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 1rre_1_E DATA FIRST_RESID 594 DATA SEQUENCE RVGQVTGLAW TEVGGDLLTI ETAcVPGKGK LTYTGSLGEV XQESIQAALT DATA SEQUENCE VVRARAEKLG INPDFYEKRD IHVHVPEGAT PKDGPAAGIA XCTALVScLT DATA SEQUENCE GNPVRADVAX TGEITLRGQV LPIGGLKEKL LAAHRGGIKT VLIPFENKRD DATA SEQUENCE LEEIPDNVIA DLDIHPVKRI EEVLTLALQN EPSGXQVVTA K 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 0.000 176.305 176.300 0.009 0.000 0.893 594 R CA 0.000 56.103 56.100 0.005 0.000 0.921 594 R CB 0.000 30.302 30.300 0.003 0.000 0.687 595 V N 2.809 122.731 119.914 0.013 0.000 2.479 595 V HA 0.326 4.445 4.120 -0.001 0.000 0.281 595 V C 1.547 177.655 176.094 0.023 0.000 1.031 595 V CA 1.553 63.865 62.300 0.020 0.000 1.038 595 V CB 0.921 32.759 31.823 0.025 0.000 0.981 595 V HN 1.002 nan 8.190 nan 0.000 0.478 596 G N 4.146 112.961 108.800 0.026 0.000 2.176 596 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.253 596 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.253 596 G C 0.126 175.038 174.900 0.019 0.000 0.979 596 G CA 0.374 45.492 45.100 0.030 0.000 0.641 596 G HN 0.833 nan 8.290 nan 0.000 0.530 597 Q N 0.402 120.209 119.800 0.012 0.000 2.307 597 Q HA 0.674 5.014 4.340 -0.001 0.000 0.262 597 Q C -0.576 175.426 176.000 0.002 0.000 0.961 597 Q CA -0.653 55.152 55.803 0.003 0.000 0.882 597 Q CB 1.960 30.697 28.738 -0.001 0.000 1.264 597 Q HN 0.483 nan 8.270 nan 0.000 0.446 598 V N 3.119 123.033 119.914 -0.001 0.000 2.841 598 V HA 0.512 4.632 4.120 -0.001 0.000 0.310 598 V C -0.598 175.493 176.094 -0.005 0.000 1.090 598 V CA -0.874 61.426 62.300 -0.001 0.000 0.930 598 V CB 2.563 34.388 31.823 0.004 0.000 1.014 598 V HN 0.860 nan 8.190 nan 0.000 0.425 599 T N 3.417 117.969 114.554 -0.004 0.000 2.738 599 T HA 0.565 4.915 4.350 -0.001 0.000 0.298 599 T C 0.406 175.107 174.700 0.001 0.000 0.962 599 T CA -0.069 62.028 62.100 -0.005 0.000 0.972 599 T CB 0.953 69.819 68.868 -0.003 0.000 0.928 599 T HN 0.970 nan 8.240 nan 0.000 0.474 600 G N 2.326 111.126 108.800 0.001 0.000 2.461 600 G HA2 0.701 4.661 3.960 -0.001 0.000 0.329 600 G HA3 0.701 4.661 3.960 -0.001 0.000 0.329 600 G C -1.033 173.874 174.900 0.011 0.000 1.170 600 G CA -0.858 44.248 45.100 0.009 0.000 0.935 600 G HN 0.672 nan 8.290 nan 0.000 0.492 601 L N 0.791 122.027 121.223 0.022 0.000 2.343 601 L HA 0.758 5.097 4.340 -0.001 0.000 0.278 601 L C 0.246 177.143 176.870 0.045 0.000 0.996 601 L CA -0.498 54.358 54.840 0.027 0.000 0.831 601 L CB 1.505 43.582 42.059 0.030 0.000 1.232 601 L HN 0.776 nan 8.230 nan 0.000 0.413 602 A N 2.064 124.917 122.820 0.055 0.000 2.493 602 A HA 0.562 4.882 4.320 -0.001 0.000 0.300 602 A C -2.462 175.207 177.584 0.141 0.000 1.152 602 A CA -0.622 51.477 52.037 0.103 0.000 0.643 602 A CB 0.684 19.738 19.000 0.091 0.000 1.316 602 A HN 0.639 nan 8.150 nan 0.000 0.469 603 W N 1.632 122.930 121.300 -0.003 0.000 2.287 603 W HA 0.531 5.190 4.660 -0.001 0.000 0.313 603 W C 0.465 176.983 176.519 -0.002 0.000 1.267 603 W CA 1.218 58.562 57.345 -0.002 0.000 1.201 603 W CB 1.154 30.613 29.460 -0.001 0.000 1.196 603 W HN 0.993 nan 8.180 nan 0.000 0.536 604 T N 1.275 115.387 114.554 -0.737 0.000 2.907 604 T HA 0.291 4.640 4.350 -0.001 0.000 0.290 604 T C 0.570 174.442 174.700 -1.378 0.000 1.066 604 T CA -0.578 61.012 62.100 -0.850 0.000 1.012 604 T CB 1.815 70.452 68.868 -0.384 0.000 1.184 604 T HN 0.477 nan 8.240 nan 0.000 0.522 605 E N 0.468 120.137 120.200 -0.884 0.000 2.033 605 E HA -0.113 4.236 4.350 -0.001 0.000 0.199 605 E C 1.131 177.492 176.600 -0.399 0.000 1.011 605 E CA 1.843 57.884 56.400 -0.599 0.000 0.815 605 E CB -0.836 28.719 29.700 -0.242 0.000 0.755 605 E HN 0.675 nan 8.360 nan 0.000 0.451 606 V N 0.421 120.162 119.914 -0.290 0.000 2.359 606 V HA 0.169 4.289 4.120 -0.001 0.000 0.228 606 V C 0.944 176.871 176.094 -0.279 0.000 1.331 606 V CA 0.121 62.291 62.300 -0.216 0.000 1.419 606 V CB -1.904 29.828 31.823 -0.152 0.000 1.427 606 V HN 0.439 nan 8.190 nan 0.000 0.488 607 G N 3.575 112.202 108.800 -0.289 0.000 2.649 607 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.281 607 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.281 607 G C 0.605 175.298 174.900 -0.345 0.000 1.325 607 G CA -0.196 44.765 45.100 -0.232 0.000 0.916 607 G HN 1.811 nan 8.290 nan 0.000 0.562 608 G N -0.199 108.553 108.800 -0.080 0.000 3.452 608 G HA2 0.393 4.353 3.960 -0.001 0.000 0.258 608 G HA3 0.393 4.353 3.960 -0.001 0.000 0.258 608 G C 0.481 175.367 174.900 -0.024 0.000 1.305 608 G CA 0.820 45.925 45.100 0.008 0.000 1.514 608 G HN 0.726 nan 8.290 nan 0.000 0.593 609 D N 0.085 120.430 120.400 -0.092 0.000 2.151 609 D HA 0.041 4.681 4.640 -0.001 0.000 0.235 609 D C 0.899 177.176 176.300 -0.037 0.000 1.365 609 D CA 0.301 54.261 54.000 -0.067 0.000 0.925 609 D CB 0.568 41.306 40.800 -0.103 0.000 1.316 609 D HN 0.224 nan 8.370 nan 0.000 0.531 610 L N -1.395 119.808 121.223 -0.033 0.000 2.344 610 L HA 0.570 4.910 4.340 -0.001 0.000 0.272 610 L C -0.928 175.923 176.870 -0.033 0.000 1.035 610 L CA -0.462 54.365 54.840 -0.021 0.000 0.807 610 L CB 0.904 42.956 42.059 -0.012 0.000 1.237 610 L HN 0.194 nan 8.230 nan 0.000 0.442 611 L N 1.891 123.100 121.223 -0.024 0.000 2.362 611 L HA 0.530 4.869 4.340 -0.001 0.000 0.275 611 L C -0.228 176.622 176.870 -0.033 0.000 0.998 611 L CA -0.685 54.135 54.840 -0.033 0.000 0.820 611 L CB 2.246 44.291 42.059 -0.022 0.000 1.270 611 L HN 0.859 nan 8.230 nan 0.000 0.415 612 T N 0.756 115.282 114.554 -0.047 0.000 2.875 612 T HA 0.529 4.878 4.350 -0.001 0.000 0.307 612 T C -0.072 174.592 174.700 -0.060 0.000 1.013 612 T CA -0.396 61.677 62.100 -0.046 0.000 0.970 612 T CB -0.265 68.573 68.868 -0.049 0.000 0.986 612 T HN 0.257 nan 8.240 nan 0.000 0.536 613 I N 2.955 123.501 120.570 -0.040 0.000 2.428 613 I HA 0.315 4.485 4.170 -0.001 0.000 0.289 613 I C 0.652 176.752 176.117 -0.028 0.000 1.019 613 I CA -0.323 60.955 61.300 -0.036 0.000 1.351 613 I CB 0.858 38.851 38.000 -0.011 0.000 1.412 613 I HN 0.595 nan 8.210 nan 0.000 0.513 614 E N 4.045 124.226 120.200 -0.032 0.000 2.288 614 E HA 0.606 4.956 4.350 -0.001 0.000 0.268 614 E C -1.041 175.561 176.600 0.002 0.000 0.885 614 E CA -0.803 55.587 56.400 -0.017 0.000 0.767 614 E CB 2.522 32.207 29.700 -0.026 0.000 1.220 614 E HN 0.647 nan 8.360 nan 0.000 0.427 615 T N -1.730 112.831 114.554 0.012 0.000 2.916 615 T HA 0.763 5.113 4.350 -0.001 0.000 0.305 615 T C -0.992 173.726 174.700 0.031 0.000 1.119 615 T CA -0.959 61.161 62.100 0.033 0.000 1.008 615 T CB 1.731 70.634 68.868 0.059 0.000 1.129 615 T HN 0.476 nan 8.240 nan 0.000 0.480 616 A N 0.971 123.817 122.820 0.044 0.000 2.371 616 A HA 0.720 5.040 4.320 -0.001 0.000 0.311 616 A C -0.540 177.082 177.584 0.063 0.000 1.068 616 A CA -0.857 51.209 52.037 0.049 0.000 0.744 616 A CB 1.074 20.096 19.000 0.036 0.000 1.239 616 A HN 1.078 nan 8.150 nan 0.000 0.435 617 c N 2.932 121.565 118.600 0.056 0.000 2.386 617 c HA 0.656 5.226 4.570 -0.001 0.000 0.318 617 c C 0.250 174.356 174.090 0.027 0.000 1.128 617 c CA -0.662 55.688 56.329 0.035 0.000 1.438 617 c CB -0.340 42.212 42.510 0.071 0.000 1.987 617 c HN 0.863 nan 8.230 nan 0.000 0.426 618 V N 1.071 120.979 119.914 -0.010 0.000 2.919 618 V HA 0.745 4.865 4.120 -0.001 0.000 0.316 618 V C -2.935 173.132 176.094 -0.045 0.000 1.077 618 V CA -2.964 59.333 62.300 -0.005 0.000 0.977 618 V CB 1.216 33.041 31.823 0.003 0.000 1.039 618 V HN 0.485 nan 8.190 nan 0.000 0.441 619 P HA 0.406 nan 4.420 nan 0.000 0.261 619 P C 0.323 177.582 177.300 -0.068 0.000 1.173 619 P CA 1.426 64.499 63.100 -0.044 0.000 0.760 619 P CB 0.286 31.978 31.700 -0.014 0.000 0.783 620 G N 2.390 111.130 108.800 -0.099 0.000 2.450 620 G HA2 0.292 4.252 3.960 -0.001 0.000 0.273 620 G HA3 0.292 4.252 3.960 -0.001 0.000 0.273 620 G C -0.885 173.939 174.900 -0.125 0.000 1.221 620 G CA -0.562 44.473 45.100 -0.108 0.000 0.900 620 G HN 0.293 nan 8.290 nan 0.000 0.483 621 K N -0.320 119.997 120.400 -0.138 0.000 2.589 621 K HA 0.406 4.725 4.320 -0.001 0.000 0.198 621 K C 0.807 177.318 176.600 -0.150 0.000 1.114 621 K CA 0.303 56.517 56.287 -0.121 0.000 1.070 621 K CB 1.664 34.115 32.500 -0.082 0.000 0.860 621 K HN 1.658 nan 8.250 nan 0.000 0.536 622 G N 2.242 110.900 108.800 -0.238 0.000 2.132 622 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.234 622 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.234 622 G C -0.300 174.486 174.900 -0.191 0.000 0.989 622 G CA -0.059 44.858 45.100 -0.306 0.000 0.676 622 G HN 0.191 nan 8.290 nan 0.000 0.522 623 K N -0.083 120.226 120.400 -0.153 0.000 2.174 623 K HA 0.628 4.947 4.320 -0.001 0.000 0.275 623 K C 0.048 176.595 176.600 -0.088 0.000 1.015 623 K CA -0.525 55.701 56.287 -0.102 0.000 0.933 623 K CB 1.538 33.977 32.500 -0.102 0.000 1.025 623 K HN 0.176 nan 8.250 nan 0.000 0.463 624 L N 2.638 123.833 121.223 -0.047 0.000 2.313 624 L HA 0.408 4.748 4.340 -0.001 0.000 0.283 624 L C -1.084 175.730 176.870 -0.093 0.000 1.013 624 L CA -0.188 54.655 54.840 0.006 0.000 0.816 624 L CB 1.774 43.903 42.059 0.118 0.000 1.236 624 L HN 0.642 nan 8.230 nan 0.000 0.419 625 T N 3.819 118.305 114.554 -0.114 0.000 2.876 625 T HA 0.648 4.998 4.350 -0.001 0.000 0.289 625 T C -1.475 173.154 174.700 -0.119 0.000 1.014 625 T CA -0.242 61.669 62.100 -0.316 0.000 0.986 625 T CB 1.399 70.000 68.868 -0.445 0.000 1.021 625 T HN 0.458 nan 8.240 nan 0.000 0.458 626 Y N -0.532 119.780 120.300 0.020 0.000 2.433 626 Y HA 0.765 5.315 4.550 -0.000 0.000 0.337 626 Y C -0.093 175.902 175.900 0.157 0.000 1.026 626 Y CA -1.245 56.941 58.100 0.144 0.000 1.037 626 Y CB 1.053 39.581 38.460 0.113 0.000 1.245 626 Y HN 0.714 nan 8.280 nan 0.000 0.443 627 T N -1.431 113.391 114.554 0.447 0.000 2.841 627 T HA 0.788 5.138 4.350 -0.001 0.000 0.296 627 T C 0.207 175.153 174.700 0.411 0.000 1.166 627 T CA -0.708 61.627 62.100 0.393 0.000 1.007 627 T CB 1.459 70.555 68.868 0.379 0.000 1.253 627 T HN 1.890 nan 8.240 nan 0.000 0.511 628 G N -0.018 108.965 108.800 0.304 0.000 2.244 628 G HA2 0.215 4.174 3.960 -0.001 0.000 0.163 628 G HA3 0.215 4.174 3.960 -0.001 0.000 0.163 628 G C 0.173 175.135 174.900 0.103 0.000 1.064 628 G CA 0.002 45.195 45.100 0.155 0.000 0.757 628 G HN 1.705 nan 8.290 nan 0.000 0.484 629 S N -1.068 114.706 115.700 0.123 0.000 3.628 629 S HA -0.186 4.283 4.470 -0.001 0.000 0.373 629 S C 0.625 175.284 174.600 0.099 0.000 0.968 629 S CA 1.167 59.424 58.200 0.095 0.000 1.215 629 S CB -1.379 61.862 63.200 0.068 0.000 0.912 629 S HN 0.985 nan 8.310 nan 0.000 0.495 630 L N 1.094 122.389 121.223 0.120 0.000 2.292 630 L HA 0.624 4.964 4.340 -0.001 0.000 0.284 630 L C 1.260 178.198 176.870 0.112 0.000 1.065 630 L CA -0.468 54.442 54.840 0.116 0.000 0.806 630 L CB 0.752 42.888 42.059 0.129 0.000 1.175 630 L HN 0.404 nan 8.230 nan 0.000 0.431 631 G N 1.290 110.152 108.800 0.104 0.000 2.580 631 G HA2 0.168 4.128 3.960 -0.001 0.000 0.278 631 G HA3 0.168 4.128 3.960 -0.001 0.000 0.278 631 G C 0.545 175.481 174.900 0.059 0.000 1.212 631 G CA -0.381 44.771 45.100 0.087 0.000 0.939 631 G HN 0.814 nan 8.290 nan 0.000 0.513 632 E N -0.984 119.244 120.200 0.046 0.000 2.058 632 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 632 E C 1.441 178.043 176.600 0.005 0.000 0.997 632 E CA 0.671 57.090 56.400 0.033 0.000 0.801 632 E CB -0.196 29.520 29.700 0.027 0.000 0.746 632 E HN 0.179 nan 8.360 nan 0.000 0.450 636 E N 1.410 121.524 120.200 -0.143 0.000 2.153 636 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 636 E C 1.854 178.398 176.600 -0.094 0.000 0.988 636 E CA 1.602 57.947 56.400 -0.092 0.000 0.811 636 E CB -0.010 29.666 29.700 -0.039 0.000 0.746 636 E HN 0.330 nan 8.360 nan 0.000 0.466 637 S N 1.001 116.646 115.700 -0.093 0.000 2.382 637 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 637 S C 2.041 176.591 174.600 -0.084 0.000 1.027 637 S CA 0.739 58.899 58.200 -0.068 0.000 0.991 637 S CB -0.432 62.741 63.200 -0.046 0.000 0.823 637 S HN 0.199 nan 8.310 nan 0.000 0.469 638 I N 1.591 122.068 120.570 -0.155 0.000 2.252 638 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 638 I C 3.011 179.071 176.117 -0.095 0.000 1.102 638 I CA 1.402 62.613 61.300 -0.149 0.000 1.385 638 I CB -0.499 37.321 38.000 -0.300 0.000 1.064 638 I HN 0.391 nan 8.210 nan 0.000 0.414 639 Q N 0.782 120.509 119.800 -0.121 0.000 2.084 639 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 639 Q C 2.512 178.509 176.000 -0.005 0.000 0.978 639 Q CA 1.771 57.561 55.803 -0.021 0.000 0.844 639 Q CB -0.306 28.430 28.738 -0.003 0.000 0.898 639 Q HN 0.581 nan 8.270 nan 0.000 0.426 640 A N 1.258 124.065 122.820 -0.022 0.000 1.902 640 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 640 A C 2.343 179.923 177.584 -0.006 0.000 1.181 640 A CA 1.590 53.620 52.037 -0.012 0.000 0.623 640 A CB -0.870 18.121 19.000 -0.016 0.000 0.818 640 A HN 0.399 nan 8.150 nan 0.000 0.443 641 A N -0.432 122.383 122.820 -0.008 0.000 1.883 641 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 641 A C 2.151 179.744 177.584 0.015 0.000 1.186 641 A CA 1.877 53.915 52.037 0.003 0.000 0.624 641 A CB -0.690 18.312 19.000 0.003 0.000 0.822 641 A HN 0.735 nan 8.150 nan 0.000 0.444 642 L N -0.425 120.815 121.223 0.029 0.000 2.083 642 L HA -0.105 4.235 4.340 -0.001 0.000 0.209 642 L C 2.436 179.312 176.870 0.011 0.000 1.083 642 L CA 2.737 57.606 54.840 0.048 0.000 0.752 642 L CB -0.977 41.141 42.059 0.097 0.000 0.899 642 L HN 0.358 nan 8.230 nan 0.000 0.433 643 T N -1.274 113.282 114.554 0.003 0.000 2.821 643 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 643 T C 1.975 176.658 174.700 -0.027 0.000 1.046 643 T CA 1.454 63.543 62.100 -0.019 0.000 1.139 643 T CB -0.245 68.619 68.868 -0.008 0.000 0.871 643 T HN 0.193 nan 8.240 nan 0.000 0.454 644 V N 1.236 121.142 119.914 -0.014 0.000 2.332 644 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 644 V C 2.616 178.699 176.094 -0.018 0.000 1.055 644 V CA 1.403 63.695 62.300 -0.013 0.000 1.038 644 V CB -0.663 31.157 31.823 -0.005 0.000 0.651 644 V HN 0.322 nan 8.190 nan 0.000 0.450 645 V N -0.076 119.830 119.914 -0.014 0.000 2.295 645 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 645 V C 2.544 178.607 176.094 -0.052 0.000 1.049 645 V CA 2.196 64.488 62.300 -0.014 0.000 1.024 645 V CB -0.787 31.045 31.823 0.015 0.000 0.648 645 V HN 0.477 nan 8.190 nan 0.000 0.447 646 R N 0.319 120.757 120.500 -0.103 0.000 2.115 646 R HA -0.045 4.294 4.340 -0.001 0.000 0.230 646 R C 2.296 178.528 176.300 -0.114 0.000 1.111 646 R CA 1.315 57.304 56.100 -0.186 0.000 0.976 646 R CB -0.547 29.580 30.300 -0.288 0.000 0.870 646 R HN 0.521 nan 8.270 nan 0.000 0.445 647 A N 0.888 123.665 122.820 -0.072 0.000 2.172 647 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 647 A C 1.564 179.127 177.584 -0.036 0.000 1.154 647 A CA 0.894 52.902 52.037 -0.049 0.000 0.701 647 A CB -0.038 18.942 19.000 -0.034 0.000 0.789 647 A HN 0.185 nan 8.150 nan 0.000 0.465 648 R N -1.228 119.251 120.500 -0.034 0.000 2.577 648 R HA 0.346 4.685 4.340 -0.001 0.000 0.344 648 R C 1.735 178.026 176.300 -0.016 0.000 1.037 648 R CA 0.454 56.542 56.100 -0.020 0.000 1.102 648 R CB 0.157 30.450 30.300 -0.012 0.000 1.313 648 R HN 0.398 nan 8.270 nan 0.000 0.561 649 A N 1.625 124.429 122.820 -0.027 0.000 1.917 649 A HA -0.251 4.068 4.320 -0.001 0.000 0.219 649 A C 2.045 179.631 177.584 0.003 0.000 1.182 649 A CA 1.605 53.634 52.037 -0.013 0.000 0.633 649 A CB -0.244 18.735 19.000 -0.035 0.000 0.819 649 A HN 0.342 nan 8.150 nan 0.000 0.448 650 E N 0.487 120.686 120.200 -0.003 0.000 2.031 650 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 650 E C 2.148 178.749 176.600 0.002 0.000 0.994 650 E CA 1.814 58.215 56.400 0.002 0.000 0.800 650 E CB -0.276 29.423 29.700 -0.001 0.000 0.752 650 E HN 0.775 nan 8.360 nan 0.000 0.447 651 K N 0.501 120.900 120.400 -0.001 0.000 2.147 651 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 651 K C 2.124 178.726 176.600 0.002 0.000 1.049 651 K CA 1.338 57.624 56.287 -0.001 0.000 0.936 651 K CB -0.264 32.234 32.500 -0.003 0.000 0.722 651 K HN 0.201 nan 8.250 nan 0.000 0.446 652 L N 0.453 121.679 121.223 0.006 0.000 2.592 652 L HA 0.193 4.533 4.340 -0.001 0.000 0.227 652 L C 0.861 177.739 176.870 0.014 0.000 1.127 652 L CA 0.365 55.212 54.840 0.012 0.000 0.884 652 L CB 0.054 42.124 42.059 0.019 0.000 1.065 652 L HN 0.610 nan 8.230 nan 0.000 0.457 653 G N 1.559 110.366 108.800 0.011 0.000 2.221 653 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.265 653 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.265 653 G C -0.021 174.891 174.900 0.019 0.000 1.041 653 G CA -0.078 45.026 45.100 0.007 0.000 0.807 653 G HN 0.319 nan 8.290 nan 0.000 0.502 654 I N 0.696 121.300 120.570 0.057 0.000 2.312 654 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 654 I C 0.358 176.562 176.117 0.144 0.000 1.008 654 I CA -1.017 60.364 61.300 0.135 0.000 1.226 654 I CB 1.206 39.313 38.000 0.178 0.000 1.371 654 I HN 0.129 nan 8.210 nan 0.000 0.468 655 N N 8.947 127.755 118.700 0.180 0.000 2.497 655 N HA 0.183 4.923 4.740 -0.001 0.000 0.271 655 N C -1.803 173.847 175.510 0.233 0.000 1.142 655 N CA -1.958 51.191 53.050 0.165 0.000 0.965 655 N CB 1.491 40.062 38.487 0.140 0.000 1.077 655 N HN 0.204 nan 8.380 nan 0.000 0.462 656 P HA -0.120 nan 4.420 nan 0.000 0.216 656 P C 0.405 177.821 177.300 0.192 0.000 1.150 656 P CA 1.146 64.343 63.100 0.160 0.000 0.843 656 P CB 0.327 32.074 31.700 0.078 0.000 0.787 657 D N -0.852 119.642 120.400 0.156 0.000 2.103 657 D HA -0.215 4.425 4.640 -0.001 0.000 0.190 657 D C 1.752 178.150 176.300 0.164 0.000 0.997 657 D CA 1.164 55.246 54.000 0.136 0.000 0.833 657 D CB -1.312 39.559 40.800 0.118 0.000 0.961 657 D HN 0.186 nan 8.370 nan 0.000 0.447 658 F N 0.604 120.598 119.950 0.073 0.000 2.126 658 F HA -0.271 4.256 4.527 -0.001 0.000 0.299 658 F C 2.389 178.233 175.800 0.072 0.000 1.096 658 F CA 1.170 59.207 58.000 0.061 0.000 1.255 658 F CB -0.632 38.404 39.000 0.060 0.000 0.997 658 F HN 0.012 nan 8.300 nan 0.000 0.479 659 Y N 1.389 121.588 120.300 -0.168 0.000 2.224 659 Y HA -0.136 4.413 4.550 -0.000 0.000 0.289 659 Y C 2.044 177.809 175.900 -0.226 0.000 1.146 659 Y CA 1.926 59.860 58.100 -0.276 0.000 1.182 659 Y CB -0.497 37.934 38.460 -0.048 0.000 0.983 659 Y HN 0.086 nan 8.280 nan 0.000 0.524 660 E N 0.567 120.677 120.200 -0.151 0.000 2.482 660 E HA -0.066 4.284 4.350 -0.001 0.000 0.196 660 E C 0.963 177.433 176.600 -0.217 0.000 1.047 660 E CA 0.751 57.042 56.400 -0.181 0.000 0.869 660 E CB -0.074 29.637 29.700 0.018 0.000 0.836 660 E HN 0.586 nan 8.360 nan 0.000 0.520 661 K N 0.844 121.096 120.400 -0.246 0.000 2.437 661 K HA 0.147 4.466 4.320 -0.001 0.000 0.205 661 K C 0.081 176.502 176.600 -0.300 0.000 1.026 661 K CA -0.144 56.020 56.287 -0.205 0.000 1.153 661 K CB 0.678 33.116 32.500 -0.103 0.000 0.863 661 K HN -0.210 nan 8.250 nan 0.000 0.502 662 R N 1.054 121.286 120.500 -0.447 0.000 2.599 662 R HA 0.311 4.650 4.340 -0.001 0.000 0.295 662 R C -0.865 175.230 176.300 -0.341 0.000 0.963 662 R CA -0.857 54.989 56.100 -0.423 0.000 0.883 662 R CB 1.080 31.022 30.300 -0.596 0.000 1.171 662 R HN -0.027 nan 8.270 nan 0.000 0.450 663 D N 1.902 122.176 120.400 -0.210 0.000 2.193 663 D HA 0.479 5.118 4.640 -0.001 0.000 0.249 663 D C 0.129 176.372 176.300 -0.094 0.000 1.034 663 D CA -0.259 53.649 54.000 -0.154 0.000 0.902 663 D CB 1.682 42.420 40.800 -0.104 0.000 1.182 663 D HN 0.295 nan 8.370 nan 0.000 0.436 664 I N 1.560 122.100 120.570 -0.051 0.000 2.465 664 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 664 I C -0.727 175.460 176.117 0.117 0.000 1.014 664 I CA -0.756 60.566 61.300 0.037 0.000 1.093 664 I CB 1.805 39.836 38.000 0.052 0.000 1.267 664 I HN 0.220 nan 8.210 nan 0.000 0.431 665 H N 6.249 125.337 119.070 0.031 0.000 2.727 665 H HA 0.479 5.035 4.556 -0.001 0.000 0.330 665 H C -1.516 173.872 175.328 0.100 0.000 0.986 665 H CA -0.785 55.294 56.048 0.052 0.000 1.251 665 H CB 1.724 31.497 29.762 0.019 0.000 1.493 665 H HN 0.333 nan 8.280 nan 0.000 0.515 666 V N 5.669 125.841 119.914 0.429 0.000 2.394 666 V HA 0.515 4.635 4.120 -0.001 0.000 0.282 666 V C -1.238 175.039 176.094 0.305 0.000 1.031 666 V CA -0.358 62.092 62.300 0.251 0.000 0.881 666 V CB 1.072 33.011 31.823 0.194 0.000 0.982 666 V HN 0.911 nan 8.190 nan 0.000 0.451 667 H N 3.927 122.974 119.070 -0.038 0.000 2.600 667 H HA 0.745 5.300 4.556 -0.000 0.000 0.357 667 H C -1.350 173.969 175.328 -0.015 0.000 1.106 667 H CA -0.652 55.363 56.048 -0.055 0.000 1.193 667 H CB 2.290 31.865 29.762 -0.311 0.000 1.594 667 H HN 0.601 nan 8.280 nan 0.000 0.526 668 V N 7.970 127.625 119.914 -0.432 0.000 2.327 668 V HA 0.301 4.421 4.120 -0.001 0.000 0.272 668 V C -2.301 173.520 176.094 -0.455 0.000 1.019 668 V CA -1.509 60.592 62.300 -0.332 0.000 0.814 668 V CB 0.673 32.427 31.823 -0.116 0.000 1.040 668 V HN 0.723 nan 8.190 nan 0.000 0.440 669 P HA 0.215 nan 4.420 nan 0.000 0.272 669 P C -0.285 176.929 177.300 -0.144 0.000 1.240 669 P CA -0.316 62.617 63.100 -0.279 0.000 0.791 669 P CB 0.871 32.471 31.700 -0.167 0.000 0.978 670 E N -0.128 120.021 120.200 -0.086 0.000 2.344 670 E HA 0.240 4.589 4.350 -0.001 0.000 0.270 670 E C 1.769 178.351 176.600 -0.030 0.000 1.021 670 E CA 0.214 56.585 56.400 -0.048 0.000 0.887 670 E CB -0.368 29.314 29.700 -0.031 0.000 0.997 670 E HN 0.522 nan 8.360 nan 0.000 0.429 671 G N 2.721 111.536 108.800 0.025 0.000 2.469 671 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.220 671 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.220 671 G C 1.230 176.171 174.900 0.069 0.000 1.136 671 G CA 0.841 46.000 45.100 0.098 0.000 0.759 671 G HN 0.574 nan 8.290 nan 0.000 0.562 672 A N -0.611 122.231 122.820 0.038 0.000 2.218 672 A HA 0.359 4.679 4.320 -0.001 0.000 0.209 672 A C 1.255 178.845 177.584 0.010 0.000 1.168 672 A CA 0.588 52.641 52.037 0.027 0.000 0.804 672 A CB 0.016 19.027 19.000 0.019 0.000 0.834 672 A HN 0.182 nan 8.150 nan 0.000 0.482 673 T N 3.391 117.940 114.554 -0.008 0.000 2.737 673 T HA 0.388 4.737 4.350 -0.001 0.000 0.296 673 T C -2.735 171.950 174.700 -0.026 0.000 0.922 673 T CA -0.824 61.256 62.100 -0.034 0.000 1.079 673 T CB 0.887 69.720 68.868 -0.060 0.000 0.892 673 T HN 0.097 nan 8.240 nan 0.000 0.514 674 P HA 0.242 nan 4.420 nan 0.000 0.267 674 P C -0.561 176.735 177.300 -0.006 0.000 1.205 674 P CA -0.248 62.865 63.100 0.022 0.000 0.765 674 P CB 0.502 32.234 31.700 0.054 0.000 0.828 675 K N 2.161 122.603 120.400 0.071 0.000 2.375 675 K HA 0.715 5.035 4.320 -0.001 0.000 0.249 675 K C -0.940 175.804 176.600 0.239 0.000 0.942 675 K CA -0.720 55.631 56.287 0.107 0.000 0.806 675 K CB 2.189 34.719 32.500 0.049 0.000 1.227 675 K HN 0.338 nan 8.250 nan 0.000 0.430 676 D N -0.517 120.112 120.400 0.383 0.000 2.692 676 D HA 0.603 5.243 4.640 -0.001 0.000 0.290 676 D C -0.787 175.637 176.300 0.206 0.000 1.281 676 D CA 0.683 54.848 54.000 0.275 0.000 0.804 676 D CB 2.072 43.016 40.800 0.241 0.000 1.331 676 D HN 0.651 nan 8.370 nan 0.000 0.432 677 G N 0.412 109.249 108.800 0.062 0.000 2.661 677 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.685 677 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.685 677 G C -2.248 172.663 174.900 0.018 0.000 1.298 677 G CA -0.145 44.960 45.100 0.008 0.000 0.855 677 G HN 0.440 nan 8.290 nan 0.000 0.560 678 P HA 0.258 nan 4.420 nan 0.000 0.251 678 P C 1.432 178.741 177.300 0.014 0.000 1.223 678 P CA 1.271 64.371 63.100 0.001 0.000 0.796 678 P CB 0.399 32.094 31.700 -0.009 0.000 1.068 679 A N 0.524 123.363 122.820 0.032 0.000 2.206 679 A HA 0.267 4.586 4.320 -0.001 0.000 0.211 679 A C 2.053 179.657 177.584 0.034 0.000 1.158 679 A CA 1.047 53.106 52.037 0.037 0.000 0.761 679 A CB -0.828 18.204 19.000 0.054 0.000 0.801 679 A HN 0.223 nan 8.150 nan 0.000 0.473 680 A N -0.847 121.991 122.820 0.030 0.000 2.275 680 A HA 0.429 4.748 4.320 -0.001 0.000 0.212 680 A C 2.010 179.601 177.584 0.011 0.000 1.201 680 A CA 0.893 52.943 52.037 0.021 0.000 0.843 680 A CB -0.805 18.206 19.000 0.020 0.000 0.873 680 A HN 0.575 nan 8.150 nan 0.000 0.492 681 G N 1.996 110.801 108.800 0.008 0.000 2.599 681 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.219 681 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.219 681 G C 1.494 176.398 174.900 0.007 0.000 1.193 681 G CA 1.644 46.745 45.100 0.002 0.000 0.778 681 G HN 0.896 nan 8.290 nan 0.000 0.589 682 I N -0.500 120.078 120.570 0.012 0.000 2.546 682 I HA 0.348 4.517 4.170 -0.001 0.000 0.255 682 I C 1.898 178.023 176.117 0.013 0.000 1.163 682 I CA 0.429 61.737 61.300 0.013 0.000 1.457 682 I CB -0.559 37.451 38.000 0.017 0.000 1.092 682 I HN 0.223 nan 8.210 nan 0.000 0.434 686 T N 1.306 115.873 114.554 0.021 0.000 2.708 686 T HA -0.056 4.294 4.350 -0.001 0.000 0.266 686 T C 1.922 176.638 174.700 0.027 0.000 1.037 686 T CA 2.172 64.284 62.100 0.019 0.000 1.146 686 T CB -0.516 68.359 68.868 0.012 0.000 0.865 686 T HN 0.741 nan 8.240 nan 0.000 0.435 687 A N 1.032 123.869 122.820 0.028 0.000 1.908 687 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 687 A C 2.289 179.904 177.584 0.051 0.000 1.181 687 A CA 1.366 53.424 52.037 0.035 0.000 0.627 687 A CB -0.833 18.186 19.000 0.032 0.000 0.818 687 A HN 0.483 nan 8.150 nan 0.000 0.445 688 L N -0.859 120.399 121.223 0.058 0.000 2.109 688 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 688 L C 2.506 179.428 176.870 0.087 0.000 1.086 688 L CA 0.733 55.621 54.840 0.081 0.000 0.760 688 L CB -0.428 41.682 42.059 0.086 0.000 0.910 688 L HN 0.232 nan 8.230 nan 0.000 0.437 689 V N -0.982 118.972 119.914 0.067 0.000 2.295 689 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 689 V C 2.708 178.842 176.094 0.066 0.000 1.049 689 V CA 2.075 64.415 62.300 0.066 0.000 1.024 689 V CB -0.445 31.403 31.823 0.042 0.000 0.648 689 V HN 0.497 nan 8.190 nan 0.000 0.447 690 S N -1.198 114.533 115.700 0.052 0.000 2.370 690 S HA -0.284 4.186 4.470 -0.001 0.000 0.226 690 S C 2.125 176.762 174.600 0.062 0.000 1.033 690 S CA 2.074 60.302 58.200 0.046 0.000 1.011 690 S CB -0.703 62.517 63.200 0.034 0.000 0.852 690 S HN 0.697 nan 8.310 nan 0.000 0.457 691 c N 0.879 119.524 118.600 0.075 0.000 2.429 691 c HA 0.111 4.680 4.570 -0.001 0.000 0.277 691 c C 2.479 176.651 174.090 0.137 0.000 1.262 691 c CA 0.876 57.260 56.329 0.092 0.000 1.733 691 c CB -1.648 40.915 42.510 0.088 0.000 2.010 691 c HN 0.692 nan 8.230 nan 0.000 0.483 692 L N 0.643 121.965 121.223 0.166 0.000 2.313 692 L HA 0.004 4.344 4.340 -0.001 0.000 0.214 692 L C 2.507 179.516 176.870 0.231 0.000 1.119 692 L CA 1.839 56.845 54.840 0.277 0.000 0.809 692 L CB -0.280 41.958 42.059 0.298 0.000 0.933 692 L HN 0.618 nan 8.230 nan 0.000 0.449 693 T N -5.553 109.068 114.554 0.112 0.000 3.010 693 T HA 0.256 4.606 4.350 -0.001 0.000 0.257 693 T C 1.377 176.081 174.700 0.007 0.000 1.020 693 T CA 0.363 62.481 62.100 0.030 0.000 0.938 693 T CB 0.799 69.682 68.868 0.026 0.000 1.049 693 T HN 0.279 nan 8.240 nan 0.000 0.522 694 G N 2.140 110.960 108.800 0.034 0.000 2.179 694 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.257 694 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.257 694 G C -0.098 174.809 174.900 0.012 0.000 1.010 694 G CA 0.047 45.160 45.100 0.021 0.000 0.736 694 G HN 0.738 nan 8.290 nan 0.000 0.513 695 N N 1.025 119.735 118.700 0.016 0.000 2.462 695 N HA 0.478 5.217 4.740 -0.001 0.000 0.242 695 N C -2.453 173.063 175.510 0.011 0.000 1.010 695 N CA -2.029 51.027 53.050 0.010 0.000 0.939 695 N CB 1.123 39.616 38.487 0.009 0.000 1.127 695 N HN 0.066 nan 8.380 nan 0.000 0.509 696 P HA -0.025 nan 4.420 nan 0.000 0.265 696 P C -0.303 176.999 177.300 0.004 0.000 1.193 696 P CA -0.183 62.921 63.100 0.007 0.000 0.765 696 P CB 0.601 32.303 31.700 0.004 0.000 0.823 697 V N 5.056 124.973 119.914 0.005 0.000 2.740 697 V HA 0.024 4.144 4.120 -0.001 0.000 0.303 697 V C 1.255 177.347 176.094 -0.003 0.000 1.054 697 V CA 0.086 62.386 62.300 0.001 0.000 1.106 697 V CB -0.137 31.687 31.823 0.002 0.000 0.957 697 V HN 0.476 nan 8.190 nan 0.000 0.486 698 R N 2.646 123.141 120.500 -0.008 0.000 2.491 698 R HA 0.475 4.815 4.340 -0.001 0.000 0.283 698 R C 0.346 176.641 176.300 -0.008 0.000 1.072 698 R CA -0.142 55.952 56.100 -0.010 0.000 1.048 698 R CB 0.618 30.907 30.300 -0.018 0.000 0.983 698 R HN 0.899 nan 8.270 nan 0.000 0.450 699 A N 2.493 125.310 122.820 -0.005 0.000 2.483 699 A HA 0.071 4.391 4.320 -0.001 0.000 0.238 699 A C 0.119 177.702 177.584 -0.002 0.000 1.070 699 A CA -0.003 52.032 52.037 -0.003 0.000 0.770 699 A CB 0.195 19.195 19.000 -0.001 0.000 1.008 699 A HN 0.944 nan 8.150 nan 0.000 0.497 700 D N -0.876 119.524 120.400 -0.001 0.000 3.091 700 D HA -0.135 4.504 4.640 -0.001 0.000 0.216 700 D C -0.360 175.944 176.300 0.007 0.000 1.129 700 D CA 1.294 55.296 54.000 0.004 0.000 0.913 700 D CB -2.080 38.724 40.800 0.007 0.000 1.101 700 D HN 0.364 nan 8.370 nan 0.000 0.426 701 V N -0.084 119.830 119.914 0.000 0.000 2.483 701 V HA 0.852 4.972 4.120 -0.001 0.000 0.295 701 V C 0.672 176.767 176.094 0.002 0.000 1.035 701 V CA -0.127 62.172 62.300 -0.002 0.000 0.896 701 V CB 1.965 33.776 31.823 -0.020 0.000 0.986 701 V HN 0.322 nan 8.190 nan 0.000 0.447 705 G N 2.382 111.201 108.800 0.031 0.000 2.318 705 G HA2 0.370 4.329 3.960 -0.001 0.000 0.302 705 G HA3 0.370 4.329 3.960 -0.001 0.000 0.302 705 G C -1.455 173.459 174.900 0.023 0.000 1.633 705 G CA -0.347 44.771 45.100 0.030 0.000 0.965 705 G HN 0.839 nan 8.290 nan 0.000 0.698 706 E N 0.708 120.920 120.200 0.020 0.000 2.259 706 E HA 0.584 4.934 4.350 -0.001 0.000 0.281 706 E C -0.332 176.275 176.600 0.012 0.000 1.027 706 E CA -0.781 55.626 56.400 0.012 0.000 0.838 706 E CB 1.332 31.037 29.700 0.008 0.000 1.066 706 E HN 0.554 nan 8.360 nan 0.000 0.401 707 I N 3.520 124.093 120.570 0.006 0.000 2.488 707 I HA 0.289 4.459 4.170 -0.001 0.000 0.299 707 I C -0.278 175.840 176.117 0.001 0.000 0.984 707 I CA 0.048 61.351 61.300 0.005 0.000 1.250 707 I CB 1.875 39.877 38.000 0.003 0.000 1.389 707 I HN 0.565 nan 8.210 nan 0.000 0.488 708 T N 5.350 119.905 114.554 0.001 0.000 2.924 708 T HA 0.322 4.671 4.350 -0.001 0.000 0.291 708 T C 0.828 175.527 174.700 -0.003 0.000 1.045 708 T CA -0.605 61.495 62.100 -0.001 0.000 1.015 708 T CB 1.083 69.951 68.868 0.000 0.000 1.103 708 T HN 0.506 nan 8.240 nan 0.000 0.496 709 L N 2.705 123.925 121.223 -0.005 0.000 2.127 709 L HA 0.029 4.369 4.340 -0.001 0.000 0.211 709 L C 2.669 179.535 176.870 -0.007 0.000 1.089 709 L CA 1.800 56.636 54.840 -0.006 0.000 0.757 709 L CB -0.749 41.306 42.059 -0.006 0.000 0.899 709 L HN 0.736 nan 8.230 nan 0.000 0.434 710 R N -1.052 119.444 120.500 -0.006 0.000 2.276 710 R HA 0.143 4.483 4.340 -0.001 0.000 0.203 710 R C 1.388 177.684 176.300 -0.007 0.000 1.017 710 R CA 0.897 56.993 56.100 -0.007 0.000 1.010 710 R CB -0.306 29.990 30.300 -0.007 0.000 0.900 710 R HN 0.257 nan 8.270 nan 0.000 0.469 711 G N 0.329 109.126 108.800 -0.005 0.000 2.195 711 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.224 711 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.224 711 G C -0.139 174.760 174.900 -0.001 0.000 0.990 711 G CA 0.074 45.171 45.100 -0.004 0.000 0.639 711 G HN 0.437 nan 8.290 nan 0.000 0.514 712 Q N 0.425 120.224 119.800 -0.001 0.000 2.352 712 Q HA 0.537 4.877 4.340 -0.001 0.000 0.260 712 Q C 0.234 176.242 176.000 0.013 0.000 0.976 712 Q CA -0.026 55.779 55.803 0.004 0.000 0.881 712 Q CB 1.306 30.045 28.738 0.002 0.000 1.235 712 Q HN 0.288 nan 8.270 nan 0.000 0.419 713 V N 5.981 125.910 119.914 0.025 0.000 2.333 713 V HA 0.295 4.414 4.120 -0.001 0.000 0.274 713 V C -0.119 176.001 176.094 0.043 0.000 1.028 713 V CA -0.466 61.855 62.300 0.035 0.000 0.851 713 V CB 0.580 32.431 31.823 0.048 0.000 1.000 713 V HN 0.693 nan 8.190 nan 0.000 0.456 714 L N 7.629 128.872 121.223 0.033 0.000 2.360 714 L HA 0.534 4.874 4.340 -0.001 0.000 0.271 714 L C -2.052 174.838 176.870 0.034 0.000 1.057 714 L CA -1.914 52.946 54.840 0.033 0.000 0.803 714 L CB 2.011 44.082 42.059 0.020 0.000 1.207 714 L HN 0.395 nan 8.230 nan 0.000 0.445 715 P HA 0.195 nan 4.420 nan 0.000 0.272 715 P C -0.938 176.373 177.300 0.019 0.000 1.230 715 P CA -0.216 62.901 63.100 0.029 0.000 0.788 715 P CB 0.768 32.483 31.700 0.026 0.000 0.949 716 I N -1.526 119.055 120.570 0.019 0.000 3.100 716 I HA 0.828 4.998 4.170 -0.001 0.000 0.312 716 I C 0.401 176.526 176.117 0.013 0.000 1.063 716 I CA -1.188 60.122 61.300 0.017 0.000 1.031 716 I CB 0.696 38.712 38.000 0.026 0.000 1.243 716 I HN 0.323 nan 8.210 nan 0.000 0.483 717 G N -0.213 108.595 108.800 0.013 0.000 2.477 717 G HA2 0.499 4.458 3.960 -0.001 0.000 0.304 717 G HA3 0.499 4.458 3.960 -0.001 0.000 0.304 717 G C 0.473 175.393 174.900 0.034 0.000 1.175 717 G CA -0.631 44.477 45.100 0.014 0.000 0.907 717 G HN 1.777 nan 8.290 nan 0.000 0.509 718 G N -0.476 108.345 108.800 0.034 0.000 2.295 718 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.287 718 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.287 718 G C 0.975 175.902 174.900 0.044 0.000 1.055 718 G CA 0.378 45.508 45.100 0.050 0.000 0.922 718 G HN 0.700 nan 8.290 nan 0.000 0.503 719 L N -1.149 120.090 121.223 0.027 0.000 2.131 719 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 719 L C 2.908 179.788 176.870 0.017 0.000 1.092 719 L CA 2.781 57.634 54.840 0.020 0.000 0.759 719 L CB -0.364 41.700 42.059 0.007 0.000 0.903 719 L HN 0.507 nan 8.230 nan 0.000 0.435 720 K N -0.000 120.408 120.400 0.014 0.000 1.987 720 K HA -0.200 4.119 4.320 -0.001 0.000 0.216 720 K C 1.897 178.507 176.600 0.016 0.000 1.051 720 K CA 1.563 57.855 56.287 0.008 0.000 0.942 720 K CB -0.395 32.109 32.500 0.007 0.000 0.722 720 K HN 0.164 nan 8.250 nan 0.000 0.444 721 E N 1.000 121.216 120.200 0.028 0.000 2.274 721 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 721 E C 1.764 178.383 176.600 0.033 0.000 0.996 721 E CA 0.907 57.326 56.400 0.031 0.000 0.840 721 E CB 0.025 29.749 29.700 0.040 0.000 0.772 721 E HN 0.334 nan 8.360 nan 0.000 0.491 722 K N 0.369 120.791 120.400 0.037 0.000 2.031 722 K HA 0.012 4.331 4.320 -0.001 0.000 0.205 722 K C 2.300 178.921 176.600 0.034 0.000 1.049 722 K CA 0.712 57.021 56.287 0.036 0.000 0.939 722 K CB -0.106 32.419 32.500 0.041 0.000 0.717 722 K HN 0.066 nan 8.250 nan 0.000 0.438 723 L N 0.888 122.128 121.223 0.029 0.000 2.131 723 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 723 L C 2.401 179.301 176.870 0.050 0.000 1.092 723 L CA 0.431 55.289 54.840 0.031 0.000 0.759 723 L CB -0.398 41.667 42.059 0.009 0.000 0.903 723 L HN 0.177 nan 8.230 nan 0.000 0.435 724 L N 0.395 121.643 121.223 0.042 0.000 2.046 724 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 724 L C 2.659 179.584 176.870 0.091 0.000 1.077 724 L CA 2.079 56.961 54.840 0.070 0.000 0.747 724 L CB -0.691 41.395 42.059 0.044 0.000 0.896 724 L HN 0.153 nan 8.230 nan 0.000 0.432 725 A N -0.986 121.865 122.820 0.052 0.000 1.969 725 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 725 A C 2.401 180.007 177.584 0.036 0.000 1.169 725 A CA 1.552 53.608 52.037 0.032 0.000 0.635 725 A CB -0.947 18.060 19.000 0.011 0.000 0.810 725 A HN 0.533 nan 8.150 nan 0.000 0.445 726 A N -1.280 121.573 122.820 0.054 0.000 1.897 726 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 726 A C 2.106 179.738 177.584 0.079 0.000 1.181 726 A CA 1.547 53.616 52.037 0.054 0.000 0.620 726 A CB -0.959 18.075 19.000 0.056 0.000 0.821 726 A HN 0.759 nan 8.150 nan 0.000 0.443 727 H N -0.188 118.883 119.070 0.001 0.000 2.319 727 H HA -0.094 4.462 4.556 -0.001 0.000 0.299 727 H C 2.293 177.620 175.328 -0.002 0.000 1.092 727 H CA 1.737 57.786 56.048 0.001 0.000 1.302 727 H CB -0.052 29.710 29.762 0.000 0.000 1.373 727 H HN 0.407 nan 8.280 nan 0.000 0.497 728 R N -0.364 120.114 120.500 -0.037 0.000 2.105 728 R HA -0.097 4.242 4.340 -0.001 0.000 0.239 728 R C 2.418 178.658 176.300 -0.100 0.000 1.135 728 R CA 1.079 57.117 56.100 -0.104 0.000 0.967 728 R CB -0.357 29.931 30.300 -0.020 0.000 0.861 728 R HN 0.348 nan 8.270 nan 0.000 0.442 729 G N -0.761 108.007 108.800 -0.054 0.000 2.920 729 G HA2 0.114 4.073 3.960 -0.001 0.000 0.208 729 G HA3 0.114 4.073 3.960 -0.001 0.000 0.208 729 G C 0.812 175.683 174.900 -0.049 0.000 1.159 729 G CA 0.373 45.447 45.100 -0.044 0.000 0.784 729 G HN 0.473 nan 8.290 nan 0.000 0.535 730 G N 0.165 108.920 108.800 -0.075 0.000 2.179 730 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.257 730 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.257 730 G C 0.412 175.302 174.900 -0.016 0.000 1.010 730 G CA -0.006 45.058 45.100 -0.059 0.000 0.736 730 G HN 0.321 nan 8.290 nan 0.000 0.513 731 I N 0.356 120.928 120.570 0.003 0.000 2.648 731 I HA 0.095 4.265 4.170 -0.001 0.000 0.284 731 I C 1.619 177.758 176.117 0.037 0.000 1.153 731 I CA 1.124 62.436 61.300 0.020 0.000 1.426 731 I CB 1.303 39.319 38.000 0.026 0.000 1.381 731 I HN 0.538 nan 8.210 nan 0.000 0.571 732 K N 3.789 124.209 120.400 0.035 0.000 2.202 732 K HA 0.099 4.418 4.320 -0.001 0.000 0.201 732 K C 0.243 176.880 176.600 0.063 0.000 1.051 732 K CA 0.581 56.895 56.287 0.046 0.000 0.977 732 K CB 0.281 32.803 32.500 0.036 0.000 0.792 732 K HN 0.524 nan 8.250 nan 0.000 0.469 733 T N 1.842 116.433 114.554 0.060 0.000 2.841 733 T HA 0.421 4.771 4.350 -0.001 0.000 0.285 733 T C -1.535 173.208 174.700 0.071 0.000 0.991 733 T CA -0.732 61.422 62.100 0.090 0.000 0.966 733 T CB 1.824 70.732 68.868 0.066 0.000 0.962 733 T HN 0.183 nan 8.240 nan 0.000 0.438 734 V N 2.979 122.952 119.914 0.097 0.000 2.540 734 V HA 0.713 4.833 4.120 -0.001 0.000 0.302 734 V C -0.816 175.333 176.094 0.091 0.000 1.035 734 V CA -1.055 61.287 62.300 0.071 0.000 0.873 734 V CB 1.186 33.043 31.823 0.057 0.000 0.992 734 V HN 0.789 nan 8.190 nan 0.000 0.428 735 L N 6.862 128.120 121.223 0.058 0.000 2.276 735 L HA 0.685 5.025 4.340 -0.001 0.000 0.286 735 L C 0.010 176.917 176.870 0.061 0.000 1.061 735 L CA -0.454 54.427 54.840 0.068 0.000 0.807 735 L CB 1.212 43.288 42.059 0.028 0.000 1.177 735 L HN 0.864 nan 8.230 nan 0.000 0.429 736 I N 0.805 121.417 120.570 0.071 0.000 2.934 736 I HA 0.671 4.841 4.170 -0.001 0.000 0.306 736 I C -2.736 173.420 176.117 0.066 0.000 1.110 736 I CA -2.910 58.422 61.300 0.053 0.000 1.019 736 I CB 2.465 40.484 38.000 0.032 0.000 1.227 736 I HN 0.235 nan 8.210 nan 0.000 0.434 737 P HA 0.103 nan 4.420 nan 0.000 0.268 737 P C 0.147 177.510 177.300 0.104 0.000 1.204 737 P CA 0.042 63.195 63.100 0.088 0.000 0.768 737 P CB 0.286 32.025 31.700 0.065 0.000 0.842 738 F N 3.303 123.264 119.950 0.018 0.000 2.147 738 F HA -0.270 4.256 4.527 -0.001 0.000 0.301 738 F C 1.536 177.341 175.800 0.010 0.000 1.084 738 F CA 1.925 59.934 58.000 0.015 0.000 1.268 738 F CB -0.088 38.920 39.000 0.013 0.000 1.009 738 F HN 0.357 nan 8.300 nan 0.000 0.486 739 E N -0.655 119.627 120.200 0.137 0.000 2.481 739 E HA -0.047 4.302 4.350 -0.001 0.000 0.195 739 E C 1.167 177.758 176.600 -0.016 0.000 1.047 739 E CA 0.582 57.023 56.400 0.068 0.000 0.867 739 E CB -0.361 29.402 29.700 0.106 0.000 0.858 739 E HN 0.516 nan 8.360 nan 0.000 0.513 740 N N 0.020 118.701 118.700 -0.032 0.000 2.336 740 N HA 0.042 4.782 4.740 -0.001 0.000 0.189 740 N C 0.958 176.414 175.510 -0.090 0.000 1.113 740 N CA 0.016 53.040 53.050 -0.044 0.000 0.858 740 N CB 0.284 38.760 38.487 -0.018 0.000 0.970 740 N HN -0.001 nan 8.380 nan 0.000 0.471 741 K N 0.617 120.913 120.400 -0.173 0.000 2.113 741 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 741 K C 1.871 178.385 176.600 -0.144 0.000 1.047 741 K CA 1.040 57.199 56.287 -0.213 0.000 0.928 741 K CB -0.013 32.247 32.500 -0.400 0.000 0.716 741 K HN 0.063 nan 8.250 nan 0.000 0.446 742 R N 1.328 121.755 120.500 -0.121 0.000 2.103 742 R HA -0.155 4.185 4.340 -0.001 0.000 0.242 742 R C 1.399 177.665 176.300 -0.057 0.000 1.142 742 R CA 1.982 58.037 56.100 -0.076 0.000 0.960 742 R CB -0.139 30.129 30.300 -0.054 0.000 0.858 742 R HN 0.250 nan 8.270 nan 0.000 0.439 743 D N -0.143 120.227 120.400 -0.051 0.000 2.348 743 D HA -0.083 4.556 4.640 -0.001 0.000 0.216 743 D C 1.617 177.895 176.300 -0.038 0.000 0.970 743 D CA 0.607 54.585 54.000 -0.036 0.000 0.889 743 D CB 0.085 40.870 40.800 -0.025 0.000 0.912 743 D HN 0.328 nan 8.370 nan 0.000 0.524 744 L N 1.245 122.439 121.223 -0.050 0.000 2.191 744 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 744 L C 2.596 179.440 176.870 -0.043 0.000 1.103 744 L CA 0.975 55.787 54.840 -0.048 0.000 0.769 744 L CB -0.553 41.471 42.059 -0.059 0.000 0.908 744 L HN 0.111 nan 8.230 nan 0.000 0.438 745 E N 0.363 120.538 120.200 -0.042 0.000 2.070 745 E HA -0.243 4.107 4.350 -0.001 0.000 0.197 745 E C 0.954 177.535 176.600 -0.031 0.000 1.004 745 E CA 1.298 57.676 56.400 -0.036 0.000 0.805 745 E CB -0.326 29.354 29.700 -0.034 0.000 0.744 745 E HN 0.448 nan 8.360 nan 0.000 0.451 746 E N 0.782 120.965 120.200 -0.028 0.000 2.359 746 E HA 0.207 4.556 4.350 -0.001 0.000 0.187 746 E C 0.152 176.736 176.600 -0.026 0.000 1.081 746 E CA 0.105 56.491 56.400 -0.023 0.000 0.929 746 E CB -0.037 29.652 29.700 -0.018 0.000 1.086 746 E HN 0.446 nan 8.360 nan 0.000 0.462 747 I N 2.114 122.665 120.570 -0.032 0.000 2.412 747 I HA 0.216 4.386 4.170 -0.001 0.000 0.296 747 I C -2.229 173.860 176.117 -0.048 0.000 0.987 747 I CA -2.549 58.727 61.300 -0.039 0.000 1.180 747 I CB 1.368 39.342 38.000 -0.043 0.000 1.340 747 I HN -0.284 nan 8.210 nan 0.000 0.455 748 P HA 0.045 nan 4.420 nan 0.000 0.267 748 P C -0.273 176.984 177.300 -0.072 0.000 1.205 748 P CA -0.029 63.037 63.100 -0.057 0.000 0.765 748 P CB 0.536 32.201 31.700 -0.059 0.000 0.828 749 D N 1.438 121.805 120.400 -0.056 0.000 2.350 749 D HA -0.125 4.515 4.640 -0.001 0.000 0.216 749 D C 1.455 177.717 176.300 -0.064 0.000 0.968 749 D CA 1.050 55.018 54.000 -0.054 0.000 0.894 749 D CB -0.470 40.307 40.800 -0.037 0.000 0.909 749 D HN 0.589 nan 8.370 nan 0.000 0.520 750 N N -0.203 118.451 118.700 -0.077 0.000 2.171 750 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 750 N C 1.893 177.293 175.510 -0.182 0.000 1.021 750 N CA 1.463 54.463 53.050 -0.084 0.000 0.854 750 N CB -0.331 38.124 38.487 -0.053 0.000 0.994 750 N HN 0.117 nan 8.380 nan 0.000 0.426 751 V N 0.203 119.931 119.914 -0.310 0.000 2.307 751 V HA -0.110 4.010 4.120 -0.001 0.000 0.245 751 V C 2.072 178.027 176.094 -0.232 0.000 1.045 751 V CA 1.159 63.140 62.300 -0.532 0.000 1.024 751 V CB -0.685 30.840 31.823 -0.495 0.000 0.651 751 V HN 0.295 nan 8.190 nan 0.000 0.449 752 I N 1.414 121.903 120.570 -0.136 0.000 2.248 752 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 752 I C 2.888 178.978 176.117 -0.046 0.000 1.107 752 I CA 2.135 63.391 61.300 -0.073 0.000 1.373 752 I CB -1.774 36.191 38.000 -0.060 0.000 1.055 752 I HN 0.510 nan 8.210 nan 0.000 0.418 753 A N 0.262 123.054 122.820 -0.046 0.000 1.969 753 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 753 A C 1.749 179.342 177.584 0.014 0.000 1.169 753 A CA 1.554 53.583 52.037 -0.015 0.000 0.635 753 A CB -0.373 18.620 19.000 -0.011 0.000 0.810 753 A HN 0.376 nan 8.150 nan 0.000 0.445 754 D N -0.705 119.719 120.400 0.039 0.000 2.339 754 D HA 0.199 4.839 4.640 -0.001 0.000 0.217 754 D C 0.021 176.375 176.300 0.090 0.000 1.050 754 D CA 0.346 54.404 54.000 0.097 0.000 0.856 754 D CB 0.206 41.138 40.800 0.221 0.000 0.922 754 D HN 0.354 nan 8.370 nan 0.000 0.518 755 L N 0.983 122.240 121.223 0.057 0.000 2.333 755 L HA 0.303 4.642 4.340 -0.001 0.000 0.280 755 L C -0.245 176.646 176.870 0.036 0.000 1.004 755 L CA -1.026 53.846 54.840 0.054 0.000 0.820 755 L CB 2.076 44.162 42.059 0.045 0.000 1.247 755 L HN -0.308 nan 8.230 nan 0.000 0.416 756 D N 4.419 124.852 120.400 0.055 0.000 2.365 756 D HA 0.305 4.945 4.640 -0.001 0.000 0.237 756 D C -0.442 175.911 176.300 0.089 0.000 1.190 756 D CA -0.128 53.903 54.000 0.051 0.000 0.867 756 D CB 0.559 41.416 40.800 0.095 0.000 1.050 756 D HN 0.224 nan 8.370 nan 0.000 0.491 757 I N 4.216 124.792 120.570 0.009 0.000 2.336 757 I HA 0.203 4.372 4.170 -0.001 0.000 0.292 757 I C 0.028 176.136 176.117 -0.016 0.000 0.991 757 I CA -0.636 60.685 61.300 0.035 0.000 1.227 757 I CB 1.217 39.215 38.000 -0.004 0.000 1.366 757 I HN 0.375 nan 8.210 nan 0.000 0.466 758 H N 6.486 125.566 119.070 0.017 0.000 2.792 758 H HA 0.308 4.864 4.556 -0.001 0.000 0.298 758 H C -2.454 172.900 175.328 0.043 0.000 1.042 758 H CA -1.636 54.431 56.048 0.032 0.000 1.300 758 H CB 1.883 31.666 29.762 0.035 0.000 1.431 758 H HN 0.243 nan 8.280 nan 0.000 0.496 759 P HA 0.001 nan 4.420 nan 0.000 0.276 759 P C -0.405 177.041 177.300 0.243 0.000 1.230 759 P CA -0.274 62.906 63.100 0.134 0.000 0.776 759 P CB 1.109 32.814 31.700 0.008 0.000 0.888 760 V N 0.566 120.613 119.914 0.221 0.000 2.914 760 V HA 0.510 4.629 4.120 -0.001 0.000 0.314 760 V C 0.460 176.656 176.094 0.170 0.000 1.084 760 V CA -0.581 61.824 62.300 0.176 0.000 0.963 760 V CB 2.658 34.544 31.823 0.104 0.000 1.025 760 V HN 0.346 nan 8.190 nan 0.000 0.432 761 K N 0.928 121.374 120.400 0.078 0.000 2.350 761 K HA 0.419 4.739 4.320 -0.001 0.000 0.196 761 K C 0.414 177.019 176.600 0.007 0.000 1.084 761 K CA 0.056 56.352 56.287 0.016 0.000 0.967 761 K CB 0.662 33.084 32.500 -0.129 0.000 0.950 761 K HN 0.679 nan 8.250 nan 0.000 0.512 762 R N -0.141 120.362 120.500 0.006 0.000 2.808 762 R HA 0.241 4.581 4.340 -0.001 0.000 0.272 762 R C 0.386 176.691 176.300 0.008 0.000 0.995 762 R CA -0.483 55.618 56.100 0.001 0.000 0.917 762 R CB 1.200 31.492 30.300 -0.014 0.000 1.217 762 R HN -0.113 nan 8.270 nan 0.000 0.471 763 I N 1.834 122.408 120.570 0.005 0.000 2.493 763 I HA -0.186 3.984 4.170 -0.001 0.000 0.254 763 I C 1.440 177.559 176.117 0.004 0.000 1.160 763 I CA 1.671 62.975 61.300 0.007 0.000 1.445 763 I CB 0.060 38.063 38.000 0.005 0.000 1.086 763 I HN 0.568 nan 8.210 nan 0.000 0.433 764 E N 0.543 120.743 120.200 0.000 0.000 2.110 764 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 764 E C 1.977 178.577 176.600 -0.000 0.000 0.988 764 E CA 1.402 57.801 56.400 -0.001 0.000 0.804 764 E CB -0.467 29.230 29.700 -0.004 0.000 0.745 764 E HN 0.654 nan 8.360 nan 0.000 0.458 765 E N 0.779 120.981 120.200 0.003 0.000 2.106 765 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 765 E C 2.297 178.897 176.600 0.001 0.000 0.984 765 E CA 0.824 57.228 56.400 0.007 0.000 0.806 765 E CB 0.004 29.717 29.700 0.021 0.000 0.750 765 E HN 0.012 nan 8.360 nan 0.000 0.458 766 V N 1.763 121.679 119.914 0.004 0.000 2.295 766 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 766 V C 2.328 178.415 176.094 -0.012 0.000 1.049 766 V CA 1.504 63.803 62.300 -0.003 0.000 1.024 766 V CB -0.441 31.386 31.823 0.008 0.000 0.648 766 V HN 0.257 nan 8.190 nan 0.000 0.447 767 L N -0.400 120.820 121.223 -0.005 0.000 2.012 767 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 767 L C 2.609 179.472 176.870 -0.012 0.000 1.073 767 L CA 2.083 56.919 54.840 -0.005 0.000 0.748 767 L CB -1.231 40.828 42.059 0.001 0.000 0.891 767 L HN 0.345 nan 8.230 nan 0.000 0.431 768 T N 0.377 114.923 114.554 -0.013 0.000 2.788 768 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 768 T C 1.961 176.641 174.700 -0.034 0.000 1.044 768 T CA 1.218 63.308 62.100 -0.016 0.000 1.139 768 T CB -0.222 68.640 68.868 -0.009 0.000 0.867 768 T HN 0.202 nan 8.240 nan 0.000 0.454 769 L N 0.240 121.431 121.223 -0.054 0.000 2.217 769 L HA 0.092 4.432 4.340 -0.001 0.000 0.211 769 L C 2.711 179.527 176.870 -0.091 0.000 1.107 769 L CA 0.894 55.669 54.840 -0.108 0.000 0.783 769 L CB -0.354 41.596 42.059 -0.180 0.000 0.919 769 L HN 0.237 nan 8.230 nan 0.000 0.442 770 A N -0.998 121.789 122.820 -0.054 0.000 2.140 770 A HA 0.311 4.630 4.320 -0.001 0.000 0.209 770 A C 0.953 178.523 177.584 -0.023 0.000 1.181 770 A CA 0.001 52.015 52.037 -0.039 0.000 0.824 770 A CB 0.222 19.207 19.000 -0.025 0.000 0.879 770 A HN 0.165 nan 8.150 nan 0.000 0.480 771 L N -0.411 120.801 121.223 -0.018 0.000 2.334 771 L HA 0.290 4.630 4.340 -0.001 0.000 0.272 771 L C 1.180 178.044 176.870 -0.010 0.000 1.020 771 L CA -0.625 54.209 54.840 -0.009 0.000 0.812 771 L CB 1.297 43.355 42.059 -0.002 0.000 1.264 771 L HN 0.288 nan 8.230 nan 0.000 0.439 772 Q N 0.869 120.665 119.800 -0.006 0.000 2.046 772 Q HA -0.059 4.281 4.340 -0.001 0.000 0.200 772 Q C -0.085 175.912 176.000 -0.005 0.000 0.975 772 Q CA 1.225 57.025 55.803 -0.006 0.000 0.836 772 Q CB 0.073 28.809 28.738 -0.004 0.000 0.896 772 Q HN 0.649 nan 8.270 nan 0.000 0.428 773 N N 1.236 119.933 118.700 -0.004 0.000 2.508 773 N HA 0.102 4.842 4.740 -0.001 0.000 0.285 773 N C -0.755 174.753 175.510 -0.004 0.000 1.144 773 N CA -0.445 52.603 53.050 -0.004 0.000 0.978 773 N CB 0.825 39.310 38.487 -0.005 0.000 1.180 773 N HN -0.052 nan 8.380 nan 0.000 0.484 774 E N 1.774 121.972 120.200 -0.004 0.000 2.406 774 E HA 0.054 4.404 4.350 -0.001 0.000 0.258 774 E C -1.922 174.676 176.600 -0.003 0.000 1.043 774 E CA -1.373 55.025 56.400 -0.003 0.000 0.929 774 E CB 0.562 30.261 29.700 -0.003 0.000 0.969 774 E HN 0.398 nan 8.360 nan 0.000 0.462 775 P HA 0.030 nan 4.420 nan 0.000 0.220 775 P C -0.536 176.765 177.300 0.001 0.000 1.152 775 P CA 0.442 63.543 63.100 0.002 0.000 0.812 775 P CB 0.509 32.212 31.700 0.005 0.000 0.792 776 S N -0.202 115.498 115.700 -0.000 0.000 2.508 776 S HA 0.556 5.025 4.470 -0.001 0.000 0.284 776 S C 0.524 175.123 174.600 -0.002 0.000 1.192 776 S CA -0.058 58.141 58.200 -0.001 0.000 1.070 776 S CB 0.754 63.953 63.200 -0.001 0.000 1.004 776 S HN 0.440 nan 8.310 nan 0.000 0.493 780 V N 1.795 121.708 119.914 -0.002 0.000 2.435 780 V HA 0.736 4.856 4.120 -0.001 0.000 0.290 780 V C -0.293 175.801 176.094 -0.001 0.000 1.030 780 V CA -0.947 61.352 62.300 -0.001 0.000 0.881 780 V CB 1.802 33.624 31.823 -0.001 0.000 0.983 780 V HN 0.565 nan 8.190 nan 0.000 0.445 781 V N 5.452 125.366 119.914 -0.001 0.000 2.394 781 V HA 0.771 4.890 4.120 -0.001 0.000 0.282 781 V C 0.247 176.341 176.094 -0.000 0.000 1.031 781 V CA 0.199 62.499 62.300 -0.000 0.000 0.881 781 V CB 1.896 33.719 31.823 -0.000 0.000 0.982 781 V HN 1.142 nan 8.190 nan 0.000 0.451 782 T N 4.177 118.731 114.554 0.000 0.000 2.908 782 T HA 0.903 5.252 4.350 -0.001 0.000 0.290 782 T C -0.418 174.282 174.700 0.001 0.000 1.034 782 T CA -0.288 61.812 62.100 0.000 0.000 1.010 782 T CB 1.864 70.732 68.868 0.000 0.000 1.068 782 T HN 1.311 nan 8.240 nan 0.000 0.481 783 A N 2.003 124.824 122.820 0.001 0.000 2.380 783 A HA 0.765 5.085 4.320 -0.001 0.000 0.315 783 A C 0.012 177.597 177.584 0.001 0.000 1.101 783 A CA -1.088 50.950 52.037 0.001 0.000 0.771 783 A CB 1.162 20.162 19.000 0.001 0.000 1.287 783 A HN 0.886 nan 8.150 nan 0.000 0.436 784 K N 0.000 120.401 120.400 0.001 0.000 2.780 784 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 784 K CA 0.000 56.288 56.287 0.001 0.000 0.838 784 K CB 0.000 32.501 32.500 0.001 0.000 1.064 784 K HN 0.000 nan 8.250 nan 0.000 0.543