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 1qvc_1_D DATA FIRST_RESID 601 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLGGRQGGGA PAGGNIGGGQ PQGGWGQPQQ 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 601 A HA 0.000 nan 4.320 nan 0.000 0.244 601 A C 0.000 177.587 177.584 0.005 0.000 1.274 601 A CA 0.000 52.040 52.037 0.004 0.000 0.836 601 A CB 0.000 19.003 19.000 0.005 0.000 0.831 602 S N 1.206 116.909 115.700 0.005 0.000 2.564 602 S HA 0.484 4.954 4.470 -0.000 0.000 0.141 602 S C 0.275 174.879 174.600 0.005 0.000 1.474 602 S CA -0.080 58.123 58.200 0.005 0.000 1.236 602 S CB 0.490 63.693 63.200 0.005 0.000 1.481 602 S HN 0.898 nan 8.310 nan 0.000 0.397 603 R N 1.338 121.842 120.500 0.006 0.000 2.357 603 R HA 0.260 4.600 4.340 -0.000 0.000 0.094 603 R C 0.838 177.142 176.300 0.008 0.000 0.858 603 R CA 0.758 56.862 56.100 0.007 0.000 2.620 603 R CB -0.394 29.909 30.300 0.006 0.000 1.431 603 R HN 0.771 nan 8.270 nan 0.000 0.514 604 G N 1.342 110.146 108.800 0.008 0.000 2.774 604 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.279 604 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.279 604 G C -0.587 174.318 174.900 0.010 0.000 1.372 604 G CA 0.035 45.140 45.100 0.009 0.000 0.913 604 G HN 0.197 nan 8.290 nan 0.000 0.562 605 V N 0.989 120.909 119.914 0.010 0.000 2.555 605 V HA 0.631 4.751 4.120 -0.000 0.000 0.302 605 V C 0.000 176.101 176.094 0.012 0.000 1.038 605 V CA -0.519 61.787 62.300 0.011 0.000 0.887 605 V CB 1.952 33.781 31.823 0.010 0.000 0.991 605 V HN 0.947 nan 8.190 nan 0.000 0.434 606 N N 3.795 122.503 118.700 0.013 0.000 2.716 606 N HA 0.327 5.067 4.740 -0.000 0.000 0.253 606 N C -1.020 174.497 175.510 0.011 0.000 1.170 606 N CA -0.464 52.595 53.050 0.014 0.000 0.807 606 N CB 1.105 39.603 38.487 0.018 0.000 1.183 606 N HN 0.778 nan 8.380 nan 0.000 0.524 607 K N 2.062 122.466 120.400 0.006 0.000 2.426 607 K HA 0.544 4.864 4.320 -0.000 0.000 0.254 607 K C -1.481 175.109 176.600 -0.017 0.000 0.936 607 K CA -0.636 55.650 56.287 -0.002 0.000 0.801 607 K CB 1.380 33.881 32.500 0.002 0.000 1.139 607 K HN 0.059 nan 8.250 nan 0.000 0.424 608 V N 6.062 125.955 119.914 -0.035 0.000 2.417 608 V HA 0.479 4.598 4.120 -0.000 0.000 0.291 608 V C -0.352 175.668 176.094 -0.123 0.000 1.024 608 V CA -0.726 61.533 62.300 -0.069 0.000 0.861 608 V CB 1.353 33.136 31.823 -0.067 0.000 0.985 608 V HN 0.707 nan 8.190 nan 0.000 0.436 609 I N 6.320 126.800 120.570 -0.150 0.000 2.410 609 I HA 0.527 4.697 4.170 -0.000 0.000 0.286 609 I C -0.853 175.092 176.117 -0.286 0.000 1.009 609 I CA -0.286 60.869 61.300 -0.241 0.000 1.111 609 I CB 1.516 39.429 38.000 -0.145 0.000 1.262 609 I HN 0.362 nan 8.210 nan 0.000 0.443 610 L N 6.860 127.844 121.223 -0.399 0.000 2.408 610 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 610 L C -0.889 175.796 176.870 -0.307 0.000 0.986 610 L CA -0.947 53.690 54.840 -0.339 0.000 0.820 610 L CB 2.483 44.323 42.059 -0.365 0.000 1.303 610 L HN 0.195 nan 8.230 nan 0.000 0.411 611 V N 1.759 121.572 119.914 -0.169 0.000 2.443 611 V HA 0.931 5.051 4.120 -0.000 0.000 0.293 611 V C 0.160 176.218 176.094 -0.060 0.000 1.021 611 V CA -0.156 62.106 62.300 -0.064 0.000 0.848 611 V CB 1.406 33.246 31.823 0.028 0.000 0.998 611 V HN 0.968 nan 8.190 nan 0.000 0.424 612 G N 4.093 112.865 108.800 -0.046 0.000 2.548 612 G HA2 0.452 4.412 3.960 -0.000 0.000 0.301 612 G HA3 0.452 4.412 3.960 -0.000 0.000 0.301 612 G C -1.751 173.136 174.900 -0.022 0.000 1.349 612 G CA -0.931 44.142 45.100 -0.045 0.000 0.792 612 G HN 0.594 nan 8.290 nan 0.000 0.481 613 N N -0.666 118.017 118.700 -0.028 0.000 2.405 613 N HA 0.597 5.337 4.740 -0.000 0.000 0.299 613 N C -0.620 174.917 175.510 0.046 0.000 1.075 613 N CA -0.649 52.406 53.050 0.008 0.000 0.884 613 N CB 2.059 40.551 38.487 0.008 0.000 1.194 613 N HN 0.290 nan 8.380 nan 0.000 0.491 614 L N 0.851 122.118 121.223 0.074 0.000 2.456 614 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 614 L C 1.546 178.525 176.870 0.181 0.000 1.189 614 L CA 0.566 55.476 54.840 0.117 0.000 0.846 614 L CB 0.428 42.536 42.059 0.081 0.000 1.111 614 L HN 0.889 nan 8.230 nan 0.000 0.475 615 G N 2.004 110.978 108.800 0.290 0.000 3.502 615 G HA2 0.299 4.259 3.960 -0.000 0.000 0.267 615 G HA3 0.299 4.259 3.960 -0.000 0.000 0.267 615 G C 0.067 175.045 174.900 0.130 0.000 1.090 615 G CA 0.074 45.378 45.100 0.340 0.000 0.795 615 G HN 0.550 nan 8.290 nan 0.000 0.535 616 Q N -0.548 119.306 119.800 0.091 0.000 2.869 616 Q HA 0.199 4.539 4.340 -0.000 0.000 0.322 616 Q C -1.944 174.072 176.000 0.028 0.000 0.832 616 Q CA -0.746 55.077 55.803 0.033 0.000 0.791 616 Q CB 0.938 29.676 28.738 0.000 0.000 1.412 616 Q HN 0.116 nan 8.270 nan 0.000 0.483 617 D N 2.048 122.452 120.400 0.007 0.000 2.210 617 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 617 D C -2.459 173.837 176.300 -0.007 0.000 1.078 617 D CA -1.127 52.875 54.000 0.004 0.000 0.875 617 D CB 1.114 41.912 40.800 -0.003 0.000 1.175 617 D HN 0.154 nan 8.370 nan 0.000 0.440 618 P HA -0.030 nan 4.420 nan 0.000 0.243 618 P C -0.576 176.705 177.300 -0.032 0.000 1.134 618 P CA 0.164 63.252 63.100 -0.020 0.000 1.109 618 P CB 0.003 31.695 31.700 -0.013 0.000 1.140 619 E N 4.141 124.314 120.200 -0.045 0.000 1.944 619 E HA 0.108 4.458 4.350 -0.000 0.000 0.272 619 E C -0.593 175.970 176.600 -0.063 0.000 1.195 619 E CA -0.173 56.197 56.400 -0.049 0.000 0.926 619 E CB -0.263 29.400 29.700 -0.062 0.000 1.051 619 E HN 0.060 nan 8.360 nan 0.000 0.404 620 V N 5.651 125.540 119.914 -0.041 0.000 2.546 620 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 620 V C 0.341 176.427 176.094 -0.012 0.000 1.050 620 V CA -0.336 61.932 62.300 -0.052 0.000 0.981 620 V CB 1.286 33.100 31.823 -0.015 0.000 0.990 620 V HN 0.608 nan 8.190 nan 0.000 0.474 621 R N 3.283 123.746 120.500 -0.062 0.000 2.515 621 R HA 0.406 4.745 4.340 -0.000 0.000 0.291 621 R C -1.904 174.382 176.300 -0.022 0.000 1.046 621 R CA -0.614 55.494 56.100 0.012 0.000 0.914 621 R CB 1.304 31.591 30.300 -0.022 0.000 1.191 621 R HN 0.616 nan 8.270 nan 0.000 0.435 622 Y N 3.874 124.171 120.300 -0.006 0.000 2.299 622 Y HA 0.355 4.905 4.550 0.000 0.000 0.326 622 Y C 0.563 176.472 175.900 0.016 0.000 1.164 622 Y CA -0.097 58.009 58.100 0.010 0.000 1.234 622 Y CB 1.493 39.957 38.460 0.006 0.000 1.219 622 Y HN 0.334 nan 8.280 nan 0.000 0.497 623 M N 4.974 124.655 119.600 0.134 0.000 2.243 623 M HA 0.327 4.807 4.480 -0.000 0.000 0.324 623 M C -2.458 173.898 176.300 0.093 0.000 1.031 623 M CA -2.017 53.340 55.300 0.095 0.000 0.949 623 M CB 1.710 34.352 32.600 0.071 0.000 1.615 623 M HN 0.312 nan 8.290 nan 0.000 0.430 624 P HA -0.152 nan 4.420 nan 0.000 0.170 624 P C -0.560 176.769 177.300 0.049 0.000 0.837 624 P CA 1.266 64.401 63.100 0.057 0.000 1.279 624 P CB -0.399 31.325 31.700 0.040 0.000 1.424 625 N N 0.546 119.282 118.700 0.060 0.000 2.179 625 N HA 0.033 4.773 4.740 -0.000 0.000 0.315 625 N C 0.873 176.419 175.510 0.061 0.000 1.141 625 N CA 0.544 53.622 53.050 0.047 0.000 0.892 625 N CB -0.246 38.262 38.487 0.034 0.000 1.942 625 N HN 0.311 nan 8.380 nan 0.000 0.827 626 G N 0.241 109.100 108.800 0.098 0.000 2.472 626 G HA2 0.098 4.058 3.960 -0.000 0.000 0.217 626 G HA3 0.098 4.058 3.960 -0.000 0.000 0.217 626 G C 0.485 175.484 174.900 0.164 0.000 2.125 626 G CA 0.250 45.428 45.100 0.130 0.000 1.637 626 G HN 0.932 nan 8.290 nan 0.000 0.548 627 G N 1.524 110.374 108.800 0.083 0.000 2.349 627 G HA2 0.519 4.479 3.960 -0.000 0.000 0.232 627 G HA3 0.519 4.479 3.960 -0.000 0.000 0.232 627 G C 0.444 175.295 174.900 -0.081 0.000 1.240 627 G CA 1.342 46.458 45.100 0.027 0.000 0.870 627 G HN 1.765 nan 8.290 nan 0.000 0.528 628 A N 0.814 123.449 122.820 -0.308 0.000 2.269 628 A HA 0.841 5.161 4.320 -0.000 0.000 0.327 628 A C -0.433 176.979 177.584 -0.286 0.000 1.112 628 A CA -0.558 51.103 52.037 -0.628 0.000 0.865 628 A CB 1.789 19.900 19.000 -1.481 0.000 1.227 628 A HN 1.207 nan 8.150 nan 0.000 0.498 629 V N -0.450 119.286 119.914 -0.295 0.000 2.709 629 V HA 0.717 4.837 4.120 -0.000 0.000 0.308 629 V C -0.057 175.864 176.094 -0.287 0.000 1.062 629 V CA -0.298 61.823 62.300 -0.298 0.000 0.901 629 V CB 1.621 33.297 31.823 -0.245 0.000 1.003 629 V HN 1.350 nan 8.190 nan 0.000 0.425 630 A N 3.035 125.667 122.820 -0.313 0.000 2.311 630 A HA 0.749 5.069 4.320 -0.000 0.000 0.306 630 A C -0.509 176.940 177.584 -0.225 0.000 1.189 630 A CA -0.599 51.309 52.037 -0.215 0.000 0.791 630 A CB 0.357 19.263 19.000 -0.156 0.000 1.172 630 A HN 0.871 nan 8.150 nan 0.000 0.481 631 N N 2.039 120.632 118.700 -0.178 0.000 2.500 631 N HA 0.497 5.237 4.740 -0.000 0.000 0.236 631 N C -0.668 174.780 175.510 -0.104 0.000 1.022 631 N CA 0.039 52.991 53.050 -0.164 0.000 0.935 631 N CB 0.807 39.192 38.487 -0.171 0.000 1.147 631 N HN 0.649 nan 8.380 nan 0.000 0.512 632 I N 0.551 121.074 120.570 -0.079 0.000 2.793 632 I HA 0.402 4.572 4.170 -0.000 0.000 0.313 632 I C 0.146 176.275 176.117 0.019 0.000 0.998 632 I CA -0.588 60.697 61.300 -0.025 0.000 1.140 632 I CB 1.720 39.710 38.000 -0.016 0.000 1.327 632 I HN 0.264 nan 8.210 nan 0.000 0.491 633 T N 4.851 119.451 114.554 0.076 0.000 2.840 633 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 633 T C -0.519 174.324 174.700 0.238 0.000 0.991 633 T CA -0.447 61.755 62.100 0.171 0.000 0.964 633 T CB 0.964 69.937 68.868 0.175 0.000 0.954 633 T HN 0.232 nan 8.240 nan 0.000 0.438 634 L N 2.305 123.669 121.223 0.234 0.000 2.330 634 L HA 0.898 5.238 4.340 -0.000 0.000 0.271 634 L C -0.054 176.863 176.870 0.079 0.000 1.013 634 L CA -1.080 53.849 54.840 0.149 0.000 0.816 634 L CB 1.722 43.827 42.059 0.076 0.000 1.287 634 L HN 0.710 nan 8.230 nan 0.000 0.435 635 A N 0.954 123.671 122.820 -0.172 0.000 2.365 635 A HA 0.857 5.177 4.320 -0.000 0.000 0.318 635 A C -0.520 176.894 177.584 -0.283 0.000 1.091 635 A CA -0.435 51.264 52.037 -0.564 0.000 0.763 635 A CB 1.668 19.908 19.000 -1.267 0.000 1.248 635 A HN 0.660 nan 8.150 nan 0.000 0.442 636 T N -0.944 113.469 114.554 -0.236 0.000 2.906 636 T HA 0.859 5.209 4.350 -0.000 0.000 0.295 636 T C -0.332 174.280 174.700 -0.147 0.000 1.061 636 T CA -0.131 61.903 62.100 -0.110 0.000 1.000 636 T CB 1.505 70.389 68.868 0.026 0.000 1.103 636 T HN 1.776 nan 8.240 nan 0.000 0.486 637 S N 0.486 116.131 115.700 -0.092 0.000 2.579 637 S HA 0.728 5.198 4.470 -0.000 0.000 0.272 637 S C -1.603 172.984 174.600 -0.021 0.000 1.141 637 S CA -1.084 57.074 58.200 -0.070 0.000 0.843 637 S CB 1.951 65.100 63.200 -0.085 0.000 1.122 637 S HN 0.863 nan 8.310 nan 0.000 0.468 638 E N 0.519 120.724 120.200 0.009 0.000 2.248 638 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 638 E C -1.348 175.291 176.600 0.065 0.000 0.877 638 E CA -0.868 55.554 56.400 0.037 0.000 0.759 638 E CB 2.263 32.005 29.700 0.070 0.000 1.182 638 E HN 0.543 nan 8.360 nan 0.000 0.418 639 S N 2.293 118.027 115.700 0.057 0.000 2.530 639 S HA 0.311 4.781 4.470 -0.000 0.000 0.322 639 S C -1.491 173.182 174.600 0.121 0.000 1.085 639 S CA -0.812 57.439 58.200 0.085 0.000 1.096 639 S CB 0.683 63.909 63.200 0.044 0.000 0.988 639 S HN 0.390 nan 8.310 nan 0.000 0.466 640 W N 4.546 125.845 121.300 -0.002 0.000 2.520 640 W HA 0.380 5.040 4.660 0.000 0.000 0.323 640 W C 0.152 176.671 176.519 0.001 0.000 1.062 640 W CA -1.106 56.239 57.345 -0.000 0.000 1.215 640 W CB 1.341 30.801 29.460 0.000 0.000 1.340 640 W HN 0.683 nan 8.180 nan 0.000 0.516 641 R N 2.591 123.301 120.500 0.350 0.000 1.963 641 R HA 0.179 4.519 4.340 -0.000 0.000 0.193 641 R C 0.575 177.086 176.300 0.352 0.000 1.437 641 R CA 0.624 56.877 56.100 0.255 0.000 1.176 641 R CB -1.136 29.229 30.300 0.108 0.000 0.864 641 R HN 0.363 nan 8.270 nan 0.000 0.495 642 D N -1.691 118.914 120.400 0.341 0.000 5.134 642 D HA -0.173 4.467 4.640 -0.000 0.000 0.314 642 D C -0.209 176.170 176.300 0.132 0.000 2.492 642 D CA 1.393 55.556 54.000 0.272 0.000 1.177 642 D CB 0.011 40.984 40.800 0.288 0.000 1.155 642 D HN 0.395 nan 8.370 nan 0.000 1.318 643 K N -1.347 119.102 120.400 0.081 0.000 2.648 643 K HA 0.380 4.700 4.320 -0.000 0.000 0.194 643 K C 1.583 178.194 176.600 0.019 0.000 1.721 643 K CA 0.552 56.865 56.287 0.045 0.000 1.183 643 K CB -0.474 32.051 32.500 0.043 0.000 1.618 643 K HN 0.342 nan 8.250 nan 0.000 0.595 644 A N 1.009 123.838 122.820 0.015 0.000 1.997 644 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 644 A C 2.012 179.580 177.584 -0.027 0.000 1.172 644 A CA 2.720 54.753 52.037 -0.006 0.000 0.645 644 A CB -0.510 18.483 19.000 -0.011 0.000 0.813 644 A HN 0.256 nan 8.150 nan 0.000 0.454 645 T N -2.963 111.565 114.554 -0.043 0.000 3.054 645 T HA 0.487 4.837 4.350 -0.000 0.000 0.255 645 T C 0.711 175.392 174.700 -0.033 0.000 1.035 645 T CA 1.396 63.462 62.100 -0.057 0.000 0.941 645 T CB -0.161 68.642 68.868 -0.109 0.000 1.026 645 T HN 1.200 nan 8.240 nan 0.000 0.533 646 G N 0.353 109.146 108.800 -0.011 0.000 2.374 646 G HA2 0.097 4.057 3.960 -0.000 0.000 0.067 646 G HA3 0.097 4.057 3.960 -0.000 0.000 0.067 646 G C -0.399 174.513 174.900 0.021 0.000 1.023 646 G CA 0.267 45.369 45.100 0.003 0.000 1.131 646 G HN 0.198 nan 8.290 nan 0.000 0.436 647 E N -0.835 119.383 120.200 0.030 0.000 3.312 647 E HA 0.352 4.702 4.350 -0.000 0.000 0.178 647 E C 0.103 176.743 176.600 0.066 0.000 1.204 647 E CA 0.574 56.999 56.400 0.043 0.000 1.335 647 E CB 0.462 30.181 29.700 0.033 0.000 1.680 647 E HN 0.373 nan 8.360 nan 0.000 0.503 648 M N 1.477 121.114 119.600 0.063 0.000 2.165 648 M HA 0.436 4.916 4.480 -0.000 0.000 0.283 648 M C -0.400 175.947 176.300 0.078 0.000 0.978 648 M CA -0.500 54.851 55.300 0.084 0.000 0.948 648 M CB 2.288 34.926 32.600 0.065 0.000 1.599 648 M HN -0.148 nan 8.290 nan 0.000 0.450 649 K N 1.730 122.194 120.400 0.107 0.000 2.211 649 K HA 0.720 5.040 4.320 -0.000 0.000 0.237 649 K C -1.138 175.526 176.600 0.106 0.000 1.002 649 K CA -0.199 56.137 56.287 0.081 0.000 0.885 649 K CB 2.171 34.696 32.500 0.041 0.000 1.136 649 K HN 0.849 nan 8.250 nan 0.000 0.448 650 E N 1.316 121.563 120.200 0.078 0.000 2.397 650 E HA 0.099 4.449 4.350 -0.000 0.000 0.293 650 E C -1.567 175.067 176.600 0.057 0.000 0.930 650 E CA -0.364 56.081 56.400 0.076 0.000 0.793 650 E CB 1.383 31.117 29.700 0.057 0.000 1.259 650 E HN 0.295 nan 8.360 nan 0.000 0.406 651 Q N 2.086 121.920 119.800 0.057 0.000 2.293 651 Q HA 0.372 4.712 4.340 -0.000 0.000 0.261 651 Q C -1.040 174.959 176.000 -0.001 0.000 0.960 651 Q CA -0.414 55.411 55.803 0.036 0.000 0.882 651 Q CB 2.037 30.802 28.738 0.045 0.000 1.275 651 Q HN 0.666 nan 8.270 nan 0.000 0.445 652 T N 0.133 114.670 114.554 -0.028 0.000 2.847 652 T HA 0.422 4.772 4.350 -0.000 0.000 0.291 652 T C -0.299 174.258 174.700 -0.238 0.000 0.998 652 T CA -0.893 61.116 62.100 -0.150 0.000 0.967 652 T CB 1.334 70.091 68.868 -0.185 0.000 0.954 652 T HN 0.221 nan 8.240 nan 0.000 0.441 653 E N 2.864 122.898 120.200 -0.277 0.000 2.283 653 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 653 E C -1.090 175.184 176.600 -0.544 0.000 1.027 653 E CA -0.350 55.860 56.400 -0.315 0.000 0.843 653 E CB 0.941 30.469 29.700 -0.287 0.000 1.062 653 E HN 0.732 nan 8.360 nan 0.000 0.401 654 W N 2.084 123.240 121.300 -0.239 0.000 2.329 654 W HA 0.213 4.873 4.660 0.000 0.000 0.312 654 W C 0.051 176.419 176.519 -0.252 0.000 1.054 654 W CA -0.528 56.722 57.345 -0.158 0.000 1.245 654 W CB 0.631 30.057 29.460 -0.056 0.000 1.255 654 W HN 0.416 nan 8.180 nan 0.000 0.436 655 H N 2.180 121.360 119.070 0.183 0.000 2.489 655 H HA 0.397 4.953 4.556 0.000 0.000 0.322 655 H C 0.201 175.612 175.328 0.138 0.000 1.091 655 H CA -0.753 55.372 56.048 0.128 0.000 1.291 655 H CB 0.995 30.784 29.762 0.045 0.000 1.436 655 H HN -0.040 nan 8.280 nan 0.000 0.480 656 R N 2.877 123.516 120.500 0.231 0.000 2.210 656 R HA 0.279 4.619 4.340 -0.000 0.000 0.338 656 R C -1.187 175.170 176.300 0.095 0.000 1.062 656 R CA -0.464 55.719 56.100 0.139 0.000 0.902 656 R CB 0.465 30.846 30.300 0.135 0.000 1.050 656 R HN 0.400 nan 8.270 nan 0.000 0.461 657 V N 4.433 124.373 119.914 0.043 0.000 2.540 657 V HA 0.416 4.536 4.120 -0.000 0.000 0.302 657 V C -0.091 175.957 176.094 -0.077 0.000 1.035 657 V CA -0.856 61.442 62.300 -0.003 0.000 0.873 657 V CB 2.338 34.159 31.823 -0.004 0.000 0.992 657 V HN 0.331 nan 8.190 nan 0.000 0.428 658 V N 6.174 126.018 119.914 -0.115 0.000 2.513 658 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 658 V C -0.301 175.571 176.094 -0.370 0.000 1.035 658 V CA -0.526 61.608 62.300 -0.277 0.000 0.889 658 V CB 1.819 33.457 31.823 -0.308 0.000 0.988 658 V HN 0.645 nan 8.190 nan 0.000 0.440 659 L N 4.098 125.013 121.223 -0.514 0.000 2.333 659 L HA 0.718 5.058 4.340 -0.000 0.000 0.269 659 L C -1.235 175.223 176.870 -0.687 0.000 1.010 659 L CA -0.364 54.231 54.840 -0.409 0.000 0.818 659 L CB 2.077 44.016 42.059 -0.199 0.000 1.306 659 L HN 0.454 nan 8.230 nan 0.000 0.430 660 F N -0.107 119.814 119.950 -0.049 0.000 2.576 660 F HA 0.745 5.272 4.527 -0.000 0.000 0.313 660 F C 0.819 176.584 175.800 -0.058 0.000 1.078 660 F CA -0.154 57.807 58.000 -0.063 0.000 0.921 660 F CB 1.864 40.835 39.000 -0.047 0.000 1.232 660 F HN 0.676 nan 8.300 nan 0.000 0.459 661 G N 2.249 111.115 108.800 0.110 0.000 2.569 661 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.259 661 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.259 661 G C 1.063 175.972 174.900 0.016 0.000 1.263 661 G CA 0.420 45.548 45.100 0.047 0.000 0.928 661 G HN 0.917 nan 8.290 nan 0.000 0.572 662 K N -0.760 119.660 120.400 0.033 0.000 2.077 662 K HA -0.171 4.149 4.320 -0.000 0.000 0.213 662 K C 2.654 179.275 176.600 0.037 0.000 1.051 662 K CA 2.279 58.589 56.287 0.038 0.000 0.929 662 K CB -0.323 32.203 32.500 0.044 0.000 0.715 662 K HN 0.337 nan 8.250 nan 0.000 0.451 663 L N 0.377 121.620 121.223 0.033 0.000 2.187 663 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 663 L C 2.543 179.415 176.870 0.004 0.000 1.100 663 L CA 1.868 56.725 54.840 0.028 0.000 0.765 663 L CB -1.606 40.469 42.059 0.026 0.000 0.904 663 L HN 0.332 nan 8.230 nan 0.000 0.437 664 A N -0.862 121.938 122.820 -0.032 0.000 1.897 664 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 664 A C 2.206 179.760 177.584 -0.050 0.000 1.181 664 A CA 0.960 52.947 52.037 -0.083 0.000 0.620 664 A CB -0.248 18.657 19.000 -0.157 0.000 0.821 664 A HN 0.280 nan 8.150 nan 0.000 0.443 665 E N -0.023 120.162 120.200 -0.025 0.000 2.150 665 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 665 E C 2.187 178.814 176.600 0.046 0.000 0.985 665 E CA 1.103 57.510 56.400 0.012 0.000 0.814 665 E CB -0.331 29.393 29.700 0.041 0.000 0.752 665 E HN 0.381 nan 8.360 nan 0.000 0.466 666 V N 1.333 121.302 119.914 0.092 0.000 2.270 666 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 666 V C 2.473 178.698 176.094 0.219 0.000 1.043 666 V CA 1.775 64.206 62.300 0.218 0.000 1.014 666 V CB -0.900 31.027 31.823 0.173 0.000 0.645 666 V HN 0.239 nan 8.190 nan 0.000 0.447 667 A N -0.605 122.278 122.820 0.106 0.000 1.883 667 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 667 A C 2.564 180.175 177.584 0.044 0.000 1.186 667 A CA 2.492 54.573 52.037 0.074 0.000 0.624 667 A CB -0.960 18.049 19.000 0.016 0.000 0.822 667 A HN 0.475 nan 8.150 nan 0.000 0.444 668 S N -0.589 115.113 115.700 0.004 0.000 2.359 668 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 668 S C 1.878 176.442 174.600 -0.061 0.000 1.035 668 S CA 1.891 60.078 58.200 -0.022 0.000 1.018 668 S CB -0.336 62.854 63.200 -0.017 0.000 0.876 668 S HN 0.680 nan 8.310 nan 0.000 0.448 669 E N -1.583 118.534 120.200 -0.139 0.000 2.299 669 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 669 E C 1.251 177.587 176.600 -0.439 0.000 0.998 669 E CA 0.803 57.006 56.400 -0.328 0.000 0.851 669 E CB 0.076 29.476 29.700 -0.500 0.000 0.795 669 E HN 0.653 nan 8.360 nan 0.000 0.492 670 Y N -0.200 120.104 120.300 0.008 0.000 2.594 670 Y HA 0.215 4.765 4.550 0.000 0.000 0.283 670 Y C 0.816 176.721 175.900 0.008 0.000 1.140 670 Y CA -0.263 57.842 58.100 0.008 0.000 1.261 670 Y CB 0.255 38.719 38.460 0.008 0.000 1.358 670 Y HN -0.167 nan 8.280 nan 0.000 0.513 671 L N 2.616 123.937 121.223 0.163 0.000 2.416 671 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 671 L C 0.054 176.959 176.870 0.058 0.000 1.161 671 L CA 0.061 54.958 54.840 0.095 0.000 0.845 671 L CB 0.266 42.369 42.059 0.072 0.000 1.119 671 L HN 0.112 nan 8.230 nan 0.000 0.464 672 R N 1.361 121.893 120.500 0.053 0.000 2.831 672 R HA 0.312 4.652 4.340 -0.000 0.000 0.266 672 R C -0.986 175.340 176.300 0.044 0.000 1.051 672 R CA -1.505 54.619 56.100 0.040 0.000 0.943 672 R CB 1.026 31.347 30.300 0.036 0.000 1.228 672 R HN 0.264 nan 8.270 nan 0.000 0.467 673 K N 0.513 120.938 120.400 0.042 0.000 2.437 673 K HA 0.142 4.462 4.320 -0.000 0.000 0.277 673 K C 0.842 177.474 176.600 0.054 0.000 1.073 673 K CA 1.764 58.083 56.287 0.053 0.000 1.105 673 K CB -0.542 31.985 32.500 0.045 0.000 0.881 673 K HN 0.739 nan 8.250 nan 0.000 0.475 674 G N 2.236 111.074 108.800 0.063 0.000 2.259 674 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 674 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 674 G C -0.156 174.771 174.900 0.044 0.000 1.001 674 G CA 0.010 45.141 45.100 0.053 0.000 0.627 674 G HN 0.646 nan 8.290 nan 0.000 0.501 675 S N 1.579 117.306 115.700 0.046 0.000 2.575 675 S HA 0.332 4.802 4.470 -0.000 0.000 0.295 675 S C 0.345 174.967 174.600 0.037 0.000 1.267 675 S CA 0.291 58.516 58.200 0.043 0.000 1.074 675 S CB 1.315 64.546 63.200 0.051 0.000 0.829 675 S HN 0.605 nan 8.310 nan 0.000 0.497 676 Q N 2.024 121.842 119.800 0.030 0.000 2.259 676 Q HA 0.611 4.951 4.340 -0.000 0.000 0.249 676 Q C -0.857 175.163 176.000 0.033 0.000 0.914 676 Q CA -0.298 55.521 55.803 0.026 0.000 0.904 676 Q CB 1.061 29.812 28.738 0.021 0.000 1.213 676 Q HN 0.527 nan 8.270 nan 0.000 0.428 677 V N 3.920 123.855 119.914 0.034 0.000 3.147 677 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 677 V C -2.071 174.065 176.094 0.071 0.000 1.209 677 V CA -0.671 61.660 62.300 0.052 0.000 1.023 677 V CB 2.239 34.083 31.823 0.035 0.000 1.059 677 V HN 0.839 nan 8.190 nan 0.000 0.435 678 Y N 4.471 124.756 120.300 -0.025 0.000 2.377 678 Y HA 0.831 5.381 4.550 -0.000 0.000 0.339 678 Y C -0.690 175.193 175.900 -0.029 0.000 1.011 678 Y CA -0.505 57.577 58.100 -0.030 0.000 1.093 678 Y CB 1.679 40.123 38.460 -0.027 0.000 1.201 678 Y HN 0.614 nan 8.280 nan 0.000 0.455 679 I N 4.566 124.768 120.570 -0.614 0.000 2.769 679 I HA 0.342 4.512 4.170 -0.000 0.000 0.298 679 I C -1.315 174.503 176.117 -0.499 0.000 1.128 679 I CA -0.541 60.532 61.300 -0.380 0.000 1.031 679 I CB 2.481 40.351 38.000 -0.216 0.000 1.235 679 I HN 0.609 nan 8.210 nan 0.000 0.423 680 E N 3.166 123.237 120.200 -0.214 0.000 2.244 680 E HA 0.666 5.016 4.350 -0.000 0.000 0.260 680 E C -0.679 175.887 176.600 -0.057 0.000 0.884 680 E CA -0.498 55.826 56.400 -0.127 0.000 0.777 680 E CB 2.139 31.840 29.700 0.002 0.000 1.197 680 E HN 0.790 nan 8.360 nan 0.000 0.416 681 G N 2.019 110.785 108.800 -0.056 0.000 2.870 681 G HA2 0.485 4.445 3.960 -0.000 0.000 0.299 681 G HA3 0.485 4.445 3.960 -0.000 0.000 0.299 681 G C -1.432 173.465 174.900 -0.004 0.000 1.324 681 G CA -0.613 44.478 45.100 -0.014 0.000 0.808 681 G HN 0.416 nan 8.290 nan 0.000 0.535 682 Q N -0.867 118.944 119.800 0.019 0.000 2.451 682 Q HA 0.674 5.014 4.340 -0.000 0.000 0.281 682 Q C -1.322 174.701 176.000 0.038 0.000 1.099 682 Q CA -0.960 54.857 55.803 0.024 0.000 0.806 682 Q CB 2.561 31.316 28.738 0.029 0.000 1.419 682 Q HN 0.389 nan 8.270 nan 0.000 0.427 683 L N 1.940 123.187 121.223 0.040 0.000 2.319 683 L HA 0.472 4.812 4.340 -0.000 0.000 0.280 683 L C 0.017 176.926 176.870 0.065 0.000 1.099 683 L CA -0.231 54.643 54.840 0.056 0.000 0.828 683 L CB 0.745 42.836 42.059 0.054 0.000 1.150 683 L HN 0.609 nan 8.230 nan 0.000 0.442 684 R N 2.034 122.584 120.500 0.083 0.000 2.561 684 R HA 0.465 4.805 4.340 -0.000 0.000 0.297 684 R C -1.265 175.102 176.300 0.111 0.000 0.969 684 R CA -0.452 55.701 56.100 0.089 0.000 0.879 684 R CB 1.804 32.161 30.300 0.095 0.000 1.178 684 R HN 0.486 nan 8.270 nan 0.000 0.445 685 T N 5.268 119.885 114.554 0.105 0.000 2.756 685 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 685 T C -0.575 174.210 174.700 0.141 0.000 0.985 685 T CA -0.655 61.523 62.100 0.129 0.000 0.955 685 T CB 0.536 69.463 68.868 0.098 0.000 0.930 685 T HN 0.616 nan 8.240 nan 0.000 0.451 686 R N 1.947 122.566 120.500 0.199 0.000 2.787 686 R HA 0.682 5.022 4.340 -0.000 0.000 0.271 686 R C -0.704 175.768 176.300 0.287 0.000 0.993 686 R CA -1.182 55.043 56.100 0.208 0.000 0.993 686 R CB 1.722 32.137 30.300 0.191 0.000 1.155 686 R HN 0.332 nan 8.270 nan 0.000 0.486 687 K N 2.727 123.267 120.400 0.232 0.000 2.206 687 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 687 K C -1.293 175.482 176.600 0.293 0.000 0.967 687 K CA -0.757 55.648 56.287 0.197 0.000 0.844 687 K CB 1.020 33.569 32.500 0.082 0.000 1.099 687 K HN 0.717 nan 8.250 nan 0.000 0.441 688 W N 1.273 122.615 121.300 0.070 0.000 3.029 688 W HA 0.409 5.069 4.660 -0.000 0.000 0.339 688 W C -1.404 175.145 176.519 0.051 0.000 1.198 688 W CA -1.094 56.286 57.345 0.059 0.000 1.148 688 W CB 0.482 29.984 29.460 0.071 0.000 1.451 688 W HN 0.546 nan 8.180 nan 0.000 0.564 689 T N -0.530 114.122 114.554 0.164 0.000 2.991 689 T HA 0.097 4.447 4.350 -0.000 0.000 0.347 689 T C 0.005 174.767 174.700 0.103 0.000 1.122 689 T CA -0.360 61.734 62.100 -0.010 0.000 1.062 689 T CB 1.696 70.565 68.868 0.003 0.000 1.043 689 T HN 0.460 nan 8.240 nan 0.000 0.491 690 D N 3.516 123.947 120.400 0.050 0.000 2.096 690 D HA -0.112 4.528 4.640 -0.000 0.000 0.214 690 D C 1.042 177.383 176.300 0.068 0.000 0.974 690 D CA 1.192 55.308 54.000 0.193 0.000 0.890 690 D CB 0.326 41.293 40.800 0.279 0.000 1.016 690 D HN 0.644 nan 8.370 nan 0.000 0.447 691 Q N 0.921 120.723 119.800 0.003 0.000 2.399 691 Q HA 0.413 4.753 4.340 -0.000 0.000 0.307 691 Q C 0.182 176.159 176.000 -0.038 0.000 0.933 691 Q CA -0.415 55.384 55.803 -0.006 0.000 0.995 691 Q CB 0.153 28.888 28.738 -0.006 0.000 1.191 691 Q HN 0.232 nan 8.270 nan 0.000 0.426 692 S N -0.071 115.601 115.700 -0.046 0.000 3.460 692 S HA -0.139 4.331 4.470 -0.000 0.000 0.637 692 S C 1.093 175.637 174.600 -0.094 0.000 2.505 692 S CA 2.151 60.317 58.200 -0.057 0.000 2.686 692 S CB -1.164 62.017 63.200 -0.032 0.000 0.330 692 S HN 1.804 nan 8.310 nan 0.000 1.795 693 G N 0.034 108.784 108.800 -0.083 0.000 2.284 693 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.247 693 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.247 693 G C 0.135 174.958 174.900 -0.128 0.000 1.012 693 G CA 1.295 46.338 45.100 -0.094 0.000 0.618 693 G HN 1.836 nan 8.290 nan 0.000 0.521 694 Q N -0.711 118.984 119.800 -0.175 0.000 3.149 694 Q HA -0.024 4.316 4.340 -0.000 0.000 0.055 694 Q C -1.736 174.057 176.000 -0.346 0.000 1.662 694 Q CA 0.942 56.608 55.803 -0.229 0.000 0.281 694 Q CB -0.560 28.096 28.738 -0.138 0.000 0.584 694 Q HN 0.494 nan 8.270 nan 0.000 0.322 695 D N 2.017 122.060 120.400 -0.596 0.000 2.649 695 D HA 0.441 5.081 4.640 -0.000 0.000 0.249 695 D C -0.705 175.293 176.300 -0.503 0.000 1.112 695 D CA -0.565 52.995 54.000 -0.733 0.000 0.850 695 D CB 1.262 41.200 40.800 -1.437 0.000 1.399 695 D HN 0.211 nan 8.370 nan 0.000 0.503 696 R N 1.715 122.119 120.500 -0.159 0.000 2.338 696 R HA 0.463 4.803 4.340 -0.000 0.000 0.317 696 R C -0.991 175.424 176.300 0.191 0.000 0.968 696 R CA -0.721 55.417 56.100 0.062 0.000 0.849 696 R CB 1.344 31.652 30.300 0.014 0.000 1.128 696 R HN 0.356 nan 8.270 nan 0.000 0.448 697 Y N 0.943 121.421 120.300 0.297 0.000 2.331 697 Y HA 0.242 4.792 4.550 -0.000 0.000 0.334 697 Y C -0.303 175.690 175.900 0.155 0.000 0.960 697 Y CA -0.500 57.757 58.100 0.262 0.000 1.130 697 Y CB 2.241 40.883 38.460 0.303 0.000 1.164 697 Y HN 0.488 nan 8.280 nan 0.000 0.458 698 T N 4.051 118.787 114.554 0.304 0.000 2.728 698 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 698 T C -0.048 174.798 174.700 0.243 0.000 0.940 698 T CA -0.430 61.801 62.100 0.218 0.000 1.013 698 T CB 0.110 69.061 68.868 0.139 0.000 0.912 698 T HN 0.673 nan 8.240 nan 0.000 0.484 699 T N 0.694 115.359 114.554 0.185 0.000 2.924 699 T HA 0.532 4.882 4.350 -0.000 0.000 0.291 699 T C -0.595 174.170 174.700 0.107 0.000 1.045 699 T CA -1.044 61.140 62.100 0.141 0.000 1.015 699 T CB 1.937 70.856 68.868 0.084 0.000 1.103 699 T HN 0.291 nan 8.240 nan 0.000 0.496 700 E N 1.872 122.123 120.200 0.086 0.000 2.044 700 E HA 0.360 4.710 4.350 -0.000 0.000 0.282 700 E C -0.944 175.681 176.600 0.042 0.000 1.031 700 E CA -0.410 56.022 56.400 0.054 0.000 0.824 700 E CB 0.984 30.700 29.700 0.027 0.000 1.076 700 E HN 0.556 nan 8.360 nan 0.000 0.395 701 V N 4.988 124.943 119.914 0.068 0.000 2.406 701 V HA 0.179 4.299 4.120 -0.000 0.000 0.272 701 V C 0.208 176.361 176.094 0.098 0.000 1.043 701 V CA -0.677 61.692 62.300 0.115 0.000 0.915 701 V CB 1.602 33.531 31.823 0.176 0.000 0.988 701 V HN 0.360 nan 8.190 nan 0.000 0.466 702 V N 6.630 126.604 119.914 0.101 0.000 2.277 702 V HA 0.316 4.436 4.120 -0.000 0.000 0.269 702 V C 0.306 176.502 176.094 0.170 0.000 1.036 702 V CA 0.136 62.486 62.300 0.083 0.000 0.821 702 V CB 1.112 32.951 31.823 0.027 0.000 1.052 702 V HN 0.679 nan 8.190 nan 0.000 0.462 703 V N 4.715 124.716 119.914 0.145 0.000 6.942 703 V HA 0.307 4.427 4.120 -0.000 0.000 0.217 703 V C 1.443 177.582 176.094 0.075 0.000 1.638 703 V CA 0.412 62.793 62.300 0.135 0.000 0.756 703 V CB 1.375 33.231 31.823 0.054 0.000 1.773 703 V HN 0.759 nan 8.190 nan 0.000 0.336 704 N N 0.568 119.289 118.700 0.036 0.000 2.081 704 N HA -0.090 4.649 4.740 -0.000 0.000 0.191 704 N C 1.096 176.623 175.510 0.029 0.000 1.053 704 N CA 2.176 55.241 53.050 0.026 0.000 0.846 704 N CB -0.575 37.917 38.487 0.008 0.000 1.032 704 N HN 0.587 nan 8.380 nan 0.000 0.431 705 V N -1.804 118.125 119.914 0.024 0.000 3.544 705 V HA 0.441 4.561 4.120 -0.000 0.000 0.304 705 V C 0.661 176.775 176.094 0.032 0.000 1.256 705 V CA -0.015 62.300 62.300 0.025 0.000 1.232 705 V CB -0.863 30.972 31.823 0.019 0.000 1.065 705 V HN 0.181 nan 8.190 nan 0.000 0.423 706 G N -1.018 107.805 108.800 0.038 0.000 2.597 706 G HA2 0.791 4.751 3.960 -0.000 0.000 0.317 706 G HA3 0.791 4.751 3.960 -0.000 0.000 0.317 706 G C -0.404 174.526 174.900 0.049 0.000 1.230 706 G CA -0.448 44.676 45.100 0.040 0.000 0.996 706 G HN 0.930 nan 8.290 nan 0.000 0.490 707 G N -1.880 106.952 108.800 0.053 0.000 2.677 707 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 707 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 707 G C -1.466 173.480 174.900 0.077 0.000 1.435 707 G CA -0.143 44.999 45.100 0.071 0.000 0.826 707 G HN 0.828 nan 8.290 nan 0.000 0.491 708 T N 0.014 114.616 114.554 0.080 0.000 2.921 708 T HA 0.672 5.021 4.350 -0.000 0.000 0.297 708 T C -0.780 173.978 174.700 0.097 0.000 1.013 708 T CA -0.492 61.658 62.100 0.083 0.000 0.990 708 T CB 1.201 70.089 68.868 0.034 0.000 1.023 708 T HN 0.674 nan 8.240 nan 0.000 0.447 709 M N 4.031 123.716 119.600 0.140 0.000 2.395 709 M HA 0.496 4.976 4.480 -0.000 0.000 0.307 709 M C -1.036 175.302 176.300 0.063 0.000 1.091 709 M CA -0.596 54.752 55.300 0.081 0.000 0.919 709 M CB 2.127 34.762 32.600 0.058 0.000 1.662 709 M HN 0.603 nan 8.290 nan 0.000 0.440 710 Q N 4.155 123.962 119.800 0.011 0.000 2.267 710 Q HA 0.448 4.788 4.340 -0.000 0.000 0.255 710 Q C -0.949 175.049 176.000 -0.005 0.000 0.923 710 Q CA -0.160 55.645 55.803 0.003 0.000 0.925 710 Q CB 1.529 30.248 28.738 -0.031 0.000 1.195 710 Q HN 0.606 nan 8.270 nan 0.000 0.417 711 M N 3.314 122.920 119.600 0.010 0.000 2.209 711 M HA 0.172 4.652 4.480 -0.000 0.000 0.355 711 M C 0.144 176.443 176.300 -0.001 0.000 1.171 711 M CA -0.473 54.828 55.300 0.003 0.000 1.069 711 M CB 1.280 33.890 32.600 0.017 0.000 1.622 711 M HN 0.671 nan 8.290 nan 0.000 0.459 712 L N 1.192 122.409 121.223 -0.010 0.000 4.367 712 L HA -0.248 4.092 4.340 -0.000 0.000 0.424 712 L C 0.489 177.354 176.870 -0.008 0.000 1.152 712 L CA 1.529 56.364 54.840 -0.007 0.000 0.974 712 L CB -2.312 39.748 42.059 0.002 0.000 2.012 712 L HN 1.073 nan 8.230 nan 0.000 0.922 713 G N -3.425 105.364 108.800 -0.020 0.000 3.247 713 G HA2 0.638 4.598 3.960 -0.000 0.000 0.226 713 G HA3 0.638 4.598 3.960 -0.000 0.000 0.226 713 G C 0.910 175.758 174.900 -0.087 0.000 1.220 713 G CA 0.436 45.518 45.100 -0.029 0.000 0.875 713 G HN 0.801 nan 8.290 nan 0.000 0.606 714 G N -1.145 107.553 108.800 -0.171 0.000 2.299 714 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.237 714 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.237 714 G C 0.823 175.504 174.900 -0.366 0.000 1.027 714 G CA 0.944 45.848 45.100 -0.327 0.000 0.619 714 G HN 1.434 nan 8.290 nan 0.000 0.513 715 R N -1.464 118.939 120.500 -0.163 0.000 3.541 715 R HA -0.163 4.177 4.340 -0.000 0.000 0.594 715 R C 1.300 177.559 176.300 -0.068 0.000 0.241 715 R CA 2.632 58.692 56.100 -0.066 0.000 1.834 715 R CB -1.294 29.032 30.300 0.045 0.000 0.914 715 R HN 1.631 nan 8.270 nan 0.000 0.604 716 Q N -1.911 117.885 119.800 -0.007 0.000 2.604 716 Q HA -0.310 4.030 4.340 -0.000 0.000 0.160 716 Q C 0.750 176.740 176.000 -0.017 0.000 1.724 716 Q CA 2.761 58.562 55.803 -0.004 0.000 1.083 716 Q CB -1.355 27.376 28.738 -0.012 0.000 1.016 716 Q HN 1.963 nan 8.270 nan 0.000 0.939 717 G N -1.387 107.394 108.800 -0.032 0.000 2.615 717 G HA2 0.035 3.995 3.960 -0.000 0.000 0.218 717 G HA3 0.035 3.995 3.960 -0.000 0.000 0.218 717 G C 0.042 174.921 174.900 -0.034 0.000 1.339 717 G CA 0.001 45.084 45.100 -0.029 0.000 0.884 717 G HN 1.174 nan 8.290 nan 0.000 0.559 718 G N -0.656 108.127 108.800 -0.027 0.000 4.106 718 G HA2 0.708 4.668 3.960 -0.000 0.000 0.344 718 G HA3 0.708 4.668 3.960 -0.000 0.000 0.344 718 G C 1.290 176.177 174.900 -0.021 0.000 1.477 718 G CA 1.517 46.600 45.100 -0.027 0.000 1.068 718 G HN 2.465 nan 8.290 nan 0.000 0.488 719 G N 1.103 109.891 108.800 -0.019 0.000 2.793 719 G HA2 0.177 4.137 3.960 -0.000 0.000 0.334 719 G HA3 0.177 4.137 3.960 -0.000 0.000 0.334 719 G C 0.592 175.482 174.900 -0.016 0.000 1.186 719 G CA 1.470 46.560 45.100 -0.016 0.000 0.960 719 G HN 2.381 nan 8.290 nan 0.000 0.562 720 A N -0.899 121.911 122.820 -0.015 0.000 2.517 720 A HA 0.631 4.951 4.320 -0.000 0.000 0.296 720 A C -2.907 174.669 177.584 -0.013 0.000 0.983 720 A CA 0.366 52.393 52.037 -0.016 0.000 0.634 720 A CB 0.201 19.190 19.000 -0.018 0.000 1.341 720 A HN 1.291 nan 8.150 nan 0.000 0.438 721 P HA 0.457 nan 4.420 nan 0.000 0.276 721 P C 0.500 177.796 177.300 -0.008 0.000 1.253 721 P CA 0.406 63.501 63.100 -0.008 0.000 0.766 721 P CB 1.389 33.086 31.700 -0.004 0.000 0.845 722 A N 2.904 125.720 122.820 -0.006 0.000 2.247 722 A HA 0.226 4.546 4.320 -0.000 0.000 0.205 722 A C 1.469 179.051 177.584 -0.003 0.000 1.261 722 A CA 1.008 53.042 52.037 -0.006 0.000 0.853 722 A CB -0.985 18.012 19.000 -0.005 0.000 0.793 722 A HN 0.720 nan 8.150 nan 0.000 0.487 723 G N -2.554 106.245 108.800 -0.002 0.000 3.941 723 G HA2 0.463 4.423 3.960 -0.000 0.000 0.222 723 G HA3 0.463 4.423 3.960 -0.000 0.000 0.222 723 G C 0.330 175.233 174.900 0.006 0.000 1.118 723 G CA 0.628 45.730 45.100 0.003 0.000 0.880 723 G HN 0.866 nan 8.290 nan 0.000 0.546 724 G N -0.415 108.386 108.800 0.001 0.000 2.798 724 G HA2 0.440 4.400 3.960 -0.000 0.000 0.286 724 G HA3 0.440 4.400 3.960 -0.000 0.000 0.286 724 G C -0.025 174.864 174.900 -0.017 0.000 1.389 724 G CA -0.442 44.659 45.100 0.001 0.000 0.894 724 G HN 0.194 nan 8.290 nan 0.000 0.488 725 N N -1.599 117.082 118.700 -0.031 0.000 2.708 725 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 725 N C 1.001 176.467 175.510 -0.073 0.000 1.097 725 N CA 0.878 53.890 53.050 -0.064 0.000 0.710 725 N CB -0.734 37.724 38.487 -0.048 0.000 1.032 725 N HN 0.494 nan 8.380 nan 0.000 0.551 726 I N -1.619 118.912 120.570 -0.064 0.000 2.546 726 I HA 0.092 4.262 4.170 -0.000 0.000 0.255 726 I C 1.694 177.759 176.117 -0.087 0.000 1.163 726 I CA 1.971 63.236 61.300 -0.057 0.000 1.457 726 I CB 0.062 38.042 38.000 -0.034 0.000 1.092 726 I HN 0.349 nan 8.210 nan 0.000 0.434 727 G N -2.028 106.687 108.800 -0.142 0.000 4.476 727 G HA2 0.270 4.230 3.960 -0.000 0.000 0.169 727 G HA3 0.270 4.230 3.960 -0.000 0.000 0.169 727 G C 0.797 175.462 174.900 -0.391 0.000 0.802 727 G CA 0.260 45.242 45.100 -0.197 0.000 0.782 727 G HN 0.553 nan 8.290 nan 0.000 0.461 728 G N -0.853 107.655 108.800 -0.488 0.000 3.320 728 G HA2 0.589 4.549 3.960 -0.000 0.000 0.180 728 G HA3 0.589 4.549 3.960 -0.000 0.000 0.180 728 G C 0.585 175.062 174.900 -0.704 0.000 1.267 728 G CA 1.489 45.888 45.100 -1.168 0.000 0.822 728 G HN 1.480 nan 8.290 nan 0.000 0.681 729 G N -0.638 108.084 108.800 -0.131 0.000 2.598 729 G HA2 0.441 4.401 3.960 -0.000 0.000 0.107 729 G HA3 0.441 4.401 3.960 -0.000 0.000 0.107 729 G C -1.514 173.500 174.900 0.190 0.000 1.157 729 G CA -0.296 44.907 45.100 0.170 0.000 1.141 729 G HN 0.464 nan 8.290 nan 0.000 0.547 730 Q N 0.866 120.794 119.800 0.213 0.000 2.359 730 Q HA 0.524 4.864 4.340 -0.000 0.000 0.275 730 Q C -2.281 173.788 176.000 0.116 0.000 1.082 730 Q CA -1.773 54.106 55.803 0.128 0.000 0.849 730 Q CB 2.653 31.440 28.738 0.082 0.000 1.377 730 Q HN 0.406 nan 8.270 nan 0.000 0.452 731 P HA -0.140 nan 4.420 nan 0.000 0.280 731 P C -0.998 176.313 177.300 0.018 0.000 1.278 731 P CA 0.090 63.218 63.100 0.046 0.000 0.787 731 P CB 0.378 32.099 31.700 0.034 0.000 1.163 732 Q N -1.353 118.447 119.800 0.000 0.000 2.915 732 Q HA -0.173 4.167 4.340 -0.000 0.000 0.119 732 Q C 0.947 176.922 176.000 -0.042 0.000 1.545 732 Q CA 0.594 56.387 55.803 -0.017 0.000 0.443 732 Q CB -1.869 26.863 28.738 -0.009 0.000 0.637 732 Q HN 1.024 nan 8.270 nan 0.000 0.319 733 G N 1.283 110.046 108.800 -0.061 0.000 4.230 733 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.340 733 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.340 733 G C 0.455 175.250 174.900 -0.174 0.000 1.315 733 G CA 0.596 45.636 45.100 -0.100 0.000 1.033 733 G HN 1.489 nan 8.290 nan 0.000 0.741 734 G N -2.832 105.846 108.800 -0.204 0.000 2.846 734 G HA2 0.466 4.426 3.960 -0.000 0.000 0.299 734 G HA3 0.466 4.426 3.960 -0.000 0.000 0.299 734 G C -0.998 173.766 174.900 -0.227 0.000 1.242 734 G CA 0.056 44.909 45.100 -0.413 0.000 0.800 734 G HN 0.739 nan 8.290 nan 0.000 0.538 735 W N 2.169 123.469 121.300 -0.001 0.000 1.828 735 W HA 0.422 5.082 4.660 -0.000 0.000 0.470 735 W C 1.047 177.565 176.519 -0.001 0.000 0.786 735 W CA -1.049 56.296 57.345 -0.001 0.000 1.816 735 W CB -0.829 28.631 29.460 -0.001 0.000 1.798 735 W HN 0.770 nan 8.180 nan 0.000 0.252 736 G N 3.493 112.373 108.800 0.133 0.000 2.641 736 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.293 736 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.293 736 G C 1.171 176.127 174.900 0.093 0.000 0.541 736 G CA -0.084 45.063 45.100 0.079 0.000 1.196 736 G HN 0.384 nan 8.290 nan 0.000 0.237 737 Q N 1.985 121.834 119.800 0.082 0.000 2.077 737 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 737 Q C -0.831 175.201 176.000 0.052 0.000 0.989 737 Q CA 1.249 57.099 55.803 0.077 0.000 0.853 737 Q CB -1.370 27.405 28.738 0.061 0.000 0.907 737 Q HN 0.514 nan 8.270 nan 0.000 0.418 738 P HA -0.080 nan 4.420 nan 0.000 0.248 738 P C 0.254 177.570 177.300 0.026 0.000 1.254 738 P CA 0.650 63.765 63.100 0.026 0.000 1.252 738 P CB -0.457 31.254 31.700 0.019 0.000 1.465 739 Q N 2.775 122.590 119.800 0.025 0.000 2.394 739 Q HA -0.009 4.331 4.340 -0.000 0.000 0.218 739 Q C 0.758 176.766 176.000 0.012 0.000 0.907 739 Q CA -0.160 55.655 55.803 0.021 0.000 0.919 739 Q CB -0.177 28.575 28.738 0.023 0.000 1.051 739 Q HN 0.477 nan 8.270 nan 0.000 0.538 740 Q N 0.000 119.806 119.800 0.010 0.000 2.315 740 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 740 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 740 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 740 Q HN 0.000 nan 8.270 nan 0.000 0.481