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 3di4_1_B DATA FIRST_RESID 7 DATA SEQUENCE DAPLDADARR AVKPVICYPN DSLPRPDLAL YRAARASARK TGEVLVPPRE DATA SEQUENCE GRCFEVKAGQ FFRISSVEGP QVGDLNLHNL HDLTERFFSG KTRALHGTHV DATA SEQUENCE TTGERLWSNL PYLRPXATII EDTLGWYGID QYGGSVHDVI GTRCDPYTGN DATA SEQUENCE LLAGGHYHHC CHSNLTRALA DHTGLPLHEA EXLVHDVLNV FXCTGFTRDT DATA SEQUENCE GQYFXKASPV RPGDYLEFFA EIDLLGNLSA CPGGDCSSEX XXXXASCHPL DATA SEQUENCE LVEIFAPAEG XLGDWPSPSV NGYDRSHGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.301 176.300 0.001 0.000 2.045 7 D CA 0.000 nan 54.000 nan 0.000 0.868 7 D CB 0.000 nan 40.800 nan 0.000 0.688 8 A N 0.632 123.452 122.820 0.001 0.000 2.312 8 A HA 0.884 5.204 4.320 -0.001 0.000 0.326 8 A C -2.147 175.437 177.584 -0.000 0.000 1.172 8 A CA -0.792 51.246 52.037 0.000 0.000 0.821 8 A CB 0.201 19.201 19.000 0.001 0.000 1.166 8 A HN 0.680 nan 8.150 nan 0.000 0.493 9 P HA 0.225 nan 4.420 nan 0.000 0.272 9 P C 0.816 178.116 177.300 -0.001 0.000 1.240 9 P CA -0.511 62.588 63.100 -0.001 0.000 0.791 9 P CB 0.319 32.018 31.700 -0.002 0.000 0.978 10 L N -0.683 120.539 121.223 -0.001 0.000 2.265 10 L HA -0.041 4.299 4.340 -0.001 0.000 0.215 10 L C 1.053 177.922 176.870 -0.001 0.000 1.117 10 L CA 1.792 56.632 54.840 -0.001 0.000 0.782 10 L CB -1.274 40.784 42.059 -0.001 0.000 0.914 10 L HN 0.312 nan 8.230 nan 0.000 0.441 11 D N -0.439 119.960 120.400 -0.001 0.000 2.427 11 D HA 0.204 4.844 4.640 -0.001 0.000 0.224 11 D C 1.733 178.031 176.300 -0.002 0.000 1.157 11 D CA 0.510 54.509 54.000 -0.002 0.000 0.828 11 D CB 0.286 41.084 40.800 -0.003 0.000 0.974 11 D HN 0.368 nan 8.370 nan 0.000 0.498 12 A N 1.501 124.320 122.820 -0.001 0.000 1.903 12 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 12 A C 1.791 179.375 177.584 -0.001 0.000 1.191 12 A CA 1.852 53.888 52.037 -0.001 0.000 0.638 12 A CB -0.390 18.610 19.000 0.000 0.000 0.823 12 A HN 0.133 nan 8.150 nan 0.000 0.451 13 D N -0.126 120.274 120.400 0.000 0.000 2.123 13 D HA -0.065 4.575 4.640 -0.001 0.000 0.196 13 D C 2.235 178.535 176.300 -0.000 0.000 0.992 13 D CA 1.569 55.569 54.000 0.001 0.000 0.833 13 D CB -0.500 40.301 40.800 0.001 0.000 0.954 13 D HN 0.459 nan 8.370 nan 0.000 0.455 14 A N 1.138 123.957 122.820 -0.001 0.000 1.902 14 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 14 A C 2.180 179.762 177.584 -0.003 0.000 1.181 14 A CA 1.179 53.215 52.037 -0.002 0.000 0.623 14 A CB -0.377 18.622 19.000 -0.003 0.000 0.818 14 A HN 0.123 nan 8.150 nan 0.000 0.443 15 R N -0.621 119.877 120.500 -0.004 0.000 2.073 15 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 15 R C 2.342 178.640 176.300 -0.004 0.000 1.134 15 R CA 1.484 57.581 56.100 -0.005 0.000 0.952 15 R CB -0.354 29.943 30.300 -0.005 0.000 0.850 15 R HN 0.474 nan 8.270 nan 0.000 0.433 16 R N 0.254 120.752 120.500 -0.002 0.000 2.148 16 R HA -0.017 4.323 4.340 -0.001 0.000 0.227 16 R C 2.048 178.348 176.300 -0.000 0.000 1.103 16 R CA 1.132 57.231 56.100 -0.001 0.000 0.983 16 R CB -0.128 30.173 30.300 0.002 0.000 0.874 16 R HN 0.199 nan 8.270 nan 0.000 0.451 17 A N 0.976 123.796 122.820 -0.001 0.000 2.123 17 A HA 0.073 4.392 4.320 -0.001 0.000 0.214 17 A C 0.968 178.551 177.584 -0.002 0.000 1.152 17 A CA -0.041 51.996 52.037 -0.000 0.000 0.728 17 A CB 0.211 19.211 19.000 -0.000 0.000 0.814 17 A HN 0.002 nan 8.150 nan 0.000 0.464 18 V N 2.100 122.011 119.914 -0.004 0.000 2.584 18 V HA -0.057 4.063 4.120 -0.001 0.000 0.303 18 V C 0.516 176.606 176.094 -0.007 0.000 1.035 18 V CA 0.462 62.758 62.300 -0.007 0.000 1.172 18 V CB 0.016 31.833 31.823 -0.010 0.000 0.896 18 V HN 0.431 nan 8.190 nan 0.000 0.486 19 K N 5.496 125.892 120.400 -0.007 0.000 2.237 19 K HA 0.380 4.699 4.320 -0.001 0.000 0.270 19 K C -2.113 174.481 176.600 -0.010 0.000 1.015 19 K CA -1.298 54.985 56.287 -0.006 0.000 0.949 19 K CB 0.251 32.748 32.500 -0.004 0.000 0.976 19 K HN 0.507 nan 8.250 nan 0.000 0.472 20 P HA 0.091 nan 4.420 nan 0.000 0.272 20 P C -1.058 176.231 177.300 -0.017 0.000 1.223 20 P CA -0.424 62.669 63.100 -0.012 0.000 0.784 20 P CB 0.609 32.308 31.700 -0.003 0.000 0.923 21 V N 3.673 123.569 119.914 -0.029 0.000 2.483 21 V HA 0.280 4.400 4.120 -0.001 0.000 0.297 21 V C 0.433 176.496 176.094 -0.051 0.000 1.027 21 V CA -0.724 61.553 62.300 -0.039 0.000 0.855 21 V CB 1.468 33.260 31.823 -0.052 0.000 0.995 21 V HN 0.454 nan 8.190 nan 0.000 0.424 22 I N 3.434 123.980 120.570 -0.039 0.000 2.618 22 I HA -0.005 4.165 4.170 -0.001 0.000 0.284 22 I C 1.471 177.526 176.117 -0.103 0.000 1.146 22 I CA 0.205 61.482 61.300 -0.040 0.000 1.425 22 I CB 0.801 38.800 38.000 -0.001 0.000 1.383 22 I HN 0.768 nan 8.210 nan 0.000 0.562 23 C N 5.717 124.923 119.300 -0.156 0.000 2.453 23 C HA -0.135 4.325 4.460 -0.001 0.000 0.277 23 C C 0.741 175.360 174.990 -0.619 0.000 1.262 23 C CA 0.428 59.202 59.018 -0.407 0.000 1.718 23 C CB -0.905 26.567 27.740 -0.447 0.000 2.031 23 C HN 0.589 nan 8.230 nan 0.000 0.480 24 Y N 0.654 120.915 120.300 -0.065 0.000 2.749 24 Y HA 0.379 4.928 4.550 -0.000 0.000 0.343 24 Y C -2.425 173.446 175.900 -0.048 0.000 1.015 24 Y CA -2.818 55.234 58.100 -0.079 0.000 1.270 24 Y CB -0.257 38.120 38.460 -0.137 0.000 1.097 24 Y HN 0.157 nan 8.280 nan 0.000 0.571 25 P HA 0.064 nan 4.420 nan 0.000 0.269 25 P C 0.569 177.916 177.300 0.077 0.000 1.209 25 P CA 0.052 63.185 63.100 0.056 0.000 0.776 25 P CB 1.035 32.753 31.700 0.029 0.000 0.876 26 N N 1.862 120.610 118.700 0.081 0.000 2.137 26 N HA -0.175 4.565 4.740 -0.001 0.000 0.190 26 N C 1.014 176.576 175.510 0.088 0.000 1.017 26 N CA 1.556 54.665 53.050 0.098 0.000 0.859 26 N CB -0.584 37.963 38.487 0.100 0.000 1.002 26 N HN 0.596 nan 8.380 nan 0.000 0.428 27 D N -0.157 120.284 120.400 0.067 0.000 2.371 27 D HA -0.045 4.595 4.640 -0.001 0.000 0.221 27 D C 1.353 177.690 176.300 0.061 0.000 0.986 27 D CA 0.595 54.631 54.000 0.060 0.000 0.899 27 D CB -0.493 40.334 40.800 0.045 0.000 0.902 27 D HN 0.233 nan 8.370 nan 0.000 0.530 28 S N -0.468 115.271 115.700 0.064 0.000 2.528 28 S HA 0.095 4.565 4.470 -0.001 0.000 0.219 28 S C 1.016 175.657 174.600 0.069 0.000 0.985 28 S CA -0.468 57.769 58.200 0.061 0.000 0.914 28 S CB -0.375 62.864 63.200 0.065 0.000 0.776 28 S HN 0.193 nan 8.310 nan 0.000 0.526 29 L N 2.834 124.109 121.223 0.087 0.000 2.418 29 L HA 0.433 4.773 4.340 -0.001 0.000 0.265 29 L C -2.003 174.958 176.870 0.152 0.000 1.143 29 L CA -2.220 52.691 54.840 0.118 0.000 0.809 29 L CB 0.127 42.286 42.059 0.167 0.000 1.124 29 L HN 0.102 nan 8.230 nan 0.000 0.456 30 P HA 0.170 nan 4.420 nan 0.000 0.271 30 P C -1.159 176.255 177.300 0.190 0.000 1.218 30 P CA -0.358 62.858 63.100 0.192 0.000 0.780 30 P CB 0.592 32.437 31.700 0.241 0.000 0.901 31 R N 2.864 123.443 120.500 0.131 0.000 2.215 31 R HA 0.384 4.724 4.340 -0.001 0.000 0.336 31 R C -1.695 174.643 176.300 0.063 0.000 0.996 31 R CA -1.566 54.591 56.100 0.095 0.000 0.847 31 R CB 0.328 30.663 30.300 0.058 0.000 1.127 31 R HN 0.477 nan 8.270 nan 0.000 0.465 32 P HA 0.003 nan 4.420 nan 0.000 0.272 32 P C -0.693 176.462 177.300 -0.241 0.000 1.223 32 P CA -0.304 62.773 63.100 -0.038 0.000 0.784 32 P CB 0.753 32.472 31.700 0.032 0.000 0.923 33 D N 1.671 121.770 120.400 -0.502 0.000 2.558 33 D HA 0.030 4.670 4.640 -0.001 0.000 0.221 33 D C 0.979 176.756 176.300 -0.872 0.000 1.143 33 D CA -0.345 53.324 54.000 -0.551 0.000 1.010 33 D CB -0.225 40.328 40.800 -0.411 0.000 1.068 33 D HN 0.075 nan 8.370 nan 0.000 0.511 34 L N 3.141 124.056 121.223 -0.513 0.000 2.141 34 L HA -0.008 4.332 4.340 -0.001 0.000 0.209 34 L C 2.060 178.789 176.870 -0.234 0.000 1.094 34 L CA 1.630 56.258 54.840 -0.352 0.000 0.763 34 L CB -0.476 41.496 42.059 -0.144 0.000 0.908 34 L HN 0.332 nan 8.230 nan 0.000 0.437 35 A N -0.694 122.004 122.820 -0.204 0.000 1.902 35 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 35 A C 2.240 179.753 177.584 -0.117 0.000 1.181 35 A CA 1.891 53.854 52.037 -0.124 0.000 0.623 35 A CB -0.925 18.017 19.000 -0.096 0.000 0.818 35 A HN 0.456 nan 8.150 nan 0.000 0.443 36 L N -1.402 119.711 121.223 -0.183 0.000 2.017 36 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 36 L C 2.357 179.206 176.870 -0.035 0.000 1.073 36 L CA 1.929 56.697 54.840 -0.120 0.000 0.745 36 L CB -0.699 41.264 42.059 -0.159 0.000 0.894 36 L HN 0.452 nan 8.230 nan 0.000 0.432 37 Y N 0.322 120.455 120.300 -0.278 0.000 2.181 37 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 37 Y C 2.806 178.681 175.900 -0.041 0.000 1.146 37 Y CA 1.343 59.271 58.100 -0.287 0.000 1.164 37 Y CB -1.020 37.167 38.460 -0.454 0.000 0.982 37 Y HN 0.230 nan 8.280 nan 0.000 0.515 38 R N -0.255 120.284 120.500 0.065 0.000 2.075 38 R HA -0.094 4.246 4.340 -0.001 0.000 0.232 38 R C 2.525 178.794 176.300 -0.052 0.000 1.126 38 R CA 1.132 57.215 56.100 -0.028 0.000 0.963 38 R CB -0.523 29.751 30.300 -0.043 0.000 0.858 38 R HN 0.295 nan 8.270 nan 0.000 0.435 39 A N 1.188 123.996 122.820 -0.020 0.000 1.902 39 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 39 A C 2.365 179.953 177.584 0.007 0.000 1.181 39 A CA 1.616 53.644 52.037 -0.015 0.000 0.623 39 A CB -0.653 18.344 19.000 -0.005 0.000 0.818 39 A HN 0.391 nan 8.150 nan 0.000 0.443 40 A N -0.109 122.754 122.820 0.072 0.000 1.908 40 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 40 A C 2.183 179.825 177.584 0.096 0.000 1.181 40 A CA 2.217 54.353 52.037 0.165 0.000 0.627 40 A CB -0.441 18.737 19.000 0.297 0.000 0.818 40 A HN 0.470 nan 8.150 nan 0.000 0.445 41 R N 0.218 120.619 120.500 -0.165 0.000 2.115 41 R HA 0.030 4.370 4.340 -0.001 0.000 0.230 41 R C 2.012 178.081 176.300 -0.384 0.000 1.111 41 R CA 1.761 57.423 56.100 -0.729 0.000 0.976 41 R CB -0.829 28.837 30.300 -1.056 0.000 0.870 41 R HN 0.379 nan 8.270 nan 0.000 0.445 42 A N -0.272 122.418 122.820 -0.217 0.000 2.015 42 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 42 A C 2.087 179.613 177.584 -0.096 0.000 1.163 42 A CA 1.655 53.602 52.037 -0.151 0.000 0.646 42 A CB -0.713 18.229 19.000 -0.097 0.000 0.806 42 A HN 0.554 nan 8.150 nan 0.000 0.448 43 S N -0.413 115.256 115.700 -0.052 0.000 2.522 43 S HA 0.445 4.914 4.470 -0.001 0.000 0.227 43 S C 0.966 175.578 174.600 0.020 0.000 0.986 43 S CA 0.461 58.662 58.200 0.001 0.000 0.929 43 S CB -0.562 62.664 63.200 0.042 0.000 0.769 43 S HN 0.836 nan 8.310 nan 0.000 0.529 44 A N 2.068 124.885 122.820 -0.006 0.000 2.351 44 A HA 0.605 4.925 4.320 -0.001 0.000 0.257 44 A C 0.460 178.106 177.584 0.103 0.000 1.087 44 A CA -0.601 51.482 52.037 0.077 0.000 0.798 44 A CB 0.523 19.559 19.000 0.060 0.000 1.033 44 A HN 0.757 nan 8.150 nan 0.000 0.488 45 R N 1.886 122.491 120.500 0.175 0.000 2.711 45 R HA 0.613 4.952 4.340 -0.001 0.000 0.284 45 R C -0.340 176.117 176.300 0.261 0.000 0.968 45 R CA -0.702 55.507 56.100 0.182 0.000 0.924 45 R CB 0.619 30.985 30.300 0.110 0.000 1.162 45 R HN 0.929 nan 8.270 nan 0.000 0.465 46 K N 0.735 121.284 120.400 0.248 0.000 2.451 46 K HA 0.050 4.370 4.320 -0.001 0.000 0.280 46 K C 0.616 177.177 176.600 -0.066 0.000 1.020 46 K CA 0.935 57.204 56.287 -0.030 0.000 1.008 46 K CB 0.723 33.185 32.500 -0.064 0.000 0.917 46 K HN 0.960 nan 8.250 nan 0.000 0.478 47 T N 0.035 114.503 114.554 -0.144 0.000 2.975 47 T HA 0.348 4.697 4.350 -0.001 0.000 0.257 47 T C 0.546 175.190 174.700 -0.094 0.000 1.003 47 T CA 0.050 62.107 62.100 -0.073 0.000 0.932 47 T CB 0.661 69.513 68.868 -0.026 0.000 1.087 47 T HN 0.635 nan 8.240 nan 0.000 0.512 48 G N 0.776 109.477 108.800 -0.165 0.000 2.349 48 G HA2 0.536 4.495 3.960 -0.001 0.000 0.294 48 G HA3 0.536 4.495 3.960 -0.001 0.000 0.294 48 G C -2.271 172.522 174.900 -0.179 0.000 1.380 48 G CA -0.588 44.435 45.100 -0.128 0.000 0.811 48 G HN 0.579 nan 8.290 nan 0.000 0.519 49 E N -1.951 118.174 120.200 -0.123 0.000 2.407 49 E HA 0.674 5.024 4.350 -0.001 0.000 0.279 49 E C -1.941 174.607 176.600 -0.086 0.000 1.012 49 E CA -1.049 55.271 56.400 -0.133 0.000 0.800 49 E CB 2.321 31.952 29.700 -0.115 0.000 1.276 49 E HN 0.638 nan 8.360 nan 0.000 0.452 50 V N 1.816 121.670 119.914 -0.101 0.000 2.623 50 V HA 0.326 4.446 4.120 -0.001 0.000 0.304 50 V C -1.110 174.961 176.094 -0.039 0.000 1.054 50 V CA -0.824 61.447 62.300 -0.049 0.000 0.882 50 V CB 1.572 33.382 31.823 -0.021 0.000 1.002 50 V HN 0.693 nan 8.190 nan 0.000 0.424 51 L N 6.313 127.532 121.223 -0.005 0.000 2.264 51 L HA 0.584 4.923 4.340 -0.001 0.000 0.289 51 L C -0.265 176.625 176.870 0.033 0.000 1.044 51 L CA 0.184 55.033 54.840 0.015 0.000 0.807 51 L CB 1.497 43.568 42.059 0.020 0.000 1.192 51 L HN 0.481 nan 8.230 nan 0.000 0.425 52 V N 8.316 128.258 119.914 0.047 0.000 2.368 52 V HA 0.364 4.484 4.120 -0.001 0.000 0.266 52 V C -1.932 174.205 176.094 0.071 0.000 1.045 52 V CA -1.472 60.867 62.300 0.064 0.000 0.899 52 V CB 0.743 32.613 31.823 0.079 0.000 1.006 52 V HN 0.718 nan 8.190 nan 0.000 0.470 53 P HA 0.215 nan 4.420 nan 0.000 0.272 53 P C -2.602 174.739 177.300 0.068 0.000 1.230 53 P CA -1.601 61.535 63.100 0.059 0.000 0.788 53 P CB -0.238 31.490 31.700 0.046 0.000 0.949 54 P HA -0.011 nan 4.420 nan 0.000 0.265 54 P C -0.011 177.324 177.300 0.058 0.000 1.193 54 P CA 0.448 63.579 63.100 0.051 0.000 0.765 54 P CB 0.143 31.846 31.700 0.005 0.000 0.823 55 R N -1.071 119.485 120.500 0.093 0.000 3.770 55 R HA -0.132 4.207 4.340 -0.001 0.000 0.305 55 R C 0.207 176.635 176.300 0.214 0.000 1.184 55 R CA 0.915 57.103 56.100 0.145 0.000 0.823 55 R CB -1.355 29.002 30.300 0.095 0.000 1.285 55 R HN 0.598 nan 8.270 nan 0.000 0.499 56 E N -0.609 119.681 120.200 0.150 0.000 2.410 56 E HA 0.634 4.983 4.350 -0.001 0.000 0.269 56 E C 0.239 176.895 176.600 0.092 0.000 0.937 56 E CA -0.439 56.042 56.400 0.135 0.000 0.793 56 E CB 2.001 31.763 29.700 0.105 0.000 1.314 56 E HN 0.209 nan 8.360 nan 0.000 0.447 57 G N 0.509 109.346 108.800 0.061 0.000 2.453 57 G HA2 0.699 4.659 3.960 -0.001 0.000 0.323 57 G HA3 0.699 4.659 3.960 -0.001 0.000 0.323 57 G C -0.662 174.264 174.900 0.044 0.000 1.198 57 G CA -0.483 44.645 45.100 0.046 0.000 0.959 57 G HN 0.084 nan 8.290 nan 0.000 0.482 58 R N -0.272 120.262 120.500 0.057 0.000 2.651 58 R HA 0.404 4.744 4.340 -0.001 0.000 0.278 58 R C -1.226 175.111 176.300 0.062 0.000 1.010 58 R CA -0.481 55.657 56.100 0.065 0.000 0.896 58 R CB 1.411 31.763 30.300 0.087 0.000 1.211 58 R HN 0.571 nan 8.270 nan 0.000 0.456 59 C N 2.569 121.858 119.300 -0.019 0.000 2.398 59 C HA 0.766 5.225 4.460 -0.001 0.000 0.364 59 C C -0.115 174.818 174.990 -0.094 0.000 1.219 59 C CA -0.420 58.466 59.018 -0.220 0.000 2.312 59 C CB -0.324 27.091 27.740 -0.541 0.000 2.428 59 C HN 0.724 nan 8.230 nan 0.000 0.564 60 F N -0.616 119.138 119.950 -0.326 0.000 2.613 60 F HA 0.711 5.237 4.527 -0.002 0.000 0.310 60 F C -0.776 174.837 175.800 -0.312 0.000 1.085 60 F CA -1.055 56.789 58.000 -0.261 0.000 0.945 60 F CB 0.868 39.747 39.000 -0.202 0.000 1.298 60 F HN 0.466 nan 8.300 nan 0.000 0.455 61 E N 1.580 121.738 120.200 -0.071 0.000 2.183 61 E HA 0.685 5.035 4.350 -0.001 0.000 0.271 61 E C -1.449 175.120 176.600 -0.051 0.000 0.919 61 E CA -1.223 55.089 56.400 -0.148 0.000 0.781 61 E CB 2.909 32.565 29.700 -0.074 0.000 1.140 61 E HN 0.521 nan 8.360 nan 0.000 0.402 62 V N 3.079 122.918 119.914 -0.126 0.000 2.623 62 V HA 0.264 4.384 4.120 -0.001 0.000 0.304 62 V C -0.301 175.736 176.094 -0.094 0.000 1.054 62 V CA -1.197 61.065 62.300 -0.064 0.000 0.882 62 V CB 1.723 33.517 31.823 -0.049 0.000 1.002 62 V HN 0.521 nan 8.190 nan 0.000 0.424 63 K N 2.399 122.764 120.400 -0.058 0.000 2.154 63 K HA 0.636 4.956 4.320 -0.001 0.000 0.264 63 K C 0.450 176.990 176.600 -0.101 0.000 1.008 63 K CA -0.215 56.041 56.287 -0.052 0.000 0.937 63 K CB 1.462 33.958 32.500 -0.007 0.000 1.002 63 K HN 0.910 nan 8.250 nan 0.000 0.469 64 A N 0.721 123.505 122.820 -0.059 0.000 2.584 64 A HA 0.312 4.631 4.320 -0.001 0.000 0.239 64 A C 1.302 178.827 177.584 -0.099 0.000 1.043 64 A CA 1.229 53.236 52.037 -0.049 0.000 0.756 64 A CB -0.850 18.217 19.000 0.110 0.000 0.963 64 A HN 0.937 nan 8.150 nan 0.000 0.511 65 G N 1.396 109.889 108.800 -0.512 0.000 2.195 65 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.246 65 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.246 65 G C 0.265 174.778 174.900 -0.645 0.000 0.984 65 G CA 0.653 45.388 45.100 -0.608 0.000 0.633 65 G HN 0.961 nan 8.290 nan 0.000 0.525 66 Q N -1.045 118.408 119.800 -0.577 0.000 2.166 66 Q HA 0.762 5.101 4.340 -0.001 0.000 0.226 66 Q C -0.571 175.075 176.000 -0.589 0.000 0.989 66 Q CA -0.564 55.005 55.803 -0.390 0.000 0.966 66 Q CB 0.849 29.540 28.738 -0.078 0.000 1.173 66 Q HN 0.259 nan 8.270 nan 0.000 0.509 67 F N 0.533 120.555 119.950 0.120 0.000 2.546 67 F HA 0.519 5.045 4.527 -0.002 0.000 0.320 67 F C -0.650 175.350 175.800 0.333 0.000 1.076 67 F CA -1.024 57.087 58.000 0.185 0.000 0.928 67 F CB 1.242 40.360 39.000 0.197 0.000 1.189 67 F HN 0.381 nan 8.300 nan 0.000 0.465 68 F N 0.363 120.528 119.950 0.359 0.000 2.556 68 F HA 0.760 5.287 4.527 -0.000 0.000 0.314 68 F C -0.985 175.011 175.800 0.326 0.000 1.106 68 F CA -1.307 56.843 58.000 0.250 0.000 0.911 68 F CB 1.576 40.643 39.000 0.111 0.000 1.190 68 F HN 0.487 nan 8.300 nan 0.000 0.448 69 R N 4.438 125.133 120.500 0.324 0.000 2.562 69 R HA 0.743 5.082 4.340 -0.001 0.000 0.298 69 R C -1.732 174.691 176.300 0.203 0.000 0.961 69 R CA -0.746 55.495 56.100 0.234 0.000 0.881 69 R CB 1.555 31.985 30.300 0.216 0.000 1.159 69 R HN 0.966 nan 8.270 nan 0.000 0.450 70 I N 2.843 123.558 120.570 0.242 0.000 2.362 70 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 70 I C -0.475 175.868 176.117 0.377 0.000 0.994 70 I CA -0.446 60.990 61.300 0.227 0.000 1.158 70 I CB 2.091 40.193 38.000 0.171 0.000 1.315 70 I HN 0.525 nan 8.210 nan 0.000 0.451 71 S N 3.489 119.390 115.700 0.335 0.000 2.532 71 S HA 0.358 4.828 4.470 -0.001 0.000 0.301 71 S C -0.275 174.493 174.600 0.280 0.000 1.083 71 S CA -0.569 57.843 58.200 0.354 0.000 1.025 71 S CB 1.987 65.311 63.200 0.207 0.000 1.056 71 S HN 0.630 nan 8.310 nan 0.000 0.494 72 S N 2.026 117.798 115.700 0.120 0.000 2.528 72 S HA 0.539 5.009 4.470 -0.001 0.000 0.277 72 S C -0.358 174.240 174.600 -0.003 0.000 1.297 72 S CA -0.539 57.628 58.200 -0.055 0.000 1.052 72 S CB -0.390 62.610 63.200 -0.333 0.000 0.917 72 S HN 0.711 nan 8.310 nan 0.000 0.492 73 V N 2.038 121.953 119.914 0.003 0.000 2.841 73 V HA 0.678 4.798 4.120 -0.001 0.000 0.310 73 V C 0.309 176.375 176.094 -0.046 0.000 1.090 73 V CA -0.661 61.638 62.300 -0.001 0.000 0.930 73 V CB 1.049 32.895 31.823 0.037 0.000 1.014 73 V HN 0.992 nan 8.190 nan 0.000 0.425 74 E N 2.018 122.175 120.200 -0.072 0.000 5.003 74 E HA -0.233 4.117 4.350 -0.001 0.000 0.166 74 E C 0.745 177.122 176.600 -0.372 0.000 1.244 74 E CA 1.936 58.264 56.400 -0.121 0.000 2.281 74 E CB -1.479 28.224 29.700 0.006 0.000 1.825 74 E HN 1.709 nan 8.360 nan 0.000 0.420 75 G N -0.127 108.291 108.800 -0.636 0.000 2.506 75 G HA2 0.508 4.467 3.960 -0.001 0.000 0.292 75 G HA3 0.508 4.467 3.960 -0.001 0.000 0.292 75 G C -3.270 171.353 174.900 -0.461 0.000 1.425 75 G CA -0.865 43.718 45.100 -0.862 0.000 0.788 75 G HN -0.092 nan 8.290 nan 0.000 0.490 76 P HA 0.397 nan 4.420 nan 0.000 0.271 76 P C -0.745 176.627 177.300 0.121 0.000 1.226 76 P CA 0.203 63.275 63.100 -0.046 0.000 0.765 76 P CB 1.446 33.132 31.700 -0.024 0.000 0.835 77 Q N 2.854 122.715 119.800 0.101 0.000 2.327 77 Q HA 0.471 4.811 4.340 -0.001 0.000 0.265 77 Q C -1.574 174.581 176.000 0.258 0.000 0.993 77 Q CA -0.936 54.982 55.803 0.191 0.000 0.885 77 Q CB 1.616 30.494 28.738 0.233 0.000 1.379 77 Q HN 0.277 nan 8.270 nan 0.000 0.408 78 V N 0.843 120.905 119.914 0.247 0.000 2.716 78 V HA 1.078 5.198 4.120 -0.001 0.000 0.304 78 V C 0.127 176.368 176.094 0.245 0.000 1.053 78 V CA 0.154 62.634 62.300 0.300 0.000 0.984 78 V CB 1.412 33.356 31.823 0.202 0.000 1.021 78 V HN 0.799 nan 8.190 nan 0.000 0.467 79 G N 1.517 110.443 108.800 0.209 0.000 2.482 79 G HA2 0.625 4.585 3.960 -0.001 0.000 0.317 79 G HA3 0.625 4.585 3.960 -0.001 0.000 0.317 79 G C -1.729 173.227 174.900 0.094 0.000 1.241 79 G CA -0.610 44.572 45.100 0.136 0.000 0.967 79 G HN 0.762 nan 8.290 nan 0.000 0.482 80 D N 0.337 120.792 120.400 0.091 0.000 2.381 80 D HA 0.416 5.056 4.640 -0.001 0.000 0.235 80 D C -0.537 175.792 176.300 0.049 0.000 1.068 80 D CA -0.208 53.839 54.000 0.078 0.000 0.832 80 D CB 2.135 42.987 40.800 0.087 0.000 1.101 80 D HN 0.228 nan 8.370 nan 0.000 0.515 81 L N 2.898 124.138 121.223 0.029 0.000 2.309 81 L HA 0.479 4.819 4.340 -0.001 0.000 0.282 81 L C -0.618 176.223 176.870 -0.048 0.000 1.036 81 L CA -0.173 54.657 54.840 -0.018 0.000 0.806 81 L CB 0.935 42.959 42.059 -0.058 0.000 1.220 81 L HN 0.274 nan 8.230 nan 0.000 0.429 82 N N 4.563 123.202 118.700 -0.102 0.000 2.292 82 N HA 0.700 5.439 4.740 -0.001 0.000 0.303 82 N C -1.659 173.800 175.510 -0.085 0.000 1.140 82 N CA -0.773 52.208 53.050 -0.116 0.000 0.788 82 N CB 1.903 40.144 38.487 -0.410 0.000 1.361 82 N HN 0.443 nan 8.380 nan 0.000 0.489 83 L N 1.748 123.010 121.223 0.064 0.000 2.431 83 L HA 0.482 4.822 4.340 -0.001 0.000 0.266 83 L C -0.982 175.699 176.870 -0.314 0.000 0.978 83 L CA -0.783 53.953 54.840 -0.172 0.000 0.822 83 L CB 2.161 44.098 42.059 -0.203 0.000 1.310 83 L HN 0.467 nan 8.230 nan 0.000 0.409 84 H N 1.320 120.304 119.070 -0.144 0.000 2.747 84 H HA 0.227 4.783 4.556 -0.001 0.000 0.371 84 H C -0.766 174.432 175.328 -0.216 0.000 1.161 84 H CA -0.915 55.038 56.048 -0.158 0.000 1.167 84 H CB 2.442 32.117 29.762 -0.145 0.000 1.732 84 H HN 0.461 nan 8.280 nan 0.000 0.544 85 N N 2.169 120.809 118.700 -0.099 0.000 2.411 85 N HA -0.103 4.637 4.740 -0.001 0.000 0.265 85 N C 1.020 176.417 175.510 -0.188 0.000 1.266 85 N CA -0.016 52.942 53.050 -0.152 0.000 0.889 85 N CB 0.605 38.988 38.487 -0.175 0.000 1.069 85 N HN 0.491 nan 8.380 nan 0.000 0.476 86 L N 5.092 126.122 121.223 -0.322 0.000 2.129 86 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 86 L C 1.428 178.012 176.870 -0.477 0.000 1.087 86 L CA 1.863 56.427 54.840 -0.460 0.000 0.757 86 L CB -0.486 41.173 42.059 -0.668 0.000 0.896 86 L HN 0.669 nan 8.230 nan 0.000 0.434 87 H N -2.106 116.921 119.070 -0.070 0.000 2.586 87 H HA 0.312 4.868 4.556 -0.000 0.000 0.273 87 H C -0.201 175.089 175.328 -0.063 0.000 0.997 87 H CA 0.348 56.361 56.048 -0.058 0.000 1.177 87 H CB 0.270 30.002 29.762 -0.049 0.000 1.471 87 H HN 0.284 nan 8.280 nan 0.000 0.538 88 D N 0.512 120.894 120.400 -0.031 0.000 2.362 88 D HA 0.067 4.707 4.640 -0.001 0.000 0.232 88 D C 0.701 176.948 176.300 -0.088 0.000 1.329 88 D CA -0.274 53.694 54.000 -0.053 0.000 0.944 88 D CB 0.215 40.966 40.800 -0.081 0.000 1.471 88 D HN -0.037 nan 8.370 nan 0.000 0.533 89 L N 1.622 122.809 121.223 -0.059 0.000 2.265 89 L HA -0.068 4.272 4.340 -0.001 0.000 0.215 89 L C 2.503 179.423 176.870 0.082 0.000 1.117 89 L CA 1.574 56.404 54.840 -0.017 0.000 0.782 89 L CB -0.574 41.397 42.059 -0.147 0.000 0.914 89 L HN 0.506 nan 8.230 nan 0.000 0.441 90 T N -2.437 112.121 114.554 0.007 0.000 2.833 90 T HA -0.231 4.118 4.350 -0.001 0.000 0.269 90 T C 0.898 175.568 174.700 -0.051 0.000 1.054 90 T CA 0.503 62.626 62.100 0.039 0.000 1.135 90 T CB -0.237 68.697 68.868 0.109 0.000 0.869 90 T HN 0.381 nan 8.240 nan 0.000 0.466 91 E N 1.744 121.737 120.200 -0.346 0.000 2.180 91 E HA 0.372 4.721 4.350 -0.001 0.000 0.283 91 E C -0.325 176.108 176.600 -0.278 0.000 1.061 91 E CA -0.858 55.179 56.400 -0.606 0.000 0.861 91 E CB 0.382 29.447 29.700 -1.059 0.000 1.056 91 E HN 0.587 nan 8.360 nan 0.000 0.407 92 R N 3.191 123.543 120.500 -0.247 0.000 2.781 92 R HA 0.357 4.697 4.340 -0.001 0.000 0.269 92 R C -1.188 174.925 176.300 -0.312 0.000 1.025 92 R CA -0.919 54.926 56.100 -0.425 0.000 0.914 92 R CB -0.037 29.800 30.300 -0.772 0.000 1.236 92 R HN 0.317 nan 8.270 nan 0.000 0.465 93 F N 1.902 121.530 119.950 -0.538 0.000 2.623 93 F HA 0.325 4.852 4.527 -0.000 0.000 0.383 93 F C -0.676 175.115 175.800 -0.015 0.000 1.077 93 F CA -0.410 57.488 58.000 -0.170 0.000 1.268 93 F CB 0.334 39.331 39.000 -0.004 0.000 1.053 93 F HN 0.455 nan 8.300 nan 0.000 0.571 94 F N 6.929 126.527 119.950 -0.587 0.000 2.359 94 F HA 0.247 4.773 4.527 -0.001 0.000 0.370 94 F C 1.018 176.341 175.800 -0.795 0.000 1.077 94 F CA -0.952 56.732 58.000 -0.526 0.000 1.136 94 F CB 0.468 39.368 39.000 -0.167 0.000 1.387 94 F HN 0.607 nan 8.300 nan 0.000 0.468 95 S N 3.426 118.631 115.700 -0.824 0.000 2.370 95 S HA -0.121 4.348 4.470 -0.001 0.000 0.226 95 S C 2.209 176.581 174.600 -0.380 0.000 1.033 95 S CA 2.021 59.842 58.200 -0.631 0.000 1.011 95 S CB -0.570 62.475 63.200 -0.258 0.000 0.852 95 S HN 0.804 nan 8.310 nan 0.000 0.457 96 G N 0.624 109.168 108.800 -0.427 0.000 2.418 96 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.217 96 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.217 96 G C 1.573 176.030 174.900 -0.738 0.000 1.158 96 G CA 1.094 45.912 45.100 -0.470 0.000 0.771 96 G HN 0.528 nan 8.290 nan 0.000 0.545 97 K N -0.001 119.542 120.400 -1.427 0.000 2.167 97 K HA 0.060 4.379 4.320 -0.001 0.000 0.203 97 K C 2.691 178.943 176.600 -0.581 0.000 1.052 97 K CA 1.179 56.880 56.287 -0.976 0.000 0.956 97 K CB -0.370 31.525 32.500 -1.007 0.000 0.735 97 K HN 0.225 nan 8.250 nan 0.000 0.451 98 T N 0.250 114.610 114.554 -0.324 0.000 2.720 98 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 98 T C 1.770 176.496 174.700 0.044 0.000 1.037 98 T CA 1.480 63.639 62.100 0.098 0.000 1.144 98 T CB -0.187 68.926 68.868 0.408 0.000 0.864 98 T HN 0.274 nan 8.240 nan 0.000 0.444 99 R N 0.873 121.345 120.500 -0.048 0.000 2.073 99 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 99 R C 2.628 178.901 176.300 -0.046 0.000 1.134 99 R CA 1.478 57.572 56.100 -0.010 0.000 0.952 99 R CB -0.480 29.793 30.300 -0.046 0.000 0.850 99 R HN 0.382 nan 8.270 nan 0.000 0.433 100 A N 1.017 123.744 122.820 -0.155 0.000 1.933 100 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 100 A C 2.200 179.712 177.584 -0.120 0.000 1.175 100 A CA 1.177 53.157 52.037 -0.095 0.000 0.628 100 A CB -0.411 18.492 19.000 -0.160 0.000 0.814 100 A HN 0.343 nan 8.150 nan 0.000 0.444 101 L N -2.113 118.882 121.223 -0.380 0.000 2.095 101 L HA -0.056 4.283 4.340 -0.001 0.000 0.204 101 L C 2.462 179.143 176.870 -0.314 0.000 1.080 101 L CA 1.033 55.567 54.840 -0.510 0.000 0.759 101 L CB -0.413 41.088 42.059 -0.930 0.000 0.914 101 L HN 0.454 nan 8.230 nan 0.000 0.439 102 H N -1.356 117.746 119.070 0.054 0.000 2.594 102 H HA 0.389 4.945 4.556 -0.001 0.000 0.274 102 H C 0.966 176.362 175.328 0.114 0.000 0.982 102 H CA 0.884 57.002 56.048 0.117 0.000 1.228 102 H CB 1.130 30.997 29.762 0.174 0.000 1.447 102 H HN 0.293 nan 8.280 nan 0.000 0.485 103 G N 0.040 108.967 108.800 0.212 0.000 2.334 103 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.315 103 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.315 103 G C 0.976 175.972 174.900 0.161 0.000 1.284 103 G CA 0.153 45.357 45.100 0.174 0.000 0.985 103 G HN 0.182 nan 8.290 nan 0.000 0.504 104 T N -2.503 112.156 114.554 0.175 0.000 2.881 104 T HA 0.132 4.481 4.350 -0.001 0.000 0.270 104 T C 0.925 175.521 174.700 -0.173 0.000 1.068 104 T CA 2.264 64.410 62.100 0.076 0.000 1.131 104 T CB -0.243 68.749 68.868 0.207 0.000 0.871 104 T HN 0.872 nan 8.240 nan 0.000 0.479 105 H N -0.614 118.526 119.070 0.116 0.000 2.980 105 H HA 0.675 5.231 4.556 -0.001 0.000 0.367 105 H C -0.759 174.649 175.328 0.133 0.000 1.206 105 H CA -0.832 55.283 56.048 0.112 0.000 1.126 105 H CB 2.145 31.944 29.762 0.061 0.000 1.838 105 H HN 0.224 nan 8.280 nan 0.000 0.552 106 V N -1.154 118.915 119.914 0.259 0.000 2.864 106 V HA 0.904 5.023 4.120 -0.001 0.000 0.314 106 V C -0.036 176.130 176.094 0.120 0.000 1.073 106 V CA -0.457 61.936 62.300 0.156 0.000 0.956 106 V CB 1.831 33.730 31.823 0.128 0.000 1.023 106 V HN 0.858 nan 8.190 nan 0.000 0.435 107 T N 0.422 114.991 114.554 0.024 0.000 2.645 107 T HA 0.422 4.772 4.350 -0.001 0.000 0.300 107 T C -0.236 174.416 174.700 -0.080 0.000 1.210 107 T CA 0.020 62.114 62.100 -0.010 0.000 1.034 107 T CB 1.636 70.526 68.868 0.037 0.000 1.537 107 T HN 1.076 nan 8.240 nan 0.000 0.492 108 T N 1.682 116.187 114.554 -0.082 0.000 2.849 108 T HA 0.376 4.725 4.350 -0.001 0.000 0.289 108 T C 1.403 176.071 174.700 -0.052 0.000 1.010 108 T CA 1.609 63.660 62.100 -0.082 0.000 1.161 108 T CB -0.276 68.557 68.868 -0.057 0.000 0.989 108 T HN 1.425 nan 8.240 nan 0.000 0.523 109 G N 2.919 111.692 108.800 -0.045 0.000 2.213 109 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.236 109 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.236 109 G C -0.050 174.832 174.900 -0.031 0.000 0.991 109 G CA -0.026 45.065 45.100 -0.015 0.000 0.629 109 G HN 0.687 nan 8.290 nan 0.000 0.517 110 E N 0.507 120.628 120.200 -0.132 0.000 2.280 110 E HA 0.676 5.026 4.350 -0.001 0.000 0.264 110 E C 0.267 176.759 176.600 -0.179 0.000 1.064 110 E CA -0.832 55.343 56.400 -0.374 0.000 0.900 110 E CB 0.694 30.012 29.700 -0.637 0.000 1.123 110 E HN 0.275 nan 8.360 nan 0.000 0.418 111 R N 1.029 121.468 120.500 -0.102 0.000 2.803 111 R HA 0.476 4.816 4.340 -0.001 0.000 0.276 111 R C -0.719 175.642 176.300 0.102 0.000 0.978 111 R CA -0.819 55.267 56.100 -0.024 0.000 0.939 111 R CB 0.490 30.570 30.300 -0.366 0.000 1.179 111 R HN 0.445 nan 8.270 nan 0.000 0.472 112 L N 1.988 123.233 121.223 0.036 0.000 2.257 112 L HA 0.398 4.738 4.340 -0.001 0.000 0.290 112 L C -0.557 176.416 176.870 0.171 0.000 1.044 112 L CA -0.590 54.378 54.840 0.214 0.000 0.810 112 L CB 0.340 42.357 42.059 -0.070 0.000 1.193 112 L HN 0.352 nan 8.230 nan 0.000 0.425 113 W N 1.851 123.403 121.300 0.419 0.000 2.381 113 W HA 0.410 5.070 4.660 -0.000 0.000 0.329 113 W C 0.791 177.491 176.519 0.302 0.000 1.157 113 W CA -0.262 57.251 57.345 0.280 0.000 1.240 113 W CB 1.430 30.983 29.460 0.156 0.000 1.199 113 W HN 0.494 nan 8.180 nan 0.000 0.579 114 S N 2.238 118.208 115.700 0.449 0.000 2.632 114 S HA 0.322 4.792 4.470 -0.001 0.000 0.267 114 S C 0.205 175.029 174.600 0.372 0.000 1.276 114 S CA -1.062 57.329 58.200 0.319 0.000 0.998 114 S CB 0.564 63.885 63.200 0.201 0.000 0.953 114 S HN 0.510 nan 8.310 nan 0.000 0.547 115 N N 0.831 119.642 118.700 0.185 0.000 2.399 115 N HA 0.125 4.865 4.740 -0.001 0.000 0.250 115 N C -0.178 175.357 175.510 0.041 0.000 1.272 115 N CA -0.518 52.480 53.050 -0.087 0.000 0.928 115 N CB -0.275 38.033 38.487 -0.299 0.000 1.158 115 N HN 0.711 nan 8.380 nan 0.000 0.463 116 L N -0.128 120.987 121.223 -0.180 0.000 2.456 116 L HA 0.172 4.512 4.340 -0.001 0.000 0.272 116 L C -0.980 175.765 176.870 -0.208 0.000 1.189 116 L CA -1.233 53.546 54.840 -0.103 0.000 0.846 116 L CB 0.171 42.172 42.059 -0.097 0.000 1.111 116 L HN 0.529 nan 8.230 nan 0.000 0.475 117 P HA -0.002 nan 4.420 nan 0.000 0.257 117 P C 0.668 177.833 177.300 -0.225 0.000 1.281 117 P CA 0.470 63.417 63.100 -0.255 0.000 0.826 117 P CB 0.195 31.739 31.700 -0.259 0.000 1.237 118 Y N 0.163 120.499 120.300 0.061 0.000 2.243 118 Y HA 0.064 4.615 4.550 0.000 0.000 0.293 118 Y C 1.557 177.537 175.900 0.133 0.000 1.124 118 Y CA -0.373 57.775 58.100 0.081 0.000 1.159 118 Y CB -1.269 37.228 38.460 0.062 0.000 1.008 118 Y HN -0.237 nan 8.280 nan 0.000 0.527 119 L N 2.366 123.781 121.223 0.319 0.000 3.756 119 L HA -0.292 4.047 4.340 -0.001 0.000 0.523 119 L C 0.166 177.291 176.870 0.425 0.000 1.021 119 L CA 0.910 55.962 54.840 0.353 0.000 0.844 119 L CB -0.583 41.614 42.059 0.230 0.000 0.982 119 L HN 0.443 nan 8.230 nan 0.000 0.702 120 R N 2.584 123.355 120.500 0.452 0.000 2.817 120 R HA 0.873 5.212 4.340 -0.001 0.000 0.268 120 R C -2.875 173.510 176.300 0.141 0.000 1.027 120 R CA -2.084 54.238 56.100 0.369 0.000 0.928 120 R CB 0.619 31.046 30.300 0.212 0.000 1.228 120 R HN 0.055 nan 8.270 nan 0.000 0.469 124 T N 1.777 116.439 114.554 0.181 0.000 2.824 124 T HA 0.568 4.917 4.350 -0.001 0.000 0.282 124 T C -0.155 174.612 174.700 0.112 0.000 0.993 124 T CA -0.199 62.001 62.100 0.167 0.000 0.967 124 T CB 0.856 69.892 68.868 0.280 0.000 0.960 124 T HN 0.493 nan 8.240 nan 0.000 0.441 125 I N 4.185 124.737 120.570 -0.030 0.000 2.452 125 I HA 0.193 4.363 4.170 -0.001 0.000 0.287 125 I C 1.398 177.435 176.117 -0.134 0.000 1.079 125 I CA -0.021 61.113 61.300 -0.276 0.000 1.387 125 I CB 0.658 38.435 38.000 -0.371 0.000 1.404 125 I HN 0.721 nan 8.210 nan 0.000 0.522 126 I N 1.621 122.118 120.570 -0.122 0.000 4.035 126 I HA 0.357 4.526 4.170 -0.001 0.000 0.321 126 I C 0.050 176.130 176.117 -0.062 0.000 1.289 126 I CA 0.355 61.642 61.300 -0.022 0.000 1.236 126 I CB 0.347 38.402 38.000 0.091 0.000 1.076 126 I HN 0.352 nan 8.210 nan 0.000 0.418 127 E N 1.747 121.878 120.200 -0.115 0.000 2.335 127 E HA 0.376 4.725 4.350 -0.001 0.000 0.280 127 E C -1.686 174.820 176.600 -0.157 0.000 0.918 127 E CA -0.373 55.978 56.400 -0.082 0.000 0.765 127 E CB 2.598 32.321 29.700 0.039 0.000 1.218 127 E HN 0.106 nan 8.360 nan 0.000 0.425 128 D N 1.203 121.515 120.400 -0.148 0.000 2.386 128 D HA 0.106 4.745 4.640 -0.001 0.000 0.247 128 D C 0.705 176.935 176.300 -0.116 0.000 1.336 128 D CA -0.376 53.544 54.000 -0.134 0.000 0.976 128 D CB 1.122 41.879 40.800 -0.072 0.000 1.257 128 D HN 0.347 nan 8.370 nan 0.000 0.570 129 T N 0.940 115.360 114.554 -0.223 0.000 3.051 129 T HA -0.037 4.313 4.350 -0.001 0.000 0.269 129 T C 1.579 176.325 174.700 0.078 0.000 1.127 129 T CA 0.569 62.577 62.100 -0.154 0.000 1.107 129 T CB -0.129 68.534 68.868 -0.342 0.000 0.898 129 T HN 0.419 nan 8.240 nan 0.000 0.517 130 L N 0.769 121.993 121.223 0.002 0.000 2.685 130 L HA 0.418 4.758 4.340 -0.001 0.000 0.233 130 L C 2.519 179.103 176.870 -0.475 0.000 1.173 130 L CA -0.097 54.567 54.840 -0.294 0.000 0.961 130 L CB -0.244 41.666 42.059 -0.248 0.000 1.217 130 L HN 0.383 nan 8.230 nan 0.000 0.478 131 G N 0.794 109.501 108.800 -0.155 0.000 2.479 131 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 131 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 131 G C 1.281 176.144 174.900 -0.062 0.000 1.115 131 G CA 0.422 45.475 45.100 -0.077 0.000 0.757 131 G HN 0.726 nan 8.290 nan 0.000 0.560 132 W N -0.497 120.829 121.300 0.043 0.000 2.525 132 W HA 0.008 4.667 4.660 -0.001 0.000 0.259 132 W C 1.700 178.238 176.519 0.031 0.000 1.253 132 W CA 0.372 57.731 57.345 0.023 0.000 1.262 132 W CB -0.935 28.527 29.460 0.004 0.000 1.122 132 W HN 0.258 nan 8.180 nan 0.000 0.607 133 Y N 2.397 122.256 120.300 -0.735 0.000 2.145 133 Y HA 0.102 4.652 4.550 -0.000 0.000 0.286 133 Y C 2.199 177.965 175.900 -0.223 0.000 1.145 133 Y CA 3.021 60.695 58.100 -0.710 0.000 1.148 133 Y CB -0.575 37.323 38.460 -0.937 0.000 0.981 133 Y HN 0.154 nan 8.280 nan 0.000 0.507 134 G N 0.553 109.326 108.800 -0.044 0.000 2.550 134 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.277 134 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.277 134 G C -0.499 174.419 174.900 0.029 0.000 1.190 134 G CA 0.118 45.207 45.100 -0.018 0.000 0.971 134 G HN 0.355 nan 8.290 nan 0.000 0.559 135 I N 2.502 123.069 120.570 -0.006 0.000 2.410 135 I HA 0.356 4.525 4.170 -0.001 0.000 0.286 135 I C -0.014 176.099 176.117 -0.007 0.000 1.009 135 I CA -0.668 60.652 61.300 0.034 0.000 1.111 135 I CB 1.666 39.693 38.000 0.045 0.000 1.262 135 I HN 0.777 nan 8.210 nan 0.000 0.443 136 D N 4.496 124.927 120.400 0.052 0.000 2.414 136 D HA 0.003 4.643 4.640 -0.001 0.000 0.251 136 D C 1.081 177.364 176.300 -0.029 0.000 1.252 136 D CA -0.441 53.548 54.000 -0.019 0.000 0.999 136 D CB 0.538 41.394 40.800 0.093 0.000 1.093 136 D HN 0.648 nan 8.370 nan 0.000 0.515 137 Q N -1.139 118.546 119.800 -0.192 0.000 2.297 137 Q HA -0.231 4.108 4.340 -0.001 0.000 0.208 137 Q C 0.877 176.662 176.000 -0.358 0.000 0.981 137 Q CA 1.406 57.005 55.803 -0.340 0.000 0.876 137 Q CB -0.609 27.805 28.738 -0.540 0.000 0.921 137 Q HN 0.639 nan 8.270 nan 0.000 0.446 138 Y N -0.119 120.210 120.300 0.049 0.000 2.462 138 Y HA 0.369 4.919 4.550 -0.001 0.000 0.261 138 Y C 1.511 177.528 175.900 0.195 0.000 1.146 138 Y CA 0.120 58.232 58.100 0.019 0.000 1.283 138 Y CB 0.827 39.189 38.460 -0.163 0.000 1.090 138 Y HN 0.289 nan 8.280 nan 0.000 0.526 139 G N -0.153 108.859 108.800 0.352 0.000 2.144 139 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 139 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 139 G C 0.505 175.642 174.900 0.395 0.000 0.988 139 G CA -0.220 45.103 45.100 0.372 0.000 0.659 139 G HN 0.705 nan 8.290 nan 0.000 0.522 140 G N -0.401 108.685 108.800 0.475 0.000 2.395 140 G HA2 0.689 4.649 3.960 -0.001 0.000 0.283 140 G HA3 0.689 4.649 3.960 -0.001 0.000 0.283 140 G C -0.112 174.836 174.900 0.078 0.000 1.178 140 G CA 0.727 46.012 45.100 0.308 0.000 0.837 140 G HN 0.870 nan 8.290 nan 0.000 0.518 141 S N -0.880 114.597 115.700 -0.372 0.000 2.671 141 S HA 0.638 5.107 4.470 -0.001 0.000 0.277 141 S C -0.556 173.609 174.600 -0.724 0.000 1.165 141 S CA -0.544 57.295 58.200 -0.602 0.000 0.822 141 S CB 1.903 64.576 63.200 -0.879 0.000 1.150 141 S HN 0.560 nan 8.310 nan 0.000 0.479 142 V N 2.403 121.959 119.914 -0.596 0.000 2.713 142 V HA 0.552 4.672 4.120 -0.001 0.000 0.307 142 V C -0.746 175.207 176.094 -0.234 0.000 1.052 142 V CA -0.497 61.489 62.300 -0.524 0.000 0.967 142 V CB 0.777 32.086 31.823 -0.856 0.000 1.019 142 V HN 0.998 nan 8.190 nan 0.000 0.459 143 H N 0.929 120.069 119.070 0.116 0.000 3.113 143 H HA -0.109 4.446 4.556 -0.001 0.000 0.358 143 H C -0.296 175.122 175.328 0.150 0.000 1.239 143 H CA 0.489 56.595 56.048 0.096 0.000 1.199 143 H CB -0.920 28.862 29.762 0.033 0.000 1.577 143 H HN 1.057 nan 8.280 nan 0.000 0.430 144 D N 0.113 120.621 120.400 0.180 0.000 2.225 144 D HA 0.418 5.057 4.640 -0.001 0.000 0.249 144 D C 1.164 177.456 176.300 -0.013 0.000 1.052 144 D CA -0.359 53.569 54.000 -0.121 0.000 0.909 144 D CB 1.592 42.251 40.800 -0.235 0.000 1.186 144 D HN 0.176 nan 8.370 nan 0.000 0.431 145 V N 0.875 120.740 119.914 -0.082 0.000 2.915 145 V HA 0.281 4.401 4.120 -0.001 0.000 0.364 145 V C 0.816 176.885 176.094 -0.041 0.000 1.354 145 V CA -0.177 62.152 62.300 0.048 0.000 1.213 145 V CB -1.142 30.786 31.823 0.175 0.000 1.268 145 V HN 0.699 nan 8.190 nan 0.000 0.557 146 I N -2.184 118.306 120.570 -0.134 0.000 4.471 146 I HA 0.685 4.854 4.170 -0.001 0.000 0.326 146 I C 1.237 177.153 176.117 -0.336 0.000 1.300 146 I CA 0.258 61.455 61.300 -0.172 0.000 1.237 146 I CB 0.136 38.023 38.000 -0.188 0.000 1.195 146 I HN 0.218 nan 8.210 nan 0.000 0.427 147 G N 1.350 109.970 108.800 -0.300 0.000 2.563 147 G HA2 0.401 4.361 3.960 -0.001 0.000 0.283 147 G HA3 0.401 4.361 3.960 -0.001 0.000 0.283 147 G C 0.737 175.596 174.900 -0.069 0.000 1.309 147 G CA 0.597 45.538 45.100 -0.265 0.000 1.022 147 G HN 0.316 nan 8.290 nan 0.000 0.501 148 T N -3.445 111.111 114.554 0.005 0.000 3.098 148 T HA 0.326 4.675 4.350 -0.001 0.000 0.246 148 T C 0.563 175.321 174.700 0.096 0.000 0.983 148 T CA 0.670 62.799 62.100 0.048 0.000 1.094 148 T CB 0.169 69.058 68.868 0.034 0.000 1.035 148 T HN 1.242 nan 8.240 nan 0.000 0.456 149 R N 0.084 120.651 120.500 0.112 0.000 6.750 149 R HA 0.116 4.455 4.340 -0.001 0.000 0.242 149 R C -0.661 175.723 176.300 0.139 0.000 0.885 149 R CA -0.565 55.615 56.100 0.135 0.000 1.656 149 R CB -1.525 28.865 30.300 0.151 0.000 1.184 149 R HN 0.564 nan 8.270 nan 0.000 0.835 150 C N 0.745 120.130 119.300 0.142 0.000 2.657 150 C HA 0.626 5.085 4.460 -0.001 0.000 0.420 150 C C 0.308 175.396 174.990 0.163 0.000 1.323 150 C CA 0.678 59.778 59.018 0.135 0.000 1.894 150 C CB -0.588 27.225 27.740 0.121 0.000 2.681 150 C HN 0.971 nan 8.230 nan 0.000 0.613 151 D N 1.722 122.207 120.400 0.141 0.000 2.655 151 D HA 0.518 5.157 4.640 -0.001 0.000 0.229 151 D C -2.328 174.028 176.300 0.094 0.000 1.229 151 D CA -1.335 52.757 54.000 0.153 0.000 0.807 151 D CB 1.390 42.247 40.800 0.094 0.000 1.514 151 D HN 0.257 nan 8.370 nan 0.000 0.444 152 P HA -0.098 nan 4.420 nan 0.000 0.225 152 P C 0.644 177.824 177.300 -0.201 0.000 1.156 152 P CA 0.881 63.917 63.100 -0.107 0.000 0.787 152 P CB 0.014 31.599 31.700 -0.191 0.000 0.802 153 Y N 0.779 121.095 120.300 0.026 0.000 2.184 153 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 153 Y C 2.773 178.667 175.900 -0.010 0.000 1.129 153 Y CA 1.725 59.824 58.100 -0.000 0.000 1.144 153 Y CB -1.859 36.585 38.460 -0.026 0.000 0.995 153 Y HN -0.094 nan 8.280 nan 0.000 0.513 154 T N -0.354 114.284 114.554 0.140 0.000 2.720 154 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 154 T C 2.280 177.001 174.700 0.035 0.000 1.037 154 T CA 1.451 63.597 62.100 0.077 0.000 1.144 154 T CB -1.007 67.905 68.868 0.073 0.000 0.864 154 T HN 0.611 nan 8.240 nan 0.000 0.444 155 G N 1.773 110.583 108.800 0.016 0.000 2.446 155 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.217 155 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.217 155 G C 1.544 176.414 174.900 -0.050 0.000 1.168 155 G CA 0.862 45.950 45.100 -0.020 0.000 0.771 155 G HN 0.510 nan 8.290 nan 0.000 0.551 156 N N 0.362 119.018 118.700 -0.074 0.000 2.120 156 N HA -0.100 4.640 4.740 -0.001 0.000 0.188 156 N C 2.313 177.791 175.510 -0.053 0.000 1.024 156 N CA 1.403 54.380 53.050 -0.122 0.000 0.852 156 N CB -0.168 38.224 38.487 -0.158 0.000 1.003 156 N HN 0.241 nan 8.380 nan 0.000 0.424 157 L N 1.447 122.667 121.223 -0.005 0.000 2.013 157 L HA -0.121 4.219 4.340 -0.001 0.000 0.212 157 L C 2.134 179.006 176.870 0.003 0.000 1.073 157 L CA 1.619 56.467 54.840 0.013 0.000 0.753 157 L CB -0.575 41.505 42.059 0.034 0.000 0.890 157 L HN 0.221 nan 8.230 nan 0.000 0.432 158 L N -1.590 119.633 121.223 -0.001 0.000 2.298 158 L HA 0.154 4.494 4.340 -0.001 0.000 0.209 158 L C 2.080 178.942 176.870 -0.013 0.000 1.084 158 L CA 0.739 55.578 54.840 -0.001 0.000 0.816 158 L CB -0.415 41.648 42.059 0.006 0.000 0.967 158 L HN 0.334 nan 8.230 nan 0.000 0.460 159 A N -0.636 122.167 122.820 -0.028 0.000 2.456 159 A HA 0.524 4.844 4.320 -0.001 0.000 0.237 159 A C 1.058 178.616 177.584 -0.043 0.000 1.217 159 A CA 0.422 52.438 52.037 -0.034 0.000 0.962 159 A CB 0.213 19.186 19.000 -0.045 0.000 1.079 159 A HN 0.343 nan 8.150 nan 0.000 0.536 160 G N -1.135 107.629 108.800 -0.059 0.000 2.888 160 G HA2 0.426 4.386 3.960 -0.001 0.000 0.441 160 G HA3 0.426 4.386 3.960 -0.001 0.000 0.441 160 G C 0.971 175.791 174.900 -0.134 0.000 1.461 160 G CA 0.053 45.102 45.100 -0.084 0.000 0.897 160 G HN 2.511 nan 8.290 nan 0.000 0.547 161 G N -0.857 107.823 108.800 -0.200 0.000 2.796 161 G HA2 0.309 4.268 3.960 -0.001 0.000 0.571 161 G HA3 0.309 4.268 3.960 -0.001 0.000 0.571 161 G C -0.539 174.026 174.900 -0.558 0.000 1.370 161 G CA 0.389 45.363 45.100 -0.211 0.000 0.856 161 G HN 2.013 nan 8.290 nan 0.000 0.538 162 H N -0.777 118.271 119.070 -0.036 0.000 3.078 162 H HA 0.445 5.000 4.556 -0.001 0.000 0.319 162 H C -1.401 173.758 175.328 -0.281 0.000 0.995 162 H CA -0.378 55.602 56.048 -0.115 0.000 1.417 162 H CB 1.615 31.338 29.762 -0.065 0.000 1.598 162 H HN 0.574 nan 8.280 nan 0.000 0.515 163 Y N 3.020 123.149 120.300 -0.286 0.000 2.364 163 Y HA 0.218 4.768 4.550 0.000 0.000 0.340 163 Y C 0.233 176.011 175.900 -0.205 0.000 0.975 163 Y CA -0.599 57.338 58.100 -0.271 0.000 1.089 163 Y CB 0.904 39.302 38.460 -0.102 0.000 1.192 163 Y HN 0.563 nan 8.280 nan 0.000 0.454 164 H N 4.094 122.850 119.070 -0.523 0.000 2.652 164 H HA 0.212 4.767 4.556 -0.001 0.000 0.274 164 H C 0.171 175.135 175.328 -0.607 0.000 1.021 164 H CA 0.389 56.205 56.048 -0.387 0.000 1.187 164 H CB 0.424 30.024 29.762 -0.270 0.000 1.505 164 H HN 0.757 nan 8.280 nan 0.000 0.530 165 H N -0.452 118.286 119.070 -0.553 0.000 2.512 165 H HA 0.165 4.720 4.556 -0.002 0.000 0.276 165 H C 0.291 175.704 175.328 0.141 0.000 1.126 165 H CA -0.234 55.694 56.048 -0.200 0.000 1.060 165 H CB 0.178 29.806 29.762 -0.224 0.000 1.646 165 H HN 0.126 nan 8.280 nan 0.000 0.571 166 C N 0.333 119.795 119.300 0.271 0.000 2.700 166 C HA -0.054 4.405 4.460 -0.001 0.000 0.397 166 C C 2.402 177.497 174.990 0.174 0.000 1.301 166 C CA -0.495 58.690 59.018 0.280 0.000 2.219 166 C CB 0.697 28.590 27.740 0.256 0.000 2.699 166 C HN 0.683 nan 8.230 nan 0.000 0.669 167 C N 0.261 119.664 119.300 0.172 0.000 2.413 167 C HA -0.145 4.315 4.460 -0.001 0.000 0.276 167 C C 2.596 177.658 174.990 0.119 0.000 1.248 167 C CA 1.691 60.788 59.018 0.131 0.000 1.742 167 C CB -1.916 25.903 27.740 0.130 0.000 2.017 167 C HN 1.093 nan 8.230 nan 0.000 0.481 168 H N 1.166 120.282 119.070 0.077 0.000 2.319 168 H HA -0.141 4.415 4.556 0.000 0.000 0.297 168 H C 2.228 177.587 175.328 0.051 0.000 1.097 168 H CA 2.378 58.473 56.048 0.077 0.000 1.285 168 H CB -0.162 29.678 29.762 0.130 0.000 1.368 168 H HN 0.355 nan 8.280 nan 0.000 0.495 169 S N 0.024 115.724 115.700 0.000 0.000 2.368 169 S HA -0.126 4.344 4.470 -0.001 0.000 0.224 169 S C 1.917 176.428 174.600 -0.148 0.000 1.029 169 S CA 0.946 59.081 58.200 -0.110 0.000 0.988 169 S CB -0.156 63.000 63.200 -0.072 0.000 0.838 169 S HN 0.548 nan 8.310 nan 0.000 0.462 170 N N 2.008 120.654 118.700 -0.091 0.000 2.069 170 N HA -0.022 4.718 4.740 -0.001 0.000 0.191 170 N C 1.676 177.144 175.510 -0.071 0.000 1.031 170 N CA 0.980 53.988 53.050 -0.069 0.000 0.852 170 N CB -0.693 37.801 38.487 0.012 0.000 1.018 170 N HN 0.330 nan 8.380 nan 0.000 0.423 171 L N 0.541 121.718 121.223 -0.076 0.000 2.046 171 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 171 L C 2.241 179.034 176.870 -0.128 0.000 1.077 171 L CA 1.138 55.923 54.840 -0.091 0.000 0.747 171 L CB -0.838 41.165 42.059 -0.095 0.000 0.896 171 L HN 0.165 nan 8.230 nan 0.000 0.432 172 T N -0.645 113.790 114.554 -0.197 0.000 2.674 172 T HA -0.184 4.165 4.350 -0.001 0.000 0.265 172 T C 2.043 176.655 174.700 -0.147 0.000 1.039 172 T CA 1.280 63.262 62.100 -0.197 0.000 1.150 172 T CB -0.171 68.540 68.868 -0.262 0.000 0.864 172 T HN 0.276 nan 8.240 nan 0.000 0.427 173 R N 0.922 121.336 120.500 -0.144 0.000 2.083 173 R HA -0.013 4.326 4.340 -0.001 0.000 0.237 173 R C 2.848 179.099 176.300 -0.082 0.000 1.137 173 R CA 1.368 57.397 56.100 -0.119 0.000 0.951 173 R CB -0.588 29.638 30.300 -0.123 0.000 0.851 173 R HN 0.373 nan 8.270 nan 0.000 0.434 174 A N 1.268 124.048 122.820 -0.067 0.000 1.908 174 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 174 A C 2.104 179.665 177.584 -0.039 0.000 1.181 174 A CA 1.183 53.197 52.037 -0.038 0.000 0.627 174 A CB -0.466 18.515 19.000 -0.032 0.000 0.818 174 A HN 0.233 nan 8.150 nan 0.000 0.445 175 L N -0.421 120.759 121.223 -0.073 0.000 2.027 175 L HA 0.012 4.351 4.340 -0.001 0.000 0.206 175 L C 2.698 179.528 176.870 -0.067 0.000 1.074 175 L CA 2.114 56.899 54.840 -0.091 0.000 0.745 175 L CB -0.819 41.169 42.059 -0.118 0.000 0.898 175 L HN 0.335 nan 8.230 nan 0.000 0.433 176 A N -0.721 122.053 122.820 -0.078 0.000 1.877 176 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 176 A C 1.995 179.545 177.584 -0.056 0.000 1.186 176 A CA 1.943 53.933 52.037 -0.077 0.000 0.620 176 A CB -0.872 18.067 19.000 -0.102 0.000 0.822 176 A HN 0.521 nan 8.150 nan 0.000 0.443 177 D N -1.530 118.844 120.400 -0.043 0.000 2.117 177 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 177 D C 1.754 178.040 176.300 -0.024 0.000 0.987 177 D CA 1.745 55.725 54.000 -0.033 0.000 0.829 177 D CB -0.507 40.280 40.800 -0.021 0.000 0.961 177 D HN 0.733 nan 8.370 nan 0.000 0.460 178 H N -0.487 118.533 119.070 -0.084 0.000 2.389 178 H HA -0.053 4.502 4.556 -0.002 0.000 0.299 178 H C 1.902 177.174 175.328 -0.094 0.000 1.081 178 H CA 2.344 58.340 56.048 -0.087 0.000 1.345 178 H CB 0.195 29.893 29.762 -0.106 0.000 1.393 178 H HN 0.178 nan 8.280 nan 0.000 0.520 179 T N -4.380 110.177 114.554 0.005 0.000 3.037 179 T HA 0.211 4.561 4.350 -0.001 0.000 0.252 179 T C 1.827 176.487 174.700 -0.067 0.000 1.073 179 T CA 0.596 62.672 62.100 -0.040 0.000 1.091 179 T CB 0.093 68.928 68.868 -0.055 0.000 0.935 179 T HN 0.530 nan 8.240 nan 0.000 0.488 180 G N 1.461 110.221 108.800 -0.067 0.000 2.179 180 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.260 180 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.260 180 G C 0.032 174.899 174.900 -0.054 0.000 0.977 180 G CA 0.232 45.295 45.100 -0.062 0.000 0.641 180 G HN 0.643 nan 8.290 nan 0.000 0.533 181 L N 1.294 122.483 121.223 -0.056 0.000 2.483 181 L HA 0.272 4.612 4.340 -0.001 0.000 0.276 181 L C -1.376 175.462 176.870 -0.052 0.000 1.213 181 L CA -1.628 53.183 54.840 -0.049 0.000 0.843 181 L CB 0.245 42.271 42.059 -0.054 0.000 1.107 181 L HN -0.055 nan 8.230 nan 0.000 0.487 182 P HA -0.074 nan 4.420 nan 0.000 0.266 182 P C 0.483 177.737 177.300 -0.078 0.000 1.195 182 P CA -0.223 62.852 63.100 -0.042 0.000 0.768 182 P CB 0.568 32.267 31.700 -0.002 0.000 0.838 183 L N 3.905 125.036 121.223 -0.153 0.000 2.013 183 L HA -0.250 4.090 4.340 -0.001 0.000 0.212 183 L C 1.867 178.568 176.870 -0.282 0.000 1.073 183 L CA 2.233 56.906 54.840 -0.278 0.000 0.753 183 L CB -1.145 40.649 42.059 -0.441 0.000 0.890 183 L HN 0.486 nan 8.230 nan 0.000 0.432 184 H N -1.577 117.495 119.070 0.004 0.000 2.529 184 H HA 0.008 4.564 4.556 0.001 0.000 0.277 184 H C 2.000 177.341 175.328 0.023 0.000 0.999 184 H CA 0.913 56.976 56.048 0.026 0.000 1.256 184 H CB 0.221 30.003 29.762 0.034 0.000 1.402 184 H HN 0.493 nan 8.280 nan 0.000 0.566 185 E N 0.619 120.868 120.200 0.083 0.000 2.076 185 E HA -0.074 4.276 4.350 -0.001 0.000 0.190 185 E C 2.421 179.034 176.600 0.023 0.000 0.979 185 E CA 0.635 57.064 56.400 0.048 0.000 0.807 185 E CB 0.008 29.723 29.700 0.025 0.000 0.761 185 E HN 0.468 nan 8.360 nan 0.000 0.454 186 A N 1.631 124.442 122.820 -0.016 0.000 1.908 186 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 186 A C 1.434 179.012 177.584 -0.010 0.000 1.181 186 A CA 0.971 52.986 52.037 -0.038 0.000 0.627 186 A CB -0.490 18.463 19.000 -0.078 0.000 0.818 186 A HN 0.272 nan 8.150 nan 0.000 0.445 190 V N 2.996 123.031 119.914 0.202 0.000 2.673 190 V HA 0.098 4.217 4.120 -0.001 0.000 0.303 190 V C 0.022 176.213 176.094 0.161 0.000 1.046 190 V CA 0.293 62.652 62.300 0.100 0.000 1.126 190 V CB 0.257 32.072 31.823 -0.013 0.000 0.934 190 V HN 0.267 nan 8.190 nan 0.000 0.487 191 H N 1.200 120.339 119.070 0.115 0.000 2.949 191 H HA 0.489 5.045 4.556 -0.000 0.000 0.356 191 H C -1.162 174.235 175.328 0.116 0.000 1.212 191 H CA -1.322 54.779 56.048 0.089 0.000 1.136 191 H CB 1.137 30.917 29.762 0.030 0.000 1.869 191 H HN 0.453 nan 8.280 nan 0.000 0.556 192 D N 1.556 122.084 120.400 0.214 0.000 2.493 192 D HA 0.151 4.791 4.640 -0.001 0.000 0.240 192 D C 0.862 177.312 176.300 0.250 0.000 1.142 192 D CA 0.117 54.211 54.000 0.157 0.000 0.872 192 D CB 1.023 41.879 40.800 0.094 0.000 1.173 192 D HN 0.482 nan 8.370 nan 0.000 0.467 193 V N 0.298 120.345 119.914 0.222 0.000 3.036 193 V HA 0.415 4.534 4.120 -0.001 0.000 0.308 193 V C -0.011 176.318 176.094 0.391 0.000 1.070 193 V CA -1.113 61.351 62.300 0.273 0.000 1.056 193 V CB 1.294 33.203 31.823 0.143 0.000 1.084 193 V HN 0.328 nan 8.190 nan 0.000 0.471 194 L N 2.827 124.226 121.223 0.294 0.000 2.265 194 L HA 0.484 4.824 4.340 -0.001 0.000 0.288 194 L C 0.222 177.162 176.870 0.117 0.000 1.058 194 L CA 0.153 55.097 54.840 0.173 0.000 0.809 194 L CB 0.327 42.355 42.059 -0.051 0.000 1.179 194 L HN 0.736 nan 8.230 nan 0.000 0.429 195 N N 4.885 123.665 118.700 0.134 0.000 2.968 195 N HA 0.102 4.841 4.740 -0.001 0.000 0.271 195 N C -0.837 174.749 175.510 0.128 0.000 1.174 195 N CA -0.106 53.018 53.050 0.123 0.000 1.096 195 N CB 0.562 39.125 38.487 0.127 0.000 1.403 195 N HN 0.410 nan 8.380 nan 0.000 0.522 196 V N 4.091 124.042 119.914 0.061 0.000 2.485 196 V HA 0.075 4.195 4.120 -0.001 0.000 0.287 196 V C 0.199 176.286 176.094 -0.011 0.000 1.022 196 V CA 0.249 62.509 62.300 -0.067 0.000 1.067 196 V CB -1.260 30.369 31.823 -0.324 0.000 0.967 196 V HN 0.449 nan 8.190 nan 0.000 0.479 200 T N 2.562 117.035 114.554 -0.135 0.000 2.792 200 T HA 0.978 5.328 4.350 -0.001 0.000 0.303 200 T C -0.188 174.170 174.700 -0.570 0.000 1.310 200 T CA 0.230 62.100 62.100 -0.382 0.000 1.007 200 T CB 1.486 70.210 68.868 -0.239 0.000 1.335 200 T HN 2.196 nan 8.240 nan 0.000 0.504 201 G N -0.153 107.843 108.800 -1.339 0.000 2.494 201 G HA2 0.557 4.516 3.960 -0.001 0.000 0.308 201 G HA3 0.557 4.516 3.960 -0.001 0.000 0.308 201 G C -2.289 171.986 174.900 -1.042 0.000 1.263 201 G CA -0.887 43.636 45.100 -0.961 0.000 0.840 201 G HN 0.632 nan 8.290 nan 0.000 0.479 202 F N 1.458 121.407 119.950 -0.002 0.000 2.482 202 F HA 0.534 5.060 4.527 -0.000 0.000 0.331 202 F C 1.181 177.259 175.800 0.463 0.000 1.115 202 F CA -0.524 57.615 58.000 0.232 0.000 0.955 202 F CB 2.030 41.130 39.000 0.167 0.000 1.136 202 F HN 0.544 nan 8.300 nan 0.000 0.452 203 T N -0.281 114.676 114.554 0.671 0.000 2.946 203 T HA 0.086 4.436 4.350 -0.001 0.000 0.311 203 T C 1.205 176.091 174.700 0.310 0.000 1.063 203 T CA -0.488 61.868 62.100 0.427 0.000 1.139 203 T CB 0.816 69.837 68.868 0.256 0.000 0.994 203 T HN 0.563 nan 8.240 nan 0.000 0.547 204 R N 1.292 121.931 120.500 0.233 0.000 2.148 204 R HA 0.021 4.361 4.340 -0.001 0.000 0.223 204 R C 2.129 178.503 176.300 0.123 0.000 1.088 204 R CA 1.467 57.670 56.100 0.171 0.000 0.985 204 R CB -0.365 30.017 30.300 0.137 0.000 0.880 204 R HN 0.920 nan 8.270 nan 0.000 0.451 205 D N -1.995 118.470 120.400 0.109 0.000 2.240 205 D HA -0.050 4.589 4.640 -0.001 0.000 0.206 205 D C 1.184 177.531 176.300 0.079 0.000 0.963 205 D CA 1.475 55.523 54.000 0.079 0.000 0.863 205 D CB -0.240 40.597 40.800 0.061 0.000 0.973 205 D HN 0.282 nan 8.370 nan 0.000 0.501 206 T N -5.195 109.421 114.554 0.103 0.000 2.986 206 T HA 0.409 4.758 4.350 -0.001 0.000 0.264 206 T C 1.634 176.401 174.700 0.112 0.000 0.964 206 T CA 0.432 62.589 62.100 0.095 0.000 0.895 206 T CB 0.342 69.265 68.868 0.092 0.000 1.163 206 T HN 0.324 nan 8.240 nan 0.000 0.517 207 G N 1.761 110.655 108.800 0.158 0.000 2.160 207 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.251 207 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.251 207 G C -0.227 174.829 174.900 0.260 0.000 1.008 207 G CA 0.210 45.408 45.100 0.163 0.000 0.724 207 G HN 0.711 nan 8.290 nan 0.000 0.514 208 Q N -1.086 118.913 119.800 0.331 0.000 2.259 208 Q HA 0.468 4.807 4.340 -0.001 0.000 0.249 208 Q C -0.064 176.269 176.000 0.554 0.000 0.914 208 Q CA -0.995 55.036 55.803 0.380 0.000 0.904 208 Q CB 1.156 30.046 28.738 0.254 0.000 1.213 208 Q HN 0.306 nan 8.270 nan 0.000 0.428 209 Y N 3.972 124.485 120.300 0.355 0.000 2.544 209 Y HA 0.131 4.681 4.550 -0.001 0.000 0.330 209 Y C -0.900 175.048 175.900 0.081 0.000 1.136 209 Y CA -0.574 57.570 58.100 0.073 0.000 1.417 209 Y CB -0.136 38.353 38.460 0.049 0.000 1.229 209 Y HN 0.482 nan 8.280 nan 0.000 0.532 213 A N 1.357 124.186 122.820 0.015 0.000 2.580 213 A HA 0.163 4.483 4.320 -0.001 0.000 0.244 213 A C 0.393 177.985 177.584 0.012 0.000 1.045 213 A CA 0.660 52.708 52.037 0.019 0.000 0.761 213 A CB -0.130 18.887 19.000 0.029 0.000 0.962 213 A HN 0.611 nan 8.150 nan 0.000 0.512 214 S N 3.448 119.149 115.700 0.002 0.000 2.564 214 S HA 0.351 4.821 4.470 -0.001 0.000 0.278 214 S C -0.925 173.662 174.600 -0.021 0.000 1.333 214 S CA -0.787 57.392 58.200 -0.034 0.000 1.048 214 S CB 0.506 63.705 63.200 -0.002 0.000 0.900 214 S HN 0.606 nan 8.310 nan 0.000 0.505 215 P HA 0.056 nan 4.420 nan 0.000 0.245 215 P C 0.544 177.878 177.300 0.055 0.000 1.212 215 P CA 0.016 63.157 63.100 0.069 0.000 0.774 215 P CB -0.081 31.684 31.700 0.107 0.000 0.999 216 V N 2.004 121.883 119.914 -0.057 0.000 2.763 216 V HA 0.065 4.184 4.120 -0.001 0.000 0.306 216 V C 0.329 176.348 176.094 -0.125 0.000 1.059 216 V CA 0.374 62.574 62.300 -0.167 0.000 1.138 216 V CB -0.008 31.552 31.823 -0.438 0.000 0.940 216 V HN 0.083 nan 8.190 nan 0.000 0.489 217 R N 4.720 125.145 120.500 -0.125 0.000 2.808 217 R HA 0.480 4.820 4.340 -0.001 0.000 0.272 217 R C -2.851 173.376 176.300 -0.121 0.000 0.995 217 R CA -2.425 53.616 56.100 -0.098 0.000 0.917 217 R CB 1.268 31.546 30.300 -0.037 0.000 1.217 217 R HN 0.389 nan 8.270 nan 0.000 0.471 218 P HA 0.008 nan 4.420 nan 0.000 0.261 218 P C 0.720 178.002 177.300 -0.029 0.000 1.173 218 P CA 1.386 64.438 63.100 -0.080 0.000 0.760 218 P CB 0.359 32.012 31.700 -0.079 0.000 0.783 219 G N 2.142 110.948 108.800 0.010 0.000 2.284 219 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 219 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 219 G C 0.082 175.065 174.900 0.138 0.000 1.009 219 G CA -0.367 44.779 45.100 0.077 0.000 0.625 219 G HN 0.503 nan 8.290 nan 0.000 0.501 220 D N 0.688 121.106 120.400 0.030 0.000 2.382 220 D HA 0.547 5.186 4.640 -0.001 0.000 0.240 220 D C 0.257 176.663 176.300 0.177 0.000 1.146 220 D CA 1.162 55.161 54.000 -0.001 0.000 0.897 220 D CB 0.670 41.397 40.800 -0.122 0.000 1.197 220 D HN 0.644 nan 8.370 nan 0.000 0.432 221 Y N -0.944 119.471 120.300 0.192 0.000 2.638 221 Y HA 0.586 5.136 4.550 -0.000 0.000 0.335 221 Y C -1.927 174.105 175.900 0.221 0.000 1.155 221 Y CA -1.456 56.814 58.100 0.284 0.000 1.046 221 Y CB 0.946 39.498 38.460 0.153 0.000 1.303 221 Y HN 0.153 nan 8.280 nan 0.000 0.460 222 L N 2.240 123.647 121.223 0.307 0.000 2.381 222 L HA 0.609 4.949 4.340 -0.001 0.000 0.274 222 L C -1.051 175.747 176.870 -0.120 0.000 0.988 222 L CA -0.472 54.306 54.840 -0.103 0.000 0.824 222 L CB 1.862 43.657 42.059 -0.440 0.000 1.263 222 L HN 0.891 nan 8.230 nan 0.000 0.410 223 E N 3.675 123.713 120.200 -0.269 0.000 2.222 223 E HA 0.570 4.920 4.350 -0.001 0.000 0.267 223 E C -1.774 174.528 176.600 -0.497 0.000 0.884 223 E CA -0.576 55.699 56.400 -0.209 0.000 0.764 223 E CB 1.289 30.994 29.700 0.010 0.000 1.169 223 E HN 0.475 nan 8.360 nan 0.000 0.413 224 F N 2.726 122.464 119.950 -0.353 0.000 2.546 224 F HA 0.424 4.950 4.527 -0.001 0.000 0.320 224 F C -0.549 175.155 175.800 -0.160 0.000 1.076 224 F CA -0.969 56.774 58.000 -0.429 0.000 0.928 224 F CB 1.247 39.583 39.000 -1.106 0.000 1.189 224 F HN 0.390 nan 8.300 nan 0.000 0.465 225 F N 2.547 122.469 119.950 -0.048 0.000 2.410 225 F HA 0.729 5.256 4.527 -0.000 0.000 0.349 225 F C -0.080 175.577 175.800 -0.238 0.000 1.117 225 F CA -0.994 56.809 58.000 -0.328 0.000 1.104 225 F CB 0.685 39.300 39.000 -0.642 0.000 1.122 225 F HN 0.552 nan 8.300 nan 0.000 0.483 226 A N 6.072 128.405 122.820 -0.812 0.000 2.347 226 A HA 0.267 4.587 4.320 -0.001 0.000 0.287 226 A C 0.904 178.019 177.584 -0.782 0.000 1.199 226 A CA -0.364 51.377 52.037 -0.494 0.000 0.851 226 A CB 0.050 18.890 19.000 -0.266 0.000 1.118 226 A HN 0.895 nan 8.150 nan 0.000 0.525 227 E N 1.765 121.794 120.200 -0.284 0.000 2.230 227 E HA 0.014 4.364 4.350 -0.001 0.000 0.192 227 E C 0.759 177.443 176.600 0.140 0.000 0.987 227 E CA 0.962 57.404 56.400 0.069 0.000 0.841 227 E CB -0.060 29.754 29.700 0.189 0.000 0.783 227 E HN 0.879 nan 8.360 nan 0.000 0.481 228 I N -1.911 118.658 120.570 -0.001 0.000 3.145 228 I HA 0.396 4.566 4.170 -0.001 0.000 0.313 228 I C -0.951 175.130 176.117 -0.061 0.000 1.122 228 I CA -1.192 60.105 61.300 -0.004 0.000 0.987 228 I CB 1.976 39.970 38.000 -0.010 0.000 1.236 228 I HN -0.400 nan 8.210 nan 0.000 0.453 229 D N 3.619 123.995 120.400 -0.041 0.000 2.417 229 D HA 0.446 5.086 4.640 -0.001 0.000 0.250 229 D C -0.571 175.610 176.300 -0.199 0.000 1.166 229 D CA 0.608 54.547 54.000 -0.102 0.000 0.881 229 D CB 1.004 41.770 40.800 -0.056 0.000 1.164 229 D HN 0.370 nan 8.370 nan 0.000 0.467 230 L N 2.087 123.167 121.223 -0.239 0.000 2.362 230 L HA 0.387 4.727 4.340 -0.001 0.000 0.271 230 L C -0.551 176.089 176.870 -0.382 0.000 1.002 230 L CA -1.209 53.449 54.840 -0.304 0.000 0.818 230 L CB 1.904 43.750 42.059 -0.355 0.000 1.298 230 L HN 0.118 nan 8.230 nan 0.000 0.420 231 L N 2.195 123.194 121.223 -0.375 0.000 2.262 231 L HA 0.630 4.970 4.340 -0.001 0.000 0.288 231 L C 0.310 176.819 176.870 -0.601 0.000 1.035 231 L CA 0.149 54.702 54.840 -0.478 0.000 0.820 231 L CB 0.995 42.840 42.059 -0.357 0.000 1.204 231 L HN 0.572 nan 8.230 nan 0.000 0.424 232 G N 2.959 111.073 108.800 -1.144 0.000 2.448 232 G HA2 0.380 4.339 3.960 -0.001 0.000 0.285 232 G HA3 0.380 4.339 3.960 -0.001 0.000 0.285 232 G C -0.937 173.324 174.900 -1.065 0.000 1.176 232 G CA -0.390 43.794 45.100 -1.526 0.000 0.852 232 G HN 0.614 nan 8.290 nan 0.000 0.530 233 N N 0.055 118.443 118.700 -0.519 0.000 2.519 233 N HA 0.366 5.106 4.740 -0.001 0.000 0.291 233 N C -1.893 173.593 175.510 -0.039 0.000 1.107 233 N CA -0.612 52.310 53.050 -0.212 0.000 0.904 233 N CB 1.749 40.150 38.487 -0.143 0.000 1.500 233 N HN 0.369 nan 8.380 nan 0.000 0.510 234 L N 2.135 123.410 121.223 0.087 0.000 2.362 234 L HA 0.691 5.031 4.340 -0.001 0.000 0.275 234 L C -0.685 176.236 176.870 0.086 0.000 0.998 234 L CA -0.317 54.593 54.840 0.117 0.000 0.820 234 L CB 1.907 44.086 42.059 0.201 0.000 1.270 234 L HN 0.495 nan 8.230 nan 0.000 0.415 235 S N 3.805 119.551 115.700 0.076 0.000 2.454 235 S HA 0.823 5.292 4.470 -0.001 0.000 0.306 235 S C -0.294 174.371 174.600 0.108 0.000 1.100 235 S CA -0.330 57.920 58.200 0.084 0.000 1.087 235 S CB 1.137 64.381 63.200 0.073 0.000 1.019 235 S HN 0.933 nan 8.310 nan 0.000 0.480 236 A N 4.381 127.270 122.820 0.115 0.000 2.415 236 A HA 0.374 4.694 4.320 -0.001 0.000 0.309 236 A C 0.610 178.271 177.584 0.129 0.000 1.356 236 A CA -0.477 51.638 52.037 0.129 0.000 0.998 236 A CB -1.029 18.045 19.000 0.123 0.000 1.145 236 A HN 0.989 nan 8.150 nan 0.000 0.545 237 C N 5.857 125.236 119.300 0.132 0.000 2.611 237 C HA 0.250 4.709 4.460 -0.001 0.000 0.416 237 C C -0.359 174.704 174.990 0.121 0.000 1.366 237 C CA -0.887 58.208 59.018 0.129 0.000 1.761 237 C CB 0.133 27.946 27.740 0.122 0.000 2.619 237 C HN 0.766 nan 8.230 nan 0.000 0.606 238 P HA 0.041 nan 4.420 nan 0.000 0.234 238 P C 1.211 178.546 177.300 0.059 0.000 1.167 238 P CA 1.573 64.746 63.100 0.122 0.000 0.763 238 P CB -0.169 31.657 31.700 0.209 0.000 0.835 239 G N -0.579 108.256 108.800 0.058 0.000 2.679 239 G HA2 0.194 4.153 3.960 -0.001 0.000 0.212 239 G HA3 0.194 4.153 3.960 -0.001 0.000 0.212 239 G C 1.084 176.009 174.900 0.041 0.000 1.137 239 G CA 0.523 45.644 45.100 0.034 0.000 0.787 239 G HN 0.507 nan 8.290 nan 0.000 0.534 240 G N 1.395 110.230 108.800 0.059 0.000 2.565 240 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.295 240 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.295 240 G C 0.901 175.858 174.900 0.096 0.000 1.165 240 G CA 0.811 45.952 45.100 0.069 0.000 0.977 240 G HN 0.725 nan 8.290 nan 0.000 0.546 241 D N 0.435 120.888 120.400 0.088 0.000 2.328 241 D HA 0.221 4.861 4.640 -0.001 0.000 0.226 241 D C 1.193 177.523 176.300 0.049 0.000 1.066 241 D CA 0.820 54.866 54.000 0.077 0.000 0.861 241 D CB -0.837 40.003 40.800 0.067 0.000 0.912 241 D HN 1.395 nan 8.370 nan 0.000 0.521 242 C N 0.808 120.132 119.300 0.039 0.000 4.454 242 C HA -0.145 4.315 4.460 -0.001 0.000 0.298 242 C C 1.815 176.809 174.990 0.006 0.000 1.384 242 C CA 0.754 59.782 59.018 0.017 0.000 2.002 242 C CB -3.283 24.463 27.740 0.011 0.000 1.249 242 C HN 0.601 nan 8.230 nan 0.000 0.783 243 S N -1.611 114.096 115.700 0.012 0.000 2.575 243 S HA 0.191 4.660 4.470 -0.001 0.000 0.215 243 S C 0.466 175.063 174.600 -0.004 0.000 0.966 243 S CA 0.376 58.580 58.200 0.006 0.000 0.911 243 S CB 0.117 63.327 63.200 0.016 0.000 0.780 243 S HN 0.659 nan 8.310 nan 0.000 0.514 244 S N 2.322 118.017 115.700 -0.007 0.000 2.560 244 S HA 0.483 4.953 4.470 -0.001 0.000 0.284 244 S C 0.575 175.162 174.600 -0.021 0.000 1.327 244 S CA 0.186 58.377 58.200 -0.015 0.000 1.055 244 S CB 0.504 63.692 63.200 -0.019 0.000 0.868 244 S HN 0.813 nan 8.310 nan 0.000 0.506 252 S N 0.617 116.294 115.700 -0.038 0.000 2.448 252 S HA 0.514 4.984 4.470 -0.001 0.000 0.279 252 S C -0.020 174.447 174.600 -0.222 0.000 1.195 252 S CA -0.168 57.971 58.200 -0.102 0.000 1.051 252 S CB -0.880 62.300 63.200 -0.032 0.000 0.948 252 S HN 0.993 nan 8.310 nan 0.000 0.493 253 C N 5.557 124.649 119.300 -0.347 0.000 2.562 253 C HA 0.726 5.185 4.460 -0.001 0.000 0.332 253 C C -0.229 174.395 174.990 -0.610 0.000 1.201 253 C CA -0.777 58.049 59.018 -0.320 0.000 1.803 253 C CB 1.084 28.762 27.740 -0.103 0.000 2.328 253 C HN 0.895 nan 8.230 nan 0.000 0.500 254 H N 0.010 119.110 119.070 0.049 0.000 2.985 254 H HA 0.467 5.022 4.556 -0.002 0.000 0.360 254 H C -2.587 172.777 175.328 0.060 0.000 1.221 254 H CA -1.254 54.821 56.048 0.046 0.000 1.121 254 H CB 1.371 31.156 29.762 0.038 0.000 1.854 254 H HN 0.315 nan 8.280 nan 0.000 0.551 255 P HA 0.243 nan 4.420 nan 0.000 0.275 255 P C -0.405 176.984 177.300 0.148 0.000 1.266 255 P CA -0.359 62.820 63.100 0.132 0.000 0.793 255 P CB 0.991 32.751 31.700 0.100 0.000 1.074 256 L N -0.173 121.130 121.223 0.133 0.000 2.401 256 L HA 0.508 4.848 4.340 -0.001 0.000 0.266 256 L C -0.574 176.357 176.870 0.102 0.000 0.991 256 L CA -1.072 53.860 54.840 0.153 0.000 0.818 256 L CB 1.951 44.122 42.059 0.186 0.000 1.321 256 L HN 0.180 nan 8.230 nan 0.000 0.413 257 L N 3.139 124.423 121.223 0.102 0.000 2.296 257 L HA 0.593 4.933 4.340 -0.001 0.000 0.286 257 L C -0.786 176.090 176.870 0.011 0.000 1.023 257 L CA -0.240 54.628 54.840 0.046 0.000 0.812 257 L CB 1.727 43.815 42.059 0.048 0.000 1.223 257 L HN 0.258 nan 8.230 nan 0.000 0.421 258 V N 4.948 124.808 119.914 -0.091 0.000 2.398 258 V HA 0.502 4.622 4.120 -0.001 0.000 0.286 258 V C -0.229 175.740 176.094 -0.208 0.000 1.026 258 V CA -0.611 61.554 62.300 -0.225 0.000 0.868 258 V CB 1.387 32.850 31.823 -0.599 0.000 0.982 258 V HN 0.782 nan 8.190 nan 0.000 0.443 259 E N 4.644 124.749 120.200 -0.159 0.000 2.238 259 E HA 0.606 4.956 4.350 -0.001 0.000 0.267 259 E C -1.328 175.061 176.600 -0.351 0.000 0.887 259 E CA -0.829 55.396 56.400 -0.291 0.000 0.769 259 E CB 2.550 32.067 29.700 -0.305 0.000 1.187 259 E HN 0.390 nan 8.360 nan 0.000 0.416 260 I N 2.585 122.853 120.570 -0.504 0.000 2.441 260 I HA 0.437 4.606 4.170 -0.001 0.000 0.295 260 I C -0.645 175.139 176.117 -0.554 0.000 0.994 260 I CA -0.608 60.521 61.300 -0.286 0.000 1.144 260 I CB 0.443 38.383 38.000 -0.100 0.000 1.314 260 I HN 0.486 nan 8.210 nan 0.000 0.445 261 F N 3.385 123.430 119.950 0.160 0.000 2.551 261 F HA 0.757 5.285 4.527 0.002 0.000 0.316 261 F C 0.211 176.168 175.800 0.262 0.000 1.089 261 F CA -0.830 57.269 58.000 0.166 0.000 0.915 261 F CB 2.115 41.183 39.000 0.112 0.000 1.186 261 F HN 0.483 nan 8.300 nan 0.000 0.456 262 A N 3.555 126.588 122.820 0.356 0.000 2.343 262 A HA 0.834 5.153 4.320 -0.001 0.000 0.316 262 A C -2.842 174.913 177.584 0.285 0.000 1.104 262 A CA -1.863 50.337 52.037 0.272 0.000 0.768 262 A CB 1.219 20.307 19.000 0.146 0.000 1.213 262 A HN 0.383 nan 8.150 nan 0.000 0.456 263 P HA 0.368 nan 4.420 nan 0.000 0.274 263 P C 0.080 177.479 177.300 0.166 0.000 1.246 263 P CA -0.053 63.212 63.100 0.275 0.000 0.795 263 P CB 0.911 32.809 31.700 0.330 0.000 1.006 264 A N 1.907 124.804 122.820 0.128 0.000 2.498 264 A HA 0.064 4.383 4.320 -0.001 0.000 0.239 264 A C 0.645 178.287 177.584 0.097 0.000 1.068 264 A CA -0.109 51.986 52.037 0.096 0.000 0.766 264 A CB -0.491 18.553 19.000 0.074 0.000 1.003 264 A HN 0.481 nan 8.150 nan 0.000 0.497 265 E N 0.596 120.846 120.200 0.084 0.000 2.452 265 E HA 0.366 4.716 4.350 -0.001 0.000 0.261 265 E C 0.927 177.576 176.600 0.081 0.000 0.987 265 E CA 1.649 58.099 56.400 0.083 0.000 0.926 265 E CB 0.270 30.011 29.700 0.069 0.000 0.934 265 E HN 1.518 nan 8.360 nan 0.000 0.452 269 G N 2.394 111.294 108.800 0.166 0.000 2.651 269 G HA2 -0.427 3.532 3.960 -0.001 0.000 0.315 269 G HA3 -0.427 3.532 3.960 -0.001 0.000 0.315 269 G C 0.402 175.409 174.900 0.177 0.000 1.258 269 G CA 0.880 46.069 45.100 0.147 0.000 1.002 269 G HN 0.539 nan 8.290 nan 0.000 0.551 270 D N 0.026 120.524 120.400 0.163 0.000 2.328 270 D HA 0.127 4.766 4.640 -0.001 0.000 0.226 270 D C 0.810 177.211 176.300 0.167 0.000 1.066 270 D CA 0.215 54.296 54.000 0.135 0.000 0.861 270 D CB -0.522 40.330 40.800 0.086 0.000 0.912 270 D HN 0.583 nan 8.370 nan 0.000 0.521 271 W N 3.661 125.012 121.300 0.085 0.000 2.443 271 W HA 0.192 4.852 4.660 -0.001 0.000 0.335 271 W C -2.270 174.314 176.519 0.110 0.000 1.382 271 W CA -1.140 56.274 57.345 0.114 0.000 1.305 271 W CB 0.385 29.946 29.460 0.169 0.000 1.283 271 W HN -0.038 nan 8.180 nan 0.000 0.567 272 P HA 0.173 nan 4.420 nan 0.000 0.296 272 P C -0.818 175.645 177.300 -1.396 0.000 1.301 272 P CA -0.605 62.011 63.100 -0.806 0.000 0.862 272 P CB 1.977 33.443 31.700 -0.389 0.000 1.046 273 S N 3.317 118.381 115.700 -1.060 0.000 2.552 273 S HA 0.185 4.655 4.470 -0.001 0.000 0.289 273 S C -1.935 172.479 174.600 -0.311 0.000 1.304 273 S CA -0.771 57.041 58.200 -0.647 0.000 1.063 273 S CB -0.769 62.267 63.200 -0.273 0.000 0.848 273 S HN 0.300 nan 8.310 nan 0.000 0.499 274 P HA 0.136 nan 4.420 nan 0.000 0.267 274 P C -0.705 176.595 177.300 0.000 0.000 1.200 274 P CA -0.133 62.961 63.100 -0.010 0.000 0.772 274 P CB 0.368 32.115 31.700 0.079 0.000 0.855 275 S N 0.509 116.222 115.700 0.022 0.000 2.632 275 S HA 0.307 4.776 4.470 -0.001 0.000 0.271 275 S C 0.491 175.145 174.600 0.091 0.000 1.260 275 S CA -0.840 57.384 58.200 0.040 0.000 1.010 275 S CB 0.561 63.779 63.200 0.030 0.000 0.965 275 S HN 0.450 nan 8.310 nan 0.000 0.534 276 V N 1.214 121.192 119.914 0.106 0.000 2.999 276 V HA 0.174 4.294 4.120 -0.001 0.000 0.307 276 V C 0.750 176.924 176.094 0.134 0.000 1.084 276 V CA -0.889 61.505 62.300 0.157 0.000 1.155 276 V CB 0.153 32.094 31.823 0.195 0.000 0.975 276 V HN 0.864 nan 8.190 nan 0.000 0.490 277 N N 2.517 121.309 118.700 0.154 0.000 2.353 277 N HA 0.028 4.767 4.740 -0.001 0.000 0.248 277 N C 1.072 176.643 175.510 0.101 0.000 1.240 277 N CA 0.941 54.072 53.050 0.134 0.000 0.862 277 N CB 1.414 39.985 38.487 0.140 0.000 1.086 277 N HN 1.070 nan 8.380 nan 0.000 0.453 278 G N 2.658 111.517 108.800 0.098 0.000 3.042 278 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.212 278 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.212 278 G C 0.313 175.254 174.900 0.068 0.000 1.166 278 G CA -0.192 44.947 45.100 0.065 0.000 0.767 278 G HN 0.698 nan 8.290 nan 0.000 0.546 279 Y N 2.643 122.931 120.300 -0.019 0.000 2.805 279 Y HA 0.009 4.558 4.550 -0.001 0.000 0.337 279 Y C 1.590 177.445 175.900 -0.074 0.000 1.252 279 Y CA -0.489 57.584 58.100 -0.046 0.000 1.515 279 Y CB 0.892 39.320 38.460 -0.054 0.000 1.305 279 Y HN 0.302 nan 8.280 nan 0.000 0.600 280 D N 3.139 123.012 120.400 -0.878 0.000 2.350 280 D HA -0.156 4.484 4.640 -0.001 0.000 0.216 280 D C 0.597 176.431 176.300 -0.776 0.000 0.968 280 D CA 1.193 54.786 54.000 -0.678 0.000 0.894 280 D CB -0.182 40.352 40.800 -0.442 0.000 0.909 280 D HN 0.767 nan 8.370 nan 0.000 0.520 281 R N -1.337 118.378 120.500 -1.309 0.000 3.989 281 R HA -0.203 4.137 4.340 -0.001 0.000 0.377 281 R C 1.268 177.177 176.300 -0.652 0.000 1.158 281 R CA 0.966 56.621 56.100 -0.742 0.000 1.035 281 R CB -2.825 27.291 30.300 -0.308 0.000 1.557 281 R HN 0.472 nan 8.270 nan 0.000 0.551 282 S N -0.542 114.784 115.700 -0.624 0.000 2.446 282 S HA -0.090 4.379 4.470 -0.001 0.000 0.225 282 S C 0.802 175.345 174.600 -0.095 0.000 1.016 282 S CA 0.683 58.722 58.200 -0.268 0.000 0.943 282 S CB -0.146 62.939 63.200 -0.192 0.000 0.786 282 S HN 0.536 nan 8.310 nan 0.000 0.508 283 H N 0.967 120.115 119.070 0.131 0.000 2.861 283 H HA -0.177 4.378 4.556 -0.001 0.000 0.289 283 H C 1.366 176.749 175.328 0.091 0.000 1.176 283 H CA 0.955 57.102 56.048 0.164 0.000 1.146 283 H CB -2.051 27.774 29.762 0.104 0.000 1.330 283 H HN 0.992 nan 8.280 nan 0.000 0.379 284 G N -0.845 108.030 108.800 0.126 0.000 2.176 284 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.253 284 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.253 284 G C 0.602 175.533 174.900 0.052 0.000 0.979 284 G CA 0.488 45.636 45.100 0.080 0.000 0.641 284 G HN 0.447 nan 8.290 nan 0.000 0.530 285 R N 0.000 120.532 120.500 0.053 0.000 2.786 285 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 285 R CA 0.000 56.120 56.100 0.033 0.000 0.921 285 R CB 0.000 30.328 30.300 0.046 0.000 0.687 285 R HN 0.000 nan 8.270 nan 0.000 0.535