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 2ox9_1_C DATA FIRST_RESID 607 DATA SEQUENCE cPPHWKNFTD KcYYFSLEKE IFEDAKLFcE DKSSHLVFIN SREEQQWIKK DATA SEQUENCE HTVGRESHWI GLTDSEQESE WKWLDGSPVD YKNWKAGQPD NWGSGHGPGE DATA SEQUENCE DcAGLIYAGQ WNDFQcDEIN NFIcEKEREA V 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 607 c HA 0.000 nan 4.570 nan 0.000 0.325 607 c C 0.000 174.111 174.090 0.034 0.000 1.270 607 c CA 0.000 56.339 56.329 0.017 0.000 1.963 607 c CB 0.000 42.596 42.510 0.143 0.000 2.134 608 P HA 0.285 nan 4.420 nan 0.000 0.270 608 P C -2.419 175.032 177.300 0.252 0.000 1.223 608 P CA -0.544 62.565 63.100 0.015 0.000 0.785 608 P CB 0.045 31.634 31.700 -0.185 0.000 0.923 609 P HA -0.034 nan 4.420 nan 0.000 0.269 609 P C -0.373 177.213 177.300 0.476 0.000 1.209 609 P CA 0.410 63.654 63.100 0.239 0.000 0.776 609 P CB 0.249 32.025 31.700 0.126 0.000 0.876 610 H N -2.315 116.956 119.070 0.336 0.000 3.636 610 H HA -0.134 4.423 4.556 0.001 0.000 0.179 610 H C -0.736 174.782 175.328 0.317 0.000 0.968 610 H CA 1.342 57.578 56.048 0.313 0.000 1.220 610 H CB -2.077 27.863 29.762 0.296 0.000 1.023 610 H HN 0.421 nan 8.280 nan 0.000 0.366 611 W N 1.633 123.145 121.300 0.352 0.000 2.606 611 W HA 0.598 5.258 4.660 0.000 0.000 0.332 611 W C -0.272 176.435 176.519 0.313 0.000 1.052 611 W CA -0.736 56.814 57.345 0.340 0.000 1.223 611 W CB 0.972 30.573 29.460 0.236 0.000 1.383 611 W HN -0.245 nan 8.180 nan 0.000 0.524 612 K N 2.211 122.972 120.400 0.602 0.000 2.138 612 K HA 0.288 4.608 4.320 0.001 0.000 0.263 612 K C -0.732 176.287 176.600 0.699 0.000 0.965 612 K CA -1.058 55.592 56.287 0.606 0.000 0.868 612 K CB 1.726 34.580 32.500 0.589 0.000 1.083 612 K HN 0.413 nan 8.250 nan 0.000 0.443 613 N N 1.552 120.574 118.700 0.536 0.000 2.430 613 N HA 0.391 5.131 4.740 0.001 0.000 0.292 613 N C -1.744 173.820 175.510 0.091 0.000 1.051 613 N CA -0.422 52.826 53.050 0.331 0.000 0.917 613 N CB 0.512 39.117 38.487 0.197 0.000 1.164 613 N HN 0.398 nan 8.380 nan 0.000 0.484 614 F N 3.814 123.577 119.950 -0.312 0.000 2.573 614 F HA 0.398 4.925 4.527 0.000 0.000 0.316 614 F C 0.808 176.435 175.800 -0.288 0.000 1.148 614 F CA 0.021 57.569 58.000 -0.753 0.000 0.940 614 F CB 1.058 39.064 39.000 -1.656 0.000 1.214 614 F HN 0.740 nan 8.300 nan 0.000 0.448 615 T N 2.724 116.799 114.554 -0.798 0.000 13.928 615 T HA -0.318 4.032 4.350 0.001 0.000 0.416 615 T C 0.732 175.291 174.700 -0.235 0.000 1.443 615 T CA 2.198 63.983 62.100 -0.526 0.000 2.321 615 T CB -1.062 67.465 68.868 -0.568 0.000 2.747 615 T HN 0.911 nan 8.240 nan 0.000 0.336 616 D N 1.393 121.700 120.400 -0.155 0.000 2.388 616 D HA 0.204 4.844 4.640 0.001 0.000 0.221 616 D C 0.219 176.476 176.300 -0.072 0.000 1.133 616 D CA -0.136 53.807 54.000 -0.096 0.000 0.831 616 D CB 0.120 40.869 40.800 -0.085 0.000 0.962 616 D HN 0.294 nan 8.370 nan 0.000 0.502 617 K N 0.055 120.434 120.400 -0.035 0.000 2.208 617 K HA 0.455 4.775 4.320 0.001 0.000 0.247 617 K C -0.670 175.915 176.600 -0.025 0.000 0.953 617 K CA -0.597 55.636 56.287 -0.090 0.000 0.837 617 K CB 2.157 34.569 32.500 -0.146 0.000 1.131 617 K HN 0.036 nan 8.250 nan 0.000 0.431 618 c N 1.913 120.424 118.600 -0.149 0.000 2.379 618 c HA 0.573 5.143 4.570 0.001 0.000 0.323 618 c C -0.881 173.315 174.090 0.178 0.000 1.262 618 c CA -0.843 55.563 56.329 0.129 0.000 1.581 618 c CB -0.430 42.086 42.510 0.010 0.000 2.221 618 c HN 0.617 nan 8.230 nan 0.000 0.497 619 Y N 1.019 121.615 120.300 0.493 0.000 2.409 619 Y HA 0.495 5.046 4.550 0.000 0.000 0.343 619 Y C -0.361 175.541 175.900 0.003 0.000 0.973 619 Y CA -0.779 57.467 58.100 0.243 0.000 1.064 619 Y CB 0.984 39.490 38.460 0.076 0.000 1.207 619 Y HN 0.670 nan 8.280 nan 0.000 0.452 620 Y N 3.624 123.622 120.300 -0.504 0.000 2.334 620 Y HA 0.531 5.081 4.550 0.000 0.000 0.336 620 Y C -1.713 173.809 175.900 -0.630 0.000 0.960 620 Y CA -2.055 55.547 58.100 -0.830 0.000 1.164 620 Y CB 0.381 37.914 38.460 -1.545 0.000 1.155 620 Y HN 0.513 nan 8.280 nan 0.000 0.478 621 F N 5.260 124.750 119.950 -0.765 0.000 2.351 621 F HA 0.261 4.789 4.527 0.000 0.000 0.362 621 F C 0.837 176.015 175.800 -1.038 0.000 1.131 621 F CA -0.656 56.961 58.000 -0.638 0.000 1.187 621 F CB 0.416 39.200 39.000 -0.360 0.000 1.434 621 F HN 0.540 nan 8.300 nan 0.000 0.553 622 S N 2.788 117.777 115.700 -1.186 0.000 2.560 622 S HA 0.108 4.578 4.470 0.001 0.000 0.276 622 S C 0.709 174.921 174.600 -0.647 0.000 1.350 622 S CA -0.334 57.160 58.200 -1.176 0.000 1.024 622 S CB 0.816 63.008 63.200 -1.680 0.000 0.864 622 S HN 0.700 nan 8.310 nan 0.000 0.536 623 L N -0.143 120.819 121.223 -0.435 0.000 2.672 623 L HA 0.318 4.658 4.340 0.001 0.000 0.236 623 L C 0.394 177.116 176.870 -0.246 0.000 1.092 623 L CA -0.025 54.663 54.840 -0.252 0.000 0.887 623 L CB -0.049 41.939 42.059 -0.118 0.000 1.168 623 L HN 0.612 nan 8.230 nan 0.000 0.502 624 E N 1.205 121.213 120.200 -0.320 0.000 2.373 624 E HA 0.170 4.520 4.350 0.001 0.000 0.267 624 E C -0.542 175.948 176.600 -0.182 0.000 1.032 624 E CA 0.336 56.614 56.400 -0.204 0.000 0.889 624 E CB 0.614 30.202 29.700 -0.186 0.000 0.984 624 E HN -0.022 nan 8.360 nan 0.000 0.425 625 K N 2.988 123.367 120.400 -0.035 0.000 2.507 625 K HA 0.323 4.643 4.320 0.001 0.000 0.253 625 K C -0.600 176.071 176.600 0.119 0.000 0.969 625 K CA -0.636 55.654 56.287 0.006 0.000 0.908 625 K CB 1.295 33.761 32.500 -0.057 0.000 1.127 625 K HN 0.343 nan 8.250 nan 0.000 0.437 626 E N 2.170 122.519 120.200 0.249 0.000 2.393 626 E HA 0.415 4.765 4.350 0.001 0.000 0.265 626 E C 0.255 177.076 176.600 0.368 0.000 0.941 626 E CA -0.909 55.627 56.400 0.226 0.000 0.801 626 E CB 1.677 31.460 29.700 0.139 0.000 1.313 626 E HN 0.511 nan 8.360 nan 0.000 0.435 627 I N -2.028 118.713 120.570 0.286 0.000 3.156 627 I HA 0.211 4.381 4.170 0.001 0.000 0.306 627 I C 1.439 177.655 176.117 0.166 0.000 1.048 627 I CA -0.658 60.874 61.300 0.386 0.000 1.207 627 I CB 0.372 38.506 38.000 0.224 0.000 1.456 627 I HN 0.416 nan 8.210 nan 0.000 0.616 628 F N 1.512 121.253 119.950 -0.347 0.000 2.043 628 F HA -0.274 4.253 4.527 0.001 0.000 0.297 628 F C 2.503 178.036 175.800 -0.444 0.000 1.121 628 F CA 2.596 60.033 58.000 -0.939 0.000 1.199 628 F CB -0.260 38.132 39.000 -1.014 0.000 0.968 628 F HN 0.819 nan 8.300 nan 0.000 0.478 629 E N 0.604 120.729 120.200 -0.125 0.000 2.065 629 E HA -0.276 4.075 4.350 0.001 0.000 0.201 629 E C 1.839 178.324 176.600 -0.192 0.000 1.016 629 E CA 2.349 58.679 56.400 -0.117 0.000 0.818 629 E CB -0.632 29.062 29.700 -0.010 0.000 0.749 629 E HN 0.460 nan 8.360 nan 0.000 0.453 630 D N -0.280 120.037 120.400 -0.138 0.000 2.097 630 D HA -0.105 4.535 4.640 0.001 0.000 0.195 630 D C 1.854 178.014 176.300 -0.233 0.000 0.989 630 D CA 1.754 55.687 54.000 -0.112 0.000 0.827 630 D CB -0.695 40.092 40.800 -0.021 0.000 0.966 630 D HN 0.359 nan 8.370 nan 0.000 0.456 631 A N 0.968 123.532 122.820 -0.427 0.000 1.908 631 A HA -0.242 4.078 4.320 0.001 0.000 0.218 631 A C 2.069 179.254 177.584 -0.664 0.000 1.181 631 A CA 2.021 53.517 52.037 -0.903 0.000 0.627 631 A CB -0.581 17.872 19.000 -0.912 0.000 0.818 631 A HN 0.213 nan 8.150 nan 0.000 0.445 632 K N -0.268 119.769 120.400 -0.605 0.000 2.063 632 K HA -0.112 4.208 4.320 0.001 0.000 0.208 632 K C 1.805 178.276 176.600 -0.214 0.000 1.048 632 K CA 1.650 57.674 56.287 -0.439 0.000 0.928 632 K CB -0.320 31.878 32.500 -0.504 0.000 0.713 632 K HN 0.495 nan 8.250 nan 0.000 0.442 633 L N -0.004 121.115 121.223 -0.173 0.000 2.156 633 L HA -0.088 4.253 4.340 0.001 0.000 0.208 633 L C 2.316 179.149 176.870 -0.061 0.000 1.095 633 L CA 0.602 55.388 54.840 -0.090 0.000 0.770 633 L CB -0.424 41.596 42.059 -0.065 0.000 0.914 633 L HN 0.203 nan 8.230 nan 0.000 0.439 634 F N 0.770 120.592 119.950 -0.214 0.000 2.046 634 F HA -0.304 4.223 4.527 0.000 0.000 0.297 634 F C 2.606 178.356 175.800 -0.083 0.000 1.123 634 F CA 1.916 59.828 58.000 -0.146 0.000 1.199 634 F CB -0.399 38.471 39.000 -0.216 0.000 0.972 634 F HN 0.049 nan 8.300 nan 0.000 0.474 635 c N 0.856 119.535 118.600 0.132 0.000 2.429 635 c HA -0.173 4.397 4.570 0.001 0.000 0.277 635 c C 2.584 176.667 174.090 -0.011 0.000 1.262 635 c CA 1.315 57.711 56.329 0.111 0.000 1.733 635 c CB -1.370 41.207 42.510 0.111 0.000 2.010 635 c HN 0.547 nan 8.230 nan 0.000 0.483 636 E N 0.640 120.817 120.200 -0.038 0.000 2.160 636 E HA -0.242 4.108 4.350 0.001 0.000 0.195 636 E C 1.821 178.374 176.600 -0.079 0.000 0.991 636 E CA 1.225 57.600 56.400 -0.040 0.000 0.810 636 E CB -0.356 29.324 29.700 -0.034 0.000 0.742 636 E HN 0.676 nan 8.360 nan 0.000 0.466 637 D N 0.878 121.196 120.400 -0.137 0.000 2.219 637 D HA -0.143 4.497 4.640 0.001 0.000 0.205 637 D C 1.216 177.406 176.300 -0.183 0.000 0.970 637 D CA 0.810 54.704 54.000 -0.176 0.000 0.851 637 D CB 0.261 40.908 40.800 -0.256 0.000 0.943 637 D HN -0.048 nan 8.370 nan 0.000 0.488 638 K N 0.429 120.720 120.400 -0.181 0.000 2.437 638 K HA 0.101 4.421 4.320 0.001 0.000 0.198 638 K C 0.305 176.861 176.600 -0.074 0.000 1.024 638 K CA -0.051 56.176 56.287 -0.100 0.000 1.148 638 K CB 0.391 32.917 32.500 0.045 0.000 0.860 638 K HN -0.077 nan 8.250 nan 0.000 0.515 639 S N 0.636 116.288 115.700 -0.080 0.000 3.749 639 S HA -0.143 4.327 4.470 0.001 0.000 0.348 639 S C 0.116 174.667 174.600 -0.082 0.000 1.045 639 S CA 0.890 59.041 58.200 -0.082 0.000 1.051 639 S CB -1.553 61.579 63.200 -0.113 0.000 0.898 639 S HN 0.657 nan 8.310 nan 0.000 0.472 640 S N -0.072 115.604 115.700 -0.040 0.000 2.794 640 S HA 0.906 5.376 4.470 0.001 0.000 0.299 640 S C -0.878 173.688 174.600 -0.057 0.000 1.179 640 S CA -0.557 57.594 58.200 -0.082 0.000 0.838 640 S CB 1.738 64.977 63.200 0.064 0.000 1.206 640 S HN 0.868 nan 8.310 nan 0.000 0.523 641 H N -1.399 117.613 119.070 -0.097 0.000 2.961 641 H HA 0.657 5.214 4.556 0.001 0.000 0.371 641 H C -0.927 174.314 175.328 -0.144 0.000 1.190 641 H CA -1.169 54.791 56.048 -0.146 0.000 1.138 641 H CB 0.164 29.757 29.762 -0.280 0.000 1.816 641 H HN 0.661 nan 8.280 nan 0.000 0.551 642 L N 2.021 123.321 121.223 0.128 0.000 2.559 642 L HA -0.015 4.325 4.340 0.001 0.000 0.282 642 L C 0.646 177.665 176.870 0.249 0.000 1.232 642 L CA -0.235 54.711 54.840 0.177 0.000 0.885 642 L CB 0.370 42.540 42.059 0.185 0.000 1.131 642 L HN 0.582 nan 8.230 nan 0.000 0.498 643 V N 5.693 125.721 119.914 0.190 0.000 2.752 643 V HA -0.132 3.989 4.120 0.001 0.000 0.306 643 V C -0.046 176.268 176.094 0.367 0.000 1.099 643 V CA 0.764 63.170 62.300 0.176 0.000 1.240 643 V CB -0.144 31.811 31.823 0.220 0.000 0.887 643 V HN 0.393 nan 8.190 nan 0.000 0.499 644 F N 7.089 127.027 119.950 -0.020 0.000 2.375 644 F HA 0.492 5.019 4.527 0.001 0.000 0.361 644 F C 0.371 175.803 175.800 -0.614 0.000 1.117 644 F CA -0.941 56.598 58.000 -0.768 0.000 1.037 644 F CB 1.283 39.871 39.000 -0.687 0.000 1.192 644 F HN 0.308 nan 8.300 nan 0.000 0.452 645 I N 4.078 124.348 120.570 -0.501 0.000 2.291 645 I HA 0.130 4.300 4.170 0.001 0.000 0.292 645 I C -0.187 176.060 176.117 0.217 0.000 1.064 645 I CA -0.068 61.304 61.300 0.120 0.000 1.269 645 I CB 0.598 38.922 38.000 0.540 0.000 1.418 645 I HN 0.612 nan 8.210 nan 0.000 0.485 646 N N 3.635 122.398 118.700 0.105 0.000 2.214 646 N HA 0.075 4.815 4.740 0.001 0.000 0.214 646 N C -0.355 175.173 175.510 0.029 0.000 1.132 646 N CA -0.267 52.868 53.050 0.141 0.000 0.856 646 N CB 0.601 39.116 38.487 0.045 0.000 1.020 646 N HN 0.632 nan 8.380 nan 0.000 0.509 647 S N -0.998 114.556 115.700 -0.243 0.000 2.595 647 S HA 0.252 4.723 4.470 0.001 0.000 0.270 647 S C 0.536 174.643 174.600 -0.822 0.000 1.145 647 S CA -1.126 56.746 58.200 -0.548 0.000 0.825 647 S CB 1.334 64.436 63.200 -0.163 0.000 1.107 647 S HN 0.211 nan 8.310 nan 0.000 0.461 648 R N 0.807 120.882 120.500 -0.709 0.000 2.096 648 R HA -0.020 4.320 4.340 0.001 0.000 0.235 648 R C 1.172 177.397 176.300 -0.124 0.000 1.127 648 R CA 1.862 57.745 56.100 -0.362 0.000 0.968 648 R CB -0.774 29.451 30.300 -0.125 0.000 0.861 648 R HN 0.696 nan 8.270 nan 0.000 0.440 649 E N 1.033 121.201 120.200 -0.053 0.000 2.106 649 E HA -0.172 4.178 4.350 0.001 0.000 0.192 649 E C 1.887 178.516 176.600 0.048 0.000 0.984 649 E CA 1.446 57.899 56.400 0.089 0.000 0.806 649 E CB -0.015 29.802 29.700 0.195 0.000 0.750 649 E HN 0.539 nan 8.360 nan 0.000 0.458 650 E N 0.263 120.462 120.200 -0.002 0.000 2.072 650 E HA -0.248 4.103 4.350 0.001 0.000 0.190 650 E C 2.060 178.598 176.600 -0.105 0.000 0.982 650 E CA 0.878 57.180 56.400 -0.162 0.000 0.803 650 E CB 0.123 29.855 29.700 0.054 0.000 0.755 650 E HN 0.049 nan 8.360 nan 0.000 0.453 651 Q N 0.567 120.371 119.800 0.007 0.000 2.002 651 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 651 Q C 2.164 178.202 176.000 0.063 0.000 0.988 651 Q CA 1.948 57.828 55.803 0.129 0.000 0.843 651 Q CB -0.192 28.682 28.738 0.226 0.000 0.908 651 Q HN 0.220 nan 8.270 nan 0.000 0.420 652 Q N -1.007 118.810 119.800 0.029 0.000 2.061 652 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 652 Q C 1.870 177.871 176.000 0.001 0.000 0.984 652 Q CA 1.686 57.500 55.803 0.018 0.000 0.846 652 Q CB -0.737 28.022 28.738 0.036 0.000 0.902 652 Q HN 0.608 nan 8.270 nan 0.000 0.421 653 W N 1.014 122.165 121.300 -0.249 0.000 2.465 653 W HA -0.074 4.586 4.660 0.000 0.000 0.268 653 W C 1.671 178.047 176.519 -0.239 0.000 1.242 653 W CA 0.825 57.981 57.345 -0.316 0.000 1.248 653 W CB -0.085 28.882 29.460 -0.821 0.000 1.118 653 W HN 0.038 nan 8.180 nan 0.000 0.587 654 I N 0.383 120.889 120.570 -0.106 0.000 2.339 654 I HA -0.236 3.934 4.170 0.001 0.000 0.245 654 I C 2.548 178.562 176.117 -0.171 0.000 1.096 654 I CA 1.306 62.543 61.300 -0.105 0.000 1.408 654 I CB -0.715 37.333 38.000 0.079 0.000 1.092 654 I HN -0.196 nan 8.210 nan 0.000 0.423 655 K N 1.814 122.156 120.400 -0.095 0.000 2.228 655 K HA -0.288 4.033 4.320 0.001 0.000 0.205 655 K C 2.106 178.580 176.600 -0.210 0.000 1.045 655 K CA 1.708 57.928 56.287 -0.111 0.000 0.931 655 K CB -0.072 32.390 32.500 -0.062 0.000 0.727 655 K HN 0.171 nan 8.250 nan 0.000 0.458 656 K N -0.357 119.877 120.400 -0.276 0.000 2.097 656 K HA -0.153 4.167 4.320 0.001 0.000 0.205 656 K C 1.010 177.249 176.600 -0.601 0.000 1.050 656 K CA 1.633 57.681 56.287 -0.398 0.000 0.938 656 K CB 0.003 32.234 32.500 -0.449 0.000 0.718 656 K HN 0.340 nan 8.250 nan 0.000 0.442 657 H N -1.272 117.324 119.070 -0.790 0.000 2.529 657 H HA 0.085 4.641 4.556 0.000 0.000 0.277 657 H C 0.432 175.264 175.328 -0.828 0.000 1.004 657 H CA 0.985 56.445 56.048 -0.980 0.000 1.167 657 H CB 0.846 29.541 29.762 -1.779 0.000 1.445 657 H HN 0.260 nan 8.280 nan 0.000 0.554 658 T N -2.786 111.476 114.554 -0.486 0.000 3.231 658 T HA 0.165 4.515 4.350 0.001 0.000 0.292 658 T C 0.461 175.048 174.700 -0.188 0.000 1.001 658 T CA -0.352 61.507 62.100 -0.402 0.000 0.920 658 T CB -0.717 67.848 68.868 -0.505 0.000 1.140 658 T HN 0.084 nan 8.240 nan 0.000 0.525 659 V N 2.553 122.352 119.914 -0.193 0.000 2.992 659 V HA 0.294 4.415 4.120 0.001 0.000 0.294 659 V C 1.330 177.408 176.094 -0.026 0.000 1.254 659 V CA 0.796 63.032 62.300 -0.108 0.000 1.359 659 V CB -0.296 31.446 31.823 -0.135 0.000 0.914 659 V HN 0.828 nan 8.190 nan 0.000 0.519 660 G N 6.425 115.252 108.800 0.045 0.000 2.851 660 G HA2 -0.148 3.812 3.960 0.001 0.000 0.313 660 G HA3 -0.148 3.812 3.960 0.001 0.000 0.313 660 G C 0.393 175.315 174.900 0.037 0.000 0.375 660 G CA 1.127 46.284 45.100 0.094 0.000 1.254 660 G HN 1.019 nan 8.290 nan 0.000 0.220 661 R N 1.032 121.560 120.500 0.047 0.000 2.818 661 R HA 0.343 4.683 4.340 0.001 0.000 0.098 661 R C -0.270 176.045 176.300 0.025 0.000 0.924 661 R CA -0.608 55.505 56.100 0.023 0.000 0.742 661 R CB 0.329 30.643 30.300 0.024 0.000 0.639 661 R HN 0.391 nan 8.270 nan 0.000 0.355 662 E N 0.519 120.734 120.200 0.025 0.000 2.259 662 E HA 0.432 4.782 4.350 0.001 0.000 0.257 662 E C -1.062 175.537 176.600 -0.002 0.000 0.998 662 E CA -0.597 55.772 56.400 -0.051 0.000 0.866 662 E CB 1.478 31.070 29.700 -0.179 0.000 1.220 662 E HN 0.100 nan 8.360 nan 0.000 0.415 663 S N 0.222 115.851 115.700 -0.119 0.000 2.562 663 S HA 0.369 4.840 4.470 0.001 0.000 0.275 663 S C -0.914 173.514 174.600 -0.286 0.000 1.281 663 S CA -0.577 57.566 58.200 -0.095 0.000 1.045 663 S CB 0.147 63.200 63.200 -0.246 0.000 0.962 663 S HN 0.334 nan 8.310 nan 0.000 0.503 664 H N 0.005 118.987 119.070 -0.146 0.000 2.505 664 H HA 0.303 4.859 4.556 0.001 0.000 0.338 664 H C -0.848 174.507 175.328 0.046 0.000 1.057 664 H CA -0.589 55.414 56.048 -0.075 0.000 1.202 664 H CB 0.505 30.293 29.762 0.043 0.000 1.466 664 H HN 0.645 nan 8.280 nan 0.000 0.499 665 W N 4.554 125.952 121.300 0.163 0.000 2.170 665 W HA 0.238 4.898 4.660 0.000 0.000 0.342 665 W C 0.422 177.100 176.519 0.264 0.000 1.294 665 W CA -0.359 57.115 57.345 0.214 0.000 1.246 665 W CB 0.463 30.056 29.460 0.221 0.000 1.156 665 W HN 0.468 nan 8.180 nan 0.000 0.572 666 I N -0.214 120.720 120.570 0.607 0.000 2.934 666 I HA 0.666 4.837 4.170 0.001 0.000 0.306 666 I C 0.643 177.117 176.117 0.596 0.000 1.110 666 I CA -1.389 60.196 61.300 0.475 0.000 1.019 666 I CB 1.896 40.059 38.000 0.271 0.000 1.227 666 I HN 0.509 nan 8.210 nan 0.000 0.434 667 G N 4.012 113.237 108.800 0.709 0.000 3.180 667 G HA2 0.383 4.344 3.960 0.001 0.000 0.252 667 G HA3 0.383 4.344 3.960 0.001 0.000 0.252 667 G C -0.654 174.659 174.900 0.687 0.000 0.871 667 G CA 0.119 45.701 45.100 0.803 0.000 1.979 667 G HN 0.437 nan 8.290 nan 0.000 0.624 668 L N 1.449 122.902 121.223 0.383 0.000 2.410 668 L HA 0.810 5.150 4.340 0.001 0.000 0.270 668 L C -0.067 176.927 176.870 0.206 0.000 0.983 668 L CA -0.278 54.578 54.840 0.026 0.000 0.822 668 L CB 2.524 44.305 42.059 -0.463 0.000 1.285 668 L HN 0.205 nan 8.230 nan 0.000 0.409 669 T N -0.355 114.211 114.554 0.020 0.000 2.853 669 T HA 0.503 4.853 4.350 0.001 0.000 0.311 669 T C -0.857 173.354 174.700 -0.816 0.000 1.307 669 T CA -0.239 61.615 62.100 -0.410 0.000 1.019 669 T CB 1.719 70.331 68.868 -0.427 0.000 1.264 669 T HN 0.659 nan 8.240 nan 0.000 0.497 670 D N 0.289 119.883 120.400 -1.345 0.000 2.673 670 D HA 0.116 4.756 4.640 0.001 0.000 0.278 670 D C 1.342 177.263 176.300 -0.633 0.000 1.393 670 D CA 0.117 53.442 54.000 -1.125 0.000 0.805 670 D CB 0.015 39.728 40.800 -1.812 0.000 1.110 670 D HN 0.494 nan 8.370 nan 0.000 0.476 671 S N 0.478 115.886 115.700 -0.486 0.000 2.368 671 S HA -0.240 4.230 4.470 0.001 0.000 0.224 671 S C 1.862 176.330 174.600 -0.221 0.000 1.029 671 S CA 1.167 59.182 58.200 -0.307 0.000 0.988 671 S CB -0.356 62.691 63.200 -0.255 0.000 0.838 671 S HN 0.349 nan 8.310 nan 0.000 0.462 672 E N 1.345 121.423 120.200 -0.203 0.000 2.070 672 E HA -0.206 4.144 4.350 0.001 0.000 0.197 672 E C 0.997 177.517 176.600 -0.133 0.000 1.004 672 E CA 1.246 57.562 56.400 -0.140 0.000 0.805 672 E CB 0.029 29.658 29.700 -0.118 0.000 0.744 672 E HN 0.712 nan 8.360 nan 0.000 0.451 673 Q N 0.538 120.238 119.800 -0.166 0.000 2.483 673 Q HA 0.105 4.445 4.340 0.001 0.000 0.245 673 Q C -1.628 174.266 176.000 -0.176 0.000 0.902 673 Q CA -0.543 55.179 55.803 -0.135 0.000 0.767 673 Q CB 1.408 30.089 28.738 -0.095 0.000 1.341 673 Q HN -0.001 nan 8.270 nan 0.000 0.453 674 E N 1.490 121.593 120.200 -0.162 0.000 2.568 674 E HA -0.048 4.302 4.350 0.001 0.000 0.262 674 E C -0.199 176.337 176.600 -0.107 0.000 0.961 674 E CA 1.949 58.250 56.400 -0.164 0.000 0.945 674 E CB 0.287 29.925 29.700 -0.104 0.000 0.924 674 E HN 0.799 nan 8.360 nan 0.000 0.467 675 S N 1.653 117.304 115.700 -0.080 0.000 2.000 675 S HA -0.264 4.206 4.470 0.001 0.000 0.243 675 S C 0.154 174.827 174.600 0.121 0.000 1.092 675 S CA 1.105 59.345 58.200 0.066 0.000 1.426 675 S CB -1.182 62.037 63.200 0.031 0.000 1.779 675 S HN 0.724 nan 8.310 nan 0.000 0.565 676 E N 0.639 120.818 120.200 -0.035 0.000 2.028 676 E HA 0.319 4.669 4.350 0.001 0.000 0.266 676 E C -1.044 175.509 176.600 -0.077 0.000 0.962 676 E CA -0.546 55.861 56.400 0.010 0.000 0.784 676 E CB 0.418 30.099 29.700 -0.031 0.000 1.114 676 E HN 0.344 nan 8.360 nan 0.000 0.414 677 W N 3.783 125.087 121.300 0.005 0.000 2.315 677 W HA 0.332 4.992 4.660 0.001 0.000 0.316 677 W C 0.094 176.536 176.519 -0.128 0.000 1.211 677 W CA -0.370 56.959 57.345 -0.026 0.000 1.201 677 W CB 0.924 30.450 29.460 0.111 0.000 1.184 677 W HN 0.242 nan 8.180 nan 0.000 0.544 678 K N 1.838 122.205 120.400 -0.053 0.000 2.502 678 K HA 0.342 4.662 4.320 0.001 0.000 0.257 678 K C -1.048 175.399 176.600 -0.255 0.000 0.938 678 K CA -0.985 55.212 56.287 -0.150 0.000 0.819 678 K CB 1.807 34.265 32.500 -0.071 0.000 1.333 678 K HN 0.338 nan 8.250 nan 0.000 0.434 679 W N 2.316 123.538 121.300 -0.130 0.000 2.079 679 W HA 0.089 4.749 4.660 0.001 0.000 0.354 679 W C 1.545 177.874 176.519 -0.316 0.000 1.302 679 W CA -0.453 56.669 57.345 -0.371 0.000 1.281 679 W CB 0.188 29.104 29.460 -0.907 0.000 1.165 679 W HN 0.505 nan 8.180 nan 0.000 0.603 680 L N 1.148 122.393 121.223 0.036 0.000 2.081 680 L HA -0.247 4.093 4.340 0.001 0.000 0.212 680 L C 1.949 178.880 176.870 0.101 0.000 1.080 680 L CA 1.514 56.459 54.840 0.173 0.000 0.754 680 L CB -0.707 41.605 42.059 0.422 0.000 0.893 680 L HN 0.533 nan 8.230 nan 0.000 0.433 681 D N -0.629 119.782 120.400 0.017 0.000 2.324 681 D HA 0.034 4.675 4.640 0.001 0.000 0.235 681 D C 1.422 177.730 176.300 0.014 0.000 1.095 681 D CA 0.768 54.802 54.000 0.056 0.000 0.871 681 D CB 0.143 41.010 40.800 0.112 0.000 0.906 681 D HN 0.336 nan 8.370 nan 0.000 0.522 682 G N -0.332 108.466 108.800 -0.004 0.000 2.253 682 G HA2 -0.301 3.659 3.960 0.001 0.000 0.251 682 G HA3 -0.301 3.659 3.960 0.001 0.000 0.251 682 G C 0.492 175.406 174.900 0.023 0.000 0.998 682 G CA 0.180 45.285 45.100 0.007 0.000 0.621 682 G HN 0.440 nan 8.290 nan 0.000 0.524 683 S N 2.833 118.554 115.700 0.035 0.000 2.558 683 S HA 0.371 4.841 4.470 0.001 0.000 0.293 683 S C -1.810 172.887 174.600 0.161 0.000 1.292 683 S CA 0.095 58.361 58.200 0.111 0.000 1.063 683 S CB 1.028 64.308 63.200 0.133 0.000 0.831 683 S HN 0.361 nan 8.310 nan 0.000 0.499 684 P HA 0.169 nan 4.420 nan 0.000 0.274 684 P C -0.933 176.488 177.300 0.202 0.000 1.231 684 P CA -0.551 62.625 63.100 0.127 0.000 0.790 684 P CB 0.435 32.202 31.700 0.112 0.000 0.951 685 V N 3.350 123.339 119.914 0.125 0.000 2.381 685 V HA -0.017 4.104 4.120 0.001 0.000 0.257 685 V C 1.306 177.557 176.094 0.263 0.000 1.057 685 V CA 0.633 63.048 62.300 0.191 0.000 1.013 685 V CB -0.168 31.695 31.823 0.067 0.000 1.069 685 V HN 0.685 nan 8.190 nan 0.000 0.484 686 D N 4.144 124.757 120.400 0.355 0.000 2.129 686 D HA -0.124 4.516 4.640 0.001 0.000 0.220 686 D C 0.648 177.118 176.300 0.284 0.000 0.988 686 D CA 0.530 54.697 54.000 0.278 0.000 0.904 686 D CB 0.095 41.061 40.800 0.275 0.000 1.018 686 D HN 0.423 nan 8.370 nan 0.000 0.444 687 Y N 1.772 122.216 120.300 0.240 0.000 2.511 687 Y HA 0.217 4.767 4.550 0.001 0.000 0.332 687 Y C -0.019 175.967 175.900 0.143 0.000 1.177 687 Y CA 0.245 58.446 58.100 0.169 0.000 1.422 687 Y CB 0.430 39.006 38.460 0.192 0.000 1.271 687 Y HN -0.114 nan 8.280 nan 0.000 0.550 688 K N 3.438 123.339 120.400 -0.831 0.000 2.395 688 K HA 0.370 4.690 4.320 0.001 0.000 0.245 688 K C -0.846 174.724 176.600 -1.716 0.000 1.017 688 K CA -1.163 54.494 56.287 -1.049 0.000 0.852 688 K CB 1.729 33.960 32.500 -0.448 0.000 1.311 688 K HN 0.585 nan 8.250 nan 0.000 0.452 689 N N 0.449 117.986 118.700 -1.938 0.000 2.471 689 N HA 0.107 4.847 4.740 0.001 0.000 0.253 689 N C -1.973 172.913 175.510 -1.040 0.000 1.451 689 N CA -0.361 51.765 53.050 -1.540 0.000 1.068 689 N CB 0.231 37.625 38.487 -1.822 0.000 1.396 689 N HN 0.458 nan 8.380 nan 0.000 0.524 690 W N 2.562 123.528 121.300 -0.557 0.000 2.308 690 W HA 0.215 4.876 4.660 0.001 0.000 0.324 690 W C 1.207 177.608 176.519 -0.197 0.000 1.387 690 W CA -0.454 56.749 57.345 -0.236 0.000 1.250 690 W CB 0.561 29.900 29.460 -0.202 0.000 1.257 690 W HN -0.039 nan 8.180 nan 0.000 0.554 691 K N 3.241 123.730 120.400 0.148 0.000 2.469 691 K HA 0.246 4.566 4.320 0.001 0.000 0.274 691 K C 0.396 177.017 176.600 0.034 0.000 0.983 691 K CA -0.307 56.011 56.287 0.053 0.000 0.974 691 K CB 0.478 33.015 32.500 0.062 0.000 0.913 691 K HN 0.586 nan 8.250 nan 0.000 0.493 692 A N 2.384 125.201 122.820 -0.004 0.000 2.567 692 A HA 0.283 4.604 4.320 0.001 0.000 0.240 692 A C 1.200 178.760 177.584 -0.040 0.000 1.053 692 A CA 0.911 52.935 52.037 -0.022 0.000 0.755 692 A CB -0.752 18.232 19.000 -0.026 0.000 0.978 692 A HN 1.156 nan 8.150 nan 0.000 0.507 693 G N 0.926 109.689 108.800 -0.062 0.000 2.217 693 G HA2 -0.180 3.780 3.960 0.001 0.000 0.246 693 G HA3 -0.180 3.780 3.960 0.001 0.000 0.246 693 G C 0.170 174.991 174.900 -0.131 0.000 0.990 693 G CA 0.435 45.483 45.100 -0.087 0.000 0.627 693 G HN 0.894 nan 8.290 nan 0.000 0.522 694 Q N 0.820 120.534 119.800 -0.144 0.000 2.257 694 Q HA 0.529 4.869 4.340 0.001 0.000 0.262 694 Q C -2.501 173.138 176.000 -0.602 0.000 0.997 694 Q CA -1.903 53.742 55.803 -0.264 0.000 0.873 694 Q CB 2.036 30.721 28.738 -0.089 0.000 1.312 694 Q HN 0.340 nan 8.270 nan 0.000 0.450 695 P HA 0.053 nan 4.420 nan 0.000 0.276 695 P C -0.298 176.812 177.300 -0.317 0.000 1.243 695 P CA -0.098 62.538 63.100 -0.774 0.000 0.768 695 P CB 0.779 31.825 31.700 -1.090 0.000 0.856 696 D N 1.923 122.222 120.400 -0.167 0.000 2.354 696 D HA -0.093 4.547 4.640 0.001 0.000 0.209 696 D C 0.509 176.853 176.300 0.074 0.000 1.015 696 D CA -0.203 53.772 54.000 -0.042 0.000 0.867 696 D CB -0.929 39.842 40.800 -0.049 0.000 0.933 696 D HN 0.255 nan 8.370 nan 0.000 0.520 697 N N 0.563 119.315 118.700 0.087 0.000 2.705 697 N HA -0.220 4.520 4.740 0.001 0.000 0.255 697 N C -0.744 174.880 175.510 0.190 0.000 1.008 697 N CA 0.307 53.434 53.050 0.129 0.000 0.742 697 N CB -1.593 36.937 38.487 0.072 0.000 0.906 697 N HN 0.539 nan 8.380 nan 0.000 0.541 698 W N 0.431 121.721 121.300 -0.017 0.000 2.314 698 W HA 0.217 4.878 4.660 0.001 0.000 0.339 698 W C 1.408 177.923 176.519 -0.006 0.000 1.293 698 W CA 0.637 57.977 57.345 -0.009 0.000 1.288 698 W CB 0.084 29.540 29.460 -0.006 0.000 1.186 698 W HN 0.629 nan 8.180 nan 0.000 0.566 699 G N 2.351 110.807 108.800 -0.574 0.000 2.166 699 G HA2 -0.414 3.546 3.960 0.001 0.000 0.260 699 G HA3 -0.414 3.546 3.960 0.001 0.000 0.260 699 G C 0.955 175.616 174.900 -0.397 0.000 0.986 699 G CA 0.713 45.504 45.100 -0.516 0.000 0.683 699 G HN 1.004 nan 8.290 nan 0.000 0.527 700 S N -0.443 115.115 115.700 -0.238 0.000 2.584 700 S HA 0.160 4.630 4.470 0.001 0.000 0.240 700 S C 2.418 176.898 174.600 -0.200 0.000 0.975 700 S CA 1.200 59.275 58.200 -0.208 0.000 0.949 700 S CB -0.402 62.744 63.200 -0.089 0.000 0.761 700 S HN 1.540 nan 8.310 nan 0.000 0.536 701 G N 2.471 111.175 108.800 -0.160 0.000 2.469 701 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 701 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 701 G C 1.446 176.356 174.900 0.017 0.000 1.150 701 G CA 1.304 46.387 45.100 -0.028 0.000 0.763 701 G HN 0.843 nan 8.290 nan 0.000 0.561 702 H N -0.198 118.825 119.070 -0.079 0.000 2.334 702 H HA 0.257 4.813 4.556 0.001 0.000 0.307 702 H C 1.939 177.240 175.328 -0.045 0.000 1.092 702 H CA 0.374 56.388 56.048 -0.057 0.000 1.567 702 H CB -0.917 28.810 29.762 -0.059 0.000 1.505 702 H HN 0.227 nan 8.280 nan 0.000 0.637 703 G N 1.791 110.315 108.800 -0.460 0.000 2.479 703 G HA2 0.113 4.073 3.960 0.001 0.000 0.275 703 G HA3 0.113 4.073 3.960 0.001 0.000 0.275 703 G C -1.194 173.584 174.900 -0.203 0.000 1.421 703 G CA -0.191 44.772 45.100 -0.229 0.000 1.059 703 G HN 0.390 nan 8.290 nan 0.000 0.535 704 P HA 0.133 nan 4.420 nan 0.000 0.245 704 P C 1.152 178.389 177.300 -0.105 0.000 1.212 704 P CA 1.158 64.195 63.100 -0.106 0.000 0.774 704 P CB -0.042 31.608 31.700 -0.083 0.000 0.999 705 G N 1.345 110.062 108.800 -0.139 0.000 2.509 705 G HA2 -0.227 3.733 3.960 0.001 0.000 0.259 705 G HA3 -0.227 3.733 3.960 0.001 0.000 0.259 705 G C -0.895 174.012 174.900 0.011 0.000 1.169 705 G CA -0.372 44.678 45.100 -0.084 0.000 0.953 705 G HN 0.359 nan 8.290 nan 0.000 0.563 706 E N 1.209 121.461 120.200 0.086 0.000 2.145 706 E HA 0.497 4.847 4.350 0.001 0.000 0.262 706 E C -0.993 175.720 176.600 0.188 0.000 0.883 706 E CA -0.515 55.996 56.400 0.184 0.000 0.748 706 E CB 1.450 31.302 29.700 0.254 0.000 1.140 706 E HN 0.397 nan 8.360 nan 0.000 0.417 707 D N 1.582 122.029 120.400 0.078 0.000 2.513 707 D HA 0.137 4.777 4.640 0.001 0.000 0.222 707 D C -0.589 175.584 176.300 -0.212 0.000 1.210 707 D CA 0.067 53.966 54.000 -0.169 0.000 0.825 707 D CB 0.408 41.033 40.800 -0.291 0.000 1.037 707 D HN 0.216 nan 8.370 nan 0.000 0.506 708 c N 1.444 120.115 118.600 0.118 0.000 2.396 708 c HA 0.839 5.409 4.570 0.001 0.000 0.321 708 c C 0.479 174.945 174.090 0.627 0.000 1.233 708 c CA -0.977 55.340 56.329 -0.020 0.000 1.440 708 c CB 0.931 43.066 42.510 -0.626 0.000 2.110 708 c HN 0.325 nan 8.230 nan 0.000 0.473 709 A N 2.501 125.711 122.820 0.651 0.000 2.293 709 A HA 0.951 5.271 4.320 0.001 0.000 0.302 709 A C 0.199 178.172 177.584 0.648 0.000 1.119 709 A CA -0.006 52.389 52.037 0.595 0.000 0.823 709 A CB 0.676 19.755 19.000 0.130 0.000 1.097 709 A HN 1.322 nan 8.150 nan 0.000 0.491 710 G N -0.309 108.856 108.800 0.609 0.000 2.692 710 G HA2 0.533 4.493 3.960 0.001 0.000 0.291 710 G HA3 0.533 4.493 3.960 0.001 0.000 0.291 710 G C -1.215 173.930 174.900 0.408 0.000 1.423 710 G CA -0.816 44.544 45.100 0.435 0.000 0.843 710 G HN 0.692 nan 8.290 nan 0.000 0.486 711 L N 1.363 122.758 121.223 0.287 0.000 2.326 711 L HA 0.538 4.878 4.340 0.001 0.000 0.278 711 L C 0.741 177.811 176.870 0.333 0.000 1.092 711 L CA -0.506 54.523 54.840 0.316 0.000 0.810 711 L CB 0.971 43.181 42.059 0.252 0.000 1.153 711 L HN 0.641 nan 8.230 nan 0.000 0.439 712 I N -0.389 120.381 120.570 0.332 0.000 4.442 712 I HA 0.409 4.579 4.170 0.001 0.000 0.209 712 I C -0.397 175.876 176.117 0.260 0.000 1.016 712 I CA -0.866 60.616 61.300 0.303 0.000 1.579 712 I CB 0.417 38.592 38.000 0.291 0.000 1.300 712 I HN 0.242 nan 8.210 nan 0.000 0.409 713 Y N 1.842 122.200 120.300 0.096 0.000 2.597 713 Y HA 0.314 4.864 4.550 0.000 0.000 0.336 713 Y C 1.079 177.009 175.900 0.049 0.000 1.216 713 Y CA 0.368 58.500 58.100 0.054 0.000 1.463 713 Y CB 0.304 38.782 38.460 0.029 0.000 1.303 713 Y HN 0.750 nan 8.280 nan 0.000 0.576 714 A N 3.212 125.720 122.820 -0.520 0.000 3.132 714 A HA -0.174 4.146 4.320 0.001 0.000 0.266 714 A C 1.746 179.234 177.584 -0.160 0.000 1.216 714 A CA 1.664 53.412 52.037 -0.483 0.000 0.985 714 A CB -2.356 16.281 19.000 -0.604 0.000 1.102 714 A HN 2.550 nan 8.150 nan 0.000 0.833 715 G N -2.282 106.502 108.800 -0.026 0.000 2.148 715 G HA2 -0.283 3.677 3.960 0.001 0.000 0.254 715 G HA3 -0.283 3.677 3.960 0.001 0.000 0.254 715 G C 0.049 175.051 174.900 0.170 0.000 0.981 715 G CA 1.071 46.221 45.100 0.084 0.000 0.670 715 G HN 1.296 nan 8.290 nan 0.000 0.528 716 Q N -1.445 118.423 119.800 0.112 0.000 2.500 716 Q HA 0.400 4.740 4.340 0.001 0.000 0.215 716 Q C -0.070 176.157 176.000 0.379 0.000 1.062 716 Q CA -0.013 55.852 55.803 0.103 0.000 0.996 716 Q CB 0.608 29.367 28.738 0.036 0.000 1.239 716 Q HN 0.354 nan 8.270 nan 0.000 0.578 717 W N 1.204 122.503 121.300 -0.002 0.000 2.520 717 W HA 0.390 5.050 4.660 0.000 0.000 0.323 717 W C -0.075 176.552 176.519 0.180 0.000 1.062 717 W CA -0.829 56.509 57.345 -0.011 0.000 1.215 717 W CB 0.418 29.605 29.460 -0.456 0.000 1.340 717 W HN 0.560 nan 8.180 nan 0.000 0.516 718 N N 2.017 120.983 118.700 0.443 0.000 2.260 718 N HA 0.227 4.968 4.740 0.001 0.000 0.293 718 N C -1.606 174.066 175.510 0.270 0.000 1.058 718 N CA -0.514 52.668 53.050 0.219 0.000 0.824 718 N CB 1.524 39.902 38.487 -0.182 0.000 1.551 718 N HN 0.317 nan 8.380 nan 0.000 0.475 719 D N 2.246 122.774 120.400 0.214 0.000 2.280 719 D HA 0.263 4.903 4.640 0.001 0.000 0.243 719 D C -0.624 175.822 176.300 0.244 0.000 1.129 719 D CA -0.010 54.229 54.000 0.397 0.000 0.848 719 D CB 0.211 41.227 40.800 0.360 0.000 1.107 719 D HN 0.253 nan 8.370 nan 0.000 0.471 720 F N -0.225 119.975 119.950 0.417 0.000 2.525 720 F HA 0.323 4.850 4.527 0.001 0.000 0.346 720 F C 1.132 177.151 175.800 0.365 0.000 1.072 720 F CA -1.267 56.956 58.000 0.371 0.000 1.033 720 F CB 0.659 39.879 39.000 0.368 0.000 1.324 720 F HN 0.227 nan 8.300 nan 0.000 0.491 721 Q N -0.004 120.124 119.800 0.548 0.000 2.313 721 Q HA 0.134 4.475 4.340 0.001 0.000 0.266 721 Q C 0.469 176.728 176.000 0.432 0.000 0.989 721 Q CA -0.303 55.717 55.803 0.361 0.000 0.890 721 Q CB 0.928 29.841 28.738 0.292 0.000 1.200 721 Q HN 0.895 nan 8.270 nan 0.000 0.396 722 c N 2.984 121.720 118.600 0.227 0.000 2.419 722 c HA -0.139 4.431 4.570 0.001 0.000 0.283 722 c C 1.306 175.526 174.090 0.217 0.000 1.373 722 c CA 0.977 57.365 56.329 0.098 0.000 1.781 722 c CB -1.244 41.198 42.510 -0.112 0.000 1.886 722 c HN 0.946 nan 8.230 nan 0.000 0.520 723 D N 0.045 120.589 120.400 0.240 0.000 2.339 723 D HA 0.075 4.715 4.640 0.001 0.000 0.217 723 D C 0.523 176.998 176.300 0.293 0.000 1.050 723 D CA 0.031 54.167 54.000 0.227 0.000 0.856 723 D CB -0.241 40.650 40.800 0.152 0.000 0.922 723 D HN 0.339 nan 8.370 nan 0.000 0.518 724 E N 0.438 120.882 120.200 0.407 0.000 2.390 724 E HA 0.233 4.583 4.350 0.001 0.000 0.261 724 E C -0.450 176.340 176.600 0.316 0.000 1.076 724 E CA -0.323 56.271 56.400 0.323 0.000 0.905 724 E CB 0.654 30.546 29.700 0.321 0.000 0.984 724 E HN 0.200 nan 8.360 nan 0.000 0.427 725 I N 3.550 124.191 120.570 0.118 0.000 2.353 725 I HA 0.305 4.475 4.170 0.001 0.000 0.293 725 I C -0.134 175.862 176.117 -0.201 0.000 0.992 725 I CA -0.238 61.096 61.300 0.057 0.000 1.268 725 I CB 0.885 38.912 38.000 0.045 0.000 1.387 725 I HN 0.569 nan 8.210 nan 0.000 0.478 726 N N 3.529 122.046 118.700 -0.305 0.000 2.710 726 N HA 0.284 5.024 4.740 0.001 0.000 0.257 726 N C -1.195 174.075 175.510 -0.400 0.000 1.327 726 N CA -0.871 51.810 53.050 -0.616 0.000 0.861 726 N CB 1.330 38.972 38.487 -1.409 0.000 1.532 726 N HN 0.452 nan 8.380 nan 0.000 0.499 727 N N -0.140 118.245 118.700 -0.525 0.000 2.322 727 N HA 0.570 5.310 4.740 0.001 0.000 0.270 727 N C -1.270 174.040 175.510 -0.334 0.000 1.286 727 N CA 0.181 52.886 53.050 -0.576 0.000 0.948 727 N CB 0.407 38.308 38.487 -0.976 0.000 1.164 727 N HN 0.402 nan 8.380 nan 0.000 0.551 728 F N -2.608 117.232 119.950 -0.184 0.000 2.741 728 F HA 0.641 5.168 4.527 0.001 0.000 0.313 728 F C -1.631 174.216 175.800 0.080 0.000 1.153 728 F CA -1.194 56.848 58.000 0.070 0.000 0.931 728 F CB 0.921 40.019 39.000 0.163 0.000 1.335 728 F HN 0.123 nan 8.300 nan 0.000 0.460 729 I N 1.745 122.522 120.570 0.345 0.000 2.436 729 I HA 0.497 4.667 4.170 0.001 0.000 0.289 729 I C -1.089 175.125 176.117 0.162 0.000 1.010 729 I CA -0.697 60.640 61.300 0.060 0.000 1.098 729 I CB 1.784 39.752 38.000 -0.053 0.000 1.266 729 I HN 0.665 nan 8.210 nan 0.000 0.434 730 c N 4.339 122.991 118.600 0.088 0.000 2.358 730 c HA 0.546 5.117 4.570 0.001 0.000 0.342 730 c C 0.185 174.254 174.090 -0.035 0.000 1.234 730 c CA -0.383 56.003 56.329 0.095 0.000 1.969 730 c CB 0.937 43.586 42.510 0.231 0.000 2.346 730 c HN 0.801 nan 8.230 nan 0.000 0.525 731 E N 2.658 122.693 120.200 -0.274 0.000 2.266 731 E HA 0.733 5.083 4.350 0.001 0.000 0.268 731 E C -1.129 175.104 176.600 -0.612 0.000 0.879 731 E CA -0.542 55.544 56.400 -0.523 0.000 0.762 731 E CB 1.312 30.645 29.700 -0.611 0.000 1.199 731 E HN 0.846 nan 8.360 nan 0.000 0.422 732 K N 1.999 122.134 120.400 -0.442 0.000 2.607 732 K HA 0.338 4.659 4.320 0.001 0.000 0.287 732 K C -1.196 175.228 176.600 -0.294 0.000 0.996 732 K CA -0.997 55.080 56.287 -0.351 0.000 0.876 732 K CB 1.259 33.571 32.500 -0.313 0.000 1.496 732 K HN 0.379 nan 8.250 nan 0.000 0.415 733 E N 1.473 121.546 120.200 -0.213 0.000 2.360 733 E HA 0.084 4.434 4.350 0.001 0.000 0.269 733 E C -0.513 175.981 176.600 -0.176 0.000 1.022 733 E CA -0.582 55.720 56.400 -0.163 0.000 0.887 733 E CB 1.057 30.691 29.700 -0.110 0.000 0.990 733 E HN 0.303 nan 8.360 nan 0.000 0.426 734 R N 3.107 123.523 120.500 -0.140 0.000 2.570 734 R HA -0.059 4.281 4.340 0.001 0.000 0.277 734 R C 0.033 176.260 176.300 -0.122 0.000 1.039 734 R CA -0.353 55.670 56.100 -0.129 0.000 1.065 734 R CB 0.499 30.750 30.300 -0.082 0.000 0.964 734 R HN 0.483 nan 8.270 nan 0.000 0.428 735 E N 4.158 124.278 120.200 -0.134 0.000 2.338 735 E HA 0.074 4.425 4.350 0.001 0.000 0.272 735 E C -0.116 176.435 176.600 -0.082 0.000 1.029 735 E CA 0.202 56.534 56.400 -0.113 0.000 0.872 735 E CB 1.488 31.112 29.700 -0.127 0.000 1.015 735 E HN 0.658 nan 8.360 nan 0.000 0.417 736 A N 3.781 126.560 122.820 -0.069 0.000 1.874 736 A HA 0.148 4.468 4.320 0.001 0.000 0.214 736 A C 0.974 178.529 177.584 -0.049 0.000 1.189 736 A CA 1.086 53.091 52.037 -0.054 0.000 0.615 736 A CB 0.223 19.195 19.000 -0.047 0.000 0.830 736 A HN 0.443 nan 8.150 nan 0.000 0.443 737 V N 0.000 119.884 119.914 -0.051 0.000 2.409 737 V HA 0.000 4.120 4.120 0.001 0.000 0.244 737 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 737 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 737 V HN 0.000 nan 8.190 nan 0.000 0.556