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 3ge8_1_H DATA FIRST_RESID 3 DATA SEQUENCE TLADQALHNN NVGPIIRAGD LVEPVIETAE IDNPGKEITV EDRRAYVRIA DATA SEQUENCE AEGELILTRK TLEEQLGRPF NMQELEINLA SFAGQIQADE DQIRFYFDKT DATA SEQUENCE M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 -0.000 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 3 T CB 0.000 68.861 68.868 -0.013 0.000 0.612 4 L N 2.589 123.815 121.223 0.005 0.000 2.046 4 L HA 0.414 4.753 4.340 -0.002 0.000 0.208 4 L C 2.489 179.372 176.870 0.022 0.000 1.077 4 L CA 2.738 57.585 54.840 0.012 0.000 0.747 4 L CB -0.646 41.419 42.059 0.010 0.000 0.896 4 L HN 0.387 nan 8.230 nan 0.000 0.432 5 A N -1.388 121.446 122.820 0.023 0.000 2.014 5 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 5 A C 1.956 179.577 177.584 0.061 0.000 1.163 5 A CA 1.488 53.545 52.037 0.033 0.000 0.652 5 A CB -0.548 18.467 19.000 0.026 0.000 0.808 5 A HN 0.503 nan 8.150 nan 0.000 0.449 6 D N -0.428 120.009 120.400 0.061 0.000 2.162 6 D HA -0.084 4.555 4.640 -0.002 0.000 0.203 6 D C 2.163 178.555 176.300 0.153 0.000 0.967 6 D CA 1.027 55.094 54.000 0.111 0.000 0.840 6 D CB -0.198 40.593 40.800 -0.017 0.000 0.972 6 D HN 0.566 nan 8.370 nan 0.000 0.482 7 Q N 0.315 120.154 119.800 0.064 0.000 2.172 7 Q HA 0.029 4.368 4.340 -0.002 0.000 0.200 7 Q C 2.156 178.203 176.000 0.079 0.000 0.964 7 Q CA 0.930 56.771 55.803 0.064 0.000 0.855 7 Q CB 0.045 28.798 28.738 0.026 0.000 0.918 7 Q HN 0.144 nan 8.270 nan 0.000 0.444 8 A N 1.145 124.003 122.820 0.063 0.000 1.933 8 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 8 A C 2.046 179.658 177.584 0.047 0.000 1.175 8 A CA 1.131 53.197 52.037 0.049 0.000 0.628 8 A CB -0.439 18.582 19.000 0.034 0.000 0.814 8 A HN 0.332 nan 8.150 nan 0.000 0.444 9 L N -1.120 120.139 121.223 0.060 0.000 2.131 9 L HA 0.074 4.413 4.340 -0.002 0.000 0.206 9 L C 0.641 177.454 176.870 -0.094 0.000 1.087 9 L CA 1.317 56.146 54.840 -0.018 0.000 0.767 9 L CB -0.515 41.526 42.059 -0.030 0.000 0.917 9 L HN 0.433 nan 8.230 nan 0.000 0.441 10 H N 0.862 119.915 119.070 -0.028 0.000 2.855 10 H HA 0.295 4.850 4.556 -0.002 0.000 0.238 10 H C -0.528 174.789 175.328 -0.018 0.000 1.847 10 H CA -0.043 55.984 56.048 -0.034 0.000 1.368 10 H CB -0.759 28.989 29.762 -0.024 0.000 1.758 10 H HN 0.543 nan 8.280 nan 0.000 0.546 11 N N -0.583 118.127 118.700 0.018 0.000 2.312 11 N HA 0.250 4.989 4.740 -0.002 0.000 0.296 11 N C -0.486 175.058 175.510 0.058 0.000 1.193 11 N CA -0.971 52.114 53.050 0.058 0.000 0.773 11 N CB 1.370 39.903 38.487 0.076 0.000 1.435 11 N HN -0.009 nan 8.380 nan 0.000 0.484 12 N N 0.240 119.029 118.700 0.147 0.000 2.480 12 N HA 0.158 4.897 4.740 -0.002 0.000 0.281 12 N C -1.169 174.577 175.510 0.393 0.000 1.381 12 N CA -0.256 52.979 53.050 0.308 0.000 0.903 12 N CB -0.209 38.418 38.487 0.232 0.000 1.274 12 N HN 0.602 nan 8.380 nan 0.000 0.505 13 N N 0.673 119.564 118.700 0.320 0.000 2.488 13 N HA 0.302 5.041 4.740 -0.002 0.000 0.274 13 N C -0.132 175.408 175.510 0.050 0.000 1.111 13 N CA -0.359 52.782 53.050 0.152 0.000 0.974 13 N CB 1.580 40.126 38.487 0.097 0.000 1.089 13 N HN -0.020 nan 8.380 nan 0.000 0.465 14 V N -0.846 119.015 119.914 -0.088 0.000 3.040 14 V HA 1.051 5.170 4.120 -0.002 0.000 0.312 14 V C 0.352 176.350 176.094 -0.160 0.000 1.115 14 V CA -0.586 61.582 62.300 -0.220 0.000 0.998 14 V CB 1.344 32.970 31.823 -0.329 0.000 1.042 14 V HN 0.847 nan 8.190 nan 0.000 0.433 15 G N 1.857 110.474 108.800 -0.305 0.000 2.369 15 G HA2 0.362 4.321 3.960 -0.002 0.000 0.307 15 G HA3 0.362 4.321 3.960 -0.002 0.000 0.307 15 G C -3.616 170.755 174.900 -0.881 0.000 1.327 15 G CA -0.200 44.505 45.100 -0.659 0.000 0.963 15 G HN 0.831 nan 8.290 nan 0.000 0.590 16 P HA 0.605 nan 4.420 nan 0.000 0.282 16 P C -0.761 176.421 177.300 -0.196 0.000 1.249 16 P CA -0.416 62.353 63.100 -0.552 0.000 0.806 16 P CB 1.384 32.881 31.700 -0.339 0.000 0.984 17 I N 3.598 124.120 120.570 -0.080 0.000 2.330 17 I HA 0.221 4.390 4.170 -0.002 0.000 0.286 17 I C 0.219 176.348 176.117 0.020 0.000 1.025 17 I CA -0.313 60.968 61.300 -0.033 0.000 1.197 17 I CB 0.294 38.219 38.000 -0.125 0.000 1.358 17 I HN 0.121 nan 8.210 nan 0.000 0.467 18 I N 6.365 126.970 120.570 0.060 0.000 2.359 18 I HA 0.357 4.526 4.170 -0.002 0.000 0.294 18 I C 0.679 176.861 176.117 0.109 0.000 0.987 18 I CA -0.644 60.699 61.300 0.073 0.000 1.225 18 I CB 1.119 39.151 38.000 0.052 0.000 1.366 18 I HN 0.623 nan 8.210 nan 0.000 0.466 19 R N 4.796 125.354 120.500 0.096 0.000 2.531 19 R HA 0.647 4.986 4.340 -0.002 0.000 0.273 19 R C 0.004 176.354 176.300 0.083 0.000 1.070 19 R CA -0.649 55.517 56.100 0.111 0.000 1.112 19 R CB 0.528 30.878 30.300 0.085 0.000 1.049 19 R HN 0.606 nan 8.270 nan 0.000 0.508 20 A N 1.470 124.337 122.820 0.078 0.000 2.591 20 A HA 0.376 4.695 4.320 -0.002 0.000 0.244 20 A C 0.733 178.340 177.584 0.038 0.000 1.031 20 A CA 1.041 53.105 52.037 0.045 0.000 0.767 20 A CB -0.797 18.224 19.000 0.035 0.000 0.942 20 A HN 1.099 nan 8.150 nan 0.000 0.514 21 G N 1.424 110.241 108.800 0.028 0.000 2.351 21 G HA2 0.347 4.306 3.960 -0.002 0.000 0.279 21 G HA3 0.347 4.306 3.960 -0.002 0.000 0.279 21 G C -0.192 174.719 174.900 0.018 0.000 1.297 21 G CA 0.259 45.375 45.100 0.026 0.000 0.886 21 G HN 0.846 nan 8.290 nan 0.000 0.493 22 D N -0.113 120.298 120.400 0.019 0.000 2.349 22 D HA 0.060 4.699 4.640 -0.002 0.000 0.224 22 D C 1.785 178.081 176.300 -0.007 0.000 1.029 22 D CA 0.065 54.069 54.000 0.007 0.000 0.879 22 D CB 0.352 41.158 40.800 0.010 0.000 0.906 22 D HN 0.168 nan 8.370 nan 0.000 0.528 23 L N 0.533 121.757 121.223 0.001 0.000 2.567 23 L HA 0.110 4.449 4.340 -0.002 0.000 0.225 23 L C 2.099 178.957 176.870 -0.019 0.000 1.119 23 L CA 0.236 55.064 54.840 -0.021 0.000 0.871 23 L CB 0.082 42.145 42.059 0.005 0.000 1.036 23 L HN -0.032 nan 8.230 nan 0.000 0.459 24 V N 0.048 119.960 119.914 -0.004 0.000 2.223 24 V HA -0.241 3.878 4.120 -0.002 0.000 0.244 24 V C 2.524 178.610 176.094 -0.015 0.000 1.045 24 V CA 1.599 63.898 62.300 -0.001 0.000 1.000 24 V CB -0.283 31.543 31.823 0.005 0.000 0.635 24 V HN 0.368 nan 8.190 nan 0.000 0.445 25 E N -0.365 119.823 120.200 -0.019 0.000 2.077 25 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 25 E C 0.214 176.793 176.600 -0.035 0.000 0.989 25 E CA 1.549 57.934 56.400 -0.024 0.000 0.800 25 E CB -1.760 27.927 29.700 -0.021 0.000 0.746 25 E HN 0.514 nan 8.360 nan 0.000 0.452 26 P HA -0.072 nan 4.420 nan 0.000 0.220 26 P C 1.701 178.957 177.300 -0.074 0.000 1.148 26 P CA 0.746 63.802 63.100 -0.074 0.000 0.803 26 P CB 0.084 31.713 31.700 -0.117 0.000 0.782 27 V N -0.506 119.373 119.914 -0.059 0.000 2.407 27 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 27 V C 2.357 178.438 176.094 -0.022 0.000 1.041 27 V CA 1.320 63.597 62.300 -0.038 0.000 1.040 27 V CB -0.976 30.836 31.823 -0.018 0.000 0.671 27 V HN 0.025 nan 8.190 nan 0.000 0.455 28 I N 0.308 120.865 120.570 -0.021 0.000 2.118 28 I HA -0.327 3.842 4.170 -0.002 0.000 0.241 28 I C 2.572 178.680 176.117 -0.015 0.000 1.070 28 I CA 2.045 63.336 61.300 -0.016 0.000 1.327 28 I CB -0.447 37.544 38.000 -0.014 0.000 1.034 28 I HN 0.411 nan 8.210 nan 0.000 0.405 29 E N -0.024 120.163 120.200 -0.021 0.000 2.110 29 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 29 E C 2.118 178.708 176.600 -0.017 0.000 0.988 29 E CA 1.738 58.126 56.400 -0.019 0.000 0.804 29 E CB -0.211 29.474 29.700 -0.025 0.000 0.745 29 E HN 0.472 nan 8.360 nan 0.000 0.458 30 T N 0.889 115.429 114.554 -0.023 0.000 2.821 30 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 30 T C 2.005 176.707 174.700 0.003 0.000 1.046 30 T CA 1.082 63.172 62.100 -0.016 0.000 1.139 30 T CB -0.177 68.674 68.868 -0.029 0.000 0.871 30 T HN 0.260 nan 8.240 nan 0.000 0.454 31 A N 1.722 124.545 122.820 0.006 0.000 1.877 31 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 31 A C 2.161 179.754 177.584 0.013 0.000 1.186 31 A CA 1.802 53.850 52.037 0.018 0.000 0.620 31 A CB -0.641 18.365 19.000 0.010 0.000 0.822 31 A HN 0.560 nan 8.150 nan 0.000 0.443 32 E N -0.324 119.879 120.200 0.005 0.000 2.070 32 E HA -0.212 4.138 4.350 -0.002 0.000 0.197 32 E C 1.879 178.483 176.600 0.006 0.000 1.004 32 E CA 1.639 58.042 56.400 0.005 0.000 0.805 32 E CB -0.334 29.366 29.700 0.000 0.000 0.744 32 E HN 0.717 nan 8.360 nan 0.000 0.451 33 I N 0.965 121.537 120.570 0.004 0.000 2.286 33 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 33 I C 1.418 177.540 176.117 0.007 0.000 1.104 33 I CA 0.886 62.188 61.300 0.003 0.000 1.397 33 I CB -0.036 37.963 38.000 -0.001 0.000 1.072 33 I HN -0.017 nan 8.210 nan 0.000 0.417 34 D N 0.617 121.024 120.400 0.011 0.000 2.355 34 D HA 0.012 4.651 4.640 -0.002 0.000 0.218 34 D C 0.256 176.568 176.300 0.019 0.000 1.004 34 D CA 0.604 54.613 54.000 0.015 0.000 0.880 34 D CB -0.061 40.751 40.800 0.020 0.000 0.911 34 D HN 0.304 nan 8.370 nan 0.000 0.528 35 N N 1.606 120.318 118.700 0.020 0.000 2.757 35 N HA 0.155 4.894 4.740 -0.002 0.000 0.296 35 N C -2.699 172.822 175.510 0.018 0.000 1.874 35 N CA -0.904 52.159 53.050 0.023 0.000 0.885 35 N CB 1.821 40.327 38.487 0.031 0.000 1.242 35 N HN 0.075 nan 8.380 nan 0.000 0.488 36 P HA 0.091 nan 4.420 nan 0.000 0.271 36 P C 0.940 178.248 177.300 0.013 0.000 1.216 36 P CA 0.689 63.796 63.100 0.011 0.000 0.776 36 P CB 0.673 32.379 31.700 0.009 0.000 0.881 37 G N 1.114 109.922 108.800 0.013 0.000 2.221 37 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.265 37 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.265 37 G C -0.076 174.836 174.900 0.019 0.000 1.041 37 G CA 0.050 45.159 45.100 0.015 0.000 0.807 37 G HN 0.606 nan 8.290 nan 0.000 0.502 38 K N 0.024 120.436 120.400 0.020 0.000 2.422 38 K HA 0.351 4.670 4.320 -0.002 0.000 0.251 38 K C -0.152 176.460 176.600 0.020 0.000 0.933 38 K CA -0.802 55.499 56.287 0.023 0.000 0.798 38 K CB 1.977 34.494 32.500 0.028 0.000 1.238 38 K HN 0.353 nan 8.250 nan 0.000 0.428 39 E N 2.362 122.574 120.200 0.020 0.000 2.257 39 E HA 0.136 4.485 4.350 -0.002 0.000 0.278 39 E C -0.192 176.417 176.600 0.016 0.000 1.049 39 E CA -0.290 56.120 56.400 0.017 0.000 0.876 39 E CB 0.623 30.334 29.700 0.017 0.000 1.035 39 E HN 0.197 nan 8.360 nan 0.000 0.419 40 I N 3.956 124.533 120.570 0.011 0.000 2.304 40 I HA 0.063 4.232 4.170 -0.002 0.000 0.291 40 I C 0.901 177.021 176.117 0.005 0.000 1.018 40 I CA -0.323 60.981 61.300 0.007 0.000 1.260 40 I CB 0.348 38.350 38.000 0.004 0.000 1.390 40 I HN 0.444 nan 8.210 nan 0.000 0.475 41 T N 3.875 118.432 114.554 0.006 0.000 2.918 41 T HA 0.731 5.080 4.350 -0.002 0.000 0.283 41 T C -0.177 174.523 174.700 0.001 0.000 1.001 41 T CA -0.639 61.465 62.100 0.005 0.000 1.041 41 T CB 2.038 70.913 68.868 0.011 0.000 1.028 41 T HN 0.237 nan 8.240 nan 0.000 0.511 42 V N 1.870 121.784 119.914 0.000 0.000 2.612 42 V HA 0.443 4.562 4.120 -0.002 0.000 0.301 42 V C -0.671 175.421 176.094 -0.003 0.000 1.059 42 V CA -0.800 61.499 62.300 -0.002 0.000 0.886 42 V CB 1.725 33.544 31.823 -0.007 0.000 1.007 42 V HN 1.021 nan 8.190 nan 0.000 0.426 43 E N 2.767 122.969 120.200 0.003 0.000 2.155 43 E HA 0.375 4.724 4.350 -0.002 0.000 0.264 43 E C -1.257 175.314 176.600 -0.048 0.000 0.886 43 E CA -0.564 55.829 56.400 -0.011 0.000 0.752 43 E CB 1.919 31.626 29.700 0.012 0.000 1.133 43 E HN 0.630 nan 8.360 nan 0.000 0.414 44 D N 2.684 123.034 120.400 -0.083 0.000 2.280 44 D HA 0.163 4.802 4.640 -0.002 0.000 0.236 44 D C -0.118 176.048 176.300 -0.223 0.000 1.082 44 D CA -0.423 53.499 54.000 -0.130 0.000 0.834 44 D CB 0.713 41.462 40.800 -0.085 0.000 1.100 44 D HN 0.295 nan 8.370 nan 0.000 0.486 45 R N 3.533 123.786 120.500 -0.412 0.000 2.652 45 R HA 0.182 4.521 4.340 -0.002 0.000 0.372 45 R C 1.155 177.238 176.300 -0.363 0.000 1.104 45 R CA -0.375 55.425 56.100 -0.500 0.000 1.072 45 R CB 0.252 29.932 30.300 -1.032 0.000 1.367 45 R HN 0.670 nan 8.270 nan 0.000 0.577 46 R N -0.002 120.364 120.500 -0.224 0.000 1.196 46 R HA -0.355 3.984 4.340 -0.002 0.000 0.018 46 R C 1.341 177.585 176.300 -0.093 0.000 0.961 46 R CA 2.146 58.171 56.100 -0.126 0.000 1.985 46 R CB -1.817 28.425 30.300 -0.096 0.000 0.134 46 R HN 0.280 nan 8.270 nan 0.000 0.731 47 A N -0.283 122.479 122.820 -0.097 0.000 2.067 47 A HA 0.139 4.458 4.320 -0.002 0.000 0.219 47 A C 0.572 178.230 177.584 0.124 0.000 1.158 47 A CA 1.630 53.682 52.037 0.024 0.000 0.661 47 A CB -0.241 18.812 19.000 0.089 0.000 0.801 47 A HN 0.675 nan 8.150 nan 0.000 0.452 48 Y N -5.242 115.055 120.300 -0.004 0.000 2.689 48 Y HA 0.628 5.178 4.550 -0.000 0.000 0.333 48 Y C -1.348 174.545 175.900 -0.010 0.000 1.208 48 Y CA -1.948 56.148 58.100 -0.005 0.000 1.055 48 Y CB 0.778 39.234 38.460 -0.006 0.000 1.304 48 Y HN -0.101 nan 8.280 nan 0.000 0.455 49 V N 2.375 122.436 119.914 0.244 0.000 2.638 49 V HA 0.551 4.670 4.120 -0.002 0.000 0.306 49 V C -0.701 175.515 176.094 0.203 0.000 1.052 49 V CA -0.917 61.461 62.300 0.129 0.000 0.885 49 V CB 1.741 33.585 31.823 0.035 0.000 0.999 49 V HN 0.827 nan 8.190 nan 0.000 0.424 50 R N 4.735 125.344 120.500 0.181 0.000 2.198 50 R HA 0.679 5.018 4.340 -0.002 0.000 0.339 50 R C -1.342 174.977 176.300 0.033 0.000 1.020 50 R CA -0.366 55.804 56.100 0.118 0.000 0.864 50 R CB 0.637 31.034 30.300 0.162 0.000 1.105 50 R HN 0.732 nan 8.270 nan 0.000 0.463 51 I N 3.955 124.514 120.570 -0.019 0.000 2.406 51 I HA 0.538 4.707 4.170 -0.002 0.000 0.290 51 I C -0.439 175.631 176.117 -0.077 0.000 0.999 51 I CA -0.553 60.721 61.300 -0.043 0.000 1.124 51 I CB 1.999 39.966 38.000 -0.054 0.000 1.289 51 I HN 0.729 nan 8.210 nan 0.000 0.441 52 A N 4.675 127.468 122.820 -0.045 0.000 2.587 52 A HA 0.986 5.305 4.320 -0.002 0.000 0.293 52 A C -1.343 176.234 177.584 -0.012 0.000 1.087 52 A CA -0.504 51.507 52.037 -0.044 0.000 0.692 52 A CB 1.873 20.860 19.000 -0.022 0.000 1.291 52 A HN 0.791 nan 8.150 nan 0.000 0.407 53 A N 0.020 122.839 122.820 -0.003 0.000 2.485 53 A HA 0.792 5.111 4.320 -0.002 0.000 0.292 53 A C -0.564 177.044 177.584 0.041 0.000 1.147 53 A CA -0.365 51.686 52.037 0.023 0.000 0.750 53 A CB 0.997 20.016 19.000 0.031 0.000 1.331 53 A HN 1.022 nan 8.150 nan 0.000 0.419 54 E N -0.047 120.188 120.200 0.057 0.000 2.223 54 E HA 0.444 4.793 4.350 -0.002 0.000 0.282 54 E C 1.111 177.771 176.600 0.100 0.000 1.046 54 E CA 0.897 57.348 56.400 0.086 0.000 0.857 54 E CB 0.223 29.971 29.700 0.079 0.000 1.055 54 E HN 1.741 nan 8.360 nan 0.000 0.409 55 G N 4.287 113.173 108.800 0.143 0.000 2.708 55 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.229 55 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.229 55 G C 0.254 175.235 174.900 0.134 0.000 1.236 55 G CA 0.530 45.733 45.100 0.171 0.000 0.749 55 G HN 0.629 nan 8.290 nan 0.000 0.515 56 E N -0.582 119.679 120.200 0.102 0.000 2.335 56 E HA 0.665 5.014 4.350 -0.002 0.000 0.280 56 E C -1.729 174.930 176.600 0.097 0.000 0.918 56 E CA -0.740 55.727 56.400 0.112 0.000 0.765 56 E CB 1.713 31.471 29.700 0.096 0.000 1.218 56 E HN 0.510 nan 8.360 nan 0.000 0.425 57 L N 6.164 127.471 121.223 0.140 0.000 2.482 57 L HA 0.536 4.875 4.340 -0.002 0.000 0.269 57 L C -1.507 175.488 176.870 0.207 0.000 0.967 57 L CA -0.624 54.306 54.840 0.152 0.000 0.851 57 L CB 1.088 43.227 42.059 0.132 0.000 1.242 57 L HN 0.544 nan 8.230 nan 0.000 0.404 58 I N 5.806 126.449 120.570 0.122 0.000 2.412 58 I HA 0.390 4.559 4.170 -0.002 0.000 0.296 58 I C -0.681 175.491 176.117 0.091 0.000 0.987 58 I CA -0.643 60.706 61.300 0.082 0.000 1.180 58 I CB 1.823 39.842 38.000 0.032 0.000 1.340 58 I HN 0.538 nan 8.210 nan 0.000 0.455 59 L N 5.540 126.814 121.223 0.085 0.000 2.342 59 L HA 0.375 4.714 4.340 -0.002 0.000 0.276 59 L C 0.373 177.270 176.870 0.045 0.000 0.997 59 L CA -0.531 54.356 54.840 0.078 0.000 0.838 59 L CB 1.854 43.990 42.059 0.129 0.000 1.224 59 L HN 0.639 nan 8.230 nan 0.000 0.416 60 T N -1.739 112.836 114.554 0.035 0.000 2.922 60 T HA 0.311 4.660 4.350 -0.002 0.000 0.285 60 T C 0.987 175.725 174.700 0.064 0.000 1.005 60 T CA -0.684 61.436 62.100 0.034 0.000 1.061 60 T CB 2.154 71.034 68.868 0.021 0.000 1.007 60 T HN 0.623 nan 8.240 nan 0.000 0.502 61 R N 0.845 121.399 120.500 0.090 0.000 2.081 61 R HA -0.098 4.242 4.340 -0.002 0.000 0.235 61 R C 2.326 178.703 176.300 0.129 0.000 1.131 61 R CA 1.664 57.863 56.100 0.165 0.000 0.960 61 R CB -0.320 30.060 30.300 0.133 0.000 0.856 61 R HN 0.852 nan 8.270 nan 0.000 0.436 62 K N -0.480 119.963 120.400 0.072 0.000 2.009 62 K HA -0.130 4.189 4.320 -0.002 0.000 0.210 62 K C 1.823 178.439 176.600 0.027 0.000 1.049 62 K CA 2.177 58.494 56.287 0.049 0.000 0.929 62 K CB -0.137 32.381 32.500 0.030 0.000 0.714 62 K HN 0.127 nan 8.250 nan 0.000 0.440 63 T N 1.748 116.311 114.554 0.015 0.000 2.746 63 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 63 T C 1.637 176.316 174.700 -0.035 0.000 1.039 63 T CA 1.143 63.240 62.100 -0.005 0.000 1.142 63 T CB -0.202 68.663 68.868 -0.003 0.000 0.866 63 T HN 0.122 nan 8.240 nan 0.000 0.444 64 L N 1.564 122.756 121.223 -0.052 0.000 2.042 64 L HA -0.041 4.298 4.340 -0.002 0.000 0.210 64 L C 2.439 179.172 176.870 -0.228 0.000 1.076 64 L CA 1.881 56.616 54.840 -0.174 0.000 0.749 64 L CB -0.796 41.123 42.059 -0.234 0.000 0.893 64 L HN 0.326 nan 8.230 nan 0.000 0.432 65 E N -0.893 119.254 120.200 -0.089 0.000 2.110 65 E HA -0.302 4.047 4.350 -0.002 0.000 0.193 65 E C 2.026 178.609 176.600 -0.029 0.000 0.988 65 E CA 1.263 57.653 56.400 -0.017 0.000 0.804 65 E CB -0.015 29.758 29.700 0.122 0.000 0.745 65 E HN 0.593 nan 8.360 nan 0.000 0.458 66 E N 0.187 120.372 120.200 -0.024 0.000 2.072 66 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 66 E C 2.030 178.608 176.600 -0.037 0.000 0.985 66 E CA 1.445 57.833 56.400 -0.020 0.000 0.801 66 E CB 0.024 29.717 29.700 -0.012 0.000 0.750 66 E HN 0.211 nan 8.360 nan 0.000 0.452 67 Q N -0.303 119.461 119.800 -0.060 0.000 2.245 67 Q HA -0.017 4.322 4.340 -0.002 0.000 0.201 67 Q C 2.129 178.083 176.000 -0.077 0.000 0.955 67 Q CA 0.564 56.330 55.803 -0.062 0.000 0.870 67 Q CB -0.281 28.417 28.738 -0.067 0.000 0.945 67 Q HN 0.311 nan 8.270 nan 0.000 0.461 68 L N -0.023 121.131 121.223 -0.116 0.000 2.093 68 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 68 L C 1.153 177.991 176.870 -0.053 0.000 1.085 68 L CA 2.349 57.119 54.840 -0.116 0.000 0.755 68 L CB -0.481 41.454 42.059 -0.208 0.000 0.904 68 L HN 0.437 nan 8.230 nan 0.000 0.435 69 G N -0.585 108.195 108.800 -0.034 0.000 2.144 69 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 69 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 69 G C 0.324 175.230 174.900 0.010 0.000 0.988 69 G CA 0.210 45.304 45.100 -0.009 0.000 0.659 69 G HN 0.690 nan 8.290 nan 0.000 0.522 70 R N -1.402 119.114 120.500 0.026 0.000 2.692 70 R HA 0.621 4.960 4.340 -0.002 0.000 0.269 70 R C -3.384 172.972 176.300 0.094 0.000 1.030 70 R CA -1.758 54.373 56.100 0.053 0.000 0.882 70 R CB 0.571 30.905 30.300 0.055 0.000 1.250 70 R HN 0.001 nan 8.270 nan 0.000 0.465 71 P HA 0.094 nan 4.420 nan 0.000 0.266 71 P C -1.484 175.928 177.300 0.187 0.000 1.195 71 P CA 0.191 63.357 63.100 0.109 0.000 0.768 71 P CB 0.166 31.902 31.700 0.060 0.000 0.838 72 F N 2.559 122.510 119.950 0.002 0.000 2.630 72 F HA 0.362 4.888 4.527 -0.002 0.000 0.325 72 F C -1.152 174.648 175.800 0.000 0.000 1.184 72 F CA -0.724 57.278 58.000 0.003 0.000 1.011 72 F CB 1.296 40.299 39.000 0.005 0.000 1.268 72 F HN 0.133 nan 8.300 nan 0.000 0.480 73 N N 5.646 123.983 118.700 -0.606 0.000 2.456 73 N HA 0.242 4.981 4.740 -0.002 0.000 0.296 73 N C 0.785 175.821 175.510 -0.790 0.000 1.102 73 N CA -0.573 52.178 53.050 -0.498 0.000 0.924 73 N CB 1.687 39.993 38.487 -0.302 0.000 1.186 73 N HN 0.764 nan 8.380 nan 0.000 0.492 74 M N 1.295 120.680 119.600 -0.359 0.000 2.108 74 M HA -0.164 4.315 4.480 -0.002 0.000 0.261 74 M C 1.859 178.035 176.300 -0.206 0.000 1.066 74 M CA 1.630 56.812 55.300 -0.196 0.000 1.107 74 M CB -0.421 32.147 32.600 -0.054 0.000 1.356 74 M HN 0.585 nan 8.290 nan 0.000 0.406 75 Q N 0.272 119.952 119.800 -0.200 0.000 2.197 75 Q HA -0.216 4.123 4.340 -0.002 0.000 0.207 75 Q C 1.685 177.602 176.000 -0.140 0.000 0.984 75 Q CA 2.022 57.743 55.803 -0.137 0.000 0.869 75 Q CB -0.214 28.454 28.738 -0.116 0.000 0.906 75 Q HN 0.633 nan 8.270 nan 0.000 0.426 76 E N -0.777 119.257 120.200 -0.277 0.000 2.265 76 E HA -0.165 4.184 4.350 -0.002 0.000 0.196 76 E C 1.596 178.200 176.600 0.006 0.000 0.996 76 E CA 0.528 56.814 56.400 -0.189 0.000 0.832 76 E CB -0.129 29.353 29.700 -0.364 0.000 0.756 76 E HN 0.279 nan 8.360 nan 0.000 0.491 77 L N 1.881 123.152 121.223 0.081 0.000 2.189 77 L HA -0.227 4.112 4.340 -0.002 0.000 0.214 77 L C 2.136 179.098 176.870 0.153 0.000 1.097 77 L CA 1.970 56.967 54.840 0.262 0.000 0.764 77 L CB -0.391 41.838 42.059 0.284 0.000 0.900 77 L HN 0.153 nan 8.230 nan 0.000 0.436 78 E N -0.892 119.361 120.200 0.088 0.000 2.409 78 E HA -0.204 4.145 4.350 -0.002 0.000 0.198 78 E C 2.011 178.658 176.600 0.079 0.000 1.024 78 E CA 1.130 57.580 56.400 0.084 0.000 0.861 78 E CB -0.554 29.180 29.700 0.057 0.000 0.788 78 E HN 0.642 nan 8.360 nan 0.000 0.521 79 I N 1.376 121.993 120.570 0.077 0.000 2.454 79 I HA -0.212 3.957 4.170 -0.002 0.000 0.254 79 I C 1.634 177.798 176.117 0.078 0.000 1.156 79 I CA 0.980 62.322 61.300 0.070 0.000 1.433 79 I CB -0.211 37.832 38.000 0.071 0.000 1.082 79 I HN 0.224 nan 8.210 nan 0.000 0.432 80 N N -0.154 118.605 118.700 0.098 0.000 2.168 80 N HA 0.128 4.867 4.740 -0.002 0.000 0.216 80 N C 0.309 175.877 175.510 0.096 0.000 1.259 80 N CA -0.158 52.947 53.050 0.092 0.000 0.902 80 N CB 1.037 39.580 38.487 0.094 0.000 1.079 80 N HN 0.097 nan 8.380 nan 0.000 0.507 81 L N 2.249 123.543 121.223 0.118 0.000 2.462 81 L HA 0.298 4.637 4.340 -0.002 0.000 0.283 81 L C 1.169 178.114 176.870 0.125 0.000 1.166 81 L CA -0.046 54.878 54.840 0.140 0.000 0.964 81 L CB 0.188 42.361 42.059 0.191 0.000 1.294 81 L HN 0.010 nan 8.230 nan 0.000 0.449 82 A N 2.676 125.541 122.820 0.075 0.000 2.021 82 A HA 0.264 4.583 4.320 -0.002 0.000 0.216 82 A C 1.157 178.733 177.584 -0.013 0.000 1.163 82 A CA 1.038 53.088 52.037 0.022 0.000 0.676 82 A CB -0.020 18.969 19.000 -0.019 0.000 0.818 82 A HN 0.656 nan 8.150 nan 0.000 0.453 83 S N -2.611 113.088 115.700 -0.002 0.000 2.703 83 S HA 0.680 5.149 4.470 -0.002 0.000 0.273 83 S C -1.841 172.786 174.600 0.045 0.000 1.178 83 S CA -0.209 57.940 58.200 -0.085 0.000 0.838 83 S CB 0.727 63.795 63.200 -0.221 0.000 1.178 83 S HN 1.163 nan 8.310 nan 0.000 0.494 84 F N -0.421 119.487 119.950 -0.070 0.000 2.688 84 F HA 0.859 5.385 4.527 -0.002 0.000 0.308 84 F C -0.716 175.030 175.800 -0.090 0.000 1.117 84 F CA -0.912 57.017 58.000 -0.118 0.000 0.976 84 F CB 0.823 39.827 39.000 0.005 0.000 1.291 84 F HN 0.700 nan 8.300 nan 0.000 0.439 85 A N 1.929 124.764 122.820 0.025 0.000 2.301 85 A HA 0.911 5.230 4.320 -0.002 0.000 0.312 85 A C 0.490 178.065 177.584 -0.014 0.000 1.182 85 A CA -0.071 51.962 52.037 -0.007 0.000 0.826 85 A CB 0.154 19.133 19.000 -0.034 0.000 1.134 85 A HN 2.658 nan 8.150 nan 0.000 0.501 86 G N 0.919 109.617 108.800 -0.170 0.000 2.592 86 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.684 86 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.684 86 G C -0.593 174.263 174.900 -0.075 0.000 1.291 86 G CA -0.512 44.245 45.100 -0.572 0.000 0.891 86 G HN 0.974 nan 8.290 nan 0.000 0.544 87 Q N -0.993 118.607 119.800 -0.335 0.000 2.312 87 Q HA 0.677 5.016 4.340 -0.002 0.000 0.236 87 Q C 0.148 175.973 176.000 -0.292 0.000 0.965 87 Q CA -0.360 55.257 55.803 -0.310 0.000 0.894 87 Q CB 2.239 30.562 28.738 -0.692 0.000 1.225 87 Q HN 0.642 nan 8.270 nan 0.000 0.478 88 I N 0.731 121.219 120.570 -0.138 0.000 2.646 88 I HA 0.253 4.422 4.170 -0.002 0.000 0.299 88 I C -1.332 174.750 176.117 -0.057 0.000 1.036 88 I CA -0.531 60.604 61.300 -0.274 0.000 1.074 88 I CB 1.790 39.384 38.000 -0.677 0.000 1.258 88 I HN 0.600 nan 8.210 nan 0.000 0.430 89 Q N 6.925 126.665 119.800 -0.099 0.000 2.294 89 Q HA 0.704 5.043 4.340 -0.002 0.000 0.264 89 Q C -2.209 173.678 176.000 -0.187 0.000 0.992 89 Q CA -0.734 55.024 55.803 -0.076 0.000 0.747 89 Q CB 1.931 30.662 28.738 -0.012 0.000 1.262 89 Q HN 0.760 nan 8.270 nan 0.000 0.452 90 A N 3.861 126.583 122.820 -0.164 0.000 2.343 90 A HA 0.735 5.054 4.320 -0.002 0.000 0.316 90 A C -1.291 176.230 177.584 -0.106 0.000 1.104 90 A CA -0.419 51.518 52.037 -0.167 0.000 0.768 90 A CB 1.230 20.120 19.000 -0.183 0.000 1.213 90 A HN 0.950 nan 8.150 nan 0.000 0.456 91 D N -0.022 120.322 120.400 -0.093 0.000 2.837 91 D HA 0.323 4.962 4.640 -0.002 0.000 0.294 91 D C 0.691 176.956 176.300 -0.058 0.000 1.158 91 D CA 0.026 53.985 54.000 -0.068 0.000 1.073 91 D CB 0.134 40.898 40.800 -0.060 0.000 1.419 91 D HN 0.433 nan 8.370 nan 0.000 0.584 92 E N -0.774 119.398 120.200 -0.048 0.000 2.274 92 E HA -0.114 4.235 4.350 -0.002 0.000 0.194 92 E C 0.176 176.758 176.600 -0.029 0.000 0.996 92 E CA 0.904 57.278 56.400 -0.043 0.000 0.840 92 E CB -0.209 29.468 29.700 -0.038 0.000 0.772 92 E HN 0.330 nan 8.360 nan 0.000 0.491 93 D N 0.441 120.826 120.400 -0.025 0.000 2.388 93 D HA 0.046 4.685 4.640 -0.002 0.000 0.208 93 D C 0.544 176.843 176.300 -0.002 0.000 1.035 93 D CA 0.552 54.547 54.000 -0.009 0.000 0.875 93 D CB 0.566 41.357 40.800 -0.015 0.000 0.984 93 D HN 0.420 nan 8.370 nan 0.000 0.508 94 Q N -0.445 119.342 119.800 -0.023 0.000 2.702 94 Q HA 0.451 4.790 4.340 -0.002 0.000 0.289 94 Q C -1.650 174.302 176.000 -0.082 0.000 0.923 94 Q CA -0.830 54.956 55.803 -0.029 0.000 0.787 94 Q CB 1.777 30.493 28.738 -0.036 0.000 1.476 94 Q HN 0.023 nan 8.270 nan 0.000 0.402 95 I N 0.524 121.022 120.570 -0.119 0.000 2.569 95 I HA 0.632 4.801 4.170 -0.002 0.000 0.296 95 I C -1.401 174.500 176.117 -0.360 0.000 1.028 95 I CA -0.938 60.185 61.300 -0.295 0.000 1.082 95 I CB 1.839 39.615 38.000 -0.374 0.000 1.264 95 I HN 0.763 nan 8.210 nan 0.000 0.429 96 R N 6.799 127.027 120.500 -0.453 0.000 2.439 96 R HA 0.480 4.819 4.340 -0.002 0.000 0.310 96 R C -2.114 173.962 176.300 -0.372 0.000 0.955 96 R CA -0.495 55.434 56.100 -0.285 0.000 0.853 96 R CB 1.041 31.259 30.300 -0.137 0.000 1.171 96 R HN 0.508 nan 8.270 nan 0.000 0.449 97 F N 5.573 125.531 119.950 0.015 0.000 2.420 97 F HA 0.448 4.974 4.527 -0.001 0.000 0.342 97 F C -0.298 175.517 175.800 0.025 0.000 1.113 97 F CA -0.528 57.446 58.000 -0.043 0.000 1.059 97 F CB 1.162 40.101 39.000 -0.103 0.000 1.128 97 F HN 0.475 nan 8.300 nan 0.000 0.475 98 Y N 0.471 120.732 120.300 -0.066 0.000 2.624 98 Y HA 0.741 5.290 4.550 -0.001 0.000 0.334 98 Y C -2.336 173.482 175.900 -0.137 0.000 1.155 98 Y CA -2.185 55.861 58.100 -0.091 0.000 1.046 98 Y CB 1.043 39.493 38.460 -0.018 0.000 1.316 98 Y HN 0.330 nan 8.280 nan 0.000 0.457 99 F N 1.966 121.973 119.950 0.095 0.000 2.508 99 F HA 0.405 4.931 4.527 -0.002 0.000 0.325 99 F C 0.723 176.624 175.800 0.168 0.000 1.090 99 F CA -1.078 56.928 58.000 0.011 0.000 0.945 99 F CB 1.803 40.818 39.000 0.024 0.000 1.156 99 F HN 0.660 nan 8.300 nan 0.000 0.463 100 D N 0.972 121.584 120.400 0.353 0.000 2.234 100 D HA -0.026 4.613 4.640 -0.002 0.000 0.205 100 D C 0.284 176.678 176.300 0.157 0.000 0.962 100 D CA 1.195 55.351 54.000 0.259 0.000 0.855 100 D CB 0.315 41.238 40.800 0.205 0.000 0.951 100 D HN 0.429 nan 8.370 nan 0.000 0.500 101 K N -0.023 120.435 120.400 0.097 0.000 2.166 101 K HA 0.438 4.757 4.320 -0.002 0.000 0.245 101 K C -0.473 176.127 176.600 0.000 0.000 0.967 101 K CA -0.459 55.836 56.287 0.014 0.000 0.863 101 K CB 1.977 34.439 32.500 -0.064 0.000 1.107 101 K HN -0.249 nan 8.250 nan 0.000 0.436 102 T N 2.708 117.264 114.554 0.003 0.000 2.758 102 T HA 0.393 4.742 4.350 -0.002 0.000 0.285 102 T C -0.072 174.616 174.700 -0.021 0.000 0.981 102 T CA -0.632 61.476 62.100 0.013 0.000 0.965 102 T CB 0.502 69.396 68.868 0.044 0.000 0.927 102 T HN 0.275 nan 8.240 nan 0.000 0.448 103 M N 0.000 119.572 119.600 -0.046 0.000 2.572 103 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 103 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 103 M CB 0.000 32.491 32.600 -0.182 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411