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 3fzu_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDIR YYLNWYQQKP GKAPKLLIYV DATA SEQUENCE ASSLQSGVPS RFSGSGSGTE FTLTVSSLQP EDFATYYcLQ VYSTPRTFGQ 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 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 2.728 123.307 120.570 0.016 0.000 2.315 2 I HA 0.170 4.339 4.170 -0.001 0.000 0.291 2 I C 0.603 176.727 176.117 0.011 0.000 1.006 2 I CA -0.386 60.925 61.300 0.019 0.000 1.265 2 I CB 1.413 39.430 38.000 0.029 0.000 1.387 2 I HN 0.206 nan 8.210 nan 0.000 0.475 3 Q N 7.430 127.241 119.800 0.017 0.000 2.235 3 Q HA 0.603 4.942 4.340 -0.001 0.000 0.256 3 Q C -1.422 174.594 176.000 0.026 0.000 0.951 3 Q CA -0.884 54.933 55.803 0.023 0.000 0.890 3 Q CB 1.921 30.676 28.738 0.028 0.000 1.279 3 Q HN 0.460 nan 8.270 nan 0.000 0.444 4 M N 2.423 122.043 119.600 0.035 0.000 2.311 4 M HA 0.351 4.830 4.480 -0.001 0.000 0.325 4 M C -1.006 175.334 176.300 0.066 0.000 1.061 4 M CA -0.438 54.888 55.300 0.042 0.000 0.957 4 M CB 1.674 34.292 32.600 0.029 0.000 1.646 4 M HN 0.699 nan 8.290 nan 0.000 0.434 5 T N 3.073 117.671 114.554 0.074 0.000 2.772 5 T HA 0.409 4.759 4.350 -0.001 0.000 0.288 5 T C -0.286 174.482 174.700 0.113 0.000 0.994 5 T CA -0.392 61.759 62.100 0.085 0.000 0.951 5 T CB 1.227 70.139 68.868 0.073 0.000 0.933 5 T HN 0.572 nan 8.240 nan 0.000 0.447 6 Q N 2.136 122.012 119.800 0.127 0.000 2.274 6 Q HA 0.695 5.034 4.340 -0.001 0.000 0.260 6 Q C -1.035 175.049 176.000 0.139 0.000 0.974 6 Q CA -0.537 55.368 55.803 0.171 0.000 0.876 6 Q CB 1.332 30.184 28.738 0.191 0.000 1.297 6 Q HN 0.614 nan 8.270 nan 0.000 0.446 7 S N 3.326 119.115 115.700 0.149 0.000 2.533 7 S HA 0.580 5.050 4.470 -0.001 0.000 0.271 7 S C -2.726 171.923 174.600 0.081 0.000 1.143 7 S CA -1.265 56.994 58.200 0.099 0.000 0.891 7 S CB 1.458 64.710 63.200 0.088 0.000 1.105 7 S HN 0.545 nan 8.310 nan 0.000 0.468 8 P HA 0.248 nan 4.420 nan 0.000 0.275 8 P C 0.181 177.512 177.300 0.050 0.000 1.270 8 P CA -0.294 62.833 63.100 0.045 0.000 0.791 8 P CB 0.371 32.089 31.700 0.030 0.000 1.089 9 S N -1.993 113.733 115.700 0.043 0.000 2.458 9 S HA 0.085 4.555 4.470 -0.001 0.000 0.223 9 S C 0.942 175.560 174.600 0.030 0.000 1.019 9 S CA 0.402 58.624 58.200 0.037 0.000 0.937 9 S CB -0.066 63.156 63.200 0.037 0.000 0.788 9 S HN 0.488 nan 8.310 nan 0.000 0.511 10 S N 0.586 116.307 115.700 0.035 0.000 2.536 10 S HA 0.747 5.217 4.470 -0.001 0.000 0.271 10 S C -1.733 172.893 174.600 0.043 0.000 1.134 10 S CA -0.898 57.327 58.200 0.040 0.000 0.897 10 S CB 1.447 64.674 63.200 0.044 0.000 1.094 10 S HN 0.396 nan 8.310 nan 0.000 0.473 11 L N 0.829 122.083 121.223 0.052 0.000 2.582 11 L HA 0.942 5.282 4.340 -0.001 0.000 0.257 11 L C -0.837 176.080 176.870 0.079 0.000 0.974 11 L CA -0.576 54.295 54.840 0.052 0.000 0.851 11 L CB 1.631 43.706 42.059 0.027 0.000 1.424 11 L HN 0.485 nan 8.230 nan 0.000 0.412 12 S N 1.184 116.933 115.700 0.083 0.000 2.500 12 S HA 1.013 5.483 4.470 -0.001 0.000 0.301 12 S C -0.657 173.987 174.600 0.073 0.000 1.092 12 S CA 0.322 58.587 58.200 0.109 0.000 1.030 12 S CB 1.528 64.811 63.200 0.138 0.000 1.031 12 S HN 1.777 nan 8.310 nan 0.000 0.483 13 A N 2.774 125.634 122.820 0.068 0.000 2.594 13 A HA 0.862 5.181 4.320 -0.001 0.000 0.291 13 A C -0.543 177.052 177.584 0.018 0.000 1.105 13 A CA -0.749 51.305 52.037 0.027 0.000 0.694 13 A CB 1.512 20.513 19.000 0.002 0.000 1.291 13 A HN 0.784 nan 8.150 nan 0.000 0.410 14 S N -0.637 115.059 115.700 -0.007 0.000 2.664 14 S HA 0.569 5.038 4.470 -0.001 0.000 0.304 14 S C -0.092 174.488 174.600 -0.033 0.000 1.099 14 S CA -0.520 57.665 58.200 -0.026 0.000 1.003 14 S CB 1.568 64.750 63.200 -0.030 0.000 1.092 14 S HN 0.799 nan 8.310 nan 0.000 0.525 15 V N 2.131 122.020 119.914 -0.042 0.000 2.644 15 V HA 0.311 4.430 4.120 -0.001 0.000 0.305 15 V C 1.464 177.532 176.094 -0.044 0.000 1.053 15 V CA 1.607 63.883 62.300 -0.041 0.000 1.186 15 V CB -0.173 31.625 31.823 -0.042 0.000 0.895 15 V HN 1.300 nan 8.190 nan 0.000 0.490 16 G N 3.474 112.243 108.800 -0.051 0.000 2.175 16 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.244 16 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.244 16 G C -0.123 174.740 174.900 -0.061 0.000 0.982 16 G CA 0.071 45.138 45.100 -0.055 0.000 0.641 16 G HN 0.678 nan 8.290 nan 0.000 0.527 17 D N -0.424 119.938 120.400 -0.063 0.000 2.340 17 D HA 0.597 5.237 4.640 -0.001 0.000 0.251 17 D C 0.674 176.922 176.300 -0.087 0.000 1.080 17 D CA -0.480 53.482 54.000 -0.064 0.000 0.971 17 D CB 0.818 41.587 40.800 -0.050 0.000 1.137 17 D HN 0.327 nan 8.370 nan 0.000 0.475 18 R N 0.492 120.942 120.500 -0.082 0.000 2.254 18 R HA 0.518 4.858 4.340 -0.001 0.000 0.318 18 R C -1.426 174.811 176.300 -0.105 0.000 1.031 18 R CA -0.412 55.627 56.100 -0.102 0.000 0.905 18 R CB 0.510 30.759 30.300 -0.085 0.000 1.050 18 R HN 0.128 nan 8.270 nan 0.000 0.456 19 V N 3.782 123.610 119.914 -0.142 0.000 2.540 19 V HA 0.464 4.584 4.120 -0.001 0.000 0.302 19 V C -0.525 175.464 176.094 -0.175 0.000 1.035 19 V CA -0.652 61.559 62.300 -0.147 0.000 0.873 19 V CB 2.258 33.981 31.823 -0.168 0.000 0.992 19 V HN 0.859 nan 8.190 nan 0.000 0.428 20 T N 5.871 120.340 114.554 -0.142 0.000 2.841 20 T HA 0.650 5.000 4.350 -0.001 0.000 0.285 20 T C -0.504 174.115 174.700 -0.135 0.000 0.991 20 T CA -0.195 61.816 62.100 -0.148 0.000 0.966 20 T CB 1.102 69.912 68.868 -0.097 0.000 0.962 20 T HN 0.374 nan 8.240 nan 0.000 0.438 21 I N 2.299 122.752 120.570 -0.194 0.000 2.493 21 I HA 0.472 4.642 4.170 -0.001 0.000 0.298 21 I C 0.166 176.274 176.117 -0.014 0.000 0.998 21 I CA -0.662 60.565 61.300 -0.122 0.000 1.137 21 I CB 2.155 40.021 38.000 -0.224 0.000 1.310 21 I HN 0.470 nan 8.210 nan 0.000 0.445 22 T N 4.219 118.862 114.554 0.148 0.000 2.863 22 T HA 0.385 4.734 4.350 -0.001 0.000 0.285 22 T C -1.182 173.740 174.700 0.370 0.000 1.009 22 T CA -0.389 61.856 62.100 0.242 0.000 0.989 22 T CB 1.693 70.646 68.868 0.143 0.000 1.004 22 T HN 0.687 nan 8.240 nan 0.000 0.455 23 c N 3.809 122.677 118.600 0.447 0.000 2.626 23 c HA 0.807 5.376 4.570 -0.001 0.000 0.310 23 c C -0.854 173.391 174.090 0.258 0.000 1.191 23 c CA -0.697 55.829 56.329 0.329 0.000 1.517 23 c CB 0.750 43.422 42.510 0.270 0.000 2.102 23 c HN 1.001 nan 8.230 nan 0.000 0.479 24 R N 3.051 123.653 120.500 0.171 0.000 2.480 24 R HA 0.716 5.056 4.340 -0.001 0.000 0.306 24 R C -0.441 175.923 176.300 0.108 0.000 0.958 24 R CA -0.135 56.046 56.100 0.135 0.000 0.861 24 R CB 1.917 32.269 30.300 0.088 0.000 1.171 24 R HN 0.947 nan 8.270 nan 0.000 0.445 25 A N 1.055 123.945 122.820 0.116 0.000 2.295 25 A HA 0.284 4.604 4.320 -0.001 0.000 0.318 25 A C 0.724 178.328 177.584 0.033 0.000 1.134 25 A CA -0.512 51.566 52.037 0.068 0.000 0.827 25 A CB 1.038 20.087 19.000 0.081 0.000 1.136 25 A HN 0.850 nan 8.150 nan 0.000 0.493 26 S N 0.070 115.782 115.700 0.020 0.000 2.593 26 S HA 0.207 4.677 4.470 -0.001 0.000 0.217 26 S C 0.364 174.964 174.600 0.000 0.000 0.966 26 S CA 0.520 58.728 58.200 0.013 0.000 0.914 26 S CB -0.341 62.868 63.200 0.016 0.000 0.776 26 S HN 0.946 nan 8.310 nan 0.000 0.523 27 Q N 0.159 119.951 119.800 -0.013 0.000 2.633 27 Q HA 0.246 4.586 4.340 -0.001 0.000 0.289 27 Q C -2.431 173.523 176.000 -0.077 0.000 0.940 27 Q CA -0.766 55.017 55.803 -0.033 0.000 0.785 27 Q CB 1.000 29.729 28.738 -0.014 0.000 1.467 27 Q HN 0.121 nan 8.270 nan 0.000 0.401 28 D N 2.266 122.595 120.400 -0.119 0.000 2.317 28 D HA 0.223 4.863 4.640 -0.001 0.000 0.252 28 D C 0.485 176.540 176.300 -0.408 0.000 1.174 28 D CA -0.255 53.639 54.000 -0.178 0.000 0.866 28 D CB 0.713 41.431 40.800 -0.136 0.000 1.127 28 D HN 0.598 nan 8.370 nan 0.000 0.467 29 I N 0.333 120.678 120.570 -0.376 0.000 4.009 29 I HA 0.314 4.484 4.170 -0.001 0.000 0.331 29 I C 1.177 177.144 176.117 -0.250 0.000 1.462 29 I CA -0.823 60.060 61.300 -0.695 0.000 1.117 29 I CB 0.143 37.962 38.000 -0.302 0.000 1.091 29 I HN 0.295 nan 8.210 nan 0.000 0.410 30 R N 0.564 120.975 120.500 -0.149 0.000 3.934 30 R HA -0.319 4.021 4.340 -0.001 0.000 0.384 30 R C 0.320 176.588 176.300 -0.054 0.000 0.241 30 R CA 2.621 58.652 56.100 -0.115 0.000 1.241 30 R CB -1.378 29.001 30.300 0.132 0.000 0.999 30 R HN 0.402 nan 8.270 nan 0.000 0.562 31 Y N -1.096 119.270 120.300 0.110 0.000 2.467 31 Y HA 0.247 4.797 4.550 -0.001 0.000 0.250 31 Y C 0.207 176.031 175.900 -0.127 0.000 1.155 31 Y CA 0.034 58.139 58.100 0.008 0.000 1.249 31 Y CB 0.532 38.900 38.460 -0.152 0.000 1.146 31 Y HN 0.267 nan 8.280 nan 0.000 0.524 32 Y N 1.333 121.706 120.300 0.121 0.000 2.851 32 Y HA 0.307 4.856 4.550 -0.001 0.000 0.369 32 Y C -0.212 175.614 175.900 -0.123 0.000 1.226 32 Y CA -0.150 57.989 58.100 0.066 0.000 1.949 32 Y CB -0.249 38.322 38.460 0.183 0.000 2.059 32 Y HN -0.025 nan 8.280 nan 0.000 0.420 33 L N 1.547 122.656 121.223 -0.190 0.000 2.406 33 L HA 0.555 4.895 4.340 -0.001 0.000 0.272 33 L C -1.278 175.412 176.870 -0.300 0.000 0.980 33 L CA -0.620 53.975 54.840 -0.408 0.000 0.831 33 L CB 1.038 42.492 42.059 -1.009 0.000 1.253 33 L HN 0.160 nan 8.230 nan 0.000 0.406 34 N N 3.308 121.875 118.700 -0.221 0.000 2.492 34 N HA 0.461 5.201 4.740 -0.001 0.000 0.289 34 N C -1.635 173.694 175.510 -0.301 0.000 1.133 34 N CA -0.089 52.863 53.050 -0.162 0.000 0.961 34 N CB 1.135 39.595 38.487 -0.045 0.000 1.186 34 N HN 0.467 nan 8.380 nan 0.000 0.493 35 W N 0.655 121.876 121.300 -0.132 0.000 2.606 35 W HA 0.457 5.116 4.660 -0.001 0.000 0.332 35 W C -0.681 175.678 176.519 -0.267 0.000 1.052 35 W CA -0.528 56.796 57.345 -0.035 0.000 1.223 35 W CB 0.913 30.398 29.460 0.041 0.000 1.383 35 W HN 0.340 nan 8.180 nan 0.000 0.524 36 Y N 1.240 121.785 120.300 0.408 0.000 2.462 36 Y HA 0.300 4.850 4.550 -0.001 0.000 0.346 36 Y C -0.047 175.968 175.900 0.191 0.000 0.976 36 Y CA -1.259 56.989 58.100 0.246 0.000 1.044 36 Y CB 2.219 40.812 38.460 0.221 0.000 1.230 36 Y HN 0.291 nan 8.280 nan 0.000 0.455 37 Q N 3.103 122.982 119.800 0.131 0.000 2.293 37 Q HA 0.367 4.707 4.340 -0.001 0.000 0.261 37 Q C -1.414 174.532 176.000 -0.090 0.000 0.960 37 Q CA -0.816 54.881 55.803 -0.176 0.000 0.882 37 Q CB 1.696 30.270 28.738 -0.274 0.000 1.275 37 Q HN 0.781 nan 8.270 nan 0.000 0.445 38 Q N 3.479 123.182 119.800 -0.162 0.000 2.333 38 Q HA 0.361 4.700 4.340 -0.001 0.000 0.268 38 Q C -1.286 174.634 176.000 -0.134 0.000 1.007 38 Q CA -0.512 55.250 55.803 -0.068 0.000 0.810 38 Q CB 1.490 30.264 28.738 0.060 0.000 1.264 38 Q HN 0.519 nan 8.270 nan 0.000 0.452 39 K N 3.293 123.649 120.400 -0.073 0.000 2.132 39 K HA 0.500 4.820 4.320 -0.001 0.000 0.241 39 K C -2.470 174.131 176.600 0.002 0.000 1.000 39 K CA -1.989 54.274 56.287 -0.040 0.000 0.911 39 K CB 0.805 33.312 32.500 0.012 0.000 1.093 39 K HN 0.422 nan 8.250 nan 0.000 0.460 40 P HA 0.010 nan 4.420 nan 0.000 0.267 40 P C 0.164 177.496 177.300 0.053 0.000 1.205 40 P CA 0.655 63.804 63.100 0.083 0.000 0.765 40 P CB 0.468 32.277 31.700 0.182 0.000 0.828 41 G N 1.445 110.265 108.800 0.034 0.000 2.153 41 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.252 41 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.252 41 G C 0.079 174.982 174.900 0.006 0.000 0.994 41 G CA 0.257 45.369 45.100 0.019 0.000 0.698 41 G HN 0.563 nan 8.290 nan 0.000 0.521 42 K N -0.634 119.766 120.400 -0.000 0.000 2.482 42 K HA 0.775 5.095 4.320 -0.001 0.000 0.257 42 K C 0.257 176.842 176.600 -0.025 0.000 0.969 42 K CA -0.124 56.158 56.287 -0.008 0.000 0.842 42 K CB 1.857 34.358 32.500 0.002 0.000 1.359 42 K HN 0.613 nan 8.250 nan 0.000 0.441 43 A N 2.422 125.225 122.820 -0.029 0.000 2.340 43 A HA 0.501 4.820 4.320 -0.001 0.000 0.268 43 A C -2.327 175.238 177.584 -0.031 0.000 1.100 43 A CA -1.184 50.824 52.037 -0.048 0.000 0.803 43 A CB -0.303 18.670 19.000 -0.045 0.000 1.043 43 A HN 0.410 nan 8.150 nan 0.000 0.488 44 P HA 0.280 nan 4.420 nan 0.000 0.270 44 P C -0.622 176.748 177.300 0.116 0.000 1.223 44 P CA -0.089 63.021 63.100 0.016 0.000 0.785 44 P CB 0.383 32.025 31.700 -0.097 0.000 0.923 45 K N 1.379 121.921 120.400 0.237 0.000 2.535 45 K HA 0.358 4.678 4.320 -0.001 0.000 0.251 45 K C -1.290 175.431 176.600 0.202 0.000 0.942 45 K CA -1.028 55.377 56.287 0.196 0.000 0.798 45 K CB 1.409 33.949 32.500 0.066 0.000 1.267 45 K HN 0.317 nan 8.250 nan 0.000 0.434 46 L N 5.025 126.316 121.223 0.113 0.000 2.462 46 L HA 0.143 4.483 4.340 -0.001 0.000 0.272 46 L C 0.633 177.437 176.870 -0.110 0.000 1.166 46 L CA 0.661 55.394 54.840 -0.180 0.000 0.880 46 L CB 0.174 42.156 42.059 -0.129 0.000 1.142 46 L HN 0.757 nan 8.230 nan 0.000 0.473 47 L N 5.309 126.450 121.223 -0.137 0.000 2.262 47 L HA 0.274 4.614 4.340 -0.001 0.000 0.197 47 L C 0.132 177.011 176.870 0.014 0.000 1.073 47 L CA 0.234 55.017 54.840 -0.095 0.000 0.800 47 L CB 0.057 42.015 42.059 -0.168 0.000 0.987 47 L HN 0.452 nan 8.230 nan 0.000 0.470 48 I N -0.524 120.085 120.570 0.066 0.000 2.582 48 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 48 I C -1.262 174.931 176.117 0.126 0.000 1.066 48 I CA -0.641 60.727 61.300 0.115 0.000 1.053 48 I CB 2.018 40.142 38.000 0.206 0.000 1.241 48 I HN 0.009 nan 8.210 nan 0.000 0.421 49 Y N 2.939 123.238 120.300 -0.001 0.000 2.576 49 Y HA 0.550 5.099 4.550 -0.001 0.000 0.346 49 Y C 0.622 176.513 175.900 -0.014 0.000 1.018 49 Y CA -1.672 56.410 58.100 -0.030 0.000 1.050 49 Y CB 1.046 39.481 38.460 -0.041 0.000 1.280 49 Y HN 0.404 nan 8.280 nan 0.000 0.474 50 V N 0.179 120.105 119.914 0.021 0.000 5.257 50 V HA -0.235 3.885 4.120 -0.001 0.000 0.265 50 V C 0.923 176.982 176.094 -0.057 0.000 0.646 50 V CA 1.841 64.101 62.300 -0.066 0.000 0.650 50 V CB -2.489 29.259 31.823 -0.125 0.000 0.424 50 V HN 2.933 nan 8.190 nan 0.000 0.862 51 A N -0.319 122.510 122.820 0.015 0.000 4.284 51 A HA -0.235 4.084 4.320 -0.001 0.000 0.264 51 A C 1.958 179.640 177.584 0.164 0.000 0.856 51 A CA 2.902 55.044 52.037 0.174 0.000 1.165 51 A CB -2.354 16.882 19.000 0.393 0.000 1.059 51 A HN 2.674 nan 8.150 nan 0.000 0.803 52 S N -2.721 112.970 115.700 -0.014 0.000 2.700 52 S HA 0.440 4.909 4.470 -0.001 0.000 0.272 52 S C 0.191 174.699 174.600 -0.153 0.000 1.052 52 S CA 0.862 59.038 58.200 -0.040 0.000 1.317 52 S CB -0.104 63.078 63.200 -0.029 0.000 1.212 52 S HN 1.051 nan 8.310 nan 0.000 0.675 53 S N 2.848 118.337 115.700 -0.351 0.000 2.489 53 S HA 0.578 5.047 4.470 -0.001 0.000 0.277 53 S C -0.505 173.854 174.600 -0.402 0.000 1.230 53 S CA -0.509 57.383 58.200 -0.513 0.000 1.053 53 S CB 1.150 63.753 63.200 -0.994 0.000 0.955 53 S HN 0.486 nan 8.310 nan 0.000 0.488 54 L N 3.574 124.721 121.223 -0.126 0.000 2.349 54 L HA 0.395 4.735 4.340 -0.001 0.000 0.275 54 L C 0.135 177.105 176.870 0.168 0.000 1.115 54 L CA -0.139 54.717 54.840 0.026 0.000 0.820 54 L CB 1.025 43.107 42.059 0.039 0.000 1.135 54 L HN 0.632 nan 8.230 nan 0.000 0.445 55 Q N 2.528 122.453 119.800 0.207 0.000 2.354 55 Q HA 0.338 4.677 4.340 -0.001 0.000 0.244 55 Q C -0.370 175.693 176.000 0.106 0.000 0.969 55 Q CA 0.172 56.094 55.803 0.199 0.000 0.885 55 Q CB 1.117 29.924 28.738 0.114 0.000 1.241 55 Q HN 0.742 nan 8.270 nan 0.000 0.461 56 S N 1.683 117.430 115.700 0.079 0.000 2.562 56 S HA 0.677 5.147 4.470 -0.001 0.000 0.275 56 S C -0.011 174.611 174.600 0.036 0.000 1.281 56 S CA -0.229 58.002 58.200 0.053 0.000 1.045 56 S CB 0.796 64.022 63.200 0.042 0.000 0.962 56 S HN 0.766 nan 8.310 nan 0.000 0.503 57 G N 2.913 111.733 108.800 0.034 0.000 2.873 57 G HA2 0.545 4.504 3.960 -0.001 0.000 0.340 57 G HA3 0.545 4.504 3.960 -0.001 0.000 0.340 57 G C -0.931 173.997 174.900 0.048 0.000 1.171 57 G CA -0.460 44.665 45.100 0.042 0.000 1.113 57 G HN 0.738 nan 8.290 nan 0.000 0.471 58 V N 4.589 124.537 119.914 0.057 0.000 2.483 58 V HA 0.450 4.570 4.120 -0.001 0.000 0.295 58 V C -1.745 174.421 176.094 0.120 0.000 1.035 58 V CA -1.639 60.699 62.300 0.063 0.000 0.896 58 V CB 2.293 34.126 31.823 0.018 0.000 0.986 58 V HN 0.590 nan 8.190 nan 0.000 0.447 59 P HA 0.095 nan 4.420 nan 0.000 0.271 59 P C 0.608 178.026 177.300 0.196 0.000 1.216 59 P CA -0.079 63.127 63.100 0.177 0.000 0.776 59 P CB 0.852 32.669 31.700 0.195 0.000 0.881 60 S N 2.516 118.278 115.700 0.102 0.000 2.603 60 S HA -0.114 4.356 4.470 -0.001 0.000 0.229 60 S C 1.497 176.113 174.600 0.026 0.000 0.972 60 S CA -0.005 58.237 58.200 0.071 0.000 0.935 60 S CB -0.740 62.483 63.200 0.037 0.000 0.769 60 S HN 0.575 nan 8.310 nan 0.000 0.536 61 R N -0.104 120.385 120.500 -0.019 0.000 2.189 61 R HA 0.095 4.435 4.340 -0.001 0.000 0.223 61 R C -0.382 175.759 176.300 -0.264 0.000 1.092 61 R CA 0.436 56.439 56.100 -0.162 0.000 0.989 61 R CB -0.589 29.563 30.300 -0.246 0.000 0.876 61 R HN 0.434 nan 8.270 nan 0.000 0.457 62 F N 2.568 122.493 119.950 -0.042 0.000 2.421 62 F HA 0.219 4.746 4.527 -0.001 0.000 0.358 62 F C 0.410 176.170 175.800 -0.068 0.000 1.115 62 F CA -0.321 57.639 58.000 -0.067 0.000 1.160 62 F CB 1.282 40.262 39.000 -0.033 0.000 1.123 62 F HN 0.098 nan 8.300 nan 0.000 0.508 63 S N 1.679 117.406 115.700 0.045 0.000 2.671 63 S HA 0.987 5.457 4.470 -0.001 0.000 0.299 63 S C -0.441 174.143 174.600 -0.027 0.000 1.116 63 S CA -0.938 57.267 58.200 0.009 0.000 0.912 63 S CB 2.049 65.236 63.200 -0.022 0.000 1.130 63 S HN 0.830 nan 8.310 nan 0.000 0.501 64 G N -0.422 108.381 108.800 0.006 0.000 2.719 64 G HA2 0.639 4.599 3.960 -0.001 0.000 0.298 64 G HA3 0.639 4.599 3.960 -0.001 0.000 0.298 64 G C -1.143 173.826 174.900 0.115 0.000 1.411 64 G CA -0.400 44.732 45.100 0.053 0.000 0.991 64 G HN 1.082 nan 8.290 nan 0.000 0.509 65 S N 0.052 115.859 115.700 0.178 0.000 2.638 65 S HA 0.954 5.424 4.470 -0.001 0.000 0.274 65 S C 0.134 174.862 174.600 0.212 0.000 1.157 65 S CA 0.972 59.267 58.200 0.159 0.000 0.826 65 S CB 1.478 64.722 63.200 0.073 0.000 1.139 65 S HN 2.779 nan 8.310 nan 0.000 0.474 66 G N 0.753 109.619 108.800 0.110 0.000 2.592 66 G HA2 0.403 4.363 3.960 -0.001 0.000 0.684 66 G HA3 0.403 4.363 3.960 -0.001 0.000 0.684 66 G C -0.453 174.324 174.900 -0.205 0.000 1.291 66 G CA 0.204 45.251 45.100 -0.089 0.000 0.891 66 G HN 2.406 nan 8.290 nan 0.000 0.544 67 S N -1.649 113.644 115.700 -0.679 0.000 2.622 67 S HA 0.852 5.321 4.470 -0.001 0.000 0.275 67 S C 1.113 175.344 174.600 -0.614 0.000 1.112 67 S CA 0.699 58.522 58.200 -0.628 0.000 0.837 67 S CB 1.178 64.077 63.200 -0.503 0.000 1.082 67 S HN 3.204 nan 8.310 nan 0.000 0.456 68 G N 1.264 109.856 108.800 -0.347 0.000 5.356 68 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.309 68 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.309 68 G C 0.776 175.603 174.900 -0.122 0.000 1.451 68 G CA 1.321 46.290 45.100 -0.219 0.000 0.978 68 G HN 1.791 nan 8.290 nan 0.000 0.771 69 T N 0.784 115.206 114.554 -0.220 0.000 3.028 69 T HA 0.319 4.669 4.350 -0.001 0.000 0.262 69 T C -0.372 174.273 174.700 -0.091 0.000 0.916 69 T CA 0.853 62.907 62.100 -0.077 0.000 0.873 69 T CB 0.256 69.079 68.868 -0.074 0.000 1.232 69 T HN 0.430 nan 8.240 nan 0.000 0.529 70 E N 0.983 120.982 120.200 -0.336 0.000 2.218 70 E HA 0.467 4.817 4.350 -0.001 0.000 0.263 70 E C -1.625 174.681 176.600 -0.490 0.000 0.879 70 E CA -0.360 55.898 56.400 -0.238 0.000 0.762 70 E CB 1.783 31.388 29.700 -0.158 0.000 1.166 70 E HN 0.251 nan 8.360 nan 0.000 0.415 71 F N 0.407 120.433 119.950 0.127 0.000 2.551 71 F HA 0.389 4.916 4.527 -0.001 0.000 0.316 71 F C 0.528 176.537 175.800 0.349 0.000 1.089 71 F CA -0.755 57.384 58.000 0.232 0.000 0.915 71 F CB 2.418 41.559 39.000 0.234 0.000 1.186 71 F HN 0.097 nan 8.300 nan 0.000 0.456 72 T N 3.607 118.442 114.554 0.468 0.000 2.848 72 T HA 0.639 4.988 4.350 -0.001 0.000 0.285 72 T C -1.817 172.873 174.700 -0.017 0.000 0.995 72 T CA -0.529 61.700 62.100 0.216 0.000 0.970 72 T CB 0.963 69.877 68.868 0.076 0.000 0.976 72 T HN 0.538 nan 8.240 nan 0.000 0.441 73 L N 4.937 125.865 121.223 -0.491 0.000 2.313 73 L HA 0.795 5.135 4.340 -0.001 0.000 0.283 73 L C -0.521 176.088 176.870 -0.435 0.000 1.013 73 L CA 0.155 54.521 54.840 -0.790 0.000 0.816 73 L CB 1.871 42.901 42.059 -1.714 0.000 1.236 73 L HN 0.727 nan 8.230 nan 0.000 0.419 74 T N 4.161 118.548 114.554 -0.278 0.000 2.861 74 T HA 0.573 4.922 4.350 -0.001 0.000 0.287 74 T C -0.805 173.749 174.700 -0.244 0.000 1.003 74 T CA -0.508 61.458 62.100 -0.223 0.000 0.977 74 T CB 1.708 70.484 68.868 -0.153 0.000 0.996 74 T HN 0.322 nan 8.240 nan 0.000 0.448 75 V N 3.291 123.012 119.914 -0.322 0.000 2.350 75 V HA 0.228 4.347 4.120 -0.001 0.000 0.276 75 V C 1.532 177.447 176.094 -0.299 0.000 1.028 75 V CA -0.467 61.560 62.300 -0.455 0.000 0.860 75 V CB 0.965 32.443 31.823 -0.575 0.000 0.990 75 V HN 1.141 nan 8.190 nan 0.000 0.453 76 S N 2.829 118.377 115.700 -0.253 0.000 2.402 76 S HA -0.046 4.423 4.470 -0.001 0.000 0.229 76 S C 0.910 175.419 174.600 -0.152 0.000 1.021 76 S CA 0.683 58.783 58.200 -0.167 0.000 0.974 76 S CB -0.036 63.087 63.200 -0.128 0.000 0.800 76 S HN 1.145 nan 8.310 nan 0.000 0.484 77 S N 0.770 116.362 115.700 -0.181 0.000 2.609 77 S HA 0.483 4.953 4.470 -0.001 0.000 0.250 77 S C -0.880 173.631 174.600 -0.149 0.000 1.112 77 S CA -0.919 57.199 58.200 -0.137 0.000 1.102 77 S CB 0.670 63.812 63.200 -0.096 0.000 1.124 77 S HN 0.276 nan 8.310 nan 0.000 0.460 78 L N 3.752 124.893 121.223 -0.137 0.000 2.578 78 L HA 0.330 4.670 4.340 -0.001 0.000 0.279 78 L C 0.087 176.919 176.870 -0.064 0.000 1.227 78 L CA 1.447 56.218 54.840 -0.114 0.000 0.900 78 L CB 0.199 42.212 42.059 -0.076 0.000 1.144 78 L HN 0.751 nan 8.230 nan 0.000 0.496 79 Q N 5.927 125.707 119.800 -0.033 0.000 2.297 79 Q HA 0.423 4.762 4.340 -0.001 0.000 0.269 79 Q C -1.827 174.197 176.000 0.041 0.000 1.051 79 Q CA -1.947 53.857 55.803 0.001 0.000 0.869 79 Q CB 0.848 29.595 28.738 0.014 0.000 1.346 79 Q HN 0.358 nan 8.270 nan 0.000 0.457 80 P HA -0.166 nan 4.420 nan 0.000 0.218 80 P C 0.817 178.174 177.300 0.094 0.000 1.148 80 P CA 1.305 64.427 63.100 0.037 0.000 0.822 80 P CB 0.313 32.009 31.700 -0.006 0.000 0.784 81 E N -0.621 119.639 120.200 0.100 0.000 2.516 81 E HA -0.128 4.222 4.350 -0.001 0.000 0.199 81 E C 0.318 177.044 176.600 0.209 0.000 1.069 81 E CA 0.849 57.331 56.400 0.135 0.000 0.876 81 E CB -0.804 28.959 29.700 0.105 0.000 0.843 81 E HN 0.272 nan 8.360 nan 0.000 0.530 82 D N 0.713 121.258 120.400 0.241 0.000 2.340 82 D HA 0.004 4.643 4.640 -0.001 0.000 0.220 82 D C 0.127 176.640 176.300 0.354 0.000 1.039 82 D CA -0.160 54.047 54.000 0.345 0.000 0.866 82 D CB -0.514 40.473 40.800 0.310 0.000 0.913 82 D HN 0.162 nan 8.370 nan 0.000 0.523 83 F N 2.145 122.179 119.950 0.140 0.000 2.580 83 F HA 0.200 4.726 4.527 -0.001 0.000 0.398 83 F C 0.203 176.064 175.800 0.102 0.000 1.023 83 F CA -0.220 57.849 58.000 0.113 0.000 1.188 83 F CB 0.095 39.119 39.000 0.039 0.000 1.005 83 F HN -0.008 nan 8.300 nan 0.000 0.546 84 A N 3.805 126.321 122.820 -0.507 0.000 2.522 84 A HA 0.536 4.855 4.320 -0.001 0.000 0.291 84 A C -0.908 176.413 177.584 -0.438 0.000 1.039 84 A CA -0.775 50.942 52.037 -0.534 0.000 0.643 84 A CB 0.607 19.261 19.000 -0.577 0.000 1.310 84 A HN 0.553 nan 8.150 nan 0.000 0.436 85 T N 1.485 115.780 114.554 -0.432 0.000 2.767 85 T HA 0.609 4.959 4.350 -0.001 0.000 0.284 85 T C -1.154 173.260 174.700 -0.478 0.000 0.973 85 T CA 0.358 62.259 62.100 -0.333 0.000 0.996 85 T CB 0.064 68.758 68.868 -0.291 0.000 0.927 85 T HN 0.349 nan 8.240 nan 0.000 0.456 86 Y N 1.796 121.974 120.300 -0.203 0.000 2.387 86 Y HA 0.560 5.109 4.550 -0.001 0.000 0.330 86 Y C -0.407 175.411 175.900 -0.136 0.000 1.133 86 Y CA -0.951 57.134 58.100 -0.025 0.000 1.152 86 Y CB 1.204 39.699 38.460 0.058 0.000 1.215 86 Y HN 0.583 nan 8.280 nan 0.000 0.466 87 Y N 1.221 121.774 120.300 0.421 0.000 2.421 87 Y HA 0.466 5.015 4.550 -0.000 0.000 0.339 87 Y C -0.168 175.974 175.900 0.404 0.000 0.996 87 Y CA -1.354 56.962 58.100 0.360 0.000 1.046 87 Y CB 1.397 39.999 38.460 0.237 0.000 1.226 87 Y HN 0.784 nan 8.280 nan 0.000 0.445 88 c N 2.531 121.305 118.600 0.289 0.000 2.382 88 c HA 0.883 5.453 4.570 -0.001 0.000 0.363 88 c C -0.579 173.538 174.090 0.046 0.000 1.213 88 c CA -0.962 55.248 56.329 -0.197 0.000 2.363 88 c CB 0.669 42.666 42.510 -0.856 0.000 2.397 88 c HN 0.817 nan 8.230 nan 0.000 0.573 89 L N 2.007 123.171 121.223 -0.098 0.000 2.436 89 L HA 0.435 4.774 4.340 -0.001 0.000 0.268 89 L C -0.493 176.240 176.870 -0.228 0.000 0.974 89 L CA -0.118 54.614 54.840 -0.180 0.000 0.826 89 L CB 1.719 43.709 42.059 -0.114 0.000 1.291 89 L HN 0.922 nan 8.230 nan 0.000 0.406 90 Q N 4.577 124.233 119.800 -0.241 0.000 2.349 90 Q HA 0.303 4.643 4.340 -0.001 0.000 0.254 90 Q C -0.628 175.317 176.000 -0.093 0.000 0.980 90 Q CA -0.248 55.462 55.803 -0.155 0.000 0.924 90 Q CB 1.352 30.015 28.738 -0.125 0.000 1.209 90 Q HN 0.686 nan 8.270 nan 0.000 0.445 91 V N 3.028 122.946 119.914 0.006 0.000 2.993 91 V HA 0.205 4.325 4.120 -0.001 0.000 0.377 91 V C 0.540 176.681 176.094 0.077 0.000 1.318 91 V CA -0.297 62.030 62.300 0.046 0.000 1.312 91 V CB -0.916 30.968 31.823 0.101 0.000 1.342 91 V HN 0.696 nan 8.190 nan 0.000 0.544 92 Y N 1.089 121.326 120.300 -0.106 0.000 2.396 92 Y HA 0.509 5.058 4.550 -0.001 0.000 0.292 92 Y C 1.340 177.118 175.900 -0.202 0.000 1.128 92 Y CA 0.784 58.740 58.100 -0.240 0.000 1.194 92 Y CB 0.709 39.090 38.460 -0.132 0.000 1.124 92 Y HN 0.469 nan 8.280 nan 0.000 0.543 93 S N -0.423 115.236 115.700 -0.068 0.000 2.548 93 S HA 0.572 5.042 4.470 -0.001 0.000 0.286 93 S C -1.064 173.482 174.600 -0.090 0.000 1.098 93 S CA -0.548 57.582 58.200 -0.116 0.000 0.930 93 S CB 1.561 64.759 63.200 -0.004 0.000 1.070 93 S HN 0.103 nan 8.310 nan 0.000 0.480 94 T N 4.780 119.276 114.554 -0.096 0.000 2.794 94 T HA 0.543 4.892 4.350 -0.001 0.000 0.280 94 T C -2.584 172.080 174.700 -0.059 0.000 0.987 94 T CA -0.799 61.254 62.100 -0.080 0.000 0.993 94 T CB 1.070 69.891 68.868 -0.078 0.000 0.939 94 T HN 0.515 nan 8.240 nan 0.000 0.449 95 P HA 0.114 nan 4.420 nan 0.000 0.262 95 P C -0.055 177.195 177.300 -0.082 0.000 1.182 95 P CA -0.390 62.678 63.100 -0.052 0.000 0.761 95 P CB 0.467 32.148 31.700 -0.032 0.000 0.795 96 R N 1.826 122.255 120.500 -0.118 0.000 2.623 96 R HA 0.282 4.622 4.340 -0.001 0.000 0.271 96 R C 0.302 176.462 176.300 -0.234 0.000 1.043 96 R CA 0.287 56.254 56.100 -0.221 0.000 1.083 96 R CB -0.590 29.526 30.300 -0.307 0.000 0.974 96 R HN 0.532 nan 8.270 nan 0.000 0.436 97 T N -0.460 113.916 114.554 -0.297 0.000 2.928 97 T HA 0.612 4.962 4.350 -0.001 0.000 0.296 97 T C -0.361 174.184 174.700 -0.259 0.000 1.000 97 T CA -0.749 61.241 62.100 -0.184 0.000 0.989 97 T CB 0.745 69.578 68.868 -0.060 0.000 1.005 97 T HN 0.268 nan 8.240 nan 0.000 0.442 98 F N 1.217 121.155 119.950 -0.019 0.000 2.432 98 F HA 0.679 5.205 4.527 -0.001 0.000 0.329 98 F C 1.509 177.342 175.800 0.055 0.000 1.076 98 F CA -0.569 57.435 58.000 0.007 0.000 1.018 98 F CB 1.046 40.039 39.000 -0.012 0.000 1.201 98 F HN 0.959 nan 8.300 nan 0.000 0.489 99 G N 0.582 109.561 108.800 0.298 0.000 2.690 99 G HA2 0.130 4.090 3.960 -0.001 0.000 0.239 99 G HA3 0.130 4.090 3.960 -0.001 0.000 0.239 99 G C 0.147 175.228 174.900 0.301 0.000 1.233 99 G CA -0.434 44.815 45.100 0.248 0.000 0.847 99 G HN 0.746 nan 8.290 nan 0.000 0.588 100 Q N -0.123 119.800 119.800 0.205 0.000 2.472 100 Q HA 0.353 4.693 4.340 -0.001 0.000 0.208 100 Q C 1.227 177.316 176.000 0.147 0.000 0.958 100 Q CA 0.832 56.745 55.803 0.184 0.000 0.932 100 Q CB 0.183 28.992 28.738 0.118 0.000 1.007 100 Q HN 1.265 nan 8.270 nan 0.000 0.508 101 G N -0.589 108.245 108.800 0.056 0.000 2.650 101 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.686 101 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.686 101 G C -0.731 174.104 174.900 -0.108 0.000 1.205 101 G CA -0.676 44.264 45.100 -0.266 0.000 0.781 101 G HN -0.017 nan 8.290 nan 0.000 0.648 102 T N 1.919 116.403 114.554 -0.117 0.000 2.840 102 T HA 0.552 4.902 4.350 -0.001 0.000 0.287 102 T C 0.020 174.721 174.700 0.002 0.000 0.991 102 T CA -0.648 61.453 62.100 0.002 0.000 0.964 102 T CB 1.632 70.546 68.868 0.078 0.000 0.954 102 T HN 0.607 nan 8.240 nan 0.000 0.438 103 K N 2.373 122.769 120.400 -0.006 0.000 2.253 103 K HA 0.545 4.865 4.320 -0.001 0.000 0.277 103 K C -0.785 175.835 176.600 0.033 0.000 1.053 103 K CA -0.498 55.777 56.287 -0.020 0.000 0.892 103 K CB 1.075 33.564 32.500 -0.018 0.000 1.102 103 K HN 0.310 nan 8.250 nan 0.000 0.469 104 V N 4.174 124.115 119.914 0.044 0.000 2.311 104 V HA 0.164 4.283 4.120 -0.001 0.000 0.275 104 V C 0.011 176.184 176.094 0.132 0.000 1.022 104 V CA -0.570 61.787 62.300 0.095 0.000 0.830 104 V CB 1.036 32.949 31.823 0.151 0.000 1.012 104 V HN 0.716 nan 8.190 nan 0.000 0.452 105 E N 4.487 124.824 120.200 0.230 0.000 2.222 105 E HA 0.533 4.883 4.350 -0.001 0.000 0.272 105 E C -1.179 175.603 176.600 0.302 0.000 0.982 105 E CA -0.746 55.898 56.400 0.406 0.000 0.842 105 E CB 1.952 31.881 29.700 0.382 0.000 1.144 105 E HN 0.559 nan 8.360 nan 0.000 0.397 106 I N 3.489 124.237 120.570 0.296 0.000 2.339 106 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 106 I C 0.326 176.487 176.117 0.073 0.000 0.994 106 I CA -0.447 60.936 61.300 0.139 0.000 1.191 106 I CB 1.316 39.363 38.000 0.079 0.000 1.343 106 I HN 0.223 nan 8.210 nan 0.000 0.458 107 K N 7.713 128.130 120.400 0.027 0.000 2.234 107 K HA 0.506 4.826 4.320 -0.001 0.000 0.282 107 K C -0.373 176.058 176.600 -0.282 0.000 1.039 107 K CA -0.404 55.836 56.287 -0.078 0.000 0.928 107 K CB 0.891 33.424 32.500 0.056 0.000 1.039 107 K HN 0.689 nan 8.250 nan 0.000 0.470 108 R N 0.239 120.359 120.500 -0.632 0.000 2.962 108 R HA 0.376 4.716 4.340 -0.001 0.000 0.256 108 R C -0.864 175.219 176.300 -0.362 0.000 1.199 108 R CA -1.004 54.827 56.100 -0.447 0.000 1.012 108 R CB 0.262 30.282 30.300 -0.465 0.000 1.289 108 R HN 0.540 nan 8.270 nan 0.000 0.462 109 T N -0.944 113.509 114.554 -0.169 0.000 2.899 109 T HA 0.313 4.663 4.350 -0.001 0.000 0.295 109 T C 0.607 175.352 174.700 0.075 0.000 1.033 109 T CA -0.819 61.265 62.100 -0.027 0.000 1.084 109 T CB 1.075 69.939 68.868 -0.007 0.000 0.979 109 T HN 0.319 nan 8.240 nan 0.000 0.532 110 V N 1.866 121.879 119.914 0.164 0.000 2.644 110 V HA 0.386 4.506 4.120 -0.001 0.000 0.305 110 V C 0.777 177.005 176.094 0.225 0.000 1.053 110 V CA 0.349 62.797 62.300 0.247 0.000 1.186 110 V CB -0.520 31.395 31.823 0.153 0.000 0.895 110 V HN 1.244 nan 8.190 nan 0.000 0.490 111 A N 4.737 127.749 122.820 0.319 0.000 2.375 111 A HA 0.825 5.145 4.320 -0.001 0.000 0.295 111 A C -0.020 177.753 177.584 0.314 0.000 1.066 111 A CA -0.166 52.025 52.037 0.257 0.000 0.722 111 A CB 1.290 20.430 19.000 0.233 0.000 1.206 111 A HN 1.348 nan 8.150 nan 0.000 0.435 112 A N 4.286 127.236 122.820 0.216 0.000 2.371 112 A HA 0.725 5.045 4.320 -0.001 0.000 0.257 112 A C -2.177 175.452 177.584 0.076 0.000 1.089 112 A CA -1.190 50.945 52.037 0.163 0.000 0.794 112 A CB -0.256 18.812 19.000 0.113 0.000 1.029 112 A HN 0.610 nan 8.150 nan 0.000 0.488 113 P HA 0.255 nan 4.420 nan 0.000 0.276 113 P C -0.448 176.857 177.300 0.010 0.000 1.252 113 P CA -0.314 62.778 63.100 -0.014 0.000 0.802 113 P CB 0.898 32.432 31.700 -0.276 0.000 1.035 114 S N -0.231 115.525 115.700 0.094 0.000 2.586 114 S HA 0.395 4.865 4.470 -0.001 0.000 0.274 114 S C 0.018 174.655 174.600 0.062 0.000 1.281 114 S CA -0.524 57.703 58.200 0.045 0.000 1.035 114 S CB 0.596 63.919 63.200 0.205 0.000 0.962 114 S HN 0.225 nan 8.310 nan 0.000 0.512 115 V N 3.545 123.377 119.914 -0.136 0.000 2.588 115 V HA 0.612 4.732 4.120 -0.001 0.000 0.304 115 V C -1.327 174.675 176.094 -0.154 0.000 1.042 115 V CA -0.649 61.638 62.300 -0.022 0.000 0.877 115 V CB 1.046 32.818 31.823 -0.084 0.000 0.996 115 V HN 0.747 nan 8.190 nan 0.000 0.425 116 F N 4.158 124.057 119.950 -0.084 0.000 2.565 116 F HA 0.676 5.202 4.527 -0.001 0.000 0.313 116 F C -0.302 175.357 175.800 -0.236 0.000 1.091 116 F CA -1.185 56.700 58.000 -0.191 0.000 0.915 116 F CB 1.863 40.701 39.000 -0.271 0.000 1.208 116 F HN 0.322 nan 8.300 nan 0.000 0.453 117 I N 2.752 123.252 120.570 -0.116 0.000 2.406 117 I HA 0.539 4.709 4.170 -0.001 0.000 0.290 117 I C -1.701 174.220 176.117 -0.327 0.000 0.999 117 I CA -0.595 60.680 61.300 -0.042 0.000 1.124 117 I CB 0.933 39.051 38.000 0.198 0.000 1.289 117 I HN 0.454 nan 8.210 nan 0.000 0.441 118 F N 9.022 129.020 119.950 0.080 0.000 2.402 118 F HA 0.525 5.052 4.527 -0.000 0.000 0.355 118 F C -2.100 173.607 175.800 -0.155 0.000 1.123 118 F CA -2.022 55.941 58.000 -0.061 0.000 1.021 118 F CB 1.216 40.201 39.000 -0.024 0.000 1.160 118 F HN 0.285 nan 8.300 nan 0.000 0.451 119 P HA 0.312 nan 4.420 nan 0.000 0.278 119 P C -2.721 174.463 177.300 -0.194 0.000 1.258 119 P CA -1.931 60.904 63.100 -0.442 0.000 0.811 119 P CB 0.624 31.656 31.700 -1.112 0.000 1.063 120 P HA 0.050 nan 4.420 nan 0.000 0.270 120 P C 0.363 177.568 177.300 -0.159 0.000 1.223 120 P CA 0.127 63.087 63.100 -0.235 0.000 0.785 120 P CB 0.143 31.552 31.700 -0.484 0.000 0.923 121 S N -0.325 115.297 115.700 -0.131 0.000 2.671 121 S HA 0.713 5.183 4.470 -0.001 0.000 0.272 121 S C 0.560 175.103 174.600 -0.095 0.000 1.174 121 S CA 0.457 58.605 58.200 -0.088 0.000 1.004 121 S CB 0.661 63.816 63.200 -0.075 0.000 1.077 121 S HN 0.594 nan 8.310 nan 0.000 0.553 122 D N -1.993 118.372 120.400 -0.058 0.000 2.085 122 D HA 0.464 5.104 4.640 -0.001 0.000 0.083 122 D C 0.544 176.831 176.300 -0.021 0.000 1.492 122 D CA 1.203 55.182 54.000 -0.035 0.000 1.029 122 D CB -1.602 39.174 40.800 -0.039 0.000 2.898 122 D HN 1.796 nan 8.370 nan 0.000 0.207 123 E N -0.816 119.369 120.200 -0.024 0.000 7.414 123 E HA -0.213 4.137 4.350 -0.001 0.000 0.232 123 E C 1.182 177.753 176.600 -0.048 0.000 1.440 123 E CA 2.022 58.401 56.400 -0.035 0.000 2.488 123 E CB -2.108 27.569 29.700 -0.039 0.000 1.608 123 E HN 1.811 nan 8.360 nan 0.000 0.478 124 Q N -0.782 118.984 119.800 -0.057 0.000 2.593 124 Q HA -0.401 3.939 4.340 -0.001 0.000 0.238 124 Q C 2.316 178.274 176.000 -0.070 0.000 1.101 124 Q CA 3.848 59.610 55.803 -0.069 0.000 1.014 124 Q CB -0.839 27.843 28.738 -0.094 0.000 0.951 124 Q HN 1.207 nan 8.270 nan 0.000 0.568 125 L N 0.182 121.348 121.223 -0.096 0.000 2.143 125 L HA -0.347 3.993 4.340 -0.001 0.000 0.231 125 L C 2.427 179.275 176.870 -0.036 0.000 1.106 125 L CA 2.824 57.616 54.840 -0.080 0.000 0.827 125 L CB -0.913 41.105 42.059 -0.069 0.000 0.915 125 L HN 0.607 nan 8.230 nan 0.000 0.448 126 K N -0.484 119.900 120.400 -0.027 0.000 2.795 126 K HA -0.004 4.315 4.320 -0.001 0.000 0.223 126 K C 1.115 177.705 176.600 -0.017 0.000 0.965 126 K CA 1.125 57.403 56.287 -0.014 0.000 1.092 126 K CB -0.930 31.562 32.500 -0.012 0.000 0.900 126 K HN 0.711 nan 8.250 nan 0.000 0.483 127 S N -4.468 111.218 115.700 -0.024 0.000 2.760 127 S HA 0.411 4.880 4.470 -0.001 0.000 0.263 127 S C 1.441 176.028 174.600 -0.022 0.000 1.007 127 S CA 0.928 59.114 58.200 -0.023 0.000 1.358 127 S CB -0.007 63.175 63.200 -0.029 0.000 1.228 127 S HN 1.541 nan 8.310 nan 0.000 0.684 128 G N 1.176 109.964 108.800 -0.021 0.000 2.307 128 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.210 128 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.210 128 G C 0.204 175.091 174.900 -0.022 0.000 1.005 128 G CA 0.399 45.490 45.100 -0.015 0.000 0.634 128 G HN 1.652 nan 8.290 nan 0.000 0.496 129 T N -1.636 112.890 114.554 -0.046 0.000 2.893 129 T HA 0.921 5.271 4.350 -0.001 0.000 0.291 129 T C -0.486 174.140 174.700 -0.123 0.000 1.028 129 T CA 0.479 62.540 62.100 -0.064 0.000 0.995 129 T CB 2.369 71.204 68.868 -0.054 0.000 1.051 129 T HN 1.898 nan 8.240 nan 0.000 0.470 130 A N 1.671 124.388 122.820 -0.172 0.000 2.393 130 A HA 0.780 5.100 4.320 -0.001 0.000 0.306 130 A C -0.406 177.025 177.584 -0.256 0.000 1.050 130 A CA -0.894 50.958 52.037 -0.307 0.000 0.724 130 A CB 1.714 20.333 19.000 -0.634 0.000 1.248 130 A HN 0.853 nan 8.150 nan 0.000 0.424 131 S N 0.965 116.526 115.700 -0.232 0.000 2.596 131 S HA 0.527 4.997 4.470 -0.001 0.000 0.318 131 S C -0.367 174.146 174.600 -0.146 0.000 1.097 131 S CA -0.517 57.584 58.200 -0.165 0.000 1.080 131 S CB 1.270 64.408 63.200 -0.104 0.000 0.991 131 S HN 0.716 nan 8.310 nan 0.000 0.471 132 V N 3.300 123.121 119.914 -0.155 0.000 2.465 132 V HA 0.530 4.650 4.120 -0.001 0.000 0.279 132 V C 0.037 176.197 176.094 0.111 0.000 1.045 132 V CA -0.666 61.617 62.300 -0.029 0.000 0.938 132 V CB 1.130 32.923 31.823 -0.050 0.000 0.986 132 V HN 0.614 nan 8.190 nan 0.000 0.467 133 V N 3.541 123.630 119.914 0.292 0.000 2.628 133 V HA 0.479 4.598 4.120 -0.001 0.000 0.306 133 V C -0.304 176.110 176.094 0.534 0.000 1.045 133 V CA -0.468 62.068 62.300 0.392 0.000 0.905 133 V CB 1.958 33.946 31.823 0.274 0.000 0.997 133 V HN 1.063 nan 8.190 nan 0.000 0.436 134 c N 6.755 125.650 118.600 0.491 0.000 2.346 134 c HA 0.731 5.301 4.570 -0.001 0.000 0.326 134 c C -0.859 173.372 174.090 0.234 0.000 1.224 134 c CA -0.627 55.891 56.329 0.314 0.000 1.408 134 c CB 0.253 42.824 42.510 0.101 0.000 2.089 134 c HN 0.814 nan 8.230 nan 0.000 0.456 135 L N 7.213 128.581 121.223 0.242 0.000 2.280 135 L HA 0.729 5.069 4.340 -0.001 0.000 0.287 135 L C -1.128 175.874 176.870 0.220 0.000 1.023 135 L CA -0.164 54.813 54.840 0.227 0.000 0.819 135 L CB 1.108 43.306 42.059 0.230 0.000 1.212 135 L HN 0.580 nan 8.230 nan 0.000 0.420 136 L N 5.675 127.006 121.223 0.179 0.000 2.262 136 L HA 0.507 4.846 4.340 -0.001 0.000 0.288 136 L C -0.080 177.001 176.870 0.351 0.000 1.035 136 L CA 0.092 55.026 54.840 0.157 0.000 0.820 136 L CB 0.762 42.760 42.059 -0.102 0.000 1.204 136 L HN 0.611 nan 8.230 nan 0.000 0.424 137 N N 2.963 121.867 118.700 0.340 0.000 2.399 137 N HA 0.307 5.047 4.740 -0.001 0.000 0.295 137 N C -0.556 175.147 175.510 0.321 0.000 1.048 137 N CA -0.462 52.768 53.050 0.300 0.000 0.886 137 N CB 0.893 39.527 38.487 0.245 0.000 1.185 137 N HN 0.547 nan 8.380 nan 0.000 0.487 138 N N 1.249 120.071 118.700 0.203 0.000 2.641 138 N HA -0.233 4.507 4.740 -0.001 0.000 0.267 138 N C -1.303 174.331 175.510 0.207 0.000 1.087 138 N CA 0.471 53.589 53.050 0.113 0.000 0.731 138 N CB -1.377 37.165 38.487 0.092 0.000 0.886 138 N HN 0.415 nan 8.380 nan 0.000 0.547 139 F N -1.175 118.826 119.950 0.086 0.000 2.611 139 F HA 0.837 5.364 4.527 -0.000 0.000 0.324 139 F C -0.687 175.280 175.800 0.278 0.000 1.061 139 F CA -1.365 56.691 58.000 0.093 0.000 0.954 139 F CB 1.327 40.247 39.000 -0.135 0.000 1.301 139 F HN 0.025 nan 8.300 nan 0.000 0.482 140 Y N 2.287 122.844 120.300 0.429 0.000 2.442 140 Y HA 0.521 5.070 4.550 -0.001 0.000 0.330 140 Y C -2.915 173.233 175.900 0.413 0.000 1.100 140 Y CA -2.071 56.255 58.100 0.377 0.000 1.034 140 Y CB 2.549 41.133 38.460 0.206 0.000 1.285 140 Y HN 0.525 nan 8.280 nan 0.000 0.440 141 P HA 0.246 nan 4.420 nan 0.000 0.289 141 P C 0.060 177.306 177.300 -0.089 0.000 1.299 141 P CA -0.173 62.515 63.100 -0.686 0.000 0.766 141 P CB 1.207 32.605 31.700 -0.503 0.000 1.226 142 R N -0.792 119.487 120.500 -0.368 0.000 2.189 142 R HA -0.041 4.299 4.340 -0.001 0.000 0.218 142 R C 0.077 176.356 176.300 -0.035 0.000 1.074 142 R CA 0.824 56.665 56.100 -0.431 0.000 0.991 142 R CB -0.063 29.747 30.300 -0.817 0.000 0.883 142 R HN 0.526 nan 8.270 nan 0.000 0.457 143 E N -0.186 120.006 120.200 -0.013 0.000 2.338 143 E HA 0.401 4.751 4.350 -0.001 0.000 0.272 143 E C -1.006 175.665 176.600 0.118 0.000 1.029 143 E CA 0.075 56.486 56.400 0.017 0.000 0.872 143 E CB 1.678 31.360 29.700 -0.031 0.000 1.015 143 E HN 0.279 nan 8.360 nan 0.000 0.417 144 A N 2.751 125.601 122.820 0.050 0.000 2.594 144 A HA 0.544 4.864 4.320 -0.001 0.000 0.296 144 A C -1.363 176.193 177.584 -0.047 0.000 1.061 144 A CA -0.879 51.153 52.037 -0.008 0.000 0.689 144 A CB 1.311 20.181 19.000 -0.217 0.000 1.280 144 A HN 0.446 nan 8.150 nan 0.000 0.406 145 K N 1.501 121.862 120.400 -0.066 0.000 2.358 145 K HA 0.677 4.997 4.320 -0.001 0.000 0.260 145 K C -1.733 174.798 176.600 -0.115 0.000 0.956 145 K CA -0.415 55.831 56.287 -0.069 0.000 0.834 145 K CB 1.690 34.160 32.500 -0.050 0.000 1.102 145 K HN 0.471 nan 8.250 nan 0.000 0.431 146 V N 5.143 124.983 119.914 -0.122 0.000 2.349 146 V HA 0.263 4.383 4.120 -0.001 0.000 0.284 146 V C -0.893 175.078 176.094 -0.205 0.000 1.014 146 V CA -0.683 61.495 62.300 -0.204 0.000 0.826 146 V CB 1.379 33.089 31.823 -0.189 0.000 1.009 146 V HN 0.821 nan 8.190 nan 0.000 0.431 147 Q N 3.097 122.761 119.800 -0.226 0.000 2.312 147 Q HA 0.481 4.821 4.340 -0.001 0.000 0.263 147 Q C -1.387 174.509 176.000 -0.173 0.000 0.995 147 Q CA -0.376 55.350 55.803 -0.129 0.000 0.853 147 Q CB 2.659 31.366 28.738 -0.052 0.000 1.300 147 Q HN 0.706 nan 8.270 nan 0.000 0.448 148 W N 2.006 123.323 121.300 0.028 0.000 2.390 148 W HA 0.413 5.073 4.660 -0.001 0.000 0.312 148 W C -0.105 176.418 176.519 0.006 0.000 1.123 148 W CA -0.482 56.888 57.345 0.042 0.000 1.202 148 W CB 1.217 30.720 29.460 0.072 0.000 1.251 148 W HN 0.245 nan 8.180 nan 0.000 0.511 149 K N 3.226 123.790 120.400 0.273 0.000 2.575 149 K HA 0.290 4.610 4.320 -0.001 0.000 0.236 149 K C -0.986 175.614 176.600 -0.001 0.000 0.976 149 K CA -0.578 55.763 56.287 0.089 0.000 0.985 149 K CB 1.086 33.599 32.500 0.022 0.000 1.198 149 K HN 0.228 nan 8.250 nan 0.000 0.464 150 V N 0.695 120.546 119.914 -0.105 0.000 2.439 150 V HA 0.224 4.343 4.120 -0.001 0.000 0.271 150 V C 0.435 176.319 176.094 -0.350 0.000 1.040 150 V CA 0.084 62.164 62.300 -0.366 0.000 1.002 150 V CB -0.117 31.427 31.823 -0.466 0.000 1.000 150 V HN 0.991 nan 8.190 nan 0.000 0.477 151 D N 3.441 123.643 120.400 -0.330 0.000 3.617 151 D HA -0.205 4.435 4.640 -0.001 0.000 0.226 151 D C 0.441 176.636 176.300 -0.176 0.000 1.125 151 D CA 0.608 54.468 54.000 -0.234 0.000 1.083 151 D CB -1.730 38.915 40.800 -0.258 0.000 0.833 151 D HN 1.006 nan 8.370 nan 0.000 0.399 152 N N -1.323 117.305 118.700 -0.121 0.000 2.693 152 N HA 0.050 4.790 4.740 -0.001 0.000 0.269 152 N C 0.502 175.958 175.510 -0.090 0.000 1.023 152 N CA 1.278 54.276 53.050 -0.088 0.000 0.882 152 N CB -0.821 37.629 38.487 -0.063 0.000 0.981 152 N HN 1.533 nan 8.380 nan 0.000 0.603 153 A N 0.246 122.991 122.820 -0.124 0.000 2.260 153 A HA 0.453 4.773 4.320 -0.001 0.000 0.312 153 A C 0.102 177.652 177.584 -0.057 0.000 1.321 153 A CA -0.749 51.223 52.037 -0.108 0.000 0.928 153 A CB 0.296 19.193 19.000 -0.171 0.000 1.158 153 A HN 0.388 nan 8.150 nan 0.000 0.542 154 L N 3.288 124.496 121.223 -0.025 0.000 2.369 154 L HA 0.250 4.589 4.340 -0.001 0.000 0.279 154 L C 0.109 177.000 176.870 0.034 0.000 1.108 154 L CA 0.255 55.103 54.840 0.013 0.000 0.852 154 L CB 0.504 42.567 42.059 0.006 0.000 1.169 154 L HN 0.675 nan 8.230 nan 0.000 0.452 155 Q N 3.463 123.315 119.800 0.087 0.000 2.260 155 Q HA 0.560 4.900 4.340 -0.001 0.000 0.238 155 Q C -0.639 175.421 176.000 0.100 0.000 0.948 155 Q CA -0.405 55.455 55.803 0.096 0.000 0.895 155 Q CB 1.645 30.473 28.738 0.149 0.000 1.218 155 Q HN 0.790 nan 8.270 nan 0.000 0.470 156 S N -1.441 114.305 115.700 0.076 0.000 2.607 156 S HA 0.606 5.076 4.470 -0.001 0.000 0.273 156 S C 0.303 174.939 174.600 0.061 0.000 1.148 156 S CA -0.161 58.082 58.200 0.071 0.000 0.833 156 S CB 1.807 65.035 63.200 0.047 0.000 1.130 156 S HN 0.856 nan 8.310 nan 0.000 0.470 157 G N 1.715 110.550 108.800 0.059 0.000 2.205 157 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.269 157 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.269 157 G C -0.160 174.765 174.900 0.042 0.000 0.977 157 G CA 0.686 45.814 45.100 0.046 0.000 0.652 157 G HN 0.967 nan 8.290 nan 0.000 0.539 158 N N -0.672 118.055 118.700 0.046 0.000 2.672 158 N HA 0.481 5.221 4.740 -0.001 0.000 0.295 158 N C -0.405 175.110 175.510 0.008 0.000 1.924 158 N CA 0.307 53.369 53.050 0.020 0.000 0.851 158 N CB 0.340 38.829 38.487 0.003 0.000 1.281 158 N HN 1.104 nan 8.380 nan 0.000 0.494 159 S N -0.826 114.907 115.700 0.055 0.000 2.578 159 S HA 0.394 4.863 4.470 -0.001 0.000 0.285 159 S C -1.454 173.217 174.600 0.118 0.000 1.126 159 S CA -0.929 57.326 58.200 0.092 0.000 0.878 159 S CB 1.975 65.297 63.200 0.203 0.000 1.091 159 S HN 0.127 nan 8.310 nan 0.000 0.450 160 Q N 1.278 121.147 119.800 0.115 0.000 2.306 160 Q HA 0.637 4.977 4.340 -0.001 0.000 0.269 160 Q C -0.901 175.178 176.000 0.131 0.000 1.053 160 Q CA -0.797 55.067 55.803 0.103 0.000 0.879 160 Q CB 1.908 30.689 28.738 0.073 0.000 1.344 160 Q HN 0.835 nan 8.270 nan 0.000 0.464 161 E N 0.285 120.550 120.200 0.108 0.000 2.272 161 E HA 0.429 4.779 4.350 -0.001 0.000 0.269 161 E C -1.534 175.121 176.600 0.091 0.000 0.877 161 E CA -0.301 56.166 56.400 0.111 0.000 0.755 161 E CB 2.343 32.102 29.700 0.099 0.000 1.192 161 E HN 0.377 nan 8.360 nan 0.000 0.422 162 S N 2.166 117.924 115.700 0.097 0.000 2.532 162 S HA 0.534 5.003 4.470 -0.001 0.000 0.299 162 S C -1.402 173.258 174.600 0.100 0.000 1.105 162 S CA -0.644 57.607 58.200 0.085 0.000 1.018 162 S CB 1.490 64.733 63.200 0.071 0.000 1.021 162 S HN 0.311 nan 8.310 nan 0.000 0.483 163 V N 5.028 124.998 119.914 0.094 0.000 2.680 163 V HA 0.846 4.966 4.120 -0.001 0.000 0.309 163 V C 0.272 176.428 176.094 0.105 0.000 1.052 163 V CA -0.070 62.295 62.300 0.108 0.000 0.908 163 V CB 1.728 33.604 31.823 0.089 0.000 1.001 163 V HN 1.073 nan 8.190 nan 0.000 0.431 164 T N 3.019 117.635 114.554 0.103 0.000 2.810 164 T HA 0.564 4.913 4.350 -0.001 0.000 0.277 164 T C 0.163 174.938 174.700 0.124 0.000 0.973 164 T CA -0.357 61.791 62.100 0.080 0.000 0.949 164 T CB 0.788 69.667 68.868 0.019 0.000 1.075 164 T HN 0.822 nan 8.240 nan 0.000 0.537 165 E N 0.255 120.488 120.200 0.055 0.000 2.410 165 E HA 0.208 4.558 4.350 -0.001 0.000 0.255 165 E C 0.048 176.402 176.600 -0.410 0.000 1.194 165 E CA -0.301 56.091 56.400 -0.013 0.000 0.955 165 E CB 0.232 29.939 29.700 0.011 0.000 0.988 165 E HN 0.648 nan 8.360 nan 0.000 0.461 166 Q N 1.032 120.221 119.800 -1.019 0.000 2.314 166 Q HA 0.013 4.352 4.340 -0.001 0.000 0.258 166 Q C -0.773 174.660 176.000 -0.945 0.000 0.954 166 Q CA -0.239 54.704 55.803 -1.433 0.000 0.890 166 Q CB 0.690 28.300 28.738 -1.880 0.000 1.210 166 Q HN 0.462 nan 8.270 nan 0.000 0.410 167 D N 0.739 120.773 120.400 -0.610 0.000 2.382 167 D HA -0.037 4.602 4.640 -0.001 0.000 0.245 167 D C 0.744 176.878 176.300 -0.277 0.000 1.120 167 D CA 0.292 54.090 54.000 -0.336 0.000 0.890 167 D CB 0.963 41.624 40.800 -0.231 0.000 1.201 167 D HN 0.516 nan 8.370 nan 0.000 0.433 168 S N 2.486 118.101 115.700 -0.141 0.000 2.562 168 S HA 0.002 4.472 4.470 -0.001 0.000 0.221 168 S C 1.295 175.873 174.600 -0.037 0.000 0.975 168 S CA 0.424 58.594 58.200 -0.051 0.000 0.918 168 S CB 0.021 63.239 63.200 0.030 0.000 0.772 168 S HN 0.473 nan 8.310 nan 0.000 0.531 169 K N 1.124 121.489 120.400 -0.057 0.000 2.172 169 K HA 0.082 4.402 4.320 -0.001 0.000 0.203 169 K C 1.192 177.757 176.600 -0.058 0.000 1.040 169 K CA 1.196 57.459 56.287 -0.041 0.000 0.974 169 K CB 0.057 32.537 32.500 -0.033 0.000 0.857 169 K HN 0.520 nan 8.250 nan 0.000 0.464 170 D N -1.292 119.058 120.400 -0.084 0.000 2.431 170 D HA 0.080 4.720 4.640 -0.001 0.000 0.213 170 D C -0.326 175.893 176.300 -0.133 0.000 1.130 170 D CA -0.007 53.940 54.000 -0.088 0.000 0.834 170 D CB 0.620 41.384 40.800 -0.061 0.000 0.985 170 D HN -0.055 nan 8.370 nan 0.000 0.504 171 S N -1.008 114.576 115.700 -0.195 0.000 3.380 171 S HA -0.184 4.286 4.470 -0.001 0.000 0.300 171 S C 0.614 175.041 174.600 -0.289 0.000 1.255 171 S CA 1.162 59.203 58.200 -0.264 0.000 0.963 171 S CB -2.621 60.457 63.200 -0.204 0.000 1.106 171 S HN 0.845 nan 8.310 nan 0.000 0.629 172 T N -1.457 112.929 114.554 -0.280 0.000 2.923 172 T HA 0.772 5.122 4.350 -0.001 0.000 0.281 172 T C -0.265 174.131 174.700 -0.506 0.000 0.995 172 T CA -0.652 61.315 62.100 -0.223 0.000 0.985 172 T CB 1.035 69.856 68.868 -0.078 0.000 1.114 172 T HN 0.156 nan 8.240 nan 0.000 0.548 173 Y N -0.951 119.067 120.300 -0.471 0.000 2.587 173 Y HA 0.695 5.245 4.550 -0.000 0.000 0.337 173 Y C 0.602 176.054 175.900 -0.747 0.000 1.065 173 Y CA -0.823 56.869 58.100 -0.681 0.000 1.126 173 Y CB 2.568 40.472 38.460 -0.927 0.000 1.279 173 Y HN 0.746 nan 8.280 nan 0.000 0.489 174 S N 1.370 116.924 115.700 -0.244 0.000 2.595 174 S HA 0.751 5.221 4.470 -0.001 0.000 0.281 174 S C -1.884 172.830 174.600 0.190 0.000 1.117 174 S CA -0.766 57.443 58.200 0.015 0.000 0.873 174 S CB 1.545 64.771 63.200 0.044 0.000 1.108 174 S HN 0.568 nan 8.310 nan 0.000 0.477 175 L N 2.431 123.873 121.223 0.365 0.000 2.493 175 L HA 0.730 5.070 4.340 -0.001 0.000 0.265 175 L C -1.123 175.865 176.870 0.196 0.000 0.954 175 L CA -0.285 54.728 54.840 0.289 0.000 0.844 175 L CB 1.941 44.241 42.059 0.402 0.000 1.302 175 L HN 0.752 nan 8.230 nan 0.000 0.405 176 S N 2.403 118.197 115.700 0.156 0.000 2.473 176 S HA 0.700 5.170 4.470 -0.001 0.000 0.307 176 S C -0.793 173.906 174.600 0.164 0.000 1.094 176 S CA -0.523 57.769 58.200 0.154 0.000 1.070 176 S CB 1.826 65.100 63.200 0.124 0.000 1.019 176 S HN 0.650 nan 8.310 nan 0.000 0.480 177 S N 2.359 118.188 115.700 0.215 0.000 2.561 177 S HA 0.672 5.142 4.470 -0.001 0.000 0.303 177 S C -0.974 173.896 174.600 0.449 0.000 1.110 177 S CA -0.426 57.947 58.200 0.288 0.000 1.034 177 S CB 1.147 64.496 63.200 0.248 0.000 1.010 177 S HN 0.819 nan 8.310 nan 0.000 0.482 178 T N 5.200 119.953 114.554 0.332 0.000 2.786 178 T HA 0.402 4.751 4.350 -0.001 0.000 0.283 178 T C -0.789 173.920 174.700 0.015 0.000 0.992 178 T CA -0.392 61.827 62.100 0.197 0.000 0.954 178 T CB 0.999 69.926 68.868 0.098 0.000 0.934 178 T HN 0.541 nan 8.240 nan 0.000 0.440 179 L N 4.536 125.577 121.223 -0.304 0.000 2.261 179 L HA 0.441 4.780 4.340 -0.001 0.000 0.289 179 L C 0.055 176.754 176.870 -0.284 0.000 1.059 179 L CA 0.276 54.781 54.840 -0.558 0.000 0.816 179 L CB 0.339 41.617 42.059 -1.303 0.000 1.191 179 L HN 0.585 nan 8.230 nan 0.000 0.431 180 T N 6.230 120.694 114.554 -0.151 0.000 2.875 180 T HA 0.697 5.047 4.350 -0.001 0.000 0.284 180 T C -0.287 174.375 174.700 -0.063 0.000 0.995 180 T CA -0.373 61.668 62.100 -0.098 0.000 1.060 180 T CB 0.985 69.818 68.868 -0.059 0.000 0.967 180 T HN 0.437 nan 8.240 nan 0.000 0.476 181 L N 1.362 122.562 121.223 -0.038 0.000 2.479 181 L HA 0.570 4.909 4.340 -0.001 0.000 0.255 181 L C 0.237 177.118 176.870 0.018 0.000 1.026 181 L CA -1.308 53.546 54.840 0.024 0.000 0.842 181 L CB 2.273 44.398 42.059 0.111 0.000 1.444 181 L HN 0.706 nan 8.230 nan 0.000 0.409 182 S N -0.536 115.189 115.700 0.042 0.000 2.580 182 S HA 0.181 4.650 4.470 -0.001 0.000 0.274 182 S C 0.837 175.474 174.600 0.061 0.000 1.329 182 S CA -0.452 57.766 58.200 0.030 0.000 1.036 182 S CB 1.634 64.853 63.200 0.031 0.000 0.919 182 S HN 0.766 nan 8.310 nan 0.000 0.515 183 K N 1.955 122.378 120.400 0.038 0.000 2.090 183 K HA -0.311 4.008 4.320 -0.001 0.000 0.218 183 K C 2.230 178.897 176.600 0.112 0.000 1.055 183 K CA 1.992 58.326 56.287 0.078 0.000 0.941 183 K CB -1.100 31.424 32.500 0.040 0.000 0.722 183 K HN 0.838 nan 8.250 nan 0.000 0.458 184 A N 1.430 124.287 122.820 0.062 0.000 1.881 184 A HA -0.285 4.035 4.320 -0.001 0.000 0.219 184 A C 1.845 179.446 177.584 0.030 0.000 1.215 184 A CA 2.497 54.558 52.037 0.039 0.000 0.648 184 A CB -1.027 17.989 19.000 0.027 0.000 0.832 184 A HN 0.524 nan 8.150 nan 0.000 0.455 185 D N -2.395 118.040 120.400 0.059 0.000 2.144 185 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 185 D C 1.686 178.024 176.300 0.064 0.000 0.978 185 D CA 1.398 55.436 54.000 0.064 0.000 0.833 185 D CB -0.385 40.491 40.800 0.126 0.000 0.961 185 D HN 0.603 nan 8.370 nan 0.000 0.470 186 Y N 1.807 122.126 120.300 0.033 0.000 2.145 186 Y HA -0.153 4.396 4.550 -0.001 0.000 0.286 186 Y C 1.617 177.549 175.900 0.053 0.000 1.145 186 Y CA 1.605 59.775 58.100 0.115 0.000 1.148 186 Y CB -0.158 38.324 38.460 0.038 0.000 0.981 186 Y HN -0.021 nan 8.280 nan 0.000 0.507 187 E N -0.216 119.962 120.200 -0.037 0.000 2.516 187 E HA -0.113 4.237 4.350 -0.001 0.000 0.199 187 E C 1.609 178.062 176.600 -0.244 0.000 1.069 187 E CA 0.468 56.777 56.400 -0.153 0.000 0.876 187 E CB 0.012 29.706 29.700 -0.010 0.000 0.843 187 E HN 0.529 nan 8.360 nan 0.000 0.530 188 K N -0.108 120.031 120.400 -0.434 0.000 2.262 188 K HA 0.037 4.357 4.320 -0.001 0.000 0.200 188 K C 0.499 176.771 176.600 -0.546 0.000 1.049 188 K CA 0.581 56.549 56.287 -0.532 0.000 0.979 188 K CB 0.329 32.458 32.500 -0.619 0.000 0.773 188 K HN 0.147 nan 8.250 nan 0.000 0.474 189 H N -1.377 117.622 119.070 -0.118 0.000 2.621 189 H HA 0.328 4.884 4.556 -0.000 0.000 0.360 189 H C 0.874 176.088 175.328 -0.190 0.000 1.163 189 H CA -0.364 55.571 56.048 -0.187 0.000 1.194 189 H CB 1.598 31.182 29.762 -0.297 0.000 1.649 189 H HN -0.097 nan 8.280 nan 0.000 0.532 190 K N 1.761 122.123 120.400 -0.063 0.000 2.057 190 K HA 0.178 4.498 4.320 -0.001 0.000 0.209 190 K C 0.975 177.517 176.600 -0.097 0.000 1.028 190 K CA 1.129 57.381 56.287 -0.058 0.000 0.950 190 K CB -0.512 31.964 32.500 -0.039 0.000 0.784 190 K HN 0.355 nan 8.250 nan 0.000 0.448 191 V N 1.526 121.338 119.914 -0.171 0.000 2.530 191 V HA 0.364 4.484 4.120 -0.001 0.000 0.282 191 V C -0.736 175.133 176.094 -0.375 0.000 1.048 191 V CA -0.613 61.570 62.300 -0.196 0.000 0.997 191 V CB 0.015 31.766 31.823 -0.121 0.000 0.987 191 V HN 0.439 nan 8.190 nan 0.000 0.477 192 Y N 2.490 122.511 120.300 -0.466 0.000 2.341 192 Y HA 0.726 5.276 4.550 -0.000 0.000 0.338 192 Y C 0.298 176.167 175.900 -0.052 0.000 0.965 192 Y CA -0.465 57.449 58.100 -0.310 0.000 1.108 192 Y CB 2.065 40.178 38.460 -0.578 0.000 1.180 192 Y HN 0.788 nan 8.280 nan 0.000 0.458 193 A N 2.112 125.082 122.820 0.250 0.000 2.475 193 A HA 0.822 5.141 4.320 -0.001 0.000 0.301 193 A C -0.869 176.821 177.584 0.177 0.000 1.059 193 A CA -0.731 51.430 52.037 0.205 0.000 0.710 193 A CB 0.481 19.520 19.000 0.065 0.000 1.288 193 A HN 0.908 nan 8.150 nan 0.000 0.408 194 c N 0.062 118.574 118.600 -0.147 0.000 2.486 194 c HA 0.928 5.498 4.570 -0.001 0.000 0.348 194 c C -0.259 173.668 174.090 -0.273 0.000 1.203 194 c CA -0.717 55.300 56.329 -0.519 0.000 1.911 194 c CB 1.138 42.946 42.510 -1.170 0.000 2.340 194 c HN 0.971 nan 8.230 nan 0.000 0.511 195 E N 0.633 120.670 120.200 -0.272 0.000 2.265 195 E HA 0.568 4.918 4.350 -0.001 0.000 0.262 195 E C -1.875 174.620 176.600 -0.174 0.000 0.889 195 E CA -0.289 56.011 56.400 -0.166 0.000 0.789 195 E CB 1.901 31.533 29.700 -0.113 0.000 1.221 195 E HN 0.665 nan 8.360 nan 0.000 0.414 196 V N 4.099 123.922 119.914 -0.151 0.000 2.378 196 V HA 0.396 4.516 4.120 -0.001 0.000 0.288 196 V C -0.334 175.700 176.094 -0.100 0.000 1.016 196 V CA -0.367 61.840 62.300 -0.155 0.000 0.840 196 V CB 1.799 33.508 31.823 -0.190 0.000 0.994 196 V HN 0.700 nan 8.190 nan 0.000 0.431 197 T N 4.307 118.816 114.554 -0.076 0.000 2.829 197 T HA 0.721 5.070 4.350 -0.001 0.000 0.280 197 T C -0.991 173.726 174.700 0.029 0.000 0.999 197 T CA -0.508 61.575 62.100 -0.029 0.000 0.983 197 T CB 1.217 70.063 68.868 -0.037 0.000 0.968 197 T HN 0.903 nan 8.240 nan 0.000 0.446 198 H N 0.434 119.448 119.070 -0.094 0.000 3.114 198 H HA 0.209 4.765 4.556 -0.000 0.000 0.325 198 H C 0.538 175.839 175.328 -0.045 0.000 1.206 198 H CA -0.501 55.493 56.048 -0.090 0.000 1.316 198 H CB 1.355 31.027 29.762 -0.150 0.000 1.981 198 H HN 0.538 nan 8.280 nan 0.000 0.527 199 Q N 2.413 121.834 119.800 -0.631 0.000 2.376 199 Q HA -0.082 4.257 4.340 -0.001 0.000 0.211 199 Q C 1.168 177.052 176.000 -0.194 0.000 0.986 199 Q CA 1.852 57.431 55.803 -0.375 0.000 0.886 199 Q CB -0.154 28.353 28.738 -0.385 0.000 0.927 199 Q HN 0.809 nan 8.270 nan 0.000 0.457 200 G N -0.485 108.271 108.800 -0.074 0.000 3.042 200 G HA2 0.189 4.149 3.960 -0.001 0.000 0.212 200 G HA3 0.189 4.149 3.960 -0.001 0.000 0.212 200 G C 0.099 175.066 174.900 0.113 0.000 1.166 200 G CA -0.314 44.863 45.100 0.128 0.000 0.767 200 G HN 0.125 nan 8.290 nan 0.000 0.546 201 L N 1.506 122.786 121.223 0.095 0.000 2.282 201 L HA 0.272 4.612 4.340 -0.001 0.000 0.288 201 L C 1.542 178.421 176.870 0.014 0.000 1.033 201 L CA -0.578 54.290 54.840 0.047 0.000 0.807 201 L CB 2.072 44.152 42.059 0.035 0.000 1.209 201 L HN 0.120 nan 8.230 nan 0.000 0.423 202 S N 0.104 115.807 115.700 0.006 0.000 2.561 202 S HA 0.051 4.520 4.470 -0.001 0.000 0.225 202 S C 0.548 175.143 174.600 -0.009 0.000 0.977 202 S CA 0.260 58.458 58.200 -0.003 0.000 0.926 202 S CB 0.020 63.218 63.200 -0.002 0.000 0.769 202 S HN 0.675 nan 8.310 nan 0.000 0.533 203 S N 0.374 116.068 115.700 -0.011 0.000 2.597 203 S HA 0.523 4.993 4.470 -0.001 0.000 0.274 203 S C -3.367 171.221 174.600 -0.022 0.000 1.132 203 S CA -1.145 57.045 58.200 -0.017 0.000 0.835 203 S CB 0.416 63.605 63.200 -0.017 0.000 1.092 203 S HN 0.035 nan 8.310 nan 0.000 0.457 204 P HA 0.188 nan 4.420 nan 0.000 0.265 204 P C -0.816 176.456 177.300 -0.046 0.000 1.187 204 P CA -0.254 62.822 63.100 -0.039 0.000 0.766 204 P CB 0.360 32.034 31.700 -0.044 0.000 0.820 205 V N 3.295 123.173 119.914 -0.060 0.000 2.837 205 V HA 0.495 4.615 4.120 -0.001 0.000 0.310 205 V C 0.234 176.279 176.094 -0.081 0.000 1.059 205 V CA 0.179 62.438 62.300 -0.068 0.000 1.004 205 V CB 1.925 33.701 31.823 -0.079 0.000 1.045 205 V HN 0.580 nan 8.190 nan 0.000 0.465 206 T N 4.193 118.705 114.554 -0.071 0.000 3.032 206 T HA 0.417 4.767 4.350 -0.001 0.000 0.312 206 T C -1.111 173.561 174.700 -0.047 0.000 1.078 206 T CA -0.820 61.240 62.100 -0.066 0.000 1.028 206 T CB 1.285 70.125 68.868 -0.046 0.000 1.091 206 T HN 0.440 nan 8.240 nan 0.000 0.457 207 K N 2.378 122.757 120.400 -0.035 0.000 2.244 207 K HA 0.769 5.089 4.320 -0.001 0.000 0.260 207 K C -0.100 176.551 176.600 0.086 0.000 0.951 207 K CA -0.662 55.629 56.287 0.007 0.000 0.826 207 K CB 2.058 34.552 32.500 -0.011 0.000 1.108 207 K HN 0.791 nan 8.250 nan 0.000 0.433 208 S N 1.518 117.291 115.700 0.121 0.000 2.740 208 S HA 0.874 5.343 4.470 -0.001 0.000 0.300 208 S C -0.836 173.947 174.600 0.306 0.000 1.147 208 S CA -0.811 57.501 58.200 0.187 0.000 0.871 208 S CB 1.267 64.514 63.200 0.078 0.000 1.173 208 S HN 0.507 nan 8.310 nan 0.000 0.510 209 F N -1.025 119.014 119.950 0.148 0.000 2.672 209 F HA 0.720 5.246 4.527 -0.000 0.000 0.311 209 F C -1.408 174.490 175.800 0.163 0.000 1.113 209 F CA -0.994 57.084 58.000 0.131 0.000 0.996 209 F CB 0.446 39.519 39.000 0.122 0.000 1.286 209 F HN 0.539 nan 8.300 nan 0.000 0.441 210 N N 1.476 120.297 118.700 0.202 0.000 2.495 210 N HA 0.459 5.199 4.740 -0.001 0.000 0.280 210 N C -0.958 174.699 175.510 0.245 0.000 1.168 210 N CA -0.802 52.316 53.050 0.114 0.000 0.978 210 N CB 1.088 39.620 38.487 0.075 0.000 1.191 210 N HN 0.707 nan 8.380 nan 0.000 0.497 211 R N 0.362 120.952 120.500 0.149 0.000 2.442 211 R HA 0.342 4.681 4.340 -0.001 0.000 0.291 211 R C 0.192 176.585 176.300 0.156 0.000 1.069 211 R CA 0.489 56.695 56.100 0.177 0.000 1.022 211 R CB 0.038 30.343 30.300 0.008 0.000 0.976 211 R HN 0.776 nan 8.270 nan 0.000 0.443 212 G N 2.954 111.865 108.800 0.186 0.000 2.392 212 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.290 212 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.290 212 G C -0.493 174.472 174.900 0.109 0.000 1.032 212 G CA 0.476 45.651 45.100 0.125 0.000 1.269 212 G HN 0.643 nan 8.290 nan 0.000 0.511 213 E N 0.000 120.273 120.200 0.121 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.460 56.400 0.100 0.000 0.976 213 E CB 0.000 29.771 29.700 0.118 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440