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 2fat_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPDI TAASLGQKVT ITcSASSXSV SYMHWYQQKS GTSPKPWIFE DATA SEQUENCE ISKLASGVPA RFSGSGSGTS YSLTISSMEA EDAAIYYcQQ WNYPXFTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N 1.966 122.522 120.570 -0.024 0.000 2.395 2 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 2 I C 0.157 176.264 176.117 -0.016 0.000 1.023 2 I CA -0.857 60.434 61.300 -0.015 0.000 1.350 2 I CB 1.566 39.553 38.000 -0.022 0.000 1.409 2 I HN 0.077 nan 8.210 nan 0.000 0.507 3 V N 7.566 127.481 119.914 0.002 0.000 2.459 3 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 3 V C 0.008 176.114 176.094 0.020 0.000 1.029 3 V CA -0.630 61.676 62.300 0.010 0.000 0.874 3 V CB 1.886 33.720 31.823 0.018 0.000 0.985 3 V HN 0.462 nan 8.190 nan 0.000 0.438 4 L N 5.017 126.254 121.223 0.023 0.000 2.280 4 L HA 0.576 4.916 4.340 -0.000 0.000 0.287 4 L C 0.142 177.044 176.870 0.053 0.000 1.023 4 L CA -0.293 54.565 54.840 0.030 0.000 0.819 4 L CB 1.882 43.946 42.059 0.009 0.000 1.212 4 L HN 0.780 nan 8.230 nan 0.000 0.420 5 T N -0.128 114.463 114.554 0.060 0.000 2.792 5 T HA 0.488 4.837 4.350 -0.000 0.000 0.280 5 T C -0.408 174.345 174.700 0.088 0.000 0.990 5 T CA -0.843 61.299 62.100 0.070 0.000 0.960 5 T CB 1.825 70.729 68.868 0.060 0.000 0.939 5 T HN 0.492 nan 8.240 nan 0.000 0.439 6 Q N 1.821 121.681 119.800 0.100 0.000 2.245 6 Q HA 0.667 5.006 4.340 -0.000 0.000 0.256 6 Q C -0.716 175.355 176.000 0.118 0.000 0.942 6 Q CA -0.801 55.081 55.803 0.132 0.000 0.896 6 Q CB 1.902 30.731 28.738 0.151 0.000 1.272 6 Q HN 0.769 nan 8.270 nan 0.000 0.442 7 S N 2.568 118.348 115.700 0.134 0.000 2.541 7 S HA 0.590 5.059 4.470 -0.000 0.000 0.280 7 S C -2.512 172.149 174.600 0.101 0.000 1.112 7 S CA -1.064 57.196 58.200 0.099 0.000 0.925 7 S CB 1.934 65.183 63.200 0.081 0.000 1.067 7 S HN 0.469 nan 8.310 nan 0.000 0.479 8 P HA 0.397 nan 4.420 nan 0.000 0.284 8 P C -0.079 177.255 177.300 0.058 0.000 1.292 8 P CA -0.366 62.767 63.100 0.056 0.000 0.800 8 P CB 0.943 32.667 31.700 0.039 0.000 1.188 9 D N -0.749 119.675 120.400 0.041 0.000 2.103 9 D HA 0.073 4.713 4.640 -0.000 0.000 0.199 9 D C 0.687 177.003 176.300 0.028 0.000 0.978 9 D CA 1.548 55.568 54.000 0.033 0.000 0.829 9 D CB 0.128 40.939 40.800 0.019 0.000 0.981 9 D HN 0.338 nan 8.370 nan 0.000 0.464 10 I N -1.064 119.520 120.570 0.023 0.000 2.686 10 I HA 0.258 4.428 4.170 -0.000 0.000 0.295 10 I C -0.409 175.728 176.117 0.032 0.000 1.114 10 I CA -0.461 60.854 61.300 0.025 0.000 1.038 10 I CB 2.799 40.800 38.000 0.001 0.000 1.238 10 I HN -0.301 nan 8.210 nan 0.000 0.420 11 T N 3.370 117.953 114.554 0.049 0.000 2.942 11 T HA 0.786 5.135 4.350 -0.000 0.000 0.327 11 T C -1.814 172.929 174.700 0.072 0.000 1.360 11 T CA -0.382 61.748 62.100 0.050 0.000 1.055 11 T CB 1.677 70.568 68.868 0.038 0.000 1.261 11 T HN 0.773 nan 8.240 nan 0.000 0.485 12 A N 2.056 124.924 122.820 0.079 0.000 2.374 12 A HA 1.005 5.325 4.320 -0.000 0.000 0.317 12 A C -0.436 177.192 177.584 0.073 0.000 1.094 12 A CA -0.355 51.747 52.037 0.108 0.000 0.765 12 A CB 1.410 20.519 19.000 0.182 0.000 1.268 12 A HN 1.449 nan 8.150 nan 0.000 0.438 13 A N 0.959 123.812 122.820 0.056 0.000 2.475 13 A HA 0.764 5.083 4.320 -0.000 0.000 0.301 13 A C -0.038 177.552 177.584 0.010 0.000 1.059 13 A CA -0.426 51.625 52.037 0.023 0.000 0.710 13 A CB 1.151 20.150 19.000 -0.002 0.000 1.288 13 A HN 0.968 nan 8.150 nan 0.000 0.408 14 S N 0.733 116.431 115.700 -0.002 0.000 2.603 14 S HA 0.461 4.931 4.470 -0.000 0.000 0.268 14 S C 0.287 174.870 174.600 -0.028 0.000 1.317 14 S CA -0.492 57.697 58.200 -0.019 0.000 1.012 14 S CB 0.355 63.545 63.200 -0.017 0.000 0.926 14 S HN 0.540 nan 8.310 nan 0.000 0.539 15 L N 1.895 123.097 121.223 -0.035 0.000 2.525 15 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 15 L C 1.582 178.431 176.870 -0.034 0.000 1.218 15 L CA 0.507 55.327 54.840 -0.034 0.000 0.878 15 L CB -0.486 41.553 42.059 -0.034 0.000 1.127 15 L HN 1.064 nan 8.230 nan 0.000 0.492 16 G N 1.725 110.501 108.800 -0.040 0.000 2.179 16 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.260 16 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.260 16 G C 0.212 175.084 174.900 -0.047 0.000 0.977 16 G CA 0.269 45.344 45.100 -0.042 0.000 0.641 16 G HN 0.644 nan 8.290 nan 0.000 0.533 17 Q N 0.428 120.199 119.800 -0.047 0.000 2.260 17 Q HA 0.536 4.876 4.340 -0.000 0.000 0.242 17 Q C 0.278 176.237 176.000 -0.067 0.000 0.932 17 Q CA -0.570 55.204 55.803 -0.047 0.000 0.891 17 Q CB 0.577 29.294 28.738 -0.034 0.000 1.222 17 Q HN 0.328 nan 8.270 nan 0.000 0.453 18 K N 1.946 122.308 120.400 -0.064 0.000 2.205 18 K HA 0.406 4.726 4.320 -0.000 0.000 0.279 18 K C -1.515 175.037 176.600 -0.081 0.000 1.027 18 K CA -0.451 55.787 56.287 -0.082 0.000 0.932 18 K CB 0.952 33.411 32.500 -0.069 0.000 1.032 18 K HN 0.417 nan 8.250 nan 0.000 0.466 19 V N 2.760 122.608 119.914 -0.109 0.000 2.760 19 V HA 0.386 4.505 4.120 -0.000 0.000 0.309 19 V C -0.931 175.089 176.094 -0.123 0.000 1.077 19 V CA -0.784 61.455 62.300 -0.103 0.000 0.910 19 V CB 2.374 34.131 31.823 -0.109 0.000 1.008 19 V HN 0.902 nan 8.190 nan 0.000 0.424 20 T N 5.483 119.981 114.554 -0.093 0.000 2.921 20 T HA 0.702 5.052 4.350 -0.000 0.000 0.297 20 T C -0.639 174.023 174.700 -0.064 0.000 1.013 20 T CA -0.288 61.755 62.100 -0.096 0.000 0.990 20 T CB 1.392 70.222 68.868 -0.063 0.000 1.023 20 T HN 0.691 nan 8.240 nan 0.000 0.447 21 I N 0.264 120.786 120.570 -0.081 0.000 2.740 21 I HA 0.910 5.080 4.170 -0.000 0.000 0.303 21 I C -0.111 176.079 176.117 0.121 0.000 1.044 21 I CA -0.950 60.360 61.300 0.016 0.000 1.064 21 I CB 2.516 40.527 38.000 0.019 0.000 1.249 21 I HN 0.651 nan 8.210 nan 0.000 0.433 22 T N 0.911 115.599 114.554 0.224 0.000 2.916 22 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 22 T C -0.933 173.996 174.700 0.382 0.000 1.055 22 T CA -0.783 61.507 62.100 0.316 0.000 1.009 22 T CB 1.620 70.597 68.868 0.182 0.000 1.118 22 T HN 0.922 nan 8.240 nan 0.000 0.497 23 c N 2.167 120.996 118.600 0.383 0.000 2.381 23 c HA 0.759 5.329 4.570 -0.000 0.000 0.328 23 c C -0.457 173.757 174.090 0.207 0.000 1.190 23 c CA -0.284 56.177 56.329 0.219 0.000 1.369 23 c CB 0.065 42.586 42.510 0.017 0.000 2.029 23 c HN 0.970 nan 8.230 nan 0.000 0.448 24 S N 4.008 119.792 115.700 0.141 0.000 2.437 24 S HA 0.761 5.230 4.470 -0.000 0.000 0.305 24 S C -0.045 174.615 174.600 0.099 0.000 1.109 24 S CA -0.376 57.898 58.200 0.123 0.000 1.099 24 S CB 1.518 64.771 63.200 0.088 0.000 1.004 24 S HN 1.148 nan 8.310 nan 0.000 0.475 25 A N 2.123 125.010 122.820 0.113 0.000 2.274 25 A HA 0.517 4.837 4.320 -0.000 0.000 0.309 25 A C 1.269 178.888 177.584 0.058 0.000 1.226 25 A CA -0.586 51.499 52.037 0.080 0.000 0.853 25 A CB 0.270 19.332 19.000 0.103 0.000 1.146 25 A HN 0.933 nan 8.150 nan 0.000 0.518 26 S N 1.652 117.376 115.700 0.040 0.000 2.440 26 S HA -0.031 4.438 4.470 -0.000 0.000 0.238 26 S C 0.965 175.583 174.600 0.029 0.000 1.010 26 S CA 1.428 59.647 58.200 0.031 0.000 0.972 26 S CB -0.270 62.944 63.200 0.022 0.000 0.774 26 S HN 1.081 nan 8.310 nan 0.000 0.501 30 V N 1.903 121.880 119.914 0.105 0.000 2.841 30 V HA 0.747 4.866 4.120 -0.000 0.000 0.310 30 V C 0.859 176.957 176.094 0.008 0.000 1.090 30 V CA -0.323 62.041 62.300 0.106 0.000 0.930 30 V CB 1.400 33.276 31.823 0.088 0.000 1.014 30 V HN 0.777 nan 8.190 nan 0.000 0.425 31 S N 1.738 117.382 115.700 -0.093 0.000 2.371 31 S HA 0.176 4.646 4.470 -0.000 0.000 0.224 31 S C -0.074 173.860 174.600 -1.110 0.000 1.029 31 S CA 1.523 59.393 58.200 -0.549 0.000 0.978 31 S CB -0.351 62.542 63.200 -0.512 0.000 0.833 31 S HN 0.800 nan 8.310 nan 0.000 0.466 32 Y N -0.941 118.796 120.300 -0.937 0.000 2.562 32 Y HA 0.676 5.225 4.550 -0.000 0.000 0.345 32 Y C -0.499 175.033 175.900 -0.613 0.000 1.045 32 Y CA -1.155 56.486 58.100 -0.765 0.000 1.028 32 Y CB 1.416 39.324 38.460 -0.920 0.000 1.297 32 Y HN -0.031 nan 8.280 nan 0.000 0.463 33 M N 1.534 120.899 119.600 -0.392 0.000 2.457 33 M HA 0.469 4.949 4.480 -0.000 0.000 0.300 33 M C -1.677 174.566 176.300 -0.094 0.000 1.141 33 M CA -0.456 54.572 55.300 -0.453 0.000 0.901 33 M CB 1.491 33.557 32.600 -0.890 0.000 1.687 33 M HN 0.748 nan 8.290 nan 0.000 0.449 34 H N 1.355 120.393 119.070 -0.054 0.000 2.616 34 H HA 0.666 5.221 4.556 -0.000 0.000 0.353 34 H C -1.644 173.633 175.328 -0.086 0.000 1.170 34 H CA -0.664 55.421 56.048 0.061 0.000 1.212 34 H CB 1.592 31.426 29.762 0.120 0.000 1.653 34 H HN 0.663 nan 8.280 nan 0.000 0.537 35 W N 0.954 122.331 121.300 0.128 0.000 2.915 35 W HA 0.401 5.060 4.660 -0.000 0.000 0.337 35 W C -1.464 175.045 176.519 -0.016 0.000 1.102 35 W CA -0.542 56.923 57.345 0.199 0.000 1.224 35 W CB 1.072 30.702 29.460 0.282 0.000 1.416 35 W HN 0.427 nan 8.180 nan 0.000 0.503 36 Y N 0.834 121.512 120.300 0.631 0.000 2.536 36 Y HA 0.442 4.992 4.550 -0.000 0.000 0.347 36 Y C -0.180 175.852 175.900 0.220 0.000 1.000 36 Y CA -1.429 56.936 58.100 0.443 0.000 1.051 36 Y CB 2.271 40.950 38.460 0.366 0.000 1.259 36 Y HN 0.296 nan 8.280 nan 0.000 0.468 37 Q N 2.609 122.445 119.800 0.060 0.000 2.331 37 Q HA 0.393 4.733 4.340 -0.000 0.000 0.267 37 Q C -1.585 174.245 176.000 -0.283 0.000 1.006 37 Q CA -0.794 54.678 55.803 -0.551 0.000 0.818 37 Q CB 1.938 29.833 28.738 -1.405 0.000 1.276 37 Q HN 0.828 nan 8.270 nan 0.000 0.450 38 Q N 3.595 123.230 119.800 -0.275 0.000 2.323 38 Q HA 0.417 4.757 4.340 -0.000 0.000 0.271 38 Q C -1.602 174.305 176.000 -0.156 0.000 1.048 38 Q CA -0.613 55.121 55.803 -0.114 0.000 0.792 38 Q CB 1.717 30.489 28.738 0.057 0.000 1.280 38 Q HN 0.497 nan 8.270 nan 0.000 0.441 39 K N 1.731 122.067 120.400 -0.108 0.000 2.221 39 K HA 0.304 4.624 4.320 -0.000 0.000 0.258 39 K C -0.496 176.083 176.600 -0.034 0.000 0.944 39 K CA -0.641 55.597 56.287 -0.082 0.000 0.823 39 K CB 1.762 34.217 32.500 -0.075 0.000 1.113 39 K HN 0.851 nan 8.250 nan 0.000 0.431 40 S N 0.905 116.595 115.700 -0.016 0.000 2.953 40 S HA -0.062 4.408 4.470 -0.000 0.000 0.348 40 S C 1.146 175.746 174.600 0.001 0.000 1.215 40 S CA 0.446 58.649 58.200 0.005 0.000 1.019 40 S CB -0.277 62.935 63.200 0.020 0.000 0.726 40 S HN 1.005 nan 8.310 nan 0.000 0.503 41 G N 1.969 110.771 108.800 0.003 0.000 2.155 41 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 41 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 41 G C 0.255 175.151 174.900 -0.007 0.000 0.983 41 G CA 0.775 45.874 45.100 -0.001 0.000 0.676 41 G HN 2.044 nan 8.290 nan 0.000 0.528 42 T N -2.259 112.288 114.554 -0.011 0.000 2.901 42 T HA 0.783 5.133 4.350 -0.000 0.000 0.293 42 T C 0.282 174.970 174.700 -0.019 0.000 1.084 42 T CA 0.427 62.520 62.100 -0.011 0.000 1.008 42 T CB 1.813 70.676 68.868 -0.007 0.000 1.170 42 T HN 1.451 nan 8.240 nan 0.000 0.509 43 S N 0.815 116.506 115.700 -0.015 0.000 2.592 43 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 43 S C -2.678 171.917 174.600 -0.007 0.000 1.326 43 S CA -1.038 57.146 58.200 -0.026 0.000 1.024 43 S CB -0.334 62.855 63.200 -0.019 0.000 0.921 43 S HN 0.645 nan 8.310 nan 0.000 0.527 44 P HA 0.230 nan 4.420 nan 0.000 0.268 44 P C -0.797 176.592 177.300 0.150 0.000 1.205 44 P CA -0.143 62.980 63.100 0.039 0.000 0.771 44 P CB 0.303 31.956 31.700 -0.079 0.000 0.858 45 K N 3.926 124.470 120.400 0.239 0.000 2.270 45 K HA 0.442 4.762 4.320 -0.000 0.000 0.255 45 K C -2.573 174.322 176.600 0.491 0.000 0.936 45 K CA -2.283 54.196 56.287 0.319 0.000 0.809 45 K CB 1.182 33.867 32.500 0.309 0.000 1.131 45 K HN 0.239 nan 8.250 nan 0.000 0.427 46 P HA -0.076 nan 4.420 nan 0.000 0.264 46 P C -0.374 177.111 177.300 0.310 0.000 1.193 46 P CA 0.090 63.328 63.100 0.230 0.000 0.763 46 P CB 0.519 32.293 31.700 0.124 0.000 0.810 47 W N 4.071 125.331 121.300 -0.068 0.000 3.614 47 W HA 0.292 4.952 4.660 -0.000 0.000 0.229 47 W C -0.058 176.471 176.519 0.017 0.000 0.916 47 W CA 0.168 57.497 57.345 -0.026 0.000 2.162 47 W CB 0.519 29.993 29.460 0.024 0.000 1.061 47 W HN 0.137 nan 8.180 nan 0.000 0.704 48 I N 1.303 122.037 120.570 0.275 0.000 2.608 48 I HA 0.285 4.455 4.170 -0.000 0.000 0.295 48 I C -0.983 175.312 176.117 0.297 0.000 1.049 48 I CA -1.041 60.382 61.300 0.205 0.000 1.063 48 I CB 2.014 40.168 38.000 0.256 0.000 1.248 48 I HN -0.193 nan 8.210 nan 0.000 0.424 49 F N 1.651 121.662 119.950 0.101 0.000 2.588 49 F HA 0.562 5.089 4.527 -0.000 0.000 0.314 49 F C 0.150 176.096 175.800 0.243 0.000 1.069 49 F CA -0.974 57.095 58.000 0.115 0.000 0.931 49 F CB 1.146 40.037 39.000 -0.181 0.000 1.260 49 F HN 0.611 nan 8.300 nan 0.000 0.465 50 E N 3.602 124.160 120.200 0.598 0.000 2.297 50 E HA -0.284 4.066 4.350 -0.000 0.000 0.228 50 E C 0.515 177.277 176.600 0.270 0.000 1.213 50 E CA 1.064 57.663 56.400 0.331 0.000 0.712 50 E CB -1.336 28.450 29.700 0.144 0.000 1.202 50 E HN 0.895 nan 8.360 nan 0.000 0.376 51 I N -3.166 117.577 120.570 0.288 0.000 4.538 51 I HA -0.465 3.705 4.170 -0.000 0.000 0.053 51 I C 1.471 177.722 176.117 0.224 0.000 0.613 51 I CA 2.222 63.700 61.300 0.296 0.000 0.944 51 I CB -1.660 36.519 38.000 0.298 0.000 0.852 51 I HN 0.441 nan 8.210 nan 0.000 0.162 52 S N -0.140 115.605 115.700 0.074 0.000 2.733 52 S HA 0.331 4.801 4.470 -0.000 0.000 0.247 52 S C 0.254 174.757 174.600 -0.162 0.000 1.043 52 S CA -0.554 57.636 58.200 -0.016 0.000 1.066 52 S CB 0.340 63.540 63.200 -0.001 0.000 1.045 52 S HN 0.355 nan 8.310 nan 0.000 0.586 53 K N 1.996 122.166 120.400 -0.383 0.000 2.258 53 K HA 0.436 4.756 4.320 -0.000 0.000 0.284 53 K C -0.739 175.497 176.600 -0.606 0.000 1.051 53 K CA -0.345 55.532 56.287 -0.684 0.000 0.923 53 K CB 1.172 32.814 32.500 -1.430 0.000 1.046 53 K HN 0.300 nan 8.250 nan 0.000 0.474 54 L N 2.959 123.994 121.223 -0.312 0.000 2.331 54 L HA 0.229 4.569 4.340 -0.000 0.000 0.278 54 L C 0.664 177.522 176.870 -0.020 0.000 1.106 54 L CA -0.500 54.228 54.840 -0.186 0.000 0.824 54 L CB 1.005 42.961 42.059 -0.172 0.000 1.142 54 L HN 0.728 nan 8.230 nan 0.000 0.443 55 A N 2.891 125.725 122.820 0.023 0.000 2.313 55 A HA 0.288 4.608 4.320 -0.000 0.000 0.261 55 A C 0.416 177.963 177.584 -0.061 0.000 1.090 55 A CA -0.252 51.854 52.037 0.114 0.000 0.807 55 A CB 0.683 19.720 19.000 0.061 0.000 1.055 55 A HN 0.676 nan 8.150 nan 0.000 0.492 56 S N -0.591 115.090 115.700 -0.030 0.000 2.560 56 S HA 0.414 4.884 4.470 -0.000 0.000 0.284 56 S C 1.313 175.846 174.600 -0.111 0.000 1.327 56 S CA 1.009 59.174 58.200 -0.058 0.000 1.055 56 S CB -0.101 63.081 63.200 -0.029 0.000 0.868 56 S HN 2.476 nan 8.310 nan 0.000 0.506 57 G N 2.416 111.144 108.800 -0.121 0.000 2.157 57 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.248 57 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.248 57 G C -0.106 174.614 174.900 -0.300 0.000 0.979 57 G CA 0.070 45.092 45.100 -0.130 0.000 0.650 57 G HN 1.078 nan 8.290 nan 0.000 0.529 58 V N 1.701 121.347 119.914 -0.448 0.000 2.384 58 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 58 V C -1.511 174.401 176.094 -0.302 0.000 1.020 58 V CA -1.642 60.207 62.300 -0.750 0.000 0.850 58 V CB 1.616 32.734 31.823 -1.175 0.000 0.987 58 V HN 0.146 nan 8.190 nan 0.000 0.436 59 P HA 0.184 nan 4.420 nan 0.000 0.269 59 P C 0.732 178.112 177.300 0.134 0.000 1.209 59 P CA -0.177 62.983 63.100 0.099 0.000 0.776 59 P CB 0.824 32.663 31.700 0.232 0.000 0.876 60 A N 3.468 126.324 122.820 0.059 0.000 2.125 60 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 60 A C 1.886 179.488 177.584 0.030 0.000 1.156 60 A CA 1.346 53.402 52.037 0.032 0.000 0.671 60 A CB -0.876 18.127 19.000 0.004 0.000 0.794 60 A HN 0.695 nan 8.150 nan 0.000 0.459 61 R N -1.926 118.588 120.500 0.022 0.000 2.285 61 R HA 0.071 4.411 4.340 -0.000 0.000 0.213 61 R C -0.362 175.831 176.300 -0.179 0.000 1.068 61 R CA 0.346 56.386 56.100 -0.100 0.000 1.004 61 R CB -0.459 29.738 30.300 -0.173 0.000 0.873 61 R HN 0.338 nan 8.270 nan 0.000 0.467 62 F N 1.545 121.478 119.950 -0.028 0.000 2.379 62 F HA 0.350 4.877 4.527 -0.000 0.000 0.332 62 F C 0.561 176.311 175.800 -0.083 0.000 1.096 62 F CA -0.134 57.844 58.000 -0.037 0.000 1.105 62 F CB 1.699 40.703 39.000 0.006 0.000 1.189 62 F HN 0.115 nan 8.300 nan 0.000 0.515 63 S N 0.741 116.494 115.700 0.088 0.000 2.565 63 S HA 0.873 5.343 4.470 -0.000 0.000 0.269 63 S C -0.905 173.669 174.600 -0.044 0.000 1.153 63 S CA -0.781 57.420 58.200 0.001 0.000 0.835 63 S CB 1.592 64.775 63.200 -0.028 0.000 1.122 63 S HN 1.004 nan 8.310 nan 0.000 0.462 64 G N 0.283 109.062 108.800 -0.036 0.000 2.571 64 G HA2 0.770 4.730 3.960 -0.000 0.000 0.304 64 G HA3 0.770 4.730 3.960 -0.000 0.000 0.304 64 G C -0.728 174.202 174.900 0.051 0.000 1.314 64 G CA -0.331 44.757 45.100 -0.021 0.000 0.975 64 G HN 1.664 nan 8.290 nan 0.000 0.485 65 S N -0.621 115.141 115.700 0.103 0.000 2.671 65 S HA 0.979 5.448 4.470 -0.000 0.000 0.277 65 S C -0.045 174.635 174.600 0.133 0.000 1.165 65 S CA -0.012 58.242 58.200 0.091 0.000 0.822 65 S CB 1.762 64.974 63.200 0.019 0.000 1.150 65 S HN 2.621 nan 8.310 nan 0.000 0.479 66 G N -0.292 108.502 108.800 -0.010 0.000 2.354 66 G HA2 0.455 4.415 3.960 -0.000 0.000 0.582 66 G HA3 0.455 4.415 3.960 -0.000 0.000 0.582 66 G C -0.894 173.733 174.900 -0.454 0.000 1.316 66 G CA -0.168 44.755 45.100 -0.294 0.000 0.995 66 G HN 1.642 nan 8.290 nan 0.000 0.573 67 S N -1.575 113.602 115.700 -0.871 0.000 2.633 67 S HA 0.810 5.280 4.470 -0.000 0.000 0.271 67 S C 0.888 175.194 174.600 -0.491 0.000 1.112 67 S CA 1.005 58.889 58.200 -0.526 0.000 0.828 67 S CB 0.910 63.967 63.200 -0.240 0.000 1.086 67 S HN 2.895 nan 8.310 nan 0.000 0.461 68 G N 1.906 110.605 108.800 -0.169 0.000 2.620 68 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.315 68 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.315 68 G C 0.916 175.836 174.900 0.032 0.000 1.179 68 G CA 1.850 46.910 45.100 -0.067 0.000 0.971 68 G HN 1.814 nan 8.290 nan 0.000 0.544 69 T N -2.702 111.839 114.554 -0.021 0.000 3.054 69 T HA 0.610 4.960 4.350 -0.000 0.000 0.255 69 T C 0.647 175.384 174.700 0.062 0.000 1.035 69 T CA 1.296 63.433 62.100 0.062 0.000 0.941 69 T CB 0.554 69.442 68.868 0.033 0.000 1.026 69 T HN 1.339 nan 8.240 nan 0.000 0.533 70 S N 0.262 115.888 115.700 -0.123 0.000 2.614 70 S HA 0.713 5.183 4.470 -0.000 0.000 0.288 70 S C -1.936 172.472 174.600 -0.320 0.000 1.137 70 S CA -0.695 57.461 58.200 -0.073 0.000 0.992 70 S CB 0.846 64.014 63.200 -0.053 0.000 1.026 70 S HN 0.350 nan 8.310 nan 0.000 0.486 71 Y N 1.203 121.585 120.300 0.137 0.000 2.605 71 Y HA 0.721 5.271 4.550 -0.000 0.000 0.343 71 Y C 0.340 176.442 175.900 0.337 0.000 1.036 71 Y CA -0.640 57.597 58.100 0.228 0.000 1.065 71 Y CB 2.238 40.867 38.460 0.280 0.000 1.288 71 Y HN 0.706 nan 8.280 nan 0.000 0.481 72 S N 1.136 117.113 115.700 0.462 0.000 2.579 72 S HA 0.778 5.248 4.470 -0.000 0.000 0.272 72 S C -1.943 172.598 174.600 -0.098 0.000 1.141 72 S CA -0.883 57.455 58.200 0.230 0.000 0.843 72 S CB 1.893 65.142 63.200 0.081 0.000 1.122 72 S HN 0.797 nan 8.310 nan 0.000 0.468 73 L N 1.385 122.322 121.223 -0.477 0.000 2.362 73 L HA 0.821 5.161 4.340 -0.000 0.000 0.275 73 L C -1.303 175.356 176.870 -0.353 0.000 0.998 73 L CA -0.010 54.416 54.840 -0.690 0.000 0.820 73 L CB 2.058 43.297 42.059 -1.367 0.000 1.270 73 L HN 0.936 nan 8.230 nan 0.000 0.415 74 T N 5.562 119.984 114.554 -0.220 0.000 2.876 74 T HA 0.590 4.940 4.350 -0.000 0.000 0.289 74 T C -0.533 174.042 174.700 -0.208 0.000 1.014 74 T CA -0.327 61.665 62.100 -0.179 0.000 0.986 74 T CB 1.671 70.463 68.868 -0.127 0.000 1.021 74 T HN 0.405 nan 8.240 nan 0.000 0.458 75 I N 2.445 122.846 120.570 -0.281 0.000 2.382 75 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 75 I C 1.565 177.519 176.117 -0.272 0.000 1.002 75 I CA -0.702 60.334 61.300 -0.440 0.000 1.135 75 I CB 1.949 39.624 38.000 -0.542 0.000 1.288 75 I HN 0.802 nan 8.210 nan 0.000 0.448 76 S N 3.085 118.645 115.700 -0.234 0.000 2.382 76 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 76 S C 0.905 175.425 174.600 -0.133 0.000 1.027 76 S CA 0.654 58.764 58.200 -0.149 0.000 0.991 76 S CB 0.015 63.145 63.200 -0.117 0.000 0.823 76 S HN 0.618 nan 8.310 nan 0.000 0.469 77 S N 0.415 116.019 115.700 -0.160 0.000 2.737 77 S HA 0.530 5.000 4.470 -0.000 0.000 0.269 77 S C -0.736 173.784 174.600 -0.133 0.000 1.150 77 S CA -0.719 57.410 58.200 -0.119 0.000 1.077 77 S CB 0.752 63.902 63.200 -0.084 0.000 1.075 77 S HN 0.434 nan 8.310 nan 0.000 0.476 78 M N 4.415 123.947 119.600 -0.113 0.000 2.260 78 M HA 0.286 4.766 4.480 -0.000 0.000 0.348 78 M C -0.277 175.993 176.300 -0.050 0.000 1.342 78 M CA 1.280 56.526 55.300 -0.090 0.000 1.040 78 M CB -0.030 32.533 32.600 -0.060 0.000 1.810 78 M HN 0.655 nan 8.290 nan 0.000 0.453 79 E N 2.989 123.176 120.200 -0.022 0.000 2.288 79 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 79 E C 0.434 177.055 176.600 0.035 0.000 0.885 79 E CA -0.281 56.124 56.400 0.010 0.000 0.767 79 E CB 1.545 31.262 29.700 0.029 0.000 1.220 79 E HN 0.844 nan 8.360 nan 0.000 0.427 80 A N 2.505 125.337 122.820 0.020 0.000 1.915 80 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 80 A C 1.743 179.355 177.584 0.046 0.000 1.198 80 A CA 2.287 54.334 52.037 0.016 0.000 0.647 80 A CB -0.721 18.277 19.000 -0.003 0.000 0.825 80 A HN 0.793 nan 8.150 nan 0.000 0.456 81 E N -0.543 119.700 120.200 0.072 0.000 2.472 81 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 81 E C 0.052 176.743 176.600 0.152 0.000 1.046 81 E CA 1.166 57.626 56.400 0.100 0.000 0.871 81 E CB -0.368 29.405 29.700 0.123 0.000 0.806 81 E HN 0.580 nan 8.360 nan 0.000 0.533 82 D N 1.382 121.893 120.400 0.185 0.000 2.349 82 D HA 0.109 4.749 4.640 -0.000 0.000 0.215 82 D C 0.341 176.784 176.300 0.240 0.000 1.016 82 D CA 0.367 54.547 54.000 0.300 0.000 0.870 82 D CB 0.270 41.248 40.800 0.297 0.000 0.917 82 D HN 0.246 nan 8.370 nan 0.000 0.524 83 A N 0.805 123.701 122.820 0.127 0.000 2.491 83 A HA 0.519 4.839 4.320 -0.000 0.000 0.261 83 A C 0.431 178.033 177.584 0.030 0.000 1.101 83 A CA 0.410 52.504 52.037 0.095 0.000 0.772 83 A CB 0.058 19.087 19.000 0.049 0.000 1.043 83 A HN 0.209 nan 8.150 nan 0.000 0.501 84 A N 2.458 125.284 122.820 0.010 0.000 2.410 84 A HA 0.607 4.927 4.320 -0.000 0.000 0.300 84 A C -1.111 176.338 177.584 -0.226 0.000 1.077 84 A CA -0.641 51.285 52.037 -0.185 0.000 0.610 84 A CB 0.095 18.833 19.000 -0.436 0.000 1.371 84 A HN 0.803 nan 8.150 nan 0.000 0.510 85 I N 0.478 120.838 120.570 -0.351 0.000 2.359 85 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 85 I C -1.332 174.454 176.117 -0.553 0.000 0.987 85 I CA -0.377 60.725 61.300 -0.331 0.000 1.225 85 I CB 1.263 39.081 38.000 -0.303 0.000 1.366 85 I HN 0.565 nan 8.210 nan 0.000 0.466 86 Y N 5.117 125.299 120.300 -0.195 0.000 2.341 86 Y HA 0.488 5.038 4.550 -0.000 0.000 0.338 86 Y C -0.774 175.131 175.900 0.008 0.000 0.965 86 Y CA -0.569 57.534 58.100 0.006 0.000 1.108 86 Y CB 1.375 39.924 38.460 0.148 0.000 1.180 86 Y HN 0.332 nan 8.280 nan 0.000 0.458 87 Y N 1.950 122.516 120.300 0.442 0.000 2.393 87 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 87 Y C 0.249 176.346 175.900 0.327 0.000 0.988 87 Y CA -1.393 56.921 58.100 0.356 0.000 1.078 87 Y CB 1.218 39.854 38.460 0.293 0.000 1.203 87 Y HN 0.717 nan 8.280 nan 0.000 0.453 88 c N 1.562 120.223 118.600 0.102 0.000 2.362 88 c HA 0.804 5.374 4.570 -0.000 0.000 0.363 88 c C -0.450 173.636 174.090 -0.006 0.000 1.220 88 c CA -0.719 55.344 56.329 -0.444 0.000 2.379 88 c CB 1.094 43.007 42.510 -0.995 0.000 2.351 88 c HN 0.898 nan 8.230 nan 0.000 0.582 89 Q N 0.575 120.320 119.800 -0.092 0.000 2.309 89 Q HA 0.281 4.620 4.340 -0.000 0.000 0.273 89 Q C -1.240 174.658 176.000 -0.170 0.000 1.040 89 Q CA -0.201 55.533 55.803 -0.115 0.000 0.834 89 Q CB 1.841 30.555 28.738 -0.039 0.000 1.345 89 Q HN 0.941 nan 8.270 nan 0.000 0.414 90 Q N 3.543 123.225 119.800 -0.198 0.000 2.300 90 Q HA -0.018 4.321 4.340 -0.000 0.000 0.280 90 Q C 0.674 176.618 176.000 -0.093 0.000 1.033 90 Q CA 0.048 55.769 55.803 -0.138 0.000 0.903 90 Q CB 0.448 29.079 28.738 -0.178 0.000 1.195 90 Q HN 0.821 nan 8.270 nan 0.000 0.386 91 W N 5.513 126.612 121.300 -0.335 0.000 2.525 91 W HA -0.057 4.603 4.660 -0.000 0.000 0.259 91 W C -0.459 176.016 176.519 -0.073 0.000 1.253 91 W CA 0.377 57.528 57.345 -0.324 0.000 1.262 91 W CB -0.650 28.611 29.460 -0.331 0.000 1.122 91 W HN 0.588 nan 8.180 nan 0.000 0.607 92 N N -0.492 117.669 118.700 -0.899 0.000 2.701 92 N HA 0.133 4.873 4.740 -0.000 0.000 0.290 92 N C -1.219 173.391 175.510 -1.501 0.000 1.338 92 N CA -1.288 51.051 53.050 -1.184 0.000 0.799 92 N CB 0.170 37.870 38.487 -1.312 0.000 1.491 92 N HN -0.037 nan 8.380 nan 0.000 0.540 93 Y N 1.483 120.763 120.300 -1.700 0.000 2.904 93 Y HA 0.066 4.615 4.550 -0.000 0.000 0.336 93 Y C -1.961 173.541 175.900 -0.664 0.000 1.263 93 Y CA -0.104 57.243 58.100 -1.255 0.000 1.547 93 Y CB 0.291 38.428 38.460 -0.538 0.000 1.272 93 Y HN 0.475 nan 8.280 nan 0.000 0.596 97 T N 1.877 116.278 114.554 -0.256 0.000 2.928 97 T HA 0.292 4.642 4.350 -0.000 0.000 0.305 97 T C -0.100 174.455 174.700 -0.242 0.000 1.035 97 T CA 0.673 62.663 62.100 -0.183 0.000 1.145 97 T CB 0.517 69.313 68.868 -0.120 0.000 0.963 97 T HN 0.004 nan 8.240 nan 0.000 0.545 98 F N 0.673 120.611 119.950 -0.020 0.000 2.440 98 F HA 0.594 5.121 4.527 -0.000 0.000 0.328 98 F C 1.214 177.036 175.800 0.036 0.000 1.070 98 F CA -0.786 57.215 58.000 0.002 0.000 1.011 98 F CB 0.899 39.857 39.000 -0.070 0.000 1.226 98 F HN 0.660 nan 8.300 nan 0.000 0.491 99 G N -0.161 108.813 108.800 0.290 0.000 2.580 99 G HA2 0.395 4.355 3.960 -0.000 0.000 0.278 99 G HA3 0.395 4.355 3.960 -0.000 0.000 0.278 99 G C 0.912 175.995 174.900 0.304 0.000 1.212 99 G CA -0.358 44.867 45.100 0.207 0.000 0.939 99 G HN 0.918 nan 8.290 nan 0.000 0.513 100 G N -1.373 107.556 108.800 0.215 0.000 2.679 100 G HA2 0.459 4.419 3.960 -0.000 0.000 0.212 100 G HA3 0.459 4.419 3.960 -0.000 0.000 0.212 100 G C 1.016 176.044 174.900 0.214 0.000 1.137 100 G CA 0.979 46.209 45.100 0.218 0.000 0.787 100 G HN 1.956 nan 8.290 nan 0.000 0.534 101 G N -1.798 107.086 108.800 0.141 0.000 2.705 101 G HA2 0.108 4.068 3.960 -0.000 0.000 0.686 101 G HA3 0.108 4.068 3.960 -0.000 0.000 0.686 101 G C -0.551 174.306 174.900 -0.072 0.000 1.285 101 G CA -0.330 44.645 45.100 -0.209 0.000 0.800 101 G HN 0.614 nan 8.290 nan 0.000 0.611 102 T N 1.601 116.127 114.554 -0.046 0.000 2.841 102 T HA 0.541 4.890 4.350 -0.000 0.000 0.285 102 T C 0.116 174.848 174.700 0.054 0.000 0.991 102 T CA -0.591 61.542 62.100 0.056 0.000 0.966 102 T CB 1.654 70.614 68.868 0.153 0.000 0.962 102 T HN 0.711 nan 8.240 nan 0.000 0.438 103 K N 3.352 123.775 120.400 0.039 0.000 2.248 103 K HA 0.533 4.853 4.320 -0.000 0.000 0.281 103 K C -1.046 175.615 176.600 0.101 0.000 1.054 103 K CA -0.757 55.559 56.287 0.049 0.000 0.903 103 K CB 0.554 33.068 32.500 0.023 0.000 1.077 103 K HN 0.329 nan 8.250 nan 0.000 0.474 104 L N 4.651 125.966 121.223 0.153 0.000 2.305 104 L HA 0.328 4.668 4.340 -0.000 0.000 0.284 104 L C -0.435 176.517 176.870 0.136 0.000 1.013 104 L CA 0.371 55.304 54.840 0.156 0.000 0.819 104 L CB 1.257 43.452 42.059 0.227 0.000 1.227 104 L HN 0.832 nan 8.230 nan 0.000 0.417 105 E N 3.442 123.718 120.200 0.127 0.000 4.050 105 E HA 0.449 4.799 4.350 -0.000 0.000 0.283 105 E C -0.941 175.726 176.600 0.111 0.000 0.811 105 E CA -0.952 55.533 56.400 0.140 0.000 1.609 105 E CB 0.771 30.607 29.700 0.226 0.000 2.009 105 E HN 0.405 nan 8.360 nan 0.000 0.442 106 K N 0.425 120.818 120.400 -0.013 0.000 2.502 106 K HA 0.434 4.754 4.320 -0.000 0.000 0.257 106 K C -1.544 174.886 176.600 -0.282 0.000 0.938 106 K CA -0.566 55.684 56.287 -0.061 0.000 0.819 106 K CB 2.006 34.536 32.500 0.051 0.000 1.333 106 K HN 0.478 nan 8.250 nan 0.000 0.434 107 R N 0.923 121.053 120.500 -0.615 0.000 2.781 107 R HA 0.674 5.014 4.340 -0.000 0.000 0.269 107 R C -1.290 174.795 176.300 -0.358 0.000 1.025 107 R CA -1.080 54.722 56.100 -0.496 0.000 0.914 107 R CB 0.880 30.837 30.300 -0.572 0.000 1.236 107 R HN 0.503 nan 8.270 nan 0.000 0.465 108 A N 1.288 124.018 122.820 -0.149 0.000 2.498 108 A HA 0.173 4.493 4.320 -0.000 0.000 0.239 108 A C -0.549 177.105 177.584 0.117 0.000 1.068 108 A CA -0.011 52.027 52.037 0.002 0.000 0.766 108 A CB -0.246 18.758 19.000 0.007 0.000 1.003 108 A HN 0.677 nan 8.150 nan 0.000 0.497 109 D N 0.235 120.771 120.400 0.227 0.000 2.419 109 D HA 0.428 5.068 4.640 -0.000 0.000 0.236 109 D C 0.153 176.617 176.300 0.273 0.000 1.165 109 D CA 1.725 55.926 54.000 0.336 0.000 0.882 109 D CB 0.603 41.546 40.800 0.238 0.000 1.201 109 D HN 0.835 nan 8.370 nan 0.000 0.443 110 A N 0.565 123.594 122.820 0.348 0.000 2.456 110 A HA 0.649 4.969 4.320 -0.000 0.000 0.288 110 A C -0.458 177.276 177.584 0.250 0.000 1.042 110 A CA -0.599 51.589 52.037 0.251 0.000 0.738 110 A CB 1.144 20.268 19.000 0.206 0.000 1.266 110 A HN 0.572 nan 8.150 nan 0.000 0.407 111 A N 3.985 126.912 122.820 0.179 0.000 2.425 111 A HA 0.717 5.037 4.320 -0.000 0.000 0.242 111 A C -2.128 175.481 177.584 0.041 0.000 1.077 111 A CA -1.036 51.062 52.037 0.101 0.000 0.781 111 A CB -0.301 18.758 19.000 0.098 0.000 1.020 111 A HN 0.605 nan 8.150 nan 0.000 0.494 112 P HA 0.235 nan 4.420 nan 0.000 0.276 112 P C -0.608 176.719 177.300 0.045 0.000 1.244 112 P CA -0.097 63.022 63.100 0.031 0.000 0.801 112 P CB 0.863 32.448 31.700 -0.192 0.000 1.006 113 T N 1.543 116.156 114.554 0.098 0.000 2.781 113 T HA 0.280 4.630 4.350 -0.000 0.000 0.305 113 T C 0.093 174.846 174.700 0.089 0.000 1.001 113 T CA -0.275 61.873 62.100 0.079 0.000 0.950 113 T CB 0.044 68.967 68.868 0.091 0.000 0.955 113 T HN 0.077 nan 8.240 nan 0.000 0.471 114 V N 3.824 123.763 119.914 0.042 0.000 2.439 114 V HA 0.525 4.644 4.120 -0.000 0.000 0.282 114 V C 0.234 176.334 176.094 0.010 0.000 1.039 114 V CA -0.513 61.802 62.300 0.026 0.000 0.913 114 V CB 1.513 33.311 31.823 -0.041 0.000 0.983 114 V HN 0.876 nan 8.190 nan 0.000 0.460 115 S N 5.096 120.812 115.700 0.028 0.000 2.557 115 S HA 0.666 5.136 4.470 -0.000 0.000 0.291 115 S C -0.653 173.773 174.600 -0.291 0.000 1.116 115 S CA -0.402 57.722 58.200 -0.128 0.000 0.992 115 S CB 1.809 65.025 63.200 0.027 0.000 1.028 115 S HN 0.688 nan 8.310 nan 0.000 0.484 116 I N 2.951 123.246 120.570 -0.458 0.000 2.474 116 I HA 0.655 4.824 4.170 -0.000 0.000 0.294 116 I C -1.890 173.866 176.117 -0.603 0.000 1.005 116 I CA -1.081 60.042 61.300 -0.295 0.000 1.113 116 I CB 0.908 38.921 38.000 0.021 0.000 1.289 116 I HN 0.549 nan 8.210 nan 0.000 0.436 117 F N 7.105 127.022 119.950 -0.054 0.000 2.518 117 F HA 0.565 5.092 4.527 -0.000 0.000 0.323 117 F C -2.323 173.274 175.800 -0.338 0.000 1.129 117 F CA -2.192 55.686 58.000 -0.203 0.000 0.920 117 F CB 1.360 40.249 39.000 -0.185 0.000 1.160 117 F HN 0.265 nan 8.300 nan 0.000 0.440 118 P HA 0.194 nan 4.420 nan 0.000 0.274 118 P C -2.519 174.577 177.300 -0.339 0.000 1.256 118 P CA -1.228 61.436 63.100 -0.728 0.000 0.795 118 P CB -0.018 31.106 31.700 -0.961 0.000 1.038 119 P HA 0.006 nan 4.420 nan 0.000 0.268 119 P C -0.276 176.901 177.300 -0.206 0.000 1.205 119 P CA 0.167 63.065 63.100 -0.336 0.000 0.771 119 P CB 0.289 31.666 31.700 -0.539 0.000 0.858 120 S N 1.020 116.632 115.700 -0.146 0.000 2.593 120 S HA 0.063 4.532 4.470 -0.000 0.000 0.269 120 S C 1.633 176.190 174.600 -0.071 0.000 1.334 120 S CA 0.083 58.227 58.200 -0.093 0.000 1.015 120 S CB 0.161 63.313 63.200 -0.079 0.000 0.912 120 S HN 0.568 nan 8.310 nan 0.000 0.541 121 S N 0.672 116.346 115.700 -0.042 0.000 2.368 121 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 121 S C 1.653 176.239 174.600 -0.024 0.000 1.030 121 S CA 1.178 59.365 58.200 -0.021 0.000 0.999 121 S CB -0.924 62.271 63.200 -0.008 0.000 0.844 121 S HN 0.883 nan 8.310 nan 0.000 0.459 122 E N 1.246 121.428 120.200 -0.030 0.000 2.097 122 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 122 E C 2.364 178.943 176.600 -0.035 0.000 1.000 122 E CA 1.501 57.883 56.400 -0.029 0.000 0.804 122 E CB -0.266 29.415 29.700 -0.031 0.000 0.740 122 E HN 0.803 nan 8.360 nan 0.000 0.454 123 Q N 0.012 119.781 119.800 -0.051 0.000 2.172 123 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 123 Q C 2.252 178.222 176.000 -0.050 0.000 0.964 123 Q CA 0.840 56.608 55.803 -0.059 0.000 0.855 123 Q CB 0.040 28.725 28.738 -0.088 0.000 0.918 123 Q HN 0.368 nan 8.270 nan 0.000 0.444 124 L N 0.498 121.694 121.223 -0.045 0.000 2.056 124 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 124 L C 2.664 179.533 176.870 -0.001 0.000 1.078 124 L CA 1.701 56.531 54.840 -0.016 0.000 0.749 124 L CB -0.690 41.374 42.059 0.008 0.000 0.901 124 L HN 0.427 nan 8.230 nan 0.000 0.433 125 T N -3.806 110.745 114.554 -0.005 0.000 3.025 125 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 125 T C 1.649 176.347 174.700 -0.004 0.000 1.126 125 T CA 1.088 63.188 62.100 -0.001 0.000 1.105 125 T CB -0.330 68.536 68.868 -0.003 0.000 0.884 125 T HN 0.419 nan 8.240 nan 0.000 0.522 126 S N -0.248 115.445 115.700 -0.011 0.000 2.540 126 S HA 0.514 4.984 4.470 -0.000 0.000 0.218 126 S C 1.748 176.342 174.600 -0.011 0.000 0.977 126 S CA 0.178 58.370 58.200 -0.013 0.000 0.918 126 S CB -0.205 62.983 63.200 -0.019 0.000 0.806 126 S HN 1.168 nan 8.310 nan 0.000 0.496 127 G N -0.015 108.782 108.800 -0.006 0.000 2.157 127 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.239 127 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.239 127 G C 0.299 175.195 174.900 -0.006 0.000 0.982 127 G CA -0.271 44.828 45.100 -0.000 0.000 0.650 127 G HN 1.106 nan 8.290 nan 0.000 0.527 128 G N -1.064 107.722 108.800 -0.024 0.000 2.537 128 G HA2 0.939 4.899 3.960 -0.000 0.000 0.323 128 G HA3 0.939 4.899 3.960 -0.000 0.000 0.323 128 G C -0.418 174.436 174.900 -0.077 0.000 1.207 128 G CA -0.156 44.919 45.100 -0.043 0.000 0.976 128 G HN 1.720 nan 8.290 nan 0.000 0.487 129 A N 0.249 123.001 122.820 -0.113 0.000 2.509 129 A HA 0.696 5.016 4.320 -0.000 0.000 0.282 129 A C -0.528 176.901 177.584 -0.257 0.000 1.054 129 A CA -0.435 51.461 52.037 -0.236 0.000 0.820 129 A CB 1.096 19.956 19.000 -0.235 0.000 1.333 129 A HN 0.859 nan 8.150 nan 0.000 0.409 130 S N 0.804 116.335 115.700 -0.280 0.000 2.502 130 S HA 0.683 5.153 4.470 -0.000 0.000 0.304 130 S C -0.384 174.057 174.600 -0.265 0.000 1.097 130 S CA -0.590 57.467 58.200 -0.238 0.000 1.045 130 S CB 1.755 64.855 63.200 -0.167 0.000 1.019 130 S HN 0.753 nan 8.310 nan 0.000 0.481 131 V N 3.239 123.003 119.914 -0.250 0.000 2.459 131 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 131 V C -0.362 175.747 176.094 0.024 0.000 1.029 131 V CA -0.629 61.602 62.300 -0.115 0.000 0.874 131 V CB 1.495 33.265 31.823 -0.087 0.000 0.985 131 V HN 0.683 nan 8.190 nan 0.000 0.438 132 V N 3.469 123.480 119.914 0.161 0.000 2.680 132 V HA 0.545 4.665 4.120 -0.000 0.000 0.309 132 V C -0.415 175.812 176.094 0.221 0.000 1.052 132 V CA -0.507 61.878 62.300 0.143 0.000 0.908 132 V CB 2.001 33.729 31.823 -0.159 0.000 1.001 132 V HN 1.017 nan 8.190 nan 0.000 0.431 133 c N 5.440 124.128 118.600 0.148 0.000 2.482 133 c HA 0.783 5.352 4.570 -0.000 0.000 0.317 133 c C -1.166 172.923 174.090 -0.002 0.000 1.197 133 c CA -0.591 55.742 56.329 0.007 0.000 1.432 133 c CB 0.331 42.745 42.510 -0.161 0.000 2.062 133 c HN 0.669 nan 8.230 nan 0.000 0.471 134 F N 5.697 125.778 119.950 0.219 0.000 2.458 134 F HA 0.680 5.206 4.527 -0.000 0.000 0.336 134 F C -0.172 175.705 175.800 0.128 0.000 1.114 134 F CA -1.078 57.037 58.000 0.193 0.000 0.987 134 F CB 1.486 40.631 39.000 0.242 0.000 1.130 134 F HN 0.255 nan 8.300 nan 0.000 0.458 135 L N 4.819 126.250 121.223 0.346 0.000 2.337 135 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 135 L C -0.467 176.643 176.870 0.400 0.000 1.018 135 L CA -0.372 54.601 54.840 0.222 0.000 0.876 135 L CB 0.194 42.279 42.059 0.044 0.000 1.236 135 L HN 0.406 nan 8.230 nan 0.000 0.436 136 N N 2.531 121.423 118.700 0.320 0.000 2.466 136 N HA 0.337 5.077 4.740 -0.000 0.000 0.294 136 N C -0.111 175.554 175.510 0.259 0.000 1.129 136 N CA -0.588 52.623 53.050 0.269 0.000 0.931 136 N CB 1.088 39.657 38.487 0.136 0.000 1.193 136 N HN 0.363 nan 8.380 nan 0.000 0.500 137 N N 0.675 119.443 118.700 0.114 0.000 2.669 137 N HA -0.215 4.525 4.740 -0.000 0.000 0.266 137 N C -1.054 174.520 175.510 0.106 0.000 1.024 137 N CA 0.779 53.847 53.050 0.029 0.000 0.766 137 N CB -1.244 37.263 38.487 0.033 0.000 0.898 137 N HN 0.441 nan 8.380 nan 0.000 0.548 138 F N -1.178 118.815 119.950 0.072 0.000 2.556 138 F HA 0.773 5.300 4.527 -0.000 0.000 0.327 138 F C -0.443 175.500 175.800 0.237 0.000 1.059 138 F CA -1.413 56.602 58.000 0.025 0.000 0.953 138 F CB 1.091 39.931 39.000 -0.266 0.000 1.227 138 F HN 0.000 nan 8.300 nan 0.000 0.478 139 Y N 1.365 121.872 120.300 0.346 0.000 2.442 139 Y HA 0.754 5.304 4.550 -0.000 0.000 0.344 139 Y C -3.005 173.232 175.900 0.561 0.000 0.976 139 Y CA -2.254 56.066 58.100 0.367 0.000 1.040 139 Y CB 2.839 41.421 38.460 0.203 0.000 1.228 139 Y HN 0.578 nan 8.280 nan 0.000 0.451 140 P HA -0.125 nan 4.420 nan 0.000 0.274 140 P C -0.583 176.667 177.300 -0.083 0.000 1.848 140 P CA -0.389 62.417 63.100 -0.491 0.000 1.596 140 P CB 0.374 31.904 31.700 -0.283 0.000 0.377 141 K N 2.112 122.279 120.400 -0.388 0.000 2.207 141 K HA -0.187 4.132 4.320 -0.000 0.000 0.208 141 K C 0.273 176.855 176.600 -0.030 0.000 1.046 141 K CA 1.858 57.858 56.287 -0.477 0.000 0.929 141 K CB -0.542 31.395 32.500 -0.939 0.000 0.720 141 K HN 0.446 nan 8.250 nan 0.000 0.463 142 D N 0.712 121.068 120.400 -0.073 0.000 2.451 142 D HA 0.037 4.677 4.640 -0.000 0.000 0.254 142 D C 0.115 176.442 176.300 0.044 0.000 1.204 142 D CA 0.722 54.693 54.000 -0.050 0.000 0.896 142 D CB 0.317 41.055 40.800 -0.103 0.000 1.136 142 D HN 0.280 nan 8.370 nan 0.000 0.499 143 I N 1.803 122.375 120.570 0.002 0.000 2.828 143 I HA 0.175 4.345 4.170 -0.000 0.000 0.295 143 I C -1.737 174.357 176.117 -0.039 0.000 1.459 143 I CA -0.732 60.545 61.300 -0.038 0.000 1.015 143 I CB 2.464 40.295 38.000 -0.282 0.000 1.345 143 I HN 0.110 nan 8.210 nan 0.000 0.449 144 N N 4.807 123.479 118.700 -0.046 0.000 2.314 144 N HA 0.612 5.351 4.740 -0.000 0.000 0.294 144 N C -1.955 173.532 175.510 -0.039 0.000 1.029 144 N CA -0.412 52.627 53.050 -0.019 0.000 0.845 144 N CB 2.413 40.891 38.487 -0.015 0.000 1.321 144 N HN 0.375 nan 8.380 nan 0.000 0.481 145 V N 3.294 123.202 119.914 -0.009 0.000 2.513 145 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 145 V C -0.896 175.178 176.094 -0.034 0.000 1.035 145 V CA -0.463 61.802 62.300 -0.059 0.000 0.889 145 V CB 1.150 32.947 31.823 -0.042 0.000 0.988 145 V HN 0.675 nan 8.190 nan 0.000 0.440 146 K N 5.349 125.683 120.400 -0.110 0.000 2.426 146 K HA 0.450 4.770 4.320 -0.000 0.000 0.254 146 K C -1.819 174.720 176.600 -0.102 0.000 0.936 146 K CA -0.485 55.781 56.287 -0.035 0.000 0.801 146 K CB 1.711 34.196 32.500 -0.025 0.000 1.139 146 K HN 0.710 nan 8.250 nan 0.000 0.424 147 W N 2.587 123.891 121.300 0.005 0.000 2.496 147 W HA 0.412 5.072 4.660 -0.000 0.000 0.327 147 W C -0.150 176.353 176.519 -0.027 0.000 1.086 147 W CA -0.441 56.908 57.345 0.007 0.000 1.222 147 W CB 1.350 30.828 29.460 0.031 0.000 1.304 147 W HN 0.160 nan 8.180 nan 0.000 0.547 148 K N 3.894 124.413 120.400 0.198 0.000 2.507 148 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 148 K C -1.132 175.438 176.600 -0.050 0.000 0.943 148 K CA -0.723 55.587 56.287 0.039 0.000 0.794 148 K CB 1.953 34.438 32.500 -0.025 0.000 1.188 148 K HN 0.345 nan 8.250 nan 0.000 0.428 149 I N 2.827 123.298 120.570 -0.166 0.000 2.362 149 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 149 I C -0.440 175.437 176.117 -0.399 0.000 0.994 149 I CA -0.498 60.555 61.300 -0.411 0.000 1.158 149 I CB 1.522 39.240 38.000 -0.470 0.000 1.315 149 I HN 0.666 nan 8.210 nan 0.000 0.451 150 D N 5.612 125.786 120.400 -0.376 0.000 2.701 150 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 150 D C 1.179 177.386 176.300 -0.155 0.000 1.155 150 D CA 1.670 55.537 54.000 -0.221 0.000 0.649 150 D CB -0.780 39.943 40.800 -0.128 0.000 1.050 150 D HN 1.134 nan 8.370 nan 0.000 0.425 151 G N -1.224 107.488 108.800 -0.146 0.000 2.320 151 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.242 151 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.242 151 G C 0.497 175.346 174.900 -0.085 0.000 1.033 151 G CA 0.630 45.672 45.100 -0.097 0.000 0.620 151 G HN 0.779 nan 8.290 nan 0.000 0.517 152 S N 0.881 116.517 115.700 -0.107 0.000 2.545 152 S HA 0.478 4.947 4.470 -0.000 0.000 0.275 152 S C 0.285 174.847 174.600 -0.064 0.000 1.299 152 S CA 0.020 58.171 58.200 -0.082 0.000 1.048 152 S CB 1.152 64.295 63.200 -0.095 0.000 0.938 152 S HN 0.482 nan 8.310 nan 0.000 0.496 153 E N 2.383 122.566 120.200 -0.027 0.000 2.354 153 E HA 0.204 4.554 4.350 -0.000 0.000 0.269 153 E C -0.153 176.457 176.600 0.018 0.000 1.036 153 E CA -0.266 56.140 56.400 0.010 0.000 0.876 153 E CB 0.582 30.291 29.700 0.016 0.000 1.009 153 E HN 0.506 nan 8.360 nan 0.000 0.416 154 R N 2.873 123.411 120.500 0.064 0.000 2.534 154 R HA 0.138 4.478 4.340 -0.000 0.000 0.301 154 R C 0.319 176.665 176.300 0.078 0.000 0.961 154 R CA -0.407 55.722 56.100 0.048 0.000 0.871 154 R CB 0.958 31.275 30.300 0.028 0.000 1.170 154 R HN 0.569 nan 8.270 nan 0.000 0.446 155 Q N 1.262 121.090 119.800 0.047 0.000 2.396 155 Q HA 0.196 4.535 4.340 -0.000 0.000 0.220 155 Q C -0.292 175.731 176.000 0.037 0.000 0.900 155 Q CA 0.500 56.337 55.803 0.056 0.000 0.925 155 Q CB 0.641 29.405 28.738 0.043 0.000 1.065 155 Q HN 0.519 nan 8.270 nan 0.000 0.535 156 N N -0.578 118.127 118.700 0.010 0.000 2.404 156 N HA 0.396 5.136 4.740 -0.000 0.000 0.297 156 N C 0.487 175.972 175.510 -0.041 0.000 1.163 156 N CA 0.571 53.618 53.050 -0.006 0.000 0.864 156 N CB 1.739 40.226 38.487 -0.000 0.000 1.247 156 N HN 0.199 nan 8.380 nan 0.000 0.510 157 G N -0.879 107.894 108.800 -0.045 0.000 2.141 157 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.242 157 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.242 157 G C -0.533 174.295 174.900 -0.120 0.000 0.982 157 G CA -0.000 45.054 45.100 -0.077 0.000 0.662 157 G HN 0.413 nan 8.290 nan 0.000 0.527 158 V N 1.746 121.609 119.914 -0.086 0.000 2.347 158 V HA 0.653 4.773 4.120 -0.000 0.000 0.280 158 V C 0.490 176.581 176.094 -0.004 0.000 1.021 158 V CA -0.591 61.664 62.300 -0.076 0.000 0.847 158 V CB 1.546 33.366 31.823 -0.005 0.000 0.990 158 V HN 0.302 nan 8.190 nan 0.000 0.444 159 L N 5.605 126.820 121.223 -0.013 0.000 2.313 159 L HA 0.636 4.976 4.340 -0.000 0.000 0.283 159 L C -0.325 176.541 176.870 -0.006 0.000 1.013 159 L CA -0.486 54.345 54.840 -0.015 0.000 0.816 159 L CB 1.741 43.773 42.059 -0.045 0.000 1.236 159 L HN 0.578 nan 8.230 nan 0.000 0.419 160 N N 1.387 120.058 118.700 -0.050 0.000 2.362 160 N HA 0.576 5.316 4.740 -0.000 0.000 0.299 160 N C -1.071 174.132 175.510 -0.512 0.000 1.170 160 N CA -0.470 52.503 53.050 -0.128 0.000 0.825 160 N CB 2.359 40.870 38.487 0.041 0.000 1.299 160 N HN 0.458 nan 8.380 nan 0.000 0.502 161 S N 0.059 115.365 115.700 -0.655 0.000 2.556 161 S HA 0.750 5.220 4.470 -0.000 0.000 0.271 161 S C -1.953 172.193 174.600 -0.757 0.000 1.135 161 S CA -0.754 56.888 58.200 -0.930 0.000 0.858 161 S CB 0.843 63.817 63.200 -0.376 0.000 1.114 161 S HN 0.483 nan 8.310 nan 0.000 0.468 162 W N 2.064 123.436 121.300 0.120 0.000 2.936 162 W HA 0.460 5.120 4.660 -0.000 0.000 0.338 162 W C -0.155 176.431 176.519 0.112 0.000 1.121 162 W CA -0.907 56.520 57.345 0.137 0.000 1.209 162 W CB 0.834 30.374 29.460 0.134 0.000 1.420 162 W HN 0.763 nan 8.180 nan 0.000 0.516 163 T N -1.506 113.249 114.554 0.334 0.000 2.944 163 T HA 0.366 4.715 4.350 -0.000 0.000 0.284 163 T C -0.151 174.701 174.700 0.254 0.000 1.010 163 T CA -0.539 61.688 62.100 0.212 0.000 1.025 163 T CB 2.053 70.985 68.868 0.107 0.000 1.079 163 T HN 0.170 nan 8.240 nan 0.000 0.516 164 D N 0.414 120.912 120.400 0.162 0.000 2.451 164 D HA 0.184 4.823 4.640 -0.000 0.000 0.259 164 D C 0.328 176.602 176.300 -0.043 0.000 1.201 164 D CA -0.494 53.598 54.000 0.153 0.000 1.028 164 D CB 0.431 41.288 40.800 0.096 0.000 1.095 164 D HN 0.584 nan 8.370 nan 0.000 0.539 165 Q N 0.969 120.634 119.800 -0.224 0.000 2.262 165 Q HA -0.045 4.295 4.340 -0.000 0.000 0.298 165 Q C -0.036 175.826 176.000 -0.230 0.000 1.083 165 Q CA 0.490 56.019 55.803 -0.458 0.000 0.962 165 Q CB 0.389 28.891 28.738 -0.392 0.000 1.104 165 Q HN 0.288 nan 8.270 nan 0.000 0.376 166 D N 1.811 122.077 120.400 -0.224 0.000 2.412 166 D HA -0.052 4.588 4.640 -0.000 0.000 0.257 166 D C 0.668 176.899 176.300 -0.116 0.000 1.217 166 D CA 0.042 53.963 54.000 -0.133 0.000 0.897 166 D CB 0.819 41.547 40.800 -0.119 0.000 1.132 166 D HN 0.614 nan 8.370 nan 0.000 0.493 167 S N 3.395 119.047 115.700 -0.080 0.000 2.571 167 S HA -0.153 4.317 4.470 -0.000 0.000 0.245 167 S C 1.268 175.834 174.600 -0.057 0.000 0.976 167 S CA 0.707 58.871 58.200 -0.061 0.000 0.954 167 S CB 0.140 63.318 63.200 -0.037 0.000 0.756 167 S HN 0.505 nan 8.310 nan 0.000 0.535 168 K N 1.150 121.511 120.400 -0.064 0.000 2.161 168 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 168 K C 1.152 177.713 176.600 -0.065 0.000 1.035 168 K CA 1.172 57.427 56.287 -0.054 0.000 0.970 168 K CB -0.070 32.402 32.500 -0.045 0.000 0.866 168 K HN 0.545 nan 8.250 nan 0.000 0.461 169 D N -1.051 119.301 120.400 -0.081 0.000 2.398 169 D HA 0.081 4.720 4.640 -0.000 0.000 0.210 169 D C -0.107 176.113 176.300 -0.133 0.000 1.094 169 D CA -0.058 53.889 54.000 -0.089 0.000 0.839 169 D CB 0.718 41.478 40.800 -0.068 0.000 0.963 169 D HN -0.110 nan 8.370 nan 0.000 0.506 170 S N -0.834 114.770 115.700 -0.159 0.000 3.476 170 S HA -0.191 4.279 4.470 -0.000 0.000 0.309 170 S C 0.571 175.000 174.600 -0.285 0.000 1.222 170 S CA 1.034 59.100 58.200 -0.225 0.000 0.922 170 S CB -2.606 60.458 63.200 -0.227 0.000 1.023 170 S HN 0.829 nan 8.310 nan 0.000 0.591 171 T N -1.424 112.979 114.554 -0.251 0.000 2.897 171 T HA 0.755 5.105 4.350 -0.000 0.000 0.278 171 T C -0.221 174.184 174.700 -0.492 0.000 0.981 171 T CA -0.616 61.340 62.100 -0.239 0.000 0.973 171 T CB 0.940 69.737 68.868 -0.119 0.000 1.092 171 T HN 0.162 nan 8.240 nan 0.000 0.543 172 Y N -0.762 119.290 120.300 -0.413 0.000 2.567 172 Y HA 0.681 5.231 4.550 -0.000 0.000 0.333 172 Y C 0.572 176.019 175.900 -0.754 0.000 1.106 172 Y CA -0.794 56.974 58.100 -0.555 0.000 1.157 172 Y CB 2.494 40.541 38.460 -0.688 0.000 1.277 172 Y HN 0.779 nan 8.280 nan 0.000 0.490 173 S N 1.887 117.522 115.700 -0.108 0.000 2.595 173 S HA 0.737 5.206 4.470 -0.000 0.000 0.281 173 S C -1.423 173.420 174.600 0.405 0.000 1.117 173 S CA -0.898 57.397 58.200 0.158 0.000 0.873 173 S CB 2.107 65.359 63.200 0.087 0.000 1.108 173 S HN 0.638 nan 8.310 nan 0.000 0.477 174 M N 2.289 122.192 119.600 0.505 0.000 2.465 174 M HA 0.520 5.000 4.480 -0.000 0.000 0.284 174 M C -1.658 174.863 176.300 0.370 0.000 1.212 174 M CA -0.322 55.248 55.300 0.449 0.000 0.910 174 M CB 1.986 34.924 32.600 0.564 0.000 1.725 174 M HN 0.771 nan 8.290 nan 0.000 0.477 175 S N 1.862 117.732 115.700 0.283 0.000 2.513 175 S HA 0.810 5.279 4.470 -0.000 0.000 0.299 175 S C -1.010 173.710 174.600 0.200 0.000 1.087 175 S CA -0.668 57.734 58.200 0.336 0.000 1.012 175 S CB 2.015 65.455 63.200 0.401 0.000 1.044 175 S HN 0.671 nan 8.310 nan 0.000 0.485 176 S N 1.200 117.040 115.700 0.233 0.000 2.594 176 S HA 0.716 5.186 4.470 -0.000 0.000 0.296 176 S C -1.170 173.655 174.600 0.374 0.000 1.124 176 S CA -0.427 57.962 58.200 0.315 0.000 1.011 176 S CB 1.256 64.718 63.200 0.436 0.000 1.016 176 S HN 0.834 nan 8.310 nan 0.000 0.485 177 T N 4.696 119.359 114.554 0.182 0.000 2.841 177 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 177 T C -1.131 173.443 174.700 -0.210 0.000 0.991 177 T CA -0.429 61.678 62.100 0.011 0.000 0.966 177 T CB 1.198 70.047 68.868 -0.032 0.000 0.962 177 T HN 0.488 nan 8.240 nan 0.000 0.438 178 L N 3.960 124.879 121.223 -0.507 0.000 2.265 178 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 178 L C -0.231 176.428 176.870 -0.352 0.000 1.033 178 L CA 0.160 54.627 54.840 -0.622 0.000 0.814 178 L CB 0.919 42.284 42.059 -1.156 0.000 1.203 178 L HN 0.613 nan 8.230 nan 0.000 0.423 179 T N 6.480 120.898 114.554 -0.226 0.000 2.794 179 T HA 0.734 5.084 4.350 -0.000 0.000 0.280 179 T C -0.302 174.333 174.700 -0.109 0.000 0.987 179 T CA -0.359 61.648 62.100 -0.155 0.000 0.993 179 T CB 0.922 69.723 68.868 -0.112 0.000 0.939 179 T HN 0.473 nan 8.240 nan 0.000 0.449 180 L N 1.514 122.684 121.223 -0.088 0.000 2.403 180 L HA 0.643 4.982 4.340 -0.000 0.000 0.253 180 L C 0.523 177.387 176.870 -0.011 0.000 1.045 180 L CA -1.416 53.410 54.840 -0.024 0.000 0.845 180 L CB 2.210 44.292 42.059 0.038 0.000 1.447 180 L HN 0.649 nan 8.230 nan 0.000 0.411 181 T N -3.465 111.104 114.554 0.026 0.000 2.874 181 T HA 0.216 4.566 4.350 -0.000 0.000 0.281 181 T C 0.774 175.515 174.700 0.068 0.000 0.994 181 T CA -0.631 61.486 62.100 0.028 0.000 1.015 181 T CB 1.776 70.660 68.868 0.028 0.000 1.028 181 T HN 0.698 nan 8.240 nan 0.000 0.523 182 K N 0.271 120.708 120.400 0.062 0.000 2.074 182 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 182 K C 1.473 178.152 176.600 0.132 0.000 1.048 182 K CA 2.085 58.437 56.287 0.108 0.000 0.926 182 K CB -0.292 32.249 32.500 0.069 0.000 0.713 182 K HN 0.615 nan 8.250 nan 0.000 0.444 183 D N 0.528 120.975 120.400 0.079 0.000 2.097 183 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 183 D C 1.775 178.116 176.300 0.069 0.000 0.989 183 D CA 1.256 55.289 54.000 0.055 0.000 0.827 183 D CB -0.191 40.627 40.800 0.029 0.000 0.966 183 D HN 0.382 nan 8.370 nan 0.000 0.456 184 E N -0.328 119.930 120.200 0.098 0.000 2.085 184 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 184 E C 1.957 178.695 176.600 0.230 0.000 0.994 184 E CA 0.858 57.339 56.400 0.135 0.000 0.801 184 E CB -0.210 29.566 29.700 0.125 0.000 0.743 184 E HN 0.354 nan 8.360 nan 0.000 0.453 185 Y N 1.654 122.018 120.300 0.106 0.000 2.263 185 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 185 Y C 1.625 177.638 175.900 0.188 0.000 1.130 185 Y CA 1.326 59.517 58.100 0.151 0.000 1.179 185 Y CB 0.156 38.623 38.460 0.012 0.000 0.998 185 Y HN -0.058 nan 8.280 nan 0.000 0.532 186 E N 0.006 120.180 120.200 -0.043 0.000 2.347 186 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 186 E C 2.097 178.618 176.600 -0.132 0.000 1.008 186 E CA 0.450 56.763 56.400 -0.145 0.000 0.852 186 E CB -0.106 29.578 29.700 -0.027 0.000 0.783 186 E HN 0.440 nan 8.360 nan 0.000 0.505 187 R N 0.561 120.983 120.500 -0.129 0.000 2.148 187 R HA -0.056 4.283 4.340 -0.000 0.000 0.223 187 R C 0.615 176.653 176.300 -0.437 0.000 1.088 187 R CA 0.798 56.732 56.100 -0.276 0.000 0.985 187 R CB 0.231 30.322 30.300 -0.348 0.000 0.880 187 R HN 0.132 nan 8.270 nan 0.000 0.451 188 H N -1.317 117.719 119.070 -0.057 0.000 2.595 188 H HA 0.146 4.701 4.556 -0.000 0.000 0.346 188 H C -0.123 175.120 175.328 -0.142 0.000 1.181 188 H CA -0.568 55.406 56.048 -0.124 0.000 1.242 188 H CB 1.940 31.585 29.762 -0.196 0.000 1.652 188 H HN 0.027 nan 8.280 nan 0.000 0.548 189 N N -0.469 118.191 118.700 -0.066 0.000 2.606 189 N HA -0.072 4.668 4.740 -0.000 0.000 0.208 189 N C 0.005 175.423 175.510 -0.153 0.000 1.046 189 N CA 0.213 53.223 53.050 -0.067 0.000 0.891 189 N CB 0.641 39.099 38.487 -0.047 0.000 1.344 189 N HN 0.350 nan 8.380 nan 0.000 0.437 190 S N -0.254 115.256 115.700 -0.318 0.000 2.457 190 S HA 0.384 4.853 4.470 -0.000 0.000 0.289 190 S C -1.507 172.656 174.600 -0.728 0.000 1.163 190 S CA -0.439 57.535 58.200 -0.377 0.000 1.078 190 S CB -0.054 63.004 63.200 -0.236 0.000 0.987 190 S HN 0.203 nan 8.310 nan 0.000 0.482 191 Y N 2.628 122.645 120.300 -0.472 0.000 2.331 191 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 191 Y C 0.472 176.214 175.900 -0.265 0.000 0.960 191 Y CA -0.577 57.281 58.100 -0.405 0.000 1.130 191 Y CB 2.263 40.260 38.460 -0.771 0.000 1.164 191 Y HN 0.519 nan 8.280 nan 0.000 0.458 192 T N 2.493 117.062 114.554 0.026 0.000 2.886 192 T HA 0.324 4.674 4.350 -0.000 0.000 0.292 192 T C -1.359 173.263 174.700 -0.130 0.000 1.012 192 T CA -0.580 61.497 62.100 -0.037 0.000 0.982 192 T CB 1.252 70.074 68.868 -0.076 0.000 1.018 192 T HN 0.702 nan 8.240 nan 0.000 0.451 193 c N 3.856 122.274 118.600 -0.304 0.000 2.281 193 c HA 0.564 5.134 4.570 -0.000 0.000 0.323 193 c C -0.278 173.603 174.090 -0.349 0.000 1.270 193 c CA -0.432 55.528 56.329 -0.614 0.000 1.559 193 c CB -0.760 41.303 42.510 -0.746 0.000 2.239 193 c HN 0.917 nan 8.230 nan 0.000 0.488 194 E N 3.740 123.755 120.200 -0.309 0.000 2.158 194 E HA 0.606 4.955 4.350 -0.000 0.000 0.271 194 E C -0.630 175.867 176.600 -0.172 0.000 0.911 194 E CA -0.241 56.047 56.400 -0.186 0.000 0.767 194 E CB 1.912 31.537 29.700 -0.125 0.000 1.120 194 E HN 0.823 nan 8.360 nan 0.000 0.405 195 A N 2.666 125.402 122.820 -0.140 0.000 2.318 195 A HA 0.526 4.846 4.320 -0.000 0.000 0.324 195 A C -0.380 177.153 177.584 -0.084 0.000 1.170 195 A CA -0.580 51.378 52.037 -0.131 0.000 0.810 195 A CB 1.180 20.082 19.000 -0.163 0.000 1.198 195 A HN 0.477 nan 8.150 nan 0.000 0.484 196 T N 2.585 117.099 114.554 -0.066 0.000 2.821 196 T HA 0.478 4.828 4.350 -0.000 0.000 0.307 196 T C -0.834 173.870 174.700 0.008 0.000 1.034 196 T CA 0.103 62.185 62.100 -0.030 0.000 0.953 196 T CB 0.046 68.893 68.868 -0.035 0.000 0.968 196 T HN 0.737 nan 8.240 nan 0.000 0.462 197 H N 1.559 120.570 119.070 -0.099 0.000 2.679 197 H HA 0.397 4.953 4.556 -0.000 0.000 0.367 197 H C 1.220 176.521 175.328 -0.045 0.000 1.162 197 H CA -1.106 54.886 56.048 -0.093 0.000 1.181 197 H CB 1.550 31.248 29.762 -0.108 0.000 1.693 197 H HN 0.471 nan 8.280 nan 0.000 0.538 198 K N 0.405 120.510 120.400 -0.491 0.000 2.152 198 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 198 K C 1.143 177.661 176.600 -0.136 0.000 1.048 198 K CA 1.972 58.090 56.287 -0.283 0.000 0.933 198 K CB -0.360 31.954 32.500 -0.309 0.000 0.721 198 K HN 0.591 nan 8.250 nan 0.000 0.447 199 T N -1.810 112.699 114.554 -0.075 0.000 3.139 199 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 199 T C 0.143 174.890 174.700 0.080 0.000 1.164 199 T CA 0.035 62.192 62.100 0.095 0.000 1.075 199 T CB -0.236 68.798 68.868 0.277 0.000 0.904 199 T HN 0.139 nan 8.240 nan 0.000 0.540 200 S N -0.318 115.409 115.700 0.046 0.000 2.566 200 S HA 0.416 4.886 4.470 -0.000 0.000 0.273 200 S C 0.672 175.275 174.600 0.006 0.000 1.157 200 S CA -0.585 57.635 58.200 0.033 0.000 0.938 200 S CB 1.844 65.071 63.200 0.045 0.000 1.087 200 S HN 0.308 nan 8.310 nan 0.000 0.474 201 T N 1.008 115.563 114.554 0.002 0.000 2.985 201 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 201 T C 0.731 175.426 174.700 -0.008 0.000 1.076 201 T CA 1.042 63.138 62.100 -0.007 0.000 1.135 201 T CB 0.002 68.867 68.868 -0.005 0.000 0.890 201 T HN 0.447 nan 8.240 nan 0.000 0.480 202 S N 2.349 118.047 115.700 -0.004 0.000 2.451 202 S HA 0.580 5.050 4.470 -0.000 0.000 0.301 202 S C -2.684 171.910 174.600 -0.011 0.000 1.116 202 S CA -1.798 56.397 58.200 -0.009 0.000 1.093 202 S CB 1.312 64.507 63.200 -0.007 0.000 1.017 202 S HN 0.294 nan 8.310 nan 0.000 0.482 203 P HA 0.171 nan 4.420 nan 0.000 0.268 203 P C -0.688 176.591 177.300 -0.035 0.000 1.205 203 P CA -0.135 62.947 63.100 -0.030 0.000 0.771 203 P CB 0.346 32.022 31.700 -0.040 0.000 0.858 204 I N 2.612 123.156 120.570 -0.043 0.000 2.396 204 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 204 I C 0.346 176.422 176.117 -0.068 0.000 1.056 204 I CA -0.485 60.787 61.300 -0.046 0.000 1.365 204 I CB 0.861 38.833 38.000 -0.047 0.000 1.407 204 I HN 0.037 nan 8.210 nan 0.000 0.509 205 V N 7.285 127.163 119.914 -0.059 0.000 2.555 205 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 205 V C -0.111 175.945 176.094 -0.063 0.000 1.038 205 V CA -0.807 61.449 62.300 -0.072 0.000 0.887 205 V CB 1.850 33.638 31.823 -0.059 0.000 0.991 205 V HN 0.570 nan 8.190 nan 0.000 0.434 206 K N 2.642 122.994 120.400 -0.079 0.000 2.468 206 K HA 0.821 5.140 4.320 -0.000 0.000 0.252 206 K C -1.080 175.502 176.600 -0.029 0.000 0.932 206 K CA -0.495 55.760 56.287 -0.053 0.000 0.794 206 K CB 2.360 34.815 32.500 -0.075 0.000 1.241 206 K HN 0.745 nan 8.250 nan 0.000 0.428 207 S N 1.024 116.740 115.700 0.027 0.000 2.656 207 S HA 0.799 5.269 4.470 -0.000 0.000 0.273 207 S C -1.310 173.401 174.600 0.186 0.000 1.168 207 S CA -0.989 57.243 58.200 0.052 0.000 0.817 207 S CB 1.321 64.503 63.200 -0.030 0.000 1.146 207 S HN 0.576 nan 8.310 nan 0.000 0.475 208 F N -0.973 119.039 119.950 0.103 0.000 2.693 208 F HA 0.669 5.195 4.527 -0.000 0.000 0.309 208 F C -1.656 174.244 175.800 0.167 0.000 1.129 208 F CA -0.935 57.132 58.000 0.111 0.000 0.948 208 F CB 0.994 40.059 39.000 0.109 0.000 1.315 208 F HN 0.361 nan 8.300 nan 0.000 0.447 209 N N 2.313 121.192 118.700 0.298 0.000 2.419 209 N HA 0.280 5.020 4.740 -0.000 0.000 0.277 209 N C 0.772 176.516 175.510 0.390 0.000 1.006 209 N CA -0.608 52.557 53.050 0.192 0.000 0.923 209 N CB 2.293 40.848 38.487 0.113 0.000 1.140 209 N HN 0.915 nan 8.380 nan 0.000 0.488 210 R N 2.815 123.528 120.500 0.355 0.000 2.113 210 R HA -0.218 4.122 4.340 -0.000 0.000 0.244 210 R C 0.887 177.326 176.300 0.232 0.000 1.142 210 R CA 1.797 58.112 56.100 0.359 0.000 0.953 210 R CB 0.092 30.426 30.300 0.058 0.000 0.860 210 R HN 0.541 nan 8.270 nan 0.000 0.438 211 N N 0.542 119.326 118.700 0.141 0.000 2.073 211 N HA -0.187 4.552 4.740 -0.000 0.000 0.190 211 N C 1.528 177.107 175.510 0.116 0.000 1.075 211 N CA 1.076 54.186 53.050 0.100 0.000 0.866 211 N CB -0.901 37.623 38.487 0.061 0.000 1.051 211 N HN 0.310 nan 8.380 nan 0.000 0.437 212 E N 1.010 121.272 120.200 0.104 0.000 1.963 212 E HA -0.153 4.197 4.350 -0.000 0.000 0.215 212 E C 0.668 177.338 176.600 0.117 0.000 0.993 212 E CA 1.026 57.483 56.400 0.095 0.000 0.880 212 E CB -0.244 29.505 29.700 0.081 0.000 0.811 212 E HN 0.294 nan 8.360 nan 0.000 0.539 213 C N 0.000 119.390 119.300 0.150 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.114 59.018 0.160 0.000 1.963 213 C CB 0.000 27.910 27.740 0.284 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568