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 1gyw_1_A DATA FIRST_RESID 697 DATA SEQUENCE FNDIAPGIPS ITAYSKNGLK IEFTFERSNT NPSVTVITIQ ASNSTELDMT DATA SEQUENCE DFVFQADVPK TFQLQLLSPS SSVVPAFNTG TITQVIKVLN PQKQQLRMRI DATA SEQUENCE KLTYNHKGSA MQDLAEVNNF PPQSWQ 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 697 F HA 0.000 nan 4.527 nan 0.000 0.279 697 F C 0.000 175.800 175.800 0.001 0.000 0.967 697 F CA 0.000 58.000 58.000 0.000 0.000 1.383 697 F CB 0.000 39.001 39.000 0.001 0.000 1.145 698 N N 3.861 122.159 118.700 -0.669 0.000 2.296 698 N HA 0.349 5.089 4.740 0.000 0.000 0.294 698 N C -0.386 174.763 175.510 -0.601 0.000 1.033 698 N CA -0.495 52.291 53.050 -0.439 0.000 0.839 698 N CB 1.520 39.876 38.487 -0.217 0.000 1.395 698 N HN 0.537 nan 8.380 nan 0.000 0.479 699 D N 2.934 123.121 120.400 -0.355 0.000 2.369 699 D HA 0.098 4.738 4.640 0.000 0.000 0.211 699 D C 0.324 176.566 176.300 -0.096 0.000 1.077 699 D CA -0.100 53.770 54.000 -0.218 0.000 0.842 699 D CB -0.111 40.687 40.800 -0.003 0.000 0.947 699 D HN 0.493 nan 8.370 nan 0.000 0.509 700 I N 1.495 122.013 120.570 -0.087 0.000 2.692 700 I HA 0.148 4.318 4.170 0.000 0.000 0.284 700 I C 1.078 177.170 176.117 -0.041 0.000 1.159 700 I CA -0.598 60.676 61.300 -0.044 0.000 1.423 700 I CB 0.746 38.724 38.000 -0.036 0.000 1.380 700 I HN -0.032 nan 8.210 nan 0.000 0.580 701 A N 8.101 130.912 122.820 -0.015 0.000 2.531 701 A HA 0.326 4.646 4.320 0.000 0.000 0.236 701 A C -2.084 175.494 177.584 -0.011 0.000 1.062 701 A CA -0.831 51.201 52.037 -0.007 0.000 0.760 701 A CB -0.685 18.323 19.000 0.013 0.000 0.995 701 A HN 0.529 nan 8.150 nan 0.000 0.501 702 P HA 0.570 nan 4.420 nan 0.000 0.282 702 P C 0.481 177.781 177.300 0.000 0.000 1.249 702 P CA 1.020 64.111 63.100 -0.016 0.000 0.806 702 P CB 1.162 32.850 31.700 -0.019 0.000 0.984 703 G N 1.591 110.390 108.800 -0.002 0.000 2.500 703 G HA2 -0.123 3.837 3.960 0.000 0.000 0.209 703 G HA3 -0.123 3.837 3.960 0.000 0.000 0.209 703 G C -0.992 173.922 174.900 0.024 0.000 1.283 703 G CA -0.646 44.463 45.100 0.014 0.000 0.960 703 G HN 0.549 nan 8.290 nan 0.000 0.528 704 I N 2.563 123.170 120.570 0.061 0.000 2.325 704 I HA 0.330 4.500 4.170 0.000 0.000 0.291 704 I C -1.845 174.361 176.117 0.149 0.000 1.019 704 I CA -1.704 59.641 61.300 0.075 0.000 1.302 704 I CB 1.447 39.504 38.000 0.095 0.000 1.401 704 I HN 0.204 nan 8.210 nan 0.000 0.485 705 P HA 0.100 nan 4.420 nan 0.000 0.268 705 P C -0.485 176.989 177.300 0.290 0.000 1.205 705 P CA -0.067 63.120 63.100 0.146 0.000 0.771 705 P CB 0.538 32.293 31.700 0.091 0.000 0.858 706 S N 1.734 117.578 115.700 0.239 0.000 2.592 706 S HA 0.514 4.984 4.470 0.000 0.000 0.271 706 S C 0.576 175.303 174.600 0.211 0.000 1.326 706 S CA -0.378 57.969 58.200 0.246 0.000 1.024 706 S CB -0.062 63.210 63.200 0.121 0.000 0.921 706 S HN 0.441 nan 8.310 nan 0.000 0.527 707 I N -1.560 119.130 120.570 0.200 0.000 2.969 707 I HA 0.573 4.743 4.170 0.000 0.000 0.307 707 I C -0.823 175.286 176.117 -0.013 0.000 1.149 707 I CA -0.830 60.527 61.300 0.096 0.000 1.008 707 I CB 2.212 40.280 38.000 0.112 0.000 1.232 707 I HN 0.281 nan 8.210 nan 0.000 0.435 708 T N 3.374 117.894 114.554 -0.057 0.000 2.727 708 T HA 0.477 4.827 4.350 0.000 0.000 0.298 708 T C 0.874 175.460 174.700 -0.190 0.000 0.942 708 T CA -0.013 62.023 62.100 -0.106 0.000 0.997 708 T CB 1.468 70.294 68.868 -0.071 0.000 0.917 708 T HN 0.762 nan 8.240 nan 0.000 0.487 709 A N 3.835 126.445 122.820 -0.351 0.000 1.975 709 A HA 0.271 4.591 4.320 0.000 0.000 0.215 709 A C 0.308 177.784 177.584 -0.179 0.000 1.170 709 A CA 0.661 52.398 52.037 -0.500 0.000 0.656 709 A CB 0.032 18.292 19.000 -1.234 0.000 0.821 709 A HN 0.785 nan 8.150 nan 0.000 0.449 710 Y N -1.563 118.595 120.300 -0.237 0.000 2.521 710 Y HA 0.516 5.066 4.550 0.000 0.000 0.332 710 Y C -1.072 174.778 175.900 -0.083 0.000 1.121 710 Y CA -0.459 57.570 58.100 -0.119 0.000 1.037 710 Y CB 1.485 39.910 38.460 -0.059 0.000 1.330 710 Y HN -0.059 nan 8.280 nan 0.000 0.452 711 S N 6.139 121.588 115.700 -0.418 0.000 2.653 711 S HA 0.543 5.013 4.470 0.000 0.000 0.268 711 S C -1.943 172.403 174.600 -0.424 0.000 1.153 711 S CA -0.653 57.383 58.200 -0.272 0.000 1.036 711 S CB 0.530 63.645 63.200 -0.142 0.000 1.103 711 S HN 0.680 nan 8.310 nan 0.000 0.466 712 K N 2.968 123.168 120.400 -0.333 0.000 2.589 712 K HA 0.270 4.590 4.320 0.000 0.000 0.265 712 K C -0.769 175.827 176.600 -0.008 0.000 0.935 712 K CA -0.520 55.621 56.287 -0.244 0.000 0.850 712 K CB 0.919 33.126 32.500 -0.488 0.000 1.372 712 K HN 0.659 nan 8.250 nan 0.000 0.420 713 N N 1.441 120.152 118.700 0.018 0.000 2.708 713 N HA -0.228 4.512 4.740 0.000 0.000 0.249 713 N C 0.542 176.092 175.510 0.065 0.000 1.097 713 N CA 1.751 54.853 53.050 0.087 0.000 0.710 713 N CB -1.308 37.286 38.487 0.178 0.000 1.032 713 N HN 1.082 nan 8.380 nan 0.000 0.551 714 G N -1.662 107.142 108.800 0.005 0.000 2.179 714 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 714 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 714 G C -0.063 174.791 174.900 -0.077 0.000 0.977 714 G CA 0.525 45.603 45.100 -0.037 0.000 0.641 714 G HN 0.567 nan 8.290 nan 0.000 0.533 715 L N 0.827 122.029 121.223 -0.035 0.000 2.292 715 L HA 0.807 5.147 4.340 0.000 0.000 0.284 715 L C 0.091 176.984 176.870 0.038 0.000 1.065 715 L CA -0.742 54.065 54.840 -0.054 0.000 0.806 715 L CB 1.245 43.285 42.059 -0.032 0.000 1.175 715 L HN 0.167 nan 8.230 nan 0.000 0.431 716 K N 6.001 126.391 120.400 -0.017 0.000 2.426 716 K HA 0.532 4.852 4.320 0.000 0.000 0.254 716 K C -1.667 174.940 176.600 0.013 0.000 0.936 716 K CA -0.690 55.605 56.287 0.013 0.000 0.801 716 K CB 1.163 33.642 32.500 -0.035 0.000 1.139 716 K HN 0.576 nan 8.250 nan 0.000 0.424 717 I N 3.591 124.200 120.570 0.065 0.000 2.382 717 I HA 0.313 4.483 4.170 0.000 0.000 0.286 717 I C -0.209 175.887 176.117 -0.035 0.000 1.002 717 I CA -0.584 60.738 61.300 0.036 0.000 1.135 717 I CB 1.336 39.393 38.000 0.095 0.000 1.288 717 I HN 0.683 nan 8.210 nan 0.000 0.448 718 E N 4.901 125.105 120.200 0.007 0.000 2.242 718 E HA 0.568 4.918 4.350 0.000 0.000 0.275 718 E C -1.369 175.374 176.600 0.237 0.000 1.002 718 E CA -0.502 55.910 56.400 0.021 0.000 0.841 718 E CB 1.867 31.572 29.700 0.009 0.000 1.109 718 E HN 0.199 nan 8.360 nan 0.000 0.394 719 F N 1.170 121.018 119.950 -0.170 0.000 2.493 719 F HA 0.306 4.833 4.527 0.000 0.000 0.329 719 F C 0.268 175.793 175.800 -0.458 0.000 1.126 719 F CA -1.151 56.637 58.000 -0.354 0.000 0.937 719 F CB 1.688 40.445 39.000 -0.405 0.000 1.146 719 F HN 0.283 nan 8.300 nan 0.000 0.442 720 T N 0.040 114.392 114.554 -0.337 0.000 2.912 720 T HA 0.832 5.182 4.350 0.000 0.000 0.288 720 T C -0.949 173.469 174.700 -0.469 0.000 1.030 720 T CA -0.639 61.301 62.100 -0.266 0.000 1.020 720 T CB 1.711 70.528 68.868 -0.084 0.000 1.056 720 T HN 0.158 nan 8.240 nan 0.000 0.480 721 F N 0.355 120.348 119.950 0.072 0.000 2.540 721 F HA 0.589 5.116 4.527 -0.000 0.000 0.317 721 F C 0.251 176.074 175.800 0.038 0.000 1.104 721 F CA -0.943 57.095 58.000 0.063 0.000 0.913 721 F CB 2.238 41.304 39.000 0.109 0.000 1.170 721 F HN 0.427 nan 8.300 nan 0.000 0.450 722 E N 1.922 122.240 120.200 0.197 0.000 2.216 722 E HA 0.279 4.629 4.350 0.000 0.000 0.260 722 E C -0.968 175.694 176.600 0.104 0.000 0.880 722 E CA -1.037 55.432 56.400 0.116 0.000 0.765 722 E CB 2.254 31.990 29.700 0.060 0.000 1.174 722 E HN 0.405 nan 8.360 nan 0.000 0.417 723 R N 1.597 122.145 120.500 0.080 0.000 2.347 723 R HA 0.123 4.463 4.340 0.000 0.000 0.304 723 R C -0.007 176.314 176.300 0.035 0.000 1.072 723 R CA -0.012 56.120 56.100 0.053 0.000 0.980 723 R CB 0.510 30.826 30.300 0.027 0.000 0.986 723 R HN 0.363 nan 8.270 nan 0.000 0.448 724 S N 3.209 118.928 115.700 0.030 0.000 2.552 724 S HA -0.002 4.468 4.470 0.000 0.000 0.289 724 S C 0.772 175.378 174.600 0.011 0.000 1.304 724 S CA -0.323 57.888 58.200 0.019 0.000 1.063 724 S CB 0.336 63.546 63.200 0.017 0.000 0.848 724 S HN 0.714 nan 8.310 nan 0.000 0.499 725 N N 2.190 120.895 118.700 0.008 0.000 2.331 725 N HA -0.045 4.695 4.740 0.000 0.000 0.180 725 N C 1.776 177.286 175.510 0.001 0.000 1.019 725 N CA 1.695 54.747 53.050 0.004 0.000 0.881 725 N CB -0.228 38.261 38.487 0.003 0.000 0.972 725 N HN 0.857 nan 8.380 nan 0.000 0.435 726 T N -3.833 110.722 114.554 0.002 0.000 3.014 726 T HA 0.159 4.509 4.350 0.000 0.000 0.250 726 T C 0.423 175.122 174.700 -0.001 0.000 1.060 726 T CA -0.115 61.985 62.100 -0.000 0.000 1.040 726 T CB 0.266 69.134 68.868 0.000 0.000 0.971 726 T HN -0.119 nan 8.240 nan 0.000 0.497 727 N N 1.695 120.396 118.700 0.000 0.000 2.617 727 N HA 0.374 5.114 4.740 0.000 0.000 0.263 727 N C -2.635 172.875 175.510 -0.000 0.000 1.074 727 N CA -2.031 51.018 53.050 -0.001 0.000 0.841 727 N CB 2.172 40.659 38.487 0.000 0.000 1.221 727 N HN -0.101 nan 8.380 nan 0.000 0.529 728 P HA -0.090 nan 4.420 nan 0.000 0.218 728 P C 0.778 178.076 177.300 -0.003 0.000 1.146 728 P CA 1.180 64.277 63.100 -0.006 0.000 0.813 728 P CB 0.268 31.961 31.700 -0.011 0.000 0.778 729 S N -2.596 113.098 115.700 -0.009 0.000 2.605 729 S HA 0.141 4.611 4.470 0.000 0.000 0.217 729 S C 0.570 175.171 174.600 0.001 0.000 0.958 729 S CA -0.269 57.921 58.200 -0.016 0.000 0.919 729 S CB -0.544 62.629 63.200 -0.045 0.000 0.780 729 S HN -0.144 nan 8.310 nan 0.000 0.507 730 V N 2.260 122.183 119.914 0.015 0.000 2.398 730 V HA 0.517 4.637 4.120 0.000 0.000 0.286 730 V C -0.306 175.818 176.094 0.051 0.000 1.026 730 V CA -0.209 62.109 62.300 0.030 0.000 0.868 730 V CB 1.517 33.353 31.823 0.022 0.000 0.982 730 V HN 0.341 nan 8.190 nan 0.000 0.443 731 T N 4.275 118.874 114.554 0.075 0.000 2.881 731 T HA 0.479 4.829 4.350 0.000 0.000 0.291 731 T C -0.545 174.221 174.700 0.109 0.000 0.990 731 T CA -0.382 61.785 62.100 0.112 0.000 0.976 731 T CB 1.658 70.620 68.868 0.156 0.000 0.970 731 T HN 0.296 nan 8.240 nan 0.000 0.438 732 V N 5.203 125.173 119.914 0.093 0.000 2.383 732 V HA 0.504 4.624 4.120 0.000 0.000 0.275 732 V C -0.114 175.987 176.094 0.012 0.000 1.036 732 V CA -0.656 61.667 62.300 0.038 0.000 0.889 732 V CB 0.926 32.760 31.823 0.017 0.000 0.985 732 V HN 0.775 nan 8.190 nan 0.000 0.459 733 I N 3.932 124.445 120.570 -0.095 0.000 2.389 733 I HA 0.376 4.546 4.170 0.000 0.000 0.288 733 I C 0.040 175.961 176.117 -0.327 0.000 0.999 733 I CA -0.206 60.917 61.300 -0.296 0.000 1.129 733 I CB 2.079 39.824 38.000 -0.424 0.000 1.288 733 I HN 0.487 nan 8.210 nan 0.000 0.444 734 T N 7.101 121.466 114.554 -0.315 0.000 2.767 734 T HA 0.463 4.813 4.350 0.000 0.000 0.284 734 T C -0.030 174.491 174.700 -0.300 0.000 0.973 734 T CA -0.362 61.587 62.100 -0.252 0.000 0.996 734 T CB 1.036 69.811 68.868 -0.154 0.000 0.927 734 T HN 0.475 nan 8.240 nan 0.000 0.456 735 I N 1.777 122.161 120.570 -0.309 0.000 2.385 735 I HA 0.507 4.677 4.170 0.000 0.000 0.294 735 I C -0.642 175.403 176.117 -0.121 0.000 0.988 735 I CA -0.692 60.484 61.300 -0.207 0.000 1.265 735 I CB 1.054 38.833 38.000 -0.368 0.000 1.388 735 I HN 0.360 nan 8.210 nan 0.000 0.480 736 Q N 6.550 126.319 119.800 -0.052 0.000 2.327 736 Q HA 0.581 4.921 4.340 0.000 0.000 0.270 736 Q C -0.789 175.164 176.000 -0.078 0.000 1.022 736 Q CA -0.661 55.100 55.803 -0.070 0.000 0.773 736 Q CB 2.003 30.707 28.738 -0.057 0.000 1.251 736 Q HN 0.859 nan 8.270 nan 0.000 0.457 737 A N 2.190 124.925 122.820 -0.142 0.000 2.306 737 A HA 0.750 5.070 4.320 0.000 0.000 0.314 737 A C -0.057 177.388 177.584 -0.231 0.000 1.164 737 A CA -0.359 51.545 52.037 -0.222 0.000 0.822 737 A CB 0.738 19.462 19.000 -0.460 0.000 1.130 737 A HN 0.766 nan 8.150 nan 0.000 0.496 738 S N 1.135 116.713 115.700 -0.204 0.000 2.595 738 S HA 0.694 5.164 4.470 0.000 0.000 0.281 738 S C -1.008 173.477 174.600 -0.192 0.000 1.117 738 S CA -0.906 57.194 58.200 -0.167 0.000 0.873 738 S CB 1.705 64.843 63.200 -0.102 0.000 1.108 738 S HN 0.753 nan 8.310 nan 0.000 0.477 739 N N 0.464 119.061 118.700 -0.171 0.000 2.576 739 N HA 0.284 5.024 4.740 0.000 0.000 0.269 739 N C 0.181 175.610 175.510 -0.136 0.000 1.058 739 N CA -0.377 52.561 53.050 -0.186 0.000 0.860 739 N CB 1.603 39.953 38.487 -0.227 0.000 1.249 739 N HN 0.669 nan 8.380 nan 0.000 0.525 740 S N 0.662 116.293 115.700 -0.116 0.000 2.650 740 S HA 0.017 4.487 4.470 0.000 0.000 0.219 740 S C 1.047 175.560 174.600 -0.145 0.000 0.960 740 S CA 0.175 58.316 58.200 -0.099 0.000 0.925 740 S CB -0.711 62.450 63.200 -0.064 0.000 0.775 740 S HN 0.669 nan 8.310 nan 0.000 0.525 741 T N -0.018 114.434 114.554 -0.170 0.000 2.867 741 T HA 0.376 4.726 4.350 0.000 0.000 0.286 741 T C 0.492 174.911 174.700 -0.469 0.000 1.022 741 T CA -0.703 61.284 62.100 -0.189 0.000 0.933 741 T CB 0.677 69.558 68.868 0.023 0.000 1.280 741 T HN 0.241 nan 8.240 nan 0.000 0.566 742 E N -0.357 119.580 120.200 -0.439 0.000 2.481 742 E HA 0.328 4.678 4.350 0.000 0.000 0.198 742 E C -0.323 176.103 176.600 -0.290 0.000 1.027 742 E CA -0.070 55.852 56.400 -0.798 0.000 0.900 742 E CB 0.256 29.725 29.700 -0.385 0.000 0.993 742 E HN 0.400 nan 8.360 nan 0.000 0.482 743 L N 1.454 122.632 121.223 -0.076 0.000 2.386 743 L HA 0.328 4.668 4.340 0.000 0.000 0.271 743 L C -0.450 176.530 176.870 0.183 0.000 0.993 743 L CA -1.150 53.734 54.840 0.074 0.000 0.819 743 L CB 2.028 44.093 42.059 0.009 0.000 1.294 743 L HN -0.150 nan 8.230 nan 0.000 0.414 744 D N 2.549 123.036 120.400 0.145 0.000 2.423 744 D HA 0.214 4.854 4.640 0.000 0.000 0.238 744 D C -0.228 176.195 176.300 0.204 0.000 1.142 744 D CA 0.653 54.725 54.000 0.120 0.000 0.884 744 D CB 0.860 41.721 40.800 0.103 0.000 1.199 744 D HN 0.267 nan 8.370 nan 0.000 0.438 745 M N 1.494 121.140 119.600 0.076 0.000 2.088 745 M HA 0.223 4.703 4.480 0.000 0.000 0.346 745 M C 0.169 176.564 176.300 0.157 0.000 1.111 745 M CA -0.562 54.815 55.300 0.129 0.000 1.017 745 M CB 1.378 33.874 32.600 -0.172 0.000 1.568 745 M HN 0.279 nan 8.290 nan 0.000 0.445 746 T N -2.068 112.628 114.554 0.237 0.000 2.948 746 T HA 0.375 4.725 4.350 0.000 0.000 0.285 746 T C 0.089 174.931 174.700 0.237 0.000 1.019 746 T CA -0.890 61.325 62.100 0.190 0.000 1.013 746 T CB 1.050 70.001 68.868 0.139 0.000 1.117 746 T HN 0.775 nan 8.240 nan 0.000 0.533 747 D N -0.361 120.150 120.400 0.185 0.000 2.701 747 D HA -0.182 4.458 4.640 0.000 0.000 0.235 747 D C -0.606 175.826 176.300 0.221 0.000 1.155 747 D CA 0.429 54.529 54.000 0.165 0.000 0.649 747 D CB -1.313 39.556 40.800 0.114 0.000 1.050 747 D HN 0.577 nan 8.370 nan 0.000 0.425 748 F N 0.835 120.843 119.950 0.097 0.000 2.543 748 F HA 0.244 4.771 4.527 -0.000 0.000 0.375 748 F C 0.116 175.970 175.800 0.089 0.000 1.075 748 F CA -0.145 57.913 58.000 0.098 0.000 1.225 748 F CB 0.735 39.744 39.000 0.016 0.000 1.099 748 F HN -0.163 nan 8.300 nan 0.000 0.561 749 V N 8.739 128.372 119.914 -0.469 0.000 2.443 749 V HA 0.243 4.363 4.120 0.000 0.000 0.293 749 V C -0.843 174.924 176.094 -0.546 0.000 1.021 749 V CA -0.888 61.205 62.300 -0.344 0.000 0.848 749 V CB 1.338 33.064 31.823 -0.162 0.000 0.998 749 V HN 0.626 nan 8.190 nan 0.000 0.424 750 F N 5.086 124.751 119.950 -0.474 0.000 2.415 750 F HA 0.678 5.205 4.527 0.000 0.000 0.348 750 F C 0.107 175.825 175.800 -0.137 0.000 1.119 750 F CA 0.168 57.986 58.000 -0.303 0.000 1.069 750 F CB 1.022 39.977 39.000 -0.075 0.000 1.124 750 F HN 0.497 nan 8.300 nan 0.000 0.472 751 Q N 4.270 123.687 119.800 -0.639 0.000 2.451 751 Q HA 0.872 5.212 4.340 0.000 0.000 0.281 751 Q C -1.583 174.046 176.000 -0.619 0.000 1.099 751 Q CA -1.483 54.069 55.803 -0.419 0.000 0.806 751 Q CB 2.465 31.057 28.738 -0.243 0.000 1.419 751 Q HN 0.833 nan 8.270 nan 0.000 0.427 752 A N 1.224 123.873 122.820 -0.285 0.000 2.594 752 A HA 0.645 4.965 4.320 0.000 0.000 0.295 752 A C -1.826 175.718 177.584 -0.067 0.000 1.071 752 A CA -0.700 51.227 52.037 -0.184 0.000 0.685 752 A CB 1.668 20.651 19.000 -0.027 0.000 1.285 752 A HN 0.622 nan 8.150 nan 0.000 0.405 753 D N 0.296 120.664 120.400 -0.052 0.000 2.433 753 D HA 0.629 5.269 4.640 0.000 0.000 0.236 753 D C -0.365 175.899 176.300 -0.059 0.000 1.026 753 D CA 0.014 53.988 54.000 -0.044 0.000 0.884 753 D CB 2.282 43.050 40.800 -0.053 0.000 1.384 753 D HN 0.761 nan 8.370 nan 0.000 0.477 754 V N -1.488 118.373 119.914 -0.088 0.000 3.126 754 V HA 0.707 4.827 4.120 0.000 0.000 0.314 754 V C -2.676 173.299 176.094 -0.199 0.000 1.138 754 V CA -2.163 60.007 62.300 -0.216 0.000 1.034 754 V CB 1.193 32.875 31.823 -0.234 0.000 1.075 754 V HN 0.306 nan 8.190 nan 0.000 0.442 755 P HA 0.330 nan 4.420 nan 0.000 0.270 755 P C -0.063 177.280 177.300 0.071 0.000 1.223 755 P CA -0.371 62.650 63.100 -0.132 0.000 0.785 755 P CB 0.472 32.068 31.700 -0.173 0.000 0.923 756 K N 0.015 120.461 120.400 0.077 0.000 2.211 756 K HA -0.113 4.207 4.320 0.000 0.000 0.204 756 K C 1.724 178.400 176.600 0.127 0.000 1.047 756 K CA 1.980 58.316 56.287 0.083 0.000 0.935 756 K CB -1.391 31.137 32.500 0.046 0.000 0.728 756 K HN 0.647 nan 8.250 nan 0.000 0.452 757 T N -1.661 113.010 114.554 0.196 0.000 3.035 757 T HA 0.036 4.386 4.350 0.000 0.000 0.268 757 T C 0.502 175.251 174.700 0.082 0.000 1.109 757 T CA 0.283 62.450 62.100 0.112 0.000 1.119 757 T CB -0.272 68.624 68.868 0.047 0.000 0.900 757 T HN -0.148 nan 8.240 nan 0.000 0.503 758 F N 1.678 121.609 119.950 -0.033 0.000 2.411 758 F HA 0.619 5.146 4.527 0.000 0.000 0.324 758 F C 0.720 176.509 175.800 -0.018 0.000 1.086 758 F CA -1.369 56.613 58.000 -0.030 0.000 1.028 758 F CB 0.937 39.911 39.000 -0.043 0.000 1.284 758 F HN -0.008 nan 8.300 nan 0.000 0.501 759 Q N 0.951 120.863 119.800 0.187 0.000 2.413 759 Q HA 0.672 5.012 4.340 0.000 0.000 0.276 759 Q C -1.810 174.254 176.000 0.107 0.000 1.099 759 Q CA -1.162 54.706 55.803 0.108 0.000 0.814 759 Q CB 3.280 32.053 28.738 0.057 0.000 1.379 759 Q HN 0.445 nan 8.270 nan 0.000 0.436 760 L N 1.312 122.579 121.223 0.074 0.000 2.381 760 L HA 0.394 4.734 4.340 0.000 0.000 0.268 760 L C -1.382 175.517 176.870 0.048 0.000 0.997 760 L CA -0.137 54.742 54.840 0.065 0.000 0.818 760 L CB 2.195 44.288 42.059 0.058 0.000 1.310 760 L HN 0.635 nan 8.230 nan 0.000 0.416 761 Q N 4.744 124.571 119.800 0.045 0.000 2.290 761 Q HA 0.458 4.798 4.340 0.000 0.000 0.269 761 Q C -1.988 174.032 176.000 0.035 0.000 1.016 761 Q CA -0.546 55.278 55.803 0.034 0.000 0.754 761 Q CB 1.515 30.269 28.738 0.025 0.000 1.247 761 Q HN 0.666 nan 8.270 nan 0.000 0.451 762 L N 5.981 127.229 121.223 0.042 0.000 2.255 762 L HA 0.414 4.754 4.340 0.000 0.000 0.289 762 L C -0.111 176.779 176.870 0.033 0.000 1.046 762 L CA -0.405 54.465 54.840 0.051 0.000 0.816 762 L CB 0.770 42.879 42.059 0.083 0.000 1.197 762 L HN 0.593 nan 8.230 nan 0.000 0.427 763 L N 1.879 123.112 121.223 0.016 0.000 2.469 763 L HA 0.337 4.677 4.340 0.000 0.000 0.253 763 L C 0.954 177.834 176.870 0.017 0.000 1.143 763 L CA -0.490 54.356 54.840 0.011 0.000 0.804 763 L CB 1.203 43.260 42.059 -0.002 0.000 1.214 763 L HN 0.627 nan 8.230 nan 0.000 0.476 764 S N 0.919 116.629 115.700 0.016 0.000 2.576 764 S HA 0.373 4.843 4.470 0.000 0.000 0.276 764 S C -2.258 172.354 174.600 0.020 0.000 1.339 764 S CA -1.031 57.183 58.200 0.024 0.000 1.039 764 S CB 0.664 63.877 63.200 0.021 0.000 0.902 764 S HN 0.403 nan 8.310 nan 0.000 0.516 765 P HA 0.268 nan 4.420 nan 0.000 0.279 765 P C 0.724 178.041 177.300 0.029 0.000 1.252 765 P CA -0.689 62.433 63.100 0.037 0.000 0.811 765 P CB 1.273 33.025 31.700 0.086 0.000 1.035 766 S N 0.028 115.736 115.700 0.013 0.000 2.447 766 S HA 0.024 4.494 4.470 0.000 0.000 0.233 766 S C 0.917 175.526 174.600 0.015 0.000 1.006 766 S CA 0.828 59.031 58.200 0.005 0.000 0.957 766 S CB -0.438 62.755 63.200 -0.011 0.000 0.773 766 S HN 0.718 nan 8.310 nan 0.000 0.507 767 S N -1.795 113.924 115.700 0.031 0.000 2.655 767 S HA 0.522 4.992 4.470 0.000 0.000 0.266 767 S C -0.232 174.416 174.600 0.080 0.000 1.149 767 S CA -0.180 58.043 58.200 0.040 0.000 0.818 767 S CB 0.813 64.022 63.200 0.015 0.000 1.130 767 S HN 0.057 nan 8.310 nan 0.000 0.476 768 S N 0.067 115.817 115.700 0.083 0.000 2.523 768 S HA 0.361 4.831 4.470 0.000 0.000 0.217 768 S C -0.418 174.256 174.600 0.123 0.000 0.996 768 S CA -0.003 58.277 58.200 0.134 0.000 0.921 768 S CB 0.445 63.710 63.200 0.108 0.000 0.829 768 S HN 0.506 nan 8.310 nan 0.000 0.495 769 V N 2.535 122.478 119.914 0.049 0.000 2.417 769 V HA 0.430 4.550 4.120 0.000 0.000 0.291 769 V C -0.453 175.595 176.094 -0.076 0.000 1.024 769 V CA -0.680 61.629 62.300 0.015 0.000 0.861 769 V CB 1.764 33.602 31.823 0.027 0.000 0.985 769 V HN 0.016 nan 8.190 nan 0.000 0.436 770 V N 7.015 126.841 119.914 -0.146 0.000 2.304 770 V HA 0.310 4.430 4.120 0.000 0.000 0.269 770 V C -2.317 173.699 176.094 -0.130 0.000 1.036 770 V CA -2.001 60.159 62.300 -0.233 0.000 0.840 770 V CB 0.931 32.498 31.823 -0.427 0.000 1.036 770 V HN 0.712 nan 8.190 nan 0.000 0.466 771 P HA 0.203 nan 4.420 nan 0.000 0.269 771 P C 0.014 177.307 177.300 -0.011 0.000 1.209 771 P CA 0.157 63.250 63.100 -0.011 0.000 0.776 771 P CB 0.633 32.339 31.700 0.009 0.000 0.876 772 A N 2.682 125.528 122.820 0.044 0.000 2.386 772 A HA 0.415 4.735 4.320 0.000 0.000 0.248 772 A C 0.074 177.739 177.584 0.134 0.000 1.082 772 A CA -0.039 51.996 52.037 -0.003 0.000 0.789 772 A CB -1.050 17.979 19.000 0.049 0.000 1.025 772 A HN 0.617 nan 8.150 nan 0.000 0.490 773 F N -0.940 119.010 119.950 -0.001 0.000 2.746 773 F HA -0.248 4.279 4.527 0.000 0.000 0.315 773 F C 0.668 176.458 175.800 -0.016 0.000 0.666 773 F CA 0.987 58.985 58.000 -0.004 0.000 1.381 773 F CB -2.267 36.734 39.000 0.001 0.000 1.739 773 F HN 0.863 nan 8.300 nan 0.000 0.322 774 N N -1.452 117.287 118.700 0.065 0.000 2.754 774 N HA -0.216 4.524 4.740 0.000 0.000 0.248 774 N C 0.777 176.310 175.510 0.039 0.000 1.093 774 N CA 0.720 53.785 53.050 0.025 0.000 0.699 774 N CB -0.779 37.721 38.487 0.021 0.000 1.016 774 N HN 0.674 nan 8.380 nan 0.000 0.552 775 T N -3.591 110.997 114.554 0.057 0.000 3.129 775 T HA 0.426 4.776 4.350 0.000 0.000 0.251 775 T C 0.935 175.642 174.700 0.011 0.000 1.117 775 T CA 0.494 62.619 62.100 0.042 0.000 1.034 775 T CB 0.891 69.795 68.868 0.060 0.000 0.968 775 T HN 0.491 nan 8.240 nan 0.000 0.526 776 G N 0.407 109.202 108.800 -0.008 0.000 2.495 776 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 776 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 776 G C -1.086 173.780 174.900 -0.056 0.000 1.397 776 G CA -0.243 44.841 45.100 -0.027 0.000 0.790 776 G HN 0.534 nan 8.290 nan 0.000 0.486 777 T N -2.299 112.215 114.554 -0.067 0.000 2.864 777 T HA 0.792 5.142 4.350 0.000 0.000 0.289 777 T C -0.629 174.007 174.700 -0.107 0.000 1.082 777 T CA -0.790 61.250 62.100 -0.099 0.000 1.009 777 T CB 1.878 70.696 68.868 -0.083 0.000 1.234 777 T HN 0.546 nan 8.240 nan 0.000 0.526 778 I N 1.033 121.516 120.570 -0.145 0.000 2.441 778 I HA 0.425 4.595 4.170 0.000 0.000 0.295 778 I C -0.196 175.864 176.117 -0.094 0.000 0.994 778 I CA -0.716 60.514 61.300 -0.117 0.000 1.144 778 I CB 2.237 40.131 38.000 -0.176 0.000 1.314 778 I HN 0.713 nan 8.210 nan 0.000 0.445 779 T N 5.605 120.121 114.554 -0.063 0.000 2.823 779 T HA 0.426 4.776 4.350 0.000 0.000 0.279 779 T C -0.790 173.871 174.700 -0.064 0.000 0.998 779 T CA -0.513 61.544 62.100 -0.070 0.000 0.994 779 T CB 1.646 70.479 68.868 -0.057 0.000 0.960 779 T HN 0.547 nan 8.240 nan 0.000 0.448 780 Q N 2.382 122.118 119.800 -0.107 0.000 2.289 780 Q HA 0.583 4.923 4.340 0.000 0.000 0.270 780 Q C -1.710 174.199 176.000 -0.153 0.000 1.038 780 Q CA -0.626 55.114 55.803 -0.106 0.000 0.812 780 Q CB 1.642 30.316 28.738 -0.107 0.000 1.300 780 Q HN 0.457 nan 8.270 nan 0.000 0.427 781 V N 5.486 125.339 119.914 -0.103 0.000 2.509 781 V HA 0.479 4.599 4.120 0.000 0.000 0.284 781 V C 0.113 176.150 176.094 -0.095 0.000 1.047 781 V CA -0.425 61.809 62.300 -0.109 0.000 0.952 781 V CB 1.229 33.013 31.823 -0.064 0.000 0.988 781 V HN 0.746 nan 8.190 nan 0.000 0.469 782 I N 2.741 123.238 120.570 -0.122 0.000 2.533 782 I HA 0.653 4.823 4.170 0.000 0.000 0.290 782 I C -0.865 175.229 176.117 -0.038 0.000 1.056 782 I CA -0.796 60.468 61.300 -0.061 0.000 1.057 782 I CB 2.036 40.008 38.000 -0.047 0.000 1.240 782 I HN 0.533 nan 8.210 nan 0.000 0.423 783 K N 6.111 126.513 120.400 0.003 0.000 2.182 783 K HA 0.686 5.006 4.320 0.000 0.000 0.262 783 K C -1.183 175.447 176.600 0.050 0.000 0.957 783 K CA -0.907 55.394 56.287 0.023 0.000 0.842 783 K CB 2.931 35.444 32.500 0.021 0.000 1.099 783 K HN 0.452 nan 8.250 nan 0.000 0.438 784 V N 3.958 123.915 119.914 0.071 0.000 2.417 784 V HA 0.301 4.421 4.120 0.000 0.000 0.291 784 V C -0.794 175.362 176.094 0.103 0.000 1.024 784 V CA -0.927 61.438 62.300 0.109 0.000 0.861 784 V CB 1.347 33.250 31.823 0.133 0.000 0.985 784 V HN 0.543 nan 8.190 nan 0.000 0.436 785 L N 4.725 126.011 121.223 0.105 0.000 2.298 785 L HA 0.542 4.882 4.340 0.000 0.000 0.284 785 L C 0.120 176.966 176.870 -0.041 0.000 1.013 785 L CA 0.128 54.989 54.840 0.034 0.000 0.824 785 L CB 1.388 43.459 42.059 0.021 0.000 1.221 785 L HN 0.571 nan 8.230 nan 0.000 0.418 786 N N 4.570 123.184 118.700 -0.143 0.000 2.844 786 N HA 0.343 5.083 4.740 0.000 0.000 0.268 786 N C -2.160 173.170 175.510 -0.300 0.000 1.574 786 N CA -1.897 50.889 53.050 -0.440 0.000 0.838 786 N CB 1.199 39.512 38.487 -0.289 0.000 1.177 786 N HN 0.172 nan 8.380 nan 0.000 0.495 787 P HA -0.112 nan 4.420 nan 0.000 0.216 787 P C 0.461 177.676 177.300 -0.143 0.000 1.150 787 P CA 1.390 64.401 63.100 -0.148 0.000 0.837 787 P CB 0.345 31.973 31.700 -0.119 0.000 0.786 788 Q N -0.869 118.809 119.800 -0.202 0.000 2.320 788 Q HA 0.106 4.446 4.340 0.000 0.000 0.201 788 Q C 0.004 175.942 176.000 -0.103 0.000 0.910 788 Q CA -0.133 55.587 55.803 -0.138 0.000 0.946 788 Q CB -0.170 28.485 28.738 -0.138 0.000 1.062 788 Q HN 0.171 nan 8.270 nan 0.000 0.503 789 K N 1.612 121.945 120.400 -0.111 0.000 3.177 789 K HA -0.243 4.077 4.320 0.000 0.000 0.266 789 K C -0.619 176.060 176.600 0.131 0.000 0.937 789 K CA 0.498 56.810 56.287 0.043 0.000 0.702 789 K CB -1.048 31.512 32.500 0.101 0.000 1.365 789 K HN 0.445 nan 8.250 nan 0.000 0.466 790 Q N 0.161 119.912 119.800 -0.080 0.000 2.237 790 Q HA 0.182 4.522 4.340 0.000 0.000 0.219 790 Q C 0.095 175.818 176.000 -0.461 0.000 0.999 790 Q CA -0.841 54.878 55.803 -0.140 0.000 0.959 790 Q CB 0.496 29.189 28.738 -0.075 0.000 1.173 790 Q HN 0.132 nan 8.270 nan 0.000 0.527 791 Q N 1.335 120.583 119.800 -0.919 0.000 2.247 791 Q HA 0.060 4.400 4.340 0.000 0.000 0.288 791 Q C -1.230 174.321 176.000 -0.748 0.000 1.079 791 Q CA -0.040 54.839 55.803 -1.540 0.000 0.932 791 Q CB 0.181 28.410 28.738 -0.848 0.000 1.133 791 Q HN 0.450 nan 8.270 nan 0.000 0.377 792 L N 5.176 125.876 121.223 -0.873 0.000 2.455 792 L HA 0.232 4.572 4.340 0.000 0.000 0.272 792 L C -0.731 175.835 176.870 -0.506 0.000 1.174 792 L CA 1.035 55.572 54.840 -0.504 0.000 0.869 792 L CB 0.256 42.013 42.059 -0.504 0.000 1.130 792 L HN 0.752 nan 8.230 nan 0.000 0.474 793 R N 6.082 126.240 120.500 -0.570 0.000 2.621 793 R HA 0.684 5.024 4.340 0.000 0.000 0.284 793 R C -1.221 174.951 176.300 -0.214 0.000 0.998 793 R CA -0.726 55.224 56.100 -0.251 0.000 0.895 793 R CB 2.080 32.229 30.300 -0.252 0.000 1.195 793 R HN 0.712 nan 8.270 nan 0.000 0.450 794 M N 1.811 121.487 119.600 0.127 0.000 2.371 794 M HA 0.420 4.900 4.480 0.000 0.000 0.287 794 M C -1.588 174.804 176.300 0.153 0.000 1.149 794 M CA -0.640 54.765 55.300 0.174 0.000 0.929 794 M CB 2.645 35.529 32.600 0.474 0.000 1.683 794 M HN 0.505 nan 8.290 nan 0.000 0.470 795 R N 4.878 125.413 120.500 0.058 0.000 2.343 795 R HA 0.653 4.993 4.340 0.000 0.000 0.320 795 R C -0.944 175.342 176.300 -0.023 0.000 0.956 795 R CA -0.502 55.608 56.100 0.018 0.000 0.836 795 R CB 1.025 31.312 30.300 -0.022 0.000 1.151 795 R HN 0.765 nan 8.270 nan 0.000 0.450 796 I N -0.064 120.478 120.570 -0.047 0.000 2.498 796 I HA 0.522 4.692 4.170 0.000 0.000 0.301 796 I C -0.727 175.238 176.117 -0.252 0.000 0.984 796 I CA -0.745 60.427 61.300 -0.214 0.000 1.204 796 I CB 1.717 39.593 38.000 -0.205 0.000 1.362 796 I HN 0.390 nan 8.210 nan 0.000 0.471 797 K N 6.433 126.609 120.400 -0.374 0.000 2.413 797 K HA 0.642 4.962 4.320 0.000 0.000 0.257 797 K C -1.777 174.613 176.600 -0.349 0.000 0.946 797 K CA -0.632 55.487 56.287 -0.281 0.000 0.823 797 K CB 1.685 34.055 32.500 -0.218 0.000 1.109 797 K HN 0.757 nan 8.250 nan 0.000 0.427 798 L N 2.512 123.584 121.223 -0.252 0.000 2.346 798 L HA 0.566 4.906 4.340 0.000 0.000 0.274 798 L C -0.410 176.403 176.870 -0.095 0.000 1.007 798 L CA -0.852 53.853 54.840 -0.225 0.000 0.818 798 L CB 2.319 44.298 42.059 -0.132 0.000 1.284 798 L HN 0.619 nan 8.230 nan 0.000 0.424 799 T N 1.678 116.171 114.554 -0.102 0.000 3.032 799 T HA 0.689 5.039 4.350 0.000 0.000 0.312 799 T C -1.669 173.113 174.700 0.136 0.000 1.078 799 T CA -0.524 61.558 62.100 -0.030 0.000 1.028 799 T CB 1.472 70.280 68.868 -0.100 0.000 1.091 799 T HN 0.588 nan 8.240 nan 0.000 0.457 800 Y N 0.753 121.054 120.300 0.002 0.000 2.765 800 Y HA 0.572 5.122 4.550 0.000 0.000 0.350 800 Y C -1.600 174.365 175.900 0.108 0.000 1.196 800 Y CA -1.377 56.782 58.100 0.099 0.000 1.119 800 Y CB 0.692 39.307 38.460 0.259 0.000 1.368 800 Y HN 0.362 nan 8.280 nan 0.000 0.463 801 N N 1.516 120.357 118.700 0.235 0.000 2.417 801 N HA 0.395 5.136 4.740 0.000 0.000 0.300 801 N C -1.765 173.941 175.510 0.327 0.000 1.102 801 N CA -0.475 52.664 53.050 0.148 0.000 0.886 801 N CB 1.569 40.124 38.487 0.114 0.000 1.203 801 N HN 0.883 nan 8.380 nan 0.000 0.496 802 H N 1.096 120.222 119.070 0.093 0.000 3.155 802 H HA 0.030 4.586 4.556 -0.000 0.000 0.328 802 H C -0.719 174.644 175.328 0.059 0.000 1.059 802 H CA -0.320 55.807 56.048 0.131 0.000 1.378 802 H CB 0.645 30.566 29.762 0.266 0.000 1.998 802 H HN 0.577 nan 8.280 nan 0.000 0.480 803 K N 2.863 123.082 120.400 -0.303 0.000 3.129 803 K HA -0.199 4.121 4.320 0.000 0.000 0.273 803 K C 0.756 177.289 176.600 -0.112 0.000 1.123 803 K CA 0.949 57.075 56.287 -0.270 0.000 0.800 803 K CB -1.727 30.556 32.500 -0.362 0.000 1.238 803 K HN 1.077 nan 8.250 nan 0.000 0.492 804 G N -0.484 108.284 108.800 -0.053 0.000 2.153 804 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 804 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 804 G C -0.104 174.781 174.900 -0.025 0.000 0.994 804 G CA 0.543 45.627 45.100 -0.027 0.000 0.698 804 G HN 0.404 nan 8.290 nan 0.000 0.521 805 S N -0.466 115.217 115.700 -0.027 0.000 2.526 805 S HA 0.780 5.250 4.470 0.000 0.000 0.293 805 S C 0.322 174.893 174.600 -0.048 0.000 1.092 805 S CA 0.053 58.232 58.200 -0.035 0.000 0.980 805 S CB 1.981 65.156 63.200 -0.041 0.000 1.048 805 S HN 1.542 nan 8.310 nan 0.000 0.483 806 A N 4.339 127.123 122.820 -0.060 0.000 2.395 806 A HA 0.457 4.777 4.320 0.000 0.000 0.286 806 A C 0.122 177.606 177.584 -0.167 0.000 1.193 806 A CA -0.169 51.812 52.037 -0.093 0.000 0.852 806 A CB -0.349 18.613 19.000 -0.063 0.000 1.118 806 A HN 0.687 nan 8.150 nan 0.000 0.524 807 M N 2.160 121.558 119.600 -0.337 0.000 2.233 807 M HA 0.386 4.866 4.480 0.000 0.000 0.355 807 M C -0.575 175.510 176.300 -0.358 0.000 1.191 807 M CA -0.132 54.894 55.300 -0.456 0.000 1.101 807 M CB 1.105 33.129 32.600 -0.961 0.000 1.592 807 M HN 0.703 nan 8.290 nan 0.000 0.461 808 Q N 1.248 120.939 119.800 -0.182 0.000 2.372 808 Q HA 0.685 5.025 4.340 0.000 0.000 0.273 808 Q C -1.343 174.646 176.000 -0.017 0.000 1.078 808 Q CA -0.639 55.108 55.803 -0.092 0.000 0.806 808 Q CB 2.553 31.252 28.738 -0.066 0.000 1.332 808 Q HN 0.459 nan 8.270 nan 0.000 0.435 809 D N 0.849 121.249 120.400 0.001 0.000 2.803 809 D HA 0.520 5.160 4.640 0.000 0.000 0.218 809 D C -1.990 174.300 176.300 -0.018 0.000 1.245 809 D CA -0.526 53.500 54.000 0.042 0.000 0.821 809 D CB 1.946 42.841 40.800 0.159 0.000 1.626 809 D HN 0.381 nan 8.370 nan 0.000 0.487 810 L N 2.301 123.526 121.223 0.004 0.000 2.376 810 L HA 0.918 5.258 4.340 0.000 0.000 0.275 810 L C -1.482 175.402 176.870 0.023 0.000 0.987 810 L CA -0.281 54.546 54.840 -0.022 0.000 0.828 810 L CB 1.375 43.417 42.059 -0.028 0.000 1.249 810 L HN 0.514 nan 8.230 nan 0.000 0.409 811 A N 3.695 126.527 122.820 0.020 0.000 2.547 811 A HA 0.604 4.924 4.320 0.000 0.000 0.297 811 A C -1.140 176.474 177.584 0.049 0.000 1.056 811 A CA -0.648 51.431 52.037 0.069 0.000 0.688 811 A CB 1.202 20.314 19.000 0.188 0.000 1.282 811 A HN 0.678 nan 8.150 nan 0.000 0.400 812 E N 0.752 120.980 120.200 0.047 0.000 2.354 812 E HA 0.439 4.789 4.350 0.000 0.000 0.269 812 E C -0.744 175.882 176.600 0.044 0.000 1.036 812 E CA -0.202 56.226 56.400 0.048 0.000 0.876 812 E CB 0.926 30.648 29.700 0.036 0.000 1.009 812 E HN 0.423 nan 8.360 nan 0.000 0.416 813 V N 5.783 125.732 119.914 0.058 0.000 2.389 813 V HA 0.082 4.202 4.120 0.000 0.000 0.264 813 V C 0.551 176.611 176.094 -0.057 0.000 1.049 813 V CA -0.320 61.934 62.300 -0.076 0.000 0.932 813 V CB 0.875 32.583 31.823 -0.191 0.000 1.011 813 V HN 0.704 nan 8.190 nan 0.000 0.475 814 N N 3.696 122.347 118.700 -0.082 0.000 2.325 814 N HA 0.001 4.741 4.740 0.000 0.000 0.182 814 N C 0.770 176.279 175.510 -0.003 0.000 1.088 814 N CA 0.246 53.291 53.050 -0.009 0.000 0.879 814 N CB 0.309 38.791 38.487 -0.009 0.000 0.983 814 N HN 0.790 nan 8.380 nan 0.000 0.471 815 N N 0.238 118.881 118.700 -0.095 0.000 2.401 815 N HA 0.063 4.803 4.740 0.000 0.000 0.264 815 N C -0.526 174.988 175.510 0.007 0.000 1.238 815 N CA -0.469 52.561 53.050 -0.033 0.000 0.889 815 N CB -0.988 37.469 38.487 -0.051 0.000 1.196 815 N HN -0.061 nan 8.380 nan 0.000 0.511 816 F N 2.493 122.540 119.950 0.161 0.000 2.578 816 F HA 0.159 4.686 4.527 -0.000 0.000 0.381 816 F C -1.300 174.581 175.800 0.136 0.000 1.069 816 F CA -1.138 56.974 58.000 0.187 0.000 1.231 816 F CB 0.423 39.551 39.000 0.213 0.000 1.086 816 F HN 0.031 nan 8.300 nan 0.000 0.564 817 P HA 0.147 nan 4.420 nan 0.000 0.278 817 P C -2.372 174.947 177.300 0.032 0.000 1.238 817 P CA -1.722 61.428 63.100 0.084 0.000 0.794 817 P CB 0.919 32.611 31.700 -0.014 0.000 0.955 818 P HA -0.156 nan 4.420 nan 0.000 0.216 818 P C 1.394 178.289 177.300 -0.675 0.000 1.150 818 P CA 1.712 64.536 63.100 -0.460 0.000 0.843 818 P CB -0.135 31.365 31.700 -0.333 0.000 0.787 819 Q N -0.497 119.087 119.800 -0.360 0.000 2.500 819 Q HA -0.051 4.289 4.340 0.000 0.000 0.213 819 Q C 1.810 177.650 176.000 -0.267 0.000 0.974 819 Q CA 1.218 56.839 55.803 -0.303 0.000 0.918 819 Q CB -0.456 28.174 28.738 -0.180 0.000 0.980 819 Q HN 0.377 nan 8.270 nan 0.000 0.505 820 S N -0.493 115.033 115.700 -0.289 0.000 2.562 820 S HA -0.024 4.446 4.470 0.000 0.000 0.221 820 S C 1.222 175.850 174.600 0.047 0.000 0.975 820 S CA -0.111 57.943 58.200 -0.244 0.000 0.918 820 S CB -0.224 62.608 63.200 -0.614 0.000 0.772 820 S HN 0.682 nan 8.310 nan 0.000 0.531 821 W N 0.038 121.281 121.300 -0.095 0.000 2.977 821 W HA 0.406 5.066 4.660 0.000 0.000 0.236 821 W C 0.251 176.746 176.519 -0.041 0.000 1.053 821 W CA -0.484 56.832 57.345 -0.049 0.000 1.375 821 W CB -0.374 29.076 29.460 -0.018 0.000 0.814 821 W HN 0.170 nan 8.180 nan 0.000 0.713 822 Q N 0.000 119.483 119.800 -0.529 0.000 2.315 822 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 822 Q CA 0.000 55.527 55.803 -0.460 0.000 1.022 822 Q CB 0.000 28.297 28.738 -0.735 0.000 1.108 822 Q HN 0.000 nan 8.270 nan 0.000 0.481