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 1oar_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PDHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHLVFG 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 0.000 177.489 177.584 -0.159 0.000 1.274 2 A CA 0.000 51.840 52.037 -0.328 0.000 0.836 2 A CB 0.000 18.478 19.000 -0.870 0.000 0.831 3 V N 1.574 121.443 119.914 -0.075 0.000 2.417 3 V HA 0.553 4.674 4.120 0.000 0.000 0.291 3 V C -0.266 175.853 176.094 0.042 0.000 1.024 3 V CA -0.552 61.746 62.300 -0.002 0.000 0.861 3 V CB 1.598 33.425 31.823 0.007 0.000 0.985 3 V HN 0.778 8.968 8.190 -0.000 0.000 0.436 4 V N 4.281 124.239 119.914 0.073 0.000 2.347 4 V HA 0.437 4.557 4.120 0.000 0.000 0.280 4 V C 0.268 176.409 176.094 0.079 0.000 1.021 4 V CA -0.253 62.099 62.300 0.088 0.000 0.847 4 V CB 1.726 33.606 31.823 0.094 0.000 0.990 4 V HN 0.948 9.138 8.190 -0.000 0.000 0.444 5 T N 5.836 120.431 114.554 0.069 0.000 2.794 5 T HA 0.583 4.933 4.350 0.000 0.000 0.280 5 T C -0.431 174.315 174.700 0.077 0.000 0.987 5 T CA -0.521 61.621 62.100 0.070 0.000 0.993 5 T CB 1.425 70.329 68.868 0.060 0.000 0.939 5 T HN 0.692 8.932 8.240 -0.000 0.000 0.449 6 Q N 1.315 121.166 119.800 0.086 0.000 2.433 6 Q HA 0.413 4.754 4.340 0.000 0.000 0.279 6 Q C -0.835 175.219 176.000 0.090 0.000 1.105 6 Q CA -1.131 54.736 55.803 0.107 0.000 0.815 6 Q CB 1.949 30.758 28.738 0.119 0.000 1.403 6 Q HN 0.522 8.792 8.270 -0.000 0.000 0.435 7 E N 0.604 120.862 120.200 0.096 0.000 2.414 7 E HA -0.063 4.287 4.350 0.000 0.000 0.263 7 E C 0.571 177.205 176.600 0.057 0.000 1.000 7 E CA 0.244 56.685 56.400 0.068 0.000 0.914 7 E CB 0.805 30.542 29.700 0.062 0.000 0.948 7 E HN 0.575 8.935 8.360 -0.000 0.000 0.444 8 S N 2.605 118.330 115.700 0.043 0.000 2.356 8 S HA -0.044 4.426 4.470 0.000 0.000 0.223 8 S C 0.427 175.043 174.600 0.027 0.000 1.032 8 S CA 1.023 59.243 58.200 0.033 0.000 1.005 8 S CB 0.119 63.337 63.200 0.030 0.000 0.867 8 S HN 0.599 8.909 8.310 -0.000 0.000 0.449 9 A N -0.124 122.713 122.820 0.029 0.000 2.566 9 A HA 0.696 5.016 4.320 0.000 0.000 0.297 9 A C -1.519 176.080 177.584 0.025 0.000 1.059 9 A CA -0.719 51.334 52.037 0.027 0.000 0.691 9 A CB 1.036 20.048 19.000 0.020 0.000 1.282 9 A HN 0.381 8.531 8.150 -0.000 0.000 0.401 10 L N 0.972 122.210 121.223 0.025 0.000 2.388 10 L HA 0.711 5.051 4.340 0.000 0.000 0.264 10 L C -0.333 176.542 176.870 0.008 0.000 0.998 10 L CA -0.589 54.258 54.840 0.012 0.000 0.817 10 L CB 2.845 44.905 42.059 0.002 0.000 1.338 10 L HN 0.731 8.961 8.230 -0.000 0.000 0.414 11 T N 0.396 114.950 114.554 0.000 0.000 2.829 11 T HA 0.564 4.914 4.350 0.000 0.000 0.280 11 T C -0.436 174.257 174.700 -0.013 0.000 0.999 11 T CA -0.326 61.773 62.100 -0.002 0.000 0.983 11 T CB 1.948 70.816 68.868 -0.001 0.000 0.968 11 T HN 0.610 8.850 8.240 -0.000 0.000 0.446 12 T N 1.163 115.708 114.554 -0.015 0.000 2.838 12 T HA 0.685 5.035 4.350 0.000 0.000 0.292 12 T C -0.936 173.751 174.700 -0.022 0.000 1.113 12 T CA -0.484 61.600 62.100 -0.027 0.000 1.008 12 T CB 1.504 70.345 68.868 -0.045 0.000 1.259 12 T HN 0.489 8.729 8.240 -0.000 0.000 0.520 13 S N 2.070 117.754 115.700 -0.027 0.000 2.607 13 S HA 0.687 5.157 4.470 0.000 0.000 0.303 13 S C -2.708 171.874 174.600 -0.030 0.000 1.086 13 S CA -1.130 57.056 58.200 -0.023 0.000 0.995 13 S CB 1.566 64.753 63.200 -0.021 0.000 1.084 13 S HN 0.567 8.877 8.310 -0.000 0.000 0.507 14 P HA 0.231 4.651 4.420 -0.000 0.000 0.265 14 P C 0.844 178.121 177.300 -0.037 0.000 1.193 14 P CA 0.919 64.001 63.100 -0.030 0.000 0.765 14 P CB 0.199 31.886 31.700 -0.021 0.000 0.823 15 G N 0.814 109.585 108.800 -0.049 0.000 2.176 15 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 15 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 15 G C 0.266 175.131 174.900 -0.058 0.000 0.979 15 G CA -0.173 44.896 45.100 -0.052 0.000 0.641 15 G HN 0.504 8.794 8.290 -0.000 0.000 0.530 16 E N 0.247 120.410 120.200 -0.062 0.000 2.292 16 E HA 0.602 4.952 4.350 0.000 0.000 0.258 16 E C -0.079 176.470 176.600 -0.086 0.000 1.115 16 E CA -0.113 56.248 56.400 -0.064 0.000 0.929 16 E CB 0.819 30.487 29.700 -0.053 0.000 1.161 16 E HN 0.111 8.471 8.360 -0.000 0.000 0.453 17 T N 0.578 115.082 114.554 -0.083 0.000 2.771 17 T HA 0.424 4.774 4.350 0.000 0.000 0.281 17 T C -0.676 173.963 174.700 -0.101 0.000 0.982 17 T CA -0.482 61.557 62.100 -0.103 0.000 0.978 17 T CB 1.085 69.900 68.868 -0.090 0.000 0.930 17 T HN 0.168 8.408 8.240 -0.000 0.000 0.447 18 V N 3.673 123.509 119.914 -0.131 0.000 2.789 18 V HA 0.742 4.862 4.120 0.000 0.000 0.311 18 V C -0.863 175.139 176.094 -0.154 0.000 1.073 18 V CA -0.342 61.883 62.300 -0.125 0.000 0.921 18 V CB 2.449 34.199 31.823 -0.122 0.000 1.009 18 V HN 0.946 9.136 8.190 -0.000 0.000 0.426 19 T N 7.634 122.113 114.554 -0.125 0.000 2.812 19 T HA 0.658 5.009 4.350 0.000 0.000 0.282 19 T C -0.834 173.799 174.700 -0.112 0.000 0.990 19 T CA -0.261 61.757 62.100 -0.137 0.000 0.960 19 T CB 1.191 70.004 68.868 -0.092 0.000 0.948 19 T HN 0.434 8.674 8.240 -0.000 0.000 0.438 20 L N 3.494 124.615 121.223 -0.170 0.000 2.322 20 L HA 0.695 5.035 4.340 0.000 0.000 0.279 20 L C 0.936 177.856 176.870 0.084 0.000 1.036 20 L CA -0.321 54.484 54.840 -0.057 0.000 0.807 20 L CB 1.667 43.657 42.059 -0.114 0.000 1.226 20 L HN 0.825 9.055 8.230 -0.000 0.000 0.433 21 T N -1.562 113.138 114.554 0.243 0.000 2.930 21 T HA 0.625 4.975 4.350 0.000 0.000 0.290 21 T C -0.805 174.114 174.700 0.366 0.000 1.052 21 T CA -0.774 61.514 62.100 0.312 0.000 1.017 21 T CB 1.670 70.634 68.868 0.160 0.000 1.137 21 T HN 0.620 8.860 8.240 -0.000 0.000 0.511 22 c N 2.562 121.328 118.600 0.277 0.000 2.478 22 c HA 0.723 5.293 4.570 0.000 0.000 0.334 22 c C -0.156 173.979 174.090 0.074 0.000 1.106 22 c CA -0.647 55.742 56.329 0.101 0.000 1.363 22 c CB -0.248 42.207 42.510 -0.092 0.000 1.941 22 c HN 1.126 9.356 8.230 -0.000 0.000 0.436 23 R N 3.569 124.108 120.500 0.066 0.000 2.540 23 R HA 0.686 5.026 4.340 0.000 0.000 0.287 23 R C -0.453 175.886 176.300 0.064 0.000 0.980 23 R CA -0.032 56.105 56.100 0.062 0.000 0.966 23 R CB 1.565 31.902 30.300 0.062 0.000 1.106 23 R HN 0.702 8.972 8.270 -0.000 0.000 0.480 24 S N 0.963 116.706 115.700 0.073 0.000 2.451 24 S HA 0.117 4.587 4.470 0.000 0.000 0.301 24 S C 0.972 175.623 174.600 0.085 0.000 1.116 24 S CA -0.446 57.825 58.200 0.118 0.000 1.093 24 S CB 1.469 64.764 63.200 0.159 0.000 1.017 24 S HN 0.746 9.056 8.310 -0.000 0.000 0.482 25 S N 2.829 118.569 115.700 0.066 0.000 2.447 25 S HA -0.111 4.359 4.470 0.000 0.000 0.233 25 S C 1.724 176.338 174.600 0.022 0.000 1.006 25 S CA 1.360 59.576 58.200 0.028 0.000 0.957 25 S CB -1.018 62.182 63.200 -0.001 0.000 0.773 25 S HN 0.925 9.235 8.310 -0.000 0.000 0.507 26 T N -2.252 112.326 114.554 0.040 0.000 3.067 26 T HA 0.524 4.874 4.350 0.000 0.000 0.261 26 T C 1.084 175.813 174.700 0.049 0.000 1.110 26 T CA 0.557 62.679 62.100 0.036 0.000 1.113 26 T CB -0.215 68.684 68.868 0.053 0.000 0.917 26 T HN 0.992 9.232 8.240 -0.000 0.000 0.499 27 G N 0.608 109.442 108.800 0.057 0.000 2.332 27 G HA2 0.434 4.394 3.960 0.000 0.000 0.265 27 G HA3 0.434 4.394 3.960 0.000 0.000 0.265 27 G C -0.959 173.967 174.900 0.043 0.000 1.329 27 G CA -0.473 44.652 45.100 0.043 0.000 0.949 27 G HN 0.694 8.984 8.290 -0.000 0.000 0.476 28 A N -0.643 122.195 122.820 0.029 0.000 2.462 28 A HA 0.592 4.912 4.320 0.000 0.000 0.243 28 A C 0.668 178.259 177.584 0.011 0.000 1.076 28 A CA 0.177 52.227 52.037 0.021 0.000 0.773 28 A CB 0.446 19.454 19.000 0.013 0.000 1.010 28 A HN 1.638 9.788 8.150 -0.000 0.000 0.493 29 V N 2.552 122.469 119.914 0.004 0.000 2.614 29 V HA 0.477 4.597 4.120 0.000 0.000 0.291 29 V C 0.980 177.051 176.094 -0.039 0.000 1.049 29 V CA 0.624 62.908 62.300 -0.026 0.000 1.038 29 V CB 0.941 32.755 31.823 -0.015 0.000 0.980 29 V HN 1.182 9.372 8.190 -0.000 0.000 0.481 30 T N -0.570 113.937 114.554 -0.078 0.000 2.887 30 T HA 0.300 4.650 4.350 0.000 0.000 0.292 30 T C 1.119 175.726 174.700 -0.155 0.000 1.087 30 T CA 0.119 62.165 62.100 -0.090 0.000 1.009 30 T CB 1.556 70.377 68.868 -0.078 0.000 1.203 30 T HN 0.735 8.975 8.240 -0.000 0.000 0.518 31 T N -0.960 113.489 114.554 -0.175 0.000 2.897 31 T HA -0.135 4.215 4.350 0.000 0.000 0.271 31 T C 1.997 176.341 174.700 -0.594 0.000 1.084 31 T CA 1.556 63.483 62.100 -0.287 0.000 1.123 31 T CB -0.979 67.762 68.868 -0.211 0.000 0.865 31 T HN 0.891 9.131 8.240 -0.000 0.000 0.496 32 S N 1.121 116.565 115.700 -0.427 0.000 2.603 32 S HA 0.055 4.525 4.470 0.000 0.000 0.229 32 S C 1.438 175.875 174.600 -0.273 0.000 0.972 32 S CA 0.418 58.355 58.200 -0.438 0.000 0.935 32 S CB -0.787 62.336 63.200 -0.129 0.000 0.769 32 S HN 0.691 9.001 8.310 -0.000 0.000 0.536 33 N N 0.043 118.581 118.700 -0.270 0.000 2.353 33 N HA 0.204 4.944 4.740 0.000 0.000 0.185 33 N C -0.811 174.703 175.510 0.006 0.000 1.098 33 N CA -0.084 52.877 53.050 -0.148 0.000 0.872 33 N CB -0.304 38.029 38.487 -0.256 0.000 0.970 33 N HN 0.363 8.743 8.380 -0.000 0.000 0.467 34 Y N -0.044 120.236 120.300 -0.033 0.000 3.054 34 Y HA -0.312 4.238 4.550 0.000 0.000 0.210 34 Y C 0.551 176.420 175.900 -0.051 0.000 1.212 34 Y CA -0.215 57.860 58.100 -0.042 0.000 1.118 34 Y CB -2.349 36.059 38.460 -0.087 0.000 1.292 34 Y HN 0.061 8.341 8.280 -0.000 0.000 0.533 35 A N 1.138 123.973 122.820 0.025 0.000 2.591 35 A HA 0.026 4.347 4.320 0.000 0.000 0.244 35 A C 0.595 178.178 177.584 -0.001 0.000 1.031 35 A CA 0.372 52.384 52.037 -0.042 0.000 0.767 35 A CB 0.044 19.029 19.000 -0.026 0.000 0.942 35 A HN 0.621 8.771 8.150 -0.000 0.000 0.514 36 N N 0.915 119.542 118.700 -0.123 0.000 2.430 36 N HA 0.557 5.297 4.740 0.000 0.000 0.298 36 N C -1.495 173.926 175.510 -0.148 0.000 1.130 36 N CA -0.120 52.915 53.050 -0.025 0.000 0.894 36 N CB 1.376 39.848 38.487 -0.026 0.000 1.209 36 N HN 0.724 9.104 8.380 -0.000 0.000 0.503 37 W N 0.853 122.233 121.300 0.133 0.000 2.781 37 W HA 0.502 5.162 4.660 0.000 0.000 0.333 37 W C -0.810 175.828 176.519 0.198 0.000 1.047 37 W CA -0.537 56.923 57.345 0.191 0.000 1.236 37 W CB 1.356 30.917 29.460 0.169 0.000 1.394 37 W HN -0.022 8.158 8.180 -0.000 0.000 0.466 38 V N 2.686 122.896 119.914 0.492 0.000 2.876 38 V HA 0.461 4.581 4.120 0.000 0.000 0.312 38 V C -0.625 175.667 176.094 0.330 0.000 1.085 38 V CA -1.191 61.338 62.300 0.381 0.000 0.945 38 V CB 1.975 34.047 31.823 0.414 0.000 1.017 38 V HN 0.498 8.688 8.190 -0.000 0.000 0.428 39 Q N 2.595 122.464 119.800 0.115 0.000 2.322 39 Q HA 0.468 4.808 4.340 0.000 0.000 0.265 39 Q C -0.916 174.935 176.000 -0.248 0.000 0.985 39 Q CA -0.427 55.243 55.803 -0.221 0.000 0.849 39 Q CB 1.929 30.453 28.738 -0.357 0.000 1.274 39 Q HN 0.870 9.140 8.270 -0.000 0.000 0.449 40 E N 4.332 124.300 120.200 -0.385 0.000 2.145 40 E HA 0.304 4.654 4.350 0.000 0.000 0.270 40 E C -1.119 175.230 176.600 -0.418 0.000 0.906 40 E CA -0.513 55.497 56.400 -0.649 0.000 0.761 40 E CB 1.014 30.225 29.700 -0.814 0.000 1.116 40 E HN 0.417 8.777 8.360 -0.000 0.000 0.408 41 K N 4.185 124.377 120.400 -0.348 0.000 2.221 41 K HA 0.442 4.762 4.320 0.000 0.000 0.243 41 K C -2.540 173.954 176.600 -0.178 0.000 0.968 41 K CA -2.228 53.935 56.287 -0.208 0.000 0.846 41 K CB 1.405 33.823 32.500 -0.138 0.000 1.141 41 K HN 0.393 8.643 8.250 -0.000 0.000 0.434 42 P HA -0.067 4.353 4.420 -0.000 0.000 0.264 42 P C -0.848 176.376 177.300 -0.126 0.000 1.179 42 P CA 0.810 63.832 63.100 -0.130 0.000 0.763 42 P CB 0.257 31.903 31.700 -0.091 0.000 0.806 43 D N 0.320 120.613 120.400 -0.179 0.000 3.124 43 D HA -0.149 4.491 4.640 0.000 0.000 0.212 43 D C -0.363 175.910 176.300 -0.046 0.000 1.092 43 D CA 0.529 54.446 54.000 -0.138 0.000 0.939 43 D CB -2.596 38.170 40.800 -0.057 0.000 1.088 43 D HN 0.760 9.130 8.370 -0.000 0.000 0.432 44 H N -1.656 117.396 119.070 -0.029 0.000 2.677 44 H HA -0.202 4.354 4.556 0.000 0.000 0.321 44 H C -0.426 174.917 175.328 0.024 0.000 1.171 44 H CA 0.155 56.211 56.048 0.015 0.000 1.139 44 H CB -0.672 29.163 29.762 0.122 0.000 1.515 44 H HN 0.045 8.325 8.280 -0.000 0.000 0.423 45 L N 1.722 122.922 121.223 -0.039 0.000 2.283 45 L HA 0.330 4.670 4.340 0.000 0.000 0.281 45 L C -0.024 176.760 176.870 -0.144 0.000 1.033 45 L CA 0.076 54.907 54.840 -0.016 0.000 0.848 45 L CB -0.146 41.892 42.059 -0.036 0.000 1.226 45 L HN 0.163 8.393 8.230 -0.000 0.000 0.429 46 F N 1.538 121.501 119.950 0.020 0.000 2.399 46 F HA 0.627 5.154 4.527 0.000 0.000 0.334 46 F C 0.770 176.572 175.800 0.004 0.000 1.097 46 F CA -0.189 57.818 58.000 0.011 0.000 1.076 46 F CB 1.812 40.810 39.000 -0.003 0.000 1.162 46 F HN 0.259 8.559 8.300 -0.000 0.000 0.495 47 T N 1.630 116.280 114.554 0.160 0.000 3.011 47 T HA 0.457 4.807 4.350 0.000 0.000 0.303 47 T C -0.067 174.694 174.700 0.101 0.000 0.997 47 T CA -0.914 61.238 62.100 0.088 0.000 1.007 47 T CB 1.423 70.293 68.868 0.003 0.000 1.017 47 T HN 0.852 9.092 8.240 -0.000 0.000 0.443 48 G N 1.816 110.675 108.800 0.098 0.000 2.403 48 G HA2 0.503 4.463 3.960 0.000 0.000 0.259 48 G HA3 0.503 4.463 3.960 0.000 0.000 0.259 48 G C 0.515 175.450 174.900 0.058 0.000 1.244 48 G CA -0.396 44.767 45.100 0.106 0.000 0.849 48 G HN 0.729 9.019 8.290 -0.000 0.000 0.532 49 L N 1.812 123.083 121.223 0.080 0.000 2.435 49 L HA 0.467 4.807 4.340 0.000 0.000 0.195 49 L C 0.619 177.535 176.870 0.076 0.000 1.072 49 L CA 0.380 55.223 54.840 0.004 0.000 0.833 49 L CB 0.066 42.076 42.059 -0.082 0.000 1.081 49 L HN 0.353 8.583 8.230 -0.000 0.000 0.485 50 I N -0.900 119.775 120.570 0.175 0.000 2.769 50 I HA 0.609 4.779 4.170 0.000 0.000 0.298 50 I C -0.573 175.670 176.117 0.209 0.000 1.128 50 I CA -0.605 60.813 61.300 0.197 0.000 1.031 50 I CB 2.424 40.576 38.000 0.254 0.000 1.235 50 I HN -0.020 8.190 8.210 -0.000 0.000 0.423 51 G N 1.354 110.247 108.800 0.154 0.000 2.672 51 G HA2 0.526 4.486 3.960 0.000 0.000 0.292 51 G HA3 0.526 4.486 3.960 0.000 0.000 0.292 51 G C 0.114 175.093 174.900 0.131 0.000 1.375 51 G CA -0.308 44.862 45.100 0.117 0.000 0.890 51 G HN 1.077 9.367 8.290 -0.000 0.000 0.476 52 G N -0.367 108.527 108.800 0.156 0.000 2.323 52 G HA2 0.040 4.000 3.960 0.000 0.000 0.292 52 G HA3 0.040 4.000 3.960 0.000 0.000 0.292 52 G C 1.091 176.079 174.900 0.147 0.000 1.040 52 G CA 1.373 46.617 45.100 0.239 0.000 0.942 52 G HN 2.069 10.359 8.290 -0.000 0.000 0.506 53 T N -1.591 113.047 114.554 0.141 0.000 13.029 53 T HA -0.398 3.953 4.350 0.000 0.000 0.417 53 T C 1.522 176.319 174.700 0.162 0.000 1.457 53 T CA 2.518 64.703 62.100 0.141 0.000 2.388 53 T CB -1.290 67.612 68.868 0.057 0.000 2.799 53 T HN 1.835 10.075 8.240 -0.000 0.000 0.661 54 N N 1.855 120.624 118.700 0.116 0.000 2.118 54 N HA 0.176 4.916 4.740 0.000 0.000 0.226 54 N C -0.754 174.806 175.510 0.082 0.000 1.305 54 N CA -0.124 52.980 53.050 0.091 0.000 0.890 54 N CB -0.250 38.272 38.487 0.059 0.000 1.118 54 N HN 0.582 8.962 8.380 -0.000 0.000 0.511 55 N N 0.596 119.350 118.700 0.091 0.000 2.426 55 N HA 0.259 4.999 4.740 0.000 0.000 0.275 55 N C -0.667 174.890 175.510 0.079 0.000 1.019 55 N CA -0.488 52.606 53.050 0.073 0.000 0.941 55 N CB 1.485 40.009 38.487 0.062 0.000 1.123 55 N HN -0.008 8.372 8.380 -0.000 0.000 0.486 56 R N 1.434 121.975 120.500 0.069 0.000 2.441 56 R HA 0.457 4.798 4.340 0.000 0.000 0.284 56 R C 0.071 176.402 176.300 0.053 0.000 1.070 56 R CA -0.579 55.562 56.100 0.069 0.000 1.047 56 R CB 0.853 31.196 30.300 0.073 0.000 1.016 56 R HN 0.601 8.871 8.270 -0.000 0.000 0.477 57 A N 4.840 127.689 122.820 0.048 0.000 2.366 57 A HA 0.307 4.627 4.320 0.000 0.000 0.249 57 A C -2.057 175.547 177.584 0.033 0.000 1.084 57 A CA -1.187 50.871 52.037 0.036 0.000 0.794 57 A CB -0.179 18.841 19.000 0.034 0.000 1.034 57 A HN 0.429 8.579 8.150 -0.000 0.000 0.491 58 P HA 0.339 4.759 4.420 -0.000 0.000 0.271 58 P C 0.917 178.234 177.300 0.030 0.000 1.216 58 P CA 1.576 64.692 63.100 0.027 0.000 0.771 58 P CB 0.822 32.535 31.700 0.020 0.000 0.864 59 G N 1.115 109.937 108.800 0.035 0.000 2.199 59 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 59 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 59 G C 0.122 175.054 174.900 0.052 0.000 0.982 59 G CA -0.115 45.009 45.100 0.039 0.000 0.632 59 G HN 0.530 8.820 8.290 -0.000 0.000 0.529 60 V N 2.707 122.654 119.914 0.054 0.000 2.555 60 V HA 0.375 4.495 4.120 0.000 0.000 0.286 60 V C -1.136 175.045 176.094 0.146 0.000 1.044 60 V CA -1.022 61.320 62.300 0.071 0.000 1.026 60 V CB 1.089 32.930 31.823 0.030 0.000 0.981 60 V HN 0.165 8.355 8.190 -0.000 0.000 0.480 61 P HA 0.082 4.502 4.420 -0.000 0.000 0.266 61 P C 0.489 177.931 177.300 0.237 0.000 1.195 61 P CA 0.071 63.314 63.100 0.238 0.000 0.768 61 P CB 0.687 32.569 31.700 0.303 0.000 0.838 62 A N 4.255 127.142 122.820 0.113 0.000 2.121 62 A HA -0.179 4.141 4.320 0.000 0.000 0.218 62 A C 1.923 179.522 177.584 0.026 0.000 1.154 62 A CA 1.117 53.197 52.037 0.073 0.000 0.679 62 A CB -0.807 18.214 19.000 0.035 0.000 0.795 62 A HN 0.672 8.822 8.150 -0.000 0.000 0.458 63 R N -1.553 118.921 120.500 -0.044 0.000 2.241 63 R HA -0.002 4.338 4.340 0.000 0.000 0.224 63 R C -0.493 175.636 176.300 -0.286 0.000 1.101 63 R CA 0.586 56.568 56.100 -0.197 0.000 0.995 63 R CB -0.566 29.556 30.300 -0.297 0.000 0.870 63 R HN 0.346 8.616 8.270 -0.000 0.000 0.463 64 F N 2.200 122.123 119.950 -0.046 0.000 2.411 64 F HA 0.264 4.791 4.527 0.000 0.000 0.355 64 F C 0.328 176.082 175.800 -0.076 0.000 1.117 64 F CA -0.435 57.519 58.000 -0.076 0.000 1.139 64 F CB 1.451 40.432 39.000 -0.032 0.000 1.120 64 F HN 0.080 8.380 8.300 -0.000 0.000 0.493 65 S N 1.823 117.543 115.700 0.034 0.000 2.549 65 S HA 0.918 5.388 4.470 0.000 0.000 0.280 65 S C -0.541 174.021 174.600 -0.064 0.000 1.109 65 S CA -0.875 57.325 58.200 -0.001 0.000 0.905 65 S CB 1.820 65.007 63.200 -0.020 0.000 1.081 65 S HN 0.821 9.131 8.310 -0.000 0.000 0.477 66 G N 0.393 109.181 108.800 -0.020 0.000 2.453 66 G HA2 0.774 4.734 3.960 0.000 0.000 0.323 66 G HA3 0.774 4.734 3.960 0.000 0.000 0.323 66 G C -0.576 174.342 174.900 0.030 0.000 1.198 66 G CA -0.396 44.696 45.100 -0.012 0.000 0.959 66 G HN 1.697 9.987 8.290 -0.000 0.000 0.482 67 S N -0.353 115.380 115.700 0.054 0.000 2.683 67 S HA 0.621 5.091 4.470 0.000 0.000 0.269 67 S C -1.501 173.144 174.600 0.075 0.000 1.165 67 S CA -0.919 57.310 58.200 0.049 0.000 0.840 67 S CB 0.862 64.071 63.200 0.015 0.000 1.169 67 S HN 0.608 8.918 8.310 -0.000 0.000 0.490 68 L N 1.133 122.385 121.223 0.049 0.000 2.313 68 L HA 0.623 4.963 4.340 0.000 0.000 0.283 68 L C -1.074 175.817 176.870 0.035 0.000 1.013 68 L CA -0.688 54.182 54.840 0.049 0.000 0.816 68 L CB 1.386 43.461 42.059 0.026 0.000 1.236 68 L HN 0.603 8.833 8.230 -0.000 0.000 0.419 69 I N 2.960 123.554 120.570 0.041 0.000 2.411 69 I HA 0.426 4.596 4.170 0.000 0.000 0.284 69 I C 0.957 177.091 176.117 0.029 0.000 1.012 69 I CA -0.156 61.160 61.300 0.028 0.000 1.119 69 I CB 1.496 39.510 38.000 0.024 0.000 1.261 69 I HN 0.874 9.084 8.210 -0.000 0.000 0.448 70 G N 6.277 115.089 108.800 0.020 0.000 2.622 70 G HA2 -0.357 3.603 3.960 0.000 0.000 0.307 70 G HA3 -0.357 3.603 3.960 0.000 0.000 0.307 70 G C 0.649 175.562 174.900 0.022 0.000 1.226 70 G CA 0.509 45.620 45.100 0.019 0.000 0.997 70 G HN 0.611 8.901 8.290 -0.000 0.000 0.551 71 N N 1.980 120.695 118.700 0.026 0.000 2.398 71 N HA 0.154 4.894 4.740 0.000 0.000 0.188 71 N C 0.639 176.171 175.510 0.036 0.000 1.122 71 N CA 0.924 53.990 53.050 0.027 0.000 0.866 71 N CB 0.255 38.758 38.487 0.027 0.000 0.970 71 N HN 0.579 8.959 8.380 -0.000 0.000 0.462 72 K N -0.191 120.238 120.400 0.049 0.000 2.281 72 K HA 0.667 4.987 4.320 0.000 0.000 0.242 72 K C -0.693 175.966 176.600 0.098 0.000 0.971 72 K CA -0.902 55.429 56.287 0.072 0.000 0.834 72 K CB 2.210 34.764 32.500 0.089 0.000 1.181 72 K HN -0.130 8.120 8.250 -0.000 0.000 0.435 73 A N 0.882 123.785 122.820 0.139 0.000 2.327 73 A HA 0.681 5.001 4.320 0.000 0.000 0.283 73 A C -0.747 177.067 177.584 0.384 0.000 1.127 73 A CA -0.319 51.858 52.037 0.233 0.000 0.810 73 A CB 0.608 19.740 19.000 0.221 0.000 1.066 73 A HN 0.695 8.845 8.150 -0.000 0.000 0.492 74 A N 1.327 124.343 122.820 0.328 0.000 2.449 74 A HA 0.654 4.974 4.320 0.000 0.000 0.302 74 A C -1.215 176.242 177.584 -0.212 0.000 1.048 74 A CA -0.452 51.671 52.037 0.143 0.000 0.708 74 A CB 1.248 20.269 19.000 0.035 0.000 1.274 74 A HN 1.569 9.719 8.150 -0.000 0.000 0.410 75 L N 1.849 122.636 121.223 -0.726 0.000 2.298 75 L HA 0.681 5.021 4.340 0.000 0.000 0.284 75 L C -0.437 176.125 176.870 -0.512 0.000 1.013 75 L CA 0.358 54.605 54.840 -0.989 0.000 0.824 75 L CB 1.680 42.588 42.059 -1.918 0.000 1.221 75 L HN 0.619 8.849 8.230 -0.000 0.000 0.418 76 T N 6.502 120.863 114.554 -0.321 0.000 2.794 76 T HA 0.583 4.933 4.350 0.000 0.000 0.280 76 T C -0.057 174.497 174.700 -0.243 0.000 0.987 76 T CA -0.081 61.879 62.100 -0.234 0.000 0.993 76 T CB 0.829 69.603 68.868 -0.158 0.000 0.939 76 T HN 0.424 8.664 8.240 -0.000 0.000 0.449 77 I N 3.224 123.624 120.570 -0.282 0.000 2.359 77 I HA 0.236 4.406 4.170 0.000 0.000 0.284 77 I C 0.164 176.108 176.117 -0.288 0.000 1.018 77 I CA -0.660 60.407 61.300 -0.388 0.000 1.173 77 I CB 1.205 38.929 38.000 -0.460 0.000 1.326 77 I HN 0.509 8.719 8.210 -0.000 0.000 0.462 78 T N 4.598 118.996 114.554 -0.261 0.000 2.747 78 T HA 0.447 4.797 4.350 0.000 0.000 0.301 78 T C 0.654 175.248 174.700 -0.175 0.000 0.952 78 T CA -0.347 61.646 62.100 -0.179 0.000 0.983 78 T CB 0.774 69.561 68.868 -0.133 0.000 0.930 78 T HN 1.011 9.251 8.240 -0.000 0.000 0.494 79 G N 2.768 111.479 108.800 -0.148 0.000 2.756 79 G HA2 0.104 4.064 3.960 0.000 0.000 0.272 79 G HA3 0.104 4.064 3.960 0.000 0.000 0.272 79 G C 0.134 174.947 174.900 -0.145 0.000 1.128 79 G CA -0.628 44.398 45.100 -0.123 0.000 1.145 79 G HN 1.129 9.419 8.290 -0.000 0.000 0.545 80 A N 1.294 124.032 122.820 -0.138 0.000 2.540 80 A HA 0.544 4.864 4.320 0.000 0.000 0.239 80 A C 0.674 178.209 177.584 -0.082 0.000 1.061 80 A CA 0.499 52.458 52.037 -0.130 0.000 0.758 80 A CB 0.376 19.316 19.000 -0.100 0.000 0.991 80 A HN 0.645 8.795 8.150 -0.000 0.000 0.502 81 Q N 0.579 120.341 119.800 -0.064 0.000 2.297 81 Q HA 0.340 4.680 4.340 0.000 0.000 0.268 81 Q C 1.499 177.503 176.000 0.007 0.000 1.045 81 Q CA 0.266 56.055 55.803 -0.023 0.000 0.861 81 Q CB 1.313 30.045 28.738 -0.011 0.000 1.344 81 Q HN 0.947 9.217 8.270 -0.000 0.000 0.452 82 T N -1.958 112.603 114.554 0.011 0.000 2.788 82 T HA -0.183 4.167 4.350 0.000 0.000 0.268 82 T C 1.149 175.872 174.700 0.038 0.000 1.044 82 T CA 1.644 63.756 62.100 0.020 0.000 1.139 82 T CB -0.017 68.858 68.868 0.012 0.000 0.867 82 T HN 0.692 8.932 8.240 -0.000 0.000 0.454 83 E N 1.512 121.740 120.200 0.046 0.000 2.409 83 E HA -0.148 4.202 4.350 0.000 0.000 0.198 83 E C 0.859 177.524 176.600 0.108 0.000 1.024 83 E CA 0.993 57.430 56.400 0.062 0.000 0.861 83 E CB -0.430 29.307 29.700 0.062 0.000 0.788 83 E HN 0.487 8.847 8.360 -0.000 0.000 0.521 84 D N 1.563 122.045 120.400 0.137 0.000 2.363 84 D HA -0.055 4.585 4.640 0.000 0.000 0.220 84 D C 0.300 176.755 176.300 0.257 0.000 0.994 84 D CA 0.325 54.478 54.000 0.254 0.000 0.890 84 D CB -0.161 40.757 40.800 0.197 0.000 0.906 84 D HN 0.412 8.782 8.370 -0.000 0.000 0.530 85 E N 0.624 120.908 120.200 0.140 0.000 2.406 85 E HA 0.267 4.617 4.350 0.000 0.000 0.258 85 E C -0.501 176.145 176.600 0.078 0.000 1.043 85 E CA -0.234 56.233 56.400 0.111 0.000 0.929 85 E CB 0.258 29.990 29.700 0.054 0.000 0.969 85 E HN 0.121 8.481 8.360 -0.000 0.000 0.462 86 A N 4.246 127.120 122.820 0.090 0.000 2.410 86 A HA 0.437 4.757 4.320 0.000 0.000 0.300 86 A C -1.499 176.021 177.584 -0.106 0.000 1.077 86 A CA -0.850 51.134 52.037 -0.089 0.000 0.610 86 A CB 0.665 19.493 19.000 -0.287 0.000 1.371 86 A HN 0.535 8.685 8.150 -0.000 0.000 0.510 87 I N 0.820 121.232 120.570 -0.262 0.000 2.339 87 I HA 0.434 4.604 4.170 0.000 0.000 0.290 87 I C -1.452 174.423 176.117 -0.403 0.000 0.994 87 I CA -0.313 60.837 61.300 -0.250 0.000 1.191 87 I CB 1.228 39.079 38.000 -0.249 0.000 1.343 87 I HN 0.534 8.744 8.210 -0.000 0.000 0.458 88 Y N 5.999 126.226 120.300 -0.121 0.000 2.331 88 Y HA 0.472 5.023 4.550 0.000 0.000 0.338 88 Y C -0.442 175.462 175.900 0.005 0.000 0.976 88 Y CA -0.509 57.637 58.100 0.077 0.000 1.137 88 Y CB 0.938 39.530 38.460 0.221 0.000 1.172 88 Y HN 0.312 8.592 8.280 -0.000 0.000 0.478 89 F N 2.813 122.984 119.950 0.368 0.000 2.443 89 F HA 0.543 5.070 4.527 0.000 0.000 0.335 89 F C 0.340 176.249 175.800 0.181 0.000 1.104 89 F CA -1.041 57.133 58.000 0.290 0.000 1.013 89 F CB 0.988 40.166 39.000 0.297 0.000 1.136 89 F HN 0.539 8.839 8.300 -0.000 0.000 0.470 90 c N 1.451 120.078 118.600 0.045 0.000 2.399 90 c HA 0.997 5.567 4.570 0.000 0.000 0.348 90 c C -0.288 173.682 174.090 -0.199 0.000 1.183 90 c CA -0.714 55.297 56.329 -0.529 0.000 2.023 90 c CB 0.636 42.357 42.510 -1.315 0.000 2.361 90 c HN 1.072 9.302 8.230 -0.000 0.000 0.521 91 A N 2.435 125.043 122.820 -0.354 0.000 2.455 91 A HA 0.801 5.121 4.320 0.000 0.000 0.300 91 A C -1.158 176.242 177.584 -0.307 0.000 1.040 91 A CA -0.525 51.272 52.037 -0.399 0.000 0.697 91 A CB 0.849 19.386 19.000 -0.772 0.000 1.265 91 A HN 1.008 9.159 8.150 -0.000 0.000 0.407 92 L N 2.126 123.199 121.223 -0.250 0.000 2.346 92 L HA 0.481 4.821 4.340 0.000 0.000 0.276 92 L C -0.467 176.230 176.870 -0.287 0.000 1.006 92 L CA -0.546 54.127 54.840 -0.277 0.000 0.817 92 L CB 1.836 43.671 42.059 -0.374 0.000 1.272 92 L HN 0.838 9.068 8.230 -0.000 0.000 0.421 93 W N 3.412 124.467 121.300 -0.408 0.000 2.338 93 W HA 0.306 4.966 4.660 0.000 0.000 0.307 93 W C -1.535 174.713 176.519 -0.451 0.000 1.167 93 W CA -0.440 56.723 57.345 -0.304 0.000 1.208 93 W CB 1.041 30.446 29.460 -0.090 0.000 1.228 93 W HN 0.441 8.621 8.180 -0.000 0.000 0.499 94 Y N 4.820 124.593 120.300 -0.879 0.000 2.915 94 Y HA 0.057 4.607 4.550 0.000 0.000 0.350 94 Y C 1.316 176.807 175.900 -0.681 0.000 1.061 94 Y CA -0.218 57.501 58.100 -0.636 0.000 1.179 94 Y CB 0.481 38.582 38.460 -0.597 0.000 1.180 94 Y HN 0.539 8.819 8.280 -0.000 0.000 0.605 95 S N 0.962 116.432 115.700 -0.384 0.000 2.967 95 S HA -0.363 4.107 4.470 0.000 0.000 0.297 95 S C 0.978 175.549 174.600 -0.048 0.000 1.312 95 S CA 2.203 60.375 58.200 -0.047 0.000 1.163 95 S CB -0.869 62.357 63.200 0.043 0.000 1.377 95 S HN 0.980 9.290 8.310 -0.000 0.000 0.724 96 N N -1.384 117.023 118.700 -0.488 0.000 1.960 96 N HA 0.001 4.741 4.740 0.000 0.000 0.271 96 N C -0.251 174.849 175.510 -0.684 0.000 1.288 96 N CA 0.560 53.481 53.050 -0.215 0.000 0.759 96 N CB 0.024 38.526 38.487 0.025 0.000 1.444 96 N HN 0.707 9.087 8.380 -0.000 0.000 0.574 97 H N -0.548 117.801 119.070 -1.201 0.000 2.946 97 H HA 0.596 5.152 4.556 0.000 0.000 0.365 97 H C -1.346 173.515 175.328 -0.779 0.000 1.197 97 H CA -0.984 54.574 56.048 -0.817 0.000 1.131 97 H CB 1.437 31.018 29.762 -0.301 0.000 1.849 97 H HN 0.027 8.307 8.280 -0.000 0.000 0.555 98 L N 1.863 122.923 121.223 -0.272 0.000 2.322 98 L HA 0.502 4.842 4.340 0.000 0.000 0.279 98 L C -0.881 175.909 176.870 -0.132 0.000 1.036 98 L CA -1.084 53.692 54.840 -0.106 0.000 0.807 98 L CB 1.581 43.672 42.059 0.052 0.000 1.226 98 L HN 0.416 8.646 8.230 -0.000 0.000 0.433 99 V N 3.778 123.612 119.914 -0.134 0.000 2.656 99 V HA 0.411 4.531 4.120 0.000 0.000 0.307 99 V C -0.583 175.443 176.094 -0.113 0.000 1.051 99 V CA -0.581 61.706 62.300 -0.022 0.000 0.893 99 V CB 1.983 33.861 31.823 0.092 0.000 0.999 99 V HN 0.441 8.631 8.190 -0.000 0.000 0.426 100 F N 1.871 121.848 119.950 0.045 0.000 2.397 100 F HA 0.691 5.218 4.527 0.000 0.000 0.331 100 F C 1.175 177.026 175.800 0.084 0.000 1.090 100 F CA 0.086 58.115 58.000 0.048 0.000 1.065 100 F CB 1.396 40.408 39.000 0.020 0.000 1.184 100 F HN 0.615 8.915 8.300 -0.000 0.000 0.499 101 G N 0.469 109.446 108.800 0.295 0.000 2.621 101 G HA2 0.373 4.333 3.960 0.000 0.000 0.271 101 G HA3 0.373 4.333 3.960 0.000 0.000 0.271 101 G C 0.955 176.052 174.900 0.328 0.000 1.236 101 G CA -0.300 44.933 45.100 0.221 0.000 0.958 101 G HN 0.900 9.190 8.290 -0.000 0.000 0.512 102 G N -1.598 107.340 108.800 0.229 0.000 2.813 102 G HA2 0.481 4.441 3.960 0.000 0.000 0.209 102 G HA3 0.481 4.441 3.960 0.000 0.000 0.209 102 G C 0.941 175.951 174.900 0.184 0.000 1.150 102 G CA 0.929 46.170 45.100 0.236 0.000 0.785 102 G HN 1.949 10.239 8.290 -0.000 0.000 0.535 103 G N -1.554 107.267 108.800 0.035 0.000 2.719 103 G HA2 0.102 4.062 3.960 0.000 0.000 0.686 103 G HA3 0.102 4.062 3.960 0.000 0.000 0.686 103 G C -0.568 174.220 174.900 -0.188 0.000 1.201 103 G CA -0.378 44.441 45.100 -0.467 0.000 0.768 103 G HN 0.536 8.826 8.290 -0.000 0.000 0.629 104 T N 2.173 116.656 114.554 -0.119 0.000 2.809 104 T HA 0.487 4.837 4.350 0.000 0.000 0.284 104 T C 0.375 175.096 174.700 0.036 0.000 0.992 104 T CA -0.552 61.562 62.100 0.024 0.000 0.957 104 T CB 1.442 70.391 68.868 0.134 0.000 0.942 104 T HN 0.698 8.938 8.240 -0.000 0.000 0.439 105 K N 3.869 124.278 120.400 0.014 0.000 2.316 105 K HA 0.363 4.683 4.320 0.000 0.000 0.289 105 K C -0.674 175.972 176.600 0.077 0.000 1.070 105 K CA -0.653 55.652 56.287 0.030 0.000 0.928 105 K CB 0.306 32.809 32.500 0.006 0.000 1.039 105 K HN 0.345 8.595 8.250 -0.000 0.000 0.480 106 L N 4.331 125.639 121.223 0.142 0.000 2.275 106 L HA 0.344 4.684 4.340 0.000 0.000 0.288 106 L C -0.890 176.033 176.870 0.087 0.000 1.046 106 L CA 0.315 55.229 54.840 0.123 0.000 0.805 106 L CB 1.744 43.914 42.059 0.185 0.000 1.193 106 L HN 0.570 8.800 8.230 -0.000 0.000 0.426 107 T N 4.587 119.170 114.554 0.047 0.000 2.797 107 T HA 0.564 4.914 4.350 0.000 0.000 0.279 107 T C -0.724 173.989 174.700 0.022 0.000 0.991 107 T CA -0.386 61.734 62.100 0.032 0.000 0.979 107 T CB 1.409 70.289 68.868 0.019 0.000 0.943 107 T HN 0.334 8.574 8.240 -0.000 0.000 0.444 108 V N 5.320 125.247 119.914 0.022 0.000 2.357 108 V HA 0.391 4.511 4.120 0.000 0.000 0.284 108 V C 0.352 176.449 176.094 0.004 0.000 1.018 108 V CA -0.804 61.502 62.300 0.010 0.000 0.841 108 V CB 0.827 32.658 31.823 0.014 0.000 0.991 108 V HN 0.756 8.946 8.190 -0.000 0.000 0.437 109 L N 0.000 121.222 121.223 -0.002 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 109 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 109 L HN 0.000 8.230 8.230 -0.000 0.000 0.502