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 2p8i_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTFRDTSAI ASWHAHVYFD ASSRDAAWTL REQIEAHWSG KLQLGRFHER DATA SEQUENCE PVGPHPXWSY QLAFTQEQFA DLVGWLTLNH GALDIFLHPN TGDALRDHRD DATA SEQUENCE AAVWIGHSHE LVLSALN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.003 3.960 0.072 0.000 0.244 0 G C 0.000 174.907 174.900 0.012 0.000 0.946 0 G CA 0.000 45.116 45.100 0.026 0.000 0.502 3 F N 2.867 122.817 119.950 -0.000 0.000 2.572 3 F HA 0.390 4.966 4.527 0.082 0.000 0.370 3 F C 1.459 177.255 175.800 -0.006 0.000 1.103 3 F CA 0.103 58.103 58.000 -0.000 0.000 1.286 3 F CB 0.551 39.553 39.000 0.003 0.000 1.105 3 F HN 0.243 nan 8.300 nan 0.000 0.583 4 R N 1.511 122.074 120.500 0.106 0.000 2.732 4 R HA 0.334 4.717 4.340 0.072 0.000 0.278 4 R C -1.163 175.178 176.300 0.067 0.000 0.976 4 R CA -1.099 55.034 56.100 0.055 0.000 0.963 4 R CB 1.553 31.847 30.300 -0.009 0.000 1.150 4 R HN 0.567 nan 8.270 nan 0.000 0.478 5 D N -0.535 119.888 120.400 0.039 0.000 2.294 5 D HA 0.040 4.724 4.640 0.072 0.000 0.250 5 D C 0.995 177.296 176.300 0.001 0.000 1.058 5 D CA -0.339 53.678 54.000 0.029 0.000 0.950 5 D CB 1.315 42.128 40.800 0.021 0.000 1.158 5 D HN 0.568 nan 8.370 nan 0.000 0.453 6 T N -1.127 113.428 114.554 0.002 0.000 3.051 6 T HA -0.156 4.237 4.350 0.072 0.000 0.269 6 T C 1.816 176.496 174.700 -0.033 0.000 1.127 6 T CA 0.966 63.055 62.100 -0.019 0.000 1.107 6 T CB -0.561 68.308 68.868 0.002 0.000 0.898 6 T HN 0.351 nan 8.240 nan 0.000 0.517 7 S N 2.011 117.700 115.700 -0.019 0.000 2.440 7 S HA 0.026 4.539 4.470 0.072 0.000 0.238 7 S C 2.303 176.876 174.600 -0.045 0.000 1.010 7 S CA 0.664 58.850 58.200 -0.024 0.000 0.972 7 S CB -0.805 62.389 63.200 -0.011 0.000 0.774 7 S HN 0.728 nan 8.310 nan 0.000 0.501 8 A N 1.188 123.974 122.820 -0.056 0.000 2.121 8 A HA 0.287 4.650 4.320 0.072 0.000 0.218 8 A C 1.035 178.545 177.584 -0.124 0.000 1.154 8 A CA 0.418 52.409 52.037 -0.077 0.000 0.679 8 A CB -0.626 18.329 19.000 -0.075 0.000 0.795 8 A HN 0.647 nan 8.150 nan 0.000 0.458 9 I N 0.079 120.554 120.570 -0.158 0.000 2.301 9 I HA 0.221 4.435 4.170 0.072 0.000 0.292 9 I C 1.439 177.438 176.117 -0.197 0.000 1.046 9 I CA -0.318 60.825 61.300 -0.262 0.000 1.282 9 I CB 1.394 39.162 38.000 -0.387 0.000 1.409 9 I HN 0.207 nan 8.210 nan 0.000 0.484 10 A N 5.113 127.824 122.820 -0.182 0.000 1.897 10 A HA 0.021 4.384 4.320 0.072 0.000 0.215 10 A C 0.985 178.493 177.584 -0.127 0.000 1.181 10 A CA 1.427 53.394 52.037 -0.117 0.000 0.620 10 A CB -0.073 18.879 19.000 -0.081 0.000 0.821 10 A HN 0.752 nan 8.150 nan 0.000 0.443 11 S N -4.315 111.256 115.700 -0.215 0.000 2.611 11 S HA 0.536 5.050 4.470 0.072 0.000 0.268 11 S C -1.546 172.799 174.600 -0.426 0.000 1.156 11 S CA -0.939 57.130 58.200 -0.219 0.000 0.817 11 S CB 0.250 63.367 63.200 -0.138 0.000 1.122 11 S HN 0.387 nan 8.310 nan 0.000 0.466 12 W N 0.501 121.450 121.300 -0.585 0.000 2.706 12 W HA 0.653 5.354 4.660 0.067 0.000 0.346 12 W C 0.076 176.006 176.519 -0.981 0.000 1.071 12 W CA -0.295 56.569 57.345 -0.802 0.000 1.206 12 W CB 1.409 30.171 29.460 -1.163 0.000 1.413 12 W HN 0.630 nan 8.180 nan 0.000 0.542 13 H N 1.324 120.026 119.070 -0.614 0.000 2.589 13 H HA 0.684 5.285 4.556 0.075 0.000 0.351 13 H C -0.763 174.330 175.328 -0.391 0.000 1.074 13 H CA -0.772 54.973 56.048 -0.506 0.000 1.203 13 H CB 1.851 31.314 29.762 -0.498 0.000 1.558 13 H HN 0.520 nan 8.280 nan 0.000 0.522 14 A N 3.300 126.031 122.820 -0.148 0.000 2.355 14 A HA 0.504 4.868 4.320 0.072 0.000 0.324 14 A C -0.980 176.419 177.584 -0.308 0.000 1.117 14 A CA -0.688 51.268 52.037 -0.136 0.000 0.785 14 A CB 1.311 20.317 19.000 0.011 0.000 1.254 14 A HN 0.792 nan 8.150 nan 0.000 0.453 15 H N 1.419 120.439 119.070 -0.084 0.000 2.906 15 H HA 0.306 4.909 4.556 0.079 0.000 0.324 15 H C -1.151 174.133 175.328 -0.073 0.000 0.973 15 H CA -0.450 55.579 56.048 -0.031 0.000 1.321 15 H CB 1.584 31.364 29.762 0.031 0.000 1.535 15 H HN 0.376 nan 8.280 nan 0.000 0.518 16 V N 5.010 124.842 119.914 -0.138 0.000 2.439 16 V HA -0.012 4.151 4.120 0.072 0.000 0.271 16 V C -0.117 176.129 176.094 0.254 0.000 1.040 16 V CA -0.142 62.067 62.300 -0.151 0.000 1.002 16 V CB -0.359 31.058 31.823 -0.676 0.000 1.000 16 V HN 0.493 nan 8.190 nan 0.000 0.477 17 Y N 6.375 126.766 120.300 0.152 0.000 2.310 17 Y HA 0.714 5.301 4.550 0.061 0.000 0.326 17 Y C 0.114 176.220 175.900 0.345 0.000 1.151 17 Y CA -1.573 56.642 58.100 0.192 0.000 1.195 17 Y CB 1.261 39.754 38.460 0.054 0.000 1.210 17 Y HN 0.683 nan 8.280 nan 0.000 0.483 18 F N -0.210 119.842 119.950 0.170 0.000 2.779 18 F HA 0.726 5.296 4.527 0.072 0.000 0.316 18 F C -1.589 174.163 175.800 -0.079 0.000 1.164 18 F CA -1.400 56.673 58.000 0.121 0.000 0.924 18 F CB 1.438 40.582 39.000 0.240 0.000 1.348 18 F HN 0.345 nan 8.300 nan 0.000 0.467 19 D N -0.130 120.185 120.400 -0.141 0.000 2.812 19 D HA 0.569 5.253 4.640 0.072 0.000 0.318 19 D C 0.661 176.642 176.300 -0.531 0.000 1.234 19 D CA -0.179 53.317 54.000 -0.841 0.000 0.989 19 D CB 0.770 41.160 40.800 -0.684 0.000 1.442 19 D HN 0.805 nan 8.370 nan 0.000 0.537 20 A N -0.020 122.296 122.820 -0.840 0.000 1.917 20 A HA -0.148 4.216 4.320 0.072 0.000 0.219 20 A C 2.013 179.608 177.584 0.017 0.000 1.182 20 A CA 2.388 54.305 52.037 -0.199 0.000 0.633 20 A CB -1.190 17.743 19.000 -0.112 0.000 0.819 20 A HN 0.436 nan 8.150 nan 0.000 0.448 21 S N -0.188 115.486 115.700 -0.043 0.000 2.447 21 S HA -0.064 4.449 4.470 0.072 0.000 0.233 21 S C 1.641 176.299 174.600 0.096 0.000 1.006 21 S CA 1.396 59.612 58.200 0.026 0.000 0.957 21 S CB -0.187 63.010 63.200 -0.006 0.000 0.773 21 S HN 0.870 nan 8.310 nan 0.000 0.507 22 S N 0.101 115.896 115.700 0.158 0.000 2.749 22 S HA 0.323 4.836 4.470 0.072 0.000 0.246 22 S C 1.062 175.868 174.600 0.343 0.000 1.023 22 S CA -0.612 57.724 58.200 0.228 0.000 1.012 22 S CB 0.137 63.475 63.200 0.230 0.000 0.942 22 S HN 0.347 nan 8.310 nan 0.000 0.531 23 R N 2.000 122.752 120.500 0.419 0.000 2.096 23 R HA -0.164 4.219 4.340 0.072 0.000 0.240 23 R C 0.878 177.384 176.300 0.345 0.000 1.139 23 R CA 2.318 58.721 56.100 0.504 0.000 0.952 23 R CB -0.427 30.197 30.300 0.540 0.000 0.854 23 R HN 0.321 nan 8.270 nan 0.000 0.436 24 D N 0.193 120.737 120.400 0.240 0.000 2.117 24 D HA -0.125 4.559 4.640 0.072 0.000 0.197 24 D C 1.768 178.198 176.300 0.217 0.000 0.987 24 D CA 1.594 55.710 54.000 0.193 0.000 0.829 24 D CB -0.346 40.527 40.800 0.123 0.000 0.961 24 D HN 0.416 nan 8.370 nan 0.000 0.460 25 A N 0.996 123.929 122.820 0.187 0.000 1.902 25 A HA -0.039 4.324 4.320 0.072 0.000 0.217 25 A C 2.308 180.008 177.584 0.193 0.000 1.181 25 A CA 2.220 54.354 52.037 0.161 0.000 0.623 25 A CB -0.740 18.341 19.000 0.135 0.000 0.818 25 A HN 0.234 nan 8.150 nan 0.000 0.443 26 A N -1.347 121.605 122.820 0.220 0.000 1.902 26 A HA -0.185 4.179 4.320 0.072 0.000 0.217 26 A C 2.121 179.880 177.584 0.290 0.000 1.181 26 A CA 1.366 53.547 52.037 0.240 0.000 0.623 26 A CB -0.856 18.068 19.000 -0.127 0.000 0.818 26 A HN 0.853 nan 8.150 nan 0.000 0.443 27 W N 1.030 122.345 121.300 0.025 0.000 2.379 27 W HA -0.147 4.556 4.660 0.071 0.000 0.307 27 W C 1.891 178.346 176.519 -0.108 0.000 1.200 27 W CA 2.150 59.376 57.345 -0.199 0.000 1.297 27 W CB -0.659 28.639 29.460 -0.270 0.000 1.140 27 W HN 0.367 nan 8.180 nan 0.000 0.507 28 T N 2.151 116.797 114.554 0.154 0.000 2.720 28 T HA -0.276 4.118 4.350 0.072 0.000 0.268 28 T C 1.749 176.459 174.700 0.016 0.000 1.037 28 T CA 1.863 64.004 62.100 0.067 0.000 1.144 28 T CB -0.763 68.173 68.868 0.113 0.000 0.864 28 T HN 0.106 nan 8.240 nan 0.000 0.444 29 L N 1.172 122.445 121.223 0.084 0.000 2.042 29 L HA -0.016 4.368 4.340 0.072 0.000 0.210 29 L C 2.512 179.462 176.870 0.134 0.000 1.076 29 L CA 1.818 56.751 54.840 0.156 0.000 0.749 29 L CB -0.502 41.692 42.059 0.226 0.000 0.893 29 L HN 0.073 nan 8.230 nan 0.000 0.432 30 R N -0.747 119.725 120.500 -0.047 0.000 2.073 30 R HA -0.157 4.227 4.340 0.072 0.000 0.234 30 R C 2.167 178.271 176.300 -0.328 0.000 1.134 30 R CA 1.566 57.488 56.100 -0.297 0.000 0.952 30 R CB -0.164 29.619 30.300 -0.860 0.000 0.850 30 R HN 0.415 nan 8.270 nan 0.000 0.433 31 E N 0.322 120.247 120.200 -0.459 0.000 2.110 31 E HA -0.210 4.183 4.350 0.072 0.000 0.193 31 E C 2.037 178.577 176.600 -0.100 0.000 0.988 31 E CA 0.981 57.175 56.400 -0.344 0.000 0.804 31 E CB -0.061 29.414 29.700 -0.375 0.000 0.745 31 E HN 0.440 nan 8.360 nan 0.000 0.458 32 Q N 0.227 120.041 119.800 0.023 0.000 2.119 32 Q HA -0.057 4.326 4.340 0.072 0.000 0.201 32 Q C 2.459 178.582 176.000 0.204 0.000 0.972 32 Q CA 0.644 56.554 55.803 0.180 0.000 0.847 32 Q CB -0.196 28.739 28.738 0.330 0.000 0.903 32 Q HN 0.377 nan 8.270 nan 0.000 0.433 33 I N 0.687 121.375 120.570 0.196 0.000 2.163 33 I HA -0.292 3.922 4.170 0.072 0.000 0.243 33 I C 2.430 178.624 176.117 0.129 0.000 1.085 33 I CA 1.342 62.723 61.300 0.134 0.000 1.347 33 I CB -0.225 37.816 38.000 0.069 0.000 1.044 33 I HN 0.173 nan 8.210 nan 0.000 0.408 34 E N 1.253 121.462 120.200 0.014 0.000 2.085 34 E HA -0.231 4.162 4.350 0.072 0.000 0.194 34 E C 2.059 178.667 176.600 0.014 0.000 0.994 34 E CA 1.832 58.224 56.400 -0.013 0.000 0.801 34 E CB -0.125 29.514 29.700 -0.101 0.000 0.743 34 E HN 0.456 nan 8.360 nan 0.000 0.453 35 A N -0.814 122.013 122.820 0.010 0.000 1.898 35 A HA -0.115 4.248 4.320 0.072 0.000 0.214 35 A C 2.123 179.685 177.584 -0.037 0.000 1.183 35 A CA 1.632 53.663 52.037 -0.010 0.000 0.622 35 A CB -0.865 18.137 19.000 0.002 0.000 0.824 35 A HN 0.504 nan 8.150 nan 0.000 0.444 36 H N -2.217 116.755 119.070 -0.162 0.000 2.389 36 H HA -0.098 4.502 4.556 0.073 0.000 0.299 36 H C 1.318 176.294 175.328 -0.587 0.000 1.081 36 H CA 1.757 57.539 56.048 -0.443 0.000 1.345 36 H CB -0.045 29.255 29.762 -0.770 0.000 1.393 36 H HN 0.624 nan 8.280 nan 0.000 0.520 37 W N 0.223 121.417 121.300 -0.177 0.000 3.239 37 W HA 0.255 4.960 4.660 0.076 0.000 0.348 37 W C 0.366 176.797 176.519 -0.146 0.000 1.183 37 W CA 0.563 57.794 57.345 -0.190 0.000 1.819 37 W CB 0.114 29.463 29.460 -0.185 0.000 1.091 37 W HN 0.077 nan 8.180 nan 0.000 0.629 38 S N 0.250 115.953 115.700 0.005 0.000 3.581 38 S HA -0.178 4.335 4.470 0.072 0.000 0.354 38 S C 1.255 175.860 174.600 0.007 0.000 1.059 38 S CA 1.227 59.415 58.200 -0.020 0.000 1.060 38 S CB -1.594 61.571 63.200 -0.057 0.000 0.908 38 S HN 0.737 nan 8.310 nan 0.000 0.475 39 G N 0.216 109.031 108.800 0.026 0.000 2.155 39 G HA2 -0.366 3.637 3.960 0.072 0.000 0.257 39 G HA3 -0.366 3.637 3.960 0.072 0.000 0.257 39 G C 0.537 175.446 174.900 0.015 0.000 0.983 39 G CA 0.920 46.026 45.100 0.008 0.000 0.676 39 G HN 0.640 nan 8.290 nan 0.000 0.528 40 K N -0.718 119.709 120.400 0.045 0.000 2.400 40 K HA 0.327 4.691 4.320 0.072 0.000 0.194 40 K C 1.283 177.885 176.600 0.004 0.000 1.033 40 K CA 0.116 56.424 56.287 0.035 0.000 1.021 40 K CB 0.206 32.745 32.500 0.064 0.000 0.808 40 K HN 0.443 nan 8.250 nan 0.000 0.505 41 L N 1.458 122.661 121.223 -0.033 0.000 2.416 41 L HA 0.159 4.542 4.340 0.072 0.000 0.262 41 L C 0.303 177.136 176.870 -0.063 0.000 1.093 41 L CA -0.898 53.881 54.840 -0.102 0.000 0.801 41 L CB 0.691 42.597 42.059 -0.256 0.000 1.191 41 L HN 0.013 nan 8.230 nan 0.000 0.459 42 Q N 2.999 122.763 119.800 -0.059 0.000 2.322 42 Q HA 0.451 4.834 4.340 0.072 0.000 0.256 42 Q C -0.923 175.061 176.000 -0.028 0.000 0.960 42 Q CA 0.020 55.800 55.803 -0.038 0.000 0.934 42 Q CB 1.455 30.164 28.738 -0.048 0.000 1.200 42 Q HN 0.438 nan 8.270 nan 0.000 0.435 43 L N 1.730 122.948 121.223 -0.008 0.000 2.313 43 L HA 0.574 4.957 4.340 0.072 0.000 0.283 43 L C 0.825 177.725 176.870 0.050 0.000 1.013 43 L CA -0.821 54.030 54.840 0.019 0.000 0.816 43 L CB 1.667 43.714 42.059 -0.019 0.000 1.236 43 L HN 0.591 nan 8.230 nan 0.000 0.419 44 G N 2.701 111.564 108.800 0.105 0.000 2.543 44 G HA2 0.403 4.406 3.960 0.072 0.000 0.290 44 G HA3 0.403 4.406 3.960 0.072 0.000 0.290 44 G C -0.146 174.813 174.900 0.099 0.000 1.310 44 G CA -0.707 44.473 45.100 0.133 0.000 1.025 44 G HN 0.542 nan 8.290 nan 0.000 0.502 45 R N -1.202 119.312 120.500 0.023 0.000 2.679 45 R HA 0.048 4.431 4.340 0.072 0.000 0.268 45 R C -0.645 175.576 176.300 -0.132 0.000 1.044 45 R CA -0.221 55.794 56.100 -0.140 0.000 1.105 45 R CB 0.523 30.605 30.300 -0.364 0.000 0.989 45 R HN 0.343 nan 8.270 nan 0.000 0.447 46 F N 4.623 124.512 119.950 -0.102 0.000 2.464 46 F HA 0.060 4.633 4.527 0.076 0.000 0.353 46 F C -0.043 175.835 175.800 0.130 0.000 1.191 46 F CA -0.174 57.899 58.000 0.123 0.000 1.147 46 F CB -0.075 39.044 39.000 0.198 0.000 1.294 46 F HN 0.361 nan 8.300 nan 0.000 0.583 47 H N 5.817 124.974 119.070 0.145 0.000 2.705 47 H HA 0.127 4.728 4.556 0.074 0.000 0.291 47 H C 0.189 175.360 175.328 -0.262 0.000 1.085 47 H CA -0.148 55.896 56.048 -0.007 0.000 1.357 47 H CB 0.680 30.460 29.762 0.029 0.000 1.419 47 H HN 0.644 nan 8.280 nan 0.000 0.462 48 E N 4.369 124.365 120.200 -0.341 0.000 2.320 48 E HA 0.092 4.486 4.350 0.072 0.000 0.234 48 E C 0.308 175.951 176.600 -1.595 0.000 1.290 48 E CA -0.217 55.507 56.400 -1.126 0.000 1.545 48 E CB 0.265 29.418 29.700 -0.911 0.000 1.379 48 E HN 0.593 nan 8.360 nan 0.000 0.437 49 R N -1.283 118.673 120.500 -0.906 0.000 2.716 49 R HA 0.457 4.840 4.340 0.072 0.000 0.271 49 R C -3.331 172.900 176.300 -0.114 0.000 1.028 49 R CA -2.255 53.550 56.100 -0.492 0.000 0.883 49 R CB 0.243 30.393 30.300 -0.251 0.000 1.250 49 R HN -0.231 nan 8.270 nan 0.000 0.465 50 P HA 0.085 nan 4.420 nan 0.000 0.271 50 P C -0.607 176.659 177.300 -0.056 0.000 1.226 50 P CA -0.425 62.676 63.100 0.001 0.000 0.765 50 P CB 1.065 32.769 31.700 0.006 0.000 0.835 51 V N 0.444 120.321 119.914 -0.061 0.000 2.823 51 V HA 0.921 5.085 4.120 0.072 0.000 0.312 51 V C 0.561 176.630 176.094 -0.042 0.000 1.072 51 V CA 0.097 62.334 62.300 -0.104 0.000 0.937 51 V CB 1.133 32.767 31.823 -0.314 0.000 1.013 51 V HN 0.887 nan 8.190 nan 0.000 0.430 52 G N 3.991 112.742 108.800 -0.083 0.000 2.596 52 G HA2 -0.206 3.797 3.960 0.072 0.000 0.295 52 G HA3 -0.206 3.797 3.960 0.072 0.000 0.295 52 G C -1.183 173.569 174.900 -0.246 0.000 1.240 52 G CA 0.386 45.406 45.100 -0.134 0.000 0.985 52 G HN 1.011 nan 8.290 nan 0.000 0.555 53 P HA 0.133 nan 4.420 nan 0.000 0.249 53 P C -0.042 176.974 177.300 -0.474 0.000 1.229 53 P CA 0.583 63.409 63.100 -0.458 0.000 0.788 53 P CB -0.056 31.351 31.700 -0.489 0.000 1.072 54 H N 2.133 121.157 119.070 -0.076 0.000 2.604 54 H HA 0.289 4.891 4.556 0.076 0.000 0.306 54 H C -1.903 173.295 175.328 -0.216 0.000 1.075 54 H CA -2.269 53.701 56.048 -0.129 0.000 1.357 54 H CB 0.641 30.313 29.762 -0.149 0.000 1.426 54 H HN 0.211 nan 8.280 nan 0.000 0.470 58 S N 0.515 116.216 115.700 0.002 0.000 2.611 58 S HA 0.904 5.417 4.470 0.072 0.000 0.268 58 S C -1.692 173.246 174.600 0.564 0.000 1.156 58 S CA -0.937 57.465 58.200 0.335 0.000 0.817 58 S CB 2.647 65.949 63.200 0.171 0.000 1.122 58 S HN 0.924 nan 8.310 nan 0.000 0.466 59 Y N -0.918 119.654 120.300 0.454 0.000 2.544 59 Y HA 0.764 5.361 4.550 0.078 0.000 0.342 59 Y C -0.782 175.257 175.900 0.231 0.000 1.062 59 Y CA -1.001 57.303 58.100 0.340 0.000 1.023 59 Y CB 1.191 39.831 38.460 0.300 0.000 1.308 59 Y HN 0.924 nan 8.280 nan 0.000 0.457 60 Q N 2.163 122.149 119.800 0.309 0.000 2.235 60 Q HA 0.694 5.077 4.340 0.072 0.000 0.256 60 Q C -2.093 173.935 176.000 0.047 0.000 0.951 60 Q CA -1.128 54.657 55.803 -0.030 0.000 0.890 60 Q CB 1.907 30.630 28.738 -0.025 0.000 1.279 60 Q HN 0.839 nan 8.270 nan 0.000 0.444 61 L N 2.205 123.382 121.223 -0.077 0.000 2.408 61 L HA 0.845 5.229 4.340 0.072 0.000 0.268 61 L C -1.841 174.981 176.870 -0.079 0.000 0.986 61 L CA -0.264 54.561 54.840 -0.025 0.000 0.820 61 L CB 2.022 44.073 42.059 -0.014 0.000 1.303 61 L HN 0.711 nan 8.230 nan 0.000 0.411 62 A N 3.992 126.746 122.820 -0.111 0.000 2.386 62 A HA 0.946 5.310 4.320 0.072 0.000 0.311 62 A C -1.386 176.154 177.584 -0.073 0.000 1.068 62 A CA -0.352 51.478 52.037 -0.345 0.000 0.743 62 A CB 1.125 19.748 19.000 -0.628 0.000 1.258 62 A HN 0.869 nan 8.150 nan 0.000 0.429 63 F N -1.091 118.711 119.950 -0.248 0.000 2.773 63 F HA 0.761 5.332 4.527 0.072 0.000 0.314 63 F C -0.049 175.742 175.800 -0.015 0.000 1.160 63 F CA -0.354 57.554 58.000 -0.153 0.000 0.920 63 F CB 0.797 39.662 39.000 -0.225 0.000 1.323 63 F HN 0.687 nan 8.300 nan 0.000 0.457 64 T N -1.964 112.706 114.554 0.193 0.000 2.881 64 T HA 0.308 4.702 4.350 0.072 0.000 0.278 64 T C 0.687 175.578 174.700 0.319 0.000 0.982 64 T CA 0.085 62.282 62.100 0.161 0.000 0.989 64 T CB 1.598 70.537 68.868 0.118 0.000 1.058 64 T HN 0.929 nan 8.240 nan 0.000 0.529 65 Q N 0.232 120.203 119.800 0.285 0.000 2.170 65 Q HA -0.129 4.255 4.340 0.072 0.000 0.203 65 Q C 1.707 177.854 176.000 0.245 0.000 0.976 65 Q CA 1.860 57.854 55.803 0.319 0.000 0.858 65 Q CB -0.482 28.376 28.738 0.201 0.000 0.907 65 Q HN 0.828 nan 8.270 nan 0.000 0.433 66 E N -0.327 119.983 120.200 0.183 0.000 2.358 66 E HA -0.089 4.304 4.350 0.072 0.000 0.195 66 E C 1.379 178.071 176.600 0.154 0.000 1.010 66 E CA 0.829 57.315 56.400 0.143 0.000 0.856 66 E CB 0.119 29.878 29.700 0.099 0.000 0.795 66 E HN 0.527 nan 8.360 nan 0.000 0.504 67 Q N -1.198 118.719 119.800 0.196 0.000 2.384 67 Q HA 0.123 4.506 4.340 0.072 0.000 0.207 67 Q C 1.241 177.297 176.000 0.093 0.000 0.904 67 Q CA -0.170 55.716 55.803 0.139 0.000 0.933 67 Q CB 0.072 28.867 28.738 0.096 0.000 1.077 67 Q HN 0.250 nan 8.270 nan 0.000 0.522 68 F N 1.767 121.752 119.950 0.058 0.000 2.065 68 F HA -0.291 4.277 4.527 0.068 0.000 0.298 68 F C 2.105 177.812 175.800 -0.156 0.000 1.112 68 F CA 1.802 59.757 58.000 -0.074 0.000 1.212 68 F CB -0.214 38.641 39.000 -0.242 0.000 0.975 68 F HN 0.059 nan 8.300 nan 0.000 0.476 69 A N -0.505 122.327 122.820 0.019 0.000 1.877 69 A HA -0.224 4.139 4.320 0.072 0.000 0.216 69 A C 1.915 179.433 177.584 -0.111 0.000 1.186 69 A CA 2.044 54.041 52.037 -0.067 0.000 0.620 69 A CB -1.249 17.790 19.000 0.065 0.000 0.822 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 D N -0.819 119.565 120.400 -0.027 0.000 2.097 70 D HA -0.125 4.558 4.640 0.072 0.000 0.197 70 D C 1.800 178.134 176.300 0.057 0.000 0.984 70 D CA 1.279 55.313 54.000 0.056 0.000 0.826 70 D CB -0.162 40.727 40.800 0.148 0.000 0.973 70 D HN 0.230 nan 8.370 nan 0.000 0.460 71 L N -0.104 121.025 121.223 -0.157 0.000 2.027 71 L HA -0.057 4.327 4.340 0.072 0.000 0.206 71 L C 2.210 178.862 176.870 -0.363 0.000 1.074 71 L CA 1.338 55.936 54.840 -0.404 0.000 0.745 71 L CB -0.537 40.850 42.059 -1.120 0.000 0.898 71 L HN 0.006 nan 8.230 nan 0.000 0.433 72 V N 0.023 119.605 119.914 -0.554 0.000 2.427 72 V HA -0.154 4.009 4.120 0.072 0.000 0.248 72 V C 2.621 178.555 176.094 -0.266 0.000 1.051 72 V CA 1.583 63.563 62.300 -0.535 0.000 1.048 72 V CB -1.581 29.659 31.823 -0.972 0.000 0.666 72 V HN 0.619 nan 8.190 nan 0.000 0.456 73 G N -1.274 107.418 108.800 -0.180 0.000 2.440 73 G HA2 -0.339 3.665 3.960 0.072 0.000 0.218 73 G HA3 -0.339 3.665 3.960 0.072 0.000 0.218 73 G C 1.402 176.327 174.900 0.043 0.000 1.154 73 G CA 0.889 45.958 45.100 -0.052 0.000 0.767 73 G HN 0.639 nan 8.290 nan 0.000 0.552 74 W N 0.990 122.235 121.300 -0.092 0.000 2.381 74 W HA 0.070 4.772 4.660 0.070 0.000 0.301 74 W C 2.373 178.859 176.519 -0.056 0.000 1.205 74 W CA 0.991 58.305 57.345 -0.052 0.000 1.285 74 W CB -0.164 29.318 29.460 0.037 0.000 1.133 74 W HN 0.113 nan 8.180 nan 0.000 0.521 75 L N -0.209 121.151 121.223 0.228 0.000 2.046 75 L HA -0.242 4.142 4.340 0.072 0.000 0.208 75 L C 2.418 179.266 176.870 -0.036 0.000 1.077 75 L CA 1.802 56.684 54.840 0.069 0.000 0.747 75 L CB -1.302 40.754 42.059 -0.005 0.000 0.896 75 L HN -0.081 nan 8.230 nan 0.000 0.432 76 T N 0.284 114.796 114.554 -0.069 0.000 2.720 76 T HA -0.172 4.222 4.350 0.072 0.000 0.268 76 T C 1.912 176.643 174.700 0.051 0.000 1.037 76 T CA 1.279 63.353 62.100 -0.044 0.000 1.144 76 T CB -0.206 68.615 68.868 -0.078 0.000 0.864 76 T HN 0.216 nan 8.240 nan 0.000 0.444 77 L N 0.673 121.858 121.223 -0.064 0.000 2.240 77 L HA 0.072 4.455 4.340 0.072 0.000 0.211 77 L C 1.801 178.552 176.870 -0.198 0.000 1.106 77 L CA 0.804 55.571 54.840 -0.121 0.000 0.793 77 L CB -0.204 41.745 42.059 -0.183 0.000 0.927 77 L HN 0.205 nan 8.230 nan 0.000 0.446 78 N N -1.276 117.244 118.700 -0.300 0.000 2.177 78 N HA 0.006 4.790 4.740 0.072 0.000 0.218 78 N C 1.253 176.631 175.510 -0.221 0.000 1.182 78 N CA 0.119 52.918 53.050 -0.418 0.000 0.882 78 N CB 0.201 38.113 38.487 -0.959 0.000 1.052 78 N HN 0.544 nan 8.380 nan 0.000 0.519 79 H N -0.796 118.172 119.070 -0.170 0.000 2.547 79 H HA 0.271 4.872 4.556 0.075 0.000 0.272 79 H C 1.426 176.747 175.328 -0.013 0.000 0.989 79 H CA 0.725 56.737 56.048 -0.060 0.000 1.214 79 H CB 0.060 29.814 29.762 -0.013 0.000 1.389 79 H HN 0.084 nan 8.280 nan 0.000 0.577 80 G N 0.896 109.402 108.800 -0.491 0.000 2.583 80 G HA2 -0.431 3.573 3.960 0.072 0.000 0.292 80 G HA3 -0.431 3.573 3.960 0.072 0.000 0.292 80 G C 1.056 175.674 174.900 -0.469 0.000 1.203 80 G CA 0.914 45.789 45.100 -0.374 0.000 0.987 80 G HN 1.083 nan 8.290 nan 0.000 0.554 81 A N -0.260 122.478 122.820 -0.137 0.000 2.379 81 A HA 0.663 5.026 4.320 0.072 0.000 0.236 81 A C 0.897 178.587 177.584 0.177 0.000 1.272 81 A CA 0.248 52.297 52.037 0.019 0.000 0.886 81 A CB -0.223 18.814 19.000 0.061 0.000 0.962 81 A HN 0.679 nan 8.150 nan 0.000 0.504 82 L N 1.401 122.759 121.223 0.225 0.000 2.281 82 L HA 0.246 4.629 4.340 0.072 0.000 0.285 82 L C -0.698 176.442 176.870 0.450 0.000 1.074 82 L CA -0.773 54.266 54.840 0.333 0.000 0.817 82 L CB 0.800 43.033 42.059 0.290 0.000 1.168 82 L HN 0.154 nan 8.230 nan 0.000 0.434 83 D N 4.390 125.037 120.400 0.412 0.000 2.345 83 D HA 0.430 5.113 4.640 0.072 0.000 0.247 83 D C -0.130 176.317 176.300 0.244 0.000 1.108 83 D CA 0.327 54.564 54.000 0.395 0.000 0.894 83 D CB 1.805 42.927 40.800 0.536 0.000 1.203 83 D HN 0.261 nan 8.370 nan 0.000 0.430 84 I N 1.945 122.613 120.570 0.164 0.000 2.478 84 I HA 0.182 4.395 4.170 0.072 0.000 0.287 84 I C -0.677 175.410 176.117 -0.050 0.000 1.042 84 I CA -1.050 60.252 61.300 0.004 0.000 1.067 84 I CB 1.614 39.582 38.000 -0.053 0.000 1.233 84 I HN 0.127 nan 8.210 nan 0.000 0.431 85 F N 8.136 127.776 119.950 -0.516 0.000 2.411 85 F HA 0.690 5.270 4.527 0.088 0.000 0.350 85 F C -1.262 174.301 175.800 -0.395 0.000 1.114 85 F CA -0.668 56.763 58.000 -0.948 0.000 1.135 85 F CB 0.718 39.055 39.000 -1.105 0.000 1.120 85 F HN 0.208 nan 8.300 nan 0.000 0.495 86 L N 6.147 126.929 121.223 -0.735 0.000 2.370 86 L HA 0.563 4.947 4.340 0.072 0.000 0.266 86 L C -1.171 175.420 176.870 -0.464 0.000 1.002 86 L CA -0.691 53.852 54.840 -0.494 0.000 0.818 86 L CB 2.336 44.340 42.059 -0.092 0.000 1.325 86 L HN 0.820 nan 8.230 nan 0.000 0.418 87 H N 0.126 118.980 119.070 -0.359 0.000 3.079 87 H HA 0.662 5.272 4.556 0.090 0.000 0.356 87 H C -3.144 171.959 175.328 -0.374 0.000 1.221 87 H CA -1.987 53.871 56.048 -0.316 0.000 1.185 87 H CB 1.971 31.395 29.762 -0.563 0.000 1.882 87 H HN 0.246 nan 8.280 nan 0.000 0.543 88 P HA 0.118 nan 4.420 nan 0.000 0.276 88 P C -0.727 176.287 177.300 -0.478 0.000 1.244 88 P CA -0.426 61.983 63.100 -1.152 0.000 0.801 88 P CB 1.040 31.967 31.700 -1.288 0.000 1.006 89 N N 0.696 119.129 118.700 -0.444 0.000 2.511 89 N HA 0.158 4.942 4.740 0.072 0.000 0.249 89 N C 0.491 175.878 175.510 -0.205 0.000 0.971 89 N CA -0.305 52.621 53.050 -0.206 0.000 0.938 89 N CB 0.196 38.604 38.487 -0.132 0.000 1.131 89 N HN 0.307 nan 8.380 nan 0.000 0.505 90 T N -0.033 114.430 114.554 -0.151 0.000 3.054 90 T HA 0.309 4.702 4.350 0.072 0.000 0.255 90 T C 1.117 175.771 174.700 -0.076 0.000 1.035 90 T CA 0.319 62.344 62.100 -0.125 0.000 0.941 90 T CB -0.110 68.685 68.868 -0.123 0.000 1.026 90 T HN 0.573 nan 8.240 nan 0.000 0.533 91 G N 1.093 109.859 108.800 -0.058 0.000 2.176 91 G HA2 -0.184 3.820 3.960 0.072 0.000 0.232 91 G HA3 -0.184 3.820 3.960 0.072 0.000 0.232 91 G C -0.221 174.663 174.900 -0.027 0.000 0.986 91 G CA 0.050 45.128 45.100 -0.036 0.000 0.643 91 G HN 0.658 nan 8.290 nan 0.000 0.522 92 D N 0.342 120.726 120.400 -0.026 0.000 2.404 92 D HA 0.692 5.376 4.640 0.072 0.000 0.267 92 D C 1.374 177.675 176.300 0.002 0.000 1.194 92 D CA 0.447 54.436 54.000 -0.019 0.000 0.910 92 D CB 0.567 41.352 40.800 -0.026 0.000 1.090 92 D HN 0.352 nan 8.370 nan 0.000 0.511 93 A N 3.173 125.997 122.820 0.007 0.000 1.908 93 A HA -0.172 4.191 4.320 0.072 0.000 0.218 93 A C 1.934 179.550 177.584 0.054 0.000 1.181 93 A CA 1.067 53.136 52.037 0.053 0.000 0.627 93 A CB -0.337 18.644 19.000 -0.031 0.000 0.818 93 A HN 0.548 nan 8.150 nan 0.000 0.445 94 L N -0.152 121.057 121.223 -0.025 0.000 1.989 94 L HA -0.147 4.236 4.340 0.072 0.000 0.211 94 L C 2.461 179.342 176.870 0.018 0.000 1.071 94 L CA 2.623 57.444 54.840 -0.031 0.000 0.749 94 L CB -0.666 41.368 42.059 -0.043 0.000 0.890 94 L HN 0.453 nan 8.230 nan 0.000 0.431 95 R N -0.694 119.810 120.500 0.008 0.000 2.081 95 R HA -0.173 4.211 4.340 0.072 0.000 0.235 95 R C 1.948 178.258 176.300 0.016 0.000 1.131 95 R CA 1.845 57.948 56.100 0.005 0.000 0.960 95 R CB -0.371 29.920 30.300 -0.014 0.000 0.856 95 R HN 0.483 nan 8.270 nan 0.000 0.436 96 D N -0.502 119.907 120.400 0.015 0.000 2.117 96 D HA -0.152 4.532 4.640 0.072 0.000 0.197 96 D C 1.825 178.099 176.300 -0.043 0.000 0.987 96 D CA 1.489 55.475 54.000 -0.023 0.000 0.829 96 D CB -0.352 40.432 40.800 -0.027 0.000 0.961 96 D HN 0.442 nan 8.370 nan 0.000 0.460 97 H N -0.149 118.849 119.070 -0.120 0.000 2.372 97 H HA 0.119 4.701 4.556 0.044 0.000 0.301 97 H C 2.115 177.476 175.328 0.055 0.000 1.065 97 H CA 0.939 56.965 56.048 -0.038 0.000 1.364 97 H CB 0.153 29.854 29.762 -0.101 0.000 1.406 97 H HN -0.041 nan 8.280 nan 0.000 0.521 98 R N 0.291 120.879 120.500 0.146 0.000 2.073 98 R HA -0.100 4.283 4.340 0.072 0.000 0.229 98 R C 0.446 176.808 176.300 0.102 0.000 1.120 98 R CA 1.845 58.004 56.100 0.099 0.000 0.967 98 R CB 0.296 30.625 30.300 0.049 0.000 0.862 98 R HN 0.299 nan 8.270 nan 0.000 0.436 99 D N -1.806 118.642 120.400 0.080 0.000 2.449 99 D HA 0.148 4.831 4.640 0.072 0.000 0.210 99 D C -0.113 176.229 176.300 0.070 0.000 1.094 99 D CA 0.386 54.423 54.000 0.063 0.000 0.846 99 D CB 1.421 42.234 40.800 0.022 0.000 1.003 99 D HN 0.229 nan 8.370 nan 0.000 0.504 100 A N 0.383 123.249 122.820 0.076 0.000 2.643 100 A HA 0.648 5.011 4.320 0.072 0.000 0.295 100 A C 0.527 178.187 177.584 0.126 0.000 1.065 100 A CA -0.328 51.749 52.037 0.068 0.000 0.986 100 A CB 0.033 19.024 19.000 -0.014 0.000 1.212 100 A HN 0.060 nan 8.150 nan 0.000 0.516 101 A N 0.184 123.127 122.820 0.206 0.000 2.450 101 A HA 0.583 4.946 4.320 0.072 0.000 0.255 101 A C -0.106 177.593 177.584 0.191 0.000 1.096 101 A CA 0.119 52.316 52.037 0.268 0.000 0.778 101 A CB 0.257 19.532 19.000 0.459 0.000 1.031 101 A HN 0.613 nan 8.150 nan 0.000 0.494 102 V N 1.664 121.587 119.914 0.015 0.000 2.735 102 V HA 0.561 4.724 4.120 0.072 0.000 0.310 102 V C -1.092 174.901 176.094 -0.169 0.000 1.061 102 V CA -0.418 61.917 62.300 0.059 0.000 0.913 102 V CB 1.738 33.639 31.823 0.129 0.000 1.005 102 V HN 0.967 nan 8.190 nan 0.000 0.428 103 W N 3.585 124.970 121.300 0.141 0.000 2.715 103 W HA 0.672 5.333 4.660 0.000 0.000 0.331 103 W C -0.547 175.970 176.519 -0.003 0.000 1.031 103 W CA -0.395 57.013 57.345 0.105 0.000 1.237 103 W CB 1.524 31.065 29.460 0.136 0.000 1.378 103 W HN 0.341 nan 8.180 nan 0.000 0.454 104 I N 4.565 125.205 120.570 0.117 0.000 2.337 104 I HA 0.494 4.707 4.170 0.072 0.000 0.291 104 I C 1.070 177.137 176.117 -0.083 0.000 1.046 104 I CA 0.919 62.147 61.300 -0.119 0.000 1.324 104 I CB 0.240 38.027 38.000 -0.356 0.000 1.409 104 I HN 0.817 nan 8.210 nan 0.000 0.494 105 G N 5.589 114.346 108.800 -0.072 0.000 3.299 105 G HA2 -0.180 3.823 3.960 0.072 0.000 0.251 105 G HA3 -0.180 3.823 3.960 0.072 0.000 0.251 105 G C -0.416 174.312 174.900 -0.287 0.000 1.741 105 G CA -0.456 44.607 45.100 -0.062 0.000 1.151 105 G HN 0.632 nan 8.290 nan 0.000 0.561 106 H N 0.622 119.780 119.070 0.147 0.000 2.690 106 H HA 0.702 5.299 4.556 0.068 0.000 0.368 106 H C 0.375 175.590 175.328 -0.189 0.000 1.150 106 H CA -0.026 56.011 56.048 -0.018 0.000 1.174 106 H CB 1.829 31.537 29.762 -0.090 0.000 1.684 106 H HN 0.752 nan 8.280 nan 0.000 0.538 107 S N 1.619 117.078 115.700 -0.402 0.000 2.601 107 S HA 0.332 4.845 4.470 0.072 0.000 0.271 107 S C -0.407 173.513 174.600 -1.133 0.000 1.305 107 S CA -0.711 56.696 58.200 -1.323 0.000 1.022 107 S CB 0.704 63.308 63.200 -0.993 0.000 0.940 107 S HN 0.652 nan 8.310 nan 0.000 0.525 108 H N 0.361 118.501 119.070 -1.550 0.000 2.747 108 H HA 0.339 4.932 4.556 0.061 0.000 0.371 108 H C -0.599 174.537 175.328 -0.319 0.000 1.161 108 H CA -0.740 54.935 56.048 -0.621 0.000 1.167 108 H CB 1.440 31.063 29.762 -0.232 0.000 1.732 108 H HN 0.738 nan 8.280 nan 0.000 0.544 109 E N 2.491 122.665 120.200 -0.044 0.000 2.257 109 E HA 0.141 4.534 4.350 0.072 0.000 0.278 109 E C 0.033 176.669 176.600 0.059 0.000 1.049 109 E CA -0.250 56.154 56.400 0.006 0.000 0.876 109 E CB 1.071 30.758 29.700 -0.021 0.000 1.035 109 E HN 0.182 nan 8.360 nan 0.000 0.419 110 L N 2.202 123.457 121.223 0.054 0.000 2.466 110 L HA 0.119 4.503 4.340 0.072 0.000 0.257 110 L C 0.249 177.095 176.870 -0.040 0.000 1.189 110 L CA -0.696 54.146 54.840 0.002 0.000 0.813 110 L CB 0.636 42.661 42.059 -0.057 0.000 1.118 110 L HN 0.338 nan 8.230 nan 0.000 0.471 111 V N 3.578 123.440 119.914 -0.088 0.000 2.223 111 V HA 0.034 4.198 4.120 0.072 0.000 0.249 111 V C 1.296 177.320 176.094 -0.117 0.000 1.233 111 V CA 0.004 62.248 62.300 -0.093 0.000 1.131 111 V CB -0.018 31.743 31.823 -0.103 0.000 1.298 111 V HN 0.630 nan 8.190 nan 0.000 0.498 112 L N 2.502 123.671 121.223 -0.090 0.000 2.191 112 L HA -0.156 4.227 4.340 0.072 0.000 0.212 112 L C 2.698 179.506 176.870 -0.103 0.000 1.103 112 L CA 1.565 56.346 54.840 -0.098 0.000 0.769 112 L CB -0.452 41.571 42.059 -0.061 0.000 0.908 112 L HN 0.817 nan 8.230 nan 0.000 0.438 113 S N 0.507 116.156 115.700 -0.085 0.000 2.402 113 S HA -0.246 4.267 4.470 0.072 0.000 0.233 113 S C 2.054 176.598 174.600 -0.093 0.000 1.030 113 S CA 1.065 59.219 58.200 -0.077 0.000 1.003 113 S CB -0.480 62.683 63.200 -0.062 0.000 0.813 113 S HN 0.391 nan 8.310 nan 0.000 0.477 114 A N 1.059 123.808 122.820 -0.119 0.000 2.209 114 A HA 0.370 4.734 4.320 0.072 0.000 0.212 114 A C 1.981 179.468 177.584 -0.163 0.000 1.158 114 A CA 0.588 52.545 52.037 -0.134 0.000 0.742 114 A CB -0.621 18.282 19.000 -0.161 0.000 0.790 114 A HN 0.598 nan 8.150 nan 0.000 0.472 115 L N -0.534 120.580 121.223 -0.182 0.000 2.591 115 L HA 0.098 4.482 4.340 0.072 0.000 0.228 115 L C 0.887 177.674 176.870 -0.139 0.000 1.133 115 L CA -0.264 54.447 54.840 -0.214 0.000 0.880 115 L CB -0.521 41.386 42.059 -0.253 0.000 1.033 115 L HN 0.313 nan 8.230 nan 0.000 0.450 116 N N 0.000 118.638 118.700 -0.103 0.000 1.763 116 N HA 0.000 4.783 4.740 0.072 0.000 0.220 116 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 116 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 116 N HN 0.000 nan 8.380 nan 0.000 0.667