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 2vlj_1_E DATA FIRST_RESID 5 DATA SEQUENCE GITQSPKYLF RKEGQNVTLS cEQNLNHDAM YWYRQDPGQG LRLIYYSQIV DATA SEQUENCE NDFQKGDIAE GYSVSREKKE SFPLTVTSAQ KNPTAFYLcA SSSRSSYEQY DATA SEQUENCE FGPGTRLTVT EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVSTDP QPLKEQPALN DSRYSLSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRAD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.838 174.900 -0.103 0.000 0.946 5 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 6 I N 1.334 121.862 120.570 -0.070 0.000 2.385 6 I HA 0.603 4.773 4.170 -0.000 0.000 0.294 6 I C 0.737 176.835 176.117 -0.032 0.000 0.988 6 I CA -0.670 60.599 61.300 -0.051 0.000 1.265 6 I CB 1.610 39.590 38.000 -0.035 0.000 1.388 6 I HN 0.653 nan 8.210 nan 0.000 0.480 7 T N 2.644 117.179 114.554 -0.032 0.000 2.924 7 T HA 0.851 5.201 4.350 -0.000 0.000 0.291 7 T C -0.868 173.822 174.700 -0.018 0.000 1.045 7 T CA -0.931 61.158 62.100 -0.018 0.000 1.015 7 T CB 1.827 70.688 68.868 -0.011 0.000 1.103 7 T HN 0.671 nan 8.240 nan 0.000 0.496 8 Q N 0.610 120.406 119.800 -0.007 0.000 2.309 8 Q HA 0.729 5.069 4.340 -0.000 0.000 0.273 8 Q C -1.441 174.569 176.000 0.017 0.000 1.040 8 Q CA -0.991 54.824 55.803 0.019 0.000 0.834 8 Q CB 2.224 30.979 28.738 0.028 0.000 1.345 8 Q HN 0.541 nan 8.270 nan 0.000 0.414 9 S N 1.589 117.306 115.700 0.028 0.000 2.600 9 S HA 0.776 5.246 4.470 -0.000 0.000 0.300 9 S C -2.441 172.168 174.600 0.016 0.000 1.087 9 S CA -1.134 57.072 58.200 0.010 0.000 0.965 9 S CB 1.596 64.802 63.200 0.010 0.000 1.089 9 S HN 0.542 nan 8.310 nan 0.000 0.496 10 P HA 0.426 nan 4.420 nan 0.000 0.281 10 P C 0.494 177.742 177.300 -0.087 0.000 1.281 10 P CA -0.693 62.390 63.100 -0.028 0.000 0.811 10 P CB 0.658 32.353 31.700 -0.008 0.000 1.154 11 K N -0.641 119.656 120.400 -0.172 0.000 2.026 11 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 11 K C -0.165 176.089 176.600 -0.577 0.000 1.048 11 K CA 1.463 57.522 56.287 -0.380 0.000 0.929 11 K CB -0.183 32.006 32.500 -0.519 0.000 0.713 11 K HN 0.388 nan 8.250 nan 0.000 0.439 12 Y N 0.243 120.371 120.300 -0.287 0.000 2.364 12 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 12 Y C -0.330 175.491 175.900 -0.131 0.000 0.975 12 Y CA -0.747 57.130 58.100 -0.373 0.000 1.089 12 Y CB 1.520 39.609 38.460 -0.617 0.000 1.192 12 Y HN -0.085 nan 8.280 nan 0.000 0.454 13 L N 3.779 125.091 121.223 0.149 0.000 2.370 13 L HA 0.580 4.919 4.340 -0.000 0.000 0.266 13 L C -1.587 175.535 176.870 0.420 0.000 1.002 13 L CA -0.960 54.016 54.840 0.226 0.000 0.818 13 L CB 2.474 44.608 42.059 0.125 0.000 1.325 13 L HN 0.598 nan 8.230 nan 0.000 0.418 14 F N 3.360 123.408 119.950 0.163 0.000 2.557 14 F HA 0.621 5.148 4.527 -0.000 0.000 0.316 14 F C -0.842 175.019 175.800 0.101 0.000 1.141 14 F CA -0.471 57.617 58.000 0.146 0.000 0.922 14 F CB 1.188 40.257 39.000 0.114 0.000 1.194 14 F HN 0.282 nan 8.300 nan 0.000 0.443 15 R N 3.751 123.995 120.500 -0.426 0.000 2.836 15 R HA 0.388 4.728 4.340 -0.000 0.000 0.269 15 R C -1.311 174.753 176.300 -0.395 0.000 1.010 15 R CA -1.170 54.759 56.100 -0.285 0.000 0.930 15 R CB 2.453 32.682 30.300 -0.118 0.000 1.218 15 R HN 0.670 nan 8.270 nan 0.000 0.473 16 K N 1.994 122.282 120.400 -0.187 0.000 2.143 16 K HA 0.052 4.372 4.320 -0.000 0.000 0.272 16 K C 0.018 176.574 176.600 -0.073 0.000 1.001 16 K CA -0.364 55.856 56.287 -0.112 0.000 0.915 16 K CB 1.054 33.540 32.500 -0.024 0.000 1.047 16 K HN 0.515 nan 8.250 nan 0.000 0.458 17 E N 2.632 122.803 120.200 -0.050 0.000 2.529 17 E HA -0.095 4.255 4.350 -0.000 0.000 0.259 17 E C 0.363 176.948 176.600 -0.026 0.000 0.966 17 E CA 1.524 57.905 56.400 -0.031 0.000 0.937 17 E CB 0.326 30.019 29.700 -0.012 0.000 0.923 17 E HN 0.857 nan 8.360 nan 0.000 0.468 18 G N 3.670 112.451 108.800 -0.031 0.000 2.195 18 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.224 18 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.224 18 G C 0.064 174.944 174.900 -0.034 0.000 0.990 18 G CA 0.229 45.312 45.100 -0.029 0.000 0.639 18 G HN 0.566 nan 8.290 nan 0.000 0.514 19 Q N 0.485 120.261 119.800 -0.040 0.000 2.235 19 Q HA 0.515 4.855 4.340 -0.000 0.000 0.250 19 Q C -0.472 175.494 176.000 -0.057 0.000 0.909 19 Q CA -0.705 55.073 55.803 -0.041 0.000 0.910 19 Q CB 0.830 29.545 28.738 -0.037 0.000 1.223 19 Q HN 0.297 nan 8.270 nan 0.000 0.432 20 N N 0.488 119.153 118.700 -0.059 0.000 2.530 20 N HA 0.439 5.179 4.740 -0.000 0.000 0.277 20 N C -1.195 174.266 175.510 -0.082 0.000 1.168 20 N CA -0.286 52.718 53.050 -0.078 0.000 0.979 20 N CB 1.425 39.866 38.487 -0.078 0.000 1.141 20 N HN 0.241 nan 8.380 nan 0.000 0.459 21 V N 0.494 120.343 119.914 -0.109 0.000 2.971 21 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 21 V C -1.066 174.928 176.094 -0.167 0.000 1.130 21 V CA -0.422 61.808 62.300 -0.117 0.000 0.964 21 V CB 2.335 34.097 31.823 -0.102 0.000 1.029 21 V HN 0.712 nan 8.190 nan 0.000 0.427 22 T N 7.044 121.504 114.554 -0.156 0.000 2.792 22 T HA 0.585 4.935 4.350 -0.000 0.000 0.280 22 T C -0.625 173.962 174.700 -0.189 0.000 0.990 22 T CA -0.318 61.663 62.100 -0.198 0.000 0.960 22 T CB 0.930 69.706 68.868 -0.154 0.000 0.939 22 T HN 0.510 nan 8.240 nan 0.000 0.439 23 L N 2.628 123.680 121.223 -0.284 0.000 2.307 23 L HA 0.613 4.952 4.340 -0.000 0.000 0.282 23 L C 0.772 177.644 176.870 0.003 0.000 1.051 23 L CA -0.897 53.837 54.840 -0.175 0.000 0.804 23 L CB 1.482 43.364 42.059 -0.294 0.000 1.197 23 L HN 0.608 nan 8.230 nan 0.000 0.431 24 S N 2.099 117.862 115.700 0.105 0.000 2.525 24 S HA 0.423 4.893 4.470 -0.000 0.000 0.278 24 S C -0.653 174.080 174.600 0.222 0.000 1.234 24 S CA -0.505 57.776 58.200 0.135 0.000 1.058 24 S CB 1.233 64.471 63.200 0.064 0.000 0.983 24 S HN 0.757 nan 8.310 nan 0.000 0.495 25 c N 5.537 124.259 118.600 0.204 0.000 2.522 25 c HA 0.642 5.212 4.570 -0.000 0.000 0.344 25 c C -1.135 172.991 174.090 0.060 0.000 1.104 25 c CA -0.334 56.050 56.329 0.091 0.000 1.317 25 c CB 0.079 42.566 42.510 -0.039 0.000 1.896 25 c HN 0.997 nan 8.230 nan 0.000 0.443 26 E N 3.524 123.733 120.200 0.016 0.000 2.288 26 E HA 0.622 4.971 4.350 -0.000 0.000 0.268 26 E C -1.314 175.274 176.600 -0.021 0.000 0.885 26 E CA -0.371 56.036 56.400 0.012 0.000 0.767 26 E CB 2.437 32.144 29.700 0.012 0.000 1.220 26 E HN 0.776 nan 8.360 nan 0.000 0.427 27 Q N 0.006 119.789 119.800 -0.028 0.000 2.340 27 Q HA 0.397 4.737 4.340 -0.000 0.000 0.276 27 Q C -0.897 175.060 176.000 -0.072 0.000 1.048 27 Q CA -0.938 54.825 55.803 -0.067 0.000 0.832 27 Q CB 0.801 29.486 28.738 -0.089 0.000 1.373 27 Q HN 0.387 nan 8.270 nan 0.000 0.409 28 N N 1.950 120.593 118.700 -0.095 0.000 2.467 28 N HA 0.222 4.962 4.740 -0.000 0.000 0.278 28 N C -0.448 174.981 175.510 -0.135 0.000 1.306 28 N CA -0.298 52.698 53.050 -0.089 0.000 0.905 28 N CB 0.280 38.730 38.487 -0.061 0.000 1.236 28 N HN 0.698 nan 8.380 nan 0.000 0.509 29 L N -0.886 120.202 121.223 -0.224 0.000 2.567 29 L HA 0.243 4.583 4.340 -0.000 0.000 0.225 29 L C 0.076 176.800 176.870 -0.244 0.000 1.119 29 L CA -0.071 54.556 54.840 -0.355 0.000 0.871 29 L CB -0.310 41.314 42.059 -0.724 0.000 1.036 29 L HN 0.265 nan 8.230 nan 0.000 0.459 30 N N -0.044 118.588 118.700 -0.114 0.000 2.816 30 N HA -0.206 4.534 4.740 -0.000 0.000 0.247 30 N C -0.210 175.383 175.510 0.138 0.000 1.100 30 N CA 0.326 53.380 53.050 0.006 0.000 0.687 30 N CB -1.386 37.107 38.487 0.009 0.000 1.003 30 N HN 0.454 nan 8.380 nan 0.000 0.554 31 H N -0.598 118.466 119.070 -0.011 0.000 2.473 31 H HA 0.138 4.694 4.556 -0.000 0.000 0.327 31 H C 0.362 175.684 175.328 -0.010 0.000 1.105 31 H CA -1.001 55.050 56.048 0.006 0.000 1.280 31 H CB 1.068 30.841 29.762 0.018 0.000 1.450 31 H HN 0.196 nan 8.280 nan 0.000 0.492 32 D N 1.915 122.361 120.400 0.076 0.000 2.234 32 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 32 D C 0.387 176.662 176.300 -0.041 0.000 0.962 32 D CA 0.604 54.611 54.000 0.011 0.000 0.855 32 D CB 0.401 41.201 40.800 -0.000 0.000 0.951 32 D HN 0.510 nan 8.370 nan 0.000 0.500 33 A N 0.507 123.307 122.820 -0.034 0.000 2.331 33 A HA 0.682 5.002 4.320 -0.000 0.000 0.320 33 A C -0.324 177.143 177.584 -0.195 0.000 1.138 33 A CA -0.458 51.509 52.037 -0.116 0.000 0.790 33 A CB 1.266 20.299 19.000 0.055 0.000 1.206 33 A HN -0.032 nan 8.150 nan 0.000 0.470 34 M N 1.436 120.680 119.600 -0.593 0.000 2.572 34 M HA 0.592 5.072 4.480 -0.000 0.000 0.299 34 M C -1.744 173.994 176.300 -0.937 0.000 1.205 34 M CA -0.320 54.612 55.300 -0.613 0.000 0.876 34 M CB 2.344 34.616 32.600 -0.545 0.000 1.728 34 M HN 0.717 nan 8.290 nan 0.000 0.458 35 Y N -0.622 119.635 120.300 -0.072 0.000 2.534 35 Y HA 0.510 5.060 4.550 -0.000 0.000 0.345 35 Y C -1.512 174.357 175.900 -0.052 0.000 1.031 35 Y CA -0.698 57.411 58.100 0.016 0.000 1.022 35 Y CB 1.748 40.119 38.460 -0.149 0.000 1.292 35 Y HN 0.649 nan 8.280 nan 0.000 0.459 36 W N 2.269 123.627 121.300 0.098 0.000 2.839 36 W HA 0.650 5.310 4.660 -0.000 0.000 0.334 36 W C -1.591 174.753 176.519 -0.293 0.000 1.064 36 W CA -0.714 56.622 57.345 -0.015 0.000 1.236 36 W CB 1.514 30.959 29.460 -0.025 0.000 1.405 36 W HN 0.354 nan 8.180 nan 0.000 0.478 37 Y N 1.986 122.532 120.300 0.410 0.000 2.485 37 Y HA 0.597 5.147 4.550 -0.000 0.000 0.345 37 Y C 0.377 176.369 175.900 0.153 0.000 0.998 37 Y CA -1.568 56.678 58.100 0.244 0.000 1.059 37 Y CB 1.650 40.243 38.460 0.223 0.000 1.234 37 Y HN 0.340 nan 8.280 nan 0.000 0.461 38 R N 1.159 121.741 120.500 0.137 0.000 2.720 38 R HA 0.711 5.050 4.340 -0.000 0.000 0.272 38 R C -1.352 174.955 176.300 0.012 0.000 0.991 38 R CA -1.081 54.940 56.100 -0.132 0.000 1.010 38 R CB 1.940 32.023 30.300 -0.361 0.000 1.141 38 R HN 0.749 nan 8.270 nan 0.000 0.494 39 Q N 1.445 121.239 119.800 -0.010 0.000 2.263 39 Q HA 0.238 4.578 4.340 -0.000 0.000 0.266 39 Q C -1.617 174.426 176.000 0.072 0.000 1.002 39 Q CA -0.743 55.106 55.803 0.077 0.000 0.790 39 Q CB 2.141 30.980 28.738 0.167 0.000 1.272 39 Q HN 0.659 nan 8.270 nan 0.000 0.435 40 D N 4.411 124.843 120.400 0.054 0.000 2.294 40 D HA 0.350 4.990 4.640 -0.000 0.000 0.250 40 D C -2.381 173.947 176.300 0.048 0.000 1.058 40 D CA -1.515 52.519 54.000 0.057 0.000 0.950 40 D CB 1.227 42.060 40.800 0.054 0.000 1.158 40 D HN 0.366 nan 8.370 nan 0.000 0.453 41 P HA 0.093 nan 4.420 nan 0.000 0.262 41 P C 0.835 178.146 177.300 0.018 0.000 1.182 41 P CA 0.565 63.680 63.100 0.025 0.000 0.761 41 P CB 0.401 32.125 31.700 0.040 0.000 0.795 42 G N 1.357 110.157 108.800 -0.000 0.000 2.186 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.266 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.266 42 G C 0.276 175.176 174.900 -0.000 0.000 0.982 42 G CA 0.018 45.117 45.100 -0.003 0.000 0.670 42 G HN 0.581 nan 8.290 nan 0.000 0.533 43 Q N -0.602 119.201 119.800 0.006 0.000 2.194 43 Q HA 0.597 4.937 4.340 -0.000 0.000 0.245 43 Q C 1.039 177.039 176.000 -0.000 0.000 0.993 43 Q CA -0.136 55.673 55.803 0.010 0.000 0.930 43 Q CB 1.448 30.201 28.738 0.025 0.000 1.238 43 Q HN 0.332 nan 8.270 nan 0.000 0.486 44 G N -0.147 108.653 108.800 0.000 0.000 2.532 44 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 44 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 44 G C -0.641 174.264 174.900 0.009 0.000 1.349 44 G CA -0.663 44.428 45.100 -0.015 0.000 1.038 44 G HN 0.440 nan 8.290 nan 0.000 0.518 45 L N -0.118 121.102 121.223 -0.005 0.000 2.350 45 L HA 0.498 4.838 4.340 -0.000 0.000 0.275 45 L C 0.595 177.562 176.870 0.162 0.000 1.099 45 L CA -0.338 54.535 54.840 0.055 0.000 0.808 45 L CB 1.076 43.069 42.059 -0.109 0.000 1.149 45 L HN 0.317 nan 8.230 nan 0.000 0.442 46 R N 2.142 122.780 120.500 0.230 0.000 2.534 46 R HA 0.464 4.804 4.340 -0.000 0.000 0.301 46 R C -1.179 175.273 176.300 0.254 0.000 0.961 46 R CA -1.063 55.164 56.100 0.212 0.000 0.871 46 R CB 2.180 32.554 30.300 0.123 0.000 1.170 46 R HN 0.349 nan 8.270 nan 0.000 0.446 47 L N 4.481 125.819 121.223 0.190 0.000 2.319 47 L HA 0.232 4.572 4.340 -0.000 0.000 0.280 47 L C 0.462 177.341 176.870 0.014 0.000 1.099 47 L CA 0.588 55.430 54.840 0.003 0.000 0.828 47 L CB 0.715 42.758 42.059 -0.026 0.000 1.150 47 L HN 0.730 nan 8.230 nan 0.000 0.442 48 I N 4.370 124.932 120.570 -0.014 0.000 2.522 48 I HA 0.072 4.241 4.170 -0.000 0.000 0.240 48 I C -0.460 175.658 176.117 0.003 0.000 1.078 48 I CA 0.364 61.646 61.300 -0.030 0.000 1.422 48 I CB 0.131 38.025 38.000 -0.177 0.000 1.188 48 I HN 0.438 nan 8.210 nan 0.000 0.442 49 Y N -0.767 119.626 120.300 0.155 0.000 2.513 49 Y HA 0.421 4.971 4.550 -0.000 0.000 0.340 49 Y C -0.849 175.345 175.900 0.491 0.000 1.055 49 Y CA -1.356 56.910 58.100 0.276 0.000 1.020 49 Y CB 1.706 40.250 38.460 0.140 0.000 1.301 49 Y HN 0.056 nan 8.280 nan 0.000 0.453 50 Y N -0.775 119.766 120.300 0.401 0.000 2.698 50 Y HA 0.854 5.404 4.550 -0.000 0.000 0.332 50 Y C -0.830 175.057 175.900 -0.021 0.000 1.119 50 Y CA -1.384 56.756 58.100 0.066 0.000 1.109 50 Y CB 2.155 40.478 38.460 -0.228 0.000 1.308 50 Y HN 0.399 nan 8.280 nan 0.000 0.499 51 S N 0.343 115.814 115.700 -0.383 0.000 2.680 51 S HA 0.206 4.676 4.470 -0.000 0.000 0.262 51 S C -0.443 173.955 174.600 -0.337 0.000 1.138 51 S CA -0.630 57.346 58.200 -0.374 0.000 1.072 51 S CB 1.223 64.029 63.200 -0.656 0.000 1.097 51 S HN 0.871 nan 8.310 nan 0.000 0.468 52 Q N 2.596 122.306 119.800 -0.151 0.000 2.297 52 Q HA 0.240 4.580 4.340 -0.000 0.000 0.204 52 Q C 0.264 176.222 176.000 -0.070 0.000 0.962 52 Q CA 0.892 56.664 55.803 -0.053 0.000 0.879 52 Q CB 0.227 28.979 28.738 0.024 0.000 0.947 52 Q HN 0.738 nan 8.270 nan 0.000 0.462 53 I N -1.711 118.805 120.570 -0.091 0.000 2.828 53 I HA 0.127 4.296 4.170 -0.000 0.000 0.295 53 I C -1.070 175.015 176.117 -0.054 0.000 1.459 53 I CA -0.801 60.463 61.300 -0.060 0.000 1.015 53 I CB 1.931 39.910 38.000 -0.036 0.000 1.345 53 I HN -0.286 nan 8.210 nan 0.000 0.449 54 V N 8.017 127.911 119.914 -0.033 0.000 2.752 54 V HA 0.083 4.203 4.120 -0.000 0.000 0.306 54 V C 0.614 176.711 176.094 0.006 0.000 1.099 54 V CA 1.250 63.547 62.300 -0.005 0.000 1.240 54 V CB -0.127 31.698 31.823 0.003 0.000 0.887 54 V HN 1.053 nan 8.190 nan 0.000 0.499 55 N N 3.152 121.877 118.700 0.041 0.000 2.882 55 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 55 N C -0.496 175.006 175.510 -0.014 0.000 1.079 55 N CA 1.441 54.511 53.050 0.033 0.000 0.800 55 N CB -1.110 37.380 38.487 0.005 0.000 1.124 55 N HN 0.997 nan 8.380 nan 0.000 0.557 56 D N -0.831 119.568 120.400 -0.002 0.000 2.937 56 D HA 0.533 5.173 4.640 -0.000 0.000 0.215 56 D C -0.985 175.308 176.300 -0.012 0.000 1.274 56 D CA -0.645 53.288 54.000 -0.112 0.000 0.869 56 D CB 1.047 41.784 40.800 -0.106 0.000 1.675 56 D HN 0.044 nan 8.370 nan 0.000 0.538 57 F N 0.902 120.828 119.950 -0.039 0.000 2.650 57 F HA 0.744 5.271 4.527 -0.000 0.000 0.320 57 F C -1.338 174.439 175.800 -0.038 0.000 1.091 57 F CA -0.884 57.100 58.000 -0.026 0.000 0.962 57 F CB 1.331 40.405 39.000 0.123 0.000 1.363 57 F HN 0.327 nan 8.300 nan 0.000 0.482 58 Q N 0.390 120.297 119.800 0.178 0.000 2.472 58 Q HA 0.443 4.783 4.340 -0.000 0.000 0.281 58 Q C -2.050 173.959 176.000 0.015 0.000 0.997 58 Q CA -1.271 54.526 55.803 -0.010 0.000 0.828 58 Q CB 2.556 31.101 28.738 -0.322 0.000 1.443 58 Q HN 0.760 nan 8.270 nan 0.000 0.390 59 K N 0.550 120.900 120.400 -0.083 0.000 2.295 59 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 59 K C 0.356 176.899 176.600 -0.096 0.000 1.011 59 K CA 0.388 56.448 56.287 -0.377 0.000 0.953 59 K CB 0.873 33.213 32.500 -0.266 0.000 0.956 59 K HN 0.705 nan 8.250 nan 0.000 0.477 60 G N 0.447 109.176 108.800 -0.117 0.000 2.641 60 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.239 60 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.239 60 G C 0.099 175.019 174.900 0.034 0.000 1.402 60 G CA -0.352 44.799 45.100 0.086 0.000 1.046 60 G HN 0.645 nan 8.290 nan 0.000 0.565 61 D N -0.810 119.623 120.400 0.056 0.000 2.224 61 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 61 D C 0.656 176.984 176.300 0.047 0.000 0.965 61 D CA 0.790 54.821 54.000 0.052 0.000 0.852 61 D CB 0.836 41.676 40.800 0.065 0.000 0.947 61 D HN 0.013 nan 8.370 nan 0.000 0.494 62 I N 0.875 121.474 120.570 0.049 0.000 2.900 62 I HA 0.199 4.369 4.170 -0.000 0.000 0.331 62 I C 0.517 176.719 176.117 0.141 0.000 1.427 62 I CA -0.050 61.308 61.300 0.096 0.000 0.836 62 I CB 0.403 38.474 38.000 0.117 0.000 2.115 62 I HN -0.257 nan 8.210 nan 0.000 0.578 63 A N 1.837 124.692 122.820 0.058 0.000 1.984 63 A HA 0.120 4.440 4.320 -0.000 0.000 0.214 63 A C 0.998 178.705 177.584 0.204 0.000 1.173 63 A CA 0.317 52.382 52.037 0.047 0.000 0.673 63 A CB -0.034 18.758 19.000 -0.347 0.000 0.830 63 A HN 0.462 nan 8.150 nan 0.000 0.453 64 E N -0.165 120.108 120.200 0.121 0.000 2.608 64 E HA 0.191 4.541 4.350 -0.000 0.000 0.259 64 E C 1.164 177.767 176.600 0.004 0.000 0.951 64 E CA 1.263 57.707 56.400 0.074 0.000 0.945 64 E CB 0.092 29.815 29.700 0.038 0.000 0.916 64 E HN 0.770 nan 8.360 nan 0.000 0.477 65 G N 3.188 111.961 108.800 -0.045 0.000 2.176 65 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 65 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 65 G C -0.200 174.494 174.900 -0.344 0.000 0.979 65 G CA 0.280 45.253 45.100 -0.212 0.000 0.641 65 G HN 0.475 nan 8.290 nan 0.000 0.530 66 Y N 1.136 121.473 120.300 0.062 0.000 2.409 66 Y HA 0.629 5.179 4.550 -0.000 0.000 0.339 66 Y C 0.705 176.614 175.900 0.016 0.000 1.033 66 Y CA -0.207 57.910 58.100 0.028 0.000 1.094 66 Y CB 2.294 40.818 38.460 0.108 0.000 1.210 66 Y HN 0.414 nan 8.280 nan 0.000 0.456 67 S N 1.345 117.011 115.700 -0.057 0.000 2.634 67 S HA 0.922 5.391 4.470 -0.000 0.000 0.296 67 S C -0.936 173.260 174.600 -0.674 0.000 1.104 67 S CA -0.729 57.242 58.200 -0.380 0.000 0.920 67 S CB 1.673 64.711 63.200 -0.270 0.000 1.111 67 S HN 0.806 nan 8.310 nan 0.000 0.493 68 V N -1.580 117.720 119.914 -1.023 0.000 3.130 68 V HA 1.005 5.125 4.120 -0.000 0.000 0.310 68 V C -0.596 174.894 176.094 -1.007 0.000 1.158 68 V CA -0.470 61.207 62.300 -1.039 0.000 1.029 68 V CB 1.284 32.379 31.823 -1.212 0.000 1.057 68 V HN 1.540 nan 8.190 nan 0.000 0.436 69 S N 1.250 116.592 115.700 -0.596 0.000 2.564 69 S HA 0.853 5.323 4.470 -0.000 0.000 0.274 69 S C -0.786 173.844 174.600 0.050 0.000 1.124 69 S CA -0.858 57.172 58.200 -0.283 0.000 0.869 69 S CB 2.306 65.430 63.200 -0.128 0.000 1.105 69 S HN 1.242 nan 8.310 nan 0.000 0.472 70 R N 0.854 121.486 120.500 0.219 0.000 2.639 70 R HA 0.404 4.744 4.340 -0.000 0.000 0.273 70 R C -0.006 176.380 176.300 0.143 0.000 1.732 70 R CA -0.062 56.176 56.100 0.230 0.000 1.586 70 R CB 0.104 30.544 30.300 0.234 0.000 1.263 70 R HN 0.882 nan 8.270 nan 0.000 0.615 71 E N 0.982 121.244 120.200 0.102 0.000 2.318 71 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 71 E C -0.219 176.410 176.600 0.050 0.000 0.998 71 E CA 0.642 57.083 56.400 0.068 0.000 0.859 71 E CB 0.526 30.256 29.700 0.051 0.000 0.812 71 E HN 0.195 nan 8.360 nan 0.000 0.492 72 K N 0.323 120.754 120.400 0.053 0.000 2.464 72 K HA 0.215 4.535 4.320 -0.000 0.000 0.253 72 K C 0.033 176.653 176.600 0.035 0.000 0.933 72 K CA -0.437 55.872 56.287 0.037 0.000 0.801 72 K CB 2.072 34.592 32.500 0.033 0.000 1.271 72 K HN -0.197 nan 8.250 nan 0.000 0.430 73 K N 1.348 121.760 120.400 0.019 0.000 2.173 73 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 73 K C 0.522 177.130 176.600 0.013 0.000 1.046 73 K CA 1.960 58.253 56.287 0.010 0.000 0.929 73 K CB 0.312 32.817 32.500 0.008 0.000 0.720 73 K HN 0.447 nan 8.250 nan 0.000 0.453 74 E N -0.403 119.810 120.200 0.021 0.000 2.442 74 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 74 E C -0.117 176.506 176.600 0.039 0.000 1.030 74 E CA -0.049 56.362 56.400 0.018 0.000 0.869 74 E CB 0.847 30.553 29.700 0.011 0.000 0.857 74 E HN -0.016 nan 8.360 nan 0.000 0.505 75 S N -0.419 115.324 115.700 0.072 0.000 2.541 75 S HA 0.571 5.040 4.470 -0.000 0.000 0.280 75 S C -1.889 172.850 174.600 0.231 0.000 1.112 75 S CA -0.672 57.598 58.200 0.117 0.000 0.925 75 S CB 0.579 63.829 63.200 0.082 0.000 1.067 75 S HN 0.084 nan 8.310 nan 0.000 0.479 76 F N 6.168 126.154 119.950 0.059 0.000 2.931 76 F HA 0.487 5.014 4.527 -0.000 0.000 0.375 76 F C -2.735 173.234 175.800 0.281 0.000 1.243 76 F CA -2.087 55.982 58.000 0.115 0.000 1.206 76 F CB 1.315 40.361 39.000 0.077 0.000 1.643 76 F HN 0.295 nan 8.300 nan 0.000 0.593 77 P HA 0.295 nan 4.420 nan 0.000 0.275 77 P C -1.084 175.972 177.300 -0.406 0.000 1.227 77 P CA -0.265 62.781 63.100 -0.090 0.000 0.781 77 P CB 1.682 33.318 31.700 -0.107 0.000 0.906 78 L N 2.961 123.831 121.223 -0.587 0.000 2.349 78 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 78 L C -0.630 175.870 176.870 -0.618 0.000 0.996 78 L CA 0.059 54.344 54.840 -0.926 0.000 0.825 78 L CB 1.455 42.382 42.059 -1.885 0.000 1.243 78 L HN 0.222 nan 8.230 nan 0.000 0.412 79 T N 4.589 118.882 114.554 -0.435 0.000 2.749 79 T HA 0.467 4.817 4.350 -0.000 0.000 0.287 79 T C -0.377 174.228 174.700 -0.158 0.000 0.970 79 T CA -0.361 61.573 62.100 -0.277 0.000 0.980 79 T CB 1.158 69.892 68.868 -0.223 0.000 0.924 79 T HN 0.339 nan 8.240 nan 0.000 0.456 80 V N 5.123 124.941 119.914 -0.159 0.000 2.348 80 V HA 0.361 4.481 4.120 -0.000 0.000 0.270 80 V C 1.079 177.079 176.094 -0.156 0.000 1.037 80 V CA -0.822 61.402 62.300 -0.127 0.000 0.872 80 V CB 0.325 32.070 31.823 -0.129 0.000 1.002 80 V HN 1.080 nan 8.190 nan 0.000 0.464 81 T N 1.415 115.860 114.554 -0.181 0.000 2.849 81 T HA 0.306 4.656 4.350 -0.000 0.000 0.276 81 T C 0.490 175.108 174.700 -0.137 0.000 0.971 81 T CA -0.488 61.528 62.100 -0.140 0.000 0.949 81 T CB 1.091 69.886 68.868 -0.121 0.000 1.093 81 T HN 0.626 nan 8.240 nan 0.000 0.545 82 S N 0.810 116.452 115.700 -0.097 0.000 2.898 82 S HA 0.457 4.927 4.470 -0.000 0.000 0.324 82 S C 0.680 175.223 174.600 -0.094 0.000 1.171 82 S CA -0.543 57.609 58.200 -0.081 0.000 1.288 82 S CB -1.037 62.130 63.200 -0.055 0.000 1.490 82 S HN 0.994 nan 8.310 nan 0.000 0.570 83 A N 2.920 125.663 122.820 -0.127 0.000 3.637 83 A HA 0.606 4.926 4.320 -0.000 0.000 0.192 83 A C 0.741 178.255 177.584 -0.118 0.000 1.783 83 A CA -0.149 51.780 52.037 -0.179 0.000 1.891 83 A CB -0.314 18.484 19.000 -0.337 0.000 1.430 83 A HN 0.546 nan 8.150 nan 0.000 0.460 84 Q N -1.096 118.631 119.800 -0.122 0.000 2.173 84 Q HA 0.356 4.696 4.340 -0.000 0.000 0.186 84 Q C -0.431 175.543 176.000 -0.044 0.000 1.018 84 Q CA -0.032 55.737 55.803 -0.056 0.000 1.064 84 Q CB 0.464 29.190 28.738 -0.021 0.000 1.130 84 Q HN 0.357 nan 8.270 nan 0.000 0.553 85 K N 1.908 122.303 120.400 -0.009 0.000 2.965 85 K HA 0.211 4.531 4.320 -0.000 0.000 0.216 85 K C -0.819 175.801 176.600 0.032 0.000 1.164 85 K CA 0.044 56.336 56.287 0.008 0.000 1.153 85 K CB -0.447 32.060 32.500 0.011 0.000 1.045 85 K HN 0.623 nan 8.250 nan 0.000 0.460 86 N N -0.477 118.249 118.700 0.042 0.000 2.646 86 N HA 0.113 4.853 4.740 -0.000 0.000 0.296 86 N C -2.128 173.457 175.510 0.126 0.000 1.886 86 N CA -0.818 52.281 53.050 0.080 0.000 0.855 86 N CB 1.014 39.550 38.487 0.081 0.000 1.336 86 N HN -0.101 nan 8.380 nan 0.000 0.496 87 P HA -0.010 nan 4.420 nan 0.000 0.225 87 P C 0.286 177.769 177.300 0.305 0.000 1.156 87 P CA 0.686 63.915 63.100 0.216 0.000 0.787 87 P CB -0.117 31.645 31.700 0.104 0.000 0.802 88 T N 1.550 116.235 114.554 0.218 0.000 2.792 88 T HA 0.375 4.725 4.350 -0.000 0.000 0.286 88 T C 0.388 175.218 174.700 0.216 0.000 0.970 88 T CA 0.703 62.946 62.100 0.238 0.000 1.187 88 T CB -0.184 68.802 68.868 0.196 0.000 0.915 88 T HN 0.283 nan 8.240 nan 0.000 0.529 89 A N 3.640 126.611 122.820 0.251 0.000 2.540 89 A HA 0.643 4.962 4.320 -0.000 0.000 0.291 89 A C -1.576 176.124 177.584 0.193 0.000 1.083 89 A CA -0.952 51.132 52.037 0.079 0.000 0.650 89 A CB 0.797 19.637 19.000 -0.267 0.000 1.292 89 A HN 0.700 nan 8.150 nan 0.000 0.435 90 F N 1.178 121.106 119.950 -0.037 0.000 2.411 90 F HA 0.651 5.178 4.527 -0.000 0.000 0.355 90 F C -1.078 174.703 175.800 -0.032 0.000 1.117 90 F CA -0.064 57.959 58.000 0.037 0.000 1.139 90 F CB 0.514 39.530 39.000 0.027 0.000 1.120 90 F HN 0.490 nan 8.300 nan 0.000 0.493 91 Y N 6.425 126.629 120.300 -0.160 0.000 2.352 91 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 91 Y C -0.764 175.070 175.900 -0.111 0.000 0.992 91 Y CA -0.795 57.308 58.100 0.005 0.000 1.100 91 Y CB 1.595 40.131 38.460 0.128 0.000 1.192 91 Y HN 0.408 nan 8.280 nan 0.000 0.458 92 L N 3.643 124.987 121.223 0.202 0.000 2.381 92 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 92 L C -0.832 176.103 176.870 0.108 0.000 0.988 92 L CA -0.574 54.320 54.840 0.091 0.000 0.824 92 L CB 1.756 43.902 42.059 0.146 0.000 1.263 92 L HN 0.700 nan 8.230 nan 0.000 0.410 93 c N 3.118 121.528 118.600 -0.315 0.000 2.365 93 c HA 0.966 5.536 4.570 -0.000 0.000 0.349 93 c C 0.264 174.161 174.090 -0.322 0.000 1.191 93 c CA -0.160 55.767 56.329 -0.671 0.000 2.114 93 c CB 0.795 42.603 42.510 -1.170 0.000 2.367 93 c HN 0.934 nan 8.230 nan 0.000 0.530 94 A N 2.987 125.622 122.820 -0.308 0.000 2.566 94 A HA 0.938 5.258 4.320 -0.000 0.000 0.292 94 A C -0.559 176.993 177.584 -0.052 0.000 1.112 94 A CA -0.078 51.747 52.037 -0.353 0.000 0.707 94 A CB 1.538 19.951 19.000 -0.979 0.000 1.302 94 A HN 1.546 nan 8.150 nan 0.000 0.409 95 S N -0.436 115.299 115.700 0.057 0.000 2.697 95 S HA 0.934 5.404 4.470 -0.000 0.000 0.289 95 S C -0.540 174.209 174.600 0.250 0.000 1.149 95 S CA 0.026 58.372 58.200 0.243 0.000 0.850 95 S CB 1.547 64.942 63.200 0.325 0.000 1.151 95 S HN 2.064 nan 8.310 nan 0.000 0.491 96 S N -0.263 115.475 115.700 0.063 0.000 2.541 96 S HA 0.529 4.999 4.470 -0.000 0.000 0.271 96 S C 0.904 175.027 174.600 -0.795 0.000 1.133 96 S CA -0.194 57.790 58.200 -0.360 0.000 0.876 96 S CB 1.131 64.294 63.200 -0.061 0.000 1.105 96 S HN 1.477 nan 8.310 nan 0.000 0.470 97 S N 1.254 116.286 115.700 -1.112 0.000 2.381 97 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 97 S C 0.736 175.267 174.600 -0.116 0.000 1.052 97 S CA 1.339 59.306 58.200 -0.389 0.000 1.068 97 S CB -0.824 62.327 63.200 -0.081 0.000 0.918 97 S HN 1.089 nan 8.310 nan 0.000 0.448 98 R N 1.086 121.561 120.500 -0.041 0.000 2.686 98 R HA 0.610 4.950 4.340 -0.000 0.000 0.283 98 R C -0.458 175.895 176.300 0.088 0.000 0.978 98 R CA -0.258 55.852 56.100 0.016 0.000 0.897 98 R CB 1.391 31.690 30.300 -0.001 0.000 1.192 98 R HN 0.208 nan 8.270 nan 0.000 0.457 99 S N 1.789 117.559 115.700 0.117 0.000 2.599 99 S HA -0.052 4.418 4.470 -0.000 0.000 0.303 99 S C 0.319 175.013 174.600 0.156 0.000 1.267 99 S CA 0.481 58.801 58.200 0.201 0.000 1.055 99 S CB 0.269 63.587 63.200 0.197 0.000 0.790 99 S HN 0.989 nan 8.310 nan 0.000 0.500 100 S N 0.019 115.799 115.700 0.134 0.000 2.596 100 S HA -0.197 4.273 4.470 -0.000 0.000 0.260 100 S C -0.138 174.509 174.600 0.078 0.000 1.282 100 S CA 1.302 59.542 58.200 0.067 0.000 1.357 100 S CB -2.166 61.081 63.200 0.078 0.000 1.674 100 S HN 0.964 nan 8.310 nan 0.000 0.641 101 Y N 2.875 123.142 120.300 -0.055 0.000 2.518 101 Y HA 0.506 5.056 4.550 -0.000 0.000 0.332 101 Y C 0.541 176.378 175.900 -0.104 0.000 1.276 101 Y CA -0.998 57.062 58.100 -0.066 0.000 1.418 101 Y CB 0.450 38.880 38.460 -0.049 0.000 1.527 101 Y HN 0.325 nan 8.280 nan 0.000 0.549 102 E N 1.620 121.236 120.200 -0.974 0.000 2.452 102 E HA 0.032 4.381 4.350 -0.000 0.000 0.261 102 E C -1.306 175.089 176.600 -0.342 0.000 0.987 102 E CA -0.071 55.958 56.400 -0.619 0.000 0.926 102 E CB 0.267 29.556 29.700 -0.686 0.000 0.934 102 E HN 0.523 nan 8.360 nan 0.000 0.452 103 Q N 2.031 121.629 119.800 -0.337 0.000 2.274 103 Q HA 0.297 4.637 4.340 -0.000 0.000 0.260 103 Q C -1.383 174.441 176.000 -0.293 0.000 0.974 103 Q CA -0.727 54.917 55.803 -0.265 0.000 0.876 103 Q CB 1.547 30.036 28.738 -0.415 0.000 1.297 103 Q HN 0.544 nan 8.270 nan 0.000 0.446 104 Y N 1.233 121.503 120.300 -0.050 0.000 2.331 104 Y HA 0.347 4.897 4.550 -0.000 0.000 0.338 104 Y C -0.490 175.359 175.900 -0.084 0.000 0.976 104 Y CA -0.605 57.513 58.100 0.030 0.000 1.137 104 Y CB 0.768 39.272 38.460 0.074 0.000 1.172 104 Y HN 0.504 nan 8.280 nan 0.000 0.478 105 F N 1.281 121.278 119.950 0.079 0.000 2.371 105 F HA 0.555 5.082 4.527 -0.000 0.000 0.329 105 F C 1.107 176.917 175.800 0.017 0.000 1.107 105 F CA -0.434 57.577 58.000 0.018 0.000 1.137 105 F CB 0.871 39.847 39.000 -0.039 0.000 1.214 105 F HN 0.555 nan 8.300 nan 0.000 0.536 106 G N 1.229 110.106 108.800 0.128 0.000 2.588 106 G HA2 0.329 4.289 3.960 -0.000 0.000 0.281 106 G HA3 0.329 4.289 3.960 -0.000 0.000 0.281 106 G C -1.847 173.102 174.900 0.081 0.000 1.236 106 G CA -1.022 44.111 45.100 0.055 0.000 0.969 106 G HN 0.474 nan 8.290 nan 0.000 0.504 107 P HA 0.117 nan 4.420 nan 0.000 0.230 107 P C 0.868 178.211 177.300 0.072 0.000 1.158 107 P CA 1.254 64.393 63.100 0.065 0.000 0.769 107 P CB 0.044 31.763 31.700 0.032 0.000 0.807 108 G N -0.767 108.000 108.800 -0.055 0.000 2.719 108 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 108 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 108 G C -0.856 173.951 174.900 -0.155 0.000 1.201 108 G CA -0.730 44.180 45.100 -0.318 0.000 0.768 108 G HN 0.153 nan 8.290 nan 0.000 0.629 109 T N 2.566 117.015 114.554 -0.174 0.000 2.807 109 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 109 T C 0.419 175.206 174.700 0.145 0.000 0.993 109 T CA -0.708 61.392 62.100 -0.000 0.000 0.970 109 T CB 1.337 70.241 68.868 0.061 0.000 0.950 109 T HN 0.602 nan 8.240 nan 0.000 0.441 110 R N 2.635 123.235 120.500 0.167 0.000 2.205 110 R HA 0.368 4.708 4.340 -0.000 0.000 0.342 110 R C -0.859 175.606 176.300 0.275 0.000 1.058 110 R CA -0.715 55.557 56.100 0.286 0.000 0.904 110 R CB 0.659 31.026 30.300 0.112 0.000 1.089 110 R HN 0.378 nan 8.270 nan 0.000 0.471 111 L N 2.589 124.047 121.223 0.392 0.000 2.287 111 L HA 0.376 4.716 4.340 -0.000 0.000 0.287 111 L C -0.689 176.408 176.870 0.377 0.000 1.022 111 L CA 0.121 55.174 54.840 0.356 0.000 0.814 111 L CB 1.995 44.214 42.059 0.267 0.000 1.217 111 L HN 0.383 nan 8.230 nan 0.000 0.420 112 T N 4.381 119.158 114.554 0.373 0.000 2.823 112 T HA 0.617 4.967 4.350 -0.000 0.000 0.279 112 T C -0.734 173.976 174.700 0.017 0.000 0.998 112 T CA -0.426 61.812 62.100 0.229 0.000 0.994 112 T CB 1.662 70.636 68.868 0.177 0.000 0.960 112 T HN 0.349 nan 8.240 nan 0.000 0.448 113 V N 2.916 122.837 119.914 0.011 0.000 2.378 113 V HA 0.483 4.603 4.120 -0.000 0.000 0.288 113 V C 0.484 176.555 176.094 -0.038 0.000 1.016 113 V CA -0.685 61.556 62.300 -0.099 0.000 0.840 113 V CB 1.678 33.488 31.823 -0.021 0.000 0.994 113 V HN 0.964 nan 8.190 nan 0.000 0.431 114 T N 2.443 116.904 114.554 -0.156 0.000 2.934 114 T HA 0.281 4.630 4.350 -0.000 0.000 0.283 114 T C 0.934 175.662 174.700 0.046 0.000 1.005 114 T CA -0.432 61.712 62.100 0.073 0.000 1.041 114 T CB 1.308 70.306 68.868 0.217 0.000 1.042 114 T HN 0.752 nan 8.240 nan 0.000 0.505 115 E N 1.202 121.448 120.200 0.077 0.000 2.371 115 E HA 0.098 4.448 4.350 -0.000 0.000 0.194 115 E C -0.224 176.409 176.600 0.055 0.000 1.012 115 E CA 0.534 56.961 56.400 0.046 0.000 0.860 115 E CB 0.342 30.061 29.700 0.031 0.000 0.811 115 E HN 0.600 nan 8.360 nan 0.000 0.502 116 D N -1.332 119.127 120.400 0.099 0.000 2.787 116 D HA 0.101 4.741 4.640 -0.000 0.000 0.215 116 D C 0.445 176.872 176.300 0.212 0.000 1.246 116 D CA -0.372 53.697 54.000 0.115 0.000 0.798 116 D CB 0.846 41.694 40.800 0.080 0.000 1.649 116 D HN -0.204 nan 8.370 nan 0.000 0.507 117 L N 1.947 123.312 121.223 0.236 0.000 2.450 117 L HA -0.076 4.264 4.340 -0.000 0.000 0.224 117 L C 1.680 178.779 176.870 0.381 0.000 1.149 117 L CA 0.637 55.699 54.840 0.370 0.000 0.816 117 L CB -0.319 41.963 42.059 0.373 0.000 0.932 117 L HN 0.257 nan 8.230 nan 0.000 0.449 118 K N -0.088 120.450 120.400 0.231 0.000 2.442 118 K HA -0.056 4.264 4.320 -0.000 0.000 0.198 118 K C 1.288 177.980 176.600 0.152 0.000 1.042 118 K CA 0.599 56.985 56.287 0.166 0.000 0.958 118 K CB -0.481 32.040 32.500 0.035 0.000 0.766 118 K HN 0.297 nan 8.250 nan 0.000 0.474 119 N N 0.269 119.102 118.700 0.220 0.000 2.412 119 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 119 N C -0.251 175.486 175.510 0.378 0.000 1.101 119 N CA 0.108 53.306 53.050 0.246 0.000 0.881 119 N CB 0.288 38.823 38.487 0.080 0.000 0.969 119 N HN -0.124 nan 8.380 nan 0.000 0.459 120 V N 2.041 122.107 119.914 0.254 0.000 2.455 120 V HA 0.248 4.368 4.120 -0.000 0.000 0.273 120 V C -0.357 175.633 176.094 -0.174 0.000 1.045 120 V CA -0.125 62.299 62.300 0.207 0.000 0.976 120 V CB -0.302 31.557 31.823 0.060 0.000 0.993 120 V HN -0.033 nan 8.190 nan 0.000 0.475 121 F N 6.432 126.474 119.950 0.153 0.000 2.551 121 F HA 0.582 5.109 4.527 -0.000 0.000 0.316 121 F C -2.120 173.462 175.800 -0.364 0.000 1.089 121 F CA -2.572 55.409 58.000 -0.031 0.000 0.915 121 F CB 2.375 41.377 39.000 0.004 0.000 1.186 121 F HN 0.311 nan 8.300 nan 0.000 0.456 122 P HA 0.187 nan 4.420 nan 0.000 0.274 122 P C -2.729 174.276 177.300 -0.491 0.000 1.246 122 P CA -1.598 60.884 63.100 -1.029 0.000 0.795 122 P CB 0.184 31.567 31.700 -0.527 0.000 1.006 123 P HA 0.236 nan 4.420 nan 0.000 0.274 123 P C -0.439 176.816 177.300 -0.075 0.000 1.231 123 P CA 0.097 63.136 63.100 -0.101 0.000 0.790 123 P CB 0.685 32.298 31.700 -0.146 0.000 0.951 124 E N 0.231 120.433 120.200 0.002 0.000 2.231 124 E HA 0.428 4.778 4.350 -0.000 0.000 0.277 124 E C -0.840 175.768 176.600 0.013 0.000 0.999 124 E CA -0.851 55.547 56.400 -0.002 0.000 0.827 124 E CB 1.285 30.992 29.700 0.011 0.000 1.101 124 E HN 0.134 nan 8.360 nan 0.000 0.393 125 V N 2.070 121.977 119.914 -0.012 0.000 2.588 125 V HA 0.762 4.882 4.120 -0.000 0.000 0.304 125 V C -0.574 175.508 176.094 -0.020 0.000 1.042 125 V CA -0.604 61.686 62.300 -0.017 0.000 0.877 125 V CB 1.544 33.330 31.823 -0.062 0.000 0.996 125 V HN 0.775 nan 8.190 nan 0.000 0.425 126 A N 4.044 126.868 122.820 0.007 0.000 2.498 126 A HA 0.951 5.271 4.320 -0.000 0.000 0.298 126 A C -1.421 176.147 177.584 -0.026 0.000 1.075 126 A CA -0.640 51.358 52.037 -0.065 0.000 0.714 126 A CB 2.246 21.159 19.000 -0.145 0.000 1.299 126 A HN 0.635 nan 8.150 nan 0.000 0.407 127 V N 1.198 121.026 119.914 -0.144 0.000 2.540 127 V HA 0.574 4.694 4.120 -0.000 0.000 0.302 127 V C -1.452 174.542 176.094 -0.167 0.000 1.035 127 V CA -0.264 62.053 62.300 0.028 0.000 0.873 127 V CB 1.374 33.263 31.823 0.110 0.000 0.992 127 V HN 0.697 nan 8.190 nan 0.000 0.428 128 F N 2.366 122.366 119.950 0.083 0.000 2.444 128 F HA 0.492 5.019 4.527 0.000 0.000 0.342 128 F C 0.686 176.463 175.800 -0.038 0.000 1.121 128 F CA -0.649 57.368 58.000 0.028 0.000 0.997 128 F CB 1.390 40.401 39.000 0.017 0.000 1.130 128 F HN 0.439 nan 8.300 nan 0.000 0.454 129 E N 3.923 124.156 120.200 0.056 0.000 2.354 129 E HA 0.234 4.584 4.350 -0.000 0.000 0.269 129 E C -2.259 174.168 176.600 -0.288 0.000 1.036 129 E CA -1.826 54.488 56.400 -0.143 0.000 0.876 129 E CB 0.456 30.185 29.700 0.049 0.000 1.009 129 E HN 0.262 nan 8.360 nan 0.000 0.416 130 P HA -0.071 nan 4.420 nan 0.000 0.265 130 P C -0.589 176.518 177.300 -0.322 0.000 1.193 130 P CA 0.073 62.846 63.100 -0.545 0.000 0.765 130 P CB 0.488 31.653 31.700 -0.891 0.000 0.823 131 S N 2.585 118.176 115.700 -0.182 0.000 2.537 131 S HA -0.002 4.468 4.470 -0.000 0.000 0.286 131 S C 1.445 175.996 174.600 -0.082 0.000 1.299 131 S CA -0.368 57.775 58.200 -0.094 0.000 1.067 131 S CB 0.518 63.680 63.200 -0.063 0.000 0.864 131 S HN 0.531 nan 8.310 nan 0.000 0.494 132 E N 5.025 125.209 120.200 -0.028 0.000 2.097 132 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 132 E C 2.000 178.605 176.600 0.009 0.000 1.000 132 E CA 1.791 58.197 56.400 0.011 0.000 0.804 132 E CB -1.519 28.206 29.700 0.042 0.000 0.740 132 E HN 0.872 nan 8.360 nan 0.000 0.454 133 A N 1.761 124.579 122.820 -0.003 0.000 1.927 133 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 133 A C 2.220 179.812 177.584 0.014 0.000 1.185 133 A CA 2.236 54.270 52.037 -0.006 0.000 0.639 133 A CB -0.813 18.169 19.000 -0.031 0.000 0.820 133 A HN 0.478 nan 8.150 nan 0.000 0.451 134 E N -0.527 119.670 120.200 -0.004 0.000 2.150 134 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 134 E C 1.918 178.536 176.600 0.030 0.000 0.985 134 E CA 0.990 57.398 56.400 0.015 0.000 0.814 134 E CB -0.173 29.503 29.700 -0.041 0.000 0.752 134 E HN 0.716 nan 8.360 nan 0.000 0.466 135 I N 0.937 121.515 120.570 0.012 0.000 2.252 135 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 135 I C 2.582 178.731 176.117 0.054 0.000 1.102 135 I CA 1.411 62.729 61.300 0.030 0.000 1.385 135 I CB -0.200 37.829 38.000 0.049 0.000 1.064 135 I HN 0.154 nan 8.210 nan 0.000 0.414 136 S N -1.071 114.670 115.700 0.068 0.000 2.446 136 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 136 S C 1.900 176.558 174.600 0.096 0.000 1.016 136 S CA 0.586 58.829 58.200 0.072 0.000 0.943 136 S CB -0.438 62.802 63.200 0.067 0.000 0.786 136 S HN 0.479 nan 8.310 nan 0.000 0.508 137 H N 2.182 121.252 119.070 -0.000 0.000 2.403 137 H HA 0.093 4.649 4.556 -0.000 0.000 0.298 137 H C 2.151 177.476 175.328 -0.004 0.000 1.059 137 H CA 2.076 58.121 56.048 -0.004 0.000 1.363 137 H CB -0.092 29.664 29.762 -0.010 0.000 1.410 137 H HN 0.586 nan 8.280 nan 0.000 0.528 138 T N -3.436 111.108 114.554 -0.017 0.000 2.975 138 T HA 0.102 4.452 4.350 -0.000 0.000 0.257 138 T C 0.677 175.355 174.700 -0.036 0.000 1.003 138 T CA 0.234 62.289 62.100 -0.076 0.000 0.932 138 T CB 0.365 69.214 68.868 -0.031 0.000 1.087 138 T HN 0.309 nan 8.240 nan 0.000 0.512 139 Q N -0.170 119.629 119.800 -0.002 0.000 2.284 139 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 139 Q C -0.236 175.780 176.000 0.026 0.000 0.682 139 Q CA 1.510 57.324 55.803 0.017 0.000 1.401 139 Q CB -1.681 27.062 28.738 0.008 0.000 1.643 139 Q HN 0.667 nan 8.270 nan 0.000 0.717 140 K N -0.187 120.217 120.400 0.006 0.000 2.245 140 K HA 0.792 5.112 4.320 -0.000 0.000 0.234 140 K C -0.431 176.152 176.600 -0.028 0.000 1.021 140 K CA 0.065 56.351 56.287 -0.002 0.000 0.898 140 K CB 1.641 34.127 32.500 -0.024 0.000 1.163 140 K HN 0.116 nan 8.250 nan 0.000 0.459 141 A N 1.096 123.875 122.820 -0.068 0.000 2.604 141 A HA 0.286 4.606 4.320 -0.000 0.000 0.285 141 A C -1.088 176.349 177.584 -0.244 0.000 1.095 141 A CA -0.776 51.154 52.037 -0.179 0.000 0.842 141 A CB 0.684 19.548 19.000 -0.227 0.000 1.385 141 A HN 0.515 nan 8.150 nan 0.000 0.404 142 T N 3.117 117.530 114.554 -0.235 0.000 2.794 142 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 142 T C 0.077 174.601 174.700 -0.293 0.000 0.949 142 T CA 0.142 62.101 62.100 -0.234 0.000 1.101 142 T CB 0.311 69.086 68.868 -0.154 0.000 0.905 142 T HN 0.405 nan 8.240 nan 0.000 0.516 143 L N 3.355 124.387 121.223 -0.318 0.000 2.343 143 L HA 0.614 4.954 4.340 -0.000 0.000 0.275 143 L C -0.129 176.738 176.870 -0.006 0.000 1.056 143 L CA -0.689 54.019 54.840 -0.219 0.000 0.804 143 L CB 1.417 43.303 42.059 -0.288 0.000 1.203 143 L HN 0.361 nan 8.230 nan 0.000 0.440 144 V N 1.150 121.180 119.914 0.194 0.000 2.555 144 V HA 0.354 4.474 4.120 -0.000 0.000 0.302 144 V C -0.706 175.692 176.094 0.506 0.000 1.038 144 V CA -0.679 61.802 62.300 0.302 0.000 0.887 144 V CB 1.900 33.782 31.823 0.098 0.000 0.991 144 V HN 0.881 nan 8.190 nan 0.000 0.434 145 c N 6.858 125.758 118.600 0.500 0.000 2.281 145 c HA 0.688 5.258 4.570 -0.000 0.000 0.325 145 c C -0.334 173.872 174.090 0.193 0.000 1.282 145 c CA -0.537 55.944 56.329 0.254 0.000 1.640 145 c CB -0.537 41.882 42.510 -0.151 0.000 2.288 145 c HN 0.868 nan 8.230 nan 0.000 0.507 146 L N 5.953 127.318 121.223 0.236 0.000 2.298 146 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 146 L C 0.326 177.284 176.870 0.148 0.000 1.013 146 L CA -0.141 54.811 54.840 0.186 0.000 0.824 146 L CB 1.389 43.588 42.059 0.235 0.000 1.221 146 L HN 0.844 nan 8.230 nan 0.000 0.418 147 A N 2.630 125.531 122.820 0.134 0.000 2.258 147 A HA 0.718 5.038 4.320 -0.000 0.000 0.316 147 A C -0.057 177.693 177.584 0.276 0.000 1.279 147 A CA -0.400 51.722 52.037 0.143 0.000 0.876 147 A CB 0.772 19.808 19.000 0.059 0.000 1.170 147 A HN 0.632 nan 8.150 nan 0.000 0.520 148 T N -0.941 113.745 114.554 0.221 0.000 2.907 148 T HA 0.666 5.016 4.350 -0.000 0.000 0.292 148 T C 0.666 175.446 174.700 0.134 0.000 1.043 148 T CA 0.050 62.248 62.100 0.163 0.000 1.003 148 T CB 1.501 70.418 68.868 0.081 0.000 1.084 148 T HN 2.326 nan 8.240 nan 0.000 0.483 149 G N 1.433 110.235 108.800 0.004 0.000 2.137 149 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.237 149 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.237 149 G C -0.198 174.703 174.900 0.000 0.000 1.002 149 G CA 0.118 45.174 45.100 -0.074 0.000 0.702 149 G HN 1.370 nan 8.290 nan 0.000 0.515 150 F N -0.833 119.146 119.950 0.048 0.000 2.422 150 F HA 0.848 5.375 4.527 -0.000 0.000 0.333 150 F C -0.296 175.713 175.800 0.349 0.000 1.095 150 F CA -2.513 55.531 58.000 0.074 0.000 1.038 150 F CB 1.212 40.179 39.000 -0.055 0.000 1.156 150 F HN 0.168 nan 8.300 nan 0.000 0.483 151 Y N 4.380 124.937 120.300 0.428 0.000 2.441 151 Y HA 0.532 5.082 4.550 -0.000 0.000 0.334 151 Y C -2.922 173.231 175.900 0.422 0.000 1.061 151 Y CA -2.536 55.826 58.100 0.436 0.000 1.032 151 Y CB 2.481 41.133 38.460 0.319 0.000 1.266 151 Y HN 0.535 nan 8.280 nan 0.000 0.441 152 P HA 0.079 nan 4.420 nan 0.000 0.277 152 P C -0.592 176.754 177.300 0.078 0.000 1.271 152 P CA -0.120 62.631 63.100 -0.582 0.000 0.795 152 P CB 0.985 32.178 31.700 -0.846 0.000 1.101 153 D N -0.645 119.739 120.400 -0.028 0.000 2.941 153 D HA -0.056 4.584 4.640 -0.000 0.000 0.236 153 D C -0.511 175.904 176.300 0.193 0.000 1.147 153 D CA 0.210 54.231 54.000 0.035 0.000 0.975 153 D CB -1.591 38.801 40.800 -0.680 0.000 1.162 153 D HN 0.313 nan 8.370 nan 0.000 0.444 154 H N 0.048 119.134 119.070 0.028 0.000 2.539 154 H HA 0.400 4.956 4.556 -0.000 0.000 0.247 154 H C -0.414 174.711 175.328 -0.339 0.000 1.363 154 H CA -1.067 54.797 56.048 -0.306 0.000 1.371 154 H CB 0.648 30.134 29.762 -0.460 0.000 1.438 154 H HN 0.081 nan 8.280 nan 0.000 0.523 155 V N -0.125 119.718 119.914 -0.118 0.000 3.114 155 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 155 V C -0.686 175.409 176.094 0.001 0.000 1.168 155 V CA -1.070 61.161 62.300 -0.115 0.000 1.015 155 V CB 2.932 34.526 31.823 -0.381 0.000 1.050 155 V HN 0.504 nan 8.190 nan 0.000 0.433 156 E N 1.858 122.075 120.200 0.029 0.000 2.241 156 E HA 0.624 4.974 4.350 -0.000 0.000 0.263 156 E C -1.418 175.194 176.600 0.020 0.000 0.882 156 E CA -0.436 56.011 56.400 0.079 0.000 0.769 156 E CB 2.688 32.495 29.700 0.178 0.000 1.185 156 E HN 0.803 nan 8.360 nan 0.000 0.415 157 L N 2.594 123.823 121.223 0.010 0.000 2.317 157 L HA 0.659 4.998 4.340 -0.000 0.000 0.281 157 L C -0.939 175.927 176.870 -0.007 0.000 1.024 157 L CA -0.204 54.615 54.840 -0.035 0.000 0.810 157 L CB 1.137 43.154 42.059 -0.071 0.000 1.240 157 L HN 0.692 nan 8.230 nan 0.000 0.427 158 S N 1.663 117.354 115.700 -0.015 0.000 2.564 158 S HA 0.608 5.077 4.470 -0.000 0.000 0.274 158 S C -1.584 173.015 174.600 -0.002 0.000 1.124 158 S CA -0.836 57.369 58.200 0.009 0.000 0.869 158 S CB 1.071 64.343 63.200 0.119 0.000 1.105 158 S HN 0.593 nan 8.310 nan 0.000 0.472 159 W N 0.280 121.525 121.300 -0.091 0.000 2.627 159 W HA 0.736 5.396 4.660 -0.000 0.000 0.339 159 W C -1.481 174.923 176.519 -0.192 0.000 1.058 159 W CA -0.133 57.227 57.345 0.024 0.000 1.223 159 W CB 1.511 30.976 29.460 0.007 0.000 1.389 159 W HN 0.700 nan 8.180 nan 0.000 0.541 160 W N 2.188 123.674 121.300 0.309 0.000 2.957 160 W HA 0.627 5.286 4.660 -0.000 0.000 0.336 160 W C -1.450 175.168 176.519 0.166 0.000 1.087 160 W CA -0.952 56.490 57.345 0.161 0.000 1.235 160 W CB 1.234 30.744 29.460 0.084 0.000 1.399 160 W HN -0.140 nan 8.180 nan 0.000 0.480 161 V N 3.968 124.031 119.914 0.249 0.000 2.569 161 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 161 V C -0.342 175.784 176.094 0.054 0.000 1.044 161 V CA -1.433 60.920 62.300 0.089 0.000 0.874 161 V CB 1.561 33.438 31.823 0.091 0.000 1.002 161 V HN 0.671 nan 8.190 nan 0.000 0.424 162 N N 3.636 122.319 118.700 -0.029 0.000 2.705 162 N HA -0.203 4.537 4.740 -0.000 0.000 0.255 162 N C 1.146 176.667 175.510 0.018 0.000 1.008 162 N CA 1.514 54.541 53.050 -0.038 0.000 0.742 162 N CB -1.013 37.468 38.487 -0.011 0.000 0.906 162 N HN 1.674 nan 8.380 nan 0.000 0.541 163 G N -1.547 107.282 108.800 0.049 0.000 2.179 163 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 163 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 163 G C -0.110 174.961 174.900 0.284 0.000 1.010 163 G CA 0.874 46.044 45.100 0.118 0.000 0.736 163 G HN 0.539 nan 8.290 nan 0.000 0.513 164 K N 0.177 120.766 120.400 0.315 0.000 2.513 164 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 164 K C -0.354 176.214 176.600 -0.053 0.000 0.939 164 K CA -0.687 55.710 56.287 0.184 0.000 0.793 164 K CB 1.807 34.351 32.500 0.073 0.000 1.241 164 K HN 0.346 nan 8.250 nan 0.000 0.431 165 E N 2.158 122.072 120.200 -0.477 0.000 2.360 165 E HA 0.200 4.550 4.350 -0.000 0.000 0.269 165 E C -0.448 175.890 176.600 -0.437 0.000 1.022 165 E CA -0.503 55.339 56.400 -0.931 0.000 0.887 165 E CB 0.833 29.736 29.700 -1.329 0.000 0.990 165 E HN 0.332 nan 8.360 nan 0.000 0.426 166 V N 2.009 121.683 119.914 -0.400 0.000 2.628 166 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 166 V C -0.391 175.513 176.094 -0.316 0.000 1.045 166 V CA -0.391 61.779 62.300 -0.218 0.000 0.905 166 V CB 1.651 33.414 31.823 -0.101 0.000 0.997 166 V HN 0.853 nan 8.190 nan 0.000 0.436 167 H N 1.174 120.197 119.070 -0.078 0.000 2.927 167 H HA 0.346 4.902 4.556 -0.000 0.000 0.255 167 H C 1.420 176.719 175.328 -0.049 0.000 0.974 167 H CA 0.840 56.858 56.048 -0.049 0.000 1.199 167 H CB 0.838 30.569 29.762 -0.050 0.000 1.447 167 H HN 0.752 nan 8.280 nan 0.000 0.467 168 S N 0.123 115.844 115.700 0.036 0.000 2.531 168 S HA 0.344 4.814 4.470 -0.000 0.000 0.279 168 S C 1.280 175.843 174.600 -0.062 0.000 1.305 168 S CA 0.659 58.850 58.200 -0.015 0.000 1.058 168 S CB 0.038 63.215 63.200 -0.038 0.000 0.899 168 S HN 0.799 nan 8.310 nan 0.000 0.493 169 G N 2.819 111.583 108.800 -0.060 0.000 2.136 169 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.242 169 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.242 169 G C -0.065 174.758 174.900 -0.129 0.000 0.989 169 G CA 0.146 45.190 45.100 -0.093 0.000 0.682 169 G HN 0.948 nan 8.290 nan 0.000 0.522 170 V N 0.243 120.105 119.914 -0.086 0.000 2.513 170 V HA 0.822 4.942 4.120 -0.000 0.000 0.299 170 V C 0.242 176.347 176.094 0.018 0.000 1.035 170 V CA 0.131 62.387 62.300 -0.073 0.000 0.889 170 V CB 1.961 33.785 31.823 0.002 0.000 0.988 170 V HN 0.658 nan 8.190 nan 0.000 0.440 171 S N 2.987 118.719 115.700 0.054 0.000 2.736 171 S HA 0.568 5.038 4.470 -0.000 0.000 0.285 171 S C -0.543 174.135 174.600 0.130 0.000 1.163 171 S CA -0.395 57.853 58.200 0.079 0.000 1.025 171 S CB 1.365 64.589 63.200 0.039 0.000 1.030 171 S HN 0.775 nan 8.310 nan 0.000 0.486 172 T N 3.897 118.530 114.554 0.131 0.000 2.859 172 T HA 0.359 4.709 4.350 -0.000 0.000 0.281 172 T C -0.879 173.878 174.700 0.094 0.000 1.005 172 T CA -0.665 61.516 62.100 0.135 0.000 1.025 172 T CB 0.839 69.787 68.868 0.133 0.000 0.977 172 T HN 0.588 nan 8.240 nan 0.000 0.458 173 D N 4.637 125.092 120.400 0.092 0.000 2.531 173 D HA 0.016 4.656 4.640 -0.000 0.000 0.239 173 D C -0.967 175.373 176.300 0.066 0.000 1.144 173 D CA -1.216 52.829 54.000 0.075 0.000 0.869 173 D CB 0.903 41.753 40.800 0.083 0.000 1.160 173 D HN 0.293 nan 8.370 nan 0.000 0.484 174 P HA -0.163 nan 4.420 nan 0.000 0.215 174 P C 0.107 177.428 177.300 0.034 0.000 1.157 174 P CA 1.371 64.491 63.100 0.034 0.000 0.868 174 P CB 0.488 32.200 31.700 0.019 0.000 0.788 175 Q N -0.483 119.342 119.800 0.042 0.000 2.399 175 Q HA 0.488 4.828 4.340 -0.000 0.000 0.276 175 Q C -2.412 173.634 176.000 0.076 0.000 1.098 175 Q CA -2.139 53.692 55.803 0.046 0.000 0.827 175 Q CB 1.097 29.858 28.738 0.039 0.000 1.386 175 Q HN 0.092 nan 8.270 nan 0.000 0.443 176 P HA 0.266 nan 4.420 nan 0.000 0.278 176 P C -0.963 176.438 177.300 0.168 0.000 1.266 176 P CA -0.428 62.755 63.100 0.139 0.000 0.807 176 P CB 0.931 32.692 31.700 0.102 0.000 1.094 177 L N 0.552 121.875 121.223 0.168 0.000 2.325 177 L HA 0.404 4.744 4.340 -0.000 0.000 0.279 177 L C 0.914 177.863 176.870 0.131 0.000 1.054 177 L CA -0.851 54.065 54.840 0.127 0.000 0.804 177 L CB 0.797 42.891 42.059 0.058 0.000 1.200 177 L HN 0.297 nan 8.230 nan 0.000 0.436 178 K N 1.970 122.401 120.400 0.051 0.000 2.316 178 K HA 0.074 4.393 4.320 -0.000 0.000 0.289 178 K C 0.693 177.203 176.600 -0.150 0.000 1.070 178 K CA -0.076 56.125 56.287 -0.144 0.000 0.928 178 K CB 0.794 33.235 32.500 -0.099 0.000 1.039 178 K HN 0.521 nan 8.250 nan 0.000 0.480 179 E N 2.328 122.396 120.200 -0.221 0.000 2.265 179 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 179 E C -0.217 176.298 176.600 -0.141 0.000 0.996 179 E CA 0.859 57.161 56.400 -0.164 0.000 0.832 179 E CB 0.129 29.716 29.700 -0.190 0.000 0.756 179 E HN 0.534 nan 8.360 nan 0.000 0.491 180 Q N -1.470 118.235 119.800 -0.158 0.000 3.345 180 Q HA 0.185 4.525 4.340 -0.000 0.000 0.204 180 Q C -2.616 173.319 176.000 -0.107 0.000 0.847 180 Q CA -1.506 54.227 55.803 -0.116 0.000 0.780 180 Q CB 1.106 29.779 28.738 -0.109 0.000 1.426 180 Q HN -0.199 nan 8.270 nan 0.000 0.460 181 P HA -0.322 nan 4.420 nan 0.000 0.221 181 P C 1.085 178.362 177.300 -0.038 0.000 1.153 181 P CA 2.497 65.568 63.100 -0.048 0.000 0.858 181 P CB 0.130 31.812 31.700 -0.028 0.000 0.783 182 A N -1.348 121.447 122.820 -0.042 0.000 2.167 182 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 182 A C 1.204 178.765 177.584 -0.039 0.000 1.151 182 A CA 0.354 52.371 52.037 -0.033 0.000 0.735 182 A CB -0.580 18.402 19.000 -0.030 0.000 0.802 182 A HN 0.139 nan 8.150 nan 0.000 0.467 183 L N 0.824 122.012 121.223 -0.059 0.000 2.276 183 L HA 0.147 4.487 4.340 -0.000 0.000 0.286 183 L C 1.136 177.967 176.870 -0.064 0.000 1.061 183 L CA -0.066 54.732 54.840 -0.070 0.000 0.807 183 L CB 1.041 43.039 42.059 -0.101 0.000 1.177 183 L HN 0.379 nan 8.230 nan 0.000 0.429 184 N N 2.339 121.012 118.700 -0.046 0.000 2.205 184 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 184 N C 0.058 175.551 175.510 -0.028 0.000 1.015 184 N CA 1.441 54.480 53.050 -0.019 0.000 0.862 184 N CB 0.271 38.756 38.487 -0.003 0.000 0.986 184 N HN 0.530 nan 8.380 nan 0.000 0.429 185 D N -0.658 119.667 120.400 -0.124 0.000 2.963 185 D HA 0.077 4.717 4.640 -0.000 0.000 0.361 185 D C -0.711 175.339 176.300 -0.417 0.000 1.317 185 D CA -0.126 53.692 54.000 -0.303 0.000 0.832 185 D CB 0.200 40.672 40.800 -0.547 0.000 1.135 185 D HN 0.139 nan 8.370 nan 0.000 0.476 186 S N 0.398 115.939 115.700 -0.266 0.000 2.558 186 S HA 0.123 4.593 4.470 -0.000 0.000 0.288 186 S C 0.764 175.101 174.600 -0.439 0.000 1.318 186 S CA -0.245 57.764 58.200 -0.318 0.000 1.056 186 S CB 0.916 63.939 63.200 -0.295 0.000 0.853 186 S HN 0.148 nan 8.310 nan 0.000 0.505 187 R N 1.686 121.970 120.500 -0.359 0.000 2.726 187 R HA 0.372 4.712 4.340 -0.000 0.000 0.272 187 R C -0.811 175.109 176.300 -0.632 0.000 1.097 187 R CA 0.037 55.941 56.100 -0.327 0.000 1.198 187 R CB 0.289 30.453 30.300 -0.226 0.000 1.114 187 R HN 0.680 nan 8.270 nan 0.000 0.550 188 Y N -1.314 118.681 120.300 -0.509 0.000 2.587 188 Y HA 0.446 4.996 4.550 -0.000 0.000 0.337 188 Y C 0.164 175.675 175.900 -0.648 0.000 1.065 188 Y CA -0.694 57.010 58.100 -0.660 0.000 1.126 188 Y CB 2.237 40.155 38.460 -0.904 0.000 1.279 188 Y HN 0.443 nan 8.280 nan 0.000 0.489 189 S N 1.146 116.775 115.700 -0.118 0.000 2.599 189 S HA 0.777 5.247 4.470 -0.000 0.000 0.294 189 S C -1.912 172.818 174.600 0.218 0.000 1.094 189 S CA -0.633 57.608 58.200 0.068 0.000 0.931 189 S CB 2.087 65.316 63.200 0.049 0.000 1.093 189 S HN 0.466 nan 8.310 nan 0.000 0.488 190 L N 2.047 123.451 121.223 0.301 0.000 2.513 190 L HA 0.705 5.045 4.340 -0.000 0.000 0.261 190 L C -0.702 176.268 176.870 0.166 0.000 0.945 190 L CA -0.000 54.987 54.840 0.246 0.000 0.848 190 L CB 2.098 44.345 42.059 0.314 0.000 1.334 190 L HN 0.808 nan 8.230 nan 0.000 0.407 191 S N 2.086 117.862 115.700 0.127 0.000 2.648 191 S HA 0.957 5.427 4.470 -0.000 0.000 0.305 191 S C -0.663 174.021 174.600 0.140 0.000 1.094 191 S CA -0.510 57.761 58.200 0.117 0.000 0.983 191 S CB 1.879 65.128 63.200 0.082 0.000 1.101 191 S HN 0.837 nan 8.310 nan 0.000 0.514 192 S N -0.262 115.558 115.700 0.201 0.000 2.550 192 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 192 S C -1.573 173.272 174.600 0.408 0.000 1.145 192 S CA -0.825 57.561 58.200 0.310 0.000 0.852 192 S CB 1.391 64.823 63.200 0.386 0.000 1.119 192 S HN 0.789 nan 8.310 nan 0.000 0.465 193 R N 1.196 121.869 120.500 0.288 0.000 2.637 193 R HA 0.731 5.071 4.340 -0.000 0.000 0.291 193 R C -1.453 174.714 176.300 -0.221 0.000 0.963 193 R CA -0.651 55.501 56.100 0.087 0.000 0.901 193 R CB 1.680 31.979 30.300 -0.001 0.000 1.160 193 R HN 0.464 nan 8.270 nan 0.000 0.457 194 L N 1.998 122.852 121.223 -0.615 0.000 2.372 194 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 194 L C -1.084 175.518 176.870 -0.446 0.000 0.988 194 L CA -0.340 54.016 54.840 -0.807 0.000 0.833 194 L CB 1.495 42.604 42.059 -1.584 0.000 1.236 194 L HN 0.535 nan 8.230 nan 0.000 0.410 195 R N 4.248 124.581 120.500 -0.278 0.000 2.295 195 R HA 0.795 5.135 4.340 -0.000 0.000 0.324 195 R C -0.999 175.232 176.300 -0.116 0.000 0.968 195 R CA -0.527 55.465 56.100 -0.180 0.000 0.837 195 R CB 1.351 31.573 30.300 -0.130 0.000 1.133 195 R HN 0.659 nan 8.270 nan 0.000 0.450 196 V N 0.921 120.804 119.914 -0.052 0.000 3.113 196 V HA 0.656 4.776 4.120 -0.000 0.000 0.316 196 V C 0.052 176.197 176.094 0.086 0.000 1.125 196 V CA -0.933 61.398 62.300 0.051 0.000 1.026 196 V CB 1.771 33.766 31.823 0.286 0.000 1.080 196 V HN 0.879 nan 8.190 nan 0.000 0.444 197 S N 1.355 117.131 115.700 0.127 0.000 2.584 197 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 197 S C 1.402 176.130 174.600 0.213 0.000 1.346 197 S CA 0.143 58.423 58.200 0.134 0.000 1.018 197 S CB 1.010 64.286 63.200 0.127 0.000 0.899 197 S HN 1.975 nan 8.310 nan 0.000 0.542 198 A N 1.948 124.866 122.820 0.164 0.000 1.908 198 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 198 A C 2.460 180.191 177.584 0.245 0.000 1.181 198 A CA 2.271 54.433 52.037 0.208 0.000 0.627 198 A CB -2.066 17.018 19.000 0.141 0.000 0.818 198 A HN 1.222 nan 8.150 nan 0.000 0.445 199 T N -3.545 111.127 114.554 0.198 0.000 2.867 199 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 199 T C 1.668 176.495 174.700 0.212 0.000 1.057 199 T CA 1.326 63.528 62.100 0.169 0.000 1.136 199 T CB -0.448 68.498 68.868 0.131 0.000 0.874 199 T HN 0.290 nan 8.240 nan 0.000 0.466 200 F N 1.351 121.390 119.950 0.148 0.000 2.039 200 F HA 0.050 4.577 4.527 -0.000 0.000 0.294 200 F C 2.397 178.356 175.800 0.266 0.000 1.130 200 F CA 1.148 59.259 58.000 0.186 0.000 1.189 200 F CB -0.658 38.462 39.000 0.202 0.000 0.983 200 F HN 0.248 nan 8.300 nan 0.000 0.471 201 W N 1.512 122.945 121.300 0.223 0.000 2.290 201 W HA -0.325 4.335 4.660 0.000 0.000 0.318 201 W C 1.683 178.227 176.519 0.042 0.000 1.248 201 W CA 2.235 59.630 57.345 0.084 0.000 1.263 201 W CB -0.728 28.728 29.460 -0.006 0.000 1.147 201 W HN 0.231 nan 8.180 nan 0.000 0.494 202 Q N 0.093 119.803 119.800 -0.149 0.000 2.444 202 Q HA -0.072 4.268 4.340 -0.000 0.000 0.206 202 Q C 0.451 176.323 176.000 -0.212 0.000 0.948 202 Q CA 0.011 55.670 55.803 -0.240 0.000 0.946 202 Q CB -0.325 28.420 28.738 0.012 0.000 1.027 202 Q HN 0.026 nan 8.270 nan 0.000 0.513 203 N N 1.760 120.332 118.700 -0.214 0.000 2.411 203 N HA 0.031 4.771 4.740 -0.000 0.000 0.259 203 N C -2.091 173.305 175.510 -0.189 0.000 1.103 203 N CA -1.835 51.109 53.050 -0.176 0.000 0.954 203 N CB 1.078 39.451 38.487 -0.189 0.000 1.085 203 N HN -0.028 nan 8.380 nan 0.000 0.485 204 P HA 0.043 nan 4.420 nan 0.000 0.258 204 P C 0.093 177.448 177.300 0.091 0.000 1.319 204 P CA 0.453 63.527 63.100 -0.044 0.000 0.785 204 P CB 0.298 31.953 31.700 -0.076 0.000 1.252 205 R N -1.444 119.088 120.500 0.054 0.000 2.476 205 R HA 0.225 4.565 4.340 -0.000 0.000 0.276 205 R C 0.061 176.364 176.300 0.007 0.000 0.941 205 R CA -0.151 56.014 56.100 0.108 0.000 1.088 205 R CB 0.073 30.390 30.300 0.029 0.000 1.216 205 R HN 0.167 nan 8.270 nan 0.000 0.533 206 N N 1.840 120.443 118.700 -0.161 0.000 2.426 206 N HA 0.080 4.819 4.740 -0.000 0.000 0.275 206 N C -0.937 174.186 175.510 -0.645 0.000 1.019 206 N CA -0.022 52.747 53.050 -0.469 0.000 0.941 206 N CB 1.287 39.235 38.487 -0.899 0.000 1.123 206 N HN 0.092 nan 8.380 nan 0.000 0.486 207 H N 2.879 121.404 119.070 -0.909 0.000 2.539 207 H HA 0.347 4.903 4.556 -0.000 0.000 0.332 207 H C -1.149 173.732 175.328 -0.745 0.000 1.031 207 H CA -0.422 55.073 56.048 -0.921 0.000 1.206 207 H CB 0.494 29.765 29.762 -0.819 0.000 1.446 207 H HN 0.356 nan 8.280 nan 0.000 0.496 208 F N 4.175 123.940 119.950 -0.309 0.000 2.467 208 F HA 0.452 4.979 4.527 -0.000 0.000 0.336 208 F C 0.479 176.323 175.800 0.073 0.000 1.123 208 F CA -0.787 57.261 58.000 0.080 0.000 0.964 208 F CB 1.626 40.763 39.000 0.228 0.000 1.136 208 F HN 0.313 nan 8.300 nan 0.000 0.447 209 R N 2.188 122.929 120.500 0.402 0.000 2.628 209 R HA 0.707 5.047 4.340 -0.000 0.000 0.288 209 R C -1.807 174.639 176.300 0.244 0.000 0.980 209 R CA -0.562 55.691 56.100 0.256 0.000 0.891 209 R CB 1.828 32.232 30.300 0.173 0.000 1.188 209 R HN 0.882 nan 8.270 nan 0.000 0.450 210 c N 3.878 122.441 118.600 -0.061 0.000 2.322 210 c HA 0.457 5.027 4.570 -0.000 0.000 0.324 210 c C -0.575 173.384 174.090 -0.217 0.000 1.284 210 c CA -0.269 55.801 56.329 -0.431 0.000 1.606 210 c CB 1.045 43.064 42.510 -0.818 0.000 2.251 210 c HN 0.903 nan 8.230 nan 0.000 0.502 211 Q N 4.425 124.146 119.800 -0.131 0.000 2.331 211 Q HA 0.680 5.020 4.340 -0.000 0.000 0.267 211 Q C -1.555 174.393 176.000 -0.087 0.000 1.006 211 Q CA -0.461 55.293 55.803 -0.083 0.000 0.818 211 Q CB 1.752 30.480 28.738 -0.017 0.000 1.276 211 Q HN 0.716 nan 8.270 nan 0.000 0.450 212 V N 3.975 123.822 119.914 -0.111 0.000 2.350 212 V HA 0.205 4.325 4.120 -0.000 0.000 0.285 212 V C -0.427 175.602 176.094 -0.109 0.000 1.014 212 V CA -0.834 61.396 62.300 -0.117 0.000 0.831 212 V CB 1.242 32.966 31.823 -0.164 0.000 1.000 212 V HN 0.762 nan 8.190 nan 0.000 0.433 213 Q N 4.108 123.851 119.800 -0.095 0.000 2.293 213 Q HA 0.382 4.722 4.340 -0.000 0.000 0.263 213 Q C -1.236 174.621 176.000 -0.238 0.000 1.002 213 Q CA 0.133 55.834 55.803 -0.171 0.000 0.910 213 Q CB 0.834 29.493 28.738 -0.131 0.000 1.185 213 Q HN 0.608 nan 8.270 nan 0.000 0.401 214 F N 4.874 124.540 119.950 -0.473 0.000 2.469 214 F HA 0.468 4.995 4.527 -0.000 0.000 0.332 214 F C -1.658 173.776 175.800 -0.611 0.000 1.103 214 F CA -1.035 56.698 58.000 -0.445 0.000 0.979 214 F CB 0.920 39.740 39.000 -0.300 0.000 1.137 214 F HN 0.543 nan 8.300 nan 0.000 0.463 215 Y N 5.240 124.875 120.300 -1.110 0.000 2.417 215 Y HA 0.588 5.138 4.550 -0.000 0.000 0.336 215 Y C 0.606 175.725 175.900 -1.301 0.000 0.961 215 Y CA -0.163 57.377 58.100 -0.934 0.000 1.215 215 Y CB 1.209 39.308 38.460 -0.603 0.000 1.120 215 Y HN 0.784 nan 8.280 nan 0.000 0.499 216 G N 2.135 110.398 108.800 -0.895 0.000 3.356 216 G HA2 0.461 4.421 3.960 -0.000 0.000 0.178 216 G HA3 0.461 4.421 3.960 -0.000 0.000 0.178 216 G C -0.680 174.013 174.900 -0.346 0.000 1.130 216 G CA -0.949 43.720 45.100 -0.718 0.000 0.800 216 G HN 0.375 nan 8.290 nan 0.000 0.669 217 L N 1.294 122.386 121.223 -0.219 0.000 2.452 217 L HA 0.357 4.697 4.340 -0.000 0.000 0.267 217 L C 0.324 177.162 176.870 -0.054 0.000 1.188 217 L CA -0.169 54.613 54.840 -0.097 0.000 0.821 217 L CB 1.214 43.207 42.059 -0.110 0.000 1.102 217 L HN 0.287 nan 8.230 nan 0.000 0.470 218 S N 0.394 116.103 115.700 0.014 0.000 2.654 218 S HA 0.156 4.626 4.470 -0.000 0.000 0.283 218 S C 0.219 174.832 174.600 0.023 0.000 1.180 218 S CA -0.840 57.374 58.200 0.023 0.000 1.021 218 S CB 1.300 64.533 63.200 0.055 0.000 1.018 218 S HN 0.552 nan 8.310 nan 0.000 0.532 219 E N 2.406 122.616 120.200 0.017 0.000 2.705 219 E HA 0.007 4.357 4.350 -0.000 0.000 0.272 219 E C 0.307 176.928 176.600 0.036 0.000 1.528 219 E CA -0.048 56.364 56.400 0.020 0.000 1.750 219 E CB -1.044 28.663 29.700 0.011 0.000 1.439 219 E HN 0.735 nan 8.360 nan 0.000 0.449 220 N N -0.008 118.723 118.700 0.050 0.000 1.850 220 N HA -0.065 4.675 4.740 -0.000 0.000 0.225 220 N C -0.888 174.667 175.510 0.076 0.000 1.455 220 N CA -0.302 52.782 53.050 0.057 0.000 0.689 220 N CB -0.165 38.349 38.487 0.045 0.000 1.034 220 N HN -0.120 nan 8.380 nan 0.000 0.581 221 D N 1.971 122.426 120.400 0.092 0.000 2.382 221 D HA 0.121 4.761 4.640 -0.000 0.000 0.245 221 D C -0.144 176.251 176.300 0.159 0.000 1.120 221 D CA 0.547 54.626 54.000 0.131 0.000 0.890 221 D CB 1.199 42.087 40.800 0.147 0.000 1.201 221 D HN 0.109 nan 8.370 nan 0.000 0.433 222 E N 1.446 121.752 120.200 0.177 0.000 2.229 222 E HA 0.115 4.465 4.350 -0.000 0.000 0.283 222 E C -0.513 176.270 176.600 0.305 0.000 1.030 222 E CA -0.219 56.289 56.400 0.180 0.000 0.836 222 E CB 1.356 31.119 29.700 0.104 0.000 1.068 222 E HN 0.420 nan 8.360 nan 0.000 0.401 223 W N 3.222 124.532 121.300 0.017 0.000 2.532 223 W HA 0.166 4.826 4.660 -0.000 0.000 0.321 223 W C -0.328 176.194 176.519 0.005 0.000 1.037 223 W CA -0.430 56.920 57.345 0.008 0.000 1.220 223 W CB 1.712 31.174 29.460 0.003 0.000 1.361 223 W HN 0.364 nan 8.180 nan 0.000 0.468 224 T N 2.326 116.534 114.554 -0.576 0.000 2.959 224 T HA 0.002 4.352 4.350 -0.000 0.000 0.254 224 T C 0.727 175.125 174.700 -0.503 0.000 1.003 224 T CA -0.064 61.793 62.100 -0.405 0.000 0.950 224 T CB 0.431 69.133 68.868 -0.276 0.000 1.090 224 T HN 0.299 nan 8.240 nan 0.000 0.503 225 Q N 1.813 121.035 119.800 -0.963 0.000 2.584 225 Q HA 0.164 4.504 4.340 -0.000 0.000 0.218 225 Q C 0.442 176.359 176.000 -0.138 0.000 1.079 225 Q CA 0.277 55.764 55.803 -0.527 0.000 1.008 225 Q CB 0.344 28.749 28.738 -0.555 0.000 1.267 225 Q HN 0.139 nan 8.270 nan 0.000 0.586 226 D N -0.304 120.087 120.400 -0.016 0.000 2.249 226 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 226 D C 0.282 176.669 176.300 0.145 0.000 0.962 226 D CA 0.526 54.563 54.000 0.061 0.000 0.860 226 D CB 0.250 41.072 40.800 0.038 0.000 0.955 226 D HN 0.367 nan 8.370 nan 0.000 0.505 227 R N 0.655 121.286 120.500 0.218 0.000 2.679 227 R HA 0.544 4.884 4.340 -0.000 0.000 0.269 227 R C 0.132 176.614 176.300 0.303 0.000 1.076 227 R CA -0.599 55.643 56.100 0.238 0.000 1.160 227 R CB 0.451 30.896 30.300 0.241 0.000 1.054 227 R HN -0.145 nan 8.270 nan 0.000 0.507 228 A N 1.919 124.820 122.820 0.135 0.000 2.520 228 A HA 0.022 4.342 4.320 -0.000 0.000 0.235 228 A C 0.177 177.641 177.584 -0.200 0.000 1.065 228 A CA -0.242 51.816 52.037 0.034 0.000 0.764 228 A CB 0.148 19.139 19.000 -0.015 0.000 1.002 228 A HN 0.798 nan 8.150 nan 0.000 0.502 229 K N 3.184 123.329 120.400 -0.426 0.000 2.453 229 K HA 0.084 4.404 4.320 -0.000 0.000 0.280 229 K C -2.163 174.029 176.600 -0.681 0.000 1.045 229 K CA -0.969 54.705 56.287 -1.021 0.000 1.059 229 K CB 0.352 32.524 32.500 -0.546 0.000 0.901 229 K HN 0.388 nan 8.250 nan 0.000 0.475 230 P HA 0.026 nan 4.420 nan 0.000 0.231 230 P C -0.174 177.024 177.300 -0.169 0.000 1.811 230 P CA -0.381 62.494 63.100 -0.375 0.000 1.051 230 P CB -0.087 31.392 31.700 -0.368 0.000 1.951 231 V N -0.146 119.678 119.914 -0.150 0.000 3.133 231 V HA 0.317 4.437 4.120 -0.000 0.000 0.305 231 V C 0.674 176.737 176.094 -0.051 0.000 1.084 231 V CA -0.406 61.829 62.300 -0.107 0.000 1.089 231 V CB -0.526 31.235 31.823 -0.104 0.000 1.073 231 V HN 0.215 nan 8.190 nan 0.000 0.477 232 T N 4.166 118.631 114.554 -0.148 0.000 2.933 232 T HA 0.375 4.725 4.350 -0.000 0.000 0.306 232 T C -0.008 174.606 174.700 -0.144 0.000 1.045 232 T CA 0.637 62.596 62.100 -0.234 0.000 1.143 232 T CB -0.332 68.404 68.868 -0.220 0.000 1.003 232 T HN 1.158 nan 8.240 nan 0.000 0.540 233 Q N 1.459 121.169 119.800 -0.150 0.000 2.959 233 Q HA 0.410 4.750 4.340 -0.000 0.000 0.288 233 Q C -2.160 173.780 176.000 -0.099 0.000 0.911 233 Q CA -0.926 54.822 55.803 -0.092 0.000 0.800 233 Q CB 0.655 29.372 28.738 -0.034 0.000 1.645 233 Q HN 0.554 nan 8.270 nan 0.000 0.454 234 I N 1.851 122.360 120.570 -0.102 0.000 2.378 234 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 234 I C -0.696 175.361 176.117 -0.099 0.000 0.992 234 I CA -1.150 60.084 61.300 -0.110 0.000 1.154 234 I CB 1.982 39.905 38.000 -0.127 0.000 1.315 234 I HN 0.433 nan 8.210 nan 0.000 0.448 235 V N 4.993 124.846 119.914 -0.102 0.000 2.513 235 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 235 V C -0.152 175.880 176.094 -0.104 0.000 1.035 235 V CA -0.388 61.853 62.300 -0.098 0.000 0.889 235 V CB 1.793 33.556 31.823 -0.100 0.000 0.988 235 V HN 0.802 nan 8.190 nan 0.000 0.440 236 S N 1.761 117.406 115.700 -0.092 0.000 2.627 236 S HA 0.954 5.424 4.470 -0.000 0.000 0.283 236 S C -0.473 174.090 174.600 -0.063 0.000 1.127 236 S CA -0.526 57.620 58.200 -0.092 0.000 0.863 236 S CB 2.132 65.269 63.200 -0.105 0.000 1.121 236 S HN 1.230 nan 8.310 nan 0.000 0.479 237 A N 1.303 124.090 122.820 -0.056 0.000 2.498 237 A HA 0.852 5.172 4.320 -0.000 0.000 0.298 237 A C -0.892 176.695 177.584 0.005 0.000 1.075 237 A CA -0.785 51.236 52.037 -0.027 0.000 0.714 237 A CB 1.452 20.427 19.000 -0.042 0.000 1.299 237 A HN 0.882 nan 8.150 nan 0.000 0.407 238 E N 0.238 120.452 120.200 0.024 0.000 2.445 238 E HA 0.858 5.208 4.350 -0.000 0.000 0.273 238 E C -0.679 175.946 176.600 0.042 0.000 0.961 238 E CA -0.900 55.508 56.400 0.012 0.000 0.807 238 E CB 2.156 31.811 29.700 -0.075 0.000 1.362 238 E HN 1.462 nan 8.360 nan 0.000 0.453 239 A N 0.408 123.228 122.820 -0.001 0.000 2.606 239 A HA 0.575 4.895 4.320 -0.000 0.000 0.293 239 A C -2.008 175.611 177.584 0.059 0.000 1.082 239 A CA -0.790 51.347 52.037 0.167 0.000 0.685 239 A CB 1.450 20.648 19.000 0.331 0.000 1.284 239 A HN 0.570 nan 8.150 nan 0.000 0.408 240 W N 0.834 122.166 121.300 0.054 0.000 2.761 240 W HA 0.543 5.203 4.660 -0.000 0.000 0.340 240 W C 0.672 177.027 176.519 -0.273 0.000 1.072 240 W CA -0.158 57.168 57.345 -0.032 0.000 1.215 240 W CB 1.950 31.362 29.460 -0.080 0.000 1.420 240 W HN 1.199 nan 8.180 nan 0.000 0.519 241 G N 2.550 111.232 108.800 -0.196 0.000 2.474 241 G HA2 0.082 4.042 3.960 -0.000 0.000 0.233 241 G HA3 0.082 4.042 3.960 -0.000 0.000 0.233 241 G C -0.419 174.039 174.900 -0.736 0.000 1.278 241 G CA -0.271 44.239 45.100 -0.984 0.000 0.861 241 G HN 0.442 nan 8.290 nan 0.000 0.567 242 R N 1.185 121.097 120.500 -0.980 0.000 2.294 242 R HA 0.466 4.806 4.340 -0.000 0.000 0.319 242 R C 0.362 176.562 176.300 -0.166 0.000 0.984 242 R CA -0.565 55.358 56.100 -0.295 0.000 0.861 242 R CB 1.173 31.499 30.300 0.044 0.000 1.104 242 R HN 0.614 nan 8.270 nan 0.000 0.451 243 A N 4.600 127.360 122.820 -0.101 0.000 2.535 243 A HA 0.008 4.328 4.320 -0.000 0.000 0.290 243 A C -0.033 177.543 177.584 -0.013 0.000 1.270 243 A CA -0.306 51.696 52.037 -0.059 0.000 0.937 243 A CB -0.545 18.423 19.000 -0.054 0.000 1.096 243 A HN 0.797 nan 8.150 nan 0.000 0.534 244 D N 0.000 120.404 120.400 0.006 0.000 6.856 244 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 244 D CA 0.000 54.023 54.000 0.038 0.000 0.868 244 D CB 0.000 40.839 40.800 0.065 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683