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 1rr9_1_D DATA FIRST_RESID 594 DATA SEQUENCE RVGQVTGLAW TEVGGDLLTI ETAcVPGKGK LTYTGSLGEV MQESIQAALT DATA SEQUENCE VVRARAEKLG INPDFYEKRD IHVHVPEGAT PKDGPAAGIA MCTALVScLT DATA SEQUENCE GNPVRADVAM TGEITLRGQV LPIGGLKEKL LAAHRGGIKT VLIPFENKRD DATA SEQUENCE LEEIPDNVIA DLDIHPVKRI EEVLTLALQN EP 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 594 R HA 0.000 nan 4.340 nan 0.000 0.208 594 R C 0.000 176.298 176.300 -0.004 0.000 0.893 594 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 594 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 595 V N -0.596 119.315 119.914 -0.005 0.000 2.481 595 V HA 0.802 4.922 4.120 -0.000 0.000 0.286 595 V C 0.738 176.831 176.094 -0.003 0.000 1.042 595 V CA 0.747 63.043 62.300 -0.006 0.000 0.928 595 V CB 1.187 33.005 31.823 -0.009 0.000 0.986 595 V HN 0.460 nan 8.190 nan 0.000 0.462 596 G N 2.921 111.720 108.800 -0.001 0.000 2.176 596 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.253 596 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.253 596 G C 0.049 174.955 174.900 0.010 0.000 0.979 596 G CA 0.324 45.428 45.100 0.006 0.000 0.641 596 G HN 1.018 nan 8.290 nan 0.000 0.530 597 Q N -0.045 119.758 119.800 0.005 0.000 2.330 597 Q HA 0.691 5.031 4.340 -0.000 0.000 0.269 597 Q C -0.632 175.370 176.000 0.004 0.000 1.022 597 Q CA -0.519 55.288 55.803 0.006 0.000 0.796 597 Q CB 2.767 31.507 28.738 0.004 0.000 1.271 597 Q HN 0.388 nan 8.270 nan 0.000 0.450 598 V N 1.415 121.332 119.914 0.005 0.000 2.760 598 V HA 0.450 4.570 4.120 -0.000 0.000 0.309 598 V C -0.247 175.849 176.094 0.003 0.000 1.077 598 V CA -0.743 61.559 62.300 0.004 0.000 0.910 598 V CB 2.407 34.233 31.823 0.005 0.000 1.008 598 V HN 0.720 nan 8.190 nan 0.000 0.424 599 T N 3.252 117.808 114.554 0.003 0.000 2.817 599 T HA 0.646 4.996 4.350 -0.000 0.000 0.293 599 T C 0.369 175.073 174.700 0.006 0.000 0.964 599 T CA -0.035 62.066 62.100 0.003 0.000 1.085 599 T CB 1.304 70.174 68.868 0.004 0.000 0.921 599 T HN 1.032 nan 8.240 nan 0.000 0.502 600 G N 1.558 110.360 108.800 0.003 0.000 2.630 600 G HA2 0.654 4.614 3.960 -0.000 0.000 0.296 600 G HA3 0.654 4.614 3.960 -0.000 0.000 0.296 600 G C -1.767 173.138 174.900 0.007 0.000 1.285 600 G CA -0.710 44.395 45.100 0.008 0.000 0.958 600 G HN 0.516 nan 8.290 nan 0.000 0.479 601 L N 1.012 122.245 121.223 0.015 0.000 2.377 601 L HA 0.786 5.126 4.340 -0.000 0.000 0.270 601 L C 0.370 177.259 176.870 0.031 0.000 0.991 601 L CA -0.852 53.998 54.840 0.017 0.000 0.851 601 L CB 0.682 42.754 42.059 0.021 0.000 1.218 601 L HN 0.880 nan 8.230 nan 0.000 0.420 602 A N 2.146 124.986 122.820 0.032 0.000 2.564 602 A HA 0.674 4.994 4.320 -0.000 0.000 0.288 602 A C -1.774 175.865 177.584 0.092 0.000 1.164 602 A CA -0.706 51.377 52.037 0.077 0.000 0.712 602 A CB 0.617 19.664 19.000 0.078 0.000 1.303 602 A HN 0.545 nan 8.150 nan 0.000 0.418 603 W N 0.694 121.991 121.300 -0.006 0.000 2.181 603 W HA 0.489 5.149 4.660 -0.000 0.000 0.335 603 W C 0.222 176.738 176.519 -0.005 0.000 1.310 603 W CA 1.748 59.090 57.345 -0.004 0.000 1.226 603 W CB 0.792 30.250 29.460 -0.004 0.000 1.155 603 W HN 0.810 nan 8.180 nan 0.000 0.565 604 T N 4.629 118.440 114.554 -1.237 0.000 2.956 604 T HA 0.074 4.424 4.350 -0.000 0.000 0.312 604 T C 0.581 174.338 174.700 -1.572 0.000 1.151 604 T CA -0.427 60.993 62.100 -1.133 0.000 1.024 604 T CB 1.477 70.049 68.868 -0.492 0.000 1.140 604 T HN 0.745 nan 8.240 nan 0.000 0.473 605 E N 2.065 121.584 120.200 -1.135 0.000 2.013 605 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 605 E C 1.975 178.359 176.600 -0.360 0.000 1.018 605 E CA 2.774 58.827 56.400 -0.578 0.000 0.834 605 E CB -0.295 29.306 29.700 -0.166 0.000 0.770 605 E HN 0.588 nan 8.360 nan 0.000 0.459 606 V N -2.291 117.466 119.914 -0.263 0.000 2.214 606 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 606 V C 1.919 177.903 176.094 -0.183 0.000 1.047 606 V CA 2.223 64.421 62.300 -0.170 0.000 0.998 606 V CB -1.046 30.702 31.823 -0.125 0.000 0.633 606 V HN 0.562 nan 8.190 nan 0.000 0.446 607 G N -1.259 107.409 108.800 -0.221 0.000 3.743 607 G HA2 0.091 4.051 3.960 -0.000 0.000 0.220 607 G HA3 0.091 4.051 3.960 -0.000 0.000 0.220 607 G C 0.683 175.496 174.900 -0.145 0.000 0.914 607 G CA -0.093 44.897 45.100 -0.184 0.000 0.851 607 G HN 1.282 nan 8.290 nan 0.000 0.573 608 G N 1.162 109.884 108.800 -0.131 0.000 2.716 608 G HA2 0.426 4.385 3.960 -0.000 0.000 0.296 608 G HA3 0.426 4.385 3.960 -0.000 0.000 0.296 608 G C 0.381 175.221 174.900 -0.100 0.000 0.811 608 G CA 0.243 45.286 45.100 -0.095 0.000 1.758 608 G HN 0.084 nan 8.290 nan 0.000 0.512 609 D N 1.272 121.620 120.400 -0.087 0.000 2.351 609 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 609 D C 1.465 177.741 176.300 -0.040 0.000 0.968 609 D CA 0.425 54.384 54.000 -0.068 0.000 0.899 609 D CB 0.214 40.989 40.800 -0.042 0.000 0.907 609 D HN 0.365 nan 8.370 nan 0.000 0.514 610 L N 1.713 122.914 121.223 -0.036 0.000 2.448 610 L HA 0.121 4.460 4.340 -0.000 0.000 0.278 610 L C -0.062 176.790 176.870 -0.030 0.000 1.201 610 L CA -0.126 54.700 54.840 -0.023 0.000 1.036 610 L CB -0.131 41.917 42.059 -0.019 0.000 1.325 610 L HN -0.161 nan 8.230 nan 0.000 0.441 611 L N 2.462 123.670 121.223 -0.026 0.000 2.357 611 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 611 L C 0.327 177.184 176.870 -0.022 0.000 1.080 611 L CA -0.433 54.388 54.840 -0.031 0.000 0.803 611 L CB 1.427 43.468 42.059 -0.030 0.000 1.174 611 L HN 0.307 nan 8.230 nan 0.000 0.443 612 T N 3.148 117.685 114.554 -0.028 0.000 2.874 612 T HA 0.443 4.793 4.350 -0.000 0.000 0.321 612 T C -0.091 174.597 174.700 -0.020 0.000 1.075 612 T CA -0.415 61.674 62.100 -0.018 0.000 0.966 612 T CB 0.314 69.174 68.868 -0.014 0.000 1.001 612 T HN 0.118 nan 8.240 nan 0.000 0.476 613 I N 3.429 123.994 120.570 -0.008 0.000 2.529 613 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 613 I C 0.797 176.924 176.117 0.016 0.000 1.082 613 I CA 0.103 61.403 61.300 0.001 0.000 1.406 613 I CB 0.444 38.450 38.000 0.010 0.000 1.405 613 I HN 0.538 nan 8.210 nan 0.000 0.548 614 E N 3.572 123.792 120.200 0.034 0.000 2.277 614 E HA 0.759 5.108 4.350 -0.000 0.000 0.266 614 E C -0.857 175.782 176.600 0.066 0.000 0.901 614 E CA -0.853 55.574 56.400 0.046 0.000 0.782 614 E CB 2.274 32.012 29.700 0.062 0.000 1.228 614 E HN 0.647 nan 8.360 nan 0.000 0.424 615 T N -1.873 112.710 114.554 0.048 0.000 3.041 615 T HA 0.718 5.068 4.350 -0.000 0.000 0.321 615 T C -1.117 173.608 174.700 0.042 0.000 1.184 615 T CA -0.929 61.213 62.100 0.069 0.000 1.050 615 T CB 1.577 70.488 68.868 0.071 0.000 1.159 615 T HN 0.491 nan 8.240 nan 0.000 0.469 616 A N 1.151 124.008 122.820 0.061 0.000 2.371 616 A HA 0.736 5.056 4.320 -0.000 0.000 0.311 616 A C 0.391 178.027 177.584 0.087 0.000 1.068 616 A CA -0.845 51.220 52.037 0.046 0.000 0.744 616 A CB 0.744 19.752 19.000 0.012 0.000 1.239 616 A HN 1.834 nan 8.150 nan 0.000 0.435 617 c N 1.813 120.453 118.600 0.066 0.000 3.359 617 c HA 0.584 5.154 4.570 -0.000 0.000 0.194 617 c C 0.420 174.549 174.090 0.066 0.000 1.659 617 c CA -0.470 55.909 56.329 0.083 0.000 1.338 617 c CB -1.835 40.716 42.510 0.069 0.000 2.109 617 c HN 1.071 nan 8.230 nan 0.000 0.518 618 V N -1.586 118.365 119.914 0.061 0.000 3.376 618 V HA 0.565 4.684 4.120 -0.000 0.000 0.303 618 V C -1.976 174.147 176.094 0.048 0.000 1.100 618 V CA -1.130 61.197 62.300 0.045 0.000 1.126 618 V CB 0.041 31.888 31.823 0.040 0.000 1.085 618 V HN 0.481 nan 8.190 nan 0.000 0.480 619 P HA 0.440 nan 4.420 nan 0.000 0.271 619 P C 0.014 177.331 177.300 0.029 0.000 1.216 619 P CA 0.662 63.780 63.100 0.031 0.000 0.771 619 P CB 1.105 32.816 31.700 0.019 0.000 0.864 620 G N 2.677 111.494 108.800 0.028 0.000 2.793 620 G HA2 0.346 4.306 3.960 -0.000 0.000 0.248 620 G HA3 0.346 4.306 3.960 -0.000 0.000 0.248 620 G C -0.379 174.527 174.900 0.011 0.000 1.198 620 G CA -0.411 44.702 45.100 0.022 0.000 0.865 620 G HN 0.269 nan 8.290 nan 0.000 0.534 621 K N -0.004 120.402 120.400 0.010 0.000 2.536 621 K HA 0.386 4.705 4.320 -0.000 0.000 0.203 621 K C 0.660 177.265 176.600 0.008 0.000 1.063 621 K CA 0.306 56.594 56.287 0.001 0.000 1.063 621 K CB 1.286 33.787 32.500 0.001 0.000 0.843 621 K HN 1.696 nan 8.250 nan 0.000 0.521 622 G N 2.125 110.937 108.800 0.021 0.000 2.215 622 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.198 622 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.198 622 G C -0.293 174.632 174.900 0.042 0.000 1.047 622 G CA -0.196 44.929 45.100 0.041 0.000 0.747 622 G HN 0.200 nan 8.290 nan 0.000 0.495 623 K N 0.587 121.008 120.400 0.034 0.000 2.227 623 K HA 0.654 4.974 4.320 -0.000 0.000 0.280 623 K C 0.424 177.038 176.600 0.023 0.000 1.041 623 K CA -0.796 55.499 56.287 0.014 0.000 0.905 623 K CB 0.336 32.833 32.500 -0.005 0.000 1.068 623 K HN 0.236 nan 8.250 nan 0.000 0.470 624 L N 3.708 124.935 121.223 0.006 0.000 2.282 624 L HA 0.427 4.767 4.340 -0.000 0.000 0.288 624 L C 0.064 176.866 176.870 -0.114 0.000 1.033 624 L CA -0.702 54.154 54.840 0.027 0.000 0.807 624 L CB 1.610 43.720 42.059 0.085 0.000 1.209 624 L HN 0.686 nan 8.230 nan 0.000 0.423 625 T N 2.029 116.503 114.554 -0.133 0.000 2.956 625 T HA 0.684 5.034 4.350 -0.000 0.000 0.312 625 T C -1.531 173.025 174.700 -0.240 0.000 1.151 625 T CA -0.483 61.389 62.100 -0.380 0.000 1.024 625 T CB 1.220 69.844 68.868 -0.407 0.000 1.140 625 T HN 0.437 nan 8.240 nan 0.000 0.473 626 Y N 0.579 120.831 120.300 -0.081 0.000 2.401 626 Y HA 0.725 5.275 4.550 -0.000 0.000 0.330 626 Y C -0.147 175.798 175.900 0.076 0.000 1.071 626 Y CA -1.091 57.037 58.100 0.047 0.000 1.049 626 Y CB 1.041 39.547 38.460 0.076 0.000 1.239 626 Y HN 0.808 nan 8.280 nan 0.000 0.437 627 T N -1.678 113.101 114.554 0.375 0.000 2.858 627 T HA 0.804 5.154 4.350 -0.000 0.000 0.285 627 T C 0.498 175.386 174.700 0.313 0.000 1.052 627 T CA -0.849 61.463 62.100 0.354 0.000 1.009 627 T CB 1.353 70.471 68.868 0.417 0.000 1.241 627 T HN 1.918 nan 8.240 nan 0.000 0.542 628 G N -0.349 108.585 108.800 0.223 0.000 2.155 628 G HA2 0.054 4.014 3.960 -0.000 0.000 0.135 628 G HA3 0.054 4.014 3.960 -0.000 0.000 0.135 628 G C 0.288 175.217 174.900 0.048 0.000 1.023 628 G CA 0.076 45.188 45.100 0.020 0.000 0.688 628 G HN 1.640 nan 8.290 nan 0.000 0.499 629 S N -1.326 114.431 115.700 0.095 0.000 3.682 629 S HA -0.191 4.279 4.470 -0.000 0.000 0.354 629 S C 0.735 175.393 174.600 0.097 0.000 1.034 629 S CA 1.162 59.415 58.200 0.088 0.000 1.084 629 S CB -1.438 61.802 63.200 0.066 0.000 0.903 629 S HN 1.103 nan 8.310 nan 0.000 0.470 630 L N 1.103 122.393 121.223 0.111 0.000 2.331 630 L HA 0.573 4.912 4.340 -0.000 0.000 0.278 630 L C 1.358 178.291 176.870 0.106 0.000 1.106 630 L CA -0.303 54.601 54.840 0.107 0.000 0.824 630 L CB 0.327 42.449 42.059 0.105 0.000 1.142 630 L HN 0.340 nan 8.230 nan 0.000 0.443 631 G N 1.392 110.250 108.800 0.097 0.000 2.616 631 G HA2 0.132 4.092 3.960 -0.000 0.000 0.268 631 G HA3 0.132 4.092 3.960 -0.000 0.000 0.268 631 G C 0.498 175.425 174.900 0.045 0.000 1.213 631 G CA -0.374 44.767 45.100 0.069 0.000 0.926 631 G HN 0.827 nan 8.290 nan 0.000 0.523 632 E N -1.074 119.143 120.200 0.028 0.000 2.077 632 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 632 E C 2.713 179.309 176.600 -0.007 0.000 0.989 632 E CA 1.044 57.457 56.400 0.021 0.000 0.800 632 E CB -0.108 29.601 29.700 0.015 0.000 0.746 632 E HN 0.229 nan 8.360 nan 0.000 0.452 633 V N 1.357 121.260 119.914 -0.019 0.000 2.407 633 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 633 V C 2.334 178.406 176.094 -0.036 0.000 1.055 633 V CA 1.823 64.105 62.300 -0.030 0.000 1.049 633 V CB -0.377 31.423 31.823 -0.038 0.000 0.662 633 V HN 0.338 nan 8.190 nan 0.000 0.455 634 M N -0.563 119.021 119.600 -0.027 0.000 2.254 634 M HA -0.193 4.287 4.480 -0.000 0.000 0.265 634 M C 2.297 178.520 176.300 -0.129 0.000 1.066 634 M CA 1.656 56.931 55.300 -0.042 0.000 1.123 634 M CB -0.090 32.513 32.600 0.005 0.000 1.388 634 M HN 0.342 nan 8.290 nan 0.000 0.425 635 Q N 0.077 119.788 119.800 -0.149 0.000 2.079 635 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 635 Q C 1.810 177.598 176.000 -0.354 0.000 0.974 635 Q CA 1.806 57.380 55.803 -0.381 0.000 0.840 635 Q CB -0.225 28.448 28.738 -0.110 0.000 0.898 635 Q HN 0.644 nan 8.270 nan 0.000 0.430 636 E N 0.649 120.761 120.200 -0.146 0.000 2.110 636 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 636 E C 2.223 178.767 176.600 -0.093 0.000 0.988 636 E CA 1.323 57.669 56.400 -0.089 0.000 0.804 636 E CB -0.106 29.571 29.700 -0.039 0.000 0.745 636 E HN 0.307 nan 8.360 nan 0.000 0.458 637 S N 1.037 116.681 115.700 -0.093 0.000 2.399 637 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 637 S C 2.032 176.584 174.600 -0.081 0.000 1.022 637 S CA 0.733 58.893 58.200 -0.066 0.000 0.983 637 S CB -0.409 62.762 63.200 -0.048 0.000 0.803 637 S HN 0.195 nan 8.310 nan 0.000 0.480 638 I N 1.350 121.826 120.570 -0.157 0.000 2.315 638 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 638 I C 2.955 179.019 176.117 -0.088 0.000 1.117 638 I CA 1.262 62.469 61.300 -0.156 0.000 1.404 638 I CB -0.386 37.404 38.000 -0.350 0.000 1.071 638 I HN 0.408 nan 8.210 nan 0.000 0.419 639 Q N 0.542 120.281 119.800 -0.102 0.000 2.119 639 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 639 Q C 2.444 178.448 176.000 0.006 0.000 0.972 639 Q CA 1.643 57.438 55.803 -0.013 0.000 0.847 639 Q CB -0.193 28.544 28.738 -0.002 0.000 0.903 639 Q HN 0.565 nan 8.270 nan 0.000 0.433 640 A N 0.920 123.735 122.820 -0.009 0.000 1.929 640 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 640 A C 2.270 179.864 177.584 0.016 0.000 1.176 640 A CA 1.230 53.268 52.037 0.003 0.000 0.628 640 A CB -0.585 18.413 19.000 -0.005 0.000 0.816 640 A HN 0.365 nan 8.150 nan 0.000 0.444 641 A N -0.090 122.737 122.820 0.011 0.000 1.877 641 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 641 A C 2.199 179.816 177.584 0.055 0.000 1.186 641 A CA 1.515 53.567 52.037 0.025 0.000 0.620 641 A CB -0.699 18.310 19.000 0.015 0.000 0.822 641 A HN 0.507 nan 8.150 nan 0.000 0.443 642 L N -0.568 120.698 121.223 0.072 0.000 2.012 642 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 642 L C 2.664 179.616 176.870 0.135 0.000 1.073 642 L CA 2.207 57.125 54.840 0.130 0.000 0.748 642 L CB -0.554 41.589 42.059 0.140 0.000 0.891 642 L HN 0.417 nan 8.230 nan 0.000 0.431 643 T N -0.942 113.659 114.554 0.079 0.000 2.833 643 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 643 T C 1.901 176.641 174.700 0.067 0.000 1.054 643 T CA 1.256 63.391 62.100 0.057 0.000 1.135 643 T CB -0.156 68.724 68.868 0.021 0.000 0.869 643 T HN 0.148 nan 8.240 nan 0.000 0.466 644 V N 1.127 121.077 119.914 0.059 0.000 2.295 644 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 644 V C 2.624 178.762 176.094 0.072 0.000 1.049 644 V CA 1.367 63.698 62.300 0.051 0.000 1.024 644 V CB -0.650 31.194 31.823 0.036 0.000 0.648 644 V HN 0.317 nan 8.190 nan 0.000 0.447 645 V N -0.051 119.921 119.914 0.097 0.000 2.261 645 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 645 V C 2.582 178.793 176.094 0.195 0.000 1.047 645 V CA 2.248 64.612 62.300 0.107 0.000 1.015 645 V CB -0.803 31.075 31.823 0.091 0.000 0.642 645 V HN 0.489 nan 8.190 nan 0.000 0.446 646 R N 0.309 120.990 120.500 0.302 0.000 2.103 646 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 646 R C 2.394 178.807 176.300 0.189 0.000 1.142 646 R CA 1.641 57.942 56.100 0.335 0.000 0.960 646 R CB -0.717 29.683 30.300 0.166 0.000 0.858 646 R HN 0.551 nan 8.270 nan 0.000 0.439 647 A N 1.218 124.105 122.820 0.112 0.000 1.933 647 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 647 A C 1.632 179.259 177.584 0.071 0.000 1.175 647 A CA 1.162 53.242 52.037 0.071 0.000 0.628 647 A CB -0.142 18.884 19.000 0.044 0.000 0.814 647 A HN 0.241 nan 8.150 nan 0.000 0.444 648 R N -0.732 119.813 120.500 0.075 0.000 2.609 648 R HA 0.438 4.777 4.340 -0.000 0.000 0.326 648 R C 1.609 177.945 176.300 0.061 0.000 1.090 648 R CA 0.346 56.479 56.100 0.054 0.000 1.072 648 R CB 0.059 30.379 30.300 0.033 0.000 1.330 648 R HN 0.427 nan 8.270 nan 0.000 0.572 649 A N 1.893 124.778 122.820 0.108 0.000 1.849 649 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 649 A C 1.842 179.467 177.584 0.068 0.000 1.202 649 A CA 1.456 53.564 52.037 0.118 0.000 0.629 649 A CB -0.246 18.911 19.000 0.262 0.000 0.834 649 A HN 0.364 nan 8.150 nan 0.000 0.447 650 E N -0.331 119.914 120.200 0.075 0.000 2.118 650 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 650 E C 2.066 178.683 176.600 0.028 0.000 0.992 650 E CA 1.390 57.820 56.400 0.049 0.000 0.804 650 E CB -0.177 29.552 29.700 0.049 0.000 0.741 650 E HN 0.576 nan 8.360 nan 0.000 0.458 651 K N 0.331 120.747 120.400 0.027 0.000 2.209 651 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 651 K C 1.752 178.354 176.600 0.005 0.000 1.048 651 K CA 0.756 57.051 56.287 0.015 0.000 0.940 651 K CB 0.032 32.541 32.500 0.015 0.000 0.729 651 K HN 0.168 nan 8.250 nan 0.000 0.451 652 L N -0.209 121.014 121.223 0.001 0.000 2.611 652 L HA 0.150 4.490 4.340 -0.000 0.000 0.229 652 L C 0.952 177.807 176.870 -0.024 0.000 1.137 652 L CA 0.074 54.903 54.840 -0.017 0.000 0.901 652 L CB 0.136 42.175 42.059 -0.033 0.000 1.098 652 L HN 0.351 nan 8.230 nan 0.000 0.456 653 G N 1.032 109.826 108.800 -0.010 0.000 2.153 653 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 653 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 653 G C 0.255 175.144 174.900 -0.018 0.000 0.994 653 G CA 0.074 45.168 45.100 -0.010 0.000 0.698 653 G HN 0.330 nan 8.290 nan 0.000 0.521 654 I N 0.069 120.623 120.570 -0.025 0.000 2.577 654 I HA 0.223 4.393 4.170 -0.000 0.000 0.300 654 I C 0.738 176.878 176.117 0.039 0.000 0.990 654 I CA -1.003 60.267 61.300 -0.050 0.000 1.283 654 I CB 1.111 39.005 38.000 -0.176 0.000 1.411 654 I HN 0.123 nan 8.210 nan 0.000 0.515 655 N N 6.760 125.502 118.700 0.070 0.000 2.468 655 N HA 0.075 4.815 4.740 -0.000 0.000 0.265 655 N C -1.609 174.046 175.510 0.242 0.000 1.199 655 N CA -1.254 51.869 53.050 0.121 0.000 0.928 655 N CB 0.754 39.298 38.487 0.094 0.000 1.059 655 N HN 0.310 nan 8.380 nan 0.000 0.467 656 P HA -0.036 nan 4.420 nan 0.000 0.236 656 P C -0.747 176.645 177.300 0.153 0.000 1.172 656 P CA 0.943 64.173 63.100 0.217 0.000 0.759 656 P CB 0.314 32.101 31.700 0.144 0.000 0.843 657 D N -0.944 119.439 120.400 -0.028 0.000 2.696 657 D HA 0.097 4.737 4.640 -0.000 0.000 0.269 657 D C 1.051 177.024 176.300 -0.545 0.000 1.319 657 D CA -0.422 53.287 54.000 -0.485 0.000 0.826 657 D CB -0.745 39.865 40.800 -0.315 0.000 1.086 657 D HN 0.205 nan 8.370 nan 0.000 0.481 658 F N 0.241 120.029 119.950 -0.270 0.000 2.325 658 F HA -0.110 4.417 4.527 0.000 0.000 0.299 658 F C 1.969 177.684 175.800 -0.143 0.000 1.090 658 F CA 0.307 58.217 58.000 -0.150 0.000 1.392 658 F CB -0.986 37.998 39.000 -0.026 0.000 1.053 658 F HN 0.009 nan 8.300 nan 0.000 0.521 659 Y N 2.336 122.056 120.300 -0.966 0.000 2.403 659 Y HA -0.036 4.513 4.550 -0.000 0.000 0.291 659 Y C 1.733 177.486 175.900 -0.245 0.000 1.143 659 Y CA 0.892 58.591 58.100 -0.669 0.000 1.257 659 Y CB -1.547 36.499 38.460 -0.690 0.000 0.984 659 Y HN 0.494 nan 8.280 nan 0.000 0.550 660 E N -0.391 119.481 120.200 -0.547 0.000 2.526 660 E HA 0.142 4.492 4.350 -0.000 0.000 0.208 660 E C 0.856 177.359 176.600 -0.162 0.000 0.997 660 E CA -0.165 56.089 56.400 -0.244 0.000 0.961 660 E CB 0.204 29.717 29.700 -0.311 0.000 1.030 660 E HN 0.195 nan 8.360 nan 0.000 0.483 661 K N 0.703 121.009 120.400 -0.156 0.000 2.402 661 K HA 0.301 4.621 4.320 -0.000 0.000 0.204 661 K C 0.118 176.721 176.600 0.005 0.000 1.056 661 K CA -0.069 56.181 56.287 -0.063 0.000 1.069 661 K CB 1.121 33.583 32.500 -0.063 0.000 0.888 661 K HN -0.020 nan 8.250 nan 0.000 0.546 662 R N 0.658 121.180 120.500 0.038 0.000 2.808 662 R HA 0.365 4.705 4.340 -0.000 0.000 0.272 662 R C -1.159 175.195 176.300 0.090 0.000 0.995 662 R CA -0.726 55.427 56.100 0.088 0.000 0.917 662 R CB 1.343 31.745 30.300 0.170 0.000 1.217 662 R HN -0.127 nan 8.270 nan 0.000 0.471 663 D N 1.488 121.940 120.400 0.088 0.000 2.256 663 D HA 0.407 5.047 4.640 -0.000 0.000 0.240 663 D C -0.186 176.187 176.300 0.122 0.000 1.062 663 D CA -0.331 53.721 54.000 0.086 0.000 0.832 663 D CB 1.315 42.154 40.800 0.064 0.000 1.135 663 D HN 0.188 nan 8.370 nan 0.000 0.484 664 I N 2.244 122.897 120.570 0.138 0.000 2.354 664 I HA 0.253 4.422 4.170 -0.000 0.000 0.292 664 I C -0.140 176.098 176.117 0.202 0.000 0.989 664 I CA -0.476 60.930 61.300 0.177 0.000 1.188 664 I CB 1.144 39.267 38.000 0.205 0.000 1.342 664 I HN 0.387 nan 8.210 nan 0.000 0.457 665 H N 5.364 124.495 119.070 0.102 0.000 2.727 665 H HA 0.613 5.169 4.556 -0.000 0.000 0.330 665 H C -1.534 173.877 175.328 0.138 0.000 0.986 665 H CA -0.614 55.497 56.048 0.105 0.000 1.251 665 H CB 1.774 31.573 29.762 0.062 0.000 1.493 665 H HN 0.342 nan 8.280 nan 0.000 0.515 666 V N 5.235 125.470 119.914 0.535 0.000 2.347 666 V HA 0.176 4.296 4.120 -0.000 0.000 0.280 666 V C -0.376 175.998 176.094 0.466 0.000 1.021 666 V CA -0.607 61.919 62.300 0.377 0.000 0.847 666 V CB 0.814 32.801 31.823 0.273 0.000 0.990 666 V HN 0.752 nan 8.190 nan 0.000 0.444 667 H N 3.390 122.562 119.070 0.170 0.000 2.622 667 H HA 0.746 5.302 4.556 -0.000 0.000 0.363 667 H C -1.102 174.271 175.328 0.074 0.000 1.151 667 H CA -0.691 55.433 56.048 0.128 0.000 1.184 667 H CB 2.213 31.965 29.762 -0.016 0.000 1.643 667 H HN 0.353 nan 8.280 nan 0.000 0.531 668 V N 6.873 126.506 119.914 -0.469 0.000 2.320 668 V HA 0.258 4.378 4.120 -0.000 0.000 0.268 668 V C -2.301 173.514 176.094 -0.465 0.000 1.021 668 V CA -1.719 60.393 62.300 -0.314 0.000 0.813 668 V CB 0.626 32.367 31.823 -0.136 0.000 1.054 668 V HN 0.831 nan 8.190 nan 0.000 0.444 669 P HA -0.050 nan 4.420 nan 0.000 0.266 669 P C 0.244 177.477 177.300 -0.112 0.000 1.162 669 P CA 1.028 64.023 63.100 -0.176 0.000 0.758 669 P CB 0.237 31.919 31.700 -0.030 0.000 0.774 670 E N 1.073 121.248 120.200 -0.040 0.000 2.493 670 E HA -0.092 4.258 4.350 -0.000 0.000 0.324 670 E C 1.297 177.890 176.600 -0.011 0.000 0.983 670 E CA 0.806 57.192 56.400 -0.023 0.000 0.972 670 E CB -1.936 27.736 29.700 -0.048 0.000 1.365 670 E HN 0.679 nan 8.360 nan 0.000 0.404 671 G N 1.068 109.894 108.800 0.043 0.000 2.596 671 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.223 671 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.223 671 G C 1.442 176.379 174.900 0.062 0.000 1.120 671 G CA 1.813 46.971 45.100 0.097 0.000 0.752 671 G HN 0.567 nan 8.290 nan 0.000 0.596 672 A N -0.617 122.227 122.820 0.040 0.000 2.016 672 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 672 A C 1.502 179.096 177.584 0.016 0.000 1.162 672 A CA 1.276 53.332 52.037 0.030 0.000 0.662 672 A CB -0.187 18.826 19.000 0.023 0.000 0.812 672 A HN 0.263 nan 8.150 nan 0.000 0.450 673 T N 2.949 117.500 114.554 -0.004 0.000 2.814 673 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 673 T C -2.661 172.030 174.700 -0.014 0.000 0.956 673 T CA -0.784 61.299 62.100 -0.028 0.000 1.123 673 T CB 1.000 69.829 68.868 -0.064 0.000 0.902 673 T HN 0.082 nan 8.240 nan 0.000 0.528 674 P HA 0.272 nan 4.420 nan 0.000 0.271 674 P C -0.526 176.817 177.300 0.071 0.000 1.216 674 P CA -0.347 62.801 63.100 0.081 0.000 0.776 674 P CB 0.550 32.338 31.700 0.147 0.000 0.881 675 K N 1.935 122.439 120.400 0.173 0.000 2.501 675 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 675 K C -1.312 175.481 176.600 0.322 0.000 0.934 675 K CA -0.707 55.706 56.287 0.210 0.000 0.797 675 K CB 2.538 35.082 32.500 0.074 0.000 1.270 675 K HN 0.333 nan 8.250 nan 0.000 0.431 676 D N -0.416 120.271 120.400 0.478 0.000 2.665 676 D HA 0.665 5.305 4.640 -0.000 0.000 0.287 676 D C -0.927 175.483 176.300 0.184 0.000 1.266 676 D CA 0.648 54.791 54.000 0.237 0.000 0.830 676 D CB 2.184 43.033 40.800 0.081 0.000 1.356 676 D HN 0.711 nan 8.370 nan 0.000 0.437 677 G N 0.289 109.116 108.800 0.045 0.000 2.555 677 G HA2 0.019 3.979 3.960 -0.000 0.000 0.686 677 G HA3 0.019 3.979 3.960 -0.000 0.000 0.686 677 G C -2.532 172.382 174.900 0.024 0.000 1.275 677 G CA -0.231 44.883 45.100 0.023 0.000 0.871 677 G HN 0.414 nan 8.290 nan 0.000 0.603 678 P HA 0.301 nan 4.420 nan 0.000 0.267 678 P C 1.353 178.664 177.300 0.018 0.000 1.289 678 P CA 0.983 64.087 63.100 0.006 0.000 0.866 678 P CB 0.738 32.436 31.700 -0.003 0.000 1.309 679 A N 0.754 123.596 122.820 0.035 0.000 2.172 679 A HA 0.151 4.470 4.320 -0.000 0.000 0.216 679 A C 2.011 179.615 177.584 0.033 0.000 1.154 679 A CA 1.423 53.483 52.037 0.040 0.000 0.701 679 A CB -0.898 18.137 19.000 0.058 0.000 0.789 679 A HN 0.251 nan 8.150 nan 0.000 0.465 680 A N -1.077 121.759 122.820 0.027 0.000 2.387 680 A HA 0.460 4.780 4.320 -0.000 0.000 0.234 680 A C 1.949 179.539 177.584 0.009 0.000 1.253 680 A CA 0.852 52.900 52.037 0.019 0.000 0.894 680 A CB -0.692 18.318 19.000 0.017 0.000 0.963 680 A HN 0.557 nan 8.150 nan 0.000 0.508 681 G N 1.733 110.537 108.800 0.007 0.000 2.469 681 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 681 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 681 G C 1.478 176.382 174.900 0.008 0.000 1.150 681 G CA 1.495 46.596 45.100 0.002 0.000 0.763 681 G HN 0.821 nan 8.290 nan 0.000 0.561 682 I N -1.414 119.164 120.570 0.013 0.000 2.439 682 I HA 0.223 4.393 4.170 -0.000 0.000 0.251 682 I C 2.772 178.896 176.117 0.012 0.000 1.139 682 I CA 1.166 62.474 61.300 0.014 0.000 1.438 682 I CB -0.382 37.629 38.000 0.019 0.000 1.085 682 I HN 0.131 nan 8.210 nan 0.000 0.427 683 A N 1.857 124.684 122.820 0.012 0.000 1.930 683 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 683 A C 2.372 179.963 177.584 0.011 0.000 1.175 683 A CA 1.579 53.623 52.037 0.011 0.000 0.627 683 A CB -0.450 18.557 19.000 0.011 0.000 0.815 683 A HN 0.402 nan 8.150 nan 0.000 0.443 684 M N -0.858 118.748 119.600 0.010 0.000 2.086 684 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 684 M C 2.503 178.815 176.300 0.019 0.000 1.067 684 M CA 1.315 56.623 55.300 0.014 0.000 1.116 684 M CB -1.958 30.643 32.600 0.002 0.000 1.348 684 M HN 0.620 nan 8.290 nan 0.000 0.407 685 C N 0.816 120.125 119.300 0.015 0.000 2.432 685 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 685 C C 2.908 177.903 174.990 0.007 0.000 1.249 685 C CA 1.809 60.836 59.018 0.016 0.000 1.725 685 C CB -0.951 26.797 27.740 0.014 0.000 2.028 685 C HN 0.577 nan 8.230 nan 0.000 0.477 686 T N 1.011 115.567 114.554 0.005 0.000 2.595 686 T HA -0.175 4.175 4.350 -0.000 0.000 0.264 686 T C 2.092 176.790 174.700 -0.003 0.000 1.058 686 T CA 2.125 64.223 62.100 -0.002 0.000 1.166 686 T CB -0.812 68.055 68.868 -0.001 0.000 0.863 686 T HN 0.704 nan 8.240 nan 0.000 0.415 687 A N 0.887 123.710 122.820 0.006 0.000 1.948 687 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 687 A C 2.251 179.840 177.584 0.009 0.000 1.177 687 A CA 1.432 53.475 52.037 0.010 0.000 0.636 687 A CB -0.841 18.171 19.000 0.020 0.000 0.815 687 A HN 0.371 nan 8.150 nan 0.000 0.449 688 L N -0.855 120.376 121.223 0.013 0.000 2.027 688 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 688 L C 2.525 179.374 176.870 -0.036 0.000 1.074 688 L CA 1.898 56.745 54.840 0.012 0.000 0.745 688 L CB -0.565 41.516 42.059 0.036 0.000 0.898 688 L HN 0.223 nan 8.230 nan 0.000 0.433 689 V N -1.638 118.251 119.914 -0.042 0.000 2.343 689 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 689 V C 2.699 178.752 176.094 -0.068 0.000 1.051 689 V CA 2.089 64.346 62.300 -0.073 0.000 1.036 689 V CB -0.084 31.710 31.823 -0.049 0.000 0.654 689 V HN 0.682 nan 8.190 nan 0.000 0.451 690 S N -1.493 114.182 115.700 -0.041 0.000 2.370 690 S HA -0.268 4.202 4.470 -0.000 0.000 0.226 690 S C 2.104 176.683 174.600 -0.035 0.000 1.033 690 S CA 2.139 60.319 58.200 -0.033 0.000 1.011 690 S CB -0.919 62.270 63.200 -0.019 0.000 0.852 690 S HN 0.807 nan 8.310 nan 0.000 0.457 691 c N 1.016 119.598 118.600 -0.030 0.000 2.432 691 c HA 0.091 4.661 4.570 -0.000 0.000 0.277 691 c C 2.430 176.493 174.090 -0.045 0.000 1.249 691 c CA 0.934 57.249 56.329 -0.023 0.000 1.725 691 c CB -1.597 40.913 42.510 -0.000 0.000 2.028 691 c HN 0.702 nan 8.230 nan 0.000 0.477 692 L N 0.592 121.760 121.223 -0.092 0.000 2.478 692 L HA 0.009 4.349 4.340 -0.000 0.000 0.223 692 L C 2.348 179.147 176.870 -0.120 0.000 1.140 692 L CA 1.703 56.456 54.840 -0.145 0.000 0.842 692 L CB -0.474 41.387 42.059 -0.331 0.000 0.953 692 L HN 0.619 nan 8.230 nan 0.000 0.452 693 T N -5.928 108.574 114.554 -0.088 0.000 2.959 693 T HA 0.296 4.646 4.350 -0.000 0.000 0.254 693 T C 1.500 176.175 174.700 -0.042 0.000 1.003 693 T CA 0.499 62.559 62.100 -0.066 0.000 0.950 693 T CB 0.994 69.823 68.868 -0.064 0.000 1.090 693 T HN 0.293 nan 8.240 nan 0.000 0.503 694 G N 2.044 110.823 108.800 -0.036 0.000 2.205 694 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.261 694 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.261 694 G C 0.076 174.963 174.900 -0.021 0.000 0.980 694 G CA 0.039 45.124 45.100 -0.024 0.000 0.632 694 G HN 0.754 nan 8.290 nan 0.000 0.533 695 N N 2.176 120.861 118.700 -0.025 0.000 2.427 695 N HA 0.334 5.074 4.740 -0.000 0.000 0.269 695 N C -1.995 173.504 175.510 -0.018 0.000 1.235 695 N CA -1.182 51.855 53.050 -0.022 0.000 0.934 695 N CB 0.638 39.110 38.487 -0.025 0.000 1.121 695 N HN 0.192 nan 8.380 nan 0.000 0.480 696 P HA -0.038 nan 4.420 nan 0.000 0.270 696 P C -0.643 176.650 177.300 -0.012 0.000 1.221 696 P CA -0.118 62.975 63.100 -0.012 0.000 0.788 696 P CB 0.646 32.340 31.700 -0.010 0.000 0.904 697 V N 2.701 122.609 119.914 -0.010 0.000 2.555 697 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 697 V C 0.334 176.424 176.094 -0.007 0.000 1.038 697 V CA -0.893 61.401 62.300 -0.009 0.000 0.887 697 V CB 1.486 33.306 31.823 -0.007 0.000 0.991 697 V HN 0.422 nan 8.190 nan 0.000 0.434 698 R N 3.020 123.515 120.500 -0.009 0.000 2.538 698 R HA 0.169 4.509 4.340 -0.000 0.000 0.282 698 R C 0.991 177.290 176.300 -0.002 0.000 1.009 698 R CA 0.294 56.391 56.100 -0.006 0.000 1.063 698 R CB -0.106 30.188 30.300 -0.009 0.000 0.945 698 R HN 0.871 nan 8.270 nan 0.000 0.414 699 A N 2.485 125.305 122.820 -0.000 0.000 2.238 699 A HA -0.068 4.252 4.320 -0.000 0.000 0.208 699 A C 0.921 178.508 177.584 0.005 0.000 1.177 699 A CA 0.717 52.755 52.037 0.002 0.000 0.804 699 A CB -0.059 18.941 19.000 0.000 0.000 0.823 699 A HN 0.750 nan 8.150 nan 0.000 0.482 700 D N -0.783 119.622 120.400 0.008 0.000 2.398 700 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 700 D C -0.219 176.093 176.300 0.021 0.000 1.094 700 D CA 0.117 54.125 54.000 0.014 0.000 0.839 700 D CB 0.135 40.945 40.800 0.017 0.000 0.963 700 D HN 0.096 nan 8.370 nan 0.000 0.506 701 V N 1.267 121.190 119.914 0.015 0.000 2.370 701 V HA 0.637 4.757 4.120 -0.000 0.000 0.283 701 V C 0.309 176.414 176.094 0.019 0.000 1.023 701 V CA -0.853 61.458 62.300 0.019 0.000 0.857 701 V CB 1.154 32.981 31.823 0.006 0.000 0.985 701 V HN 0.347 nan 8.190 nan 0.000 0.443 702 A N 6.730 129.567 122.820 0.028 0.000 2.330 702 A HA 1.060 5.380 4.320 -0.000 0.000 0.329 702 A C -0.462 177.140 177.584 0.030 0.000 1.135 702 A CA -0.708 51.343 52.037 0.025 0.000 0.817 702 A CB 1.651 20.667 19.000 0.026 0.000 1.269 702 A HN 1.046 nan 8.150 nan 0.000 0.469 703 M N -0.099 119.516 119.600 0.025 0.000 2.520 703 M HA 0.789 5.268 4.480 -0.000 0.000 0.283 703 M C -0.851 175.465 176.300 0.027 0.000 1.237 703 M CA -0.360 54.957 55.300 0.029 0.000 0.885 703 M CB 2.067 34.682 32.600 0.025 0.000 1.727 703 M HN 0.659 nan 8.290 nan 0.000 0.468 704 T N 0.182 114.755 114.554 0.031 0.000 2.894 704 T HA 0.895 5.245 4.350 -0.000 0.000 0.309 704 T C -0.939 173.781 174.700 0.034 0.000 1.208 704 T CA 0.382 62.501 62.100 0.031 0.000 1.016 704 T CB 1.952 70.839 68.868 0.032 0.000 1.192 704 T HN 1.704 nan 8.240 nan 0.000 0.491 705 G N 2.466 111.285 108.800 0.032 0.000 2.312 705 G HA2 0.260 4.220 3.960 -0.000 0.000 0.322 705 G HA3 0.260 4.220 3.960 -0.000 0.000 0.322 705 G C -1.198 173.719 174.900 0.027 0.000 1.645 705 G CA -0.670 44.449 45.100 0.033 0.000 0.919 705 G HN 0.871 nan 8.290 nan 0.000 0.699 706 E N 1.196 121.412 120.200 0.025 0.000 2.373 706 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 706 E C -0.129 176.481 176.600 0.018 0.000 1.032 706 E CA -0.608 55.803 56.400 0.018 0.000 0.889 706 E CB 1.096 30.805 29.700 0.015 0.000 0.984 706 E HN 0.546 nan 8.360 nan 0.000 0.425 707 I N 3.205 123.782 120.570 0.012 0.000 2.648 707 I HA 0.372 4.542 4.170 -0.000 0.000 0.304 707 I C -0.354 175.768 176.117 0.008 0.000 1.009 707 I CA -0.344 60.963 61.300 0.012 0.000 1.114 707 I CB 1.762 39.769 38.000 0.011 0.000 1.293 707 I HN 0.713 nan 8.210 nan 0.000 0.449 708 T N 3.678 118.238 114.554 0.009 0.000 2.930 708 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 708 T C 1.136 175.841 174.700 0.008 0.000 1.052 708 T CA -0.862 61.242 62.100 0.007 0.000 1.017 708 T CB 1.491 70.363 68.868 0.007 0.000 1.137 708 T HN 0.567 nan 8.240 nan 0.000 0.511 709 L N 0.083 121.309 121.223 0.006 0.000 2.079 709 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 709 L C 3.007 179.882 176.870 0.008 0.000 1.081 709 L CA 1.334 56.179 54.840 0.008 0.000 0.752 709 L CB -0.549 41.513 42.059 0.005 0.000 0.896 709 L HN 0.749 nan 8.230 nan 0.000 0.433 710 R N 0.364 120.867 120.500 0.006 0.000 2.293 710 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 710 R C 1.357 177.660 176.300 0.005 0.000 1.091 710 R CA 0.806 56.908 56.100 0.004 0.000 1.004 710 R CB -0.060 30.241 30.300 0.001 0.000 0.865 710 R HN 0.522 nan 8.270 nan 0.000 0.469 711 G N 0.478 109.283 108.800 0.007 0.000 2.175 711 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 711 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 711 G C -0.177 174.727 174.900 0.007 0.000 0.982 711 G CA 0.400 45.504 45.100 0.008 0.000 0.641 711 G HN 0.592 nan 8.290 nan 0.000 0.527 712 Q N 0.028 119.832 119.800 0.006 0.000 2.299 712 Q HA 0.639 4.979 4.340 -0.000 0.000 0.246 712 Q C -0.284 175.727 176.000 0.018 0.000 0.935 712 Q CA -0.707 55.101 55.803 0.008 0.000 0.887 712 Q CB 2.089 30.831 28.738 0.005 0.000 1.223 712 Q HN 0.331 nan 8.270 nan 0.000 0.439 713 V N 3.985 123.916 119.914 0.028 0.000 2.333 713 V HA 0.267 4.387 4.120 -0.000 0.000 0.274 713 V C 0.115 176.238 176.094 0.049 0.000 1.028 713 V CA -0.617 61.706 62.300 0.039 0.000 0.851 713 V CB 0.451 32.304 31.823 0.050 0.000 1.000 713 V HN 0.675 nan 8.190 nan 0.000 0.456 714 L N 7.485 128.731 121.223 0.039 0.000 2.399 714 L HA 0.477 4.817 4.340 -0.000 0.000 0.266 714 L C -1.869 175.025 176.870 0.041 0.000 1.114 714 L CA -1.802 53.062 54.840 0.040 0.000 0.804 714 L CB 1.443 43.517 42.059 0.026 0.000 1.146 714 L HN 0.385 nan 8.230 nan 0.000 0.451 715 P HA 0.165 nan 4.420 nan 0.000 0.270 715 P C -0.973 176.341 177.300 0.024 0.000 1.223 715 P CA -0.087 63.032 63.100 0.032 0.000 0.785 715 P CB 1.017 32.733 31.700 0.027 0.000 0.923 716 I N -1.801 118.783 120.570 0.022 0.000 3.445 716 I HA 0.866 5.036 4.170 -0.000 0.000 0.303 716 I C 0.201 176.331 176.117 0.022 0.000 1.129 716 I CA -1.319 59.996 61.300 0.024 0.000 0.989 716 I CB 0.811 38.830 38.000 0.032 0.000 1.314 716 I HN 0.401 nan 8.210 nan 0.000 0.488 717 G N -1.034 107.785 108.800 0.030 0.000 2.667 717 G HA2 0.524 4.484 3.960 -0.000 0.000 0.310 717 G HA3 0.524 4.484 3.960 -0.000 0.000 0.310 717 G C 0.344 175.273 174.900 0.048 0.000 1.259 717 G CA -0.811 44.308 45.100 0.032 0.000 1.019 717 G HN 1.733 nan 8.290 nan 0.000 0.496 718 G N -1.161 107.668 108.800 0.048 0.000 2.421 718 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.300 718 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.300 718 G C 0.998 175.923 174.900 0.041 0.000 0.974 718 G CA 0.756 45.889 45.100 0.055 0.000 1.062 718 G HN 1.004 nan 8.290 nan 0.000 0.514 719 L N -0.003 121.235 121.223 0.025 0.000 2.131 719 L HA 0.097 4.437 4.340 -0.000 0.000 0.210 719 L C 2.631 179.507 176.870 0.009 0.000 1.092 719 L CA 2.961 57.810 54.840 0.015 0.000 0.759 719 L CB -0.342 41.719 42.059 0.003 0.000 0.903 719 L HN 0.497 nan 8.230 nan 0.000 0.435 720 K N -0.692 119.713 120.400 0.007 0.000 2.002 720 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 720 K C 1.863 178.468 176.600 0.010 0.000 1.048 720 K CA 1.655 57.943 56.287 0.002 0.000 0.930 720 K CB -0.072 32.429 32.500 0.001 0.000 0.714 720 K HN 0.311 nan 8.250 nan 0.000 0.438 721 E N 1.122 121.332 120.200 0.017 0.000 2.110 721 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 721 E C 1.883 178.492 176.600 0.015 0.000 0.988 721 E CA 1.197 57.607 56.400 0.016 0.000 0.804 721 E CB -0.087 29.625 29.700 0.019 0.000 0.745 721 E HN 0.416 nan 8.360 nan 0.000 0.458 722 K N 0.256 120.667 120.400 0.019 0.000 2.002 722 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 722 K C 2.092 178.705 176.600 0.021 0.000 1.048 722 K CA 0.838 57.137 56.287 0.019 0.000 0.930 722 K CB -0.120 32.395 32.500 0.025 0.000 0.714 722 K HN 0.017 nan 8.250 nan 0.000 0.438 723 L N 1.094 122.328 121.223 0.018 0.000 2.141 723 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 723 L C 2.133 179.030 176.870 0.045 0.000 1.094 723 L CA 1.310 56.162 54.840 0.020 0.000 0.763 723 L CB -0.761 41.295 42.059 -0.005 0.000 0.908 723 L HN 0.173 nan 8.230 nan 0.000 0.437 724 L N -1.025 120.224 121.223 0.043 0.000 2.083 724 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 724 L C 2.589 179.513 176.870 0.090 0.000 1.083 724 L CA 1.122 56.012 54.840 0.083 0.000 0.752 724 L CB -0.485 41.606 42.059 0.053 0.000 0.899 724 L HN 0.268 nan 8.230 nan 0.000 0.433 725 A N -0.234 122.613 122.820 0.045 0.000 1.873 725 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 725 A C 2.490 180.094 177.584 0.033 0.000 1.186 725 A CA 1.664 53.714 52.037 0.023 0.000 0.616 725 A CB -0.743 18.258 19.000 0.002 0.000 0.823 725 A HN 0.407 nan 8.150 nan 0.000 0.442 726 A N -1.243 121.606 122.820 0.048 0.000 1.933 726 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 726 A C 2.049 179.687 177.584 0.090 0.000 1.175 726 A CA 1.727 53.796 52.037 0.053 0.000 0.628 726 A CB -0.990 18.041 19.000 0.050 0.000 0.814 726 A HN 0.805 nan 8.150 nan 0.000 0.444 727 H N -0.066 119.001 119.070 -0.005 0.000 2.274 727 H HA -0.170 4.386 4.556 -0.000 0.000 0.296 727 H C 2.413 177.738 175.328 -0.006 0.000 1.061 727 H CA 1.708 57.753 56.048 -0.005 0.000 1.226 727 H CB -0.006 29.752 29.762 -0.006 0.000 1.370 727 H HN 0.336 nan 8.280 nan 0.000 0.507 728 R N 0.294 120.709 120.500 -0.141 0.000 2.097 728 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 728 R C 2.745 178.978 176.300 -0.111 0.000 1.135 728 R CA 1.044 57.022 56.100 -0.204 0.000 0.934 728 R CB -1.733 28.505 30.300 -0.104 0.000 0.846 728 R HN 0.519 nan 8.270 nan 0.000 0.431 729 G N 0.189 108.959 108.800 -0.050 0.000 2.606 729 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.223 729 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.223 729 G C 1.049 175.931 174.900 -0.030 0.000 1.106 729 G CA 2.031 47.113 45.100 -0.031 0.000 0.745 729 G HN 0.729 nan 8.290 nan 0.000 0.597 730 G N -1.476 107.307 108.800 -0.028 0.000 2.143 730 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.175 730 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.175 730 G C 0.183 175.087 174.900 0.008 0.000 1.004 730 G CA -0.065 45.024 45.100 -0.018 0.000 0.671 730 G HN 0.351 nan 8.290 nan 0.000 0.512 731 I N 0.585 121.169 120.570 0.023 0.000 2.638 731 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 731 I C 1.287 177.431 176.117 0.045 0.000 1.088 731 I CA 0.252 61.571 61.300 0.032 0.000 1.397 731 I CB 1.446 39.467 38.000 0.035 0.000 1.414 731 I HN 0.178 nan 8.210 nan 0.000 0.566 732 K N 2.381 122.807 120.400 0.042 0.000 2.350 732 K HA 0.135 4.455 4.320 -0.000 0.000 0.196 732 K C -0.033 176.601 176.600 0.057 0.000 1.084 732 K CA 0.595 56.911 56.287 0.048 0.000 0.967 732 K CB 0.606 33.130 32.500 0.039 0.000 0.950 732 K HN 0.659 nan 8.250 nan 0.000 0.512 733 T N 1.209 115.801 114.554 0.064 0.000 2.807 733 T HA 0.426 4.775 4.350 -0.000 0.000 0.279 733 T C -1.142 173.610 174.700 0.086 0.000 0.993 733 T CA -0.593 61.565 62.100 0.098 0.000 0.970 733 T CB 2.208 71.140 68.868 0.107 0.000 0.950 733 T HN -0.211 nan 8.240 nan 0.000 0.441 734 V N 4.735 124.708 119.914 0.098 0.000 2.525 734 V HA 0.430 4.550 4.120 -0.000 0.000 0.299 734 V C -0.398 175.754 176.094 0.097 0.000 1.034 734 V CA -0.931 61.413 62.300 0.075 0.000 0.863 734 V CB 1.532 33.383 31.823 0.047 0.000 0.999 734 V HN 0.752 nan 8.190 nan 0.000 0.423 735 L N 6.522 127.798 121.223 0.087 0.000 2.292 735 L HA 0.704 5.044 4.340 -0.000 0.000 0.284 735 L C -0.154 176.758 176.870 0.071 0.000 1.065 735 L CA -0.292 54.607 54.840 0.099 0.000 0.806 735 L CB 1.096 43.197 42.059 0.069 0.000 1.175 735 L HN 0.698 nan 8.230 nan 0.000 0.431 736 I N 0.536 121.150 120.570 0.074 0.000 3.074 736 I HA 0.662 4.832 4.170 -0.000 0.000 0.310 736 I C -2.764 173.394 176.117 0.068 0.000 1.153 736 I CA -2.927 58.404 61.300 0.053 0.000 0.993 736 I CB 2.428 40.444 38.000 0.027 0.000 1.237 736 I HN 0.235 nan 8.210 nan 0.000 0.443 737 P HA 0.058 nan 4.420 nan 0.000 0.266 737 P C 0.016 177.379 177.300 0.106 0.000 1.195 737 P CA 0.109 63.261 63.100 0.087 0.000 0.768 737 P CB 0.273 32.011 31.700 0.062 0.000 0.838 738 F N 3.442 123.401 119.950 0.015 0.000 2.161 738 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 738 F C 1.911 177.716 175.800 0.008 0.000 1.089 738 F CA 1.722 59.730 58.000 0.013 0.000 1.282 738 F CB -0.096 38.912 39.000 0.013 0.000 1.010 738 F HN 0.297 nan 8.300 nan 0.000 0.485 739 E N 0.240 120.501 120.200 0.102 0.000 2.478 739 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 739 E C 1.164 177.725 176.600 -0.065 0.000 1.046 739 E CA 0.770 57.174 56.400 0.007 0.000 0.870 739 E CB -0.629 29.124 29.700 0.088 0.000 0.818 739 E HN 0.517 nan 8.360 nan 0.000 0.527 740 N N -0.600 118.059 118.700 -0.068 0.000 2.398 740 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 740 N C 0.927 176.375 175.510 -0.104 0.000 1.122 740 N CA 0.001 53.014 53.050 -0.061 0.000 0.866 740 N CB 0.275 38.746 38.487 -0.026 0.000 0.970 740 N HN 0.051 nan 8.380 nan 0.000 0.462 741 K N 0.905 121.191 120.400 -0.190 0.000 2.113 741 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 741 K C 1.913 178.427 176.600 -0.143 0.000 1.047 741 K CA 1.196 57.357 56.287 -0.210 0.000 0.928 741 K CB -0.047 32.232 32.500 -0.368 0.000 0.716 741 K HN 0.398 nan 8.250 nan 0.000 0.446 742 R N 0.904 121.329 120.500 -0.126 0.000 2.120 742 R HA -0.114 4.225 4.340 -0.000 0.000 0.234 742 R C 1.075 177.339 176.300 -0.061 0.000 1.123 742 R CA 1.671 57.720 56.100 -0.084 0.000 0.975 742 R CB -0.430 29.830 30.300 -0.066 0.000 0.866 742 R HN 0.150 nan 8.270 nan 0.000 0.446 743 D N 1.084 121.451 120.400 -0.056 0.000 2.310 743 D HA -0.070 4.570 4.640 -0.000 0.000 0.212 743 D C 1.804 178.080 176.300 -0.041 0.000 0.965 743 D CA 0.719 54.696 54.000 -0.039 0.000 0.879 743 D CB 0.069 40.851 40.800 -0.029 0.000 0.921 743 D HN 0.178 nan 8.370 nan 0.000 0.510 744 L N 1.424 122.615 121.223 -0.053 0.000 2.046 744 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 744 L C 2.230 179.071 176.870 -0.047 0.000 1.077 744 L CA 1.236 56.045 54.840 -0.052 0.000 0.747 744 L CB -0.681 41.340 42.059 -0.064 0.000 0.896 744 L HN -0.091 nan 8.230 nan 0.000 0.432 745 E N 0.195 120.367 120.200 -0.047 0.000 2.273 745 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 745 E C 1.331 177.912 176.600 -0.033 0.000 1.002 745 E CA 0.963 57.339 56.400 -0.040 0.000 0.828 745 E CB -0.322 29.355 29.700 -0.038 0.000 0.747 745 E HN 0.523 nan 8.360 nan 0.000 0.491 746 E N 0.037 120.219 120.200 -0.030 0.000 2.394 746 E HA 0.258 4.608 4.350 -0.000 0.000 0.191 746 E C -0.055 176.530 176.600 -0.024 0.000 1.044 746 E CA -0.027 56.359 56.400 -0.024 0.000 0.939 746 E CB 0.247 29.936 29.700 -0.019 0.000 1.089 746 E HN 0.190 nan 8.360 nan 0.000 0.456 747 I N 2.142 122.692 120.570 -0.032 0.000 2.465 747 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 747 I C -2.165 173.924 176.117 -0.046 0.000 1.014 747 I CA -2.902 58.376 61.300 -0.037 0.000 1.093 747 I CB 1.826 39.800 38.000 -0.044 0.000 1.267 747 I HN -0.137 nan 8.210 nan 0.000 0.431 748 P HA -0.053 nan 4.420 nan 0.000 0.264 748 P C -0.326 176.932 177.300 -0.071 0.000 1.179 748 P CA 0.173 63.243 63.100 -0.050 0.000 0.763 748 P CB 0.967 32.641 31.700 -0.044 0.000 0.806 749 D N 2.334 122.699 120.400 -0.058 0.000 2.178 749 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 749 D C 1.428 177.678 176.300 -0.082 0.000 0.980 749 D CA 1.342 55.304 54.000 -0.063 0.000 0.842 749 D CB -0.564 40.210 40.800 -0.043 0.000 0.948 749 D HN 0.453 nan 8.370 nan 0.000 0.472 750 N N 0.396 119.049 118.700 -0.078 0.000 2.094 750 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 750 N C 1.787 177.169 175.510 -0.212 0.000 1.023 750 N CA 0.890 53.891 53.050 -0.082 0.000 0.857 750 N CB -0.455 38.010 38.487 -0.036 0.000 1.013 750 N HN 0.088 nan 8.380 nan 0.000 0.426 751 V N 0.504 120.224 119.914 -0.323 0.000 2.379 751 V HA 0.047 4.167 4.120 -0.000 0.000 0.243 751 V C 1.683 177.564 176.094 -0.355 0.000 1.035 751 V CA 0.980 62.900 62.300 -0.633 0.000 1.035 751 V CB -0.212 31.316 31.823 -0.492 0.000 0.673 751 V HN 0.263 nan 8.190 nan 0.000 0.457 752 I N 0.774 121.228 120.570 -0.194 0.000 2.394 752 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 752 I C 2.661 178.723 176.117 -0.093 0.000 1.136 752 I CA 1.278 62.505 61.300 -0.121 0.000 1.425 752 I CB -0.613 37.333 38.000 -0.090 0.000 1.079 752 I HN 0.378 nan 8.210 nan 0.000 0.425 753 A N 0.283 123.050 122.820 -0.088 0.000 2.019 753 A HA -0.284 4.035 4.320 -0.000 0.000 0.219 753 A C 1.930 179.491 177.584 -0.039 0.000 1.164 753 A CA 2.207 54.211 52.037 -0.055 0.000 0.644 753 A CB -0.612 18.361 19.000 -0.044 0.000 0.805 753 A HN 0.450 nan 8.150 nan 0.000 0.449 754 D N -1.064 119.305 120.400 -0.051 0.000 2.234 754 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 754 D C 0.558 176.868 176.300 0.016 0.000 0.962 754 D CA 0.387 54.390 54.000 0.004 0.000 0.855 754 D CB -0.015 40.806 40.800 0.035 0.000 0.951 754 D HN 0.419 nan 8.370 nan 0.000 0.500 755 L N 0.340 121.553 121.223 -0.017 0.000 2.343 755 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 755 L C -0.272 176.587 176.870 -0.018 0.000 1.056 755 L CA -0.777 54.061 54.840 -0.002 0.000 0.804 755 L CB 1.393 43.445 42.059 -0.011 0.000 1.203 755 L HN -0.148 nan 8.230 nan 0.000 0.440 756 D N 2.781 123.180 120.400 -0.001 0.000 2.557 756 D HA 0.207 4.847 4.640 -0.000 0.000 0.236 756 D C -0.173 176.094 176.300 -0.056 0.000 1.154 756 D CA -0.427 53.555 54.000 -0.030 0.000 0.985 756 D CB 0.193 41.019 40.800 0.044 0.000 1.010 756 D HN 0.127 nan 8.370 nan 0.000 0.516 757 I N 3.291 123.796 120.570 -0.108 0.000 2.505 757 I HA 0.044 4.213 4.170 -0.000 0.000 0.287 757 I C 0.361 176.364 176.117 -0.189 0.000 1.104 757 I CA 0.120 61.367 61.300 -0.088 0.000 1.387 757 I CB 0.144 38.100 38.000 -0.074 0.000 1.404 757 I HN 0.312 nan 8.210 nan 0.000 0.528 758 H N 7.369 126.448 119.070 0.016 0.000 2.691 758 H HA 0.320 4.876 4.556 -0.000 0.000 0.281 758 H C -2.278 173.077 175.328 0.045 0.000 1.121 758 H CA -1.727 54.339 56.048 0.030 0.000 1.254 758 H CB 1.201 30.980 29.762 0.029 0.000 1.390 758 H HN 0.273 nan 8.280 nan 0.000 0.491 759 P HA -0.009 nan 4.420 nan 0.000 0.276 759 P C -0.354 177.084 177.300 0.229 0.000 1.235 759 P CA -0.193 62.993 63.100 0.144 0.000 0.772 759 P CB 1.001 32.749 31.700 0.081 0.000 0.871 760 V N 0.984 121.019 119.914 0.202 0.000 2.823 760 V HA 0.498 4.618 4.120 -0.000 0.000 0.312 760 V C 0.492 176.674 176.094 0.147 0.000 1.072 760 V CA -0.605 61.790 62.300 0.159 0.000 0.937 760 V CB 2.702 34.584 31.823 0.097 0.000 1.013 760 V HN 0.339 nan 8.190 nan 0.000 0.430 761 K N 1.261 121.699 120.400 0.063 0.000 2.350 761 K HA 0.394 4.713 4.320 -0.000 0.000 0.196 761 K C 0.467 177.070 176.600 0.004 0.000 1.084 761 K CA 0.090 56.383 56.287 0.011 0.000 0.967 761 K CB 0.553 32.979 32.500 -0.123 0.000 0.950 761 K HN 0.660 nan 8.250 nan 0.000 0.512 762 R N 0.099 120.600 120.500 0.001 0.000 2.892 762 R HA 0.259 4.598 4.340 -0.000 0.000 0.265 762 R C 0.623 176.927 176.300 0.007 0.000 1.025 762 R CA -0.518 55.581 56.100 -0.001 0.000 0.982 762 R CB 1.161 31.453 30.300 -0.013 0.000 1.185 762 R HN -0.111 nan 8.270 nan 0.000 0.484 763 I N 1.842 122.415 120.570 0.006 0.000 2.493 763 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 763 I C 1.273 177.391 176.117 0.000 0.000 1.160 763 I CA 1.697 63.000 61.300 0.006 0.000 1.445 763 I CB -0.033 37.971 38.000 0.007 0.000 1.086 763 I HN 0.625 nan 8.210 nan 0.000 0.433 764 E N 0.752 120.950 120.200 -0.003 0.000 2.058 764 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 764 E C 2.056 178.650 176.600 -0.011 0.000 0.997 764 E CA 1.903 58.298 56.400 -0.007 0.000 0.801 764 E CB -0.461 29.233 29.700 -0.008 0.000 0.746 764 E HN 0.720 nan 8.360 nan 0.000 0.450 765 E N 0.671 120.866 120.200 -0.008 0.000 2.268 765 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 765 E C 2.008 178.597 176.600 -0.019 0.000 0.995 765 E CA 1.058 57.451 56.400 -0.012 0.000 0.836 765 E CB -0.130 29.572 29.700 0.003 0.000 0.763 765 E HN 0.101 nan 8.360 nan 0.000 0.491 766 V N 1.934 121.844 119.914 -0.007 0.000 2.270 766 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 766 V C 2.469 178.551 176.094 -0.019 0.000 1.043 766 V CA 1.443 63.738 62.300 -0.008 0.000 1.014 766 V CB -0.454 31.372 31.823 0.006 0.000 0.645 766 V HN 0.260 nan 8.190 nan 0.000 0.447 767 L N 0.471 121.684 121.223 -0.016 0.000 2.017 767 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 767 L C 2.850 179.703 176.870 -0.028 0.000 1.073 767 L CA 2.181 57.009 54.840 -0.020 0.000 0.745 767 L CB -1.388 40.661 42.059 -0.017 0.000 0.894 767 L HN 0.571 nan 8.230 nan 0.000 0.432 768 T N -1.651 112.885 114.554 -0.030 0.000 2.759 768 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 768 T C 1.828 176.497 174.700 -0.052 0.000 1.042 768 T CA 1.157 63.236 62.100 -0.035 0.000 1.140 768 T CB -0.488 68.361 68.868 -0.032 0.000 0.864 768 T HN 0.228 nan 8.240 nan 0.000 0.455 769 L N 0.188 121.369 121.223 -0.069 0.000 2.209 769 L HA 0.263 4.603 4.340 -0.000 0.000 0.207 769 L C 3.117 179.939 176.870 -0.080 0.000 1.094 769 L CA 0.910 55.685 54.840 -0.110 0.000 0.790 769 L CB -0.448 41.507 42.059 -0.174 0.000 0.932 769 L HN 0.400 nan 8.230 nan 0.000 0.447 770 A N -0.461 122.329 122.820 -0.051 0.000 1.924 770 A HA 0.189 4.509 4.320 -0.000 0.000 0.211 770 A C 1.172 178.741 177.584 -0.026 0.000 1.198 770 A CA -0.062 51.955 52.037 -0.033 0.000 0.657 770 A CB -0.142 18.846 19.000 -0.020 0.000 0.852 770 A HN 0.142 nan 8.150 nan 0.000 0.454 771 L N 0.433 121.641 121.223 -0.026 0.000 2.461 771 L HA 0.027 4.367 4.340 -0.000 0.000 0.272 771 L C 1.702 178.559 176.870 -0.022 0.000 1.197 771 L CA -0.077 54.749 54.840 -0.022 0.000 0.836 771 L CB 0.516 42.561 42.059 -0.023 0.000 1.105 771 L HN 0.575 nan 8.230 nan 0.000 0.477 772 Q N 2.704 122.493 119.800 -0.018 0.000 2.020 772 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 772 Q C 0.573 176.563 176.000 -0.017 0.000 0.982 772 Q CA 1.489 57.283 55.803 -0.016 0.000 0.838 772 Q CB 0.265 28.995 28.738 -0.013 0.000 0.899 772 Q HN 0.756 nan 8.270 nan 0.000 0.423 773 N N -0.453 118.237 118.700 -0.017 0.000 2.547 773 N HA 0.132 4.872 4.740 -0.000 0.000 0.301 773 N C -0.875 174.624 175.510 -0.018 0.000 1.328 773 N CA -0.784 52.257 53.050 -0.016 0.000 0.932 773 N CB 0.455 38.933 38.487 -0.015 0.000 1.104 773 N HN 0.004 nan 8.380 nan 0.000 0.548 774 E N 1.274 121.464 120.200 -0.016 0.000 2.151 774 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 774 E C -1.984 174.605 176.600 -0.017 0.000 0.936 774 E CA -1.473 54.916 56.400 -0.017 0.000 0.777 774 E CB 1.117 30.809 29.700 -0.014 0.000 1.108 774 E HN 0.344 nan 8.360 nan 0.000 0.401 775 P HA 0.000 nan 4.420 nan 0.000 0.216 775 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 775 P CB 0.000 31.688 31.700 -0.020 0.000 0.726