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_C 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 0.000 177.302 177.300 0.004 0.000 1.155 749 P CA 0.000 63.102 63.100 0.003 0.000 0.800 749 P CB 0.000 31.701 31.700 0.002 0.000 0.726 750 C N 0.510 119.812 119.300 0.004 0.000 5.003 750 C HA 0.048 4.507 4.460 -0.001 0.000 0.292 750 C C 1.590 176.584 174.990 0.008 0.000 1.294 750 C CA 2.192 61.214 59.018 0.007 0.000 1.820 750 C CB -0.624 27.120 27.740 0.006 0.000 2.115 750 C HN 0.966 nan 8.230 nan 0.000 0.469 751 D N -1.650 118.755 120.400 0.008 0.000 1.827 751 D HA -0.098 4.541 4.640 -0.001 0.000 0.210 751 D C 0.176 176.483 176.300 0.012 0.000 1.216 751 D CA 1.477 55.482 54.000 0.009 0.000 1.334 751 D CB -1.527 39.278 40.800 0.008 0.000 1.400 751 D HN 0.538 nan 8.370 nan 0.000 0.649 752 S N -0.595 115.115 115.700 0.016 0.000 2.704 752 S HA 0.827 5.297 4.470 -0.001 0.000 0.296 752 S C -0.514 174.103 174.600 0.029 0.000 1.138 752 S CA -0.558 57.656 58.200 0.023 0.000 0.875 752 S CB 2.554 65.769 63.200 0.025 0.000 1.151 752 S HN 0.292 nan 8.310 nan 0.000 0.500 753 I N 1.156 121.750 120.570 0.041 0.000 2.647 753 I HA 0.470 4.640 4.170 -0.001 0.000 0.295 753 I C -1.265 174.897 176.117 0.074 0.000 1.078 753 I CA -0.908 60.423 61.300 0.053 0.000 1.048 753 I CB 1.737 39.768 38.000 0.051 0.000 1.239 753 I HN 0.336 nan 8.210 nan 0.000 0.421 754 V N 7.204 127.169 119.914 0.084 0.000 2.488 754 V HA 0.229 4.348 4.120 -0.001 0.000 0.277 754 V C -0.221 175.965 176.094 0.154 0.000 1.046 754 V CA -0.273 62.090 62.300 0.105 0.000 0.986 754 V CB 1.211 33.092 31.823 0.095 0.000 0.989 754 V HN 0.380 nan 8.190 nan 0.000 0.475 755 V N 5.071 125.099 119.914 0.190 0.000 2.376 755 V HA 0.740 4.859 4.120 -0.001 0.000 0.287 755 V C 0.219 176.506 176.094 0.322 0.000 1.015 755 V CA -0.398 62.083 62.300 0.302 0.000 0.834 755 V CB 1.493 33.535 31.823 0.366 0.000 1.001 755 V HN 0.967 nan 8.190 nan 0.000 0.428 756 A N 5.641 128.660 122.820 0.332 0.000 2.342 756 A HA 0.956 5.276 4.320 -0.001 0.000 0.323 756 A C -1.128 176.690 177.584 0.390 0.000 1.125 756 A CA -0.525 51.647 52.037 0.225 0.000 0.785 756 A CB 1.157 20.229 19.000 0.121 0.000 1.221 756 A HN 1.047 nan 8.150 nan 0.000 0.463 757 Y N -0.509 119.955 120.300 0.274 0.000 2.477 757 Y HA 0.720 5.269 4.550 -0.001 0.000 0.347 757 Y C -1.370 174.638 175.900 0.180 0.000 0.981 757 Y CA -1.646 56.653 58.100 0.332 0.000 1.033 757 Y CB 0.720 39.501 38.460 0.535 0.000 1.245 757 Y HN 0.525 nan 8.280 nan 0.000 0.455 758 Y N 3.340 123.828 120.300 0.313 0.000 2.335 758 Y HA 0.294 4.843 4.550 -0.000 0.000 0.331 758 Y C -0.613 175.500 175.900 0.355 0.000 1.094 758 Y CA -0.515 57.734 58.100 0.249 0.000 1.253 758 Y CB 0.651 39.193 38.460 0.136 0.000 1.203 758 Y HN 0.722 nan 8.280 nan 0.000 0.508 759 F N 2.665 122.761 119.950 0.244 0.000 2.402 759 F HA 0.339 4.866 4.527 -0.000 0.000 0.355 759 F C 0.338 176.228 175.800 0.149 0.000 1.123 759 F CA -0.981 57.129 58.000 0.184 0.000 1.021 759 F CB 0.522 39.508 39.000 -0.023 0.000 1.160 759 F HN 0.713 nan 8.300 nan 0.000 0.451 760 C N 4.526 123.617 119.300 -0.350 0.000 4.167 760 C HA -0.193 4.266 4.460 -0.001 0.000 0.293 760 C C 1.639 176.558 174.990 -0.118 0.000 1.489 760 C CA 1.060 59.887 59.018 -0.318 0.000 2.041 760 C CB -2.370 25.049 27.740 -0.536 0.000 1.287 760 C HN 1.558 nan 8.230 nan 0.000 0.791 761 G N -1.274 107.522 108.800 -0.006 0.000 2.284 761 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 761 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 761 G C -0.185 174.776 174.900 0.103 0.000 1.009 761 G CA 0.118 45.232 45.100 0.023 0.000 0.625 761 G HN 0.740 nan 8.290 nan 0.000 0.501 762 E N 2.295 122.577 120.200 0.137 0.000 3.056 762 E HA 0.032 4.382 4.350 -0.001 0.000 0.264 762 E C -0.925 175.818 176.600 0.239 0.000 0.899 762 E CA -0.051 56.466 56.400 0.196 0.000 0.966 762 E CB 1.073 30.954 29.700 0.301 0.000 0.913 762 E HN 0.352 nan 8.360 nan 0.000 0.522 763 P HA -0.161 nan 4.420 nan 0.000 0.210 763 P C 0.658 178.109 177.300 0.252 0.000 1.191 763 P CA 1.035 64.276 63.100 0.234 0.000 0.917 763 P CB 0.023 31.808 31.700 0.140 0.000 0.778 764 I N 3.254 123.888 120.570 0.107 0.000 2.872 764 I HA -0.010 4.160 4.170 -0.001 0.000 0.287 764 I C -1.623 174.417 176.117 -0.129 0.000 1.197 764 I CA -1.260 60.025 61.300 -0.024 0.000 1.390 764 I CB -0.437 37.519 38.000 -0.074 0.000 1.400 764 I HN 0.074 nan 8.210 nan 0.000 0.544 765 P HA 0.082 nan 4.420 nan 0.000 0.274 765 P C -1.267 175.882 177.300 -0.252 0.000 1.237 765 P CA -0.103 62.649 63.100 -0.579 0.000 0.793 765 P CB 0.530 31.493 31.700 -1.229 0.000 0.977 766 Y N 0.496 120.456 120.300 -0.567 0.000 2.320 766 Y HA 0.442 4.992 4.550 -0.001 0.000 0.334 766 Y C 1.331 176.979 175.900 -0.420 0.000 1.055 766 Y CA -0.333 57.461 58.100 -0.510 0.000 1.143 766 Y CB 0.992 39.040 38.460 -0.687 0.000 1.193 766 Y HN 0.290 nan 8.280 nan 0.000 0.477 767 R N 1.363 121.797 120.500 -0.111 0.000 2.445 767 R HA 0.701 5.041 4.340 -0.001 0.000 0.308 767 R C -0.913 175.390 176.300 0.006 0.000 0.961 767 R CA -0.265 55.812 56.100 -0.039 0.000 0.862 767 R CB 1.382 31.659 30.300 -0.039 0.000 1.144 767 R HN 0.780 nan 8.270 nan 0.000 0.447 768 T N 3.262 117.852 114.554 0.059 0.000 2.868 768 T HA 0.481 4.831 4.350 -0.001 0.000 0.306 768 T C -1.789 172.958 174.700 0.079 0.000 1.224 768 T CA -0.597 61.540 62.100 0.063 0.000 1.012 768 T CB 1.045 69.959 68.868 0.076 0.000 1.221 768 T HN 0.247 nan 8.240 nan 0.000 0.499 769 L N 2.784 124.042 121.223 0.058 0.000 2.317 769 L HA 0.721 5.061 4.340 -0.001 0.000 0.281 769 L C -0.477 176.426 176.870 0.056 0.000 1.024 769 L CA -0.472 54.403 54.840 0.058 0.000 0.810 769 L CB 1.782 43.865 42.059 0.040 0.000 1.240 769 L HN 0.438 nan 8.230 nan 0.000 0.427 770 V N 3.732 123.683 119.914 0.062 0.000 2.448 770 V HA 0.515 4.635 4.120 -0.001 0.000 0.295 770 V C 0.219 176.335 176.094 0.036 0.000 1.025 770 V CA -1.077 61.254 62.300 0.052 0.000 0.859 770 V CB 1.634 33.500 31.823 0.071 0.000 0.988 770 V HN 0.582 nan 8.190 nan 0.000 0.431 771 R N 2.905 123.420 120.500 0.025 0.000 2.537 771 R HA 0.557 4.897 4.340 -0.001 0.000 0.280 771 R C 0.652 176.961 176.300 0.015 0.000 1.058 771 R CA 0.859 56.969 56.100 0.017 0.000 1.057 771 R CB 0.670 30.977 30.300 0.011 0.000 0.973 771 R HN 1.190 nan 8.270 nan 0.000 0.438 772 G N 1.162 109.969 108.800 0.012 0.000 2.408 772 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.682 772 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.682 772 G C 0.152 175.057 174.900 0.008 0.000 1.303 772 G CA -0.242 44.862 45.100 0.008 0.000 0.966 772 G HN 0.533 nan 8.290 nan 0.000 0.560 773 R N 0.012 120.514 120.500 0.003 0.000 2.075 773 R HA 0.514 4.854 4.340 -0.001 0.000 0.220 773 R C 1.110 177.410 176.300 0.001 0.000 1.118 773 R CA 1.971 58.072 56.100 0.002 0.000 0.986 773 R CB -0.240 30.058 30.300 -0.002 0.000 0.884 773 R HN 1.605 nan 8.270 nan 0.000 0.439 774 A N 0.318 123.135 122.820 -0.005 0.000 2.515 774 A HA 0.613 4.932 4.320 -0.001 0.000 0.296 774 A C -1.319 176.254 177.584 -0.019 0.000 1.094 774 A CA -0.623 51.405 52.037 -0.015 0.000 0.718 774 A CB 2.194 21.179 19.000 -0.025 0.000 1.307 774 A HN 0.004 nan 8.150 nan 0.000 0.408 775 V N 1.056 120.949 119.914 -0.035 0.000 2.680 775 V HA 0.690 4.810 4.120 -0.001 0.000 0.309 775 V C 0.481 176.523 176.094 -0.085 0.000 1.052 775 V CA -0.156 62.123 62.300 -0.034 0.000 0.908 775 V CB 1.835 33.660 31.823 0.002 0.000 1.001 775 V HN 1.171 nan 8.190 nan 0.000 0.431 776 T N 1.093 115.607 114.554 -0.065 0.000 2.927 776 T HA 0.468 4.818 4.350 -0.001 0.000 0.281 776 T C 0.875 175.516 174.700 -0.099 0.000 0.998 776 T CA -0.513 61.530 62.100 -0.094 0.000 1.019 776 T CB 1.512 70.343 68.868 -0.062 0.000 1.061 776 T HN 0.368 nan 8.240 nan 0.000 0.518 777 L N 2.129 123.266 121.223 -0.143 0.000 2.042 777 L HA 0.135 4.474 4.340 -0.001 0.000 0.210 777 L C 2.509 179.343 176.870 -0.060 0.000 1.076 777 L CA 2.555 57.315 54.840 -0.133 0.000 0.749 777 L CB -1.323 40.645 42.059 -0.152 0.000 0.893 777 L HN 0.988 nan 8.230 nan 0.000 0.432 778 G N -1.822 106.939 108.800 -0.065 0.000 2.422 778 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 778 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 778 G C 1.529 176.405 174.900 -0.040 0.000 1.140 778 G CA 0.685 45.749 45.100 -0.059 0.000 0.775 778 G HN 0.517 nan 8.290 nan 0.000 0.545 779 Q N -0.968 118.824 119.800 -0.013 0.000 2.083 779 Q HA -0.031 4.308 4.340 -0.001 0.000 0.198 779 Q C 2.144 178.156 176.000 0.019 0.000 0.969 779 Q CA 0.805 56.608 55.803 -0.001 0.000 0.838 779 Q CB -0.217 28.528 28.738 0.013 0.000 0.900 779 Q HN 0.471 nan 8.270 nan 0.000 0.436 780 F N 1.522 121.412 119.950 -0.100 0.000 2.202 780 F HA -0.184 4.342 4.527 -0.001 0.000 0.301 780 F C 1.704 177.414 175.800 -0.149 0.000 1.082 780 F CA 1.365 59.314 58.000 -0.084 0.000 1.313 780 F CB 0.123 39.089 39.000 -0.057 0.000 1.024 780 F HN -0.081 nan 8.300 nan 0.000 0.495 781 K N 0.205 120.528 120.400 -0.128 0.000 2.288 781 K HA -0.124 4.195 4.320 -0.001 0.000 0.201 781 K C 1.628 178.084 176.600 -0.240 0.000 1.048 781 K CA 1.324 57.462 56.287 -0.247 0.000 0.956 781 K CB -0.258 32.126 32.500 -0.193 0.000 0.746 781 K HN 0.473 nan 8.250 nan 0.000 0.461 782 E N 0.407 120.499 120.200 -0.181 0.000 2.427 782 E HA -0.067 4.283 4.350 -0.001 0.000 0.196 782 E C 1.266 177.763 176.600 -0.171 0.000 1.028 782 E CA 0.259 56.573 56.400 -0.143 0.000 0.864 782 E CB 0.125 29.773 29.700 -0.087 0.000 0.813 782 E HN 0.042 nan 8.360 nan 0.000 0.514 783 L N 0.463 121.533 121.223 -0.254 0.000 2.341 783 L HA 0.045 4.384 4.340 -0.001 0.000 0.214 783 L C 0.752 177.452 176.870 -0.283 0.000 1.115 783 L CA 0.851 55.552 54.840 -0.232 0.000 0.820 783 L CB -0.379 41.541 42.059 -0.233 0.000 0.944 783 L HN 0.068 nan 8.230 nan 0.000 0.452 784 L N -0.484 120.492 121.223 -0.411 0.000 2.397 784 L HA 0.138 4.477 4.340 -0.001 0.000 0.271 784 L C 1.537 178.236 176.870 -0.283 0.000 1.148 784 L CA 0.122 54.703 54.840 -0.431 0.000 0.825 784 L CB 0.641 42.413 42.059 -0.479 0.000 1.117 784 L HN 0.186 nan 8.230 nan 0.000 0.456 785 T N -2.330 112.051 114.554 -0.288 0.000 3.015 785 T HA 0.152 4.501 4.350 -0.001 0.000 0.250 785 T C 0.646 175.269 174.700 -0.129 0.000 1.057 785 T CA -0.166 61.826 62.100 -0.179 0.000 1.066 785 T CB 0.303 69.078 68.868 -0.154 0.000 0.959 785 T HN 0.247 nan 8.240 nan 0.000 0.488 786 K N 2.247 122.559 120.400 -0.147 0.000 2.185 786 K HA 0.468 4.788 4.320 -0.001 0.000 0.269 786 K C -0.158 176.442 176.600 0.000 0.000 0.987 786 K CA -0.422 55.855 56.287 -0.016 0.000 0.865 786 K CB 1.968 34.545 32.500 0.128 0.000 1.090 786 K HN 0.266 nan 8.250 nan 0.000 0.450 787 K N 0.669 121.104 120.400 0.059 0.000 2.219 787 K HA 0.463 4.782 4.320 -0.001 0.000 0.258 787 K C 0.533 177.263 176.600 0.216 0.000 1.008 787 K CA 0.077 56.417 56.287 0.089 0.000 0.928 787 K CB 0.723 33.263 32.500 0.066 0.000 0.983 787 K HN 0.872 nan 8.250 nan 0.000 0.484 788 G N -0.040 108.900 108.800 0.233 0.000 2.334 788 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.315 788 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.315 788 G C -1.390 173.713 174.900 0.338 0.000 1.284 788 G CA -0.826 44.442 45.100 0.281 0.000 0.985 788 G HN 0.420 nan 8.290 nan 0.000 0.504 789 S N -0.364 115.430 115.700 0.157 0.000 2.475 789 S HA 0.801 5.270 4.470 -0.001 0.000 0.281 789 S C -1.066 173.481 174.600 -0.088 0.000 1.198 789 S CA -0.374 57.881 58.200 0.092 0.000 1.063 789 S CB 0.181 63.370 63.200 -0.017 0.000 0.972 789 S HN 0.591 nan 8.310 nan 0.000 0.486 790 Y N 2.173 122.384 120.300 -0.149 0.000 2.581 790 Y HA 0.552 5.102 4.550 -0.000 0.000 0.345 790 Y C 0.421 175.940 175.900 -0.635 0.000 1.036 790 Y CA -1.072 56.791 58.100 -0.395 0.000 1.042 790 Y CB 1.513 39.672 38.460 -0.500 0.000 1.289 790 Y HN 0.497 nan 8.280 nan 0.000 0.471 791 R N 0.849 121.016 120.500 -0.555 0.000 2.732 791 R HA 0.610 4.949 4.340 -0.001 0.000 0.278 791 R C -1.823 173.884 176.300 -0.988 0.000 0.976 791 R CA -1.105 54.588 56.100 -0.677 0.000 0.963 791 R CB 1.705 31.735 30.300 -0.449 0.000 1.150 791 R HN 0.630 nan 8.270 nan 0.000 0.478 792 Y N 0.761 120.762 120.300 -0.498 0.000 2.361 792 Y HA 0.408 4.958 4.550 -0.001 0.000 0.337 792 Y C -0.828 174.673 175.900 -0.664 0.000 0.965 792 Y CA -0.926 56.920 58.100 -0.423 0.000 1.091 792 Y CB 1.423 39.865 38.460 -0.029 0.000 1.182 792 Y HN 0.423 nan 8.280 nan 0.000 0.450 793 Y N 1.992 122.135 120.300 -0.263 0.000 2.536 793 Y HA 0.742 5.292 4.550 -0.001 0.000 0.347 793 Y C -1.184 174.436 175.900 -0.467 0.000 1.000 793 Y CA -1.692 56.330 58.100 -0.132 0.000 1.051 793 Y CB 1.916 40.366 38.460 -0.016 0.000 1.259 793 Y HN 0.407 nan 8.280 nan 0.000 0.468 794 F N 0.774 120.963 119.950 0.399 0.000 2.557 794 F HA 0.419 4.946 4.527 -0.001 0.000 0.316 794 F C -0.189 175.626 175.800 0.025 0.000 1.141 794 F CA -1.410 56.724 58.000 0.224 0.000 0.922 794 F CB 1.751 40.776 39.000 0.041 0.000 1.194 794 F HN 0.216 nan 8.300 nan 0.000 0.443 795 K N 2.935 123.259 120.400 -0.126 0.000 2.469 795 K HA 0.250 4.569 4.320 -0.001 0.000 0.274 795 K C -0.326 176.192 176.600 -0.138 0.000 0.983 795 K CA 0.273 56.227 56.287 -0.556 0.000 0.974 795 K CB 0.869 32.805 32.500 -0.941 0.000 0.913 795 K HN 0.672 nan 8.250 nan 0.000 0.493 796 K N 0.660 121.003 120.400 -0.096 0.000 2.610 796 K HA 0.117 4.437 4.320 -0.001 0.000 0.278 796 K C -1.087 175.574 176.600 0.100 0.000 0.964 796 K CA -0.764 55.580 56.287 0.095 0.000 0.859 796 K CB 1.412 33.947 32.500 0.059 0.000 1.434 796 K HN 0.372 nan 8.250 nan 0.000 0.410 797 V N 0.179 120.168 119.914 0.126 0.000 2.715 797 V HA 0.529 4.649 4.120 -0.001 0.000 0.299 797 V C -0.171 175.942 176.094 0.031 0.000 1.054 797 V CA 0.093 62.444 62.300 0.085 0.000 1.077 797 V CB 1.217 33.071 31.823 0.052 0.000 0.972 797 V HN 0.676 nan 8.190 nan 0.000 0.484 798 S N 1.299 117.006 115.700 0.012 0.000 2.634 798 S HA 0.495 4.965 4.470 -0.001 0.000 0.296 798 S C -0.176 174.419 174.600 -0.008 0.000 1.104 798 S CA -0.666 57.527 58.200 -0.012 0.000 0.920 798 S CB 2.120 65.291 63.200 -0.048 0.000 1.111 798 S HN 0.923 nan 8.310 nan 0.000 0.493 799 D N 1.383 121.778 120.400 -0.009 0.000 2.559 799 D HA 0.184 4.824 4.640 -0.001 0.000 0.234 799 D C 0.029 176.336 176.300 0.011 0.000 1.226 799 D CA 0.080 54.085 54.000 0.008 0.000 0.830 799 D CB 0.465 41.276 40.800 0.017 0.000 1.028 799 D HN 0.708 nan 8.370 nan 0.000 0.492 800 E N -0.479 119.695 120.200 -0.043 0.000 2.303 800 E HA 0.367 4.716 4.350 -0.001 0.000 0.254 800 E C 0.281 176.803 176.600 -0.130 0.000 0.979 800 E CA -0.825 55.514 56.400 -0.102 0.000 0.843 800 E CB 0.781 30.296 29.700 -0.308 0.000 1.245 800 E HN -0.105 nan 8.360 nan 0.000 0.413 801 F N 0.714 120.668 119.950 0.006 0.000 2.261 801 F HA 0.082 4.609 4.527 -0.000 0.000 0.262 801 F C 1.878 177.681 175.800 0.004 0.000 1.304 801 F CA 0.449 58.453 58.000 0.005 0.000 1.054 801 F CB -1.408 37.594 39.000 0.004 0.000 0.988 801 F HN 0.565 nan 8.300 nan 0.000 0.551 802 D N 1.007 121.633 120.400 0.377 0.000 2.958 802 D HA -0.340 4.300 4.640 -0.001 0.000 0.309 802 D C 1.123 177.470 176.300 0.079 0.000 1.093 802 D CA 2.597 56.723 54.000 0.210 0.000 1.071 802 D CB -1.502 39.425 40.800 0.211 0.000 1.220 802 D HN 0.416 nan 8.370 nan 0.000 0.496 803 C N 0.082 119.393 119.300 0.017 0.000 2.395 803 C HA 0.702 5.161 4.460 -0.001 0.000 0.315 803 C C 1.773 176.745 174.990 -0.030 0.000 1.399 803 C CA -0.068 58.949 59.018 -0.001 0.000 1.788 803 C CB -0.724 27.011 27.740 -0.008 0.000 2.564 803 C HN 0.819 nan 8.230 nan 0.000 0.552 804 G N 0.836 109.615 108.800 -0.035 0.000 2.435 804 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.245 804 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.245 804 G C 0.144 175.027 174.900 -0.028 0.000 1.073 804 G CA 0.764 45.855 45.100 -0.014 0.000 0.638 804 G HN 0.511 nan 8.290 nan 0.000 0.521 805 V N 0.529 120.402 119.914 -0.068 0.000 3.049 805 V HA 0.762 4.882 4.120 -0.001 0.000 0.309 805 V C 0.395 176.379 176.094 -0.184 0.000 1.148 805 V CA -0.280 61.962 62.300 -0.096 0.000 0.990 805 V CB 2.132 33.898 31.823 -0.095 0.000 1.039 805 V HN 1.198 nan 8.190 nan 0.000 0.430 806 V N -0.527 119.268 119.914 -0.199 0.000 3.103 806 V HA 0.702 4.821 4.120 -0.001 0.000 0.318 806 V C -1.049 174.840 176.094 -0.342 0.000 1.114 806 V CA -0.856 61.327 62.300 -0.194 0.000 1.020 806 V CB 2.121 33.897 31.823 -0.078 0.000 1.085 806 V HN 0.585 nan 8.190 nan 0.000 0.446 807 F N 0.934 120.843 119.950 -0.067 0.000 2.308 807 F HA 0.448 4.974 4.527 -0.001 0.000 0.370 807 F C 0.808 176.673 175.800 0.109 0.000 1.100 807 F CA -0.265 57.728 58.000 -0.013 0.000 1.108 807 F CB 0.997 39.918 39.000 -0.131 0.000 1.293 807 F HN 0.543 nan 8.300 nan 0.000 0.478 808 E N 3.378 123.748 120.200 0.283 0.000 2.299 808 E HA -0.020 4.329 4.350 -0.001 0.000 0.272 808 E C -0.046 176.786 176.600 0.387 0.000 1.043 808 E CA -0.020 56.545 56.400 0.275 0.000 0.895 808 E CB 0.919 30.737 29.700 0.196 0.000 1.011 808 E HN 0.586 nan 8.360 nan 0.000 0.432 809 E N 2.712 123.120 120.200 0.346 0.000 2.290 809 E HA 0.190 4.540 4.350 -0.001 0.000 0.277 809 E C -0.991 175.701 176.600 0.154 0.000 1.035 809 E CA -0.361 56.162 56.400 0.205 0.000 0.873 809 E CB 0.879 30.684 29.700 0.175 0.000 1.029 809 E HN 0.102 nan 8.360 nan 0.000 0.419 810 V N 5.131 125.149 119.914 0.173 0.000 2.628 810 V HA 0.382 4.501 4.120 -0.001 0.000 0.306 810 V C 0.613 176.792 176.094 0.142 0.000 1.045 810 V CA -0.561 61.829 62.300 0.149 0.000 0.905 810 V CB 1.801 33.709 31.823 0.141 0.000 0.997 810 V HN 0.792 nan 8.190 nan 0.000 0.436 811 R N 0.790 121.341 120.500 0.085 0.000 2.646 811 R HA 0.200 4.540 4.340 -0.001 0.000 0.226 811 R C 1.485 177.809 176.300 0.039 0.000 0.928 811 R CA 0.002 56.157 56.100 0.091 0.000 1.010 811 R CB 0.317 30.664 30.300 0.078 0.000 1.516 811 R HN 0.724 nan 8.270 nan 0.000 0.621 812 E N 1.157 121.367 120.200 0.015 0.000 2.012 812 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 812 E C 0.506 177.094 176.600 -0.021 0.000 1.007 812 E CA 2.216 58.615 56.400 -0.002 0.000 0.816 812 E CB 0.057 29.752 29.700 -0.009 0.000 0.762 812 E HN 0.412 nan 8.360 nan 0.000 0.451 813 D N -2.185 118.188 120.400 -0.045 0.000 2.553 813 D HA -0.195 4.445 4.640 -0.001 0.000 0.178 813 D C 0.636 176.904 176.300 -0.052 0.000 0.951 813 D CA 1.319 55.279 54.000 -0.065 0.000 1.015 813 D CB -1.513 39.246 40.800 -0.067 0.000 1.069 813 D HN 0.305 nan 8.370 nan 0.000 0.463 814 E N 0.454 120.631 120.200 -0.039 0.000 2.478 814 E HA 0.349 4.698 4.350 -0.001 0.000 0.194 814 E C 1.072 177.645 176.600 -0.045 0.000 1.045 814 E CA 0.814 57.192 56.400 -0.036 0.000 0.868 814 E CB 0.310 29.996 29.700 -0.024 0.000 0.885 814 E HN 0.667 nan 8.360 nan 0.000 0.505 815 A N 1.197 123.984 122.820 -0.055 0.000 2.371 815 A HA 0.357 4.677 4.320 -0.001 0.000 0.257 815 A C 0.238 177.761 177.584 -0.101 0.000 1.089 815 A CA -0.303 51.695 52.037 -0.066 0.000 0.794 815 A CB 0.218 19.181 19.000 -0.061 0.000 1.029 815 A HN 0.096 nan 8.150 nan 0.000 0.488 816 I N 2.605 123.117 120.570 -0.098 0.000 2.352 816 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 816 I C -0.127 175.881 176.117 -0.181 0.000 1.036 816 I CA -0.085 61.142 61.300 -0.122 0.000 1.336 816 I CB 0.876 38.829 38.000 -0.079 0.000 1.407 816 I HN 0.519 nan 8.210 nan 0.000 0.497 817 L N 8.429 129.478 121.223 -0.290 0.000 2.456 817 L HA 0.222 4.562 4.340 -0.001 0.000 0.272 817 L C -2.026 174.689 176.870 -0.259 0.000 1.189 817 L CA -1.609 52.948 54.840 -0.472 0.000 0.846 817 L CB -0.219 41.334 42.059 -0.843 0.000 1.111 817 L HN 0.324 nan 8.230 nan 0.000 0.475 818 P HA 0.117 nan 4.420 nan 0.000 0.272 818 P C -0.949 176.355 177.300 0.007 0.000 1.230 818 P CA -0.310 62.767 63.100 -0.038 0.000 0.788 818 P CB 0.750 32.469 31.700 0.031 0.000 0.949 819 V N 2.697 122.639 119.914 0.047 0.000 2.384 819 V HA 0.356 4.476 4.120 -0.001 0.000 0.287 819 V C -0.451 175.735 176.094 0.154 0.000 1.020 819 V CA -0.415 61.937 62.300 0.087 0.000 0.850 819 V CB 0.718 32.566 31.823 0.042 0.000 0.987 819 V HN 0.410 nan 8.190 nan 0.000 0.436 820 F N 5.013 124.980 119.950 0.030 0.000 2.427 820 F HA 0.414 4.941 4.527 -0.001 0.000 0.346 820 F C 1.088 176.903 175.800 0.025 0.000 1.120 820 F CA -0.708 57.302 58.000 0.017 0.000 1.033 820 F CB 0.979 39.984 39.000 0.009 0.000 1.126 820 F HN 0.873 nan 8.300 nan 0.000 0.462 821 E N 3.794 123.711 120.200 -0.472 0.000 2.103 821 E HA -0.378 3.972 4.350 -0.001 0.000 0.186 821 E C 0.103 176.654 176.600 -0.082 0.000 1.392 821 E CA 1.135 57.338 56.400 -0.327 0.000 0.691 821 E CB -1.615 27.820 29.700 -0.441 0.000 1.068 821 E HN 0.963 nan 8.360 nan 0.000 0.328 822 E N -1.663 118.518 120.200 -0.032 0.000 4.153 822 E HA -0.237 4.113 4.350 -0.001 0.000 0.376 822 E C -0.232 176.402 176.600 0.058 0.000 0.598 822 E CA 2.112 58.518 56.400 0.010 0.000 1.343 822 E CB -0.624 29.075 29.700 -0.001 0.000 1.793 822 E HN 0.808 nan 8.360 nan 0.000 0.392 823 K N 0.582 121.046 120.400 0.106 0.000 2.258 823 K HA 0.668 4.988 4.320 -0.001 0.000 0.236 823 K C -0.152 176.563 176.600 0.193 0.000 1.008 823 K CA -0.822 55.555 56.287 0.149 0.000 0.869 823 K CB 1.829 34.434 32.500 0.174 0.000 1.171 823 K HN -0.027 nan 8.250 nan 0.000 0.447 824 I N 2.178 122.868 120.570 0.201 0.000 2.307 824 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 824 I C -0.401 175.919 176.117 0.338 0.000 1.021 824 I CA -0.615 60.828 61.300 0.239 0.000 1.224 824 I CB 0.637 38.742 38.000 0.176 0.000 1.376 824 I HN 0.329 nan 8.210 nan 0.000 0.470 825 I N 6.342 127.127 120.570 0.358 0.000 2.330 825 I HA 0.387 4.557 4.170 -0.001 0.000 0.286 825 I C 0.667 177.025 176.117 0.402 0.000 1.025 825 I CA -0.228 61.293 61.300 0.368 0.000 1.197 825 I CB 1.212 39.359 38.000 0.245 0.000 1.358 825 I HN 0.552 nan 8.210 nan 0.000 0.467 826 G N 5.250 114.279 108.800 0.382 0.000 2.400 826 G HA2 0.551 4.511 3.960 -0.001 0.000 0.333 826 G HA3 0.551 4.511 3.960 -0.001 0.000 0.333 826 G C -0.854 174.158 174.900 0.186 0.000 1.143 826 G CA -0.612 44.451 45.100 -0.061 0.000 0.914 826 G HN 0.455 nan 8.290 nan 0.000 0.480 827 K N 0.844 121.217 120.400 -0.045 0.000 2.307 827 K HA 0.486 4.806 4.320 -0.001 0.000 0.263 827 K C -0.945 175.701 176.600 0.076 0.000 0.973 827 K CA -0.522 55.774 56.287 0.015 0.000 0.846 827 K CB 2.286 34.573 32.500 -0.356 0.000 1.100 827 K HN 0.229 nan 8.250 nan 0.000 0.438 828 V N 4.018 124.050 119.914 0.197 0.000 2.357 828 V HA 0.264 4.383 4.120 -0.001 0.000 0.284 828 V C -0.406 175.732 176.094 0.074 0.000 1.018 828 V CA -0.743 61.657 62.300 0.167 0.000 0.841 828 V CB 1.415 33.441 31.823 0.338 0.000 0.991 828 V HN 0.650 nan 8.190 nan 0.000 0.437 829 E N 3.622 123.823 120.200 0.001 0.000 2.176 829 E HA 0.375 4.725 4.350 -0.001 0.000 0.267 829 E C -0.488 175.952 176.600 -0.266 0.000 0.893 829 E CA -0.946 55.399 56.400 -0.091 0.000 0.761 829 E CB 2.157 31.839 29.700 -0.029 0.000 1.133 829 E HN 0.359 nan 8.360 nan 0.000 0.409 830 K N 2.025 122.114 120.400 -0.517 0.000 2.350 830 K HA 0.116 4.435 4.320 -0.001 0.000 0.279 830 K C -0.441 175.847 176.600 -0.520 0.000 1.027 830 K CA -0.257 55.436 56.287 -0.991 0.000 0.969 830 K CB 1.001 32.991 32.500 -0.849 0.000 0.954 830 K HN 0.347 nan 8.250 nan 0.000 0.474 831 V N 6.112 125.742 119.914 -0.473 0.000 2.415 831 V HA 0.052 4.171 4.120 -0.001 0.000 0.267 831 V C -0.069 175.896 176.094 -0.216 0.000 1.042 831 V CA 0.055 62.199 62.300 -0.261 0.000 1.000 831 V CB 0.295 32.003 31.823 -0.191 0.000 1.015 831 V HN 0.725 nan 8.190 nan 0.000 0.478 832 D N 0.000 120.300 120.400 -0.167 0.000 6.856 832 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 832 D CA 0.000 53.920 54.000 -0.134 0.000 0.868 832 D CB 0.000 40.726 40.800 -0.123 0.000 0.688 832 D HN 0.000 nan 8.370 nan 0.000 0.683