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 3nh6_1_A DATA FIRST_RESID 555 DATA SEQUENCE SHMFIDMENM FDLLKEETEV KDLPGAGPLR FQKGRIEFEN VHFSYADGRE DATA SEQUENCE TLQDVSFTVM PGQTLALVGP SGAGKSTILR LLFRFYDISS GCIRIDGQDI DATA SEQUENCE SQVTQASLRS HIGVVPQDTV LFNDTIADNI RYGRVTAGND EVEAAAQAAG DATA SEQUENCE IHDAIMAFPE GYRTQVGERG LKLSGGEKQR VAIARTILKA PGIILLDEAT DATA SEQUENCE SALDTSNERA IQASLAKVCA NRTTIVVAHR LSTVVNADQI LVIKDGCIVE DATA SEQUENCE RGRHEALLSR GGVYADMWQL QQGQ 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 555 S HA 0.000 nan 4.470 nan 0.000 0.327 555 S C 0.000 174.720 174.600 0.200 0.000 1.055 555 S CA 0.000 58.281 58.200 0.135 0.000 1.107 555 S CB 0.000 63.310 63.200 0.183 0.000 0.593 556 H N 2.417 121.471 119.070 -0.027 0.000 2.524 556 H HA 0.293 4.866 4.556 0.029 0.000 0.280 556 H C 2.006 177.274 175.328 -0.099 0.000 1.018 556 H CA 0.586 56.623 56.048 -0.018 0.000 1.165 556 H CB 0.079 29.830 29.762 -0.018 0.000 1.411 556 H HN 0.710 nan 8.280 nan 0.000 0.569 557 M N -1.169 118.339 119.600 -0.153 0.000 2.539 557 M HA -0.064 4.434 4.480 0.029 0.000 0.261 557 M C 0.293 176.323 176.300 -0.451 0.000 1.069 557 M CA 1.624 56.711 55.300 -0.355 0.000 1.081 557 M CB -0.518 31.752 32.600 -0.549 0.000 1.412 557 M HN 0.027 nan 8.290 nan 0.000 0.482 558 F N 0.658 120.615 119.950 0.011 0.000 2.727 558 F HA 0.355 4.900 4.527 0.029 0.000 0.302 558 F C 0.750 176.537 175.800 -0.022 0.000 1.097 558 F CA -0.827 57.167 58.000 -0.010 0.000 1.330 558 F CB 0.137 39.123 39.000 -0.023 0.000 1.084 558 F HN 0.007 nan 8.300 nan 0.000 0.578 559 I N 1.691 122.315 120.570 0.090 0.000 2.683 559 I HA -0.095 4.093 4.170 0.029 0.000 0.286 559 I C 0.162 176.311 176.117 0.054 0.000 1.175 559 I CA 0.184 61.511 61.300 0.045 0.000 1.429 559 I CB -0.139 37.876 38.000 0.024 0.000 1.371 559 I HN 0.022 nan 8.210 nan 0.000 0.569 560 D N 6.526 126.956 120.400 0.050 0.000 2.380 560 D HA 0.108 4.765 4.640 0.029 0.000 0.230 560 D C 0.944 177.281 176.300 0.061 0.000 1.154 560 D CA -0.347 53.688 54.000 0.057 0.000 0.859 560 D CB 0.853 41.686 40.800 0.055 0.000 1.045 560 D HN 0.521 nan 8.370 nan 0.000 0.495 561 M N 3.100 122.747 119.600 0.077 0.000 2.108 561 M HA -0.187 4.311 4.480 0.029 0.000 0.261 561 M C 1.685 178.122 176.300 0.228 0.000 1.066 561 M CA 1.614 56.978 55.300 0.106 0.000 1.107 561 M CB 0.099 32.787 32.600 0.147 0.000 1.356 561 M HN 0.536 nan 8.290 nan 0.000 0.406 562 E N 0.157 120.484 120.200 0.211 0.000 2.058 562 E HA -0.288 4.080 4.350 0.029 0.000 0.194 562 E C 1.800 178.507 176.600 0.178 0.000 0.997 562 E CA 1.631 58.161 56.400 0.216 0.000 0.801 562 E CB -0.322 29.446 29.700 0.114 0.000 0.746 562 E HN 0.645 nan 8.360 nan 0.000 0.450 563 N N -0.261 118.503 118.700 0.107 0.000 2.104 563 N HA -0.177 4.580 4.740 0.029 0.000 0.190 563 N C 1.869 177.417 175.510 0.063 0.000 1.024 563 N CA 1.376 54.469 53.050 0.072 0.000 0.853 563 N CB -0.018 38.494 38.487 0.043 0.000 1.008 563 N HN 0.222 nan 8.380 nan 0.000 0.424 564 M N 0.039 119.661 119.600 0.036 0.000 2.086 564 M HA -0.125 4.373 4.480 0.029 0.000 0.261 564 M C 1.962 178.243 176.300 -0.033 0.000 1.067 564 M CA 1.157 56.431 55.300 -0.043 0.000 1.116 564 M CB -1.488 31.028 32.600 -0.140 0.000 1.348 564 M HN 0.132 nan 8.290 nan 0.000 0.407 565 F N 1.114 121.072 119.950 0.012 0.000 2.171 565 F HA -0.242 4.303 4.527 0.030 0.000 0.300 565 F C 2.183 177.988 175.800 0.009 0.000 1.090 565 F CA 1.044 59.050 58.000 0.011 0.000 1.293 565 F CB -0.401 38.606 39.000 0.011 0.000 1.013 565 F HN 0.221 nan 8.300 nan 0.000 0.486 566 D N 0.245 120.764 120.400 0.197 0.000 2.144 566 D HA -0.139 4.519 4.640 0.029 0.000 0.199 566 D C 2.345 178.690 176.300 0.074 0.000 0.984 566 D CA 1.150 55.215 54.000 0.108 0.000 0.834 566 D CB -0.400 40.446 40.800 0.076 0.000 0.955 566 D HN 0.257 nan 8.370 nan 0.000 0.465 567 L N 0.036 121.293 121.223 0.057 0.000 2.156 567 L HA -0.089 4.269 4.340 0.029 0.000 0.208 567 L C 2.304 179.190 176.870 0.027 0.000 1.095 567 L CA 0.168 55.026 54.840 0.029 0.000 0.770 567 L CB -0.178 41.887 42.059 0.010 0.000 0.914 567 L HN 0.054 nan 8.230 nan 0.000 0.439 568 L N 0.623 121.866 121.223 0.034 0.000 2.017 568 L HA -0.237 4.121 4.340 0.029 0.000 0.208 568 L C 2.588 179.491 176.870 0.055 0.000 1.073 568 L CA 1.918 56.778 54.840 0.032 0.000 0.745 568 L CB -0.564 41.511 42.059 0.028 0.000 0.894 568 L HN 0.153 nan 8.230 nan 0.000 0.432 569 K N -0.510 119.938 120.400 0.081 0.000 2.032 569 K HA -0.227 4.110 4.320 0.029 0.000 0.209 569 K C 1.937 178.565 176.600 0.047 0.000 1.048 569 K CA 1.995 58.324 56.287 0.071 0.000 0.927 569 K CB -0.255 32.292 32.500 0.078 0.000 0.712 569 K HN 0.494 nan 8.250 nan 0.000 0.441 570 E N 0.193 120.417 120.200 0.040 0.000 2.058 570 E HA -0.199 4.169 4.350 0.029 0.000 0.194 570 E C 2.097 178.714 176.600 0.028 0.000 0.997 570 E CA 1.232 57.649 56.400 0.030 0.000 0.801 570 E CB -0.028 29.686 29.700 0.023 0.000 0.746 570 E HN 0.381 nan 8.360 nan 0.000 0.450 571 E N -0.275 119.941 120.200 0.025 0.000 2.106 571 E HA -0.118 4.250 4.350 0.029 0.000 0.192 571 E C 2.154 178.772 176.600 0.030 0.000 0.984 571 E CA 1.725 58.138 56.400 0.021 0.000 0.806 571 E CB -0.051 29.654 29.700 0.009 0.000 0.750 571 E HN 0.393 nan 8.360 nan 0.000 0.458 572 T N -2.694 111.881 114.554 0.036 0.000 2.990 572 T HA 0.174 4.541 4.350 0.029 0.000 0.250 572 T C 0.632 175.359 174.700 0.045 0.000 1.041 572 T CA -0.243 61.882 62.100 0.041 0.000 1.010 572 T CB 0.404 69.296 68.868 0.040 0.000 1.003 572 T HN -0.110 nan 8.240 nan 0.000 0.499 573 E N 1.222 121.447 120.200 0.041 0.000 2.179 573 E HA 0.517 4.885 4.350 0.029 0.000 0.275 573 E C -1.188 175.428 176.600 0.028 0.000 0.945 573 E CA -0.889 55.529 56.400 0.031 0.000 0.792 573 E CB 2.571 32.289 29.700 0.029 0.000 1.125 573 E HN 0.017 nan 8.360 nan 0.000 0.397 574 V N 4.816 124.738 119.914 0.014 0.000 2.313 574 V HA 0.122 4.260 4.120 0.029 0.000 0.252 574 V C 0.035 176.130 176.094 0.001 0.000 1.112 574 V CA -0.091 62.215 62.300 0.010 0.000 0.984 574 V CB -0.559 31.258 31.823 -0.010 0.000 1.157 574 V HN 0.463 nan 8.190 nan 0.000 0.493 575 K N 2.046 122.450 120.400 0.007 0.000 2.267 575 K HA 0.485 4.823 4.320 0.029 0.000 0.246 575 K C -0.711 175.889 176.600 0.000 0.000 0.954 575 K CA -0.972 55.317 56.287 0.003 0.000 0.824 575 K CB 1.911 34.416 32.500 0.008 0.000 1.167 575 K HN 0.389 nan 8.250 nan 0.000 0.431 576 D N 1.470 121.867 120.400 -0.004 0.000 2.414 576 D HA 0.076 4.734 4.640 0.029 0.000 0.242 576 D C 0.403 176.703 176.300 0.000 0.000 1.129 576 D CA 0.033 54.031 54.000 -0.004 0.000 0.885 576 D CB 0.530 41.326 40.800 -0.007 0.000 1.198 576 D HN 0.219 nan 8.370 nan 0.000 0.437 577 L N 3.502 124.726 121.223 0.001 0.000 2.485 577 L HA 0.104 4.462 4.340 0.029 0.000 0.275 577 L C -1.799 175.072 176.870 0.002 0.000 1.207 577 L CA -1.350 53.492 54.840 0.002 0.000 0.855 577 L CB -0.061 41.999 42.059 0.002 0.000 1.114 577 L HN 0.171 nan 8.230 nan 0.000 0.485 578 P HA 0.019 nan 4.420 nan 0.000 0.261 578 P C 0.608 177.909 177.300 0.002 0.000 1.183 578 P CA 0.631 63.732 63.100 0.002 0.000 0.761 578 P CB 0.553 32.255 31.700 0.003 0.000 0.785 579 G N 2.351 111.152 108.800 0.001 0.000 2.160 579 G HA2 -0.183 3.795 3.960 0.029 0.000 0.251 579 G HA3 -0.183 3.795 3.960 0.029 0.000 0.251 579 G C 0.470 175.371 174.900 0.002 0.000 1.008 579 G CA -0.071 45.030 45.100 0.001 0.000 0.724 579 G HN 0.857 nan 8.290 nan 0.000 0.514 580 A N -0.190 122.631 122.820 0.002 0.000 2.540 580 A HA 0.630 4.967 4.320 0.029 0.000 0.239 580 A C 1.181 178.768 177.584 0.005 0.000 1.061 580 A CA 1.210 53.249 52.037 0.003 0.000 0.758 580 A CB 0.470 19.470 19.000 0.001 0.000 0.991 580 A HN 1.782 nan 8.150 nan 0.000 0.502 581 G N 1.364 110.169 108.800 0.008 0.000 2.601 581 G HA2 0.681 4.659 3.960 0.029 0.000 0.317 581 G HA3 0.681 4.659 3.960 0.029 0.000 0.317 581 G C -2.769 172.144 174.900 0.021 0.000 1.246 581 G CA -1.632 43.476 45.100 0.013 0.000 1.012 581 G HN 0.602 nan 8.290 nan 0.000 0.494 582 P HA 0.125 nan 4.420 nan 0.000 0.269 582 P C -0.117 177.223 177.300 0.067 0.000 1.209 582 P CA -0.520 62.611 63.100 0.052 0.000 0.776 582 P CB 1.032 32.769 31.700 0.062 0.000 0.876 583 L N 3.870 125.151 121.223 0.097 0.000 2.540 583 L HA 0.013 4.370 4.340 0.029 0.000 0.276 583 L C 0.569 177.501 176.870 0.104 0.000 1.212 583 L CA 0.593 55.496 54.840 0.105 0.000 0.893 583 L CB -0.319 41.836 42.059 0.160 0.000 1.138 583 L HN 0.259 nan 8.230 nan 0.000 0.491 584 R N 5.809 126.340 120.500 0.052 0.000 2.408 584 R HA 0.183 4.540 4.340 0.029 0.000 0.308 584 R C -0.897 175.397 176.300 -0.011 0.000 1.210 584 R CA -0.299 55.820 56.100 0.032 0.000 1.115 584 R CB 0.001 30.306 30.300 0.008 0.000 1.127 584 R HN 0.522 nan 8.270 nan 0.000 0.523 585 F N 2.365 122.187 119.950 -0.212 0.000 2.438 585 F HA 0.075 4.619 4.527 0.029 0.000 0.356 585 F C 0.870 176.556 175.800 -0.190 0.000 1.099 585 F CA 0.334 58.127 58.000 -0.345 0.000 1.185 585 F CB 0.997 39.410 39.000 -0.978 0.000 1.115 585 F HN 0.435 nan 8.300 nan 0.000 0.526 586 Q N 4.032 123.451 119.800 -0.635 0.000 2.596 586 Q HA 0.156 4.514 4.340 0.029 0.000 0.190 586 Q C 0.805 176.530 176.000 -0.458 0.000 0.905 586 Q CA 0.217 55.798 55.803 -0.369 0.000 0.846 586 Q CB 0.292 28.880 28.738 -0.250 0.000 1.117 586 Q HN 0.659 nan 8.270 nan 0.000 0.630 587 K N -1.380 118.673 120.400 -0.579 0.000 2.477 587 K HA 0.401 4.739 4.320 0.029 0.000 0.208 587 K C 0.363 176.734 176.600 -0.382 0.000 1.117 587 K CA 0.432 56.515 56.287 -0.340 0.000 1.039 587 K CB 1.726 34.123 32.500 -0.171 0.000 0.937 587 K HN 0.344 nan 8.250 nan 0.000 0.570 588 G N 3.020 111.350 108.800 -0.783 0.000 2.171 588 G HA2 -0.322 3.656 3.960 0.029 0.000 0.238 588 G HA3 -0.322 3.656 3.960 0.029 0.000 0.238 588 G C -0.265 174.582 174.900 -0.088 0.000 1.039 588 G CA 0.222 45.107 45.100 -0.359 0.000 0.759 588 G HN 0.420 nan 8.290 nan 0.000 0.501 589 R N -0.136 120.288 120.500 -0.127 0.000 2.522 589 R HA 0.448 4.805 4.340 0.029 0.000 0.284 589 R C 0.222 176.538 176.300 0.026 0.000 1.032 589 R CA 0.022 56.105 56.100 -0.029 0.000 1.049 589 R CB 0.099 30.369 30.300 -0.049 0.000 0.956 589 R HN 0.322 nan 8.270 nan 0.000 0.422 590 I N 3.334 123.961 120.570 0.096 0.000 2.441 590 I HA 0.272 4.459 4.170 0.029 0.000 0.295 590 I C -0.216 175.980 176.117 0.132 0.000 0.994 590 I CA -0.481 60.911 61.300 0.154 0.000 1.144 590 I CB 1.898 40.056 38.000 0.263 0.000 1.314 590 I HN 0.647 nan 8.210 nan 0.000 0.445 591 E N 5.391 125.644 120.200 0.088 0.000 2.234 591 E HA 0.463 4.831 4.350 0.029 0.000 0.266 591 E C -1.790 174.809 176.600 -0.003 0.000 0.877 591 E CA -0.631 55.776 56.400 0.012 0.000 0.758 591 E CB 1.647 31.342 29.700 -0.008 0.000 1.170 591 E HN 0.291 nan 8.360 nan 0.000 0.415 592 F N 2.389 121.980 119.950 -0.597 0.000 2.427 592 F HA 0.303 4.844 4.527 0.023 0.000 0.346 592 F C 0.096 175.709 175.800 -0.311 0.000 1.120 592 F CA -0.721 56.961 58.000 -0.530 0.000 1.033 592 F CB 1.717 40.135 39.000 -0.970 0.000 1.126 592 F HN 0.435 nan 8.300 nan 0.000 0.462 593 E N 3.073 123.241 120.200 -0.054 0.000 2.182 593 E HA 0.295 4.663 4.350 0.029 0.000 0.258 593 E C -0.536 176.083 176.600 0.032 0.000 0.879 593 E CA -0.463 55.932 56.400 -0.008 0.000 0.754 593 E CB 0.257 29.944 29.700 -0.021 0.000 1.162 593 E HN 0.747 nan 8.360 nan 0.000 0.419 594 N N 1.753 120.499 118.700 0.076 0.000 2.716 594 N HA -0.196 4.562 4.740 0.029 0.000 0.250 594 N C -0.778 174.856 175.510 0.208 0.000 1.033 594 N CA 0.508 53.639 53.050 0.134 0.000 0.727 594 N CB -0.801 37.763 38.487 0.129 0.000 0.950 594 N HN 0.178 nan 8.380 nan 0.000 0.541 595 V N 0.917 120.926 119.914 0.157 0.000 2.521 595 V HA 0.067 4.204 4.120 0.029 0.000 0.286 595 V C 0.514 176.732 176.094 0.206 0.000 1.034 595 V CA 0.303 62.707 62.300 0.174 0.000 1.045 595 V CB 0.566 32.474 31.823 0.140 0.000 0.974 595 V HN 0.286 nan 8.190 nan 0.000 0.480 596 H N 4.029 123.175 119.070 0.128 0.000 2.569 596 H HA 0.638 5.211 4.556 0.028 0.000 0.357 596 H C -0.993 174.464 175.328 0.215 0.000 1.153 596 H CA -0.693 55.442 56.048 0.145 0.000 1.193 596 H CB 1.692 31.497 29.762 0.072 0.000 1.602 596 H HN 0.566 nan 8.280 nan 0.000 0.523 597 F N 1.500 121.561 119.950 0.185 0.000 2.579 597 F HA 0.524 5.065 4.527 0.024 0.000 0.325 597 F C -0.928 174.941 175.800 0.115 0.000 1.162 597 F CA -0.225 57.864 58.000 0.149 0.000 0.946 597 F CB 1.516 40.619 39.000 0.171 0.000 1.211 597 F HN 0.398 nan 8.300 nan 0.000 0.447 598 S N 4.832 120.205 115.700 -0.545 0.000 2.557 598 S HA 0.342 4.830 4.470 0.029 0.000 0.291 598 S C -0.288 173.947 174.600 -0.610 0.000 1.116 598 S CA -0.469 57.470 58.200 -0.435 0.000 0.992 598 S CB 0.646 63.706 63.200 -0.232 0.000 1.028 598 S HN 0.666 nan 8.310 nan 0.000 0.484 599 Y N 2.523 122.542 120.300 -0.468 0.000 2.485 599 Y HA 0.806 5.374 4.550 0.030 0.000 0.260 599 Y C 0.112 175.901 175.900 -0.184 0.000 1.173 599 Y CA -0.000 57.880 58.100 -0.365 0.000 1.252 599 Y CB -0.022 38.280 38.460 -0.263 0.000 1.123 599 Y HN 0.701 nan 8.280 nan 0.000 0.524 600 A N -0.447 122.186 122.820 -0.313 0.000 2.456 600 A HA 0.290 4.628 4.320 0.029 0.000 0.294 600 A C -1.772 175.691 177.584 -0.203 0.000 1.057 600 A CA -0.866 51.058 52.037 -0.189 0.000 0.623 600 A CB -0.218 18.706 19.000 -0.125 0.000 1.338 600 A HN 0.021 nan 8.150 nan 0.000 0.464 601 D N 0.422 120.745 120.400 -0.128 0.000 2.536 601 D HA 0.385 5.043 4.640 0.029 0.000 0.260 601 D C 1.439 177.669 176.300 -0.117 0.000 1.270 601 D CA 2.641 56.579 54.000 -0.103 0.000 0.934 601 D CB -0.160 40.599 40.800 -0.068 0.000 1.129 601 D HN 1.836 nan 8.370 nan 0.000 0.533 602 G N 4.088 112.819 108.800 -0.115 0.000 2.241 602 G HA2 -0.329 3.648 3.960 0.029 0.000 0.244 602 G HA3 -0.329 3.648 3.960 0.029 0.000 0.244 602 G C 0.915 175.730 174.900 -0.142 0.000 0.998 602 G CA -0.120 44.920 45.100 -0.100 0.000 0.621 602 G HN 0.507 nan 8.290 nan 0.000 0.519 603 R N 1.562 121.910 120.500 -0.252 0.000 4.792 603 R HA 0.421 4.778 4.340 0.029 0.000 0.205 603 R C 0.327 176.403 176.300 -0.373 0.000 1.875 603 R CA -0.031 55.811 56.100 -0.432 0.000 1.588 603 R CB -0.192 29.593 30.300 -0.858 0.000 1.401 603 R HN 0.604 nan 8.270 nan 0.000 0.834 604 E N -0.132 119.974 120.200 -0.156 0.000 1.996 604 E HA 0.001 4.369 4.350 0.029 0.000 0.280 604 E C 0.682 177.317 176.600 0.057 0.000 1.092 604 E CA -0.054 56.322 56.400 -0.042 0.000 0.862 604 E CB 0.674 30.383 29.700 0.015 0.000 1.066 604 E HN 0.363 nan 8.360 nan 0.000 0.396 605 T N 2.516 117.170 114.554 0.167 0.000 3.057 605 T HA 0.172 4.540 4.350 0.029 0.000 0.254 605 T C 0.516 175.356 174.700 0.234 0.000 1.094 605 T CA 0.015 62.264 62.100 0.248 0.000 1.088 605 T CB 0.156 69.261 68.868 0.395 0.000 0.934 605 T HN 0.299 nan 8.240 nan 0.000 0.497 606 L N 1.279 122.653 121.223 0.252 0.000 2.408 606 L HA 0.560 4.918 4.340 0.029 0.000 0.268 606 L C -0.952 175.952 176.870 0.057 0.000 0.986 606 L CA -0.863 54.085 54.840 0.181 0.000 0.820 606 L CB 2.593 44.812 42.059 0.268 0.000 1.303 606 L HN 0.168 nan 8.230 nan 0.000 0.411 607 Q N 2.835 122.595 119.800 -0.067 0.000 2.303 607 Q HA 0.178 4.535 4.340 0.029 0.000 0.267 607 Q C -1.016 174.737 176.000 -0.412 0.000 1.011 607 Q CA -0.470 55.136 55.803 -0.328 0.000 0.740 607 Q CB 1.441 30.107 28.738 -0.119 0.000 1.250 607 Q HN 0.623 nan 8.270 nan 0.000 0.458 608 D N 2.081 121.958 120.400 -0.872 0.000 2.737 608 D HA -0.151 4.506 4.640 0.029 0.000 0.238 608 D C -1.586 174.687 176.300 -0.044 0.000 1.157 608 D CA 0.578 54.402 54.000 -0.293 0.000 0.694 608 D CB -0.663 40.092 40.800 -0.075 0.000 1.021 608 D HN 0.242 nan 8.370 nan 0.000 0.420 609 V N 1.639 121.574 119.914 0.035 0.000 2.364 609 V HA 0.500 4.638 4.120 0.029 0.000 0.272 609 V C 0.540 176.752 176.094 0.196 0.000 1.036 609 V CA -0.178 62.220 62.300 0.165 0.000 0.880 609 V CB 1.705 33.687 31.823 0.265 0.000 0.991 609 V HN 0.347 nan 8.190 nan 0.000 0.460 610 S N 5.949 121.753 115.700 0.174 0.000 2.521 610 S HA 0.939 5.426 4.470 0.029 0.000 0.295 610 S C -0.792 173.929 174.600 0.201 0.000 1.098 610 S CA -0.569 57.697 58.200 0.111 0.000 0.999 610 S CB 1.670 64.919 63.200 0.082 0.000 1.034 610 S HN 0.703 nan 8.310 nan 0.000 0.483 611 F N -1.492 118.512 119.950 0.090 0.000 2.799 611 F HA 0.721 5.260 4.527 0.019 0.000 0.316 611 F C -1.218 174.615 175.800 0.054 0.000 1.155 611 F CA -0.772 57.243 58.000 0.025 0.000 0.916 611 F CB 0.863 39.831 39.000 -0.054 0.000 1.294 611 F HN 0.341 nan 8.300 nan 0.000 0.447 612 T N 1.868 116.608 114.554 0.311 0.000 2.848 612 T HA 0.653 5.021 4.350 0.029 0.000 0.285 612 T C -1.379 173.469 174.700 0.247 0.000 0.995 612 T CA -0.689 61.534 62.100 0.206 0.000 0.970 612 T CB 1.896 70.826 68.868 0.104 0.000 0.976 612 T HN 0.631 nan 8.240 nan 0.000 0.441 613 V N 4.871 124.924 119.914 0.233 0.000 2.334 613 V HA 0.404 4.542 4.120 0.029 0.000 0.281 613 V C 0.178 176.328 176.094 0.094 0.000 1.016 613 V CA -0.969 61.419 62.300 0.148 0.000 0.832 613 V CB 1.243 33.160 31.823 0.157 0.000 0.999 613 V HN 0.808 nan 8.190 nan 0.000 0.439 614 M N 5.448 125.083 119.600 0.058 0.000 2.226 614 M HA 0.332 4.830 4.480 0.029 0.000 0.324 614 M C -2.314 174.002 176.300 0.027 0.000 1.112 614 M CA -2.434 52.886 55.300 0.032 0.000 1.176 614 M CB 0.049 32.660 32.600 0.019 0.000 1.430 614 M HN 0.245 nan 8.290 nan 0.000 0.462 615 P HA 0.084 nan 4.420 nan 0.000 0.262 615 P C 0.720 178.035 177.300 0.025 0.000 1.182 615 P CA 1.119 64.223 63.100 0.006 0.000 0.761 615 P CB 0.323 32.008 31.700 -0.026 0.000 0.795 616 G N 1.476 110.305 108.800 0.048 0.000 2.205 616 G HA2 -0.240 3.738 3.960 0.029 0.000 0.261 616 G HA3 -0.240 3.738 3.960 0.029 0.000 0.261 616 G C 0.178 175.100 174.900 0.036 0.000 0.980 616 G CA -0.224 44.904 45.100 0.046 0.000 0.632 616 G HN 0.570 nan 8.290 nan 0.000 0.533 617 Q N 0.611 120.431 119.800 0.033 0.000 2.256 617 Q HA 0.551 4.908 4.340 0.029 0.000 0.232 617 Q C 0.371 176.383 176.000 0.019 0.000 0.965 617 Q CA 0.394 56.210 55.803 0.021 0.000 0.908 617 Q CB 1.301 30.049 28.738 0.016 0.000 1.209 617 Q HN 0.555 nan 8.270 nan 0.000 0.489 618 T N -1.181 113.374 114.554 0.002 0.000 2.855 618 T HA 0.616 4.984 4.350 0.029 0.000 0.281 618 T C -0.749 173.926 174.700 -0.041 0.000 1.007 618 T CA -0.882 61.211 62.100 -0.011 0.000 1.009 618 T CB 0.983 69.844 68.868 -0.011 0.000 0.983 618 T HN 0.375 nan 8.240 nan 0.000 0.455 619 L N 2.674 123.856 121.223 -0.069 0.000 2.349 619 L HA 0.829 5.186 4.340 0.029 0.000 0.278 619 L C -0.485 176.299 176.870 -0.144 0.000 0.996 619 L CA -0.720 54.039 54.840 -0.136 0.000 0.825 619 L CB 1.349 43.276 42.059 -0.220 0.000 1.243 619 L HN 1.032 nan 8.230 nan 0.000 0.412 620 A N 6.181 128.920 122.820 -0.135 0.000 2.292 620 A HA 0.726 5.064 4.320 0.029 0.000 0.319 620 A C -0.924 176.572 177.584 -0.146 0.000 1.206 620 A CA -0.550 51.421 52.037 -0.109 0.000 0.835 620 A CB 0.404 19.370 19.000 -0.056 0.000 1.164 620 A HN 0.747 nan 8.150 nan 0.000 0.505 621 L N 3.709 124.844 121.223 -0.146 0.000 2.264 621 L HA 0.644 5.002 4.340 0.029 0.000 0.289 621 L C -0.024 176.785 176.870 -0.102 0.000 1.044 621 L CA -0.696 54.056 54.840 -0.147 0.000 0.807 621 L CB 1.055 43.019 42.059 -0.158 0.000 1.192 621 L HN 0.629 nan 8.230 nan 0.000 0.425 622 V N 0.012 119.888 119.914 -0.064 0.000 3.160 622 V HA 1.115 5.253 4.120 0.029 0.000 0.310 622 V C -0.110 175.979 176.094 -0.008 0.000 1.181 622 V CA -0.090 62.191 62.300 -0.032 0.000 1.047 622 V CB 1.710 33.574 31.823 0.068 0.000 1.068 622 V HN 0.960 nan 8.190 nan 0.000 0.441 623 G N 0.947 109.744 108.800 -0.005 0.000 2.369 623 G HA2 0.397 4.374 3.960 0.029 0.000 0.307 623 G HA3 0.397 4.374 3.960 0.029 0.000 0.307 623 G C -3.397 171.504 174.900 0.003 0.000 1.327 623 G CA -0.107 45.002 45.100 0.015 0.000 0.963 623 G HN 0.923 nan 8.290 nan 0.000 0.590 624 P HA 0.407 nan 4.420 nan 0.000 0.274 624 P C 0.390 177.706 177.300 0.027 0.000 1.260 624 P CA -0.142 62.971 63.100 0.021 0.000 0.793 624 P CB 0.329 32.044 31.700 0.025 0.000 1.048 625 S N -0.979 114.743 115.700 0.038 0.000 2.558 625 S HA 0.478 4.965 4.470 0.029 0.000 0.288 625 S C 0.592 175.222 174.600 0.049 0.000 1.318 625 S CA 0.881 59.111 58.200 0.050 0.000 1.056 625 S CB -0.302 62.929 63.200 0.051 0.000 0.853 625 S HN 0.908 nan 8.310 nan 0.000 0.505 626 G N -0.082 108.752 108.800 0.057 0.000 2.361 626 G HA2 0.487 4.465 3.960 0.029 0.000 0.299 626 G HA3 0.487 4.465 3.960 0.029 0.000 0.299 626 G C -0.015 174.930 174.900 0.075 0.000 1.544 626 G CA -0.186 44.954 45.100 0.066 0.000 0.860 626 G HN 0.729 nan 8.290 nan 0.000 0.610 627 A N -0.262 122.616 122.820 0.096 0.000 2.123 627 A HA 0.425 4.762 4.320 0.029 0.000 0.214 627 A C 2.513 180.164 177.584 0.110 0.000 1.152 627 A CA 2.252 54.354 52.037 0.109 0.000 0.728 627 A CB -0.593 18.492 19.000 0.142 0.000 0.814 627 A HN 1.929 nan 8.150 nan 0.000 0.464 628 G N 0.727 109.593 108.800 0.109 0.000 2.476 628 G HA2 -0.303 3.675 3.960 0.029 0.000 0.218 628 G HA3 -0.303 3.675 3.960 0.029 0.000 0.218 628 G C 1.647 176.594 174.900 0.078 0.000 1.164 628 G CA 1.281 46.447 45.100 0.109 0.000 0.768 628 G HN 0.585 nan 8.290 nan 0.000 0.560 629 K N 0.698 121.125 120.400 0.046 0.000 2.032 629 K HA -0.100 4.237 4.320 0.029 0.000 0.209 629 K C 2.984 179.596 176.600 0.021 0.000 1.048 629 K CA 1.728 58.021 56.287 0.010 0.000 0.927 629 K CB -0.251 32.240 32.500 -0.016 0.000 0.712 629 K HN 0.479 nan 8.250 nan 0.000 0.441 630 S N 0.170 115.892 115.700 0.037 0.000 2.461 630 S HA -0.047 4.440 4.470 0.029 0.000 0.228 630 S C 1.908 176.539 174.600 0.052 0.000 1.005 630 S CA 1.063 59.281 58.200 0.030 0.000 0.942 630 S CB -0.309 62.904 63.200 0.022 0.000 0.776 630 S HN 0.127 nan 8.310 nan 0.000 0.514 631 T N 3.103 117.705 114.554 0.079 0.000 2.759 631 T HA 0.053 4.421 4.350 0.029 0.000 0.269 631 T C 1.628 176.401 174.700 0.122 0.000 1.042 631 T CA 1.543 63.690 62.100 0.079 0.000 1.140 631 T CB -0.513 68.374 68.868 0.032 0.000 0.864 631 T HN 0.417 nan 8.240 nan 0.000 0.455 632 I N 0.799 121.461 120.570 0.153 0.000 2.208 632 I HA -0.175 4.013 4.170 0.029 0.000 0.245 632 I C 2.252 178.520 176.117 0.250 0.000 1.097 632 I CA 1.270 62.715 61.300 0.242 0.000 1.363 632 I CB -0.422 37.616 38.000 0.064 0.000 1.051 632 I HN 0.223 nan 8.210 nan 0.000 0.413 633 L N -0.060 121.237 121.223 0.124 0.000 2.027 633 L HA -0.188 4.169 4.340 0.029 0.000 0.206 633 L C 2.742 179.689 176.870 0.129 0.000 1.074 633 L CA 1.400 56.303 54.840 0.106 0.000 0.745 633 L CB -0.740 41.325 42.059 0.009 0.000 0.898 633 L HN 0.162 nan 8.230 nan 0.000 0.433 634 R N 0.172 120.714 120.500 0.071 0.000 2.105 634 R HA -0.159 4.199 4.340 0.029 0.000 0.239 634 R C 2.299 178.702 176.300 0.172 0.000 1.135 634 R CA 1.279 57.407 56.100 0.047 0.000 0.967 634 R CB -0.403 29.859 30.300 -0.063 0.000 0.861 634 R HN 0.347 nan 8.270 nan 0.000 0.442 635 L N -0.012 121.336 121.223 0.208 0.000 2.109 635 L HA -0.142 4.215 4.340 0.029 0.000 0.207 635 L C 2.285 179.290 176.870 0.224 0.000 1.086 635 L CA 0.447 55.413 54.840 0.209 0.000 0.760 635 L CB -0.332 41.854 42.059 0.212 0.000 0.910 635 L HN 0.166 nan 8.230 nan 0.000 0.437 636 L N -0.828 120.602 121.223 0.345 0.000 2.191 636 L HA -0.203 4.155 4.340 0.029 0.000 0.212 636 L C 2.000 179.036 176.870 0.277 0.000 1.103 636 L CA 1.659 56.697 54.840 0.330 0.000 0.769 636 L CB -0.487 41.823 42.059 0.419 0.000 0.908 636 L HN 0.091 nan 8.230 nan 0.000 0.438 637 F N 0.200 120.217 119.950 0.112 0.000 2.811 637 F HA 0.133 4.676 4.527 0.028 0.000 0.301 637 F C 1.528 177.381 175.800 0.089 0.000 1.151 637 F CA 0.067 58.117 58.000 0.083 0.000 1.412 637 F CB -0.268 38.759 39.000 0.045 0.000 1.113 637 F HN 0.094 nan 8.300 nan 0.000 0.579 638 R N -0.631 119.950 120.500 0.134 0.000 3.405 638 R HA -0.303 4.055 4.340 0.029 0.000 0.258 638 R C 0.895 177.262 176.300 0.112 0.000 1.030 638 R CA 0.385 56.532 56.100 0.077 0.000 0.691 638 R CB -2.043 28.255 30.300 -0.004 0.000 1.093 638 R HN 0.416 nan 8.270 nan 0.000 0.448 639 F N -0.195 119.750 119.950 -0.008 0.000 2.259 639 F HA 0.007 4.551 4.527 0.028 0.000 0.298 639 F C 0.312 175.960 175.800 -0.253 0.000 1.088 639 F CA 1.148 59.059 58.000 -0.148 0.000 1.358 639 F CB 0.234 39.051 39.000 -0.305 0.000 1.040 639 F HN 0.121 nan 8.300 nan 0.000 0.505 640 Y N -0.231 120.148 120.300 0.132 0.000 2.562 640 Y HA 0.375 4.942 4.550 0.029 0.000 0.343 640 Y C 0.082 176.069 175.900 0.145 0.000 1.025 640 Y CA -2.231 55.935 58.100 0.111 0.000 1.082 640 Y CB 0.178 38.770 38.460 0.221 0.000 1.264 640 Y HN -0.294 nan 8.280 nan 0.000 0.478 641 D N 1.659 122.261 120.400 0.337 0.000 2.329 641 D HA 0.297 4.954 4.640 0.029 0.000 0.246 641 D C 0.117 176.625 176.300 0.347 0.000 1.111 641 D CA -0.182 53.963 54.000 0.243 0.000 0.941 641 D CB 1.285 42.175 40.800 0.149 0.000 1.169 641 D HN 0.585 nan 8.370 nan 0.000 0.441 642 I N -1.682 119.031 120.570 0.238 0.000 2.764 642 I HA 0.175 4.363 4.170 0.029 0.000 0.294 642 I C 0.909 177.128 176.117 0.170 0.000 1.045 642 I CA -0.443 61.022 61.300 0.274 0.000 1.340 642 I CB 1.091 39.175 38.000 0.140 0.000 1.436 642 I HN 0.028 nan 8.210 nan 0.000 0.567 643 S N 2.282 118.069 115.700 0.145 0.000 2.425 643 S HA 0.023 4.511 4.470 0.029 0.000 0.225 643 S C 0.629 175.243 174.600 0.023 0.000 1.024 643 S CA 0.746 58.965 58.200 0.032 0.000 0.951 643 S CB -0.317 62.867 63.200 -0.026 0.000 0.796 643 S HN 0.939 nan 8.310 nan 0.000 0.498 644 S N -1.309 114.428 115.700 0.062 0.000 2.615 644 S HA 0.673 5.161 4.470 0.029 0.000 0.268 644 S C -0.161 174.480 174.600 0.068 0.000 1.146 644 S CA -0.316 57.894 58.200 0.017 0.000 0.818 644 S CB 0.965 64.113 63.200 -0.086 0.000 1.111 644 S HN 1.135 nan 8.310 nan 0.000 0.465 645 G N -0.416 108.405 108.800 0.035 0.000 2.545 645 G HA2 0.194 4.172 3.960 0.029 0.000 0.216 645 G HA3 0.194 4.172 3.960 0.029 0.000 0.216 645 G C -0.296 174.592 174.900 -0.021 0.000 1.314 645 G CA -0.136 44.985 45.100 0.034 0.000 0.906 645 G HN 2.155 nan 8.290 nan 0.000 0.563 646 C N -0.629 118.631 119.300 -0.068 0.000 2.985 646 C HA 0.725 5.202 4.460 0.029 0.000 0.332 646 C C -0.495 174.366 174.990 -0.215 0.000 1.164 646 C CA -0.589 58.364 59.018 -0.108 0.000 1.347 646 C CB 0.567 28.267 27.740 -0.067 0.000 1.764 646 C HN 0.817 nan 8.230 nan 0.000 0.489 647 I N 4.695 125.109 120.570 -0.259 0.000 2.406 647 I HA 0.589 4.776 4.170 0.029 0.000 0.290 647 I C -0.094 175.925 176.117 -0.163 0.000 0.999 647 I CA -0.420 60.658 61.300 -0.372 0.000 1.124 647 I CB 1.492 39.146 38.000 -0.578 0.000 1.289 647 I HN 0.581 nan 8.210 nan 0.000 0.441 648 R N 6.221 126.665 120.500 -0.094 0.000 2.686 648 R HA 0.715 5.072 4.340 0.029 0.000 0.286 648 R C -1.238 175.067 176.300 0.009 0.000 0.969 648 R CA -0.823 55.255 56.100 -0.036 0.000 0.898 648 R CB 2.847 33.126 30.300 -0.035 0.000 1.183 648 R HN 0.508 nan 8.270 nan 0.000 0.456 649 I N 2.258 122.838 120.570 0.017 0.000 2.406 649 I HA 0.147 4.334 4.170 0.029 0.000 0.290 649 I C -0.424 175.669 176.117 -0.040 0.000 0.999 649 I CA -0.503 60.813 61.300 0.026 0.000 1.124 649 I CB 1.892 39.951 38.000 0.098 0.000 1.289 649 I HN 0.640 nan 8.210 nan 0.000 0.441 650 D N 5.488 125.832 120.400 -0.093 0.000 2.701 650 D HA -0.205 4.453 4.640 0.029 0.000 0.235 650 D C 1.118 177.371 176.300 -0.079 0.000 1.155 650 D CA 1.647 55.568 54.000 -0.133 0.000 0.649 650 D CB -0.818 39.837 40.800 -0.242 0.000 1.050 650 D HN 1.152 nan 8.370 nan 0.000 0.425 651 G N -0.593 108.177 108.800 -0.050 0.000 2.205 651 G HA2 -0.357 3.621 3.960 0.029 0.000 0.261 651 G HA3 -0.357 3.621 3.960 0.029 0.000 0.261 651 G C 0.194 175.077 174.900 -0.030 0.000 0.980 651 G CA 0.518 45.596 45.100 -0.037 0.000 0.632 651 G HN 0.497 nan 8.290 nan 0.000 0.533 652 Q N 0.711 120.495 119.800 -0.027 0.000 2.307 652 Q HA 0.458 4.815 4.340 0.029 0.000 0.262 652 Q C -0.699 175.292 176.000 -0.015 0.000 0.961 652 Q CA -0.798 54.995 55.803 -0.017 0.000 0.882 652 Q CB 1.755 30.487 28.738 -0.009 0.000 1.264 652 Q HN 0.225 nan 8.270 nan 0.000 0.446 653 D N 3.075 123.463 120.400 -0.020 0.000 2.426 653 D HA -0.071 4.586 4.640 0.029 0.000 0.261 653 D C 0.886 177.176 176.300 -0.018 0.000 1.245 653 D CA 0.096 54.080 54.000 -0.027 0.000 0.917 653 D CB 0.660 41.444 40.800 -0.026 0.000 1.123 653 D HN 0.705 nan 8.370 nan 0.000 0.508 654 I N 1.487 122.044 120.570 -0.021 0.000 2.756 654 I HA -0.179 4.009 4.170 0.029 0.000 0.262 654 I C 1.579 177.690 176.117 -0.010 0.000 1.225 654 I CA 0.980 62.277 61.300 -0.006 0.000 1.472 654 I CB -0.314 37.687 38.000 0.002 0.000 1.094 654 I HN 0.249 nan 8.210 nan 0.000 0.454 655 S N 0.118 115.809 115.700 -0.015 0.000 2.522 655 S HA 0.018 4.506 4.470 0.029 0.000 0.227 655 S C 1.714 176.312 174.600 -0.004 0.000 0.986 655 S CA 0.146 58.342 58.200 -0.007 0.000 0.929 655 S CB -0.202 62.996 63.200 -0.003 0.000 0.769 655 S HN 0.563 nan 8.310 nan 0.000 0.529 656 Q N 1.180 120.977 119.800 -0.005 0.000 2.319 656 Q HA 0.315 4.672 4.340 0.029 0.000 0.202 656 Q C 0.877 176.877 176.000 0.001 0.000 0.896 656 Q CA 0.143 55.944 55.803 -0.003 0.000 0.942 656 Q CB 0.604 29.339 28.738 -0.004 0.000 1.083 656 Q HN 0.715 nan 8.270 nan 0.000 0.510 657 V N -1.792 118.123 119.914 0.003 0.000 3.177 657 V HA 0.641 4.778 4.120 0.029 0.000 0.319 657 V C 0.336 176.430 176.094 0.000 0.000 1.125 657 V CA -0.990 61.315 62.300 0.008 0.000 1.029 657 V CB 1.114 32.950 31.823 0.023 0.000 1.119 657 V HN 0.153 nan 8.190 nan 0.000 0.452 658 T N -0.460 114.095 114.554 0.002 0.000 2.870 658 T HA 0.258 4.626 4.350 0.029 0.000 0.300 658 T C 0.752 175.435 174.700 -0.030 0.000 0.989 658 T CA 0.195 62.288 62.100 -0.012 0.000 1.139 658 T CB 0.864 69.726 68.868 -0.011 0.000 0.920 658 T HN 0.796 nan 8.240 nan 0.000 0.537 659 Q N 2.515 122.285 119.800 -0.050 0.000 2.084 659 Q HA -0.069 4.289 4.340 0.029 0.000 0.202 659 Q C 2.705 178.632 176.000 -0.122 0.000 0.978 659 Q CA 1.431 57.177 55.803 -0.096 0.000 0.844 659 Q CB -0.583 28.093 28.738 -0.103 0.000 0.898 659 Q HN 0.952 nan 8.270 nan 0.000 0.426 660 A N 1.506 124.274 122.820 -0.086 0.000 1.884 660 A HA -0.310 4.028 4.320 0.029 0.000 0.219 660 A C 2.340 179.867 177.584 -0.096 0.000 1.197 660 A CA 2.322 54.306 52.037 -0.088 0.000 0.637 660 A CB -1.079 17.885 19.000 -0.059 0.000 0.827 660 A HN 0.503 nan 8.150 nan 0.000 0.450 661 S N -0.281 115.385 115.700 -0.057 0.000 2.355 661 S HA -0.165 4.322 4.470 0.029 0.000 0.222 661 S C 1.928 176.531 174.600 0.005 0.000 1.031 661 S CA 1.468 59.652 58.200 -0.028 0.000 0.993 661 S CB -0.834 62.390 63.200 0.041 0.000 0.859 661 S HN 0.670 nan 8.310 nan 0.000 0.453 662 L N 1.829 123.056 121.223 0.006 0.000 2.013 662 L HA -0.069 4.289 4.340 0.029 0.000 0.212 662 L C 2.608 179.444 176.870 -0.057 0.000 1.073 662 L CA 1.954 56.805 54.840 0.019 0.000 0.753 662 L CB -0.644 41.389 42.059 -0.043 0.000 0.890 662 L HN 0.233 nan 8.230 nan 0.000 0.432 663 R N -0.629 119.758 120.500 -0.189 0.000 2.153 663 R HA -0.050 4.308 4.340 0.029 0.000 0.218 663 R C 2.469 178.694 176.300 -0.125 0.000 1.072 663 R CA 1.040 56.996 56.100 -0.239 0.000 0.990 663 R CB -0.431 29.620 30.300 -0.414 0.000 0.889 663 R HN 0.700 nan 8.270 nan 0.000 0.452 664 S N 0.441 116.018 115.700 -0.206 0.000 2.420 664 S HA -0.192 4.296 4.470 0.029 0.000 0.237 664 S C 1.364 175.697 174.600 -0.445 0.000 1.023 664 S CA 1.103 59.107 58.200 -0.326 0.000 0.991 664 S CB -0.329 62.615 63.200 -0.428 0.000 0.792 664 S HN 0.419 nan 8.310 nan 0.000 0.488 665 H N 0.161 119.116 119.070 -0.193 0.000 2.551 665 H HA 0.474 5.047 4.556 0.029 0.000 0.271 665 H C -0.081 175.117 175.328 -0.216 0.000 0.984 665 H CA 0.021 55.843 56.048 -0.376 0.000 1.164 665 H CB 0.156 29.469 29.762 -0.749 0.000 1.437 665 H HN 0.448 nan 8.280 nan 0.000 0.550 666 I N 0.758 121.340 120.570 0.019 0.000 2.436 666 I HA 0.344 4.531 4.170 0.029 0.000 0.289 666 I C 0.426 176.616 176.117 0.121 0.000 1.010 666 I CA -0.860 60.515 61.300 0.124 0.000 1.098 666 I CB 2.352 40.515 38.000 0.272 0.000 1.266 666 I HN -0.016 nan 8.210 nan 0.000 0.434 667 G N 5.562 114.407 108.800 0.074 0.000 2.368 667 G HA2 0.578 4.556 3.960 0.029 0.000 0.320 667 G HA3 0.578 4.556 3.960 0.029 0.000 0.320 667 G C -0.771 174.139 174.900 0.017 0.000 1.158 667 G CA -0.354 44.770 45.100 0.041 0.000 0.912 667 G HN 0.326 nan 8.290 nan 0.000 0.456 668 V N 2.615 122.507 119.914 -0.037 0.000 2.394 668 V HA 0.323 4.461 4.120 0.029 0.000 0.282 668 V C -0.068 175.988 176.094 -0.064 0.000 1.031 668 V CA -0.572 61.661 62.300 -0.110 0.000 0.881 668 V CB 1.606 33.254 31.823 -0.292 0.000 0.982 668 V HN 0.496 nan 8.190 nan 0.000 0.451 669 V N 7.848 127.731 119.914 -0.052 0.000 2.284 669 V HA 0.335 4.473 4.120 0.029 0.000 0.274 669 V C -2.040 174.023 176.094 -0.052 0.000 1.023 669 V CA -1.513 60.766 62.300 -0.034 0.000 0.808 669 V CB 1.198 33.014 31.823 -0.011 0.000 1.035 669 V HN 0.730 nan 8.190 nan 0.000 0.445 670 P HA 0.242 nan 4.420 nan 0.000 0.276 670 P C 0.558 177.821 177.300 -0.061 0.000 1.261 670 P CA -0.313 62.738 63.100 -0.083 0.000 0.800 670 P CB 1.250 32.890 31.700 -0.101 0.000 1.066 671 Q N -0.450 119.313 119.800 -0.062 0.000 2.096 671 Q HA -0.154 4.204 4.340 0.029 0.000 0.204 671 Q C 0.345 176.306 176.000 -0.065 0.000 0.982 671 Q CA 1.486 57.253 55.803 -0.060 0.000 0.850 671 Q CB -0.165 28.532 28.738 -0.068 0.000 0.901 671 Q HN 0.521 nan 8.270 nan 0.000 0.422 672 D N 0.153 120.509 120.400 -0.074 0.000 2.381 672 D HA 0.095 4.753 4.640 0.029 0.000 0.235 672 D C -1.148 175.099 176.300 -0.089 0.000 1.068 672 D CA -0.273 53.679 54.000 -0.079 0.000 0.832 672 D CB 1.168 41.919 40.800 -0.082 0.000 1.101 672 D HN -0.197 nan 8.370 nan 0.000 0.515 673 T N 3.546 118.049 114.554 -0.084 0.000 2.752 673 T HA 0.172 4.539 4.350 0.029 0.000 0.295 673 T C 0.343 174.950 174.700 -0.155 0.000 0.923 673 T CA -0.470 61.573 62.100 -0.095 0.000 1.112 673 T CB 0.614 69.443 68.868 -0.065 0.000 0.884 673 T HN 0.190 nan 8.240 nan 0.000 0.525 674 V N 6.411 126.192 119.914 -0.221 0.000 2.446 674 V HA 0.172 4.309 4.120 0.029 0.000 0.276 674 V C 0.376 176.159 176.094 -0.518 0.000 1.030 674 V CA -0.149 61.912 62.300 -0.398 0.000 1.033 674 V CB -0.176 31.349 31.823 -0.496 0.000 0.993 674 V HN 0.691 nan 8.190 nan 0.000 0.477 675 L N 5.888 126.840 121.223 -0.451 0.000 2.307 675 L HA 0.584 4.942 4.340 0.029 0.000 0.284 675 L C -0.406 176.193 176.870 -0.452 0.000 1.023 675 L CA -0.311 54.304 54.840 -0.374 0.000 0.810 675 L CB 1.425 43.380 42.059 -0.173 0.000 1.231 675 L HN 0.431 nan 8.230 nan 0.000 0.423 676 F N 0.972 120.838 119.950 -0.140 0.000 2.378 676 F HA 0.249 4.793 4.527 0.029 0.000 0.325 676 F C 1.059 176.813 175.800 -0.077 0.000 1.097 676 F CA -0.749 57.178 58.000 -0.122 0.000 1.079 676 F CB 0.497 39.405 39.000 -0.153 0.000 1.240 676 F HN 0.405 nan 8.300 nan 0.000 0.519 677 N N 2.870 121.650 118.700 0.133 0.000 2.605 677 N HA 0.044 4.801 4.740 0.029 0.000 0.282 677 N C -0.912 174.638 175.510 0.068 0.000 1.206 677 N CA 0.509 53.596 53.050 0.062 0.000 1.074 677 N CB -0.358 38.153 38.487 0.039 0.000 1.434 677 N HN 0.561 nan 8.380 nan 0.000 0.506 678 D N -1.060 119.379 120.400 0.065 0.000 2.713 678 D HA 0.132 4.790 4.640 0.029 0.000 0.306 678 D C -0.392 175.942 176.300 0.056 0.000 1.299 678 D CA -0.342 53.694 54.000 0.060 0.000 0.823 678 D CB 1.211 42.056 40.800 0.074 0.000 1.353 678 D HN 0.265 nan 8.370 nan 0.000 0.447 679 T N -0.571 114.022 114.554 0.064 0.000 2.856 679 T HA 0.121 4.489 4.350 0.029 0.000 0.306 679 T C 1.585 176.349 174.700 0.107 0.000 1.062 679 T CA -0.387 61.761 62.100 0.079 0.000 1.083 679 T CB 0.638 69.564 68.868 0.098 0.000 0.984 679 T HN 0.358 nan 8.240 nan 0.000 0.542 680 I N 1.864 122.509 120.570 0.125 0.000 2.286 680 I HA 0.027 4.215 4.170 0.029 0.000 0.248 680 I C 2.511 178.758 176.117 0.216 0.000 1.115 680 I CA 1.715 63.111 61.300 0.159 0.000 1.392 680 I CB -1.234 36.882 38.000 0.193 0.000 1.065 680 I HN 0.890 nan 8.210 nan 0.000 0.418 681 A N 0.097 123.079 122.820 0.270 0.000 1.865 681 A HA -0.251 4.086 4.320 0.029 0.000 0.217 681 A C 2.066 179.760 177.584 0.184 0.000 1.191 681 A CA 2.250 54.460 52.037 0.289 0.000 0.623 681 A CB -1.022 18.125 19.000 0.245 0.000 0.826 681 A HN 0.525 nan 8.150 nan 0.000 0.444 682 D N -0.325 120.163 120.400 0.145 0.000 2.219 682 D HA -0.101 4.557 4.640 0.029 0.000 0.205 682 D C 1.559 177.952 176.300 0.155 0.000 0.970 682 D CA 0.661 54.732 54.000 0.119 0.000 0.851 682 D CB -0.373 40.474 40.800 0.079 0.000 0.943 682 D HN 0.431 nan 8.370 nan 0.000 0.488 683 N N 0.788 119.590 118.700 0.170 0.000 2.188 683 N HA -0.064 4.694 4.740 0.029 0.000 0.184 683 N C 2.088 177.736 175.510 0.230 0.000 1.018 683 N CA 0.524 53.696 53.050 0.203 0.000 0.858 683 N CB 0.099 38.678 38.487 0.153 0.000 0.989 683 N HN 0.264 nan 8.380 nan 0.000 0.426 684 I N 0.794 121.484 120.570 0.200 0.000 2.286 684 I HA -0.160 4.027 4.170 0.029 0.000 0.245 684 I C 2.568 178.792 176.117 0.178 0.000 1.104 684 I CA 0.604 62.016 61.300 0.187 0.000 1.397 684 I CB -0.194 37.915 38.000 0.181 0.000 1.072 684 I HN 0.031 nan 8.210 nan 0.000 0.417 685 R N 0.176 120.772 120.500 0.159 0.000 2.159 685 R HA -0.259 4.099 4.340 0.029 0.000 0.237 685 R C 2.374 178.754 176.300 0.133 0.000 1.131 685 R CA 1.530 57.700 56.100 0.115 0.000 0.982 685 R CB -0.427 29.926 30.300 0.087 0.000 0.868 685 R HN 0.352 nan 8.270 nan 0.000 0.453 686 Y N 0.373 120.707 120.300 0.055 0.000 2.298 686 Y HA -0.196 4.371 4.550 0.029 0.000 0.287 686 Y C 1.957 177.891 175.900 0.055 0.000 1.164 686 Y CA 1.569 59.701 58.100 0.053 0.000 1.229 686 Y CB -0.612 37.930 38.460 0.137 0.000 0.977 686 Y HN 0.112 nan 8.280 nan 0.000 0.538 687 G N -0.117 108.713 108.800 0.049 0.000 2.422 687 G HA2 -0.237 3.741 3.960 0.029 0.000 0.218 687 G HA3 -0.237 3.741 3.960 0.029 0.000 0.218 687 G C 0.734 175.578 174.900 -0.093 0.000 1.146 687 G CA 0.634 45.709 45.100 -0.042 0.000 0.769 687 G HN 0.315 nan 8.290 nan 0.000 0.547 688 R N -0.132 120.333 120.500 -0.058 0.000 2.921 688 R HA 0.240 4.598 4.340 0.029 0.000 0.269 688 R C 1.233 177.508 176.300 -0.041 0.000 1.696 688 R CA -0.134 55.927 56.100 -0.065 0.000 1.161 688 R CB 1.149 31.421 30.300 -0.048 0.000 1.337 688 R HN 0.054 nan 8.270 nan 0.000 0.496 689 V N 0.194 120.076 119.914 -0.052 0.000 2.546 689 V HA -0.205 3.933 4.120 0.029 0.000 0.254 689 V C 1.789 177.872 176.094 -0.018 0.000 1.076 689 V CA 2.318 64.603 62.300 -0.024 0.000 1.087 689 V CB -0.900 30.904 31.823 -0.032 0.000 0.674 689 V HN 0.776 nan 8.190 nan 0.000 0.470 690 T N -1.196 113.342 114.554 -0.027 0.000 3.085 690 T HA 0.334 4.701 4.350 0.029 0.000 0.263 690 T C 0.977 175.666 174.700 -0.019 0.000 1.127 690 T CA 0.506 62.592 62.100 -0.023 0.000 1.103 690 T CB -0.600 68.251 68.868 -0.029 0.000 0.921 690 T HN 1.140 nan 8.240 nan 0.000 0.510 691 A N 1.290 124.100 122.820 -0.017 0.000 2.511 691 A HA 0.578 4.915 4.320 0.029 0.000 0.242 691 A C 1.018 178.591 177.584 -0.018 0.000 1.069 691 A CA -0.146 51.881 52.037 -0.016 0.000 0.763 691 A CB -0.356 18.637 19.000 -0.011 0.000 1.001 691 A HN 0.587 nan 8.150 nan 0.000 0.498 692 G N 1.168 109.954 108.800 -0.024 0.000 2.569 692 G HA2 0.256 4.234 3.960 0.029 0.000 0.249 692 G HA3 0.256 4.234 3.960 0.029 0.000 0.249 692 G C 0.702 175.574 174.900 -0.047 0.000 1.216 692 G CA -0.369 44.712 45.100 -0.031 0.000 0.845 692 G HN 0.765 nan 8.290 nan 0.000 0.568 693 N N 1.043 119.707 118.700 -0.059 0.000 2.091 693 N HA -0.184 4.573 4.740 0.029 0.000 0.193 693 N C 1.891 177.317 175.510 -0.140 0.000 1.021 693 N CA 1.835 54.824 53.050 -0.103 0.000 0.862 693 N CB -0.162 38.265 38.487 -0.100 0.000 1.018 693 N HN 0.753 nan 8.380 nan 0.000 0.429 694 D N 0.653 120.991 120.400 -0.102 0.000 2.144 694 D HA -0.159 4.499 4.640 0.029 0.000 0.199 694 D C 1.410 177.655 176.300 -0.091 0.000 0.984 694 D CA 1.187 55.126 54.000 -0.101 0.000 0.834 694 D CB -0.711 40.047 40.800 -0.070 0.000 0.955 694 D HN 0.416 nan 8.370 nan 0.000 0.465 695 E N 0.169 120.329 120.200 -0.067 0.000 2.107 695 E HA -0.054 4.314 4.350 0.029 0.000 0.191 695 E C 2.339 178.914 176.600 -0.041 0.000 0.982 695 E CA 0.539 56.911 56.400 -0.046 0.000 0.809 695 E CB 0.090 29.772 29.700 -0.030 0.000 0.756 695 E HN 0.123 nan 8.360 nan 0.000 0.459 696 V N 1.527 121.409 119.914 -0.054 0.000 2.295 696 V HA -0.289 3.848 4.120 0.029 0.000 0.246 696 V C 2.314 178.384 176.094 -0.040 0.000 1.049 696 V CA 2.045 64.326 62.300 -0.030 0.000 1.024 696 V CB -0.411 31.382 31.823 -0.049 0.000 0.648 696 V HN 0.269 nan 8.190 nan 0.000 0.447 697 E N -0.134 119.958 120.200 -0.179 0.000 2.058 697 E HA -0.247 4.121 4.350 0.029 0.000 0.194 697 E C 2.255 178.820 176.600 -0.058 0.000 0.997 697 E CA 1.481 57.782 56.400 -0.164 0.000 0.801 697 E CB -0.267 29.268 29.700 -0.274 0.000 0.746 697 E HN 0.580 nan 8.360 nan 0.000 0.450 698 A N 0.909 123.684 122.820 -0.073 0.000 1.930 698 A HA -0.088 4.250 4.320 0.029 0.000 0.217 698 A C 2.342 179.920 177.584 -0.010 0.000 1.175 698 A CA 1.678 53.681 52.037 -0.057 0.000 0.627 698 A CB -0.691 18.279 19.000 -0.051 0.000 0.815 698 A HN 0.394 nan 8.150 nan 0.000 0.443 699 A N 0.059 122.887 122.820 0.013 0.000 1.877 699 A HA 0.117 4.454 4.320 0.029 0.000 0.216 699 A C 2.536 180.163 177.584 0.072 0.000 1.186 699 A CA 2.261 54.322 52.037 0.040 0.000 0.620 699 A CB -1.135 17.893 19.000 0.047 0.000 0.822 699 A HN 1.082 nan 8.150 nan 0.000 0.443 700 A N -0.951 121.943 122.820 0.123 0.000 1.883 700 A HA -0.265 4.073 4.320 0.029 0.000 0.217 700 A C 2.156 179.825 177.584 0.142 0.000 1.186 700 A CA 1.936 54.080 52.037 0.178 0.000 0.624 700 A CB -0.688 18.529 19.000 0.360 0.000 0.822 700 A HN 0.642 nan 8.150 nan 0.000 0.444 701 Q N -0.929 118.933 119.800 0.103 0.000 2.061 701 Q HA -0.143 4.215 4.340 0.029 0.000 0.204 701 Q C 2.411 178.432 176.000 0.035 0.000 0.984 701 Q CA 1.712 57.542 55.803 0.045 0.000 0.846 701 Q CB -0.385 28.301 28.738 -0.086 0.000 0.902 701 Q HN 0.697 nan 8.270 nan 0.000 0.421 702 A N 0.369 123.203 122.820 0.024 0.000 1.972 702 A HA -0.069 4.269 4.320 0.029 0.000 0.219 702 A C 2.091 179.693 177.584 0.030 0.000 1.169 702 A CA 1.527 53.577 52.037 0.021 0.000 0.635 702 A CB -0.544 18.465 19.000 0.015 0.000 0.810 702 A HN 0.412 nan 8.150 nan 0.000 0.446 703 A N -1.988 120.856 122.820 0.041 0.000 2.208 703 A HA 0.410 4.748 4.320 0.029 0.000 0.209 703 A C 1.773 179.377 177.584 0.034 0.000 1.161 703 A CA 1.221 53.282 52.037 0.039 0.000 0.782 703 A CB -0.765 18.264 19.000 0.048 0.000 0.816 703 A HN 1.873 nan 8.150 nan 0.000 0.477 704 G N -1.048 107.776 108.800 0.040 0.000 2.132 704 G HA2 -0.231 3.746 3.960 0.029 0.000 0.234 704 G HA3 -0.231 3.746 3.960 0.029 0.000 0.234 704 G C 0.562 175.471 174.900 0.015 0.000 0.989 704 G CA 0.363 45.481 45.100 0.030 0.000 0.676 704 G HN 0.754 nan 8.290 nan 0.000 0.522 705 I N -0.482 120.101 120.570 0.022 0.000 4.018 705 I HA 0.236 4.424 4.170 0.029 0.000 0.337 705 I C 1.982 178.041 176.117 -0.097 0.000 1.327 705 I CA 0.625 61.900 61.300 -0.041 0.000 1.100 705 I CB 0.113 38.102 38.000 -0.018 0.000 1.025 705 I HN 0.331 nan 8.210 nan 0.000 0.396 706 H N 1.173 120.198 119.070 -0.075 0.000 2.319 706 H HA -0.213 4.361 4.556 0.029 0.000 0.299 706 H C 1.662 176.892 175.328 -0.164 0.000 1.092 706 H CA 2.407 58.415 56.048 -0.067 0.000 1.302 706 H CB 0.066 29.861 29.762 0.055 0.000 1.373 706 H HN 0.290 nan 8.280 nan 0.000 0.497 707 D N 0.135 120.385 120.400 -0.250 0.000 2.117 707 D HA -0.106 4.552 4.640 0.029 0.000 0.198 707 D C 2.250 178.322 176.300 -0.381 0.000 0.982 707 D CA 1.240 55.058 54.000 -0.303 0.000 0.828 707 D CB -0.464 40.269 40.800 -0.113 0.000 0.967 707 D HN 0.571 nan 8.370 nan 0.000 0.464 708 A N 1.018 123.608 122.820 -0.383 0.000 1.902 708 A HA -0.154 4.184 4.320 0.029 0.000 0.217 708 A C 2.366 179.302 177.584 -1.080 0.000 1.181 708 A CA 0.921 52.648 52.037 -0.517 0.000 0.623 708 A CB -0.722 18.051 19.000 -0.378 0.000 0.818 708 A HN 0.173 nan 8.150 nan 0.000 0.443 709 I N -0.539 119.333 120.570 -1.164 0.000 2.226 709 I HA -0.279 3.909 4.170 0.029 0.000 0.245 709 I C 2.544 178.156 176.117 -0.842 0.000 1.100 709 I CA 1.104 61.549 61.300 -1.425 0.000 1.374 709 I CB -0.289 37.063 38.000 -1.080 0.000 1.057 709 I HN 0.275 nan 8.210 nan 0.000 0.413 710 M N 0.233 119.436 119.600 -0.661 0.000 2.144 710 M HA -0.204 4.293 4.480 0.029 0.000 0.260 710 M C 2.440 178.597 176.300 -0.238 0.000 1.067 710 M CA 1.886 56.956 55.300 -0.383 0.000 1.095 710 M CB -1.312 31.062 32.600 -0.376 0.000 1.365 710 M HN 0.321 nan 8.290 nan 0.000 0.406 711 A N -0.411 122.243 122.820 -0.276 0.000 2.167 711 A HA 0.025 4.363 4.320 0.029 0.000 0.214 711 A C 0.646 178.260 177.584 0.049 0.000 1.151 711 A CA 0.035 52.006 52.037 -0.110 0.000 0.735 711 A CB -0.484 18.452 19.000 -0.107 0.000 0.802 711 A HN 0.232 nan 8.150 nan 0.000 0.467 712 F N -0.051 119.833 119.950 -0.110 0.000 2.553 712 F HA 0.232 4.777 4.527 0.029 0.000 0.356 712 F C -1.138 174.622 175.800 -0.066 0.000 1.142 712 F CA -1.955 55.990 58.000 -0.091 0.000 1.322 712 F CB -0.110 38.820 39.000 -0.118 0.000 1.126 712 F HN 0.007 nan 8.300 nan 0.000 0.599 713 P HA -0.155 nan 4.420 nan 0.000 0.218 713 P C 0.210 177.542 177.300 0.054 0.000 1.148 713 P CA 1.691 64.824 63.100 0.055 0.000 0.822 713 P CB 0.224 31.929 31.700 0.008 0.000 0.784 714 E N -1.221 119.020 120.200 0.069 0.000 2.651 714 E HA 0.299 4.667 4.350 0.029 0.000 0.208 714 E C 1.079 177.734 176.600 0.091 0.000 0.997 714 E CA 0.038 56.477 56.400 0.065 0.000 1.020 714 E CB 0.152 29.880 29.700 0.047 0.000 1.052 714 E HN 0.069 nan 8.360 nan 0.000 0.465 715 G N 1.623 110.481 108.800 0.097 0.000 2.634 715 G HA2 -0.408 3.570 3.960 0.029 0.000 0.309 715 G HA3 -0.408 3.570 3.960 0.029 0.000 0.309 715 G C 0.538 175.464 174.900 0.043 0.000 1.265 715 G CA 0.654 45.777 45.100 0.038 0.000 0.998 715 G HN 0.392 nan 8.290 nan 0.000 0.551 716 Y N 1.461 121.811 120.300 0.085 0.000 2.497 716 Y HA 0.019 4.587 4.550 0.029 0.000 0.292 716 Y C 3.029 178.987 175.900 0.096 0.000 1.137 716 Y CA 1.673 59.832 58.100 0.097 0.000 1.285 716 Y CB 0.103 38.609 38.460 0.076 0.000 0.991 716 Y HN 0.191 nan 8.280 nan 0.000 0.556 717 R N -0.379 120.239 120.500 0.196 0.000 2.310 717 R HA 0.094 4.452 4.340 0.029 0.000 0.202 717 R C 0.191 176.543 176.300 0.087 0.000 0.933 717 R CA 0.107 56.284 56.100 0.129 0.000 1.054 717 R CB -1.113 29.246 30.300 0.099 0.000 0.985 717 R HN 0.058 nan 8.270 nan 0.000 0.489 718 T N 3.087 117.696 114.554 0.091 0.000 2.831 718 T HA -0.011 4.356 4.350 0.029 0.000 0.291 718 T C 0.562 175.257 174.700 -0.009 0.000 0.981 718 T CA 0.261 62.377 62.100 0.027 0.000 1.174 718 T CB 0.605 69.486 68.868 0.022 0.000 0.929 718 T HN -0.021 nan 8.240 nan 0.000 0.532 719 Q N 2.788 122.568 119.800 -0.034 0.000 2.289 719 Q HA 0.302 4.660 4.340 0.029 0.000 0.273 719 Q C 0.509 176.457 176.000 -0.085 0.000 1.029 719 Q CA -0.108 55.674 55.803 -0.035 0.000 0.896 719 Q CB 0.939 29.659 28.738 -0.030 0.000 1.182 719 Q HN 0.657 nan 8.270 nan 0.000 0.385 720 V N -0.672 119.206 119.914 -0.061 0.000 3.221 720 V HA 0.985 5.122 4.120 0.029 0.000 0.305 720 V C 0.338 176.399 176.094 -0.055 0.000 1.263 720 V CA 0.093 62.340 62.300 -0.089 0.000 1.048 720 V CB 1.085 32.857 31.823 -0.085 0.000 1.203 720 V HN 0.977 nan 8.190 nan 0.000 0.476 721 G N -0.485 108.274 108.800 -0.068 0.000 2.698 721 G HA2 -0.203 3.774 3.960 0.029 0.000 0.225 721 G HA3 -0.203 3.774 3.960 0.029 0.000 0.225 721 G C 0.430 175.289 174.900 -0.068 0.000 1.345 721 G CA 0.779 45.838 45.100 -0.068 0.000 0.871 721 G HN 1.398 nan 8.290 nan 0.000 0.540 722 E N -0.076 120.086 120.200 -0.063 0.000 2.070 722 E HA -0.164 4.204 4.350 0.029 0.000 0.197 722 E C 2.192 178.765 176.600 -0.046 0.000 1.004 722 E CA 1.536 57.903 56.400 -0.055 0.000 0.805 722 E CB -0.061 29.610 29.700 -0.049 0.000 0.744 722 E HN 0.470 nan 8.360 nan 0.000 0.451 723 R N -0.284 120.195 120.500 -0.036 0.000 2.449 723 R HA 0.216 4.574 4.340 0.029 0.000 0.262 723 R C 0.339 176.615 176.300 -0.041 0.000 1.006 723 R CA 0.054 56.135 56.100 -0.032 0.000 1.104 723 R CB 1.084 31.372 30.300 -0.019 0.000 1.206 723 R HN 0.074 nan 8.270 nan 0.000 0.538 724 G N 0.005 108.770 108.800 -0.057 0.000 3.243 724 G HA2 0.340 4.318 3.960 0.029 0.000 0.248 724 G HA3 0.340 4.318 3.960 0.029 0.000 0.248 724 G C -1.366 173.467 174.900 -0.112 0.000 1.267 724 G CA -0.805 44.248 45.100 -0.078 0.000 0.906 724 G HN 0.079 nan 8.290 nan 0.000 0.592 725 L N 0.099 121.222 121.223 -0.168 0.000 2.453 725 L HA 0.420 4.777 4.340 0.029 0.000 0.272 725 L C 0.249 176.997 176.870 -0.204 0.000 1.182 725 L CA -0.165 54.538 54.840 -0.228 0.000 0.858 725 L CB 0.456 42.271 42.059 -0.407 0.000 1.120 725 L HN 0.315 nan 8.230 nan 0.000 0.474 726 K N 5.247 125.551 120.400 -0.160 0.000 2.378 726 K HA 0.331 4.669 4.320 0.029 0.000 0.288 726 K C -0.839 175.687 176.600 -0.123 0.000 1.057 726 K CA 0.259 56.475 56.287 -0.118 0.000 0.971 726 K CB 0.220 32.671 32.500 -0.082 0.000 0.975 726 K HN 0.509 nan 8.250 nan 0.000 0.475 727 L N 2.480 123.646 121.223 -0.095 0.000 2.375 727 L HA 0.275 4.632 4.340 0.029 0.000 0.271 727 L C 0.760 177.622 176.870 -0.014 0.000 1.107 727 L CA -0.724 54.096 54.840 -0.035 0.000 0.806 727 L CB 1.361 43.420 42.059 -0.000 0.000 1.146 727 L HN 0.714 nan 8.230 nan 0.000 0.447 728 S N 0.978 116.687 115.700 0.015 0.000 2.596 728 S HA 0.092 4.580 4.470 0.029 0.000 0.260 728 S C 1.303 175.902 174.600 -0.001 0.000 1.336 728 S CA -0.183 58.020 58.200 0.005 0.000 0.993 728 S CB 1.144 64.354 63.200 0.016 0.000 0.923 728 S HN 0.805 nan 8.310 nan 0.000 0.567 729 G N 0.652 109.446 108.800 -0.011 0.000 2.442 729 G HA2 -0.025 3.952 3.960 0.029 0.000 0.219 729 G HA3 -0.025 3.952 3.960 0.029 0.000 0.219 729 G C 1.316 176.212 174.900 -0.008 0.000 1.141 729 G CA 0.644 45.735 45.100 -0.016 0.000 0.763 729 G HN 0.999 nan 8.290 nan 0.000 0.554 730 G N 0.586 109.386 108.800 -0.001 0.000 2.404 730 G HA2 -0.113 3.864 3.960 0.029 0.000 0.215 730 G HA3 -0.113 3.864 3.960 0.029 0.000 0.215 730 G C 1.610 176.518 174.900 0.013 0.000 1.174 730 G CA 1.069 46.171 45.100 0.004 0.000 0.780 730 G HN 0.521 nan 8.290 nan 0.000 0.537 731 E N 0.416 120.632 120.200 0.026 0.000 2.077 731 E HA -0.089 4.278 4.350 0.029 0.000 0.193 731 E C 2.540 179.164 176.600 0.040 0.000 0.989 731 E CA 1.004 57.432 56.400 0.047 0.000 0.800 731 E CB -0.067 29.692 29.700 0.099 0.000 0.746 731 E HN 0.362 nan 8.360 nan 0.000 0.452 732 K N 0.708 121.120 120.400 0.021 0.000 2.032 732 K HA -0.232 4.106 4.320 0.029 0.000 0.209 732 K C 2.323 178.924 176.600 0.002 0.000 1.048 732 K CA 1.395 57.684 56.287 0.003 0.000 0.927 732 K CB -0.138 32.349 32.500 -0.022 0.000 0.712 732 K HN 0.069 nan 8.250 nan 0.000 0.441 733 Q N 0.898 120.698 119.800 -0.001 0.000 2.135 733 Q HA -0.155 4.202 4.340 0.029 0.000 0.204 733 Q C 1.968 177.976 176.000 0.014 0.000 0.981 733 Q CA 1.461 57.264 55.803 0.000 0.000 0.856 733 Q CB 0.133 28.868 28.738 -0.004 0.000 0.902 733 Q HN 0.214 nan 8.270 nan 0.000 0.425 734 R N -0.768 119.744 120.500 0.020 0.000 2.148 734 R HA -0.087 4.271 4.340 0.029 0.000 0.227 734 R C 2.246 178.573 176.300 0.044 0.000 1.103 734 R CA 1.084 57.202 56.100 0.030 0.000 0.983 734 R CB -0.130 30.186 30.300 0.027 0.000 0.874 734 R HN 0.154 nan 8.270 nan 0.000 0.451 735 V N 1.167 121.110 119.914 0.049 0.000 2.287 735 V HA -0.288 3.849 4.120 0.029 0.000 0.248 735 V C 2.492 178.627 176.094 0.069 0.000 1.053 735 V CA 2.068 64.408 62.300 0.068 0.000 1.027 735 V CB -0.747 31.114 31.823 0.063 0.000 0.646 735 V HN 0.411 nan 8.190 nan 0.000 0.447 736 A N -0.140 122.708 122.820 0.047 0.000 1.908 736 A HA -0.223 4.114 4.320 0.029 0.000 0.218 736 A C 2.176 179.789 177.584 0.048 0.000 1.181 736 A CA 2.212 54.277 52.037 0.046 0.000 0.627 736 A CB -0.594 18.417 19.000 0.018 0.000 0.818 736 A HN 0.530 nan 8.150 nan 0.000 0.445 737 I N -0.475 120.119 120.570 0.040 0.000 2.252 737 I HA -0.257 3.931 4.170 0.029 0.000 0.245 737 I C 2.952 179.097 176.117 0.046 0.000 1.102 737 I CA 1.020 62.342 61.300 0.037 0.000 1.385 737 I CB -0.355 37.663 38.000 0.030 0.000 1.064 737 I HN 0.366 nan 8.210 nan 0.000 0.414 738 A N 0.801 123.656 122.820 0.059 0.000 1.933 738 A HA -0.189 4.149 4.320 0.029 0.000 0.218 738 A C 2.370 179.997 177.584 0.072 0.000 1.175 738 A CA 1.309 53.388 52.037 0.069 0.000 0.628 738 A CB -0.533 18.521 19.000 0.091 0.000 0.814 738 A HN 0.298 nan 8.150 nan 0.000 0.444 739 R N -0.884 119.669 120.500 0.087 0.000 2.091 739 R HA -0.110 4.248 4.340 0.029 0.000 0.238 739 R C 2.212 178.543 176.300 0.053 0.000 1.136 739 R CA 1.971 58.128 56.100 0.094 0.000 0.959 739 R CB -0.655 29.729 30.300 0.140 0.000 0.856 739 R HN 0.541 nan 8.270 nan 0.000 0.437 740 T N 1.000 115.581 114.554 0.045 0.000 2.812 740 T HA -0.019 4.348 4.350 0.029 0.000 0.264 740 T C 1.893 176.605 174.700 0.020 0.000 1.042 740 T CA 0.928 63.044 62.100 0.027 0.000 1.140 740 T CB -0.102 68.781 68.868 0.026 0.000 0.870 740 T HN 0.121 nan 8.240 nan 0.000 0.445 741 I N 0.761 121.347 120.570 0.026 0.000 2.151 741 I HA -0.189 3.999 4.170 0.029 0.000 0.243 741 I C 2.303 178.429 176.117 0.014 0.000 1.080 741 I CA 1.021 62.334 61.300 0.022 0.000 1.339 741 I CB -0.357 37.659 38.000 0.026 0.000 1.039 741 I HN 0.158 nan 8.210 nan 0.000 0.409 742 L N 0.903 122.137 121.223 0.019 0.000 2.083 742 L HA -0.228 4.129 4.340 0.029 0.000 0.209 742 L C 2.421 179.285 176.870 -0.009 0.000 1.083 742 L CA 1.854 56.699 54.840 0.009 0.000 0.752 742 L CB -0.758 41.314 42.059 0.021 0.000 0.899 742 L HN 0.139 nan 8.230 nan 0.000 0.433 743 K N -0.257 120.135 120.400 -0.014 0.000 2.148 743 K HA -0.004 4.334 4.320 0.029 0.000 0.204 743 K C 0.887 177.465 176.600 -0.036 0.000 1.050 743 K CA 0.839 57.104 56.287 -0.036 0.000 0.942 743 K CB -0.097 32.379 32.500 -0.041 0.000 0.724 743 K HN 0.290 nan 8.250 nan 0.000 0.446 744 A N 1.439 124.249 122.820 -0.016 0.000 2.610 744 A HA -0.112 4.226 4.320 0.029 0.000 0.299 744 A C -2.259 175.312 177.584 -0.022 0.000 1.487 744 A CA 0.530 52.562 52.037 -0.009 0.000 0.743 744 A CB -1.947 17.049 19.000 -0.006 0.000 1.070 744 A HN 0.380 nan 8.150 nan 0.000 0.439 745 P HA 0.452 nan 4.420 nan 0.000 0.279 745 P C 1.204 178.486 177.300 -0.031 0.000 1.252 745 P CA 0.469 63.535 63.100 -0.056 0.000 0.811 745 P CB 0.885 32.567 31.700 -0.029 0.000 1.035 746 G N 0.568 109.296 108.800 -0.120 0.000 2.623 746 G HA2 0.147 4.125 3.960 0.029 0.000 0.214 746 G HA3 0.147 4.125 3.960 0.029 0.000 0.214 746 G C 0.518 175.553 174.900 0.225 0.000 1.138 746 G CA 0.090 45.239 45.100 0.083 0.000 0.794 746 G HN 0.428 nan 8.290 nan 0.000 0.535 747 I N 1.350 121.999 120.570 0.131 0.000 2.498 747 I HA 0.388 4.576 4.170 0.029 0.000 0.290 747 I C -0.989 175.194 176.117 0.110 0.000 1.032 747 I CA -0.867 60.534 61.300 0.168 0.000 1.073 747 I CB 2.534 40.669 38.000 0.225 0.000 1.251 747 I HN -0.182 nan 8.210 nan 0.000 0.426 748 I N 6.869 127.496 120.570 0.096 0.000 2.433 748 I HA 0.421 4.609 4.170 0.029 0.000 0.292 748 I C -0.553 175.599 176.117 0.059 0.000 1.001 748 I CA -0.556 60.783 61.300 0.064 0.000 1.119 748 I CB 1.848 39.875 38.000 0.046 0.000 1.289 748 I HN 0.359 nan 8.210 nan 0.000 0.438 749 L N 6.678 127.925 121.223 0.040 0.000 2.294 749 L HA 0.456 4.814 4.340 0.029 0.000 0.283 749 L C -0.690 176.171 176.870 -0.015 0.000 1.015 749 L CA -0.682 54.169 54.840 0.017 0.000 0.831 749 L CB 1.784 43.850 42.059 0.012 0.000 1.217 749 L HN 0.342 nan 8.230 nan 0.000 0.420 750 L N 3.468 124.686 121.223 -0.010 0.000 2.313 750 L HA 0.548 4.906 4.340 0.029 0.000 0.283 750 L C -0.871 175.994 176.870 -0.009 0.000 1.013 750 L CA 0.016 54.849 54.840 -0.010 0.000 0.816 750 L CB 1.654 43.714 42.059 0.002 0.000 1.236 750 L HN 0.381 nan 8.230 nan 0.000 0.419 751 D N 3.825 124.218 120.400 -0.011 0.000 2.453 751 D HA 0.243 4.901 4.640 0.029 0.000 0.238 751 D C -0.636 175.685 176.300 0.034 0.000 1.088 751 D CA -0.225 53.783 54.000 0.014 0.000 0.854 751 D CB 0.900 41.691 40.800 -0.016 0.000 1.076 751 D HN 0.602 nan 8.370 nan 0.000 0.533 752 E N 1.322 121.581 120.200 0.098 0.000 2.392 752 E HA 0.402 4.769 4.350 0.029 0.000 0.264 752 E C -0.051 176.555 176.600 0.009 0.000 1.024 752 E CA -0.455 56.003 56.400 0.095 0.000 0.903 752 E CB 1.044 30.850 29.700 0.177 0.000 0.963 752 E HN 0.517 nan 8.360 nan 0.000 0.432 753 A N 1.830 124.615 122.820 -0.059 0.000 2.386 753 A HA 0.073 4.410 4.320 0.029 0.000 0.248 753 A C 1.238 178.665 177.584 -0.262 0.000 1.082 753 A CA 0.072 52.025 52.037 -0.139 0.000 0.789 753 A CB 0.320 19.268 19.000 -0.086 0.000 1.025 753 A HN 0.784 nan 8.150 nan 0.000 0.490 754 T N -0.887 113.472 114.554 -0.325 0.000 3.054 754 T HA 0.078 4.445 4.350 0.029 0.000 0.259 754 T C 1.002 175.609 174.700 -0.155 0.000 1.092 754 T CA 0.738 62.641 62.100 -0.328 0.000 1.121 754 T CB -0.646 68.017 68.868 -0.342 0.000 0.912 754 T HN 1.019 nan 8.240 nan 0.000 0.489 755 S N 1.114 116.745 115.700 -0.116 0.000 2.645 755 S HA 0.761 5.249 4.470 0.029 0.000 0.266 755 S C -0.113 174.452 174.600 -0.058 0.000 1.258 755 S CA -0.540 57.616 58.200 -0.074 0.000 0.990 755 S CB 1.161 64.324 63.200 -0.063 0.000 0.967 755 S HN 0.854 nan 8.310 nan 0.000 0.556 756 A N 0.538 123.332 122.820 -0.042 0.000 2.515 756 A HA 0.785 5.123 4.320 0.029 0.000 0.296 756 A C -0.639 176.929 177.584 -0.026 0.000 1.094 756 A CA -1.081 50.938 52.037 -0.030 0.000 0.718 756 A CB 0.862 19.847 19.000 -0.025 0.000 1.307 756 A HN 0.822 nan 8.150 nan 0.000 0.408 757 L N 0.365 121.576 121.223 -0.020 0.000 2.491 757 L HA 0.405 4.763 4.340 0.029 0.000 0.264 757 L C 0.282 177.144 176.870 -0.014 0.000 1.053 757 L CA -1.190 53.640 54.840 -0.017 0.000 0.858 757 L CB 0.480 42.532 42.059 -0.013 0.000 1.519 757 L HN 0.901 nan 8.230 nan 0.000 0.508 758 D N -1.036 119.356 120.400 -0.012 0.000 2.364 758 D HA -0.068 4.589 4.640 0.029 0.000 0.236 758 D C 0.717 177.012 176.300 -0.009 0.000 1.221 758 D CA -0.053 53.941 54.000 -0.011 0.000 0.891 758 D CB 0.580 41.374 40.800 -0.009 0.000 1.190 758 D HN 0.546 nan 8.370 nan 0.000 0.449 759 T N 0.768 115.317 114.554 -0.009 0.000 2.665 759 T HA -0.217 4.150 4.350 0.029 0.000 0.268 759 T C 1.924 176.622 174.700 -0.005 0.000 1.035 759 T CA 1.874 63.969 62.100 -0.007 0.000 1.151 759 T CB -0.387 68.477 68.868 -0.007 0.000 0.862 759 T HN 0.528 nan 8.240 nan 0.000 0.438 760 S N 0.937 116.635 115.700 -0.005 0.000 2.343 760 S HA -0.147 4.340 4.470 0.029 0.000 0.219 760 S C 2.176 176.774 174.600 -0.002 0.000 1.033 760 S CA 1.064 59.262 58.200 -0.003 0.000 1.014 760 S CB -0.588 62.610 63.200 -0.003 0.000 0.915 760 S HN 0.456 nan 8.310 nan 0.000 0.435 761 N N 0.526 119.224 118.700 -0.003 0.000 2.104 761 N HA -0.134 4.623 4.740 0.029 0.000 0.190 761 N C 1.741 177.249 175.510 -0.002 0.000 1.024 761 N CA 1.189 54.237 53.050 -0.003 0.000 0.853 761 N CB -0.337 38.147 38.487 -0.004 0.000 1.008 761 N HN 0.351 nan 8.380 nan 0.000 0.424 762 E N 1.363 121.561 120.200 -0.004 0.000 2.058 762 E HA -0.116 4.252 4.350 0.029 0.000 0.194 762 E C 2.027 178.627 176.600 0.001 0.000 0.997 762 E CA 0.939 57.337 56.400 -0.003 0.000 0.801 762 E CB -0.208 29.490 29.700 -0.005 0.000 0.746 762 E HN 0.289 nan 8.360 nan 0.000 0.450 763 R N -0.171 120.330 120.500 0.001 0.000 2.073 763 R HA -0.096 4.262 4.340 0.029 0.000 0.234 763 R C 2.284 178.586 176.300 0.004 0.000 1.134 763 R CA 1.272 57.374 56.100 0.003 0.000 0.952 763 R CB -0.352 29.950 30.300 0.003 0.000 0.850 763 R HN 0.143 nan 8.270 nan 0.000 0.433 764 A N 1.480 124.302 122.820 0.003 0.000 1.883 764 A HA -0.165 4.173 4.320 0.029 0.000 0.217 764 A C 2.087 179.675 177.584 0.006 0.000 1.186 764 A CA 1.318 53.358 52.037 0.005 0.000 0.624 764 A CB -0.443 18.559 19.000 0.003 0.000 0.822 764 A HN 0.135 nan 8.150 nan 0.000 0.444 765 I N -0.222 120.351 120.570 0.005 0.000 2.179 765 I HA -0.213 3.974 4.170 0.029 0.000 0.242 765 I C 2.531 178.653 176.117 0.008 0.000 1.088 765 I CA 1.247 62.551 61.300 0.006 0.000 1.357 765 I CB -1.627 36.375 38.000 0.004 0.000 1.051 765 I HN 0.360 nan 8.210 nan 0.000 0.409 766 Q N 0.871 120.676 119.800 0.007 0.000 2.135 766 Q HA -0.112 4.245 4.340 0.029 0.000 0.204 766 Q C 2.434 178.440 176.000 0.010 0.000 0.981 766 Q CA 1.846 57.655 55.803 0.010 0.000 0.856 766 Q CB -0.632 28.112 28.738 0.010 0.000 0.902 766 Q HN 0.566 nan 8.270 nan 0.000 0.425 767 A N 0.496 123.322 122.820 0.009 0.000 1.877 767 A HA -0.148 4.189 4.320 0.029 0.000 0.216 767 A C 2.486 180.077 177.584 0.011 0.000 1.186 767 A CA 1.766 53.809 52.037 0.010 0.000 0.620 767 A CB -0.561 18.445 19.000 0.009 0.000 0.822 767 A HN 0.339 nan 8.150 nan 0.000 0.443 768 S N -0.020 115.687 115.700 0.012 0.000 2.353 768 S HA -0.151 4.336 4.470 0.029 0.000 0.222 768 S C 1.870 176.479 174.600 0.015 0.000 1.035 768 S CA 1.584 59.793 58.200 0.014 0.000 1.025 768 S CB -0.540 62.669 63.200 0.015 0.000 0.902 768 S HN 0.486 nan 8.310 nan 0.000 0.440 769 L N 1.179 122.411 121.223 0.014 0.000 2.012 769 L HA -0.205 4.153 4.340 0.029 0.000 0.210 769 L C 2.813 179.692 176.870 0.015 0.000 1.073 769 L CA 1.326 56.175 54.840 0.015 0.000 0.748 769 L CB -0.743 41.324 42.059 0.013 0.000 0.891 769 L HN 0.346 nan 8.230 nan 0.000 0.431 770 A N 0.008 122.837 122.820 0.014 0.000 1.917 770 A HA -0.328 4.010 4.320 0.029 0.000 0.219 770 A C 2.346 179.938 177.584 0.015 0.000 1.182 770 A CA 2.418 54.462 52.037 0.013 0.000 0.633 770 A CB -0.557 18.449 19.000 0.011 0.000 0.819 770 A HN 0.379 nan 8.150 nan 0.000 0.448 771 K N -0.743 119.666 120.400 0.015 0.000 2.057 771 K HA -0.065 4.273 4.320 0.029 0.000 0.207 771 K C 1.792 178.403 176.600 0.019 0.000 1.049 771 K CA 1.461 57.757 56.287 0.016 0.000 0.931 771 K CB -0.335 32.174 32.500 0.015 0.000 0.714 771 K HN 0.208 nan 8.250 nan 0.000 0.440 772 V N 0.285 120.211 119.914 0.020 0.000 2.759 772 V HA -0.186 3.952 4.120 0.029 0.000 0.256 772 V C 1.592 177.702 176.094 0.026 0.000 1.080 772 V CA 1.599 63.912 62.300 0.023 0.000 1.101 772 V CB -0.246 31.591 31.823 0.023 0.000 0.698 772 V HN 0.573 nan 8.190 nan 0.000 0.477 773 C N 0.899 120.214 119.300 0.025 0.000 2.539 773 C HA 0.467 4.944 4.460 0.029 0.000 0.268 773 C C 1.574 176.583 174.990 0.030 0.000 1.395 773 C CA -0.382 58.653 59.018 0.029 0.000 1.757 773 C CB -1.621 26.133 27.740 0.023 0.000 1.851 773 C HN 0.635 nan 8.230 nan 0.000 0.545 774 A N 1.690 124.526 122.820 0.026 0.000 2.546 774 A HA 0.286 4.624 4.320 0.029 0.000 0.243 774 A C 0.805 178.409 177.584 0.033 0.000 1.063 774 A CA 0.345 52.398 52.037 0.026 0.000 0.757 774 A CB -0.052 18.960 19.000 0.021 0.000 0.991 774 A HN 0.663 nan 8.150 nan 0.000 0.503 775 N N -0.274 118.446 118.700 0.034 0.000 2.828 775 N HA -0.149 4.609 4.740 0.029 0.000 0.248 775 N C -0.285 175.261 175.510 0.060 0.000 1.044 775 N CA 1.819 54.894 53.050 0.042 0.000 0.851 775 N CB -0.869 37.642 38.487 0.040 0.000 1.136 775 N HN 0.846 nan 8.380 nan 0.000 0.572 776 R N -0.116 120.422 120.500 0.063 0.000 2.670 776 R HA 0.409 4.766 4.340 0.029 0.000 0.289 776 R C -0.378 175.974 176.300 0.086 0.000 0.965 776 R CA -0.570 55.583 56.100 0.087 0.000 0.899 776 R CB 1.243 31.591 30.300 0.080 0.000 1.173 776 R HN -0.111 nan 8.270 nan 0.000 0.456 777 T N 2.256 116.880 114.554 0.117 0.000 2.817 777 T HA 0.097 4.465 4.350 0.029 0.000 0.295 777 T C -0.064 174.694 174.700 0.098 0.000 0.958 777 T CA 0.472 62.637 62.100 0.107 0.000 1.157 777 T CB 0.426 69.379 68.868 0.140 0.000 0.898 777 T HN 0.401 nan 8.240 nan 0.000 0.536 778 T N 4.551 119.143 114.554 0.064 0.000 2.841 778 T HA 0.537 4.905 4.350 0.029 0.000 0.285 778 T C -0.121 174.591 174.700 0.020 0.000 0.991 778 T CA -0.565 61.563 62.100 0.046 0.000 0.966 778 T CB 0.833 69.719 68.868 0.029 0.000 0.962 778 T HN 0.432 nan 8.240 nan 0.000 0.438 779 I N 3.101 123.682 120.570 0.019 0.000 2.362 779 I HA 0.579 4.767 4.170 0.029 0.000 0.289 779 I C -0.508 175.589 176.117 -0.033 0.000 0.994 779 I CA -1.113 60.169 61.300 -0.031 0.000 1.158 779 I CB 1.809 39.794 38.000 -0.024 0.000 1.315 779 I HN 0.265 nan 8.210 nan 0.000 0.451 780 V N 7.839 127.719 119.914 -0.056 0.000 2.540 780 V HA 0.420 4.558 4.120 0.029 0.000 0.302 780 V C -0.428 175.632 176.094 -0.057 0.000 1.035 780 V CA -0.464 61.812 62.300 -0.039 0.000 0.873 780 V CB 2.244 34.055 31.823 -0.020 0.000 0.992 780 V HN 0.412 nan 8.190 nan 0.000 0.428 781 V N 7.667 127.558 119.914 -0.038 0.000 2.387 781 V HA 0.570 4.708 4.120 0.029 0.000 0.260 781 V C 0.820 176.882 176.094 -0.053 0.000 1.054 781 V CA 0.384 62.652 62.300 -0.053 0.000 0.967 781 V CB 0.639 32.453 31.823 -0.014 0.000 1.036 781 V HN 1.067 nan 8.190 nan 0.000 0.481 782 A N 4.275 127.018 122.820 -0.129 0.000 2.306 782 A HA 0.644 4.982 4.320 0.029 0.000 0.314 782 A C 0.540 177.949 177.584 -0.292 0.000 1.164 782 A CA -0.377 51.601 52.037 -0.098 0.000 0.822 782 A CB 0.495 19.467 19.000 -0.047 0.000 1.130 782 A HN 0.911 nan 8.150 nan 0.000 0.496 783 H N 1.200 120.276 119.070 0.010 0.000 3.091 783 H HA 0.140 4.715 4.556 0.031 0.000 0.249 783 H C 0.001 175.335 175.328 0.009 0.000 0.985 783 H CA -0.108 55.945 56.048 0.008 0.000 1.177 783 H CB 0.466 30.225 29.762 -0.005 0.000 1.456 783 H HN 0.526 nan 8.280 nan 0.000 0.467 784 R N 1.949 122.520 120.500 0.118 0.000 2.390 784 R HA 0.143 4.500 4.340 0.029 0.000 0.291 784 R C 1.353 177.692 176.300 0.065 0.000 1.070 784 R CA -0.191 55.952 56.100 0.070 0.000 1.014 784 R CB 1.260 31.592 30.300 0.053 0.000 1.007 784 R HN 0.198 nan 8.270 nan 0.000 0.466 785 L N 1.301 122.558 121.223 0.057 0.000 2.079 785 L HA -0.265 4.093 4.340 0.029 0.000 0.210 785 L C 2.328 179.257 176.870 0.099 0.000 1.081 785 L CA 1.951 56.857 54.840 0.110 0.000 0.752 785 L CB -0.617 41.484 42.059 0.070 0.000 0.896 785 L HN 0.671 nan 8.230 nan 0.000 0.433 786 S N -1.441 114.292 115.700 0.055 0.000 2.382 786 S HA -0.178 4.310 4.470 0.029 0.000 0.228 786 S C 1.924 176.534 174.600 0.018 0.000 1.027 786 S CA 1.642 59.861 58.200 0.031 0.000 0.991 786 S CB -0.820 62.394 63.200 0.023 0.000 0.823 786 S HN 0.370 nan 8.310 nan 0.000 0.469 787 T N 2.267 116.838 114.554 0.028 0.000 2.746 787 T HA -0.003 4.365 4.350 0.029 0.000 0.267 787 T C 1.906 176.614 174.700 0.014 0.000 1.039 787 T CA 1.448 63.559 62.100 0.019 0.000 1.142 787 T CB -0.504 68.379 68.868 0.026 0.000 0.866 787 T HN 0.330 nan 8.240 nan 0.000 0.444 788 V N 1.119 121.057 119.914 0.040 0.000 2.379 788 V HA -0.091 4.047 4.120 0.029 0.000 0.245 788 V C 2.670 178.758 176.094 -0.009 0.000 1.044 788 V CA 1.018 63.353 62.300 0.058 0.000 1.036 788 V CB -0.735 31.197 31.823 0.182 0.000 0.664 788 V HN 0.289 nan 8.190 nan 0.000 0.453 789 V N 0.952 120.800 119.914 -0.110 0.000 2.469 789 V HA -0.225 3.913 4.120 0.029 0.000 0.251 789 V C 1.998 178.024 176.094 -0.113 0.000 1.064 789 V CA 1.999 64.116 62.300 -0.305 0.000 1.066 789 V CB -0.737 30.883 31.823 -0.339 0.000 0.667 789 V HN 0.607 nan 8.190 nan 0.000 0.461 790 N N -0.278 118.389 118.700 -0.055 0.000 2.299 790 N HA 0.192 4.950 4.740 0.029 0.000 0.187 790 N C 0.693 176.190 175.510 -0.022 0.000 1.099 790 N CA 0.553 53.586 53.050 -0.028 0.000 0.867 790 N CB 0.298 38.776 38.487 -0.015 0.000 0.974 790 N HN 0.470 nan 8.380 nan 0.000 0.477 791 A N 0.810 123.614 122.820 -0.027 0.000 2.445 791 A HA 0.082 4.419 4.320 0.029 0.000 0.242 791 A C 0.892 178.454 177.584 -0.037 0.000 1.075 791 A CA -0.097 51.920 52.037 -0.033 0.000 0.777 791 A CB 0.496 19.469 19.000 -0.044 0.000 1.013 791 A HN 0.066 nan 8.150 nan 0.000 0.493 792 D N -0.404 119.975 120.400 -0.036 0.000 2.224 792 D HA -0.027 4.631 4.640 0.029 0.000 0.205 792 D C 0.682 176.950 176.300 -0.053 0.000 0.965 792 D CA 1.469 55.448 54.000 -0.035 0.000 0.852 792 D CB 0.317 41.103 40.800 -0.023 0.000 0.947 792 D HN 0.684 nan 8.370 nan 0.000 0.494 793 Q N -0.248 119.509 119.800 -0.073 0.000 2.426 793 Q HA 0.465 4.823 4.340 0.029 0.000 0.278 793 Q C -1.970 173.950 176.000 -0.133 0.000 1.007 793 Q CA -0.511 55.231 55.803 -0.100 0.000 0.850 793 Q CB 1.861 30.546 28.738 -0.089 0.000 1.427 793 Q HN -0.097 nan 8.270 nan 0.000 0.391 794 I N 3.731 124.203 120.570 -0.164 0.000 2.465 794 I HA 0.401 4.588 4.170 0.029 0.000 0.291 794 I C -0.941 175.067 176.117 -0.183 0.000 1.014 794 I CA -0.769 60.424 61.300 -0.179 0.000 1.093 794 I CB 1.709 39.563 38.000 -0.244 0.000 1.267 794 I HN 0.478 nan 8.210 nan 0.000 0.431 795 L N 6.640 127.756 121.223 -0.180 0.000 2.287 795 L HA 0.514 4.872 4.340 0.029 0.000 0.287 795 L C -0.540 176.275 176.870 -0.091 0.000 1.022 795 L CA -0.989 53.758 54.840 -0.156 0.000 0.814 795 L CB 1.683 43.602 42.059 -0.233 0.000 1.217 795 L HN 0.257 nan 8.230 nan 0.000 0.420 796 V N 4.929 124.816 119.914 -0.044 0.000 2.385 796 V HA 0.312 4.450 4.120 0.029 0.000 0.269 796 V C 0.356 176.452 176.094 0.004 0.000 1.043 796 V CA -0.213 62.095 62.300 0.014 0.000 0.906 796 V CB 1.179 33.039 31.823 0.062 0.000 0.995 796 V HN 0.436 nan 8.190 nan 0.000 0.467 797 I N 5.315 125.887 120.570 0.003 0.000 2.378 797 I HA 0.553 4.740 4.170 0.029 0.000 0.291 797 I C -0.094 176.037 176.117 0.024 0.000 0.992 797 I CA -0.563 60.742 61.300 0.009 0.000 1.154 797 I CB 1.523 39.523 38.000 0.001 0.000 1.315 797 I HN 0.564 nan 8.210 nan 0.000 0.448 798 K N 5.051 125.469 120.400 0.030 0.000 2.471 798 K HA 0.275 4.612 4.320 0.029 0.000 0.252 798 K C -0.978 175.644 176.600 0.038 0.000 0.938 798 K CA -0.684 55.623 56.287 0.034 0.000 0.796 798 K CB 1.792 34.312 32.500 0.033 0.000 1.161 798 K HN 0.496 nan 8.250 nan 0.000 0.425 799 D N 1.982 122.408 120.400 0.044 0.000 2.689 799 D HA -0.188 4.470 4.640 0.029 0.000 0.237 799 D C 0.736 177.067 176.300 0.052 0.000 1.148 799 D CA 1.808 55.836 54.000 0.048 0.000 0.656 799 D CB -1.094 39.729 40.800 0.039 0.000 1.050 799 D HN 1.100 nan 8.370 nan 0.000 0.426 800 G N -1.707 107.131 108.800 0.063 0.000 2.168 800 G HA2 -0.364 3.614 3.960 0.029 0.000 0.263 800 G HA3 -0.364 3.614 3.960 0.029 0.000 0.263 800 G C 0.466 175.397 174.900 0.051 0.000 0.977 800 G CA 0.527 45.671 45.100 0.073 0.000 0.659 800 G HN 0.640 nan 8.290 nan 0.000 0.533 801 C N 0.395 119.718 119.300 0.039 0.000 2.456 801 C HA 0.663 5.141 4.460 0.029 0.000 0.325 801 C C 0.875 175.884 174.990 0.031 0.000 1.217 801 C CA -1.043 57.992 59.018 0.029 0.000 1.687 801 C CB 1.117 28.871 27.740 0.023 0.000 2.270 801 C HN 0.405 nan 8.230 nan 0.000 0.499 802 I N 3.531 124.122 120.570 0.035 0.000 2.406 802 I HA 0.081 4.268 4.170 0.029 0.000 0.293 802 I C 1.253 177.383 176.117 0.021 0.000 1.101 802 I CA 0.244 61.559 61.300 0.025 0.000 1.334 802 I CB 0.541 38.563 38.000 0.037 0.000 1.421 802 I HN 0.721 nan 8.210 nan 0.000 0.513 803 V N 2.530 122.454 119.914 0.018 0.000 3.307 803 V HA 0.230 4.368 4.120 0.029 0.000 0.253 803 V C 0.477 176.579 176.094 0.015 0.000 1.149 803 V CA 0.605 62.917 62.300 0.020 0.000 1.112 803 V CB -0.762 31.077 31.823 0.026 0.000 0.777 803 V HN 0.854 nan 8.190 nan 0.000 0.464 804 E N 1.161 121.364 120.200 0.005 0.000 2.401 804 E HA 0.681 5.048 4.350 0.029 0.000 0.280 804 E C -1.051 175.522 176.600 -0.044 0.000 1.039 804 E CA -1.195 55.198 56.400 -0.013 0.000 0.814 804 E CB 1.699 31.396 29.700 -0.005 0.000 1.275 804 E HN 0.512 nan 8.360 nan 0.000 0.448 805 R N 0.251 120.710 120.500 -0.067 0.000 2.663 805 R HA 0.854 5.212 4.340 0.029 0.000 0.267 805 R C -0.638 175.589 176.300 -0.121 0.000 1.038 805 R CA -0.385 55.655 56.100 -0.100 0.000 0.886 805 R CB 2.008 32.268 30.300 -0.066 0.000 1.249 805 R HN 0.969 nan 8.270 nan 0.000 0.463 806 G N 1.323 110.029 108.800 -0.158 0.000 2.343 806 G HA2 0.142 4.119 3.960 0.029 0.000 0.289 806 G HA3 0.142 4.119 3.960 0.029 0.000 0.289 806 G C -1.446 173.344 174.900 -0.184 0.000 1.295 806 G CA -1.210 43.803 45.100 -0.145 0.000 0.869 806 G HN 0.541 nan 8.290 nan 0.000 0.522 807 R N -0.784 119.624 120.500 -0.152 0.000 2.738 807 R HA 0.251 4.609 4.340 0.029 0.000 0.268 807 R C 1.538 177.713 176.300 -0.208 0.000 1.062 807 R CA 0.215 56.230 56.100 -0.141 0.000 1.158 807 R CB 0.411 30.656 30.300 -0.093 0.000 1.046 807 R HN 0.810 nan 8.270 nan 0.000 0.493 808 H N 1.784 120.695 119.070 -0.264 0.000 2.289 808 H HA -0.211 4.362 4.556 0.029 0.000 0.294 808 H C 1.074 176.243 175.328 -0.265 0.000 1.095 808 H CA 2.588 58.450 56.048 -0.311 0.000 1.256 808 H CB 0.292 29.929 29.762 -0.209 0.000 1.359 808 H HN 0.620 nan 8.280 nan 0.000 0.487 809 E N 0.083 120.087 120.200 -0.327 0.000 2.106 809 E HA -0.013 4.354 4.350 0.029 0.000 0.192 809 E C 2.392 178.829 176.600 -0.273 0.000 0.984 809 E CA 1.069 57.260 56.400 -0.349 0.000 0.806 809 E CB -0.482 29.125 29.700 -0.154 0.000 0.750 809 E HN 0.620 nan 8.360 nan 0.000 0.458 810 A N 0.523 123.216 122.820 -0.211 0.000 1.933 810 A HA -0.116 4.222 4.320 0.029 0.000 0.218 810 A C 2.142 179.616 177.584 -0.183 0.000 1.175 810 A CA 1.039 52.978 52.037 -0.164 0.000 0.628 810 A CB -0.551 18.370 19.000 -0.131 0.000 0.814 810 A HN 0.205 nan 8.150 nan 0.000 0.444 811 L N -0.644 120.419 121.223 -0.266 0.000 2.156 811 L HA -0.083 4.274 4.340 0.029 0.000 0.208 811 L C 2.468 179.280 176.870 -0.097 0.000 1.095 811 L CA 0.538 55.239 54.840 -0.232 0.000 0.770 811 L CB -0.428 41.319 42.059 -0.520 0.000 0.914 811 L HN 0.370 nan 8.230 nan 0.000 0.439 812 L N -0.318 120.787 121.223 -0.196 0.000 2.017 812 L HA -0.205 4.153 4.340 0.029 0.000 0.208 812 L C 2.810 179.619 176.870 -0.101 0.000 1.073 812 L CA 1.868 56.610 54.840 -0.164 0.000 0.745 812 L CB -0.669 41.157 42.059 -0.388 0.000 0.894 812 L HN 0.411 nan 8.230 nan 0.000 0.432 813 S N -0.522 115.106 115.700 -0.120 0.000 2.461 813 S HA -0.155 4.332 4.470 0.029 0.000 0.228 813 S C 1.965 176.536 174.600 -0.048 0.000 1.005 813 S CA 0.486 58.641 58.200 -0.074 0.000 0.942 813 S CB -0.213 62.941 63.200 -0.076 0.000 0.776 813 S HN 0.255 nan 8.310 nan 0.000 0.514 814 R N 2.409 122.878 120.500 -0.052 0.000 2.127 814 R HA 0.069 4.426 4.340 0.029 0.000 0.238 814 R C 1.568 177.864 176.300 -0.007 0.000 1.134 814 R CA 1.395 57.476 56.100 -0.031 0.000 0.975 814 R CB -1.413 28.865 30.300 -0.036 0.000 0.865 814 R HN 0.742 nan 8.270 nan 0.000 0.447 815 G N -1.419 107.384 108.800 0.005 0.000 2.246 815 G HA2 -0.203 3.775 3.960 0.029 0.000 0.273 815 G HA3 -0.203 3.775 3.960 0.029 0.000 0.273 815 G C 0.290 175.211 174.900 0.034 0.000 1.055 815 G CA 0.438 45.551 45.100 0.022 0.000 0.851 815 G HN 0.781 nan 8.290 nan 0.000 0.500 816 G N -1.656 107.173 108.800 0.048 0.000 2.945 816 G HA2 0.529 4.507 3.960 0.029 0.000 0.156 816 G HA3 0.529 4.507 3.960 0.029 0.000 0.156 816 G C 1.218 176.164 174.900 0.077 0.000 1.375 816 G CA 0.620 45.752 45.100 0.054 0.000 1.039 816 G HN 0.860 nan 8.290 nan 0.000 0.586 817 V N -0.500 119.464 119.914 0.083 0.000 2.453 817 V HA -0.069 4.069 4.120 0.029 0.000 0.247 817 V C 2.200 178.367 176.094 0.122 0.000 1.048 817 V CA 2.020 64.370 62.300 0.084 0.000 1.049 817 V CB -0.702 31.162 31.823 0.068 0.000 0.672 817 V HN 0.564 nan 8.190 nan 0.000 0.457 818 Y N 1.191 121.511 120.300 0.033 0.000 2.181 818 Y HA -0.202 4.365 4.550 0.028 0.000 0.288 818 Y C 2.328 178.287 175.900 0.099 0.000 1.146 818 Y CA 2.065 60.200 58.100 0.059 0.000 1.164 818 Y CB -0.527 37.946 38.460 0.022 0.000 0.982 818 Y HN 0.264 nan 8.280 nan 0.000 0.515 819 A N 0.034 122.977 122.820 0.205 0.000 1.902 819 A HA -0.188 4.150 4.320 0.029 0.000 0.217 819 A C 1.912 179.558 177.584 0.104 0.000 1.181 819 A CA 1.954 54.073 52.037 0.138 0.000 0.623 819 A CB -0.798 18.261 19.000 0.099 0.000 0.818 819 A HN 0.537 nan 8.150 nan 0.000 0.443 820 D N -0.617 119.826 120.400 0.071 0.000 2.117 820 D HA -0.167 4.491 4.640 0.029 0.000 0.197 820 D C 1.908 178.220 176.300 0.022 0.000 0.987 820 D CA 1.410 55.438 54.000 0.045 0.000 0.829 820 D CB -0.414 40.407 40.800 0.034 0.000 0.961 820 D HN 0.376 nan 8.370 nan 0.000 0.460 821 M N -0.266 119.331 119.600 -0.006 0.000 2.080 821 M HA -0.175 4.323 4.480 0.029 0.000 0.260 821 M C 2.086 178.354 176.300 -0.054 0.000 1.068 821 M CA 1.435 56.704 55.300 -0.051 0.000 1.109 821 M CB -0.818 31.724 32.600 -0.096 0.000 1.342 821 M HN 0.272 nan 8.290 nan 0.000 0.405 822 W N 1.431 122.584 121.300 -0.245 0.000 2.358 822 W HA -0.269 4.408 4.660 0.028 0.000 0.303 822 W C 2.209 178.678 176.519 -0.084 0.000 1.208 822 W CA 2.017 59.252 57.345 -0.183 0.000 1.274 822 W CB -0.581 28.774 29.460 -0.175 0.000 1.138 822 W HN 0.510 nan 8.180 nan 0.000 0.515 823 Q N 0.453 120.318 119.800 0.108 0.000 2.084 823 Q HA -0.260 4.097 4.340 0.029 0.000 0.202 823 Q C 2.391 178.357 176.000 -0.056 0.000 0.978 823 Q CA 1.846 57.670 55.803 0.034 0.000 0.844 823 Q CB -0.540 28.238 28.738 0.066 0.000 0.898 823 Q HN 0.291 nan 8.270 nan 0.000 0.426 824 L N 1.298 122.484 121.223 -0.061 0.000 2.017 824 L HA -0.240 4.118 4.340 0.029 0.000 0.208 824 L C 2.500 179.291 176.870 -0.132 0.000 1.073 824 L CA 2.445 57.239 54.840 -0.077 0.000 0.745 824 L CB -0.674 41.351 42.059 -0.057 0.000 0.894 824 L HN 0.384 nan 8.230 nan 0.000 0.432 825 Q N -0.919 118.756 119.800 -0.208 0.000 2.124 825 Q HA -0.243 4.114 4.340 0.029 0.000 0.202 825 Q C 2.014 177.835 176.000 -0.298 0.000 0.977 825 Q CA 2.012 57.649 55.803 -0.277 0.000 0.850 825 Q CB -0.864 27.649 28.738 -0.374 0.000 0.901 825 Q HN 0.639 nan 8.270 nan 0.000 0.429 826 Q N 0.322 119.918 119.800 -0.339 0.000 2.084 826 Q HA 0.085 4.443 4.340 0.029 0.000 0.202 826 Q C 0.391 176.307 176.000 -0.140 0.000 0.978 826 Q CA 0.991 56.640 55.803 -0.257 0.000 0.844 826 Q CB -0.181 28.436 28.738 -0.202 0.000 0.898 826 Q HN 0.584 nan 8.270 nan 0.000 0.426 827 G N -1.111 107.625 108.800 -0.107 0.000 2.663 827 G HA2 -0.067 3.911 3.960 0.029 0.000 0.686 827 G HA3 -0.067 3.911 3.960 0.029 0.000 0.686 827 G C -0.422 174.453 174.900 -0.042 0.000 1.288 827 G CA -0.390 44.669 45.100 -0.068 0.000 0.836 827 G HN 0.462 nan 8.290 nan 0.000 0.584 828 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 828 Q HA 0.000 4.358 4.340 0.029 0.000 0.214 828 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 828 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 828 Q HN 0.000 nan 8.270 nan 0.000 0.481