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 2qo2_1_A DATA FIRST_RESID 595 DATA SEQUENCE TYVDPHXXED PTQTVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEYMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGYVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FGXXXXXXXX XXXXXXXXXX XXPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITXX DATA SEQUENCE XXXXSNLLLD 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 595 T HA 0.000 nan 4.350 nan 0.000 0.228 595 T C 0.000 174.741 174.700 0.068 0.000 1.109 595 T CA 0.000 62.133 62.100 0.055 0.000 1.349 595 T CB 0.000 68.893 68.868 0.042 0.000 0.612 596 Y N 3.155 123.457 120.300 0.004 0.000 2.425 596 Y HA 0.527 5.077 4.550 -0.000 0.000 0.331 596 Y C -0.552 175.332 175.900 -0.027 0.000 1.157 596 Y CA -0.190 57.896 58.100 -0.023 0.000 1.372 596 Y CB 0.567 39.125 38.460 0.163 0.000 1.253 596 Y HN 0.481 nan 8.280 nan 0.000 0.536 597 V N 6.812 126.240 119.914 -0.809 0.000 2.384 597 V HA 0.138 4.258 4.120 -0.000 0.000 0.287 597 V C -0.439 175.024 176.094 -1.052 0.000 1.020 597 V CA -1.134 60.763 62.300 -0.671 0.000 0.850 597 V CB 1.411 33.073 31.823 -0.269 0.000 0.987 597 V HN 0.750 nan 8.190 nan 0.000 0.436 598 D N 6.687 126.678 120.400 -0.681 0.000 2.401 598 D HA 0.160 4.800 4.640 -0.000 0.000 0.254 598 D C -1.425 174.743 176.300 -0.220 0.000 1.192 598 D CA -1.544 52.246 54.000 -0.350 0.000 0.885 598 D CB 2.044 42.833 40.800 -0.019 0.000 1.147 598 D HN 0.238 nan 8.370 nan 0.000 0.478 599 P HA -0.105 nan 4.420 nan 0.000 0.218 599 P C -0.035 177.192 177.300 -0.121 0.000 1.148 599 P CA 1.093 64.086 63.100 -0.179 0.000 0.822 599 P CB 0.088 31.647 31.700 -0.235 0.000 0.784 604 D N 1.787 122.204 120.400 0.028 0.000 2.502 604 D HA 0.252 4.892 4.640 -0.000 0.000 0.301 604 D C -1.969 174.345 176.300 0.022 0.000 1.202 604 D CA -2.197 51.820 54.000 0.029 0.000 0.878 604 D CB 1.217 42.031 40.800 0.023 0.000 1.062 604 D HN -0.188 nan 8.370 nan 0.000 0.499 605 P HA -0.141 nan 4.420 nan 0.000 0.222 605 P C 1.391 178.674 177.300 -0.027 0.000 1.142 605 P CA 1.269 64.368 63.100 -0.002 0.000 0.788 605 P CB 0.060 31.773 31.700 0.022 0.000 0.767 606 T N -2.459 112.091 114.554 -0.006 0.000 2.915 606 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 606 T C 1.829 176.509 174.700 -0.035 0.000 1.071 606 T CA 0.955 63.039 62.100 -0.027 0.000 1.132 606 T CB -0.981 67.898 68.868 0.019 0.000 0.878 606 T HN 0.358 nan 8.240 nan 0.000 0.479 607 Q N 1.065 120.879 119.800 0.022 0.000 2.291 607 Q HA -0.072 4.268 4.340 -0.000 0.000 0.205 607 Q C 1.901 177.884 176.000 -0.027 0.000 0.970 607 Q CA 1.564 57.408 55.803 0.068 0.000 0.876 607 Q CB -1.097 27.664 28.738 0.037 0.000 0.935 607 Q HN 0.489 nan 8.270 nan 0.000 0.455 608 T N 0.921 115.440 114.554 -0.059 0.000 2.881 608 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 608 T C 1.956 176.618 174.700 -0.063 0.000 1.068 608 T CA 1.249 63.324 62.100 -0.042 0.000 1.131 608 T CB -0.257 68.618 68.868 0.012 0.000 0.871 608 T HN 0.152 nan 8.240 nan 0.000 0.479 609 V N 1.805 121.607 119.914 -0.186 0.000 2.255 609 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 609 V C 2.489 178.406 176.094 -0.296 0.000 1.051 609 V CA 1.662 63.787 62.300 -0.292 0.000 1.018 609 V CB -0.708 30.823 31.823 -0.488 0.000 0.641 609 V HN 0.603 nan 8.190 nan 0.000 0.445 610 H N -0.288 118.731 119.070 -0.086 0.000 2.462 610 H HA -0.094 4.462 4.556 -0.000 0.000 0.292 610 H C 2.307 177.532 175.328 -0.170 0.000 1.049 610 H CA 1.500 57.486 56.048 -0.103 0.000 1.334 610 H CB 0.004 29.713 29.762 -0.089 0.000 1.404 610 H HN 0.603 nan 8.280 nan 0.000 0.544 611 E N 0.405 120.491 120.200 -0.190 0.000 2.106 611 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 611 E C 0.565 176.793 176.600 -0.620 0.000 0.984 611 E CA 0.880 56.986 56.400 -0.491 0.000 0.806 611 E CB 0.138 29.356 29.700 -0.804 0.000 0.750 611 E HN 0.253 nan 8.360 nan 0.000 0.458 612 F N -0.507 119.378 119.950 -0.108 0.000 2.706 612 F HA 0.433 4.959 4.527 -0.000 0.000 0.313 612 F C 0.181 175.903 175.800 -0.131 0.000 1.096 612 F CA -0.136 57.783 58.000 -0.136 0.000 1.219 612 F CB 1.122 40.005 39.000 -0.194 0.000 1.051 612 F HN -0.058 nan 8.300 nan 0.000 0.568 613 A N 0.469 123.295 122.820 0.011 0.000 2.355 613 A HA 0.622 4.942 4.320 -0.000 0.000 0.317 613 A C -0.306 177.269 177.584 -0.014 0.000 1.094 613 A CA -0.815 51.210 52.037 -0.020 0.000 0.764 613 A CB 0.961 19.922 19.000 -0.064 0.000 1.230 613 A HN 0.112 nan 8.150 nan 0.000 0.448 614 K N 1.371 121.765 120.400 -0.010 0.000 2.368 614 K HA 0.230 4.550 4.320 -0.000 0.000 0.282 614 K C -0.351 176.253 176.600 0.006 0.000 1.035 614 K CA -0.127 56.159 56.287 -0.002 0.000 0.973 614 K CB 0.857 33.355 32.500 -0.004 0.000 0.957 614 K HN 0.682 nan 8.250 nan 0.000 0.474 615 E N 4.041 124.253 120.200 0.020 0.000 2.129 615 E HA 0.081 4.431 4.350 -0.000 0.000 0.283 615 E C -0.947 175.662 176.600 0.015 0.000 1.080 615 E CA -0.127 56.290 56.400 0.029 0.000 0.867 615 E CB 0.196 29.921 29.700 0.041 0.000 1.056 615 E HN 0.348 nan 8.360 nan 0.000 0.404 616 L N 3.272 124.504 121.223 0.014 0.000 2.375 616 L HA 0.311 4.651 4.340 -0.000 0.000 0.271 616 L C 0.422 177.300 176.870 0.013 0.000 1.107 616 L CA -0.739 54.107 54.840 0.011 0.000 0.806 616 L CB 0.838 42.904 42.059 0.011 0.000 1.146 616 L HN 0.532 nan 8.230 nan 0.000 0.447 617 D N 1.210 121.615 120.400 0.009 0.000 2.295 617 D HA 0.239 4.879 4.640 -0.000 0.000 0.248 617 D C 0.656 176.963 176.300 0.011 0.000 1.154 617 D CA -0.193 53.813 54.000 0.009 0.000 0.857 617 D CB 2.061 42.864 40.800 0.005 0.000 1.117 617 D HN 0.588 nan 8.370 nan 0.000 0.468 618 A N 2.988 125.816 122.820 0.014 0.000 2.070 618 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 618 A C 1.973 179.564 177.584 0.011 0.000 1.159 618 A CA 1.977 54.023 52.037 0.015 0.000 0.656 618 A CB -0.804 18.207 19.000 0.018 0.000 0.800 618 A HN 0.714 nan 8.150 nan 0.000 0.453 619 T N -2.379 112.180 114.554 0.009 0.000 2.977 619 T HA -0.119 4.231 4.350 -0.000 0.000 0.271 619 T C 1.139 175.841 174.700 0.004 0.000 1.105 619 T CA 1.663 63.767 62.100 0.006 0.000 1.116 619 T CB -0.702 68.169 68.868 0.004 0.000 0.878 619 T HN 0.637 nan 8.240 nan 0.000 0.509 620 N N 0.077 118.780 118.700 0.005 0.000 2.336 620 N HA 0.342 5.081 4.740 -0.000 0.000 0.189 620 N C -0.323 175.188 175.510 0.003 0.000 1.113 620 N CA -0.075 52.977 53.050 0.003 0.000 0.858 620 N CB 0.230 38.718 38.487 0.002 0.000 0.970 620 N HN 0.444 nan 8.380 nan 0.000 0.471 621 I N 0.805 121.379 120.570 0.006 0.000 2.377 621 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 621 I C -0.340 175.781 176.117 0.006 0.000 0.987 621 I CA -0.648 60.657 61.300 0.008 0.000 1.185 621 I CB 1.542 39.551 38.000 0.016 0.000 1.341 621 I HN -0.035 nan 8.210 nan 0.000 0.455 622 S N 6.440 122.141 115.700 0.002 0.000 2.542 622 S HA 0.719 5.189 4.470 -0.000 0.000 0.293 622 S C -0.778 173.823 174.600 0.001 0.000 1.089 622 S CA -0.828 57.372 58.200 0.000 0.000 0.961 622 S CB 1.912 65.108 63.200 -0.006 0.000 1.062 622 S HN 0.431 nan 8.310 nan 0.000 0.483 623 I N 2.183 122.756 120.570 0.005 0.000 2.354 623 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 623 I C -0.266 175.853 176.117 0.003 0.000 0.989 623 I CA -0.550 60.756 61.300 0.009 0.000 1.188 623 I CB 1.618 39.630 38.000 0.020 0.000 1.342 623 I HN 0.717 nan 8.210 nan 0.000 0.457 624 D N 4.032 124.430 120.400 -0.003 0.000 2.454 624 D HA 0.115 4.755 4.640 -0.000 0.000 0.219 624 D C 0.275 176.578 176.300 0.005 0.000 1.081 624 D CA 0.607 54.602 54.000 -0.008 0.000 0.867 624 D CB 0.740 41.521 40.800 -0.032 0.000 1.054 624 D HN 0.350 nan 8.370 nan 0.000 0.500 625 K N 0.903 121.313 120.400 0.018 0.000 2.589 625 K HA 0.302 4.622 4.320 -0.000 0.000 0.253 625 K C -1.768 174.859 176.600 0.044 0.000 0.974 625 K CA -0.375 55.931 56.287 0.032 0.000 0.835 625 K CB 2.074 34.598 32.500 0.040 0.000 1.272 625 K HN -0.304 nan 8.250 nan 0.000 0.444 626 V N 4.919 124.858 119.914 0.042 0.000 2.406 626 V HA 0.125 4.245 4.120 -0.000 0.000 0.272 626 V C 1.112 177.237 176.094 0.051 0.000 1.043 626 V CA -0.475 61.853 62.300 0.046 0.000 0.915 626 V CB 1.263 33.109 31.823 0.038 0.000 0.988 626 V HN 0.699 nan 8.190 nan 0.000 0.466 627 V N 3.808 123.758 119.914 0.060 0.000 2.426 627 V HA 0.439 4.559 4.120 -0.000 0.000 0.242 627 V C 1.268 177.393 176.094 0.052 0.000 1.036 627 V CA 1.745 64.082 62.300 0.062 0.000 1.044 627 V CB -0.401 31.465 31.823 0.072 0.000 0.688 627 V HN 1.160 nan 8.190 nan 0.000 0.462 628 G N -1.027 107.803 108.800 0.050 0.000 2.347 628 G HA2 0.404 4.364 3.960 -0.000 0.000 0.224 628 G HA3 0.404 4.364 3.960 -0.000 0.000 0.224 628 G C -0.794 174.132 174.900 0.043 0.000 1.318 628 G CA -0.162 44.964 45.100 0.042 0.000 1.016 628 G HN 0.684 nan 8.290 nan 0.000 0.469 629 A N -0.303 122.539 122.820 0.036 0.000 2.354 629 A HA 0.821 5.141 4.320 -0.000 0.000 0.269 629 A C 0.784 178.392 177.584 0.040 0.000 1.109 629 A CA 1.038 53.094 52.037 0.032 0.000 0.800 629 A CB 0.612 19.623 19.000 0.018 0.000 1.045 629 A HN 2.197 nan 8.150 nan 0.000 0.489 630 G N -0.444 108.385 108.800 0.049 0.000 3.013 630 G HA2 0.454 4.414 3.960 -0.000 0.000 0.278 630 G HA3 0.454 4.414 3.960 -0.000 0.000 0.278 630 G C 0.498 175.410 174.900 0.021 0.000 1.353 630 G CA 0.165 45.306 45.100 0.067 0.000 1.043 630 G HN 0.778 nan 8.290 nan 0.000 0.523 631 E N -1.134 119.068 120.200 0.003 0.000 2.077 631 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 631 E C 1.128 177.496 176.600 -0.386 0.000 0.989 631 E CA 1.342 57.606 56.400 -0.226 0.000 0.800 631 E CB -0.097 29.401 29.700 -0.337 0.000 0.746 631 E HN 0.400 nan 8.360 nan 0.000 0.452 632 F N -1.185 118.794 119.950 0.049 0.000 2.682 632 F HA 0.387 4.914 4.527 -0.000 0.000 0.308 632 F C 0.877 176.589 175.800 -0.147 0.000 1.093 632 F CA 0.295 58.268 58.000 -0.044 0.000 1.244 632 F CB 1.718 40.684 39.000 -0.057 0.000 1.052 632 F HN 0.143 nan 8.300 nan 0.000 0.573 633 G N -0.740 108.089 108.800 0.049 0.000 2.452 633 G HA2 0.128 4.088 3.960 -0.000 0.000 0.224 633 G HA3 0.128 4.088 3.960 -0.000 0.000 0.224 633 G C -1.318 173.602 174.900 0.033 0.000 1.208 633 G CA -0.852 44.248 45.100 -0.000 0.000 0.946 633 G HN -0.215 nan 8.290 nan 0.000 0.481 634 E N -0.250 119.969 120.200 0.031 0.000 2.314 634 E HA 0.543 4.893 4.350 -0.000 0.000 0.262 634 E C -0.075 176.575 176.600 0.083 0.000 1.093 634 E CA -0.363 56.068 56.400 0.051 0.000 0.908 634 E CB 2.058 31.782 29.700 0.040 0.000 1.091 634 E HN 1.184 nan 8.360 nan 0.000 0.425 635 V N -1.442 118.521 119.914 0.082 0.000 2.656 635 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 635 V C -0.053 176.090 176.094 0.083 0.000 1.051 635 V CA -0.822 61.536 62.300 0.096 0.000 0.893 635 V CB 0.861 32.742 31.823 0.097 0.000 0.999 635 V HN 0.937 nan 8.190 nan 0.000 0.426 636 C N 1.900 121.253 119.300 0.089 0.000 3.316 636 C HA 1.027 5.487 4.460 -0.000 0.000 0.360 636 C C -0.075 174.974 174.990 0.097 0.000 1.560 636 C CA 0.092 59.158 59.018 0.082 0.000 1.229 636 C CB 1.146 28.924 27.740 0.063 0.000 1.823 636 C HN 1.728 nan 8.230 nan 0.000 0.440 637 S N -0.291 115.461 115.700 0.086 0.000 2.627 637 S HA 1.024 5.494 4.470 -0.000 0.000 0.283 637 S C -0.350 174.261 174.600 0.018 0.000 1.127 637 S CA 0.227 58.478 58.200 0.086 0.000 0.863 637 S CB 1.430 64.722 63.200 0.152 0.000 1.121 637 S HN 2.691 nan 8.310 nan 0.000 0.479 638 G N 0.483 109.267 108.800 -0.026 0.000 2.474 638 G HA2 0.568 4.528 3.960 -0.000 0.000 0.234 638 G HA3 0.568 4.528 3.960 -0.000 0.000 0.234 638 G C -1.964 172.891 174.900 -0.075 0.000 1.204 638 G CA -0.828 44.244 45.100 -0.047 0.000 0.939 638 G HN 0.687 nan 8.290 nan 0.000 0.491 639 R N -0.704 119.769 120.500 -0.045 0.000 2.744 639 R HA 0.721 5.061 4.340 -0.000 0.000 0.279 639 R C -1.766 174.522 176.300 -0.020 0.000 0.977 639 R CA -0.742 55.330 56.100 -0.045 0.000 0.906 639 R CB 1.832 32.105 30.300 -0.047 0.000 1.197 639 R HN 0.569 nan 8.270 nan 0.000 0.463 640 L N 1.537 122.751 121.223 -0.015 0.000 2.362 640 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 640 L C -0.748 176.118 176.870 -0.007 0.000 0.998 640 L CA -0.674 54.163 54.840 -0.005 0.000 0.820 640 L CB 1.568 43.628 42.059 0.002 0.000 1.270 640 L HN 0.397 nan 8.230 nan 0.000 0.415 641 K N 4.690 125.087 120.400 -0.005 0.000 2.262 641 K HA 0.536 4.856 4.320 -0.000 0.000 0.282 641 K C -0.973 175.625 176.600 -0.004 0.000 1.066 641 K CA -0.114 56.170 56.287 -0.005 0.000 0.901 641 K CB 0.295 32.793 32.500 -0.005 0.000 1.089 641 K HN 0.694 nan 8.250 nan 0.000 0.476 642 L N 6.443 127.663 121.223 -0.004 0.000 2.468 642 L HA 0.313 4.653 4.340 -0.000 0.000 0.254 642 L C -1.361 175.507 176.870 -0.004 0.000 1.171 642 L CA -2.113 52.725 54.840 -0.004 0.000 0.809 642 L CB 0.595 42.651 42.059 -0.004 0.000 1.155 642 L HN 0.605 nan 8.230 nan 0.000 0.473 643 P HA -0.131 nan 4.420 nan 0.000 0.220 643 P C 1.230 178.527 177.300 -0.005 0.000 1.148 643 P CA 0.981 64.079 63.100 -0.004 0.000 0.803 643 P CB 0.146 31.843 31.700 -0.005 0.000 0.782 644 S N -1.622 114.075 115.700 -0.005 0.000 2.607 644 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 644 S C 0.837 175.434 174.600 -0.005 0.000 0.969 644 S CA 0.216 58.413 58.200 -0.005 0.000 0.927 644 S CB -0.718 62.479 63.200 -0.006 0.000 0.772 644 S HN -0.025 nan 8.310 nan 0.000 0.533 645 K N -0.680 119.716 120.400 -0.005 0.000 3.553 645 K HA -0.141 4.179 4.320 -0.000 0.000 0.303 645 K C -0.359 176.237 176.600 -0.006 0.000 1.327 645 K CA 1.118 57.402 56.287 -0.005 0.000 0.983 645 K CB -2.105 30.392 32.500 -0.005 0.000 1.275 645 K HN 0.592 nan 8.250 nan 0.000 0.453 646 K N 1.805 122.201 120.400 -0.006 0.000 2.469 646 K HA 0.097 4.417 4.320 -0.000 0.000 0.274 646 K C 0.194 176.789 176.600 -0.008 0.000 0.983 646 K CA 0.581 56.864 56.287 -0.007 0.000 0.974 646 K CB 0.316 32.812 32.500 -0.006 0.000 0.913 646 K HN 0.119 nan 8.250 nan 0.000 0.493 647 E N 2.579 122.773 120.200 -0.010 0.000 2.187 647 E HA 0.352 4.702 4.350 -0.000 0.000 0.268 647 E C -0.595 175.995 176.600 -0.016 0.000 0.896 647 E CA -0.585 55.806 56.400 -0.014 0.000 0.766 647 E CB 1.387 31.077 29.700 -0.017 0.000 1.142 647 E HN 0.445 nan 8.360 nan 0.000 0.408 648 I N -1.584 118.976 120.570 -0.017 0.000 2.785 648 I HA 0.564 4.734 4.170 -0.000 0.000 0.302 648 I C -0.239 175.855 176.117 -0.037 0.000 1.069 648 I CA -0.972 60.318 61.300 -0.017 0.000 1.045 648 I CB 2.189 40.190 38.000 0.001 0.000 1.236 648 I HN 0.184 nan 8.210 nan 0.000 0.429 649 S N 2.819 118.481 115.700 -0.062 0.000 2.576 649 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 649 S C -0.113 174.480 174.600 -0.012 0.000 1.339 649 S CA -0.537 57.578 58.200 -0.143 0.000 1.039 649 S CB 1.336 64.299 63.200 -0.394 0.000 0.902 649 S HN 0.674 nan 8.310 nan 0.000 0.516 650 V N -0.893 119.018 119.914 -0.005 0.000 3.049 650 V HA 0.956 5.076 4.120 -0.000 0.000 0.309 650 V C -0.387 175.803 176.094 0.160 0.000 1.148 650 V CA -1.440 60.922 62.300 0.102 0.000 0.990 650 V CB 1.364 33.220 31.823 0.055 0.000 1.039 650 V HN 0.930 nan 8.190 nan 0.000 0.430 651 A N 3.399 126.330 122.820 0.186 0.000 2.331 651 A HA 0.901 5.221 4.320 -0.000 0.000 0.283 651 A C -0.465 177.183 177.584 0.107 0.000 1.142 651 A CA -0.500 51.634 52.037 0.162 0.000 0.812 651 A CB 0.203 19.280 19.000 0.130 0.000 1.074 651 A HN 0.931 nan 8.150 nan 0.000 0.497 652 I N 1.651 122.284 120.570 0.104 0.000 2.545 652 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 652 I C -0.217 175.973 176.117 0.122 0.000 1.040 652 I CA -0.393 60.965 61.300 0.097 0.000 1.068 652 I CB 2.371 40.418 38.000 0.079 0.000 1.251 652 I HN 0.587 nan 8.210 nan 0.000 0.424 653 K N 3.602 124.100 120.400 0.163 0.000 2.378 653 K HA 0.641 4.960 4.320 -0.000 0.000 0.252 653 K C -0.798 175.987 176.600 0.308 0.000 0.931 653 K CA -0.745 55.690 56.287 0.246 0.000 0.794 653 K CB 2.673 35.373 32.500 0.334 0.000 1.181 653 K HN 0.731 nan 8.250 nan 0.000 0.425 654 T N -0.691 113.960 114.554 0.162 0.000 2.932 654 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 654 T C -0.624 173.878 174.700 -0.330 0.000 1.039 654 T CA -0.969 61.134 62.100 0.005 0.000 1.024 654 T CB 1.200 70.069 68.868 0.001 0.000 1.090 654 T HN 0.297 nan 8.240 nan 0.000 0.496 655 L N 2.698 123.596 121.223 -0.541 0.000 2.292 655 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 655 L C 0.513 177.252 176.870 -0.218 0.000 1.065 655 L CA -0.578 53.849 54.840 -0.688 0.000 0.806 655 L CB 0.575 42.129 42.059 -0.842 0.000 1.175 655 L HN 0.891 nan 8.230 nan 0.000 0.431 656 K N 3.727 124.070 120.400 -0.095 0.000 2.469 656 K HA 0.189 4.509 4.320 -0.000 0.000 0.274 656 K C -0.538 176.134 176.600 0.122 0.000 0.983 656 K CA -0.680 55.621 56.287 0.023 0.000 0.974 656 K CB 0.091 32.616 32.500 0.041 0.000 0.913 656 K HN 0.388 nan 8.250 nan 0.000 0.493 657 V N 2.222 122.188 119.914 0.086 0.000 2.673 657 V HA 0.167 4.287 4.120 -0.000 0.000 0.303 657 V C 1.447 177.567 176.094 0.043 0.000 1.046 657 V CA 1.208 63.560 62.300 0.086 0.000 1.126 657 V CB 0.286 32.133 31.823 0.040 0.000 0.934 657 V HN 1.097 nan 8.190 nan 0.000 0.487 658 G N 3.616 112.384 108.800 -0.053 0.000 2.147 658 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 658 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 658 G C -0.062 174.756 174.900 -0.137 0.000 1.005 658 G CA 0.275 45.286 45.100 -0.149 0.000 0.713 658 G HN 1.351 nan 8.290 nan 0.000 0.515 659 Y N 0.684 120.985 120.300 0.000 0.000 2.757 659 Y HA 0.452 5.002 4.550 0.000 0.000 0.344 659 Y C 1.048 176.964 175.900 0.026 0.000 1.263 659 Y CA -0.428 57.681 58.100 0.014 0.000 1.493 659 Y CB -0.082 38.376 38.460 -0.004 0.000 1.342 659 Y HN 0.548 nan 8.280 nan 0.000 0.627 660 T N -0.374 114.294 114.554 0.190 0.000 2.899 660 T HA 0.172 4.522 4.350 -0.000 0.000 0.284 660 T C 0.757 175.619 174.700 0.270 0.000 1.004 660 T CA -0.641 61.544 62.100 0.141 0.000 1.043 660 T CB 1.269 70.204 68.868 0.112 0.000 1.013 660 T HN 0.762 nan 8.240 nan 0.000 0.518 661 E N 0.772 121.086 120.200 0.189 0.000 2.160 661 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 661 E C 1.903 178.596 176.600 0.155 0.000 0.991 661 E CA 1.172 57.690 56.400 0.197 0.000 0.810 661 E CB -0.210 29.567 29.700 0.128 0.000 0.742 661 E HN 0.836 nan 8.360 nan 0.000 0.466 662 K N 0.908 121.391 120.400 0.139 0.000 2.057 662 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 662 K C 2.142 178.840 176.600 0.163 0.000 1.049 662 K CA 1.315 57.681 56.287 0.132 0.000 0.931 662 K CB 0.054 32.627 32.500 0.122 0.000 0.714 662 K HN 0.057 nan 8.250 nan 0.000 0.440 663 Q N -0.059 119.870 119.800 0.215 0.000 2.084 663 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 663 Q C 2.239 178.284 176.000 0.075 0.000 0.978 663 Q CA 1.507 57.481 55.803 0.285 0.000 0.844 663 Q CB -0.080 28.870 28.738 0.354 0.000 0.898 663 Q HN 0.274 nan 8.270 nan 0.000 0.426 664 R N 0.719 121.253 120.500 0.057 0.000 2.073 664 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 664 R C 2.169 178.442 176.300 -0.045 0.000 1.134 664 R CA 1.256 57.303 56.100 -0.088 0.000 0.952 664 R CB 0.063 30.294 30.300 -0.115 0.000 0.850 664 R HN 0.125 nan 8.270 nan 0.000 0.433 665 R N 0.146 120.647 120.500 0.002 0.000 2.073 665 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 665 R C 1.828 178.098 176.300 -0.049 0.000 1.134 665 R CA 1.771 57.867 56.100 -0.007 0.000 0.952 665 R CB -0.245 30.082 30.300 0.044 0.000 0.850 665 R HN 0.312 nan 8.270 nan 0.000 0.433 666 D N 0.058 120.432 120.400 -0.044 0.000 2.117 666 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 666 D C 1.541 177.621 176.300 -0.367 0.000 0.982 666 D CA 0.918 54.867 54.000 -0.086 0.000 0.828 666 D CB -0.292 40.576 40.800 0.114 0.000 0.967 666 D HN 0.066 nan 8.370 nan 0.000 0.464 667 F N 1.355 120.794 119.950 -0.852 0.000 2.051 667 F HA -0.114 4.413 4.527 -0.000 0.000 0.296 667 F C 2.082 177.630 175.800 -0.419 0.000 1.122 667 F CA 1.270 58.709 58.000 -0.934 0.000 1.201 667 F CB -0.437 38.077 39.000 -0.810 0.000 0.978 667 F HN -0.122 nan 8.300 nan 0.000 0.472 668 L N -0.163 120.867 121.223 -0.322 0.000 2.275 668 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 668 L C 2.708 179.409 176.870 -0.281 0.000 1.119 668 L CA 0.867 55.505 54.840 -0.338 0.000 0.790 668 L CB -1.461 40.485 42.059 -0.188 0.000 0.919 668 L HN 0.367 nan 8.230 nan 0.000 0.443 669 G N -0.114 108.554 108.800 -0.220 0.000 2.475 669 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 669 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 669 G C 1.429 176.237 174.900 -0.152 0.000 1.125 669 G CA 0.902 45.904 45.100 -0.163 0.000 0.755 669 G HN 0.479 nan 8.290 nan 0.000 0.565 670 E N 0.462 120.549 120.200 -0.189 0.000 2.085 670 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 670 E C 2.753 179.258 176.600 -0.157 0.000 0.994 670 E CA 1.119 57.440 56.400 -0.132 0.000 0.801 670 E CB -0.264 29.330 29.700 -0.176 0.000 0.743 670 E HN 0.371 nan 8.360 nan 0.000 0.453 671 A N 0.344 123.028 122.820 -0.228 0.000 1.930 671 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 671 A C 2.330 179.807 177.584 -0.178 0.000 1.175 671 A CA 1.571 53.487 52.037 -0.202 0.000 0.627 671 A CB -0.413 18.457 19.000 -0.217 0.000 0.815 671 A HN 0.274 nan 8.150 nan 0.000 0.443 672 S N -0.296 115.307 115.700 -0.162 0.000 2.419 672 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 672 S C 1.700 176.165 174.600 -0.224 0.000 1.016 672 S CA 1.415 59.549 58.200 -0.110 0.000 0.974 672 S CB -0.381 62.761 63.200 -0.098 0.000 0.786 672 S HN 0.566 nan 8.310 nan 0.000 0.492 673 I N 0.666 121.091 120.570 -0.241 0.000 2.364 673 I HA -0.036 4.134 4.170 -0.000 0.000 0.241 673 I C 2.447 178.148 176.117 -0.694 0.000 1.082 673 I CA 0.761 61.858 61.300 -0.339 0.000 1.401 673 I CB -0.312 37.624 38.000 -0.106 0.000 1.126 673 I HN 0.256 nan 8.210 nan 0.000 0.429 674 M N 1.070 120.356 119.600 -0.524 0.000 2.149 674 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 674 M C 2.032 178.045 176.300 -0.478 0.000 1.064 674 M CA 2.277 57.233 55.300 -0.572 0.000 1.102 674 M CB -0.461 31.976 32.600 -0.270 0.000 1.369 674 M HN 0.303 nan 8.290 nan 0.000 0.408 675 G N -0.436 108.136 108.800 -0.380 0.000 2.559 675 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 675 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 675 G C 1.199 175.880 174.900 -0.363 0.000 1.126 675 G CA 0.323 45.275 45.100 -0.246 0.000 0.778 675 G HN 0.624 nan 8.290 nan 0.000 0.543 676 Q N -0.876 118.423 119.800 -0.835 0.000 2.435 676 Q HA 0.115 4.455 4.340 -0.000 0.000 0.207 676 Q C -0.351 175.252 176.000 -0.660 0.000 0.956 676 Q CA 0.176 55.365 55.803 -1.022 0.000 0.917 676 Q CB 0.225 28.083 28.738 -1.467 0.000 0.997 676 Q HN 0.463 nan 8.270 nan 0.000 0.497 677 F N 0.339 120.178 119.950 -0.185 0.000 2.480 677 F HA 0.349 4.876 4.527 -0.000 0.000 0.329 677 F C -0.211 175.551 175.800 -0.064 0.000 1.091 677 F CA -2.090 55.900 58.000 -0.016 0.000 0.972 677 F CB 1.341 40.282 39.000 -0.099 0.000 1.150 677 F HN -0.233 nan 8.300 nan 0.000 0.467 678 D N 1.525 122.006 120.400 0.135 0.000 2.336 678 D HA 0.211 4.851 4.640 -0.000 0.000 0.248 678 D C -1.513 174.645 176.300 -0.236 0.000 1.326 678 D CA -0.084 53.894 54.000 -0.037 0.000 0.973 678 D CB 0.387 41.193 40.800 0.011 0.000 1.255 678 D HN 0.578 nan 8.370 nan 0.000 0.558 679 H N 3.612 122.437 119.070 -0.408 0.000 3.085 679 H HA 0.269 4.825 4.556 0.000 0.000 0.356 679 H C -2.311 172.854 175.328 -0.272 0.000 1.178 679 H CA -1.433 54.310 56.048 -0.507 0.000 1.214 679 H CB 2.567 31.723 29.762 -1.011 0.000 1.881 679 H HN 0.132 nan 8.280 nan 0.000 0.538 680 P HA -0.056 nan 4.420 nan 0.000 0.225 680 P C 0.358 177.636 177.300 -0.036 0.000 1.148 680 P CA 0.877 63.849 63.100 -0.213 0.000 0.779 680 P CB 0.521 32.060 31.700 -0.268 0.000 0.780 681 N N -0.374 118.441 118.700 0.193 0.000 2.273 681 N HA 0.145 4.885 4.740 -0.000 0.000 0.231 681 N C -0.103 175.452 175.510 0.074 0.000 1.134 681 N CA 0.011 53.141 53.050 0.133 0.000 0.856 681 N CB 0.909 39.477 38.487 0.135 0.000 1.068 681 N HN 0.151 nan 8.380 nan 0.000 0.510 682 I N 1.745 122.358 120.570 0.072 0.000 2.465 682 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 682 I C 0.391 176.556 176.117 0.079 0.000 1.014 682 I CA -0.834 60.506 61.300 0.067 0.000 1.093 682 I CB 1.909 39.902 38.000 -0.011 0.000 1.267 682 I HN -0.194 nan 8.210 nan 0.000 0.431 683 I N 5.061 125.719 120.570 0.146 0.000 2.752 683 I HA -0.051 4.119 4.170 -0.000 0.000 0.289 683 I C 1.040 177.196 176.117 0.065 0.000 1.197 683 I CA 0.382 61.743 61.300 0.102 0.000 1.432 683 I CB -0.191 37.892 38.000 0.138 0.000 1.359 683 I HN 0.567 nan 8.210 nan 0.000 0.571 684 R N 5.849 126.365 120.500 0.026 0.000 2.340 684 R HA 0.266 4.606 4.340 -0.000 0.000 0.300 684 R C -0.714 175.586 176.300 0.000 0.000 1.069 684 R CA -0.728 55.373 56.100 0.002 0.000 0.984 684 R CB 0.702 30.999 30.300 -0.005 0.000 1.003 684 R HN 0.441 nan 8.270 nan 0.000 0.459 685 L N 4.750 125.959 121.223 -0.024 0.000 2.278 685 L HA 0.157 4.497 4.340 -0.000 0.000 0.287 685 L C 0.691 177.548 176.870 -0.022 0.000 1.072 685 L CA 0.415 55.236 54.840 -0.033 0.000 0.819 685 L CB 1.226 43.244 42.059 -0.069 0.000 1.176 685 L HN 0.759 nan 8.230 nan 0.000 0.435 686 E N 3.659 123.853 120.200 -0.010 0.000 2.158 686 E HA 0.247 4.597 4.350 -0.000 0.000 0.191 686 E C 0.756 177.350 176.600 -0.009 0.000 0.982 686 E CA 0.824 57.221 56.400 -0.005 0.000 0.823 686 E CB 0.271 29.976 29.700 0.007 0.000 0.766 686 E HN 0.871 nan 8.360 nan 0.000 0.468 687 G N -0.379 108.411 108.800 -0.016 0.000 2.345 687 G HA2 0.271 4.231 3.960 -0.000 0.000 0.285 687 G HA3 0.271 4.231 3.960 -0.000 0.000 0.285 687 G C -1.252 173.632 174.900 -0.027 0.000 1.297 687 G CA -0.331 44.757 45.100 -0.020 0.000 0.875 687 G HN 0.192 nan 8.290 nan 0.000 0.506 688 V N -2.874 117.027 119.914 -0.022 0.000 3.040 688 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 688 V C -0.582 175.519 176.094 0.011 0.000 1.115 688 V CA -1.134 61.154 62.300 -0.019 0.000 0.998 688 V CB 1.748 33.537 31.823 -0.056 0.000 1.042 688 V HN 1.181 nan 8.190 nan 0.000 0.433 689 V N 2.498 122.429 119.914 0.029 0.000 2.350 689 V HA 0.557 4.677 4.120 -0.000 0.000 0.285 689 V C 0.934 177.054 176.094 0.043 0.000 1.014 689 V CA 0.577 62.899 62.300 0.037 0.000 0.831 689 V CB 1.063 32.910 31.823 0.039 0.000 1.000 689 V HN 1.220 nan 8.190 nan 0.000 0.433 690 T N 0.082 114.666 114.554 0.051 0.000 2.986 690 T HA 0.187 4.537 4.350 -0.000 0.000 0.264 690 T C 0.945 175.682 174.700 0.063 0.000 0.964 690 T CA -0.217 61.920 62.100 0.061 0.000 0.895 690 T CB 0.119 69.047 68.868 0.101 0.000 1.163 690 T HN 0.454 nan 8.240 nan 0.000 0.517 691 K N 2.174 122.605 120.400 0.051 0.000 2.417 691 K HA 0.291 4.611 4.320 -0.000 0.000 0.196 691 K C 0.167 176.788 176.600 0.036 0.000 1.023 691 K CA 0.008 56.318 56.287 0.038 0.000 1.122 691 K CB 0.387 32.901 32.500 0.024 0.000 0.850 691 K HN 0.546 nan 8.250 nan 0.000 0.521 692 S N 0.027 115.751 115.700 0.040 0.000 2.570 692 S HA 0.467 4.937 4.470 -0.000 0.000 0.270 692 S C -1.320 173.307 174.600 0.046 0.000 1.149 692 S CA -1.179 57.045 58.200 0.040 0.000 0.837 692 S CB 2.002 65.221 63.200 0.032 0.000 1.124 692 S HN -0.020 nan 8.310 nan 0.000 0.465 693 K N 1.386 121.818 120.400 0.054 0.000 2.324 693 K HA 0.638 4.958 4.320 -0.000 0.000 0.253 693 K C -2.642 173.990 176.600 0.053 0.000 0.932 693 K CA -1.794 54.532 56.287 0.066 0.000 0.799 693 K CB 1.180 33.750 32.500 0.116 0.000 1.154 693 K HN 0.586 nan 8.250 nan 0.000 0.425 694 P HA 0.088 nan 4.420 nan 0.000 0.271 694 P C -0.303 177.005 177.300 0.012 0.000 1.216 694 P CA -0.493 62.624 63.100 0.028 0.000 0.776 694 P CB 0.611 32.320 31.700 0.014 0.000 0.881 695 V N 3.716 123.611 119.914 -0.032 0.000 2.763 695 V HA 0.085 4.205 4.120 -0.000 0.000 0.306 695 V C 0.842 176.990 176.094 0.089 0.000 1.059 695 V CA 0.526 62.825 62.300 -0.001 0.000 1.138 695 V CB -0.094 31.680 31.823 -0.081 0.000 0.940 695 V HN 0.569 nan 8.190 nan 0.000 0.489 696 M N 4.981 124.672 119.600 0.152 0.000 2.518 696 M HA 0.601 5.081 4.480 -0.000 0.000 0.300 696 M C -1.180 175.213 176.300 0.155 0.000 1.175 696 M CA -0.426 54.991 55.300 0.194 0.000 0.890 696 M CB 2.641 35.303 32.600 0.103 0.000 1.710 696 M HN 0.378 nan 8.290 nan 0.000 0.453 697 I N 2.152 122.802 120.570 0.134 0.000 2.406 697 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 697 I C -0.994 175.133 176.117 0.017 0.000 0.999 697 I CA -0.984 60.294 61.300 -0.036 0.000 1.124 697 I CB 1.989 39.832 38.000 -0.261 0.000 1.289 697 I HN 0.296 nan 8.210 nan 0.000 0.441 698 V N 4.965 124.881 119.914 0.003 0.000 2.409 698 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 698 V C 0.161 176.265 176.094 0.017 0.000 1.020 698 V CA -0.375 61.940 62.300 0.025 0.000 0.848 698 V CB 1.630 33.468 31.823 0.025 0.000 0.990 698 V HN 0.906 nan 8.190 nan 0.000 0.430 699 T N 0.346 114.922 114.554 0.036 0.000 2.864 699 T HA 0.585 4.935 4.350 -0.000 0.000 0.289 699 T C -0.318 174.417 174.700 0.059 0.000 1.082 699 T CA -0.823 61.299 62.100 0.036 0.000 1.009 699 T CB 1.764 70.654 68.868 0.037 0.000 1.234 699 T HN 0.615 nan 8.240 nan 0.000 0.526 700 E N 0.394 120.624 120.200 0.049 0.000 2.558 700 E HA 0.029 4.379 4.350 -0.000 0.000 0.255 700 E C -1.092 175.559 176.600 0.085 0.000 0.968 700 E CA -0.293 56.143 56.400 0.059 0.000 0.939 700 E CB 0.156 29.873 29.700 0.028 0.000 0.921 700 E HN 0.580 nan 8.360 nan 0.000 0.477 701 Y N 5.574 125.873 120.300 -0.001 0.000 2.377 701 Y HA 0.136 4.686 4.550 -0.000 0.000 0.330 701 Y C -0.506 175.387 175.900 -0.013 0.000 1.108 701 Y CA -0.175 57.924 58.100 -0.002 0.000 1.308 701 Y CB 0.569 39.029 38.460 0.000 0.000 1.216 701 Y HN 0.417 nan 8.280 nan 0.000 0.518 702 M N 6.532 125.685 119.600 -0.746 0.000 2.022 702 M HA 0.140 4.620 4.480 -0.000 0.000 0.298 702 M C 0.752 176.585 176.300 -0.778 0.000 0.909 702 M CA -0.369 54.592 55.300 -0.566 0.000 0.914 702 M CB 1.300 33.721 32.600 -0.299 0.000 1.486 702 M HN 0.880 nan 8.290 nan 0.000 0.415 703 E N 2.793 122.601 120.200 -0.655 0.000 2.118 703 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 703 E C 0.620 177.092 176.600 -0.214 0.000 0.992 703 E CA 1.761 57.930 56.400 -0.386 0.000 0.804 703 E CB 0.347 30.030 29.700 -0.029 0.000 0.741 703 E HN 0.737 nan 8.360 nan 0.000 0.458 704 N N -0.462 118.080 118.700 -0.263 0.000 2.270 704 N HA 0.157 4.897 4.740 -0.000 0.000 0.198 704 N C 0.314 175.707 175.510 -0.196 0.000 1.117 704 N CA 0.028 52.920 53.050 -0.262 0.000 0.845 704 N CB 1.095 39.171 38.487 -0.684 0.000 0.980 704 N HN 0.277 nan 8.380 nan 0.000 0.486 705 G N 0.921 109.613 108.800 -0.181 0.000 2.562 705 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.250 705 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.250 705 G C -0.163 174.696 174.900 -0.068 0.000 1.269 705 G CA -0.176 44.870 45.100 -0.091 0.000 0.919 705 G HN 0.387 nan 8.290 nan 0.000 0.574 706 S N -0.294 115.404 115.700 -0.003 0.000 2.549 706 S HA 0.418 4.888 4.470 -0.000 0.000 0.279 706 S C 1.400 176.039 174.600 0.066 0.000 1.321 706 S CA 0.300 58.506 58.200 0.010 0.000 1.054 706 S CB 1.709 64.922 63.200 0.021 0.000 0.899 706 S HN 1.774 nan 8.310 nan 0.000 0.497 707 L N 2.193 123.442 121.223 0.043 0.000 2.093 707 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 707 L C 2.230 179.206 176.870 0.176 0.000 1.085 707 L CA 2.323 57.223 54.840 0.101 0.000 0.755 707 L CB -1.033 41.044 42.059 0.031 0.000 0.904 707 L HN 0.963 nan 8.230 nan 0.000 0.435 708 D N -1.114 119.363 120.400 0.127 0.000 2.097 708 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 708 D C 1.934 178.331 176.300 0.161 0.000 0.989 708 D CA 1.795 55.882 54.000 0.144 0.000 0.827 708 D CB -0.766 40.118 40.800 0.140 0.000 0.966 708 D HN 0.526 nan 8.370 nan 0.000 0.456 709 S N -0.203 115.589 115.700 0.153 0.000 2.383 709 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 709 S C 2.071 176.780 174.600 0.182 0.000 1.026 709 S CA 0.560 58.845 58.200 0.141 0.000 0.981 709 S CB -1.144 62.126 63.200 0.117 0.000 0.818 709 S HN 0.282 nan 8.310 nan 0.000 0.472 710 F N 2.714 122.727 119.950 0.106 0.000 2.102 710 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 710 F C 1.956 177.927 175.800 0.285 0.000 1.105 710 F CA 1.279 59.390 58.000 0.185 0.000 1.239 710 F CB -0.468 38.635 39.000 0.171 0.000 0.991 710 F HN 0.130 nan 8.300 nan 0.000 0.474 711 L N -0.109 121.272 121.223 0.264 0.000 2.083 711 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 711 L C 2.604 179.593 176.870 0.198 0.000 1.083 711 L CA 1.188 56.185 54.840 0.262 0.000 0.752 711 L CB -0.667 41.528 42.059 0.227 0.000 0.899 711 L HN 0.069 nan 8.230 nan 0.000 0.433 712 R N 0.023 120.590 120.500 0.112 0.000 2.120 712 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 712 R C 2.035 178.288 176.300 -0.078 0.000 1.123 712 R CA 0.805 56.934 56.100 0.049 0.000 0.975 712 R CB -0.115 30.218 30.300 0.056 0.000 0.866 712 R HN 0.251 nan 8.270 nan 0.000 0.446 713 K N -0.166 120.112 120.400 -0.204 0.000 2.432 713 K HA -0.024 4.296 4.320 -0.000 0.000 0.196 713 K C 0.427 176.589 176.600 -0.730 0.000 1.038 713 K CA 0.826 56.837 56.287 -0.461 0.000 0.986 713 K CB 0.282 32.433 32.500 -0.583 0.000 0.782 713 K HN 0.363 nan 8.250 nan 0.000 0.485 714 H N 0.216 119.163 119.070 -0.204 0.000 2.587 714 H HA 0.105 4.661 4.556 0.000 0.000 0.245 714 H C -0.767 174.354 175.328 -0.345 0.000 1.238 714 H CA -0.990 54.864 56.048 -0.323 0.000 0.963 714 H CB -0.046 29.403 29.762 -0.522 0.000 1.904 714 H HN 0.065 nan 8.280 nan 0.000 0.584 715 D N 1.157 121.389 120.400 -0.279 0.000 2.520 715 D HA 0.106 4.746 4.640 -0.000 0.000 0.243 715 D C 1.101 176.900 176.300 -0.836 0.000 1.160 715 D CA 1.153 54.812 54.000 -0.568 0.000 0.877 715 D CB 0.431 41.053 40.800 -0.296 0.000 1.150 715 D HN 0.527 nan 8.370 nan 0.000 0.494 716 A N 3.691 125.515 122.820 -1.660 0.000 2.899 716 A HA -0.309 4.011 4.320 -0.000 0.000 0.257 716 A C 1.350 178.662 177.584 -0.453 0.000 1.335 716 A CA 1.717 53.212 52.037 -0.903 0.000 0.924 716 A CB -2.111 16.620 19.000 -0.448 0.000 1.105 716 A HN 0.728 nan 8.150 nan 0.000 0.765 717 Q N -1.920 117.595 119.800 -0.475 0.000 2.356 717 Q HA 0.367 4.707 4.340 -0.000 0.000 0.205 717 Q C -0.223 175.539 176.000 -0.396 0.000 0.901 717 Q CA 0.190 55.746 55.803 -0.412 0.000 0.938 717 Q CB 0.377 28.791 28.738 -0.539 0.000 1.081 717 Q HN 0.738 nan 8.270 nan 0.000 0.517 718 F N 0.642 120.708 119.950 0.195 0.000 2.483 718 F HA 0.270 4.796 4.527 -0.000 0.000 0.329 718 F C 0.982 176.861 175.800 0.131 0.000 1.064 718 F CA -1.313 56.779 58.000 0.152 0.000 0.986 718 F CB 0.940 40.036 39.000 0.160 0.000 1.218 718 F HN -0.215 nan 8.300 nan 0.000 0.484 719 T N -1.764 112.964 114.554 0.290 0.000 2.882 719 T HA 0.282 4.632 4.350 -0.000 0.000 0.287 719 T C 1.041 175.826 174.700 0.142 0.000 1.014 719 T CA -0.746 61.453 62.100 0.165 0.000 1.049 719 T CB 1.088 70.022 68.868 0.111 0.000 1.001 719 T HN 0.328 nan 8.240 nan 0.000 0.525 720 V N 1.863 121.834 119.914 0.096 0.000 2.392 720 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 720 V C 2.456 178.572 176.094 0.037 0.000 1.059 720 V CA 1.619 63.955 62.300 0.060 0.000 1.051 720 V CB -0.971 30.878 31.823 0.044 0.000 0.658 720 V HN 0.884 nan 8.190 nan 0.000 0.455 721 I N -0.220 120.372 120.570 0.038 0.000 2.286 721 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 721 I C 2.434 178.556 176.117 0.009 0.000 1.115 721 I CA 1.613 62.926 61.300 0.021 0.000 1.392 721 I CB -0.398 37.615 38.000 0.022 0.000 1.065 721 I HN 0.358 nan 8.210 nan 0.000 0.418 722 Q N -0.276 119.537 119.800 0.021 0.000 2.050 722 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 722 Q C 2.312 178.265 176.000 -0.077 0.000 0.980 722 Q CA 1.790 57.578 55.803 -0.025 0.000 0.840 722 Q CB -0.249 28.491 28.738 0.002 0.000 0.898 722 Q HN 0.499 nan 8.270 nan 0.000 0.424 723 L N -0.176 121.017 121.223 -0.050 0.000 2.046 723 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 723 L C 2.345 179.176 176.870 -0.064 0.000 1.077 723 L CA 0.781 55.567 54.840 -0.091 0.000 0.747 723 L CB -0.511 41.493 42.059 -0.091 0.000 0.896 723 L HN 0.109 nan 8.230 nan 0.000 0.432 724 V N 0.282 120.178 119.914 -0.030 0.000 2.427 724 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 724 V C 2.649 178.739 176.094 -0.007 0.000 1.051 724 V CA 1.904 64.198 62.300 -0.009 0.000 1.048 724 V CB -1.205 30.620 31.823 0.003 0.000 0.666 724 V HN 0.571 nan 8.190 nan 0.000 0.456 725 G N -0.487 108.299 108.800 -0.023 0.000 2.440 725 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 725 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 725 G C 1.615 176.494 174.900 -0.034 0.000 1.154 725 G CA 1.230 46.313 45.100 -0.027 0.000 0.767 725 G HN 0.437 nan 8.290 nan 0.000 0.552 726 M N -0.181 119.382 119.600 -0.061 0.000 2.086 726 M HA 0.041 4.521 4.480 -0.000 0.000 0.261 726 M C 2.589 178.881 176.300 -0.014 0.000 1.067 726 M CA 1.176 56.437 55.300 -0.066 0.000 1.116 726 M CB -0.431 32.105 32.600 -0.108 0.000 1.348 726 M HN 0.134 nan 8.290 nan 0.000 0.407 727 L N -0.750 120.477 121.223 0.006 0.000 2.083 727 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 727 L C 2.815 179.786 176.870 0.169 0.000 1.083 727 L CA 0.916 55.810 54.840 0.090 0.000 0.752 727 L CB -0.671 41.431 42.059 0.071 0.000 0.899 727 L HN 0.303 nan 8.230 nan 0.000 0.433 728 R N 0.631 121.184 120.500 0.088 0.000 2.075 728 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 728 R C 2.141 178.472 176.300 0.052 0.000 1.126 728 R CA 1.609 57.748 56.100 0.066 0.000 0.963 728 R CB -0.755 29.565 30.300 0.033 0.000 0.858 728 R HN 0.388 nan 8.270 nan 0.000 0.435 729 G N 1.323 110.144 108.800 0.036 0.000 2.446 729 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 729 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 729 G C 1.705 176.625 174.900 0.033 0.000 1.168 729 G CA 0.988 46.104 45.100 0.027 0.000 0.771 729 G HN 0.328 nan 8.290 nan 0.000 0.551 730 I N 1.472 122.078 120.570 0.061 0.000 2.179 730 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 730 I C 3.300 179.443 176.117 0.045 0.000 1.088 730 I CA 1.080 62.428 61.300 0.080 0.000 1.357 730 I CB -0.252 37.851 38.000 0.172 0.000 1.051 730 I HN 0.242 nan 8.210 nan 0.000 0.409 731 A N -0.396 122.472 122.820 0.081 0.000 1.933 731 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 731 A C 2.487 179.970 177.584 -0.169 0.000 1.175 731 A CA 2.233 54.170 52.037 -0.166 0.000 0.628 731 A CB -0.775 18.112 19.000 -0.188 0.000 0.814 731 A HN 0.402 nan 8.150 nan 0.000 0.444 732 S N -0.698 114.962 115.700 -0.067 0.000 2.368 732 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 732 S C 2.064 176.538 174.600 -0.210 0.000 1.029 732 S CA 1.662 59.842 58.200 -0.032 0.000 0.988 732 S CB -0.681 62.583 63.200 0.107 0.000 0.838 732 S HN 0.693 nan 8.310 nan 0.000 0.462 733 G N 1.623 110.281 108.800 -0.237 0.000 2.440 733 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 733 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 733 G C 1.448 176.094 174.900 -0.423 0.000 1.154 733 G CA 1.071 45.914 45.100 -0.428 0.000 0.767 733 G HN 0.421 nan 8.290 nan 0.000 0.552 734 M N 0.493 119.799 119.600 -0.491 0.000 2.229 734 M HA 0.062 4.542 4.480 -0.000 0.000 0.264 734 M C 2.303 178.115 176.300 -0.813 0.000 1.063 734 M CA 0.785 55.581 55.300 -0.841 0.000 1.114 734 M CB -0.789 30.865 32.600 -1.577 0.000 1.387 734 M HN 0.171 nan 8.290 nan 0.000 0.420 735 K N -0.152 119.941 120.400 -0.512 0.000 2.057 735 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 735 K C 2.086 178.601 176.600 -0.141 0.000 1.049 735 K CA 1.458 57.641 56.287 -0.173 0.000 0.931 735 K CB -0.565 31.913 32.500 -0.036 0.000 0.714 735 K HN 0.362 nan 8.250 nan 0.000 0.440 736 Y N 1.521 121.612 120.300 -0.349 0.000 2.145 736 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 736 Y C 2.101 177.832 175.900 -0.281 0.000 1.145 736 Y CA 1.572 59.483 58.100 -0.315 0.000 1.148 736 Y CB -0.318 37.788 38.460 -0.590 0.000 0.981 736 Y HN -0.030 nan 8.280 nan 0.000 0.507 737 L N -0.153 120.866 121.223 -0.341 0.000 2.042 737 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 737 L C 2.712 179.462 176.870 -0.200 0.000 1.076 737 L CA 1.794 56.404 54.840 -0.383 0.000 0.749 737 L CB -0.938 40.978 42.059 -0.240 0.000 0.893 737 L HN 0.388 nan 8.230 nan 0.000 0.432 738 S N -1.291 114.325 115.700 -0.140 0.000 2.383 738 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 738 S C 1.550 176.135 174.600 -0.026 0.000 1.026 738 S CA 1.095 59.293 58.200 -0.004 0.000 0.981 738 S CB -0.405 62.883 63.200 0.147 0.000 0.818 738 S HN 0.331 nan 8.310 nan 0.000 0.472 739 D N 1.463 121.807 120.400 -0.094 0.000 2.182 739 D HA 0.008 4.648 4.640 -0.000 0.000 0.201 739 D C 1.707 177.945 176.300 -0.102 0.000 0.986 739 D CA 1.010 54.955 54.000 -0.091 0.000 0.847 739 D CB -0.222 40.504 40.800 -0.124 0.000 0.942 739 D HN 0.347 nan 8.370 nan 0.000 0.467 740 M N -1.100 118.399 119.600 -0.169 0.000 2.595 740 M HA 0.145 4.625 4.480 -0.000 0.000 0.248 740 M C 1.246 177.607 176.300 0.101 0.000 1.119 740 M CA 0.615 55.883 55.300 -0.054 0.000 1.079 740 M CB -0.076 32.488 32.600 -0.060 0.000 1.472 740 M HN 0.128 nan 8.290 nan 0.000 0.501 741 G N 0.818 109.664 108.800 0.075 0.000 2.136 741 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 741 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 741 G C -0.228 174.763 174.900 0.151 0.000 0.989 741 G CA -0.049 45.122 45.100 0.119 0.000 0.682 741 G HN 0.542 nan 8.290 nan 0.000 0.522 742 Y N 0.896 121.163 120.300 -0.054 0.000 2.350 742 Y HA 0.534 5.084 4.550 0.000 0.000 0.340 742 Y C 0.267 176.102 175.900 -0.108 0.000 1.006 742 Y CA -0.827 57.141 58.100 -0.220 0.000 1.166 742 Y CB 1.313 39.546 38.460 -0.378 0.000 1.168 742 Y HN 0.135 nan 8.280 nan 0.000 0.502 743 V N 7.258 126.827 119.914 -0.576 0.000 2.364 743 V HA 0.048 4.168 4.120 -0.000 0.000 0.272 743 V C 1.109 176.824 176.094 -0.631 0.000 1.036 743 V CA -0.385 61.699 62.300 -0.360 0.000 0.880 743 V CB 0.857 32.588 31.823 -0.152 0.000 0.991 743 V HN 0.906 nan 8.190 nan 0.000 0.460 744 H N 5.580 124.453 119.070 -0.329 0.000 2.333 744 H HA -0.015 4.541 4.556 -0.000 0.000 0.302 744 H C 1.592 176.819 175.328 -0.169 0.000 1.075 744 H CA 2.003 57.943 56.048 -0.181 0.000 1.348 744 H CB 0.393 30.163 29.762 0.014 0.000 1.393 744 H HN 0.741 nan 8.280 nan 0.000 0.509 745 R N -1.022 119.549 120.500 0.118 0.000 3.870 745 R HA -0.135 4.205 4.340 -0.000 0.000 0.463 745 R C -0.416 175.991 176.300 0.179 0.000 0.790 745 R CA 1.497 57.640 56.100 0.071 0.000 1.576 745 R CB -1.388 28.693 30.300 -0.364 0.000 2.233 745 R HN 0.404 nan 8.270 nan 0.000 0.463 746 D N 0.634 121.244 120.400 0.349 0.000 2.740 746 D HA 0.108 4.748 4.640 -0.000 0.000 0.301 746 D C -0.400 175.927 176.300 0.045 0.000 1.408 746 D CA -0.382 53.736 54.000 0.197 0.000 0.808 746 D CB 0.374 41.235 40.800 0.101 0.000 1.128 746 D HN -0.050 nan 8.370 nan 0.000 0.465 747 L N 2.056 123.254 121.223 -0.041 0.000 2.418 747 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 747 L C -0.397 176.394 176.870 -0.131 0.000 1.135 747 L CA 0.180 54.872 54.840 -0.246 0.000 0.870 747 L CB 0.175 42.178 42.059 -0.093 0.000 1.154 747 L HN 0.133 nan 8.230 nan 0.000 0.462 748 A N 3.998 126.663 122.820 -0.257 0.000 2.605 748 A HA 0.685 5.005 4.320 -0.000 0.000 0.294 748 A C 0.475 177.952 177.584 -0.178 0.000 1.062 748 A CA -0.169 51.646 52.037 -0.369 0.000 0.682 748 A CB 0.463 18.738 19.000 -1.208 0.000 1.278 748 A HN 1.053 nan 8.150 nan 0.000 0.410 749 A N 0.958 123.780 122.820 0.004 0.000 1.978 749 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 749 A C 1.948 179.514 177.584 -0.030 0.000 1.170 749 A CA 2.011 54.060 52.037 0.020 0.000 0.636 749 A CB -0.602 18.465 19.000 0.112 0.000 0.810 749 A HN 1.115 nan 8.150 nan 0.000 0.448 750 R N -0.830 119.623 120.500 -0.078 0.000 2.193 750 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 750 R C 0.320 176.557 176.300 -0.105 0.000 1.110 750 R CA 1.548 57.600 56.100 -0.080 0.000 0.988 750 R CB -0.440 29.792 30.300 -0.113 0.000 0.871 750 R HN 0.332 nan 8.270 nan 0.000 0.458 751 N N 0.470 119.077 118.700 -0.156 0.000 2.235 751 N HA 0.168 4.908 4.740 -0.000 0.000 0.209 751 N C -0.680 174.745 175.510 -0.142 0.000 1.122 751 N CA 0.124 53.086 53.050 -0.146 0.000 0.845 751 N CB 0.609 38.991 38.487 -0.174 0.000 1.004 751 N HN 0.140 nan 8.380 nan 0.000 0.499 752 I N 1.538 122.043 120.570 -0.110 0.000 2.404 752 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 752 I C 0.218 176.290 176.117 -0.076 0.000 0.992 752 I CA -0.599 60.646 61.300 -0.092 0.000 1.149 752 I CB 1.561 39.515 38.000 -0.075 0.000 1.315 752 I HN -0.224 nan 8.210 nan 0.000 0.446 753 L N 6.376 127.550 121.223 -0.082 0.000 2.334 753 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 753 L C -0.366 176.420 176.870 -0.140 0.000 1.020 753 L CA -0.753 54.025 54.840 -0.103 0.000 0.812 753 L CB 2.678 44.678 42.059 -0.097 0.000 1.264 753 L HN 0.464 nan 8.230 nan 0.000 0.439 754 I N 2.054 122.499 120.570 -0.209 0.000 2.533 754 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 754 I C -0.835 175.088 176.117 -0.323 0.000 1.056 754 I CA -0.494 60.636 61.300 -0.282 0.000 1.057 754 I CB 1.753 39.515 38.000 -0.398 0.000 1.240 754 I HN 0.771 nan 8.210 nan 0.000 0.423 755 N N 3.965 122.512 118.700 -0.255 0.000 2.476 755 N HA 0.205 4.945 4.740 -0.000 0.000 0.287 755 N C 0.825 176.218 175.510 -0.194 0.000 1.262 755 N CA 0.056 52.978 53.050 -0.213 0.000 0.980 755 N CB 0.667 39.073 38.487 -0.136 0.000 1.163 755 N HN 0.570 nan 8.380 nan 0.000 0.592 756 S N -0.905 114.730 115.700 -0.108 0.000 2.419 756 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 756 S C 0.557 175.125 174.600 -0.053 0.000 1.019 756 S CA 1.140 59.307 58.200 -0.055 0.000 0.982 756 S CB -0.918 62.290 63.200 0.013 0.000 0.789 756 S HN 0.708 nan 8.310 nan 0.000 0.490 757 N N 1.157 119.816 118.700 -0.068 0.000 2.251 757 N HA 0.489 5.229 4.740 -0.000 0.000 0.217 757 N C -0.237 175.217 175.510 -0.093 0.000 1.124 757 N CA 0.184 53.200 53.050 -0.057 0.000 0.843 757 N CB 0.270 38.733 38.487 -0.041 0.000 1.024 757 N HN 0.224 nan 8.380 nan 0.000 0.501 758 L N -1.345 119.787 121.223 -0.151 0.000 4.560 758 L HA -0.194 4.146 4.340 -0.000 0.000 0.415 758 L C -0.636 176.130 176.870 -0.174 0.000 1.123 758 L CA -0.067 54.648 54.840 -0.208 0.000 0.991 758 L CB -2.107 39.830 42.059 -0.204 0.000 2.127 758 L HN -0.005 nan 8.230 nan 0.000 0.765 759 V N 0.314 120.146 119.914 -0.138 0.000 2.508 759 V HA 0.121 4.241 4.120 -0.000 0.000 0.281 759 V C 0.855 176.878 176.094 -0.117 0.000 1.041 759 V CA -0.055 62.181 62.300 -0.106 0.000 1.016 759 V CB 1.310 33.085 31.823 -0.080 0.000 0.984 759 V HN 0.315 nan 8.190 nan 0.000 0.478 760 C N 6.071 125.315 119.300 -0.093 0.000 2.358 760 C HA 0.624 5.084 4.460 -0.000 0.000 0.342 760 C C 0.263 175.221 174.990 -0.054 0.000 1.234 760 C CA -1.003 57.964 59.018 -0.086 0.000 1.969 760 C CB 0.367 28.063 27.740 -0.073 0.000 2.346 760 C HN 0.862 nan 8.230 nan 0.000 0.525 761 K N 2.043 122.410 120.400 -0.055 0.000 2.468 761 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 761 K C -1.307 175.274 176.600 -0.032 0.000 0.932 761 K CA -0.613 55.658 56.287 -0.027 0.000 0.794 761 K CB 2.041 34.532 32.500 -0.016 0.000 1.241 761 K HN 0.388 nan 8.250 nan 0.000 0.428 762 V N 1.795 121.697 119.914 -0.020 0.000 2.637 762 V HA 0.146 4.266 4.120 -0.000 0.000 0.296 762 V C 0.445 176.531 176.094 -0.013 0.000 1.046 762 V CA 0.200 62.459 62.300 -0.068 0.000 1.066 762 V CB 1.207 32.980 31.823 -0.083 0.000 0.968 762 V HN 0.847 nan 8.190 nan 0.000 0.483 763 S N 1.949 117.555 115.700 -0.157 0.000 2.900 763 S HA 0.550 5.020 4.470 -0.000 0.000 0.320 763 S C -0.435 173.927 174.600 -0.396 0.000 1.130 763 S CA 0.029 58.136 58.200 -0.154 0.000 0.863 763 S CB 1.252 64.428 63.200 -0.041 0.000 1.295 763 S HN 1.025 nan 8.310 nan 0.000 0.596 764 D N -0.395 119.868 120.400 -0.228 0.000 3.026 764 D HA -0.141 4.499 4.640 -0.000 0.000 0.248 764 D C -0.605 175.462 176.300 -0.389 0.000 1.100 764 D CA 0.514 54.402 54.000 -0.186 0.000 0.855 764 D CB -1.609 39.139 40.800 -0.088 0.000 1.011 764 D HN 0.354 nan 8.370 nan 0.000 0.423 765 F N -0.190 119.751 119.950 -0.016 0.000 2.641 765 F HA 0.396 4.923 4.527 -0.000 0.000 0.302 765 F C 2.009 177.784 175.800 -0.043 0.000 1.098 765 F CA 0.252 58.214 58.000 -0.064 0.000 1.318 765 F CB 0.524 39.483 39.000 -0.067 0.000 1.035 765 F HN 0.239 nan 8.300 nan 0.000 0.551 788 I N -1.928 118.788 120.570 0.242 0.000 4.936 788 I HA -0.101 4.069 4.170 -0.000 0.000 0.277 788 I C 1.361 177.486 176.117 0.014 0.000 0.965 788 I CA 0.248 61.596 61.300 0.080 0.000 1.595 788 I CB -0.120 37.882 38.000 0.003 0.000 2.371 788 I HN -0.179 nan 8.210 nan 0.000 0.699 789 R N 0.651 121.149 120.500 -0.005 0.000 2.193 789 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 789 R C 1.476 177.619 176.300 -0.261 0.000 1.110 789 R CA 1.872 57.783 56.100 -0.315 0.000 0.988 789 R CB 0.011 29.886 30.300 -0.710 0.000 0.871 789 R HN 0.489 nan 8.270 nan 0.000 0.458 790 W N 0.104 121.490 121.300 0.143 0.000 3.220 790 W HA 0.195 4.855 4.660 -0.000 0.000 0.328 790 W C -0.117 176.562 176.519 0.267 0.000 1.205 790 W CA -0.160 57.321 57.345 0.227 0.000 1.773 790 W CB 0.473 30.040 29.460 0.178 0.000 1.086 790 W HN -0.139 nan 8.180 nan 0.000 0.622 791 T N 1.435 116.153 114.554 0.274 0.000 2.837 791 T HA 0.189 4.539 4.350 -0.000 0.000 0.285 791 T C 0.608 175.073 174.700 -0.391 0.000 0.984 791 T CA -0.214 61.923 62.100 0.063 0.000 1.049 791 T CB 1.967 70.864 68.868 0.049 0.000 0.947 791 T HN -0.109 nan 8.240 nan 0.000 0.472 792 S N 3.404 118.736 115.700 -0.613 0.000 2.579 792 S HA 0.143 4.613 4.470 -0.000 0.000 0.275 792 S C -1.724 172.318 174.600 -0.931 0.000 1.345 792 S CA -1.007 56.437 58.200 -1.261 0.000 1.031 792 S CB 0.431 63.237 63.200 -0.657 0.000 0.892 792 S HN 0.352 nan 8.310 nan 0.000 0.529 793 P HA -0.181 nan 4.420 nan 0.000 0.215 793 P C 1.676 178.754 177.300 -0.370 0.000 1.153 793 P CA 1.502 64.266 63.100 -0.561 0.000 0.853 793 P CB -0.104 31.324 31.700 -0.453 0.000 0.788 794 E N 0.325 120.314 120.200 -0.352 0.000 2.150 794 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 794 E C 1.874 178.191 176.600 -0.473 0.000 0.985 794 E CA 1.576 57.824 56.400 -0.254 0.000 0.814 794 E CB -1.202 28.388 29.700 -0.184 0.000 0.752 794 E HN 0.147 nan 8.360 nan 0.000 0.466 795 A N 1.589 124.042 122.820 -0.611 0.000 1.930 795 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 795 A C 2.391 179.613 177.584 -0.604 0.000 1.175 795 A CA 1.092 52.581 52.037 -0.914 0.000 0.627 795 A CB -0.572 17.631 19.000 -1.328 0.000 0.815 795 A HN 0.244 nan 8.150 nan 0.000 0.443 796 I N -0.365 119.966 120.570 -0.398 0.000 2.202 796 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 796 I C 2.963 178.996 176.117 -0.139 0.000 1.091 796 I CA 1.021 62.189 61.300 -0.221 0.000 1.368 796 I CB -0.305 37.569 38.000 -0.210 0.000 1.058 796 I HN 0.344 nan 8.210 nan 0.000 0.410 797 A N 0.708 123.458 122.820 -0.117 0.000 1.873 797 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 797 A C 1.602 179.266 177.584 0.132 0.000 1.186 797 A CA 1.927 53.974 52.037 0.018 0.000 0.616 797 A CB -0.547 18.502 19.000 0.081 0.000 0.823 797 A HN 0.715 nan 8.150 nan 0.000 0.442 798 Y N -4.863 115.361 120.300 -0.126 0.000 2.810 798 Y HA 0.565 5.115 4.550 0.000 0.000 0.244 798 Y C 0.257 176.112 175.900 -0.075 0.000 1.092 798 Y CA -0.609 57.442 58.100 -0.081 0.000 1.130 798 Y CB -0.133 38.288 38.460 -0.064 0.000 1.219 798 Y HN 0.203 nan 8.280 nan 0.000 0.616 799 R N 0.144 120.485 120.500 -0.266 0.000 3.525 799 R HA -0.218 4.122 4.340 -0.000 0.000 0.276 799 R C -0.408 175.670 176.300 -0.369 0.000 1.116 799 R CA 0.970 56.938 56.100 -0.221 0.000 0.745 799 R CB -1.139 29.217 30.300 0.094 0.000 1.185 799 R HN 0.317 nan 8.270 nan 0.000 0.454 800 K N 1.463 121.397 120.400 -0.776 0.000 2.127 800 K HA 0.187 4.507 4.320 -0.000 0.000 0.261 800 K C -0.967 175.328 176.600 -0.508 0.000 1.129 800 K CA 0.121 56.005 56.287 -0.671 0.000 0.993 800 K CB -0.100 31.808 32.500 -0.986 0.000 1.410 800 K HN 0.053 nan 8.250 nan 0.000 0.380 801 F N 2.323 122.167 119.950 -0.177 0.000 2.405 801 F HA 0.351 4.878 4.527 -0.000 0.000 0.355 801 F C 0.952 176.709 175.800 -0.072 0.000 1.121 801 F CA -0.101 57.836 58.000 -0.105 0.000 1.112 801 F CB 1.411 40.360 39.000 -0.086 0.000 1.126 801 F HN 0.468 nan 8.300 nan 0.000 0.481 802 T N -1.719 112.901 114.554 0.109 0.000 2.778 802 T HA 0.280 4.630 4.350 -0.000 0.000 0.293 802 T C 0.740 175.505 174.700 0.108 0.000 1.144 802 T CA -0.701 61.446 62.100 0.077 0.000 1.010 802 T CB 1.404 70.292 68.868 0.033 0.000 1.325 802 T HN 0.204 nan 8.240 nan 0.000 0.515 803 S N 0.086 115.848 115.700 0.104 0.000 2.419 803 S HA -0.015 4.455 4.470 -0.000 0.000 0.233 803 S C 2.332 177.011 174.600 0.131 0.000 1.016 803 S CA 1.207 59.506 58.200 0.164 0.000 0.974 803 S CB -0.902 62.400 63.200 0.171 0.000 0.786 803 S HN 0.889 nan 8.310 nan 0.000 0.492 804 A N 1.608 124.465 122.820 0.063 0.000 2.015 804 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 804 A C 2.290 179.937 177.584 0.104 0.000 1.163 804 A CA 1.717 53.774 52.037 0.034 0.000 0.646 804 A CB -0.704 18.310 19.000 0.023 0.000 0.806 804 A HN 0.615 nan 8.150 nan 0.000 0.448 805 S N -0.112 115.654 115.700 0.110 0.000 2.428 805 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 805 S C 1.299 176.067 174.600 0.280 0.000 1.014 805 S CA 1.152 59.437 58.200 0.142 0.000 0.957 805 S CB -0.345 62.856 63.200 0.001 0.000 0.784 805 S HN 0.468 nan 8.310 nan 0.000 0.499 806 D N 1.613 122.188 120.400 0.292 0.000 2.178 806 D HA 0.012 4.652 4.640 -0.000 0.000 0.202 806 D C 2.032 178.602 176.300 0.450 0.000 0.974 806 D CA 0.659 54.900 54.000 0.403 0.000 0.841 806 D CB -0.393 40.684 40.800 0.463 0.000 0.953 806 D HN 0.301 nan 8.370 nan 0.000 0.478 807 V N 0.820 120.832 119.914 0.163 0.000 2.343 807 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 807 V C 2.168 178.382 176.094 0.200 0.000 1.051 807 V CA 1.176 63.410 62.300 -0.109 0.000 1.036 807 V CB -0.413 31.165 31.823 -0.408 0.000 0.654 807 V HN 0.401 nan 8.190 nan 0.000 0.451 808 W N 1.116 122.496 121.300 0.134 0.000 2.318 808 W HA -0.243 4.417 4.660 0.000 0.000 0.313 808 W C 2.528 179.263 176.519 0.359 0.000 1.221 808 W CA 2.314 59.818 57.345 0.264 0.000 1.266 808 W CB -0.619 28.959 29.460 0.196 0.000 1.150 808 W HN 0.331 nan 8.180 nan 0.000 0.496 809 S N -0.169 115.916 115.700 0.641 0.000 2.370 809 S HA -0.278 4.192 4.470 -0.000 0.000 0.226 809 S C 1.497 176.360 174.600 0.437 0.000 1.033 809 S CA 1.714 60.255 58.200 0.568 0.000 1.011 809 S CB -1.147 62.342 63.200 0.482 0.000 0.852 809 S HN 0.430 nan 8.310 nan 0.000 0.457 810 Y N 2.463 122.947 120.300 0.306 0.000 2.165 810 Y HA -0.116 4.434 4.550 -0.000 0.000 0.286 810 Y C 2.385 178.363 175.900 0.131 0.000 1.155 810 Y CA 1.271 59.514 58.100 0.237 0.000 1.164 810 Y CB -0.951 37.701 38.460 0.319 0.000 0.978 810 Y HN 0.228 nan 8.280 nan 0.000 0.513 811 G N 0.833 109.690 108.800 0.095 0.000 2.440 811 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 811 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 811 G C 1.554 176.528 174.900 0.123 0.000 1.154 811 G CA 1.323 46.292 45.100 -0.218 0.000 0.767 811 G HN 0.406 nan 8.290 nan 0.000 0.552 812 I N 0.895 121.711 120.570 0.410 0.000 2.226 812 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 812 I C 2.976 179.271 176.117 0.295 0.000 1.100 812 I CA 0.678 62.194 61.300 0.360 0.000 1.374 812 I CB -1.230 36.882 38.000 0.187 0.000 1.057 812 I HN 0.040 nan 8.210 nan 0.000 0.413 813 V N 1.007 121.032 119.914 0.186 0.000 2.332 813 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 813 V C 2.580 178.627 176.094 -0.077 0.000 1.055 813 V CA 1.420 63.755 62.300 0.058 0.000 1.038 813 V CB -0.730 31.036 31.823 -0.094 0.000 0.651 813 V HN 0.319 nan 8.190 nan 0.000 0.450 814 L N -0.507 120.569 121.223 -0.245 0.000 2.042 814 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 814 L C 2.051 178.915 176.870 -0.009 0.000 1.076 814 L CA 2.202 56.916 54.840 -0.209 0.000 0.749 814 L CB -0.907 40.991 42.059 -0.268 0.000 0.893 814 L HN 0.530 nan 8.230 nan 0.000 0.432 815 W N 0.776 122.045 121.300 -0.050 0.000 2.358 815 W HA -0.183 4.477 4.660 0.000 0.000 0.303 815 W C 2.393 178.912 176.519 -0.000 0.000 1.208 815 W CA 2.068 59.433 57.345 0.033 0.000 1.274 815 W CB -0.025 29.530 29.460 0.159 0.000 1.138 815 W HN 0.251 nan 8.180 nan 0.000 0.515 816 E N -0.414 119.949 120.200 0.271 0.000 2.058 816 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 816 E C 2.077 178.634 176.600 -0.072 0.000 0.997 816 E CA 1.961 58.439 56.400 0.131 0.000 0.801 816 E CB -0.616 29.239 29.700 0.258 0.000 0.746 816 E HN 0.165 nan 8.360 nan 0.000 0.450 817 V N 1.290 121.152 119.914 -0.087 0.000 2.261 817 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 817 V C 2.235 178.149 176.094 -0.301 0.000 1.047 817 V CA 1.454 63.651 62.300 -0.172 0.000 1.015 817 V CB -0.321 31.415 31.823 -0.146 0.000 0.642 817 V HN 0.338 nan 8.190 nan 0.000 0.446 818 M N 0.808 120.254 119.600 -0.258 0.000 2.460 818 M HA -0.044 4.435 4.480 -0.000 0.000 0.263 818 M C 2.000 178.140 176.300 -0.267 0.000 1.071 818 M CA 1.647 56.794 55.300 -0.255 0.000 1.096 818 M CB -1.386 31.107 32.600 -0.178 0.000 1.408 818 M HN 0.620 nan 8.290 nan 0.000 0.463 819 S N -2.046 113.419 115.700 -0.391 0.000 2.572 819 S HA 0.091 4.561 4.470 -0.000 0.000 0.228 819 S C 0.160 174.735 174.600 -0.042 0.000 0.963 819 S CA -0.626 57.361 58.200 -0.355 0.000 0.939 819 S CB -0.698 61.942 63.200 -0.934 0.000 0.804 819 S HN 0.454 nan 8.310 nan 0.000 0.480 820 Y N 1.236 121.469 120.300 -0.111 0.000 3.305 820 Y HA -0.200 4.350 4.550 -0.000 0.000 0.212 820 Y C 1.380 177.280 175.900 0.001 0.000 1.248 820 Y CA 0.780 58.869 58.100 -0.018 0.000 1.359 820 Y CB -1.822 36.629 38.460 -0.015 0.000 1.407 820 Y HN 0.750 nan 8.280 nan 0.000 0.572 821 G N -0.447 108.396 108.800 0.073 0.000 2.136 821 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 821 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 821 G C 0.111 175.095 174.900 0.140 0.000 0.989 821 G CA 0.084 45.256 45.100 0.121 0.000 0.682 821 G HN 0.560 nan 8.290 nan 0.000 0.522 822 E N -0.139 120.118 120.200 0.095 0.000 2.437 822 E HA 0.161 4.511 4.350 -0.000 0.000 0.263 822 E C 0.933 177.699 176.600 0.277 0.000 1.030 822 E CA -0.238 56.268 56.400 0.177 0.000 0.934 822 E CB 0.549 30.339 29.700 0.150 0.000 0.943 822 E HN 0.421 nan 8.360 nan 0.000 0.444 823 R N 3.585 124.235 120.500 0.249 0.000 2.347 823 R HA 0.125 4.465 4.340 -0.000 0.000 0.304 823 R C -2.320 173.907 176.300 -0.121 0.000 1.072 823 R CA -1.579 54.614 56.100 0.154 0.000 0.980 823 R CB 0.345 30.736 30.300 0.152 0.000 0.986 823 R HN 0.152 nan 8.270 nan 0.000 0.448 824 P HA -0.049 nan 4.420 nan 0.000 0.263 824 P C -1.057 175.706 177.300 -0.896 0.000 1.195 824 P CA 0.451 62.981 63.100 -0.949 0.000 0.762 824 P CB 0.070 31.198 31.700 -0.954 0.000 0.799 825 Y N 0.692 120.171 120.300 -1.370 0.000 4.604 825 Y HA -0.337 4.213 4.550 0.000 0.000 0.230 825 Y C 1.250 176.899 175.900 -0.418 0.000 1.066 825 Y CA 0.948 58.450 58.100 -0.997 0.000 1.990 825 Y CB -2.914 35.216 38.460 -0.550 0.000 1.619 825 Y HN 0.464 nan 8.280 nan 0.000 0.649 826 W N -1.121 120.181 121.300 0.004 0.000 2.047 826 W HA -0.385 4.275 4.660 -0.000 0.000 0.283 826 W C 1.318 177.867 176.519 0.051 0.000 1.201 826 W CA 1.339 58.717 57.345 0.054 0.000 1.140 826 W CB -1.290 28.202 29.460 0.054 0.000 0.885 826 W HN 0.167 nan 8.180 nan 0.000 0.538 827 E N 0.987 121.375 120.200 0.313 0.000 2.496 827 E HA 0.255 4.605 4.350 -0.000 0.000 0.202 827 E C 0.638 177.319 176.600 0.134 0.000 1.021 827 E CA -0.081 56.422 56.400 0.172 0.000 1.015 827 E CB -0.287 29.497 29.700 0.140 0.000 1.102 827 E HN 0.208 nan 8.360 nan 0.000 0.452 828 M N 1.007 120.705 119.600 0.163 0.000 2.246 828 M HA -0.060 4.420 4.480 -0.000 0.000 0.327 828 M C 0.935 177.254 176.300 0.032 0.000 1.090 828 M CA 0.574 55.934 55.300 0.101 0.000 1.087 828 M CB 0.280 32.948 32.600 0.113 0.000 1.587 828 M HN -0.111 nan 8.290 nan 0.000 0.444 829 S N 1.785 117.491 115.700 0.010 0.000 2.552 829 S HA -0.016 4.454 4.470 -0.000 0.000 0.289 829 S C 1.074 175.648 174.600 -0.044 0.000 1.304 829 S CA -0.492 57.702 58.200 -0.011 0.000 1.063 829 S CB 0.273 63.464 63.200 -0.015 0.000 0.848 829 S HN 0.671 nan 8.310 nan 0.000 0.499 830 N N 3.441 122.115 118.700 -0.044 0.000 2.149 830 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 830 N C 1.742 177.195 175.510 -0.096 0.000 1.019 830 N CA 1.524 54.528 53.050 -0.076 0.000 0.857 830 N CB -0.251 38.209 38.487 -0.046 0.000 0.997 830 N HN 0.685 nan 8.380 nan 0.000 0.426 831 Q N -0.014 119.745 119.800 -0.068 0.000 2.170 831 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 831 Q C 0.851 176.800 176.000 -0.085 0.000 0.976 831 Q CA 1.049 56.810 55.803 -0.069 0.000 0.858 831 Q CB 0.026 28.736 28.738 -0.046 0.000 0.907 831 Q HN 0.423 nan 8.270 nan 0.000 0.433 832 D N -0.359 119.990 120.400 -0.085 0.000 2.162 832 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 832 D C 1.966 178.179 176.300 -0.146 0.000 0.967 832 D CA 0.686 54.630 54.000 -0.094 0.000 0.840 832 D CB 0.117 40.876 40.800 -0.067 0.000 0.972 832 D HN 0.053 nan 8.370 nan 0.000 0.482 833 V N 1.535 121.324 119.914 -0.208 0.000 2.287 833 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 833 V C 2.547 178.429 176.094 -0.354 0.000 1.053 833 V CA 1.175 63.231 62.300 -0.407 0.000 1.027 833 V CB -0.356 31.131 31.823 -0.561 0.000 0.646 833 V HN 0.169 nan 8.190 nan 0.000 0.447 834 I N -0.213 120.211 120.570 -0.244 0.000 2.142 834 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 834 I C 2.590 178.624 176.117 -0.137 0.000 1.078 834 I CA 1.819 63.003 61.300 -0.193 0.000 1.343 834 I CB -0.361 37.554 38.000 -0.143 0.000 1.046 834 I HN 0.232 nan 8.210 nan 0.000 0.405 835 K N 1.357 121.695 120.400 -0.105 0.000 2.057 835 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 835 K C 2.060 178.644 176.600 -0.027 0.000 1.050 835 K CA 1.569 57.820 56.287 -0.060 0.000 0.935 835 K CB -0.351 32.118 32.500 -0.051 0.000 0.715 835 K HN 0.272 nan 8.250 nan 0.000 0.439 836 A N 0.088 122.877 122.820 -0.051 0.000 1.877 836 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 836 A C 2.312 179.970 177.584 0.124 0.000 1.186 836 A CA 1.940 53.984 52.037 0.012 0.000 0.620 836 A CB -0.900 18.056 19.000 -0.074 0.000 0.822 836 A HN 0.122 nan 8.150 nan 0.000 0.443 837 V N 0.608 120.532 119.914 0.017 0.000 2.343 837 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 837 V C 2.364 178.497 176.094 0.065 0.000 1.051 837 V CA 2.524 64.859 62.300 0.058 0.000 1.036 837 V CB -0.867 30.942 31.823 -0.023 0.000 0.654 837 V HN 0.733 nan 8.190 nan 0.000 0.451 838 D N 0.220 120.623 120.400 0.004 0.000 2.149 838 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 838 D C 2.076 178.404 176.300 0.046 0.000 0.990 838 D CA 1.370 55.372 54.000 0.003 0.000 0.839 838 D CB -0.132 40.652 40.800 -0.028 0.000 0.948 838 D HN 0.547 nan 8.370 nan 0.000 0.460 839 E N -1.261 118.994 120.200 0.092 0.000 2.472 839 E HA 0.085 4.435 4.350 -0.000 0.000 0.200 839 E C 1.300 177.952 176.600 0.087 0.000 1.046 839 E CA 0.541 57.017 56.400 0.125 0.000 0.871 839 E CB 0.102 29.944 29.700 0.236 0.000 0.806 839 E HN 0.465 nan 8.360 nan 0.000 0.533 840 G N 0.260 109.112 108.800 0.086 0.000 2.184 840 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 840 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 840 G C -0.186 174.695 174.900 -0.033 0.000 0.995 840 G CA -0.399 44.708 45.100 0.012 0.000 0.651 840 G HN 0.201 nan 8.290 nan 0.000 0.511 841 Y N 1.456 121.787 120.300 0.051 0.000 2.397 841 Y HA 0.656 5.205 4.550 -0.000 0.000 0.335 841 Y C 1.239 177.161 175.900 0.035 0.000 1.213 841 Y CA 0.047 58.180 58.100 0.054 0.000 1.391 841 Y CB 0.620 39.112 38.460 0.053 0.000 1.293 841 Y HN 0.074 nan 8.280 nan 0.000 0.557 842 R N 1.967 122.566 120.500 0.165 0.000 2.808 842 R HA 0.437 4.777 4.340 -0.000 0.000 0.272 842 R C -1.202 175.063 176.300 -0.059 0.000 0.995 842 R CA -1.325 54.757 56.100 -0.029 0.000 0.917 842 R CB 1.398 31.739 30.300 0.069 0.000 1.217 842 R HN 0.663 nan 8.270 nan 0.000 0.471 843 L N 3.776 124.719 121.223 -0.466 0.000 2.514 843 L HA 0.115 4.455 4.340 -0.000 0.000 0.280 843 L C -1.615 175.369 176.870 0.190 0.000 1.223 843 L CA -0.988 53.562 54.840 -0.483 0.000 0.864 843 L CB 0.106 41.309 42.059 -1.426 0.000 1.118 843 L HN 0.240 nan 8.230 nan 0.000 0.494 844 P HA 0.223 nan 4.420 nan 0.000 0.276 844 P C -2.673 174.762 177.300 0.225 0.000 1.252 844 P CA -1.970 61.313 63.100 0.304 0.000 0.802 844 P CB 0.011 31.878 31.700 0.280 0.000 1.035 845 P HA 0.194 nan 4.420 nan 0.000 0.267 845 P C -2.368 174.866 177.300 -0.110 0.000 1.205 845 P CA -1.069 61.687 63.100 -0.573 0.000 0.765 845 P CB -1.185 30.023 31.700 -0.820 0.000 0.828 846 P HA 0.096 nan 4.420 nan 0.000 0.269 846 P C 0.436 177.680 177.300 -0.093 0.000 1.217 846 P CA -0.093 62.907 63.100 -0.166 0.000 0.783 846 P CB 0.302 31.802 31.700 -0.334 0.000 0.898 847 M N 2.504 122.068 119.600 -0.059 0.000 2.260 847 M HA -0.071 4.409 4.480 -0.000 0.000 0.348 847 M C -0.083 176.203 176.300 -0.024 0.000 1.342 847 M CA 1.047 56.326 55.300 -0.034 0.000 1.040 847 M CB -0.366 32.220 32.600 -0.023 0.000 1.810 847 M HN 0.422 nan 8.290 nan 0.000 0.453 848 D N 1.769 122.156 120.400 -0.022 0.000 2.945 848 D HA -0.186 4.454 4.640 -0.000 0.000 0.225 848 D C -0.311 175.986 176.300 -0.005 0.000 1.158 848 D CA 0.529 54.524 54.000 -0.008 0.000 0.805 848 D CB -1.938 38.865 40.800 0.005 0.000 1.098 848 D HN 0.696 nan 8.370 nan 0.000 0.426 849 C N 1.398 120.684 119.300 -0.024 0.000 2.576 849 C HA 0.302 4.762 4.460 -0.000 0.000 0.401 849 C C -1.836 173.160 174.990 0.011 0.000 1.314 849 C CA -1.396 57.614 59.018 -0.013 0.000 1.855 849 C CB -0.107 27.614 27.740 -0.031 0.000 2.537 849 C HN 0.048 nan 8.230 nan 0.000 0.578 850 P HA 0.070 nan 4.420 nan 0.000 0.264 850 P C 0.295 177.628 177.300 0.056 0.000 1.183 850 P CA 0.633 63.752 63.100 0.031 0.000 0.763 850 P CB 0.514 32.229 31.700 0.024 0.000 0.807 851 A N 4.521 127.375 122.820 0.056 0.000 1.948 851 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 851 A C 2.146 179.772 177.584 0.069 0.000 1.177 851 A CA 2.298 54.385 52.037 0.082 0.000 0.636 851 A CB -1.590 17.445 19.000 0.059 0.000 0.815 851 A HN 0.557 nan 8.150 nan 0.000 0.449 852 A N -0.520 122.321 122.820 0.036 0.000 1.933 852 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 852 A C 2.159 179.743 177.584 -0.000 0.000 1.175 852 A CA 1.556 53.600 52.037 0.011 0.000 0.628 852 A CB -0.497 18.507 19.000 0.006 0.000 0.814 852 A HN 0.495 nan 8.150 nan 0.000 0.444 853 L N -2.682 118.553 121.223 0.020 0.000 2.131 853 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 853 L C 2.549 179.426 176.870 0.012 0.000 1.087 853 L CA 1.153 55.996 54.840 0.006 0.000 0.767 853 L CB -0.574 41.493 42.059 0.013 0.000 0.917 853 L HN 0.499 nan 8.230 nan 0.000 0.441 854 Y N 1.239 121.502 120.300 -0.061 0.000 2.181 854 Y HA -0.314 4.236 4.550 -0.000 0.000 0.288 854 Y C 2.756 178.590 175.900 -0.110 0.000 1.146 854 Y CA 1.839 59.901 58.100 -0.063 0.000 1.164 854 Y CB -0.271 38.192 38.460 0.005 0.000 0.982 854 Y HN 0.150 nan 8.280 nan 0.000 0.515 855 Q N 0.151 119.872 119.800 -0.131 0.000 2.096 855 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 855 Q C 2.180 178.016 176.000 -0.273 0.000 0.982 855 Q CA 1.963 57.639 55.803 -0.211 0.000 0.850 855 Q CB -0.821 27.862 28.738 -0.092 0.000 0.901 855 Q HN 0.529 nan 8.270 nan 0.000 0.422 856 L N -0.436 120.656 121.223 -0.219 0.000 2.046 856 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 856 L C 2.035 178.654 176.870 -0.418 0.000 1.077 856 L CA 1.860 56.560 54.840 -0.232 0.000 0.747 856 L CB -0.489 41.494 42.059 -0.127 0.000 0.896 856 L HN 0.370 nan 8.230 nan 0.000 0.432 857 M N -1.319 117.929 119.600 -0.587 0.000 2.065 857 M HA -0.263 4.217 4.480 -0.000 0.000 0.259 857 M C 2.201 177.667 176.300 -1.391 0.000 1.069 857 M CA 1.940 56.528 55.300 -1.186 0.000 1.110 857 M CB -0.587 31.268 32.600 -1.242 0.000 1.328 857 M HN 0.250 nan 8.290 nan 0.000 0.405 858 L N -0.136 120.552 121.223 -0.892 0.000 2.079 858 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 858 L C 1.979 178.647 176.870 -0.337 0.000 1.081 858 L CA 1.028 55.577 54.840 -0.486 0.000 0.752 858 L CB -0.968 40.854 42.059 -0.394 0.000 0.896 858 L HN 0.318 nan 8.230 nan 0.000 0.433 859 D N -0.446 119.746 120.400 -0.346 0.000 2.117 859 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 859 D C 2.253 178.417 176.300 -0.226 0.000 0.982 859 D CA 1.221 55.087 54.000 -0.223 0.000 0.828 859 D CB -0.366 40.320 40.800 -0.189 0.000 0.967 859 D HN 0.356 nan 8.370 nan 0.000 0.464 860 C N 0.265 119.340 119.300 -0.376 0.000 2.419 860 C HA -0.115 4.345 4.460 -0.000 0.000 0.281 860 C C 1.533 176.375 174.990 -0.247 0.000 1.336 860 C CA -0.055 58.763 59.018 -0.332 0.000 1.770 860 C CB -0.938 26.539 27.740 -0.437 0.000 1.929 860 C HN 0.434 nan 8.230 nan 0.000 0.509 861 W N 0.988 122.022 121.300 -0.442 0.000 3.194 861 W HA 0.311 4.971 4.660 0.000 0.000 0.408 861 W C 0.500 176.928 176.519 -0.151 0.000 1.072 861 W CA -0.824 56.053 57.345 -0.780 0.000 1.953 861 W CB -1.335 27.543 29.460 -0.970 0.000 1.091 861 W HN 0.483 nan 8.180 nan 0.000 0.699 862 Q N 0.920 120.820 119.800 0.168 0.000 2.337 862 Q HA -0.024 4.316 4.340 -0.000 0.000 0.270 862 Q C 1.765 177.945 176.000 0.300 0.000 1.002 862 Q CA 0.362 56.273 55.803 0.179 0.000 0.888 862 Q CB 1.404 30.191 28.738 0.081 0.000 1.222 862 Q HN 0.084 nan 8.270 nan 0.000 0.400 863 K N 2.052 122.594 120.400 0.237 0.000 2.044 863 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 863 K C 0.347 177.021 176.600 0.123 0.000 1.049 863 K CA 1.344 57.745 56.287 0.190 0.000 0.927 863 K CB 0.163 32.731 32.500 0.113 0.000 0.713 863 K HN 0.595 nan 8.250 nan 0.000 0.443 864 D N 0.734 121.191 120.400 0.096 0.000 2.336 864 D HA -0.021 4.619 4.640 -0.000 0.000 0.249 864 D C 0.989 177.334 176.300 0.074 0.000 1.213 864 D CA -0.131 53.908 54.000 0.065 0.000 0.870 864 D CB 0.763 41.590 40.800 0.044 0.000 1.076 864 D HN 0.244 nan 8.370 nan 0.000 0.483 865 R N 3.332 123.871 120.500 0.065 0.000 2.159 865 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 865 R C 0.849 177.172 176.300 0.037 0.000 1.131 865 R CA 1.175 57.312 56.100 0.062 0.000 0.982 865 R CB -0.646 29.674 30.300 0.034 0.000 0.868 865 R HN 0.383 nan 8.270 nan 0.000 0.453 866 N N 0.714 119.431 118.700 0.028 0.000 2.381 866 N HA -0.069 4.670 4.740 -0.000 0.000 0.182 866 N C 0.822 176.337 175.510 0.008 0.000 1.025 866 N CA 0.910 53.969 53.050 0.015 0.000 0.888 866 N CB -0.037 38.459 38.487 0.015 0.000 0.965 866 N HN 0.321 nan 8.380 nan 0.000 0.438 867 N N 0.533 119.242 118.700 0.015 0.000 2.412 867 N HA 0.044 4.784 4.740 -0.000 0.000 0.184 867 N C -0.179 175.325 175.510 -0.010 0.000 1.101 867 N CA 0.249 53.302 53.050 0.004 0.000 0.881 867 N CB 0.341 38.835 38.487 0.012 0.000 0.969 867 N HN 0.221 nan 8.380 nan 0.000 0.459 868 R N 1.484 121.980 120.500 -0.006 0.000 2.594 868 R HA 0.209 4.549 4.340 -0.000 0.000 0.272 868 R C -2.060 174.191 176.300 -0.083 0.000 1.074 868 R CA -1.171 54.906 56.100 -0.039 0.000 1.105 868 R CB 0.018 30.311 30.300 -0.011 0.000 1.008 868 R HN 0.070 nan 8.270 nan 0.000 0.472 869 P HA 0.040 nan 4.420 nan 0.000 0.272 869 P C -0.919 176.259 177.300 -0.203 0.000 1.223 869 P CA -0.134 62.881 63.100 -0.142 0.000 0.784 869 P CB 0.634 32.242 31.700 -0.154 0.000 0.923 870 K N 1.155 121.460 120.400 -0.159 0.000 2.126 870 K HA 0.187 4.507 4.320 -0.000 0.000 0.257 870 K C 1.259 177.738 176.600 -0.201 0.000 1.007 870 K CA -0.441 55.746 56.287 -0.167 0.000 0.928 870 K CB -0.163 32.303 32.500 -0.056 0.000 1.013 870 K HN 0.321 nan 8.250 nan 0.000 0.473 871 F N 0.985 120.879 119.950 -0.093 0.000 2.202 871 F HA -0.182 4.345 4.527 0.000 0.000 0.301 871 F C 2.373 178.098 175.800 -0.126 0.000 1.082 871 F CA 1.465 59.374 58.000 -0.152 0.000 1.313 871 F CB -0.158 38.753 39.000 -0.148 0.000 1.024 871 F HN 0.726 nan 8.300 nan 0.000 0.495 872 E N 0.010 120.262 120.200 0.087 0.000 2.110 872 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 872 E C 2.062 178.664 176.600 0.004 0.000 0.988 872 E CA 1.328 57.752 56.400 0.041 0.000 0.804 872 E CB -0.065 29.655 29.700 0.033 0.000 0.745 872 E HN 0.524 nan 8.360 nan 0.000 0.458 873 Q N 0.072 119.857 119.800 -0.024 0.000 2.079 873 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 873 Q C 2.332 178.299 176.000 -0.055 0.000 0.974 873 Q CA 1.313 57.091 55.803 -0.042 0.000 0.840 873 Q CB -0.030 28.673 28.738 -0.060 0.000 0.898 873 Q HN 0.405 nan 8.270 nan 0.000 0.430 874 I N 0.097 120.616 120.570 -0.085 0.000 2.179 874 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 874 I C 2.207 178.291 176.117 -0.054 0.000 1.088 874 I CA 0.911 62.149 61.300 -0.103 0.000 1.357 874 I CB -0.343 37.523 38.000 -0.224 0.000 1.051 874 I HN 0.041 nan 8.210 nan 0.000 0.409 875 V N 0.003 119.898 119.914 -0.033 0.000 2.287 875 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 875 V C 2.613 178.706 176.094 -0.003 0.000 1.053 875 V CA 2.309 64.604 62.300 -0.008 0.000 1.027 875 V CB -0.752 31.076 31.823 0.008 0.000 0.646 875 V HN 0.475 nan 8.190 nan 0.000 0.447 876 S N -0.466 115.231 115.700 -0.006 0.000 2.368 876 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 876 S C 1.928 176.523 174.600 -0.007 0.000 1.030 876 S CA 1.792 59.989 58.200 -0.005 0.000 0.999 876 S CB -0.390 62.806 63.200 -0.007 0.000 0.844 876 S HN 0.505 nan 8.310 nan 0.000 0.459 877 I N 1.160 121.722 120.570 -0.015 0.000 2.163 877 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 877 I C 2.205 178.320 176.117 -0.003 0.000 1.085 877 I CA 1.268 62.559 61.300 -0.014 0.000 1.347 877 I CB -0.322 37.663 38.000 -0.026 0.000 1.044 877 I HN 0.318 nan 8.210 nan 0.000 0.408 878 L N -0.089 121.137 121.223 0.005 0.000 2.093 878 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 878 L C 2.111 178.987 176.870 0.011 0.000 1.085 878 L CA 1.067 55.917 54.840 0.016 0.000 0.755 878 L CB -0.699 41.381 42.059 0.034 0.000 0.904 878 L HN 0.230 nan 8.230 nan 0.000 0.435 879 D N 0.369 120.774 120.400 0.008 0.000 2.144 879 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 879 D C 2.198 178.501 176.300 0.004 0.000 0.984 879 D CA 1.167 55.170 54.000 0.006 0.000 0.834 879 D CB -0.000 40.803 40.800 0.005 0.000 0.955 879 D HN 0.226 nan 8.370 nan 0.000 0.465 880 K N 0.010 120.411 120.400 0.002 0.000 2.057 880 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 880 K C 2.259 178.860 176.600 0.002 0.000 1.049 880 K CA 0.516 56.803 56.287 0.001 0.000 0.931 880 K CB -0.078 32.421 32.500 -0.002 0.000 0.714 880 K HN 0.136 nan 8.250 nan 0.000 0.440 881 L N 0.620 121.845 121.223 0.004 0.000 2.093 881 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 881 L C 2.246 179.120 176.870 0.007 0.000 1.085 881 L CA 1.037 55.880 54.840 0.006 0.000 0.755 881 L CB -0.339 41.724 42.059 0.007 0.000 0.904 881 L HN 0.176 nan 8.230 nan 0.000 0.435 882 I N -0.819 119.755 120.570 0.007 0.000 2.252 882 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 882 I C 2.827 178.947 176.117 0.005 0.000 1.102 882 I CA 1.122 62.426 61.300 0.006 0.000 1.385 882 I CB -0.290 37.713 38.000 0.005 0.000 1.064 882 I HN 0.186 nan 8.210 nan 0.000 0.414 883 R N 0.522 121.025 120.500 0.004 0.000 2.092 883 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 883 R C 0.725 177.027 176.300 0.004 0.000 1.119 883 R CA 1.064 57.166 56.100 0.003 0.000 0.970 883 R CB -0.176 30.126 30.300 0.003 0.000 0.864 883 R HN 0.212 nan 8.270 nan 0.000 0.440 884 N N 0.259 118.961 118.700 0.004 0.000 2.918 884 N HA 0.123 4.863 4.740 -0.000 0.000 0.270 884 N C -2.091 173.423 175.510 0.006 0.000 1.536 884 N CA -1.956 51.097 53.050 0.005 0.000 0.877 884 N CB 1.200 39.689 38.487 0.004 0.000 1.190 884 N HN -0.095 nan 8.380 nan 0.000 0.492 885 P HA -0.034 nan 4.420 nan 0.000 0.222 885 P C 1.360 178.666 177.300 0.010 0.000 1.147 885 P CA 0.762 63.868 63.100 0.010 0.000 0.790 885 P CB 0.091 31.797 31.700 0.011 0.000 0.780 886 G N 0.176 108.982 108.800 0.009 0.000 2.462 886 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 886 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 886 G C 1.699 176.605 174.900 0.009 0.000 1.121 886 G CA 0.698 45.803 45.100 0.009 0.000 0.758 886 G HN 0.228 nan 8.290 nan 0.000 0.559 887 S N 0.319 116.024 115.700 0.008 0.000 2.399 887 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 887 S C 2.136 176.742 174.600 0.011 0.000 1.022 887 S CA 0.659 58.864 58.200 0.008 0.000 0.983 887 S CB -0.176 63.028 63.200 0.006 0.000 0.803 887 S HN 0.364 nan 8.310 nan 0.000 0.480 888 L N 0.859 122.089 121.223 0.012 0.000 2.465 888 L HA -0.000 4.340 4.340 -0.000 0.000 0.224 888 L C 2.013 178.892 176.870 0.016 0.000 1.145 888 L CA 0.815 55.664 54.840 0.015 0.000 0.834 888 L CB -0.354 41.715 42.059 0.016 0.000 0.944 888 L HN 0.213 nan 8.230 nan 0.000 0.451 889 K N 0.376 120.784 120.400 0.014 0.000 2.365 889 K HA 0.065 4.385 4.320 -0.000 0.000 0.199 889 K C 0.576 177.184 176.600 0.013 0.000 1.045 889 K CA 0.454 56.749 56.287 0.013 0.000 0.962 889 K CB 0.080 32.587 32.500 0.011 0.000 0.759 889 K HN 0.264 nan 8.250 nan 0.000 0.469 890 I N 3.096 123.675 120.570 0.014 0.000 2.421 890 I HA 0.006 4.176 4.170 -0.000 0.000 0.291 890 I C -0.098 176.030 176.117 0.019 0.000 1.089 890 I CA -0.209 61.100 61.300 0.015 0.000 1.354 890 I CB 0.284 38.294 38.000 0.016 0.000 1.413 890 I HN -0.060 nan 8.210 nan 0.000 0.513 891 I N 5.663 126.242 120.570 0.016 0.000 2.488 891 I HA 0.261 4.431 4.170 -0.000 0.000 0.299 891 I C 1.004 177.131 176.117 0.016 0.000 0.984 891 I CA -0.347 60.962 61.300 0.014 0.000 1.250 891 I CB 1.268 39.272 38.000 0.006 0.000 1.389 891 I HN 0.481 nan 8.210 nan 0.000 0.488 900 N N 0.624 119.185 118.700 -0.232 0.000 2.310 900 N HA 0.520 5.260 4.740 -0.000 0.000 0.292 900 N C -1.483 174.156 175.510 0.214 0.000 1.049 900 N CA -0.480 52.573 53.050 0.005 0.000 0.849 900 N CB 1.850 40.339 38.487 0.003 0.000 1.532 900 N HN 0.539 nan 8.380 nan 0.000 0.479 901 L N 2.542 123.908 121.223 0.239 0.000 2.418 901 L HA 0.455 4.795 4.340 -0.000 0.000 0.265 901 L C 0.040 177.137 176.870 0.379 0.000 1.143 901 L CA -0.600 54.422 54.840 0.304 0.000 0.809 901 L CB 0.910 43.133 42.059 0.274 0.000 1.124 901 L HN 0.352 nan 8.230 nan 0.000 0.456 902 L N 3.035 124.468 121.223 0.350 0.000 2.322 902 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 902 L C -0.392 176.540 176.870 0.102 0.000 1.014 902 L CA -0.921 54.073 54.840 0.257 0.000 0.815 902 L CB 1.904 44.096 42.059 0.221 0.000 1.247 902 L HN 0.357 nan 8.230 nan 0.000 0.421 903 L N 3.798 124.911 121.223 -0.183 0.000 2.418 903 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 903 L C -0.365 176.386 176.870 -0.198 0.000 1.135 903 L CA 0.796 55.300 54.840 -0.560 0.000 0.870 903 L CB -0.018 41.604 42.059 -0.729 0.000 1.154 903 L HN 0.523 nan 8.230 nan 0.000 0.462 904 D N 0.000 120.316 120.400 -0.141 0.000 6.856 904 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 904 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 904 D CB 0.000 40.816 40.800 0.026 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683