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 3m33_1_B DATA FIRST_RESID 7 DATA SEQUENCE SYDRLARELG GYRHPWARVL SGPDPELTFD LWLSRLLTPQ TRVLEAGCGH DATA SEQUENCE GPDAARFGPQ AARWAAYDFS PELLKLARAN APHADVYEWN GKGELPAGLG DATA SEQUENCE APFGLIVSRR GPTSVILRLP ELAAPDAHFL YVGPRLNVPE VPERLAAVGW DATA SEQUENCE DIVAEDHVSV LAHAPTWEDW QXRGEFXGKL ARRADWDAEA TVRGXPYREE DATA SEQUENCE RHLVLARQLG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.669 174.600 0.116 0.000 1.055 7 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 7 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 8 Y N 2.339 122.630 120.300 -0.016 0.000 2.532 8 Y HA 0.249 4.800 4.550 0.001 0.000 0.283 8 Y C 1.555 177.442 175.900 -0.021 0.000 1.181 8 Y CA -0.860 57.228 58.100 -0.020 0.000 1.256 8 Y CB -0.394 38.053 38.460 -0.022 0.000 1.112 8 Y HN 0.605 nan 8.280 nan 0.000 0.521 9 D N 0.339 120.811 120.400 0.120 0.000 2.116 9 D HA -0.209 4.431 4.640 0.001 0.000 0.193 9 D C 2.270 178.597 176.300 0.045 0.000 0.998 9 D CA 1.328 55.364 54.000 0.061 0.000 0.836 9 D CB 0.026 40.846 40.800 0.034 0.000 0.951 9 D HN 0.283 nan 8.370 nan 0.000 0.449 10 R N 0.151 120.677 120.500 0.045 0.000 2.090 10 R HA 0.009 4.349 4.340 0.001 0.000 0.228 10 R C 2.465 178.768 176.300 0.005 0.000 1.110 10 R CA 0.530 56.643 56.100 0.022 0.000 0.973 10 R CB -0.160 30.151 30.300 0.019 0.000 0.869 10 R HN 0.158 nan 8.270 nan 0.000 0.440 11 L N 0.151 121.375 121.223 0.001 0.000 2.093 11 L HA -0.075 4.265 4.340 0.001 0.000 0.208 11 L C 2.669 179.507 176.870 -0.052 0.000 1.085 11 L CA 1.154 55.964 54.840 -0.050 0.000 0.755 11 L CB -0.534 41.454 42.059 -0.118 0.000 0.904 11 L HN 0.295 nan 8.230 nan 0.000 0.435 12 A N 0.048 122.858 122.820 -0.017 0.000 1.902 12 A HA -0.236 4.085 4.320 0.001 0.000 0.217 12 A C 2.445 180.013 177.584 -0.025 0.000 1.181 12 A CA 1.637 53.661 52.037 -0.021 0.000 0.623 12 A CB -0.536 18.474 19.000 0.016 0.000 0.818 12 A HN 0.292 nan 8.150 nan 0.000 0.443 13 R N -0.698 119.796 120.500 -0.010 0.000 2.080 13 R HA -0.205 4.135 4.340 0.001 0.000 0.236 13 R C 2.261 178.554 176.300 -0.010 0.000 1.137 13 R CA 1.937 58.033 56.100 -0.007 0.000 0.943 13 R CB -0.257 30.044 30.300 0.002 0.000 0.846 13 R HN 0.584 nan 8.270 nan 0.000 0.431 14 E N 0.377 120.569 120.200 -0.014 0.000 2.051 14 E HA -0.202 4.148 4.350 0.001 0.000 0.192 14 E C 1.804 178.398 176.600 -0.009 0.000 0.991 14 E CA 1.144 57.538 56.400 -0.009 0.000 0.799 14 E CB -0.241 29.447 29.700 -0.021 0.000 0.748 14 E HN 0.235 nan 8.360 nan 0.000 0.449 15 L N -0.230 120.961 121.223 -0.053 0.000 2.083 15 L HA 0.046 4.386 4.340 0.001 0.000 0.209 15 L C 2.099 178.941 176.870 -0.047 0.000 1.083 15 L CA 2.323 57.109 54.840 -0.089 0.000 0.752 15 L CB -0.927 41.010 42.059 -0.204 0.000 0.899 15 L HN 0.220 nan 8.230 nan 0.000 0.433 16 G N -1.108 107.660 108.800 -0.053 0.000 2.422 16 G HA2 -0.160 3.801 3.960 0.001 0.000 0.218 16 G HA3 -0.160 3.801 3.960 0.001 0.000 0.218 16 G C 1.498 176.364 174.900 -0.058 0.000 1.140 16 G CA 0.471 45.535 45.100 -0.061 0.000 0.775 16 G HN 0.580 nan 8.290 nan 0.000 0.545 17 G N -0.268 108.521 108.800 -0.018 0.000 2.422 17 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 17 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 17 G C 1.603 176.493 174.900 -0.018 0.000 1.140 17 G CA 1.053 46.146 45.100 -0.010 0.000 0.775 17 G HN 0.460 nan 8.290 nan 0.000 0.545 18 Y N 1.287 121.514 120.300 -0.121 0.000 2.286 18 Y HA 0.270 4.821 4.550 0.001 0.000 0.293 18 Y C 1.585 177.347 175.900 -0.230 0.000 1.124 18 Y CA 0.072 58.092 58.100 -0.134 0.000 1.178 18 Y CB 0.099 38.514 38.460 -0.075 0.000 1.010 18 Y HN -0.101 nan 8.280 nan 0.000 0.536 19 R N 1.100 121.409 120.500 -0.320 0.000 2.707 19 R HA 0.034 4.375 4.340 0.001 0.000 0.270 19 R C -0.819 175.169 176.300 -0.520 0.000 1.083 19 R CA -0.134 55.683 56.100 -0.471 0.000 1.182 19 R CB -0.354 29.778 30.300 -0.279 0.000 1.084 19 R HN 0.458 nan 8.270 nan 0.000 0.528 20 H N 2.194 120.909 119.070 -0.593 0.000 2.944 20 H HA 0.064 4.620 4.556 0.001 0.000 0.278 20 H C -1.219 173.702 175.328 -0.679 0.000 1.083 20 H CA -1.504 54.038 56.048 -0.844 0.000 1.479 20 H CB 0.736 29.666 29.762 -1.387 0.000 1.486 20 H HN 0.288 nan 8.280 nan 0.000 0.493 21 P HA -0.131 nan 4.420 nan 0.000 0.228 21 P C -0.365 176.939 177.300 0.006 0.000 1.151 21 P CA 0.652 63.699 63.100 -0.090 0.000 0.770 21 P CB 0.074 31.775 31.700 0.002 0.000 0.786 22 W N -0.040 121.235 121.300 -0.042 0.000 2.436 22 W HA 0.709 5.369 4.660 0.000 0.000 0.347 22 W C -0.546 175.990 176.519 0.028 0.000 1.136 22 W CA -1.519 55.812 57.345 -0.023 0.000 1.286 22 W CB 0.319 29.745 29.460 -0.057 0.000 1.253 22 W HN -0.178 nan 8.180 nan 0.000 0.617 23 A N 3.352 126.336 122.820 0.273 0.000 2.340 23 A HA 0.757 5.077 4.320 0.001 0.000 0.268 23 A C -0.248 177.561 177.584 0.375 0.000 1.100 23 A CA -0.937 51.217 52.037 0.194 0.000 0.803 23 A CB 0.299 19.409 19.000 0.183 0.000 1.043 23 A HN 0.846 nan 8.150 nan 0.000 0.488 24 R N 0.245 120.890 120.500 0.242 0.000 2.548 24 R HA 0.598 4.938 4.340 0.001 0.000 0.280 24 R C -1.515 174.906 176.300 0.203 0.000 1.061 24 R CA -0.633 55.673 56.100 0.343 0.000 0.915 24 R CB 1.042 31.582 30.300 0.401 0.000 1.210 24 R HN 0.845 nan 8.270 nan 0.000 0.442 25 V N 1.145 121.185 119.914 0.210 0.000 2.581 25 V HA 0.626 4.746 4.120 0.001 0.000 0.303 25 V C -0.264 175.897 176.094 0.112 0.000 1.041 25 V CA -1.082 61.300 62.300 0.135 0.000 0.907 25 V CB 1.602 33.498 31.823 0.121 0.000 0.994 25 V HN 0.718 nan 8.190 nan 0.000 0.442 26 L N 3.230 124.491 121.223 0.062 0.000 2.343 26 L HA 0.493 4.833 4.340 0.001 0.000 0.275 26 L C 1.102 177.995 176.870 0.039 0.000 1.056 26 L CA -0.272 54.581 54.840 0.022 0.000 0.804 26 L CB 2.018 44.079 42.059 0.002 0.000 1.203 26 L HN 0.830 nan 8.230 nan 0.000 0.440 27 S N 0.357 116.072 115.700 0.025 0.000 2.535 27 S HA 0.241 4.712 4.470 0.001 0.000 0.214 27 S C 0.479 175.085 174.600 0.011 0.000 0.980 27 S CA 0.108 58.331 58.200 0.038 0.000 0.907 27 S CB 0.620 63.860 63.200 0.067 0.000 0.790 27 S HN 0.854 nan 8.310 nan 0.000 0.510 28 G N 1.582 110.379 108.800 -0.006 0.000 3.105 28 G HA2 0.621 4.581 3.960 0.001 0.000 0.277 28 G HA3 0.621 4.581 3.960 0.001 0.000 0.277 28 G C -3.274 171.622 174.900 -0.008 0.000 1.375 28 G CA -1.593 43.502 45.100 -0.008 0.000 0.962 28 G HN -0.022 nan 8.290 nan 0.000 0.541 29 P HA 0.179 nan 4.420 nan 0.000 0.269 29 P C -0.575 176.717 177.300 -0.013 0.000 1.209 29 P CA -0.276 62.820 63.100 -0.008 0.000 0.776 29 P CB 0.607 32.302 31.700 -0.007 0.000 0.876 30 D N 3.767 124.160 120.400 -0.011 0.000 2.581 30 D HA -0.067 4.574 4.640 0.001 0.000 0.238 30 D C -1.266 175.019 176.300 -0.026 0.000 1.145 30 D CA -1.141 52.850 54.000 -0.015 0.000 0.866 30 D CB 0.270 41.065 40.800 -0.008 0.000 1.151 30 D HN 0.220 nan 8.370 nan 0.000 0.500 31 P HA -0.057 nan 4.420 nan 0.000 0.242 31 P C 0.080 177.338 177.300 -0.069 0.000 1.197 31 P CA 0.718 63.791 63.100 -0.045 0.000 0.765 31 P CB 0.290 31.969 31.700 -0.035 0.000 0.936 32 E N -1.024 119.140 120.200 -0.060 0.000 2.501 32 E HA 0.082 4.433 4.350 0.001 0.000 0.200 32 E C 1.386 177.987 176.600 0.001 0.000 1.016 32 E CA -0.348 56.016 56.400 -0.061 0.000 0.921 32 E CB -0.134 29.511 29.700 -0.093 0.000 1.034 32 E HN 0.035 nan 8.360 nan 0.000 0.468 33 L N 0.822 122.031 121.223 -0.024 0.000 2.079 33 L HA -0.167 4.173 4.340 0.001 0.000 0.210 33 L C 2.065 178.900 176.870 -0.057 0.000 1.081 33 L CA 1.914 56.747 54.840 -0.013 0.000 0.752 33 L CB -0.390 41.657 42.059 -0.019 0.000 0.896 33 L HN 0.050 nan 8.230 nan 0.000 0.433 34 T N -1.202 113.256 114.554 -0.159 0.000 2.857 34 T HA -0.156 4.194 4.350 0.001 0.000 0.266 34 T C 1.611 175.988 174.700 -0.539 0.000 1.048 34 T CA 1.274 63.149 62.100 -0.376 0.000 1.139 34 T CB -0.468 68.092 68.868 -0.514 0.000 0.874 34 T HN 0.350 nan 8.240 nan 0.000 0.455 35 F N 2.735 122.386 119.950 -0.498 0.000 2.091 35 F HA -0.201 4.326 4.527 0.001 0.000 0.299 35 F C 1.783 177.484 175.800 -0.166 0.000 1.103 35 F CA 1.559 59.350 58.000 -0.347 0.000 1.228 35 F CB -0.323 38.519 39.000 -0.263 0.000 0.984 35 F HN 0.048 nan 8.300 nan 0.000 0.477 36 D N 0.460 120.865 120.400 0.008 0.000 2.117 36 D HA -0.181 4.459 4.640 0.001 0.000 0.197 36 D C 2.503 178.793 176.300 -0.016 0.000 0.987 36 D CA 1.268 55.292 54.000 0.041 0.000 0.829 36 D CB -0.624 40.300 40.800 0.206 0.000 0.961 36 D HN 0.345 nan 8.370 nan 0.000 0.460 37 L N -0.343 120.880 121.223 -0.000 0.000 1.989 37 L HA -0.196 4.145 4.340 0.001 0.000 0.211 37 L C 2.237 179.186 176.870 0.132 0.000 1.071 37 L CA 1.158 56.040 54.840 0.070 0.000 0.749 37 L CB -0.178 41.934 42.059 0.088 0.000 0.890 37 L HN 0.176 nan 8.230 nan 0.000 0.431 38 W N -0.632 120.566 121.300 -0.170 0.000 2.363 38 W HA -0.203 4.458 4.660 0.001 0.000 0.296 38 W C 2.276 178.601 176.519 -0.323 0.000 1.212 38 W CA 0.550 57.764 57.345 -0.219 0.000 1.260 38 W CB -1.036 28.294 29.460 -0.216 0.000 1.131 38 W HN 0.198 nan 8.180 nan 0.000 0.530 39 L N 0.299 121.361 121.223 -0.268 0.000 2.027 39 L HA -0.142 4.198 4.340 0.001 0.000 0.206 39 L C 2.579 179.264 176.870 -0.307 0.000 1.074 39 L CA 2.499 57.055 54.840 -0.474 0.000 0.745 39 L CB -1.541 39.969 42.059 -0.914 0.000 0.898 39 L HN -0.091 nan 8.230 nan 0.000 0.433 40 S N -0.548 115.047 115.700 -0.175 0.000 2.370 40 S HA -0.230 4.241 4.470 0.001 0.000 0.226 40 S C 2.166 176.772 174.600 0.010 0.000 1.033 40 S CA 1.486 59.705 58.200 0.031 0.000 1.011 40 S CB -0.249 63.049 63.200 0.163 0.000 0.852 40 S HN 0.558 nan 8.310 nan 0.000 0.457 41 R N 0.099 120.591 120.500 -0.014 0.000 2.120 41 R HA 0.027 4.368 4.340 0.001 0.000 0.234 41 R C 2.168 178.423 176.300 -0.076 0.000 1.123 41 R CA 1.343 57.422 56.100 -0.034 0.000 0.975 41 R CB -0.388 29.883 30.300 -0.048 0.000 0.866 41 R HN 0.410 nan 8.270 nan 0.000 0.446 42 L N 0.645 121.798 121.223 -0.117 0.000 2.395 42 L HA 0.030 4.371 4.340 0.001 0.000 0.218 42 L C 0.522 177.356 176.870 -0.060 0.000 1.130 42 L CA 0.243 54.995 54.840 -0.146 0.000 0.826 42 L CB 0.078 42.011 42.059 -0.210 0.000 0.941 42 L HN 0.069 nan 8.230 nan 0.000 0.451 43 L N 0.427 121.640 121.223 -0.017 0.000 2.281 43 L HA 0.270 4.611 4.340 0.001 0.000 0.285 43 L C 0.370 177.277 176.870 0.062 0.000 1.074 43 L CA -0.218 54.653 54.840 0.051 0.000 0.817 43 L CB 0.981 43.111 42.059 0.120 0.000 1.168 43 L HN 0.113 nan 8.230 nan 0.000 0.434 44 T N -0.381 114.213 114.554 0.067 0.000 2.907 44 T HA 0.466 4.816 4.350 0.001 0.000 0.290 44 T C -2.334 172.411 174.700 0.076 0.000 1.066 44 T CA -1.997 60.140 62.100 0.062 0.000 1.012 44 T CB 2.122 71.017 68.868 0.044 0.000 1.184 44 T HN 0.170 nan 8.240 nan 0.000 0.522 45 P HA 0.054 nan 4.420 nan 0.000 0.228 45 P C 0.786 178.124 177.300 0.064 0.000 1.151 45 P CA 0.748 63.888 63.100 0.066 0.000 0.770 45 P CB 0.022 31.751 31.700 0.048 0.000 0.786 46 Q N -1.984 117.851 119.800 0.058 0.000 2.319 46 Q HA 0.101 4.441 4.340 0.001 0.000 0.202 46 Q C 0.206 176.246 176.000 0.066 0.000 0.896 46 Q CA 0.468 56.303 55.803 0.053 0.000 0.942 46 Q CB -0.468 28.294 28.738 0.040 0.000 1.083 46 Q HN 0.079 nan 8.270 nan 0.000 0.510 47 T N 1.904 116.507 114.554 0.081 0.000 2.737 47 T HA 0.305 4.655 4.350 0.001 0.000 0.296 47 T C -0.122 174.646 174.700 0.114 0.000 0.922 47 T CA -0.273 61.881 62.100 0.090 0.000 1.079 47 T CB 0.391 69.310 68.868 0.084 0.000 0.892 47 T HN 0.081 nan 8.240 nan 0.000 0.514 48 R N 2.317 122.892 120.500 0.125 0.000 2.265 48 R HA 0.574 4.914 4.340 0.001 0.000 0.319 48 R C -0.796 175.660 176.300 0.260 0.000 1.006 48 R CA -0.650 55.562 56.100 0.188 0.000 0.880 48 R CB 1.056 31.439 30.300 0.137 0.000 1.077 48 R HN 0.352 nan 8.270 nan 0.000 0.454 49 V N 4.601 124.595 119.914 0.132 0.000 2.555 49 V HA 0.367 4.487 4.120 0.001 0.000 0.302 49 V C -0.793 175.012 176.094 -0.481 0.000 1.038 49 V CA -0.951 61.203 62.300 -0.244 0.000 0.887 49 V CB 1.855 33.243 31.823 -0.725 0.000 0.991 49 V HN 0.493 nan 8.190 nan 0.000 0.434 50 L N 3.973 124.737 121.223 -0.765 0.000 2.325 50 L HA 0.591 4.932 4.340 0.001 0.000 0.281 50 L C -0.259 176.278 176.870 -0.555 0.000 1.004 50 L CA 0.098 54.413 54.840 -0.876 0.000 0.823 50 L CB 1.506 42.757 42.059 -1.348 0.000 1.236 50 L HN 0.801 nan 8.230 nan 0.000 0.415 51 E N 4.131 124.056 120.200 -0.458 0.000 2.156 51 E HA 0.649 4.999 4.350 0.001 0.000 0.279 51 E C -1.102 175.249 176.600 -0.414 0.000 0.965 51 E CA -0.812 55.411 56.400 -0.295 0.000 0.789 51 E CB 1.433 31.124 29.700 -0.016 0.000 1.098 51 E HN 0.823 nan 8.360 nan 0.000 0.397 52 A N 3.267 125.822 122.820 -0.441 0.000 2.276 52 A HA 0.554 4.875 4.320 0.001 0.000 0.300 52 A C 0.655 177.955 177.584 -0.474 0.000 1.235 52 A CA 0.258 51.791 52.037 -0.840 0.000 0.867 52 A CB 0.365 19.151 19.000 -0.356 0.000 1.137 52 A HN 0.904 nan 8.150 nan 0.000 0.527 53 G N 1.270 109.751 108.800 -0.532 0.000 2.385 53 G HA2 -0.215 3.745 3.960 0.001 0.000 0.294 53 G HA3 -0.215 3.745 3.960 0.001 0.000 0.294 53 G C 0.781 175.648 174.900 -0.055 0.000 1.070 53 G CA 0.430 45.450 45.100 -0.134 0.000 1.172 53 G HN 2.136 nan 8.290 nan 0.000 0.516 54 C N -0.222 119.043 119.300 -0.058 0.000 2.472 54 C HA 0.490 4.951 4.460 0.001 0.000 0.278 54 C C 2.643 177.565 174.990 -0.113 0.000 1.447 54 C CA 0.467 59.479 59.018 -0.011 0.000 1.773 54 C CB -1.312 26.462 27.740 0.057 0.000 1.793 54 C HN 2.502 nan 8.230 nan 0.000 0.544 55 G N 2.122 110.800 108.800 -0.204 0.000 2.611 55 G HA2 -0.341 3.620 3.960 0.001 0.000 0.301 55 G HA3 -0.341 3.620 3.960 0.001 0.000 0.301 55 G C 0.525 175.228 174.900 -0.328 0.000 1.233 55 G CA 0.952 45.715 45.100 -0.562 0.000 0.993 55 G HN 1.141 nan 8.290 nan 0.000 0.553 56 H N 2.033 120.853 119.070 -0.416 0.000 2.555 56 H HA 0.370 4.927 4.556 0.001 0.000 0.283 56 H C 1.713 176.964 175.328 -0.129 0.000 1.037 56 H CA 0.781 56.697 56.048 -0.220 0.000 1.169 56 H CB -0.627 29.024 29.762 -0.184 0.000 1.375 56 H HN 2.348 nan 8.280 nan 0.000 0.582 57 G N 2.083 110.676 108.800 -0.346 0.000 2.149 57 G HA2 -0.244 3.716 3.960 0.001 0.000 0.235 57 G HA3 -0.244 3.716 3.960 0.001 0.000 0.235 57 G C -1.168 173.550 174.900 -0.303 0.000 1.018 57 G CA 0.105 45.059 45.100 -0.244 0.000 0.728 57 G HN 0.456 nan 8.290 nan 0.000 0.508 58 P HA -0.025 nan 4.420 nan 0.000 0.217 58 P C 1.034 178.229 177.300 -0.175 0.000 1.150 58 P CA 1.382 64.307 63.100 -0.292 0.000 0.832 58 P CB 0.196 31.730 31.700 -0.275 0.000 0.787 59 D N -0.133 120.216 120.400 -0.085 0.000 2.194 59 D HA 0.007 4.647 4.640 0.001 0.000 0.204 59 D C 2.149 178.200 176.300 -0.415 0.000 0.964 59 D CA 1.028 55.041 54.000 0.022 0.000 0.846 59 D CB -0.462 40.527 40.800 0.316 0.000 0.962 59 D HN 0.066 nan 8.370 nan 0.000 0.490 60 A N 1.315 123.839 122.820 -0.493 0.000 1.908 60 A HA -0.113 4.208 4.320 0.001 0.000 0.218 60 A C 2.292 179.481 177.584 -0.658 0.000 1.181 60 A CA 2.276 53.747 52.037 -0.944 0.000 0.627 60 A CB -0.541 18.241 19.000 -0.362 0.000 0.818 60 A HN 0.246 nan 8.150 nan 0.000 0.445 61 A N -0.832 121.758 122.820 -0.383 0.000 1.970 61 A HA -0.001 4.320 4.320 0.001 0.000 0.216 61 A C 2.223 179.635 177.584 -0.286 0.000 1.170 61 A CA 1.428 53.304 52.037 -0.269 0.000 0.645 61 A CB -0.364 18.522 19.000 -0.191 0.000 0.816 61 A HN 0.566 nan 8.150 nan 0.000 0.447 62 R N -1.820 118.469 120.500 -0.352 0.000 2.062 62 R HA 0.010 4.351 4.340 0.001 0.000 0.226 62 R C 1.286 177.255 176.300 -0.552 0.000 1.125 62 R CA 1.608 57.434 56.100 -0.456 0.000 0.966 62 R CB -0.253 29.716 30.300 -0.552 0.000 0.861 62 R HN 0.416 nan 8.270 nan 0.000 0.433 63 F N -0.038 119.680 119.950 -0.386 0.000 2.714 63 F HA 0.330 4.857 4.527 0.001 0.000 0.294 63 F C 2.138 177.729 175.800 -0.350 0.000 1.120 63 F CA 0.481 58.283 58.000 -0.329 0.000 1.398 63 F CB -0.267 38.572 39.000 -0.268 0.000 1.120 63 F HN 0.191 nan 8.300 nan 0.000 0.589 64 G N 1.985 110.514 108.800 -0.450 0.000 2.599 64 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 64 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 64 G C -0.623 174.323 174.900 0.078 0.000 1.193 64 G CA 1.050 46.032 45.100 -0.196 0.000 0.778 64 G HN 0.217 nan 8.290 nan 0.000 0.589 65 P HA -0.012 nan 4.420 nan 0.000 0.225 65 P C 1.525 178.877 177.300 0.087 0.000 1.148 65 P CA 1.084 64.213 63.100 0.048 0.000 0.779 65 P CB 0.106 31.807 31.700 0.002 0.000 0.780 66 Q N -0.630 119.248 119.800 0.131 0.000 2.432 66 Q HA 0.159 4.500 4.340 0.001 0.000 0.205 66 Q C 0.449 176.562 176.000 0.187 0.000 0.945 66 Q CA 0.147 56.045 55.803 0.159 0.000 0.924 66 Q CB -0.345 28.524 28.738 0.217 0.000 1.016 66 Q HN 0.082 nan 8.270 nan 0.000 0.503 67 A N -1.177 121.788 122.820 0.242 0.000 2.299 67 A HA 0.729 5.050 4.320 0.001 0.000 0.332 67 A C 0.737 178.435 177.584 0.190 0.000 1.131 67 A CA -0.030 52.155 52.037 0.247 0.000 0.844 67 A CB 0.746 19.978 19.000 0.387 0.000 1.251 67 A HN 0.255 nan 8.150 nan 0.000 0.486 68 A N 0.130 123.043 122.820 0.154 0.000 1.972 68 A HA 0.180 4.500 4.320 0.001 0.000 0.219 68 A C 1.187 178.864 177.584 0.155 0.000 1.169 68 A CA 1.873 53.985 52.037 0.126 0.000 0.635 68 A CB -0.141 18.917 19.000 0.096 0.000 0.810 68 A HN 0.881 nan 8.150 nan 0.000 0.446 69 R N -2.449 118.177 120.500 0.210 0.000 2.604 69 R HA 0.282 4.623 4.340 0.001 0.000 0.261 69 R C -2.385 174.122 176.300 0.344 0.000 1.080 69 R CA -0.633 55.620 56.100 0.255 0.000 0.917 69 R CB 0.683 31.108 30.300 0.210 0.000 1.252 69 R HN 0.374 nan 8.270 nan 0.000 0.456 70 W N 4.795 126.196 121.300 0.168 0.000 2.463 70 W HA 0.633 5.293 4.660 0.001 0.000 0.316 70 W C -1.449 175.182 176.519 0.187 0.000 1.004 70 W CA -0.375 57.066 57.345 0.159 0.000 1.309 70 W CB 1.566 31.101 29.460 0.126 0.000 1.288 70 W HN 0.735 nan 8.180 nan 0.000 0.423 71 A N 3.788 126.716 122.820 0.181 0.000 2.306 71 A HA 0.888 5.208 4.320 0.001 0.000 0.314 71 A C -0.905 176.777 177.584 0.164 0.000 1.164 71 A CA -0.350 51.862 52.037 0.291 0.000 0.822 71 A CB 1.127 20.335 19.000 0.346 0.000 1.130 71 A HN 0.857 nan 8.150 nan 0.000 0.496 72 A N 1.013 124.056 122.820 0.371 0.000 2.549 72 A HA 0.783 5.104 4.320 0.001 0.000 0.297 72 A C -1.100 176.743 177.584 0.432 0.000 1.061 72 A CA -0.499 51.715 52.037 0.294 0.000 0.690 72 A CB 0.979 20.199 19.000 0.366 0.000 1.287 72 A HN 1.865 nan 8.150 nan 0.000 0.402 73 Y N -0.332 120.130 120.300 0.269 0.000 2.581 73 Y HA 0.901 5.451 4.550 0.001 0.000 0.345 73 Y C -0.989 175.036 175.900 0.208 0.000 1.036 73 Y CA -1.128 57.159 58.100 0.310 0.000 1.042 73 Y CB 1.697 40.424 38.460 0.445 0.000 1.289 73 Y HN 0.646 nan 8.280 nan 0.000 0.471 74 D N 0.965 121.636 120.400 0.451 0.000 2.623 74 D HA 0.203 4.844 4.640 0.001 0.000 0.241 74 D C -1.371 175.186 176.300 0.428 0.000 1.241 74 D CA -0.422 53.770 54.000 0.320 0.000 0.788 74 D CB 2.291 43.173 40.800 0.137 0.000 1.413 74 D HN 0.560 nan 8.370 nan 0.000 0.429 75 F N 1.137 121.170 119.950 0.139 0.000 2.695 75 F HA 0.190 4.718 4.527 0.001 0.000 0.303 75 F C 0.907 176.752 175.800 0.074 0.000 1.091 75 F CA 0.047 58.113 58.000 0.111 0.000 1.300 75 F CB 0.371 39.419 39.000 0.081 0.000 1.071 75 F HN 0.087 nan 8.300 nan 0.000 0.578 76 S N 1.375 117.150 115.700 0.127 0.000 2.410 76 S HA 0.286 4.757 4.470 0.001 0.000 0.304 76 S C -1.652 172.944 174.600 -0.006 0.000 1.095 76 S CA -1.526 56.690 58.200 0.028 0.000 1.089 76 S CB 0.937 64.155 63.200 0.031 0.000 0.968 76 S HN -0.111 nan 8.310 nan 0.000 0.480 77 P HA -0.119 nan 4.420 nan 0.000 0.216 77 P C 1.167 178.448 177.300 -0.031 0.000 1.150 77 P CA 1.074 64.152 63.100 -0.037 0.000 0.837 77 P CB 0.199 31.867 31.700 -0.053 0.000 0.786 78 E N -0.451 119.729 120.200 -0.033 0.000 2.046 78 E HA -0.060 4.291 4.350 0.001 0.000 0.190 78 E C 2.211 178.779 176.600 -0.053 0.000 0.982 78 E CA 0.878 57.255 56.400 -0.040 0.000 0.800 78 E CB -0.958 28.722 29.700 -0.034 0.000 0.756 78 E HN 0.311 nan 8.360 nan 0.000 0.449 79 L N 0.690 121.879 121.223 -0.056 0.000 2.083 79 L HA -0.162 4.178 4.340 0.001 0.000 0.209 79 L C 2.621 179.457 176.870 -0.057 0.000 1.083 79 L CA 0.866 55.656 54.840 -0.083 0.000 0.752 79 L CB -0.485 41.487 42.059 -0.144 0.000 0.899 79 L HN 0.103 nan 8.230 nan 0.000 0.433 80 L N -0.470 120.735 121.223 -0.031 0.000 2.141 80 L HA -0.202 4.139 4.340 0.001 0.000 0.209 80 L C 2.605 179.456 176.870 -0.032 0.000 1.094 80 L CA 1.172 56.005 54.840 -0.013 0.000 0.763 80 L CB -0.422 41.647 42.059 0.017 0.000 0.908 80 L HN 0.215 nan 8.230 nan 0.000 0.437 81 K N 0.254 120.628 120.400 -0.043 0.000 2.032 81 K HA -0.175 4.145 4.320 0.001 0.000 0.209 81 K C 2.085 178.640 176.600 -0.075 0.000 1.048 81 K CA 1.299 57.552 56.287 -0.057 0.000 0.927 81 K CB -0.248 32.216 32.500 -0.060 0.000 0.712 81 K HN 0.240 nan 8.250 nan 0.000 0.441 82 L N 0.330 121.506 121.223 -0.079 0.000 2.056 82 L HA -0.168 4.172 4.340 0.001 0.000 0.207 82 L C 2.604 179.439 176.870 -0.059 0.000 1.078 82 L CA 1.111 55.903 54.840 -0.081 0.000 0.749 82 L CB -0.588 41.437 42.059 -0.056 0.000 0.901 82 L HN 0.213 nan 8.230 nan 0.000 0.433 83 A N 0.100 122.891 122.820 -0.049 0.000 1.933 83 A HA -0.190 4.131 4.320 0.001 0.000 0.218 83 A C 2.397 179.943 177.584 -0.064 0.000 1.175 83 A CA 1.398 53.400 52.037 -0.058 0.000 0.628 83 A CB -0.442 18.532 19.000 -0.043 0.000 0.814 83 A HN 0.313 nan 8.150 nan 0.000 0.444 84 R N -0.684 119.780 120.500 -0.060 0.000 2.092 84 R HA -0.032 4.308 4.340 0.001 0.000 0.231 84 R C 2.421 178.666 176.300 -0.091 0.000 1.119 84 R CA 1.117 57.175 56.100 -0.069 0.000 0.970 84 R CB -0.357 29.907 30.300 -0.061 0.000 0.864 84 R HN 0.518 nan 8.270 nan 0.000 0.440 85 A N 1.098 123.864 122.820 -0.089 0.000 1.929 85 A HA -0.150 4.171 4.320 0.001 0.000 0.216 85 A C 1.885 179.406 177.584 -0.105 0.000 1.176 85 A CA 1.315 53.294 52.037 -0.096 0.000 0.628 85 A CB -0.396 18.545 19.000 -0.098 0.000 0.816 85 A HN 0.206 nan 8.150 nan 0.000 0.444 86 N N 0.118 118.760 118.700 -0.097 0.000 2.216 86 N HA 0.043 4.784 4.740 0.001 0.000 0.183 86 N C 0.400 175.837 175.510 -0.122 0.000 1.017 86 N CA 1.283 54.276 53.050 -0.095 0.000 0.861 86 N CB -0.119 38.321 38.487 -0.078 0.000 0.986 86 N HN 0.319 nan 8.380 nan 0.000 0.428 87 A N 0.199 122.939 122.820 -0.132 0.000 3.159 87 A HA 0.402 4.722 4.320 0.001 0.000 0.330 87 A C -1.935 175.548 177.584 -0.168 0.000 1.032 87 A CA -0.985 50.964 52.037 -0.147 0.000 0.841 87 A CB 0.793 19.712 19.000 -0.136 0.000 1.093 87 A HN 0.103 nan 8.150 nan 0.000 0.478 88 P HA -0.143 nan 4.420 nan 0.000 0.225 88 P C 0.493 177.609 177.300 -0.307 0.000 1.148 88 P CA 1.221 64.123 63.100 -0.331 0.000 0.779 88 P CB 0.064 31.493 31.700 -0.452 0.000 0.780 89 H N -0.934 118.135 119.070 -0.002 0.000 2.575 89 H HA 0.381 4.937 4.556 0.001 0.000 0.267 89 H C 1.096 176.460 175.328 0.061 0.000 0.966 89 H CA -0.273 55.789 56.048 0.023 0.000 1.165 89 H CB -0.103 29.671 29.762 0.019 0.000 1.433 89 H HN 0.091 nan 8.280 nan 0.000 0.544 90 A N 1.348 124.247 122.820 0.131 0.000 2.332 90 A HA 0.157 4.477 4.320 0.001 0.000 0.258 90 A C -0.066 177.606 177.584 0.148 0.000 1.087 90 A CA -0.402 51.752 52.037 0.195 0.000 0.802 90 A CB 0.435 19.547 19.000 0.187 0.000 1.042 90 A HN 0.087 nan 8.150 nan 0.000 0.489 91 D N 1.023 121.545 120.400 0.202 0.000 2.274 91 D HA 0.424 5.065 4.640 0.001 0.000 0.239 91 D C -0.897 175.421 176.300 0.028 0.000 1.104 91 D CA 0.208 54.255 54.000 0.078 0.000 0.840 91 D CB 1.559 42.481 40.800 0.203 0.000 1.100 91 D HN 0.118 nan 8.370 nan 0.000 0.477 92 V N 3.621 123.394 119.914 -0.236 0.000 2.540 92 V HA 0.356 4.477 4.120 0.001 0.000 0.302 92 V C -0.943 174.977 176.094 -0.289 0.000 1.035 92 V CA -0.695 61.554 62.300 -0.086 0.000 0.873 92 V CB 1.155 32.973 31.823 -0.009 0.000 0.992 92 V HN 0.386 nan 8.190 nan 0.000 0.428 93 Y N 1.498 121.926 120.300 0.213 0.000 2.462 93 Y HA 0.428 4.978 4.550 0.001 0.000 0.346 93 Y C 0.349 176.420 175.900 0.285 0.000 0.976 93 Y CA -0.801 57.425 58.100 0.209 0.000 1.044 93 Y CB 1.848 40.423 38.460 0.191 0.000 1.230 93 Y HN 0.601 nan 8.280 nan 0.000 0.455 94 E N 3.222 123.643 120.200 0.369 0.000 1.865 94 E HA 0.143 4.494 4.350 0.001 0.000 0.269 94 E C -1.534 175.407 176.600 0.568 0.000 1.177 94 E CA -0.071 56.544 56.400 0.359 0.000 0.932 94 E CB 0.345 30.152 29.700 0.179 0.000 1.066 94 E HN 0.584 nan 8.360 nan 0.000 0.405 95 W N 3.406 124.957 121.300 0.419 0.000 3.066 95 W HA 0.246 4.907 4.660 0.001 0.000 0.330 95 W C -0.888 175.684 176.519 0.090 0.000 1.253 95 W CA -0.839 56.639 57.345 0.223 0.000 1.187 95 W CB 0.796 30.192 29.460 -0.106 0.000 1.434 95 W HN 0.371 nan 8.180 nan 0.000 0.572 96 N N 1.158 119.318 118.700 -0.900 0.000 2.241 96 N HA 0.286 5.027 4.740 0.001 0.000 0.238 96 N C 0.821 175.621 175.510 -1.184 0.000 1.244 96 N CA 0.277 52.793 53.050 -0.890 0.000 0.880 96 N CB 0.722 38.498 38.487 -1.184 0.000 1.179 96 N HN 1.177 nan 8.380 nan 0.000 0.513 97 G N 0.185 107.430 108.800 -2.591 0.000 2.159 97 G HA2 -0.297 3.663 3.960 0.001 0.000 0.256 97 G HA3 -0.297 3.663 3.960 0.001 0.000 0.256 97 G C -0.355 173.812 174.900 -1.221 0.000 0.977 97 G CA 0.368 44.065 45.100 -2.339 0.000 0.652 97 G HN 0.480 nan 8.290 nan 0.000 0.531 98 K N -0.053 119.784 120.400 -0.938 0.000 2.259 98 K HA 0.622 4.942 4.320 0.001 0.000 0.249 98 K C 0.916 177.563 176.600 0.078 0.000 0.942 98 K CA -0.073 56.039 56.287 -0.292 0.000 0.816 98 K CB 1.863 34.184 32.500 -0.298 0.000 1.155 98 K HN 1.288 nan 8.250 nan 0.000 0.428 99 G N 1.566 110.419 108.800 0.089 0.000 2.598 99 G HA2 -0.225 3.735 3.960 0.001 0.000 0.244 99 G HA3 -0.225 3.735 3.960 0.001 0.000 0.244 99 G C -0.687 174.322 174.900 0.181 0.000 1.302 99 G CA -0.617 44.560 45.100 0.128 0.000 0.903 99 G HN 0.542 nan 8.290 nan 0.000 0.575 100 E N -0.295 119.965 120.200 0.101 0.000 2.467 100 E HA 0.195 4.546 4.350 0.001 0.000 0.264 100 E C 0.726 177.266 176.600 -0.101 0.000 1.020 100 E CA -0.283 56.123 56.400 0.010 0.000 0.945 100 E CB 0.331 30.015 29.700 -0.026 0.000 0.942 100 E HN 0.400 nan 8.360 nan 0.000 0.449 101 L N 4.911 126.005 121.223 -0.216 0.000 2.455 101 L HA 0.115 4.456 4.340 0.001 0.000 0.272 101 L C -1.858 174.646 176.870 -0.610 0.000 1.174 101 L CA -1.237 53.278 54.840 -0.543 0.000 0.869 101 L CB -0.718 41.144 42.059 -0.327 0.000 1.130 101 L HN 0.288 nan 8.230 nan 0.000 0.474 102 P HA 0.058 nan 4.420 nan 0.000 0.266 102 P C -0.762 176.336 177.300 -0.336 0.000 1.193 102 P CA -0.239 62.513 63.100 -0.580 0.000 0.770 102 P CB 0.404 31.695 31.700 -0.681 0.000 0.836 103 A N 2.630 125.362 122.820 -0.146 0.000 2.520 103 A HA 0.438 4.758 4.320 0.001 0.000 0.245 103 A C 1.524 179.110 177.584 0.003 0.000 1.072 103 A CA 0.570 52.567 52.037 -0.067 0.000 0.761 103 A CB -1.172 17.816 19.000 -0.019 0.000 1.004 103 A HN 0.907 nan 8.150 nan 0.000 0.499 104 G N 1.284 110.077 108.800 -0.011 0.000 2.162 104 G HA2 -0.258 3.702 3.960 0.001 0.000 0.260 104 G HA3 -0.258 3.702 3.960 0.001 0.000 0.260 104 G C 0.896 175.826 174.900 0.051 0.000 0.976 104 G CA 0.392 45.527 45.100 0.060 0.000 0.655 104 G HN 0.974 nan 8.290 nan 0.000 0.533 105 L N 0.406 121.520 121.223 -0.181 0.000 2.064 105 L HA 0.013 4.354 4.340 0.001 0.000 0.216 105 L C 2.209 179.085 176.870 0.009 0.000 1.077 105 L CA 2.979 57.611 54.840 -0.347 0.000 0.766 105 L CB -0.615 41.199 42.059 -0.409 0.000 0.890 105 L HN 1.646 nan 8.230 nan 0.000 0.435 106 G N -1.224 107.539 108.800 -0.060 0.000 2.164 106 G HA2 -0.172 3.788 3.960 0.001 0.000 0.212 106 G HA3 -0.172 3.788 3.960 0.001 0.000 0.212 106 G C 0.275 174.848 174.900 -0.545 0.000 1.031 106 G CA 0.207 45.215 45.100 -0.153 0.000 0.730 106 G HN 0.805 nan 8.290 nan 0.000 0.501 107 A N 0.276 122.816 122.820 -0.466 0.000 2.406 107 A HA 0.743 5.064 4.320 0.001 0.000 0.243 107 A C -0.598 176.751 177.584 -0.392 0.000 1.082 107 A CA -0.154 51.520 52.037 -0.605 0.000 0.786 107 A CB 0.186 19.106 19.000 -0.134 0.000 1.029 107 A HN 0.439 nan 8.150 nan 0.000 0.495 108 P HA 0.644 nan 4.420 nan 0.000 0.281 108 P C -1.203 175.815 177.300 -0.469 0.000 1.264 108 P CA -0.264 62.664 63.100 -0.287 0.000 0.824 108 P CB 0.542 32.191 31.700 -0.085 0.000 1.092 109 F N -1.537 118.441 119.950 0.047 0.000 2.546 109 F HA 0.491 5.019 4.527 0.001 0.000 0.320 109 F C 1.553 177.392 175.800 0.065 0.000 1.076 109 F CA -0.335 57.691 58.000 0.043 0.000 0.928 109 F CB 1.774 40.796 39.000 0.036 0.000 1.189 109 F HN 0.405 nan 8.300 nan 0.000 0.465 110 G N 1.083 110.026 108.800 0.238 0.000 2.603 110 G HA2 0.198 4.159 3.960 0.001 0.000 0.214 110 G HA3 0.198 4.159 3.960 0.001 0.000 0.214 110 G C -0.547 174.474 174.900 0.200 0.000 1.140 110 G CA 0.462 45.669 45.100 0.178 0.000 0.800 110 G HN 0.383 nan 8.290 nan 0.000 0.533 111 L N 0.351 121.679 121.223 0.175 0.000 2.470 111 L HA 0.681 5.021 4.340 0.001 0.000 0.268 111 L C -1.761 175.120 176.870 0.019 0.000 0.964 111 L CA -0.948 53.956 54.840 0.106 0.000 0.839 111 L CB 2.146 44.203 42.059 -0.004 0.000 1.276 111 L HN -0.109 nan 8.230 nan 0.000 0.403 112 I N 5.765 126.383 120.570 0.080 0.000 2.362 112 I HA 0.648 4.818 4.170 0.001 0.000 0.289 112 I C -0.483 175.619 176.117 -0.026 0.000 0.994 112 I CA -0.453 60.861 61.300 0.023 0.000 1.158 112 I CB 1.802 39.904 38.000 0.169 0.000 1.315 112 I HN 0.402 nan 8.210 nan 0.000 0.451 113 V N 5.250 125.079 119.914 -0.140 0.000 2.914 113 V HA 0.837 4.957 4.120 0.001 0.000 0.314 113 V C -0.973 175.096 176.094 -0.042 0.000 1.084 113 V CA -0.139 62.079 62.300 -0.137 0.000 0.963 113 V CB 2.372 34.109 31.823 -0.143 0.000 1.025 113 V HN 0.710 nan 8.190 nan 0.000 0.432 114 S N 5.050 120.775 115.700 0.042 0.000 2.689 114 S HA 0.464 4.934 4.470 0.001 0.000 0.274 114 S C -0.893 173.702 174.600 -0.009 0.000 1.176 114 S CA -0.716 57.531 58.200 0.079 0.000 1.014 114 S CB 0.959 64.264 63.200 0.176 0.000 1.071 114 S HN 0.922 nan 8.310 nan 0.000 0.478 115 R N 3.754 124.203 120.500 -0.085 0.000 2.296 115 R HA 0.360 4.700 4.340 0.001 0.000 0.327 115 R C 0.189 176.324 176.300 -0.274 0.000 1.137 115 R CA -0.046 55.809 56.100 -0.408 0.000 1.020 115 R CB -0.187 29.936 30.300 -0.294 0.000 1.110 115 R HN 0.880 nan 8.270 nan 0.000 0.499 116 R N 1.007 121.292 120.500 -0.357 0.000 3.641 116 R HA -0.192 4.149 4.340 0.001 0.000 0.286 116 R C 0.376 176.691 176.300 0.025 0.000 1.153 116 R CA 0.687 56.684 56.100 -0.171 0.000 0.775 116 R CB -1.728 28.457 30.300 -0.193 0.000 1.215 116 R HN 0.814 nan 8.270 nan 0.000 0.474 117 G N 0.729 109.589 108.800 0.100 0.000 2.531 117 G HA2 0.573 4.534 3.960 0.001 0.000 0.281 117 G HA3 0.573 4.534 3.960 0.001 0.000 0.281 117 G C -2.402 172.581 174.900 0.139 0.000 1.382 117 G CA -0.960 44.203 45.100 0.104 0.000 1.045 117 G HN -0.045 nan 8.290 nan 0.000 0.533 118 P HA 0.189 nan 4.420 nan 0.000 0.282 118 P C 0.811 178.109 177.300 -0.004 0.000 1.262 118 P CA -0.163 62.954 63.100 0.027 0.000 0.773 118 P CB 1.157 32.848 31.700 -0.015 0.000 0.879 119 T N -1.746 112.775 114.554 -0.056 0.000 3.085 119 T HA -0.099 4.251 4.350 0.001 0.000 0.263 119 T C 1.496 176.086 174.700 -0.182 0.000 1.127 119 T CA 0.950 62.954 62.100 -0.160 0.000 1.103 119 T CB -0.885 67.843 68.868 -0.234 0.000 0.921 119 T HN 0.350 nan 8.240 nan 0.000 0.510 120 S N 1.325 116.935 115.700 -0.151 0.000 2.419 120 S HA -0.102 4.369 4.470 0.001 0.000 0.235 120 S C 1.953 176.427 174.600 -0.209 0.000 1.019 120 S CA 0.827 58.918 58.200 -0.180 0.000 0.982 120 S CB -1.106 61.983 63.200 -0.185 0.000 0.789 120 S HN 0.382 nan 8.310 nan 0.000 0.490 121 V N 2.231 122.039 119.914 -0.177 0.000 2.568 121 V HA -0.144 3.977 4.120 0.001 0.000 0.253 121 V C 2.001 177.922 176.094 -0.287 0.000 1.072 121 V CA 1.662 63.866 62.300 -0.161 0.000 1.084 121 V CB -0.673 31.147 31.823 -0.006 0.000 0.676 121 V HN 0.628 nan 8.190 nan 0.000 0.469 122 I N -0.322 119.988 120.570 -0.434 0.000 2.264 122 I HA -0.284 3.886 4.170 0.001 0.000 0.248 122 I C 2.262 178.086 176.117 -0.489 0.000 1.111 122 I CA 1.785 62.680 61.300 -0.675 0.000 1.382 122 I CB -0.340 37.227 38.000 -0.722 0.000 1.060 122 I HN 0.307 nan 8.210 nan 0.000 0.418 123 L N 0.259 121.289 121.223 -0.322 0.000 2.275 123 L HA -0.124 4.217 4.340 0.001 0.000 0.215 123 L C 2.147 178.906 176.870 -0.185 0.000 1.119 123 L CA 0.739 55.442 54.840 -0.228 0.000 0.790 123 L CB -0.494 41.465 42.059 -0.167 0.000 0.919 123 L HN 0.260 nan 8.230 nan 0.000 0.443 124 R N -0.122 120.268 120.500 -0.183 0.000 2.317 124 R HA 0.134 4.475 4.340 0.001 0.000 0.208 124 R C 1.969 178.203 176.300 -0.110 0.000 0.914 124 R CA 0.167 56.209 56.100 -0.097 0.000 1.060 124 R CB -0.387 29.898 30.300 -0.024 0.000 1.015 124 R HN 0.377 nan 8.270 nan 0.000 0.498 125 L N 1.303 122.366 121.223 -0.266 0.000 2.043 125 L HA -0.166 4.174 4.340 0.001 0.000 0.212 125 L C -0.612 176.236 176.870 -0.037 0.000 1.075 125 L CA 1.832 56.480 54.840 -0.320 0.000 0.752 125 L CB -1.403 40.080 42.059 -0.961 0.000 0.891 125 L HN 0.090 nan 8.230 nan 0.000 0.432 126 P HA -0.152 nan 4.420 nan 0.000 0.220 126 P C 1.120 178.473 177.300 0.088 0.000 1.148 126 P CA 1.234 64.405 63.100 0.119 0.000 0.803 126 P CB 0.069 31.817 31.700 0.080 0.000 0.782 127 E N -0.938 119.295 120.200 0.055 0.000 2.122 127 E HA 0.005 4.355 4.350 0.001 0.000 0.190 127 E C 1.801 178.455 176.600 0.090 0.000 0.977 127 E CA 0.712 57.148 56.400 0.059 0.000 0.820 127 E CB -0.315 29.413 29.700 0.048 0.000 0.770 127 E HN 0.252 nan 8.360 nan 0.000 0.462 128 L N 0.218 121.519 121.223 0.129 0.000 2.354 128 L HA 0.201 4.541 4.340 0.001 0.000 0.212 128 L C 0.973 178.009 176.870 0.277 0.000 1.091 128 L CA -0.281 54.699 54.840 0.233 0.000 0.828 128 L CB 0.209 42.425 42.059 0.261 0.000 0.973 128 L HN -0.052 nan 8.230 nan 0.000 0.461 129 A N 0.658 123.624 122.820 0.244 0.000 2.301 129 A HA 0.680 5.001 4.320 0.001 0.000 0.298 129 A C 0.352 178.055 177.584 0.199 0.000 1.185 129 A CA -0.328 51.890 52.037 0.301 0.000 0.830 129 A CB 0.497 19.801 19.000 0.507 0.000 1.112 129 A HN 0.180 nan 8.150 nan 0.000 0.508 130 A N 3.552 126.462 122.820 0.149 0.000 2.366 130 A HA 0.571 4.892 4.320 0.001 0.000 0.250 130 A C -2.311 175.303 177.584 0.050 0.000 1.099 130 A CA -0.992 51.086 52.037 0.069 0.000 0.794 130 A CB -0.736 18.291 19.000 0.044 0.000 1.056 130 A HN 0.625 nan 8.150 nan 0.000 0.499 131 P HA 0.252 nan 4.420 nan 0.000 0.271 131 P C -0.657 176.596 177.300 -0.077 0.000 1.216 131 P CA 0.356 63.425 63.100 -0.052 0.000 0.771 131 P CB 0.364 32.035 31.700 -0.048 0.000 0.864 132 D N -1.406 118.894 120.400 -0.165 0.000 3.070 132 D HA -0.155 4.486 4.640 0.001 0.000 0.210 132 D C 0.322 176.502 176.300 -0.201 0.000 1.103 132 D CA 1.291 55.170 54.000 -0.202 0.000 0.980 132 D CB -1.612 39.122 40.800 -0.111 0.000 1.100 132 D HN 0.533 nan 8.370 nan 0.000 0.423 133 A N -0.270 122.486 122.820 -0.107 0.000 2.386 133 A HA 0.442 4.762 4.320 0.001 0.000 0.246 133 A C 0.164 177.727 177.584 -0.035 0.000 1.089 133 A CA 0.321 52.395 52.037 0.063 0.000 0.790 133 A CB 0.375 19.531 19.000 0.261 0.000 1.042 133 A HN 0.275 nan 8.150 nan 0.000 0.497 134 H N -1.446 117.757 119.070 0.221 0.000 2.616 134 H HA 0.581 5.138 4.556 0.001 0.000 0.353 134 H C -1.237 174.346 175.328 0.426 0.000 1.170 134 H CA -0.131 56.089 56.048 0.288 0.000 1.212 134 H CB 1.550 31.381 29.762 0.114 0.000 1.653 134 H HN 0.584 nan 8.280 nan 0.000 0.537 135 F N 2.752 122.965 119.950 0.439 0.000 2.467 135 F HA 0.461 4.989 4.527 0.001 0.000 0.336 135 F C -1.851 174.079 175.800 0.215 0.000 1.123 135 F CA -1.092 57.037 58.000 0.215 0.000 0.964 135 F CB 0.795 39.822 39.000 0.046 0.000 1.136 135 F HN 0.363 nan 8.300 nan 0.000 0.447 136 L N 8.374 129.282 121.223 -0.525 0.000 2.356 136 L HA 0.559 4.899 4.340 0.001 0.000 0.277 136 L C -2.263 174.368 176.870 -0.398 0.000 0.996 136 L CA -0.744 53.909 54.840 -0.312 0.000 0.822 136 L CB 1.406 43.367 42.059 -0.164 0.000 1.256 136 L HN 0.647 nan 8.230 nan 0.000 0.413 137 Y N 4.252 124.364 120.300 -0.313 0.000 2.492 137 Y HA 0.710 5.261 4.550 0.001 0.000 0.346 137 Y C -1.831 174.045 175.900 -0.041 0.000 0.997 137 Y CA -0.945 57.028 58.100 -0.212 0.000 1.025 137 Y CB 2.023 40.314 38.460 -0.283 0.000 1.263 137 Y HN 0.460 nan 8.280 nan 0.000 0.454 138 V N 6.062 125.407 119.914 -0.947 0.000 2.483 138 V HA 0.862 4.982 4.120 0.001 0.000 0.297 138 V C -0.271 175.034 176.094 -1.316 0.000 1.027 138 V CA 0.082 61.788 62.300 -0.990 0.000 0.855 138 V CB 1.133 32.436 31.823 -0.866 0.000 0.995 138 V HN 1.067 nan 8.190 nan 0.000 0.424 139 G N 5.914 114.155 108.800 -0.932 0.000 2.462 139 G HA2 0.617 4.577 3.960 0.001 0.000 0.319 139 G HA3 0.617 4.577 3.960 0.001 0.000 0.319 139 G C -2.075 172.752 174.900 -0.122 0.000 1.171 139 G CA -1.215 43.651 45.100 -0.390 0.000 0.920 139 G HN 0.589 nan 8.290 nan 0.000 0.499 140 P HA 0.114 nan 4.420 nan 0.000 0.257 140 P C 0.061 177.434 177.300 0.121 0.000 1.281 140 P CA 0.183 63.324 63.100 0.068 0.000 0.826 140 P CB 0.216 31.999 31.700 0.137 0.000 1.237 141 R N -2.172 118.404 120.500 0.126 0.000 2.831 141 R HA 0.431 4.772 4.340 0.001 0.000 0.266 141 R C 0.562 176.946 176.300 0.140 0.000 1.051 141 R CA -0.954 55.224 56.100 0.129 0.000 0.943 141 R CB -0.032 30.341 30.300 0.122 0.000 1.228 141 R HN -0.298 nan 8.270 nan 0.000 0.467 142 L N -0.009 121.279 121.223 0.109 0.000 2.131 142 L HA 0.138 4.478 4.340 0.001 0.000 0.210 142 L C -0.335 176.609 176.870 0.123 0.000 1.092 142 L CA 1.748 56.651 54.840 0.105 0.000 0.759 142 L CB -0.415 41.668 42.059 0.040 0.000 0.903 142 L HN 0.681 nan 8.230 nan 0.000 0.435 143 N N -1.018 117.734 118.700 0.086 0.000 2.478 143 N HA 0.258 4.999 4.740 0.001 0.000 0.291 143 N C -1.755 173.883 175.510 0.213 0.000 1.090 143 N CA -0.275 52.785 53.050 0.017 0.000 0.911 143 N CB 2.277 40.712 38.487 -0.088 0.000 1.546 143 N HN -0.250 nan 8.380 nan 0.000 0.500 144 V N 5.436 125.661 119.914 0.519 0.000 2.250 144 V HA 0.294 4.414 4.120 0.001 0.000 0.268 144 V C -1.583 174.698 176.094 0.313 0.000 1.043 144 V CA -1.364 61.164 62.300 0.380 0.000 0.814 144 V CB 1.313 33.381 31.823 0.407 0.000 1.072 144 V HN 0.508 nan 8.190 nan 0.000 0.451 145 P HA -0.112 nan 4.420 nan 0.000 0.219 145 P C 1.260 178.617 177.300 0.095 0.000 1.146 145 P CA 0.979 64.166 63.100 0.144 0.000 0.808 145 P CB 0.438 32.189 31.700 0.085 0.000 0.779 146 E N -0.686 119.549 120.200 0.059 0.000 2.153 146 E HA -0.119 4.232 4.350 0.001 0.000 0.194 146 E C 1.941 178.517 176.600 -0.040 0.000 0.988 146 E CA 0.846 57.245 56.400 -0.001 0.000 0.811 146 E CB -1.094 28.590 29.700 -0.025 0.000 0.746 146 E HN 0.068 nan 8.360 nan 0.000 0.466 147 V N 1.105 120.997 119.914 -0.038 0.000 2.237 147 V HA -0.189 3.931 4.120 0.001 0.000 0.245 147 V C -0.835 175.240 176.094 -0.031 0.000 1.046 147 V CA 2.032 64.266 62.300 -0.109 0.000 1.007 147 V CB -1.327 30.392 31.823 -0.174 0.000 0.638 147 V HN 0.212 nan 8.190 nan 0.000 0.445 148 P HA -0.144 nan 4.420 nan 0.000 0.218 148 P C 1.621 178.947 177.300 0.043 0.000 1.148 148 P CA 1.376 64.528 63.100 0.088 0.000 0.822 148 P CB 0.051 31.845 31.700 0.156 0.000 0.784 149 E N -0.578 119.636 120.200 0.023 0.000 2.047 149 E HA -0.157 4.193 4.350 0.001 0.000 0.191 149 E C 2.153 178.732 176.600 -0.035 0.000 0.987 149 E CA 0.974 57.375 56.400 0.002 0.000 0.799 149 E CB -0.159 29.540 29.700 -0.002 0.000 0.752 149 E HN 0.176 nan 8.360 nan 0.000 0.449 150 R N 0.220 120.673 120.500 -0.079 0.000 2.115 150 R HA -0.057 4.283 4.340 0.001 0.000 0.230 150 R C 2.467 178.671 176.300 -0.159 0.000 1.111 150 R CA 0.680 56.700 56.100 -0.135 0.000 0.976 150 R CB -0.175 30.007 30.300 -0.196 0.000 0.870 150 R HN 0.183 nan 8.270 nan 0.000 0.445 151 L N 0.093 121.232 121.223 -0.140 0.000 2.093 151 L HA -0.133 4.207 4.340 0.001 0.000 0.208 151 L C 2.610 179.488 176.870 0.014 0.000 1.085 151 L CA 1.156 55.937 54.840 -0.099 0.000 0.755 151 L CB -0.487 41.568 42.059 -0.006 0.000 0.904 151 L HN 0.245 nan 8.230 nan 0.000 0.435 152 A N -0.109 122.723 122.820 0.020 0.000 1.930 152 A HA -0.109 4.212 4.320 0.001 0.000 0.217 152 A C 2.510 180.109 177.584 0.024 0.000 1.175 152 A CA 1.454 53.516 52.037 0.042 0.000 0.627 152 A CB -0.583 18.439 19.000 0.036 0.000 0.815 152 A HN 0.388 nan 8.150 nan 0.000 0.443 153 A N -0.096 122.717 122.820 -0.011 0.000 1.972 153 A HA 0.010 4.331 4.320 0.001 0.000 0.219 153 A C 1.942 179.519 177.584 -0.012 0.000 1.169 153 A CA 1.899 53.924 52.037 -0.020 0.000 0.635 153 A CB -0.857 18.114 19.000 -0.048 0.000 0.810 153 A HN 1.172 nan 8.150 nan 0.000 0.446 154 V N -4.093 115.811 119.914 -0.016 0.000 3.444 154 V HA 0.553 4.673 4.120 0.001 0.000 0.308 154 V C 1.141 177.349 176.094 0.189 0.000 1.371 154 V CA 0.388 62.703 62.300 0.026 0.000 1.141 154 V CB -0.901 30.856 31.823 -0.111 0.000 1.037 154 V HN 1.448 nan 8.190 nan 0.000 0.433 155 G N -0.613 108.284 108.800 0.161 0.000 2.221 155 G HA2 -0.273 3.688 3.960 0.001 0.000 0.265 155 G HA3 -0.273 3.688 3.960 0.001 0.000 0.265 155 G C -0.414 174.638 174.900 0.254 0.000 1.041 155 G CA 0.339 45.540 45.100 0.168 0.000 0.807 155 G HN 0.605 nan 8.290 nan 0.000 0.502 156 W N 0.354 121.633 121.300 -0.035 0.000 2.436 156 W HA 0.627 5.288 4.660 0.001 0.000 0.347 156 W C 0.202 176.717 176.519 -0.006 0.000 1.136 156 W CA -0.866 56.463 57.345 -0.026 0.000 1.286 156 W CB 0.891 30.328 29.460 -0.039 0.000 1.253 156 W HN 0.066 nan 8.180 nan 0.000 0.617 157 D N 2.326 122.819 120.400 0.156 0.000 2.278 157 D HA 0.248 4.889 4.640 0.001 0.000 0.245 157 D C -0.075 176.313 176.300 0.147 0.000 1.052 157 D CA -0.440 53.621 54.000 0.103 0.000 0.834 157 D CB 1.867 42.675 40.800 0.013 0.000 1.194 157 D HN -0.049 nan 8.370 nan 0.000 0.481 158 I N 2.500 123.158 120.570 0.145 0.000 2.533 158 I HA -0.073 4.098 4.170 0.001 0.000 0.284 158 I C 1.696 177.877 176.117 0.107 0.000 1.109 158 I CA 0.128 61.522 61.300 0.157 0.000 1.412 158 I CB 0.970 39.063 38.000 0.156 0.000 1.396 158 I HN 0.278 nan 8.210 nan 0.000 0.543 159 V N 3.493 123.464 119.914 0.095 0.000 3.431 159 V HA 0.588 4.709 4.120 0.001 0.000 0.253 159 V C 0.641 176.731 176.094 -0.008 0.000 1.184 159 V CA 0.478 62.797 62.300 0.032 0.000 1.104 159 V CB 0.401 32.233 31.823 0.015 0.000 0.799 159 V HN 0.755 nan 8.190 nan 0.000 0.462 160 A N -0.179 122.648 122.820 0.013 0.000 2.594 160 A HA 0.825 5.145 4.320 0.001 0.000 0.295 160 A C -1.015 176.715 177.584 0.244 0.000 1.071 160 A CA -0.394 51.661 52.037 0.030 0.000 0.685 160 A CB 1.976 20.774 19.000 -0.337 0.000 1.285 160 A HN 0.415 nan 8.150 nan 0.000 0.405 161 E N 0.646 121.037 120.200 0.319 0.000 2.321 161 E HA 0.514 4.865 4.350 0.001 0.000 0.281 161 E C -2.176 174.541 176.600 0.194 0.000 0.910 161 E CA -0.436 56.123 56.400 0.264 0.000 0.770 161 E CB 1.799 31.618 29.700 0.198 0.000 1.225 161 E HN 0.561 nan 8.360 nan 0.000 0.417 162 D N 1.594 122.030 120.400 0.061 0.000 2.787 162 D HA 0.320 4.960 4.640 0.001 0.000 0.246 162 D C -1.344 174.858 176.300 -0.163 0.000 1.150 162 D CA -0.392 53.596 54.000 -0.021 0.000 0.864 162 D CB 1.013 41.768 40.800 -0.074 0.000 1.481 162 D HN 0.301 nan 8.370 nan 0.000 0.509 163 H N 1.182 120.302 119.070 0.084 0.000 2.595 163 H HA 0.456 5.013 4.556 0.001 0.000 0.313 163 H C -0.619 174.717 175.328 0.014 0.000 1.023 163 H CA -0.496 55.571 56.048 0.030 0.000 1.218 163 H CB 1.053 30.797 29.762 -0.029 0.000 1.403 163 H HN 0.057 nan 8.280 nan 0.000 0.477 164 V N 2.471 122.440 119.914 0.092 0.000 2.513 164 V HA 0.347 4.468 4.120 0.001 0.000 0.299 164 V C 0.252 176.367 176.094 0.035 0.000 1.035 164 V CA -0.562 61.761 62.300 0.037 0.000 0.889 164 V CB 1.996 33.810 31.823 -0.014 0.000 0.988 164 V HN 0.706 nan 8.190 nan 0.000 0.440 165 S N 3.200 118.911 115.700 0.019 0.000 2.619 165 S HA 0.804 5.275 4.470 0.001 0.000 0.280 165 S C -1.319 173.273 174.600 -0.014 0.000 1.150 165 S CA -0.397 57.809 58.200 0.009 0.000 0.978 165 S CB 1.555 64.763 63.200 0.013 0.000 1.041 165 S HN 0.497 nan 8.310 nan 0.000 0.485 166 V N 4.881 124.774 119.914 -0.035 0.000 2.709 166 V HA 0.519 4.640 4.120 0.001 0.000 0.308 166 V C -0.427 175.597 176.094 -0.117 0.000 1.062 166 V CA -0.939 61.325 62.300 -0.059 0.000 0.901 166 V CB 1.764 33.557 31.823 -0.049 0.000 1.003 166 V HN 0.872 nan 8.190 nan 0.000 0.425 167 L N 4.572 125.721 121.223 -0.122 0.000 2.462 167 L HA 0.661 5.002 4.340 0.001 0.000 0.272 167 L C 0.293 176.996 176.870 -0.278 0.000 1.166 167 L CA 0.907 55.626 54.840 -0.201 0.000 0.880 167 L CB 0.337 42.313 42.059 -0.140 0.000 1.142 167 L HN 0.907 nan 8.230 nan 0.000 0.473 168 A N 3.851 126.360 122.820 -0.518 0.000 2.485 168 A HA 0.805 5.126 4.320 0.001 0.000 0.292 168 A C -1.443 175.765 177.584 -0.627 0.000 1.147 168 A CA -0.564 51.155 52.037 -0.531 0.000 0.750 168 A CB 0.982 19.549 19.000 -0.722 0.000 1.331 168 A HN 0.858 nan 8.150 nan 0.000 0.419 169 H N -0.675 118.391 119.070 -0.007 0.000 2.679 169 H HA 0.620 5.177 4.556 0.002 0.000 0.360 169 H C -0.086 175.508 175.328 0.443 0.000 1.105 169 H CA 0.197 56.369 56.048 0.207 0.000 1.196 169 H CB 1.996 31.815 29.762 0.096 0.000 1.636 169 H HN 0.891 nan 8.280 nan 0.000 0.531 170 A N 3.926 127.149 122.820 0.671 0.000 2.310 170 A HA 0.249 4.569 4.320 0.001 0.000 0.300 170 A C -1.592 176.283 177.584 0.484 0.000 1.269 170 A CA -1.289 51.098 52.037 0.583 0.000 0.909 170 A CB 0.131 19.479 19.000 0.580 0.000 1.144 170 A HN 0.621 nan 8.150 nan 0.000 0.540 171 P HA -0.035 nan 4.420 nan 0.000 0.223 171 P C 0.594 178.125 177.300 0.385 0.000 1.151 171 P CA 1.506 64.793 63.100 0.312 0.000 0.787 171 P CB 0.011 31.846 31.700 0.225 0.000 0.788 172 T N -6.518 108.274 114.554 0.397 0.000 2.906 172 T HA 0.174 4.525 4.350 0.001 0.000 0.295 172 T C 0.538 175.320 174.700 0.136 0.000 1.075 172 T CA -0.949 61.345 62.100 0.323 0.000 1.005 172 T CB 0.954 69.926 68.868 0.173 0.000 1.136 172 T HN 0.096 nan 8.240 nan 0.000 0.498 173 W N 1.864 122.834 121.300 -0.550 0.000 2.318 173 W HA -0.200 4.461 4.660 0.001 0.000 0.313 173 W C 1.370 177.730 176.519 -0.264 0.000 1.221 173 W CA 2.087 58.901 57.345 -0.885 0.000 1.266 173 W CB -0.174 28.678 29.460 -1.012 0.000 1.150 173 W HN 0.953 nan 8.180 nan 0.000 0.496 174 E N 0.362 120.366 120.200 -0.326 0.000 2.049 174 E HA -0.276 4.074 4.350 0.001 0.000 0.198 174 E C 1.735 178.179 176.600 -0.260 0.000 1.007 174 E CA 1.957 58.154 56.400 -0.340 0.000 0.809 174 E CB -0.561 29.077 29.700 -0.102 0.000 0.749 174 E HN 0.249 nan 8.360 nan 0.000 0.450 175 D N 0.224 120.593 120.400 -0.051 0.000 2.106 175 D HA -0.214 4.427 4.640 0.001 0.000 0.191 175 D C 1.569 177.815 176.300 -0.090 0.000 0.997 175 D CA 0.882 54.925 54.000 0.072 0.000 0.834 175 D CB -0.533 40.420 40.800 0.254 0.000 0.956 175 D HN 0.392 nan 8.370 nan 0.000 0.448 176 W N 1.819 122.969 121.300 -0.250 0.000 2.358 176 W HA -0.138 4.523 4.660 0.001 0.000 0.303 176 W C 1.387 177.577 176.519 -0.549 0.000 1.208 176 W CA 0.592 57.739 57.345 -0.329 0.000 1.274 176 W CB -0.124 29.346 29.460 0.017 0.000 1.138 176 W HN 0.040 nan 8.180 nan 0.000 0.515 180 G N 1.321 109.549 108.800 -0.955 0.000 2.469 180 G HA2 -0.285 3.676 3.960 0.001 0.000 0.220 180 G HA3 -0.285 3.676 3.960 0.001 0.000 0.220 180 G C 0.970 175.623 174.900 -0.412 0.000 1.136 180 G CA 1.392 46.077 45.100 -0.692 0.000 0.759 180 G HN 0.475 nan 8.290 nan 0.000 0.562 181 E N -0.635 119.365 120.200 -0.333 0.000 2.028 181 E HA 0.008 4.359 4.350 0.001 0.000 0.191 181 E C 1.207 177.747 176.600 -0.101 0.000 0.988 181 E CA 0.143 56.435 56.400 -0.179 0.000 0.799 181 E CB -0.103 29.521 29.700 -0.126 0.000 0.755 181 E HN 0.416 nan 8.360 nan 0.000 0.447 185 K N 1.427 121.697 120.400 -0.216 0.000 2.895 185 K HA 0.445 4.765 4.320 0.001 0.000 0.191 185 K C -0.124 176.358 176.600 -0.196 0.000 1.117 185 K CA -0.701 55.480 56.287 -0.176 0.000 0.988 185 K CB 0.508 32.904 32.500 -0.174 0.000 1.181 185 K HN 0.022 nan 8.250 nan 0.000 0.598 186 L N 2.047 123.179 121.223 -0.151 0.000 2.605 186 L HA -0.059 4.281 4.340 0.001 0.000 0.296 186 L C 0.320 177.135 176.870 -0.092 0.000 1.255 186 L CA 1.001 55.758 54.840 -0.140 0.000 0.879 186 L CB 0.383 42.400 42.059 -0.070 0.000 1.124 186 L HN 0.594 nan 8.230 nan 0.000 0.507 187 A N 5.203 127.965 122.820 -0.096 0.000 2.309 187 A HA 0.575 4.896 4.320 0.001 0.000 0.298 187 A C -0.001 177.784 177.584 0.335 0.000 1.165 187 A CA -0.702 51.403 52.037 0.113 0.000 0.821 187 A CB 0.307 19.325 19.000 0.031 0.000 1.102 187 A HN 0.695 nan 8.150 nan 0.000 0.500 188 R N 1.950 122.665 120.500 0.359 0.000 2.267 188 R HA 0.177 4.518 4.340 0.001 0.000 0.319 188 R C 0.948 177.471 176.300 0.371 0.000 1.067 188 R CA -0.728 55.553 56.100 0.302 0.000 0.936 188 R CB 0.727 31.143 30.300 0.194 0.000 1.006 188 R HN 0.685 nan 8.270 nan 0.000 0.452 189 R N 2.868 123.506 120.500 0.230 0.000 2.200 189 R HA -0.148 4.192 4.340 0.001 0.000 0.234 189 R C 1.359 177.614 176.300 -0.076 0.000 1.127 189 R CA 1.840 57.823 56.100 -0.195 0.000 0.989 189 R CB -0.300 29.765 30.300 -0.391 0.000 0.869 189 R HN 0.768 nan 8.270 nan 0.000 0.459 190 A N 0.044 122.887 122.820 0.039 0.000 1.975 190 A HA -0.081 4.239 4.320 0.001 0.000 0.215 190 A C 1.855 179.496 177.584 0.096 0.000 1.170 190 A CA 1.016 53.080 52.037 0.046 0.000 0.656 190 A CB -0.272 18.747 19.000 0.031 0.000 0.821 190 A HN 0.195 nan 8.150 nan 0.000 0.449 191 D N -0.945 119.546 120.400 0.151 0.000 2.218 191 D HA -0.176 4.465 4.640 0.001 0.000 0.204 191 D C 1.611 177.994 176.300 0.138 0.000 0.976 191 D CA 0.855 54.944 54.000 0.149 0.000 0.853 191 D CB -0.253 40.677 40.800 0.216 0.000 0.939 191 D HN 0.709 nan 8.370 nan 0.000 0.481 192 W N 1.581 122.896 121.300 0.025 0.000 2.379 192 W HA -0.134 4.525 4.660 -0.001 0.000 0.307 192 W C 1.011 177.485 176.519 -0.075 0.000 1.200 192 W CA 0.969 58.295 57.345 -0.033 0.000 1.297 192 W CB -0.152 29.341 29.460 0.055 0.000 1.140 192 W HN -0.067 nan 8.180 nan 0.000 0.507 193 D N 0.478 120.928 120.400 0.083 0.000 2.347 193 D HA -0.030 4.611 4.640 0.001 0.000 0.215 193 D C 1.987 178.232 176.300 -0.091 0.000 0.976 193 D CA 1.074 55.058 54.000 -0.027 0.000 0.884 193 D CB -0.067 40.763 40.800 0.051 0.000 0.915 193 D HN 0.184 nan 8.370 nan 0.000 0.526 194 A N 0.168 122.942 122.820 -0.076 0.000 2.238 194 A HA 0.044 4.364 4.320 0.001 0.000 0.210 194 A C 1.732 179.246 177.584 -0.116 0.000 1.179 194 A CA 0.515 52.509 52.037 -0.072 0.000 0.827 194 A CB 0.303 19.285 19.000 -0.029 0.000 0.856 194 A HN 0.100 nan 8.150 nan 0.000 0.488 195 E N -1.753 118.327 120.200 -0.200 0.000 2.652 195 E HA 0.342 4.692 4.350 0.001 0.000 0.197 195 E C 0.596 176.988 176.600 -0.346 0.000 0.936 195 E CA 0.362 56.624 56.400 -0.230 0.000 1.638 195 E CB 0.425 30.002 29.700 -0.206 0.000 1.884 195 E HN 0.375 nan 8.360 nan 0.000 1.005 196 A N 1.896 124.365 122.820 -0.585 0.000 2.566 196 A HA 0.241 4.561 4.320 0.001 0.000 0.245 196 A C 0.657 177.949 177.584 -0.488 0.000 1.056 196 A CA 0.800 52.350 52.037 -0.811 0.000 0.757 196 A CB -0.211 17.705 19.000 -1.806 0.000 0.979 196 A HN 0.339 nan 8.150 nan 0.000 0.508 197 T N -0.648 113.701 114.554 -0.341 0.000 2.893 197 T HA 0.349 4.699 4.350 0.001 0.000 0.281 197 T C 1.200 175.783 174.700 -0.195 0.000 1.027 197 T CA 0.168 62.137 62.100 -0.219 0.000 0.953 197 T CB 0.531 69.307 68.868 -0.153 0.000 1.434 197 T HN 1.108 nan 8.240 nan 0.000 0.597 198 V N 0.713 120.543 119.914 -0.140 0.000 2.594 198 V HA -0.055 4.065 4.120 0.001 0.000 0.253 198 V C 2.580 178.600 176.094 -0.123 0.000 1.069 198 V CA 1.672 63.913 62.300 -0.099 0.000 1.082 198 V CB -0.932 30.848 31.823 -0.073 0.000 0.680 198 V HN 0.800 nan 8.190 nan 0.000 0.469 199 R N 0.137 120.497 120.500 -0.233 0.000 2.236 199 R HA 0.343 4.683 4.340 0.001 0.000 0.208 199 R C 0.991 177.135 176.300 -0.260 0.000 1.036 199 R CA 0.645 56.531 56.100 -0.356 0.000 1.001 199 R CB 0.014 29.834 30.300 -0.801 0.000 0.896 199 R HN 0.695 nan 8.270 nan 0.000 0.464 203 Y N -1.517 118.678 120.300 -0.175 0.000 2.788 203 Y HA 0.789 5.339 4.550 0.000 0.000 0.335 203 Y C -1.491 174.400 175.900 -0.013 0.000 1.287 203 Y CA -1.335 56.766 58.100 0.001 0.000 1.068 203 Y CB 1.171 39.758 38.460 0.212 0.000 1.340 203 Y HN 0.133 nan 8.280 nan 0.000 0.449 204 R N 1.768 122.292 120.500 0.041 0.000 2.338 204 R HA 0.308 4.648 4.340 0.001 0.000 0.317 204 R C -1.123 175.195 176.300 0.030 0.000 0.968 204 R CA -0.810 55.252 56.100 -0.064 0.000 0.849 204 R CB 1.628 31.940 30.300 0.021 0.000 1.128 204 R HN 0.716 nan 8.270 nan 0.000 0.448 205 E N 2.969 123.117 120.200 -0.086 0.000 2.194 205 E HA 0.156 4.506 4.350 0.001 0.000 0.284 205 E C -0.395 176.237 176.600 0.053 0.000 1.035 205 E CA 0.044 56.481 56.400 0.063 0.000 0.836 205 E CB 1.265 30.979 29.700 0.023 0.000 1.070 205 E HN 0.394 nan 8.360 nan 0.000 0.401 206 E N 2.638 122.894 120.200 0.092 0.000 2.288 206 E HA 0.517 4.868 4.350 0.001 0.000 0.268 206 E C -0.325 176.314 176.600 0.066 0.000 0.885 206 E CA -0.978 55.464 56.400 0.070 0.000 0.767 206 E CB 2.022 31.769 29.700 0.079 0.000 1.220 206 E HN 0.106 nan 8.360 nan 0.000 0.427 207 R N 1.047 121.578 120.500 0.052 0.000 2.740 207 R HA 0.372 4.713 4.340 0.001 0.000 0.273 207 R C -1.182 175.178 176.300 0.100 0.000 0.998 207 R CA -0.705 55.412 56.100 0.028 0.000 0.900 207 R CB 1.680 31.944 30.300 -0.060 0.000 1.223 207 R HN 0.672 nan 8.270 nan 0.000 0.466 208 H N 1.937 120.987 119.070 -0.032 0.000 2.638 208 H HA 0.355 4.911 4.556 0.001 0.000 0.317 208 H C -1.067 174.213 175.328 -0.080 0.000 1.006 208 H CA -0.905 55.137 56.048 -0.010 0.000 1.222 208 H CB 1.235 31.080 29.762 0.138 0.000 1.419 208 H HN 0.170 nan 8.280 nan 0.000 0.489 209 L N 6.552 127.789 121.223 0.023 0.000 2.295 209 L HA 0.423 4.763 4.340 0.001 0.000 0.285 209 L C -1.404 175.497 176.870 0.051 0.000 1.035 209 L CA -0.475 54.325 54.840 -0.066 0.000 0.806 209 L CB 1.295 43.228 42.059 -0.210 0.000 1.214 209 L HN 0.432 nan 8.230 nan 0.000 0.426 210 V N 6.038 126.033 119.914 0.134 0.000 2.623 210 V HA 0.487 4.608 4.120 0.001 0.000 0.304 210 V C -1.039 175.235 176.094 0.299 0.000 1.054 210 V CA -0.622 61.808 62.300 0.216 0.000 0.882 210 V CB 1.858 33.766 31.823 0.141 0.000 1.002 210 V HN 0.660 nan 8.190 nan 0.000 0.424 211 L N 4.835 126.251 121.223 0.323 0.000 2.349 211 L HA 0.988 5.328 4.340 0.001 0.000 0.278 211 L C -0.117 176.910 176.870 0.262 0.000 0.996 211 L CA -0.050 54.937 54.840 0.245 0.000 0.825 211 L CB 1.297 43.400 42.059 0.072 0.000 1.243 211 L HN 0.828 nan 8.230 nan 0.000 0.412 212 A N 5.465 128.514 122.820 0.381 0.000 2.479 212 A HA 1.032 5.352 4.320 0.001 0.000 0.296 212 A C -1.099 176.751 177.584 0.443 0.000 1.121 212 A CA -0.662 51.626 52.037 0.418 0.000 0.743 212 A CB 1.721 21.035 19.000 0.523 0.000 1.323 212 A HN 0.864 nan 8.150 nan 0.000 0.415 213 R N 0.172 120.788 120.500 0.194 0.000 2.712 213 R HA 0.486 4.826 4.340 0.001 0.000 0.272 213 R C -1.464 174.442 176.300 -0.658 0.000 1.032 213 R CA -0.705 55.190 56.100 -0.342 0.000 0.874 213 R CB 1.077 31.083 30.300 -0.489 0.000 1.256 213 R HN 0.672 nan 8.270 nan 0.000 0.468 214 Q N 2.264 121.297 119.800 -1.279 0.000 2.441 214 Q HA 0.223 4.564 4.340 0.001 0.000 0.234 214 Q C 0.127 175.825 176.000 -0.502 0.000 1.078 214 Q CA -0.305 54.934 55.803 -0.940 0.000 0.907 214 Q CB 0.893 28.935 28.738 -1.160 0.000 1.269 214 Q HN 0.747 nan 8.270 nan 0.000 0.502 215 L N 2.583 123.620 121.223 -0.311 0.000 2.217 215 L HA 0.224 4.565 4.340 0.001 0.000 0.211 215 L C 1.104 177.872 176.870 -0.169 0.000 1.107 215 L CA 0.763 55.479 54.840 -0.205 0.000 0.783 215 L CB -0.135 41.846 42.059 -0.131 0.000 0.919 215 L HN 0.804 nan 8.230 nan 0.000 0.442 216 G N 0.000 108.700 108.800 -0.167 0.000 5.446 216 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 216 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 216 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925