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 2doe_1_A DATA FIRST_RESID 777 DATA SEQUENCE GSSGSSGEKE DSKTRGEKIK SDFFELLSNH HLDSQSRWSK VKDKVESDPR DATA SEQUENCE YKAVDSSSMR EDLFKQYIEK IAKNLDSSGP SSG 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 777 G HA2 0.000 nan 3.960 nan 0.000 0.244 777 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 777 G C 0.000 174.906 174.900 0.010 0.000 0.946 777 G CA 0.000 45.112 45.100 0.019 0.000 0.502 778 S N -1.126 114.578 115.700 0.006 0.000 2.591 778 S HA 0.138 4.609 4.470 0.002 0.000 0.235 778 S C 0.587 175.188 174.600 0.002 0.000 1.074 778 S CA 0.265 58.466 58.200 0.002 0.000 0.925 778 S CB 0.515 63.714 63.200 -0.002 0.000 0.818 778 S HN 0.056 8.369 8.310 0.006 0.000 0.535 779 S N 3.435 119.137 115.700 0.002 0.000 2.546 779 S HA 0.023 4.492 4.470 -0.001 0.000 0.290 779 S C -0.015 174.589 174.600 0.006 0.000 1.262 779 S CA 0.661 58.862 58.200 0.002 0.000 1.083 779 S CB 0.273 63.472 63.200 -0.001 0.000 0.859 779 S HN -0.340 7.971 8.310 0.001 0.000 0.495 780 G N 1.453 110.256 108.800 0.005 0.000 2.432 780 G HA2 0.297 4.263 3.960 0.009 0.000 0.331 780 G HA3 0.297 4.260 3.960 0.005 0.000 0.331 780 G C -1.852 173.051 174.900 0.006 0.000 1.170 780 G CA -0.293 44.811 45.100 0.006 0.000 0.943 780 G HN 0.039 8.330 8.290 0.002 0.000 0.483 781 S N -0.447 115.258 115.700 0.008 0.000 2.583 781 S HA -0.023 4.450 4.470 0.006 0.000 0.294 781 S C -0.952 173.654 174.600 0.009 0.000 1.121 781 S CA -0.542 57.663 58.200 0.008 0.000 0.910 781 S CB 1.385 64.591 63.200 0.009 0.000 1.102 781 S HN -0.167 8.149 8.310 0.009 0.000 0.451 782 S N 3.611 119.316 115.700 0.007 0.000 2.603 782 S HA 0.034 4.509 4.470 0.008 0.000 0.268 782 S C 0.959 175.564 174.600 0.009 0.000 1.317 782 S CA 0.057 58.262 58.200 0.007 0.000 1.012 782 S CB 0.444 63.648 63.200 0.005 0.000 0.926 782 S HN 0.399 8.713 8.310 0.006 0.000 0.539 783 G N 1.526 110.332 108.800 0.010 0.000 2.568 783 G HA2 -0.241 3.726 3.960 0.012 0.000 0.334 783 G HA3 -0.241 3.725 3.960 0.010 0.000 0.334 783 G C -1.828 173.081 174.900 0.015 0.000 1.348 783 G CA 0.350 45.457 45.100 0.012 0.000 0.949 783 G HN 0.036 8.331 8.290 0.009 0.000 0.532 784 E N -0.716 119.494 120.200 0.015 0.000 2.291 784 E HA 0.064 4.425 4.350 0.018 0.000 0.276 784 E C -1.498 175.111 176.600 0.015 0.000 0.896 784 E CA -0.734 55.677 56.400 0.018 0.000 0.774 784 E CB 1.534 31.248 29.700 0.024 0.000 1.227 784 E HN 0.013 8.381 8.360 0.014 0.000 0.413 785 K N 4.563 124.971 120.400 0.013 0.000 2.274 785 K HA 0.283 4.609 4.320 0.010 0.000 0.262 785 K C 0.009 176.615 176.600 0.011 0.000 0.961 785 K CA -0.432 55.861 56.287 0.010 0.000 0.833 785 K CB 1.204 33.709 32.500 0.007 0.000 1.102 785 K HN 0.368 8.626 8.250 0.013 0.000 0.436 786 E N 3.321 123.528 120.200 0.010 0.000 2.282 786 E HA 0.154 4.510 4.350 0.011 0.000 0.247 786 E C -1.231 175.374 176.600 0.007 0.000 1.113 786 E CA -0.732 55.674 56.400 0.010 0.000 1.095 786 E CB -0.869 28.839 29.700 0.013 0.000 1.328 786 E HN 0.316 8.682 8.360 0.010 0.000 0.463 787 D N 3.081 123.484 120.400 0.004 0.000 2.326 787 D HA 0.152 4.794 4.640 0.003 0.000 0.251 787 D C -0.292 176.008 176.300 0.000 0.000 1.023 787 D CA -1.261 52.740 54.000 0.002 0.000 0.966 787 D CB 1.947 42.748 40.800 0.001 0.000 1.156 787 D HN -0.436 7.936 8.370 0.004 0.000 0.494 788 S N 0.045 115.745 115.700 -0.000 0.000 2.357 788 S HA -0.275 4.194 4.470 -0.002 0.000 0.221 788 S C 1.561 176.158 174.600 -0.005 0.000 1.031 788 S CA 2.206 60.405 58.200 -0.002 0.000 0.982 788 S CB 0.375 63.574 63.200 -0.002 0.000 0.853 788 S HN 0.119 8.429 8.310 0.000 0.000 0.458 789 K N -0.697 119.700 120.400 -0.005 0.000 2.097 789 K HA -0.193 4.122 4.320 -0.008 0.000 0.214 789 K C 0.593 177.187 176.600 -0.010 0.000 1.052 789 K CA 1.747 58.030 56.287 -0.007 0.000 0.932 789 K CB 0.093 32.589 32.500 -0.006 0.000 0.716 789 K HN -0.082 8.166 8.250 -0.004 0.000 0.455 790 T N -2.051 112.498 114.554 -0.009 0.000 2.965 790 T HA 0.090 4.430 4.350 -0.016 0.000 0.306 790 T C -1.766 172.929 174.700 -0.009 0.000 0.991 790 T CA -1.077 61.015 62.100 -0.012 0.000 1.001 790 T CB 0.105 68.966 68.868 -0.013 0.000 0.984 790 T HN -0.577 7.658 8.240 -0.006 0.002 0.446 791 R N 7.702 128.195 120.500 -0.012 0.000 2.865 791 R HA 0.394 4.732 4.340 -0.002 0.000 0.370 791 R C -0.067 176.225 176.300 -0.013 0.000 1.168 791 R CA -1.179 54.916 56.100 -0.008 0.000 1.058 791 R CB -0.896 29.401 30.300 -0.005 0.000 1.419 791 R HN 0.267 8.527 8.270 -0.017 0.000 0.580 792 G N 0.868 109.657 108.800 -0.018 0.000 2.403 792 G HA2 -0.268 3.665 3.960 -0.045 0.000 0.216 792 G HA3 -0.268 3.670 3.960 -0.036 0.000 0.216 792 G C 0.232 175.125 174.900 -0.011 0.000 1.154 792 G CA 1.474 46.557 45.100 -0.029 0.000 0.784 792 G HN -0.424 7.789 8.290 -0.016 0.067 0.538 793 E N 1.213 121.418 120.200 0.008 0.000 2.055 793 E HA -0.483 3.891 4.350 0.040 0.000 0.209 793 E C 2.022 178.648 176.600 0.044 0.000 1.036 793 E CA 3.860 60.278 56.400 0.031 0.000 0.849 793 E CB -1.088 28.631 29.700 0.032 0.000 0.767 793 E HN 0.344 8.706 8.360 0.004 0.000 0.461 794 K N -1.540 118.882 120.400 0.035 0.000 2.074 794 K HA -0.281 4.075 4.320 0.059 0.000 0.209 794 K C 2.099 178.727 176.600 0.046 0.000 1.048 794 K CA 2.680 58.994 56.287 0.044 0.000 0.926 794 K CB -0.739 31.781 32.500 0.032 0.000 0.713 794 K HN -0.094 8.171 8.250 0.026 0.000 0.444 795 I N 0.300 120.881 120.570 0.018 0.000 2.264 795 I HA -0.456 3.724 4.170 0.017 0.000 0.248 795 I C 2.295 178.418 176.117 0.009 0.000 1.111 795 I CA 3.709 65.009 61.300 -0.001 0.000 1.382 795 I CB -0.329 37.639 38.000 -0.053 0.000 1.060 795 I HN -0.740 7.392 8.210 0.007 0.082 0.418 796 K N -0.057 120.347 120.400 0.007 0.000 2.026 796 K HA -0.416 3.848 4.320 -0.092 0.000 0.208 796 K C 2.262 178.937 176.600 0.126 0.000 1.048 796 K CA 3.686 59.977 56.287 0.007 0.000 0.929 796 K CB -0.188 32.339 32.500 0.045 0.000 0.713 796 K HN 0.287 8.437 8.250 0.009 0.106 0.439 797 S N -0.719 115.091 115.700 0.185 0.000 2.359 797 S HA -0.335 4.367 4.470 0.385 0.000 0.224 797 S C 2.113 176.847 174.600 0.225 0.000 1.035 797 S CA 3.789 62.139 58.200 0.250 0.000 1.018 797 S CB -0.469 62.832 63.200 0.168 0.000 0.876 797 S HN -0.453 7.939 8.310 0.137 0.000 0.448 798 D N 0.906 121.402 120.400 0.160 0.000 2.104 798 D HA -0.324 4.394 4.640 0.130 0.000 0.194 798 D C 2.202 178.609 176.300 0.179 0.000 0.994 798 D CA 3.696 57.784 54.000 0.146 0.000 0.830 798 D CB -0.341 40.528 40.800 0.116 0.000 0.959 798 D HN -0.450 7.998 8.370 0.130 0.000 0.452 799 F N 1.458 121.398 119.950 -0.017 0.000 2.043 799 F HA -0.453 4.062 4.527 -0.020 0.000 0.297 799 F C 1.515 177.303 175.800 -0.019 0.000 1.121 799 F CA 3.533 61.490 58.000 -0.072 0.000 1.199 799 F CB -0.083 38.781 39.000 -0.227 0.000 0.968 799 F HN -0.495 7.953 8.300 0.247 0.000 0.478 800 F N -2.835 117.188 119.950 0.121 0.000 2.065 800 F HA -0.547 3.919 4.527 -0.101 0.000 0.298 800 F C 2.187 177.946 175.800 -0.069 0.000 1.112 800 F CA 3.428 61.436 58.000 0.013 0.000 1.212 800 F CB -0.783 38.323 39.000 0.177 0.000 0.975 800 F HN -0.396 7.952 8.300 0.080 0.000 0.476 801 E N -0.407 119.924 120.200 0.218 0.000 2.068 801 E HA -0.478 3.947 4.350 0.125 0.000 0.207 801 E C 2.564 179.187 176.600 0.038 0.000 1.032 801 E CA 3.083 59.553 56.400 0.117 0.000 0.839 801 E CB -0.141 29.627 29.700 0.112 0.000 0.758 801 E HN -0.359 8.170 8.360 0.283 0.000 0.457 802 L N -0.267 120.964 121.223 0.012 0.000 1.944 802 L HA -0.440 3.941 4.340 0.069 0.000 0.218 802 L C 1.701 178.542 176.870 -0.048 0.000 1.075 802 L CA 3.410 58.250 54.840 -0.000 0.000 0.767 802 L CB -0.222 41.811 42.059 -0.043 0.000 0.890 802 L HN -0.449 7.799 8.230 0.030 0.000 0.434 803 L N -3.175 117.906 121.223 -0.236 0.000 1.976 803 L HA -0.621 3.549 4.340 -0.284 0.000 0.223 803 L C 2.777 179.520 176.870 -0.212 0.000 1.081 803 L CA 3.345 58.022 54.840 -0.272 0.000 0.784 803 L CB -0.899 40.949 42.059 -0.353 0.000 0.896 803 L HN -0.353 7.683 8.230 -0.324 0.000 0.438 804 S N -0.774 114.730 115.700 -0.328 0.000 2.374 804 S HA -0.445 3.821 4.470 -0.340 0.000 0.227 804 S C 2.353 176.916 174.600 -0.062 0.000 1.037 804 S CA 3.270 61.328 58.200 -0.237 0.000 1.024 804 S CB -0.446 62.708 63.200 -0.077 0.000 0.861 804 S HN 0.326 8.432 8.310 -0.340 0.000 0.456 805 N N 0.625 119.299 118.700 -0.043 0.000 2.272 805 N HA -0.230 4.425 4.740 -0.142 0.000 0.185 805 N C 1.173 176.536 175.510 -0.245 0.000 1.014 805 N CA 2.105 55.091 53.050 -0.107 0.000 0.870 805 N CB -0.223 38.241 38.487 -0.038 0.000 0.975 805 N HN -0.029 8.248 8.380 -0.027 0.086 0.433 806 H N -2.036 116.906 119.070 -0.212 0.000 2.749 806 H HA 0.043 4.472 4.556 -0.211 0.000 0.306 806 H C -1.057 174.227 175.328 -0.073 0.000 1.091 806 H CA -0.241 55.707 56.048 -0.167 0.000 1.180 806 H CB -0.812 28.896 29.762 -0.090 0.000 1.349 806 H HN -0.524 7.672 8.280 0.138 0.167 0.570 807 H N -4.281 114.828 119.070 0.064 0.000 2.355 807 H HA -0.393 4.196 4.556 0.055 0.000 0.324 807 H C -0.175 175.198 175.328 0.076 0.000 1.015 807 H CA -0.056 56.025 56.048 0.055 0.000 1.101 807 H CB -2.894 26.887 29.762 0.031 0.000 1.555 807 H HN -0.381 7.570 8.280 -0.327 0.133 0.386 808 L N -1.511 119.811 121.223 0.164 0.000 2.581 808 L HA -0.427 4.008 4.340 0.159 0.000 0.299 808 L C -0.087 176.872 176.870 0.148 0.000 1.261 808 L CA 1.860 56.786 54.840 0.142 0.000 0.866 808 L CB 0.332 42.437 42.059 0.076 0.000 1.113 808 L HN -0.232 8.069 8.230 0.109 -0.005 0.514 809 D N 0.489 120.967 120.400 0.131 0.000 2.601 809 D HA 0.376 5.074 4.640 0.096 0.000 0.230 809 D C 0.090 176.442 176.300 0.086 0.000 1.106 809 D CA -0.780 53.281 54.000 0.102 0.000 0.873 809 D CB 3.847 44.702 40.800 0.092 0.000 1.515 809 D HN 0.034 8.490 8.370 0.143 0.000 0.468 810 S N 2.032 117.771 115.700 0.064 0.000 2.392 810 S HA -0.423 4.071 4.470 0.040 0.000 0.232 810 S C 0.653 175.289 174.600 0.060 0.000 1.041 810 S CA 2.531 60.760 58.200 0.049 0.000 1.026 810 S CB -0.043 63.179 63.200 0.036 0.000 0.845 810 S HN 0.356 8.701 8.310 0.059 0.000 0.465 811 Q N -0.095 119.747 119.800 0.069 0.000 2.265 811 Q HA 0.047 4.432 4.340 0.075 0.000 0.217 811 Q C -0.417 175.652 176.000 0.114 0.000 0.916 811 Q CA -0.559 55.292 55.803 0.079 0.000 0.948 811 Q CB -0.141 28.636 28.738 0.064 0.000 1.020 811 Q HN -0.068 8.226 8.270 0.066 0.015 0.462 812 S N 1.825 117.610 115.700 0.142 0.000 2.549 812 S HA -0.096 4.503 4.470 0.215 0.000 0.283 812 S C -1.268 173.526 174.600 0.323 0.000 1.320 812 S CA 1.295 59.638 58.200 0.239 0.000 1.058 812 S CB 0.612 63.970 63.200 0.262 0.000 0.882 812 S HN -0.356 7.820 8.310 0.111 0.200 0.498 813 R N 4.844 125.539 120.500 0.324 0.000 2.476 813 R HA 0.194 4.743 4.340 0.348 0.000 0.305 813 R C -0.069 176.364 176.300 0.221 0.000 0.965 813 R CA -1.120 55.150 56.100 0.284 0.000 0.867 813 R CB 1.214 31.599 30.300 0.141 0.000 1.176 813 R HN 0.391 8.819 8.270 0.264 0.000 0.447 814 W N 7.129 128.447 121.300 0.030 0.000 2.290 814 W HA -0.543 3.435 4.660 -1.138 0.000 0.323 814 W C 0.480 176.839 176.519 -0.266 0.000 1.260 814 W CA 3.507 60.619 57.345 -0.388 0.000 1.266 814 W CB -0.097 29.271 29.460 -0.154 0.000 1.149 814 W HN 0.770 9.297 8.180 0.579 0.000 0.482 815 S N -2.457 113.114 115.700 -0.215 0.000 2.374 815 S HA -0.402 3.773 4.470 -0.492 0.000 0.227 815 S C 1.976 176.366 174.600 -0.348 0.000 1.037 815 S CA 3.497 61.502 58.200 -0.324 0.000 1.024 815 S CB -0.648 62.485 63.200 -0.112 0.000 0.861 815 S HN 0.060 8.405 8.310 0.059 0.000 0.456 816 K N 1.567 121.833 120.400 -0.223 0.000 1.980 816 K HA -0.184 4.033 4.320 -0.171 0.000 0.208 816 K C 2.322 178.756 176.600 -0.277 0.000 1.043 816 K CA 2.232 58.410 56.287 -0.181 0.000 0.938 816 K CB -0.303 32.163 32.500 -0.057 0.000 0.724 816 K HN -0.485 7.573 8.250 -0.130 0.115 0.438 817 V N 0.741 120.476 119.914 -0.298 0.000 2.439 817 V HA -0.481 3.483 4.120 -0.260 0.000 0.253 817 V C 1.529 177.255 176.094 -0.613 0.000 1.074 817 V CA 4.174 66.243 62.300 -0.383 0.000 1.076 817 V CB 0.005 31.603 31.823 -0.375 0.000 0.664 817 V HN 0.138 8.203 8.190 -0.207 0.000 0.461 818 K N -0.496 119.364 120.400 -0.900 0.000 2.031 818 K HA -0.324 3.355 4.320 -1.068 0.000 0.205 818 K C 1.732 177.893 176.600 -0.732 0.000 1.049 818 K CA 3.855 59.503 56.287 -1.065 0.000 0.939 818 K CB -0.316 31.306 32.500 -1.464 0.000 0.717 818 K HN 0.371 7.937 8.250 -0.929 0.126 0.438 819 D N -1.879 118.207 120.400 -0.523 0.000 2.350 819 D HA -0.162 4.261 4.640 -0.360 0.000 0.216 819 D C 1.617 177.750 176.300 -0.278 0.000 0.968 819 D CA 2.424 56.212 54.000 -0.352 0.000 0.894 819 D CB -0.001 40.650 40.800 -0.249 0.000 0.909 819 D HN -0.404 7.577 8.370 -0.519 0.077 0.520 820 K N -3.249 116.979 120.400 -0.286 0.000 2.214 820 K HA 0.091 4.353 4.320 -0.096 0.000 0.201 820 K C 1.548 178.045 176.600 -0.172 0.000 1.049 820 K CA 1.012 57.210 56.287 -0.148 0.000 0.978 820 K CB 1.426 33.906 32.500 -0.034 0.000 0.842 820 K HN -0.419 7.434 8.250 -0.367 0.176 0.474 821 V N -5.418 114.270 119.914 -0.376 0.000 2.719 821 V HA -0.042 3.941 4.120 -0.228 0.000 0.252 821 V C 1.725 177.607 176.094 -0.353 0.000 1.065 821 V CA 3.126 65.217 62.300 -0.349 0.000 1.086 821 V CB -0.193 31.412 31.823 -0.364 0.000 0.700 821 V HN 0.055 7.851 8.190 -0.471 0.111 0.467 822 E N 1.369 121.200 120.200 -0.616 0.000 2.114 822 E HA -0.463 3.319 4.350 -0.946 0.000 0.199 822 E C 1.511 177.981 176.600 -0.216 0.000 1.008 822 E CA 3.086 59.122 56.400 -0.607 0.000 0.810 822 E CB -1.617 27.760 29.700 -0.537 0.000 0.739 822 E HN 0.378 8.217 8.360 -0.659 0.125 0.456 823 S N -1.269 114.337 115.700 -0.157 0.000 2.402 823 S HA -0.288 4.145 4.470 -0.062 0.000 0.233 823 S C 0.533 175.122 174.600 -0.018 0.000 1.030 823 S CA 1.603 59.762 58.200 -0.068 0.000 1.003 823 S CB 0.033 63.202 63.200 -0.051 0.000 0.813 823 S HN -0.369 7.818 8.310 -0.192 0.007 0.477 824 D N -0.268 120.130 120.400 -0.002 0.000 2.302 824 D HA 0.204 4.869 4.640 0.041 0.000 0.248 824 D C -0.900 175.455 176.300 0.092 0.000 1.094 824 D CA -2.535 51.495 54.000 0.050 0.000 0.897 824 D CB 1.649 42.493 40.800 0.073 0.000 1.200 824 D HN -0.384 7.799 8.370 -0.041 0.162 0.429 825 P HA -0.092 4.384 4.420 0.093 0.000 0.223 825 P C 0.807 178.172 177.300 0.109 0.000 1.151 825 P CA 1.377 64.530 63.100 0.088 0.000 0.787 825 P CB 0.781 32.515 31.700 0.056 0.000 0.788 826 R N -2.008 118.563 120.500 0.119 0.000 2.091 826 R HA -0.309 4.087 4.340 0.093 0.000 0.238 826 R C 2.743 179.150 176.300 0.178 0.000 1.136 826 R CA 3.093 59.270 56.100 0.129 0.000 0.959 826 R CB -0.479 29.900 30.300 0.132 0.000 0.856 826 R HN -0.360 8.177 8.270 0.108 -0.202 0.437 827 Y N -1.204 119.156 120.300 0.101 0.000 2.333 827 Y HA -0.254 4.466 4.550 0.283 0.000 0.290 827 Y C 0.794 176.742 175.900 0.079 0.000 1.144 827 Y CA 2.568 60.757 58.100 0.147 0.000 1.228 827 Y CB -0.371 38.145 38.460 0.093 0.000 0.985 827 Y HN -0.550 7.904 8.280 0.305 0.009 0.542 828 K N -3.559 116.910 120.400 0.116 0.000 2.288 828 K HA -0.258 4.030 4.320 -0.054 0.000 0.201 828 K C 0.378 176.928 176.600 -0.084 0.000 1.048 828 K CA 1.643 57.934 56.287 0.006 0.000 0.956 828 K CB 0.025 32.576 32.500 0.085 0.000 0.746 828 K HN -0.594 7.632 8.250 0.214 0.153 0.461 829 A N -1.394 121.391 122.820 -0.059 0.000 1.883 829 A HA -0.196 4.094 4.320 -0.049 0.000 0.217 829 A C 0.350 177.847 177.584 -0.144 0.000 1.186 829 A CA 1.916 53.910 52.037 -0.071 0.000 0.624 829 A CB -0.025 18.956 19.000 -0.031 0.000 0.822 829 A HN -0.599 7.385 8.150 -0.006 0.163 0.444 830 V N -0.534 119.235 119.914 -0.242 0.000 2.446 830 V HA -0.213 3.744 4.120 -0.272 0.000 0.276 830 V C -0.057 175.864 176.094 -0.288 0.000 1.030 830 V CA 1.003 63.106 62.300 -0.329 0.000 1.033 830 V CB -1.103 30.385 31.823 -0.559 0.000 0.993 830 V HN -0.642 7.399 8.190 -0.247 0.000 0.477 831 D N 6.849 127.128 120.400 -0.201 0.000 2.259 831 D HA -0.025 4.528 4.640 -0.145 0.000 0.216 831 D C 0.263 176.480 176.300 -0.139 0.000 0.961 831 D CA 1.523 55.435 54.000 -0.147 0.000 0.878 831 D CB 0.692 41.432 40.800 -0.100 0.000 1.009 831 D HN 0.219 8.479 8.370 -0.184 0.000 0.490 832 S N 0.454 116.064 115.700 -0.151 0.000 2.488 832 S HA 0.031 4.443 4.470 -0.097 0.000 0.278 832 S C 0.894 175.401 174.600 -0.154 0.000 1.259 832 S CA 0.097 58.219 58.200 -0.131 0.000 1.061 832 S CB 0.671 63.796 63.200 -0.125 0.000 0.910 832 S HN -0.250 7.962 8.310 -0.165 0.000 0.491 833 S N 7.812 123.451 115.700 -0.102 0.000 2.355 833 S HA -0.228 4.196 4.470 -0.077 0.000 0.222 833 S C 1.737 176.258 174.600 -0.131 0.000 1.031 833 S CA 3.024 61.175 58.200 -0.082 0.000 0.993 833 S CB -0.183 63.007 63.200 -0.016 0.000 0.859 833 S HN 0.681 8.946 8.310 -0.075 0.000 0.453 834 S N 1.850 117.483 115.700 -0.111 0.000 2.389 834 S HA -0.306 4.099 4.470 -0.109 0.000 0.231 834 S C 1.939 176.449 174.600 -0.151 0.000 1.052 834 S CA 3.746 61.878 58.200 -0.114 0.000 1.053 834 S CB -0.548 62.603 63.200 -0.082 0.000 0.886 834 S HN 0.387 8.645 8.310 -0.087 0.000 0.456 835 M N -1.008 118.482 119.600 -0.182 0.000 2.159 835 M HA -0.267 4.110 4.480 -0.171 0.000 0.263 835 M C 2.470 178.582 176.300 -0.314 0.000 1.063 835 M CA 2.971 58.131 55.300 -0.235 0.000 1.110 835 M CB -1.153 31.276 32.600 -0.286 0.000 1.374 835 M HN 0.063 8.244 8.290 -0.171 0.006 0.411 836 R N -0.409 119.874 120.500 -0.361 0.000 2.075 836 R HA -0.356 3.695 4.340 -0.482 0.000 0.230 836 R C 2.120 178.194 176.300 -0.377 0.000 1.140 836 R CA 3.705 59.592 56.100 -0.355 0.000 0.928 836 R CB -0.512 29.674 30.300 -0.191 0.000 0.834 836 R HN 0.133 8.095 8.270 -0.309 0.122 0.429 837 E N -1.131 118.744 120.200 -0.542 0.000 2.049 837 E HA -0.419 3.412 4.350 -0.864 0.000 0.198 837 E C 2.546 179.042 176.600 -0.173 0.000 1.007 837 E CA 3.343 59.429 56.400 -0.523 0.000 0.809 837 E CB -0.382 29.082 29.700 -0.393 0.000 0.749 837 E HN -0.442 7.647 8.360 -0.450 0.000 0.450 838 D N -0.298 120.031 120.400 -0.119 0.000 2.087 838 D HA -0.243 4.382 4.640 -0.025 0.000 0.192 838 D C 2.367 178.694 176.300 0.044 0.000 0.993 838 D CA 3.359 57.338 54.000 -0.034 0.000 0.828 838 D CB 0.140 40.915 40.800 -0.042 0.000 0.968 838 D HN -0.139 8.136 8.370 -0.158 0.000 0.448 839 L N -1.158 120.099 121.223 0.056 0.000 1.956 839 L HA -0.488 3.973 4.340 0.202 0.000 0.216 839 L C 1.987 179.041 176.870 0.307 0.000 1.073 839 L CA 3.464 58.403 54.840 0.164 0.000 0.762 839 L CB -0.311 41.788 42.059 0.068 0.000 0.889 839 L HN -0.129 7.970 8.230 -0.029 0.114 0.433 840 F N -0.952 119.107 119.950 0.181 0.000 2.065 840 F HA -0.593 4.022 4.527 0.147 0.000 0.298 840 F C 1.478 177.364 175.800 0.144 0.000 1.112 840 F CA 3.742 61.824 58.000 0.136 0.000 1.212 840 F CB -0.119 38.903 39.000 0.037 0.000 0.975 840 F HN 0.265 8.836 8.300 0.451 0.000 0.476 841 K N -1.639 118.751 120.400 -0.016 0.000 2.063 841 K HA -0.498 3.665 4.320 -0.261 0.000 0.208 841 K C 2.507 179.072 176.600 -0.058 0.000 1.048 841 K CA 3.602 59.826 56.287 -0.106 0.000 0.928 841 K CB -0.393 32.105 32.500 -0.002 0.000 0.713 841 K HN 0.163 8.385 8.250 0.139 0.112 0.442 842 Q N -0.730 119.103 119.800 0.055 0.000 2.014 842 Q HA -0.378 3.985 4.340 0.038 0.000 0.207 842 Q C 2.329 178.378 176.000 0.082 0.000 0.993 842 Q CA 3.436 59.294 55.803 0.090 0.000 0.850 842 Q CB 0.025 28.877 28.738 0.190 0.000 0.916 842 Q HN 0.157 8.291 8.270 0.094 0.192 0.417 843 Y N 0.621 120.961 120.300 0.066 0.000 2.053 843 Y HA -0.465 4.071 4.550 -0.024 0.000 0.277 843 Y C 2.223 178.063 175.900 -0.099 0.000 1.159 843 Y CA 3.727 61.832 58.100 0.009 0.000 1.125 843 Y CB -0.005 38.531 38.460 0.126 0.000 0.969 843 Y HN -0.392 8.137 8.280 0.414 0.000 0.492 844 I N -2.579 118.018 120.570 0.046 0.000 2.194 844 I HA -0.562 3.633 4.170 0.042 0.000 0.246 844 I C 1.881 177.967 176.117 -0.052 0.000 1.093 844 I CA 2.350 63.605 61.300 -0.074 0.000 1.355 844 I CB -1.820 35.969 38.000 -0.351 0.000 1.046 844 I HN -0.185 7.969 8.210 -0.093 0.000 0.413 845 E N -0.057 120.104 120.200 -0.064 0.000 2.097 845 E HA -0.501 3.826 4.350 -0.038 0.000 0.196 845 E C 2.324 178.890 176.600 -0.056 0.000 1.000 845 E CA 3.583 59.954 56.400 -0.048 0.000 0.804 845 E CB -0.309 29.369 29.700 -0.037 0.000 0.740 845 E HN 0.241 8.442 8.360 -0.076 0.112 0.454 846 K N -1.390 118.955 120.400 -0.092 0.000 2.026 846 K HA -0.306 3.953 4.320 -0.102 0.000 0.208 846 K C 2.572 179.111 176.600 -0.102 0.000 1.048 846 K CA 3.002 59.212 56.287 -0.129 0.000 0.929 846 K CB -0.096 32.259 32.500 -0.240 0.000 0.713 846 K HN -0.698 7.405 8.250 -0.098 0.089 0.439 847 I N -1.260 119.261 120.570 -0.081 0.000 2.076 847 I HA -0.560 3.587 4.170 -0.039 0.000 0.237 847 I C 1.215 177.324 176.117 -0.013 0.000 1.059 847 I CA 3.370 64.656 61.300 -0.024 0.000 1.317 847 I CB -0.045 37.986 38.000 0.053 0.000 1.037 847 I HN -0.598 7.494 8.210 -0.083 0.068 0.398 848 A N -2.575 120.242 122.820 -0.006 0.000 1.896 848 A HA -0.309 4.016 4.320 0.007 0.000 0.220 848 A C 0.418 177.996 177.584 -0.011 0.000 1.206 848 A CA 2.151 54.186 52.037 -0.002 0.000 0.647 848 A CB -0.146 18.853 19.000 -0.002 0.000 0.828 848 A HN -0.363 7.784 8.150 -0.005 0.000 0.455 849 K N -1.295 119.092 120.400 -0.022 0.000 2.180 849 K HA -0.143 4.167 4.320 -0.017 0.000 0.251 849 K C -1.256 175.327 176.600 -0.028 0.000 1.014 849 K CA -0.533 55.740 56.287 -0.024 0.000 0.913 849 K CB 0.357 32.839 32.500 -0.031 0.000 1.008 849 K HN -0.639 7.595 8.250 -0.028 0.000 0.490 850 N N -0.606 118.079 118.700 -0.024 0.000 2.160 850 N HA -0.295 4.433 4.740 -0.020 0.000 0.283 850 N C -0.185 175.303 175.510 -0.035 0.000 1.363 850 N CA 0.996 54.031 53.050 -0.025 0.000 0.848 850 N CB -0.875 37.599 38.487 -0.023 0.000 1.127 850 N HN 0.103 8.470 8.380 -0.021 0.000 0.493 851 L N 4.245 125.448 121.223 -0.034 0.000 2.456 851 L HA -0.145 4.159 4.340 -0.061 0.000 0.272 851 L C 0.699 177.542 176.870 -0.045 0.000 1.189 851 L CA 0.856 55.669 54.840 -0.044 0.000 0.846 851 L CB 0.646 42.686 42.059 -0.032 0.000 1.111 851 L HN -0.167 8.048 8.230 -0.025 0.000 0.475 852 D N 2.832 123.197 120.400 -0.059 0.000 2.398 852 D HA -0.081 4.532 4.640 -0.045 0.000 0.250 852 D C -0.514 175.762 176.300 -0.040 0.000 1.287 852 D CA 0.929 54.898 54.000 -0.052 0.000 0.992 852 D CB -0.459 40.300 40.800 -0.067 0.000 1.071 852 D HN 0.205 8.529 8.370 -0.077 0.000 0.514 853 S N 3.455 119.137 115.700 -0.030 0.000 2.498 853 S HA 0.245 4.702 4.470 -0.022 0.000 0.324 853 S C -0.846 173.742 174.600 -0.019 0.000 1.071 853 S CA -0.439 57.748 58.200 -0.022 0.000 1.113 853 S CB 0.480 63.669 63.200 -0.018 0.000 0.976 853 S HN -0.066 8.226 8.310 -0.029 0.000 0.462 854 S N 6.207 121.896 115.700 -0.018 0.000 2.535 854 S HA 0.176 4.638 4.470 -0.014 0.000 0.272 854 S C -0.468 174.125 174.600 -0.013 0.000 1.149 854 S CA 0.505 58.696 58.200 -0.015 0.000 0.888 854 S CB 0.678 63.867 63.200 -0.018 0.000 1.110 854 S HN 0.358 8.657 8.310 -0.019 0.000 0.463 855 G N 5.367 114.161 108.800 -0.010 0.000 2.512 855 G HA2 -0.161 3.795 3.960 -0.008 0.000 0.210 855 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.210 855 G C -1.598 173.299 174.900 -0.007 0.000 1.295 855 G CA -0.341 44.754 45.100 -0.008 0.000 0.934 855 G HN -0.013 8.271 8.290 -0.010 0.000 0.554 856 P HA 0.011 4.429 4.420 -0.003 0.000 0.239 856 P C -0.237 177.061 177.300 -0.003 0.000 1.184 856 P CA 0.176 63.274 63.100 -0.003 0.000 0.760 856 P CB 0.082 31.780 31.700 -0.002 0.000 0.884 857 S N -1.000 114.697 115.700 -0.004 0.000 2.389 857 S HA -0.300 4.168 4.470 -0.002 0.000 0.231 857 S C 0.508 175.107 174.600 -0.003 0.000 1.052 857 S CA 2.245 60.443 58.200 -0.004 0.000 1.053 857 S CB 0.356 63.551 63.200 -0.007 0.000 0.886 857 S HN 0.276 8.470 8.310 -0.006 0.112 0.456 858 S N 1.179 116.877 115.700 -0.004 0.000 2.525 858 S HA 0.109 4.577 4.470 -0.004 0.000 0.278 858 S C -0.785 173.813 174.600 -0.003 0.000 1.234 858 S CA 0.717 58.914 58.200 -0.004 0.000 1.058 858 S CB 1.041 64.239 63.200 -0.005 0.000 0.983 858 S HN -0.605 7.690 8.310 -0.005 0.012 0.495 859 G N 0.000 108.798 108.800 -0.003 0.000 5.446 859 G HA2 0.000 nan 3.960 nan 0.000 0.244 859 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 859 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 859 G HN 0.000 8.288 8.290 -0.003 0.000 0.925