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 1y0o_1_D DATA FIRST_RESID 605 DATA SEQUENCE CEFSVSPSGL AFCDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GCKGGSCLIP PASVLLFDIE YIGKA 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 605 C HA 0.000 nan 4.460 nan 0.000 0.325 605 C C 0.000 174.842 174.990 -0.247 0.000 1.270 605 C CA 0.000 58.899 59.018 -0.199 0.000 1.963 605 C CB 0.000 27.612 27.740 -0.213 0.000 2.134 606 E N -0.065 119.959 120.200 -0.294 0.000 7.586 606 E HA -0.193 4.157 4.350 -0.001 0.000 0.459 606 E C -0.948 175.462 176.600 -0.317 0.000 0.356 606 E CA 0.396 56.651 56.400 -0.242 0.000 0.644 606 E CB -0.334 29.297 29.700 -0.114 0.000 0.967 606 E HN 0.485 nan 8.360 nan 0.000 0.271 607 F N 2.824 122.718 119.950 -0.093 0.000 2.375 607 F HA 0.308 4.835 4.527 -0.001 0.000 0.333 607 F C 1.167 176.858 175.800 -0.182 0.000 1.104 607 F CA 0.113 58.026 58.000 -0.144 0.000 1.149 607 F CB 1.804 40.764 39.000 -0.067 0.000 1.190 607 F HN 0.293 nan 8.300 nan 0.000 0.533 608 S N 2.367 118.004 115.700 -0.105 0.000 2.422 608 S HA 0.489 4.958 4.470 -0.001 0.000 0.308 608 S C -0.883 173.742 174.600 0.041 0.000 1.097 608 S CA -0.697 57.417 58.200 -0.143 0.000 1.099 608 S CB 0.254 63.183 63.200 -0.452 0.000 0.976 608 S HN 0.369 nan 8.310 nan 0.000 0.471 609 V N 6.234 126.193 119.914 0.075 0.000 2.368 609 V HA 0.355 4.474 4.120 -0.001 0.000 0.266 609 V C 0.779 176.932 176.094 0.099 0.000 1.045 609 V CA -0.589 61.761 62.300 0.083 0.000 0.899 609 V CB 0.668 32.520 31.823 0.047 0.000 1.006 609 V HN 0.987 nan 8.190 nan 0.000 0.470 610 S N 5.635 121.409 115.700 0.124 0.000 2.614 610 S HA 0.355 4.825 4.470 -0.001 0.000 0.265 610 S C -1.479 173.154 174.600 0.054 0.000 1.303 610 S CA -0.972 57.288 58.200 0.101 0.000 1.000 610 S CB 1.107 64.366 63.200 0.099 0.000 0.935 610 S HN 0.476 nan 8.310 nan 0.000 0.551 611 P HA -0.172 nan 4.420 nan 0.000 0.216 611 P C 1.796 179.106 177.300 0.017 0.000 1.154 611 P CA 2.030 65.145 63.100 0.025 0.000 0.865 611 P CB -0.227 31.484 31.700 0.019 0.000 0.789 612 S N -2.341 113.367 115.700 0.014 0.000 2.447 612 S HA 0.065 4.535 4.470 -0.001 0.000 0.233 612 S C 1.777 176.379 174.600 0.004 0.000 1.006 612 S CA 1.188 59.391 58.200 0.005 0.000 0.957 612 S CB -1.067 62.133 63.200 -0.000 0.000 0.773 612 S HN 0.330 nan 8.310 nan 0.000 0.507 613 G N 0.079 108.885 108.800 0.010 0.000 2.218 613 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 613 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 613 G C -0.159 174.737 174.900 -0.007 0.000 0.994 613 G CA -0.075 45.024 45.100 -0.001 0.000 0.637 613 G HN 0.672 nan 8.290 nan 0.000 0.505 614 L N 2.095 123.323 121.223 0.009 0.000 2.418 614 L HA 0.729 5.069 4.340 -0.001 0.000 0.274 614 L C 0.518 177.422 176.870 0.058 0.000 1.135 614 L CA 0.363 55.213 54.840 0.017 0.000 0.870 614 L CB 0.598 42.669 42.059 0.020 0.000 1.154 614 L HN 0.898 nan 8.230 nan 0.000 0.462 615 A N 5.461 128.289 122.820 0.013 0.000 2.355 615 A HA 0.830 5.150 4.320 -0.001 0.000 0.324 615 A C -1.004 176.728 177.584 0.247 0.000 1.117 615 A CA -0.499 51.578 52.037 0.067 0.000 0.785 615 A CB 0.895 19.787 19.000 -0.181 0.000 1.254 615 A HN 0.781 nan 8.150 nan 0.000 0.453 616 F N -0.582 119.503 119.950 0.224 0.000 2.643 616 F HA 0.776 5.303 4.527 -0.001 0.000 0.314 616 F C -0.999 174.992 175.800 0.317 0.000 1.096 616 F CA -1.785 56.389 58.000 0.289 0.000 0.953 616 F CB 1.147 40.219 39.000 0.121 0.000 1.345 616 F HN 0.705 nan 8.300 nan 0.000 0.468 617 C N 2.632 121.984 119.300 0.087 0.000 2.727 617 C HA 0.410 4.869 4.460 -0.001 0.000 0.369 617 C C -1.482 173.552 174.990 0.074 0.000 1.067 617 C CA -0.601 58.324 59.018 -0.155 0.000 1.273 617 C CB 0.098 27.660 27.740 -0.297 0.000 1.778 617 C HN 0.813 nan 8.230 nan 0.000 0.467 618 D N 4.887 125.360 120.400 0.122 0.000 2.374 618 D HA 0.127 4.766 4.640 -0.001 0.000 0.240 618 D C 1.016 177.357 176.300 0.069 0.000 1.229 618 D CA 0.072 54.170 54.000 0.163 0.000 0.895 618 D CB 1.220 42.145 40.800 0.210 0.000 1.046 618 D HN 0.525 nan 8.370 nan 0.000 0.498 619 K N 0.732 121.167 120.400 0.059 0.000 2.097 619 K HA 0.018 4.337 4.320 -0.001 0.000 0.205 619 K C 0.544 177.169 176.600 0.042 0.000 1.050 619 K CA 0.699 57.004 56.287 0.029 0.000 0.938 619 K CB 0.388 32.907 32.500 0.033 0.000 0.718 619 K HN 0.201 nan 8.250 nan 0.000 0.442 620 V N 1.667 121.622 119.914 0.068 0.000 2.567 620 V HA 0.161 4.280 4.120 -0.001 0.000 0.298 620 V C -0.354 175.796 176.094 0.094 0.000 1.047 620 V CA -1.025 61.319 62.300 0.074 0.000 0.880 620 V CB 2.135 34.005 31.823 0.078 0.000 1.009 620 V HN -0.235 nan 8.190 nan 0.000 0.429 621 V N 3.900 123.868 119.914 0.089 0.000 2.637 621 V HA 0.424 4.544 4.120 -0.001 0.000 0.296 621 V C 1.367 177.525 176.094 0.106 0.000 1.046 621 V CA 0.557 62.912 62.300 0.093 0.000 1.066 621 V CB 1.206 33.078 31.823 0.081 0.000 0.968 621 V HN 1.008 nan 8.190 nan 0.000 0.483 622 G N 3.093 111.943 108.800 0.083 0.000 2.699 622 G HA2 0.112 4.072 3.960 -0.001 0.000 0.246 622 G HA3 0.112 4.072 3.960 -0.001 0.000 0.246 622 G C 0.142 175.085 174.900 0.072 0.000 1.219 622 G CA 0.242 45.370 45.100 0.046 0.000 0.866 622 G HN 0.987 nan 8.290 nan 0.000 0.572 623 Y N -1.712 118.587 120.300 -0.002 0.000 2.445 623 Y HA 0.498 5.048 4.550 -0.001 0.000 0.247 623 Y C 1.165 177.057 175.900 -0.013 0.000 1.129 623 Y CA -0.486 57.611 58.100 -0.005 0.000 1.251 623 Y CB -0.279 38.175 38.460 -0.009 0.000 1.176 623 Y HN 0.582 nan 8.280 nan 0.000 0.522 624 G N 0.868 109.369 108.800 -0.499 0.000 2.857 624 G HA2 0.546 4.506 3.960 -0.001 0.000 0.217 624 G HA3 0.546 4.506 3.960 -0.001 0.000 0.217 624 G C -2.718 172.077 174.900 -0.174 0.000 1.357 624 G CA -1.972 42.923 45.100 -0.340 0.000 1.033 624 G HN -0.054 nan 8.290 nan 0.000 0.571 625 P HA 0.185 nan 4.420 nan 0.000 0.272 625 P C -0.198 177.095 177.300 -0.011 0.000 1.240 625 P CA -0.304 62.762 63.100 -0.057 0.000 0.791 625 P CB 0.519 32.191 31.700 -0.047 0.000 0.978 626 E N 0.546 120.755 120.200 0.016 0.000 2.349 626 E HA 0.504 4.853 4.350 -0.001 0.000 0.262 626 E C -0.543 176.104 176.600 0.078 0.000 1.088 626 E CA -1.091 55.337 56.400 0.045 0.000 0.899 626 E CB 0.567 30.267 29.700 0.000 0.000 1.044 626 E HN 0.355 nan 8.360 nan 0.000 0.420 627 A N 1.854 124.711 122.820 0.063 0.000 2.407 627 A HA 0.326 4.645 4.320 -0.001 0.000 0.248 627 A C -0.245 177.307 177.584 -0.053 0.000 1.082 627 A CA -0.583 51.443 52.037 -0.019 0.000 0.785 627 A CB 0.959 19.750 19.000 -0.349 0.000 1.020 627 A HN 0.464 nan 8.150 nan 0.000 0.489 628 V N 2.797 122.683 119.914 -0.046 0.000 2.628 628 V HA 0.470 4.590 4.120 -0.001 0.000 0.306 628 V C 0.249 176.303 176.094 -0.066 0.000 1.045 628 V CA -0.992 61.279 62.300 -0.049 0.000 0.905 628 V CB 1.556 33.362 31.823 -0.029 0.000 0.997 628 V HN 1.044 nan 8.190 nan 0.000 0.436 629 K N 4.446 124.811 120.400 -0.058 0.000 2.485 629 K HA 0.335 4.654 4.320 -0.001 0.000 0.277 629 K C 1.135 177.706 176.600 -0.049 0.000 0.990 629 K CA 1.174 57.428 56.287 -0.055 0.000 0.994 629 K CB 0.338 32.813 32.500 -0.041 0.000 0.906 629 K HN 1.616 nan 8.250 nan 0.000 0.488 630 G N 2.073 110.843 108.800 -0.050 0.000 2.184 630 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.264 630 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.264 630 G C 0.035 174.901 174.900 -0.056 0.000 0.975 630 G CA 0.766 45.840 45.100 -0.043 0.000 0.642 630 G HN 0.701 nan 8.290 nan 0.000 0.536 631 Q N -0.063 119.692 119.800 -0.075 0.000 2.288 631 Q HA 0.612 4.951 4.340 -0.001 0.000 0.254 631 Q C 0.089 176.013 176.000 -0.126 0.000 0.932 631 Q CA -0.948 54.808 55.803 -0.078 0.000 0.902 631 Q CB 0.716 29.418 28.738 -0.060 0.000 1.203 631 Q HN 0.311 nan 8.270 nan 0.000 0.415 632 L N 6.471 127.632 121.223 -0.103 0.000 2.361 632 L HA 0.321 4.661 4.340 -0.001 0.000 0.278 632 L C -0.591 176.193 176.870 -0.144 0.000 1.113 632 L CA 0.459 55.221 54.840 -0.131 0.000 0.849 632 L CB 0.245 42.264 42.059 -0.068 0.000 1.155 632 L HN 0.628 nan 8.230 nan 0.000 0.452 633 I N 1.287 121.697 120.570 -0.267 0.000 3.206 633 I HA 0.639 4.809 4.170 -0.001 0.000 0.313 633 I C -0.859 175.190 176.117 -0.113 0.000 1.103 633 I CA -1.131 60.072 61.300 -0.161 0.000 0.985 633 I CB 2.095 40.008 38.000 -0.145 0.000 1.240 633 I HN 0.379 nan 8.210 nan 0.000 0.464 634 K N 1.506 121.937 120.400 0.052 0.000 2.328 634 K HA 0.889 5.208 4.320 -0.001 0.000 0.246 634 K C -1.329 175.407 176.600 0.227 0.000 0.955 634 K CA -0.991 55.364 56.287 0.114 0.000 0.817 634 K CB 2.328 34.857 32.500 0.048 0.000 1.208 634 K HN 0.889 nan 8.250 nan 0.000 0.432 635 A N 1.875 124.843 122.820 0.247 0.000 2.555 635 A HA 0.382 4.701 4.320 -0.001 0.000 0.297 635 A C -1.685 176.022 177.584 0.205 0.000 1.060 635 A CA -0.780 51.431 52.037 0.290 0.000 0.710 635 A CB 0.900 20.155 19.000 0.425 0.000 1.282 635 A HN 0.680 nan 8.150 nan 0.000 0.399 636 H N 0.262 119.460 119.070 0.213 0.000 2.496 636 H HA 0.752 5.307 4.556 -0.001 0.000 0.342 636 H C -0.936 174.521 175.328 0.216 0.000 1.170 636 H CA 0.688 56.757 56.048 0.034 0.000 1.274 636 H CB 1.683 31.364 29.762 -0.135 0.000 1.538 636 H HN 0.829 nan 8.280 nan 0.000 0.542 637 Y N -1.917 118.492 120.300 0.182 0.000 2.702 637 Y HA 0.501 5.050 4.550 -0.001 0.000 0.336 637 Y C -2.176 173.906 175.900 0.304 0.000 1.203 637 Y CA -0.980 57.303 58.100 0.305 0.000 1.072 637 Y CB 0.499 39.253 38.460 0.490 0.000 1.327 637 Y HN 0.221 nan 8.280 nan 0.000 0.456 638 V N 1.762 121.932 119.914 0.427 0.000 2.623 638 V HA 0.819 4.938 4.120 -0.001 0.000 0.304 638 V C -0.084 176.086 176.094 0.126 0.000 1.054 638 V CA -0.260 62.156 62.300 0.192 0.000 0.882 638 V CB 1.720 33.623 31.823 0.134 0.000 1.002 638 V HN 1.226 nan 8.190 nan 0.000 0.424 639 G N 3.162 111.787 108.800 -0.292 0.000 2.415 639 G HA2 0.723 4.682 3.960 -0.001 0.000 0.327 639 G HA3 0.723 4.682 3.960 -0.001 0.000 0.327 639 G C -1.063 173.093 174.900 -1.239 0.000 1.182 639 G CA -0.524 43.877 45.100 -1.164 0.000 0.924 639 G HN 0.664 nan 8.290 nan 0.000 0.470 640 K N 2.352 122.406 120.400 -0.577 0.000 2.502 640 K HA 0.494 4.814 4.320 -0.001 0.000 0.257 640 K C -0.682 176.068 176.600 0.251 0.000 0.938 640 K CA -0.801 55.423 56.287 -0.104 0.000 0.819 640 K CB 1.953 34.413 32.500 -0.068 0.000 1.333 640 K HN 0.399 nan 8.250 nan 0.000 0.434 641 L N 2.596 123.990 121.223 0.286 0.000 2.456 641 L HA 0.221 4.560 4.340 -0.001 0.000 0.257 641 L C 0.715 177.655 176.870 0.118 0.000 1.162 641 L CA -0.239 54.715 54.840 0.190 0.000 0.808 641 L CB 0.843 42.987 42.059 0.141 0.000 1.136 641 L HN 0.752 nan 8.230 nan 0.000 0.466 642 E N -0.182 120.071 120.200 0.088 0.000 2.512 642 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 642 E C 0.713 177.350 176.600 0.062 0.000 1.083 642 E CA 0.263 56.709 56.400 0.076 0.000 0.873 642 E CB -0.410 29.331 29.700 0.067 0.000 0.897 642 E HN 0.628 nan 8.360 nan 0.000 0.514 643 N N -0.836 117.899 118.700 0.059 0.000 2.280 643 N HA 0.084 4.823 4.740 -0.001 0.000 0.192 643 N C 1.250 176.788 175.510 0.046 0.000 1.109 643 N CA 0.251 53.329 53.050 0.046 0.000 0.855 643 N CB 0.620 39.131 38.487 0.040 0.000 0.974 643 N HN 0.136 nan 8.380 nan 0.000 0.482 644 G N 1.191 110.024 108.800 0.055 0.000 2.234 644 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.235 644 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.235 644 G C -0.035 174.891 174.900 0.043 0.000 0.997 644 G CA -0.067 45.059 45.100 0.044 0.000 0.623 644 G HN 0.433 nan 8.290 nan 0.000 0.514 645 K N 1.309 121.746 120.400 0.062 0.000 2.416 645 K HA 0.424 4.743 4.320 -0.001 0.000 0.283 645 K C 0.422 177.071 176.600 0.081 0.000 1.037 645 K CA -0.251 56.078 56.287 0.069 0.000 0.995 645 K CB 0.519 33.070 32.500 0.085 0.000 0.938 645 K HN 0.051 nan 8.250 nan 0.000 0.475 646 V N 7.230 127.157 119.914 0.021 0.000 2.488 646 V HA 0.053 4.173 4.120 -0.001 0.000 0.277 646 V C 0.609 176.694 176.094 -0.015 0.000 1.046 646 V CA -0.103 62.152 62.300 -0.076 0.000 0.986 646 V CB 0.419 32.192 31.823 -0.083 0.000 0.989 646 V HN 0.800 nan 8.190 nan 0.000 0.475 647 F N 1.066 121.020 119.950 0.006 0.000 2.720 647 F HA 0.612 5.138 4.527 -0.001 0.000 0.301 647 F C 0.339 176.170 175.800 0.051 0.000 1.103 647 F CA -0.351 57.658 58.000 0.015 0.000 1.291 647 F CB 0.470 39.468 39.000 -0.002 0.000 1.086 647 F HN 0.496 nan 8.300 nan 0.000 0.592 648 D N -0.048 120.197 120.400 -0.257 0.000 2.720 648 D HA 0.435 5.074 4.640 -0.001 0.000 0.239 648 D C -1.549 174.714 176.300 -0.061 0.000 1.218 648 D CA -0.140 53.859 54.000 -0.002 0.000 0.748 648 D CB 1.966 42.940 40.800 0.291 0.000 1.387 648 D HN 0.189 nan 8.370 nan 0.000 0.438 649 S N 0.195 115.842 115.700 -0.089 0.000 2.556 649 S HA 0.388 4.857 4.470 -0.001 0.000 0.280 649 S C 0.674 174.960 174.600 -0.524 0.000 1.141 649 S CA 0.121 58.099 58.200 -0.370 0.000 0.883 649 S CB 0.927 64.079 63.200 -0.079 0.000 1.103 649 S HN 0.638 nan 8.310 nan 0.000 0.453 650 S N 1.663 116.748 115.700 -1.026 0.000 2.419 650 S HA -0.124 4.345 4.470 -0.001 0.000 0.233 650 S C 1.284 175.697 174.600 -0.310 0.000 1.016 650 S CA 1.037 58.882 58.200 -0.591 0.000 0.974 650 S CB -1.101 61.790 63.200 -0.515 0.000 0.786 650 S HN 0.794 nan 8.310 nan 0.000 0.492 651 Y N 2.295 122.552 120.300 -0.071 0.000 2.314 651 Y HA 0.048 4.598 4.550 -0.001 0.000 0.293 651 Y C 2.842 178.724 175.900 -0.031 0.000 1.129 651 Y CA 0.910 58.988 58.100 -0.036 0.000 1.201 651 Y CB -0.427 37.985 38.460 -0.080 0.000 0.999 651 Y HN 0.377 nan 8.280 nan 0.000 0.541 652 N N 1.015 119.762 118.700 0.078 0.000 2.409 652 N HA -0.114 4.625 4.740 -0.001 0.000 0.179 652 N C 1.363 176.892 175.510 0.033 0.000 1.032 652 N CA 0.637 53.717 53.050 0.049 0.000 0.898 652 N CB 0.039 38.543 38.487 0.028 0.000 0.971 652 N HN 0.368 nan 8.380 nan 0.000 0.441 653 R N -0.718 119.790 120.500 0.013 0.000 2.246 653 R HA 0.119 4.459 4.340 -0.001 0.000 0.199 653 R C 1.143 177.463 176.300 0.033 0.000 0.984 653 R CA 0.636 56.749 56.100 0.022 0.000 1.015 653 R CB 0.174 30.485 30.300 0.018 0.000 0.930 653 R HN 0.282 nan 8.270 nan 0.000 0.475 654 G N 1.867 110.694 108.800 0.046 0.000 2.176 654 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.253 654 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.253 654 G C -0.128 174.818 174.900 0.077 0.000 0.979 654 G CA 0.707 45.847 45.100 0.067 0.000 0.641 654 G HN 0.433 nan 8.290 nan 0.000 0.530 655 K N -1.297 119.137 120.400 0.057 0.000 2.597 655 K HA 0.642 4.961 4.320 -0.001 0.000 0.282 655 K C -3.534 173.015 176.600 -0.086 0.000 0.975 655 K CA -2.021 54.289 56.287 0.038 0.000 0.867 655 K CB 1.754 34.270 32.500 0.027 0.000 1.465 655 K HN -0.019 nan 8.250 nan 0.000 0.417 656 P HA 0.069 nan 4.420 nan 0.000 0.272 656 P C -0.998 176.259 177.300 -0.071 0.000 1.230 656 P CA -0.693 62.111 63.100 -0.492 0.000 0.788 656 P CB 0.372 31.741 31.700 -0.551 0.000 0.949 657 L N 1.851 123.137 121.223 0.106 0.000 2.281 657 L HA 0.351 4.690 4.340 -0.001 0.000 0.285 657 L C -0.391 176.678 176.870 0.331 0.000 1.074 657 L CA 0.642 55.622 54.840 0.233 0.000 0.817 657 L CB 0.162 42.397 42.059 0.293 0.000 1.168 657 L HN 0.244 nan 8.230 nan 0.000 0.434 658 T N 7.070 121.781 114.554 0.261 0.000 2.771 658 T HA 0.698 5.048 4.350 -0.001 0.000 0.281 658 T C -0.754 174.150 174.700 0.339 0.000 0.982 658 T CA -0.005 62.235 62.100 0.233 0.000 0.978 658 T CB 0.328 69.257 68.868 0.102 0.000 0.930 658 T HN 0.499 nan 8.240 nan 0.000 0.447 659 F N 0.080 120.051 119.950 0.035 0.000 2.741 659 F HA 0.678 5.205 4.527 -0.001 0.000 0.311 659 F C -0.946 174.864 175.800 0.017 0.000 1.149 659 F CA -1.740 56.270 58.000 0.017 0.000 0.930 659 F CB 1.342 40.345 39.000 0.004 0.000 1.312 659 F HN 0.325 nan 8.300 nan 0.000 0.450 660 R N 2.212 122.703 120.500 -0.015 0.000 2.234 660 R HA 0.592 4.932 4.340 -0.001 0.000 0.324 660 R C -1.049 175.207 176.300 -0.075 0.000 1.054 660 R CA -0.651 55.386 56.100 -0.104 0.000 0.912 660 R CB 0.863 31.158 30.300 -0.009 0.000 1.030 660 R HN 0.743 nan 8.270 nan 0.000 0.455 661 I N 3.872 124.305 120.570 -0.228 0.000 2.428 661 I HA 0.326 4.495 4.170 -0.001 0.000 0.289 661 I C 0.914 177.022 176.117 -0.015 0.000 1.019 661 I CA 0.805 62.050 61.300 -0.092 0.000 1.351 661 I CB 1.455 39.318 38.000 -0.228 0.000 1.412 661 I HN 0.900 nan 8.210 nan 0.000 0.513 662 G N 4.351 113.178 108.800 0.045 0.000 2.143 662 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.248 662 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.248 662 G C 0.421 175.327 174.900 0.011 0.000 0.991 662 G CA 0.491 45.599 45.100 0.012 0.000 0.689 662 G HN 1.514 nan 8.290 nan 0.000 0.522 663 V N -3.736 116.196 119.914 0.031 0.000 3.477 663 V HA 0.689 4.809 4.120 -0.001 0.000 0.297 663 V C 1.621 177.725 176.094 0.017 0.000 1.433 663 V CA 1.099 63.409 62.300 0.018 0.000 1.052 663 V CB 0.256 32.089 31.823 0.017 0.000 0.895 663 V HN 2.157 nan 8.190 nan 0.000 0.438 664 G N 0.720 109.532 108.800 0.021 0.000 2.131 664 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.201 664 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.201 664 G C 0.369 175.262 174.900 -0.013 0.000 1.000 664 G CA 0.457 45.555 45.100 -0.005 0.000 0.680 664 G HN 0.538 nan 8.290 nan 0.000 0.514 665 E N -0.870 119.340 120.200 0.016 0.000 2.299 665 E HA 0.249 4.598 4.350 -0.001 0.000 0.193 665 E C 1.407 177.932 176.600 -0.126 0.000 0.998 665 E CA 1.078 57.474 56.400 -0.007 0.000 0.851 665 E CB 0.365 30.117 29.700 0.088 0.000 0.795 665 E HN 0.835 nan 8.360 nan 0.000 0.492 666 V N -0.945 118.865 119.914 -0.173 0.000 3.113 666 V HA 0.399 4.518 4.120 -0.001 0.000 0.316 666 V C 0.351 176.274 176.094 -0.286 0.000 1.125 666 V CA -1.502 60.565 62.300 -0.388 0.000 1.026 666 V CB 1.321 32.773 31.823 -0.619 0.000 1.080 666 V HN 0.099 nan 8.190 nan 0.000 0.444 667 I N -1.185 119.139 120.570 -0.410 0.000 2.948 667 I HA 0.168 4.337 4.170 -0.001 0.000 0.290 667 I C 1.611 177.628 176.117 -0.167 0.000 1.226 667 I CA -0.022 61.083 61.300 -0.325 0.000 1.413 667 I CB 0.234 37.936 38.000 -0.497 0.000 1.352 667 I HN 0.902 nan 8.210 nan 0.000 0.597 668 K N 3.758 124.080 120.400 -0.129 0.000 2.113 668 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 668 K C 1.888 178.469 176.600 -0.032 0.000 1.047 668 K CA 1.978 58.226 56.287 -0.066 0.000 0.928 668 K CB -0.566 31.895 32.500 -0.065 0.000 0.716 668 K HN 1.015 nan 8.250 nan 0.000 0.446 669 G N -0.311 108.471 108.800 -0.031 0.000 2.470 669 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 669 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 669 G C 0.858 175.782 174.900 0.040 0.000 1.121 669 G CA 0.461 45.566 45.100 0.008 0.000 0.766 669 G HN 0.356 nan 8.290 nan 0.000 0.553 670 W N 0.897 122.048 121.300 -0.248 0.000 2.441 670 W HA 0.170 4.829 4.660 -0.002 0.000 0.302 670 W C 2.160 178.587 176.519 -0.154 0.000 1.191 670 W CA 0.826 58.011 57.345 -0.267 0.000 1.327 670 W CB -0.241 28.982 29.460 -0.396 0.000 1.128 670 W HN 0.091 nan 8.180 nan 0.000 0.522 671 D N -0.340 120.127 120.400 0.112 0.000 2.092 671 D HA -0.213 4.426 4.640 -0.001 0.000 0.193 671 D C 1.989 178.277 176.300 -0.021 0.000 0.994 671 D CA 1.705 55.737 54.000 0.053 0.000 0.828 671 D CB -0.600 40.219 40.800 0.032 0.000 0.963 671 D HN 0.274 nan 8.370 nan 0.000 0.450 672 Q N -0.314 119.466 119.800 -0.034 0.000 2.079 672 Q HA -0.024 4.315 4.340 -0.001 0.000 0.200 672 Q C 2.287 178.223 176.000 -0.105 0.000 0.974 672 Q CA 1.275 57.040 55.803 -0.063 0.000 0.840 672 Q CB -0.274 28.435 28.738 -0.048 0.000 0.898 672 Q HN 0.288 nan 8.270 nan 0.000 0.430 673 G N 0.339 109.075 108.800 -0.107 0.000 2.470 673 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.220 673 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.220 673 G C 1.303 176.074 174.900 -0.215 0.000 1.121 673 G CA 0.543 45.549 45.100 -0.156 0.000 0.766 673 G HN 0.212 nan 8.290 nan 0.000 0.553 674 I N -1.082 119.362 120.570 -0.211 0.000 2.947 674 I HA 0.172 4.342 4.170 -0.001 0.000 0.263 674 I C 2.176 178.147 176.117 -0.244 0.000 1.130 674 I CA 0.044 61.188 61.300 -0.260 0.000 1.448 674 I CB 0.100 37.935 38.000 -0.274 0.000 1.222 674 I HN 0.063 nan 8.210 nan 0.000 0.453 675 L N 0.909 122.023 121.223 -0.181 0.000 2.313 675 L HA 0.289 4.629 4.340 -0.001 0.000 0.214 675 L C 0.902 177.688 176.870 -0.140 0.000 1.119 675 L CA 1.064 55.812 54.840 -0.153 0.000 0.809 675 L CB -0.573 41.422 42.059 -0.107 0.000 0.933 675 L HN 0.361 nan 8.230 nan 0.000 0.449 676 G N -1.196 107.512 108.800 -0.154 0.000 2.707 676 G HA2 0.109 4.068 3.960 -0.001 0.000 0.686 676 G HA3 0.109 4.068 3.960 -0.001 0.000 0.686 676 G C -0.349 174.483 174.900 -0.113 0.000 1.315 676 G CA -0.114 44.888 45.100 -0.163 0.000 0.832 676 G HN 0.888 nan 8.290 nan 0.000 0.573 677 S N -1.205 114.432 115.700 -0.106 0.000 2.761 677 S HA 0.579 5.048 4.470 -0.001 0.000 0.290 677 S C -1.233 173.335 174.600 -0.053 0.000 1.222 677 S CA -0.050 58.110 58.200 -0.067 0.000 0.954 677 S CB 0.994 64.161 63.200 -0.054 0.000 1.281 677 S HN 1.004 nan 8.310 nan 0.000 0.527 678 D N 1.237 121.619 120.400 -0.030 0.000 2.451 678 D HA 0.473 5.112 4.640 -0.001 0.000 0.254 678 D C 1.381 177.680 176.300 -0.002 0.000 1.204 678 D CA 2.322 56.314 54.000 -0.014 0.000 0.896 678 D CB 0.081 40.878 40.800 -0.005 0.000 1.136 678 D HN 1.349 nan 8.370 nan 0.000 0.499 679 G N 2.405 111.210 108.800 0.010 0.000 2.179 679 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 679 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 679 G C 0.325 175.252 174.900 0.046 0.000 0.977 679 G CA -0.128 45.003 45.100 0.051 0.000 0.641 679 G HN 0.530 nan 8.290 nan 0.000 0.533 680 I N 1.423 121.948 120.570 -0.074 0.000 2.468 680 I HA 0.322 4.491 4.170 -0.001 0.000 0.284 680 I C -2.477 173.458 176.117 -0.303 0.000 1.038 680 I CA -2.363 58.763 61.300 -0.290 0.000 1.083 680 I CB 2.491 40.318 38.000 -0.289 0.000 1.223 680 I HN -0.158 nan 8.210 nan 0.000 0.443 681 P HA 0.319 nan 4.420 nan 0.000 0.274 681 P C -2.558 174.591 177.300 -0.252 0.000 1.237 681 P CA -1.404 61.566 63.100 -0.218 0.000 0.793 681 P CB 0.012 31.632 31.700 -0.133 0.000 0.977 682 P HA 0.234 nan 4.420 nan 0.000 0.274 682 P C -0.119 177.110 177.300 -0.119 0.000 1.246 682 P CA -0.008 63.004 63.100 -0.146 0.000 0.795 682 P CB 0.408 32.050 31.700 -0.097 0.000 1.006 683 M N 0.945 120.475 119.600 -0.118 0.000 2.247 683 M HA 0.285 4.765 4.480 -0.001 0.000 0.326 683 M C -0.119 176.237 176.300 0.092 0.000 1.134 683 M CA -0.140 55.146 55.300 -0.023 0.000 1.136 683 M CB 0.279 32.853 32.600 -0.044 0.000 1.454 683 M HN 0.129 nan 8.290 nan 0.000 0.467 684 L N 0.470 121.775 121.223 0.137 0.000 2.334 684 L HA 0.412 4.751 4.340 -0.001 0.000 0.273 684 L C 0.127 177.013 176.870 0.027 0.000 1.013 684 L CA -0.976 53.920 54.840 0.094 0.000 0.816 684 L CB 1.793 43.853 42.059 0.002 0.000 1.278 684 L HN 0.622 nan 8.230 nan 0.000 0.431 685 T N 1.701 116.111 114.554 -0.240 0.000 2.866 685 T HA 0.192 4.541 4.350 -0.001 0.000 0.293 685 T C 1.012 175.319 174.700 -0.655 0.000 1.005 685 T CA 1.359 63.033 62.100 -0.709 0.000 1.162 685 T CB 0.382 68.850 68.868 -0.667 0.000 0.968 685 T HN 1.058 nan 8.240 nan 0.000 0.530 686 G N 2.447 110.975 108.800 -0.454 0.000 2.175 686 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.244 686 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.244 686 G C 0.395 175.338 174.900 0.072 0.000 0.982 686 G CA -0.223 44.806 45.100 -0.118 0.000 0.641 686 G HN 1.121 nan 8.290 nan 0.000 0.527 687 G N -0.388 108.438 108.800 0.044 0.000 2.476 687 G HA2 0.562 4.521 3.960 -0.001 0.000 0.286 687 G HA3 0.562 4.521 3.960 -0.001 0.000 0.286 687 G C -0.299 174.683 174.900 0.138 0.000 1.177 687 G CA 0.088 45.256 45.100 0.113 0.000 0.870 687 G HN 0.499 nan 8.290 nan 0.000 0.528 688 K N 0.374 120.850 120.400 0.127 0.000 2.413 688 K HA 0.478 4.798 4.320 -0.001 0.000 0.257 688 K C -0.608 176.063 176.600 0.118 0.000 0.946 688 K CA -0.762 55.600 56.287 0.125 0.000 0.823 688 K CB 1.317 33.885 32.500 0.114 0.000 1.109 688 K HN 0.554 nan 8.250 nan 0.000 0.427 689 R N 2.598 123.168 120.500 0.116 0.000 2.628 689 R HA 0.337 4.676 4.340 -0.001 0.000 0.288 689 R C -1.294 175.096 176.300 0.150 0.000 0.980 689 R CA -0.428 55.754 56.100 0.137 0.000 0.891 689 R CB 2.028 32.401 30.300 0.122 0.000 1.188 689 R HN 0.535 nan 8.270 nan 0.000 0.450 690 T N 5.275 119.947 114.554 0.196 0.000 2.799 690 T HA 0.407 4.757 4.350 -0.001 0.000 0.286 690 T C -0.288 174.640 174.700 0.380 0.000 0.973 690 T CA -0.413 61.845 62.100 0.263 0.000 1.035 690 T CB 0.680 69.685 68.868 0.228 0.000 0.932 690 T HN 0.324 nan 8.240 nan 0.000 0.469 691 L N 3.029 124.455 121.223 0.337 0.000 2.346 691 L HA 0.631 4.970 4.340 -0.001 0.000 0.274 691 L C 0.248 177.239 176.870 0.201 0.000 1.007 691 L CA -0.988 54.012 54.840 0.267 0.000 0.818 691 L CB 2.019 44.162 42.059 0.140 0.000 1.284 691 L HN 0.429 nan 8.230 nan 0.000 0.424 692 R N 3.668 124.133 120.500 -0.058 0.000 2.337 692 R HA 0.592 4.932 4.340 -0.001 0.000 0.319 692 R C -1.353 174.899 176.300 -0.080 0.000 0.954 692 R CA -0.403 55.554 56.100 -0.239 0.000 0.840 692 R CB 0.800 30.567 30.300 -0.887 0.000 1.164 692 R HN 0.595 nan 8.270 nan 0.000 0.472 693 I N 6.807 127.410 120.570 0.054 0.000 2.330 693 I HA 0.366 4.536 4.170 -0.001 0.000 0.289 693 I C -2.106 174.030 176.117 0.033 0.000 1.001 693 I CA -2.720 58.619 61.300 0.065 0.000 1.193 693 I CB 1.912 40.007 38.000 0.159 0.000 1.345 693 I HN 0.396 nan 8.210 nan 0.000 0.461 694 P HA 0.115 nan 4.420 nan 0.000 0.269 694 P C -2.056 175.240 177.300 -0.007 0.000 1.215 694 P CA -1.032 62.063 63.100 -0.008 0.000 0.780 694 P CB 0.167 31.858 31.700 -0.015 0.000 0.898 695 P HA -0.214 nan 4.420 nan 0.000 0.216 695 P C 1.170 178.455 177.300 -0.025 0.000 1.153 695 P CA 1.647 64.742 63.100 -0.007 0.000 0.858 695 P CB -0.156 31.546 31.700 0.002 0.000 0.789 696 E N -0.514 119.673 120.200 -0.022 0.000 2.114 696 E HA -0.178 4.171 4.350 -0.001 0.000 0.199 696 E C 1.295 177.867 176.600 -0.046 0.000 1.008 696 E CA 1.029 57.412 56.400 -0.027 0.000 0.810 696 E CB -0.639 29.049 29.700 -0.020 0.000 0.739 696 E HN 0.291 nan 8.360 nan 0.000 0.456 697 L N -0.721 120.471 121.223 -0.051 0.000 2.685 697 L HA 0.293 4.632 4.340 -0.001 0.000 0.233 697 L C 0.781 177.575 176.870 -0.127 0.000 1.173 697 L CA -0.428 54.371 54.840 -0.069 0.000 0.961 697 L CB 0.110 42.145 42.059 -0.040 0.000 1.217 697 L HN 0.102 nan 8.230 nan 0.000 0.478 698 A N -1.157 121.559 122.820 -0.174 0.000 2.677 698 A HA 0.327 4.647 4.320 -0.001 0.000 0.197 698 A C 0.351 177.619 177.584 -0.526 0.000 1.471 698 A CA -0.112 51.694 52.037 -0.384 0.000 1.527 698 A CB -0.088 18.778 19.000 -0.223 0.000 1.695 698 A HN 0.137 nan 8.150 nan 0.000 0.557 699 Y N 1.101 121.381 120.300 -0.034 0.000 2.507 699 Y HA 0.415 4.964 4.550 -0.001 0.000 0.254 699 Y C 1.705 177.579 175.900 -0.044 0.000 1.171 699 Y CA 0.216 58.284 58.100 -0.053 0.000 1.238 699 Y CB 0.108 38.520 38.460 -0.079 0.000 1.148 699 Y HN 0.956 nan 8.280 nan 0.000 0.525 700 G N 1.808 110.633 108.800 0.043 0.000 2.578 700 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.284 700 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.284 700 G C 0.814 175.732 174.900 0.030 0.000 1.283 700 G CA 0.525 45.640 45.100 0.025 0.000 0.944 700 G HN 0.476 nan 8.290 nan 0.000 0.558 701 D N 0.562 120.971 120.400 0.016 0.000 2.378 701 D HA -0.059 4.581 4.640 -0.001 0.000 0.222 701 D C 1.191 177.496 176.300 0.008 0.000 0.980 701 D CA 1.017 55.022 54.000 0.009 0.000 0.907 701 D CB -0.001 40.801 40.800 0.004 0.000 0.899 701 D HN 0.676 nan 8.370 nan 0.000 0.527 702 R N 0.237 120.748 120.500 0.018 0.000 2.349 702 R HA 0.470 4.809 4.340 -0.001 0.000 0.299 702 R C 0.734 177.034 176.300 -0.001 0.000 1.027 702 R CA -0.368 55.736 56.100 0.008 0.000 0.958 702 R CB 1.187 31.495 30.300 0.013 0.000 1.047 702 R HN 0.038 nan 8.270 nan 0.000 0.468 703 G N 1.318 110.097 108.800 -0.034 0.000 2.583 703 G HA2 0.424 4.383 3.960 -0.001 0.000 0.275 703 G HA3 0.424 4.383 3.960 -0.001 0.000 0.275 703 G C -1.043 173.774 174.900 -0.139 0.000 1.342 703 G CA -0.018 45.039 45.100 -0.072 0.000 1.030 703 G HN 0.749 nan 8.290 nan 0.000 0.520 704 A N -2.719 119.965 122.820 -0.226 0.000 2.549 704 A HA 0.726 5.045 4.320 -0.001 0.000 0.297 704 A C 0.547 177.960 177.584 -0.286 0.000 1.061 704 A CA 0.438 52.238 52.037 -0.395 0.000 0.690 704 A CB 1.024 19.530 19.000 -0.824 0.000 1.287 704 A HN 2.587 nan 8.150 nan 0.000 0.402 705 G N -0.009 108.641 108.800 -0.250 0.000 2.338 705 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.296 705 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.296 705 G C 0.362 175.203 174.900 -0.098 0.000 1.040 705 G CA 0.367 45.381 45.100 -0.143 0.000 1.004 705 G HN 1.289 nan 8.290 nan 0.000 0.509 706 C N -0.406 118.838 119.300 -0.094 0.000 2.443 706 C HA 0.896 5.356 4.460 -0.001 0.000 0.369 706 C C 0.723 175.686 174.990 -0.045 0.000 1.241 706 C CA -0.480 58.499 59.018 -0.065 0.000 2.413 706 C CB 1.652 29.354 27.740 -0.063 0.000 2.451 706 C HN 0.750 nan 8.230 nan 0.000 0.595 707 K N 0.220 120.600 120.400 -0.033 0.000 2.589 707 K HA 0.404 4.723 4.320 -0.001 0.000 0.298 707 K C -0.008 176.581 176.600 -0.018 0.000 1.136 707 K CA 0.394 56.667 56.287 -0.024 0.000 1.020 707 K CB 0.352 32.840 32.500 -0.019 0.000 1.345 707 K HN 1.392 nan 8.250 nan 0.000 0.478 708 G N 2.745 111.535 108.800 -0.017 0.000 2.338 708 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.296 708 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.296 708 G C 0.805 175.698 174.900 -0.013 0.000 1.040 708 G CA 0.939 46.031 45.100 -0.013 0.000 1.004 708 G HN 1.728 nan 8.290 nan 0.000 0.509 709 G N -1.990 106.800 108.800 -0.016 0.000 2.268 709 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.240 709 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.240 709 G C 0.595 175.485 174.900 -0.017 0.000 1.010 709 G CA 0.624 45.715 45.100 -0.015 0.000 0.618 709 G HN 1.829 nan 8.290 nan 0.000 0.516 710 S N 0.319 116.008 115.700 -0.017 0.000 2.480 710 S HA 0.606 5.075 4.470 -0.001 0.000 0.286 710 S C 0.114 174.698 174.600 -0.028 0.000 1.180 710 S CA -0.160 58.029 58.200 -0.018 0.000 1.075 710 S CB 1.710 64.903 63.200 -0.012 0.000 0.996 710 S HN 0.643 nan 8.310 nan 0.000 0.487 711 C N 3.288 122.569 119.300 -0.033 0.000 2.417 711 C HA 0.397 4.856 4.460 -0.001 0.000 0.324 711 C C 1.579 176.538 174.990 -0.051 0.000 1.240 711 C CA -0.695 58.292 59.018 -0.053 0.000 1.632 711 C CB 0.856 28.557 27.740 -0.064 0.000 2.241 711 C HN 0.992 nan 8.230 nan 0.000 0.499 712 L N 2.793 123.977 121.223 -0.065 0.000 2.109 712 L HA 0.300 4.639 4.340 -0.001 0.000 0.207 712 L C 0.402 177.218 176.870 -0.090 0.000 1.086 712 L CA 1.978 56.793 54.840 -0.041 0.000 0.760 712 L CB -0.030 42.015 42.059 -0.023 0.000 0.910 712 L HN 0.635 nan 8.230 nan 0.000 0.437 713 I N 1.827 122.292 120.570 -0.175 0.000 2.411 713 I HA 0.302 4.471 4.170 -0.001 0.000 0.284 713 I C -2.228 173.806 176.117 -0.138 0.000 1.012 713 I CA -2.024 59.138 61.300 -0.229 0.000 1.119 713 I CB 1.540 39.298 38.000 -0.404 0.000 1.261 713 I HN -0.013 nan 8.210 nan 0.000 0.448 714 P HA 0.208 nan 4.420 nan 0.000 0.272 714 P C -2.625 174.650 177.300 -0.042 0.000 1.240 714 P CA -1.472 61.596 63.100 -0.053 0.000 0.791 714 P CB -0.292 31.389 31.700 -0.032 0.000 0.978 715 P HA -0.010 nan 4.420 nan 0.000 0.267 715 P C 0.166 177.463 177.300 -0.005 0.000 1.200 715 P CA 1.231 64.324 63.100 -0.012 0.000 0.772 715 P CB -0.221 31.473 31.700 -0.011 0.000 0.855 716 A N 1.254 124.077 122.820 0.006 0.000 2.822 716 A HA -0.181 4.139 4.320 -0.001 0.000 0.287 716 A C 0.453 178.040 177.584 0.005 0.000 1.479 716 A CA 0.811 52.852 52.037 0.006 0.000 0.779 716 A CB -2.471 16.531 19.000 0.002 0.000 1.022 716 A HN 0.383 nan 8.150 nan 0.000 0.532 717 S N -0.723 114.980 115.700 0.005 0.000 2.525 717 S HA 0.501 4.970 4.470 -0.001 0.000 0.278 717 S C 0.478 175.087 174.600 0.016 0.000 1.234 717 S CA -0.304 57.896 58.200 0.000 0.000 1.058 717 S CB 1.688 64.870 63.200 -0.030 0.000 0.983 717 S HN 0.757 nan 8.310 nan 0.000 0.495 718 V N 4.768 124.695 119.914 0.021 0.000 2.530 718 V HA 0.291 4.411 4.120 -0.001 0.000 0.282 718 V C -0.037 176.097 176.094 0.067 0.000 1.048 718 V CA -0.296 62.023 62.300 0.032 0.000 0.997 718 V CB 0.545 32.376 31.823 0.013 0.000 0.987 718 V HN 0.658 nan 8.190 nan 0.000 0.477 719 L N 6.076 127.373 121.223 0.123 0.000 2.325 719 L HA 0.600 4.940 4.340 -0.001 0.000 0.278 719 L C -0.596 176.416 176.870 0.236 0.000 1.023 719 L CA -0.550 54.415 54.840 0.207 0.000 0.811 719 L CB 1.631 43.906 42.059 0.360 0.000 1.249 719 L HN 0.394 nan 8.230 nan 0.000 0.431 720 L N 3.048 124.371 121.223 0.167 0.000 2.313 720 L HA 0.531 4.870 4.340 -0.001 0.000 0.283 720 L C -1.076 175.844 176.870 0.084 0.000 1.013 720 L CA -0.204 54.741 54.840 0.176 0.000 0.816 720 L CB 1.436 43.588 42.059 0.155 0.000 1.236 720 L HN 0.375 nan 8.230 nan 0.000 0.419 721 F N 0.852 120.939 119.950 0.229 0.000 2.540 721 F HA 0.344 4.871 4.527 -0.001 0.000 0.317 721 F C -0.175 175.724 175.800 0.164 0.000 1.104 721 F CA -0.724 57.410 58.000 0.224 0.000 0.913 721 F CB 2.031 41.178 39.000 0.244 0.000 1.170 721 F HN 0.322 nan 8.300 nan 0.000 0.450 722 D N 3.512 124.128 120.400 0.360 0.000 2.392 722 D HA 0.468 5.107 4.640 -0.001 0.000 0.228 722 D C -0.623 175.841 176.300 0.274 0.000 1.074 722 D CA 0.087 54.240 54.000 0.255 0.000 0.838 722 D CB 0.960 41.880 40.800 0.199 0.000 1.067 722 D HN 0.261 nan 8.370 nan 0.000 0.511 723 I N 2.425 123.090 120.570 0.158 0.000 2.377 723 I HA 0.222 4.391 4.170 -0.001 0.000 0.293 723 I C 0.167 176.358 176.117 0.125 0.000 0.987 723 I CA -0.695 60.648 61.300 0.073 0.000 1.185 723 I CB 1.522 39.366 38.000 -0.260 0.000 1.341 723 I HN 0.042 nan 8.210 nan 0.000 0.455 724 E N 6.750 127.069 120.200 0.199 0.000 2.101 724 E HA 0.118 4.467 4.350 -0.001 0.000 0.260 724 E C -1.069 175.684 176.600 0.255 0.000 0.897 724 E CA -0.460 56.077 56.400 0.227 0.000 0.744 724 E CB 1.562 31.431 29.700 0.280 0.000 1.140 724 E HN 0.520 nan 8.360 nan 0.000 0.419 725 Y N 4.354 124.686 120.300 0.055 0.000 2.624 725 Y HA 0.089 4.638 4.550 -0.002 0.000 0.354 725 Y C 1.018 176.937 175.900 0.032 0.000 1.051 725 Y CA -0.386 57.728 58.100 0.024 0.000 1.377 725 Y CB 0.203 38.646 38.460 -0.028 0.000 1.168 725 Y HN 0.498 nan 8.280 nan 0.000 0.525 726 I N 5.145 125.752 120.570 0.061 0.000 2.353 726 I HA 0.027 4.197 4.170 -0.001 0.000 0.248 726 I C 1.420 177.342 176.117 -0.325 0.000 1.119 726 I CA 1.303 62.562 61.300 -0.068 0.000 1.417 726 I CB -0.419 37.608 38.000 0.044 0.000 1.078 726 I HN 0.857 nan 8.210 nan 0.000 0.421 727 G N 0.378 108.889 108.800 -0.481 0.000 2.325 727 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.285 727 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.285 727 G C -0.990 173.836 174.900 -0.124 0.000 1.303 727 G CA -0.863 43.920 45.100 -0.528 0.000 0.970 727 G HN -0.014 nan 8.290 nan 0.000 0.490 728 K N 0.400 120.749 120.400 -0.084 0.000 2.436 728 K HA 0.536 4.855 4.320 -0.001 0.000 0.275 728 K C 0.920 177.505 176.600 -0.025 0.000 0.999 728 K CA 0.467 56.740 56.287 -0.024 0.000 0.980 728 K CB 0.713 33.195 32.500 -0.029 0.000 0.919 728 K HN 0.941 nan 8.250 nan 0.000 0.484 729 A N 0.000 122.808 122.820 -0.020 0.000 2.254 729 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 729 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 729 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 729 A HN 0.000 nan 8.150 nan 0.000 0.486