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 3hfh_1_A DATA FIRST_RESID 657 DATA SEQUENCE PLGSARXXQF XDXLLERGVS AFSTWEXELH XIVFDPRYLL LNPXERXQVF DATA SEQUENCE DQYVXTRAEE ERREXXNXIX QAXEDFXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSRFXAIEXX XDREALFNEF VAAARXXEXE DSXTRGEXIX SDFFELLSNH DATA SEQUENCE HLDSQSRWSX VXDXVESDPR YXAVDSSSXR EDLFXQYIE 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 657 P HA 0.000 nan 4.420 nan 0.000 0.216 657 P C 0.000 177.305 177.300 0.009 0.000 1.155 657 P CA 0.000 63.106 63.100 0.010 0.000 0.800 657 P CB 0.000 31.703 31.700 0.005 0.000 0.726 658 L N -2.018 119.213 121.223 0.014 0.000 2.349 658 L HA 0.735 5.076 4.340 0.001 0.000 0.275 658 L C 1.468 178.342 176.870 0.006 0.000 1.115 658 L CA 0.018 54.865 54.840 0.012 0.000 0.820 658 L CB 0.816 42.888 42.059 0.022 0.000 1.135 658 L HN 0.245 nan 8.230 nan 0.000 0.445 659 G N 3.277 112.075 108.800 -0.002 0.000 2.843 659 G HA2 -0.350 3.610 3.960 0.001 0.000 0.232 659 G HA3 -0.350 3.610 3.960 0.001 0.000 0.232 659 G C 0.622 175.520 174.900 -0.004 0.000 1.186 659 G CA 1.280 46.376 45.100 -0.007 0.000 0.766 659 G HN 1.020 nan 8.290 nan 0.000 0.647 660 S N -1.861 113.836 115.700 -0.004 0.000 2.568 660 S HA 0.735 5.205 4.470 0.001 0.000 0.293 660 S C 0.994 175.598 174.600 0.007 0.000 1.089 660 S CA 0.351 58.549 58.200 -0.003 0.000 0.945 660 S CB 1.977 65.170 63.200 -0.012 0.000 1.077 660 S HN 1.069 nan 8.310 nan 0.000 0.485 661 A N 1.864 124.689 122.820 0.009 0.000 1.917 661 A HA -0.052 4.269 4.320 0.001 0.000 0.219 661 A C 1.551 179.150 177.584 0.024 0.000 1.182 661 A CA 1.404 53.451 52.037 0.016 0.000 0.633 661 A CB -0.890 18.118 19.000 0.013 0.000 0.819 661 A HN 0.911 nan 8.150 nan 0.000 0.448 671 L N 1.208 122.356 121.223 -0.125 0.000 2.017 671 L HA -0.182 4.158 4.340 0.001 0.000 0.208 671 L C 2.207 179.093 176.870 0.026 0.000 1.073 671 L CA 2.088 56.980 54.840 0.087 0.000 0.745 671 L CB -0.195 41.942 42.059 0.129 0.000 0.894 671 L HN 0.270 nan 8.230 nan 0.000 0.432 672 E N -0.635 119.552 120.200 -0.021 0.000 2.268 672 E HA -0.143 4.207 4.350 0.001 0.000 0.195 672 E C 1.780 178.369 176.600 -0.018 0.000 0.995 672 E CA 0.553 56.944 56.400 -0.014 0.000 0.836 672 E CB 0.084 29.769 29.700 -0.026 0.000 0.763 672 E HN 0.394 nan 8.360 nan 0.000 0.491 673 R N -0.368 120.099 120.500 -0.054 0.000 2.362 673 R HA 0.116 4.456 4.340 0.001 0.000 0.227 673 R C 0.824 177.105 176.300 -0.032 0.000 0.905 673 R CA 0.603 56.673 56.100 -0.050 0.000 1.067 673 R CB 0.961 31.185 30.300 -0.127 0.000 1.078 673 R HN 0.203 nan 8.270 nan 0.000 0.516 674 G N 1.823 110.620 108.800 -0.004 0.000 2.198 674 G HA2 -0.246 3.715 3.960 0.001 0.000 0.257 674 G HA3 -0.246 3.715 3.960 0.001 0.000 0.257 674 G C 0.177 175.106 174.900 0.048 0.000 1.042 674 G CA 0.109 45.232 45.100 0.040 0.000 0.791 674 G HN 0.125 nan 8.290 nan 0.000 0.502 675 V N 0.721 120.653 119.914 0.029 0.000 2.585 675 V HA 0.399 4.520 4.120 0.001 0.000 0.296 675 V C 1.394 177.610 176.094 0.204 0.000 1.035 675 V CA 0.743 63.083 62.300 0.066 0.000 1.084 675 V CB 1.388 33.206 31.823 -0.008 0.000 0.953 675 V HN 0.675 nan 8.190 nan 0.000 0.483 676 S N 3.717 119.516 115.700 0.165 0.000 2.585 676 S HA 0.439 4.909 4.470 0.001 0.000 0.273 676 S C 1.101 175.730 174.600 0.048 0.000 1.339 676 S CA -0.020 58.267 58.200 0.144 0.000 1.028 676 S CB 1.294 64.598 63.200 0.174 0.000 0.906 676 S HN 0.988 nan 8.310 nan 0.000 0.528 677 A N 3.026 125.722 122.820 -0.206 0.000 2.275 677 A HA 0.371 4.691 4.320 0.001 0.000 0.212 677 A C -0.036 177.063 177.584 -0.809 0.000 1.201 677 A CA -0.007 51.661 52.037 -0.614 0.000 0.843 677 A CB -0.263 18.179 19.000 -0.931 0.000 0.873 677 A HN 0.684 nan 8.150 nan 0.000 0.492 678 F N -0.271 119.705 119.950 0.043 0.000 2.523 678 F HA 0.601 5.129 4.527 0.000 0.000 0.322 678 F C 0.346 176.198 175.800 0.086 0.000 1.361 678 F CA -0.250 57.781 58.000 0.052 0.000 1.151 678 F CB 0.687 39.707 39.000 0.033 0.000 1.391 678 F HN 0.016 nan 8.300 nan 0.000 0.566 679 S N -0.433 115.394 115.700 0.211 0.000 2.655 679 S HA 0.579 5.049 4.470 0.001 0.000 0.266 679 S C -0.829 173.931 174.600 0.267 0.000 1.149 679 S CA -0.544 57.789 58.200 0.221 0.000 0.818 679 S CB 1.285 64.616 63.200 0.217 0.000 1.130 679 S HN 0.097 nan 8.310 nan 0.000 0.476 680 T N 2.708 117.410 114.554 0.248 0.000 2.882 680 T HA 0.224 4.574 4.350 0.001 0.000 0.287 680 T C 0.904 175.781 174.700 0.295 0.000 0.992 680 T CA -0.397 61.869 62.100 0.275 0.000 1.076 680 T CB 0.807 69.783 68.868 0.180 0.000 0.961 680 T HN 0.664 nan 8.240 nan 0.000 0.490 681 W N 2.629 123.967 121.300 0.064 0.000 2.304 681 W HA -0.172 4.489 4.660 0.000 0.000 0.315 681 W C 0.441 176.887 176.519 -0.122 0.000 1.233 681 W CA 1.255 58.398 57.345 -0.335 0.000 1.261 681 W CB -0.063 29.050 29.460 -0.579 0.000 1.150 681 W HN 0.685 nan 8.180 nan 0.000 0.494 685 L N 3.556 124.414 121.223 -0.608 0.000 2.085 685 L HA -0.173 4.167 4.340 0.001 0.000 0.218 685 L C 1.555 178.178 176.870 -0.412 0.000 1.080 685 L CA 2.112 56.527 54.840 -0.708 0.000 0.776 685 L CB -0.789 40.861 42.059 -0.680 0.000 0.891 685 L HN 0.347 nan 8.230 nan 0.000 0.437 689 V N 2.886 122.375 119.914 -0.707 0.000 2.867 689 V HA -0.177 3.943 4.120 0.001 0.000 0.260 689 V C 2.014 177.835 176.094 -0.454 0.000 1.099 689 V CA 2.637 64.425 62.300 -0.854 0.000 1.122 689 V CB -0.643 30.854 31.823 -0.545 0.000 0.708 689 V HN 0.624 nan 8.190 nan 0.000 0.490 690 F N -0.777 119.035 119.950 -0.230 0.000 2.695 690 F HA 0.440 4.967 4.527 0.000 0.000 0.303 690 F C 0.518 176.278 175.800 -0.067 0.000 1.091 690 F CA -0.793 57.137 58.000 -0.118 0.000 1.300 690 F CB -0.352 38.592 39.000 -0.094 0.000 1.071 690 F HN 0.108 nan 8.300 nan 0.000 0.578 691 D N 2.579 122.581 120.400 -0.662 0.000 2.249 691 D HA 0.218 4.858 4.640 0.001 0.000 0.246 691 D C -1.792 174.438 176.300 -0.117 0.000 1.114 691 D CA -2.551 51.196 54.000 -0.421 0.000 0.854 691 D CB 1.992 42.423 40.800 -0.615 0.000 1.132 691 D HN -0.134 nan 8.370 nan 0.000 0.461 692 P HA -0.146 nan 4.420 nan 0.000 0.217 692 P C 1.010 178.341 177.300 0.051 0.000 1.148 692 P CA 1.181 64.299 63.100 0.030 0.000 0.834 692 P CB 0.219 31.935 31.700 0.028 0.000 0.783 693 R N -2.411 118.101 120.500 0.020 0.000 2.285 693 R HA -0.115 4.225 4.340 0.001 0.000 0.213 693 R C 2.191 178.579 176.300 0.147 0.000 1.068 693 R CA 0.618 56.749 56.100 0.053 0.000 1.004 693 R CB -0.771 29.523 30.300 -0.010 0.000 0.873 693 R HN 0.290 nan 8.270 nan 0.000 0.467 694 Y N 0.820 121.121 120.300 0.002 0.000 2.352 694 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 694 Y C 1.427 177.443 175.900 0.194 0.000 1.136 694 Y CA 1.179 59.357 58.100 0.130 0.000 1.227 694 Y CB 0.156 38.610 38.460 -0.010 0.000 0.991 694 Y HN -0.020 nan 8.280 nan 0.000 0.545 695 L N -0.072 121.260 121.223 0.181 0.000 2.599 695 L HA -0.052 4.289 4.340 0.001 0.000 0.230 695 L C 1.343 178.233 176.870 0.035 0.000 1.141 695 L CA 0.226 55.128 54.840 0.104 0.000 0.877 695 L CB -0.210 41.916 42.059 0.112 0.000 1.009 695 L HN 0.273 nan 8.230 nan 0.000 0.447 696 L N -0.362 120.889 121.223 0.047 0.000 2.509 696 L HA 0.136 4.476 4.340 0.001 0.000 0.222 696 L C 0.410 177.247 176.870 -0.055 0.000 1.123 696 L CA 0.335 55.186 54.840 0.018 0.000 0.856 696 L CB 0.017 42.111 42.059 0.058 0.000 0.985 696 L HN 0.148 nan 8.230 nan 0.000 0.456 697 L N -0.041 121.101 121.223 -0.135 0.000 2.370 697 L HA 0.377 4.718 4.340 0.001 0.000 0.266 697 L C -0.318 176.404 176.870 -0.246 0.000 1.002 697 L CA -0.743 53.945 54.840 -0.253 0.000 0.818 697 L CB 1.728 43.479 42.059 -0.514 0.000 1.325 697 L HN 0.170 nan 8.230 nan 0.000 0.418 698 N N 1.004 119.580 118.700 -0.207 0.000 2.347 698 N HA 0.346 5.086 4.740 0.001 0.000 0.253 698 N C -2.647 172.720 175.510 -0.239 0.000 1.274 698 N CA -1.296 51.648 53.050 -0.176 0.000 0.941 698 N CB 0.191 38.603 38.487 -0.126 0.000 1.200 698 N HN 0.231 nan 8.380 nan 0.000 0.514 705 V N 1.521 121.407 119.914 -0.048 0.000 2.515 705 V HA -0.164 3.956 4.120 0.001 0.000 0.250 705 V C 1.759 177.991 176.094 0.229 0.000 1.058 705 V CA 2.131 64.470 62.300 0.065 0.000 1.064 705 V CB -0.424 31.413 31.823 0.022 0.000 0.675 705 V HN 0.300 nan 8.190 nan 0.000 0.461 706 F N 1.498 121.504 119.950 0.092 0.000 2.084 706 F HA -0.144 4.384 4.527 0.000 0.000 0.296 706 F C 2.216 178.128 175.800 0.186 0.000 1.111 706 F CA 1.986 60.113 58.000 0.212 0.000 1.224 706 F CB -0.366 38.748 39.000 0.191 0.000 0.991 706 F HN 0.187 nan 8.300 nan 0.000 0.471 707 D N 0.066 120.588 120.400 0.204 0.000 2.133 707 D HA -0.241 4.399 4.640 0.001 0.000 0.195 707 D C 2.092 178.381 176.300 -0.019 0.000 0.997 707 D CA 1.550 55.583 54.000 0.055 0.000 0.840 707 D CB -0.489 40.356 40.800 0.075 0.000 0.947 707 D HN 0.340 nan 8.370 nan 0.000 0.452 708 Q N -0.640 119.175 119.800 0.025 0.000 2.123 708 Q HA -0.140 4.200 4.340 0.001 0.000 0.199 708 Q C 1.995 177.998 176.000 0.005 0.000 0.966 708 Q CA 1.056 56.865 55.803 0.011 0.000 0.845 708 Q CB -0.538 28.219 28.738 0.032 0.000 0.907 708 Q HN 0.491 nan 8.270 nan 0.000 0.439 709 Y N -0.639 119.607 120.300 -0.090 0.000 2.293 709 Y HA 0.035 4.586 4.550 0.000 0.000 0.291 709 Y C 0.469 176.245 175.900 -0.207 0.000 1.137 709 Y CA 0.557 58.591 58.100 -0.109 0.000 1.202 709 Y CB 0.055 38.482 38.460 -0.056 0.000 0.990 709 Y HN -0.062 nan 8.280 nan 0.000 0.537 713 R N 1.327 121.615 120.500 -0.354 0.000 2.090 713 R HA 0.224 4.564 4.340 0.001 0.000 0.228 713 R C 2.415 178.562 176.300 -0.254 0.000 1.110 713 R CA 1.515 57.395 56.100 -0.367 0.000 0.973 713 R CB -0.232 29.688 30.300 -0.633 0.000 0.869 713 R HN 0.334 nan 8.270 nan 0.000 0.440 714 A N 1.062 123.705 122.820 -0.295 0.000 1.898 714 A HA -0.170 4.150 4.320 0.001 0.000 0.216 714 A C 1.846 179.410 177.584 -0.032 0.000 1.181 714 A CA 1.498 53.429 52.037 -0.176 0.000 0.620 714 A CB -0.373 18.475 19.000 -0.253 0.000 0.819 714 A HN 0.448 nan 8.150 nan 0.000 0.442 715 E N -0.339 119.821 120.200 -0.067 0.000 2.110 715 E HA -0.194 4.156 4.350 0.001 0.000 0.193 715 E C 1.981 178.566 176.600 -0.026 0.000 0.988 715 E CA 1.274 57.655 56.400 -0.032 0.000 0.804 715 E CB -0.169 29.506 29.700 -0.042 0.000 0.745 715 E HN 0.728 nan 8.360 nan 0.000 0.458 716 E N 0.615 120.785 120.200 -0.049 0.000 2.110 716 E HA -0.218 4.132 4.350 0.001 0.000 0.193 716 E C 2.035 178.627 176.600 -0.012 0.000 0.988 716 E CA 0.958 57.337 56.400 -0.036 0.000 0.804 716 E CB 0.065 29.731 29.700 -0.056 0.000 0.745 716 E HN 0.243 nan 8.360 nan 0.000 0.458 717 E N 0.755 120.958 120.200 0.004 0.000 2.051 717 E HA -0.161 4.189 4.350 0.001 0.000 0.189 717 E C 2.159 178.784 176.600 0.042 0.000 0.979 717 E CA 0.486 56.909 56.400 0.039 0.000 0.803 717 E CB 0.109 29.867 29.700 0.097 0.000 0.761 717 E HN 0.003 nan 8.360 nan 0.000 0.451 718 R N 0.258 120.792 120.500 0.057 0.000 2.112 718 R HA -0.180 4.160 4.340 0.001 0.000 0.242 718 R C 2.557 178.868 176.300 0.019 0.000 1.137 718 R CA 2.108 58.233 56.100 0.041 0.000 0.944 718 R CB -0.056 30.272 30.300 0.046 0.000 0.857 718 R HN 0.102 nan 8.270 nan 0.000 0.435 719 R N 0.267 120.774 120.500 0.012 0.000 2.073 719 R HA -0.057 4.284 4.340 0.001 0.000 0.229 719 R C 1.175 177.477 176.300 0.004 0.000 1.120 719 R CA 0.596 56.700 56.100 0.005 0.000 0.967 719 R CB -0.292 30.008 30.300 -0.000 0.000 0.862 719 R HN 0.387 nan 8.270 nan 0.000 0.436 731 D N -0.330 120.101 120.400 0.051 0.000 2.323 731 D HA 0.113 4.753 4.640 0.001 0.000 0.218 731 D C 0.653 177.007 176.300 0.089 0.000 0.973 731 D CA 0.111 54.141 54.000 0.051 0.000 0.890 731 D CB 0.033 40.870 40.800 0.061 0.000 1.011 731 D HN 0.134 nan 8.370 nan 0.000 0.499 759 R N 0.587 121.183 120.500 0.159 0.000 2.310 759 R HA 0.449 4.789 4.340 0.001 0.000 0.202 759 R C 0.501 176.975 176.300 0.290 0.000 0.933 759 R CA 0.253 56.459 56.100 0.175 0.000 1.054 759 R CB -0.138 30.257 30.300 0.158 0.000 0.985 759 R HN 0.536 nan 8.270 nan 0.000 0.489 763 I N 2.622 123.043 120.570 -0.248 0.000 2.529 763 I HA 0.338 4.508 4.170 0.001 0.000 0.284 763 I C 0.707 176.650 176.117 -0.291 0.000 1.082 763 I CA 0.135 61.252 61.300 -0.305 0.000 1.406 763 I CB 0.378 38.077 38.000 -0.501 0.000 1.405 763 I HN 0.426 nan 8.210 nan 0.000 0.548 769 R N 1.405 121.814 120.500 -0.152 0.000 2.404 769 R HA 0.299 4.639 4.340 0.001 0.000 0.236 769 R C 0.866 177.232 176.300 0.110 0.000 1.044 769 R CA 0.789 56.753 56.100 -0.226 0.000 1.133 769 R CB 0.126 30.157 30.300 -0.448 0.000 1.142 769 R HN 0.078 nan 8.270 nan 0.000 0.512 770 E N -0.165 120.116 120.200 0.136 0.000 2.467 770 E HA 0.144 4.494 4.350 0.001 0.000 0.213 770 E C 1.173 177.912 176.600 0.233 0.000 0.823 770 E CA 0.382 56.925 56.400 0.238 0.000 1.233 770 E CB 0.573 30.359 29.700 0.143 0.000 1.233 770 E HN 0.434 nan 8.360 nan 0.000 0.585 771 A N 0.790 123.700 122.820 0.149 0.000 2.216 771 A HA -0.059 4.262 4.320 0.001 0.000 0.214 771 A C 1.730 179.418 177.584 0.173 0.000 1.160 771 A CA 0.833 52.949 52.037 0.131 0.000 0.725 771 A CB -0.046 19.001 19.000 0.078 0.000 0.784 771 A HN 0.070 nan 8.150 nan 0.000 0.472 772 L N -3.061 118.317 121.223 0.259 0.000 2.349 772 L HA 0.287 4.628 4.340 0.001 0.000 0.200 772 L C 1.843 178.991 176.870 0.463 0.000 1.064 772 L CA 0.957 56.017 54.840 0.366 0.000 0.821 772 L CB -0.986 41.344 42.059 0.452 0.000 1.027 772 L HN 0.467 nan 8.230 nan 0.000 0.476 773 F N 0.463 120.671 119.950 0.430 0.000 2.494 773 F HA -0.159 4.368 4.527 0.000 0.000 0.298 773 F C 1.666 177.581 175.800 0.192 0.000 1.106 773 F CA 1.082 59.259 58.000 0.294 0.000 1.452 773 F CB 0.040 39.231 39.000 0.318 0.000 1.085 773 F HN 0.198 nan 8.300 nan 0.000 0.569 774 N N -0.206 118.651 118.700 0.263 0.000 2.205 774 N HA -0.042 4.698 4.740 0.001 0.000 0.201 774 N C 1.699 177.258 175.510 0.082 0.000 1.128 774 N CA 0.271 53.399 53.050 0.130 0.000 0.867 774 N CB -0.131 38.456 38.487 0.167 0.000 0.996 774 N HN 0.502 nan 8.380 nan 0.000 0.503 775 E N 0.225 120.502 120.200 0.128 0.000 2.046 775 E HA -0.108 4.243 4.350 0.001 0.000 0.190 775 E C 1.373 178.037 176.600 0.106 0.000 0.982 775 E CA 0.615 57.083 56.400 0.114 0.000 0.800 775 E CB -0.032 29.759 29.700 0.151 0.000 0.756 775 E HN 0.293 nan 8.360 nan 0.000 0.449 776 F N 0.764 120.664 119.950 -0.084 0.000 2.074 776 F HA -0.155 4.373 4.527 0.000 0.000 0.293 776 F C 2.275 177.975 175.800 -0.166 0.000 1.116 776 F CA 0.985 58.900 58.000 -0.142 0.000 1.212 776 F CB -0.061 38.803 39.000 -0.226 0.000 0.998 776 F HN -0.151 nan 8.300 nan 0.000 0.471 777 V N 0.589 120.297 119.914 -0.343 0.000 2.343 777 V HA -0.281 3.840 4.120 0.001 0.000 0.247 777 V C 2.357 178.291 176.094 -0.268 0.000 1.051 777 V CA 1.806 63.853 62.300 -0.421 0.000 1.036 777 V CB -1.118 30.492 31.823 -0.356 0.000 0.654 777 V HN 0.468 nan 8.190 nan 0.000 0.451 778 A N -1.200 121.530 122.820 -0.150 0.000 2.259 778 A HA 0.470 4.791 4.320 0.001 0.000 0.208 778 A C 1.790 179.320 177.584 -0.089 0.000 1.201 778 A CA 1.072 53.054 52.037 -0.092 0.000 0.824 778 A CB -0.282 18.698 19.000 -0.033 0.000 0.838 778 A HN 0.556 nan 8.150 nan 0.000 0.485 779 A N -1.895 120.844 122.820 -0.134 0.000 2.390 779 A HA 0.628 4.948 4.320 0.001 0.000 0.225 779 A C 1.798 179.273 177.584 -0.182 0.000 1.232 779 A CA 0.901 52.874 52.037 -0.107 0.000 0.964 779 A CB -0.137 18.842 19.000 -0.034 0.000 1.064 779 A HN 0.768 nan 8.150 nan 0.000 0.525 780 A N 0.128 122.744 122.820 -0.339 0.000 2.081 780 A HA 0.282 4.602 4.320 0.001 0.000 0.214 780 A C 1.444 178.875 177.584 -0.254 0.000 1.158 780 A CA 0.073 51.866 52.037 -0.406 0.000 0.724 780 A CB -0.012 18.511 19.000 -0.796 0.000 0.826 780 A HN 0.443 nan 8.150 nan 0.000 0.463 787 D N 1.464 121.845 120.400 -0.032 0.000 2.178 787 D HA 0.019 4.660 4.640 0.001 0.000 0.201 787 D C 0.644 176.925 176.300 -0.032 0.000 0.980 787 D CA 1.090 55.072 54.000 -0.030 0.000 0.842 787 D CB 0.038 40.819 40.800 -0.032 0.000 0.948 787 D HN 0.009 nan 8.370 nan 0.000 0.472 791 R N 2.034 122.517 120.500 -0.029 0.000 2.153 791 R HA 0.457 4.797 4.340 0.001 0.000 0.218 791 R C 2.313 178.589 176.300 -0.040 0.000 1.072 791 R CA 1.786 57.868 56.100 -0.029 0.000 0.990 791 R CB -1.067 29.217 30.300 -0.027 0.000 0.889 791 R HN 0.579 nan 8.270 nan 0.000 0.452 792 G N 0.466 109.239 108.800 -0.046 0.000 2.604 792 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 792 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 792 G C 0.166 175.023 174.900 -0.072 0.000 1.265 792 G CA 0.466 45.531 45.100 -0.058 0.000 0.804 792 G HN 0.409 nan 8.290 nan 0.000 0.579 798 D N 0.783 121.194 120.400 0.019 0.000 2.219 798 D HA 0.071 4.712 4.640 0.001 0.000 0.205 798 D C 1.338 177.721 176.300 0.138 0.000 0.970 798 D CA 0.881 54.925 54.000 0.072 0.000 0.851 798 D CB -0.066 40.775 40.800 0.068 0.000 0.943 798 D HN 0.368 nan 8.370 nan 0.000 0.488 799 F N 0.355 120.305 119.950 -0.000 0.000 2.234 799 F HA -0.081 4.447 4.527 0.000 0.000 0.296 799 F C 1.844 177.747 175.800 0.172 0.000 1.089 799 F CA 0.678 58.722 58.000 0.075 0.000 1.343 799 F CB -0.069 38.953 39.000 0.036 0.000 1.040 799 F HN -0.209 nan 8.300 nan 0.000 0.498 800 F N 0.987 120.884 119.950 -0.089 0.000 2.113 800 F HA -0.113 4.414 4.527 0.000 0.000 0.297 800 F C 2.634 178.249 175.800 -0.308 0.000 1.103 800 F CA 1.386 59.188 58.000 -0.329 0.000 1.248 800 F CB -1.344 37.589 39.000 -0.111 0.000 0.999 800 F HN 0.093 nan 8.300 nan 0.000 0.475 801 E N 0.341 120.589 120.200 0.080 0.000 2.110 801 E HA -0.227 4.124 4.350 0.001 0.000 0.193 801 E C 2.294 178.883 176.600 -0.019 0.000 0.988 801 E CA 0.910 57.328 56.400 0.031 0.000 0.804 801 E CB -0.274 29.456 29.700 0.050 0.000 0.745 801 E HN 0.254 nan 8.360 nan 0.000 0.458 802 L N 1.190 122.389 121.223 -0.039 0.000 2.012 802 L HA -0.203 4.137 4.340 0.001 0.000 0.210 802 L C 2.176 178.993 176.870 -0.088 0.000 1.073 802 L CA 1.650 56.462 54.840 -0.048 0.000 0.748 802 L CB -0.683 41.336 42.059 -0.066 0.000 0.891 802 L HN 0.185 nan 8.230 nan 0.000 0.431 803 L N -0.443 120.608 121.223 -0.286 0.000 2.046 803 L HA -0.174 4.166 4.340 0.001 0.000 0.208 803 L C 2.598 179.410 176.870 -0.096 0.000 1.077 803 L CA 1.469 56.124 54.840 -0.307 0.000 0.747 803 L CB -0.836 40.807 42.059 -0.693 0.000 0.896 803 L HN 0.559 nan 8.230 nan 0.000 0.432 804 S N -1.058 114.565 115.700 -0.129 0.000 2.547 804 S HA -0.146 4.324 4.470 0.001 0.000 0.235 804 S C 1.322 175.925 174.600 0.005 0.000 0.980 804 S CA 1.126 59.345 58.200 0.032 0.000 0.941 804 S CB -0.784 62.451 63.200 0.058 0.000 0.763 804 S HN 0.504 nan 8.310 nan 0.000 0.532 805 N N 0.480 119.204 118.700 0.040 0.000 2.494 805 N HA 0.040 4.780 4.740 0.001 0.000 0.182 805 N C 0.299 175.704 175.510 -0.174 0.000 1.076 805 N CA 0.477 53.504 53.050 -0.038 0.000 0.908 805 N CB 0.067 38.555 38.487 0.001 0.000 0.967 805 N HN 0.575 nan 8.380 nan 0.000 0.449 806 H N -0.876 118.135 119.070 -0.099 0.000 2.651 806 H HA 0.222 4.779 4.556 0.001 0.000 0.353 806 H C -0.660 174.592 175.328 -0.127 0.000 1.178 806 H CA -0.625 55.383 56.048 -0.067 0.000 1.224 806 H CB 1.043 30.823 29.762 0.029 0.000 1.702 806 H HN 0.085 nan 8.280 nan 0.000 0.550 807 H N 1.242 120.417 119.070 0.176 0.000 2.761 807 H HA 0.302 4.859 4.556 0.001 0.000 0.284 807 H C -0.382 175.035 175.328 0.147 0.000 1.105 807 H CA -0.133 55.989 56.048 0.124 0.000 1.352 807 H CB 0.129 29.934 29.762 0.071 0.000 1.423 807 H HN 0.138 nan 8.280 nan 0.000 0.464 808 L N 3.117 124.470 121.223 0.216 0.000 2.370 808 L HA 0.468 4.808 4.340 0.001 0.000 0.266 808 L C -0.511 176.404 176.870 0.075 0.000 1.002 808 L CA -0.888 54.067 54.840 0.191 0.000 0.818 808 L CB 1.995 44.219 42.059 0.275 0.000 1.325 808 L HN 0.706 nan 8.230 nan 0.000 0.418 809 D N -1.165 119.264 120.400 0.049 0.000 2.895 809 D HA 0.267 4.907 4.640 0.001 0.000 0.320 809 D C 0.256 176.531 176.300 -0.042 0.000 1.249 809 D CA -0.540 53.446 54.000 -0.024 0.000 0.997 809 D CB 0.759 41.562 40.800 0.004 0.000 1.430 809 D HN 0.161 nan 8.370 nan 0.000 0.558 810 S N -1.168 114.501 115.700 -0.051 0.000 2.382 810 S HA -0.147 4.324 4.470 0.001 0.000 0.228 810 S C 1.574 176.181 174.600 0.011 0.000 1.027 810 S CA 1.258 59.431 58.200 -0.045 0.000 0.991 810 S CB -0.356 62.818 63.200 -0.045 0.000 0.823 810 S HN 0.418 nan 8.310 nan 0.000 0.469 811 Q N 1.452 121.271 119.800 0.033 0.000 2.291 811 Q HA 0.171 4.512 4.340 0.001 0.000 0.205 811 Q C 0.657 176.722 176.000 0.110 0.000 0.970 811 Q CA 0.221 56.060 55.803 0.061 0.000 0.876 811 Q CB -0.221 28.546 28.738 0.049 0.000 0.935 811 Q HN 0.278 nan 8.270 nan 0.000 0.455 812 S N 0.873 116.660 115.700 0.145 0.000 2.558 812 S HA 0.081 4.551 4.470 0.001 0.000 0.291 812 S C -0.150 174.675 174.600 0.374 0.000 1.306 812 S CA 0.260 58.620 58.200 0.266 0.000 1.056 812 S CB 0.295 63.712 63.200 0.363 0.000 0.836 812 S HN 0.203 nan 8.310 nan 0.000 0.504 813 R N 1.626 122.323 120.500 0.329 0.000 2.476 813 R HA 0.164 4.505 4.340 0.001 0.000 0.305 813 R C 0.703 177.096 176.300 0.154 0.000 0.965 813 R CA -0.670 55.600 56.100 0.283 0.000 0.867 813 R CB 0.954 31.344 30.300 0.150 0.000 1.176 813 R HN 0.857 nan 8.270 nan 0.000 0.447 814 W N 3.634 124.867 121.300 -0.112 0.000 2.331 814 W HA -0.178 4.483 4.660 0.001 0.000 0.291 814 W C -0.254 176.118 176.519 -0.244 0.000 1.214 814 W CA 1.200 58.242 57.345 -0.505 0.000 1.228 814 W CB 0.222 29.488 29.460 -0.323 0.000 1.135 814 W HN 0.513 nan 8.180 nan 0.000 0.537 822 E N 1.398 121.186 120.200 -0.686 0.000 2.274 822 E HA -0.060 4.291 4.350 0.001 0.000 0.194 822 E C 1.683 177.995 176.600 -0.481 0.000 0.996 822 E CA 1.559 57.341 56.400 -1.029 0.000 0.840 822 E CB -0.058 29.260 29.700 -0.636 0.000 0.772 822 E HN 0.556 nan 8.360 nan 0.000 0.491 823 S N 0.891 116.440 115.700 -0.253 0.000 2.406 823 S HA -0.099 4.372 4.470 0.001 0.000 0.228 823 S C 0.707 175.288 174.600 -0.033 0.000 1.020 823 S CA 0.645 58.784 58.200 -0.101 0.000 0.965 823 S CB -0.284 62.875 63.200 -0.068 0.000 0.798 823 S HN 0.399 nan 8.310 nan 0.000 0.488 824 D N 1.384 121.763 120.400 -0.034 0.000 2.455 824 D HA 0.046 4.686 4.640 0.001 0.000 0.241 824 D C -1.935 174.448 176.300 0.138 0.000 1.138 824 D CA -1.542 52.490 54.000 0.053 0.000 0.877 824 D CB 1.201 42.037 40.800 0.061 0.000 1.187 824 D HN -0.010 nan 8.370 nan 0.000 0.451 825 P HA -0.017 nan 4.420 nan 0.000 0.220 825 P C 1.019 178.411 177.300 0.152 0.000 1.148 825 P CA 0.853 64.026 63.100 0.123 0.000 0.803 825 P CB 0.246 31.993 31.700 0.079 0.000 0.782 826 R N -2.409 118.194 120.500 0.173 0.000 2.280 826 R HA -0.015 4.326 4.340 0.001 0.000 0.207 826 R C 1.047 177.547 176.300 0.333 0.000 1.043 826 R CA 0.319 56.538 56.100 0.198 0.000 1.006 826 R CB -0.411 29.987 30.300 0.165 0.000 0.885 826 R HN 0.310 nan 8.270 nan 0.000 0.467 830 V N 3.983 123.813 119.914 -0.140 0.000 2.397 830 V HA 0.164 4.285 4.120 0.001 0.000 0.262 830 V C 0.987 176.947 176.094 -0.223 0.000 1.047 830 V CA 0.749 62.900 62.300 -0.248 0.000 1.003 830 V CB 0.716 32.251 31.823 -0.480 0.000 1.037 830 V HN 0.631 nan 8.190 nan 0.000 0.480 831 D N 2.896 123.204 120.400 -0.154 0.000 2.349 831 D HA -0.053 4.587 4.640 0.001 0.000 0.224 831 D C 0.648 176.884 176.300 -0.108 0.000 1.029 831 D CA 0.168 54.103 54.000 -0.108 0.000 0.879 831 D CB 0.219 40.976 40.800 -0.072 0.000 0.906 831 D HN 0.535 nan 8.370 nan 0.000 0.528 832 S N -0.680 114.932 115.700 -0.147 0.000 2.594 832 S HA 0.305 4.775 4.470 0.001 0.000 0.322 832 S C 0.774 175.294 174.600 -0.133 0.000 1.085 832 S CA -0.711 57.417 58.200 -0.120 0.000 1.116 832 S CB 1.623 64.754 63.200 -0.116 0.000 0.979 832 S HN -0.005 nan 8.310 nan 0.000 0.465 833 S N 2.856 118.512 115.700 -0.072 0.000 2.402 833 S HA -0.117 4.353 4.470 0.001 0.000 0.233 833 S C 1.385 175.974 174.600 -0.019 0.000 1.030 833 S CA 1.507 59.695 58.200 -0.019 0.000 1.003 833 S CB -0.458 62.768 63.200 0.044 0.000 0.813 833 S HN 0.992 nan 8.310 nan 0.000 0.477 837 E N 1.778 121.636 120.200 -0.571 0.000 2.049 837 E HA -0.229 4.121 4.350 0.001 0.000 0.198 837 E C 0.685 177.103 176.600 -0.303 0.000 1.007 837 E CA 2.134 58.105 56.400 -0.714 0.000 0.809 837 E CB 0.038 29.509 29.700 -0.382 0.000 0.749 837 E HN 0.166 nan 8.360 nan 0.000 0.450 838 D N 0.421 120.714 120.400 -0.180 0.000 2.116 838 D HA -0.199 4.442 4.640 0.001 0.000 0.193 838 D C 2.126 178.418 176.300 -0.014 0.000 0.998 838 D CA 0.942 54.896 54.000 -0.078 0.000 0.836 838 D CB -0.380 40.379 40.800 -0.069 0.000 0.951 838 D HN 0.218 nan 8.370 nan 0.000 0.449 839 L N -0.386 120.834 121.223 -0.006 0.000 2.012 839 L HA -0.115 4.225 4.340 0.001 0.000 0.210 839 L C 1.469 178.532 176.870 0.320 0.000 1.073 839 L CA 0.401 55.378 54.840 0.228 0.000 0.748 839 L CB -0.457 41.746 42.059 0.240 0.000 0.891 839 L HN 0.025 nan 8.230 nan 0.000 0.431 843 Y N 1.230 121.325 120.300 -0.343 0.000 2.497 843 Y HA -0.029 4.522 4.550 0.001 0.000 0.292 843 Y C 1.581 177.222 175.900 -0.433 0.000 1.137 843 Y CA 1.076 58.834 58.100 -0.571 0.000 1.285 843 Y CB 0.489 38.499 38.460 -0.750 0.000 0.991 843 Y HN 0.106 nan 8.280 nan 0.000 0.556 844 I N 0.155 120.453 120.570 -0.454 0.000 3.968 844 I HA 0.023 4.193 4.170 0.001 0.000 0.328 844 I C 0.977 176.916 176.117 -0.297 0.000 1.290 844 I CA 0.250 61.277 61.300 -0.456 0.000 1.163 844 I CB -1.005 36.653 38.000 -0.569 0.000 1.024 844 I HN 0.255 nan 8.210 nan 0.000 0.413 845 E N 0.000 120.057 120.200 -0.239 0.000 2.725 845 E HA 0.000 4.350 4.350 0.001 0.000 0.291 845 E CA 0.000 56.308 56.400 -0.154 0.000 0.976 845 E CB 0.000 29.637 29.700 -0.106 0.000 0.812 845 E HN 0.000 nan 8.360 nan 0.000 0.440