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 1eqq_1_D DATA FIRST_RESID 601 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLGGRQ 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 0.000 177.588 177.584 0.006 0.000 1.274 601 A CA 0.000 52.040 52.037 0.006 0.000 0.836 601 A CB 0.000 19.003 19.000 0.005 0.000 0.831 602 S N -0.538 115.165 115.700 0.006 0.000 2.446 602 S HA 0.100 4.570 4.470 0.000 0.000 0.225 602 S C 1.732 176.336 174.600 0.007 0.000 1.016 602 S CA 1.275 59.479 58.200 0.006 0.000 0.943 602 S CB 0.192 63.395 63.200 0.005 0.000 0.786 602 S HN 0.551 nan 8.310 nan 0.000 0.508 603 R N 0.062 120.567 120.500 0.008 0.000 2.551 603 R HA 0.316 4.656 4.340 0.000 0.000 0.202 603 R C 0.875 177.181 176.300 0.010 0.000 0.861 603 R CA 0.774 56.879 56.100 0.009 0.000 1.018 603 R CB 0.215 30.520 30.300 0.009 0.000 1.435 603 R HN 0.366 nan 8.270 nan 0.000 0.659 604 G N 0.924 109.730 108.800 0.009 0.000 2.806 604 G HA2 -0.254 3.707 3.960 0.000 0.000 0.236 604 G HA3 -0.254 3.707 3.960 0.000 0.000 0.236 604 G C -0.862 174.045 174.900 0.011 0.000 1.387 604 G CA -0.211 44.895 45.100 0.010 0.000 0.884 604 G HN 0.160 nan 8.290 nan 0.000 0.560 605 V N 1.264 121.185 119.914 0.012 0.000 2.376 605 V HA 0.536 4.656 4.120 0.000 0.000 0.287 605 V C -0.002 176.100 176.094 0.013 0.000 1.015 605 V CA -0.318 61.990 62.300 0.013 0.000 0.834 605 V CB 1.634 33.465 31.823 0.012 0.000 1.001 605 V HN 0.981 nan 8.190 nan 0.000 0.428 606 N N 4.656 123.365 118.700 0.015 0.000 2.621 606 N HA 0.369 5.109 4.740 0.000 0.000 0.237 606 N C -0.864 174.655 175.510 0.014 0.000 0.997 606 N CA -0.407 52.653 53.050 0.016 0.000 0.918 606 N CB 0.991 39.490 38.487 0.020 0.000 1.122 606 N HN 0.717 nan 8.380 nan 0.000 0.510 607 K N 2.472 122.878 120.400 0.010 0.000 2.427 607 K HA 0.576 4.896 4.320 0.000 0.000 0.252 607 K C -1.598 174.998 176.600 -0.006 0.000 0.931 607 K CA -0.735 55.554 56.287 0.003 0.000 0.793 607 K CB 1.487 33.991 32.500 0.008 0.000 1.211 607 K HN 0.168 nan 8.250 nan 0.000 0.426 608 V N 5.229 125.129 119.914 -0.024 0.000 2.604 608 V HA 0.533 4.653 4.120 0.000 0.000 0.305 608 V C -0.382 175.653 176.094 -0.098 0.000 1.043 608 V CA -0.829 61.446 62.300 -0.043 0.000 0.888 608 V CB 1.671 33.474 31.823 -0.033 0.000 0.995 608 V HN 0.720 nan 8.190 nan 0.000 0.429 609 I N 5.236 125.742 120.570 -0.107 0.000 2.498 609 I HA 0.577 4.747 4.170 0.000 0.000 0.290 609 I C -1.067 174.929 176.117 -0.203 0.000 1.032 609 I CA -0.459 60.738 61.300 -0.172 0.000 1.073 609 I CB 1.955 39.923 38.000 -0.054 0.000 1.251 609 I HN 0.366 nan 8.210 nan 0.000 0.426 610 L N 6.599 127.634 121.223 -0.313 0.000 2.445 610 L HA 0.627 4.967 4.340 0.000 0.000 0.262 610 L C -1.148 175.601 176.870 -0.202 0.000 0.974 610 L CA -0.909 53.759 54.840 -0.286 0.000 0.822 610 L CB 2.662 44.485 42.059 -0.393 0.000 1.339 610 L HN 0.178 nan 8.230 nan 0.000 0.409 611 V N 1.564 121.407 119.914 -0.119 0.000 2.409 611 V HA 0.901 5.022 4.120 0.000 0.000 0.290 611 V C 0.098 176.145 176.094 -0.078 0.000 1.017 611 V CA -0.181 62.102 62.300 -0.028 0.000 0.841 611 V CB 1.433 33.276 31.823 0.034 0.000 1.003 611 V HN 0.953 nan 8.190 nan 0.000 0.426 612 G N 3.911 112.668 108.800 -0.072 0.000 2.600 612 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 612 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 612 G C -1.655 173.219 174.900 -0.043 0.000 1.408 612 G CA -0.886 44.165 45.100 -0.082 0.000 0.782 612 G HN 0.572 nan 8.290 nan 0.000 0.482 613 N N -0.446 118.227 118.700 -0.044 0.000 2.362 613 N HA 0.515 5.255 4.740 0.000 0.000 0.298 613 N C -0.843 174.698 175.510 0.053 0.000 1.048 613 N CA -0.731 52.320 53.050 0.002 0.000 0.858 613 N CB 2.268 40.755 38.487 0.000 0.000 1.218 613 N HN 0.183 nan 8.380 nan 0.000 0.488 614 L N 1.146 122.417 121.223 0.080 0.000 2.453 614 L HA 0.175 4.515 4.340 0.000 0.000 0.272 614 L C 1.710 178.701 176.870 0.202 0.000 1.182 614 L CA 0.493 55.413 54.840 0.133 0.000 0.858 614 L CB 0.408 42.520 42.059 0.088 0.000 1.120 614 L HN 0.825 nan 8.230 nan 0.000 0.474 615 G N 1.891 110.901 108.800 0.350 0.000 2.939 615 G HA2 0.160 4.120 3.960 0.000 0.000 0.210 615 G HA3 0.160 4.120 3.960 0.000 0.000 0.210 615 G C 0.179 175.168 174.900 0.149 0.000 1.160 615 G CA 0.200 45.543 45.100 0.406 0.000 0.770 615 G HN 0.686 nan 8.290 nan 0.000 0.543 616 Q N -0.452 119.406 119.800 0.098 0.000 2.472 616 Q HA 0.319 4.659 4.340 0.000 0.000 0.281 616 Q C -1.883 174.139 176.000 0.036 0.000 0.997 616 Q CA -1.076 54.750 55.803 0.037 0.000 0.828 616 Q CB 1.034 29.764 28.738 -0.013 0.000 1.443 616 Q HN -0.101 nan 8.270 nan 0.000 0.390 617 D N 2.032 122.446 120.400 0.023 0.000 2.443 617 D HA 0.064 4.704 4.640 0.000 0.000 0.234 617 D C -1.792 174.513 176.300 0.009 0.000 1.172 617 D CA -0.337 53.674 54.000 0.018 0.000 0.878 617 D CB 0.449 41.257 40.800 0.012 0.000 1.204 617 D HN 0.344 nan 8.370 nan 0.000 0.453 618 P HA -0.060 nan 4.420 nan 0.000 0.279 618 P C -0.404 176.886 177.300 -0.017 0.000 1.343 618 P CA 0.606 63.699 63.100 -0.010 0.000 0.940 618 P CB 0.397 32.086 31.700 -0.019 0.000 1.231 619 E N -1.024 119.159 120.200 -0.029 0.000 2.683 619 E HA 0.248 4.598 4.350 0.000 0.000 0.389 619 E C -1.669 174.908 176.600 -0.038 0.000 1.040 619 E CA -0.163 56.220 56.400 -0.027 0.000 0.739 619 E CB -0.199 29.480 29.700 -0.035 0.000 1.597 619 E HN -0.057 nan 8.360 nan 0.000 0.381 620 V N 2.929 122.832 119.914 -0.018 0.000 2.834 620 V HA 0.619 4.739 4.120 0.000 0.000 0.301 620 V C 0.462 176.558 176.094 0.003 0.000 1.066 620 V CA -0.388 61.893 62.300 -0.032 0.000 1.052 620 V CB 1.447 33.286 31.823 0.027 0.000 1.021 620 V HN 0.548 nan 8.190 nan 0.000 0.480 621 R N 1.905 122.352 120.500 -0.088 0.000 2.643 621 R HA 0.469 4.810 4.340 0.000 0.000 0.269 621 R C -2.390 173.819 176.300 -0.152 0.000 1.037 621 R CA -0.660 55.443 56.100 0.004 0.000 0.894 621 R CB 1.971 32.263 30.300 -0.013 0.000 1.238 621 R HN 0.625 nan 8.270 nan 0.000 0.459 622 Y N 3.955 124.262 120.300 0.012 0.000 2.326 622 Y HA 0.330 4.880 4.550 0.000 0.000 0.331 622 Y C 0.491 176.400 175.900 0.016 0.000 0.962 622 Y CA -0.839 57.271 58.100 0.018 0.000 1.167 622 Y CB 1.963 40.428 38.460 0.008 0.000 1.148 622 Y HN 0.475 nan 8.280 nan 0.000 0.463 623 M N 4.050 123.709 119.600 0.098 0.000 2.291 623 M HA 0.483 4.963 4.480 0.000 0.000 0.324 623 M C -1.710 174.631 176.300 0.068 0.000 1.148 623 M CA -1.765 53.574 55.300 0.065 0.000 1.104 623 M CB 1.006 33.625 32.600 0.031 0.000 1.483 623 M HN 0.253 nan 8.290 nan 0.000 0.467 624 P HA -0.287 nan 4.420 nan 0.000 0.217 624 P C 0.966 178.285 177.300 0.033 0.000 1.162 624 P CA 2.454 65.574 63.100 0.035 0.000 0.901 624 P CB -0.437 31.274 31.700 0.019 0.000 0.793 625 N N 0.005 118.716 118.700 0.019 0.000 2.187 625 N HA -0.197 4.543 4.740 0.000 0.000 0.194 625 N C 1.427 176.954 175.510 0.027 0.000 1.002 625 N CA 3.009 56.064 53.050 0.009 0.000 0.882 625 N CB -0.842 37.636 38.487 -0.016 0.000 1.003 625 N HN 0.401 nan 8.380 nan 0.000 0.443 626 G N -3.068 105.766 108.800 0.058 0.000 2.253 626 G HA2 -0.140 3.820 3.960 0.000 0.000 0.209 626 G HA3 -0.140 3.820 3.960 0.000 0.000 0.209 626 G C 0.407 175.379 174.900 0.121 0.000 0.997 626 G CA 0.249 45.407 45.100 0.095 0.000 0.640 626 G HN 0.710 nan 8.290 nan 0.000 0.496 627 G N 0.364 109.195 108.800 0.052 0.000 2.636 627 G HA2 0.662 4.622 3.960 0.000 0.000 0.246 627 G HA3 0.662 4.622 3.960 0.000 0.000 0.246 627 G C 0.292 175.130 174.900 -0.103 0.000 1.216 627 G CA 0.801 45.904 45.100 0.006 0.000 0.854 627 G HN 1.547 nan 8.290 nan 0.000 0.572 628 A N -0.526 122.161 122.820 -0.222 0.000 2.340 628 A HA 0.720 5.040 4.320 0.000 0.000 0.331 628 A C -0.757 176.693 177.584 -0.224 0.000 1.140 628 A CA -0.544 51.141 52.037 -0.587 0.000 0.801 628 A CB 1.944 20.560 19.000 -0.640 0.000 1.234 628 A HN 1.096 nan 8.150 nan 0.000 0.469 629 V N 1.497 121.263 119.914 -0.247 0.000 2.462 629 V HA 0.577 4.697 4.120 0.000 0.000 0.288 629 V C 0.313 176.303 176.094 -0.173 0.000 1.020 629 V CA -0.396 61.840 62.300 -0.107 0.000 0.857 629 V CB 1.048 32.893 31.823 0.037 0.000 1.013 629 V HN 1.259 nan 8.190 nan 0.000 0.431 630 A N 3.674 126.376 122.820 -0.195 0.000 2.327 630 A HA 0.759 5.080 4.320 0.000 0.000 0.283 630 A C 0.090 177.574 177.584 -0.167 0.000 1.127 630 A CA -0.369 51.576 52.037 -0.154 0.000 0.810 630 A CB 0.268 19.192 19.000 -0.126 0.000 1.066 630 A HN 0.844 nan 8.150 nan 0.000 0.492 631 N N 1.190 119.823 118.700 -0.110 0.000 2.813 631 N HA 0.298 5.038 4.740 0.000 0.000 0.282 631 N C -0.383 175.097 175.510 -0.050 0.000 1.748 631 N CA -0.258 52.736 53.050 -0.093 0.000 0.860 631 N CB 0.695 39.136 38.487 -0.078 0.000 1.204 631 N HN 0.742 nan 8.380 nan 0.000 0.490 632 I N -2.028 118.517 120.570 -0.042 0.000 2.662 632 I HA 0.487 4.657 4.170 0.000 0.000 0.291 632 I C -0.388 175.752 176.117 0.038 0.000 1.046 632 I CA -0.043 61.257 61.300 0.001 0.000 1.361 632 I CB 1.207 39.208 38.000 0.002 0.000 1.429 632 I HN -0.023 nan 8.210 nan 0.000 0.558 633 T N 7.406 122.016 114.554 0.092 0.000 2.821 633 T HA 0.467 4.817 4.350 0.000 0.000 0.307 633 T C 0.008 174.886 174.700 0.297 0.000 1.034 633 T CA -0.411 61.799 62.100 0.183 0.000 0.953 633 T CB 0.617 69.584 68.868 0.165 0.000 0.968 633 T HN 0.401 nan 8.240 nan 0.000 0.462 634 L N 2.439 123.808 121.223 0.244 0.000 2.439 634 L HA 0.746 5.086 4.340 0.000 0.000 0.261 634 L C 0.360 177.324 176.870 0.157 0.000 1.153 634 L CA -0.778 54.160 54.840 0.165 0.000 0.808 634 L CB 0.950 43.020 42.059 0.018 0.000 1.126 634 L HN 0.630 nan 8.230 nan 0.000 0.460 635 A N 1.010 123.735 122.820 -0.158 0.000 2.357 635 A HA 0.608 4.928 4.320 0.000 0.000 0.295 635 A C -0.283 177.102 177.584 -0.332 0.000 1.121 635 A CA -0.503 51.168 52.037 -0.609 0.000 0.742 635 A CB 1.231 19.337 19.000 -1.491 0.000 1.181 635 A HN 0.679 nan 8.150 nan 0.000 0.454 636 T N -0.381 114.074 114.554 -0.165 0.000 2.944 636 T HA 0.849 5.199 4.350 0.000 0.000 0.284 636 T C 0.068 174.695 174.700 -0.121 0.000 1.010 636 T CA -0.562 61.484 62.100 -0.089 0.000 1.025 636 T CB 1.441 70.324 68.868 0.024 0.000 1.079 636 T HN 0.641 nan 8.240 nan 0.000 0.516 637 S N 0.476 116.135 115.700 -0.069 0.000 2.564 637 S HA 0.594 5.064 4.470 0.000 0.000 0.274 637 S C -1.306 173.313 174.600 0.032 0.000 1.124 637 S CA -1.057 57.120 58.200 -0.038 0.000 0.869 637 S CB 1.786 64.949 63.200 -0.062 0.000 1.105 637 S HN 0.822 nan 8.310 nan 0.000 0.472 638 E N 1.545 121.809 120.200 0.106 0.000 2.317 638 E HA 0.375 4.725 4.350 0.000 0.000 0.270 638 E C -0.996 175.819 176.600 0.358 0.000 0.899 638 E CA -0.417 56.098 56.400 0.192 0.000 0.814 638 E CB 1.853 31.658 29.700 0.176 0.000 1.296 638 E HN 0.653 nan 8.360 nan 0.000 0.404 639 S N 2.149 117.978 115.700 0.216 0.000 2.713 639 S HA 0.797 5.267 4.470 0.000 0.000 0.283 639 S C -0.542 174.220 174.600 0.270 0.000 1.161 639 S CA -0.550 57.681 58.200 0.051 0.000 0.999 639 S CB 0.987 64.136 63.200 -0.085 0.000 1.039 639 S HN 0.623 nan 8.310 nan 0.000 0.548 640 W N -0.585 120.711 121.300 -0.007 0.000 3.002 640 W HA 0.589 5.249 4.660 0.000 0.000 0.346 640 W C -1.375 175.142 176.519 -0.003 0.000 1.158 640 W CA -1.078 56.264 57.345 -0.005 0.000 1.150 640 W CB 0.227 29.684 29.460 -0.005 0.000 1.446 640 W HN 0.960 nan 8.180 nan 0.000 0.564 641 R N 1.315 121.914 120.500 0.164 0.000 2.782 641 R HA 0.872 5.212 4.340 0.000 0.000 0.258 641 R C -1.379 175.064 176.300 0.238 0.000 1.055 641 R CA -0.469 55.677 56.100 0.077 0.000 1.065 641 R CB 2.158 32.488 30.300 0.050 0.000 1.172 641 R HN 0.590 nan 8.270 nan 0.000 0.510 642 D N -1.941 118.539 120.400 0.133 0.000 3.703 642 D HA 0.265 4.905 4.640 0.000 0.000 0.315 642 D C -0.680 175.666 176.300 0.077 0.000 1.464 642 D CA -0.469 53.619 54.000 0.147 0.000 0.982 642 D CB 1.092 42.010 40.800 0.197 0.000 1.391 642 D HN 0.577 nan 8.370 nan 0.000 0.625 643 K N -0.746 119.695 120.400 0.068 0.000 2.548 643 K HA 0.418 4.739 4.320 0.000 0.000 0.193 643 K C 0.507 177.131 176.600 0.039 0.000 1.714 643 K CA 0.360 56.672 56.287 0.043 0.000 1.024 643 K CB -0.056 32.466 32.500 0.037 0.000 1.484 643 K HN 0.232 nan 8.250 nan 0.000 0.602 644 A N 2.181 125.032 122.820 0.052 0.000 1.991 644 A HA 0.184 4.504 4.320 0.000 0.000 0.217 644 A C 0.831 178.439 177.584 0.040 0.000 1.487 644 A CA 1.840 53.904 52.037 0.046 0.000 0.603 644 A CB -0.684 18.350 19.000 0.056 0.000 1.112 644 A HN 0.424 nan 8.150 nan 0.000 0.492 645 T N -2.681 111.903 114.554 0.050 0.000 3.226 645 T HA 0.602 4.952 4.350 0.000 0.000 0.378 645 T C -0.277 174.443 174.700 0.033 0.000 1.380 645 T CA 0.187 62.309 62.100 0.037 0.000 1.396 645 T CB 0.258 69.148 68.868 0.037 0.000 1.044 645 T HN 1.885 nan 8.240 nan 0.000 0.586 646 G N 2.236 111.043 108.800 0.012 0.000 2.339 646 G HA2 0.391 4.351 3.960 0.000 0.000 0.302 646 G HA3 0.391 4.351 3.960 0.000 0.000 0.302 646 G C -0.698 174.175 174.900 -0.043 0.000 1.425 646 G CA -0.458 44.629 45.100 -0.021 0.000 0.899 646 G HN 0.544 nan 8.290 nan 0.000 0.619 647 E N -0.606 119.545 120.200 -0.082 0.000 3.349 647 E HA 0.541 4.892 4.350 0.000 0.000 0.412 647 E C 0.521 177.032 176.600 -0.147 0.000 0.363 647 E CA -0.638 55.710 56.400 -0.087 0.000 2.411 647 E CB 0.324 29.978 29.700 -0.076 0.000 2.217 647 E HN 0.422 nan 8.360 nan 0.000 0.453 648 M N 2.186 121.687 119.600 -0.165 0.000 2.974 648 M HA 0.156 4.636 4.480 0.000 0.000 0.301 648 M C -0.931 175.139 176.300 -0.384 0.000 1.409 648 M CA -0.574 54.589 55.300 -0.228 0.000 1.515 648 M CB -0.526 31.984 32.600 -0.150 0.000 1.163 648 M HN 0.086 nan 8.290 nan 0.000 0.520 649 K N 2.795 122.810 120.400 -0.641 0.000 2.412 649 K HA 0.116 4.436 4.320 0.000 0.000 0.281 649 K C -0.265 175.540 176.600 -1.325 0.000 1.027 649 K CA 0.112 55.835 56.287 -0.941 0.000 0.989 649 K CB 0.571 32.462 32.500 -1.016 0.000 0.935 649 K HN 0.630 nan 8.250 nan 0.000 0.475 650 E N 3.305 123.048 120.200 -0.760 0.000 2.241 650 E HA 0.093 4.444 4.350 0.000 0.000 0.263 650 E C -1.285 175.231 176.600 -0.141 0.000 0.882 650 E CA -0.412 55.732 56.400 -0.427 0.000 0.769 650 E CB 1.533 31.113 29.700 -0.200 0.000 1.185 650 E HN 0.488 nan 8.360 nan 0.000 0.415 651 Q N 2.519 122.415 119.800 0.160 0.000 2.266 651 Q HA 0.449 4.789 4.340 0.000 0.000 0.261 651 Q C -1.282 174.795 176.000 0.127 0.000 0.985 651 Q CA -0.554 55.393 55.803 0.241 0.000 0.873 651 Q CB 1.737 30.739 28.738 0.442 0.000 1.306 651 Q HN 0.621 nan 8.270 nan 0.000 0.447 652 T N 0.081 114.663 114.554 0.046 0.000 2.949 652 T HA 0.357 4.707 4.350 0.000 0.000 0.300 652 T C -0.583 174.013 174.700 -0.174 0.000 0.988 652 T CA -0.980 61.063 62.100 -0.095 0.000 0.993 652 T CB 1.455 70.206 68.868 -0.195 0.000 0.984 652 T HN 0.428 nan 8.240 nan 0.000 0.442 653 E N 2.195 122.289 120.200 -0.176 0.000 2.354 653 E HA 0.215 4.565 4.350 0.000 0.000 0.269 653 E C -1.130 175.242 176.600 -0.379 0.000 1.036 653 E CA -0.229 56.037 56.400 -0.223 0.000 0.876 653 E CB 0.874 30.420 29.700 -0.257 0.000 1.009 653 E HN 0.741 nan 8.360 nan 0.000 0.416 654 W N 2.210 123.374 121.300 -0.226 0.000 2.362 654 W HA 0.190 4.850 4.660 0.000 0.000 0.316 654 W C -0.193 176.186 176.519 -0.234 0.000 1.024 654 W CA -0.617 56.657 57.345 -0.119 0.000 1.270 654 W CB 0.698 30.118 29.460 -0.067 0.000 1.273 654 W HN 0.425 nan 8.180 nan 0.000 0.424 655 H N 1.912 121.074 119.070 0.154 0.000 2.487 655 H HA 0.463 5.019 4.556 0.000 0.000 0.333 655 H C 0.155 175.537 175.328 0.090 0.000 1.114 655 H CA -0.695 55.400 56.048 0.078 0.000 1.310 655 H CB 0.984 30.753 29.762 0.012 0.000 1.462 655 H HN 0.035 nan 8.280 nan 0.000 0.516 656 R N 2.794 123.378 120.500 0.140 0.000 2.369 656 R HA 0.254 4.595 4.340 0.000 0.000 0.310 656 R C -0.770 175.563 176.300 0.056 0.000 1.141 656 R CA -0.500 55.651 56.100 0.085 0.000 1.116 656 R CB 0.191 30.522 30.300 0.052 0.000 1.135 656 R HN 0.337 nan 8.270 nan 0.000 0.529 657 V N 1.992 121.928 119.914 0.037 0.000 2.953 657 V HA 0.340 4.460 4.120 0.000 0.000 0.304 657 V C 0.529 176.570 176.094 -0.090 0.000 1.073 657 V CA -0.590 61.695 62.300 -0.026 0.000 1.064 657 V CB 1.911 33.709 31.823 -0.041 0.000 1.047 657 V HN 0.280 nan 8.190 nan 0.000 0.478 658 V N 4.217 124.030 119.914 -0.169 0.000 2.532 658 V HA 0.415 4.535 4.120 0.000 0.000 0.294 658 V C -0.400 175.374 176.094 -0.532 0.000 1.036 658 V CA -0.308 61.791 62.300 -0.335 0.000 0.876 658 V CB 1.456 33.073 31.823 -0.344 0.000 1.012 658 V HN 0.619 nan 8.190 nan 0.000 0.432 659 L N 4.562 125.478 121.223 -0.511 0.000 2.387 659 L HA 0.740 5.080 4.340 0.000 0.000 0.266 659 L C -0.760 175.715 176.870 -0.658 0.000 1.059 659 L CA -0.318 54.254 54.840 -0.446 0.000 0.801 659 L CB 1.300 43.233 42.059 -0.211 0.000 1.223 659 L HN 0.408 nan 8.230 nan 0.000 0.456 660 F N -1.096 118.827 119.950 -0.045 0.000 2.692 660 F HA 0.681 5.208 4.527 0.000 0.000 0.320 660 F C 0.908 176.676 175.800 -0.052 0.000 1.123 660 F CA -0.220 57.746 58.000 -0.057 0.000 0.961 660 F CB 0.810 39.786 39.000 -0.040 0.000 1.383 660 F HN 0.646 nan 8.300 nan 0.000 0.483 661 G N 1.381 110.290 108.800 0.183 0.000 2.602 661 G HA2 -0.410 3.550 3.960 0.000 0.000 0.317 661 G HA3 -0.410 3.550 3.960 0.000 0.000 0.317 661 G C 1.268 176.195 174.900 0.044 0.000 1.327 661 G CA 0.945 46.092 45.100 0.077 0.000 0.971 661 G HN 0.940 nan 8.290 nan 0.000 0.540 662 K N -0.883 119.544 120.400 0.045 0.000 2.015 662 K HA -0.187 4.133 4.320 0.000 0.000 0.220 662 K C 2.772 179.390 176.600 0.029 0.000 1.055 662 K CA 2.382 58.693 56.287 0.039 0.000 0.951 662 K CB -0.396 32.132 32.500 0.046 0.000 0.725 662 K HN 0.321 nan 8.250 nan 0.000 0.449 663 L N 0.671 121.914 121.223 0.033 0.000 2.034 663 L HA -0.261 4.079 4.340 0.000 0.000 0.217 663 L C 2.699 179.561 176.870 -0.013 0.000 1.077 663 L CA 2.212 57.064 54.840 0.019 0.000 0.769 663 L CB -1.957 40.111 42.059 0.014 0.000 0.890 663 L HN 0.443 nan 8.230 nan 0.000 0.435 664 A N -0.225 122.577 122.820 -0.031 0.000 1.873 664 A HA -0.259 4.061 4.320 0.000 0.000 0.218 664 A C 2.213 179.755 177.584 -0.069 0.000 1.193 664 A CA 2.040 54.030 52.037 -0.078 0.000 0.629 664 A CB -0.596 18.348 19.000 -0.093 0.000 0.826 664 A HN 0.560 nan 8.150 nan 0.000 0.447 665 E N -0.419 119.752 120.200 -0.048 0.000 2.023 665 E HA -0.158 4.193 4.350 0.000 0.000 0.196 665 E C 2.068 178.637 176.600 -0.053 0.000 1.003 665 E CA 1.487 57.866 56.400 -0.035 0.000 0.809 665 E CB -0.549 29.152 29.700 0.003 0.000 0.755 665 E HN 0.400 nan 8.360 nan 0.000 0.449 666 V N 1.984 121.891 119.914 -0.011 0.000 2.233 666 V HA -0.376 3.744 4.120 0.000 0.000 0.252 666 V C 2.490 178.579 176.094 -0.009 0.000 1.063 666 V CA 2.171 64.487 62.300 0.026 0.000 1.032 666 V CB -1.157 30.719 31.823 0.088 0.000 0.645 666 V HN 0.378 nan 8.190 nan 0.000 0.446 667 A N -0.381 122.436 122.820 -0.005 0.000 1.884 667 A HA -0.352 3.968 4.320 0.000 0.000 0.219 667 A C 2.573 180.130 177.584 -0.045 0.000 1.197 667 A CA 2.992 55.023 52.037 -0.010 0.000 0.637 667 A CB -1.176 17.806 19.000 -0.030 0.000 0.827 667 A HN 0.549 nan 8.150 nan 0.000 0.450 668 S N -0.453 115.203 115.700 -0.074 0.000 2.359 668 S HA -0.223 4.247 4.470 0.000 0.000 0.224 668 S C 1.887 176.389 174.600 -0.163 0.000 1.035 668 S CA 1.827 59.976 58.200 -0.085 0.000 1.018 668 S CB -0.474 62.692 63.200 -0.056 0.000 0.876 668 S HN 0.678 nan 8.310 nan 0.000 0.448 669 E N -1.216 118.788 120.200 -0.326 0.000 2.208 669 E HA -0.073 4.277 4.350 0.000 0.000 0.193 669 E C 0.668 176.777 176.600 -0.818 0.000 0.988 669 E CA 0.944 56.937 56.400 -0.679 0.000 0.828 669 E CB -0.032 29.016 29.700 -1.087 0.000 0.763 669 E HN 0.726 nan 8.360 nan 0.000 0.478 670 Y N -0.454 119.857 120.300 0.019 0.000 2.610 670 Y HA 0.322 4.872 4.550 0.000 0.000 0.254 670 Y C 0.301 176.211 175.900 0.016 0.000 1.110 670 Y CA -0.333 57.777 58.100 0.016 0.000 1.238 670 Y CB 0.658 39.127 38.460 0.016 0.000 1.322 670 Y HN -0.157 nan 8.280 nan 0.000 0.547 671 L N 2.479 123.754 121.223 0.087 0.000 2.282 671 L HA 0.563 4.903 4.340 0.000 0.000 0.288 671 L C -0.055 176.842 176.870 0.046 0.000 1.033 671 L CA -0.462 54.418 54.840 0.066 0.000 0.807 671 L CB 1.065 43.149 42.059 0.040 0.000 1.209 671 L HN 0.017 nan 8.230 nan 0.000 0.423 672 R N 2.027 122.559 120.500 0.053 0.000 2.885 672 R HA 0.407 4.747 4.340 0.000 0.000 0.260 672 R C -0.819 175.510 176.300 0.048 0.000 1.107 672 R CA -1.179 54.947 56.100 0.044 0.000 0.978 672 R CB 1.554 31.882 30.300 0.047 0.000 1.227 672 R HN 0.412 nan 8.270 nan 0.000 0.473 673 K N 0.126 120.554 120.400 0.047 0.000 2.518 673 K HA 0.031 4.351 4.320 0.000 0.000 0.276 673 K C 0.809 177.444 176.600 0.057 0.000 0.974 673 K CA 1.729 58.051 56.287 0.058 0.000 0.986 673 K CB 0.082 32.614 32.500 0.053 0.000 0.901 673 K HN 0.742 nan 8.250 nan 0.000 0.497 674 G N 1.537 110.377 108.800 0.067 0.000 2.245 674 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 674 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 674 G C 0.071 174.996 174.900 0.042 0.000 0.985 674 G CA 0.528 45.659 45.100 0.053 0.000 0.625 674 G HN 0.631 nan 8.290 nan 0.000 0.536 675 S N 0.035 115.762 115.700 0.046 0.000 2.584 675 S HA 0.461 4.931 4.470 0.000 0.000 0.270 675 S C 0.256 174.876 174.600 0.034 0.000 1.346 675 S CA 0.140 58.365 58.200 0.041 0.000 1.018 675 S CB 1.507 64.737 63.200 0.049 0.000 0.899 675 S HN 0.561 nan 8.310 nan 0.000 0.542 676 Q N 1.775 121.592 119.800 0.029 0.000 2.341 676 Q HA 0.562 4.902 4.340 0.000 0.000 0.268 676 Q C -1.061 174.959 176.000 0.034 0.000 1.013 676 Q CA -0.628 55.189 55.803 0.023 0.000 0.798 676 Q CB 0.988 29.736 28.738 0.017 0.000 1.253 676 Q HN 0.615 nan 8.270 nan 0.000 0.457 677 V N 1.293 121.225 119.914 0.030 0.000 3.046 677 V HA 0.617 4.737 4.120 0.000 0.000 0.316 677 V C -1.463 174.670 176.094 0.066 0.000 1.104 677 V CA -0.998 61.333 62.300 0.051 0.000 1.006 677 V CB 1.667 33.507 31.823 0.028 0.000 1.058 677 V HN 0.761 nan 8.190 nan 0.000 0.440 678 Y N 3.061 123.344 120.300 -0.028 0.000 2.328 678 Y HA 0.791 5.341 4.550 0.000 0.000 0.333 678 Y C -0.924 174.956 175.900 -0.034 0.000 0.958 678 Y CA -1.217 56.861 58.100 -0.036 0.000 1.167 678 Y CB 1.213 39.658 38.460 -0.026 0.000 1.151 678 Y HN 0.627 nan 8.280 nan 0.000 0.470 679 I N 5.535 125.723 120.570 -0.636 0.000 2.562 679 I HA 0.301 4.471 4.170 0.000 0.000 0.301 679 I C 0.119 175.813 176.117 -0.704 0.000 1.003 679 I CA -0.629 60.370 61.300 -0.502 0.000 1.127 679 I CB 1.904 39.736 38.000 -0.280 0.000 1.304 679 I HN 0.749 nan 8.210 nan 0.000 0.446 680 E N 2.584 122.538 120.200 -0.411 0.000 3.157 680 E HA 0.305 4.655 4.350 0.000 0.000 0.203 680 E C 0.576 177.105 176.600 -0.117 0.000 0.982 680 E CA -0.279 55.960 56.400 -0.269 0.000 1.217 680 E CB 0.915 30.553 29.700 -0.103 0.000 1.123 680 E HN 0.902 nan 8.360 nan 0.000 0.457 681 G N 0.926 109.657 108.800 -0.116 0.000 2.468 681 G HA2 0.132 4.093 3.960 0.000 0.000 0.264 681 G HA3 0.132 4.093 3.960 0.000 0.000 0.264 681 G C -0.106 174.777 174.900 -0.028 0.000 1.460 681 G CA -0.140 44.929 45.100 -0.051 0.000 1.060 681 G HN 0.269 nan 8.290 nan 0.000 0.543 682 Q N -1.561 118.239 119.800 0.000 0.000 2.421 682 Q HA 0.582 4.922 4.340 0.000 0.000 0.280 682 Q C -0.998 175.017 176.000 0.026 0.000 1.085 682 Q CA -0.997 54.814 55.803 0.014 0.000 0.807 682 Q CB 1.941 30.694 28.738 0.025 0.000 1.405 682 Q HN 0.357 nan 8.270 nan 0.000 0.419 683 L N 2.024 123.264 121.223 0.028 0.000 2.490 683 L HA 0.257 4.597 4.340 0.000 0.000 0.274 683 L C 0.271 177.170 176.870 0.049 0.000 1.201 683 L CA 0.210 55.073 54.840 0.039 0.000 0.869 683 L CB 0.290 42.370 42.059 0.035 0.000 1.123 683 L HN 0.654 nan 8.230 nan 0.000 0.484 684 R N 2.383 122.920 120.500 0.062 0.000 2.921 684 R HA 0.199 4.539 4.340 0.000 0.000 0.269 684 R C -1.363 174.994 176.300 0.094 0.000 1.696 684 R CA -0.374 55.771 56.100 0.075 0.000 1.161 684 R CB 1.119 31.471 30.300 0.087 0.000 1.337 684 R HN 0.616 nan 8.270 nan 0.000 0.496 685 T N 5.063 119.671 114.554 0.091 0.000 2.814 685 T HA 0.286 4.636 4.350 0.000 0.000 0.297 685 T C 0.286 175.068 174.700 0.135 0.000 0.956 685 T CA -0.242 61.928 62.100 0.117 0.000 1.123 685 T CB 0.455 69.379 68.868 0.092 0.000 0.902 685 T HN 0.498 nan 8.240 nan 0.000 0.528 686 R N 2.069 122.686 120.500 0.194 0.000 2.534 686 R HA 0.516 4.856 4.340 0.000 0.000 0.301 686 R C -0.701 175.767 176.300 0.281 0.000 0.961 686 R CA -1.113 55.108 56.100 0.201 0.000 0.871 686 R CB 1.564 31.976 30.300 0.185 0.000 1.170 686 R HN 0.389 nan 8.270 nan 0.000 0.446 687 K N 4.855 125.368 120.400 0.189 0.000 2.249 687 K HA 0.244 4.564 4.320 0.000 0.000 0.280 687 K C -1.230 175.498 176.600 0.214 0.000 1.033 687 K CA -0.461 55.901 56.287 0.125 0.000 0.946 687 K CB 0.756 33.279 32.500 0.038 0.000 1.005 687 K HN 0.778 nan 8.250 nan 0.000 0.469 688 W N 1.638 122.922 121.300 -0.028 0.000 3.425 688 W HA 0.194 4.854 4.660 0.000 0.000 0.318 688 W C -1.287 175.199 176.519 -0.056 0.000 1.201 688 W CA -0.876 56.438 57.345 -0.050 0.000 1.212 688 W CB -0.221 29.186 29.460 -0.089 0.000 1.355 688 W HN 0.543 nan 8.180 nan 0.000 0.515 689 T N 0.705 115.265 114.554 0.009 0.000 2.749 689 T HA 0.243 4.594 4.350 0.000 0.000 0.295 689 T C 0.396 175.102 174.700 0.010 0.000 0.936 689 T CA -0.328 61.704 62.100 -0.114 0.000 1.060 689 T CB 1.408 70.252 68.868 -0.041 0.000 0.904 689 T HN 0.409 nan 8.240 nan 0.000 0.500 690 D N 2.677 122.979 120.400 -0.163 0.000 2.228 690 D HA -0.020 4.620 4.640 0.000 0.000 0.259 690 D C 0.853 177.192 176.300 0.065 0.000 1.249 690 D CA -0.432 53.607 54.000 0.066 0.000 0.997 690 D CB 0.084 40.850 40.800 -0.057 0.000 1.151 690 D HN 0.452 nan 8.370 nan 0.000 0.536 691 Q N -1.251 118.591 119.800 0.070 0.000 2.319 691 Q HA 0.157 4.497 4.340 0.000 0.000 0.217 691 Q C -0.396 175.611 176.000 0.012 0.000 0.924 691 Q CA 0.682 56.510 55.803 0.042 0.000 0.964 691 Q CB -0.674 28.089 28.738 0.040 0.000 1.025 691 Q HN 0.549 nan 8.270 nan 0.000 0.465 692 S N -5.140 110.555 115.700 -0.008 0.000 7.171 692 S HA 0.083 4.553 4.470 0.000 0.000 0.054 692 S C 0.800 175.370 174.600 -0.050 0.000 1.447 692 S CA -0.364 57.822 58.200 -0.024 0.000 1.096 692 S CB -0.830 62.358 63.200 -0.021 0.000 1.278 692 S HN 0.338 nan 8.310 nan 0.000 0.541 693 G N 2.001 110.754 108.800 -0.078 0.000 2.588 693 G HA2 0.553 4.513 3.960 0.000 0.000 0.281 693 G HA3 0.553 4.513 3.960 0.000 0.000 0.281 693 G C -0.893 173.897 174.900 -0.183 0.000 1.236 693 G CA -0.544 44.490 45.100 -0.109 0.000 0.969 693 G HN 0.562 nan 8.290 nan 0.000 0.504 694 Q N 0.203 119.888 119.800 -0.193 0.000 2.274 694 Q HA 0.326 4.667 4.340 0.000 0.000 0.256 694 Q C -1.233 174.530 176.000 -0.395 0.000 0.927 694 Q CA -0.341 55.300 55.803 -0.270 0.000 0.939 694 Q CB 1.579 30.215 28.738 -0.169 0.000 1.201 694 Q HN 0.358 nan 8.270 nan 0.000 0.426 695 D N 2.082 122.038 120.400 -0.740 0.000 2.433 695 D HA 0.417 5.058 4.640 0.000 0.000 0.236 695 D C -0.673 175.129 176.300 -0.830 0.000 1.026 695 D CA -0.612 52.867 54.000 -0.869 0.000 0.884 695 D CB 1.386 41.331 40.800 -1.424 0.000 1.384 695 D HN 0.374 nan 8.370 nan 0.000 0.477 696 R N 1.301 121.667 120.500 -0.223 0.000 2.575 696 R HA 0.468 4.808 4.340 0.000 0.000 0.293 696 R C -1.177 175.464 176.300 0.568 0.000 0.983 696 R CA -0.712 55.463 56.100 0.125 0.000 0.887 696 R CB 1.032 31.378 30.300 0.078 0.000 1.184 696 R HN 0.490 nan 8.270 nan 0.000 0.445 697 Y N 0.582 121.099 120.300 0.360 0.000 2.364 697 Y HA 0.274 4.824 4.550 0.000 0.000 0.340 697 Y C 0.138 176.130 175.900 0.154 0.000 0.975 697 Y CA -1.050 57.211 58.100 0.268 0.000 1.089 697 Y CB 3.001 41.637 38.460 0.293 0.000 1.192 697 Y HN 0.455 nan 8.280 nan 0.000 0.454 698 T N 3.080 117.725 114.554 0.152 0.000 2.738 698 T HA 0.235 4.585 4.350 0.000 0.000 0.298 698 T C -0.073 174.672 174.700 0.074 0.000 0.962 698 T CA -0.516 61.641 62.100 0.096 0.000 0.972 698 T CB 0.133 69.027 68.868 0.043 0.000 0.928 698 T HN 0.662 nan 8.240 nan 0.000 0.474 699 T N 1.014 115.623 114.554 0.093 0.000 2.912 699 T HA 0.507 4.857 4.350 0.000 0.000 0.288 699 T C -0.402 174.329 174.700 0.051 0.000 1.030 699 T CA -1.149 60.993 62.100 0.070 0.000 1.020 699 T CB 1.542 70.454 68.868 0.073 0.000 1.056 699 T HN 0.181 nan 8.240 nan 0.000 0.480 700 E N 1.868 122.090 120.200 0.036 0.000 2.070 700 E HA 0.338 4.688 4.350 0.000 0.000 0.282 700 E C -0.651 175.935 176.600 -0.023 0.000 1.104 700 E CA -0.202 56.205 56.400 0.012 0.000 0.876 700 E CB 0.995 30.699 29.700 0.006 0.000 1.055 700 E HN 0.492 nan 8.360 nan 0.000 0.401 701 V N 3.969 123.882 119.914 -0.001 0.000 2.370 701 V HA 0.178 4.298 4.120 0.000 0.000 0.279 701 V C 0.228 176.328 176.094 0.010 0.000 1.029 701 V CA -0.844 61.455 62.300 -0.001 0.000 0.870 701 V CB 1.671 33.554 31.823 0.101 0.000 0.984 701 V HN 0.296 nan 8.190 nan 0.000 0.451 702 V N 5.458 125.352 119.914 -0.034 0.000 2.270 702 V HA 0.358 4.479 4.120 0.000 0.000 0.263 702 V C -0.028 176.127 176.094 0.102 0.000 1.066 702 V CA -0.461 61.839 62.300 0.000 0.000 0.857 702 V CB 1.172 32.965 31.823 -0.049 0.000 1.099 702 V HN 0.573 nan 8.190 nan 0.000 0.476 703 V N 5.890 125.885 119.914 0.136 0.000 2.325 703 V HA 0.433 4.553 4.120 0.000 0.000 0.280 703 V C 0.619 176.768 176.094 0.092 0.000 1.016 703 V CA -0.001 62.404 62.300 0.175 0.000 0.818 703 V CB 0.293 32.235 31.823 0.198 0.000 1.019 703 V HN 1.025 nan 8.190 nan 0.000 0.434 704 N N 3.138 121.886 118.700 0.080 0.000 3.268 704 N HA -0.306 4.435 4.740 0.000 0.000 0.220 704 N C 1.096 176.633 175.510 0.046 0.000 0.158 704 N CA 2.114 55.197 53.050 0.053 0.000 3.693 704 N CB -1.418 37.092 38.487 0.039 0.000 1.061 704 N HN 0.537 nan 8.380 nan 0.000 0.266 705 V N 0.285 120.224 119.914 0.042 0.000 2.764 705 V HA -0.104 4.016 4.120 0.000 0.000 0.261 705 V C 1.538 177.654 176.094 0.037 0.000 1.108 705 V CA 1.964 64.286 62.300 0.036 0.000 1.129 705 V CB -1.332 30.511 31.823 0.032 0.000 0.701 705 V HN 0.662 nan 8.190 nan 0.000 0.495 706 G N -1.828 106.995 108.800 0.037 0.000 3.247 706 G HA2 0.741 4.701 3.960 0.000 0.000 0.226 706 G HA3 0.741 4.701 3.960 0.000 0.000 0.226 706 G C -0.378 174.546 174.900 0.041 0.000 1.220 706 G CA -0.277 44.841 45.100 0.030 0.000 0.875 706 G HN 0.845 nan 8.290 nan 0.000 0.606 707 G N -1.857 106.957 108.800 0.024 0.000 2.386 707 G HA2 0.526 4.486 3.960 0.000 0.000 0.302 707 G HA3 0.526 4.486 3.960 0.000 0.000 0.302 707 G C -0.864 174.062 174.900 0.043 0.000 1.629 707 G CA 0.326 45.452 45.100 0.043 0.000 0.917 707 G HN 0.924 nan 8.290 nan 0.000 0.676 708 T N 0.170 114.746 114.554 0.036 0.000 2.913 708 T HA 0.732 5.082 4.350 0.000 0.000 0.287 708 T C 0.053 174.818 174.700 0.108 0.000 1.008 708 T CA -0.064 62.063 62.100 0.046 0.000 1.067 708 T CB 0.854 69.732 68.868 0.016 0.000 0.996 708 T HN 0.986 nan 8.240 nan 0.000 0.513 709 M N 3.814 123.498 119.600 0.141 0.000 2.365 709 M HA 0.348 4.828 4.480 0.000 0.000 0.288 709 M C -1.559 174.808 176.300 0.112 0.000 1.152 709 M CA -0.616 54.762 55.300 0.129 0.000 0.948 709 M CB 2.031 34.723 32.600 0.153 0.000 1.729 709 M HN 0.818 nan 8.290 nan 0.000 0.487 710 Q N 2.999 122.842 119.800 0.071 0.000 2.248 710 Q HA 0.740 5.080 4.340 0.000 0.000 0.263 710 Q C -1.503 174.520 176.000 0.037 0.000 1.007 710 Q CA -1.065 54.772 55.803 0.057 0.000 0.877 710 Q CB 2.316 31.086 28.738 0.053 0.000 1.315 710 Q HN 0.641 nan 8.270 nan 0.000 0.454 711 M N 1.370 120.989 119.600 0.031 0.000 2.613 711 M HA 0.363 4.843 4.480 0.000 0.000 0.301 711 M C -0.626 175.680 176.300 0.010 0.000 1.205 711 M CA -1.195 54.114 55.300 0.015 0.000 0.950 711 M CB 0.987 33.596 32.600 0.014 0.000 1.585 711 M HN 0.690 nan 8.290 nan 0.000 0.490 712 L N 2.595 123.819 121.223 0.001 0.000 3.244 712 L HA -0.120 4.220 4.340 0.000 0.000 0.589 712 L C 0.109 176.977 176.870 -0.004 0.000 1.005 712 L CA 1.538 56.377 54.840 -0.002 0.000 1.258 712 L CB -1.732 40.328 42.059 0.003 0.000 1.311 712 L HN 1.117 nan 8.230 nan 0.000 0.677 713 G N 2.622 111.413 108.800 -0.014 0.000 2.892 713 G HA2 0.292 4.252 3.960 0.000 0.000 0.686 713 G HA3 0.292 4.252 3.960 0.000 0.000 0.686 713 G C 0.409 175.290 174.900 -0.031 0.000 1.244 713 G CA 0.033 45.117 45.100 -0.028 0.000 0.947 713 G HN 2.019 nan 8.290 nan 0.000 0.584 714 G N 0.485 109.248 108.800 -0.062 0.000 3.187 714 G HA2 0.583 4.543 3.960 0.000 0.000 0.175 714 G HA3 0.583 4.543 3.960 0.000 0.000 0.175 714 G C 0.799 175.598 174.900 -0.168 0.000 1.112 714 G CA 0.052 45.112 45.100 -0.068 0.000 0.821 714 G HN 0.818 nan 8.290 nan 0.000 0.636 715 R N 0.592 121.009 120.500 -0.139 0.000 2.397 715 R HA 0.031 4.371 4.340 0.000 0.000 0.213 715 R C 1.430 177.594 176.300 -0.228 0.000 1.102 715 R CA 0.508 56.480 56.100 -0.213 0.000 1.040 715 R CB -0.044 30.218 30.300 -0.063 0.000 0.844 715 R HN 0.493 nan 8.270 nan 0.000 0.478 716 Q N 0.000 119.691 119.800 -0.182 0.000 2.315 716 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 716 Q CA 0.000 55.722 55.803 -0.135 0.000 1.022 716 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 716 Q HN 0.000 nan 8.270 nan 0.000 0.481