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 1kgj_1_D DATA FIRST_RESID 608 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 608 S HA 0.000 nan 4.470 nan 0.000 0.327 608 S C 0.000 174.640 174.600 0.067 0.000 1.055 608 S CA 0.000 58.243 58.200 0.072 0.000 1.107 608 S CB 0.000 63.247 63.200 0.078 0.000 0.593 609 K N 1.288 121.694 120.400 0.010 0.000 2.432 609 K HA 0.349 4.669 4.320 -0.000 0.000 0.196 609 K C -0.101 176.419 176.600 -0.132 0.000 1.038 609 K CA 0.570 56.857 56.287 -0.001 0.000 0.986 609 K CB -0.616 31.893 32.500 0.014 0.000 0.782 609 K HN 0.477 nan 8.250 nan 0.000 0.485 610 C N 2.473 121.591 119.300 -0.302 0.000 2.442 610 C HA 0.244 4.704 4.460 -0.000 0.000 0.362 610 C C -1.397 173.180 174.990 -0.689 0.000 1.242 610 C CA -1.493 57.258 59.018 -0.445 0.000 1.741 610 C CB 0.784 28.184 27.740 -0.567 0.000 2.378 610 C HN 0.379 nan 8.230 nan 0.000 0.549 611 P HA -0.025 nan 4.420 nan 0.000 0.214 611 P C 0.128 177.143 177.300 -0.475 0.000 1.162 611 P CA 0.626 63.441 63.100 -0.474 0.000 0.871 611 P CB 0.166 31.716 31.700 -0.250 0.000 0.783 612 L N -0.136 120.735 121.223 -0.586 0.000 2.296 612 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 612 L C -0.747 175.951 176.870 -0.286 0.000 1.023 612 L CA -0.140 54.443 54.840 -0.430 0.000 0.812 612 L CB 0.262 41.983 42.059 -0.565 0.000 1.223 612 L HN -0.147 nan 8.230 nan 0.000 0.421 613 M N 4.935 124.420 119.600 -0.191 0.000 2.433 613 M HA 0.538 5.018 4.480 -0.000 0.000 0.290 613 M C -1.422 174.819 176.300 -0.099 0.000 1.173 613 M CA -0.731 54.472 55.300 -0.161 0.000 0.905 613 M CB 2.500 34.991 32.600 -0.181 0.000 1.692 613 M HN 0.220 nan 8.290 nan 0.000 0.462 614 V N 2.191 122.055 119.914 -0.082 0.000 2.540 614 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 614 V C -0.783 175.275 176.094 -0.059 0.000 1.035 614 V CA -0.690 61.572 62.300 -0.064 0.000 0.873 614 V CB 2.174 33.961 31.823 -0.059 0.000 0.992 614 V HN 0.743 nan 8.190 nan 0.000 0.428 615 K N 3.772 124.141 120.400 -0.053 0.000 2.413 615 K HA 0.726 5.046 4.320 -0.000 0.000 0.257 615 K C -1.477 175.088 176.600 -0.059 0.000 0.946 615 K CA -0.335 55.923 56.287 -0.049 0.000 0.823 615 K CB 1.791 34.271 32.500 -0.033 0.000 1.109 615 K HN 0.441 nan 8.250 nan 0.000 0.427 616 V N 5.517 125.381 119.914 -0.084 0.000 2.555 616 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 616 V C -0.522 175.507 176.094 -0.109 0.000 1.038 616 V CA -0.900 61.331 62.300 -0.116 0.000 0.887 616 V CB 1.372 33.077 31.823 -0.197 0.000 0.991 616 V HN 0.666 nan 8.190 nan 0.000 0.434 617 L N 2.847 124.021 121.223 -0.081 0.000 2.381 617 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 617 L C -0.873 175.989 176.870 -0.014 0.000 0.997 617 L CA -0.567 54.248 54.840 -0.041 0.000 0.818 617 L CB 2.363 44.425 42.059 0.005 0.000 1.310 617 L HN 0.576 nan 8.230 nan 0.000 0.416 618 D N 1.438 121.850 120.400 0.020 0.000 2.274 618 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 618 D C 0.359 176.769 176.300 0.183 0.000 1.104 618 D CA -0.213 53.865 54.000 0.131 0.000 0.840 618 D CB 2.284 43.169 40.800 0.141 0.000 1.100 618 D HN 0.626 nan 8.370 nan 0.000 0.477 619 A N 3.381 126.352 122.820 0.252 0.000 2.178 619 A HA 0.070 4.390 4.320 -0.000 0.000 0.211 619 A C 1.863 179.559 177.584 0.187 0.000 1.157 619 A CA 0.289 52.440 52.037 0.189 0.000 0.780 619 A CB 0.205 19.309 19.000 0.172 0.000 0.828 619 A HN 0.480 nan 8.150 nan 0.000 0.476 620 V N -0.306 119.769 119.914 0.268 0.000 2.374 620 V HA -0.061 4.059 4.120 -0.000 0.000 0.241 620 V C 2.482 178.680 176.094 0.173 0.000 1.034 620 V CA 1.817 64.245 62.300 0.214 0.000 1.037 620 V CB -0.557 31.433 31.823 0.279 0.000 0.682 620 V HN 0.642 nan 8.190 nan 0.000 0.463 621 R N 0.478 121.096 120.500 0.196 0.000 2.240 621 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 621 R C 1.401 177.761 176.300 0.100 0.000 1.011 621 R CA 0.805 56.986 56.100 0.135 0.000 1.007 621 R CB -0.023 30.358 30.300 0.134 0.000 0.911 621 R HN 0.575 nan 8.270 nan 0.000 0.468 622 G N 1.185 110.049 108.800 0.106 0.000 2.272 622 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 622 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 622 G C -0.343 174.592 174.900 0.058 0.000 1.067 622 G CA 0.600 45.746 45.100 0.076 0.000 0.902 622 G HN 0.610 nan 8.290 nan 0.000 0.500 623 S N -1.999 113.737 115.700 0.060 0.000 2.625 623 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 623 S C -3.187 171.429 174.600 0.026 0.000 1.161 623 S CA -1.415 56.809 58.200 0.040 0.000 0.820 623 S CB 2.574 65.799 63.200 0.041 0.000 1.137 623 S HN 0.071 nan 8.310 nan 0.000 0.470 624 P HA 0.297 nan 4.420 nan 0.000 0.265 624 P C -0.906 176.368 177.300 -0.044 0.000 1.187 624 P CA 0.097 63.183 63.100 -0.023 0.000 0.766 624 P CB 0.232 31.919 31.700 -0.022 0.000 0.820 625 A N 3.707 126.452 122.820 -0.124 0.000 2.343 625 A HA 0.380 4.700 4.320 -0.000 0.000 0.305 625 A C 0.026 177.486 177.584 -0.207 0.000 1.308 625 A CA -0.274 51.606 52.037 -0.261 0.000 0.949 625 A CB -0.396 18.260 19.000 -0.573 0.000 1.148 625 A HN 0.359 nan 8.150 nan 0.000 0.545 626 V N 2.483 122.364 119.914 -0.054 0.000 2.863 626 V HA 0.291 4.411 4.120 -0.000 0.000 0.307 626 V C 0.588 176.694 176.094 0.021 0.000 1.061 626 V CA -0.138 62.151 62.300 -0.017 0.000 1.024 626 V CB 0.987 32.820 31.823 0.016 0.000 1.049 626 V HN 0.979 nan 8.190 nan 0.000 0.471 627 D N 0.634 121.029 120.400 -0.007 0.000 2.811 627 D HA -0.144 4.496 4.640 -0.000 0.000 0.231 627 D C -0.244 176.059 176.300 0.005 0.000 1.157 627 D CA 0.746 54.749 54.000 0.005 0.000 0.716 627 D CB -0.862 39.954 40.800 0.027 0.000 1.077 627 D HN 0.289 nan 8.370 nan 0.000 0.428 628 V N 0.341 120.210 119.914 -0.075 0.000 2.385 628 V HA 0.538 4.658 4.120 -0.000 0.000 0.269 628 V C 1.011 177.051 176.094 -0.090 0.000 1.043 628 V CA -0.368 61.858 62.300 -0.125 0.000 0.906 628 V CB 1.246 32.883 31.823 -0.309 0.000 0.995 628 V HN 0.367 nan 8.190 nan 0.000 0.467 629 A N 5.818 128.604 122.820 -0.056 0.000 2.488 629 A HA 0.557 4.877 4.320 -0.000 0.000 0.249 629 A C -0.270 177.271 177.584 -0.072 0.000 1.083 629 A CA -0.037 51.967 52.037 -0.056 0.000 0.768 629 A CB 0.284 19.262 19.000 -0.038 0.000 1.017 629 A HN 0.716 nan 8.150 nan 0.000 0.496 630 V N 3.617 123.483 119.914 -0.080 0.000 2.577 630 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 630 V C -0.294 175.732 176.094 -0.113 0.000 1.042 630 V CA -0.673 61.575 62.300 -0.086 0.000 0.872 630 V CB 1.819 33.595 31.823 -0.079 0.000 0.998 630 V HN 0.922 nan 8.190 nan 0.000 0.423 631 K N 3.532 123.846 120.400 -0.143 0.000 2.426 631 K HA 0.748 5.068 4.320 -0.000 0.000 0.254 631 K C -1.314 175.084 176.600 -0.338 0.000 0.936 631 K CA -0.676 55.437 56.287 -0.290 0.000 0.801 631 K CB 2.629 34.899 32.500 -0.383 0.000 1.139 631 K HN 0.443 nan 8.250 nan 0.000 0.424 632 V N 4.058 123.800 119.914 -0.286 0.000 2.435 632 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 632 V C -0.649 175.398 176.094 -0.077 0.000 1.030 632 V CA -0.721 61.555 62.300 -0.041 0.000 0.881 632 V CB 0.435 32.387 31.823 0.216 0.000 0.983 632 V HN 0.543 nan 8.190 nan 0.000 0.445 633 F N 2.683 122.784 119.950 0.252 0.000 2.538 633 F HA 0.658 5.185 4.527 -0.000 0.000 0.325 633 F C 0.145 176.151 175.800 0.342 0.000 1.066 633 F CA -0.765 57.412 58.000 0.295 0.000 0.946 633 F CB 1.956 41.041 39.000 0.142 0.000 1.199 633 F HN 0.303 nan 8.300 nan 0.000 0.473 634 K N 1.765 122.449 120.400 0.474 0.000 2.316 634 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 634 K C -1.177 175.417 176.600 -0.009 0.000 0.934 634 K CA -0.922 55.330 56.287 -0.059 0.000 0.802 634 K CB 1.788 34.131 32.500 -0.262 0.000 1.171 634 K HN 0.627 nan 8.250 nan 0.000 0.426 635 K N 2.243 122.411 120.400 -0.386 0.000 2.276 635 K HA 0.111 4.431 4.320 -0.000 0.000 0.285 635 K C -0.491 175.844 176.600 -0.442 0.000 1.062 635 K CA -0.349 55.529 56.287 -0.680 0.000 0.918 635 K CB 0.804 32.674 32.500 -1.049 0.000 1.055 635 K HN 0.699 nan 8.250 nan 0.000 0.477 636 T N 1.071 115.423 114.554 -0.336 0.000 2.882 636 T HA 0.271 4.621 4.350 -0.000 0.000 0.287 636 T C 1.361 175.925 174.700 -0.227 0.000 1.014 636 T CA -0.395 61.575 62.100 -0.217 0.000 1.049 636 T CB 1.650 70.439 68.868 -0.130 0.000 1.001 636 T HN 0.562 nan 8.240 nan 0.000 0.525 637 A N 0.650 123.371 122.820 -0.165 0.000 2.024 637 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 637 A C 2.064 179.567 177.584 -0.135 0.000 1.164 637 A CA 1.740 53.690 52.037 -0.145 0.000 0.643 637 A CB -1.020 17.918 19.000 -0.103 0.000 0.806 637 A HN 1.042 nan 8.150 nan 0.000 0.451 638 D N -0.946 119.378 120.400 -0.127 0.000 2.178 638 D HA -0.029 4.611 4.640 -0.000 0.000 0.201 638 D C 1.354 177.568 176.300 -0.143 0.000 0.980 638 D CA 1.636 55.570 54.000 -0.110 0.000 0.842 638 D CB -0.151 40.596 40.800 -0.089 0.000 0.948 638 D HN 0.628 nan 8.370 nan 0.000 0.472 639 G N 0.301 108.976 108.800 -0.209 0.000 2.138 639 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.193 639 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.193 639 G C 0.088 174.788 174.900 -0.333 0.000 0.998 639 G CA 0.448 45.387 45.100 -0.268 0.000 0.668 639 G HN 0.578 nan 8.290 nan 0.000 0.516 640 S N -0.947 114.566 115.700 -0.311 0.000 2.566 640 S HA 0.703 5.173 4.470 -0.000 0.000 0.298 640 S C -0.462 173.955 174.600 -0.305 0.000 1.083 640 S CA -1.045 56.991 58.200 -0.274 0.000 0.978 640 S CB 1.378 64.515 63.200 -0.105 0.000 1.073 640 S HN 0.453 nan 8.310 nan 0.000 0.491 641 W N 1.532 122.778 121.300 -0.091 0.000 2.437 641 W HA 0.398 5.057 4.660 -0.000 0.000 0.312 641 W C 0.732 177.275 176.519 0.039 0.000 1.242 641 W CA -0.213 57.086 57.345 -0.078 0.000 1.340 641 W CB 0.261 29.573 29.460 -0.247 0.000 1.327 641 W HN 0.753 nan 8.180 nan 0.000 0.476 642 E N 5.244 125.628 120.200 0.307 0.000 2.197 642 E HA 0.283 4.633 4.350 -0.000 0.000 0.281 642 E C -2.184 174.683 176.600 0.445 0.000 0.995 642 E CA -2.566 54.009 56.400 0.291 0.000 0.808 642 E CB 1.103 30.905 29.700 0.171 0.000 1.093 642 E HN 0.017 nan 8.360 nan 0.000 0.394 643 P HA -0.079 nan 4.420 nan 0.000 0.256 643 P C -0.946 176.485 177.300 0.217 0.000 1.173 643 P CA 0.507 63.764 63.100 0.262 0.000 0.768 643 P CB 0.138 31.921 31.700 0.138 0.000 0.758 644 F N 4.528 124.489 119.950 0.018 0.000 2.453 644 F HA 0.495 5.022 4.527 -0.000 0.000 0.284 644 F C 0.550 176.354 175.800 0.008 0.000 1.065 644 F CA 0.638 58.687 58.000 0.082 0.000 1.411 644 F CB 0.320 39.464 39.000 0.239 0.000 1.131 644 F HN 0.320 nan 8.300 nan 0.000 0.582 645 A N -0.742 121.990 122.820 -0.147 0.000 2.602 645 A HA 0.689 5.009 4.320 -0.000 0.000 0.290 645 A C -1.138 176.328 177.584 -0.198 0.000 1.114 645 A CA -0.115 51.772 52.037 -0.250 0.000 0.683 645 A CB 1.098 19.966 19.000 -0.220 0.000 1.281 645 A HN 0.094 nan 8.150 nan 0.000 0.416 646 S N -1.452 114.145 115.700 -0.171 0.000 2.543 646 S HA 0.810 5.280 4.470 -0.000 0.000 0.274 646 S C -0.469 174.062 174.600 -0.114 0.000 1.149 646 S CA 0.514 58.621 58.200 -0.154 0.000 0.866 646 S CB 1.479 64.586 63.200 -0.155 0.000 1.111 646 S HN 2.676 nan 8.310 nan 0.000 0.457 647 G N 2.332 111.073 108.800 -0.098 0.000 2.315 647 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 647 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 647 G C -2.365 172.493 174.900 -0.070 0.000 1.300 647 G CA -0.691 44.363 45.100 -0.077 0.000 0.843 647 G HN 0.829 nan 8.290 nan 0.000 0.527 648 K N -0.902 119.462 120.400 -0.059 0.000 2.426 648 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 648 K C -0.096 176.470 176.600 -0.057 0.000 0.941 648 K CA -0.636 55.616 56.287 -0.058 0.000 0.808 648 K CB 1.925 34.398 32.500 -0.045 0.000 1.265 648 K HN 0.887 nan 8.250 nan 0.000 0.432 649 T N -0.062 114.449 114.554 -0.071 0.000 2.871 649 T HA 0.244 4.593 4.350 -0.000 0.000 0.296 649 T C 0.744 175.413 174.700 -0.052 0.000 0.998 649 T CA -0.311 61.746 62.100 -0.071 0.000 1.162 649 T CB 0.615 69.418 68.868 -0.109 0.000 0.947 649 T HN 0.690 nan 8.240 nan 0.000 0.536 650 A N 2.924 125.720 122.820 -0.040 0.000 2.296 650 A HA 0.311 4.631 4.320 -0.000 0.000 0.276 650 A C 1.570 179.136 177.584 -0.031 0.000 1.356 650 A CA -0.254 51.765 52.037 -0.031 0.000 0.825 650 A CB -0.160 18.825 19.000 -0.026 0.000 1.308 650 A HN 0.953 nan 8.150 nan 0.000 0.515 651 E N -0.423 119.762 120.200 -0.025 0.000 2.077 651 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 651 E C 2.152 178.739 176.600 -0.022 0.000 0.989 651 E CA 1.549 57.936 56.400 -0.020 0.000 0.800 651 E CB -0.198 29.491 29.700 -0.018 0.000 0.746 651 E HN 0.759 nan 8.360 nan 0.000 0.452 652 S N -0.750 114.935 115.700 -0.025 0.000 2.500 652 S HA -0.022 4.448 4.470 -0.000 0.000 0.239 652 S C 1.705 176.288 174.600 -0.027 0.000 0.989 652 S CA 0.714 58.900 58.200 -0.023 0.000 0.951 652 S CB 0.064 63.249 63.200 -0.023 0.000 0.759 652 S HN 0.446 nan 8.310 nan 0.000 0.523 653 G N 1.275 110.052 108.800 -0.038 0.000 2.217 653 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 653 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 653 G C -0.124 174.740 174.900 -0.060 0.000 0.990 653 G CA 0.204 45.269 45.100 -0.059 0.000 0.627 653 G HN 0.858 nan 8.290 nan 0.000 0.522 654 E N -0.242 119.936 120.200 -0.037 0.000 2.239 654 E HA 0.749 5.099 4.350 -0.000 0.000 0.261 654 E C -0.506 176.081 176.600 -0.021 0.000 1.016 654 E CA -1.204 55.179 56.400 -0.028 0.000 0.882 654 E CB 1.888 31.585 29.700 -0.004 0.000 1.190 654 E HN 0.234 nan 8.360 nan 0.000 0.415 655 L N 2.255 123.462 121.223 -0.027 0.000 2.356 655 L HA 0.259 4.599 4.340 -0.000 0.000 0.264 655 L C -1.037 175.822 176.870 -0.019 0.000 1.029 655 L CA -0.649 54.174 54.840 -0.028 0.000 0.897 655 L CB 0.571 42.595 42.059 -0.058 0.000 1.256 655 L HN 0.695 nan 8.230 nan 0.000 0.444 656 H N 4.096 123.122 119.070 -0.073 0.000 2.705 656 H HA 0.481 5.036 4.556 -0.000 0.000 0.291 656 H C 0.545 175.826 175.328 -0.079 0.000 1.085 656 H CA 0.771 56.773 56.048 -0.076 0.000 1.357 656 H CB 0.804 30.528 29.762 -0.063 0.000 1.419 656 H HN 0.731 nan 8.280 nan 0.000 0.462 657 G N 4.959 113.617 108.800 -0.237 0.000 2.842 657 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 657 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 657 G C 0.312 175.137 174.900 -0.126 0.000 1.135 657 G CA 0.080 45.093 45.100 -0.147 0.000 1.048 657 G HN 0.688 nan 8.290 nan 0.000 0.530 658 L N -0.869 120.256 121.223 -0.165 0.000 2.221 658 L HA 0.341 4.681 4.340 -0.000 0.000 0.202 658 L C 1.633 178.399 176.870 -0.173 0.000 1.074 658 L CA 1.758 56.509 54.840 -0.149 0.000 0.795 658 L CB 0.411 42.392 42.059 -0.131 0.000 0.960 658 L HN 0.556 nan 8.230 nan 0.000 0.458 659 T N -1.936 112.521 114.554 -0.163 0.000 2.645 659 T HA 0.404 4.754 4.350 -0.000 0.000 0.300 659 T C -1.009 173.652 174.700 -0.064 0.000 1.210 659 T CA -0.195 61.835 62.100 -0.117 0.000 1.034 659 T CB 1.691 70.554 68.868 -0.008 0.000 1.537 659 T HN 0.178 nan 8.240 nan 0.000 0.492 660 T N -0.897 113.681 114.554 0.040 0.000 2.930 660 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 660 T C 0.301 175.125 174.700 0.207 0.000 1.052 660 T CA -0.701 61.445 62.100 0.076 0.000 1.017 660 T CB 1.428 70.335 68.868 0.065 0.000 1.137 660 T HN 0.515 nan 8.240 nan 0.000 0.511 661 D N 0.410 120.934 120.400 0.207 0.000 2.351 661 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 661 D C 1.380 177.858 176.300 0.296 0.000 0.968 661 D CA 0.859 55.055 54.000 0.327 0.000 0.899 661 D CB 0.377 41.289 40.800 0.187 0.000 0.907 661 D HN 0.560 nan 8.370 nan 0.000 0.514 662 E N 0.935 121.264 120.200 0.214 0.000 2.079 662 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 662 E C 1.871 178.607 176.600 0.226 0.000 0.961 662 E CA 0.431 56.936 56.400 0.176 0.000 0.823 662 E CB -0.283 29.483 29.700 0.109 0.000 0.789 662 E HN 0.224 nan 8.360 nan 0.000 0.459 663 K N 0.312 120.858 120.400 0.244 0.000 2.365 663 K HA 0.040 4.360 4.320 -0.000 0.000 0.199 663 K C 0.646 177.532 176.600 0.477 0.000 1.045 663 K CA 0.026 56.489 56.287 0.294 0.000 0.962 663 K CB -0.076 32.553 32.500 0.214 0.000 0.759 663 K HN -0.008 nan 8.250 nan 0.000 0.469 664 F N 3.486 123.618 119.950 0.304 0.000 2.652 664 F HA -0.015 4.511 4.527 -0.000 0.000 0.352 664 F C 0.717 176.642 175.800 0.209 0.000 1.259 664 F CA -0.602 57.561 58.000 0.272 0.000 1.249 664 F CB -0.085 39.031 39.000 0.194 0.000 1.628 664 F HN -0.049 nan 8.300 nan 0.000 0.654 665 T N 0.579 115.144 114.554 0.019 0.000 2.770 665 T HA 0.227 4.577 4.350 -0.000 0.000 0.281 665 T C 0.077 174.637 174.700 -0.233 0.000 0.981 665 T CA -1.004 61.062 62.100 -0.056 0.000 0.955 665 T CB 0.976 69.860 68.868 0.027 0.000 1.060 665 T HN 0.592 nan 8.240 nan 0.000 0.531 666 E N -0.213 119.892 120.200 -0.159 0.000 2.383 666 E HA 0.521 4.871 4.350 -0.000 0.000 0.264 666 E C 0.421 176.896 176.600 -0.209 0.000 1.050 666 E CA -0.842 55.453 56.400 -0.174 0.000 0.896 666 E CB 0.216 29.857 29.700 -0.099 0.000 0.982 666 E HN 1.177 nan 8.360 nan 0.000 0.424 667 G N 0.418 109.074 108.800 -0.241 0.000 2.369 667 G HA2 0.095 4.055 3.960 -0.000 0.000 0.295 667 G HA3 0.095 4.055 3.960 -0.000 0.000 0.295 667 G C -0.979 173.639 174.900 -0.470 0.000 1.298 667 G CA -0.524 44.358 45.100 -0.362 0.000 0.940 667 G HN 0.519 nan 8.290 nan 0.000 0.536 668 V N 0.123 119.728 119.914 -0.515 0.000 2.649 668 V HA 0.581 4.701 4.120 -0.000 0.000 0.292 668 V C -0.472 175.243 176.094 -0.632 0.000 1.055 668 V CA 0.046 62.087 62.300 -0.432 0.000 1.023 668 V CB 0.686 32.347 31.823 -0.269 0.000 0.992 668 V HN 0.611 nan 8.190 nan 0.000 0.480 669 Y N 2.894 122.941 120.300 -0.422 0.000 2.421 669 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 669 Y C 0.159 175.933 175.900 -0.210 0.000 0.996 669 Y CA -0.713 57.166 58.100 -0.368 0.000 1.046 669 Y CB 1.910 39.910 38.460 -0.766 0.000 1.226 669 Y HN 0.519 nan 8.280 nan 0.000 0.445 670 R N 3.069 123.631 120.500 0.104 0.000 2.295 670 R HA 0.733 5.073 4.340 -0.000 0.000 0.324 670 R C -1.960 174.418 176.300 0.130 0.000 0.968 670 R CA -0.545 55.483 56.100 -0.120 0.000 0.837 670 R CB 1.039 30.791 30.300 -0.913 0.000 1.133 670 R HN 0.555 nan 8.270 nan 0.000 0.450 671 V N 4.222 124.230 119.914 0.157 0.000 2.417 671 V HA 0.289 4.409 4.120 -0.000 0.000 0.291 671 V C -0.327 175.815 176.094 0.080 0.000 1.024 671 V CA -0.649 61.744 62.300 0.154 0.000 0.861 671 V CB 1.522 33.457 31.823 0.187 0.000 0.985 671 V HN 0.794 nan 8.190 nan 0.000 0.436 672 E N 5.185 125.417 120.200 0.052 0.000 2.165 672 E HA 0.606 4.956 4.350 -0.000 0.000 0.266 672 E C -1.557 175.022 176.600 -0.035 0.000 0.889 672 E CA -0.609 55.789 56.400 -0.004 0.000 0.756 672 E CB 1.359 31.056 29.700 -0.005 0.000 1.131 672 E HN 0.640 nan 8.360 nan 0.000 0.411 673 L N 3.930 125.133 121.223 -0.032 0.000 2.313 673 L HA 0.375 4.715 4.340 -0.000 0.000 0.283 673 L C -0.470 176.392 176.870 -0.014 0.000 1.013 673 L CA -0.978 53.828 54.840 -0.058 0.000 0.816 673 L CB 1.568 43.563 42.059 -0.107 0.000 1.236 673 L HN 0.627 nan 8.230 nan 0.000 0.419 674 D N 1.343 121.732 120.400 -0.019 0.000 2.564 674 D HA 0.067 4.706 4.640 -0.000 0.000 0.226 674 D C 1.423 177.754 176.300 0.052 0.000 1.149 674 D CA -0.170 53.855 54.000 0.041 0.000 0.994 674 D CB 0.806 41.620 40.800 0.024 0.000 1.029 674 D HN 0.641 nan 8.370 nan 0.000 0.517 675 T N -0.378 114.220 114.554 0.073 0.000 2.951 675 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 675 T C 1.785 176.640 174.700 0.258 0.000 1.073 675 T CA 0.661 62.830 62.100 0.115 0.000 1.134 675 T CB -0.022 68.962 68.868 0.192 0.000 0.884 675 T HN 0.231 nan 8.240 nan 0.000 0.479 676 K N 1.040 121.580 120.400 0.233 0.000 2.032 676 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 676 K C 2.543 179.243 176.600 0.167 0.000 1.048 676 K CA 1.647 58.065 56.287 0.219 0.000 0.927 676 K CB -0.367 32.225 32.500 0.153 0.000 0.712 676 K HN 0.369 nan 8.250 nan 0.000 0.441 677 S N 0.042 115.812 115.700 0.117 0.000 2.383 677 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 677 S C 1.566 176.193 174.600 0.044 0.000 1.026 677 S CA 1.080 59.322 58.200 0.070 0.000 0.981 677 S CB -0.451 62.779 63.200 0.051 0.000 0.818 677 S HN 0.411 nan 8.310 nan 0.000 0.472 678 Y N 1.027 121.274 120.300 -0.088 0.000 2.097 678 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 678 Y C 1.854 177.626 175.900 -0.214 0.000 1.152 678 Y CA 1.416 59.378 58.100 -0.230 0.000 1.136 678 Y CB -0.675 37.528 38.460 -0.428 0.000 0.975 678 Y HN 0.289 nan 8.280 nan 0.000 0.498 679 W N 0.791 122.029 121.300 -0.103 0.000 2.388 679 W HA -0.100 4.560 4.660 -0.000 0.000 0.294 679 W C 2.402 178.835 176.519 -0.143 0.000 1.212 679 W CA 0.977 58.221 57.345 -0.168 0.000 1.271 679 W CB -0.134 29.328 29.460 0.003 0.000 1.126 679 W HN -0.121 nan 8.180 nan 0.000 0.535 680 K N 0.221 120.697 120.400 0.128 0.000 2.097 680 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 680 K C 2.194 178.797 176.600 0.005 0.000 1.049 680 K CA 1.331 57.657 56.287 0.065 0.000 0.933 680 K CB -0.627 31.908 32.500 0.059 0.000 0.717 680 K HN 0.146 nan 8.250 nan 0.000 0.442 681 A N 1.637 124.427 122.820 -0.050 0.000 1.940 681 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 681 A C 2.004 179.547 177.584 -0.068 0.000 1.176 681 A CA 1.303 53.300 52.037 -0.068 0.000 0.631 681 A CB -0.621 18.315 19.000 -0.106 0.000 0.814 681 A HN 0.222 nan 8.150 nan 0.000 0.446 682 L N -1.058 120.108 121.223 -0.095 0.000 2.610 682 L HA 0.211 4.551 4.340 -0.000 0.000 0.232 682 L C 1.475 178.352 176.870 0.012 0.000 1.149 682 L CA 0.379 55.188 54.840 -0.051 0.000 0.872 682 L CB -0.679 41.339 42.059 -0.067 0.000 0.992 682 L HN 0.554 nan 8.230 nan 0.000 0.447 683 G N 1.333 110.145 108.800 0.020 0.000 2.182 683 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 683 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 683 G C -0.081 174.849 174.900 0.049 0.000 1.042 683 G CA -0.124 44.995 45.100 0.031 0.000 0.775 683 G HN 0.334 nan 8.290 nan 0.000 0.501 684 I N 0.770 121.388 120.570 0.080 0.000 2.418 684 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 684 I C 0.436 176.589 176.117 0.061 0.000 1.008 684 I CA -0.696 60.647 61.300 0.071 0.000 1.104 684 I CB 2.039 40.102 38.000 0.106 0.000 1.264 684 I HN 0.123 nan 8.210 nan 0.000 0.438 685 S N 8.369 124.078 115.700 0.016 0.000 2.422 685 S HA 0.408 4.878 4.470 -0.000 0.000 0.283 685 S C -1.970 172.566 174.600 -0.107 0.000 1.163 685 S CA -1.097 57.100 58.200 -0.005 0.000 1.054 685 S CB 0.307 63.514 63.200 0.012 0.000 0.967 685 S HN 0.405 nan 8.310 nan 0.000 0.499 686 P HA 0.292 nan 4.420 nan 0.000 0.301 686 P C 0.355 177.444 177.300 -0.352 0.000 1.309 686 P CA -0.685 62.233 63.100 -0.304 0.000 0.782 686 P CB 0.718 32.385 31.700 -0.055 0.000 1.282 687 F N 0.007 119.573 119.950 -0.639 0.000 2.204 687 F HA 0.083 4.610 4.527 -0.000 0.000 0.276 687 F C 1.022 176.605 175.800 -0.360 0.000 1.085 687 F CA 0.577 58.215 58.000 -0.602 0.000 1.160 687 F CB -0.690 37.822 39.000 -0.814 0.000 1.091 687 F HN 0.242 nan 8.300 nan 0.000 0.522 688 H N 1.039 120.017 119.070 -0.153 0.000 2.771 688 H HA 0.083 4.639 4.556 -0.000 0.000 0.364 688 H C 1.071 176.283 175.328 -0.193 0.000 1.133 688 H CA 0.152 56.066 56.048 -0.223 0.000 1.423 688 H CB 0.293 30.080 29.762 0.042 0.000 1.425 688 H HN 0.212 nan 8.280 nan 0.000 0.606 689 E N 1.070 121.165 120.200 -0.175 0.000 2.208 689 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 689 E C -0.384 176.254 176.600 0.063 0.000 0.988 689 E CA 0.916 57.252 56.400 -0.107 0.000 0.828 689 E CB 0.124 29.712 29.700 -0.187 0.000 0.763 689 E HN 0.704 nan 8.360 nan 0.000 0.478 690 Y N -3.235 117.096 120.300 0.053 0.000 2.891 690 Y HA 0.554 5.104 4.550 -0.000 0.000 0.361 690 Y C -1.618 174.209 175.900 -0.121 0.000 1.255 690 Y CA -1.573 56.517 58.100 -0.017 0.000 1.103 690 Y CB 0.519 38.965 38.460 -0.024 0.000 1.454 690 Y HN -0.175 nan 8.280 nan 0.000 0.449 691 A N 1.062 123.882 122.820 0.000 0.000 2.319 691 A HA 0.660 4.980 4.320 -0.000 0.000 0.310 691 A C -1.072 176.511 177.584 -0.001 0.000 1.152 691 A CA -0.509 51.319 52.037 -0.348 0.000 0.783 691 A CB 1.387 19.847 19.000 -0.900 0.000 1.184 691 A HN 0.723 nan 8.150 nan 0.000 0.474 692 E N 2.081 122.345 120.200 0.107 0.000 2.256 692 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 692 E C -1.857 174.818 176.600 0.124 0.000 0.892 692 E CA -0.531 55.951 56.400 0.137 0.000 0.775 692 E CB 2.086 31.917 29.700 0.218 0.000 1.207 692 E HN 0.379 nan 8.360 nan 0.000 0.420 693 V N 3.982 123.965 119.914 0.116 0.000 2.569 693 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 693 V C -0.798 175.436 176.094 0.233 0.000 1.044 693 V CA -0.738 61.660 62.300 0.164 0.000 0.874 693 V CB 1.832 33.739 31.823 0.140 0.000 1.002 693 V HN 0.504 nan 8.190 nan 0.000 0.424 694 V N 6.490 126.547 119.914 0.238 0.000 2.487 694 V HA 0.742 4.862 4.120 -0.000 0.000 0.298 694 V C -0.569 175.741 176.094 0.360 0.000 1.028 694 V CA -0.549 61.899 62.300 0.246 0.000 0.860 694 V CB 1.369 33.274 31.823 0.136 0.000 0.991 694 V HN 0.811 nan 8.190 nan 0.000 0.427 695 F N 1.026 121.033 119.950 0.094 0.000 2.685 695 F HA 0.827 5.354 4.527 -0.000 0.000 0.315 695 F C -0.417 175.412 175.800 0.049 0.000 1.126 695 F CA -1.091 56.943 58.000 0.056 0.000 0.950 695 F CB 1.396 40.401 39.000 0.008 0.000 1.360 695 F HN 0.241 nan 8.300 nan 0.000 0.469 696 T N 1.814 116.409 114.554 0.070 0.000 2.767 696 T HA 0.758 5.108 4.350 -0.000 0.000 0.284 696 T C -0.345 174.361 174.700 0.009 0.000 0.973 696 T CA -0.267 61.794 62.100 -0.065 0.000 0.996 696 T CB 1.086 69.951 68.868 -0.005 0.000 0.927 696 T HN 0.925 nan 8.240 nan 0.000 0.456 697 A N 3.220 125.968 122.820 -0.121 0.000 2.330 697 A HA 0.684 5.004 4.320 -0.000 0.000 0.327 697 A C 0.674 178.242 177.584 -0.027 0.000 1.155 697 A CA -0.848 51.135 52.037 -0.090 0.000 0.803 697 A CB 0.020 18.856 19.000 -0.274 0.000 1.208 697 A HN 1.016 nan 8.150 nan 0.000 0.477 698 N N 0.523 119.326 118.700 0.172 0.000 2.828 698 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 698 N C -0.455 175.081 175.510 0.044 0.000 1.044 698 N CA 1.106 54.205 53.050 0.081 0.000 0.851 698 N CB -0.678 37.740 38.487 -0.115 0.000 1.136 698 N HN 0.747 nan 8.380 nan 0.000 0.572 699 D N -0.120 120.310 120.400 0.050 0.000 2.338 699 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 699 D C 0.009 176.336 176.300 0.046 0.000 1.095 699 D CA 0.813 54.829 54.000 0.027 0.000 0.888 699 D CB 0.225 41.031 40.800 0.011 0.000 0.899 699 D HN 0.255 nan 8.370 nan 0.000 0.525 700 S N -0.428 115.314 115.700 0.069 0.000 2.865 700 S HA 0.525 4.995 4.470 -0.000 0.000 0.240 700 S C 0.040 174.681 174.600 0.068 0.000 0.795 700 S CA -0.227 58.011 58.200 0.064 0.000 1.073 700 S CB 1.134 64.375 63.200 0.068 0.000 1.393 700 S HN 0.343 nan 8.310 nan 0.000 0.491 701 G N 1.179 110.023 108.800 0.074 0.000 2.428 701 G HA2 0.054 4.014 3.960 -0.000 0.000 0.681 701 G HA3 0.054 4.014 3.960 -0.000 0.000 0.681 701 G C -1.312 173.655 174.900 0.111 0.000 1.340 701 G CA -1.025 44.127 45.100 0.086 0.000 0.915 701 G HN 0.285 nan 8.290 nan 0.000 0.645 702 H N 2.172 121.278 119.070 0.060 0.000 2.914 702 H HA 0.397 4.953 4.556 -0.000 0.000 0.264 702 H C 0.891 176.244 175.328 0.041 0.000 1.433 702 H CA 0.195 56.300 56.048 0.094 0.000 1.342 702 H CB 0.075 29.887 29.762 0.083 0.000 1.582 702 H HN 0.569 nan 8.280 nan 0.000 0.525 703 R N 1.995 122.527 120.500 0.054 0.000 2.875 703 R HA 0.354 4.694 4.340 -0.000 0.000 0.251 703 R C -0.718 175.534 176.300 -0.080 0.000 1.123 703 R CA -1.168 54.873 56.100 -0.099 0.000 1.064 703 R CB 1.189 31.353 30.300 -0.227 0.000 1.205 703 R HN 0.396 nan 8.270 nan 0.000 0.503 704 H N 0.597 119.522 119.070 -0.240 0.000 2.517 704 H HA 0.257 4.813 4.556 -0.000 0.000 0.317 704 H C -0.885 174.206 175.328 -0.394 0.000 1.080 704 H CA -0.540 55.379 56.048 -0.216 0.000 1.301 704 H CB 0.394 30.091 29.762 -0.110 0.000 1.425 704 H HN 0.371 nan 8.280 nan 0.000 0.471 705 Y N 1.129 121.462 120.300 0.056 0.000 2.330 705 Y HA 0.325 4.875 4.550 -0.000 0.000 0.336 705 Y C 0.542 176.371 175.900 -0.118 0.000 1.036 705 Y CA -0.448 57.628 58.100 -0.041 0.000 1.125 705 Y CB 1.493 39.930 38.460 -0.038 0.000 1.194 705 Y HN 0.425 nan 8.280 nan 0.000 0.469 706 T N 5.314 119.881 114.554 0.022 0.000 2.864 706 T HA 0.449 4.799 4.350 -0.000 0.000 0.299 706 T C -0.647 174.023 174.700 -0.048 0.000 1.011 706 T CA -0.550 61.531 62.100 -0.031 0.000 0.975 706 T CB 0.330 69.178 68.868 -0.033 0.000 0.962 706 T HN 0.258 nan 8.240 nan 0.000 0.448 707 I N 3.352 123.880 120.570 -0.071 0.000 2.312 707 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 707 I C 0.583 176.672 176.117 -0.046 0.000 1.008 707 I CA -0.872 60.380 61.300 -0.080 0.000 1.226 707 I CB 0.470 38.413 38.000 -0.095 0.000 1.371 707 I HN 0.637 nan 8.210 nan 0.000 0.468 708 A N 5.584 128.387 122.820 -0.027 0.000 2.306 708 A HA 0.943 5.263 4.320 -0.000 0.000 0.330 708 A C -0.332 177.255 177.584 0.005 0.000 1.146 708 A CA -0.494 51.534 52.037 -0.014 0.000 0.827 708 A CB 1.443 20.440 19.000 -0.006 0.000 1.178 708 A HN 0.846 nan 8.150 nan 0.000 0.490 709 A N 1.006 123.827 122.820 0.002 0.000 2.437 709 A HA 0.602 4.922 4.320 -0.000 0.000 0.293 709 A C -1.513 176.091 177.584 0.034 0.000 1.038 709 A CA -0.344 51.711 52.037 0.030 0.000 0.708 709 A CB 1.109 20.103 19.000 -0.009 0.000 1.251 709 A HN 1.528 nan 8.150 nan 0.000 0.409 710 L N 3.447 124.722 121.223 0.088 0.000 2.298 710 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 710 L C -1.208 175.770 176.870 0.180 0.000 1.013 710 L CA -0.278 54.624 54.840 0.103 0.000 0.824 710 L CB 0.863 42.978 42.059 0.093 0.000 1.221 710 L HN 0.614 nan 8.230 nan 0.000 0.418 711 L N 4.226 125.579 121.223 0.217 0.000 2.329 711 L HA 0.750 5.090 4.340 -0.000 0.000 0.279 711 L C -0.027 177.209 176.870 0.610 0.000 1.014 711 L CA -0.383 54.707 54.840 0.416 0.000 0.814 711 L CB 1.799 44.103 42.059 0.407 0.000 1.257 711 L HN 0.598 nan 8.230 nan 0.000 0.424 712 S N 1.246 117.243 115.700 0.495 0.000 2.618 712 S HA 0.459 4.929 4.470 -0.000 0.000 0.277 712 S C -2.156 172.275 174.600 -0.281 0.000 1.138 712 S CA -0.864 57.405 58.200 0.115 0.000 0.844 712 S CB 2.430 65.685 63.200 0.092 0.000 1.127 712 S HN 0.353 nan 8.310 nan 0.000 0.474 713 P HA -0.015 nan 4.420 nan 0.000 0.216 713 P C 0.117 177.171 177.300 -0.409 0.000 1.153 713 P CA 1.323 63.906 63.100 -0.862 0.000 0.848 713 P CB 0.061 31.351 31.700 -0.684 0.000 0.787 714 Y N -1.874 118.367 120.300 -0.097 0.000 2.584 714 Y HA 0.455 5.005 4.550 -0.000 0.000 0.254 714 Y C 0.592 176.542 175.900 0.083 0.000 1.177 714 Y CA -0.051 58.020 58.100 -0.049 0.000 1.216 714 Y CB 0.683 39.027 38.460 -0.194 0.000 1.172 714 Y HN -0.166 nan 8.280 nan 0.000 0.529 715 S N 0.063 115.956 115.700 0.322 0.000 2.542 715 S HA 0.545 5.015 4.470 -0.000 0.000 0.276 715 S C -1.764 172.995 174.600 0.266 0.000 1.148 715 S CA -0.600 57.756 58.200 0.259 0.000 0.886 715 S CB 0.569 63.830 63.200 0.103 0.000 1.109 715 S HN 0.213 nan 8.310 nan 0.000 0.458 716 Y N 0.569 120.907 120.300 0.064 0.000 2.588 716 Y HA 0.869 5.419 4.550 -0.000 0.000 0.343 716 Y C -0.703 175.205 175.900 0.014 0.000 1.065 716 Y CA -0.918 57.203 58.100 0.035 0.000 1.038 716 Y CB 1.315 39.762 38.460 -0.023 0.000 1.297 716 Y HN 0.557 nan 8.280 nan 0.000 0.467 717 S N 1.195 117.011 115.700 0.193 0.000 2.547 717 S HA 0.776 5.246 4.470 -0.000 0.000 0.281 717 S C -1.206 173.497 174.600 0.172 0.000 1.118 717 S CA -0.058 58.188 58.200 0.077 0.000 0.947 717 S CB 1.224 64.448 63.200 0.040 0.000 1.053 717 S HN 1.276 nan 8.310 nan 0.000 0.482 718 T N 0.747 115.379 114.554 0.131 0.000 2.893 718 T HA 0.790 5.140 4.350 -0.000 0.000 0.291 718 T C -0.429 174.303 174.700 0.053 0.000 1.028 718 T CA -0.643 61.524 62.100 0.112 0.000 0.995 718 T CB 1.724 70.682 68.868 0.149 0.000 1.051 718 T HN 0.599 nan 8.240 nan 0.000 0.470 719 T N 0.234 114.804 114.554 0.028 0.000 2.868 719 T HA 0.730 5.080 4.350 -0.000 0.000 0.306 719 T C -1.631 173.061 174.700 -0.013 0.000 1.224 719 T CA -0.382 61.724 62.100 0.010 0.000 1.012 719 T CB 1.391 70.266 68.868 0.012 0.000 1.221 719 T HN 1.263 nan 8.240 nan 0.000 0.499 720 A N 2.129 124.940 122.820 -0.016 0.000 2.365 720 A HA 0.799 5.119 4.320 -0.000 0.000 0.318 720 A C -1.195 176.386 177.584 -0.006 0.000 1.091 720 A CA -0.545 51.475 52.037 -0.029 0.000 0.763 720 A CB 1.697 20.667 19.000 -0.050 0.000 1.248 720 A HN 0.719 nan 8.150 nan 0.000 0.442 721 V N 3.095 123.004 119.914 -0.009 0.000 2.349 721 V HA 0.319 4.439 4.120 -0.000 0.000 0.284 721 V C -0.567 175.506 176.094 -0.035 0.000 1.014 721 V CA -0.417 61.874 62.300 -0.014 0.000 0.826 721 V CB 1.442 33.255 31.823 -0.015 0.000 1.009 721 V HN 0.641 nan 8.190 nan 0.000 0.431 722 V N 4.949 124.832 119.914 -0.053 0.000 2.304 722 V HA 0.374 4.494 4.120 -0.000 0.000 0.269 722 V C 0.653 176.672 176.094 -0.124 0.000 1.036 722 V CA 0.097 62.300 62.300 -0.161 0.000 0.840 722 V CB 0.934 32.679 31.823 -0.130 0.000 1.036 722 V HN 0.882 nan 8.190 nan 0.000 0.466 723 S N 3.602 119.229 115.700 -0.121 0.000 2.481 723 S HA 0.428 4.898 4.470 -0.000 0.000 0.267 723 S C 0.056 174.587 174.600 -0.116 0.000 1.174 723 S CA -0.631 57.523 58.200 -0.078 0.000 1.027 723 S CB 0.570 63.754 63.200 -0.026 0.000 1.117 723 S HN 0.820 nan 8.310 nan 0.000 0.495 724 N N 0.677 119.308 118.700 -0.115 0.000 2.431 724 N HA 0.279 5.019 4.740 -0.000 0.000 0.275 724 N C -3.303 172.104 175.510 -0.172 0.000 1.091 724 N CA -1.292 51.676 53.050 -0.137 0.000 0.922 724 N CB 1.942 40.382 38.487 -0.078 0.000 1.666 724 N HN 0.069 nan 8.380 nan 0.000 0.484 725 P HA 0.052 nan 4.420 nan 0.000 0.264 725 P C 0.809 178.051 177.300 -0.096 0.000 1.537 725 P CA -0.091 62.886 63.100 -0.205 0.000 1.189 725 P CB 0.321 31.897 31.700 -0.207 0.000 1.687 726 Q N 2.952 122.710 119.800 -0.070 0.000 1.708 726 Q HA -0.214 4.126 4.340 -0.000 0.000 0.378 726 Q C 0.277 176.261 176.000 -0.028 0.000 1.010 726 Q CA 1.604 57.384 55.803 -0.039 0.000 0.892 726 Q CB -1.345 27.377 28.738 -0.026 0.000 0.954 726 Q HN 0.360 nan 8.270 nan 0.000 0.405 727 N N 0.000 118.689 118.700 -0.019 0.000 1.763 727 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 727 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 727 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 727 N HN 0.000 nan 8.380 nan 0.000 0.667