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 1gyu_1_A DATA FIRST_RESID 703 DATA SEQUENCE MIPSITAYSK NGLKIEFTFE RSNTNPSVTV ITIQASNSTE LDMTDFVFQA DATA SEQUENCE AVPKTFQLQL LSPSSSVVPA FNTGTITQVI KVLNPQKQQL RMRIKLTYNH DATA SEQUENCE KGSAMQDLAE VNNFPPQSWQ 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 703 M HA 0.000 nan 4.480 nan 0.000 0.227 703 M C 0.000 176.308 176.300 0.013 0.000 1.140 703 M CA 0.000 55.310 55.300 0.016 0.000 0.988 703 M CB 0.000 32.620 32.600 0.034 0.000 1.302 704 I N 2.562 123.158 120.570 0.043 0.000 2.315 704 I HA 0.459 4.203 4.170 -0.710 0.000 0.291 704 I C -2.192 173.993 176.117 0.114 0.000 1.006 704 I CA -1.782 59.540 61.300 0.037 0.000 1.265 704 I CB 0.932 38.961 38.000 0.047 0.000 1.387 704 I HN 0.445 nan 8.210 nan 0.000 0.475 705 P HA 0.162 nan 4.420 nan 0.000 0.274 705 P C -0.345 177.113 177.300 0.265 0.000 1.231 705 P CA -0.281 62.894 63.100 0.124 0.000 0.790 705 P CB 0.790 32.530 31.700 0.067 0.000 0.951 706 S N 0.797 116.640 115.700 0.237 0.000 2.603 706 S HA 0.493 4.537 4.470 -0.710 0.000 0.268 706 S C 0.625 175.366 174.600 0.235 0.000 1.317 706 S CA -0.479 57.887 58.200 0.277 0.000 1.012 706 S CB -0.074 63.206 63.200 0.133 0.000 0.926 706 S HN 0.462 nan 8.310 nan 0.000 0.539 707 I N -1.356 119.357 120.570 0.238 0.000 2.892 707 I HA 0.577 4.321 4.170 -0.710 0.000 0.306 707 I C -0.640 175.460 176.117 -0.029 0.000 1.078 707 I CA -0.764 60.593 61.300 0.094 0.000 1.032 707 I CB 2.106 40.159 38.000 0.088 0.000 1.229 707 I HN 0.274 nan 8.210 nan 0.000 0.435 708 T N 3.716 118.227 114.554 -0.072 0.000 2.729 708 T HA 0.429 4.353 4.350 -0.710 0.000 0.296 708 T C 0.938 175.509 174.700 -0.215 0.000 0.928 708 T CA 0.031 62.060 62.100 -0.118 0.000 1.045 708 T CB 1.417 70.238 68.868 -0.079 0.000 0.902 708 T HN 0.764 nan 8.240 nan 0.000 0.500 709 A N 3.871 126.470 122.820 -0.367 0.000 1.975 709 A HA 0.246 4.140 4.320 -0.710 0.000 0.215 709 A C 0.286 177.785 177.584 -0.143 0.000 1.170 709 A CA 0.713 52.452 52.037 -0.496 0.000 0.656 709 A CB 0.036 18.274 19.000 -1.269 0.000 0.821 709 A HN 0.765 nan 8.150 nan 0.000 0.449 710 Y N -1.433 118.751 120.300 -0.194 0.000 2.480 710 Y HA 0.490 4.613 4.550 -0.712 0.000 0.329 710 Y C -0.970 174.895 175.900 -0.058 0.000 1.127 710 Y CA -0.507 57.541 58.100 -0.086 0.000 1.037 710 Y CB 1.546 39.996 38.460 -0.018 0.000 1.320 710 Y HN -0.053 nan 8.280 nan 0.000 0.446 711 S N 6.412 121.805 115.700 -0.511 0.000 2.446 711 S HA 0.557 4.601 4.470 -0.710 0.000 0.230 711 S C -1.829 172.508 174.600 -0.438 0.000 1.051 711 S CA -0.560 57.451 58.200 -0.315 0.000 1.113 711 S CB 0.189 63.293 63.200 -0.160 0.000 1.184 711 S HN 0.739 nan 8.310 nan 0.000 0.435 712 K N 2.942 123.115 120.400 -0.379 0.000 2.572 712 K HA 0.359 4.253 4.320 -0.710 0.000 0.263 712 K C -0.665 175.939 176.600 0.008 0.000 0.932 712 K CA -0.540 55.601 56.287 -0.243 0.000 0.838 712 K CB 0.757 32.998 32.500 -0.432 0.000 1.366 712 K HN 0.478 nan 8.250 nan 0.000 0.425 713 N N 1.769 120.483 118.700 0.024 0.000 2.725 713 N HA -0.214 4.100 4.740 -0.710 0.000 0.249 713 N C 0.479 176.023 175.510 0.056 0.000 1.103 713 N CA 1.791 54.887 53.050 0.076 0.000 0.707 713 N CB -1.235 37.342 38.487 0.149 0.000 1.043 713 N HN 1.092 nan 8.380 nan 0.000 0.553 714 G N -1.651 107.164 108.800 0.024 0.000 2.205 714 G HA2 -0.323 3.211 3.960 -0.710 0.000 0.261 714 G HA3 -0.323 3.211 3.960 -0.710 0.000 0.261 714 G C -0.088 174.802 174.900 -0.017 0.000 0.980 714 G CA 0.509 45.611 45.100 0.004 0.000 0.632 714 G HN 0.538 nan 8.290 nan 0.000 0.533 715 L N 0.948 122.185 121.223 0.024 0.000 2.275 715 L HA 0.822 4.736 4.340 -0.710 0.000 0.288 715 L C 0.017 176.968 176.870 0.135 0.000 1.046 715 L CA -0.816 54.051 54.840 0.045 0.000 0.805 715 L CB 1.276 43.388 42.059 0.088 0.000 1.193 715 L HN 0.179 nan 8.230 nan 0.000 0.426 716 K N 5.733 126.173 120.400 0.067 0.000 2.397 716 K HA 0.589 4.483 4.320 -0.710 0.000 0.253 716 K C -1.649 174.993 176.600 0.070 0.000 0.932 716 K CA -0.711 55.621 56.287 0.074 0.000 0.795 716 K CB 1.285 33.785 32.500 0.000 0.000 1.159 716 K HN 0.552 nan 8.250 nan 0.000 0.424 717 I N 3.044 123.682 120.570 0.113 0.000 2.411 717 I HA 0.255 3.999 4.170 -0.710 0.000 0.284 717 I C 0.127 176.236 176.117 -0.013 0.000 1.012 717 I CA -0.537 60.805 61.300 0.070 0.000 1.119 717 I CB 0.818 38.907 38.000 0.148 0.000 1.261 717 I HN 0.777 nan 8.210 nan 0.000 0.448 718 E N 6.448 126.650 120.200 0.003 0.000 2.231 718 E HA 0.659 4.583 4.350 -0.710 0.000 0.277 718 E C -1.606 175.073 176.600 0.133 0.000 0.999 718 E CA -0.435 55.964 56.400 -0.003 0.000 0.827 718 E CB 1.752 31.447 29.700 -0.009 0.000 1.101 718 E HN 0.288 nan 8.360 nan 0.000 0.393 719 F N 1.534 121.377 119.950 -0.177 0.000 2.449 719 F HA 0.517 5.255 4.527 0.351 0.000 0.342 719 F C 0.833 176.341 175.800 -0.487 0.000 1.127 719 F CA -1.039 56.731 58.000 -0.383 0.000 0.975 719 F CB 2.058 40.773 39.000 -0.476 0.000 1.146 719 F HN 0.535 nan 8.300 nan 0.000 0.444 720 T N 0.373 114.727 114.554 -0.333 0.000 2.888 720 T HA 0.834 4.758 4.350 -0.710 0.000 0.284 720 T C -0.894 173.548 174.700 -0.431 0.000 1.017 720 T CA -0.555 61.389 62.100 -0.261 0.000 1.022 720 T CB 1.528 70.351 68.868 -0.075 0.000 1.013 720 T HN 0.145 nan 8.240 nan 0.000 0.465 721 F N 0.078 120.075 119.950 0.078 0.000 2.563 721 F HA 0.694 4.799 4.527 -0.703 0.000 0.316 721 F C 0.317 176.147 175.800 0.049 0.000 1.076 721 F CA -0.880 57.166 58.000 0.077 0.000 0.921 721 F CB 2.428 41.499 39.000 0.118 0.000 1.209 721 F HN 0.658 nan 8.300 nan 0.000 0.462 722 E N 0.660 121.002 120.200 0.237 0.000 2.343 722 E HA 0.451 4.375 4.350 -0.710 0.000 0.278 722 E C -1.420 175.254 176.600 0.124 0.000 0.910 722 E CA -1.312 55.172 56.400 0.140 0.000 0.757 722 E CB 2.840 32.588 29.700 0.080 0.000 1.218 722 E HN 0.350 nan 8.360 nan 0.000 0.435 723 R N 1.165 121.718 120.500 0.089 0.000 2.441 723 R HA 0.254 4.168 4.340 -0.710 0.000 0.284 723 R C -0.243 176.089 176.300 0.053 0.000 1.070 723 R CA -0.046 56.096 56.100 0.070 0.000 1.047 723 R CB 1.142 31.470 30.300 0.048 0.000 1.016 723 R HN 0.464 nan 8.270 nan 0.000 0.477 724 S N 2.305 118.035 115.700 0.049 0.000 2.579 724 S HA 0.074 4.118 4.470 -0.710 0.000 0.275 724 S C 0.502 175.119 174.600 0.027 0.000 1.345 724 S CA -0.465 57.757 58.200 0.037 0.000 1.031 724 S CB 0.477 63.698 63.200 0.035 0.000 0.892 724 S HN 0.718 nan 8.310 nan 0.000 0.529 725 N N 2.458 121.171 118.700 0.022 0.000 2.424 725 N HA 0.003 4.317 4.740 -0.710 0.000 0.178 725 N C 1.191 176.709 175.510 0.014 0.000 1.060 725 N CA 0.772 53.832 53.050 0.016 0.000 0.901 725 N CB -0.140 38.355 38.487 0.014 0.000 0.979 725 N HN 0.609 nan 8.380 nan 0.000 0.451 726 T N 0.063 114.626 114.554 0.015 0.000 2.953 726 T HA 0.013 3.937 4.350 -0.710 0.000 0.247 726 T C 0.624 175.332 174.700 0.013 0.000 1.029 726 T CA 0.491 62.599 62.100 0.013 0.000 1.144 726 T CB 0.147 69.023 68.868 0.013 0.000 0.870 726 T HN 0.091 nan 8.240 nan 0.000 0.446 727 N N 1.343 120.053 118.700 0.017 0.000 2.504 727 N HA 0.256 4.570 4.740 -0.710 0.000 0.280 727 N C -2.553 172.970 175.510 0.021 0.000 1.052 727 N CA -2.233 50.828 53.050 0.017 0.000 0.887 727 N CB 2.259 40.757 38.487 0.018 0.000 1.323 727 N HN -0.092 nan 8.380 nan 0.000 0.509 728 P HA 0.042 nan 4.420 nan 0.000 0.239 728 P C 0.366 177.681 177.300 0.025 0.000 1.184 728 P CA 0.556 63.668 63.100 0.020 0.000 0.760 728 P CB 0.431 32.139 31.700 0.012 0.000 0.884 729 S N -0.888 114.826 115.700 0.025 0.000 2.575 729 S HA 0.121 4.165 4.470 -0.710 0.000 0.215 729 S C 0.750 175.379 174.600 0.048 0.000 0.966 729 S CA -0.116 58.101 58.200 0.029 0.000 0.911 729 S CB 0.033 63.240 63.200 0.011 0.000 0.780 729 S HN -0.047 nan 8.310 nan 0.000 0.514 730 V N 2.134 122.078 119.914 0.051 0.000 2.435 730 V HA 0.420 4.114 4.120 -0.710 0.000 0.290 730 V C -0.024 176.118 176.094 0.080 0.000 1.030 730 V CA -0.344 61.995 62.300 0.065 0.000 0.881 730 V CB 1.779 33.631 31.823 0.049 0.000 0.983 730 V HN 0.098 nan 8.190 nan 0.000 0.445 731 T N 4.135 118.754 114.554 0.107 0.000 2.807 731 T HA 0.508 4.432 4.350 -0.710 0.000 0.279 731 T C -0.474 174.304 174.700 0.129 0.000 0.993 731 T CA -0.349 61.835 62.100 0.141 0.000 0.970 731 T CB 1.637 70.621 68.868 0.194 0.000 0.950 731 T HN 0.323 nan 8.240 nan 0.000 0.441 732 V N 5.223 125.206 119.914 0.114 0.000 2.333 732 V HA 0.427 4.122 4.120 -0.710 0.000 0.274 732 V C -0.043 176.068 176.094 0.029 0.000 1.028 732 V CA -0.668 61.664 62.300 0.054 0.000 0.851 732 V CB 0.618 32.460 31.823 0.031 0.000 1.000 732 V HN 0.768 nan 8.190 nan 0.000 0.456 733 I N 4.069 124.602 120.570 -0.061 0.000 2.336 733 I HA 0.364 4.108 4.170 -0.710 0.000 0.292 733 I C 0.347 176.283 176.117 -0.302 0.000 0.991 733 I CA -0.010 61.133 61.300 -0.261 0.000 1.227 733 I CB 1.697 39.462 38.000 -0.393 0.000 1.366 733 I HN 0.458 nan 8.210 nan 0.000 0.466 734 T N 7.346 121.714 114.554 -0.310 0.000 2.756 734 T HA 0.469 4.393 4.350 -0.710 0.000 0.290 734 T C -0.073 174.461 174.700 -0.277 0.000 0.985 734 T CA -0.395 61.558 62.100 -0.244 0.000 0.955 734 T CB 0.630 69.410 68.868 -0.146 0.000 0.930 734 T HN 0.461 nan 8.240 nan 0.000 0.451 735 I N 1.426 121.812 120.570 -0.307 0.000 2.532 735 I HA 0.580 4.324 4.170 -0.710 0.000 0.292 735 I C -0.539 175.494 176.117 -0.140 0.000 1.014 735 I CA -0.512 60.658 61.300 -0.217 0.000 1.340 735 I CB 0.970 38.727 38.000 -0.405 0.000 1.422 735 I HN 0.298 nan 8.210 nan 0.000 0.528 736 Q N 5.625 125.383 119.800 -0.069 0.000 2.290 736 Q HA 0.580 4.494 4.340 -0.710 0.000 0.269 736 Q C -1.129 174.820 176.000 -0.084 0.000 1.016 736 Q CA -0.665 55.087 55.803 -0.085 0.000 0.754 736 Q CB 2.106 30.806 28.738 -0.064 0.000 1.247 736 Q HN 0.905 nan 8.270 nan 0.000 0.451 737 A N 2.024 124.756 122.820 -0.147 0.000 2.304 737 A HA 0.773 4.668 4.320 -0.710 0.000 0.323 737 A C -0.121 177.335 177.584 -0.214 0.000 1.195 737 A CA -0.399 51.518 52.037 -0.201 0.000 0.826 737 A CB 0.809 19.574 19.000 -0.393 0.000 1.184 737 A HN 0.713 nan 8.150 nan 0.000 0.496 738 S N 1.566 117.170 115.700 -0.160 0.000 2.599 738 S HA 0.740 4.784 4.470 -0.710 0.000 0.287 738 S C -0.999 173.530 174.600 -0.118 0.000 1.105 738 S CA -0.856 57.269 58.200 -0.124 0.000 0.899 738 S CB 1.771 64.928 63.200 -0.072 0.000 1.100 738 S HN 0.767 nan 8.310 nan 0.000 0.482 739 N N 0.262 118.911 118.700 -0.085 0.000 2.519 739 N HA 0.316 4.630 4.740 -0.710 0.000 0.286 739 N C 0.052 175.570 175.510 0.013 0.000 1.079 739 N CA -0.317 52.695 53.050 -0.063 0.000 0.878 739 N CB 1.898 40.337 38.487 -0.081 0.000 1.375 739 N HN 0.681 nan 8.380 nan 0.000 0.514 740 S N 0.678 116.387 115.700 0.014 0.000 2.575 740 S HA 0.060 4.104 4.470 -0.710 0.000 0.215 740 S C 0.904 175.553 174.600 0.080 0.000 0.966 740 S CA 0.060 58.278 58.200 0.030 0.000 0.911 740 S CB -0.641 62.553 63.200 -0.009 0.000 0.780 740 S HN 0.658 nan 8.310 nan 0.000 0.514 741 T N -0.105 114.531 114.554 0.137 0.000 2.824 741 T HA 0.366 4.290 4.350 -0.710 0.000 0.277 741 T C 0.670 175.570 174.700 0.333 0.000 0.975 741 T CA -0.663 61.567 62.100 0.216 0.000 0.966 741 T CB 0.703 69.742 68.868 0.286 0.000 1.054 741 T HN 0.232 nan 8.240 nan 0.000 0.533 742 E N -0.184 120.209 120.200 0.323 0.000 2.478 742 E HA 0.172 4.096 4.350 -0.710 0.000 0.198 742 E C -0.072 176.582 176.600 0.091 0.000 1.046 742 E CA 0.331 56.906 56.400 0.290 0.000 0.870 742 E CB -0.146 29.697 29.700 0.237 0.000 0.818 742 E HN 0.431 nan 8.360 nan 0.000 0.527 743 L N 1.325 122.642 121.223 0.156 0.000 2.408 743 L HA 0.290 4.204 4.340 -0.710 0.000 0.268 743 L C -0.476 176.515 176.870 0.203 0.000 0.986 743 L CA -1.172 53.716 54.840 0.080 0.000 0.820 743 L CB 1.993 43.993 42.059 -0.097 0.000 1.303 743 L HN -0.182 nan 8.230 nan 0.000 0.411 744 D N 2.593 123.060 120.400 0.112 0.000 2.449 744 D HA 0.198 4.412 4.640 -0.710 0.000 0.236 744 D C -0.199 176.249 176.300 0.246 0.000 1.149 744 D CA 0.640 54.713 54.000 0.122 0.000 0.878 744 D CB 0.856 41.694 40.800 0.062 0.000 1.198 744 D HN 0.291 nan 8.370 nan 0.000 0.446 745 M N 1.543 121.245 119.600 0.171 0.000 2.061 745 M HA 0.204 4.258 4.480 -0.710 0.000 0.346 745 M C 0.329 176.755 176.300 0.211 0.000 1.112 745 M CA -0.527 54.908 55.300 0.226 0.000 1.021 745 M CB 1.222 33.783 32.600 -0.065 0.000 1.530 745 M HN 0.289 nan 8.290 nan 0.000 0.437 746 T N -2.134 112.578 114.554 0.263 0.000 2.937 746 T HA 0.381 4.305 4.350 -0.710 0.000 0.283 746 T C 0.153 174.994 174.700 0.235 0.000 1.012 746 T CA -0.839 61.381 62.100 0.201 0.000 0.997 746 T CB 1.015 69.966 68.868 0.138 0.000 1.136 746 T HN 0.714 nan 8.240 nan 0.000 0.551 747 D N -0.254 120.252 120.400 0.175 0.000 2.692 747 D HA -0.176 4.038 4.640 -0.710 0.000 0.233 747 D C -0.664 175.752 176.300 0.192 0.000 1.172 747 D CA 0.601 54.689 54.000 0.147 0.000 0.636 747 D CB -1.403 39.457 40.800 0.100 0.000 1.028 747 D HN 0.598 nan 8.370 nan 0.000 0.419 748 F N 0.372 120.382 119.950 0.100 0.000 2.456 748 F HA 0.341 4.431 4.527 -0.728 0.000 0.358 748 F C 0.088 175.947 175.800 0.097 0.000 1.095 748 F CA -0.250 57.819 58.000 0.116 0.000 1.216 748 F CB 0.784 39.814 39.000 0.049 0.000 1.125 748 F HN -0.176 nan 8.300 nan 0.000 0.549 749 V N 7.981 127.614 119.914 -0.468 0.000 2.623 749 V HA 0.260 3.954 4.120 -0.710 0.000 0.304 749 V C -1.060 174.781 176.094 -0.421 0.000 1.054 749 V CA -0.916 61.228 62.300 -0.259 0.000 0.882 749 V CB 1.580 33.328 31.823 -0.125 0.000 1.002 749 V HN 0.648 nan 8.190 nan 0.000 0.424 750 F N 4.698 124.491 119.950 -0.260 0.000 2.415 750 F HA 0.683 4.696 4.527 -0.858 0.000 0.348 750 F C 0.133 175.894 175.800 -0.065 0.000 1.119 750 F CA 0.154 58.077 58.000 -0.129 0.000 1.069 750 F CB 1.139 40.193 39.000 0.089 0.000 1.124 750 F HN 0.539 nan 8.300 nan 0.000 0.472 751 Q N 4.394 123.818 119.800 -0.627 0.000 2.458 751 Q HA 0.889 4.803 4.340 -0.710 0.000 0.282 751 Q C -1.487 174.079 176.000 -0.723 0.000 1.106 751 Q CA -1.494 54.025 55.803 -0.474 0.000 0.814 751 Q CB 2.376 30.964 28.738 -0.251 0.000 1.425 751 Q HN 0.812 nan 8.270 nan 0.000 0.437 752 A N 0.342 122.963 122.820 -0.333 0.000 2.594 752 A HA 0.916 4.810 4.320 -0.710 0.000 0.295 752 A C -1.849 175.694 177.584 -0.069 0.000 1.071 752 A CA -0.334 51.590 52.037 -0.187 0.000 0.685 752 A CB 1.803 20.791 19.000 -0.020 0.000 1.285 752 A HN 0.696 nan 8.150 nan 0.000 0.405 753 A N 0.273 123.066 122.820 -0.043 0.000 2.486 753 A HA 0.848 4.742 4.320 -0.710 0.000 0.300 753 A C -0.464 177.095 177.584 -0.041 0.000 1.048 753 A CA -0.005 52.013 52.037 -0.032 0.000 0.696 753 A CB 1.267 20.245 19.000 -0.036 0.000 1.278 753 A HN 2.323 nan 8.150 nan 0.000 0.405 754 V N -1.019 118.858 119.914 -0.061 0.000 3.126 754 V HA 0.871 4.565 4.120 -0.710 0.000 0.314 754 V C -2.868 173.177 176.094 -0.083 0.000 1.138 754 V CA -2.442 59.761 62.300 -0.161 0.000 1.034 754 V CB 0.842 32.491 31.823 -0.291 0.000 1.075 754 V HN 0.702 nan 8.190 nan 0.000 0.442 755 P HA 0.234 nan 4.420 nan 0.000 0.270 755 P C 0.980 178.401 177.300 0.203 0.000 1.227 755 P CA -0.283 62.862 63.100 0.074 0.000 0.788 755 P CB 0.401 32.168 31.700 0.113 0.000 0.926 756 K N -0.153 120.324 120.400 0.129 0.000 2.127 756 K HA -0.144 3.750 4.320 -0.710 0.000 0.208 756 K C 1.930 178.588 176.600 0.097 0.000 1.047 756 K CA 2.304 58.648 56.287 0.094 0.000 0.927 756 K CB -1.839 30.691 32.500 0.050 0.000 0.716 756 K HN 0.856 nan 8.250 nan 0.000 0.450 757 T N -1.887 112.728 114.554 0.102 0.000 3.085 757 T HA 0.113 4.037 4.350 -0.710 0.000 0.263 757 T C 0.726 175.343 174.700 -0.139 0.000 1.127 757 T CA 0.231 62.286 62.100 -0.075 0.000 1.103 757 T CB -0.383 68.359 68.868 -0.209 0.000 0.921 757 T HN 0.145 nan 8.240 nan 0.000 0.510 758 F N 1.601 121.533 119.950 -0.031 0.000 2.380 758 F HA 0.627 4.746 4.527 -0.681 0.000 0.321 758 F C 0.687 176.478 175.800 -0.016 0.000 1.103 758 F CA -1.127 56.857 58.000 -0.027 0.000 1.067 758 F CB 0.803 39.777 39.000 -0.043 0.000 1.265 758 F HN -0.117 nan 8.300 nan 0.000 0.517 759 Q N 1.409 121.319 119.800 0.185 0.000 2.413 759 Q HA 0.638 4.552 4.340 -0.710 0.000 0.276 759 Q C -1.606 174.455 176.000 0.101 0.000 1.099 759 Q CA -0.973 54.895 55.803 0.108 0.000 0.814 759 Q CB 3.127 31.902 28.738 0.062 0.000 1.379 759 Q HN 0.548 nan 8.270 nan 0.000 0.436 760 L N 1.069 122.333 121.223 0.068 0.000 2.401 760 L HA 0.451 4.365 4.340 -0.710 0.000 0.266 760 L C -1.271 175.625 176.870 0.044 0.000 0.991 760 L CA -0.184 54.689 54.840 0.055 0.000 0.818 760 L CB 2.285 44.371 42.059 0.045 0.000 1.321 760 L HN 0.669 nan 8.230 nan 0.000 0.413 761 Q N 3.344 123.168 119.800 0.040 0.000 2.292 761 Q HA 0.554 4.468 4.340 -0.710 0.000 0.270 761 Q C -2.013 174.007 176.000 0.033 0.000 1.024 761 Q CA -0.734 55.089 55.803 0.033 0.000 0.768 761 Q CB 2.033 30.787 28.738 0.026 0.000 1.250 761 Q HN 0.622 nan 8.270 nan 0.000 0.447 762 L N 5.146 126.394 121.223 0.041 0.000 2.287 762 L HA 0.492 4.406 4.340 -0.710 0.000 0.287 762 L C -1.207 175.684 176.870 0.035 0.000 1.022 762 L CA -0.275 54.596 54.840 0.051 0.000 0.814 762 L CB 1.223 43.336 42.059 0.089 0.000 1.217 762 L HN 0.722 nan 8.230 nan 0.000 0.420 763 L N 2.519 123.753 121.223 0.019 0.000 2.454 763 L HA 0.424 4.338 4.340 -0.710 0.000 0.256 763 L C 0.756 177.637 176.870 0.017 0.000 1.136 763 L CA -0.756 54.091 54.840 0.011 0.000 0.804 763 L CB 1.080 43.136 42.059 -0.004 0.000 1.181 763 L HN 0.583 nan 8.230 nan 0.000 0.469 764 S N 1.544 117.253 115.700 0.016 0.000 2.549 764 S HA 0.143 4.187 4.470 -0.710 0.000 0.286 764 S C -2.053 172.556 174.600 0.016 0.000 1.314 764 S CA -0.820 57.393 58.200 0.022 0.000 1.062 764 S CB 0.334 63.544 63.200 0.017 0.000 0.865 764 S HN 0.382 nan 8.310 nan 0.000 0.498 765 P HA 0.214 nan 4.420 nan 0.000 0.276 765 P C 0.467 177.775 177.300 0.014 0.000 1.252 765 P CA -0.529 62.587 63.100 0.027 0.000 0.802 765 P CB 0.673 32.419 31.700 0.078 0.000 1.035 766 S N -0.672 115.026 115.700 -0.003 0.000 2.436 766 S HA 0.067 4.111 4.470 -0.710 0.000 0.228 766 S C 0.926 175.527 174.600 0.000 0.000 1.014 766 S CA 0.734 58.929 58.200 -0.009 0.000 0.950 766 S CB -0.585 62.599 63.200 -0.026 0.000 0.784 766 S HN 0.810 nan 8.310 nan 0.000 0.504 767 S N -0.806 114.900 115.700 0.010 0.000 2.703 767 S HA 0.572 4.616 4.470 -0.710 0.000 0.273 767 S C -0.314 174.320 174.600 0.057 0.000 1.178 767 S CA -0.272 57.940 58.200 0.021 0.000 0.838 767 S CB 0.837 64.038 63.200 0.001 0.000 1.178 767 S HN 0.013 nan 8.310 nan 0.000 0.494 768 S N -0.159 115.582 115.700 0.068 0.000 2.578 768 S HA 0.420 4.464 4.470 -0.710 0.000 0.231 768 S C -0.591 174.082 174.600 0.122 0.000 0.994 768 S CA -0.113 58.161 58.200 0.124 0.000 0.956 768 S CB 0.372 63.638 63.200 0.110 0.000 0.870 768 S HN 0.617 nan 8.310 nan 0.000 0.494 769 V N 2.428 122.369 119.914 0.045 0.000 2.444 769 V HA 0.418 4.112 4.120 -0.710 0.000 0.294 769 V C -0.427 175.621 176.094 -0.078 0.000 1.022 769 V CA -0.749 61.561 62.300 0.016 0.000 0.850 769 V CB 1.805 33.640 31.823 0.019 0.000 0.992 769 V HN 0.055 nan 8.190 nan 0.000 0.426 770 V N 7.477 127.306 119.914 -0.143 0.000 2.368 770 V HA 0.329 4.023 4.120 -0.710 0.000 0.266 770 V C -2.108 173.926 176.094 -0.101 0.000 1.045 770 V CA -1.778 60.388 62.300 -0.222 0.000 0.899 770 V CB 1.073 32.651 31.823 -0.407 0.000 1.006 770 V HN 0.703 nan 8.190 nan 0.000 0.470 771 P HA 0.318 nan 4.420 nan 0.000 0.278 771 P C -0.088 177.219 177.300 0.012 0.000 1.238 771 P CA -0.172 62.914 63.100 -0.022 0.000 0.794 771 P CB 0.932 32.620 31.700 -0.021 0.000 0.955 772 A N 2.808 125.647 122.820 0.032 0.000 2.492 772 A HA 0.226 4.120 4.320 -0.710 0.000 0.236 772 A C 0.492 178.208 177.584 0.219 0.000 1.078 772 A CA -0.026 52.072 52.037 0.101 0.000 0.773 772 A CB -1.252 17.747 19.000 -0.003 0.000 1.023 772 A HN 0.707 nan 8.150 nan 0.000 0.504 773 F N -0.743 119.210 119.950 0.005 0.000 3.006 773 F HA -0.314 3.785 4.527 -0.712 0.000 0.289 773 F C 0.815 176.607 175.800 -0.013 0.000 0.772 773 F CA 0.895 58.895 58.000 -0.002 0.000 1.162 773 F CB -1.772 37.229 39.000 0.001 0.000 1.382 773 F HN 0.907 nan 8.300 nan 0.000 0.406 774 N N -1.253 117.529 118.700 0.137 0.000 2.754 774 N HA -0.211 4.103 4.740 -0.710 0.000 0.248 774 N C 0.648 176.189 175.510 0.052 0.000 1.093 774 N CA 0.698 53.779 53.050 0.051 0.000 0.699 774 N CB -0.945 37.550 38.487 0.015 0.000 1.016 774 N HN 0.574 nan 8.380 nan 0.000 0.552 775 T N -3.036 111.557 114.554 0.065 0.000 3.169 775 T HA 0.480 4.404 4.350 -0.710 0.000 0.250 775 T C 0.918 175.622 174.700 0.008 0.000 1.111 775 T CA 0.389 62.515 62.100 0.044 0.000 1.010 775 T CB 0.767 69.666 68.868 0.052 0.000 0.984 775 T HN 0.591 nan 8.240 nan 0.000 0.537 776 G N 0.302 109.096 108.800 -0.011 0.000 2.320 776 G HA2 0.479 4.013 3.960 -0.710 0.000 0.296 776 G HA3 0.479 4.013 3.960 -0.710 0.000 0.296 776 G C -0.994 173.874 174.900 -0.055 0.000 1.306 776 G CA -0.252 44.830 45.100 -0.029 0.000 0.836 776 G HN 0.740 nan 8.290 nan 0.000 0.517 777 T N -2.389 112.123 114.554 -0.070 0.000 2.812 777 T HA 0.768 4.692 4.350 -0.710 0.000 0.294 777 T C -0.670 173.959 174.700 -0.119 0.000 1.159 777 T CA -0.798 61.240 62.100 -0.104 0.000 1.008 777 T CB 1.741 70.553 68.868 -0.092 0.000 1.289 777 T HN 0.690 nan 8.240 nan 0.000 0.514 778 I N 1.359 121.826 120.570 -0.171 0.000 2.359 778 I HA 0.448 4.192 4.170 -0.710 0.000 0.294 778 I C -0.124 175.915 176.117 -0.130 0.000 0.987 778 I CA -0.650 60.558 61.300 -0.154 0.000 1.225 778 I CB 1.945 39.810 38.000 -0.226 0.000 1.366 778 I HN 0.703 nan 8.210 nan 0.000 0.466 779 T N 5.859 120.357 114.554 -0.094 0.000 2.829 779 T HA 0.474 4.398 4.350 -0.710 0.000 0.280 779 T C -0.738 173.907 174.700 -0.093 0.000 0.999 779 T CA -0.629 61.412 62.100 -0.097 0.000 0.983 779 T CB 1.883 70.706 68.868 -0.074 0.000 0.968 779 T HN 0.564 nan 8.240 nan 0.000 0.446 780 Q N 1.813 121.533 119.800 -0.134 0.000 2.391 780 Q HA 0.648 4.562 4.340 -0.710 0.000 0.279 780 Q C -2.004 173.894 176.000 -0.169 0.000 1.028 780 Q CA -0.686 55.042 55.803 -0.125 0.000 0.836 780 Q CB 2.087 30.752 28.738 -0.123 0.000 1.414 780 Q HN 0.471 nan 8.270 nan 0.000 0.397 781 V N 4.323 124.165 119.914 -0.120 0.000 2.513 781 V HA 0.565 4.259 4.120 -0.710 0.000 0.299 781 V C -0.372 175.661 176.094 -0.102 0.000 1.035 781 V CA -0.567 61.659 62.300 -0.123 0.000 0.889 781 V CB 1.668 33.447 31.823 -0.074 0.000 0.988 781 V HN 0.618 nan 8.190 nan 0.000 0.440 782 I N 3.537 124.030 120.570 -0.127 0.000 2.436 782 I HA 0.558 4.302 4.170 -0.710 0.000 0.289 782 I C -0.422 175.671 176.117 -0.041 0.000 1.010 782 I CA -0.847 60.411 61.300 -0.069 0.000 1.098 782 I CB 1.759 39.705 38.000 -0.090 0.000 1.266 782 I HN 0.458 nan 8.210 nan 0.000 0.434 783 K N 4.986 125.386 120.400 0.000 0.000 2.182 783 K HA 0.703 4.597 4.320 -0.710 0.000 0.262 783 K C -1.049 175.578 176.600 0.046 0.000 0.957 783 K CA -0.772 55.529 56.287 0.024 0.000 0.842 783 K CB 2.921 35.436 32.500 0.025 0.000 1.099 783 K HN 0.343 nan 8.250 nan 0.000 0.438 784 V N 4.058 124.014 119.914 0.070 0.000 2.444 784 V HA 0.241 3.935 4.120 -0.710 0.000 0.294 784 V C -0.923 175.243 176.094 0.119 0.000 1.022 784 V CA -0.977 61.382 62.300 0.099 0.000 0.850 784 V CB 1.509 33.393 31.823 0.102 0.000 0.992 784 V HN 0.547 nan 8.190 nan 0.000 0.426 785 L N 4.991 126.286 121.223 0.120 0.000 2.264 785 L HA 0.618 4.532 4.340 -0.710 0.000 0.289 785 L C -0.087 176.830 176.870 0.078 0.000 1.044 785 L CA 0.326 55.217 54.840 0.085 0.000 0.807 785 L CB 1.093 43.183 42.059 0.052 0.000 1.192 785 L HN 0.653 nan 8.230 nan 0.000 0.425 786 N N 6.382 125.095 118.700 0.021 0.000 2.841 786 N HA 0.421 4.735 4.740 -0.710 0.000 0.257 786 N C -2.222 173.204 175.510 -0.139 0.000 1.396 786 N CA -1.832 51.136 53.050 -0.136 0.000 0.823 786 N CB 1.092 39.596 38.487 0.027 0.000 1.162 786 N HN 0.375 nan 8.380 nan 0.000 0.503 787 P HA 0.002 nan 4.420 nan 0.000 0.231 787 P C 0.348 177.583 177.300 -0.109 0.000 1.168 787 P CA 0.939 63.983 63.100 -0.094 0.000 0.779 787 P CB 0.551 32.204 31.700 -0.079 0.000 0.844 788 Q N -0.652 119.039 119.800 -0.181 0.000 2.204 788 Q HA 0.080 3.994 4.340 -0.710 0.000 0.209 788 Q C -0.207 175.722 176.000 -0.119 0.000 0.861 788 Q CA -0.194 55.523 55.803 -0.144 0.000 0.971 788 Q CB 0.181 28.818 28.738 -0.168 0.000 1.095 788 Q HN -0.115 nan 8.270 nan 0.000 0.486 789 K N 0.810 121.153 120.400 -0.096 0.000 3.177 789 K HA -0.183 3.711 4.320 -0.710 0.000 0.266 789 K C -0.231 176.405 176.600 0.061 0.000 0.937 789 K CA 0.837 57.138 56.287 0.024 0.000 0.702 789 K CB -2.002 30.539 32.500 0.068 0.000 1.365 789 K HN 0.458 nan 8.250 nan 0.000 0.466 790 Q N -0.081 119.662 119.800 -0.094 0.000 2.249 790 Q HA 0.248 4.162 4.340 -0.710 0.000 0.226 790 Q C 0.721 176.623 176.000 -0.163 0.000 0.983 790 Q CA -0.560 55.188 55.803 -0.091 0.000 0.930 790 Q CB 0.617 29.273 28.738 -0.136 0.000 1.193 790 Q HN 0.609 nan 8.270 nan 0.000 0.508 791 Q N 1.157 120.635 119.800 -0.537 0.000 2.311 791 Q HA 0.173 4.087 4.340 -0.710 0.000 0.272 791 Q C -0.943 174.620 176.000 -0.728 0.000 1.012 791 Q CA -0.326 54.629 55.803 -1.413 0.000 0.891 791 Q CB 0.491 28.568 28.738 -1.102 0.000 1.201 791 Q HN 0.406 nan 8.270 nan 0.000 0.391 792 L N 5.375 126.038 121.223 -0.933 0.000 2.371 792 L HA 0.430 4.344 4.340 -0.710 0.000 0.272 792 L C -0.683 175.820 176.870 -0.612 0.000 1.124 792 L CA 0.418 54.837 54.840 -0.701 0.000 0.816 792 L CB 0.698 42.369 42.059 -0.646 0.000 1.129 792 L HN 0.828 nan 8.230 nan 0.000 0.448 793 R N 4.752 124.915 120.500 -0.562 0.000 2.734 793 R HA 0.722 4.636 4.340 -0.710 0.000 0.271 793 R C -1.649 174.580 176.300 -0.118 0.000 1.021 793 R CA -0.960 55.076 56.100 -0.106 0.000 0.893 793 R CB 1.553 31.820 30.300 -0.055 0.000 1.244 793 R HN 0.721 nan 8.270 nan 0.000 0.464 794 M N 0.800 120.504 119.600 0.173 0.000 2.578 794 M HA 0.464 4.518 4.480 -0.710 0.000 0.276 794 M C -1.846 174.536 176.300 0.135 0.000 1.245 794 M CA -0.836 54.557 55.300 0.154 0.000 0.871 794 M CB 3.152 35.989 32.600 0.396 0.000 1.722 794 M HN 0.794 nan 8.290 nan 0.000 0.473 795 R N 3.541 124.083 120.500 0.069 0.000 2.409 795 R HA 0.673 4.587 4.340 -0.710 0.000 0.313 795 R C -1.256 175.038 176.300 -0.010 0.000 0.953 795 R CA -0.509 55.609 56.100 0.032 0.000 0.849 795 R CB 1.128 31.425 30.300 -0.005 0.000 1.171 795 R HN 0.728 nan 8.270 nan 0.000 0.458 796 I N -0.174 120.382 120.570 -0.024 0.000 2.577 796 I HA 0.575 4.319 4.170 -0.710 0.000 0.305 796 I C -0.983 175.011 176.117 -0.204 0.000 0.986 796 I CA -0.782 60.416 61.300 -0.170 0.000 1.189 796 I CB 1.886 39.831 38.000 -0.090 0.000 1.355 796 I HN 0.478 nan 8.210 nan 0.000 0.476 797 K N 6.397 126.595 120.400 -0.337 0.000 2.507 797 K HA 0.594 4.488 4.320 -0.710 0.000 0.252 797 K C -1.878 174.527 176.600 -0.326 0.000 0.943 797 K CA -0.614 55.515 56.287 -0.263 0.000 0.808 797 K CB 1.695 34.068 32.500 -0.212 0.000 1.142 797 K HN 0.760 nan 8.250 nan 0.000 0.426 798 L N 3.381 124.451 121.223 -0.255 0.000 2.313 798 L HA 0.514 4.428 4.340 -0.710 0.000 0.283 798 L C -0.587 176.182 176.870 -0.169 0.000 1.013 798 L CA -0.785 53.899 54.840 -0.259 0.000 0.816 798 L CB 2.086 44.024 42.059 -0.201 0.000 1.236 798 L HN 0.619 nan 8.230 nan 0.000 0.419 799 T N 2.073 116.488 114.554 -0.232 0.000 2.881 799 T HA 0.736 4.660 4.350 -0.710 0.000 0.290 799 T C -1.167 173.512 174.700 -0.034 0.000 1.000 799 T CA -0.606 61.404 62.100 -0.151 0.000 0.978 799 T CB 1.546 70.322 68.868 -0.153 0.000 0.997 799 T HN 0.553 nan 8.240 nan 0.000 0.443 800 Y N -0.092 120.160 120.300 -0.080 0.000 2.779 800 Y HA 0.554 4.677 4.550 -0.712 0.000 0.340 800 Y C -1.541 174.406 175.900 0.077 0.000 1.252 800 Y CA -1.476 56.645 58.100 0.034 0.000 1.072 800 Y CB 0.847 39.422 38.460 0.191 0.000 1.343 800 Y HN 0.521 nan 8.280 nan 0.000 0.450 801 N N 0.806 119.660 118.700 0.256 0.000 2.399 801 N HA 0.373 4.687 4.740 -0.710 0.000 0.295 801 N C -1.869 173.858 175.510 0.363 0.000 1.048 801 N CA -0.845 52.313 53.050 0.180 0.000 0.886 801 N CB 1.225 39.787 38.487 0.126 0.000 1.185 801 N HN 0.660 nan 8.380 nan 0.000 0.487 802 H N 1.891 121.045 119.070 0.140 0.000 3.042 802 H HA 0.109 4.242 4.556 -0.706 0.000 0.345 802 H C -0.722 174.663 175.328 0.094 0.000 1.052 802 H CA -0.519 55.635 56.048 0.177 0.000 1.311 802 H CB 0.772 30.712 29.762 0.297 0.000 1.810 802 H HN 0.638 nan 8.280 nan 0.000 0.505 803 K N 2.972 123.225 120.400 -0.245 0.000 3.016 803 K HA -0.250 3.644 4.320 -0.710 0.000 0.262 803 K C 0.882 177.450 176.600 -0.054 0.000 1.043 803 K CA 0.900 57.077 56.287 -0.183 0.000 0.761 803 K CB -1.550 30.826 32.500 -0.206 0.000 1.230 803 K HN 1.070 nan 8.250 nan 0.000 0.485 804 G N -1.177 107.616 108.800 -0.013 0.000 2.199 804 G HA2 -0.334 3.200 3.960 -0.710 0.000 0.254 804 G HA3 -0.334 3.200 3.960 -0.710 0.000 0.254 804 G C 0.121 175.026 174.900 0.010 0.000 0.982 804 G CA 0.392 45.493 45.100 0.002 0.000 0.632 804 G HN 0.396 nan 8.290 nan 0.000 0.529 805 S N 0.321 116.031 115.700 0.016 0.000 2.608 805 S HA 0.758 4.802 4.470 -0.710 0.000 0.291 805 S C 0.487 175.080 174.600 -0.012 0.000 1.146 805 S CA 0.164 58.366 58.200 0.004 0.000 1.043 805 S CB 1.781 64.985 63.200 0.006 0.000 1.037 805 S HN 1.507 nan 8.310 nan 0.000 0.520 806 A N 3.882 126.678 122.820 -0.039 0.000 2.404 806 A HA 0.528 4.422 4.320 -0.710 0.000 0.273 806 A C -0.137 177.360 177.584 -0.146 0.000 1.144 806 A CA -0.166 51.823 52.037 -0.080 0.000 0.806 806 A CB -0.229 18.734 19.000 -0.062 0.000 1.080 806 A HN 0.648 nan 8.150 nan 0.000 0.509 807 M N 1.858 121.284 119.600 -0.292 0.000 2.436 807 M HA 0.522 4.576 4.480 -0.710 0.000 0.331 807 M C -0.339 175.711 176.300 -0.417 0.000 1.135 807 M CA -0.189 54.846 55.300 -0.443 0.000 0.987 807 M CB 1.361 33.382 32.600 -0.966 0.000 1.687 807 M HN 0.854 nan 8.290 nan 0.000 0.445 808 Q N 1.470 121.122 119.800 -0.247 0.000 2.295 808 Q HA 0.455 4.369 4.340 -0.710 0.000 0.268 808 Q C -2.176 173.780 176.000 -0.074 0.000 1.010 808 Q CA -0.377 55.332 55.803 -0.157 0.000 0.856 808 Q CB 2.500 31.165 28.738 -0.121 0.000 1.349 808 Q HN 0.681 nan 8.270 nan 0.000 0.412 809 D N 2.774 123.148 120.400 -0.044 0.000 2.819 809 D HA 0.489 4.703 4.640 -0.710 0.000 0.232 809 D C -1.501 174.783 176.300 -0.027 0.000 1.160 809 D CA -0.345 53.662 54.000 0.013 0.000 0.858 809 D CB 1.688 42.565 40.800 0.128 0.000 1.610 809 D HN 0.401 nan 8.370 nan 0.000 0.481 810 L N 1.814 123.040 121.223 0.005 0.000 2.346 810 L HA 0.911 4.825 4.340 -0.710 0.000 0.276 810 L C -0.281 176.617 176.870 0.047 0.000 1.006 810 L CA -0.686 54.147 54.840 -0.012 0.000 0.817 810 L CB 1.006 43.053 42.059 -0.020 0.000 1.272 810 L HN 0.623 nan 8.230 nan 0.000 0.421 811 A N 3.016 125.866 122.820 0.050 0.000 2.606 811 A HA 0.687 4.581 4.320 -0.710 0.000 0.293 811 A C -1.028 176.602 177.584 0.076 0.000 1.082 811 A CA -0.637 51.461 52.037 0.102 0.000 0.685 811 A CB 1.772 20.917 19.000 0.242 0.000 1.284 811 A HN 0.692 nan 8.150 nan 0.000 0.408 812 E N -0.098 120.146 120.200 0.073 0.000 2.214 812 E HA 0.551 4.475 4.350 -0.710 0.000 0.274 812 E C -1.219 175.423 176.600 0.070 0.000 0.977 812 E CA -0.781 55.661 56.400 0.069 0.000 0.827 812 E CB 2.184 31.915 29.700 0.051 0.000 1.130 812 E HN 0.314 nan 8.360 nan 0.000 0.394 813 V N 3.537 123.511 119.914 0.101 0.000 2.325 813 V HA 0.202 3.896 4.120 -0.710 0.000 0.280 813 V C -0.130 176.042 176.094 0.131 0.000 1.016 813 V CA -0.644 61.677 62.300 0.036 0.000 0.818 813 V CB 0.869 32.675 31.823 -0.028 0.000 1.019 813 V HN 0.636 nan 8.190 nan 0.000 0.434 814 N N 3.391 122.130 118.700 0.065 0.000 2.238 814 N HA 0.066 4.380 4.740 -0.710 0.000 0.235 814 N C 0.568 176.142 175.510 0.107 0.000 1.209 814 N CA -0.005 53.120 53.050 0.124 0.000 0.879 814 N CB 0.633 39.163 38.487 0.072 0.000 1.136 814 N HN 0.770 nan 8.380 nan 0.000 0.517 815 N N 0.223 118.938 118.700 0.026 0.000 2.389 815 N HA 0.070 4.384 4.740 -0.710 0.000 0.260 815 N C -0.493 175.045 175.510 0.046 0.000 1.191 815 N CA -0.424 52.642 53.050 0.026 0.000 0.885 815 N CB -0.719 37.749 38.487 -0.031 0.000 1.162 815 N HN -0.098 nan 8.380 nan 0.000 0.512 816 F N 2.265 122.316 119.950 0.168 0.000 2.484 816 F HA 0.286 4.265 4.527 -0.913 0.000 0.360 816 F C -1.447 174.460 175.800 0.180 0.000 1.101 816 F CA -1.576 56.543 58.000 0.200 0.000 1.251 816 F CB 0.502 39.646 39.000 0.241 0.000 1.132 816 F HN 0.008 nan 8.300 nan 0.000 0.570 817 P HA 0.102 nan 4.420 nan 0.000 0.275 817 P C -2.374 174.861 177.300 -0.107 0.000 1.227 817 P CA -1.518 61.593 63.100 0.019 0.000 0.781 817 P CB 0.745 32.380 31.700 -0.109 0.000 0.906 818 P HA -0.193 nan 4.420 nan 0.000 0.216 818 P C 1.422 178.162 177.300 -0.933 0.000 1.150 818 P CA 1.714 64.250 63.100 -0.940 0.000 0.843 818 P CB -0.120 31.237 31.700 -0.572 0.000 0.787 819 Q N -0.470 119.044 119.800 -0.477 0.000 2.297 819 Q HA -0.115 3.799 4.340 -0.710 0.000 0.208 819 Q C 2.062 177.876 176.000 -0.310 0.000 0.981 819 Q CA 1.761 57.357 55.803 -0.345 0.000 0.876 819 Q CB -1.005 27.610 28.738 -0.205 0.000 0.921 819 Q HN 0.369 nan 8.270 nan 0.000 0.446 820 S N -0.568 114.920 115.700 -0.353 0.000 2.561 820 S HA -0.054 3.990 4.470 -0.710 0.000 0.225 820 S C 0.840 175.485 174.600 0.074 0.000 0.977 820 S CA 0.443 58.523 58.200 -0.200 0.000 0.926 820 S CB -0.325 62.615 63.200 -0.434 0.000 0.769 820 S HN 0.731 nan 8.310 nan 0.000 0.533 821 W N -0.455 120.817 121.300 -0.046 0.000 1.262 821 W HA 0.445 4.670 4.660 -0.725 0.000 0.190 821 W C -0.308 176.213 176.519 0.004 0.000 0.745 821 W CA -0.683 56.662 57.345 0.000 0.000 0.841 821 W CB -0.439 29.035 29.460 0.023 0.000 0.861 821 W HN 0.193 nan 8.180 nan 0.000 0.455 822 Q N 0.000 119.635 119.800 -0.276 0.000 2.315 822 Q HA 0.000 3.914 4.340 -0.710 0.000 0.214 822 Q CA 0.000 55.673 55.803 -0.217 0.000 1.022 822 Q CB 0.000 28.480 28.738 -0.430 0.000 1.108 822 Q HN 0.000 nan 8.270 nan 0.000 0.481