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 1wsp_1_B DATA FIRST_RESID 749 DATA SEQUENCE PCDSIVVAYY FCGEPIPYRT LVRGRAVTLG QFKELLTKKG SYRYYFKKVS DATA SEQUENCE DEFDCGVVFE EVREDEAILP VFEEKIIGKV EKVD 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 749 P HA 0.000 nan 4.420 nan 0.000 0.216 749 P C 0.000 177.304 177.300 0.007 0.000 1.155 749 P CA 0.000 63.103 63.100 0.005 0.000 0.800 749 P CB 0.000 31.703 31.700 0.004 0.000 0.726 750 C N 2.527 121.831 119.300 0.007 0.000 2.394 750 C HA 0.525 4.984 4.460 -0.001 0.000 0.362 750 C C 0.597 175.593 174.990 0.010 0.000 1.268 750 C CA 0.223 59.247 59.018 0.009 0.000 1.828 750 C CB -0.431 27.314 27.740 0.010 0.000 2.442 750 C HN 0.681 nan 8.230 nan 0.000 0.549 751 D N 2.531 122.938 120.400 0.012 0.000 2.530 751 D HA 0.184 4.823 4.640 -0.001 0.000 0.253 751 D C -0.153 176.156 176.300 0.015 0.000 1.338 751 D CA 0.167 54.174 54.000 0.011 0.000 0.806 751 D CB -0.358 40.447 40.800 0.009 0.000 1.160 751 D HN 0.656 nan 8.370 nan 0.000 0.514 752 S N -1.019 114.693 115.700 0.020 0.000 2.578 752 S HA 0.619 5.088 4.470 -0.001 0.000 0.272 752 S C -1.555 173.065 174.600 0.034 0.000 1.145 752 S CA -0.982 57.234 58.200 0.026 0.000 0.835 752 S CB 1.422 64.637 63.200 0.025 0.000 1.104 752 S HN 0.025 nan 8.310 nan 0.000 0.458 753 I N 1.240 121.837 120.570 0.045 0.000 2.569 753 I HA 0.589 4.759 4.170 -0.001 0.000 0.296 753 I C -0.830 175.335 176.117 0.080 0.000 1.028 753 I CA -0.860 60.475 61.300 0.060 0.000 1.082 753 I CB 2.096 40.132 38.000 0.060 0.000 1.264 753 I HN 0.698 nan 8.210 nan 0.000 0.429 754 V N 7.227 127.196 119.914 0.091 0.000 2.488 754 V HA 0.284 4.404 4.120 -0.001 0.000 0.277 754 V C -0.301 175.890 176.094 0.162 0.000 1.046 754 V CA -0.329 62.038 62.300 0.112 0.000 0.986 754 V CB 1.161 33.046 31.823 0.103 0.000 0.989 754 V HN 0.415 nan 8.190 nan 0.000 0.475 755 V N 5.239 125.269 119.914 0.192 0.000 2.376 755 V HA 0.738 4.858 4.120 -0.001 0.000 0.287 755 V C 0.222 176.503 176.094 0.312 0.000 1.015 755 V CA -0.378 62.102 62.300 0.300 0.000 0.834 755 V CB 1.524 33.556 31.823 0.348 0.000 1.001 755 V HN 0.965 nan 8.190 nan 0.000 0.428 756 A N 5.771 128.789 122.820 0.330 0.000 2.342 756 A HA 0.947 5.266 4.320 -0.001 0.000 0.323 756 A C -1.140 176.671 177.584 0.379 0.000 1.125 756 A CA -0.518 51.653 52.037 0.224 0.000 0.785 756 A CB 1.137 20.212 19.000 0.126 0.000 1.221 756 A HN 1.038 nan 8.150 nan 0.000 0.463 757 Y N -0.519 119.948 120.300 0.279 0.000 2.477 757 Y HA 0.715 5.264 4.550 -0.001 0.000 0.347 757 Y C -1.283 174.746 175.900 0.215 0.000 0.981 757 Y CA -1.621 56.674 58.100 0.326 0.000 1.033 757 Y CB 0.747 39.512 38.460 0.509 0.000 1.245 757 Y HN 0.536 nan 8.280 nan 0.000 0.455 758 Y N 3.204 123.685 120.300 0.301 0.000 2.335 758 Y HA 0.302 4.852 4.550 -0.001 0.000 0.331 758 Y C -0.655 175.470 175.900 0.376 0.000 1.094 758 Y CA -0.262 57.992 58.100 0.257 0.000 1.253 758 Y CB 0.736 39.272 38.460 0.127 0.000 1.203 758 Y HN 0.713 nan 8.280 nan 0.000 0.508 759 F N 2.830 122.966 119.950 0.311 0.000 2.402 759 F HA 0.341 4.867 4.527 -0.001 0.000 0.355 759 F C 0.037 175.958 175.800 0.202 0.000 1.123 759 F CA -1.214 56.938 58.000 0.253 0.000 1.021 759 F CB 0.451 39.502 39.000 0.086 0.000 1.160 759 F HN 0.673 nan 8.300 nan 0.000 0.451 760 C N 5.510 124.656 119.300 -0.256 0.000 3.267 760 C HA -0.107 4.353 4.460 -0.001 0.000 0.260 760 C C 1.700 176.691 174.990 0.003 0.000 1.396 760 C CA 0.969 59.877 59.018 -0.183 0.000 2.176 760 C CB -2.541 25.017 27.740 -0.303 0.000 1.417 760 C HN 1.539 nan 8.230 nan 0.000 0.517 761 G N -0.584 108.254 108.800 0.064 0.000 2.435 761 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.245 761 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.245 761 G C -0.009 174.980 174.900 0.150 0.000 1.073 761 G CA 0.448 45.595 45.100 0.078 0.000 0.638 761 G HN 0.872 nan 8.290 nan 0.000 0.521 762 E N 2.367 122.678 120.200 0.184 0.000 3.197 762 E HA 0.027 4.376 4.350 -0.001 0.000 0.251 762 E C -0.726 176.026 176.600 0.254 0.000 0.912 762 E CA -0.086 56.444 56.400 0.217 0.000 0.960 762 E CB 0.796 30.682 29.700 0.311 0.000 0.897 762 E HN 0.421 nan 8.360 nan 0.000 0.550 763 P HA -0.198 nan 4.420 nan 0.000 0.208 763 P C 0.564 178.001 177.300 0.230 0.000 1.195 763 P CA 1.065 64.327 63.100 0.269 0.000 0.927 763 P CB -0.049 31.747 31.700 0.161 0.000 0.778 764 I N 3.253 123.858 120.570 0.058 0.000 3.022 764 I HA -0.050 4.120 4.170 -0.001 0.000 0.290 764 I C -1.616 174.339 176.117 -0.271 0.000 1.212 764 I CA -0.898 60.337 61.300 -0.108 0.000 1.377 764 I CB -0.858 37.053 38.000 -0.148 0.000 1.417 764 I HN 0.126 nan 8.210 nan 0.000 0.540 765 P HA 0.063 nan 4.420 nan 0.000 0.274 765 P C -1.227 175.849 177.300 -0.373 0.000 1.237 765 P CA -0.110 62.583 63.100 -0.679 0.000 0.793 765 P CB 0.458 31.413 31.700 -1.243 0.000 0.977 766 Y N 0.571 120.526 120.300 -0.575 0.000 2.320 766 Y HA 0.402 4.952 4.550 -0.001 0.000 0.334 766 Y C 1.249 176.900 175.900 -0.415 0.000 1.055 766 Y CA -0.196 57.597 58.100 -0.512 0.000 1.143 766 Y CB 0.976 39.023 38.460 -0.689 0.000 1.193 766 Y HN 0.126 nan 8.280 nan 0.000 0.477 767 R N 1.674 122.109 120.500 -0.108 0.000 2.445 767 R HA 0.637 4.977 4.340 -0.001 0.000 0.308 767 R C -0.824 175.481 176.300 0.009 0.000 0.961 767 R CA -0.268 55.809 56.100 -0.037 0.000 0.862 767 R CB 1.938 32.214 30.300 -0.040 0.000 1.144 767 R HN 0.792 nan 8.270 nan 0.000 0.447 768 T N 2.396 116.985 114.554 0.058 0.000 2.853 768 T HA 0.507 4.856 4.350 -0.001 0.000 0.311 768 T C -1.550 173.196 174.700 0.077 0.000 1.307 768 T CA -0.545 61.591 62.100 0.061 0.000 1.019 768 T CB 1.153 70.063 68.868 0.070 0.000 1.264 768 T HN 0.210 nan 8.240 nan 0.000 0.497 769 L N 2.817 124.074 121.223 0.057 0.000 2.317 769 L HA 0.736 5.075 4.340 -0.001 0.000 0.281 769 L C -0.510 176.392 176.870 0.053 0.000 1.024 769 L CA -0.438 54.436 54.840 0.057 0.000 0.810 769 L CB 1.858 43.941 42.059 0.040 0.000 1.240 769 L HN 0.436 nan 8.230 nan 0.000 0.427 770 V N 4.083 124.032 119.914 0.059 0.000 2.448 770 V HA 0.519 4.638 4.120 -0.001 0.000 0.295 770 V C 0.048 176.163 176.094 0.036 0.000 1.025 770 V CA -1.023 61.306 62.300 0.049 0.000 0.859 770 V CB 1.669 33.531 31.823 0.065 0.000 0.988 770 V HN 0.539 nan 8.190 nan 0.000 0.431 771 R N 2.998 123.512 120.500 0.025 0.000 2.442 771 R HA 0.646 4.986 4.340 -0.001 0.000 0.291 771 R C 0.610 176.920 176.300 0.016 0.000 1.069 771 R CA 0.866 56.977 56.100 0.018 0.000 1.022 771 R CB 0.570 30.877 30.300 0.012 0.000 0.976 771 R HN 1.171 nan 8.270 nan 0.000 0.443 772 G N 1.519 110.328 108.800 0.015 0.000 2.331 772 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.402 772 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.402 772 G C -0.010 174.897 174.900 0.013 0.000 1.275 772 G CA -0.255 44.851 45.100 0.011 0.000 1.003 772 G HN 0.472 nan 8.290 nan 0.000 0.500 773 R N -0.084 120.421 120.500 0.009 0.000 2.142 773 R HA 0.608 4.947 4.340 -0.001 0.000 0.204 773 R C 0.959 177.263 176.300 0.008 0.000 1.059 773 R CA 1.721 57.826 56.100 0.008 0.000 1.055 773 R CB 0.049 30.351 30.300 0.004 0.000 0.976 773 R HN 1.530 nan 8.270 nan 0.000 0.483 774 A N 0.901 123.722 122.820 0.001 0.000 2.413 774 A HA 0.649 4.969 4.320 -0.001 0.000 0.307 774 A C -1.189 176.388 177.584 -0.010 0.000 1.087 774 A CA -0.577 51.456 52.037 -0.007 0.000 0.750 774 A CB 2.169 21.159 19.000 -0.016 0.000 1.296 774 A HN -0.015 nan 8.150 nan 0.000 0.423 775 V N 1.210 121.110 119.914 -0.024 0.000 2.604 775 V HA 0.668 4.788 4.120 -0.001 0.000 0.305 775 V C 0.519 176.571 176.094 -0.070 0.000 1.043 775 V CA -0.193 62.093 62.300 -0.023 0.000 0.888 775 V CB 1.856 33.688 31.823 0.015 0.000 0.995 775 V HN 1.150 nan 8.190 nan 0.000 0.429 776 T N 1.143 115.666 114.554 -0.053 0.000 2.927 776 T HA 0.464 4.813 4.350 -0.001 0.000 0.281 776 T C 0.912 175.563 174.700 -0.081 0.000 0.998 776 T CA -0.488 61.564 62.100 -0.080 0.000 1.019 776 T CB 1.486 70.323 68.868 -0.052 0.000 1.061 776 T HN 0.382 nan 8.240 nan 0.000 0.518 777 L N 2.143 123.292 121.223 -0.125 0.000 2.043 777 L HA 0.127 4.467 4.340 -0.001 0.000 0.212 777 L C 2.531 179.375 176.870 -0.044 0.000 1.075 777 L CA 2.572 57.341 54.840 -0.118 0.000 0.752 777 L CB -1.244 40.732 42.059 -0.138 0.000 0.891 777 L HN 0.985 nan 8.230 nan 0.000 0.432 778 G N -1.762 107.007 108.800 -0.052 0.000 2.443 778 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.219 778 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.219 778 G C 1.517 176.396 174.900 -0.035 0.000 1.131 778 G CA 0.729 45.801 45.100 -0.047 0.000 0.775 778 G HN 0.537 nan 8.290 nan 0.000 0.547 779 Q N -0.828 118.966 119.800 -0.010 0.000 2.083 779 Q HA -0.015 4.324 4.340 -0.001 0.000 0.198 779 Q C 2.118 178.119 176.000 0.001 0.000 0.969 779 Q CA 0.809 56.609 55.803 -0.006 0.000 0.838 779 Q CB -0.260 28.483 28.738 0.010 0.000 0.900 779 Q HN 0.461 nan 8.270 nan 0.000 0.436 780 F N 1.341 121.231 119.950 -0.101 0.000 2.161 780 F HA -0.169 4.357 4.527 -0.002 0.000 0.300 780 F C 1.659 177.363 175.800 -0.159 0.000 1.089 780 F CA 1.358 59.305 58.000 -0.089 0.000 1.282 780 F CB 0.144 39.108 39.000 -0.061 0.000 1.010 780 F HN -0.059 nan 8.300 nan 0.000 0.485 781 K N 0.319 120.631 120.400 -0.146 0.000 2.288 781 K HA -0.117 4.203 4.320 -0.001 0.000 0.201 781 K C 1.572 178.021 176.600 -0.251 0.000 1.048 781 K CA 1.304 57.438 56.287 -0.255 0.000 0.956 781 K CB -0.252 32.141 32.500 -0.179 0.000 0.746 781 K HN 0.509 nan 8.250 nan 0.000 0.461 782 E N 0.712 120.794 120.200 -0.196 0.000 2.435 782 E HA -0.032 4.317 4.350 -0.001 0.000 0.195 782 E C 1.692 178.182 176.600 -0.183 0.000 1.029 782 E CA 0.320 56.629 56.400 -0.152 0.000 0.865 782 E CB 0.034 29.677 29.700 -0.094 0.000 0.833 782 E HN 0.245 nan 8.360 nan 0.000 0.510 783 L N 0.748 121.805 121.223 -0.277 0.000 2.341 783 L HA 0.060 4.400 4.340 -0.001 0.000 0.214 783 L C 0.924 177.618 176.870 -0.293 0.000 1.115 783 L CA 0.115 54.804 54.840 -0.250 0.000 0.820 783 L CB -0.129 41.777 42.059 -0.255 0.000 0.944 783 L HN 0.064 nan 8.230 nan 0.000 0.452 784 L N 0.074 121.050 121.223 -0.412 0.000 2.397 784 L HA 0.071 4.411 4.340 -0.001 0.000 0.271 784 L C 1.538 178.252 176.870 -0.261 0.000 1.148 784 L CA -0.008 54.590 54.840 -0.403 0.000 0.825 784 L CB 1.098 42.896 42.059 -0.435 0.000 1.117 784 L HN 0.126 nan 8.230 nan 0.000 0.456 785 T N -1.855 112.540 114.554 -0.264 0.000 3.015 785 T HA 0.139 4.488 4.350 -0.001 0.000 0.250 785 T C 0.660 175.294 174.700 -0.110 0.000 1.057 785 T CA -0.101 61.897 62.100 -0.171 0.000 1.066 785 T CB 0.255 69.022 68.868 -0.168 0.000 0.959 785 T HN 0.369 nan 8.240 nan 0.000 0.488 786 K N 1.954 122.292 120.400 -0.104 0.000 2.185 786 K HA 0.446 4.766 4.320 -0.001 0.000 0.269 786 K C -0.355 176.287 176.600 0.070 0.000 0.987 786 K CA -0.603 55.703 56.287 0.032 0.000 0.865 786 K CB 2.038 34.642 32.500 0.174 0.000 1.090 786 K HN 0.187 nan 8.250 nan 0.000 0.450 787 K N 0.818 121.280 120.400 0.103 0.000 2.219 787 K HA 0.399 4.718 4.320 -0.001 0.000 0.258 787 K C 0.437 177.192 176.600 0.258 0.000 1.008 787 K CA 0.096 56.461 56.287 0.130 0.000 0.928 787 K CB 0.910 33.460 32.500 0.084 0.000 0.983 787 K HN 0.901 nan 8.250 nan 0.000 0.484 788 G N -0.058 108.897 108.800 0.258 0.000 2.334 788 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.315 788 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.315 788 G C -1.406 173.666 174.900 0.287 0.000 1.284 788 G CA -0.827 44.423 45.100 0.249 0.000 0.985 788 G HN 0.426 nan 8.290 nan 0.000 0.504 789 S N -0.378 115.365 115.700 0.071 0.000 2.457 789 S HA 0.807 5.277 4.470 -0.001 0.000 0.289 789 S C -1.078 173.410 174.600 -0.187 0.000 1.163 789 S CA -0.388 57.825 58.200 0.022 0.000 1.078 789 S CB 0.203 63.370 63.200 -0.055 0.000 0.987 789 S HN 0.596 nan 8.310 nan 0.000 0.482 790 Y N 2.123 122.308 120.300 -0.192 0.000 2.581 790 Y HA 0.551 5.100 4.550 -0.001 0.000 0.345 790 Y C 0.418 175.898 175.900 -0.700 0.000 1.036 790 Y CA -1.069 56.769 58.100 -0.436 0.000 1.042 790 Y CB 1.515 39.659 38.460 -0.526 0.000 1.289 790 Y HN 0.489 nan 8.280 nan 0.000 0.471 791 R N 0.845 120.997 120.500 -0.580 0.000 2.668 791 R HA 0.601 4.940 4.340 -0.001 0.000 0.279 791 R C -1.830 173.863 176.300 -1.013 0.000 0.976 791 R CA -1.094 54.567 56.100 -0.732 0.000 0.978 791 R CB 1.661 31.668 30.300 -0.488 0.000 1.133 791 R HN 0.629 nan 8.270 nan 0.000 0.484 792 Y N 0.893 120.875 120.300 -0.531 0.000 2.361 792 Y HA 0.403 4.953 4.550 -0.000 0.000 0.337 792 Y C -0.819 174.672 175.900 -0.681 0.000 0.965 792 Y CA -0.917 56.900 58.100 -0.471 0.000 1.091 792 Y CB 1.382 39.766 38.460 -0.127 0.000 1.182 792 Y HN 0.422 nan 8.280 nan 0.000 0.450 793 Y N 1.965 122.094 120.300 -0.285 0.000 2.536 793 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 793 Y C -1.173 174.424 175.900 -0.505 0.000 1.000 793 Y CA -1.690 56.301 58.100 -0.181 0.000 1.051 793 Y CB 1.897 40.280 38.460 -0.128 0.000 1.259 793 Y HN 0.408 nan 8.280 nan 0.000 0.468 794 F N 0.808 120.976 119.950 0.363 0.000 2.557 794 F HA 0.398 4.925 4.527 -0.000 0.000 0.316 794 F C -0.065 175.891 175.800 0.260 0.000 1.141 794 F CA -1.303 56.867 58.000 0.283 0.000 0.922 794 F CB 1.871 40.923 39.000 0.087 0.000 1.194 794 F HN 0.263 nan 8.300 nan 0.000 0.443 795 K N 3.034 123.599 120.400 0.274 0.000 2.469 795 K HA 0.236 4.556 4.320 -0.001 0.000 0.274 795 K C -0.429 176.213 176.600 0.070 0.000 0.983 795 K CA 0.264 56.441 56.287 -0.183 0.000 0.974 795 K CB 0.642 32.790 32.500 -0.587 0.000 0.913 795 K HN 0.747 nan 8.250 nan 0.000 0.493 796 K N 1.675 122.122 120.400 0.078 0.000 2.619 796 K HA 0.009 4.328 4.320 -0.001 0.000 0.279 796 K C -0.937 175.753 176.600 0.150 0.000 1.071 796 K CA -0.617 55.794 56.287 0.206 0.000 1.039 796 K CB 0.549 33.142 32.500 0.155 0.000 1.392 796 K HN 0.386 nan 8.250 nan 0.000 0.427 797 V N 1.473 121.497 119.914 0.184 0.000 2.720 797 V HA 0.267 4.386 4.120 -0.001 0.000 0.307 797 V C 0.154 176.284 176.094 0.059 0.000 1.071 797 V CA 0.531 62.902 62.300 0.119 0.000 1.199 797 V CB 1.177 33.049 31.823 0.082 0.000 0.900 797 V HN 0.729 nan 8.190 nan 0.000 0.494 798 S N 1.722 117.443 115.700 0.036 0.000 2.681 798 S HA 0.481 4.950 4.470 -0.001 0.000 0.299 798 S C 0.149 174.745 174.600 -0.006 0.000 1.113 798 S CA -0.348 57.858 58.200 0.009 0.000 1.013 798 S CB 1.655 64.853 63.200 -0.003 0.000 1.076 798 S HN 0.911 nan 8.310 nan 0.000 0.534 799 D N 0.727 121.107 120.400 -0.032 0.000 2.395 799 D HA 0.164 4.803 4.640 -0.001 0.000 0.226 799 D C 0.828 177.061 176.300 -0.113 0.000 1.146 799 D CA -0.089 53.880 54.000 -0.051 0.000 0.830 799 D CB 0.312 41.084 40.800 -0.045 0.000 0.958 799 D HN 0.679 nan 8.370 nan 0.000 0.501 800 E N -0.199 119.911 120.200 -0.150 0.000 4.034 800 E HA 0.211 4.560 4.350 -0.001 0.000 0.297 800 E C -0.036 176.481 176.600 -0.139 0.000 1.372 800 E CA -0.628 55.568 56.400 -0.339 0.000 1.555 800 E CB 0.267 29.727 29.700 -0.401 0.000 1.488 800 E HN 0.010 nan 8.360 nan 0.000 0.782 801 F N 0.266 120.215 119.950 -0.002 0.000 2.906 801 F HA 0.258 4.785 4.527 -0.001 0.000 0.191 801 F C 0.527 176.324 175.800 -0.005 0.000 1.351 801 F CA -1.206 56.793 58.000 -0.002 0.000 0.928 801 F CB -1.626 37.372 39.000 -0.002 0.000 2.092 801 F HN 0.416 nan 8.300 nan 0.000 0.523 802 D N -0.497 120.046 120.400 0.239 0.000 2.378 802 D HA -0.081 4.558 4.640 -0.001 0.000 0.238 802 D C 0.561 176.884 176.300 0.038 0.000 1.180 802 D CA -0.076 53.961 54.000 0.061 0.000 0.895 802 D CB 0.476 41.247 40.800 -0.047 0.000 1.192 802 D HN 0.723 nan 8.370 nan 0.000 0.438 803 C N 1.213 120.524 119.300 0.019 0.000 4.029 803 C HA -0.075 4.384 4.460 -0.001 0.000 0.294 803 C C 1.077 176.073 174.990 0.010 0.000 1.516 803 C CA 0.896 59.918 59.018 0.007 0.000 2.077 803 C CB -2.265 25.466 27.740 -0.015 0.000 1.293 803 C HN 0.768 nan 8.230 nan 0.000 0.769 804 G N -0.071 108.758 108.800 0.048 0.000 2.377 804 G HA2 0.545 4.505 3.960 -0.001 0.000 0.316 804 G HA3 0.545 4.505 3.960 -0.001 0.000 0.316 804 G C -0.457 174.461 174.900 0.029 0.000 1.115 804 G CA -0.005 45.127 45.100 0.054 0.000 0.952 804 G HN 0.352 nan 8.290 nan 0.000 0.441 805 V N 1.998 121.889 119.914 -0.038 0.000 3.158 805 V HA 0.661 4.781 4.120 -0.001 0.000 0.315 805 V C 0.376 176.390 176.094 -0.133 0.000 1.148 805 V CA -0.715 61.557 62.300 -0.047 0.000 1.042 805 V CB 2.140 33.936 31.823 -0.045 0.000 1.101 805 V HN 0.786 nan 8.190 nan 0.000 0.448 806 V N -1.389 118.453 119.914 -0.121 0.000 2.966 806 V HA 0.618 4.737 4.120 -0.001 0.000 0.317 806 V C -0.806 175.124 176.094 -0.273 0.000 1.070 806 V CA -0.658 61.563 62.300 -0.133 0.000 1.008 806 V CB 1.554 33.378 31.823 0.001 0.000 1.070 806 V HN 0.566 nan 8.190 nan 0.000 0.457 807 F N 1.152 121.096 119.950 -0.010 0.000 2.303 807 F HA 0.405 4.931 4.527 -0.001 0.000 0.368 807 F C 0.936 176.823 175.800 0.145 0.000 1.105 807 F CA -0.293 57.724 58.000 0.028 0.000 1.153 807 F CB 0.791 39.731 39.000 -0.100 0.000 1.362 807 F HN 0.564 nan 8.300 nan 0.000 0.511 808 E N 3.478 123.888 120.200 0.349 0.000 2.324 808 E HA -0.026 4.323 4.350 -0.001 0.000 0.271 808 E C -0.011 176.821 176.600 0.387 0.000 1.028 808 E CA -0.017 56.567 56.400 0.306 0.000 0.890 808 E CB 0.913 30.750 29.700 0.229 0.000 1.004 808 E HN 0.576 nan 8.360 nan 0.000 0.431 809 E N 2.792 123.195 120.200 0.338 0.000 2.290 809 E HA 0.176 4.526 4.350 -0.001 0.000 0.277 809 E C -0.984 175.696 176.600 0.134 0.000 1.035 809 E CA -0.317 56.189 56.400 0.177 0.000 0.873 809 E CB 0.863 30.645 29.700 0.137 0.000 1.029 809 E HN 0.107 nan 8.360 nan 0.000 0.419 810 V N 5.286 125.285 119.914 0.143 0.000 2.628 810 V HA 0.418 4.537 4.120 -0.001 0.000 0.306 810 V C 0.786 176.959 176.094 0.132 0.000 1.045 810 V CA -0.580 61.798 62.300 0.130 0.000 0.905 810 V CB 1.835 33.732 31.823 0.124 0.000 0.997 810 V HN 0.806 nan 8.190 nan 0.000 0.436 811 R N 0.430 120.981 120.500 0.085 0.000 2.637 811 R HA 0.170 4.509 4.340 -0.001 0.000 0.262 811 R C 1.204 177.536 176.300 0.054 0.000 0.959 811 R CA 0.030 56.189 56.100 0.099 0.000 1.061 811 R CB 0.718 31.065 30.300 0.078 0.000 1.610 811 R HN 0.810 nan 8.270 nan 0.000 0.548 812 E N 1.092 121.306 120.200 0.024 0.000 1.999 812 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 812 E C 0.525 177.121 176.600 -0.007 0.000 0.995 812 E CA 2.079 58.484 56.400 0.008 0.000 0.825 812 E CB 0.139 29.838 29.700 -0.001 0.000 0.777 812 E HN 0.391 nan 8.360 nan 0.000 0.459 813 D N -2.475 117.908 120.400 -0.029 0.000 2.380 813 D HA -0.149 4.491 4.640 -0.001 0.000 0.169 813 D C 0.349 176.625 176.300 -0.041 0.000 0.875 813 D CA 0.765 54.737 54.000 -0.047 0.000 0.970 813 D CB -1.559 39.216 40.800 -0.042 0.000 1.046 813 D HN 0.240 nan 8.370 nan 0.000 0.493 814 E N 0.610 120.792 120.200 -0.031 0.000 2.463 814 E HA 0.445 4.794 4.350 -0.001 0.000 0.193 814 E C 0.738 177.315 176.600 -0.038 0.000 1.041 814 E CA 0.596 56.977 56.400 -0.030 0.000 0.879 814 E CB 0.719 30.407 29.700 -0.020 0.000 0.997 814 E HN 0.602 nan 8.360 nan 0.000 0.478 815 A N 1.117 123.908 122.820 -0.049 0.000 2.363 815 A HA 0.394 4.714 4.320 -0.001 0.000 0.270 815 A C 0.163 177.691 177.584 -0.093 0.000 1.121 815 A CA -0.379 51.623 52.037 -0.059 0.000 0.800 815 A CB 0.156 19.124 19.000 -0.053 0.000 1.052 815 A HN 0.101 nan 8.150 nan 0.000 0.493 816 I N 2.834 123.353 120.570 -0.086 0.000 2.352 816 I HA 0.112 4.281 4.170 -0.001 0.000 0.290 816 I C 0.038 176.058 176.117 -0.162 0.000 1.036 816 I CA 0.149 61.385 61.300 -0.107 0.000 1.336 816 I CB 0.781 38.741 38.000 -0.067 0.000 1.407 816 I HN 0.513 nan 8.210 nan 0.000 0.497 817 L N 8.528 129.591 121.223 -0.267 0.000 2.456 817 L HA 0.244 4.584 4.340 -0.001 0.000 0.272 817 L C -1.988 174.741 176.870 -0.235 0.000 1.189 817 L CA -1.649 52.922 54.840 -0.448 0.000 0.846 817 L CB -0.190 41.368 42.059 -0.835 0.000 1.111 817 L HN 0.334 nan 8.230 nan 0.000 0.475 818 P HA 0.116 nan 4.420 nan 0.000 0.272 818 P C -0.968 176.358 177.300 0.043 0.000 1.230 818 P CA -0.303 62.794 63.100 -0.005 0.000 0.788 818 P CB 0.741 32.486 31.700 0.075 0.000 0.949 819 V N 2.562 122.523 119.914 0.079 0.000 2.384 819 V HA 0.362 4.481 4.120 -0.001 0.000 0.287 819 V C -0.467 175.736 176.094 0.181 0.000 1.020 819 V CA -0.422 61.949 62.300 0.117 0.000 0.850 819 V CB 0.769 32.630 31.823 0.063 0.000 0.987 819 V HN 0.409 nan 8.190 nan 0.000 0.436 820 F N 4.967 124.962 119.950 0.074 0.000 2.427 820 F HA 0.417 4.944 4.527 -0.001 0.000 0.346 820 F C 1.081 176.916 175.800 0.059 0.000 1.120 820 F CA -0.631 57.406 58.000 0.061 0.000 1.033 820 F CB 0.974 40.017 39.000 0.071 0.000 1.126 820 F HN 0.879 nan 8.300 nan 0.000 0.462 821 E N 3.810 123.762 120.200 -0.413 0.000 2.103 821 E HA -0.378 3.972 4.350 -0.001 0.000 0.186 821 E C 0.121 176.696 176.600 -0.043 0.000 1.392 821 E CA 1.141 57.377 56.400 -0.273 0.000 0.691 821 E CB -1.553 27.932 29.700 -0.357 0.000 1.068 821 E HN 0.961 nan 8.360 nan 0.000 0.328 822 E N -1.846 118.351 120.200 -0.005 0.000 4.153 822 E HA -0.205 4.145 4.350 -0.001 0.000 0.376 822 E C -0.367 176.280 176.600 0.079 0.000 0.598 822 E CA 2.031 58.450 56.400 0.031 0.000 1.343 822 E CB -0.614 29.096 29.700 0.017 0.000 1.793 822 E HN 0.707 nan 8.360 nan 0.000 0.392 823 K N 0.063 120.542 120.400 0.132 0.000 2.238 823 K HA 0.656 4.975 4.320 -0.001 0.000 0.239 823 K C -0.288 176.447 176.600 0.224 0.000 0.987 823 K CA -0.868 55.523 56.287 0.173 0.000 0.857 823 K CB 1.586 34.203 32.500 0.194 0.000 1.154 823 K HN -0.086 nan 8.250 nan 0.000 0.439 824 I N 2.896 123.606 120.570 0.234 0.000 2.307 824 I HA 0.246 4.415 4.170 -0.001 0.000 0.289 824 I C -0.525 175.825 176.117 0.388 0.000 1.021 824 I CA -0.401 61.072 61.300 0.289 0.000 1.224 824 I CB 0.571 38.713 38.000 0.237 0.000 1.376 824 I HN 0.297 nan 8.210 nan 0.000 0.470 825 I N 6.352 127.170 120.570 0.413 0.000 2.330 825 I HA 0.401 4.570 4.170 -0.001 0.000 0.286 825 I C 0.672 177.026 176.117 0.395 0.000 1.025 825 I CA -0.257 61.282 61.300 0.397 0.000 1.197 825 I CB 1.242 39.418 38.000 0.294 0.000 1.358 825 I HN 0.540 nan 8.210 nan 0.000 0.467 826 G N 4.825 113.813 108.800 0.313 0.000 2.417 826 G HA2 0.558 4.518 3.960 -0.001 0.000 0.334 826 G HA3 0.558 4.518 3.960 -0.001 0.000 0.334 826 G C -1.049 173.867 174.900 0.027 0.000 1.150 826 G CA -0.610 44.354 45.100 -0.226 0.000 0.923 826 G HN 0.479 nan 8.290 nan 0.000 0.485 827 K N 0.855 121.123 120.400 -0.220 0.000 2.358 827 K HA 0.534 4.854 4.320 -0.001 0.000 0.260 827 K C -0.904 175.699 176.600 0.005 0.000 0.956 827 K CA -0.476 55.748 56.287 -0.106 0.000 0.834 827 K CB 1.827 34.027 32.500 -0.501 0.000 1.102 827 K HN 0.239 nan 8.250 nan 0.000 0.431 828 V N 4.352 124.348 119.914 0.137 0.000 2.357 828 V HA 0.338 4.458 4.120 -0.001 0.000 0.284 828 V C -0.513 175.581 176.094 -0.000 0.000 1.018 828 V CA -0.796 61.566 62.300 0.102 0.000 0.841 828 V CB 1.396 33.356 31.823 0.229 0.000 0.991 828 V HN 0.690 nan 8.190 nan 0.000 0.437 829 E N 3.048 123.234 120.200 -0.024 0.000 2.176 829 E HA 0.389 4.739 4.350 -0.001 0.000 0.267 829 E C -0.543 175.927 176.600 -0.217 0.000 0.893 829 E CA -1.153 55.194 56.400 -0.087 0.000 0.761 829 E CB 2.443 32.134 29.700 -0.014 0.000 1.133 829 E HN 0.549 nan 8.360 nan 0.000 0.409 830 K N 1.498 121.634 120.400 -0.441 0.000 2.401 830 K HA 0.119 4.439 4.320 -0.001 0.000 0.278 830 K C -0.649 175.667 176.600 -0.474 0.000 1.018 830 K CA -0.252 55.509 56.287 -0.877 0.000 0.981 830 K CB 0.551 32.588 32.500 -0.771 0.000 0.933 830 K HN 0.197 nan 8.250 nan 0.000 0.477 831 V N 5.812 125.458 119.914 -0.447 0.000 2.439 831 V HA 0.058 4.177 4.120 -0.001 0.000 0.271 831 V C 0.222 176.190 176.094 -0.209 0.000 1.040 831 V CA -0.242 61.907 62.300 -0.252 0.000 1.002 831 V CB 0.495 32.201 31.823 -0.195 0.000 1.000 831 V HN 0.825 nan 8.190 nan 0.000 0.477 832 D N 0.000 120.306 120.400 -0.156 0.000 6.856 832 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 832 D CA 0.000 53.927 54.000 -0.122 0.000 0.868 832 D CB 0.000 40.739 40.800 -0.103 0.000 0.688 832 D HN 0.000 nan 8.370 nan 0.000 0.683