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 3gn4_1_E DATA FIRST_RESID 775 DATA SEQUENCE DHLAELVKRV NHWLICSRWK KVQWCSLSVI KLKNKIKYRA EACIKMQKTI DATA SEQUENCE RMWLCKRRHK PRIDGLVKVG TLKXXXXXXX XXXXXXXXXX XXMSKQVKDL DATA SEQUENCE EISIDALMAK IKSTMMTREQ IQKEYDALVK SSAVLL 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 775 D HA 0.000 nan 4.640 nan 0.000 0.175 775 D C 0.000 176.323 176.300 0.038 0.000 2.045 775 D CA 0.000 54.012 54.000 0.019 0.000 0.868 775 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 776 H N 0.487 119.557 119.070 -0.000 0.000 2.489 776 H HA 0.159 4.718 4.556 0.005 0.000 0.293 776 H C 2.475 177.802 175.328 -0.001 0.000 1.066 776 H CA 2.271 58.318 56.048 -0.002 0.000 1.305 776 H CB -0.001 29.759 29.762 -0.003 0.000 1.386 776 H HN 0.735 nan 8.280 nan 0.000 0.551 777 L N -0.576 120.727 121.223 0.133 0.000 2.202 777 L HA 0.386 4.730 4.340 0.006 0.000 0.205 777 L C 2.776 179.679 176.870 0.055 0.000 1.083 777 L CA 1.343 56.226 54.840 0.072 0.000 0.790 777 L CB -1.610 nan 42.059 nan 0.000 0.942 777 L HN 0.436 nan 8.230 nan 0.000 0.452 778 A N -0.852 121.997 122.820 0.048 0.000 2.067 778 A HA -0.186 4.137 4.320 0.006 0.000 0.219 778 A C 2.194 179.802 177.584 0.040 0.000 1.158 778 A CA 1.541 53.600 52.037 0.037 0.000 0.661 778 A CB -0.446 18.570 19.000 0.026 0.000 0.801 778 A HN 0.782 nan 8.150 nan 0.000 0.452 779 E N -0.375 119.854 120.200 0.047 0.000 2.047 779 E HA -0.095 4.258 4.350 0.006 0.000 0.191 779 E C 2.268 178.901 176.600 0.055 0.000 0.987 779 E CA 1.333 57.761 56.400 0.046 0.000 0.799 779 E CB -0.365 29.367 29.700 0.053 0.000 0.752 779 E HN 0.466 nan 8.360 nan 0.000 0.449 780 L N 0.410 121.670 121.223 0.062 0.000 2.027 780 L HA -0.093 4.250 4.340 0.006 0.000 0.206 780 L C 2.751 179.649 176.870 0.045 0.000 1.074 780 L CA 2.007 56.873 54.840 0.044 0.000 0.745 780 L CB -1.438 40.637 42.059 0.025 0.000 0.898 780 L HN 0.156 nan 8.230 nan 0.000 0.433 781 V N 0.685 120.626 119.914 0.045 0.000 2.380 781 V HA -0.314 3.809 4.120 0.006 0.000 0.251 781 V C 3.292 179.428 176.094 0.070 0.000 1.063 781 V CA 2.808 65.138 62.300 0.051 0.000 1.055 781 V CB -1.360 30.489 31.823 0.043 0.000 0.657 781 V HN 0.881 nan 8.190 nan 0.000 0.455 782 K N -0.116 120.324 120.400 0.067 0.000 2.002 782 K HA -0.164 4.159 4.320 0.006 0.000 0.209 782 K C 2.231 178.902 176.600 0.120 0.000 1.048 782 K CA 1.635 57.969 56.287 0.079 0.000 0.930 782 K CB -0.704 31.827 32.500 0.052 0.000 0.714 782 K HN 0.440 nan 8.250 nan 0.000 0.438 783 R N 0.249 120.813 120.500 0.107 0.000 2.081 783 R HA -0.111 4.232 4.340 0.006 0.000 0.235 783 R C 2.549 178.982 176.300 0.222 0.000 1.131 783 R CA 1.741 57.933 56.100 0.154 0.000 0.960 783 R CB -0.703 29.654 30.300 0.097 0.000 0.856 783 R HN 0.514 nan 8.270 nan 0.000 0.436 784 V N -0.503 119.501 119.914 0.149 0.000 2.548 784 V HA -0.121 4.002 4.120 0.006 0.000 0.249 784 V C 1.646 177.893 176.094 0.255 0.000 1.055 784 V CA 1.664 64.065 62.300 0.169 0.000 1.065 784 V CB -0.470 31.393 31.823 0.066 0.000 0.681 784 V HN 0.205 nan 8.190 nan 0.000 0.462 785 N N 0.378 119.197 118.700 0.198 0.000 2.216 785 N HA -0.175 4.568 4.740 0.006 0.000 0.183 785 N C 1.835 177.469 175.510 0.207 0.000 1.017 785 N CA 1.930 55.086 53.050 0.178 0.000 0.861 785 N CB -0.419 38.146 38.487 0.130 0.000 0.986 785 N HN 0.860 nan 8.380 nan 0.000 0.428 786 H N -0.621 118.543 119.070 0.156 0.000 2.293 786 H HA -0.159 4.401 4.556 0.006 0.000 0.300 786 H C 2.052 177.498 175.328 0.195 0.000 1.082 786 H CA 2.232 58.372 56.048 0.152 0.000 1.308 786 H CB -0.659 29.184 29.762 0.136 0.000 1.375 786 H HN 0.334 nan 8.280 nan 0.000 0.495 787 W N 0.128 121.399 121.300 -0.047 0.000 2.363 787 W HA -0.157 4.506 4.660 0.005 0.000 0.296 787 W C 1.915 178.389 176.519 -0.075 0.000 1.212 787 W CA 1.221 58.505 57.345 -0.102 0.000 1.260 787 W CB -0.379 29.094 29.460 0.022 0.000 1.131 787 W HN 0.332 nan 8.180 nan 0.000 0.530 788 L N 0.872 122.226 121.223 0.219 0.000 1.994 788 L HA -0.155 4.189 4.340 0.006 0.000 0.208 788 L C 2.378 179.171 176.870 -0.128 0.000 1.071 788 L CA 1.977 56.840 54.840 0.039 0.000 0.745 788 L CB -1.284 40.888 42.059 0.189 0.000 0.892 788 L HN 0.058 nan 8.230 nan 0.000 0.431 789 I N -1.507 119.037 120.570 -0.043 0.000 2.151 789 I HA -0.436 3.737 4.170 0.006 0.000 0.243 789 I C 2.568 178.692 176.117 0.011 0.000 1.080 789 I CA 1.553 62.844 61.300 -0.015 0.000 1.339 789 I CB -0.476 37.562 38.000 0.063 0.000 1.039 789 I HN 0.362 nan 8.210 nan 0.000 0.409 790 C N -0.481 118.754 119.300 -0.109 0.000 2.413 790 C HA -0.176 4.288 4.460 0.006 0.000 0.277 790 C C 3.305 178.206 174.990 -0.148 0.000 1.265 790 C CA 1.469 60.423 59.018 -0.107 0.000 1.752 790 C CB -1.000 26.541 27.740 -0.332 0.000 1.998 790 C HN 0.559 nan 8.230 nan 0.000 0.489 791 S N -0.197 115.268 115.700 -0.391 0.000 2.368 791 S HA -0.182 4.292 4.470 0.006 0.000 0.225 791 S C 2.142 176.623 174.600 -0.198 0.000 1.030 791 S CA 1.363 59.291 58.200 -0.453 0.000 0.999 791 S CB -0.342 62.375 63.200 -0.804 0.000 0.844 791 S HN 0.653 nan 8.310 nan 0.000 0.459 792 R N -1.262 119.145 120.500 -0.155 0.000 2.148 792 R HA -0.040 4.303 4.340 0.006 0.000 0.223 792 R C 1.962 178.197 176.300 -0.108 0.000 1.088 792 R CA 1.272 57.289 56.100 -0.139 0.000 0.985 792 R CB -0.241 29.950 30.300 -0.182 0.000 0.880 792 R HN 0.532 nan 8.270 nan 0.000 0.451 793 W N 0.916 122.167 121.300 -0.082 0.000 2.381 793 W HA -0.118 4.546 4.660 0.005 0.000 0.321 793 W C 2.190 178.716 176.519 0.010 0.000 1.196 793 W CA 1.168 58.490 57.345 -0.039 0.000 1.304 793 W CB -0.074 29.358 29.460 -0.046 0.000 1.166 793 W HN -0.020 nan 8.180 nan 0.000 0.473 794 K N 0.354 120.933 120.400 0.298 0.000 2.160 794 K HA -0.254 4.070 4.320 0.006 0.000 0.206 794 K C 1.901 178.696 176.600 0.325 0.000 1.047 794 K CA 1.721 58.211 56.287 0.339 0.000 0.930 794 K CB -0.282 32.312 32.500 0.156 0.000 0.720 794 K HN 0.104 nan 8.250 nan 0.000 0.450 795 K N 1.157 121.636 120.400 0.133 0.000 2.031 795 K HA -0.115 4.208 4.320 0.006 0.000 0.205 795 K C 1.935 178.601 176.600 0.110 0.000 1.049 795 K CA 1.534 57.872 56.287 0.085 0.000 0.939 795 K CB 0.104 32.600 32.500 -0.006 0.000 0.717 795 K HN 0.107 nan 8.250 nan 0.000 0.438 796 V N -1.025 118.933 119.914 0.073 0.000 2.719 796 V HA -0.088 4.035 4.120 0.006 0.000 0.252 796 V C 1.986 178.135 176.094 0.091 0.000 1.065 796 V CA 0.966 63.294 62.300 0.047 0.000 1.086 796 V CB -0.563 31.239 31.823 -0.035 0.000 0.700 796 V HN 0.276 nan 8.190 nan 0.000 0.467 797 Q N -0.555 119.340 119.800 0.158 0.000 2.049 797 Q HA -0.109 4.235 4.340 0.006 0.000 0.198 797 Q C 1.974 177.975 176.000 0.002 0.000 0.971 797 Q CA 2.173 58.029 55.803 0.088 0.000 0.833 797 Q CB -0.258 28.538 28.738 0.096 0.000 0.896 797 Q HN 0.760 nan 8.270 nan 0.000 0.434 798 W N -0.230 121.084 121.300 0.023 0.000 2.519 798 W HA -0.112 4.550 4.660 0.003 0.000 0.266 798 W C 2.376 178.896 176.519 0.002 0.000 1.253 798 W CA 0.248 57.597 57.345 0.007 0.000 1.274 798 W CB -0.497 28.962 29.460 -0.001 0.000 1.114 798 W HN 0.275 nan 8.180 nan 0.000 0.596 799 C N -0.863 118.548 119.300 0.185 0.000 2.457 799 C HA -0.127 4.336 4.460 0.006 0.000 0.278 799 C C 3.052 178.072 174.990 0.049 0.000 1.309 799 C CA 1.714 60.792 59.018 0.100 0.000 1.735 799 C CB -1.349 26.433 27.740 0.068 0.000 1.992 799 C HN 0.280 nan 8.230 nan 0.000 0.493 800 S N 0.086 115.802 115.700 0.026 0.000 2.359 800 S HA -0.200 4.274 4.470 0.006 0.000 0.224 800 S C 1.770 176.350 174.600 -0.033 0.000 1.035 800 S CA 1.882 60.077 58.200 -0.008 0.000 1.018 800 S CB -0.521 62.668 63.200 -0.019 0.000 0.876 800 S HN 0.647 nan 8.310 nan 0.000 0.448 801 L N 1.313 122.493 121.223 -0.070 0.000 2.141 801 L HA 0.061 4.404 4.340 0.006 0.000 0.209 801 L C 2.287 179.141 176.870 -0.026 0.000 1.094 801 L CA 1.692 56.468 54.840 -0.106 0.000 0.763 801 L CB -0.845 41.054 42.059 -0.267 0.000 0.908 801 L HN 0.210 nan 8.230 nan 0.000 0.437 802 S N -1.097 114.622 115.700 0.031 0.000 2.353 802 S HA -0.180 4.294 4.470 0.006 0.000 0.222 802 S C 1.938 176.550 174.600 0.019 0.000 1.035 802 S CA 1.566 59.795 58.200 0.048 0.000 1.025 802 S CB -0.451 62.791 63.200 0.069 0.000 0.902 802 S HN 0.342 nan 8.310 nan 0.000 0.440 803 V N 2.292 122.213 119.914 0.012 0.000 2.343 803 V HA -0.148 3.975 4.120 0.006 0.000 0.247 803 V C 2.182 178.274 176.094 -0.003 0.000 1.051 803 V CA 1.244 63.548 62.300 0.006 0.000 1.036 803 V CB -0.615 31.210 31.823 0.004 0.000 0.654 803 V HN 0.390 nan 8.190 nan 0.000 0.451 804 I N 0.046 120.607 120.570 -0.015 0.000 2.208 804 I HA -0.223 3.950 4.170 0.006 0.000 0.245 804 I C 2.373 178.478 176.117 -0.020 0.000 1.097 804 I CA 1.569 62.856 61.300 -0.022 0.000 1.363 804 I CB -1.238 36.739 38.000 -0.040 0.000 1.051 804 I HN 0.371 nan 8.210 nan 0.000 0.413 805 K N 0.254 120.642 120.400 -0.020 0.000 2.057 805 K HA -0.091 4.232 4.320 0.006 0.000 0.206 805 K C 2.182 178.773 176.600 -0.015 0.000 1.050 805 K CA 1.046 57.319 56.287 -0.024 0.000 0.935 805 K CB -0.198 32.292 32.500 -0.017 0.000 0.715 805 K HN 0.279 nan 8.250 nan 0.000 0.439 806 L N 1.299 122.521 121.223 -0.002 0.000 2.046 806 L HA -0.172 4.171 4.340 0.006 0.000 0.208 806 L C 2.679 179.556 176.870 0.012 0.000 1.077 806 L CA 1.054 55.898 54.840 0.007 0.000 0.747 806 L CB -0.502 41.564 42.059 0.011 0.000 0.896 806 L HN 0.165 nan 8.230 nan 0.000 0.432 807 K N 0.711 121.117 120.400 0.009 0.000 2.057 807 K HA -0.186 4.137 4.320 0.006 0.000 0.207 807 K C 1.675 178.289 176.600 0.023 0.000 1.049 807 K CA 1.578 57.873 56.287 0.014 0.000 0.931 807 K CB -0.156 32.348 32.500 0.007 0.000 0.714 807 K HN 0.324 nan 8.250 nan 0.000 0.440 808 N N 1.221 119.930 118.700 0.015 0.000 2.331 808 N HA -0.121 4.622 4.740 0.006 0.000 0.180 808 N C 1.645 177.190 175.510 0.058 0.000 1.019 808 N CA 0.831 53.898 53.050 0.027 0.000 0.881 808 N CB -0.096 38.389 38.487 -0.002 0.000 0.972 808 N HN 0.165 nan 8.380 nan 0.000 0.435 809 K N 1.492 121.912 120.400 0.034 0.000 2.031 809 K HA 0.135 4.458 4.320 0.006 0.000 0.205 809 K C 1.899 178.575 176.600 0.126 0.000 1.049 809 K CA 0.645 56.971 56.287 0.066 0.000 0.939 809 K CB -0.432 32.081 32.500 0.021 0.000 0.717 809 K HN 0.052 nan 8.250 nan 0.000 0.438 810 I N 0.666 121.282 120.570 0.076 0.000 2.113 810 I HA -0.401 3.773 4.170 0.006 0.000 0.242 810 I C 2.434 178.596 176.117 0.075 0.000 1.064 810 I CA 1.856 63.195 61.300 0.065 0.000 1.320 810 I CB -0.398 37.627 38.000 0.041 0.000 1.028 810 I HN 0.146 nan 8.210 nan 0.000 0.406 811 K N 0.091 120.538 120.400 0.079 0.000 2.097 811 K HA -0.247 4.077 4.320 0.006 0.000 0.206 811 K C 2.100 178.762 176.600 0.103 0.000 1.049 811 K CA 1.595 57.926 56.287 0.073 0.000 0.933 811 K CB -0.846 31.693 32.500 0.065 0.000 0.717 811 K HN 0.596 nan 8.250 nan 0.000 0.442 812 Y N 0.386 120.687 120.300 0.002 0.000 2.395 812 Y HA 0.142 4.694 4.550 0.003 0.000 0.293 812 Y C 2.138 178.039 175.900 0.002 0.000 1.123 812 Y CA 1.416 59.517 58.100 0.002 0.000 1.227 812 Y CB 0.068 38.529 38.460 0.002 0.000 1.012 812 Y HN 0.102 nan 8.280 nan 0.000 0.552 813 R N -0.307 120.245 120.500 0.086 0.000 2.100 813 R HA 0.062 4.405 4.340 0.006 0.000 0.220 813 R C 2.510 178.781 176.300 -0.047 0.000 1.091 813 R CA 0.822 56.917 56.100 -0.009 0.000 0.986 813 R CB -0.352 29.989 30.300 0.069 0.000 0.888 813 R HN 0.377 nan 8.270 nan 0.000 0.444 814 A N 1.415 124.226 122.820 -0.014 0.000 1.902 814 A HA -0.195 4.128 4.320 0.006 0.000 0.217 814 A C 1.816 179.373 177.584 -0.044 0.000 1.181 814 A CA 1.402 53.428 52.037 -0.018 0.000 0.623 814 A CB -0.283 18.718 19.000 0.001 0.000 0.818 814 A HN 0.292 nan 8.150 nan 0.000 0.443 815 E N -0.445 119.715 120.200 -0.067 0.000 2.152 815 E HA -0.035 4.318 4.350 0.006 0.000 0.192 815 E C 2.269 178.797 176.600 -0.121 0.000 0.983 815 E CA 0.737 57.087 56.400 -0.083 0.000 0.818 815 E CB -0.218 29.433 29.700 -0.080 0.000 0.758 815 E HN 0.630 nan 8.360 nan 0.000 0.467 816 A N 0.825 123.532 122.820 -0.188 0.000 1.897 816 A HA -0.183 4.141 4.320 0.006 0.000 0.215 816 A C 2.378 179.900 177.584 -0.104 0.000 1.181 816 A CA 1.162 53.086 52.037 -0.187 0.000 0.620 816 A CB -1.008 17.830 19.000 -0.270 0.000 0.821 816 A HN 0.468 nan 8.150 nan 0.000 0.443 817 C N -0.244 119.009 119.300 -0.079 0.000 2.432 817 C HA -0.094 4.369 4.460 0.006 0.000 0.277 817 C C 2.532 177.502 174.990 -0.034 0.000 1.249 817 C CA 1.177 60.168 59.018 -0.045 0.000 1.725 817 C CB -1.388 26.334 27.740 -0.029 0.000 2.028 817 C HN 0.591 nan 8.230 nan 0.000 0.477 818 I N 0.668 121.218 120.570 -0.034 0.000 2.163 818 I HA -0.234 3.939 4.170 0.006 0.000 0.243 818 I C 2.725 178.829 176.117 -0.020 0.000 1.085 818 I CA 1.906 63.194 61.300 -0.021 0.000 1.347 818 I CB -0.567 37.421 38.000 -0.020 0.000 1.044 818 I HN 0.438 nan 8.210 nan 0.000 0.408 819 K N 0.212 120.591 120.400 -0.034 0.000 2.103 819 K HA -0.195 4.128 4.320 0.006 0.000 0.207 819 K C 2.156 178.742 176.600 -0.023 0.000 1.048 819 K CA 1.547 57.816 56.287 -0.031 0.000 0.930 819 K CB -0.138 32.334 32.500 -0.047 0.000 0.716 819 K HN 0.297 nan 8.250 nan 0.000 0.444 820 M N 0.514 120.096 119.600 -0.030 0.000 2.086 820 M HA -0.222 4.262 4.480 0.006 0.000 0.261 820 M C 2.229 178.527 176.300 -0.002 0.000 1.067 820 M CA 1.721 57.007 55.300 -0.024 0.000 1.116 820 M CB -0.201 32.381 32.600 -0.030 0.000 1.348 820 M HN 0.139 nan 8.290 nan 0.000 0.407 821 Q N 0.502 120.303 119.800 0.003 0.000 2.084 821 Q HA -0.214 4.129 4.340 0.006 0.000 0.202 821 Q C 2.006 178.025 176.000 0.033 0.000 0.978 821 Q CA 1.776 57.591 55.803 0.020 0.000 0.844 821 Q CB -0.289 28.457 28.738 0.013 0.000 0.898 821 Q HN 0.550 nan 8.270 nan 0.000 0.426 822 K N -0.211 120.202 120.400 0.022 0.000 2.148 822 K HA -0.060 4.264 4.320 0.006 0.000 0.204 822 K C 1.825 178.453 176.600 0.047 0.000 1.050 822 K CA 1.637 57.942 56.287 0.029 0.000 0.942 822 K CB -0.203 32.306 32.500 0.016 0.000 0.724 822 K HN -0.057 nan 8.250 nan 0.000 0.446 823 T N 1.827 116.407 114.554 0.043 0.000 2.732 823 T HA 0.036 4.390 4.350 0.006 0.000 0.261 823 T C 1.904 176.677 174.700 0.122 0.000 1.040 823 T CA 1.233 63.369 62.100 0.060 0.000 1.145 823 T CB -0.174 68.707 68.868 0.021 0.000 0.866 823 T HN 0.172 nan 8.240 nan 0.000 0.427 824 I N 0.766 121.405 120.570 0.115 0.000 2.194 824 I HA -0.262 3.911 4.170 0.006 0.000 0.246 824 I C 2.815 179.095 176.117 0.271 0.000 1.093 824 I CA 1.471 62.905 61.300 0.224 0.000 1.355 824 I CB -0.326 37.766 38.000 0.154 0.000 1.046 824 I HN 0.158 nan 8.210 nan 0.000 0.413 825 R N 0.040 120.629 120.500 0.149 0.000 2.083 825 R HA -0.211 4.132 4.340 0.006 0.000 0.237 825 R C 2.398 178.757 176.300 0.099 0.000 1.137 825 R CA 1.685 57.846 56.100 0.102 0.000 0.951 825 R CB -0.365 29.973 30.300 0.062 0.000 0.851 825 R HN 0.395 nan 8.270 nan 0.000 0.434 826 M N -0.305 119.365 119.600 0.117 0.000 2.117 826 M HA -0.208 4.275 4.480 0.006 0.000 0.262 826 M C 1.967 178.350 176.300 0.138 0.000 1.065 826 M CA 1.792 57.156 55.300 0.107 0.000 1.114 826 M CB -0.299 32.363 32.600 0.104 0.000 1.361 826 M HN 0.313 nan 8.290 nan 0.000 0.408 827 W N 1.166 122.470 121.300 0.006 0.000 2.418 827 W HA -0.074 4.589 4.660 0.005 0.000 0.292 827 W C 1.667 178.186 176.519 0.000 0.000 1.213 827 W CA 1.015 58.362 57.345 0.003 0.000 1.283 827 W CB -0.579 28.879 29.460 -0.002 0.000 1.119 827 W HN 0.141 nan 8.180 nan 0.000 0.542 828 L N 0.221 121.252 121.223 -0.321 0.000 2.083 828 L HA -0.246 4.098 4.340 0.006 0.000 0.209 828 L C 2.714 179.350 176.870 -0.390 0.000 1.083 828 L CA 1.505 55.986 54.840 -0.599 0.000 0.752 828 L CB -1.017 40.895 42.059 -0.245 0.000 0.899 828 L HN 0.252 nan 8.230 nan 0.000 0.433 829 C N -0.073 119.122 119.300 -0.174 0.000 2.500 829 C HA -0.132 4.332 4.460 0.006 0.000 0.279 829 C C 2.954 177.925 174.990 -0.032 0.000 1.288 829 C CA 0.769 59.761 59.018 -0.044 0.000 1.710 829 C CB -0.415 27.350 27.740 0.041 0.000 2.052 829 C HN 0.457 nan 8.230 nan 0.000 0.488 830 K N 0.888 121.251 120.400 -0.062 0.000 2.026 830 K HA -0.188 4.136 4.320 0.006 0.000 0.208 830 K C 2.413 178.947 176.600 -0.109 0.000 1.048 830 K CA 1.792 58.060 56.287 -0.032 0.000 0.929 830 K CB -0.404 32.105 32.500 0.014 0.000 0.713 830 K HN 0.684 nan 8.250 nan 0.000 0.439 831 R N 0.307 120.649 120.500 -0.264 0.000 2.241 831 R HA -0.126 4.217 4.340 0.006 0.000 0.224 831 R C 2.096 178.237 176.300 -0.265 0.000 1.101 831 R CA 1.367 57.300 56.100 -0.279 0.000 0.995 831 R CB -0.263 29.747 30.300 -0.483 0.000 0.870 831 R HN 0.141 nan 8.270 nan 0.000 0.463 832 R N -0.539 119.761 120.500 -0.333 0.000 2.173 832 R HA 0.004 4.347 4.340 0.006 0.000 0.208 832 R C 1.027 177.049 176.300 -0.464 0.000 1.035 832 R CA 0.740 56.575 56.100 -0.441 0.000 1.004 832 R CB 0.219 30.153 30.300 -0.609 0.000 0.917 832 R HN 0.391 nan 8.270 nan 0.000 0.462 833 H N -1.188 117.829 119.070 -0.088 0.000 2.885 833 H HA 0.170 4.729 4.556 0.005 0.000 0.260 833 H C 1.854 177.150 175.328 -0.052 0.000 0.985 833 H CA 0.945 56.956 56.048 -0.063 0.000 1.210 833 H CB 0.805 30.534 29.762 -0.055 0.000 1.466 833 H HN 0.194 nan 8.280 nan 0.000 0.493 834 K N 1.661 122.084 120.400 0.039 0.000 2.217 834 K HA 0.011 4.334 4.320 0.006 0.000 0.202 834 K C -0.731 175.864 176.600 -0.007 0.000 1.051 834 K CA 0.755 57.051 56.287 0.015 0.000 0.952 834 K CB -1.411 31.092 32.500 0.006 0.000 0.736 834 K HN 0.270 nan 8.250 nan 0.000 0.453 835 P HA -0.148 nan 4.420 nan 0.000 0.217 835 P C 1.225 178.507 177.300 -0.029 0.000 1.150 835 P CA 0.913 63.992 63.100 -0.035 0.000 0.832 835 P CB 0.088 31.759 31.700 -0.049 0.000 0.787 836 R N -0.322 120.172 120.500 -0.009 0.000 2.066 836 R HA -0.004 4.339 4.340 0.006 0.000 0.232 836 R C 2.349 178.645 176.300 -0.007 0.000 1.131 836 R CA 1.269 57.370 56.100 0.001 0.000 0.955 836 R CB -1.421 28.903 30.300 0.039 0.000 0.851 836 R HN 0.250 nan 8.270 nan 0.000 0.432 837 I N 1.719 122.292 120.570 0.004 0.000 2.208 837 I HA -0.268 3.906 4.170 0.006 0.000 0.245 837 I C 1.729 177.831 176.117 -0.026 0.000 1.097 837 I CA 1.312 62.607 61.300 -0.008 0.000 1.363 837 I CB -0.499 37.501 38.000 -0.001 0.000 1.051 837 I HN 0.070 nan 8.210 nan 0.000 0.413 838 D N 1.229 121.609 120.400 -0.033 0.000 2.092 838 D HA -0.141 4.502 4.640 0.006 0.000 0.193 838 D C 2.240 178.487 176.300 -0.088 0.000 0.994 838 D CA 1.760 55.728 54.000 -0.053 0.000 0.828 838 D CB -0.677 40.092 40.800 -0.053 0.000 0.963 838 D HN 0.385 nan 8.370 nan 0.000 0.450 839 G N 1.142 109.886 108.800 -0.094 0.000 2.459 839 G HA2 -0.254 3.709 3.960 0.006 0.000 0.217 839 G HA3 -0.254 3.709 3.960 0.006 0.000 0.217 839 G C 1.721 176.555 174.900 -0.110 0.000 1.183 839 G CA 0.747 45.767 45.100 -0.134 0.000 0.776 839 G HN 0.333 nan 8.290 nan 0.000 0.552 840 L N 0.482 121.671 121.223 -0.058 0.000 2.129 840 L HA -0.097 4.247 4.340 0.006 0.000 0.212 840 L C 2.713 179.562 176.870 -0.034 0.000 1.087 840 L CA 1.126 55.946 54.840 -0.033 0.000 0.757 840 L CB -0.049 41.999 42.059 -0.018 0.000 0.896 840 L HN 0.125 nan 8.230 nan 0.000 0.434 841 V N 0.007 119.892 119.914 -0.048 0.000 2.649 841 V HA -0.172 3.951 4.120 0.006 0.000 0.248 841 V C 3.057 179.123 176.094 -0.047 0.000 1.054 841 V CA 1.858 64.136 62.300 -0.037 0.000 1.073 841 V CB -0.631 31.172 31.823 -0.033 0.000 0.699 841 V HN 0.583 nan 8.190 nan 0.000 0.463 842 K N -0.105 120.228 120.400 -0.112 0.000 2.026 842 K HA -0.148 4.176 4.320 0.006 0.000 0.208 842 K C 2.168 178.753 176.600 -0.026 0.000 1.048 842 K CA 1.909 58.097 56.287 -0.164 0.000 0.929 842 K CB -1.183 31.024 32.500 -0.487 0.000 0.713 842 K HN 0.326 nan 8.250 nan 0.000 0.439 843 V N 0.863 120.765 119.914 -0.020 0.000 2.490 843 V HA -0.102 4.021 4.120 0.006 0.000 0.250 843 V C 2.730 178.878 176.094 0.090 0.000 1.061 843 V CA 1.742 64.121 62.300 0.132 0.000 1.064 843 V CB -0.614 31.269 31.823 0.100 0.000 0.670 843 V HN 0.708 nan 8.190 nan 0.000 0.461 844 G N -0.831 107.994 108.800 0.041 0.000 2.484 844 G HA2 -0.161 3.803 3.960 0.006 0.000 0.218 844 G HA3 -0.161 3.803 3.960 0.006 0.000 0.218 844 G C 1.608 176.532 174.900 0.039 0.000 1.130 844 G CA 1.220 46.339 45.100 0.032 0.000 0.784 844 G HN 0.479 nan 8.290 nan 0.000 0.543 845 T N 1.274 115.859 114.554 0.052 0.000 2.904 845 T HA -0.010 4.344 4.350 0.006 0.000 0.267 845 T C 2.287 177.026 174.700 0.065 0.000 1.059 845 T CA 0.412 62.545 62.100 0.055 0.000 1.137 845 T CB -0.059 68.846 68.868 0.061 0.000 0.879 845 T HN 0.064 nan 8.240 nan 0.000 0.467 846 L N 1.507 122.786 121.223 0.094 0.000 2.042 846 L HA 0.083 4.426 4.340 0.006 0.000 0.210 846 L C 1.902 178.797 176.870 0.041 0.000 1.076 846 L CA 1.357 56.239 54.840 0.070 0.000 0.749 846 L CB -1.375 40.733 42.059 0.082 0.000 0.893 846 L HN 0.261 nan 8.230 nan 0.000 0.432 868 S N 1.517 117.216 115.700 -0.002 0.000 2.383 868 S HA -0.020 4.453 4.470 0.006 0.000 0.227 868 S C 2.280 176.879 174.600 -0.002 0.000 1.026 868 S CA 3.339 61.538 58.200 -0.002 0.000 0.981 868 S CB -0.399 62.801 63.200 -0.001 0.000 0.818 868 S HN 1.427 nan 8.310 nan 0.000 0.472 869 K N -0.099 120.300 120.400 -0.002 0.000 2.280 869 K HA -0.011 4.313 4.320 0.006 0.000 0.202 869 K C 2.297 178.896 176.600 -0.002 0.000 1.047 869 K CA 1.865 58.151 56.287 -0.002 0.000 0.942 869 K CB -1.855 30.644 32.500 -0.002 0.000 0.739 869 K HN 0.807 nan 8.250 nan 0.000 0.457 870 Q N -0.326 119.472 119.800 -0.003 0.000 2.204 870 Q HA 0.253 4.596 4.340 0.006 0.000 0.198 870 Q C 2.472 178.469 176.000 -0.004 0.000 0.946 870 Q CA 1.182 56.983 55.803 -0.004 0.000 0.859 870 Q CB -0.417 28.318 28.738 -0.005 0.000 0.946 870 Q HN 0.403 nan 8.270 nan 0.000 0.474 871 V N 0.924 120.836 119.914 -0.003 0.000 2.379 871 V HA -0.126 3.997 4.120 0.006 0.000 0.245 871 V C 3.002 179.095 176.094 -0.002 0.000 1.044 871 V CA 2.284 64.582 62.300 -0.003 0.000 1.036 871 V CB -0.397 31.425 31.823 -0.002 0.000 0.664 871 V HN 0.748 nan 8.190 nan 0.000 0.453 872 K N -0.068 120.331 120.400 -0.001 0.000 2.288 872 K HA -0.120 4.203 4.320 0.006 0.000 0.201 872 K C 1.776 178.376 176.600 -0.000 0.000 1.048 872 K CA 1.835 58.122 56.287 -0.000 0.000 0.956 872 K CB -1.650 30.850 32.500 0.000 0.000 0.746 872 K HN 0.746 nan 8.250 nan 0.000 0.461 873 D N 0.185 120.584 120.400 -0.001 0.000 2.097 873 D HA 0.161 4.804 4.640 0.006 0.000 0.197 873 D C 2.409 178.708 176.300 -0.001 0.000 0.984 873 D CA 2.420 56.420 54.000 -0.001 0.000 0.826 873 D CB -0.843 39.956 40.800 -0.003 0.000 0.973 873 D HN 0.570 nan 8.370 nan 0.000 0.460 874 L N 0.309 121.530 121.223 -0.003 0.000 2.046 874 L HA 0.298 4.641 4.340 0.006 0.000 0.208 874 L C 2.880 179.750 176.870 0.001 0.000 1.077 874 L CA 2.942 57.779 54.840 -0.004 0.000 0.747 874 L CB -1.926 40.129 42.059 -0.007 0.000 0.896 874 L HN 0.675 nan 8.230 nan 0.000 0.432 875 E N -0.047 120.154 120.200 0.002 0.000 2.077 875 E HA -0.027 4.326 4.350 0.006 0.000 0.193 875 E C 2.438 179.042 176.600 0.007 0.000 0.989 875 E CA 3.096 59.499 56.400 0.006 0.000 0.800 875 E CB -1.370 28.333 29.700 0.005 0.000 0.746 875 E HN 1.429 nan 8.360 nan 0.000 0.452 876 I N 0.359 120.932 120.570 0.005 0.000 2.226 876 I HA -0.075 4.098 4.170 0.006 0.000 0.245 876 I C 2.854 178.975 176.117 0.007 0.000 1.100 876 I CA 2.534 63.838 61.300 0.005 0.000 1.374 876 I CB -1.228 36.774 38.000 0.003 0.000 1.057 876 I HN 0.422 nan 8.210 nan 0.000 0.413 877 S N 0.015 115.718 115.700 0.006 0.000 2.368 877 S HA -0.165 4.308 4.470 0.006 0.000 0.225 877 S C 2.245 176.853 174.600 0.014 0.000 1.030 877 S CA 1.787 59.991 58.200 0.007 0.000 0.999 877 S CB -0.719 62.483 63.200 0.003 0.000 0.844 877 S HN 0.873 nan 8.310 nan 0.000 0.459 878 I N -0.084 120.496 120.570 0.016 0.000 2.226 878 I HA -0.129 4.045 4.170 0.006 0.000 0.245 878 I C 1.658 177.791 176.117 0.027 0.000 1.100 878 I CA 1.980 63.297 61.300 0.028 0.000 1.374 878 I CB -0.552 37.466 38.000 0.031 0.000 1.057 878 I HN 0.047 nan 8.210 nan 0.000 0.413 879 D N 1.834 122.245 120.400 0.019 0.000 2.144 879 D HA -0.114 4.529 4.640 0.006 0.000 0.199 879 D C 2.409 178.718 176.300 0.014 0.000 0.984 879 D CA 1.807 55.816 54.000 0.015 0.000 0.834 879 D CB -0.197 40.609 40.800 0.011 0.000 0.955 879 D HN 0.564 nan 8.370 nan 0.000 0.465 880 A N 0.486 123.314 122.820 0.013 0.000 1.933 880 A HA -0.146 4.177 4.320 0.006 0.000 0.218 880 A C 2.132 179.725 177.584 0.015 0.000 1.175 880 A CA 1.003 53.047 52.037 0.012 0.000 0.628 880 A CB -0.616 18.390 19.000 0.010 0.000 0.814 880 A HN 0.251 nan 8.150 nan 0.000 0.444 881 L N -0.654 120.582 121.223 0.022 0.000 2.005 881 L HA -0.089 4.254 4.340 0.006 0.000 0.207 881 L C 2.543 179.428 176.870 0.025 0.000 1.072 881 L CA 2.142 56.999 54.840 0.028 0.000 0.744 881 L CB -0.525 41.560 42.059 0.043 0.000 0.895 881 L HN 0.431 nan 8.230 nan 0.000 0.433 882 M N -0.774 118.842 119.600 0.025 0.000 2.108 882 M HA -0.288 4.195 4.480 0.006 0.000 0.257 882 M C 2.243 178.550 176.300 0.011 0.000 1.071 882 M CA 2.057 57.368 55.300 0.018 0.000 1.093 882 M CB -0.670 31.940 32.600 0.017 0.000 1.345 882 M HN 0.503 nan 8.290 nan 0.000 0.403 883 A N 0.028 122.855 122.820 0.011 0.000 1.877 883 A HA -0.188 4.135 4.320 0.006 0.000 0.216 883 A C 2.164 179.752 177.584 0.008 0.000 1.186 883 A CA 2.214 54.256 52.037 0.007 0.000 0.620 883 A CB -0.847 18.157 19.000 0.007 0.000 0.822 883 A HN 0.364 nan 8.150 nan 0.000 0.443 884 K N -0.079 120.327 120.400 0.010 0.000 2.089 884 K HA -0.151 4.173 4.320 0.006 0.000 0.210 884 K C 1.882 178.488 176.600 0.010 0.000 1.048 884 K CA 1.770 58.063 56.287 0.010 0.000 0.926 884 K CB -0.939 31.569 32.500 0.013 0.000 0.714 884 K HN 0.599 nan 8.250 nan 0.000 0.448 885 I N 0.501 121.078 120.570 0.011 0.000 2.179 885 I HA -0.297 3.876 4.170 0.006 0.000 0.242 885 I C 2.712 178.836 176.117 0.011 0.000 1.088 885 I CA 1.900 63.206 61.300 0.010 0.000 1.357 885 I CB -0.302 37.702 38.000 0.007 0.000 1.051 885 I HN 0.213 nan 8.210 nan 0.000 0.409 886 K N 0.174 120.579 120.400 0.007 0.000 2.026 886 K HA -0.093 4.231 4.320 0.006 0.000 0.208 886 K C 2.022 178.626 176.600 0.006 0.000 1.048 886 K CA 1.655 57.944 56.287 0.004 0.000 0.929 886 K CB -0.808 31.691 32.500 -0.002 0.000 0.713 886 K HN 0.424 nan 8.250 nan 0.000 0.439 887 S N 0.096 115.800 115.700 0.006 0.000 2.562 887 S HA 0.070 4.543 4.470 0.006 0.000 0.221 887 S C 0.603 175.208 174.600 0.009 0.000 0.975 887 S CA 0.292 58.496 58.200 0.005 0.000 0.918 887 S CB 0.187 63.389 63.200 0.004 0.000 0.772 887 S HN 0.503 nan 8.310 nan 0.000 0.531 888 T N 2.040 116.601 114.554 0.011 0.000 2.893 888 T HA 0.507 4.860 4.350 0.006 0.000 0.293 888 T C -0.771 173.937 174.700 0.013 0.000 1.027 888 T CA -0.589 61.517 62.100 0.010 0.000 0.988 888 T CB 1.812 70.684 68.868 0.006 0.000 1.043 888 T HN -0.035 nan 8.240 nan 0.000 0.461 889 M N 4.451 124.055 119.600 0.008 0.000 2.120 889 M HA 0.577 5.060 4.480 0.006 0.000 0.354 889 M C -0.565 175.727 176.300 -0.014 0.000 1.287 889 M CA -0.221 55.078 55.300 -0.002 0.000 1.103 889 M CB -0.167 32.425 32.600 -0.013 0.000 1.623 889 M HN 0.730 nan 8.290 nan 0.000 0.471 890 M N 2.388 121.977 119.600 -0.018 0.000 2.520 890 M HA 0.629 5.112 4.480 0.006 0.000 0.280 890 M C -0.678 175.603 176.300 -0.031 0.000 1.232 890 M CA -0.843 54.445 55.300 -0.021 0.000 0.892 890 M CB 1.768 34.363 32.600 -0.008 0.000 1.728 890 M HN 0.589 nan 8.290 nan 0.000 0.475 891 T N -1.330 113.205 114.554 -0.030 0.000 2.788 891 T HA 0.353 4.706 4.350 0.006 0.000 0.280 891 T C 0.844 175.527 174.700 -0.029 0.000 0.984 891 T CA -0.372 61.706 62.100 -0.036 0.000 0.972 891 T CB 1.446 70.295 68.868 -0.031 0.000 1.039 891 T HN 0.976 nan 8.240 nan 0.000 0.530 892 R N 0.233 120.714 120.500 -0.031 0.000 2.148 892 R HA -0.050 4.294 4.340 0.006 0.000 0.227 892 R C 2.627 178.918 176.300 -0.016 0.000 1.103 892 R CA 1.752 57.834 56.100 -0.029 0.000 0.983 892 R CB -0.965 29.317 30.300 -0.029 0.000 0.874 892 R HN 0.905 nan 8.270 nan 0.000 0.451 893 E N 0.850 121.044 120.200 -0.010 0.000 2.046 893 E HA -0.194 4.159 4.350 0.006 0.000 0.190 893 E C 1.818 178.423 176.600 0.008 0.000 0.982 893 E CA 1.308 57.709 56.400 0.001 0.000 0.800 893 E CB -0.538 29.161 29.700 -0.000 0.000 0.756 893 E HN 0.650 nan 8.360 nan 0.000 0.449 894 Q N -0.666 119.135 119.800 0.002 0.000 2.046 894 Q HA -0.042 4.302 4.340 0.006 0.000 0.200 894 Q C 2.706 178.717 176.000 0.018 0.000 0.975 894 Q CA 2.035 57.843 55.803 0.008 0.000 0.836 894 Q CB -0.573 28.165 28.738 0.000 0.000 0.896 894 Q HN 0.695 nan 8.270 nan 0.000 0.428 895 I N 0.235 120.811 120.570 0.010 0.000 2.226 895 I HA -0.271 3.902 4.170 0.006 0.000 0.245 895 I C 2.292 178.439 176.117 0.049 0.000 1.100 895 I CA 2.285 63.594 61.300 0.016 0.000 1.374 895 I CB -1.370 36.618 38.000 -0.020 0.000 1.057 895 I HN 0.188 nan 8.210 nan 0.000 0.413 896 Q N 1.186 121.008 119.800 0.036 0.000 2.234 896 Q HA -0.193 4.151 4.340 0.006 0.000 0.206 896 Q C 2.219 178.298 176.000 0.131 0.000 0.980 896 Q CA 3.033 58.889 55.803 0.088 0.000 0.869 896 Q CB -0.612 28.156 28.738 0.051 0.000 0.912 896 Q HN 0.761 nan 8.270 nan 0.000 0.436 897 K N 0.593 121.041 120.400 0.080 0.000 2.007 897 K HA -0.101 4.223 4.320 0.006 0.000 0.206 897 K C 1.774 178.413 176.600 0.066 0.000 1.047 897 K CA 1.619 57.943 56.287 0.062 0.000 0.937 897 K CB -0.779 nan 32.500 nan 0.000 0.718 897 K HN 0.584 nan 8.250 nan 0.000 0.438 898 E N -1.527 118.718 120.200 0.075 0.000 2.502 898 E HA 0.039 4.393 4.350 0.006 0.000 0.194 898 E C 1.503 178.162 176.600 0.098 0.000 1.062 898 E CA 0.401 56.840 56.400 0.065 0.000 0.867 898 E CB -0.009 29.723 29.700 0.052 0.000 0.888 898 E HN 0.739 nan 8.360 nan 0.000 0.510 899 Y N 0.563 120.863 120.300 -0.000 0.000 2.503 899 Y HA 0.038 4.592 4.550 0.006 0.000 0.277 899 Y C 1.363 177.264 175.900 0.000 0.000 1.102 899 Y CA 0.596 58.696 58.100 0.000 0.000 1.261 899 Y CB 0.525 38.985 38.460 0.000 0.000 1.096 899 Y HN -0.120 nan 8.280 nan 0.000 0.546 900 D N 0.603 121.009 120.400 0.011 0.000 2.183 900 D HA -0.030 4.614 4.640 0.006 0.000 0.203 900 D C 1.859 178.100 176.300 -0.099 0.000 0.969 900 D CA 1.298 55.252 54.000 -0.077 0.000 0.842 900 D CB -0.149 40.666 40.800 0.025 0.000 0.957 900 D HN 0.435 nan 8.370 nan 0.000 0.484 901 A N -0.194 122.595 122.820 -0.051 0.000 2.238 901 A HA 0.306 4.630 4.320 0.006 0.000 0.208 901 A C 1.765 179.311 177.584 -0.063 0.000 1.177 901 A CA 0.790 52.801 52.037 -0.044 0.000 0.804 901 A CB -0.393 18.599 19.000 -0.013 0.000 0.823 901 A HN 0.250 nan 8.150 nan 0.000 0.482 902 L N -2.084 119.072 121.223 -0.113 0.000 2.858 902 L HA 0.465 4.809 4.340 0.006 0.000 0.251 902 L C 1.675 178.430 176.870 -0.192 0.000 1.149 902 L CA 0.764 55.534 54.840 -0.117 0.000 0.955 902 L CB -0.640 41.376 42.059 -0.072 0.000 1.289 902 L HN 0.199 nan 8.230 nan 0.000 0.542 903 V N -0.460 119.298 119.914 -0.260 0.000 3.431 903 V HA 0.058 4.181 4.120 0.006 0.000 0.253 903 V C 3.007 179.019 176.094 -0.138 0.000 1.184 903 V CA 1.495 63.645 62.300 -0.250 0.000 1.104 903 V CB 0.382 31.987 31.823 -0.365 0.000 0.799 903 V HN 0.699 nan 8.190 nan 0.000 0.462 904 K N 0.274 120.609 120.400 -0.109 0.000 2.097 904 K HA -0.167 4.156 4.320 0.006 0.000 0.206 904 K C 2.004 178.571 176.600 -0.055 0.000 1.049 904 K CA 2.079 58.326 56.287 -0.068 0.000 0.933 904 K CB -1.007 31.462 32.500 -0.052 0.000 0.717 904 K HN 0.533 nan 8.250 nan 0.000 0.442 905 S N 0.372 116.037 115.700 -0.059 0.000 2.603 905 S HA -0.023 4.451 4.470 0.006 0.000 0.220 905 S C 2.112 176.685 174.600 -0.045 0.000 0.967 905 S CA 0.749 58.923 58.200 -0.044 0.000 0.920 905 S CB -0.010 63.167 63.200 -0.038 0.000 0.773 905 S HN 0.688 nan 8.310 nan 0.000 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