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 3g98_1_B DATA FIRST_RESID 757 DATA SEQUENCE MKEENVGDFT LHYGVFEEVE PEELRNLADM LRQRTKKDVV FIASRKGDKI DATA SEQUENCE NFVIGVSKEI SDKVNAKEVI REVGKVLKGG GGGRADLAQG GGKAPDKFPE DATA SEQUENCE AVKLLKEILS G 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 757 M HA 0.000 nan 4.480 nan 0.000 0.227 757 M C 0.000 176.173 176.300 -0.211 0.000 1.140 757 M CA 0.000 55.175 55.300 -0.209 0.000 0.988 757 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 758 K N 0.986 121.162 120.400 -0.374 0.000 2.328 758 K HA 0.571 4.892 4.320 0.000 0.000 0.246 758 K C -1.388 175.064 176.600 -0.248 0.000 0.955 758 K CA -0.870 55.198 56.287 -0.366 0.000 0.817 758 K CB 2.630 34.783 32.500 -0.577 0.000 1.208 758 K HN 0.580 nan 8.250 nan 0.000 0.432 759 E N 2.481 122.614 120.200 -0.112 0.000 2.191 759 E HA 0.185 4.535 4.350 0.000 0.000 0.263 759 E C -1.369 175.196 176.600 -0.060 0.000 0.881 759 E CA -0.369 55.962 56.400 -0.115 0.000 0.757 759 E CB 1.209 30.876 29.700 -0.056 0.000 1.147 759 E HN 0.473 nan 8.360 nan 0.000 0.414 760 E N 3.051 123.239 120.200 -0.020 0.000 2.314 760 E HA 0.322 4.672 4.350 0.000 0.000 0.272 760 E C -1.123 175.489 176.600 0.020 0.000 0.884 760 E CA -1.149 55.278 56.400 0.045 0.000 0.753 760 E CB 1.476 31.270 29.700 0.157 0.000 1.213 760 E HN 0.404 nan 8.360 nan 0.000 0.432 761 N N 0.892 119.603 118.700 0.018 0.000 2.520 761 N HA 0.288 5.028 4.740 0.000 0.000 0.273 761 N C -1.093 174.436 175.510 0.032 0.000 1.155 761 N CA -0.075 52.987 53.050 0.019 0.000 0.967 761 N CB 1.287 39.776 38.487 0.004 0.000 1.092 761 N HN 0.126 nan 8.380 nan 0.000 0.457 762 V N 1.013 120.958 119.914 0.053 0.000 2.532 762 V HA 0.573 4.693 4.120 0.000 0.000 0.294 762 V C 0.927 177.043 176.094 0.038 0.000 1.036 762 V CA -0.424 61.910 62.300 0.057 0.000 0.876 762 V CB 0.832 32.711 31.823 0.093 0.000 1.012 762 V HN 0.933 nan 8.190 nan 0.000 0.432 763 G N 4.718 113.496 108.800 -0.037 0.000 2.651 763 G HA2 -0.282 3.678 3.960 0.000 0.000 0.315 763 G HA3 -0.282 3.678 3.960 0.000 0.000 0.315 763 G C 0.316 175.046 174.900 -0.282 0.000 1.258 763 G CA 0.810 45.821 45.100 -0.150 0.000 1.002 763 G HN 0.690 nan 8.290 nan 0.000 0.551 764 D N 1.010 121.024 120.400 -0.644 0.000 2.328 764 D HA 0.306 4.946 4.640 0.000 0.000 0.226 764 D C 0.699 176.653 176.300 -0.578 0.000 1.066 764 D CA 0.534 54.151 54.000 -0.639 0.000 0.861 764 D CB -0.065 40.303 40.800 -0.721 0.000 0.912 764 D HN 0.275 nan 8.370 nan 0.000 0.521 765 F N -0.119 119.835 119.950 0.007 0.000 2.541 765 F HA 0.392 4.919 4.527 0.000 0.000 0.331 765 F C 0.840 176.643 175.800 0.005 0.000 1.057 765 F CA -1.084 56.925 58.000 0.015 0.000 0.975 765 F CB 1.382 40.392 39.000 0.018 0.000 1.246 765 F HN -0.469 nan 8.300 nan 0.000 0.484 766 T N 3.001 117.687 114.554 0.219 0.000 2.756 766 T HA 0.405 4.755 4.350 0.000 0.000 0.290 766 T C -0.981 173.729 174.700 0.017 0.000 0.985 766 T CA -0.387 61.748 62.100 0.059 0.000 0.955 766 T CB 0.969 69.849 68.868 0.020 0.000 0.930 766 T HN 0.313 nan 8.240 nan 0.000 0.451 767 L N 5.368 126.583 121.223 -0.013 0.000 2.264 767 L HA 0.380 4.720 4.340 0.000 0.000 0.289 767 L C -0.496 176.357 176.870 -0.029 0.000 1.044 767 L CA -0.229 54.651 54.840 0.067 0.000 0.807 767 L CB 0.218 42.367 42.059 0.149 0.000 1.192 767 L HN 0.618 nan 8.230 nan 0.000 0.425 768 H N 6.162 125.375 119.070 0.238 0.000 2.504 768 H HA 0.422 4.978 4.556 0.000 0.000 0.322 768 H C -1.308 174.191 175.328 0.286 0.000 1.055 768 H CA -0.260 55.902 56.048 0.189 0.000 1.231 768 H CB 1.084 30.922 29.762 0.128 0.000 1.417 768 H HN 0.693 nan 8.280 nan 0.000 0.472 769 Y N 0.164 120.587 120.300 0.205 0.000 2.544 769 Y HA 0.679 5.230 4.550 0.000 0.000 0.342 769 Y C -0.642 175.317 175.900 0.099 0.000 1.062 769 Y CA -1.138 57.075 58.100 0.187 0.000 1.023 769 Y CB 1.719 40.308 38.460 0.216 0.000 1.308 769 Y HN 0.802 nan 8.280 nan 0.000 0.457 770 G N 0.790 109.660 108.800 0.116 0.000 2.519 770 G HA2 0.466 4.427 3.960 0.000 0.000 0.292 770 G HA3 0.466 4.427 3.960 0.000 0.000 0.292 770 G C -2.562 171.912 174.900 -0.711 0.000 1.507 770 G CA -0.550 44.376 45.100 -0.290 0.000 0.806 770 G HN 1.155 nan 8.290 nan 0.000 0.523 771 V N 1.225 120.558 119.914 -0.968 0.000 2.487 771 V HA 0.862 4.982 4.120 0.000 0.000 0.298 771 V C -0.868 174.790 176.094 -0.727 0.000 1.028 771 V CA -0.825 60.864 62.300 -1.018 0.000 0.860 771 V CB 0.806 31.828 31.823 -1.335 0.000 0.991 771 V HN 0.589 nan 8.190 nan 0.000 0.427 772 F N 3.470 123.263 119.950 -0.262 0.000 2.535 772 F HA 0.649 5.176 4.527 0.001 0.000 0.367 772 F C 0.599 176.325 175.800 -0.123 0.000 1.096 772 F CA -0.727 57.181 58.000 -0.154 0.000 1.088 772 F CB 1.182 40.113 39.000 -0.115 0.000 1.387 772 F HN 0.388 nan 8.300 nan 0.000 0.494 773 E N 0.195 120.480 120.200 0.140 0.000 2.222 773 E HA 0.224 4.574 4.350 0.000 0.000 0.267 773 E C -0.935 175.694 176.600 0.048 0.000 0.884 773 E CA -0.652 55.782 56.400 0.057 0.000 0.764 773 E CB 1.565 31.282 29.700 0.030 0.000 1.169 773 E HN 0.451 nan 8.360 nan 0.000 0.413 774 E N -0.324 119.891 120.200 0.025 0.000 2.539 774 E HA -0.168 4.182 4.350 0.000 0.000 0.253 774 E C -0.614 175.975 176.600 -0.018 0.000 1.145 774 E CA 0.502 56.904 56.400 0.004 0.000 0.738 774 E CB -1.718 27.982 29.700 0.001 0.000 1.308 774 E HN 0.210 nan 8.360 nan 0.000 0.409 775 V N 1.534 121.432 119.914 -0.025 0.000 2.406 775 V HA 0.083 4.203 4.120 0.000 0.000 0.272 775 V C 1.004 177.063 176.094 -0.059 0.000 1.043 775 V CA -0.368 61.881 62.300 -0.085 0.000 0.915 775 V CB 1.540 33.252 31.823 -0.184 0.000 0.988 775 V HN 0.025 nan 8.190 nan 0.000 0.466 776 E N 6.462 126.626 120.200 -0.061 0.000 2.415 776 E HA 0.085 4.435 4.350 0.000 0.000 0.262 776 E C -1.532 175.042 176.600 -0.045 0.000 1.038 776 E CA -1.851 54.523 56.400 -0.044 0.000 0.921 776 E CB 0.882 30.557 29.700 -0.042 0.000 0.950 776 E HN 0.365 nan 8.360 nan 0.000 0.438 777 P HA -0.176 nan 4.420 nan 0.000 0.216 777 P C 0.871 178.149 177.300 -0.037 0.000 1.153 777 P CA 1.320 64.398 63.100 -0.037 0.000 0.858 777 P CB 0.388 32.062 31.700 -0.043 0.000 0.789 778 E N -0.361 119.816 120.200 -0.037 0.000 2.152 778 E HA -0.138 4.213 4.350 0.000 0.000 0.192 778 E C 1.898 178.474 176.600 -0.039 0.000 0.983 778 E CA 0.916 57.296 56.400 -0.034 0.000 0.818 778 E CB -0.410 29.272 29.700 -0.030 0.000 0.758 778 E HN 0.479 nan 8.360 nan 0.000 0.467 779 E N 0.544 120.712 120.200 -0.052 0.000 2.072 779 E HA -0.147 4.203 4.350 0.000 0.000 0.191 779 E C 2.076 178.626 176.600 -0.083 0.000 0.985 779 E CA 0.403 56.759 56.400 -0.072 0.000 0.801 779 E CB -0.082 29.562 29.700 -0.093 0.000 0.750 779 E HN 0.029 nan 8.360 nan 0.000 0.452 780 L N 1.513 122.691 121.223 -0.074 0.000 2.042 780 L HA -0.198 4.142 4.340 0.000 0.000 0.210 780 L C 2.431 179.293 176.870 -0.012 0.000 1.076 780 L CA 1.713 56.522 54.840 -0.051 0.000 0.749 780 L CB -0.331 41.721 42.059 -0.012 0.000 0.893 780 L HN -0.022 nan 8.230 nan 0.000 0.432 781 R N -0.610 119.884 120.500 -0.010 0.000 2.073 781 R HA -0.211 4.129 4.340 0.000 0.000 0.234 781 R C 2.256 178.555 176.300 -0.002 0.000 1.134 781 R CA 1.871 57.973 56.100 0.004 0.000 0.952 781 R CB -0.564 29.733 30.300 -0.006 0.000 0.850 781 R HN 0.588 nan 8.270 nan 0.000 0.433 782 N N 0.411 119.100 118.700 -0.019 0.000 2.166 782 N HA -0.185 4.556 4.740 0.000 0.000 0.186 782 N C 1.949 177.445 175.510 -0.024 0.000 1.019 782 N CA 0.974 54.011 53.050 -0.022 0.000 0.856 782 N CB 0.019 38.487 38.487 -0.032 0.000 0.993 782 N HN 0.181 nan 8.380 nan 0.000 0.426 783 L N 1.646 122.847 121.223 -0.037 0.000 1.994 783 L HA -0.049 4.291 4.340 0.000 0.000 0.208 783 L C 2.450 179.318 176.870 -0.002 0.000 1.071 783 L CA 1.973 56.790 54.840 -0.039 0.000 0.745 783 L CB -1.085 40.926 42.059 -0.081 0.000 0.892 783 L HN 0.180 nan 8.230 nan 0.000 0.431 784 A N -0.876 121.960 122.820 0.027 0.000 1.908 784 A HA -0.293 4.027 4.320 0.000 0.000 0.218 784 A C 2.131 179.737 177.584 0.037 0.000 1.181 784 A CA 1.993 54.065 52.037 0.058 0.000 0.627 784 A CB -1.067 17.991 19.000 0.096 0.000 0.818 784 A HN 0.580 nan 8.150 nan 0.000 0.445 785 D N -0.690 119.724 120.400 0.023 0.000 2.117 785 D HA -0.146 4.494 4.640 0.000 0.000 0.197 785 D C 2.028 178.331 176.300 0.004 0.000 0.987 785 D CA 1.563 55.572 54.000 0.015 0.000 0.829 785 D CB -0.233 40.571 40.800 0.008 0.000 0.961 785 D HN 0.472 nan 8.370 nan 0.000 0.460 786 M N -0.522 119.074 119.600 -0.006 0.000 2.086 786 M HA -0.123 4.357 4.480 0.000 0.000 0.261 786 M C 2.358 178.644 176.300 -0.025 0.000 1.067 786 M CA 1.031 56.322 55.300 -0.015 0.000 1.116 786 M CB -0.237 32.349 32.600 -0.023 0.000 1.348 786 M HN 0.089 nan 8.290 nan 0.000 0.407 787 L N -0.077 121.126 121.223 -0.034 0.000 2.093 787 L HA -0.183 4.157 4.340 0.000 0.000 0.208 787 L C 2.643 179.472 176.870 -0.068 0.000 1.085 787 L CA 1.159 55.950 54.840 -0.083 0.000 0.755 787 L CB -0.689 41.308 42.059 -0.104 0.000 0.904 787 L HN 0.376 nan 8.230 nan 0.000 0.435 788 R N 0.322 120.819 120.500 -0.006 0.000 2.237 788 R HA -0.151 4.189 4.340 0.000 0.000 0.219 788 R C 1.422 177.737 176.300 0.025 0.000 1.080 788 R CA 1.070 57.187 56.100 0.029 0.000 0.995 788 R CB -0.295 30.031 30.300 0.044 0.000 0.875 788 R HN 0.474 nan 8.270 nan 0.000 0.462 789 Q N 0.218 120.023 119.800 0.009 0.000 2.280 789 Q HA 0.127 4.468 4.340 0.000 0.000 0.201 789 Q C 1.500 177.506 176.000 0.011 0.000 0.890 789 Q CA -0.172 55.639 55.803 0.013 0.000 0.947 789 Q CB 0.508 29.250 28.738 0.008 0.000 1.081 789 Q HN 0.348 nan 8.270 nan 0.000 0.502 790 R N 1.004 121.506 120.500 0.002 0.000 2.062 790 R HA -0.066 4.274 4.340 0.000 0.000 0.229 790 R C 1.302 177.620 176.300 0.031 0.000 1.128 790 R CA 1.758 57.860 56.100 0.004 0.000 0.960 790 R CB 0.246 30.530 30.300 -0.026 0.000 0.855 790 R HN 0.274 nan 8.270 nan 0.000 0.432 791 T N -3.314 111.272 114.554 0.053 0.000 2.633 791 T HA 0.325 4.675 4.350 0.000 0.000 0.262 791 T C 0.296 175.039 174.700 0.071 0.000 0.920 791 T CA -0.838 61.302 62.100 0.068 0.000 1.062 791 T CB 1.408 70.332 68.868 0.093 0.000 1.390 791 T HN 0.010 nan 8.240 nan 0.000 0.549 792 K N 0.124 120.571 120.400 0.079 0.000 2.387 792 K HA 0.279 4.599 4.320 0.000 0.000 0.203 792 K C 0.705 177.371 176.600 0.110 0.000 1.030 792 K CA -0.138 56.197 56.287 0.079 0.000 1.099 792 K CB 0.343 32.881 32.500 0.064 0.000 0.863 792 K HN 0.655 nan 8.250 nan 0.000 0.529 793 K N -0.204 120.280 120.400 0.140 0.000 2.734 793 K HA 0.215 4.535 4.320 0.000 0.000 0.200 793 K C -0.974 175.765 176.600 0.230 0.000 1.120 793 K CA -0.456 55.957 56.287 0.210 0.000 1.067 793 K CB 0.530 33.150 32.500 0.200 0.000 0.771 793 K HN -0.196 nan 8.250 nan 0.000 0.481 794 D N 1.714 122.223 120.400 0.183 0.000 2.256 794 D HA 0.194 4.834 4.640 0.000 0.000 0.250 794 D C -0.543 175.850 176.300 0.154 0.000 1.093 794 D CA -0.266 53.868 54.000 0.223 0.000 0.882 794 D CB 2.367 43.310 40.800 0.239 0.000 1.185 794 D HN -0.065 nan 8.370 nan 0.000 0.437 795 V N 2.625 122.641 119.914 0.170 0.000 2.448 795 V HA 0.318 4.438 4.120 0.000 0.000 0.295 795 V C 0.063 176.296 176.094 0.232 0.000 1.025 795 V CA -0.774 61.589 62.300 0.105 0.000 0.859 795 V CB 2.109 33.920 31.823 -0.020 0.000 0.988 795 V HN 0.244 nan 8.190 nan 0.000 0.431 796 V N 5.538 125.588 119.914 0.227 0.000 2.409 796 V HA 0.503 4.623 4.120 0.000 0.000 0.291 796 V C -0.934 175.383 176.094 0.371 0.000 1.020 796 V CA -0.511 61.968 62.300 0.300 0.000 0.848 796 V CB 1.655 33.606 31.823 0.214 0.000 0.990 796 V HN 0.707 nan 8.190 nan 0.000 0.430 797 F N 7.998 128.096 119.950 0.246 0.000 2.513 797 F HA 0.752 5.279 4.527 0.000 0.000 0.358 797 F C -0.544 175.486 175.800 0.384 0.000 1.118 797 F CA -1.568 56.589 58.000 0.262 0.000 1.037 797 F CB 0.936 40.042 39.000 0.177 0.000 1.276 797 F HN 0.498 nan 8.300 nan 0.000 0.446 798 I N 2.599 123.277 120.570 0.180 0.000 2.785 798 I HA 1.030 5.201 4.170 0.000 0.000 0.302 798 I C -1.120 175.024 176.117 0.046 0.000 1.069 798 I CA -1.023 60.319 61.300 0.069 0.000 1.045 798 I CB 1.951 40.102 38.000 0.251 0.000 1.236 798 I HN 0.619 nan 8.210 nan 0.000 0.429 799 A N 2.748 125.524 122.820 -0.073 0.000 2.593 799 A HA 0.848 5.168 4.320 0.000 0.000 0.290 799 A C -1.115 176.469 177.584 -0.001 0.000 1.126 799 A CA -0.647 51.377 52.037 -0.022 0.000 0.695 799 A CB 1.932 20.843 19.000 -0.149 0.000 1.290 799 A HN 0.771 nan 8.150 nan 0.000 0.414 800 S N -0.461 115.267 115.700 0.046 0.000 2.619 800 S HA 0.536 5.007 4.470 0.000 0.000 0.280 800 S C -0.854 173.767 174.600 0.034 0.000 1.150 800 S CA -0.610 57.621 58.200 0.052 0.000 0.978 800 S CB 0.750 63.990 63.200 0.067 0.000 1.041 800 S HN 0.676 nan 8.310 nan 0.000 0.485 801 R N 2.847 123.351 120.500 0.008 0.000 2.390 801 R HA 0.431 4.771 4.340 0.000 0.000 0.291 801 R C -0.352 175.962 176.300 0.025 0.000 1.070 801 R CA -0.333 55.778 56.100 0.019 0.000 1.014 801 R CB 0.667 30.967 30.300 -0.002 0.000 1.007 801 R HN 0.418 nan 8.270 nan 0.000 0.466 802 K N 2.169 122.588 120.400 0.031 0.000 2.701 802 K HA 0.178 4.498 4.320 0.000 0.000 0.212 802 K C 0.067 176.682 176.600 0.025 0.000 1.035 802 K CA 0.081 56.382 56.287 0.024 0.000 1.048 802 K CB 1.513 34.026 32.500 0.023 0.000 1.234 802 K HN 0.905 nan 8.250 nan 0.000 0.540 803 G N 2.732 111.544 108.800 0.021 0.000 2.602 803 G HA2 -0.385 3.575 3.960 0.000 0.000 0.310 803 G HA3 -0.385 3.575 3.960 0.000 0.000 0.310 803 G C 0.326 175.242 174.900 0.027 0.000 1.183 803 G CA 0.683 45.795 45.100 0.020 0.000 0.979 803 G HN 0.711 nan 8.290 nan 0.000 0.545 804 D N 1.670 122.087 120.400 0.029 0.000 2.325 804 D HA 0.239 4.879 4.640 0.000 0.000 0.225 804 D C 0.801 177.130 176.300 0.048 0.000 1.096 804 D CA 0.647 54.667 54.000 0.035 0.000 0.844 804 D CB 0.183 41.001 40.800 0.030 0.000 0.925 804 D HN 0.621 nan 8.370 nan 0.000 0.513 805 K N -0.070 120.360 120.400 0.051 0.000 2.352 805 K HA 0.695 5.015 4.320 0.000 0.000 0.240 805 K C -1.017 175.636 176.600 0.090 0.000 1.017 805 K CA -1.037 55.292 56.287 0.071 0.000 0.851 805 K CB 2.891 35.425 32.500 0.055 0.000 1.261 805 K HN -0.030 nan 8.250 nan 0.000 0.451 806 I N 0.711 121.364 120.570 0.138 0.000 2.644 806 I HA 0.283 4.453 4.170 0.000 0.000 0.291 806 I C -1.868 174.391 176.117 0.237 0.000 1.180 806 I CA -0.552 60.858 61.300 0.184 0.000 1.040 806 I CB 2.013 40.147 38.000 0.223 0.000 1.255 806 I HN 0.637 nan 8.210 nan 0.000 0.422 807 N N 6.772 125.570 118.700 0.163 0.000 2.417 807 N HA 0.777 5.517 4.740 0.000 0.000 0.300 807 N C -1.588 174.030 175.510 0.179 0.000 1.102 807 N CA -0.433 52.641 53.050 0.038 0.000 0.886 807 N CB 1.561 40.037 38.487 -0.019 0.000 1.203 807 N HN 0.407 nan 8.380 nan 0.000 0.496 808 F N -1.470 118.556 119.950 0.127 0.000 2.645 808 F HA 0.804 5.331 4.527 0.000 0.000 0.310 808 F C -1.445 174.478 175.800 0.204 0.000 1.102 808 F CA -1.107 57.008 58.000 0.191 0.000 0.952 808 F CB 0.821 40.029 39.000 0.347 0.000 1.326 808 F HN 0.083 nan 8.300 nan 0.000 0.456 809 V N 2.516 122.686 119.914 0.427 0.000 2.841 809 V HA 0.545 4.666 4.120 0.000 0.000 0.310 809 V C -0.662 175.689 176.094 0.427 0.000 1.090 809 V CA -0.787 61.696 62.300 0.305 0.000 0.930 809 V CB 2.249 34.175 31.823 0.173 0.000 1.014 809 V HN 0.772 nan 8.190 nan 0.000 0.425 810 I N 2.681 123.433 120.570 0.304 0.000 2.406 810 I HA 0.731 4.901 4.170 0.000 0.000 0.290 810 I C 0.461 176.664 176.117 0.144 0.000 0.999 810 I CA -0.266 61.182 61.300 0.247 0.000 1.124 810 I CB 2.027 40.109 38.000 0.137 0.000 1.289 810 I HN 0.764 nan 8.210 nan 0.000 0.441 811 G N 5.211 114.094 108.800 0.138 0.000 2.495 811 G HA2 0.714 4.674 3.960 0.000 0.000 0.318 811 G HA3 0.714 4.674 3.960 0.000 0.000 0.318 811 G C -1.364 173.575 174.900 0.065 0.000 1.257 811 G CA -0.434 44.718 45.100 0.086 0.000 0.962 811 G HN 0.325 nan 8.290 nan 0.000 0.483 812 V N 0.773 120.706 119.914 0.032 0.000 2.709 812 V HA 0.392 4.513 4.120 0.000 0.000 0.308 812 V C 0.348 176.453 176.094 0.018 0.000 1.062 812 V CA -0.946 61.358 62.300 0.006 0.000 0.901 812 V CB 1.888 33.686 31.823 -0.041 0.000 1.003 812 V HN 0.832 nan 8.190 nan 0.000 0.425 813 S N 3.299 119.018 115.700 0.032 0.000 2.563 813 S HA -0.012 4.458 4.470 0.000 0.000 0.294 813 S C 1.385 176.002 174.600 0.029 0.000 1.279 813 S CA 0.034 58.258 58.200 0.041 0.000 1.069 813 S CB 0.423 63.662 63.200 0.065 0.000 0.828 813 S HN 0.889 nan 8.310 nan 0.000 0.497 814 K N 2.867 123.283 120.400 0.027 0.000 2.077 814 K HA -0.266 4.054 4.320 0.000 0.000 0.213 814 K C 1.111 177.727 176.600 0.028 0.000 1.051 814 K CA 2.130 58.431 56.287 0.023 0.000 0.929 814 K CB -0.207 32.306 32.500 0.022 0.000 0.715 814 K HN 0.591 nan 8.250 nan 0.000 0.451 815 E N 0.286 120.510 120.200 0.039 0.000 2.409 815 E HA -0.101 4.249 4.350 0.000 0.000 0.198 815 E C 1.455 178.093 176.600 0.064 0.000 1.024 815 E CA 1.206 57.634 56.400 0.048 0.000 0.861 815 E CB -0.082 29.650 29.700 0.053 0.000 0.788 815 E HN 0.699 nan 8.360 nan 0.000 0.521 816 I N -3.206 117.401 120.570 0.063 0.000 4.147 816 I HA 0.226 4.396 4.170 0.000 0.000 0.329 816 I C 1.326 177.448 176.117 0.008 0.000 1.424 816 I CA -0.079 61.267 61.300 0.077 0.000 1.127 816 I CB 0.568 38.652 38.000 0.140 0.000 1.128 816 I HN -0.088 nan 8.210 nan 0.000 0.417 817 S N 0.810 116.511 115.700 0.002 0.000 2.555 817 S HA -0.138 4.332 4.470 0.000 0.000 0.230 817 S C 1.455 176.050 174.600 -0.008 0.000 0.978 817 S CA 0.855 59.045 58.200 -0.017 0.000 0.934 817 S CB -0.615 62.581 63.200 -0.007 0.000 0.766 817 S HN 0.703 nan 8.310 nan 0.000 0.533 818 D N 1.452 121.859 120.400 0.012 0.000 2.323 818 D HA -0.018 4.623 4.640 0.000 0.000 0.209 818 D C 1.395 177.710 176.300 0.024 0.000 0.973 818 D CA 0.581 54.592 54.000 0.018 0.000 0.874 818 D CB -0.148 40.669 40.800 0.028 0.000 0.930 818 D HN 0.490 nan 8.370 nan 0.000 0.521 819 K N -0.267 120.151 120.400 0.030 0.000 2.365 819 K HA 0.218 4.538 4.320 0.000 0.000 0.195 819 K C -0.013 176.572 176.600 -0.026 0.000 1.079 819 K CA 0.122 56.444 56.287 0.057 0.000 0.979 819 K CB 1.921 34.536 32.500 0.192 0.000 0.929 819 K HN -0.080 nan 8.250 nan 0.000 0.523 820 V N 2.728 122.570 119.914 -0.120 0.000 2.409 820 V HA 0.190 4.311 4.120 0.000 0.000 0.290 820 V C -1.057 174.969 176.094 -0.113 0.000 1.017 820 V CA -1.139 61.048 62.300 -0.189 0.000 0.841 820 V CB 1.315 32.904 31.823 -0.389 0.000 1.003 820 V HN 0.195 nan 8.190 nan 0.000 0.426 821 N N 3.561 122.214 118.700 -0.077 0.000 2.485 821 N HA 0.358 5.098 4.740 0.000 0.000 0.243 821 N C 0.944 176.426 175.510 -0.047 0.000 0.987 821 N CA 0.281 53.302 53.050 -0.048 0.000 0.940 821 N CB 2.118 40.587 38.487 -0.030 0.000 1.122 821 N HN 0.703 nan 8.380 nan 0.000 0.509 822 A N 4.703 127.503 122.820 -0.035 0.000 1.940 822 A HA -0.191 4.129 4.320 0.000 0.000 0.219 822 A C 2.066 179.647 177.584 -0.005 0.000 1.176 822 A CA 1.527 53.553 52.037 -0.019 0.000 0.631 822 A CB -0.357 18.647 19.000 0.007 0.000 0.814 822 A HN 0.797 nan 8.150 nan 0.000 0.446 823 K N -0.043 120.356 120.400 -0.002 0.000 2.057 823 K HA -0.227 4.093 4.320 0.000 0.000 0.207 823 K C 2.087 178.687 176.600 0.000 0.000 1.049 823 K CA 1.782 58.073 56.287 0.006 0.000 0.931 823 K CB -0.223 32.279 32.500 0.003 0.000 0.714 823 K HN 0.657 nan 8.250 nan 0.000 0.440 824 E N 0.241 120.433 120.200 -0.013 0.000 2.028 824 E HA -0.150 4.201 4.350 0.000 0.000 0.191 824 E C 1.888 178.469 176.600 -0.033 0.000 0.988 824 E CA 1.394 57.782 56.400 -0.020 0.000 0.799 824 E CB 0.048 29.733 29.700 -0.025 0.000 0.755 824 E HN 0.170 nan 8.360 nan 0.000 0.447 825 V N 1.520 121.402 119.914 -0.053 0.000 2.407 825 V HA -0.235 3.885 4.120 0.000 0.000 0.248 825 V C 2.483 178.524 176.094 -0.089 0.000 1.055 825 V CA 1.620 63.866 62.300 -0.090 0.000 1.049 825 V CB -0.422 31.326 31.823 -0.125 0.000 0.662 825 V HN 0.384 nan 8.190 nan 0.000 0.455 826 I N -0.484 120.068 120.570 -0.029 0.000 2.394 826 I HA -0.227 3.943 4.170 0.000 0.000 0.251 826 I C 2.734 178.891 176.117 0.068 0.000 1.136 826 I CA 1.282 62.610 61.300 0.048 0.000 1.425 826 I CB -0.089 37.995 38.000 0.141 0.000 1.079 826 I HN 0.233 nan 8.210 nan 0.000 0.425 827 R N 0.251 120.770 120.500 0.033 0.000 2.080 827 R HA -0.186 4.154 4.340 0.000 0.000 0.236 827 R C 2.182 178.482 176.300 -0.001 0.000 1.137 827 R CA 1.531 57.649 56.100 0.029 0.000 0.943 827 R CB -0.293 30.014 30.300 0.011 0.000 0.846 827 R HN 0.326 nan 8.270 nan 0.000 0.431 828 E N 0.172 120.348 120.200 -0.041 0.000 2.046 828 E HA -0.094 4.257 4.350 0.000 0.000 0.190 828 E C 2.194 178.730 176.600 -0.107 0.000 0.982 828 E CA 0.910 57.270 56.400 -0.066 0.000 0.800 828 E CB -0.250 29.404 29.700 -0.077 0.000 0.756 828 E HN 0.098 nan 8.360 nan 0.000 0.449 829 V N 0.993 120.806 119.914 -0.168 0.000 2.407 829 V HA -0.184 3.936 4.120 0.000 0.000 0.248 829 V C 2.366 178.302 176.094 -0.263 0.000 1.055 829 V CA 1.908 64.043 62.300 -0.275 0.000 1.049 829 V CB -1.048 30.485 31.823 -0.483 0.000 0.662 829 V HN 0.325 nan 8.190 nan 0.000 0.455 830 G N -0.251 108.463 108.800 -0.143 0.000 2.442 830 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 830 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 830 G C 1.648 176.546 174.900 -0.003 0.000 1.141 830 G CA 0.814 45.895 45.100 -0.032 0.000 0.763 830 G HN 0.479 nan 8.290 nan 0.000 0.554 831 K N -0.062 120.331 120.400 -0.012 0.000 2.097 831 K HA -0.030 4.290 4.320 0.000 0.000 0.206 831 K C 2.532 179.116 176.600 -0.027 0.000 1.049 831 K CA 1.020 57.304 56.287 -0.005 0.000 0.933 831 K CB -0.238 32.254 32.500 -0.013 0.000 0.717 831 K HN 0.232 nan 8.250 nan 0.000 0.442 832 V N 1.709 121.580 119.914 -0.071 0.000 2.407 832 V HA -0.196 3.925 4.120 0.000 0.000 0.248 832 V C 1.816 177.880 176.094 -0.050 0.000 1.055 832 V CA 1.479 63.736 62.300 -0.070 0.000 1.049 832 V CB -0.393 31.365 31.823 -0.108 0.000 0.662 832 V HN 0.300 nan 8.190 nan 0.000 0.455 833 L N -0.326 120.851 121.223 -0.077 0.000 2.645 833 L HA 0.180 4.520 4.340 0.000 0.000 0.234 833 L C 0.720 177.630 176.870 0.066 0.000 1.165 833 L CA 0.106 54.933 54.840 -0.022 0.000 0.944 833 L CB -0.627 41.346 42.059 -0.144 0.000 1.149 833 L HN 0.325 nan 8.230 nan 0.000 0.446 834 K N 0.926 121.356 120.400 0.050 0.000 3.244 834 K HA -0.187 4.134 4.320 0.000 0.000 0.270 834 K C 0.362 177.030 176.600 0.113 0.000 1.016 834 K CA 0.361 56.690 56.287 0.069 0.000 0.754 834 K CB -1.576 30.960 32.500 0.061 0.000 1.326 834 K HN 0.659 nan 8.250 nan 0.000 0.465 835 G N -1.281 107.607 108.800 0.148 0.000 2.635 835 G HA2 0.748 4.709 3.960 0.000 0.000 0.194 835 G HA3 0.748 4.709 3.960 0.000 0.000 0.194 835 G C -0.391 174.633 174.900 0.207 0.000 1.198 835 G CA 0.024 45.242 45.100 0.195 0.000 0.972 835 G HN 0.561 nan 8.290 nan 0.000 0.520 836 G N -2.437 106.525 108.800 0.270 0.000 2.494 836 G HA2 0.833 4.793 3.960 0.000 0.000 0.308 836 G HA3 0.833 4.793 3.960 0.000 0.000 0.308 836 G C -0.430 174.572 174.900 0.171 0.000 1.263 836 G CA 0.623 45.852 45.100 0.214 0.000 0.840 836 G HN 2.108 nan 8.290 nan 0.000 0.479 837 G N -2.465 106.394 108.800 0.099 0.000 2.342 837 G HA2 0.854 4.814 3.960 0.000 0.000 0.297 837 G HA3 0.854 4.814 3.960 0.000 0.000 0.297 837 G C -0.435 174.483 174.900 0.030 0.000 1.313 837 G CA 0.640 45.758 45.100 0.030 0.000 0.830 837 G HN 2.102 nan 8.290 nan 0.000 0.506 838 G N -2.570 106.236 108.800 0.010 0.000 2.548 838 G HA2 0.972 4.932 3.960 0.000 0.000 0.301 838 G HA3 0.972 4.932 3.960 0.000 0.000 0.301 838 G C 0.054 174.958 174.900 0.006 0.000 1.349 838 G CA 1.067 46.174 45.100 0.011 0.000 0.792 838 G HN 2.378 nan 8.290 nan 0.000 0.481 839 G N -0.976 107.828 108.800 0.005 0.000 2.350 839 G HA2 0.365 4.325 3.960 0.000 0.000 0.085 839 G HA3 0.365 4.325 3.960 0.000 0.000 0.085 839 G C -0.771 174.132 174.900 0.005 0.000 1.159 839 G CA -0.173 44.929 45.100 0.004 0.000 1.146 839 G HN 0.769 nan 8.290 nan 0.000 0.449 840 R N -0.396 120.108 120.500 0.007 0.000 2.960 840 R HA 0.719 5.059 4.340 0.000 0.000 0.249 840 R C 1.412 177.714 176.300 0.004 0.000 1.192 840 R CA -0.295 55.808 56.100 0.005 0.000 1.035 840 R CB 1.464 31.767 30.300 0.005 0.000 1.234 840 R HN 0.725 nan 8.270 nan 0.000 0.493 841 A N 0.870 123.690 122.820 0.000 0.000 1.972 841 A HA -0.192 4.128 4.320 0.000 0.000 0.219 841 A C 1.303 178.884 177.584 -0.006 0.000 1.169 841 A CA 2.116 54.150 52.037 -0.005 0.000 0.635 841 A CB -0.461 18.535 19.000 -0.005 0.000 0.810 841 A HN 0.835 nan 8.150 nan 0.000 0.446 842 D N -2.307 118.093 120.400 0.001 0.000 2.367 842 D HA 0.248 4.888 4.640 0.000 0.000 0.207 842 D C 0.021 176.331 176.300 0.016 0.000 1.034 842 D CA 0.085 54.088 54.000 0.005 0.000 0.861 842 D CB 0.317 41.122 40.800 0.008 0.000 0.943 842 D HN 0.259 nan 8.370 nan 0.000 0.515 843 L N 0.505 121.739 121.223 0.018 0.000 2.710 843 L HA 0.618 4.958 4.340 0.000 0.000 0.262 843 L C -2.042 174.845 176.870 0.029 0.000 0.940 843 L CA -0.419 54.439 54.840 0.030 0.000 0.944 843 L CB 1.725 43.799 42.059 0.025 0.000 1.348 843 L HN 0.119 nan 8.230 nan 0.000 0.425 844 A N 4.247 127.094 122.820 0.045 0.000 2.498 844 A HA 0.899 5.219 4.320 0.000 0.000 0.298 844 A C -1.437 176.180 177.584 0.056 0.000 1.075 844 A CA -0.495 51.567 52.037 0.042 0.000 0.714 844 A CB 2.060 21.086 19.000 0.044 0.000 1.299 844 A HN 0.691 nan 8.150 nan 0.000 0.407 845 Q N 0.213 120.019 119.800 0.010 0.000 2.379 845 Q HA 0.657 4.997 4.340 0.000 0.000 0.278 845 Q C -0.446 175.449 176.000 -0.174 0.000 1.068 845 Q CA -0.336 55.434 55.803 -0.054 0.000 0.816 845 Q CB 2.386 31.092 28.738 -0.054 0.000 1.387 845 Q HN 1.393 nan 8.270 nan 0.000 0.413 846 G N -0.025 108.483 108.800 -0.487 0.000 2.663 846 G HA2 0.779 4.739 3.960 0.000 0.000 0.299 846 G HA3 0.779 4.739 3.960 0.000 0.000 0.299 846 G C -1.395 172.859 174.900 -1.077 0.000 1.372 846 G CA -0.292 44.383 45.100 -0.708 0.000 0.781 846 G HN 0.737 nan 8.290 nan 0.000 0.491 847 G N -2.018 106.394 108.800 -0.646 0.000 2.690 847 G HA2 0.884 4.844 3.960 0.000 0.000 0.293 847 G HA3 0.884 4.844 3.960 0.000 0.000 0.293 847 G C -0.495 174.502 174.900 0.161 0.000 1.399 847 G CA 0.248 45.189 45.100 -0.264 0.000 0.890 847 G HN 1.584 nan 8.290 nan 0.000 0.485 848 G N -1.006 107.977 108.800 0.306 0.000 2.645 848 G HA2 0.554 4.515 3.960 0.000 0.000 0.292 848 G HA3 0.554 4.515 3.960 0.000 0.000 0.292 848 G C -0.504 174.504 174.900 0.180 0.000 1.415 848 G CA -0.663 44.609 45.100 0.287 0.000 0.785 848 G HN 0.544 nan 8.290 nan 0.000 0.483 849 K N -0.441 120.039 120.400 0.133 0.000 2.478 849 K HA 0.480 4.801 4.320 0.000 0.000 0.205 849 K C 0.303 176.951 176.600 0.080 0.000 1.033 849 K CA 0.083 56.425 56.287 0.091 0.000 1.091 849 K CB 1.675 34.215 32.500 0.067 0.000 0.844 849 K HN 0.434 nan 8.250 nan 0.000 0.507 850 A N 2.298 125.175 122.820 0.094 0.000 3.064 850 A HA 0.285 4.606 4.320 0.000 0.000 0.339 850 A C -2.077 175.560 177.584 0.088 0.000 1.078 850 A CA -1.128 50.953 52.037 0.074 0.000 0.869 850 A CB 0.252 19.285 19.000 0.056 0.000 1.067 850 A HN -0.060 nan 8.150 nan 0.000 0.480 851 P HA -0.088 nan 4.420 nan 0.000 0.228 851 P C -0.074 177.274 177.300 0.080 0.000 1.151 851 P CA 1.060 64.211 63.100 0.086 0.000 0.770 851 P CB 0.334 32.071 31.700 0.062 0.000 0.786 852 D N -0.603 119.839 120.400 0.070 0.000 2.340 852 D HA 0.038 4.678 4.640 0.000 0.000 0.217 852 D C 1.089 177.434 176.300 0.076 0.000 1.081 852 D CA 0.307 54.347 54.000 0.065 0.000 0.842 852 D CB 0.174 41.000 40.800 0.044 0.000 0.934 852 D HN 0.114 nan 8.370 nan 0.000 0.511 853 K N -0.047 120.404 120.400 0.086 0.000 2.440 853 K HA 0.125 4.445 4.320 0.000 0.000 0.206 853 K C 1.087 177.738 176.600 0.085 0.000 1.025 853 K CA -0.476 55.849 56.287 0.062 0.000 1.135 853 K CB 0.022 32.539 32.500 0.028 0.000 0.856 853 K HN 0.141 nan 8.250 nan 0.000 0.502 854 F N 3.098 123.044 119.950 -0.007 0.000 2.126 854 F HA -0.121 4.406 4.527 0.000 0.000 0.299 854 F C -0.982 174.826 175.800 0.013 0.000 1.096 854 F CA 1.417 59.413 58.000 -0.006 0.000 1.255 854 F CB -0.432 38.544 39.000 -0.040 0.000 0.997 854 F HN 0.061 nan 8.300 nan 0.000 0.479 855 P HA -0.174 nan 4.420 nan 0.000 0.215 855 P C 1.129 178.346 177.300 -0.138 0.000 1.153 855 P CA 1.864 64.923 63.100 -0.068 0.000 0.853 855 P CB -0.019 31.696 31.700 0.026 0.000 0.788 856 E N -0.422 119.724 120.200 -0.090 0.000 2.110 856 E HA -0.133 4.217 4.350 0.000 0.000 0.193 856 E C 2.107 178.618 176.600 -0.148 0.000 0.988 856 E CA 1.511 57.852 56.400 -0.097 0.000 0.804 856 E CB -1.034 28.630 29.700 -0.059 0.000 0.745 856 E HN 0.164 nan 8.360 nan 0.000 0.458 857 A N 0.242 122.953 122.820 -0.182 0.000 1.897 857 A HA -0.103 4.217 4.320 0.000 0.000 0.215 857 A C 2.426 179.847 177.584 -0.273 0.000 1.181 857 A CA 1.081 52.990 52.037 -0.214 0.000 0.620 857 A CB -0.537 18.380 19.000 -0.139 0.000 0.821 857 A HN 0.150 nan 8.150 nan 0.000 0.443 858 V N 0.445 120.149 119.914 -0.351 0.000 2.343 858 V HA -0.266 3.854 4.120 0.000 0.000 0.247 858 V C 2.532 178.435 176.094 -0.319 0.000 1.051 858 V CA 2.336 64.401 62.300 -0.391 0.000 1.036 858 V CB -0.631 30.813 31.823 -0.630 0.000 0.654 858 V HN 0.682 nan 8.190 nan 0.000 0.451 859 K N -0.147 120.104 120.400 -0.248 0.000 2.032 859 K HA -0.242 4.078 4.320 0.000 0.000 0.209 859 K C 2.202 178.706 176.600 -0.160 0.000 1.048 859 K CA 1.985 58.166 56.287 -0.176 0.000 0.927 859 K CB -0.276 32.148 32.500 -0.128 0.000 0.712 859 K HN 0.345 nan 8.250 nan 0.000 0.441 860 L N 1.393 122.513 121.223 -0.171 0.000 2.017 860 L HA -0.150 4.191 4.340 0.000 0.000 0.208 860 L C 2.190 178.951 176.870 -0.181 0.000 1.073 860 L CA 1.347 56.092 54.840 -0.158 0.000 0.745 860 L CB -0.716 41.247 42.059 -0.160 0.000 0.894 860 L HN 0.271 nan 8.230 nan 0.000 0.432 861 L N -0.061 121.010 121.223 -0.252 0.000 2.013 861 L HA -0.262 4.079 4.340 0.000 0.000 0.212 861 L C 2.479 179.250 176.870 -0.165 0.000 1.073 861 L CA 1.957 56.641 54.840 -0.260 0.000 0.753 861 L CB -0.815 41.017 42.059 -0.379 0.000 0.890 861 L HN 0.301 nan 8.230 nan 0.000 0.432 862 K N -0.605 119.700 120.400 -0.158 0.000 2.103 862 K HA -0.198 4.123 4.320 0.000 0.000 0.207 862 K C 1.949 178.513 176.600 -0.060 0.000 1.048 862 K CA 1.812 58.041 56.287 -0.097 0.000 0.930 862 K CB -0.184 32.248 32.500 -0.114 0.000 0.716 862 K HN 0.510 nan 8.250 nan 0.000 0.444 863 E N 0.801 120.955 120.200 -0.076 0.000 2.031 863 E HA -0.176 4.174 4.350 0.000 0.000 0.193 863 E C 2.062 178.639 176.600 -0.039 0.000 0.994 863 E CA 1.152 57.520 56.400 -0.054 0.000 0.800 863 E CB -0.161 29.501 29.700 -0.063 0.000 0.752 863 E HN 0.245 nan 8.360 nan 0.000 0.447 864 I N 1.061 121.596 120.570 -0.059 0.000 2.163 864 I HA -0.309 3.861 4.170 0.000 0.000 0.243 864 I C 2.326 178.443 176.117 -0.000 0.000 1.085 864 I CA 1.160 62.432 61.300 -0.046 0.000 1.347 864 I CB -0.221 37.729 38.000 -0.085 0.000 1.044 864 I HN 0.117 nan 8.210 nan 0.000 0.408 865 L N 0.131 121.362 121.223 0.014 0.000 2.156 865 L HA -0.142 4.198 4.340 0.000 0.000 0.208 865 L C 2.716 179.703 176.870 0.195 0.000 1.095 865 L CA 1.421 56.341 54.840 0.133 0.000 0.770 865 L CB -0.584 41.559 42.059 0.140 0.000 0.914 865 L HN 0.364 nan 8.230 nan 0.000 0.439 866 S N -0.505 115.245 115.700 0.083 0.000 2.428 866 S HA 0.085 4.555 4.470 0.000 0.000 0.230 866 S C 1.351 175.968 174.600 0.028 0.000 1.014 866 S CA 0.237 58.462 58.200 0.043 0.000 0.957 866 S CB -0.637 62.568 63.200 0.009 0.000 0.784 866 S HN 0.504 nan 8.310 nan 0.000 0.499 867 G N 0.000 108.820 108.800 0.033 0.000 5.446 867 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 867 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 867 G CA 0.000 45.114 45.100 0.022 0.000 0.502 867 G HN 0.000 nan 8.290 nan 0.000 0.925