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 1mcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 S N 0.061 115.764 115.700 0.005 0.000 2.549 2 S HA 0.762 5.232 4.470 -0.000 0.000 0.260 2 S C 0.204 174.812 174.600 0.014 0.000 1.217 2 S CA -0.351 57.853 58.200 0.008 0.000 1.001 2 S CB 0.156 63.360 63.200 0.007 0.000 1.059 2 S HN 0.777 nan 8.310 nan 0.000 0.537 3 A N 0.429 123.258 122.820 0.015 0.000 2.305 3 A HA 0.640 4.960 4.320 -0.000 0.000 0.322 3 A C 0.120 177.713 177.584 0.015 0.000 1.187 3 A CA -0.904 51.146 52.037 0.021 0.000 0.825 3 A CB -0.111 18.899 19.000 0.017 0.000 1.164 3 A HN 0.679 nan 8.150 nan 0.000 0.498 4 L N 1.096 122.322 121.223 0.006 0.000 2.483 4 L HA 0.252 4.592 4.340 -0.000 0.000 0.277 4 L C 0.405 177.282 176.870 0.011 0.000 1.248 4 L CA -0.082 54.751 54.840 -0.010 0.000 0.825 4 L CB -0.287 41.739 42.059 -0.056 0.000 1.096 4 L HN 0.708 nan 8.230 nan 0.000 0.512 5 T N 0.618 115.184 114.554 0.019 0.000 2.823 5 T HA 0.560 4.910 4.350 -0.000 0.000 0.279 5 T C -0.419 174.326 174.700 0.075 0.000 0.998 5 T CA -0.882 61.247 62.100 0.047 0.000 0.994 5 T CB 1.778 70.673 68.868 0.044 0.000 0.960 5 T HN 0.538 nan 8.240 nan 0.000 0.448 6 Q N 1.707 121.572 119.800 0.108 0.000 2.423 6 Q HA 0.470 4.810 4.340 -0.000 0.000 0.278 6 Q C -2.810 173.263 176.000 0.123 0.000 1.097 6 Q CA -2.656 53.242 55.803 0.158 0.000 0.809 6 Q CB 2.158 31.037 28.738 0.234 0.000 1.391 6 Q HN 0.389 nan 8.270 nan 0.000 0.428 7 P HA 0.032 nan 4.420 nan 0.000 0.271 7 P C -2.180 175.178 177.300 0.097 0.000 1.216 7 P CA -1.060 62.092 63.100 0.087 0.000 0.771 7 P CB 0.720 32.462 31.700 0.069 0.000 0.864 8 P HA -0.085 nan 4.420 nan 0.000 0.214 8 P C 0.337 177.690 177.300 0.089 0.000 1.162 8 P CA 1.256 64.412 63.100 0.094 0.000 0.879 8 P CB 0.210 31.956 31.700 0.078 0.000 0.786 9 S N -1.231 114.512 115.700 0.071 0.000 2.739 9 S HA 0.744 5.214 4.470 -0.000 0.000 0.306 9 S C -0.027 174.604 174.600 0.051 0.000 1.115 9 S CA -0.139 58.100 58.200 0.065 0.000 0.985 9 S CB 1.747 64.983 63.200 0.059 0.000 1.133 9 S HN 0.377 nan 8.310 nan 0.000 0.541 10 A N 0.560 123.406 122.820 0.045 0.000 2.467 10 A HA 0.835 5.155 4.320 -0.000 0.000 0.301 10 A C -1.718 175.883 177.584 0.028 0.000 1.126 10 A CA -0.784 51.268 52.037 0.026 0.000 0.632 10 A CB 0.857 19.859 19.000 0.003 0.000 1.331 10 A HN 0.776 nan 8.150 nan 0.000 0.482 11 S N -0.928 114.781 115.700 0.015 0.000 2.562 11 S HA 0.714 5.184 4.470 -0.000 0.000 0.274 11 S C -0.430 174.177 174.600 0.011 0.000 1.160 11 S CA -0.079 58.135 58.200 0.023 0.000 0.933 11 S CB 1.656 64.873 63.200 0.028 0.000 1.100 11 S HN 1.945 nan 8.310 nan 0.000 0.468 12 G N 0.747 109.559 108.800 0.019 0.000 2.687 12 G HA2 0.575 4.535 3.960 -0.000 0.000 0.301 12 G HA3 0.575 4.535 3.960 -0.000 0.000 0.301 12 G C -0.989 173.921 174.900 0.017 0.000 1.416 12 G CA -0.708 44.397 45.100 0.007 0.000 1.005 12 G HN 0.565 nan 8.290 nan 0.000 0.509 13 S N 3.547 119.251 115.700 0.007 0.000 2.505 13 S HA 0.287 4.757 4.470 -0.000 0.000 0.280 13 S C 0.598 175.195 174.600 -0.005 0.000 1.197 13 S CA -0.742 57.463 58.200 0.009 0.000 1.138 13 S CB 0.492 63.698 63.200 0.011 0.000 1.010 13 S HN 0.961 nan 8.310 nan 0.000 0.480 14 L N 0.980 122.199 121.223 -0.007 0.000 2.987 14 L HA 0.008 4.348 4.340 -0.000 0.000 0.308 14 L C 0.830 177.684 176.870 -0.026 0.000 1.140 14 L CA 1.154 55.982 54.840 -0.020 0.000 0.889 14 L CB -1.135 40.909 42.059 -0.025 0.000 1.285 14 L HN 0.839 nan 8.230 nan 0.000 0.500 15 G N 1.440 110.220 108.800 -0.034 0.000 2.424 15 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.207 15 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.207 15 G C 0.423 175.302 174.900 -0.036 0.000 1.061 15 G CA 0.306 45.385 45.100 -0.035 0.000 0.657 15 G HN 0.876 nan 8.290 nan 0.000 0.508 16 Q N 0.974 120.757 119.800 -0.029 0.000 2.527 16 Q HA 0.652 4.992 4.340 -0.000 0.000 0.189 16 Q C 0.058 176.034 176.000 -0.040 0.000 1.116 16 Q CA 0.752 56.538 55.803 -0.029 0.000 1.169 16 Q CB 0.746 29.473 28.738 -0.019 0.000 1.211 16 Q HN 0.459 nan 8.270 nan 0.000 0.649 17 S N -1.189 114.487 115.700 -0.040 0.000 2.704 17 S HA 0.702 5.172 4.470 -0.000 0.000 0.296 17 S C -1.206 173.363 174.600 -0.051 0.000 1.138 17 S CA -0.713 57.454 58.200 -0.054 0.000 0.875 17 S CB 2.024 65.189 63.200 -0.059 0.000 1.151 17 S HN 0.433 nan 8.310 nan 0.000 0.500 18 V N 1.386 121.259 119.914 -0.069 0.000 3.049 18 V HA 0.825 4.945 4.120 -0.000 0.000 0.309 18 V C -1.267 174.762 176.094 -0.108 0.000 1.148 18 V CA -0.476 61.777 62.300 -0.078 0.000 0.990 18 V CB 2.517 34.293 31.823 -0.079 0.000 1.039 18 V HN 1.132 nan 8.190 nan 0.000 0.430 19 T N 2.177 116.667 114.554 -0.107 0.000 2.921 19 T HA 0.808 5.158 4.350 -0.000 0.000 0.297 19 T C -1.112 173.508 174.700 -0.133 0.000 1.013 19 T CA -0.447 61.583 62.100 -0.118 0.000 0.990 19 T CB 1.374 70.205 68.868 -0.061 0.000 1.023 19 T HN 0.359 nan 8.240 nan 0.000 0.447 20 I N 2.656 123.100 120.570 -0.211 0.000 2.465 20 I HA 0.525 4.695 4.170 -0.000 0.000 0.291 20 I C 0.354 176.511 176.117 0.068 0.000 1.014 20 I CA -0.802 60.396 61.300 -0.171 0.000 1.093 20 I CB 2.420 40.151 38.000 -0.449 0.000 1.267 20 I HN 0.868 nan 8.210 nan 0.000 0.431 21 S N 3.516 119.342 115.700 0.211 0.000 2.541 21 S HA 0.543 5.013 4.470 -0.000 0.000 0.283 21 S C -0.349 174.480 174.600 0.382 0.000 1.196 21 S CA -0.725 57.645 58.200 0.282 0.000 1.062 21 S CB 1.616 64.906 63.200 0.150 0.000 1.009 21 S HN 0.835 nan 8.310 nan 0.000 0.502 22 c N 3.874 122.639 118.600 0.276 0.000 3.188 22 c HA 0.514 5.084 4.570 -0.000 0.000 0.230 22 c C 0.090 174.184 174.090 0.007 0.000 1.239 22 c CA -0.358 55.982 56.329 0.018 0.000 1.494 22 c CB -1.410 40.866 42.510 -0.390 0.000 1.798 22 c HN 0.924 nan 8.230 nan 0.000 0.458 23 T N 3.472 118.048 114.554 0.038 0.000 2.814 23 T HA 0.578 4.928 4.350 -0.000 0.000 0.297 23 T C 0.799 175.505 174.700 0.010 0.000 0.956 23 T CA 0.651 62.770 62.100 0.032 0.000 1.123 23 T CB 1.309 70.204 68.868 0.044 0.000 0.902 23 T HN 0.980 nan 8.240 nan 0.000 0.528 24 G N 1.500 110.306 108.800 0.009 0.000 3.137 24 G HA2 0.664 4.624 3.960 -0.000 0.000 0.196 24 G HA3 0.664 4.624 3.960 -0.000 0.000 0.196 24 G C -1.038 173.869 174.900 0.012 0.000 1.135 24 G CA -0.582 44.520 45.100 0.004 0.000 0.803 24 G HN 0.576 nan 8.290 nan 0.000 0.619 25 T N 0.852 115.414 114.554 0.013 0.000 3.355 25 T HA 0.353 4.703 4.350 -0.000 0.000 0.324 25 T C 0.438 175.151 174.700 0.021 0.000 0.932 25 T CA 0.268 62.376 62.100 0.014 0.000 1.032 25 T CB 0.799 69.671 68.868 0.007 0.000 1.027 25 T HN 1.345 nan 8.240 nan 0.000 0.456 26 S N 1.916 117.628 115.700 0.021 0.000 3.356 26 S HA -0.137 4.333 4.470 -0.000 0.000 0.123 26 S C 0.964 175.573 174.600 0.015 0.000 0.281 26 S CA 0.900 59.111 58.200 0.018 0.000 1.436 26 S CB -0.698 62.502 63.200 0.000 0.000 0.673 26 S HN 0.632 nan 8.310 nan 0.000 0.222 27 S N -0.402 115.329 115.700 0.051 0.000 2.067 27 S HA 0.085 4.555 4.470 -0.000 0.000 0.249 27 S C 0.467 175.146 174.600 0.131 0.000 0.916 27 S CA 0.109 58.345 58.200 0.059 0.000 1.458 27 S CB 0.077 63.285 63.200 0.013 0.000 1.037 27 S HN 0.791 nan 8.310 nan 0.000 0.483 28 D N 0.774 121.227 120.400 0.089 0.000 3.013 28 D HA 0.357 4.996 4.640 -0.000 0.000 0.235 28 D C 0.491 176.864 176.300 0.121 0.000 1.540 28 D CA -0.119 53.899 54.000 0.030 0.000 1.303 28 D CB -0.474 40.307 40.800 -0.032 0.000 0.980 28 D HN 0.098 nan 8.370 nan 0.000 0.250 29 V N -0.001 119.956 119.914 0.073 0.000 2.649 29 V HA 0.572 4.691 4.120 -0.000 0.000 0.292 29 V C 0.242 176.387 176.094 0.085 0.000 1.055 29 V CA 0.682 63.035 62.300 0.087 0.000 1.023 29 V CB 0.010 31.857 31.823 0.040 0.000 0.992 29 V HN 0.953 nan 8.190 nan 0.000 0.480 30 G N 4.013 112.868 108.800 0.092 0.000 3.402 30 G HA2 0.408 4.368 3.960 -0.000 0.000 0.686 30 G HA3 0.408 4.368 3.960 -0.000 0.000 0.686 30 G C 0.737 175.659 174.900 0.037 0.000 0.983 30 G CA 0.165 45.298 45.100 0.055 0.000 0.821 30 G HN 2.402 nan 8.290 nan 0.000 0.500 31 G N 1.450 110.255 108.800 0.008 0.000 2.956 31 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.210 31 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.210 31 G C 0.570 175.416 174.900 -0.089 0.000 1.316 31 G CA 0.670 45.720 45.100 -0.084 0.000 0.819 31 G HN 1.750 nan 8.290 nan 0.000 0.544 32 Y N 1.387 121.697 120.300 0.017 0.000 2.304 32 Y HA 0.618 5.168 4.550 -0.000 0.000 0.328 32 Y C 1.000 176.969 175.900 0.115 0.000 1.123 32 Y CA -0.163 57.978 58.100 0.069 0.000 1.218 32 Y CB 1.312 39.800 38.460 0.046 0.000 1.207 32 Y HN 0.212 nan 8.280 nan 0.000 0.495 33 N N 1.875 120.792 118.700 0.361 0.000 2.376 33 N HA 0.072 4.812 4.740 -0.000 0.000 0.249 33 N C -1.515 174.150 175.510 0.258 0.000 1.140 33 N CA 0.104 53.298 53.050 0.240 0.000 0.870 33 N CB -0.268 38.314 38.487 0.159 0.000 1.124 33 N HN 0.541 nan 8.380 nan 0.000 0.505 34 Y N -0.370 120.015 120.300 0.143 0.000 2.511 34 Y HA 0.383 4.933 4.550 -0.000 0.000 0.356 34 Y C -0.745 175.232 175.900 0.128 0.000 1.002 34 Y CA -0.626 57.550 58.100 0.127 0.000 1.127 34 Y CB 0.897 39.452 38.460 0.158 0.000 1.137 34 Y HN -0.186 nan 8.280 nan 0.000 0.652 35 V N 1.474 121.493 119.914 0.175 0.000 2.656 35 V HA 0.747 4.866 4.120 -0.000 0.000 0.307 35 V C -0.690 175.415 176.094 0.018 0.000 1.051 35 V CA -0.198 62.143 62.300 0.068 0.000 0.893 35 V CB 2.058 33.864 31.823 -0.029 0.000 0.999 35 V HN 0.421 nan 8.190 nan 0.000 0.426 36 S N 4.387 120.082 115.700 -0.007 0.000 2.759 36 S HA 0.749 5.219 4.470 -0.000 0.000 0.310 36 S C -1.577 173.062 174.600 0.065 0.000 1.123 36 S CA -0.558 57.703 58.200 0.102 0.000 0.959 36 S CB 1.753 65.061 63.200 0.179 0.000 1.172 36 S HN 0.786 nan 8.310 nan 0.000 0.539 37 W N 0.892 122.324 121.300 0.220 0.000 2.884 37 W HA 0.476 5.135 4.660 -0.000 0.000 0.336 37 W C -1.772 174.925 176.519 0.297 0.000 1.038 37 W CA -0.517 56.982 57.345 0.256 0.000 1.247 37 W CB 0.937 30.478 29.460 0.136 0.000 1.351 37 W HN 0.519 nan 8.180 nan 0.000 0.446 38 Y N 2.516 123.020 120.300 0.339 0.000 2.341 38 Y HA 0.278 4.828 4.550 -0.000 0.000 0.340 38 Y C 0.460 176.388 175.900 0.048 0.000 0.997 38 Y CA -1.427 56.787 58.100 0.191 0.000 1.149 38 Y CB 1.008 39.637 38.460 0.282 0.000 1.171 38 Y HN 0.293 nan 8.280 nan 0.000 0.494 39 Q N 3.352 123.121 119.800 -0.052 0.000 2.256 39 Q HA 0.269 4.608 4.340 -0.000 0.000 0.254 39 Q C -1.023 174.716 176.000 -0.435 0.000 0.916 39 Q CA -0.536 54.925 55.803 -0.569 0.000 0.932 39 Q CB 0.906 29.153 28.738 -0.818 0.000 1.207 39 Q HN 0.712 nan 8.270 nan 0.000 0.426 40 Q N 3.466 122.932 119.800 -0.555 0.000 2.464 40 Q HA 0.198 4.538 4.340 -0.000 0.000 0.256 40 Q C -1.309 174.522 176.000 -0.283 0.000 1.020 40 Q CA -0.594 55.039 55.803 -0.283 0.000 0.716 40 Q CB 0.854 29.523 28.738 -0.114 0.000 1.230 40 Q HN 0.663 nan 8.270 nan 0.000 0.494 41 H N 1.774 120.742 119.070 -0.170 0.000 3.017 41 H HA 0.054 4.610 4.556 -0.000 0.000 0.276 41 H C 1.065 176.361 175.328 -0.054 0.000 1.062 41 H CA 0.593 56.576 56.048 -0.108 0.000 1.486 41 H CB 1.084 30.791 29.762 -0.092 0.000 1.507 41 H HN 0.857 nan 8.280 nan 0.000 0.508 42 A N 3.440 126.313 122.820 0.088 0.000 2.536 42 A HA -0.254 4.066 4.320 -0.000 0.000 0.341 42 A C 1.548 179.169 177.584 0.062 0.000 1.524 42 A CA 1.556 53.635 52.037 0.069 0.000 1.173 42 A CB -1.716 17.327 19.000 0.071 0.000 0.847 42 A HN 1.389 nan 8.150 nan 0.000 0.416 43 G N -2.421 106.416 108.800 0.061 0.000 2.638 43 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.269 43 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.269 43 G C -0.010 174.916 174.900 0.043 0.000 1.141 43 G CA 0.499 45.634 45.100 0.059 0.000 1.081 43 G HN 0.741 nan 8.290 nan 0.000 0.527 44 K N 0.012 120.438 120.400 0.043 0.000 2.413 44 K HA 0.696 5.016 4.320 -0.000 0.000 0.204 44 K C 0.927 177.542 176.600 0.026 0.000 1.041 44 K CA 0.897 57.201 56.287 0.028 0.000 1.082 44 K CB 1.045 33.561 32.500 0.026 0.000 0.871 44 K HN 2.137 nan 8.250 nan 0.000 0.535 45 A N 1.077 123.919 122.820 0.037 0.000 2.435 45 A HA -0.019 4.301 4.320 -0.000 0.000 0.686 45 A C -2.940 174.673 177.584 0.048 0.000 0.138 45 A CA -1.150 50.912 52.037 0.042 0.000 0.024 45 A CB -1.244 17.767 19.000 0.018 0.000 3.974 45 A HN 0.024 nan 8.150 nan 0.000 0.548 46 P HA 0.523 nan 4.420 nan 0.000 0.284 46 P C -1.037 176.242 177.300 -0.033 0.000 1.258 46 P CA -0.403 62.728 63.100 0.051 0.000 0.824 46 P CB 1.083 32.927 31.700 0.240 0.000 1.038 47 K N 1.812 122.159 120.400 -0.087 0.000 2.234 47 K HA 0.272 4.592 4.320 -0.000 0.000 0.277 47 K C -0.857 175.651 176.600 -0.153 0.000 1.038 47 K CA -0.748 55.471 56.287 -0.114 0.000 0.888 47 K CB 0.934 33.371 32.500 -0.105 0.000 1.091 47 K HN 0.219 nan 8.250 nan 0.000 0.467 48 V N 7.338 127.128 119.914 -0.207 0.000 2.381 48 V HA 0.015 4.134 4.120 -0.000 0.000 0.257 48 V C 1.485 177.508 176.094 -0.118 0.000 1.057 48 V CA 0.046 62.189 62.300 -0.262 0.000 1.013 48 V CB -0.288 31.286 31.823 -0.415 0.000 1.069 48 V HN 0.680 nan 8.190 nan 0.000 0.484 49 I N 2.574 123.117 120.570 -0.046 0.000 3.427 49 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 49 I C 0.574 176.752 176.117 0.103 0.000 1.249 49 I CA 0.960 62.243 61.300 -0.028 0.000 1.421 49 I CB 0.247 38.124 38.000 -0.205 0.000 1.086 49 I HN 0.430 nan 8.210 nan 0.000 0.448 50 I N -0.665 120.025 120.570 0.201 0.000 2.882 50 I HA 0.237 4.407 4.170 -0.000 0.000 0.298 50 I C -0.540 175.795 176.117 0.365 0.000 1.462 50 I CA -0.734 60.750 61.300 0.306 0.000 1.000 50 I CB 2.128 40.289 38.000 0.268 0.000 1.340 50 I HN 0.173 nan 8.210 nan 0.000 0.462 51 Y N 2.124 122.441 120.300 0.028 0.000 2.689 51 Y HA 0.429 4.979 4.550 -0.000 0.000 0.265 51 Y C -0.177 175.688 175.900 -0.058 0.000 1.175 51 Y CA -0.372 57.718 58.100 -0.018 0.000 1.120 51 Y CB 0.004 38.425 38.460 -0.065 0.000 1.356 51 Y HN 0.230 nan 8.280 nan 0.000 0.505 52 E N 2.722 122.521 120.200 -0.669 0.000 2.373 52 E HA 0.457 4.806 4.350 -0.000 0.000 0.233 52 E C 0.406 176.817 176.600 -0.315 0.000 1.035 52 E CA 0.075 56.136 56.400 -0.565 0.000 0.930 52 E CB 1.395 30.633 29.700 -0.769 0.000 1.278 52 E HN 0.318 nan 8.360 nan 0.000 0.452 53 V N 2.433 122.272 119.914 -0.125 0.000 0.669 53 V HA -0.513 3.607 4.120 -0.000 0.000 0.092 53 V C 1.393 177.486 176.094 -0.002 0.000 1.097 53 V CA 2.587 64.880 62.300 -0.012 0.000 3.167 53 V CB -1.023 30.797 31.823 -0.005 0.000 0.362 53 V HN 0.631 nan 8.190 nan 0.000 0.340 54 N N -0.641 118.021 118.700 -0.063 0.000 2.220 54 N HA 0.101 4.841 4.740 -0.000 0.000 0.195 54 N C 0.070 175.536 175.510 -0.074 0.000 1.123 54 N CA -0.182 52.850 53.050 -0.031 0.000 0.874 54 N CB 0.209 38.689 38.487 -0.011 0.000 0.995 54 N HN 0.457 nan 8.380 nan 0.000 0.498 55 K N 1.736 122.003 120.400 -0.222 0.000 2.395 55 K HA 0.016 4.336 4.320 -0.000 0.000 0.283 55 K C -0.214 176.374 176.600 -0.020 0.000 1.068 55 K CA 0.170 56.303 56.287 -0.256 0.000 1.039 55 K CB 0.553 32.629 32.500 -0.706 0.000 0.924 55 K HN 0.015 nan 8.250 nan 0.000 0.468 56 R N 3.866 124.417 120.500 0.085 0.000 2.308 56 R HA 0.222 4.561 4.340 -0.000 0.000 0.305 56 R C -2.367 174.052 176.300 0.198 0.000 1.053 56 R CA -2.019 54.174 56.100 0.156 0.000 0.957 56 R CB 0.282 30.647 30.300 0.109 0.000 1.022 56 R HN 0.315 nan 8.270 nan 0.000 0.461 57 P HA 0.212 nan 4.420 nan 0.000 0.281 57 P C -1.004 176.336 177.300 0.068 0.000 1.252 57 P CA -0.276 62.883 63.100 0.099 0.000 0.778 57 P CB 1.184 32.890 31.700 0.010 0.000 0.895 58 S N 2.330 118.060 115.700 0.048 0.000 2.503 58 S HA 0.414 4.883 4.470 -0.000 0.000 0.317 58 S C 1.295 175.910 174.600 0.025 0.000 1.162 58 S CA 0.476 58.699 58.200 0.038 0.000 1.124 58 S CB -0.744 62.473 63.200 0.029 0.000 1.207 58 S HN 0.857 nan 8.310 nan 0.000 0.538 59 G N 1.781 110.602 108.800 0.036 0.000 2.559 59 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.202 59 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.202 59 G C -0.138 174.791 174.900 0.048 0.000 0.992 59 G CA -0.494 44.623 45.100 0.029 0.000 0.764 59 G HN 0.591 nan 8.290 nan 0.000 0.525 60 V N 1.367 121.324 119.914 0.072 0.000 2.713 60 V HA 0.588 4.708 4.120 -0.000 0.000 0.307 60 V C -2.033 174.161 176.094 0.166 0.000 1.052 60 V CA -1.726 60.652 62.300 0.130 0.000 0.967 60 V CB 1.599 33.499 31.823 0.127 0.000 1.019 60 V HN 0.084 nan 8.190 nan 0.000 0.459 61 P HA 0.196 nan 4.420 nan 0.000 0.279 61 P C 0.375 177.738 177.300 0.105 0.000 1.318 61 P CA -0.241 62.953 63.100 0.157 0.000 0.819 61 P CB 0.069 31.835 31.700 0.109 0.000 0.927 62 D N 2.656 123.087 120.400 0.051 0.000 2.635 62 D HA -0.282 4.358 4.640 -0.000 0.000 0.207 62 D C 0.835 177.097 176.300 -0.063 0.000 1.026 62 D CA 1.434 55.439 54.000 0.009 0.000 1.000 62 D CB -0.275 40.521 40.800 -0.006 0.000 0.846 62 D HN 0.306 nan 8.370 nan 0.000 0.476 63 R N -1.119 119.257 120.500 -0.207 0.000 2.515 63 R HA 0.176 4.516 4.340 -0.000 0.000 0.294 63 R C -0.071 176.025 176.300 -0.341 0.000 1.021 63 R CA -0.346 55.588 56.100 -0.277 0.000 1.081 63 R CB 0.038 30.139 30.300 -0.332 0.000 1.263 63 R HN 0.169 nan 8.270 nan 0.000 0.557 64 F N 0.879 120.804 119.950 -0.041 0.000 2.916 64 F HA 0.149 4.676 4.527 -0.000 0.000 0.294 64 F C 0.465 176.210 175.800 -0.093 0.000 1.189 64 F CA -0.790 57.167 58.000 -0.073 0.000 1.369 64 F CB 0.036 39.018 39.000 -0.031 0.000 0.961 64 F HN -0.161 nan 8.300 nan 0.000 0.508 65 S N 0.303 116.034 115.700 0.052 0.000 2.626 65 S HA 0.313 4.783 4.470 -0.000 0.000 0.303 65 S C 0.683 175.278 174.600 -0.007 0.000 1.256 65 S CA -0.052 58.160 58.200 0.019 0.000 1.069 65 S CB 0.576 63.770 63.200 -0.010 0.000 0.807 65 S HN 0.514 nan 8.310 nan 0.000 0.500 66 G N 1.947 110.766 108.800 0.031 0.000 2.990 66 G HA2 0.513 4.473 3.960 -0.000 0.000 0.300 66 G HA3 0.513 4.473 3.960 -0.000 0.000 0.300 66 G C -0.307 174.666 174.900 0.120 0.000 1.498 66 G CA -0.744 44.400 45.100 0.073 0.000 1.074 66 G HN 0.878 nan 8.290 nan 0.000 0.542 67 S N 1.407 117.170 115.700 0.105 0.000 2.549 67 S HA 0.654 5.124 4.470 -0.000 0.000 0.297 67 S C -0.265 174.401 174.600 0.111 0.000 1.115 67 S CA -0.887 57.366 58.200 0.087 0.000 1.059 67 S CB 2.632 65.863 63.200 0.051 0.000 1.046 67 S HN 0.443 nan 8.310 nan 0.000 0.506 68 K N 1.276 121.725 120.400 0.083 0.000 2.183 68 K HA 0.524 4.844 4.320 -0.000 0.000 0.274 68 K C 0.076 176.711 176.600 0.059 0.000 1.009 68 K CA -0.378 55.956 56.287 0.078 0.000 0.888 68 K CB 0.978 33.518 32.500 0.066 0.000 1.078 68 K HN 0.884 nan 8.250 nan 0.000 0.459 69 S N 1.770 117.506 115.700 0.060 0.000 4.167 69 S HA 0.345 4.815 4.470 -0.000 0.000 0.194 69 S C 1.281 175.905 174.600 0.040 0.000 1.053 69 S CA -0.307 57.921 58.200 0.046 0.000 1.663 69 S CB -0.539 62.690 63.200 0.048 0.000 0.938 69 S HN 0.648 nan 8.310 nan 0.000 0.804 70 G N 1.096 109.918 108.800 0.038 0.000 2.707 70 G HA2 0.024 3.984 3.960 -0.000 0.000 0.204 70 G HA3 0.024 3.984 3.960 -0.000 0.000 0.204 70 G C 0.340 175.260 174.900 0.033 0.000 1.435 70 G CA 0.235 45.353 45.100 0.030 0.000 0.890 70 G HN 0.609 nan 8.290 nan 0.000 0.552 71 N N -0.118 118.601 118.700 0.033 0.000 2.458 71 N HA 0.281 5.021 4.740 -0.000 0.000 0.274 71 N C -0.886 174.646 175.510 0.036 0.000 1.242 71 N CA -0.079 52.991 53.050 0.033 0.000 0.904 71 N CB 0.594 39.096 38.487 0.025 0.000 1.206 71 N HN 0.321 nan 8.380 nan 0.000 0.510 72 T N -1.079 113.503 114.554 0.047 0.000 2.932 72 T HA 0.566 4.916 4.350 -0.000 0.000 0.318 72 T C -1.220 173.534 174.700 0.090 0.000 1.265 72 T CA -0.461 61.675 62.100 0.059 0.000 1.036 72 T CB 1.536 70.445 68.868 0.069 0.000 1.209 72 T HN 0.066 nan 8.240 nan 0.000 0.484 73 A N 2.321 125.205 122.820 0.108 0.000 2.304 73 A HA 0.770 5.090 4.320 -0.000 0.000 0.271 73 A C -0.056 177.756 177.584 0.380 0.000 1.091 73 A CA -0.462 51.714 52.037 0.232 0.000 0.812 73 A CB 0.539 19.632 19.000 0.154 0.000 1.056 73 A HN 0.931 nan 8.150 nan 0.000 0.489 74 S N 0.930 116.866 115.700 0.392 0.000 2.680 74 S HA 0.313 4.783 4.470 -0.000 0.000 0.262 74 S C -1.017 173.607 174.600 0.039 0.000 1.138 74 S CA -0.330 57.993 58.200 0.204 0.000 1.072 74 S CB 0.764 64.028 63.200 0.108 0.000 1.097 74 S HN 0.633 nan 8.310 nan 0.000 0.468 75 L N 3.733 124.805 121.223 -0.252 0.000 2.314 75 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 75 L C -0.373 176.297 176.870 -0.334 0.000 1.068 75 L CA -0.067 54.463 54.840 -0.516 0.000 0.894 75 L CB 0.426 41.667 42.059 -1.364 0.000 1.275 75 L HN 0.531 nan 8.230 nan 0.000 0.432 76 T N 3.373 117.824 114.554 -0.173 0.000 2.727 76 T HA 0.173 4.523 4.350 -0.000 0.000 0.295 76 T C 0.200 174.838 174.700 -0.103 0.000 0.915 76 T CA -0.230 61.796 62.100 -0.123 0.000 1.066 76 T CB 0.718 69.541 68.868 -0.074 0.000 0.891 76 T HN 0.221 nan 8.240 nan 0.000 0.516 77 V N 4.465 124.311 119.914 -0.113 0.000 2.461 77 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 77 V C 0.652 176.661 176.094 -0.142 0.000 1.047 77 V CA -0.384 61.843 62.300 -0.121 0.000 0.955 77 V CB 1.180 32.969 31.823 -0.058 0.000 0.988 77 V HN 0.839 nan 8.190 nan 0.000 0.471 78 S N 2.844 118.434 115.700 -0.184 0.000 2.608 78 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 78 S C 0.988 175.505 174.600 -0.139 0.000 1.146 78 S CA 0.153 58.271 58.200 -0.136 0.000 1.043 78 S CB 1.530 64.659 63.200 -0.119 0.000 1.037 78 S HN 1.461 nan 8.310 nan 0.000 0.520 79 G N 1.979 110.722 108.800 -0.097 0.000 2.424 79 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.294 79 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.294 79 G C 0.043 174.893 174.900 -0.084 0.000 0.939 79 G CA 0.102 45.154 45.100 -0.081 0.000 1.143 79 G HN 0.653 nan 8.290 nan 0.000 0.507 80 L N -0.745 120.432 121.223 -0.076 0.000 2.693 80 L HA -0.016 4.324 4.340 -0.000 0.000 0.292 80 L C 0.867 177.707 176.870 -0.049 0.000 1.243 80 L CA 0.798 55.600 54.840 -0.063 0.000 0.903 80 L CB 0.349 42.388 42.059 -0.034 0.000 1.160 80 L HN 0.512 nan 8.230 nan 0.000 0.496 81 Q N 2.905 122.680 119.800 -0.043 0.000 2.400 81 Q HA 0.365 4.705 4.340 -0.000 0.000 0.255 81 Q C 0.833 176.840 176.000 0.012 0.000 1.008 81 Q CA 0.000 55.789 55.803 -0.023 0.000 0.841 81 Q CB 1.653 30.372 28.738 -0.032 0.000 1.220 81 Q HN 0.659 nan 8.270 nan 0.000 0.474 82 A N 2.882 125.701 122.820 -0.002 0.000 2.225 82 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 82 A C 1.553 179.158 177.584 0.034 0.000 1.170 82 A CA 1.789 53.828 52.037 0.005 0.000 0.672 82 A CB -0.316 18.652 19.000 -0.053 0.000 0.802 82 A HN 0.776 nan 8.150 nan 0.000 0.481 83 E N 0.481 120.711 120.200 0.050 0.000 2.150 83 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 83 E C 0.656 177.390 176.600 0.223 0.000 0.985 83 E CA 1.056 57.509 56.400 0.089 0.000 0.814 83 E CB -0.699 29.052 29.700 0.085 0.000 0.752 83 E HN 0.633 nan 8.360 nan 0.000 0.466 84 D N 1.732 122.256 120.400 0.207 0.000 2.389 84 D HA -0.090 4.550 4.640 -0.000 0.000 0.221 84 D C 0.085 176.510 176.300 0.208 0.000 0.974 84 D CA 0.541 54.694 54.000 0.255 0.000 0.923 84 D CB -0.174 40.794 40.800 0.281 0.000 0.892 84 D HN 0.367 nan 8.370 nan 0.000 0.518 85 E N 0.393 120.704 120.200 0.185 0.000 2.585 85 E HA 0.234 4.584 4.350 -0.000 0.000 0.252 85 E C -0.099 176.577 176.600 0.126 0.000 0.981 85 E CA 0.189 56.687 56.400 0.164 0.000 0.943 85 E CB 0.585 30.382 29.700 0.161 0.000 0.923 85 E HN 0.142 nan 8.360 nan 0.000 0.486 86 A N 3.647 126.511 122.820 0.074 0.000 2.522 86 A HA 0.265 4.585 4.320 -0.000 0.000 0.294 86 A C -1.831 175.733 177.584 -0.034 0.000 1.001 86 A CA -1.170 50.815 52.037 -0.088 0.000 0.642 86 A CB 0.893 19.596 19.000 -0.496 0.000 1.326 86 A HN 0.563 nan 8.150 nan 0.000 0.435 87 D N 0.228 120.552 120.400 -0.127 0.000 2.255 87 D HA 0.611 5.251 4.640 -0.000 0.000 0.249 87 D C -0.958 175.121 176.300 -0.368 0.000 1.078 87 D CA 0.240 54.160 54.000 -0.133 0.000 0.896 87 D CB 0.425 41.163 40.800 -0.104 0.000 1.194 87 D HN 0.370 nan 8.370 nan 0.000 0.429 88 Y N 0.017 120.053 120.300 -0.441 0.000 2.545 88 Y HA 0.519 5.069 4.550 -0.000 0.000 0.348 88 Y C -0.852 174.838 175.900 -0.349 0.000 1.002 88 Y CA -1.147 56.726 58.100 -0.378 0.000 1.039 88 Y CB 1.369 39.770 38.460 -0.098 0.000 1.271 88 Y HN 0.284 nan 8.280 nan 0.000 0.467 89 Y N 0.340 120.944 120.300 0.507 0.000 2.536 89 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 89 Y C 0.008 175.963 175.900 0.092 0.000 1.000 89 Y CA -1.982 56.266 58.100 0.247 0.000 1.051 89 Y CB 1.474 39.957 38.460 0.039 0.000 1.259 89 Y HN 0.792 nan 8.280 nan 0.000 0.468 90 c N -0.568 117.892 118.600 -0.232 0.000 2.562 90 c HA 0.934 5.504 4.570 -0.000 0.000 0.332 90 c C -0.137 173.630 174.090 -0.538 0.000 1.201 90 c CA -0.961 54.949 56.329 -0.699 0.000 1.803 90 c CB 1.345 42.985 42.510 -1.451 0.000 2.328 90 c HN 0.814 nan 8.230 nan 0.000 0.500 91 S N 1.011 116.396 115.700 -0.526 0.000 2.619 91 S HA 0.739 5.208 4.470 -0.000 0.000 0.280 91 S C -0.516 173.952 174.600 -0.220 0.000 1.150 91 S CA -0.136 57.651 58.200 -0.688 0.000 0.978 91 S CB 1.220 63.619 63.200 -1.334 0.000 1.041 91 S HN 1.595 nan 8.310 nan 0.000 0.485 92 S N 4.542 120.187 115.700 -0.092 0.000 2.475 92 S HA 0.572 5.042 4.470 -0.000 0.000 0.298 92 S C -0.759 173.925 174.600 0.139 0.000 1.119 92 S CA -0.640 57.587 58.200 0.046 0.000 1.085 92 S CB 0.860 64.042 63.200 -0.031 0.000 1.028 92 S HN 0.684 nan 8.310 nan 0.000 0.489 93 Y N 2.561 122.727 120.300 -0.224 0.000 2.442 93 Y HA 0.262 4.812 4.550 -0.000 0.000 0.330 93 Y C 0.944 176.346 175.900 -0.830 0.000 1.129 93 Y CA -0.538 57.023 58.100 -0.898 0.000 1.365 93 Y CB 0.522 38.326 38.460 -1.094 0.000 1.233 93 Y HN 1.024 nan 8.280 nan 0.000 0.529 94 E N 2.845 122.509 120.200 -0.894 0.000 3.522 94 E HA 0.382 4.732 4.350 -0.000 0.000 0.375 94 E C 0.011 175.817 176.600 -1.323 0.000 0.507 94 E CA 0.287 56.220 56.400 -0.778 0.000 1.936 94 E CB 0.566 30.062 29.700 -0.340 0.000 2.246 94 E HN 0.773 nan 8.360 nan 0.000 0.492 95 G N 0.559 108.898 108.800 -0.769 0.000 5.371 95 G HA2 0.022 3.982 3.960 -0.000 0.000 0.208 95 G HA3 0.022 3.982 3.960 -0.000 0.000 0.208 95 G C 0.018 174.794 174.900 -0.206 0.000 0.815 95 G CA 0.365 45.097 45.100 -0.614 0.000 0.735 95 G HN 0.265 nan 8.290 nan 0.000 0.284 96 S N 0.516 116.148 115.700 -0.112 0.000 2.554 96 S HA 0.256 4.726 4.470 -0.000 0.000 0.226 96 S C 0.188 174.811 174.600 0.039 0.000 0.980 96 S CA 0.168 58.356 58.200 -0.021 0.000 0.939 96 S CB 0.208 63.398 63.200 -0.018 0.000 0.832 96 S HN 0.287 nan 8.310 nan 0.000 0.486 97 D N 2.900 123.358 120.400 0.098 0.000 3.026 97 D HA -0.110 4.529 4.640 -0.000 0.000 0.248 97 D C -0.665 175.712 176.300 0.128 0.000 1.100 97 D CA 0.721 54.803 54.000 0.136 0.000 0.855 97 D CB -1.750 39.106 40.800 0.093 0.000 1.011 97 D HN 0.762 nan 8.370 nan 0.000 0.423 98 N N -0.268 118.501 118.700 0.114 0.000 2.416 98 N HA 0.734 5.474 4.740 -0.000 0.000 0.276 98 N C -1.446 174.145 175.510 0.136 0.000 1.261 98 N CA -0.469 52.655 53.050 0.124 0.000 0.790 98 N CB 1.965 40.474 38.487 0.038 0.000 1.554 98 N HN 0.014 nan 8.380 nan 0.000 0.481 99 F N -0.531 119.493 119.950 0.124 0.000 2.628 99 F HA 0.466 4.993 4.527 -0.000 0.000 0.309 99 F C -0.882 174.993 175.800 0.125 0.000 1.108 99 F CA -0.545 57.514 58.000 0.100 0.000 0.971 99 F CB 2.240 41.294 39.000 0.090 0.000 1.279 99 F HN 0.380 nan 8.300 nan 0.000 0.441 100 V N 1.043 121.104 119.914 0.246 0.000 2.638 100 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 100 V C -0.748 175.383 176.094 0.062 0.000 1.052 100 V CA -0.977 61.449 62.300 0.209 0.000 0.885 100 V CB 1.333 33.219 31.823 0.105 0.000 0.999 100 V HN 0.545 nan 8.190 nan 0.000 0.424 101 F N 1.773 121.670 119.950 -0.088 0.000 2.294 101 F HA 0.879 5.406 4.527 -0.000 0.000 0.319 101 F C 1.338 177.052 175.800 -0.143 0.000 1.107 101 F CA 0.188 58.083 58.000 -0.177 0.000 1.094 101 F CB 0.810 39.631 39.000 -0.299 0.000 1.508 101 F HN 0.769 nan 8.300 nan 0.000 0.506 102 G N -0.873 107.961 108.800 0.058 0.000 2.552 102 G HA2 0.403 4.363 3.960 -0.000 0.000 0.318 102 G HA3 0.403 4.363 3.960 -0.000 0.000 0.318 102 G C 0.343 175.303 174.900 0.100 0.000 1.240 102 G CA -0.428 44.696 45.100 0.040 0.000 1.002 102 G HN 0.528 nan 8.290 nan 0.000 0.493 103 T N -0.315 114.309 114.554 0.117 0.000 2.833 103 T HA 0.304 4.654 4.350 -0.000 0.000 0.269 103 T C 1.182 176.014 174.700 0.221 0.000 1.054 103 T CA 1.574 63.751 62.100 0.127 0.000 1.135 103 T CB -0.563 68.369 68.868 0.107 0.000 0.869 103 T HN 1.915 nan 8.240 nan 0.000 0.466 104 G N 0.116 109.136 108.800 0.367 0.000 2.674 104 G HA2 0.107 4.067 3.960 -0.000 0.000 0.686 104 G HA3 0.107 4.067 3.960 -0.000 0.000 0.686 104 G C -0.630 174.430 174.900 0.268 0.000 1.195 104 G CA -0.731 44.651 45.100 0.470 0.000 0.776 104 G HN 0.219 nan 8.290 nan 0.000 0.654 105 T N 2.395 117.068 114.554 0.198 0.000 3.187 105 T HA 0.393 4.743 4.350 -0.000 0.000 0.328 105 T C -0.080 174.698 174.700 0.131 0.000 0.951 105 T CA -0.800 61.391 62.100 0.150 0.000 1.049 105 T CB 0.958 69.908 68.868 0.137 0.000 1.015 105 T HN 0.653 nan 8.240 nan 0.000 0.461 106 K N 2.548 123.015 120.400 0.112 0.000 2.310 106 K HA 0.469 4.789 4.320 -0.000 0.000 0.290 106 K C -0.118 176.544 176.600 0.104 0.000 1.077 106 K CA -0.590 55.761 56.287 0.106 0.000 0.922 106 K CB 1.049 33.605 32.500 0.093 0.000 1.057 106 K HN 0.275 nan 8.250 nan 0.000 0.479 107 V N 3.075 123.069 119.914 0.133 0.000 2.607 107 V HA 0.131 4.251 4.120 -0.000 0.000 0.289 107 V C 0.182 176.343 176.094 0.112 0.000 1.053 107 V CA -0.238 62.128 62.300 0.110 0.000 0.996 107 V CB 1.573 33.477 31.823 0.135 0.000 0.995 107 V HN 0.738 nan 8.190 nan 0.000 0.476 108 T N 4.113 118.722 114.554 0.091 0.000 2.815 108 T HA 0.477 4.827 4.350 -0.000 0.000 0.289 108 T C -0.341 174.416 174.700 0.095 0.000 1.000 108 T CA -0.410 61.752 62.100 0.104 0.000 0.958 108 T CB 1.370 70.293 68.868 0.093 0.000 0.944 108 T HN 0.345 nan 8.240 nan 0.000 0.442 109 V N 4.485 124.468 119.914 0.115 0.000 2.649 109 V HA 0.373 4.493 4.120 -0.000 0.000 0.292 109 V C -0.123 176.039 176.094 0.113 0.000 1.055 109 V CA -0.872 61.484 62.300 0.093 0.000 1.023 109 V CB 0.949 32.818 31.823 0.078 0.000 0.992 109 V HN 0.580 nan 8.190 nan 0.000 0.480 110 L N 2.991 124.262 121.223 0.080 0.000 2.331 110 L HA 0.764 5.104 4.340 -0.000 0.000 0.275 110 L C 1.010 177.915 176.870 0.059 0.000 1.022 110 L CA 0.665 55.556 54.840 0.085 0.000 0.812 110 L CB 0.811 42.906 42.059 0.059 0.000 1.257 110 L HN 0.960 nan 8.230 nan 0.000 0.435 111 G N 2.047 110.892 108.800 0.074 0.000 2.176 111 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.252 111 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.252 111 G C 0.227 175.115 174.900 -0.020 0.000 1.024 111 G CA -0.011 45.112 45.100 0.039 0.000 0.755 111 G HN 0.603 nan 8.290 nan 0.000 0.507 112 Q N 0.855 120.606 119.800 -0.082 0.000 2.288 112 Q HA 0.423 4.763 4.340 -0.000 0.000 0.258 112 Q C -1.887 173.906 176.000 -0.346 0.000 0.957 112 Q CA -1.609 54.000 55.803 -0.324 0.000 0.919 112 Q CB 1.190 29.538 28.738 -0.649 0.000 1.185 112 Q HN 0.288 nan 8.270 nan 0.000 0.408 113 P HA -0.047 nan 4.420 nan 0.000 0.270 113 P C -1.170 176.114 177.300 -0.026 0.000 1.223 113 P CA -0.231 62.828 63.100 -0.069 0.000 0.785 113 P CB 0.464 32.139 31.700 -0.043 0.000 0.923 114 K N 0.428 120.905 120.400 0.127 0.000 2.285 114 K HA 0.649 4.969 4.320 -0.000 0.000 0.286 114 K C -0.384 176.344 176.600 0.214 0.000 1.072 114 K CA -0.777 55.670 56.287 0.267 0.000 0.913 114 K CB 0.699 33.311 32.500 0.186 0.000 1.067 114 K HN 0.346 nan 8.250 nan 0.000 0.479 115 A N 4.000 127.015 122.820 0.325 0.000 2.274 115 A HA 0.254 4.574 4.320 -0.000 0.000 0.309 115 A C -0.673 177.161 177.584 0.418 0.000 1.226 115 A CA -0.942 51.269 52.037 0.291 0.000 0.853 115 A CB 0.309 19.462 19.000 0.254 0.000 1.146 115 A HN 0.802 nan 8.150 nan 0.000 0.518 116 N N 3.099 121.977 118.700 0.297 0.000 2.472 116 N HA 0.408 5.148 4.740 -0.000 0.000 0.277 116 N C -2.586 173.077 175.510 0.255 0.000 1.081 116 N CA -1.154 52.089 53.050 0.322 0.000 0.973 116 N CB 1.404 39.995 38.487 0.173 0.000 1.105 116 N HN 0.453 nan 8.380 nan 0.000 0.470 117 P HA 0.100 nan 4.420 nan 0.000 0.279 117 P C -0.561 176.811 177.300 0.120 0.000 1.239 117 P CA -0.317 62.902 63.100 0.199 0.000 0.789 117 P CB 0.331 32.053 31.700 0.036 0.000 0.933 118 T N -0.551 114.080 114.554 0.127 0.000 2.737 118 T HA 0.268 4.618 4.350 -0.000 0.000 0.296 118 T C 0.391 175.138 174.700 0.079 0.000 0.922 118 T CA -0.635 61.518 62.100 0.088 0.000 1.079 118 T CB -0.368 68.550 68.868 0.084 0.000 0.892 118 T HN 0.158 nan 8.240 nan 0.000 0.514 119 V N 4.650 124.593 119.914 0.048 0.000 2.322 119 V HA 0.309 4.429 4.120 -0.000 0.000 0.258 119 V C 0.833 176.966 176.094 0.065 0.000 1.074 119 V CA -0.855 61.464 62.300 0.031 0.000 0.909 119 V CB -0.418 31.395 31.823 -0.017 0.000 1.090 119 V HN 1.069 nan 8.190 nan 0.000 0.486 120 T N 3.529 118.156 114.554 0.122 0.000 3.029 120 T HA 0.580 4.930 4.350 -0.000 0.000 0.346 120 T C -0.487 174.403 174.700 0.315 0.000 1.211 120 T CA -0.529 61.669 62.100 0.164 0.000 1.009 120 T CB 1.063 70.033 68.868 0.169 0.000 1.084 120 T HN 0.307 nan 8.240 nan 0.000 0.536 121 L N 3.146 124.486 121.223 0.195 0.000 2.418 121 L HA 0.717 5.057 4.340 -0.000 0.000 0.265 121 L C -1.355 175.673 176.870 0.263 0.000 1.143 121 L CA -0.841 54.170 54.840 0.285 0.000 0.809 121 L CB 0.029 42.190 42.059 0.170 0.000 1.124 121 L HN 0.550 nan 8.230 nan 0.000 0.456 122 F N 4.290 124.295 119.950 0.092 0.000 2.557 122 F HA 0.545 5.072 4.527 -0.000 0.000 0.316 122 F C -2.141 173.669 175.800 0.017 0.000 1.141 122 F CA -1.987 56.046 58.000 0.055 0.000 0.922 122 F CB 1.424 40.442 39.000 0.030 0.000 1.194 122 F HN 0.419 nan 8.300 nan 0.000 0.443 123 P HA 0.272 nan 4.420 nan 0.000 0.274 123 P C -2.726 174.526 177.300 -0.080 0.000 1.246 123 P CA -1.476 61.600 63.100 -0.040 0.000 0.795 123 P CB 0.451 32.284 31.700 0.222 0.000 1.006 124 P HA 0.097 nan 4.420 nan 0.000 0.272 124 P C 0.065 177.359 177.300 -0.010 0.000 1.240 124 P CA 0.052 63.016 63.100 -0.227 0.000 0.791 124 P CB 0.250 31.679 31.700 -0.452 0.000 0.978 125 S N -1.138 114.573 115.700 0.019 0.000 2.801 125 S HA 0.389 4.859 4.470 -0.000 0.000 0.312 125 S C 1.276 175.921 174.600 0.075 0.000 1.112 125 S CA -0.363 57.880 58.200 0.071 0.000 0.943 125 S CB 0.276 63.511 63.200 0.057 0.000 1.269 125 S HN 0.296 nan 8.310 nan 0.000 0.558 126 S N 1.582 117.323 115.700 0.069 0.000 2.392 126 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 126 S C 1.596 176.221 174.600 0.042 0.000 1.041 126 S CA 1.651 59.885 58.200 0.057 0.000 1.100 126 S CB -0.801 62.427 63.200 0.046 0.000 1.029 126 S HN 0.755 nan 8.310 nan 0.000 0.424 127 E N 0.795 121.012 120.200 0.029 0.000 2.347 127 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 127 E C 1.982 178.587 176.600 0.009 0.000 1.008 127 E CA 0.355 56.765 56.400 0.017 0.000 0.852 127 E CB -0.249 29.457 29.700 0.010 0.000 0.783 127 E HN 0.532 nan 8.360 nan 0.000 0.505 128 E N 0.009 120.214 120.200 0.009 0.000 2.051 128 E HA -0.019 4.331 4.350 -0.000 0.000 0.189 128 E C 1.954 178.556 176.600 0.003 0.000 0.979 128 E CA 0.427 56.821 56.400 -0.010 0.000 0.803 128 E CB 0.113 29.795 29.700 -0.030 0.000 0.761 128 E HN 0.223 nan 8.360 nan 0.000 0.451 129 L N 0.526 121.767 121.223 0.031 0.000 2.313 129 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 129 L C 2.465 179.360 176.870 0.042 0.000 1.119 129 L CA 0.466 55.339 54.840 0.054 0.000 0.809 129 L CB -0.082 42.039 42.059 0.104 0.000 0.933 129 L HN 0.055 nan 8.230 nan 0.000 0.449 130 Q N 0.095 119.915 119.800 0.033 0.000 2.050 130 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 130 Q C 2.428 178.438 176.000 0.017 0.000 0.980 130 Q CA 1.974 57.792 55.803 0.025 0.000 0.840 130 Q CB -0.178 28.572 28.738 0.021 0.000 0.898 130 Q HN 0.516 nan 8.270 nan 0.000 0.424 131 A N 0.240 123.066 122.820 0.010 0.000 1.883 131 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 131 A C 1.325 178.913 177.584 0.007 0.000 1.186 131 A CA 1.817 53.856 52.037 0.003 0.000 0.624 131 A CB -0.328 18.668 19.000 -0.007 0.000 0.822 131 A HN 0.675 nan 8.150 nan 0.000 0.444 132 N N -3.608 115.099 118.700 0.012 0.000 2.941 132 N HA -0.108 4.632 4.740 -0.000 0.000 0.166 132 N C -0.524 174.995 175.510 0.014 0.000 1.104 132 N CA 0.711 53.773 53.050 0.021 0.000 1.235 132 N CB -1.130 37.368 38.487 0.019 0.000 0.994 132 N HN 0.610 nan 8.380 nan 0.000 0.575 133 K N 0.484 120.881 120.400 -0.005 0.000 2.087 133 K HA 0.772 5.092 4.320 -0.000 0.000 0.255 133 K C -0.644 175.926 176.600 -0.049 0.000 0.988 133 K CA -0.280 55.990 56.287 -0.027 0.000 0.915 133 K CB 1.899 34.373 32.500 -0.044 0.000 1.043 133 K HN 0.114 nan 8.250 nan 0.000 0.457 134 A N 1.615 124.385 122.820 -0.084 0.000 2.466 134 A HA 0.358 4.678 4.320 -0.000 0.000 0.291 134 A C -1.014 176.433 177.584 -0.228 0.000 1.234 134 A CA -0.686 51.244 52.037 -0.178 0.000 0.752 134 A CB 0.866 19.770 19.000 -0.160 0.000 1.153 134 A HN 0.586 nan 8.150 nan 0.000 0.458 135 T N 3.482 117.891 114.554 -0.243 0.000 2.772 135 T HA 0.559 4.909 4.350 -0.000 0.000 0.288 135 T C -0.478 174.065 174.700 -0.262 0.000 0.994 135 T CA -0.131 61.836 62.100 -0.222 0.000 0.951 135 T CB 0.461 69.214 68.868 -0.190 0.000 0.933 135 T HN 0.389 nan 8.240 nan 0.000 0.447 136 L N 3.896 124.945 121.223 -0.289 0.000 2.317 136 L HA 0.810 5.150 4.340 -0.000 0.000 0.281 136 L C 0.060 176.931 176.870 0.001 0.000 1.024 136 L CA -0.969 53.750 54.840 -0.201 0.000 0.810 136 L CB 1.525 43.392 42.059 -0.320 0.000 1.240 136 L HN 0.500 nan 8.230 nan 0.000 0.427 137 V N -0.617 119.390 119.914 0.156 0.000 2.823 137 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 137 V C -1.007 175.305 176.094 0.363 0.000 1.072 137 V CA -0.753 61.701 62.300 0.256 0.000 0.937 137 V CB 1.744 33.562 31.823 -0.009 0.000 1.013 137 V HN 0.905 nan 8.190 nan 0.000 0.430 138 c N 6.097 124.901 118.600 0.340 0.000 2.271 138 c HA 0.706 5.276 4.570 -0.000 0.000 0.323 138 c C -0.192 173.940 174.090 0.070 0.000 1.245 138 c CA -0.540 55.859 56.329 0.117 0.000 1.548 138 c CB -0.177 42.164 42.510 -0.282 0.000 2.214 138 c HN 1.037 nan 8.230 nan 0.000 0.477 139 L N 7.986 129.277 121.223 0.113 0.000 2.270 139 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 139 L C -0.520 176.410 176.870 0.099 0.000 1.059 139 L CA 0.103 54.992 54.840 0.083 0.000 0.839 139 L CB 0.187 42.288 42.059 0.070 0.000 1.221 139 L HN 0.592 nan 8.230 nan 0.000 0.431 140 I N 4.241 124.861 120.570 0.084 0.000 2.371 140 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 140 I C 0.532 176.807 176.117 0.264 0.000 1.028 140 I CA 0.606 61.972 61.300 0.110 0.000 1.345 140 I CB 1.267 39.267 38.000 0.001 0.000 1.407 140 I HN 0.571 nan 8.210 nan 0.000 0.501 141 S N 2.931 118.792 115.700 0.268 0.000 2.685 141 S HA 0.477 4.947 4.470 -0.000 0.000 0.282 141 S C -1.085 173.661 174.600 0.242 0.000 1.159 141 S CA -0.580 57.748 58.200 0.213 0.000 0.833 141 S CB 0.955 64.216 63.200 0.102 0.000 1.151 141 S HN 0.680 nan 8.310 nan 0.000 0.485 142 D N 0.698 121.118 120.400 0.034 0.000 2.890 142 D HA -0.146 4.494 4.640 -0.000 0.000 0.226 142 D C -0.812 175.584 176.300 0.160 0.000 1.207 142 D CA 1.703 55.714 54.000 0.018 0.000 0.764 142 D CB -1.366 39.460 40.800 0.044 0.000 0.948 142 D HN 0.431 nan 8.370 nan 0.000 0.404 143 F N -0.824 119.191 119.950 0.109 0.000 2.588 143 F HA 0.768 5.295 4.527 -0.000 0.000 0.314 143 F C -0.922 175.112 175.800 0.390 0.000 1.069 143 F CA -1.524 56.578 58.000 0.170 0.000 0.931 143 F CB 1.620 40.509 39.000 -0.185 0.000 1.260 143 F HN -0.066 nan 8.300 nan 0.000 0.465 144 Y N 2.744 123.387 120.300 0.572 0.000 2.442 144 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 144 Y C -3.015 173.151 175.900 0.443 0.000 1.100 144 Y CA -2.466 55.916 58.100 0.470 0.000 1.034 144 Y CB 2.360 40.989 38.460 0.281 0.000 1.285 144 Y HN 0.500 nan 8.280 nan 0.000 0.440 145 P HA 0.177 nan 4.420 nan 0.000 0.280 145 P C 0.027 177.445 177.300 0.197 0.000 1.278 145 P CA 0.083 63.036 63.100 -0.246 0.000 0.787 145 P CB 0.716 32.232 31.700 -0.306 0.000 1.163 146 G N -1.087 107.604 108.800 -0.182 0.000 3.943 146 G HA2 0.441 4.401 3.960 -0.000 0.000 0.275 146 G HA3 0.441 4.401 3.960 -0.000 0.000 0.275 146 G C -0.068 174.804 174.900 -0.045 0.000 1.234 146 G CA -0.180 44.854 45.100 -0.109 0.000 1.522 146 G HN 0.626 nan 8.290 nan 0.000 0.636 147 A N 0.780 123.622 122.820 0.036 0.000 2.431 147 A HA 0.669 4.989 4.320 -0.000 0.000 0.318 147 A C -0.545 177.043 177.584 0.006 0.000 1.330 147 A CA -0.579 51.456 52.037 -0.003 0.000 0.804 147 A CB 0.890 19.886 19.000 -0.006 0.000 1.135 147 A HN 1.008 nan 8.150 nan 0.000 0.483 148 V N 0.291 120.110 119.914 -0.159 0.000 2.668 148 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 148 V C -0.200 175.776 176.094 -0.197 0.000 1.071 148 V CA -0.633 61.498 62.300 -0.282 0.000 0.894 148 V CB 0.950 32.316 31.823 -0.762 0.000 1.008 148 V HN 0.633 nan 8.190 nan 0.000 0.425 149 T N 2.765 117.230 114.554 -0.148 0.000 2.909 149 T HA 0.731 5.081 4.350 -0.000 0.000 0.286 149 T C -0.153 174.454 174.700 -0.155 0.000 1.002 149 T CA -0.625 61.405 62.100 -0.116 0.000 1.074 149 T CB 1.790 70.611 68.868 -0.078 0.000 0.984 149 T HN 0.859 nan 8.240 nan 0.000 0.495 150 V N 1.199 121.026 119.914 -0.144 0.000 2.419 150 V HA 0.707 4.827 4.120 -0.000 0.000 0.287 150 V C -0.020 175.973 176.094 -0.168 0.000 1.017 150 V CA -1.081 61.091 62.300 -0.214 0.000 0.844 150 V CB 0.821 32.484 31.823 -0.266 0.000 1.011 150 V HN 1.185 nan 8.190 nan 0.000 0.429 151 A N 4.153 126.880 122.820 -0.154 0.000 2.324 151 A HA 0.902 5.222 4.320 -0.000 0.000 0.330 151 A C -1.335 176.211 177.584 -0.063 0.000 1.165 151 A CA -0.497 51.511 52.037 -0.049 0.000 0.813 151 A CB 0.892 19.890 19.000 -0.004 0.000 1.197 151 A HN 0.759 nan 8.150 nan 0.000 0.484 152 W N 1.251 122.555 121.300 0.007 0.000 2.570 152 W HA 0.578 5.238 4.660 -0.000 0.000 0.337 152 W C 0.042 176.592 176.519 0.052 0.000 1.067 152 W CA -0.363 57.003 57.345 0.034 0.000 1.229 152 W CB 1.587 31.065 29.460 0.030 0.000 1.355 152 W HN 0.483 nan 8.180 nan 0.000 0.555 153 K N 1.938 122.541 120.400 0.340 0.000 2.323 153 K HA 0.580 4.900 4.320 -0.000 0.000 0.259 153 K C 0.494 177.206 176.600 0.186 0.000 0.947 153 K CA -0.565 55.843 56.287 0.201 0.000 0.819 153 K CB 2.110 34.678 32.500 0.113 0.000 1.109 153 K HN 0.579 nan 8.250 nan 0.000 0.429 154 A N 2.099 124.955 122.820 0.060 0.000 1.855 154 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 154 A C 1.181 178.335 177.584 -0.717 0.000 1.191 154 A CA 2.078 54.023 52.037 -0.155 0.000 0.613 154 A CB -0.081 18.864 19.000 -0.091 0.000 0.829 154 A HN 0.820 nan 8.150 nan 0.000 0.442 155 D N -5.792 114.385 120.400 -0.373 0.000 1.927 155 D HA 0.194 4.834 4.640 -0.000 0.000 0.390 155 D C 1.049 177.289 176.300 -0.100 0.000 1.045 155 D CA 1.190 55.020 54.000 -0.284 0.000 0.947 155 D CB 0.492 41.204 40.800 -0.147 0.000 1.818 155 D HN 0.407 nan 8.370 nan 0.000 0.543 156 G N -0.283 108.478 108.800 -0.066 0.000 4.251 156 G HA2 0.113 4.073 3.960 -0.000 0.000 0.147 156 G HA3 0.113 4.073 3.960 -0.000 0.000 0.147 156 G C 0.323 175.219 174.900 -0.007 0.000 1.014 156 G CA 0.216 45.304 45.100 -0.020 0.000 0.831 156 G HN 0.145 nan 8.290 nan 0.000 0.539 157 S N 1.723 117.416 115.700 -0.013 0.000 2.681 157 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 157 S C -2.396 172.212 174.600 0.014 0.000 1.209 157 S CA -0.878 57.325 58.200 0.004 0.000 0.988 157 S CB 2.007 65.211 63.200 0.006 0.000 1.006 157 S HN 0.220 nan 8.310 nan 0.000 0.558 158 P HA 0.384 nan 4.420 nan 0.000 0.281 158 P C -1.407 175.932 177.300 0.064 0.000 1.264 158 P CA -0.530 62.605 63.100 0.058 0.000 0.824 158 P CB 0.631 32.362 31.700 0.053 0.000 1.092 159 V N -0.222 119.753 119.914 0.102 0.000 2.409 159 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 159 V C 0.591 176.727 176.094 0.071 0.000 1.020 159 V CA -0.501 61.848 62.300 0.082 0.000 0.848 159 V CB 1.331 33.212 31.823 0.096 0.000 0.990 159 V HN 0.348 nan 8.190 nan 0.000 0.430 160 K N 2.204 122.626 120.400 0.036 0.000 2.374 160 K HA 0.655 4.975 4.320 -0.000 0.000 0.202 160 K C 0.405 176.999 176.600 -0.011 0.000 1.040 160 K CA 0.532 56.834 56.287 0.025 0.000 1.085 160 K CB 1.288 33.802 32.500 0.024 0.000 0.873 160 K HN 0.946 nan 8.250 nan 0.000 0.539 161 A N -0.640 122.160 122.820 -0.035 0.000 2.356 161 A HA 0.659 4.979 4.320 -0.000 0.000 0.323 161 A C 0.678 178.189 177.584 -0.121 0.000 1.119 161 A CA -0.247 51.754 52.037 -0.060 0.000 0.790 161 A CB 0.803 19.784 19.000 -0.033 0.000 1.273 161 A HN 0.303 nan 8.150 nan 0.000 0.452 162 G N -0.688 108.033 108.800 -0.132 0.000 2.160 162 G HA2 0.055 4.015 3.960 -0.000 0.000 0.251 162 G HA3 0.055 4.015 3.960 -0.000 0.000 0.251 162 G C 0.228 174.948 174.900 -0.300 0.000 1.008 162 G CA 0.644 45.641 45.100 -0.171 0.000 0.724 162 G HN 2.121 nan 8.290 nan 0.000 0.514 163 V N -1.368 118.354 119.914 -0.320 0.000 3.019 163 V HA 0.981 5.101 4.120 -0.000 0.000 0.317 163 V C -1.042 174.800 176.094 -0.419 0.000 1.094 163 V CA -0.825 61.219 62.300 -0.427 0.000 1.000 163 V CB 2.110 33.758 31.823 -0.291 0.000 1.060 163 V HN 0.232 nan 8.190 nan 0.000 0.443 164 E N 1.915 121.822 120.200 -0.489 0.000 2.366 164 E HA 0.542 4.892 4.350 -0.000 0.000 0.278 164 E C -1.335 175.237 176.600 -0.047 0.000 0.923 164 E CA -0.468 55.749 56.400 -0.305 0.000 0.761 164 E CB 2.292 31.732 29.700 -0.433 0.000 1.231 164 E HN 0.823 nan 8.360 nan 0.000 0.443 165 T N 0.633 115.196 114.554 0.016 0.000 2.863 165 T HA 0.599 4.949 4.350 -0.000 0.000 0.285 165 T C -0.408 174.325 174.700 0.055 0.000 1.009 165 T CA -0.671 61.465 62.100 0.059 0.000 0.989 165 T CB 1.583 70.472 68.868 0.034 0.000 1.004 165 T HN 0.180 nan 8.240 nan 0.000 0.455 166 T N 3.628 118.225 114.554 0.072 0.000 2.833 166 T HA 0.462 4.812 4.350 -0.000 0.000 0.297 166 T C -0.313 174.431 174.700 0.073 0.000 1.015 166 T CA -0.819 61.324 62.100 0.072 0.000 0.963 166 T CB 0.696 69.616 68.868 0.088 0.000 0.955 166 T HN 0.318 nan 8.240 nan 0.000 0.449 167 K N 3.095 123.530 120.400 0.058 0.000 2.118 167 K HA 0.535 4.855 4.320 -0.000 0.000 0.254 167 K C -2.501 174.146 176.600 0.079 0.000 0.961 167 K CA -2.224 54.100 56.287 0.061 0.000 0.876 167 K CB 0.237 32.748 32.500 0.019 0.000 1.077 167 K HN 0.177 nan 8.250 nan 0.000 0.440 168 P HA -0.115 nan 4.420 nan 0.000 0.227 168 P C -0.608 176.772 177.300 0.134 0.000 1.036 168 P CA 0.375 63.567 63.100 0.153 0.000 1.080 168 P CB -0.047 31.708 31.700 0.091 0.000 1.046 169 S N 3.316 119.098 115.700 0.136 0.000 2.573 169 S HA 0.073 4.542 4.470 -0.000 0.000 0.277 169 S C 0.315 175.030 174.600 0.191 0.000 1.346 169 S CA -0.507 57.770 58.200 0.128 0.000 1.034 169 S CB 0.199 63.435 63.200 0.060 0.000 0.879 169 S HN 0.188 nan 8.310 nan 0.000 0.528 170 K N 3.712 124.193 120.400 0.136 0.000 2.285 170 K HA 0.151 4.471 4.320 -0.000 0.000 0.286 170 K C 0.608 177.113 176.600 -0.158 0.000 1.072 170 K CA -0.389 55.868 56.287 -0.049 0.000 0.913 170 K CB 0.997 33.514 32.500 0.027 0.000 1.067 170 K HN 0.619 nan 8.250 nan 0.000 0.479 171 Q N 1.180 120.803 119.800 -0.294 0.000 1.433 171 Q HA 0.027 4.367 4.340 -0.000 0.000 0.807 171 Q C -0.078 175.804 176.000 -0.197 0.000 0.911 171 Q CA 1.084 56.754 55.803 -0.223 0.000 0.819 171 Q CB 0.350 28.936 28.738 -0.254 0.000 2.362 171 Q HN 0.615 nan 8.270 nan 0.000 0.212 172 S N 0.571 116.150 115.700 -0.202 0.000 2.589 172 S HA 0.240 4.710 4.470 -0.000 0.000 0.210 172 S C -1.801 172.692 174.600 -0.177 0.000 0.803 172 S CA -0.531 57.555 58.200 -0.190 0.000 1.061 172 S CB -0.101 63.013 63.200 -0.144 0.000 1.637 172 S HN 0.607 nan 8.310 nan 0.000 0.462 173 N N -0.195 118.385 118.700 -0.201 0.000 5.360 173 N HA -0.017 4.723 4.740 -0.000 0.000 0.154 173 N C -1.276 174.095 175.510 -0.233 0.000 1.009 173 N CA -0.559 52.388 53.050 -0.172 0.000 1.167 173 N CB 0.028 38.433 38.487 -0.136 0.000 1.517 173 N HN 0.053 nan 8.380 nan 0.000 0.911 174 N N 0.579 119.160 118.700 -0.199 0.000 3.085 174 N HA 0.063 4.803 4.740 -0.000 0.000 0.313 174 N C -1.026 174.307 175.510 -0.296 0.000 1.277 174 N CA 0.365 53.265 53.050 -0.250 0.000 1.150 174 N CB -0.000 38.447 38.487 -0.066 0.000 1.437 174 N HN 0.370 nan 8.380 nan 0.000 0.558 175 K N 0.480 120.628 120.400 -0.420 0.000 2.281 175 K HA 0.390 4.710 4.320 -0.000 0.000 0.242 175 K C -1.145 175.033 176.600 -0.703 0.000 0.971 175 K CA -0.650 55.425 56.287 -0.352 0.000 0.834 175 K CB 1.290 33.684 32.500 -0.175 0.000 1.181 175 K HN 0.035 nan 8.250 nan 0.000 0.435 176 Y N -0.221 119.735 120.300 -0.573 0.000 2.587 176 Y HA 0.682 5.231 4.550 -0.000 0.000 0.337 176 Y C -0.284 175.044 175.900 -0.953 0.000 1.065 176 Y CA -1.270 56.373 58.100 -0.762 0.000 1.126 176 Y CB 1.944 39.949 38.460 -0.759 0.000 1.279 176 Y HN 0.554 nan 8.280 nan 0.000 0.489 177 A N 0.950 123.587 122.820 -0.306 0.000 2.332 177 A HA 0.864 5.184 4.320 -0.000 0.000 0.300 177 A C -1.237 176.421 177.584 0.124 0.000 1.153 177 A CA -0.526 51.469 52.037 -0.070 0.000 0.764 177 A CB 0.316 19.292 19.000 -0.040 0.000 1.174 177 A HN 0.849 nan 8.150 nan 0.000 0.467 178 A N 2.095 125.098 122.820 0.305 0.000 2.343 178 A HA 0.815 5.134 4.320 -0.000 0.000 0.316 178 A C 0.001 177.667 177.584 0.138 0.000 1.104 178 A CA -0.394 51.789 52.037 0.243 0.000 0.768 178 A CB 1.121 20.301 19.000 0.301 0.000 1.213 178 A HN 0.911 nan 8.150 nan 0.000 0.456 179 S N 0.508 116.267 115.700 0.099 0.000 2.681 179 S HA 0.855 5.325 4.470 -0.000 0.000 0.299 179 S C -0.071 174.597 174.600 0.113 0.000 1.113 179 S CA -0.600 57.654 58.200 0.089 0.000 1.013 179 S CB 1.675 64.925 63.200 0.083 0.000 1.076 179 S HN 0.724 nan 8.310 nan 0.000 0.534 180 S N 0.737 116.542 115.700 0.175 0.000 2.536 180 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 180 S C -1.919 173.048 174.600 0.612 0.000 1.134 180 S CA -0.737 57.656 58.200 0.322 0.000 0.897 180 S CB 1.159 64.429 63.200 0.117 0.000 1.094 180 S HN 0.701 nan 8.310 nan 0.000 0.473 181 Y N 1.599 122.137 120.300 0.397 0.000 2.470 181 Y HA 0.800 5.350 4.550 -0.000 0.000 0.341 181 Y C -1.996 173.750 175.900 -0.256 0.000 1.021 181 Y CA -1.068 57.091 58.100 0.099 0.000 1.025 181 Y CB 0.801 39.256 38.460 -0.008 0.000 1.266 181 Y HN 0.569 nan 8.280 nan 0.000 0.448 182 L N 3.979 124.903 121.223 -0.500 0.000 2.346 182 L HA 0.760 5.100 4.340 -0.000 0.000 0.276 182 L C -0.862 175.803 176.870 -0.342 0.000 1.006 182 L CA -0.677 53.721 54.840 -0.735 0.000 0.817 182 L CB 2.142 43.395 42.059 -1.342 0.000 1.272 182 L HN 0.902 nan 8.230 nan 0.000 0.421 183 S N 4.477 120.025 115.700 -0.253 0.000 2.677 183 S HA 0.752 5.221 4.470 -0.000 0.000 0.283 183 S C -1.112 173.405 174.600 -0.138 0.000 1.159 183 S CA -0.551 57.572 58.200 -0.128 0.000 1.001 183 S CB 1.741 64.969 63.200 0.048 0.000 1.032 183 S HN 0.404 nan 8.310 nan 0.000 0.487 184 L N 0.260 121.405 121.223 -0.131 0.000 2.503 184 L HA 0.853 5.193 4.340 -0.000 0.000 0.248 184 L C 0.136 176.995 176.870 -0.018 0.000 1.126 184 L CA -1.022 53.785 54.840 -0.056 0.000 0.929 184 L CB 0.129 42.162 42.059 -0.043 0.000 1.544 184 L HN 0.555 nan 8.230 nan 0.000 0.404 185 T N -4.184 110.397 114.554 0.044 0.000 2.912 185 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 185 T C -2.179 172.605 174.700 0.139 0.000 0.989 185 T CA -1.810 60.328 62.100 0.065 0.000 0.995 185 T CB 1.552 70.454 68.868 0.057 0.000 1.077 185 T HN 0.513 nan 8.240 nan 0.000 0.531 186 P HA -0.128 nan 4.420 nan 0.000 0.216 186 P C 1.102 178.520 177.300 0.198 0.000 1.153 186 P CA 1.030 64.270 63.100 0.234 0.000 0.858 186 P CB -0.044 31.755 31.700 0.165 0.000 0.789 187 E N -0.375 119.898 120.200 0.121 0.000 2.301 187 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 187 E C 0.946 177.595 176.600 0.082 0.000 1.171 187 E CA 0.408 56.852 56.400 0.074 0.000 1.142 187 E CB -0.444 29.283 29.700 0.045 0.000 1.218 187 E HN 0.389 nan 8.360 nan 0.000 0.448 188 Q N -1.143 118.753 119.800 0.159 0.000 2.497 188 Q HA 0.098 4.437 4.340 -0.000 0.000 0.201 188 Q C 1.457 177.717 176.000 0.433 0.000 0.724 188 Q CA -0.240 55.703 55.803 0.234 0.000 0.923 188 Q CB -0.228 28.662 28.738 0.252 0.000 1.302 188 Q HN 0.402 nan 8.270 nan 0.000 0.484 189 W N 2.608 124.028 121.300 0.200 0.000 2.311 189 W HA -0.304 4.356 4.660 -0.000 0.000 0.326 189 W C 1.401 178.030 176.519 0.183 0.000 1.239 189 W CA 1.649 59.140 57.345 0.244 0.000 1.258 189 W CB 0.150 29.686 29.460 0.125 0.000 1.165 189 W HN 0.022 nan 8.180 nan 0.000 0.466 190 K N 0.843 121.266 120.400 0.037 0.000 2.044 190 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 190 K C 1.990 178.474 176.600 -0.194 0.000 1.049 190 K CA 2.258 58.426 56.287 -0.197 0.000 0.927 190 K CB -1.072 31.364 32.500 -0.107 0.000 0.713 190 K HN 0.199 nan 8.250 nan 0.000 0.443 191 S N 0.857 116.432 115.700 -0.208 0.000 2.894 191 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 191 S C -0.179 174.013 174.600 -0.681 0.000 0.971 191 S CA -0.053 57.915 58.200 -0.386 0.000 1.005 191 S CB -0.717 62.260 63.200 -0.372 0.000 0.799 191 S HN 0.140 nan 8.310 nan 0.000 0.527 192 H N 0.276 119.303 119.070 -0.072 0.000 2.771 192 H HA 0.406 4.962 4.556 -0.000 0.000 0.361 192 H C 0.613 175.857 175.328 -0.140 0.000 1.108 192 H CA -0.921 55.050 56.048 -0.128 0.000 1.201 192 H CB 1.387 31.015 29.762 -0.225 0.000 1.681 192 H HN 0.001 nan 8.280 nan 0.000 0.534 193 R N 1.253 121.762 120.500 0.015 0.000 2.120 193 R HA 0.013 4.353 4.340 -0.000 0.000 0.234 193 R C -0.172 176.126 176.300 -0.003 0.000 1.123 193 R CA 0.760 56.847 56.100 -0.020 0.000 0.975 193 R CB 0.202 30.495 30.300 -0.011 0.000 0.866 193 R HN 0.531 nan 8.270 nan 0.000 0.446 194 S N -3.000 112.718 115.700 0.029 0.000 2.611 194 S HA 0.514 4.984 4.470 -0.000 0.000 0.268 194 S C -2.035 172.631 174.600 0.110 0.000 1.156 194 S CA -0.584 57.680 58.200 0.108 0.000 0.817 194 S CB 0.957 64.206 63.200 0.081 0.000 1.122 194 S HN 0.119 nan 8.310 nan 0.000 0.466 195 Y N 0.903 121.351 120.300 0.248 0.000 2.581 195 Y HA 0.643 5.193 4.550 -0.000 0.000 0.345 195 Y C -0.085 175.954 175.900 0.231 0.000 1.036 195 Y CA -0.429 57.799 58.100 0.215 0.000 1.042 195 Y CB 2.219 40.825 38.460 0.244 0.000 1.289 195 Y HN 0.701 nan 8.280 nan 0.000 0.471 196 S N 0.292 116.266 115.700 0.456 0.000 2.548 196 S HA 0.635 5.105 4.470 -0.000 0.000 0.286 196 S C -1.332 173.463 174.600 0.325 0.000 1.098 196 S CA -0.827 57.564 58.200 0.318 0.000 0.930 196 S CB 1.445 64.753 63.200 0.181 0.000 1.070 196 S HN 0.785 nan 8.310 nan 0.000 0.480 197 c N 1.856 120.504 118.600 0.080 0.000 2.376 197 c HA 0.741 5.311 4.570 -0.000 0.000 0.335 197 c C -0.532 173.427 174.090 -0.218 0.000 1.229 197 c CA 0.017 56.167 56.329 -0.298 0.000 1.867 197 c CB 0.784 43.016 42.510 -0.463 0.000 2.319 197 c HN 0.988 nan 8.230 nan 0.000 0.515 198 Q N 3.631 123.245 119.800 -0.310 0.000 2.285 198 Q HA 0.647 4.987 4.340 -0.000 0.000 0.269 198 Q C -1.796 174.072 176.000 -0.220 0.000 1.030 198 Q CA -0.400 55.292 55.803 -0.185 0.000 0.788 198 Q CB 2.062 30.738 28.738 -0.103 0.000 1.266 198 Q HN 0.664 nan 8.270 nan 0.000 0.438 199 V N 3.058 122.871 119.914 -0.168 0.000 2.448 199 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 199 V C -0.497 175.528 176.094 -0.115 0.000 1.025 199 V CA -0.473 61.721 62.300 -0.176 0.000 0.859 199 V CB 1.970 33.676 31.823 -0.195 0.000 0.988 199 V HN 0.839 nan 8.190 nan 0.000 0.431 200 T N 3.346 117.833 114.554 -0.111 0.000 2.771 200 T HA 0.569 4.919 4.350 -0.000 0.000 0.281 200 T C -0.822 173.857 174.700 -0.034 0.000 0.982 200 T CA -0.417 61.647 62.100 -0.061 0.000 0.978 200 T CB 0.953 69.789 68.868 -0.052 0.000 0.930 200 T HN 0.705 nan 8.240 nan 0.000 0.447 201 H N 2.344 121.332 119.070 -0.137 0.000 3.240 201 H HA 0.336 4.892 4.556 -0.000 0.000 0.326 201 H C 0.280 175.562 175.328 -0.076 0.000 1.015 201 H CA -0.257 55.703 56.048 -0.148 0.000 1.504 201 H CB 0.170 29.824 29.762 -0.180 0.000 1.754 201 H HN 0.726 nan 8.280 nan 0.000 0.505 202 E N 2.413 122.512 120.200 -0.168 0.000 3.043 202 E HA -0.188 4.161 4.350 -0.000 0.000 0.368 202 E C 0.701 177.245 176.600 -0.093 0.000 1.459 202 E CA 1.707 57.996 56.400 -0.185 0.000 1.337 202 E CB -1.436 28.093 29.700 -0.286 0.000 1.696 202 E HN 0.742 nan 8.360 nan 0.000 0.520 203 G N 0.384 109.134 108.800 -0.083 0.000 4.098 203 G HA2 0.468 4.428 3.960 -0.000 0.000 0.300 203 G HA3 0.468 4.428 3.960 -0.000 0.000 0.300 203 G C -0.585 174.291 174.900 -0.039 0.000 1.187 203 G CA 0.583 45.654 45.100 -0.049 0.000 0.964 203 G HN 0.125 nan 8.290 nan 0.000 0.559 204 S N -0.139 115.537 115.700 -0.040 0.000 2.547 204 S HA 0.676 5.146 4.470 -0.000 0.000 0.281 204 S C -0.455 174.135 174.600 -0.017 0.000 1.118 204 S CA -0.591 57.594 58.200 -0.024 0.000 0.947 204 S CB 2.108 65.295 63.200 -0.022 0.000 1.053 204 S HN 0.184 nan 8.310 nan 0.000 0.482 205 T N 1.282 115.826 114.554 -0.017 0.000 2.855 205 T HA 0.677 5.027 4.350 -0.000 0.000 0.281 205 T C -0.692 173.996 174.700 -0.020 0.000 1.007 205 T CA -0.719 61.367 62.100 -0.024 0.000 1.009 205 T CB 1.371 70.224 68.868 -0.025 0.000 0.983 205 T HN 0.381 nan 8.240 nan 0.000 0.455 206 V N 2.496 122.391 119.914 -0.032 0.000 2.447 206 V HA 0.357 4.477 4.120 -0.000 0.000 0.292 206 V C -0.015 176.053 176.094 -0.043 0.000 1.021 206 V CA -0.880 61.403 62.300 -0.028 0.000 0.850 206 V CB 1.522 33.331 31.823 -0.023 0.000 1.005 206 V HN 0.826 nan 8.190 nan 0.000 0.426 207 E N 2.779 122.965 120.200 -0.024 0.000 2.314 207 E HA 0.662 5.011 4.350 -0.000 0.000 0.262 207 E C -0.692 175.905 176.600 -0.006 0.000 1.093 207 E CA -0.564 55.825 56.400 -0.018 0.000 0.908 207 E CB 2.123 31.825 29.700 0.003 0.000 1.091 207 E HN 0.479 nan 8.360 nan 0.000 0.425 208 K N -0.449 119.956 120.400 0.008 0.000 2.556 208 K HA 0.428 4.748 4.320 -0.000 0.000 0.274 208 K C -1.578 175.070 176.600 0.080 0.000 0.966 208 K CA -0.470 55.838 56.287 0.035 0.000 0.865 208 K CB 1.983 34.498 32.500 0.025 0.000 1.444 208 K HN 0.515 nan 8.250 nan 0.000 0.433 209 T N -0.983 113.631 114.554 0.100 0.000 2.900 209 T HA 0.666 5.016 4.350 -0.000 0.000 0.303 209 T C -1.099 173.705 174.700 0.174 0.000 1.142 209 T CA -0.985 61.204 62.100 0.148 0.000 1.007 209 T CB 1.406 70.342 68.868 0.114 0.000 1.156 209 T HN 0.464 nan 8.240 nan 0.000 0.490 210 V N -1.245 118.822 119.914 0.254 0.000 2.524 210 V HA 0.923 5.043 4.120 -0.000 0.000 0.297 210 V C -0.003 176.280 176.094 0.314 0.000 1.035 210 V CA -1.260 61.216 62.300 0.295 0.000 0.867 210 V CB 0.753 32.800 31.823 0.374 0.000 1.004 210 V HN 1.359 nan 8.190 nan 0.000 0.426 211 A N 5.515 128.441 122.820 0.176 0.000 2.388 211 A HA 0.746 5.066 4.320 -0.000 0.000 0.257 211 A C -1.668 175.923 177.584 0.011 0.000 1.095 211 A CA -1.520 50.554 52.037 0.061 0.000 0.791 211 A CB 0.200 19.212 19.000 0.019 0.000 1.029 211 A HN 0.813 nan 8.150 nan 0.000 0.489 212 P HA 0.000 nan 4.420 nan 0.000 0.299 212 P C 0.150 177.339 177.300 -0.185 0.000 1.515 212 P CA 0.616 63.391 63.100 -0.540 0.000 0.770 212 P CB -0.904 30.162 31.700 -1.058 0.000 1.614 213 T N -1.737 112.791 114.554 -0.043 0.000 3.162 213 T HA 0.092 4.442 4.350 -0.000 0.000 0.264 213 T C 0.337 175.067 174.700 0.050 0.000 0.959 213 T CA -0.432 61.667 62.100 -0.001 0.000 1.118 213 T CB -0.304 68.572 68.868 0.014 0.000 0.979 213 T HN 0.013 nan 8.240 nan 0.000 0.679 214 E N 1.807 122.036 120.200 0.048 0.000 1.856 214 E HA 0.122 4.472 4.350 -0.000 0.000 0.263 214 E C 0.960 177.600 176.600 0.068 0.000 1.137 214 E CA -0.292 56.167 56.400 0.098 0.000 1.007 214 E CB 0.304 30.074 29.700 0.117 0.000 1.117 214 E HN 0.749 nan 8.360 nan 0.000 0.438 215 C N 1.893 121.230 119.300 0.060 0.000 2.403 215 C HA -0.096 4.364 4.460 -0.000 0.000 0.279 215 C C 1.091 176.109 174.990 0.048 0.000 1.269 215 C CA 0.922 59.966 59.018 0.043 0.000 1.774 215 C CB -0.123 27.638 27.740 0.034 0.000 1.993 215 C HN 0.487 nan 8.230 nan 0.000 0.496 216 S N 0.000 115.740 115.700 0.067 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.242 58.200 0.070 0.000 1.107 216 S CB 0.000 63.235 63.200 0.058 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517