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_C DATA FIRST_RESID 0 DATA SEQUENCE GXTFRDTSAI ASWHAHVYFD ASSRDAAWTL REQIEAHWSG KLQLGRFHER DATA SEQUENCE PVGPHPXWSY QLAFTQEQFA DLVGWLTLNH GALDIFLHPN TGDALRDHRD DATA SEQUENCE AAVWIGHSHE LVLSAL 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 3.958 3.960 -0.004 0.000 0.244 0 G C 0.000 174.907 174.900 0.011 0.000 0.946 0 G CA 0.000 45.116 45.100 0.026 0.000 0.502 3 F N 2.723 122.673 119.950 0.000 0.000 2.484 3 F HA 0.467 4.992 4.527 -0.004 0.000 0.360 3 F C 1.406 177.203 175.800 -0.006 0.000 1.101 3 F CA 0.042 58.042 58.000 -0.000 0.000 1.251 3 F CB 0.634 39.636 39.000 0.003 0.000 1.132 3 F HN 0.222 nan 8.300 nan 0.000 0.570 4 R N 1.740 122.304 120.500 0.107 0.000 2.778 4 R HA 0.256 4.594 4.340 -0.004 0.000 0.277 4 R C -0.815 175.524 176.300 0.066 0.000 0.977 4 R CA -1.066 55.068 56.100 0.055 0.000 0.950 4 R CB 1.659 31.953 30.300 -0.011 0.000 1.165 4 R HN 0.581 nan 8.270 nan 0.000 0.474 5 D N 0.333 120.756 120.400 0.039 0.000 2.283 5 D HA 0.005 4.643 4.640 -0.004 0.000 0.248 5 D C 0.834 177.134 176.300 0.001 0.000 1.072 5 D CA -0.038 53.980 54.000 0.029 0.000 0.929 5 D CB 1.595 42.408 40.800 0.021 0.000 1.182 5 D HN 0.643 nan 8.370 nan 0.000 0.433 6 T N -1.043 113.512 114.554 0.002 0.000 3.025 6 T HA -0.159 4.189 4.350 -0.004 0.000 0.270 6 T C 1.714 176.392 174.700 -0.035 0.000 1.126 6 T CA 1.203 63.291 62.100 -0.020 0.000 1.105 6 T CB -0.284 68.584 68.868 -0.000 0.000 0.884 6 T HN 0.323 nan 8.240 nan 0.000 0.522 7 S N 1.495 117.182 115.700 -0.022 0.000 2.474 7 S HA 0.181 4.649 4.470 -0.004 0.000 0.235 7 S C 2.257 176.829 174.600 -0.048 0.000 0.997 7 S CA 0.456 58.640 58.200 -0.027 0.000 0.949 7 S CB -0.651 62.542 63.200 -0.013 0.000 0.766 7 S HN 0.714 nan 8.310 nan 0.000 0.517 8 A N 1.217 124.001 122.820 -0.060 0.000 2.121 8 A HA 0.309 4.627 4.320 -0.004 0.000 0.218 8 A C 0.973 178.482 177.584 -0.126 0.000 1.154 8 A CA 0.319 52.309 52.037 -0.078 0.000 0.679 8 A CB -0.571 18.385 19.000 -0.074 0.000 0.795 8 A HN 0.629 nan 8.150 nan 0.000 0.458 9 I N 0.035 120.507 120.570 -0.162 0.000 2.337 9 I HA 0.226 4.394 4.170 -0.004 0.000 0.291 9 I C 1.434 177.432 176.117 -0.198 0.000 1.046 9 I CA -0.318 60.822 61.300 -0.267 0.000 1.324 9 I CB 1.493 39.254 38.000 -0.399 0.000 1.409 9 I HN 0.204 nan 8.210 nan 0.000 0.494 10 A N 5.062 127.771 122.820 -0.185 0.000 1.897 10 A HA 0.048 4.366 4.320 -0.004 0.000 0.215 10 A C 0.941 178.448 177.584 -0.128 0.000 1.181 10 A CA 1.344 53.310 52.037 -0.119 0.000 0.620 10 A CB -0.072 18.878 19.000 -0.082 0.000 0.821 10 A HN 0.755 nan 8.150 nan 0.000 0.443 11 S N -4.211 111.361 115.700 -0.214 0.000 2.615 11 S HA 0.526 4.994 4.470 -0.004 0.000 0.268 11 S C -1.548 172.795 174.600 -0.428 0.000 1.146 11 S CA -0.955 57.111 58.200 -0.224 0.000 0.818 11 S CB 0.221 63.333 63.200 -0.146 0.000 1.111 11 S HN 0.373 nan 8.310 nan 0.000 0.465 12 W N 0.637 121.566 121.300 -0.619 0.000 2.627 12 W HA 0.645 5.303 4.660 -0.004 0.000 0.339 12 W C 0.189 176.103 176.519 -1.008 0.000 1.058 12 W CA -0.255 56.584 57.345 -0.843 0.000 1.223 12 W CB 1.249 29.978 29.460 -1.218 0.000 1.389 12 W HN 0.614 nan 8.180 nan 0.000 0.541 13 H N 1.375 120.067 119.070 -0.631 0.000 2.589 13 H HA 0.690 5.245 4.556 -0.003 0.000 0.351 13 H C -0.726 174.355 175.328 -0.412 0.000 1.074 13 H CA -0.772 54.968 56.048 -0.513 0.000 1.203 13 H CB 1.852 31.315 29.762 -0.499 0.000 1.558 13 H HN 0.526 nan 8.280 nan 0.000 0.522 14 A N 3.237 125.951 122.820 -0.176 0.000 2.356 14 A HA 0.514 4.832 4.320 -0.004 0.000 0.323 14 A C -1.011 176.342 177.584 -0.384 0.000 1.119 14 A CA -0.690 51.240 52.037 -0.178 0.000 0.790 14 A CB 1.398 20.390 19.000 -0.013 0.000 1.273 14 A HN 0.783 nan 8.150 nan 0.000 0.452 15 H N 1.180 120.185 119.070 -0.109 0.000 2.906 15 H HA 0.329 4.883 4.556 -0.003 0.000 0.324 15 H C -1.225 173.992 175.328 -0.186 0.000 0.973 15 H CA -0.404 55.596 56.048 -0.080 0.000 1.321 15 H CB 1.611 31.362 29.762 -0.017 0.000 1.535 15 H HN 0.369 nan 8.280 nan 0.000 0.518 16 V N 5.089 124.882 119.914 -0.202 0.000 2.455 16 V HA 0.036 4.154 4.120 -0.004 0.000 0.273 16 V C -0.191 176.015 176.094 0.187 0.000 1.045 16 V CA -0.347 61.828 62.300 -0.208 0.000 0.976 16 V CB -0.055 31.367 31.823 -0.669 0.000 0.993 16 V HN 0.493 nan 8.190 nan 0.000 0.475 17 Y N 6.281 126.661 120.300 0.132 0.000 2.310 17 Y HA 0.716 5.264 4.550 -0.004 0.000 0.326 17 Y C 0.123 176.220 175.900 0.330 0.000 1.151 17 Y CA -1.603 56.597 58.100 0.167 0.000 1.195 17 Y CB 1.195 39.682 38.460 0.045 0.000 1.210 17 Y HN 0.689 nan 8.280 nan 0.000 0.483 18 F N -0.359 119.721 119.950 0.217 0.000 2.985 18 F HA 0.753 5.278 4.527 -0.002 0.000 0.322 18 F C -1.564 174.239 175.800 0.006 0.000 1.187 18 F CA -1.339 56.761 58.000 0.167 0.000 0.910 18 F CB 1.478 40.640 39.000 0.270 0.000 1.411 18 F HN 0.337 nan 8.300 nan 0.000 0.492 19 D N -0.434 119.958 120.400 -0.015 0.000 2.825 19 D HA 0.539 5.177 4.640 -0.004 0.000 0.327 19 D C 0.471 176.635 176.300 -0.228 0.000 1.277 19 D CA -0.175 53.446 54.000 -0.632 0.000 0.950 19 D CB 0.823 41.233 40.800 -0.649 0.000 1.438 19 D HN 0.808 nan 8.370 nan 0.000 0.526 20 A N -0.151 122.367 122.820 -0.503 0.000 1.972 20 A HA -0.083 4.235 4.320 -0.004 0.000 0.219 20 A C 1.917 179.564 177.584 0.105 0.000 1.169 20 A CA 2.081 54.136 52.037 0.031 0.000 0.635 20 A CB -1.032 17.991 19.000 0.039 0.000 0.810 20 A HN 0.429 nan 8.150 nan 0.000 0.446 21 S N 0.066 115.778 115.700 0.019 0.000 2.447 21 S HA -0.056 4.412 4.470 -0.004 0.000 0.233 21 S C 1.615 176.286 174.600 0.118 0.000 1.006 21 S CA 1.273 59.508 58.200 0.058 0.000 0.957 21 S CB -0.150 63.059 63.200 0.015 0.000 0.773 21 S HN 0.845 nan 8.310 nan 0.000 0.507 22 S N 0.305 116.117 115.700 0.186 0.000 2.663 22 S HA 0.317 4.785 4.470 -0.004 0.000 0.243 22 S C 1.104 175.914 174.600 0.351 0.000 1.009 22 S CA -0.632 57.715 58.200 0.244 0.000 0.988 22 S CB 0.131 63.481 63.200 0.250 0.000 0.896 22 S HN 0.352 nan 8.310 nan 0.000 0.502 23 R N 1.903 122.646 120.500 0.406 0.000 2.073 23 R HA -0.134 4.204 4.340 -0.004 0.000 0.234 23 R C 0.806 177.311 176.300 0.342 0.000 1.134 23 R CA 2.184 58.581 56.100 0.494 0.000 0.952 23 R CB -0.381 30.237 30.300 0.530 0.000 0.850 23 R HN 0.312 nan 8.270 nan 0.000 0.433 24 D N 0.326 120.869 120.400 0.237 0.000 2.117 24 D HA -0.106 4.532 4.640 -0.004 0.000 0.198 24 D C 1.754 178.182 176.300 0.213 0.000 0.982 24 D CA 1.534 55.647 54.000 0.188 0.000 0.828 24 D CB -0.305 40.566 40.800 0.119 0.000 0.967 24 D HN 0.397 nan 8.370 nan 0.000 0.464 25 A N 0.953 123.887 122.820 0.190 0.000 1.933 25 A HA -0.023 4.295 4.320 -0.004 0.000 0.218 25 A C 2.291 179.996 177.584 0.201 0.000 1.175 25 A CA 2.107 54.243 52.037 0.166 0.000 0.628 25 A CB -0.689 18.396 19.000 0.141 0.000 0.814 25 A HN 0.231 nan 8.150 nan 0.000 0.444 26 A N -1.327 121.637 122.820 0.240 0.000 1.902 26 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 26 A C 2.115 179.876 177.584 0.295 0.000 1.181 26 A CA 1.328 53.525 52.037 0.266 0.000 0.623 26 A CB -0.832 18.156 19.000 -0.021 0.000 0.818 26 A HN 0.850 nan 8.150 nan 0.000 0.443 27 W N 1.105 122.414 121.300 0.016 0.000 2.379 27 W HA -0.147 4.509 4.660 -0.007 0.000 0.307 27 W C 1.882 178.334 176.519 -0.112 0.000 1.200 27 W CA 2.172 59.386 57.345 -0.218 0.000 1.297 27 W CB -0.698 28.581 29.460 -0.302 0.000 1.140 27 W HN 0.368 nan 8.180 nan 0.000 0.507 28 T N 2.207 116.850 114.554 0.149 0.000 2.665 28 T HA -0.282 4.066 4.350 -0.004 0.000 0.268 28 T C 1.737 176.450 174.700 0.021 0.000 1.035 28 T CA 1.921 64.062 62.100 0.069 0.000 1.151 28 T CB -0.788 68.148 68.868 0.113 0.000 0.862 28 T HN 0.102 nan 8.240 nan 0.000 0.438 29 L N 1.153 122.429 121.223 0.089 0.000 2.046 29 L HA 0.015 4.352 4.340 -0.004 0.000 0.208 29 L C 2.493 179.444 176.870 0.134 0.000 1.077 29 L CA 1.791 56.728 54.840 0.162 0.000 0.747 29 L CB -0.539 41.661 42.059 0.235 0.000 0.896 29 L HN 0.076 nan 8.230 nan 0.000 0.432 30 R N -0.773 119.694 120.500 -0.055 0.000 2.081 30 R HA -0.141 4.197 4.340 -0.004 0.000 0.235 30 R C 2.137 178.237 176.300 -0.332 0.000 1.131 30 R CA 1.429 57.343 56.100 -0.310 0.000 0.960 30 R CB -0.142 29.626 30.300 -0.888 0.000 0.856 30 R HN 0.392 nan 8.270 nan 0.000 0.436 31 E N 0.369 120.300 120.200 -0.448 0.000 2.110 31 E HA -0.209 4.139 4.350 -0.004 0.000 0.193 31 E C 2.011 178.555 176.600 -0.093 0.000 0.988 31 E CA 0.971 57.172 56.400 -0.332 0.000 0.804 31 E CB -0.043 29.448 29.700 -0.348 0.000 0.745 31 E HN 0.439 nan 8.360 nan 0.000 0.458 32 Q N 0.173 119.991 119.800 0.030 0.000 2.119 32 Q HA -0.038 4.300 4.340 -0.004 0.000 0.201 32 Q C 2.450 178.577 176.000 0.212 0.000 0.972 32 Q CA 0.605 56.522 55.803 0.191 0.000 0.847 32 Q CB -0.142 28.800 28.738 0.339 0.000 0.903 32 Q HN 0.372 nan 8.270 nan 0.000 0.433 33 I N 0.629 121.316 120.570 0.196 0.000 2.179 33 I HA -0.278 3.890 4.170 -0.004 0.000 0.242 33 I C 2.403 178.592 176.117 0.120 0.000 1.088 33 I CA 1.241 62.617 61.300 0.127 0.000 1.357 33 I CB -0.203 37.834 38.000 0.061 0.000 1.051 33 I HN 0.155 nan 8.210 nan 0.000 0.409 34 E N 1.282 121.487 120.200 0.009 0.000 2.085 34 E HA -0.226 4.122 4.350 -0.004 0.000 0.194 34 E C 2.079 178.684 176.600 0.008 0.000 0.994 34 E CA 1.801 58.191 56.400 -0.017 0.000 0.801 34 E CB -0.143 29.494 29.700 -0.105 0.000 0.743 34 E HN 0.447 nan 8.360 nan 0.000 0.453 35 A N -0.719 122.103 122.820 0.005 0.000 1.872 35 A HA -0.148 4.170 4.320 -0.004 0.000 0.214 35 A C 2.138 179.690 177.584 -0.052 0.000 1.187 35 A CA 1.741 53.769 52.037 -0.016 0.000 0.614 35 A CB -0.926 18.074 19.000 -0.001 0.000 0.826 35 A HN 0.499 nan 8.150 nan 0.000 0.442 36 H N -2.167 116.802 119.070 -0.167 0.000 2.387 36 H HA -0.121 4.433 4.556 -0.003 0.000 0.299 36 H C 1.292 176.259 175.328 -0.601 0.000 1.090 36 H CA 1.910 57.683 56.048 -0.459 0.000 1.332 36 H CB -0.050 29.225 29.762 -0.812 0.000 1.386 36 H HN 0.628 nan 8.280 nan 0.000 0.516 37 W N 0.182 121.350 121.300 -0.220 0.000 3.239 37 W HA 0.263 4.920 4.660 -0.005 0.000 0.368 37 W C 0.387 176.808 176.519 -0.164 0.000 1.154 37 W CA 0.562 57.776 57.345 -0.219 0.000 1.860 37 W CB 0.059 29.398 29.460 -0.203 0.000 1.094 37 W HN 0.071 nan 8.180 nan 0.000 0.643 38 S N 0.282 115.973 115.700 -0.014 0.000 3.614 38 S HA -0.181 4.287 4.470 -0.004 0.000 0.360 38 S C 1.282 175.883 174.600 0.001 0.000 1.023 38 S CA 1.261 59.442 58.200 -0.032 0.000 1.114 38 S CB -1.542 61.618 63.200 -0.067 0.000 0.907 38 S HN 0.743 nan 8.310 nan 0.000 0.470 39 G N 0.243 109.055 108.800 0.020 0.000 2.168 39 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.263 39 G HA3 -0.369 3.589 3.960 -0.004 0.000 0.263 39 G C 0.571 175.479 174.900 0.013 0.000 0.977 39 G CA 0.930 46.033 45.100 0.005 0.000 0.659 39 G HN 0.637 nan 8.290 nan 0.000 0.533 40 K N -0.630 119.797 120.400 0.044 0.000 2.418 40 K HA 0.310 4.628 4.320 -0.004 0.000 0.195 40 K C 1.317 177.922 176.600 0.009 0.000 1.035 40 K CA 0.115 56.425 56.287 0.038 0.000 1.003 40 K CB 0.184 32.723 32.500 0.066 0.000 0.793 40 K HN 0.439 nan 8.250 nan 0.000 0.494 41 L N 1.413 122.619 121.223 -0.029 0.000 2.439 41 L HA 0.148 4.486 4.340 -0.004 0.000 0.259 41 L C 0.352 177.188 176.870 -0.057 0.000 1.129 41 L CA -0.833 53.950 54.840 -0.094 0.000 0.803 41 L CB 0.576 42.488 42.059 -0.246 0.000 1.161 41 L HN 0.005 nan 8.230 nan 0.000 0.462 42 Q N 2.384 122.153 119.800 -0.053 0.000 2.349 42 Q HA 0.373 4.711 4.340 -0.004 0.000 0.254 42 Q C -1.033 174.953 176.000 -0.023 0.000 0.980 42 Q CA -0.460 55.323 55.803 -0.034 0.000 0.924 42 Q CB 1.677 30.389 28.738 -0.043 0.000 1.209 42 Q HN 0.264 nan 8.270 nan 0.000 0.445 43 L N 2.179 123.398 121.223 -0.007 0.000 2.305 43 L HA 0.609 4.946 4.340 -0.004 0.000 0.284 43 L C 0.265 177.162 176.870 0.046 0.000 1.013 43 L CA -0.150 54.699 54.840 0.015 0.000 0.819 43 L CB 1.532 43.574 42.059 -0.028 0.000 1.227 43 L HN 0.610 nan 8.230 nan 0.000 0.417 44 G N 4.130 112.993 108.800 0.105 0.000 2.563 44 G HA2 0.374 4.332 3.960 -0.004 0.000 0.283 44 G HA3 0.374 4.332 3.960 -0.004 0.000 0.283 44 G C -0.318 174.635 174.900 0.089 0.000 1.309 44 G CA -0.820 44.358 45.100 0.131 0.000 1.022 44 G HN 0.647 nan 8.290 nan 0.000 0.501 45 R N -1.274 119.234 120.500 0.013 0.000 2.694 45 R HA 0.097 4.435 4.340 -0.004 0.000 0.268 45 R C -0.684 175.546 176.300 -0.116 0.000 1.061 45 R CA -0.254 55.769 56.100 -0.128 0.000 1.133 45 R CB 0.605 30.711 30.300 -0.322 0.000 1.020 45 R HN 0.343 nan 8.270 nan 0.000 0.475 46 F N 4.088 123.978 119.950 -0.100 0.000 2.439 46 F HA 0.090 4.617 4.527 -0.001 0.000 0.356 46 F C -0.126 175.755 175.800 0.135 0.000 1.161 46 F CA -0.230 57.849 58.000 0.132 0.000 1.151 46 F CB 0.032 39.144 39.000 0.188 0.000 1.222 46 F HN 0.358 nan 8.300 nan 0.000 0.558 47 H N 5.894 125.063 119.070 0.166 0.000 2.640 47 H HA 0.146 4.701 4.556 -0.002 0.000 0.297 47 H C 0.092 175.260 175.328 -0.265 0.000 1.073 47 H CA -0.201 55.849 56.048 0.003 0.000 1.305 47 H CB 0.745 30.530 29.762 0.039 0.000 1.404 47 H HN 0.655 nan 8.280 nan 0.000 0.459 48 E N 4.354 124.324 120.200 -0.383 0.000 2.354 48 E HA 0.095 4.443 4.350 -0.004 0.000 0.260 48 E C 0.282 175.911 176.600 -1.620 0.000 1.405 48 E CA -0.236 55.370 56.400 -1.323 0.000 1.728 48 E CB 0.249 29.290 29.700 -1.098 0.000 1.471 48 E HN 0.573 nan 8.360 nan 0.000 0.441 49 R N -0.924 119.039 120.500 -0.896 0.000 2.692 49 R HA 0.440 4.777 4.340 -0.004 0.000 0.269 49 R C -3.295 172.952 176.300 -0.088 0.000 1.030 49 R CA -2.177 53.676 56.100 -0.411 0.000 0.882 49 R CB 0.564 30.736 30.300 -0.213 0.000 1.250 49 R HN -0.227 nan 8.270 nan 0.000 0.465 50 P HA 0.087 nan 4.420 nan 0.000 0.271 50 P C -0.315 176.957 177.300 -0.047 0.000 1.226 50 P CA -0.390 62.719 63.100 0.015 0.000 0.765 50 P CB 1.159 32.867 31.700 0.013 0.000 0.835 51 V N -0.142 119.744 119.914 -0.046 0.000 3.001 51 V HA 0.905 5.023 4.120 -0.004 0.000 0.314 51 V C 0.715 176.791 176.094 -0.030 0.000 1.099 51 V CA 0.049 62.295 62.300 -0.089 0.000 0.989 51 V CB 1.021 32.676 31.823 -0.279 0.000 1.040 51 V HN 0.892 nan 8.190 nan 0.000 0.434 52 G N 2.928 111.680 108.800 -0.080 0.000 2.614 52 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.303 52 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.303 52 G C -0.952 173.785 174.900 -0.272 0.000 1.270 52 G CA 0.547 45.554 45.100 -0.155 0.000 0.988 52 G HN 1.059 nan 8.290 nan 0.000 0.551 53 P HA 0.141 nan 4.420 nan 0.000 0.253 53 P C 0.006 177.038 177.300 -0.445 0.000 1.260 53 P CA 0.446 63.276 63.100 -0.450 0.000 0.800 53 P CB -0.035 31.369 31.700 -0.493 0.000 1.162 54 H N 2.065 121.069 119.070 -0.110 0.000 2.548 54 H HA 0.290 4.844 4.556 -0.003 0.000 0.331 54 H C -1.748 173.437 175.328 -0.238 0.000 1.093 54 H CA -1.899 54.050 56.048 -0.166 0.000 1.367 54 H CB 0.433 30.091 29.762 -0.174 0.000 1.455 54 H HN 0.210 nan 8.280 nan 0.000 0.519 58 S N 0.569 116.284 115.700 0.025 0.000 2.611 58 S HA 0.891 5.358 4.470 -0.004 0.000 0.268 58 S C -1.671 173.276 174.600 0.579 0.000 1.156 58 S CA -0.944 57.473 58.200 0.362 0.000 0.817 58 S CB 2.522 65.870 63.200 0.245 0.000 1.122 58 S HN 0.875 nan 8.310 nan 0.000 0.466 59 Y N -0.777 119.805 120.300 0.469 0.000 2.553 59 Y HA 0.789 5.338 4.550 -0.001 0.000 0.347 59 Y C -0.680 175.367 175.900 0.246 0.000 1.019 59 Y CA -1.039 57.269 58.100 0.347 0.000 1.032 59 Y CB 1.237 39.872 38.460 0.291 0.000 1.284 59 Y HN 0.918 nan 8.280 nan 0.000 0.466 60 Q N 2.401 122.397 119.800 0.328 0.000 2.266 60 Q HA 0.749 5.087 4.340 -0.004 0.000 0.261 60 Q C -1.821 174.209 176.000 0.051 0.000 0.985 60 Q CA -0.912 54.894 55.803 0.005 0.000 0.873 60 Q CB 1.601 30.365 28.738 0.044 0.000 1.306 60 Q HN 0.879 nan 8.270 nan 0.000 0.447 61 L N 1.852 123.031 121.223 -0.074 0.000 2.386 61 L HA 0.901 5.239 4.340 -0.004 0.000 0.271 61 L C -0.959 175.867 176.870 -0.074 0.000 0.993 61 L CA -1.032 53.793 54.840 -0.025 0.000 0.819 61 L CB 2.054 44.102 42.059 -0.017 0.000 1.294 61 L HN 0.691 nan 8.230 nan 0.000 0.414 62 A N 2.656 125.412 122.820 -0.107 0.000 2.401 62 A HA 0.998 5.316 4.320 -0.004 0.000 0.310 62 A C -1.148 176.395 177.584 -0.069 0.000 1.075 62 A CA -0.394 51.432 52.037 -0.352 0.000 0.746 62 A CB 1.624 20.239 19.000 -0.642 0.000 1.277 62 A HN 0.655 nan 8.150 nan 0.000 0.425 63 F N -1.293 118.509 119.950 -0.247 0.000 2.773 63 F HA 0.738 5.263 4.527 -0.004 0.000 0.314 63 F C -0.035 175.757 175.800 -0.015 0.000 1.160 63 F CA -0.392 57.518 58.000 -0.149 0.000 0.920 63 F CB 0.745 39.613 39.000 -0.220 0.000 1.323 63 F HN 0.679 nan 8.300 nan 0.000 0.457 64 T N -1.988 112.674 114.554 0.180 0.000 2.874 64 T HA 0.294 4.642 4.350 -0.004 0.000 0.281 64 T C 0.721 175.597 174.700 0.293 0.000 0.994 64 T CA 0.050 62.239 62.100 0.148 0.000 1.015 64 T CB 1.581 70.518 68.868 0.114 0.000 1.028 64 T HN 0.923 nan 8.240 nan 0.000 0.523 65 Q N 0.297 120.255 119.800 0.263 0.000 2.181 65 Q HA -0.156 4.182 4.340 -0.004 0.000 0.205 65 Q C 1.669 177.803 176.000 0.224 0.000 0.980 65 Q CA 1.897 57.869 55.803 0.282 0.000 0.862 65 Q CB -0.476 28.366 28.738 0.174 0.000 0.905 65 Q HN 0.836 nan 8.270 nan 0.000 0.429 66 E N -0.458 119.847 120.200 0.174 0.000 2.358 66 E HA -0.066 4.282 4.350 -0.004 0.000 0.195 66 E C 1.323 178.017 176.600 0.156 0.000 1.010 66 E CA 0.703 57.188 56.400 0.142 0.000 0.856 66 E CB 0.152 29.912 29.700 0.099 0.000 0.795 66 E HN 0.519 nan 8.360 nan 0.000 0.504 67 Q N -1.127 118.793 119.800 0.200 0.000 2.356 67 Q HA 0.113 4.451 4.340 -0.004 0.000 0.205 67 Q C 1.206 177.277 176.000 0.118 0.000 0.901 67 Q CA -0.131 55.765 55.803 0.155 0.000 0.938 67 Q CB 0.091 28.900 28.738 0.119 0.000 1.081 67 Q HN 0.268 nan 8.270 nan 0.000 0.517 68 F N 1.560 121.547 119.950 0.062 0.000 2.102 68 F HA -0.223 4.302 4.527 -0.004 0.000 0.298 68 F C 2.087 177.802 175.800 -0.143 0.000 1.105 68 F CA 1.629 59.595 58.000 -0.057 0.000 1.239 68 F CB -0.146 38.722 39.000 -0.219 0.000 0.991 68 F HN 0.044 nan 8.300 nan 0.000 0.474 69 A N -0.315 122.531 122.820 0.044 0.000 1.898 69 A HA -0.219 4.099 4.320 -0.004 0.000 0.216 69 A C 1.907 179.432 177.584 -0.098 0.000 1.181 69 A CA 1.978 53.980 52.037 -0.058 0.000 0.620 69 A CB -1.237 17.805 19.000 0.070 0.000 0.819 69 A HN 0.523 nan 8.150 nan 0.000 0.442 70 D N -0.602 119.791 120.400 -0.011 0.000 2.097 70 D HA -0.145 4.493 4.640 -0.004 0.000 0.195 70 D C 1.771 178.123 176.300 0.087 0.000 0.989 70 D CA 1.435 55.481 54.000 0.078 0.000 0.827 70 D CB -0.234 40.663 40.800 0.161 0.000 0.966 70 D HN 0.220 nan 8.370 nan 0.000 0.456 71 L N -0.060 121.084 121.223 -0.132 0.000 2.027 71 L HA -0.033 4.305 4.340 -0.004 0.000 0.206 71 L C 2.322 178.973 176.870 -0.364 0.000 1.074 71 L CA 1.293 55.890 54.840 -0.404 0.000 0.745 71 L CB -0.539 40.852 42.059 -1.113 0.000 0.898 71 L HN 0.028 nan 8.230 nan 0.000 0.433 72 V N -0.074 119.515 119.914 -0.541 0.000 2.427 72 V HA -0.147 3.971 4.120 -0.004 0.000 0.248 72 V C 2.595 178.535 176.094 -0.258 0.000 1.051 72 V CA 1.572 63.560 62.300 -0.519 0.000 1.048 72 V CB -1.520 29.747 31.823 -0.927 0.000 0.666 72 V HN 0.613 nan 8.190 nan 0.000 0.456 73 G N -1.268 107.431 108.800 -0.169 0.000 2.446 73 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.217 73 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.217 73 G C 1.399 176.329 174.900 0.051 0.000 1.168 73 G CA 0.872 45.944 45.100 -0.047 0.000 0.771 73 G HN 0.626 nan 8.290 nan 0.000 0.551 74 W N 1.086 122.337 121.300 -0.082 0.000 2.358 74 W HA 0.035 4.693 4.660 -0.003 0.000 0.303 74 W C 2.390 178.877 176.519 -0.054 0.000 1.208 74 W CA 1.129 58.445 57.345 -0.049 0.000 1.274 74 W CB -0.193 29.291 29.460 0.040 0.000 1.138 74 W HN 0.119 nan 8.180 nan 0.000 0.515 75 L N -0.241 121.127 121.223 0.241 0.000 2.083 75 L HA -0.237 4.101 4.340 -0.004 0.000 0.209 75 L C 2.392 179.251 176.870 -0.019 0.000 1.083 75 L CA 1.742 56.630 54.840 0.081 0.000 0.752 75 L CB -1.294 40.765 42.059 -0.000 0.000 0.899 75 L HN -0.085 nan 8.230 nan 0.000 0.433 76 T N 0.196 114.718 114.554 -0.053 0.000 2.788 76 T HA -0.143 4.205 4.350 -0.004 0.000 0.268 76 T C 1.901 176.631 174.700 0.049 0.000 1.044 76 T CA 1.196 63.281 62.100 -0.024 0.000 1.139 76 T CB -0.150 68.678 68.868 -0.067 0.000 0.867 76 T HN 0.224 nan 8.240 nan 0.000 0.454 77 L N 0.589 121.771 121.223 -0.069 0.000 2.240 77 L HA 0.105 4.443 4.340 -0.004 0.000 0.211 77 L C 1.766 178.512 176.870 -0.207 0.000 1.106 77 L CA 0.758 55.520 54.840 -0.129 0.000 0.793 77 L CB -0.141 41.803 42.059 -0.191 0.000 0.927 77 L HN 0.186 nan 8.230 nan 0.000 0.446 78 N N -1.352 117.170 118.700 -0.296 0.000 2.159 78 N HA 0.006 4.744 4.740 -0.004 0.000 0.217 78 N C 1.280 176.646 175.510 -0.239 0.000 1.223 78 N CA 0.114 52.905 53.050 -0.432 0.000 0.896 78 N CB 0.241 38.127 38.487 -1.003 0.000 1.064 78 N HN 0.519 nan 8.380 nan 0.000 0.518 79 H N -0.694 118.272 119.070 -0.173 0.000 2.524 79 H HA 0.254 4.807 4.556 -0.004 0.000 0.282 79 H C 1.440 176.761 175.328 -0.012 0.000 1.016 79 H CA 0.875 56.886 56.048 -0.060 0.000 1.270 79 H CB 0.017 29.770 29.762 -0.016 0.000 1.394 79 H HN 0.087 nan 8.280 nan 0.000 0.568 80 G N 0.857 109.357 108.800 -0.500 0.000 2.591 80 G HA2 -0.432 3.526 3.960 -0.004 0.000 0.298 80 G HA3 -0.432 3.526 3.960 -0.004 0.000 0.298 80 G C 1.094 175.717 174.900 -0.462 0.000 1.195 80 G CA 0.981 45.853 45.100 -0.379 0.000 0.989 80 G HN 1.111 nan 8.290 nan 0.000 0.551 81 A N -0.265 122.484 122.820 -0.118 0.000 2.379 81 A HA 0.670 4.988 4.320 -0.004 0.000 0.236 81 A C 0.864 178.563 177.584 0.192 0.000 1.272 81 A CA 0.252 52.313 52.037 0.040 0.000 0.886 81 A CB -0.177 18.863 19.000 0.067 0.000 0.962 81 A HN 0.676 nan 8.150 nan 0.000 0.504 82 L N 1.444 122.812 121.223 0.242 0.000 2.265 82 L HA 0.268 4.605 4.340 -0.004 0.000 0.288 82 L C -0.792 176.344 176.870 0.443 0.000 1.058 82 L CA -0.810 54.233 54.840 0.337 0.000 0.809 82 L CB 0.918 43.153 42.059 0.294 0.000 1.179 82 L HN 0.138 nan 8.230 nan 0.000 0.429 83 D N 4.511 125.150 120.400 0.398 0.000 2.345 83 D HA 0.408 5.046 4.640 -0.004 0.000 0.247 83 D C -0.108 176.305 176.300 0.188 0.000 1.108 83 D CA 0.329 54.550 54.000 0.369 0.000 0.894 83 D CB 1.845 42.961 40.800 0.526 0.000 1.203 83 D HN 0.269 nan 8.370 nan 0.000 0.430 84 I N 2.116 122.747 120.570 0.103 0.000 2.447 84 I HA 0.191 4.359 4.170 -0.004 0.000 0.287 84 I C -0.582 175.462 176.117 -0.123 0.000 1.023 84 I CA -1.062 60.192 61.300 -0.076 0.000 1.083 84 I CB 1.513 39.452 38.000 -0.102 0.000 1.245 84 I HN 0.136 nan 8.210 nan 0.000 0.434 85 F N 8.284 127.878 119.950 -0.592 0.000 2.404 85 F HA 0.689 5.214 4.527 -0.004 0.000 0.345 85 F C -1.275 174.286 175.800 -0.399 0.000 1.110 85 F CA -0.609 56.827 58.000 -0.940 0.000 1.130 85 F CB 0.735 39.094 39.000 -1.069 0.000 1.129 85 F HN 0.193 nan 8.300 nan 0.000 0.500 86 L N 6.075 126.831 121.223 -0.777 0.000 2.388 86 L HA 0.583 4.921 4.340 -0.004 0.000 0.264 86 L C -1.123 175.440 176.870 -0.512 0.000 0.998 86 L CA -0.710 53.820 54.840 -0.516 0.000 0.817 86 L CB 2.304 44.305 42.059 -0.096 0.000 1.338 86 L HN 0.818 nan 8.230 nan 0.000 0.414 87 H N -0.340 118.501 119.070 -0.382 0.000 3.064 87 H HA 0.693 5.247 4.556 -0.003 0.000 0.352 87 H C -3.150 171.928 175.328 -0.417 0.000 1.260 87 H CA -1.990 53.858 56.048 -0.332 0.000 1.160 87 H CB 2.004 31.437 29.762 -0.548 0.000 1.879 87 H HN 0.295 nan 8.280 nan 0.000 0.544 88 P HA 0.110 nan 4.420 nan 0.000 0.277 88 P C -0.741 176.278 177.300 -0.468 0.000 1.240 88 P CA -0.396 62.033 63.100 -1.118 0.000 0.798 88 P CB 1.069 32.026 31.700 -1.238 0.000 0.979 89 N N 0.929 119.369 118.700 -0.434 0.000 2.501 89 N HA 0.168 4.905 4.740 -0.004 0.000 0.245 89 N C 0.454 175.840 175.510 -0.206 0.000 0.974 89 N CA -0.292 52.634 53.050 -0.208 0.000 0.941 89 N CB 0.188 38.589 38.487 -0.143 0.000 1.122 89 N HN 0.318 nan 8.380 nan 0.000 0.507 90 T N -0.078 114.386 114.554 -0.150 0.000 3.085 90 T HA 0.319 4.667 4.350 -0.004 0.000 0.264 90 T C 1.080 175.733 174.700 -0.077 0.000 1.019 90 T CA 0.256 62.281 62.100 -0.126 0.000 0.910 90 T CB -0.107 68.686 68.868 -0.124 0.000 1.059 90 T HN 0.565 nan 8.240 nan 0.000 0.542 91 G N 1.181 109.945 108.800 -0.060 0.000 2.175 91 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.244 91 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.244 91 G C -0.254 174.628 174.900 -0.029 0.000 0.982 91 G CA 0.047 45.124 45.100 -0.038 0.000 0.641 91 G HN 0.688 nan 8.290 nan 0.000 0.527 92 D N 0.137 120.521 120.400 -0.027 0.000 2.378 92 D HA 0.690 5.328 4.640 -0.004 0.000 0.265 92 D C 1.325 177.626 176.300 0.003 0.000 1.229 92 D CA 0.473 54.462 54.000 -0.018 0.000 0.914 92 D CB 0.616 41.401 40.800 -0.024 0.000 1.140 92 D HN 0.370 nan 8.370 nan 0.000 0.516 93 A N 3.191 126.017 122.820 0.011 0.000 1.908 93 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 93 A C 1.897 179.526 177.584 0.075 0.000 1.181 93 A CA 1.123 53.197 52.037 0.061 0.000 0.627 93 A CB -0.350 18.639 19.000 -0.019 0.000 0.818 93 A HN 0.539 nan 8.150 nan 0.000 0.445 94 L N -0.204 121.010 121.223 -0.016 0.000 2.027 94 L HA -0.100 4.238 4.340 -0.004 0.000 0.206 94 L C 2.449 179.334 176.870 0.024 0.000 1.074 94 L CA 2.449 57.273 54.840 -0.026 0.000 0.745 94 L CB -0.672 41.360 42.059 -0.046 0.000 0.898 94 L HN 0.470 nan 8.230 nan 0.000 0.433 95 R N -0.592 119.916 120.500 0.013 0.000 2.083 95 R HA -0.183 4.154 4.340 -0.004 0.000 0.237 95 R C 1.912 178.225 176.300 0.022 0.000 1.137 95 R CA 1.958 58.063 56.100 0.009 0.000 0.951 95 R CB -0.366 29.927 30.300 -0.011 0.000 0.851 95 R HN 0.442 nan 8.270 nan 0.000 0.434 96 D N -0.519 119.894 120.400 0.022 0.000 2.117 96 D HA -0.148 4.490 4.640 -0.004 0.000 0.197 96 D C 1.839 178.126 176.300 -0.023 0.000 0.987 96 D CA 1.480 55.472 54.000 -0.014 0.000 0.829 96 D CB -0.360 40.426 40.800 -0.024 0.000 0.961 96 D HN 0.455 nan 8.370 nan 0.000 0.460 97 H N -0.260 118.753 119.070 -0.094 0.000 2.403 97 H HA 0.122 4.676 4.556 -0.004 0.000 0.298 97 H C 2.088 177.455 175.328 0.066 0.000 1.059 97 H CA 0.895 56.937 56.048 -0.010 0.000 1.363 97 H CB 0.201 29.908 29.762 -0.093 0.000 1.410 97 H HN -0.030 nan 8.280 nan 0.000 0.528 98 R N 0.308 120.898 120.500 0.151 0.000 2.073 98 R HA -0.089 4.249 4.340 -0.004 0.000 0.229 98 R C 0.493 176.859 176.300 0.110 0.000 1.120 98 R CA 1.760 57.925 56.100 0.107 0.000 0.967 98 R CB 0.339 30.671 30.300 0.054 0.000 0.862 98 R HN 0.271 nan 8.270 nan 0.000 0.436 99 D N -1.448 119.003 120.400 0.084 0.000 2.449 99 D HA 0.138 4.776 4.640 -0.004 0.000 0.210 99 D C 0.006 176.350 176.300 0.073 0.000 1.094 99 D CA 0.461 54.500 54.000 0.065 0.000 0.846 99 D CB 1.365 42.179 40.800 0.023 0.000 1.003 99 D HN 0.253 nan 8.370 nan 0.000 0.504 100 A N 0.376 123.245 122.820 0.082 0.000 2.676 100 A HA 0.637 4.955 4.320 -0.004 0.000 0.297 100 A C 0.599 178.265 177.584 0.137 0.000 1.132 100 A CA -0.316 51.765 52.037 0.074 0.000 0.972 100 A CB 0.037 19.028 19.000 -0.014 0.000 1.197 100 A HN 0.064 nan 8.150 nan 0.000 0.524 101 A N 0.085 123.040 122.820 0.224 0.000 2.440 101 A HA 0.570 4.888 4.320 -0.004 0.000 0.251 101 A C -0.077 177.632 177.584 0.209 0.000 1.089 101 A CA 0.189 52.406 52.037 0.301 0.000 0.779 101 A CB 0.260 19.561 19.000 0.502 0.000 1.022 101 A HN 0.644 nan 8.150 nan 0.000 0.492 102 V N 1.438 121.362 119.914 0.016 0.000 2.735 102 V HA 0.579 4.697 4.120 -0.004 0.000 0.310 102 V C -1.118 174.858 176.094 -0.196 0.000 1.061 102 V CA -0.404 61.929 62.300 0.055 0.000 0.913 102 V CB 1.774 33.675 31.823 0.131 0.000 1.005 102 V HN 0.976 nan 8.190 nan 0.000 0.428 103 W N 3.442 124.828 121.300 0.144 0.000 2.900 103 W HA 0.692 5.350 4.660 -0.003 0.000 0.336 103 W C -0.631 175.884 176.519 -0.007 0.000 1.064 103 W CA -0.392 57.016 57.345 0.105 0.000 1.237 103 W CB 1.600 31.148 29.460 0.147 0.000 1.391 103 W HN 0.330 nan 8.180 nan 0.000 0.468 104 I N 4.489 125.125 120.570 0.110 0.000 2.312 104 I HA 0.572 4.740 4.170 -0.004 0.000 0.291 104 I C 0.984 177.033 176.117 -0.113 0.000 1.031 104 I CA 0.623 61.843 61.300 -0.132 0.000 1.293 104 I CB 0.344 38.126 38.000 -0.364 0.000 1.403 104 I HN 0.795 nan 8.210 nan 0.000 0.484 105 G N 5.625 114.375 108.800 -0.083 0.000 3.050 105 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.234 105 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.234 105 G C -0.524 174.241 174.900 -0.226 0.000 1.521 105 G CA -0.518 44.554 45.100 -0.047 0.000 1.090 105 G HN 0.626 nan 8.290 nan 0.000 0.556 106 H N 0.775 119.934 119.070 0.147 0.000 2.569 106 H HA 0.708 5.262 4.556 -0.004 0.000 0.357 106 H C 0.576 175.803 175.328 -0.168 0.000 1.153 106 H CA -0.000 56.041 56.048 -0.012 0.000 1.193 106 H CB 1.758 31.467 29.762 -0.088 0.000 1.602 106 H HN 0.759 nan 8.280 nan 0.000 0.523 107 S N 1.857 117.321 115.700 -0.393 0.000 2.592 107 S HA 0.298 4.766 4.470 -0.004 0.000 0.271 107 S C -0.368 173.590 174.600 -1.070 0.000 1.326 107 S CA -0.650 56.781 58.200 -1.281 0.000 1.024 107 S CB 0.663 63.258 63.200 -1.008 0.000 0.921 107 S HN 0.672 nan 8.310 nan 0.000 0.527 108 H N -0.149 118.019 119.070 -1.503 0.000 2.797 108 H HA 0.399 4.954 4.556 -0.003 0.000 0.372 108 H C -0.434 174.711 175.328 -0.304 0.000 1.168 108 H CA -0.716 54.983 56.048 -0.582 0.000 1.163 108 H CB 1.659 31.297 29.762 -0.207 0.000 1.778 108 H HN 0.834 nan 8.280 nan 0.000 0.551 109 E N 1.783 121.975 120.200 -0.013 0.000 2.366 109 E HA 0.253 4.601 4.350 -0.004 0.000 0.266 109 E C -0.899 175.750 176.600 0.081 0.000 1.051 109 E CA -0.381 56.036 56.400 0.028 0.000 0.884 109 E CB 0.776 30.471 29.700 -0.009 0.000 1.006 109 E HN 0.319 nan 8.360 nan 0.000 0.417 110 L N 2.604 123.855 121.223 0.047 0.000 2.322 110 L HA 0.358 4.696 4.340 -0.004 0.000 0.269 110 L C -0.388 176.446 176.870 -0.059 0.000 1.012 110 L CA -1.219 53.610 54.840 -0.018 0.000 0.815 110 L CB 1.901 43.917 42.059 -0.073 0.000 1.295 110 L HN 0.349 nan 8.230 nan 0.000 0.438 111 V N 3.412 123.263 119.914 -0.106 0.000 2.222 111 V HA 0.082 4.200 4.120 -0.004 0.000 0.253 111 V C 1.256 177.268 176.094 -0.137 0.000 1.210 111 V CA -0.041 62.196 62.300 -0.106 0.000 1.079 111 V CB 0.066 31.826 31.823 -0.105 0.000 1.265 111 V HN 0.648 nan 8.190 nan 0.000 0.494 112 L N 2.417 123.573 121.223 -0.111 0.000 2.191 112 L HA -0.134 4.204 4.340 -0.004 0.000 0.212 112 L C 2.627 179.418 176.870 -0.130 0.000 1.103 112 L CA 1.530 56.291 54.840 -0.132 0.000 0.769 112 L CB -0.417 41.594 42.059 -0.081 0.000 0.908 112 L HN 0.795 nan 8.230 nan 0.000 0.438 113 S N 0.229 115.869 115.700 -0.099 0.000 2.440 113 S HA -0.168 4.299 4.470 -0.004 0.000 0.238 113 S C 2.072 176.610 174.600 -0.103 0.000 1.010 113 S CA 0.836 58.983 58.200 -0.088 0.000 0.972 113 S CB -0.404 62.756 63.200 -0.066 0.000 0.774 113 S HN 0.380 nan 8.310 nan 0.000 0.501 114 A N 1.232 123.974 122.820 -0.129 0.000 2.121 114 A HA 0.320 4.638 4.320 -0.004 0.000 0.218 114 A C 1.190 178.682 177.584 -0.153 0.000 1.154 114 A CA 0.356 52.312 52.037 -0.135 0.000 0.679 114 A CB -0.538 18.368 19.000 -0.156 0.000 0.795 114 A HN 0.568 nan 8.150 nan 0.000 0.458 115 L N 0.000 121.110 121.223 -0.189 0.000 2.949 115 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 115 L CA 0.000 54.719 54.840 -0.201 0.000 0.813 115 L CB 0.000 41.892 42.059 -0.279 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502