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 1n42_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 DTSGYYQEML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLCGGEDD 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 0.000 177.643 177.584 0.098 0.000 1.274 2 A CA 0.000 52.080 52.037 0.072 0.000 0.836 2 A CB 0.000 19.032 19.000 0.053 0.000 0.831 3 L N 0.740 122.015 121.223 0.086 0.000 2.416 3 L HA 0.530 4.870 4.340 -0.001 0.000 0.272 3 L C 0.263 177.201 176.870 0.113 0.000 1.161 3 L CA 0.229 55.131 54.840 0.103 0.000 0.845 3 L CB 0.352 42.461 42.059 0.082 0.000 1.119 3 L HN 0.615 nan 8.230 nan 0.000 0.464 4 R N 1.818 122.416 120.500 0.164 0.000 2.548 4 R HA 0.479 4.818 4.340 -0.001 0.000 0.280 4 R C -0.256 176.153 176.300 0.181 0.000 1.061 4 R CA -0.646 55.543 56.100 0.150 0.000 0.915 4 R CB 2.093 32.471 30.300 0.131 0.000 1.210 4 R HN 0.757 nan 8.270 nan 0.000 0.442 5 G N -0.448 108.415 108.800 0.105 0.000 2.557 5 G HA2 0.297 4.257 3.960 -0.001 0.000 0.302 5 G HA3 0.297 4.257 3.960 -0.001 0.000 0.302 5 G C 0.699 175.652 174.900 0.089 0.000 1.311 5 G CA -0.241 44.920 45.100 0.102 0.000 1.030 5 G HN 0.577 nan 8.290 nan 0.000 0.509 6 T N -3.478 111.124 114.554 0.079 0.000 3.010 6 T HA 0.315 4.665 4.350 -0.001 0.000 0.257 6 T C 0.206 174.925 174.700 0.032 0.000 1.020 6 T CA -0.039 62.099 62.100 0.065 0.000 0.938 6 T CB 0.251 69.174 68.868 0.092 0.000 1.049 6 T HN 0.243 nan 8.240 nan 0.000 0.522 7 V N 1.648 121.574 119.914 0.021 0.000 2.495 7 V HA 0.721 4.841 4.120 -0.001 0.000 0.298 7 V C -0.087 176.008 176.094 0.002 0.000 1.031 7 V CA -0.608 61.698 62.300 0.009 0.000 0.871 7 V CB 1.521 33.341 31.823 -0.004 0.000 0.988 7 V HN 0.461 nan 8.190 nan 0.000 0.432 8 T N 1.564 116.121 114.554 0.005 0.000 2.887 8 T HA 0.421 4.771 4.350 -0.001 0.000 0.292 8 T C -0.962 173.740 174.700 0.003 0.000 1.087 8 T CA -0.663 61.434 62.100 -0.004 0.000 1.009 8 T CB 1.703 70.565 68.868 -0.010 0.000 1.203 8 T HN 0.648 nan 8.240 nan 0.000 0.518 9 D N 1.910 122.300 120.400 -0.016 0.000 2.493 9 D HA 0.147 4.786 4.640 -0.001 0.000 0.240 9 D C -0.457 175.866 176.300 0.038 0.000 1.142 9 D CA 0.376 54.362 54.000 -0.023 0.000 0.872 9 D CB -0.016 40.757 40.800 -0.045 0.000 1.173 9 D HN 0.413 nan 8.370 nan 0.000 0.467 10 F N 2.310 122.216 119.950 -0.075 0.000 2.467 10 F HA 0.144 4.670 4.527 -0.001 0.000 0.362 10 F C 0.603 176.434 175.800 0.051 0.000 1.090 10 F CA -0.786 57.214 58.000 0.000 0.000 1.202 10 F CB 0.476 39.496 39.000 0.034 0.000 1.113 10 F HN 0.189 nan 8.300 nan 0.000 0.541 11 S N 4.139 119.453 115.700 -0.644 0.000 2.548 11 S HA 0.506 4.976 4.470 -0.001 0.000 0.277 11 S C 0.741 174.980 174.600 -0.602 0.000 1.315 11 S CA -0.087 57.838 58.200 -0.458 0.000 1.050 11 S CB 1.021 64.018 63.200 -0.338 0.000 0.918 11 S HN 1.867 nan 8.310 nan 0.000 0.497 12 G N 1.332 110.044 108.800 -0.148 0.000 2.137 12 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.237 12 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.237 12 G C -0.253 174.811 174.900 0.273 0.000 1.002 12 G CA -0.139 44.963 45.100 0.004 0.000 0.702 12 G HN 1.030 nan 8.290 nan 0.000 0.515 13 F N 1.763 121.840 119.950 0.211 0.000 2.602 13 F HA 0.484 5.011 4.527 -0.001 0.000 0.385 13 F C 0.153 176.053 175.800 0.168 0.000 1.063 13 F CA -0.461 57.729 58.000 0.316 0.000 1.233 13 F CB 0.947 40.092 39.000 0.243 0.000 1.067 13 F HN 0.080 nan 8.300 nan 0.000 0.564 14 D N 4.939 125.013 120.400 -0.543 0.000 2.389 14 D HA 0.258 4.898 4.640 -0.001 0.000 0.256 14 D C 1.003 176.847 176.300 -0.760 0.000 1.239 14 D CA 0.065 53.731 54.000 -0.556 0.000 0.925 14 D CB 1.092 41.780 40.800 -0.188 0.000 1.145 14 D HN 0.694 nan 8.370 nan 0.000 0.542 15 G N 3.074 111.226 108.800 -1.079 0.000 2.491 15 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 15 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 15 G C 1.512 176.306 174.900 -0.175 0.000 1.180 15 G CA 0.503 45.279 45.100 -0.539 0.000 0.774 15 G HN 0.456 nan 8.290 nan 0.000 0.562 16 R N 0.516 120.923 120.500 -0.154 0.000 2.091 16 R HA -0.056 4.283 4.340 -0.001 0.000 0.238 16 R C 3.042 179.324 176.300 -0.030 0.000 1.136 16 R CA 1.235 57.291 56.100 -0.074 0.000 0.959 16 R CB -0.512 29.734 30.300 -0.090 0.000 0.856 16 R HN 0.383 nan 8.270 nan 0.000 0.437 17 A N 1.637 124.420 122.820 -0.062 0.000 1.877 17 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 17 A C 1.662 179.259 177.584 0.020 0.000 1.186 17 A CA 1.776 53.803 52.037 -0.018 0.000 0.620 17 A CB -0.420 18.558 19.000 -0.036 0.000 0.822 17 A HN 0.171 nan 8.150 nan 0.000 0.443 18 D N 0.089 120.489 120.400 -0.001 0.000 2.149 18 D HA -0.077 4.562 4.640 -0.001 0.000 0.198 18 D C 2.206 178.585 176.300 0.132 0.000 0.990 18 D CA 1.505 55.536 54.000 0.051 0.000 0.839 18 D CB -0.435 40.411 40.800 0.077 0.000 0.948 18 D HN 0.431 nan 8.370 nan 0.000 0.460 19 A N 1.211 124.142 122.820 0.186 0.000 1.933 19 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 19 A C 2.056 179.906 177.584 0.443 0.000 1.175 19 A CA 1.314 53.587 52.037 0.394 0.000 0.628 19 A CB -0.364 18.865 19.000 0.383 0.000 0.814 19 A HN 0.180 nan 8.150 nan 0.000 0.444 20 E N -0.227 120.149 120.200 0.293 0.000 2.072 20 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 20 E C 2.090 178.780 176.600 0.150 0.000 0.985 20 E CA 1.268 57.824 56.400 0.260 0.000 0.801 20 E CB -0.367 29.442 29.700 0.181 0.000 0.750 20 E HN 0.417 nan 8.360 nan 0.000 0.452 21 V N 1.993 121.977 119.914 0.116 0.000 2.287 21 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 21 V C 2.459 178.601 176.094 0.080 0.000 1.053 21 V CA 1.517 63.861 62.300 0.072 0.000 1.027 21 V CB -0.516 31.334 31.823 0.046 0.000 0.646 21 V HN 0.226 nan 8.190 nan 0.000 0.447 22 L N -0.453 120.844 121.223 0.123 0.000 2.017 22 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 22 L C 2.756 179.720 176.870 0.157 0.000 1.073 22 L CA 1.719 56.627 54.840 0.113 0.000 0.745 22 L CB -0.621 41.491 42.059 0.088 0.000 0.894 22 L HN 0.269 nan 8.230 nan 0.000 0.432 23 R N 1.096 121.743 120.500 0.245 0.000 2.083 23 R HA -0.165 4.174 4.340 -0.001 0.000 0.237 23 R C 2.108 178.366 176.300 -0.071 0.000 1.137 23 R CA 1.680 57.793 56.100 0.021 0.000 0.951 23 R CB -0.320 29.647 30.300 -0.555 0.000 0.851 23 R HN 0.238 nan 8.270 nan 0.000 0.434 24 K N -0.393 119.985 120.400 -0.036 0.000 2.209 24 K HA -0.003 4.316 4.320 -0.001 0.000 0.204 24 K C 1.823 178.416 176.600 -0.010 0.000 1.048 24 K CA 1.169 57.437 56.287 -0.031 0.000 0.940 24 K CB -0.077 32.420 32.500 -0.005 0.000 0.729 24 K HN 0.270 nan 8.250 nan 0.000 0.451 25 A N 0.465 123.291 122.820 0.011 0.000 2.167 25 A HA -0.001 4.319 4.320 -0.001 0.000 0.214 25 A C 1.790 179.382 177.584 0.013 0.000 1.151 25 A CA 0.984 53.030 52.037 0.015 0.000 0.735 25 A CB -0.165 18.851 19.000 0.026 0.000 0.802 25 A HN 0.188 nan 8.150 nan 0.000 0.467 26 M N -1.728 117.877 119.600 0.009 0.000 2.304 26 M HA 0.181 4.660 4.480 -0.001 0.000 0.281 26 M C 0.573 176.868 176.300 -0.008 0.000 1.014 26 M CA -0.004 55.302 55.300 0.009 0.000 1.054 26 M CB 0.444 33.060 32.600 0.027 0.000 1.551 26 M HN 0.091 nan 8.290 nan 0.000 0.548 27 K N 1.480 121.861 120.400 -0.032 0.000 2.380 27 K HA 0.321 4.641 4.320 -0.001 0.000 0.267 27 K C 0.721 177.304 176.600 -0.028 0.000 0.990 27 K CA 0.988 57.246 56.287 -0.048 0.000 0.946 27 K CB 0.388 32.841 32.500 -0.078 0.000 0.937 27 K HN 0.267 nan 8.250 nan 0.000 0.491 28 G N 1.216 110.000 108.800 -0.026 0.000 2.749 28 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 28 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 28 G C -0.954 173.939 174.900 -0.011 0.000 1.364 28 G CA -0.522 44.568 45.100 -0.017 0.000 0.888 28 G HN 0.465 nan 8.290 nan 0.000 0.566 29 L N 1.791 123.009 121.223 -0.008 0.000 2.426 29 L HA 0.589 4.929 4.340 -0.001 0.000 0.271 29 L C 1.399 178.266 176.870 -0.005 0.000 1.169 29 L CA 1.874 56.711 54.840 -0.006 0.000 0.836 29 L CB 0.281 42.337 42.059 -0.005 0.000 1.112 29 L HN 2.492 nan 8.230 nan 0.000 0.465 30 G N 2.001 110.800 108.800 -0.003 0.000 2.655 30 G HA2 0.071 4.031 3.960 -0.001 0.000 0.680 30 G HA3 0.071 4.031 3.960 -0.001 0.000 0.680 30 G C -0.742 174.160 174.900 0.002 0.000 1.302 30 G CA -0.530 44.568 45.100 -0.002 0.000 0.872 30 G HN 0.724 nan 8.290 nan 0.000 0.540 31 T N 0.183 114.739 114.554 0.003 0.000 3.172 31 T HA 0.456 4.805 4.350 -0.001 0.000 0.320 31 T C -1.293 173.412 174.700 0.008 0.000 1.085 31 T CA -0.358 61.749 62.100 0.012 0.000 1.052 31 T CB 1.915 70.799 68.868 0.027 0.000 1.107 31 T HN 0.787 nan 8.240 nan 0.000 0.458 32 D N 2.209 122.617 120.400 0.013 0.000 2.563 32 D HA 0.240 4.879 4.640 -0.001 0.000 0.222 32 D C 1.020 177.334 176.300 0.022 0.000 1.145 32 D CA -0.409 53.596 54.000 0.008 0.000 1.001 32 D CB 0.618 41.423 40.800 0.008 0.000 1.049 32 D HN 0.437 nan 8.370 nan 0.000 0.515 33 E N 0.742 120.947 120.200 0.009 0.000 2.085 33 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 33 E C 1.411 178.025 176.600 0.024 0.000 0.994 33 E CA 1.007 57.425 56.400 0.030 0.000 0.801 33 E CB 0.073 29.680 29.700 -0.155 0.000 0.743 33 E HN 0.404 nan 8.360 nan 0.000 0.453 34 D N -0.284 120.096 120.400 -0.032 0.000 2.116 34 D HA -0.186 4.454 4.640 -0.001 0.000 0.193 34 D C 2.015 178.328 176.300 0.022 0.000 0.998 34 D CA 1.452 55.441 54.000 -0.018 0.000 0.836 34 D CB -0.194 40.589 40.800 -0.028 0.000 0.951 34 D HN 0.114 nan 8.370 nan 0.000 0.449 35 S N -0.847 114.866 115.700 0.022 0.000 2.382 35 S HA -0.086 4.384 4.470 -0.001 0.000 0.228 35 S C 2.273 176.895 174.600 0.036 0.000 1.027 35 S CA 0.800 59.014 58.200 0.024 0.000 0.991 35 S CB -0.232 62.980 63.200 0.019 0.000 0.823 35 S HN 0.293 nan 8.310 nan 0.000 0.469 36 I N 1.696 122.305 120.570 0.065 0.000 2.163 36 I HA -0.181 3.988 4.170 -0.001 0.000 0.240 36 I C 2.354 178.522 176.117 0.085 0.000 1.081 36 I CA 1.294 62.636 61.300 0.071 0.000 1.353 36 I CB -0.552 37.512 38.000 0.107 0.000 1.054 36 I HN 0.381 nan 8.210 nan 0.000 0.407 37 L N -0.262 121.071 121.223 0.184 0.000 2.046 37 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 37 L C 1.827 178.744 176.870 0.078 0.000 1.077 37 L CA 1.877 56.830 54.840 0.188 0.000 0.747 37 L CB -1.379 40.898 42.059 0.363 0.000 0.896 37 L HN 0.082 nan 8.230 nan 0.000 0.432 38 N N -0.103 118.628 118.700 0.053 0.000 2.309 38 N HA -0.099 4.641 4.740 -0.001 0.000 0.182 38 N C 1.751 177.253 175.510 -0.013 0.000 1.018 38 N CA 1.423 54.484 53.050 0.019 0.000 0.876 38 N CB -0.210 38.285 38.487 0.014 0.000 0.972 38 N HN 0.482 nan 8.380 nan 0.000 0.434 39 L N -0.063 121.148 121.223 -0.021 0.000 2.071 39 L HA 0.082 4.422 4.340 -0.001 0.000 0.201 39 L C 1.636 178.466 176.870 -0.067 0.000 1.076 39 L CA 0.758 55.561 54.840 -0.062 0.000 0.755 39 L CB -0.121 41.911 42.059 -0.045 0.000 0.915 39 L HN 0.113 nan 8.230 nan 0.000 0.445 40 L N -0.241 120.954 121.223 -0.046 0.000 2.131 40 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 40 L C 2.421 179.255 176.870 -0.061 0.000 1.092 40 L CA 1.697 56.500 54.840 -0.062 0.000 0.759 40 L CB -0.939 41.073 42.059 -0.078 0.000 0.903 40 L HN 0.507 nan 8.230 nan 0.000 0.435 41 T N -3.809 110.722 114.554 -0.039 0.000 3.148 41 T HA 0.166 4.516 4.350 -0.001 0.000 0.253 41 T C 1.249 175.938 174.700 -0.018 0.000 1.134 41 T CA 0.554 62.636 62.100 -0.029 0.000 1.051 41 T CB 0.198 69.061 68.868 -0.007 0.000 0.959 41 T HN 0.264 nan 8.240 nan 0.000 0.525 42 A N 0.831 123.631 122.820 -0.033 0.000 2.503 42 A HA 0.475 4.794 4.320 -0.001 0.000 0.263 42 A C 0.621 178.190 177.584 -0.024 0.000 1.258 42 A CA -0.655 51.373 52.037 -0.015 0.000 0.936 42 A CB 0.224 19.195 19.000 -0.048 0.000 1.070 42 A HN 0.226 nan 8.150 nan 0.000 0.522 43 R N 0.506 120.974 120.500 -0.052 0.000 2.740 43 R HA 0.466 4.805 4.340 -0.001 0.000 0.282 43 R C 0.017 176.268 176.300 -0.082 0.000 0.969 43 R CA -0.114 55.942 56.100 -0.073 0.000 0.918 43 R CB 1.622 31.856 30.300 -0.110 0.000 1.175 43 R HN 0.386 nan 8.270 nan 0.000 0.464 44 S N 0.513 116.147 115.700 -0.109 0.000 2.608 44 S HA 0.034 4.503 4.470 -0.001 0.000 0.261 44 S C 1.088 175.614 174.600 -0.123 0.000 1.314 44 S CA -0.480 57.660 58.200 -0.100 0.000 0.992 44 S CB 0.973 64.113 63.200 -0.099 0.000 0.935 44 S HN 0.681 nan 8.310 nan 0.000 0.564 45 N N 1.027 119.668 118.700 -0.098 0.000 2.166 45 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 45 N C 1.816 177.268 175.510 -0.097 0.000 1.019 45 N CA 1.531 54.523 53.050 -0.097 0.000 0.856 45 N CB -0.750 37.688 38.487 -0.081 0.000 0.993 45 N HN 0.795 nan 8.380 nan 0.000 0.426 46 A N 0.876 123.637 122.820 -0.098 0.000 1.930 46 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 46 A C 2.173 179.676 177.584 -0.135 0.000 1.175 46 A CA 1.100 53.083 52.037 -0.090 0.000 0.627 46 A CB -0.454 18.500 19.000 -0.076 0.000 0.815 46 A HN 0.485 nan 8.150 nan 0.000 0.443 47 Q N -0.659 118.983 119.800 -0.265 0.000 2.123 47 Q HA -0.109 4.230 4.340 -0.001 0.000 0.199 47 Q C 2.262 178.153 176.000 -0.183 0.000 0.966 47 Q CA 1.163 56.661 55.803 -0.510 0.000 0.845 47 Q CB -0.163 27.994 28.738 -0.967 0.000 0.907 47 Q HN 0.624 nan 8.270 nan 0.000 0.439 48 R N 0.408 120.834 120.500 -0.124 0.000 2.096 48 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 48 R C 2.216 178.511 176.300 -0.009 0.000 1.127 48 R CA 1.006 57.077 56.100 -0.049 0.000 0.968 48 R CB -0.082 30.169 30.300 -0.083 0.000 0.861 48 R HN 0.276 nan 8.270 nan 0.000 0.440 49 Q N 0.756 120.544 119.800 -0.019 0.000 2.119 49 Q HA -0.149 4.191 4.340 -0.001 0.000 0.201 49 Q C 1.974 178.009 176.000 0.059 0.000 0.972 49 Q CA 1.416 57.223 55.803 0.007 0.000 0.847 49 Q CB -0.124 28.611 28.738 -0.005 0.000 0.903 49 Q HN 0.522 nan 8.270 nan 0.000 0.433 50 Q N -0.062 119.800 119.800 0.105 0.000 2.172 50 Q HA -0.009 4.331 4.340 -0.001 0.000 0.200 50 Q C 2.202 178.334 176.000 0.219 0.000 0.964 50 Q CA 0.632 56.549 55.803 0.190 0.000 0.855 50 Q CB 0.036 28.976 28.738 0.337 0.000 0.918 50 Q HN 0.380 nan 8.270 nan 0.000 0.444 51 I N 0.541 121.261 120.570 0.250 0.000 2.252 51 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 51 I C 2.422 178.640 176.117 0.167 0.000 1.102 51 I CA 0.904 62.333 61.300 0.216 0.000 1.385 51 I CB -0.406 37.709 38.000 0.192 0.000 1.064 51 I HN 0.132 nan 8.210 nan 0.000 0.414 52 A N 0.570 123.450 122.820 0.100 0.000 1.940 52 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 52 A C 2.193 179.865 177.584 0.145 0.000 1.176 52 A CA 1.781 53.867 52.037 0.080 0.000 0.631 52 A CB -0.570 18.441 19.000 0.017 0.000 0.814 52 A HN 0.469 nan 8.150 nan 0.000 0.446 53 E N -0.656 119.613 120.200 0.115 0.000 2.106 53 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 53 E C 1.941 178.598 176.600 0.094 0.000 0.984 53 E CA 0.952 57.409 56.400 0.096 0.000 0.806 53 E CB -0.081 29.662 29.700 0.071 0.000 0.750 53 E HN 0.503 nan 8.360 nan 0.000 0.458 54 E N 0.362 120.626 120.200 0.107 0.000 2.107 54 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 54 E C 1.773 178.411 176.600 0.063 0.000 0.982 54 E CA 0.544 56.977 56.400 0.054 0.000 0.809 54 E CB -0.275 29.453 29.700 0.046 0.000 0.756 54 E HN 0.210 nan 8.360 nan 0.000 0.459 55 F N 2.128 122.101 119.950 0.039 0.000 2.095 55 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 55 F C 2.449 178.314 175.800 0.108 0.000 1.104 55 F CA 1.913 60.000 58.000 0.144 0.000 1.232 55 F CB 0.036 39.142 39.000 0.177 0.000 0.987 55 F HN -0.086 nan 8.300 nan 0.000 0.475 56 K N -0.825 119.733 120.400 0.264 0.000 2.148 56 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 56 K C 1.920 178.514 176.600 -0.011 0.000 1.050 56 K CA 1.768 58.139 56.287 0.140 0.000 0.942 56 K CB -0.262 32.325 32.500 0.144 0.000 0.724 56 K HN 0.224 nan 8.250 nan 0.000 0.446 57 T N 1.543 116.066 114.554 -0.052 0.000 2.777 57 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 57 T C 1.719 176.279 174.700 -0.233 0.000 1.040 57 T CA 1.187 63.222 62.100 -0.108 0.000 1.141 57 T CB -0.054 68.762 68.868 -0.088 0.000 0.868 57 T HN 0.143 nan 8.240 nan 0.000 0.444 58 L N -0.570 120.391 121.223 -0.437 0.000 2.044 58 L HA 0.057 4.396 4.340 -0.001 0.000 0.205 58 L C 1.751 178.098 176.870 -0.872 0.000 1.075 58 L CA 1.371 55.728 54.840 -0.805 0.000 0.747 58 L CB -0.300 40.931 42.059 -1.380 0.000 0.903 58 L HN 0.271 nan 8.230 nan 0.000 0.435 59 F N -1.084 118.719 119.950 -0.245 0.000 2.706 59 F HA 0.370 4.897 4.527 -0.001 0.000 0.308 59 F C 1.651 177.360 175.800 -0.153 0.000 1.095 59 F CA 0.126 57.976 58.000 -0.250 0.000 1.244 59 F CB -0.326 38.399 39.000 -0.458 0.000 1.063 59 F HN 0.077 nan 8.300 nan 0.000 0.582 60 G N 1.468 110.271 108.800 0.004 0.000 2.179 60 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.257 60 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.257 60 G C 0.249 175.198 174.900 0.081 0.000 1.010 60 G CA -0.031 45.089 45.100 0.034 0.000 0.736 60 G HN 0.404 nan 8.290 nan 0.000 0.513 61 R N -0.188 120.391 120.500 0.131 0.000 2.740 61 R HA 0.441 4.781 4.340 -0.001 0.000 0.282 61 R C -1.038 175.468 176.300 0.344 0.000 0.969 61 R CA -0.977 55.246 56.100 0.205 0.000 0.918 61 R CB 1.457 31.886 30.300 0.215 0.000 1.175 61 R HN 0.182 nan 8.270 nan 0.000 0.464 62 D N 3.025 123.575 120.400 0.250 0.000 2.325 62 D HA -0.012 4.627 4.640 -0.001 0.000 0.251 62 D C 0.904 177.293 176.300 0.148 0.000 1.196 62 D CA -0.220 53.897 54.000 0.195 0.000 0.866 62 D CB 1.317 42.175 40.800 0.098 0.000 1.101 62 D HN 0.308 nan 8.370 nan 0.000 0.476 63 L N 5.507 126.744 121.223 0.024 0.000 2.013 63 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 63 L C 2.001 178.709 176.870 -0.271 0.000 1.073 63 L CA 1.765 56.313 54.840 -0.486 0.000 0.753 63 L CB -0.496 41.160 42.059 -0.673 0.000 0.890 63 L HN 0.405 nan 8.230 nan 0.000 0.432 64 V N 0.208 120.036 119.914 -0.144 0.000 2.343 64 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 64 V C 2.263 178.315 176.094 -0.071 0.000 1.051 64 V CA 2.293 64.527 62.300 -0.110 0.000 1.036 64 V CB -0.966 30.810 31.823 -0.077 0.000 0.654 64 V HN 0.580 nan 8.190 nan 0.000 0.451 65 N N -0.025 118.657 118.700 -0.029 0.000 2.188 65 N HA -0.180 4.560 4.740 -0.001 0.000 0.184 65 N C 1.445 176.952 175.510 -0.004 0.000 1.018 65 N CA 1.302 54.349 53.050 -0.005 0.000 0.858 65 N CB -0.164 38.336 38.487 0.022 0.000 0.989 65 N HN 0.466 nan 8.380 nan 0.000 0.426 66 D N 1.081 121.480 120.400 -0.001 0.000 2.117 66 D HA -0.078 4.561 4.640 -0.001 0.000 0.197 66 D C 1.961 178.246 176.300 -0.025 0.000 0.987 66 D CA 1.017 55.024 54.000 0.012 0.000 0.829 66 D CB -0.059 40.780 40.800 0.064 0.000 0.961 66 D HN 0.278 nan 8.370 nan 0.000 0.460 67 M N 0.013 119.569 119.600 -0.074 0.000 2.254 67 M HA -0.072 4.407 4.480 -0.001 0.000 0.265 67 M C 1.896 178.167 176.300 -0.049 0.000 1.066 67 M CA 0.979 56.235 55.300 -0.074 0.000 1.123 67 M CB -0.078 32.446 32.600 -0.126 0.000 1.388 67 M HN -0.101 nan 8.290 nan 0.000 0.425 68 K N -0.198 120.174 120.400 -0.046 0.000 2.283 68 K HA -0.048 4.271 4.320 -0.001 0.000 0.202 68 K C 1.986 178.578 176.600 -0.014 0.000 1.048 68 K CA 1.130 57.398 56.287 -0.032 0.000 0.948 68 K CB 0.007 32.492 32.500 -0.025 0.000 0.742 68 K HN 0.211 nan 8.250 nan 0.000 0.458 69 S N 0.810 116.506 115.700 -0.007 0.000 2.388 69 S HA -0.025 4.444 4.470 -0.001 0.000 0.223 69 S C 1.589 176.193 174.600 0.007 0.000 1.034 69 S CA 0.688 58.889 58.200 0.003 0.000 0.963 69 S CB 0.107 63.312 63.200 0.009 0.000 0.827 69 S HN 0.267 nan 8.310 nan 0.000 0.481 70 E N 0.917 121.123 120.200 0.009 0.000 2.112 70 E HA 0.113 4.462 4.350 -0.001 0.000 0.190 70 E C 0.489 177.113 176.600 0.040 0.000 0.979 70 E CA 0.362 56.774 56.400 0.021 0.000 0.814 70 E CB -0.062 29.651 29.700 0.022 0.000 0.762 70 E HN 0.432 nan 8.360 nan 0.000 0.460 71 L N 0.416 121.665 121.223 0.042 0.000 2.399 71 L HA 0.334 4.674 4.340 -0.001 0.000 0.265 71 L C 0.526 177.431 176.870 0.058 0.000 1.089 71 L CA -0.210 54.682 54.840 0.087 0.000 0.802 71 L CB 1.464 43.564 42.059 0.068 0.000 1.180 71 L HN -0.116 nan 8.230 nan 0.000 0.454 72 T N -0.162 114.446 114.554 0.090 0.000 2.864 72 T HA 0.653 5.003 4.350 -0.001 0.000 0.299 72 T C -0.059 174.669 174.700 0.047 0.000 1.166 72 T CA 0.483 62.609 62.100 0.043 0.000 1.007 72 T CB 1.548 70.431 68.868 0.025 0.000 1.219 72 T HN 1.073 nan 8.240 nan 0.000 0.506 73 G N 2.818 111.614 108.800 -0.006 0.000 2.569 73 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.259 73 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.259 73 G C 0.671 175.520 174.900 -0.086 0.000 1.263 73 G CA 0.732 45.804 45.100 -0.046 0.000 0.928 73 G HN 0.922 nan 8.290 nan 0.000 0.572 74 K N -0.829 119.455 120.400 -0.194 0.000 2.057 74 K HA 0.033 4.352 4.320 -0.001 0.000 0.207 74 K C 2.357 178.884 176.600 -0.122 0.000 1.049 74 K CA 1.734 57.786 56.287 -0.392 0.000 0.931 74 K CB -0.148 31.679 32.500 -1.122 0.000 0.714 74 K HN 0.330 nan 8.250 nan 0.000 0.440 75 F N 2.880 122.779 119.950 -0.086 0.000 2.126 75 F HA -0.237 4.290 4.527 -0.001 0.000 0.299 75 F C 2.378 178.198 175.800 0.033 0.000 1.096 75 F CA 1.569 59.623 58.000 0.091 0.000 1.255 75 F CB -0.120 38.920 39.000 0.067 0.000 0.997 75 F HN 0.073 nan 8.300 nan 0.000 0.479 76 E N 0.613 120.793 120.200 -0.033 0.000 2.051 76 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 76 E C 2.188 178.702 176.600 -0.143 0.000 0.991 76 E CA 1.400 57.723 56.400 -0.129 0.000 0.799 76 E CB -0.135 29.541 29.700 -0.040 0.000 0.748 76 E HN 0.461 nan 8.360 nan 0.000 0.449 77 K N 0.314 120.659 120.400 -0.093 0.000 2.097 77 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 77 K C 2.266 178.839 176.600 -0.045 0.000 1.049 77 K CA 1.004 57.251 56.287 -0.066 0.000 0.933 77 K CB -0.203 32.254 32.500 -0.071 0.000 0.717 77 K HN 0.093 nan 8.250 nan 0.000 0.442 78 L N 1.276 122.479 121.223 -0.032 0.000 2.056 78 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 78 L C 1.856 178.628 176.870 -0.164 0.000 1.078 78 L CA 1.492 56.320 54.840 -0.020 0.000 0.749 78 L CB -0.227 41.892 42.059 0.100 0.000 0.901 78 L HN 0.078 nan 8.230 nan 0.000 0.433 79 I N -0.998 119.390 120.570 -0.304 0.000 2.315 79 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 79 I C 2.515 178.496 176.117 -0.227 0.000 1.117 79 I CA 1.028 62.127 61.300 -0.335 0.000 1.404 79 I CB -1.198 36.515 38.000 -0.478 0.000 1.071 79 I HN 0.104 nan 8.210 nan 0.000 0.419 80 V N 1.323 121.128 119.914 -0.182 0.000 2.427 80 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 80 V C 2.755 178.752 176.094 -0.162 0.000 1.051 80 V CA 1.599 63.811 62.300 -0.146 0.000 1.048 80 V CB -1.007 30.759 31.823 -0.095 0.000 0.666 80 V HN 0.432 nan 8.190 nan 0.000 0.456 81 A N -0.540 122.196 122.820 -0.139 0.000 1.968 81 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 81 A C 2.070 179.431 177.584 -0.372 0.000 1.169 81 A CA 1.289 53.209 52.037 -0.195 0.000 0.638 81 A CB -0.406 18.568 19.000 -0.044 0.000 0.812 81 A HN 0.427 nan 8.150 nan 0.000 0.446 82 L N -1.041 120.022 121.223 -0.267 0.000 2.291 82 L HA 0.027 4.367 4.340 -0.001 0.000 0.214 82 L C 1.982 178.722 176.870 -0.218 0.000 1.120 82 L CA 1.311 56.002 54.840 -0.248 0.000 0.799 82 L CB -0.276 41.667 42.059 -0.194 0.000 0.925 82 L HN 0.269 nan 8.230 nan 0.000 0.446 83 M N -1.334 118.145 119.600 -0.202 0.000 2.502 83 M HA 0.079 4.558 4.480 -0.001 0.000 0.243 83 M C 0.643 176.850 176.300 -0.156 0.000 1.130 83 M CA 0.131 55.333 55.300 -0.163 0.000 1.055 83 M CB -0.556 31.954 32.600 -0.151 0.000 1.457 83 M HN -0.070 nan 8.290 nan 0.000 0.488 84 K N 2.089 122.369 120.400 -0.201 0.000 2.379 84 K HA 0.168 4.488 4.320 -0.001 0.000 0.284 84 K C -2.374 174.163 176.600 -0.104 0.000 1.044 84 K CA -1.518 54.668 56.287 -0.167 0.000 0.974 84 K CB 0.354 32.737 32.500 -0.195 0.000 0.962 84 K HN -0.087 nan 8.250 nan 0.000 0.474 85 P HA -0.016 nan 4.420 nan 0.000 0.262 85 P C 0.023 177.335 177.300 0.020 0.000 1.182 85 P CA 0.269 63.357 63.100 -0.021 0.000 0.761 85 P CB 0.817 32.513 31.700 -0.006 0.000 0.795 86 S N 3.385 119.090 115.700 0.008 0.000 2.380 86 S HA -0.256 4.214 4.470 -0.001 0.000 0.229 86 S C 1.618 176.277 174.600 0.097 0.000 1.043 86 S CA 1.766 59.995 58.200 0.048 0.000 1.038 86 S CB -0.548 62.665 63.200 0.022 0.000 0.872 86 S HN 0.605 nan 8.310 nan 0.000 0.456 87 R N 0.949 121.491 120.500 0.069 0.000 2.285 87 R HA 0.103 4.442 4.340 -0.001 0.000 0.213 87 R C 1.433 177.793 176.300 0.100 0.000 1.068 87 R CA 1.051 57.197 56.100 0.076 0.000 1.004 87 R CB -0.370 29.959 30.300 0.048 0.000 0.873 87 R HN 0.361 nan 8.270 nan 0.000 0.467 88 L N -1.394 119.900 121.223 0.119 0.000 2.701 88 L HA 0.183 4.523 4.340 -0.001 0.000 0.238 88 L C 1.654 178.675 176.870 0.252 0.000 1.106 88 L CA -0.258 54.670 54.840 0.148 0.000 0.898 88 L CB -0.190 41.922 42.059 0.089 0.000 1.188 88 L HN -0.010 nan 8.230 nan 0.000 0.508 89 Y N 1.999 122.362 120.300 0.104 0.000 2.097 89 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 89 Y C 2.149 178.197 175.900 0.247 0.000 1.152 89 Y CA 1.854 60.043 58.100 0.149 0.000 1.136 89 Y CB -0.092 38.415 38.460 0.080 0.000 0.975 89 Y HN 0.194 nan 8.280 nan 0.000 0.498 90 D N -0.365 120.105 120.400 0.117 0.000 2.144 90 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 90 D C 2.245 178.593 176.300 0.080 0.000 0.984 90 D CA 1.414 55.429 54.000 0.025 0.000 0.834 90 D CB -0.546 40.304 40.800 0.084 0.000 0.955 90 D HN 0.450 nan 8.370 nan 0.000 0.465 91 A N -0.141 122.791 122.820 0.187 0.000 1.930 91 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 91 A C 2.151 179.915 177.584 0.300 0.000 1.175 91 A CA 1.080 53.302 52.037 0.309 0.000 0.627 91 A CB -0.925 18.291 19.000 0.359 0.000 0.815 91 A HN 0.344 nan 8.150 nan 0.000 0.443 92 Y N 0.808 121.187 120.300 0.132 0.000 2.089 92 Y HA -0.219 4.330 4.550 -0.001 0.000 0.282 92 Y C 2.385 178.212 175.900 -0.123 0.000 1.139 92 Y CA 2.248 60.399 58.100 0.085 0.000 1.123 92 Y CB -0.168 38.442 38.460 0.249 0.000 0.980 92 Y HN 0.299 nan 8.280 nan 0.000 0.493 93 E N 0.636 120.857 120.200 0.035 0.000 2.049 93 E HA -0.237 4.113 4.350 -0.001 0.000 0.198 93 E C 2.357 178.892 176.600 -0.109 0.000 1.007 93 E CA 1.794 58.172 56.400 -0.037 0.000 0.809 93 E CB -0.726 28.884 29.700 -0.151 0.000 0.749 93 E HN 0.579 nan 8.360 nan 0.000 0.450 94 L N 0.705 121.883 121.223 -0.074 0.000 2.079 94 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 94 L C 2.561 179.371 176.870 -0.100 0.000 1.081 94 L CA 1.281 56.089 54.840 -0.054 0.000 0.752 94 L CB -0.443 41.612 42.059 -0.006 0.000 0.896 94 L HN 0.069 nan 8.230 nan 0.000 0.433 95 K N -0.414 119.850 120.400 -0.227 0.000 2.057 95 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 95 K C 2.115 178.405 176.600 -0.517 0.000 1.049 95 K CA 1.525 57.524 56.287 -0.481 0.000 0.931 95 K CB -0.207 31.591 32.500 -1.169 0.000 0.714 95 K HN 0.357 nan 8.250 nan 0.000 0.440 96 H N -0.818 118.086 119.070 -0.277 0.000 2.524 96 H HA 0.147 4.703 4.556 -0.001 0.000 0.282 96 H C 1.484 176.748 175.328 -0.106 0.000 1.016 96 H CA 1.108 57.022 56.048 -0.223 0.000 1.270 96 H CB -0.022 29.571 29.762 -0.282 0.000 1.394 96 H HN 0.335 nan 8.280 nan 0.000 0.568 97 A N 0.519 123.327 122.820 -0.020 0.000 2.178 97 A HA 0.131 4.451 4.320 -0.001 0.000 0.211 97 A C 2.150 179.725 177.584 -0.015 0.000 1.157 97 A CA 0.254 52.291 52.037 0.000 0.000 0.780 97 A CB -0.146 18.846 19.000 -0.012 0.000 0.828 97 A HN 0.267 nan 8.150 nan 0.000 0.476 98 L N -1.307 119.889 121.223 -0.045 0.000 2.701 98 L HA 0.170 4.510 4.340 -0.001 0.000 0.238 98 L C 0.228 177.073 176.870 -0.041 0.000 1.106 98 L CA -0.035 54.782 54.840 -0.037 0.000 0.898 98 L CB 0.164 42.198 42.059 -0.040 0.000 1.188 98 L HN 0.029 nan 8.230 nan 0.000 0.508 99 K N 1.852 122.217 120.400 -0.059 0.000 2.276 99 K HA 0.472 4.792 4.320 -0.001 0.000 0.283 99 K C 0.425 177.012 176.600 -0.023 0.000 1.044 99 K CA 0.530 56.786 56.287 -0.052 0.000 0.944 99 K CB 1.229 33.683 32.500 -0.077 0.000 1.012 99 K HN 0.149 nan 8.250 nan 0.000 0.472 100 G N 1.483 110.271 108.800 -0.019 0.000 2.757 100 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.638 100 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.638 100 G C -0.566 174.329 174.900 -0.009 0.000 1.344 100 G CA -0.527 44.566 45.100 -0.011 0.000 0.855 100 G HN 0.747 nan 8.290 nan 0.000 0.537 101 A N -0.153 122.663 122.820 -0.007 0.000 2.488 101 A HA 0.801 5.120 4.320 -0.001 0.000 0.249 101 A C 1.518 179.100 177.584 -0.004 0.000 1.083 101 A CA 1.787 53.821 52.037 -0.006 0.000 0.768 101 A CB -0.094 18.903 19.000 -0.006 0.000 1.017 101 A HN 2.912 nan 8.150 nan 0.000 0.496 102 G N 1.595 110.392 108.800 -0.004 0.000 3.225 102 G HA2 0.219 4.178 3.960 -0.001 0.000 0.686 102 G HA3 0.219 4.178 3.960 -0.001 0.000 0.686 102 G C -0.494 174.407 174.900 0.001 0.000 1.105 102 G CA -0.306 44.793 45.100 -0.002 0.000 0.831 102 G HN 1.196 nan 8.290 nan 0.000 0.578 103 T N 2.405 116.962 114.554 0.004 0.000 2.807 103 T HA 0.489 4.838 4.350 -0.001 0.000 0.279 103 T C -0.407 174.301 174.700 0.014 0.000 0.993 103 T CA -0.510 61.597 62.100 0.011 0.000 0.970 103 T CB 1.847 70.728 68.868 0.022 0.000 0.950 103 T HN 0.551 nan 8.240 nan 0.000 0.441 104 D N 2.542 122.952 120.400 0.017 0.000 2.494 104 D HA 0.165 4.804 4.640 -0.001 0.000 0.217 104 D C 0.798 177.114 176.300 0.027 0.000 1.153 104 D CA -0.171 53.839 54.000 0.017 0.000 0.954 104 D CB 0.844 41.654 40.800 0.018 0.000 1.034 104 D HN 0.486 nan 8.370 nan 0.000 0.518 105 E N 1.742 121.959 120.200 0.028 0.000 2.153 105 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 105 E C 1.952 178.597 176.600 0.074 0.000 0.988 105 E CA 1.098 57.540 56.400 0.069 0.000 0.811 105 E CB 0.073 29.745 29.700 -0.047 0.000 0.746 105 E HN 0.550 nan 8.360 nan 0.000 0.466 106 K N 0.424 120.840 120.400 0.027 0.000 2.209 106 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 106 K C 1.808 178.432 176.600 0.040 0.000 1.048 106 K CA 1.365 57.673 56.287 0.034 0.000 0.940 106 K CB -0.134 32.372 32.500 0.009 0.000 0.729 106 K HN -0.004 nan 8.250 nan 0.000 0.451 107 V N 1.957 121.879 119.914 0.013 0.000 2.346 107 V HA -0.152 3.968 4.120 -0.001 0.000 0.244 107 V C 2.395 178.503 176.094 0.023 0.000 1.037 107 V CA 1.170 63.463 62.300 -0.012 0.000 1.029 107 V CB -0.485 31.304 31.823 -0.057 0.000 0.663 107 V HN 0.242 nan 8.190 nan 0.000 0.454 108 L N -0.009 121.240 121.223 0.043 0.000 2.012 108 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 108 L C 2.673 179.577 176.870 0.056 0.000 1.073 108 L CA 2.137 56.999 54.840 0.038 0.000 0.748 108 L CB -1.106 40.990 42.059 0.061 0.000 0.891 108 L HN 0.356 nan 8.230 nan 0.000 0.431 109 T N -1.082 113.549 114.554 0.129 0.000 2.708 109 T HA -0.246 4.104 4.350 -0.001 0.000 0.266 109 T C 1.781 176.558 174.700 0.128 0.000 1.037 109 T CA 1.593 63.777 62.100 0.141 0.000 1.146 109 T CB -0.177 68.813 68.868 0.203 0.000 0.865 109 T HN 0.387 nan 8.240 nan 0.000 0.435 110 E N 0.485 120.781 120.200 0.160 0.000 2.058 110 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 110 E C 2.158 178.876 176.600 0.197 0.000 0.997 110 E CA 1.235 57.778 56.400 0.239 0.000 0.801 110 E CB -0.200 29.589 29.700 0.149 0.000 0.746 110 E HN 0.500 nan 8.360 nan 0.000 0.450 111 I N 0.577 121.208 120.570 0.102 0.000 2.193 111 I HA -0.223 3.946 4.170 -0.001 0.000 0.240 111 I C 2.447 178.596 176.117 0.053 0.000 1.084 111 I CA 0.786 62.132 61.300 0.075 0.000 1.365 111 I CB -0.188 37.832 38.000 0.033 0.000 1.064 111 I HN 0.153 nan 8.210 nan 0.000 0.410 112 I N 0.938 121.520 120.570 0.020 0.000 2.567 112 I HA -0.239 3.931 4.170 -0.001 0.000 0.257 112 I C 2.598 178.708 176.117 -0.012 0.000 1.184 112 I CA 1.110 62.404 61.300 -0.010 0.000 1.451 112 I CB -0.396 37.574 38.000 -0.049 0.000 1.089 112 I HN 0.197 nan 8.210 nan 0.000 0.441 113 A N 0.377 123.193 122.820 -0.007 0.000 1.943 113 A HA -0.086 4.234 4.320 -0.001 0.000 0.213 113 A C 2.366 179.923 177.584 -0.046 0.000 1.181 113 A CA 1.277 53.281 52.037 -0.055 0.000 0.653 113 A CB -0.407 18.515 19.000 -0.130 0.000 0.833 113 A HN 0.451 nan 8.150 nan 0.000 0.451 114 S N -1.154 114.567 115.700 0.034 0.000 2.548 114 S HA 0.244 4.713 4.470 -0.001 0.000 0.215 114 S C 0.708 175.363 174.600 0.091 0.000 0.976 114 S CA -0.288 57.972 58.200 0.100 0.000 0.908 114 S CB -0.020 63.350 63.200 0.285 0.000 0.781 114 S HN 0.279 nan 8.310 nan 0.000 0.519 115 R N 3.368 123.907 120.500 0.065 0.000 2.349 115 R HA 0.464 4.803 4.340 -0.001 0.000 0.299 115 R C 0.568 176.892 176.300 0.039 0.000 1.027 115 R CA -0.099 56.035 56.100 0.058 0.000 0.958 115 R CB 0.791 31.122 30.300 0.052 0.000 1.047 115 R HN 0.461 nan 8.270 nan 0.000 0.468 116 T N 0.161 114.740 114.554 0.041 0.000 2.766 116 T HA 0.183 4.533 4.350 -0.001 0.000 0.295 116 T C -1.661 173.053 174.700 0.022 0.000 1.024 116 T CA -1.380 60.738 62.100 0.031 0.000 1.018 116 T CB 0.727 69.615 68.868 0.034 0.000 1.002 116 T HN 0.287 nan 8.240 nan 0.000 0.532 117 P HA -0.064 nan 4.420 nan 0.000 0.216 117 P C 1.282 178.590 177.300 0.013 0.000 1.150 117 P CA 1.013 64.118 63.100 0.009 0.000 0.837 117 P CB 0.026 31.729 31.700 0.005 0.000 0.786 118 E N -0.032 120.179 120.200 0.018 0.000 2.051 118 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 118 E C 1.933 178.549 176.600 0.027 0.000 0.991 118 E CA 1.336 57.748 56.400 0.021 0.000 0.799 118 E CB -0.899 28.815 29.700 0.023 0.000 0.748 118 E HN 0.426 nan 8.360 nan 0.000 0.449 119 E N 0.398 120.618 120.200 0.033 0.000 2.077 119 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 119 E C 2.169 178.791 176.600 0.038 0.000 0.989 119 E CA 0.816 57.242 56.400 0.042 0.000 0.800 119 E CB -0.207 29.523 29.700 0.051 0.000 0.746 119 E HN 0.204 nan 8.360 nan 0.000 0.452 120 L N 0.658 121.896 121.223 0.026 0.000 2.079 120 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 120 L C 2.609 179.488 176.870 0.015 0.000 1.081 120 L CA 1.195 56.044 54.840 0.015 0.000 0.752 120 L CB -0.419 41.640 42.059 -0.000 0.000 0.896 120 L HN 0.095 nan 8.230 nan 0.000 0.433 121 R N -0.100 120.410 120.500 0.016 0.000 2.081 121 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 121 R C 2.453 178.770 176.300 0.029 0.000 1.131 121 R CA 1.350 57.461 56.100 0.017 0.000 0.960 121 R CB -0.463 29.846 30.300 0.015 0.000 0.856 121 R HN 0.357 nan 8.270 nan 0.000 0.436 122 A N 1.314 124.156 122.820 0.036 0.000 1.902 122 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 122 A C 2.160 179.781 177.584 0.062 0.000 1.181 122 A CA 1.199 53.263 52.037 0.046 0.000 0.623 122 A CB -0.477 18.551 19.000 0.047 0.000 0.818 122 A HN 0.174 nan 8.150 nan 0.000 0.443 123 I N -0.573 120.037 120.570 0.065 0.000 2.226 123 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 123 I C 2.465 178.647 176.117 0.108 0.000 1.100 123 I CA 1.703 63.057 61.300 0.090 0.000 1.374 123 I CB -0.304 37.738 38.000 0.071 0.000 1.057 123 I HN 0.291 nan 8.210 nan 0.000 0.413 124 K N 0.436 120.872 120.400 0.061 0.000 2.057 124 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 124 K C 2.182 178.846 176.600 0.107 0.000 1.049 124 K CA 1.429 57.749 56.287 0.055 0.000 0.931 124 K CB -0.154 32.351 32.500 0.009 0.000 0.714 124 K HN 0.401 nan 8.250 nan 0.000 0.440 125 Q N 0.081 119.929 119.800 0.082 0.000 2.016 125 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 125 Q C 2.293 178.345 176.000 0.088 0.000 0.978 125 Q CA 1.427 57.274 55.803 0.074 0.000 0.833 125 Q CB -0.220 28.547 28.738 0.048 0.000 0.895 125 Q HN 0.345 nan 8.270 nan 0.000 0.427 126 A N 0.551 123.426 122.820 0.093 0.000 1.883 126 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 126 A C 1.965 179.604 177.584 0.092 0.000 1.186 126 A CA 1.613 53.695 52.037 0.074 0.000 0.624 126 A CB -1.060 17.992 19.000 0.086 0.000 0.822 126 A HN 0.513 nan 8.150 nan 0.000 0.444 127 Y N 0.469 120.806 120.300 0.063 0.000 2.128 127 Y HA -0.253 4.297 4.550 -0.001 0.000 0.284 127 Y C 2.390 178.362 175.900 0.119 0.000 1.154 127 Y CA 2.416 60.605 58.100 0.149 0.000 1.149 127 Y CB -0.319 38.230 38.460 0.148 0.000 0.976 127 Y HN 0.535 nan 8.280 nan 0.000 0.505 128 E N -0.099 120.287 120.200 0.311 0.000 2.077 128 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 128 E C 1.940 178.566 176.600 0.044 0.000 0.989 128 E CA 1.563 58.080 56.400 0.196 0.000 0.800 128 E CB -0.125 29.667 29.700 0.153 0.000 0.746 128 E HN 0.673 nan 8.360 nan 0.000 0.452 129 E N -0.196 120.005 120.200 0.002 0.000 2.208 129 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 129 E C 1.817 178.332 176.600 -0.141 0.000 0.988 129 E CA 0.821 57.192 56.400 -0.048 0.000 0.828 129 E CB 0.120 29.800 29.700 -0.033 0.000 0.763 129 E HN 0.127 nan 8.360 nan 0.000 0.478 130 E N -0.479 119.554 120.200 -0.279 0.000 2.140 130 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 130 E C 0.559 176.731 176.600 -0.712 0.000 0.973 130 E CA 0.861 56.924 56.400 -0.562 0.000 0.829 130 E CB 0.218 29.403 29.700 -0.858 0.000 0.781 130 E HN 0.263 nan 8.360 nan 0.000 0.466 131 Y N -1.343 118.823 120.300 -0.223 0.000 2.481 131 Y HA 0.376 4.926 4.550 -0.001 0.000 0.247 131 Y C 1.202 177.024 175.900 -0.131 0.000 1.151 131 Y CA 0.024 57.978 58.100 -0.244 0.000 1.238 131 Y CB 0.778 38.929 38.460 -0.513 0.000 1.179 131 Y HN 0.067 nan 8.280 nan 0.000 0.524 132 G N 1.787 110.594 108.800 0.012 0.000 2.341 132 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.292 132 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.292 132 G C -0.078 174.870 174.900 0.081 0.000 1.021 132 G CA 0.719 45.843 45.100 0.040 0.000 0.905 132 G HN 0.508 nan 8.290 nan 0.000 0.508 133 S N -1.336 114.448 115.700 0.140 0.000 2.533 133 S HA 0.577 5.046 4.470 -0.001 0.000 0.271 133 S C -0.641 174.150 174.600 0.318 0.000 1.143 133 S CA -0.853 57.463 58.200 0.193 0.000 0.891 133 S CB 1.969 65.286 63.200 0.195 0.000 1.105 133 S HN 0.484 nan 8.310 nan 0.000 0.468 134 N N 1.500 120.315 118.700 0.192 0.000 2.442 134 N HA 0.062 4.802 4.740 -0.001 0.000 0.265 134 N C 0.872 176.390 175.510 0.015 0.000 1.138 134 N CA -0.423 52.699 53.050 0.120 0.000 0.956 134 N CB 1.044 39.559 38.487 0.047 0.000 1.067 134 N HN 0.726 nan 8.380 nan 0.000 0.474 135 L N 5.003 126.100 121.223 -0.210 0.000 2.012 135 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 135 L C 2.200 178.875 176.870 -0.326 0.000 1.073 135 L CA 1.927 56.371 54.840 -0.659 0.000 0.748 135 L CB -0.678 40.922 42.059 -0.764 0.000 0.891 135 L HN 0.753 nan 8.230 nan 0.000 0.431 136 E N -0.823 119.265 120.200 -0.188 0.000 2.058 136 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 136 E C 1.727 178.268 176.600 -0.098 0.000 0.997 136 E CA 1.604 57.927 56.400 -0.129 0.000 0.801 136 E CB -0.088 29.561 29.700 -0.085 0.000 0.746 136 E HN 0.573 nan 8.360 nan 0.000 0.450 137 D N 0.791 121.152 120.400 -0.066 0.000 2.144 137 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 137 D C 1.515 177.792 176.300 -0.038 0.000 0.984 137 D CA 0.995 54.972 54.000 -0.037 0.000 0.834 137 D CB -0.311 40.484 40.800 -0.008 0.000 0.955 137 D HN 0.266 nan 8.370 nan 0.000 0.465 138 D N -0.047 120.322 120.400 -0.050 0.000 2.183 138 D HA -0.066 4.574 4.640 -0.001 0.000 0.203 138 D C 2.249 178.511 176.300 -0.063 0.000 0.969 138 D CA 0.320 54.298 54.000 -0.037 0.000 0.842 138 D CB 0.135 40.929 40.800 -0.009 0.000 0.957 138 D HN 0.090 nan 8.370 nan 0.000 0.484 139 V N 0.887 120.740 119.914 -0.103 0.000 2.323 139 V HA -0.180 3.940 4.120 -0.001 0.000 0.244 139 V C 2.711 178.763 176.094 -0.070 0.000 1.041 139 V CA 0.890 63.131 62.300 -0.098 0.000 1.025 139 V CB -0.355 31.385 31.823 -0.138 0.000 0.656 139 V HN 0.026 nan 8.190 nan 0.000 0.451 140 V N 1.060 120.933 119.914 -0.069 0.000 2.332 140 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 140 V C 2.646 178.720 176.094 -0.033 0.000 1.055 140 V CA 2.308 64.577 62.300 -0.052 0.000 1.038 140 V CB -1.442 30.351 31.823 -0.049 0.000 0.651 140 V HN 0.627 nan 8.190 nan 0.000 0.450 141 G N -0.768 108.015 108.800 -0.028 0.000 2.432 141 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 141 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 141 G C 1.050 175.944 174.900 -0.011 0.000 1.135 141 G CA 1.030 46.119 45.100 -0.018 0.000 0.767 141 G HN 0.527 nan 8.290 nan 0.000 0.550 142 D N -0.433 119.962 120.400 -0.009 0.000 2.363 142 D HA 0.178 4.817 4.640 -0.001 0.000 0.214 142 D C 1.142 177.458 176.300 0.027 0.000 1.093 142 D CA 0.497 54.499 54.000 0.004 0.000 0.837 142 D CB 0.675 41.476 40.800 0.002 0.000 0.948 142 D HN 0.437 nan 8.370 nan 0.000 0.507 143 T N -2.638 111.933 114.554 0.029 0.000 2.838 143 T HA 0.761 5.111 4.350 -0.001 0.000 0.292 143 T C -0.318 174.409 174.700 0.046 0.000 1.113 143 T CA -0.687 61.460 62.100 0.078 0.000 1.008 143 T CB 2.387 71.331 68.868 0.126 0.000 1.259 143 T HN -0.056 nan 8.240 nan 0.000 0.520 144 S N -1.212 114.534 115.700 0.077 0.000 2.643 144 S HA 0.873 5.342 4.470 -0.001 0.000 0.270 144 S C 0.468 175.083 174.600 0.026 0.000 1.166 144 S CA -0.192 58.020 58.200 0.019 0.000 0.815 144 S CB 0.862 64.058 63.200 -0.008 0.000 1.139 144 S HN 2.597 nan 8.310 nan 0.000 0.472 145 G N 0.468 109.230 108.800 -0.064 0.000 2.645 145 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.239 145 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.239 145 G C 0.098 174.919 174.900 -0.132 0.000 1.331 145 G CA 0.404 45.418 45.100 -0.144 0.000 0.890 145 G HN 1.122 nan 8.290 nan 0.000 0.572 146 Y N -0.845 119.476 120.300 0.036 0.000 2.352 146 Y HA -0.024 4.526 4.550 -0.001 0.000 0.292 146 Y C 2.636 178.570 175.900 0.057 0.000 1.136 146 Y CA 2.144 60.261 58.100 0.029 0.000 1.227 146 Y CB -0.301 38.167 38.460 0.014 0.000 0.991 146 Y HN 0.583 nan 8.280 nan 0.000 0.545 147 Y N 1.387 121.745 120.300 0.098 0.000 2.097 147 Y HA -0.360 4.189 4.550 -0.001 0.000 0.282 147 Y C 2.633 178.543 175.900 0.017 0.000 1.152 147 Y CA 2.135 60.260 58.100 0.041 0.000 1.136 147 Y CB -0.764 37.703 38.460 0.013 0.000 0.975 147 Y HN 0.196 nan 8.280 nan 0.000 0.498 148 Q N 0.215 119.988 119.800 -0.046 0.000 2.061 148 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 148 Q C 2.061 177.984 176.000 -0.129 0.000 0.984 148 Q CA 2.253 57.969 55.803 -0.146 0.000 0.846 148 Q CB -0.249 28.458 28.738 -0.052 0.000 0.902 148 Q HN 0.682 nan 8.270 nan 0.000 0.421 149 E N 0.009 120.177 120.200 -0.053 0.000 2.085 149 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 149 E C 1.950 178.535 176.600 -0.026 0.000 0.994 149 E CA 1.479 57.866 56.400 -0.021 0.000 0.801 149 E CB -0.144 29.582 29.700 0.043 0.000 0.743 149 E HN 0.336 nan 8.360 nan 0.000 0.453 150 M N 0.777 120.360 119.600 -0.027 0.000 2.132 150 M HA -0.111 4.369 4.480 -0.001 0.000 0.263 150 M C 1.891 178.126 176.300 -0.107 0.000 1.065 150 M CA 1.448 56.724 55.300 -0.040 0.000 1.122 150 M CB -0.150 32.441 32.600 -0.016 0.000 1.365 150 M HN 0.038 nan 8.290 nan 0.000 0.411 151 L N -1.242 119.854 121.223 -0.211 0.000 2.042 151 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 151 L C 2.288 179.072 176.870 -0.142 0.000 1.076 151 L CA 1.032 55.738 54.840 -0.224 0.000 0.749 151 L CB -0.924 40.928 42.059 -0.346 0.000 0.893 151 L HN 0.160 nan 8.230 nan 0.000 0.432 152 V N -0.785 119.056 119.914 -0.122 0.000 2.295 152 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 152 V C 2.449 178.506 176.094 -0.061 0.000 1.049 152 V CA 1.507 63.755 62.300 -0.086 0.000 1.024 152 V CB -0.241 31.540 31.823 -0.070 0.000 0.648 152 V HN 0.182 nan 8.190 nan 0.000 0.447 153 V N -0.123 119.762 119.914 -0.048 0.000 2.282 153 V HA -0.305 3.815 4.120 -0.001 0.000 0.249 153 V C 2.307 178.380 176.094 -0.034 0.000 1.057 153 V CA 2.288 64.569 62.300 -0.030 0.000 1.032 153 V CB -0.517 31.297 31.823 -0.015 0.000 0.645 153 V HN 0.460 nan 8.190 nan 0.000 0.447 154 L N -0.982 120.214 121.223 -0.045 0.000 2.093 154 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 154 L C 2.291 179.135 176.870 -0.044 0.000 1.085 154 L CA 1.333 56.147 54.840 -0.042 0.000 0.755 154 L CB -0.474 41.554 42.059 -0.053 0.000 0.904 154 L HN 0.301 nan 8.230 nan 0.000 0.435 155 L N -0.455 120.732 121.223 -0.059 0.000 2.456 155 L HA -0.160 4.179 4.340 -0.001 0.000 0.224 155 L C 2.538 179.382 176.870 -0.043 0.000 1.148 155 L CA 0.409 55.213 54.840 -0.059 0.000 0.825 155 L CB -0.369 41.640 42.059 -0.083 0.000 0.937 155 L HN 0.381 nan 8.230 nan 0.000 0.450 156 Q N 0.129 119.908 119.800 -0.036 0.000 2.230 156 Q HA 0.004 4.343 4.340 -0.001 0.000 0.202 156 Q C 1.479 177.467 176.000 -0.019 0.000 0.963 156 Q CA 0.844 56.631 55.803 -0.026 0.000 0.866 156 Q CB -0.153 28.571 28.738 -0.023 0.000 0.931 156 Q HN 0.415 nan 8.270 nan 0.000 0.452 157 A N 1.312 124.121 122.820 -0.019 0.000 2.791 157 A HA -0.245 4.075 4.320 -0.001 0.000 0.292 157 A C 0.297 177.875 177.584 -0.010 0.000 1.487 157 A CA 1.028 53.058 52.037 -0.012 0.000 0.760 157 A CB -2.521 16.474 19.000 -0.007 0.000 1.031 157 A HN 0.586 nan 8.150 nan 0.000 0.503 158 N N -1.013 117.679 118.700 -0.012 0.000 2.328 158 N HA 0.096 4.836 4.740 -0.001 0.000 0.247 158 N C 0.376 175.877 175.510 -0.015 0.000 1.165 158 N CA -0.386 52.657 53.050 -0.013 0.000 0.873 158 N CB 0.294 38.772 38.487 -0.014 0.000 1.125 158 N HN 0.630 nan 8.380 nan 0.000 0.513 159 R N 1.681 122.173 120.500 -0.013 0.000 2.522 159 R HA -0.025 4.315 4.340 -0.001 0.000 0.284 159 R C -0.487 175.801 176.300 -0.020 0.000 1.032 159 R CA -0.141 55.951 56.100 -0.014 0.000 1.049 159 R CB 0.343 30.638 30.300 -0.008 0.000 0.956 159 R HN 0.095 nan 8.270 nan 0.000 0.422 160 D N 5.368 125.750 120.400 -0.030 0.000 2.474 160 D HA -0.006 4.634 4.640 -0.001 0.000 0.232 160 D C -2.044 174.239 176.300 -0.029 0.000 1.177 160 D CA -0.364 53.612 54.000 -0.040 0.000 0.876 160 D CB 0.475 41.232 40.800 -0.070 0.000 1.208 160 D HN 0.423 nan 8.370 nan 0.000 0.464 161 P HA 0.190 nan 4.420 nan 0.000 0.286 161 P C -0.917 176.373 177.300 -0.017 0.000 1.261 161 P CA -0.625 62.465 63.100 -0.018 0.000 0.821 161 P CB 0.785 32.476 31.700 -0.015 0.000 1.013 162 D N 1.238 121.633 120.400 -0.009 0.000 2.382 162 D HA 0.243 4.883 4.640 -0.001 0.000 0.259 162 D C 1.039 177.336 176.300 -0.005 0.000 1.224 162 D CA 0.789 54.786 54.000 -0.004 0.000 0.894 162 D CB 0.176 40.976 40.800 -0.000 0.000 1.127 162 D HN 0.381 nan 8.370 nan 0.000 0.487 163 T N -1.353 113.197 114.554 -0.006 0.000 2.645 163 T HA 0.755 5.105 4.350 -0.001 0.000 0.273 163 T C -0.019 174.682 174.700 0.001 0.000 0.960 163 T CA -0.998 61.099 62.100 -0.006 0.000 1.051 163 T CB 0.603 69.462 68.868 -0.015 0.000 1.366 163 T HN 0.251 nan 8.240 nan 0.000 0.536 164 A N 0.738 123.558 122.820 -0.000 0.000 2.498 164 A HA 0.488 4.808 4.320 -0.001 0.000 0.239 164 A C 0.449 178.042 177.584 0.014 0.000 1.068 164 A CA -0.504 51.536 52.037 0.005 0.000 0.766 164 A CB -0.674 18.327 19.000 0.002 0.000 1.003 164 A HN 0.682 nan 8.150 nan 0.000 0.497 165 I N 2.508 123.091 120.570 0.021 0.000 2.416 165 I HA 0.077 4.247 4.170 -0.001 0.000 0.288 165 I C 0.271 176.413 176.117 0.042 0.000 1.051 165 I CA 0.039 61.365 61.300 0.044 0.000 1.375 165 I CB 0.815 38.831 38.000 0.027 0.000 1.407 165 I HN 0.605 nan 8.210 nan 0.000 0.516 166 D N 6.053 126.493 120.400 0.066 0.000 2.428 166 D HA 0.074 4.713 4.640 -0.001 0.000 0.221 166 D C 0.756 177.093 176.300 0.062 0.000 1.123 166 D CA -0.253 53.775 54.000 0.047 0.000 0.869 166 D CB 0.933 41.751 40.800 0.030 0.000 1.032 166 D HN 0.336 nan 8.370 nan 0.000 0.506 167 D N 2.886 123.306 120.400 0.034 0.000 2.133 167 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 167 D C 1.789 178.107 176.300 0.029 0.000 0.997 167 D CA 1.400 55.413 54.000 0.022 0.000 0.840 167 D CB 0.087 40.892 40.800 0.009 0.000 0.947 167 D HN 0.572 nan 8.370 nan 0.000 0.452 168 A N 0.406 123.244 122.820 0.031 0.000 1.930 168 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 168 A C 2.065 179.679 177.584 0.049 0.000 1.175 168 A CA 1.119 53.174 52.037 0.031 0.000 0.627 168 A CB -0.307 18.706 19.000 0.022 0.000 0.815 168 A HN 0.085 nan 8.150 nan 0.000 0.443 169 Q N -0.355 119.489 119.800 0.074 0.000 2.167 169 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 169 Q C 2.253 178.375 176.000 0.204 0.000 0.970 169 Q CA 1.300 57.174 55.803 0.118 0.000 0.855 169 Q CB -0.503 28.292 28.738 0.095 0.000 0.911 169 Q HN 0.498 nan 8.270 nan 0.000 0.438 170 V N 1.187 121.191 119.914 0.150 0.000 2.379 170 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 170 V C 2.027 178.122 176.094 0.001 0.000 1.044 170 V CA 1.658 63.951 62.300 -0.012 0.000 1.036 170 V CB -0.350 31.416 31.823 -0.096 0.000 0.664 170 V HN 0.374 nan 8.190 nan 0.000 0.453 171 E N -0.177 120.037 120.200 0.023 0.000 2.072 171 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 171 E C 2.134 178.762 176.600 0.046 0.000 0.985 171 E CA 1.167 57.582 56.400 0.025 0.000 0.801 171 E CB -0.211 29.501 29.700 0.021 0.000 0.750 171 E HN 0.380 nan 8.360 nan 0.000 0.452 172 L N 1.822 123.076 121.223 0.053 0.000 1.989 172 L HA -0.208 4.132 4.340 -0.001 0.000 0.211 172 L C 1.627 178.534 176.870 0.063 0.000 1.071 172 L CA 1.966 56.839 54.840 0.056 0.000 0.749 172 L CB -0.349 41.740 42.059 0.050 0.000 0.890 172 L HN -0.027 nan 8.230 nan 0.000 0.431 173 D N -0.440 120.004 120.400 0.073 0.000 2.117 173 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 173 D C 2.187 178.517 176.300 0.049 0.000 0.987 173 D CA 1.480 55.518 54.000 0.062 0.000 0.829 173 D CB -0.228 40.645 40.800 0.122 0.000 0.961 173 D HN 0.490 nan 8.370 nan 0.000 0.460 174 A N 0.571 123.434 122.820 0.071 0.000 1.902 174 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 174 A C 2.162 179.873 177.584 0.213 0.000 1.181 174 A CA 1.929 54.055 52.037 0.148 0.000 0.623 174 A CB -0.659 18.411 19.000 0.117 0.000 0.818 174 A HN 0.175 nan 8.150 nan 0.000 0.443 175 Q N -0.161 119.731 119.800 0.154 0.000 2.167 175 Q HA 0.034 4.374 4.340 -0.001 0.000 0.202 175 Q C 1.949 178.068 176.000 0.198 0.000 0.970 175 Q CA 1.930 57.856 55.803 0.205 0.000 0.855 175 Q CB -0.565 28.258 28.738 0.142 0.000 0.911 175 Q HN 0.544 nan 8.270 nan 0.000 0.438 176 A N 0.160 123.044 122.820 0.107 0.000 1.898 176 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 176 A C 2.068 179.659 177.584 0.013 0.000 1.181 176 A CA 1.357 53.424 52.037 0.050 0.000 0.620 176 A CB -0.709 18.295 19.000 0.006 0.000 0.819 176 A HN 0.451 nan 8.150 nan 0.000 0.442 177 L N -2.056 119.147 121.223 -0.034 0.000 2.056 177 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 177 L C 2.486 179.453 176.870 0.162 0.000 1.078 177 L CA 1.337 56.036 54.840 -0.235 0.000 0.749 177 L CB -0.604 41.192 42.059 -0.438 0.000 0.901 177 L HN 0.430 nan 8.230 nan 0.000 0.433 178 F N 1.212 121.315 119.950 0.255 0.000 2.069 178 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 178 F C 2.643 178.555 175.800 0.188 0.000 1.113 178 F CA 1.733 59.933 58.000 0.333 0.000 1.214 178 F CB -0.549 38.575 39.000 0.208 0.000 0.978 178 F HN 0.098 nan 8.300 nan 0.000 0.474 179 Q N -0.722 119.171 119.800 0.154 0.000 2.224 179 Q HA -0.090 4.249 4.340 -0.001 0.000 0.203 179 Q C 2.220 178.249 176.000 0.048 0.000 0.970 179 Q CA 1.213 57.023 55.803 0.011 0.000 0.865 179 Q CB -0.360 28.401 28.738 0.039 0.000 0.922 179 Q HN 0.479 nan 8.270 nan 0.000 0.445 180 A N -0.082 122.800 122.820 0.104 0.000 2.123 180 A HA 0.126 4.446 4.320 -0.001 0.000 0.214 180 A C 1.521 179.274 177.584 0.282 0.000 1.152 180 A CA 1.142 53.277 52.037 0.163 0.000 0.728 180 A CB -0.022 19.063 19.000 0.141 0.000 0.814 180 A HN 0.419 nan 8.150 nan 0.000 0.464 181 G N -1.196 107.786 108.800 0.303 0.000 2.446 181 G HA2 0.189 4.148 3.960 -0.001 0.000 0.202 181 G HA3 0.189 4.148 3.960 -0.001 0.000 0.202 181 G C 0.939 175.902 174.900 0.105 0.000 1.842 181 G CA 0.419 45.667 45.100 0.248 0.000 0.703 181 G HN 0.159 nan 8.290 nan 0.000 0.731 182 E N 0.749 121.029 120.200 0.134 0.000 2.130 182 E HA -0.072 4.277 4.350 -0.001 0.000 0.196 182 E C 2.343 178.893 176.600 -0.085 0.000 0.998 182 E CA 0.780 57.203 56.400 0.038 0.000 0.806 182 E CB -0.162 29.651 29.700 0.189 0.000 0.738 182 E HN 0.371 nan 8.360 nan 0.000 0.459 183 L N 0.168 121.259 121.223 -0.220 0.000 2.592 183 L HA 0.120 4.459 4.340 -0.001 0.000 0.227 183 L C 1.142 177.974 176.870 -0.065 0.000 1.127 183 L CA 0.033 54.736 54.840 -0.228 0.000 0.884 183 L CB 0.125 41.933 42.059 -0.419 0.000 1.065 183 L HN -0.126 nan 8.230 nan 0.000 0.457 184 K N 0.184 120.583 120.400 -0.002 0.000 2.182 184 K HA 0.092 4.412 4.320 -0.001 0.000 0.262 184 K C -1.155 175.524 176.600 0.132 0.000 0.957 184 K CA -0.827 55.498 56.287 0.062 0.000 0.842 184 K CB 1.227 33.757 32.500 0.050 0.000 1.099 184 K HN -0.088 nan 8.250 nan 0.000 0.438 185 W N 5.560 126.843 121.300 -0.029 0.000 2.546 185 W HA 0.337 4.997 4.660 -0.001 0.000 0.323 185 W C 0.264 176.769 176.519 -0.023 0.000 1.272 185 W CA 1.127 58.457 57.345 -0.025 0.000 1.404 185 W CB -0.559 28.890 29.460 -0.019 0.000 1.411 185 W HN 0.928 nan 8.180 nan 0.000 0.480 186 G N 3.374 112.059 108.800 -0.192 0.000 2.451 186 G HA2 0.058 4.018 3.960 -0.001 0.000 0.208 186 G HA3 0.058 4.018 3.960 -0.001 0.000 0.208 186 G C -0.702 174.113 174.900 -0.141 0.000 1.248 186 G CA -0.372 44.559 45.100 -0.282 0.000 0.989 186 G HN 0.690 nan 8.290 nan 0.000 0.559 187 T N 0.185 114.652 114.554 -0.146 0.000 2.932 187 T HA 0.528 4.877 4.350 -0.001 0.000 0.318 187 T C -1.712 172.927 174.700 -0.102 0.000 1.265 187 T CA -0.300 61.727 62.100 -0.123 0.000 1.036 187 T CB 2.176 70.907 68.868 -0.229 0.000 1.209 187 T HN 0.729 nan 8.240 nan 0.000 0.484 188 D N 1.538 121.931 120.400 -0.012 0.000 2.505 188 D HA 0.282 4.921 4.640 -0.001 0.000 0.242 188 D C 0.772 177.081 176.300 0.016 0.000 1.136 188 D CA -0.365 53.639 54.000 0.006 0.000 0.954 188 D CB 0.914 41.755 40.800 0.067 0.000 1.002 188 D HN 0.433 nan 8.370 nan 0.000 0.512 189 E N 1.265 121.320 120.200 -0.241 0.000 2.118 189 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 189 E C 1.548 178.073 176.600 -0.124 0.000 0.992 189 E CA 0.977 57.155 56.400 -0.370 0.000 0.804 189 E CB 0.107 29.148 29.700 -1.099 0.000 0.741 189 E HN 0.602 nan 8.360 nan 0.000 0.458 190 E N 0.601 120.758 120.200 -0.072 0.000 2.130 190 E HA -0.291 4.058 4.350 -0.001 0.000 0.196 190 E C 1.702 178.342 176.600 0.066 0.000 0.998 190 E CA 1.335 57.768 56.400 0.056 0.000 0.806 190 E CB 0.082 29.836 29.700 0.090 0.000 0.738 190 E HN -0.069 nan 8.360 nan 0.000 0.459 191 K N -0.212 120.231 120.400 0.073 0.000 2.057 191 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 191 K C 1.646 178.245 176.600 -0.001 0.000 1.050 191 K CA 1.269 57.573 56.287 0.028 0.000 0.935 191 K CB -0.432 32.072 32.500 0.007 0.000 0.715 191 K HN 0.144 nan 8.250 nan 0.000 0.439 192 F N 0.380 120.296 119.950 -0.056 0.000 2.171 192 F HA -0.083 4.443 4.527 -0.001 0.000 0.300 192 F C 1.910 177.689 175.800 -0.035 0.000 1.090 192 F CA 1.118 59.084 58.000 -0.057 0.000 1.293 192 F CB -0.216 38.726 39.000 -0.097 0.000 1.013 192 F HN -0.030 nan 8.300 nan 0.000 0.486 193 I N -1.052 119.607 120.570 0.148 0.000 2.202 193 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 193 I C 2.281 178.430 176.117 0.053 0.000 1.091 193 I CA 1.486 62.839 61.300 0.089 0.000 1.368 193 I CB -0.839 37.211 38.000 0.084 0.000 1.058 193 I HN 0.071 nan 8.210 nan 0.000 0.410 194 T N 1.367 115.945 114.554 0.040 0.000 2.643 194 T HA -0.145 4.204 4.350 -0.001 0.000 0.264 194 T C 1.948 176.654 174.700 0.009 0.000 1.045 194 T CA 1.530 63.642 62.100 0.019 0.000 1.155 194 T CB -0.310 68.566 68.868 0.013 0.000 0.863 194 T HN 0.189 nan 8.240 nan 0.000 0.420 195 I N 0.726 121.294 120.570 -0.003 0.000 2.099 195 I HA -0.156 4.014 4.170 -0.001 0.000 0.239 195 I C 2.292 178.424 176.117 0.025 0.000 1.066 195 I CA 1.395 62.693 61.300 -0.004 0.000 1.324 195 I CB -0.377 37.594 38.000 -0.048 0.000 1.037 195 I HN 0.186 nan 8.210 nan 0.000 0.401 196 L N 0.087 121.335 121.223 0.041 0.000 2.201 196 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 196 L C 2.425 179.329 176.870 0.057 0.000 1.105 196 L CA 1.221 56.111 54.840 0.083 0.000 0.775 196 L CB -0.839 41.289 42.059 0.114 0.000 0.913 196 L HN 0.341 nan 8.230 nan 0.000 0.440 197 G N -1.067 107.754 108.800 0.036 0.000 2.662 197 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.212 197 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.212 197 G C 1.569 176.472 174.900 0.006 0.000 1.141 197 G CA 0.977 46.087 45.100 0.018 0.000 0.797 197 G HN 0.416 nan 8.290 nan 0.000 0.531 198 T N -2.575 111.981 114.554 0.003 0.000 2.955 198 T HA 0.323 4.673 4.350 -0.001 0.000 0.251 198 T C 1.082 175.769 174.700 -0.022 0.000 1.002 198 T CA -0.492 61.602 62.100 -0.011 0.000 0.970 198 T CB 0.470 69.328 68.868 -0.017 0.000 1.091 198 T HN -0.085 nan 8.240 nan 0.000 0.495 199 R N 3.272 123.765 120.500 -0.012 0.000 2.679 199 R HA 0.401 4.741 4.340 -0.001 0.000 0.269 199 R C 0.880 177.174 176.300 -0.010 0.000 1.076 199 R CA 0.105 56.191 56.100 -0.023 0.000 1.160 199 R CB 0.553 30.898 30.300 0.076 0.000 1.054 199 R HN 0.613 nan 8.270 nan 0.000 0.507 200 S N -0.253 115.435 115.700 -0.019 0.000 2.584 200 S HA 0.026 4.495 4.470 -0.001 0.000 0.270 200 S C 1.538 176.139 174.600 0.002 0.000 1.346 200 S CA -0.763 57.434 58.200 -0.005 0.000 1.018 200 S CB 0.851 64.047 63.200 -0.007 0.000 0.899 200 S HN 0.292 nan 8.310 nan 0.000 0.542 201 V N 2.570 122.475 119.914 -0.015 0.000 2.287 201 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 201 V C 3.019 179.072 176.094 -0.069 0.000 1.053 201 V CA 2.437 64.713 62.300 -0.040 0.000 1.027 201 V CB -1.612 30.201 31.823 -0.016 0.000 0.646 201 V HN 1.090 nan 8.190 nan 0.000 0.447 202 S N -0.282 115.398 115.700 -0.033 0.000 2.382 202 S HA -0.311 4.158 4.470 -0.001 0.000 0.228 202 S C 1.952 176.516 174.600 -0.060 0.000 1.027 202 S CA 1.866 60.041 58.200 -0.041 0.000 0.991 202 S CB -0.728 62.466 63.200 -0.011 0.000 0.823 202 S HN 0.783 nan 8.310 nan 0.000 0.469 203 H N 1.768 120.766 119.070 -0.121 0.000 2.321 203 H HA 0.125 4.680 4.556 -0.000 0.000 0.300 203 H C 1.902 177.098 175.328 -0.221 0.000 1.087 203 H CA 1.959 57.928 56.048 -0.132 0.000 1.319 203 H CB -0.526 29.174 29.762 -0.104 0.000 1.379 203 H HN 0.347 nan 8.280 nan 0.000 0.501 204 L N -0.118 120.917 121.223 -0.313 0.000 2.083 204 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 204 L C 2.723 178.958 176.870 -1.057 0.000 1.083 204 L CA 1.359 55.789 54.840 -0.683 0.000 0.752 204 L CB -0.335 41.367 42.059 -0.595 0.000 0.899 204 L HN 0.288 nan 8.230 nan 0.000 0.433 205 R N -0.664 119.459 120.500 -0.628 0.000 2.120 205 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 205 R C 2.439 178.571 176.300 -0.280 0.000 1.123 205 R CA 0.952 56.802 56.100 -0.416 0.000 0.975 205 R CB -0.159 30.040 30.300 -0.168 0.000 0.866 205 R HN 0.262 nan 8.270 nan 0.000 0.446 206 R N 0.099 120.425 120.500 -0.290 0.000 2.073 206 R HA -0.031 4.308 4.340 -0.001 0.000 0.229 206 R C 2.264 178.446 176.300 -0.197 0.000 1.120 206 R CA 0.922 56.900 56.100 -0.203 0.000 0.967 206 R CB -0.646 29.528 30.300 -0.211 0.000 0.862 206 R HN 0.122 nan 8.270 nan 0.000 0.436 207 V N 0.994 120.706 119.914 -0.337 0.000 2.343 207 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 207 V C 2.223 178.375 176.094 0.096 0.000 1.051 207 V CA 1.699 63.887 62.300 -0.188 0.000 1.036 207 V CB -0.642 31.016 31.823 -0.275 0.000 0.654 207 V HN 0.206 nan 8.190 nan 0.000 0.451 208 F N 0.114 120.040 119.950 -0.040 0.000 2.126 208 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 208 F C 2.496 178.332 175.800 0.061 0.000 1.096 208 F CA 1.195 59.207 58.000 0.020 0.000 1.255 208 F CB -0.356 38.644 39.000 -0.000 0.000 0.997 208 F HN 0.232 nan 8.300 nan 0.000 0.479 209 D N 0.384 120.904 120.400 0.199 0.000 2.097 209 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 209 D C 2.010 178.349 176.300 0.065 0.000 0.984 209 D CA 1.131 55.193 54.000 0.104 0.000 0.826 209 D CB -0.380 40.446 40.800 0.043 0.000 0.973 209 D HN 0.016 nan 8.370 nan 0.000 0.460 210 K N 0.195 120.623 120.400 0.047 0.000 2.057 210 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 210 K C 2.119 178.726 176.600 0.012 0.000 1.049 210 K CA 0.926 57.219 56.287 0.010 0.000 0.931 210 K CB -0.888 31.609 32.500 -0.006 0.000 0.714 210 K HN 0.169 nan 8.250 nan 0.000 0.440 211 Y N 0.354 120.640 120.300 -0.023 0.000 2.165 211 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 211 Y C 2.163 178.020 175.900 -0.072 0.000 1.155 211 Y CA 2.477 60.550 58.100 -0.045 0.000 1.164 211 Y CB -0.449 38.031 38.460 0.034 0.000 0.978 211 Y HN 0.199 nan 8.280 nan 0.000 0.513 212 M N -0.013 119.596 119.600 0.016 0.000 2.080 212 M HA -0.206 4.274 4.480 -0.001 0.000 0.260 212 M C 1.951 178.143 176.300 -0.180 0.000 1.068 212 M CA 2.657 57.919 55.300 -0.063 0.000 1.109 212 M CB -1.093 31.528 32.600 0.036 0.000 1.342 212 M HN 0.201 nan 8.290 nan 0.000 0.405 213 T N 1.606 116.076 114.554 -0.140 0.000 2.746 213 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 213 T C 1.737 176.301 174.700 -0.227 0.000 1.039 213 T CA 2.054 64.064 62.100 -0.150 0.000 1.142 213 T CB -0.756 68.054 68.868 -0.097 0.000 0.866 213 T HN 0.724 nan 8.240 nan 0.000 0.444 214 I N 0.417 120.794 120.570 -0.321 0.000 2.876 214 I HA 0.099 4.269 4.170 -0.001 0.000 0.264 214 I C 2.262 177.980 176.117 -0.664 0.000 1.204 214 I CA 1.127 62.176 61.300 -0.417 0.000 1.485 214 I CB -0.321 37.432 38.000 -0.411 0.000 1.103 214 I HN 0.204 nan 8.210 nan 0.000 0.446 215 S N 0.024 115.241 115.700 -0.806 0.000 2.505 215 S HA 0.420 4.890 4.470 -0.001 0.000 0.216 215 S C 1.744 176.100 174.600 -0.406 0.000 1.018 215 S CA 0.410 58.147 58.200 -0.771 0.000 0.911 215 S CB 0.509 63.093 63.200 -1.026 0.000 0.818 215 S HN 0.716 nan 8.310 nan 0.000 0.497 216 G N 0.505 109.066 108.800 -0.397 0.000 2.205 216 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.261 216 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.261 216 G C -0.075 174.551 174.900 -0.456 0.000 0.980 216 G CA 0.369 45.217 45.100 -0.421 0.000 0.632 216 G HN 0.542 nan 8.290 nan 0.000 0.533 217 F N 0.853 120.731 119.950 -0.121 0.000 2.507 217 F HA 0.670 5.197 4.527 -0.000 0.000 0.327 217 F C 0.626 176.471 175.800 0.075 0.000 1.068 217 F CA -1.119 56.884 58.000 0.006 0.000 0.965 217 F CB 1.327 40.389 39.000 0.104 0.000 1.192 217 F HN -0.123 nan 8.300 nan 0.000 0.476 218 Q N 1.633 121.620 119.800 0.312 0.000 2.260 218 Q HA 0.168 4.508 4.340 -0.001 0.000 0.242 218 Q C 1.150 177.307 176.000 0.261 0.000 0.932 218 Q CA -0.300 55.637 55.803 0.224 0.000 0.891 218 Q CB 1.720 30.523 28.738 0.108 0.000 1.222 218 Q HN 0.768 nan 8.270 nan 0.000 0.453 219 I N 2.202 122.846 120.570 0.124 0.000 2.315 219 I HA -0.303 3.867 4.170 -0.001 0.000 0.251 219 I C 1.404 177.458 176.117 -0.106 0.000 1.125 219 I CA 1.708 62.934 61.300 -0.122 0.000 1.392 219 I CB 0.104 37.812 38.000 -0.486 0.000 1.065 219 I HN 0.628 nan 8.210 nan 0.000 0.424 220 E N 0.431 120.570 120.200 -0.101 0.000 2.110 220 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 220 E C 2.099 178.684 176.600 -0.025 0.000 0.988 220 E CA 1.583 57.937 56.400 -0.077 0.000 0.804 220 E CB -0.202 29.462 29.700 -0.061 0.000 0.745 220 E HN 0.605 nan 8.360 nan 0.000 0.458 221 E N -0.158 120.064 120.200 0.035 0.000 2.072 221 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 221 E C 2.044 178.618 176.600 -0.043 0.000 0.985 221 E CA 1.467 57.893 56.400 0.043 0.000 0.801 221 E CB -0.154 29.647 29.700 0.168 0.000 0.750 221 E HN 0.152 nan 8.360 nan 0.000 0.452 222 T N 1.477 116.019 114.554 -0.019 0.000 2.746 222 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 222 T C 1.955 176.592 174.700 -0.105 0.000 1.039 222 T CA 0.855 62.911 62.100 -0.073 0.000 1.142 222 T CB -0.183 68.767 68.868 0.136 0.000 0.866 222 T HN 0.108 nan 8.240 nan 0.000 0.444 223 I N 1.147 121.660 120.570 -0.095 0.000 2.208 223 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 223 I C 2.508 178.532 176.117 -0.156 0.000 1.097 223 I CA 1.380 62.581 61.300 -0.164 0.000 1.363 223 I CB -0.333 37.593 38.000 -0.124 0.000 1.051 223 I HN 0.184 nan 8.210 nan 0.000 0.413 224 D N 0.942 121.279 120.400 -0.107 0.000 2.178 224 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 224 D C 2.273 178.514 176.300 -0.100 0.000 0.974 224 D CA 1.370 55.317 54.000 -0.088 0.000 0.841 224 D CB 0.082 40.850 40.800 -0.053 0.000 0.953 224 D HN 0.192 nan 8.370 nan 0.000 0.478 225 R N -0.301 120.127 120.500 -0.120 0.000 2.193 225 R HA 0.092 4.431 4.340 -0.001 0.000 0.213 225 R C 1.777 177.995 176.300 -0.137 0.000 1.055 225 R CA 0.735 56.760 56.100 -0.126 0.000 0.995 225 R CB 0.213 30.408 30.300 -0.176 0.000 0.893 225 R HN 0.151 nan 8.270 nan 0.000 0.459 226 E N -0.123 119.970 120.200 -0.178 0.000 2.340 226 E HA 0.023 4.373 4.350 -0.001 0.000 0.198 226 E C 0.658 177.115 176.600 -0.238 0.000 0.961 226 E CA 0.777 57.048 56.400 -0.215 0.000 0.905 226 E CB 0.887 30.411 29.700 -0.293 0.000 0.884 226 E HN 0.285 nan 8.360 nan 0.000 0.491 227 T N -1.106 113.311 114.554 -0.229 0.000 2.910 227 T HA 0.663 5.013 4.350 -0.001 0.000 0.287 227 T C 0.152 174.771 174.700 -0.135 0.000 1.050 227 T CA -0.602 61.376 62.100 -0.203 0.000 1.011 227 T CB 2.289 71.011 68.868 -0.244 0.000 1.195 227 T HN 0.019 nan 8.240 nan 0.000 0.540 228 S N -1.273 114.361 115.700 -0.109 0.000 2.752 228 S HA 0.842 5.312 4.470 -0.001 0.000 0.284 228 S C 0.645 175.197 174.600 -0.080 0.000 1.189 228 S CA -0.162 57.987 58.200 -0.085 0.000 0.835 228 S CB 0.759 63.915 63.200 -0.073 0.000 1.192 228 S HN 2.452 nan 8.310 nan 0.000 0.506 229 G N 1.824 110.575 108.800 -0.082 0.000 2.575 229 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.267 229 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.267 229 G C 0.392 175.203 174.900 -0.148 0.000 1.264 229 G CA 0.530 45.567 45.100 -0.106 0.000 0.935 229 G HN 0.847 nan 8.290 nan 0.000 0.568 230 N N -0.451 118.099 118.700 -0.249 0.000 2.166 230 N HA -0.080 4.659 4.740 -0.001 0.000 0.186 230 N C 2.327 177.713 175.510 -0.206 0.000 1.019 230 N CA 1.558 54.331 53.050 -0.462 0.000 0.856 230 N CB -0.378 37.430 38.487 -1.132 0.000 0.993 230 N HN 0.533 nan 8.380 nan 0.000 0.426 231 L N 1.968 123.171 121.223 -0.032 0.000 2.042 231 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 231 L C 2.246 179.130 176.870 0.024 0.000 1.076 231 L CA 1.760 56.667 54.840 0.111 0.000 0.749 231 L CB -0.703 41.406 42.059 0.083 0.000 0.893 231 L HN 0.205 nan 8.230 nan 0.000 0.432 232 E N -0.850 119.324 120.200 -0.044 0.000 2.077 232 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 232 E C 1.826 178.402 176.600 -0.040 0.000 0.989 232 E CA 1.362 57.722 56.400 -0.066 0.000 0.800 232 E CB -0.085 29.565 29.700 -0.083 0.000 0.746 232 E HN 0.606 nan 8.360 nan 0.000 0.452 233 N N 0.812 119.493 118.700 -0.031 0.000 2.120 233 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 233 N C 1.964 177.496 175.510 0.036 0.000 1.024 233 N CA 0.862 53.908 53.050 -0.006 0.000 0.852 233 N CB -0.372 38.103 38.487 -0.020 0.000 1.003 233 N HN 0.210 nan 8.380 nan 0.000 0.424 234 L N 1.563 122.841 121.223 0.092 0.000 2.027 234 L HA -0.000 4.339 4.340 -0.001 0.000 0.206 234 L C 2.114 178.996 176.870 0.021 0.000 1.074 234 L CA 1.227 56.133 54.840 0.111 0.000 0.745 234 L CB -0.748 41.450 42.059 0.232 0.000 0.898 234 L HN 0.068 nan 8.230 nan 0.000 0.433 235 L N -1.217 120.014 121.223 0.014 0.000 2.079 235 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 235 L C 2.518 179.358 176.870 -0.050 0.000 1.081 235 L CA 1.272 56.104 54.840 -0.013 0.000 0.752 235 L CB -0.615 41.427 42.059 -0.029 0.000 0.896 235 L HN 0.309 nan 8.230 nan 0.000 0.433 236 L N -0.549 120.641 121.223 -0.055 0.000 2.093 236 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 236 L C 2.869 179.676 176.870 -0.106 0.000 1.085 236 L CA 0.972 55.771 54.840 -0.068 0.000 0.755 236 L CB -0.682 41.354 42.059 -0.038 0.000 0.904 236 L HN 0.232 nan 8.230 nan 0.000 0.435 237 A N -0.297 122.437 122.820 -0.143 0.000 1.898 237 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 237 A C 2.338 179.650 177.584 -0.453 0.000 1.181 237 A CA 1.572 53.345 52.037 -0.440 0.000 0.620 237 A CB -0.714 18.095 19.000 -0.319 0.000 0.819 237 A HN 0.168 nan 8.150 nan 0.000 0.442 238 V N -0.435 119.354 119.914 -0.209 0.000 2.261 238 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 238 V C 2.586 178.649 176.094 -0.052 0.000 1.047 238 V CA 2.018 64.249 62.300 -0.114 0.000 1.015 238 V CB -0.858 30.946 31.823 -0.032 0.000 0.642 238 V HN 0.359 nan 8.190 nan 0.000 0.446 239 V N -0.158 119.728 119.914 -0.048 0.000 2.287 239 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 239 V C 2.444 178.541 176.094 0.006 0.000 1.053 239 V CA 2.340 64.619 62.300 -0.036 0.000 1.027 239 V CB -0.741 30.916 31.823 -0.277 0.000 0.646 239 V HN 0.545 nan 8.190 nan 0.000 0.447 240 K N -0.206 120.158 120.400 -0.061 0.000 2.097 240 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 240 K C 2.386 179.007 176.600 0.035 0.000 1.049 240 K CA 1.625 57.920 56.287 0.013 0.000 0.933 240 K CB -0.294 32.252 32.500 0.077 0.000 0.717 240 K HN 0.371 nan 8.250 nan 0.000 0.442 241 S N 0.943 116.588 115.700 -0.091 0.000 2.368 241 S HA -0.068 4.402 4.470 -0.001 0.000 0.224 241 S C 1.854 176.487 174.600 0.055 0.000 1.029 241 S CA 0.810 58.994 58.200 -0.027 0.000 0.988 241 S CB -0.115 63.010 63.200 -0.125 0.000 0.838 241 S HN 0.154 nan 8.310 nan 0.000 0.462 242 I N 2.033 122.654 120.570 0.085 0.000 2.208 242 I HA -0.160 4.010 4.170 -0.001 0.000 0.245 242 I C 2.378 178.568 176.117 0.122 0.000 1.097 242 I CA 1.491 62.860 61.300 0.115 0.000 1.363 242 I CB -1.179 36.947 38.000 0.210 0.000 1.051 242 I HN 0.291 nan 8.210 nan 0.000 0.413 243 R N 0.148 120.754 120.500 0.176 0.000 2.075 243 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 243 R C 0.741 177.102 176.300 0.102 0.000 1.126 243 R CA 1.169 57.359 56.100 0.149 0.000 0.963 243 R CB -0.128 30.266 30.300 0.157 0.000 0.858 243 R HN 0.276 nan 8.270 nan 0.000 0.435 244 S N -1.231 114.535 115.700 0.110 0.000 2.561 244 S HA 0.194 4.664 4.470 -0.001 0.000 0.292 244 S C 0.382 175.070 174.600 0.147 0.000 1.107 244 S CA -0.702 57.562 58.200 0.108 0.000 0.969 244 S CB 0.613 63.869 63.200 0.093 0.000 1.150 244 S HN 0.145 nan 8.310 nan 0.000 0.451 245 I N 4.559 125.212 120.570 0.139 0.000 2.226 245 I HA -0.002 4.167 4.170 -0.001 0.000 0.245 245 I C -0.983 175.254 176.117 0.200 0.000 1.100 245 I CA 0.768 62.179 61.300 0.186 0.000 1.374 245 I CB -0.767 37.320 38.000 0.144 0.000 1.057 245 I HN 0.474 nan 8.210 nan 0.000 0.413 246 P HA -0.159 nan 4.420 nan 0.000 0.218 246 P C 1.420 178.810 177.300 0.149 0.000 1.148 246 P CA 1.670 64.847 63.100 0.128 0.000 0.822 246 P CB 0.014 31.768 31.700 0.091 0.000 0.784 247 A N -1.241 121.672 122.820 0.154 0.000 1.873 247 A HA -0.222 4.098 4.320 -0.001 0.000 0.215 247 A C 2.278 179.995 177.584 0.222 0.000 1.186 247 A CA 1.379 53.512 52.037 0.161 0.000 0.616 247 A CB -1.923 17.147 19.000 0.117 0.000 0.823 247 A HN 0.152 nan 8.150 nan 0.000 0.442 248 Y N 0.771 121.145 120.300 0.124 0.000 2.128 248 Y HA -0.181 4.369 4.550 -0.001 0.000 0.284 248 Y C 1.889 177.885 175.900 0.161 0.000 1.154 248 Y CA 1.838 60.016 58.100 0.130 0.000 1.149 248 Y CB -0.440 38.078 38.460 0.097 0.000 0.976 248 Y HN 0.207 nan 8.280 nan 0.000 0.505 249 L N -0.293 120.907 121.223 -0.038 0.000 2.056 249 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 249 L C 2.799 179.685 176.870 0.026 0.000 1.078 249 L CA 1.108 55.886 54.840 -0.104 0.000 0.749 249 L CB -1.024 41.063 42.059 0.046 0.000 0.901 249 L HN 0.326 nan 8.230 nan 0.000 0.433 250 A N -0.203 122.721 122.820 0.174 0.000 1.933 250 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 250 A C 2.281 180.147 177.584 0.471 0.000 1.175 250 A CA 1.872 54.143 52.037 0.391 0.000 0.628 250 A CB -0.466 18.822 19.000 0.479 0.000 0.814 250 A HN 0.488 nan 8.150 nan 0.000 0.444 251 E N -0.823 119.593 120.200 0.360 0.000 2.106 251 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 251 E C 1.890 178.678 176.600 0.314 0.000 0.984 251 E CA 1.464 58.116 56.400 0.420 0.000 0.806 251 E CB -0.119 29.816 29.700 0.392 0.000 0.750 251 E HN 0.527 nan 8.360 nan 0.000 0.458 252 T N 1.389 115.968 114.554 0.040 0.000 2.746 252 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 252 T C 1.856 176.610 174.700 0.091 0.000 1.039 252 T CA 1.007 63.093 62.100 -0.024 0.000 1.142 252 T CB -0.151 68.558 68.868 -0.265 0.000 0.866 252 T HN 0.139 nan 8.240 nan 0.000 0.444 253 L N -0.444 120.841 121.223 0.102 0.000 1.994 253 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 253 L C 2.318 179.266 176.870 0.130 0.000 1.071 253 L CA 1.700 56.588 54.840 0.080 0.000 0.745 253 L CB -0.588 41.477 42.059 0.011 0.000 0.892 253 L HN 0.281 nan 8.230 nan 0.000 0.431 254 Y N -0.276 120.093 120.300 0.115 0.000 2.069 254 Y HA -0.383 4.167 4.550 -0.001 0.000 0.278 254 Y C 2.388 178.139 175.900 -0.247 0.000 1.175 254 Y CA 1.968 59.970 58.100 -0.163 0.000 1.134 254 Y CB -0.511 37.334 38.460 -1.025 0.000 0.965 254 Y HN 0.069 nan 8.280 nan 0.000 0.498 255 Y N -0.425 119.868 120.300 -0.013 0.000 2.497 255 Y HA -0.097 4.453 4.550 -0.001 0.000 0.292 255 Y C 2.413 178.260 175.900 -0.088 0.000 1.137 255 Y CA 0.726 58.793 58.100 -0.056 0.000 1.285 255 Y CB -0.559 37.932 38.460 0.052 0.000 0.991 255 Y HN 0.297 nan 8.280 nan 0.000 0.556 256 A N -0.391 122.454 122.820 0.042 0.000 1.929 256 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 256 A C 1.843 179.400 177.584 -0.045 0.000 1.176 256 A CA 1.207 53.254 52.037 0.016 0.000 0.628 256 A CB -0.399 18.615 19.000 0.024 0.000 0.816 256 A HN 0.410 nan 8.150 nan 0.000 0.444 257 M N -0.589 118.937 119.600 -0.123 0.000 2.475 257 M HA 0.171 4.651 4.480 -0.001 0.000 0.261 257 M C 0.089 176.233 176.300 -0.260 0.000 1.177 257 M CA -0.039 55.170 55.300 -0.152 0.000 0.979 257 M CB 0.256 32.774 32.600 -0.138 0.000 1.482 257 M HN 0.020 nan 8.290 nan 0.000 0.484 258 K N 1.693 121.905 120.400 -0.313 0.000 2.262 258 K HA 0.545 4.865 4.320 -0.001 0.000 0.282 258 K C 0.309 176.802 176.600 -0.178 0.000 1.066 258 K CA 0.619 56.676 56.287 -0.384 0.000 0.901 258 K CB 0.300 32.496 32.500 -0.507 0.000 1.089 258 K HN 0.341 nan 8.250 nan 0.000 0.476 259 G N 2.657 111.367 108.800 -0.150 0.000 2.725 259 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.220 259 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.220 259 G C -0.557 174.310 174.900 -0.054 0.000 1.357 259 G CA -0.574 44.481 45.100 -0.076 0.000 0.866 259 G HN 0.952 nan 8.290 nan 0.000 0.548 260 A N 0.184 122.986 122.820 -0.030 0.000 2.561 260 A HA 0.688 5.008 4.320 -0.001 0.000 0.251 260 A C 1.967 179.540 177.584 -0.018 0.000 1.062 260 A CA 2.371 54.395 52.037 -0.021 0.000 0.761 260 A CB -0.706 18.287 19.000 -0.012 0.000 0.986 260 A HN 2.938 nan 8.150 nan 0.000 0.510 261 G N 1.675 110.465 108.800 -0.016 0.000 2.660 261 G HA2 0.241 4.201 3.960 -0.001 0.000 0.215 261 G HA3 0.241 4.201 3.960 -0.001 0.000 0.215 261 G C -0.300 174.593 174.900 -0.011 0.000 1.345 261 G CA -0.223 44.872 45.100 -0.009 0.000 0.877 261 G HN 1.906 nan 8.290 nan 0.000 0.549 262 T N 0.095 114.651 114.554 0.004 0.000 3.193 262 T HA 0.441 4.791 4.350 -0.001 0.000 0.332 262 T C -1.230 173.490 174.700 0.033 0.000 1.208 262 T CA -0.202 61.906 62.100 0.014 0.000 1.080 262 T CB 1.899 70.788 68.868 0.036 0.000 1.180 262 T HN 0.833 nan 8.240 nan 0.000 0.469 263 D N 2.348 122.770 120.400 0.037 0.000 2.455 263 D HA 0.096 4.736 4.640 -0.001 0.000 0.234 263 D C 0.826 177.182 176.300 0.093 0.000 1.224 263 D CA -0.185 53.850 54.000 0.059 0.000 0.999 263 D CB 0.288 41.119 40.800 0.053 0.000 1.072 263 D HN 0.378 nan 8.370 nan 0.000 0.514 264 D N 1.322 121.784 120.400 0.104 0.000 2.123 264 D HA -0.213 4.426 4.640 -0.001 0.000 0.196 264 D C 1.511 177.936 176.300 0.209 0.000 0.992 264 D CA 0.969 55.061 54.000 0.153 0.000 0.833 264 D CB -0.114 40.720 40.800 0.057 0.000 0.954 264 D HN 0.704 nan 8.370 nan 0.000 0.455 265 H N 0.341 119.448 119.070 0.062 0.000 2.319 265 H HA -0.117 4.439 4.556 -0.001 0.000 0.299 265 H C 1.818 177.202 175.328 0.093 0.000 1.092 265 H CA 1.722 57.815 56.048 0.075 0.000 1.302 265 H CB 0.362 30.154 29.762 0.049 0.000 1.373 265 H HN -0.013 nan 8.280 nan 0.000 0.497 266 T N 1.219 115.850 114.554 0.129 0.000 2.746 266 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 266 T C 2.155 176.903 174.700 0.080 0.000 1.039 266 T CA 0.983 63.105 62.100 0.037 0.000 1.142 266 T CB -0.291 68.588 68.868 0.018 0.000 0.866 266 T HN 0.272 nan 8.240 nan 0.000 0.444 267 L N 0.256 121.541 121.223 0.103 0.000 2.042 267 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 267 L C 2.278 179.209 176.870 0.102 0.000 1.076 267 L CA 1.458 56.346 54.840 0.080 0.000 0.749 267 L CB -0.274 41.841 42.059 0.093 0.000 0.893 267 L HN 0.315 nan 8.230 nan 0.000 0.432 268 I N -0.935 119.745 120.570 0.182 0.000 2.233 268 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 268 I C 2.723 178.970 176.117 0.217 0.000 1.093 268 I CA 0.970 62.388 61.300 0.197 0.000 1.380 268 I CB -0.358 37.801 38.000 0.265 0.000 1.067 268 I HN 0.249 nan 8.210 nan 0.000 0.413 269 R N 0.976 121.643 120.500 0.279 0.000 2.094 269 R HA -0.189 4.150 4.340 -0.001 0.000 0.239 269 R C 2.279 178.732 176.300 0.255 0.000 1.137 269 R CA 2.113 58.413 56.100 0.334 0.000 0.943 269 R CB -0.325 30.072 30.300 0.162 0.000 0.850 269 R HN 0.150 nan 8.270 nan 0.000 0.433 270 V N 1.288 121.285 119.914 0.138 0.000 2.295 270 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 270 V C 2.434 178.576 176.094 0.080 0.000 1.049 270 V CA 1.524 63.882 62.300 0.096 0.000 1.024 270 V CB -0.429 31.419 31.823 0.042 0.000 0.648 270 V HN 0.346 nan 8.190 nan 0.000 0.447 271 I N -0.182 120.419 120.570 0.051 0.000 2.226 271 I HA -0.158 4.012 4.170 -0.001 0.000 0.245 271 I C 2.416 178.542 176.117 0.014 0.000 1.100 271 I CA 1.503 62.811 61.300 0.013 0.000 1.374 271 I CB -0.969 37.016 38.000 -0.024 0.000 1.057 271 I HN 0.179 nan 8.210 nan 0.000 0.413 272 V N 1.184 121.110 119.914 0.020 0.000 2.346 272 V HA -0.187 3.933 4.120 -0.001 0.000 0.244 272 V C 2.658 178.730 176.094 -0.038 0.000 1.037 272 V CA 1.855 64.113 62.300 -0.069 0.000 1.029 272 V CB -0.756 30.936 31.823 -0.218 0.000 0.663 272 V HN 0.528 nan 8.190 nan 0.000 0.454 273 S N 0.557 116.335 115.700 0.131 0.000 2.419 273 S HA -0.155 4.315 4.470 -0.001 0.000 0.233 273 S C 1.829 176.507 174.600 0.131 0.000 1.016 273 S CA 0.909 59.245 58.200 0.227 0.000 0.974 273 S CB -0.254 63.177 63.200 0.385 0.000 0.786 273 S HN 0.492 nan 8.310 nan 0.000 0.492 274 R N 1.396 121.955 120.500 0.099 0.000 2.334 274 R HA 0.294 4.634 4.340 -0.001 0.000 0.212 274 R C 2.304 178.641 176.300 0.062 0.000 0.897 274 R CA 0.791 56.941 56.100 0.083 0.000 1.056 274 R CB -1.094 29.258 30.300 0.086 0.000 1.046 274 R HN 0.701 nan 8.270 nan 0.000 0.513 275 S N 1.155 116.878 115.700 0.038 0.000 2.407 275 S HA -0.177 4.293 4.470 -0.001 0.000 0.235 275 S C 1.205 175.825 174.600 0.032 0.000 1.036 275 S CA 1.288 59.504 58.200 0.026 0.000 1.013 275 S CB -0.117 63.078 63.200 -0.008 0.000 0.820 275 S HN 0.393 nan 8.310 nan 0.000 0.476 276 E N -0.197 120.020 120.200 0.028 0.000 2.569 276 E HA 0.445 4.795 4.350 -0.001 0.000 0.205 276 E C 0.578 177.203 176.600 0.042 0.000 1.006 276 E CA -0.098 56.318 56.400 0.026 0.000 0.985 276 E CB 0.295 29.999 29.700 0.007 0.000 1.060 276 E HN 0.604 nan 8.360 nan 0.000 0.460 277 I N 0.104 120.710 120.570 0.060 0.000 3.738 277 I HA 0.022 4.191 4.170 -0.001 0.000 0.250 277 I C 0.388 176.559 176.117 0.090 0.000 1.117 277 I CA 0.067 61.409 61.300 0.070 0.000 1.624 277 I CB 0.616 38.661 38.000 0.074 0.000 1.637 277 I HN -0.027 nan 8.210 nan 0.000 0.431 278 D N 0.296 120.756 120.400 0.100 0.000 2.636 278 D HA 0.070 4.710 4.640 -0.001 0.000 0.270 278 D C 1.281 177.654 176.300 0.122 0.000 1.430 278 D CA -0.234 53.837 54.000 0.119 0.000 0.796 278 D CB -0.055 40.808 40.800 0.104 0.000 1.117 278 D HN 0.057 nan 8.370 nan 0.000 0.480 279 L N -0.085 121.210 121.223 0.119 0.000 2.127 279 L HA 0.055 4.395 4.340 -0.001 0.000 0.211 279 L C 1.629 178.579 176.870 0.132 0.000 1.089 279 L CA 1.383 56.284 54.840 0.103 0.000 0.757 279 L CB -0.734 41.376 42.059 0.085 0.000 0.899 279 L HN 0.182 nan 8.230 nan 0.000 0.434 280 F N 0.449 120.425 119.950 0.043 0.000 2.146 280 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 280 F C 2.067 177.904 175.800 0.061 0.000 1.096 280 F CA 1.967 59.995 58.000 0.047 0.000 1.275 280 F CB -0.549 38.475 39.000 0.040 0.000 1.008 280 F HN 0.252 nan 8.300 nan 0.000 0.480 281 N N 0.742 119.406 118.700 -0.060 0.000 2.166 281 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 281 N C 1.944 177.400 175.510 -0.090 0.000 1.019 281 N CA 1.878 54.847 53.050 -0.135 0.000 0.856 281 N CB -0.400 38.104 38.487 0.029 0.000 0.993 281 N HN 0.333 nan 8.380 nan 0.000 0.426 282 I N 0.652 121.221 120.570 -0.003 0.000 2.264 282 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 282 I C 2.299 178.459 176.117 0.071 0.000 1.111 282 I CA 1.054 62.388 61.300 0.058 0.000 1.382 282 I CB -0.154 37.885 38.000 0.066 0.000 1.060 282 I HN 0.159 nan 8.210 nan 0.000 0.418 283 R N 0.910 121.395 120.500 -0.024 0.000 2.066 283 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 283 R C 2.314 178.623 176.300 0.015 0.000 1.131 283 R CA 1.312 57.414 56.100 0.003 0.000 0.955 283 R CB -0.195 30.072 30.300 -0.054 0.000 0.851 283 R HN 0.359 nan 8.270 nan 0.000 0.432 284 K N 0.332 120.629 120.400 -0.171 0.000 2.097 284 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 284 K C 1.905 178.488 176.600 -0.028 0.000 1.049 284 K CA 1.047 57.248 56.287 -0.144 0.000 0.933 284 K CB 0.049 32.384 32.500 -0.275 0.000 0.717 284 K HN 0.132 nan 8.250 nan 0.000 0.442 285 E N 0.112 120.319 120.200 0.012 0.000 2.208 285 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 285 E C 1.752 178.412 176.600 0.099 0.000 0.988 285 E CA 0.698 57.120 56.400 0.037 0.000 0.828 285 E CB -0.081 29.659 29.700 0.067 0.000 0.763 285 E HN 0.242 nan 8.360 nan 0.000 0.478 286 F N 1.671 121.668 119.950 0.079 0.000 2.163 286 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 286 F C 2.444 178.363 175.800 0.199 0.000 1.094 286 F CA 1.099 59.247 58.000 0.246 0.000 1.290 286 F CB 0.156 39.275 39.000 0.198 0.000 1.017 286 F HN -0.133 nan 8.300 nan 0.000 0.483 287 R N 1.245 121.880 120.500 0.225 0.000 2.062 287 R HA -0.160 4.180 4.340 -0.001 0.000 0.231 287 R C 2.292 178.572 176.300 -0.033 0.000 1.136 287 R CA 1.799 57.964 56.100 0.109 0.000 0.948 287 R CB -0.896 29.464 30.300 0.100 0.000 0.845 287 R HN 0.294 nan 8.270 nan 0.000 0.430 288 K N 0.100 120.462 120.400 -0.063 0.000 2.211 288 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 288 K C 1.069 177.528 176.600 -0.235 0.000 1.047 288 K CA 1.603 57.819 56.287 -0.117 0.000 0.935 288 K CB 0.057 32.501 32.500 -0.094 0.000 0.728 288 K HN 0.165 nan 8.250 nan 0.000 0.452 289 N N -0.950 117.504 118.700 -0.409 0.000 2.250 289 N HA 0.043 4.782 4.740 -0.001 0.000 0.190 289 N C 0.024 174.848 175.510 -1.143 0.000 1.116 289 N CA 0.471 53.051 53.050 -0.784 0.000 0.881 289 N CB 0.573 38.447 38.487 -1.022 0.000 1.006 289 N HN 0.142 nan 8.380 nan 0.000 0.491 290 F N -0.008 119.705 119.950 -0.395 0.000 2.775 290 F HA 0.433 4.960 4.527 -0.001 0.000 0.313 290 F C 1.149 176.812 175.800 -0.229 0.000 1.121 290 F CA -0.312 57.411 58.000 -0.461 0.000 1.206 290 F CB 0.480 38.976 39.000 -0.840 0.000 1.052 290 F HN -0.148 nan 8.300 nan 0.000 0.524 291 A N -0.169 122.620 122.820 -0.052 0.000 3.100 291 A HA -0.234 4.085 4.320 -0.001 0.000 0.268 291 A C 0.575 178.195 177.584 0.060 0.000 1.227 291 A CA 1.843 53.881 52.037 0.001 0.000 0.967 291 A CB -2.209 16.794 19.000 0.006 0.000 1.066 291 A HN 0.330 nan 8.150 nan 0.000 0.787 292 T N -0.494 114.123 114.554 0.104 0.000 2.864 292 T HA 0.633 4.982 4.350 -0.001 0.000 0.299 292 T C 0.001 174.879 174.700 0.297 0.000 1.166 292 T CA 0.116 62.324 62.100 0.179 0.000 1.007 292 T CB 1.766 70.760 68.868 0.211 0.000 1.219 292 T HN 1.294 nan 8.240 nan 0.000 0.506 293 S N 0.775 116.652 115.700 0.294 0.000 2.610 293 S HA 0.401 4.871 4.470 -0.001 0.000 0.273 293 S C 1.165 175.990 174.600 0.377 0.000 1.274 293 S CA -0.753 57.644 58.200 0.327 0.000 1.023 293 S CB 0.806 64.129 63.200 0.204 0.000 0.962 293 S HN 0.572 nan 8.310 nan 0.000 0.523 294 L N 1.824 123.164 121.223 0.195 0.000 2.083 294 L HA -0.005 4.335 4.340 -0.001 0.000 0.209 294 L C 2.070 178.895 176.870 -0.074 0.000 1.083 294 L CA 1.829 56.477 54.840 -0.319 0.000 0.752 294 L CB -1.386 40.340 42.059 -0.555 0.000 0.899 294 L HN 0.915 nan 8.230 nan 0.000 0.433 295 Y N -0.014 120.250 120.300 -0.060 0.000 2.081 295 Y HA -0.336 4.213 4.550 -0.001 0.000 0.280 295 Y C 2.665 178.556 175.900 -0.015 0.000 1.163 295 Y CA 2.213 60.292 58.100 -0.036 0.000 1.135 295 Y CB -0.553 37.906 38.460 -0.001 0.000 0.970 295 Y HN 0.285 nan 8.280 nan 0.000 0.498 296 S N -0.073 115.802 115.700 0.292 0.000 2.368 296 S HA -0.215 4.255 4.470 -0.001 0.000 0.225 296 S C 2.034 176.685 174.600 0.086 0.000 1.030 296 S CA 1.437 59.757 58.200 0.199 0.000 0.999 296 S CB -0.349 62.966 63.200 0.191 0.000 0.844 296 S HN 0.417 nan 8.310 nan 0.000 0.459 297 M N 0.994 120.653 119.600 0.097 0.000 2.080 297 M HA -0.077 4.403 4.480 -0.001 0.000 0.260 297 M C 2.102 178.374 176.300 -0.046 0.000 1.068 297 M CA 1.542 56.874 55.300 0.054 0.000 1.109 297 M CB -1.144 31.530 32.600 0.123 0.000 1.342 297 M HN 0.324 nan 8.290 nan 0.000 0.405 298 I N -0.670 119.830 120.570 -0.117 0.000 2.163 298 I HA -0.303 3.867 4.170 -0.001 0.000 0.240 298 I C 2.435 178.446 176.117 -0.177 0.000 1.081 298 I CA 1.102 62.295 61.300 -0.179 0.000 1.353 298 I CB -0.545 37.293 38.000 -0.269 0.000 1.054 298 I HN 0.292 nan 8.210 nan 0.000 0.407 299 K N 0.804 121.074 120.400 -0.215 0.000 2.218 299 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 299 K C 1.359 177.918 176.600 -0.068 0.000 1.046 299 K CA 1.365 57.548 56.287 -0.174 0.000 0.933 299 K CB -0.168 32.261 32.500 -0.118 0.000 0.728 299 K HN 0.441 nan 8.250 nan 0.000 0.454 300 G N -0.393 108.382 108.800 -0.041 0.000 3.936 300 G HA2 0.023 3.982 3.960 -0.001 0.000 0.296 300 G HA3 0.023 3.982 3.960 -0.001 0.000 0.296 300 G C -0.173 174.713 174.900 -0.023 0.000 1.121 300 G CA -0.257 44.833 45.100 -0.017 0.000 0.899 300 G HN 0.145 nan 8.290 nan 0.000 0.542 301 D N -0.328 120.052 120.400 -0.033 0.000 2.368 301 D HA 0.075 4.714 4.640 -0.001 0.000 0.305 301 D C 0.905 177.211 176.300 0.010 0.000 1.143 301 D CA 0.547 54.536 54.000 -0.019 0.000 0.847 301 D CB 0.933 41.712 40.800 -0.036 0.000 1.357 301 D HN 0.282 nan 8.370 nan 0.000 0.526 302 T N -1.142 113.409 114.554 -0.004 0.000 2.924 302 T HA 0.786 5.136 4.350 -0.001 0.000 0.291 302 T C -0.075 174.648 174.700 0.038 0.000 1.045 302 T CA -0.655 61.475 62.100 0.050 0.000 1.015 302 T CB 2.054 70.895 68.868 -0.045 0.000 1.103 302 T HN -0.024 nan 8.240 nan 0.000 0.496 303 S N -0.247 115.513 115.700 0.099 0.000 2.595 303 S HA 0.894 5.364 4.470 -0.001 0.000 0.281 303 S C 0.599 175.235 174.600 0.061 0.000 1.117 303 S CA -0.185 58.046 58.200 0.051 0.000 0.873 303 S CB 1.121 64.342 63.200 0.034 0.000 1.108 303 S HN 2.325 nan 8.310 nan 0.000 0.477 304 G N 1.904 110.704 108.800 0.001 0.000 2.569 304 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.259 304 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.259 304 G C 0.048 174.898 174.900 -0.083 0.000 1.263 304 G CA 0.545 45.621 45.100 -0.041 0.000 0.928 304 G HN 0.744 nan 8.290 nan 0.000 0.572 305 D N -0.966 119.307 120.400 -0.211 0.000 2.117 305 D HA -0.077 4.563 4.640 -0.001 0.000 0.197 305 D C 1.935 178.170 176.300 -0.108 0.000 0.987 305 D CA 2.015 55.762 54.000 -0.423 0.000 0.829 305 D CB -0.293 39.791 40.800 -1.192 0.000 0.961 305 D HN 0.465 nan 8.370 nan 0.000 0.460 306 Y N 2.152 122.445 120.300 -0.012 0.000 2.151 306 Y HA -0.278 4.272 4.550 -0.001 0.000 0.284 306 Y C 2.207 178.158 175.900 0.086 0.000 1.166 306 Y CA 1.937 60.171 58.100 0.224 0.000 1.163 306 Y CB -0.139 38.406 38.460 0.142 0.000 0.974 306 Y HN -0.139 nan 8.280 nan 0.000 0.511 307 K N 0.362 120.733 120.400 -0.048 0.000 2.057 307 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 307 K C 2.078 178.578 176.600 -0.167 0.000 1.050 307 K CA 1.609 57.786 56.287 -0.184 0.000 0.935 307 K CB -0.139 32.307 32.500 -0.089 0.000 0.715 307 K HN 0.321 nan 8.250 nan 0.000 0.439 308 K N 0.136 120.482 120.400 -0.090 0.000 2.057 308 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 308 K C 2.216 178.798 176.600 -0.031 0.000 1.050 308 K CA 1.192 57.441 56.287 -0.063 0.000 0.935 308 K CB -0.141 32.328 32.500 -0.052 0.000 0.715 308 K HN 0.207 nan 8.250 nan 0.000 0.439 309 A N 1.652 124.495 122.820 0.038 0.000 1.877 309 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 309 A C 2.162 179.716 177.584 -0.050 0.000 1.186 309 A CA 1.246 53.325 52.037 0.070 0.000 0.620 309 A CB -0.712 18.422 19.000 0.223 0.000 0.822 309 A HN 0.145 nan 8.150 nan 0.000 0.443 310 L N -0.561 120.568 121.223 -0.157 0.000 2.012 310 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 310 L C 2.597 179.353 176.870 -0.189 0.000 1.073 310 L CA 1.318 56.024 54.840 -0.223 0.000 0.748 310 L CB -0.636 41.189 42.059 -0.390 0.000 0.891 310 L HN 0.385 nan 8.230 nan 0.000 0.431 311 L N -0.632 120.455 121.223 -0.226 0.000 2.083 311 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 311 L C 2.500 179.355 176.870 -0.025 0.000 1.083 311 L CA 1.093 55.777 54.840 -0.260 0.000 0.752 311 L CB -0.432 41.398 42.059 -0.381 0.000 0.899 311 L HN 0.305 nan 8.230 nan 0.000 0.433 312 L N -0.698 120.521 121.223 -0.007 0.000 2.093 312 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 312 L C 2.462 179.352 176.870 0.034 0.000 1.085 312 L CA 0.988 55.852 54.840 0.041 0.000 0.755 312 L CB -0.330 41.747 42.059 0.030 0.000 0.904 312 L HN 0.260 nan 8.230 nan 0.000 0.435 313 L N -1.291 119.932 121.223 -0.000 0.000 2.072 313 L HA -0.198 4.141 4.340 -0.001 0.000 0.205 313 L C 2.672 179.554 176.870 0.020 0.000 1.079 313 L CA 1.001 55.840 54.840 -0.002 0.000 0.752 313 L CB -0.525 41.514 42.059 -0.033 0.000 0.906 313 L HN 0.368 nan 8.230 nan 0.000 0.436 314 C N -0.525 118.782 119.300 0.011 0.000 2.508 314 C HA 0.204 4.663 4.460 -0.001 0.000 0.280 314 C C 1.745 176.812 174.990 0.129 0.000 1.262 314 C CA 0.400 59.444 59.018 0.043 0.000 1.706 314 C CB -1.267 26.465 27.740 -0.014 0.000 2.078 314 C HN 0.768 nan 8.230 nan 0.000 0.480 315 G N -0.759 108.165 108.800 0.206 0.000 2.601 315 G HA2 0.234 4.194 3.960 -0.001 0.000 0.252 315 G HA3 0.234 4.194 3.960 -0.001 0.000 0.252 315 G C 0.763 175.814 174.900 0.252 0.000 1.294 315 G CA 0.281 45.527 45.100 0.244 0.000 0.912 315 G HN 1.898 nan 8.290 nan 0.000 0.574 316 G N -1.234 107.634 108.800 0.113 0.000 2.148 316 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 316 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 316 G C 1.092 175.934 174.900 -0.098 0.000 0.981 316 G CA 1.429 46.573 45.100 0.073 0.000 0.670 316 G HN 1.570 nan 8.290 nan 0.000 0.528 317 E N -0.355 119.571 120.200 -0.458 0.000 2.217 317 E HA -0.330 4.020 4.350 -0.001 0.000 0.219 317 E C 1.726 178.100 176.600 -0.376 0.000 1.070 317 E CA 1.828 57.636 56.400 -0.987 0.000 0.889 317 E CB -0.135 28.979 29.700 -0.975 0.000 0.768 317 E HN 0.589 nan 8.360 nan 0.000 0.465 318 D N 0.476 120.764 120.400 -0.185 0.000 2.201 318 D HA -0.072 4.568 4.640 -0.001 0.000 0.209 318 D C 0.271 176.566 176.300 -0.009 0.000 0.961 318 D CA 0.289 54.244 54.000 -0.076 0.000 0.861 318 D CB -0.003 40.770 40.800 -0.046 0.000 0.997 318 D HN -0.065 nan 8.370 nan 0.000 0.486 319 D N 0.000 120.412 120.400 0.021 0.000 6.856 319 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 319 D CA 0.000 54.031 54.000 0.051 0.000 0.868 319 D CB 0.000 40.846 40.800 0.077 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683