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 1bww_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPDIQMTQSP SSLSASVGDR VTITcQASQD IIKYLNWYQQ KPGKAPKLLI DATA SEQUENCE YEASNLQAGV PSRFSGSGSG TDYTFTISSL QPEDIATYYc QQYQSLPYTF DATA SEQUENCE GQGTKLQIT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 P HA 0.483 nan 4.420 nan 0.000 0.271 2 P C -0.499 176.808 177.300 0.011 0.000 1.218 2 P CA -0.377 62.728 63.100 0.009 0.000 0.780 2 P CB 0.480 32.186 31.700 0.009 0.000 0.901 3 D N 0.552 120.960 120.400 0.013 0.000 2.368 3 D HA 0.146 4.521 4.640 -0.443 0.000 0.240 3 D C 0.386 176.698 176.300 0.020 0.000 1.169 3 D CA 0.056 54.067 54.000 0.018 0.000 0.906 3 D CB 0.513 41.325 40.800 0.020 0.000 1.187 3 D HN 0.254 nan 8.370 nan 0.000 0.435 4 I N 1.330 121.914 120.570 0.023 0.000 2.352 4 I HA 0.052 3.957 4.170 -0.443 0.000 0.290 4 I C 0.677 176.804 176.117 0.017 0.000 1.036 4 I CA -0.222 61.088 61.300 0.017 0.000 1.336 4 I CB 0.588 38.593 38.000 0.009 0.000 1.407 4 I HN 0.065 nan 8.210 nan 0.000 0.497 5 Q N 6.559 126.370 119.800 0.018 0.000 2.274 5 Q HA 0.383 4.458 4.340 -0.443 0.000 0.256 5 Q C -0.978 175.035 176.000 0.021 0.000 0.927 5 Q CA -0.655 55.162 55.803 0.024 0.000 0.939 5 Q CB 0.967 29.721 28.738 0.027 0.000 1.201 5 Q HN 0.463 nan 8.270 nan 0.000 0.426 6 M N 2.798 122.412 119.600 0.022 0.000 2.205 6 M HA 0.314 4.528 4.480 -0.443 0.000 0.344 6 M C -0.797 175.529 176.300 0.043 0.000 1.085 6 M CA -0.313 54.995 55.300 0.014 0.000 1.001 6 M CB 1.345 33.932 32.600 -0.021 0.000 1.626 6 M HN 0.467 nan 8.290 nan 0.000 0.442 7 T N 3.299 117.884 114.554 0.051 0.000 2.772 7 T HA 0.420 4.504 4.350 -0.443 0.000 0.288 7 T C -0.193 174.559 174.700 0.086 0.000 0.994 7 T CA -0.477 61.662 62.100 0.066 0.000 0.951 7 T CB 1.257 70.160 68.868 0.058 0.000 0.933 7 T HN 0.557 nan 8.240 nan 0.000 0.447 8 Q N 2.114 121.974 119.800 0.101 0.000 2.282 8 Q HA 0.647 4.722 4.340 -0.443 0.000 0.260 8 Q C -0.895 175.175 176.000 0.117 0.000 0.964 8 Q CA -0.513 55.370 55.803 0.133 0.000 0.880 8 Q CB 1.216 30.046 28.738 0.152 0.000 1.286 8 Q HN 0.642 nan 8.270 nan 0.000 0.445 9 S N 4.017 119.792 115.700 0.125 0.000 2.536 9 S HA 0.675 4.879 4.470 -0.443 0.000 0.271 9 S C -2.766 171.885 174.600 0.085 0.000 1.134 9 S CA -1.358 56.896 58.200 0.090 0.000 0.897 9 S CB 1.500 64.744 63.200 0.074 0.000 1.094 9 S HN 0.536 nan 8.310 nan 0.000 0.473 10 P HA 0.287 nan 4.420 nan 0.000 0.279 10 P C 0.504 177.837 177.300 0.055 0.000 1.276 10 P CA -0.430 62.700 63.100 0.050 0.000 0.801 10 P CB 0.836 32.557 31.700 0.034 0.000 1.127 11 S N -1.353 114.376 115.700 0.047 0.000 2.478 11 S HA 0.092 4.297 4.470 -0.443 0.000 0.222 11 S C 0.709 175.330 174.600 0.035 0.000 1.008 11 S CA 0.575 58.802 58.200 0.046 0.000 0.928 11 S CB -0.557 62.669 63.200 0.045 0.000 0.781 11 S HN 0.720 nan 8.310 nan 0.000 0.518 12 S N -0.076 115.643 115.700 0.032 0.000 2.537 12 S HA 0.727 4.931 4.470 -0.443 0.000 0.270 12 S C -1.645 172.970 174.600 0.026 0.000 1.142 12 S CA -0.794 57.423 58.200 0.029 0.000 0.870 12 S CB 1.656 64.872 63.200 0.026 0.000 1.112 12 S HN 0.526 nan 8.310 nan 0.000 0.466 13 L N 1.871 123.109 121.223 0.026 0.000 2.472 13 L HA 0.838 4.913 4.340 -0.443 0.000 0.260 13 L C -0.922 175.961 176.870 0.021 0.000 0.963 13 L CA 0.079 54.930 54.840 0.019 0.000 0.829 13 L CB 2.048 44.114 42.059 0.010 0.000 1.348 13 L HN 0.889 nan 8.230 nan 0.000 0.408 14 S N 2.909 118.619 115.700 0.016 0.000 2.500 14 S HA 1.005 5.209 4.470 -0.443 0.000 0.301 14 S C -0.879 173.728 174.600 0.012 0.000 1.092 14 S CA 0.294 58.504 58.200 0.018 0.000 1.030 14 S CB 1.312 64.523 63.200 0.018 0.000 1.031 14 S HN 1.178 nan 8.310 nan 0.000 0.483 15 A N 2.917 125.744 122.820 0.013 0.000 2.564 15 A HA 0.855 4.910 4.320 -0.443 0.000 0.288 15 A C -0.509 177.081 177.584 0.010 0.000 1.164 15 A CA -0.695 51.346 52.037 0.007 0.000 0.712 15 A CB 1.317 20.317 19.000 -0.001 0.000 1.303 15 A HN 0.689 nan 8.150 nan 0.000 0.418 16 S N -0.526 115.177 115.700 0.006 0.000 2.632 16 S HA 0.472 4.676 4.470 -0.443 0.000 0.271 16 S C 0.164 174.769 174.600 0.009 0.000 1.260 16 S CA -0.491 57.713 58.200 0.008 0.000 1.010 16 S CB 1.284 64.486 63.200 0.004 0.000 0.965 16 S HN 0.693 nan 8.310 nan 0.000 0.534 17 V N 2.311 122.232 119.914 0.012 0.000 2.617 17 V HA 0.309 4.163 4.120 -0.443 0.000 0.304 17 V C 1.528 177.625 176.094 0.006 0.000 1.040 17 V CA 1.694 64.002 62.300 0.013 0.000 1.149 17 V CB -0.041 31.789 31.823 0.013 0.000 0.914 17 V HN 1.274 nan 8.190 nan 0.000 0.487 18 G N 3.662 112.465 108.800 0.004 0.000 2.241 18 G HA2 -0.200 3.495 3.960 -0.443 0.000 0.244 18 G HA3 -0.200 3.495 3.960 -0.443 0.000 0.244 18 G C 0.004 174.899 174.900 -0.009 0.000 0.998 18 G CA 0.116 45.214 45.100 -0.003 0.000 0.621 18 G HN 0.681 nan 8.290 nan 0.000 0.519 19 D N 0.179 120.574 120.400 -0.008 0.000 2.357 19 D HA 0.439 4.813 4.640 -0.443 0.000 0.242 19 D C 0.889 177.174 176.300 -0.026 0.000 1.153 19 D CA -0.154 53.836 54.000 -0.016 0.000 0.918 19 D CB 0.561 41.353 40.800 -0.014 0.000 1.181 19 D HN 0.456 nan 8.370 nan 0.000 0.435 20 R N 0.488 120.966 120.500 -0.036 0.000 2.308 20 R HA 0.465 4.539 4.340 -0.443 0.000 0.305 20 R C -1.279 174.981 176.300 -0.066 0.000 1.053 20 R CA -0.447 55.619 56.100 -0.056 0.000 0.957 20 R CB 0.550 30.817 30.300 -0.056 0.000 1.022 20 R HN 0.149 nan 8.270 nan 0.000 0.461 21 V N 3.465 123.320 119.914 -0.099 0.000 2.656 21 V HA 0.432 4.287 4.120 -0.443 0.000 0.307 21 V C -0.525 175.476 176.094 -0.156 0.000 1.051 21 V CA -0.617 61.617 62.300 -0.110 0.000 0.893 21 V CB 2.316 34.070 31.823 -0.114 0.000 0.999 21 V HN 1.018 nan 8.190 nan 0.000 0.426 22 T N 2.593 117.077 114.554 -0.117 0.000 2.876 22 T HA 0.825 4.909 4.350 -0.443 0.000 0.289 22 T C -0.894 173.767 174.700 -0.065 0.000 1.014 22 T CA -0.571 61.456 62.100 -0.122 0.000 0.986 22 T CB 1.675 70.490 68.868 -0.090 0.000 1.021 22 T HN 0.353 nan 8.240 nan 0.000 0.458 23 I N 2.766 123.305 120.570 -0.052 0.000 2.509 23 I HA 0.516 4.420 4.170 -0.443 0.000 0.293 23 I C 0.424 176.623 176.117 0.137 0.000 1.020 23 I CA -0.896 60.425 61.300 0.035 0.000 1.088 23 I CB 2.502 40.513 38.000 0.018 0.000 1.267 23 I HN 0.947 nan 8.210 nan 0.000 0.430 24 T N 1.675 116.351 114.554 0.203 0.000 2.918 24 T HA 0.608 4.692 4.350 -0.443 0.000 0.286 24 T C -0.736 174.171 174.700 0.345 0.000 1.026 24 T CA -0.753 61.511 62.100 0.272 0.000 1.031 24 T CB 1.884 70.848 68.868 0.159 0.000 1.046 24 T HN 0.712 nan 8.240 nan 0.000 0.479 25 c N 2.729 121.546 118.600 0.362 0.000 2.547 25 c HA 0.742 5.046 4.570 -0.443 0.000 0.313 25 c C -0.891 173.316 174.090 0.196 0.000 1.191 25 c CA -0.318 56.144 56.329 0.222 0.000 1.474 25 c CB 0.872 43.430 42.510 0.080 0.000 2.081 25 c HN 1.167 nan 8.230 nan 0.000 0.476 26 Q N 3.886 123.763 119.800 0.129 0.000 2.337 26 Q HA 0.713 4.788 4.340 -0.443 0.000 0.270 26 Q C -0.766 175.283 176.000 0.082 0.000 1.043 26 Q CA -0.333 55.539 55.803 0.114 0.000 0.794 26 Q CB 1.982 30.765 28.738 0.076 0.000 1.281 26 Q HN 1.021 nan 8.270 nan 0.000 0.446 27 A N 1.870 124.745 122.820 0.093 0.000 2.303 27 A HA 0.378 4.432 4.320 -0.443 0.000 0.317 27 A C 0.753 178.361 177.584 0.040 0.000 1.149 27 A CA -0.054 52.015 52.037 0.053 0.000 0.822 27 A CB 0.973 20.008 19.000 0.058 0.000 1.131 27 A HN 0.953 nan 8.150 nan 0.000 0.493 28 S N 1.015 116.731 115.700 0.027 0.000 2.515 28 S HA 0.043 4.247 4.470 -0.443 0.000 0.231 28 S C 0.527 175.139 174.600 0.019 0.000 0.987 28 S CA 0.775 58.988 58.200 0.023 0.000 0.936 28 S CB -0.222 62.990 63.200 0.020 0.000 0.766 28 S HN 0.732 nan 8.310 nan 0.000 0.528 29 Q N 0.323 120.136 119.800 0.021 0.000 2.416 29 Q HA 0.355 4.429 4.340 -0.443 0.000 0.281 29 Q C -1.859 174.155 176.000 0.024 0.000 1.067 29 Q CA -0.958 54.856 55.803 0.018 0.000 0.809 29 Q CB 1.408 30.155 28.738 0.015 0.000 1.418 29 Q HN 0.148 nan 8.270 nan 0.000 0.411 30 D N 1.927 122.339 120.400 0.020 0.000 2.450 30 D HA 0.032 4.407 4.640 -0.443 0.000 0.247 30 D C 0.216 176.533 176.300 0.028 0.000 1.162 30 D CA 0.348 54.362 54.000 0.023 0.000 0.879 30 D CB 0.606 41.410 40.800 0.008 0.000 1.163 30 D HN 0.588 nan 8.370 nan 0.000 0.472 31 I N 1.445 122.039 120.570 0.041 0.000 3.936 31 I HA 0.093 3.997 4.170 -0.443 0.000 0.330 31 I C 0.719 176.817 176.117 -0.031 0.000 1.509 31 I CA -0.559 60.751 61.300 0.017 0.000 1.126 31 I CB 0.162 38.134 38.000 -0.047 0.000 1.115 31 I HN 0.184 nan 8.210 nan 0.000 0.424 32 I N 2.060 122.606 120.570 -0.040 0.000 4.773 32 I HA -0.431 3.474 4.170 -0.443 0.000 0.042 32 I C 1.434 177.417 176.117 -0.222 0.000 0.630 32 I CA 2.664 63.876 61.300 -0.148 0.000 0.606 32 I CB -1.913 35.971 38.000 -0.193 0.000 0.584 32 I HN 0.805 nan 8.210 nan 0.000 0.154 33 K N -0.717 119.356 120.400 -0.546 0.000 2.614 33 K HA 0.222 4.276 4.320 -0.443 0.000 0.190 33 K C -0.474 175.744 176.600 -0.636 0.000 1.255 33 K CA -0.193 55.825 56.287 -0.447 0.000 1.099 33 K CB 0.058 32.277 32.500 -0.467 0.000 1.023 33 K HN 0.262 nan 8.250 nan 0.000 0.576 34 Y N 2.061 122.069 120.300 -0.487 0.000 2.736 34 Y HA 0.431 4.713 4.550 -0.447 0.000 0.339 34 Y C -0.581 174.735 175.900 -0.973 0.000 1.301 34 Y CA -0.975 56.511 58.100 -1.022 0.000 1.676 34 Y CB 0.455 38.153 38.460 -1.270 0.000 1.725 34 Y HN 0.155 nan 8.280 nan 0.000 0.466 35 L N 2.277 123.198 121.223 -0.503 0.000 2.436 35 L HA 0.596 4.671 4.340 -0.443 0.000 0.268 35 L C -1.339 175.359 176.870 -0.286 0.000 0.974 35 L CA -0.428 54.113 54.840 -0.497 0.000 0.826 35 L CB 1.357 42.814 42.059 -1.003 0.000 1.291 35 L HN 0.215 nan 8.230 nan 0.000 0.406 36 N N 3.086 121.631 118.700 -0.260 0.000 2.384 36 N HA 0.507 4.981 4.740 -0.443 0.000 0.301 36 N C -1.797 173.482 175.510 -0.386 0.000 1.133 36 N CA -0.194 52.721 53.050 -0.224 0.000 0.853 36 N CB 1.598 39.982 38.487 -0.171 0.000 1.241 36 N HN 0.491 nan 8.380 nan 0.000 0.502 37 W N 0.893 122.079 121.300 -0.190 0.000 2.587 37 W HA 0.447 4.839 4.660 -0.448 0.000 0.324 37 W C -0.684 175.673 176.519 -0.270 0.000 1.040 37 W CA -0.512 56.731 57.345 -0.170 0.000 1.222 37 W CB 0.895 30.229 29.460 -0.210 0.000 1.381 37 W HN 0.362 nan 8.180 nan 0.000 0.483 38 Y N 1.214 121.678 120.300 0.274 0.000 2.485 38 Y HA 0.374 4.912 4.550 -0.019 0.000 0.345 38 Y C 0.043 176.019 175.900 0.126 0.000 0.998 38 Y CA -1.285 56.950 58.100 0.224 0.000 1.059 38 Y CB 2.047 40.676 38.460 0.283 0.000 1.234 38 Y HN 0.284 nan 8.280 nan 0.000 0.461 39 Q N 2.447 122.359 119.800 0.187 0.000 2.282 39 Q HA 0.374 4.448 4.340 -0.443 0.000 0.260 39 Q C -1.451 174.525 176.000 -0.041 0.000 0.964 39 Q CA -0.840 54.872 55.803 -0.152 0.000 0.880 39 Q CB 1.633 30.313 28.738 -0.098 0.000 1.286 39 Q HN 0.772 nan 8.270 nan 0.000 0.445 40 Q N 3.675 123.392 119.800 -0.137 0.000 2.303 40 Q HA 0.320 4.395 4.340 -0.443 0.000 0.267 40 Q C -1.372 174.585 176.000 -0.072 0.000 1.011 40 Q CA -0.595 55.194 55.803 -0.023 0.000 0.740 40 Q CB 1.274 30.067 28.738 0.092 0.000 1.250 40 Q HN 0.490 nan 8.270 nan 0.000 0.458 41 K N 3.884 124.262 120.400 -0.036 0.000 2.118 41 K HA 0.436 4.490 4.320 -0.443 0.000 0.264 41 K C -2.377 174.219 176.600 -0.007 0.000 1.000 41 K CA -1.871 54.401 56.287 -0.024 0.000 0.929 41 K CB 0.687 33.187 32.500 -0.001 0.000 1.021 41 K HN 0.462 nan 8.250 nan 0.000 0.463 42 P HA -0.070 nan 4.420 nan 0.000 0.265 42 P C 0.625 177.927 177.300 0.004 0.000 1.193 42 P CA 0.653 63.754 63.100 0.002 0.000 0.765 42 P CB 0.369 32.072 31.700 0.005 0.000 0.823 43 G N 1.696 110.497 108.800 0.001 0.000 2.184 43 G HA2 -0.224 3.470 3.960 -0.443 0.000 0.264 43 G HA3 -0.224 3.470 3.960 -0.443 0.000 0.264 43 G C 0.114 175.013 174.900 -0.000 0.000 0.975 43 G CA 0.131 45.231 45.100 -0.000 0.000 0.642 43 G HN 0.601 nan 8.290 nan 0.000 0.536 44 K N -0.035 120.366 120.400 0.002 0.000 2.350 44 K HA 0.775 4.830 4.320 -0.443 0.000 0.241 44 K C 0.348 176.950 176.600 0.002 0.000 0.994 44 K CA -0.228 56.062 56.287 0.005 0.000 0.839 44 K CB 2.094 34.602 32.500 0.013 0.000 1.244 44 K HN 0.497 nan 8.250 nan 0.000 0.443 45 A N 2.042 124.865 122.820 0.005 0.000 2.386 45 A HA 0.392 4.446 4.320 -0.443 0.000 0.248 45 A C -2.217 175.383 177.584 0.026 0.000 1.082 45 A CA -1.024 51.013 52.037 -0.000 0.000 0.789 45 A CB -0.593 18.409 19.000 0.004 0.000 1.025 45 A HN 0.345 nan 8.150 nan 0.000 0.490 46 P HA 0.208 nan 4.420 nan 0.000 0.267 46 P C -0.667 176.745 177.300 0.187 0.000 1.200 46 P CA 0.053 63.210 63.100 0.094 0.000 0.772 46 P CB 0.406 32.091 31.700 -0.025 0.000 0.855 47 K N 2.682 123.242 120.400 0.268 0.000 2.413 47 K HA 0.376 4.430 4.320 -0.443 0.000 0.257 47 K C -1.022 175.754 176.600 0.293 0.000 0.946 47 K CA -0.981 55.455 56.287 0.248 0.000 0.823 47 K CB 0.795 33.392 32.500 0.161 0.000 1.109 47 K HN 0.251 nan 8.250 nan 0.000 0.427 48 L N 6.154 127.497 121.223 0.199 0.000 2.418 48 L HA 0.128 4.202 4.340 -0.443 0.000 0.274 48 L C 0.098 176.986 176.870 0.031 0.000 1.135 48 L CA 0.503 55.297 54.840 -0.077 0.000 0.870 48 L CB 0.414 42.416 42.059 -0.095 0.000 1.154 48 L HN 0.871 nan 8.230 nan 0.000 0.462 49 L N 5.195 126.448 121.223 0.050 0.000 2.349 49 L HA 0.320 4.394 4.340 -0.443 0.000 0.200 49 L C 0.186 177.184 176.870 0.214 0.000 1.064 49 L CA 0.260 55.224 54.840 0.208 0.000 0.821 49 L CB 0.119 42.377 42.059 0.331 0.000 1.027 49 L HN 0.465 nan 8.230 nan 0.000 0.476 50 I N -1.071 119.621 120.570 0.204 0.000 2.533 50 I HA 0.251 4.155 4.170 -0.443 0.000 0.290 50 I C -1.428 174.819 176.117 0.216 0.000 1.056 50 I CA -0.692 60.761 61.300 0.256 0.000 1.057 50 I CB 2.608 40.837 38.000 0.381 0.000 1.240 50 I HN -0.116 nan 8.210 nan 0.000 0.423 51 Y N 5.111 125.456 120.300 0.076 0.000 2.409 51 Y HA 0.302 4.580 4.550 -0.454 0.000 0.339 51 Y C 0.640 176.605 175.900 0.109 0.000 1.033 51 Y CA -0.783 57.343 58.100 0.043 0.000 1.094 51 Y CB 1.321 39.786 38.460 0.009 0.000 1.210 51 Y HN 0.705 nan 8.280 nan 0.000 0.456 52 E N 4.881 124.756 120.200 -0.542 0.000 2.210 52 E HA -0.331 3.754 4.350 -0.443 0.000 0.201 52 E C 0.669 177.197 176.600 -0.120 0.000 1.339 52 E CA 0.713 56.886 56.400 -0.380 0.000 0.699 52 E CB -1.178 28.226 29.700 -0.494 0.000 1.126 52 E HN 1.297 nan 8.360 nan 0.000 0.355 53 A N -0.778 122.019 122.820 -0.039 0.000 3.292 53 A HA -0.411 3.644 4.320 -0.443 0.000 0.241 53 A C 1.410 179.122 177.584 0.213 0.000 0.569 53 A CA 2.811 54.922 52.037 0.122 0.000 1.149 53 A CB -2.131 16.973 19.000 0.173 0.000 1.321 53 A HN 1.396 nan 8.150 nan 0.000 0.679 54 S N -1.669 114.117 115.700 0.143 0.000 2.817 54 S HA 0.271 4.475 4.470 -0.443 0.000 0.262 54 S C -0.170 174.511 174.600 0.135 0.000 1.051 54 S CA 0.250 58.535 58.200 0.142 0.000 1.185 54 S CB -0.109 63.152 63.200 0.101 0.000 1.152 54 S HN 0.590 nan 8.310 nan 0.000 0.653 55 N N 2.611 121.404 118.700 0.156 0.000 2.437 55 N HA 0.322 4.797 4.740 -0.443 0.000 0.243 55 N C -1.066 174.553 175.510 0.181 0.000 1.041 55 N CA -0.320 52.832 53.050 0.169 0.000 0.940 55 N CB 1.518 40.142 38.487 0.229 0.000 1.133 55 N HN 0.293 nan 8.380 nan 0.000 0.506 56 L N 2.753 124.063 121.223 0.144 0.000 2.416 56 L HA 0.049 4.124 4.340 -0.443 0.000 0.272 56 L C 0.498 177.440 176.870 0.120 0.000 1.161 56 L CA 0.311 55.237 54.840 0.144 0.000 0.845 56 L CB 0.464 42.592 42.059 0.116 0.000 1.119 56 L HN 0.341 nan 8.230 nan 0.000 0.464 57 Q N 2.994 122.867 119.800 0.122 0.000 2.249 57 Q HA 0.500 4.575 4.340 -0.443 0.000 0.226 57 Q C -0.241 175.798 176.000 0.065 0.000 0.983 57 Q CA -0.291 55.561 55.803 0.082 0.000 0.930 57 Q CB 1.082 29.865 28.738 0.075 0.000 1.193 57 Q HN 0.817 nan 8.270 nan 0.000 0.508 58 A N -0.286 122.560 122.820 0.042 0.000 2.445 58 A HA 0.445 4.500 4.320 -0.443 0.000 0.242 58 A C 1.088 178.693 177.584 0.036 0.000 1.075 58 A CA 0.744 52.800 52.037 0.032 0.000 0.777 58 A CB -0.433 18.578 19.000 0.019 0.000 1.013 58 A HN 0.962 nan 8.150 nan 0.000 0.493 59 G N 0.098 108.912 108.800 0.024 0.000 2.184 59 G HA2 -0.166 3.529 3.960 -0.443 0.000 0.264 59 G HA3 -0.166 3.529 3.960 -0.443 0.000 0.264 59 G C 0.166 175.078 174.900 0.020 0.000 0.975 59 G CA 0.274 45.386 45.100 0.020 0.000 0.642 59 G HN 1.457 nan 8.290 nan 0.000 0.536 60 V N 1.872 121.805 119.914 0.031 0.000 2.439 60 V HA 0.504 4.358 4.120 -0.443 0.000 0.282 60 V C -1.311 174.740 176.094 -0.073 0.000 1.039 60 V CA -1.597 60.718 62.300 0.025 0.000 0.913 60 V CB 1.423 33.331 31.823 0.141 0.000 0.983 60 V HN 0.145 nan 8.190 nan 0.000 0.460 61 P HA 0.105 nan 4.420 nan 0.000 0.269 61 P C 0.808 177.970 177.300 -0.231 0.000 1.209 61 P CA -0.129 62.810 63.100 -0.268 0.000 0.776 61 P CB 0.536 31.975 31.700 -0.435 0.000 0.876 62 S N 2.098 117.716 115.700 -0.136 0.000 2.555 62 S HA -0.132 4.072 4.470 -0.443 0.000 0.230 62 S C 1.322 175.875 174.600 -0.077 0.000 0.978 62 S CA 0.160 58.316 58.200 -0.074 0.000 0.934 62 S CB -0.613 62.558 63.200 -0.049 0.000 0.766 62 S HN 0.544 nan 8.310 nan 0.000 0.533 63 R N -0.352 120.061 120.500 -0.144 0.000 2.307 63 R HA 0.170 4.244 4.340 -0.443 0.000 0.199 63 R C -0.534 175.805 176.300 0.065 0.000 1.000 63 R CA 0.033 56.089 56.100 -0.074 0.000 1.023 63 R CB -0.399 29.848 30.300 -0.088 0.000 0.908 63 R HN 0.345 nan 8.270 nan 0.000 0.473 64 F N 2.174 122.036 119.950 -0.147 0.000 2.385 64 F HA 0.404 4.665 4.527 -0.443 0.000 0.336 64 F C 0.766 176.429 175.800 -0.228 0.000 1.100 64 F CA -1.645 56.198 58.000 -0.262 0.000 1.116 64 F CB 1.564 40.501 39.000 -0.106 0.000 1.166 64 F HN 0.072 nan 8.300 nan 0.000 0.511 65 S N 0.637 116.224 115.700 -0.189 0.000 2.596 65 S HA 0.923 5.127 4.470 -0.443 0.000 0.270 65 S C -0.814 173.674 174.600 -0.187 0.000 1.155 65 S CA -0.750 57.383 58.200 -0.112 0.000 0.827 65 S CB 1.905 65.055 63.200 -0.083 0.000 1.130 65 S HN 0.943 nan 8.310 nan 0.000 0.467 66 G N 0.143 108.934 108.800 -0.015 0.000 2.620 66 G HA2 0.745 4.439 3.960 -0.443 0.000 0.301 66 G HA3 0.745 4.439 3.960 -0.443 0.000 0.301 66 G C -0.808 174.166 174.900 0.122 0.000 1.347 66 G CA -0.321 44.824 45.100 0.075 0.000 0.971 66 G HN 1.614 nan 8.290 nan 0.000 0.488 67 S N -0.557 115.244 115.700 0.168 0.000 2.638 67 S HA 0.980 5.184 4.470 -0.443 0.000 0.274 67 S C 0.032 174.746 174.600 0.190 0.000 1.157 67 S CA 0.063 58.343 58.200 0.135 0.000 0.826 67 S CB 1.813 65.041 63.200 0.047 0.000 1.139 67 S HN 2.663 nan 8.310 nan 0.000 0.474 68 G N -0.028 108.806 108.800 0.056 0.000 2.371 68 G HA2 0.469 4.164 3.960 -0.443 0.000 0.663 68 G HA3 0.469 4.164 3.960 -0.443 0.000 0.663 68 G C -0.556 174.177 174.900 -0.278 0.000 1.311 68 G CA 0.242 45.233 45.100 -0.180 0.000 0.985 68 G HN 2.469 nan 8.290 nan 0.000 0.566 69 S N -1.748 113.562 115.700 -0.650 0.000 2.627 69 S HA 0.915 5.119 4.470 -0.443 0.000 0.268 69 S C 1.135 175.466 174.600 -0.449 0.000 1.130 69 S CA 0.741 58.701 58.200 -0.400 0.000 0.819 69 S CB 1.068 64.168 63.200 -0.167 0.000 1.100 69 S HN 3.190 nan 8.310 nan 0.000 0.465 70 G N 1.505 110.204 108.800 -0.169 0.000 2.574 70 G HA2 -0.327 3.367 3.960 -0.443 0.000 0.301 70 G HA3 -0.327 3.367 3.960 -0.443 0.000 0.301 70 G C 0.952 175.832 174.900 -0.033 0.000 1.166 70 G CA 1.606 46.646 45.100 -0.100 0.000 0.971 70 G HN 2.324 nan 8.290 nan 0.000 0.542 71 T N -1.745 112.766 114.554 -0.072 0.000 3.022 71 T HA 0.462 4.546 4.350 -0.443 0.000 0.250 71 T C 0.285 174.975 174.700 -0.017 0.000 1.060 71 T CA 1.317 63.432 62.100 0.026 0.000 1.013 71 T CB 0.364 69.240 68.868 0.013 0.000 0.982 71 T HN 0.512 nan 8.240 nan 0.000 0.508 72 D N 0.399 120.608 120.400 -0.317 0.000 2.629 72 D HA 0.589 4.963 4.640 -0.443 0.000 0.250 72 D C -1.533 174.442 176.300 -0.541 0.000 1.126 72 D CA -0.420 53.435 54.000 -0.242 0.000 0.852 72 D CB 1.346 42.065 40.800 -0.135 0.000 1.335 72 D HN 0.258 nan 8.370 nan 0.000 0.518 73 Y N 0.233 120.591 120.300 0.096 0.000 2.524 73 Y HA 0.646 4.936 4.550 -0.433 0.000 0.347 73 Y C -0.136 175.943 175.900 0.299 0.000 1.005 73 Y CA -0.824 57.387 58.100 0.185 0.000 1.025 73 Y CB 2.650 41.222 38.460 0.186 0.000 1.275 73 Y HN 0.131 nan 8.280 nan 0.000 0.460 74 T N 2.905 117.721 114.554 0.436 0.000 2.916 74 T HA 0.417 4.501 4.350 -0.443 0.000 0.298 74 T C -1.863 172.893 174.700 0.092 0.000 1.031 74 T CA -0.633 61.619 62.100 0.254 0.000 0.993 74 T CB 1.080 70.000 68.868 0.087 0.000 1.045 74 T HN 0.386 nan 8.240 nan 0.000 0.454 75 F N 2.562 122.233 119.950 -0.465 0.000 2.444 75 F HA 0.642 4.916 4.527 -0.423 0.000 0.342 75 F C -0.279 175.200 175.800 -0.536 0.000 1.121 75 F CA -0.277 57.190 58.000 -0.889 0.000 0.997 75 F CB 1.388 39.259 39.000 -1.882 0.000 1.130 75 F HN 0.428 nan 8.300 nan 0.000 0.454 76 T N 7.495 121.484 114.554 -0.942 0.000 2.824 76 T HA 0.567 4.651 4.350 -0.443 0.000 0.282 76 T C -0.500 173.736 174.700 -0.773 0.000 0.993 76 T CA -0.441 61.265 62.100 -0.656 0.000 0.967 76 T CB 1.235 69.892 68.868 -0.352 0.000 0.960 76 T HN 0.401 nan 8.240 nan 0.000 0.441 77 I N 2.852 123.110 120.570 -0.521 0.000 2.354 77 I HA 0.207 4.111 4.170 -0.443 0.000 0.286 77 I C 1.464 177.505 176.117 -0.126 0.000 1.007 77 I CA -0.548 60.600 61.300 -0.254 0.000 1.167 77 I CB 1.797 39.691 38.000 -0.176 0.000 1.320 77 I HN 0.767 nan 8.210 nan 0.000 0.458 78 S N 2.691 118.346 115.700 -0.075 0.000 2.436 78 S HA -0.015 4.190 4.470 -0.443 0.000 0.228 78 S C 0.865 175.440 174.600 -0.042 0.000 1.014 78 S CA 0.193 58.353 58.200 -0.066 0.000 0.950 78 S CB 0.135 63.301 63.200 -0.057 0.000 0.784 78 S HN 0.567 nan 8.310 nan 0.000 0.504 79 S N 0.697 116.384 115.700 -0.022 0.000 2.673 79 S HA 0.470 4.674 4.470 -0.443 0.000 0.256 79 S C -0.948 173.658 174.600 0.010 0.000 1.141 79 S CA -0.848 57.344 58.200 -0.013 0.000 1.109 79 S CB 0.554 63.742 63.200 -0.019 0.000 1.101 79 S HN 0.437 nan 8.310 nan 0.000 0.471 80 L N 4.970 126.201 121.223 0.014 0.000 2.499 80 L HA 0.418 4.493 4.340 -0.443 0.000 0.273 80 L C -0.156 176.740 176.870 0.043 0.000 1.195 80 L CA 1.207 56.071 54.840 0.041 0.000 0.882 80 L CB 0.467 42.542 42.059 0.026 0.000 1.133 80 L HN 0.624 nan 8.230 nan 0.000 0.483 81 Q N 5.566 125.407 119.800 0.068 0.000 2.399 81 Q HA 0.420 4.494 4.340 -0.443 0.000 0.276 81 Q C -1.949 174.094 176.000 0.071 0.000 1.098 81 Q CA -1.942 53.894 55.803 0.054 0.000 0.827 81 Q CB 1.273 30.033 28.738 0.037 0.000 1.386 81 Q HN 0.369 nan 8.270 nan 0.000 0.443 82 P HA -0.183 nan 4.420 nan 0.000 0.216 82 P C 0.832 178.176 177.300 0.073 0.000 1.150 82 P CA 1.356 64.490 63.100 0.057 0.000 0.837 82 P CB 0.313 32.036 31.700 0.039 0.000 0.786 83 E N -0.670 119.575 120.200 0.074 0.000 2.516 83 E HA -0.132 3.952 4.350 -0.443 0.000 0.199 83 E C 0.329 177.016 176.600 0.144 0.000 1.069 83 E CA 0.839 57.291 56.400 0.087 0.000 0.876 83 E CB -0.751 28.988 29.700 0.065 0.000 0.843 83 E HN 0.270 nan 8.360 nan 0.000 0.530 84 D N 1.107 121.620 120.400 0.189 0.000 2.340 84 D HA 0.136 4.511 4.640 -0.443 0.000 0.220 84 D C 0.514 176.991 176.300 0.295 0.000 1.039 84 D CA 0.037 54.228 54.000 0.317 0.000 0.866 84 D CB 0.088 41.097 40.800 0.349 0.000 0.913 84 D HN 0.272 nan 8.370 nan 0.000 0.523 85 I N 1.355 122.033 120.570 0.179 0.000 2.587 85 I HA 0.189 4.094 4.170 -0.443 0.000 0.284 85 I C 0.615 176.793 176.117 0.100 0.000 1.134 85 I CA 0.217 61.603 61.300 0.143 0.000 1.410 85 I CB 0.286 38.339 38.000 0.089 0.000 1.392 85 I HN -0.077 nan 8.210 nan 0.000 0.545 86 A N 4.402 127.274 122.820 0.087 0.000 2.456 86 A HA 0.639 4.693 4.320 -0.443 0.000 0.294 86 A C -0.765 176.754 177.584 -0.108 0.000 1.057 86 A CA -0.666 51.323 52.037 -0.081 0.000 0.623 86 A CB 0.944 19.767 19.000 -0.295 0.000 1.338 86 A HN 0.408 nan 8.150 nan 0.000 0.464 87 T N 0.972 115.380 114.554 -0.243 0.000 2.795 87 T HA 0.632 4.717 4.350 -0.443 0.000 0.282 87 T C -1.354 173.038 174.700 -0.513 0.000 0.980 87 T CA 0.333 62.269 62.100 -0.274 0.000 1.012 87 T CB 0.292 68.993 68.868 -0.278 0.000 0.936 87 T HN 0.348 nan 8.240 nan 0.000 0.457 88 Y N 1.646 121.759 120.300 -0.311 0.000 2.409 88 Y HA 0.586 4.879 4.550 -0.430 0.000 0.339 88 Y C -0.567 175.176 175.900 -0.262 0.000 1.033 88 Y CA -0.893 57.068 58.100 -0.232 0.000 1.094 88 Y CB 1.282 39.596 38.460 -0.244 0.000 1.210 88 Y HN 0.568 nan 8.280 nan 0.000 0.456 89 Y N 1.047 121.532 120.300 0.309 0.000 2.512 89 Y HA 0.548 4.865 4.550 -0.389 0.000 0.348 89 Y C -0.131 175.891 175.900 0.204 0.000 0.990 89 Y CA -1.609 56.669 58.100 0.296 0.000 1.033 89 Y CB 1.510 40.185 38.460 0.359 0.000 1.259 89 Y HN 0.766 nan 8.280 nan 0.000 0.461 90 c N 1.482 120.101 118.600 0.032 0.000 2.365 90 c HA 0.842 5.146 4.570 -0.443 0.000 0.349 90 c C -0.632 173.253 174.090 -0.341 0.000 1.191 90 c CA -0.586 55.401 56.329 -0.569 0.000 2.114 90 c CB 1.241 43.029 42.510 -1.204 0.000 2.367 90 c HN 0.909 nan 8.230 nan 0.000 0.530 91 Q N 1.723 121.235 119.800 -0.480 0.000 2.289 91 Q HA 0.472 4.547 4.340 -0.443 0.000 0.270 91 Q C -1.252 174.511 176.000 -0.395 0.000 1.038 91 Q CA -0.115 55.335 55.803 -0.588 0.000 0.812 91 Q CB 2.050 30.272 28.738 -0.860 0.000 1.300 91 Q HN 0.950 nan 8.270 nan 0.000 0.427 92 Q N 2.144 121.747 119.800 -0.329 0.000 2.230 92 Q HA 0.325 4.399 4.340 -0.443 0.000 0.248 92 Q C -0.940 174.915 176.000 -0.243 0.000 0.915 92 Q CA -0.162 55.475 55.803 -0.277 0.000 0.900 92 Q CB 0.634 29.236 28.738 -0.226 0.000 1.229 92 Q HN 0.696 nan 8.270 nan 0.000 0.439 93 Y N -0.212 119.821 120.300 -0.445 0.000 2.742 93 Y HA 0.339 4.626 4.550 -0.438 0.000 0.248 93 Y C 0.887 176.504 175.900 -0.472 0.000 1.132 93 Y CA -0.591 57.007 58.100 -0.837 0.000 1.142 93 Y CB -0.138 37.685 38.460 -1.063 0.000 1.222 93 Y HN 0.739 nan 8.280 nan 0.000 0.575 94 Q N 1.603 121.195 119.800 -0.345 0.000 2.172 94 Q HA 0.170 4.245 4.340 -0.443 0.000 0.200 94 Q C -0.325 175.646 176.000 -0.049 0.000 0.964 94 Q CA 1.421 57.092 55.803 -0.220 0.000 0.855 94 Q CB 0.332 29.028 28.738 -0.071 0.000 0.918 94 Q HN 0.328 nan 8.270 nan 0.000 0.444 95 S N -0.753 114.991 115.700 0.074 0.000 2.541 95 S HA 0.473 4.678 4.470 -0.443 0.000 0.271 95 S C -1.222 173.525 174.600 0.246 0.000 1.133 95 S CA -0.877 57.405 58.200 0.137 0.000 0.876 95 S CB 1.385 64.621 63.200 0.060 0.000 1.105 95 S HN 0.287 nan 8.310 nan 0.000 0.470 96 L N 3.412 124.708 121.223 0.123 0.000 2.371 96 L HA 0.420 4.494 4.340 -0.443 0.000 0.272 96 L C -1.792 175.069 176.870 -0.016 0.000 1.124 96 L CA -1.467 53.343 54.840 -0.050 0.000 0.816 96 L CB 0.161 42.124 42.059 -0.161 0.000 1.129 96 L HN 0.423 nan 8.230 nan 0.000 0.448 97 P HA 0.148 nan 4.420 nan 0.000 0.279 97 P C -1.252 176.097 177.300 0.081 0.000 1.239 97 P CA -0.467 62.591 63.100 -0.071 0.000 0.789 97 P CB 0.460 32.138 31.700 -0.037 0.000 0.933 98 Y N 0.854 121.157 120.300 0.005 0.000 2.526 98 Y HA 0.252 4.525 4.550 -0.462 0.000 0.330 98 Y C 1.533 177.423 175.900 -0.017 0.000 1.156 98 Y CA -0.389 57.700 58.100 -0.018 0.000 1.419 98 Y CB -0.350 38.101 38.460 -0.015 0.000 1.250 98 Y HN 0.329 nan 8.280 nan 0.000 0.540 99 T N 0.410 115.018 114.554 0.091 0.000 2.908 99 T HA 0.757 4.841 4.350 -0.443 0.000 0.290 99 T C -0.874 173.774 174.700 -0.087 0.000 1.034 99 T CA -0.866 61.276 62.100 0.070 0.000 1.010 99 T CB 1.373 70.276 68.868 0.059 0.000 1.068 99 T HN 0.159 nan 8.240 nan 0.000 0.481 100 F N 0.570 120.498 119.950 -0.036 0.000 2.458 100 F HA 0.668 4.904 4.527 -0.485 0.000 0.330 100 F C 1.319 177.117 175.800 -0.003 0.000 1.082 100 F CA -0.468 57.501 58.000 -0.051 0.000 0.995 100 F CB 1.319 40.228 39.000 -0.152 0.000 1.170 100 F HN 0.998 nan 8.300 nan 0.000 0.478 101 G N 0.791 109.710 108.800 0.198 0.000 2.667 101 G HA2 0.179 3.873 3.960 -0.443 0.000 0.250 101 G HA3 0.179 3.873 3.960 -0.443 0.000 0.250 101 G C 0.542 175.620 174.900 0.296 0.000 1.212 101 G CA -0.435 44.779 45.100 0.191 0.000 0.874 101 G HN 0.688 nan 8.290 nan 0.000 0.561 102 Q N -0.053 119.879 119.800 0.221 0.000 2.435 102 Q HA 0.226 4.301 4.340 -0.443 0.000 0.207 102 Q C 0.819 176.981 176.000 0.269 0.000 0.956 102 Q CA 1.021 56.955 55.803 0.219 0.000 0.917 102 Q CB -0.229 28.587 28.738 0.131 0.000 0.997 102 Q HN 1.823 nan 8.270 nan 0.000 0.497 103 G N 0.130 109.064 108.800 0.223 0.000 2.712 103 G HA2 -0.125 3.569 3.960 -0.443 0.000 0.686 103 G HA3 -0.125 3.569 3.960 -0.443 0.000 0.686 103 G C -0.986 173.894 174.900 -0.035 0.000 1.181 103 G CA -0.296 44.759 45.100 -0.075 0.000 0.762 103 G HN 0.159 nan 8.290 nan 0.000 0.641 104 T N 2.341 116.852 114.554 -0.071 0.000 2.815 104 T HA 0.543 4.628 4.350 -0.443 0.000 0.289 104 T C 0.099 174.810 174.700 0.018 0.000 1.000 104 T CA -0.626 61.483 62.100 0.016 0.000 0.958 104 T CB 1.172 70.082 68.868 0.070 0.000 0.944 104 T HN 0.639 nan 8.240 nan 0.000 0.442 105 K N 2.904 123.314 120.400 0.017 0.000 2.258 105 K HA 0.496 4.550 4.320 -0.443 0.000 0.284 105 K C -0.549 176.093 176.600 0.070 0.000 1.051 105 K CA -0.296 56.011 56.287 0.033 0.000 0.923 105 K CB 1.023 33.532 32.500 0.016 0.000 1.046 105 K HN 0.441 nan 8.250 nan 0.000 0.474 106 L N 2.989 124.283 121.223 0.119 0.000 2.296 106 L HA 0.367 4.441 4.340 -0.443 0.000 0.286 106 L C -0.706 176.221 176.870 0.095 0.000 1.023 106 L CA -0.635 54.277 54.840 0.119 0.000 0.812 106 L CB 1.590 43.769 42.059 0.200 0.000 1.223 106 L HN 0.631 nan 8.230 nan 0.000 0.421 107 Q N 3.271 123.110 119.800 0.064 0.000 2.501 107 Q HA 0.551 4.626 4.340 -0.443 0.000 0.288 107 Q C -1.608 174.418 176.000 0.044 0.000 1.051 107 Q CA -0.533 55.302 55.803 0.053 0.000 0.788 107 Q CB 2.280 31.041 28.738 0.040 0.000 1.469 107 Q HN 0.435 nan 8.270 nan 0.000 0.416 108 I N 1.191 121.785 120.570 0.040 0.000 2.392 108 I HA 0.415 4.319 4.170 -0.443 0.000 0.295 108 I C 0.355 176.487 176.117 0.024 0.000 0.985 108 I CA -0.002 61.318 61.300 0.032 0.000 1.221 108 I CB 1.733 39.753 38.000 0.034 0.000 1.366 108 I HN 0.650 nan 8.210 nan 0.000 0.467 109 T N 0.000 114.565 114.554 0.019 0.000 3.816 109 T HA 0.000 4.084 4.350 -0.443 0.000 0.228 109 T CA 0.000 62.109 62.100 0.015 0.000 1.349 109 T CB 0.000 68.875 68.868 0.012 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658