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_A 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 0.000 174.994 174.990 0.006 0.000 1.270 750 C CA 0.000 59.021 59.018 0.005 0.000 1.963 750 C CB 0.000 27.742 27.740 0.004 0.000 2.134 751 D N 1.373 121.777 120.400 0.007 0.000 2.934 751 D HA 0.698 5.343 4.640 0.008 0.000 0.230 751 D C -0.687 175.619 176.300 0.011 0.000 1.204 751 D CA 0.516 54.521 54.000 0.008 0.000 0.873 751 D CB 2.145 42.949 40.800 0.007 0.000 1.645 751 D HN 0.380 nan 8.370 nan 0.000 0.502 752 S N 1.386 117.095 115.700 0.014 0.000 2.579 752 S HA 0.775 5.250 4.470 0.008 0.000 0.272 752 S C -0.876 173.739 174.600 0.025 0.000 1.141 752 S CA -0.844 57.368 58.200 0.019 0.000 0.843 752 S CB 0.969 64.181 63.200 0.020 0.000 1.122 752 S HN 0.373 nan 8.310 nan 0.000 0.468 753 I N 1.150 121.740 120.570 0.033 0.000 2.603 753 I HA 0.499 4.673 4.170 0.008 0.000 0.300 753 I C -0.862 175.290 176.117 0.058 0.000 1.017 753 I CA -1.407 59.919 61.300 0.044 0.000 1.098 753 I CB 2.220 40.246 38.000 0.044 0.000 1.279 753 I HN 0.472 nan 8.210 nan 0.000 0.437 754 V N 5.671 125.626 119.914 0.068 0.000 2.385 754 V HA 0.255 4.380 4.120 0.008 0.000 0.269 754 V C 0.050 176.214 176.094 0.116 0.000 1.043 754 V CA -0.553 61.795 62.300 0.079 0.000 0.906 754 V CB 1.199 33.064 31.823 0.070 0.000 0.995 754 V HN 0.369 nan 8.190 nan 0.000 0.467 755 V N 4.440 124.438 119.914 0.139 0.000 2.435 755 V HA 0.858 4.983 4.120 0.008 0.000 0.290 755 V C 0.324 176.552 176.094 0.223 0.000 1.030 755 V CA -0.257 62.179 62.300 0.227 0.000 0.881 755 V CB 1.510 33.506 31.823 0.288 0.000 0.983 755 V HN 1.020 nan 8.190 nan 0.000 0.445 756 A N 5.144 128.122 122.820 0.264 0.000 2.455 756 A HA 0.912 5.237 4.320 0.008 0.000 0.300 756 A C -1.331 176.408 177.584 0.258 0.000 1.040 756 A CA -0.581 51.538 52.037 0.137 0.000 0.697 756 A CB 1.537 20.538 19.000 0.002 0.000 1.265 756 A HN 1.091 nan 8.150 nan 0.000 0.407 757 Y N -0.716 119.664 120.300 0.134 0.000 2.512 757 Y HA 0.768 5.324 4.550 0.009 0.000 0.348 757 Y C -1.527 174.371 175.900 -0.003 0.000 0.990 757 Y CA -1.551 56.665 58.100 0.193 0.000 1.033 757 Y CB 1.014 39.752 38.460 0.463 0.000 1.259 757 Y HN 0.509 nan 8.280 nan 0.000 0.461 758 Y N 3.501 124.005 120.300 0.340 0.000 2.383 758 Y HA 0.344 4.899 4.550 0.008 0.000 0.344 758 Y C -0.686 175.408 175.900 0.324 0.000 0.986 758 Y CA -0.687 57.560 58.100 0.245 0.000 1.175 758 Y CB 0.651 39.144 38.460 0.054 0.000 1.152 758 Y HN 0.694 nan 8.280 nan 0.000 0.511 759 F N 2.443 122.635 119.950 0.403 0.000 2.408 759 F HA 0.321 4.853 4.527 0.008 0.000 0.344 759 F C 0.505 176.391 175.800 0.142 0.000 1.112 759 F CA -1.126 57.035 58.000 0.268 0.000 1.096 759 F CB 0.584 39.789 39.000 0.341 0.000 1.129 759 F HN 0.699 nan 8.300 nan 0.000 0.486 760 C N 5.315 124.152 119.300 -0.771 0.000 3.472 760 C HA -0.067 4.398 4.460 0.008 0.000 0.265 760 C C 1.531 176.453 174.990 -0.113 0.000 1.476 760 C CA 0.953 59.703 59.018 -0.447 0.000 1.990 760 C CB -2.709 24.710 27.740 -0.536 0.000 1.312 760 C HN 1.446 nan 8.230 nan 0.000 0.580 761 G N -1.136 107.645 108.800 -0.032 0.000 2.784 761 G HA2 -0.172 3.793 3.960 0.008 0.000 0.204 761 G HA3 -0.172 3.793 3.960 0.008 0.000 0.204 761 G C -0.152 174.793 174.900 0.075 0.000 1.300 761 G CA -0.036 45.072 45.100 0.014 0.000 0.863 761 G HN 0.700 nan 8.290 nan 0.000 0.541 762 E N 2.238 122.513 120.200 0.126 0.000 3.715 762 E HA -0.053 4.302 4.350 0.008 0.000 0.296 762 E C -1.412 175.280 176.600 0.153 0.000 0.773 762 E CA 0.626 57.117 56.400 0.152 0.000 1.017 762 E CB 0.946 30.797 29.700 0.251 0.000 0.914 762 E HN 0.460 nan 8.360 nan 0.000 0.552 763 P HA 0.075 nan 4.420 nan 0.000 0.245 763 P C 0.272 177.659 177.300 0.145 0.000 1.199 763 P CA 0.449 63.627 63.100 0.130 0.000 0.807 763 P CB 0.399 32.133 31.700 0.058 0.000 1.002 764 I N 3.590 124.171 120.570 0.018 0.000 2.352 764 I HA 0.242 4.417 4.170 0.008 0.000 0.290 764 I C -1.919 174.036 176.117 -0.271 0.000 1.036 764 I CA -2.410 58.833 61.300 -0.096 0.000 1.336 764 I CB 0.781 38.682 38.000 -0.165 0.000 1.407 764 I HN -0.087 nan 8.210 nan 0.000 0.497 765 P HA 0.230 nan 4.420 nan 0.000 0.279 765 P C -1.512 175.367 177.300 -0.701 0.000 1.276 765 P CA -0.336 62.389 63.100 -0.624 0.000 0.801 765 P CB 0.597 31.649 31.700 -1.080 0.000 1.127 766 Y N -1.068 118.857 120.300 -0.625 0.000 2.352 766 Y HA 0.468 5.023 4.550 0.008 0.000 0.339 766 Y C 0.905 176.487 175.900 -0.531 0.000 0.992 766 Y CA -0.353 57.379 58.100 -0.612 0.000 1.100 766 Y CB 1.777 39.683 38.460 -0.925 0.000 1.192 766 Y HN 0.365 nan 8.280 nan 0.000 0.458 767 E N 1.384 121.490 120.200 -0.157 0.000 2.312 767 E HA 0.719 5.073 4.350 0.008 0.000 0.267 767 E C -1.329 175.258 176.600 -0.020 0.000 0.894 767 E CA -0.655 55.700 56.400 -0.074 0.000 0.773 767 E CB 2.282 31.945 29.700 -0.061 0.000 1.241 767 E HN 0.647 nan 8.360 nan 0.000 0.432 768 T N 2.420 116.986 114.554 0.021 0.000 2.907 768 T HA 0.273 4.628 4.350 0.008 0.000 0.344 768 T C -1.940 172.787 174.700 0.046 0.000 1.675 768 T CA -0.725 61.392 62.100 0.029 0.000 1.076 768 T CB 0.887 69.775 68.868 0.033 0.000 1.483 768 T HN 0.332 nan 8.240 nan 0.000 0.487 769 L N 3.586 124.829 121.223 0.034 0.000 2.349 769 L HA 0.765 5.110 4.340 0.008 0.000 0.275 769 L C -0.457 176.435 176.870 0.037 0.000 1.115 769 L CA 0.144 55.005 54.840 0.036 0.000 0.820 769 L CB 1.319 43.392 42.059 0.024 0.000 1.135 769 L HN 0.620 nan 8.230 nan 0.000 0.445 770 V N 3.996 123.935 119.914 0.043 0.000 2.789 770 V HA 0.514 4.639 4.120 0.008 0.000 0.311 770 V C -0.344 175.767 176.094 0.029 0.000 1.073 770 V CA -1.028 61.295 62.300 0.038 0.000 0.921 770 V CB 2.069 33.925 31.823 0.056 0.000 1.009 770 V HN 0.504 nan 8.190 nan 0.000 0.426 771 R N 2.359 122.871 120.500 0.020 0.000 2.210 771 R HA 0.618 4.963 4.340 0.008 0.000 0.338 771 R C 0.649 176.956 176.300 0.012 0.000 1.062 771 R CA 0.605 56.714 56.100 0.015 0.000 0.902 771 R CB 0.750 31.056 30.300 0.010 0.000 1.050 771 R HN 1.177 nan 8.270 nan 0.000 0.461 772 G N 2.667 111.474 108.800 0.012 0.000 2.414 772 G HA2 -0.091 3.874 3.960 0.008 0.000 0.191 772 G HA3 -0.091 3.874 3.960 0.008 0.000 0.191 772 G C 0.379 175.282 174.900 0.006 0.000 1.082 772 G CA -0.064 45.040 45.100 0.007 0.000 0.785 772 G HN 0.660 nan 8.290 nan 0.000 0.484 773 R N -2.008 118.497 120.500 0.007 0.000 3.928 773 R HA -0.164 4.181 4.340 0.008 0.000 0.417 773 R C 0.614 176.915 176.300 0.002 0.000 0.647 773 R CA 2.616 58.719 56.100 0.005 0.000 1.610 773 R CB -1.475 28.826 30.300 0.003 0.000 2.164 773 R HN 2.215 nan 8.270 nan 0.000 0.406 774 A N 0.307 123.126 122.820 -0.001 0.000 2.498 774 A HA 0.711 5.036 4.320 0.008 0.000 0.298 774 A C -0.873 176.705 177.584 -0.011 0.000 1.075 774 A CA -0.138 51.893 52.037 -0.010 0.000 0.714 774 A CB 2.492 21.484 19.000 -0.014 0.000 1.299 774 A HN 0.177 nan 8.150 nan 0.000 0.407 775 V N 1.156 121.053 119.914 -0.028 0.000 2.789 775 V HA 0.721 4.845 4.120 0.008 0.000 0.311 775 V C 0.365 176.416 176.094 -0.072 0.000 1.073 775 V CA -0.134 62.148 62.300 -0.029 0.000 0.921 775 V CB 2.083 33.906 31.823 -0.000 0.000 1.009 775 V HN 1.208 nan 8.190 nan 0.000 0.426 776 T N 1.073 115.597 114.554 -0.049 0.000 2.943 776 T HA 0.474 4.829 4.350 0.008 0.000 0.284 776 T C 0.891 175.553 174.700 -0.064 0.000 1.015 776 T CA -0.485 61.571 62.100 -0.073 0.000 1.042 776 T CB 1.516 70.357 68.868 -0.045 0.000 1.055 776 T HN 0.438 nan 8.240 nan 0.000 0.500 777 L N 2.364 123.522 121.223 -0.108 0.000 2.081 777 L HA 0.108 4.453 4.340 0.008 0.000 0.212 777 L C 2.377 179.243 176.870 -0.006 0.000 1.080 777 L CA 2.624 57.415 54.840 -0.081 0.000 0.754 777 L CB -1.218 40.767 42.059 -0.124 0.000 0.893 777 L HN 0.977 nan 8.230 nan 0.000 0.433 778 G N -1.777 107.006 108.800 -0.027 0.000 2.402 778 G HA2 -0.238 3.727 3.960 0.008 0.000 0.216 778 G HA3 -0.238 3.727 3.960 0.008 0.000 0.216 778 G C 1.464 176.369 174.900 0.008 0.000 1.162 778 G CA 0.634 45.722 45.100 -0.019 0.000 0.777 778 G HN 0.518 nan 8.290 nan 0.000 0.539 779 Q N -0.843 118.970 119.800 0.021 0.000 2.096 779 Q HA -0.109 4.236 4.340 0.008 0.000 0.204 779 Q C 2.165 178.202 176.000 0.061 0.000 0.982 779 Q CA 1.415 57.235 55.803 0.029 0.000 0.850 779 Q CB -0.277 28.479 28.738 0.030 0.000 0.901 779 Q HN 0.552 nan 8.270 nan 0.000 0.422 780 F N 1.468 121.389 119.950 -0.048 0.000 2.075 780 F HA -0.195 4.338 4.527 0.009 0.000 0.297 780 F C 1.863 177.647 175.800 -0.027 0.000 1.113 780 F CA 1.493 59.489 58.000 -0.007 0.000 1.218 780 F CB 0.044 39.065 39.000 0.035 0.000 0.984 780 F HN -0.160 nan 8.300 nan 0.000 0.472 781 K N 0.213 120.666 120.400 0.088 0.000 2.160 781 K HA -0.244 4.081 4.320 0.008 0.000 0.206 781 K C 1.834 178.363 176.600 -0.118 0.000 1.047 781 K CA 1.935 58.206 56.287 -0.027 0.000 0.930 781 K CB -0.344 32.144 32.500 -0.020 0.000 0.720 781 K HN 0.421 nan 8.250 nan 0.000 0.450 782 E N 0.469 120.611 120.200 -0.096 0.000 2.401 782 E HA -0.116 4.239 4.350 0.008 0.000 0.199 782 E C 1.497 178.009 176.600 -0.146 0.000 1.023 782 E CA 0.512 56.857 56.400 -0.092 0.000 0.859 782 E CB 0.068 29.736 29.700 -0.053 0.000 0.780 782 E HN 0.290 nan 8.360 nan 0.000 0.523 783 L N 0.304 121.376 121.223 -0.251 0.000 2.307 783 L HA 0.012 4.357 4.340 0.008 0.000 0.211 783 L C 0.429 177.104 176.870 -0.324 0.000 1.099 783 L CA -0.210 54.473 54.840 -0.262 0.000 0.816 783 L CB 0.009 41.888 42.059 -0.300 0.000 0.952 783 L HN 0.095 nan 8.230 nan 0.000 0.455 784 L N 0.667 121.639 121.223 -0.419 0.000 2.456 784 L HA -0.001 4.344 4.340 0.008 0.000 0.272 784 L C 1.657 178.347 176.870 -0.300 0.000 1.189 784 L CA 0.816 55.388 54.840 -0.447 0.000 0.846 784 L CB 0.657 42.519 42.059 -0.328 0.000 1.111 784 L HN 0.225 nan 8.230 nan 0.000 0.475 785 T N -0.752 113.574 114.554 -0.380 0.000 3.044 785 T HA 0.099 4.454 4.350 0.008 0.000 0.255 785 T C 0.779 175.378 174.700 -0.168 0.000 1.073 785 T CA 0.111 62.052 62.100 -0.266 0.000 1.125 785 T CB 0.259 68.939 68.868 -0.314 0.000 0.908 785 T HN 0.253 nan 8.240 nan 0.000 0.480 786 K N 1.988 122.297 120.400 -0.151 0.000 2.156 786 K HA 0.510 4.835 4.320 0.008 0.000 0.254 786 K C -0.227 176.474 176.600 0.168 0.000 0.950 786 K CA -0.827 55.477 56.287 0.030 0.000 0.849 786 K CB 1.683 34.252 32.500 0.115 0.000 1.100 786 K HN 0.426 nan 8.250 nan 0.000 0.434 787 K N 0.270 120.756 120.400 0.142 0.000 2.090 787 K HA 0.822 5.147 4.320 0.008 0.000 0.249 787 K C 0.169 176.845 176.600 0.126 0.000 0.995 787 K CA -0.734 55.636 56.287 0.139 0.000 0.914 787 K CB 1.207 33.744 32.500 0.062 0.000 1.057 787 K HN 0.589 nan 8.250 nan 0.000 0.462 788 G N -0.292 108.533 108.800 0.042 0.000 2.325 788 G HA2 0.009 3.974 3.960 0.008 0.000 0.285 788 G HA3 0.009 3.974 3.960 0.008 0.000 0.285 788 G C -1.528 173.216 174.900 -0.260 0.000 1.303 788 G CA -0.418 44.585 45.100 -0.162 0.000 0.970 788 G HN 0.663 nan 8.290 nan 0.000 0.490 789 S N -0.324 115.105 115.700 -0.452 0.000 2.429 789 S HA 0.812 5.287 4.470 0.008 0.000 0.302 789 S C -0.992 173.244 174.600 -0.607 0.000 1.115 789 S CA -0.460 57.529 58.200 -0.351 0.000 1.095 789 S CB 0.265 63.343 63.200 -0.204 0.000 0.987 789 S HN 0.646 nan 8.310 nan 0.000 0.474 790 Y N 2.332 122.528 120.300 -0.174 0.000 2.602 790 Y HA 0.603 5.157 4.550 0.007 0.000 0.342 790 Y C 0.533 176.120 175.900 -0.522 0.000 1.029 790 Y CA -1.139 56.714 58.100 -0.411 0.000 1.080 790 Y CB 1.483 39.569 38.460 -0.622 0.000 1.284 790 Y HN 0.502 nan 8.280 nan 0.000 0.485 791 R N 0.689 120.941 120.500 -0.413 0.000 2.664 791 R HA 0.528 4.873 4.340 0.008 0.000 0.286 791 R C -1.896 173.826 176.300 -0.963 0.000 0.967 791 R CA -1.054 54.708 56.100 -0.563 0.000 0.933 791 R CB 1.499 31.530 30.300 -0.449 0.000 1.146 791 R HN 0.580 nan 8.270 nan 0.000 0.468 792 Y N 1.424 121.285 120.300 -0.731 0.000 2.326 792 Y HA 0.353 4.908 4.550 0.008 0.000 0.331 792 Y C -0.765 174.562 175.900 -0.955 0.000 0.962 792 Y CA -0.902 56.757 58.100 -0.735 0.000 1.167 792 Y CB 1.045 39.285 38.460 -0.367 0.000 1.148 792 Y HN 0.415 nan 8.280 nan 0.000 0.463 793 Y N 2.576 122.564 120.300 -0.521 0.000 2.468 793 Y HA 0.711 5.265 4.550 0.007 0.000 0.342 793 Y C -0.961 174.541 175.900 -0.664 0.000 1.021 793 Y CA -1.717 56.137 58.100 -0.411 0.000 1.079 793 Y CB 1.415 39.717 38.460 -0.263 0.000 1.226 793 Y HN 0.374 nan 8.280 nan 0.000 0.460 794 F N 0.798 120.919 119.950 0.286 0.000 2.556 794 F HA 0.433 4.964 4.527 0.007 0.000 0.314 794 F C -0.004 175.981 175.800 0.308 0.000 1.106 794 F CA -1.456 56.689 58.000 0.241 0.000 0.911 794 F CB 1.845 40.877 39.000 0.053 0.000 1.190 794 F HN 0.272 nan 8.300 nan 0.000 0.448 795 K N 2.843 123.505 120.400 0.437 0.000 2.436 795 K HA 0.254 4.579 4.320 0.008 0.000 0.275 795 K C -0.479 176.139 176.600 0.029 0.000 0.999 795 K CA 0.129 56.359 56.287 -0.093 0.000 0.980 795 K CB 0.646 32.902 32.500 -0.407 0.000 0.919 795 K HN 0.686 nan 8.250 nan 0.000 0.484 796 K N 2.301 122.694 120.400 -0.011 0.000 2.569 796 K HA 0.124 4.449 4.320 0.008 0.000 0.259 796 K C -1.206 175.496 176.600 0.169 0.000 0.932 796 K CA -0.766 55.619 56.287 0.163 0.000 0.833 796 K CB 1.342 33.907 32.500 0.109 0.000 1.340 796 K HN 0.384 nan 8.250 nan 0.000 0.429 797 V N 0.265 120.318 119.914 0.231 0.000 2.649 797 V HA 0.702 4.826 4.120 0.008 0.000 0.292 797 V C -0.204 175.949 176.094 0.100 0.000 1.055 797 V CA -0.285 62.112 62.300 0.162 0.000 1.023 797 V CB 1.237 33.117 31.823 0.094 0.000 0.992 797 V HN 0.714 nan 8.190 nan 0.000 0.480 798 S N 1.559 117.318 115.700 0.097 0.000 2.616 798 S HA 0.273 4.747 4.470 0.008 0.000 0.276 798 S C 0.318 174.997 174.600 0.132 0.000 1.159 798 S CA -0.086 58.182 58.200 0.113 0.000 1.000 798 S CB 1.507 64.782 63.200 0.126 0.000 1.117 798 S HN 1.047 nan 8.310 nan 0.000 0.464 799 D N 3.534 123.994 120.400 0.098 0.000 2.312 799 D HA -0.130 4.515 4.640 0.008 0.000 0.211 799 D C 0.854 177.192 176.300 0.063 0.000 0.964 799 D CA 0.623 54.666 54.000 0.070 0.000 0.877 799 D CB -0.021 40.804 40.800 0.042 0.000 0.924 799 D HN 0.879 nan 8.370 nan 0.000 0.515 800 E N -0.483 119.771 120.200 0.091 0.000 2.403 800 E HA 0.168 4.523 4.350 0.008 0.000 0.188 800 E C -0.595 175.896 176.600 -0.182 0.000 1.056 800 E CA -0.428 55.962 56.400 -0.018 0.000 0.892 800 E CB -0.224 29.465 29.700 -0.018 0.000 1.049 800 E HN 0.117 nan 8.360 nan 0.000 0.465 801 F N 0.934 120.885 119.950 0.000 0.000 2.556 801 F HA 0.225 4.755 4.527 0.006 0.000 0.314 801 F C 0.808 176.604 175.800 -0.006 0.000 1.106 801 F CA -1.080 56.917 58.000 -0.006 0.000 0.911 801 F CB 1.961 40.954 39.000 -0.012 0.000 1.190 801 F HN -0.182 nan 8.300 nan 0.000 0.448 802 D N 1.332 121.803 120.400 0.118 0.000 2.351 802 D HA -0.090 4.555 4.640 0.008 0.000 0.216 802 D C 0.746 177.083 176.300 0.062 0.000 0.968 802 D CA 1.164 55.195 54.000 0.052 0.000 0.899 802 D CB 0.189 41.005 40.800 0.027 0.000 0.907 802 D HN 0.318 nan 8.370 nan 0.000 0.514 803 C N -0.034 119.318 119.300 0.088 0.000 2.994 803 C HA 0.465 4.929 4.460 0.008 0.000 0.250 803 C C 1.596 176.625 174.990 0.065 0.000 1.814 803 C CA -0.038 59.016 59.018 0.060 0.000 1.730 803 C CB 0.071 27.836 27.740 0.041 0.000 3.258 803 C HN 0.509 nan 8.230 nan 0.000 0.472 804 G N 1.177 110.030 108.800 0.089 0.000 3.757 804 G HA2 -0.245 3.720 3.960 0.008 0.000 0.215 804 G HA3 -0.245 3.720 3.960 0.008 0.000 0.215 804 G C 0.101 175.055 174.900 0.089 0.000 1.411 804 G CA 0.333 45.487 45.100 0.090 0.000 0.896 804 G HN 0.556 nan 8.290 nan 0.000 0.581 805 V N 2.120 122.056 119.914 0.037 0.000 2.904 805 V HA 0.730 4.855 4.120 0.008 0.000 0.305 805 V C 0.989 176.965 176.094 -0.197 0.000 1.067 805 V CA -0.096 62.170 62.300 -0.057 0.000 1.044 805 V CB 1.299 33.006 31.823 -0.194 0.000 1.050 805 V HN 1.631 nan 8.190 nan 0.000 0.475 806 V N -0.646 119.099 119.914 -0.281 0.000 3.078 806 V HA 0.647 4.772 4.120 0.008 0.000 0.311 806 V C -1.062 174.777 176.094 -0.425 0.000 1.138 806 V CA -0.976 61.074 62.300 -0.418 0.000 1.007 806 V CB 2.026 33.567 31.823 -0.470 0.000 1.045 806 V HN 0.571 nan 8.190 nan 0.000 0.432 807 F N 1.566 121.413 119.950 -0.172 0.000 2.421 807 F HA 0.493 5.024 4.527 0.007 0.000 0.358 807 F C 0.743 176.529 175.800 -0.023 0.000 1.115 807 F CA 0.109 58.053 58.000 -0.093 0.000 1.160 807 F CB 1.077 39.982 39.000 -0.157 0.000 1.123 807 F HN 0.765 nan 8.300 nan 0.000 0.508 808 E N 3.683 124.027 120.200 0.241 0.000 2.259 808 E HA 0.092 4.447 4.350 0.008 0.000 0.281 808 E C -0.506 176.290 176.600 0.325 0.000 1.027 808 E CA -0.569 55.965 56.400 0.223 0.000 0.838 808 E CB 0.816 30.622 29.700 0.177 0.000 1.066 808 E HN 0.644 nan 8.360 nan 0.000 0.401 809 E N 3.069 123.456 120.200 0.313 0.000 2.313 809 E HA 0.246 4.601 4.350 0.008 0.000 0.276 809 E C -1.332 175.359 176.600 0.152 0.000 1.031 809 E CA -0.580 55.955 56.400 0.225 0.000 0.857 809 E CB 1.080 30.911 29.700 0.219 0.000 1.040 809 E HN 0.250 nan 8.360 nan 0.000 0.408 810 V N 5.270 125.262 119.914 0.131 0.000 2.588 810 V HA 0.310 4.435 4.120 0.008 0.000 0.304 810 V C 0.308 176.446 176.094 0.073 0.000 1.042 810 V CA -0.588 61.790 62.300 0.131 0.000 0.877 810 V CB 1.700 33.650 31.823 0.211 0.000 0.996 810 V HN 0.785 nan 8.190 nan 0.000 0.425 811 R N 0.964 121.489 120.500 0.041 0.000 2.310 811 R HA 0.282 4.627 4.340 0.008 0.000 0.199 811 R C 0.234 176.529 176.300 -0.009 0.000 0.891 811 R CA 0.111 56.229 56.100 0.031 0.000 1.060 811 R CB 0.553 30.878 30.300 0.041 0.000 1.188 811 R HN 0.615 nan 8.270 nan 0.000 0.607 812 E N 1.198 121.391 120.200 -0.012 0.000 2.249 812 E HA 0.052 4.407 4.350 0.008 0.000 0.280 812 E C -0.425 176.150 176.600 -0.043 0.000 1.016 812 E CA -0.090 56.297 56.400 -0.020 0.000 0.830 812 E CB 1.525 31.221 29.700 -0.008 0.000 1.081 812 E HN 0.082 nan 8.360 nan 0.000 0.395 813 D N 1.338 121.711 120.400 -0.044 0.000 2.264 813 D HA -0.119 4.526 4.640 0.008 0.000 0.208 813 D C 0.896 177.172 176.300 -0.040 0.000 0.966 813 D CA 0.869 54.837 54.000 -0.052 0.000 0.864 813 D CB 0.316 41.092 40.800 -0.039 0.000 0.933 813 D HN 0.309 nan 8.370 nan 0.000 0.499 814 E N 0.231 120.413 120.200 -0.030 0.000 2.502 814 E HA 0.164 4.519 4.350 0.008 0.000 0.194 814 E C 0.481 177.064 176.600 -0.029 0.000 1.062 814 E CA -0.033 56.352 56.400 -0.024 0.000 0.867 814 E CB -0.040 29.650 29.700 -0.016 0.000 0.888 814 E HN 0.214 nan 8.360 nan 0.000 0.510 815 A N 1.183 123.980 122.820 -0.038 0.000 2.386 815 A HA 0.298 4.623 4.320 0.008 0.000 0.248 815 A C 0.225 177.769 177.584 -0.066 0.000 1.082 815 A CA -0.316 51.695 52.037 -0.044 0.000 0.789 815 A CB 0.386 19.362 19.000 -0.041 0.000 1.025 815 A HN 0.012 nan 8.150 nan 0.000 0.490 816 I N 1.900 122.433 120.570 -0.061 0.000 2.353 816 I HA 0.203 4.378 4.170 0.008 0.000 0.293 816 I C 0.190 176.232 176.117 -0.124 0.000 0.992 816 I CA -0.168 61.084 61.300 -0.080 0.000 1.268 816 I CB 0.879 38.849 38.000 -0.050 0.000 1.387 816 I HN 0.493 nan 8.210 nan 0.000 0.478 817 L N 7.998 129.096 121.223 -0.209 0.000 2.380 817 L HA 0.271 4.616 4.340 0.008 0.000 0.273 817 L C -1.743 175.011 176.870 -0.193 0.000 1.138 817 L CA -1.577 53.050 54.840 -0.355 0.000 0.832 817 L CB 0.412 42.066 42.059 -0.675 0.000 1.124 817 L HN 0.364 nan 8.230 nan 0.000 0.454 818 P HA 0.079 nan 4.420 nan 0.000 0.269 818 P C -0.750 176.571 177.300 0.034 0.000 1.215 818 P CA -0.177 62.923 63.100 0.001 0.000 0.780 818 P CB 1.159 32.903 31.700 0.073 0.000 0.898 819 V N 3.232 123.189 119.914 0.071 0.000 2.581 819 V HA 0.479 4.604 4.120 0.008 0.000 0.303 819 V C -0.410 175.798 176.094 0.190 0.000 1.041 819 V CA -0.451 61.917 62.300 0.113 0.000 0.907 819 V CB 1.376 33.237 31.823 0.063 0.000 0.994 819 V HN 0.519 nan 8.190 nan 0.000 0.442 820 F N 2.766 122.747 119.950 0.050 0.000 2.579 820 F HA 0.538 5.069 4.527 0.007 0.000 0.325 820 F C 0.474 176.304 175.800 0.050 0.000 1.162 820 F CA -0.443 57.586 58.000 0.048 0.000 0.946 820 F CB 1.335 40.372 39.000 0.063 0.000 1.211 820 F HN 0.726 nan 8.300 nan 0.000 0.447 821 E N 4.470 124.466 120.200 -0.338 0.000 2.328 821 E HA -0.303 4.052 4.350 0.008 0.000 0.233 821 E C 0.391 176.988 176.600 -0.004 0.000 1.219 821 E CA 1.436 57.714 56.400 -0.202 0.000 0.717 821 E CB -0.873 28.717 29.700 -0.183 0.000 1.210 821 E HN 0.911 nan 8.360 nan 0.000 0.381 822 E N -3.186 117.020 120.200 0.009 0.000 3.975 822 E HA -0.294 4.060 4.350 0.008 0.000 0.342 822 E C 0.055 176.700 176.600 0.075 0.000 0.677 822 E CA 1.637 58.058 56.400 0.034 0.000 1.238 822 E CB -0.672 29.038 29.700 0.017 0.000 1.665 822 E HN 0.402 nan 8.360 nan 0.000 0.429 823 K N 0.316 120.792 120.400 0.127 0.000 2.245 823 K HA 0.682 5.007 4.320 0.008 0.000 0.234 823 K C -0.053 176.655 176.600 0.180 0.000 1.021 823 K CA -0.687 55.692 56.287 0.153 0.000 0.898 823 K CB 1.338 33.947 32.500 0.181 0.000 1.163 823 K HN -0.070 nan 8.250 nan 0.000 0.459 824 I N 2.200 122.876 120.570 0.177 0.000 2.339 824 I HA 0.336 4.511 4.170 0.008 0.000 0.290 824 I C -0.687 175.602 176.117 0.287 0.000 0.994 824 I CA -0.445 60.973 61.300 0.197 0.000 1.191 824 I CB 0.941 39.024 38.000 0.138 0.000 1.343 824 I HN 0.295 nan 8.210 nan 0.000 0.458 825 I N 5.647 126.422 120.570 0.342 0.000 2.439 825 I HA 0.499 4.674 4.170 0.008 0.000 0.285 825 I C 0.211 176.613 176.117 0.476 0.000 1.021 825 I CA -0.344 61.182 61.300 0.377 0.000 1.091 825 I CB 1.881 40.064 38.000 0.305 0.000 1.242 825 I HN 0.617 nan 8.210 nan 0.000 0.439 826 G N 5.119 114.184 108.800 0.443 0.000 2.482 826 G HA2 0.617 4.582 3.960 0.008 0.000 0.317 826 G HA3 0.617 4.582 3.960 0.008 0.000 0.317 826 G C -1.089 173.884 174.900 0.122 0.000 1.241 826 G CA -0.652 44.526 45.100 0.131 0.000 0.967 826 G HN 0.458 nan 8.290 nan 0.000 0.482 827 K N 0.883 121.170 120.400 -0.187 0.000 2.235 827 K HA 0.497 4.822 4.320 0.008 0.000 0.266 827 K C -0.790 175.722 176.600 -0.146 0.000 0.980 827 K CA -0.610 55.602 56.287 -0.126 0.000 0.849 827 K CB 2.546 34.794 32.500 -0.420 0.000 1.098 827 K HN 0.210 nan 8.250 nan 0.000 0.445 828 V N 3.842 123.700 119.914 -0.094 0.000 2.370 828 V HA 0.226 4.351 4.120 0.008 0.000 0.279 828 V C -0.194 175.663 176.094 -0.396 0.000 1.029 828 V CA -0.639 61.473 62.300 -0.313 0.000 0.870 828 V CB 1.210 32.844 31.823 -0.314 0.000 0.984 828 V HN 0.688 nan 8.190 nan 0.000 0.451 829 E N 3.894 123.907 120.200 -0.312 0.000 2.222 829 E HA 0.358 4.712 4.350 0.008 0.000 0.267 829 E C -0.629 175.998 176.600 0.045 0.000 0.884 829 E CA -0.902 55.415 56.400 -0.138 0.000 0.764 829 E CB 2.716 32.420 29.700 0.007 0.000 1.169 829 E HN 0.777 nan 8.360 nan 0.000 0.413 830 K N 0.099 120.563 120.400 0.108 0.000 2.249 830 K HA 0.335 4.660 4.320 0.008 0.000 0.280 830 K C -0.297 176.255 176.600 -0.080 0.000 1.033 830 K CA -0.630 55.691 56.287 0.055 0.000 0.946 830 K CB 0.828 33.340 32.500 0.020 0.000 1.005 830 K HN 0.083 nan 8.250 nan 0.000 0.469 831 V N 4.531 124.348 119.914 -0.162 0.000 2.403 831 V HA -0.040 4.084 4.120 0.008 0.000 0.265 831 V C 0.564 176.596 176.094 -0.104 0.000 1.034 831 V CA -0.069 62.164 62.300 -0.112 0.000 1.036 831 V CB 0.018 31.769 31.823 -0.119 0.000 1.032 831 V HN 0.871 nan 8.190 nan 0.000 0.478 832 D N 0.000 120.360 120.400 -0.066 0.000 6.856 832 D HA 0.000 4.645 4.640 0.008 0.000 0.175 832 D CA 0.000 53.967 54.000 -0.054 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