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 2ran_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMKGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL TGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLCGGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.649 177.584 0.109 0.000 1.274 2 A CA 0.000 52.084 52.037 0.079 0.000 0.836 2 A CB 0.000 19.038 19.000 0.063 0.000 0.831 3 L N 1.221 122.504 121.223 0.100 0.000 2.418 3 L HA 0.134 nan 4.340 nan 0.000 0.265 3 L C -0.610 176.342 176.870 0.137 0.000 1.143 3 L CA -0.129 54.785 54.840 0.123 0.000 0.809 3 L CB 0.585 42.702 42.059 0.096 0.000 1.124 3 L HN -0.274 8.004 8.230 0.080 0.000 0.456 4 R N 0.019 120.629 120.500 0.183 0.000 2.535 4 R HA 0.274 nan 4.340 nan 0.000 0.274 4 R C -1.560 174.854 176.300 0.190 0.000 1.090 4 R CA -0.664 55.539 56.100 0.171 0.000 0.930 4 R CB 4.707 35.119 30.300 0.187 0.000 1.223 4 R HN 0.835 9.540 8.270 0.202 -0.314 0.441 5 G N 0.841 109.705 108.800 0.105 0.000 2.531 5 G HA2 0.468 nan 3.960 nan 0.000 0.313 5 G HA3 0.468 nan 3.960 nan 0.000 0.313 5 G C -0.500 174.451 174.900 0.085 0.000 1.238 5 G CA -0.904 44.256 45.100 0.100 0.000 0.994 5 G HN 0.223 8.553 8.290 0.066 0.000 0.493 6 T N -5.115 109.486 114.554 0.078 0.000 3.040 6 T HA 0.123 nan 4.350 nan 0.000 0.250 6 T C 0.525 175.241 174.700 0.027 0.000 1.058 6 T CA 0.010 62.144 62.100 0.058 0.000 0.988 6 T CB 0.751 69.676 68.868 0.095 0.000 0.993 6 T HN -0.176 8.109 8.240 0.076 0.000 0.519 7 V N 4.913 124.839 119.914 0.020 0.000 2.370 7 V HA 0.256 nan 4.120 nan 0.000 0.283 7 V C -0.206 175.890 176.094 0.004 0.000 1.023 7 V CA -0.120 62.185 62.300 0.009 0.000 0.857 7 V CB -0.047 31.773 31.823 -0.004 0.000 0.985 7 V HN -0.285 7.920 8.190 0.025 0.000 0.443 8 T N 5.868 120.427 114.554 0.009 0.000 2.919 8 T HA 0.362 nan 4.350 nan 0.000 0.282 8 T C -1.547 173.159 174.700 0.010 0.000 1.020 8 T CA -2.200 59.901 62.100 0.003 0.000 0.994 8 T CB 1.522 70.389 68.868 -0.002 0.000 1.180 8 T HN 0.071 8.323 8.240 0.020 0.000 0.566 9 D N 0.817 121.213 120.400 -0.007 0.000 2.351 9 D HA 0.019 nan 4.640 nan 0.000 0.251 9 D C -1.263 175.064 176.300 0.046 0.000 1.137 9 D CA -0.481 53.511 54.000 -0.014 0.000 0.879 9 D CB 0.308 41.080 40.800 -0.045 0.000 1.181 9 D HN 0.076 8.437 8.370 -0.015 0.000 0.448 10 F N 4.411 124.317 119.950 -0.073 0.000 2.506 10 F HA -0.013 nan 4.527 nan 0.000 0.371 10 F C -0.773 175.059 175.800 0.055 0.000 1.078 10 F CA 0.012 58.014 58.000 0.004 0.000 1.195 10 F CB 0.945 39.968 39.000 0.038 0.000 1.099 10 F HN -0.185 8.497 8.300 0.143 -0.296 0.548 11 S N 7.610 122.867 115.700 -0.737 0.000 2.531 11 S HA 0.001 nan 4.470 nan 0.000 0.279 11 S C 0.024 174.115 174.600 -0.847 0.000 1.305 11 S CA 1.092 58.943 58.200 -0.583 0.000 1.058 11 S CB 0.388 63.360 63.200 -0.379 0.000 0.899 11 S HN 0.252 8.177 8.310 -0.642 0.000 0.493 12 G N 4.274 112.879 108.800 -0.325 0.000 2.149 12 G HA2 -0.281 nan 3.960 nan 0.000 0.235 12 G HA3 -0.281 nan 3.960 nan 0.000 0.235 12 G C -0.541 174.421 174.900 0.103 0.000 1.018 12 G CA -0.110 44.905 45.100 -0.142 0.000 0.728 12 G HN 0.401 8.585 8.290 -0.177 0.000 0.508 13 F N 1.080 121.072 119.950 0.069 0.000 2.538 13 F HA -0.158 nan 4.527 nan 0.000 0.371 13 F C -1.002 174.900 175.800 0.170 0.000 1.087 13 F CA 0.601 58.800 58.000 0.333 0.000 1.250 13 F CB 0.880 40.068 39.000 0.314 0.000 1.110 13 F HN -0.764 7.650 8.300 0.228 0.022 0.570 14 D N 8.313 128.491 120.400 -0.370 0.000 2.462 14 D HA 0.169 nan 4.640 nan 0.000 0.245 14 D C 0.251 176.066 176.300 -0.808 0.000 1.122 14 D CA -1.366 52.345 54.000 -0.482 0.000 0.864 14 D CB 1.564 42.261 40.800 -0.170 0.000 1.098 14 D HN 0.082 8.365 8.370 -0.145 0.000 0.541 15 G N 3.808 111.963 108.800 -1.075 0.000 2.440 15 G HA2 -0.381 nan 3.960 nan 0.000 0.218 15 G HA3 -0.381 nan 3.960 nan 0.000 0.218 15 G C 0.731 175.496 174.900 -0.225 0.000 1.154 15 G CA 2.239 46.921 45.100 -0.697 0.000 0.767 15 G HN 0.635 8.370 8.290 -0.926 0.000 0.552 16 R N 0.787 121.179 120.500 -0.179 0.000 2.073 16 R HA -0.232 nan 4.340 nan 0.000 0.229 16 R C 1.678 177.958 176.300 -0.033 0.000 1.120 16 R CA 3.127 59.183 56.100 -0.073 0.000 0.967 16 R CB -0.130 30.120 30.300 -0.083 0.000 0.862 16 R HN -0.531 7.715 8.270 -0.232 -0.115 0.436 17 A N -1.903 120.878 122.820 -0.065 0.000 1.908 17 A HA -0.290 nan 4.320 nan 0.000 0.218 17 A C 2.119 179.712 177.584 0.014 0.000 1.181 17 A CA 2.985 55.011 52.037 -0.019 0.000 0.627 17 A CB -0.824 18.156 19.000 -0.032 0.000 0.818 17 A HN -0.470 7.791 8.150 -0.116 -0.181 0.445 18 D N -1.795 118.597 120.400 -0.014 0.000 2.178 18 D HA -0.264 nan 4.640 nan 0.000 0.202 18 D C 2.165 178.541 176.300 0.126 0.000 0.974 18 D CA 3.046 57.073 54.000 0.045 0.000 0.841 18 D CB -0.538 40.304 40.800 0.070 0.000 0.953 18 D HN -0.285 8.028 8.370 -0.096 0.000 0.478 19 A N -0.409 122.520 122.820 0.181 0.000 1.930 19 A HA -0.278 nan 4.320 nan 0.000 0.217 19 A C 1.932 179.762 177.584 0.411 0.000 1.175 19 A CA 3.141 55.411 52.037 0.388 0.000 0.627 19 A CB -0.662 18.595 19.000 0.427 0.000 0.815 19 A HN -0.203 7.927 8.150 0.113 0.088 0.443 20 E N -1.134 119.230 120.200 0.273 0.000 2.072 20 E HA -0.351 nan 4.350 nan 0.000 0.191 20 E C 2.354 179.022 176.600 0.113 0.000 0.985 20 E CA 3.365 59.896 56.400 0.220 0.000 0.801 20 E CB -0.092 29.707 29.700 0.164 0.000 0.750 20 E HN -0.593 7.877 8.360 0.197 0.009 0.452 21 V N 0.444 120.415 119.914 0.096 0.000 2.332 21 V HA -0.387 nan 4.120 nan 0.000 0.248 21 V C 2.102 178.236 176.094 0.066 0.000 1.055 21 V CA 4.486 66.822 62.300 0.060 0.000 1.038 21 V CB -1.084 30.764 31.823 0.042 0.000 0.651 21 V HN -0.294 7.954 8.190 0.098 0.000 0.450 22 L N -2.399 118.892 121.223 0.113 0.000 2.109 22 L HA -0.376 nan 4.340 nan 0.000 0.207 22 L C 2.312 179.269 176.870 0.145 0.000 1.086 22 L CA 2.800 57.704 54.840 0.107 0.000 0.760 22 L CB -0.698 41.410 42.059 0.082 0.000 0.910 22 L HN -0.349 7.891 8.230 0.150 0.080 0.437 23 R N -0.501 120.103 120.500 0.173 0.000 2.080 23 R HA -0.389 nan 4.340 nan 0.000 0.236 23 R C 2.213 178.450 176.300 -0.106 0.000 1.137 23 R CA 3.060 59.097 56.100 -0.105 0.000 0.943 23 R CB -0.506 29.372 30.300 -0.704 0.000 0.846 23 R HN 0.131 8.534 8.270 0.221 0.000 0.431 24 K N -1.281 119.075 120.400 -0.074 0.000 2.032 24 K HA -0.275 nan 4.320 nan 0.000 0.209 24 K C 2.357 178.946 176.600 -0.017 0.000 1.048 24 K CA 2.639 58.899 56.287 -0.044 0.000 0.927 24 K CB -0.333 32.157 32.500 -0.016 0.000 0.712 24 K HN -0.121 8.096 8.250 -0.056 0.000 0.441 25 A N -3.193 119.630 122.820 0.005 0.000 2.070 25 A HA -0.149 nan 4.320 nan 0.000 0.220 25 A C 0.663 178.253 177.584 0.011 0.000 1.159 25 A CA 2.785 54.829 52.037 0.012 0.000 0.656 25 A CB -0.143 18.871 19.000 0.024 0.000 0.800 25 A HN 0.004 8.089 8.150 0.016 0.075 0.453 26 M N -4.130 115.474 119.600 0.007 0.000 2.449 26 M HA -0.013 nan 4.480 nan 0.000 0.262 26 M C 0.587 176.882 176.300 -0.009 0.000 1.152 26 M CA 0.190 55.494 55.300 0.008 0.000 1.104 26 M CB 1.553 34.170 32.600 0.027 0.000 1.416 26 M HN -0.542 7.571 8.290 0.003 0.179 0.519 27 K N 0.604 120.983 120.400 -0.035 0.000 2.484 27 K HA -0.075 nan 4.320 nan 0.000 0.280 27 K C 0.174 176.757 176.600 -0.029 0.000 1.013 27 K CA 1.558 57.815 56.287 -0.051 0.000 1.029 27 K CB 0.171 32.621 32.500 -0.084 0.000 0.902 27 K HN -0.092 8.037 8.250 -0.042 0.095 0.481 28 G N 4.951 113.736 108.800 -0.024 0.000 2.593 28 G HA2 -0.345 nan 3.960 nan 0.000 0.237 28 G HA3 -0.345 nan 3.960 nan 0.000 0.237 28 G C -1.701 173.194 174.900 -0.008 0.000 1.312 28 G CA -0.637 44.454 45.100 -0.015 0.000 0.896 28 G HN -0.141 8.133 8.290 -0.027 0.000 0.574 29 L N 1.592 122.811 121.223 -0.007 0.000 2.410 29 L HA -0.008 nan 4.340 nan 0.000 0.273 29 L C 0.958 177.827 176.870 -0.002 0.000 1.152 29 L CA 1.277 56.115 54.840 -0.004 0.000 0.855 29 L CB -0.143 41.914 42.059 -0.004 0.000 1.129 29 L HN 0.127 8.352 8.230 -0.008 0.000 0.463 30 G N 3.554 112.354 108.800 0.000 0.000 2.741 30 G HA2 -0.303 nan 3.960 nan 0.000 0.222 30 G HA3 -0.303 nan 3.960 nan 0.000 0.222 30 G C -1.866 173.038 174.900 0.007 0.000 1.364 30 G CA -0.562 44.539 45.100 0.003 0.000 0.866 30 G HN 0.116 8.406 8.290 0.001 0.000 0.555 31 T N 1.108 115.669 114.554 0.011 0.000 3.105 31 T HA 0.095 nan 4.350 nan 0.000 0.321 31 T C -1.297 173.415 174.700 0.019 0.000 1.135 31 T CA -0.214 61.898 62.100 0.022 0.000 1.053 31 T CB 2.782 71.674 68.868 0.039 0.000 1.133 31 T HN -0.157 8.087 8.240 0.007 0.000 0.463 32 D N 5.275 125.688 120.400 0.022 0.000 2.563 32 D HA 0.217 nan 4.640 nan 0.000 0.222 32 D C 0.246 176.571 176.300 0.042 0.000 1.145 32 D CA -2.525 51.486 54.000 0.018 0.000 1.001 32 D CB 0.105 40.913 40.800 0.013 0.000 1.049 32 D HN 0.094 8.478 8.370 0.023 0.000 0.515 33 E N 3.405 123.631 120.200 0.044 0.000 2.114 33 E HA -0.449 nan 4.350 nan 0.000 0.199 33 E C 1.630 178.278 176.600 0.080 0.000 1.008 33 E CA 3.418 59.874 56.400 0.093 0.000 0.810 33 E CB -0.158 29.454 29.700 -0.147 0.000 0.739 33 E HN -0.231 8.139 8.360 0.017 0.000 0.456 34 D N -1.296 119.101 120.400 -0.004 0.000 2.178 34 D HA -0.154 nan 4.640 nan 0.000 0.201 34 D C 2.610 178.928 176.300 0.030 0.000 0.980 34 D CA 3.256 57.256 54.000 -0.001 0.000 0.842 34 D CB -0.330 40.453 40.800 -0.027 0.000 0.948 34 D HN 0.126 8.464 8.370 -0.027 0.016 0.472 35 S N 0.539 116.258 115.700 0.032 0.000 2.406 35 S HA -0.244 nan 4.470 nan 0.000 0.228 35 S C 1.881 176.503 174.600 0.037 0.000 1.020 35 S CA 2.990 61.206 58.200 0.027 0.000 0.965 35 S CB 0.017 63.230 63.200 0.020 0.000 0.798 35 S HN -0.671 7.846 8.310 0.029 -0.190 0.488 36 I N 2.785 123.394 120.570 0.065 0.000 2.072 36 I HA -0.539 nan 4.170 nan 0.000 0.235 36 I C 1.014 177.179 176.117 0.080 0.000 1.058 36 I CA 4.073 65.411 61.300 0.064 0.000 1.320 36 I CB -0.155 37.905 38.000 0.101 0.000 1.047 36 I HN -0.893 7.363 8.210 0.078 0.000 0.397 37 L N -1.138 120.202 121.223 0.195 0.000 2.030 37 L HA -0.621 nan 4.340 nan 0.000 0.222 37 L C 1.804 178.729 176.870 0.092 0.000 1.082 37 L CA 3.781 58.756 54.840 0.224 0.000 0.785 37 L CB -0.333 41.900 42.059 0.291 0.000 0.895 37 L HN 0.200 8.601 8.230 0.286 0.000 0.439 38 N N -2.416 116.318 118.700 0.058 0.000 2.216 38 N HA -0.264 nan 4.740 nan 0.000 0.183 38 N C 2.134 177.633 175.510 -0.017 0.000 1.017 38 N CA 2.984 56.044 53.050 0.017 0.000 0.861 38 N CB 0.114 38.605 38.487 0.007 0.000 0.986 38 N HN -0.522 7.888 8.380 0.067 0.011 0.428 39 L N -0.105 121.105 121.223 -0.021 0.000 2.049 39 L HA -0.120 nan 4.340 nan 0.000 0.203 39 L C 2.055 178.887 176.870 -0.064 0.000 1.074 39 L CA 2.826 57.630 54.840 -0.060 0.000 0.749 39 L CB 0.400 42.437 42.059 -0.037 0.000 0.907 39 L HN -0.434 7.702 8.230 0.002 0.096 0.439 40 L N -2.740 118.459 121.223 -0.039 0.000 2.141 40 L HA -0.381 nan 4.340 nan 0.000 0.209 40 L C 1.839 178.679 176.870 -0.049 0.000 1.094 40 L CA 2.996 57.805 54.840 -0.052 0.000 0.763 40 L CB -0.473 41.547 42.059 -0.064 0.000 0.908 40 L HN 0.468 8.685 8.230 -0.022 0.000 0.437 41 T N -5.988 108.550 114.554 -0.027 0.000 3.118 41 T HA -0.035 nan 4.350 nan 0.000 0.260 41 T C 0.461 175.147 174.700 -0.023 0.000 1.139 41 T CA 2.145 64.232 62.100 -0.022 0.000 1.085 41 T CB -0.691 68.178 68.868 0.002 0.000 0.934 41 T HN -0.040 8.194 8.240 -0.010 0.000 0.518 42 A N 0.132 122.926 122.820 -0.043 0.000 2.423 42 A HA 0.161 nan 4.320 nan 0.000 0.246 42 A C -1.057 176.493 177.584 -0.056 0.000 1.278 42 A CA -0.034 51.977 52.037 -0.044 0.000 0.903 42 A CB 1.020 19.967 19.000 -0.088 0.000 0.997 42 A HN -0.505 7.443 8.150 -0.056 0.169 0.510 43 R N -1.451 119.010 120.500 -0.066 0.000 2.740 43 R HA 0.535 nan 4.340 nan 0.000 0.282 43 R C -1.461 174.787 176.300 -0.087 0.000 0.969 43 R CA -3.188 52.863 56.100 -0.082 0.000 0.918 43 R CB 3.092 33.325 30.300 -0.112 0.000 1.175 43 R HN -0.719 7.512 8.270 -0.065 0.000 0.464 44 S N 0.762 116.391 115.700 -0.117 0.000 2.632 44 S HA 0.165 nan 4.470 nan 0.000 0.267 44 S C 1.218 175.745 174.600 -0.122 0.000 1.276 44 S CA -0.835 57.306 58.200 -0.100 0.000 0.998 44 S CB 1.498 64.642 63.200 -0.093 0.000 0.953 44 S HN -0.171 8.257 8.310 -0.153 -0.210 0.547 45 N N 3.448 122.092 118.700 -0.093 0.000 2.091 45 N HA -0.464 nan 4.740 nan 0.000 0.193 45 N C 1.461 176.918 175.510 -0.089 0.000 1.021 45 N CA 3.899 56.895 53.050 -0.089 0.000 0.862 45 N CB 0.033 38.478 38.487 -0.070 0.000 1.018 45 N HN 0.397 9.092 8.380 -0.076 -0.361 0.429 46 A N -1.469 121.297 122.820 -0.091 0.000 1.902 46 A HA -0.265 nan 4.320 nan 0.000 0.217 46 A C 2.322 179.826 177.584 -0.134 0.000 1.181 46 A CA 2.826 54.812 52.037 -0.086 0.000 0.623 46 A CB -0.708 18.244 19.000 -0.080 0.000 0.818 46 A HN 0.188 8.280 8.150 -0.086 0.006 0.443 47 Q N -1.779 117.860 119.800 -0.268 0.000 2.079 47 Q HA -0.361 nan 4.340 nan 0.000 0.200 47 Q C 2.666 178.548 176.000 -0.196 0.000 0.974 47 Q CA 3.237 58.721 55.803 -0.530 0.000 0.840 47 Q CB -0.057 28.122 28.738 -0.932 0.000 0.898 47 Q HN -0.616 7.421 8.270 -0.251 0.082 0.430 48 R N -1.623 118.807 120.500 -0.117 0.000 2.170 48 R HA -0.367 nan 4.340 nan 0.000 0.242 48 R C 2.634 178.931 176.300 -0.005 0.000 1.145 48 R CA 3.552 59.628 56.100 -0.040 0.000 0.984 48 R CB -0.431 29.824 30.300 -0.075 0.000 0.869 48 R HN 0.299 8.480 8.270 -0.148 0.000 0.455 49 Q N -1.730 118.063 119.800 -0.011 0.000 2.096 49 Q HA -0.158 nan 4.340 nan 0.000 0.197 49 Q C 2.592 178.629 176.000 0.063 0.000 0.964 49 Q CA 2.465 58.274 55.803 0.009 0.000 0.838 49 Q CB -0.936 27.800 28.738 -0.004 0.000 0.906 49 Q HN -0.618 7.479 8.270 -0.040 0.149 0.444 50 Q N 0.765 120.631 119.800 0.110 0.000 2.050 50 Q HA -0.306 nan 4.340 nan 0.000 0.202 50 Q C 2.555 178.695 176.000 0.232 0.000 0.980 50 Q CA 3.263 59.185 55.803 0.200 0.000 0.840 50 Q CB -0.014 28.933 28.738 0.348 0.000 0.898 50 Q HN -0.526 7.787 8.270 0.071 0.000 0.424 51 I N -0.607 120.142 120.570 0.298 0.000 2.151 51 I HA -0.562 nan 4.170 nan 0.000 0.243 51 I C 1.538 177.753 176.117 0.163 0.000 1.080 51 I CA 3.791 65.231 61.300 0.234 0.000 1.339 51 I CB -0.363 37.768 38.000 0.217 0.000 1.039 51 I HN 0.280 8.699 8.210 0.347 0.000 0.409 52 A N -1.897 120.979 122.820 0.093 0.000 1.972 52 A HA -0.327 nan 4.320 nan 0.000 0.219 52 A C 2.217 179.879 177.584 0.129 0.000 1.169 52 A CA 2.977 55.050 52.037 0.060 0.000 0.635 52 A CB -1.013 17.985 19.000 -0.003 0.000 0.810 52 A HN -0.198 7.819 8.150 0.078 0.180 0.446 53 E N -1.065 119.202 120.200 0.112 0.000 2.028 53 E HA -0.324 nan 4.350 nan 0.000 0.191 53 E C 2.454 179.115 176.600 0.103 0.000 0.988 53 E CA 3.386 59.843 56.400 0.095 0.000 0.799 53 E CB -0.058 29.687 29.700 0.075 0.000 0.755 53 E HN -0.443 7.861 8.360 0.106 0.119 0.447 54 E N -0.713 119.552 120.200 0.108 0.000 2.118 54 E HA -0.342 nan 4.350 nan 0.000 0.195 54 E C 2.439 179.094 176.600 0.092 0.000 0.992 54 E CA 2.773 59.212 56.400 0.066 0.000 0.804 54 E CB -0.472 29.262 29.700 0.057 0.000 0.741 54 E HN -0.096 8.336 8.360 0.121 0.000 0.458 55 F N -0.711 119.272 119.950 0.055 0.000 2.293 55 F HA -0.278 nan 4.527 nan 0.000 0.300 55 F C 1.531 177.405 175.800 0.125 0.000 1.086 55 F CA 3.053 61.157 58.000 0.173 0.000 1.375 55 F CB 0.422 39.544 39.000 0.204 0.000 1.045 55 F HN 0.025 8.535 8.300 0.375 0.015 0.516 56 K N -1.122 119.435 120.400 0.263 0.000 2.166 56 K HA -0.166 nan 4.320 nan 0.000 0.201 56 K C 2.150 178.743 176.600 -0.012 0.000 1.052 56 K CA 2.908 59.285 56.287 0.150 0.000 0.969 56 K CB 0.264 32.850 32.500 0.144 0.000 0.761 56 K HN -0.383 7.873 8.250 0.264 0.153 0.459 57 T N -0.375 114.146 114.554 -0.055 0.000 2.942 57 T HA -0.104 nan 4.350 nan 0.000 0.265 57 T C 1.359 175.909 174.700 -0.250 0.000 1.062 57 T CA 2.838 64.870 62.100 -0.113 0.000 1.139 57 T CB -0.411 68.409 68.868 -0.079 0.000 0.883 57 T HN -0.151 8.001 8.240 -0.015 0.080 0.468 58 L N -0.673 120.273 121.223 -0.462 0.000 2.109 58 L HA -0.131 nan 4.340 nan 0.000 0.207 58 L C 1.331 177.587 176.870 -1.024 0.000 1.086 58 L CA 2.618 56.935 54.840 -0.873 0.000 0.760 58 L CB 0.644 41.822 42.059 -1.468 0.000 0.910 58 L HN 0.069 8.061 8.230 -0.397 0.000 0.437 59 F N -6.187 113.619 119.950 -0.239 0.000 2.767 59 F HA 0.197 nan 4.527 nan 0.000 0.323 59 F C 0.501 176.205 175.800 -0.160 0.000 1.091 59 F CA -1.372 56.469 58.000 -0.266 0.000 1.192 59 F CB 0.807 39.498 39.000 -0.516 0.000 1.056 59 F HN -0.539 7.429 8.300 -0.554 0.000 0.571 60 G N -0.260 108.530 108.800 -0.018 0.000 2.225 60 G HA2 -0.431 nan 3.960 nan 0.000 0.267 60 G HA3 -0.431 nan 3.960 nan 0.000 0.267 60 G C -0.653 174.298 174.900 0.084 0.000 1.024 60 G CA 0.640 45.756 45.100 0.027 0.000 0.784 60 G HN -0.112 8.031 8.290 -0.093 0.092 0.507 61 R N -1.527 119.062 120.500 0.148 0.000 2.803 61 R HA 0.197 nan 4.340 nan 0.000 0.276 61 R C -1.947 174.573 176.300 0.367 0.000 0.978 61 R CA -1.861 54.379 56.100 0.235 0.000 0.939 61 R CB 2.573 33.032 30.300 0.265 0.000 1.179 61 R HN -0.850 7.485 8.270 0.138 0.018 0.472 62 D N 1.407 121.967 120.400 0.266 0.000 2.313 62 D HA 0.044 nan 4.640 nan 0.000 0.239 62 D C 0.348 176.702 176.300 0.089 0.000 1.142 62 D CA -0.744 53.362 54.000 0.176 0.000 0.847 62 D CB 1.172 42.019 40.800 0.078 0.000 1.082 62 D HN 0.264 8.755 8.370 0.202 0.000 0.480 63 L N 6.993 128.148 121.223 -0.112 0.000 2.042 63 L HA -0.271 nan 4.340 nan 0.000 0.210 63 L C 0.893 177.582 176.870 -0.301 0.000 1.076 63 L CA 3.135 57.643 54.840 -0.552 0.000 0.749 63 L CB 0.017 41.681 42.059 -0.658 0.000 0.893 63 L HN 0.565 8.790 8.230 -0.008 0.000 0.432 64 V N -1.740 118.070 119.914 -0.174 0.000 2.488 64 V HA -0.470 nan 4.120 nan 0.000 0.246 64 V C 1.939 177.976 176.094 -0.094 0.000 1.046 64 V CA 4.489 66.707 62.300 -0.138 0.000 1.053 64 V CB -0.826 30.927 31.823 -0.115 0.000 0.679 64 V HN -0.431 7.805 8.190 -0.134 -0.126 0.458 65 N N -0.287 118.380 118.700 -0.055 0.000 2.166 65 N HA -0.383 nan 4.740 nan 0.000 0.186 65 N C 1.911 177.410 175.510 -0.018 0.000 1.019 65 N CA 3.802 56.838 53.050 -0.024 0.000 0.856 65 N CB -0.034 38.456 38.487 0.005 0.000 0.993 65 N HN -0.359 8.267 8.380 -0.047 -0.275 0.426 66 D N 0.736 121.126 120.400 -0.018 0.000 2.097 66 D HA -0.208 nan 4.640 nan 0.000 0.197 66 D C 2.020 178.299 176.300 -0.036 0.000 0.984 66 D CA 3.114 57.115 54.000 0.001 0.000 0.826 66 D CB -0.207 40.623 40.800 0.051 0.000 0.973 66 D HN -0.323 8.023 8.370 -0.027 0.008 0.460 67 M N -0.855 118.692 119.600 -0.088 0.000 2.108 67 M HA -0.441 nan 4.480 nan 0.000 0.261 67 M C 1.782 178.040 176.300 -0.070 0.000 1.066 67 M CA 4.402 59.646 55.300 -0.094 0.000 1.107 67 M CB 0.304 32.815 32.600 -0.149 0.000 1.356 67 M HN 0.048 8.261 8.290 -0.129 0.000 0.406 68 K N -3.233 117.129 120.400 -0.064 0.000 2.432 68 K HA -0.136 nan 4.320 nan 0.000 0.196 68 K C 0.831 177.418 176.600 -0.022 0.000 1.038 68 K CA 2.395 58.654 56.287 -0.046 0.000 0.986 68 K CB -0.695 31.778 32.500 -0.045 0.000 0.782 68 K HN 0.115 8.324 8.250 -0.068 0.000 0.485 69 S N -0.345 115.346 115.700 -0.014 0.000 2.377 69 S HA -0.134 nan 4.470 nan 0.000 0.223 69 S C 1.805 176.406 174.600 0.003 0.000 1.030 69 S CA 1.906 60.105 58.200 -0.002 0.000 0.970 69 S CB 0.650 63.853 63.200 0.005 0.000 0.830 69 S HN -0.418 7.751 8.310 -0.018 0.130 0.473 70 E N 2.078 122.279 120.200 0.002 0.000 2.023 70 E HA -0.192 nan 4.350 nan 0.000 0.196 70 E C 0.950 177.568 176.600 0.031 0.000 1.003 70 E CA 2.150 58.558 56.400 0.014 0.000 0.809 70 E CB 0.500 30.207 29.700 0.011 0.000 0.755 70 E HN -0.485 7.872 8.360 -0.004 0.000 0.449 71 L N -2.787 118.454 121.223 0.031 0.000 2.416 71 L HA 0.151 nan 4.340 nan 0.000 0.262 71 L C 0.085 176.979 176.870 0.040 0.000 1.093 71 L CA -0.210 54.672 54.840 0.069 0.000 0.801 71 L CB 0.945 43.030 42.059 0.044 0.000 1.191 71 L HN -0.247 7.985 8.230 0.003 0.000 0.459 72 T N 0.889 115.483 114.554 0.066 0.000 2.883 72 T HA 0.516 nan 4.350 nan 0.000 0.301 72 T C -0.579 174.133 174.700 0.020 0.000 1.158 72 T CA -1.085 61.032 62.100 0.028 0.000 1.007 72 T CB 1.712 70.594 68.868 0.024 0.000 1.186 72 T HN -0.041 8.278 8.240 0.132 0.000 0.499 73 G N 5.743 114.531 108.800 -0.021 0.000 2.547 73 G HA2 -0.477 nan 3.960 nan 0.000 0.271 73 G HA3 -0.477 nan 3.960 nan 0.000 0.271 73 G C -0.465 174.369 174.900 -0.110 0.000 1.209 73 G CA 1.124 46.189 45.100 -0.059 0.000 0.959 73 G HN -0.014 8.262 8.290 -0.023 0.000 0.563 74 K N 1.657 121.928 120.400 -0.215 0.000 2.057 74 K HA -0.126 nan 4.320 nan 0.000 0.207 74 K C 1.921 178.313 176.600 -0.346 0.000 1.049 74 K CA 2.701 58.697 56.287 -0.485 0.000 0.931 74 K CB -0.097 31.728 32.500 -1.125 0.000 0.714 74 K HN 0.237 8.372 8.250 -0.192 0.000 0.440 75 F N -0.406 119.396 119.950 -0.247 0.000 2.146 75 F HA -0.273 nan 4.527 nan 0.000 0.298 75 F C 1.021 176.800 175.800 -0.036 0.000 1.096 75 F CA 2.373 60.355 58.000 -0.031 0.000 1.275 75 F CB 0.084 39.093 39.000 0.016 0.000 1.008 75 F HN -0.331 7.999 8.300 0.049 0.000 0.480 76 E N 0.116 120.252 120.200 -0.107 0.000 2.033 76 E HA -0.538 nan 4.350 nan 0.000 0.199 76 E C 2.140 178.641 176.600 -0.165 0.000 1.011 76 E CA 3.682 59.979 56.400 -0.171 0.000 0.815 76 E CB -0.151 29.504 29.700 -0.075 0.000 0.755 76 E HN -0.679 7.700 8.360 0.033 0.000 0.451 77 K N -1.853 118.483 120.400 -0.106 0.000 2.059 77 K HA -0.367 nan 4.320 nan 0.000 0.212 77 K C 2.687 179.265 176.600 -0.037 0.000 1.050 77 K CA 2.752 59.006 56.287 -0.055 0.000 0.927 77 K CB -0.504 31.967 32.500 -0.049 0.000 0.714 77 K HN -0.387 7.801 8.250 -0.103 0.000 0.447 78 L N 0.146 121.344 121.223 -0.042 0.000 2.017 78 L HA -0.271 nan 4.340 nan 0.000 0.208 78 L C 1.989 178.779 176.870 -0.132 0.000 1.073 78 L CA 3.083 57.923 54.840 0.001 0.000 0.745 78 L CB -0.140 42.019 42.059 0.167 0.000 0.894 78 L HN -0.061 8.025 8.230 -0.066 0.105 0.432 79 I N -1.214 119.183 120.570 -0.290 0.000 2.226 79 I HA -0.477 nan 4.170 nan 0.000 0.245 79 I C 2.501 178.483 176.117 -0.225 0.000 1.100 79 I CA 3.347 64.454 61.300 -0.321 0.000 1.374 79 I CB -1.420 36.270 38.000 -0.516 0.000 1.057 79 I HN -0.054 7.917 8.210 -0.399 0.000 0.413 80 V N 0.176 119.977 119.914 -0.190 0.000 2.287 80 V HA -0.466 nan 4.120 nan 0.000 0.248 80 V C 1.897 177.908 176.094 -0.139 0.000 1.053 80 V CA 4.881 67.094 62.300 -0.144 0.000 1.027 80 V CB -1.170 30.595 31.823 -0.096 0.000 0.646 80 V HN 0.241 8.310 8.190 -0.201 0.000 0.447 81 A N -0.180 122.579 122.820 -0.103 0.000 1.933 81 A HA -0.188 nan 4.320 nan 0.000 0.218 81 A C 1.667 179.018 177.584 -0.389 0.000 1.175 81 A CA 2.991 54.923 52.037 -0.176 0.000 0.628 81 A CB -0.464 18.508 19.000 -0.046 0.000 0.814 81 A HN -0.236 7.872 8.150 -0.071 0.000 0.444 82 L N -2.370 118.694 121.223 -0.264 0.000 2.131 82 L HA -0.185 nan 4.340 nan 0.000 0.210 82 L C 1.624 178.371 176.870 -0.205 0.000 1.092 82 L CA 2.284 56.984 54.840 -0.233 0.000 0.759 82 L CB 0.055 42.009 42.059 -0.176 0.000 0.903 82 L HN -0.118 7.980 8.230 -0.203 0.011 0.435 83 M N -2.615 116.869 119.600 -0.192 0.000 2.514 83 M HA -0.137 nan 4.480 nan 0.000 0.258 83 M C 0.346 176.552 176.300 -0.156 0.000 1.119 83 M CA -1.100 54.104 55.300 -0.161 0.000 1.111 83 M CB -0.663 31.843 32.600 -0.157 0.000 1.390 83 M HN -0.636 7.399 8.290 -0.196 0.137 0.475 84 K N 0.312 120.600 120.400 -0.187 0.000 2.472 84 K HA 0.015 nan 4.320 nan 0.000 0.280 84 K C -1.644 174.905 176.600 -0.084 0.000 1.028 84 K CA -1.284 54.916 56.287 -0.146 0.000 1.045 84 K CB -1.223 31.228 32.500 -0.082 0.000 0.902 84 K HN -0.754 7.255 8.250 -0.223 0.107 0.478 85 P HA -0.043 nan 4.420 nan 0.000 0.263 85 P C 0.138 177.459 177.300 0.035 0.000 1.175 85 P CA 0.271 63.363 63.100 -0.014 0.000 0.761 85 P CB 0.315 32.010 31.700 -0.008 0.000 0.794 86 S N 5.609 121.328 115.700 0.031 0.000 2.365 86 S HA -0.416 nan 4.470 nan 0.000 0.225 86 S C 1.732 176.404 174.600 0.121 0.000 1.039 86 S CA 3.522 61.767 58.200 0.075 0.000 1.033 86 S CB -0.137 63.088 63.200 0.043 0.000 0.887 86 S HN 0.123 8.655 8.310 0.006 -0.218 0.447 87 R N -1.468 119.084 120.500 0.087 0.000 2.293 87 R HA -0.145 nan 4.340 nan 0.000 0.219 87 R C 0.676 177.045 176.300 0.115 0.000 1.091 87 R CA 1.782 57.936 56.100 0.090 0.000 1.004 87 R CB -1.156 29.180 30.300 0.061 0.000 0.865 87 R HN 0.359 8.665 8.270 0.060 0.000 0.469 88 L N -3.643 117.659 121.223 0.131 0.000 2.672 88 L HA 0.206 nan 4.340 nan 0.000 0.236 88 L C 0.684 177.702 176.870 0.247 0.000 1.092 88 L CA 0.232 55.167 54.840 0.160 0.000 0.887 88 L CB 1.058 43.173 42.059 0.093 0.000 1.168 88 L HN -0.404 7.715 8.230 0.120 0.183 0.502 89 Y N 1.666 122.038 120.300 0.119 0.000 2.181 89 Y HA -0.536 nan 4.550 nan 0.000 0.288 89 Y C 1.209 177.271 175.900 0.270 0.000 1.146 89 Y CA 4.161 62.371 58.100 0.183 0.000 1.164 89 Y CB -0.146 38.380 38.460 0.111 0.000 0.982 89 Y HN -0.520 7.831 8.280 0.310 0.115 0.515 90 D N -1.545 118.905 120.400 0.085 0.000 2.117 90 D HA -0.334 nan 4.640 nan 0.000 0.198 90 D C 1.807 178.148 176.300 0.070 0.000 0.982 90 D CA 3.538 57.538 54.000 -0.001 0.000 0.828 90 D CB -1.026 39.816 40.800 0.070 0.000 0.967 90 D HN -0.129 8.359 8.370 0.197 0.000 0.464 91 A N 0.034 122.972 122.820 0.196 0.000 1.908 91 A HA -0.242 nan 4.320 nan 0.000 0.218 91 A C 1.873 179.674 177.584 0.360 0.000 1.181 91 A CA 2.898 55.137 52.037 0.336 0.000 0.627 91 A CB -0.677 18.570 19.000 0.412 0.000 0.818 91 A HN -0.106 8.164 8.150 0.200 0.000 0.445 92 Y N -0.720 119.694 120.300 0.190 0.000 2.200 92 Y HA -0.406 nan 4.550 nan 0.000 0.290 92 Y C 2.020 177.978 175.900 0.097 0.000 1.137 92 Y CA 3.247 61.466 58.100 0.198 0.000 1.163 92 Y CB 0.130 38.664 38.460 0.123 0.000 0.988 92 Y HN -0.277 8.144 8.280 0.403 0.101 0.518 93 E N -0.652 119.384 120.200 -0.273 0.000 2.072 93 E HA -0.354 nan 4.350 nan 0.000 0.191 93 E C 2.596 179.111 176.600 -0.141 0.000 0.985 93 E CA 2.863 59.050 56.400 -0.354 0.000 0.801 93 E CB -0.381 29.101 29.700 -0.364 0.000 0.750 93 E HN -0.220 7.986 8.360 -0.129 0.077 0.452 94 L N -0.761 120.430 121.223 -0.054 0.000 2.046 94 L HA -0.391 nan 4.340 nan 0.000 0.208 94 L C 1.970 178.843 176.870 0.004 0.000 1.077 94 L CA 3.238 58.071 54.840 -0.013 0.000 0.747 94 L CB -0.317 41.746 42.059 0.008 0.000 0.896 94 L HN 0.310 8.522 8.230 -0.030 0.000 0.432 95 K N -0.683 119.732 120.400 0.024 0.000 2.057 95 K HA -0.379 nan 4.320 nan 0.000 0.207 95 K C 2.255 178.667 176.600 -0.313 0.000 1.049 95 K CA 2.519 58.699 56.287 -0.179 0.000 0.931 95 K CB -0.493 31.498 32.500 -0.848 0.000 0.714 95 K HN 0.011 8.302 8.250 0.068 0.000 0.440 96 H N -2.285 116.612 119.070 -0.288 0.000 2.495 96 H HA -0.120 nan 4.556 nan 0.000 0.287 96 H C 2.551 177.798 175.328 -0.134 0.000 1.033 96 H CA 2.950 58.851 56.048 -0.245 0.000 1.307 96 H CB -0.050 29.463 29.762 -0.415 0.000 1.401 96 H HN -0.242 7.929 8.280 -0.053 0.078 0.555 97 A N 0.197 122.999 122.820 -0.029 0.000 1.968 97 A HA -0.108 nan 4.320 nan 0.000 0.217 97 A C 1.437 179.006 177.584 -0.026 0.000 1.169 97 A CA 2.809 54.844 52.037 -0.003 0.000 0.638 97 A CB -0.395 18.609 19.000 0.006 0.000 0.812 97 A HN 0.236 8.266 8.150 -0.038 0.097 0.446 98 L N -4.625 116.568 121.223 -0.051 0.000 2.478 98 L HA -0.158 nan 4.340 nan 0.000 0.223 98 L C 0.123 176.953 176.870 -0.066 0.000 1.140 98 L CA 1.028 55.840 54.840 -0.047 0.000 0.842 98 L CB 0.258 42.292 42.059 -0.041 0.000 0.953 98 L HN -0.236 7.955 8.230 -0.065 0.000 0.452 99 K N -1.189 119.146 120.400 -0.108 0.000 2.123 99 K HA 0.040 nan 4.320 nan 0.000 0.248 99 K C 0.266 176.816 176.600 -0.083 0.000 0.969 99 K CA -0.820 55.397 56.287 -0.116 0.000 0.882 99 K CB 1.118 33.494 32.500 -0.207 0.000 1.080 99 K HN -0.949 7.069 8.250 -0.126 0.156 0.441 100 G N 2.316 111.073 108.800 -0.071 0.000 2.512 100 G HA2 -0.383 nan 3.960 nan 0.000 0.254 100 G HA3 -0.383 nan 3.960 nan 0.000 0.254 100 G C -0.296 174.584 174.900 -0.034 0.000 1.199 100 G CA -0.018 45.054 45.100 -0.047 0.000 0.941 100 G HN -0.114 8.128 8.290 -0.080 0.000 0.569 101 A N 3.480 126.284 122.820 -0.026 0.000 1.851 101 A HA -0.155 nan 4.320 nan 0.000 0.216 101 A C 1.043 178.616 177.584 -0.019 0.000 1.195 101 A CA 0.743 52.769 52.037 -0.019 0.000 0.622 101 A CB -0.298 18.692 19.000 -0.016 0.000 0.831 101 A HN 0.335 8.470 8.150 -0.025 0.000 0.444 102 G N -2.109 106.678 108.800 -0.021 0.000 2.163 102 G HA2 -0.205 nan 3.960 nan 0.000 0.239 102 G HA3 -0.205 nan 3.960 nan 0.000 0.239 102 G C -1.130 173.759 174.900 -0.017 0.000 1.148 102 G CA 0.674 45.763 45.100 -0.018 0.000 0.880 102 G HN -0.253 8.024 8.290 -0.022 0.000 0.466 103 T N 4.105 118.657 114.554 -0.004 0.000 2.928 103 T HA 0.135 nan 4.350 nan 0.000 0.296 103 T C -1.466 173.245 174.700 0.019 0.000 1.000 103 T CA -0.684 61.420 62.100 0.008 0.000 0.989 103 T CB 2.579 71.460 68.868 0.020 0.000 1.005 103 T HN -0.344 7.895 8.240 -0.003 0.000 0.442 104 D N 5.221 125.639 120.400 0.029 0.000 2.472 104 D HA 0.274 nan 4.640 nan 0.000 0.234 104 D C 0.151 176.485 176.300 0.057 0.000 1.088 104 D CA -2.315 51.708 54.000 0.038 0.000 0.882 104 D CB 1.294 42.124 40.800 0.049 0.000 1.037 104 D HN 0.252 8.524 8.370 0.024 0.113 0.520 105 E N 5.831 126.067 120.200 0.060 0.000 2.153 105 E HA -0.420 nan 4.350 nan 0.000 0.194 105 E C 1.375 178.036 176.600 0.100 0.000 0.988 105 E CA 3.403 59.871 56.400 0.114 0.000 0.811 105 E CB 0.008 29.705 29.700 -0.005 0.000 0.746 105 E HN 0.521 8.899 8.360 0.030 0.000 0.466 106 K N -0.164 120.265 120.400 0.049 0.000 2.059 106 K HA -0.356 nan 4.320 nan 0.000 0.212 106 K C 2.067 178.700 176.600 0.055 0.000 1.050 106 K CA 3.324 59.640 56.287 0.048 0.000 0.927 106 K CB -0.148 32.371 32.500 0.032 0.000 0.714 106 K HN -0.164 8.095 8.250 0.029 0.008 0.447 107 V N -1.228 118.707 119.914 0.035 0.000 2.407 107 V HA -0.278 nan 4.120 nan 0.000 0.245 107 V C 2.180 178.289 176.094 0.025 0.000 1.041 107 V CA 3.675 65.975 62.300 -0.000 0.000 1.040 107 V CB -0.452 31.355 31.823 -0.028 0.000 0.671 107 V HN -0.554 7.651 8.190 0.041 0.010 0.455 108 L N -1.483 119.769 121.223 0.048 0.000 2.017 108 L HA -0.515 nan 4.340 nan 0.000 0.208 108 L C 2.127 179.029 176.870 0.054 0.000 1.073 108 L CA 4.000 58.862 54.840 0.037 0.000 0.745 108 L CB -0.938 41.154 42.059 0.054 0.000 0.894 108 L HN -0.499 7.768 8.230 0.062 0.000 0.432 109 T N 0.814 115.447 114.554 0.131 0.000 2.708 109 T HA -0.415 nan 4.350 nan 0.000 0.266 109 T C 2.039 176.816 174.700 0.127 0.000 1.037 109 T CA 5.024 67.213 62.100 0.148 0.000 1.146 109 T CB -0.801 68.190 68.868 0.204 0.000 0.865 109 T HN 0.251 8.593 8.240 0.171 0.000 0.435 110 E N 1.832 122.122 120.200 0.150 0.000 2.051 110 E HA -0.335 nan 4.350 nan 0.000 0.192 110 E C 2.225 178.931 176.600 0.177 0.000 0.991 110 E CA 3.263 59.792 56.400 0.217 0.000 0.799 110 E CB -0.081 29.699 29.700 0.133 0.000 0.748 110 E HN -0.346 8.088 8.360 0.124 0.000 0.449 111 I N -0.653 119.971 120.570 0.090 0.000 2.193 111 I HA -0.427 nan 4.170 nan 0.000 0.240 111 I C 2.180 178.329 176.117 0.054 0.000 1.084 111 I CA 4.006 65.346 61.300 0.067 0.000 1.365 111 I CB 0.313 38.326 38.000 0.022 0.000 1.064 111 I HN 0.104 8.351 8.210 0.062 0.000 0.410 112 I N -1.373 119.211 120.570 0.023 0.000 2.315 112 I HA -0.446 nan 4.170 nan 0.000 0.248 112 I C 1.767 177.884 176.117 0.001 0.000 1.117 112 I CA 3.624 64.921 61.300 -0.005 0.000 1.404 112 I CB -0.251 37.721 38.000 -0.048 0.000 1.071 112 I HN -0.001 8.221 8.210 0.019 0.000 0.419 113 A N -1.246 121.577 122.820 0.005 0.000 1.930 113 A HA -0.171 nan 4.320 nan 0.000 0.217 113 A C 0.662 178.229 177.584 -0.029 0.000 1.175 113 A CA 2.657 54.669 52.037 -0.042 0.000 0.627 113 A CB -0.068 18.862 19.000 -0.116 0.000 0.815 113 A HN -0.145 8.021 8.150 0.027 0.000 0.443 114 S N -4.553 111.187 115.700 0.066 0.000 2.548 114 S HA -0.012 nan 4.470 nan 0.000 0.215 114 S C 0.730 175.393 174.600 0.106 0.000 0.976 114 S CA 0.300 58.578 58.200 0.130 0.000 0.908 114 S CB 0.749 64.140 63.200 0.318 0.000 0.781 114 S HN -0.593 7.784 8.310 0.112 0.000 0.519 115 R N 2.593 123.138 120.500 0.075 0.000 2.404 115 R HA 0.200 nan 4.340 nan 0.000 0.291 115 R C 0.271 176.598 176.300 0.047 0.000 1.025 115 R CA -0.999 55.140 56.100 0.064 0.000 0.991 115 R CB 0.623 30.957 30.300 0.057 0.000 1.053 115 R HN -0.770 7.538 8.270 0.063 0.000 0.479 116 T N 1.866 116.448 114.554 0.047 0.000 2.813 116 T HA 0.382 nan 4.350 nan 0.000 0.297 116 T C -0.116 174.601 174.700 0.028 0.000 1.036 116 T CA -1.781 60.341 62.100 0.037 0.000 1.044 116 T CB -0.262 68.630 68.868 0.039 0.000 0.993 116 T HN -0.087 8.459 8.240 0.055 -0.272 0.535 117 P HA -0.261 nan 4.420 nan 0.000 0.214 117 P C 1.798 179.109 177.300 0.019 0.000 1.163 117 P CA 3.172 66.280 63.100 0.014 0.000 0.889 117 P CB -0.064 31.642 31.700 0.010 0.000 0.790 118 E N -2.950 117.263 120.200 0.022 0.000 2.086 118 E HA -0.351 nan 4.350 nan 0.000 0.200 118 E C 2.647 179.267 176.600 0.033 0.000 1.012 118 E CA 3.701 60.117 56.400 0.026 0.000 0.812 118 E CB -0.879 28.838 29.700 0.028 0.000 0.743 118 E HN 0.581 8.954 8.360 0.022 0.000 0.453 119 E N -0.740 119.483 120.200 0.038 0.000 2.152 119 E HA -0.243 nan 4.350 nan 0.000 0.192 119 E C 2.685 179.311 176.600 0.043 0.000 0.983 119 E CA 2.418 58.846 56.400 0.046 0.000 0.818 119 E CB -0.147 29.586 29.700 0.054 0.000 0.758 119 E HN -0.711 7.583 8.360 0.037 0.088 0.467 120 L N -0.648 120.593 121.223 0.031 0.000 2.156 120 L HA -0.215 nan 4.340 nan 0.000 0.208 120 L C 2.104 178.987 176.870 0.021 0.000 1.095 120 L CA 2.260 57.111 54.840 0.019 0.000 0.770 120 L CB -1.147 40.914 42.059 0.004 0.000 0.914 120 L HN 0.019 8.181 8.230 0.028 0.085 0.439 121 R N -0.967 119.547 120.500 0.023 0.000 2.070 121 R HA -0.423 nan 4.340 nan 0.000 0.232 121 R C 1.922 178.245 176.300 0.039 0.000 1.138 121 R CA 3.857 59.972 56.100 0.025 0.000 0.936 121 R CB -0.409 29.904 30.300 0.022 0.000 0.839 121 R HN 0.260 8.536 8.270 0.023 0.008 0.429 122 A N -0.035 122.812 122.820 0.044 0.000 1.881 122 A HA -0.317 nan 4.320 nan 0.000 0.219 122 A C 2.171 179.799 177.584 0.075 0.000 1.215 122 A CA 3.070 55.141 52.037 0.056 0.000 0.648 122 A CB -0.874 18.160 19.000 0.056 0.000 0.832 122 A HN -0.307 7.867 8.150 0.040 0.000 0.455 123 I N -2.494 118.123 120.570 0.078 0.000 2.194 123 I HA -0.654 nan 4.170 nan 0.000 0.246 123 I C 2.187 178.374 176.117 0.116 0.000 1.093 123 I CA 4.087 65.450 61.300 0.104 0.000 1.355 123 I CB -0.337 37.709 38.000 0.078 0.000 1.046 123 I HN 0.104 8.354 8.210 0.066 0.000 0.413 124 K N -1.489 118.954 120.400 0.071 0.000 2.097 124 K HA -0.380 nan 4.320 nan 0.000 0.205 124 K C 2.536 179.207 176.600 0.118 0.000 1.050 124 K CA 3.353 59.679 56.287 0.066 0.000 0.938 124 K CB -0.478 32.032 32.500 0.016 0.000 0.718 124 K HN -0.202 7.990 8.250 0.049 0.088 0.442 125 Q N -0.260 119.598 119.800 0.097 0.000 1.965 125 Q HA -0.251 nan 4.340 nan 0.000 0.200 125 Q C 2.145 178.216 176.000 0.119 0.000 0.981 125 Q CA 2.886 58.744 55.803 0.092 0.000 0.834 125 Q CB -0.105 28.672 28.738 0.065 0.000 0.900 125 Q HN -0.357 7.960 8.270 0.078 0.000 0.426 126 A N -0.998 121.897 122.820 0.125 0.000 1.948 126 A HA -0.308 nan 4.320 nan 0.000 0.220 126 A C 2.021 179.726 177.584 0.201 0.000 1.177 126 A CA 2.911 55.028 52.037 0.133 0.000 0.636 126 A CB -0.826 18.255 19.000 0.134 0.000 0.815 126 A HN -0.032 8.185 8.150 0.113 0.000 0.449 127 Y N -0.618 119.768 120.300 0.144 0.000 2.163 127 Y HA -0.462 nan 4.550 nan 0.000 0.288 127 Y C 1.555 177.582 175.900 0.211 0.000 1.136 127 Y CA 3.811 62.054 58.100 0.239 0.000 1.147 127 Y CB 0.320 38.878 38.460 0.164 0.000 0.987 127 Y HN 0.079 8.564 8.280 0.341 0.000 0.509 128 E N -0.975 119.447 120.200 0.370 0.000 2.106 128 E HA -0.392 nan 4.350 nan 0.000 0.192 128 E C 2.170 178.834 176.600 0.106 0.000 0.984 128 E CA 2.791 59.339 56.400 0.246 0.000 0.806 128 E CB -0.377 29.438 29.700 0.191 0.000 0.750 128 E HN -0.531 8.039 8.360 0.351 0.000 0.458 129 E N -1.687 118.560 120.200 0.078 0.000 2.338 129 E HA -0.212 nan 4.350 nan 0.000 0.197 129 E C 2.003 178.570 176.600 -0.055 0.000 1.007 129 E CA 2.516 58.927 56.400 0.018 0.000 0.849 129 E CB -0.372 29.343 29.700 0.024 0.000 0.774 129 E HN -0.338 8.089 8.360 0.112 0.000 0.506 130 E N -2.257 117.873 120.200 -0.117 0.000 2.201 130 E HA -0.031 nan 4.350 nan 0.000 0.193 130 E C 1.024 177.318 176.600 -0.511 0.000 0.957 130 E CA 1.259 57.446 56.400 -0.355 0.000 0.858 130 E CB 1.179 30.543 29.700 -0.560 0.000 0.816 130 E HN -0.496 7.692 8.360 -0.039 0.149 0.475 131 Y N -2.940 117.248 120.300 -0.187 0.000 2.467 131 Y HA 0.123 nan 4.550 nan 0.000 0.250 131 Y C 0.268 176.085 175.900 -0.139 0.000 1.155 131 Y CA -0.390 57.565 58.100 -0.243 0.000 1.249 131 Y CB 0.625 38.733 38.460 -0.587 0.000 1.146 131 Y HN -0.085 8.130 8.280 -0.109 0.000 0.524 132 G N 0.184 109.008 108.800 0.040 0.000 2.283 132 G HA2 -0.370 nan 3.960 nan 0.000 0.280 132 G HA3 -0.370 nan 3.960 nan 0.000 0.280 132 G C -1.304 173.648 174.900 0.086 0.000 1.029 132 G CA 0.907 46.039 45.100 0.054 0.000 0.840 132 G HN -0.300 7.999 8.290 0.015 0.000 0.505 133 S N -3.394 112.394 115.700 0.145 0.000 2.556 133 S HA 0.102 nan 4.470 nan 0.000 0.271 133 S C -1.961 172.833 174.600 0.323 0.000 1.135 133 S CA -2.235 56.084 58.200 0.199 0.000 0.858 133 S CB 3.092 66.415 63.200 0.206 0.000 1.114 133 S HN -0.918 7.452 8.310 0.158 0.034 0.468 134 N N 1.323 120.147 118.700 0.207 0.000 2.458 134 N HA 0.058 nan 4.740 nan 0.000 0.270 134 N C 0.495 176.011 175.510 0.010 0.000 1.102 134 N CA -0.156 52.977 53.050 0.138 0.000 0.967 134 N CB 1.078 39.601 38.487 0.061 0.000 1.078 134 N HN 0.246 8.712 8.380 0.143 0.000 0.471 135 L N 6.534 127.613 121.223 -0.240 0.000 2.013 135 L HA -0.334 nan 4.340 nan 0.000 0.212 135 L C 1.141 177.815 176.870 -0.327 0.000 1.073 135 L CA 3.429 57.873 54.840 -0.660 0.000 0.753 135 L CB -0.017 41.628 42.059 -0.689 0.000 0.890 135 L HN 0.676 8.845 8.230 -0.102 0.000 0.432 136 E N -1.262 118.827 120.200 -0.185 0.000 2.058 136 E HA -0.477 nan 4.350 nan 0.000 0.194 136 E C 1.866 178.402 176.600 -0.107 0.000 0.997 136 E CA 3.534 59.854 56.400 -0.133 0.000 0.801 136 E CB -0.566 29.081 29.700 -0.088 0.000 0.746 136 E HN -0.319 8.033 8.360 -0.149 -0.081 0.450 137 D N -1.413 118.943 120.400 -0.074 0.000 2.178 137 D HA -0.284 nan 4.640 nan 0.000 0.201 137 D C 2.562 178.835 176.300 -0.046 0.000 0.980 137 D CA 3.274 57.248 54.000 -0.044 0.000 0.842 137 D CB -0.733 40.060 40.800 -0.011 0.000 0.948 137 D HN -0.463 8.149 8.370 -0.065 -0.282 0.472 138 D N 0.332 120.695 120.400 -0.062 0.000 2.117 138 D HA -0.209 nan 4.640 nan 0.000 0.198 138 D C 2.516 178.770 176.300 -0.075 0.000 0.982 138 D CA 3.583 57.554 54.000 -0.049 0.000 0.828 138 D CB 0.225 41.005 40.800 -0.034 0.000 0.967 138 D HN -0.451 7.764 8.370 -0.088 0.102 0.464 139 V N 1.353 121.195 119.914 -0.120 0.000 2.237 139 V HA -0.354 nan 4.120 nan 0.000 0.245 139 V C 1.962 178.004 176.094 -0.087 0.000 1.046 139 V CA 4.339 66.569 62.300 -0.115 0.000 1.007 139 V CB -0.457 31.271 31.823 -0.157 0.000 0.638 139 V HN 0.028 8.048 8.190 -0.157 0.075 0.445 140 V N -1.175 118.688 119.914 -0.085 0.000 2.278 140 V HA -0.456 nan 4.120 nan 0.000 0.251 140 V C 2.507 178.574 176.094 -0.044 0.000 1.062 140 V CA 4.334 66.594 62.300 -0.066 0.000 1.038 140 V CB -1.042 30.745 31.823 -0.061 0.000 0.646 140 V HN 0.265 8.398 8.190 -0.095 0.000 0.447 141 G N -2.508 106.270 108.800 -0.038 0.000 2.432 141 G HA2 -0.278 nan 3.960 nan 0.000 0.219 141 G HA3 -0.278 nan 3.960 nan 0.000 0.219 141 G C 0.026 174.915 174.900 -0.018 0.000 1.135 141 G CA 1.877 46.962 45.100 -0.024 0.000 0.767 141 G HN -0.012 8.245 8.290 -0.044 0.007 0.550 142 D N -1.051 119.338 120.400 -0.018 0.000 2.379 142 D HA 0.264 nan 4.640 nan 0.000 0.208 142 D C -0.124 176.189 176.300 0.022 0.000 1.065 142 D CA 0.230 54.229 54.000 -0.003 0.000 0.848 142 D CB 1.414 42.210 40.800 -0.007 0.000 0.949 142 D HN -0.284 7.938 8.370 -0.029 0.130 0.509 143 T N -3.537 111.028 114.554 0.018 0.000 2.940 143 T HA 0.409 nan 4.350 nan 0.000 0.288 143 T C -2.096 172.630 174.700 0.045 0.000 1.045 143 T CA -2.246 59.897 62.100 0.071 0.000 1.018 143 T CB 2.553 71.453 68.868 0.052 0.000 1.151 143 T HN -0.292 7.830 8.240 -0.011 0.112 0.529 144 S N -0.052 115.699 115.700 0.085 0.000 2.661 144 S HA 0.299 nan 4.470 nan 0.000 0.285 144 S C -0.238 174.387 174.600 0.042 0.000 1.138 144 S CA -1.219 56.999 58.200 0.030 0.000 0.855 144 S CB 2.239 65.446 63.200 0.012 0.000 1.136 144 S HN 0.020 8.433 8.310 0.172 0.000 0.484 145 G N 0.367 109.142 108.800 -0.042 0.000 2.598 145 G HA2 -0.376 nan 3.960 nan 0.000 0.244 145 G HA3 -0.376 nan 3.960 nan 0.000 0.244 145 G C -0.051 174.789 174.900 -0.101 0.000 1.302 145 G CA 0.464 45.512 45.100 -0.087 0.000 0.903 145 G HN 0.244 8.490 8.290 -0.074 0.000 0.575 146 Y N 1.806 122.133 120.300 0.045 0.000 2.509 146 Y HA -0.166 nan 4.550 nan 0.000 0.293 146 Y C 1.500 177.449 175.900 0.081 0.000 1.133 146 Y CA 2.563 60.687 58.100 0.041 0.000 1.283 146 Y CB 0.101 38.575 38.460 0.025 0.000 1.001 146 Y HN 0.249 8.627 8.280 0.164 0.000 0.555 147 Y N 0.718 121.066 120.300 0.081 0.000 2.109 147 Y HA -0.521 nan 4.550 nan 0.000 0.285 147 Y C 1.357 177.262 175.900 0.008 0.000 1.131 147 Y CA 2.911 61.030 58.100 0.031 0.000 1.121 147 Y CB -0.260 38.204 38.460 0.006 0.000 0.987 147 Y HN -0.359 8.077 8.280 0.305 0.027 0.495 148 Q N -1.230 118.553 119.800 -0.029 0.000 2.082 148 Q HA -0.558 nan 4.340 nan 0.000 0.211 148 Q C 2.423 178.340 176.000 -0.139 0.000 1.002 148 Q CA 3.799 59.512 55.803 -0.150 0.000 0.868 148 Q CB -0.101 28.599 28.738 -0.064 0.000 0.931 148 Q HN -0.279 8.090 8.270 0.164 0.000 0.414 149 R N -2.239 118.220 120.500 -0.067 0.000 2.096 149 R HA -0.309 nan 4.340 nan 0.000 0.235 149 R C 2.590 178.877 176.300 -0.022 0.000 1.127 149 R CA 2.995 59.072 56.100 -0.038 0.000 0.968 149 R CB -0.399 29.901 30.300 -0.001 0.000 0.861 149 R HN -0.297 7.946 8.270 -0.044 0.000 0.440 150 M N 0.826 120.420 119.600 -0.010 0.000 2.200 150 M HA -0.199 nan 4.480 nan 0.000 0.265 150 M C 1.506 177.752 176.300 -0.091 0.000 1.066 150 M CA 2.129 57.422 55.300 -0.013 0.000 1.127 150 M CB -0.540 32.078 32.600 0.031 0.000 1.379 150 M HN -0.538 7.738 8.290 0.008 0.019 0.420 151 L N -1.648 119.455 121.223 -0.200 0.000 2.083 151 L HA -0.414 nan 4.340 nan 0.000 0.209 151 L C 1.969 178.754 176.870 -0.142 0.000 1.083 151 L CA 3.329 58.037 54.840 -0.221 0.000 0.752 151 L CB -0.683 41.152 42.059 -0.373 0.000 0.899 151 L HN 0.084 8.154 8.230 -0.267 0.000 0.433 152 V N -0.188 119.654 119.914 -0.120 0.000 2.358 152 V HA -0.441 nan 4.120 nan 0.000 0.246 152 V C 2.192 178.250 176.094 -0.059 0.000 1.047 152 V CA 4.441 66.689 62.300 -0.086 0.000 1.035 152 V CB -1.042 30.737 31.823 -0.074 0.000 0.658 152 V HN -0.300 7.737 8.190 -0.129 0.076 0.452 153 V N 0.084 119.972 119.914 -0.044 0.000 2.282 153 V HA -0.426 nan 4.120 nan 0.000 0.249 153 V C 1.723 177.801 176.094 -0.027 0.000 1.057 153 V CA 4.063 66.349 62.300 -0.024 0.000 1.032 153 V CB -0.850 30.971 31.823 -0.004 0.000 0.645 153 V HN -0.329 7.834 8.190 -0.045 0.000 0.447 154 L N -2.102 119.098 121.223 -0.038 0.000 2.072 154 L HA -0.199 nan 4.340 nan 0.000 0.205 154 L C 2.385 179.231 176.870 -0.039 0.000 1.079 154 L CA 1.829 56.648 54.840 -0.035 0.000 0.752 154 L CB -0.600 41.432 42.059 -0.045 0.000 0.906 154 L HN -0.715 7.470 8.230 -0.049 0.016 0.436 155 L N -1.098 120.091 121.223 -0.057 0.000 2.265 155 L HA -0.439 nan 4.340 nan 0.000 0.215 155 L C 2.129 178.974 176.870 -0.042 0.000 1.117 155 L CA 2.663 57.467 54.840 -0.059 0.000 0.782 155 L CB -0.779 41.230 42.059 -0.083 0.000 0.914 155 L HN 0.596 8.602 8.230 -0.070 0.183 0.441 156 Q N -2.880 116.900 119.800 -0.034 0.000 2.364 156 Q HA -0.214 nan 4.340 nan 0.000 0.207 156 Q C 0.712 176.703 176.000 -0.016 0.000 0.970 156 Q CA 0.002 55.791 55.803 -0.023 0.000 0.888 156 Q CB -0.718 28.009 28.738 -0.019 0.000 0.951 156 Q HN -0.430 7.674 8.270 -0.036 0.145 0.469 157 A N -0.925 121.886 122.820 -0.015 0.000 2.783 157 A HA -0.353 nan 4.320 nan 0.000 0.292 157 A C -0.778 176.803 177.584 -0.005 0.000 1.495 157 A CA 1.144 53.177 52.037 -0.007 0.000 0.787 157 A CB -1.883 17.116 19.000 -0.002 0.000 1.017 157 A HN 0.189 8.157 8.150 -0.019 0.170 0.516 158 N N -3.340 115.355 118.700 -0.008 0.000 2.275 158 N HA 0.028 nan 4.740 nan 0.000 0.236 158 N C -0.605 174.898 175.510 -0.011 0.000 1.154 158 N CA -0.662 52.383 53.050 -0.009 0.000 0.866 158 N CB 0.673 39.154 38.487 -0.011 0.000 1.093 158 N HN 0.098 8.467 8.380 -0.010 0.005 0.515 159 R N 1.145 121.639 120.500 -0.008 0.000 2.623 159 R HA -0.107 nan 4.340 nan 0.000 0.271 159 R C -0.208 176.082 176.300 -0.017 0.000 1.043 159 R CA 0.486 56.579 56.100 -0.011 0.000 1.083 159 R CB 0.448 30.745 30.300 -0.005 0.000 0.974 159 R HN -0.511 7.755 8.270 -0.005 0.000 0.436 160 D N 7.389 127.772 120.400 -0.028 0.000 2.400 160 D HA 0.067 nan 4.640 nan 0.000 0.238 160 D C -1.595 174.689 176.300 -0.027 0.000 1.157 160 D CA 0.240 54.218 54.000 -0.037 0.000 0.889 160 D CB -0.063 40.697 40.800 -0.066 0.000 1.199 160 D HN 0.350 8.585 8.370 -0.032 0.116 0.436 161 P HA -0.032 nan 4.420 nan 0.000 0.273 161 P C -1.224 176.067 177.300 -0.014 0.000 1.250 161 P CA -0.270 62.822 63.100 -0.014 0.000 0.793 161 P CB 0.692 32.385 31.700 -0.012 0.000 1.011 162 D N 0.041 120.438 120.400 -0.005 0.000 2.443 162 D HA 0.118 nan 4.640 nan 0.000 0.221 162 D C -0.492 175.809 176.300 0.000 0.000 1.097 162 D CA 0.077 54.077 54.000 0.000 0.000 0.865 162 D CB 0.417 41.219 40.800 0.004 0.000 1.034 162 D HN 0.100 8.468 8.370 -0.003 0.000 0.511 163 T N 2.208 116.761 114.554 -0.002 0.000 2.893 163 T HA 0.214 nan 4.350 nan 0.000 0.281 163 T C -0.470 174.234 174.700 0.007 0.000 1.027 163 T CA -1.705 60.395 62.100 -0.000 0.000 0.953 163 T CB 0.831 69.695 68.868 -0.006 0.000 1.434 163 T HN -0.070 8.166 8.240 -0.006 0.000 0.597 164 A N -0.312 122.512 122.820 0.007 0.000 2.407 164 A HA 0.186 nan 4.320 nan 0.000 0.248 164 A C 0.261 177.859 177.584 0.023 0.000 1.082 164 A CA -0.237 51.808 52.037 0.012 0.000 0.785 164 A CB 0.296 19.301 19.000 0.008 0.000 1.020 164 A HN 0.014 8.166 8.150 0.004 0.000 0.489 165 I N 0.934 121.521 120.570 0.028 0.000 2.496 165 I HA -0.135 nan 4.170 nan 0.000 0.285 165 I C -0.548 175.595 176.117 0.043 0.000 1.080 165 I CA 0.441 61.771 61.300 0.049 0.000 1.404 165 I CB 0.657 38.673 38.000 0.027 0.000 1.403 165 I HN -0.049 8.172 8.210 0.019 0.000 0.539 166 D N 8.302 128.745 120.400 0.071 0.000 2.427 166 D HA 0.097 nan 4.640 nan 0.000 0.226 166 D C -0.066 176.271 176.300 0.061 0.000 1.076 166 D CA -1.607 52.425 54.000 0.054 0.000 0.849 166 D CB 1.078 41.906 40.800 0.047 0.000 1.052 166 D HN 0.141 8.583 8.370 0.119 0.000 0.515 167 D N 6.849 127.268 120.400 0.032 0.000 2.178 167 D HA -0.299 nan 4.640 nan 0.000 0.201 167 D C 1.116 177.432 176.300 0.026 0.000 0.980 167 D CA 3.073 57.085 54.000 0.019 0.000 0.842 167 D CB 0.166 40.970 40.800 0.006 0.000 0.948 167 D HN 0.484 8.868 8.370 0.023 0.000 0.472 168 A N -0.810 122.028 122.820 0.031 0.000 1.933 168 A HA -0.263 nan 4.320 nan 0.000 0.218 168 A C 2.191 179.806 177.584 0.053 0.000 1.175 168 A CA 3.110 55.167 52.037 0.033 0.000 0.628 168 A CB -0.781 18.234 19.000 0.026 0.000 0.814 168 A HN -0.433 7.870 8.150 0.028 -0.136 0.444 169 Q N -2.228 117.620 119.800 0.079 0.000 2.167 169 Q HA -0.215 nan 4.340 nan 0.000 0.202 169 Q C 2.608 178.736 176.000 0.213 0.000 0.970 169 Q CA 2.467 58.351 55.803 0.135 0.000 0.855 169 Q CB -0.490 28.332 28.738 0.140 0.000 0.911 169 Q HN -0.419 7.894 8.270 0.071 0.000 0.438 170 V N 1.181 121.175 119.914 0.132 0.000 2.295 170 V HA -0.475 nan 4.120 nan 0.000 0.246 170 V C 2.006 178.102 176.094 0.003 0.000 1.049 170 V CA 4.780 67.055 62.300 -0.041 0.000 1.024 170 V CB -0.806 30.955 31.823 -0.103 0.000 0.648 170 V HN -0.081 8.077 8.190 0.108 0.097 0.447 171 E N -0.773 119.441 120.200 0.024 0.000 2.058 171 E HA -0.419 nan 4.350 nan 0.000 0.194 171 E C 2.432 179.064 176.600 0.054 0.000 0.997 171 E CA 3.255 59.674 56.400 0.032 0.000 0.801 171 E CB -0.206 29.509 29.700 0.026 0.000 0.746 171 E HN -0.232 8.143 8.360 0.024 0.000 0.450 172 L N -0.403 120.857 121.223 0.061 0.000 2.012 172 L HA -0.441 nan 4.340 nan 0.000 0.210 172 L C 1.849 178.763 176.870 0.073 0.000 1.073 172 L CA 3.096 57.974 54.840 0.062 0.000 0.748 172 L CB 0.034 42.126 42.059 0.055 0.000 0.891 172 L HN 0.136 8.402 8.230 0.061 0.000 0.431 173 D N -1.451 119.005 120.400 0.094 0.000 2.149 173 D HA -0.244 nan 4.640 nan 0.000 0.201 173 D C 2.286 178.641 176.300 0.092 0.000 0.972 173 D CA 3.307 57.361 54.000 0.090 0.000 0.835 173 D CB -0.453 40.443 40.800 0.159 0.000 0.966 173 D HN 0.114 8.553 8.370 0.115 0.000 0.476 174 A N -0.186 122.704 122.820 0.117 0.000 1.902 174 A HA -0.273 nan 4.320 nan 0.000 0.217 174 A C 2.041 179.788 177.584 0.271 0.000 1.181 174 A CA 3.217 55.385 52.037 0.220 0.000 0.623 174 A CB -0.658 18.439 19.000 0.162 0.000 0.818 174 A HN -0.266 7.935 8.150 0.086 0.000 0.443 175 Q N -0.574 119.334 119.800 0.180 0.000 2.124 175 Q HA -0.312 nan 4.340 nan 0.000 0.202 175 Q C 2.032 178.150 176.000 0.195 0.000 0.977 175 Q CA 2.313 58.245 55.803 0.214 0.000 0.850 175 Q CB -0.631 28.189 28.738 0.137 0.000 0.901 175 Q HN -0.093 8.253 8.270 0.128 0.000 0.429 176 A N -0.193 122.691 122.820 0.106 0.000 1.902 176 A HA -0.236 nan 4.320 nan 0.000 0.217 176 A C 2.319 179.891 177.584 -0.021 0.000 1.181 176 A CA 3.052 55.108 52.037 0.032 0.000 0.623 176 A CB -0.889 18.105 19.000 -0.009 0.000 0.818 176 A HN -0.324 7.807 8.150 0.093 0.075 0.443 177 L N -1.931 119.276 121.223 -0.027 0.000 2.056 177 L HA -0.396 nan 4.340 nan 0.000 0.207 177 L C 2.037 179.008 176.870 0.169 0.000 1.078 177 L CA 2.790 57.508 54.840 -0.204 0.000 0.749 177 L CB -0.339 41.567 42.059 -0.256 0.000 0.901 177 L HN -0.310 7.943 8.230 0.039 0.000 0.433 178 F N 0.111 120.219 119.950 0.264 0.000 2.075 178 F HA -0.487 nan 4.527 nan 0.000 0.297 178 F C 1.827 177.723 175.800 0.161 0.000 1.113 178 F CA 2.789 60.975 58.000 0.310 0.000 1.218 178 F CB -0.218 38.898 39.000 0.193 0.000 0.984 178 F HN 0.015 8.640 8.300 0.541 0.000 0.472 179 Q N -1.596 118.239 119.800 0.059 0.000 2.170 179 Q HA -0.359 nan 4.340 nan 0.000 0.203 179 Q C 2.183 178.172 176.000 -0.019 0.000 0.976 179 Q CA 2.665 58.434 55.803 -0.057 0.000 0.858 179 Q CB -0.073 28.656 28.738 -0.016 0.000 0.907 179 Q HN 0.047 8.419 8.270 0.169 0.000 0.433 180 A N -2.301 120.515 122.820 -0.008 0.000 2.015 180 A HA -0.097 nan 4.320 nan 0.000 0.219 180 A C 0.670 178.359 177.584 0.176 0.000 1.163 180 A CA 2.223 54.266 52.037 0.011 0.000 0.646 180 A CB 0.138 19.031 19.000 -0.179 0.000 0.806 180 A HN 0.287 8.240 8.150 -0.025 0.182 0.448 181 G N -2.587 106.357 108.800 0.240 0.000 2.472 181 G HA2 0.057 nan 3.960 nan 0.000 0.199 181 G HA3 0.057 nan 3.960 nan 0.000 0.199 181 G C 1.750 176.727 174.900 0.130 0.000 1.547 181 G CA 0.643 45.910 45.100 0.279 0.000 0.701 181 G HN -0.385 8.021 8.290 0.192 0.000 0.623 182 E N 1.367 121.656 120.200 0.148 0.000 2.085 182 E HA -0.219 nan 4.350 nan 0.000 0.194 182 E C 1.787 178.354 176.600 -0.054 0.000 0.994 182 E CA 2.239 58.683 56.400 0.074 0.000 0.801 182 E CB -0.367 29.493 29.700 0.266 0.000 0.743 182 E HN 0.011 8.542 8.360 0.284 0.000 0.453 183 L N -4.338 116.753 121.223 -0.220 0.000 2.599 183 L HA -0.006 nan 4.340 nan 0.000 0.230 183 L C -0.611 176.220 176.870 -0.064 0.000 1.141 183 L CA 0.060 54.765 54.840 -0.225 0.000 0.877 183 L CB 0.274 42.083 42.059 -0.416 0.000 1.009 183 L HN -0.617 7.449 8.230 -0.274 0.000 0.447 184 K N -0.531 119.869 120.400 0.000 0.000 2.156 184 K HA 0.025 nan 4.320 nan 0.000 0.271 184 K C -1.332 175.357 176.600 0.148 0.000 0.995 184 K CA -0.933 55.392 56.287 0.063 0.000 0.890 184 K CB 1.561 34.091 32.500 0.049 0.000 1.073 184 K HN -0.828 7.222 8.250 -0.001 0.200 0.454 185 W N 5.832 127.119 121.300 -0.022 0.000 2.437 185 W HA -0.137 nan 4.660 nan 0.000 0.312 185 W C -0.302 176.209 176.519 -0.013 0.000 1.242 185 W CA 0.011 57.346 57.345 -0.017 0.000 1.340 185 W CB -0.046 29.406 29.460 -0.014 0.000 1.327 185 W HN 0.261 8.629 8.180 0.313 0.000 0.476 186 G N 6.757 115.437 108.800 -0.199 0.000 2.508 186 G HA2 -0.246 nan 3.960 nan 0.000 0.220 186 G HA3 -0.246 nan 3.960 nan 0.000 0.220 186 G C -2.220 172.618 174.900 -0.103 0.000 1.287 186 G CA -0.596 44.352 45.100 -0.254 0.000 0.916 186 G HN -0.135 8.112 8.290 -0.072 0.000 0.574 187 T N 1.365 115.858 114.554 -0.102 0.000 2.982 187 T HA 0.133 nan 4.350 nan 0.000 0.321 187 T C -1.602 173.070 174.700 -0.048 0.000 1.229 187 T CA -0.476 61.598 62.100 -0.043 0.000 1.044 187 T CB 3.214 72.016 68.868 -0.110 0.000 1.184 187 T HN -0.120 8.038 8.240 -0.137 0.000 0.477 188 D N 4.177 124.598 120.400 0.034 0.000 2.518 188 D HA 0.278 nan 4.640 nan 0.000 0.230 188 D C 0.042 176.371 176.300 0.048 0.000 1.138 188 D CA -2.475 51.527 54.000 0.003 0.000 0.964 188 D CB 0.182 40.990 40.800 0.014 0.000 1.011 188 D HN 0.350 8.789 8.370 0.115 0.000 0.517 189 E N 4.294 124.390 120.200 -0.172 0.000 2.150 189 E HA -0.349 nan 4.350 nan 0.000 0.193 189 E C 1.426 177.915 176.600 -0.185 0.000 0.985 189 E CA 3.185 59.413 56.400 -0.285 0.000 0.814 189 E CB -0.059 29.091 29.700 -0.916 0.000 0.752 189 E HN -0.016 8.164 8.360 -0.300 0.000 0.466 190 E N -0.419 119.682 120.200 -0.165 0.000 2.085 190 E HA -0.391 nan 4.350 nan 0.000 0.194 190 E C 2.017 178.639 176.600 0.037 0.000 0.994 190 E CA 3.071 59.493 56.400 0.035 0.000 0.801 190 E CB -0.184 29.567 29.700 0.085 0.000 0.743 190 E HN -0.114 8.086 8.360 -0.241 0.015 0.453 191 K N -1.716 118.686 120.400 0.003 0.000 2.032 191 K HA -0.289 nan 4.320 nan 0.000 0.209 191 K C 2.671 179.215 176.600 -0.093 0.000 1.048 191 K CA 2.591 58.841 56.287 -0.061 0.000 0.927 191 K CB -0.469 31.948 32.500 -0.138 0.000 0.712 191 K HN -0.847 7.604 8.250 -0.003 -0.203 0.441 192 F N -0.379 119.542 119.950 -0.048 0.000 2.075 192 F HA -0.328 nan 4.527 nan 0.000 0.297 192 F C 2.304 178.092 175.800 -0.020 0.000 1.113 192 F CA 4.306 62.280 58.000 -0.043 0.000 1.218 192 F CB -0.194 38.758 39.000 -0.080 0.000 0.984 192 F HN -0.816 7.577 8.300 0.155 0.000 0.472 193 I N -1.244 119.432 120.570 0.177 0.000 2.179 193 I HA -0.671 nan 4.170 nan 0.000 0.242 193 I C 2.021 178.184 176.117 0.077 0.000 1.088 193 I CA 4.621 65.990 61.300 0.116 0.000 1.357 193 I CB -0.397 37.677 38.000 0.123 0.000 1.051 193 I HN 0.222 8.537 8.210 0.174 0.000 0.409 194 T N 2.507 117.094 114.554 0.056 0.000 2.652 194 T HA -0.359 nan 4.350 nan 0.000 0.267 194 T C 2.023 176.734 174.700 0.020 0.000 1.039 194 T CA 4.973 67.090 62.100 0.029 0.000 1.153 194 T CB -0.402 68.475 68.868 0.015 0.000 0.863 194 T HN -0.339 7.936 8.240 0.059 0.000 0.428 195 I N 0.877 121.454 120.570 0.012 0.000 2.286 195 I HA -0.394 nan 4.170 nan 0.000 0.245 195 I C 1.617 177.768 176.117 0.056 0.000 1.104 195 I CA 4.175 65.486 61.300 0.018 0.000 1.397 195 I CB 0.147 38.140 38.000 -0.012 0.000 1.072 195 I HN -0.003 8.205 8.210 -0.004 0.000 0.417 196 L N -1.035 120.241 121.223 0.088 0.000 2.109 196 L HA -0.183 nan 4.340 nan 0.000 0.207 196 L C 2.574 179.492 176.870 0.081 0.000 1.086 196 L CA 2.019 56.935 54.840 0.126 0.000 0.760 196 L CB -1.308 40.850 42.059 0.166 0.000 0.910 196 L HN 0.447 8.730 8.230 0.087 0.000 0.437 197 G N -3.262 105.573 108.800 0.059 0.000 2.484 197 G HA2 -0.195 nan 3.960 nan 0.000 0.218 197 G HA3 -0.195 nan 3.960 nan 0.000 0.218 197 G C -0.163 174.747 174.900 0.017 0.000 1.130 197 G CA 2.425 47.545 45.100 0.034 0.000 0.784 197 G HN 0.314 8.535 8.290 0.064 0.108 0.543 198 T N -6.043 108.517 114.554 0.011 0.000 2.969 198 T HA 0.255 nan 4.350 nan 0.000 0.258 198 T C 0.435 175.120 174.700 -0.024 0.000 0.962 198 T CA -0.616 61.479 62.100 -0.008 0.000 0.903 198 T CB 0.784 69.644 68.868 -0.015 0.000 1.177 198 T HN -0.685 7.566 8.240 0.018 0.000 0.511 199 R N 2.745 123.233 120.500 -0.019 0.000 2.582 199 R HA 0.244 nan 4.340 nan 0.000 0.271 199 R C -0.033 176.251 176.300 -0.027 0.000 1.078 199 R CA -1.180 54.890 56.100 -0.050 0.000 1.127 199 R CB 0.608 30.911 30.300 0.005 0.000 1.038 199 R HN -0.607 7.665 8.270 0.003 0.000 0.500 200 S N -0.908 114.767 115.700 -0.042 0.000 2.589 200 S HA 0.036 nan 4.470 nan 0.000 0.265 200 S C 1.405 176.003 174.600 -0.003 0.000 1.342 200 S CA -0.378 57.814 58.200 -0.014 0.000 1.005 200 S CB 1.240 64.432 63.200 -0.014 0.000 0.909 200 S HN 0.226 8.477 8.310 -0.098 0.000 0.555 201 V N 2.087 121.991 119.914 -0.016 0.000 2.343 201 V HA -0.339 nan 4.120 nan 0.000 0.247 201 V C 1.783 177.834 176.094 -0.071 0.000 1.051 201 V CA 4.003 66.277 62.300 -0.044 0.000 1.036 201 V CB -0.673 31.140 31.823 -0.016 0.000 0.654 201 V HN 0.597 8.830 8.190 -0.009 -0.048 0.451 202 S N -1.101 114.580 115.700 -0.032 0.000 2.406 202 S HA -0.372 nan 4.470 nan 0.000 0.228 202 S C 1.827 176.392 174.600 -0.058 0.000 1.020 202 S CA 3.384 61.559 58.200 -0.042 0.000 0.965 202 S CB 0.028 63.221 63.200 -0.011 0.000 0.798 202 S HN 0.373 9.057 8.310 -0.010 -0.380 0.488 203 H N 4.403 123.406 119.070 -0.112 0.000 2.357 203 H HA -0.177 nan 4.556 nan 0.000 0.301 203 H C 1.693 176.896 175.328 -0.208 0.000 1.082 203 H CA 3.514 59.491 56.048 -0.119 0.000 1.342 203 H CB 0.263 29.973 29.762 -0.087 0.000 1.389 203 H HN -0.795 7.540 8.280 0.092 0.000 0.511 204 L N -2.036 119.035 121.223 -0.252 0.000 2.275 204 L HA -0.349 nan 4.340 nan 0.000 0.215 204 L C 2.149 178.431 176.870 -0.980 0.000 1.119 204 L CA 2.708 57.179 54.840 -0.616 0.000 0.790 204 L CB -0.651 41.051 42.059 -0.594 0.000 0.919 204 L HN 0.175 8.255 8.230 -0.116 0.080 0.443 205 R N -0.764 119.402 120.500 -0.556 0.000 2.092 205 R HA -0.309 nan 4.340 nan 0.000 0.231 205 R C 2.554 178.719 176.300 -0.224 0.000 1.119 205 R CA 3.776 59.666 56.100 -0.351 0.000 0.970 205 R CB -0.402 29.810 30.300 -0.148 0.000 0.864 205 R HN -0.253 7.669 8.270 -0.367 0.128 0.440 206 R N -1.167 119.189 120.500 -0.240 0.000 2.090 206 R HA -0.137 nan 4.340 nan 0.000 0.228 206 R C 2.299 178.501 176.300 -0.163 0.000 1.110 206 R CA 2.278 58.275 56.100 -0.171 0.000 0.973 206 R CB -0.547 29.641 30.300 -0.186 0.000 0.869 206 R HN -0.605 7.416 8.270 -0.275 0.084 0.440 207 V N 1.151 120.900 119.914 -0.275 0.000 2.295 207 V HA -0.376 nan 4.120 nan 0.000 0.246 207 V C 2.164 178.352 176.094 0.156 0.000 1.049 207 V CA 4.751 66.979 62.300 -0.121 0.000 1.024 207 V CB -0.982 30.729 31.823 -0.187 0.000 0.648 207 V HN 0.005 7.854 8.190 -0.442 0.076 0.447 208 F N -1.954 117.998 119.950 0.003 0.000 2.126 208 F HA -0.431 nan 4.527 nan 0.000 0.299 208 F C 2.408 178.267 175.800 0.098 0.000 1.096 208 F CA 1.142 59.177 58.000 0.059 0.000 1.255 208 F CB -1.857 37.158 39.000 0.025 0.000 0.997 208 F HN 0.040 8.281 8.300 -0.098 0.000 0.479 209 D N -0.837 119.698 120.400 0.225 0.000 2.097 209 D HA -0.273 nan 4.640 nan 0.000 0.197 209 D C 2.337 178.683 176.300 0.077 0.000 0.984 209 D CA 3.268 57.340 54.000 0.119 0.000 0.826 209 D CB -0.665 40.170 40.800 0.058 0.000 0.973 209 D HN -0.762 7.718 8.370 0.183 0.000 0.460 210 K N 0.321 120.757 120.400 0.061 0.000 2.103 210 K HA -0.268 nan 4.320 nan 0.000 0.207 210 K C 1.955 178.570 176.600 0.025 0.000 1.048 210 K CA 2.057 58.356 56.287 0.020 0.000 0.930 210 K CB -0.464 32.041 32.500 0.008 0.000 0.716 210 K HN -0.345 7.939 8.250 0.056 0.000 0.444 211 Y N 0.277 120.577 120.300 0.001 0.000 2.181 211 Y HA -0.419 nan 4.550 nan 0.000 0.288 211 Y C 1.924 177.787 175.900 -0.062 0.000 1.146 211 Y CA 3.741 61.833 58.100 -0.015 0.000 1.164 211 Y CB -0.127 38.379 38.460 0.077 0.000 0.982 211 Y HN 0.163 8.504 8.280 0.286 0.111 0.515 212 M N -0.608 118.997 119.600 0.008 0.000 2.082 212 M HA -0.510 nan 4.480 nan 0.000 0.258 212 M C 1.856 178.037 176.300 -0.199 0.000 1.071 212 M CA 2.975 58.235 55.300 -0.067 0.000 1.103 212 M CB -0.646 31.976 32.600 0.037 0.000 1.307 212 M HN -0.225 8.106 8.290 0.188 0.072 0.409 213 T N 1.884 116.348 114.554 -0.150 0.000 2.597 213 T HA -0.397 nan 4.350 nan 0.000 0.267 213 T C 2.089 176.641 174.700 -0.246 0.000 1.053 213 T CA 4.067 66.071 62.100 -0.161 0.000 1.165 213 T CB -0.480 68.326 68.868 -0.103 0.000 0.863 213 T HN -0.420 7.769 8.240 -0.085 0.000 0.427 214 I N 0.376 120.748 120.570 -0.331 0.000 2.252 214 I HA -0.307 nan 4.170 nan 0.000 0.245 214 I C 1.732 177.440 176.117 -0.681 0.000 1.102 214 I CA 2.967 63.998 61.300 -0.449 0.000 1.385 214 I CB 0.334 38.031 38.000 -0.504 0.000 1.064 214 I HN -0.190 7.842 8.210 -0.297 0.000 0.414 215 S N -2.897 112.277 115.700 -0.876 0.000 2.492 215 S HA 0.046 nan 4.470 nan 0.000 0.218 215 S C 1.512 175.695 174.600 -0.695 0.000 1.016 215 S CA 0.407 58.037 58.200 -0.950 0.000 0.916 215 S CB 1.983 64.569 63.200 -1.023 0.000 0.791 215 S HN -0.087 7.741 8.310 -0.804 0.000 0.513 216 G N 1.253 109.717 108.800 -0.560 0.000 2.179 216 G HA2 -0.374 nan 3.960 nan 0.000 0.260 216 G HA3 -0.374 nan 3.960 nan 0.000 0.260 216 G C -1.115 173.470 174.900 -0.525 0.000 0.977 216 G CA 0.578 45.371 45.100 -0.511 0.000 0.641 216 G HN 0.115 8.113 8.290 -0.486 0.000 0.533 217 F N -1.167 118.710 119.950 -0.121 0.000 2.522 217 F HA 0.167 nan 4.527 nan 0.000 0.324 217 F C -1.060 174.798 175.800 0.097 0.000 1.077 217 F CA -1.289 56.722 58.000 0.018 0.000 0.944 217 F CB 1.920 40.998 39.000 0.130 0.000 1.175 217 F HN -0.454 7.570 8.300 -0.350 0.066 0.468 218 Q N 0.303 120.289 119.800 0.310 0.000 2.354 218 Q HA 0.105 nan 4.340 nan 0.000 0.244 218 Q C 1.252 177.406 176.000 0.258 0.000 0.969 218 Q CA -0.986 54.955 55.803 0.230 0.000 0.885 218 Q CB 1.116 29.911 28.738 0.096 0.000 1.241 218 Q HN 0.126 8.875 8.270 0.275 -0.314 0.461 219 I N 4.576 125.203 120.570 0.096 0.000 2.335 219 I HA -0.502 nan 4.170 nan 0.000 0.251 219 I C 1.348 177.372 176.117 -0.156 0.000 1.129 219 I CA 2.880 64.079 61.300 -0.169 0.000 1.402 219 I CB -0.102 37.614 38.000 -0.474 0.000 1.069 219 I HN 0.488 8.736 8.210 0.063 0.000 0.424 220 E N -1.808 118.306 120.200 -0.143 0.000 2.110 220 E HA -0.358 nan 4.350 nan 0.000 0.193 220 E C 2.677 179.229 176.600 -0.080 0.000 0.988 220 E CA 4.217 60.542 56.400 -0.124 0.000 0.804 220 E CB -0.835 28.809 29.700 -0.093 0.000 0.745 220 E HN 0.651 8.909 8.360 -0.142 0.017 0.458 221 E N -0.634 119.555 120.200 -0.017 0.000 2.072 221 E HA -0.236 nan 4.350 nan 0.000 0.190 221 E C 2.487 179.018 176.600 -0.114 0.000 0.982 221 E CA 2.928 59.319 56.400 -0.016 0.000 0.803 221 E CB -0.168 29.592 29.700 0.101 0.000 0.755 221 E HN -0.258 7.987 8.360 0.027 0.131 0.453 222 T N 3.579 118.072 114.554 -0.103 0.000 2.746 222 T HA -0.232 nan 4.350 nan 0.000 0.267 222 T C 2.035 176.618 174.700 -0.195 0.000 1.039 222 T CA 5.138 67.136 62.100 -0.171 0.000 1.142 222 T CB -0.636 68.246 68.868 0.024 0.000 0.866 222 T HN -0.424 7.827 8.240 0.018 0.000 0.444 223 I N 1.150 121.593 120.570 -0.212 0.000 2.264 223 I HA -0.615 nan 4.170 nan 0.000 0.248 223 I C 1.064 177.044 176.117 -0.228 0.000 1.111 223 I CA 4.478 65.603 61.300 -0.291 0.000 1.382 223 I CB -0.307 37.538 38.000 -0.259 0.000 1.060 223 I HN 0.449 8.490 8.210 -0.172 0.066 0.418 224 D N 0.395 120.695 120.400 -0.166 0.000 2.117 224 D HA -0.201 nan 4.640 nan 0.000 0.198 224 D C 1.893 178.113 176.300 -0.134 0.000 0.982 224 D CA 2.934 56.856 54.000 -0.131 0.000 0.828 224 D CB 0.059 40.803 40.800 -0.093 0.000 0.967 224 D HN -0.210 8.062 8.370 -0.151 0.007 0.464 225 R N -1.513 118.897 120.500 -0.150 0.000 2.096 225 R HA -0.200 nan 4.340 nan 0.000 0.235 225 R C 2.285 178.502 176.300 -0.140 0.000 1.127 225 R CA 2.525 58.541 56.100 -0.140 0.000 0.968 225 R CB 0.421 30.609 30.300 -0.185 0.000 0.861 225 R HN -0.086 8.015 8.270 -0.167 0.069 0.440 226 E N -3.450 116.641 120.200 -0.181 0.000 2.140 226 E HA 0.066 nan 4.350 nan 0.000 0.191 226 E C 0.335 176.815 176.600 -0.200 0.000 0.973 226 E CA 1.229 57.515 56.400 -0.190 0.000 0.829 226 E CB 1.161 30.708 29.700 -0.256 0.000 0.781 226 E HN 0.030 8.239 8.360 -0.210 0.025 0.466 227 T N -3.937 110.486 114.554 -0.219 0.000 2.932 227 T HA 0.332 nan 4.350 nan 0.000 0.289 227 T C -1.475 173.140 174.700 -0.141 0.000 1.039 227 T CA -2.189 59.795 62.100 -0.193 0.000 1.024 227 T CB 1.827 70.549 68.868 -0.244 0.000 1.090 227 T HN -0.234 7.869 8.240 -0.228 0.000 0.496 228 S N 0.803 116.434 115.700 -0.115 0.000 2.634 228 S HA 0.392 nan 4.470 nan 0.000 0.296 228 S C -0.122 174.419 174.600 -0.098 0.000 1.104 228 S CA -0.936 57.206 58.200 -0.096 0.000 0.920 228 S CB 2.536 65.689 63.200 -0.079 0.000 1.111 228 S HN -0.096 8.148 8.310 -0.111 0.000 0.493 229 G N 2.220 110.959 108.800 -0.101 0.000 2.528 229 G HA2 -0.503 nan 3.960 nan 0.000 0.262 229 G HA3 -0.503 nan 3.960 nan 0.000 0.262 229 G C -0.003 174.800 174.900 -0.162 0.000 1.200 229 G CA 0.687 45.713 45.100 -0.123 0.000 0.951 229 G HN 0.115 8.350 8.290 -0.093 0.000 0.566 230 N N 1.931 120.478 118.700 -0.255 0.000 2.166 230 N HA -0.193 nan 4.740 nan 0.000 0.186 230 N C 1.760 177.122 175.510 -0.247 0.000 1.019 230 N CA 2.442 55.228 53.050 -0.440 0.000 0.856 230 N CB -0.580 37.303 38.487 -1.007 0.000 0.993 230 N HN 0.174 8.405 8.380 -0.249 0.000 0.426 231 L N 0.022 121.182 121.223 -0.104 0.000 2.056 231 L HA -0.222 nan 4.340 nan 0.000 0.207 231 L C 1.062 177.912 176.870 -0.034 0.000 1.078 231 L CA 3.263 58.128 54.840 0.042 0.000 0.749 231 L CB -0.195 41.892 42.059 0.047 0.000 0.901 231 L HN -0.180 7.971 8.230 -0.131 0.000 0.433 232 E N -0.587 119.559 120.200 -0.090 0.000 2.058 232 E HA -0.506 nan 4.350 nan 0.000 0.194 232 E C 2.075 178.625 176.600 -0.084 0.000 0.997 232 E CA 3.599 59.932 56.400 -0.112 0.000 0.801 232 E CB -0.425 29.205 29.700 -0.116 0.000 0.746 232 E HN -0.625 7.675 8.360 -0.100 0.000 0.450 233 N N -0.171 118.486 118.700 -0.072 0.000 2.069 233 N HA -0.312 nan 4.740 nan 0.000 0.191 233 N C 2.561 178.072 175.510 0.000 0.000 1.031 233 N CA 3.100 56.125 53.050 -0.042 0.000 0.852 233 N CB -0.264 38.191 38.487 -0.053 0.000 1.018 233 N HN -0.165 8.159 8.380 -0.093 0.000 0.423 234 L N 0.398 121.651 121.223 0.050 0.000 2.027 234 L HA -0.269 nan 4.340 nan 0.000 0.206 234 L C 1.535 178.407 176.870 0.004 0.000 1.074 234 L CA 3.421 58.317 54.840 0.093 0.000 0.745 234 L CB -0.016 42.185 42.059 0.238 0.000 0.898 234 L HN 0.322 8.473 8.230 0.048 0.108 0.433 235 L N -1.823 119.387 121.223 -0.022 0.000 2.141 235 L HA -0.420 nan 4.340 nan 0.000 0.209 235 L C 2.281 179.096 176.870 -0.092 0.000 1.094 235 L CA 3.194 58.000 54.840 -0.056 0.000 0.763 235 L CB -0.376 41.623 42.059 -0.100 0.000 0.908 235 L HN 0.067 8.285 8.230 -0.020 0.000 0.437 236 L N -1.181 119.982 121.223 -0.100 0.000 2.017 236 L HA -0.491 nan 4.340 nan 0.000 0.208 236 L C 1.895 178.684 176.870 -0.135 0.000 1.073 236 L CA 3.444 58.220 54.840 -0.107 0.000 0.745 236 L CB -0.800 41.215 42.059 -0.074 0.000 0.894 236 L HN 0.015 8.193 8.230 -0.088 0.000 0.432 237 A N -0.668 122.057 122.820 -0.157 0.000 1.902 237 A HA -0.297 nan 4.320 nan 0.000 0.217 237 A C 2.260 179.561 177.584 -0.473 0.000 1.181 237 A CA 3.369 55.160 52.037 -0.411 0.000 0.623 237 A CB -0.845 18.000 19.000 -0.258 0.000 0.818 237 A HN -0.087 7.928 8.150 -0.092 0.079 0.443 238 V N -0.427 119.355 119.914 -0.220 0.000 2.295 238 V HA -0.452 nan 4.120 nan 0.000 0.246 238 V C 1.991 178.052 176.094 -0.055 0.000 1.049 238 V CA 4.863 67.090 62.300 -0.121 0.000 1.024 238 V CB -0.718 31.085 31.823 -0.033 0.000 0.648 238 V HN 0.083 8.184 8.190 -0.149 0.000 0.447 239 V N -0.266 119.615 119.914 -0.054 0.000 2.343 239 V HA -0.554 nan 4.120 nan 0.000 0.247 239 V C 1.891 177.992 176.094 0.011 0.000 1.051 239 V CA 4.864 67.149 62.300 -0.025 0.000 1.036 239 V CB -0.895 30.748 31.823 -0.300 0.000 0.654 239 V HN 0.323 8.457 8.190 -0.093 0.000 0.451 240 K N -1.124 119.230 120.400 -0.077 0.000 2.057 240 K HA -0.429 nan 4.320 nan 0.000 0.207 240 K C 2.388 179.005 176.600 0.028 0.000 1.049 240 K CA 3.897 60.182 56.287 -0.003 0.000 0.931 240 K CB -0.274 32.248 32.500 0.037 0.000 0.714 240 K HN 0.183 8.349 8.250 -0.140 0.000 0.440 241 S N 0.374 116.001 115.700 -0.122 0.000 2.402 241 S HA -0.280 nan 4.470 nan 0.000 0.229 241 S C 2.060 176.698 174.600 0.062 0.000 1.021 241 S CA 3.070 61.257 58.200 -0.023 0.000 0.974 241 S CB -0.039 63.085 63.200 -0.126 0.000 0.800 241 S HN -0.113 7.953 8.310 -0.277 0.078 0.484 242 I N 1.176 121.804 120.570 0.098 0.000 2.315 242 I HA -0.466 nan 4.170 nan 0.000 0.248 242 I C 1.413 177.612 176.117 0.137 0.000 1.117 242 I CA 3.729 65.105 61.300 0.125 0.000 1.404 242 I CB -0.153 37.964 38.000 0.195 0.000 1.071 242 I HN 0.018 8.188 8.210 0.095 0.098 0.419 243 R N -2.205 118.414 120.500 0.199 0.000 2.073 243 R HA -0.151 nan 4.340 nan 0.000 0.229 243 R C 0.623 176.992 176.300 0.114 0.000 1.120 243 R CA 2.527 58.727 56.100 0.167 0.000 0.967 243 R CB 0.784 31.191 30.300 0.179 0.000 0.862 243 R HN -0.406 7.999 8.270 0.224 0.000 0.436 244 S N -3.123 112.650 115.700 0.123 0.000 2.599 244 S HA 0.192 nan 4.470 nan 0.000 0.269 244 S C -0.558 174.140 174.600 0.164 0.000 1.135 244 S CA -0.967 57.304 58.200 0.119 0.000 1.027 244 S CB 1.248 64.510 63.200 0.103 0.000 1.129 244 S HN -0.098 8.293 8.310 0.135 0.000 0.458 245 I N 8.610 129.274 120.570 0.157 0.000 2.163 245 I HA -0.347 nan 4.170 nan 0.000 0.243 245 I C -0.873 175.369 176.117 0.208 0.000 1.085 245 I CA 5.226 66.655 61.300 0.214 0.000 1.347 245 I CB -1.992 36.106 38.000 0.162 0.000 1.044 245 I HN 0.719 9.002 8.210 0.123 0.000 0.408 246 P HA -0.284 nan 4.420 nan 0.000 0.215 246 P C 0.740 178.124 177.300 0.140 0.000 1.157 246 P CA 3.675 66.848 63.100 0.120 0.000 0.874 246 P CB -0.837 30.914 31.700 0.085 0.000 0.790 247 A N -3.291 119.617 122.820 0.147 0.000 1.930 247 A HA -0.224 nan 4.320 nan 0.000 0.217 247 A C 1.895 179.607 177.584 0.213 0.000 1.175 247 A CA 2.783 54.914 52.037 0.156 0.000 0.627 247 A CB -0.664 18.405 19.000 0.114 0.000 0.815 247 A HN -0.629 7.602 8.150 0.135 0.000 0.443 248 Y N 0.035 120.409 120.300 0.122 0.000 2.145 248 Y HA -0.402 nan 4.550 nan 0.000 0.286 248 Y C 1.765 177.759 175.900 0.156 0.000 1.145 248 Y CA 2.497 60.673 58.100 0.127 0.000 1.148 248 Y CB -0.107 38.410 38.460 0.096 0.000 0.981 248 Y HN -0.391 8.085 8.280 0.326 0.000 0.507 249 L N -1.974 119.145 121.223 -0.173 0.000 2.046 249 L HA -0.544 nan 4.340 nan 0.000 0.208 249 L C 2.080 178.937 176.870 -0.023 0.000 1.077 249 L CA 2.808 57.520 54.840 -0.213 0.000 0.747 249 L CB -0.614 41.430 42.059 -0.026 0.000 0.896 249 L HN 0.138 8.415 8.230 0.079 0.000 0.432 250 A N -0.998 121.907 122.820 0.142 0.000 1.903 250 A HA -0.455 nan 4.320 nan 0.000 0.219 250 A C 1.621 179.438 177.584 0.388 0.000 1.191 250 A CA 3.464 55.729 52.037 0.379 0.000 0.638 250 A CB -1.010 18.259 19.000 0.448 0.000 0.823 250 A HN 0.432 8.663 8.150 0.135 0.000 0.451 251 E N -3.855 116.530 120.200 0.309 0.000 2.358 251 E HA -0.238 nan 4.350 nan 0.000 0.195 251 E C 2.216 178.978 176.600 0.270 0.000 1.010 251 E CA 2.427 59.032 56.400 0.342 0.000 0.856 251 E CB -0.295 29.697 29.700 0.486 0.000 0.795 251 E HN -0.125 8.389 8.360 0.257 0.000 0.504 252 T N 3.330 117.900 114.554 0.027 0.000 2.777 252 T HA -0.230 nan 4.350 nan 0.000 0.266 252 T C 2.123 176.866 174.700 0.071 0.000 1.040 252 T CA 4.390 66.475 62.100 -0.024 0.000 1.141 252 T CB -0.576 68.142 68.868 -0.250 0.000 0.868 252 T HN -0.222 7.851 8.240 -0.100 0.107 0.444 253 L N 1.411 122.676 121.223 0.070 0.000 1.961 253 L HA -0.450 nan 4.340 nan 0.000 0.210 253 L C 1.281 178.210 176.870 0.099 0.000 1.072 253 L CA 3.418 58.294 54.840 0.059 0.000 0.749 253 L CB -0.394 41.678 42.059 0.021 0.000 0.889 253 L HN 0.006 8.271 8.230 0.058 0.000 0.432 254 Y N -0.947 119.387 120.300 0.057 0.000 2.096 254 Y HA -0.615 nan 4.550 nan 0.000 0.278 254 Y C 1.842 177.535 175.900 -0.344 0.000 1.192 254 Y CA 4.167 62.103 58.100 -0.273 0.000 1.143 254 Y CB -0.053 37.651 38.460 -1.260 0.000 0.963 254 Y HN -0.043 8.487 8.280 0.417 0.000 0.505 255 Y N -4.644 115.637 120.300 -0.031 0.000 2.439 255 Y HA -0.390 nan 4.550 nan 0.000 0.292 255 Y C 1.774 177.609 175.900 -0.108 0.000 1.130 255 Y CA 2.920 60.967 58.100 -0.088 0.000 1.254 255 Y CB -0.692 37.792 38.460 0.041 0.000 1.000 255 Y HN -0.472 7.975 8.280 0.279 0.000 0.554 256 A N -0.251 122.588 122.820 0.031 0.000 1.873 256 A HA -0.261 nan 4.320 nan 0.000 0.215 256 A C 1.468 179.023 177.584 -0.049 0.000 1.186 256 A CA 2.894 54.935 52.037 0.007 0.000 0.616 256 A CB -0.498 18.507 19.000 0.008 0.000 0.823 256 A HN -0.266 7.774 8.150 0.045 0.137 0.442 257 M N -5.258 114.271 119.600 -0.118 0.000 2.428 257 M HA 0.058 nan 4.480 nan 0.000 0.239 257 M C 0.870 177.028 176.300 -0.237 0.000 1.121 257 M CA 1.566 56.782 55.300 -0.139 0.000 1.019 257 M CB 0.388 32.912 32.600 -0.126 0.000 1.485 257 M HN -0.528 7.682 8.290 -0.134 0.000 0.484 258 K N 2.206 122.360 120.400 -0.411 0.000 1.968 258 K HA -0.093 nan 4.320 nan 0.000 0.215 258 K C 1.241 177.706 176.600 -0.225 0.000 1.040 258 K CA 0.965 56.961 56.287 -0.485 0.000 0.959 258 K CB 0.331 32.306 32.500 -0.876 0.000 0.740 258 K HN -0.045 7.835 8.250 -0.463 0.092 0.443 259 G N 1.646 110.366 108.800 -0.134 0.000 2.415 259 G HA2 -0.243 nan 3.960 nan 0.000 0.295 259 G HA3 -0.243 nan 3.960 nan 0.000 0.295 259 G C -0.192 174.688 174.900 -0.033 0.000 0.616 259 G CA 0.002 45.080 45.100 -0.038 0.000 1.931 259 G HN -0.178 8.028 8.290 -0.140 0.000 0.448 260 A N 3.606 126.402 122.820 -0.040 0.000 1.745 260 A HA -0.347 nan 4.320 nan 0.000 0.372 260 A C 1.116 178.684 177.584 -0.026 0.000 3.357 260 A CA 1.599 53.619 52.037 -0.028 0.000 1.070 260 A CB -0.932 18.061 19.000 -0.012 0.000 1.452 260 A HN 0.110 8.231 8.150 -0.049 0.000 0.705 261 G N -1.182 107.610 108.800 -0.013 0.000 2.441 261 G HA2 -0.040 nan 3.960 nan 0.000 0.258 261 G HA3 -0.040 nan 3.960 nan 0.000 0.258 261 G C -1.562 173.333 174.900 -0.007 0.000 1.487 261 G CA -0.301 44.797 45.100 -0.005 0.000 1.058 261 G HN 0.078 8.364 8.290 -0.008 0.000 0.552 262 T N -0.249 114.313 114.554 0.013 0.000 2.916 262 T HA 0.095 nan 4.350 nan 0.000 0.298 262 T C -1.265 173.462 174.700 0.044 0.000 1.031 262 T CA -0.570 61.541 62.100 0.019 0.000 0.993 262 T CB 2.618 71.512 68.868 0.043 0.000 1.045 262 T HN -0.088 8.165 8.240 0.022 0.000 0.454 263 D N 5.498 125.924 120.400 0.044 0.000 2.483 263 D HA 0.151 nan 4.640 nan 0.000 0.220 263 D C 0.175 176.539 176.300 0.106 0.000 1.173 263 D CA -1.832 52.211 54.000 0.072 0.000 0.964 263 D CB -0.112 40.726 40.800 0.062 0.000 1.046 263 D HN 0.098 8.356 8.370 0.022 0.125 0.517 264 D N 5.465 125.945 120.400 0.133 0.000 2.144 264 D HA -0.335 nan 4.640 nan 0.000 0.199 264 D C 1.409 177.845 176.300 0.227 0.000 0.984 264 D CA 3.405 57.527 54.000 0.203 0.000 0.834 264 D CB 0.018 40.904 40.800 0.142 0.000 0.955 264 D HN -0.141 8.271 8.370 0.105 0.022 0.465 265 H N -0.356 118.756 119.070 0.069 0.000 2.319 265 H HA -0.265 nan 4.556 nan 0.000 0.299 265 H C 1.864 177.238 175.328 0.076 0.000 1.092 265 H CA 3.339 59.426 56.048 0.064 0.000 1.302 265 H CB 0.415 30.198 29.762 0.036 0.000 1.373 265 H HN 0.145 8.547 8.280 0.221 0.010 0.497 266 T N 1.677 116.281 114.554 0.084 0.000 2.942 266 T HA -0.202 nan 4.350 nan 0.000 0.265 266 T C 1.908 176.622 174.700 0.023 0.000 1.062 266 T CA 4.215 66.303 62.100 -0.020 0.000 1.139 266 T CB -0.373 68.491 68.868 -0.007 0.000 0.883 266 T HN -0.434 7.943 8.240 0.136 -0.055 0.468 267 L N 1.695 122.956 121.223 0.063 0.000 2.017 267 L HA -0.380 nan 4.340 nan 0.000 0.208 267 L C 1.664 178.574 176.870 0.066 0.000 1.073 267 L CA 3.797 58.661 54.840 0.041 0.000 0.745 267 L CB -0.130 41.955 42.059 0.043 0.000 0.894 267 L HN -0.045 8.168 8.230 0.092 0.072 0.432 268 I N -1.532 119.129 120.570 0.152 0.000 2.113 268 I HA -0.629 nan 4.170 nan 0.000 0.238 268 I C 1.394 177.606 176.117 0.159 0.000 1.070 268 I CA 4.469 65.875 61.300 0.177 0.000 1.332 268 I CB -0.284 37.871 38.000 0.258 0.000 1.044 268 I HN 0.385 8.712 8.210 0.195 0.000 0.402 269 R N -0.257 120.354 120.500 0.185 0.000 2.112 269 R HA -0.441 nan 4.340 nan 0.000 0.242 269 R C 2.468 178.865 176.300 0.162 0.000 1.137 269 R CA 3.983 60.210 56.100 0.211 0.000 0.944 269 R CB -0.084 30.212 30.300 -0.007 0.000 0.857 269 R HN -0.466 7.907 8.270 0.171 0.000 0.435 270 V N -0.966 118.990 119.914 0.070 0.000 2.591 270 V HA -0.250 nan 4.120 nan 0.000 0.249 270 V C 2.461 178.583 176.094 0.047 0.000 1.053 270 V CA 3.940 66.271 62.300 0.053 0.000 1.068 270 V CB -0.693 31.133 31.823 0.005 0.000 0.689 270 V HN 0.137 8.352 8.190 0.041 0.000 0.462 271 I N -0.250 120.335 120.570 0.024 0.000 2.163 271 I HA -0.426 nan 4.170 nan 0.000 0.240 271 I C 1.925 178.045 176.117 0.005 0.000 1.081 271 I CA 2.826 64.125 61.300 -0.002 0.000 1.353 271 I CB -1.423 36.557 38.000 -0.033 0.000 1.054 271 I HN -0.478 7.748 8.210 0.026 0.000 0.407 272 V N -1.154 118.761 119.914 0.002 0.000 2.237 272 V HA -0.438 nan 4.120 nan 0.000 0.245 272 V C 2.677 178.756 176.094 -0.025 0.000 1.046 272 V CA 4.780 67.034 62.300 -0.075 0.000 1.007 272 V CB -0.826 30.872 31.823 -0.209 0.000 0.638 272 V HN 0.458 8.665 8.190 0.029 0.000 0.445 273 S N -0.421 115.352 115.700 0.121 0.000 2.387 273 S HA -0.347 nan 4.470 nan 0.000 0.230 273 S C 2.067 176.735 174.600 0.113 0.000 1.035 273 S CA 3.052 61.369 58.200 0.194 0.000 1.014 273 S CB -0.198 63.158 63.200 0.260 0.000 0.836 273 S HN -0.017 8.414 8.310 0.201 0.000 0.466 274 R N -1.247 119.303 120.500 0.082 0.000 2.312 274 R HA 0.213 nan 4.340 nan 0.000 0.205 274 R C 1.945 178.280 176.300 0.058 0.000 0.904 274 R CA -0.468 55.675 56.100 0.073 0.000 1.052 274 R CB 0.075 30.418 30.300 0.071 0.000 1.014 274 R HN -0.487 7.799 8.270 0.076 0.030 0.503 275 S N 0.290 116.012 115.700 0.036 0.000 2.440 275 S HA -0.311 nan 4.470 nan 0.000 0.240 275 S C 0.599 175.219 174.600 0.033 0.000 1.014 275 S CA 3.332 61.548 58.200 0.027 0.000 0.980 275 S CB -0.228 62.971 63.200 -0.002 0.000 0.775 275 S HN -0.344 7.935 8.310 0.027 0.048 0.499 276 E N -1.583 118.637 120.200 0.032 0.000 2.603 276 E HA 0.097 nan 4.350 nan 0.000 0.211 276 E C -0.018 176.610 176.600 0.046 0.000 0.995 276 E CA -0.127 56.291 56.400 0.031 0.000 0.990 276 E CB 0.368 30.076 29.700 0.013 0.000 1.036 276 E HN 0.031 8.379 8.360 0.033 0.031 0.475 277 I N -1.155 119.452 120.570 0.061 0.000 3.523 277 I HA -0.149 nan 4.170 nan 0.000 0.244 277 I C -0.552 175.619 176.117 0.089 0.000 1.110 277 I CA 1.388 62.731 61.300 0.071 0.000 1.517 277 I CB 1.784 39.829 38.000 0.075 0.000 1.505 277 I HN -0.002 8.049 8.210 0.063 0.197 0.460 278 D N -5.046 115.414 120.400 0.100 0.000 2.640 278 D HA 0.073 nan 4.640 nan 0.000 0.282 278 D C 0.763 177.137 176.300 0.124 0.000 1.558 278 D CA -0.200 53.872 54.000 0.120 0.000 0.820 278 D CB 0.506 41.367 40.800 0.102 0.000 1.243 278 D HN -0.398 8.027 8.370 0.092 0.000 0.456 279 L N 1.414 122.710 121.223 0.121 0.000 2.265 279 L HA -0.208 nan 4.340 nan 0.000 0.215 279 L C 0.345 177.306 176.870 0.153 0.000 1.117 279 L CA 2.901 57.805 54.840 0.106 0.000 0.782 279 L CB -0.401 41.707 42.059 0.081 0.000 0.914 279 L HN -0.594 7.703 8.230 0.112 0.000 0.441 280 F N 0.367 120.342 119.950 0.042 0.000 2.075 280 F HA -0.494 nan 4.527 nan 0.000 0.297 280 F C 0.960 176.796 175.800 0.060 0.000 1.113 280 F CA 3.788 61.815 58.000 0.046 0.000 1.218 280 F CB -0.376 38.649 39.000 0.040 0.000 0.984 280 F HN 0.386 8.758 8.300 0.319 0.119 0.472 281 N N -0.181 118.455 118.700 -0.107 0.000 2.166 281 N HA -0.386 nan 4.740 nan 0.000 0.186 281 N C 2.300 177.750 175.510 -0.101 0.000 1.019 281 N CA 3.988 56.920 53.050 -0.198 0.000 0.856 281 N CB -0.249 38.233 38.487 -0.008 0.000 0.993 281 N HN -0.734 7.742 8.380 0.161 0.000 0.426 282 I N 0.675 121.245 120.570 -0.001 0.000 2.179 282 I HA -0.597 nan 4.170 nan 0.000 0.242 282 I C 1.515 177.676 176.117 0.073 0.000 1.088 282 I CA 4.224 65.560 61.300 0.060 0.000 1.357 282 I CB -0.332 37.710 38.000 0.071 0.000 1.051 282 I HN 0.372 8.522 8.210 0.031 0.078 0.409 283 R N -1.570 118.935 120.500 0.009 0.000 2.091 283 R HA -0.417 nan 4.340 nan 0.000 0.238 283 R C 2.373 178.698 176.300 0.041 0.000 1.136 283 R CA 3.627 59.752 56.100 0.041 0.000 0.959 283 R CB -0.518 29.795 30.300 0.021 0.000 0.856 283 R HN -0.069 8.116 8.270 -0.014 0.076 0.437 284 K N -0.251 120.059 120.400 -0.151 0.000 2.020 284 K HA -0.391 nan 4.320 nan 0.000 0.212 284 K C 2.642 179.227 176.600 -0.024 0.000 1.050 284 K CA 3.584 59.779 56.287 -0.153 0.000 0.929 284 K CB -0.376 31.953 32.500 -0.286 0.000 0.714 284 K HN -0.182 7.819 8.250 -0.303 0.067 0.443 285 E N -1.892 118.315 120.200 0.011 0.000 2.160 285 E HA -0.294 nan 4.350 nan 0.000 0.195 285 E C 2.533 179.191 176.600 0.096 0.000 0.991 285 E CA 2.451 58.876 56.400 0.041 0.000 0.810 285 E CB -0.603 29.144 29.700 0.079 0.000 0.742 285 E HN -0.346 8.007 8.360 -0.012 0.000 0.466 286 F N 1.180 121.186 119.950 0.092 0.000 2.163 286 F HA -0.262 nan 4.527 nan 0.000 0.297 286 F C 1.440 177.346 175.800 0.177 0.000 1.094 286 F CA 3.560 61.712 58.000 0.252 0.000 1.290 286 F CB 0.383 39.498 39.000 0.191 0.000 1.017 286 F HN -0.041 8.325 8.300 0.323 0.127 0.483 287 R N -0.709 119.930 120.500 0.230 0.000 2.075 287 R HA -0.303 nan 4.340 nan 0.000 0.232 287 R C 2.241 178.529 176.300 -0.020 0.000 1.126 287 R CA 2.055 58.232 56.100 0.128 0.000 0.963 287 R CB -0.745 29.614 30.300 0.099 0.000 0.858 287 R HN -0.070 8.252 8.270 0.229 0.085 0.435 288 K N -1.395 118.966 120.400 -0.066 0.000 2.032 288 K HA -0.265 nan 4.320 nan 0.000 0.209 288 K C 2.200 178.633 176.600 -0.278 0.000 1.048 288 K CA 2.886 59.090 56.287 -0.137 0.000 0.927 288 K CB -0.196 32.233 32.500 -0.118 0.000 0.712 288 K HN -0.116 8.118 8.250 -0.027 0.000 0.441 289 N N -4.015 114.387 118.700 -0.497 0.000 2.402 289 N HA -0.096 nan 4.740 nan 0.000 0.174 289 N C 1.497 176.336 175.510 -1.117 0.000 1.027 289 N CA 2.068 54.579 53.050 -0.898 0.000 0.891 289 N CB 1.307 38.976 38.487 -1.363 0.000 1.016 289 N HN -0.536 7.583 8.380 -0.434 0.000 0.439 290 F N -3.677 116.003 119.950 -0.451 0.000 2.682 290 F HA 0.146 nan 4.527 nan 0.000 0.308 290 F C -0.735 174.927 175.800 -0.230 0.000 1.093 290 F CA -1.185 56.521 58.000 -0.491 0.000 1.244 290 F CB 0.315 38.804 39.000 -0.852 0.000 1.052 290 F HN -0.421 7.524 8.300 -0.592 0.000 0.573 291 A N -1.512 121.264 122.820 -0.073 0.000 2.861 291 A HA -0.350 nan 4.320 nan 0.000 0.261 291 A C -0.809 176.819 177.584 0.075 0.000 1.351 291 A CA 1.052 53.086 52.037 -0.005 0.000 0.904 291 A CB -1.799 17.189 19.000 -0.019 0.000 1.076 291 A HN -0.354 7.636 8.150 -0.168 0.058 0.729 292 T N -5.432 109.213 114.554 0.152 0.000 2.932 292 T HA 0.236 nan 4.350 nan 0.000 0.289 292 T C -0.969 173.925 174.700 0.322 0.000 1.039 292 T CA -2.034 60.203 62.100 0.229 0.000 1.024 292 T CB 2.664 71.719 68.868 0.312 0.000 1.090 292 T HN -0.530 7.724 8.240 0.147 0.075 0.496 293 S N 0.880 116.741 115.700 0.268 0.000 2.601 293 S HA 0.197 nan 4.470 nan 0.000 0.271 293 S C 1.132 175.896 174.600 0.275 0.000 1.305 293 S CA -1.534 56.823 58.200 0.261 0.000 1.022 293 S CB 1.605 64.900 63.200 0.158 0.000 0.940 293 S HN -0.146 8.288 8.310 0.206 0.000 0.525 294 L N 6.194 127.471 121.223 0.090 0.000 2.093 294 L HA -0.188 nan 4.340 nan 0.000 0.208 294 L C 0.707 177.517 176.870 -0.100 0.000 1.085 294 L CA 2.519 57.152 54.840 -0.345 0.000 0.755 294 L CB -0.088 41.631 42.059 -0.567 0.000 0.904 294 L HN 0.532 8.838 8.230 0.127 0.000 0.435 295 Y N -0.019 120.223 120.300 -0.097 0.000 2.053 295 Y HA -0.635 nan 4.550 nan 0.000 0.277 295 Y C 1.294 177.166 175.900 -0.047 0.000 1.159 295 Y CA 4.137 62.199 58.100 -0.065 0.000 1.125 295 Y CB -0.683 37.763 38.460 -0.023 0.000 0.969 295 Y HN -0.628 7.758 8.280 0.194 0.010 0.492 296 S N -1.934 113.962 115.700 0.328 0.000 2.400 296 S HA -0.477 nan 4.470 nan 0.000 0.232 296 S C 2.181 176.837 174.600 0.094 0.000 1.025 296 S CA 3.072 61.399 58.200 0.212 0.000 0.993 296 S CB -0.676 62.627 63.200 0.172 0.000 0.808 296 S HN 0.262 8.764 8.310 0.321 0.000 0.478 297 M N 2.638 122.280 119.600 0.070 0.000 2.236 297 M HA -0.225 nan 4.480 nan 0.000 0.266 297 M C 1.504 177.762 176.300 -0.071 0.000 1.070 297 M CA 3.002 58.318 55.300 0.026 0.000 1.137 297 M CB 0.167 32.824 32.600 0.094 0.000 1.378 297 M HN -0.937 7.292 8.290 0.092 0.117 0.426 298 I N 0.439 120.922 120.570 -0.144 0.000 2.163 298 I HA -0.646 nan 4.170 nan 0.000 0.240 298 I C 1.233 177.229 176.117 -0.201 0.000 1.081 298 I CA 4.235 65.407 61.300 -0.213 0.000 1.353 298 I CB -0.178 37.641 38.000 -0.303 0.000 1.054 298 I HN 0.524 8.466 8.210 -0.145 0.182 0.407 299 K N -0.480 119.792 120.400 -0.213 0.000 2.144 299 K HA -0.400 nan 4.320 nan 0.000 0.209 299 K C 2.387 178.943 176.600 -0.074 0.000 1.047 299 K CA 3.403 59.598 56.287 -0.155 0.000 0.927 299 K CB -0.243 32.220 32.500 -0.062 0.000 0.716 299 K HN 0.405 8.403 8.250 -0.245 0.105 0.454 300 G N -4.219 104.554 108.800 -0.046 0.000 2.603 300 G HA2 0.014 nan 3.960 nan 0.000 0.214 300 G HA3 0.014 nan 3.960 nan 0.000 0.214 300 G C 0.182 175.058 174.900 -0.039 0.000 1.140 300 G CA 0.665 45.748 45.100 -0.028 0.000 0.800 300 G HN -0.572 7.675 8.290 -0.041 0.018 0.533 301 D N 0.748 121.112 120.400 -0.059 0.000 2.354 301 D HA 0.172 nan 4.640 nan 0.000 0.209 301 D C -0.305 175.977 176.300 -0.031 0.000 1.015 301 D CA 0.504 54.475 54.000 -0.049 0.000 0.867 301 D CB 1.136 41.896 40.800 -0.067 0.000 0.933 301 D HN -0.334 7.886 8.370 -0.079 0.102 0.520 302 T N -5.197 109.322 114.554 -0.058 0.000 2.807 302 T HA 0.468 nan 4.350 nan 0.000 0.277 302 T C -1.953 172.737 174.700 -0.016 0.000 1.006 302 T CA -2.342 59.742 62.100 -0.027 0.000 1.006 302 T CB 2.971 71.729 68.868 -0.184 0.000 1.274 302 T HN -0.520 7.622 8.240 -0.088 0.045 0.569 303 S N -3.156 112.566 115.700 0.037 0.000 2.611 303 S HA 0.205 nan 4.470 nan 0.000 0.268 303 S C -0.396 174.227 174.600 0.038 0.000 1.156 303 S CA -0.356 57.854 58.200 0.017 0.000 0.817 303 S CB 1.715 64.927 63.200 0.020 0.000 1.122 303 S HN 0.222 8.610 8.310 0.130 0.000 0.466 304 G N 1.229 110.017 108.800 -0.020 0.000 2.539 304 G HA2 -0.422 nan 3.960 nan 0.000 0.256 304 G HA3 -0.422 nan 3.960 nan 0.000 0.256 304 G C -0.167 174.661 174.900 -0.120 0.000 1.233 304 G CA 0.465 45.526 45.100 -0.065 0.000 0.936 304 G HN 0.229 8.501 8.290 -0.030 0.000 0.571 305 D N 2.086 122.331 120.400 -0.257 0.000 2.178 305 D HA -0.158 nan 4.640 nan 0.000 0.202 305 D C 1.657 177.831 176.300 -0.210 0.000 0.974 305 D CA 3.190 56.879 54.000 -0.519 0.000 0.841 305 D CB -0.191 39.852 40.800 -1.262 0.000 0.953 305 D HN 0.304 8.517 8.370 -0.262 0.000 0.478 306 Y N 1.045 121.286 120.300 -0.098 0.000 2.070 306 Y HA -0.457 nan 4.550 nan 0.000 0.280 306 Y C 1.191 177.110 175.900 0.032 0.000 1.148 306 Y CA 2.593 60.777 58.100 0.140 0.000 1.125 306 Y CB -0.154 38.369 38.460 0.104 0.000 0.975 306 Y HN -0.368 7.958 8.280 0.076 0.000 0.492 307 K N -1.878 118.458 120.400 -0.107 0.000 2.074 307 K HA -0.505 nan 4.320 nan 0.000 0.209 307 K C 2.354 178.842 176.600 -0.188 0.000 1.048 307 K CA 3.628 59.776 56.287 -0.231 0.000 0.926 307 K CB -0.213 32.199 32.500 -0.148 0.000 0.713 307 K HN -0.117 8.044 8.250 0.048 0.117 0.444 308 K N -1.757 118.574 120.400 -0.114 0.000 2.057 308 K HA -0.318 nan 4.320 nan 0.000 0.207 308 K C 2.480 179.049 176.600 -0.052 0.000 1.049 308 K CA 2.982 59.216 56.287 -0.088 0.000 0.931 308 K CB -0.082 32.371 32.500 -0.078 0.000 0.714 308 K HN -0.190 7.925 8.250 -0.099 0.075 0.440 309 A N 0.100 122.929 122.820 0.015 0.000 1.873 309 A HA -0.192 nan 4.320 nan 0.000 0.215 309 A C 2.156 179.724 177.584 -0.027 0.000 1.186 309 A CA 3.059 55.141 52.037 0.075 0.000 0.616 309 A CB -0.649 18.512 19.000 0.269 0.000 0.823 309 A HN 0.085 8.257 8.150 0.037 0.000 0.442 310 L N -1.264 119.889 121.223 -0.116 0.000 2.046 310 L HA -0.274 nan 4.340 nan 0.000 0.208 310 L C 2.024 178.764 176.870 -0.217 0.000 1.077 310 L CA 2.869 57.588 54.840 -0.202 0.000 0.747 310 L CB -0.435 41.396 42.059 -0.379 0.000 0.896 310 L HN -0.066 8.088 8.230 -0.126 0.000 0.432 311 L N -2.437 118.616 121.223 -0.284 0.000 2.141 311 L HA -0.399 nan 4.340 nan 0.000 0.209 311 L C 2.200 179.003 176.870 -0.112 0.000 1.094 311 L CA 3.251 57.854 54.840 -0.395 0.000 0.763 311 L CB -0.470 41.212 42.059 -0.629 0.000 0.908 311 L HN -0.117 7.949 8.230 -0.273 0.000 0.437 312 L N -1.563 119.634 121.223 -0.043 0.000 2.156 312 L HA -0.352 nan 4.340 nan 0.000 0.208 312 L C 1.993 178.876 176.870 0.022 0.000 1.095 312 L CA 2.993 57.848 54.840 0.026 0.000 0.770 312 L CB -0.252 41.820 42.059 0.022 0.000 0.914 312 L HN -0.424 7.678 8.230 -0.068 0.087 0.439 313 L N -0.869 120.347 121.223 -0.012 0.000 2.027 313 L HA -0.200 nan 4.340 nan 0.000 0.206 313 L C 1.867 178.743 176.870 0.010 0.000 1.074 313 L CA 2.385 57.220 54.840 -0.008 0.000 0.745 313 L CB -0.652 41.388 42.059 -0.031 0.000 0.898 313 L HN 0.080 8.201 8.230 -0.037 0.087 0.433 314 C N -3.962 115.335 119.300 -0.005 0.000 2.442 314 C HA -0.318 nan 4.460 nan 0.000 0.279 314 C C 0.738 175.803 174.990 0.125 0.000 1.237 314 C CA 2.663 61.705 59.018 0.039 0.000 1.722 314 C CB -0.742 27.009 27.740 0.019 0.000 2.056 314 C HN 0.017 8.214 8.230 -0.055 0.000 0.469 315 G N -1.688 107.228 108.800 0.193 0.000 2.698 315 G HA2 -0.319 nan 3.960 nan 0.000 0.233 315 G HA3 -0.319 nan 3.960 nan 0.000 0.233 315 G C -1.860 173.179 174.900 0.233 0.000 1.352 315 G CA -0.253 44.979 45.100 0.219 0.000 0.879 315 G HN -0.145 8.252 8.290 0.177 0.000 0.567 316 G N -2.358 106.510 108.800 0.114 0.000 2.498 316 G HA2 -0.188 nan 3.960 nan 0.000 0.651 316 G HA3 -0.188 nan 3.960 nan 0.000 0.651 316 G C -2.085 172.715 174.900 -0.167 0.000 1.284 316 G CA -0.501 44.621 45.100 0.036 0.000 0.950 316 G HN -0.222 8.121 8.290 0.089 0.000 0.511 317 E N 0.000 120.100 120.200 -0.166 0.000 2.725 317 E HA 0.000 nan 4.350 nan 0.000 0.291 317 E CA 0.000 56.263 56.400 -0.229 0.000 0.976 317 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 317 E HN 0.000 8.318 8.360 -0.069 0.000 0.440