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_B DATA FIRST_RESID 695 DATA SEQUENCE PLFNDIAPGI PSITAYSKNG LKIEFTFERS NTNPSVTVIT IQASNSTELD DATA SEQUENCE MTDFVFQADV PKTFQLQLLS PSSSVVPAFN TGTITQVIKV LNPQKQQLRM DATA SEQUENCE RIKLTYNHKG SAMQDLAEVN NFPPQSWQ 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 695 P HA 0.000 nan 4.420 nan 0.000 0.216 695 P C 0.000 177.315 177.300 0.025 0.000 1.155 695 P CA 0.000 63.126 63.100 0.044 0.000 0.800 695 P CB 0.000 31.732 31.700 0.054 0.000 0.726 696 L N -0.070 121.160 121.223 0.013 0.000 2.513 696 L HA 0.270 4.610 4.340 0.000 0.000 0.222 696 L C 0.303 177.022 176.870 -0.251 0.000 1.096 696 L CA 0.358 55.125 54.840 -0.121 0.000 0.857 696 L CB -0.064 41.884 42.059 -0.185 0.000 1.026 696 L HN 0.256 nan 8.230 nan 0.000 0.469 697 F N 0.206 120.155 119.950 -0.000 0.000 2.408 697 F HA 0.214 4.741 4.527 0.000 0.000 0.344 697 F C 1.279 177.078 175.800 -0.001 0.000 1.112 697 F CA -0.380 57.620 58.000 -0.000 0.000 1.096 697 F CB 0.858 39.858 39.000 -0.000 0.000 1.129 697 F HN -0.183 nan 8.300 nan 0.000 0.486 698 N N 1.003 119.793 118.700 0.149 0.000 2.354 698 N HA -0.103 4.637 4.740 0.000 0.000 0.179 698 N C -0.092 175.466 175.510 0.081 0.000 1.021 698 N CA 0.429 53.529 53.050 0.083 0.000 0.887 698 N CB -0.368 38.144 38.487 0.043 0.000 0.974 698 N HN 0.621 nan 8.380 nan 0.000 0.437 699 D N 1.008 121.470 120.400 0.102 0.000 2.601 699 D HA -0.161 4.479 4.640 0.000 0.000 0.229 699 D C 0.163 176.486 176.300 0.039 0.000 1.140 699 D CA 0.408 54.445 54.000 0.061 0.000 0.862 699 D CB 0.750 41.583 40.800 0.054 0.000 1.192 699 D HN 0.146 nan 8.370 nan 0.000 0.480 700 I N 0.871 121.453 120.570 0.021 0.000 2.472 700 I HA 0.310 4.480 4.170 0.000 0.000 0.290 700 I C 1.060 177.179 176.117 0.005 0.000 1.016 700 I CA -0.994 60.312 61.300 0.011 0.000 1.348 700 I CB 1.292 39.292 38.000 0.001 0.000 1.417 700 I HN 0.495 nan 8.210 nan 0.000 0.521 701 A N 7.642 130.465 122.820 0.004 0.000 2.498 701 A HA 0.411 4.731 4.320 0.000 0.000 0.239 701 A C -1.972 175.609 177.584 -0.004 0.000 1.068 701 A CA -0.870 51.167 52.037 0.002 0.000 0.766 701 A CB -0.678 18.327 19.000 0.008 0.000 1.003 701 A HN 0.581 nan 8.150 nan 0.000 0.497 702 P HA 0.474 nan 4.420 nan 0.000 0.274 702 P C 0.794 178.094 177.300 -0.001 0.000 1.231 702 P CA 0.993 64.090 63.100 -0.006 0.000 0.790 702 P CB 0.795 32.491 31.700 -0.006 0.000 0.951 703 G N 1.985 110.781 108.800 -0.007 0.000 2.527 703 G HA2 -0.226 3.734 3.960 0.000 0.000 0.268 703 G HA3 -0.226 3.734 3.960 0.000 0.000 0.268 703 G C -0.592 174.300 174.900 -0.014 0.000 1.175 703 G CA -0.002 45.097 45.100 -0.001 0.000 0.962 703 G HN 0.639 nan 8.290 nan 0.000 0.560 704 I N 2.549 123.128 120.570 0.015 0.000 2.406 704 I HA 0.422 4.592 4.170 0.000 0.000 0.290 704 I C -2.152 174.003 176.117 0.063 0.000 0.999 704 I CA -1.976 59.314 61.300 -0.016 0.000 1.124 704 I CB 2.293 40.283 38.000 -0.016 0.000 1.289 704 I HN 0.257 nan 8.210 nan 0.000 0.441 705 P HA 0.196 nan 4.420 nan 0.000 0.272 705 P C -0.533 176.905 177.300 0.230 0.000 1.223 705 P CA -0.279 62.877 63.100 0.093 0.000 0.784 705 P CB 0.699 32.425 31.700 0.043 0.000 0.923 706 S N 0.614 116.450 115.700 0.226 0.000 2.632 706 S HA 0.637 5.107 4.470 0.000 0.000 0.271 706 S C 0.370 175.111 174.600 0.234 0.000 1.260 706 S CA -0.484 57.889 58.200 0.287 0.000 1.010 706 S CB -0.061 63.233 63.200 0.155 0.000 0.965 706 S HN 0.404 nan 8.310 nan 0.000 0.534 707 I N -1.371 119.345 120.570 0.244 0.000 3.074 707 I HA 0.583 4.753 4.170 0.000 0.000 0.310 707 I C -0.831 175.283 176.117 -0.004 0.000 1.153 707 I CA -0.791 60.574 61.300 0.108 0.000 0.993 707 I CB 2.181 40.250 38.000 0.114 0.000 1.237 707 I HN 0.279 nan 8.210 nan 0.000 0.443 708 T N 2.939 117.459 114.554 -0.056 0.000 2.738 708 T HA 0.476 4.827 4.350 0.000 0.000 0.298 708 T C 0.867 175.448 174.700 -0.199 0.000 0.962 708 T CA -0.055 61.983 62.100 -0.104 0.000 0.972 708 T CB 1.398 70.229 68.868 -0.062 0.000 0.928 708 T HN 0.748 nan 8.240 nan 0.000 0.474 709 A N 3.903 126.494 122.820 -0.382 0.000 2.067 709 A HA 0.215 4.535 4.320 0.000 0.000 0.217 709 A C 0.322 177.807 177.584 -0.164 0.000 1.156 709 A CA 0.725 52.451 52.037 -0.518 0.000 0.683 709 A CB -0.020 18.182 19.000 -1.329 0.000 0.808 709 A HN 0.789 nan 8.150 nan 0.000 0.455 710 Y N -1.535 118.641 120.300 -0.207 0.000 2.436 710 Y HA 0.480 5.030 4.550 0.000 0.000 0.327 710 Y C -0.934 174.930 175.900 -0.059 0.000 1.138 710 Y CA -0.453 57.592 58.100 -0.093 0.000 1.042 710 Y CB 1.474 39.920 38.460 -0.024 0.000 1.302 710 Y HN -0.110 nan 8.280 nan 0.000 0.439 711 S N 6.451 121.979 115.700 -0.287 0.000 2.571 711 S HA 0.577 5.047 4.470 0.000 0.000 0.238 711 S C -1.808 172.591 174.600 -0.334 0.000 1.153 711 S CA -0.588 57.502 58.200 -0.183 0.000 1.141 711 S CB 0.057 63.191 63.200 -0.110 0.000 1.133 711 S HN 0.593 nan 8.310 nan 0.000 0.464 712 K N 2.453 122.672 120.400 -0.301 0.000 2.546 712 K HA 0.415 4.735 4.320 0.000 0.000 0.264 712 K C -0.500 176.128 176.600 0.047 0.000 0.937 712 K CA -1.070 55.101 56.287 -0.195 0.000 0.833 712 K CB 1.364 33.661 32.500 -0.339 0.000 1.378 712 K HN 0.497 nan 8.250 nan 0.000 0.432 713 N N 0.588 119.321 118.700 0.054 0.000 2.714 713 N HA -0.239 4.501 4.740 0.000 0.000 0.250 713 N C 0.637 176.209 175.510 0.103 0.000 1.117 713 N CA 1.526 54.644 53.050 0.114 0.000 0.719 713 N CB -1.204 37.399 38.487 0.193 0.000 1.081 713 N HN 1.150 nan 8.380 nan 0.000 0.557 714 G N -1.287 107.541 108.800 0.048 0.000 2.199 714 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 714 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 714 G C -0.123 174.760 174.900 -0.029 0.000 0.982 714 G CA 0.417 45.522 45.100 0.007 0.000 0.632 714 G HN 0.531 nan 8.290 nan 0.000 0.529 715 L N 1.258 122.497 121.223 0.028 0.000 2.264 715 L HA 0.768 5.108 4.340 0.000 0.000 0.289 715 L C 0.141 177.085 176.870 0.123 0.000 1.044 715 L CA -0.697 54.156 54.840 0.021 0.000 0.807 715 L CB 1.161 43.250 42.059 0.049 0.000 1.192 715 L HN 0.163 nan 8.230 nan 0.000 0.425 716 K N 6.153 126.576 120.400 0.037 0.000 2.323 716 K HA 0.565 4.885 4.320 0.000 0.000 0.259 716 K C -1.529 175.095 176.600 0.040 0.000 0.947 716 K CA -0.568 55.753 56.287 0.057 0.000 0.819 716 K CB 1.086 33.584 32.500 -0.003 0.000 1.109 716 K HN 0.696 nan 8.250 nan 0.000 0.429 717 I N 3.266 123.893 120.570 0.094 0.000 2.410 717 I HA 0.244 4.414 4.170 0.000 0.000 0.286 717 I C -0.380 175.729 176.117 -0.013 0.000 1.009 717 I CA -0.641 60.689 61.300 0.049 0.000 1.111 717 I CB 1.921 39.994 38.000 0.121 0.000 1.262 717 I HN 0.626 nan 8.210 nan 0.000 0.443 718 E N 5.280 125.482 120.200 0.003 0.000 2.214 718 E HA 0.546 4.896 4.350 0.000 0.000 0.274 718 E C -1.505 175.199 176.600 0.173 0.000 0.977 718 E CA -0.614 55.791 56.400 0.009 0.000 0.827 718 E CB 1.335 31.036 29.700 0.001 0.000 1.130 718 E HN 0.239 nan 8.360 nan 0.000 0.394 719 F N 1.509 121.376 119.950 -0.139 0.000 2.495 719 F HA 0.358 4.885 4.527 0.000 0.000 0.327 719 F C 0.314 175.894 175.800 -0.366 0.000 1.103 719 F CA -1.045 56.763 58.000 -0.321 0.000 0.949 719 F CB 1.774 40.517 39.000 -0.429 0.000 1.142 719 F HN 0.352 nan 8.300 nan 0.000 0.457 720 T N -0.161 114.225 114.554 -0.279 0.000 2.887 720 T HA 0.836 5.186 4.350 0.000 0.000 0.288 720 T C -1.049 173.434 174.700 -0.361 0.000 1.021 720 T CA -0.652 61.345 62.100 -0.170 0.000 1.000 720 T CB 1.758 70.597 68.868 -0.050 0.000 1.034 720 T HN 0.152 nan 8.240 nan 0.000 0.467 721 F N 0.250 120.238 119.950 0.063 0.000 2.565 721 F HA 0.663 5.190 4.527 -0.000 0.000 0.313 721 F C 0.102 175.915 175.800 0.021 0.000 1.091 721 F CA -0.929 57.098 58.000 0.046 0.000 0.915 721 F CB 2.273 41.319 39.000 0.076 0.000 1.208 721 F HN 0.429 nan 8.300 nan 0.000 0.453 722 E N 1.578 121.894 120.200 0.195 0.000 2.246 722 E HA 0.359 4.709 4.350 0.000 0.000 0.266 722 E C -0.942 175.713 176.600 0.093 0.000 0.880 722 E CA -1.085 55.381 56.400 0.110 0.000 0.762 722 E CB 2.481 32.214 29.700 0.055 0.000 1.180 722 E HN 0.411 nan 8.360 nan 0.000 0.416 723 R N 0.869 121.408 120.500 0.066 0.000 2.594 723 R HA 0.223 4.563 4.340 0.000 0.000 0.272 723 R C 0.125 176.446 176.300 0.034 0.000 1.074 723 R CA 0.123 56.250 56.100 0.044 0.000 1.105 723 R CB 0.665 30.978 30.300 0.022 0.000 1.008 723 R HN 0.385 nan 8.270 nan 0.000 0.472 724 S N 1.424 117.142 115.700 0.030 0.000 2.617 724 S HA 0.220 4.690 4.470 0.000 0.000 0.269 724 S C 0.600 175.210 174.600 0.017 0.000 1.292 724 S CA -0.621 57.593 58.200 0.023 0.000 1.010 724 S CB 0.550 63.764 63.200 0.023 0.000 0.944 724 S HN 0.696 nan 8.310 nan 0.000 0.536 725 N N 1.251 119.959 118.700 0.013 0.000 2.402 725 N HA -0.005 4.735 4.740 0.000 0.000 0.174 725 N C 1.361 176.877 175.510 0.009 0.000 1.027 725 N CA 0.736 53.792 53.050 0.010 0.000 0.891 725 N CB -0.278 38.213 38.487 0.008 0.000 1.016 725 N HN 0.506 nan 8.380 nan 0.000 0.439 726 T N 1.083 115.643 114.554 0.010 0.000 2.612 726 T HA -0.051 4.299 4.350 0.000 0.000 0.251 726 T C 0.832 175.540 174.700 0.012 0.000 1.090 726 T CA 0.768 62.873 62.100 0.010 0.000 1.198 726 T CB -0.267 68.607 68.868 0.010 0.000 0.878 726 T HN 0.072 nan 8.240 nan 0.000 0.401 727 N N 2.137 120.847 118.700 0.015 0.000 2.485 727 N HA 0.233 4.973 4.740 0.000 0.000 0.243 727 N C -2.425 173.099 175.510 0.023 0.000 0.987 727 N CA -2.226 50.836 53.050 0.019 0.000 0.940 727 N CB 1.747 40.246 38.487 0.021 0.000 1.122 727 N HN 0.049 nan 8.380 nan 0.000 0.509 728 P HA 0.102 nan 4.420 nan 0.000 0.247 728 P C 0.239 177.558 177.300 0.033 0.000 1.225 728 P CA 0.481 63.595 63.100 0.024 0.000 0.768 728 P CB 0.359 32.070 31.700 0.018 0.000 1.020 729 S N -1.316 114.407 115.700 0.038 0.000 2.535 729 S HA 0.107 4.577 4.470 0.000 0.000 0.214 729 S C 0.772 175.407 174.600 0.058 0.000 0.980 729 S CA -0.118 58.113 58.200 0.053 0.000 0.907 729 S CB 0.132 63.362 63.200 0.050 0.000 0.790 729 S HN -0.033 nan 8.310 nan 0.000 0.510 730 V N 2.919 122.860 119.914 0.046 0.000 2.432 730 V HA 0.343 4.463 4.120 0.000 0.000 0.275 730 V C 0.068 176.190 176.094 0.046 0.000 1.043 730 V CA -0.093 62.233 62.300 0.043 0.000 0.925 730 V CB 1.345 33.187 31.823 0.032 0.000 0.985 730 V HN 0.147 nan 8.190 nan 0.000 0.466 731 T N 4.630 119.215 114.554 0.051 0.000 2.779 731 T HA 0.474 4.824 4.350 0.000 0.000 0.280 731 T C -0.313 174.425 174.700 0.063 0.000 0.987 731 T CA -0.347 61.797 62.100 0.074 0.000 0.966 731 T CB 1.535 70.463 68.868 0.100 0.000 0.933 731 T HN 0.341 nan 8.240 nan 0.000 0.442 732 V N 5.349 125.299 119.914 0.061 0.000 2.364 732 V HA 0.409 4.529 4.120 0.000 0.000 0.272 732 V C 0.056 176.135 176.094 -0.025 0.000 1.036 732 V CA -0.642 61.663 62.300 0.009 0.000 0.880 732 V CB 0.535 32.356 31.823 -0.002 0.000 0.991 732 V HN 0.786 nan 8.190 nan 0.000 0.460 733 I N 4.263 124.759 120.570 -0.124 0.000 2.312 733 I HA 0.291 4.461 4.170 0.000 0.000 0.290 733 I C 0.357 176.261 176.117 -0.354 0.000 1.008 733 I CA -0.012 61.085 61.300 -0.340 0.000 1.226 733 I CB 1.530 39.256 38.000 -0.455 0.000 1.371 733 I HN 0.501 nan 8.210 nan 0.000 0.468 734 T N 7.537 121.895 114.554 -0.327 0.000 2.743 734 T HA 0.422 4.772 4.350 0.000 0.000 0.293 734 T C 0.090 174.611 174.700 -0.298 0.000 0.945 734 T CA -0.344 61.601 62.100 -0.258 0.000 1.030 734 T CB 0.585 69.357 68.868 -0.160 0.000 0.912 734 T HN 0.457 nan 8.240 nan 0.000 0.483 735 I N 1.434 121.807 120.570 -0.329 0.000 2.440 735 I HA 0.494 4.664 4.170 0.000 0.000 0.294 735 I C -0.436 175.579 176.117 -0.169 0.000 0.995 735 I CA -0.651 60.499 61.300 -0.249 0.000 1.306 735 I CB 0.975 38.680 38.000 -0.491 0.000 1.407 735 I HN 0.337 nan 8.210 nan 0.000 0.501 736 Q N 6.276 126.022 119.800 -0.090 0.000 2.363 736 Q HA 0.510 4.850 4.340 0.000 0.000 0.265 736 Q C -0.797 175.133 176.000 -0.116 0.000 1.032 736 Q CA -0.624 55.116 55.803 -0.105 0.000 0.746 736 Q CB 1.980 30.674 28.738 -0.074 0.000 1.237 736 Q HN 0.875 nan 8.270 nan 0.000 0.475 737 A N 2.334 125.040 122.820 -0.190 0.000 2.289 737 A HA 0.635 4.955 4.320 0.000 0.000 0.298 737 A C 0.120 177.547 177.584 -0.262 0.000 1.208 737 A CA -0.280 51.601 52.037 -0.260 0.000 0.845 737 A CB 0.468 19.173 19.000 -0.492 0.000 1.125 737 A HN 0.694 nan 8.150 nan 0.000 0.517 738 S N 1.703 117.284 115.700 -0.199 0.000 2.634 738 S HA 0.736 5.206 4.470 0.000 0.000 0.296 738 S C -0.820 173.673 174.600 -0.178 0.000 1.104 738 S CA -0.921 57.179 58.200 -0.167 0.000 0.920 738 S CB 1.667 64.808 63.200 -0.099 0.000 1.111 738 S HN 0.779 nan 8.310 nan 0.000 0.493 739 N N -0.110 118.492 118.700 -0.164 0.000 2.504 739 N HA 0.332 5.072 4.740 0.000 0.000 0.280 739 N C 0.021 175.452 175.510 -0.132 0.000 1.052 739 N CA -0.385 52.558 53.050 -0.177 0.000 0.887 739 N CB 1.863 40.209 38.487 -0.235 0.000 1.323 739 N HN 0.637 nan 8.380 nan 0.000 0.509 740 S N 0.629 116.265 115.700 -0.106 0.000 2.575 740 S HA 0.059 4.529 4.470 0.000 0.000 0.215 740 S C 0.927 175.434 174.600 -0.155 0.000 0.966 740 S CA 0.050 58.195 58.200 -0.091 0.000 0.911 740 S CB -0.767 62.408 63.200 -0.042 0.000 0.780 740 S HN 0.695 nan 8.310 nan 0.000 0.514 741 T N -0.041 114.412 114.554 -0.168 0.000 2.732 741 T HA 0.330 4.680 4.350 0.000 0.000 0.287 741 T C 0.732 175.127 174.700 -0.508 0.000 0.993 741 T CA -0.548 61.446 62.100 -0.177 0.000 0.966 741 T CB 0.564 69.470 68.868 0.063 0.000 1.047 741 T HN 0.176 nan 8.240 nan 0.000 0.527 742 E N -0.580 119.342 120.200 -0.463 0.000 2.371 742 E HA 0.216 4.566 4.350 0.000 0.000 0.194 742 E C 0.119 176.506 176.600 -0.355 0.000 1.012 742 E CA 0.218 56.196 56.400 -0.703 0.000 0.860 742 E CB 0.092 29.671 29.700 -0.202 0.000 0.811 742 E HN 0.434 nan 8.360 nan 0.000 0.502 743 L N 1.291 122.437 121.223 -0.127 0.000 2.362 743 L HA 0.259 4.599 4.340 0.000 0.000 0.271 743 L C -0.479 176.480 176.870 0.150 0.000 1.002 743 L CA -1.025 53.829 54.840 0.023 0.000 0.818 743 L CB 1.966 43.996 42.059 -0.048 0.000 1.298 743 L HN -0.161 nan 8.230 nan 0.000 0.420 744 D N 2.715 123.186 120.400 0.118 0.000 2.443 744 D HA 0.221 4.861 4.640 0.000 0.000 0.239 744 D C -0.193 176.210 176.300 0.170 0.000 1.136 744 D CA 0.483 54.540 54.000 0.096 0.000 0.879 744 D CB 1.027 41.872 40.800 0.074 0.000 1.195 744 D HN 0.253 nan 8.370 nan 0.000 0.443 745 M N 1.355 120.964 119.600 0.014 0.000 2.157 745 M HA 0.249 4.729 4.480 0.000 0.000 0.354 745 M C 0.336 176.694 176.300 0.095 0.000 1.170 745 M CA -0.325 54.993 55.300 0.030 0.000 1.060 745 M CB 1.454 33.890 32.600 -0.274 0.000 1.615 745 M HN 0.305 nan 8.290 nan 0.000 0.460 746 T N -2.175 112.495 114.554 0.194 0.000 2.916 746 T HA 0.446 4.796 4.350 0.000 0.000 0.292 746 T C -0.358 174.463 174.700 0.203 0.000 1.064 746 T CA -0.966 61.231 62.100 0.163 0.000 1.011 746 T CB 1.331 70.273 68.868 0.123 0.000 1.152 746 T HN 0.715 nan 8.240 nan 0.000 0.510 747 D N -0.189 120.305 120.400 0.157 0.000 2.692 747 D HA -0.178 4.462 4.640 0.000 0.000 0.233 747 D C -0.593 175.817 176.300 0.183 0.000 1.172 747 D CA 0.715 54.798 54.000 0.139 0.000 0.636 747 D CB -1.546 39.309 40.800 0.093 0.000 1.028 747 D HN 0.614 nan 8.370 nan 0.000 0.419 748 F N 0.387 120.383 119.950 0.076 0.000 2.456 748 F HA 0.349 4.876 4.527 -0.000 0.000 0.358 748 F C 0.033 175.880 175.800 0.078 0.000 1.095 748 F CA -0.363 57.689 58.000 0.087 0.000 1.216 748 F CB 0.750 39.753 39.000 0.005 0.000 1.125 748 F HN -0.159 nan 8.300 nan 0.000 0.549 749 V N 7.938 127.524 119.914 -0.545 0.000 2.577 749 V HA 0.321 4.442 4.120 0.000 0.000 0.303 749 V C -1.084 174.680 176.094 -0.550 0.000 1.042 749 V CA -0.912 61.165 62.300 -0.373 0.000 0.872 749 V CB 1.548 33.268 31.823 -0.171 0.000 0.998 749 V HN 0.681 nan 8.190 nan 0.000 0.423 750 F N 4.174 123.902 119.950 -0.371 0.000 2.426 750 F HA 0.655 5.182 4.527 -0.000 0.000 0.348 750 F C 0.028 175.770 175.800 -0.098 0.000 1.124 750 F CA 0.002 57.878 58.000 -0.207 0.000 1.008 750 F CB 1.393 40.406 39.000 0.022 0.000 1.139 750 F HN 0.512 nan 8.300 nan 0.000 0.452 751 Q N 4.504 123.984 119.800 -0.533 0.000 2.377 751 Q HA 0.843 5.183 4.340 0.000 0.000 0.271 751 Q C -1.404 174.221 176.000 -0.625 0.000 1.077 751 Q CA -1.401 54.168 55.803 -0.390 0.000 0.820 751 Q CB 2.376 30.967 28.738 -0.244 0.000 1.347 751 Q HN 0.778 nan 8.270 nan 0.000 0.444 752 A N 1.639 124.283 122.820 -0.294 0.000 2.486 752 A HA 0.689 5.009 4.320 0.000 0.000 0.300 752 A C -1.710 175.845 177.584 -0.049 0.000 1.048 752 A CA -0.487 51.444 52.037 -0.176 0.000 0.696 752 A CB 1.856 20.863 19.000 0.012 0.000 1.278 752 A HN 0.654 nan 8.150 nan 0.000 0.405 753 D N -0.144 120.249 120.400 -0.011 0.000 2.645 753 D HA 0.637 5.277 4.640 0.000 0.000 0.228 753 D C -0.867 175.469 176.300 0.061 0.000 1.148 753 D CA 0.075 54.087 54.000 0.021 0.000 0.860 753 D CB 2.342 43.145 40.800 0.004 0.000 1.548 753 D HN 0.931 nan 8.370 nan 0.000 0.460 754 V N -0.393 119.570 119.914 0.082 0.000 3.040 754 V HA 0.821 4.941 4.120 0.000 0.000 0.312 754 V C -2.546 173.649 176.094 0.170 0.000 1.115 754 V CA -1.882 60.498 62.300 0.134 0.000 0.998 754 V CB 1.179 33.087 31.823 0.142 0.000 1.042 754 V HN 0.446 nan 8.190 nan 0.000 0.433 755 P HA 0.360 nan 4.420 nan 0.000 0.274 755 P C 0.245 177.599 177.300 0.091 0.000 1.260 755 P CA -0.393 62.788 63.100 0.134 0.000 0.793 755 P CB 0.520 32.287 31.700 0.111 0.000 1.048 756 K N -0.471 119.926 120.400 -0.004 0.000 2.280 756 K HA -0.120 4.200 4.320 0.000 0.000 0.202 756 K C 1.823 178.348 176.600 -0.126 0.000 1.047 756 K CA 1.713 57.976 56.287 -0.041 0.000 0.942 756 K CB -0.738 31.736 32.500 -0.043 0.000 0.739 756 K HN 0.647 nan 8.250 nan 0.000 0.457 757 T N -1.063 113.321 114.554 -0.283 0.000 2.977 757 T HA -0.095 4.255 4.350 0.000 0.000 0.271 757 T C 0.354 174.636 174.700 -0.696 0.000 1.105 757 T CA 0.691 62.457 62.100 -0.557 0.000 1.116 757 T CB -0.229 68.145 68.868 -0.824 0.000 0.878 757 T HN -0.015 nan 8.240 nan 0.000 0.509 758 F N 0.111 120.041 119.950 -0.033 0.000 2.611 758 F HA 0.652 5.179 4.527 -0.000 0.000 0.324 758 F C 0.215 176.005 175.800 -0.017 0.000 1.061 758 F CA -1.470 56.512 58.000 -0.030 0.000 0.954 758 F CB 2.021 40.995 39.000 -0.043 0.000 1.301 758 F HN -0.115 nan 8.300 nan 0.000 0.482 759 Q N 1.064 120.977 119.800 0.190 0.000 2.458 759 Q HA 0.764 5.104 4.340 0.000 0.000 0.282 759 Q C -1.924 174.132 176.000 0.092 0.000 1.106 759 Q CA -1.259 54.607 55.803 0.105 0.000 0.814 759 Q CB 3.369 32.145 28.738 0.063 0.000 1.425 759 Q HN 0.481 nan 8.270 nan 0.000 0.437 760 L N 1.003 122.263 121.223 0.061 0.000 2.493 760 L HA 0.360 4.700 4.340 0.000 0.000 0.265 760 L C -1.790 175.100 176.870 0.033 0.000 0.954 760 L CA -0.047 54.820 54.840 0.044 0.000 0.844 760 L CB 2.270 44.357 42.059 0.047 0.000 1.302 760 L HN 0.649 nan 8.230 nan 0.000 0.405 761 Q N 3.842 123.658 119.800 0.026 0.000 2.330 761 Q HA 0.587 4.927 4.340 0.000 0.000 0.269 761 Q C -1.976 174.037 176.000 0.023 0.000 1.022 761 Q CA -0.827 54.989 55.803 0.022 0.000 0.796 761 Q CB 2.201 30.949 28.738 0.016 0.000 1.271 761 Q HN 0.721 nan 8.270 nan 0.000 0.450 762 L N 5.384 126.625 121.223 0.029 0.000 2.319 762 L HA 0.469 4.809 4.340 0.000 0.000 0.281 762 L C -1.302 175.586 176.870 0.030 0.000 1.005 762 L CA -0.261 54.604 54.840 0.041 0.000 0.828 762 L CB 1.155 43.255 42.059 0.068 0.000 1.227 762 L HN 0.670 nan 8.230 nan 0.000 0.415 763 L N 2.491 123.724 121.223 0.017 0.000 2.454 763 L HA 0.529 4.869 4.340 0.000 0.000 0.256 763 L C 0.622 177.503 176.870 0.017 0.000 1.136 763 L CA -0.779 54.067 54.840 0.009 0.000 0.804 763 L CB 1.219 43.274 42.059 -0.006 0.000 1.181 763 L HN 0.698 nan 8.230 nan 0.000 0.469 764 S N 0.445 116.153 115.700 0.014 0.000 2.580 764 S HA 0.390 4.860 4.470 0.000 0.000 0.274 764 S C -2.366 172.245 174.600 0.018 0.000 1.329 764 S CA -1.240 56.973 58.200 0.022 0.000 1.036 764 S CB 0.530 63.742 63.200 0.019 0.000 0.919 764 S HN 0.391 nan 8.310 nan 0.000 0.515 765 P HA 0.194 nan 4.420 nan 0.000 0.274 765 P C 0.806 178.114 177.300 0.013 0.000 1.231 765 P CA -0.522 62.598 63.100 0.032 0.000 0.790 765 P CB 0.798 32.552 31.700 0.089 0.000 0.951 766 S N 0.879 116.573 115.700 -0.009 0.000 2.382 766 S HA -0.039 4.431 4.470 0.000 0.000 0.228 766 S C 0.969 175.567 174.600 -0.004 0.000 1.027 766 S CA 1.031 59.222 58.200 -0.015 0.000 0.991 766 S CB -0.729 62.452 63.200 -0.033 0.000 0.823 766 S HN 0.814 nan 8.310 nan 0.000 0.469 767 S N -1.298 114.404 115.700 0.004 0.000 2.661 767 S HA 0.580 5.050 4.470 0.000 0.000 0.268 767 S C -0.057 174.573 174.600 0.049 0.000 1.162 767 S CA -0.368 57.842 58.200 0.016 0.000 0.817 767 S CB 1.009 64.207 63.200 -0.004 0.000 1.141 767 S HN -0.020 nan 8.310 nan 0.000 0.477 768 S N -0.307 115.430 115.700 0.061 0.000 2.540 768 S HA 0.415 4.885 4.470 0.000 0.000 0.218 768 S C -0.292 174.366 174.600 0.096 0.000 0.977 768 S CA -0.096 58.173 58.200 0.115 0.000 0.918 768 S CB -0.015 63.247 63.200 0.103 0.000 0.806 768 S HN 0.554 nan 8.310 nan 0.000 0.496 769 V N 2.115 122.036 119.914 0.012 0.000 2.540 769 V HA 0.439 4.559 4.120 0.000 0.000 0.302 769 V C -0.506 175.511 176.094 -0.129 0.000 1.035 769 V CA -0.702 61.583 62.300 -0.024 0.000 0.873 769 V CB 1.951 33.774 31.823 -0.001 0.000 0.992 769 V HN -0.005 nan 8.190 nan 0.000 0.428 770 V N 6.807 126.599 119.914 -0.203 0.000 2.294 770 V HA 0.341 4.462 4.120 0.000 0.000 0.272 770 V C -2.398 173.597 176.094 -0.165 0.000 1.027 770 V CA -1.946 60.182 62.300 -0.286 0.000 0.823 770 V CB 1.095 32.621 31.823 -0.494 0.000 1.030 770 V HN 0.717 nan 8.190 nan 0.000 0.457 771 P HA 0.308 nan 4.420 nan 0.000 0.275 771 P C 0.028 177.308 177.300 -0.034 0.000 1.228 771 P CA -0.043 63.035 63.100 -0.037 0.000 0.786 771 P CB 0.764 32.459 31.700 -0.009 0.000 0.927 772 A N 2.994 125.813 122.820 -0.001 0.000 2.492 772 A HA 0.245 4.565 4.320 0.000 0.000 0.236 772 A C 0.093 177.713 177.584 0.060 0.000 1.078 772 A CA -0.004 51.972 52.037 -0.101 0.000 0.773 772 A CB -1.226 17.691 19.000 -0.138 0.000 1.023 772 A HN 0.625 nan 8.150 nan 0.000 0.504 773 F N -1.036 118.914 119.950 -0.001 0.000 3.093 773 F HA -0.271 4.256 4.527 -0.000 0.000 0.287 773 F C 0.655 176.444 175.800 -0.018 0.000 0.882 773 F CA 1.083 59.079 58.000 -0.006 0.000 1.063 773 F CB -2.547 36.452 39.000 -0.001 0.000 1.097 773 F HN 0.825 nan 8.300 nan 0.000 0.604 774 N N -1.944 116.805 118.700 0.081 0.000 2.727 774 N HA -0.249 4.491 4.740 0.000 0.000 0.249 774 N C 0.952 176.490 175.510 0.047 0.000 1.048 774 N CA 0.832 53.904 53.050 0.036 0.000 0.714 774 N CB -0.763 37.744 38.487 0.032 0.000 0.959 774 N HN 0.731 nan 8.380 nan 0.000 0.544 775 T N -4.298 110.293 114.554 0.062 0.000 3.014 775 T HA 0.288 4.638 4.350 0.000 0.000 0.263 775 T C 1.092 175.798 174.700 0.010 0.000 1.078 775 T CA 0.736 62.864 62.100 0.048 0.000 1.135 775 T CB 0.584 69.496 68.868 0.072 0.000 0.895 775 T HN 0.471 nan 8.240 nan 0.000 0.480 776 G N 0.325 109.119 108.800 -0.010 0.000 2.663 776 G HA2 0.565 4.525 3.960 0.000 0.000 0.299 776 G HA3 0.565 4.525 3.960 0.000 0.000 0.299 776 G C -1.237 173.622 174.900 -0.067 0.000 1.372 776 G CA -0.261 44.818 45.100 -0.034 0.000 0.781 776 G HN 0.522 nan 8.290 nan 0.000 0.491 777 T N -2.281 112.222 114.554 -0.084 0.000 2.896 777 T HA 0.735 5.085 4.350 0.000 0.000 0.297 777 T C -0.864 173.751 174.700 -0.141 0.000 1.108 777 T CA -0.676 61.350 62.100 -0.123 0.000 1.004 777 T CB 1.739 70.544 68.868 -0.104 0.000 1.159 777 T HN 0.489 nan 8.240 nan 0.000 0.499 778 I N 1.800 122.248 120.570 -0.203 0.000 2.377 778 I HA 0.418 4.588 4.170 0.000 0.000 0.293 778 I C 0.120 176.140 176.117 -0.160 0.000 0.987 778 I CA -0.608 60.579 61.300 -0.188 0.000 1.185 778 I CB 2.006 39.837 38.000 -0.281 0.000 1.341 778 I HN 0.713 nan 8.210 nan 0.000 0.455 779 T N 5.879 120.365 114.554 -0.114 0.000 2.855 779 T HA 0.486 4.836 4.350 0.000 0.000 0.281 779 T C -0.783 173.851 174.700 -0.110 0.000 1.007 779 T CA -0.574 61.458 62.100 -0.114 0.000 1.009 779 T CB 1.634 70.450 68.868 -0.086 0.000 0.983 779 T HN 0.561 nan 8.240 nan 0.000 0.455 780 Q N 1.882 121.591 119.800 -0.152 0.000 2.327 780 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 780 Q C -1.995 173.901 176.000 -0.173 0.000 0.993 780 Q CA -0.577 55.144 55.803 -0.137 0.000 0.885 780 Q CB 1.699 30.358 28.738 -0.132 0.000 1.379 780 Q HN 0.468 nan 8.270 nan 0.000 0.408 781 V N 5.174 125.021 119.914 -0.112 0.000 2.439 781 V HA 0.511 4.631 4.120 0.000 0.000 0.282 781 V C -0.134 175.905 176.094 -0.091 0.000 1.039 781 V CA -0.309 61.922 62.300 -0.114 0.000 0.913 781 V CB 1.253 33.032 31.823 -0.073 0.000 0.983 781 V HN 0.634 nan 8.190 nan 0.000 0.460 782 I N 4.833 125.331 120.570 -0.121 0.000 2.474 782 I HA 0.528 4.698 4.170 0.000 0.000 0.294 782 I C -0.190 175.891 176.117 -0.059 0.000 1.005 782 I CA -0.677 60.583 61.300 -0.068 0.000 1.113 782 I CB 1.819 39.770 38.000 -0.082 0.000 1.289 782 I HN 0.464 nan 8.210 nan 0.000 0.436 783 K N 4.854 125.240 120.400 -0.022 0.000 2.292 783 K HA 0.726 5.046 4.320 0.000 0.000 0.257 783 K C -1.357 175.244 176.600 0.002 0.000 0.940 783 K CA -0.748 55.533 56.287 -0.010 0.000 0.811 783 K CB 2.870 35.370 32.500 -0.000 0.000 1.120 783 K HN 0.260 nan 8.250 nan 0.000 0.428 784 V N 3.849 123.765 119.914 0.003 0.000 2.540 784 V HA 0.345 4.465 4.120 0.000 0.000 0.302 784 V C -1.056 175.060 176.094 0.036 0.000 1.035 784 V CA -0.963 61.338 62.300 0.002 0.000 0.873 784 V CB 1.660 33.444 31.823 -0.064 0.000 0.992 784 V HN 0.540 nan 8.190 nan 0.000 0.428 785 L N 4.854 126.120 121.223 0.071 0.000 2.296 785 L HA 0.675 5.015 4.340 0.000 0.000 0.286 785 L C -0.251 176.724 176.870 0.175 0.000 1.023 785 L CA 0.279 55.175 54.840 0.093 0.000 0.812 785 L CB 1.395 43.497 42.059 0.072 0.000 1.223 785 L HN 0.651 nan 8.230 nan 0.000 0.421 786 N N 5.447 124.252 118.700 0.175 0.000 2.716 786 N HA 0.357 5.097 4.740 0.000 0.000 0.245 786 N C -2.320 173.276 175.510 0.143 0.000 1.495 786 N CA -1.355 51.852 53.050 0.262 0.000 0.759 786 N CB 1.198 39.863 38.487 0.295 0.000 1.261 786 N HN 0.280 nan 8.380 nan 0.000 0.515 787 P HA -0.103 nan 4.420 nan 0.000 0.215 787 P C 0.762 178.087 177.300 0.041 0.000 1.153 787 P CA 1.291 64.417 63.100 0.043 0.000 0.853 787 P CB 0.444 32.151 31.700 0.012 0.000 0.788 788 Q N -0.711 119.101 119.800 0.021 0.000 2.365 788 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 788 Q C 0.147 176.194 176.000 0.077 0.000 0.929 788 Q CA 0.034 55.847 55.803 0.018 0.000 0.948 788 Q CB -0.307 28.405 28.738 -0.043 0.000 1.043 788 Q HN 0.313 nan 8.270 nan 0.000 0.505 789 K N 1.606 122.088 120.400 0.138 0.000 3.148 789 K HA -0.206 4.114 4.320 0.000 0.000 0.267 789 K C -0.330 176.462 176.600 0.319 0.000 0.996 789 K CA 0.498 56.930 56.287 0.242 0.000 0.737 789 K CB -1.174 31.443 32.500 0.196 0.000 1.308 789 K HN 0.470 nan 8.250 nan 0.000 0.470 790 Q N 0.026 119.933 119.800 0.178 0.000 2.204 790 Q HA 0.289 4.629 4.340 0.000 0.000 0.254 790 Q C -0.046 175.621 176.000 -0.556 0.000 0.981 790 Q CA -1.198 54.552 55.803 -0.087 0.000 0.897 790 Q CB 0.807 29.480 28.738 -0.109 0.000 1.273 790 Q HN 0.122 nan 8.270 nan 0.000 0.464 791 Q N 1.345 120.478 119.800 -1.112 0.000 2.320 791 Q HA 0.021 4.361 4.340 0.000 0.000 0.311 791 Q C -1.223 174.267 176.000 -0.849 0.000 1.083 791 Q CA 0.120 54.930 55.803 -1.655 0.000 1.001 791 Q CB 0.056 28.286 28.738 -0.847 0.000 1.074 791 Q HN 0.564 nan 8.270 nan 0.000 0.379 792 L N 4.893 125.489 121.223 -1.044 0.000 2.439 792 L HA 0.369 4.709 4.340 0.000 0.000 0.269 792 L C -0.431 176.162 176.870 -0.461 0.000 1.179 792 L CA 0.706 55.033 54.840 -0.855 0.000 0.828 792 L CB 0.538 42.003 42.059 -0.990 0.000 1.106 792 L HN 0.830 nan 8.230 nan 0.000 0.467 793 R N 5.639 125.891 120.500 -0.415 0.000 2.771 793 R HA 0.793 5.133 4.340 0.000 0.000 0.274 793 R C -1.318 175.039 176.300 0.095 0.000 0.987 793 R CA -0.864 55.267 56.100 0.051 0.000 0.908 793 R CB 2.132 32.508 30.300 0.127 0.000 1.213 793 R HN 0.745 nan 8.270 nan 0.000 0.468 794 M N 1.201 120.987 119.600 0.310 0.000 2.484 794 M HA 0.381 4.861 4.480 0.000 0.000 0.292 794 M C -2.008 174.425 176.300 0.222 0.000 1.123 794 M CA -0.532 54.934 55.300 0.277 0.000 0.910 794 M CB 2.389 35.266 32.600 0.461 0.000 1.782 794 M HN 0.614 nan 8.290 nan 0.000 0.512 795 R N 3.530 124.108 120.500 0.129 0.000 2.711 795 R HA 0.863 5.203 4.340 0.000 0.000 0.284 795 R C -0.978 175.321 176.300 -0.001 0.000 0.968 795 R CA -0.621 55.518 56.100 0.066 0.000 0.924 795 R CB 2.089 32.411 30.300 0.037 0.000 1.162 795 R HN 0.716 nan 8.270 nan 0.000 0.465 796 I N -2.058 118.482 120.570 -0.050 0.000 2.730 796 I HA 0.596 4.766 4.170 0.000 0.000 0.298 796 I C -1.194 174.790 176.117 -0.222 0.000 1.089 796 I CA -0.920 60.244 61.300 -0.227 0.000 1.041 796 I CB 2.369 40.231 38.000 -0.230 0.000 1.235 796 I HN 0.370 nan 8.210 nan 0.000 0.423 797 K N 5.823 126.021 120.400 -0.338 0.000 2.426 797 K HA 0.666 4.986 4.320 0.000 0.000 0.254 797 K C -1.882 174.529 176.600 -0.316 0.000 0.936 797 K CA -0.679 55.458 56.287 -0.251 0.000 0.801 797 K CB 2.023 34.411 32.500 -0.187 0.000 1.139 797 K HN 0.754 nan 8.250 nan 0.000 0.424 798 L N 3.621 124.702 121.223 -0.238 0.000 2.325 798 L HA 0.487 4.827 4.340 0.000 0.000 0.281 798 L C -0.349 176.444 176.870 -0.129 0.000 1.004 798 L CA -0.858 53.846 54.840 -0.227 0.000 0.823 798 L CB 1.835 43.795 42.059 -0.166 0.000 1.236 798 L HN 0.730 nan 8.230 nan 0.000 0.415 799 T N -0.369 114.081 114.554 -0.173 0.000 2.886 799 T HA 0.796 5.146 4.350 0.000 0.000 0.292 799 T C -0.864 173.846 174.700 0.016 0.000 1.012 799 T CA -0.738 61.292 62.100 -0.118 0.000 0.982 799 T CB 1.772 70.565 68.868 -0.126 0.000 1.018 799 T HN 0.585 nan 8.240 nan 0.000 0.451 800 Y N -0.434 119.833 120.300 -0.055 0.000 2.702 800 Y HA 0.643 5.193 4.550 -0.000 0.000 0.336 800 Y C -1.544 174.396 175.900 0.067 0.000 1.203 800 Y CA -1.499 56.625 58.100 0.041 0.000 1.072 800 Y CB 0.589 39.147 38.460 0.164 0.000 1.327 800 Y HN 0.653 nan 8.280 nan 0.000 0.456 801 N N 0.581 119.428 118.700 0.245 0.000 2.443 801 N HA 0.490 5.230 4.740 0.000 0.000 0.295 801 N C -1.777 173.938 175.510 0.340 0.000 1.076 801 N CA -0.816 52.341 53.050 0.179 0.000 0.919 801 N CB 1.153 39.712 38.487 0.121 0.000 1.176 801 N HN 0.722 nan 8.380 nan 0.000 0.487 802 H N 1.100 120.243 119.070 0.121 0.000 3.087 802 H HA 0.116 4.672 4.556 -0.000 0.000 0.348 802 H C -0.895 174.472 175.328 0.065 0.000 1.092 802 H CA -0.736 55.394 56.048 0.136 0.000 1.285 802 H CB 0.650 30.550 29.762 0.229 0.000 1.875 802 H HN 0.602 nan 8.280 nan 0.000 0.512 803 K N 2.946 123.261 120.400 -0.140 0.000 3.156 803 K HA -0.237 4.083 4.320 0.000 0.000 0.266 803 K C 0.889 177.463 176.600 -0.043 0.000 0.966 803 K CA 0.843 57.045 56.287 -0.141 0.000 0.719 803 K CB -1.688 30.681 32.500 -0.220 0.000 1.333 803 K HN 1.071 nan 8.250 nan 0.000 0.468 804 G N -0.839 107.963 108.800 0.002 0.000 2.196 804 G HA2 -0.376 3.584 3.960 0.000 0.000 0.268 804 G HA3 -0.376 3.584 3.960 0.000 0.000 0.268 804 G C 0.064 174.970 174.900 0.009 0.000 0.975 804 G CA 0.654 45.760 45.100 0.010 0.000 0.648 804 G HN 0.482 nan 8.290 nan 0.000 0.538 805 S N -0.034 115.674 115.700 0.013 0.000 2.501 805 S HA 0.754 5.224 4.470 0.000 0.000 0.301 805 S C 0.398 174.992 174.600 -0.009 0.000 1.096 805 S CA 0.219 58.419 58.200 -0.000 0.000 1.063 805 S CB 1.568 64.764 63.200 -0.007 0.000 1.042 805 S HN 1.454 nan 8.310 nan 0.000 0.494 806 A N 4.859 127.658 122.820 -0.035 0.000 2.396 806 A HA 0.528 4.848 4.320 0.000 0.000 0.279 806 A C -0.044 177.453 177.584 -0.146 0.000 1.165 806 A CA -0.215 51.777 52.037 -0.074 0.000 0.824 806 A CB -0.144 18.823 19.000 -0.055 0.000 1.100 806 A HN 0.677 nan 8.150 nan 0.000 0.516 807 M N 1.675 121.096 119.600 -0.299 0.000 2.423 807 M HA 0.488 4.968 4.480 0.000 0.000 0.335 807 M C -0.093 175.983 176.300 -0.375 0.000 1.177 807 M CA -0.187 54.848 55.300 -0.441 0.000 1.038 807 M CB 1.219 33.216 32.600 -1.004 0.000 1.641 807 M HN 0.859 nan 8.290 nan 0.000 0.455 808 Q N 1.159 120.823 119.800 -0.227 0.000 2.309 808 Q HA 0.541 4.881 4.340 0.000 0.000 0.273 808 Q C -2.101 173.870 176.000 -0.048 0.000 1.040 808 Q CA -0.469 55.255 55.803 -0.132 0.000 0.834 808 Q CB 2.569 31.251 28.738 -0.094 0.000 1.345 808 Q HN 0.651 nan 8.270 nan 0.000 0.414 809 D N 2.343 122.733 120.400 -0.018 0.000 2.736 809 D HA 0.521 5.161 4.640 0.000 0.000 0.223 809 D C -1.675 174.629 176.300 0.006 0.000 1.231 809 D CA -0.263 53.767 54.000 0.051 0.000 0.818 809 D CB 1.847 42.763 40.800 0.194 0.000 1.587 809 D HN 0.564 nan 8.370 nan 0.000 0.463 810 L N 1.186 122.433 121.223 0.039 0.000 2.386 810 L HA 0.926 5.266 4.340 0.000 0.000 0.271 810 L C -0.521 176.392 176.870 0.072 0.000 0.993 810 L CA -0.881 53.968 54.840 0.015 0.000 0.819 810 L CB 1.923 43.983 42.059 0.002 0.000 1.294 810 L HN 0.505 nan 8.230 nan 0.000 0.414 811 A N 2.190 125.050 122.820 0.067 0.000 2.549 811 A HA 0.618 4.938 4.320 0.000 0.000 0.297 811 A C -1.379 176.246 177.584 0.067 0.000 1.061 811 A CA -0.539 51.559 52.037 0.102 0.000 0.690 811 A CB 2.105 21.232 19.000 0.212 0.000 1.287 811 A HN 0.718 nan 8.150 nan 0.000 0.402 812 E N 1.008 121.243 120.200 0.058 0.000 2.175 812 E HA 0.541 4.891 4.350 0.000 0.000 0.278 812 E C -1.272 175.347 176.600 0.033 0.000 0.969 812 E CA -0.524 55.911 56.400 0.059 0.000 0.796 812 E CB 1.435 31.169 29.700 0.056 0.000 1.104 812 E HN 0.409 nan 8.360 nan 0.000 0.395 813 V N 5.207 125.137 119.914 0.026 0.000 2.368 813 V HA 0.154 4.274 4.120 0.000 0.000 0.266 813 V C 0.101 176.132 176.094 -0.105 0.000 1.045 813 V CA -0.138 62.076 62.300 -0.143 0.000 0.899 813 V CB 0.780 32.368 31.823 -0.393 0.000 1.006 813 V HN 0.744 nan 8.190 nan 0.000 0.470 814 N N 3.190 121.840 118.700 -0.084 0.000 2.282 814 N HA 0.097 4.837 4.740 0.000 0.000 0.240 814 N C 0.647 176.163 175.510 0.010 0.000 1.182 814 N CA -0.122 52.935 53.050 0.013 0.000 0.874 814 N CB 0.313 38.819 38.487 0.031 0.000 1.126 814 N HN 0.750 nan 8.380 nan 0.000 0.516 815 N N 0.392 119.041 118.700 -0.084 0.000 2.351 815 N HA 0.048 4.788 4.740 0.000 0.000 0.254 815 N C -0.833 174.691 175.510 0.024 0.000 1.241 815 N CA -0.479 52.555 53.050 -0.028 0.000 0.883 815 N CB -0.572 37.882 38.487 -0.055 0.000 1.202 815 N HN -0.030 nan 8.380 nan 0.000 0.512 816 F N 2.328 122.375 119.950 0.162 0.000 2.572 816 F HA 0.220 4.747 4.527 0.000 0.000 0.370 816 F C -1.286 174.578 175.800 0.106 0.000 1.103 816 F CA -1.204 56.904 58.000 0.178 0.000 1.286 816 F CB 0.444 39.587 39.000 0.238 0.000 1.105 816 F HN 0.025 nan 8.300 nan 0.000 0.583 817 P HA 0.103 nan 4.420 nan 0.000 0.277 817 P C -2.266 174.956 177.300 -0.130 0.000 1.240 817 P CA -1.684 61.413 63.100 -0.004 0.000 0.798 817 P CB 0.838 32.469 31.700 -0.114 0.000 0.979 818 P HA -0.172 nan 4.420 nan 0.000 0.218 818 P C 1.209 177.947 177.300 -0.937 0.000 1.146 818 P CA 1.568 64.215 63.100 -0.756 0.000 0.813 818 P CB 0.086 31.497 31.700 -0.481 0.000 0.778 819 Q N 0.203 119.699 119.800 -0.508 0.000 2.291 819 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 819 Q C 2.258 178.037 176.000 -0.368 0.000 0.970 819 Q CA 1.684 57.256 55.803 -0.385 0.000 0.876 819 Q CB -0.779 27.811 28.738 -0.246 0.000 0.935 819 Q HN 0.388 nan 8.270 nan 0.000 0.455 820 S N -0.480 114.959 115.700 -0.434 0.000 2.555 820 S HA -0.064 4.406 4.470 0.000 0.000 0.230 820 S C 1.073 175.632 174.600 -0.067 0.000 0.978 820 S CA 0.584 58.582 58.200 -0.336 0.000 0.934 820 S CB -0.363 62.513 63.200 -0.540 0.000 0.766 820 S HN 0.739 nan 8.310 nan 0.000 0.533 821 W N -0.691 120.525 121.300 -0.139 0.000 2.166 821 W HA 0.392 5.052 4.660 -0.000 0.000 0.196 821 W C 0.132 176.630 176.519 -0.036 0.000 0.895 821 W CA -0.604 56.687 57.345 -0.091 0.000 1.069 821 W CB -0.226 29.163 29.460 -0.118 0.000 0.798 821 W HN 0.140 nan 8.180 nan 0.000 0.647 822 Q N 0.000 119.519 119.800 -0.468 0.000 2.315 822 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 822 Q CA 0.000 55.618 55.803 -0.308 0.000 1.022 822 Q CB 0.000 28.412 28.738 -0.543 0.000 1.108 822 Q HN 0.000 nan 8.270 nan 0.000 0.481