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 1y2x_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYTISIRVYQ TTPKGFFRPV ERTNWKYANG GTWDEVRGEY VLTMGGSGTS DATA SEQUENCE GSLRFVSSDT DESFVATFGV HNYKRWCDIV TNLTNEQTAL VINQEYYGVP DATA SEQUENCE IRDQARENQL TSYNVANAKG RRFAIEYTVT EGDNLKANLI IG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.568 174.700 -0.221 0.000 1.109 2 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 2 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 3 Y N 1.881 122.193 120.300 0.020 0.000 2.409 3 Y HA 0.667 5.217 4.550 -0.001 0.000 0.339 3 Y C 1.042 176.935 175.900 -0.011 0.000 1.033 3 Y CA -0.599 57.513 58.100 0.020 0.000 1.094 3 Y CB 2.010 40.492 38.460 0.037 0.000 1.210 3 Y HN 0.673 nan 8.280 nan 0.000 0.456 4 T N 1.001 115.645 114.554 0.150 0.000 2.887 4 T HA 0.793 5.143 4.350 -0.001 0.000 0.288 4 T C -0.960 173.789 174.700 0.082 0.000 1.021 4 T CA -0.736 61.402 62.100 0.064 0.000 1.000 4 T CB 1.146 70.027 68.868 0.022 0.000 1.034 4 T HN 0.484 nan 8.240 nan 0.000 0.467 5 I N 2.325 122.901 120.570 0.009 0.000 2.439 5 I HA 0.334 4.504 4.170 -0.001 0.000 0.283 5 I C -0.228 175.866 176.117 -0.038 0.000 1.023 5 I CA -0.801 60.514 61.300 0.026 0.000 1.100 5 I CB 2.129 40.146 38.000 0.029 0.000 1.238 5 I HN 0.637 nan 8.210 nan 0.000 0.445 6 S N 7.037 122.740 115.700 0.004 0.000 2.429 6 S HA 0.597 5.067 4.470 -0.001 0.000 0.302 6 S C -0.265 174.323 174.600 -0.020 0.000 1.115 6 S CA -0.408 57.796 58.200 0.007 0.000 1.095 6 S CB 0.860 64.077 63.200 0.027 0.000 0.987 6 S HN 0.337 nan 8.310 nan 0.000 0.474 7 I N 3.499 124.065 120.570 -0.007 0.000 2.362 7 I HA 0.386 4.556 4.170 -0.001 0.000 0.289 7 I C 0.213 176.366 176.117 0.059 0.000 0.994 7 I CA -0.441 60.837 61.300 -0.036 0.000 1.158 7 I CB 1.224 39.114 38.000 -0.183 0.000 1.315 7 I HN 0.345 nan 8.210 nan 0.000 0.451 8 R N 4.937 125.458 120.500 0.034 0.000 2.229 8 R HA 0.587 4.927 4.340 -0.001 0.000 0.328 8 R C -1.057 175.200 176.300 -0.072 0.000 1.009 8 R CA -0.637 55.436 56.100 -0.045 0.000 0.864 8 R CB 1.567 31.837 30.300 -0.050 0.000 1.085 8 R HN 0.343 nan 8.270 nan 0.000 0.453 9 V N 4.751 124.591 119.914 -0.125 0.000 2.407 9 V HA 0.261 4.381 4.120 -0.001 0.000 0.278 9 V C -0.770 175.153 176.094 -0.285 0.000 1.037 9 V CA -0.556 61.687 62.300 -0.095 0.000 0.900 9 V CB 0.698 32.528 31.823 0.012 0.000 0.983 9 V HN 0.607 nan 8.190 nan 0.000 0.459 10 Y N 3.051 123.340 120.300 -0.019 0.000 2.328 10 Y HA 0.477 5.026 4.550 -0.001 0.000 0.333 10 Y C 0.287 176.160 175.900 -0.045 0.000 0.958 10 Y CA -0.418 57.673 58.100 -0.016 0.000 1.167 10 Y CB 1.595 40.043 38.460 -0.021 0.000 1.151 10 Y HN 0.537 nan 8.280 nan 0.000 0.470 11 Q N 1.771 121.637 119.800 0.110 0.000 2.368 11 Q HA 0.187 4.527 4.340 -0.001 0.000 0.256 11 Q C 0.620 176.684 176.000 0.105 0.000 0.980 11 Q CA -0.239 55.614 55.803 0.083 0.000 0.887 11 Q CB 1.113 29.926 28.738 0.126 0.000 1.221 11 Q HN 0.930 nan 8.270 nan 0.000 0.458 12 T N -1.336 113.251 114.554 0.055 0.000 3.067 12 T HA 0.028 4.377 4.350 -0.001 0.000 0.257 12 T C 0.769 175.493 174.700 0.040 0.000 1.105 12 T CA 0.587 62.712 62.100 0.040 0.000 1.104 12 T CB 0.200 69.059 68.868 -0.015 0.000 0.925 12 T HN 0.545 nan 8.240 nan 0.000 0.498 13 T N 0.270 114.856 114.554 0.055 0.000 2.881 13 T HA 0.542 4.892 4.350 -0.001 0.000 0.290 13 T C -2.796 171.966 174.700 0.103 0.000 1.000 13 T CA -1.672 60.463 62.100 0.058 0.000 0.978 13 T CB 2.212 71.096 68.868 0.027 0.000 0.997 13 T HN -0.119 nan 8.240 nan 0.000 0.443 14 P HA 0.194 nan 4.420 nan 0.000 0.269 14 P C -0.390 176.969 177.300 0.098 0.000 1.461 14 P CA -0.162 62.999 63.100 0.102 0.000 0.809 14 P CB -0.134 31.604 31.700 0.063 0.000 1.503 15 K N 1.153 121.619 120.400 0.109 0.000 2.292 15 K HA 0.485 4.805 4.320 -0.001 0.000 0.270 15 K C 0.667 177.355 176.600 0.146 0.000 1.062 15 K CA -0.149 56.198 56.287 0.100 0.000 0.916 15 K CB 1.218 33.762 32.500 0.073 0.000 1.166 15 K HN 0.211 nan 8.250 nan 0.000 0.458 16 G N 2.517 111.395 108.800 0.129 0.000 2.829 16 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.628 16 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.628 16 G C -1.370 173.685 174.900 0.258 0.000 1.412 16 G CA -0.810 44.367 45.100 0.128 0.000 0.864 16 G HN 0.471 nan 8.290 nan 0.000 0.544 17 F N 0.118 120.051 119.950 -0.029 0.000 2.730 17 F HA 0.685 5.212 4.527 0.001 0.000 0.335 17 F C -0.764 175.028 175.800 -0.014 0.000 1.212 17 F CA -1.785 56.247 58.000 0.054 0.000 1.016 17 F CB 1.024 40.053 39.000 0.049 0.000 1.290 17 F HN 0.446 nan 8.300 nan 0.000 0.495 18 F N 5.996 125.714 119.950 -0.387 0.000 2.420 18 F HA 0.522 5.049 4.527 -0.001 0.000 0.352 18 F C 0.491 176.011 175.800 -0.468 0.000 1.108 18 F CA -0.327 57.532 58.000 -0.235 0.000 1.162 18 F CB 0.918 39.932 39.000 0.024 0.000 1.118 18 F HN 0.451 nan 8.300 nan 0.000 0.510 19 R N 4.449 124.906 120.500 -0.072 0.000 2.711 19 R HA 0.634 4.974 4.340 -0.001 0.000 0.284 19 R C -3.219 173.087 176.300 0.010 0.000 0.968 19 R CA -2.221 53.855 56.100 -0.041 0.000 0.924 19 R CB 1.680 31.961 30.300 -0.031 0.000 1.162 19 R HN 0.208 nan 8.270 nan 0.000 0.465 20 P HA -0.007 nan 4.420 nan 0.000 0.276 20 P C 0.452 177.507 177.300 -0.407 0.000 1.235 20 P CA -0.327 62.387 63.100 -0.643 0.000 0.772 20 P CB 1.473 32.929 31.700 -0.406 0.000 0.871 21 V N -0.351 119.270 119.914 -0.488 0.000 3.485 21 V HA 0.439 4.559 4.120 -0.001 0.000 0.280 21 V C 0.299 176.226 176.094 -0.279 0.000 1.495 21 V CA 0.309 62.432 62.300 -0.294 0.000 1.018 21 V CB -0.079 31.610 31.823 -0.222 0.000 0.818 21 V HN 0.504 nan 8.190 nan 0.000 0.436 22 E N 1.301 121.270 120.200 -0.385 0.000 2.378 22 E HA 0.570 4.920 4.350 -0.001 0.000 0.283 22 E C -1.493 174.853 176.600 -0.423 0.000 0.979 22 E CA -0.695 55.518 56.400 -0.312 0.000 0.795 22 E CB 2.161 31.721 29.700 -0.233 0.000 1.221 22 E HN 0.583 nan 8.360 nan 0.000 0.428 23 R N 0.950 121.243 120.500 -0.345 0.000 2.510 23 R HA 0.499 4.839 4.340 -0.001 0.000 0.287 23 R C -1.212 175.020 176.300 -0.114 0.000 1.084 23 R CA -0.770 55.033 56.100 -0.494 0.000 0.934 23 R CB 1.572 31.328 30.300 -0.908 0.000 1.201 23 R HN 0.473 nan 8.270 nan 0.000 0.431 24 T N -0.262 114.354 114.554 0.103 0.000 2.932 24 T HA 0.526 4.876 4.350 -0.001 0.000 0.289 24 T C -0.497 174.479 174.700 0.461 0.000 1.039 24 T CA -0.990 61.265 62.100 0.259 0.000 1.024 24 T CB 1.820 70.800 68.868 0.187 0.000 1.090 24 T HN 0.587 nan 8.240 nan 0.000 0.496 25 N N 1.023 119.913 118.700 0.316 0.000 2.399 25 N HA 0.165 4.905 4.740 -0.001 0.000 0.284 25 N C -1.034 174.622 175.510 0.243 0.000 1.025 25 N CA -0.533 52.667 53.050 0.249 0.000 0.885 25 N CB 2.235 40.801 38.487 0.131 0.000 1.339 25 N HN 0.752 nan 8.380 nan 0.000 0.487 26 W N 3.567 124.897 121.300 0.050 0.000 2.126 26 W HA 0.053 4.712 4.660 -0.001 0.000 0.346 26 W C 1.132 177.597 176.519 -0.091 0.000 1.279 26 W CA -0.165 57.146 57.345 -0.057 0.000 1.259 26 W CB 0.970 30.361 29.460 -0.116 0.000 1.133 26 W HN 0.596 nan 8.180 nan 0.000 0.592 27 K N 2.965 122.664 120.400 -1.169 0.000 2.400 27 K HA -0.022 4.298 4.320 -0.001 0.000 0.194 27 K C 0.290 176.611 176.600 -0.465 0.000 1.033 27 K CA 0.255 56.082 56.287 -0.767 0.000 1.021 27 K CB -0.204 31.814 32.500 -0.804 0.000 0.808 27 K HN 0.427 nan 8.250 nan 0.000 0.505 28 Y N 1.009 120.867 120.300 -0.736 0.000 2.296 28 Y HA 0.137 4.687 4.550 -0.000 0.000 0.343 28 Y C 1.159 176.984 175.900 -0.124 0.000 1.292 28 Y CA -0.494 57.421 58.100 -0.309 0.000 1.490 28 Y CB 0.496 38.887 38.460 -0.116 0.000 1.359 28 Y HN 0.241 nan 8.280 nan 0.000 0.599 29 A N 2.392 125.269 122.820 0.094 0.000 2.596 29 A HA -0.328 3.992 4.320 -0.001 0.000 0.300 29 A C 0.541 178.150 177.584 0.042 0.000 1.495 29 A CA 0.866 52.943 52.037 0.066 0.000 0.769 29 A CB -2.061 17.008 19.000 0.115 0.000 1.047 29 A HN 0.948 nan 8.150 nan 0.000 0.436 30 N N -2.892 115.811 118.700 0.005 0.000 2.741 30 N HA -0.171 4.568 4.740 -0.001 0.000 0.251 30 N C 1.382 176.883 175.510 -0.016 0.000 1.112 30 N CA 2.211 55.255 53.050 -0.009 0.000 0.750 30 N CB -1.588 36.900 38.487 0.002 0.000 1.119 30 N HN 2.623 nan 8.380 nan 0.000 0.561 31 G N -1.169 107.614 108.800 -0.028 0.000 2.539 31 G HA2 0.250 4.210 3.960 -0.001 0.000 0.256 31 G HA3 0.250 4.210 3.960 -0.001 0.000 0.256 31 G C 0.212 175.105 174.900 -0.012 0.000 1.233 31 G CA 0.422 45.500 45.100 -0.037 0.000 0.936 31 G HN 1.406 nan 8.290 nan 0.000 0.571 32 G N -3.016 105.769 108.800 -0.026 0.000 2.320 32 G HA2 0.841 4.801 3.960 -0.001 0.000 0.296 32 G HA3 0.841 4.801 3.960 -0.001 0.000 0.296 32 G C -0.545 174.311 174.900 -0.073 0.000 1.306 32 G CA 0.858 45.924 45.100 -0.058 0.000 0.836 32 G HN 2.625 nan 8.290 nan 0.000 0.517 33 T N -2.960 111.511 114.554 -0.138 0.000 2.883 33 T HA 0.681 5.031 4.350 -0.001 0.000 0.301 33 T C -1.649 172.922 174.700 -0.214 0.000 1.158 33 T CA -0.706 61.343 62.100 -0.085 0.000 1.007 33 T CB 2.105 70.965 68.868 -0.014 0.000 1.186 33 T HN 0.644 nan 8.240 nan 0.000 0.499 34 W N 0.777 122.099 121.300 0.036 0.000 2.478 34 W HA 0.619 5.279 4.660 -0.000 0.000 0.318 34 W C -0.357 176.187 176.519 0.041 0.000 1.062 34 W CA -0.259 57.112 57.345 0.044 0.000 1.210 34 W CB 1.524 31.015 29.460 0.050 0.000 1.325 34 W HN 0.612 nan 8.180 nan 0.000 0.496 35 D N 2.004 122.586 120.400 0.303 0.000 2.671 35 D HA 0.182 4.822 4.640 -0.001 0.000 0.232 35 D C -1.040 175.349 176.300 0.149 0.000 1.114 35 D CA -0.714 53.390 54.000 0.173 0.000 0.858 35 D CB 2.288 43.138 40.800 0.084 0.000 1.544 35 D HN 0.357 nan 8.370 nan 0.000 0.471 36 E N 0.714 120.947 120.200 0.055 0.000 2.167 36 E HA 0.429 4.779 4.350 -0.001 0.000 0.284 36 E C -0.872 175.700 176.600 -0.046 0.000 1.016 36 E CA -0.560 55.805 56.400 -0.058 0.000 0.817 36 E CB 1.858 31.495 29.700 -0.106 0.000 1.080 36 E HN 0.036 nan 8.360 nan 0.000 0.397 37 V N 4.705 124.581 119.914 -0.063 0.000 2.488 37 V HA 0.241 4.361 4.120 -0.001 0.000 0.293 37 V C 0.062 176.122 176.094 -0.057 0.000 1.027 37 V CA -0.816 61.461 62.300 -0.039 0.000 0.862 37 V CB 1.309 33.125 31.823 -0.012 0.000 1.008 37 V HN 0.805 nan 8.190 nan 0.000 0.428 38 R N 3.269 123.739 120.500 -0.051 0.000 3.405 38 R HA -0.229 4.110 4.340 -0.001 0.000 0.258 38 R C 1.215 177.471 176.300 -0.073 0.000 1.030 38 R CA 0.760 56.831 56.100 -0.049 0.000 0.691 38 R CB -1.511 28.771 30.300 -0.029 0.000 1.093 38 R HN 1.680 nan 8.270 nan 0.000 0.448 39 G N -0.793 107.941 108.800 -0.111 0.000 2.162 39 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.260 39 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.260 39 G C -0.062 174.711 174.900 -0.212 0.000 0.976 39 G CA 0.752 45.763 45.100 -0.149 0.000 0.655 39 G HN 0.536 nan 8.290 nan 0.000 0.533 40 E N -0.969 119.110 120.200 -0.201 0.000 2.244 40 E HA 0.590 4.939 4.350 -0.001 0.000 0.266 40 E C -0.983 175.481 176.600 -0.226 0.000 0.914 40 E CA -1.026 55.273 56.400 -0.169 0.000 0.794 40 E CB 1.244 30.913 29.700 -0.052 0.000 1.210 40 E HN 0.249 nan 8.360 nan 0.000 0.414 41 Y N 0.364 120.694 120.300 0.050 0.000 2.327 41 Y HA 0.312 4.861 4.550 -0.001 0.000 0.336 41 Y C -0.113 175.901 175.900 0.191 0.000 1.035 41 Y CA -0.691 57.496 58.100 0.145 0.000 1.165 41 Y CB 1.159 39.684 38.460 0.109 0.000 1.181 41 Y HN 0.134 nan 8.280 nan 0.000 0.494 42 V N 5.629 125.748 119.914 0.341 0.000 2.407 42 V HA 0.258 4.378 4.120 -0.001 0.000 0.291 42 V C -0.795 175.266 176.094 -0.056 0.000 1.018 42 V CA -0.817 61.555 62.300 0.120 0.000 0.842 42 V CB 1.562 33.414 31.823 0.049 0.000 0.996 42 V HN 0.524 nan 8.190 nan 0.000 0.426 43 L N 5.516 126.502 121.223 -0.395 0.000 2.257 43 L HA 0.657 4.997 4.340 -0.001 0.000 0.290 43 L C 0.236 176.887 176.870 -0.365 0.000 1.044 43 L CA 0.825 55.176 54.840 -0.815 0.000 0.810 43 L CB 1.359 42.698 42.059 -1.200 0.000 1.193 43 L HN 0.701 nan 8.230 nan 0.000 0.425 44 T N 6.661 121.045 114.554 -0.284 0.000 2.794 44 T HA 0.640 4.989 4.350 -0.001 0.000 0.280 44 T C -0.210 174.431 174.700 -0.098 0.000 0.987 44 T CA -0.304 61.722 62.100 -0.124 0.000 0.993 44 T CB 1.025 69.848 68.868 -0.074 0.000 0.939 44 T HN 0.568 nan 8.240 nan 0.000 0.449 45 M N 1.386 120.984 119.600 -0.003 0.000 2.457 45 M HA 0.416 4.896 4.480 -0.001 0.000 0.300 45 M C 1.463 177.818 176.300 0.092 0.000 1.141 45 M CA -0.857 54.469 55.300 0.044 0.000 0.901 45 M CB 2.113 34.764 32.600 0.085 0.000 1.687 45 M HN 0.772 nan 8.290 nan 0.000 0.449 46 G N 1.307 110.149 108.800 0.071 0.000 2.462 46 G HA2 0.287 4.246 3.960 -0.001 0.000 0.220 46 G HA3 0.287 4.246 3.960 -0.001 0.000 0.220 46 G C 0.515 175.482 174.900 0.113 0.000 1.121 46 G CA 0.900 46.041 45.100 0.067 0.000 0.758 46 G HN 0.907 nan 8.290 nan 0.000 0.559 47 G N -1.623 107.297 108.800 0.201 0.000 2.340 47 G HA2 0.390 4.350 3.960 -0.001 0.000 0.299 47 G HA3 0.390 4.350 3.960 -0.001 0.000 0.299 47 G C -0.888 174.211 174.900 0.332 0.000 1.291 47 G CA 0.243 45.531 45.100 0.313 0.000 0.841 47 G HN 0.398 nan 8.290 nan 0.000 0.500 48 S N -0.810 115.067 115.700 0.295 0.000 2.549 48 S HA 0.480 4.950 4.470 -0.001 0.000 0.283 48 S C 1.320 175.924 174.600 0.007 0.000 1.320 48 S CA 1.711 59.902 58.200 -0.014 0.000 1.058 48 S CB 0.395 63.399 63.200 -0.327 0.000 0.882 48 S HN 2.531 nan 8.310 nan 0.000 0.498 49 G N 2.281 111.132 108.800 0.085 0.000 2.164 49 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.154 49 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.154 49 G C 0.129 175.315 174.900 0.477 0.000 1.014 49 G CA 0.148 45.403 45.100 0.258 0.000 0.683 49 G HN 1.004 nan 8.290 nan 0.000 0.500 50 T N -0.657 114.143 114.554 0.410 0.000 2.693 50 T HA 0.893 5.243 4.350 -0.001 0.000 0.278 50 T C -0.141 174.828 174.700 0.449 0.000 0.994 50 T CA 1.085 63.472 62.100 0.478 0.000 1.033 50 T CB 1.813 70.862 68.868 0.301 0.000 1.342 50 T HN 1.656 nan 8.240 nan 0.000 0.538 51 S N -1.091 114.848 115.700 0.398 0.000 2.636 51 S HA 0.818 5.288 4.470 -0.001 0.000 0.268 51 S C -0.620 174.110 174.600 0.218 0.000 1.159 51 S CA -0.388 57.957 58.200 0.241 0.000 0.815 51 S CB 1.150 64.533 63.200 0.305 0.000 1.130 51 S HN 1.318 nan 8.310 nan 0.000 0.471 52 G N -0.095 108.818 108.800 0.189 0.000 2.696 52 G HA2 0.633 4.593 3.960 -0.001 0.000 0.295 52 G HA3 0.633 4.593 3.960 -0.001 0.000 0.295 52 G C -1.430 173.805 174.900 0.559 0.000 1.398 52 G CA -0.645 44.704 45.100 0.415 0.000 0.920 52 G HN 0.856 nan 8.290 nan 0.000 0.492 53 S N -0.237 115.759 115.700 0.494 0.000 2.503 53 S HA 0.715 5.185 4.470 -0.001 0.000 0.301 53 S C -0.522 174.072 174.600 -0.010 0.000 1.087 53 S CA -0.554 57.799 58.200 0.255 0.000 1.042 53 S CB 1.507 64.800 63.200 0.155 0.000 1.043 53 S HN 0.503 nan 8.310 nan 0.000 0.489 54 L N 2.387 123.550 121.223 -0.099 0.000 2.341 54 L HA 0.623 4.962 4.340 -0.001 0.000 0.278 54 L C -0.001 176.645 176.870 -0.373 0.000 1.005 54 L CA -0.660 53.922 54.840 -0.429 0.000 0.818 54 L CB 1.686 43.458 42.059 -0.479 0.000 1.259 54 L HN 0.499 nan 8.230 nan 0.000 0.418 55 R N 2.279 122.438 120.500 -0.569 0.000 2.514 55 R HA 0.668 5.008 4.340 -0.001 0.000 0.301 55 R C -1.709 174.098 176.300 -0.821 0.000 0.962 55 R CA -0.380 55.399 56.100 -0.535 0.000 0.882 55 R CB 1.202 31.299 30.300 -0.337 0.000 1.143 55 R HN 0.363 nan 8.270 nan 0.000 0.452 56 F N 2.826 122.349 119.950 -0.713 0.000 2.532 56 F HA 0.510 5.037 4.527 -0.001 0.000 0.321 56 F C -0.546 175.119 175.800 -0.225 0.000 1.089 56 F CA -0.817 56.885 58.000 -0.497 0.000 0.926 56 F CB 2.394 41.022 39.000 -0.620 0.000 1.168 56 F HN 0.085 nan 8.300 nan 0.000 0.459 57 V N 1.634 121.582 119.914 0.057 0.000 2.588 57 V HA 0.412 4.532 4.120 -0.001 0.000 0.304 57 V C -0.695 175.263 176.094 -0.228 0.000 1.042 57 V CA -0.786 61.488 62.300 -0.043 0.000 0.877 57 V CB 2.017 33.790 31.823 -0.084 0.000 0.996 57 V HN 0.726 nan 8.190 nan 0.000 0.425 58 S N 2.293 117.657 115.700 -0.560 0.000 2.488 58 S HA 0.222 4.692 4.470 -0.001 0.000 0.310 58 S C 1.284 175.717 174.600 -0.279 0.000 1.093 58 S CA 0.031 57.846 58.200 -0.641 0.000 1.129 58 S CB 0.788 63.205 63.200 -1.305 0.000 0.989 58 S HN 0.997 nan 8.310 nan 0.000 0.479 59 S N 3.257 118.875 115.700 -0.138 0.000 2.428 59 S HA -0.075 4.394 4.470 -0.001 0.000 0.230 59 S C 1.180 175.754 174.600 -0.044 0.000 1.014 59 S CA 0.781 58.941 58.200 -0.068 0.000 0.957 59 S CB -0.392 62.789 63.200 -0.033 0.000 0.784 59 S HN 0.668 nan 8.310 nan 0.000 0.499 60 D N 2.349 122.728 120.400 -0.036 0.000 2.158 60 D HA -0.078 4.562 4.640 -0.001 0.000 0.197 60 D C 1.913 178.203 176.300 -0.017 0.000 0.995 60 D CA 2.081 56.074 54.000 -0.012 0.000 0.846 60 D CB -0.333 40.475 40.800 0.012 0.000 0.941 60 D HN 0.764 nan 8.370 nan 0.000 0.456 61 T N -3.694 110.834 114.554 -0.044 0.000 3.084 61 T HA 0.162 4.512 4.350 -0.001 0.000 0.270 61 T C 0.252 174.949 174.700 -0.006 0.000 1.008 61 T CA 0.234 62.325 62.100 -0.015 0.000 0.900 61 T CB 0.523 69.392 68.868 0.002 0.000 1.084 61 T HN -0.089 nan 8.240 nan 0.000 0.538 62 D N 1.164 121.547 120.400 -0.027 0.000 2.723 62 D HA -0.157 4.483 4.640 -0.001 0.000 0.236 62 D C -0.442 175.874 176.300 0.028 0.000 1.138 62 D CA 0.861 54.858 54.000 -0.005 0.000 0.676 62 D CB -1.304 39.503 40.800 0.012 0.000 1.069 62 D HN 0.788 nan 8.370 nan 0.000 0.430 63 E N -0.519 119.686 120.200 0.008 0.000 2.263 63 E HA 0.772 5.121 4.350 -0.001 0.000 0.264 63 E C -0.310 176.397 176.600 0.179 0.000 0.923 63 E CA -0.593 55.900 56.400 0.155 0.000 0.802 63 E CB 1.870 31.768 29.700 0.330 0.000 1.228 63 E HN 0.260 nan 8.360 nan 0.000 0.417 64 S N 0.613 116.523 115.700 0.349 0.000 2.587 64 S HA 0.759 5.229 4.470 -0.001 0.000 0.269 64 S C -1.255 173.489 174.600 0.241 0.000 1.154 64 S CA -1.105 57.269 58.200 0.290 0.000 0.824 64 S CB 0.936 64.181 63.200 0.076 0.000 1.118 64 S HN 0.569 nan 8.310 nan 0.000 0.462 65 F N -1.669 118.243 119.950 -0.064 0.000 2.719 65 F HA 0.831 5.358 4.527 -0.001 0.000 0.309 65 F C -2.124 173.617 175.800 -0.099 0.000 1.138 65 F CA -1.239 56.613 58.000 -0.246 0.000 0.943 65 F CB 0.954 39.496 39.000 -0.764 0.000 1.304 65 F HN 0.499 nan 8.300 nan 0.000 0.445 66 V N 2.194 122.124 119.914 0.026 0.000 2.448 66 V HA 0.825 4.944 4.120 -0.001 0.000 0.295 66 V C -0.213 175.973 176.094 0.154 0.000 1.025 66 V CA -0.527 61.773 62.300 0.000 0.000 0.859 66 V CB 1.204 33.033 31.823 0.010 0.000 0.988 66 V HN 1.156 nan 8.190 nan 0.000 0.431 67 A N 3.591 126.509 122.820 0.163 0.000 2.288 67 A HA 0.825 5.145 4.320 -0.001 0.000 0.320 67 A C 0.029 177.533 177.584 -0.133 0.000 1.217 67 A CA -0.396 51.675 52.037 0.057 0.000 0.840 67 A CB 0.926 20.079 19.000 0.255 0.000 1.179 67 A HN 0.720 nan 8.150 nan 0.000 0.504 68 T N 2.212 116.485 114.554 -0.468 0.000 2.856 68 T HA 0.701 5.051 4.350 -0.001 0.000 0.283 68 T C -1.079 173.001 174.700 -1.033 0.000 1.008 68 T CA 0.064 61.861 62.100 -0.506 0.000 0.997 68 T CB 0.502 69.063 68.868 -0.512 0.000 0.992 68 T HN 0.364 nan 8.240 nan 0.000 0.454 69 F N 0.747 120.418 119.950 -0.465 0.000 2.556 69 F HA 0.808 5.335 4.527 -0.001 0.000 0.314 69 F C 0.658 176.033 175.800 -0.709 0.000 1.106 69 F CA -0.646 57.035 58.000 -0.532 0.000 0.911 69 F CB 2.410 41.325 39.000 -0.142 0.000 1.190 69 F HN 0.860 nan 8.300 nan 0.000 0.448 70 G N 0.389 108.696 108.800 -0.821 0.000 2.554 70 G HA2 0.604 4.564 3.960 -0.001 0.000 0.306 70 G HA3 0.604 4.564 3.960 -0.001 0.000 0.306 70 G C -2.400 172.347 174.900 -0.255 0.000 1.320 70 G CA -0.765 44.035 45.100 -0.501 0.000 0.800 70 G HN 0.481 nan 8.290 nan 0.000 0.481 71 V N 0.556 120.517 119.914 0.079 0.000 2.531 71 V HA 0.579 4.699 4.120 -0.001 0.000 0.301 71 V C -1.049 175.198 176.094 0.254 0.000 1.034 71 V CA -0.652 61.669 62.300 0.036 0.000 0.865 71 V CB 1.470 32.998 31.823 -0.491 0.000 0.995 71 V HN 0.969 nan 8.190 nan 0.000 0.424 72 H N 4.931 124.100 119.070 0.165 0.000 2.589 72 H HA 0.472 5.028 4.556 -0.001 0.000 0.335 72 H C 0.434 175.696 175.328 -0.111 0.000 1.019 72 H CA -0.317 55.729 56.048 -0.004 0.000 1.213 72 H CB 0.839 30.503 29.762 -0.162 0.000 1.472 72 H HN 0.614 nan 8.280 nan 0.000 0.508 73 N N 4.566 122.824 118.700 -0.737 0.000 2.714 73 N HA -0.275 4.464 4.740 -0.001 0.000 0.252 73 N C -0.741 174.573 175.510 -0.327 0.000 1.014 73 N CA 1.602 54.253 53.050 -0.664 0.000 0.735 73 N CB -1.605 36.573 38.487 -0.516 0.000 0.924 73 N HN 0.884 nan 8.380 nan 0.000 0.540 74 Y N -4.253 116.004 120.300 -0.072 0.000 4.841 74 Y HA -0.350 4.200 4.550 -0.001 0.000 0.242 74 Y C 0.492 176.377 175.900 -0.025 0.000 1.002 74 Y CA 1.165 59.263 58.100 -0.004 0.000 2.011 74 Y CB -1.685 36.818 38.460 0.071 0.000 1.554 74 Y HN 0.260 nan 8.280 nan 0.000 0.618 75 K N 1.340 121.748 120.400 0.015 0.000 2.371 75 K HA 0.509 4.829 4.320 -0.001 0.000 0.251 75 K C -0.058 176.533 176.600 -0.015 0.000 0.934 75 K CA -1.304 54.991 56.287 0.012 0.000 0.798 75 K CB 1.768 34.295 32.500 0.044 0.000 1.204 75 K HN 0.056 nan 8.250 nan 0.000 0.427 76 R N 2.852 123.288 120.500 -0.108 0.000 2.694 76 R HA 0.233 4.572 4.340 -0.001 0.000 0.268 76 R C -0.703 175.579 176.300 -0.029 0.000 1.061 76 R CA 0.000 55.985 56.100 -0.191 0.000 1.133 76 R CB 0.391 30.340 30.300 -0.585 0.000 1.020 76 R HN 0.782 nan 8.270 nan 0.000 0.475 77 W N 1.315 122.546 121.300 -0.116 0.000 3.047 77 W HA 0.594 5.254 4.660 -0.000 0.000 0.341 77 W C -1.600 174.954 176.519 0.058 0.000 1.225 77 W CA -1.251 56.058 57.345 -0.061 0.000 1.150 77 W CB 0.657 30.052 29.460 -0.109 0.000 1.470 77 W HN 0.934 nan 8.180 nan 0.000 0.578 78 C N 0.789 120.177 119.300 0.146 0.000 3.239 78 C HA 0.769 5.229 4.460 -0.001 0.000 0.329 78 C C -1.540 173.377 174.990 -0.122 0.000 1.252 78 C CA -0.393 58.504 59.018 -0.202 0.000 1.323 78 C CB 1.496 29.214 27.740 -0.038 0.000 1.663 78 C HN 0.830 nan 8.230 nan 0.000 0.487 79 D N -0.041 120.171 120.400 -0.313 0.000 2.623 79 D HA 0.752 5.392 4.640 -0.001 0.000 0.241 79 D C -1.460 174.771 176.300 -0.114 0.000 1.241 79 D CA -0.342 53.510 54.000 -0.247 0.000 0.788 79 D CB 1.780 42.551 40.800 -0.048 0.000 1.413 79 D HN 0.772 nan 8.370 nan 0.000 0.429 80 I N 1.493 122.109 120.570 0.077 0.000 2.509 80 I HA 0.530 4.700 4.170 -0.001 0.000 0.293 80 I C -0.720 175.503 176.117 0.178 0.000 1.020 80 I CA -1.033 60.362 61.300 0.159 0.000 1.088 80 I CB 2.126 40.239 38.000 0.187 0.000 1.267 80 I HN 0.098 nan 8.210 nan 0.000 0.430 81 V N 4.262 124.258 119.914 0.137 0.000 2.540 81 V HA 0.614 4.734 4.120 -0.001 0.000 0.302 81 V C -0.087 176.048 176.094 0.068 0.000 1.035 81 V CA -0.336 62.023 62.300 0.100 0.000 0.873 81 V CB 1.723 33.588 31.823 0.071 0.000 0.992 81 V HN 0.869 nan 8.190 nan 0.000 0.428 82 T N 1.874 116.463 114.554 0.059 0.000 2.604 82 T HA 0.391 4.741 4.350 -0.001 0.000 0.267 82 T C -0.011 174.733 174.700 0.073 0.000 0.923 82 T CA -0.364 61.766 62.100 0.050 0.000 1.077 82 T CB 1.001 69.879 68.868 0.016 0.000 1.392 82 T HN 0.757 nan 8.240 nan 0.000 0.531 83 N N 1.147 119.906 118.700 0.099 0.000 2.716 83 N HA -0.132 4.608 4.740 -0.001 0.000 0.250 83 N C -0.465 175.077 175.510 0.053 0.000 1.033 83 N CA 0.454 53.553 53.050 0.082 0.000 0.727 83 N CB -1.677 36.852 38.487 0.071 0.000 0.950 83 N HN 0.531 nan 8.380 nan 0.000 0.541 84 L N 0.385 121.637 121.223 0.048 0.000 2.453 84 L HA 0.111 4.451 4.340 -0.001 0.000 0.272 84 L C 1.687 178.567 176.870 0.018 0.000 1.182 84 L CA -0.141 54.713 54.840 0.024 0.000 0.858 84 L CB 0.347 42.414 42.059 0.014 0.000 1.120 84 L HN 0.225 nan 8.230 nan 0.000 0.474 85 T N -1.057 113.500 114.554 0.006 0.000 2.766 85 T HA 0.068 4.418 4.350 -0.001 0.000 0.295 85 T C 0.931 175.630 174.700 -0.002 0.000 1.024 85 T CA -0.431 61.670 62.100 0.003 0.000 1.018 85 T CB 0.511 69.377 68.868 -0.002 0.000 1.002 85 T HN 0.587 nan 8.240 nan 0.000 0.532 86 N N 0.295 118.993 118.700 -0.003 0.000 2.364 86 N HA -0.068 4.672 4.740 -0.001 0.000 0.183 86 N C 1.391 176.894 175.510 -0.011 0.000 1.022 86 N CA 0.888 53.933 53.050 -0.007 0.000 0.883 86 N CB -0.138 38.346 38.487 -0.006 0.000 0.965 86 N HN 0.679 nan 8.380 nan 0.000 0.438 87 E N 0.281 120.475 120.200 -0.010 0.000 2.481 87 E HA 0.032 4.382 4.350 -0.001 0.000 0.195 87 E C -0.059 176.532 176.600 -0.014 0.000 1.047 87 E CA 0.343 56.736 56.400 -0.011 0.000 0.867 87 E CB 0.224 29.918 29.700 -0.010 0.000 0.858 87 E HN 0.354 nan 8.360 nan 0.000 0.513 88 Q N 1.302 121.092 119.800 -0.016 0.000 2.963 88 Q HA 0.127 4.467 4.340 -0.001 0.000 0.262 88 Q C -0.383 175.602 176.000 -0.025 0.000 1.318 88 Q CA -0.293 55.498 55.803 -0.020 0.000 1.089 88 Q CB 0.386 29.113 28.738 -0.019 0.000 1.424 88 Q HN 0.194 nan 8.270 nan 0.000 0.560 89 T N -3.085 111.455 114.554 -0.024 0.000 2.754 89 T HA 0.342 4.692 4.350 -0.001 0.000 0.286 89 T C 1.395 176.079 174.700 -0.026 0.000 0.997 89 T CA -0.126 61.953 62.100 -0.035 0.000 0.982 89 T CB 1.203 70.053 68.868 -0.030 0.000 1.027 89 T HN 0.365 nan 8.240 nan 0.000 0.529 90 A N 0.366 123.161 122.820 -0.043 0.000 1.933 90 A HA 0.017 4.336 4.320 -0.001 0.000 0.218 90 A C 2.254 179.862 177.584 0.041 0.000 1.175 90 A CA 1.561 53.590 52.037 -0.014 0.000 0.628 90 A CB -1.170 17.791 19.000 -0.065 0.000 0.814 90 A HN 0.932 nan 8.150 nan 0.000 0.444 91 L N -0.190 121.053 121.223 0.033 0.000 1.997 91 L HA -0.229 4.110 4.340 -0.001 0.000 0.216 91 L C 2.407 179.320 176.870 0.073 0.000 1.074 91 L CA 2.216 57.097 54.840 0.067 0.000 0.763 91 L CB -0.291 41.795 42.059 0.046 0.000 0.890 91 L HN 0.223 nan 8.230 nan 0.000 0.434 92 V N -0.142 119.794 119.914 0.035 0.000 2.270 92 V HA -0.288 3.832 4.120 -0.001 0.000 0.245 92 V C 2.433 178.525 176.094 -0.003 0.000 1.043 92 V CA 1.707 64.016 62.300 0.015 0.000 1.014 92 V CB -0.520 31.300 31.823 -0.006 0.000 0.645 92 V HN 0.364 nan 8.190 nan 0.000 0.447 93 I N 0.534 121.107 120.570 0.004 0.000 2.179 93 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 93 I C 2.336 178.491 176.117 0.064 0.000 1.088 93 I CA 1.766 63.060 61.300 -0.009 0.000 1.357 93 I CB -1.746 36.279 38.000 0.041 0.000 1.051 93 I HN 0.483 nan 8.210 nan 0.000 0.409 94 N N 0.363 119.168 118.700 0.174 0.000 2.094 94 N HA -0.261 4.479 4.740 -0.001 0.000 0.191 94 N C 1.841 177.436 175.510 0.141 0.000 1.023 94 N CA 1.250 54.469 53.050 0.281 0.000 0.857 94 N CB 0.078 38.722 38.487 0.263 0.000 1.013 94 N HN 0.452 nan 8.380 nan 0.000 0.426 95 Q N 0.090 119.874 119.800 -0.026 0.000 2.167 95 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 95 Q C 1.408 177.220 176.000 -0.314 0.000 0.970 95 Q CA 0.962 56.580 55.803 -0.308 0.000 0.855 95 Q CB 0.076 28.783 28.738 -0.052 0.000 0.911 95 Q HN 0.501 nan 8.270 nan 0.000 0.438 96 E N -0.219 119.828 120.200 -0.256 0.000 2.333 96 E HA -0.171 4.178 4.350 -0.001 0.000 0.198 96 E C 0.886 177.191 176.600 -0.492 0.000 1.007 96 E CA 0.645 56.833 56.400 -0.352 0.000 0.845 96 E CB 0.016 29.487 29.700 -0.381 0.000 0.766 96 E HN 0.482 nan 8.360 nan 0.000 0.507 97 Y N -1.118 118.949 120.300 -0.388 0.000 2.632 97 Y HA -0.092 4.458 4.550 -0.001 0.000 0.301 97 Y C 0.224 175.478 175.900 -1.076 0.000 1.172 97 Y CA 0.412 58.101 58.100 -0.686 0.000 1.328 97 Y CB 0.185 38.242 38.460 -0.672 0.000 1.016 97 Y HN 0.063 nan 8.280 nan 0.000 0.529 98 Y N -0.927 119.153 120.300 -0.366 0.000 2.516 98 Y HA 0.561 5.111 4.550 -0.001 0.000 0.341 98 Y C 0.952 176.763 175.900 -0.149 0.000 0.912 98 Y CA -0.353 57.584 58.100 -0.271 0.000 1.167 98 Y CB 1.045 39.244 38.460 -0.436 0.000 1.195 98 Y HN 0.040 nan 8.280 nan 0.000 0.610 99 G N -1.153 107.593 108.800 -0.090 0.000 3.847 99 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.189 99 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.189 99 G C -0.732 174.108 174.900 -0.100 0.000 0.907 99 G CA -0.411 44.658 45.100 -0.051 0.000 0.893 99 G HN -0.008 nan 8.290 nan 0.000 0.379 100 V N 3.357 123.171 119.914 -0.166 0.000 2.408 100 V HA 0.274 4.394 4.120 -0.001 0.000 0.267 100 V C -0.790 175.192 176.094 -0.186 0.000 1.047 100 V CA -0.831 61.366 62.300 -0.171 0.000 0.937 100 V CB 1.492 33.188 31.823 -0.211 0.000 0.999 100 V HN 0.072 nan 8.190 nan 0.000 0.472 101 P HA -0.197 nan 4.420 nan 0.000 0.216 101 P C 1.573 178.784 177.300 -0.148 0.000 1.157 101 P CA 1.557 64.579 63.100 -0.131 0.000 0.880 101 P CB 0.067 31.711 31.700 -0.092 0.000 0.791 102 I N -2.536 117.950 120.570 -0.140 0.000 2.394 102 I HA -0.150 4.019 4.170 -0.001 0.000 0.251 102 I C 2.302 178.314 176.117 -0.174 0.000 1.136 102 I CA 1.545 62.765 61.300 -0.134 0.000 1.425 102 I CB -0.899 37.039 38.000 -0.102 0.000 1.079 102 I HN -0.214 nan 8.210 nan 0.000 0.425 103 R N 1.111 121.462 120.500 -0.250 0.000 2.090 103 R HA -0.089 4.251 4.340 -0.001 0.000 0.228 103 R C 1.765 177.908 176.300 -0.262 0.000 1.110 103 R CA 1.466 57.364 56.100 -0.336 0.000 0.973 103 R CB -0.683 29.181 30.300 -0.725 0.000 0.869 103 R HN 0.415 nan 8.270 nan 0.000 0.440 104 D N 1.036 121.251 120.400 -0.308 0.000 2.104 104 D HA -0.216 4.424 4.640 -0.001 0.000 0.194 104 D C 1.905 177.980 176.300 -0.375 0.000 0.994 104 D CA 1.227 55.010 54.000 -0.363 0.000 0.830 104 D CB -0.241 40.397 40.800 -0.270 0.000 0.959 104 D HN 0.304 nan 8.370 nan 0.000 0.452 105 Q N 0.511 120.153 119.800 -0.263 0.000 2.030 105 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 105 Q C 2.097 177.944 176.000 -0.256 0.000 0.986 105 Q CA 1.967 57.635 55.803 -0.225 0.000 0.843 105 Q CB -0.168 28.482 28.738 -0.147 0.000 0.904 105 Q HN 0.199 nan 8.270 nan 0.000 0.420 106 A N 1.260 123.943 122.820 -0.230 0.000 1.917 106 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 106 A C 2.142 179.515 177.584 -0.352 0.000 1.182 106 A CA 1.816 53.718 52.037 -0.224 0.000 0.633 106 A CB -0.784 18.134 19.000 -0.138 0.000 0.819 106 A HN 0.523 nan 8.150 nan 0.000 0.448 107 R N -0.209 119.856 120.500 -0.724 0.000 2.066 107 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 107 R C 1.983 177.680 176.300 -1.005 0.000 1.131 107 R CA 1.769 56.979 56.100 -1.484 0.000 0.955 107 R CB -0.320 28.778 30.300 -2.004 0.000 0.851 107 R HN 0.642 nan 8.270 nan 0.000 0.432 108 E N 0.160 119.897 120.200 -0.772 0.000 2.153 108 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 108 E C 1.599 178.059 176.600 -0.233 0.000 0.988 108 E CA 1.089 57.160 56.400 -0.549 0.000 0.811 108 E CB -0.044 29.439 29.700 -0.362 0.000 0.746 108 E HN 0.376 nan 8.360 nan 0.000 0.466 109 N N 0.970 119.552 118.700 -0.197 0.000 2.443 109 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 109 N C -0.215 175.290 175.510 -0.009 0.000 1.037 109 N CA 0.641 53.646 53.050 -0.076 0.000 0.896 109 N CB -0.032 38.417 38.487 -0.063 0.000 0.959 109 N HN 0.175 nan 8.380 nan 0.000 0.442 110 Q N -0.437 119.368 119.800 0.008 0.000 2.435 110 Q HA -0.185 4.154 4.340 -0.001 0.000 0.312 110 Q C -0.842 175.207 176.000 0.081 0.000 1.333 110 Q CA 0.240 56.102 55.803 0.098 0.000 0.883 110 Q CB -1.808 26.983 28.738 0.089 0.000 1.170 110 Q HN 0.442 nan 8.270 nan 0.000 0.443 111 L N 0.099 121.388 121.223 0.110 0.000 2.426 111 L HA 0.091 4.431 4.340 -0.001 0.000 0.271 111 L C 1.909 178.855 176.870 0.126 0.000 1.169 111 L CA 0.658 55.569 54.840 0.118 0.000 0.836 111 L CB 0.609 42.761 42.059 0.155 0.000 1.112 111 L HN 0.381 nan 8.230 nan 0.000 0.465 112 T N -2.631 111.996 114.554 0.122 0.000 3.081 112 T HA 0.037 4.387 4.350 -0.001 0.000 0.255 112 T C 0.652 175.543 174.700 0.318 0.000 1.113 112 T CA -0.041 62.169 62.100 0.184 0.000 1.082 112 T CB 0.237 69.172 68.868 0.112 0.000 0.939 112 T HN 0.395 nan 8.240 nan 0.000 0.506 113 S N -0.135 115.712 115.700 0.245 0.000 2.566 113 S HA 0.601 5.071 4.470 -0.001 0.000 0.273 113 S C -2.240 172.507 174.600 0.245 0.000 1.157 113 S CA -0.822 57.502 58.200 0.207 0.000 0.938 113 S CB 1.454 64.731 63.200 0.128 0.000 1.087 113 S HN 0.423 nan 8.310 nan 0.000 0.474 114 Y N 3.853 124.189 120.300 0.059 0.000 2.544 114 Y HA 0.665 5.215 4.550 -0.000 0.000 0.342 114 Y C -1.097 174.806 175.900 0.006 0.000 1.062 114 Y CA -0.669 57.450 58.100 0.032 0.000 1.023 114 Y CB 1.604 40.085 38.460 0.036 0.000 1.308 114 Y HN 0.900 nan 8.280 nan 0.000 0.457 115 N N 2.708 120.865 118.700 -0.905 0.000 2.484 115 N HA 0.686 5.425 4.740 -0.001 0.000 0.269 115 N C -2.531 172.502 175.510 -0.795 0.000 1.237 115 N CA -0.716 51.956 53.050 -0.629 0.000 0.838 115 N CB 2.544 40.845 38.487 -0.310 0.000 1.593 115 N HN 0.606 nan 8.380 nan 0.000 0.485 116 V N -0.540 119.155 119.914 -0.365 0.000 3.232 116 V HA 0.939 5.059 4.120 -0.001 0.000 0.303 116 V C -1.402 174.678 176.094 -0.022 0.000 1.311 116 V CA -0.412 61.791 62.300 -0.162 0.000 1.061 116 V CB 1.955 33.783 31.823 0.008 0.000 1.085 116 V HN 1.246 nan 8.190 nan 0.000 0.447 117 A N 2.345 125.178 122.820 0.023 0.000 2.401 117 A HA 0.855 5.175 4.320 -0.001 0.000 0.310 117 A C -0.590 177.075 177.584 0.135 0.000 1.075 117 A CA -0.552 51.506 52.037 0.034 0.000 0.746 117 A CB 1.400 20.372 19.000 -0.047 0.000 1.277 117 A HN 1.220 nan 8.150 nan 0.000 0.425 118 N N 0.838 119.669 118.700 0.219 0.000 2.327 118 N HA 0.411 5.150 4.740 -0.001 0.000 0.257 118 N C 0.954 176.532 175.510 0.114 0.000 1.281 118 N CA 0.117 53.296 53.050 0.215 0.000 0.942 118 N CB 0.469 39.160 38.487 0.341 0.000 1.199 118 N HN 0.652 nan 8.380 nan 0.000 0.532 119 A N -0.575 122.306 122.820 0.102 0.000 2.121 119 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 119 A C 1.672 179.288 177.584 0.054 0.000 1.154 119 A CA 0.948 53.024 52.037 0.065 0.000 0.679 119 A CB -0.588 18.447 19.000 0.058 0.000 0.795 119 A HN 0.705 nan 8.150 nan 0.000 0.458 120 K N -1.515 118.927 120.400 0.071 0.000 2.459 120 K HA 0.152 4.471 4.320 -0.001 0.000 0.193 120 K C 1.156 177.771 176.600 0.025 0.000 1.030 120 K CA 0.532 56.852 56.287 0.054 0.000 1.026 120 K CB -0.034 32.514 32.500 0.081 0.000 0.809 120 K HN 0.641 nan 8.250 nan 0.000 0.504 121 G N 2.083 110.890 108.800 0.011 0.000 2.175 121 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 121 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 121 G C 0.059 174.903 174.900 -0.092 0.000 0.982 121 G CA -0.081 45.001 45.100 -0.031 0.000 0.641 121 G HN 0.332 nan 8.290 nan 0.000 0.527 122 R N 0.985 121.415 120.500 -0.116 0.000 2.442 122 R HA 0.440 4.779 4.340 -0.001 0.000 0.291 122 R C 0.469 176.429 176.300 -0.566 0.000 1.069 122 R CA -0.268 55.645 56.100 -0.312 0.000 1.022 122 R CB 0.246 30.371 30.300 -0.293 0.000 0.976 122 R HN 0.381 nan 8.270 nan 0.000 0.443 123 R N 3.667 123.796 120.500 -0.619 0.000 2.428 123 R HA 0.321 4.661 4.340 -0.001 0.000 0.294 123 R C -0.950 174.783 176.300 -0.946 0.000 1.000 123 R CA -0.300 55.448 56.100 -0.586 0.000 0.960 123 R CB 1.015 31.114 30.300 -0.336 0.000 1.076 123 R HN 0.383 nan 8.270 nan 0.000 0.475 124 F N 0.541 120.293 119.950 -0.330 0.000 2.540 124 F HA 0.682 5.208 4.527 -0.000 0.000 0.317 124 F C 0.021 175.623 175.800 -0.329 0.000 1.104 124 F CA -0.868 56.855 58.000 -0.461 0.000 0.913 124 F CB 2.251 40.826 39.000 -0.708 0.000 1.170 124 F HN 0.521 nan 8.300 nan 0.000 0.450 125 A N 3.138 125.889 122.820 -0.115 0.000 2.515 125 A HA 0.912 5.231 4.320 -0.001 0.000 0.298 125 A C -1.426 176.148 177.584 -0.017 0.000 1.059 125 A CA -0.639 51.350 52.037 -0.081 0.000 0.698 125 A CB 1.376 20.313 19.000 -0.105 0.000 1.289 125 A HN 0.726 nan 8.150 nan 0.000 0.404 126 I N 1.130 121.720 120.570 0.033 0.000 2.466 126 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 126 I C -0.524 175.637 176.117 0.073 0.000 1.026 126 I CA -0.286 61.051 61.300 0.062 0.000 1.078 126 I CB 1.994 40.023 38.000 0.049 0.000 1.249 126 I HN 0.588 nan 8.210 nan 0.000 0.429 127 E N 5.724 125.953 120.200 0.049 0.000 2.244 127 E HA 0.304 4.653 4.350 -0.001 0.000 0.260 127 E C -1.625 175.019 176.600 0.073 0.000 0.884 127 E CA -0.765 55.688 56.400 0.088 0.000 0.777 127 E CB 1.785 31.517 29.700 0.053 0.000 1.197 127 E HN 0.344 nan 8.360 nan 0.000 0.416 128 Y N 1.386 121.754 120.300 0.114 0.000 2.377 128 Y HA -0.022 4.528 4.550 -0.000 0.000 0.330 128 Y C 2.009 177.958 175.900 0.083 0.000 1.108 128 Y CA 0.557 58.723 58.100 0.109 0.000 1.308 128 Y CB 1.065 39.589 38.460 0.106 0.000 1.216 128 Y HN 0.452 nan 8.280 nan 0.000 0.518 129 T N -1.783 112.896 114.554 0.209 0.000 3.040 129 T HA 0.175 4.525 4.350 -0.001 0.000 0.252 129 T C 0.144 174.929 174.700 0.143 0.000 1.064 129 T CA 0.089 62.275 62.100 0.143 0.000 1.110 129 T CB -0.043 68.887 68.868 0.103 0.000 0.921 129 T HN 0.213 nan 8.240 nan 0.000 0.480 130 V N 3.106 123.130 119.914 0.183 0.000 2.378 130 V HA 0.453 4.573 4.120 -0.001 0.000 0.288 130 V C 1.112 177.311 176.094 0.175 0.000 1.016 130 V CA -0.265 62.127 62.300 0.153 0.000 0.840 130 V CB 1.427 33.329 31.823 0.131 0.000 0.994 130 V HN 0.591 nan 8.190 nan 0.000 0.431 131 T N 0.037 114.654 114.554 0.105 0.000 3.001 131 T HA 0.312 4.662 4.350 -0.001 0.000 0.251 131 T C 0.352 175.061 174.700 0.015 0.000 1.040 131 T CA -0.085 62.033 62.100 0.030 0.000 0.985 131 T CB 0.460 69.344 68.868 0.027 0.000 1.011 131 T HN 0.510 nan 8.240 nan 0.000 0.509 132 E N 0.860 121.094 120.200 0.056 0.000 2.277 132 E HA 0.640 4.990 4.350 -0.001 0.000 0.266 132 E C 0.442 177.099 176.600 0.094 0.000 0.901 132 E CA -0.306 56.135 56.400 0.068 0.000 0.782 132 E CB 1.764 31.498 29.700 0.056 0.000 1.228 132 E HN 0.467 nan 8.360 nan 0.000 0.424 133 G N 1.885 110.757 108.800 0.119 0.000 2.631 133 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.504 133 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.504 133 G C -0.011 174.989 174.900 0.167 0.000 1.306 133 G CA -0.155 45.012 45.100 0.112 0.000 0.897 133 G HN 0.489 nan 8.290 nan 0.000 0.520 134 D N 0.453 120.889 120.400 0.060 0.000 2.234 134 D HA 0.007 4.647 4.640 -0.001 0.000 0.205 134 D C 0.837 177.198 176.300 0.101 0.000 0.962 134 D CA 0.930 54.914 54.000 -0.028 0.000 0.855 134 D CB 0.006 40.708 40.800 -0.164 0.000 0.951 134 D HN 0.298 nan 8.370 nan 0.000 0.500 135 N N 1.022 119.778 118.700 0.094 0.000 2.706 135 N HA 0.235 4.975 4.740 -0.001 0.000 0.240 135 N C -0.453 175.131 175.510 0.123 0.000 1.039 135 N CA -0.141 52.967 53.050 0.096 0.000 0.888 135 N CB 1.509 40.027 38.487 0.053 0.000 1.128 135 N HN 0.044 nan 8.380 nan 0.000 0.512 136 L N 1.006 122.328 121.223 0.166 0.000 2.399 136 L HA 0.501 4.841 4.340 -0.001 0.000 0.265 136 L C 0.585 177.576 176.870 0.202 0.000 1.089 136 L CA -0.428 54.539 54.840 0.211 0.000 0.802 136 L CB 0.944 43.165 42.059 0.270 0.000 1.180 136 L HN 0.077 nan 8.230 nan 0.000 0.454 137 K N 1.167 121.713 120.400 0.243 0.000 2.468 137 K HA 0.843 5.163 4.320 -0.001 0.000 0.252 137 K C -1.378 175.283 176.600 0.101 0.000 0.932 137 K CA -0.695 55.677 56.287 0.141 0.000 0.794 137 K CB 2.459 35.026 32.500 0.111 0.000 1.241 137 K HN 0.661 nan 8.250 nan 0.000 0.428 138 A N 2.507 125.290 122.820 -0.062 0.000 2.475 138 A HA 0.531 4.851 4.320 -0.001 0.000 0.301 138 A C -1.348 176.221 177.584 -0.025 0.000 1.059 138 A CA -0.961 50.961 52.037 -0.192 0.000 0.710 138 A CB 1.015 19.652 19.000 -0.605 0.000 1.288 138 A HN 0.857 nan 8.150 nan 0.000 0.408 139 N N 0.199 118.926 118.700 0.044 0.000 2.456 139 N HA 0.506 5.245 4.740 -0.001 0.000 0.288 139 N C -1.060 174.536 175.510 0.143 0.000 1.059 139 N CA -0.513 52.637 53.050 0.167 0.000 0.946 139 N CB 1.918 40.516 38.487 0.186 0.000 1.150 139 N HN 0.481 nan 8.380 nan 0.000 0.479 140 L N 3.744 125.075 121.223 0.180 0.000 2.276 140 L HA 0.524 4.864 4.340 -0.001 0.000 0.286 140 L C -1.350 175.579 176.870 0.098 0.000 1.024 140 L CA -0.372 54.553 54.840 0.141 0.000 0.826 140 L CB 0.467 42.630 42.059 0.174 0.000 1.211 140 L HN 0.516 nan 8.230 nan 0.000 0.422 141 I N 6.509 127.094 120.570 0.024 0.000 2.330 141 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 141 I C -0.379 175.649 176.117 -0.148 0.000 1.001 141 I CA -0.291 60.998 61.300 -0.019 0.000 1.193 141 I CB 1.208 39.172 38.000 -0.060 0.000 1.345 141 I HN 0.483 nan 8.210 nan 0.000 0.461 142 I N 5.916 126.382 120.570 -0.173 0.000 2.304 142 I HA 0.372 4.542 4.170 -0.001 0.000 0.291 142 I C 1.003 176.940 176.117 -0.300 0.000 1.018 142 I CA -0.137 60.970 61.300 -0.322 0.000 1.260 142 I CB 1.108 38.902 38.000 -0.343 0.000 1.390 142 I HN 0.624 nan 8.210 nan 0.000 0.475 143 G N 0.000 108.527 108.800 -0.454 0.000 5.446 143 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 143 G CA 0.000 44.901 45.100 -0.331 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925