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 1ko6_1_C DATA FIRST_RESID 713 DATA SEQUENCE HPAGIILTKV GYYTIPSMDD LAKITNXXXE CIVSDFTIGR KGYGSIYFEG DATA SEQUENCE DVNLTNLNLD DIVHIRRKEV VVYLDDNQKP PVGEGLNRKA EVTLDGVWPT DATA SEQUENCE DKTSRCLIKS PDRLADINYE GRLEAVSRKQ GAQFKEYRPE TGSWVFKVSH DATA SEQUENCE F 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 713 H HA 0.000 nan 4.556 nan 0.000 0.296 713 H C 0.000 175.315 175.328 -0.022 0.000 0.993 713 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 713 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 714 P HA -0.327 nan 4.420 nan 0.000 0.225 714 P C -0.115 176.970 177.300 -0.360 0.000 0.859 714 P CA 3.243 65.985 63.100 -0.598 0.000 1.075 714 P CB -0.143 31.127 31.700 -0.716 0.000 0.699 715 A N -1.020 121.602 122.820 -0.330 0.000 3.173 715 A HA 0.532 4.851 4.320 -0.001 0.000 0.304 715 A C 0.776 178.336 177.584 -0.040 0.000 1.318 715 A CA 0.020 51.986 52.037 -0.118 0.000 1.069 715 A CB -1.062 17.897 19.000 -0.069 0.000 1.147 715 A HN 0.388 nan 8.150 nan 0.000 0.547 716 G N 1.024 109.798 108.800 -0.043 0.000 2.089 716 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.250 716 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.250 716 G C -0.128 174.788 174.900 0.027 0.000 0.772 716 G CA 0.733 45.832 45.100 -0.001 0.000 1.141 716 G HN 0.698 nan 8.290 nan 0.000 0.356 717 I N 1.668 122.301 120.570 0.104 0.000 2.466 717 I HA 0.414 4.583 4.170 -0.001 0.000 0.289 717 I C 0.200 176.320 176.117 0.006 0.000 1.026 717 I CA -0.939 60.386 61.300 0.041 0.000 1.078 717 I CB 1.835 39.860 38.000 0.041 0.000 1.249 717 I HN 0.094 nan 8.210 nan 0.000 0.429 718 I N 7.326 127.871 120.570 -0.042 0.000 2.378 718 I HA 0.447 4.617 4.170 -0.001 0.000 0.291 718 I C -1.045 175.016 176.117 -0.092 0.000 0.992 718 I CA -0.706 60.559 61.300 -0.059 0.000 1.154 718 I CB 1.944 39.908 38.000 -0.060 0.000 1.315 718 I HN 0.321 nan 8.210 nan 0.000 0.448 719 L N 5.969 127.137 121.223 -0.092 0.000 2.752 719 L HA 0.341 4.681 4.340 -0.001 0.000 0.257 719 L C -0.148 176.668 176.870 -0.091 0.000 0.968 719 L CA 0.326 55.101 54.840 -0.109 0.000 0.953 719 L CB 1.565 43.589 42.059 -0.060 0.000 1.286 719 L HN 0.624 nan 8.230 nan 0.000 0.443 720 T N 0.430 114.911 114.554 -0.121 0.000 2.969 720 T HA 0.176 4.526 4.350 -0.001 0.000 0.258 720 T C 0.255 174.903 174.700 -0.086 0.000 0.962 720 T CA -0.375 61.677 62.100 -0.081 0.000 0.903 720 T CB 0.201 69.028 68.868 -0.068 0.000 1.177 720 T HN 0.373 nan 8.240 nan 0.000 0.511 721 K N 3.530 123.823 120.400 -0.177 0.000 2.491 721 K HA 0.209 4.529 4.320 -0.001 0.000 0.279 721 K C 0.608 177.209 176.600 0.001 0.000 1.026 721 K CA -0.098 56.090 56.287 -0.164 0.000 1.070 721 K CB 0.610 32.834 32.500 -0.459 0.000 0.887 721 K HN 0.273 nan 8.250 nan 0.000 0.481 722 V N 0.108 120.048 119.914 0.043 0.000 2.843 722 V HA 0.362 4.481 4.120 -0.001 0.000 0.305 722 V C 1.213 177.409 176.094 0.170 0.000 1.065 722 V CA 0.870 63.225 62.300 0.091 0.000 1.116 722 V CB 0.538 32.404 31.823 0.071 0.000 0.968 722 V HN 1.075 nan 8.190 nan 0.000 0.487 723 G N 2.829 111.736 108.800 0.179 0.000 2.308 723 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.221 723 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.221 723 G C -0.029 174.966 174.900 0.158 0.000 1.032 723 G CA 0.311 45.521 45.100 0.183 0.000 0.623 723 G HN 0.999 nan 8.290 nan 0.000 0.506 724 Y N 0.698 120.983 120.300 -0.025 0.000 2.307 724 Y HA 0.588 5.138 4.550 -0.001 0.000 0.324 724 Y C 0.665 176.554 175.900 -0.018 0.000 1.238 724 Y CA -0.101 57.927 58.100 -0.120 0.000 1.280 724 Y CB 0.934 39.296 38.460 -0.163 0.000 1.248 724 Y HN 0.546 nan 8.280 nan 0.000 0.508 725 Y N -1.523 118.832 120.300 0.092 0.000 2.705 725 Y HA 0.796 5.346 4.550 -0.001 0.000 0.332 725 Y C -1.143 174.775 175.900 0.031 0.000 1.221 725 Y CA -1.633 56.495 58.100 0.047 0.000 1.059 725 Y CB 1.105 39.571 38.460 0.010 0.000 1.298 725 Y HN 0.522 nan 8.280 nan 0.000 0.459 726 T N -0.406 114.365 114.554 0.363 0.000 2.894 726 T HA 0.785 5.135 4.350 -0.001 0.000 0.309 726 T C -1.365 173.479 174.700 0.240 0.000 1.208 726 T CA -0.703 61.538 62.100 0.236 0.000 1.016 726 T CB 1.693 70.753 68.868 0.320 0.000 1.192 726 T HN 0.784 nan 8.240 nan 0.000 0.491 727 I N 3.027 123.682 120.570 0.141 0.000 2.439 727 I HA 0.391 4.560 4.170 -0.001 0.000 0.283 727 I C -2.394 173.830 176.117 0.178 0.000 1.023 727 I CA -2.584 58.796 61.300 0.133 0.000 1.100 727 I CB 2.483 40.545 38.000 0.104 0.000 1.238 727 I HN 0.457 nan 8.210 nan 0.000 0.445 728 P HA 0.083 nan 4.420 nan 0.000 0.272 728 P C -0.000 177.395 177.300 0.159 0.000 1.223 728 P CA -0.172 63.017 63.100 0.148 0.000 0.784 728 P CB 0.901 32.676 31.700 0.125 0.000 0.923 729 S N 2.414 118.179 115.700 0.109 0.000 2.549 729 S HA -0.040 4.429 4.470 -0.001 0.000 0.278 729 S C 1.770 176.413 174.600 0.072 0.000 1.344 729 S CA -0.382 57.876 58.200 0.095 0.000 1.025 729 S CB -0.172 63.062 63.200 0.056 0.000 0.851 729 S HN 0.330 nan 8.310 nan 0.000 0.530 730 M N 1.167 120.786 119.600 0.031 0.000 2.108 730 M HA -0.151 4.329 4.480 -0.001 0.000 0.257 730 M C 1.408 177.650 176.300 -0.097 0.000 1.071 730 M CA 1.648 56.891 55.300 -0.094 0.000 1.093 730 M CB -1.851 30.656 32.600 -0.155 0.000 1.345 730 M HN 0.746 nan 8.290 nan 0.000 0.403 731 D N 0.974 121.367 120.400 -0.012 0.000 2.173 731 D HA -0.179 4.461 4.640 -0.001 0.000 0.205 731 D C 1.544 177.892 176.300 0.080 0.000 1.002 731 D CA 1.596 55.622 54.000 0.043 0.000 0.881 731 D CB -0.588 40.236 40.800 0.041 0.000 1.062 731 D HN 0.302 nan 8.370 nan 0.000 0.459 732 D N 0.369 120.809 120.400 0.066 0.000 2.200 732 D HA -0.194 4.446 4.640 -0.001 0.000 0.192 732 D C 1.984 178.339 176.300 0.091 0.000 1.008 732 D CA 0.571 54.614 54.000 0.072 0.000 0.872 732 D CB -0.403 40.437 40.800 0.066 0.000 0.923 732 D HN 0.244 nan 8.370 nan 0.000 0.447 733 L N 0.330 121.611 121.223 0.096 0.000 2.814 733 L HA -0.110 4.230 4.340 -0.001 0.000 0.248 733 L C 1.917 178.923 176.870 0.226 0.000 1.169 733 L CA -0.040 54.868 54.840 0.113 0.000 0.872 733 L CB -0.278 41.822 42.059 0.069 0.000 1.029 733 L HN 0.018 nan 8.230 nan 0.000 0.452 734 A N 0.795 123.756 122.820 0.234 0.000 1.997 734 A HA -0.038 4.281 4.320 -0.001 0.000 0.214 734 A C 1.966 179.586 177.584 0.060 0.000 1.458 734 A CA 0.218 52.379 52.037 0.207 0.000 0.692 734 A CB -0.139 19.028 19.000 0.279 0.000 1.145 734 A HN 0.390 nan 8.150 nan 0.000 0.515 735 K N -0.081 120.356 120.400 0.061 0.000 2.633 735 K HA -0.041 4.278 4.320 -0.001 0.000 0.193 735 K C 1.143 177.759 176.600 0.026 0.000 1.033 735 K CA 1.259 57.565 56.287 0.031 0.000 0.980 735 K CB -0.272 32.248 32.500 0.033 0.000 0.800 735 K HN 0.369 nan 8.250 nan 0.000 0.493 736 I N 1.414 122.005 120.570 0.034 0.000 3.172 736 I HA 0.063 4.233 4.170 -0.001 0.000 0.278 736 I C 0.921 177.041 176.117 0.005 0.000 1.174 736 I CA 0.681 61.996 61.300 0.024 0.000 1.445 736 I CB -0.275 37.745 38.000 0.034 0.000 1.175 736 I HN 0.270 nan 8.210 nan 0.000 0.447 737 T N 1.854 116.408 114.554 0.000 0.000 2.860 737 T HA 0.427 4.777 4.350 -0.001 0.000 0.299 737 T C 0.212 174.890 174.700 -0.037 0.000 1.045 737 T CA -0.205 61.877 62.100 -0.029 0.000 1.071 737 T CB 0.021 68.852 68.868 -0.062 0.000 0.985 737 T HN 0.386 nan 8.240 nan 0.000 0.537 743 C N 1.185 120.454 119.300 -0.052 0.000 2.476 743 C HA 0.347 4.806 4.460 -0.001 0.000 0.258 743 C C -0.938 174.006 174.990 -0.076 0.000 1.019 743 C CA -0.358 58.627 59.018 -0.055 0.000 0.800 743 C CB -1.219 26.489 27.740 -0.055 0.000 1.734 743 C HN 0.476 nan 8.230 nan 0.000 0.737 744 I N 2.106 122.641 120.570 -0.058 0.000 2.352 744 I HA 0.406 4.576 4.170 -0.001 0.000 0.290 744 I C 0.018 176.110 176.117 -0.042 0.000 1.036 744 I CA 0.269 61.532 61.300 -0.062 0.000 1.336 744 I CB 1.307 39.283 38.000 -0.040 0.000 1.407 744 I HN 0.157 nan 8.210 nan 0.000 0.497 745 V N 7.288 127.171 119.914 -0.053 0.000 2.482 745 V HA 0.355 4.474 4.120 -0.001 0.000 0.295 745 V C 0.276 176.393 176.094 0.038 0.000 1.026 745 V CA -0.341 61.959 62.300 0.000 0.000 0.856 745 V CB 2.099 33.931 31.823 0.014 0.000 1.001 745 V HN 0.885 nan 8.190 nan 0.000 0.424 746 S N 3.733 119.465 115.700 0.052 0.000 2.606 746 S HA 0.255 4.724 4.470 -0.001 0.000 0.257 746 S C 0.268 174.924 174.600 0.094 0.000 1.327 746 S CA 0.478 58.717 58.200 0.066 0.000 0.984 746 S CB 0.322 63.558 63.200 0.060 0.000 0.941 746 S HN 1.023 nan 8.310 nan 0.000 0.576 747 D N -0.788 119.643 120.400 0.053 0.000 2.702 747 D HA -0.181 4.459 4.640 -0.001 0.000 0.233 747 D C -0.619 175.693 176.300 0.020 0.000 1.164 747 D CA 0.907 54.904 54.000 -0.006 0.000 0.638 747 D CB -1.730 39.175 40.800 0.174 0.000 1.041 747 D HN 0.501 nan 8.370 nan 0.000 0.422 748 F N 0.918 120.809 119.950 -0.098 0.000 2.429 748 F HA 0.412 4.938 4.527 -0.001 0.000 0.348 748 F C 0.529 176.354 175.800 0.042 0.000 1.109 748 F CA -0.120 57.882 58.000 0.004 0.000 1.232 748 F CB 0.831 39.838 39.000 0.011 0.000 1.157 748 F HN -0.123 nan 8.300 nan 0.000 0.564 749 T N 7.786 121.868 114.554 -0.786 0.000 2.886 749 T HA 0.588 4.937 4.350 -0.001 0.000 0.292 749 T C -1.138 173.041 174.700 -0.868 0.000 1.012 749 T CA -0.540 61.209 62.100 -0.584 0.000 0.982 749 T CB 1.615 70.434 68.868 -0.082 0.000 1.018 749 T HN 0.674 nan 8.240 nan 0.000 0.451 750 I N 1.479 121.698 120.570 -0.584 0.000 2.569 750 I HA 0.763 4.932 4.170 -0.001 0.000 0.290 750 I C -0.537 175.305 176.117 -0.459 0.000 1.088 750 I CA -0.090 60.946 61.300 -0.441 0.000 1.047 750 I CB 1.440 39.316 38.000 -0.208 0.000 1.237 750 I HN 0.877 nan 8.210 nan 0.000 0.421 751 G N 5.969 114.257 108.800 -0.853 0.000 2.576 751 G HA2 0.429 4.389 3.960 -0.001 0.000 0.290 751 G HA3 0.429 4.389 3.960 -0.001 0.000 0.290 751 G C -2.151 171.999 174.900 -1.251 0.000 1.442 751 G CA -0.852 43.681 45.100 -0.944 0.000 0.792 751 G HN 0.637 nan 8.290 nan 0.000 0.491 752 R N 0.830 120.869 120.500 -0.768 0.000 2.439 752 R HA 0.368 4.708 4.340 -0.001 0.000 0.310 752 R C -0.190 176.099 176.300 -0.017 0.000 0.955 752 R CA -0.699 55.074 56.100 -0.544 0.000 0.853 752 R CB 1.060 30.810 30.300 -0.917 0.000 1.171 752 R HN 0.515 nan 8.270 nan 0.000 0.449 753 K N 1.312 121.832 120.400 0.200 0.000 2.561 753 K HA -0.020 4.300 4.320 -0.001 0.000 0.280 753 K C 0.996 177.681 176.600 0.141 0.000 0.975 753 K CA 1.646 58.052 56.287 0.198 0.000 1.024 753 K CB 0.323 32.918 32.500 0.158 0.000 0.883 753 K HN 0.933 nan 8.250 nan 0.000 0.496 754 G N 1.571 110.390 108.800 0.032 0.000 2.328 754 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.256 754 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.256 754 G C 0.593 175.347 174.900 -0.244 0.000 1.014 754 G CA 0.655 45.683 45.100 -0.121 0.000 0.620 754 G HN 0.663 nan 8.290 nan 0.000 0.530 755 Y N 0.180 120.447 120.300 -0.054 0.000 2.331 755 Y HA 0.500 5.049 4.550 -0.001 0.000 0.282 755 Y C 1.926 177.763 175.900 -0.105 0.000 1.140 755 Y CA 1.249 59.304 58.100 -0.074 0.000 1.198 755 Y CB 0.186 38.577 38.460 -0.114 0.000 1.159 755 Y HN 0.748 nan 8.280 nan 0.000 0.512 756 G N -1.006 107.811 108.800 0.030 0.000 2.428 756 G HA2 0.467 4.427 3.960 -0.001 0.000 0.304 756 G HA3 0.467 4.427 3.960 -0.001 0.000 0.304 756 G C -1.544 173.264 174.900 -0.154 0.000 1.303 756 G CA -0.299 44.754 45.100 -0.080 0.000 0.825 756 G HN 0.306 nan 8.290 nan 0.000 0.484 757 S N -1.587 114.006 115.700 -0.178 0.000 2.625 757 S HA 0.822 5.291 4.470 -0.001 0.000 0.271 757 S C -1.316 173.153 174.600 -0.217 0.000 1.161 757 S CA -0.845 57.234 58.200 -0.201 0.000 0.820 757 S CB 1.927 65.073 63.200 -0.091 0.000 1.137 757 S HN 0.933 nan 8.310 nan 0.000 0.470 758 I N 1.670 122.105 120.570 -0.226 0.000 2.500 758 I HA 0.322 4.491 4.170 -0.001 0.000 0.286 758 I C -1.774 174.134 176.117 -0.348 0.000 1.063 758 I CA -0.541 60.587 61.300 -0.288 0.000 1.062 758 I CB 1.789 39.625 38.000 -0.274 0.000 1.223 758 I HN 0.781 nan 8.210 nan 0.000 0.435 759 Y N 6.940 126.972 120.300 -0.446 0.000 2.326 759 Y HA 0.509 5.058 4.550 -0.001 0.000 0.337 759 Y C -1.214 174.425 175.900 -0.435 0.000 1.023 759 Y CA -0.521 57.374 58.100 -0.341 0.000 1.143 759 Y CB 0.793 39.131 38.460 -0.203 0.000 1.183 759 Y HN 0.314 nan 8.280 nan 0.000 0.485 760 F N 5.020 124.582 119.950 -0.647 0.000 2.325 760 F HA 0.278 4.805 4.527 -0.001 0.000 0.369 760 F C 0.281 175.686 175.800 -0.659 0.000 1.095 760 F CA -0.902 56.870 58.000 -0.380 0.000 1.082 760 F CB 0.823 39.790 39.000 -0.055 0.000 1.289 760 F HN 0.507 nan 8.300 nan 0.000 0.462 761 E N 2.209 122.216 120.200 -0.323 0.000 2.398 761 E HA 0.427 4.777 4.350 -0.001 0.000 0.263 761 E C 0.859 177.478 176.600 0.031 0.000 1.046 761 E CA 0.544 56.898 56.400 -0.076 0.000 0.908 761 E CB 0.698 30.560 29.700 0.270 0.000 0.963 761 E HN 0.856 nan 8.360 nan 0.000 0.431 762 G N 3.663 112.501 108.800 0.064 0.000 2.801 762 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.244 762 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.244 762 G C -0.822 174.111 174.900 0.054 0.000 1.385 762 G CA -0.259 44.880 45.100 0.066 0.000 0.894 762 G HN 0.747 nan 8.290 nan 0.000 0.562 763 D N -0.674 119.752 120.400 0.043 0.000 2.772 763 D HA 0.248 4.887 4.640 -0.001 0.000 0.227 763 D C 0.425 176.734 176.300 0.015 0.000 1.114 763 D CA 0.892 54.907 54.000 0.025 0.000 0.832 763 D CB 0.882 41.692 40.800 0.016 0.000 1.154 763 D HN 0.539 nan 8.370 nan 0.000 0.514 764 V N 3.609 123.515 119.914 -0.014 0.000 2.760 764 V HA 0.179 4.299 4.120 -0.001 0.000 0.309 764 V C -0.029 175.995 176.094 -0.117 0.000 1.077 764 V CA -0.975 61.285 62.300 -0.067 0.000 0.910 764 V CB 2.376 34.153 31.823 -0.077 0.000 1.008 764 V HN 0.448 nan 8.190 nan 0.000 0.424 765 N N 4.213 122.839 118.700 -0.122 0.000 2.462 765 N HA 0.237 4.977 4.740 -0.001 0.000 0.242 765 N C 0.077 175.482 175.510 -0.174 0.000 1.010 765 N CA -0.367 52.610 53.050 -0.122 0.000 0.939 765 N CB 1.589 40.031 38.487 -0.075 0.000 1.127 765 N HN 0.468 nan 8.380 nan 0.000 0.509 766 L N 2.973 124.062 121.223 -0.223 0.000 2.529 766 L HA 0.098 4.437 4.340 -0.001 0.000 0.223 766 L C 1.978 178.753 176.870 -0.158 0.000 1.113 766 L CA 0.539 55.218 54.840 -0.268 0.000 0.861 766 L CB -1.179 40.636 42.059 -0.405 0.000 1.012 766 L HN 0.542 nan 8.230 nan 0.000 0.461 767 T N 0.959 115.445 114.554 -0.113 0.000 2.142 767 T HA -0.365 3.985 4.350 -0.001 0.000 0.179 767 T C 1.271 175.935 174.700 -0.061 0.000 1.682 767 T CA 2.513 64.569 62.100 -0.074 0.000 0.955 767 T CB -0.312 68.522 68.868 -0.057 0.000 0.784 767 T HN 0.320 nan 8.240 nan 0.000 0.441 768 N N 1.033 119.700 118.700 -0.054 0.000 2.365 768 N HA 0.291 5.031 4.740 -0.001 0.000 0.257 768 N C -0.653 174.830 175.510 -0.045 0.000 1.287 768 N CA -0.051 52.974 53.050 -0.041 0.000 0.882 768 N CB 0.297 38.767 38.487 -0.029 0.000 1.250 768 N HN 0.390 nan 8.380 nan 0.000 0.507 769 L N 1.012 122.194 121.223 -0.069 0.000 2.485 769 L HA 0.096 4.436 4.340 -0.001 0.000 0.275 769 L C 1.199 178.017 176.870 -0.086 0.000 1.207 769 L CA 0.280 55.072 54.840 -0.080 0.000 0.855 769 L CB 0.405 42.389 42.059 -0.125 0.000 1.114 769 L HN 0.114 nan 8.230 nan 0.000 0.485 770 N N 2.948 121.594 118.700 -0.089 0.000 3.228 770 N HA 0.199 4.938 4.740 -0.001 0.000 0.289 770 N C 1.136 176.558 175.510 -0.147 0.000 1.419 770 N CA -0.328 52.664 53.050 -0.096 0.000 1.088 770 N CB 0.362 38.806 38.487 -0.072 0.000 1.357 770 N HN 0.654 nan 8.380 nan 0.000 0.504 771 L N 0.572 121.702 121.223 -0.156 0.000 2.082 771 L HA -0.335 4.005 4.340 -0.001 0.000 0.223 771 L C 1.560 178.256 176.870 -0.291 0.000 1.086 771 L CA 1.503 56.227 54.840 -0.193 0.000 0.793 771 L CB -0.533 41.459 42.059 -0.113 0.000 0.896 771 L HN 0.442 nan 8.230 nan 0.000 0.441 772 D N -0.103 120.133 120.400 -0.274 0.000 2.149 772 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 772 D C 1.801 177.885 176.300 -0.360 0.000 1.001 772 D CA 1.653 55.444 54.000 -0.349 0.000 0.849 772 D CB -0.242 40.419 40.800 -0.231 0.000 0.939 772 D HN 0.416 nan 8.370 nan 0.000 0.449 773 D N -1.027 119.238 120.400 -0.226 0.000 2.271 773 D HA 0.079 4.718 4.640 -0.001 0.000 0.206 773 D C 2.179 178.423 176.300 -0.092 0.000 0.967 773 D CA 0.148 54.083 54.000 -0.108 0.000 0.867 773 D CB 0.161 40.936 40.800 -0.043 0.000 0.960 773 D HN 0.316 nan 8.370 nan 0.000 0.509 774 I N -0.010 120.409 120.570 -0.252 0.000 2.339 774 I HA -0.025 4.145 4.170 -0.001 0.000 0.245 774 I C 1.107 177.018 176.117 -0.343 0.000 1.096 774 I CA 0.338 61.435 61.300 -0.340 0.000 1.408 774 I CB 0.069 37.755 38.000 -0.524 0.000 1.092 774 I HN -0.190 nan 8.210 nan 0.000 0.423 775 V N 2.855 122.514 119.914 -0.425 0.000 2.398 775 V HA 0.399 4.518 4.120 -0.001 0.000 0.286 775 V C -1.056 174.758 176.094 -0.466 0.000 1.026 775 V CA -0.343 61.762 62.300 -0.324 0.000 0.868 775 V CB 0.930 32.653 31.823 -0.167 0.000 0.982 775 V HN 0.217 nan 8.190 nan 0.000 0.443 776 H N 6.981 126.023 119.070 -0.048 0.000 2.658 776 H HA 0.476 5.031 4.556 -0.001 0.000 0.337 776 H C -0.912 174.419 175.328 0.004 0.000 1.009 776 H CA -0.494 55.572 56.048 0.030 0.000 1.231 776 H CB 2.019 31.759 29.762 -0.036 0.000 1.508 776 H HN 0.573 nan 8.280 nan 0.000 0.517 777 I N 4.300 124.926 120.570 0.094 0.000 2.371 777 I HA 0.286 4.455 4.170 -0.001 0.000 0.282 777 I C -0.060 175.976 176.117 -0.135 0.000 1.031 777 I CA -0.270 60.974 61.300 -0.093 0.000 1.180 777 I CB 0.630 38.463 38.000 -0.278 0.000 1.336 777 I HN 0.288 nan 8.210 nan 0.000 0.467 778 R N 3.247 123.736 120.500 -0.019 0.000 2.832 778 R HA 0.531 4.871 4.340 -0.001 0.000 0.271 778 R C -0.249 176.179 176.300 0.214 0.000 0.996 778 R CA -1.138 54.985 56.100 0.038 0.000 0.977 778 R CB 1.122 31.450 30.300 0.046 0.000 1.168 778 R HN 0.343 nan 8.270 nan 0.000 0.482 779 R N 2.879 123.627 120.500 0.413 0.000 2.504 779 R HA -0.181 4.159 4.340 -0.001 0.000 0.302 779 R C -0.204 176.218 176.300 0.203 0.000 0.893 779 R CA 1.007 57.283 56.100 0.294 0.000 1.138 779 R CB -0.112 30.336 30.300 0.246 0.000 0.880 779 R HN 0.727 nan 8.270 nan 0.000 0.415 780 K N 2.313 122.826 120.400 0.189 0.000 3.078 780 K HA -0.339 3.980 4.320 -0.001 0.000 0.261 780 K C -0.827 175.883 176.600 0.184 0.000 0.947 780 K CA 1.765 58.187 56.287 0.226 0.000 0.702 780 K CB -1.420 31.262 32.500 0.303 0.000 1.318 780 K HN 0.809 nan 8.250 nan 0.000 0.473 781 E N 0.296 120.563 120.200 0.112 0.000 2.683 781 E HA 0.223 4.572 4.350 -0.001 0.000 0.339 781 E C -1.884 174.744 176.600 0.047 0.000 0.921 781 E CA -0.621 55.830 56.400 0.084 0.000 0.786 781 E CB 1.848 31.605 29.700 0.095 0.000 1.363 781 E HN 0.189 nan 8.360 nan 0.000 0.401 782 V N 4.052 123.983 119.914 0.029 0.000 2.769 782 V HA 0.805 4.925 4.120 -0.001 0.000 0.312 782 V C -1.132 174.958 176.094 -0.006 0.000 1.058 782 V CA -0.469 61.825 62.300 -0.009 0.000 0.952 782 V CB 1.883 33.674 31.823 -0.053 0.000 1.019 782 V HN 0.454 nan 8.190 nan 0.000 0.445 783 V N 5.907 125.793 119.914 -0.046 0.000 2.777 783 V HA 0.652 4.771 4.120 -0.001 0.000 0.306 783 V C -1.376 174.641 176.094 -0.128 0.000 1.112 783 V CA -0.217 62.053 62.300 -0.050 0.000 0.917 783 V CB 2.263 34.087 31.823 0.001 0.000 1.018 783 V HN 0.724 nan 8.190 nan 0.000 0.426 784 V N 7.115 126.881 119.914 -0.246 0.000 2.448 784 V HA 0.640 4.760 4.120 -0.001 0.000 0.295 784 V C -1.007 175.153 176.094 0.111 0.000 1.025 784 V CA -0.722 61.412 62.300 -0.277 0.000 0.859 784 V CB 1.237 32.581 31.823 -0.800 0.000 0.988 784 V HN 1.010 nan 8.190 nan 0.000 0.431 785 Y N 3.368 123.685 120.300 0.028 0.000 2.740 785 Y HA -0.206 4.344 4.550 -0.001 0.000 0.042 785 Y C 1.095 177.026 175.900 0.052 0.000 1.950 785 Y CA -0.058 58.078 58.100 0.060 0.000 1.238 785 Y CB -0.977 37.532 38.460 0.081 0.000 1.901 785 Y HN 0.560 nan 8.280 nan 0.000 0.287 786 L N 1.443 122.759 121.223 0.155 0.000 1.933 786 L HA -0.184 4.155 4.340 -0.001 0.000 0.220 786 L C 1.332 178.245 176.870 0.072 0.000 1.078 786 L CA 2.184 57.059 54.840 0.058 0.000 0.773 786 L CB -0.200 41.870 42.059 0.018 0.000 0.890 786 L HN 0.711 nan 8.230 nan 0.000 0.434 787 D N -0.548 119.903 120.400 0.085 0.000 2.441 787 D HA 0.030 4.669 4.640 -0.001 0.000 0.231 787 D C 0.045 176.396 176.300 0.086 0.000 1.073 787 D CA -0.404 53.636 54.000 0.067 0.000 0.850 787 D CB 1.227 42.053 40.800 0.043 0.000 1.062 787 D HN 0.253 nan 8.370 nan 0.000 0.524 788 D N 2.410 122.857 120.400 0.077 0.000 2.424 788 D HA -0.344 4.295 4.640 -0.001 0.000 0.221 788 D C 1.274 177.585 176.300 0.019 0.000 0.978 788 D CA 0.716 54.744 54.000 0.047 0.000 0.971 788 D CB -0.433 40.390 40.800 0.038 0.000 0.869 788 D HN 0.525 nan 8.370 nan 0.000 0.506 789 N N 0.724 119.444 118.700 0.033 0.000 2.334 789 N HA -0.280 4.459 4.740 -0.001 0.000 0.187 789 N C 1.259 176.780 175.510 0.019 0.000 1.016 789 N CA 1.320 54.384 53.050 0.022 0.000 0.879 789 N CB -0.208 38.296 38.487 0.028 0.000 0.965 789 N HN 0.495 nan 8.380 nan 0.000 0.438 790 Q N -0.012 119.812 119.800 0.039 0.000 2.442 790 Q HA 0.102 4.441 4.340 -0.001 0.000 0.228 790 Q C 0.248 176.185 176.000 -0.105 0.000 0.902 790 Q CA -0.320 55.509 55.803 0.043 0.000 0.933 790 Q CB 0.363 29.204 28.738 0.172 0.000 1.071 790 Q HN 0.269 nan 8.270 nan 0.000 0.562 791 K N 3.117 123.387 120.400 -0.216 0.000 2.216 791 K HA -0.077 4.243 4.320 -0.001 0.000 0.252 791 K C -2.360 174.015 176.600 -0.375 0.000 1.335 791 K CA -0.604 55.343 56.287 -0.567 0.000 1.323 791 K CB 0.022 32.377 32.500 -0.242 0.000 0.776 791 K HN -0.126 nan 8.250 nan 0.000 0.491 792 P HA -0.037 nan 4.420 nan 0.000 0.273 792 P C -2.509 174.708 177.300 -0.139 0.000 1.252 792 P CA -0.852 62.134 63.100 -0.190 0.000 0.809 792 P CB -0.156 31.463 31.700 -0.135 0.000 1.017 793 P HA -0.025 nan 4.420 nan 0.000 0.264 793 P C -0.566 176.697 177.300 -0.062 0.000 1.193 793 P CA 0.194 63.255 63.100 -0.064 0.000 0.763 793 P CB 0.083 31.756 31.700 -0.046 0.000 0.810 794 V N 4.056 123.929 119.914 -0.068 0.000 2.555 794 V HA 0.125 4.245 4.120 -0.001 0.000 0.299 794 V C 1.657 177.729 176.094 -0.037 0.000 1.012 794 V CA 2.476 64.740 62.300 -0.060 0.000 1.180 794 V CB -0.647 31.086 31.823 -0.150 0.000 0.887 794 V HN 1.078 nan 8.190 nan 0.000 0.476 795 G N 4.194 112.994 108.800 0.001 0.000 2.796 795 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.198 795 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.198 795 G C 0.187 175.094 174.900 0.011 0.000 1.062 795 G CA 0.082 45.187 45.100 0.010 0.000 0.752 795 G HN 0.669 nan 8.290 nan 0.000 0.487 796 E N 0.961 121.159 120.200 -0.004 0.000 2.392 796 E HA 0.478 4.827 4.350 -0.001 0.000 0.259 796 E C 1.505 178.116 176.600 0.017 0.000 1.108 796 E CA 1.291 57.687 56.400 -0.006 0.000 0.916 796 E CB 0.272 29.960 29.700 -0.020 0.000 0.989 796 E HN 1.511 nan 8.360 nan 0.000 0.432 797 G N 1.682 110.491 108.800 0.014 0.000 2.568 797 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.334 797 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.334 797 G C 0.388 175.309 174.900 0.035 0.000 1.348 797 G CA 0.318 45.442 45.100 0.040 0.000 0.949 797 G HN 0.483 nan 8.290 nan 0.000 0.532 798 L N 1.817 123.124 121.223 0.140 0.000 2.599 798 L HA 0.179 4.518 4.340 -0.001 0.000 0.230 798 L C 2.348 179.533 176.870 0.525 0.000 1.141 798 L CA 1.117 56.002 54.840 0.076 0.000 0.877 798 L CB -0.886 41.150 42.059 -0.039 0.000 1.009 798 L HN 0.677 nan 8.230 nan 0.000 0.447 799 N N 0.465 119.429 118.700 0.440 0.000 2.521 799 N HA -0.080 4.660 4.740 -0.001 0.000 0.188 799 N C 1.082 176.756 175.510 0.272 0.000 1.146 799 N CA -0.214 53.044 53.050 0.346 0.000 0.893 799 N CB 0.370 38.854 38.487 -0.005 0.000 0.975 799 N HN 0.459 nan 8.380 nan 0.000 0.451 800 R N 0.913 121.565 120.500 0.253 0.000 2.983 800 R HA 0.104 4.444 4.340 -0.001 0.000 0.241 800 R C 0.427 176.846 176.300 0.198 0.000 1.202 800 R CA -0.385 55.831 56.100 0.193 0.000 1.080 800 R CB -0.019 30.386 30.300 0.174 0.000 1.019 800 R HN -0.041 nan 8.270 nan 0.000 0.527 801 K N -0.193 120.295 120.400 0.146 0.000 2.098 801 K HA 0.669 4.989 4.320 -0.001 0.000 0.244 801 K C -0.772 175.872 176.600 0.074 0.000 1.014 801 K CA -0.589 55.723 56.287 0.042 0.000 0.917 801 K CB 1.378 33.904 32.500 0.043 0.000 1.072 801 K HN 0.720 nan 8.250 nan 0.000 0.477 802 A N 0.269 123.033 122.820 -0.093 0.000 2.522 802 A HA 0.256 4.576 4.320 -0.001 0.000 0.291 802 A C -1.791 175.695 177.584 -0.164 0.000 1.039 802 A CA -0.829 51.083 52.037 -0.208 0.000 0.643 802 A CB 0.998 19.608 19.000 -0.649 0.000 1.310 802 A HN 0.833 nan 8.150 nan 0.000 0.436 803 E N 0.365 120.469 120.200 -0.160 0.000 2.175 803 E HA 0.609 4.959 4.350 -0.001 0.000 0.278 803 E C -1.307 175.147 176.600 -0.243 0.000 0.969 803 E CA -0.506 55.811 56.400 -0.138 0.000 0.796 803 E CB 1.494 31.154 29.700 -0.068 0.000 1.104 803 E HN 0.510 nan 8.360 nan 0.000 0.395 804 V N 3.159 122.830 119.914 -0.405 0.000 2.628 804 V HA 0.436 4.556 4.120 -0.001 0.000 0.306 804 V C -0.315 175.341 176.094 -0.730 0.000 1.045 804 V CA -0.666 61.289 62.300 -0.575 0.000 0.905 804 V CB 2.058 33.421 31.823 -0.767 0.000 0.997 804 V HN 0.730 nan 8.190 nan 0.000 0.436 805 T N 5.659 119.914 114.554 -0.498 0.000 2.881 805 T HA 0.584 4.933 4.350 -0.001 0.000 0.291 805 T C -0.675 173.840 174.700 -0.307 0.000 0.990 805 T CA -0.299 61.568 62.100 -0.389 0.000 0.976 805 T CB 0.902 69.627 68.868 -0.238 0.000 0.970 805 T HN 0.386 nan 8.240 nan 0.000 0.438 806 L N 4.047 125.109 121.223 -0.269 0.000 2.294 806 L HA 0.459 4.798 4.340 -0.001 0.000 0.283 806 L C -0.114 176.733 176.870 -0.039 0.000 1.015 806 L CA -0.937 53.828 54.840 -0.125 0.000 0.831 806 L CB 1.097 43.098 42.059 -0.098 0.000 1.217 806 L HN 0.576 nan 8.230 nan 0.000 0.420 807 D N 2.001 122.359 120.400 -0.070 0.000 2.387 807 D HA 0.346 4.986 4.640 -0.001 0.000 0.251 807 D C 1.121 177.324 176.300 -0.161 0.000 1.141 807 D CA 0.506 54.428 54.000 -0.131 0.000 0.987 807 D CB 1.940 42.668 40.800 -0.121 0.000 1.116 807 D HN 0.731 nan 8.370 nan 0.000 0.491 808 G N -0.403 108.168 108.800 -0.382 0.000 2.267 808 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 808 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 808 G C 0.462 175.175 174.900 -0.312 0.000 0.998 808 G CA 0.284 45.150 45.100 -0.390 0.000 0.620 808 G HN 0.493 nan 8.290 nan 0.000 0.529 809 V N 1.271 121.103 119.914 -0.137 0.000 2.539 809 V HA 0.342 4.461 4.120 -0.001 0.000 0.300 809 V C 0.460 176.635 176.094 0.135 0.000 1.019 809 V CA 0.515 62.910 62.300 0.158 0.000 1.160 809 V CB -0.227 31.829 31.823 0.388 0.000 0.901 809 V HN 0.340 nan 8.190 nan 0.000 0.481 810 W N 5.241 126.727 121.300 0.309 0.000 3.248 810 W HA 0.428 5.088 4.660 -0.001 0.000 0.311 810 W C -2.727 173.706 176.519 -0.143 0.000 1.258 810 W CA -1.355 56.027 57.345 0.061 0.000 1.191 810 W CB 2.364 31.841 29.460 0.030 0.000 1.389 810 W HN 0.286 nan 8.180 nan 0.000 0.561 811 P HA 0.408 nan 4.420 nan 0.000 0.285 811 P C -0.857 176.374 177.300 -0.115 0.000 1.285 811 P CA -0.130 62.816 63.100 -0.256 0.000 0.854 811 P CB 2.720 34.053 31.700 -0.612 0.000 1.180 812 T N -0.860 113.663 114.554 -0.051 0.000 2.886 812 T HA 0.418 4.767 4.350 -0.001 0.000 0.292 812 T C -0.975 173.703 174.700 -0.037 0.000 1.012 812 T CA -0.717 61.357 62.100 -0.043 0.000 0.982 812 T CB 0.509 69.373 68.868 -0.006 0.000 1.018 812 T HN 0.448 nan 8.240 nan 0.000 0.451 813 D N 3.356 123.728 120.400 -0.046 0.000 2.341 813 D HA 0.254 4.893 4.640 -0.001 0.000 0.245 813 D C 1.113 177.401 176.300 -0.020 0.000 1.106 813 D CA -0.469 53.511 54.000 -0.033 0.000 0.905 813 D CB 1.002 41.779 40.800 -0.038 0.000 1.202 813 D HN 0.605 nan 8.370 nan 0.000 0.426 814 K N 0.512 120.904 120.400 -0.013 0.000 2.032 814 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 814 K C 1.895 178.490 176.600 -0.009 0.000 1.048 814 K CA 1.872 58.155 56.287 -0.007 0.000 0.927 814 K CB -0.360 32.137 32.500 -0.005 0.000 0.712 814 K HN 0.629 nan 8.250 nan 0.000 0.441 815 T N -0.076 114.470 114.554 -0.013 0.000 2.588 815 T HA -0.166 4.183 4.350 -0.001 0.000 0.261 815 T C 2.155 176.845 174.700 -0.016 0.000 1.069 815 T CA 2.141 64.233 62.100 -0.014 0.000 1.172 815 T CB -0.369 68.490 68.868 -0.015 0.000 0.863 815 T HN 0.225 nan 8.240 nan 0.000 0.408 816 S N 0.209 115.895 115.700 -0.023 0.000 2.402 816 S HA -0.051 4.418 4.470 -0.001 0.000 0.229 816 S C 0.792 175.377 174.600 -0.025 0.000 1.021 816 S CA 0.916 59.100 58.200 -0.027 0.000 0.974 816 S CB -0.598 62.580 63.200 -0.037 0.000 0.800 816 S HN 0.588 nan 8.310 nan 0.000 0.484 817 R N -0.597 119.889 120.500 -0.024 0.000 3.336 817 R HA -0.157 4.183 4.340 -0.001 0.000 0.260 817 R C 0.188 176.471 176.300 -0.028 0.000 1.032 817 R CA 0.779 56.868 56.100 -0.018 0.000 0.693 817 R CB -3.021 27.274 30.300 -0.009 0.000 1.134 817 R HN 0.492 nan 8.270 nan 0.000 0.433 818 C N 0.252 119.525 119.300 -0.045 0.000 3.385 818 C HA 0.374 4.833 4.460 -0.001 0.000 0.288 818 C C 0.631 175.561 174.990 -0.099 0.000 1.429 818 C CA -0.067 58.912 59.018 -0.065 0.000 1.778 818 C CB -0.420 27.280 27.740 -0.068 0.000 2.503 818 C HN 0.603 nan 8.230 nan 0.000 0.646 819 L N 0.609 121.778 121.223 -0.090 0.000 0.616 819 L HA -0.158 4.182 4.340 -0.001 0.000 0.357 819 L C -0.925 175.829 176.870 -0.193 0.000 1.004 819 L CA 0.415 55.177 54.840 -0.131 0.000 1.223 819 L CB -0.089 41.855 42.059 -0.192 0.000 0.132 819 L HN 0.226 nan 8.230 nan 0.000 0.117 820 I N 4.200 124.650 120.570 -0.200 0.000 2.359 820 I HA 0.215 4.384 4.170 -0.001 0.000 0.284 820 I C 0.815 176.786 176.117 -0.244 0.000 1.018 820 I CA -0.303 60.879 61.300 -0.197 0.000 1.173 820 I CB 1.359 39.260 38.000 -0.164 0.000 1.326 820 I HN 0.579 nan 8.210 nan 0.000 0.462 821 K N 2.220 122.436 120.400 -0.306 0.000 2.350 821 K HA 0.092 4.412 4.320 -0.001 0.000 0.196 821 K C 0.992 177.567 176.600 -0.042 0.000 1.084 821 K CA 0.108 56.212 56.287 -0.305 0.000 0.967 821 K CB 0.514 32.688 32.500 -0.543 0.000 0.950 821 K HN 0.526 nan 8.250 nan 0.000 0.512 822 S N 3.583 119.248 115.700 -0.058 0.000 2.998 822 S HA -0.012 4.457 4.470 -0.001 0.000 0.348 822 S C -1.424 173.208 174.600 0.052 0.000 1.210 822 S CA -1.044 57.153 58.200 -0.006 0.000 1.118 822 S CB 0.454 63.642 63.200 -0.020 0.000 0.832 822 S HN 0.068 nan 8.310 nan 0.000 0.516 823 P HA -0.173 nan 4.420 nan 0.000 0.218 823 P C 0.909 178.266 177.300 0.094 0.000 1.146 823 P CA 1.128 64.299 63.100 0.118 0.000 0.813 823 P CB 0.146 31.903 31.700 0.095 0.000 0.778 824 D N -0.259 120.175 120.400 0.057 0.000 2.075 824 D HA -0.101 4.539 4.640 -0.001 0.000 0.196 824 D C 2.280 178.603 176.300 0.039 0.000 0.985 824 D CA 0.931 54.956 54.000 0.042 0.000 0.834 824 D CB -0.201 40.613 40.800 0.024 0.000 0.987 824 D HN 0.059 nan 8.370 nan 0.000 0.452 825 R N 0.442 120.956 120.500 0.023 0.000 2.096 825 R HA -0.153 4.186 4.340 -0.001 0.000 0.240 825 R C 2.340 178.654 176.300 0.025 0.000 1.139 825 R CA 0.626 56.731 56.100 0.009 0.000 0.952 825 R CB -0.733 29.557 30.300 -0.015 0.000 0.854 825 R HN 0.243 nan 8.270 nan 0.000 0.436 826 L N 0.425 121.679 121.223 0.053 0.000 1.971 826 L HA -0.208 4.132 4.340 -0.001 0.000 0.215 826 L C 2.635 179.570 176.870 0.108 0.000 1.072 826 L CA 2.183 57.081 54.840 0.096 0.000 0.758 826 L CB -1.694 40.495 42.059 0.217 0.000 0.889 826 L HN 0.202 nan 8.230 nan 0.000 0.433 827 A N -0.426 122.460 122.820 0.111 0.000 1.892 827 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 827 A C 2.159 179.776 177.584 0.056 0.000 1.188 827 A CA 2.137 54.228 52.037 0.090 0.000 0.631 827 A CB -0.783 18.264 19.000 0.079 0.000 0.822 827 A HN 0.520 nan 8.150 nan 0.000 0.447 828 D N 0.456 120.881 120.400 0.042 0.000 2.104 828 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 828 D C 1.678 177.990 176.300 0.019 0.000 0.994 828 D CA 1.687 55.701 54.000 0.024 0.000 0.830 828 D CB -0.314 40.496 40.800 0.016 0.000 0.959 828 D HN 0.636 nan 8.370 nan 0.000 0.452 829 I N -2.320 118.263 120.570 0.023 0.000 3.749 829 I HA 0.122 4.292 4.170 -0.001 0.000 0.314 829 I C 0.002 176.136 176.117 0.028 0.000 1.267 829 I CA -0.017 61.294 61.300 0.019 0.000 1.169 829 I CB -0.793 37.214 38.000 0.011 0.000 1.009 829 I HN -0.179 nan 8.210 nan 0.000 0.444 830 N N 1.583 120.301 118.700 0.030 0.000 2.689 830 N HA -0.328 4.412 4.740 -0.001 0.000 0.263 830 N C 0.465 175.968 175.510 -0.012 0.000 0.987 830 N CA 0.633 53.688 53.050 0.008 0.000 0.782 830 N CB -1.344 37.127 38.487 -0.026 0.000 0.903 830 N HN 0.657 nan 8.380 nan 0.000 0.547 831 Y N 0.491 120.701 120.300 -0.150 0.000 2.165 831 Y HA -0.219 4.331 4.550 -0.001 0.000 0.286 831 Y C 1.780 177.428 175.900 -0.420 0.000 1.155 831 Y CA 2.416 60.352 58.100 -0.274 0.000 1.164 831 Y CB -0.126 38.161 38.460 -0.288 0.000 0.978 831 Y HN 0.523 nan 8.280 nan 0.000 0.513 832 E N -0.777 119.229 120.200 -0.323 0.000 2.086 832 E HA -0.262 4.088 4.350 -0.001 0.000 0.200 832 E C 2.469 178.721 176.600 -0.581 0.000 1.012 832 E CA 1.110 57.254 56.400 -0.426 0.000 0.812 832 E CB -0.787 28.864 29.700 -0.081 0.000 0.743 832 E HN 0.603 nan 8.360 nan 0.000 0.453 833 G N 1.681 110.261 108.800 -0.366 0.000 2.631 833 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.219 833 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.219 833 G C 1.509 176.145 174.900 -0.440 0.000 1.214 833 G CA 1.341 46.238 45.100 -0.338 0.000 0.785 833 G HN 0.161 nan 8.290 nan 0.000 0.596 834 R N -0.535 119.705 120.500 -0.433 0.000 2.103 834 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 834 R C 2.725 178.623 176.300 -0.671 0.000 1.132 834 R CA 1.726 57.550 56.100 -0.460 0.000 0.925 834 R CB -0.565 29.486 30.300 -0.416 0.000 0.842 834 R HN 0.321 nan 8.270 nan 0.000 0.430 835 L N 1.125 121.741 121.223 -1.011 0.000 2.013 835 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 835 L C 2.483 178.713 176.870 -1.068 0.000 1.073 835 L CA 2.187 56.209 54.840 -1.363 0.000 0.753 835 L CB -0.670 40.388 42.059 -1.668 0.000 0.890 835 L HN 0.374 nan 8.230 nan 0.000 0.432 836 E N -0.824 118.700 120.200 -1.127 0.000 2.051 836 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 836 E C 2.171 178.491 176.600 -0.468 0.000 0.991 836 E CA 1.157 56.873 56.400 -1.140 0.000 0.799 836 E CB -0.111 28.737 29.700 -1.421 0.000 0.748 836 E HN 0.457 nan 8.360 nan 0.000 0.449 837 A N 0.763 123.335 122.820 -0.413 0.000 1.849 837 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 837 A C 2.466 179.939 177.584 -0.184 0.000 1.202 837 A CA 2.034 53.927 52.037 -0.239 0.000 0.629 837 A CB -1.198 17.669 19.000 -0.222 0.000 0.834 837 A HN 0.233 nan 8.150 nan 0.000 0.447 838 V N 0.295 120.070 119.914 -0.232 0.000 2.252 838 V HA -0.359 3.760 4.120 -0.001 0.000 0.255 838 V C 2.766 178.843 176.094 -0.028 0.000 1.071 838 V CA 2.717 64.940 62.300 -0.128 0.000 1.050 838 V CB -1.218 30.500 31.823 -0.176 0.000 0.654 838 V HN 0.599 nan 8.190 nan 0.000 0.448 839 S N -0.866 114.856 115.700 0.036 0.000 2.399 839 S HA -0.237 4.232 4.470 -0.001 0.000 0.231 839 S C 2.038 176.623 174.600 -0.024 0.000 1.022 839 S CA 1.826 60.041 58.200 0.026 0.000 0.983 839 S CB -0.436 62.908 63.200 0.239 0.000 0.803 839 S HN 0.652 nan 8.310 nan 0.000 0.480 840 R N 2.181 122.674 120.500 -0.012 0.000 2.066 840 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 840 R C 2.250 178.535 176.300 -0.026 0.000 1.131 840 R CA 1.843 57.938 56.100 -0.009 0.000 0.955 840 R CB -0.294 29.995 30.300 -0.019 0.000 0.851 840 R HN 0.502 nan 8.270 nan 0.000 0.432 841 K N 0.258 120.635 120.400 -0.039 0.000 2.063 841 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 841 K C 1.837 178.417 176.600 -0.033 0.000 1.048 841 K CA 1.862 58.130 56.287 -0.033 0.000 0.928 841 K CB -0.263 32.216 32.500 -0.036 0.000 0.713 841 K HN 0.300 nan 8.250 nan 0.000 0.442 842 Q N 0.227 119.998 119.800 -0.048 0.000 2.500 842 Q HA 0.007 4.346 4.340 -0.001 0.000 0.213 842 Q C 0.369 176.326 176.000 -0.072 0.000 0.974 842 Q CA 0.654 56.418 55.803 -0.065 0.000 0.918 842 Q CB 0.002 28.674 28.738 -0.109 0.000 0.980 842 Q HN 0.732 nan 8.270 nan 0.000 0.505 843 G N -0.008 108.762 108.800 -0.051 0.000 2.204 843 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.244 843 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.244 843 G C -0.151 174.721 174.900 -0.046 0.000 1.062 843 G CA 0.082 45.161 45.100 -0.034 0.000 0.798 843 G HN 0.495 nan 8.290 nan 0.000 0.496 844 A N -0.871 121.915 122.820 -0.057 0.000 2.346 844 A HA 0.889 5.209 4.320 -0.001 0.000 0.313 844 A C 0.047 177.667 177.584 0.060 0.000 1.140 844 A CA -0.527 51.486 52.037 -0.041 0.000 0.826 844 A CB 1.217 20.083 19.000 -0.224 0.000 1.332 844 A HN 0.272 nan 8.150 nan 0.000 0.457 845 Q N 1.063 120.944 119.800 0.135 0.000 2.466 845 Q HA 0.233 4.573 4.340 -0.001 0.000 0.242 845 Q C -1.474 174.697 176.000 0.284 0.000 1.046 845 Q CA -0.388 55.519 55.803 0.172 0.000 0.841 845 Q CB 0.973 29.778 28.738 0.112 0.000 1.193 845 Q HN 0.591 nan 8.270 nan 0.000 0.508 846 F N 3.974 124.036 119.950 0.186 0.000 2.571 846 F HA -0.051 4.475 4.527 -0.001 0.000 0.390 846 F C 0.749 176.670 175.800 0.202 0.000 1.043 846 F CA 0.673 58.835 58.000 0.270 0.000 1.164 846 F CB 0.555 39.663 39.000 0.181 0.000 1.049 846 F HN 0.287 nan 8.300 nan 0.000 0.552 847 K N 4.488 124.596 120.400 -0.486 0.000 2.172 847 K HA 0.091 4.411 4.320 -0.001 0.000 0.203 847 K C 0.012 176.081 176.600 -0.885 0.000 1.040 847 K CA 1.137 57.119 56.287 -0.508 0.000 0.974 847 K CB -0.021 32.337 32.500 -0.237 0.000 0.857 847 K HN 0.898 nan 8.250 nan 0.000 0.464 848 E N -1.914 117.687 120.200 -0.998 0.000 2.427 848 E HA 0.206 4.555 4.350 -0.001 0.000 0.279 848 E C -1.667 174.976 176.600 0.071 0.000 1.120 848 E CA -0.951 55.111 56.400 -0.563 0.000 0.869 848 E CB 0.910 30.482 29.700 -0.213 0.000 1.393 848 E HN -0.091 nan 8.360 nan 0.000 0.443 849 Y N 1.072 121.480 120.300 0.180 0.000 2.333 849 Y HA 0.450 5.000 4.550 -0.001 0.000 0.324 849 Y C -1.347 174.626 175.900 0.122 0.000 1.033 849 Y CA -0.751 57.483 58.100 0.223 0.000 1.224 849 Y CB 1.424 40.038 38.460 0.256 0.000 1.120 849 Y HN 0.499 nan 8.280 nan 0.000 0.457 850 R N 7.918 128.092 120.500 -0.543 0.000 2.204 850 R HA 0.254 4.593 4.340 -0.001 0.000 0.341 850 R C -2.260 173.643 176.300 -0.661 0.000 1.035 850 R CA -1.648 54.191 56.100 -0.435 0.000 0.887 850 R CB 1.052 31.208 30.300 -0.239 0.000 1.114 850 R HN 0.466 nan 8.270 nan 0.000 0.473 851 P HA -0.212 nan 4.420 nan 0.000 0.214 851 P C 0.537 177.903 177.300 0.109 0.000 1.163 851 P CA 1.270 64.294 63.100 -0.128 0.000 0.889 851 P CB 0.335 32.110 31.700 0.125 0.000 0.790 852 E N -0.844 119.396 120.200 0.067 0.000 2.136 852 E HA -0.225 4.124 4.350 -0.001 0.000 0.208 852 E C 1.786 178.518 176.600 0.219 0.000 1.035 852 E CA 2.472 58.951 56.400 0.133 0.000 0.838 852 E CB -1.364 28.364 29.700 0.047 0.000 0.748 852 E HN 0.417 nan 8.360 nan 0.000 0.459 853 T N -4.068 110.497 114.554 0.018 0.000 3.054 853 T HA 0.359 4.708 4.350 -0.001 0.000 0.255 853 T C 1.268 175.634 174.700 -0.558 0.000 1.035 853 T CA 0.143 62.193 62.100 -0.082 0.000 0.941 853 T CB 0.504 69.303 68.868 -0.115 0.000 1.026 853 T HN 0.340 nan 8.240 nan 0.000 0.533 854 G N 1.339 109.705 108.800 -0.724 0.000 2.314 854 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.292 854 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.292 854 G C -0.102 174.493 174.900 -0.508 0.000 1.059 854 G CA 0.136 44.574 45.100 -1.103 0.000 0.982 854 G HN 0.653 nan 8.290 nan 0.000 0.505 855 S N -0.210 115.250 115.700 -0.401 0.000 2.422 855 S HA 0.497 4.966 4.470 -0.001 0.000 0.298 855 S C -0.348 174.312 174.600 0.101 0.000 1.118 855 S CA -0.528 57.584 58.200 -0.148 0.000 1.083 855 S CB 0.950 64.047 63.200 -0.172 0.000 0.971 855 S HN 0.628 nan 8.310 nan 0.000 0.478 856 W N 6.729 128.060 121.300 0.051 0.000 2.361 856 W HA 0.595 5.255 4.660 -0.001 0.000 0.314 856 W C -0.997 175.520 176.519 -0.004 0.000 1.041 856 W CA -1.534 55.941 57.345 0.217 0.000 1.241 856 W CB 0.276 29.922 29.460 0.311 0.000 1.279 856 W HN 0.409 nan 8.180 nan 0.000 0.436 857 V N 5.734 125.782 119.914 0.222 0.000 2.715 857 V HA 0.911 5.030 4.120 -0.001 0.000 0.310 857 V C -1.121 174.943 176.094 -0.050 0.000 1.054 857 V CA -0.982 61.187 62.300 -0.218 0.000 0.928 857 V CB 1.391 33.099 31.823 -0.191 0.000 1.007 857 V HN 0.630 nan 8.190 nan 0.000 0.437 858 F N 0.044 119.950 119.950 -0.073 0.000 2.703 858 F HA 0.738 5.265 4.527 -0.001 0.000 0.308 858 F C -0.952 174.816 175.800 -0.052 0.000 1.126 858 F CA -1.451 56.548 58.000 -0.001 0.000 0.959 858 F CB 1.349 40.438 39.000 0.149 0.000 1.297 858 F HN 0.525 nan 8.300 nan 0.000 0.441 859 K N 1.907 122.466 120.400 0.264 0.000 2.110 859 K HA 0.743 5.062 4.320 -0.001 0.000 0.263 859 K C -0.992 175.698 176.600 0.150 0.000 0.975 859 K CA -1.066 55.301 56.287 0.135 0.000 0.895 859 K CB 2.454 34.993 32.500 0.065 0.000 1.060 859 K HN 0.741 nan 8.250 nan 0.000 0.448 860 V N -1.018 118.907 119.914 0.019 0.000 2.709 860 V HA 0.227 4.346 4.120 -0.001 0.000 0.308 860 V C 0.837 176.842 176.094 -0.147 0.000 1.062 860 V CA -0.652 61.583 62.300 -0.108 0.000 0.901 860 V CB 1.698 33.347 31.823 -0.289 0.000 1.003 860 V HN 0.869 nan 8.190 nan 0.000 0.425 861 S N 2.015 117.681 115.700 -0.057 0.000 2.387 861 S HA 0.043 4.513 4.470 -0.001 0.000 0.226 861 S C 0.728 175.390 174.600 0.104 0.000 1.026 861 S CA 1.154 59.395 58.200 0.067 0.000 0.972 861 S CB -0.622 62.690 63.200 0.187 0.000 0.814 861 S HN 1.362 nan 8.310 nan 0.000 0.477 862 H N -1.823 117.118 119.070 -0.215 0.000 2.948 862 H HA 0.635 5.191 4.556 -0.001 0.000 0.315 862 H C -1.639 173.522 175.328 -0.279 0.000 1.360 862 H CA -1.476 54.449 56.048 -0.206 0.000 1.125 862 H CB -0.016 29.718 29.762 -0.048 0.000 1.844 862 H HN 0.136 nan 8.280 nan 0.000 0.529 863 F N 0.000 120.026 119.950 0.127 0.000 2.286 863 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 863 F CA 0.000 58.048 58.000 0.080 0.000 1.383 863 F CB 0.000 39.142 39.000 0.237 0.000 1.145 863 F HN 0.000 nan 8.300 nan 0.000 0.574