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 3ek3_1_A DATA FIRST_RESID 3 DATA SEQUENCE TNEVLETIKA RRSVRAYDRK QIPADDLNAI LEAGAYAPSG XHYETWHFTA DATA SEQUENCE VCNTVKLEEL NERIKGAFAK SDDKHLRERG HSETYCCYYH APTLVIVSNE DATA SEQUENCE PKQWWAGXDC ACAIENXFLA ATSLGIASCW INQLGTTCDD PEVRAYLTSL DATA SEQUENCE GVPENHKVYG CVALGYKAEG ALLKEKTVKA GTITIVE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.702 174.700 0.004 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.871 68.868 0.005 0.000 0.612 4 N N -0.051 118.652 118.700 0.005 0.000 3.179 4 N HA 0.377 5.126 4.740 0.015 0.000 0.250 4 N C 0.381 175.893 175.510 0.005 0.000 1.507 4 N CA -0.677 52.375 53.050 0.004 0.000 0.883 4 N CB 0.344 38.833 38.487 0.003 0.000 1.435 4 N HN 0.559 nan 8.380 nan 0.000 0.532 5 E N -0.542 119.660 120.200 0.003 0.000 2.110 5 E HA -0.099 4.260 4.350 0.015 0.000 0.193 5 E C 1.233 177.837 176.600 0.007 0.000 0.988 5 E CA 1.426 57.829 56.400 0.004 0.000 0.804 5 E CB -0.084 29.617 29.700 0.002 0.000 0.745 5 E HN 0.376 nan 8.360 nan 0.000 0.458 6 V N 1.609 121.527 119.914 0.006 0.000 2.261 6 V HA -0.263 3.866 4.120 0.015 0.000 0.246 6 V C 2.346 178.449 176.094 0.015 0.000 1.047 6 V CA 1.497 63.803 62.300 0.010 0.000 1.015 6 V CB -0.460 31.368 31.823 0.008 0.000 0.642 6 V HN 0.268 nan 8.190 nan 0.000 0.446 7 L N -0.341 120.890 121.223 0.013 0.000 2.042 7 L HA -0.226 4.122 4.340 0.015 0.000 0.210 7 L C 2.573 179.452 176.870 0.015 0.000 1.076 7 L CA 1.807 56.656 54.840 0.015 0.000 0.749 7 L CB -0.703 41.363 42.059 0.012 0.000 0.893 7 L HN 0.400 nan 8.230 nan 0.000 0.432 8 E N -0.494 119.713 120.200 0.012 0.000 2.077 8 E HA -0.175 4.184 4.350 0.015 0.000 0.193 8 E C 2.114 178.722 176.600 0.014 0.000 0.989 8 E CA 1.770 58.177 56.400 0.011 0.000 0.800 8 E CB -0.109 29.597 29.700 0.009 0.000 0.746 8 E HN 0.424 nan 8.360 nan 0.000 0.452 9 T N 1.071 115.635 114.554 0.017 0.000 2.821 9 T HA -0.074 4.285 4.350 0.015 0.000 0.267 9 T C 1.945 176.663 174.700 0.030 0.000 1.046 9 T CA 0.689 62.802 62.100 0.022 0.000 1.139 9 T CB -0.123 68.759 68.868 0.023 0.000 0.871 9 T HN 0.091 nan 8.240 nan 0.000 0.454 10 I N 0.801 121.390 120.570 0.032 0.000 2.179 10 I HA -0.201 3.978 4.170 0.015 0.000 0.242 10 I C 2.474 178.611 176.117 0.034 0.000 1.088 10 I CA 1.440 62.765 61.300 0.042 0.000 1.357 10 I CB -0.220 37.804 38.000 0.040 0.000 1.051 10 I HN 0.188 nan 8.210 nan 0.000 0.409 11 K N 0.598 121.012 120.400 0.023 0.000 2.211 11 K HA -0.087 4.242 4.320 0.015 0.000 0.203 11 K C 2.031 178.637 176.600 0.010 0.000 1.050 11 K CA 1.341 57.638 56.287 0.016 0.000 0.945 11 K CB -0.166 32.341 32.500 0.012 0.000 0.732 11 K HN 0.321 nan 8.250 nan 0.000 0.451 12 A N 1.307 124.134 122.820 0.011 0.000 2.072 12 A HA -0.038 4.291 4.320 0.015 0.000 0.216 12 A C 0.983 178.567 177.584 -0.001 0.000 1.156 12 A CA -0.044 51.995 52.037 0.004 0.000 0.701 12 A CB -0.155 18.849 19.000 0.007 0.000 0.816 12 A HN 0.122 nan 8.150 nan 0.000 0.458 13 R N 1.227 121.732 120.500 0.008 0.000 2.502 13 R HA 0.090 4.439 4.340 0.015 0.000 0.292 13 R C -0.795 175.481 176.300 -0.040 0.000 0.998 13 R CA 0.392 56.489 56.100 -0.004 0.000 1.056 13 R CB 0.166 30.485 30.300 0.031 0.000 0.939 13 R HN 0.206 nan 8.270 nan 0.000 0.411 14 R N 1.946 122.401 120.500 -0.074 0.000 2.837 14 R HA 0.268 4.617 4.340 0.015 0.000 0.271 14 R C -0.820 175.392 176.300 -0.147 0.000 0.993 14 R CA -0.935 55.109 56.100 -0.094 0.000 0.931 14 R CB 2.083 32.340 30.300 -0.072 0.000 1.206 14 R HN 0.538 nan 8.270 nan 0.000 0.474 15 S N 0.791 116.407 115.700 -0.139 0.000 2.448 15 S HA 0.296 4.775 4.470 0.015 0.000 0.279 15 S C 0.005 174.530 174.600 -0.125 0.000 1.195 15 S CA -0.528 57.591 58.200 -0.135 0.000 1.051 15 S CB 0.621 63.769 63.200 -0.087 0.000 0.948 15 S HN 0.202 nan 8.310 nan 0.000 0.493 16 V N 5.190 125.033 119.914 -0.119 0.000 2.483 16 V HA 0.453 4.582 4.120 0.015 0.000 0.295 16 V C 0.645 176.573 176.094 -0.278 0.000 1.035 16 V CA -0.631 61.530 62.300 -0.230 0.000 0.896 16 V CB 1.636 33.276 31.823 -0.305 0.000 0.986 16 V HN 0.831 nan 8.190 nan 0.000 0.447 17 R N 2.561 122.803 120.500 -0.430 0.000 2.629 17 R HA 0.612 4.961 4.340 0.015 0.000 0.408 17 R C -0.177 175.898 176.300 -0.374 0.000 1.057 17 R CA -0.026 55.686 56.100 -0.646 0.000 1.119 17 R CB 1.392 31.069 30.300 -1.040 0.000 1.403 17 R HN 0.667 nan 8.270 nan 0.000 0.576 18 A N 0.712 123.299 122.820 -0.388 0.000 2.437 18 A HA 0.653 4.982 4.320 0.015 0.000 0.293 18 A C -1.664 175.697 177.584 -0.371 0.000 1.038 18 A CA -0.495 51.428 52.037 -0.191 0.000 0.708 18 A CB 0.921 19.839 19.000 -0.137 0.000 1.251 18 A HN 0.186 nan 8.150 nan 0.000 0.409 19 Y N 0.554 120.903 120.300 0.082 0.000 2.462 19 Y HA 0.453 5.012 4.550 0.015 0.000 0.346 19 Y C 0.335 176.299 175.900 0.106 0.000 0.976 19 Y CA -0.397 57.765 58.100 0.104 0.000 1.044 19 Y CB 1.925 40.465 38.460 0.134 0.000 1.230 19 Y HN 0.880 nan 8.280 nan 0.000 0.455 20 D N 0.497 121.056 120.400 0.265 0.000 2.368 20 D HA 0.152 4.801 4.640 0.015 0.000 0.240 20 D C 0.846 177.281 176.300 0.225 0.000 1.169 20 D CA 0.095 54.219 54.000 0.207 0.000 0.906 20 D CB 0.928 41.847 40.800 0.199 0.000 1.187 20 D HN 0.541 nan 8.370 nan 0.000 0.435 21 R N 0.184 120.776 120.500 0.153 0.000 2.235 21 R HA -0.022 4.327 4.340 0.015 0.000 0.213 21 R C 0.406 176.794 176.300 0.145 0.000 1.059 21 R CA 0.228 56.408 56.100 0.134 0.000 0.997 21 R CB 0.022 30.373 30.300 0.084 0.000 0.884 21 R HN 0.067 nan 8.270 nan 0.000 0.462 22 K N 1.621 122.126 120.400 0.175 0.000 2.416 22 K HA -0.026 4.303 4.320 0.015 0.000 0.283 22 K C -0.238 176.512 176.600 0.251 0.000 1.037 22 K CA -0.212 56.186 56.287 0.186 0.000 0.995 22 K CB 0.983 33.571 32.500 0.146 0.000 0.938 22 K HN 0.035 nan 8.250 nan 0.000 0.475 23 Q N 3.017 122.916 119.800 0.165 0.000 2.392 23 Q HA 0.242 4.591 4.340 0.015 0.000 0.262 23 Q C 0.381 176.480 176.000 0.165 0.000 1.003 23 Q CA 0.147 56.022 55.803 0.120 0.000 0.888 23 Q CB 0.345 29.125 28.738 0.070 0.000 1.260 23 Q HN 0.706 nan 8.270 nan 0.000 0.435 24 I N 0.606 121.205 120.570 0.048 0.000 2.823 24 I HA 0.497 4.676 4.170 0.015 0.000 0.290 24 I C -2.021 174.129 176.117 0.055 0.000 1.091 24 I CA -2.353 58.952 61.300 0.007 0.000 1.365 24 I CB 0.534 38.432 38.000 -0.169 0.000 1.427 24 I HN 0.499 nan 8.210 nan 0.000 0.583 25 P HA 0.157 nan 4.420 nan 0.000 0.271 25 P C 0.248 177.560 177.300 0.021 0.000 1.218 25 P CA -0.250 62.885 63.100 0.058 0.000 0.780 25 P CB 1.238 32.982 31.700 0.073 0.000 0.901 26 A N 2.549 125.379 122.820 0.016 0.000 1.908 26 A HA -0.234 4.095 4.320 0.015 0.000 0.218 26 A C 1.727 179.309 177.584 -0.004 0.000 1.181 26 A CA 1.978 54.016 52.037 0.002 0.000 0.627 26 A CB -1.226 17.777 19.000 0.005 0.000 0.818 26 A HN 0.483 nan 8.150 nan 0.000 0.445 27 D N 0.157 120.559 120.400 0.003 0.000 2.117 27 D HA -0.117 4.532 4.640 0.015 0.000 0.197 27 D C 1.428 177.722 176.300 -0.011 0.000 0.987 27 D CA 1.450 55.449 54.000 -0.002 0.000 0.829 27 D CB -0.364 40.439 40.800 0.005 0.000 0.961 27 D HN 0.401 nan 8.370 nan 0.000 0.460 28 D N -0.087 120.309 120.400 -0.006 0.000 2.117 28 D HA -0.111 4.538 4.640 0.015 0.000 0.198 28 D C 2.139 178.414 176.300 -0.041 0.000 0.982 28 D CA 0.283 54.271 54.000 -0.019 0.000 0.828 28 D CB -0.361 40.433 40.800 -0.011 0.000 0.967 28 D HN 0.128 nan 8.370 nan 0.000 0.464 29 L N 1.393 122.590 121.223 -0.042 0.000 2.017 29 L HA -0.138 4.211 4.340 0.015 0.000 0.208 29 L C 1.564 178.395 176.870 -0.065 0.000 1.073 29 L CA 1.682 56.486 54.840 -0.059 0.000 0.745 29 L CB -0.716 41.313 42.059 -0.051 0.000 0.894 29 L HN -0.094 nan 8.230 nan 0.000 0.432 30 N N 0.209 118.881 118.700 -0.046 0.000 2.120 30 N HA -0.153 4.596 4.740 0.015 0.000 0.188 30 N C 1.827 177.303 175.510 -0.057 0.000 1.024 30 N CA 1.602 54.625 53.050 -0.045 0.000 0.852 30 N CB -0.482 37.990 38.487 -0.025 0.000 1.003 30 N HN 0.551 nan 8.380 nan 0.000 0.424 31 A N 1.099 123.887 122.820 -0.054 0.000 1.902 31 A HA -0.050 4.279 4.320 0.015 0.000 0.217 31 A C 2.348 179.879 177.584 -0.089 0.000 1.181 31 A CA 0.873 52.872 52.037 -0.063 0.000 0.623 31 A CB -0.585 18.385 19.000 -0.051 0.000 0.818 31 A HN 0.206 nan 8.150 nan 0.000 0.443 32 I N -0.488 120.024 120.570 -0.097 0.000 2.252 32 I HA -0.231 3.948 4.170 0.015 0.000 0.245 32 I C 2.313 178.307 176.117 -0.206 0.000 1.102 32 I CA 1.022 62.245 61.300 -0.129 0.000 1.385 32 I CB -0.271 37.663 38.000 -0.111 0.000 1.064 32 I HN 0.275 nan 8.210 nan 0.000 0.414 33 L N 0.271 121.369 121.223 -0.208 0.000 2.093 33 L HA -0.206 4.143 4.340 0.015 0.000 0.208 33 L C 2.586 179.268 176.870 -0.313 0.000 1.085 33 L CA 1.336 55.987 54.840 -0.315 0.000 0.755 33 L CB -0.578 41.350 42.059 -0.219 0.000 0.904 33 L HN 0.299 nan 8.230 nan 0.000 0.435 34 E N 0.567 120.677 120.200 -0.149 0.000 2.110 34 E HA -0.246 4.113 4.350 0.015 0.000 0.193 34 E C 2.220 178.816 176.600 -0.005 0.000 0.988 34 E CA 1.141 57.525 56.400 -0.027 0.000 0.804 34 E CB 0.036 29.747 29.700 0.018 0.000 0.745 34 E HN 0.458 nan 8.360 nan 0.000 0.458 35 A N 0.875 123.627 122.820 -0.114 0.000 1.902 35 A HA -0.098 4.231 4.320 0.015 0.000 0.217 35 A C 2.441 179.922 177.584 -0.172 0.000 1.181 35 A CA 1.725 53.696 52.037 -0.110 0.000 0.623 35 A CB -1.290 17.633 19.000 -0.127 0.000 0.818 35 A HN 0.459 nan 8.150 nan 0.000 0.443 36 G N -0.372 108.190 108.800 -0.396 0.000 2.446 36 G HA2 -0.052 3.917 3.960 0.015 0.000 0.217 36 G HA3 -0.052 3.917 3.960 0.015 0.000 0.217 36 G C 1.755 176.229 174.900 -0.710 0.000 1.168 36 G CA 1.576 46.264 45.100 -0.686 0.000 0.771 36 G HN 0.870 nan 8.290 nan 0.000 0.551 37 A N -0.277 122.210 122.820 -0.555 0.000 1.978 37 A HA -0.022 4.307 4.320 0.015 0.000 0.220 37 A C 2.119 179.717 177.584 0.025 0.000 1.170 37 A CA 1.351 53.293 52.037 -0.159 0.000 0.636 37 A CB -0.539 18.463 19.000 0.003 0.000 0.810 37 A HN 0.451 nan 8.150 nan 0.000 0.448 38 Y N -0.173 120.113 120.300 -0.023 0.000 2.529 38 Y HA 0.398 4.957 4.550 0.015 0.000 0.290 38 Y C 1.606 177.566 175.900 0.101 0.000 1.177 38 Y CA -0.248 57.892 58.100 0.065 0.000 1.305 38 Y CB -0.396 38.070 38.460 0.009 0.000 1.047 38 Y HN 0.350 nan 8.280 nan 0.000 0.522 39 A N 1.919 124.843 122.820 0.173 0.000 2.466 39 A HA 0.195 4.524 4.320 0.015 0.000 0.238 39 A C -2.045 175.786 177.584 0.412 0.000 1.074 39 A CA -1.092 51.077 52.037 0.220 0.000 0.774 39 A CB -0.498 18.557 19.000 0.092 0.000 1.015 39 A HN 0.057 nan 8.150 nan 0.000 0.498 40 P HA 0.270 nan 4.420 nan 0.000 0.275 40 P C -0.508 176.927 177.300 0.226 0.000 1.228 40 P CA -0.019 63.200 63.100 0.198 0.000 0.786 40 P CB 1.090 32.838 31.700 0.081 0.000 0.927 41 S N 0.326 116.045 115.700 0.032 0.000 2.549 41 S HA 0.695 5.173 4.470 0.015 0.000 0.280 41 S C 0.304 174.761 174.600 -0.237 0.000 1.109 41 S CA -0.684 57.398 58.200 -0.196 0.000 0.905 41 S CB 1.381 64.180 63.200 -0.669 0.000 1.081 41 S HN 0.574 nan 8.310 nan 0.000 0.477 45 Y N 1.375 121.518 120.300 -0.261 0.000 2.293 45 Y HA -0.026 4.533 4.550 0.015 0.000 0.291 45 Y C 1.188 176.807 175.900 -0.468 0.000 1.137 45 Y CA 1.485 59.405 58.100 -0.301 0.000 1.202 45 Y CB -0.122 38.221 38.460 -0.195 0.000 0.990 45 Y HN 0.409 nan 8.280 nan 0.000 0.537 46 E N -0.469 119.391 120.200 -0.567 0.000 2.328 46 E HA -0.262 4.097 4.350 0.015 0.000 0.233 46 E C 0.746 176.996 176.600 -0.585 0.000 1.219 46 E CA 0.552 56.452 56.400 -0.834 0.000 0.717 46 E CB -1.549 27.912 29.700 -0.399 0.000 1.210 46 E HN 0.602 nan 8.360 nan 0.000 0.381 47 T N -2.911 111.340 114.554 -0.507 0.000 3.113 47 T HA -0.003 4.356 4.350 0.015 0.000 0.256 47 T C 0.750 175.399 174.700 -0.086 0.000 1.131 47 T CA 0.088 62.055 62.100 -0.222 0.000 1.074 47 T CB -0.374 68.373 68.868 -0.202 0.000 0.944 47 T HN 0.377 nan 8.240 nan 0.000 0.516 48 W N 1.728 122.944 121.300 -0.140 0.000 2.089 48 W HA 0.601 5.270 4.660 0.014 0.000 0.355 48 W C 0.000 176.365 176.519 -0.258 0.000 1.305 48 W CA -1.598 55.596 57.345 -0.252 0.000 1.281 48 W CB -0.546 28.680 29.460 -0.390 0.000 1.183 48 W HN 0.149 nan 8.180 nan 0.000 0.604 49 H N -0.075 118.944 119.070 -0.085 0.000 2.851 49 H HA 0.518 5.084 4.556 0.015 0.000 0.372 49 H C -1.670 173.391 175.328 -0.446 0.000 1.158 49 H CA -1.303 54.580 56.048 -0.276 0.000 1.159 49 H CB 1.067 30.812 29.762 -0.030 0.000 1.757 49 H HN 0.219 nan 8.280 nan 0.000 0.546 50 F N 2.390 122.188 119.950 -0.255 0.000 2.434 50 F HA 0.327 4.863 4.527 0.015 0.000 0.355 50 F C -0.100 175.629 175.800 -0.119 0.000 1.115 50 F CA -0.808 57.084 58.000 -0.180 0.000 1.010 50 F CB 1.656 40.494 39.000 -0.270 0.000 1.234 50 F HN 0.347 nan 8.300 nan 0.000 0.439 51 T N 2.881 117.529 114.554 0.157 0.000 2.853 51 T HA 0.587 4.945 4.350 0.015 0.000 0.317 51 T C 0.128 174.856 174.700 0.047 0.000 1.059 51 T CA -0.516 61.660 62.100 0.126 0.000 0.954 51 T CB 0.682 69.634 68.868 0.140 0.000 0.994 51 T HN 0.647 nan 8.240 nan 0.000 0.479 52 A N 3.743 126.574 122.820 0.019 0.000 2.310 52 A HA 0.567 4.896 4.320 0.015 0.000 0.300 52 A C 0.158 177.724 177.584 -0.031 0.000 1.269 52 A CA -0.512 51.511 52.037 -0.024 0.000 0.909 52 A CB 0.052 19.029 19.000 -0.038 0.000 1.144 52 A HN 0.664 nan 8.150 nan 0.000 0.540 53 V N 2.929 122.810 119.914 -0.056 0.000 2.333 53 V HA 0.132 4.261 4.120 0.015 0.000 0.274 53 V C 0.322 176.364 176.094 -0.087 0.000 1.028 53 V CA -0.400 61.862 62.300 -0.064 0.000 0.851 53 V CB 0.762 32.538 31.823 -0.079 0.000 1.000 53 V HN 1.003 nan 8.190 nan 0.000 0.456 54 C N 3.632 122.898 119.300 -0.057 0.000 3.000 54 C HA 0.272 4.741 4.460 0.015 0.000 0.286 54 C C 0.974 175.944 174.990 -0.032 0.000 1.343 54 C CA -0.555 58.433 59.018 -0.049 0.000 1.742 54 C CB -1.183 26.538 27.740 -0.031 0.000 2.200 54 C HN 0.864 nan 8.230 nan 0.000 0.621 55 N N 0.953 119.633 118.700 -0.033 0.000 2.444 55 N HA 0.130 4.879 4.740 0.015 0.000 0.262 55 N C 0.790 176.295 175.510 -0.008 0.000 0.974 55 N CA 0.142 53.187 53.050 -0.008 0.000 0.933 55 N CB 1.456 39.945 38.487 0.003 0.000 1.137 55 N HN 0.101 nan 8.380 nan 0.000 0.498 56 T N 2.215 116.780 114.554 0.018 0.000 2.759 56 T HA -0.093 4.266 4.350 0.015 0.000 0.269 56 T C 1.902 176.635 174.700 0.054 0.000 1.042 56 T CA 1.182 63.311 62.100 0.048 0.000 1.140 56 T CB 0.159 69.073 68.868 0.076 0.000 0.864 56 T HN 0.348 nan 8.240 nan 0.000 0.455 57 V N 1.507 121.449 119.914 0.048 0.000 2.295 57 V HA -0.196 3.933 4.120 0.015 0.000 0.246 57 V C 2.419 178.548 176.094 0.058 0.000 1.049 57 V CA 1.649 63.982 62.300 0.054 0.000 1.024 57 V CB -0.461 31.394 31.823 0.052 0.000 0.648 57 V HN 0.499 nan 8.190 nan 0.000 0.447 58 K N -0.233 120.207 120.400 0.066 0.000 2.097 58 K HA -0.065 4.264 4.320 0.015 0.000 0.205 58 K C 2.116 178.713 176.600 -0.005 0.000 1.050 58 K CA 1.158 57.521 56.287 0.127 0.000 0.938 58 K CB -0.298 32.291 32.500 0.150 0.000 0.718 58 K HN 0.349 nan 8.250 nan 0.000 0.442 59 L N 1.271 122.444 121.223 -0.082 0.000 2.046 59 L HA -0.208 4.141 4.340 0.015 0.000 0.208 59 L C 2.292 179.110 176.870 -0.086 0.000 1.077 59 L CA 1.427 56.114 54.840 -0.254 0.000 0.747 59 L CB -0.386 41.377 42.059 -0.494 0.000 0.896 59 L HN 0.235 nan 8.230 nan 0.000 0.432 60 E N -0.100 120.127 120.200 0.044 0.000 2.077 60 E HA -0.231 4.128 4.350 0.015 0.000 0.193 60 E C 2.088 178.657 176.600 -0.052 0.000 0.989 60 E CA 1.182 57.627 56.400 0.073 0.000 0.800 60 E CB -0.066 29.691 29.700 0.094 0.000 0.746 60 E HN 0.535 nan 8.360 nan 0.000 0.452 61 E N 0.623 120.745 120.200 -0.129 0.000 2.077 61 E HA -0.201 4.158 4.350 0.015 0.000 0.193 61 E C 2.174 178.422 176.600 -0.586 0.000 0.989 61 E CA 0.687 56.920 56.400 -0.280 0.000 0.800 61 E CB -0.090 29.497 29.700 -0.189 0.000 0.746 61 E HN 0.091 nan 8.360 nan 0.000 0.452 62 L N 1.824 122.601 121.223 -0.743 0.000 2.046 62 L HA -0.194 4.155 4.340 0.015 0.000 0.208 62 L C 1.933 178.617 176.870 -0.310 0.000 1.077 62 L CA 1.944 56.381 54.840 -0.671 0.000 0.747 62 L CB -0.647 41.154 42.059 -0.430 0.000 0.896 62 L HN 0.017 nan 8.230 nan 0.000 0.432 63 N N -0.723 117.881 118.700 -0.160 0.000 2.149 63 N HA -0.216 4.533 4.740 0.015 0.000 0.188 63 N C 1.770 177.232 175.510 -0.080 0.000 1.019 63 N CA 1.332 54.347 53.050 -0.058 0.000 0.857 63 N CB -0.065 38.448 38.487 0.044 0.000 0.997 63 N HN 0.346 nan 8.380 nan 0.000 0.426 64 E N 0.339 120.477 120.200 -0.104 0.000 2.110 64 E HA -0.146 4.213 4.350 0.015 0.000 0.193 64 E C 2.077 178.610 176.600 -0.111 0.000 0.988 64 E CA 0.891 57.242 56.400 -0.082 0.000 0.804 64 E CB -0.166 29.490 29.700 -0.074 0.000 0.745 64 E HN 0.439 nan 8.360 nan 0.000 0.458 65 R N 0.012 120.408 120.500 -0.172 0.000 2.090 65 R HA 0.052 4.400 4.340 0.015 0.000 0.228 65 R C 2.534 178.722 176.300 -0.186 0.000 1.110 65 R CA 0.648 56.655 56.100 -0.155 0.000 0.973 65 R CB -0.173 30.033 30.300 -0.157 0.000 0.869 65 R HN 0.156 nan 8.270 nan 0.000 0.440 66 I N 0.869 121.303 120.570 -0.228 0.000 2.226 66 I HA -0.307 3.872 4.170 0.015 0.000 0.245 66 I C 1.979 177.818 176.117 -0.462 0.000 1.100 66 I CA 1.451 62.522 61.300 -0.381 0.000 1.374 66 I CB -0.171 37.642 38.000 -0.312 0.000 1.057 66 I HN 0.112 nan 8.210 nan 0.000 0.413 67 K N 0.695 120.992 120.400 -0.172 0.000 2.063 67 K HA -0.154 4.174 4.320 0.015 0.000 0.208 67 K C 2.174 178.723 176.600 -0.085 0.000 1.048 67 K CA 1.559 57.827 56.287 -0.032 0.000 0.928 67 K CB -0.578 31.951 32.500 0.049 0.000 0.713 67 K HN 0.460 nan 8.250 nan 0.000 0.442 68 G N 1.086 109.820 108.800 -0.111 0.000 2.442 68 G HA2 -0.284 3.685 3.960 0.015 0.000 0.219 68 G HA3 -0.284 3.685 3.960 0.015 0.000 0.219 68 G C 1.604 176.451 174.900 -0.088 0.000 1.141 68 G CA 1.030 46.073 45.100 -0.095 0.000 0.763 68 G HN 0.371 nan 8.290 nan 0.000 0.554 69 A N 0.664 123.402 122.820 -0.137 0.000 1.858 69 A HA 0.119 4.447 4.320 0.015 0.000 0.216 69 A C 2.153 179.741 177.584 0.008 0.000 1.190 69 A CA 1.487 53.458 52.037 -0.110 0.000 0.617 69 A CB -0.584 18.290 19.000 -0.210 0.000 0.827 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 F N 0.373 120.285 119.950 -0.062 0.000 2.161 70 F HA -0.141 4.392 4.527 0.011 0.000 0.300 70 F C 2.823 178.557 175.800 -0.110 0.000 1.089 70 F CA 0.360 58.310 58.000 -0.084 0.000 1.282 70 F CB -1.216 37.716 39.000 -0.113 0.000 1.010 70 F HN 0.279 nan 8.300 nan 0.000 0.485 71 A N -0.165 122.662 122.820 0.013 0.000 2.024 71 A HA -0.213 4.116 4.320 0.015 0.000 0.220 71 A C 2.178 179.762 177.584 -0.000 0.000 1.164 71 A CA 1.514 53.459 52.037 -0.152 0.000 0.643 71 A CB -0.685 18.093 19.000 -0.370 0.000 0.806 71 A HN 0.383 nan 8.150 nan 0.000 0.451 72 K N 0.075 120.491 120.400 0.027 0.000 2.432 72 K HA 0.060 4.388 4.320 0.015 0.000 0.196 72 K C 1.079 177.713 176.600 0.056 0.000 1.038 72 K CA 0.409 56.722 56.287 0.043 0.000 0.986 72 K CB -0.001 32.517 32.500 0.030 0.000 0.782 72 K HN 0.377 nan 8.250 nan 0.000 0.485 73 S N 0.566 116.309 115.700 0.071 0.000 2.624 73 S HA 0.000 4.479 4.470 0.015 0.000 0.263 73 S C 0.527 175.149 174.600 0.038 0.000 1.287 73 S CA -0.518 57.718 58.200 0.059 0.000 0.990 73 S CB 0.741 63.979 63.200 0.064 0.000 0.950 73 S HN 0.074 nan 8.310 nan 0.000 0.561 74 D N 0.203 120.616 120.400 0.022 0.000 2.338 74 D HA 0.079 4.728 4.640 0.015 0.000 0.208 74 D C -0.166 176.131 176.300 -0.004 0.000 0.997 74 D CA 0.210 54.218 54.000 0.013 0.000 0.880 74 D CB -0.164 40.642 40.800 0.011 0.000 0.980 74 D HN 0.604 nan 8.370 nan 0.000 0.509 75 D N 2.006 122.393 120.400 -0.020 0.000 2.451 75 D HA -0.098 4.551 4.640 0.015 0.000 0.254 75 D C 1.341 177.606 176.300 -0.059 0.000 1.204 75 D CA 0.242 54.214 54.000 -0.047 0.000 0.896 75 D CB 0.949 41.704 40.800 -0.075 0.000 1.136 75 D HN -0.045 nan 8.370 nan 0.000 0.499 76 K N 2.958 123.330 120.400 -0.046 0.000 2.034 76 K HA -0.344 3.985 4.320 0.015 0.000 0.214 76 K C 2.097 178.653 176.600 -0.074 0.000 1.051 76 K CA 2.145 58.407 56.287 -0.043 0.000 0.931 76 K CB -0.395 32.086 32.500 -0.033 0.000 0.715 76 K HN 0.684 nan 8.250 nan 0.000 0.446 77 H N -0.472 118.537 119.070 -0.102 0.000 2.387 77 H HA -0.002 4.563 4.556 0.015 0.000 0.299 77 H C 2.134 177.311 175.328 -0.253 0.000 1.099 77 H CA 1.373 57.331 56.048 -0.149 0.000 1.315 77 H CB -0.931 28.748 29.762 -0.139 0.000 1.380 77 H HN 0.344 nan 8.280 nan 0.000 0.513 78 L N -0.421 120.629 121.223 -0.289 0.000 2.095 78 L HA 0.086 4.435 4.340 0.015 0.000 0.204 78 L C 3.293 180.020 176.870 -0.238 0.000 1.080 78 L CA 1.402 55.963 54.840 -0.465 0.000 0.759 78 L CB -0.587 41.197 42.059 -0.458 0.000 0.914 78 L HN 0.242 nan 8.230 nan 0.000 0.439 79 R N 0.304 120.750 120.500 -0.089 0.000 2.105 79 R HA -0.186 4.163 4.340 0.015 0.000 0.239 79 R C 2.183 178.519 176.300 0.061 0.000 1.135 79 R CA 1.488 57.609 56.100 0.035 0.000 0.967 79 R CB -0.127 30.235 30.300 0.103 0.000 0.861 79 R HN 0.422 nan 8.270 nan 0.000 0.442 80 E N -0.212 119.976 120.200 -0.020 0.000 2.077 80 E HA -0.199 4.160 4.350 0.015 0.000 0.193 80 E C 2.096 178.653 176.600 -0.072 0.000 0.989 80 E CA 1.100 57.489 56.400 -0.018 0.000 0.800 80 E CB 0.033 29.702 29.700 -0.052 0.000 0.746 80 E HN 0.283 nan 8.360 nan 0.000 0.452 81 R N -0.131 120.230 120.500 -0.231 0.000 2.075 81 R HA -0.077 4.272 4.340 0.015 0.000 0.232 81 R C 2.492 178.721 176.300 -0.119 0.000 1.126 81 R CA 1.146 57.011 56.100 -0.392 0.000 0.963 81 R CB -0.403 29.391 30.300 -0.843 0.000 0.858 81 R HN 0.183 nan 8.270 nan 0.000 0.435 82 G N 0.042 108.805 108.800 -0.061 0.000 2.422 82 G HA2 -0.208 3.761 3.960 0.015 0.000 0.218 82 G HA3 -0.208 3.761 3.960 0.015 0.000 0.218 82 G C 1.030 175.804 174.900 -0.210 0.000 1.140 82 G CA 0.581 45.630 45.100 -0.085 0.000 0.775 82 G HN 0.351 nan 8.290 nan 0.000 0.545 83 H N -0.330 118.759 119.070 0.032 0.000 2.551 83 H HA 0.257 4.817 4.556 0.006 0.000 0.271 83 H C 0.997 176.347 175.328 0.038 0.000 0.984 83 H CA 0.010 56.076 56.048 0.031 0.000 1.164 83 H CB 0.333 30.105 29.762 0.016 0.000 1.437 83 H HN 0.266 nan 8.280 nan 0.000 0.550 84 S N 0.847 116.621 115.700 0.124 0.000 2.576 84 S HA 0.007 4.486 4.470 0.015 0.000 0.276 84 S C 1.250 175.922 174.600 0.120 0.000 1.339 84 S CA -0.303 57.970 58.200 0.122 0.000 1.039 84 S CB 0.969 64.257 63.200 0.147 0.000 0.902 84 S HN 0.261 nan 8.310 nan 0.000 0.516 85 E N 1.790 122.053 120.200 0.106 0.000 2.481 85 E HA 0.066 4.425 4.350 0.015 0.000 0.198 85 E C 1.429 178.087 176.600 0.095 0.000 1.027 85 E CA 0.569 57.022 56.400 0.090 0.000 0.900 85 E CB 0.473 30.215 29.700 0.071 0.000 0.993 85 E HN 0.867 nan 8.360 nan 0.000 0.482 86 T N -3.514 111.112 114.554 0.119 0.000 2.966 86 T HA 0.036 4.394 4.350 0.015 0.000 0.254 86 T C 0.690 175.466 174.700 0.126 0.000 0.961 86 T CA -0.442 61.730 62.100 0.120 0.000 0.915 86 T CB -0.496 68.438 68.868 0.110 0.000 1.186 86 T HN 0.008 nan 8.240 nan 0.000 0.505 87 Y N 2.237 122.553 120.300 0.026 0.000 2.805 87 Y HA 0.349 4.909 4.550 0.015 0.000 0.331 87 Y C -0.127 175.718 175.900 -0.091 0.000 1.241 87 Y CA -1.151 56.944 58.100 -0.009 0.000 1.546 87 Y CB 0.009 38.478 38.460 0.016 0.000 1.248 87 Y HN 0.434 nan 8.280 nan 0.000 0.559 88 C N 8.486 127.233 119.300 -0.922 0.000 2.442 88 C HA 0.282 4.751 4.460 0.015 0.000 0.335 88 C C 1.495 175.684 174.990 -1.336 0.000 1.134 88 C CA -0.649 57.731 59.018 -1.062 0.000 1.344 88 C CB -1.379 25.639 27.740 -1.203 0.000 1.956 88 C HN 1.171 nan 8.230 nan 0.000 0.438 89 C N 3.345 121.963 119.300 -1.138 0.000 2.419 89 C HA -0.060 4.409 4.460 0.015 0.000 0.281 89 C C 1.566 176.091 174.990 -0.775 0.000 1.336 89 C CA 1.242 59.793 59.018 -0.778 0.000 1.770 89 C CB -2.064 25.587 27.740 -0.149 0.000 1.929 89 C HN 0.959 nan 8.230 nan 0.000 0.509 90 Y N -2.850 117.069 120.300 -0.636 0.000 2.524 90 Y HA 0.507 5.065 4.550 0.013 0.000 0.266 90 Y C 0.771 176.491 175.900 -0.299 0.000 1.180 90 Y CA -1.394 56.449 58.100 -0.428 0.000 1.244 90 Y CB -1.295 37.013 38.460 -0.255 0.000 1.125 90 Y HN 0.240 nan 8.280 nan 0.000 0.524 91 Y N 1.037 121.034 120.300 -0.504 0.000 4.079 91 Y HA -0.355 4.205 4.550 0.016 0.000 0.223 91 Y C 0.572 176.399 175.900 -0.122 0.000 1.155 91 Y CA 0.807 58.765 58.100 -0.236 0.000 1.805 91 Y CB -3.064 35.473 38.460 0.129 0.000 1.571 91 Y HN 0.642 nan 8.280 nan 0.000 0.654 92 H N -3.899 114.985 119.070 -0.309 0.000 2.861 92 H HA -0.140 4.425 4.556 0.015 0.000 0.289 92 H C 1.168 176.577 175.328 0.135 0.000 1.176 92 H CA 0.637 56.653 56.048 -0.052 0.000 1.146 92 H CB -1.295 28.468 29.762 0.003 0.000 1.330 92 H HN 0.712 nan 8.280 nan 0.000 0.379 93 A N 1.604 124.489 122.820 0.108 0.000 2.531 93 A HA 0.203 4.532 4.320 0.015 0.000 0.236 93 A C -0.308 177.276 177.584 -0.001 0.000 1.062 93 A CA -0.192 51.684 52.037 -0.268 0.000 0.760 93 A CB 0.442 19.018 19.000 -0.705 0.000 0.995 93 A HN 0.121 nan 8.150 nan 0.000 0.501 94 P HA 0.021 nan 4.420 nan 0.000 0.229 94 P C 0.213 177.476 177.300 -0.062 0.000 1.160 94 P CA 1.068 64.171 63.100 0.005 0.000 0.777 94 P CB 0.207 31.928 31.700 0.035 0.000 0.814 95 T N 0.924 115.404 114.554 -0.123 0.000 2.921 95 T HA 0.502 4.861 4.350 0.015 0.000 0.297 95 T C -1.207 173.386 174.700 -0.177 0.000 1.013 95 T CA -0.367 61.650 62.100 -0.138 0.000 0.990 95 T CB 1.693 70.496 68.868 -0.108 0.000 1.023 95 T HN -0.186 nan 8.240 nan 0.000 0.447 96 L N 4.209 125.314 121.223 -0.196 0.000 2.381 96 L HA 0.721 5.070 4.340 0.015 0.000 0.274 96 L C -1.135 175.660 176.870 -0.126 0.000 0.988 96 L CA -0.599 54.133 54.840 -0.181 0.000 0.824 96 L CB 1.675 43.565 42.059 -0.283 0.000 1.263 96 L HN 0.462 nan 8.230 nan 0.000 0.410 97 V N 6.580 126.434 119.914 -0.101 0.000 2.364 97 V HA 0.390 4.519 4.120 0.015 0.000 0.272 97 V C 0.348 176.405 176.094 -0.063 0.000 1.036 97 V CA -0.396 61.858 62.300 -0.077 0.000 0.880 97 V CB 1.031 32.794 31.823 -0.101 0.000 0.991 97 V HN 0.570 nan 8.190 nan 0.000 0.460 98 I N 5.442 126.001 120.570 -0.018 0.000 2.352 98 I HA 0.274 4.453 4.170 0.015 0.000 0.290 98 I C -0.255 175.900 176.117 0.064 0.000 1.036 98 I CA -0.247 61.055 61.300 0.004 0.000 1.336 98 I CB 1.340 39.352 38.000 0.020 0.000 1.407 98 I HN 0.290 nan 8.210 nan 0.000 0.497 99 V N 6.254 126.197 119.914 0.048 0.000 2.347 99 V HA 0.383 4.512 4.120 0.015 0.000 0.280 99 V C 0.178 176.369 176.094 0.161 0.000 1.021 99 V CA -0.298 62.076 62.300 0.124 0.000 0.847 99 V CB 1.249 33.119 31.823 0.079 0.000 0.990 99 V HN 0.889 nan 8.190 nan 0.000 0.444 100 S N 4.148 119.969 115.700 0.202 0.000 2.638 100 S HA 0.844 5.323 4.470 0.015 0.000 0.302 100 S C -0.829 173.874 174.600 0.172 0.000 1.096 100 S CA -0.793 57.567 58.200 0.267 0.000 0.953 100 S CB 2.726 66.132 63.200 0.343 0.000 1.107 100 S HN 0.577 nan 8.310 nan 0.000 0.503 101 N N 0.182 118.859 118.700 -0.038 0.000 2.710 101 N HA 0.226 4.975 4.740 0.015 0.000 0.257 101 N C -1.825 173.319 175.510 -0.610 0.000 1.327 101 N CA -0.652 52.098 53.050 -0.499 0.000 0.861 101 N CB 2.044 40.441 38.487 -0.149 0.000 1.532 101 N HN 0.914 nan 8.380 nan 0.000 0.499 102 E N 1.109 120.911 120.200 -0.664 0.000 2.373 102 E HA 0.268 4.627 4.350 0.015 0.000 0.267 102 E C -1.912 174.627 176.600 -0.102 0.000 1.032 102 E CA -1.308 54.963 56.400 -0.215 0.000 0.889 102 E CB 1.136 30.764 29.700 -0.119 0.000 0.984 102 E HN 0.343 nan 8.360 nan 0.000 0.425 103 P HA -0.006 nan 4.420 nan 0.000 0.257 103 P C 0.719 177.975 177.300 -0.074 0.000 1.325 103 P CA 0.155 63.279 63.100 0.039 0.000 0.850 103 P CB 0.272 32.037 31.700 0.108 0.000 1.324 104 K N 0.149 120.465 120.400 -0.139 0.000 2.044 104 K HA -0.125 4.204 4.320 0.015 0.000 0.210 104 K C 0.834 177.278 176.600 -0.261 0.000 1.049 104 K CA 1.216 57.400 56.287 -0.171 0.000 0.927 104 K CB 0.066 32.450 32.500 -0.193 0.000 0.713 104 K HN 0.159 nan 8.250 nan 0.000 0.443 105 Q N -0.220 119.300 119.800 -0.468 0.000 2.222 105 Q HA -0.000 4.348 4.340 0.015 0.000 0.252 105 Q C 0.837 176.393 176.000 -0.739 0.000 0.926 105 Q CA -0.290 54.975 55.803 -0.896 0.000 0.899 105 Q CB 0.763 28.421 28.738 -1.800 0.000 1.250 105 Q HN 0.509 nan 8.270 nan 0.000 0.441 106 W N 1.507 122.435 121.300 -0.621 0.000 2.465 106 W HA -0.090 4.578 4.660 0.014 0.000 0.268 106 W C 0.506 176.960 176.519 -0.108 0.000 1.242 106 W CA 0.360 57.574 57.345 -0.220 0.000 1.248 106 W CB -0.371 29.068 29.460 -0.035 0.000 1.118 106 W HN 0.757 nan 8.180 nan 0.000 0.587 107 W N 0.735 121.684 121.300 -0.586 0.000 3.405 107 W HA 0.640 5.310 4.660 0.016 0.000 0.300 107 W C 1.838 178.141 176.519 -0.359 0.000 1.286 107 W CA -0.084 56.893 57.345 -0.613 0.000 1.762 107 W CB -1.323 27.548 29.460 -0.981 0.000 1.087 107 W HN -0.088 nan 8.180 nan 0.000 0.703 108 A N 1.766 124.299 122.820 -0.478 0.000 1.927 108 A HA 0.031 4.360 4.320 0.015 0.000 0.220 108 A C 1.844 179.038 177.584 -0.651 0.000 1.185 108 A CA 1.798 53.519 52.037 -0.527 0.000 0.639 108 A CB -1.341 17.314 19.000 -0.575 0.000 0.820 108 A HN 0.421 nan 8.150 nan 0.000 0.451 112 C N 2.053 121.533 119.300 0.300 0.000 2.413 112 C HA 0.092 4.560 4.460 0.015 0.000 0.276 112 C C 2.790 177.888 174.990 0.179 0.000 1.248 112 C CA 1.585 60.765 59.018 0.271 0.000 1.742 112 C CB -0.989 26.883 27.740 0.221 0.000 2.017 112 C HN 0.523 nan 8.230 nan 0.000 0.481 113 A N -0.843 122.127 122.820 0.250 0.000 1.933 113 A HA -0.200 4.129 4.320 0.015 0.000 0.218 113 A C 2.138 179.831 177.584 0.182 0.000 1.175 113 A CA 2.118 54.348 52.037 0.321 0.000 0.628 113 A CB -1.040 18.203 19.000 0.404 0.000 0.814 113 A HN 0.677 nan 8.150 nan 0.000 0.444 114 C N -1.027 118.376 119.300 0.172 0.000 2.432 114 C HA 0.026 4.495 4.460 0.015 0.000 0.277 114 C C 3.324 178.325 174.990 0.019 0.000 1.249 114 C CA 0.813 59.905 59.018 0.124 0.000 1.725 114 C CB -1.368 26.477 27.740 0.176 0.000 2.028 114 C HN 0.710 nan 8.230 nan 0.000 0.477 115 A N 0.414 123.215 122.820 -0.032 0.000 1.883 115 A HA -0.158 4.171 4.320 0.015 0.000 0.217 115 A C 2.024 179.401 177.584 -0.345 0.000 1.186 115 A CA 1.786 53.651 52.037 -0.288 0.000 0.624 115 A CB -0.629 18.114 19.000 -0.428 0.000 0.822 115 A HN 0.601 nan 8.150 nan 0.000 0.444 116 I N -0.873 119.501 120.570 -0.327 0.000 2.179 116 I HA -0.241 3.938 4.170 0.015 0.000 0.242 116 I C 2.588 178.272 176.117 -0.721 0.000 1.088 116 I CA 1.799 62.735 61.300 -0.608 0.000 1.357 116 I CB -0.266 37.304 38.000 -0.716 0.000 1.051 116 I HN 0.389 nan 8.210 nan 0.000 0.409 117 E N 1.296 121.310 120.200 -0.310 0.000 2.085 117 E HA -0.145 4.214 4.350 0.015 0.000 0.194 117 E C 0.922 177.483 176.600 -0.065 0.000 0.994 117 E CA 0.919 57.270 56.400 -0.082 0.000 0.801 117 E CB -0.144 29.621 29.700 0.109 0.000 0.743 117 E HN 0.340 nan 8.360 nan 0.000 0.453 121 L N 0.576 121.920 121.223 0.202 0.000 2.056 121 L HA -0.042 4.307 4.340 0.015 0.000 0.207 121 L C 2.619 179.520 176.870 0.053 0.000 1.078 121 L CA 1.536 56.441 54.840 0.108 0.000 0.749 121 L CB -0.764 41.343 42.059 0.080 0.000 0.901 121 L HN 0.235 nan 8.230 nan 0.000 0.433 122 A N 0.363 123.195 122.820 0.020 0.000 1.883 122 A HA -0.246 4.082 4.320 0.015 0.000 0.217 122 A C 2.549 180.136 177.584 0.005 0.000 1.186 122 A CA 2.069 54.099 52.037 -0.011 0.000 0.624 122 A CB -0.826 18.142 19.000 -0.053 0.000 0.822 122 A HN 0.410 nan 8.150 nan 0.000 0.444 123 A N -1.177 121.659 122.820 0.027 0.000 1.877 123 A HA -0.106 4.223 4.320 0.015 0.000 0.216 123 A C 2.322 179.927 177.584 0.035 0.000 1.186 123 A CA 2.400 54.453 52.037 0.028 0.000 0.620 123 A CB -1.401 17.636 19.000 0.063 0.000 0.822 123 A HN 0.450 nan 8.150 nan 0.000 0.443 124 T N 0.648 115.235 114.554 0.054 0.000 2.720 124 T HA -0.167 4.192 4.350 0.015 0.000 0.268 124 T C 2.247 176.967 174.700 0.033 0.000 1.037 124 T CA 2.059 64.185 62.100 0.042 0.000 1.144 124 T CB -0.493 68.402 68.868 0.046 0.000 0.864 124 T HN 0.809 nan 8.240 nan 0.000 0.444 125 S N 1.117 116.833 115.700 0.027 0.000 2.469 125 S HA 0.052 4.531 4.470 0.015 0.000 0.238 125 S C 1.603 176.214 174.600 0.019 0.000 0.998 125 S CA 0.664 58.875 58.200 0.018 0.000 0.957 125 S CB -0.556 62.649 63.200 0.008 0.000 0.764 125 S HN 0.490 nan 8.310 nan 0.000 0.514 126 L N 0.697 121.934 121.223 0.022 0.000 2.728 126 L HA 0.415 4.764 4.340 0.015 0.000 0.238 126 L C 1.593 178.499 176.870 0.061 0.000 1.143 126 L CA 0.171 55.029 54.840 0.031 0.000 0.937 126 L CB -0.154 41.914 42.059 0.015 0.000 1.225 126 L HN 0.504 nan 8.230 nan 0.000 0.507 127 G N 0.938 109.776 108.800 0.062 0.000 2.153 127 G HA2 -0.248 3.721 3.960 0.015 0.000 0.252 127 G HA3 -0.248 3.721 3.960 0.015 0.000 0.252 127 G C 0.145 175.113 174.900 0.112 0.000 0.994 127 G CA -0.114 45.044 45.100 0.097 0.000 0.698 127 G HN 0.189 nan 8.290 nan 0.000 0.521 128 I N 1.070 121.656 120.570 0.027 0.000 2.321 128 I HA 0.635 4.814 4.170 0.015 0.000 0.291 128 I C 0.971 177.094 176.117 0.009 0.000 0.998 128 I CA -1.002 60.255 61.300 -0.070 0.000 1.227 128 I CB 0.734 38.654 38.000 -0.134 0.000 1.368 128 I HN 0.303 nan 8.210 nan 0.000 0.466 129 A N 5.741 128.591 122.820 0.050 0.000 2.366 129 A HA 0.652 4.981 4.320 0.015 0.000 0.249 129 A C 0.404 178.110 177.584 0.204 0.000 1.084 129 A CA -0.063 52.035 52.037 0.102 0.000 0.794 129 A CB 0.390 19.419 19.000 0.048 0.000 1.034 129 A HN 0.877 nan 8.150 nan 0.000 0.491 130 S N -1.096 114.701 115.700 0.162 0.000 2.625 130 S HA 0.684 5.163 4.470 0.015 0.000 0.271 130 S C -0.942 173.706 174.600 0.080 0.000 1.161 130 S CA -0.461 57.849 58.200 0.184 0.000 0.820 130 S CB 1.211 64.539 63.200 0.213 0.000 1.137 130 S HN 1.803 nan 8.310 nan 0.000 0.470 131 C N 1.555 120.940 119.300 0.142 0.000 3.090 131 C HA 0.627 5.095 4.460 0.015 0.000 0.347 131 C C -1.499 173.699 174.990 0.346 0.000 1.147 131 C CA -0.509 58.575 59.018 0.111 0.000 1.305 131 C CB 0.947 28.858 27.740 0.286 0.000 1.692 131 C HN 0.988 nan 8.230 nan 0.000 0.506 132 W N 6.640 128.078 121.300 0.228 0.000 2.308 132 W HA 0.413 5.081 4.660 0.013 0.000 0.324 132 W C -1.117 175.570 176.519 0.281 0.000 1.387 132 W CA -0.008 57.589 57.345 0.420 0.000 1.250 132 W CB 0.544 30.242 29.460 0.397 0.000 1.257 132 W HN 0.469 nan 8.180 nan 0.000 0.554 133 I N 6.843 127.626 120.570 0.355 0.000 2.354 133 I HA -0.005 4.174 4.170 0.015 0.000 0.286 133 I C 0.558 176.888 176.117 0.355 0.000 1.007 133 I CA -0.495 60.999 61.300 0.324 0.000 1.167 133 I CB 0.916 39.009 38.000 0.156 0.000 1.320 133 I HN 0.424 nan 8.210 nan 0.000 0.458 134 N N 3.059 122.060 118.700 0.502 0.000 2.280 134 N HA 0.012 4.761 4.740 0.015 0.000 0.192 134 N C 1.223 176.924 175.510 0.318 0.000 1.109 134 N CA 0.375 53.725 53.050 0.500 0.000 0.855 134 N CB 0.409 39.179 38.487 0.473 0.000 0.974 134 N HN 0.377 nan 8.380 nan 0.000 0.482 135 Q N -0.282 119.682 119.800 0.273 0.000 2.436 135 Q HA 0.177 4.526 4.340 0.015 0.000 0.209 135 Q C 1.354 177.441 176.000 0.143 0.000 0.965 135 Q CA 0.544 56.522 55.803 0.290 0.000 0.910 135 Q CB 0.076 29.032 28.738 0.362 0.000 0.980 135 Q HN 0.400 nan 8.270 nan 0.000 0.491 136 L N -1.025 120.254 121.223 0.093 0.000 2.492 136 L HA 0.087 4.436 4.340 0.015 0.000 0.223 136 L C 1.924 178.809 176.870 0.025 0.000 1.132 136 L CA 0.422 55.275 54.840 0.021 0.000 0.850 136 L CB -0.344 41.716 42.059 0.001 0.000 0.966 136 L HN 0.320 nan 8.230 nan 0.000 0.454 137 G N 0.249 109.096 108.800 0.078 0.000 2.446 137 G HA2 -0.297 3.672 3.960 0.015 0.000 0.217 137 G HA3 -0.297 3.672 3.960 0.015 0.000 0.217 137 G C 1.578 176.492 174.900 0.024 0.000 1.168 137 G CA 1.501 46.625 45.100 0.040 0.000 0.771 137 G HN 0.434 nan 8.290 nan 0.000 0.551 138 T N -2.300 112.301 114.554 0.078 0.000 3.060 138 T HA 0.111 4.470 4.350 0.015 0.000 0.249 138 T C 1.948 176.679 174.700 0.051 0.000 1.079 138 T CA 1.467 63.614 62.100 0.078 0.000 1.013 138 T CB 0.180 69.128 68.868 0.133 0.000 0.975 138 T HN 0.362 nan 8.240 nan 0.000 0.518 139 T N -1.208 113.351 114.554 0.007 0.000 2.985 139 T HA 0.066 4.425 4.350 0.015 0.000 0.254 139 T C 2.154 176.816 174.700 -0.063 0.000 1.021 139 T CA 0.433 62.494 62.100 -0.064 0.000 0.957 139 T CB -0.938 67.800 68.868 -0.217 0.000 1.047 139 T HN 0.617 nan 8.240 nan 0.000 0.511 140 C N 1.213 120.484 119.300 -0.047 0.000 2.409 140 C HA 0.041 4.510 4.460 0.015 0.000 0.284 140 C C 1.664 176.633 174.990 -0.034 0.000 1.354 140 C CA 0.409 59.401 59.018 -0.043 0.000 1.787 140 C CB -1.213 26.498 27.740 -0.049 0.000 1.900 140 C HN 0.347 nan 8.230 nan 0.000 0.520 141 D N 0.652 121.033 120.400 -0.031 0.000 2.349 141 D HA 0.094 4.743 4.640 0.015 0.000 0.214 141 D C 0.387 176.676 176.300 -0.019 0.000 1.063 141 D CA 0.350 54.337 54.000 -0.022 0.000 0.847 141 D CB -0.463 40.326 40.800 -0.018 0.000 0.933 141 D HN 0.671 nan 8.370 nan 0.000 0.513 142 D N 1.398 121.782 120.400 -0.027 0.000 2.458 142 D HA -0.035 4.614 4.640 0.015 0.000 0.243 142 D C -1.566 174.722 176.300 -0.020 0.000 1.146 142 D CA -1.396 52.588 54.000 -0.027 0.000 0.877 142 D CB 2.298 43.070 40.800 -0.048 0.000 1.176 142 D HN -0.110 nan 8.370 nan 0.000 0.461 143 P HA -0.158 nan 4.420 nan 0.000 0.215 143 P C 0.730 178.030 177.300 -0.001 0.000 1.157 143 P CA 1.393 64.488 63.100 -0.007 0.000 0.874 143 P CB 0.298 31.995 31.700 -0.005 0.000 0.790 144 E N -0.956 119.243 120.200 -0.001 0.000 2.107 144 E HA -0.086 4.273 4.350 0.015 0.000 0.191 144 E C 2.026 178.647 176.600 0.034 0.000 0.982 144 E CA 0.700 57.110 56.400 0.016 0.000 0.809 144 E CB -1.173 28.531 29.700 0.006 0.000 0.756 144 E HN 0.001 nan 8.360 nan 0.000 0.459 145 V N 1.007 120.920 119.914 -0.003 0.000 2.295 145 V HA -0.255 3.874 4.120 0.015 0.000 0.246 145 V C 2.346 178.463 176.094 0.040 0.000 1.049 145 V CA 1.879 64.179 62.300 -0.001 0.000 1.024 145 V CB -0.421 31.365 31.823 -0.062 0.000 0.648 145 V HN 0.131 nan 8.190 nan 0.000 0.447 146 R N 1.232 121.739 120.500 0.011 0.000 2.081 146 R HA -0.096 4.253 4.340 0.015 0.000 0.235 146 R C 2.165 178.470 176.300 0.008 0.000 1.131 146 R CA 1.979 58.082 56.100 0.005 0.000 0.960 146 R CB -1.151 29.143 30.300 -0.010 0.000 0.856 146 R HN 0.436 nan 8.270 nan 0.000 0.436 147 A N -0.718 122.111 122.820 0.014 0.000 1.908 147 A HA -0.214 4.115 4.320 0.015 0.000 0.218 147 A C 2.207 179.779 177.584 -0.019 0.000 1.181 147 A CA 1.629 53.663 52.037 -0.005 0.000 0.627 147 A CB -0.974 18.028 19.000 0.003 0.000 0.818 147 A HN 0.545 nan 8.150 nan 0.000 0.445 148 Y N 0.230 120.503 120.300 -0.045 0.000 2.163 148 Y HA -0.138 4.420 4.550 0.013 0.000 0.288 148 Y C 2.141 178.011 175.900 -0.051 0.000 1.136 148 Y CA 1.845 59.917 58.100 -0.046 0.000 1.147 148 Y CB -0.224 38.207 38.460 -0.048 0.000 0.987 148 Y HN 0.228 nan 8.280 nan 0.000 0.509 149 L N -1.224 120.061 121.223 0.104 0.000 2.012 149 L HA -0.291 4.058 4.340 0.015 0.000 0.210 149 L C 2.297 179.139 176.870 -0.048 0.000 1.073 149 L CA 1.925 56.787 54.840 0.037 0.000 0.748 149 L CB -1.093 40.980 42.059 0.023 0.000 0.891 149 L HN 0.180 nan 8.230 nan 0.000 0.431 150 T N -1.353 113.160 114.554 -0.067 0.000 2.720 150 T HA -0.226 4.133 4.350 0.015 0.000 0.268 150 T C 2.168 176.790 174.700 -0.131 0.000 1.037 150 T CA 1.802 63.843 62.100 -0.100 0.000 1.144 150 T CB -0.199 68.617 68.868 -0.086 0.000 0.864 150 T HN 0.225 nan 8.240 nan 0.000 0.444 151 S N 0.394 115.987 115.700 -0.178 0.000 2.399 151 S HA 0.078 4.557 4.470 0.015 0.000 0.231 151 S C 1.839 176.316 174.600 -0.205 0.000 1.022 151 S CA 0.665 58.728 58.200 -0.228 0.000 0.983 151 S CB -0.349 62.623 63.200 -0.380 0.000 0.803 151 S HN 0.402 nan 8.310 nan 0.000 0.480 152 L N -0.011 121.103 121.223 -0.182 0.000 2.395 152 L HA 0.187 4.536 4.340 0.015 0.000 0.218 152 L C 1.746 178.574 176.870 -0.071 0.000 1.130 152 L CA 0.678 55.456 54.840 -0.103 0.000 0.826 152 L CB -0.230 41.810 42.059 -0.032 0.000 0.941 152 L HN 0.547 nan 8.230 nan 0.000 0.451 153 G N -0.561 108.180 108.800 -0.097 0.000 2.168 153 G HA2 -0.210 3.759 3.960 0.015 0.000 0.197 153 G HA3 -0.210 3.759 3.960 0.015 0.000 0.197 153 G C 0.149 174.935 174.900 -0.190 0.000 0.997 153 G CA -0.206 44.822 45.100 -0.121 0.000 0.658 153 G HN 0.023 nan 8.290 nan 0.000 0.513 154 V N 2.273 122.106 119.914 -0.135 0.000 2.529 154 V HA 0.309 4.438 4.120 0.015 0.000 0.292 154 V C -1.258 174.686 176.094 -0.250 0.000 1.028 154 V CA -0.861 61.345 62.300 -0.157 0.000 1.074 154 V CB 0.895 32.691 31.823 -0.046 0.000 0.958 154 V HN 0.162 nan 8.190 nan 0.000 0.481 155 P HA 0.074 nan 4.420 nan 0.000 0.265 155 P C 0.728 177.888 177.300 -0.234 0.000 1.193 155 P CA 0.100 62.932 63.100 -0.446 0.000 0.765 155 P CB 0.528 31.702 31.700 -0.876 0.000 0.823 156 E N 2.091 122.195 120.200 -0.159 0.000 2.265 156 E HA -0.178 4.181 4.350 0.015 0.000 0.196 156 E C 1.175 177.755 176.600 -0.033 0.000 0.996 156 E CA 0.852 57.203 56.400 -0.081 0.000 0.832 156 E CB -0.194 29.462 29.700 -0.074 0.000 0.756 156 E HN 0.540 nan 8.360 nan 0.000 0.491 157 N N 0.253 118.941 118.700 -0.020 0.000 2.322 157 N HA -0.070 4.679 4.740 0.015 0.000 0.194 157 N C -0.144 175.476 175.510 0.183 0.000 1.126 157 N CA 0.183 53.265 53.050 0.054 0.000 0.845 157 N CB -0.050 38.462 38.487 0.042 0.000 0.976 157 N HN 0.236 nan 8.380 nan 0.000 0.475 158 H N 0.265 119.319 119.070 -0.027 0.000 2.483 158 H HA 0.329 4.893 4.556 0.014 0.000 0.338 158 H C -0.116 175.203 175.328 -0.016 0.000 1.152 158 H CA -0.699 55.353 56.048 0.006 0.000 1.264 158 H CB 1.338 31.106 29.762 0.011 0.000 1.510 158 H HN -0.116 nan 8.280 nan 0.000 0.530 159 K N 1.526 121.957 120.400 0.053 0.000 2.166 159 K HA 0.308 4.637 4.320 0.015 0.000 0.245 159 K C -0.714 175.758 176.600 -0.214 0.000 0.967 159 K CA -0.953 55.242 56.287 -0.154 0.000 0.863 159 K CB 2.294 34.565 32.500 -0.382 0.000 1.107 159 K HN 0.232 nan 8.250 nan 0.000 0.436 160 V N 3.431 123.203 119.914 -0.236 0.000 2.348 160 V HA 0.128 4.257 4.120 0.015 0.000 0.270 160 V C 0.323 176.286 176.094 -0.219 0.000 1.037 160 V CA -0.244 61.988 62.300 -0.113 0.000 0.872 160 V CB 0.200 32.002 31.823 -0.035 0.000 1.002 160 V HN 0.631 nan 8.190 nan 0.000 0.464 161 Y N 3.310 123.668 120.300 0.097 0.000 2.476 161 Y HA 0.469 5.030 4.550 0.017 0.000 0.283 161 Y C 1.453 177.487 175.900 0.222 0.000 1.109 161 Y CA 0.790 58.987 58.100 0.163 0.000 1.246 161 Y CB 0.553 39.109 38.460 0.160 0.000 1.068 161 Y HN 0.698 nan 8.280 nan 0.000 0.552 162 G N -1.781 107.105 108.800 0.144 0.000 2.601 162 G HA2 0.481 4.450 3.960 0.015 0.000 0.291 162 G HA3 0.481 4.450 3.960 0.015 0.000 0.291 162 G C -1.975 172.738 174.900 -0.313 0.000 1.456 162 G CA -0.753 44.247 45.100 -0.166 0.000 0.804 162 G HN -0.053 nan 8.290 nan 0.000 0.499 163 C N -0.378 118.682 119.300 -0.401 0.000 2.707 163 C HA 0.813 5.282 4.460 0.015 0.000 0.313 163 C C -0.040 174.793 174.990 -0.262 0.000 1.209 163 C CA -0.614 58.256 59.018 -0.248 0.000 1.635 163 C CB 1.431 29.114 27.740 -0.096 0.000 2.206 163 C HN 0.610 nan 8.230 nan 0.000 0.485 164 V N 2.416 122.241 119.914 -0.149 0.000 2.350 164 V HA 0.608 4.737 4.120 0.015 0.000 0.285 164 V C 0.499 176.606 176.094 0.022 0.000 1.014 164 V CA -0.203 62.096 62.300 -0.002 0.000 0.831 164 V CB 1.073 32.841 31.823 -0.093 0.000 1.000 164 V HN 1.078 nan 8.190 nan 0.000 0.433 165 A N 6.597 129.472 122.820 0.092 0.000 2.401 165 A HA 0.802 5.131 4.320 0.015 0.000 0.259 165 A C -0.542 177.023 177.584 -0.030 0.000 1.103 165 A CA -0.046 51.985 52.037 -0.010 0.000 0.789 165 A CB 0.254 19.271 19.000 0.029 0.000 1.035 165 A HN 0.811 nan 8.150 nan 0.000 0.491 166 L N 1.651 122.778 121.223 -0.160 0.000 2.422 166 L HA 0.821 5.170 4.340 0.015 0.000 0.264 166 L C 0.439 177.187 176.870 -0.204 0.000 0.984 166 L CA -0.227 54.547 54.840 -0.110 0.000 0.819 166 L CB 2.615 44.623 42.059 -0.084 0.000 1.330 166 L HN 1.070 nan 8.230 nan 0.000 0.410 167 G N 0.237 108.997 108.800 -0.067 0.000 2.321 167 G HA2 0.315 4.284 3.960 0.015 0.000 0.296 167 G HA3 0.315 4.284 3.960 0.015 0.000 0.296 167 G C -2.344 172.537 174.900 -0.032 0.000 1.287 167 G CA -0.623 44.458 45.100 -0.033 0.000 0.846 167 G HN 0.200 nan 8.290 nan 0.000 0.508 168 Y N 0.899 121.363 120.300 0.272 0.000 2.323 168 Y HA 0.558 5.117 4.550 0.015 0.000 0.331 168 Y C 1.025 176.986 175.900 0.102 0.000 1.092 168 Y CA -0.493 57.702 58.100 0.158 0.000 1.150 168 Y CB 1.613 40.129 38.460 0.094 0.000 1.200 168 Y HN 0.539 nan 8.280 nan 0.000 0.472 169 K N 2.389 122.857 120.400 0.114 0.000 2.484 169 K HA 0.315 4.644 4.320 0.015 0.000 0.280 169 K C 0.033 176.626 176.600 -0.012 0.000 1.013 169 K CA -0.197 56.036 56.287 -0.090 0.000 1.029 169 K CB 0.295 32.740 32.500 -0.091 0.000 0.902 169 K HN 0.873 nan 8.250 nan 0.000 0.481 170 A N 4.205 126.984 122.820 -0.068 0.000 2.565 170 A HA -0.049 4.280 4.320 0.015 0.000 0.237 170 A C 0.027 177.601 177.584 -0.017 0.000 1.053 170 A CA 0.070 52.100 52.037 -0.012 0.000 0.755 170 A CB 0.063 19.047 19.000 -0.026 0.000 0.980 170 A HN 0.894 nan 8.150 nan 0.000 0.506 171 E N 1.037 121.236 120.200 -0.002 0.000 2.480 171 E HA 0.252 4.611 4.350 0.015 0.000 0.258 171 E C 1.367 177.956 176.600 -0.017 0.000 0.984 171 E CA 1.121 57.514 56.400 -0.010 0.000 0.930 171 E CB 0.009 29.704 29.700 -0.008 0.000 0.936 171 E HN 1.432 nan 8.360 nan 0.000 0.466 172 G N 2.800 111.587 108.800 -0.021 0.000 2.189 172 G HA2 -0.347 3.621 3.960 0.015 0.000 0.267 172 G HA3 -0.347 3.621 3.960 0.015 0.000 0.267 172 G C 0.269 175.149 174.900 -0.033 0.000 0.975 172 G CA 0.201 45.286 45.100 -0.024 0.000 0.644 172 G HN 0.820 nan 8.290 nan 0.000 0.537 173 A N 0.528 123.321 122.820 -0.045 0.000 2.444 173 A HA 0.639 4.968 4.320 0.015 0.000 0.273 173 A C 0.550 178.096 177.584 -0.063 0.000 1.136 173 A CA 0.142 52.140 52.037 -0.065 0.000 0.799 173 A CB 0.153 19.093 19.000 -0.100 0.000 1.081 173 A HN 0.783 nan 8.150 nan 0.000 0.509 174 L N 3.052 124.242 121.223 -0.056 0.000 2.309 174 L HA 0.451 4.800 4.340 0.015 0.000 0.282 174 L C -0.651 176.184 176.870 -0.058 0.000 1.036 174 L CA -0.913 53.897 54.840 -0.049 0.000 0.806 174 L CB 1.364 43.401 42.059 -0.036 0.000 1.220 174 L HN 0.493 nan 8.230 nan 0.000 0.429 175 L N 1.662 122.851 121.223 -0.056 0.000 2.360 175 L HA 0.324 4.673 4.340 0.015 0.000 0.271 175 L C 0.359 177.203 176.870 -0.044 0.000 1.057 175 L CA -0.310 54.494 54.840 -0.059 0.000 0.803 175 L CB 1.489 43.510 42.059 -0.064 0.000 1.207 175 L HN 0.350 nan 8.230 nan 0.000 0.445 176 K N 0.989 121.364 120.400 -0.042 0.000 2.489 176 K HA 0.012 4.341 4.320 0.015 0.000 0.278 176 K C 0.150 176.733 176.600 -0.028 0.000 1.000 176 K CA -0.367 55.901 56.287 -0.032 0.000 1.012 176 K CB 0.201 32.683 32.500 -0.030 0.000 0.903 176 K HN 0.686 nan 8.250 nan 0.000 0.485 177 E N 1.600 121.787 120.200 -0.022 0.000 2.502 177 E HA -0.091 4.268 4.350 0.015 0.000 0.261 177 E C -0.218 176.372 176.600 -0.017 0.000 0.974 177 E CA 0.266 56.655 56.400 -0.018 0.000 0.936 177 E CB 0.457 30.149 29.700 -0.014 0.000 0.926 177 E HN 0.375 nan 8.360 nan 0.000 0.459 178 K N 2.961 123.352 120.400 -0.016 0.000 2.227 178 K HA 0.190 4.519 4.320 0.015 0.000 0.280 178 K C -0.961 175.634 176.600 -0.008 0.000 1.041 178 K CA -0.326 55.953 56.287 -0.013 0.000 0.905 178 K CB 0.987 33.479 32.500 -0.014 0.000 1.068 178 K HN 0.557 nan 8.250 nan 0.000 0.470 179 T N 0.153 114.703 114.554 -0.007 0.000 2.906 179 T HA 0.554 4.913 4.350 0.015 0.000 0.295 179 T C -0.266 174.432 174.700 -0.002 0.000 1.061 179 T CA -0.934 61.163 62.100 -0.004 0.000 1.000 179 T CB 1.368 70.234 68.868 -0.004 0.000 1.103 179 T HN 0.359 nan 8.240 nan 0.000 0.486 180 V N -0.818 119.097 119.914 0.000 0.000 2.881 180 V HA 0.812 4.941 4.120 0.015 0.000 0.316 180 V C -0.016 176.079 176.094 0.002 0.000 1.070 180 V CA -1.395 60.906 62.300 0.002 0.000 0.976 180 V CB 1.354 33.181 31.823 0.006 0.000 1.038 180 V HN 1.031 nan 8.190 nan 0.000 0.446 181 K N 2.836 123.237 120.400 0.003 0.000 2.412 181 K HA 0.534 4.863 4.320 0.015 0.000 0.284 181 K C 0.130 176.732 176.600 0.004 0.000 1.046 181 K CA 0.767 57.056 56.287 0.003 0.000 0.999 181 K CB 0.184 32.685 32.500 0.003 0.000 0.941 181 K HN 1.227 nan 8.250 nan 0.000 0.474 182 A N 3.524 126.346 122.820 0.003 0.000 2.409 182 A HA 0.520 4.849 4.320 0.015 0.000 0.262 182 A C 1.078 178.664 177.584 0.004 0.000 1.113 182 A CA 0.337 52.377 52.037 0.004 0.000 0.790 182 A CB -0.178 18.824 19.000 0.003 0.000 1.046 182 A HN 1.189 nan 8.150 nan 0.000 0.496 183 G N 1.316 110.119 108.800 0.005 0.000 2.192 183 G HA2 -0.206 3.763 3.960 0.015 0.000 0.193 183 G HA3 -0.206 3.763 3.960 0.015 0.000 0.193 183 G C 0.882 175.786 174.900 0.007 0.000 0.999 183 G CA 0.923 46.026 45.100 0.005 0.000 0.659 183 G HN 1.734 nan 8.290 nan 0.000 0.503 184 T N -0.950 113.609 114.554 0.008 0.000 3.035 184 T HA 0.403 4.762 4.350 0.015 0.000 0.268 184 T C 1.130 175.837 174.700 0.011 0.000 1.109 184 T CA 0.886 62.992 62.100 0.010 0.000 1.119 184 T CB 0.223 69.098 68.868 0.011 0.000 0.900 184 T HN 0.466 nan 8.240 nan 0.000 0.503 185 I N 1.749 122.326 120.570 0.010 0.000 2.359 185 I HA 0.358 4.536 4.170 0.015 0.000 0.294 185 I C -0.392 175.731 176.117 0.009 0.000 0.987 185 I CA -0.615 60.692 61.300 0.011 0.000 1.225 185 I CB 1.940 39.946 38.000 0.010 0.000 1.366 185 I HN -0.019 nan 8.210 nan 0.000 0.466 186 T N 6.998 121.558 114.554 0.009 0.000 2.812 186 T HA 0.604 4.963 4.350 0.015 0.000 0.282 186 T C -0.294 174.411 174.700 0.008 0.000 0.990 186 T CA -0.351 61.754 62.100 0.008 0.000 0.960 186 T CB 1.169 70.042 68.868 0.008 0.000 0.948 186 T HN 0.253 nan 8.240 nan 0.000 0.438 187 I N 2.967 123.541 120.570 0.007 0.000 2.378 187 I HA 0.466 4.644 4.170 0.015 0.000 0.291 187 I C -0.587 175.533 176.117 0.006 0.000 0.992 187 I CA -1.039 60.265 61.300 0.006 0.000 1.154 187 I CB 1.903 39.907 38.000 0.006 0.000 1.315 187 I HN 0.254 nan 8.210 nan 0.000 0.448 188 V N 6.448 126.365 119.914 0.005 0.000 2.313 188 V HA 0.281 4.409 4.120 0.015 0.000 0.278 188 V C 0.278 176.375 176.094 0.004 0.000 1.017 188 V CA -0.675 61.627 62.300 0.005 0.000 0.823 188 V CB 0.986 32.812 31.823 0.005 0.000 1.010 188 V HN 0.718 nan 8.190 nan 0.000 0.443 189 E N 0.000 120.202 120.200 0.004 0.000 2.725 189 E HA 0.000 4.359 4.350 0.015 0.000 0.291 189 E CA 0.000 56.402 56.400 0.003 0.000 0.976 189 E CB 0.000 29.702 29.700 0.003 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440