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 2wbj_1_H DATA FIRST_RESID 1 DATA SEQUENCE DFARVHFISA LHGSGGXXXX XXXXVVSQHP SWVISKSGTS VKIEcRSLDF DATA SEQUENCE QATTMFWYRQ FPKQSLMLMA TSNEGSKATY EQGVEKDKFL INHASLTLST DATA SEQUENCE LTVTSAHPED SSFYIcSARD LTSGANNEQF FGPGTRLTVT EDLKNVFPPE DATA SEQUENCE VAVFEPSEAE ISHTQKATLV cLATGFYPDH VELSWWVNGK EVHSGVSTDP DATA SEQUENCE QPLKEQPALN DSRYSLSSRL RVSATFWQNP RNHFRcQVQF YGLSENDEWT DATA SEQUENCE QDRAKPVTQI VSAEAWGR 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 0.000 176.363 176.300 0.106 0.000 2.045 1 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 1 D CB 0.000 40.697 40.800 -0.172 0.000 0.688 2 F N 1.043 120.994 119.950 0.002 0.000 2.403 2 F HA 0.557 5.083 4.527 -0.001 0.000 0.263 2 F C 1.177 176.975 175.800 -0.004 0.000 1.020 2 F CA -0.138 57.864 58.000 0.004 0.000 1.091 2 F CB -0.247 38.761 39.000 0.013 0.000 1.141 2 F HN 0.168 nan 8.300 nan 0.000 0.633 3 A N 2.164 125.109 122.820 0.209 0.000 2.584 3 A HA 0.070 4.389 4.320 -0.001 0.000 0.239 3 A C -0.237 177.372 177.584 0.040 0.000 1.043 3 A CA 0.084 52.173 52.037 0.086 0.000 0.756 3 A CB -0.045 18.994 19.000 0.065 0.000 0.963 3 A HN 0.268 nan 8.150 nan 0.000 0.511 4 R N 2.372 122.856 120.500 -0.027 0.000 2.393 4 R HA 0.364 4.703 4.340 -0.001 0.000 0.310 4 R C -0.906 175.330 176.300 -0.107 0.000 0.968 4 R CA -0.809 55.251 56.100 -0.067 0.000 0.867 4 R CB 1.180 31.406 30.300 -0.123 0.000 1.124 4 R HN 0.434 nan 8.270 nan 0.000 0.450 5 V N 4.388 124.285 119.914 -0.029 0.000 2.450 5 V HA -0.018 4.101 4.120 -0.001 0.000 0.281 5 V C 0.764 176.886 176.094 0.047 0.000 1.019 5 V CA 0.242 62.552 62.300 0.017 0.000 1.062 5 V CB -0.464 31.393 31.823 0.056 0.000 0.979 5 V HN 0.591 nan 8.190 nan 0.000 0.477 6 H N 4.442 123.557 119.070 0.075 0.000 2.615 6 H HA 0.495 5.049 4.556 -0.003 0.000 0.363 6 H C -0.105 175.300 175.328 0.128 0.000 1.148 6 H CA -0.264 55.816 56.048 0.053 0.000 1.401 6 H CB 0.935 30.677 29.762 -0.034 0.000 1.461 6 H HN 0.679 nan 8.280 nan 0.000 0.588 7 F N 0.667 120.724 119.950 0.178 0.000 2.561 7 F HA 0.451 4.979 4.527 0.001 0.000 0.321 7 F C -1.166 174.657 175.800 0.038 0.000 1.065 7 F CA -1.412 56.637 58.000 0.082 0.000 0.934 7 F CB 0.787 39.822 39.000 0.058 0.000 1.215 7 F HN 0.204 nan 8.300 nan 0.000 0.471 8 I N 3.100 123.728 120.570 0.098 0.000 2.471 8 I HA 0.108 4.277 4.170 -0.001 0.000 0.286 8 I C 0.177 176.360 176.117 0.110 0.000 1.079 8 I CA -0.106 61.188 61.300 -0.009 0.000 1.398 8 I CB 0.811 38.827 38.000 0.027 0.000 1.403 8 I HN 0.780 nan 8.210 nan 0.000 0.530 9 S N 5.491 121.159 115.700 -0.053 0.000 2.533 9 S HA 0.433 4.903 4.470 -0.001 0.000 0.282 9 S C 0.455 175.111 174.600 0.093 0.000 1.304 9 S CA -0.979 57.283 58.200 0.103 0.000 1.063 9 S CB 0.867 64.065 63.200 -0.003 0.000 0.881 9 S HN 0.725 nan 8.310 nan 0.000 0.493 10 A N 4.177 127.064 122.820 0.111 0.000 2.524 10 A HA 0.371 4.690 4.320 -0.001 0.000 0.250 10 A C 0.308 177.865 177.584 -0.045 0.000 1.078 10 A CA -0.473 51.573 52.037 0.014 0.000 0.761 10 A CB -0.287 18.698 19.000 -0.025 0.000 1.012 10 A HN 0.877 nan 8.150 nan 0.000 0.500 11 L N 2.361 123.562 121.223 -0.036 0.000 2.417 11 L HA 0.232 4.571 4.340 -0.001 0.000 0.268 11 L C 0.221 177.039 176.870 -0.087 0.000 1.158 11 L CA -0.427 54.403 54.840 -0.017 0.000 0.819 11 L CB 0.559 42.627 42.059 0.015 0.000 1.112 11 L HN 0.767 nan 8.230 nan 0.000 0.458 12 H N 0.569 119.651 119.070 0.019 0.000 2.610 12 H HA 0.267 4.822 4.556 -0.001 0.000 0.336 12 H C 0.564 175.898 175.328 0.011 0.000 1.087 12 H CA 0.388 56.446 56.048 0.016 0.000 1.405 12 H CB 1.054 30.825 29.762 0.014 0.000 1.460 12 H HN 0.701 nan 8.280 nan 0.000 0.538 13 G N 0.834 109.699 108.800 0.108 0.000 2.653 13 G HA2 0.079 4.038 3.960 -0.001 0.000 0.265 13 G HA3 0.079 4.038 3.960 -0.001 0.000 0.265 13 G C -0.101 174.839 174.900 0.068 0.000 1.237 13 G CA -0.661 44.479 45.100 0.066 0.000 0.946 13 G HN 0.580 nan 8.290 nan 0.000 0.522 14 S N -0.584 115.141 115.700 0.042 0.000 2.443 14 S HA 0.441 4.911 4.470 -0.001 0.000 0.284 14 S C 1.150 175.766 174.600 0.027 0.000 1.206 14 S CA 0.815 59.034 58.200 0.031 0.000 1.074 14 S CB -0.462 62.751 63.200 0.021 0.000 0.963 14 S HN 2.123 nan 8.310 nan 0.000 0.501 15 G N 3.200 112.015 108.800 0.024 0.000 2.141 15 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.195 15 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.195 15 G C 0.229 175.143 174.900 0.024 0.000 1.012 15 G CA -0.227 44.884 45.100 0.017 0.000 0.696 15 G HN 1.187 nan 8.290 nan 0.000 0.508 26 V N 2.150 122.128 119.914 0.108 0.000 2.581 26 V HA 1.013 5.133 4.120 -0.001 0.000 0.303 26 V C 0.085 176.178 176.094 -0.001 0.000 1.041 26 V CA 0.221 62.535 62.300 0.024 0.000 0.907 26 V CB 2.086 33.936 31.823 0.045 0.000 0.994 26 V HN 1.477 nan 8.190 nan 0.000 0.442 27 S N 4.499 120.186 115.700 -0.022 0.000 2.482 27 S HA 0.643 5.113 4.470 -0.001 0.000 0.303 27 S C -0.703 173.886 174.600 -0.019 0.000 1.091 27 S CA -0.666 57.535 58.200 0.001 0.000 1.057 27 S CB 1.682 64.939 63.200 0.095 0.000 1.031 27 S HN 1.032 nan 8.310 nan 0.000 0.485 28 Q N 1.334 121.063 119.800 -0.119 0.000 2.333 28 Q HA 0.443 4.783 4.340 -0.001 0.000 0.268 28 Q C -1.851 173.969 176.000 -0.299 0.000 1.007 28 Q CA -0.461 55.261 55.803 -0.135 0.000 0.810 28 Q CB 1.001 29.646 28.738 -0.155 0.000 1.264 28 Q HN 0.931 nan 8.270 nan 0.000 0.452 29 H N 3.352 122.406 119.070 -0.026 0.000 2.759 29 H HA 0.418 4.974 4.556 -0.000 0.000 0.354 29 H C -2.417 172.898 175.328 -0.021 0.000 1.074 29 H CA -1.497 54.531 56.048 -0.033 0.000 1.226 29 H CB 1.849 31.598 29.762 -0.021 0.000 1.648 29 H HN 0.491 nan 8.280 nan 0.000 0.529 30 P HA 0.197 nan 4.420 nan 0.000 0.281 30 P C 0.111 177.314 177.300 -0.162 0.000 1.264 30 P CA -0.558 62.560 63.100 0.030 0.000 0.824 30 P CB 1.922 33.651 31.700 0.048 0.000 1.092 31 S N -0.402 115.133 115.700 -0.276 0.000 2.371 31 S HA 0.013 4.482 4.470 -0.001 0.000 0.224 31 S C -0.057 174.076 174.600 -0.777 0.000 1.029 31 S CA 1.073 58.910 58.200 -0.604 0.000 0.978 31 S CB -0.380 62.366 63.200 -0.756 0.000 0.833 31 S HN 0.516 nan 8.310 nan 0.000 0.466 32 W N 0.337 121.427 121.300 -0.350 0.000 2.819 32 W HA 0.683 5.343 4.660 0.000 0.000 0.337 32 W C -1.306 175.084 176.519 -0.214 0.000 1.077 32 W CA -0.785 56.297 57.345 -0.439 0.000 1.226 32 W CB 0.932 29.954 29.460 -0.731 0.000 1.419 32 W HN -0.329 nan 8.180 nan 0.000 0.502 33 V N 3.506 123.480 119.914 0.100 0.000 2.789 33 V HA 0.586 4.705 4.120 -0.001 0.000 0.311 33 V C -0.790 175.459 176.094 0.258 0.000 1.073 33 V CA -1.158 61.230 62.300 0.146 0.000 0.921 33 V CB 1.744 33.616 31.823 0.081 0.000 1.009 33 V HN 0.353 nan 8.190 nan 0.000 0.426 34 I N 2.305 122.996 120.570 0.201 0.000 2.468 34 I HA 0.650 4.820 4.170 -0.001 0.000 0.285 34 I C -0.087 176.116 176.117 0.144 0.000 1.039 34 I CA -0.076 61.339 61.300 0.191 0.000 1.074 34 I CB 1.908 40.015 38.000 0.179 0.000 1.228 34 I HN 0.507 nan 8.210 nan 0.000 0.436 35 S N 4.272 120.053 115.700 0.135 0.000 2.536 35 S HA 0.512 4.981 4.470 -0.001 0.000 0.298 35 S C -0.540 174.121 174.600 0.102 0.000 1.083 35 S CA -0.806 57.453 58.200 0.098 0.000 0.995 35 S CB 1.505 64.744 63.200 0.065 0.000 1.058 35 S HN 0.590 nan 8.310 nan 0.000 0.488 36 K N 2.031 122.479 120.400 0.080 0.000 2.350 36 K HA 0.178 4.498 4.320 -0.001 0.000 0.279 36 K C -0.054 176.555 176.600 0.016 0.000 1.027 36 K CA -0.261 56.065 56.287 0.065 0.000 0.969 36 K CB 0.341 32.874 32.500 0.055 0.000 0.954 36 K HN 0.706 nan 8.250 nan 0.000 0.474 37 S N 2.498 118.201 115.700 0.005 0.000 2.515 37 S HA 0.278 4.747 4.470 -0.001 0.000 0.285 37 S C 0.973 175.472 174.600 -0.169 0.000 1.265 37 S CA 0.035 58.176 58.200 -0.099 0.000 1.079 37 S CB 0.696 63.869 63.200 -0.044 0.000 0.877 37 S HN 0.968 nan 8.310 nan 0.000 0.493 38 G N 2.178 110.808 108.800 -0.283 0.000 2.284 38 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.201 38 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.201 38 G C 0.194 175.035 174.900 -0.099 0.000 0.998 38 G CA -0.096 44.889 45.100 -0.191 0.000 0.651 38 G HN 1.452 nan 8.290 nan 0.000 0.489 39 T N 0.137 114.647 114.554 -0.073 0.000 2.928 39 T HA 0.683 5.032 4.350 -0.001 0.000 0.284 39 T C 0.633 175.311 174.700 -0.037 0.000 1.008 39 T CA 0.576 62.655 62.100 -0.035 0.000 1.057 39 T CB 1.768 70.631 68.868 -0.008 0.000 1.018 39 T HN 1.421 nan 8.240 nan 0.000 0.493 40 S N 0.995 116.680 115.700 -0.026 0.000 2.580 40 S HA 0.548 5.018 4.470 -0.001 0.000 0.274 40 S C -0.247 174.335 174.600 -0.029 0.000 1.329 40 S CA -0.813 57.370 58.200 -0.028 0.000 1.036 40 S CB 0.539 63.724 63.200 -0.024 0.000 0.919 40 S HN 0.747 nan 8.310 nan 0.000 0.515 41 V N 2.520 122.406 119.914 -0.047 0.000 2.540 41 V HA 0.568 4.687 4.120 -0.001 0.000 0.302 41 V C -0.158 175.874 176.094 -0.104 0.000 1.035 41 V CA -0.772 61.489 62.300 -0.064 0.000 0.873 41 V CB 1.568 33.344 31.823 -0.078 0.000 0.992 41 V HN 1.014 nan 8.190 nan 0.000 0.428 42 K N 5.185 125.530 120.400 -0.091 0.000 2.358 42 K HA 0.742 5.061 4.320 -0.001 0.000 0.260 42 K C -1.527 175.009 176.600 -0.106 0.000 0.956 42 K CA -0.534 55.689 56.287 -0.106 0.000 0.834 42 K CB 1.397 33.861 32.500 -0.060 0.000 1.102 42 K HN 0.680 nan 8.250 nan 0.000 0.431 43 I N 3.358 123.830 120.570 -0.164 0.000 2.465 43 I HA 0.265 4.435 4.170 -0.001 0.000 0.291 43 I C -0.361 175.787 176.117 0.053 0.000 1.014 43 I CA -0.771 60.484 61.300 -0.074 0.000 1.093 43 I CB 2.044 39.975 38.000 -0.115 0.000 1.267 43 I HN 0.557 nan 8.210 nan 0.000 0.431 44 E N 4.466 124.747 120.200 0.135 0.000 2.191 44 E HA 0.370 4.720 4.350 -0.001 0.000 0.278 44 E C -1.397 175.319 176.600 0.194 0.000 0.972 44 E CA -0.573 55.922 56.400 0.159 0.000 0.804 44 E CB 2.480 32.232 29.700 0.086 0.000 1.110 44 E HN 0.505 nan 8.360 nan 0.000 0.394 45 c N 4.490 123.185 118.600 0.159 0.000 2.322 45 c HA 0.439 5.009 4.570 -0.001 0.000 0.324 45 c C -0.546 173.487 174.090 -0.095 0.000 1.249 45 c CA -0.525 55.780 56.329 -0.040 0.000 1.453 45 c CB -0.395 41.933 42.510 -0.304 0.000 2.145 45 c HN 0.730 nan 8.230 nan 0.000 0.466 46 R N 3.622 124.067 120.500 -0.091 0.000 2.494 46 R HA 0.549 4.889 4.340 -0.001 0.000 0.305 46 R C -0.249 175.937 176.300 -0.191 0.000 0.959 46 R CA -0.117 55.911 56.100 -0.121 0.000 0.864 46 R CB 2.025 32.285 30.300 -0.067 0.000 1.159 46 R HN 0.833 nan 8.270 nan 0.000 0.446 47 S N 2.713 118.229 115.700 -0.306 0.000 2.499 47 S HA 0.290 4.760 4.470 -0.001 0.000 0.279 47 S C 0.661 175.004 174.600 -0.428 0.000 1.219 47 S CA -0.746 57.120 58.200 -0.557 0.000 1.062 47 S CB 1.075 63.646 63.200 -1.048 0.000 0.978 47 S HN 0.569 nan 8.310 nan 0.000 0.489 48 L N 1.658 122.675 121.223 -0.343 0.000 2.349 48 L HA 0.221 4.560 4.340 -0.001 0.000 0.200 48 L C 1.662 178.462 176.870 -0.116 0.000 1.064 48 L CA 0.580 55.322 54.840 -0.164 0.000 0.821 48 L CB -0.278 41.734 42.059 -0.079 0.000 1.027 48 L HN 0.795 nan 8.230 nan 0.000 0.476 49 D N -0.478 119.890 120.400 -0.053 0.000 2.369 49 D HA 0.064 4.704 4.640 -0.001 0.000 0.211 49 D C 0.297 176.693 176.300 0.159 0.000 1.077 49 D CA -0.077 53.956 54.000 0.056 0.000 0.842 49 D CB 0.148 40.993 40.800 0.074 0.000 0.947 49 D HN 0.295 nan 8.370 nan 0.000 0.509 50 F N -1.410 118.521 119.950 -0.031 0.000 2.790 50 F HA 0.635 5.163 4.527 0.000 0.000 0.337 50 F C -1.186 174.625 175.800 0.019 0.000 1.163 50 F CA -1.463 56.537 58.000 0.000 0.000 0.997 50 F CB 1.125 40.130 39.000 0.008 0.000 1.437 50 F HN -0.368 nan 8.300 nan 0.000 0.512 51 Q N 1.019 120.932 119.800 0.188 0.000 2.333 51 Q HA 0.731 5.070 4.340 -0.001 0.000 0.267 51 Q C -1.335 174.776 176.000 0.184 0.000 1.012 51 Q CA -1.280 54.563 55.803 0.068 0.000 0.824 51 Q CB 2.332 31.124 28.738 0.090 0.000 1.290 51 Q HN 0.897 nan 8.270 nan 0.000 0.449 52 A N 1.218 124.088 122.820 0.083 0.000 2.318 52 A HA 0.361 4.680 4.320 -0.001 0.000 0.317 52 A C 0.570 178.252 177.584 0.163 0.000 1.159 52 A CA -0.492 51.642 52.037 0.162 0.000 0.799 52 A CB 1.377 20.439 19.000 0.104 0.000 1.194 52 A HN 0.761 nan 8.150 nan 0.000 0.479 53 T N 1.032 115.667 114.554 0.136 0.000 3.055 53 T HA 0.132 4.482 4.350 -0.001 0.000 0.265 53 T C 0.469 175.194 174.700 0.042 0.000 1.111 53 T CA 1.895 64.026 62.100 0.052 0.000 1.118 53 T CB -0.153 68.739 68.868 0.041 0.000 0.909 53 T HN 0.668 nan 8.240 nan 0.000 0.501 54 T N 1.722 116.351 114.554 0.125 0.000 3.172 54 T HA 0.542 4.892 4.350 -0.001 0.000 0.320 54 T C -1.098 173.464 174.700 -0.230 0.000 1.085 54 T CA -0.651 61.423 62.100 -0.044 0.000 1.052 54 T CB 1.714 70.492 68.868 -0.151 0.000 1.107 54 T HN 0.140 nan 8.240 nan 0.000 0.458 55 M N 2.627 121.979 119.600 -0.413 0.000 2.690 55 M HA 0.694 5.173 4.480 -0.001 0.000 0.302 55 M C -1.522 174.274 176.300 -0.840 0.000 1.234 55 M CA -0.829 54.145 55.300 -0.544 0.000 0.853 55 M CB 2.206 34.547 32.600 -0.432 0.000 1.748 55 M HN 0.501 nan 8.290 nan 0.000 0.469 56 F N -0.152 119.613 119.950 -0.309 0.000 2.547 56 F HA 0.456 4.983 4.527 0.001 0.000 0.316 56 F C -1.365 174.184 175.800 -0.419 0.000 1.121 56 F CA -0.469 57.365 58.000 -0.277 0.000 0.911 56 F CB 1.378 40.281 39.000 -0.160 0.000 1.179 56 F HN 0.471 nan 8.300 nan 0.000 0.443 57 W N 3.169 124.423 121.300 -0.076 0.000 2.417 57 W HA 0.584 5.244 4.660 -0.000 0.000 0.315 57 W C -1.272 175.146 176.519 -0.168 0.000 1.045 57 W CA -0.720 56.587 57.345 -0.065 0.000 1.221 57 W CB 0.998 30.378 29.460 -0.134 0.000 1.309 57 W HN 0.321 nan 8.180 nan 0.000 0.453 58 Y N 2.283 122.722 120.300 0.232 0.000 2.409 58 Y HA 0.557 5.106 4.550 -0.002 0.000 0.339 58 Y C 0.351 176.279 175.900 0.046 0.000 1.033 58 Y CA -1.386 56.796 58.100 0.137 0.000 1.094 58 Y CB 1.690 40.225 38.460 0.126 0.000 1.210 58 Y HN 0.259 nan 8.280 nan 0.000 0.456 59 R N 2.216 122.768 120.500 0.086 0.000 2.637 59 R HA 0.493 4.833 4.340 -0.001 0.000 0.291 59 R C -1.463 174.741 176.300 -0.159 0.000 0.963 59 R CA -0.702 55.256 56.100 -0.237 0.000 0.901 59 R CB 1.643 31.742 30.300 -0.335 0.000 1.160 59 R HN 0.844 nan 8.270 nan 0.000 0.457 60 Q N 3.602 123.234 119.800 -0.281 0.000 2.289 60 Q HA 0.304 4.644 4.340 -0.001 0.000 0.270 60 Q C -1.680 174.181 176.000 -0.232 0.000 1.038 60 Q CA -0.576 55.165 55.803 -0.103 0.000 0.812 60 Q CB 1.529 30.319 28.738 0.087 0.000 1.300 60 Q HN 0.495 nan 8.270 nan 0.000 0.427 61 F N 3.333 123.307 119.950 0.039 0.000 2.399 61 F HA 0.379 4.905 4.527 -0.001 0.000 0.328 61 F C -1.164 174.661 175.800 0.042 0.000 1.084 61 F CA -1.617 56.410 58.000 0.046 0.000 1.053 61 F CB 0.865 39.893 39.000 0.047 0.000 1.209 61 F HN 0.568 nan 8.300 nan 0.000 0.502 62 P HA -0.287 nan 4.420 nan 0.000 0.222 62 P C 1.244 178.599 177.300 0.091 0.000 1.147 62 P CA 2.018 65.200 63.100 0.136 0.000 0.958 62 P CB 0.242 32.029 31.700 0.145 0.000 0.788 63 K N -0.987 119.474 120.400 0.103 0.000 2.098 63 K HA -0.023 4.297 4.320 -0.001 0.000 0.203 63 K C 1.703 178.340 176.600 0.063 0.000 1.051 63 K CA 0.651 56.977 56.287 0.065 0.000 0.957 63 K CB -0.314 32.218 32.500 0.054 0.000 0.738 63 K HN 0.330 nan 8.250 nan 0.000 0.447 64 Q N -0.261 119.600 119.800 0.101 0.000 2.247 64 Q HA 0.176 4.516 4.340 -0.001 0.000 0.184 64 Q C 0.193 176.241 176.000 0.080 0.000 1.067 64 Q CA -0.267 55.592 55.803 0.093 0.000 1.115 64 Q CB 0.188 28.999 28.738 0.121 0.000 1.147 64 Q HN -0.038 nan 8.270 nan 0.000 0.599 65 S N -1.214 114.532 115.700 0.076 0.000 2.713 65 S HA 0.421 4.891 4.470 -0.001 0.000 0.277 65 S C -0.325 174.323 174.600 0.079 0.000 1.168 65 S CA -0.746 57.486 58.200 0.053 0.000 0.994 65 S CB 0.234 63.459 63.200 0.042 0.000 1.054 65 S HN 0.364 nan 8.310 nan 0.000 0.555 66 L N 2.671 123.931 121.223 0.061 0.000 2.325 66 L HA 0.365 4.704 4.340 -0.001 0.000 0.284 66 L C -0.177 176.814 176.870 0.202 0.000 1.089 66 L CA 0.140 55.048 54.840 0.113 0.000 0.836 66 L CB 0.251 42.329 42.059 0.031 0.000 1.184 66 L HN 0.564 nan 8.230 nan 0.000 0.444 67 M N 4.321 124.042 119.600 0.202 0.000 2.120 67 M HA 0.262 4.741 4.480 -0.001 0.000 0.354 67 M C -0.308 176.107 176.300 0.192 0.000 1.287 67 M CA -0.113 55.301 55.300 0.191 0.000 1.103 67 M CB 0.875 33.570 32.600 0.158 0.000 1.623 67 M HN 0.365 nan 8.290 nan 0.000 0.471 68 L N 4.972 126.265 121.223 0.116 0.000 2.453 68 L HA 0.047 4.386 4.340 -0.001 0.000 0.272 68 L C 0.274 177.094 176.870 -0.084 0.000 1.182 68 L CA 0.725 55.412 54.840 -0.254 0.000 0.858 68 L CB 0.642 42.545 42.059 -0.260 0.000 1.120 68 L HN 0.917 nan 8.230 nan 0.000 0.474 69 M N 3.706 123.245 119.600 -0.101 0.000 2.724 69 M HA 0.244 4.724 4.480 -0.001 0.000 0.231 69 M C 0.121 176.464 176.300 0.073 0.000 1.568 69 M CA 0.213 55.536 55.300 0.038 0.000 1.153 69 M CB 0.852 33.474 32.600 0.035 0.000 1.345 69 M HN 0.659 nan 8.290 nan 0.000 0.555 70 A N 0.424 123.237 122.820 -0.012 0.000 2.475 70 A HA 0.706 5.026 4.320 -0.001 0.000 0.301 70 A C -0.797 176.742 177.584 -0.075 0.000 1.059 70 A CA -0.461 51.517 52.037 -0.098 0.000 0.710 70 A CB 1.233 20.077 19.000 -0.261 0.000 1.288 70 A HN 0.120 nan 8.150 nan 0.000 0.408 71 T N 2.089 116.551 114.554 -0.155 0.000 2.767 71 T HA 0.554 4.904 4.350 -0.001 0.000 0.284 71 T C 0.320 174.873 174.700 -0.245 0.000 0.973 71 T CA -0.062 61.905 62.100 -0.223 0.000 0.996 71 T CB 0.982 69.753 68.868 -0.161 0.000 0.927 71 T HN 1.046 nan 8.240 nan 0.000 0.456 72 S N 3.682 119.247 115.700 -0.225 0.000 2.489 72 S HA 0.594 5.064 4.470 -0.001 0.000 0.291 72 S C -0.498 174.111 174.600 0.014 0.000 1.151 72 S CA -0.841 57.332 58.200 -0.046 0.000 1.082 72 S CB 0.545 63.806 63.200 0.102 0.000 1.019 72 S HN 0.628 nan 8.310 nan 0.000 0.492 73 N N 1.194 119.881 118.700 -0.022 0.000 2.272 73 N HA 0.372 5.112 4.740 -0.001 0.000 0.305 73 N C -1.468 173.762 175.510 -0.466 0.000 1.103 73 N CA -0.817 52.119 53.050 -0.190 0.000 0.791 73 N CB 1.745 40.157 38.487 -0.124 0.000 1.356 73 N HN 0.873 nan 8.380 nan 0.000 0.486 74 E N 0.669 120.401 120.200 -0.780 0.000 2.105 74 E HA 0.519 4.868 4.350 -0.001 0.000 0.285 74 E C -0.440 176.009 176.600 -0.252 0.000 1.055 74 E CA -0.513 55.527 56.400 -0.600 0.000 0.843 74 E CB 0.016 29.366 29.700 -0.582 0.000 1.067 74 E HN 0.706 nan 8.360 nan 0.000 0.398 75 G N 3.459 112.165 108.800 -0.157 0.000 4.193 75 G HA2 0.209 4.169 3.960 -0.001 0.000 0.238 75 G HA3 0.209 4.169 3.960 -0.001 0.000 0.238 75 G C -0.605 174.262 174.900 -0.055 0.000 3.770 75 G CA -0.307 44.714 45.100 -0.131 0.000 0.587 75 G HN 0.927 nan 8.290 nan 0.000 0.219 76 S N -0.382 115.295 115.700 -0.039 0.000 3.312 76 S HA -0.174 4.296 4.470 -0.001 0.000 0.667 76 S C 0.732 175.318 174.600 -0.023 0.000 0.777 76 S CA 1.158 59.338 58.200 -0.035 0.000 1.365 76 S CB -0.611 62.557 63.200 -0.054 0.000 1.146 76 S HN 0.867 nan 8.310 nan 0.000 0.726 77 K N 2.726 123.128 120.400 0.003 0.000 2.380 77 K HA 0.625 4.945 4.320 -0.001 0.000 0.267 77 K C 0.458 177.067 176.600 0.014 0.000 0.990 77 K CA 0.473 56.773 56.287 0.022 0.000 0.946 77 K CB 0.605 33.134 32.500 0.047 0.000 0.937 77 K HN 1.214 nan 8.250 nan 0.000 0.491 78 A N 0.793 123.606 122.820 -0.011 0.000 2.522 78 A HA 0.498 4.818 4.320 -0.001 0.000 0.294 78 A C -1.316 176.101 177.584 -0.278 0.000 1.001 78 A CA -0.783 51.216 52.037 -0.063 0.000 0.642 78 A CB 1.684 20.647 19.000 -0.062 0.000 1.326 78 A HN 0.453 nan 8.150 nan 0.000 0.435 79 T N 1.361 115.676 114.554 -0.399 0.000 3.355 79 T HA 0.525 4.875 4.350 -0.001 0.000 0.324 79 T C -1.607 172.969 174.700 -0.206 0.000 0.932 79 T CA -0.028 61.973 62.100 -0.165 0.000 1.032 79 T CB -0.055 68.794 68.868 -0.032 0.000 1.027 79 T HN 0.453 nan 8.240 nan 0.000 0.456 80 Y N 1.362 121.707 120.300 0.075 0.000 2.335 80 Y HA 0.493 5.042 4.550 -0.001 0.000 0.323 80 Y C 1.241 177.175 175.900 0.055 0.000 1.224 80 Y CA -0.808 57.336 58.100 0.073 0.000 1.241 80 Y CB 0.791 39.322 38.460 0.118 0.000 1.235 80 Y HN 0.415 nan 8.280 nan 0.000 0.492 81 E N 0.550 120.881 120.200 0.218 0.000 2.385 81 E HA 0.053 4.403 4.350 -0.001 0.000 0.254 81 E C 0.431 177.106 176.600 0.124 0.000 1.228 81 E CA -0.198 56.271 56.400 0.116 0.000 0.956 81 E CB 0.725 30.472 29.700 0.079 0.000 1.116 81 E HN 0.744 nan 8.360 nan 0.000 0.507 82 Q N 0.085 119.936 119.800 0.086 0.000 2.500 82 Q HA -0.072 4.268 4.340 -0.001 0.000 0.213 82 Q C 1.384 177.435 176.000 0.085 0.000 0.974 82 Q CA 0.708 56.560 55.803 0.082 0.000 0.918 82 Q CB -0.021 28.754 28.738 0.062 0.000 0.980 82 Q HN 0.593 nan 8.270 nan 0.000 0.505 83 G N 0.454 109.313 108.800 0.098 0.000 2.798 83 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.202 83 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.202 83 G C 1.144 176.103 174.900 0.098 0.000 1.432 83 G CA 0.762 45.922 45.100 0.100 0.000 0.861 83 G HN 0.170 nan 8.290 nan 0.000 0.598 84 V N 0.351 120.336 119.914 0.118 0.000 3.903 84 V HA 0.335 4.455 4.120 -0.001 0.000 0.195 84 V C -0.259 175.893 176.094 0.097 0.000 1.139 84 V CA 0.665 63.056 62.300 0.152 0.000 1.431 84 V CB 0.369 32.343 31.823 0.252 0.000 1.678 84 V HN 0.692 nan 8.190 nan 0.000 0.469 85 E N 0.542 120.780 120.200 0.062 0.000 2.454 85 E HA 0.293 4.643 4.350 -0.001 0.000 0.315 85 E C -0.983 175.472 176.600 -0.242 0.000 0.907 85 E CA -0.564 55.787 56.400 -0.081 0.000 0.797 85 E CB 1.906 31.544 29.700 -0.104 0.000 1.396 85 E HN 0.357 nan 8.360 nan 0.000 0.389 86 K N 1.427 121.684 120.400 -0.238 0.000 1.909 86 K HA -0.261 4.058 4.320 -0.001 0.000 0.242 86 K C -0.061 176.259 176.600 -0.467 0.000 1.617 86 K CA 1.555 57.669 56.287 -0.287 0.000 0.522 86 K CB -1.262 31.084 32.500 -0.258 0.000 0.770 86 K HN 0.778 nan 8.250 nan 0.000 0.792 87 D N -1.599 118.581 120.400 -0.367 0.000 2.183 87 D HA -0.130 4.509 4.640 -0.001 0.000 0.166 87 D C 1.024 177.181 176.300 -0.239 0.000 0.927 87 D CA 2.135 56.012 54.000 -0.204 0.000 0.984 87 D CB -0.963 39.749 40.800 -0.145 0.000 1.093 87 D HN 0.540 nan 8.370 nan 0.000 0.521 88 K N 1.016 121.146 120.400 -0.449 0.000 2.365 88 K HA 0.140 4.460 4.320 -0.001 0.000 0.197 88 K C 0.538 176.798 176.600 -0.566 0.000 1.042 88 K CA 0.721 56.694 56.287 -0.524 0.000 0.987 88 K CB -0.050 32.070 32.500 -0.633 0.000 0.779 88 K HN 0.315 nan 8.250 nan 0.000 0.484 89 F N -0.323 119.586 119.950 -0.069 0.000 2.603 89 F HA 0.556 5.083 4.527 -0.000 0.000 0.317 89 F C -0.782 175.008 175.800 -0.017 0.000 1.066 89 F CA -1.747 56.218 58.000 -0.057 0.000 0.941 89 F CB 1.266 40.225 39.000 -0.068 0.000 1.291 89 F HN -0.364 nan 8.300 nan 0.000 0.472 90 L N 3.273 124.618 121.223 0.204 0.000 2.329 90 L HA 0.544 4.884 4.340 -0.001 0.000 0.279 90 L C -0.713 176.195 176.870 0.064 0.000 1.014 90 L CA -0.836 54.097 54.840 0.154 0.000 0.814 90 L CB 1.919 44.021 42.059 0.073 0.000 1.257 90 L HN 0.505 nan 8.230 nan 0.000 0.424 91 I N 2.872 123.492 120.570 0.084 0.000 2.378 91 I HA 0.273 4.443 4.170 -0.001 0.000 0.291 91 I C -0.447 175.679 176.117 0.016 0.000 0.992 91 I CA -0.243 61.037 61.300 -0.034 0.000 1.154 91 I CB 1.587 39.534 38.000 -0.089 0.000 1.315 91 I HN 0.684 nan 8.210 nan 0.000 0.448 92 N N 6.249 124.957 118.700 0.014 0.000 2.443 92 N HA 0.244 4.984 4.740 -0.001 0.000 0.269 92 N C -1.228 174.346 175.510 0.107 0.000 0.985 92 N CA -0.349 52.732 53.050 0.052 0.000 0.921 92 N CB 1.137 39.642 38.487 0.030 0.000 1.195 92 N HN 0.708 nan 8.380 nan 0.000 0.492 93 H N 2.778 121.848 119.070 -0.000 0.000 2.866 93 H HA 0.500 5.055 4.556 -0.001 0.000 0.287 93 H C -1.122 174.199 175.328 -0.012 0.000 1.106 93 H CA -0.482 55.563 56.048 -0.004 0.000 1.396 93 H CB 0.873 30.621 29.762 -0.022 0.000 1.469 93 H HN 0.633 nan 8.280 nan 0.000 0.500 94 A N 3.591 126.541 122.820 0.217 0.000 3.234 94 A HA 0.277 4.597 4.320 -0.001 0.000 0.247 94 A C -0.110 177.527 177.584 0.088 0.000 0.938 94 A CA -0.204 51.886 52.037 0.089 0.000 1.039 94 A CB 0.159 19.185 19.000 0.043 0.000 1.197 94 A HN 0.566 nan 8.150 nan 0.000 0.498 95 S N -1.167 114.622 115.700 0.149 0.000 2.658 95 S HA 0.170 4.640 4.470 -0.001 0.000 0.277 95 S C 0.654 175.301 174.600 0.079 0.000 1.078 95 S CA 0.524 58.776 58.200 0.088 0.000 1.124 95 S CB -0.037 63.200 63.200 0.061 0.000 1.016 95 S HN 1.172 nan 8.310 nan 0.000 0.543 96 L N 1.279 122.596 121.223 0.157 0.000 4.884 96 L HA -0.241 4.099 4.340 -0.001 0.000 0.430 96 L C 0.655 177.561 176.870 0.060 0.000 1.087 96 L CA 1.662 56.579 54.840 0.128 0.000 1.033 96 L CB -1.194 40.891 42.059 0.044 0.000 2.030 96 L HN 0.454 nan 8.230 nan 0.000 0.762 97 T N -1.416 113.147 114.554 0.014 0.000 3.207 97 T HA 0.329 4.678 4.350 -0.001 0.000 0.277 97 T C -0.557 174.066 174.700 -0.127 0.000 0.865 97 T CA 0.432 62.476 62.100 -0.093 0.000 0.857 97 T CB 0.459 69.276 68.868 -0.085 0.000 1.240 97 T HN 0.102 nan 8.240 nan 0.000 0.618 98 L N 2.551 123.711 121.223 -0.105 0.000 2.516 98 L HA 0.734 5.073 4.340 -0.001 0.000 0.267 98 L C -1.422 175.341 176.870 -0.178 0.000 0.957 98 L CA -0.287 54.486 54.840 -0.112 0.000 0.860 98 L CB 1.841 43.873 42.059 -0.044 0.000 1.265 98 L HN 0.156 nan 8.230 nan 0.000 0.403 99 S N 3.331 118.907 115.700 -0.207 0.000 2.500 99 S HA 0.800 5.270 4.470 -0.001 0.000 0.301 99 S C -0.689 174.001 174.600 0.150 0.000 1.092 99 S CA -0.244 57.873 58.200 -0.140 0.000 1.030 99 S CB 1.772 64.794 63.200 -0.297 0.000 1.031 99 S HN 0.658 nan 8.310 nan 0.000 0.483 100 T N 5.194 119.812 114.554 0.106 0.000 2.786 100 T HA 0.405 4.754 4.350 -0.001 0.000 0.283 100 T C -0.690 173.892 174.700 -0.195 0.000 0.992 100 T CA -0.601 61.519 62.100 0.032 0.000 0.954 100 T CB 1.014 69.876 68.868 -0.009 0.000 0.934 100 T HN 0.710 nan 8.240 nan 0.000 0.440 101 L N 3.991 124.855 121.223 -0.599 0.000 2.257 101 L HA 0.534 4.874 4.340 -0.001 0.000 0.290 101 L C -0.067 176.496 176.870 -0.513 0.000 1.044 101 L CA -0.208 54.074 54.840 -0.932 0.000 0.810 101 L CB 1.102 41.936 42.059 -2.042 0.000 1.193 101 L HN 0.688 nan 8.230 nan 0.000 0.425 102 T N 4.505 118.889 114.554 -0.283 0.000 2.791 102 T HA 0.390 4.740 4.350 -0.001 0.000 0.288 102 T C -0.457 174.206 174.700 -0.061 0.000 0.999 102 T CA -0.442 61.562 62.100 -0.159 0.000 0.952 102 T CB 0.908 69.722 68.868 -0.089 0.000 0.938 102 T HN 0.279 nan 8.240 nan 0.000 0.444 103 V N 6.893 126.769 119.914 -0.063 0.000 2.427 103 V HA 0.165 4.285 4.120 -0.001 0.000 0.268 103 V C 1.776 177.868 176.094 -0.003 0.000 1.046 103 V CA 0.003 62.326 62.300 0.039 0.000 0.970 103 V CB 0.615 32.450 31.823 0.020 0.000 1.001 103 V HN 1.104 nan 8.190 nan 0.000 0.476 104 T N 2.923 117.471 114.554 -0.009 0.000 2.643 104 T HA -0.167 4.183 4.350 -0.001 0.000 0.264 104 T C 1.843 176.529 174.700 -0.024 0.000 1.045 104 T CA 1.962 64.048 62.100 -0.022 0.000 1.155 104 T CB -0.062 68.785 68.868 -0.036 0.000 0.863 104 T HN 0.605 nan 8.240 nan 0.000 0.420 105 S N -0.667 115.022 115.700 -0.018 0.000 2.620 105 S HA 0.569 5.039 4.470 -0.001 0.000 0.234 105 S C 0.395 174.932 174.600 -0.105 0.000 1.064 105 S CA 0.515 58.700 58.200 -0.024 0.000 0.920 105 S CB -0.272 62.972 63.200 0.072 0.000 0.826 105 S HN 0.913 nan 8.310 nan 0.000 0.557 106 A N 2.090 124.896 122.820 -0.024 0.000 2.302 106 A HA -0.055 4.265 4.320 -0.001 0.000 0.634 106 A C -0.339 177.129 177.584 -0.193 0.000 0.278 106 A CA 0.332 52.356 52.037 -0.021 0.000 0.218 106 A CB -1.897 17.091 19.000 -0.021 0.000 3.675 106 A HN 0.718 nan 8.150 nan 0.000 0.507 107 H N 3.692 122.814 119.070 0.086 0.000 2.855 107 H HA 0.493 5.048 4.556 -0.001 0.000 0.363 107 H C -1.763 173.645 175.328 0.132 0.000 1.185 107 H CA -1.169 54.935 56.048 0.094 0.000 1.174 107 H CB 1.448 31.253 29.762 0.071 0.000 1.857 107 H HN 0.410 nan 8.280 nan 0.000 0.565 108 P HA -0.196 nan 4.420 nan 0.000 0.217 108 P C 0.846 178.294 177.300 0.246 0.000 1.148 108 P CA 1.533 64.771 63.100 0.228 0.000 0.828 108 P CB 0.066 31.884 31.700 0.197 0.000 0.783 109 E N -0.277 120.065 120.200 0.238 0.000 2.401 109 E HA -0.152 4.198 4.350 -0.001 0.000 0.199 109 E C 0.977 177.793 176.600 0.360 0.000 1.023 109 E CA 0.746 57.292 56.400 0.244 0.000 0.859 109 E CB -0.708 29.090 29.700 0.163 0.000 0.780 109 E HN 0.286 nan 8.360 nan 0.000 0.523 110 D N 1.000 121.603 120.400 0.338 0.000 2.360 110 D HA 0.035 4.674 4.640 -0.001 0.000 0.210 110 D C -0.109 176.405 176.300 0.357 0.000 1.047 110 D CA 0.161 54.382 54.000 0.367 0.000 0.854 110 D CB 0.371 41.359 40.800 0.313 0.000 0.936 110 D HN -0.006 nan 8.370 nan 0.000 0.514 111 S N 0.750 116.647 115.700 0.328 0.000 2.506 111 S HA 0.226 4.695 4.470 -0.001 0.000 0.291 111 S C 0.284 175.028 174.600 0.241 0.000 1.230 111 S CA 0.175 58.554 58.200 0.298 0.000 1.107 111 S CB 0.894 64.263 63.200 0.282 0.000 0.942 111 S HN -0.006 nan 8.310 nan 0.000 0.502 112 S N 1.165 116.965 115.700 0.166 0.000 2.727 112 S HA 0.614 5.084 4.470 -0.001 0.000 0.278 112 S C -1.789 172.816 174.600 0.008 0.000 1.186 112 S CA -0.745 57.379 58.200 -0.128 0.000 0.836 112 S CB 0.578 63.336 63.200 -0.736 0.000 1.186 112 S HN 0.523 nan 8.310 nan 0.000 0.499 113 F N 2.563 122.334 119.950 -0.297 0.000 2.404 113 F HA 0.665 5.191 4.527 -0.001 0.000 0.354 113 F C -1.336 174.266 175.800 -0.332 0.000 1.122 113 F CA -0.473 57.416 58.000 -0.186 0.000 1.080 113 F CB 0.386 39.303 39.000 -0.138 0.000 1.131 113 F HN 0.510 nan 8.300 nan 0.000 0.471 114 Y N 6.668 126.615 120.300 -0.589 0.000 2.409 114 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 114 Y C -0.331 175.176 175.900 -0.655 0.000 1.033 114 Y CA -0.946 56.912 58.100 -0.403 0.000 1.094 114 Y CB 1.849 40.228 38.460 -0.135 0.000 1.210 114 Y HN 0.533 nan 8.280 nan 0.000 0.456 115 I N 3.311 123.804 120.570 -0.129 0.000 2.692 115 I HA 0.522 4.692 4.170 -0.001 0.000 0.293 115 I C -1.126 175.028 176.117 0.062 0.000 1.200 115 I CA -0.658 60.573 61.300 -0.115 0.000 1.036 115 I CB 0.916 38.844 38.000 -0.120 0.000 1.258 115 I HN 0.882 nan 8.210 nan 0.000 0.421 116 c N 4.471 122.967 118.600 -0.172 0.000 2.397 116 c HA 0.975 5.544 4.570 -0.001 0.000 0.343 116 c C 0.145 174.097 174.090 -0.230 0.000 1.188 116 c CA -0.256 55.778 56.329 -0.492 0.000 1.992 116 c CB 0.738 42.504 42.510 -1.239 0.000 2.358 116 c HN 0.849 nan 8.230 nan 0.000 0.518 117 S N 1.519 117.049 115.700 -0.284 0.000 2.569 117 S HA 0.881 5.351 4.470 -0.001 0.000 0.280 117 S C -0.819 173.704 174.600 -0.129 0.000 1.111 117 S CA -0.064 57.904 58.200 -0.387 0.000 0.887 117 S CB 1.586 64.206 63.200 -0.967 0.000 1.095 117 S HN 2.311 nan 8.310 nan 0.000 0.476 118 A N 2.110 124.916 122.820 -0.022 0.000 2.374 118 A HA 0.758 5.077 4.320 -0.001 0.000 0.305 118 A C -0.298 177.442 177.584 0.260 0.000 1.053 118 A CA -0.868 51.256 52.037 0.145 0.000 0.726 118 A CB 1.272 20.373 19.000 0.169 0.000 1.229 118 A HN 0.937 nan 8.150 nan 0.000 0.431 119 R N 2.533 123.197 120.500 0.273 0.000 2.267 119 R HA 0.136 4.475 4.340 -0.001 0.000 0.319 119 R C -1.029 175.447 176.300 0.294 0.000 1.067 119 R CA -0.440 55.792 56.100 0.222 0.000 0.936 119 R CB 0.546 30.997 30.300 0.252 0.000 1.006 119 R HN 0.736 nan 8.270 nan 0.000 0.452 120 D N 5.328 125.848 120.400 0.199 0.000 2.412 120 D HA -0.081 4.558 4.640 -0.001 0.000 0.257 120 D C 1.469 177.890 176.300 0.202 0.000 1.217 120 D CA -0.016 54.108 54.000 0.207 0.000 0.897 120 D CB 0.848 41.636 40.800 -0.020 0.000 1.132 120 D HN 0.648 nan 8.370 nan 0.000 0.493 121 L N 2.056 123.432 121.223 0.255 0.000 2.465 121 L HA -0.027 4.313 4.340 -0.001 0.000 0.224 121 L C 1.184 178.245 176.870 0.319 0.000 1.145 121 L CA 0.663 55.653 54.840 0.251 0.000 0.834 121 L CB -0.470 41.714 42.059 0.208 0.000 0.944 121 L HN 0.177 nan 8.230 nan 0.000 0.451 122 T N -0.398 114.310 114.554 0.257 0.000 3.023 122 T HA -0.040 4.310 4.350 -0.001 0.000 0.266 122 T C 2.104 176.919 174.700 0.192 0.000 1.093 122 T CA 1.276 63.537 62.100 0.268 0.000 1.129 122 T CB 0.065 69.042 68.868 0.181 0.000 0.899 122 T HN 0.403 nan 8.240 nan 0.000 0.491 123 S N 0.206 115.944 115.700 0.064 0.000 2.368 123 S HA 0.149 4.619 4.470 -0.001 0.000 0.225 123 S C 1.907 176.300 174.600 -0.344 0.000 1.030 123 S CA 0.965 59.110 58.200 -0.092 0.000 0.999 123 S CB -0.830 62.318 63.200 -0.087 0.000 0.844 123 S HN 0.794 nan 8.310 nan 0.000 0.459 124 G N 1.239 109.705 108.800 -0.556 0.000 2.634 124 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.309 124 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.309 124 G C 1.130 175.660 174.900 -0.616 0.000 1.265 124 G CA 0.633 45.116 45.100 -1.028 0.000 0.998 124 G HN 0.959 nan 8.290 nan 0.000 0.551 125 A N 0.707 123.104 122.820 -0.704 0.000 1.940 125 A HA -0.123 4.197 4.320 -0.001 0.000 0.221 125 A C 1.505 178.695 177.584 -0.656 0.000 1.190 125 A CA 2.238 53.770 52.037 -0.841 0.000 0.647 125 A CB -0.910 17.819 19.000 -0.452 0.000 0.821 125 A HN 1.366 nan 8.150 nan 0.000 0.457 126 N N 0.834 119.297 118.700 -0.396 0.000 2.482 126 N HA 0.094 4.833 4.740 -0.001 0.000 0.242 126 N C -0.765 174.605 175.510 -0.232 0.000 1.100 126 N CA -0.271 52.619 53.050 -0.267 0.000 0.946 126 N CB 0.148 38.524 38.487 -0.186 0.000 1.227 126 N HN 0.292 nan 8.380 nan 0.000 0.508 127 N N 2.320 120.896 118.700 -0.207 0.000 2.508 127 N HA -0.009 4.731 4.740 -0.001 0.000 0.253 127 N C -0.980 174.433 175.510 -0.163 0.000 1.145 127 N CA -0.059 52.914 53.050 -0.129 0.000 0.973 127 N CB 0.244 38.711 38.487 -0.033 0.000 1.305 127 N HN 0.462 nan 8.380 nan 0.000 0.506 128 E N 2.194 122.284 120.200 -0.185 0.000 2.146 128 E HA 0.204 4.554 4.350 -0.001 0.000 0.282 128 E C -0.467 175.872 176.600 -0.435 0.000 0.989 128 E CA -0.486 55.716 56.400 -0.329 0.000 0.799 128 E CB 0.935 30.475 29.700 -0.267 0.000 1.088 128 E HN 0.597 nan 8.360 nan 0.000 0.397 129 Q N 2.558 121.960 119.800 -0.662 0.000 2.433 129 Q HA 0.603 4.943 4.340 -0.001 0.000 0.279 129 Q C -0.916 174.480 176.000 -1.007 0.000 1.105 129 Q CA -0.936 54.499 55.803 -0.613 0.000 0.815 129 Q CB 1.868 30.380 28.738 -0.376 0.000 1.403 129 Q HN 0.314 nan 8.270 nan 0.000 0.435 130 F N 0.128 119.955 119.950 -0.206 0.000 2.578 130 F HA 0.531 5.059 4.527 0.001 0.000 0.311 130 F C -0.840 174.838 175.800 -0.203 0.000 1.094 130 F CA -0.813 57.112 58.000 -0.124 0.000 0.923 130 F CB 1.502 40.485 39.000 -0.029 0.000 1.230 130 F HN 0.415 nan 8.300 nan 0.000 0.450 131 F N 0.860 120.896 119.950 0.142 0.000 2.397 131 F HA 0.655 5.181 4.527 -0.002 0.000 0.331 131 F C 0.958 176.772 175.800 0.023 0.000 1.090 131 F CA -0.661 57.357 58.000 0.030 0.000 1.065 131 F CB 1.306 40.283 39.000 -0.039 0.000 1.184 131 F HN 0.565 nan 8.300 nan 0.000 0.499 132 G N 1.919 110.802 108.800 0.137 0.000 2.572 132 G HA2 0.295 4.255 3.960 -0.001 0.000 0.261 132 G HA3 0.295 4.255 3.960 -0.001 0.000 0.261 132 G C -1.755 173.167 174.900 0.037 0.000 1.197 132 G CA -1.099 44.022 45.100 0.034 0.000 0.870 132 G HN 0.454 nan 8.290 nan 0.000 0.548 133 P HA 0.072 nan 4.420 nan 0.000 0.220 133 P C 0.939 178.233 177.300 -0.010 0.000 1.148 133 P CA 1.593 64.673 63.100 -0.034 0.000 0.803 133 P CB 0.069 31.706 31.700 -0.104 0.000 0.782 134 G N -1.837 106.894 108.800 -0.114 0.000 2.440 134 G HA2 0.058 4.017 3.960 -0.001 0.000 0.684 134 G HA3 0.058 4.017 3.960 -0.001 0.000 0.684 134 G C -1.275 173.421 174.900 -0.339 0.000 1.309 134 G CA -0.729 44.213 45.100 -0.263 0.000 0.931 134 G HN 0.088 nan 8.290 nan 0.000 0.612 135 T N 0.572 114.858 114.554 -0.447 0.000 2.848 135 T HA 0.648 4.997 4.350 -0.001 0.000 0.285 135 T C 0.177 174.762 174.700 -0.192 0.000 0.995 135 T CA -0.588 61.332 62.100 -0.300 0.000 0.970 135 T CB 1.776 70.554 68.868 -0.151 0.000 0.976 135 T HN 0.611 nan 8.240 nan 0.000 0.441 136 R N 2.605 123.018 120.500 -0.145 0.000 2.346 136 R HA 0.406 4.746 4.340 -0.001 0.000 0.309 136 R C -0.774 175.621 176.300 0.159 0.000 1.119 136 R CA -0.677 55.488 56.100 0.108 0.000 1.112 136 R CB 0.281 30.655 30.300 0.124 0.000 1.132 136 R HN 0.442 nan 8.270 nan 0.000 0.538 137 L N 3.153 124.525 121.223 0.249 0.000 2.305 137 L HA 0.374 4.713 4.340 -0.001 0.000 0.281 137 L C -0.295 176.776 176.870 0.335 0.000 1.085 137 L CA 0.399 55.398 54.840 0.266 0.000 0.813 137 L CB 1.530 43.727 42.059 0.230 0.000 1.157 137 L HN 0.533 nan 8.230 nan 0.000 0.436 138 T N 3.338 118.099 114.554 0.345 0.000 2.841 138 T HA 0.575 4.925 4.350 -0.001 0.000 0.285 138 T C -0.782 174.049 174.700 0.219 0.000 0.991 138 T CA -0.537 61.716 62.100 0.255 0.000 0.966 138 T CB 1.367 70.319 68.868 0.139 0.000 0.962 138 T HN 0.740 nan 8.240 nan 0.000 0.438 139 V N 2.864 122.909 119.914 0.218 0.000 2.459 139 V HA 0.860 4.979 4.120 -0.001 0.000 0.295 139 V C -0.291 175.938 176.094 0.225 0.000 1.029 139 V CA -0.004 62.413 62.300 0.194 0.000 0.874 139 V CB 1.446 33.358 31.823 0.148 0.000 0.985 139 V HN 1.237 nan 8.190 nan 0.000 0.438 140 T N 2.857 117.546 114.554 0.225 0.000 2.908 140 T HA 0.416 4.766 4.350 -0.001 0.000 0.290 140 T C 0.577 175.368 174.700 0.152 0.000 1.034 140 T CA -0.034 62.209 62.100 0.239 0.000 1.010 140 T CB 2.061 71.142 68.868 0.354 0.000 1.068 140 T HN 0.934 nan 8.240 nan 0.000 0.481 141 E N 1.006 121.277 120.200 0.120 0.000 2.208 141 E HA 0.036 4.386 4.350 -0.001 0.000 0.193 141 E C -0.201 176.439 176.600 0.067 0.000 0.988 141 E CA 0.833 57.282 56.400 0.083 0.000 0.828 141 E CB 0.305 30.046 29.700 0.069 0.000 0.763 141 E HN 0.537 nan 8.360 nan 0.000 0.478 142 D N -1.896 118.549 120.400 0.075 0.000 2.934 142 D HA 0.138 4.778 4.640 -0.001 0.000 0.230 142 D C 0.253 176.621 176.300 0.114 0.000 1.204 142 D CA -0.408 53.633 54.000 0.069 0.000 0.873 142 D CB 1.401 42.219 40.800 0.030 0.000 1.645 142 D HN -0.055 nan 8.370 nan 0.000 0.502 143 L N 2.735 124.039 121.223 0.136 0.000 2.456 143 L HA -0.025 4.314 4.340 -0.001 0.000 0.224 143 L C 2.238 179.277 176.870 0.282 0.000 1.148 143 L CA 0.593 55.566 54.840 0.222 0.000 0.825 143 L CB -0.128 42.075 42.059 0.239 0.000 0.937 143 L HN 0.407 nan 8.230 nan 0.000 0.450 144 K N 1.016 121.491 120.400 0.124 0.000 2.218 144 K HA -0.213 4.106 4.320 -0.001 0.000 0.205 144 K C 1.459 178.112 176.600 0.088 0.000 1.046 144 K CA 1.698 58.009 56.287 0.040 0.000 0.933 144 K CB -0.051 32.412 32.500 -0.062 0.000 0.728 144 K HN 0.390 nan 8.250 nan 0.000 0.454 145 N N -0.352 118.417 118.700 0.115 0.000 2.515 145 N HA -0.014 4.726 4.740 -0.001 0.000 0.185 145 N C -0.816 174.835 175.510 0.235 0.000 1.109 145 N CA -0.075 53.044 53.050 0.115 0.000 0.903 145 N CB 0.484 38.929 38.487 -0.070 0.000 0.969 145 N HN -0.091 nan 8.380 nan 0.000 0.450 146 V N 1.652 121.692 119.914 0.211 0.000 2.455 146 V HA 0.193 4.313 4.120 -0.001 0.000 0.273 146 V C -0.538 175.556 176.094 0.001 0.000 1.045 146 V CA 0.036 62.527 62.300 0.318 0.000 0.976 146 V CB 0.013 32.017 31.823 0.302 0.000 0.993 146 V HN 0.033 nan 8.190 nan 0.000 0.475 147 F N 6.590 126.699 119.950 0.265 0.000 2.529 147 F HA 0.556 5.082 4.527 -0.001 0.000 0.320 147 F C -2.165 173.485 175.800 -0.251 0.000 1.118 147 F CA -2.423 55.615 58.000 0.062 0.000 0.915 147 F CB 2.613 41.654 39.000 0.068 0.000 1.161 147 F HN 0.320 nan 8.300 nan 0.000 0.445 148 P HA 0.207 nan 4.420 nan 0.000 0.277 148 P C -2.774 174.287 177.300 -0.399 0.000 1.240 148 P CA -1.765 60.809 63.100 -0.877 0.000 0.798 148 P CB 0.413 31.858 31.700 -0.426 0.000 0.979 149 P HA 0.252 nan 4.420 nan 0.000 0.279 149 P C -0.324 176.923 177.300 -0.089 0.000 1.239 149 P CA 0.000 63.023 63.100 -0.129 0.000 0.789 149 P CB 0.692 32.204 31.700 -0.314 0.000 0.933 150 E N 0.991 121.190 120.200 -0.001 0.000 2.259 150 E HA 0.364 4.714 4.350 -0.001 0.000 0.281 150 E C -0.986 175.612 176.600 -0.003 0.000 1.027 150 E CA -0.778 55.618 56.400 -0.006 0.000 0.838 150 E CB 1.022 30.732 29.700 0.018 0.000 1.066 150 E HN 0.162 nan 8.360 nan 0.000 0.401 151 V N 3.387 123.278 119.914 -0.038 0.000 2.483 151 V HA 0.808 4.927 4.120 -0.001 0.000 0.297 151 V C -1.279 174.769 176.094 -0.077 0.000 1.027 151 V CA -0.251 62.015 62.300 -0.056 0.000 0.855 151 V CB 1.261 33.020 31.823 -0.107 0.000 0.995 151 V HN 0.742 nan 8.190 nan 0.000 0.424 152 A N 5.299 128.070 122.820 -0.081 0.000 2.401 152 A HA 0.900 5.219 4.320 -0.001 0.000 0.310 152 A C -1.124 176.272 177.584 -0.314 0.000 1.075 152 A CA -0.521 51.373 52.037 -0.238 0.000 0.746 152 A CB 2.179 20.984 19.000 -0.325 0.000 1.277 152 A HN 1.617 nan 8.150 nan 0.000 0.425 153 V N 2.094 121.759 119.914 -0.416 0.000 2.495 153 V HA 0.767 4.887 4.120 -0.001 0.000 0.298 153 V C -1.720 174.144 176.094 -0.383 0.000 1.031 153 V CA -0.670 61.492 62.300 -0.229 0.000 0.871 153 V CB 1.033 32.840 31.823 -0.027 0.000 0.988 153 V HN 0.665 nan 8.190 nan 0.000 0.432 154 F N 4.746 124.745 119.950 0.082 0.000 2.426 154 F HA 0.529 5.055 4.527 -0.001 0.000 0.348 154 F C 0.689 176.470 175.800 -0.032 0.000 1.124 154 F CA -0.610 57.412 58.000 0.037 0.000 1.008 154 F CB 1.462 40.477 39.000 0.024 0.000 1.139 154 F HN 0.495 nan 8.300 nan 0.000 0.452 155 E N 4.594 124.855 120.200 0.101 0.000 2.354 155 E HA 0.188 4.537 4.350 -0.001 0.000 0.269 155 E C -2.225 174.248 176.600 -0.213 0.000 1.036 155 E CA -1.796 54.539 56.400 -0.107 0.000 0.876 155 E CB 0.115 29.899 29.700 0.139 0.000 1.009 155 E HN 0.261 nan 8.360 nan 0.000 0.416 156 P HA -0.058 nan 4.420 nan 0.000 0.269 156 P C -0.194 176.973 177.300 -0.223 0.000 1.215 156 P CA -0.134 62.707 63.100 -0.432 0.000 0.780 156 P CB 0.795 32.064 31.700 -0.718 0.000 0.898 157 S N 0.590 116.211 115.700 -0.131 0.000 2.560 157 S HA -0.032 4.438 4.470 -0.001 0.000 0.284 157 S C 1.336 175.922 174.600 -0.024 0.000 1.327 157 S CA -0.119 58.050 58.200 -0.052 0.000 1.055 157 S CB 0.158 63.333 63.200 -0.041 0.000 0.868 157 S HN 0.405 nan 8.310 nan 0.000 0.506 158 E N 3.330 123.544 120.200 0.022 0.000 2.274 158 E HA 0.093 4.443 4.350 -0.001 0.000 0.194 158 E C 1.946 178.571 176.600 0.042 0.000 0.996 158 E CA 1.260 57.691 56.400 0.052 0.000 0.840 158 E CB -0.360 29.380 29.700 0.068 0.000 0.772 158 E HN 0.706 nan 8.360 nan 0.000 0.491 159 A N 0.545 123.380 122.820 0.024 0.000 1.902 159 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 159 A C 2.144 179.759 177.584 0.051 0.000 1.181 159 A CA 1.641 53.692 52.037 0.024 0.000 0.623 159 A CB -0.511 18.485 19.000 -0.008 0.000 0.818 159 A HN 0.335 nan 8.150 nan 0.000 0.443 160 E N -0.233 119.983 120.200 0.028 0.000 2.038 160 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 160 E C 1.857 178.483 176.600 0.042 0.000 1.000 160 E CA 1.659 58.078 56.400 0.032 0.000 0.803 160 E CB -0.239 29.442 29.700 -0.032 0.000 0.750 160 E HN 0.664 nan 8.360 nan 0.000 0.448 161 I N 0.423 121.012 120.570 0.031 0.000 2.286 161 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 161 I C 2.553 178.707 176.117 0.063 0.000 1.115 161 I CA 0.662 61.992 61.300 0.049 0.000 1.392 161 I CB -0.134 37.916 38.000 0.084 0.000 1.065 161 I HN 0.018 nan 8.210 nan 0.000 0.418 162 S N -0.733 115.014 115.700 0.077 0.000 2.399 162 S HA -0.248 4.222 4.470 -0.001 0.000 0.231 162 S C 1.931 176.594 174.600 0.105 0.000 1.022 162 S CA 1.704 59.955 58.200 0.084 0.000 0.983 162 S CB -0.239 63.009 63.200 0.082 0.000 0.803 162 S HN 0.606 nan 8.310 nan 0.000 0.480 163 H N -0.333 118.741 119.070 0.006 0.000 2.927 163 H HA 0.185 4.740 4.556 -0.001 0.000 0.255 163 H C 1.717 177.043 175.328 -0.003 0.000 0.974 163 H CA 1.421 57.470 56.048 0.001 0.000 1.199 163 H CB 0.266 30.026 29.762 -0.003 0.000 1.447 163 H HN 0.356 nan 8.280 nan 0.000 0.467 164 T N -2.871 111.628 114.554 -0.091 0.000 2.985 164 T HA 0.100 4.450 4.350 -0.001 0.000 0.254 164 T C 0.699 175.357 174.700 -0.071 0.000 1.021 164 T CA 0.346 62.366 62.100 -0.134 0.000 0.957 164 T CB 0.190 69.022 68.868 -0.060 0.000 1.047 164 T HN 0.171 nan 8.240 nan 0.000 0.511 165 Q N 0.816 120.599 119.800 -0.028 0.000 2.453 165 Q HA -0.157 4.182 4.340 -0.001 0.000 0.294 165 Q C -0.729 175.273 176.000 0.004 0.000 1.295 165 Q CA 0.941 56.744 55.803 0.001 0.000 0.853 165 Q CB -2.062 26.673 28.738 -0.005 0.000 1.193 165 Q HN 0.760 nan 8.270 nan 0.000 0.461 166 K N -1.276 119.121 120.400 -0.005 0.000 2.551 166 K HA 0.858 5.178 4.320 -0.001 0.000 0.269 166 K C -1.638 174.928 176.600 -0.056 0.000 0.949 166 K CA -0.238 56.035 56.287 -0.024 0.000 0.849 166 K CB 1.791 34.264 32.500 -0.045 0.000 1.411 166 K HN 0.118 nan 8.250 nan 0.000 0.432 167 A N 1.366 124.127 122.820 -0.098 0.000 2.332 167 A HA 0.511 4.831 4.320 -0.001 0.000 0.300 167 A C -1.038 176.375 177.584 -0.285 0.000 1.153 167 A CA -0.595 51.303 52.037 -0.231 0.000 0.764 167 A CB 0.990 19.808 19.000 -0.304 0.000 1.174 167 A HN 0.501 nan 8.150 nan 0.000 0.467 168 T N 3.750 118.131 114.554 -0.288 0.000 2.801 168 T HA 0.468 4.818 4.350 -0.001 0.000 0.306 168 T C -0.039 174.472 174.700 -0.316 0.000 1.020 168 T CA -0.117 61.821 62.100 -0.271 0.000 0.948 168 T CB 0.120 68.886 68.868 -0.169 0.000 0.962 168 T HN 0.452 nan 8.240 nan 0.000 0.465 169 L N 3.226 124.214 121.223 -0.393 0.000 2.380 169 L HA 0.511 4.851 4.340 -0.001 0.000 0.273 169 L C 0.246 177.091 176.870 -0.042 0.000 1.138 169 L CA -0.401 54.275 54.840 -0.273 0.000 0.832 169 L CB 0.894 42.733 42.059 -0.366 0.000 1.124 169 L HN 0.370 nan 8.230 nan 0.000 0.454 170 V N 3.984 124.007 119.914 0.180 0.000 2.540 170 V HA 0.439 4.559 4.120 -0.001 0.000 0.302 170 V C -0.750 175.641 176.094 0.495 0.000 1.035 170 V CA -0.569 61.928 62.300 0.329 0.000 0.873 170 V CB 1.733 33.660 31.823 0.175 0.000 0.992 170 V HN 0.919 nan 8.190 nan 0.000 0.428 171 c N 7.091 125.979 118.600 0.480 0.000 2.366 171 c HA 0.833 5.402 4.570 -0.001 0.000 0.345 171 c C -0.598 173.609 174.090 0.196 0.000 1.209 171 c CA -0.567 55.886 56.329 0.205 0.000 2.050 171 c CB 0.856 43.217 42.510 -0.248 0.000 2.359 171 c HN 0.901 nan 8.230 nan 0.000 0.527 172 L N 5.035 126.367 121.223 0.182 0.000 2.471 172 L HA 0.588 4.928 4.340 -0.001 0.000 0.263 172 L C 0.069 177.018 176.870 0.131 0.000 0.985 172 L CA 0.185 55.151 54.840 0.210 0.000 0.868 172 L CB 1.182 43.473 42.059 0.388 0.000 1.203 172 L HN 0.879 nan 8.230 nan 0.000 0.429 173 A N 2.544 125.430 122.820 0.111 0.000 2.260 173 A HA 0.789 5.109 4.320 -0.001 0.000 0.308 173 A C -0.137 177.622 177.584 0.293 0.000 1.254 173 A CA -0.210 51.882 52.037 0.091 0.000 0.874 173 A CB 0.450 19.412 19.000 -0.063 0.000 1.153 173 A HN 0.526 nan 8.150 nan 0.000 0.527 174 T N 1.289 115.996 114.554 0.256 0.000 2.824 174 T HA 0.584 4.934 4.350 -0.001 0.000 0.282 174 T C 0.635 175.473 174.700 0.229 0.000 0.993 174 T CA 0.700 62.937 62.100 0.228 0.000 0.967 174 T CB 1.288 70.229 68.868 0.121 0.000 0.960 174 T HN 2.065 nan 8.240 nan 0.000 0.441 175 G N 3.388 112.249 108.800 0.102 0.000 2.289 175 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.280 175 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.280 175 G C -0.248 174.682 174.900 0.049 0.000 1.089 175 G CA 0.190 45.263 45.100 -0.045 0.000 0.939 175 G HN 0.773 nan 8.290 nan 0.000 0.499 176 F N -1.185 118.800 119.950 0.058 0.000 2.495 176 F HA 0.848 5.375 4.527 -0.001 0.000 0.327 176 F C -0.479 175.525 175.800 0.340 0.000 1.103 176 F CA -2.971 55.084 58.000 0.092 0.000 0.949 176 F CB 1.409 40.371 39.000 -0.062 0.000 1.142 176 F HN 0.129 nan 8.300 nan 0.000 0.457 177 Y N 4.886 125.418 120.300 0.387 0.000 2.421 177 Y HA 0.588 5.138 4.550 -0.000 0.000 0.339 177 Y C -2.740 173.463 175.900 0.504 0.000 0.996 177 Y CA -2.341 56.003 58.100 0.406 0.000 1.046 177 Y CB 2.663 41.308 38.460 0.308 0.000 1.226 177 Y HN 0.507 nan 8.280 nan 0.000 0.445 178 P HA 0.098 nan 4.420 nan 0.000 0.338 178 P C -0.558 176.673 177.300 -0.116 0.000 1.308 178 P CA 0.006 62.747 63.100 -0.600 0.000 0.753 178 P CB 0.983 32.163 31.700 -0.866 0.000 1.579 179 D N -1.478 118.680 120.400 -0.404 0.000 2.856 179 D HA 0.020 4.660 4.640 -0.001 0.000 0.242 179 D C -0.494 175.851 176.300 0.075 0.000 1.226 179 D CA 0.064 53.931 54.000 -0.221 0.000 0.855 179 D CB -1.590 38.907 40.800 -0.505 0.000 1.065 179 D HN 0.289 nan 8.370 nan 0.000 0.462 180 H N -0.428 118.675 119.070 0.056 0.000 2.439 180 H HA 0.370 4.926 4.556 -0.001 0.000 0.239 180 H C -0.283 174.807 175.328 -0.398 0.000 1.432 180 H CA -0.993 54.831 56.048 -0.373 0.000 1.373 180 H CB 0.576 30.076 29.762 -0.438 0.000 1.463 180 H HN 0.010 nan 8.280 nan 0.000 0.530 181 V N -0.345 119.441 119.914 -0.213 0.000 3.040 181 V HA 0.589 4.709 4.120 -0.001 0.000 0.312 181 V C -0.728 175.322 176.094 -0.074 0.000 1.115 181 V CA -1.139 61.054 62.300 -0.177 0.000 0.998 181 V CB 2.659 34.291 31.823 -0.319 0.000 1.042 181 V HN 0.625 nan 8.190 nan 0.000 0.433 182 E N 3.001 123.193 120.200 -0.013 0.000 2.281 182 E HA 0.543 4.892 4.350 -0.001 0.000 0.266 182 E C -1.449 175.169 176.600 0.031 0.000 0.893 182 E CA -0.703 55.743 56.400 0.076 0.000 0.798 182 E CB 2.683 32.504 29.700 0.201 0.000 1.245 182 E HN 0.760 nan 8.360 nan 0.000 0.410 183 L N 2.646 123.879 121.223 0.017 0.000 2.312 183 L HA 0.469 4.809 4.340 -0.001 0.000 0.281 183 L C -0.772 176.114 176.870 0.026 0.000 1.070 183 L CA -0.151 54.670 54.840 -0.032 0.000 0.805 183 L CB 1.064 43.078 42.059 -0.076 0.000 1.174 183 L HN 0.781 nan 8.230 nan 0.000 0.434 184 S N 1.983 117.692 115.700 0.016 0.000 2.575 184 S HA 0.459 4.929 4.470 -0.001 0.000 0.278 184 S C -1.416 173.238 174.600 0.090 0.000 1.139 184 S CA -0.855 57.403 58.200 0.095 0.000 0.954 184 S CB 0.655 64.002 63.200 0.245 0.000 1.054 184 S HN 0.540 nan 8.310 nan 0.000 0.483 185 W N 1.380 122.701 121.300 0.035 0.000 2.316 185 W HA 0.630 5.289 4.660 -0.001 0.000 0.321 185 W C -0.954 175.533 176.519 -0.053 0.000 1.203 185 W CA 0.041 57.434 57.345 0.080 0.000 1.214 185 W CB 0.862 30.337 29.460 0.026 0.000 1.169 185 W HN 0.678 nan 8.180 nan 0.000 0.561 186 W N 3.741 125.172 121.300 0.218 0.000 2.647 186 W HA 0.518 5.178 4.660 -0.000 0.000 0.328 186 W C -1.143 175.417 176.519 0.068 0.000 1.018 186 W CA -1.047 56.354 57.345 0.093 0.000 1.245 186 W CB 1.026 30.507 29.460 0.034 0.000 1.356 186 W HN -0.043 nan 8.180 nan 0.000 0.443 187 V N 6.014 126.034 119.914 0.177 0.000 2.370 187 V HA 0.364 4.484 4.120 -0.001 0.000 0.283 187 V C 0.386 176.498 176.094 0.030 0.000 1.023 187 V CA -0.472 61.840 62.300 0.020 0.000 0.857 187 V CB 0.921 32.755 31.823 0.019 0.000 0.985 187 V HN 0.686 nan 8.190 nan 0.000 0.443 188 N N 5.191 123.878 118.700 -0.021 0.000 2.714 188 N HA -0.225 4.514 4.740 -0.001 0.000 0.252 188 N C 1.065 176.633 175.510 0.096 0.000 1.014 188 N CA 1.321 54.387 53.050 0.026 0.000 0.735 188 N CB -0.991 37.486 38.487 -0.017 0.000 0.924 188 N HN 1.570 nan 8.380 nan 0.000 0.540 189 G N -0.949 107.963 108.800 0.185 0.000 2.336 189 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.233 189 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.233 189 G C 0.093 175.210 174.900 0.362 0.000 1.053 189 G CA 0.794 46.024 45.100 0.216 0.000 0.625 189 G HN 0.562 nan 8.290 nan 0.000 0.511 190 K N 1.728 122.275 120.400 0.244 0.000 2.123 190 K HA 0.525 4.845 4.320 -0.001 0.000 0.259 190 K C 0.520 177.065 176.600 -0.093 0.000 0.960 190 K CA -0.376 55.983 56.287 0.121 0.000 0.872 190 K CB 0.822 33.334 32.500 0.021 0.000 1.079 190 K HN 0.488 nan 8.250 nan 0.000 0.440 191 E N 2.008 121.810 120.200 -0.662 0.000 2.331 191 E HA 0.264 4.613 4.350 -0.001 0.000 0.272 191 E C -0.746 175.488 176.600 -0.610 0.000 1.036 191 E CA -0.905 54.866 56.400 -1.048 0.000 0.864 191 E CB 1.079 29.615 29.700 -1.941 0.000 1.035 191 E HN 0.240 nan 8.360 nan 0.000 0.408 192 V N 1.107 120.729 119.914 -0.486 0.000 2.680 192 V HA 0.300 4.419 4.120 -0.001 0.000 0.309 192 V C 0.166 175.987 176.094 -0.455 0.000 1.052 192 V CA -0.841 61.236 62.300 -0.372 0.000 0.908 192 V CB 1.497 33.221 31.823 -0.165 0.000 1.001 192 V HN 0.843 nan 8.190 nan 0.000 0.431 193 H N 1.365 120.392 119.070 -0.071 0.000 2.652 193 H HA 0.244 4.800 4.556 -0.000 0.000 0.274 193 H C 0.999 176.296 175.328 -0.052 0.000 1.021 193 H CA 0.473 56.497 56.048 -0.039 0.000 1.187 193 H CB 0.835 30.575 29.762 -0.037 0.000 1.505 193 H HN 0.686 nan 8.280 nan 0.000 0.530 194 S N 0.476 116.173 115.700 -0.005 0.000 2.679 194 S HA 0.256 4.726 4.470 -0.001 0.000 0.233 194 S C 1.408 175.964 174.600 -0.074 0.000 0.951 194 S CA 0.312 58.494 58.200 -0.030 0.000 0.973 194 S CB 0.194 63.362 63.200 -0.052 0.000 0.778 194 S HN 0.612 nan 8.310 nan 0.000 0.477 195 G N 0.575 109.324 108.800 -0.084 0.000 5.473 195 G HA2 0.292 4.251 3.960 -0.001 0.000 0.206 195 G HA3 0.292 4.251 3.960 -0.001 0.000 0.206 195 G C -0.577 174.237 174.900 -0.142 0.000 0.904 195 G CA -0.327 44.703 45.100 -0.116 0.000 0.697 195 G HN 0.249 nan 8.290 nan 0.000 0.279 196 V N 0.828 120.694 119.914 -0.079 0.000 2.581 196 V HA 0.837 4.957 4.120 -0.001 0.000 0.303 196 V C -0.059 176.046 176.094 0.020 0.000 1.041 196 V CA -0.693 61.573 62.300 -0.057 0.000 0.907 196 V CB 1.890 33.750 31.823 0.062 0.000 0.994 196 V HN 0.361 nan 8.190 nan 0.000 0.442 197 S N 2.846 118.577 115.700 0.050 0.000 2.789 197 S HA 0.502 4.971 4.470 -0.001 0.000 0.286 197 S C -0.473 174.218 174.600 0.151 0.000 1.153 197 S CA -0.408 57.842 58.200 0.082 0.000 1.084 197 S CB 1.138 64.362 63.200 0.039 0.000 1.036 197 S HN 0.764 nan 8.310 nan 0.000 0.484 198 T N 4.943 119.592 114.554 0.158 0.000 2.767 198 T HA 0.325 4.675 4.350 -0.001 0.000 0.284 198 T C -0.527 174.239 174.700 0.109 0.000 0.973 198 T CA -0.717 61.477 62.100 0.156 0.000 0.996 198 T CB 0.658 69.618 68.868 0.153 0.000 0.927 198 T HN 0.746 nan 8.240 nan 0.000 0.456 199 D N 4.219 124.681 120.400 0.103 0.000 2.488 199 D HA 0.033 4.673 4.640 -0.001 0.000 0.238 199 D C -1.800 174.546 176.300 0.078 0.000 1.138 199 D CA -1.388 52.660 54.000 0.081 0.000 0.873 199 D CB 0.781 41.627 40.800 0.078 0.000 1.183 199 D HN 0.194 nan 8.370 nan 0.000 0.458 200 P HA -0.109 nan 4.420 nan 0.000 0.217 200 P C 0.197 177.531 177.300 0.055 0.000 1.150 200 P CA 1.249 64.379 63.100 0.050 0.000 0.832 200 P CB 0.372 32.090 31.700 0.030 0.000 0.787 201 Q N -0.795 119.041 119.800 0.059 0.000 2.375 201 Q HA 0.352 4.692 4.340 -0.001 0.000 0.271 201 Q C -2.415 173.637 176.000 0.086 0.000 1.074 201 Q CA -2.228 53.612 55.803 0.062 0.000 0.808 201 Q CB 2.355 31.121 28.738 0.047 0.000 1.327 201 Q HN 0.030 nan 8.270 nan 0.000 0.441 202 P HA 0.286 nan 4.420 nan 0.000 0.289 202 P C -1.107 176.283 177.300 0.150 0.000 1.299 202 P CA -0.402 62.785 63.100 0.146 0.000 0.766 202 P CB 0.587 32.402 31.700 0.191 0.000 1.226 203 L N -3.166 118.162 121.223 0.176 0.000 2.410 203 L HA 0.591 4.931 4.340 -0.001 0.000 0.270 203 L C -0.216 176.733 176.870 0.132 0.000 0.983 203 L CA -1.253 53.678 54.840 0.151 0.000 0.822 203 L CB 1.831 43.940 42.059 0.083 0.000 1.285 203 L HN 0.100 nan 8.230 nan 0.000 0.409 204 K N 2.107 122.565 120.400 0.097 0.000 2.472 204 K HA -0.029 4.290 4.320 -0.001 0.000 0.280 204 K C 0.916 177.445 176.600 -0.119 0.000 1.028 204 K CA 0.451 56.662 56.287 -0.127 0.000 1.045 204 K CB 1.036 33.471 32.500 -0.108 0.000 0.902 204 K HN 0.887 nan 8.250 nan 0.000 0.478 205 E N 2.729 122.818 120.200 -0.186 0.000 2.285 205 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 205 E C -0.059 176.470 176.600 -0.118 0.000 0.997 205 E CA 0.857 57.178 56.400 -0.132 0.000 0.845 205 E CB 0.277 29.889 29.700 -0.146 0.000 0.782 205 E HN 0.485 nan 8.360 nan 0.000 0.491 206 Q N 0.597 120.312 119.800 -0.142 0.000 2.907 206 Q HA 0.205 4.544 4.340 -0.001 0.000 0.262 206 Q C -2.202 173.743 176.000 -0.092 0.000 0.997 206 Q CA -2.015 53.724 55.803 -0.107 0.000 0.797 206 Q CB 1.824 30.495 28.738 -0.113 0.000 1.228 206 Q HN 0.118 nan 8.270 nan 0.000 0.466 207 P HA -0.241 nan 4.420 nan 0.000 0.216 207 P C 1.059 178.343 177.300 -0.026 0.000 1.150 207 P CA 1.365 64.443 63.100 -0.038 0.000 0.843 207 P CB 0.343 32.033 31.700 -0.017 0.000 0.787 208 A N -0.477 122.326 122.820 -0.028 0.000 1.933 208 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 208 A C 1.234 178.804 177.584 -0.023 0.000 1.175 208 A CA 0.804 52.829 52.037 -0.020 0.000 0.628 208 A CB -1.332 17.655 19.000 -0.021 0.000 0.814 208 A HN 0.136 nan 8.150 nan 0.000 0.444 209 L N 1.540 122.737 121.223 -0.043 0.000 2.418 209 L HA 0.011 4.351 4.340 -0.001 0.000 0.274 209 L C 1.345 178.192 176.870 -0.038 0.000 1.135 209 L CA 0.326 55.136 54.840 -0.050 0.000 0.870 209 L CB 0.026 42.037 42.059 -0.080 0.000 1.154 209 L HN 0.477 nan 8.230 nan 0.000 0.462 210 N N 3.000 121.692 118.700 -0.014 0.000 2.132 210 N HA -0.177 4.562 4.740 -0.001 0.000 0.191 210 N C 0.198 175.734 175.510 0.043 0.000 1.015 210 N CA 1.821 54.884 53.050 0.023 0.000 0.864 210 N CB 0.314 38.821 38.487 0.032 0.000 1.006 210 N HN 0.733 nan 8.380 nan 0.000 0.430 211 D N -0.643 119.743 120.400 -0.023 0.000 2.879 211 D HA 0.056 4.696 4.640 -0.001 0.000 0.351 211 D C -0.182 175.965 176.300 -0.256 0.000 1.239 211 D CA -0.467 53.504 54.000 -0.049 0.000 0.771 211 D CB -0.317 40.421 40.800 -0.104 0.000 1.176 211 D HN 0.093 nan 8.370 nan 0.000 0.496 212 S N 0.070 115.643 115.700 -0.211 0.000 2.587 212 S HA 0.266 4.736 4.470 -0.001 0.000 0.260 212 S C 0.633 174.997 174.600 -0.393 0.000 1.353 212 S CA -0.437 57.589 58.200 -0.290 0.000 0.995 212 S CB 1.393 64.432 63.200 -0.269 0.000 0.912 212 S HN 0.306 nan 8.310 nan 0.000 0.568 213 R N 0.184 120.473 120.500 -0.350 0.000 2.726 213 R HA 0.409 4.749 4.340 -0.001 0.000 0.272 213 R C -0.981 174.941 176.300 -0.630 0.000 1.097 213 R CA -0.057 55.840 56.100 -0.338 0.000 1.198 213 R CB 0.269 30.416 30.300 -0.255 0.000 1.114 213 R HN 0.696 nan 8.270 nan 0.000 0.550 214 Y N -1.095 118.904 120.300 -0.501 0.000 2.549 214 Y HA 0.409 4.959 4.550 -0.000 0.000 0.339 214 Y C -0.131 175.293 175.900 -0.793 0.000 1.053 214 Y CA -0.666 57.018 58.100 -0.692 0.000 1.105 214 Y CB 2.298 40.233 38.460 -0.874 0.000 1.258 214 Y HN 0.520 nan 8.280 nan 0.000 0.478 215 S N 2.740 118.348 115.700 -0.153 0.000 2.541 215 S HA 0.718 5.188 4.470 -0.001 0.000 0.280 215 S C -1.688 173.066 174.600 0.257 0.000 1.112 215 S CA -0.839 57.432 58.200 0.118 0.000 0.925 215 S CB 2.080 65.331 63.200 0.085 0.000 1.067 215 S HN 0.605 nan 8.310 nan 0.000 0.479 216 L N 2.356 123.809 121.223 0.383 0.000 2.388 216 L HA 0.809 5.149 4.340 -0.001 0.000 0.264 216 L C -0.550 176.433 176.870 0.188 0.000 0.998 216 L CA -0.325 54.684 54.840 0.282 0.000 0.817 216 L CB 2.291 44.548 42.059 0.330 0.000 1.338 216 L HN 1.080 nan 8.230 nan 0.000 0.414 217 S N 1.877 117.666 115.700 0.149 0.000 2.634 217 S HA 0.808 5.278 4.470 -0.001 0.000 0.296 217 S C -0.905 173.788 174.600 0.155 0.000 1.104 217 S CA -0.545 57.739 58.200 0.140 0.000 0.920 217 S CB 2.223 65.497 63.200 0.124 0.000 1.111 217 S HN 0.632 nan 8.310 nan 0.000 0.493 218 S N 0.170 115.998 115.700 0.214 0.000 2.556 218 S HA 0.679 5.149 4.470 -0.001 0.000 0.271 218 S C -1.747 173.133 174.600 0.466 0.000 1.135 218 S CA -0.941 57.460 58.200 0.334 0.000 0.858 218 S CB 1.104 64.549 63.200 0.409 0.000 1.114 218 S HN 0.877 nan 8.310 nan 0.000 0.468 219 R N 3.109 123.806 120.500 0.329 0.000 2.480 219 R HA 0.512 4.851 4.340 -0.001 0.000 0.306 219 R C -1.216 174.932 176.300 -0.254 0.000 0.958 219 R CA -0.771 55.394 56.100 0.108 0.000 0.861 219 R CB 0.977 31.281 30.300 0.006 0.000 1.171 219 R HN 0.570 nan 8.270 nan 0.000 0.445 220 L N 3.339 124.050 121.223 -0.853 0.000 2.272 220 L HA 0.429 4.769 4.340 -0.001 0.000 0.289 220 L C -0.288 176.234 176.870 -0.580 0.000 1.032 220 L CA -0.574 53.630 54.840 -1.060 0.000 0.810 220 L CB 0.935 41.874 42.059 -1.866 0.000 1.205 220 L HN 0.638 nan 8.230 nan 0.000 0.422 221 R N 4.928 125.205 120.500 -0.371 0.000 2.415 221 R HA 0.481 4.821 4.340 -0.001 0.000 0.292 221 R C -1.853 174.328 176.300 -0.199 0.000 1.295 221 R CA -0.273 55.673 56.100 -0.257 0.000 1.137 221 R CB 1.524 31.713 30.300 -0.183 0.000 1.135 221 R HN 0.491 nan 8.270 nan 0.000 0.560 222 V N 3.039 122.845 119.914 -0.179 0.000 2.960 222 V HA 0.665 4.785 4.120 -0.001 0.000 0.315 222 V C -1.125 174.953 176.094 -0.028 0.000 1.087 222 V CA 0.483 62.701 62.300 -0.137 0.000 0.982 222 V CB 2.085 33.773 31.823 -0.225 0.000 1.039 222 V HN 1.063 nan 8.190 nan 0.000 0.437 223 S N 3.429 119.124 115.700 -0.008 0.000 3.461 223 S HA 0.103 4.573 4.470 -0.001 0.000 0.820 223 S C 0.046 174.725 174.600 0.131 0.000 1.142 223 S CA 0.701 58.989 58.200 0.146 0.000 1.078 223 S CB -1.459 62.022 63.200 0.469 0.000 0.674 223 S HN 2.423 nan 8.310 nan 0.000 0.333 224 A N 2.146 125.060 122.820 0.156 0.000 2.042 224 A HA 0.413 4.732 4.320 -0.001 0.000 0.207 224 A C 2.269 179.989 177.584 0.227 0.000 1.598 224 A CA 1.240 53.376 52.037 0.164 0.000 0.818 224 A CB -1.242 17.819 19.000 0.100 0.000 1.169 224 A HN 2.164 nan 8.150 nan 0.000 0.548 225 T N -1.834 112.832 114.554 0.187 0.000 2.849 225 T HA -0.184 4.166 4.350 -0.001 0.000 0.270 225 T C 1.639 176.469 174.700 0.217 0.000 1.066 225 T CA 1.681 63.883 62.100 0.170 0.000 1.130 225 T CB -0.540 68.407 68.868 0.131 0.000 0.864 225 T HN 0.281 nan 8.240 nan 0.000 0.481 226 F N 0.894 120.932 119.950 0.147 0.000 2.146 226 F HA 0.055 4.581 4.527 -0.000 0.000 0.298 226 F C 2.294 178.274 175.800 0.300 0.000 1.096 226 F CA 0.955 59.068 58.000 0.189 0.000 1.275 226 F CB -0.325 38.786 39.000 0.186 0.000 1.008 226 F HN 0.290 nan 8.300 nan 0.000 0.480 227 W N 1.421 122.883 121.300 0.271 0.000 2.392 227 W HA -0.159 4.501 4.660 -0.000 0.000 0.279 227 W C 0.795 177.372 176.519 0.097 0.000 1.225 227 W CA 1.122 58.557 57.345 0.150 0.000 1.233 227 W CB -0.345 29.127 29.460 0.019 0.000 1.122 227 W HN 0.167 nan 8.180 nan 0.000 0.561 228 Q N 1.164 120.938 119.800 -0.044 0.000 2.212 228 Q HA 0.002 4.342 4.340 -0.001 0.000 0.213 228 Q C -0.144 175.767 176.000 -0.148 0.000 0.874 228 Q CA -0.050 55.655 55.803 -0.163 0.000 0.965 228 Q CB -0.203 28.549 28.738 0.023 0.000 1.074 228 Q HN 0.190 nan 8.270 nan 0.000 0.473 229 N N -1.030 117.564 118.700 -0.176 0.000 2.346 229 N HA 0.216 4.956 4.740 -0.001 0.000 0.289 229 N C -2.787 172.635 175.510 -0.146 0.000 1.027 229 N CA -1.869 51.093 53.050 -0.145 0.000 0.864 229 N CB 2.067 40.484 38.487 -0.117 0.000 1.370 229 N HN -0.240 nan 8.380 nan 0.000 0.481 230 P HA 0.120 nan 4.420 nan 0.000 0.242 230 P C 0.690 178.041 177.300 0.085 0.000 1.197 230 P CA 0.487 63.572 63.100 -0.025 0.000 0.765 230 P CB 0.216 31.887 31.700 -0.049 0.000 0.936 231 R N -1.268 119.243 120.500 0.019 0.000 2.240 231 R HA 0.075 4.414 4.340 -0.001 0.000 0.203 231 R C 0.346 176.669 176.300 0.038 0.000 1.011 231 R CA 0.262 56.395 56.100 0.055 0.000 1.007 231 R CB -0.365 29.926 30.300 -0.014 0.000 0.911 231 R HN 0.197 nan 8.270 nan 0.000 0.468 232 N N 1.195 119.838 118.700 -0.094 0.000 2.499 232 N HA 0.013 4.753 4.740 -0.001 0.000 0.281 232 N C -1.021 174.253 175.510 -0.393 0.000 1.098 232 N CA -0.053 52.794 53.050 -0.338 0.000 0.979 232 N CB 1.061 39.170 38.487 -0.630 0.000 1.121 232 N HN 0.133 nan 8.380 nan 0.000 0.466 233 H N 1.953 120.573 119.070 -0.751 0.000 2.762 233 H HA 0.394 4.950 4.556 -0.001 0.000 0.310 233 H C -1.296 173.605 175.328 -0.712 0.000 1.004 233 H CA -0.568 54.895 56.048 -0.975 0.000 1.267 233 H CB -0.111 29.029 29.762 -1.037 0.000 1.437 233 H HN 0.304 nan 8.280 nan 0.000 0.498 234 F N 4.274 123.841 119.950 -0.638 0.000 2.421 234 F HA 0.508 5.034 4.527 -0.001 0.000 0.337 234 F C 0.439 176.011 175.800 -0.379 0.000 1.105 234 F CA -0.699 57.147 58.000 -0.258 0.000 1.049 234 F CB 1.346 40.387 39.000 0.069 0.000 1.139 234 F HN 0.401 nan 8.300 nan 0.000 0.479 235 R N 2.550 123.091 120.500 0.069 0.000 2.533 235 R HA 0.485 4.825 4.340 -0.001 0.000 0.288 235 R C -1.894 174.453 176.300 0.077 0.000 1.039 235 R CA -0.509 55.585 56.100 -0.011 0.000 0.909 235 R CB 1.647 31.889 30.300 -0.096 0.000 1.195 235 R HN 0.877 nan 8.270 nan 0.000 0.438 236 c N 4.019 122.524 118.600 -0.157 0.000 2.307 236 c HA 0.448 5.018 4.570 -0.001 0.000 0.340 236 c C -0.280 173.654 174.090 -0.260 0.000 1.275 236 c CA -0.155 55.902 56.329 -0.453 0.000 1.811 236 c CB 0.913 42.994 42.510 -0.716 0.000 2.372 236 c HN 0.890 nan 8.230 nan 0.000 0.531 237 Q N 3.990 123.676 119.800 -0.190 0.000 2.330 237 Q HA 0.673 5.013 4.340 -0.001 0.000 0.269 237 Q C -1.506 174.422 176.000 -0.120 0.000 1.022 237 Q CA -0.433 55.291 55.803 -0.132 0.000 0.796 237 Q CB 1.749 30.432 28.738 -0.092 0.000 1.271 237 Q HN 0.702 nan 8.270 nan 0.000 0.450 238 V N 3.926 123.752 119.914 -0.147 0.000 2.326 238 V HA 0.232 4.352 4.120 -0.001 0.000 0.281 238 V C -0.499 175.507 176.094 -0.147 0.000 1.015 238 V CA -0.831 61.375 62.300 -0.155 0.000 0.823 238 V CB 1.271 32.966 31.823 -0.214 0.000 1.009 238 V HN 0.739 nan 8.190 nan 0.000 0.436 239 Q N 3.923 123.642 119.800 -0.134 0.000 2.296 239 Q HA 0.345 4.685 4.340 -0.001 0.000 0.263 239 Q C -1.148 174.674 176.000 -0.297 0.000 1.026 239 Q CA 0.195 55.861 55.803 -0.228 0.000 0.912 239 Q CB 0.642 29.252 28.738 -0.213 0.000 1.198 239 Q HN 0.598 nan 8.270 nan 0.000 0.407 240 F N 4.751 124.412 119.950 -0.482 0.000 2.443 240 F HA 0.463 4.990 4.527 -0.000 0.000 0.335 240 F C -1.568 173.906 175.800 -0.543 0.000 1.104 240 F CA -1.021 56.726 58.000 -0.421 0.000 1.013 240 F CB 0.900 39.746 39.000 -0.257 0.000 1.136 240 F HN 0.524 nan 8.300 nan 0.000 0.470 241 Y N 5.065 124.765 120.300 -1.000 0.000 2.478 241 Y HA 0.576 5.126 4.550 -0.000 0.000 0.329 241 Y C 0.560 175.837 175.900 -1.039 0.000 0.967 241 Y CA -0.398 57.209 58.100 -0.821 0.000 1.255 241 Y CB 1.159 39.214 38.460 -0.675 0.000 1.103 241 Y HN 0.771 nan 8.280 nan 0.000 0.497 242 G N 2.033 110.388 108.800 -0.742 0.000 3.234 242 G HA2 0.552 4.512 3.960 -0.001 0.000 0.159 242 G HA3 0.552 4.512 3.960 -0.001 0.000 0.159 242 G C -0.718 174.116 174.900 -0.110 0.000 1.175 242 G CA -1.079 43.760 45.100 -0.435 0.000 0.900 242 G HN 0.402 nan 8.290 nan 0.000 0.621 243 L N 1.127 122.325 121.223 -0.042 0.000 2.439 243 L HA 0.357 4.696 4.340 -0.001 0.000 0.269 243 L C 1.070 177.935 176.870 -0.009 0.000 1.179 243 L CA -0.279 54.559 54.840 -0.003 0.000 0.828 243 L CB 1.199 43.252 42.059 -0.010 0.000 1.106 243 L HN 0.416 nan 8.230 nan 0.000 0.467 244 S N 0.684 116.397 115.700 0.021 0.000 2.624 244 S HA 0.049 4.519 4.470 -0.001 0.000 0.263 244 S C 1.203 175.813 174.600 0.018 0.000 1.287 244 S CA -0.653 57.560 58.200 0.022 0.000 0.990 244 S CB 0.814 64.035 63.200 0.036 0.000 0.950 244 S HN 0.751 nan 8.310 nan 0.000 0.561 245 E N 1.954 122.163 120.200 0.015 0.000 2.338 245 E HA -0.170 4.180 4.350 -0.001 0.000 0.197 245 E C 0.954 177.573 176.600 0.031 0.000 1.007 245 E CA 1.039 57.449 56.400 0.017 0.000 0.849 245 E CB -0.554 29.153 29.700 0.012 0.000 0.774 245 E HN 0.592 nan 8.360 nan 0.000 0.506 246 N N 1.122 119.843 118.700 0.034 0.000 2.398 246 N HA -0.033 4.707 4.740 -0.001 0.000 0.188 246 N C -0.335 175.207 175.510 0.053 0.000 1.122 246 N CA 0.021 53.094 53.050 0.039 0.000 0.866 246 N CB 0.243 38.749 38.487 0.032 0.000 0.970 246 N HN 0.042 nan 8.380 nan 0.000 0.462 247 D N 0.579 121.018 120.400 0.065 0.000 2.313 247 D HA -0.013 4.627 4.640 -0.001 0.000 0.247 247 D C -0.216 176.159 176.300 0.124 0.000 1.094 247 D CA -0.079 53.977 54.000 0.092 0.000 0.925 247 D CB 1.095 41.957 40.800 0.102 0.000 1.188 247 D HN 0.249 nan 8.370 nan 0.000 0.430 248 E N 1.463 121.742 120.200 0.132 0.000 2.290 248 E HA 0.113 4.463 4.350 -0.001 0.000 0.277 248 E C -1.318 175.439 176.600 0.261 0.000 1.035 248 E CA -0.361 56.124 56.400 0.142 0.000 0.873 248 E CB 0.718 30.467 29.700 0.082 0.000 1.029 248 E HN 0.320 nan 8.360 nan 0.000 0.419 249 W N 5.224 126.529 121.300 0.008 0.000 3.042 249 W HA 0.243 4.903 4.660 -0.001 0.000 0.337 249 W C -0.978 175.541 176.519 0.000 0.000 1.086 249 W CA -0.452 56.894 57.345 0.002 0.000 1.236 249 W CB 2.003 31.464 29.460 0.002 0.000 1.381 249 W HN 0.701 nan 8.180 nan 0.000 0.472 250 T N 0.374 114.615 114.554 -0.522 0.000 3.087 250 T HA 0.093 4.443 4.350 -0.001 0.000 0.283 250 T C 0.179 174.626 174.700 -0.421 0.000 0.956 250 T CA -0.097 61.806 62.100 -0.329 0.000 0.894 250 T CB 0.885 69.626 68.868 -0.211 0.000 1.160 250 T HN 0.237 nan 8.240 nan 0.000 0.532 251 Q N 1.652 120.943 119.800 -0.849 0.000 2.443 251 Q HA 0.321 4.661 4.340 -0.001 0.000 0.232 251 Q C 0.701 176.670 176.000 -0.053 0.000 1.026 251 Q CA 0.167 55.688 55.803 -0.470 0.000 0.924 251 Q CB 0.565 28.935 28.738 -0.615 0.000 1.256 251 Q HN 0.031 nan 8.270 nan 0.000 0.519 252 D N -0.049 120.364 120.400 0.022 0.000 2.097 252 D HA -0.085 4.554 4.640 -0.001 0.000 0.197 252 D C 0.066 176.474 176.300 0.180 0.000 0.984 252 D CA 0.956 55.010 54.000 0.090 0.000 0.826 252 D CB -0.006 40.828 40.800 0.056 0.000 0.973 252 D HN 0.482 nan 8.370 nan 0.000 0.460 253 R N 0.619 121.253 120.500 0.222 0.000 2.827 253 R HA 0.383 4.722 4.340 -0.001 0.000 0.269 253 R C -0.031 176.428 176.300 0.265 0.000 1.048 253 R CA -0.394 55.840 56.100 0.223 0.000 1.173 253 R CB 0.371 30.798 30.300 0.211 0.000 1.070 253 R HN -0.070 nan 8.270 nan 0.000 0.498 254 A N 2.150 125.029 122.820 0.100 0.000 2.546 254 A HA 0.029 4.348 4.320 -0.001 0.000 0.243 254 A C 0.061 177.482 177.584 -0.271 0.000 1.063 254 A CA -0.101 51.920 52.037 -0.026 0.000 0.757 254 A CB 0.028 19.003 19.000 -0.042 0.000 0.991 254 A HN 0.769 nan 8.150 nan 0.000 0.503 255 K N 2.870 122.966 120.400 -0.508 0.000 2.491 255 K HA 0.062 4.381 4.320 -0.001 0.000 0.279 255 K C -2.121 174.110 176.600 -0.614 0.000 1.026 255 K CA -0.866 54.805 56.287 -1.026 0.000 1.070 255 K CB 0.297 32.405 32.500 -0.653 0.000 0.887 255 K HN 0.365 nan 8.250 nan 0.000 0.481 256 P HA 0.032 nan 4.420 nan 0.000 0.231 256 P C -0.815 176.448 177.300 -0.061 0.000 1.756 256 P CA -0.239 62.728 63.100 -0.222 0.000 0.990 256 P CB 0.025 31.634 31.700 -0.152 0.000 1.973 257 V N 0.430 120.284 119.914 -0.101 0.000 2.999 257 V HA 0.029 4.148 4.120 -0.001 0.000 0.307 257 V C 1.420 177.509 176.094 -0.008 0.000 1.084 257 V CA -0.186 62.077 62.300 -0.063 0.000 1.155 257 V CB 0.073 31.853 31.823 -0.071 0.000 0.975 257 V HN 0.372 nan 8.190 nan 0.000 0.490 258 T N 4.587 119.086 114.554 -0.092 0.000 2.871 258 T HA 0.296 4.646 4.350 -0.001 0.000 0.296 258 T C -0.310 174.322 174.700 -0.113 0.000 0.998 258 T CA 0.101 62.094 62.100 -0.178 0.000 1.162 258 T CB -0.202 68.550 68.868 -0.193 0.000 0.947 258 T HN 0.993 nan 8.240 nan 0.000 0.536 259 Q N 3.405 123.147 119.800 -0.096 0.000 2.685 259 Q HA 0.563 4.902 4.340 -0.001 0.000 0.301 259 Q C -1.637 174.302 176.000 -0.103 0.000 0.924 259 Q CA -1.186 54.574 55.803 -0.071 0.000 0.755 259 Q CB 1.243 29.972 28.738 -0.015 0.000 1.470 259 Q HN 0.635 nan 8.270 nan 0.000 0.434 260 I N 2.090 122.597 120.570 -0.105 0.000 2.354 260 I HA 0.344 4.514 4.170 -0.001 0.000 0.286 260 I C -0.546 175.505 176.117 -0.109 0.000 1.007 260 I CA -0.969 60.257 61.300 -0.122 0.000 1.167 260 I CB 1.837 39.754 38.000 -0.138 0.000 1.320 260 I HN 0.481 nan 8.210 nan 0.000 0.458 261 V N 3.242 123.088 119.914 -0.113 0.000 2.427 261 V HA 0.814 4.933 4.120 -0.001 0.000 0.286 261 V C 0.089 176.106 176.094 -0.127 0.000 1.034 261 V CA -0.387 61.846 62.300 -0.111 0.000 0.893 261 V CB 1.140 32.896 31.823 -0.112 0.000 0.982 261 V HN 0.724 nan 8.190 nan 0.000 0.452 262 S N 2.499 118.131 115.700 -0.114 0.000 2.549 262 S HA 0.972 5.442 4.470 -0.001 0.000 0.280 262 S C -0.397 174.143 174.600 -0.099 0.000 1.109 262 S CA -0.318 57.807 58.200 -0.125 0.000 0.905 262 S CB 1.916 65.035 63.200 -0.135 0.000 1.081 262 S HN 1.820 nan 8.310 nan 0.000 0.477 263 A N 1.474 124.227 122.820 -0.112 0.000 2.401 263 A HA 0.855 5.175 4.320 -0.001 0.000 0.310 263 A C -0.592 176.955 177.584 -0.062 0.000 1.075 263 A CA -0.879 51.108 52.037 -0.084 0.000 0.746 263 A CB 1.267 20.198 19.000 -0.116 0.000 1.277 263 A HN 0.962 nan 8.150 nan 0.000 0.425 264 E N 0.649 120.845 120.200 -0.007 0.000 2.312 264 E HA 0.803 5.152 4.350 -0.001 0.000 0.267 264 E C -0.580 176.064 176.600 0.074 0.000 0.894 264 E CA -0.941 55.456 56.400 -0.005 0.000 0.773 264 E CB 2.202 31.934 29.700 0.052 0.000 1.241 264 E HN 0.949 nan 8.360 nan 0.000 0.432 265 A N 1.509 124.357 122.820 0.046 0.000 2.530 265 A HA 0.770 5.090 4.320 -0.001 0.000 0.288 265 A C -2.014 175.651 177.584 0.135 0.000 1.172 265 A CA -0.870 51.307 52.037 0.233 0.000 0.733 265 A CB 1.006 20.197 19.000 0.318 0.000 1.320 265 A HN 0.635 nan 8.150 nan 0.000 0.419 266 W N -0.810 120.653 121.300 0.271 0.000 3.033 266 W HA 0.566 5.226 4.660 -0.000 0.000 0.336 266 W C 0.609 177.064 176.519 -0.107 0.000 1.173 266 W CA -0.048 57.402 57.345 0.174 0.000 1.185 266 W CB 1.595 31.106 29.460 0.086 0.000 1.425 266 W HN 1.099 nan 8.180 nan 0.000 0.536 267 G N 2.037 110.850 108.800 0.021 0.000 2.484 267 G HA2 0.422 4.381 3.960 -0.001 0.000 0.235 267 G HA3 0.422 4.381 3.960 -0.001 0.000 0.235 267 G C -0.111 174.459 174.900 -0.550 0.000 1.282 267 G CA -0.356 44.390 45.100 -0.590 0.000 0.857 267 G HN 0.423 nan 8.290 nan 0.000 0.571 268 R N 0.000 119.997 120.500 -0.839 0.000 2.786 268 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 268 R CA 0.000 55.866 56.100 -0.390 0.000 0.921 268 R CB 0.000 30.161 30.300 -0.231 0.000 0.687 268 R HN 0.000 nan 8.270 nan 0.000 0.535