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_D DATA FIRST_RESID 750 DATA SEQUENCE CDSIVVAYYF CGEPIPYETL VRGRAVTLGQ FKELLTKKGS YRYYFKKVSD DATA SEQUENCE EFDCGVVFEE VREDEAILPV FEEKIIGKVE KVD 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 750 C HA 0.000 nan 4.460 nan 0.000 0.325 750 C C 0.000 174.997 174.990 0.011 0.000 1.270 750 C CA 0.000 59.023 59.018 0.008 0.000 1.963 750 C CB 0.000 27.744 27.740 0.007 0.000 2.134 751 D N 0.556 120.963 120.400 0.012 0.000 3.766 751 D HA 0.096 4.736 4.640 0.001 0.000 0.191 751 D C -0.285 176.026 176.300 0.018 0.000 1.256 751 D CA 2.071 56.080 54.000 0.015 0.000 1.091 751 D CB -1.646 39.165 40.800 0.017 0.000 0.619 751 D HN 2.091 nan 8.370 nan 0.000 0.729 752 S N -1.210 114.504 115.700 0.023 0.000 2.615 752 S HA 0.734 5.204 4.470 0.001 0.000 0.269 752 S C -0.346 174.277 174.600 0.039 0.000 1.161 752 S CA -0.944 57.273 58.200 0.028 0.000 0.817 752 S CB 1.154 64.371 63.200 0.028 0.000 1.131 752 S HN 0.513 nan 8.310 nan 0.000 0.467 753 I N 1.089 121.687 120.570 0.047 0.000 2.662 753 I HA 0.369 4.539 4.170 0.001 0.000 0.291 753 I C -0.557 175.608 176.117 0.080 0.000 1.046 753 I CA -0.983 60.355 61.300 0.064 0.000 1.361 753 I CB 1.246 39.288 38.000 0.069 0.000 1.429 753 I HN 0.386 nan 8.210 nan 0.000 0.558 754 V N 6.216 126.187 119.914 0.095 0.000 2.350 754 V HA 0.219 4.340 4.120 0.001 0.000 0.276 754 V C 0.052 176.242 176.094 0.159 0.000 1.028 754 V CA -0.525 61.842 62.300 0.112 0.000 0.860 754 V CB 1.426 33.307 31.823 0.098 0.000 0.990 754 V HN 0.354 nan 8.190 nan 0.000 0.453 755 V N 4.573 124.602 119.914 0.191 0.000 2.427 755 V HA 0.853 4.973 4.120 0.001 0.000 0.286 755 V C 0.342 176.624 176.094 0.314 0.000 1.034 755 V CA -0.283 62.192 62.300 0.291 0.000 0.893 755 V CB 1.469 33.504 31.823 0.353 0.000 0.982 755 V HN 0.983 nan 8.190 nan 0.000 0.452 756 A N 4.986 128.015 122.820 0.348 0.000 2.455 756 A HA 0.917 5.238 4.320 0.001 0.000 0.300 756 A C -1.373 176.425 177.584 0.357 0.000 1.040 756 A CA -0.571 51.624 52.037 0.264 0.000 0.697 756 A CB 1.588 20.635 19.000 0.078 0.000 1.265 756 A HN 1.091 nan 8.150 nan 0.000 0.407 757 Y N -0.896 119.493 120.300 0.148 0.000 2.524 757 Y HA 0.747 5.298 4.550 0.001 0.000 0.347 757 Y C -1.504 174.432 175.900 0.059 0.000 1.005 757 Y CA -2.013 56.195 58.100 0.180 0.000 1.025 757 Y CB 0.750 39.480 38.460 0.451 0.000 1.275 757 Y HN 0.502 nan 8.280 nan 0.000 0.460 758 Y N 3.450 123.866 120.300 0.193 0.000 2.425 758 Y HA 0.305 4.856 4.550 0.001 0.000 0.347 758 Y C -0.547 175.518 175.900 0.275 0.000 0.976 758 Y CA -0.519 57.652 58.100 0.117 0.000 1.190 758 Y CB 0.587 39.062 38.460 0.025 0.000 1.136 758 Y HN 0.721 nan 8.280 nan 0.000 0.517 759 F N 4.423 124.546 119.950 0.289 0.000 2.411 759 F HA 0.313 4.841 4.527 0.001 0.000 0.355 759 F C 0.476 176.415 175.800 0.231 0.000 1.117 759 F CA -1.651 56.547 58.000 0.329 0.000 1.139 759 F CB 0.242 39.480 39.000 0.396 0.000 1.120 759 F HN 0.721 nan 8.300 nan 0.000 0.493 760 C N 5.378 124.447 119.300 -0.385 0.000 0.865 760 C HA 0.251 4.711 4.460 0.001 0.000 0.524 760 C C 1.458 176.389 174.990 -0.100 0.000 1.281 760 C CA 0.146 59.021 59.018 -0.239 0.000 1.923 760 C CB -2.015 25.533 27.740 -0.319 0.000 3.433 760 C HN 1.579 nan 8.230 nan 0.000 0.576 761 G N 2.373 111.161 108.800 -0.019 0.000 2.527 761 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 761 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 761 G C 0.022 174.953 174.900 0.051 0.000 1.177 761 G CA 0.329 45.431 45.100 0.004 0.000 0.695 761 G HN 0.937 nan 8.290 nan 0.000 0.517 762 E N 1.942 122.206 120.200 0.107 0.000 2.461 762 E HA 0.241 4.592 4.350 0.001 0.000 0.263 762 E C -0.828 175.841 176.600 0.116 0.000 1.143 762 E CA -0.320 56.156 56.400 0.126 0.000 0.994 762 E CB 0.944 30.764 29.700 0.201 0.000 0.973 762 E HN 0.391 nan 8.360 nan 0.000 0.457 763 P HA 0.090 nan 4.420 nan 0.000 0.218 763 P C 0.252 177.617 177.300 0.109 0.000 1.147 763 P CA 0.680 63.832 63.100 0.086 0.000 0.863 763 P CB 0.487 32.210 31.700 0.039 0.000 0.812 764 I N 3.230 123.785 120.570 -0.025 0.000 2.342 764 I HA 0.251 4.422 4.170 0.001 0.000 0.291 764 I C -1.972 173.913 176.117 -0.387 0.000 1.010 764 I CA -2.397 58.814 61.300 -0.149 0.000 1.308 764 I CB 1.079 38.963 38.000 -0.193 0.000 1.400 764 I HN -0.022 nan 8.210 nan 0.000 0.488 765 P HA 0.245 nan 4.420 nan 0.000 0.278 765 P C -1.576 175.234 177.300 -0.818 0.000 1.266 765 P CA -0.334 62.283 63.100 -0.805 0.000 0.807 765 P CB 0.616 31.629 31.700 -1.144 0.000 1.094 766 Y N -0.994 118.953 120.300 -0.587 0.000 2.341 766 Y HA 0.479 5.029 4.550 0.000 0.000 0.337 766 Y C 0.958 176.667 175.900 -0.318 0.000 1.014 766 Y CA -0.345 57.469 58.100 -0.476 0.000 1.111 766 Y CB 1.775 39.819 38.460 -0.692 0.000 1.194 766 Y HN 0.360 nan 8.280 nan 0.000 0.462 767 E N 1.083 121.272 120.200 -0.019 0.000 2.277 767 E HA 0.695 5.046 4.350 0.001 0.000 0.266 767 E C -1.346 175.303 176.600 0.080 0.000 0.901 767 E CA -0.640 55.786 56.400 0.043 0.000 0.782 767 E CB 2.164 31.867 29.700 0.006 0.000 1.228 767 E HN 0.646 nan 8.360 nan 0.000 0.424 768 T N 2.410 117.028 114.554 0.105 0.000 2.893 768 T HA 0.280 4.631 4.350 0.001 0.000 0.337 768 T C -1.838 172.914 174.700 0.086 0.000 1.587 768 T CA -0.680 61.471 62.100 0.085 0.000 1.066 768 T CB 0.923 69.843 68.868 0.086 0.000 1.414 768 T HN 0.353 nan 8.240 nan 0.000 0.488 769 L N 3.677 124.937 121.223 0.061 0.000 2.371 769 L HA 0.767 5.107 4.340 0.001 0.000 0.272 769 L C -0.674 176.227 176.870 0.052 0.000 1.124 769 L CA 0.152 55.025 54.840 0.056 0.000 0.816 769 L CB 1.269 43.352 42.059 0.040 0.000 1.129 769 L HN 0.536 nan 8.230 nan 0.000 0.448 770 V N 4.607 124.555 119.914 0.056 0.000 2.623 770 V HA 0.475 4.596 4.120 0.001 0.000 0.304 770 V C -0.303 175.813 176.094 0.036 0.000 1.054 770 V CA -0.895 61.433 62.300 0.046 0.000 0.882 770 V CB 1.917 33.779 31.823 0.065 0.000 1.002 770 V HN 0.591 nan 8.190 nan 0.000 0.424 771 R N 2.335 122.849 120.500 0.023 0.000 2.340 771 R HA 0.646 4.986 4.340 0.001 0.000 0.300 771 R C 1.021 177.330 176.300 0.015 0.000 1.069 771 R CA 0.879 56.989 56.100 0.017 0.000 0.984 771 R CB 1.028 31.334 30.300 0.011 0.000 1.003 771 R HN 1.050 nan 8.270 nan 0.000 0.459 772 G N 1.348 110.157 108.800 0.014 0.000 3.743 772 G HA2 -0.132 3.829 3.960 0.001 0.000 0.220 772 G HA3 -0.132 3.829 3.960 0.001 0.000 0.220 772 G C 0.488 175.393 174.900 0.009 0.000 0.914 772 G CA 0.071 45.177 45.100 0.010 0.000 0.851 772 G HN 0.581 nan 8.290 nan 0.000 0.573 773 R N -0.540 119.968 120.500 0.015 0.000 4.024 773 R HA -0.172 4.169 4.340 0.001 0.000 0.391 773 R C 0.371 176.677 176.300 0.010 0.000 1.157 773 R CA 2.105 58.214 56.100 0.014 0.000 1.215 773 R CB -1.569 28.736 30.300 0.009 0.000 1.738 773 R HN 1.963 nan 8.270 nan 0.000 0.566 774 A N -0.324 122.500 122.820 0.007 0.000 2.601 774 A HA 0.415 4.735 4.320 0.001 0.000 0.292 774 A C -0.501 177.075 177.584 -0.014 0.000 1.284 774 A CA -0.299 51.736 52.037 -0.004 0.000 0.893 774 A CB 0.734 19.728 19.000 -0.009 0.000 1.440 774 A HN 0.072 nan 8.150 nan 0.000 0.510 775 V N 2.124 122.031 119.914 -0.012 0.000 2.775 775 V HA 0.560 4.681 4.120 0.001 0.000 0.299 775 V C 1.136 177.189 176.094 -0.069 0.000 1.062 775 V CA 0.655 62.944 62.300 -0.017 0.000 1.063 775 V CB 1.524 33.362 31.823 0.025 0.000 0.994 775 V HN 0.993 nan 8.190 nan 0.000 0.483 776 T N 1.605 116.123 114.554 -0.061 0.000 2.952 776 T HA 0.447 4.798 4.350 0.001 0.000 0.286 776 T C 0.790 175.425 174.700 -0.108 0.000 1.024 776 T CA -0.613 61.428 62.100 -0.099 0.000 1.029 776 T CB 1.455 70.283 68.868 -0.066 0.000 1.094 776 T HN 0.386 nan 8.240 nan 0.000 0.515 777 L N 1.817 122.937 121.223 -0.171 0.000 2.127 777 L HA 0.143 4.483 4.340 0.001 0.000 0.211 777 L C 2.341 179.176 176.870 -0.058 0.000 1.089 777 L CA 2.466 57.211 54.840 -0.159 0.000 0.757 777 L CB -1.106 40.844 42.059 -0.182 0.000 0.899 777 L HN 0.959 nan 8.230 nan 0.000 0.434 778 G N -1.578 107.186 108.800 -0.060 0.000 2.394 778 G HA2 -0.217 3.743 3.960 0.001 0.000 0.215 778 G HA3 -0.217 3.743 3.960 0.001 0.000 0.215 778 G C 1.407 176.280 174.900 -0.045 0.000 1.165 778 G CA 0.586 45.655 45.100 -0.052 0.000 0.784 778 G HN 0.532 nan 8.290 nan 0.000 0.535 779 Q N -0.761 119.023 119.800 -0.025 0.000 2.135 779 Q HA -0.118 4.223 4.340 0.001 0.000 0.204 779 Q C 2.196 178.186 176.000 -0.017 0.000 0.981 779 Q CA 1.227 57.018 55.803 -0.019 0.000 0.856 779 Q CB -0.258 28.480 28.738 -0.000 0.000 0.902 779 Q HN 0.576 nan 8.270 nan 0.000 0.425 780 F N 1.721 121.591 119.950 -0.134 0.000 2.084 780 F HA -0.139 4.389 4.527 0.001 0.000 0.296 780 F C 2.085 177.754 175.800 -0.218 0.000 1.111 780 F CA 1.273 59.191 58.000 -0.138 0.000 1.224 780 F CB 0.054 39.001 39.000 -0.089 0.000 0.991 780 F HN -0.180 nan 8.300 nan 0.000 0.471 781 K N 0.253 120.524 120.400 -0.215 0.000 2.173 781 K HA -0.278 4.043 4.320 0.001 0.000 0.207 781 K C 1.895 178.303 176.600 -0.319 0.000 1.046 781 K CA 2.047 58.137 56.287 -0.327 0.000 0.929 781 K CB -0.428 31.958 32.500 -0.190 0.000 0.720 781 K HN 0.460 nan 8.250 nan 0.000 0.453 782 E N 0.586 120.641 120.200 -0.242 0.000 2.338 782 E HA -0.110 4.241 4.350 0.001 0.000 0.197 782 E C 1.789 178.238 176.600 -0.252 0.000 1.007 782 E CA 0.422 56.707 56.400 -0.191 0.000 0.849 782 E CB 0.052 29.677 29.700 -0.124 0.000 0.774 782 E HN 0.256 nan 8.360 nan 0.000 0.506 783 L N 0.400 121.385 121.223 -0.396 0.000 2.179 783 L HA -0.041 4.300 4.340 0.001 0.000 0.208 783 L C 0.659 177.251 176.870 -0.463 0.000 1.096 783 L CA -0.062 54.528 54.840 -0.418 0.000 0.779 783 L CB -0.076 41.649 42.059 -0.557 0.000 0.922 783 L HN 0.123 nan 8.230 nan 0.000 0.443 784 L N 0.755 121.638 121.223 -0.567 0.000 2.485 784 L HA -0.042 4.298 4.340 0.001 0.000 0.275 784 L C 1.640 178.313 176.870 -0.328 0.000 1.207 784 L CA 0.934 55.473 54.840 -0.501 0.000 0.855 784 L CB 0.814 42.633 42.059 -0.400 0.000 1.114 784 L HN 0.278 nan 8.230 nan 0.000 0.485 785 T N -0.583 113.752 114.554 -0.364 0.000 3.037 785 T HA 0.126 4.477 4.350 0.001 0.000 0.252 785 T C 0.693 175.301 174.700 -0.153 0.000 1.073 785 T CA 0.109 62.053 62.100 -0.260 0.000 1.091 785 T CB 0.404 69.081 68.868 -0.320 0.000 0.935 785 T HN 0.417 nan 8.240 nan 0.000 0.488 786 K N 2.018 122.349 120.400 -0.114 0.000 2.259 786 K HA 0.481 4.801 4.320 0.001 0.000 0.249 786 K C -0.572 176.140 176.600 0.186 0.000 0.942 786 K CA -0.876 55.451 56.287 0.066 0.000 0.816 786 K CB 2.398 35.009 32.500 0.185 0.000 1.155 786 K HN 0.353 nan 8.250 nan 0.000 0.428 787 K N -0.031 120.481 120.400 0.187 0.000 2.090 787 K HA 0.754 5.074 4.320 0.001 0.000 0.249 787 K C 0.303 177.058 176.600 0.260 0.000 0.995 787 K CA -0.766 55.641 56.287 0.200 0.000 0.914 787 K CB 1.078 33.640 32.500 0.104 0.000 1.057 787 K HN 0.741 nan 8.250 nan 0.000 0.462 788 G N -0.281 108.640 108.800 0.202 0.000 2.334 788 G HA2 -0.041 3.920 3.960 0.001 0.000 0.315 788 G HA3 -0.041 3.920 3.960 0.001 0.000 0.315 788 G C -1.516 173.365 174.900 -0.033 0.000 1.284 788 G CA -0.522 44.596 45.100 0.031 0.000 0.985 788 G HN 0.596 nan 8.290 nan 0.000 0.504 789 S N -0.274 115.263 115.700 -0.272 0.000 2.429 789 S HA 0.801 5.272 4.470 0.001 0.000 0.302 789 S C -0.912 173.370 174.600 -0.529 0.000 1.115 789 S CA -0.462 57.600 58.200 -0.231 0.000 1.095 789 S CB 0.169 63.279 63.200 -0.149 0.000 0.987 789 S HN 0.595 nan 8.310 nan 0.000 0.474 790 Y N 2.469 122.677 120.300 -0.153 0.000 2.570 790 Y HA 0.586 5.137 4.550 0.001 0.000 0.345 790 Y C 0.564 176.161 175.900 -0.504 0.000 1.014 790 Y CA -1.164 56.712 58.100 -0.373 0.000 1.063 790 Y CB 1.492 39.603 38.460 -0.582 0.000 1.272 790 Y HN 0.466 nan 8.280 nan 0.000 0.477 791 R N 0.863 121.146 120.500 -0.361 0.000 2.604 791 R HA 0.500 4.840 4.340 0.001 0.000 0.287 791 R C -1.844 173.990 176.300 -0.777 0.000 0.970 791 R CA -0.996 54.810 56.100 -0.489 0.000 0.946 791 R CB 1.360 31.447 30.300 -0.354 0.000 1.127 791 R HN 0.619 nan 8.270 nan 0.000 0.473 792 Y N 1.480 121.513 120.300 -0.446 0.000 2.341 792 Y HA 0.358 4.908 4.550 0.000 0.000 0.338 792 Y C -0.711 174.881 175.900 -0.513 0.000 0.965 792 Y CA -0.773 57.139 58.100 -0.314 0.000 1.108 792 Y CB 1.399 39.902 38.460 0.072 0.000 1.180 792 Y HN 0.439 nan 8.280 nan 0.000 0.458 793 Y N 2.409 122.647 120.300 -0.104 0.000 2.485 793 Y HA 0.673 5.224 4.550 0.000 0.000 0.345 793 Y C -1.082 174.582 175.900 -0.393 0.000 0.998 793 Y CA -1.645 56.399 58.100 -0.092 0.000 1.059 793 Y CB 1.694 40.029 38.460 -0.209 0.000 1.234 793 Y HN 0.398 nan 8.280 nan 0.000 0.461 794 F N 0.992 121.110 119.950 0.281 0.000 2.557 794 F HA 0.419 4.946 4.527 0.001 0.000 0.316 794 F C 0.021 176.069 175.800 0.413 0.000 1.141 794 F CA -1.292 56.870 58.000 0.270 0.000 0.922 794 F CB 1.855 40.892 39.000 0.063 0.000 1.194 794 F HN 0.292 nan 8.300 nan 0.000 0.443 795 K N 2.618 123.330 120.400 0.520 0.000 2.455 795 K HA 0.204 4.524 4.320 0.001 0.000 0.269 795 K C -0.524 176.129 176.600 0.090 0.000 0.972 795 K CA 0.333 56.598 56.287 -0.038 0.000 0.938 795 K CB 0.576 32.819 32.500 -0.429 0.000 0.931 795 K HN 0.659 nan 8.250 nan 0.000 0.507 796 K N 1.771 122.191 120.400 0.034 0.000 2.584 796 K HA 0.088 4.408 4.320 0.001 0.000 0.260 796 K C -0.843 175.889 176.600 0.220 0.000 0.949 796 K CA -0.687 55.718 56.287 0.197 0.000 0.888 796 K CB 1.053 33.643 32.500 0.149 0.000 1.330 796 K HN 0.414 nan 8.250 nan 0.000 0.432 797 V N 0.128 120.204 119.914 0.271 0.000 3.376 797 V HA 0.500 4.620 4.120 0.001 0.000 0.303 797 V C 0.024 176.187 176.094 0.116 0.000 1.100 797 V CA -0.165 62.254 62.300 0.199 0.000 1.126 797 V CB 1.422 33.311 31.823 0.111 0.000 1.085 797 V HN 0.667 nan 8.190 nan 0.000 0.480 798 S N 0.268 116.027 115.700 0.099 0.000 2.541 798 S HA 0.355 4.825 4.470 0.001 0.000 0.280 798 S C -1.101 173.531 174.600 0.054 0.000 1.112 798 S CA -0.581 57.662 58.200 0.071 0.000 0.925 798 S CB 0.961 64.203 63.200 0.069 0.000 1.067 798 S HN 1.135 nan 8.310 nan 0.000 0.479 799 D N 3.333 123.755 120.400 0.037 0.000 8.133 799 D HA -0.185 4.455 4.640 0.001 0.000 0.154 799 D C 0.786 177.098 176.300 0.020 0.000 1.258 799 D CA 1.457 55.471 54.000 0.023 0.000 0.886 799 D CB -0.448 40.370 40.800 0.028 0.000 1.696 799 D HN 0.848 nan 8.370 nan 0.000 0.965 800 E N -1.086 119.099 120.200 -0.024 0.000 4.205 800 E HA -0.295 4.055 4.350 0.001 0.000 0.310 800 E C -0.883 175.653 176.600 -0.106 0.000 0.654 800 E CA 1.862 58.211 56.400 -0.086 0.000 1.279 800 E CB -1.022 28.650 29.700 -0.045 0.000 1.720 800 E HN 0.498 nan 8.360 nan 0.000 0.403 801 F N -1.758 118.199 119.950 0.011 0.000 4.230 801 F HA 0.359 4.886 4.527 0.001 0.000 0.329 801 F C -0.064 175.748 175.800 0.020 0.000 1.192 801 F CA -0.027 57.977 58.000 0.007 0.000 0.892 801 F CB -0.174 38.828 39.000 0.004 0.000 1.833 801 F HN -0.205 nan 8.300 nan 0.000 0.507 802 D N -0.174 120.444 120.400 0.364 0.000 2.342 802 D HA 0.158 4.798 4.640 0.001 0.000 0.221 802 D C 1.625 177.995 176.300 0.118 0.000 1.101 802 D CA 0.353 54.466 54.000 0.188 0.000 0.837 802 D CB -0.360 40.517 40.800 0.127 0.000 0.938 802 D HN 0.269 nan 8.370 nan 0.000 0.508 803 C N 0.059 119.441 119.300 0.137 0.000 2.403 803 C HA 0.056 4.517 4.460 0.001 0.000 0.277 803 C C 2.036 177.057 174.990 0.051 0.000 1.248 803 C CA 1.394 60.460 59.018 0.079 0.000 1.762 803 C CB -0.828 26.975 27.740 0.106 0.000 2.014 803 C HN 0.633 nan 8.230 nan 0.000 0.486 804 G N -1.832 107.003 108.800 0.059 0.000 2.200 804 G HA2 -0.005 3.956 3.960 0.001 0.000 0.145 804 G HA3 -0.005 3.956 3.960 0.001 0.000 0.145 804 G C -0.305 174.659 174.900 0.106 0.000 1.021 804 G CA 0.151 45.312 45.100 0.101 0.000 0.720 804 G HN 0.410 nan 8.290 nan 0.000 0.494 805 V N 0.453 120.395 119.914 0.047 0.000 2.760 805 V HA 0.882 5.002 4.120 0.001 0.000 0.309 805 V C 0.117 176.149 176.094 -0.104 0.000 1.077 805 V CA -0.416 61.882 62.300 -0.003 0.000 0.910 805 V CB 1.808 33.597 31.823 -0.057 0.000 1.008 805 V HN 1.369 nan 8.190 nan 0.000 0.424 806 V N 0.401 120.231 119.914 -0.141 0.000 3.147 806 V HA 0.689 4.809 4.120 0.001 0.000 0.306 806 V C -1.428 174.567 176.094 -0.166 0.000 1.209 806 V CA -0.904 61.310 62.300 -0.144 0.000 1.023 806 V CB 2.316 34.134 31.823 -0.009 0.000 1.059 806 V HN 0.604 nan 8.190 nan 0.000 0.435 807 F N 1.596 121.542 119.950 -0.008 0.000 2.371 807 F HA 0.529 5.056 4.527 0.000 0.000 0.363 807 F C 0.650 176.535 175.800 0.143 0.000 1.122 807 F CA -0.131 57.893 58.000 0.040 0.000 1.129 807 F CB 1.322 40.296 39.000 -0.043 0.000 1.173 807 F HN 0.815 nan 8.300 nan 0.000 0.489 808 E N 3.837 124.278 120.200 0.402 0.000 2.259 808 E HA 0.092 4.442 4.350 0.001 0.000 0.281 808 E C -0.456 176.386 176.600 0.403 0.000 1.027 808 E CA -0.593 56.004 56.400 0.328 0.000 0.838 808 E CB 0.850 30.689 29.700 0.232 0.000 1.066 808 E HN 0.639 nan 8.360 nan 0.000 0.401 809 E N 2.996 123.407 120.200 0.351 0.000 2.354 809 E HA 0.233 4.584 4.350 0.001 0.000 0.269 809 E C -1.321 175.363 176.600 0.139 0.000 1.036 809 E CA -0.585 55.928 56.400 0.188 0.000 0.876 809 E CB 0.939 30.703 29.700 0.108 0.000 1.009 809 E HN 0.286 nan 8.360 nan 0.000 0.416 810 V N 5.194 125.185 119.914 0.129 0.000 2.588 810 V HA 0.370 4.491 4.120 0.001 0.000 0.304 810 V C 0.465 176.615 176.094 0.092 0.000 1.042 810 V CA -0.718 61.633 62.300 0.087 0.000 0.877 810 V CB 1.604 33.435 31.823 0.014 0.000 0.996 810 V HN 0.788 nan 8.190 nan 0.000 0.425 811 R N 1.260 121.793 120.500 0.055 0.000 2.144 811 R HA 0.277 4.618 4.340 0.001 0.000 0.195 811 R C 0.325 176.650 176.300 0.041 0.000 1.077 811 R CA 0.285 56.425 56.100 0.066 0.000 1.120 811 R CB 0.360 30.689 30.300 0.047 0.000 1.060 811 R HN 0.769 nan 8.270 nan 0.000 0.520 812 E N 1.881 122.088 120.200 0.011 0.000 2.070 812 E HA 0.003 4.354 4.350 0.001 0.000 0.282 812 E C -0.210 176.376 176.600 -0.023 0.000 1.104 812 E CA -0.179 56.221 56.400 -0.001 0.000 0.876 812 E CB 0.930 30.628 29.700 -0.003 0.000 1.055 812 E HN 0.186 nan 8.360 nan 0.000 0.401 813 D N 3.115 123.504 120.400 -0.018 0.000 2.347 813 D HA -0.262 4.379 4.640 0.001 0.000 0.189 813 D C 1.131 177.406 176.300 -0.042 0.000 1.020 813 D CA 1.506 55.486 54.000 -0.033 0.000 0.875 813 D CB 0.267 41.056 40.800 -0.019 0.000 0.928 813 D HN 0.481 nan 8.370 nan 0.000 0.454 814 E N 0.365 120.547 120.200 -0.031 0.000 2.463 814 E HA 0.022 4.373 4.350 0.001 0.000 0.201 814 E C 0.543 177.118 176.600 -0.042 0.000 1.045 814 E CA 0.086 56.468 56.400 -0.031 0.000 0.872 814 E CB -0.263 29.425 29.700 -0.020 0.000 0.797 814 E HN 0.265 nan 8.360 nan 0.000 0.538 815 A N 1.095 123.881 122.820 -0.056 0.000 2.302 815 A HA 0.410 4.730 4.320 0.001 0.000 0.285 815 A C 0.185 177.709 177.584 -0.101 0.000 1.105 815 A CA -0.504 51.492 52.037 -0.069 0.000 0.816 815 A CB 0.570 19.528 19.000 -0.069 0.000 1.067 815 A HN 0.005 nan 8.150 nan 0.000 0.489 816 I N 1.972 122.486 120.570 -0.093 0.000 2.365 816 I HA 0.196 4.367 4.170 0.001 0.000 0.291 816 I C 0.094 176.113 176.117 -0.164 0.000 1.004 816 I CA -0.019 61.217 61.300 -0.107 0.000 1.311 816 I CB 0.767 38.728 38.000 -0.065 0.000 1.401 816 I HN 0.506 nan 8.210 nan 0.000 0.491 817 L N 7.874 128.953 121.223 -0.240 0.000 2.397 817 L HA 0.274 4.615 4.340 0.001 0.000 0.271 817 L C -1.773 174.994 176.870 -0.172 0.000 1.148 817 L CA -1.564 53.047 54.840 -0.380 0.000 0.825 817 L CB 0.497 42.173 42.059 -0.638 0.000 1.117 817 L HN 0.371 nan 8.230 nan 0.000 0.456 818 P HA 0.096 nan 4.420 nan 0.000 0.272 818 P C -0.750 176.608 177.300 0.097 0.000 1.223 818 P CA -0.214 62.907 63.100 0.034 0.000 0.784 818 P CB 1.112 32.871 31.700 0.099 0.000 0.923 819 V N 3.169 123.150 119.914 0.110 0.000 2.630 819 V HA 0.474 4.594 4.120 0.001 0.000 0.305 819 V C -0.321 175.904 176.094 0.217 0.000 1.046 819 V CA -0.399 61.991 62.300 0.149 0.000 0.934 819 V CB 1.197 33.072 31.823 0.087 0.000 1.003 819 V HN 0.507 nan 8.190 nan 0.000 0.451 820 F N 2.483 122.483 119.950 0.084 0.000 2.562 820 F HA 0.464 4.991 4.527 0.000 0.000 0.319 820 F C 0.582 176.424 175.800 0.070 0.000 1.154 820 F CA -0.447 57.597 58.000 0.074 0.000 0.931 820 F CB 1.351 40.403 39.000 0.087 0.000 1.198 820 F HN 0.755 nan 8.300 nan 0.000 0.444 821 E N 4.637 124.555 120.200 -0.469 0.000 2.403 821 E HA -0.323 4.027 4.350 0.001 0.000 0.241 821 E C 0.359 176.939 176.600 -0.034 0.000 1.201 821 E CA 1.334 57.569 56.400 -0.274 0.000 0.721 821 E CB -0.727 28.827 29.700 -0.243 0.000 1.245 821 E HN 0.950 nan 8.360 nan 0.000 0.392 822 E N -2.869 117.329 120.200 -0.003 0.000 4.071 822 E HA -0.254 4.097 4.350 0.001 0.000 0.355 822 E C 0.041 176.692 176.600 0.084 0.000 0.653 822 E CA 1.673 58.095 56.400 0.036 0.000 1.298 822 E CB -0.526 29.186 29.700 0.021 0.000 1.712 822 E HN 0.343 nan 8.360 nan 0.000 0.416 823 K N 0.206 120.688 120.400 0.137 0.000 2.245 823 K HA 0.661 4.982 4.320 0.001 0.000 0.234 823 K C -0.087 176.645 176.600 0.221 0.000 1.021 823 K CA -0.693 55.699 56.287 0.175 0.000 0.898 823 K CB 1.429 34.047 32.500 0.198 0.000 1.163 823 K HN -0.078 nan 8.250 nan 0.000 0.459 824 I N 2.473 123.182 120.570 0.232 0.000 2.378 824 I HA 0.343 4.513 4.170 0.001 0.000 0.291 824 I C -0.804 175.508 176.117 0.325 0.000 0.992 824 I CA -0.583 60.889 61.300 0.286 0.000 1.154 824 I CB 1.060 39.219 38.000 0.266 0.000 1.315 824 I HN 0.351 nan 8.210 nan 0.000 0.448 825 I N 5.642 126.417 120.570 0.342 0.000 2.447 825 I HA 0.509 4.680 4.170 0.001 0.000 0.287 825 I C 0.192 176.434 176.117 0.209 0.000 1.023 825 I CA -0.362 61.112 61.300 0.290 0.000 1.083 825 I CB 2.021 40.180 38.000 0.265 0.000 1.245 825 I HN 0.572 nan 8.210 nan 0.000 0.434 826 G N 5.000 113.826 108.800 0.044 0.000 2.524 826 G HA2 0.523 4.483 3.960 0.001 0.000 0.310 826 G HA3 0.523 4.483 3.960 0.001 0.000 0.310 826 G C -1.152 173.673 174.900 -0.126 0.000 1.279 826 G CA -0.551 44.273 45.100 -0.460 0.000 0.974 826 G HN 0.308 nan 8.290 nan 0.000 0.484 827 K N 1.277 121.464 120.400 -0.355 0.000 2.265 827 K HA 0.444 4.764 4.320 0.001 0.000 0.267 827 K C -0.765 175.837 176.600 0.004 0.000 0.994 827 K CA -0.458 55.730 56.287 -0.164 0.000 0.860 827 K CB 1.922 34.104 32.500 -0.529 0.000 1.099 827 K HN 0.234 nan 8.250 nan 0.000 0.448 828 V N 4.107 124.115 119.914 0.157 0.000 2.394 828 V HA 0.290 4.410 4.120 0.001 0.000 0.282 828 V C -0.090 175.999 176.094 -0.009 0.000 1.031 828 V CA -0.587 61.772 62.300 0.098 0.000 0.881 828 V CB 1.525 33.509 31.823 0.267 0.000 0.982 828 V HN 0.586 nan 8.190 nan 0.000 0.451 829 E N 3.370 123.567 120.200 -0.004 0.000 2.256 829 E HA 0.332 4.682 4.350 0.001 0.000 0.268 829 E C -0.748 175.886 176.600 0.056 0.000 0.877 829 E CA -0.814 55.607 56.400 0.034 0.000 0.757 829 E CB 2.718 32.476 29.700 0.097 0.000 1.183 829 E HN 0.615 nan 8.360 nan 0.000 0.418 830 K N 1.923 122.309 120.400 -0.022 0.000 2.298 830 K HA 0.247 4.568 4.320 0.001 0.000 0.280 830 K C -0.382 176.097 176.600 -0.201 0.000 1.032 830 K CA -0.430 55.698 56.287 -0.265 0.000 0.958 830 K CB 0.725 33.059 32.500 -0.277 0.000 0.978 830 K HN 0.179 nan 8.250 nan 0.000 0.472 831 V N 4.727 124.492 119.914 -0.250 0.000 2.555 831 V HA 0.027 4.148 4.120 0.001 0.000 0.286 831 V C 0.545 176.555 176.094 -0.141 0.000 1.044 831 V CA -0.337 61.871 62.300 -0.154 0.000 1.026 831 V CB 0.952 32.692 31.823 -0.138 0.000 0.981 831 V HN 0.883 nan 8.190 nan 0.000 0.480 832 D N 0.000 120.345 120.400 -0.092 0.000 6.856 832 D HA 0.000 4.640 4.640 0.001 0.000 0.175 832 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 832 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 832 D HN 0.000 nan 8.370 nan 0.000 0.683