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_A 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 0.000 176.309 176.300 0.015 0.000 0.893 594 R CA 0.000 56.112 56.100 0.021 0.000 0.921 594 R CB 0.000 nan 30.300 nan 0.000 0.687 595 V N -0.164 119.762 119.914 0.020 0.000 5.791 595 V HA -0.064 4.058 4.120 0.003 0.000 0.241 595 V C 0.796 176.897 176.094 0.010 0.000 0.700 595 V CA 0.643 62.951 62.300 0.012 0.000 0.848 595 V CB -1.745 30.079 31.823 0.001 0.000 0.947 595 V HN 1.928 nan 8.190 nan 0.000 0.423 596 G N 3.611 112.420 108.800 0.014 0.000 2.420 596 G HA2 0.600 4.562 3.960 0.003 0.000 0.284 596 G HA3 0.600 4.562 3.960 0.003 0.000 0.284 596 G C -0.517 174.388 174.900 0.008 0.000 1.177 596 G CA -0.493 44.611 45.100 0.007 0.000 0.841 596 G HN 0.694 nan 8.290 nan 0.000 0.527 597 Q N -0.489 119.312 119.800 0.002 0.000 2.375 597 Q HA 0.616 4.958 4.340 0.003 0.000 0.271 597 Q C -1.234 174.764 176.000 -0.003 0.000 1.074 597 Q CA -0.797 55.007 55.803 0.002 0.000 0.808 597 Q CB 3.148 31.887 28.738 0.001 0.000 1.327 597 Q HN 0.368 nan 8.270 nan 0.000 0.441 598 V N 0.754 120.666 119.914 -0.003 0.000 2.851 598 V HA 0.341 4.463 4.120 0.003 0.000 0.307 598 V C -0.609 175.481 176.094 -0.007 0.000 1.129 598 V CA -0.877 61.419 62.300 -0.007 0.000 0.932 598 V CB 2.264 34.083 31.823 -0.006 0.000 1.024 598 V HN 0.782 nan 8.190 nan 0.000 0.426 599 T N 3.573 118.122 114.554 -0.009 0.000 2.747 599 T HA 0.537 4.888 4.350 0.003 0.000 0.301 599 T C 0.508 175.205 174.700 -0.006 0.000 0.952 599 T CA 0.039 62.134 62.100 -0.009 0.000 0.983 599 T CB 0.792 69.654 68.868 -0.010 0.000 0.930 599 T HN 0.999 nan 8.240 nan 0.000 0.494 600 G N 2.273 111.070 108.800 -0.005 0.000 2.461 600 G HA2 0.678 4.640 3.960 0.003 0.000 0.329 600 G HA3 0.678 4.640 3.960 0.003 0.000 0.329 600 G C -0.901 174.001 174.900 0.003 0.000 1.170 600 G CA -0.839 44.262 45.100 0.001 0.000 0.935 600 G HN 0.673 nan 8.290 nan 0.000 0.492 601 L N 1.133 122.363 121.223 0.012 0.000 2.345 601 L HA 0.680 5.022 4.340 0.003 0.000 0.274 601 L C 0.228 177.117 176.870 0.033 0.000 0.999 601 L CA -0.501 54.349 54.840 0.016 0.000 0.849 601 L CB 1.337 43.408 42.059 0.020 0.000 1.220 601 L HN 0.702 nan 8.230 nan 0.000 0.422 602 A N 2.178 125.021 122.820 0.037 0.000 2.593 602 A HA 0.568 4.890 4.320 0.003 0.000 0.290 602 A C -2.123 175.527 177.584 0.111 0.000 1.126 602 A CA -0.590 51.497 52.037 0.082 0.000 0.695 602 A CB 0.983 20.026 19.000 0.073 0.000 1.290 602 A HN 0.642 nan 8.150 nan 0.000 0.414 603 W N 1.978 123.272 121.300 -0.011 0.000 2.303 603 W HA 0.460 5.121 4.660 0.003 0.000 0.318 603 W C 0.592 177.106 176.519 -0.010 0.000 1.362 603 W CA 1.475 58.815 57.345 -0.009 0.000 1.234 603 W CB 0.826 30.281 29.460 -0.008 0.000 1.248 603 W HN 0.868 nan 8.180 nan 0.000 0.546 604 T N 1.125 115.300 114.554 -0.631 0.000 2.942 604 T HA 0.212 4.564 4.350 0.003 0.000 0.289 604 T C 0.847 174.759 174.700 -1.313 0.000 1.044 604 T CA -0.646 61.097 62.100 -0.594 0.000 1.023 604 T CB 1.733 70.400 68.868 -0.335 0.000 1.123 604 T HN 0.653 nan 8.240 nan 0.000 0.512 605 E N 0.002 119.736 120.200 -0.775 0.000 2.208 605 E HA -0.173 4.178 4.350 0.003 0.000 0.202 605 E C 1.224 177.488 176.600 -0.560 0.000 1.014 605 E CA 1.711 57.747 56.400 -0.607 0.000 0.819 605 E CB -0.205 29.393 29.700 -0.171 0.000 0.735 605 E HN 0.627 nan 8.360 nan 0.000 0.469 606 V N -1.436 118.188 119.914 -0.484 0.000 3.021 606 V HA 0.504 4.626 4.120 0.003 0.000 0.385 606 V C 0.480 176.345 176.094 -0.383 0.000 1.303 606 V CA -0.076 62.032 62.300 -0.321 0.000 1.471 606 V CB -0.616 31.088 31.823 -0.198 0.000 1.419 606 V HN 0.349 nan 8.190 nan 0.000 0.551 607 G N 0.717 109.150 108.800 -0.611 0.000 2.796 607 G HA2 0.087 4.048 3.960 0.003 0.000 0.226 607 G HA3 0.087 4.048 3.960 0.003 0.000 0.226 607 G C 0.314 174.916 174.900 -0.497 0.000 1.381 607 G CA -0.321 44.483 45.100 -0.493 0.000 0.867 607 G HN 1.734 nan 8.290 nan 0.000 0.552 608 G N -0.231 108.457 108.800 -0.185 0.000 2.353 608 G HA2 0.490 4.452 3.960 0.003 0.000 0.239 608 G HA3 0.490 4.452 3.960 0.003 0.000 0.239 608 G C -0.135 174.705 174.900 -0.101 0.000 1.295 608 G CA 1.454 46.510 45.100 -0.073 0.000 0.884 608 G HN 1.041 nan 8.290 nan 0.000 0.537 609 D N 0.190 120.539 120.400 -0.084 0.000 2.639 609 D HA 0.277 4.919 4.640 0.003 0.000 0.271 609 D C -0.835 175.440 176.300 -0.041 0.000 1.254 609 D CA -0.737 53.219 54.000 -0.073 0.000 0.810 609 D CB 1.395 42.125 40.800 -0.117 0.000 1.351 609 D HN 0.342 nan 8.370 nan 0.000 0.427 610 L N 2.143 123.346 121.223 -0.034 0.000 2.313 610 L HA 0.503 4.845 4.340 0.003 0.000 0.282 610 L C -1.134 175.719 176.870 -0.028 0.000 1.092 610 L CA -0.221 54.606 54.840 -0.022 0.000 0.831 610 L CB -0.033 42.016 42.059 -0.016 0.000 1.159 610 L HN 0.324 nan 8.230 nan 0.000 0.442 611 L N 4.310 125.520 121.223 -0.022 0.000 2.342 611 L HA 0.502 4.844 4.340 0.003 0.000 0.271 611 L C -0.194 176.663 176.870 -0.021 0.000 1.008 611 L CA -0.701 54.123 54.840 -0.027 0.000 0.818 611 L CB 2.196 44.239 42.059 -0.026 0.000 1.296 611 L HN 0.488 nan 8.230 nan 0.000 0.427 612 T N 2.972 117.512 114.554 -0.025 0.000 2.929 612 T HA 0.444 4.795 4.350 0.003 0.000 0.331 612 T C -0.088 174.601 174.700 -0.019 0.000 1.120 612 T CA -0.369 61.721 62.100 -0.017 0.000 0.973 612 T CB 0.097 68.959 68.868 -0.011 0.000 1.036 612 T HN 0.118 nan 8.240 nan 0.000 0.502 613 I N 3.619 124.182 120.570 -0.013 0.000 2.471 613 I HA 0.162 4.333 4.170 0.003 0.000 0.286 613 I C 0.724 176.846 176.117 0.008 0.000 1.079 613 I CA 0.129 61.425 61.300 -0.007 0.000 1.398 613 I CB 0.393 38.394 38.000 0.001 0.000 1.403 613 I HN 0.526 nan 8.210 nan 0.000 0.530 614 E N 4.349 124.561 120.200 0.021 0.000 2.199 614 E HA 0.642 4.993 4.350 0.003 0.000 0.269 614 E C -0.799 175.830 176.600 0.049 0.000 0.899 614 E CA -0.827 55.593 56.400 0.033 0.000 0.772 614 E CB 1.894 31.623 29.700 0.049 0.000 1.155 614 E HN 0.596 nan 8.360 nan 0.000 0.408 615 T N -1.186 113.394 114.554 0.044 0.000 2.937 615 T HA 0.672 5.023 4.350 0.003 0.000 0.297 615 T C -0.606 174.131 174.700 0.061 0.000 0.991 615 T CA -0.939 61.203 62.100 0.070 0.000 0.990 615 T CB 1.456 70.365 68.868 0.069 0.000 0.991 615 T HN 0.446 nan 8.240 nan 0.000 0.440 616 A N 2.129 124.999 122.820 0.083 0.000 2.304 616 A HA 0.670 4.991 4.320 0.003 0.000 0.323 616 A C 0.562 178.220 177.584 0.123 0.000 1.195 616 A CA -0.950 51.135 52.037 0.079 0.000 0.826 616 A CB 0.116 19.152 19.000 0.060 0.000 1.184 616 A HN 1.533 nan 8.150 nan 0.000 0.496 617 c N 2.380 121.041 118.600 0.103 0.000 2.816 617 c HA 0.659 5.231 4.570 0.003 0.000 0.255 617 c C 0.116 174.270 174.090 0.105 0.000 1.141 617 c CA -0.795 55.611 56.329 0.128 0.000 1.554 617 c CB -1.437 41.143 42.510 0.117 0.000 1.778 617 c HN 0.945 nan 8.230 nan 0.000 0.429 618 V N -1.144 118.831 119.914 0.101 0.000 2.834 618 V HA 0.764 4.885 4.120 0.003 0.000 0.313 618 V C -2.698 173.436 176.094 0.068 0.000 1.060 618 V CA -2.655 59.689 62.300 0.073 0.000 0.989 618 V CB 0.824 32.683 31.823 0.061 0.000 1.041 618 V HN 0.412 nan 8.190 nan 0.000 0.459 619 P HA 0.424 nan 4.420 nan 0.000 0.262 619 P C 0.319 177.631 177.300 0.020 0.000 1.182 619 P CA 1.206 64.329 63.100 0.037 0.000 0.761 619 P CB 0.534 32.250 31.700 0.027 0.000 0.795 620 G N 2.510 111.311 108.800 0.002 0.000 2.562 620 G HA2 0.210 4.172 3.960 0.003 0.000 0.190 620 G HA3 0.210 4.172 3.960 0.003 0.000 0.190 620 G C -0.532 174.327 174.900 -0.067 0.000 1.196 620 G CA -0.453 44.631 45.100 -0.027 0.000 0.986 620 G HN 0.218 nan 8.290 nan 0.000 0.512 621 K N 0.118 120.452 120.400 -0.111 0.000 2.413 621 K HA 0.373 4.695 4.320 0.003 0.000 0.204 621 K C 0.814 177.235 176.600 -0.299 0.000 1.041 621 K CA 0.464 56.655 56.287 -0.160 0.000 1.082 621 K CB 1.580 34.007 32.500 -0.123 0.000 0.871 621 K HN 1.806 nan 8.250 nan 0.000 0.535 622 G N 2.446 110.992 108.800 -0.422 0.000 2.356 622 G HA2 -0.218 3.744 3.960 0.003 0.000 0.233 622 G HA3 -0.218 3.744 3.960 0.003 0.000 0.233 622 G C -0.652 173.803 174.900 -0.742 0.000 1.105 622 G CA -0.398 44.102 45.100 -1.000 0.000 0.861 622 G HN 0.176 nan 8.290 nan 0.000 0.493 623 K N -0.383 119.841 120.400 -0.293 0.000 2.244 623 K HA 0.677 4.999 4.320 0.003 0.000 0.260 623 K C -0.434 176.219 176.600 0.088 0.000 0.951 623 K CA -1.096 55.141 56.287 -0.083 0.000 0.826 623 K CB 2.371 34.822 32.500 -0.081 0.000 1.108 623 K HN 0.189 nan 8.250 nan 0.000 0.433 624 L N 2.016 123.330 121.223 0.152 0.000 2.287 624 L HA 0.397 4.739 4.340 0.003 0.000 0.287 624 L C -0.989 175.854 176.870 -0.045 0.000 1.022 624 L CA 0.401 55.346 54.840 0.175 0.000 0.814 624 L CB 1.567 43.790 42.059 0.274 0.000 1.217 624 L HN 0.525 nan 8.230 nan 0.000 0.420 625 T N 5.390 119.894 114.554 -0.084 0.000 2.829 625 T HA 0.677 5.029 4.350 0.003 0.000 0.280 625 T C -1.439 173.163 174.700 -0.163 0.000 0.999 625 T CA -0.061 61.843 62.100 -0.327 0.000 0.983 625 T CB 0.942 69.530 68.868 -0.467 0.000 0.968 625 T HN 0.443 nan 8.240 nan 0.000 0.446 626 Y N -0.332 119.961 120.300 -0.012 0.000 2.433 626 Y HA 0.767 5.319 4.550 0.002 0.000 0.337 626 Y C -0.075 175.900 175.900 0.124 0.000 1.026 626 Y CA -1.300 56.863 58.100 0.105 0.000 1.037 626 Y CB 0.912 39.426 38.460 0.090 0.000 1.245 626 Y HN 0.703 nan 8.280 nan 0.000 0.443 627 T N -1.616 113.182 114.554 0.407 0.000 2.812 627 T HA 0.786 5.138 4.350 0.003 0.000 0.294 627 T C 0.239 175.074 174.700 0.225 0.000 1.159 627 T CA -0.777 61.529 62.100 0.343 0.000 1.008 627 T CB 1.365 70.491 68.868 0.430 0.000 1.289 627 T HN 1.937 nan 8.240 nan 0.000 0.514 628 G N -0.060 108.832 108.800 0.154 0.000 2.247 628 G HA2 0.176 4.138 3.960 0.003 0.000 0.111 628 G HA3 0.176 4.138 3.960 0.003 0.000 0.111 628 G C 0.197 175.114 174.900 0.029 0.000 1.045 628 G CA 0.020 45.110 45.100 -0.016 0.000 0.715 628 G HN 1.718 nan 8.290 nan 0.000 0.485 629 S N -1.254 114.492 115.700 0.077 0.000 3.628 629 S HA -0.194 4.278 4.470 0.003 0.000 0.373 629 S C 0.683 175.329 174.600 0.076 0.000 0.968 629 S CA 1.179 59.423 58.200 0.073 0.000 1.215 629 S CB -1.287 61.946 63.200 0.056 0.000 0.912 629 S HN 1.028 nan 8.310 nan 0.000 0.495 630 L N 1.200 122.478 121.223 0.090 0.000 2.305 630 L HA 0.582 4.923 4.340 0.003 0.000 0.281 630 L C 1.307 178.224 176.870 0.078 0.000 1.085 630 L CA -0.378 54.510 54.840 0.080 0.000 0.813 630 L CB 0.610 42.718 42.059 0.081 0.000 1.157 630 L HN 0.398 nan 8.230 nan 0.000 0.436 631 G N 1.133 109.974 108.800 0.069 0.000 2.634 631 G HA2 0.100 4.062 3.960 0.003 0.000 0.255 631 G HA3 0.100 4.062 3.960 0.003 0.000 0.255 631 G C 0.562 175.474 174.900 0.020 0.000 1.205 631 G CA -0.301 44.830 45.100 0.051 0.000 0.884 631 G HN 0.789 nan 8.290 nan 0.000 0.549 632 E N -0.719 119.489 120.200 0.013 0.000 2.097 632 E HA -0.162 4.189 4.350 0.003 0.000 0.196 632 E C 2.637 179.217 176.600 -0.032 0.000 1.000 632 E CA 1.237 57.637 56.400 -0.000 0.000 0.804 632 E CB -0.116 29.585 29.700 0.003 0.000 0.740 632 E HN 0.227 nan 8.360 nan 0.000 0.454 633 V N 0.435 120.327 119.914 -0.037 0.000 2.427 633 V HA -0.214 3.907 4.120 0.003 0.000 0.248 633 V C 2.272 178.331 176.094 -0.059 0.000 1.051 633 V CA 1.857 64.128 62.300 -0.048 0.000 1.048 633 V CB -0.380 31.412 31.823 -0.053 0.000 0.666 633 V HN 0.406 nan 8.190 nan 0.000 0.456 634 M N -0.688 118.882 119.600 -0.050 0.000 2.319 634 M HA -0.171 4.310 4.480 0.003 0.000 0.265 634 M C 2.182 178.394 176.300 -0.147 0.000 1.068 634 M CA 1.561 56.825 55.300 -0.059 0.000 1.118 634 M CB -0.037 32.554 32.600 -0.014 0.000 1.395 634 M HN 0.316 nan 8.290 nan 0.000 0.435 635 Q N 0.051 119.736 119.800 -0.192 0.000 2.123 635 Q HA -0.157 4.185 4.340 0.003 0.000 0.199 635 Q C 1.624 177.381 176.000 -0.406 0.000 0.966 635 Q CA 1.564 57.098 55.803 -0.448 0.000 0.845 635 Q CB -0.010 28.554 28.738 -0.289 0.000 0.907 635 Q HN 0.633 nan 8.270 nan 0.000 0.439 636 E N 0.142 120.226 120.200 -0.193 0.000 2.274 636 E HA -0.104 4.248 4.350 0.003 0.000 0.194 636 E C 2.012 178.547 176.600 -0.108 0.000 0.996 636 E CA 1.123 57.449 56.400 -0.123 0.000 0.840 636 E CB 0.114 29.774 29.700 -0.066 0.000 0.772 636 E HN 0.288 nan 8.360 nan 0.000 0.491 637 S N 0.387 116.021 115.700 -0.111 0.000 2.470 637 S HA 0.006 4.478 4.470 0.003 0.000 0.225 637 S C 1.966 176.516 174.600 -0.084 0.000 1.006 637 S CA 0.164 58.318 58.200 -0.076 0.000 0.934 637 S CB -0.187 62.980 63.200 -0.054 0.000 0.778 637 S HN 0.136 nan 8.310 nan 0.000 0.517 638 I N 1.421 121.905 120.570 -0.143 0.000 2.233 638 I HA -0.136 4.036 4.170 0.003 0.000 0.243 638 I C 3.016 179.086 176.117 -0.078 0.000 1.093 638 I CA 1.173 62.401 61.300 -0.121 0.000 1.380 638 I CB -0.401 37.462 38.000 -0.227 0.000 1.067 638 I HN 0.331 nan 8.210 nan 0.000 0.413 639 Q N 0.664 120.396 119.800 -0.112 0.000 2.096 639 Q HA -0.216 4.126 4.340 0.003 0.000 0.204 639 Q C 2.427 178.411 176.000 -0.026 0.000 0.982 639 Q CA 1.963 57.748 55.803 -0.031 0.000 0.850 639 Q CB -0.263 28.466 28.738 -0.017 0.000 0.901 639 Q HN 0.571 nan 8.270 nan 0.000 0.422 640 A N 0.758 123.556 122.820 -0.037 0.000 1.933 640 A HA -0.118 4.203 4.320 0.003 0.000 0.218 640 A C 2.241 179.814 177.584 -0.020 0.000 1.175 640 A CA 1.539 53.561 52.037 -0.025 0.000 0.628 640 A CB -0.716 18.268 19.000 -0.026 0.000 0.814 640 A HN 0.419 nan 8.150 nan 0.000 0.444 641 A N -0.637 122.169 122.820 -0.023 0.000 1.933 641 A HA 0.010 4.332 4.320 0.003 0.000 0.218 641 A C 2.107 179.685 177.584 -0.010 0.000 1.175 641 A CA 1.697 53.725 52.037 -0.015 0.000 0.628 641 A CB -0.486 18.506 19.000 -0.014 0.000 0.814 641 A HN 0.671 nan 8.150 nan 0.000 0.444 642 L N -0.600 120.617 121.223 -0.010 0.000 2.095 642 L HA -0.018 4.323 4.340 0.003 0.000 0.204 642 L C 2.272 179.132 176.870 -0.016 0.000 1.080 642 L CA 2.649 57.482 54.840 -0.012 0.000 0.759 642 L CB -1.065 40.971 42.059 -0.038 0.000 0.914 642 L HN 0.291 nan 8.230 nan 0.000 0.439 643 T N -1.046 113.493 114.554 -0.025 0.000 2.929 643 T HA -0.119 4.232 4.350 0.003 0.000 0.271 643 T C 1.915 176.616 174.700 0.003 0.000 1.085 643 T CA 1.348 63.438 62.100 -0.017 0.000 1.125 643 T CB -0.231 68.629 68.868 -0.014 0.000 0.874 643 T HN 0.199 nan 8.240 nan 0.000 0.494 644 V N 1.386 121.300 119.914 -0.001 0.000 2.488 644 V HA -0.063 4.059 4.120 0.003 0.000 0.246 644 V C 2.650 178.745 176.094 0.001 0.000 1.046 644 V CA 1.415 63.715 62.300 -0.000 0.000 1.053 644 V CB -0.224 31.595 31.823 -0.007 0.000 0.679 644 V HN 0.543 nan 8.190 nan 0.000 0.458 645 V N -0.923 118.990 119.914 -0.003 0.000 2.951 645 V HA -0.017 4.105 4.120 0.003 0.000 0.255 645 V C 2.381 178.492 176.094 0.029 0.000 1.088 645 V CA 1.557 63.840 62.300 -0.029 0.000 1.109 645 V CB -0.491 31.273 31.823 -0.099 0.000 0.724 645 V HN 0.395 nan 8.190 nan 0.000 0.471 646 R N 1.416 121.986 120.500 0.118 0.000 2.062 646 R HA 0.100 4.442 4.340 0.003 0.000 0.231 646 R C 2.323 178.707 176.300 0.140 0.000 1.136 646 R CA 2.075 58.317 56.100 0.236 0.000 0.948 646 R CB -1.059 29.304 30.300 0.104 0.000 0.845 646 R HN 0.562 nan 8.270 nan 0.000 0.430 647 A N 0.034 122.895 122.820 0.068 0.000 2.121 647 A HA -0.066 4.255 4.320 0.003 0.000 0.218 647 A C 1.343 178.949 177.584 0.037 0.000 1.154 647 A CA 1.213 53.277 52.037 0.045 0.000 0.679 647 A CB -0.180 18.835 19.000 0.025 0.000 0.795 647 A HN 0.306 nan 8.150 nan 0.000 0.458 648 R N -1.436 119.082 120.500 0.030 0.000 2.629 648 R HA 0.380 4.722 4.340 0.003 0.000 0.386 648 R C 1.560 177.861 176.300 0.002 0.000 1.071 648 R CA 0.433 56.540 56.100 0.012 0.000 1.104 648 R CB 0.253 30.551 30.300 -0.004 0.000 1.370 648 R HN 0.360 nan 8.270 nan 0.000 0.574 649 A N 1.434 124.270 122.820 0.027 0.000 1.865 649 A HA -0.262 4.059 4.320 0.003 0.000 0.217 649 A C 2.060 179.645 177.584 0.001 0.000 1.191 649 A CA 1.926 53.963 52.037 -0.001 0.000 0.623 649 A CB -0.207 18.861 19.000 0.112 0.000 0.826 649 A HN 0.291 nan 8.150 nan 0.000 0.444 650 E N 0.510 120.727 120.200 0.029 0.000 2.058 650 E HA -0.198 4.154 4.350 0.003 0.000 0.194 650 E C 1.885 178.488 176.600 0.005 0.000 0.997 650 E CA 2.056 58.469 56.400 0.021 0.000 0.801 650 E CB -0.302 29.415 29.700 0.028 0.000 0.746 650 E HN 0.633 nan 8.360 nan 0.000 0.450 651 K N -0.501 119.900 120.400 0.001 0.000 2.280 651 K HA -0.098 4.224 4.320 0.003 0.000 0.202 651 K C 1.257 177.849 176.600 -0.014 0.000 1.047 651 K CA 0.713 56.997 56.287 -0.005 0.000 0.942 651 K CB 0.002 32.500 32.500 -0.004 0.000 0.739 651 K HN 0.164 nan 8.250 nan 0.000 0.457 652 L N -0.053 121.155 121.223 -0.025 0.000 2.592 652 L HA 0.148 4.490 4.340 0.003 0.000 0.227 652 L C 1.075 177.920 176.870 -0.042 0.000 1.127 652 L CA 0.829 55.645 54.840 -0.041 0.000 0.884 652 L CB -0.508 41.511 42.059 -0.066 0.000 1.065 652 L HN 0.432 nan 8.230 nan 0.000 0.457 653 G N 0.209 108.993 108.800 -0.027 0.000 2.160 653 G HA2 -0.287 3.674 3.960 0.003 0.000 0.251 653 G HA3 -0.287 3.674 3.960 0.003 0.000 0.251 653 G C 0.407 175.290 174.900 -0.027 0.000 1.008 653 G CA 0.271 45.359 45.100 -0.020 0.000 0.724 653 G HN 0.334 nan 8.290 nan 0.000 0.514 654 I N 0.415 120.960 120.570 -0.043 0.000 2.392 654 I HA 0.187 4.359 4.170 0.003 0.000 0.295 654 I C 0.895 177.026 176.117 0.023 0.000 0.985 654 I CA -0.794 60.467 61.300 -0.065 0.000 1.221 654 I CB 1.454 39.326 38.000 -0.214 0.000 1.366 654 I HN 0.262 nan 8.210 nan 0.000 0.467 655 N N 7.242 125.986 118.700 0.074 0.000 2.411 655 N HA 0.006 4.747 4.740 0.003 0.000 0.261 655 N C -1.798 173.857 175.510 0.241 0.000 1.248 655 N CA -1.028 52.104 53.050 0.136 0.000 0.885 655 N CB 0.994 39.568 38.487 0.145 0.000 1.062 655 N HN 0.315 nan 8.380 nan 0.000 0.471 656 P HA -0.099 nan 4.420 nan 0.000 0.222 656 P C -0.618 176.786 177.300 0.175 0.000 1.142 656 P CA 1.174 64.385 63.100 0.185 0.000 0.788 656 P CB 0.211 31.973 31.700 0.102 0.000 0.767 657 D N -1.896 118.593 120.400 0.149 0.000 2.670 657 D HA 0.092 4.734 4.640 0.003 0.000 0.255 657 D C 1.057 177.393 176.300 0.061 0.000 1.286 657 D CA -0.319 53.714 54.000 0.055 0.000 0.830 657 D CB -0.550 40.272 40.800 0.037 0.000 1.065 657 D HN 0.235 nan 8.370 nan 0.000 0.486 658 F N -0.814 119.187 119.950 0.085 0.000 2.146 658 F HA -0.110 4.419 4.527 0.002 0.000 0.298 658 F C 2.002 177.895 175.800 0.156 0.000 1.096 658 F CA 0.652 58.711 58.000 0.098 0.000 1.275 658 F CB -0.690 38.363 39.000 0.089 0.000 1.008 658 F HN -0.005 nan 8.300 nan 0.000 0.480 659 Y N 1.118 120.713 120.300 -1.175 0.000 2.421 659 Y HA -0.152 4.399 4.550 0.002 0.000 0.292 659 Y C 2.551 178.263 175.900 -0.313 0.000 1.136 659 Y CA 1.120 58.751 58.100 -0.781 0.000 1.255 659 Y CB -0.195 37.722 38.460 -0.906 0.000 0.991 659 Y HN 0.307 nan 8.280 nan 0.000 0.552 660 E N 1.160 121.229 120.200 -0.217 0.000 2.204 660 E HA -0.207 4.145 4.350 0.003 0.000 0.195 660 E C 0.625 177.132 176.600 -0.156 0.000 0.990 660 E CA 1.315 57.608 56.400 -0.178 0.000 0.821 660 E CB 0.067 29.711 29.700 -0.093 0.000 0.750 660 E HN 0.519 nan 8.360 nan 0.000 0.477 661 K N -0.867 119.471 120.400 -0.103 0.000 3.012 661 K HA 0.377 4.699 4.320 0.003 0.000 0.207 661 K C -0.395 176.195 176.600 -0.016 0.000 1.130 661 K CA -0.553 55.700 56.287 -0.057 0.000 1.021 661 K CB 0.937 33.428 32.500 -0.015 0.000 0.736 661 K HN -0.201 nan 8.250 nan 0.000 0.448 662 R N 0.654 121.131 120.500 -0.038 0.000 2.651 662 R HA 0.337 4.679 4.340 0.003 0.000 0.278 662 R C -1.847 174.468 176.300 0.025 0.000 1.010 662 R CA -0.341 55.798 56.100 0.064 0.000 0.896 662 R CB 1.482 31.925 30.300 0.240 0.000 1.211 662 R HN 0.142 nan 8.270 nan 0.000 0.456 663 D N 3.004 123.447 120.400 0.072 0.000 2.278 663 D HA 0.384 5.025 4.640 0.003 0.000 0.245 663 D C -0.417 175.983 176.300 0.166 0.000 1.052 663 D CA -0.235 53.810 54.000 0.075 0.000 0.834 663 D CB 1.597 42.415 40.800 0.030 0.000 1.194 663 D HN 0.240 nan 8.370 nan 0.000 0.481 664 I N 2.591 123.294 120.570 0.222 0.000 2.362 664 I HA 0.151 4.323 4.170 0.003 0.000 0.289 664 I C -0.164 176.092 176.117 0.231 0.000 0.994 664 I CA -0.465 60.982 61.300 0.246 0.000 1.158 664 I CB 1.208 39.387 38.000 0.298 0.000 1.315 664 I HN 0.317 nan 8.210 nan 0.000 0.451 665 H N 6.588 125.730 119.070 0.120 0.000 2.587 665 H HA 0.542 5.100 4.556 0.003 0.000 0.325 665 H C -1.477 173.935 175.328 0.140 0.000 1.012 665 H CA -0.680 55.434 56.048 0.111 0.000 1.213 665 H CB 1.610 31.416 29.762 0.074 0.000 1.431 665 H HN 0.236 nan 8.280 nan 0.000 0.492 666 V N 7.144 127.411 119.914 0.589 0.000 2.370 666 V HA 0.210 4.332 4.120 0.003 0.000 0.283 666 V C 0.011 176.362 176.094 0.429 0.000 1.023 666 V CA -0.634 61.888 62.300 0.370 0.000 0.857 666 V CB 1.077 33.070 31.823 0.282 0.000 0.985 666 V HN 0.762 nan 8.190 nan 0.000 0.443 667 H N 4.040 123.169 119.070 0.098 0.000 2.609 667 H HA 0.580 5.138 4.556 0.003 0.000 0.344 667 H C -1.684 173.666 175.328 0.036 0.000 1.040 667 H CA -0.530 55.550 56.048 0.054 0.000 1.216 667 H CB 2.368 32.039 29.762 -0.152 0.000 1.529 667 H HN 0.435 nan 8.280 nan 0.000 0.519 668 V N 7.675 127.290 119.914 -0.498 0.000 2.257 668 V HA 0.196 4.318 4.120 0.003 0.000 0.269 668 V C -2.148 173.658 176.094 -0.479 0.000 1.040 668 V CA -1.622 60.474 62.300 -0.341 0.000 0.813 668 V CB 0.465 32.199 31.823 -0.148 0.000 1.065 668 V HN 0.726 nan 8.190 nan 0.000 0.457 669 P HA -0.041 nan 4.420 nan 0.000 0.271 669 P C 0.281 177.529 177.300 -0.086 0.000 1.197 669 P CA 0.638 63.661 63.100 -0.129 0.000 0.777 669 P CB 0.270 31.974 31.700 0.007 0.000 0.827 670 E N -0.135 120.058 120.200 -0.013 0.000 2.265 670 E HA -0.110 4.242 4.350 0.003 0.000 0.245 670 E C 1.114 177.709 176.600 -0.009 0.000 1.150 670 E CA 0.816 57.208 56.400 -0.012 0.000 0.720 670 E CB -1.772 27.906 29.700 -0.037 0.000 1.245 670 E HN 0.564 nan 8.360 nan 0.000 0.403 671 G N 0.491 109.315 108.800 0.040 0.000 2.475 671 G HA2 -0.157 3.805 3.960 0.003 0.000 0.220 671 G HA3 -0.157 3.805 3.960 0.003 0.000 0.220 671 G C 1.368 176.302 174.900 0.056 0.000 1.125 671 G CA 1.029 46.177 45.100 0.079 0.000 0.755 671 G HN 0.654 nan 8.290 nan 0.000 0.565 672 A N -0.384 122.459 122.820 0.038 0.000 2.021 672 A HA 0.275 4.597 4.320 0.003 0.000 0.216 672 A C 1.464 179.058 177.584 0.017 0.000 1.163 672 A CA 0.920 52.975 52.037 0.030 0.000 0.676 672 A CB -0.172 18.842 19.000 0.023 0.000 0.818 672 A HN 0.201 nan 8.150 nan 0.000 0.453 673 T N 3.423 117.976 114.554 -0.001 0.000 2.751 673 T HA 0.347 4.699 4.350 0.003 0.000 0.290 673 T C -2.599 172.096 174.700 -0.009 0.000 0.919 673 T CA -0.630 61.457 62.100 -0.021 0.000 1.136 673 T CB 0.660 69.498 68.868 -0.050 0.000 0.875 673 T HN 0.125 nan 8.240 nan 0.000 0.532 674 P HA 0.250 nan 4.420 nan 0.000 0.268 674 P C -0.315 177.025 177.300 0.067 0.000 1.205 674 P CA -0.175 62.963 63.100 0.063 0.000 0.771 674 P CB 0.596 32.358 31.700 0.103 0.000 0.858 675 K N 1.580 122.063 120.400 0.137 0.000 2.536 675 K HA 0.720 5.042 4.320 0.003 0.000 0.269 675 K C -1.200 175.555 176.600 0.260 0.000 0.965 675 K CA -0.728 55.672 56.287 0.188 0.000 0.860 675 K CB 2.349 34.896 32.500 0.078 0.000 1.423 675 K HN 0.346 nan 8.250 nan 0.000 0.438 676 D N -1.006 119.593 120.400 0.332 0.000 2.769 676 D HA 0.528 5.170 4.640 0.003 0.000 0.309 676 D C -1.134 175.245 176.300 0.131 0.000 1.315 676 D CA 0.893 54.995 54.000 0.171 0.000 0.780 676 D CB 1.874 42.728 40.800 0.090 0.000 1.312 676 D HN 0.704 nan 8.370 nan 0.000 0.437 677 G N 0.089 108.897 108.800 0.012 0.000 2.612 677 G HA2 -0.009 3.953 3.960 0.003 0.000 0.686 677 G HA3 -0.009 3.953 3.960 0.003 0.000 0.686 677 G C -2.463 172.439 174.900 0.002 0.000 1.274 677 G CA -0.076 45.018 45.100 -0.010 0.000 0.849 677 G HN 0.413 nan 8.290 nan 0.000 0.595 678 P HA 0.231 nan 4.420 nan 0.000 0.259 678 P C 1.650 178.955 177.300 0.008 0.000 1.233 678 P CA 1.239 64.335 63.100 -0.007 0.000 0.827 678 P CB 0.449 32.139 31.700 -0.016 0.000 1.154 679 A N 0.916 123.752 122.820 0.026 0.000 2.194 679 A HA 0.005 4.327 4.320 0.003 0.000 0.220 679 A C 2.125 179.726 177.584 0.028 0.000 1.162 679 A CA 1.733 53.790 52.037 0.034 0.000 0.674 679 A CB -1.149 17.884 19.000 0.056 0.000 0.789 679 A HN 0.271 nan 8.150 nan 0.000 0.470 680 A N -1.140 121.693 122.820 0.022 0.000 2.308 680 A HA 0.434 4.756 4.320 0.003 0.000 0.217 680 A C 2.070 179.655 177.584 0.003 0.000 1.216 680 A CA 1.033 53.078 52.037 0.013 0.000 0.864 680 A CB -0.806 18.202 19.000 0.013 0.000 0.902 680 A HN 0.619 nan 8.150 nan 0.000 0.499 681 G N 2.109 110.908 108.800 -0.001 0.000 2.631 681 G HA2 -0.375 3.587 3.960 0.003 0.000 0.219 681 G HA3 -0.375 3.587 3.960 0.003 0.000 0.219 681 G C 1.542 176.439 174.900 -0.004 0.000 1.214 681 G CA 1.717 46.812 45.100 -0.008 0.000 0.785 681 G HN 0.897 nan 8.290 nan 0.000 0.596 682 I N -0.750 119.821 120.570 0.001 0.000 2.335 682 I HA -0.023 4.149 4.170 0.003 0.000 0.251 682 I C 2.783 178.899 176.117 -0.002 0.000 1.129 682 I CA 1.720 63.020 61.300 0.001 0.000 1.402 682 I CB -0.493 37.511 38.000 0.007 0.000 1.069 682 I HN 0.188 nan 8.210 nan 0.000 0.424 683 A N 1.428 124.248 122.820 -0.000 0.000 1.929 683 A HA -0.027 4.295 4.320 0.003 0.000 0.216 683 A C 2.357 179.940 177.584 -0.001 0.000 1.176 683 A CA 1.331 53.367 52.037 -0.002 0.000 0.628 683 A CB -0.422 18.578 19.000 -0.000 0.000 0.816 683 A HN 0.400 nan 8.150 nan 0.000 0.444 684 M N -0.873 118.727 119.600 -0.000 0.000 2.117 684 M HA -0.134 4.348 4.480 0.003 0.000 0.262 684 M C 2.447 178.748 176.300 0.002 0.000 1.065 684 M CA 1.175 56.478 55.300 0.004 0.000 1.114 684 M CB -1.806 30.794 32.600 -0.001 0.000 1.361 684 M HN 0.620 nan 8.290 nan 0.000 0.408 685 C N 0.601 119.897 119.300 -0.005 0.000 2.435 685 C HA -0.113 4.349 4.460 0.003 0.000 0.279 685 C C 2.813 177.793 174.990 -0.017 0.000 1.321 685 C CA 1.514 60.525 59.018 -0.012 0.000 1.752 685 C CB -0.932 26.800 27.740 -0.013 0.000 1.959 685 C HN 0.551 nan 8.230 nan 0.000 0.500 686 T N 0.376 114.922 114.554 -0.014 0.000 2.942 686 T HA 0.028 4.380 4.350 0.003 0.000 0.265 686 T C 2.059 176.749 174.700 -0.016 0.000 1.062 686 T CA 1.348 63.438 62.100 -0.018 0.000 1.139 686 T CB -0.326 68.532 68.868 -0.016 0.000 0.883 686 T HN 0.652 nan 8.240 nan 0.000 0.468 687 A N 1.246 124.062 122.820 -0.007 0.000 1.898 687 A HA 0.092 4.414 4.320 0.003 0.000 0.216 687 A C 2.250 179.834 177.584 -0.001 0.000 1.181 687 A CA 0.981 53.018 52.037 -0.000 0.000 0.620 687 A CB -0.735 18.273 19.000 0.012 0.000 0.819 687 A HN 0.433 nan 8.150 nan 0.000 0.442 688 L N -0.572 120.650 121.223 -0.002 0.000 1.994 688 L HA -0.171 4.171 4.340 0.003 0.000 0.208 688 L C 2.566 179.404 176.870 -0.053 0.000 1.071 688 L CA 1.295 56.129 54.840 -0.010 0.000 0.745 688 L CB -0.778 41.277 42.059 -0.007 0.000 0.892 688 L HN 0.233 nan 8.230 nan 0.000 0.431 689 V N -0.582 119.294 119.914 -0.063 0.000 2.278 689 V HA -0.377 3.744 4.120 0.003 0.000 0.251 689 V C 2.770 178.823 176.094 -0.069 0.000 1.062 689 V CA 2.242 64.491 62.300 -0.084 0.000 1.038 689 V CB -0.636 31.149 31.823 -0.063 0.000 0.646 689 V HN 0.523 nan 8.190 nan 0.000 0.447 690 S N -1.614 114.060 115.700 -0.043 0.000 2.359 690 S HA -0.277 4.195 4.470 0.003 0.000 0.224 690 S C 2.096 176.679 174.600 -0.028 0.000 1.035 690 S CA 2.053 60.234 58.200 -0.032 0.000 1.018 690 S CB -0.665 62.522 63.200 -0.020 0.000 0.876 690 S HN 0.684 nan 8.310 nan 0.000 0.448 691 c N 1.150 119.737 118.600 -0.020 0.000 2.436 691 c HA 0.079 4.650 4.570 0.003 0.000 0.277 691 c C 2.517 176.596 174.090 -0.019 0.000 1.241 691 c CA 0.978 57.303 56.329 -0.006 0.000 1.721 691 c CB -1.658 40.862 42.510 0.017 0.000 2.043 691 c HN 0.702 nan 8.230 nan 0.000 0.472 692 L N 0.610 121.800 121.223 -0.055 0.000 2.275 692 L HA -0.046 4.296 4.340 0.003 0.000 0.215 692 L C 2.382 179.201 176.870 -0.084 0.000 1.119 692 L CA 1.961 56.745 54.840 -0.093 0.000 0.790 692 L CB -0.605 41.306 42.059 -0.246 0.000 0.919 692 L HN 0.639 nan 8.230 nan 0.000 0.443 693 T N -5.495 109.017 114.554 -0.069 0.000 3.044 693 T HA 0.314 4.665 4.350 0.003 0.000 0.260 693 T C 1.457 176.139 174.700 -0.030 0.000 1.019 693 T CA 0.403 62.472 62.100 -0.053 0.000 0.921 693 T CB 0.973 69.805 68.868 -0.060 0.000 1.053 693 T HN 0.353 nan 8.240 nan 0.000 0.533 694 G N 2.124 110.909 108.800 -0.023 0.000 2.220 694 G HA2 -0.336 3.626 3.960 0.003 0.000 0.269 694 G HA3 -0.336 3.626 3.960 0.003 0.000 0.269 694 G C 0.034 174.925 174.900 -0.015 0.000 0.977 694 G CA 0.226 45.318 45.100 -0.014 0.000 0.634 694 G HN 0.816 nan 8.290 nan 0.000 0.539 695 N N 2.256 120.943 118.700 -0.020 0.000 2.427 695 N HA 0.337 5.079 4.740 0.003 0.000 0.269 695 N C -1.841 173.659 175.510 -0.018 0.000 1.235 695 N CA -0.991 52.047 53.050 -0.019 0.000 0.934 695 N CB 1.004 39.477 38.487 -0.023 0.000 1.121 695 N HN 0.208 nan 8.380 nan 0.000 0.480 696 P HA -0.022 nan 4.420 nan 0.000 0.269 696 P C -0.445 176.845 177.300 -0.016 0.000 1.209 696 P CA -0.147 62.946 63.100 -0.013 0.000 0.776 696 P CB 1.041 32.734 31.700 -0.011 0.000 0.876 697 V N 4.512 124.416 119.914 -0.015 0.000 2.546 697 V HA 0.173 4.295 4.120 0.003 0.000 0.284 697 V C 1.409 177.491 176.094 -0.019 0.000 1.050 697 V CA -0.417 61.872 62.300 -0.018 0.000 0.981 697 V CB 0.200 32.013 31.823 -0.016 0.000 0.990 697 V HN 0.517 nan 8.190 nan 0.000 0.474 698 R N 2.415 122.901 120.500 -0.024 0.000 2.734 698 R HA 0.443 4.785 4.340 0.003 0.000 0.266 698 R C 0.330 176.617 176.300 -0.022 0.000 1.044 698 R CA 0.097 56.183 56.100 -0.024 0.000 1.128 698 R CB 0.344 30.625 30.300 -0.032 0.000 1.010 698 R HN 0.873 nan 8.270 nan 0.000 0.461 699 A N 1.550 124.359 122.820 -0.019 0.000 2.246 699 A HA 0.209 4.531 4.320 0.003 0.000 0.291 699 A C 0.102 177.674 177.584 -0.019 0.000 1.103 699 A CA 0.055 52.082 52.037 -0.017 0.000 0.844 699 A CB 0.285 19.276 19.000 -0.015 0.000 1.136 699 A HN 0.978 nan 8.150 nan 0.000 0.500 700 D N -2.710 117.678 120.400 -0.018 0.000 2.955 700 D HA -0.127 4.515 4.640 0.003 0.000 0.226 700 D C -0.515 175.774 176.300 -0.020 0.000 1.178 700 D CA 1.315 55.304 54.000 -0.018 0.000 0.808 700 D CB -2.362 38.428 40.800 -0.017 0.000 1.099 700 D HN 0.509 nan 8.370 nan 0.000 0.421 701 V N -0.481 119.419 119.914 -0.023 0.000 2.540 701 V HA 0.878 4.999 4.120 0.003 0.000 0.302 701 V C 0.481 176.562 176.094 -0.022 0.000 1.035 701 V CA -0.340 61.942 62.300 -0.030 0.000 0.873 701 V CB 1.621 33.417 31.823 -0.046 0.000 0.992 701 V HN 0.644 nan 8.190 nan 0.000 0.428 702 A N 6.271 129.082 122.820 -0.016 0.000 2.454 702 A HA 1.051 5.373 4.320 0.003 0.000 0.302 702 A C -0.742 176.840 177.584 -0.004 0.000 1.079 702 A CA -0.712 51.321 52.037 -0.007 0.000 0.731 702 A CB 2.132 21.133 19.000 0.001 0.000 1.299 702 A HN 1.035 nan 8.150 nan 0.000 0.413 703 M N -0.066 119.534 119.600 0.000 0.000 2.531 703 M HA 0.817 5.299 4.480 0.003 0.000 0.286 703 M C -0.921 175.386 176.300 0.013 0.000 1.232 703 M CA -0.378 54.926 55.300 0.006 0.000 0.877 703 M CB 2.202 34.802 32.600 -0.000 0.000 1.726 703 M HN 0.589 nan 8.290 nan 0.000 0.463 704 T N 0.565 115.130 114.554 0.020 0.000 2.952 704 T HA 0.875 5.227 4.350 0.003 0.000 0.305 704 T C -0.890 173.826 174.700 0.026 0.000 1.064 704 T CA 0.200 62.315 62.100 0.024 0.000 1.008 704 T CB 1.716 70.601 68.868 0.029 0.000 1.078 704 T HN 1.350 nan 8.240 nan 0.000 0.459 705 G N 2.777 111.591 108.800 0.025 0.000 2.405 705 G HA2 0.367 4.329 3.960 0.003 0.000 0.303 705 G HA3 0.367 4.329 3.960 0.003 0.000 0.303 705 G C -1.619 173.292 174.900 0.019 0.000 1.644 705 G CA -0.795 44.320 45.100 0.025 0.000 0.899 705 G HN 0.805 nan 8.290 nan 0.000 0.667 706 E N 0.738 120.948 120.200 0.017 0.000 2.259 706 E HA 0.541 4.892 4.350 0.003 0.000 0.281 706 E C -0.554 176.051 176.600 0.008 0.000 1.027 706 E CA -0.727 55.678 56.400 0.009 0.000 0.838 706 E CB 1.311 31.014 29.700 0.006 0.000 1.066 706 E HN 0.438 nan 8.360 nan 0.000 0.401 707 I N 3.866 124.436 120.570 0.001 0.000 2.428 707 I HA 0.273 4.445 4.170 0.003 0.000 0.296 707 I C -0.326 175.789 176.117 -0.004 0.000 0.985 707 I CA -0.020 61.280 61.300 -0.001 0.000 1.260 707 I CB 1.620 39.617 38.000 -0.005 0.000 1.389 707 I HN 0.657 nan 8.210 nan 0.000 0.484 708 T N 4.545 119.097 114.554 -0.003 0.000 2.942 708 T HA 0.432 4.784 4.350 0.003 0.000 0.289 708 T C 1.183 175.880 174.700 -0.005 0.000 1.044 708 T CA -0.809 61.288 62.100 -0.004 0.000 1.023 708 T CB 1.105 69.971 68.868 -0.003 0.000 1.123 708 T HN 0.513 nan 8.240 nan 0.000 0.512 709 L N 0.313 121.533 121.223 -0.005 0.000 2.141 709 L HA -0.041 4.301 4.340 0.003 0.000 0.209 709 L C 2.899 179.767 176.870 -0.003 0.000 1.094 709 L CA 1.373 56.211 54.840 -0.004 0.000 0.763 709 L CB -0.560 41.497 42.059 -0.003 0.000 0.908 709 L HN 0.759 nan 8.230 nan 0.000 0.437 710 R N 0.603 121.101 120.500 -0.004 0.000 2.339 710 R HA 0.051 4.393 4.340 0.003 0.000 0.199 710 R C 1.307 177.604 176.300 -0.005 0.000 1.018 710 R CA 0.784 56.882 56.100 -0.004 0.000 1.036 710 R CB -0.340 29.957 30.300 -0.006 0.000 0.899 710 R HN 0.272 nan 8.270 nan 0.000 0.473 711 G N 0.712 109.510 108.800 -0.004 0.000 2.157 711 G HA2 -0.371 3.591 3.960 0.003 0.000 0.248 711 G HA3 -0.371 3.591 3.960 0.003 0.000 0.248 711 G C -0.161 174.738 174.900 -0.002 0.000 0.979 711 G CA 0.325 45.423 45.100 -0.004 0.000 0.650 711 G HN 0.556 nan 8.290 nan 0.000 0.529 712 Q N 0.312 120.110 119.800 -0.002 0.000 2.288 712 Q HA 0.557 4.899 4.340 0.003 0.000 0.254 712 Q C 0.195 176.201 176.000 0.010 0.000 0.932 712 Q CA -0.546 55.258 55.803 0.000 0.000 0.902 712 Q CB 1.271 30.006 28.738 -0.004 0.000 1.203 712 Q HN 0.256 nan 8.270 nan 0.000 0.415 713 V N 5.640 125.567 119.914 0.022 0.000 2.406 713 V HA 0.218 4.340 4.120 0.003 0.000 0.272 713 V C -0.170 175.950 176.094 0.042 0.000 1.043 713 V CA -0.611 61.709 62.300 0.033 0.000 0.915 713 V CB 0.731 32.583 31.823 0.048 0.000 0.988 713 V HN 0.691 nan 8.190 nan 0.000 0.466 714 L N 7.078 128.320 121.223 0.032 0.000 2.322 714 L HA 0.535 4.877 4.340 0.003 0.000 0.279 714 L C -2.305 174.586 176.870 0.035 0.000 1.036 714 L CA -2.211 52.648 54.840 0.033 0.000 0.807 714 L CB 1.324 43.394 42.059 0.018 0.000 1.226 714 L HN 0.377 nan 8.230 nan 0.000 0.433 715 P HA 0.106 nan 4.420 nan 0.000 0.264 715 P C -0.548 176.765 177.300 0.021 0.000 1.183 715 P CA 0.051 63.171 63.100 0.032 0.000 0.763 715 P CB 0.420 32.139 31.700 0.032 0.000 0.807 716 I N 0.453 121.036 120.570 0.021 0.000 3.449 716 I HA 0.887 5.059 4.170 0.003 0.000 0.294 716 I C 0.558 176.687 176.117 0.020 0.000 1.163 716 I CA -1.141 60.171 61.300 0.020 0.000 1.010 716 I CB 0.650 38.667 38.000 0.028 0.000 1.307 716 I HN 0.313 nan 8.210 nan 0.000 0.518 717 G N -1.122 107.693 108.800 0.025 0.000 2.667 717 G HA2 0.523 4.485 3.960 0.003 0.000 0.310 717 G HA3 0.523 4.485 3.960 0.003 0.000 0.310 717 G C 0.336 175.266 174.900 0.050 0.000 1.259 717 G CA -0.803 44.314 45.100 0.028 0.000 1.019 717 G HN 1.672 nan 8.290 nan 0.000 0.496 718 G N -1.159 107.671 108.800 0.051 0.000 2.305 718 G HA2 -0.181 3.781 3.960 0.003 0.000 0.287 718 G HA3 -0.181 3.781 3.960 0.003 0.000 0.287 718 G C 1.053 175.982 174.900 0.049 0.000 1.036 718 G CA 0.790 45.928 45.100 0.065 0.000 0.887 718 G HN 1.071 nan 8.290 nan 0.000 0.505 719 L N 0.123 121.364 121.223 0.031 0.000 2.042 719 L HA 0.047 4.389 4.340 0.003 0.000 0.210 719 L C 2.703 179.582 176.870 0.016 0.000 1.076 719 L CA 3.147 58.000 54.840 0.022 0.000 0.749 719 L CB -0.396 41.669 42.059 0.010 0.000 0.893 719 L HN 0.474 nan 8.230 nan 0.000 0.432 720 K N -0.355 120.051 120.400 0.010 0.000 1.987 720 K HA -0.301 4.021 4.320 0.003 0.000 0.216 720 K C 2.179 178.782 176.600 0.005 0.000 1.051 720 K CA 2.166 58.454 56.287 0.001 0.000 0.942 720 K CB -0.387 32.112 32.500 -0.002 0.000 0.722 720 K HN 0.480 nan 8.250 nan 0.000 0.444 721 E N 0.414 120.622 120.200 0.013 0.000 2.130 721 E HA -0.242 4.110 4.350 0.003 0.000 0.196 721 E C 1.813 178.420 176.600 0.012 0.000 0.998 721 E CA 1.612 58.019 56.400 0.012 0.000 0.806 721 E CB 0.134 29.846 29.700 0.021 0.000 0.738 721 E HN 0.280 nan 8.360 nan 0.000 0.459 722 K N -0.068 120.344 120.400 0.021 0.000 2.057 722 K HA -0.088 4.233 4.320 0.003 0.000 0.206 722 K C 2.224 178.838 176.600 0.023 0.000 1.050 722 K CA 1.068 57.368 56.287 0.022 0.000 0.935 722 K CB -0.035 32.484 32.500 0.031 0.000 0.715 722 K HN 0.226 nan 8.250 nan 0.000 0.439 723 L N 0.844 122.081 121.223 0.023 0.000 2.240 723 L HA -0.097 4.245 4.340 0.003 0.000 0.211 723 L C 2.175 179.074 176.870 0.049 0.000 1.106 723 L CA 0.603 55.462 54.840 0.033 0.000 0.793 723 L CB -0.320 41.751 42.059 0.020 0.000 0.927 723 L HN 0.167 nan 8.230 nan 0.000 0.446 724 L N -0.197 121.041 121.223 0.026 0.000 2.046 724 L HA -0.173 4.168 4.340 0.003 0.000 0.208 724 L C 2.932 179.846 176.870 0.072 0.000 1.077 724 L CA 1.169 56.028 54.840 0.031 0.000 0.747 724 L CB -0.790 41.268 42.059 -0.001 0.000 0.896 724 L HN 0.221 nan 8.230 nan 0.000 0.432 725 A N 0.268 123.112 122.820 0.040 0.000 1.883 725 A HA -0.204 4.118 4.320 0.003 0.000 0.217 725 A C 2.548 180.155 177.584 0.038 0.000 1.186 725 A CA 1.910 53.963 52.037 0.028 0.000 0.624 725 A CB -0.774 18.228 19.000 0.003 0.000 0.822 725 A HN 0.403 nan 8.150 nan 0.000 0.444 726 A N -1.447 121.401 122.820 0.046 0.000 1.933 726 A HA -0.213 4.109 4.320 0.003 0.000 0.218 726 A C 2.149 179.764 177.584 0.052 0.000 1.175 726 A CA 1.756 53.817 52.037 0.039 0.000 0.628 726 A CB -0.911 18.114 19.000 0.042 0.000 0.814 726 A HN 0.764 nan 8.150 nan 0.000 0.444 727 H N 0.021 119.089 119.070 -0.004 0.000 2.326 727 H HA -0.012 4.546 4.556 0.003 0.000 0.301 727 H C 2.083 177.407 175.328 -0.006 0.000 1.081 727 H CA 1.720 57.766 56.048 -0.004 0.000 1.334 727 H CB -0.092 29.668 29.762 -0.003 0.000 1.385 727 H HN 0.440 nan 8.280 nan 0.000 0.504 728 R N -0.376 120.183 120.500 0.099 0.000 2.237 728 R HA -0.048 4.294 4.340 0.003 0.000 0.219 728 R C 2.087 178.370 176.300 -0.027 0.000 1.080 728 R CA 0.741 56.863 56.100 0.036 0.000 0.995 728 R CB -0.026 30.310 30.300 0.060 0.000 0.875 728 R HN 0.301 nan 8.270 nan 0.000 0.462 729 G N -0.828 107.954 108.800 -0.030 0.000 3.088 729 G HA2 0.200 4.162 3.960 0.003 0.000 0.217 729 G HA3 0.200 4.162 3.960 0.003 0.000 0.217 729 G C 0.792 175.660 174.900 -0.053 0.000 1.159 729 G CA 0.288 45.367 45.100 -0.034 0.000 0.760 729 G HN 0.379 nan 8.290 nan 0.000 0.550 730 G N 0.220 108.964 108.800 -0.093 0.000 2.143 730 G HA2 -0.257 3.705 3.960 0.003 0.000 0.248 730 G HA3 -0.257 3.705 3.960 0.003 0.000 0.248 730 G C 0.325 175.185 174.900 -0.066 0.000 0.991 730 G CA -0.090 44.952 45.100 -0.096 0.000 0.689 730 G HN 0.281 nan 8.290 nan 0.000 0.522 731 I N 0.682 121.222 120.570 -0.050 0.000 2.556 731 I HA 0.146 4.317 4.170 0.003 0.000 0.284 731 I C 1.437 177.542 176.117 -0.019 0.000 1.114 731 I CA 0.607 61.892 61.300 -0.025 0.000 1.418 731 I CB 1.363 39.359 38.000 -0.006 0.000 1.394 731 I HN 0.362 nan 8.210 nan 0.000 0.552 732 K N 4.330 124.723 120.400 -0.011 0.000 2.099 732 K HA 0.055 4.377 4.320 0.003 0.000 0.203 732 K C 0.195 176.810 176.600 0.024 0.000 1.047 732 K CA 0.868 57.156 56.287 0.002 0.000 0.963 732 K CB 0.382 32.881 32.500 -0.002 0.000 0.759 732 K HN 0.615 nan 8.250 nan 0.000 0.451 733 T N 1.565 116.128 114.554 0.015 0.000 2.792 733 T HA 0.432 4.784 4.350 0.003 0.000 0.280 733 T C -1.192 173.517 174.700 0.015 0.000 0.990 733 T CA -0.725 61.391 62.100 0.026 0.000 0.960 733 T CB 2.040 70.893 68.868 -0.026 0.000 0.939 733 T HN -0.104 nan 8.240 nan 0.000 0.439 734 V N 4.092 124.038 119.914 0.053 0.000 2.628 734 V HA 0.556 4.678 4.120 0.003 0.000 0.306 734 V C -0.892 175.236 176.094 0.056 0.000 1.045 734 V CA -0.951 61.375 62.300 0.042 0.000 0.905 734 V CB 1.856 33.709 31.823 0.050 0.000 0.997 734 V HN 0.598 nan 8.190 nan 0.000 0.436 735 L N 5.699 126.940 121.223 0.029 0.000 2.305 735 L HA 0.669 5.010 4.340 0.003 0.000 0.284 735 L C -0.283 176.613 176.870 0.043 0.000 1.013 735 L CA 0.043 54.907 54.840 0.040 0.000 0.819 735 L CB 1.339 43.401 42.059 0.006 0.000 1.227 735 L HN 0.677 nan 8.230 nan 0.000 0.417 736 I N 0.775 121.378 120.570 0.054 0.000 3.002 736 I HA 0.769 4.941 4.170 0.003 0.000 0.310 736 I C -2.646 173.501 176.117 0.051 0.000 1.087 736 I CA -2.713 58.611 61.300 0.039 0.000 1.017 736 I CB 2.485 40.497 38.000 0.020 0.000 1.226 736 I HN 0.317 nan 8.210 nan 0.000 0.443 737 P HA 0.120 nan 4.420 nan 0.000 0.271 737 P C 0.117 177.473 177.300 0.094 0.000 1.216 737 P CA -0.038 63.110 63.100 0.081 0.000 0.776 737 P CB 0.363 32.102 31.700 0.065 0.000 0.881 738 F N 3.086 123.046 119.950 0.016 0.000 2.115 738 F HA -0.240 4.288 4.527 0.003 0.000 0.300 738 F C 1.479 177.284 175.800 0.009 0.000 1.092 738 F CA 1.773 59.781 58.000 0.013 0.000 1.245 738 F CB -0.155 38.851 39.000 0.010 0.000 0.995 738 F HN 0.401 nan 8.300 nan 0.000 0.481 739 E N -0.529 119.778 120.200 0.178 0.000 2.485 739 E HA -0.076 4.275 4.350 0.003 0.000 0.194 739 E C 0.712 177.312 176.600 0.000 0.000 1.098 739 E CA 0.200 56.657 56.400 0.095 0.000 0.878 739 E CB -0.417 29.360 29.700 0.129 0.000 0.939 739 E HN 0.592 nan 8.360 nan 0.000 0.503 740 N N -0.080 118.596 118.700 -0.040 0.000 2.205 740 N HA 0.048 4.790 4.740 0.003 0.000 0.201 740 N C 0.955 176.416 175.510 -0.082 0.000 1.128 740 N CA -0.117 52.909 53.050 -0.040 0.000 0.867 740 N CB 0.443 38.920 38.487 -0.017 0.000 0.996 740 N HN -0.035 nan 8.380 nan 0.000 0.503 741 K N 0.542 120.848 120.400 -0.157 0.000 2.103 741 K HA -0.038 4.284 4.320 0.003 0.000 0.207 741 K C 1.512 178.043 176.600 -0.115 0.000 1.048 741 K CA 0.890 57.067 56.287 -0.184 0.000 0.930 741 K CB 0.168 32.471 32.500 -0.328 0.000 0.716 741 K HN 0.095 nan 8.250 nan 0.000 0.444 742 R N 1.076 121.523 120.500 -0.088 0.000 2.152 742 R HA -0.088 4.254 4.340 0.003 0.000 0.232 742 R C 1.205 177.481 176.300 -0.041 0.000 1.117 742 R CA 1.134 57.202 56.100 -0.054 0.000 0.981 742 R CB -0.477 29.802 30.300 -0.034 0.000 0.870 742 R HN 0.304 nan 8.270 nan 0.000 0.451 743 D N 0.541 120.918 120.400 -0.039 0.000 2.347 743 D HA -0.015 4.626 4.640 0.003 0.000 0.215 743 D C 1.897 178.178 176.300 -0.030 0.000 0.976 743 D CA 0.308 54.291 54.000 -0.027 0.000 0.884 743 D CB 0.066 40.855 40.800 -0.018 0.000 0.915 743 D HN 0.176 nan 8.370 nan 0.000 0.526 744 L N 0.683 121.881 121.223 -0.042 0.000 2.131 744 L HA -0.144 4.198 4.340 0.003 0.000 0.210 744 L C 2.157 179.005 176.870 -0.036 0.000 1.092 744 L CA 1.012 55.827 54.840 -0.041 0.000 0.759 744 L CB -0.309 41.717 42.059 -0.055 0.000 0.903 744 L HN 0.000 nan 8.230 nan 0.000 0.435 745 E N -0.022 120.157 120.200 -0.035 0.000 2.118 745 E HA -0.213 4.139 4.350 0.003 0.000 0.195 745 E C 1.685 178.270 176.600 -0.026 0.000 0.992 745 E CA 0.993 57.375 56.400 -0.030 0.000 0.804 745 E CB 0.028 29.712 29.700 -0.027 0.000 0.741 745 E HN 0.424 nan 8.360 nan 0.000 0.458 746 E N 0.182 120.368 120.200 -0.024 0.000 2.502 746 E HA 0.026 4.378 4.350 0.003 0.000 0.194 746 E C 0.385 176.970 176.600 -0.025 0.000 1.062 746 E CA 0.303 56.691 56.400 -0.021 0.000 0.867 746 E CB 0.121 29.811 29.700 -0.016 0.000 0.888 746 E HN 0.347 nan 8.360 nan 0.000 0.510 747 I N 2.590 123.142 120.570 -0.030 0.000 2.365 747 I HA 0.143 4.314 4.170 0.003 0.000 0.291 747 I C -2.181 173.908 176.117 -0.046 0.000 1.004 747 I CA -2.320 58.958 61.300 -0.038 0.000 1.311 747 I CB 0.754 38.733 38.000 -0.036 0.000 1.401 747 I HN -0.334 nan 8.210 nan 0.000 0.491 748 P HA -0.063 nan 4.420 nan 0.000 0.261 748 P C -0.047 177.214 177.300 -0.065 0.000 1.173 748 P CA 0.214 63.274 63.100 -0.066 0.000 0.760 748 P CB 0.445 32.090 31.700 -0.092 0.000 0.783 749 D N 2.303 122.675 120.400 -0.047 0.000 2.158 749 D HA -0.197 4.445 4.640 0.003 0.000 0.197 749 D C 1.503 177.782 176.300 -0.036 0.000 0.995 749 D CA 1.865 55.843 54.000 -0.036 0.000 0.846 749 D CB -0.668 40.117 40.800 -0.026 0.000 0.941 749 D HN 0.623 nan 8.370 nan 0.000 0.456 750 N N 0.212 118.883 118.700 -0.048 0.000 2.120 750 N HA -0.137 4.604 4.740 0.003 0.000 0.188 750 N C 1.696 177.176 175.510 -0.051 0.000 1.024 750 N CA 1.272 54.301 53.050 -0.035 0.000 0.852 750 N CB -0.387 38.077 38.487 -0.037 0.000 1.003 750 N HN 0.012 nan 8.380 nan 0.000 0.424 751 V N 1.010 120.830 119.914 -0.157 0.000 2.307 751 V HA -0.174 3.947 4.120 0.003 0.000 0.245 751 V C 2.462 178.542 176.094 -0.022 0.000 1.045 751 V CA 1.109 63.279 62.300 -0.216 0.000 1.024 751 V CB -0.580 31.069 31.823 -0.290 0.000 0.651 751 V HN 0.365 nan 8.190 nan 0.000 0.449 752 I N 0.752 121.303 120.570 -0.032 0.000 2.208 752 I HA -0.245 3.927 4.170 0.003 0.000 0.245 752 I C 2.669 178.792 176.117 0.009 0.000 1.097 752 I CA 2.076 63.370 61.300 -0.009 0.000 1.363 752 I CB -1.335 36.651 38.000 -0.023 0.000 1.051 752 I HN 0.343 nan 8.210 nan 0.000 0.413 753 A N 0.214 123.041 122.820 0.011 0.000 1.969 753 A HA -0.184 4.138 4.320 0.003 0.000 0.218 753 A C 1.940 179.549 177.584 0.041 0.000 1.169 753 A CA 1.689 53.738 52.037 0.019 0.000 0.635 753 A CB -0.405 18.603 19.000 0.015 0.000 0.810 753 A HN 0.350 nan 8.150 nan 0.000 0.445 754 D N -0.753 119.694 120.400 0.077 0.000 2.137 754 D HA 0.064 4.706 4.640 0.003 0.000 0.202 754 D C 0.284 176.632 176.300 0.080 0.000 0.970 754 D CA 0.388 54.446 54.000 0.096 0.000 0.837 754 D CB -0.258 40.652 40.800 0.183 0.000 0.981 754 D HN 0.222 nan 8.370 nan 0.000 0.475 755 L N 1.354 122.637 121.223 0.099 0.000 2.380 755 L HA 0.125 4.467 4.340 0.003 0.000 0.273 755 L C 0.033 176.941 176.870 0.062 0.000 1.138 755 L CA -0.135 54.754 54.840 0.081 0.000 0.832 755 L CB 0.868 42.981 42.059 0.090 0.000 1.124 755 L HN -0.154 nan 8.230 nan 0.000 0.454 756 D N 3.993 124.440 120.400 0.077 0.000 2.499 756 D HA 0.267 4.909 4.640 0.003 0.000 0.225 756 D C -0.389 176.017 176.300 0.178 0.000 1.124 756 D CA -0.199 53.863 54.000 0.103 0.000 0.938 756 D CB -0.042 40.841 40.800 0.139 0.000 1.014 756 D HN 0.310 nan 8.370 nan 0.000 0.517 757 I N 3.196 123.823 120.570 0.095 0.000 2.371 757 I HA 0.216 4.388 4.170 0.003 0.000 0.290 757 I C -0.212 175.944 176.117 0.065 0.000 1.028 757 I CA -0.627 60.740 61.300 0.111 0.000 1.345 757 I CB 0.812 38.830 38.000 0.030 0.000 1.407 757 I HN 0.329 nan 8.210 nan 0.000 0.501 758 H N 6.119 125.189 119.070 0.001 0.000 2.685 758 H HA 0.372 4.929 4.556 0.003 0.000 0.307 758 H C -2.505 172.831 175.328 0.014 0.000 1.017 758 H CA -2.303 53.751 56.048 0.009 0.000 1.237 758 H CB 0.972 30.746 29.762 0.019 0.000 1.409 758 H HN 0.295 nan 8.280 nan 0.000 0.488 759 P HA 0.069 nan 4.420 nan 0.000 0.282 759 P C -0.616 176.797 177.300 0.188 0.000 1.274 759 P CA -0.476 62.660 63.100 0.060 0.000 0.770 759 P CB 0.904 32.524 31.700 -0.133 0.000 0.867 760 V N 1.572 121.595 119.914 0.181 0.000 2.667 760 V HA 0.470 4.592 4.120 0.003 0.000 0.308 760 V C 0.745 176.950 176.094 0.186 0.000 1.048 760 V CA -0.437 61.969 62.300 0.176 0.000 0.928 760 V CB 2.556 34.444 31.823 0.107 0.000 1.004 760 V HN 0.338 nan 8.190 nan 0.000 0.444 761 K N 1.300 121.774 120.400 0.123 0.000 2.244 761 K HA 0.360 4.682 4.320 0.003 0.000 0.200 761 K C 0.476 177.091 176.600 0.024 0.000 1.052 761 K CA 0.132 56.450 56.287 0.052 0.000 0.980 761 K CB 0.289 32.743 32.500 -0.076 0.000 0.838 761 K HN 0.579 nan 8.250 nan 0.000 0.481 762 R N 0.335 120.846 120.500 0.019 0.000 2.892 762 R HA 0.212 4.553 4.340 0.003 0.000 0.265 762 R C 0.973 177.280 176.300 0.013 0.000 1.025 762 R CA -0.496 55.609 56.100 0.008 0.000 0.982 762 R CB 1.035 31.332 30.300 -0.005 0.000 1.185 762 R HN -0.048 nan 8.270 nan 0.000 0.484 763 I N 2.291 122.864 120.570 0.005 0.000 2.394 763 I HA -0.228 3.944 4.170 0.003 0.000 0.251 763 I C 2.012 178.128 176.117 -0.001 0.000 1.136 763 I CA 1.634 62.935 61.300 0.002 0.000 1.425 763 I CB -0.075 37.923 38.000 -0.003 0.000 1.079 763 I HN 0.568 nan 8.210 nan 0.000 0.425 764 E N 0.558 120.757 120.200 -0.002 0.000 2.118 764 E HA -0.292 4.060 4.350 0.003 0.000 0.195 764 E C 1.801 178.402 176.600 0.001 0.000 0.992 764 E CA 1.836 58.234 56.400 -0.003 0.000 0.804 764 E CB -0.849 28.849 29.700 -0.003 0.000 0.741 764 E HN 0.659 nan 8.360 nan 0.000 0.458 765 E N 0.972 121.178 120.200 0.010 0.000 2.072 765 E HA -0.103 4.248 4.350 0.003 0.000 0.191 765 E C 2.398 179.003 176.600 0.008 0.000 0.985 765 E CA 1.247 57.659 56.400 0.019 0.000 0.801 765 E CB -0.086 29.639 29.700 0.041 0.000 0.750 765 E HN 0.074 nan 8.360 nan 0.000 0.452 766 V N 1.755 121.673 119.914 0.006 0.000 2.287 766 V HA -0.276 3.846 4.120 0.003 0.000 0.248 766 V C 2.339 178.422 176.094 -0.020 0.000 1.053 766 V CA 1.635 63.931 62.300 -0.006 0.000 1.027 766 V CB -0.529 31.294 31.823 -0.001 0.000 0.646 766 V HN 0.254 nan 8.190 nan 0.000 0.447 767 L N -0.502 120.711 121.223 -0.016 0.000 2.056 767 L HA -0.149 4.193 4.340 0.003 0.000 0.207 767 L C 2.641 179.497 176.870 -0.023 0.000 1.078 767 L CA 1.883 56.709 54.840 -0.022 0.000 0.749 767 L CB -1.221 40.825 42.059 -0.022 0.000 0.901 767 L HN 0.329 nan 8.230 nan 0.000 0.433 768 T N 0.597 115.141 114.554 -0.018 0.000 2.684 768 T HA -0.167 4.185 4.350 0.003 0.000 0.267 768 T C 1.955 176.638 174.700 -0.028 0.000 1.036 768 T CA 1.412 63.502 62.100 -0.016 0.000 1.148 768 T CB -0.265 68.600 68.868 -0.005 0.000 0.863 768 T HN 0.199 nan 8.240 nan 0.000 0.436 769 L N 0.181 121.380 121.223 -0.041 0.000 2.240 769 L HA 0.106 4.448 4.340 0.003 0.000 0.211 769 L C 2.771 179.588 176.870 -0.088 0.000 1.106 769 L CA 0.801 55.591 54.840 -0.084 0.000 0.793 769 L CB -0.394 41.581 42.059 -0.139 0.000 0.927 769 L HN 0.240 nan 8.230 nan 0.000 0.446 770 A N -0.516 122.267 122.820 -0.062 0.000 1.956 770 A HA 0.221 4.543 4.320 0.003 0.000 0.212 770 A C 1.108 178.669 177.584 -0.039 0.000 1.188 770 A CA -0.018 51.987 52.037 -0.053 0.000 0.675 770 A CB -0.041 18.934 19.000 -0.042 0.000 0.845 770 A HN 0.165 nan 8.150 nan 0.000 0.455 771 L N 0.905 122.108 121.223 -0.033 0.000 2.349 771 L HA 0.134 4.476 4.340 0.003 0.000 0.275 771 L C 1.495 178.350 176.870 -0.025 0.000 1.115 771 L CA -0.269 54.554 54.840 -0.027 0.000 0.820 771 L CB 1.091 43.135 42.059 -0.025 0.000 1.135 771 L HN 0.626 nan 8.230 nan 0.000 0.445 772 Q N 1.146 120.933 119.800 -0.021 0.000 2.482 772 Q HA 0.065 4.407 4.340 0.003 0.000 0.209 772 Q C 0.129 176.120 176.000 -0.015 0.000 0.961 772 Q CA 0.521 56.313 55.803 -0.018 0.000 0.945 772 Q CB 0.278 29.007 28.738 -0.016 0.000 1.012 772 Q HN 0.627 nan 8.270 nan 0.000 0.515 773 N N 0.459 119.150 118.700 -0.015 0.000 2.906 773 N HA 0.027 4.769 4.740 0.003 0.000 0.327 773 N C 0.239 175.741 175.510 -0.013 0.000 1.344 773 N CA -0.323 52.719 53.050 -0.013 0.000 0.823 773 N CB 0.844 39.323 38.487 -0.013 0.000 1.351 773 N HN 0.161 nan 8.380 nan 0.000 0.604 774 E N 0.613 120.806 120.200 -0.011 0.000 2.160 774 E HA -0.190 4.162 4.350 0.003 0.000 0.237 774 E C -1.239 175.354 176.600 -0.012 0.000 1.069 774 E CA 1.655 58.049 56.400 -0.010 0.000 0.950 774 E CB -1.320 28.374 29.700 -0.010 0.000 0.832 774 E HN 0.389 nan 8.360 nan 0.000 0.496 775 P HA 0.000 nan 4.420 nan 0.000 0.216 775 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 775 P CB 0.000 31.686 31.700 -0.024 0.000 0.726