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 2xet_1_A DATA FIRST_RESID 723 DATA SEQUENCE GGRLFLHLKR SDNKPVPFGS IVTIEGQSSS SGIVGDNSGV YLTGLPKKSK DATA SEQUENCE ILVKWGRDKN QScSSNVVLP EKTDISGAYR LSTTcILNN 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 723 G HA2 0.000 nan 3.960 nan 0.000 0.244 723 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 723 G C 0.000 174.904 174.900 0.006 0.000 0.946 723 G CA 0.000 45.100 45.100 0.001 0.000 0.502 724 G N -0.300 108.502 108.800 0.004 0.000 2.372 724 G HA2 0.598 4.557 3.960 -0.001 0.000 0.283 724 G HA3 0.598 4.557 3.960 -0.001 0.000 0.283 724 G C 0.069 174.949 174.900 -0.032 0.000 1.177 724 G CA -0.392 44.722 45.100 0.024 0.000 0.842 724 G HN 0.817 nan 8.290 nan 0.000 0.503 725 R N 1.502 121.988 120.500 -0.023 0.000 2.686 725 R HA 0.812 5.151 4.340 -0.001 0.000 0.286 725 R C -1.152 175.085 176.300 -0.105 0.000 0.969 725 R CA -0.891 55.104 56.100 -0.174 0.000 0.898 725 R CB 1.833 32.032 30.300 -0.167 0.000 1.183 725 R HN 0.682 nan 8.270 nan 0.000 0.456 726 L N -0.996 120.040 121.223 -0.311 0.000 2.582 726 L HA 0.607 4.946 4.340 -0.001 0.000 0.257 726 L C -1.709 175.060 176.870 -0.168 0.000 0.974 726 L CA -1.178 53.627 54.840 -0.060 0.000 0.851 726 L CB 1.901 44.012 42.059 0.088 0.000 1.424 726 L HN 0.523 nan 8.230 nan 0.000 0.412 727 F N 2.814 122.895 119.950 0.218 0.000 2.411 727 F HA 0.597 5.124 4.527 -0.000 0.000 0.355 727 F C -0.151 175.738 175.800 0.149 0.000 1.117 727 F CA -0.294 57.846 58.000 0.233 0.000 1.139 727 F CB 1.716 40.838 39.000 0.203 0.000 1.120 727 F HN 0.335 nan 8.300 nan 0.000 0.493 728 L N 4.935 126.318 121.223 0.268 0.000 2.319 728 L HA 0.328 4.667 4.340 -0.001 0.000 0.281 728 L C -0.691 176.325 176.870 0.243 0.000 1.005 728 L CA -0.378 54.584 54.840 0.203 0.000 0.828 728 L CB 0.665 42.793 42.059 0.114 0.000 1.227 728 L HN 0.587 nan 8.230 nan 0.000 0.415 729 H N 5.919 125.054 119.070 0.109 0.000 2.652 729 H HA 0.419 4.974 4.556 -0.001 0.000 0.298 729 H C -1.148 174.214 175.328 0.058 0.000 1.076 729 H CA -0.713 55.382 56.048 0.078 0.000 1.360 729 H CB 0.786 30.583 29.762 0.058 0.000 1.421 729 H HN 0.585 nan 8.280 nan 0.000 0.464 730 L N 5.371 126.606 121.223 0.020 0.000 2.322 730 L HA 0.409 4.748 4.340 -0.001 0.000 0.279 730 L C -0.253 176.497 176.870 -0.201 0.000 1.036 730 L CA -0.480 54.318 54.840 -0.069 0.000 0.807 730 L CB 1.671 43.752 42.059 0.035 0.000 1.226 730 L HN 0.548 nan 8.230 nan 0.000 0.433 731 K N 2.316 122.612 120.400 -0.173 0.000 2.464 731 K HA 0.511 4.831 4.320 -0.001 0.000 0.253 731 K C -0.840 175.725 176.600 -0.057 0.000 0.933 731 K CA -0.829 55.371 56.287 -0.144 0.000 0.801 731 K CB 1.896 34.282 32.500 -0.190 0.000 1.271 731 K HN 0.468 nan 8.250 nan 0.000 0.430 732 R N 0.550 121.030 120.500 -0.034 0.000 2.738 732 R HA 0.019 4.359 4.340 -0.001 0.000 0.268 732 R C 1.268 177.576 176.300 0.013 0.000 1.062 732 R CA 0.508 56.619 56.100 0.018 0.000 1.158 732 R CB 0.477 30.793 30.300 0.028 0.000 1.046 732 R HN 0.848 nan 8.270 nan 0.000 0.493 733 S N 0.209 115.930 115.700 0.034 0.000 2.442 733 S HA -0.156 4.313 4.470 -0.001 0.000 0.236 733 S C 1.006 175.617 174.600 0.018 0.000 1.007 733 S CA 1.323 59.537 58.200 0.023 0.000 0.965 733 S CB -0.222 62.995 63.200 0.029 0.000 0.773 733 S HN 0.794 nan 8.310 nan 0.000 0.504 734 D N 0.432 120.847 120.400 0.025 0.000 2.325 734 D HA 0.100 4.739 4.640 -0.001 0.000 0.225 734 D C 0.504 176.807 176.300 0.005 0.000 1.096 734 D CA 0.003 54.014 54.000 0.019 0.000 0.844 734 D CB -1.006 39.813 40.800 0.030 0.000 0.925 734 D HN 0.310 nan 8.370 nan 0.000 0.513 735 N N -0.302 118.395 118.700 -0.004 0.000 2.828 735 N HA -0.199 4.540 4.740 -0.001 0.000 0.248 735 N C -0.985 174.512 175.510 -0.022 0.000 1.044 735 N CA 0.823 53.864 53.050 -0.015 0.000 0.851 735 N CB -1.006 37.476 38.487 -0.009 0.000 1.136 735 N HN 0.400 nan 8.380 nan 0.000 0.572 736 K N 0.369 120.754 120.400 -0.026 0.000 2.118 736 K HA 0.406 4.726 4.320 -0.001 0.000 0.264 736 K C -2.338 174.222 176.600 -0.066 0.000 1.000 736 K CA -1.632 54.628 56.287 -0.044 0.000 0.929 736 K CB 0.629 33.097 32.500 -0.054 0.000 1.021 736 K HN 0.032 nan 8.250 nan 0.000 0.463 737 P HA -0.013 nan 4.420 nan 0.000 0.270 737 P C -0.525 176.688 177.300 -0.146 0.000 1.223 737 P CA -0.400 62.658 63.100 -0.071 0.000 0.785 737 P CB 0.445 32.124 31.700 -0.036 0.000 0.923 738 V N 4.447 124.278 119.914 -0.137 0.000 2.637 738 V HA 0.101 4.220 4.120 -0.001 0.000 0.296 738 V C -1.853 174.085 176.094 -0.259 0.000 1.046 738 V CA -1.193 60.952 62.300 -0.258 0.000 1.066 738 V CB 0.003 31.768 31.823 -0.097 0.000 0.968 738 V HN 0.580 nan 8.190 nan 0.000 0.483 739 P HA -0.046 nan 4.420 nan 0.000 0.262 739 P C -0.348 176.951 177.300 -0.003 0.000 1.182 739 P CA -0.163 62.766 63.100 -0.285 0.000 0.761 739 P CB 0.125 31.512 31.700 -0.521 0.000 0.795 740 F N 3.779 123.672 119.950 -0.095 0.000 2.569 740 F HA 0.256 4.782 4.527 -0.001 0.000 0.395 740 F C 1.456 177.253 175.800 -0.005 0.000 1.028 740 F CA 1.244 59.226 58.000 -0.031 0.000 1.158 740 F CB -1.046 37.940 39.000 -0.023 0.000 1.023 740 F HN 0.683 nan 8.300 nan 0.000 0.547 741 G N 3.125 111.997 108.800 0.120 0.000 2.201 741 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.212 741 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.212 741 G C 0.341 175.278 174.900 0.062 0.000 0.994 741 G CA -0.008 45.054 45.100 -0.064 0.000 0.644 741 G HN 0.843 nan 8.290 nan 0.000 0.508 742 S N 1.255 117.038 115.700 0.138 0.000 2.558 742 S HA 0.429 4.898 4.470 -0.001 0.000 0.288 742 S C 0.687 175.393 174.600 0.176 0.000 1.318 742 S CA 0.096 58.435 58.200 0.233 0.000 1.056 742 S CB 0.829 64.231 63.200 0.337 0.000 0.853 742 S HN 0.327 nan 8.310 nan 0.000 0.505 743 I N 3.195 123.861 120.570 0.160 0.000 2.353 743 I HA 0.271 4.441 4.170 -0.001 0.000 0.293 743 I C -0.000 176.176 176.117 0.098 0.000 0.992 743 I CA -0.467 60.895 61.300 0.103 0.000 1.268 743 I CB 0.959 38.999 38.000 0.066 0.000 1.387 743 I HN 0.265 nan 8.210 nan 0.000 0.478 744 V N 6.080 126.043 119.914 0.081 0.000 2.394 744 V HA 0.524 4.644 4.120 -0.001 0.000 0.282 744 V C 0.375 176.492 176.094 0.039 0.000 1.031 744 V CA -0.405 61.935 62.300 0.067 0.000 0.881 744 V CB 1.605 33.469 31.823 0.067 0.000 0.982 744 V HN 0.941 nan 8.190 nan 0.000 0.451 745 T N 2.626 117.196 114.554 0.027 0.000 2.907 745 T HA 0.656 5.006 4.350 -0.001 0.000 0.292 745 T C -0.549 174.155 174.700 0.005 0.000 1.043 745 T CA -0.840 61.267 62.100 0.012 0.000 1.003 745 T CB 1.712 70.583 68.868 0.004 0.000 1.084 745 T HN 0.201 nan 8.240 nan 0.000 0.483 746 I N 2.108 122.678 120.570 -0.001 0.000 2.556 746 I HA 0.128 4.297 4.170 -0.001 0.000 0.284 746 I C 1.024 177.137 176.117 -0.006 0.000 1.114 746 I CA -0.101 61.196 61.300 -0.005 0.000 1.418 746 I CB 0.339 38.333 38.000 -0.009 0.000 1.394 746 I HN 0.776 nan 8.210 nan 0.000 0.552 747 E N 4.091 124.287 120.200 -0.007 0.000 2.558 747 E HA 0.256 4.605 4.350 -0.001 0.000 0.255 747 E C 1.161 177.755 176.600 -0.010 0.000 0.968 747 E CA 0.860 57.254 56.400 -0.009 0.000 0.939 747 E CB 0.294 29.989 29.700 -0.009 0.000 0.921 747 E HN 1.007 nan 8.360 nan 0.000 0.477 748 G N 2.733 111.526 108.800 -0.012 0.000 2.195 748 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 748 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 748 G C 0.186 175.080 174.900 -0.010 0.000 0.984 748 G CA 0.373 45.466 45.100 -0.012 0.000 0.633 748 G HN 0.551 nan 8.290 nan 0.000 0.525 749 Q N -0.071 119.723 119.800 -0.010 0.000 2.309 749 Q HA 0.608 4.947 4.340 -0.001 0.000 0.264 749 Q C 1.203 177.198 176.000 -0.008 0.000 1.008 749 Q CA -0.046 55.752 55.803 -0.008 0.000 0.853 749 Q CB 1.770 30.503 28.738 -0.007 0.000 1.314 749 Q HN 0.421 nan 8.270 nan 0.000 0.448 750 S N -0.280 115.415 115.700 -0.008 0.000 2.470 750 S HA 0.003 4.472 4.470 -0.001 0.000 0.222 750 S C 0.906 175.503 174.600 -0.004 0.000 1.024 750 S CA 0.060 58.256 58.200 -0.008 0.000 0.931 750 S CB 0.130 63.324 63.200 -0.009 0.000 0.791 750 S HN 0.555 nan 8.310 nan 0.000 0.513 751 S N 2.733 118.432 115.700 -0.002 0.000 2.584 751 S HA 0.520 4.989 4.470 -0.001 0.000 0.273 751 S C 0.245 174.848 174.600 0.004 0.000 1.311 751 S CA -0.332 57.869 58.200 0.001 0.000 1.034 751 S CB 0.883 64.083 63.200 0.001 0.000 0.939 751 S HN 0.649 nan 8.310 nan 0.000 0.513 752 S N 2.315 118.020 115.700 0.009 0.000 2.558 752 S HA 0.111 4.580 4.470 -0.001 0.000 0.291 752 S C 0.670 175.278 174.600 0.013 0.000 1.306 752 S CA -0.458 57.752 58.200 0.016 0.000 1.056 752 S CB 0.565 63.778 63.200 0.021 0.000 0.836 752 S HN 0.707 nan 8.310 nan 0.000 0.504 753 S N 2.262 117.971 115.700 0.015 0.000 2.497 753 S HA 0.504 4.973 4.470 -0.001 0.000 0.221 753 S C 0.868 175.477 174.600 0.015 0.000 1.037 753 S CA 0.216 58.420 58.200 0.007 0.000 0.920 753 S CB 0.206 63.405 63.200 -0.001 0.000 0.800 753 S HN 1.245 nan 8.310 nan 0.000 0.505 754 G N 0.428 109.247 108.800 0.033 0.000 2.441 754 G HA2 0.549 4.508 3.960 -0.001 0.000 0.294 754 G HA3 0.549 4.508 3.960 -0.001 0.000 0.294 754 G C -2.141 172.802 174.900 0.071 0.000 1.393 754 G CA -0.861 44.270 45.100 0.051 0.000 0.796 754 G HN 0.144 nan 8.290 nan 0.000 0.494 755 I N 0.216 120.842 120.570 0.093 0.000 2.533 755 I HA 0.407 4.577 4.170 -0.001 0.000 0.290 755 I C -0.049 176.158 176.117 0.150 0.000 1.056 755 I CA -1.193 60.175 61.300 0.112 0.000 1.057 755 I CB 2.302 40.363 38.000 0.101 0.000 1.240 755 I HN 0.234 nan 8.210 nan 0.000 0.423 756 V N 4.966 124.980 119.914 0.166 0.000 2.521 756 V HA 0.307 4.426 4.120 -0.001 0.000 0.286 756 V C 1.000 177.263 176.094 0.280 0.000 1.034 756 V CA 0.113 62.527 62.300 0.189 0.000 1.045 756 V CB 0.789 32.712 31.823 0.166 0.000 0.974 756 V HN 0.964 nan 8.190 nan 0.000 0.480 757 G N 2.949 111.881 108.800 0.221 0.000 2.531 757 G HA2 0.301 4.260 3.960 -0.001 0.000 0.281 757 G HA3 0.301 4.260 3.960 -0.001 0.000 0.281 757 G C 0.495 175.298 174.900 -0.161 0.000 1.382 757 G CA 0.197 45.401 45.100 0.174 0.000 1.045 757 G HN 0.791 nan 8.290 nan 0.000 0.533 758 D N -1.468 118.529 120.400 -0.673 0.000 2.363 758 D HA -0.030 4.609 4.640 -0.001 0.000 0.226 758 D C 0.791 176.879 176.300 -0.352 0.000 1.020 758 D CA 0.250 53.722 54.000 -0.881 0.000 0.892 758 D CB 0.049 40.172 40.800 -1.129 0.000 0.900 758 D HN 0.157 nan 8.370 nan 0.000 0.531 759 N N 0.146 118.726 118.700 -0.200 0.000 2.273 759 N HA 0.021 4.760 4.740 -0.001 0.000 0.231 759 N C -0.274 175.234 175.510 -0.003 0.000 1.134 759 N CA 0.054 53.036 53.050 -0.113 0.000 0.856 759 N CB 0.592 38.995 38.487 -0.140 0.000 1.068 759 N HN 0.038 nan 8.380 nan 0.000 0.510 760 S N -0.540 115.180 115.700 0.034 0.000 3.641 760 S HA -0.144 4.326 4.470 -0.001 0.000 0.346 760 S C 0.384 175.122 174.600 0.231 0.000 1.074 760 S CA 0.626 58.902 58.200 0.127 0.000 1.026 760 S CB -1.369 61.915 63.200 0.140 0.000 0.908 760 S HN 0.623 nan 8.310 nan 0.000 0.479 761 G N -0.650 108.251 108.800 0.168 0.000 2.537 761 G HA2 0.726 4.685 3.960 -0.001 0.000 0.308 761 G HA3 0.726 4.685 3.960 -0.001 0.000 0.308 761 G C -1.051 173.960 174.900 0.185 0.000 1.237 761 G CA -0.048 45.172 45.100 0.201 0.000 0.968 761 G HN 1.019 nan 8.290 nan 0.000 0.481 762 V N 0.051 120.083 119.914 0.197 0.000 2.925 762 V HA 0.710 4.829 4.120 -0.001 0.000 0.311 762 V C -1.916 174.283 176.094 0.174 0.000 1.104 762 V CA -1.006 61.397 62.300 0.172 0.000 0.954 762 V CB 2.073 33.969 31.823 0.122 0.000 1.022 762 V HN 0.780 nan 8.190 nan 0.000 0.427 763 Y N 5.934 126.221 120.300 -0.021 0.000 2.331 763 Y HA 0.789 5.339 4.550 -0.000 0.000 0.338 763 Y C -0.893 174.935 175.900 -0.120 0.000 0.992 763 Y CA -0.693 57.295 58.100 -0.187 0.000 1.121 763 Y CB 1.413 39.679 38.460 -0.322 0.000 1.184 763 Y HN 0.613 nan 8.280 nan 0.000 0.469 764 L N 5.636 126.466 121.223 -0.654 0.000 2.388 764 L HA 0.715 5.054 4.340 -0.001 0.000 0.264 764 L C -0.419 176.102 176.870 -0.581 0.000 0.998 764 L CA -0.879 53.703 54.840 -0.430 0.000 0.817 764 L CB 2.611 44.541 42.059 -0.215 0.000 1.338 764 L HN 0.738 nan 8.230 nan 0.000 0.414 765 T N -2.596 111.754 114.554 -0.341 0.000 2.883 765 T HA 0.650 4.999 4.350 -0.001 0.000 0.296 765 T C 0.525 175.151 174.700 -0.124 0.000 1.117 765 T CA -0.058 61.891 62.100 -0.251 0.000 1.006 765 T CB 1.885 70.646 68.868 -0.178 0.000 1.191 765 T HN 1.052 nan 8.240 nan 0.000 0.508 766 G N 0.604 109.355 108.800 -0.082 0.000 2.176 766 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.252 766 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.252 766 G C -0.131 174.744 174.900 -0.041 0.000 1.024 766 G CA 0.287 45.360 45.100 -0.046 0.000 0.755 766 G HN 0.904 nan 8.290 nan 0.000 0.507 767 L N 1.233 122.426 121.223 -0.049 0.000 2.357 767 L HA 0.494 4.834 4.340 -0.001 0.000 0.273 767 L C -0.890 175.966 176.870 -0.023 0.000 1.080 767 L CA -2.124 52.692 54.840 -0.039 0.000 0.803 767 L CB 1.093 43.122 42.059 -0.051 0.000 1.174 767 L HN 0.033 nan 8.230 nan 0.000 0.443 768 P HA 0.075 nan 4.420 nan 0.000 0.279 768 P C 0.028 177.318 177.300 -0.017 0.000 1.282 768 P CA -0.592 62.500 63.100 -0.014 0.000 0.788 768 P CB 1.003 32.694 31.700 -0.014 0.000 1.139 769 K N -0.139 120.252 120.400 -0.016 0.000 2.103 769 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 769 K C 0.326 176.907 176.600 -0.031 0.000 1.048 769 K CA 1.435 57.708 56.287 -0.024 0.000 0.930 769 K CB -0.009 32.479 32.500 -0.021 0.000 0.716 769 K HN 0.322 nan 8.250 nan 0.000 0.444 770 K N 0.654 121.039 120.400 -0.024 0.000 2.507 770 K HA 0.277 4.596 4.320 -0.001 0.000 0.252 770 K C -1.402 175.186 176.600 -0.019 0.000 0.943 770 K CA -0.567 55.706 56.287 -0.024 0.000 0.808 770 K CB 2.265 34.753 32.500 -0.020 0.000 1.142 770 K HN -0.081 nan 8.250 nan 0.000 0.426 771 S N 1.683 117.371 115.700 -0.019 0.000 2.632 771 S HA 0.513 4.983 4.470 -0.001 0.000 0.289 771 S C -1.139 173.454 174.600 -0.012 0.000 1.115 771 S CA -0.975 57.216 58.200 -0.016 0.000 0.889 771 S CB 1.845 65.034 63.200 -0.019 0.000 1.116 771 S HN 0.384 nan 8.310 nan 0.000 0.486 772 K N 1.699 122.093 120.400 -0.009 0.000 2.397 772 K HA 0.626 4.945 4.320 -0.001 0.000 0.253 772 K C -0.910 175.689 176.600 -0.003 0.000 0.932 772 K CA -0.495 55.789 56.287 -0.005 0.000 0.795 772 K CB 1.668 34.165 32.500 -0.006 0.000 1.159 772 K HN 0.665 nan 8.250 nan 0.000 0.424 773 I N -0.207 120.365 120.570 0.004 0.000 2.740 773 I HA 0.574 4.744 4.170 -0.001 0.000 0.303 773 I C -1.289 174.836 176.117 0.014 0.000 1.044 773 I CA -1.391 59.914 61.300 0.010 0.000 1.064 773 I CB 1.519 39.529 38.000 0.018 0.000 1.249 773 I HN 0.357 nan 8.210 nan 0.000 0.433 774 L N 5.213 126.443 121.223 0.012 0.000 2.329 774 L HA 0.707 5.047 4.340 -0.001 0.000 0.279 774 L C -1.006 175.884 176.870 0.033 0.000 1.014 774 L CA -0.438 54.406 54.840 0.008 0.000 0.814 774 L CB 1.831 43.881 42.059 -0.015 0.000 1.257 774 L HN 0.538 nan 8.230 nan 0.000 0.424 775 V N 4.927 124.875 119.914 0.057 0.000 2.444 775 V HA 0.571 4.690 4.120 -0.001 0.000 0.294 775 V C -0.448 175.703 176.094 0.095 0.000 1.022 775 V CA -0.751 61.635 62.300 0.142 0.000 0.850 775 V CB 1.525 33.488 31.823 0.234 0.000 0.992 775 V HN 0.764 nan 8.190 nan 0.000 0.426 776 K N 3.778 124.239 120.400 0.101 0.000 2.482 776 K HA 0.460 4.780 4.320 -0.001 0.000 0.251 776 K C -0.680 175.980 176.600 0.100 0.000 0.936 776 K CA -0.597 55.619 56.287 -0.119 0.000 0.791 776 K CB 1.874 34.298 32.500 -0.128 0.000 1.213 776 K HN 0.771 nan 8.250 nan 0.000 0.428 777 W N 2.155 123.460 121.300 0.009 0.000 2.304 777 W HA 0.504 5.163 4.660 -0.001 0.000 0.326 777 W C 0.072 176.592 176.519 0.001 0.000 0.920 777 W CA -0.323 57.025 57.345 0.006 0.000 1.518 777 W CB 0.697 30.164 29.460 0.013 0.000 1.112 777 W HN 0.656 nan 8.180 nan 0.000 0.528 778 G N 1.236 109.878 108.800 -0.264 0.000 2.441 778 G HA2 0.288 4.248 3.960 -0.001 0.000 0.294 778 G HA3 0.288 4.248 3.960 -0.001 0.000 0.294 778 G C -0.118 174.662 174.900 -0.199 0.000 1.393 778 G CA -0.520 44.486 45.100 -0.156 0.000 0.796 778 G HN 0.140 nan 8.290 nan 0.000 0.494 779 R N -0.788 119.641 120.500 -0.118 0.000 2.312 779 R HA 0.268 4.608 4.340 -0.001 0.000 0.205 779 R C -0.518 175.722 176.300 -0.100 0.000 0.904 779 R CA 0.038 56.076 56.100 -0.104 0.000 1.052 779 R CB 0.259 30.521 30.300 -0.062 0.000 1.014 779 R HN 0.380 nan 8.270 nan 0.000 0.503 780 D N 1.499 121.838 120.400 -0.101 0.000 2.437 780 D HA 0.185 4.824 4.640 -0.001 0.000 0.259 780 D C -0.322 175.922 176.300 -0.093 0.000 1.118 780 D CA -0.592 53.365 54.000 -0.073 0.000 1.017 780 D CB 0.965 41.742 40.800 -0.038 0.000 1.120 780 D HN -0.127 nan 8.370 nan 0.000 0.541 781 K N 1.106 121.472 120.400 -0.058 0.000 2.489 781 K HA -0.047 4.273 4.320 -0.001 0.000 0.278 781 K C 0.373 176.950 176.600 -0.038 0.000 1.000 781 K CA 0.304 56.561 56.287 -0.050 0.000 1.012 781 K CB 0.085 32.570 32.500 -0.024 0.000 0.903 781 K HN 0.467 nan 8.250 nan 0.000 0.485 782 N N 1.260 119.935 118.700 -0.042 0.000 2.850 782 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 782 N C -0.427 175.093 175.510 0.017 0.000 1.060 782 N CA 1.198 54.260 53.050 0.021 0.000 0.825 782 N CB -0.798 37.734 38.487 0.075 0.000 1.132 782 N HN 0.644 nan 8.380 nan 0.000 0.564 783 Q N -0.914 118.728 119.800 -0.263 0.000 2.172 783 Q HA 0.281 4.620 4.340 -0.001 0.000 0.217 783 Q C -0.297 174.711 176.000 -1.654 0.000 0.832 783 Q CA 0.376 55.697 55.803 -0.803 0.000 1.010 783 Q CB 0.824 29.262 28.738 -0.500 0.000 1.133 783 Q HN 0.485 nan 8.270 nan 0.000 0.489 784 S N -0.650 114.409 115.700 -1.068 0.000 2.625 784 S HA 0.765 5.234 4.470 -0.001 0.000 0.271 784 S C -0.638 173.752 174.600 -0.351 0.000 1.161 784 S CA -0.852 56.799 58.200 -0.916 0.000 0.820 784 S CB 1.820 64.734 63.200 -0.477 0.000 1.137 784 S HN 0.314 nan 8.310 nan 0.000 0.470 785 c N -0.205 118.330 118.600 -0.107 0.000 3.241 785 c HA 0.949 5.519 4.570 -0.001 0.000 0.312 785 c C -0.571 173.545 174.090 0.043 0.000 1.350 785 c CA -0.592 55.771 56.329 0.057 0.000 1.415 785 c CB 0.910 43.550 42.510 0.216 0.000 1.770 785 c HN 0.916 nan 8.230 nan 0.000 0.466 786 S N 0.954 116.676 115.700 0.037 0.000 2.513 786 S HA 0.883 5.352 4.470 -0.001 0.000 0.299 786 S C -0.567 174.050 174.600 0.029 0.000 1.087 786 S CA -0.327 57.887 58.200 0.023 0.000 1.012 786 S CB 1.787 64.990 63.200 0.005 0.000 1.044 786 S HN 0.926 nan 8.310 nan 0.000 0.485 787 S N 2.194 117.909 115.700 0.025 0.000 2.549 787 S HA 0.505 4.974 4.470 -0.001 0.000 0.280 787 S C -0.986 173.620 174.600 0.010 0.000 1.109 787 S CA -0.976 57.236 58.200 0.020 0.000 0.905 787 S CB 1.099 64.316 63.200 0.029 0.000 1.081 787 S HN 0.654 nan 8.310 nan 0.000 0.477 788 N N 1.145 119.847 118.700 0.004 0.000 2.498 788 N HA 0.458 5.197 4.740 -0.001 0.000 0.287 788 N C -1.062 174.445 175.510 -0.004 0.000 1.097 788 N CA -0.317 52.732 53.050 -0.002 0.000 0.973 788 N CB 1.453 39.936 38.487 -0.006 0.000 1.153 788 N HN 0.291 nan 8.380 nan 0.000 0.472 789 V N 2.126 122.034 119.914 -0.010 0.000 2.349 789 V HA 0.291 4.411 4.120 -0.001 0.000 0.284 789 V C -0.228 175.848 176.094 -0.029 0.000 1.014 789 V CA -0.746 61.545 62.300 -0.015 0.000 0.826 789 V CB 1.458 33.273 31.823 -0.013 0.000 1.009 789 V HN 0.292 nan 8.190 nan 0.000 0.431 790 V N 6.579 126.469 119.914 -0.040 0.000 2.357 790 V HA 0.474 4.593 4.120 -0.001 0.000 0.284 790 V C -0.018 176.017 176.094 -0.098 0.000 1.018 790 V CA -0.432 61.834 62.300 -0.057 0.000 0.841 790 V CB 1.656 33.450 31.823 -0.048 0.000 0.991 790 V HN 0.636 nan 8.190 nan 0.000 0.437 791 L N 6.517 127.670 121.223 -0.116 0.000 2.357 791 L HA 0.499 4.838 4.340 -0.001 0.000 0.273 791 L C -2.117 174.613 176.870 -0.233 0.000 1.080 791 L CA -1.791 52.922 54.840 -0.212 0.000 0.803 791 L CB 1.383 43.358 42.059 -0.139 0.000 1.174 791 L HN 0.388 nan 8.230 nan 0.000 0.443 792 P HA -0.034 nan 4.420 nan 0.000 0.269 792 P C 0.225 177.461 177.300 -0.107 0.000 1.217 792 P CA -0.223 62.724 63.100 -0.255 0.000 0.783 792 P CB 0.423 31.905 31.700 -0.363 0.000 0.898 793 E N 1.168 121.346 120.200 -0.036 0.000 2.204 793 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 793 E C 0.421 177.044 176.600 0.038 0.000 0.989 793 E CA 0.532 56.932 56.400 0.000 0.000 0.824 793 E CB -0.253 29.449 29.700 0.003 0.000 0.756 793 E HN 0.304 nan 8.360 nan 0.000 0.477 794 K N 2.564 123.010 120.400 0.076 0.000 2.491 794 K HA -0.025 4.294 4.320 -0.001 0.000 0.279 794 K C -0.178 176.479 176.600 0.095 0.000 1.026 794 K CA 0.576 56.920 56.287 0.096 0.000 1.070 794 K CB 0.440 33.021 32.500 0.135 0.000 0.887 794 K HN 0.195 nan 8.250 nan 0.000 0.481 795 T N 0.734 115.325 114.554 0.061 0.000 2.936 795 T HA 0.170 4.519 4.350 -0.001 0.000 0.282 795 T C -0.036 174.689 174.700 0.042 0.000 1.003 795 T CA -0.626 61.504 62.100 0.050 0.000 1.005 795 T CB 1.123 70.011 68.868 0.033 0.000 1.097 795 T HN 0.734 nan 8.240 nan 0.000 0.532 796 D N -0.240 120.180 120.400 0.033 0.000 2.718 796 D HA -0.159 4.481 4.640 -0.001 0.000 0.242 796 D C -0.274 176.037 176.300 0.019 0.000 1.123 796 D CA 0.928 54.941 54.000 0.023 0.000 0.690 796 D CB -1.763 39.049 40.800 0.019 0.000 1.059 796 D HN 0.850 nan 8.370 nan 0.000 0.429 797 I N -3.175 117.406 120.570 0.018 0.000 2.740 797 I HA 0.602 4.772 4.170 -0.001 0.000 0.303 797 I C 1.247 177.359 176.117 -0.009 0.000 1.044 797 I CA -0.326 60.972 61.300 -0.003 0.000 1.064 797 I CB 2.094 40.080 38.000 -0.023 0.000 1.249 797 I HN -0.093 nan 8.210 nan 0.000 0.433 798 S N 1.947 117.639 115.700 -0.014 0.000 2.517 798 S HA 0.329 4.798 4.470 -0.001 0.000 0.214 798 S C 0.928 175.525 174.600 -0.005 0.000 0.991 798 S CA 0.090 58.288 58.200 -0.004 0.000 0.906 798 S CB -0.247 62.954 63.200 0.002 0.000 0.789 798 S HN 0.978 nan 8.310 nan 0.000 0.513 799 G N 0.960 109.736 108.800 -0.040 0.000 2.494 799 G HA2 0.659 4.619 3.960 -0.001 0.000 0.270 799 G HA3 0.659 4.619 3.960 -0.001 0.000 0.270 799 G C -0.554 174.318 174.900 -0.048 0.000 1.423 799 G CA -0.457 44.618 45.100 -0.042 0.000 1.055 799 G HN 0.843 nan 8.290 nan 0.000 0.536 800 A N -1.562 121.244 122.820 -0.022 0.000 2.427 800 A HA 0.638 4.957 4.320 -0.001 0.000 0.298 800 A C -1.359 176.262 177.584 0.061 0.000 1.036 800 A CA -0.640 51.447 52.037 0.084 0.000 0.701 800 A CB 0.870 20.079 19.000 0.347 0.000 1.250 800 A HN 0.481 nan 8.150 nan 0.000 0.412 801 Y N 0.538 120.949 120.300 0.185 0.000 2.379 801 Y HA 0.470 5.019 4.550 -0.002 0.000 0.337 801 Y C 1.045 177.102 175.900 0.261 0.000 1.238 801 Y CA 0.557 58.758 58.100 0.168 0.000 1.405 801 Y CB 0.724 39.244 38.460 0.100 0.000 1.310 801 Y HN 0.694 nan 8.280 nan 0.000 0.569 802 R N 3.034 123.753 120.500 0.366 0.000 2.287 802 R HA 0.481 4.821 4.340 -0.001 0.000 0.316 802 R C -1.929 174.503 176.300 0.221 0.000 1.050 802 R CA -0.020 56.243 56.100 0.273 0.000 0.983 802 R CB -0.392 29.982 30.300 0.123 0.000 1.140 802 R HN 0.683 nan 8.270 nan 0.000 0.528 803 L N 1.836 123.192 121.223 0.221 0.000 2.319 803 L HA 0.672 5.012 4.340 -0.001 0.000 0.267 803 L C -0.229 176.730 176.870 0.147 0.000 1.011 803 L CA -1.125 53.803 54.840 0.146 0.000 0.818 803 L CB 2.249 44.367 42.059 0.098 0.000 1.316 803 L HN 0.681 nan 8.230 nan 0.000 0.432 804 S N -0.580 115.181 115.700 0.102 0.000 2.542 804 S HA 0.806 5.276 4.470 -0.001 0.000 0.293 804 S C -0.682 173.936 174.600 0.030 0.000 1.089 804 S CA -0.657 57.594 58.200 0.084 0.000 0.961 804 S CB 2.422 65.671 63.200 0.082 0.000 1.062 804 S HN 0.664 nan 8.310 nan 0.000 0.483 805 T N 0.655 115.210 114.554 0.002 0.000 2.821 805 T HA 0.594 4.943 4.350 -0.001 0.000 0.306 805 T C -1.041 173.642 174.700 -0.028 0.000 1.313 805 T CA -0.404 61.691 62.100 -0.008 0.000 1.012 805 T CB 1.664 70.535 68.868 0.006 0.000 1.298 805 T HN 0.753 nan 8.240 nan 0.000 0.502 806 T N 1.636 116.180 114.554 -0.017 0.000 2.889 806 T HA 0.384 4.734 4.350 -0.001 0.000 0.291 806 T C -0.249 174.456 174.700 0.008 0.000 0.995 806 T CA -0.263 61.829 62.100 -0.014 0.000 1.092 806 T CB 0.436 69.300 68.868 -0.006 0.000 0.954 806 T HN 0.669 nan 8.240 nan 0.000 0.506 807 c N 5.450 124.063 118.600 0.021 0.000 2.239 807 c HA 0.514 5.083 4.570 -0.001 0.000 0.323 807 c C 0.283 174.413 174.090 0.067 0.000 1.205 807 c CA -1.002 55.362 56.329 0.057 0.000 1.584 807 c CB -1.923 40.644 42.510 0.094 0.000 2.201 807 c HN 0.797 nan 8.230 nan 0.000 0.475 808 I N 6.978 127.578 120.570 0.051 0.000 2.396 808 I HA 0.151 4.320 4.170 -0.001 0.000 0.289 808 I C 0.267 176.418 176.117 0.057 0.000 1.056 808 I CA 0.046 61.372 61.300 0.044 0.000 1.365 808 I CB 0.671 38.686 38.000 0.024 0.000 1.407 808 I HN 0.490 nan 8.210 nan 0.000 0.509 809 L N 7.444 128.711 121.223 0.072 0.000 2.490 809 L HA 0.021 4.360 4.340 -0.001 0.000 0.274 809 L C 0.533 177.420 176.870 0.028 0.000 1.201 809 L CA 0.153 55.041 54.840 0.081 0.000 0.869 809 L CB -0.108 42.014 42.059 0.104 0.000 1.123 809 L HN 0.568 nan 8.230 nan 0.000 0.484 810 N N 3.292 121.986 118.700 -0.009 0.000 2.521 810 N HA 0.156 4.895 4.740 -0.001 0.000 0.236 810 N C -0.645 174.845 175.510 -0.034 0.000 1.067 810 N CA -0.115 52.914 53.050 -0.034 0.000 0.939 810 N CB 0.593 39.038 38.487 -0.070 0.000 1.201 810 N HN 0.535 nan 8.380 nan 0.000 0.511 811 N N 0.000 118.692 118.700 -0.013 0.000 1.763 811 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 811 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 811 N CB 0.000 38.494 38.487 0.012 0.000 1.341 811 N HN 0.000 nan 8.380 nan 0.000 0.667