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 1a6u_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PDHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHWVFG DATA SEQUENCE GGTKLTVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.519 177.584 -0.109 0.000 1.274 2 A CA 0.000 51.866 52.037 -0.285 0.000 0.836 2 A CB 0.000 18.532 19.000 -0.780 0.000 0.831 3 V N 1.462 121.346 119.914 -0.050 0.000 2.417 3 V HA 0.576 4.711 4.120 0.024 0.000 0.291 3 V C -0.163 175.980 176.094 0.081 0.000 1.024 3 V CA -0.644 61.673 62.300 0.028 0.000 0.861 3 V CB 1.456 33.291 31.823 0.019 0.000 0.985 3 V HN 0.759 nan 8.190 nan 0.000 0.436 4 V N 4.134 124.122 119.914 0.124 0.000 2.398 4 V HA 0.515 4.650 4.120 0.024 0.000 0.286 4 V C 0.260 176.426 176.094 0.120 0.000 1.026 4 V CA -0.102 62.283 62.300 0.142 0.000 0.868 4 V CB 1.926 33.851 31.823 0.171 0.000 0.982 4 V HN 0.979 nan 8.190 nan 0.000 0.443 5 T N 5.633 120.250 114.554 0.106 0.000 2.841 5 T HA 0.597 4.961 4.350 0.024 0.000 0.283 5 T C -0.613 174.152 174.700 0.108 0.000 1.000 5 T CA -0.568 61.592 62.100 0.099 0.000 0.977 5 T CB 1.633 70.549 68.868 0.081 0.000 0.979 5 T HN 0.700 nan 8.240 nan 0.000 0.446 6 Q N 1.227 121.094 119.800 0.112 0.000 2.433 6 Q HA 0.458 4.813 4.340 0.024 0.000 0.279 6 Q C -0.868 175.194 176.000 0.105 0.000 1.105 6 Q CA -1.171 54.712 55.803 0.133 0.000 0.815 6 Q CB 1.948 30.778 28.738 0.154 0.000 1.403 6 Q HN 0.516 nan 8.270 nan 0.000 0.435 7 E N 0.464 120.727 120.200 0.104 0.000 2.413 7 E HA -0.067 4.297 4.350 0.024 0.000 0.263 7 E C 0.590 177.228 176.600 0.062 0.000 1.015 7 E CA 0.401 56.844 56.400 0.073 0.000 0.916 7 E CB 0.573 30.311 29.700 0.064 0.000 0.947 7 E HN 0.669 nan 8.360 nan 0.000 0.440 8 S N 1.561 117.289 115.700 0.047 0.000 2.414 8 S HA 0.176 4.660 4.470 0.024 0.000 0.227 8 S C 0.699 175.316 174.600 0.029 0.000 1.022 8 S CA 0.267 58.488 58.200 0.036 0.000 0.958 8 S CB 0.253 63.473 63.200 0.034 0.000 0.797 8 S HN 0.565 nan 8.310 nan 0.000 0.493 9 A N 0.104 122.943 122.820 0.033 0.000 2.589 9 A HA 0.746 5.080 4.320 0.024 0.000 0.296 9 A C -1.406 176.195 177.584 0.029 0.000 1.062 9 A CA -0.846 51.210 52.037 0.031 0.000 0.686 9 A CB 0.976 19.991 19.000 0.024 0.000 1.282 9 A HN 0.339 nan 8.150 nan 0.000 0.404 10 L N 0.600 121.840 121.223 0.028 0.000 2.393 10 L HA 0.841 5.196 4.340 0.024 0.000 0.260 10 L C -0.232 176.645 176.870 0.012 0.000 1.002 10 L CA -0.665 54.184 54.840 0.014 0.000 0.818 10 L CB 2.676 44.736 42.059 0.003 0.000 1.369 10 L HN 0.821 nan 8.230 nan 0.000 0.412 11 T N -0.290 114.265 114.554 0.002 0.000 2.881 11 T HA 0.610 4.974 4.350 0.024 0.000 0.290 11 T C -0.871 173.823 174.700 -0.012 0.000 1.000 11 T CA -0.215 61.885 62.100 0.001 0.000 0.978 11 T CB 1.832 70.702 68.868 0.004 0.000 0.997 11 T HN 0.729 nan 8.240 nan 0.000 0.443 12 T N 1.783 116.328 114.554 -0.015 0.000 2.831 12 T HA 0.813 5.177 4.350 0.024 0.000 0.287 12 T C -0.942 173.744 174.700 -0.022 0.000 1.070 12 T CA -0.302 61.782 62.100 -0.028 0.000 1.010 12 T CB 1.482 70.322 68.868 -0.048 0.000 1.264 12 T HN 1.035 nan 8.240 nan 0.000 0.532 13 S N 1.331 117.014 115.700 -0.029 0.000 2.568 13 S HA 0.755 5.240 4.470 0.024 0.000 0.293 13 S C -3.149 171.432 174.600 -0.031 0.000 1.089 13 S CA -1.579 56.607 58.200 -0.024 0.000 0.945 13 S CB 1.376 64.563 63.200 -0.021 0.000 1.077 13 S HN 0.509 nan 8.310 nan 0.000 0.485 14 P HA 0.297 nan 4.420 nan 0.000 0.262 14 P C 1.087 178.367 177.300 -0.035 0.000 1.199 14 P CA 1.365 64.448 63.100 -0.028 0.000 0.763 14 P CB 0.202 31.892 31.700 -0.017 0.000 0.790 15 G N 2.123 110.894 108.800 -0.047 0.000 2.254 15 G HA2 -0.206 3.769 3.960 0.024 0.000 0.225 15 G HA3 -0.206 3.769 3.960 0.024 0.000 0.225 15 G C 0.218 175.081 174.900 -0.061 0.000 1.003 15 G CA -0.377 44.693 45.100 -0.050 0.000 0.622 15 G HN 0.522 nan 8.290 nan 0.000 0.507 16 E N 0.802 120.965 120.200 -0.061 0.000 2.392 16 E HA 0.452 4.816 4.350 0.024 0.000 0.256 16 E C -0.182 176.362 176.600 -0.094 0.000 1.145 16 E CA 0.491 56.851 56.400 -0.067 0.000 0.929 16 E CB 0.476 30.142 29.700 -0.058 0.000 0.998 16 E HN 0.167 nan 8.360 nan 0.000 0.442 17 T N 1.021 115.519 114.554 -0.093 0.000 2.824 17 T HA 0.417 4.782 4.350 0.024 0.000 0.280 17 T C -0.881 173.749 174.700 -0.117 0.000 0.995 17 T CA -0.532 61.498 62.100 -0.117 0.000 1.009 17 T CB 1.321 70.131 68.868 -0.097 0.000 0.955 17 T HN 0.157 nan 8.240 nan 0.000 0.452 18 V N 2.959 122.782 119.914 -0.152 0.000 2.925 18 V HA 0.732 4.867 4.120 0.024 0.000 0.311 18 V C -0.994 174.996 176.094 -0.173 0.000 1.104 18 V CA -0.351 61.863 62.300 -0.143 0.000 0.954 18 V CB 2.685 34.422 31.823 -0.144 0.000 1.022 18 V HN 0.960 nan 8.190 nan 0.000 0.427 19 T N 7.023 121.493 114.554 -0.140 0.000 2.848 19 T HA 0.719 5.083 4.350 0.024 0.000 0.285 19 T C -1.146 173.478 174.700 -0.128 0.000 0.995 19 T CA -0.290 61.718 62.100 -0.154 0.000 0.970 19 T CB 1.261 70.064 68.868 -0.108 0.000 0.976 19 T HN 0.416 nan 8.240 nan 0.000 0.441 20 L N 3.172 124.286 121.223 -0.180 0.000 2.334 20 L HA 0.768 5.123 4.340 0.024 0.000 0.273 20 L C 0.848 177.729 176.870 0.019 0.000 1.013 20 L CA -0.596 54.198 54.840 -0.076 0.000 0.816 20 L CB 1.686 43.689 42.059 -0.094 0.000 1.278 20 L HN 0.814 nan 8.230 nan 0.000 0.431 21 T N -2.191 112.472 114.554 0.181 0.000 2.926 21 T HA 0.691 5.056 4.350 0.024 0.000 0.289 21 T C -0.821 174.112 174.700 0.388 0.000 1.054 21 T CA -0.789 61.477 62.100 0.276 0.000 1.015 21 T CB 1.775 70.734 68.868 0.151 0.000 1.167 21 T HN 0.664 nan 8.240 nan 0.000 0.526 22 c N 2.535 121.335 118.600 0.334 0.000 2.522 22 c HA 0.776 5.361 4.570 0.024 0.000 0.344 22 c C -0.402 173.773 174.090 0.142 0.000 1.104 22 c CA -0.663 55.779 56.329 0.190 0.000 1.317 22 c CB -0.391 42.148 42.510 0.049 0.000 1.896 22 c HN 1.240 nan 8.230 nan 0.000 0.443 23 R N 3.542 124.112 120.500 0.116 0.000 2.711 23 R HA 0.835 5.190 4.340 0.024 0.000 0.284 23 R C -0.796 175.569 176.300 0.108 0.000 0.968 23 R CA -0.240 55.921 56.100 0.102 0.000 0.924 23 R CB 1.704 32.057 30.300 0.088 0.000 1.162 23 R HN 0.538 nan 8.270 nan 0.000 0.465 24 S N 0.851 116.618 115.700 0.111 0.000 2.472 24 S HA 0.144 4.628 4.470 0.024 0.000 0.303 24 S C 0.717 175.367 174.600 0.084 0.000 1.099 24 S CA -0.686 57.600 58.200 0.142 0.000 1.077 24 S CB 1.765 65.086 63.200 0.201 0.000 1.031 24 S HN 0.738 nan 8.310 nan 0.000 0.487 25 S N 2.349 118.082 115.700 0.055 0.000 2.382 25 S HA -0.108 4.377 4.470 0.024 0.000 0.228 25 S C 1.782 176.376 174.600 -0.010 0.000 1.027 25 S CA 2.158 60.363 58.200 0.008 0.000 0.991 25 S CB -0.517 62.663 63.200 -0.033 0.000 0.823 25 S HN 0.953 nan 8.310 nan 0.000 0.469 26 T N -2.051 112.492 114.554 -0.018 0.000 3.086 26 T HA 0.589 4.953 4.350 0.024 0.000 0.250 26 T C 0.715 175.422 174.700 0.013 0.000 1.074 26 T CA 0.487 62.571 62.100 -0.027 0.000 0.988 26 T CB 0.461 69.282 68.868 -0.077 0.000 0.988 26 T HN 0.617 nan 8.240 nan 0.000 0.530 27 G N 0.528 109.351 108.800 0.038 0.000 2.350 27 G HA2 0.459 4.434 3.960 0.024 0.000 0.282 27 G HA3 0.459 4.434 3.960 0.024 0.000 0.282 27 G C -0.975 173.955 174.900 0.050 0.000 1.314 27 G CA -0.518 44.603 45.100 0.036 0.000 0.915 27 G HN 0.625 nan 8.290 nan 0.000 0.499 28 A N -0.955 121.887 122.820 0.037 0.000 2.386 28 A HA 0.621 4.955 4.320 0.024 0.000 0.248 28 A C 0.480 178.085 177.584 0.034 0.000 1.082 28 A CA 0.035 52.093 52.037 0.035 0.000 0.789 28 A CB 0.700 19.713 19.000 0.021 0.000 1.025 28 A HN 1.622 nan 8.150 nan 0.000 0.490 29 V N 2.434 122.368 119.914 0.033 0.000 2.461 29 V HA 0.468 4.603 4.120 0.024 0.000 0.275 29 V C 0.864 176.951 176.094 -0.013 0.000 1.047 29 V CA 0.491 62.797 62.300 0.011 0.000 0.955 29 V CB 0.793 32.636 31.823 0.033 0.000 0.988 29 V HN 1.163 nan 8.190 nan 0.000 0.471 30 T N 0.158 114.679 114.554 -0.055 0.000 2.910 30 T HA 0.291 4.656 4.350 0.024 0.000 0.287 30 T C 1.313 175.931 174.700 -0.136 0.000 1.050 30 T CA 0.150 62.206 62.100 -0.073 0.000 1.011 30 T CB 1.544 70.369 68.868 -0.072 0.000 1.195 30 T HN 0.690 nan 8.240 nan 0.000 0.540 31 T N -1.380 113.088 114.554 -0.144 0.000 2.822 31 T HA -0.147 4.217 4.350 0.024 0.000 0.270 31 T C 2.002 176.385 174.700 -0.530 0.000 1.064 31 T CA 1.644 63.609 62.100 -0.225 0.000 1.131 31 T CB -0.854 67.927 68.868 -0.144 0.000 0.858 31 T HN 0.611 nan 8.240 nan 0.000 0.483 32 S N 1.311 116.750 115.700 -0.435 0.000 2.537 32 S HA -0.019 4.465 4.470 0.024 0.000 0.240 32 S C 1.582 175.876 174.600 -0.511 0.000 0.981 32 S CA 0.887 58.777 58.200 -0.516 0.000 0.948 32 S CB -0.793 62.279 63.200 -0.214 0.000 0.759 32 S HN 0.735 nan 8.310 nan 0.000 0.531 33 N N -0.458 117.986 118.700 -0.427 0.000 2.325 33 N HA 0.171 4.925 4.740 0.024 0.000 0.182 33 N C -0.730 174.735 175.510 -0.076 0.000 1.088 33 N CA 0.004 52.893 53.050 -0.268 0.000 0.879 33 N CB 0.109 38.436 38.487 -0.267 0.000 0.983 33 N HN 0.301 nan 8.380 nan 0.000 0.471 34 Y N -0.288 120.017 120.300 0.008 0.000 3.108 34 Y HA -0.285 4.280 4.550 0.026 0.000 0.208 34 Y C 0.466 176.468 175.900 0.170 0.000 1.245 34 Y CA -0.298 57.842 58.100 0.067 0.000 1.171 34 Y CB -2.576 35.890 38.460 0.011 0.000 1.331 34 Y HN 0.036 nan 8.280 nan 0.000 0.534 35 A N 1.060 123.986 122.820 0.177 0.000 2.580 35 A HA 0.151 4.486 4.320 0.024 0.000 0.244 35 A C 0.644 178.305 177.584 0.130 0.000 1.045 35 A CA 0.294 52.401 52.037 0.116 0.000 0.761 35 A CB 0.067 19.128 19.000 0.102 0.000 0.962 35 A HN 0.525 nan 8.150 nan 0.000 0.512 36 N N 1.129 119.821 118.700 -0.014 0.000 2.319 36 N HA 0.498 5.253 4.740 0.024 0.000 0.305 36 N C -1.635 173.729 175.510 -0.243 0.000 1.103 36 N CA -0.116 52.913 53.050 -0.034 0.000 0.815 36 N CB 1.495 39.904 38.487 -0.131 0.000 1.288 36 N HN 0.708 nan 8.380 nan 0.000 0.493 37 W N 1.178 122.554 121.300 0.127 0.000 2.600 37 W HA 0.520 5.196 4.660 0.027 0.000 0.325 37 W C -0.506 176.135 176.519 0.204 0.000 1.034 37 W CA -0.577 56.884 57.345 0.194 0.000 1.226 37 W CB 1.329 30.903 29.460 0.190 0.000 1.379 37 W HN -0.037 nan 8.180 nan 0.000 0.466 38 V N 3.055 123.250 119.914 0.469 0.000 2.680 38 V HA 0.401 4.536 4.120 0.024 0.000 0.309 38 V C -0.445 175.873 176.094 0.374 0.000 1.052 38 V CA -1.152 61.385 62.300 0.395 0.000 0.908 38 V CB 1.835 33.909 31.823 0.418 0.000 1.001 38 V HN 0.481 nan 8.190 nan 0.000 0.431 39 Q N 2.827 122.726 119.800 0.165 0.000 2.307 39 Q HA 0.430 4.784 4.340 0.024 0.000 0.262 39 Q C -0.775 175.069 176.000 -0.260 0.000 0.961 39 Q CA -0.378 55.337 55.803 -0.146 0.000 0.882 39 Q CB 1.655 30.286 28.738 -0.179 0.000 1.264 39 Q HN 0.840 nan 8.270 nan 0.000 0.446 40 E N 4.136 124.080 120.200 -0.426 0.000 2.129 40 E HA 0.249 4.614 4.350 0.024 0.000 0.268 40 E C -1.041 175.313 176.600 -0.411 0.000 0.900 40 E CA -0.689 55.298 56.400 -0.689 0.000 0.755 40 E CB 0.834 30.014 29.700 -0.867 0.000 1.117 40 E HN 0.286 nan 8.360 nan 0.000 0.410 41 K N 3.921 124.130 120.400 -0.318 0.000 2.123 41 K HA 0.419 4.754 4.320 0.024 0.000 0.248 41 K C -2.452 174.070 176.600 -0.131 0.000 0.969 41 K CA -2.529 53.650 56.287 -0.180 0.000 0.882 41 K CB 1.048 33.476 32.500 -0.120 0.000 1.080 41 K HN 0.473 nan 8.250 nan 0.000 0.441 42 P HA -0.135 nan 4.420 nan 0.000 0.256 42 P C -0.646 176.623 177.300 -0.052 0.000 1.173 42 P CA 0.668 63.736 63.100 -0.053 0.000 0.768 42 P CB 0.087 31.765 31.700 -0.037 0.000 0.758 43 D N 3.396 123.769 120.400 -0.044 0.000 2.990 43 D HA -0.182 4.472 4.640 0.024 0.000 0.245 43 D C 0.233 176.513 176.300 -0.034 0.000 1.120 43 D CA 1.325 55.283 54.000 -0.070 0.000 0.838 43 D CB -1.396 39.329 40.800 -0.125 0.000 1.000 43 D HN 0.888 nan 8.370 nan 0.000 0.420 44 H N -3.263 115.788 119.070 -0.032 0.000 2.826 44 H HA -0.200 4.371 4.556 0.026 0.000 0.306 44 H C -0.786 174.576 175.328 0.058 0.000 1.235 44 H CA 0.729 56.794 56.048 0.029 0.000 1.150 44 H CB -1.981 27.850 29.762 0.114 0.000 1.409 44 H HN 0.274 nan 8.280 nan 0.000 0.420 45 L N 1.078 122.316 121.223 0.025 0.000 2.259 45 L HA 0.544 4.899 4.340 0.024 0.000 0.288 45 L C -0.851 175.950 176.870 -0.116 0.000 1.051 45 L CA -0.371 54.480 54.840 0.019 0.000 0.824 45 L CB -0.006 42.037 42.059 -0.026 0.000 1.206 45 L HN 0.318 nan 8.230 nan 0.000 0.429 46 F N 2.779 122.729 119.950 0.000 0.000 2.420 46 F HA 0.599 5.143 4.527 0.028 0.000 0.342 46 F C 0.642 176.432 175.800 -0.018 0.000 1.113 46 F CA -0.382 57.608 58.000 -0.016 0.000 1.059 46 F CB 1.941 40.911 39.000 -0.050 0.000 1.128 46 F HN 0.502 nan 8.300 nan 0.000 0.475 47 T N 0.338 114.962 114.554 0.117 0.000 2.848 47 T HA 0.716 5.080 4.350 0.024 0.000 0.285 47 T C -0.001 174.753 174.700 0.089 0.000 0.995 47 T CA -0.886 61.255 62.100 0.069 0.000 0.970 47 T CB 1.433 70.303 68.868 0.003 0.000 0.976 47 T HN 0.802 nan 8.240 nan 0.000 0.441 48 G N 1.593 110.436 108.800 0.072 0.000 2.483 48 G HA2 0.523 4.498 3.960 0.024 0.000 0.248 48 G HA3 0.523 4.498 3.960 0.024 0.000 0.248 48 G C 0.281 175.218 174.900 0.061 0.000 1.248 48 G CA -0.744 44.403 45.100 0.079 0.000 0.838 48 G HN 0.820 nan 8.290 nan 0.000 0.566 49 L N 0.870 122.154 121.223 0.102 0.000 2.694 49 L HA 0.407 4.762 4.340 0.024 0.000 0.228 49 L C 0.076 176.998 176.870 0.087 0.000 1.048 49 L CA 0.229 55.098 54.840 0.048 0.000 0.887 49 L CB 0.278 42.363 42.059 0.043 0.000 1.265 49 L HN 0.296 nan 8.230 nan 0.000 0.492 50 I N -0.272 120.405 120.570 0.180 0.000 2.722 50 I HA 0.577 4.762 4.170 0.024 0.000 0.295 50 I C -0.409 175.829 176.117 0.201 0.000 1.161 50 I CA -0.261 61.162 61.300 0.205 0.000 1.032 50 I CB 1.705 39.897 38.000 0.320 0.000 1.244 50 I HN -0.019 nan 8.210 nan 0.000 0.421 51 G N 1.558 110.451 108.800 0.155 0.000 2.680 51 G HA2 0.564 4.538 3.960 0.024 0.000 0.290 51 G HA3 0.564 4.538 3.960 0.024 0.000 0.290 51 G C 0.152 175.151 174.900 0.164 0.000 1.355 51 G CA -0.361 44.818 45.100 0.132 0.000 0.903 51 G HN 1.029 nan 8.290 nan 0.000 0.474 52 G N -0.280 108.647 108.800 0.212 0.000 2.395 52 G HA2 0.031 4.006 3.960 0.024 0.000 0.292 52 G HA3 0.031 4.006 3.960 0.024 0.000 0.292 52 G C 1.175 176.190 174.900 0.191 0.000 0.953 52 G CA 1.281 46.541 45.100 0.268 0.000 1.207 52 G HN 1.936 nan 8.290 nan 0.000 0.503 53 T N -1.595 113.075 114.554 0.194 0.000 10.032 53 T HA -0.404 3.961 4.350 0.024 0.000 0.416 53 T C 1.428 176.239 174.700 0.186 0.000 1.463 53 T CA 2.759 64.969 62.100 0.184 0.000 2.454 53 T CB -1.148 67.786 68.868 0.111 0.000 2.943 53 T HN 1.750 nan 8.240 nan 0.000 1.158 54 N N -1.027 117.760 118.700 0.145 0.000 2.162 54 N HA 0.064 4.818 4.740 0.024 0.000 0.232 54 N C -1.037 174.531 175.510 0.096 0.000 1.361 54 N CA -0.561 52.558 53.050 0.115 0.000 0.786 54 N CB 0.582 39.117 38.487 0.080 0.000 1.290 54 N HN 0.162 nan 8.380 nan 0.000 0.505 55 N N 2.179 120.942 118.700 0.105 0.000 2.437 55 N HA 0.109 4.864 4.740 0.024 0.000 0.243 55 N C -0.554 175.004 175.510 0.080 0.000 1.041 55 N CA -0.170 52.929 53.050 0.081 0.000 0.940 55 N CB 1.720 40.252 38.487 0.074 0.000 1.133 55 N HN 0.307 nan 8.380 nan 0.000 0.506 56 R N 1.327 121.868 120.500 0.067 0.000 2.489 56 R HA 0.289 4.644 4.340 0.024 0.000 0.287 56 R C -0.041 176.284 176.300 0.042 0.000 1.053 56 R CA -0.308 55.828 56.100 0.059 0.000 1.036 56 R CB 0.393 30.727 30.300 0.057 0.000 0.966 56 R HN 0.575 nan 8.270 nan 0.000 0.432 57 A N 6.239 129.078 122.820 0.031 0.000 2.371 57 A HA 0.388 4.723 4.320 0.024 0.000 0.257 57 A C -2.169 175.421 177.584 0.011 0.000 1.089 57 A CA -1.537 50.511 52.037 0.018 0.000 0.794 57 A CB 0.137 19.144 19.000 0.012 0.000 1.029 57 A HN 0.617 nan 8.150 nan 0.000 0.488 58 P HA 0.345 nan 4.420 nan 0.000 0.268 58 P C 1.035 178.338 177.300 0.005 0.000 1.205 58 P CA 1.448 64.554 63.100 0.010 0.000 0.771 58 P CB 0.839 32.544 31.700 0.008 0.000 0.858 59 G N 0.826 109.631 108.800 0.008 0.000 2.284 59 G HA2 -0.229 3.746 3.960 0.024 0.000 0.230 59 G HA3 -0.229 3.746 3.960 0.024 0.000 0.230 59 G C 0.037 174.938 174.900 0.002 0.000 1.021 59 G CA -0.109 44.994 45.100 0.006 0.000 0.619 59 G HN 0.551 nan 8.290 nan 0.000 0.510 60 V N 4.040 123.948 119.914 -0.010 0.000 2.485 60 V HA 0.343 4.477 4.120 0.024 0.000 0.287 60 V C -0.924 175.198 176.094 0.048 0.000 1.022 60 V CA -0.712 61.565 62.300 -0.038 0.000 1.067 60 V CB 0.741 32.520 31.823 -0.074 0.000 0.967 60 V HN 0.262 nan 8.190 nan 0.000 0.479 61 P HA 0.009 nan 4.420 nan 0.000 0.270 61 P C 0.763 178.199 177.300 0.227 0.000 1.216 61 P CA 0.306 63.519 63.100 0.187 0.000 0.788 61 P CB 0.569 32.431 31.700 0.269 0.000 0.883 62 A N 2.985 125.888 122.820 0.139 0.000 1.933 62 A HA -0.224 4.110 4.320 0.024 0.000 0.218 62 A C 1.890 179.521 177.584 0.079 0.000 1.175 62 A CA 1.729 53.822 52.037 0.092 0.000 0.628 62 A CB -0.968 18.061 19.000 0.047 0.000 0.814 62 A HN 0.695 nan 8.150 nan 0.000 0.444 63 R N -1.778 118.749 120.500 0.046 0.000 2.377 63 R HA 0.013 4.368 4.340 0.024 0.000 0.207 63 R C -0.685 175.470 176.300 -0.241 0.000 1.075 63 R CA 0.475 56.505 56.100 -0.117 0.000 1.035 63 R CB -0.554 29.618 30.300 -0.213 0.000 0.857 63 R HN 0.362 nan 8.270 nan 0.000 0.475 64 F N 1.157 121.078 119.950 -0.048 0.000 2.450 64 F HA 0.432 4.975 4.527 0.025 0.000 0.332 64 F C 0.122 175.878 175.800 -0.073 0.000 1.093 64 F CA -0.588 57.365 58.000 -0.079 0.000 1.003 64 F CB 2.080 41.050 39.000 -0.049 0.000 1.151 64 F HN 0.045 nan 8.300 nan 0.000 0.474 65 S N 0.374 116.108 115.700 0.056 0.000 2.548 65 S HA 0.731 5.216 4.470 0.024 0.000 0.278 65 S C -0.797 173.766 174.600 -0.061 0.000 1.150 65 S CA -1.020 57.187 58.200 0.010 0.000 0.907 65 S CB 1.100 64.295 63.200 -0.008 0.000 1.108 65 S HN 0.961 nan 8.310 nan 0.000 0.459 66 G N 0.707 109.495 108.800 -0.020 0.000 2.434 66 G HA2 0.828 4.802 3.960 0.024 0.000 0.330 66 G HA3 0.828 4.802 3.960 0.024 0.000 0.330 66 G C -0.409 174.509 174.900 0.030 0.000 1.155 66 G CA -0.325 44.765 45.100 -0.016 0.000 0.917 66 G HN 1.859 nan 8.290 nan 0.000 0.493 67 S N -0.738 114.993 115.700 0.052 0.000 2.627 67 S HA 0.488 4.973 4.470 0.024 0.000 0.268 67 S C -1.387 173.259 174.600 0.077 0.000 1.130 67 S CA -0.936 57.295 58.200 0.053 0.000 0.819 67 S CB 0.813 64.024 63.200 0.019 0.000 1.100 67 S HN 0.589 nan 8.310 nan 0.000 0.465 68 L N 1.246 122.504 121.223 0.060 0.000 2.282 68 L HA 0.608 4.963 4.340 0.024 0.000 0.288 68 L C -0.962 175.933 176.870 0.042 0.000 1.033 68 L CA -0.691 54.186 54.840 0.061 0.000 0.807 68 L CB 1.157 43.242 42.059 0.043 0.000 1.209 68 L HN 0.613 nan 8.230 nan 0.000 0.423 69 I N 3.042 123.641 120.570 0.047 0.000 2.411 69 I HA 0.429 4.613 4.170 0.024 0.000 0.284 69 I C 0.903 177.041 176.117 0.034 0.000 1.012 69 I CA -0.147 61.172 61.300 0.032 0.000 1.119 69 I CB 1.510 39.525 38.000 0.025 0.000 1.261 69 I HN 0.857 nan 8.210 nan 0.000 0.448 70 G N 6.056 114.871 108.800 0.025 0.000 2.583 70 G HA2 -0.368 3.607 3.960 0.024 0.000 0.292 70 G HA3 -0.368 3.607 3.960 0.024 0.000 0.292 70 G C 0.565 175.482 174.900 0.030 0.000 1.203 70 G CA 0.635 45.749 45.100 0.025 0.000 0.987 70 G HN 0.846 nan 8.290 nan 0.000 0.554 71 N N 1.462 120.183 118.700 0.034 0.000 2.314 71 N HA 0.153 4.908 4.740 0.024 0.000 0.200 71 N C 0.286 175.827 175.510 0.051 0.000 1.135 71 N CA 0.723 53.795 53.050 0.036 0.000 0.835 71 N CB 0.286 38.793 38.487 0.033 0.000 0.989 71 N HN 0.794 nan 8.380 nan 0.000 0.478 72 K N -0.224 120.214 120.400 0.063 0.000 2.435 72 K HA 0.682 5.017 4.320 0.024 0.000 0.251 72 K C -0.980 175.692 176.600 0.120 0.000 0.954 72 K CA -0.966 55.377 56.287 0.092 0.000 0.820 72 K CB 2.320 34.882 32.500 0.104 0.000 1.292 72 K HN 0.050 nan 8.250 nan 0.000 0.436 73 A N 1.044 123.967 122.820 0.172 0.000 2.340 73 A HA 0.745 5.080 4.320 0.024 0.000 0.268 73 A C -0.700 177.112 177.584 0.380 0.000 1.100 73 A CA -0.251 51.946 52.037 0.266 0.000 0.803 73 A CB 0.594 19.766 19.000 0.286 0.000 1.043 73 A HN 0.727 nan 8.150 nan 0.000 0.488 74 A N 0.976 123.984 122.820 0.313 0.000 2.549 74 A HA 0.671 5.006 4.320 0.024 0.000 0.297 74 A C -1.418 176.017 177.584 -0.248 0.000 1.061 74 A CA -0.431 51.665 52.037 0.098 0.000 0.690 74 A CB 1.342 20.353 19.000 0.019 0.000 1.287 74 A HN 1.754 nan 8.150 nan 0.000 0.402 75 L N 1.167 121.989 121.223 -0.668 0.000 2.356 75 L HA 0.789 5.144 4.340 0.024 0.000 0.277 75 L C -0.591 175.991 176.870 -0.481 0.000 0.996 75 L CA 0.315 54.657 54.840 -0.832 0.000 0.822 75 L CB 2.082 43.153 42.059 -1.647 0.000 1.256 75 L HN 0.659 nan 8.230 nan 0.000 0.413 76 T N 6.147 120.509 114.554 -0.320 0.000 2.829 76 T HA 0.673 5.038 4.350 0.024 0.000 0.280 76 T C -0.339 174.185 174.700 -0.293 0.000 0.999 76 T CA -0.182 61.762 62.100 -0.259 0.000 0.983 76 T CB 1.202 69.965 68.868 -0.175 0.000 0.968 76 T HN 0.450 nan 8.240 nan 0.000 0.446 77 I N 2.295 122.650 120.570 -0.358 0.000 2.418 77 I HA 0.335 4.519 4.170 0.024 0.000 0.287 77 I C 0.031 175.940 176.117 -0.348 0.000 1.008 77 I CA -0.702 60.289 61.300 -0.515 0.000 1.104 77 I CB 1.970 39.554 38.000 -0.692 0.000 1.264 77 I HN 0.482 nan 8.210 nan 0.000 0.438 78 T N 4.068 118.441 114.554 -0.302 0.000 2.767 78 T HA 0.468 4.832 4.350 0.024 0.000 0.284 78 T C 0.603 175.194 174.700 -0.180 0.000 0.973 78 T CA -0.176 61.808 62.100 -0.193 0.000 0.996 78 T CB 1.361 70.144 68.868 -0.141 0.000 0.927 78 T HN 1.038 nan 8.240 nan 0.000 0.456 79 G N 2.707 111.424 108.800 -0.138 0.000 2.351 79 G HA2 0.011 3.986 3.960 0.024 0.000 0.297 79 G HA3 0.011 3.986 3.960 0.024 0.000 0.297 79 G C 0.238 175.059 174.900 -0.131 0.000 1.054 79 G CA -0.338 44.696 45.100 -0.109 0.000 1.123 79 G HN 1.179 nan 8.290 nan 0.000 0.512 80 A N 0.647 123.380 122.820 -0.145 0.000 2.540 80 A HA 0.541 4.875 4.320 0.024 0.000 0.239 80 A C 0.703 178.242 177.584 -0.074 0.000 1.061 80 A CA 0.461 52.412 52.037 -0.143 0.000 0.758 80 A CB 0.392 19.315 19.000 -0.128 0.000 0.991 80 A HN 0.603 nan 8.150 nan 0.000 0.502 81 Q N 0.462 120.235 119.800 -0.046 0.000 2.306 81 Q HA 0.354 4.709 4.340 0.024 0.000 0.269 81 Q C 1.414 177.426 176.000 0.020 0.000 1.053 81 Q CA 0.255 56.054 55.803 -0.005 0.000 0.879 81 Q CB 1.206 29.951 28.738 0.012 0.000 1.344 81 Q HN 0.916 nan 8.270 nan 0.000 0.464 82 T N -3.053 111.516 114.554 0.024 0.000 2.962 82 T HA -0.122 4.243 4.350 0.024 0.000 0.270 82 T C 1.329 176.060 174.700 0.051 0.000 1.088 82 T CA 1.418 63.536 62.100 0.031 0.000 1.127 82 T CB 0.099 68.979 68.868 0.021 0.000 0.883 82 T HN 0.613 nan 8.240 nan 0.000 0.493 83 E N 1.125 121.361 120.200 0.059 0.000 2.160 83 E HA -0.171 4.193 4.350 0.024 0.000 0.195 83 E C 1.305 177.981 176.600 0.126 0.000 0.991 83 E CA 1.307 57.754 56.400 0.078 0.000 0.810 83 E CB -0.090 29.661 29.700 0.085 0.000 0.742 83 E HN 0.520 nan 8.360 nan 0.000 0.466 84 D N 0.654 121.152 120.400 0.164 0.000 2.348 84 D HA -0.087 4.567 4.640 0.024 0.000 0.216 84 D C 0.177 176.644 176.300 0.278 0.000 0.970 84 D CA 0.371 54.544 54.000 0.288 0.000 0.889 84 D CB -0.237 40.696 40.800 0.222 0.000 0.912 84 D HN 0.246 nan 8.370 nan 0.000 0.524 85 E N 0.430 120.723 120.200 0.155 0.000 2.493 85 E HA 0.251 4.615 4.350 0.024 0.000 0.255 85 E C -0.410 176.238 176.600 0.079 0.000 0.999 85 E CA -0.172 56.301 56.400 0.121 0.000 0.934 85 E CB 0.284 30.021 29.700 0.062 0.000 0.940 85 E HN 0.157 nan 8.360 nan 0.000 0.473 86 A N 4.085 126.943 122.820 0.063 0.000 2.361 86 A HA 0.376 4.710 4.320 0.024 0.000 0.297 86 A C -1.504 175.966 177.584 -0.190 0.000 1.036 86 A CA -0.852 51.100 52.037 -0.142 0.000 0.589 86 A CB 0.580 19.371 19.000 -0.348 0.000 1.418 86 A HN 0.511 nan 8.150 nan 0.000 0.539 87 I N 0.718 121.091 120.570 -0.328 0.000 2.354 87 I HA 0.434 4.618 4.170 0.024 0.000 0.292 87 I C -1.353 174.492 176.117 -0.454 0.000 0.989 87 I CA -0.338 60.787 61.300 -0.291 0.000 1.188 87 I CB 1.192 39.043 38.000 -0.247 0.000 1.342 87 I HN 0.563 nan 8.210 nan 0.000 0.457 88 Y N 5.710 125.962 120.300 -0.080 0.000 2.331 88 Y HA 0.477 5.041 4.550 0.024 0.000 0.338 88 Y C -0.316 175.614 175.900 0.051 0.000 0.976 88 Y CA -0.409 57.769 58.100 0.130 0.000 1.137 88 Y CB 1.130 39.744 38.460 0.258 0.000 1.172 88 Y HN 0.324 nan 8.280 nan 0.000 0.478 89 F N 2.372 122.549 119.950 0.379 0.000 2.470 89 F HA 0.663 5.206 4.527 0.027 0.000 0.329 89 F C 0.152 176.012 175.800 0.100 0.000 1.072 89 F CA -0.936 57.236 58.000 0.287 0.000 0.989 89 F CB 1.295 40.503 39.000 0.347 0.000 1.193 89 F HN 0.526 nan 8.300 nan 0.000 0.481 90 c N 0.641 119.273 118.600 0.053 0.000 2.707 90 c HA 0.995 5.580 4.570 0.024 0.000 0.313 90 c C -0.614 173.338 174.090 -0.231 0.000 1.209 90 c CA -0.957 55.033 56.329 -0.564 0.000 1.635 90 c CB 0.713 42.389 42.510 -1.390 0.000 2.206 90 c HN 1.085 nan 8.230 nan 0.000 0.485 91 A N 2.402 124.987 122.820 -0.392 0.000 2.393 91 A HA 0.878 5.212 4.320 0.024 0.000 0.306 91 A C -1.166 176.383 177.584 -0.058 0.000 1.050 91 A CA -0.548 51.216 52.037 -0.456 0.000 0.724 91 A CB 0.927 19.332 19.000 -0.992 0.000 1.248 91 A HN 1.025 nan 8.150 nan 0.000 0.424 92 L N 1.879 123.141 121.223 0.066 0.000 2.381 92 L HA 0.526 4.881 4.340 0.024 0.000 0.268 92 L C -0.760 176.008 176.870 -0.170 0.000 0.997 92 L CA -0.551 54.270 54.840 -0.032 0.000 0.818 92 L CB 2.096 44.014 42.059 -0.235 0.000 1.310 92 L HN 0.874 nan 8.230 nan 0.000 0.416 93 W N 3.058 123.894 121.300 -0.773 0.000 2.349 93 W HA 0.349 5.014 4.660 0.008 0.000 0.309 93 W C -1.646 174.291 176.519 -0.970 0.000 1.083 93 W CA -0.460 56.208 57.345 -1.129 0.000 1.224 93 W CB 1.261 29.850 29.460 -1.452 0.000 1.256 93 W HN 0.466 nan 8.180 nan 0.000 0.461 94 Y N 5.660 125.203 120.300 -1.261 0.000 2.631 94 Y HA 0.133 4.695 4.550 0.021 0.000 0.361 94 Y C 1.233 176.318 175.900 -1.359 0.000 0.941 94 Y CA -0.036 57.390 58.100 -1.124 0.000 1.327 94 Y CB 0.209 38.157 38.460 -0.853 0.000 1.299 94 Y HN 0.637 nan 8.280 nan 0.000 0.578 95 S N 0.189 114.919 115.700 -1.616 0.000 3.686 95 S HA -0.385 4.099 4.470 0.024 0.000 0.247 95 S C 1.312 175.447 174.600 -0.775 0.000 1.674 95 S CA 2.324 59.995 58.200 -0.881 0.000 3.746 95 S CB -1.184 61.769 63.200 -0.413 0.000 0.692 95 S HN 0.909 nan 8.310 nan 0.000 0.466 96 N N 3.038 121.377 118.700 -0.601 0.000 2.314 96 N HA 0.135 4.890 4.740 0.024 0.000 0.200 96 N C 0.142 175.520 175.510 -0.220 0.000 1.135 96 N CA 0.384 53.261 53.050 -0.288 0.000 0.835 96 N CB -0.087 38.341 38.487 -0.100 0.000 0.989 96 N HN 0.919 nan 8.380 nan 0.000 0.478 97 H N -3.106 115.618 119.070 -0.577 0.000 2.951 97 H HA 0.079 4.646 4.556 0.019 0.000 0.292 97 H C -2.046 173.147 175.328 -0.225 0.000 1.412 97 H CA -1.110 54.830 56.048 -0.179 0.000 1.206 97 H CB -0.135 29.612 29.762 -0.024 0.000 1.862 97 H HN 0.007 nan 8.280 nan 0.000 0.502 98 W N 1.174 122.728 121.300 0.424 0.000 2.449 98 W HA 0.574 5.244 4.660 0.016 0.000 0.331 98 W C -0.488 176.228 176.519 0.328 0.000 1.119 98 W CA -0.639 56.908 57.345 0.337 0.000 1.240 98 W CB 1.960 31.541 29.460 0.202 0.000 1.251 98 W HN 0.399 nan 8.180 nan 0.000 0.576 99 V N 3.180 123.380 119.914 0.477 0.000 2.623 99 V HA 0.392 4.527 4.120 0.024 0.000 0.304 99 V C -0.796 175.406 176.094 0.181 0.000 1.054 99 V CA -1.172 61.344 62.300 0.360 0.000 0.882 99 V CB 1.070 33.133 31.823 0.400 0.000 1.002 99 V HN 0.278 nan 8.190 nan 0.000 0.424 100 F N 1.895 121.963 119.950 0.197 0.000 2.397 100 F HA 0.743 5.282 4.527 0.021 0.000 0.331 100 F C 1.177 177.081 175.800 0.173 0.000 1.090 100 F CA 0.068 58.161 58.000 0.155 0.000 1.065 100 F CB 1.529 40.575 39.000 0.077 0.000 1.184 100 F HN 0.615 nan 8.300 nan 0.000 0.499 101 G N 0.337 109.360 108.800 0.372 0.000 2.580 101 G HA2 0.383 4.358 3.960 0.024 0.000 0.278 101 G HA3 0.383 4.358 3.960 0.024 0.000 0.278 101 G C 0.951 176.088 174.900 0.395 0.000 1.212 101 G CA -0.278 44.995 45.100 0.289 0.000 0.939 101 G HN 0.898 nan 8.290 nan 0.000 0.513 102 G N -1.415 107.541 108.800 0.261 0.000 2.572 102 G HA2 0.457 4.431 3.960 0.024 0.000 0.216 102 G HA3 0.457 4.431 3.960 0.024 0.000 0.216 102 G C 0.983 175.959 174.900 0.126 0.000 1.133 102 G CA 0.978 46.222 45.100 0.239 0.000 0.791 102 G HN 1.996 nan 8.290 nan 0.000 0.538 103 G N -1.814 106.942 108.800 -0.073 0.000 2.712 103 G HA2 0.133 4.107 3.960 0.024 0.000 0.686 103 G HA3 0.133 4.107 3.960 0.024 0.000 0.686 103 G C -0.579 174.204 174.900 -0.194 0.000 1.181 103 G CA -0.367 44.389 45.100 -0.573 0.000 0.762 103 G HN 0.564 nan 8.290 nan 0.000 0.641 104 T N 1.918 116.407 114.554 -0.108 0.000 2.791 104 T HA 0.747 5.111 4.350 0.024 0.000 0.288 104 T C 0.576 175.302 174.700 0.044 0.000 0.999 104 T CA 0.283 62.402 62.100 0.031 0.000 0.952 104 T CB 1.370 70.321 68.868 0.138 0.000 0.938 104 T HN 1.285 nan 8.240 nan 0.000 0.444 105 K N 2.864 123.274 120.400 0.017 0.000 2.312 105 K HA 0.588 4.922 4.320 0.024 0.000 0.287 105 K C -0.470 176.179 176.600 0.082 0.000 1.062 105 K CA -0.566 55.741 56.287 0.033 0.000 0.934 105 K CB 0.293 32.798 32.500 0.008 0.000 1.027 105 K HN 0.582 nan 8.250 nan 0.000 0.478 106 L N 2.320 123.628 121.223 0.142 0.000 2.287 106 L HA 0.507 4.862 4.340 0.024 0.000 0.287 106 L C -0.228 176.700 176.870 0.095 0.000 1.022 106 L CA 0.131 55.049 54.840 0.131 0.000 0.814 106 L CB 2.123 44.307 42.059 0.208 0.000 1.217 106 L HN 0.691 nan 8.230 nan 0.000 0.420 107 T N 4.457 119.043 114.554 0.054 0.000 2.795 107 T HA 0.533 4.897 4.350 0.024 0.000 0.282 107 T C -0.588 174.128 174.700 0.027 0.000 0.980 107 T CA -0.363 61.759 62.100 0.037 0.000 1.012 107 T CB 1.401 70.283 68.868 0.024 0.000 0.936 107 T HN 0.332 nan 8.240 nan 0.000 0.457 108 V N 5.422 125.352 119.914 0.026 0.000 2.293 108 V HA 0.304 4.439 4.120 0.024 0.000 0.275 108 V C 0.661 176.760 176.094 0.008 0.000 1.021 108 V CA -0.794 61.514 62.300 0.013 0.000 0.815 108 V CB 0.444 32.278 31.823 0.019 0.000 1.025 108 V HN 0.800 nan 8.190 nan 0.000 0.448 109 L N 0.000 121.224 121.223 0.002 0.000 2.949 109 L HA 0.000 4.355 4.340 0.024 0.000 0.249 109 L CA 0.000 54.841 54.840 0.001 0.000 0.813 109 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502