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 2d5g_1_E DATA FIRST_RESID 753 DATA SEQUENCE IVVAYYFCGE PIPYETLVRG RAVTLGQFKE LLTKKGSYRY YFKKVSDEFD DATA SEQUENCE CGVVFEEVRE DEAILPVFEE KIIGKVEKVD 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 753 I HA 0.000 nan 4.170 nan 0.000 0.288 753 I C 0.000 176.166 176.117 0.082 0.000 1.063 753 I CA 0.000 61.338 61.300 0.064 0.000 1.566 753 I CB 0.000 38.041 38.000 0.068 0.000 1.214 754 V N 5.862 125.832 119.914 0.094 0.000 2.347 754 V HA 0.430 4.550 4.120 -0.000 0.000 0.280 754 V C -0.291 175.895 176.094 0.154 0.000 1.021 754 V CA -0.542 61.825 62.300 0.111 0.000 0.847 754 V CB 1.319 33.199 31.823 0.095 0.000 0.990 754 V HN 0.366 nan 8.190 nan 0.000 0.444 755 V N 4.320 124.350 119.914 0.193 0.000 2.427 755 V HA 0.848 4.968 4.120 -0.000 0.000 0.286 755 V C 0.374 176.656 176.094 0.314 0.000 1.034 755 V CA -0.257 62.214 62.300 0.285 0.000 0.893 755 V CB 1.502 33.547 31.823 0.371 0.000 0.982 755 V HN 0.995 nan 8.190 nan 0.000 0.452 756 A N 5.024 128.045 122.820 0.334 0.000 2.422 756 A HA 0.898 5.218 4.320 -0.000 0.000 0.302 756 A C -1.314 176.496 177.584 0.377 0.000 1.041 756 A CA -0.571 51.628 52.037 0.269 0.000 0.708 756 A CB 1.468 20.517 19.000 0.081 0.000 1.257 756 A HN 1.040 nan 8.150 nan 0.000 0.414 757 Y N -0.624 119.778 120.300 0.169 0.000 2.462 757 Y HA 0.756 5.306 4.550 -0.000 0.000 0.346 757 Y C -1.441 174.478 175.900 0.032 0.000 0.976 757 Y CA -2.013 56.201 58.100 0.191 0.000 1.044 757 Y CB 0.708 39.428 38.460 0.433 0.000 1.230 757 Y HN 0.498 nan 8.280 nan 0.000 0.455 758 Y N 3.711 124.138 120.300 0.211 0.000 2.452 758 Y HA 0.290 4.840 4.550 -0.000 0.000 0.348 758 Y C -0.588 175.424 175.900 0.187 0.000 0.985 758 Y CA -0.684 57.482 58.100 0.110 0.000 1.214 758 Y CB 0.454 38.911 38.460 -0.005 0.000 1.136 758 Y HN 0.696 nan 8.280 nan 0.000 0.523 759 F N 3.107 123.185 119.950 0.214 0.000 2.404 759 F HA 0.326 4.853 4.527 -0.000 0.000 0.358 759 F C 0.536 176.376 175.800 0.067 0.000 1.120 759 F CA -0.849 57.250 58.000 0.165 0.000 1.144 759 F CB 0.250 39.377 39.000 0.213 0.000 1.133 759 F HN 0.759 nan 8.300 nan 0.000 0.495 760 C N 4.308 123.242 119.300 -0.611 0.000 4.205 760 C HA -0.170 4.290 4.460 -0.000 0.000 0.289 760 C C 1.626 176.523 174.990 -0.156 0.000 1.477 760 C CA 0.852 59.577 59.018 -0.489 0.000 2.008 760 C CB -2.353 24.949 27.740 -0.730 0.000 1.303 760 C HN 1.644 nan 8.230 nan 0.000 0.796 761 G N -1.144 107.617 108.800 -0.065 0.000 2.259 761 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 761 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 761 G C -0.222 174.702 174.900 0.039 0.000 1.001 761 G CA 0.101 45.185 45.100 -0.026 0.000 0.627 761 G HN 0.733 nan 8.290 nan 0.000 0.501 762 E N 2.433 122.690 120.200 0.095 0.000 2.868 762 E HA 0.049 4.399 4.350 -0.000 0.000 0.246 762 E C -0.775 175.876 176.600 0.086 0.000 0.962 762 E CA -0.206 56.254 56.400 0.101 0.000 0.955 762 E CB 1.150 30.956 29.700 0.176 0.000 0.903 762 E HN 0.365 nan 8.360 nan 0.000 0.524 763 P HA -0.185 nan 4.420 nan 0.000 0.214 763 P C 0.410 177.747 177.300 0.062 0.000 1.163 763 P CA 1.272 64.411 63.100 0.064 0.000 0.889 763 P CB 0.080 31.791 31.700 0.017 0.000 0.790 764 I N 2.514 123.042 120.570 -0.070 0.000 2.416 764 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 764 I C -1.804 174.079 176.117 -0.390 0.000 1.051 764 I CA -2.244 58.944 61.300 -0.185 0.000 1.375 764 I CB -0.106 37.758 38.000 -0.227 0.000 1.407 764 I HN 0.038 nan 8.210 nan 0.000 0.516 765 P HA 0.262 nan 4.420 nan 0.000 0.280 765 P C -1.493 175.388 177.300 -0.699 0.000 1.272 765 P CA -0.520 62.151 63.100 -0.715 0.000 0.819 765 P CB 0.562 31.601 31.700 -1.102 0.000 1.122 766 Y N -0.864 119.071 120.300 -0.608 0.000 2.331 766 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 766 Y C 0.995 176.691 175.900 -0.339 0.000 0.992 766 Y CA -0.305 57.478 58.100 -0.528 0.000 1.121 766 Y CB 1.522 39.486 38.460 -0.828 0.000 1.184 766 Y HN 0.360 nan 8.280 nan 0.000 0.469 767 E N 1.716 121.905 120.200 -0.018 0.000 2.256 767 E HA 0.693 5.043 4.350 -0.000 0.000 0.267 767 E C -1.324 175.328 176.600 0.086 0.000 0.892 767 E CA -0.589 55.839 56.400 0.047 0.000 0.775 767 E CB 2.173 31.877 29.700 0.007 0.000 1.207 767 E HN 0.657 nan 8.360 nan 0.000 0.420 768 T N 2.547 117.173 114.554 0.121 0.000 2.827 768 T HA 0.360 4.710 4.350 -0.000 0.000 0.328 768 T C -1.769 172.994 174.700 0.106 0.000 1.598 768 T CA -0.655 61.507 62.100 0.103 0.000 1.043 768 T CB 0.716 69.649 68.868 0.109 0.000 1.447 768 T HN 0.338 nan 8.240 nan 0.000 0.491 769 L N 2.631 123.901 121.223 0.079 0.000 2.350 769 L HA 0.659 4.999 4.340 -0.000 0.000 0.275 769 L C -0.111 176.804 176.870 0.074 0.000 1.099 769 L CA -0.280 54.604 54.840 0.073 0.000 0.808 769 L CB 1.589 43.680 42.059 0.053 0.000 1.149 769 L HN 0.467 nan 8.230 nan 0.000 0.442 770 V N 2.099 122.060 119.914 0.078 0.000 2.383 770 V HA 0.409 4.529 4.120 -0.000 0.000 0.264 770 V C -0.042 176.086 176.094 0.056 0.000 1.001 770 V CA -0.790 61.552 62.300 0.070 0.000 0.828 770 V CB 0.633 32.511 31.823 0.092 0.000 1.069 770 V HN 0.692 nan 8.190 nan 0.000 0.451 771 R N 2.389 122.915 120.500 0.043 0.000 2.490 771 R HA 0.778 5.118 4.340 -0.000 0.000 0.278 771 R C 0.714 177.032 176.300 0.030 0.000 1.069 771 R CA 1.245 57.367 56.100 0.037 0.000 1.080 771 R CB 1.089 31.407 30.300 0.030 0.000 1.030 771 R HN 1.007 nan 8.270 nan 0.000 0.491 772 G N 2.225 111.042 108.800 0.028 0.000 2.225 772 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.203 772 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.203 772 G C -0.426 174.487 174.900 0.021 0.000 1.335 772 G CA -0.418 44.696 45.100 0.022 0.000 1.183 772 G HN 0.479 nan 8.290 nan 0.000 0.488 773 R N 0.146 120.656 120.500 0.017 0.000 1.167 773 R HA 0.600 4.940 4.340 -0.000 0.000 0.087 773 R C 1.245 177.555 176.300 0.017 0.000 0.646 773 R CA 1.173 57.282 56.100 0.013 0.000 1.985 773 R CB -1.010 29.294 30.300 0.008 0.000 0.553 773 R HN 1.222 nan 8.270 nan 0.000 0.746 774 A N -0.030 122.797 122.820 0.011 0.000 2.443 774 A HA 0.646 4.966 4.320 -0.000 0.000 0.278 774 A C -0.998 176.590 177.584 0.007 0.000 1.252 774 A CA -0.588 51.455 52.037 0.009 0.000 0.816 774 A CB 1.586 20.584 19.000 -0.003 0.000 1.369 774 A HN 0.158 nan 8.150 nan 0.000 0.446 775 V N 0.158 120.070 119.914 -0.004 0.000 2.823 775 V HA 0.689 4.809 4.120 -0.000 0.000 0.312 775 V C 0.227 176.292 176.094 -0.048 0.000 1.072 775 V CA -0.162 62.138 62.300 0.001 0.000 0.937 775 V CB 1.826 33.676 31.823 0.046 0.000 1.013 775 V HN 1.198 nan 8.190 nan 0.000 0.430 776 T N 0.287 114.821 114.554 -0.033 0.000 2.945 776 T HA 0.499 4.849 4.350 -0.000 0.000 0.286 776 T C 0.842 175.507 174.700 -0.058 0.000 1.025 776 T CA -0.465 61.592 62.100 -0.072 0.000 1.039 776 T CB 1.595 70.435 68.868 -0.047 0.000 1.068 776 T HN 0.524 nan 8.240 nan 0.000 0.497 777 L N 2.063 123.209 121.223 -0.128 0.000 2.129 777 L HA 0.116 4.456 4.340 -0.000 0.000 0.212 777 L C 2.326 179.225 176.870 0.048 0.000 1.087 777 L CA 2.578 57.373 54.840 -0.073 0.000 0.757 777 L CB -1.152 40.808 42.059 -0.165 0.000 0.896 777 L HN 0.952 nan 8.230 nan 0.000 0.434 778 G N -1.628 107.169 108.800 -0.005 0.000 2.403 778 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 778 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 778 G C 1.441 176.361 174.900 0.034 0.000 1.154 778 G CA 0.624 45.725 45.100 0.002 0.000 0.784 778 G HN 0.544 nan 8.290 nan 0.000 0.538 779 Q N -0.827 119.001 119.800 0.047 0.000 2.124 779 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 779 Q C 2.115 178.177 176.000 0.104 0.000 0.977 779 Q CA 1.073 56.911 55.803 0.059 0.000 0.850 779 Q CB -0.244 28.528 28.738 0.057 0.000 0.901 779 Q HN 0.569 nan 8.270 nan 0.000 0.429 780 F N 1.609 121.562 119.950 0.006 0.000 2.084 780 F HA -0.172 4.355 4.527 -0.000 0.000 0.296 780 F C 1.890 177.711 175.800 0.036 0.000 1.111 780 F CA 1.342 59.370 58.000 0.047 0.000 1.224 780 F CB 0.110 39.193 39.000 0.138 0.000 0.991 780 F HN -0.179 nan 8.300 nan 0.000 0.471 781 K N 0.287 120.739 120.400 0.087 0.000 2.218 781 K HA -0.240 4.080 4.320 -0.000 0.000 0.205 781 K C 1.704 178.244 176.600 -0.100 0.000 1.046 781 K CA 1.962 58.255 56.287 0.009 0.000 0.933 781 K CB -0.344 32.204 32.500 0.081 0.000 0.728 781 K HN 0.495 nan 8.250 nan 0.000 0.454 782 E N 0.526 120.678 120.200 -0.082 0.000 2.338 782 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 782 E C 1.713 178.236 176.600 -0.128 0.000 1.007 782 E CA 0.507 56.862 56.400 -0.075 0.000 0.849 782 E CB 0.029 29.707 29.700 -0.036 0.000 0.774 782 E HN 0.315 nan 8.360 nan 0.000 0.506 783 L N 0.447 121.525 121.223 -0.241 0.000 2.270 783 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 783 L C 0.512 177.188 176.870 -0.323 0.000 1.104 783 L CA -0.113 54.563 54.840 -0.273 0.000 0.804 783 L CB -0.035 41.807 42.059 -0.362 0.000 0.937 783 L HN 0.108 nan 8.230 nan 0.000 0.450 784 L N 0.355 121.335 121.223 -0.406 0.000 2.490 784 L HA -0.050 4.290 4.340 -0.000 0.000 0.274 784 L C 1.699 178.457 176.870 -0.187 0.000 1.201 784 L CA 0.880 55.521 54.840 -0.332 0.000 0.869 784 L CB 0.781 42.713 42.059 -0.212 0.000 1.123 784 L HN 0.153 nan 8.230 nan 0.000 0.484 785 T N -1.292 113.126 114.554 -0.226 0.000 3.044 785 T HA 0.134 4.483 4.350 -0.000 0.000 0.255 785 T C 0.848 175.490 174.700 -0.097 0.000 1.073 785 T CA 0.170 62.162 62.100 -0.181 0.000 1.125 785 T CB 0.171 68.880 68.868 -0.266 0.000 0.908 785 T HN 0.211 nan 8.240 nan 0.000 0.480 786 K N 2.060 122.432 120.400 -0.046 0.000 2.203 786 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 786 K C -0.339 176.387 176.600 0.210 0.000 0.944 786 K CA -0.892 55.447 56.287 0.087 0.000 0.829 786 K CB 1.749 34.339 32.500 0.150 0.000 1.125 786 K HN 0.506 nan 8.250 nan 0.000 0.430 787 K N 0.376 120.859 120.400 0.139 0.000 2.090 787 K HA 0.818 5.138 4.320 -0.000 0.000 0.250 787 K C 0.189 176.803 176.600 0.023 0.000 1.004 787 K CA -0.687 55.657 56.287 0.095 0.000 0.919 787 K CB 1.060 33.584 32.500 0.038 0.000 1.045 787 K HN 0.575 nan 8.250 nan 0.000 0.471 788 G N -0.298 108.446 108.800 -0.094 0.000 2.334 788 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.315 788 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.315 788 G C -1.490 173.145 174.900 -0.442 0.000 1.284 788 G CA -0.727 44.205 45.100 -0.281 0.000 0.985 788 G HN 0.548 nan 8.290 nan 0.000 0.504 789 S N -0.130 115.273 115.700 -0.495 0.000 2.429 789 S HA 0.789 5.259 4.470 -0.000 0.000 0.302 789 S C -1.077 173.231 174.600 -0.487 0.000 1.115 789 S CA -0.413 57.581 58.200 -0.342 0.000 1.095 789 S CB 0.197 63.309 63.200 -0.146 0.000 0.987 789 S HN 0.521 nan 8.310 nan 0.000 0.474 790 Y N 1.848 122.192 120.300 0.072 0.000 2.602 790 Y HA 0.573 5.123 4.550 -0.000 0.000 0.342 790 Y C 0.626 176.541 175.900 0.024 0.000 1.029 790 Y CA -1.191 56.855 58.100 -0.090 0.000 1.080 790 Y CB 1.115 39.324 38.460 -0.418 0.000 1.284 790 Y HN 0.407 nan 8.280 nan 0.000 0.485 791 R N 0.759 121.313 120.500 0.089 0.000 2.532 791 R HA 0.475 4.815 4.340 -0.000 0.000 0.295 791 R C -1.837 174.336 176.300 -0.212 0.000 0.968 791 R CA -0.929 55.203 56.100 0.053 0.000 0.916 791 R CB 1.366 31.667 30.300 0.003 0.000 1.124 791 R HN 0.577 nan 8.270 nan 0.000 0.463 792 Y N 2.121 122.191 120.300 -0.382 0.000 2.328 792 Y HA 0.371 4.922 4.550 0.000 0.000 0.336 792 Y C -0.673 174.895 175.900 -0.553 0.000 0.960 792 Y CA -0.932 56.992 58.100 -0.293 0.000 1.134 792 Y CB 1.074 39.614 38.460 0.132 0.000 1.166 792 Y HN 0.402 nan 8.280 nan 0.000 0.464 793 Y N 2.684 122.830 120.300 -0.257 0.000 2.462 793 Y HA 0.698 5.248 4.550 -0.000 0.000 0.346 793 Y C -1.088 174.553 175.900 -0.431 0.000 0.976 793 Y CA -1.546 56.473 58.100 -0.136 0.000 1.044 793 Y CB 1.763 40.139 38.460 -0.139 0.000 1.230 793 Y HN 0.396 nan 8.280 nan 0.000 0.455 794 F N 1.184 121.352 119.950 0.364 0.000 2.547 794 F HA 0.446 4.973 4.527 0.000 0.000 0.316 794 F C 0.021 175.918 175.800 0.161 0.000 1.121 794 F CA -1.306 56.845 58.000 0.253 0.000 0.911 794 F CB 1.818 40.847 39.000 0.048 0.000 1.179 794 F HN 0.263 nan 8.300 nan 0.000 0.443 795 K N 2.222 122.673 120.400 0.085 0.000 2.380 795 K HA 0.305 4.625 4.320 -0.000 0.000 0.267 795 K C -0.651 175.905 176.600 -0.075 0.000 0.990 795 K CA 0.143 56.166 56.287 -0.440 0.000 0.946 795 K CB 0.639 32.711 32.500 -0.713 0.000 0.937 795 K HN 0.656 nan 8.250 nan 0.000 0.491 796 K N 1.940 122.309 120.400 -0.051 0.000 2.579 796 K HA 0.067 4.387 4.320 -0.000 0.000 0.283 796 K C -1.092 175.623 176.600 0.192 0.000 1.069 796 K CA -0.531 55.847 56.287 0.152 0.000 0.977 796 K CB 1.013 33.560 32.500 0.078 0.000 1.334 796 K HN 0.411 nan 8.250 nan 0.000 0.462 797 V N 0.674 120.760 119.914 0.287 0.000 2.963 797 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 797 V C -0.292 175.877 176.094 0.126 0.000 1.077 797 V CA 0.287 62.711 62.300 0.206 0.000 1.124 797 V CB 1.520 33.373 31.823 0.050 0.000 0.987 797 V HN 0.654 nan 8.190 nan 0.000 0.487 798 S N 1.333 117.110 115.700 0.128 0.000 2.541 798 S HA 0.552 5.022 4.470 -0.000 0.000 0.271 798 S C -0.235 174.445 174.600 0.134 0.000 1.133 798 S CA 0.006 58.297 58.200 0.152 0.000 0.876 798 S CB 1.921 65.276 63.200 0.258 0.000 1.105 798 S HN 1.132 nan 8.310 nan 0.000 0.470 799 D N 0.842 121.306 120.400 0.107 0.000 2.398 799 D HA 0.053 4.693 4.640 -0.000 0.000 0.210 799 D C 0.775 177.109 176.300 0.058 0.000 1.094 799 D CA -0.004 54.040 54.000 0.073 0.000 0.839 799 D CB -0.010 40.815 40.800 0.041 0.000 0.963 799 D HN 0.711 nan 8.370 nan 0.000 0.506 800 E N -0.546 119.701 120.200 0.078 0.000 2.465 800 E HA 0.170 4.520 4.350 -0.000 0.000 0.195 800 E C -0.664 175.800 176.600 -0.227 0.000 1.028 800 E CA -0.495 55.873 56.400 -0.053 0.000 0.899 800 E CB -0.078 29.578 29.700 -0.074 0.000 1.032 800 E HN 0.114 nan 8.360 nan 0.000 0.468 801 F N 0.449 120.409 119.950 0.017 0.000 2.588 801 F HA 0.296 4.823 4.527 0.000 0.000 0.314 801 F C 0.476 176.283 175.800 0.012 0.000 1.069 801 F CA -0.981 57.028 58.000 0.014 0.000 0.931 801 F CB 2.208 41.217 39.000 0.015 0.000 1.260 801 F HN -0.205 nan 8.300 nan 0.000 0.465 802 D N 0.497 121.023 120.400 0.210 0.000 2.087 802 D HA -0.146 4.493 4.640 -0.000 0.000 0.210 802 D C 1.947 178.308 176.300 0.102 0.000 0.973 802 D CA 1.525 55.593 54.000 0.112 0.000 0.882 802 D CB -0.423 40.428 40.800 0.084 0.000 1.019 802 D HN 0.503 nan 8.370 nan 0.000 0.450 803 C N -0.590 118.766 119.300 0.093 0.000 2.403 803 C HA 0.070 4.530 4.460 -0.000 0.000 0.279 803 C C 2.145 177.168 174.990 0.056 0.000 1.269 803 C CA 1.390 60.442 59.018 0.057 0.000 1.774 803 C CB -1.159 26.602 27.740 0.035 0.000 1.993 803 C HN 0.749 nan 8.230 nan 0.000 0.496 804 G N -2.481 106.364 108.800 0.074 0.000 3.246 804 G HA2 0.084 4.044 3.960 -0.000 0.000 0.218 804 G HA3 0.084 4.044 3.960 -0.000 0.000 0.218 804 G C -0.148 174.801 174.900 0.081 0.000 0.978 804 G CA 0.402 45.550 45.100 0.079 0.000 0.825 804 G HN 0.356 nan 8.290 nan 0.000 0.546 805 V N 0.409 120.326 119.914 0.004 0.000 3.206 805 V HA 0.873 4.993 4.120 -0.000 0.000 0.305 805 V C -0.189 175.747 176.094 -0.264 0.000 1.257 805 V CA -0.369 61.883 62.300 -0.080 0.000 1.057 805 V CB 1.890 33.603 31.823 -0.184 0.000 1.075 805 V HN 1.179 nan 8.190 nan 0.000 0.443 806 V N -1.622 118.098 119.914 -0.323 0.000 3.130 806 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 806 V C -1.447 174.418 176.094 -0.382 0.000 1.158 806 V CA -0.838 61.210 62.300 -0.420 0.000 1.029 806 V CB 2.265 33.794 31.823 -0.490 0.000 1.057 806 V HN 0.618 nan 8.190 nan 0.000 0.436 807 F N 1.527 121.375 119.950 -0.171 0.000 2.361 807 F HA 0.605 5.132 4.527 -0.000 0.000 0.364 807 F C 0.392 176.239 175.800 0.078 0.000 1.120 807 F CA -0.167 57.805 58.000 -0.048 0.000 1.102 807 F CB 1.525 40.462 39.000 -0.105 0.000 1.183 807 F HN 0.844 nan 8.300 nan 0.000 0.476 808 E N 3.710 124.099 120.200 0.314 0.000 2.259 808 E HA 0.114 4.464 4.350 -0.000 0.000 0.281 808 E C -0.491 176.344 176.600 0.391 0.000 1.027 808 E CA -0.462 56.115 56.400 0.295 0.000 0.838 808 E CB 0.854 30.676 29.700 0.202 0.000 1.066 808 E HN 0.618 nan 8.360 nan 0.000 0.401 809 E N 3.029 123.422 120.200 0.322 0.000 2.354 809 E HA 0.322 4.672 4.350 -0.000 0.000 0.269 809 E C -1.144 175.522 176.600 0.110 0.000 1.036 809 E CA -0.668 55.789 56.400 0.095 0.000 0.876 809 E CB 0.861 30.571 29.700 0.017 0.000 1.009 809 E HN 0.396 nan 8.360 nan 0.000 0.416 810 V N 5.069 125.050 119.914 0.112 0.000 2.735 810 V HA 0.386 4.506 4.120 -0.000 0.000 0.310 810 V C 0.534 176.619 176.094 -0.015 0.000 1.061 810 V CA -0.674 61.654 62.300 0.047 0.000 0.913 810 V CB 1.737 33.549 31.823 -0.018 0.000 1.005 810 V HN 0.853 nan 8.190 nan 0.000 0.428 811 R N 0.987 121.449 120.500 -0.062 0.000 2.573 811 R HA 0.340 4.680 4.340 -0.000 0.000 0.224 811 R C 0.098 176.330 176.300 -0.112 0.000 0.904 811 R CA 0.110 56.159 56.100 -0.085 0.000 0.995 811 R CB 0.918 31.198 30.300 -0.034 0.000 1.430 811 R HN 0.803 nan 8.270 nan 0.000 0.631 812 E N 0.226 120.371 120.200 -0.093 0.000 2.199 812 E HA 0.107 4.457 4.350 -0.000 0.000 0.265 812 E C -0.991 175.556 176.600 -0.088 0.000 0.882 812 E CA -0.376 55.974 56.400 -0.083 0.000 0.759 812 E CB 1.966 31.635 29.700 -0.052 0.000 1.148 812 E HN 0.076 nan 8.360 nan 0.000 0.412 813 D N 1.801 122.150 120.400 -0.086 0.000 2.354 813 D HA -0.173 4.467 4.640 -0.000 0.000 0.216 813 D C 1.111 177.372 176.300 -0.066 0.000 0.970 813 D CA 0.932 54.883 54.000 -0.081 0.000 0.905 813 D CB 0.303 41.067 40.800 -0.060 0.000 0.903 813 D HN 0.397 nan 8.370 nan 0.000 0.508 814 E N 0.765 120.931 120.200 -0.057 0.000 2.152 814 E HA -0.013 4.336 4.350 -0.000 0.000 0.192 814 E C 1.025 177.589 176.600 -0.059 0.000 0.983 814 E CA 0.298 56.669 56.400 -0.048 0.000 0.818 814 E CB -0.439 29.238 29.700 -0.037 0.000 0.758 814 E HN 0.243 nan 8.360 nan 0.000 0.467 815 A N 2.420 125.195 122.820 -0.075 0.000 2.540 815 A HA 0.135 4.455 4.320 -0.000 0.000 0.239 815 A C 0.279 177.794 177.584 -0.116 0.000 1.061 815 A CA -0.186 51.798 52.037 -0.088 0.000 0.758 815 A CB -0.061 18.880 19.000 -0.100 0.000 0.991 815 A HN 0.003 nan 8.150 nan 0.000 0.502 816 I N 2.818 123.327 120.570 -0.102 0.000 2.441 816 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 816 I C 0.454 176.469 176.117 -0.171 0.000 1.049 816 I CA -0.422 60.811 61.300 -0.112 0.000 1.381 816 I CB 0.301 38.260 38.000 -0.068 0.000 1.409 816 I HN 0.458 nan 8.210 nan 0.000 0.523 817 L N 7.704 128.787 121.223 -0.234 0.000 2.349 817 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 817 L C -1.817 174.946 176.870 -0.178 0.000 1.115 817 L CA -1.690 52.927 54.840 -0.372 0.000 0.820 817 L CB 0.233 41.953 42.059 -0.566 0.000 1.135 817 L HN 0.392 nan 8.230 nan 0.000 0.445 818 P HA 0.103 nan 4.420 nan 0.000 0.269 818 P C -0.720 176.613 177.300 0.056 0.000 1.215 818 P CA -0.219 62.883 63.100 0.005 0.000 0.780 818 P CB 1.067 32.804 31.700 0.062 0.000 0.898 819 V N 2.716 122.674 119.914 0.073 0.000 2.581 819 V HA 0.471 4.591 4.120 -0.000 0.000 0.303 819 V C -0.345 175.844 176.094 0.159 0.000 1.041 819 V CA -0.434 61.929 62.300 0.105 0.000 0.907 819 V CB 1.282 33.137 31.823 0.053 0.000 0.994 819 V HN 0.490 nan 8.190 nan 0.000 0.442 820 F N 2.351 122.319 119.950 0.030 0.000 2.539 820 F HA 0.470 4.997 4.527 0.000 0.000 0.318 820 F C 0.683 176.497 175.800 0.023 0.000 1.135 820 F CA -0.401 57.608 58.000 0.015 0.000 0.915 820 F CB 1.420 40.419 39.000 -0.001 0.000 1.176 820 F HN 0.764 nan 8.300 nan 0.000 0.440 821 E N 4.737 124.704 120.200 -0.388 0.000 2.328 821 E HA -0.325 4.025 4.350 -0.000 0.000 0.233 821 E C 0.339 176.938 176.600 -0.001 0.000 1.219 821 E CA 1.224 57.516 56.400 -0.182 0.000 0.717 821 E CB -0.810 28.870 29.700 -0.035 0.000 1.210 821 E HN 0.918 nan 8.360 nan 0.000 0.381 822 E N -2.711 117.487 120.200 -0.003 0.000 3.975 822 E HA -0.265 4.085 4.350 -0.000 0.000 0.342 822 E C -0.094 176.550 176.600 0.073 0.000 0.677 822 E CA 1.846 58.264 56.400 0.029 0.000 1.238 822 E CB -0.501 29.211 29.700 0.018 0.000 1.665 822 E HN 0.401 nan 8.360 nan 0.000 0.429 823 K N 0.231 120.704 120.400 0.121 0.000 2.280 823 K HA 0.689 5.009 4.320 -0.000 0.000 0.234 823 K C 0.009 176.717 176.600 0.181 0.000 1.028 823 K CA -0.700 55.677 56.287 0.149 0.000 0.882 823 K CB 1.536 34.136 32.500 0.168 0.000 1.194 823 K HN -0.077 nan 8.250 nan 0.000 0.458 824 I N 2.366 123.050 120.570 0.190 0.000 2.362 824 I HA 0.355 4.524 4.170 -0.000 0.000 0.289 824 I C -0.756 175.521 176.117 0.268 0.000 0.994 824 I CA -0.608 60.826 61.300 0.223 0.000 1.158 824 I CB 0.947 39.069 38.000 0.203 0.000 1.315 824 I HN 0.328 nan 8.210 nan 0.000 0.451 825 I N 5.614 126.353 120.570 0.282 0.000 2.439 825 I HA 0.534 4.704 4.170 -0.000 0.000 0.285 825 I C 0.197 176.482 176.117 0.280 0.000 1.021 825 I CA -0.386 61.082 61.300 0.279 0.000 1.091 825 I CB 1.971 40.104 38.000 0.222 0.000 1.242 825 I HN 0.594 nan 8.210 nan 0.000 0.439 826 G N 5.200 114.125 108.800 0.208 0.000 2.524 826 G HA2 0.588 4.548 3.960 -0.000 0.000 0.310 826 G HA3 0.588 4.548 3.960 -0.000 0.000 0.310 826 G C -1.082 173.855 174.900 0.062 0.000 1.279 826 G CA -0.681 44.313 45.100 -0.177 0.000 0.974 826 G HN 0.415 nan 8.290 nan 0.000 0.484 827 K N 1.341 121.640 120.400 -0.169 0.000 2.265 827 K HA 0.442 4.762 4.320 -0.000 0.000 0.267 827 K C -0.846 175.666 176.600 -0.148 0.000 0.994 827 K CA -0.613 55.592 56.287 -0.137 0.000 0.860 827 K CB 2.507 34.723 32.500 -0.474 0.000 1.099 827 K HN 0.211 nan 8.250 nan 0.000 0.448 828 V N 3.663 123.515 119.914 -0.103 0.000 2.394 828 V HA 0.223 4.343 4.120 -0.000 0.000 0.282 828 V C -0.117 175.727 176.094 -0.417 0.000 1.031 828 V CA -0.631 61.470 62.300 -0.332 0.000 0.881 828 V CB 1.284 32.866 31.823 -0.401 0.000 0.982 828 V HN 0.643 nan 8.190 nan 0.000 0.451 829 E N 3.924 123.944 120.200 -0.300 0.000 2.234 829 E HA 0.337 4.686 4.350 -0.000 0.000 0.266 829 E C -0.624 175.992 176.600 0.027 0.000 0.877 829 E CA -0.878 55.422 56.400 -0.167 0.000 0.758 829 E CB 2.445 32.129 29.700 -0.027 0.000 1.170 829 E HN 0.800 nan 8.360 nan 0.000 0.415 830 K N 0.182 120.632 120.400 0.083 0.000 2.326 830 K HA 0.360 4.680 4.320 -0.000 0.000 0.275 830 K C -0.048 176.596 176.600 0.073 0.000 1.018 830 K CA -0.628 55.807 56.287 0.246 0.000 0.962 830 K CB 0.593 33.209 32.500 0.193 0.000 0.953 830 K HN 0.067 nan 8.250 nan 0.000 0.475 831 V N 3.445 123.372 119.914 0.022 0.000 2.614 831 V HA 0.097 4.217 4.120 -0.000 0.000 0.291 831 V C 0.300 176.391 176.094 -0.005 0.000 1.049 831 V CA 0.061 62.366 62.300 0.008 0.000 1.038 831 V CB 0.173 31.992 31.823 -0.006 0.000 0.980 831 V HN 1.088 nan 8.190 nan 0.000 0.481 832 D N 0.000 120.401 120.400 0.002 0.000 6.856 832 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 832 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 832 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 832 D HN 0.000 nan 8.370 nan 0.000 0.683