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 1hvd_1_A DATA FIRST_RESID 4 DATA SEQUENCE VLRGTVTDFP GFDGRADAET LRKAMKGLGT DEESILTLLT SRSNAQRQEI DATA SEQUENCE SAAFKTLFGR DLLDDLKSEL TGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTNEKVLTEI IASRTPEELR AIKQVYEEEY GSSLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DAGIDEAQVE QDAQALFQAG ELKWGTDEEK FITIFGTRSV DATA SEQUENCE SHLRKVFDKY MTISGFQIEE TIDRETSGNL EQLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVM VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLC 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.119 176.094 0.042 0.000 1.182 4 V CA 0.000 62.319 62.300 0.031 0.000 1.235 4 V CB 0.000 31.832 31.823 0.015 0.000 1.184 5 L N 5.793 127.040 121.223 0.041 0.000 2.326 5 L HA 0.702 5.044 4.340 0.003 0.000 0.278 5 L C 0.317 177.207 176.870 0.034 0.000 1.092 5 L CA 0.392 55.265 54.840 0.055 0.000 0.810 5 L CB 1.109 43.202 42.059 0.057 0.000 1.153 5 L HN 0.770 nan 8.230 nan 0.000 0.439 6 R N 1.342 121.872 120.500 0.050 0.000 2.575 6 R HA 0.700 5.041 4.340 0.003 0.000 0.293 6 R C -0.455 175.882 176.300 0.061 0.000 0.983 6 R CA -0.506 55.585 56.100 -0.016 0.000 0.887 6 R CB 1.851 32.043 30.300 -0.180 0.000 1.184 6 R HN 0.803 nan 8.270 nan 0.000 0.445 7 G N -0.225 108.595 108.800 0.032 0.000 2.521 7 G HA2 0.254 4.216 3.960 0.003 0.000 0.323 7 G HA3 0.254 4.216 3.960 0.003 0.000 0.323 7 G C 0.593 175.545 174.900 0.087 0.000 1.211 7 G CA -0.297 44.849 45.100 0.075 0.000 0.979 7 G HN 0.618 nan 8.290 nan 0.000 0.490 8 T N -3.062 111.558 114.554 0.109 0.000 3.069 8 T HA 0.272 4.624 4.350 0.003 0.000 0.252 8 T C 0.271 175.010 174.700 0.065 0.000 1.053 8 T CA 0.006 62.178 62.100 0.121 0.000 0.964 8 T CB 0.209 69.165 68.868 0.146 0.000 1.005 8 T HN 0.232 nan 8.240 nan 0.000 0.532 9 V N 2.939 122.876 119.914 0.038 0.000 2.487 9 V HA 0.655 4.777 4.120 0.003 0.000 0.298 9 V C 0.255 176.355 176.094 0.009 0.000 1.028 9 V CA -0.633 61.681 62.300 0.022 0.000 0.860 9 V CB 1.541 33.366 31.823 0.003 0.000 0.991 9 V HN 0.670 nan 8.190 nan 0.000 0.427 10 T N 0.041 114.603 114.554 0.013 0.000 2.773 10 T HA 0.495 4.847 4.350 0.003 0.000 0.278 10 T C -0.678 174.025 174.700 0.006 0.000 1.011 10 T CA -0.947 61.153 62.100 -0.001 0.000 1.014 10 T CB 1.663 70.526 68.868 -0.009 0.000 1.293 10 T HN 0.459 nan 8.240 nan 0.000 0.554 11 D N 0.854 121.248 120.400 -0.010 0.000 2.390 11 D HA 0.180 4.822 4.640 0.003 0.000 0.249 11 D C -0.654 175.674 176.300 0.046 0.000 1.144 11 D CA 0.001 53.996 54.000 -0.010 0.000 0.880 11 D CB 0.588 41.364 40.800 -0.039 0.000 1.182 11 D HN 0.440 nan 8.370 nan 0.000 0.451 12 F N 5.006 124.921 119.950 -0.057 0.000 2.541 12 F HA 0.145 4.673 4.527 0.002 0.000 0.378 12 F C -1.840 173.990 175.800 0.049 0.000 1.068 12 F CA -1.794 56.211 58.000 0.009 0.000 1.199 12 F CB 0.459 39.481 39.000 0.037 0.000 1.091 12 F HN 0.127 nan 8.300 nan 0.000 0.555 13 P HA 0.217 nan 4.420 nan 0.000 0.276 13 P C 0.265 177.248 177.300 -0.528 0.000 1.230 13 P CA 0.494 63.344 63.100 -0.416 0.000 0.776 13 P CB 1.126 32.636 31.700 -0.317 0.000 0.888 14 G N 2.222 110.935 108.800 -0.145 0.000 2.137 14 G HA2 -0.277 3.684 3.960 0.003 0.000 0.237 14 G HA3 -0.277 3.684 3.960 0.003 0.000 0.237 14 G C -0.143 174.887 174.900 0.217 0.000 1.002 14 G CA -0.360 44.733 45.100 -0.011 0.000 0.702 14 G HN 0.566 nan 8.290 nan 0.000 0.515 15 F N 1.729 121.788 119.950 0.181 0.000 2.608 15 F HA 0.473 5.001 4.527 0.002 0.000 0.380 15 F C 0.163 176.059 175.800 0.159 0.000 1.083 15 F CA -0.259 57.922 58.000 0.301 0.000 1.266 15 F CB 0.892 40.037 39.000 0.242 0.000 1.076 15 F HN 0.093 nan 8.300 nan 0.000 0.574 16 D N 4.576 124.678 120.400 -0.497 0.000 2.473 16 D HA 0.263 4.904 4.640 0.003 0.000 0.253 16 D C 0.905 176.708 176.300 -0.827 0.000 1.233 16 D CA 0.012 53.682 54.000 -0.550 0.000 0.908 16 D CB 1.417 42.099 40.800 -0.198 0.000 1.170 16 D HN 0.703 nan 8.370 nan 0.000 0.558 17 G N 3.208 111.354 108.800 -1.089 0.000 2.440 17 G HA2 -0.262 3.699 3.960 0.003 0.000 0.218 17 G HA3 -0.262 3.699 3.960 0.003 0.000 0.218 17 G C 1.489 176.268 174.900 -0.201 0.000 1.154 17 G CA 0.460 45.198 45.100 -0.603 0.000 0.767 17 G HN 0.449 nan 8.290 nan 0.000 0.552 18 R N 0.294 120.686 120.500 -0.180 0.000 2.066 18 R HA 0.033 4.375 4.340 0.003 0.000 0.232 18 R C 3.059 179.329 176.300 -0.049 0.000 1.131 18 R CA 1.161 57.205 56.100 -0.094 0.000 0.955 18 R CB -0.384 29.854 30.300 -0.104 0.000 0.851 18 R HN 0.353 nan 8.270 nan 0.000 0.432 19 A N 1.268 124.043 122.820 -0.074 0.000 1.933 19 A HA -0.172 4.149 4.320 0.003 0.000 0.218 19 A C 1.486 179.075 177.584 0.009 0.000 1.175 19 A CA 1.679 53.701 52.037 -0.025 0.000 0.628 19 A CB -0.281 18.699 19.000 -0.033 0.000 0.814 19 A HN 0.173 nan 8.150 nan 0.000 0.444 20 D N 0.013 120.403 120.400 -0.018 0.000 2.144 20 D HA 0.013 4.654 4.640 0.003 0.000 0.200 20 D C 2.248 178.622 176.300 0.124 0.000 0.978 20 D CA 1.376 55.399 54.000 0.040 0.000 0.833 20 D CB -0.390 40.443 40.800 0.055 0.000 0.961 20 D HN 0.399 nan 8.370 nan 0.000 0.470 21 A N 1.021 123.947 122.820 0.177 0.000 1.902 21 A HA -0.222 4.099 4.320 0.003 0.000 0.217 21 A C 2.060 179.898 177.584 0.424 0.000 1.181 21 A CA 1.609 53.877 52.037 0.385 0.000 0.623 21 A CB -0.584 18.638 19.000 0.370 0.000 0.818 21 A HN 0.208 nan 8.150 nan 0.000 0.443 22 E N -0.818 119.553 120.200 0.284 0.000 2.085 22 E HA -0.140 4.212 4.350 0.003 0.000 0.194 22 E C 2.080 178.772 176.600 0.153 0.000 0.994 22 E CA 1.668 58.220 56.400 0.254 0.000 0.801 22 E CB -0.366 29.432 29.700 0.164 0.000 0.743 22 E HN 0.605 nan 8.360 nan 0.000 0.453 23 T N 1.274 115.897 114.554 0.115 0.000 2.720 23 T HA -0.150 4.202 4.350 0.003 0.000 0.268 23 T C 1.711 176.462 174.700 0.085 0.000 1.037 23 T CA 0.788 62.934 62.100 0.076 0.000 1.144 23 T CB -0.154 68.744 68.868 0.050 0.000 0.864 23 T HN -0.016 nan 8.240 nan 0.000 0.444 24 L N 0.884 122.186 121.223 0.131 0.000 2.093 24 L HA 0.102 4.444 4.340 0.003 0.000 0.208 24 L C 2.516 179.492 176.870 0.176 0.000 1.085 24 L CA 1.453 56.370 54.840 0.128 0.000 0.755 24 L CB -0.752 41.379 42.059 0.119 0.000 0.904 24 L HN 0.058 nan 8.230 nan 0.000 0.435 25 R N 0.173 120.810 120.500 0.229 0.000 2.073 25 R HA -0.141 4.200 4.340 0.003 0.000 0.234 25 R C 2.179 178.445 176.300 -0.057 0.000 1.134 25 R CA 1.668 57.769 56.100 0.003 0.000 0.952 25 R CB -0.279 29.712 30.300 -0.514 0.000 0.850 25 R HN 0.243 nan 8.270 nan 0.000 0.433 26 K N -0.346 120.040 120.400 -0.024 0.000 2.147 26 K HA -0.060 4.261 4.320 0.003 0.000 0.205 26 K C 1.936 178.537 176.600 0.001 0.000 1.049 26 K CA 1.317 57.594 56.287 -0.017 0.000 0.936 26 K CB -0.146 32.358 32.500 0.006 0.000 0.722 26 K HN 0.292 nan 8.250 nan 0.000 0.446 27 A N 0.547 123.380 122.820 0.022 0.000 2.014 27 A HA -0.107 4.215 4.320 0.003 0.000 0.218 27 A C 2.006 179.603 177.584 0.022 0.000 1.163 27 A CA 1.162 53.214 52.037 0.025 0.000 0.652 27 A CB -0.172 18.849 19.000 0.036 0.000 0.808 27 A HN 0.178 nan 8.150 nan 0.000 0.449 28 M N -0.770 118.842 119.600 0.021 0.000 2.412 28 M HA 0.186 4.668 4.480 0.003 0.000 0.263 28 M C 0.927 177.228 176.300 0.001 0.000 1.122 28 M CA 0.772 56.084 55.300 0.020 0.000 1.179 28 M CB 0.042 32.668 32.600 0.043 0.000 1.335 28 M HN 0.164 nan 8.290 nan 0.000 0.465 29 K N 1.226 121.613 120.400 -0.021 0.000 2.511 29 K HA 0.289 4.611 4.320 0.003 0.000 0.280 29 K C 0.162 176.747 176.600 -0.025 0.000 1.008 29 K CA 0.911 57.173 56.287 -0.041 0.000 1.050 29 K CB -0.378 32.076 32.500 -0.078 0.000 0.889 29 K HN 0.524 nan 8.250 nan 0.000 0.484 30 G N 2.342 111.128 108.800 -0.022 0.000 2.728 30 G HA2 -0.249 3.712 3.960 0.003 0.000 0.294 30 G HA3 -0.249 3.712 3.960 0.003 0.000 0.294 30 G C -1.100 173.796 174.900 -0.007 0.000 1.342 30 G CA -0.605 44.487 45.100 -0.014 0.000 0.866 30 G HN 0.618 nan 8.290 nan 0.000 0.534 31 L N 2.008 123.228 121.223 -0.006 0.000 2.615 31 L HA 0.484 4.826 4.340 0.003 0.000 0.271 31 L C 1.547 178.417 176.870 -0.001 0.000 1.183 31 L CA 2.927 57.765 54.840 -0.003 0.000 0.933 31 L CB -0.110 41.947 42.059 -0.003 0.000 1.199 31 L HN 2.721 nan 8.230 nan 0.000 0.487 32 G N 3.486 112.287 108.800 0.002 0.000 2.632 32 G HA2 -0.105 3.856 3.960 0.003 0.000 0.224 32 G HA3 -0.105 3.856 3.960 0.003 0.000 0.224 32 G C -0.481 174.424 174.900 0.010 0.000 1.341 32 G CA -0.387 44.716 45.100 0.005 0.000 0.880 32 G HN 0.888 nan 8.290 nan 0.000 0.566 33 T N -0.116 114.446 114.554 0.014 0.000 3.012 33 T HA 0.493 4.845 4.350 0.003 0.000 0.330 33 T C -1.711 173.002 174.700 0.021 0.000 1.321 33 T CA -0.243 61.871 62.100 0.024 0.000 1.067 33 T CB 2.111 71.005 68.868 0.043 0.000 1.235 33 T HN 0.813 nan 8.240 nan 0.000 0.479 34 D N 1.513 121.930 120.400 0.027 0.000 2.485 34 D HA 0.353 4.995 4.640 0.003 0.000 0.221 34 D C 0.692 177.020 176.300 0.047 0.000 1.112 34 D CA -0.473 53.541 54.000 0.023 0.000 0.911 34 D CB 1.072 41.884 40.800 0.019 0.000 1.019 34 D HN 0.415 nan 8.370 nan 0.000 0.516 35 E N 1.572 121.794 120.200 0.036 0.000 2.152 35 E HA -0.105 4.246 4.350 0.003 0.000 0.192 35 E C 1.508 178.143 176.600 0.058 0.000 0.983 35 E CA 0.816 57.262 56.400 0.078 0.000 0.818 35 E CB 0.254 29.879 29.700 -0.126 0.000 0.758 35 E HN 0.447 nan 8.360 nan 0.000 0.467 36 E N 0.264 120.462 120.200 -0.003 0.000 2.150 36 E HA -0.107 4.244 4.350 0.003 0.000 0.193 36 E C 2.004 178.623 176.600 0.032 0.000 0.985 36 E CA 0.804 57.203 56.400 -0.001 0.000 0.814 36 E CB -0.519 29.170 29.700 -0.019 0.000 0.752 36 E HN 0.114 nan 8.360 nan 0.000 0.466 37 S N 0.417 116.138 115.700 0.035 0.000 2.368 37 S HA -0.029 4.442 4.470 0.003 0.000 0.224 37 S C 2.040 176.666 174.600 0.042 0.000 1.029 37 S CA 0.475 58.694 58.200 0.032 0.000 0.988 37 S CB -0.125 63.092 63.200 0.028 0.000 0.838 37 S HN 0.160 nan 8.310 nan 0.000 0.462 38 I N 1.489 122.103 120.570 0.073 0.000 2.202 38 I HA -0.147 4.024 4.170 0.003 0.000 0.242 38 I C 2.419 178.584 176.117 0.081 0.000 1.091 38 I CA 1.087 62.430 61.300 0.071 0.000 1.368 38 I CB -0.429 37.632 38.000 0.101 0.000 1.058 38 I HN 0.355 nan 8.210 nan 0.000 0.410 39 L N 0.821 122.147 121.223 0.172 0.000 1.989 39 L HA -0.249 4.093 4.340 0.003 0.000 0.211 39 L C 2.784 179.700 176.870 0.077 0.000 1.071 39 L CA 2.487 57.441 54.840 0.189 0.000 0.749 39 L CB -0.593 41.617 42.059 0.251 0.000 0.890 39 L HN 0.405 nan 8.230 nan 0.000 0.431 40 T N -1.741 112.841 114.554 0.047 0.000 2.821 40 T HA -0.227 4.124 4.350 0.003 0.000 0.267 40 T C 1.920 176.607 174.700 -0.022 0.000 1.046 40 T CA 1.432 63.541 62.100 0.014 0.000 1.139 40 T CB -0.684 68.190 68.868 0.010 0.000 0.871 40 T HN 0.447 nan 8.240 nan 0.000 0.454 41 L N 0.258 121.461 121.223 -0.032 0.000 2.005 41 L HA 0.155 4.497 4.340 0.003 0.000 0.207 41 L C 2.445 179.269 176.870 -0.076 0.000 1.072 41 L CA 1.330 56.123 54.840 -0.079 0.000 0.744 41 L CB -0.269 41.758 42.059 -0.053 0.000 0.895 41 L HN 0.237 nan 8.230 nan 0.000 0.433 42 L N -0.681 120.514 121.223 -0.047 0.000 2.376 42 L HA -0.095 4.247 4.340 0.003 0.000 0.219 42 L C 2.261 179.098 176.870 -0.056 0.000 1.133 42 L CA 1.197 56.001 54.840 -0.060 0.000 0.816 42 L CB -0.717 41.298 42.059 -0.073 0.000 0.933 42 L HN 0.454 nan 8.230 nan 0.000 0.449 43 T N -4.877 109.656 114.554 -0.034 0.000 3.100 43 T HA -0.005 4.347 4.350 0.003 0.000 0.253 43 T C 1.534 176.224 174.700 -0.016 0.000 1.118 43 T CA 0.646 62.733 62.100 -0.023 0.000 1.058 43 T CB -0.017 68.852 68.868 0.001 0.000 0.953 43 T HN 0.334 nan 8.240 nan 0.000 0.515 44 S N -0.549 115.130 115.700 -0.036 0.000 2.554 44 S HA 0.474 4.946 4.470 0.003 0.000 0.226 44 S C 0.351 174.944 174.600 -0.012 0.000 0.980 44 S CA -0.838 57.358 58.200 -0.007 0.000 0.939 44 S CB 0.249 63.435 63.200 -0.023 0.000 0.832 44 S HN 0.149 nan 8.310 nan 0.000 0.486 45 R N 2.604 123.066 120.500 -0.064 0.000 2.604 45 R HA 0.625 4.967 4.340 0.003 0.000 0.287 45 R C 0.346 176.598 176.300 -0.082 0.000 0.970 45 R CA -0.290 55.765 56.100 -0.074 0.000 0.946 45 R CB 1.471 31.699 30.300 -0.121 0.000 1.127 45 R HN 0.394 nan 8.270 nan 0.000 0.473 46 S N 0.552 116.189 115.700 -0.105 0.000 2.641 46 S HA 0.064 4.535 4.470 0.003 0.000 0.261 46 S C 0.963 175.491 174.600 -0.121 0.000 1.257 46 S CA -0.460 57.682 58.200 -0.095 0.000 0.983 46 S CB 0.608 63.755 63.200 -0.088 0.000 0.990 46 S HN 0.710 nan 8.310 nan 0.000 0.572 47 N N 0.624 119.265 118.700 -0.098 0.000 2.142 47 N HA -0.141 4.601 4.740 0.003 0.000 0.186 47 N C 1.867 177.318 175.510 -0.099 0.000 1.023 47 N CA 1.313 54.304 53.050 -0.099 0.000 0.852 47 N CB -0.645 37.791 38.487 -0.085 0.000 0.998 47 N HN 0.763 nan 8.380 nan 0.000 0.424 48 A N 0.988 123.748 122.820 -0.099 0.000 1.933 48 A HA -0.161 4.161 4.320 0.003 0.000 0.218 48 A C 2.162 179.655 177.584 -0.152 0.000 1.175 48 A CA 1.228 53.208 52.037 -0.095 0.000 0.628 48 A CB -0.570 18.381 19.000 -0.082 0.000 0.814 48 A HN 0.478 nan 8.150 nan 0.000 0.444 49 Q N -0.827 118.802 119.800 -0.285 0.000 2.119 49 Q HA -0.120 4.222 4.340 0.003 0.000 0.201 49 Q C 2.300 178.160 176.000 -0.234 0.000 0.972 49 Q CA 1.249 56.714 55.803 -0.563 0.000 0.847 49 Q CB -0.128 28.038 28.738 -0.953 0.000 0.903 49 Q HN 0.638 nan 8.270 nan 0.000 0.433 50 R N 0.223 120.641 120.500 -0.136 0.000 2.096 50 R HA -0.142 4.200 4.340 0.003 0.000 0.235 50 R C 2.211 178.503 176.300 -0.014 0.000 1.127 50 R CA 1.039 57.108 56.100 -0.052 0.000 0.968 50 R CB -0.057 30.193 30.300 -0.083 0.000 0.861 50 R HN 0.254 nan 8.270 nan 0.000 0.440 51 Q N 0.744 120.529 119.800 -0.024 0.000 2.119 51 Q HA -0.147 4.194 4.340 0.003 0.000 0.201 51 Q C 1.757 177.792 176.000 0.058 0.000 0.972 51 Q CA 1.395 57.200 55.803 0.003 0.000 0.847 51 Q CB -0.057 28.676 28.738 -0.009 0.000 0.903 51 Q HN 0.518 nan 8.270 nan 0.000 0.433 52 E N 0.375 120.638 120.200 0.105 0.000 2.106 52 E HA -0.091 4.261 4.350 0.003 0.000 0.192 52 E C 2.119 178.860 176.600 0.236 0.000 0.984 52 E CA 0.553 57.077 56.400 0.205 0.000 0.806 52 E CB -0.088 29.838 29.700 0.377 0.000 0.750 52 E HN 0.300 nan 8.360 nan 0.000 0.458 53 I N 0.990 121.727 120.570 0.278 0.000 2.163 53 I HA -0.294 3.878 4.170 0.003 0.000 0.243 53 I C 2.370 178.582 176.117 0.160 0.000 1.085 53 I CA 0.960 62.392 61.300 0.220 0.000 1.347 53 I CB -0.238 37.877 38.000 0.192 0.000 1.044 53 I HN 0.007 nan 8.210 nan 0.000 0.408 54 S N 0.885 116.639 115.700 0.089 0.000 2.370 54 S HA -0.216 4.256 4.470 0.003 0.000 0.226 54 S C 2.261 176.941 174.600 0.134 0.000 1.033 54 S CA 1.405 59.646 58.200 0.068 0.000 1.011 54 S CB -0.496 62.709 63.200 0.009 0.000 0.852 54 S HN 0.564 nan 8.310 nan 0.000 0.457 55 A N 1.627 124.512 122.820 0.108 0.000 1.902 55 A HA 0.131 4.453 4.320 0.003 0.000 0.217 55 A C 2.383 180.025 177.584 0.096 0.000 1.181 55 A CA 1.697 53.789 52.037 0.093 0.000 0.623 55 A CB -1.110 17.933 19.000 0.072 0.000 0.818 55 A HN 0.529 nan 8.150 nan 0.000 0.443 56 A N -1.444 121.440 122.820 0.106 0.000 1.930 56 A HA -0.028 4.294 4.320 0.003 0.000 0.217 56 A C 2.047 179.676 177.584 0.074 0.000 1.175 56 A CA 1.490 53.563 52.037 0.059 0.000 0.627 56 A CB -0.696 18.333 19.000 0.049 0.000 0.815 56 A HN 0.609 nan 8.150 nan 0.000 0.443 57 F N 0.431 120.408 119.950 0.045 0.000 2.134 57 F HA -0.141 4.387 4.527 0.002 0.000 0.299 57 F C 2.221 178.098 175.800 0.129 0.000 1.097 57 F CA 2.218 60.314 58.000 0.159 0.000 1.264 57 F CB -0.011 39.099 39.000 0.182 0.000 1.001 57 F HN 0.183 nan 8.300 nan 0.000 0.479 58 K N -0.497 120.067 120.400 0.273 0.000 2.155 58 K HA -0.130 4.192 4.320 0.003 0.000 0.203 58 K C 2.128 178.738 176.600 0.016 0.000 1.052 58 K CA 1.623 58.003 56.287 0.155 0.000 0.948 58 K CB -0.258 32.329 32.500 0.145 0.000 0.728 58 K HN 0.438 nan 8.250 nan 0.000 0.448 59 T N -0.568 113.966 114.554 -0.033 0.000 2.812 59 T HA -0.101 4.250 4.350 0.003 0.000 0.264 59 T C 1.789 176.370 174.700 -0.198 0.000 1.042 59 T CA 0.626 62.673 62.100 -0.087 0.000 1.140 59 T CB -0.154 68.669 68.868 -0.074 0.000 0.870 59 T HN -0.001 nan 8.240 nan 0.000 0.445 60 L N -0.186 120.812 121.223 -0.375 0.000 2.072 60 L HA 0.306 4.648 4.340 0.003 0.000 0.205 60 L C 1.768 178.164 176.870 -0.791 0.000 1.079 60 L CA 1.398 55.805 54.840 -0.722 0.000 0.752 60 L CB -0.895 40.454 42.059 -1.184 0.000 0.906 60 L HN 0.331 nan 8.230 nan 0.000 0.436 61 F N -1.705 118.125 119.950 -0.199 0.000 2.784 61 F HA 0.417 4.945 4.527 0.002 0.000 0.323 61 F C 1.773 177.490 175.800 -0.138 0.000 1.085 61 F CA 0.181 58.044 58.000 -0.228 0.000 1.196 61 F CB -0.499 38.225 39.000 -0.459 0.000 1.053 61 F HN 0.062 nan 8.300 nan 0.000 0.578 62 G N 1.451 110.278 108.800 0.046 0.000 2.168 62 G HA2 -0.318 3.644 3.960 0.003 0.000 0.257 62 G HA3 -0.318 3.644 3.960 0.003 0.000 0.257 62 G C 0.353 175.309 174.900 0.094 0.000 0.997 62 G CA 0.034 45.168 45.100 0.057 0.000 0.708 62 G HN 0.376 nan 8.290 nan 0.000 0.520 63 R N 0.031 120.617 120.500 0.143 0.000 2.732 63 R HA 0.492 4.833 4.340 0.003 0.000 0.278 63 R C -0.851 175.648 176.300 0.331 0.000 0.976 63 R CA -0.868 55.354 56.100 0.204 0.000 0.963 63 R CB 1.357 31.782 30.300 0.208 0.000 1.150 63 R HN 0.225 nan 8.270 nan 0.000 0.478 64 D N 2.523 123.069 120.400 0.245 0.000 2.280 64 D HA 0.010 4.652 4.640 0.003 0.000 0.243 64 D C 0.736 177.109 176.300 0.123 0.000 1.129 64 D CA -0.304 53.805 54.000 0.181 0.000 0.848 64 D CB 1.509 42.361 40.800 0.087 0.000 1.107 64 D HN 0.267 nan 8.370 nan 0.000 0.471 65 L N 5.467 126.669 121.223 -0.036 0.000 2.046 65 L HA -0.154 4.188 4.340 0.003 0.000 0.208 65 L C 1.955 178.653 176.870 -0.286 0.000 1.077 65 L CA 1.543 56.076 54.840 -0.511 0.000 0.747 65 L CB -0.562 41.083 42.059 -0.689 0.000 0.896 65 L HN 0.528 nan 8.230 nan 0.000 0.432 66 L N -0.724 120.406 121.223 -0.154 0.000 2.109 66 L HA -0.116 4.225 4.340 0.003 0.000 0.207 66 L C 2.042 178.864 176.870 -0.080 0.000 1.086 66 L CA 1.615 56.381 54.840 -0.123 0.000 0.760 66 L CB -0.914 41.089 42.059 -0.092 0.000 0.910 66 L HN 0.303 nan 8.230 nan 0.000 0.437 67 D N -0.250 120.126 120.400 -0.040 0.000 2.117 67 D HA -0.188 4.454 4.640 0.003 0.000 0.197 67 D C 1.675 177.965 176.300 -0.018 0.000 0.987 67 D CA 1.470 55.461 54.000 -0.014 0.000 0.829 67 D CB -0.093 40.716 40.800 0.014 0.000 0.961 67 D HN 0.372 nan 8.370 nan 0.000 0.460 68 D N 0.419 120.809 120.400 -0.017 0.000 2.104 68 D HA -0.104 4.538 4.640 0.003 0.000 0.194 68 D C 2.310 178.581 176.300 -0.048 0.000 0.994 68 D CA 0.483 54.477 54.000 -0.010 0.000 0.830 68 D CB -0.345 40.469 40.800 0.023 0.000 0.959 68 D HN 0.174 nan 8.370 nan 0.000 0.452 69 L N 0.206 121.368 121.223 -0.102 0.000 2.046 69 L HA -0.182 4.160 4.340 0.003 0.000 0.208 69 L C 2.247 179.072 176.870 -0.076 0.000 1.077 69 L CA 1.247 56.024 54.840 -0.106 0.000 0.747 69 L CB -0.269 41.696 42.059 -0.158 0.000 0.896 69 L HN -0.004 nan 8.230 nan 0.000 0.432 70 K N -0.581 119.781 120.400 -0.064 0.000 2.097 70 K HA -0.094 4.228 4.320 0.003 0.000 0.205 70 K C 2.279 178.865 176.600 -0.023 0.000 1.050 70 K CA 1.310 57.571 56.287 -0.044 0.000 0.938 70 K CB -0.061 32.419 32.500 -0.034 0.000 0.718 70 K HN 0.161 nan 8.250 nan 0.000 0.442 71 S N 1.226 116.918 115.700 -0.015 0.000 2.344 71 S HA -0.146 4.325 4.470 0.003 0.000 0.217 71 S C 1.740 176.341 174.600 0.001 0.000 1.033 71 S CA 1.277 59.476 58.200 -0.002 0.000 1.017 71 S CB -0.192 63.010 63.200 0.004 0.000 0.941 71 S HN 0.291 nan 8.310 nan 0.000 0.430 72 E N 0.323 120.524 120.200 0.002 0.000 2.106 72 E HA 0.024 4.376 4.350 0.003 0.000 0.192 72 E C 0.239 176.861 176.600 0.036 0.000 0.984 72 E CA 0.504 56.914 56.400 0.016 0.000 0.806 72 E CB -0.254 29.457 29.700 0.017 0.000 0.750 72 E HN 0.254 nan 8.360 nan 0.000 0.458 73 L N 0.313 121.553 121.223 0.029 0.000 2.431 73 L HA 0.322 4.663 4.340 0.003 0.000 0.260 73 L C 0.350 177.249 176.870 0.049 0.000 1.098 73 L CA 0.053 54.937 54.840 0.074 0.000 0.800 73 L CB 1.487 43.555 42.059 0.015 0.000 1.210 73 L HN -0.213 nan 8.230 nan 0.000 0.465 74 T N -0.283 114.323 114.554 0.086 0.000 2.916 74 T HA 0.669 5.021 4.350 0.003 0.000 0.305 74 T C -0.096 174.629 174.700 0.042 0.000 1.119 74 T CA -0.050 62.076 62.100 0.043 0.000 1.008 74 T CB 1.798 70.686 68.868 0.033 0.000 1.129 74 T HN 1.050 nan 8.240 nan 0.000 0.480 75 G N 2.139 110.932 108.800 -0.012 0.000 2.562 75 G HA2 -0.261 3.701 3.960 0.003 0.000 0.250 75 G HA3 -0.261 3.701 3.960 0.003 0.000 0.250 75 G C 0.717 175.551 174.900 -0.109 0.000 1.269 75 G CA 0.526 45.593 45.100 -0.056 0.000 0.919 75 G HN 0.768 nan 8.290 nan 0.000 0.574 76 K N -0.765 119.495 120.400 -0.234 0.000 2.147 76 K HA -0.007 4.315 4.320 0.003 0.000 0.205 76 K C 2.310 178.732 176.600 -0.296 0.000 1.049 76 K CA 1.790 57.788 56.287 -0.482 0.000 0.936 76 K CB -0.147 31.692 32.500 -1.102 0.000 0.722 76 K HN 0.341 nan 8.250 nan 0.000 0.446 77 F N 2.623 122.445 119.950 -0.212 0.000 2.134 77 F HA -0.182 4.347 4.527 0.004 0.000 0.299 77 F C 2.312 178.099 175.800 -0.020 0.000 1.097 77 F CA 1.459 59.458 58.000 -0.002 0.000 1.264 77 F CB -0.175 38.836 39.000 0.019 0.000 1.001 77 F HN 0.050 nan 8.300 nan 0.000 0.479 78 E N 0.474 120.629 120.200 -0.076 0.000 2.051 78 E HA -0.251 4.101 4.350 0.003 0.000 0.192 78 E C 2.177 178.679 176.600 -0.164 0.000 0.991 78 E CA 1.510 57.806 56.400 -0.173 0.000 0.799 78 E CB -0.081 29.576 29.700 -0.072 0.000 0.748 78 E HN 0.435 nan 8.360 nan 0.000 0.449 79 K N 0.343 120.675 120.400 -0.113 0.000 2.063 79 K HA -0.181 4.140 4.320 0.003 0.000 0.208 79 K C 2.249 178.814 176.600 -0.059 0.000 1.048 79 K CA 1.205 57.442 56.287 -0.083 0.000 0.928 79 K CB -0.247 32.199 32.500 -0.090 0.000 0.713 79 K HN 0.092 nan 8.250 nan 0.000 0.442 80 L N 1.186 122.386 121.223 -0.038 0.000 2.017 80 L HA -0.149 4.192 4.340 0.003 0.000 0.208 80 L C 1.890 178.685 176.870 -0.125 0.000 1.073 80 L CA 1.593 56.436 54.840 0.005 0.000 0.745 80 L CB -0.316 41.843 42.059 0.166 0.000 0.894 80 L HN 0.109 nan 8.230 nan 0.000 0.432 81 I N -0.839 119.570 120.570 -0.269 0.000 2.226 81 I HA -0.228 3.944 4.170 0.003 0.000 0.245 81 I C 2.585 178.570 176.117 -0.220 0.000 1.100 81 I CA 1.179 62.294 61.300 -0.309 0.000 1.374 81 I CB -1.222 36.481 38.000 -0.494 0.000 1.057 81 I HN 0.122 nan 8.210 nan 0.000 0.413 82 V N 1.334 121.137 119.914 -0.186 0.000 2.343 82 V HA -0.254 3.868 4.120 0.003 0.000 0.247 82 V C 2.801 178.802 176.094 -0.154 0.000 1.051 82 V CA 1.779 63.989 62.300 -0.150 0.000 1.036 82 V CB -1.088 30.671 31.823 -0.106 0.000 0.654 82 V HN 0.457 nan 8.190 nan 0.000 0.451 83 A N -0.337 122.407 122.820 -0.127 0.000 1.898 83 A HA -0.123 4.198 4.320 0.003 0.000 0.216 83 A C 2.084 179.472 177.584 -0.327 0.000 1.181 83 A CA 1.407 53.344 52.037 -0.166 0.000 0.620 83 A CB -0.513 18.449 19.000 -0.063 0.000 0.819 83 A HN 0.387 nan 8.150 nan 0.000 0.442 84 L N -0.853 120.223 121.223 -0.245 0.000 2.127 84 L HA -0.123 4.218 4.340 0.003 0.000 0.211 84 L C 2.349 179.095 176.870 -0.207 0.000 1.089 84 L CA 1.550 56.253 54.840 -0.228 0.000 0.757 84 L CB -0.968 40.989 42.059 -0.170 0.000 0.899 84 L HN 0.339 nan 8.230 nan 0.000 0.434 85 M N -1.259 118.226 119.600 -0.192 0.000 2.506 85 M HA -0.010 4.471 4.480 0.003 0.000 0.260 85 M C 0.726 176.933 176.300 -0.154 0.000 1.104 85 M CA 0.306 55.510 55.300 -0.160 0.000 1.112 85 M CB -0.550 31.958 32.600 -0.154 0.000 1.401 85 M HN -0.034 nan 8.290 nan 0.000 0.473 86 K N 1.835 122.123 120.400 -0.188 0.000 2.447 86 K HA 0.133 4.454 4.320 0.003 0.000 0.281 86 K C -2.301 174.237 176.600 -0.103 0.000 1.031 86 K CA -1.365 54.830 56.287 -0.154 0.000 1.019 86 K CB -0.083 32.340 32.500 -0.128 0.000 0.918 86 K HN 0.013 nan 8.250 nan 0.000 0.476 87 P HA -0.020 nan 4.420 nan 0.000 0.262 87 P C 0.384 177.687 177.300 0.004 0.000 1.182 87 P CA 0.348 63.430 63.100 -0.030 0.000 0.761 87 P CB 0.502 32.194 31.700 -0.015 0.000 0.795 88 S N 3.331 119.028 115.700 -0.004 0.000 2.392 88 S HA -0.252 4.219 4.470 0.003 0.000 0.232 88 S C 1.645 176.297 174.600 0.086 0.000 1.041 88 S CA 1.634 59.854 58.200 0.033 0.000 1.026 88 S CB -0.528 62.679 63.200 0.011 0.000 0.845 88 S HN 0.625 nan 8.310 nan 0.000 0.465 89 R N 1.021 121.559 120.500 0.064 0.000 2.235 89 R HA 0.109 4.450 4.340 0.003 0.000 0.213 89 R C 1.551 177.911 176.300 0.099 0.000 1.059 89 R CA 0.961 57.105 56.100 0.073 0.000 0.997 89 R CB -0.356 29.970 30.300 0.045 0.000 0.884 89 R HN 0.373 nan 8.270 nan 0.000 0.462 90 L N -1.210 120.081 121.223 0.114 0.000 2.575 90 L HA 0.140 4.481 4.340 0.003 0.000 0.228 90 L C 1.945 178.952 176.870 0.227 0.000 1.075 90 L CA -0.059 54.862 54.840 0.136 0.000 0.867 90 L CB -0.422 41.686 42.059 0.081 0.000 1.097 90 L HN -0.004 nan 8.230 nan 0.000 0.485 91 Y N 2.109 122.460 120.300 0.086 0.000 2.128 91 Y HA -0.302 4.249 4.550 0.001 0.000 0.284 91 Y C 2.216 178.245 175.900 0.215 0.000 1.154 91 Y CA 1.868 60.041 58.100 0.121 0.000 1.149 91 Y CB -0.123 38.368 38.460 0.052 0.000 0.976 91 Y HN 0.189 nan 8.280 nan 0.000 0.505 92 D N -0.304 120.171 120.400 0.125 0.000 2.144 92 D HA -0.159 4.483 4.640 0.003 0.000 0.199 92 D C 2.269 178.634 176.300 0.108 0.000 0.984 92 D CA 1.432 55.460 54.000 0.046 0.000 0.834 92 D CB -0.600 40.264 40.800 0.106 0.000 0.955 92 D HN 0.455 nan 8.370 nan 0.000 0.465 93 A N -0.055 122.900 122.820 0.224 0.000 1.933 93 A HA -0.212 4.109 4.320 0.003 0.000 0.218 93 A C 2.162 180.007 177.584 0.435 0.000 1.175 93 A CA 1.221 53.499 52.037 0.401 0.000 0.628 93 A CB -0.946 18.315 19.000 0.435 0.000 0.814 93 A HN 0.369 nan 8.150 nan 0.000 0.444 94 Y N 0.655 121.071 120.300 0.194 0.000 2.145 94 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 94 Y C 2.343 178.241 175.900 -0.003 0.000 1.145 94 Y CA 2.115 60.295 58.100 0.133 0.000 1.148 94 Y CB -0.116 38.365 38.460 0.036 0.000 0.981 94 Y HN 0.302 nan 8.280 nan 0.000 0.507 95 E N 0.038 120.160 120.200 -0.130 0.000 2.085 95 E HA -0.186 4.165 4.350 0.003 0.000 0.194 95 E C 2.170 178.734 176.600 -0.061 0.000 0.994 95 E CA 1.036 57.325 56.400 -0.185 0.000 0.801 95 E CB -0.439 29.126 29.700 -0.226 0.000 0.743 95 E HN 0.392 nan 8.360 nan 0.000 0.453 96 L N 1.322 122.562 121.223 0.027 0.000 1.994 96 L HA -0.183 4.159 4.340 0.003 0.000 0.208 96 L C 2.386 179.318 176.870 0.103 0.000 1.071 96 L CA 1.623 56.505 54.840 0.069 0.000 0.745 96 L CB -1.140 40.979 42.059 0.100 0.000 0.892 96 L HN 0.031 nan 8.230 nan 0.000 0.431 97 K N -0.698 119.794 120.400 0.154 0.000 2.074 97 K HA -0.224 4.098 4.320 0.003 0.000 0.209 97 K C 2.077 178.567 176.600 -0.183 0.000 1.048 97 K CA 1.691 57.911 56.287 -0.111 0.000 0.926 97 K CB -0.314 31.743 32.500 -0.739 0.000 0.713 97 K HN 0.406 nan 8.250 nan 0.000 0.444 98 H N -1.201 117.693 119.070 -0.293 0.000 2.529 98 H HA 0.221 4.778 4.556 0.001 0.000 0.277 98 H C 1.421 176.680 175.328 -0.114 0.000 0.999 98 H CA 1.000 56.906 56.048 -0.236 0.000 1.256 98 H CB 0.058 29.629 29.762 -0.318 0.000 1.402 98 H HN 0.341 nan 8.280 nan 0.000 0.566 99 A N -0.108 122.720 122.820 0.012 0.000 2.072 99 A HA 0.081 4.403 4.320 0.003 0.000 0.216 99 A C 2.020 179.597 177.584 -0.011 0.000 1.156 99 A CA 0.461 52.502 52.037 0.006 0.000 0.701 99 A CB -0.166 18.836 19.000 0.003 0.000 0.816 99 A HN 0.313 nan 8.150 nan 0.000 0.458 100 L N -0.736 120.471 121.223 -0.027 0.000 2.145 100 L HA 0.081 4.422 4.340 0.003 0.000 0.201 100 L C 1.316 178.154 176.870 -0.052 0.000 1.075 100 L CA 0.277 55.101 54.840 -0.027 0.000 0.773 100 L CB -0.285 41.771 42.059 -0.005 0.000 0.936 100 L HN 0.225 nan 8.230 nan 0.000 0.451 101 K N 0.574 120.911 120.400 -0.105 0.000 2.508 101 K HA 0.138 4.460 4.320 0.003 0.000 0.273 101 K C 0.579 177.120 176.600 -0.099 0.000 0.964 101 K CA 0.860 57.065 56.287 -0.138 0.000 0.948 101 K CB 0.065 32.408 32.500 -0.262 0.000 0.917 101 K HN 0.249 nan 8.250 nan 0.000 0.512 102 G N 0.806 109.554 108.800 -0.086 0.000 2.806 102 G HA2 -0.230 3.732 3.960 0.003 0.000 0.236 102 G HA3 -0.230 3.732 3.960 0.003 0.000 0.236 102 G C -0.431 174.445 174.900 -0.040 0.000 1.387 102 G CA -0.341 44.722 45.100 -0.061 0.000 0.884 102 G HN 0.933 nan 8.290 nan 0.000 0.560 103 A N 0.147 122.948 122.820 -0.031 0.000 2.511 103 A HA 0.709 5.030 4.320 0.003 0.000 0.242 103 A C 1.979 179.553 177.584 -0.017 0.000 1.069 103 A CA 2.063 54.087 52.037 -0.021 0.000 0.763 103 A CB -0.297 18.692 19.000 -0.018 0.000 1.001 103 A HN 2.958 nan 8.150 nan 0.000 0.498 104 G N 0.773 109.566 108.800 -0.012 0.000 2.569 104 G HA2 0.132 4.093 3.960 0.003 0.000 0.259 104 G HA3 0.132 4.093 3.960 0.003 0.000 0.259 104 G C 0.078 174.975 174.900 -0.005 0.000 1.263 104 G CA 0.226 45.322 45.100 -0.007 0.000 0.928 104 G HN 1.944 nan 8.290 nan 0.000 0.572 105 T N -0.488 114.067 114.554 0.001 0.000 2.977 105 T HA 0.417 4.768 4.350 0.003 0.000 0.345 105 T C -0.615 174.092 174.700 0.012 0.000 1.562 105 T CA -0.039 62.066 62.100 0.008 0.000 1.090 105 T CB 1.363 70.245 68.868 0.023 0.000 1.383 105 T HN 0.876 nan 8.240 nan 0.000 0.484 106 N N 1.712 120.421 118.700 0.015 0.000 2.645 106 N HA 0.177 4.918 4.740 0.003 0.000 0.233 106 N C 0.701 176.226 175.510 0.026 0.000 1.058 106 N CA -0.297 52.761 53.050 0.013 0.000 0.942 106 N CB 0.614 39.108 38.487 0.013 0.000 1.210 106 N HN 0.459 nan 8.380 nan 0.000 0.512 107 E N 1.802 122.020 120.200 0.030 0.000 2.153 107 E HA -0.235 4.116 4.350 0.003 0.000 0.194 107 E C 1.700 178.340 176.600 0.066 0.000 0.988 107 E CA 1.044 57.488 56.400 0.073 0.000 0.811 107 E CB 0.156 29.836 29.700 -0.033 0.000 0.746 107 E HN 0.550 nan 8.360 nan 0.000 0.466 108 K N 0.695 121.105 120.400 0.016 0.000 2.032 108 K HA -0.184 4.138 4.320 0.003 0.000 0.209 108 K C 1.899 178.517 176.600 0.029 0.000 1.048 108 K CA 1.578 57.876 56.287 0.018 0.000 0.927 108 K CB -0.077 32.420 32.500 -0.006 0.000 0.712 108 K HN 0.035 nan 8.250 nan 0.000 0.441 109 V N 1.378 121.289 119.914 -0.004 0.000 2.358 109 V HA -0.231 3.890 4.120 0.003 0.000 0.246 109 V C 2.354 178.460 176.094 0.021 0.000 1.047 109 V CA 1.164 63.450 62.300 -0.023 0.000 1.035 109 V CB -0.415 31.361 31.823 -0.078 0.000 0.658 109 V HN 0.247 nan 8.190 nan 0.000 0.452 110 L N 0.144 121.393 121.223 0.043 0.000 1.990 110 L HA -0.197 4.145 4.340 0.003 0.000 0.213 110 L C 2.666 179.578 176.870 0.070 0.000 1.072 110 L CA 2.515 57.386 54.840 0.052 0.000 0.755 110 L CB -1.477 40.636 42.059 0.090 0.000 0.889 110 L HN 0.332 nan 8.230 nan 0.000 0.432 111 T N -1.214 113.420 114.554 0.134 0.000 2.684 111 T HA -0.255 4.097 4.350 0.003 0.000 0.267 111 T C 1.815 176.579 174.700 0.107 0.000 1.036 111 T CA 1.623 63.802 62.100 0.131 0.000 1.148 111 T CB -0.151 68.813 68.868 0.160 0.000 0.863 111 T HN 0.406 nan 8.240 nan 0.000 0.436 112 E N 0.320 120.605 120.200 0.140 0.000 2.031 112 E HA -0.106 4.246 4.350 0.003 0.000 0.193 112 E C 2.227 178.930 176.600 0.171 0.000 0.994 112 E CA 1.103 57.632 56.400 0.216 0.000 0.800 112 E CB -0.172 29.619 29.700 0.150 0.000 0.752 112 E HN 0.478 nan 8.360 nan 0.000 0.447 113 I N 0.727 121.354 120.570 0.095 0.000 2.286 113 I HA -0.234 3.937 4.170 0.003 0.000 0.245 113 I C 2.403 178.551 176.117 0.053 0.000 1.104 113 I CA 0.773 62.118 61.300 0.076 0.000 1.397 113 I CB -0.123 37.903 38.000 0.043 0.000 1.072 113 I HN 0.185 nan 8.210 nan 0.000 0.417 114 I N 0.747 121.331 120.570 0.023 0.000 2.394 114 I HA -0.223 3.948 4.170 0.003 0.000 0.251 114 I C 2.647 178.758 176.117 -0.009 0.000 1.136 114 I CA 1.142 62.439 61.300 -0.005 0.000 1.425 114 I CB -0.354 37.623 38.000 -0.039 0.000 1.079 114 I HN 0.169 nan 8.210 nan 0.000 0.425 115 A N 0.308 123.119 122.820 -0.015 0.000 2.021 115 A HA -0.101 4.220 4.320 0.003 0.000 0.216 115 A C 2.327 179.877 177.584 -0.056 0.000 1.163 115 A CA 1.467 53.461 52.037 -0.072 0.000 0.676 115 A CB -0.371 18.526 19.000 -0.170 0.000 0.818 115 A HN 0.475 nan 8.150 nan 0.000 0.453 116 S N -1.462 114.259 115.700 0.035 0.000 2.535 116 S HA 0.293 4.764 4.470 0.003 0.000 0.214 116 S C 0.633 175.288 174.600 0.092 0.000 0.980 116 S CA -0.415 57.844 58.200 0.099 0.000 0.907 116 S CB 0.068 63.432 63.200 0.273 0.000 0.790 116 S HN 0.268 nan 8.310 nan 0.000 0.510 117 R N 3.478 124.019 120.500 0.069 0.000 2.404 117 R HA 0.461 4.803 4.340 0.003 0.000 0.291 117 R C 0.565 176.893 176.300 0.047 0.000 1.025 117 R CA -0.182 55.956 56.100 0.064 0.000 0.991 117 R CB 0.699 31.034 30.300 0.059 0.000 1.053 117 R HN 0.461 nan 8.270 nan 0.000 0.479 118 T N 0.071 114.654 114.554 0.048 0.000 2.802 118 T HA 0.139 4.491 4.350 0.003 0.000 0.305 118 T C -1.613 173.106 174.700 0.031 0.000 1.053 118 T CA -1.288 60.835 62.100 0.039 0.000 1.058 118 T CB 0.682 69.575 68.868 0.041 0.000 0.988 118 T HN 0.295 nan 8.240 nan 0.000 0.539 119 P HA -0.116 nan 4.420 nan 0.000 0.216 119 P C 1.547 178.860 177.300 0.022 0.000 1.150 119 P CA 0.989 64.100 63.100 0.019 0.000 0.843 119 P CB 0.066 31.775 31.700 0.016 0.000 0.787 120 E N -0.032 120.184 120.200 0.025 0.000 2.072 120 E HA -0.214 4.138 4.350 0.003 0.000 0.191 120 E C 1.762 178.382 176.600 0.033 0.000 0.985 120 E CA 1.141 57.557 56.400 0.027 0.000 0.801 120 E CB -0.112 29.605 29.700 0.027 0.000 0.750 120 E HN 0.337 nan 8.360 nan 0.000 0.452 121 E N 0.358 120.580 120.200 0.038 0.000 2.072 121 E HA -0.144 4.208 4.350 0.003 0.000 0.191 121 E C 2.350 178.977 176.600 0.045 0.000 0.985 121 E CA 0.737 57.166 56.400 0.047 0.000 0.801 121 E CB -0.025 29.708 29.700 0.055 0.000 0.750 121 E HN 0.277 nan 8.360 nan 0.000 0.452 122 L N 0.574 121.818 121.223 0.034 0.000 2.083 122 L HA -0.181 4.160 4.340 0.003 0.000 0.209 122 L C 2.544 179.428 176.870 0.023 0.000 1.083 122 L CA 1.177 56.032 54.840 0.024 0.000 0.752 122 L CB -0.308 41.758 42.059 0.011 0.000 0.899 122 L HN 0.059 nan 8.230 nan 0.000 0.433 123 R N -0.158 120.357 120.500 0.024 0.000 2.081 123 R HA -0.118 4.223 4.340 0.003 0.000 0.235 123 R C 2.444 178.765 176.300 0.035 0.000 1.131 123 R CA 1.313 57.428 56.100 0.025 0.000 0.960 123 R CB -0.483 29.830 30.300 0.022 0.000 0.856 123 R HN 0.341 nan 8.270 nan 0.000 0.436 124 A N 1.104 123.948 122.820 0.041 0.000 1.898 124 A HA -0.116 4.205 4.320 0.003 0.000 0.216 124 A C 2.147 179.771 177.584 0.067 0.000 1.181 124 A CA 1.120 53.186 52.037 0.049 0.000 0.620 124 A CB -0.417 18.612 19.000 0.048 0.000 0.819 124 A HN 0.168 nan 8.150 nan 0.000 0.442 125 I N -0.384 120.230 120.570 0.073 0.000 2.179 125 I HA -0.279 3.892 4.170 0.003 0.000 0.242 125 I C 2.446 178.635 176.117 0.119 0.000 1.088 125 I CA 1.571 62.933 61.300 0.103 0.000 1.357 125 I CB -0.226 37.825 38.000 0.085 0.000 1.051 125 I HN 0.275 nan 8.210 nan 0.000 0.409 126 K N 0.103 120.543 120.400 0.068 0.000 2.103 126 K HA -0.277 4.044 4.320 0.003 0.000 0.207 126 K C 2.146 178.813 176.600 0.113 0.000 1.048 126 K CA 1.508 57.832 56.287 0.061 0.000 0.930 126 K CB -0.207 32.303 32.500 0.017 0.000 0.716 126 K HN 0.397 nan 8.250 nan 0.000 0.444 127 Q N 0.674 120.527 119.800 0.087 0.000 2.016 127 Q HA -0.136 4.206 4.340 0.003 0.000 0.200 127 Q C 2.092 178.144 176.000 0.087 0.000 0.978 127 Q CA 1.334 57.183 55.803 0.076 0.000 0.833 127 Q CB 0.159 28.928 28.738 0.052 0.000 0.895 127 Q HN 0.088 nan 8.270 nan 0.000 0.427 128 V N 0.322 120.291 119.914 0.092 0.000 2.343 128 V HA -0.275 3.846 4.120 0.003 0.000 0.247 128 V C 2.001 178.136 176.094 0.068 0.000 1.051 128 V CA 2.022 64.360 62.300 0.064 0.000 1.036 128 V CB -0.830 31.038 31.823 0.075 0.000 0.654 128 V HN 0.476 nan 8.190 nan 0.000 0.451 129 Y N 0.920 121.254 120.300 0.055 0.000 2.114 129 Y HA -0.267 4.284 4.550 0.002 0.000 0.282 129 Y C 2.700 178.665 175.900 0.108 0.000 1.165 129 Y CA 2.238 60.431 58.100 0.155 0.000 1.148 129 Y CB -0.122 38.455 38.460 0.195 0.000 0.972 129 Y HN 0.264 nan 8.280 nan 0.000 0.504 130 E N 0.023 120.389 120.200 0.278 0.000 2.031 130 E HA -0.292 4.060 4.350 0.003 0.000 0.193 130 E C 2.220 178.837 176.600 0.028 0.000 0.994 130 E CA 1.612 58.112 56.400 0.167 0.000 0.800 130 E CB -0.267 29.514 29.700 0.134 0.000 0.752 130 E HN 0.641 nan 8.360 nan 0.000 0.447 131 E N 0.348 120.543 120.200 -0.008 0.000 2.085 131 E HA -0.241 4.110 4.350 0.003 0.000 0.194 131 E C 1.902 178.413 176.600 -0.148 0.000 0.994 131 E CA 1.343 57.710 56.400 -0.055 0.000 0.801 131 E CB 0.109 29.787 29.700 -0.037 0.000 0.743 131 E HN 0.017 nan 8.360 nan 0.000 0.453 132 E N -0.941 119.076 120.200 -0.305 0.000 2.112 132 E HA -0.092 4.259 4.350 0.003 0.000 0.190 132 E C 0.844 177.056 176.600 -0.648 0.000 0.979 132 E CA 1.054 57.105 56.400 -0.582 0.000 0.814 132 E CB 0.078 29.190 29.700 -0.980 0.000 0.762 132 E HN 0.372 nan 8.360 nan 0.000 0.460 133 Y N -2.001 118.202 120.300 -0.162 0.000 2.481 133 Y HA 0.374 4.931 4.550 0.011 0.000 0.247 133 Y C 1.582 177.421 175.900 -0.100 0.000 1.151 133 Y CA 0.201 58.184 58.100 -0.195 0.000 1.238 133 Y CB 0.879 39.065 38.460 -0.456 0.000 1.179 133 Y HN 0.120 nan 8.280 nan 0.000 0.524 134 G N -0.124 108.698 108.800 0.036 0.000 2.347 134 G HA2 -0.333 3.628 3.960 0.003 0.000 0.247 134 G HA3 -0.333 3.628 3.960 0.003 0.000 0.247 134 G C 0.690 175.643 174.900 0.090 0.000 1.037 134 G CA 0.625 45.755 45.100 0.052 0.000 0.622 134 G HN 0.409 nan 8.290 nan 0.000 0.521 135 S N -0.569 115.216 115.700 0.142 0.000 2.718 135 S HA 0.689 5.161 4.470 0.003 0.000 0.300 135 S C 0.430 175.202 174.600 0.287 0.000 1.117 135 S CA 0.801 59.106 58.200 0.176 0.000 1.002 135 S CB 1.571 64.871 63.200 0.166 0.000 1.092 135 S HN 1.205 nan 8.310 nan 0.000 0.542 136 S N 2.038 117.855 115.700 0.195 0.000 2.528 136 S HA 0.170 4.642 4.470 0.003 0.000 0.277 136 S C 1.192 175.841 174.600 0.082 0.000 1.297 136 S CA -0.708 57.576 58.200 0.140 0.000 1.052 136 S CB 0.398 63.638 63.200 0.066 0.000 0.917 136 S HN 0.669 nan 8.310 nan 0.000 0.492 137 L N 5.413 126.565 121.223 -0.118 0.000 2.012 137 L HA -0.052 4.289 4.340 0.003 0.000 0.210 137 L C 2.277 178.992 176.870 -0.257 0.000 1.073 137 L CA 2.315 56.826 54.840 -0.548 0.000 0.748 137 L CB -1.151 40.517 42.059 -0.652 0.000 0.891 137 L HN 0.967 nan 8.230 nan 0.000 0.431 138 E N -0.884 119.230 120.200 -0.143 0.000 2.085 138 E HA -0.262 4.089 4.350 0.003 0.000 0.194 138 E C 1.656 178.219 176.600 -0.063 0.000 0.994 138 E CA 1.599 57.943 56.400 -0.094 0.000 0.801 138 E CB -0.012 29.652 29.700 -0.059 0.000 0.743 138 E HN 0.586 nan 8.360 nan 0.000 0.453 139 D N 0.371 120.753 120.400 -0.030 0.000 2.183 139 D HA -0.116 4.526 4.640 0.003 0.000 0.203 139 D C 1.435 177.730 176.300 -0.008 0.000 0.969 139 D CA 0.779 54.773 54.000 -0.009 0.000 0.842 139 D CB -0.215 40.594 40.800 0.016 0.000 0.957 139 D HN 0.197 nan 8.370 nan 0.000 0.484 140 D N 0.053 120.453 120.400 -0.001 0.000 2.149 140 D HA -0.073 4.569 4.640 0.003 0.000 0.201 140 D C 2.276 178.558 176.300 -0.031 0.000 0.972 140 D CA 0.251 54.256 54.000 0.008 0.000 0.835 140 D CB -0.084 40.757 40.800 0.069 0.000 0.966 140 D HN 0.043 nan 8.370 nan 0.000 0.476 141 V N 0.602 120.472 119.914 -0.073 0.000 2.261 141 V HA -0.201 3.921 4.120 0.003 0.000 0.246 141 V C 2.635 178.692 176.094 -0.062 0.000 1.047 141 V CA 1.057 63.307 62.300 -0.083 0.000 1.015 141 V CB -0.399 31.349 31.823 -0.126 0.000 0.642 141 V HN 0.056 nan 8.190 nan 0.000 0.446 142 V N 0.825 120.705 119.914 -0.057 0.000 2.392 142 V HA -0.208 3.913 4.120 0.003 0.000 0.249 142 V C 2.539 178.617 176.094 -0.027 0.000 1.059 142 V CA 2.151 64.424 62.300 -0.044 0.000 1.051 142 V CB -1.223 30.576 31.823 -0.040 0.000 0.658 142 V HN 0.645 nan 8.190 nan 0.000 0.455 143 G N -1.000 107.788 108.800 -0.020 0.000 2.471 143 G HA2 -0.192 3.769 3.960 0.003 0.000 0.219 143 G HA3 -0.192 3.769 3.960 0.003 0.000 0.219 143 G C 1.030 175.926 174.900 -0.007 0.000 1.125 143 G CA 1.005 46.099 45.100 -0.011 0.000 0.775 143 G HN 0.574 nan 8.290 nan 0.000 0.548 144 D N -1.202 119.195 120.400 -0.006 0.000 2.449 144 D HA 0.161 4.802 4.640 0.003 0.000 0.210 144 D C 1.147 177.465 176.300 0.031 0.000 1.094 144 D CA 0.444 54.449 54.000 0.008 0.000 0.846 144 D CB 0.815 41.619 40.800 0.007 0.000 1.003 144 D HN 0.350 nan 8.370 nan 0.000 0.504 145 T N -2.959 111.612 114.554 0.028 0.000 2.942 145 T HA 0.725 5.076 4.350 0.003 0.000 0.289 145 T C -0.142 174.588 174.700 0.050 0.000 1.044 145 T CA -0.782 61.367 62.100 0.081 0.000 1.023 145 T CB 2.219 71.117 68.868 0.050 0.000 1.123 145 T HN -0.177 nan 8.240 nan 0.000 0.512 146 S N -1.055 114.696 115.700 0.085 0.000 2.661 146 S HA 0.801 5.273 4.470 0.003 0.000 0.285 146 S C 0.495 175.117 174.600 0.036 0.000 1.138 146 S CA 0.498 58.716 58.200 0.029 0.000 0.855 146 S CB 0.812 64.025 63.200 0.021 0.000 1.136 146 S HN 2.046 nan 8.310 nan 0.000 0.484 147 G N 1.652 110.420 108.800 -0.053 0.000 2.601 147 G HA2 -0.294 3.668 3.960 0.003 0.000 0.261 147 G HA3 -0.294 3.668 3.960 0.003 0.000 0.261 147 G C 0.128 174.941 174.900 -0.145 0.000 1.289 147 G CA 0.844 45.860 45.100 -0.139 0.000 0.920 147 G HN 0.808 nan 8.290 nan 0.000 0.571 148 Y N -0.732 119.613 120.300 0.075 0.000 2.421 148 Y HA 0.047 4.598 4.550 0.002 0.000 0.292 148 Y C 2.530 178.491 175.900 0.102 0.000 1.136 148 Y CA 1.866 60.006 58.100 0.066 0.000 1.255 148 Y CB -0.522 37.978 38.460 0.066 0.000 0.991 148 Y HN 0.581 nan 8.280 nan 0.000 0.552 149 Y N 1.187 121.569 120.300 0.137 0.000 2.181 149 Y HA -0.313 4.239 4.550 0.003 0.000 0.288 149 Y C 2.554 178.480 175.900 0.042 0.000 1.146 149 Y CA 2.066 60.212 58.100 0.077 0.000 1.164 149 Y CB -0.637 37.848 38.460 0.043 0.000 0.982 149 Y HN 0.215 nan 8.280 nan 0.000 0.515 150 Q N -0.193 119.574 119.800 -0.055 0.000 2.050 150 Q HA -0.255 4.086 4.340 0.003 0.000 0.202 150 Q C 2.254 178.182 176.000 -0.120 0.000 0.980 150 Q CA 1.797 57.511 55.803 -0.149 0.000 0.840 150 Q CB -0.077 28.621 28.738 -0.067 0.000 0.898 150 Q HN 0.305 nan 8.270 nan 0.000 0.424 151 R N 0.190 120.667 120.500 -0.038 0.000 2.083 151 R HA -0.152 4.189 4.340 0.003 0.000 0.237 151 R C 2.168 178.470 176.300 0.003 0.000 1.137 151 R CA 2.023 58.126 56.100 0.004 0.000 0.951 151 R CB -0.620 29.735 30.300 0.093 0.000 0.851 151 R HN 0.369 nan 8.270 nan 0.000 0.434 152 M N -0.412 119.201 119.600 0.022 0.000 2.117 152 M HA -0.097 4.385 4.480 0.003 0.000 0.262 152 M C 1.505 177.766 176.300 -0.064 0.000 1.065 152 M CA 1.517 56.827 55.300 0.018 0.000 1.114 152 M CB -0.195 32.446 32.600 0.068 0.000 1.361 152 M HN 0.117 nan 8.290 nan 0.000 0.408 153 L N -0.672 120.446 121.223 -0.177 0.000 2.083 153 L HA -0.132 4.210 4.340 0.003 0.000 0.209 153 L C 2.305 179.098 176.870 -0.127 0.000 1.083 153 L CA 1.350 56.064 54.840 -0.209 0.000 0.752 153 L CB -0.856 40.977 42.059 -0.376 0.000 0.899 153 L HN 0.198 nan 8.230 nan 0.000 0.433 154 V N -1.795 118.057 119.914 -0.102 0.000 2.307 154 V HA -0.237 3.884 4.120 0.003 0.000 0.245 154 V C 2.431 178.499 176.094 -0.042 0.000 1.045 154 V CA 1.310 63.569 62.300 -0.070 0.000 1.024 154 V CB -0.369 31.419 31.823 -0.057 0.000 0.651 154 V HN 0.210 nan 8.190 nan 0.000 0.449 155 V N 0.073 119.972 119.914 -0.024 0.000 2.231 155 V HA -0.326 3.796 4.120 0.003 0.000 0.248 155 V C 2.360 178.450 176.094 -0.007 0.000 1.054 155 V CA 2.400 64.698 62.300 -0.003 0.000 1.015 155 V CB -0.605 31.231 31.823 0.022 0.000 0.638 155 V HN 0.448 nan 8.190 nan 0.000 0.444 156 L N -1.111 120.104 121.223 -0.014 0.000 2.083 156 L HA -0.184 4.158 4.340 0.003 0.000 0.209 156 L C 2.317 179.172 176.870 -0.024 0.000 1.083 156 L CA 0.965 55.795 54.840 -0.015 0.000 0.752 156 L CB -0.494 41.548 42.059 -0.028 0.000 0.899 156 L HN 0.317 nan 8.230 nan 0.000 0.433 157 L N -0.396 120.802 121.223 -0.041 0.000 2.465 157 L HA -0.118 4.223 4.340 0.003 0.000 0.224 157 L C 2.334 179.187 176.870 -0.029 0.000 1.145 157 L CA 1.333 56.145 54.840 -0.045 0.000 0.834 157 L CB -0.729 41.288 42.059 -0.070 0.000 0.944 157 L HN 0.272 nan 8.230 nan 0.000 0.451 158 Q N -0.100 119.687 119.800 -0.020 0.000 2.488 158 Q HA 0.141 4.483 4.340 0.003 0.000 0.211 158 Q C 1.368 177.365 176.000 -0.005 0.000 0.967 158 Q CA 0.701 56.497 55.803 -0.012 0.000 0.926 158 Q CB -0.486 28.247 28.738 -0.008 0.000 0.992 158 Q HN 0.395 nan 8.270 nan 0.000 0.506 159 A N 1.610 124.428 122.820 -0.004 0.000 2.704 159 A HA -0.210 4.112 4.320 0.003 0.000 0.299 159 A C 0.253 177.840 177.584 0.004 0.000 1.507 159 A CA 0.827 52.866 52.037 0.002 0.000 0.776 159 A CB -2.061 16.941 19.000 0.004 0.000 1.027 159 A HN 0.384 nan 8.150 nan 0.000 0.475 160 N N -0.107 118.595 118.700 0.003 0.000 2.660 160 N HA 0.131 4.873 4.740 0.003 0.000 0.316 160 N C -0.089 175.421 175.510 0.000 0.000 1.774 160 N CA -0.250 52.801 53.050 0.001 0.000 0.946 160 N CB 0.414 38.901 38.487 -0.001 0.000 1.322 160 N HN 0.662 nan 8.380 nan 0.000 0.492 161 R N 0.124 120.626 120.500 0.003 0.000 2.582 161 R HA 0.197 4.538 4.340 0.003 0.000 0.271 161 R C -0.227 176.067 176.300 -0.009 0.000 1.078 161 R CA -0.513 55.587 56.100 -0.001 0.000 1.127 161 R CB 0.846 31.150 30.300 0.007 0.000 1.038 161 R HN 0.098 nan 8.270 nan 0.000 0.500 162 D N 2.849 123.235 120.400 -0.023 0.000 2.390 162 D HA 0.046 4.688 4.640 0.003 0.000 0.236 162 D C -1.869 174.422 176.300 -0.014 0.000 1.189 162 D CA -0.885 53.098 54.000 -0.028 0.000 0.887 162 D CB 0.195 40.962 40.800 -0.055 0.000 1.198 162 D HN 0.283 nan 8.370 nan 0.000 0.444 163 P HA 0.057 nan 4.420 nan 0.000 0.272 163 P C -0.596 176.705 177.300 0.003 0.000 1.223 163 P CA -0.302 62.797 63.100 -0.001 0.000 0.784 163 P CB 0.740 32.441 31.700 0.000 0.000 0.923 164 D N 1.395 121.800 120.400 0.008 0.000 2.374 164 D HA 0.352 4.994 4.640 0.003 0.000 0.240 164 D C 0.588 176.895 176.300 0.012 0.000 1.229 164 D CA 0.284 54.291 54.000 0.013 0.000 0.895 164 D CB 0.999 41.806 40.800 0.012 0.000 1.046 164 D HN 0.446 nan 8.370 nan 0.000 0.498 165 A N 2.033 124.863 122.820 0.015 0.000 1.717 165 A HA 0.350 4.671 4.320 0.003 0.000 0.130 165 A C 0.984 178.579 177.584 0.018 0.000 1.521 165 A CA 0.116 52.161 52.037 0.013 0.000 2.623 165 A CB -0.432 18.573 19.000 0.009 0.000 2.723 165 A HN 0.402 nan 8.150 nan 0.000 1.296 166 G N 0.989 109.801 108.800 0.019 0.000 2.563 166 G HA2 0.415 4.377 3.960 0.003 0.000 0.295 166 G HA3 0.415 4.377 3.960 0.003 0.000 0.295 166 G C -0.095 174.834 174.900 0.048 0.000 0.874 166 G CA 0.237 45.352 45.100 0.025 0.000 1.642 166 G HN 0.630 nan 8.290 nan 0.000 0.483 167 I N 2.473 123.068 120.570 0.042 0.000 2.278 167 I HA 0.053 4.224 4.170 0.003 0.000 0.300 167 I C -0.075 176.065 176.117 0.039 0.000 1.174 167 I CA -0.597 60.733 61.300 0.049 0.000 1.347 167 I CB 0.310 38.317 38.000 0.011 0.000 1.473 167 I HN 0.210 nan 8.210 nan 0.000 0.595 168 D N 6.053 126.499 120.400 0.076 0.000 2.435 168 D HA -0.050 4.592 4.640 0.003 0.000 0.230 168 D C 1.135 177.460 176.300 0.042 0.000 1.215 168 D CA 0.252 54.287 54.000 0.058 0.000 0.947 168 D CB 0.631 41.474 40.800 0.072 0.000 1.048 168 D HN 0.636 nan 8.370 nan 0.000 0.512 169 E N 2.511 122.714 120.200 0.005 0.000 2.267 169 E HA -0.230 4.121 4.350 0.003 0.000 0.197 169 E C 1.544 178.139 176.600 -0.010 0.000 0.998 169 E CA 0.917 57.304 56.400 -0.022 0.000 0.830 169 E CB 0.234 29.920 29.700 -0.024 0.000 0.751 169 E HN 0.576 nan 8.360 nan 0.000 0.491 170 A N 0.472 123.298 122.820 0.010 0.000 1.929 170 A HA -0.196 4.125 4.320 0.003 0.000 0.216 170 A C 2.032 179.636 177.584 0.034 0.000 1.176 170 A CA 1.361 53.407 52.037 0.015 0.000 0.628 170 A CB -0.322 18.687 19.000 0.016 0.000 0.816 170 A HN 0.305 nan 8.150 nan 0.000 0.444 171 Q N -0.556 119.284 119.800 0.067 0.000 2.311 171 Q HA -0.012 4.330 4.340 0.003 0.000 0.203 171 Q C 1.779 177.871 176.000 0.153 0.000 0.954 171 Q CA 0.936 56.815 55.803 0.126 0.000 0.885 171 Q CB -0.039 28.799 28.738 0.166 0.000 0.963 171 Q HN 0.415 nan 8.270 nan 0.000 0.471 172 V N 1.067 120.992 119.914 0.018 0.000 2.295 172 V HA -0.243 3.879 4.120 0.003 0.000 0.246 172 V C 2.177 178.243 176.094 -0.046 0.000 1.049 172 V CA 1.806 64.005 62.300 -0.169 0.000 1.024 172 V CB -0.432 31.247 31.823 -0.240 0.000 0.648 172 V HN 0.387 nan 8.190 nan 0.000 0.447 173 E N -0.237 119.951 120.200 -0.019 0.000 2.038 173 E HA -0.307 4.045 4.350 0.003 0.000 0.195 173 E C 2.254 178.867 176.600 0.022 0.000 1.000 173 E CA 1.806 58.202 56.400 -0.006 0.000 0.803 173 E CB -0.223 29.472 29.700 -0.008 0.000 0.750 173 E HN 0.654 nan 8.360 nan 0.000 0.448 174 Q N 0.309 120.131 119.800 0.037 0.000 2.050 174 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 174 Q C 1.584 177.629 176.000 0.076 0.000 0.980 174 Q CA 1.645 57.480 55.803 0.052 0.000 0.840 174 Q CB 0.099 28.869 28.738 0.053 0.000 0.898 174 Q HN 0.163 nan 8.270 nan 0.000 0.424 175 D N -0.279 120.179 120.400 0.096 0.000 2.183 175 D HA -0.072 4.570 4.640 0.003 0.000 0.203 175 D C 1.600 177.981 176.300 0.136 0.000 0.969 175 D CA 1.110 55.181 54.000 0.118 0.000 0.842 175 D CB -0.162 40.743 40.800 0.176 0.000 0.957 175 D HN 0.345 nan 8.370 nan 0.000 0.484 176 A N 0.720 123.614 122.820 0.124 0.000 1.969 176 A HA -0.186 4.135 4.320 0.003 0.000 0.218 176 A C 2.116 179.817 177.584 0.195 0.000 1.169 176 A CA 1.110 53.256 52.037 0.182 0.000 0.635 176 A CB -0.304 18.758 19.000 0.104 0.000 0.810 176 A HN 0.051 nan 8.150 nan 0.000 0.445 177 Q N -0.393 119.483 119.800 0.128 0.000 2.020 177 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 177 Q C 2.529 178.642 176.000 0.187 0.000 0.982 177 Q CA 1.724 57.616 55.803 0.148 0.000 0.838 177 Q CB -0.781 28.011 28.738 0.089 0.000 0.899 177 Q HN 0.613 nan 8.270 nan 0.000 0.423 178 A N 0.871 123.780 122.820 0.147 0.000 1.873 178 A HA -0.209 4.112 4.320 0.003 0.000 0.218 178 A C 2.081 179.771 177.584 0.177 0.000 1.193 178 A CA 1.596 53.717 52.037 0.139 0.000 0.629 178 A CB -0.751 18.323 19.000 0.124 0.000 0.826 178 A HN 0.322 nan 8.150 nan 0.000 0.447 179 L N -1.803 119.567 121.223 0.245 0.000 2.131 179 L HA -0.101 4.240 4.340 0.003 0.000 0.210 179 L C 2.243 179.348 176.870 0.392 0.000 1.092 179 L CA 1.549 56.589 54.840 0.333 0.000 0.759 179 L CB -1.380 40.926 42.059 0.412 0.000 0.903 179 L HN 0.526 nan 8.230 nan 0.000 0.435 180 F N 0.544 120.648 119.950 0.257 0.000 2.075 180 F HA -0.239 4.289 4.527 0.002 0.000 0.297 180 F C 2.554 178.348 175.800 -0.010 0.000 1.113 180 F CA 1.671 59.725 58.000 0.091 0.000 1.218 180 F CB -0.416 38.504 39.000 -0.134 0.000 0.984 180 F HN 0.169 nan 8.300 nan 0.000 0.472 181 Q N -0.001 119.699 119.800 -0.166 0.000 2.084 181 Q HA -0.159 4.183 4.340 0.003 0.000 0.202 181 Q C 2.436 178.254 176.000 -0.303 0.000 0.978 181 Q CA 1.609 57.243 55.803 -0.280 0.000 0.844 181 Q CB -0.550 28.142 28.738 -0.075 0.000 0.898 181 Q HN 0.527 nan 8.270 nan 0.000 0.426 182 A N 0.845 123.511 122.820 -0.256 0.000 1.933 182 A HA -0.097 4.224 4.320 0.003 0.000 0.218 182 A C 2.266 179.236 177.584 -1.024 0.000 1.175 182 A CA 1.562 53.355 52.037 -0.407 0.000 0.628 182 A CB -1.118 17.770 19.000 -0.186 0.000 0.814 182 A HN 0.479 nan 8.150 nan 0.000 0.444 183 G N -0.278 107.835 108.800 -1.145 0.000 2.421 183 G HA2 -0.194 3.767 3.960 0.003 0.000 0.216 183 G HA3 -0.194 3.767 3.960 0.003 0.000 0.216 183 G C 1.296 175.840 174.900 -0.594 0.000 1.171 183 G CA 0.960 45.403 45.100 -1.095 0.000 0.775 183 G HN 0.459 nan 8.290 nan 0.000 0.543 184 E N 0.090 120.007 120.200 -0.472 0.000 2.209 184 E HA -0.066 4.286 4.350 0.003 0.000 0.196 184 E C 1.673 178.109 176.600 -0.273 0.000 0.993 184 E CA 0.508 56.696 56.400 -0.352 0.000 0.819 184 E CB -0.188 29.238 29.700 -0.457 0.000 0.745 184 E HN 0.310 nan 8.360 nan 0.000 0.477 185 L N 0.946 121.984 121.223 -0.309 0.000 2.783 185 L HA 0.113 4.454 4.340 0.003 0.000 0.236 185 L C 0.291 177.044 176.870 -0.195 0.000 1.225 185 L CA 0.038 54.758 54.840 -0.200 0.000 1.026 185 L CB -0.230 41.740 42.059 -0.150 0.000 1.314 185 L HN -0.113 nan 8.230 nan 0.000 0.489 186 K N -0.960 119.273 120.400 -0.279 0.000 2.975 186 K HA -0.271 4.051 4.320 0.003 0.000 0.257 186 K C -0.225 176.352 176.600 -0.038 0.000 1.005 186 K CA 0.854 57.036 56.287 -0.175 0.000 0.738 186 K CB -2.181 30.301 32.500 -0.031 0.000 1.236 186 K HN 0.558 nan 8.250 nan 0.000 0.483 187 W N -2.226 119.066 121.300 -0.013 0.000 4.849 187 W HA -0.238 4.423 4.660 0.003 0.000 0.358 187 W C 1.284 177.935 176.519 0.219 0.000 1.331 187 W CA 0.529 57.891 57.345 0.028 0.000 0.844 187 W CB -1.980 27.380 29.460 -0.167 0.000 2.434 187 W HN 0.461 nan 8.180 nan 0.000 1.458 188 G N -2.106 106.826 108.800 0.220 0.000 2.939 188 G HA2 0.163 4.124 3.960 0.003 0.000 0.216 188 G HA3 0.163 4.124 3.960 0.003 0.000 0.216 188 G C 1.034 176.003 174.900 0.116 0.000 1.125 188 G CA 1.100 46.303 45.100 0.172 0.000 0.766 188 G HN 0.291 nan 8.290 nan 0.000 0.541 189 T N -0.248 114.368 114.554 0.102 0.000 3.252 189 T HA 0.101 4.452 4.350 0.003 0.000 0.233 189 T C 0.487 175.178 174.700 -0.015 0.000 0.975 189 T CA 0.278 62.401 62.100 0.038 0.000 1.318 189 T CB 0.061 68.938 68.868 0.015 0.000 1.014 189 T HN -0.020 nan 8.240 nan 0.000 0.418 190 D N 1.678 122.079 120.400 0.002 0.000 2.896 190 D HA 0.222 4.863 4.640 0.003 0.000 0.240 190 D C 0.700 176.751 176.300 -0.415 0.000 1.193 190 D CA -0.012 53.919 54.000 -0.114 0.000 0.983 190 D CB 0.405 41.191 40.800 -0.024 0.000 1.074 190 D HN 0.287 nan 8.370 nan 0.000 0.496 191 E N 0.449 120.220 120.200 -0.715 0.000 2.070 191 E HA -0.244 4.107 4.350 0.003 0.000 0.197 191 E C 1.641 177.570 176.600 -1.118 0.000 1.004 191 E CA 1.167 56.699 56.400 -1.446 0.000 0.805 191 E CB 0.099 28.883 29.700 -1.526 0.000 0.744 191 E HN 0.465 nan 8.360 nan 0.000 0.451 192 E N 0.434 120.264 120.200 -0.617 0.000 2.130 192 E HA -0.296 4.055 4.350 0.003 0.000 0.196 192 E C 1.653 178.131 176.600 -0.203 0.000 0.998 192 E CA 1.430 57.663 56.400 -0.278 0.000 0.806 192 E CB 0.122 29.752 29.700 -0.117 0.000 0.738 192 E HN -0.045 nan 8.360 nan 0.000 0.459 193 K N -0.143 120.139 120.400 -0.196 0.000 2.001 193 K HA -0.122 4.200 4.320 0.003 0.000 0.208 193 K C 1.847 178.458 176.600 0.017 0.000 1.048 193 K CA 1.679 57.931 56.287 -0.057 0.000 0.932 193 K CB -0.545 31.956 32.500 0.002 0.000 0.715 193 K HN 0.323 nan 8.250 nan 0.000 0.437 194 F N -0.942 119.041 119.950 0.054 0.000 2.456 194 F HA 0.186 4.714 4.527 0.002 0.000 0.298 194 F C 1.588 177.458 175.800 0.117 0.000 1.104 194 F CA 0.350 58.386 58.000 0.060 0.000 1.435 194 F CB -0.828 38.324 39.000 0.253 0.000 1.078 194 F HN -0.138 nan 8.300 nan 0.000 0.546 195 I N 0.934 121.597 120.570 0.155 0.000 2.226 195 I HA -0.256 3.915 4.170 0.003 0.000 0.245 195 I C 2.310 178.519 176.117 0.155 0.000 1.100 195 I CA 1.821 63.247 61.300 0.210 0.000 1.374 195 I CB -0.787 37.240 38.000 0.045 0.000 1.057 195 I HN 0.213 nan 8.210 nan 0.000 0.413 196 T N 1.091 115.686 114.554 0.069 0.000 2.746 196 T HA -0.125 4.227 4.350 0.003 0.000 0.267 196 T C 1.899 176.622 174.700 0.040 0.000 1.039 196 T CA 1.375 63.500 62.100 0.043 0.000 1.142 196 T CB -0.275 68.599 68.868 0.011 0.000 0.866 196 T HN 0.232 nan 8.240 nan 0.000 0.444 197 I N 0.107 120.690 120.570 0.023 0.000 2.142 197 I HA -0.125 4.046 4.170 0.003 0.000 0.240 197 I C 1.991 178.102 176.117 -0.011 0.000 1.078 197 I CA 1.437 62.709 61.300 -0.046 0.000 1.343 197 I CB -0.364 37.560 38.000 -0.127 0.000 1.046 197 I HN 0.138 nan 8.210 nan 0.000 0.405 198 F N 0.605 120.643 119.950 0.148 0.000 2.325 198 F HA -0.017 4.511 4.527 0.002 0.000 0.299 198 F C 2.384 178.225 175.800 0.068 0.000 1.090 198 F CA 1.164 59.235 58.000 0.119 0.000 1.392 198 F CB -1.077 37.984 39.000 0.103 0.000 1.053 198 F HN 0.004 nan 8.300 nan 0.000 0.521 199 G N -2.064 106.866 108.800 0.216 0.000 2.595 199 G HA2 -0.033 3.928 3.960 0.003 0.000 0.213 199 G HA3 -0.033 3.928 3.960 0.003 0.000 0.213 199 G C 1.577 176.517 174.900 0.066 0.000 1.141 199 G CA 0.863 46.035 45.100 0.121 0.000 0.806 199 G HN 0.280 nan 8.290 nan 0.000 0.530 200 T N 0.329 114.910 114.554 0.046 0.000 3.000 200 T HA 0.233 4.585 4.350 0.003 0.000 0.248 200 T C 1.113 175.793 174.700 -0.033 0.000 1.034 200 T CA -0.411 61.691 62.100 0.003 0.000 1.060 200 T CB 0.440 69.305 68.868 -0.006 0.000 0.983 200 T HN -0.033 nan 8.240 nan 0.000 0.482 201 R N 2.903 123.373 120.500 -0.050 0.000 2.707 201 R HA 0.347 4.688 4.340 0.003 0.000 0.270 201 R C 0.833 177.100 176.300 -0.054 0.000 1.083 201 R CA -0.075 55.948 56.100 -0.128 0.000 1.182 201 R CB 0.104 30.296 30.300 -0.180 0.000 1.084 201 R HN 0.400 nan 8.270 nan 0.000 0.528 202 S N -0.805 114.861 115.700 -0.057 0.000 2.600 202 S HA 0.058 4.530 4.470 0.003 0.000 0.265 202 S C 1.498 176.105 174.600 0.011 0.000 1.325 202 S CA -0.837 57.360 58.200 -0.006 0.000 1.002 202 S CB 0.808 64.013 63.200 0.009 0.000 0.921 202 S HN 0.275 nan 8.310 nan 0.000 0.554 203 V N 1.990 121.907 119.914 0.006 0.000 2.427 203 V HA -0.161 3.960 4.120 0.003 0.000 0.248 203 V C 2.873 178.945 176.094 -0.037 0.000 1.051 203 V CA 2.211 64.505 62.300 -0.010 0.000 1.048 203 V CB -1.521 30.306 31.823 0.007 0.000 0.666 203 V HN 1.049 nan 8.190 nan 0.000 0.456 204 S N -0.471 115.222 115.700 -0.012 0.000 2.406 204 S HA -0.248 4.223 4.470 0.003 0.000 0.228 204 S C 1.905 176.485 174.600 -0.033 0.000 1.020 204 S CA 1.478 59.663 58.200 -0.024 0.000 0.965 204 S CB -0.700 62.498 63.200 -0.003 0.000 0.798 204 S HN 0.777 nan 8.310 nan 0.000 0.488 205 H N 1.592 120.608 119.070 -0.089 0.000 2.321 205 H HA 0.110 4.667 4.556 0.003 0.000 0.300 205 H C 1.881 177.106 175.328 -0.172 0.000 1.087 205 H CA 1.841 57.831 56.048 -0.096 0.000 1.319 205 H CB -0.315 29.406 29.762 -0.069 0.000 1.379 205 H HN 0.305 nan 8.280 nan 0.000 0.501 206 L N -0.215 120.955 121.223 -0.088 0.000 2.156 206 L HA -0.076 4.266 4.340 0.003 0.000 0.208 206 L C 2.680 179.026 176.870 -0.873 0.000 1.095 206 L CA 0.847 55.441 54.840 -0.410 0.000 0.770 206 L CB -0.229 41.606 42.059 -0.373 0.000 0.914 206 L HN 0.287 nan 8.230 nan 0.000 0.439 207 R N -0.017 120.168 120.500 -0.525 0.000 2.073 207 R HA -0.180 4.162 4.340 0.003 0.000 0.234 207 R C 2.266 178.439 176.300 -0.212 0.000 1.134 207 R CA 1.289 57.173 56.100 -0.361 0.000 0.952 207 R CB -0.139 30.079 30.300 -0.138 0.000 0.850 207 R HN 0.072 nan 8.270 nan 0.000 0.433 208 K N 0.119 120.404 120.400 -0.192 0.000 2.097 208 K HA -0.073 4.248 4.320 0.003 0.000 0.206 208 K C 1.911 178.434 176.600 -0.128 0.000 1.049 208 K CA 0.845 57.048 56.287 -0.140 0.000 0.933 208 K CB -0.322 32.076 32.500 -0.171 0.000 0.717 208 K HN -0.035 nan 8.250 nan 0.000 0.442 209 V N 0.523 120.311 119.914 -0.210 0.000 2.295 209 V HA -0.226 3.895 4.120 0.003 0.000 0.246 209 V C 1.844 178.049 176.094 0.184 0.000 1.049 209 V CA 1.592 63.853 62.300 -0.065 0.000 1.024 209 V CB -0.516 31.263 31.823 -0.073 0.000 0.648 209 V HN 0.145 nan 8.190 nan 0.000 0.447 210 F N 0.475 120.472 119.950 0.079 0.000 2.216 210 F HA -0.102 4.426 4.527 0.002 0.000 0.300 210 F C 2.338 178.213 175.800 0.125 0.000 1.085 210 F CA 0.829 58.898 58.000 0.115 0.000 1.326 210 F CB -1.202 37.847 39.000 0.082 0.000 1.027 210 F HN 0.270 nan 8.300 nan 0.000 0.497 211 D N 0.190 120.729 120.400 0.232 0.000 2.097 211 D HA -0.156 4.486 4.640 0.003 0.000 0.195 211 D C 2.238 178.603 176.300 0.107 0.000 0.989 211 D CA 1.154 55.237 54.000 0.139 0.000 0.827 211 D CB -0.242 40.595 40.800 0.062 0.000 0.966 211 D HN 0.068 nan 8.370 nan 0.000 0.456 212 K N 0.226 120.676 120.400 0.083 0.000 2.097 212 K HA -0.167 4.155 4.320 0.003 0.000 0.206 212 K C 2.086 178.711 176.600 0.042 0.000 1.049 212 K CA 0.760 57.066 56.287 0.031 0.000 0.933 212 K CB -0.786 31.718 32.500 0.008 0.000 0.717 212 K HN 0.169 nan 8.250 nan 0.000 0.442 213 Y N 0.346 120.672 120.300 0.043 0.000 2.114 213 Y HA -0.288 4.264 4.550 0.003 0.000 0.282 213 Y C 2.240 178.112 175.900 -0.047 0.000 1.165 213 Y CA 2.464 60.594 58.100 0.050 0.000 1.148 213 Y CB -0.231 38.344 38.460 0.191 0.000 0.972 213 Y HN 0.107 nan 8.280 nan 0.000 0.504 214 M N -0.791 118.921 119.600 0.188 0.000 2.117 214 M HA -0.226 4.255 4.480 0.003 0.000 0.262 214 M C 1.868 178.083 176.300 -0.142 0.000 1.065 214 M CA 2.362 57.691 55.300 0.048 0.000 1.114 214 M CB -0.291 32.383 32.600 0.123 0.000 1.361 214 M HN 0.288 nan 8.290 nan 0.000 0.408 215 T N 0.968 115.455 114.554 -0.113 0.000 2.803 215 T HA -0.115 4.237 4.350 0.003 0.000 0.269 215 T C 1.612 176.150 174.700 -0.270 0.000 1.052 215 T CA 1.443 63.451 62.100 -0.153 0.000 1.136 215 T CB -0.413 68.393 68.868 -0.103 0.000 0.864 215 T HN 0.430 nan 8.240 nan 0.000 0.467 216 I N 1.404 121.736 120.570 -0.397 0.000 2.406 216 I HA -0.092 4.079 4.170 0.003 0.000 0.249 216 I C 2.658 178.288 176.117 -0.812 0.000 1.122 216 I CA 1.186 62.120 61.300 -0.609 0.000 1.431 216 I CB -0.186 37.359 38.000 -0.760 0.000 1.087 216 I HN 0.298 nan 8.210 nan 0.000 0.424 217 S N -0.417 114.753 115.700 -0.884 0.000 2.483 217 S HA 0.263 4.734 4.470 0.003 0.000 0.221 217 S C 1.744 175.830 174.600 -0.856 0.000 1.030 217 S CA 0.501 58.114 58.200 -0.978 0.000 0.925 217 S CB 0.768 63.164 63.200 -1.341 0.000 0.795 217 S HN 0.524 nan 8.310 nan 0.000 0.511 218 G N 1.014 109.453 108.800 -0.600 0.000 2.213 218 G HA2 -0.159 3.803 3.960 0.003 0.000 0.236 218 G HA3 -0.159 3.803 3.960 0.003 0.000 0.236 218 G C -0.072 174.723 174.900 -0.175 0.000 0.991 218 G CA 0.184 45.094 45.100 -0.318 0.000 0.629 218 G HN 0.892 nan 8.290 nan 0.000 0.517 219 F N -0.785 119.216 119.950 0.085 0.000 2.640 219 F HA 0.883 5.411 4.527 0.002 0.000 0.324 219 F C -0.020 175.917 175.800 0.227 0.000 1.077 219 F CA -2.287 55.794 58.000 0.134 0.000 0.965 219 F CB 0.449 39.531 39.000 0.138 0.000 1.351 219 F HN -0.024 nan 8.300 nan 0.000 0.487 220 Q N 1.564 121.633 119.800 0.449 0.000 2.352 220 Q HA 0.185 4.527 4.340 0.003 0.000 0.260 220 Q C 1.347 177.536 176.000 0.314 0.000 0.976 220 Q CA 0.139 56.124 55.803 0.304 0.000 0.881 220 Q CB 1.900 30.724 28.738 0.144 0.000 1.235 220 Q HN 1.003 nan 8.270 nan 0.000 0.419 221 I N 2.158 122.744 120.570 0.026 0.000 2.454 221 I HA -0.275 3.897 4.170 0.003 0.000 0.254 221 I C 1.803 177.827 176.117 -0.156 0.000 1.156 221 I CA 1.267 62.378 61.300 -0.314 0.000 1.433 221 I CB 0.185 37.761 38.000 -0.706 0.000 1.082 221 I HN 0.624 nan 8.210 nan 0.000 0.432 222 E N 0.244 120.347 120.200 -0.162 0.000 2.338 222 E HA -0.261 4.090 4.350 0.003 0.000 0.197 222 E C 1.615 178.174 176.600 -0.068 0.000 1.007 222 E CA 0.814 57.122 56.400 -0.154 0.000 0.849 222 E CB -0.344 29.268 29.700 -0.146 0.000 0.774 222 E HN 0.541 nan 8.360 nan 0.000 0.506 223 E N 0.962 121.152 120.200 -0.017 0.000 2.110 223 E HA -0.103 4.249 4.350 0.003 0.000 0.193 223 E C 1.811 178.353 176.600 -0.097 0.000 0.988 223 E CA 2.114 58.471 56.400 -0.071 0.000 0.804 223 E CB -0.186 29.433 29.700 -0.135 0.000 0.745 223 E HN 0.391 nan 8.360 nan 0.000 0.458 224 T N -0.421 114.134 114.554 0.001 0.000 3.014 224 T HA 0.051 4.402 4.350 0.003 0.000 0.263 224 T C 1.680 176.531 174.700 0.251 0.000 1.078 224 T CA 0.694 62.854 62.100 0.099 0.000 1.135 224 T CB 0.001 69.040 68.868 0.285 0.000 0.895 224 T HN 0.139 nan 8.240 nan 0.000 0.480 225 I N 0.567 121.228 120.570 0.153 0.000 3.883 225 I HA 0.136 4.307 4.170 0.003 0.000 0.326 225 I C 0.494 176.568 176.117 -0.072 0.000 1.283 225 I CA -0.008 61.277 61.300 -0.024 0.000 1.161 225 I CB -0.090 37.652 38.000 -0.431 0.000 1.012 225 I HN -0.004 nan 8.210 nan 0.000 0.421 226 D N 4.165 124.533 120.400 -0.054 0.000 2.429 226 D HA 0.026 4.667 4.640 0.003 0.000 0.253 226 D C 0.030 176.296 176.300 -0.056 0.000 1.294 226 D CA 0.443 54.404 54.000 -0.066 0.000 1.063 226 D CB 0.307 41.073 40.800 -0.057 0.000 1.096 226 D HN 0.038 nan 8.370 nan 0.000 0.516 227 R N 2.593 123.053 120.500 -0.067 0.000 2.576 227 R HA 0.102 4.443 4.340 0.003 0.000 0.283 227 R C -0.382 175.867 176.300 -0.084 0.000 1.493 227 R CA -0.354 55.709 56.100 -0.062 0.000 1.170 227 R CB 0.417 30.691 30.300 -0.043 0.000 1.189 227 R HN 0.309 nan 8.270 nan 0.000 0.542 228 E N 1.641 121.781 120.200 -0.100 0.000 2.467 228 E HA 0.062 4.413 4.350 0.003 0.000 0.321 228 E C -0.342 176.182 176.600 -0.127 0.000 1.388 228 E CA 0.177 56.497 56.400 -0.133 0.000 1.508 228 E CB 0.373 29.949 29.700 -0.206 0.000 1.250 228 E HN 0.452 nan 8.360 nan 0.000 0.500 229 T N -1.146 113.350 114.554 -0.096 0.000 2.995 229 T HA -0.027 4.324 4.350 0.003 0.000 0.336 229 T C -1.544 173.114 174.700 -0.070 0.000 1.833 229 T CA -0.361 61.690 62.100 -0.082 0.000 1.033 229 T CB 0.323 69.147 68.868 -0.073 0.000 1.898 229 T HN 0.167 nan 8.240 nan 0.000 0.531 230 S N 0.579 116.239 115.700 -0.068 0.000 3.388 230 S HA 0.315 4.787 4.470 0.003 0.000 0.569 230 S C 0.481 175.046 174.600 -0.058 0.000 0.676 230 S CA 1.392 59.557 58.200 -0.059 0.000 1.373 230 S CB -1.536 61.639 63.200 -0.042 0.000 1.106 230 S HN 2.495 nan 8.310 nan 0.000 0.833 231 G N 2.602 111.356 108.800 -0.077 0.000 2.992 231 G HA2 -0.086 3.876 3.960 0.003 0.000 0.677 231 G HA3 -0.086 3.876 3.960 0.003 0.000 0.677 231 G C 0.148 174.968 174.900 -0.133 0.000 1.191 231 G CA -0.071 44.985 45.100 -0.074 0.000 1.178 231 G HN 0.613 nan 8.290 nan 0.000 0.506 232 N N 0.052 118.611 118.700 -0.235 0.000 2.094 232 N HA -0.158 4.584 4.740 0.003 0.000 0.191 232 N C 2.456 177.779 175.510 -0.311 0.000 1.023 232 N CA 1.541 54.299 53.050 -0.486 0.000 0.857 232 N CB -0.007 37.867 38.487 -1.023 0.000 1.013 232 N HN 0.543 nan 8.380 nan 0.000 0.426 233 L N 1.412 122.601 121.223 -0.056 0.000 2.056 233 L HA -0.089 4.252 4.340 0.003 0.000 0.207 233 L C 1.627 178.500 176.870 0.006 0.000 1.078 233 L CA 1.723 56.646 54.840 0.140 0.000 0.749 233 L CB -0.334 41.856 42.059 0.218 0.000 0.901 233 L HN 0.077 nan 8.230 nan 0.000 0.433 234 E N -0.693 119.474 120.200 -0.055 0.000 2.072 234 E HA -0.222 4.129 4.350 0.003 0.000 0.191 234 E C 2.170 178.664 176.600 -0.177 0.000 0.985 234 E CA 1.433 57.744 56.400 -0.148 0.000 0.801 234 E CB -0.217 29.425 29.700 -0.096 0.000 0.750 234 E HN 0.609 nan 8.360 nan 0.000 0.452 235 Q N 0.043 119.768 119.800 -0.126 0.000 2.096 235 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 235 Q C 2.202 178.145 176.000 -0.095 0.000 0.982 235 Q CA 1.065 56.805 55.803 -0.105 0.000 0.850 235 Q CB -0.186 28.497 28.738 -0.091 0.000 0.901 235 Q HN 0.206 nan 8.270 nan 0.000 0.422 236 L N 0.373 121.568 121.223 -0.047 0.000 2.027 236 L HA -0.138 4.204 4.340 0.003 0.000 0.206 236 L C 1.940 178.687 176.870 -0.205 0.000 1.074 236 L CA 1.398 56.221 54.840 -0.029 0.000 0.745 236 L CB -0.571 41.578 42.059 0.149 0.000 0.898 236 L HN 0.138 nan 8.230 nan 0.000 0.433 237 L N -0.934 120.102 121.223 -0.312 0.000 2.043 237 L HA -0.239 4.103 4.340 0.003 0.000 0.212 237 L C 2.435 178.922 176.870 -0.639 0.000 1.075 237 L CA 1.575 56.037 54.840 -0.630 0.000 0.752 237 L CB -1.213 40.357 42.059 -0.814 0.000 0.891 237 L HN 0.301 nan 8.230 nan 0.000 0.432 238 L N -0.827 120.126 121.223 -0.450 0.000 2.017 238 L HA -0.123 4.219 4.340 0.003 0.000 0.208 238 L C 2.521 179.202 176.870 -0.315 0.000 1.073 238 L CA 2.011 56.641 54.840 -0.351 0.000 0.745 238 L CB -1.017 40.907 42.059 -0.225 0.000 0.894 238 L HN 0.239 nan 8.230 nan 0.000 0.432 239 A N -1.537 121.098 122.820 -0.309 0.000 1.933 239 A HA -0.143 4.179 4.320 0.003 0.000 0.218 239 A C 2.293 179.533 177.584 -0.572 0.000 1.175 239 A CA 1.889 53.591 52.037 -0.559 0.000 0.628 239 A CB -0.940 17.817 19.000 -0.405 0.000 0.814 239 A HN 0.270 nan 8.150 nan 0.000 0.444 240 V N -0.551 119.130 119.914 -0.388 0.000 2.307 240 V HA -0.213 3.908 4.120 0.003 0.000 0.245 240 V C 2.577 178.551 176.094 -0.200 0.000 1.045 240 V CA 1.886 64.022 62.300 -0.274 0.000 1.024 240 V CB -0.731 30.943 31.823 -0.250 0.000 0.651 240 V HN 0.362 nan 8.190 nan 0.000 0.449 241 V N -0.149 119.577 119.914 -0.312 0.000 2.282 241 V HA -0.336 3.785 4.120 0.003 0.000 0.249 241 V C 2.455 178.491 176.094 -0.097 0.000 1.057 241 V CA 2.296 64.441 62.300 -0.258 0.000 1.032 241 V CB -0.695 30.778 31.823 -0.583 0.000 0.645 241 V HN 0.544 nan 8.190 nan 0.000 0.447 242 K N -0.240 120.063 120.400 -0.160 0.000 2.057 242 K HA -0.124 4.197 4.320 0.003 0.000 0.207 242 K C 2.341 178.942 176.600 0.003 0.000 1.049 242 K CA 1.720 57.980 56.287 -0.047 0.000 0.931 242 K CB -0.295 32.211 32.500 0.009 0.000 0.714 242 K HN 0.371 nan 8.250 nan 0.000 0.440 243 S N 0.757 116.383 115.700 -0.123 0.000 2.428 243 S HA -0.050 4.421 4.470 0.003 0.000 0.230 243 S C 1.807 176.437 174.600 0.049 0.000 1.014 243 S CA 0.708 58.889 58.200 -0.032 0.000 0.957 243 S CB -0.094 63.020 63.200 -0.144 0.000 0.784 243 S HN 0.102 nan 8.310 nan 0.000 0.499 244 I N 2.071 122.698 120.570 0.095 0.000 2.252 244 I HA -0.085 4.087 4.170 0.003 0.000 0.245 244 I C 2.353 178.560 176.117 0.151 0.000 1.102 244 I CA 1.234 62.620 61.300 0.143 0.000 1.385 244 I CB -0.499 37.654 38.000 0.255 0.000 1.064 244 I HN 0.149 nan 8.210 nan 0.000 0.414 245 R N -0.432 120.189 120.500 0.202 0.000 2.073 245 R HA 0.009 4.350 4.340 0.003 0.000 0.234 245 R C 0.605 176.971 176.300 0.110 0.000 1.134 245 R CA 1.361 57.559 56.100 0.163 0.000 0.952 245 R CB -0.234 30.162 30.300 0.161 0.000 0.850 245 R HN 0.328 nan 8.270 nan 0.000 0.433 246 S N -1.358 114.408 115.700 0.110 0.000 2.561 246 S HA 0.188 4.659 4.470 0.003 0.000 0.292 246 S C 0.362 175.048 174.600 0.143 0.000 1.107 246 S CA -0.730 57.535 58.200 0.108 0.000 0.969 246 S CB 0.650 63.906 63.200 0.094 0.000 1.150 246 S HN 0.145 nan 8.310 nan 0.000 0.451 247 I N 4.502 125.156 120.570 0.139 0.000 2.252 247 I HA 0.000 4.172 4.170 0.003 0.000 0.245 247 I C -0.988 175.245 176.117 0.194 0.000 1.102 247 I CA 0.726 62.139 61.300 0.188 0.000 1.385 247 I CB -0.762 37.326 38.000 0.147 0.000 1.064 247 I HN 0.483 nan 8.210 nan 0.000 0.414 248 P HA -0.182 nan 4.420 nan 0.000 0.216 248 P C 1.436 178.815 177.300 0.132 0.000 1.150 248 P CA 1.750 64.928 63.100 0.130 0.000 0.837 248 P CB 0.012 31.780 31.700 0.113 0.000 0.786 249 A N -1.489 121.409 122.820 0.131 0.000 1.898 249 A HA -0.215 4.107 4.320 0.003 0.000 0.216 249 A C 2.263 179.941 177.584 0.157 0.000 1.181 249 A CA 1.336 53.441 52.037 0.112 0.000 0.620 249 A CB -1.842 17.206 19.000 0.080 0.000 0.819 249 A HN 0.170 nan 8.150 nan 0.000 0.442 250 Y N 0.571 120.921 120.300 0.084 0.000 2.200 250 Y HA -0.083 4.468 4.550 0.002 0.000 0.290 250 Y C 1.840 177.815 175.900 0.126 0.000 1.137 250 Y CA 1.618 59.775 58.100 0.095 0.000 1.163 250 Y CB -0.310 38.191 38.460 0.069 0.000 0.988 250 Y HN 0.190 nan 8.280 nan 0.000 0.518 251 L N -0.320 120.841 121.223 -0.103 0.000 2.156 251 L HA -0.121 4.221 4.340 0.003 0.000 0.208 251 L C 2.741 179.604 176.870 -0.012 0.000 1.095 251 L CA 0.925 55.675 54.840 -0.150 0.000 0.770 251 L CB -0.935 41.135 42.059 0.018 0.000 0.914 251 L HN 0.334 nan 8.230 nan 0.000 0.439 252 A N -0.104 122.784 122.820 0.114 0.000 1.902 252 A HA -0.253 4.068 4.320 0.003 0.000 0.217 252 A C 2.250 179.995 177.584 0.268 0.000 1.181 252 A CA 1.777 53.990 52.037 0.294 0.000 0.623 252 A CB -0.428 18.765 19.000 0.321 0.000 0.818 252 A HN 0.436 nan 8.150 nan 0.000 0.443 253 E N -0.597 119.714 120.200 0.185 0.000 2.077 253 E HA -0.178 4.173 4.350 0.003 0.000 0.193 253 E C 2.201 178.853 176.600 0.087 0.000 0.989 253 E CA 1.777 58.288 56.400 0.186 0.000 0.800 253 E CB -0.141 29.709 29.700 0.251 0.000 0.746 253 E HN 0.773 nan 8.360 nan 0.000 0.452 254 T N -0.677 113.860 114.554 -0.028 0.000 2.867 254 T HA -0.124 4.227 4.350 0.003 0.000 0.268 254 T C 1.887 176.610 174.700 0.037 0.000 1.057 254 T CA 0.541 62.637 62.100 -0.006 0.000 1.136 254 T CB -0.164 68.597 68.868 -0.178 0.000 0.874 254 T HN 0.011 nan 8.240 nan 0.000 0.466 255 L N 0.340 121.595 121.223 0.053 0.000 2.012 255 L HA 0.064 4.405 4.340 0.003 0.000 0.210 255 L C 2.368 179.289 176.870 0.085 0.000 1.073 255 L CA 1.574 56.467 54.840 0.088 0.000 0.748 255 L CB -1.607 40.543 42.059 0.152 0.000 0.891 255 L HN 0.416 nan 8.230 nan 0.000 0.431 256 Y N -0.980 119.253 120.300 -0.113 0.000 2.081 256 Y HA -0.346 4.205 4.550 0.002 0.000 0.280 256 Y C 2.411 178.022 175.900 -0.482 0.000 1.163 256 Y CA 1.929 59.716 58.100 -0.521 0.000 1.135 256 Y CB -0.550 36.943 38.460 -1.611 0.000 0.970 256 Y HN 0.228 nan 8.280 nan 0.000 0.498 257 Y N -0.401 119.834 120.300 -0.109 0.000 2.509 257 Y HA 0.031 4.582 4.550 0.002 0.000 0.293 257 Y C 2.447 178.273 175.900 -0.123 0.000 1.133 257 Y CA 0.525 58.544 58.100 -0.135 0.000 1.283 257 Y CB -1.009 37.447 38.460 -0.007 0.000 1.001 257 Y HN 0.267 nan 8.280 nan 0.000 0.555 258 A N -0.764 122.064 122.820 0.013 0.000 2.066 258 A HA -0.094 4.228 4.320 0.003 0.000 0.218 258 A C 2.075 179.632 177.584 -0.046 0.000 1.157 258 A CA 1.378 53.417 52.037 0.004 0.000 0.670 258 A CB -0.415 18.595 19.000 0.015 0.000 0.804 258 A HN 0.434 nan 8.150 nan 0.000 0.453 259 M N -1.454 118.069 119.600 -0.129 0.000 2.571 259 M HA 0.141 4.623 4.480 0.003 0.000 0.259 259 M C 0.190 176.374 176.300 -0.193 0.000 1.205 259 M CA 0.093 55.309 55.300 -0.141 0.000 1.138 259 M CB 0.249 32.763 32.600 -0.144 0.000 1.329 259 M HN -0.092 nan 8.290 nan 0.000 0.503 260 K N 2.506 122.704 120.400 -0.337 0.000 2.484 260 K HA 0.241 4.563 4.320 0.003 0.000 0.280 260 K C 0.523 177.046 176.600 -0.128 0.000 1.013 260 K CA 1.070 57.165 56.287 -0.319 0.000 1.029 260 K CB -0.223 32.002 32.500 -0.459 0.000 0.902 260 K HN 0.448 nan 8.250 nan 0.000 0.481 261 G N 1.652 110.398 108.800 -0.090 0.000 2.728 261 G HA2 -0.165 3.796 3.960 0.003 0.000 0.294 261 G HA3 -0.165 3.796 3.960 0.003 0.000 0.294 261 G C -0.596 174.283 174.900 -0.035 0.000 1.342 261 G CA -0.394 44.681 45.100 -0.041 0.000 0.866 261 G HN 0.784 nan 8.290 nan 0.000 0.534 262 A N 0.169 122.977 122.820 -0.020 0.000 2.524 262 A HA 0.748 5.070 4.320 0.003 0.000 0.250 262 A C 1.826 179.402 177.584 -0.012 0.000 1.078 262 A CA 2.185 54.214 52.037 -0.014 0.000 0.761 262 A CB -0.504 18.491 19.000 -0.009 0.000 1.012 262 A HN 2.928 nan 8.150 nan 0.000 0.500 263 G N 1.680 110.475 108.800 -0.010 0.000 2.760 263 G HA2 0.236 4.198 3.960 0.003 0.000 0.246 263 G HA3 0.236 4.198 3.960 0.003 0.000 0.246 263 G C -0.343 174.555 174.900 -0.005 0.000 1.359 263 G CA -0.280 44.818 45.100 -0.003 0.000 0.861 263 G HN 1.766 nan 8.290 nan 0.000 0.541 264 T N -0.056 114.504 114.554 0.011 0.000 2.956 264 T HA 0.497 4.848 4.350 0.003 0.000 0.312 264 T C -1.188 173.535 174.700 0.037 0.000 1.151 264 T CA -0.235 61.877 62.100 0.020 0.000 1.024 264 T CB 2.026 70.921 68.868 0.046 0.000 1.140 264 T HN 0.808 nan 8.240 nan 0.000 0.473 265 D N 1.720 122.144 120.400 0.041 0.000 2.522 265 D HA 0.153 4.795 4.640 0.003 0.000 0.218 265 D C 0.666 177.026 176.300 0.098 0.000 1.149 265 D CA -0.379 53.659 54.000 0.062 0.000 0.981 265 D CB 0.261 41.090 40.800 0.048 0.000 1.041 265 D HN 0.361 nan 8.370 nan 0.000 0.518 266 D N 1.039 121.509 120.400 0.117 0.000 2.178 266 D HA -0.210 4.432 4.640 0.003 0.000 0.201 266 D C 1.390 177.816 176.300 0.209 0.000 0.980 266 D CA 0.783 54.885 54.000 0.172 0.000 0.842 266 D CB 0.143 41.012 40.800 0.115 0.000 0.948 266 D HN 0.553 nan 8.370 nan 0.000 0.472 267 H N 1.056 120.166 119.070 0.066 0.000 2.353 267 H HA -0.054 4.503 4.556 0.002 0.000 0.300 267 H C 1.778 177.157 175.328 0.084 0.000 1.090 267 H CA 1.601 57.691 56.048 0.071 0.000 1.327 267 H CB -0.209 29.582 29.762 0.047 0.000 1.383 267 H HN -0.016 nan 8.280 nan 0.000 0.508 268 T N 1.143 115.774 114.554 0.129 0.000 2.857 268 T HA -0.081 4.271 4.350 0.003 0.000 0.266 268 T C 2.153 176.903 174.700 0.083 0.000 1.048 268 T CA 0.933 63.059 62.100 0.044 0.000 1.139 268 T CB -0.328 68.549 68.868 0.016 0.000 0.874 268 T HN 0.167 nan 8.240 nan 0.000 0.455 269 L N 1.127 122.410 121.223 0.100 0.000 2.017 269 L HA 0.049 4.391 4.340 0.003 0.000 0.208 269 L C 2.106 179.036 176.870 0.101 0.000 1.073 269 L CA 1.591 56.476 54.840 0.074 0.000 0.745 269 L CB -0.604 41.498 42.059 0.073 0.000 0.894 269 L HN 0.246 nan 8.230 nan 0.000 0.432 270 I N -0.722 119.955 120.570 0.178 0.000 2.142 270 I HA -0.306 3.865 4.170 0.003 0.000 0.240 270 I C 2.753 178.990 176.117 0.201 0.000 1.078 270 I CA 1.570 62.984 61.300 0.191 0.000 1.343 270 I CB -0.394 37.752 38.000 0.244 0.000 1.046 270 I HN 0.306 nan 8.210 nan 0.000 0.405 271 R N 0.797 121.457 120.500 0.268 0.000 2.096 271 R HA -0.184 4.157 4.340 0.003 0.000 0.240 271 R C 2.193 178.631 176.300 0.229 0.000 1.139 271 R CA 2.013 58.303 56.100 0.315 0.000 0.952 271 R CB -0.223 30.187 30.300 0.183 0.000 0.854 271 R HN 0.188 nan 8.270 nan 0.000 0.436 272 V N 0.701 120.692 119.914 0.129 0.000 2.453 272 V HA -0.210 3.911 4.120 0.003 0.000 0.247 272 V C 2.465 178.601 176.094 0.069 0.000 1.048 272 V CA 1.318 63.673 62.300 0.092 0.000 1.049 272 V CB -0.318 31.534 31.823 0.049 0.000 0.672 272 V HN 0.335 nan 8.190 nan 0.000 0.457 273 M N -0.298 119.329 119.600 0.045 0.000 2.086 273 M HA -0.122 4.360 4.480 0.003 0.000 0.261 273 M C 2.234 178.536 176.300 0.003 0.000 1.067 273 M CA 1.724 57.029 55.300 0.009 0.000 1.116 273 M CB -1.027 31.561 32.600 -0.019 0.000 1.348 273 M HN 0.272 nan 8.290 nan 0.000 0.407 274 V N 0.331 120.244 119.914 -0.003 0.000 2.302 274 V HA -0.186 3.936 4.120 0.003 0.000 0.243 274 V C 2.542 178.592 176.094 -0.074 0.000 1.036 274 V CA 1.887 64.127 62.300 -0.099 0.000 1.020 274 V CB -0.971 30.704 31.823 -0.246 0.000 0.657 274 V HN 0.580 nan 8.190 nan 0.000 0.453 275 S N 0.545 116.285 115.700 0.066 0.000 2.419 275 S HA -0.153 4.319 4.470 0.003 0.000 0.233 275 S C 1.789 176.449 174.600 0.099 0.000 1.016 275 S CA 0.898 59.193 58.200 0.159 0.000 0.974 275 S CB -0.258 63.137 63.200 0.324 0.000 0.786 275 S HN 0.478 nan 8.310 nan 0.000 0.492 276 R N 1.454 122.000 120.500 0.077 0.000 2.362 276 R HA 0.315 4.657 4.340 0.003 0.000 0.227 276 R C 2.117 178.448 176.300 0.051 0.000 0.905 276 R CA 0.721 56.863 56.100 0.070 0.000 1.067 276 R CB -1.012 29.336 30.300 0.079 0.000 1.078 276 R HN 0.704 nan 8.270 nan 0.000 0.516 277 S N 0.841 116.557 115.700 0.025 0.000 2.400 277 S HA -0.134 4.337 4.470 0.003 0.000 0.232 277 S C 1.110 175.726 174.600 0.028 0.000 1.025 277 S CA 1.092 59.304 58.200 0.020 0.000 0.993 277 S CB -0.064 63.129 63.200 -0.012 0.000 0.808 277 S HN 0.379 nan 8.310 nan 0.000 0.478 278 E N -0.203 120.009 120.200 0.020 0.000 2.651 278 E HA 0.443 4.794 4.350 0.003 0.000 0.208 278 E C 0.543 177.161 176.600 0.029 0.000 0.997 278 E CA -0.102 56.308 56.400 0.018 0.000 1.020 278 E CB 0.330 30.029 29.700 -0.001 0.000 1.052 278 E HN 0.553 nan 8.360 nan 0.000 0.465 279 I N 0.475 121.073 120.570 0.047 0.000 3.674 279 I HA 0.014 4.186 4.170 0.003 0.000 0.248 279 I C 0.582 176.741 176.117 0.069 0.000 1.134 279 I CA 0.230 61.562 61.300 0.054 0.000 1.519 279 I CB 0.651 38.689 38.000 0.064 0.000 1.598 279 I HN -0.009 nan 8.210 nan 0.000 0.442 280 D N -0.011 120.441 120.400 0.087 0.000 2.602 280 D HA 0.092 4.733 4.640 0.003 0.000 0.265 280 D C 1.440 177.819 176.300 0.132 0.000 1.454 280 D CA -0.138 53.929 54.000 0.111 0.000 0.795 280 D CB -0.515 40.347 40.800 0.105 0.000 1.140 280 D HN 0.143 nan 8.370 nan 0.000 0.486 281 L N -0.267 121.028 121.223 0.120 0.000 2.129 281 L HA -0.116 4.225 4.340 0.003 0.000 0.212 281 L C 1.790 178.741 176.870 0.134 0.000 1.087 281 L CA 1.198 56.102 54.840 0.107 0.000 0.757 281 L CB -0.287 41.821 42.059 0.082 0.000 0.896 281 L HN 0.064 nan 8.230 nan 0.000 0.434 282 F N 0.758 120.727 119.950 0.032 0.000 2.146 282 F HA -0.216 4.312 4.527 0.002 0.000 0.298 282 F C 2.391 178.218 175.800 0.046 0.000 1.096 282 F CA 1.623 59.644 58.000 0.034 0.000 1.275 282 F CB -0.157 38.859 39.000 0.028 0.000 1.008 282 F HN 0.170 nan 8.300 nan 0.000 0.480 283 N N 0.640 119.480 118.700 0.234 0.000 2.188 283 N HA -0.159 4.583 4.740 0.003 0.000 0.184 283 N C 2.054 177.616 175.510 0.086 0.000 1.018 283 N CA 1.742 54.883 53.050 0.153 0.000 0.858 283 N CB -0.253 38.325 38.487 0.153 0.000 0.989 283 N HN 0.348 nan 8.380 nan 0.000 0.426 284 I N 1.480 122.105 120.570 0.093 0.000 2.226 284 I HA -0.243 3.929 4.170 0.003 0.000 0.245 284 I C 2.501 178.678 176.117 0.099 0.000 1.100 284 I CA 1.096 62.459 61.300 0.105 0.000 1.374 284 I CB -0.159 37.899 38.000 0.096 0.000 1.057 284 I HN 0.053 nan 8.210 nan 0.000 0.413 285 R N 0.840 121.339 120.500 -0.001 0.000 2.083 285 R HA -0.177 4.164 4.340 0.003 0.000 0.237 285 R C 2.330 178.617 176.300 -0.021 0.000 1.137 285 R CA 1.479 57.544 56.100 -0.059 0.000 0.951 285 R CB -0.246 29.919 30.300 -0.225 0.000 0.851 285 R HN 0.326 nan 8.270 nan 0.000 0.434 286 K N 0.106 120.448 120.400 -0.096 0.000 2.097 286 K HA -0.179 4.143 4.320 0.003 0.000 0.206 286 K C 2.033 178.647 176.600 0.024 0.000 1.049 286 K CA 1.290 57.544 56.287 -0.055 0.000 0.933 286 K CB -0.013 32.452 32.500 -0.059 0.000 0.717 286 K HN 0.041 nan 8.250 nan 0.000 0.442 287 E N 0.368 120.602 120.200 0.056 0.000 2.106 287 E HA -0.137 4.215 4.350 0.003 0.000 0.192 287 E C 1.550 178.188 176.600 0.064 0.000 0.984 287 E CA 0.878 57.306 56.400 0.047 0.000 0.806 287 E CB -0.152 29.590 29.700 0.070 0.000 0.750 287 E HN 0.187 nan 8.360 nan 0.000 0.458 288 F N 0.932 120.907 119.950 0.041 0.000 2.069 288 F HA -0.177 4.352 4.527 0.002 0.000 0.298 288 F C 2.490 178.352 175.800 0.104 0.000 1.113 288 F CA 1.953 60.043 58.000 0.149 0.000 1.214 288 F CB -0.117 38.951 39.000 0.114 0.000 0.978 288 F HN -0.082 nan 8.300 nan 0.000 0.474 289 R N 0.612 121.282 120.500 0.283 0.000 2.073 289 R HA -0.211 4.130 4.340 0.003 0.000 0.234 289 R C 2.459 178.771 176.300 0.020 0.000 1.134 289 R CA 1.918 58.116 56.100 0.162 0.000 0.952 289 R CB -0.418 29.943 30.300 0.102 0.000 0.850 289 R HN 0.289 nan 8.270 nan 0.000 0.433 290 K N -0.081 120.303 120.400 -0.026 0.000 2.057 290 K HA -0.137 4.184 4.320 0.003 0.000 0.207 290 K C 1.231 177.715 176.600 -0.194 0.000 1.049 290 K CA 1.934 58.169 56.287 -0.085 0.000 0.931 290 K CB 0.001 32.461 32.500 -0.066 0.000 0.714 290 K HN 0.197 nan 8.250 nan 0.000 0.440 291 N N -0.735 117.759 118.700 -0.344 0.000 2.415 291 N HA -0.000 4.741 4.740 0.003 0.000 0.176 291 N C 0.478 175.401 175.510 -0.978 0.000 1.042 291 N CA 0.752 53.401 53.050 -0.669 0.000 0.902 291 N CB 0.245 38.184 38.487 -0.914 0.000 0.986 291 N HN 0.160 nan 8.380 nan 0.000 0.447 292 F N -0.290 119.427 119.950 -0.389 0.000 2.746 292 F HA 0.489 5.018 4.527 0.002 0.000 0.320 292 F C 0.956 176.624 175.800 -0.219 0.000 1.097 292 F CA -0.566 57.148 58.000 -0.478 0.000 1.195 292 F CB -0.029 38.426 39.000 -0.908 0.000 1.056 292 F HN -0.129 nan 8.300 nan 0.000 0.562 293 A N 0.679 123.497 122.820 -0.004 0.000 2.799 293 A HA -0.194 4.128 4.320 0.003 0.000 0.287 293 A C 0.360 178.010 177.584 0.110 0.000 1.484 293 A CA 1.464 53.526 52.037 0.042 0.000 0.813 293 A CB -2.345 16.666 19.000 0.019 0.000 1.009 293 A HN 0.271 nan 8.150 nan 0.000 0.545 294 T N -0.144 114.526 114.554 0.193 0.000 2.894 294 T HA 0.614 4.965 4.350 0.003 0.000 0.309 294 T C -0.023 174.889 174.700 0.353 0.000 1.208 294 T CA 0.048 62.296 62.100 0.247 0.000 1.016 294 T CB 1.785 70.834 68.868 0.301 0.000 1.192 294 T HN 1.343 nan 8.240 nan 0.000 0.491 295 S N 1.295 117.132 115.700 0.229 0.000 2.632 295 S HA 0.445 4.917 4.470 0.003 0.000 0.271 295 S C 1.269 175.887 174.600 0.029 0.000 1.260 295 S CA -0.819 57.482 58.200 0.168 0.000 1.010 295 S CB 0.814 64.060 63.200 0.076 0.000 0.965 295 S HN 0.588 nan 8.310 nan 0.000 0.534 296 L N 1.259 122.311 121.223 -0.286 0.000 2.042 296 L HA -0.032 4.309 4.340 0.003 0.000 0.210 296 L C 2.093 178.782 176.870 -0.302 0.000 1.076 296 L CA 1.863 56.263 54.840 -0.732 0.000 0.749 296 L CB -1.375 40.255 42.059 -0.714 0.000 0.893 296 L HN 0.892 nan 8.230 nan 0.000 0.432 297 Y N 0.413 120.578 120.300 -0.224 0.000 2.081 297 Y HA -0.360 4.192 4.550 0.002 0.000 0.280 297 Y C 2.876 178.708 175.900 -0.113 0.000 1.163 297 Y CA 2.555 60.567 58.100 -0.145 0.000 1.135 297 Y CB -0.578 37.825 38.460 -0.096 0.000 0.970 297 Y HN 0.495 nan 8.280 nan 0.000 0.498 298 S N -0.467 115.330 115.700 0.162 0.000 2.383 298 S HA -0.254 4.217 4.470 0.003 0.000 0.227 298 S C 2.108 176.713 174.600 0.009 0.000 1.026 298 S CA 1.502 59.766 58.200 0.107 0.000 0.981 298 S CB -0.670 62.602 63.200 0.120 0.000 0.818 298 S HN 0.550 nan 8.310 nan 0.000 0.472 299 M N 0.879 120.470 119.600 -0.015 0.000 2.132 299 M HA 0.049 4.530 4.480 0.003 0.000 0.263 299 M C 2.160 178.391 176.300 -0.115 0.000 1.065 299 M CA 1.386 56.666 55.300 -0.035 0.000 1.122 299 M CB -0.490 32.119 32.600 0.014 0.000 1.365 299 M HN 0.340 nan 8.290 nan 0.000 0.411 300 I N -0.144 120.308 120.570 -0.197 0.000 2.163 300 I HA -0.357 3.814 4.170 0.003 0.000 0.243 300 I C 2.466 178.445 176.117 -0.230 0.000 1.085 300 I CA 1.389 62.543 61.300 -0.243 0.000 1.347 300 I CB -0.462 37.339 38.000 -0.331 0.000 1.044 300 I HN 0.303 nan 8.210 nan 0.000 0.408 301 K N 0.891 121.145 120.400 -0.244 0.000 2.057 301 K HA -0.154 4.168 4.320 0.003 0.000 0.207 301 K C 1.951 178.489 176.600 -0.104 0.000 1.049 301 K CA 1.588 57.757 56.287 -0.196 0.000 0.931 301 K CB -0.279 32.126 32.500 -0.157 0.000 0.714 301 K HN 0.409 nan 8.250 nan 0.000 0.440 302 G N -0.477 108.280 108.800 -0.072 0.000 2.813 302 G HA2 -0.138 3.823 3.960 0.003 0.000 0.209 302 G HA3 -0.138 3.823 3.960 0.003 0.000 0.209 302 G C 0.702 175.573 174.900 -0.048 0.000 1.150 302 G CA 0.413 45.487 45.100 -0.044 0.000 0.785 302 G HN 0.316 nan 8.290 nan 0.000 0.535 303 D N -1.198 119.161 120.400 -0.069 0.000 2.407 303 D HA 0.192 4.833 4.640 0.003 0.000 0.208 303 D C 0.632 176.915 176.300 -0.029 0.000 1.083 303 D CA 0.400 54.368 54.000 -0.052 0.000 0.844 303 D CB 0.838 41.597 40.800 -0.068 0.000 0.967 303 D HN 0.088 nan 8.370 nan 0.000 0.506 304 T N -0.971 113.551 114.554 -0.053 0.000 2.916 304 T HA 0.647 4.999 4.350 0.003 0.000 0.292 304 T C -0.803 173.891 174.700 -0.009 0.000 1.064 304 T CA -0.743 61.344 62.100 -0.021 0.000 1.011 304 T CB 1.847 70.607 68.868 -0.181 0.000 1.152 304 T HN -0.008 nan 8.240 nan 0.000 0.510 305 S N -0.453 115.282 115.700 0.059 0.000 2.618 305 S HA 0.910 5.381 4.470 0.003 0.000 0.277 305 S C 0.342 174.961 174.600 0.032 0.000 1.138 305 S CA -0.222 57.991 58.200 0.021 0.000 0.844 305 S CB 1.391 64.602 63.200 0.019 0.000 1.127 305 S HN 1.615 nan 8.310 nan 0.000 0.474 306 G N 1.429 110.216 108.800 -0.021 0.000 2.569 306 G HA2 -0.238 3.724 3.960 0.003 0.000 0.259 306 G HA3 -0.238 3.724 3.960 0.003 0.000 0.259 306 G C 0.010 174.851 174.900 -0.099 0.000 1.263 306 G CA 0.526 45.591 45.100 -0.058 0.000 0.928 306 G HN 0.762 nan 8.290 nan 0.000 0.572 307 D N -0.924 119.345 120.400 -0.217 0.000 2.219 307 D HA -0.064 4.578 4.640 0.003 0.000 0.205 307 D C 1.882 178.084 176.300 -0.163 0.000 0.970 307 D CA 1.853 55.615 54.000 -0.397 0.000 0.851 307 D CB -0.143 40.036 40.800 -1.035 0.000 0.943 307 D HN 0.432 nan 8.370 nan 0.000 0.488 308 Y N 2.172 122.406 120.300 -0.110 0.000 2.128 308 Y HA -0.212 4.340 4.550 0.002 0.000 0.284 308 Y C 2.233 178.148 175.900 0.025 0.000 1.154 308 Y CA 1.569 59.735 58.100 0.110 0.000 1.149 308 Y CB -0.191 38.319 38.460 0.082 0.000 0.976 308 Y HN -0.194 nan 8.280 nan 0.000 0.505 309 K N 0.365 120.699 120.400 -0.110 0.000 2.026 309 K HA -0.202 4.120 4.320 0.003 0.000 0.208 309 K C 2.123 178.609 176.600 -0.191 0.000 1.048 309 K CA 1.842 57.986 56.287 -0.237 0.000 0.929 309 K CB -0.121 32.285 32.500 -0.156 0.000 0.713 309 K HN 0.305 nan 8.250 nan 0.000 0.439 310 K N 0.060 120.392 120.400 -0.114 0.000 2.032 310 K HA -0.163 4.159 4.320 0.003 0.000 0.209 310 K C 2.188 178.761 176.600 -0.046 0.000 1.048 310 K CA 1.504 57.744 56.287 -0.079 0.000 0.927 310 K CB -0.216 32.246 32.500 -0.064 0.000 0.712 310 K HN 0.202 nan 8.250 nan 0.000 0.441 311 A N 1.393 124.221 122.820 0.015 0.000 1.898 311 A HA -0.110 4.211 4.320 0.003 0.000 0.216 311 A C 2.148 179.711 177.584 -0.035 0.000 1.181 311 A CA 1.177 53.250 52.037 0.061 0.000 0.620 311 A CB -0.596 18.534 19.000 0.217 0.000 0.819 311 A HN 0.162 nan 8.150 nan 0.000 0.442 312 L N -0.594 120.547 121.223 -0.136 0.000 2.083 312 L HA -0.146 4.196 4.340 0.003 0.000 0.209 312 L C 2.453 179.207 176.870 -0.192 0.000 1.083 312 L CA 0.890 55.609 54.840 -0.202 0.000 0.752 312 L CB -0.392 41.449 42.059 -0.365 0.000 0.899 312 L HN 0.390 nan 8.230 nan 0.000 0.433 313 L N -0.785 120.301 121.223 -0.228 0.000 2.156 313 L HA -0.188 4.154 4.340 0.003 0.000 0.208 313 L C 2.369 179.224 176.870 -0.024 0.000 1.095 313 L CA 0.880 55.561 54.840 -0.265 0.000 0.770 313 L CB -0.302 41.513 42.059 -0.407 0.000 0.914 313 L HN 0.296 nan 8.230 nan 0.000 0.439 314 L N -0.676 120.544 121.223 -0.006 0.000 2.156 314 L HA -0.158 4.183 4.340 0.003 0.000 0.208 314 L C 2.400 179.290 176.870 0.032 0.000 1.095 314 L CA 0.805 55.669 54.840 0.040 0.000 0.770 314 L CB -0.269 41.809 42.059 0.032 0.000 0.914 314 L HN 0.274 nan 8.230 nan 0.000 0.439 315 L N -0.894 120.329 121.223 -0.001 0.000 2.156 315 L HA -0.135 4.206 4.340 0.003 0.000 0.208 315 L C 1.900 178.778 176.870 0.013 0.000 1.095 315 L CA 0.136 54.975 54.840 -0.002 0.000 0.770 315 L CB -0.191 41.851 42.059 -0.029 0.000 0.914 315 L HN 0.385 nan 8.230 nan 0.000 0.439 316 C N 0.000 119.302 119.300 0.003 0.000 2.653 316 C HA 0.000 4.462 4.460 0.003 0.000 0.325 316 C CA 0.000 59.030 59.018 0.019 0.000 1.963 316 C CB 0.000 27.724 27.740 -0.027 0.000 2.134 316 C HN 0.000 nan 8.230 nan 0.000 0.568