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 2qm4_1_C DATA FIRST_RESID -1 DATA SEQUENCE SGXEELEQGL LXQPWAWLQL AENSLLAKVF ITKQGYALLV SDLQQVWHEQ DATA SEQUENCE VDTSVVSQRA KELNKRLTAP PAAFLCHLDN LLRPLLKDAA HPSEATFSCD DATA SEQUENCE CVADALILRV RSELSGLPFY WNFHCXLASP SLVSQHLIRP LXGXSLALQC DATA SEQUENCE QVRELATLLH XKDLEIQDYQ ESGATLIRDR LKTEPFEENS FLEQFXIEKL DATA SEQUENCE PEACSIGDGK PFVXNLQDLY XAVTTQEVQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.629 174.600 0.049 0.000 1.055 -1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 -1 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 E N 1.460 121.704 120.200 0.074 0.000 2.106 3 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 3 E C 2.017 178.697 176.600 0.133 0.000 0.984 3 E CA 1.001 57.453 56.400 0.086 0.000 0.806 3 E CB 0.179 29.950 29.700 0.119 0.000 0.750 3 E HN 0.175 nan 8.360 nan 0.000 0.458 4 L N 0.930 122.278 121.223 0.208 0.000 2.046 4 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 4 L C 2.337 179.324 176.870 0.195 0.000 1.077 4 L CA 0.941 55.981 54.840 0.334 0.000 0.747 4 L CB -0.307 41.928 42.059 0.294 0.000 0.896 4 L HN 0.133 nan 8.230 nan 0.000 0.432 5 E N -0.248 120.028 120.200 0.127 0.000 2.107 5 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 5 E C 2.024 178.630 176.600 0.010 0.000 0.982 5 E CA 0.845 57.313 56.400 0.113 0.000 0.809 5 E CB -0.086 29.686 29.700 0.121 0.000 0.756 5 E HN 0.531 nan 8.360 nan 0.000 0.459 6 Q N 0.433 120.195 119.800 -0.064 0.000 2.079 6 Q HA -0.107 4.232 4.340 -0.000 0.000 0.200 6 Q C 2.094 177.916 176.000 -0.296 0.000 0.974 6 Q CA 1.725 57.447 55.803 -0.136 0.000 0.840 6 Q CB -0.294 28.385 28.738 -0.100 0.000 0.898 6 Q HN 0.232 nan 8.270 nan 0.000 0.430 7 G N 1.428 109.869 108.800 -0.598 0.000 2.418 7 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 7 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 7 G C 1.372 175.742 174.900 -0.884 0.000 1.158 7 G CA 0.843 45.135 45.100 -1.347 0.000 0.771 7 G HN 0.387 nan 8.290 nan 0.000 0.545 8 L N -0.124 120.837 121.223 -0.438 0.000 2.042 8 L HA 0.117 4.456 4.340 -0.000 0.000 0.210 8 L C 1.551 178.479 176.870 0.097 0.000 1.076 8 L CA 0.740 55.579 54.840 -0.003 0.000 0.749 8 L CB -0.559 41.598 42.059 0.165 0.000 0.893 8 L HN 0.212 nan 8.230 nan 0.000 0.432 12 P HA 0.287 nan 4.420 nan 0.000 0.276 12 P C -0.635 176.550 177.300 -0.192 0.000 1.261 12 P CA -0.315 62.772 63.100 -0.022 0.000 0.800 12 P CB 0.727 32.433 31.700 0.011 0.000 1.066 13 W N 0.222 121.327 121.300 -0.325 0.000 2.261 13 W HA 0.515 5.175 4.660 -0.000 0.000 0.323 13 W C 0.346 176.797 176.519 -0.114 0.000 1.243 13 W CA 0.101 57.333 57.345 -0.188 0.000 1.210 13 W CB 0.941 30.308 29.460 -0.155 0.000 1.149 13 W HN 0.387 nan 8.180 nan 0.000 0.562 14 A N 2.898 125.873 122.820 0.260 0.000 2.386 14 A HA 0.693 5.013 4.320 -0.000 0.000 0.308 14 A C -2.261 175.483 177.584 0.267 0.000 1.128 14 A CA -0.727 51.419 52.037 0.180 0.000 0.789 14 A CB 0.860 19.902 19.000 0.069 0.000 1.325 14 A HN 0.720 nan 8.150 nan 0.000 0.437 15 W N 1.682 122.997 121.300 0.024 0.000 2.417 15 W HA 0.607 5.266 4.660 -0.000 0.000 0.315 15 W C -1.609 174.885 176.519 -0.042 0.000 1.045 15 W CA -0.563 56.789 57.345 0.012 0.000 1.221 15 W CB 1.497 30.963 29.460 0.009 0.000 1.309 15 W HN 0.558 nan 8.180 nan 0.000 0.453 16 L N 6.276 127.153 121.223 -0.578 0.000 2.319 16 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 16 L C -0.412 175.912 176.870 -0.910 0.000 1.005 16 L CA -0.560 53.912 54.840 -0.613 0.000 0.828 16 L CB 1.337 43.119 42.059 -0.462 0.000 1.227 16 L HN 0.498 nan 8.230 nan 0.000 0.415 17 Q N 3.718 123.015 119.800 -0.837 0.000 2.295 17 Q HA 0.555 4.895 4.340 -0.000 0.000 0.259 17 Q C -1.422 174.380 176.000 -0.329 0.000 0.976 17 Q CA 0.290 55.704 55.803 -0.648 0.000 0.923 17 Q CB 0.832 29.352 28.738 -0.363 0.000 1.185 17 Q HN 0.709 nan 8.270 nan 0.000 0.410 18 L N 2.506 123.581 121.223 -0.246 0.000 2.299 18 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 18 L C 1.238 178.082 176.870 -0.042 0.000 1.012 18 L CA -0.115 54.668 54.840 -0.095 0.000 0.816 18 L CB 0.360 42.369 42.059 -0.083 0.000 1.355 18 L HN 0.758 nan 8.230 nan 0.000 0.457 19 A N -0.256 122.566 122.820 0.003 0.000 1.859 19 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 19 A C 1.858 179.442 177.584 0.000 0.000 1.209 19 A CA 2.414 54.457 52.037 0.011 0.000 0.639 19 A CB -0.522 18.489 19.000 0.019 0.000 0.835 19 A HN 0.830 nan 8.150 nan 0.000 0.450 20 E N -1.015 119.180 120.200 -0.009 0.000 2.562 20 E HA 0.090 4.439 4.350 -0.000 0.000 0.214 20 E C -0.234 176.360 176.600 -0.010 0.000 0.979 20 E CA 0.046 56.443 56.400 -0.004 0.000 1.002 20 E CB 0.125 29.824 29.700 -0.002 0.000 1.048 20 E HN 0.870 nan 8.360 nan 0.000 0.488 21 N N -1.045 117.636 118.700 -0.032 0.000 3.344 21 N HA 0.262 5.002 4.740 -0.000 0.000 0.296 21 N C -1.041 174.407 175.510 -0.103 0.000 1.571 21 N CA -0.680 52.347 53.050 -0.039 0.000 0.844 21 N CB 1.490 39.958 38.487 -0.033 0.000 1.718 21 N HN -0.034 nan 8.380 nan 0.000 0.589 22 S N -0.560 115.070 115.700 -0.117 0.000 2.599 22 S HA 0.796 5.266 4.470 -0.000 0.000 0.287 22 S C -0.925 173.548 174.600 -0.212 0.000 1.105 22 S CA -0.763 57.267 58.200 -0.283 0.000 0.899 22 S CB 1.788 64.783 63.200 -0.341 0.000 1.100 22 S HN 0.519 nan 8.310 nan 0.000 0.482 23 L N 0.976 122.006 121.223 -0.321 0.000 2.434 23 L HA 0.516 4.856 4.340 -0.000 0.000 0.260 23 L C -1.482 175.311 176.870 -0.129 0.000 0.983 23 L CA -1.010 53.742 54.840 -0.147 0.000 0.820 23 L CB 1.971 43.969 42.059 -0.102 0.000 1.361 23 L HN 0.516 nan 8.230 nan 0.000 0.410 24 L N 2.169 123.413 121.223 0.035 0.000 2.326 24 L HA 0.763 5.103 4.340 -0.000 0.000 0.278 24 L C 0.049 177.143 176.870 0.373 0.000 1.092 24 L CA 0.343 55.286 54.840 0.172 0.000 0.810 24 L CB 1.274 43.325 42.059 -0.013 0.000 1.153 24 L HN 0.733 nan 8.230 nan 0.000 0.439 25 A N 4.133 127.227 122.820 0.457 0.000 2.549 25 A HA 0.846 5.166 4.320 -0.000 0.000 0.297 25 A C -1.324 176.302 177.584 0.070 0.000 1.061 25 A CA -0.764 51.446 52.037 0.288 0.000 0.690 25 A CB 1.615 20.621 19.000 0.010 0.000 1.287 25 A HN 0.643 nan 8.150 nan 0.000 0.402 26 K N 0.024 120.289 120.400 -0.224 0.000 2.469 26 K HA 0.869 5.189 4.320 -0.000 0.000 0.254 26 K C -1.533 174.968 176.600 -0.166 0.000 0.939 26 K CA -0.812 55.300 56.287 -0.292 0.000 0.812 26 K CB 2.477 34.621 32.500 -0.593 0.000 1.301 26 K HN 0.867 nan 8.250 nan 0.000 0.433 27 V N 2.504 122.376 119.914 -0.069 0.000 3.147 27 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 27 V C -2.151 174.033 176.094 0.150 0.000 1.209 27 V CA -0.736 61.572 62.300 0.014 0.000 1.023 27 V CB 2.139 33.908 31.823 -0.090 0.000 1.059 27 V HN 0.799 nan 8.190 nan 0.000 0.435 28 F N 5.715 125.690 119.950 0.040 0.000 2.730 28 F HA 0.735 5.261 4.527 -0.000 0.000 0.335 28 F C -1.117 174.750 175.800 0.112 0.000 1.212 28 F CA -0.522 57.514 58.000 0.059 0.000 1.016 28 F CB 1.285 40.327 39.000 0.070 0.000 1.290 28 F HN 0.370 nan 8.300 nan 0.000 0.495 29 I N 5.538 125.870 120.570 -0.396 0.000 2.433 29 I HA 0.600 4.770 4.170 -0.000 0.000 0.292 29 I C -0.117 175.757 176.117 -0.404 0.000 1.001 29 I CA -0.410 60.758 61.300 -0.219 0.000 1.119 29 I CB 2.280 40.218 38.000 -0.103 0.000 1.289 29 I HN 0.705 nan 8.210 nan 0.000 0.438 30 T N 0.703 115.121 114.554 -0.226 0.000 2.693 30 T HA 0.359 4.708 4.350 -0.000 0.000 0.278 30 T C 0.606 175.266 174.700 -0.067 0.000 0.994 30 T CA -0.857 61.139 62.100 -0.172 0.000 1.033 30 T CB 1.489 70.285 68.868 -0.121 0.000 1.342 30 T HN 0.686 nan 8.240 nan 0.000 0.538 31 K N 0.032 120.406 120.400 -0.043 0.000 2.439 31 K HA -0.053 4.267 4.320 -0.000 0.000 0.197 31 K C 1.802 178.398 176.600 -0.006 0.000 1.041 31 K CA 1.013 57.288 56.287 -0.021 0.000 0.970 31 K CB -0.168 32.323 32.500 -0.016 0.000 0.773 31 K HN 0.722 nan 8.250 nan 0.000 0.479 32 Q N 0.558 120.361 119.800 0.004 0.000 2.402 32 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 32 Q C 0.566 176.571 176.000 0.008 0.000 0.919 32 Q CA 0.646 56.458 55.803 0.015 0.000 0.923 32 Q CB 0.629 29.387 28.738 0.034 0.000 1.048 32 Q HN 0.328 nan 8.270 nan 0.000 0.515 33 G N 0.788 109.594 108.800 0.010 0.000 2.332 33 G HA2 0.190 4.150 3.960 -0.000 0.000 0.265 33 G HA3 0.190 4.150 3.960 -0.000 0.000 0.265 33 G C -1.904 173.045 174.900 0.081 0.000 1.329 33 G CA -0.400 44.688 45.100 -0.020 0.000 0.949 33 G HN 0.368 nan 8.290 nan 0.000 0.476 34 Y N -1.654 118.699 120.300 0.089 0.000 2.597 34 Y HA 0.907 5.457 4.550 -0.000 0.000 0.340 34 Y C -0.282 175.721 175.900 0.171 0.000 1.097 34 Y CA -1.484 56.691 58.100 0.125 0.000 1.037 34 Y CB 1.337 39.871 38.460 0.123 0.000 1.305 34 Y HN 1.660 nan 8.280 nan 0.000 0.463 35 A N 2.723 125.837 122.820 0.490 0.000 2.355 35 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 35 A C -2.089 175.712 177.584 0.361 0.000 1.094 35 A CA -0.723 51.545 52.037 0.386 0.000 0.764 35 A CB 1.445 20.653 19.000 0.348 0.000 1.230 35 A HN 1.050 nan 8.150 nan 0.000 0.448 36 L N 2.214 123.598 121.223 0.268 0.000 2.410 36 L HA 0.833 5.173 4.340 -0.000 0.000 0.270 36 L C -1.872 175.084 176.870 0.144 0.000 0.983 36 L CA -0.512 54.426 54.840 0.165 0.000 0.822 36 L CB 1.867 44.040 42.059 0.190 0.000 1.285 36 L HN 0.629 nan 8.230 nan 0.000 0.409 37 L N 5.217 126.473 121.223 0.055 0.000 2.381 37 L HA 0.821 5.161 4.340 -0.000 0.000 0.274 37 L C -1.235 175.761 176.870 0.211 0.000 0.988 37 L CA -0.309 54.596 54.840 0.108 0.000 0.824 37 L CB 2.157 44.141 42.059 -0.126 0.000 1.263 37 L HN 0.463 nan 8.230 nan 0.000 0.410 38 V N 2.723 122.861 119.914 0.374 0.000 2.789 38 V HA 0.799 4.919 4.120 -0.000 0.000 0.311 38 V C -0.652 175.745 176.094 0.506 0.000 1.073 38 V CA -0.540 62.012 62.300 0.420 0.000 0.921 38 V CB 2.167 34.151 31.823 0.268 0.000 1.009 38 V HN 0.743 nan 8.190 nan 0.000 0.426 39 S N 1.273 117.198 115.700 0.375 0.000 2.548 39 S HA 0.431 4.901 4.470 -0.000 0.000 0.276 39 S C -0.442 174.273 174.600 0.192 0.000 1.129 39 S CA -0.545 57.790 58.200 0.225 0.000 0.931 39 S CB 1.699 64.858 63.200 -0.069 0.000 1.068 39 S HN 0.961 nan 8.310 nan 0.000 0.480 40 D N 3.719 124.278 120.400 0.265 0.000 2.395 40 D HA 0.157 4.797 4.640 -0.000 0.000 0.226 40 D C 0.996 177.325 176.300 0.048 0.000 1.146 40 D CA -0.273 53.822 54.000 0.157 0.000 0.830 40 D CB -0.115 40.824 40.800 0.232 0.000 0.958 40 D HN 0.382 nan 8.370 nan 0.000 0.501 41 L N -0.905 120.298 121.223 -0.033 0.000 5.188 41 L HA -0.291 4.049 4.340 -0.000 0.000 0.431 41 L C 1.481 178.303 176.870 -0.079 0.000 1.017 41 L CA 1.226 56.010 54.840 -0.093 0.000 1.195 41 L CB -1.799 40.212 42.059 -0.080 0.000 1.860 41 L HN 0.262 nan 8.230 nan 0.000 0.691 42 Q N -1.246 118.522 119.800 -0.053 0.000 2.287 42 Q HA 0.155 4.495 4.340 -0.000 0.000 0.201 42 Q C 0.513 176.422 176.000 -0.151 0.000 0.946 42 Q CA 0.838 56.600 55.803 -0.068 0.000 0.868 42 Q CB 0.623 29.352 28.738 -0.014 0.000 0.967 42 Q HN 0.598 nan 8.270 nan 0.000 0.516 43 Q N -0.234 119.411 119.800 -0.258 0.000 2.496 43 Q HA 0.556 4.895 4.340 -0.000 0.000 0.286 43 Q C -1.357 174.263 176.000 -0.633 0.000 1.103 43 Q CA -0.660 54.812 55.803 -0.552 0.000 0.813 43 Q CB 2.973 31.168 28.738 -0.905 0.000 1.444 43 Q HN -0.067 nan 8.270 nan 0.000 0.443 44 V N 0.517 120.032 119.914 -0.665 0.000 2.656 44 V HA 0.518 4.638 4.120 -0.000 0.000 0.307 44 V C -1.081 174.785 176.094 -0.379 0.000 1.051 44 V CA -0.808 61.304 62.300 -0.314 0.000 0.893 44 V CB 1.705 33.478 31.823 -0.083 0.000 0.999 44 V HN 0.620 nan 8.190 nan 0.000 0.426 45 W N 2.563 123.944 121.300 0.136 0.000 2.844 45 W HA 0.562 5.222 4.660 -0.000 0.000 0.340 45 W C -0.606 176.038 176.519 0.208 0.000 1.093 45 W CA -0.527 56.907 57.345 0.149 0.000 1.212 45 W CB 1.845 31.372 29.460 0.111 0.000 1.422 45 W HN 0.633 nan 8.180 nan 0.000 0.515 46 H N 1.377 120.645 119.070 0.331 0.000 2.679 46 H HA 0.328 4.884 4.556 -0.000 0.000 0.360 46 H C -1.450 174.029 175.328 0.252 0.000 1.105 46 H CA -0.209 55.978 56.048 0.232 0.000 1.196 46 H CB 2.786 32.642 29.762 0.156 0.000 1.636 46 H HN 0.536 nan 8.280 nan 0.000 0.531 47 E N 3.560 123.561 120.200 -0.332 0.000 2.317 47 E HA 0.270 4.620 4.350 -0.000 0.000 0.270 47 E C -1.493 174.895 176.600 -0.354 0.000 0.885 47 E CA -0.687 55.588 56.400 -0.209 0.000 0.760 47 E CB 2.619 32.466 29.700 0.245 0.000 1.227 47 E HN 0.612 nan 8.360 nan 0.000 0.434 48 Q N 2.112 121.807 119.800 -0.175 0.000 2.305 48 Q HA 0.496 4.836 4.340 -0.000 0.000 0.271 48 Q C -1.595 174.341 176.000 -0.106 0.000 1.046 48 Q CA -0.852 54.913 55.803 -0.062 0.000 0.798 48 Q CB 2.423 31.191 28.738 0.049 0.000 1.286 48 Q HN 0.454 nan 8.270 nan 0.000 0.435 49 V N -0.018 119.741 119.914 -0.258 0.000 2.876 49 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 49 V C -1.123 174.868 176.094 -0.172 0.000 1.085 49 V CA -0.843 61.303 62.300 -0.256 0.000 0.945 49 V CB 1.991 33.571 31.823 -0.404 0.000 1.017 49 V HN 0.859 nan 8.190 nan 0.000 0.428 50 D N 1.468 121.818 120.400 -0.084 0.000 2.569 50 D HA 0.423 5.063 4.640 -0.000 0.000 0.266 50 D C 1.297 177.573 176.300 -0.041 0.000 1.164 50 D CA 0.253 54.226 54.000 -0.046 0.000 1.071 50 D CB 0.940 41.732 40.800 -0.014 0.000 1.183 50 D HN 0.744 nan 8.370 nan 0.000 0.613 51 T N -2.828 111.713 114.554 -0.023 0.000 2.833 51 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 51 T C 1.763 176.454 174.700 -0.016 0.000 1.054 51 T CA 1.430 63.519 62.100 -0.019 0.000 1.135 51 T CB -0.655 68.207 68.868 -0.010 0.000 0.869 51 T HN 0.250 nan 8.240 nan 0.000 0.466 52 S N 0.977 116.670 115.700 -0.013 0.000 2.355 52 S HA -0.018 4.452 4.470 -0.000 0.000 0.222 52 S C 2.242 176.836 174.600 -0.010 0.000 1.031 52 S CA 1.070 59.263 58.200 -0.012 0.000 0.993 52 S CB -0.565 62.629 63.200 -0.010 0.000 0.859 52 S HN 0.395 nan 8.310 nan 0.000 0.453 53 V N 1.685 121.596 119.914 -0.005 0.000 2.295 53 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 53 V C 2.340 178.478 176.094 0.073 0.000 1.049 53 V CA 1.403 63.709 62.300 0.010 0.000 1.024 53 V CB -0.777 31.046 31.823 -0.000 0.000 0.648 53 V HN 0.318 nan 8.190 nan 0.000 0.447 54 V N -0.407 119.553 119.914 0.077 0.000 2.282 54 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 54 V C 2.667 178.757 176.094 -0.006 0.000 1.057 54 V CA 2.499 64.851 62.300 0.086 0.000 1.032 54 V CB -0.879 30.914 31.823 -0.049 0.000 0.645 54 V HN 0.607 nan 8.190 nan 0.000 0.447 55 S N -1.127 114.554 115.700 -0.032 0.000 2.359 55 S HA -0.318 4.152 4.470 -0.000 0.000 0.223 55 S C 2.120 176.690 174.600 -0.049 0.000 1.039 55 S CA 2.216 60.384 58.200 -0.052 0.000 1.042 55 S CB -0.360 62.821 63.200 -0.032 0.000 0.915 55 S HN 0.649 nan 8.310 nan 0.000 0.439 56 Q N 0.833 120.616 119.800 -0.029 0.000 2.046 56 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 56 Q C 2.379 178.350 176.000 -0.048 0.000 0.975 56 Q CA 1.491 57.271 55.803 -0.039 0.000 0.836 56 Q CB -0.381 28.333 28.738 -0.041 0.000 0.896 56 Q HN 0.571 nan 8.270 nan 0.000 0.428 57 R N -0.508 119.976 120.500 -0.027 0.000 2.075 57 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 57 R C 2.279 178.566 176.300 -0.022 0.000 1.114 57 R CA 1.037 57.093 56.100 -0.073 0.000 0.972 57 R CB -0.211 29.970 30.300 -0.199 0.000 0.869 57 R HN 0.267 nan 8.270 nan 0.000 0.437 58 A N 1.183 124.014 122.820 0.020 0.000 1.908 58 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 58 A C 2.029 179.533 177.584 -0.133 0.000 1.181 58 A CA 1.735 53.618 52.037 -0.256 0.000 0.627 58 A CB -0.376 18.069 19.000 -0.925 0.000 0.818 58 A HN 0.163 nan 8.150 nan 0.000 0.445 59 K N -0.054 120.289 120.400 -0.095 0.000 2.057 59 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 59 K C 1.997 178.580 176.600 -0.027 0.000 1.050 59 K CA 1.682 57.944 56.287 -0.042 0.000 0.935 59 K CB -0.288 32.188 32.500 -0.040 0.000 0.715 59 K HN 0.654 nan 8.250 nan 0.000 0.439 60 E N -0.095 120.079 120.200 -0.044 0.000 2.110 60 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 60 E C 1.452 178.024 176.600 -0.047 0.000 0.988 60 E CA 1.103 57.471 56.400 -0.052 0.000 0.804 60 E CB 0.049 29.704 29.700 -0.076 0.000 0.745 60 E HN 0.289 nan 8.360 nan 0.000 0.458 61 L N 0.236 121.446 121.223 -0.020 0.000 2.529 61 L HA 0.138 4.478 4.340 -0.000 0.000 0.223 61 L C 0.218 177.138 176.870 0.083 0.000 1.113 61 L CA 0.113 54.957 54.840 0.006 0.000 0.861 61 L CB 0.107 42.206 42.059 0.066 0.000 1.012 61 L HN 0.012 nan 8.230 nan 0.000 0.461 62 N N 0.518 119.285 118.700 0.112 0.000 2.607 62 N HA 0.129 4.869 4.740 -0.000 0.000 0.271 62 N C -0.136 175.425 175.510 0.085 0.000 1.142 62 N CA -0.214 52.929 53.050 0.155 0.000 0.810 62 N CB 1.282 39.974 38.487 0.342 0.000 1.306 62 N HN 0.093 nan 8.380 nan 0.000 0.536 63 K N 0.472 120.892 120.400 0.034 0.000 2.486 63 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 63 K C 0.960 177.575 176.600 0.025 0.000 1.033 63 K CA 0.269 56.564 56.287 0.014 0.000 1.004 63 K CB 0.501 32.995 32.500 -0.010 0.000 0.798 63 K HN 0.195 nan 8.250 nan 0.000 0.495 64 R N 0.809 121.337 120.500 0.046 0.000 2.362 64 R HA 0.183 4.523 4.340 -0.000 0.000 0.227 64 R C 0.606 176.962 176.300 0.094 0.000 0.905 64 R CA -0.252 55.880 56.100 0.053 0.000 1.067 64 R CB 0.051 30.372 30.300 0.034 0.000 1.078 64 R HN 0.145 nan 8.270 nan 0.000 0.516 65 L N 2.794 124.093 121.223 0.127 0.000 2.540 65 L HA -0.016 4.324 4.340 -0.000 0.000 0.276 65 L C 0.510 177.429 176.870 0.082 0.000 1.212 65 L CA 1.519 56.451 54.840 0.153 0.000 0.893 65 L CB 0.868 43.012 42.059 0.143 0.000 1.138 65 L HN 0.175 nan 8.230 nan 0.000 0.491 66 T N 0.655 115.255 114.554 0.075 0.000 3.231 66 T HA 0.432 4.781 4.350 -0.000 0.000 0.292 66 T C 0.258 174.976 174.700 0.030 0.000 1.001 66 T CA -0.019 62.107 62.100 0.042 0.000 0.920 66 T CB 0.360 69.250 68.868 0.037 0.000 1.140 66 T HN 0.628 nan 8.240 nan 0.000 0.525 67 A N 3.114 125.955 122.820 0.036 0.000 2.310 67 A HA 0.775 5.094 4.320 -0.000 0.000 0.299 67 A C -2.212 175.388 177.584 0.026 0.000 1.147 67 A CA -1.714 50.338 52.037 0.024 0.000 0.818 67 A CB 0.294 19.304 19.000 0.016 0.000 1.096 67 A HN 0.329 nan 8.150 nan 0.000 0.495 68 P HA 0.179 nan 4.420 nan 0.000 0.271 68 P C -2.165 175.151 177.300 0.027 0.000 1.233 68 P CA -1.114 61.993 63.100 0.012 0.000 0.789 68 P CB -0.086 31.617 31.700 0.007 0.000 0.951 69 P HA -0.213 nan 4.420 nan 0.000 0.217 69 P C 1.486 178.814 177.300 0.046 0.000 1.151 69 P CA 2.325 65.435 63.100 0.017 0.000 0.849 69 P CB -0.386 31.308 31.700 -0.010 0.000 0.787 70 A N -0.157 122.676 122.820 0.021 0.000 1.902 70 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 70 A C 2.334 179.921 177.584 0.004 0.000 1.181 70 A CA 2.031 54.073 52.037 0.008 0.000 0.623 70 A CB -1.577 17.421 19.000 -0.003 0.000 0.818 70 A HN 0.196 nan 8.150 nan 0.000 0.443 71 A N -1.278 121.549 122.820 0.010 0.000 1.908 71 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 71 A C 2.065 179.642 177.584 -0.012 0.000 1.181 71 A CA 1.649 53.681 52.037 -0.009 0.000 0.627 71 A CB -0.740 18.253 19.000 -0.011 0.000 0.818 71 A HN 0.643 nan 8.150 nan 0.000 0.445 72 F N 0.241 120.122 119.950 -0.114 0.000 2.171 72 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 72 F C 1.869 177.580 175.800 -0.147 0.000 1.090 72 F CA 1.540 59.453 58.000 -0.145 0.000 1.293 72 F CB -0.135 38.772 39.000 -0.156 0.000 1.013 72 F HN 0.140 nan 8.300 nan 0.000 0.486 73 L N -1.140 120.087 121.223 0.007 0.000 2.093 73 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 73 L C 2.570 179.358 176.870 -0.137 0.000 1.085 73 L CA 1.047 55.842 54.840 -0.075 0.000 0.755 73 L CB -0.954 41.098 42.059 -0.013 0.000 0.904 73 L HN 0.226 nan 8.230 nan 0.000 0.435 74 C N -1.339 117.895 119.300 -0.111 0.000 2.429 74 C HA -0.215 4.245 4.460 -0.000 0.000 0.277 74 C C 2.787 177.682 174.990 -0.158 0.000 1.262 74 C CA 0.730 59.677 59.018 -0.118 0.000 1.733 74 C CB -1.225 26.465 27.740 -0.084 0.000 2.010 74 C HN 0.554 nan 8.230 nan 0.000 0.483 75 H N 0.431 119.314 119.070 -0.312 0.000 2.387 75 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 75 H C 2.096 177.197 175.328 -0.378 0.000 1.099 75 H CA 1.477 57.291 56.048 -0.391 0.000 1.315 75 H CB -0.216 29.194 29.762 -0.587 0.000 1.380 75 H HN 0.436 nan 8.280 nan 0.000 0.513 76 L N 0.104 121.063 121.223 -0.440 0.000 2.056 76 L HA -0.166 4.173 4.340 -0.000 0.000 0.207 76 L C 2.473 179.213 176.870 -0.217 0.000 1.078 76 L CA 1.595 56.227 54.840 -0.347 0.000 0.749 76 L CB -0.415 41.437 42.059 -0.346 0.000 0.901 76 L HN 0.268 nan 8.230 nan 0.000 0.433 77 D N 0.052 120.335 120.400 -0.195 0.000 2.097 77 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 77 D C 1.892 178.103 176.300 -0.149 0.000 0.989 77 D CA 1.162 55.073 54.000 -0.149 0.000 0.827 77 D CB 0.071 40.787 40.800 -0.139 0.000 0.966 77 D HN 0.121 nan 8.370 nan 0.000 0.456 78 N N -0.119 118.468 118.700 -0.187 0.000 2.223 78 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 78 N C 1.625 177.022 175.510 -0.189 0.000 1.016 78 N CA 0.396 53.339 53.050 -0.178 0.000 0.863 78 N CB -0.253 38.120 38.487 -0.189 0.000 0.983 78 N HN 0.250 nan 8.380 nan 0.000 0.429 79 L N 0.287 121.359 121.223 -0.252 0.000 2.068 79 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 79 L C 1.948 178.813 176.870 -0.009 0.000 1.076 79 L CA 1.145 55.884 54.840 -0.168 0.000 0.753 79 L CB -0.277 41.633 42.059 -0.248 0.000 0.910 79 L HN 0.078 nan 8.230 nan 0.000 0.439 80 L N -1.524 119.694 121.223 -0.008 0.000 2.375 80 L HA 0.015 4.355 4.340 -0.000 0.000 0.215 80 L C 2.605 179.438 176.870 -0.060 0.000 1.108 80 L CA 0.354 55.193 54.840 -0.002 0.000 0.830 80 L CB -0.185 41.867 42.059 -0.012 0.000 0.959 80 L HN 0.191 nan 8.230 nan 0.000 0.457 81 R N 0.506 120.968 120.500 -0.064 0.000 2.066 81 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 81 R C -0.402 175.872 176.300 -0.045 0.000 1.131 81 R CA 1.393 57.458 56.100 -0.058 0.000 0.955 81 R CB -0.971 29.292 30.300 -0.061 0.000 0.851 81 R HN 0.247 nan 8.270 nan 0.000 0.432 82 P HA -0.178 nan 4.420 nan 0.000 0.215 82 P C 1.397 178.681 177.300 -0.027 0.000 1.153 82 P CA 0.985 64.069 63.100 -0.028 0.000 0.853 82 P CB -0.066 31.620 31.700 -0.024 0.000 0.788 83 L N -1.032 120.167 121.223 -0.040 0.000 2.093 83 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 83 L C 2.303 179.131 176.870 -0.070 0.000 1.085 83 L CA 1.546 56.350 54.840 -0.060 0.000 0.755 83 L CB -1.422 40.570 42.059 -0.111 0.000 0.904 83 L HN -0.179 nan 8.230 nan 0.000 0.435 84 L N 0.152 121.326 121.223 -0.082 0.000 2.156 84 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 84 L C 2.870 179.734 176.870 -0.010 0.000 1.095 84 L CA 2.065 56.871 54.840 -0.056 0.000 0.770 84 L CB -1.798 40.217 42.059 -0.074 0.000 0.914 84 L HN 0.339 nan 8.230 nan 0.000 0.439 85 K N 0.199 120.591 120.400 -0.013 0.000 2.057 85 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 85 K C 0.666 177.272 176.600 0.009 0.000 1.049 85 K CA 1.863 58.149 56.287 -0.002 0.000 0.931 85 K CB -0.824 31.671 32.500 -0.007 0.000 0.714 85 K HN 0.658 nan 8.250 nan 0.000 0.440 86 D N -4.078 116.330 120.400 0.013 0.000 2.836 86 D HA 0.391 5.031 4.640 -0.000 0.000 0.215 86 D C -0.168 176.157 176.300 0.041 0.000 1.255 86 D CA 0.015 54.032 54.000 0.030 0.000 0.822 86 D CB 1.323 42.133 40.800 0.016 0.000 1.656 86 D HN 0.074 nan 8.370 nan 0.000 0.511 87 A N 1.043 123.914 122.820 0.084 0.000 2.261 87 A HA 0.393 4.713 4.320 -0.000 0.000 0.208 87 A C 1.728 179.358 177.584 0.076 0.000 1.223 87 A CA 0.945 53.045 52.037 0.104 0.000 0.833 87 A CB -0.431 18.718 19.000 0.248 0.000 0.830 87 A HN 0.679 nan 8.150 nan 0.000 0.483 88 A N -1.351 121.499 122.820 0.049 0.000 2.016 88 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 88 A C 1.426 179.027 177.584 0.029 0.000 1.162 88 A CA 2.011 54.070 52.037 0.036 0.000 0.662 88 A CB -1.322 17.692 19.000 0.023 0.000 0.812 88 A HN 1.781 nan 8.150 nan 0.000 0.450 89 H N -1.689 117.395 119.070 0.024 0.000 1.452 89 H HA 0.105 4.661 4.556 -0.000 0.000 0.090 89 H C -0.462 174.878 175.328 0.019 0.000 2.811 89 H CA 1.719 57.778 56.048 0.019 0.000 1.901 89 H CB -2.288 nan 29.762 nan 0.000 2.257 89 H HN 1.408 nan 8.280 nan 0.000 0.961 90 P HA 0.984 nan 4.420 nan 0.000 0.307 90 P C 0.905 178.223 177.300 0.030 0.000 1.196 90 P CA 1.524 64.637 63.100 0.022 0.000 1.317 90 P CB 0.934 32.642 31.700 0.012 0.000 1.971 91 S N -0.643 115.071 115.700 0.025 0.000 2.298 91 S HA 0.206 4.676 4.470 -0.000 0.000 0.261 91 S C 1.951 176.569 174.600 0.029 0.000 1.347 91 S CA 4.095 62.311 58.200 0.026 0.000 2.316 91 S CB -1.313 nan 63.200 nan 0.000 0.678 91 S HN 1.894 nan 8.310 nan 0.000 0.358 92 E N -1.124 119.087 120.200 0.018 0.000 3.499 92 E HA -0.089 4.260 4.350 -0.000 0.000 0.467 92 E C 1.412 178.013 176.600 0.002 0.000 1.639 92 E CA 2.748 59.154 56.400 0.010 0.000 1.244 92 E CB -2.053 27.649 29.700 0.004 0.000 1.281 92 E HN 2.417 nan 8.360 nan 0.000 0.415 93 A N 0.436 123.259 122.820 0.005 0.000 2.466 93 A HA 0.552 4.872 4.320 -0.000 0.000 0.238 93 A C 0.810 178.376 177.584 -0.030 0.000 1.074 93 A CA 1.420 53.420 52.037 -0.062 0.000 0.774 93 A CB 0.459 19.402 19.000 -0.094 0.000 1.015 93 A HN 1.814 nan 8.150 nan 0.000 0.498 94 T N 1.200 115.658 114.554 -0.160 0.000 2.881 94 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 94 T C -1.232 173.366 174.700 -0.169 0.000 0.990 94 T CA -0.392 61.676 62.100 -0.054 0.000 0.976 94 T CB -0.104 68.754 68.868 -0.016 0.000 0.970 94 T HN 0.338 nan 8.240 nan 0.000 0.438 95 F N 2.956 122.909 119.950 0.005 0.000 2.443 95 F HA 0.738 5.265 4.527 -0.000 0.000 0.335 95 F C 0.814 176.606 175.800 -0.015 0.000 1.104 95 F CA -0.414 57.588 58.000 0.002 0.000 1.013 95 F CB 2.247 41.226 39.000 -0.036 0.000 1.136 95 F HN 0.560 nan 8.300 nan 0.000 0.470 96 S N 1.887 117.678 115.700 0.153 0.000 2.564 96 S HA 0.765 5.235 4.470 -0.000 0.000 0.274 96 S C -1.749 172.869 174.600 0.030 0.000 1.124 96 S CA -0.516 57.722 58.200 0.063 0.000 0.869 96 S CB 1.569 64.788 63.200 0.031 0.000 1.105 96 S HN 0.867 nan 8.310 nan 0.000 0.472 97 C N 3.174 122.462 119.300 -0.020 0.000 2.871 97 C HA 0.803 5.263 4.460 -0.000 0.000 0.378 97 C C -2.225 172.709 174.990 -0.093 0.000 1.052 97 C CA -0.337 58.638 59.018 -0.073 0.000 1.250 97 C CB -0.078 27.606 27.740 -0.092 0.000 1.689 97 C HN 1.093 nan 8.230 nan 0.000 0.506 98 D N 3.216 123.539 120.400 -0.127 0.000 2.655 98 D HA 0.558 5.197 4.640 -0.000 0.000 0.229 98 D C -1.067 175.141 176.300 -0.152 0.000 1.229 98 D CA -0.433 53.497 54.000 -0.116 0.000 0.807 98 D CB 0.894 41.648 40.800 -0.075 0.000 1.514 98 D HN 0.578 nan 8.370 nan 0.000 0.444 99 C N 1.302 120.533 119.300 -0.114 0.000 2.273 99 C HA 0.667 5.127 4.460 -0.000 0.000 0.328 99 C C -0.199 174.767 174.990 -0.039 0.000 1.275 99 C CA -0.593 58.367 59.018 -0.097 0.000 1.704 99 C CB 0.351 28.061 27.740 -0.049 0.000 2.326 99 C HN 0.468 nan 8.230 nan 0.000 0.517 100 V N 4.820 124.717 119.914 -0.028 0.000 2.326 100 V HA 0.630 4.749 4.120 -0.000 0.000 0.281 100 V C 0.822 176.940 176.094 0.040 0.000 1.015 100 V CA 0.752 63.055 62.300 0.005 0.000 0.823 100 V CB 0.346 32.170 31.823 0.002 0.000 1.009 100 V HN 1.358 nan 8.190 nan 0.000 0.436 101 A N 4.942 127.792 122.820 0.049 0.000 5.295 101 A HA -0.304 4.016 4.320 -0.000 0.000 0.313 101 A C 1.230 178.881 177.584 0.111 0.000 1.912 101 A CA 1.813 53.892 52.037 0.070 0.000 0.714 101 A CB -1.659 17.379 19.000 0.063 0.000 1.319 101 A HN 0.711 nan 8.150 nan 0.000 0.375 102 D N 0.891 121.372 120.400 0.134 0.000 2.340 102 D HA 0.505 5.144 4.640 -0.000 0.000 0.220 102 D C 0.704 177.201 176.300 0.328 0.000 1.039 102 D CA 1.146 55.271 54.000 0.208 0.000 0.866 102 D CB -0.117 40.778 40.800 0.158 0.000 0.913 102 D HN 0.931 nan 8.370 nan 0.000 0.523 103 A N 0.211 123.153 122.820 0.203 0.000 2.264 103 A HA 0.613 4.933 4.320 -0.000 0.000 0.304 103 A C -0.712 176.811 177.584 -0.101 0.000 1.100 103 A CA -0.430 51.692 52.037 0.141 0.000 0.839 103 A CB 0.769 19.827 19.000 0.097 0.000 1.121 103 A HN 0.149 nan 8.150 nan 0.000 0.496 104 L N 1.260 122.278 121.223 -0.343 0.000 2.376 104 L HA 0.619 4.959 4.340 -0.000 0.000 0.275 104 L C -1.145 175.531 176.870 -0.325 0.000 0.987 104 L CA -0.086 54.403 54.840 -0.583 0.000 0.828 104 L CB 1.321 42.597 42.059 -1.305 0.000 1.249 104 L HN 0.567 nan 8.230 nan 0.000 0.409 105 I N 5.954 126.350 120.570 -0.290 0.000 2.330 105 I HA 0.336 4.505 4.170 -0.000 0.000 0.289 105 I C -0.637 175.366 176.117 -0.189 0.000 1.001 105 I CA -0.433 60.680 61.300 -0.311 0.000 1.193 105 I CB 1.540 39.275 38.000 -0.441 0.000 1.345 105 I HN 0.444 nan 8.210 nan 0.000 0.461 106 L N 7.613 128.799 121.223 -0.062 0.000 2.262 106 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 106 L C -0.202 176.794 176.870 0.211 0.000 1.035 106 L CA -0.401 54.481 54.840 0.069 0.000 0.820 106 L CB 0.239 42.338 42.059 0.067 0.000 1.204 106 L HN 0.599 nan 8.230 nan 0.000 0.424 107 R N 3.755 124.326 120.500 0.119 0.000 2.474 107 R HA 0.665 5.005 4.340 -0.000 0.000 0.295 107 R C -1.172 175.182 176.300 0.090 0.000 0.980 107 R CA -0.748 55.411 56.100 0.098 0.000 0.934 107 R CB 2.484 32.797 30.300 0.022 0.000 1.101 107 R HN 0.358 nan 8.270 nan 0.000 0.469 108 V N 2.505 122.456 119.914 0.061 0.000 2.841 108 V HA 0.530 4.649 4.120 -0.000 0.000 0.310 108 V C -1.130 174.917 176.094 -0.079 0.000 1.090 108 V CA -0.816 61.375 62.300 -0.183 0.000 0.930 108 V CB 2.062 33.677 31.823 -0.347 0.000 1.014 108 V HN 0.762 nan 8.190 nan 0.000 0.425 109 R N 3.837 124.220 120.500 -0.195 0.000 2.628 109 R HA 0.820 5.159 4.340 -0.000 0.000 0.288 109 R C -1.162 175.012 176.300 -0.210 0.000 0.980 109 R CA 0.044 56.018 56.100 -0.210 0.000 0.891 109 R CB 2.111 32.313 30.300 -0.163 0.000 1.188 109 R HN 0.978 nan 8.270 nan 0.000 0.450 110 S N 1.913 117.511 115.700 -0.171 0.000 2.570 110 S HA 0.375 4.845 4.470 -0.000 0.000 0.270 110 S C -1.213 173.382 174.600 -0.008 0.000 1.149 110 S CA -1.052 57.105 58.200 -0.071 0.000 0.837 110 S CB 2.084 65.263 63.200 -0.035 0.000 1.124 110 S HN 0.629 nan 8.310 nan 0.000 0.465 111 E N 1.097 121.311 120.200 0.024 0.000 2.146 111 E HA 0.257 4.607 4.350 -0.000 0.000 0.282 111 E C -0.811 175.884 176.600 0.158 0.000 0.989 111 E CA -0.499 55.945 56.400 0.073 0.000 0.799 111 E CB 1.657 31.369 29.700 0.020 0.000 1.088 111 E HN 0.592 nan 8.360 nan 0.000 0.397 112 L N 3.582 124.980 121.223 0.292 0.000 2.376 112 L HA 0.027 4.366 4.340 -0.000 0.000 0.250 112 L C -0.439 176.518 176.870 0.145 0.000 1.335 112 L CA 0.182 55.150 54.840 0.215 0.000 1.214 112 L CB -0.396 41.733 42.059 0.117 0.000 1.395 112 L HN 0.547 nan 8.230 nan 0.000 0.424 113 S N 2.847 118.602 115.700 0.093 0.000 4.130 113 S HA -0.169 4.300 4.470 -0.000 0.000 0.224 113 S C 1.079 175.714 174.600 0.058 0.000 0.681 113 S CA 0.879 59.115 58.200 0.059 0.000 1.328 113 S CB -0.781 62.443 63.200 0.041 0.000 1.885 113 S HN 1.142 nan 8.310 nan 0.000 0.366 114 G N 1.869 110.695 108.800 0.043 0.000 2.796 114 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.198 114 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.198 114 G C -0.339 174.563 174.900 0.002 0.000 1.062 114 G CA -0.230 44.885 45.100 0.026 0.000 0.752 114 G HN 0.723 nan 8.290 nan 0.000 0.487 115 L N 3.023 124.250 121.223 0.006 0.000 2.381 115 L HA 0.524 4.863 4.340 -0.000 0.000 0.274 115 L C -2.260 174.456 176.870 -0.257 0.000 0.988 115 L CA -2.219 52.548 54.840 -0.122 0.000 0.824 115 L CB 2.689 44.658 42.059 -0.150 0.000 1.263 115 L HN -0.002 nan 8.230 nan 0.000 0.410 116 P HA 0.160 nan 4.420 nan 0.000 0.269 116 P C -1.183 175.705 177.300 -0.687 0.000 1.209 116 P CA 0.186 63.056 63.100 -0.383 0.000 0.776 116 P CB 0.538 32.058 31.700 -0.299 0.000 0.876 117 F N 1.347 121.056 119.950 -0.401 0.000 2.576 117 F HA 0.473 5.000 4.527 -0.000 0.000 0.313 117 F C -0.270 175.301 175.800 -0.381 0.000 1.078 117 F CA -0.330 57.536 58.000 -0.223 0.000 0.921 117 F CB 1.775 40.734 39.000 -0.067 0.000 1.232 117 F HN 0.204 nan 8.300 nan 0.000 0.459 118 Y N 1.522 122.056 120.300 0.390 0.000 2.442 118 Y HA 0.425 4.975 4.550 -0.000 0.000 0.344 118 Y C -0.878 175.299 175.900 0.463 0.000 0.976 118 Y CA -1.518 56.755 58.100 0.289 0.000 1.040 118 Y CB 2.230 40.779 38.460 0.148 0.000 1.228 118 Y HN 0.622 nan 8.280 nan 0.000 0.451 119 W N 3.910 125.370 121.300 0.266 0.000 3.127 119 W HA 0.474 5.134 4.660 -0.000 0.000 0.330 119 W C -1.959 174.586 176.519 0.044 0.000 1.187 119 W CA -0.741 56.700 57.345 0.159 0.000 1.198 119 W CB 2.389 31.918 29.460 0.114 0.000 1.408 119 W HN 0.565 nan 8.180 nan 0.000 0.529 120 N N 3.875 122.105 118.700 -0.784 0.000 2.346 120 N HA 0.342 5.082 4.740 -0.000 0.000 0.289 120 N C -1.477 173.570 175.510 -0.773 0.000 1.027 120 N CA -0.434 52.292 53.050 -0.539 0.000 0.864 120 N CB 1.477 39.783 38.487 -0.300 0.000 1.370 120 N HN 0.131 nan 8.380 nan 0.000 0.481 121 F N 1.229 121.084 119.950 -0.159 0.000 2.404 121 F HA 0.207 4.734 4.527 -0.000 0.000 0.358 121 F C 0.732 176.503 175.800 -0.049 0.000 1.120 121 F CA -0.425 57.630 58.000 0.092 0.000 1.144 121 F CB 0.379 39.496 39.000 0.194 0.000 1.133 121 F HN 0.326 nan 8.300 nan 0.000 0.495 122 H N 2.299 121.434 119.070 0.109 0.000 2.641 122 H HA 0.458 5.013 4.556 -0.000 0.000 0.295 122 H C -0.410 174.976 175.328 0.097 0.000 1.070 122 H CA -0.394 55.679 56.048 0.041 0.000 1.257 122 H CB 0.530 30.271 29.762 -0.035 0.000 1.393 122 H HN 0.671 nan 8.280 nan 0.000 0.464 126 A N 1.998 124.847 122.820 0.048 0.000 2.466 126 A HA 0.585 4.905 4.320 -0.000 0.000 0.238 126 A C 0.620 178.212 177.584 0.015 0.000 1.074 126 A CA 0.522 52.606 52.037 0.078 0.000 0.774 126 A CB 0.156 19.201 19.000 0.075 0.000 1.015 126 A HN 0.996 nan 8.150 nan 0.000 0.498 127 S N 1.914 117.614 115.700 -0.000 0.000 2.585 127 S HA 0.330 4.800 4.470 -0.000 0.000 0.273 127 S C -1.898 172.701 174.600 -0.002 0.000 1.339 127 S CA -0.687 57.511 58.200 -0.002 0.000 1.028 127 S CB 0.522 63.716 63.200 -0.010 0.000 0.906 127 S HN 0.460 nan 8.310 nan 0.000 0.528 128 P HA -0.128 nan 4.420 nan 0.000 0.216 128 P C 1.837 179.148 177.300 0.019 0.000 1.153 128 P CA 1.562 64.665 63.100 0.005 0.000 0.858 128 P CB -0.163 31.538 31.700 0.002 0.000 0.789 129 S N -1.093 114.617 115.700 0.016 0.000 2.383 129 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 129 S C 1.857 176.488 174.600 0.053 0.000 1.030 129 S CA 1.123 59.337 58.200 0.024 0.000 1.002 129 S CB -1.017 62.191 63.200 0.014 0.000 0.829 129 S HN 0.010 nan 8.310 nan 0.000 0.467 130 L N 0.771 122.028 121.223 0.056 0.000 2.072 130 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 130 L C 2.580 179.578 176.870 0.213 0.000 1.079 130 L CA 0.832 55.757 54.840 0.140 0.000 0.752 130 L CB -0.474 41.585 42.059 -0.001 0.000 0.906 130 L HN 0.239 nan 8.230 nan 0.000 0.436 131 V N -0.785 119.202 119.914 0.120 0.000 2.343 131 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 131 V C 2.711 178.884 176.094 0.132 0.000 1.051 131 V CA 2.069 64.443 62.300 0.124 0.000 1.036 131 V CB -0.446 31.404 31.823 0.044 0.000 0.654 131 V HN 0.525 nan 8.190 nan 0.000 0.451 132 S N -0.960 114.795 115.700 0.092 0.000 2.368 132 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 132 S C 2.040 176.687 174.600 0.079 0.000 1.029 132 S CA 1.755 59.996 58.200 0.069 0.000 0.988 132 S CB -0.207 63.015 63.200 0.037 0.000 0.838 132 S HN 0.667 nan 8.310 nan 0.000 0.462 133 Q N -0.912 118.938 119.800 0.082 0.000 2.079 133 Q HA -0.086 4.253 4.340 -0.000 0.000 0.200 133 Q C 1.827 177.828 176.000 0.001 0.000 0.974 133 Q CA 1.703 57.512 55.803 0.009 0.000 0.840 133 Q CB -0.123 28.586 28.738 -0.049 0.000 0.898 133 Q HN 0.750 nan 8.270 nan 0.000 0.430 134 H N -1.401 117.777 119.070 0.180 0.000 2.544 134 H HA 0.131 4.687 4.556 -0.000 0.000 0.269 134 H C 1.110 176.763 175.328 0.542 0.000 0.970 134 H CA 0.623 56.879 56.048 0.346 0.000 1.219 134 H CB 0.629 30.598 29.762 0.346 0.000 1.421 134 H HN 0.081 nan 8.280 nan 0.000 0.555 135 L N -1.704 119.780 121.223 0.435 0.000 2.932 135 L HA 0.162 4.501 4.340 -0.000 0.000 0.168 135 L C 1.562 178.533 176.870 0.168 0.000 1.125 135 L CA 0.109 55.142 54.840 0.321 0.000 0.868 135 L CB -0.011 42.160 42.059 0.187 0.000 1.496 135 L HN 0.038 nan 8.230 nan 0.000 0.519 136 I N 0.325 120.956 120.570 0.103 0.000 2.099 136 I HA -0.298 3.871 4.170 -0.000 0.000 0.239 136 I C 2.685 178.832 176.117 0.051 0.000 1.066 136 I CA 1.646 62.977 61.300 0.051 0.000 1.324 136 I CB -0.298 37.721 38.000 0.031 0.000 1.037 136 I HN 0.228 nan 8.210 nan 0.000 0.401 137 R N 0.277 120.806 120.500 0.049 0.000 2.073 137 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 137 R C -0.213 176.100 176.300 0.022 0.000 1.134 137 R CA 1.549 57.663 56.100 0.024 0.000 0.952 137 R CB -1.629 28.674 30.300 0.005 0.000 0.850 137 R HN 0.340 nan 8.270 nan 0.000 0.433 138 P HA -0.128 nan 4.420 nan 0.000 0.216 138 P C 0.511 177.865 177.300 0.090 0.000 1.150 138 P CA 1.117 64.221 63.100 0.006 0.000 0.837 138 P CB 0.045 31.713 31.700 -0.054 0.000 0.786 144 L N 2.297 123.533 121.223 0.021 0.000 2.093 144 L HA 0.031 4.370 4.340 -0.000 0.000 0.208 144 L C 2.739 179.615 176.870 0.010 0.000 1.085 144 L CA 1.617 56.464 54.840 0.013 0.000 0.755 144 L CB -0.516 41.549 42.059 0.009 0.000 0.904 144 L HN 0.474 nan 8.230 nan 0.000 0.435 145 A N 0.166 122.993 122.820 0.012 0.000 1.877 145 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 145 A C 2.234 179.822 177.584 0.006 0.000 1.186 145 A CA 1.416 53.458 52.037 0.008 0.000 0.620 145 A CB -0.711 18.295 19.000 0.011 0.000 0.822 145 A HN 0.350 nan 8.150 nan 0.000 0.443 146 L N -0.920 120.310 121.223 0.013 0.000 2.141 146 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 146 L C 2.801 179.669 176.870 -0.004 0.000 1.094 146 L CA 1.456 56.300 54.840 0.007 0.000 0.763 146 L CB -0.371 41.700 42.059 0.019 0.000 0.908 146 L HN 0.482 nan 8.230 nan 0.000 0.437 147 Q N -0.109 119.692 119.800 0.001 0.000 2.084 147 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 147 Q C 2.327 178.326 176.000 -0.003 0.000 0.978 147 Q CA 2.128 57.931 55.803 0.000 0.000 0.844 147 Q CB -0.612 28.131 28.738 0.007 0.000 0.898 147 Q HN 0.485 nan 8.270 nan 0.000 0.426 148 C N 0.583 119.881 119.300 -0.003 0.000 2.413 148 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 148 C C 2.558 177.537 174.990 -0.019 0.000 1.248 148 C CA 1.067 60.081 59.018 -0.007 0.000 1.742 148 C CB -1.002 26.734 27.740 -0.006 0.000 2.017 148 C HN 0.614 nan 8.230 nan 0.000 0.481 149 Q N 0.119 119.906 119.800 -0.022 0.000 2.030 149 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 149 Q C 2.378 178.343 176.000 -0.060 0.000 0.986 149 Q CA 1.804 57.584 55.803 -0.037 0.000 0.843 149 Q CB -0.384 28.336 28.738 -0.031 0.000 0.904 149 Q HN 0.599 nan 8.270 nan 0.000 0.420 150 V N 1.121 121.003 119.914 -0.054 0.000 2.282 150 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 150 V C 2.247 178.293 176.094 -0.080 0.000 1.057 150 V CA 2.003 64.258 62.300 -0.076 0.000 1.032 150 V CB -0.575 31.228 31.823 -0.034 0.000 0.645 150 V HN 0.330 nan 8.190 nan 0.000 0.447 151 R N -0.390 120.090 120.500 -0.034 0.000 2.092 151 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 151 R C 2.299 178.579 176.300 -0.034 0.000 1.119 151 R CA 1.431 57.523 56.100 -0.012 0.000 0.970 151 R CB -0.281 30.026 30.300 0.011 0.000 0.864 151 R HN 0.645 nan 8.270 nan 0.000 0.440 152 E N 0.755 120.925 120.200 -0.050 0.000 2.072 152 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 152 E C 2.139 178.674 176.600 -0.108 0.000 0.985 152 E CA 0.951 57.315 56.400 -0.060 0.000 0.801 152 E CB -0.075 29.594 29.700 -0.051 0.000 0.750 152 E HN 0.318 nan 8.360 nan 0.000 0.452 153 L N 0.713 121.843 121.223 -0.155 0.000 2.056 153 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 153 L C 2.684 179.323 176.870 -0.384 0.000 1.078 153 L CA 0.875 55.568 54.840 -0.245 0.000 0.749 153 L CB -0.594 41.307 42.059 -0.263 0.000 0.901 153 L HN 0.104 nan 8.230 nan 0.000 0.433 154 A N 0.006 122.600 122.820 -0.376 0.000 1.892 154 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 154 A C 2.385 179.775 177.584 -0.324 0.000 1.188 154 A CA 2.622 54.396 52.037 -0.438 0.000 0.631 154 A CB -1.053 17.922 19.000 -0.041 0.000 0.822 154 A HN 0.398 nan 8.150 nan 0.000 0.447 155 T N 0.057 114.555 114.554 -0.092 0.000 2.708 155 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 155 T C 1.764 176.437 174.700 -0.045 0.000 1.037 155 T CA 1.468 63.586 62.100 0.028 0.000 1.146 155 T CB -0.346 68.542 68.868 0.033 0.000 0.865 155 T HN 0.192 nan 8.240 nan 0.000 0.435 156 L N 0.726 121.878 121.223 -0.119 0.000 2.042 156 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 156 L C 2.295 179.066 176.870 -0.165 0.000 1.076 156 L CA 1.410 56.176 54.840 -0.124 0.000 0.749 156 L CB -1.016 40.959 42.059 -0.139 0.000 0.893 156 L HN 0.283 nan 8.230 nan 0.000 0.432 157 L N -1.808 119.222 121.223 -0.322 0.000 2.083 157 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 157 L C 1.330 178.084 176.870 -0.193 0.000 1.083 157 L CA 0.438 55.051 54.840 -0.377 0.000 0.752 157 L CB -0.527 41.045 42.059 -0.812 0.000 0.899 157 L HN 0.302 nan 8.230 nan 0.000 0.433 161 D N 2.012 122.456 120.400 0.073 0.000 2.178 161 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 161 D C 1.874 178.220 176.300 0.076 0.000 0.974 161 D CA 0.979 55.035 54.000 0.094 0.000 0.841 161 D CB 0.147 41.032 40.800 0.143 0.000 0.953 161 D HN 0.172 nan 8.370 nan 0.000 0.478 162 L N 0.600 121.861 121.223 0.062 0.000 2.093 162 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 162 L C 2.475 179.349 176.870 0.008 0.000 1.085 162 L CA 0.998 55.857 54.840 0.032 0.000 0.755 162 L CB -0.300 41.773 42.059 0.022 0.000 0.904 162 L HN -0.005 nan 8.230 nan 0.000 0.435 163 E N 0.962 121.168 120.200 0.010 0.000 2.028 163 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 163 E C 2.319 178.937 176.600 0.031 0.000 0.988 163 E CA 1.232 57.618 56.400 -0.022 0.000 0.799 163 E CB -0.040 29.666 29.700 0.010 0.000 0.755 163 E HN 0.411 nan 8.360 nan 0.000 0.447 164 I N 1.057 121.698 120.570 0.119 0.000 2.208 164 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 164 I C 2.839 179.039 176.117 0.138 0.000 1.097 164 I CA 1.418 62.829 61.300 0.185 0.000 1.363 164 I CB -0.374 37.701 38.000 0.125 0.000 1.051 164 I HN 0.303 nan 8.210 nan 0.000 0.413 165 Q N 0.755 120.600 119.800 0.075 0.000 2.135 165 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 165 Q C 1.798 177.813 176.000 0.024 0.000 0.981 165 Q CA 2.295 58.128 55.803 0.049 0.000 0.856 165 Q CB -0.071 28.687 28.738 0.034 0.000 0.902 165 Q HN 0.477 nan 8.270 nan 0.000 0.425 166 D N -1.025 119.357 120.400 -0.028 0.000 2.123 166 D HA -0.200 4.439 4.640 -0.000 0.000 0.196 166 D C 1.348 177.598 176.300 -0.084 0.000 0.992 166 D CA 1.358 55.296 54.000 -0.104 0.000 0.833 166 D CB -0.127 40.539 40.800 -0.224 0.000 0.954 166 D HN 0.343 nan 8.370 nan 0.000 0.455 167 Y N 0.607 120.912 120.300 0.009 0.000 2.242 167 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 167 Y C 2.599 178.504 175.900 0.008 0.000 1.137 167 Y CA 1.039 59.144 58.100 0.007 0.000 1.181 167 Y CB -0.460 38.005 38.460 0.007 0.000 0.989 167 Y HN 0.095 nan 8.280 nan 0.000 0.527 168 Q N -0.125 119.772 119.800 0.162 0.000 2.046 168 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 168 Q C 2.068 178.106 176.000 0.064 0.000 0.975 168 Q CA 1.396 57.257 55.803 0.097 0.000 0.836 168 Q CB -0.051 28.733 28.738 0.076 0.000 0.896 168 Q HN 0.424 nan 8.270 nan 0.000 0.428 169 E N 0.694 120.922 120.200 0.047 0.000 2.171 169 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 169 E C 1.106 177.724 176.600 0.030 0.000 0.997 169 E CA 0.679 57.097 56.400 0.029 0.000 0.810 169 E CB -0.226 29.482 29.700 0.013 0.000 0.738 169 E HN 0.145 nan 8.360 nan 0.000 0.467 170 S N -0.203 115.523 115.700 0.042 0.000 2.562 170 S HA 0.244 4.714 4.470 -0.000 0.000 0.256 170 S C 1.530 176.158 174.600 0.046 0.000 1.248 170 S CA 0.093 58.320 58.200 0.045 0.000 0.988 170 S CB 0.217 63.455 63.200 0.063 0.000 1.035 170 S HN 0.391 nan 8.310 nan 0.000 0.548 171 G N -0.259 108.569 108.800 0.046 0.000 2.712 171 G HA2 0.355 4.315 3.960 -0.000 0.000 0.212 171 G HA3 0.355 4.315 3.960 -0.000 0.000 0.212 171 G C 0.359 175.283 174.900 0.039 0.000 1.142 171 G CA 0.351 45.473 45.100 0.036 0.000 0.789 171 G HN 0.850 nan 8.290 nan 0.000 0.535 172 A N 0.031 122.887 122.820 0.060 0.000 2.540 172 A HA 0.503 4.823 4.320 -0.000 0.000 0.239 172 A C 0.376 177.973 177.584 0.022 0.000 1.061 172 A CA 0.665 52.730 52.037 0.048 0.000 0.758 172 A CB 0.218 19.273 19.000 0.093 0.000 0.991 172 A HN 0.170 nan 8.150 nan 0.000 0.502 173 T N 1.867 116.418 114.554 -0.005 0.000 2.906 173 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 173 T C -0.671 174.008 174.700 -0.036 0.000 1.061 173 T CA -0.539 61.555 62.100 -0.011 0.000 1.000 173 T CB 0.466 69.331 68.868 -0.004 0.000 1.103 173 T HN 0.443 nan 8.240 nan 0.000 0.486 174 L N 4.752 125.956 121.223 -0.032 0.000 2.380 174 L HA 0.331 4.670 4.340 -0.000 0.000 0.273 174 L C 1.503 178.353 176.870 -0.034 0.000 1.138 174 L CA -0.040 54.775 54.840 -0.043 0.000 0.832 174 L CB 0.561 42.602 42.059 -0.030 0.000 1.124 174 L HN 0.665 nan 8.230 nan 0.000 0.454 175 I N 2.047 122.592 120.570 -0.041 0.000 2.439 175 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 175 I C 0.806 176.909 176.117 -0.023 0.000 1.139 175 I CA 0.943 62.225 61.300 -0.030 0.000 1.438 175 I CB -0.574 37.406 38.000 -0.033 0.000 1.085 175 I HN 0.553 nan 8.210 nan 0.000 0.427 176 R N 1.402 121.888 120.500 -0.024 0.000 2.358 176 R HA 0.157 4.497 4.340 -0.000 0.000 0.309 176 R C 0.341 176.633 176.300 -0.013 0.000 1.026 176 R CA -0.391 55.699 56.100 -0.016 0.000 0.909 176 R CB 1.278 31.568 30.300 -0.016 0.000 1.153 176 R HN -0.035 nan 8.270 nan 0.000 0.515 177 D N 2.199 122.594 120.400 -0.008 0.000 2.158 177 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 177 D C 1.825 178.125 176.300 0.001 0.000 0.995 177 D CA 1.460 55.458 54.000 -0.003 0.000 0.846 177 D CB 0.231 41.030 40.800 -0.000 0.000 0.941 177 D HN 0.531 nan 8.370 nan 0.000 0.456 178 R N 0.567 121.067 120.500 0.001 0.000 2.241 178 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 178 R C 1.831 178.134 176.300 0.006 0.000 1.101 178 R CA 0.702 56.805 56.100 0.004 0.000 0.995 178 R CB -0.515 29.787 30.300 0.003 0.000 0.870 178 R HN 0.220 nan 8.270 nan 0.000 0.463 179 L N 1.045 122.269 121.223 0.001 0.000 2.554 179 L HA 0.112 4.452 4.340 -0.000 0.000 0.226 179 L C 0.937 177.811 176.870 0.007 0.000 1.137 179 L CA 0.088 54.929 54.840 0.001 0.000 0.863 179 L CB -0.161 41.893 42.059 -0.009 0.000 0.985 179 L HN 0.156 nan 8.230 nan 0.000 0.451 180 K N 2.203 122.609 120.400 0.010 0.000 2.419 180 K HA 0.034 4.354 4.320 -0.000 0.000 0.282 180 K C 0.207 176.824 176.600 0.028 0.000 1.056 180 K CA -0.077 56.222 56.287 0.019 0.000 1.035 180 K CB 0.429 32.940 32.500 0.019 0.000 0.921 180 K HN 0.059 nan 8.250 nan 0.000 0.472 181 T N 1.223 115.799 114.554 0.036 0.000 2.918 181 T HA 0.226 4.576 4.350 -0.000 0.000 0.283 181 T C -0.004 174.731 174.700 0.059 0.000 1.001 181 T CA -0.923 61.206 62.100 0.048 0.000 1.041 181 T CB 1.313 70.212 68.868 0.051 0.000 1.028 181 T HN 0.522 nan 8.240 nan 0.000 0.511 182 E N 2.495 122.737 120.200 0.069 0.000 2.313 182 E HA 0.239 4.589 4.350 -0.000 0.000 0.276 182 E C -2.050 174.608 176.600 0.097 0.000 1.031 182 E CA -1.869 54.574 56.400 0.072 0.000 0.857 182 E CB 0.487 30.226 29.700 0.066 0.000 1.040 182 E HN 0.550 nan 8.360 nan 0.000 0.408 183 P HA -0.119 nan 4.420 nan 0.000 0.261 183 P C -0.482 176.907 177.300 0.148 0.000 1.183 183 P CA 0.343 63.515 63.100 0.121 0.000 0.761 183 P CB 0.057 31.812 31.700 0.092 0.000 0.785 184 F N 3.004 122.985 119.950 0.052 0.000 2.529 184 F HA 0.162 4.689 4.527 -0.000 0.000 0.365 184 F C 0.515 176.392 175.800 0.127 0.000 1.102 184 F CA 0.242 58.256 58.000 0.023 0.000 1.271 184 F CB 0.565 39.484 39.000 -0.135 0.000 1.120 184 F HN 0.338 nan 8.300 nan 0.000 0.579 185 E N 4.981 124.634 120.200 -0.913 0.000 2.281 185 E HA 0.122 4.472 4.350 -0.000 0.000 0.266 185 E C 0.131 176.250 176.600 -0.802 0.000 0.893 185 E CA -0.388 55.674 56.400 -0.565 0.000 0.798 185 E CB 1.284 30.852 29.700 -0.221 0.000 1.245 185 E HN 0.808 nan 8.360 nan 0.000 0.410 186 E N 2.704 122.597 120.200 -0.511 0.000 2.047 186 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 186 E C 1.069 177.671 176.600 0.004 0.000 0.987 186 E CA 0.862 57.141 56.400 -0.202 0.000 0.799 186 E CB 0.067 29.829 29.700 0.103 0.000 0.752 186 E HN 0.478 nan 8.360 nan 0.000 0.449 187 N N 1.475 120.164 118.700 -0.019 0.000 2.084 187 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 187 N C 2.221 177.738 175.510 0.012 0.000 1.030 187 N CA 1.808 54.867 53.050 0.014 0.000 0.849 187 N CB -0.349 38.137 38.487 -0.001 0.000 1.012 187 N HN 0.165 nan 8.380 nan 0.000 0.423 188 S N 1.074 116.761 115.700 -0.021 0.000 2.402 188 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 188 S C 1.921 176.539 174.600 0.030 0.000 1.021 188 S CA 0.375 58.570 58.200 -0.009 0.000 0.974 188 S CB -0.718 62.468 63.200 -0.024 0.000 0.800 188 S HN 0.368 nan 8.310 nan 0.000 0.484 189 F N 2.373 122.273 119.950 -0.084 0.000 2.102 189 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 189 F C 1.906 177.773 175.800 0.112 0.000 1.105 189 F CA 1.426 59.449 58.000 0.038 0.000 1.239 189 F CB -0.401 38.670 39.000 0.117 0.000 0.991 189 F HN 0.172 nan 8.300 nan 0.000 0.474 190 L N 0.302 121.504 121.223 -0.035 0.000 2.093 190 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 190 L C 2.564 179.402 176.870 -0.053 0.000 1.085 190 L CA 1.862 56.647 54.840 -0.091 0.000 0.755 190 L CB -0.895 41.203 42.059 0.064 0.000 0.904 190 L HN 0.340 nan 8.230 nan 0.000 0.435 191 E N 0.177 120.361 120.200 -0.028 0.000 2.077 191 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 191 E C 2.176 178.752 176.600 -0.039 0.000 0.989 191 E CA 1.375 57.764 56.400 -0.018 0.000 0.800 191 E CB -0.109 29.585 29.700 -0.010 0.000 0.746 191 E HN 0.440 nan 8.360 nan 0.000 0.452 192 Q N -0.561 119.201 119.800 -0.062 0.000 2.119 192 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 192 Q C 0.586 176.518 176.000 -0.114 0.000 0.972 192 Q CA 0.570 56.328 55.803 -0.074 0.000 0.847 192 Q CB -0.087 28.621 28.738 -0.049 0.000 0.903 192 Q HN 0.265 nan 8.270 nan 0.000 0.433 196 E N 1.213 121.304 120.200 -0.181 0.000 2.251 196 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 196 E C 1.301 177.734 176.600 -0.279 0.000 0.964 196 E CA 0.677 56.965 56.400 -0.187 0.000 0.868 196 E CB 0.569 30.182 29.700 -0.144 0.000 0.828 196 E HN 0.180 nan 8.360 nan 0.000 0.481 197 K N 0.380 120.476 120.400 -0.507 0.000 2.350 197 K HA 0.118 4.438 4.320 -0.000 0.000 0.196 197 K C 1.748 177.927 176.600 -0.702 0.000 1.084 197 K CA -0.038 55.822 56.287 -0.712 0.000 0.967 197 K CB 0.113 31.902 32.500 -1.185 0.000 0.950 197 K HN -0.063 nan 8.250 nan 0.000 0.512 198 L N 1.683 122.494 121.223 -0.687 0.000 2.046 198 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 198 L C -1.301 175.495 176.870 -0.123 0.000 1.077 198 L CA 1.780 56.445 54.840 -0.291 0.000 0.747 198 L CB -0.870 41.157 42.059 -0.054 0.000 0.896 198 L HN 0.052 nan 8.230 nan 0.000 0.432 199 P HA -0.194 nan 4.420 nan 0.000 0.215 199 P C 1.302 178.567 177.300 -0.059 0.000 1.163 199 P CA 1.643 64.701 63.100 -0.071 0.000 0.894 199 P CB -0.042 31.614 31.700 -0.074 0.000 0.791 200 E N -1.174 118.977 120.200 -0.081 0.000 2.158 200 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 200 E C 2.066 178.648 176.600 -0.031 0.000 0.982 200 E CA 1.009 57.376 56.400 -0.055 0.000 0.823 200 E CB -0.818 28.846 29.700 -0.060 0.000 0.766 200 E HN 0.134 nan 8.360 nan 0.000 0.468 201 A N 0.929 123.725 122.820 -0.041 0.000 2.015 201 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 201 A C 2.399 180.034 177.584 0.084 0.000 1.163 201 A CA 1.474 53.543 52.037 0.053 0.000 0.646 201 A CB -0.689 18.408 19.000 0.162 0.000 0.806 201 A HN 0.465 nan 8.150 nan 0.000 0.448 202 C N -1.884 117.450 119.300 0.056 0.000 2.791 202 C HA 0.471 4.931 4.460 -0.000 0.000 0.270 202 C C 1.273 176.278 174.990 0.025 0.000 1.257 202 C CA -0.187 58.864 59.018 0.055 0.000 1.699 202 C CB -1.834 25.939 27.740 0.055 0.000 1.904 202 C HN 0.366 nan 8.230 nan 0.000 0.603 203 S N 1.574 117.282 115.700 0.013 0.000 2.481 203 S HA 0.349 4.819 4.470 -0.000 0.000 0.282 203 S C 1.087 175.690 174.600 0.004 0.000 1.243 203 S CA -0.240 57.961 58.200 0.002 0.000 1.078 203 S CB -0.126 63.071 63.200 -0.006 0.000 0.916 203 S HN 0.642 nan 8.310 nan 0.000 0.495 204 I N 3.733 124.301 120.570 -0.004 0.000 3.030 204 I HA 0.315 4.485 4.170 -0.000 0.000 0.270 204 I C 1.498 177.616 176.117 0.003 0.000 1.211 204 I CA 0.304 61.600 61.300 -0.007 0.000 1.479 204 I CB -1.063 36.912 38.000 -0.042 0.000 1.105 204 I HN 0.769 nan 8.210 nan 0.000 0.447 205 G N 3.533 112.335 108.800 0.003 0.000 2.698 205 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.337 205 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.337 205 G C 0.553 175.477 174.900 0.039 0.000 1.286 205 G CA 1.166 46.274 45.100 0.014 0.000 1.000 205 G HN 0.711 nan 8.290 nan 0.000 0.547 206 D N 0.848 121.291 120.400 0.072 0.000 2.349 206 D HA 0.378 5.018 4.640 -0.000 0.000 0.214 206 D C 1.752 178.180 176.300 0.213 0.000 1.063 206 D CA 1.252 55.349 54.000 0.161 0.000 0.847 206 D CB -0.063 40.901 40.800 0.272 0.000 0.933 206 D HN 2.111 nan 8.370 nan 0.000 0.513 207 G N 0.810 109.687 108.800 0.127 0.000 2.218 207 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.216 207 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.216 207 G C 1.050 176.041 174.900 0.152 0.000 0.994 207 G CA 0.271 45.467 45.100 0.160 0.000 0.637 207 G HN 0.388 nan 8.290 nan 0.000 0.505 208 K N 0.997 121.347 120.400 -0.082 0.000 2.032 208 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 208 K C -0.005 176.494 176.600 -0.168 0.000 1.048 208 K CA 1.991 58.039 56.287 -0.398 0.000 0.927 208 K CB -0.472 31.513 32.500 -0.858 0.000 0.712 208 K HN 0.407 nan 8.250 nan 0.000 0.441 209 P HA -0.202 nan 4.420 nan 0.000 0.216 209 P C 1.100 178.432 177.300 0.053 0.000 1.154 209 P CA 1.135 64.224 63.100 -0.018 0.000 0.865 209 P CB -0.068 31.641 31.700 0.015 0.000 0.789 210 F N 0.395 120.316 119.950 -0.049 0.000 2.102 210 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 210 F C 1.024 176.819 175.800 -0.009 0.000 1.105 210 F CA 0.909 58.892 58.000 -0.027 0.000 1.239 210 F CB -0.915 38.054 39.000 -0.052 0.000 0.991 210 F HN -0.320 nan 8.300 nan 0.000 0.474 214 L N 1.235 122.396 121.223 -0.105 0.000 3.069 214 L HA 0.299 4.639 4.340 -0.000 0.000 0.271 214 L C 1.226 178.039 176.870 -0.096 0.000 1.201 214 L CA 0.099 54.895 54.840 -0.073 0.000 1.015 214 L CB 0.554 42.616 42.059 0.005 0.000 1.371 214 L HN -0.132 nan 8.230 nan 0.000 0.574 215 Q N 0.096 119.816 119.800 -0.133 0.000 2.245 215 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 215 Q C 1.201 177.240 176.000 0.064 0.000 0.955 215 Q CA 1.038 56.800 55.803 -0.068 0.000 0.870 215 Q CB 0.131 28.794 28.738 -0.125 0.000 0.945 215 Q HN 0.397 nan 8.270 nan 0.000 0.461 216 D N 0.704 121.123 120.400 0.031 0.000 2.104 216 D HA -0.148 4.491 4.640 -0.000 0.000 0.194 216 D C 1.997 178.332 176.300 0.059 0.000 0.994 216 D CA 0.715 54.740 54.000 0.041 0.000 0.830 216 D CB -0.125 40.686 40.800 0.018 0.000 0.959 216 D HN 0.132 nan 8.370 nan 0.000 0.452 217 L N -0.043 121.218 121.223 0.064 0.000 2.027 217 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 217 L C 1.145 178.075 176.870 0.099 0.000 1.074 217 L CA 1.130 56.012 54.840 0.069 0.000 0.745 217 L CB -0.783 41.320 42.059 0.072 0.000 0.898 217 L HN 0.025 nan 8.230 nan 0.000 0.433 221 V N 1.589 121.441 119.914 -0.104 0.000 2.346 221 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 221 V C 2.992 178.983 176.094 -0.172 0.000 1.037 221 V CA 2.846 65.073 62.300 -0.121 0.000 1.029 221 V CB -0.860 30.897 31.823 -0.109 0.000 0.663 221 V HN 0.830 nan 8.190 nan 0.000 0.454 222 T N -2.695 111.689 114.554 -0.282 0.000 2.867 222 T HA -0.197 4.152 4.350 -0.000 0.000 0.268 222 T C 1.760 176.359 174.700 -0.168 0.000 1.057 222 T CA 1.993 63.931 62.100 -0.269 0.000 1.136 222 T CB -0.658 67.982 68.868 -0.379 0.000 0.874 222 T HN 0.422 nan 8.240 nan 0.000 0.466 223 T N 1.382 115.857 114.554 -0.133 0.000 2.821 223 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 223 T C 2.024 176.679 174.700 -0.075 0.000 1.046 223 T CA 1.409 63.456 62.100 -0.089 0.000 1.139 223 T CB -0.366 68.465 68.868 -0.062 0.000 0.871 223 T HN 0.352 nan 8.240 nan 0.000 0.454 224 Q N 1.311 121.066 119.800 -0.076 0.000 2.079 224 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 224 Q C 2.056 178.020 176.000 -0.061 0.000 0.974 224 Q CA 1.515 57.282 55.803 -0.059 0.000 0.840 224 Q CB -0.143 28.563 28.738 -0.053 0.000 0.898 224 Q HN 0.574 nan 8.270 nan 0.000 0.430 225 E N -0.936 119.218 120.200 -0.078 0.000 2.347 225 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 225 E C -0.231 176.327 176.600 -0.070 0.000 1.008 225 E CA 0.209 56.566 56.400 -0.072 0.000 0.852 225 E CB 0.360 30.010 29.700 -0.084 0.000 0.783 225 E HN 0.035 nan 8.360 nan 0.000 0.505 226 V N 2.559 122.426 119.914 -0.078 0.000 2.242 226 V HA 0.205 4.325 4.120 -0.000 0.000 0.242 226 V C 0.323 176.386 176.094 -0.051 0.000 1.240 226 V CA 1.140 63.398 62.300 -0.070 0.000 1.211 226 V CB -1.285 30.488 31.823 -0.084 0.000 1.338 226 V HN 0.450 nan 8.190 nan 0.000 0.499 227 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 227 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 227 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 227 Q CB 0.000 nan 28.738 nan 0.000 1.108 227 Q HN 0.000 nan 8.270 nan 0.000 0.481