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 1bj1_1_J DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITCSASQDIS NYLNWYQQKP GKAPKVLIYF DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YSTVPWTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.044 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 I N 1.428 122.029 120.570 0.052 0.000 2.648 2 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 2 I C 0.631 176.775 176.117 0.046 0.000 1.153 2 I CA 0.322 61.651 61.300 0.048 0.000 1.426 2 I CB 0.729 38.757 38.000 0.047 0.000 1.381 2 I HN 0.271 nan 8.210 nan 0.000 0.571 3 Q N 6.528 126.355 119.800 0.045 0.000 2.333 3 Q HA 0.383 4.722 4.340 -0.000 0.000 0.265 3 Q C -1.191 174.839 176.000 0.049 0.000 0.989 3 Q CA -0.961 54.872 55.803 0.050 0.000 0.842 3 Q CB 1.218 29.987 28.738 0.051 0.000 1.262 3 Q HN 0.463 nan 8.270 nan 0.000 0.451 4 M N 2.816 122.446 119.600 0.050 0.000 2.113 4 M HA 0.304 4.784 4.480 -0.000 0.000 0.352 4 M C -0.664 175.680 176.300 0.073 0.000 1.170 4 M CA -0.181 55.145 55.300 0.044 0.000 1.053 4 M CB 1.029 33.636 32.600 0.012 0.000 1.601 4 M HN 0.445 nan 8.290 nan 0.000 0.459 5 T N 3.510 118.113 114.554 0.082 0.000 2.772 5 T HA 0.413 4.763 4.350 -0.000 0.000 0.288 5 T C -0.110 174.658 174.700 0.113 0.000 0.994 5 T CA -0.518 61.638 62.100 0.092 0.000 0.951 5 T CB 1.419 70.336 68.868 0.082 0.000 0.933 5 T HN 0.537 nan 8.240 nan 0.000 0.447 6 Q N 2.141 122.015 119.800 0.123 0.000 2.235 6 Q HA 0.670 5.010 4.340 -0.000 0.000 0.256 6 Q C -0.665 175.413 176.000 0.129 0.000 0.951 6 Q CA -0.582 55.315 55.803 0.156 0.000 0.890 6 Q CB 1.042 29.881 28.738 0.170 0.000 1.279 6 Q HN 0.828 nan 8.270 nan 0.000 0.444 7 S N 2.412 118.195 115.700 0.138 0.000 2.537 7 S HA 0.657 5.127 4.470 -0.000 0.000 0.271 7 S C -2.926 171.730 174.600 0.092 0.000 1.148 7 S CA -1.262 56.997 58.200 0.099 0.000 0.868 7 S CB 2.007 65.256 63.200 0.083 0.000 1.115 7 S HN 0.432 nan 8.310 nan 0.000 0.461 8 P HA 0.415 nan 4.420 nan 0.000 0.278 8 P C 0.421 177.759 177.300 0.062 0.000 1.266 8 P CA -0.536 62.600 63.100 0.059 0.000 0.807 8 P CB 1.012 32.740 31.700 0.047 0.000 1.094 9 S N -0.710 115.024 115.700 0.057 0.000 2.402 9 S HA -0.006 4.464 4.470 -0.000 0.000 0.229 9 S C 0.986 175.617 174.600 0.051 0.000 1.021 9 S CA 1.145 59.376 58.200 0.052 0.000 0.974 9 S CB -0.331 62.899 63.200 0.050 0.000 0.800 9 S HN 0.771 nan 8.310 nan 0.000 0.484 10 S N 0.049 115.784 115.700 0.058 0.000 2.547 10 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 10 S C -1.309 173.333 174.600 0.071 0.000 1.150 10 S CA -1.183 57.059 58.200 0.070 0.000 0.850 10 S CB 1.840 65.087 63.200 0.079 0.000 1.118 10 S HN 0.291 nan 8.310 nan 0.000 0.461 11 L N -1.547 119.726 121.223 0.084 0.000 2.465 11 L HA 0.990 5.330 4.340 -0.000 0.000 0.257 11 L C -0.734 176.197 176.870 0.100 0.000 0.988 11 L CA -0.604 54.280 54.840 0.075 0.000 0.827 11 L CB 1.771 43.858 42.059 0.047 0.000 1.397 11 L HN 0.728 nan 8.230 nan 0.000 0.410 12 S N 0.759 116.513 115.700 0.091 0.000 2.502 12 S HA 0.984 5.454 4.470 -0.000 0.000 0.304 12 S C -0.731 173.918 174.600 0.082 0.000 1.097 12 S CA 0.311 58.579 58.200 0.113 0.000 1.045 12 S CB 1.226 64.502 63.200 0.127 0.000 1.019 12 S HN 1.409 nan 8.310 nan 0.000 0.481 13 A N 2.979 125.846 122.820 0.078 0.000 2.609 13 A HA 0.827 5.147 4.320 -0.000 0.000 0.291 13 A C -0.700 176.902 177.584 0.030 0.000 1.096 13 A CA -0.740 51.322 52.037 0.042 0.000 0.684 13 A CB 1.330 20.340 19.000 0.017 0.000 1.282 13 A HN 0.714 nan 8.150 nan 0.000 0.412 14 S N -0.450 115.254 115.700 0.007 0.000 2.687 14 S HA 0.541 5.011 4.470 -0.000 0.000 0.283 14 S C 0.065 174.650 174.600 -0.025 0.000 1.170 14 S CA -0.633 57.557 58.200 -0.015 0.000 1.008 14 S CB 1.458 64.649 63.200 -0.015 0.000 1.026 14 S HN 0.796 nan 8.310 nan 0.000 0.541 15 V N 2.024 121.916 119.914 -0.037 0.000 2.540 15 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 15 V C 1.445 177.515 176.094 -0.039 0.000 1.024 15 V CA 1.502 63.780 62.300 -0.038 0.000 1.105 15 V CB -0.269 31.529 31.823 -0.042 0.000 0.938 15 V HN 1.302 nan 8.190 nan 0.000 0.482 16 G N 3.827 112.599 108.800 -0.046 0.000 2.213 16 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 16 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 16 G C -0.067 174.801 174.900 -0.054 0.000 0.992 16 G CA -0.042 45.028 45.100 -0.049 0.000 0.632 16 G HN 0.668 nan 8.290 nan 0.000 0.511 17 D N 0.217 120.586 120.400 -0.051 0.000 2.382 17 D HA 0.451 5.091 4.640 -0.000 0.000 0.240 17 D C 0.777 177.031 176.300 -0.075 0.000 1.146 17 D CA 0.031 54.000 54.000 -0.052 0.000 0.897 17 D CB 0.569 41.347 40.800 -0.037 0.000 1.197 17 D HN 0.389 nan 8.370 nan 0.000 0.432 18 R N 1.273 121.729 120.500 -0.073 0.000 2.229 18 R HA 0.455 4.795 4.340 -0.000 0.000 0.332 18 R C -1.442 174.803 176.300 -0.092 0.000 0.989 18 R CA -0.543 55.501 56.100 -0.093 0.000 0.842 18 R CB 0.486 30.738 30.300 -0.079 0.000 1.119 18 R HN 0.156 nan 8.270 nan 0.000 0.456 19 V N 3.598 123.439 119.914 -0.122 0.000 2.581 19 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 19 V C -0.139 175.865 176.094 -0.151 0.000 1.041 19 V CA -0.595 61.633 62.300 -0.120 0.000 0.907 19 V CB 2.100 33.847 31.823 -0.127 0.000 0.994 19 V HN 0.949 nan 8.190 nan 0.000 0.442 20 T N 2.457 116.936 114.554 -0.126 0.000 2.886 20 T HA 0.795 5.144 4.350 -0.000 0.000 0.292 20 T C -0.939 173.685 174.700 -0.128 0.000 1.012 20 T CA -0.528 61.486 62.100 -0.143 0.000 0.982 20 T CB 1.439 70.249 68.868 -0.098 0.000 1.018 20 T HN 0.338 nan 8.240 nan 0.000 0.451 21 I N 2.437 122.895 120.570 -0.187 0.000 2.433 21 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 21 I C 0.160 176.273 176.117 -0.007 0.000 1.001 21 I CA -0.737 60.493 61.300 -0.116 0.000 1.119 21 I CB 2.366 40.245 38.000 -0.202 0.000 1.289 21 I HN 0.684 nan 8.210 nan 0.000 0.438 22 T N 4.200 118.835 114.554 0.136 0.000 2.925 22 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 22 T C -0.961 173.954 174.700 0.358 0.000 1.021 22 T CA -0.443 61.796 62.100 0.231 0.000 1.042 22 T CB 1.662 70.610 68.868 0.134 0.000 1.037 22 T HN 0.682 nan 8.240 nan 0.000 0.481 23 C N 2.064 121.597 119.300 0.388 0.000 2.686 23 C HA 0.811 5.271 4.460 -0.000 0.000 0.318 23 C C -0.570 174.585 174.990 0.275 0.000 1.160 23 C CA -0.477 58.729 59.018 0.313 0.000 1.396 23 C CB 0.826 28.722 27.740 0.260 0.000 1.924 23 C HN 0.828 nan 8.230 nan 0.000 0.471 24 S N 3.533 119.347 115.700 0.191 0.000 2.561 24 S HA 0.800 5.270 4.470 -0.000 0.000 0.303 24 S C -0.316 174.367 174.600 0.138 0.000 1.110 24 S CA -0.002 58.298 58.200 0.167 0.000 1.034 24 S CB 1.218 64.485 63.200 0.112 0.000 1.010 24 S HN 1.522 nan 8.310 nan 0.000 0.482 25 A N 2.959 125.877 122.820 0.164 0.000 2.310 25 A HA 0.537 4.857 4.320 -0.000 0.000 0.299 25 A C 1.239 178.873 177.584 0.084 0.000 1.147 25 A CA -0.070 52.036 52.037 0.114 0.000 0.818 25 A CB 0.453 19.542 19.000 0.147 0.000 1.096 25 A HN 1.358 nan 8.150 nan 0.000 0.495 26 S N 0.944 116.682 115.700 0.063 0.000 2.507 26 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 26 S C 0.543 175.172 174.600 0.049 0.000 0.988 26 S CA 0.989 59.221 58.200 0.052 0.000 0.944 26 S CB -0.560 62.668 63.200 0.046 0.000 0.762 26 S HN 0.969 nan 8.310 nan 0.000 0.526 27 Q N -0.632 119.201 119.800 0.056 0.000 2.630 27 Q HA 0.421 4.761 4.340 -0.000 0.000 0.295 27 Q C -2.032 174.007 176.000 0.064 0.000 0.944 27 Q CA -1.057 54.776 55.803 0.051 0.000 0.766 27 Q CB 0.313 29.079 28.738 0.045 0.000 1.471 27 Q HN 0.005 nan 8.270 nan 0.000 0.416 28 D N 1.586 122.018 120.400 0.054 0.000 2.401 28 D HA 0.099 4.739 4.640 -0.000 0.000 0.254 28 D C 0.397 176.738 176.300 0.069 0.000 1.192 28 D CA -0.024 54.011 54.000 0.059 0.000 0.885 28 D CB 0.578 41.398 40.800 0.033 0.000 1.147 28 D HN 0.606 nan 8.370 nan 0.000 0.478 29 I N 0.279 120.905 120.570 0.094 0.000 3.927 29 I HA 0.243 4.413 4.170 -0.000 0.000 0.332 29 I C 0.683 176.797 176.117 -0.004 0.000 1.485 29 I CA -0.677 60.658 61.300 0.059 0.000 1.131 29 I CB -0.144 37.858 38.000 0.003 0.000 1.092 29 I HN 0.248 nan 8.210 nan 0.000 0.410 30 S N 2.460 118.152 115.700 -0.014 0.000 4.114 30 S HA -0.303 4.167 4.470 -0.000 0.000 0.618 30 S C 0.760 175.295 174.600 -0.107 0.000 1.937 30 S CA 1.770 59.883 58.200 -0.146 0.000 4.228 30 S CB -0.961 62.017 63.200 -0.371 0.000 0.216 30 S HN 0.748 nan 8.310 nan 0.000 0.528 31 N N 0.734 119.207 118.700 -0.378 0.000 2.291 31 N HA 0.273 5.013 4.740 -0.000 0.000 0.244 31 N C -1.249 174.186 175.510 -0.125 0.000 1.216 31 N CA 0.104 53.059 53.050 -0.157 0.000 0.879 31 N CB 0.265 38.547 38.487 -0.341 0.000 1.167 31 N HN 0.404 nan 8.380 nan 0.000 0.515 32 Y N 1.189 121.375 120.300 -0.188 0.000 2.667 32 Y HA 0.389 4.939 4.550 -0.000 0.000 0.340 32 Y C 0.100 175.511 175.900 -0.814 0.000 1.303 32 Y CA -0.699 56.889 58.100 -0.853 0.000 1.769 32 Y CB -0.258 37.514 38.460 -1.147 0.000 1.804 32 Y HN -0.001 nan 8.280 nan 0.000 0.451 33 L N 2.219 123.277 121.223 -0.276 0.000 2.455 33 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 33 L C -1.421 175.390 176.870 -0.097 0.000 0.968 33 L CA -0.432 54.191 54.840 -0.363 0.000 0.827 33 L CB 1.604 43.103 42.059 -0.934 0.000 1.317 33 L HN 0.196 nan 8.230 nan 0.000 0.407 34 N N 2.855 121.462 118.700 -0.156 0.000 2.328 34 N HA 0.535 5.275 4.740 -0.000 0.000 0.299 34 N C -1.890 173.439 175.510 -0.302 0.000 1.179 34 N CA -0.290 52.691 53.050 -0.116 0.000 0.793 34 N CB 1.763 40.195 38.487 -0.091 0.000 1.366 34 N HN 0.513 nan 8.380 nan 0.000 0.493 35 W N 0.455 121.681 121.300 -0.123 0.000 2.785 35 W HA 0.488 5.148 4.660 0.000 0.000 0.333 35 W C -0.837 175.566 176.519 -0.193 0.000 1.062 35 W CA -0.484 56.858 57.345 -0.005 0.000 1.233 35 W CB 1.078 30.566 29.460 0.047 0.000 1.413 35 W HN 0.362 nan 8.180 nan 0.000 0.489 36 Y N 0.886 121.439 120.300 0.422 0.000 2.570 36 Y HA 0.441 4.991 4.550 -0.000 0.000 0.345 36 Y C -0.224 175.804 175.900 0.213 0.000 1.014 36 Y CA -1.414 56.838 58.100 0.254 0.000 1.063 36 Y CB 2.251 40.838 38.460 0.213 0.000 1.272 36 Y HN 0.283 nan 8.280 nan 0.000 0.477 37 Q N 2.122 122.024 119.800 0.170 0.000 2.340 37 Q HA 0.396 4.736 4.340 -0.000 0.000 0.268 37 Q C -1.676 174.261 176.000 -0.105 0.000 1.031 37 Q CA -0.848 54.848 55.803 -0.178 0.000 0.804 37 Q CB 2.090 30.674 28.738 -0.256 0.000 1.286 37 Q HN 0.806 nan 8.270 nan 0.000 0.448 38 Q N 3.598 123.292 119.800 -0.177 0.000 2.309 38 Q HA 0.375 4.715 4.340 -0.000 0.000 0.270 38 Q C -1.442 174.463 176.000 -0.159 0.000 1.023 38 Q CA -0.477 55.273 55.803 -0.088 0.000 0.758 38 Q CB 1.571 30.326 28.738 0.028 0.000 1.247 38 Q HN 0.514 nan 8.270 nan 0.000 0.455 39 K N 3.405 123.740 120.400 -0.107 0.000 2.087 39 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 39 K C -2.472 174.120 176.600 -0.012 0.000 0.988 39 K CA -1.967 54.271 56.287 -0.081 0.000 0.915 39 K CB 0.836 33.324 32.500 -0.019 0.000 1.043 39 K HN 0.418 nan 8.250 nan 0.000 0.457 40 P HA -0.118 nan 4.420 nan 0.000 0.258 40 P C 0.430 177.760 177.300 0.050 0.000 1.172 40 P CA 1.259 64.410 63.100 0.085 0.000 0.762 40 P CB 0.215 32.016 31.700 0.169 0.000 0.764 41 G N 2.259 111.078 108.800 0.031 0.000 2.189 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 41 G C 0.200 175.100 174.900 -0.000 0.000 0.975 41 G CA 0.311 45.420 45.100 0.015 0.000 0.644 41 G HN 0.537 nan 8.290 nan 0.000 0.537 42 K N 0.104 120.501 120.400 -0.005 0.000 2.245 42 K HA 0.796 5.116 4.320 -0.000 0.000 0.234 42 K C 0.469 177.047 176.600 -0.037 0.000 1.021 42 K CA -0.329 55.948 56.287 -0.016 0.000 0.898 42 K CB 1.458 33.953 32.500 -0.009 0.000 1.163 42 K HN 0.444 nan 8.250 nan 0.000 0.459 43 A N 1.593 124.389 122.820 -0.041 0.000 2.322 43 A HA 0.417 4.737 4.320 -0.000 0.000 0.269 43 A C -2.285 175.264 177.584 -0.057 0.000 1.094 43 A CA -1.307 50.692 52.037 -0.064 0.000 0.807 43 A CB -0.355 18.612 19.000 -0.055 0.000 1.047 43 A HN 0.384 nan 8.150 nan 0.000 0.487 44 P HA 0.201 nan 4.420 nan 0.000 0.269 44 P C -0.651 176.687 177.300 0.064 0.000 1.217 44 P CA -0.023 63.056 63.100 -0.036 0.000 0.783 44 P CB 0.410 32.004 31.700 -0.177 0.000 0.898 45 K N 1.492 121.984 120.400 0.153 0.000 2.507 45 K HA 0.369 4.689 4.320 -0.000 0.000 0.251 45 K C -1.222 175.466 176.600 0.148 0.000 0.943 45 K CA -0.898 55.463 56.287 0.124 0.000 0.794 45 K CB 1.864 34.379 32.500 0.025 0.000 1.188 45 K HN 0.201 nan 8.250 nan 0.000 0.428 46 V N 6.692 126.615 119.914 0.016 0.000 2.585 46 V HA 0.072 4.192 4.120 -0.000 0.000 0.296 46 V C 0.698 176.646 176.094 -0.242 0.000 1.035 46 V CA 0.387 62.467 62.300 -0.367 0.000 1.084 46 V CB 0.524 32.028 31.823 -0.531 0.000 0.953 46 V HN 0.880 nan 8.190 nan 0.000 0.483 47 L N 6.253 127.371 121.223 -0.175 0.000 2.445 47 L HA 0.450 4.790 4.340 -0.000 0.000 0.207 47 L C 0.192 177.090 176.870 0.047 0.000 1.053 47 L CA 0.393 55.177 54.840 -0.093 0.000 0.841 47 L CB 0.307 42.250 42.059 -0.194 0.000 1.074 47 L HN 0.455 nan 8.230 nan 0.000 0.479 48 I N -1.132 119.489 120.570 0.085 0.000 2.802 48 I HA 0.290 4.460 4.170 -0.000 0.000 0.298 48 I C -1.351 174.877 176.117 0.184 0.000 1.176 48 I CA -0.819 60.566 61.300 0.143 0.000 1.025 48 I CB 2.560 40.678 38.000 0.196 0.000 1.243 48 I HN -0.071 nan 8.210 nan 0.000 0.424 49 Y N 3.084 123.462 120.300 0.131 0.000 2.609 49 Y HA 0.654 5.204 4.550 -0.000 0.000 0.342 49 Y C -0.224 175.870 175.900 0.324 0.000 1.058 49 Y CA -1.972 56.217 58.100 0.149 0.000 1.055 49 Y CB 0.561 39.056 38.460 0.059 0.000 1.292 49 Y HN 0.480 nan 8.280 nan 0.000 0.476 50 F N 2.046 122.184 119.950 0.314 0.000 2.969 50 F HA -0.318 4.209 4.527 0.000 0.000 0.273 50 F C 0.894 176.751 175.800 0.095 0.000 0.986 50 F CA 1.433 59.584 58.000 0.252 0.000 0.926 50 F CB -1.807 37.341 39.000 0.247 0.000 0.887 50 F HN 0.983 nan 8.300 nan 0.000 0.816 51 T N -1.744 112.898 114.554 0.147 0.000 11.905 51 T HA -0.337 4.013 4.350 -0.000 0.000 0.415 51 T C 1.072 175.847 174.700 0.124 0.000 1.473 51 T CA 3.109 65.286 62.100 0.128 0.000 2.431 51 T CB -1.331 67.584 68.868 0.079 0.000 2.843 51 T HN 1.465 nan 8.240 nan 0.000 0.889 52 S N -1.164 114.523 115.700 -0.021 0.000 2.820 52 S HA 0.455 4.925 4.470 -0.000 0.000 0.265 52 S C 0.081 174.623 174.600 -0.098 0.000 1.043 52 S CA -0.023 58.156 58.200 -0.035 0.000 1.245 52 S CB 0.873 64.035 63.200 -0.064 0.000 1.187 52 S HN 0.376 nan 8.310 nan 0.000 0.673 53 S N 2.763 118.332 115.700 -0.218 0.000 2.474 53 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 53 S C -0.105 174.310 174.600 -0.308 0.000 1.227 53 S CA -0.557 57.439 58.200 -0.340 0.000 1.050 53 S CB 0.637 63.477 63.200 -0.600 0.000 0.939 53 S HN 0.525 nan 8.310 nan 0.000 0.490 54 L N 4.711 125.875 121.223 -0.097 0.000 2.455 54 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 54 L C 0.929 177.871 176.870 0.120 0.000 1.174 54 L CA -0.086 54.772 54.840 0.030 0.000 0.869 54 L CB 0.356 42.446 42.059 0.051 0.000 1.130 54 L HN 0.719 nan 8.230 nan 0.000 0.474 55 H N 3.271 122.421 119.070 0.133 0.000 2.607 55 H HA 0.075 4.631 4.556 -0.000 0.000 0.367 55 H C 0.007 175.412 175.328 0.127 0.000 1.181 55 H CA -0.381 55.803 56.048 0.227 0.000 1.402 55 H CB 1.443 31.321 29.762 0.195 0.000 1.474 55 H HN 0.715 nan 8.280 nan 0.000 0.596 56 S N 1.502 116.965 115.700 -0.395 0.000 2.560 56 S HA 0.197 4.667 4.470 -0.000 0.000 0.284 56 S C 1.213 175.809 174.600 -0.007 0.000 1.327 56 S CA 0.212 58.307 58.200 -0.175 0.000 1.055 56 S CB 0.657 63.723 63.200 -0.223 0.000 0.868 56 S HN 0.998 nan 8.310 nan 0.000 0.506 57 G N 1.200 110.023 108.800 0.037 0.000 2.179 57 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 57 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 57 G C -0.002 174.961 174.900 0.104 0.000 0.977 57 G CA 0.065 45.209 45.100 0.074 0.000 0.641 57 G HN 1.284 nan 8.290 nan 0.000 0.533 58 V N 1.631 121.618 119.914 0.123 0.000 2.427 58 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 58 V C -1.584 174.614 176.094 0.174 0.000 1.034 58 V CA -1.722 60.661 62.300 0.139 0.000 0.893 58 V CB 1.596 33.494 31.823 0.125 0.000 0.982 58 V HN 0.115 nan 8.190 nan 0.000 0.452 59 P HA 0.100 nan 4.420 nan 0.000 0.268 59 P C 0.908 178.332 177.300 0.206 0.000 1.204 59 P CA -0.043 63.182 63.100 0.209 0.000 0.768 59 P CB 0.590 32.428 31.700 0.229 0.000 0.842 60 S N 3.464 119.223 115.700 0.099 0.000 2.493 60 S HA -0.240 4.230 4.470 -0.000 0.000 0.243 60 S C 1.487 176.087 174.600 -0.001 0.000 0.991 60 S CA 0.774 59.008 58.200 0.056 0.000 0.957 60 S CB -0.774 62.439 63.200 0.023 0.000 0.756 60 S HN 0.587 nan 8.310 nan 0.000 0.521 61 R N -0.028 120.429 120.500 -0.071 0.000 2.237 61 R HA 0.102 4.442 4.340 -0.000 0.000 0.219 61 R C -0.397 175.687 176.300 -0.359 0.000 1.080 61 R CA 0.432 56.390 56.100 -0.237 0.000 0.995 61 R CB -0.547 29.553 30.300 -0.334 0.000 0.875 61 R HN 0.396 nan 8.270 nan 0.000 0.462 62 F N 2.081 122.001 119.950 -0.049 0.000 2.411 62 F HA 0.302 4.829 4.527 0.000 0.000 0.350 62 F C 0.482 176.234 175.800 -0.080 0.000 1.114 62 F CA -0.244 57.707 58.000 -0.080 0.000 1.135 62 F CB 1.616 40.593 39.000 -0.039 0.000 1.120 62 F HN 0.103 nan 8.300 nan 0.000 0.495 63 S N 1.564 117.284 115.700 0.033 0.000 2.579 63 S HA 0.943 5.412 4.470 -0.000 0.000 0.272 63 S C -0.739 173.828 174.600 -0.055 0.000 1.141 63 S CA -0.751 57.446 58.200 -0.006 0.000 0.843 63 S CB 1.806 64.985 63.200 -0.035 0.000 1.122 63 S HN 0.921 nan 8.310 nan 0.000 0.468 64 G N 0.128 108.921 108.800 -0.012 0.000 2.574 64 G HA2 0.761 4.721 3.960 -0.000 0.000 0.299 64 G HA3 0.761 4.721 3.960 -0.000 0.000 0.299 64 G C -0.803 174.130 174.900 0.055 0.000 1.298 64 G CA -0.360 44.756 45.100 0.027 0.000 0.952 64 G HN 1.647 nan 8.290 nan 0.000 0.477 65 S N -0.898 114.861 115.700 0.097 0.000 2.638 65 S HA 0.974 5.444 4.470 -0.000 0.000 0.274 65 S C -0.096 174.556 174.600 0.087 0.000 1.157 65 S CA 0.203 58.434 58.200 0.051 0.000 0.826 65 S CB 1.869 65.061 63.200 -0.012 0.000 1.139 65 S HN 2.625 nan 8.310 nan 0.000 0.474 66 G N 0.039 108.806 108.800 -0.054 0.000 2.361 66 G HA2 0.513 4.473 3.960 -0.000 0.000 0.331 66 G HA3 0.513 4.473 3.960 -0.000 0.000 0.331 66 G C -0.755 173.885 174.900 -0.434 0.000 1.324 66 G CA 0.219 45.134 45.100 -0.309 0.000 0.984 66 G HN 2.517 nan 8.290 nan 0.000 0.586 67 S N -1.720 113.460 115.700 -0.866 0.000 2.715 67 S HA 0.755 5.225 4.470 -0.000 0.000 0.290 67 S C 0.911 175.208 174.600 -0.505 0.000 1.008 67 S CA 0.718 58.604 58.200 -0.523 0.000 0.850 67 S CB 1.036 64.088 63.200 -0.248 0.000 1.059 67 S HN 3.173 nan 8.310 nan 0.000 0.455 68 G N 2.187 110.877 108.800 -0.182 0.000 2.950 68 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.299 68 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.299 68 G C 0.880 175.794 174.900 0.024 0.000 1.310 68 G CA 1.319 46.374 45.100 -0.074 0.000 0.994 68 G HN 2.373 nan 8.290 nan 0.000 0.575 69 T N -2.111 112.404 114.554 -0.065 0.000 3.040 69 T HA 0.462 4.812 4.350 -0.000 0.000 0.266 69 T C -0.112 174.605 174.700 0.028 0.000 1.005 69 T CA 1.015 63.154 62.100 0.065 0.000 0.906 69 T CB 0.708 69.601 68.868 0.041 0.000 1.082 69 T HN 0.451 nan 8.240 nan 0.000 0.531 70 D N 0.946 121.166 120.400 -0.299 0.000 2.492 70 D HA 0.586 5.226 4.640 -0.000 0.000 0.248 70 D C -1.307 174.646 176.300 -0.578 0.000 1.101 70 D CA -0.324 53.531 54.000 -0.242 0.000 0.840 70 D CB 1.526 42.226 40.800 -0.167 0.000 1.209 70 D HN 0.207 nan 8.370 nan 0.000 0.524 71 F N 0.115 120.128 119.950 0.106 0.000 2.588 71 F HA 0.514 5.041 4.527 -0.000 0.000 0.314 71 F C 0.383 176.355 175.800 0.287 0.000 1.069 71 F CA -0.588 57.526 58.000 0.191 0.000 0.931 71 F CB 2.446 41.573 39.000 0.211 0.000 1.260 71 F HN -0.096 nan 8.300 nan 0.000 0.465 72 T N 3.073 117.866 114.554 0.399 0.000 2.921 72 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 72 T C -1.618 173.029 174.700 -0.088 0.000 1.013 72 T CA -0.453 61.744 62.100 0.161 0.000 0.990 72 T CB 1.715 70.603 68.868 0.033 0.000 1.023 72 T HN 0.437 nan 8.240 nan 0.000 0.447 73 L N 3.206 124.111 121.223 -0.529 0.000 2.295 73 L HA 0.783 5.123 4.340 -0.000 0.000 0.285 73 L C -0.450 176.144 176.870 -0.461 0.000 1.035 73 L CA 0.305 54.637 54.840 -0.846 0.000 0.806 73 L CB 1.450 42.502 42.059 -1.678 0.000 1.214 73 L HN 0.658 nan 8.230 nan 0.000 0.426 74 T N 6.057 120.421 114.554 -0.316 0.000 2.861 74 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 74 T C -0.432 174.112 174.700 -0.259 0.000 1.003 74 T CA -0.182 61.772 62.100 -0.243 0.000 0.977 74 T CB 1.203 69.970 68.868 -0.169 0.000 0.996 74 T HN 0.434 nan 8.240 nan 0.000 0.448 75 I N 2.857 123.246 120.570 -0.301 0.000 2.405 75 I HA 0.183 4.353 4.170 -0.000 0.000 0.280 75 I C 1.562 177.504 176.117 -0.291 0.000 1.027 75 I CA -0.573 60.471 61.300 -0.426 0.000 1.161 75 I CB 1.601 39.326 38.000 -0.458 0.000 1.300 75 I HN 0.790 nan 8.210 nan 0.000 0.463 76 S N 2.678 118.222 115.700 -0.260 0.000 2.419 76 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 76 S C 0.951 175.458 174.600 -0.154 0.000 1.019 76 S CA 0.619 58.714 58.200 -0.176 0.000 0.982 76 S CB 0.011 63.125 63.200 -0.144 0.000 0.789 76 S HN 0.571 nan 8.310 nan 0.000 0.490 77 S N 0.497 116.086 115.700 -0.185 0.000 2.571 77 S HA 0.466 4.936 4.470 -0.000 0.000 0.238 77 S C -0.938 173.572 174.600 -0.150 0.000 1.153 77 S CA -0.831 57.286 58.200 -0.139 0.000 1.141 77 S CB 0.507 63.641 63.200 -0.111 0.000 1.133 77 S HN 0.389 nan 8.310 nan 0.000 0.464 78 L N 5.091 126.242 121.223 -0.121 0.000 2.534 78 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 78 L C 0.055 176.893 176.870 -0.053 0.000 1.178 78 L CA 1.154 55.939 54.840 -0.091 0.000 0.907 78 L CB 0.407 42.434 42.059 -0.054 0.000 1.164 78 L HN 0.615 nan 8.230 nan 0.000 0.482 79 Q N 7.155 126.936 119.800 -0.030 0.000 2.248 79 Q HA 0.409 4.749 4.340 -0.000 0.000 0.263 79 Q C -1.726 174.297 176.000 0.038 0.000 1.007 79 Q CA -1.974 53.829 55.803 0.001 0.000 0.877 79 Q CB 0.994 29.739 28.738 0.012 0.000 1.315 79 Q HN 0.420 nan 8.270 nan 0.000 0.454 80 P HA -0.161 nan 4.420 nan 0.000 0.222 80 P C 0.575 177.925 177.300 0.084 0.000 1.147 80 P CA 1.266 64.385 63.100 0.032 0.000 0.790 80 P CB 0.401 32.095 31.700 -0.009 0.000 0.780 81 E N -0.402 119.856 120.200 0.098 0.000 2.476 81 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 81 E C 0.157 176.869 176.600 0.187 0.000 1.064 81 E CA 0.350 56.828 56.400 0.130 0.000 0.866 81 E CB -0.603 29.161 29.700 0.105 0.000 0.952 81 E HN 0.180 nan 8.360 nan 0.000 0.492 82 D N 0.667 121.196 120.400 0.215 0.000 2.349 82 D HA 0.042 4.682 4.640 -0.000 0.000 0.214 82 D C -0.068 176.410 176.300 0.296 0.000 1.063 82 D CA -0.208 53.974 54.000 0.304 0.000 0.847 82 D CB -0.368 40.600 40.800 0.282 0.000 0.933 82 D HN 0.193 nan 8.370 nan 0.000 0.513 83 F N 2.006 122.036 119.950 0.133 0.000 2.571 83 F HA 0.353 4.880 4.527 0.000 0.000 0.384 83 F C 0.157 176.000 175.800 0.072 0.000 1.058 83 F CA -0.355 57.709 58.000 0.107 0.000 1.200 83 F CB 0.211 39.237 39.000 0.043 0.000 1.077 83 F HN -0.007 nan 8.300 nan 0.000 0.558 84 A N 3.700 126.016 122.820 -0.840 0.000 2.375 84 A HA 0.599 4.919 4.320 -0.000 0.000 0.299 84 A C -1.077 176.125 177.584 -0.637 0.000 1.044 84 A CA -0.736 50.803 52.037 -0.831 0.000 0.585 84 A CB 0.592 19.211 19.000 -0.636 0.000 1.438 84 A HN 0.593 nan 8.150 nan 0.000 0.574 85 T N 0.796 115.010 114.554 -0.566 0.000 2.824 85 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 85 T C -1.598 172.803 174.700 -0.498 0.000 0.993 85 T CA 0.129 61.997 62.100 -0.387 0.000 0.967 85 T CB 0.562 69.267 68.868 -0.272 0.000 0.960 85 T HN 0.383 nan 8.240 nan 0.000 0.441 86 Y N 1.670 121.869 120.300 -0.167 0.000 2.377 86 Y HA 0.604 5.154 4.550 -0.000 0.000 0.339 86 Y C -0.543 175.329 175.900 -0.048 0.000 1.011 86 Y CA -0.984 57.134 58.100 0.029 0.000 1.093 86 Y CB 1.196 39.718 38.460 0.104 0.000 1.201 86 Y HN 0.577 nan 8.280 nan 0.000 0.455 87 Y N 1.411 121.984 120.300 0.454 0.000 2.462 87 Y HA 0.553 5.103 4.550 0.000 0.000 0.346 87 Y C 0.009 176.151 175.900 0.404 0.000 0.976 87 Y CA -1.379 56.957 58.100 0.393 0.000 1.044 87 Y CB 1.494 40.125 38.460 0.286 0.000 1.230 87 Y HN 0.777 nan 8.280 nan 0.000 0.455 88 C N 1.633 121.072 119.300 0.232 0.000 2.349 88 C HA 0.833 5.293 4.460 -0.000 0.000 0.361 88 C C -0.665 174.273 174.990 -0.087 0.000 1.189 88 C CA -0.624 58.179 59.018 -0.358 0.000 2.155 88 C CB 1.511 28.643 27.740 -1.012 0.000 2.336 88 C HN 0.872 nan 8.230 nan 0.000 0.540 89 Q N 1.499 121.145 119.800 -0.256 0.000 2.281 89 Q HA 0.405 4.745 4.340 -0.000 0.000 0.263 89 Q C -1.562 174.247 176.000 -0.319 0.000 0.989 89 Q CA 0.001 55.603 55.803 -0.334 0.000 0.852 89 Q CB 2.229 30.770 28.738 -0.328 0.000 1.337 89 Q HN 0.994 nan 8.270 nan 0.000 0.418 90 Q N 2.235 121.851 119.800 -0.306 0.000 2.222 90 Q HA 0.395 4.735 4.340 -0.000 0.000 0.252 90 Q C -0.895 174.936 176.000 -0.281 0.000 0.926 90 Q CA -0.263 55.376 55.803 -0.273 0.000 0.899 90 Q CB 0.678 29.293 28.738 -0.205 0.000 1.250 90 Q HN 0.650 nan 8.270 nan 0.000 0.441 91 Y N -0.327 119.691 120.300 -0.471 0.000 2.696 91 Y HA 0.505 5.055 4.550 -0.000 0.000 0.255 91 Y C 0.877 176.478 175.900 -0.498 0.000 1.103 91 Y CA -0.438 57.071 58.100 -0.985 0.000 1.126 91 Y CB 0.105 37.762 38.460 -1.338 0.000 1.197 91 Y HN 0.648 nan 8.280 nan 0.000 0.574 92 S N 0.958 116.552 115.700 -0.177 0.000 2.388 92 S HA 0.059 4.529 4.470 -0.000 0.000 0.223 92 S C 0.872 175.579 174.600 0.180 0.000 1.034 92 S CA 1.299 59.513 58.200 0.024 0.000 0.963 92 S CB -0.243 63.014 63.200 0.095 0.000 0.827 92 S HN 0.674 nan 8.310 nan 0.000 0.481 93 T N 0.362 115.092 114.554 0.293 0.000 2.912 93 T HA 0.645 4.995 4.350 -0.000 0.000 0.299 93 T C -0.569 174.335 174.700 0.339 0.000 1.052 93 T CA -0.669 61.599 62.100 0.280 0.000 0.996 93 T CB 1.471 70.419 68.868 0.133 0.000 1.070 93 T HN 0.292 nan 8.240 nan 0.000 0.465 94 V N 1.390 121.323 119.914 0.032 0.000 2.686 94 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 94 V C -1.852 174.171 176.094 -0.119 0.000 1.055 94 V CA -1.608 60.499 62.300 -0.321 0.000 1.050 94 V CB -0.225 31.259 31.823 -0.565 0.000 0.984 94 V HN 0.951 nan 8.190 nan 0.000 0.482 95 P HA 0.207 nan 4.420 nan 0.000 0.278 95 P C -0.464 176.882 177.300 0.076 0.000 1.238 95 P CA -0.604 62.398 63.100 -0.163 0.000 0.794 95 P CB 0.586 32.235 31.700 -0.086 0.000 0.955 96 W N 1.660 122.922 121.300 -0.063 0.000 2.264 96 W HA 0.174 4.834 4.660 -0.000 0.000 0.331 96 W C 0.717 177.132 176.519 -0.173 0.000 1.364 96 W CA -0.549 56.715 57.345 -0.134 0.000 1.253 96 W CB 0.420 29.775 29.460 -0.174 0.000 1.215 96 W HN 0.322 nan 8.180 nan 0.000 0.561 97 T N 0.476 115.040 114.554 0.018 0.000 2.876 97 T HA 0.623 4.973 4.350 -0.000 0.000 0.289 97 T C -0.828 173.752 174.700 -0.200 0.000 1.014 97 T CA -0.937 61.153 62.100 -0.016 0.000 0.986 97 T CB 1.448 70.350 68.868 0.057 0.000 1.021 97 T HN 0.132 nan 8.240 nan 0.000 0.458 98 F N 0.465 120.439 119.950 0.040 0.000 2.457 98 F HA 0.728 5.255 4.527 -0.000 0.000 0.330 98 F C 1.285 177.130 175.800 0.074 0.000 1.069 98 F CA -0.557 57.467 58.000 0.041 0.000 1.009 98 F CB 1.156 40.163 39.000 0.011 0.000 1.276 98 F HN 0.963 nan 8.300 nan 0.000 0.492 99 G N -0.408 108.581 108.800 0.316 0.000 2.528 99 G HA2 0.410 4.370 3.960 -0.000 0.000 0.289 99 G HA3 0.410 4.370 3.960 -0.000 0.000 0.289 99 G C -0.263 174.827 174.900 0.317 0.000 1.192 99 G CA -0.596 44.640 45.100 0.226 0.000 0.921 99 G HN 0.582 nan 8.290 nan 0.000 0.512 100 Q N -0.452 119.478 119.800 0.218 0.000 2.482 100 Q HA 0.391 4.731 4.340 -0.000 0.000 0.209 100 Q C 1.007 177.084 176.000 0.129 0.000 0.961 100 Q CA -0.009 55.922 55.803 0.214 0.000 0.945 100 Q CB -0.460 28.363 28.738 0.141 0.000 1.012 100 Q HN 1.506 nan 8.270 nan 0.000 0.515 101 G N -0.689 108.081 108.800 -0.050 0.000 2.692 101 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 101 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 101 G C -0.802 174.003 174.900 -0.158 0.000 1.243 101 G CA -0.518 44.300 45.100 -0.469 0.000 0.782 101 G HN 0.146 nan 8.290 nan 0.000 0.625 102 T N 1.706 116.180 114.554 -0.134 0.000 2.937 102 T HA 0.500 4.850 4.350 -0.000 0.000 0.297 102 T C 0.017 174.731 174.700 0.024 0.000 0.991 102 T CA -0.641 61.468 62.100 0.015 0.000 0.990 102 T CB 1.638 70.565 68.868 0.098 0.000 0.991 102 T HN 0.699 nan 8.240 nan 0.000 0.440 103 K N 3.229 123.644 120.400 0.025 0.000 2.262 103 K HA 0.506 4.826 4.320 -0.000 0.000 0.282 103 K C -0.696 175.965 176.600 0.100 0.000 1.066 103 K CA -0.494 55.808 56.287 0.025 0.000 0.901 103 K CB 0.621 33.150 32.500 0.049 0.000 1.089 103 K HN 0.330 nan 8.250 nan 0.000 0.476 104 V N 4.671 124.657 119.914 0.119 0.000 2.334 104 V HA 0.154 4.274 4.120 -0.000 0.000 0.267 104 V C -0.271 175.997 176.094 0.289 0.000 1.040 104 V CA -0.477 61.935 62.300 0.186 0.000 0.866 104 V CB 0.925 32.896 31.823 0.246 0.000 1.019 104 V HN 0.781 nan 8.190 nan 0.000 0.468 105 E N 3.906 124.284 120.200 0.296 0.000 2.191 105 E HA 0.566 4.916 4.350 -0.000 0.000 0.278 105 E C -0.731 176.024 176.600 0.258 0.000 0.972 105 E CA -0.434 56.193 56.400 0.377 0.000 0.804 105 E CB 1.710 31.612 29.700 0.335 0.000 1.110 105 E HN 0.587 nan 8.360 nan 0.000 0.394 106 I N 3.398 124.100 120.570 0.219 0.000 2.342 106 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 106 I C 0.124 176.272 176.117 0.052 0.000 1.010 106 I CA -0.430 60.926 61.300 0.093 0.000 1.308 106 I CB 1.032 39.048 38.000 0.026 0.000 1.400 106 I HN 0.249 nan 8.210 nan 0.000 0.488 107 K N 7.345 127.770 120.400 0.041 0.000 2.211 107 K HA 0.547 4.867 4.320 -0.000 0.000 0.275 107 K C -0.418 176.088 176.600 -0.157 0.000 1.024 107 K CA -0.531 55.795 56.287 0.066 0.000 0.887 107 K CB 0.888 33.468 32.500 0.133 0.000 1.084 107 K HN 0.671 nan 8.250 nan 0.000 0.463 108 R N 0.558 120.780 120.500 -0.465 0.000 3.270 108 R HA 0.373 4.713 4.340 -0.000 0.000 0.252 108 R C -0.833 175.364 176.300 -0.172 0.000 1.331 108 R CA -0.789 55.086 56.100 -0.375 0.000 1.028 108 R CB -0.547 29.462 30.300 -0.485 0.000 1.450 108 R HN 0.476 nan 8.270 nan 0.000 0.471 109 T N -0.616 113.873 114.554 -0.109 0.000 2.919 109 T HA 0.375 4.724 4.350 -0.000 0.000 0.302 109 T C 0.417 175.228 174.700 0.185 0.000 1.031 109 T CA -0.838 61.287 62.100 0.042 0.000 1.127 109 T CB 0.842 69.724 68.868 0.023 0.000 0.952 109 T HN 0.324 nan 8.240 nan 0.000 0.540 110 V N 2.654 122.706 119.914 0.231 0.000 2.540 110 V HA 0.449 4.569 4.120 -0.000 0.000 0.297 110 V C 0.836 177.089 176.094 0.265 0.000 1.024 110 V CA -0.092 62.383 62.300 0.293 0.000 1.105 110 V CB -0.469 31.451 31.823 0.162 0.000 0.938 110 V HN 1.226 nan 8.190 nan 0.000 0.482 111 A N 4.738 127.782 122.820 0.374 0.000 2.355 111 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 111 A C 0.061 177.881 177.584 0.394 0.000 1.094 111 A CA -0.302 51.924 52.037 0.314 0.000 0.764 111 A CB 1.425 20.595 19.000 0.283 0.000 1.230 111 A HN 1.229 nan 8.150 nan 0.000 0.448 112 A N 3.394 126.370 122.820 0.259 0.000 2.316 112 A HA 0.796 5.116 4.320 -0.000 0.000 0.284 112 A C -2.381 175.232 177.584 0.048 0.000 1.115 112 A CA -1.606 50.554 52.037 0.205 0.000 0.812 112 A CB 0.037 19.108 19.000 0.119 0.000 1.064 112 A HN 0.633 nan 8.150 nan 0.000 0.489 113 P HA 0.246 nan 4.420 nan 0.000 0.276 113 P C -0.698 176.498 177.300 -0.174 0.000 1.244 113 P CA -0.270 62.633 63.100 -0.328 0.000 0.801 113 P CB 1.170 32.355 31.700 -0.859 0.000 1.006 114 S N 0.828 116.473 115.700 -0.091 0.000 2.488 114 S HA 0.293 4.763 4.470 -0.000 0.000 0.310 114 S C 0.267 174.699 174.600 -0.281 0.000 1.093 114 S CA -0.637 57.484 58.200 -0.132 0.000 1.129 114 S CB 0.025 63.292 63.200 0.110 0.000 0.989 114 S HN 0.180 nan 8.310 nan 0.000 0.479 115 V N 3.814 123.450 119.914 -0.464 0.000 2.732 115 V HA 0.564 4.684 4.120 -0.000 0.000 0.297 115 V C -0.432 175.191 176.094 -0.786 0.000 1.060 115 V CA -0.212 61.835 62.300 -0.422 0.000 1.038 115 V CB 0.087 31.732 31.823 -0.297 0.000 1.003 115 V HN 0.706 nan 8.190 nan 0.000 0.481 116 F N 2.978 122.870 119.950 -0.098 0.000 2.641 116 F HA 0.633 5.160 4.527 -0.000 0.000 0.308 116 F C -0.454 175.240 175.800 -0.176 0.000 1.105 116 F CA -0.559 57.330 58.000 -0.185 0.000 0.964 116 F CB 1.933 40.790 39.000 -0.238 0.000 1.294 116 F HN 0.319 nan 8.300 nan 0.000 0.442 117 I N 2.638 123.165 120.570 -0.070 0.000 2.478 117 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 117 I C -1.737 174.322 176.117 -0.098 0.000 1.042 117 I CA -0.548 60.795 61.300 0.073 0.000 1.067 117 I CB 0.940 39.095 38.000 0.258 0.000 1.233 117 I HN 0.427 nan 8.210 nan 0.000 0.431 118 F N 8.417 128.479 119.950 0.185 0.000 2.415 118 F HA 0.562 5.089 4.527 -0.000 0.000 0.348 118 F C -2.182 173.580 175.800 -0.063 0.000 1.119 118 F CA -2.275 55.742 58.000 0.029 0.000 1.069 118 F CB 1.046 40.062 39.000 0.026 0.000 1.124 118 F HN 0.280 nan 8.300 nan 0.000 0.472 119 P HA 0.198 nan 4.420 nan 0.000 0.277 119 P C -2.547 174.651 177.300 -0.170 0.000 1.240 119 P CA -1.397 61.434 63.100 -0.449 0.000 0.798 119 P CB 0.127 31.258 31.700 -0.948 0.000 0.979 120 P HA 0.045 nan 4.420 nan 0.000 0.276 120 P C -0.239 176.938 177.300 -0.204 0.000 1.243 120 P CA -0.005 62.960 63.100 -0.225 0.000 0.768 120 P CB 0.373 31.814 31.700 -0.431 0.000 0.856 121 S N 1.764 117.376 115.700 -0.148 0.000 2.573 121 S HA -0.005 4.465 4.470 -0.000 0.000 0.277 121 S C 0.969 175.501 174.600 -0.114 0.000 1.346 121 S CA -0.234 57.899 58.200 -0.113 0.000 1.034 121 S CB 0.505 63.651 63.200 -0.090 0.000 0.879 121 S HN 0.445 nan 8.310 nan 0.000 0.528 122 D N 0.245 120.598 120.400 -0.079 0.000 2.269 122 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 122 D C 1.701 177.967 176.300 -0.058 0.000 0.963 122 D CA 0.601 54.563 54.000 -0.062 0.000 0.864 122 D CB 0.054 40.833 40.800 -0.034 0.000 0.936 122 D HN 0.698 nan 8.370 nan 0.000 0.505 123 E N 0.915 121.080 120.200 -0.058 0.000 2.046 123 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 123 E C 1.873 178.438 176.600 -0.059 0.000 0.982 123 E CA 0.703 57.073 56.400 -0.050 0.000 0.800 123 E CB -0.036 29.636 29.700 -0.048 0.000 0.756 123 E HN 0.380 nan 8.360 nan 0.000 0.449 124 Q N -0.157 119.596 119.800 -0.077 0.000 2.119 124 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 124 Q C 2.191 178.136 176.000 -0.091 0.000 0.972 124 Q CA 0.789 56.541 55.803 -0.085 0.000 0.847 124 Q CB 0.037 28.712 28.738 -0.105 0.000 0.903 124 Q HN 0.142 nan 8.270 nan 0.000 0.433 125 L N 1.563 122.719 121.223 -0.112 0.000 2.013 125 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 125 L C 2.303 179.138 176.870 -0.060 0.000 1.073 125 L CA 2.315 57.089 54.840 -0.110 0.000 0.753 125 L CB -0.987 41.000 42.059 -0.120 0.000 0.890 125 L HN 0.332 nan 8.230 nan 0.000 0.432 126 K N -1.602 118.771 120.400 -0.045 0.000 2.360 126 K HA -0.046 4.274 4.320 -0.000 0.000 0.201 126 K C 1.562 178.146 176.600 -0.026 0.000 1.046 126 K CA 1.352 57.623 56.287 -0.027 0.000 0.945 126 K CB -0.746 31.740 32.500 -0.023 0.000 0.750 126 K HN 0.065 nan 8.250 nan 0.000 0.464 127 S N 0.250 115.929 115.700 -0.035 0.000 2.650 127 S HA 0.169 4.639 4.470 -0.000 0.000 0.219 127 S C 1.180 175.764 174.600 -0.026 0.000 0.960 127 S CA 0.349 58.531 58.200 -0.031 0.000 0.925 127 S CB -0.118 63.059 63.200 -0.037 0.000 0.775 127 S HN 0.730 nan 8.310 nan 0.000 0.525 128 G N 1.745 110.530 108.800 -0.025 0.000 2.143 128 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 128 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 128 G C 0.284 175.173 174.900 -0.018 0.000 0.981 128 G CA 0.558 45.649 45.100 -0.014 0.000 0.665 128 G HN 0.697 nan 8.290 nan 0.000 0.528 129 T N -3.066 111.463 114.554 -0.042 0.000 2.676 129 T HA 0.997 5.347 4.350 -0.000 0.000 0.269 129 T C -0.204 174.428 174.700 -0.114 0.000 0.952 129 T CA -0.061 62.006 62.100 -0.054 0.000 1.040 129 T CB 2.202 71.038 68.868 -0.053 0.000 1.352 129 T HN 2.036 nan 8.240 nan 0.000 0.554 130 A N 0.145 122.886 122.820 -0.132 0.000 2.562 130 A HA 0.605 4.925 4.320 -0.000 0.000 0.305 130 A C -0.861 176.626 177.584 -0.161 0.000 1.059 130 A CA -0.736 51.151 52.037 -0.250 0.000 0.835 130 A CB 0.831 19.579 19.000 -0.421 0.000 1.299 130 A HN 0.731 nan 8.150 nan 0.000 0.392 131 S N 1.442 117.044 115.700 -0.163 0.000 2.653 131 S HA 0.478 4.948 4.470 -0.000 0.000 0.272 131 S C -0.254 174.298 174.600 -0.080 0.000 1.221 131 S CA -0.406 57.730 58.200 -0.107 0.000 1.149 131 S CB 1.084 64.238 63.200 -0.076 0.000 1.029 131 S HN 0.839 nan 8.310 nan 0.000 0.481 132 V N 4.108 123.968 119.914 -0.089 0.000 2.530 132 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 132 V C 0.197 176.331 176.094 0.067 0.000 1.048 132 V CA -0.319 61.986 62.300 0.009 0.000 0.997 132 V CB 1.204 33.015 31.823 -0.019 0.000 0.987 132 V HN 0.583 nan 8.190 nan 0.000 0.477 133 V N 3.496 123.594 119.914 0.306 0.000 2.864 133 V HA 0.592 4.712 4.120 -0.000 0.000 0.314 133 V C -0.371 176.096 176.094 0.621 0.000 1.073 133 V CA -0.604 61.961 62.300 0.442 0.000 0.956 133 V CB 2.024 34.054 31.823 0.345 0.000 1.023 133 V HN 0.990 nan 8.190 nan 0.000 0.435 134 c N 5.079 124.019 118.600 0.566 0.000 2.599 134 c HA 0.707 5.277 4.570 -0.000 0.000 0.354 134 c C -1.002 173.247 174.090 0.265 0.000 1.092 134 c CA -0.519 56.010 56.329 0.334 0.000 1.280 134 c CB 0.402 42.926 42.510 0.023 0.000 1.829 134 c HN 0.923 nan 8.230 nan 0.000 0.454 135 L N 6.417 127.819 121.223 0.299 0.000 2.295 135 L HA 0.776 5.116 4.340 -0.000 0.000 0.285 135 L C -1.146 175.873 176.870 0.248 0.000 1.035 135 L CA -0.073 54.944 54.840 0.295 0.000 0.806 135 L CB 1.256 43.535 42.059 0.367 0.000 1.214 135 L HN 0.599 nan 8.230 nan 0.000 0.426 136 L N 5.148 126.455 121.223 0.141 0.000 2.360 136 L HA 0.438 4.778 4.340 -0.000 0.000 0.265 136 L C -0.137 176.840 176.870 0.178 0.000 1.066 136 L CA -0.023 54.807 54.840 -0.018 0.000 0.929 136 L CB 0.068 41.934 42.059 -0.321 0.000 1.306 136 L HN 0.605 nan 8.230 nan 0.000 0.434 137 N N 2.677 121.548 118.700 0.285 0.000 2.497 137 N HA 0.199 4.939 4.740 -0.000 0.000 0.271 137 N C -0.484 175.242 175.510 0.361 0.000 1.142 137 N CA 0.104 53.360 53.050 0.343 0.000 0.965 137 N CB 0.276 38.995 38.487 0.387 0.000 1.077 137 N HN 0.356 nan 8.380 nan 0.000 0.462 138 N N 1.735 120.648 118.700 0.356 0.000 2.621 138 N HA -0.229 4.511 4.740 -0.000 0.000 0.291 138 N C -1.282 174.473 175.510 0.409 0.000 1.580 138 N CA 1.312 54.520 53.050 0.263 0.000 1.058 138 N CB -0.883 37.696 38.487 0.153 0.000 0.975 138 N HN 0.520 nan 8.380 nan 0.000 0.477 139 F N -0.410 119.576 119.950 0.062 0.000 3.250 139 F HA 0.778 5.305 4.527 0.000 0.000 0.326 139 F C -1.568 174.387 175.800 0.259 0.000 1.154 139 F CA -1.323 56.721 58.000 0.072 0.000 0.870 139 F CB 0.983 39.883 39.000 -0.166 0.000 1.476 139 F HN 0.278 nan 8.300 nan 0.000 0.491 140 Y N 1.262 121.742 120.300 0.299 0.000 2.452 140 Y HA 0.474 5.024 4.550 -0.000 0.000 0.323 140 Y C -3.063 173.117 175.900 0.466 0.000 1.244 140 Y CA -1.446 56.820 58.100 0.278 0.000 1.158 140 Y CB 1.876 40.412 38.460 0.127 0.000 1.332 140 Y HN 0.566 nan 8.280 nan 0.000 0.456 141 P HA 0.115 nan 4.420 nan 0.000 0.296 141 P C 0.149 177.320 177.300 -0.215 0.000 1.295 141 P CA 0.177 62.749 63.100 -0.878 0.000 0.754 141 P CB 0.895 32.205 31.700 -0.650 0.000 1.311 142 R N -0.157 120.099 120.500 -0.406 0.000 2.115 142 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 142 R C 0.886 177.131 176.300 -0.091 0.000 1.111 142 R CA 0.776 56.553 56.100 -0.538 0.000 0.976 142 R CB -0.219 29.610 30.300 -0.785 0.000 0.870 142 R HN 0.520 nan 8.270 nan 0.000 0.445 143 E N 0.913 121.108 120.200 -0.009 0.000 2.376 143 E HA 0.320 4.670 4.350 -0.000 0.000 0.266 143 E C -1.000 175.741 176.600 0.235 0.000 1.009 143 E CA 0.218 56.658 56.400 0.068 0.000 0.902 143 E CB 1.389 31.079 29.700 -0.016 0.000 0.972 143 E HN 0.297 nan 8.360 nan 0.000 0.439 144 A N 3.049 125.960 122.820 0.151 0.000 2.601 144 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 144 A C -1.341 176.258 177.584 0.025 0.000 1.075 144 A CA -0.945 51.164 52.037 0.120 0.000 0.671 144 A CB 1.825 20.852 19.000 0.045 0.000 1.277 144 A HN 0.560 nan 8.150 nan 0.000 0.417 145 K N 1.503 121.893 120.400 -0.017 0.000 2.559 145 K HA 0.574 4.894 4.320 -0.000 0.000 0.249 145 K C -1.726 174.823 176.600 -0.086 0.000 0.958 145 K CA -0.335 55.930 56.287 -0.037 0.000 0.901 145 K CB 1.394 33.874 32.500 -0.034 0.000 1.124 145 K HN 0.462 nan 8.250 nan 0.000 0.437 146 V N 5.425 125.283 119.914 -0.094 0.000 2.304 146 V HA 0.173 4.293 4.120 -0.000 0.000 0.269 146 V C -0.097 175.880 176.094 -0.195 0.000 1.036 146 V CA -0.593 61.590 62.300 -0.196 0.000 0.840 146 V CB 0.907 32.612 31.823 -0.197 0.000 1.036 146 V HN 0.707 nan 8.190 nan 0.000 0.466 147 Q N 4.935 124.606 119.800 -0.216 0.000 2.325 147 Q HA 0.278 4.618 4.340 -0.000 0.000 0.262 147 Q C -1.450 174.453 176.000 -0.163 0.000 0.968 147 Q CA -0.527 55.209 55.803 -0.111 0.000 0.877 147 Q CB 1.402 30.106 28.738 -0.056 0.000 1.253 147 Q HN 0.666 nan 8.270 nan 0.000 0.448 148 W N 3.177 124.477 121.300 -0.001 0.000 2.283 148 W HA 0.441 5.101 4.660 -0.000 0.000 0.341 148 W C 0.142 176.640 176.519 -0.036 0.000 1.206 148 W CA -0.431 56.913 57.345 -0.002 0.000 1.294 148 W CB 1.034 30.508 29.460 0.024 0.000 1.154 148 W HN 0.360 nan 8.180 nan 0.000 0.613 149 K N 1.709 122.255 120.400 0.244 0.000 2.615 149 K HA 0.389 4.709 4.320 -0.000 0.000 0.249 149 K C -1.673 174.895 176.600 -0.054 0.000 0.977 149 K CA -0.706 55.610 56.287 0.048 0.000 0.833 149 K CB 2.082 34.575 32.500 -0.013 0.000 1.208 149 K HN 0.167 nan 8.250 nan 0.000 0.443 150 V N 3.549 123.344 119.914 -0.199 0.000 2.250 150 V HA 0.133 4.253 4.120 -0.000 0.000 0.268 150 V C -0.554 175.221 176.094 -0.532 0.000 1.043 150 V CA -0.442 61.556 62.300 -0.504 0.000 0.814 150 V CB 0.703 32.191 31.823 -0.558 0.000 1.072 150 V HN 0.874 nan 8.190 nan 0.000 0.451 151 D N 3.819 123.984 120.400 -0.392 0.000 2.760 151 D HA -0.190 4.450 4.640 -0.000 0.000 0.244 151 D C 0.931 177.150 176.300 -0.136 0.000 1.096 151 D CA 1.179 55.047 54.000 -0.219 0.000 0.716 151 D CB -1.293 39.453 40.800 -0.089 0.000 1.075 151 D HN 0.894 nan 8.370 nan 0.000 0.434 152 N N -2.706 115.917 118.700 -0.128 0.000 2.961 152 N HA -0.276 4.464 4.740 -0.000 0.000 0.223 152 N C 0.186 175.654 175.510 -0.071 0.000 0.866 152 N CA 1.153 54.154 53.050 -0.082 0.000 1.030 152 N CB -0.817 37.634 38.487 -0.059 0.000 1.037 152 N HN 0.453 nan 8.380 nan 0.000 0.608 153 A N 1.409 124.172 122.820 -0.095 0.000 2.343 153 A HA 0.521 4.841 4.320 -0.000 0.000 0.305 153 A C 0.162 177.706 177.584 -0.065 0.000 1.308 153 A CA -0.264 51.728 52.037 -0.075 0.000 0.949 153 A CB 0.211 19.160 19.000 -0.086 0.000 1.148 153 A HN 0.204 nan 8.150 nan 0.000 0.545 154 L N 3.113 124.320 121.223 -0.027 0.000 2.477 154 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 154 L C 0.768 177.652 176.870 0.023 0.000 1.157 154 L CA 0.577 55.422 54.840 0.008 0.000 0.889 154 L CB -0.195 41.870 42.059 0.011 0.000 1.158 154 L HN 0.574 nan 8.230 nan 0.000 0.473 155 Q N 1.844 121.681 119.800 0.062 0.000 2.354 155 Q HA 0.506 4.846 4.340 -0.000 0.000 0.244 155 Q C -0.117 175.930 176.000 0.079 0.000 0.969 155 Q CA -0.112 55.724 55.803 0.055 0.000 0.885 155 Q CB 1.772 30.536 28.738 0.044 0.000 1.241 155 Q HN 0.623 nan 8.270 nan 0.000 0.461 156 S N -0.836 114.893 115.700 0.048 0.000 2.603 156 S HA 0.535 5.005 4.470 -0.000 0.000 0.274 156 S C 0.077 174.698 174.600 0.035 0.000 1.168 156 S CA 0.398 58.629 58.200 0.052 0.000 0.963 156 S CB 0.765 63.990 63.200 0.041 0.000 1.078 156 S HN 0.864 nan 8.310 nan 0.000 0.477 157 G N 3.885 112.709 108.800 0.039 0.000 2.157 157 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.239 157 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.239 157 G C -0.016 174.893 174.900 0.016 0.000 0.982 157 G CA 0.468 45.584 45.100 0.028 0.000 0.650 157 G HN 1.228 nan 8.290 nan 0.000 0.527 158 N N -0.220 118.483 118.700 0.005 0.000 2.240 158 N HA 0.354 5.094 4.740 -0.000 0.000 0.240 158 N C 0.131 175.606 175.510 -0.058 0.000 1.277 158 N CA 0.496 53.532 53.050 -0.024 0.000 0.873 158 N CB 0.323 38.789 38.487 -0.035 0.000 1.222 158 N HN 0.717 nan 8.380 nan 0.000 0.507 159 S N -0.614 115.076 115.700 -0.017 0.000 2.542 159 S HA 0.618 5.088 4.470 -0.000 0.000 0.293 159 S C -0.859 173.786 174.600 0.074 0.000 1.089 159 S CA -0.793 57.406 58.200 -0.002 0.000 0.961 159 S CB 2.269 65.495 63.200 0.044 0.000 1.062 159 S HN 0.130 nan 8.310 nan 0.000 0.483 160 Q N 0.951 120.804 119.800 0.088 0.000 2.323 160 Q HA 0.393 4.733 4.340 -0.000 0.000 0.271 160 Q C -1.334 174.746 176.000 0.134 0.000 1.048 160 Q CA -0.560 55.300 55.803 0.095 0.000 0.792 160 Q CB 2.477 31.252 28.738 0.060 0.000 1.280 160 Q HN 0.861 nan 8.270 nan 0.000 0.441 161 E N 0.623 120.900 120.200 0.128 0.000 2.158 161 E HA 0.562 4.911 4.350 -0.000 0.000 0.271 161 E C -1.027 175.636 176.600 0.105 0.000 0.911 161 E CA -0.747 55.735 56.400 0.136 0.000 0.767 161 E CB 1.719 31.498 29.700 0.132 0.000 1.120 161 E HN 0.144 nan 8.360 nan 0.000 0.405 162 S N 2.527 118.292 115.700 0.108 0.000 2.438 162 S HA 0.296 4.766 4.470 -0.000 0.000 0.316 162 S C -0.224 174.437 174.600 0.101 0.000 1.084 162 S CA -0.762 57.493 58.200 0.091 0.000 1.107 162 S CB 1.058 64.306 63.200 0.081 0.000 0.981 162 S HN 0.425 nan 8.310 nan 0.000 0.466 163 V N 3.068 123.035 119.914 0.089 0.000 2.644 163 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 163 V C 0.914 177.069 176.094 0.100 0.000 1.053 163 V CA -0.657 61.701 62.300 0.096 0.000 0.987 163 V CB 1.651 33.505 31.823 0.052 0.000 1.006 163 V HN 0.720 nan 8.190 nan 0.000 0.472 164 T N 2.211 116.838 114.554 0.121 0.000 2.874 164 T HA 0.325 4.675 4.350 -0.000 0.000 0.281 164 T C -0.073 174.716 174.700 0.149 0.000 0.994 164 T CA -0.206 61.960 62.100 0.110 0.000 1.015 164 T CB 1.233 70.152 68.868 0.085 0.000 1.028 164 T HN 0.854 nan 8.240 nan 0.000 0.523 165 E N 1.027 121.279 120.200 0.086 0.000 2.349 165 E HA 0.212 4.562 4.350 -0.000 0.000 0.262 165 E C -0.310 176.143 176.600 -0.244 0.000 1.088 165 E CA -0.229 56.193 56.400 0.038 0.000 0.899 165 E CB 0.649 30.407 29.700 0.097 0.000 1.044 165 E HN 0.496 nan 8.360 nan 0.000 0.420 166 Q N 1.785 121.173 119.800 -0.687 0.000 2.247 166 Q HA -0.056 4.284 4.340 -0.000 0.000 0.288 166 Q C -0.906 174.644 176.000 -0.751 0.000 1.079 166 Q CA 0.225 55.353 55.803 -1.125 0.000 0.932 166 Q CB 0.389 28.244 28.738 -1.473 0.000 1.133 166 Q HN 0.459 nan 8.270 nan 0.000 0.377 167 D N 1.606 121.697 120.400 -0.515 0.000 2.383 167 D HA -0.008 4.632 4.640 -0.000 0.000 0.252 167 D C 0.495 176.672 176.300 -0.205 0.000 1.166 167 D CA 0.214 54.053 54.000 -0.268 0.000 0.879 167 D CB 0.811 41.494 40.800 -0.195 0.000 1.164 167 D HN 0.614 nan 8.370 nan 0.000 0.462 168 S N 2.438 118.091 115.700 -0.078 0.000 2.603 168 S HA -0.037 4.433 4.470 -0.000 0.000 0.229 168 S C 1.169 175.763 174.600 -0.011 0.000 0.972 168 S CA 0.318 58.521 58.200 0.004 0.000 0.935 168 S CB 0.128 63.383 63.200 0.091 0.000 0.769 168 S HN 0.357 nan 8.310 nan 0.000 0.536 169 K N 1.725 122.098 120.400 -0.045 0.000 2.273 169 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 169 K C 1.050 177.614 176.600 -0.060 0.000 1.072 169 K CA 1.239 57.504 56.287 -0.036 0.000 0.953 169 K CB -0.069 32.415 32.500 -0.027 0.000 1.043 169 K HN 0.517 nan 8.250 nan 0.000 0.477 170 D N -1.501 118.846 120.400 -0.089 0.000 2.433 170 D HA 0.161 4.801 4.640 -0.000 0.000 0.211 170 D C -0.499 175.699 176.300 -0.171 0.000 1.114 170 D CA -0.073 53.865 54.000 -0.104 0.000 0.837 170 D CB 0.575 41.331 40.800 -0.072 0.000 0.984 170 D HN -0.099 nan 8.370 nan 0.000 0.505 171 S N -0.568 114.995 115.700 -0.228 0.000 3.635 171 S HA -0.174 4.296 4.470 -0.000 0.000 0.328 171 S C 0.391 174.735 174.600 -0.427 0.000 1.135 171 S CA 0.915 58.906 58.200 -0.348 0.000 0.942 171 S CB -2.653 60.350 63.200 -0.328 0.000 0.930 171 S HN 0.801 nan 8.310 nan 0.000 0.512 172 T N -1.286 113.036 114.554 -0.388 0.000 2.944 172 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 172 T C -0.276 174.073 174.700 -0.585 0.000 1.010 172 T CA -0.647 61.239 62.100 -0.358 0.000 1.025 172 T CB 1.246 70.023 68.868 -0.153 0.000 1.079 172 T HN 0.189 nan 8.240 nan 0.000 0.516 173 Y N -0.637 119.406 120.300 -0.428 0.000 2.650 173 Y HA 0.730 5.280 4.550 -0.000 0.000 0.331 173 Y C 0.626 176.285 175.900 -0.401 0.000 1.082 173 Y CA -1.013 56.821 58.100 -0.443 0.000 1.171 173 Y CB 2.342 40.481 38.460 -0.536 0.000 1.326 173 Y HN 0.764 nan 8.280 nan 0.000 0.513 174 S N 0.696 116.442 115.700 0.077 0.000 2.564 174 S HA 0.712 5.182 4.470 -0.000 0.000 0.274 174 S C -1.804 172.981 174.600 0.307 0.000 1.124 174 S CA -0.700 57.667 58.200 0.279 0.000 0.869 174 S CB 1.573 64.881 63.200 0.180 0.000 1.105 174 S HN 0.503 nan 8.310 nan 0.000 0.472 175 L N 2.325 123.759 121.223 0.351 0.000 2.431 175 L HA 0.647 4.987 4.340 -0.000 0.000 0.266 175 L C -0.769 176.216 176.870 0.192 0.000 0.978 175 L CA -0.334 54.653 54.840 0.245 0.000 0.822 175 L CB 2.162 44.373 42.059 0.254 0.000 1.310 175 L HN 0.787 nan 8.230 nan 0.000 0.409 176 S N 1.374 117.175 115.700 0.169 0.000 2.454 176 S HA 0.688 5.158 4.470 -0.000 0.000 0.306 176 S C -0.648 174.074 174.600 0.203 0.000 1.100 176 S CA -0.624 57.684 58.200 0.180 0.000 1.087 176 S CB 1.859 65.146 63.200 0.146 0.000 1.019 176 S HN 0.480 nan 8.310 nan 0.000 0.480 177 S N 1.591 117.461 115.700 0.282 0.000 2.482 177 S HA 0.767 5.237 4.470 -0.000 0.000 0.303 177 S C -1.040 173.837 174.600 0.461 0.000 1.091 177 S CA -0.462 57.989 58.200 0.418 0.000 1.057 177 S CB 1.211 64.730 63.200 0.532 0.000 1.031 177 S HN 0.824 nan 8.310 nan 0.000 0.485 178 T N 4.611 119.344 114.554 0.297 0.000 2.965 178 T HA 0.341 4.691 4.350 -0.000 0.000 0.306 178 T C -1.130 173.464 174.700 -0.178 0.000 0.991 178 T CA -0.400 61.741 62.100 0.068 0.000 1.001 178 T CB 0.924 69.822 68.868 0.049 0.000 0.984 178 T HN 0.477 nan 8.240 nan 0.000 0.446 179 L N 4.169 125.070 121.223 -0.537 0.000 2.255 179 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 179 L C -0.147 176.538 176.870 -0.309 0.000 1.046 179 L CA 0.307 54.748 54.840 -0.666 0.000 0.816 179 L CB 0.499 41.824 42.059 -1.223 0.000 1.197 179 L HN 0.556 nan 8.230 nan 0.000 0.427 180 T N 6.184 120.632 114.554 -0.177 0.000 2.829 180 T HA 0.742 5.092 4.350 -0.000 0.000 0.282 180 T C -0.445 174.231 174.700 -0.041 0.000 0.990 180 T CA -0.298 61.748 62.100 -0.091 0.000 1.028 180 T CB 1.125 69.957 68.868 -0.060 0.000 0.951 180 T HN 0.381 nan 8.240 nan 0.000 0.460 181 L N 1.148 122.375 121.223 0.006 0.000 2.301 181 L HA 0.747 5.087 4.340 -0.000 0.000 0.249 181 L C 0.304 177.211 176.870 0.061 0.000 1.069 181 L CA -1.140 53.743 54.840 0.072 0.000 0.865 181 L CB 0.964 43.139 42.059 0.193 0.000 1.467 181 L HN 0.657 nan 8.230 nan 0.000 0.419 182 S N -1.592 114.162 115.700 0.090 0.000 2.654 182 S HA 0.433 4.903 4.470 -0.000 0.000 0.283 182 S C 0.745 175.407 174.600 0.103 0.000 1.180 182 S CA -0.591 57.648 58.200 0.065 0.000 1.021 182 S CB 1.618 64.851 63.200 0.055 0.000 1.018 182 S HN 0.694 nan 8.310 nan 0.000 0.532 183 K N 0.962 121.397 120.400 0.058 0.000 2.015 183 K HA -0.229 4.091 4.320 -0.000 0.000 0.216 183 K C 2.206 178.894 176.600 0.148 0.000 1.052 183 K CA 1.789 58.118 56.287 0.070 0.000 0.937 183 K CB -0.959 31.558 32.500 0.028 0.000 0.719 183 K HN 0.787 nan 8.250 nan 0.000 0.446 184 A N 0.939 123.820 122.820 0.102 0.000 1.877 184 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 184 A C 1.872 179.514 177.584 0.098 0.000 1.186 184 A CA 2.182 54.273 52.037 0.089 0.000 0.620 184 A CB -0.788 18.243 19.000 0.050 0.000 0.822 184 A HN 0.609 nan 8.150 nan 0.000 0.443 185 D N -2.400 118.069 120.400 0.114 0.000 2.264 185 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 185 D C 1.554 177.981 176.300 0.212 0.000 0.966 185 D CA 1.046 55.118 54.000 0.121 0.000 0.864 185 D CB -0.202 40.675 40.800 0.129 0.000 0.933 185 D HN 0.562 nan 8.370 nan 0.000 0.499 186 Y N 1.105 121.491 120.300 0.144 0.000 2.184 186 Y HA 0.081 4.631 4.550 -0.000 0.000 0.290 186 Y C 0.698 176.740 175.900 0.237 0.000 1.129 186 Y CA 1.100 59.336 58.100 0.226 0.000 1.144 186 Y CB 0.069 38.593 38.460 0.106 0.000 0.995 186 Y HN -0.136 nan 8.280 nan 0.000 0.513 187 E N 1.158 121.498 120.200 0.233 0.000 2.515 187 E HA 0.057 4.407 4.350 -0.000 0.000 0.315 187 E C 0.327 176.924 176.600 -0.005 0.000 1.523 187 E CA 0.023 56.497 56.400 0.123 0.000 1.704 187 E CB -0.218 29.590 29.700 0.180 0.000 1.395 187 E HN 0.612 nan 8.360 nan 0.000 0.490 188 K N -1.796 118.531 120.400 -0.122 0.000 2.608 188 K HA 0.167 4.487 4.320 -0.000 0.000 0.214 188 K C -0.075 176.257 176.600 -0.446 0.000 1.469 188 K CA -0.322 55.798 56.287 -0.278 0.000 1.012 188 K CB 0.436 32.728 32.500 -0.346 0.000 1.211 188 K HN 0.072 nan 8.250 nan 0.000 0.627 189 H N -0.468 118.522 119.070 -0.133 0.000 2.869 189 H HA 0.477 5.033 4.556 -0.000 0.000 0.342 189 H C 0.094 175.261 175.328 -0.269 0.000 1.250 189 H CA -1.085 54.816 56.048 -0.245 0.000 1.217 189 H CB 2.342 31.868 29.762 -0.393 0.000 1.917 189 H HN -0.057 nan 8.280 nan 0.000 0.586 190 K N -0.028 120.234 120.400 -0.230 0.000 2.889 190 K HA 0.179 4.499 4.320 -0.000 0.000 0.209 190 K C -0.538 175.850 176.600 -0.354 0.000 1.651 190 K CA 0.319 56.499 56.287 -0.177 0.000 1.170 190 K CB 0.805 33.262 32.500 -0.073 0.000 1.981 190 K HN 0.274 nan 8.250 nan 0.000 0.522 191 V N 4.060 123.748 119.914 -0.377 0.000 2.390 191 V HA 0.062 4.182 4.120 -0.000 0.000 0.260 191 V C -0.825 174.923 176.094 -0.577 0.000 1.043 191 V CA 0.225 62.305 62.300 -0.367 0.000 1.047 191 V CB -0.903 30.788 31.823 -0.221 0.000 1.066 191 V HN 0.144 nan 8.190 nan 0.000 0.481 192 Y N 3.466 123.488 120.300 -0.463 0.000 2.353 192 Y HA 0.673 5.223 4.550 -0.000 0.000 0.340 192 Y C 0.448 176.246 175.900 -0.171 0.000 0.972 192 Y CA -0.241 57.636 58.100 -0.372 0.000 1.157 192 Y CB 1.566 39.630 38.460 -0.661 0.000 1.157 192 Y HN 0.677 nan 8.280 nan 0.000 0.495 193 A N 2.057 124.952 122.820 0.126 0.000 2.454 193 A HA 0.811 5.131 4.320 -0.000 0.000 0.302 193 A C -1.153 176.486 177.584 0.091 0.000 1.079 193 A CA -0.776 51.317 52.037 0.094 0.000 0.731 193 A CB 0.704 19.693 19.000 -0.018 0.000 1.299 193 A HN 0.904 nan 8.150 nan 0.000 0.413 194 c N 0.468 118.954 118.600 -0.190 0.000 2.364 194 c HA 0.780 5.350 4.570 -0.000 0.000 0.324 194 c C -0.333 173.516 174.090 -0.402 0.000 1.234 194 c CA -0.670 55.260 56.329 -0.665 0.000 1.417 194 c CB 0.292 42.152 42.510 -1.084 0.000 2.101 194 c HN 0.940 nan 8.230 nan 0.000 0.466 195 E N 2.700 122.687 120.200 -0.355 0.000 2.081 195 E HA 0.488 4.838 4.350 -0.000 0.000 0.281 195 E C -0.835 175.623 176.600 -0.236 0.000 0.986 195 E CA -0.276 55.985 56.400 -0.231 0.000 0.796 195 E CB 1.257 30.865 29.700 -0.154 0.000 1.085 195 E HN 0.723 nan 8.360 nan 0.000 0.398 196 V N 4.457 124.245 119.914 -0.211 0.000 2.432 196 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 196 V C 0.007 176.020 176.094 -0.135 0.000 1.043 196 V CA -0.252 61.930 62.300 -0.197 0.000 0.925 196 V CB 1.546 33.233 31.823 -0.227 0.000 0.985 196 V HN 0.692 nan 8.190 nan 0.000 0.466 197 T N 4.582 119.074 114.554 -0.104 0.000 2.840 197 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 197 T C -0.944 173.762 174.700 0.010 0.000 0.991 197 T CA -0.443 61.624 62.100 -0.054 0.000 0.964 197 T CB 1.058 69.894 68.868 -0.054 0.000 0.954 197 T HN 0.857 nan 8.240 nan 0.000 0.438 198 H N 0.713 119.720 119.070 -0.105 0.000 3.016 198 H HA 0.353 4.909 4.556 -0.000 0.000 0.362 198 H C 0.730 176.032 175.328 -0.042 0.000 1.233 198 H CA -0.609 55.388 56.048 -0.085 0.000 1.124 198 H CB 1.952 31.631 29.762 -0.139 0.000 1.850 198 H HN 0.506 nan 8.280 nan 0.000 0.549 199 Q N 1.723 121.090 119.800 -0.723 0.000 2.226 199 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 199 Q C 1.381 177.236 176.000 -0.242 0.000 0.975 199 Q CA 1.715 57.258 55.803 -0.433 0.000 0.866 199 Q CB -0.153 28.318 28.738 -0.444 0.000 0.915 199 Q HN 0.867 nan 8.270 nan 0.000 0.440 200 G N -0.487 108.215 108.800 -0.163 0.000 2.813 200 G HA2 0.056 4.016 3.960 -0.000 0.000 0.209 200 G HA3 0.056 4.016 3.960 -0.000 0.000 0.209 200 G C -0.034 174.928 174.900 0.104 0.000 1.150 200 G CA -0.111 45.077 45.100 0.147 0.000 0.785 200 G HN 0.114 nan 8.290 nan 0.000 0.535 201 L N 1.930 123.192 121.223 0.064 0.000 2.277 201 L HA 0.301 4.641 4.340 -0.000 0.000 0.284 201 L C 1.668 178.531 176.870 -0.012 0.000 1.028 201 L CA -0.416 54.437 54.840 0.022 0.000 0.835 201 L CB 1.384 43.452 42.059 0.014 0.000 1.215 201 L HN 0.147 nan 8.230 nan 0.000 0.425 202 S N 0.827 116.520 115.700 -0.012 0.000 2.370 202 S HA -0.031 4.439 4.470 -0.000 0.000 0.226 202 S C 0.788 175.373 174.600 -0.025 0.000 1.033 202 S CA 0.659 58.848 58.200 -0.018 0.000 1.011 202 S CB -0.104 63.088 63.200 -0.014 0.000 0.852 202 S HN 0.519 nan 8.310 nan 0.000 0.457 203 S N 2.504 118.187 115.700 -0.028 0.000 2.557 203 S HA 0.580 5.050 4.470 -0.000 0.000 0.291 203 S C -2.980 171.594 174.600 -0.043 0.000 1.116 203 S CA -1.246 56.933 58.200 -0.034 0.000 0.992 203 S CB 1.718 64.899 63.200 -0.033 0.000 1.028 203 S HN 0.126 nan 8.310 nan 0.000 0.484 204 P HA 0.081 nan 4.420 nan 0.000 0.260 204 P C -0.536 176.718 177.300 -0.076 0.000 1.185 204 P CA 0.053 63.115 63.100 -0.064 0.000 0.763 204 P CB 0.230 31.891 31.700 -0.064 0.000 0.776 205 V N 4.212 124.070 119.914 -0.092 0.000 3.214 205 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 205 V C 0.591 176.612 176.094 -0.122 0.000 1.078 205 V CA 0.241 62.478 62.300 -0.105 0.000 1.077 205 V CB 1.249 32.996 31.823 -0.126 0.000 1.121 205 V HN 0.570 nan 8.190 nan 0.000 0.468 206 T N 1.801 116.283 114.554 -0.120 0.000 3.097 206 T HA 0.460 4.810 4.350 -0.000 0.000 0.332 206 T C -1.055 173.581 174.700 -0.106 0.000 1.269 206 T CA -0.862 61.164 62.100 -0.122 0.000 1.076 206 T CB 1.747 70.555 68.868 -0.100 0.000 1.209 206 T HN 0.477 nan 8.240 nan 0.000 0.474 207 K N 1.910 122.248 120.400 -0.104 0.000 2.270 207 K HA 0.870 5.190 4.320 -0.000 0.000 0.255 207 K C -0.673 175.935 176.600 0.013 0.000 0.936 207 K CA -0.535 55.718 56.287 -0.057 0.000 0.809 207 K CB 1.632 34.084 32.500 -0.079 0.000 1.131 207 K HN 0.833 nan 8.250 nan 0.000 0.427 208 S N 1.193 116.928 115.700 0.059 0.000 2.596 208 S HA 0.824 5.294 4.470 -0.000 0.000 0.270 208 S C -1.231 173.482 174.600 0.189 0.000 1.155 208 S CA -1.037 57.217 58.200 0.090 0.000 0.827 208 S CB 0.837 64.033 63.200 -0.007 0.000 1.130 208 S HN 0.445 nan 8.310 nan 0.000 0.467 209 F N -0.703 119.325 119.950 0.130 0.000 2.588 209 F HA 0.793 5.320 4.527 -0.000 0.000 0.310 209 F C -1.321 174.571 175.800 0.153 0.000 1.082 209 F CA -1.143 56.931 58.000 0.123 0.000 0.929 209 F CB 0.862 39.940 39.000 0.129 0.000 1.254 209 F HN 0.450 nan 8.300 nan 0.000 0.455 210 N N 2.254 121.109 118.700 0.258 0.000 2.408 210 N HA 0.219 4.959 4.740 -0.000 0.000 0.257 210 N C -0.635 175.063 175.510 0.314 0.000 1.064 210 N CA -0.552 52.590 53.050 0.153 0.000 0.952 210 N CB 1.001 39.557 38.487 0.115 0.000 1.093 210 N HN 0.696 nan 8.380 nan 0.000 0.490 211 R N 1.783 122.440 120.500 0.261 0.000 2.486 211 R HA 0.173 4.513 4.340 -0.000 0.000 0.303 211 R C 0.665 177.129 176.300 0.274 0.000 0.958 211 R CA 1.115 57.453 56.100 0.397 0.000 1.077 211 R CB -0.408 30.081 30.300 0.316 0.000 0.921 211 R HN 0.846 nan 8.270 nan 0.000 0.406 212 G N 2.739 111.711 108.800 0.286 0.000 2.163 212 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.213 212 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.213 212 G C -0.307 174.682 174.900 0.149 0.000 0.991 212 G CA 0.201 45.411 45.100 0.183 0.000 0.653 212 G HN 0.630 nan 8.290 nan 0.000 0.518 213 E N 0.000 120.309 120.200 0.182 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.484 56.400 0.139 0.000 0.976 213 E CB 0.000 29.781 29.700 0.135 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440