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 3dpr_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLPVFITPGS GQFLTTDDFQ SPCALPWYHP TKEISIPGEV KNLVEICQVD DATA SEQUENCE SLVPINNTDT YINSENMYSV VLQSSINAPD KIFSIRTDVA SQPLATTLIG DATA SEQUENCE EISSYFTHWT GSLRFSFMFC GTANTTVKLL LAYTPPGIAE PTTRKDAMLG DATA SEQUENCE THVIWDVGLQ STISMVVPWI SASHYRNTSP GRSTSGYITC WYQTRLVIPP DATA SEQUENCE QTPPTARLLC FVSGCKDFCL RMARDTNLHL QSGAIAQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 L N 3.898 125.126 121.223 0.009 0.000 2.638 2 L HA 0.270 4.610 4.340 -0.000 0.000 0.273 2 L C -1.485 175.397 176.870 0.020 0.000 1.147 2 L CA -1.298 53.550 54.840 0.013 0.000 0.941 2 L CB 0.510 42.576 42.059 0.011 0.000 1.251 2 L HN 0.226 nan 8.230 nan 0.000 0.479 3 P HA -0.072 nan 4.420 nan 0.000 0.251 3 P C -0.476 176.860 177.300 0.059 0.000 1.154 3 P CA 0.315 63.440 63.100 0.041 0.000 0.805 3 P CB 0.124 31.847 31.700 0.037 0.000 0.759 4 V N 1.713 121.669 119.914 0.071 0.000 3.181 4 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 4 V C -1.060 175.137 176.094 0.171 0.000 1.173 4 V CA -1.067 61.291 62.300 0.096 0.000 1.052 4 V CB 2.442 34.294 31.823 0.050 0.000 1.123 4 V HN 0.232 nan 8.190 nan 0.000 0.454 5 F N 0.844 120.786 119.950 -0.013 0.000 2.605 5 F HA 0.753 5.279 4.527 -0.000 0.000 0.320 5 F C -0.992 174.800 175.800 -0.014 0.000 1.159 5 F CA -0.672 57.321 58.000 -0.011 0.000 0.999 5 F CB 1.507 40.502 39.000 -0.008 0.000 1.258 5 F HN 0.539 nan 8.300 nan 0.000 0.464 6 I N 4.018 124.311 120.570 -0.462 0.000 2.519 6 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 6 I C 0.181 176.191 176.117 -0.178 0.000 1.047 6 I CA 0.156 61.300 61.300 -0.260 0.000 1.381 6 I CB 1.499 39.339 38.000 -0.267 0.000 1.417 6 I HN 0.525 nan 8.210 nan 0.000 0.540 7 T N 6.799 121.336 114.554 -0.028 0.000 2.779 7 T HA 0.369 4.719 4.350 -0.000 0.000 0.280 7 T C -2.479 172.235 174.700 0.023 0.000 0.987 7 T CA -1.376 60.757 62.100 0.056 0.000 0.966 7 T CB 1.145 70.057 68.868 0.074 0.000 0.933 7 T HN 0.282 nan 8.240 nan 0.000 0.442 8 P HA 0.050 nan 4.420 nan 0.000 0.255 8 P C 1.085 178.404 177.300 0.031 0.000 1.141 8 P CA 1.365 64.483 63.100 0.031 0.000 0.767 8 P CB -0.123 31.605 31.700 0.047 0.000 0.726 9 G N 2.054 110.868 108.800 0.023 0.000 2.491 9 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.203 9 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.203 9 G C 0.482 175.400 174.900 0.029 0.000 1.052 9 G CA 0.035 45.154 45.100 0.031 0.000 0.675 9 G HN 0.596 nan 8.290 nan 0.000 0.504 10 S N 0.837 116.544 115.700 0.012 0.000 2.516 10 S HA 0.302 4.772 4.470 -0.000 0.000 0.285 10 S C 1.862 176.467 174.600 0.008 0.000 1.312 10 S CA 2.023 60.218 58.200 -0.007 0.000 1.026 10 S CB 0.073 63.253 63.200 -0.033 0.000 0.801 10 S HN 2.334 nan 8.310 nan 0.000 0.504 11 G N 0.805 109.608 108.800 0.006 0.000 2.186 11 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.266 11 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.266 11 G C -0.034 174.907 174.900 0.068 0.000 0.982 11 G CA 0.955 46.071 45.100 0.026 0.000 0.670 11 G HN 0.980 nan 8.290 nan 0.000 0.533 12 Q N -0.784 119.068 119.800 0.088 0.000 2.256 12 Q HA 0.705 5.045 4.340 -0.000 0.000 0.257 12 Q C -0.379 175.733 176.000 0.186 0.000 0.936 12 Q CA -1.296 54.576 55.803 0.116 0.000 0.903 12 Q CB 1.591 30.372 28.738 0.072 0.000 1.263 12 Q HN 0.441 nan 8.270 nan 0.000 0.440 13 F N 3.958 123.937 119.950 0.049 0.000 2.410 13 F HA 0.496 5.023 4.527 -0.000 0.000 0.348 13 F C -1.544 174.282 175.800 0.044 0.000 1.106 13 F CA -1.229 56.804 58.000 0.055 0.000 1.163 13 F CB 1.143 40.165 39.000 0.036 0.000 1.129 13 F HN 0.593 nan 8.300 nan 0.000 0.516 14 L N 6.945 127.655 121.223 -0.855 0.000 2.406 14 L HA 0.280 4.620 4.340 -0.000 0.000 0.270 14 L C 0.947 177.277 176.870 -0.901 0.000 0.982 14 L CA -0.173 54.234 54.840 -0.722 0.000 0.843 14 L CB 1.088 42.964 42.059 -0.306 0.000 1.225 14 L HN 0.828 nan 8.230 nan 0.000 0.412 15 T N -0.917 113.135 114.554 -0.838 0.000 2.969 15 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 15 T C 0.911 175.460 174.700 -0.251 0.000 1.127 15 T CA 1.620 63.438 62.100 -0.469 0.000 1.102 15 T CB -0.773 67.980 68.868 -0.192 0.000 0.855 15 T HN 0.742 nan 8.240 nan 0.000 0.536 16 T N -0.905 113.491 114.554 -0.264 0.000 3.200 16 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 16 T C 0.073 174.637 174.700 -0.227 0.000 1.009 16 T CA -0.375 61.614 62.100 -0.185 0.000 0.907 16 T CB -0.078 68.710 68.868 -0.132 0.000 1.120 16 T HN 0.549 nan 8.240 nan 0.000 0.534 17 D N 1.049 121.267 120.400 -0.304 0.000 2.346 17 D HA 0.330 4.970 4.640 -0.000 0.000 0.249 17 D C -0.313 175.697 176.300 -0.483 0.000 1.308 17 D CA -0.190 53.530 54.000 -0.465 0.000 0.987 17 D CB 0.232 40.708 40.800 -0.540 0.000 1.114 17 D HN 0.154 nan 8.370 nan 0.000 0.529 18 D N -1.290 118.622 120.400 -0.814 0.000 2.752 18 D HA 0.225 4.865 4.640 -0.000 0.000 0.242 18 D C -1.873 174.139 176.300 -0.480 0.000 1.295 18 D CA -0.429 53.278 54.000 -0.488 0.000 0.846 18 D CB -0.361 40.274 40.800 -0.275 0.000 1.454 18 D HN 0.174 nan 8.370 nan 0.000 0.535 19 F N 0.274 120.231 119.950 0.012 0.000 2.611 19 F HA 0.508 5.035 4.527 -0.000 0.000 0.324 19 F C 0.938 176.746 175.800 0.013 0.000 1.061 19 F CA -0.885 57.123 58.000 0.013 0.000 0.954 19 F CB 1.053 40.065 39.000 0.019 0.000 1.301 19 F HN -0.009 nan 8.300 nan 0.000 0.482 20 Q N 0.458 120.399 119.800 0.234 0.000 2.317 20 Q HA 0.682 5.022 4.340 -0.000 0.000 0.229 20 Q C -0.967 175.097 176.000 0.108 0.000 0.984 20 Q CA -0.575 55.300 55.803 0.120 0.000 0.911 20 Q CB 1.421 30.204 28.738 0.075 0.000 1.217 20 Q HN 0.683 nan 8.270 nan 0.000 0.501 21 S N -0.309 115.427 115.700 0.060 0.000 2.563 21 S HA 0.441 4.911 4.470 -0.000 0.000 0.279 21 S C -2.629 171.977 174.600 0.009 0.000 1.155 21 S CA -1.314 56.911 58.200 0.042 0.000 0.928 21 S CB 0.750 63.983 63.200 0.055 0.000 1.107 21 S HN 0.520 nan 8.310 nan 0.000 0.462 22 P HA 0.284 nan 4.420 nan 0.000 0.269 22 P C -0.285 176.995 177.300 -0.034 0.000 1.215 22 P CA -0.338 62.745 63.100 -0.029 0.000 0.780 22 P CB 0.252 31.932 31.700 -0.034 0.000 0.898 23 C N 1.182 120.449 119.300 -0.055 0.000 2.463 23 C HA 0.538 4.998 4.460 -0.000 0.000 0.380 23 C C 1.809 176.762 174.990 -0.060 0.000 1.264 23 C CA 0.235 59.220 59.018 -0.054 0.000 2.161 23 C CB -0.290 27.413 27.740 -0.062 0.000 2.515 23 C HN 0.743 nan 8.230 nan 0.000 0.565 24 A N 4.364 127.155 122.820 -0.049 0.000 2.067 24 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 24 A C 0.976 178.535 177.584 -0.041 0.000 1.156 24 A CA 0.898 52.908 52.037 -0.045 0.000 0.683 24 A CB -0.198 18.775 19.000 -0.045 0.000 0.808 24 A HN 0.837 nan 8.150 nan 0.000 0.455 25 L N 1.707 122.902 121.223 -0.047 0.000 2.825 25 L HA 0.258 4.598 4.340 -0.000 0.000 0.236 25 L C -2.480 174.421 176.870 0.052 0.000 1.301 25 L CA -1.916 52.917 54.840 -0.010 0.000 0.977 25 L CB 0.770 42.760 42.059 -0.114 0.000 1.300 25 L HN 0.081 nan 8.230 nan 0.000 0.486 26 P HA -0.158 nan 4.420 nan 0.000 0.266 26 P C 0.221 177.577 177.300 0.094 0.000 1.193 26 P CA 0.338 63.295 63.100 -0.237 0.000 0.770 26 P CB 0.389 31.673 31.700 -0.694 0.000 0.836 27 W N -2.026 119.337 121.300 0.104 0.000 2.869 27 W HA -0.231 4.429 4.660 -0.000 0.000 0.285 27 W C 0.265 176.868 176.519 0.139 0.000 1.098 27 W CA 0.246 57.647 57.345 0.094 0.000 0.571 27 W CB -2.710 26.791 29.460 0.068 0.000 2.131 27 W HN 0.467 nan 8.180 nan 0.000 1.367 28 Y N 1.939 122.354 120.300 0.190 0.000 2.411 28 Y HA 0.309 4.859 4.550 -0.000 0.000 0.333 28 Y C 0.645 176.646 175.900 0.169 0.000 1.186 28 Y CA 0.449 58.642 58.100 0.155 0.000 1.381 28 Y CB 0.426 38.938 38.460 0.086 0.000 1.273 28 Y HN 0.082 nan 8.280 nan 0.000 0.546 29 H N 6.771 125.471 119.070 -0.616 0.000 2.786 29 H HA 0.463 5.019 4.556 -0.000 0.000 0.284 29 H C -2.635 172.255 175.328 -0.730 0.000 1.104 29 H CA -2.444 53.328 56.048 -0.460 0.000 1.339 29 H CB 0.485 30.108 29.762 -0.230 0.000 1.427 29 H HN 0.492 nan 8.280 nan 0.000 0.497 30 P HA 0.000 nan 4.420 nan 0.000 0.265 30 P C -0.258 176.800 177.300 -0.403 0.000 1.187 30 P CA -0.009 62.852 63.100 -0.400 0.000 0.766 30 P CB 0.499 32.119 31.700 -0.133 0.000 0.820 31 T N 2.764 117.220 114.554 -0.163 0.000 2.777 31 T HA -0.080 4.270 4.350 -0.000 0.000 0.273 31 T C 0.500 175.128 174.700 -0.120 0.000 1.016 31 T CA -0.014 62.032 62.100 -0.090 0.000 1.156 31 T CB -0.437 68.423 68.868 -0.013 0.000 1.019 31 T HN 0.432 nan 8.240 nan 0.000 0.503 32 K N 2.836 123.190 120.400 -0.077 0.000 2.489 32 K HA 0.097 4.417 4.320 -0.000 0.000 0.278 32 K C 0.351 176.931 176.600 -0.034 0.000 1.000 32 K CA -0.454 55.803 56.287 -0.051 0.000 1.012 32 K CB 0.934 33.448 32.500 0.023 0.000 0.903 32 K HN 0.718 nan 8.250 nan 0.000 0.485 33 E N 2.863 123.044 120.200 -0.033 0.000 2.392 33 E HA 0.193 4.543 4.350 -0.000 0.000 0.259 33 E C -0.273 176.322 176.600 -0.008 0.000 1.108 33 E CA -0.603 55.786 56.400 -0.019 0.000 0.916 33 E CB 0.575 30.264 29.700 -0.018 0.000 0.989 33 E HN 0.637 nan 8.360 nan 0.000 0.432 34 I N -1.633 118.933 120.570 -0.006 0.000 3.264 34 I HA 0.383 4.553 4.170 -0.000 0.000 0.315 34 I C -0.654 175.461 176.117 -0.003 0.000 1.154 34 I CA -1.010 60.289 61.300 -0.003 0.000 0.962 34 I CB 2.100 40.100 38.000 -0.001 0.000 1.265 34 I HN 0.185 nan 8.210 nan 0.000 0.463 35 S N 2.717 118.416 115.700 -0.002 0.000 2.507 35 S HA 0.330 4.800 4.470 -0.000 0.000 0.299 35 S C -0.304 174.294 174.600 -0.004 0.000 1.214 35 S CA 0.149 58.347 58.200 -0.003 0.000 1.137 35 S CB -0.673 62.526 63.200 -0.002 0.000 1.009 35 S HN 0.448 nan 8.310 nan 0.000 0.512 36 I N 6.991 127.558 120.570 -0.005 0.000 2.542 36 I HA 0.385 4.555 4.170 -0.000 0.000 0.278 36 I C -2.466 173.647 176.117 -0.007 0.000 1.069 36 I CA -2.337 58.960 61.300 -0.005 0.000 1.100 36 I CB 0.811 38.808 38.000 -0.005 0.000 1.204 36 I HN 0.313 nan 8.210 nan 0.000 0.470 37 P HA 0.197 nan 4.420 nan 0.000 0.267 37 P C 0.352 177.646 177.300 -0.010 0.000 1.175 37 P CA 0.833 63.928 63.100 -0.008 0.000 0.763 37 P CB 0.214 31.909 31.700 -0.008 0.000 0.795 38 G N 1.273 110.067 108.800 -0.011 0.000 2.325 38 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.274 38 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.274 38 G C 0.178 175.070 174.900 -0.013 0.000 0.921 38 G CA 0.245 45.337 45.100 -0.013 0.000 1.340 38 G HN 0.784 nan 8.290 nan 0.000 0.447 39 E N -0.904 119.289 120.200 -0.012 0.000 2.855 39 E HA 0.649 4.999 4.350 -0.000 0.000 0.259 39 E C 0.038 176.630 176.600 -0.014 0.000 1.390 39 E CA -0.381 56.012 56.400 -0.012 0.000 1.069 39 E CB 0.924 30.617 29.700 -0.011 0.000 1.172 39 E HN 0.405 nan 8.360 nan 0.000 0.668 40 V N 0.923 120.829 119.914 -0.013 0.000 3.048 40 V HA 0.228 4.348 4.120 -0.000 0.000 0.303 40 V C 0.062 176.148 176.094 -0.012 0.000 1.214 40 V CA -0.805 61.487 62.300 -0.013 0.000 0.984 40 V CB 2.039 33.853 31.823 -0.015 0.000 1.054 40 V HN 0.681 nan 8.190 nan 0.000 0.430 41 K N 1.524 121.918 120.400 -0.010 0.000 2.485 41 K HA 0.296 4.616 4.320 -0.000 0.000 0.200 41 K C 0.252 176.849 176.600 -0.006 0.000 1.344 41 K CA 0.265 56.547 56.287 -0.009 0.000 0.948 41 K CB 0.654 33.149 32.500 -0.009 0.000 1.454 41 K HN 0.695 nan 8.250 nan 0.000 0.502 42 N N 0.853 119.550 118.700 -0.004 0.000 2.430 42 N HA 0.227 4.967 4.740 -0.000 0.000 0.290 42 N C 0.854 176.369 175.510 0.008 0.000 1.063 42 N CA -0.157 52.893 53.050 0.000 0.000 0.883 42 N CB 1.303 39.786 38.487 -0.006 0.000 1.465 42 N HN -0.173 nan 8.380 nan 0.000 0.493 43 L N 2.281 123.517 121.223 0.020 0.000 2.026 43 L HA -0.317 4.023 4.340 -0.000 0.000 0.231 43 L C 2.334 179.229 176.870 0.042 0.000 1.095 43 L CA 1.828 56.691 54.840 0.037 0.000 0.810 43 L CB -0.921 41.189 42.059 0.085 0.000 0.909 43 L HN 0.560 nan 8.230 nan 0.000 0.444 44 V N 0.148 120.093 119.914 0.052 0.000 2.313 44 V HA -0.449 3.671 4.120 -0.000 0.000 0.261 44 V C 2.423 178.544 176.094 0.045 0.000 1.096 44 V CA 2.626 64.978 62.300 0.087 0.000 1.090 44 V CB -0.440 31.429 31.823 0.076 0.000 0.683 44 V HN 0.583 nan 8.190 nan 0.000 0.452 45 E N -0.652 119.559 120.200 0.018 0.000 2.169 45 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 45 E C 2.111 178.702 176.600 -0.015 0.000 1.016 45 E CA 1.965 58.364 56.400 -0.002 0.000 0.817 45 E CB -0.239 29.457 29.700 -0.006 0.000 0.736 45 E HN 0.656 nan 8.360 nan 0.000 0.462 46 I N 0.811 121.376 120.570 -0.009 0.000 2.141 46 I HA -0.228 3.942 4.170 -0.000 0.000 0.236 46 I C 2.617 178.701 176.117 -0.056 0.000 1.071 46 I CA 0.851 62.136 61.300 -0.025 0.000 1.345 46 I CB -1.461 36.534 38.000 -0.009 0.000 1.066 46 I HN 0.271 nan 8.210 nan 0.000 0.406 47 C N 0.375 119.641 119.300 -0.058 0.000 2.380 47 C HA -0.194 4.266 4.460 -0.000 0.000 0.302 47 C C 2.312 177.167 174.990 -0.224 0.000 1.361 47 C CA 0.392 59.306 59.018 -0.175 0.000 1.819 47 C CB -2.072 25.565 27.740 -0.171 0.000 1.868 47 C HN 0.550 nan 8.230 nan 0.000 0.547 48 Q N 0.174 119.901 119.800 -0.122 0.000 2.247 48 Q HA 0.257 4.597 4.340 -0.000 0.000 0.205 48 Q C -0.078 175.854 176.000 -0.113 0.000 0.896 48 Q CA 0.076 55.810 55.803 -0.115 0.000 0.950 48 Q CB 0.310 29.014 28.738 -0.057 0.000 1.054 48 Q HN 0.593 nan 8.270 nan 0.000 0.482 49 V N 0.230 120.074 119.914 -0.116 0.000 2.769 49 V HA 0.252 4.372 4.120 -0.000 0.000 0.312 49 V C -0.257 175.770 176.094 -0.112 0.000 1.058 49 V CA -1.081 61.158 62.300 -0.103 0.000 0.952 49 V CB 1.930 33.708 31.823 -0.075 0.000 1.019 49 V HN 0.019 nan 8.190 nan 0.000 0.445 50 D N 2.588 122.926 120.400 -0.103 0.000 2.336 50 D HA 0.320 4.960 4.640 -0.000 0.000 0.249 50 D C 0.113 176.423 176.300 0.016 0.000 1.213 50 D CA 0.282 54.242 54.000 -0.067 0.000 0.870 50 D CB 1.047 41.747 40.800 -0.167 0.000 1.076 50 D HN 0.693 nan 8.370 nan 0.000 0.483 51 S N 1.957 117.668 115.700 0.018 0.000 2.565 51 S HA 0.480 4.950 4.470 -0.000 0.000 0.290 51 S C 0.336 174.950 174.600 0.024 0.000 1.150 51 S CA -1.011 57.195 58.200 0.009 0.000 1.058 51 S CB 1.675 64.859 63.200 -0.027 0.000 1.032 51 S HN 0.351 nan 8.310 nan 0.000 0.510 52 L N 2.449 123.601 121.223 -0.119 0.000 2.367 52 L HA 0.285 4.625 4.340 -0.000 0.000 0.275 52 L C -0.614 176.190 176.870 -0.111 0.000 1.129 52 L CA -0.649 53.997 54.840 -0.324 0.000 0.839 52 L CB 0.888 42.551 42.059 -0.661 0.000 1.133 52 L HN 0.535 nan 8.230 nan 0.000 0.453 53 V N 5.866 125.756 119.914 -0.041 0.000 2.461 53 V HA 0.169 4.289 4.120 -0.000 0.000 0.275 53 V C -1.746 174.499 176.094 0.251 0.000 1.047 53 V CA -1.348 61.019 62.300 0.112 0.000 0.955 53 V CB 0.900 32.757 31.823 0.056 0.000 0.988 53 V HN 0.656 nan 8.190 nan 0.000 0.471 54 P HA 0.139 nan 4.420 nan 0.000 0.231 54 P C 0.831 178.002 177.300 -0.215 0.000 1.756 54 P CA -0.117 62.792 63.100 -0.318 0.000 0.990 54 P CB 0.088 31.578 31.700 -0.349 0.000 1.973 55 I N 0.290 120.745 120.570 -0.192 0.000 2.151 55 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 55 I C 1.386 177.356 176.117 -0.244 0.000 1.080 55 I CA 1.450 62.587 61.300 -0.271 0.000 1.339 55 I CB -1.170 36.496 38.000 -0.557 0.000 1.039 55 I HN 0.205 nan 8.210 nan 0.000 0.409 56 N N 2.005 120.546 118.700 -0.264 0.000 2.918 56 N HA 0.064 4.804 4.740 -0.000 0.000 0.247 56 N C -0.004 175.448 175.510 -0.096 0.000 1.117 56 N CA -0.194 52.741 53.050 -0.193 0.000 1.005 56 N CB -0.074 38.212 38.487 -0.336 0.000 1.297 56 N HN 0.309 nan 8.380 nan 0.000 0.513 57 N N 0.886 119.552 118.700 -0.058 0.000 2.320 57 N HA -0.023 4.717 4.740 -0.000 0.000 0.237 57 N C -0.197 175.316 175.510 0.005 0.000 1.129 57 N CA -0.356 52.670 53.050 -0.039 0.000 0.854 57 N CB -0.260 38.190 38.487 -0.062 0.000 1.083 57 N HN 0.236 nan 8.380 nan 0.000 0.504 58 T N -1.898 112.690 114.554 0.056 0.000 2.906 58 T HA -0.005 4.345 4.350 -0.000 0.000 0.320 58 T C 0.803 175.497 174.700 -0.010 0.000 1.088 58 T CA -0.211 61.907 62.100 0.031 0.000 1.120 58 T CB 1.221 70.118 68.868 0.048 0.000 1.000 58 T HN 0.055 nan 8.240 nan 0.000 0.550 59 D N 1.627 122.003 120.400 -0.039 0.000 2.315 59 D HA -0.119 4.521 4.640 -0.000 0.000 0.211 59 D C 1.843 178.083 176.300 -0.101 0.000 0.977 59 D CA 1.492 55.458 54.000 -0.057 0.000 0.894 59 D CB -0.188 40.580 40.800 -0.053 0.000 0.910 59 D HN 0.721 nan 8.370 nan 0.000 0.490 60 T N -0.245 114.210 114.554 -0.166 0.000 2.732 60 T HA -0.141 4.209 4.350 -0.000 0.000 0.261 60 T C 1.606 176.048 174.700 -0.429 0.000 1.040 60 T CA 0.927 62.808 62.100 -0.365 0.000 1.145 60 T CB -0.327 68.194 68.868 -0.577 0.000 0.866 60 T HN 0.246 nan 8.240 nan 0.000 0.427 61 Y N 0.196 120.460 120.300 -0.060 0.000 2.449 61 Y HA 0.427 4.977 4.550 -0.000 0.000 0.254 61 Y C 2.047 177.896 175.900 -0.085 0.000 1.140 61 Y CA -1.103 56.955 58.100 -0.071 0.000 1.272 61 Y CB -0.257 38.150 38.460 -0.088 0.000 1.114 61 Y HN 0.027 nan 8.280 nan 0.000 0.525 62 I N 1.180 121.767 120.570 0.027 0.000 2.285 62 I HA -0.406 3.764 4.170 -0.000 0.000 0.254 62 I C 0.151 176.250 176.117 -0.030 0.000 1.093 62 I CA 2.022 63.311 61.300 -0.019 0.000 1.368 62 I CB -0.119 37.863 38.000 -0.030 0.000 1.054 62 I HN 0.313 nan 8.210 nan 0.000 0.435 63 N N 0.527 119.219 118.700 -0.012 0.000 2.480 63 N HA 0.116 4.856 4.740 -0.000 0.000 0.281 63 N C -0.536 174.982 175.510 0.013 0.000 1.381 63 N CA 0.057 53.104 53.050 -0.005 0.000 0.903 63 N CB 0.658 39.142 38.487 -0.005 0.000 1.274 63 N HN 0.335 nan 8.380 nan 0.000 0.505 64 S N -1.290 114.424 115.700 0.023 0.000 2.704 64 S HA 0.328 4.798 4.470 -0.000 0.000 0.296 64 S C 1.162 175.792 174.600 0.052 0.000 1.138 64 S CA -0.664 57.563 58.200 0.045 0.000 0.875 64 S CB 1.727 64.969 63.200 0.071 0.000 1.151 64 S HN 0.103 nan 8.310 nan 0.000 0.500 65 E N 1.610 121.858 120.200 0.079 0.000 2.118 65 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 65 E C 0.733 177.366 176.600 0.055 0.000 0.992 65 E CA 1.471 57.945 56.400 0.124 0.000 0.804 65 E CB -1.041 28.711 29.700 0.087 0.000 0.741 65 E HN 0.619 nan 8.360 nan 0.000 0.458 66 N N 1.546 120.255 118.700 0.016 0.000 2.503 66 N HA -0.148 4.592 4.740 -0.000 0.000 0.189 66 N C 1.891 177.230 175.510 -0.284 0.000 1.048 66 N CA 1.563 54.554 53.050 -0.098 0.000 0.905 66 N CB -0.473 38.046 38.487 0.054 0.000 0.951 66 N HN 0.593 nan 8.380 nan 0.000 0.446 67 M N -2.852 116.638 119.600 -0.184 0.000 2.659 67 M HA 0.041 4.521 4.480 -0.000 0.000 0.243 67 M C 0.568 176.632 176.300 -0.394 0.000 1.111 67 M CA 1.080 56.203 55.300 -0.294 0.000 1.070 67 M CB -0.164 32.257 32.600 -0.299 0.000 1.525 67 M HN -0.030 nan 8.290 nan 0.000 0.517 68 Y N 1.118 121.302 120.300 -0.193 0.000 2.444 68 Y HA 0.266 4.816 4.550 -0.000 0.000 0.249 68 Y C 0.786 176.535 175.900 -0.252 0.000 1.134 68 Y CA -0.625 57.350 58.100 -0.209 0.000 1.261 68 Y CB 0.739 39.093 38.460 -0.177 0.000 1.143 68 Y HN 0.297 nan 8.280 nan 0.000 0.523 69 S N -0.282 115.333 115.700 -0.141 0.000 2.607 69 S HA 0.783 5.253 4.470 -0.000 0.000 0.303 69 S C -0.818 173.625 174.600 -0.262 0.000 1.086 69 S CA -0.784 57.310 58.200 -0.176 0.000 0.995 69 S CB 2.422 65.535 63.200 -0.144 0.000 1.084 69 S HN -0.157 nan 8.310 nan 0.000 0.507 70 V N 1.114 120.903 119.914 -0.209 0.000 2.789 70 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 70 V C -0.619 175.406 176.094 -0.114 0.000 1.073 70 V CA -0.802 61.380 62.300 -0.197 0.000 0.921 70 V CB 1.791 33.493 31.823 -0.203 0.000 1.009 70 V HN 0.855 nan 8.190 nan 0.000 0.426 71 V N 4.645 124.507 119.914 -0.087 0.000 2.547 71 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 71 V C -0.339 175.776 176.094 0.035 0.000 1.040 71 V CA -0.640 61.637 62.300 -0.037 0.000 0.913 71 V CB 1.576 33.378 31.823 -0.034 0.000 0.992 71 V HN 0.659 nan 8.190 nan 0.000 0.449 72 L N 3.145 124.403 121.223 0.057 0.000 2.342 72 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 72 L C -0.539 176.432 176.870 0.170 0.000 1.008 72 L CA -0.623 54.307 54.840 0.151 0.000 0.818 72 L CB 2.075 44.191 42.059 0.095 0.000 1.296 72 L HN 0.556 nan 8.230 nan 0.000 0.427 73 Q N -0.238 119.709 119.800 0.245 0.000 2.293 73 Q HA 0.245 4.585 4.340 -0.000 0.000 0.261 73 Q C 0.742 176.824 176.000 0.138 0.000 0.960 73 Q CA -0.265 55.619 55.803 0.136 0.000 0.882 73 Q CB 2.006 30.782 28.738 0.063 0.000 1.275 73 Q HN 0.685 nan 8.270 nan 0.000 0.445 74 S N 0.036 115.793 115.700 0.095 0.000 2.469 74 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 74 S C 1.394 176.014 174.600 0.034 0.000 0.998 74 S CA 1.242 59.485 58.200 0.072 0.000 0.957 74 S CB -0.133 63.102 63.200 0.058 0.000 0.764 74 S HN 0.605 nan 8.310 nan 0.000 0.514 75 S N 1.265 116.974 115.700 0.015 0.000 2.478 75 S HA 0.256 4.726 4.470 -0.000 0.000 0.222 75 S C 0.668 175.235 174.600 -0.054 0.000 1.008 75 S CA -0.314 57.878 58.200 -0.013 0.000 0.928 75 S CB -0.519 62.675 63.200 -0.009 0.000 0.781 75 S HN 0.383 nan 8.310 nan 0.000 0.518 76 I N 4.123 124.630 120.570 -0.105 0.000 2.505 76 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 76 I C 0.315 176.302 176.117 -0.217 0.000 1.104 76 I CA -0.129 61.026 61.300 -0.242 0.000 1.387 76 I CB -0.483 37.186 38.000 -0.552 0.000 1.404 76 I HN 0.199 nan 8.210 nan 0.000 0.528 77 N N 5.970 124.579 118.700 -0.151 0.000 2.806 77 N HA 0.560 5.300 4.740 -0.000 0.000 0.315 77 N C -0.962 174.504 175.510 -0.073 0.000 1.738 77 N CA -0.106 52.893 53.050 -0.084 0.000 0.993 77 N CB 0.566 39.027 38.487 -0.044 0.000 1.324 77 N HN 0.745 nan 8.380 nan 0.000 0.493 78 A N 0.575 123.331 122.820 -0.106 0.000 2.586 78 A HA 0.475 4.795 4.320 -0.000 0.000 0.291 78 A C -2.827 174.769 177.584 0.020 0.000 1.062 78 A CA -0.912 51.100 52.037 -0.041 0.000 0.666 78 A CB 0.810 19.784 19.000 -0.043 0.000 1.281 78 A HN 0.136 nan 8.150 nan 0.000 0.421 79 P HA 0.159 nan 4.420 nan 0.000 0.240 79 P C -0.963 176.537 177.300 0.334 0.000 1.594 79 P CA 0.896 64.124 63.100 0.212 0.000 1.184 79 P CB -0.607 31.157 31.700 0.107 0.000 1.915 80 D N 1.270 121.850 120.400 0.300 0.000 2.278 80 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 80 D C 0.351 176.742 176.300 0.152 0.000 1.052 80 D CA -0.518 53.594 54.000 0.188 0.000 0.834 80 D CB 1.431 42.189 40.800 -0.069 0.000 1.194 80 D HN -0.001 nan 8.370 nan 0.000 0.481 81 K N 1.833 122.030 120.400 -0.340 0.000 2.440 81 K HA 0.145 4.465 4.320 -0.000 0.000 0.270 81 K C 0.417 176.828 176.600 -0.314 0.000 0.980 81 K CA 0.384 56.141 56.287 -0.885 0.000 0.953 81 K CB 0.505 32.406 32.500 -0.999 0.000 0.925 81 K HN 0.475 nan 8.250 nan 0.000 0.497 82 I N 2.126 122.496 120.570 -0.334 0.000 4.770 82 I HA 0.186 4.356 4.170 -0.000 0.000 0.327 82 I C -0.515 175.662 176.117 0.100 0.000 1.271 82 I CA -0.259 61.029 61.300 -0.021 0.000 1.320 82 I CB 0.461 38.464 38.000 0.006 0.000 1.319 82 I HN 0.658 nan 8.210 nan 0.000 0.462 83 F N -0.141 119.671 119.950 -0.230 0.000 3.008 83 F HA 0.496 5.023 4.527 -0.000 0.000 0.335 83 F C -1.729 173.974 175.800 -0.161 0.000 1.116 83 F CA -1.013 56.892 58.000 -0.158 0.000 0.877 83 F CB 0.183 39.127 39.000 -0.093 0.000 1.420 83 F HN -0.152 nan 8.300 nan 0.000 0.450 84 S N 1.526 117.166 115.700 -0.101 0.000 2.565 84 S HA 0.923 5.393 4.470 -0.000 0.000 0.269 84 S C -1.291 173.387 174.600 0.129 0.000 1.153 84 S CA -0.313 57.791 58.200 -0.159 0.000 0.835 84 S CB 1.934 65.050 63.200 -0.141 0.000 1.122 84 S HN 1.704 nan 8.310 nan 0.000 0.462 85 I N -1.956 118.688 120.570 0.123 0.000 2.918 85 I HA 0.599 4.769 4.170 -0.000 0.000 0.301 85 I C -0.611 175.636 176.117 0.217 0.000 1.312 85 I CA -1.405 59.990 61.300 0.160 0.000 1.007 85 I CB 1.903 40.017 38.000 0.190 0.000 1.281 85 I HN 0.644 nan 8.210 nan 0.000 0.440 86 R N 1.590 122.233 120.500 0.239 0.000 2.774 86 R HA 0.318 4.658 4.340 -0.000 0.000 0.269 86 R C 0.503 176.958 176.300 0.260 0.000 1.068 86 R CA -0.090 56.230 56.100 0.367 0.000 1.180 86 R CB 0.531 31.008 30.300 0.294 0.000 1.077 86 R HN 0.704 nan 8.270 nan 0.000 0.513 87 T N 0.407 115.103 114.554 0.237 0.000 3.010 87 T HA -0.031 4.319 4.350 -0.000 0.000 0.252 87 T C -0.402 174.425 174.700 0.212 0.000 1.047 87 T CA 0.418 62.629 62.100 0.186 0.000 1.140 87 T CB 0.015 68.917 68.868 0.056 0.000 0.885 87 T HN 0.613 nan 8.240 nan 0.000 0.464 88 D N 2.522 123.077 120.400 0.257 0.000 2.662 88 D HA 0.005 4.645 4.640 -0.000 0.000 0.237 88 D C 1.636 177.961 176.300 0.042 0.000 1.154 88 D CA 0.104 54.277 54.000 0.288 0.000 0.861 88 D CB 0.587 41.582 40.800 0.326 0.000 1.146 88 D HN 0.138 nan 8.370 nan 0.000 0.518 89 V N 1.636 121.370 119.914 -0.299 0.000 2.363 89 V HA -0.311 3.809 4.120 -0.000 0.000 0.254 89 V C 1.622 177.628 176.094 -0.146 0.000 1.074 89 V CA 1.971 64.066 62.300 -0.341 0.000 1.069 89 V CB -0.817 30.618 31.823 -0.647 0.000 0.659 89 V HN 0.582 nan 8.190 nan 0.000 0.455 90 A N 0.788 123.554 122.820 -0.090 0.000 2.460 90 A HA 0.473 4.793 4.320 -0.000 0.000 0.258 90 A C 1.239 178.855 177.584 0.053 0.000 1.300 90 A CA 0.486 52.524 52.037 0.002 0.000 0.913 90 A CB -0.580 18.439 19.000 0.031 0.000 1.031 90 A HN 0.884 nan 8.150 nan 0.000 0.512 91 S N 0.084 115.827 115.700 0.073 0.000 2.585 91 S HA 0.301 4.771 4.470 -0.000 0.000 0.273 91 S C -0.063 174.586 174.600 0.083 0.000 1.339 91 S CA -0.398 57.863 58.200 0.102 0.000 1.028 91 S CB 0.532 63.820 63.200 0.146 0.000 0.906 91 S HN 0.386 nan 8.310 nan 0.000 0.528 92 Q N 1.817 121.664 119.800 0.079 0.000 2.288 92 Q HA 0.290 4.630 4.340 -0.000 0.000 0.254 92 Q C -1.639 174.402 176.000 0.069 0.000 0.932 92 Q CA -1.919 53.920 55.803 0.060 0.000 0.902 92 Q CB 1.167 29.931 28.738 0.044 0.000 1.203 92 Q HN 0.638 nan 8.270 nan 0.000 0.415 93 P HA 0.074 nan 4.420 nan 0.000 0.261 93 P C 1.009 178.341 177.300 0.053 0.000 1.268 93 P CA 0.201 63.322 63.100 0.036 0.000 0.833 93 P CB 0.433 32.135 31.700 0.004 0.000 1.231 94 L N 0.511 121.781 121.223 0.079 0.000 1.997 94 L HA -0.274 4.065 4.340 -0.000 0.000 0.216 94 L C 2.694 179.592 176.870 0.048 0.000 1.074 94 L CA 1.991 56.880 54.840 0.082 0.000 0.763 94 L CB -1.695 40.422 42.059 0.097 0.000 0.890 94 L HN -0.023 nan 8.230 nan 0.000 0.434 95 A N -0.249 122.595 122.820 0.040 0.000 1.942 95 A HA -0.435 3.885 4.320 -0.000 0.000 0.227 95 A C 2.380 179.984 177.584 0.033 0.000 1.445 95 A CA 3.263 55.318 52.037 0.029 0.000 0.704 95 A CB -1.524 17.497 19.000 0.034 0.000 0.841 95 A HN 0.515 nan 8.150 nan 0.000 0.495 96 T N -0.390 114.189 114.554 0.043 0.000 3.072 96 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 96 T C 0.914 175.650 174.700 0.061 0.000 1.127 96 T CA 1.404 63.536 62.100 0.053 0.000 1.107 96 T CB -1.213 67.689 68.868 0.057 0.000 0.910 96 T HN 0.790 nan 8.240 nan 0.000 0.513 97 T N 0.629 115.215 114.554 0.053 0.000 2.918 97 T HA 0.362 4.712 4.350 -0.000 0.000 0.302 97 T C 1.572 176.276 174.700 0.007 0.000 1.045 97 T CA -0.586 61.536 62.100 0.036 0.000 1.114 97 T CB 0.749 69.636 68.868 0.030 0.000 0.965 97 T HN 0.221 nan 8.240 nan 0.000 0.540 98 L N 1.940 123.160 121.223 -0.005 0.000 2.054 98 L HA -0.271 4.069 4.340 -0.000 0.000 0.240 98 L C 2.585 179.442 176.870 -0.022 0.000 1.107 98 L CA 2.230 57.062 54.840 -0.013 0.000 0.833 98 L CB -0.939 41.098 42.059 -0.036 0.000 0.929 98 L HN 0.769 nan 8.230 nan 0.000 0.447 99 I N -0.324 120.195 120.570 -0.086 0.000 2.069 99 I HA -0.262 3.908 4.170 -0.000 0.000 0.237 99 I C 2.437 178.510 176.117 -0.074 0.000 1.053 99 I CA 2.142 63.353 61.300 -0.149 0.000 1.311 99 I CB -0.648 37.146 38.000 -0.343 0.000 1.030 99 I HN 0.305 nan 8.210 nan 0.000 0.398 100 G N 0.111 108.866 108.800 -0.075 0.000 2.574 100 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 100 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 100 G C 1.517 176.436 174.900 0.032 0.000 1.173 100 G CA 1.167 46.246 45.100 -0.034 0.000 0.772 100 G HN 0.517 nan 8.290 nan 0.000 0.585 101 E N 0.159 120.391 120.200 0.053 0.000 2.058 101 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 101 E C 2.703 179.421 176.600 0.196 0.000 0.997 101 E CA 0.796 57.255 56.400 0.099 0.000 0.801 101 E CB -0.218 29.539 29.700 0.096 0.000 0.746 101 E HN 0.366 nan 8.360 nan 0.000 0.450 102 I N 1.528 122.213 120.570 0.192 0.000 2.076 102 I HA -0.275 3.895 4.170 -0.000 0.000 0.237 102 I C 2.425 178.788 176.117 0.409 0.000 1.059 102 I CA 1.259 62.734 61.300 0.292 0.000 1.317 102 I CB -1.461 36.663 38.000 0.206 0.000 1.037 102 I HN 0.020 nan 8.210 nan 0.000 0.398 103 S N 1.256 117.149 115.700 0.322 0.000 2.409 103 S HA -0.222 4.248 4.470 -0.000 0.000 0.237 103 S C 1.752 176.533 174.600 0.301 0.000 1.060 103 S CA 1.798 60.203 58.200 0.342 0.000 1.052 103 S CB -0.751 62.527 63.200 0.130 0.000 0.871 103 S HN 0.467 nan 8.310 nan 0.000 0.465 104 S N 0.034 115.843 115.700 0.181 0.000 2.711 104 S HA 0.047 4.517 4.470 -0.000 0.000 0.237 104 S C 0.455 174.999 174.600 -0.094 0.000 0.971 104 S CA 0.440 58.664 58.200 0.040 0.000 0.964 104 S CB -0.379 62.807 63.200 -0.023 0.000 0.775 104 S HN 0.618 nan 8.310 nan 0.000 0.540 105 Y N -0.713 119.574 120.300 -0.021 0.000 2.563 105 Y HA 0.438 4.988 4.550 -0.000 0.000 0.250 105 Y C -0.132 175.342 175.900 -0.711 0.000 1.126 105 Y CA -0.591 57.316 58.100 -0.321 0.000 1.231 105 Y CB 0.654 38.868 38.460 -0.410 0.000 1.288 105 Y HN 0.145 nan 8.280 nan 0.000 0.537 106 F N -1.946 118.099 119.950 0.158 0.000 2.629 106 F HA 0.341 4.868 4.527 -0.000 0.000 0.316 106 F C 1.007 176.854 175.800 0.078 0.000 1.081 106 F CA -0.777 57.283 58.000 0.100 0.000 0.954 106 F CB 1.701 40.773 39.000 0.120 0.000 1.337 106 F HN -0.395 nan 8.300 nan 0.000 0.474 107 T N -2.039 112.631 114.554 0.194 0.000 3.037 107 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 107 T C -0.022 174.790 174.700 0.187 0.000 1.073 107 T CA 0.629 62.753 62.100 0.039 0.000 1.091 107 T CB -0.215 68.494 68.868 -0.266 0.000 0.935 107 T HN 0.441 nan 8.240 nan 0.000 0.488 108 H N -0.208 119.026 119.070 0.274 0.000 2.797 108 H HA 0.578 5.134 4.556 -0.000 0.000 0.372 108 H C -1.047 174.507 175.328 0.378 0.000 1.168 108 H CA -1.445 54.755 56.048 0.254 0.000 1.163 108 H CB 2.043 31.825 29.762 0.033 0.000 1.778 108 H HN 0.309 nan 8.280 nan 0.000 0.551 109 W N 0.748 122.216 121.300 0.281 0.000 3.161 109 W HA 0.491 5.151 4.660 -0.000 0.000 0.314 109 W C -2.285 174.131 176.519 -0.172 0.000 1.245 109 W CA -0.816 56.553 57.345 0.041 0.000 1.191 109 W CB 1.502 31.020 29.460 0.097 0.000 1.392 109 W HN 0.728 nan 8.180 nan 0.000 0.568 110 T N 0.709 114.998 114.554 -0.442 0.000 2.957 110 T HA 0.665 5.015 4.350 -0.000 0.000 0.336 110 T C -0.514 173.774 174.700 -0.686 0.000 1.462 110 T CA 0.684 61.926 62.100 -1.429 0.000 1.073 110 T CB 0.934 68.594 68.868 -2.013 0.000 1.319 110 T HN 2.222 nan 8.240 nan 0.000 0.485 111 G N 1.757 110.275 108.800 -0.470 0.000 2.369 111 G HA2 0.404 4.364 3.960 -0.000 0.000 0.307 111 G HA3 0.404 4.364 3.960 -0.000 0.000 0.307 111 G C -1.065 174.157 174.900 0.536 0.000 1.327 111 G CA -0.167 45.007 45.100 0.124 0.000 0.963 111 G HN 1.014 nan 8.290 nan 0.000 0.590 112 S N -0.971 114.954 115.700 0.374 0.000 2.690 112 S HA 0.858 5.328 4.470 -0.000 0.000 0.291 112 S C -0.025 174.698 174.600 0.206 0.000 1.138 112 S CA -0.650 57.742 58.200 0.320 0.000 1.013 112 S CB 1.336 64.668 63.200 0.221 0.000 1.053 112 S HN 0.644 nan 8.310 nan 0.000 0.539 113 L N 1.165 122.441 121.223 0.089 0.000 2.354 113 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 113 L C -0.148 176.575 176.870 -0.245 0.000 1.005 113 L CA -0.740 54.005 54.840 -0.160 0.000 0.819 113 L CB 1.783 43.673 42.059 -0.281 0.000 1.311 113 L HN 0.515 nan 8.230 nan 0.000 0.423 114 R N 1.646 121.903 120.500 -0.405 0.000 2.312 114 R HA 0.471 4.811 4.340 -0.000 0.000 0.310 114 R C -1.590 174.470 176.300 -0.400 0.000 1.064 114 R CA -0.369 55.564 56.100 -0.278 0.000 0.983 114 R CB 0.474 30.656 30.300 -0.196 0.000 1.139 114 R HN 0.303 nan 8.270 nan 0.000 0.536 115 F N 1.519 121.438 119.950 -0.052 0.000 2.408 115 F HA 0.418 4.945 4.527 -0.000 0.000 0.344 115 F C 0.240 175.850 175.800 -0.317 0.000 1.112 115 F CA -0.118 57.782 58.000 -0.167 0.000 1.096 115 F CB 2.116 41.081 39.000 -0.059 0.000 1.129 115 F HN 0.328 nan 8.300 nan 0.000 0.486 116 S N 3.373 118.904 115.700 -0.283 0.000 2.526 116 S HA 0.766 5.236 4.470 -0.000 0.000 0.293 116 S C -1.296 172.992 174.600 -0.520 0.000 1.092 116 S CA -0.710 57.305 58.200 -0.307 0.000 0.980 116 S CB 1.307 64.350 63.200 -0.263 0.000 1.048 116 S HN 0.309 nan 8.310 nan 0.000 0.483 117 F N 1.553 121.529 119.950 0.043 0.000 2.540 117 F HA 0.611 5.138 4.527 -0.000 0.000 0.317 117 F C -0.138 175.767 175.800 0.176 0.000 1.104 117 F CA -0.803 57.275 58.000 0.129 0.000 0.913 117 F CB 1.770 40.791 39.000 0.034 0.000 1.170 117 F HN 0.361 nan 8.300 nan 0.000 0.450 118 M N 4.759 124.734 119.600 0.625 0.000 2.197 118 M HA 0.436 4.916 4.480 -0.000 0.000 0.301 118 M C -1.444 175.207 176.300 0.586 0.000 0.987 118 M CA -0.759 54.893 55.300 0.588 0.000 0.921 118 M CB 1.374 34.236 32.600 0.438 0.000 1.569 118 M HN 0.662 nan 8.290 nan 0.000 0.431 119 F N 4.533 124.786 119.950 0.504 0.000 2.406 119 F HA 0.347 4.874 4.527 -0.000 0.000 0.327 119 F C -0.095 175.800 175.800 0.159 0.000 1.153 119 F CA 0.219 58.359 58.000 0.232 0.000 1.218 119 F CB 1.041 40.084 39.000 0.072 0.000 1.215 119 F HN 0.734 nan 8.300 nan 0.000 0.570 120 C N 2.936 121.684 119.300 -0.921 0.000 4.100 120 C HA 0.343 4.803 4.460 -0.000 0.000 0.393 120 C C 1.109 175.753 174.990 -0.576 0.000 1.619 120 C CA -0.072 58.650 59.018 -0.494 0.000 1.976 120 C CB -0.417 27.165 27.740 -0.264 0.000 2.992 120 C HN 1.073 nan 8.230 nan 0.000 0.694 121 G N 0.954 109.023 108.800 -1.219 0.000 2.699 121 G HA2 0.359 4.319 3.960 -0.000 0.000 0.246 121 G HA3 0.359 4.319 3.960 -0.000 0.000 0.246 121 G C 0.223 175.153 174.900 0.049 0.000 1.219 121 G CA 0.471 45.296 45.100 -0.457 0.000 0.866 121 G HN 0.240 nan 8.290 nan 0.000 0.572 122 T N -0.379 114.239 114.554 0.106 0.000 2.848 122 T HA 0.148 4.498 4.350 -0.000 0.000 0.340 122 T C 1.896 176.724 174.700 0.212 0.000 1.091 122 T CA 0.683 62.860 62.100 0.127 0.000 1.123 122 T CB 0.192 69.114 68.868 0.090 0.000 1.042 122 T HN 0.891 nan 8.240 nan 0.000 0.544 123 A N 3.688 126.593 122.820 0.142 0.000 1.978 123 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 123 A C 2.074 179.707 177.584 0.082 0.000 1.170 123 A CA 1.756 53.867 52.037 0.123 0.000 0.636 123 A CB -0.518 18.531 19.000 0.081 0.000 0.810 123 A HN 0.938 nan 8.150 nan 0.000 0.448 124 N N -0.513 118.231 118.700 0.072 0.000 2.398 124 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 124 N C -0.492 175.038 175.510 0.033 0.000 1.122 124 N CA 0.211 53.285 53.050 0.040 0.000 0.866 124 N CB 0.150 38.658 38.487 0.035 0.000 0.970 124 N HN 0.313 nan 8.380 nan 0.000 0.462 125 T N 0.972 115.568 114.554 0.070 0.000 2.817 125 T HA 0.219 4.569 4.350 -0.000 0.000 0.293 125 T C 0.739 175.372 174.700 -0.111 0.000 0.964 125 T CA -0.391 61.751 62.100 0.070 0.000 1.085 125 T CB 1.630 70.668 68.868 0.284 0.000 0.921 125 T HN 0.125 nan 8.240 nan 0.000 0.502 126 T N -0.376 114.097 114.554 -0.135 0.000 2.927 126 T HA 0.870 5.220 4.350 -0.000 0.000 0.286 126 T C -0.394 174.147 174.700 -0.266 0.000 1.040 126 T CA -0.829 61.120 62.100 -0.251 0.000 1.010 126 T CB 1.844 70.624 68.868 -0.147 0.000 1.177 126 T HN 0.730 nan 8.240 nan 0.000 0.546 127 V N -0.570 119.151 119.914 -0.320 0.000 3.218 127 V HA 0.623 4.743 4.120 -0.000 0.000 0.266 127 V C -2.374 173.539 176.094 -0.301 0.000 1.831 127 V CA -1.014 61.124 62.300 -0.269 0.000 0.997 127 V CB 1.986 33.635 31.823 -0.291 0.000 1.324 127 V HN 1.203 nan 8.190 nan 0.000 0.469 128 K N 3.729 123.999 120.400 -0.216 0.000 2.637 128 K HA 0.633 4.953 4.320 -0.000 0.000 0.248 128 K C -1.183 175.337 176.600 -0.134 0.000 0.971 128 K CA -0.466 55.714 56.287 -0.178 0.000 0.858 128 K CB 1.789 34.246 32.500 -0.072 0.000 1.170 128 K HN 0.605 nan 8.250 nan 0.000 0.443 129 L N 2.779 123.902 121.223 -0.166 0.000 2.416 129 L HA 0.585 4.925 4.340 -0.000 0.000 0.263 129 L C -0.345 176.570 176.870 0.075 0.000 1.065 129 L CA -1.231 53.564 54.840 -0.076 0.000 0.798 129 L CB 1.002 42.999 42.059 -0.103 0.000 1.267 129 L HN 0.476 nan 8.230 nan 0.000 0.467 130 L N 2.192 123.476 121.223 0.102 0.000 2.372 130 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 130 L C -1.358 175.597 176.870 0.142 0.000 0.988 130 L CA -0.640 54.292 54.840 0.154 0.000 0.833 130 L CB 1.363 43.511 42.059 0.149 0.000 1.236 130 L HN 0.347 nan 8.230 nan 0.000 0.410 131 L N 4.896 126.185 121.223 0.110 0.000 2.265 131 L HA 0.652 4.992 4.340 -0.000 0.000 0.289 131 L C 0.136 177.102 176.870 0.160 0.000 1.033 131 L CA -0.185 54.676 54.840 0.035 0.000 0.814 131 L CB 0.988 43.007 42.059 -0.067 0.000 1.203 131 L HN 0.717 nan 8.230 nan 0.000 0.423 132 A N 4.635 127.556 122.820 0.168 0.000 2.353 132 A HA 0.531 4.851 4.320 -0.000 0.000 0.299 132 A C -1.480 176.256 177.584 0.254 0.000 1.089 132 A CA -0.501 51.669 52.037 0.221 0.000 0.736 132 A CB 1.250 20.345 19.000 0.159 0.000 1.195 132 A HN 0.509 nan 8.150 nan 0.000 0.447 133 Y N 2.586 122.965 120.300 0.133 0.000 2.330 133 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 133 Y C -0.124 175.823 175.900 0.079 0.000 1.036 133 Y CA -1.018 57.148 58.100 0.111 0.000 1.125 133 Y CB 1.396 39.937 38.460 0.135 0.000 1.194 133 Y HN 0.586 nan 8.280 nan 0.000 0.469 134 T N 7.121 121.611 114.554 -0.107 0.000 2.821 134 T HA 0.391 4.741 4.350 -0.000 0.000 0.307 134 T C -2.889 171.523 174.700 -0.479 0.000 1.034 134 T CA -2.119 59.795 62.100 -0.310 0.000 0.953 134 T CB 0.977 69.821 68.868 -0.040 0.000 0.968 134 T HN 0.432 nan 8.240 nan 0.000 0.462 135 P HA 0.015 nan 4.420 nan 0.000 0.263 135 P C -1.905 175.267 177.300 -0.213 0.000 1.162 135 P CA -0.669 62.180 63.100 -0.418 0.000 0.758 135 P CB -0.253 31.258 31.700 -0.315 0.000 0.773 136 P HA -0.028 nan 4.420 nan 0.000 0.285 136 P C 0.928 178.164 177.300 -0.107 0.000 1.282 136 P CA 0.703 63.717 63.100 -0.144 0.000 0.778 136 P CB 0.063 31.703 31.700 -0.100 0.000 1.222 137 G N -1.726 107.031 108.800 -0.071 0.000 2.241 137 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 137 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 137 G C 0.019 174.904 174.900 -0.026 0.000 0.998 137 G CA 0.425 45.498 45.100 -0.046 0.000 0.621 137 G HN 0.705 nan 8.290 nan 0.000 0.519 138 I N 0.452 121.005 120.570 -0.028 0.000 3.445 138 I HA 0.935 5.105 4.170 -0.000 0.000 0.303 138 I C -0.045 176.113 176.117 0.067 0.000 1.129 138 I CA -0.718 60.589 61.300 0.011 0.000 0.989 138 I CB 1.714 39.713 38.000 -0.002 0.000 1.314 138 I HN 0.882 nan 8.210 nan 0.000 0.488 139 A N 1.318 124.214 122.820 0.128 0.000 2.354 139 A HA 0.555 4.875 4.320 -0.000 0.000 0.321 139 A C -0.665 177.115 177.584 0.327 0.000 1.125 139 A CA -0.619 51.570 52.037 0.254 0.000 0.799 139 A CB 0.489 19.584 19.000 0.159 0.000 1.293 139 A HN 0.741 nan 8.150 nan 0.000 0.452 140 E N 1.518 121.992 120.200 0.456 0.000 3.056 140 E HA -0.029 4.321 4.350 -0.000 0.000 0.264 140 E C -1.888 174.838 176.600 0.209 0.000 0.899 140 E CA -0.538 56.034 56.400 0.287 0.000 0.966 140 E CB 0.252 29.905 29.700 -0.079 0.000 0.913 140 E HN 0.369 nan 8.360 nan 0.000 0.522 141 P HA -0.011 nan 4.420 nan 0.000 0.276 141 P C 0.063 177.515 177.300 0.255 0.000 1.230 141 P CA -0.134 63.082 63.100 0.193 0.000 0.776 141 P CB 1.489 33.299 31.700 0.183 0.000 0.888 142 T N -0.319 114.345 114.554 0.183 0.000 2.939 142 T HA 0.003 4.353 4.350 -0.000 0.000 0.254 142 T C 1.109 176.005 174.700 0.327 0.000 1.041 142 T CA 0.879 63.108 62.100 0.215 0.000 1.142 142 T CB -0.550 68.387 68.868 0.115 0.000 0.874 142 T HN 0.530 nan 8.240 nan 0.000 0.452 143 T N 0.196 114.812 114.554 0.103 0.000 2.902 143 T HA 0.381 4.731 4.350 -0.000 0.000 0.280 143 T C 1.196 175.434 174.700 -0.770 0.000 0.992 143 T CA -0.807 61.231 62.100 -0.103 0.000 1.015 143 T CB 1.649 70.453 68.868 -0.107 0.000 1.044 143 T HN 0.219 nan 8.240 nan 0.000 0.520 144 R N 1.144 120.951 120.500 -1.154 0.000 2.073 144 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 144 R C 2.389 178.223 176.300 -0.778 0.000 1.134 144 R CA 1.789 56.998 56.100 -1.485 0.000 0.952 144 R CB -0.363 29.430 30.300 -0.845 0.000 0.850 144 R HN 0.767 nan 8.270 nan 0.000 0.433 145 K N 0.529 120.658 120.400 -0.452 0.000 2.013 145 K HA -0.266 4.054 4.320 -0.000 0.000 0.225 145 K C 1.520 177.945 176.600 -0.293 0.000 1.056 145 K CA 2.510 58.618 56.287 -0.299 0.000 0.971 145 K CB -0.446 31.940 32.500 -0.191 0.000 0.731 145 K HN 0.153 nan 8.250 nan 0.000 0.450 146 D N -0.335 119.916 120.400 -0.249 0.000 2.191 146 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 146 D C 1.631 177.822 176.300 -0.181 0.000 1.003 146 D CA 1.601 55.500 54.000 -0.167 0.000 0.867 146 D CB -0.183 40.561 40.800 -0.093 0.000 0.926 146 D HN 0.462 nan 8.370 nan 0.000 0.450 147 A N 0.474 123.107 122.820 -0.312 0.000 1.855 147 A HA -0.085 4.235 4.320 -0.000 0.000 0.213 147 A C 2.074 179.494 177.584 -0.274 0.000 1.195 147 A CA 1.876 53.764 52.037 -0.248 0.000 0.610 147 A CB -0.531 18.221 19.000 -0.414 0.000 0.837 147 A HN 0.331 nan 8.150 nan 0.000 0.444 148 M N -0.418 118.924 119.600 -0.430 0.000 2.619 148 M HA 0.226 4.706 4.480 -0.000 0.000 0.251 148 M C 1.085 177.124 176.300 -0.436 0.000 1.106 148 M CA 1.298 56.221 55.300 -0.627 0.000 1.086 148 M CB -0.678 31.494 32.600 -0.714 0.000 1.465 148 M HN 0.182 nan 8.290 nan 0.000 0.506 149 L N 0.387 121.472 121.223 -0.231 0.000 2.362 149 L HA 0.134 4.474 4.340 -0.000 0.000 0.219 149 L C 1.524 178.363 176.870 -0.051 0.000 1.134 149 L CA 0.341 55.114 54.840 -0.113 0.000 0.807 149 L CB -1.390 40.609 42.059 -0.100 0.000 0.927 149 L HN 0.579 nan 8.230 nan 0.000 0.447 150 G N -0.547 108.217 108.800 -0.059 0.000 2.532 150 G HA2 0.245 4.205 3.960 -0.000 0.000 0.291 150 G HA3 0.245 4.205 3.960 -0.000 0.000 0.291 150 G C -0.378 174.580 174.900 0.098 0.000 1.349 150 G CA -0.353 44.719 45.100 -0.048 0.000 1.038 150 G HN -0.046 nan 8.290 nan 0.000 0.518 151 T N 1.440 116.000 114.554 0.010 0.000 2.831 151 T HA 0.311 4.661 4.350 -0.000 0.000 0.291 151 T C 0.156 174.983 174.700 0.211 0.000 0.981 151 T CA 0.562 62.709 62.100 0.078 0.000 1.174 151 T CB -0.402 68.490 68.868 0.041 0.000 0.929 151 T HN 0.726 nan 8.240 nan 0.000 0.532 152 H N 0.000 119.094 119.070 0.040 0.000 3.015 152 H HA 0.756 5.312 4.556 -0.000 0.000 0.282 152 H C -1.701 173.670 175.328 0.072 0.000 1.508 152 H CA -1.326 54.762 56.048 0.066 0.000 1.209 152 H CB 1.100 30.884 29.762 0.035 0.000 1.869 152 H HN 0.336 nan 8.280 nan 0.000 0.591 153 V N 1.554 121.538 119.914 0.117 0.000 2.671 153 V HA 0.145 4.265 4.120 -0.000 0.000 0.292 153 V C -0.821 175.376 176.094 0.172 0.000 1.115 153 V CA -0.492 61.850 62.300 0.071 0.000 0.918 153 V CB 1.460 33.338 31.823 0.092 0.000 1.036 153 V HN 0.516 nan 8.190 nan 0.000 0.445 154 I N 5.289 125.959 120.570 0.165 0.000 2.379 154 I HA 0.260 4.429 4.170 -0.000 0.000 0.290 154 I C -0.390 175.871 176.117 0.240 0.000 1.063 154 I CA 0.164 61.578 61.300 0.190 0.000 1.351 154 I CB 0.558 38.646 38.000 0.146 0.000 1.410 154 I HN 0.685 nan 8.210 nan 0.000 0.505 155 W N 8.008 129.320 121.300 0.020 0.000 2.349 155 W HA 0.352 5.012 4.660 -0.000 0.000 0.309 155 W C -0.588 175.928 176.519 -0.004 0.000 1.083 155 W CA -1.011 56.343 57.345 0.014 0.000 1.224 155 W CB 0.754 30.216 29.460 0.003 0.000 1.256 155 W HN 0.435 nan 8.180 nan 0.000 0.461 156 D N 5.346 125.940 120.400 0.323 0.000 2.392 156 D HA 0.205 4.845 4.640 -0.000 0.000 0.228 156 D C -0.944 175.281 176.300 -0.125 0.000 1.074 156 D CA -0.259 53.727 54.000 -0.022 0.000 0.838 156 D CB 1.607 42.429 40.800 0.037 0.000 1.067 156 D HN 0.075 nan 8.370 nan 0.000 0.511 157 V N 4.062 123.639 119.914 -0.561 0.000 2.508 157 V HA 0.516 4.636 4.120 -0.000 0.000 0.281 157 V C 1.211 177.139 176.094 -0.276 0.000 1.041 157 V CA 0.743 62.760 62.300 -0.472 0.000 1.016 157 V CB 1.241 32.502 31.823 -0.937 0.000 0.984 157 V HN 0.801 nan 8.190 nan 0.000 0.478 158 G N 3.396 112.134 108.800 -0.104 0.000 2.652 158 G HA2 0.152 4.112 3.960 -0.000 0.000 0.187 158 G HA3 0.152 4.112 3.960 -0.000 0.000 0.187 158 G C 0.362 175.250 174.900 -0.020 0.000 1.219 158 G CA 0.486 45.546 45.100 -0.067 0.000 0.667 158 G HN 0.502 nan 8.290 nan 0.000 0.781 159 L N -0.382 120.864 121.223 0.038 0.000 2.658 159 L HA 0.502 4.842 4.340 -0.000 0.000 0.201 159 L C 0.439 177.366 176.870 0.094 0.000 1.050 159 L CA 0.398 55.272 54.840 0.056 0.000 0.893 159 L CB -0.110 41.976 42.059 0.045 0.000 1.503 159 L HN 0.150 nan 8.230 nan 0.000 0.485 160 Q N 0.407 120.274 119.800 0.111 0.000 2.307 160 Q HA 0.139 4.479 4.340 -0.000 0.000 0.261 160 Q C 1.455 177.586 176.000 0.218 0.000 1.051 160 Q CA 0.489 56.371 55.803 0.132 0.000 0.911 160 Q CB 1.089 29.889 28.738 0.102 0.000 1.227 160 Q HN 0.487 nan 8.270 nan 0.000 0.418 161 S N 1.756 117.591 115.700 0.224 0.000 2.359 161 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 161 S C 0.997 175.872 174.600 0.459 0.000 1.038 161 S CA 1.249 59.654 58.200 0.342 0.000 1.051 161 S CB -0.358 63.005 63.200 0.272 0.000 0.944 161 S HN 0.561 nan 8.310 nan 0.000 0.433 162 T N 2.250 116.953 114.554 0.248 0.000 2.788 162 T HA 0.618 4.968 4.350 -0.000 0.000 0.287 162 T C -0.104 174.523 174.700 -0.121 0.000 1.007 162 T CA -0.244 61.911 62.100 0.092 0.000 1.005 162 T CB 0.824 69.672 68.868 -0.034 0.000 1.012 162 T HN 0.511 nan 8.240 nan 0.000 0.530 163 I N 0.556 120.883 120.570 -0.405 0.000 2.675 163 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 163 I C -0.815 175.140 176.117 -0.269 0.000 1.285 163 I CA -0.336 60.681 61.300 -0.471 0.000 1.079 163 I CB 1.228 38.569 38.000 -1.099 0.000 1.318 163 I HN 0.516 nan 8.210 nan 0.000 0.439 164 S N 8.139 123.755 115.700 -0.140 0.000 2.601 164 S HA 0.707 5.177 4.470 -0.000 0.000 0.271 164 S C -0.343 174.269 174.600 0.020 0.000 1.305 164 S CA -0.454 57.711 58.200 -0.058 0.000 1.022 164 S CB 1.318 64.469 63.200 -0.082 0.000 0.940 164 S HN 0.670 nan 8.310 nan 0.000 0.525 165 M N 2.444 122.120 119.600 0.128 0.000 2.569 165 M HA 0.580 5.060 4.480 -0.000 0.000 0.279 165 M C -2.331 174.098 176.300 0.215 0.000 1.253 165 M CA -0.669 54.736 55.300 0.175 0.000 0.867 165 M CB 1.508 34.251 32.600 0.237 0.000 1.727 165 M HN 0.397 nan 8.290 nan 0.000 0.467 166 V N 2.260 122.291 119.914 0.194 0.000 2.628 166 V HA 0.561 4.681 4.120 -0.000 0.000 0.306 166 V C -0.556 175.689 176.094 0.252 0.000 1.045 166 V CA -0.795 61.612 62.300 0.180 0.000 0.905 166 V CB 1.961 33.856 31.823 0.121 0.000 0.997 166 V HN 0.672 nan 8.190 nan 0.000 0.436 167 V N 6.743 126.795 119.914 0.230 0.000 2.304 167 V HA 0.267 4.387 4.120 -0.000 0.000 0.262 167 V C -2.065 174.150 176.094 0.203 0.000 1.061 167 V CA -1.713 60.703 62.300 0.193 0.000 0.872 167 V CB 1.354 33.230 31.823 0.089 0.000 1.077 167 V HN 0.752 nan 8.190 nan 0.000 0.480 168 P HA -0.095 nan 4.420 nan 0.000 0.262 168 P C 0.231 177.687 177.300 0.260 0.000 1.199 168 P CA -0.223 63.025 63.100 0.246 0.000 0.763 168 P CB 0.510 32.337 31.700 0.212 0.000 0.790 169 W N 6.884 128.256 121.300 0.120 0.000 2.534 169 W HA 0.008 4.668 4.660 -0.000 0.000 0.340 169 W C -1.403 175.145 176.519 0.048 0.000 1.352 169 W CA 0.415 57.802 57.345 0.071 0.000 1.305 169 W CB -0.066 29.402 29.460 0.013 0.000 1.299 169 W HN 0.244 nan 8.180 nan 0.000 0.572 170 I N 6.907 127.095 120.570 -0.637 0.000 2.714 170 I HA 0.023 4.193 4.170 -0.000 0.000 0.276 170 I C -0.047 175.666 176.117 -0.673 0.000 1.196 170 I CA -0.280 60.748 61.300 -0.453 0.000 1.068 170 I CB 0.308 38.237 38.000 -0.120 0.000 1.291 170 I HN 0.285 nan 8.210 nan 0.000 0.530 171 S N 2.374 117.532 115.700 -0.904 0.000 2.568 171 S HA 0.757 5.227 4.470 -0.000 0.000 0.302 171 S C 1.215 175.646 174.600 -0.281 0.000 1.082 171 S CA 0.234 58.043 58.200 -0.652 0.000 1.009 171 S CB 2.086 64.781 63.200 -0.842 0.000 1.069 171 S HN 0.571 nan 8.310 nan 0.000 0.500 172 A N 3.038 125.739 122.820 -0.199 0.000 1.883 172 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 172 A C 1.402 178.930 177.584 -0.094 0.000 1.186 172 A CA 1.803 53.769 52.037 -0.119 0.000 0.624 172 A CB -1.254 17.695 19.000 -0.086 0.000 0.822 172 A HN 1.242 nan 8.150 nan 0.000 0.444 173 S N -2.578 113.092 115.700 -0.050 0.000 2.738 173 S HA 0.496 4.966 4.470 -0.000 0.000 0.284 173 S C 0.672 175.328 174.600 0.095 0.000 1.146 173 S CA 0.100 58.303 58.200 0.005 0.000 0.997 173 S CB 0.481 63.714 63.200 0.055 0.000 1.081 173 S HN 0.450 nan 8.310 nan 0.000 0.553 174 H N -0.580 118.558 119.070 0.113 0.000 2.266 174 H HA 0.237 4.793 4.556 -0.000 0.000 0.308 174 H C -0.177 175.009 175.328 -0.237 0.000 1.057 174 H CA 1.814 57.833 56.048 -0.048 0.000 1.330 174 H CB -0.144 29.532 29.762 -0.143 0.000 1.400 174 H HN 0.545 nan 8.280 nan 0.000 0.503 175 Y N -0.202 120.079 120.300 -0.033 0.000 2.392 175 Y HA 0.472 5.022 4.550 -0.000 0.000 0.323 175 Y C 0.403 176.263 175.900 -0.066 0.000 1.291 175 Y CA -0.637 57.320 58.100 -0.238 0.000 1.345 175 Y CB 0.889 39.181 38.460 -0.279 0.000 1.320 175 Y HN -0.022 nan 8.280 nan 0.000 0.518 176 R N 0.180 120.666 120.500 -0.023 0.000 2.836 176 R HA 0.340 4.680 4.340 -0.000 0.000 0.269 176 R C -1.241 175.148 176.300 0.148 0.000 1.010 176 R CA -1.130 54.950 56.100 -0.033 0.000 0.930 176 R CB 1.415 31.584 30.300 -0.220 0.000 1.218 176 R HN 0.682 nan 8.270 nan 0.000 0.473 177 N N 0.967 119.837 118.700 0.283 0.000 2.475 177 N HA -0.027 4.713 4.740 -0.000 0.000 0.267 177 N C 0.828 176.682 175.510 0.574 0.000 1.169 177 N CA 0.356 53.654 53.050 0.413 0.000 0.947 177 N CB 1.581 40.242 38.487 0.290 0.000 1.061 177 N HN 0.654 nan 8.380 nan 0.000 0.466 178 T N -0.966 113.934 114.554 0.576 0.000 2.720 178 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 178 T C 1.176 176.047 174.700 0.285 0.000 1.037 178 T CA 0.724 63.093 62.100 0.448 0.000 1.144 178 T CB -0.010 69.050 68.868 0.320 0.000 0.864 178 T HN 0.352 nan 8.240 nan 0.000 0.444 179 S N 4.037 119.877 115.700 0.234 0.000 2.415 179 S HA 0.424 4.894 4.470 -0.000 0.000 0.313 179 S C -2.542 172.171 174.600 0.188 0.000 1.067 179 S CA -1.725 56.577 58.200 0.169 0.000 1.099 179 S CB 0.231 63.499 63.200 0.114 0.000 0.991 179 S HN 0.283 nan 8.310 nan 0.000 0.491 180 P HA 0.353 nan 4.420 nan 0.000 0.282 180 P C 0.770 178.151 177.300 0.135 0.000 1.249 180 P CA -0.427 62.783 63.100 0.183 0.000 0.806 180 P CB 1.168 32.989 31.700 0.202 0.000 0.984 181 G N 2.389 111.260 108.800 0.119 0.000 2.832 181 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.187 181 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.187 181 G C 1.042 175.997 174.900 0.092 0.000 1.817 181 G CA -0.074 45.082 45.100 0.094 0.000 0.896 181 G HN 0.436 nan 8.290 nan 0.000 0.453 182 R N -0.341 120.209 120.500 0.083 0.000 2.290 182 R HA 0.283 4.623 4.340 -0.000 0.000 0.197 182 R C 1.087 177.443 176.300 0.093 0.000 0.913 182 R CA -0.075 56.075 56.100 0.084 0.000 1.040 182 R CB 0.278 30.618 30.300 0.068 0.000 0.992 182 R HN 0.292 nan 8.270 nan 0.000 0.500 183 S N 0.827 116.581 115.700 0.089 0.000 2.549 183 S HA 0.109 4.579 4.470 -0.000 0.000 0.283 183 S C -0.112 174.553 174.600 0.108 0.000 1.320 183 S CA 0.075 58.325 58.200 0.083 0.000 1.058 183 S CB 0.621 63.864 63.200 0.072 0.000 0.882 183 S HN 0.112 nan 8.310 nan 0.000 0.498 184 T N 3.343 117.948 114.554 0.084 0.000 2.916 184 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 184 T C 0.235 174.959 174.700 0.040 0.000 1.064 184 T CA -0.720 61.438 62.100 0.095 0.000 1.011 184 T CB 1.731 70.658 68.868 0.099 0.000 1.152 184 T HN 0.400 nan 8.240 nan 0.000 0.510 185 S N 0.820 116.562 115.700 0.070 0.000 2.561 185 S HA 0.531 5.001 4.470 -0.000 0.000 0.245 185 S C 1.008 175.644 174.600 0.061 0.000 1.001 185 S CA 0.057 58.289 58.200 0.054 0.000 1.002 185 S CB -0.583 62.713 63.200 0.161 0.000 0.805 185 S HN 1.261 nan 8.310 nan 0.000 0.458 186 G N 1.173 109.888 108.800 -0.142 0.000 2.698 186 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.233 186 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.233 186 G C -0.983 173.729 174.900 -0.314 0.000 1.352 186 G CA -0.366 44.523 45.100 -0.353 0.000 0.879 186 G HN 0.385 nan 8.290 nan 0.000 0.567 187 Y N -1.847 118.646 120.300 0.321 0.000 2.715 187 Y HA 0.758 5.308 4.550 -0.000 0.000 0.331 187 Y C 0.359 176.384 175.900 0.208 0.000 1.197 187 Y CA -1.353 56.862 58.100 0.193 0.000 1.079 187 Y CB 1.378 39.913 38.460 0.123 0.000 1.298 187 Y HN 0.592 nan 8.280 nan 0.000 0.477 188 I N 1.453 122.166 120.570 0.238 0.000 2.521 188 I HA 0.316 4.486 4.170 -0.000 0.000 0.277 188 I C -0.297 175.756 176.117 -0.107 0.000 1.054 188 I CA -0.641 60.714 61.300 0.091 0.000 1.117 188 I CB 1.473 39.442 38.000 -0.052 0.000 1.217 188 I HN 0.696 nan 8.210 nan 0.000 0.469 189 T N 1.598 116.134 114.554 -0.031 0.000 2.882 189 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 189 T C -0.314 174.147 174.700 -0.398 0.000 1.014 189 T CA -0.505 61.466 62.100 -0.214 0.000 1.049 189 T CB 1.805 70.793 68.868 0.201 0.000 1.001 189 T HN 0.620 nan 8.240 nan 0.000 0.525 190 C N 3.958 122.791 119.300 -0.778 0.000 2.396 190 C HA 0.830 5.290 4.460 -0.000 0.000 0.321 190 C C -1.563 173.079 174.990 -0.581 0.000 1.233 190 C CA -0.889 57.775 59.018 -0.591 0.000 1.440 190 C CB -0.654 26.675 27.740 -0.685 0.000 2.110 190 C HN 0.923 nan 8.230 nan 0.000 0.473 191 W N 3.162 124.385 121.300 -0.128 0.000 2.882 191 W HA 0.523 5.183 4.660 -0.000 0.000 0.345 191 W C -0.994 175.496 176.519 -0.049 0.000 1.125 191 W CA -0.679 56.654 57.345 -0.020 0.000 1.167 191 W CB 0.614 30.070 29.460 -0.007 0.000 1.431 191 W HN 0.533 nan 8.180 nan 0.000 0.543 192 Y N 2.250 122.675 120.300 0.208 0.000 2.539 192 Y HA 0.067 4.617 4.550 -0.000 0.000 0.352 192 Y C 1.512 177.480 175.900 0.113 0.000 1.004 192 Y CA -0.038 58.131 58.100 0.116 0.000 1.278 192 Y CB 0.663 39.171 38.460 0.081 0.000 1.136 192 Y HN 0.462 nan 8.280 nan 0.000 0.528 193 Q N 2.095 121.986 119.800 0.151 0.000 2.008 193 Q HA -0.062 4.278 4.340 -0.000 0.000 0.196 193 Q C 1.104 177.158 176.000 0.090 0.000 0.973 193 Q CA 2.012 57.875 55.803 0.100 0.000 0.826 193 Q CB 0.117 28.891 28.738 0.059 0.000 0.894 193 Q HN 0.787 nan 8.270 nan 0.000 0.439 194 T N -1.699 112.900 114.554 0.074 0.000 3.160 194 T HA 0.395 4.745 4.350 -0.000 0.000 0.251 194 T C -0.203 174.582 174.700 0.142 0.000 1.088 194 T CA -0.685 61.459 62.100 0.073 0.000 1.119 194 T CB 0.145 69.026 68.868 0.023 0.000 2.590 194 T HN 0.204 nan 8.240 nan 0.000 0.482 195 R N 0.260 120.828 120.500 0.112 0.000 2.533 195 R HA 0.459 4.799 4.340 -0.000 0.000 0.288 195 R C -1.356 175.015 176.300 0.118 0.000 1.039 195 R CA -0.929 55.268 56.100 0.162 0.000 0.909 195 R CB 1.391 31.739 30.300 0.079 0.000 1.195 195 R HN 0.545 nan 8.270 nan 0.000 0.438 196 L N 5.119 126.452 121.223 0.184 0.000 2.771 196 L HA 0.035 4.375 4.340 -0.000 0.000 0.278 196 L C -1.370 175.545 176.870 0.075 0.000 1.175 196 L CA 0.966 55.873 54.840 0.111 0.000 0.973 196 L CB 0.368 42.535 42.059 0.179 0.000 1.286 196 L HN 0.329 nan 8.230 nan 0.000 0.481 197 V N 7.140 127.073 119.914 0.032 0.000 2.555 197 V HA 0.573 4.692 4.120 -0.000 0.000 0.302 197 V C 0.292 176.402 176.094 0.028 0.000 1.038 197 V CA -0.449 61.866 62.300 0.025 0.000 0.887 197 V CB 1.576 33.403 31.823 0.006 0.000 0.991 197 V HN 0.827 nan 8.190 nan 0.000 0.434 198 I N 2.480 123.070 120.570 0.033 0.000 3.206 198 I HA 0.837 5.007 4.170 -0.000 0.000 0.313 198 I C -2.471 173.661 176.117 0.024 0.000 1.103 198 I CA -2.276 59.046 61.300 0.036 0.000 0.985 198 I CB 2.131 40.160 38.000 0.048 0.000 1.240 198 I HN 0.437 nan 8.210 nan 0.000 0.464 199 P HA 0.511 nan 4.420 nan 0.000 0.302 199 P C -2.789 174.522 177.300 0.019 0.000 1.307 199 P CA -1.671 61.441 63.100 0.019 0.000 0.754 199 P CB -0.734 30.977 31.700 0.018 0.000 1.298 200 P HA 0.199 nan 4.420 nan 0.000 0.280 200 P C -0.334 176.975 177.300 0.016 0.000 1.244 200 P CA 0.343 63.452 63.100 0.014 0.000 0.784 200 P CB 0.251 31.958 31.700 0.011 0.000 0.913 201 Q N -1.577 118.233 119.800 0.016 0.000 2.467 201 Q HA -0.055 4.285 4.340 -0.000 0.000 0.257 201 Q C -0.603 175.408 176.000 0.019 0.000 0.780 201 Q CA 0.813 56.625 55.803 0.016 0.000 1.193 201 Q CB -2.768 25.979 28.738 0.015 0.000 1.250 201 Q HN 0.709 nan 8.270 nan 0.000 0.715 202 T N -1.739 112.828 114.554 0.022 0.000 2.861 202 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 202 T C -2.629 172.087 174.700 0.028 0.000 1.003 202 T CA -1.878 60.239 62.100 0.028 0.000 0.977 202 T CB 2.420 71.311 68.868 0.037 0.000 0.996 202 T HN -0.244 nan 8.240 nan 0.000 0.448 203 P HA 0.108 nan 4.420 nan 0.000 0.263 203 P C -1.904 175.415 177.300 0.032 0.000 1.168 203 P CA -0.799 62.315 63.100 0.022 0.000 0.759 203 P CB 0.099 31.807 31.700 0.013 0.000 0.782 204 P HA 0.051 nan 4.420 nan 0.000 0.267 204 P C -0.093 177.234 177.300 0.045 0.000 1.289 204 P CA 0.392 63.516 63.100 0.039 0.000 0.866 204 P CB 0.380 32.098 31.700 0.030 0.000 1.309 205 T N -2.088 112.486 114.554 0.033 0.000 2.940 205 T HA 0.793 5.143 4.350 -0.000 0.000 0.288 205 T C -0.931 173.768 174.700 -0.002 0.000 1.033 205 T CA -0.936 61.180 62.100 0.026 0.000 1.033 205 T CB 2.094 70.971 68.868 0.014 0.000 1.079 205 T HN 0.020 nan 8.240 nan 0.000 0.496 206 A N 2.613 125.422 122.820 -0.019 0.000 2.402 206 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 206 A C -0.374 177.124 177.584 -0.144 0.000 1.051 206 A CA -1.000 50.968 52.037 -0.115 0.000 0.716 206 A CB 1.215 20.173 19.000 -0.069 0.000 1.223 206 A HN 0.694 nan 8.150 nan 0.000 0.425 207 R N 0.771 121.146 120.500 -0.208 0.000 2.491 207 R HA 0.491 4.831 4.340 -0.000 0.000 0.283 207 R C -0.968 175.236 176.300 -0.161 0.000 1.072 207 R CA -0.560 55.440 56.100 -0.166 0.000 1.048 207 R CB 0.773 30.982 30.300 -0.152 0.000 0.983 207 R HN 0.673 nan 8.270 nan 0.000 0.450 208 L N 3.628 124.807 121.223 -0.074 0.000 2.476 208 L HA 0.422 4.762 4.340 -0.000 0.000 0.269 208 L C -1.685 175.210 176.870 0.042 0.000 0.965 208 L CA -0.667 54.197 54.840 0.040 0.000 0.845 208 L CB 1.620 43.742 42.059 0.104 0.000 1.259 208 L HN 0.326 nan 8.230 nan 0.000 0.403 209 L N 4.396 125.675 121.223 0.092 0.000 2.332 209 L HA 0.791 5.131 4.340 -0.000 0.000 0.269 209 L C -0.310 176.522 176.870 -0.062 0.000 1.016 209 L CA -0.400 54.393 54.840 -0.078 0.000 0.809 209 L CB 1.703 43.636 42.059 -0.209 0.000 1.280 209 L HN 0.776 nan 8.230 nan 0.000 0.447 210 C N 1.541 120.593 119.300 -0.414 0.000 2.551 210 C HA 0.837 5.297 4.460 -0.000 0.000 0.332 210 C C -1.191 173.485 174.990 -0.524 0.000 1.139 210 C CA -0.573 58.231 59.018 -0.357 0.000 1.328 210 C CB -0.188 27.495 27.740 -0.093 0.000 1.903 210 C HN 0.521 nan 8.230 nan 0.000 0.459 211 F N 4.216 124.049 119.950 -0.195 0.000 2.631 211 F HA 0.871 5.398 4.527 -0.000 0.000 0.328 211 F C -0.061 175.692 175.800 -0.078 0.000 1.067 211 F CA -1.330 56.600 58.000 -0.116 0.000 0.969 211 F CB 1.225 40.136 39.000 -0.148 0.000 1.332 211 F HN 0.451 nan 8.300 nan 0.000 0.490 212 V N 1.010 120.973 119.914 0.081 0.000 2.808 212 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 212 V C -1.276 174.667 176.094 -0.252 0.000 1.099 212 V CA -0.253 61.908 62.300 -0.232 0.000 0.920 212 V CB 1.947 33.627 31.823 -0.238 0.000 1.014 212 V HN 1.113 nan 8.190 nan 0.000 0.425 213 S N 3.745 119.227 115.700 -0.364 0.000 2.596 213 S HA 0.833 5.303 4.470 -0.000 0.000 0.270 213 S C -0.232 174.138 174.600 -0.382 0.000 1.155 213 S CA -0.274 57.732 58.200 -0.323 0.000 0.827 213 S CB 1.418 64.481 63.200 -0.228 0.000 1.130 213 S HN 1.512 nan 8.310 nan 0.000 0.467 214 G N -0.324 108.227 108.800 -0.414 0.000 2.420 214 G HA2 0.502 4.462 3.960 -0.000 0.000 0.284 214 G HA3 0.502 4.462 3.960 -0.000 0.000 0.284 214 G C -0.167 174.659 174.900 -0.123 0.000 1.177 214 G CA -0.530 44.331 45.100 -0.398 0.000 0.841 214 G HN 0.920 nan 8.290 nan 0.000 0.527 215 C N 1.098 120.407 119.300 0.014 0.000 2.443 215 C HA 0.276 4.736 4.460 -0.000 0.000 0.369 215 C C 2.332 177.362 174.990 0.067 0.000 1.241 215 C CA -0.530 58.507 59.018 0.032 0.000 2.413 215 C CB 1.426 29.196 27.740 0.050 0.000 2.451 215 C HN 1.000 nan 8.230 nan 0.000 0.595 216 K N 0.945 121.364 120.400 0.032 0.000 2.277 216 K HA -0.306 4.014 4.320 -0.000 0.000 0.206 216 K C 1.093 177.716 176.600 0.039 0.000 1.044 216 K CA 2.720 59.023 56.287 0.027 0.000 0.932 216 K CB -0.289 32.218 32.500 0.012 0.000 0.726 216 K HN 0.725 nan 8.250 nan 0.000 0.473 217 D N 0.594 121.030 120.400 0.059 0.000 2.103 217 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 217 D C 0.410 176.734 176.300 0.040 0.000 0.978 217 D CA 0.153 54.179 54.000 0.044 0.000 0.829 217 D CB -0.213 40.635 40.800 0.081 0.000 0.981 217 D HN 0.262 nan 8.370 nan 0.000 0.464 218 F N 0.843 120.777 119.950 -0.028 0.000 2.626 218 F HA 0.158 4.685 4.527 -0.000 0.000 0.354 218 F C 0.017 175.790 175.800 -0.045 0.000 1.168 218 F CA 0.024 58.020 58.000 -0.007 0.000 1.368 218 F CB 0.432 39.441 39.000 0.014 0.000 1.092 218 F HN 0.094 nan 8.300 nan 0.000 0.612 219 C N 7.295 125.964 119.300 -1.053 0.000 3.199 219 C HA 0.572 5.032 4.460 -0.000 0.000 0.392 219 C C -1.770 172.751 174.990 -0.781 0.000 1.050 219 C CA -0.973 57.581 59.018 -0.772 0.000 1.222 219 C CB 0.106 27.621 27.740 -0.376 0.000 1.595 219 C HN 0.817 nan 8.230 nan 0.000 0.560 220 L N 5.109 125.984 121.223 -0.581 0.000 2.322 220 L HA 0.904 5.244 4.340 -0.000 0.000 0.269 220 L C 0.286 176.916 176.870 -0.401 0.000 1.012 220 L CA 0.117 54.702 54.840 -0.425 0.000 0.815 220 L CB 1.805 43.487 42.059 -0.628 0.000 1.295 220 L HN 0.938 nan 8.230 nan 0.000 0.438 221 R N 2.279 122.650 120.500 -0.215 0.000 2.747 221 R HA 0.700 5.040 4.340 -0.000 0.000 0.272 221 R C -1.108 175.294 176.300 0.171 0.000 1.032 221 R CA -1.091 54.950 56.100 -0.097 0.000 0.896 221 R CB 0.937 31.165 30.300 -0.120 0.000 1.253 221 R HN 0.375 nan 8.270 nan 0.000 0.461 222 M N 0.670 120.361 119.600 0.153 0.000 3.968 222 M HA -0.113 4.367 4.480 -0.000 0.000 0.158 222 M C -1.320 175.105 176.300 0.209 0.000 1.518 222 M CA 1.093 56.440 55.300 0.079 0.000 1.072 222 M CB -0.582 31.893 32.600 -0.209 0.000 1.340 222 M HN 0.899 nan 8.290 nan 0.000 0.278 223 A N 4.396 127.323 122.820 0.178 0.000 2.488 223 A HA 0.681 5.001 4.320 -0.000 0.000 0.249 223 A C 0.317 177.818 177.584 -0.139 0.000 1.083 223 A CA 0.709 52.682 52.037 -0.106 0.000 0.768 223 A CB 0.235 19.209 19.000 -0.044 0.000 1.017 223 A HN 1.064 nan 8.150 nan 0.000 0.496 224 R N 1.523 121.889 120.500 -0.223 0.000 2.716 224 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 224 R C -1.615 174.611 176.300 -0.123 0.000 1.028 224 R CA -0.834 55.189 56.100 -0.127 0.000 0.883 224 R CB 0.263 30.505 30.300 -0.097 0.000 1.250 224 R HN 0.368 nan 8.270 nan 0.000 0.465 225 D N 0.296 120.630 120.400 -0.110 0.000 2.341 225 D HA 0.169 4.809 4.640 -0.000 0.000 0.245 225 D C -0.413 175.691 176.300 -0.326 0.000 1.106 225 D CA 0.261 54.172 54.000 -0.149 0.000 0.905 225 D CB 1.534 42.287 40.800 -0.077 0.000 1.202 225 D HN 0.518 nan 8.370 nan 0.000 0.426 226 T N 0.414 114.611 114.554 -0.596 0.000 2.904 226 T HA 0.142 4.492 4.350 -0.000 0.000 0.290 226 T C 1.129 175.658 174.700 -0.284 0.000 1.018 226 T CA -0.376 61.306 62.100 -0.697 0.000 1.075 226 T CB 0.346 68.566 68.868 -1.080 0.000 0.986 226 T HN 0.490 nan 8.240 nan 0.000 0.523 227 N N 2.708 121.292 118.700 -0.194 0.000 2.397 227 N HA 0.099 4.839 4.740 -0.000 0.000 0.190 227 N C 0.983 176.463 175.510 -0.049 0.000 1.099 227 N CA 0.019 53.014 53.050 -0.091 0.000 0.876 227 N CB -0.209 38.240 38.487 -0.063 0.000 1.143 227 N HN 0.365 nan 8.380 nan 0.000 0.468 228 L N 0.678 121.874 121.223 -0.045 0.000 2.821 228 L HA 0.164 4.504 4.340 -0.000 0.000 0.254 228 L C -0.453 176.472 176.870 0.091 0.000 1.151 228 L CA 0.727 55.574 54.840 0.012 0.000 0.937 228 L CB -1.850 40.218 42.059 0.014 0.000 1.141 228 L HN 0.506 nan 8.230 nan 0.000 0.425 229 H N -0.756 118.283 119.070 -0.053 0.000 3.114 229 H HA 0.542 5.098 4.556 -0.000 0.000 0.325 229 H C -1.509 173.798 175.328 -0.035 0.000 1.206 229 H CA -1.101 54.929 56.048 -0.031 0.000 1.316 229 H CB 0.840 30.593 29.762 -0.014 0.000 1.981 229 H HN -0.146 nan 8.280 nan 0.000 0.527 230 L N 1.505 122.306 121.223 -0.703 0.000 2.322 230 L HA 0.619 4.959 4.340 -0.000 0.000 0.252 230 L C -1.240 175.358 176.870 -0.454 0.000 1.055 230 L CA -1.009 53.578 54.840 -0.422 0.000 0.849 230 L CB 1.663 43.599 42.059 -0.205 0.000 1.446 230 L HN 0.818 nan 8.230 nan 0.000 0.416 231 Q N 1.682 121.366 119.800 -0.192 0.000 2.295 231 Q HA 0.452 4.792 4.340 -0.000 0.000 0.259 231 Q C -1.620 174.341 176.000 -0.066 0.000 0.966 231 Q CA -0.141 55.597 55.803 -0.109 0.000 0.763 231 Q CB 2.029 30.746 28.738 -0.035 0.000 1.283 231 Q HN 0.886 nan 8.270 nan 0.000 0.445 232 S N 1.786 117.449 115.700 -0.061 0.000 2.474 232 S HA 0.820 5.290 4.470 -0.000 0.000 0.321 232 S C 0.219 174.804 174.600 -0.026 0.000 1.080 232 S CA 0.033 58.210 58.200 -0.038 0.000 1.106 232 S CB 1.346 64.523 63.200 -0.039 0.000 0.984 232 S HN 1.046 nan 8.310 nan 0.000 0.464 233 G N 1.881 110.671 108.800 -0.017 0.000 2.850 233 G HA2 0.352 4.312 3.960 -0.000 0.000 0.686 233 G HA3 0.352 4.312 3.960 -0.000 0.000 0.686 233 G C 0.193 175.089 174.900 -0.006 0.000 1.164 233 G CA -0.603 44.491 45.100 -0.010 0.000 0.826 233 G HN 1.796 nan 8.290 nan 0.000 0.586 234 A N 1.358 124.177 122.820 -0.002 0.000 2.521 234 A HA 0.522 4.842 4.320 -0.000 0.000 0.237 234 A C 0.713 178.301 177.584 0.005 0.000 1.087 234 A CA 0.924 52.962 52.037 0.003 0.000 0.777 234 A CB 0.160 19.161 19.000 0.002 0.000 1.035 234 A HN 1.499 nan 8.150 nan 0.000 0.510 235 I N 0.367 120.943 120.570 0.010 0.000 2.460 235 I HA 0.498 4.668 4.170 -0.000 0.000 0.298 235 I C 0.749 176.872 176.117 0.010 0.000 0.989 235 I CA 0.179 61.487 61.300 0.013 0.000 1.173 235 I CB 1.720 39.733 38.000 0.020 0.000 1.338 235 I HN 0.698 nan 8.210 nan 0.000 0.456 236 A N 6.094 128.919 122.820 0.009 0.000 2.363 236 A HA 0.548 4.868 4.320 -0.000 0.000 0.270 236 A C -0.044 177.544 177.584 0.007 0.000 1.121 236 A CA -0.476 51.565 52.037 0.007 0.000 0.800 236 A CB 0.227 19.230 19.000 0.006 0.000 1.052 236 A HN 0.753 nan 8.150 nan 0.000 0.493 237 Q N 0.000 119.803 119.800 0.005 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 237 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 237 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481