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_C 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 0.000 174.996 174.990 0.009 0.000 1.270 750 C CA 0.000 59.023 59.018 0.009 0.000 1.963 750 C CB 0.000 27.744 27.740 0.007 0.000 2.134 751 D N 2.393 122.799 120.400 0.010 0.000 2.395 751 D HA 0.216 4.858 4.640 0.003 0.000 0.226 751 D C 0.196 176.503 176.300 0.013 0.000 1.146 751 D CA 0.649 54.655 54.000 0.009 0.000 0.830 751 D CB 0.204 41.009 40.800 0.008 0.000 0.958 751 D HN 0.712 nan 8.370 nan 0.000 0.501 752 S N -0.886 114.823 115.700 0.016 0.000 2.548 752 S HA 0.625 5.097 4.470 0.003 0.000 0.286 752 S C -0.219 174.397 174.600 0.027 0.000 1.098 752 S CA -0.905 57.308 58.200 0.022 0.000 0.930 752 S CB 1.891 65.106 63.200 0.026 0.000 1.070 752 S HN 0.016 nan 8.310 nan 0.000 0.480 753 I N 1.508 122.098 120.570 0.033 0.000 2.676 753 I HA 0.435 4.607 4.170 0.003 0.000 0.309 753 I C -0.552 175.601 176.117 0.059 0.000 0.990 753 I CA -1.380 59.945 61.300 0.042 0.000 1.168 753 I CB 1.763 39.787 38.000 0.039 0.000 1.343 753 I HN 0.418 nan 8.210 nan 0.000 0.482 754 V N 5.254 125.210 119.914 0.069 0.000 2.406 754 V HA 0.234 4.356 4.120 0.003 0.000 0.272 754 V C 0.037 176.204 176.094 0.121 0.000 1.043 754 V CA -0.540 61.812 62.300 0.087 0.000 0.915 754 V CB 1.217 33.086 31.823 0.077 0.000 0.988 754 V HN 0.360 nan 8.190 nan 0.000 0.466 755 V N 4.213 124.223 119.914 0.160 0.000 2.435 755 V HA 0.873 4.996 4.120 0.003 0.000 0.290 755 V C 0.296 176.566 176.094 0.294 0.000 1.030 755 V CA -0.347 62.102 62.300 0.249 0.000 0.881 755 V CB 1.444 33.464 31.823 0.327 0.000 0.983 755 V HN 1.018 nan 8.190 nan 0.000 0.445 756 A N 4.807 127.813 122.820 0.309 0.000 2.449 756 A HA 0.941 5.263 4.320 0.003 0.000 0.302 756 A C -1.362 176.428 177.584 0.343 0.000 1.048 756 A CA -0.584 51.603 52.037 0.250 0.000 0.708 756 A CB 1.656 20.680 19.000 0.040 0.000 1.274 756 A HN 1.133 nan 8.150 nan 0.000 0.410 757 Y N -0.965 119.427 120.300 0.153 0.000 2.512 757 Y HA 0.751 5.302 4.550 0.002 0.000 0.348 757 Y C -1.489 174.414 175.900 0.005 0.000 0.990 757 Y CA -1.913 56.300 58.100 0.189 0.000 1.033 757 Y CB 0.779 39.564 38.460 0.542 0.000 1.259 757 Y HN 0.511 nan 8.280 nan 0.000 0.461 758 Y N 3.352 123.799 120.300 0.245 0.000 2.383 758 Y HA 0.338 4.891 4.550 0.005 0.000 0.344 758 Y C -0.600 175.436 175.900 0.227 0.000 0.986 758 Y CA -0.498 57.677 58.100 0.126 0.000 1.175 758 Y CB 0.579 39.048 38.460 0.014 0.000 1.152 758 Y HN 0.694 nan 8.280 nan 0.000 0.511 759 F N 2.329 122.447 119.950 0.279 0.000 2.408 759 F HA 0.298 4.827 4.527 0.003 0.000 0.344 759 F C 0.583 176.472 175.800 0.148 0.000 1.112 759 F CA -0.912 57.242 58.000 0.257 0.000 1.096 759 F CB 0.555 39.738 39.000 0.305 0.000 1.129 759 F HN 0.671 nan 8.300 nan 0.000 0.486 760 C N 5.588 124.428 119.300 -0.766 0.000 3.467 760 C HA -0.149 4.313 4.460 0.003 0.000 0.268 760 C C 1.628 176.548 174.990 -0.117 0.000 1.451 760 C CA 1.209 59.966 59.018 -0.435 0.000 2.039 760 C CB -2.544 24.925 27.740 -0.453 0.000 1.342 760 C HN 1.500 nan 8.230 nan 0.000 0.574 761 G N -0.782 107.980 108.800 -0.063 0.000 2.184 761 G HA2 -0.252 3.710 3.960 0.003 0.000 0.264 761 G HA3 -0.252 3.710 3.960 0.003 0.000 0.264 761 G C -0.039 174.877 174.900 0.027 0.000 0.975 761 G CA 0.456 45.537 45.100 -0.031 0.000 0.642 761 G HN 0.815 nan 8.290 nan 0.000 0.536 762 E N 1.335 121.591 120.200 0.093 0.000 2.481 762 E HA 0.121 4.473 4.350 0.003 0.000 0.263 762 E C -0.553 176.094 176.600 0.078 0.000 0.992 762 E CA -0.554 55.907 56.400 0.100 0.000 0.938 762 E CB 0.954 30.757 29.700 0.171 0.000 0.933 762 E HN 0.325 nan 8.360 nan 0.000 0.453 763 P HA -0.131 nan 4.420 nan 0.000 0.213 763 P C 0.304 177.636 177.300 0.054 0.000 1.170 763 P CA 1.186 64.304 63.100 0.030 0.000 0.893 763 P CB 0.086 31.788 31.700 0.003 0.000 0.784 764 I N 2.491 123.038 120.570 -0.039 0.000 2.441 764 I HA 0.206 4.378 4.170 0.003 0.000 0.287 764 I C -1.807 174.128 176.117 -0.304 0.000 1.049 764 I CA -2.244 58.978 61.300 -0.129 0.000 1.381 764 I CB -0.123 37.759 38.000 -0.197 0.000 1.409 764 I HN 0.060 nan 8.210 nan 0.000 0.523 765 P HA 0.303 nan 4.420 nan 0.000 0.281 765 P C -1.513 175.372 177.300 -0.691 0.000 1.281 765 P CA -0.525 62.233 63.100 -0.571 0.000 0.811 765 P CB 0.613 31.827 31.700 -0.811 0.000 1.154 766 Y N -1.157 118.818 120.300 -0.541 0.000 2.364 766 Y HA 0.460 5.011 4.550 0.002 0.000 0.340 766 Y C 0.828 176.550 175.900 -0.296 0.000 0.975 766 Y CA -0.372 57.459 58.100 -0.449 0.000 1.089 766 Y CB 2.013 40.065 38.460 -0.681 0.000 1.192 766 Y HN 0.328 nan 8.280 nan 0.000 0.454 767 E N 1.459 121.665 120.200 0.011 0.000 2.288 767 E HA 0.676 5.028 4.350 0.003 0.000 0.268 767 E C -1.503 175.155 176.600 0.095 0.000 0.885 767 E CA -0.563 55.872 56.400 0.059 0.000 0.767 767 E CB 2.365 32.072 29.700 0.012 0.000 1.220 767 E HN 0.669 nan 8.360 nan 0.000 0.427 768 T N 2.553 117.179 114.554 0.121 0.000 2.886 768 T HA 0.376 4.728 4.350 0.003 0.000 0.330 768 T C -1.676 173.079 174.700 0.093 0.000 1.488 768 T CA -0.633 61.525 62.100 0.097 0.000 1.054 768 T CB 0.717 69.646 68.868 0.101 0.000 1.348 768 T HN 0.321 nan 8.240 nan 0.000 0.489 769 L N 2.702 123.964 121.223 0.066 0.000 2.371 769 L HA 0.728 5.070 4.340 0.003 0.000 0.272 769 L C -0.210 176.693 176.870 0.055 0.000 1.124 769 L CA -0.332 54.543 54.840 0.058 0.000 0.816 769 L CB 1.301 43.384 42.059 0.041 0.000 1.129 769 L HN 0.379 nan 8.230 nan 0.000 0.448 770 V N 2.682 122.629 119.914 0.055 0.000 2.525 770 V HA 0.428 4.550 4.120 0.003 0.000 0.299 770 V C -0.093 176.022 176.094 0.034 0.000 1.034 770 V CA -0.844 61.484 62.300 0.047 0.000 0.863 770 V CB 1.821 33.683 31.823 0.066 0.000 0.999 770 V HN 0.576 nan 8.190 nan 0.000 0.423 771 R N 2.560 123.074 120.500 0.023 0.000 2.401 771 R HA 0.573 4.915 4.340 0.003 0.000 0.299 771 R C 1.044 177.352 176.300 0.014 0.000 1.064 771 R CA 0.969 57.078 56.100 0.017 0.000 1.000 771 R CB 0.777 31.084 30.300 0.012 0.000 0.973 771 R HN 1.045 nan 8.270 nan 0.000 0.438 772 G N 2.136 110.942 108.800 0.011 0.000 4.226 772 G HA2 -0.125 3.837 3.960 0.003 0.000 0.220 772 G HA3 -0.125 3.837 3.960 0.003 0.000 0.220 772 G C 0.346 175.248 174.900 0.003 0.000 0.817 772 G CA 0.114 45.217 45.100 0.006 0.000 0.879 772 G HN 0.631 nan 8.290 nan 0.000 0.669 773 R N -0.871 119.633 120.500 0.007 0.000 4.059 773 R HA -0.166 4.177 4.340 0.003 0.000 0.421 773 R C 0.550 176.850 176.300 0.000 0.000 1.034 773 R CA 2.530 58.633 56.100 0.005 0.000 1.621 773 R CB -2.165 28.137 30.300 0.003 0.000 2.247 773 R HN 2.000 nan 8.270 nan 0.000 0.540 774 A N -0.103 122.714 122.820 -0.005 0.000 2.587 774 A HA 0.753 5.075 4.320 0.003 0.000 0.293 774 A C -0.855 176.717 177.584 -0.021 0.000 1.087 774 A CA -0.169 51.858 52.037 -0.017 0.000 0.692 774 A CB 2.464 21.451 19.000 -0.021 0.000 1.291 774 A HN 0.267 nan 8.150 nan 0.000 0.407 775 V N 0.645 120.533 119.914 -0.043 0.000 2.876 775 V HA 0.751 4.873 4.120 0.003 0.000 0.312 775 V C 0.286 176.330 176.094 -0.084 0.000 1.085 775 V CA -0.128 62.147 62.300 -0.042 0.000 0.945 775 V CB 2.168 33.978 31.823 -0.021 0.000 1.017 775 V HN 1.272 nan 8.190 nan 0.000 0.428 776 T N 0.512 115.033 114.554 -0.055 0.000 2.943 776 T HA 0.485 4.837 4.350 0.003 0.000 0.284 776 T C 0.800 175.467 174.700 -0.055 0.000 1.015 776 T CA -0.494 61.564 62.100 -0.070 0.000 1.042 776 T CB 1.519 70.364 68.868 -0.039 0.000 1.055 776 T HN 0.474 nan 8.240 nan 0.000 0.500 777 L N 1.990 123.167 121.223 -0.077 0.000 2.187 777 L HA 0.162 4.505 4.340 0.003 0.000 0.213 777 L C 2.276 179.171 176.870 0.041 0.000 1.100 777 L CA 2.396 57.231 54.840 -0.008 0.000 0.765 777 L CB -1.308 40.728 42.059 -0.039 0.000 0.904 777 L HN 0.968 nan 8.230 nan 0.000 0.437 778 G N -1.582 107.215 108.800 -0.006 0.000 2.394 778 G HA2 -0.225 3.737 3.960 0.003 0.000 0.215 778 G HA3 -0.225 3.737 3.960 0.003 0.000 0.215 778 G C 1.471 176.376 174.900 0.008 0.000 1.165 778 G CA 0.542 45.635 45.100 -0.011 0.000 0.784 778 G HN 0.508 nan 8.290 nan 0.000 0.535 779 Q N -0.922 118.891 119.800 0.022 0.000 2.124 779 Q HA -0.073 4.269 4.340 0.003 0.000 0.202 779 Q C 2.126 178.159 176.000 0.056 0.000 0.977 779 Q CA 1.067 56.886 55.803 0.026 0.000 0.850 779 Q CB -0.212 28.543 28.738 0.028 0.000 0.901 779 Q HN 0.578 nan 8.270 nan 0.000 0.429 780 F N 1.342 121.265 119.950 -0.045 0.000 2.098 780 F HA -0.152 4.375 4.527 0.001 0.000 0.294 780 F C 1.984 177.771 175.800 -0.023 0.000 1.107 780 F CA 1.212 59.203 58.000 -0.015 0.000 1.234 780 F CB 0.142 39.172 39.000 0.049 0.000 1.002 780 F HN -0.164 nan 8.300 nan 0.000 0.472 781 K N 0.363 120.771 120.400 0.013 0.000 2.211 781 K HA -0.217 4.105 4.320 0.003 0.000 0.204 781 K C 1.756 178.263 176.600 -0.156 0.000 1.047 781 K CA 1.664 57.912 56.287 -0.065 0.000 0.935 781 K CB -0.374 32.118 32.500 -0.014 0.000 0.728 781 K HN 0.496 nan 8.250 nan 0.000 0.452 782 E N 0.625 120.747 120.200 -0.131 0.000 2.333 782 E HA -0.138 4.214 4.350 0.003 0.000 0.198 782 E C 1.794 178.283 176.600 -0.184 0.000 1.007 782 E CA 0.612 56.940 56.400 -0.120 0.000 0.845 782 E CB -0.024 29.631 29.700 -0.074 0.000 0.766 782 E HN 0.304 nan 8.360 nan 0.000 0.507 783 L N 0.369 121.402 121.223 -0.316 0.000 2.270 783 L HA -0.006 4.336 4.340 0.003 0.000 0.210 783 L C 0.597 177.230 176.870 -0.395 0.000 1.104 783 L CA -0.143 54.490 54.840 -0.345 0.000 0.804 783 L CB 0.001 41.781 42.059 -0.464 0.000 0.937 783 L HN 0.042 nan 8.230 nan 0.000 0.450 784 L N -0.366 120.578 121.223 -0.465 0.000 2.461 784 L HA -0.003 4.339 4.340 0.003 0.000 0.272 784 L C 1.405 178.091 176.870 -0.306 0.000 1.197 784 L CA 0.913 55.484 54.840 -0.447 0.000 0.836 784 L CB 0.718 42.569 42.059 -0.346 0.000 1.105 784 L HN -0.006 nan 8.230 nan 0.000 0.477 785 T N -0.694 113.637 114.554 -0.372 0.000 3.023 785 T HA 0.157 4.509 4.350 0.003 0.000 0.249 785 T C 0.473 175.063 174.700 -0.183 0.000 1.050 785 T CA 0.207 62.143 62.100 -0.274 0.000 1.088 785 T CB 0.136 68.805 68.868 -0.331 0.000 0.946 785 T HN 0.206 nan 8.240 nan 0.000 0.480 786 K N 2.411 122.703 120.400 -0.179 0.000 2.207 786 K HA 0.469 4.791 4.320 0.003 0.000 0.255 786 K C -0.172 176.531 176.600 0.172 0.000 0.941 786 K CA -0.771 55.522 56.287 0.010 0.000 0.825 786 K CB 1.484 34.032 32.500 0.079 0.000 1.119 786 K HN 0.283 nan 8.250 nan 0.000 0.430 787 K N 0.251 120.750 120.400 0.165 0.000 2.090 787 K HA 0.824 5.146 4.320 0.003 0.000 0.250 787 K C 0.172 176.892 176.600 0.201 0.000 1.004 787 K CA -0.726 55.667 56.287 0.176 0.000 0.919 787 K CB 1.074 33.624 32.500 0.084 0.000 1.045 787 K HN 0.583 nan 8.250 nan 0.000 0.471 788 G N -0.066 108.804 108.800 0.118 0.000 2.334 788 G HA2 0.029 3.991 3.960 0.003 0.000 0.315 788 G HA3 0.029 3.991 3.960 0.003 0.000 0.315 788 G C -1.364 173.421 174.900 -0.192 0.000 1.284 788 G CA -0.448 44.595 45.100 -0.095 0.000 0.985 788 G HN 0.961 nan 8.290 nan 0.000 0.504 789 S N -0.408 115.063 115.700 -0.382 0.000 2.429 789 S HA 0.818 5.290 4.470 0.003 0.000 0.302 789 S C -0.889 173.406 174.600 -0.508 0.000 1.115 789 S CA -0.505 57.536 58.200 -0.265 0.000 1.095 789 S CB 1.103 64.215 63.200 -0.146 0.000 0.987 789 S HN 0.810 nan 8.310 nan 0.000 0.474 790 Y N 0.778 121.067 120.300 -0.018 0.000 2.602 790 Y HA 0.657 5.210 4.550 0.004 0.000 0.342 790 Y C 0.452 176.202 175.900 -0.251 0.000 1.029 790 Y CA -1.246 56.713 58.100 -0.236 0.000 1.080 790 Y CB 1.742 39.905 38.460 -0.495 0.000 1.284 790 Y HN 0.619 nan 8.280 nan 0.000 0.485 791 R N 0.316 120.698 120.500 -0.197 0.000 2.604 791 R HA 0.565 4.907 4.340 0.003 0.000 0.287 791 R C -2.004 173.919 176.300 -0.628 0.000 0.970 791 R CA -0.747 55.186 56.100 -0.279 0.000 0.946 791 R CB 0.998 31.127 30.300 -0.286 0.000 1.127 791 R HN 0.573 nan 8.270 nan 0.000 0.473 792 Y N 2.497 122.458 120.300 -0.565 0.000 2.331 792 Y HA 0.383 4.935 4.550 0.003 0.000 0.334 792 Y C -0.926 174.482 175.900 -0.820 0.000 0.960 792 Y CA -0.772 57.008 58.100 -0.534 0.000 1.130 792 Y CB 1.138 39.470 38.460 -0.213 0.000 1.164 792 Y HN 0.439 nan 8.280 nan 0.000 0.458 793 Y N 2.350 122.305 120.300 -0.575 0.000 2.524 793 Y HA 0.745 5.297 4.550 0.003 0.000 0.344 793 Y C -1.078 174.387 175.900 -0.725 0.000 1.012 793 Y CA -1.493 56.338 58.100 -0.449 0.000 1.068 793 Y CB 1.815 40.089 38.460 -0.311 0.000 1.249 793 Y HN 0.359 nan 8.280 nan 0.000 0.468 794 F N 0.641 120.810 119.950 0.366 0.000 2.561 794 F HA 0.434 4.964 4.527 0.006 0.000 0.313 794 F C -0.311 175.613 175.800 0.206 0.000 1.126 794 F CA -1.632 56.525 58.000 0.261 0.000 0.918 794 F CB 1.726 40.762 39.000 0.060 0.000 1.199 794 F HN 0.232 nan 8.300 nan 0.000 0.444 795 K N 2.550 123.064 120.400 0.189 0.000 2.485 795 K HA 0.219 4.541 4.320 0.003 0.000 0.277 795 K C -0.346 176.236 176.600 -0.030 0.000 0.990 795 K CA 0.071 56.146 56.287 -0.355 0.000 0.994 795 K CB 0.756 32.754 32.500 -0.837 0.000 0.906 795 K HN 0.633 nan 8.250 nan 0.000 0.488 796 K N 1.063 121.470 120.400 0.013 0.000 2.550 796 K HA 0.133 4.455 4.320 0.003 0.000 0.252 796 K C -0.670 176.082 176.600 0.252 0.000 0.943 796 K CA -0.791 55.621 56.287 0.208 0.000 0.806 796 K CB 1.471 34.048 32.500 0.128 0.000 1.289 796 K HN 0.410 nan 8.250 nan 0.000 0.435 797 V N 0.936 121.005 119.914 0.258 0.000 2.788 797 V HA 0.384 4.506 4.120 0.003 0.000 0.307 797 V C -0.155 176.003 176.094 0.106 0.000 1.069 797 V CA 0.279 62.656 62.300 0.128 0.000 1.173 797 V CB 0.946 32.770 31.823 0.001 0.000 0.925 797 V HN 0.763 nan 8.190 nan 0.000 0.492 798 S N 1.979 117.742 115.700 0.105 0.000 2.584 798 S HA 0.226 4.698 4.470 0.003 0.000 0.282 798 S C -0.070 174.609 174.600 0.133 0.000 1.138 798 S CA -0.077 58.201 58.200 0.131 0.000 0.987 798 S CB 1.468 64.787 63.200 0.199 0.000 1.137 798 S HN 1.187 nan 8.310 nan 0.000 0.457 799 D N 3.386 123.842 120.400 0.094 0.000 2.325 799 D HA 0.075 4.717 4.640 0.003 0.000 0.234 799 D C 0.644 176.987 176.300 0.072 0.000 1.122 799 D CA 0.015 54.058 54.000 0.072 0.000 0.850 799 D CB 0.341 41.165 40.800 0.040 0.000 0.921 799 D HN 0.741 nan 8.370 nan 0.000 0.513 800 E N -0.635 119.634 120.200 0.116 0.000 2.216 800 E HA 0.074 4.426 4.350 0.003 0.000 0.192 800 E C 0.108 176.675 176.600 -0.054 0.000 0.973 800 E CA 0.292 56.711 56.400 0.030 0.000 0.851 800 E CB 0.414 30.134 29.700 0.033 0.000 0.804 800 E HN 0.264 nan 8.360 nan 0.000 0.477 801 F N 0.239 120.199 119.950 0.017 0.000 2.461 801 F HA 0.112 4.641 4.527 0.004 0.000 0.332 801 F C 1.356 177.162 175.800 0.010 0.000 1.073 801 F CA -0.703 57.305 58.000 0.013 0.000 1.017 801 F CB 0.706 39.713 39.000 0.013 0.000 1.301 801 F HN -0.241 nan 8.300 nan 0.000 0.492 802 D N -0.561 119.974 120.400 0.226 0.000 2.349 802 D HA 0.055 4.698 4.640 0.003 0.000 0.224 802 D C 0.349 176.704 176.300 0.092 0.000 1.029 802 D CA 0.728 54.795 54.000 0.112 0.000 0.879 802 D CB 0.005 40.855 40.800 0.083 0.000 0.906 802 D HN 0.387 nan 8.370 nan 0.000 0.528 803 C N -1.464 117.899 119.300 0.106 0.000 3.596 803 C HA 0.536 4.998 4.460 0.003 0.000 0.268 803 C C 1.433 176.462 174.990 0.064 0.000 1.912 803 C CA -0.070 58.987 59.018 0.065 0.000 1.721 803 C CB 0.209 27.974 27.740 0.042 0.000 3.328 803 C HN 0.420 nan 8.230 nan 0.000 0.500 804 G N 0.998 109.851 108.800 0.088 0.000 2.175 804 G HA2 -0.185 3.777 3.960 0.003 0.000 0.244 804 G HA3 -0.185 3.777 3.960 0.003 0.000 0.244 804 G C -0.120 174.841 174.900 0.102 0.000 0.982 804 G CA 0.554 45.705 45.100 0.085 0.000 0.641 804 G HN 0.637 nan 8.290 nan 0.000 0.527 805 V N 0.376 120.320 119.914 0.049 0.000 2.760 805 V HA 0.820 4.942 4.120 0.003 0.000 0.309 805 V C 0.290 176.247 176.094 -0.229 0.000 1.077 805 V CA -0.405 61.884 62.300 -0.018 0.000 0.910 805 V CB 1.855 33.626 31.823 -0.087 0.000 1.008 805 V HN 1.323 nan 8.190 nan 0.000 0.424 806 V N 0.347 120.098 119.914 -0.272 0.000 3.001 806 V HA 0.728 4.850 4.120 0.003 0.000 0.314 806 V C -1.168 174.688 176.094 -0.395 0.000 1.099 806 V CA -0.911 61.142 62.300 -0.411 0.000 0.989 806 V CB 2.310 33.911 31.823 -0.371 0.000 1.040 806 V HN 0.601 nan 8.190 nan 0.000 0.434 807 F N 1.532 121.372 119.950 -0.183 0.000 2.371 807 F HA 0.492 5.021 4.527 0.002 0.000 0.363 807 F C 0.636 176.453 175.800 0.028 0.000 1.122 807 F CA -0.107 57.845 58.000 -0.080 0.000 1.129 807 F CB 1.257 40.157 39.000 -0.166 0.000 1.173 807 F HN 0.781 nan 8.300 nan 0.000 0.489 808 E N 3.974 124.346 120.200 0.287 0.000 2.259 808 E HA 0.069 4.421 4.350 0.003 0.000 0.281 808 E C -0.352 176.441 176.600 0.321 0.000 1.037 808 E CA -0.504 56.057 56.400 0.269 0.000 0.854 808 E CB 0.762 30.597 29.700 0.226 0.000 1.051 808 E HN 0.653 nan 8.360 nan 0.000 0.409 809 E N 3.191 123.546 120.200 0.258 0.000 2.354 809 E HA 0.220 4.572 4.350 0.003 0.000 0.269 809 E C -1.288 175.378 176.600 0.110 0.000 1.036 809 E CA -0.568 55.868 56.400 0.060 0.000 0.876 809 E CB 0.994 30.684 29.700 -0.017 0.000 1.009 809 E HN 0.276 nan 8.360 nan 0.000 0.416 810 V N 5.177 125.162 119.914 0.118 0.000 2.656 810 V HA 0.315 4.437 4.120 0.003 0.000 0.307 810 V C 0.391 176.526 176.094 0.069 0.000 1.051 810 V CA -0.625 61.769 62.300 0.158 0.000 0.893 810 V CB 1.710 33.724 31.823 0.319 0.000 0.999 810 V HN 0.795 nan 8.190 nan 0.000 0.426 811 R N 1.315 121.830 120.500 0.024 0.000 2.144 811 R HA 0.297 4.639 4.340 0.003 0.000 0.195 811 R C 0.187 176.458 176.300 -0.049 0.000 1.077 811 R CA 0.165 56.259 56.100 -0.011 0.000 1.120 811 R CB 0.324 30.628 30.300 0.006 0.000 1.060 811 R HN 0.704 nan 8.270 nan 0.000 0.520 812 E N 0.661 120.843 120.200 -0.031 0.000 2.319 812 E HA 0.066 4.418 4.350 0.003 0.000 0.268 812 E C -0.056 176.513 176.600 -0.052 0.000 1.050 812 E CA -0.134 56.244 56.400 -0.037 0.000 0.878 812 E CB 1.016 30.705 29.700 -0.019 0.000 1.066 812 E HN 0.055 nan 8.360 nan 0.000 0.406 813 D N 1.397 121.765 120.400 -0.053 0.000 2.224 813 D HA -0.117 4.525 4.640 0.003 0.000 0.205 813 D C 0.652 176.929 176.300 -0.039 0.000 0.965 813 D CA 0.898 54.865 54.000 -0.054 0.000 0.852 813 D CB 0.288 41.061 40.800 -0.045 0.000 0.947 813 D HN 0.377 nan 8.370 nan 0.000 0.494 814 E N 0.285 120.467 120.200 -0.031 0.000 2.465 814 E HA 0.176 4.528 4.350 0.003 0.000 0.191 814 E C 0.238 176.821 176.600 -0.028 0.000 1.053 814 E CA -0.156 56.228 56.400 -0.025 0.000 0.869 814 E CB 0.378 30.067 29.700 -0.018 0.000 0.977 814 E HN 0.102 nan 8.360 nan 0.000 0.483 815 A N 1.358 124.157 122.820 -0.034 0.000 2.388 815 A HA 0.278 4.600 4.320 0.003 0.000 0.257 815 A C 0.314 177.861 177.584 -0.061 0.000 1.095 815 A CA -0.383 51.633 52.037 -0.036 0.000 0.791 815 A CB 0.306 19.290 19.000 -0.027 0.000 1.029 815 A HN 0.031 nan 8.150 nan 0.000 0.489 816 I N 3.048 123.583 120.570 -0.057 0.000 2.396 816 I HA 0.107 4.279 4.170 0.003 0.000 0.289 816 I C 0.326 176.368 176.117 -0.126 0.000 1.056 816 I CA 0.192 61.445 61.300 -0.079 0.000 1.365 816 I CB 0.046 38.016 38.000 -0.050 0.000 1.407 816 I HN 0.480 nan 8.210 nan 0.000 0.509 817 L N 8.416 129.506 121.223 -0.221 0.000 2.397 817 L HA 0.278 4.620 4.340 0.003 0.000 0.271 817 L C -1.732 175.011 176.870 -0.212 0.000 1.148 817 L CA -1.595 53.016 54.840 -0.381 0.000 0.825 817 L CB 0.244 41.848 42.059 -0.757 0.000 1.117 817 L HN 0.394 nan 8.230 nan 0.000 0.456 818 P HA 0.119 nan 4.420 nan 0.000 0.272 818 P C -0.847 176.462 177.300 0.015 0.000 1.223 818 P CA -0.214 62.881 63.100 -0.008 0.000 0.784 818 P CB 1.151 32.897 31.700 0.076 0.000 0.923 819 V N 2.522 122.469 119.914 0.054 0.000 2.667 819 V HA 0.493 4.615 4.120 0.003 0.000 0.308 819 V C -0.334 175.862 176.094 0.171 0.000 1.048 819 V CA -0.474 61.878 62.300 0.087 0.000 0.928 819 V CB 1.342 33.190 31.823 0.042 0.000 1.004 819 V HN 0.521 nan 8.190 nan 0.000 0.444 820 F N 2.391 122.351 119.950 0.016 0.000 2.579 820 F HA 0.470 4.999 4.527 0.002 0.000 0.325 820 F C 0.591 176.401 175.800 0.017 0.000 1.162 820 F CA -0.346 57.662 58.000 0.013 0.000 0.946 820 F CB 1.201 40.210 39.000 0.015 0.000 1.211 820 F HN 0.801 nan 8.300 nan 0.000 0.447 821 E N 4.605 124.649 120.200 -0.260 0.000 2.360 821 E HA -0.318 4.034 4.350 0.003 0.000 0.238 821 E C 0.331 176.939 176.600 0.013 0.000 1.186 821 E CA 1.101 57.416 56.400 -0.142 0.000 0.719 821 E CB -1.045 28.614 29.700 -0.068 0.000 1.236 821 E HN 0.953 nan 8.360 nan 0.000 0.386 822 E N -2.581 117.627 120.200 0.014 0.000 3.975 822 E HA -0.253 4.099 4.350 0.003 0.000 0.342 822 E C 0.211 176.851 176.600 0.066 0.000 0.677 822 E CA 1.687 58.106 56.400 0.031 0.000 1.238 822 E CB -0.482 29.228 29.700 0.018 0.000 1.665 822 E HN 0.383 nan 8.360 nan 0.000 0.429 823 K N 0.181 120.649 120.400 0.113 0.000 2.280 823 K HA 0.654 4.976 4.320 0.003 0.000 0.234 823 K C -0.105 176.580 176.600 0.143 0.000 1.028 823 K CA -0.761 55.602 56.287 0.127 0.000 0.882 823 K CB 1.337 33.926 32.500 0.148 0.000 1.194 823 K HN -0.084 nan 8.250 nan 0.000 0.458 824 I N 2.586 123.234 120.570 0.130 0.000 2.339 824 I HA 0.331 4.503 4.170 0.003 0.000 0.290 824 I C -0.611 175.623 176.117 0.195 0.000 0.994 824 I CA -0.526 60.850 61.300 0.127 0.000 1.191 824 I CB 0.974 38.999 38.000 0.042 0.000 1.343 824 I HN 0.315 nan 8.210 nan 0.000 0.458 825 I N 5.715 126.426 120.570 0.234 0.000 2.439 825 I HA 0.512 4.684 4.170 0.003 0.000 0.285 825 I C 0.205 176.563 176.117 0.401 0.000 1.021 825 I CA -0.347 61.110 61.300 0.262 0.000 1.091 825 I CB 1.930 40.021 38.000 0.152 0.000 1.242 825 I HN 0.601 nan 8.210 nan 0.000 0.439 826 G N 5.383 114.417 108.800 0.389 0.000 2.524 826 G HA2 0.545 4.507 3.960 0.003 0.000 0.310 826 G HA3 0.545 4.507 3.960 0.003 0.000 0.310 826 G C -1.108 173.914 174.900 0.204 0.000 1.279 826 G CA -0.606 44.604 45.100 0.183 0.000 0.974 826 G HN 0.363 nan 8.290 nan 0.000 0.484 827 K N 1.337 121.696 120.400 -0.068 0.000 2.265 827 K HA 0.444 4.766 4.320 0.003 0.000 0.267 827 K C -0.762 175.789 176.600 -0.083 0.000 0.994 827 K CA -0.551 55.685 56.287 -0.085 0.000 0.860 827 K CB 2.367 34.544 32.500 -0.540 0.000 1.099 827 K HN 0.233 nan 8.250 nan 0.000 0.448 828 V N 3.541 123.443 119.914 -0.020 0.000 2.439 828 V HA 0.262 4.384 4.120 0.003 0.000 0.282 828 V C -0.022 175.890 176.094 -0.303 0.000 1.039 828 V CA -0.521 61.639 62.300 -0.234 0.000 0.913 828 V CB 1.459 33.150 31.823 -0.221 0.000 0.983 828 V HN 0.630 nan 8.190 nan 0.000 0.460 829 E N 3.359 123.430 120.200 -0.215 0.000 2.256 829 E HA 0.311 4.663 4.350 0.003 0.000 0.268 829 E C -0.797 175.826 176.600 0.039 0.000 0.877 829 E CA -0.782 55.564 56.400 -0.090 0.000 0.757 829 E CB 2.597 32.311 29.700 0.024 0.000 1.183 829 E HN 0.547 nan 8.360 nan 0.000 0.418 830 K N 2.430 122.860 120.400 0.051 0.000 2.298 830 K HA 0.212 4.534 4.320 0.003 0.000 0.280 830 K C -0.397 176.145 176.600 -0.097 0.000 1.032 830 K CA -0.333 55.928 56.287 -0.044 0.000 0.958 830 K CB 0.807 33.268 32.500 -0.065 0.000 0.978 830 K HN 0.215 nan 8.250 nan 0.000 0.472 831 V N 4.857 124.678 119.914 -0.154 0.000 2.555 831 V HA 0.065 4.187 4.120 0.003 0.000 0.286 831 V C 0.316 176.357 176.094 -0.089 0.000 1.044 831 V CA -0.011 62.231 62.300 -0.097 0.000 1.026 831 V CB 1.074 32.841 31.823 -0.094 0.000 0.981 831 V HN 0.832 nan 8.190 nan 0.000 0.480 832 D N 0.000 120.367 120.400 -0.056 0.000 6.856 832 D HA 0.000 4.642 4.640 0.003 0.000 0.175 832 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 832 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 832 D HN 0.000 nan 8.370 nan 0.000 0.683