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_B 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 0.006 0.000 1.109 1 T CA 0.000 62.103 62.100 0.004 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.496 nan 4.420 nan 0.000 0.271 2 P C -0.535 176.773 177.300 0.013 0.000 1.218 2 P CA -0.401 62.705 63.100 0.010 0.000 0.780 2 P CB 0.467 32.173 31.700 0.010 0.000 0.901 3 D N 0.542 120.950 120.400 0.014 0.000 2.368 3 D HA 0.151 3.804 4.640 -1.644 0.000 0.240 3 D C 0.341 176.654 176.300 0.022 0.000 1.169 3 D CA 0.077 54.089 54.000 0.020 0.000 0.906 3 D CB 0.477 41.290 40.800 0.021 0.000 1.187 3 D HN 0.246 nan 8.370 nan 0.000 0.435 4 I N 1.350 121.936 120.570 0.026 0.000 2.352 4 I HA 0.071 3.254 4.170 -1.644 0.000 0.290 4 I C 0.678 176.807 176.117 0.020 0.000 1.036 4 I CA -0.289 61.023 61.300 0.020 0.000 1.336 4 I CB 0.628 38.637 38.000 0.015 0.000 1.407 4 I HN 0.065 nan 8.210 nan 0.000 0.497 5 Q N 6.870 126.682 119.800 0.020 0.000 2.257 5 Q HA 0.411 3.764 4.340 -1.644 0.000 0.255 5 Q C -1.107 174.906 176.000 0.021 0.000 0.920 5 Q CA -0.828 54.990 55.803 0.025 0.000 0.927 5 Q CB 1.177 29.932 28.738 0.027 0.000 1.229 5 Q HN 0.480 nan 8.270 nan 0.000 0.433 6 M N 2.792 122.406 119.600 0.023 0.000 2.205 6 M HA 0.312 3.806 4.480 -1.644 0.000 0.344 6 M C -0.797 175.528 176.300 0.042 0.000 1.085 6 M CA -0.371 54.938 55.300 0.014 0.000 1.001 6 M CB 1.399 33.987 32.600 -0.021 0.000 1.626 6 M HN 0.466 nan 8.290 nan 0.000 0.442 7 T N 3.253 117.836 114.554 0.049 0.000 2.770 7 T HA 0.417 3.781 4.350 -1.644 0.000 0.297 7 T C -0.169 174.580 174.700 0.082 0.000 0.997 7 T CA -0.473 61.664 62.100 0.063 0.000 0.949 7 T CB 1.184 70.085 68.868 0.056 0.000 0.941 7 T HN 0.546 nan 8.240 nan 0.000 0.457 8 Q N 2.108 121.966 119.800 0.096 0.000 2.282 8 Q HA 0.644 3.997 4.340 -1.644 0.000 0.260 8 Q C -0.878 175.190 176.000 0.115 0.000 0.964 8 Q CA -0.514 55.366 55.803 0.127 0.000 0.880 8 Q CB 1.237 30.062 28.738 0.146 0.000 1.286 8 Q HN 0.650 nan 8.270 nan 0.000 0.445 9 S N 3.918 119.694 115.700 0.126 0.000 2.536 9 S HA 0.679 4.162 4.470 -1.644 0.000 0.271 9 S C -2.762 171.892 174.600 0.089 0.000 1.134 9 S CA -1.366 56.889 58.200 0.092 0.000 0.897 9 S CB 1.541 64.786 63.200 0.074 0.000 1.094 9 S HN 0.524 nan 8.310 nan 0.000 0.473 10 P HA 0.278 nan 4.420 nan 0.000 0.279 10 P C 0.529 177.862 177.300 0.056 0.000 1.276 10 P CA -0.406 62.725 63.100 0.052 0.000 0.801 10 P CB 0.773 32.495 31.700 0.036 0.000 1.127 11 S N -1.376 114.352 115.700 0.046 0.000 2.478 11 S HA 0.084 3.567 4.470 -1.644 0.000 0.222 11 S C 0.726 175.346 174.600 0.033 0.000 1.008 11 S CA 0.591 58.817 58.200 0.043 0.000 0.928 11 S CB -0.579 62.646 63.200 0.041 0.000 0.781 11 S HN 0.726 nan 8.310 nan 0.000 0.518 12 S N -0.089 115.630 115.700 0.031 0.000 2.537 12 S HA 0.725 4.208 4.470 -1.644 0.000 0.270 12 S C -1.627 172.989 174.600 0.026 0.000 1.142 12 S CA -0.811 57.405 58.200 0.028 0.000 0.870 12 S CB 1.663 64.877 63.200 0.024 0.000 1.112 12 S HN 0.527 nan 8.310 nan 0.000 0.466 13 L N 1.856 123.095 121.223 0.027 0.000 2.482 13 L HA 0.819 4.172 4.340 -1.644 0.000 0.263 13 L C -0.920 175.964 176.870 0.023 0.000 0.957 13 L CA 0.063 54.916 54.840 0.021 0.000 0.836 13 L CB 2.112 44.181 42.059 0.017 0.000 1.324 13 L HN 0.869 nan 8.230 nan 0.000 0.406 14 S N 3.012 118.722 115.700 0.017 0.000 2.473 14 S HA 0.993 4.476 4.470 -1.644 0.000 0.307 14 S C -0.826 173.782 174.600 0.013 0.000 1.094 14 S CA 0.267 58.477 58.200 0.018 0.000 1.070 14 S CB 1.137 64.347 63.200 0.017 0.000 1.019 14 S HN 1.127 nan 8.310 nan 0.000 0.480 15 A N 3.171 126.001 122.820 0.015 0.000 2.593 15 A HA 0.842 4.176 4.320 -1.644 0.000 0.290 15 A C -0.584 177.008 177.584 0.013 0.000 1.126 15 A CA -0.689 51.353 52.037 0.009 0.000 0.695 15 A CB 1.447 20.448 19.000 0.002 0.000 1.290 15 A HN 0.665 nan 8.150 nan 0.000 0.414 16 S N -0.472 115.233 115.700 0.008 0.000 2.654 16 S HA 0.509 3.992 4.470 -1.644 0.000 0.283 16 S C 0.160 174.766 174.600 0.011 0.000 1.180 16 S CA -0.521 57.685 58.200 0.010 0.000 1.021 16 S CB 1.391 64.594 63.200 0.006 0.000 1.018 16 S HN 0.734 nan 8.310 nan 0.000 0.532 17 V N 2.244 122.167 119.914 0.015 0.000 2.720 17 V HA 0.284 3.417 4.120 -1.644 0.000 0.307 17 V C 1.564 177.662 176.094 0.008 0.000 1.071 17 V CA 1.695 64.004 62.300 0.016 0.000 1.199 17 V CB -0.100 31.733 31.823 0.016 0.000 0.900 17 V HN 1.284 nan 8.190 nan 0.000 0.494 18 G N 3.525 112.329 108.800 0.006 0.000 2.225 18 G HA2 -0.209 2.765 3.960 -1.644 0.000 0.254 18 G HA3 -0.209 2.765 3.960 -1.644 0.000 0.254 18 G C 0.007 174.903 174.900 -0.007 0.000 0.988 18 G CA 0.156 45.256 45.100 -0.002 0.000 0.625 18 G HN 0.695 nan 8.290 nan 0.000 0.527 19 D N 0.144 120.540 120.400 -0.007 0.000 2.368 19 D HA 0.432 4.086 4.640 -1.644 0.000 0.240 19 D C 0.902 177.186 176.300 -0.026 0.000 1.169 19 D CA -0.123 53.868 54.000 -0.015 0.000 0.906 19 D CB 0.532 41.324 40.800 -0.013 0.000 1.187 19 D HN 0.473 nan 8.370 nan 0.000 0.435 20 R N 0.527 121.005 120.500 -0.037 0.000 2.308 20 R HA 0.467 3.820 4.340 -1.644 0.000 0.305 20 R C -1.335 174.924 176.300 -0.069 0.000 1.053 20 R CA -0.456 55.609 56.100 -0.058 0.000 0.957 20 R CB 0.547 30.812 30.300 -0.058 0.000 1.022 20 R HN 0.149 nan 8.270 nan 0.000 0.461 21 V N 3.738 123.590 119.914 -0.103 0.000 2.656 21 V HA 0.421 3.555 4.120 -1.644 0.000 0.307 21 V C -0.507 175.487 176.094 -0.165 0.000 1.051 21 V CA -0.599 61.633 62.300 -0.113 0.000 0.893 21 V CB 2.261 34.016 31.823 -0.113 0.000 0.999 21 V HN 1.018 nan 8.190 nan 0.000 0.426 22 T N 2.862 117.343 114.554 -0.122 0.000 2.876 22 T HA 0.829 4.193 4.350 -1.644 0.000 0.289 22 T C -0.884 173.777 174.700 -0.066 0.000 1.014 22 T CA -0.586 61.436 62.100 -0.130 0.000 0.986 22 T CB 1.736 70.546 68.868 -0.097 0.000 1.021 22 T HN 0.351 nan 8.240 nan 0.000 0.458 23 I N 2.760 123.301 120.570 -0.049 0.000 2.498 23 I HA 0.504 3.687 4.170 -1.644 0.000 0.290 23 I C 0.329 176.537 176.117 0.152 0.000 1.032 23 I CA -0.864 60.465 61.300 0.049 0.000 1.073 23 I CB 2.532 40.559 38.000 0.046 0.000 1.251 23 I HN 0.964 nan 8.210 nan 0.000 0.426 24 T N 1.702 116.384 114.554 0.214 0.000 2.918 24 T HA 0.608 3.971 4.350 -1.644 0.000 0.286 24 T C -0.798 174.107 174.700 0.342 0.000 1.026 24 T CA -0.775 61.491 62.100 0.276 0.000 1.031 24 T CB 1.901 70.864 68.868 0.159 0.000 1.046 24 T HN 0.700 nan 8.240 nan 0.000 0.479 25 c N 2.971 121.784 118.600 0.355 0.000 2.481 25 c HA 0.694 4.277 4.570 -1.644 0.000 0.324 25 c C -0.817 173.387 174.090 0.190 0.000 1.170 25 c CA -0.309 56.152 56.329 0.220 0.000 1.361 25 c CB 0.579 43.132 42.510 0.072 0.000 1.977 25 c HN 1.153 nan 8.230 nan 0.000 0.459 26 Q N 4.231 124.106 119.800 0.125 0.000 2.333 26 Q HA 0.734 4.088 4.340 -1.644 0.000 0.267 26 Q C -0.616 175.431 176.000 0.079 0.000 1.012 26 Q CA -0.316 55.554 55.803 0.113 0.000 0.824 26 Q CB 1.960 30.744 28.738 0.077 0.000 1.290 26 Q HN 0.992 nan 8.270 nan 0.000 0.449 27 A N 1.895 124.768 122.820 0.088 0.000 2.303 27 A HA 0.376 3.709 4.320 -1.644 0.000 0.317 27 A C 0.696 178.303 177.584 0.039 0.000 1.149 27 A CA -0.120 51.947 52.037 0.050 0.000 0.822 27 A CB 0.948 19.981 19.000 0.056 0.000 1.131 27 A HN 0.946 nan 8.150 nan 0.000 0.493 28 S N 0.816 116.532 115.700 0.026 0.000 2.561 28 S HA 0.089 3.572 4.470 -1.644 0.000 0.225 28 S C 0.495 175.106 174.600 0.019 0.000 0.977 28 S CA 0.580 58.794 58.200 0.022 0.000 0.926 28 S CB -0.236 62.976 63.200 0.020 0.000 0.769 28 S HN 0.727 nan 8.310 nan 0.000 0.533 29 Q N 0.301 120.113 119.800 0.020 0.000 2.462 29 Q HA 0.329 3.683 4.340 -1.644 0.000 0.285 29 Q C -1.907 174.106 176.000 0.022 0.000 1.035 29 Q CA -0.973 54.840 55.803 0.017 0.000 0.799 29 Q CB 1.305 30.052 28.738 0.015 0.000 1.452 29 Q HN 0.138 nan 8.270 nan 0.000 0.404 30 D N 1.881 122.290 120.400 0.016 0.000 2.487 30 D HA 0.002 3.656 4.640 -1.644 0.000 0.243 30 D C 0.275 176.587 176.300 0.019 0.000 1.154 30 D CA 0.473 54.483 54.000 0.016 0.000 0.876 30 D CB 0.543 41.344 40.800 0.003 0.000 1.161 30 D HN 0.570 nan 8.370 nan 0.000 0.478 31 I N 1.379 121.963 120.570 0.023 0.000 3.936 31 I HA 0.100 3.284 4.170 -1.644 0.000 0.330 31 I C 0.693 176.753 176.117 -0.095 0.000 1.509 31 I CA -0.575 60.717 61.300 -0.013 0.000 1.126 31 I CB 0.146 38.102 38.000 -0.074 0.000 1.115 31 I HN 0.201 nan 8.210 nan 0.000 0.424 32 I N 2.321 122.835 120.570 -0.093 0.000 4.823 32 I HA -0.430 2.753 4.170 -1.644 0.000 0.040 32 I C 1.420 177.355 176.117 -0.303 0.000 0.632 32 I CA 2.729 63.898 61.300 -0.219 0.000 0.503 32 I CB -1.808 36.026 38.000 -0.277 0.000 0.507 32 I HN 0.802 nan 8.210 nan 0.000 0.153 33 K N -0.628 119.351 120.400 -0.702 0.000 2.637 33 K HA 0.221 3.555 4.320 -1.644 0.000 0.184 33 K C -0.586 175.621 176.600 -0.655 0.000 1.200 33 K CA -0.207 55.792 56.287 -0.479 0.000 1.122 33 K CB 0.064 32.301 32.500 -0.439 0.000 0.926 33 K HN 0.261 nan 8.250 nan 0.000 0.535 34 Y N 2.004 122.016 120.300 -0.480 0.000 2.736 34 Y HA 0.420 3.981 4.550 -1.649 0.000 0.339 34 Y C -0.549 174.765 175.900 -0.976 0.000 1.301 34 Y CA -1.094 56.394 58.100 -1.020 0.000 1.676 34 Y CB 0.340 38.027 38.460 -1.289 0.000 1.725 34 Y HN 0.164 nan 8.280 nan 0.000 0.466 35 L N 2.432 123.351 121.223 -0.505 0.000 2.436 35 L HA 0.592 3.946 4.340 -1.644 0.000 0.268 35 L C -1.265 175.444 176.870 -0.269 0.000 0.974 35 L CA -0.423 54.118 54.840 -0.497 0.000 0.826 35 L CB 1.336 42.804 42.059 -0.985 0.000 1.291 35 L HN 0.226 nan 8.230 nan 0.000 0.406 36 N N 3.117 121.665 118.700 -0.254 0.000 2.384 36 N HA 0.503 4.257 4.740 -1.644 0.000 0.301 36 N C -1.777 173.495 175.510 -0.398 0.000 1.133 36 N CA -0.190 52.724 53.050 -0.227 0.000 0.853 36 N CB 1.602 39.974 38.487 -0.192 0.000 1.241 36 N HN 0.492 nan 8.380 nan 0.000 0.502 37 W N 0.887 122.068 121.300 -0.198 0.000 2.587 37 W HA 0.448 4.125 4.660 -1.639 0.000 0.324 37 W C -0.718 175.638 176.519 -0.272 0.000 1.040 37 W CA -0.507 56.736 57.345 -0.170 0.000 1.222 37 W CB 0.931 30.269 29.460 -0.204 0.000 1.381 37 W HN 0.361 nan 8.180 nan 0.000 0.483 38 Y N 1.240 121.703 120.300 0.272 0.000 2.485 38 Y HA 0.374 4.187 4.550 -1.229 0.000 0.345 38 Y C 0.007 175.988 175.900 0.135 0.000 0.998 38 Y CA -1.290 56.944 58.100 0.223 0.000 1.059 38 Y CB 2.123 40.750 38.460 0.279 0.000 1.234 38 Y HN 0.291 nan 8.280 nan 0.000 0.461 39 Q N 2.536 122.448 119.800 0.186 0.000 2.282 39 Q HA 0.397 3.750 4.340 -1.644 0.000 0.260 39 Q C -1.477 174.491 176.000 -0.054 0.000 0.964 39 Q CA -0.841 54.856 55.803 -0.176 0.000 0.880 39 Q CB 1.714 30.382 28.738 -0.116 0.000 1.286 39 Q HN 0.781 nan 8.270 nan 0.000 0.445 40 Q N 3.523 123.231 119.800 -0.154 0.000 2.303 40 Q HA 0.334 3.688 4.340 -1.644 0.000 0.267 40 Q C -1.472 174.484 176.000 -0.074 0.000 1.011 40 Q CA -0.523 55.264 55.803 -0.027 0.000 0.740 40 Q CB 1.415 30.210 28.738 0.096 0.000 1.250 40 Q HN 0.518 nan 8.270 nan 0.000 0.458 41 K N 3.702 124.080 120.400 -0.037 0.000 2.118 41 K HA 0.439 3.773 4.320 -1.644 0.000 0.264 41 K C -2.337 174.258 176.600 -0.008 0.000 1.000 41 K CA -1.831 54.441 56.287 -0.025 0.000 0.929 41 K CB 0.682 33.181 32.500 -0.003 0.000 1.021 41 K HN 0.444 nan 8.250 nan 0.000 0.463 42 P HA -0.056 nan 4.420 nan 0.000 0.265 42 P C 0.552 177.853 177.300 0.002 0.000 1.193 42 P CA 0.561 63.661 63.100 0.000 0.000 0.765 42 P CB 0.521 32.222 31.700 0.002 0.000 0.823 43 G N 1.743 110.543 108.800 -0.000 0.000 2.184 43 G HA2 -0.237 2.737 3.960 -1.644 0.000 0.264 43 G HA3 -0.237 2.737 3.960 -1.644 0.000 0.264 43 G C 0.151 175.050 174.900 -0.002 0.000 0.975 43 G CA 0.218 45.317 45.100 -0.002 0.000 0.642 43 G HN 0.602 nan 8.290 nan 0.000 0.536 44 K N 0.074 120.474 120.400 0.000 0.000 2.295 44 K HA 0.775 4.108 4.320 -1.644 0.000 0.239 44 K C 0.403 177.003 176.600 -0.000 0.000 0.991 44 K CA -0.213 56.076 56.287 0.003 0.000 0.845 44 K CB 2.006 34.513 32.500 0.011 0.000 1.197 44 K HN 0.461 nan 8.250 nan 0.000 0.441 45 A N 1.981 124.802 122.820 0.003 0.000 2.332 45 A HA 0.405 3.739 4.320 -1.644 0.000 0.258 45 A C -2.219 175.379 177.584 0.023 0.000 1.087 45 A CA -1.055 50.980 52.037 -0.003 0.000 0.802 45 A CB -0.563 18.437 19.000 0.001 0.000 1.042 45 A HN 0.358 nan 8.150 nan 0.000 0.489 46 P HA 0.271 nan 4.420 nan 0.000 0.269 46 P C -0.727 176.683 177.300 0.183 0.000 1.215 46 P CA -0.097 63.059 63.100 0.094 0.000 0.780 46 P CB 0.436 32.127 31.700 -0.015 0.000 0.898 47 K N 2.254 122.812 120.400 0.263 0.000 2.413 47 K HA 0.381 3.715 4.320 -1.644 0.000 0.257 47 K C -0.995 175.774 176.600 0.281 0.000 0.946 47 K CA -0.969 55.462 56.287 0.241 0.000 0.823 47 K CB 0.749 33.345 32.500 0.159 0.000 1.109 47 K HN 0.252 nan 8.250 nan 0.000 0.427 48 L N 6.139 127.474 121.223 0.187 0.000 2.477 48 L HA 0.112 3.466 4.340 -1.644 0.000 0.272 48 L C 0.079 176.966 176.870 0.029 0.000 1.157 48 L CA 0.563 55.359 54.840 -0.073 0.000 0.889 48 L CB 0.364 42.369 42.059 -0.091 0.000 1.158 48 L HN 0.875 nan 8.230 nan 0.000 0.473 49 L N 5.248 126.494 121.223 0.039 0.000 2.349 49 L HA 0.308 3.661 4.340 -1.644 0.000 0.200 49 L C 0.229 177.222 176.870 0.205 0.000 1.064 49 L CA 0.289 55.247 54.840 0.197 0.000 0.821 49 L CB 0.098 42.339 42.059 0.303 0.000 1.027 49 L HN 0.466 nan 8.230 nan 0.000 0.476 50 I N -1.081 119.603 120.570 0.189 0.000 2.533 50 I HA 0.239 3.422 4.170 -1.644 0.000 0.290 50 I C -1.436 174.805 176.117 0.206 0.000 1.056 50 I CA -0.712 60.736 61.300 0.247 0.000 1.057 50 I CB 2.612 40.837 38.000 0.375 0.000 1.240 50 I HN -0.111 nan 8.210 nan 0.000 0.423 51 Y N 5.312 125.658 120.300 0.076 0.000 2.377 51 Y HA 0.298 3.855 4.550 -1.655 0.000 0.339 51 Y C 0.629 176.603 175.900 0.124 0.000 1.011 51 Y CA -0.780 57.349 58.100 0.048 0.000 1.093 51 Y CB 1.262 39.727 38.460 0.008 0.000 1.201 51 Y HN 0.706 nan 8.280 nan 0.000 0.455 52 E N 5.037 124.926 120.200 -0.519 0.000 2.210 52 E HA -0.325 3.039 4.350 -1.644 0.000 0.201 52 E C 0.670 177.211 176.600 -0.099 0.000 1.339 52 E CA 0.720 56.910 56.400 -0.351 0.000 0.699 52 E CB -1.183 28.223 29.700 -0.491 0.000 1.126 52 E HN 1.320 nan 8.360 nan 0.000 0.355 53 A N -0.565 122.245 122.820 -0.016 0.000 2.617 53 A HA -0.409 2.924 4.320 -1.644 0.000 0.236 53 A C 1.409 179.126 177.584 0.221 0.000 0.551 53 A CA 2.780 54.900 52.037 0.139 0.000 1.144 53 A CB -2.144 16.963 19.000 0.178 0.000 1.384 53 A HN 1.436 nan 8.150 nan 0.000 0.694 54 S N -1.658 114.132 115.700 0.150 0.000 2.820 54 S HA 0.266 3.749 4.470 -1.644 0.000 0.265 54 S C -0.186 174.496 174.600 0.137 0.000 1.043 54 S CA 0.266 58.552 58.200 0.144 0.000 1.245 54 S CB -0.129 63.132 63.200 0.102 0.000 1.187 54 S HN 0.601 nan 8.310 nan 0.000 0.673 55 N N 2.641 121.437 118.700 0.159 0.000 2.437 55 N HA 0.323 4.076 4.740 -1.644 0.000 0.243 55 N C -1.041 174.578 175.510 0.182 0.000 1.041 55 N CA -0.330 52.824 53.050 0.172 0.000 0.940 55 N CB 1.535 40.160 38.487 0.231 0.000 1.133 55 N HN 0.292 nan 8.380 nan 0.000 0.506 56 L N 2.681 123.991 121.223 0.146 0.000 2.416 56 L HA 0.052 3.405 4.340 -1.644 0.000 0.272 56 L C 0.476 177.419 176.870 0.122 0.000 1.161 56 L CA 0.314 55.242 54.840 0.147 0.000 0.845 56 L CB 0.475 42.605 42.059 0.118 0.000 1.119 56 L HN 0.346 nan 8.230 nan 0.000 0.464 57 Q N 2.954 122.828 119.800 0.124 0.000 2.249 57 Q HA 0.508 3.861 4.340 -1.644 0.000 0.226 57 Q C -0.254 175.786 176.000 0.067 0.000 0.983 57 Q CA -0.298 55.555 55.803 0.084 0.000 0.930 57 Q CB 1.080 29.864 28.738 0.077 0.000 1.193 57 Q HN 0.819 nan 8.270 nan 0.000 0.508 58 A N -0.277 122.569 122.820 0.043 0.000 2.445 58 A HA 0.447 3.781 4.320 -1.644 0.000 0.242 58 A C 1.095 178.700 177.584 0.036 0.000 1.075 58 A CA 0.771 52.828 52.037 0.032 0.000 0.777 58 A CB -0.430 18.582 19.000 0.020 0.000 1.013 58 A HN 0.968 nan 8.150 nan 0.000 0.493 59 G N 0.086 108.901 108.800 0.024 0.000 2.179 59 G HA2 -0.164 2.809 3.960 -1.644 0.000 0.260 59 G HA3 -0.164 2.809 3.960 -1.644 0.000 0.260 59 G C 0.169 175.080 174.900 0.019 0.000 0.977 59 G CA 0.244 45.356 45.100 0.021 0.000 0.641 59 G HN 1.456 nan 8.290 nan 0.000 0.533 60 V N 2.031 121.962 119.914 0.027 0.000 2.439 60 V HA 0.523 3.657 4.120 -1.644 0.000 0.282 60 V C -1.390 174.645 176.094 -0.098 0.000 1.039 60 V CA -1.579 60.732 62.300 0.018 0.000 0.913 60 V CB 1.471 33.377 31.823 0.139 0.000 0.983 60 V HN 0.149 nan 8.190 nan 0.000 0.460 61 P HA 0.122 nan 4.420 nan 0.000 0.269 61 P C 0.761 177.889 177.300 -0.287 0.000 1.209 61 P CA -0.176 62.728 63.100 -0.327 0.000 0.776 61 P CB 0.561 31.960 31.700 -0.503 0.000 0.876 62 S N 1.837 117.438 115.700 -0.164 0.000 2.603 62 S HA -0.077 3.407 4.470 -1.644 0.000 0.229 62 S C 1.289 175.833 174.600 -0.094 0.000 0.972 62 S CA 0.354 58.499 58.200 -0.091 0.000 0.935 62 S CB -0.545 62.619 63.200 -0.060 0.000 0.769 62 S HN 0.358 nan 8.310 nan 0.000 0.536 63 R N -0.213 120.188 120.500 -0.164 0.000 2.276 63 R HA 0.214 3.567 4.340 -1.644 0.000 0.203 63 R C -0.432 175.902 176.300 0.057 0.000 1.017 63 R CA 0.250 56.299 56.100 -0.086 0.000 1.010 63 R CB -0.063 30.174 30.300 -0.104 0.000 0.900 63 R HN 0.363 nan 8.270 nan 0.000 0.469 64 F N 0.772 120.644 119.950 -0.130 0.000 2.385 64 F HA 0.313 3.856 4.527 -1.641 0.000 0.336 64 F C 0.872 176.541 175.800 -0.218 0.000 1.100 64 F CA -1.612 56.246 58.000 -0.237 0.000 1.116 64 F CB 1.420 40.385 39.000 -0.059 0.000 1.166 64 F HN -0.125 nan 8.300 nan 0.000 0.511 65 S N 0.463 116.055 115.700 -0.181 0.000 2.596 65 S HA 0.908 4.392 4.470 -1.644 0.000 0.270 65 S C -0.811 173.673 174.600 -0.193 0.000 1.155 65 S CA -0.782 57.351 58.200 -0.112 0.000 0.827 65 S CB 1.881 65.028 63.200 -0.088 0.000 1.130 65 S HN 0.929 nan 8.310 nan 0.000 0.467 66 G N 0.197 108.984 108.800 -0.022 0.000 2.571 66 G HA2 0.734 3.708 3.960 -1.644 0.000 0.304 66 G HA3 0.734 3.708 3.960 -1.644 0.000 0.304 66 G C -0.754 174.212 174.900 0.110 0.000 1.314 66 G CA -0.354 44.781 45.100 0.059 0.000 0.975 66 G HN 1.559 nan 8.290 nan 0.000 0.485 67 S N -0.396 115.395 115.700 0.152 0.000 2.685 67 S HA 0.982 4.466 4.470 -1.644 0.000 0.282 67 S C 0.053 174.763 174.600 0.183 0.000 1.159 67 S CA 0.027 58.302 58.200 0.125 0.000 0.833 67 S CB 1.845 65.068 63.200 0.038 0.000 1.151 67 S HN 2.634 nan 8.310 nan 0.000 0.485 68 G N -0.062 108.765 108.800 0.046 0.000 2.371 68 G HA2 0.467 3.441 3.960 -1.644 0.000 0.663 68 G HA3 0.467 3.441 3.960 -1.644 0.000 0.663 68 G C -0.570 174.158 174.900 -0.287 0.000 1.311 68 G CA 0.199 45.182 45.100 -0.194 0.000 0.985 68 G HN 2.461 nan 8.290 nan 0.000 0.566 69 S N -1.706 113.599 115.700 -0.659 0.000 2.627 69 S HA 0.902 4.386 4.470 -1.644 0.000 0.268 69 S C 1.133 175.466 174.600 -0.444 0.000 1.130 69 S CA 0.724 58.686 58.200 -0.396 0.000 0.819 69 S CB 1.075 64.170 63.200 -0.176 0.000 1.100 69 S HN 3.181 nan 8.310 nan 0.000 0.465 70 G N 1.586 110.280 108.800 -0.177 0.000 2.565 70 G HA2 -0.331 2.642 3.960 -1.644 0.000 0.295 70 G HA3 -0.331 2.642 3.960 -1.644 0.000 0.295 70 G C 0.954 175.833 174.900 -0.034 0.000 1.165 70 G CA 1.647 46.683 45.100 -0.106 0.000 0.977 70 G HN 2.337 nan 8.290 nan 0.000 0.546 71 T N -1.881 112.629 114.554 -0.073 0.000 3.022 71 T HA 0.461 3.824 4.350 -1.644 0.000 0.250 71 T C 0.261 174.961 174.700 -0.000 0.000 1.060 71 T CA 1.325 63.444 62.100 0.030 0.000 1.013 71 T CB 0.383 69.258 68.868 0.013 0.000 0.982 71 T HN 0.491 nan 8.240 nan 0.000 0.508 72 D N 0.480 120.705 120.400 -0.292 0.000 2.629 72 D HA 0.582 4.236 4.640 -1.644 0.000 0.250 72 D C -1.524 174.471 176.300 -0.509 0.000 1.126 72 D CA -0.397 53.474 54.000 -0.215 0.000 0.852 72 D CB 1.310 42.033 40.800 -0.127 0.000 1.335 72 D HN 0.267 nan 8.370 nan 0.000 0.518 73 Y N 0.238 120.594 120.300 0.093 0.000 2.512 73 Y HA 0.652 4.223 4.550 -1.633 0.000 0.348 73 Y C -0.018 176.056 175.900 0.289 0.000 0.990 73 Y CA -0.820 57.389 58.100 0.182 0.000 1.033 73 Y CB 2.609 41.184 38.460 0.192 0.000 1.259 73 Y HN 0.114 nan 8.280 nan 0.000 0.461 74 T N 2.937 117.740 114.554 0.414 0.000 2.886 74 T HA 0.413 3.776 4.350 -1.644 0.000 0.292 74 T C -1.839 172.904 174.700 0.072 0.000 1.012 74 T CA -0.627 61.616 62.100 0.238 0.000 0.982 74 T CB 1.036 69.947 68.868 0.072 0.000 1.018 74 T HN 0.385 nan 8.240 nan 0.000 0.451 75 F N 2.580 122.245 119.950 -0.475 0.000 2.444 75 F HA 0.643 4.199 4.527 -1.619 0.000 0.342 75 F C -0.270 175.203 175.800 -0.545 0.000 1.121 75 F CA -0.299 57.156 58.000 -0.907 0.000 0.997 75 F CB 1.359 39.198 39.000 -1.935 0.000 1.130 75 F HN 0.424 nan 8.300 nan 0.000 0.454 76 T N 7.494 121.408 114.554 -1.067 0.000 2.824 76 T HA 0.562 3.925 4.350 -1.644 0.000 0.282 76 T C -0.493 173.708 174.700 -0.832 0.000 0.993 76 T CA -0.438 61.223 62.100 -0.731 0.000 0.967 76 T CB 1.248 69.885 68.868 -0.385 0.000 0.960 76 T HN 0.407 nan 8.240 nan 0.000 0.441 77 I N 2.844 123.079 120.570 -0.560 0.000 2.354 77 I HA 0.204 3.387 4.170 -1.644 0.000 0.286 77 I C 1.507 177.543 176.117 -0.134 0.000 1.007 77 I CA -0.506 60.635 61.300 -0.265 0.000 1.167 77 I CB 1.798 39.688 38.000 -0.184 0.000 1.320 77 I HN 0.780 nan 8.210 nan 0.000 0.458 78 S N 2.805 118.459 115.700 -0.077 0.000 2.428 78 S HA -0.013 3.471 4.470 -1.644 0.000 0.230 78 S C 0.864 175.438 174.600 -0.044 0.000 1.014 78 S CA 0.244 58.402 58.200 -0.070 0.000 0.957 78 S CB 0.140 63.305 63.200 -0.059 0.000 0.784 78 S HN 0.557 nan 8.310 nan 0.000 0.499 79 S N 0.717 116.404 115.700 -0.021 0.000 2.673 79 S HA 0.479 3.963 4.470 -1.644 0.000 0.256 79 S C -0.998 173.611 174.600 0.014 0.000 1.141 79 S CA -0.837 57.356 58.200 -0.011 0.000 1.109 79 S CB 0.613 63.803 63.200 -0.016 0.000 1.101 79 S HN 0.439 nan 8.310 nan 0.000 0.471 80 L N 5.073 126.306 121.223 0.016 0.000 2.499 80 L HA 0.418 3.771 4.340 -1.644 0.000 0.273 80 L C -0.224 176.675 176.870 0.049 0.000 1.195 80 L CA 1.196 56.063 54.840 0.044 0.000 0.882 80 L CB 0.465 42.541 42.059 0.028 0.000 1.133 80 L HN 0.613 nan 8.230 nan 0.000 0.483 81 Q N 5.749 125.595 119.800 0.077 0.000 2.387 81 Q HA 0.412 3.765 4.340 -1.644 0.000 0.273 81 Q C -1.942 174.105 176.000 0.078 0.000 1.089 81 Q CA -1.997 53.843 55.803 0.062 0.000 0.824 81 Q CB 1.269 30.036 28.738 0.048 0.000 1.367 81 Q HN 0.369 nan 8.270 nan 0.000 0.443 82 P HA -0.205 nan 4.420 nan 0.000 0.216 82 P C 0.903 178.250 177.300 0.077 0.000 1.150 82 P CA 1.411 64.548 63.100 0.061 0.000 0.843 82 P CB 0.328 32.053 31.700 0.042 0.000 0.787 83 E N -0.668 119.580 120.200 0.080 0.000 2.472 83 E HA -0.158 3.206 4.350 -1.644 0.000 0.200 83 E C 0.438 177.128 176.600 0.150 0.000 1.046 83 E CA 0.938 57.394 56.400 0.093 0.000 0.871 83 E CB -0.793 28.950 29.700 0.073 0.000 0.806 83 E HN 0.264 nan 8.360 nan 0.000 0.533 84 D N 1.073 121.590 120.400 0.195 0.000 2.349 84 D HA 0.129 3.782 4.640 -1.644 0.000 0.224 84 D C 0.486 176.963 176.300 0.295 0.000 1.029 84 D CA 0.116 54.308 54.000 0.319 0.000 0.879 84 D CB 0.048 41.048 40.800 0.332 0.000 0.906 84 D HN 0.279 nan 8.370 nan 0.000 0.528 85 I N 1.252 121.930 120.570 0.179 0.000 2.517 85 I HA 0.224 3.408 4.170 -1.644 0.000 0.285 85 I C 0.579 176.751 176.117 0.092 0.000 1.106 85 I CA 0.120 61.505 61.300 0.141 0.000 1.402 85 I CB 0.385 38.439 38.000 0.089 0.000 1.399 85 I HN -0.087 nan 8.210 nan 0.000 0.535 86 A N 4.404 127.266 122.820 0.070 0.000 2.438 86 A HA 0.644 3.978 4.320 -1.644 0.000 0.301 86 A C -0.776 176.729 177.584 -0.131 0.000 1.101 86 A CA -0.644 51.333 52.037 -0.100 0.000 0.621 86 A CB 0.993 19.803 19.000 -0.318 0.000 1.350 86 A HN 0.407 nan 8.150 nan 0.000 0.496 87 T N 0.979 115.381 114.554 -0.254 0.000 2.795 87 T HA 0.627 3.990 4.350 -1.644 0.000 0.282 87 T C -1.348 173.049 174.700 -0.506 0.000 0.980 87 T CA 0.360 62.291 62.100 -0.282 0.000 1.012 87 T CB 0.254 68.956 68.868 -0.277 0.000 0.936 87 T HN 0.344 nan 8.240 nan 0.000 0.457 88 Y N 1.646 121.769 120.300 -0.294 0.000 2.409 88 Y HA 0.585 4.151 4.550 -1.639 0.000 0.339 88 Y C -0.555 175.204 175.900 -0.235 0.000 1.033 88 Y CA -0.894 57.079 58.100 -0.212 0.000 1.094 88 Y CB 1.306 39.626 38.460 -0.234 0.000 1.210 88 Y HN 0.573 nan 8.280 nan 0.000 0.456 89 Y N 1.046 121.535 120.300 0.315 0.000 2.512 89 Y HA 0.543 4.240 4.550 -1.421 0.000 0.348 89 Y C -0.157 175.865 175.900 0.203 0.000 0.990 89 Y CA -1.550 56.727 58.100 0.295 0.000 1.033 89 Y CB 1.524 40.198 38.460 0.356 0.000 1.259 89 Y HN 0.765 nan 8.280 nan 0.000 0.461 90 c N 1.520 120.144 118.600 0.040 0.000 2.365 90 c HA 0.832 4.416 4.570 -1.644 0.000 0.349 90 c C -0.633 173.250 174.090 -0.345 0.000 1.191 90 c CA -0.575 55.423 56.329 -0.552 0.000 2.114 90 c CB 1.238 43.048 42.510 -1.166 0.000 2.367 90 c HN 0.906 nan 8.230 nan 0.000 0.530 91 Q N 1.784 121.293 119.800 -0.485 0.000 2.271 91 Q HA 0.454 3.807 4.340 -1.644 0.000 0.268 91 Q C -1.266 174.494 176.000 -0.399 0.000 1.021 91 Q CA -0.097 55.350 55.803 -0.594 0.000 0.802 91 Q CB 2.037 30.256 28.738 -0.865 0.000 1.282 91 Q HN 0.955 nan 8.270 nan 0.000 0.431 92 Q N 2.186 121.790 119.800 -0.327 0.000 2.230 92 Q HA 0.323 3.677 4.340 -1.644 0.000 0.248 92 Q C -0.929 174.938 176.000 -0.222 0.000 0.915 92 Q CA -0.160 55.480 55.803 -0.271 0.000 0.900 92 Q CB 0.611 29.218 28.738 -0.218 0.000 1.229 92 Q HN 0.687 nan 8.270 nan 0.000 0.439 93 Y N -0.149 119.909 120.300 -0.403 0.000 2.696 93 Y HA 0.345 3.906 4.550 -1.649 0.000 0.255 93 Y C 0.867 176.588 175.900 -0.300 0.000 1.103 93 Y CA -0.632 57.040 58.100 -0.714 0.000 1.126 93 Y CB -0.125 37.711 38.460 -1.040 0.000 1.197 93 Y HN 0.736 nan 8.280 nan 0.000 0.574 94 Q N 1.598 121.261 119.800 -0.227 0.000 2.187 94 Q HA 0.177 3.531 4.340 -1.644 0.000 0.199 94 Q C -0.315 175.708 176.000 0.039 0.000 0.957 94 Q CA 1.398 57.143 55.803 -0.097 0.000 0.857 94 Q CB 0.343 29.073 28.738 -0.013 0.000 0.929 94 Q HN 0.334 nan 8.270 nan 0.000 0.453 95 S N -0.742 115.035 115.700 0.128 0.000 2.541 95 S HA 0.473 3.956 4.470 -1.644 0.000 0.271 95 S C -1.201 173.527 174.600 0.214 0.000 1.133 95 S CA -0.876 57.415 58.200 0.151 0.000 0.876 95 S CB 1.383 64.626 63.200 0.072 0.000 1.105 95 S HN 0.291 nan 8.310 nan 0.000 0.470 96 L N 3.371 124.640 121.223 0.077 0.000 2.371 96 L HA 0.423 3.776 4.340 -1.644 0.000 0.272 96 L C -1.780 175.070 176.870 -0.032 0.000 1.124 96 L CA -1.552 53.236 54.840 -0.086 0.000 0.816 96 L CB 0.283 42.230 42.059 -0.187 0.000 1.129 96 L HN 0.431 nan 8.230 nan 0.000 0.448 97 P HA 0.136 nan 4.420 nan 0.000 0.279 97 P C -1.206 176.130 177.300 0.061 0.000 1.239 97 P CA -0.440 62.613 63.100 -0.077 0.000 0.789 97 P CB 0.464 32.143 31.700 -0.035 0.000 0.933 98 Y N 0.941 121.250 120.300 0.016 0.000 2.511 98 Y HA 0.236 3.786 4.550 -1.667 0.000 0.332 98 Y C 1.520 177.420 175.900 -0.000 0.000 1.177 98 Y CA -0.265 57.832 58.100 -0.005 0.000 1.422 98 Y CB -0.294 38.165 38.460 -0.002 0.000 1.271 98 Y HN 0.333 nan 8.280 nan 0.000 0.550 99 T N 0.529 115.148 114.554 0.109 0.000 2.887 99 T HA 0.745 4.108 4.350 -1.644 0.000 0.288 99 T C -0.891 173.773 174.700 -0.059 0.000 1.021 99 T CA -0.873 61.279 62.100 0.088 0.000 1.000 99 T CB 1.348 70.256 68.868 0.067 0.000 1.034 99 T HN 0.162 nan 8.240 nan 0.000 0.467 100 F N 0.656 120.588 119.950 -0.031 0.000 2.458 100 F HA 0.670 4.808 4.527 -0.648 0.000 0.330 100 F C 1.303 177.105 175.800 0.004 0.000 1.082 100 F CA -0.444 57.529 58.000 -0.045 0.000 0.995 100 F CB 1.367 40.281 39.000 -0.143 0.000 1.170 100 F HN 0.993 nan 8.300 nan 0.000 0.478 101 G N 0.820 109.746 108.800 0.210 0.000 2.634 101 G HA2 0.178 3.152 3.960 -1.644 0.000 0.255 101 G HA3 0.178 3.152 3.960 -1.644 0.000 0.255 101 G C 0.563 175.641 174.900 0.296 0.000 1.205 101 G CA -0.436 44.779 45.100 0.193 0.000 0.884 101 G HN 0.683 nan 8.290 nan 0.000 0.549 102 Q N -0.036 119.892 119.800 0.214 0.000 2.436 102 Q HA 0.203 3.557 4.340 -1.644 0.000 0.209 102 Q C 0.826 176.977 176.000 0.252 0.000 0.965 102 Q CA 1.114 57.044 55.803 0.211 0.000 0.910 102 Q CB -0.339 28.474 28.738 0.126 0.000 0.980 102 Q HN 1.840 nan 8.270 nan 0.000 0.491 103 G N 0.015 108.933 108.800 0.196 0.000 2.697 103 G HA2 -0.126 2.848 3.960 -1.644 0.000 0.686 103 G HA3 -0.126 2.848 3.960 -1.644 0.000 0.686 103 G C -0.990 173.873 174.900 -0.061 0.000 1.179 103 G CA -0.284 44.739 45.100 -0.129 0.000 0.765 103 G HN 0.165 nan 8.290 nan 0.000 0.649 104 T N 2.355 116.855 114.554 -0.091 0.000 2.833 104 T HA 0.527 3.890 4.350 -1.644 0.000 0.297 104 T C 0.197 174.900 174.700 0.005 0.000 1.015 104 T CA -0.597 61.507 62.100 0.008 0.000 0.963 104 T CB 1.125 70.037 68.868 0.073 0.000 0.955 104 T HN 0.628 nan 8.240 nan 0.000 0.449 105 K N 2.894 123.296 120.400 0.004 0.000 2.297 105 K HA 0.468 3.801 4.320 -1.644 0.000 0.286 105 K C -0.526 176.110 176.600 0.060 0.000 1.053 105 K CA -0.317 55.982 56.287 0.019 0.000 0.940 105 K CB 1.038 33.542 32.500 0.006 0.000 1.019 105 K HN 0.436 nan 8.250 nan 0.000 0.475 106 L N 3.155 124.439 121.223 0.103 0.000 2.296 106 L HA 0.325 3.679 4.340 -1.644 0.000 0.286 106 L C -0.629 176.292 176.870 0.086 0.000 1.023 106 L CA -0.580 54.327 54.840 0.112 0.000 0.812 106 L CB 1.483 43.663 42.059 0.201 0.000 1.223 106 L HN 0.625 nan 8.230 nan 0.000 0.421 107 Q N 3.490 123.326 119.800 0.061 0.000 2.495 107 Q HA 0.534 3.887 4.340 -1.644 0.000 0.287 107 Q C -1.541 174.485 176.000 0.043 0.000 1.078 107 Q CA -0.557 55.276 55.803 0.050 0.000 0.793 107 Q CB 2.175 30.935 28.738 0.037 0.000 1.459 107 Q HN 0.423 nan 8.270 nan 0.000 0.422 108 I N 1.408 122.002 120.570 0.039 0.000 2.392 108 I HA 0.379 3.563 4.170 -1.644 0.000 0.295 108 I C 0.416 176.547 176.117 0.024 0.000 0.985 108 I CA 0.001 61.321 61.300 0.032 0.000 1.221 108 I CB 1.514 39.535 38.000 0.035 0.000 1.366 108 I HN 0.683 nan 8.210 nan 0.000 0.467 109 T N 0.000 114.566 114.554 0.019 0.000 3.816 109 T HA 0.000 3.363 4.350 -1.644 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