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 3mb4_1_A DATA FIRST_RESID 620 DATA SEQUENCE SKYMTPMQQK LNEVYEAVKN YTDKRGRRLS AIFLRLPSRS ELPDYYLTIK DATA SEQUENCE KPMDMEKIRS HMMANKYQDI DSMVEDFVMM FNNACTYNEP ESLIYKDALV DATA SEQUENCE LHKVLLETRR DLEGD 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 620 S HA 0.000 nan 4.470 nan 0.000 0.327 620 S C 0.000 174.544 174.600 -0.093 0.000 1.055 620 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 620 S CB 0.000 63.172 63.200 -0.048 0.000 0.593 621 K N 0.339 120.597 120.400 -0.237 0.000 2.418 621 K HA 0.210 4.530 4.320 0.000 0.000 0.195 621 K C -0.630 175.789 176.600 -0.302 0.000 1.035 621 K CA 0.208 56.314 56.287 -0.301 0.000 1.003 621 K CB -0.229 32.047 32.500 -0.373 0.000 0.793 621 K HN 0.405 nan 8.250 nan 0.000 0.494 622 Y N 2.266 122.571 120.300 0.010 0.000 2.452 622 Y HA 0.262 4.812 4.550 0.000 0.000 0.348 622 Y C 0.456 176.364 175.900 0.012 0.000 0.985 622 Y CA -0.809 57.297 58.100 0.011 0.000 1.214 622 Y CB 0.511 38.977 38.460 0.010 0.000 1.136 622 Y HN -0.067 nan 8.280 nan 0.000 0.523 623 M N 2.994 122.687 119.600 0.155 0.000 2.233 623 M HA 0.162 4.642 4.480 0.000 0.000 0.350 623 M C 0.687 177.042 176.300 0.093 0.000 1.176 623 M CA -0.373 54.985 55.300 0.097 0.000 1.150 623 M CB 0.772 33.417 32.600 0.074 0.000 1.530 623 M HN 0.754 nan 8.290 nan 0.000 0.459 624 T N -0.065 114.530 114.554 0.069 0.000 2.802 624 T HA 0.136 4.486 4.350 0.000 0.000 0.305 624 T C -2.076 172.653 174.700 0.048 0.000 1.053 624 T CA -1.347 60.784 62.100 0.053 0.000 1.058 624 T CB 0.284 69.178 68.868 0.043 0.000 0.988 624 T HN 0.409 nan 8.240 nan 0.000 0.539 625 P HA -0.164 nan 4.420 nan 0.000 0.216 625 P C 1.714 179.036 177.300 0.036 0.000 1.157 625 P CA 1.110 64.230 63.100 0.033 0.000 0.880 625 P CB -0.096 31.617 31.700 0.023 0.000 0.791 626 M N -0.538 119.084 119.600 0.037 0.000 2.117 626 M HA -0.192 4.288 4.480 0.000 0.000 0.262 626 M C 2.009 178.341 176.300 0.053 0.000 1.065 626 M CA 1.848 57.173 55.300 0.042 0.000 1.114 626 M CB -1.249 31.376 32.600 0.042 0.000 1.361 626 M HN -0.125 nan 8.290 nan 0.000 0.408 627 Q N -0.586 119.247 119.800 0.056 0.000 2.135 627 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 627 Q C 2.156 178.193 176.000 0.063 0.000 0.981 627 Q CA 1.999 57.839 55.803 0.062 0.000 0.856 627 Q CB -0.294 28.477 28.738 0.056 0.000 0.902 627 Q HN 0.684 nan 8.270 nan 0.000 0.425 628 Q N 0.348 120.182 119.800 0.057 0.000 2.123 628 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 628 Q C 1.938 177.971 176.000 0.055 0.000 0.966 628 Q CA 0.929 56.766 55.803 0.057 0.000 0.845 628 Q CB 0.001 28.771 28.738 0.052 0.000 0.907 628 Q HN 0.194 nan 8.270 nan 0.000 0.439 629 K N 0.860 121.288 120.400 0.047 0.000 2.025 629 K HA -0.126 4.194 4.320 0.000 0.000 0.207 629 K C 1.997 178.626 176.600 0.049 0.000 1.049 629 K CA 0.798 57.108 56.287 0.038 0.000 0.933 629 K CB -0.023 32.493 32.500 0.027 0.000 0.714 629 K HN 0.109 nan 8.250 nan 0.000 0.438 630 L N 1.264 122.524 121.223 0.061 0.000 1.990 630 L HA -0.276 4.064 4.340 0.000 0.000 0.213 630 L C 2.561 179.508 176.870 0.129 0.000 1.072 630 L CA 1.637 56.526 54.840 0.083 0.000 0.755 630 L CB -0.717 41.402 42.059 0.100 0.000 0.889 630 L HN 0.438 nan 8.230 nan 0.000 0.432 631 N N -0.022 118.748 118.700 0.116 0.000 2.104 631 N HA -0.281 4.459 4.740 0.000 0.000 0.190 631 N C 1.887 177.494 175.510 0.161 0.000 1.024 631 N CA 1.787 54.922 53.050 0.142 0.000 0.853 631 N CB 0.054 38.599 38.487 0.097 0.000 1.008 631 N HN 0.406 nan 8.380 nan 0.000 0.424 632 E N 0.098 120.359 120.200 0.101 0.000 2.077 632 E HA -0.126 4.224 4.350 0.000 0.000 0.193 632 E C 2.044 178.674 176.600 0.050 0.000 0.989 632 E CA 0.947 57.389 56.400 0.071 0.000 0.800 632 E CB 0.172 29.897 29.700 0.042 0.000 0.746 632 E HN 0.148 nan 8.360 nan 0.000 0.452 633 V N 0.484 120.423 119.914 0.042 0.000 2.295 633 V HA -0.266 3.854 4.120 0.000 0.000 0.246 633 V C 2.099 178.172 176.094 -0.034 0.000 1.049 633 V CA 2.120 64.403 62.300 -0.028 0.000 1.024 633 V CB -0.740 31.059 31.823 -0.041 0.000 0.648 633 V HN 0.430 nan 8.190 nan 0.000 0.447 634 Y N 1.130 121.450 120.300 0.033 0.000 2.145 634 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 634 Y C 2.661 178.622 175.900 0.103 0.000 1.145 634 Y CA 2.005 60.198 58.100 0.156 0.000 1.148 634 Y CB -0.109 38.478 38.460 0.210 0.000 0.981 634 Y HN 0.222 nan 8.280 nan 0.000 0.507 635 E N 0.282 120.576 120.200 0.157 0.000 2.153 635 E HA -0.183 4.167 4.350 0.000 0.000 0.194 635 E C 2.356 178.947 176.600 -0.015 0.000 0.988 635 E CA 0.976 57.425 56.400 0.082 0.000 0.811 635 E CB -0.509 29.274 29.700 0.138 0.000 0.746 635 E HN 0.609 nan 8.360 nan 0.000 0.466 636 A N 0.944 123.740 122.820 -0.039 0.000 1.902 636 A HA -0.130 4.190 4.320 0.000 0.000 0.217 636 A C 2.594 180.136 177.584 -0.070 0.000 1.181 636 A CA 1.394 53.404 52.037 -0.045 0.000 0.623 636 A CB -0.571 18.384 19.000 -0.075 0.000 0.818 636 A HN 0.133 nan 8.150 nan 0.000 0.443 637 V N 0.138 119.938 119.914 -0.190 0.000 2.323 637 V HA -0.228 3.892 4.120 0.000 0.000 0.244 637 V C 2.510 178.564 176.094 -0.067 0.000 1.041 637 V CA 2.258 64.443 62.300 -0.192 0.000 1.025 637 V CB -0.659 30.919 31.823 -0.408 0.000 0.656 637 V HN 0.668 nan 8.190 nan 0.000 0.451 638 K N 0.347 120.654 120.400 -0.155 0.000 2.063 638 K HA -0.200 4.120 4.320 0.000 0.000 0.208 638 K C 1.753 178.369 176.600 0.026 0.000 1.048 638 K CA 1.886 58.124 56.287 -0.081 0.000 0.928 638 K CB -0.106 32.303 32.500 -0.150 0.000 0.713 638 K HN 0.427 nan 8.250 nan 0.000 0.442 639 N N -0.260 118.457 118.700 0.030 0.000 2.353 639 N HA -0.087 4.653 4.740 0.000 0.000 0.185 639 N C -0.321 175.217 175.510 0.046 0.000 1.098 639 N CA 0.032 53.107 53.050 0.042 0.000 0.872 639 N CB -0.034 38.473 38.487 0.034 0.000 0.970 639 N HN 0.187 nan 8.380 nan 0.000 0.467 640 Y N 3.132 123.416 120.300 -0.028 0.000 2.865 640 Y HA -0.081 4.469 4.550 0.000 0.000 0.338 640 Y C 0.466 176.362 175.900 -0.007 0.000 1.269 640 Y CA -0.165 57.918 58.100 -0.029 0.000 1.585 640 Y CB 0.122 38.552 38.460 -0.050 0.000 1.224 640 Y HN -0.079 nan 8.280 nan 0.000 0.554 641 T N 3.717 117.829 114.554 -0.736 0.000 2.841 641 T HA 0.438 4.788 4.350 0.000 0.000 0.283 641 T C -0.542 173.597 174.700 -0.935 0.000 1.000 641 T CA -0.961 60.770 62.100 -0.616 0.000 0.977 641 T CB 1.447 70.149 68.868 -0.277 0.000 0.979 641 T HN 0.650 nan 8.240 nan 0.000 0.446 642 D N 1.954 122.006 120.400 -0.579 0.000 2.414 642 D HA 0.219 4.859 4.640 0.000 0.000 0.259 642 D C 1.035 177.237 176.300 -0.163 0.000 1.269 642 D CA -0.738 53.082 54.000 -0.300 0.000 1.028 642 D CB 0.646 41.442 40.800 -0.006 0.000 1.093 642 D HN 0.580 nan 8.370 nan 0.000 0.545 643 K N -1.105 119.259 120.400 -0.060 0.000 2.283 643 K HA -0.023 4.297 4.320 0.000 0.000 0.202 643 K C 1.805 178.383 176.600 -0.037 0.000 1.048 643 K CA 0.791 57.053 56.287 -0.041 0.000 0.948 643 K CB -0.023 32.472 32.500 -0.008 0.000 0.742 643 K HN 0.283 nan 8.250 nan 0.000 0.458 644 R N -0.435 120.046 120.500 -0.032 0.000 2.317 644 R HA 0.057 4.398 4.340 0.000 0.000 0.208 644 R C 0.870 177.150 176.300 -0.035 0.000 0.914 644 R CA 0.502 56.587 56.100 -0.024 0.000 1.060 644 R CB 0.551 30.847 30.300 -0.008 0.000 1.015 644 R HN 0.342 nan 8.270 nan 0.000 0.498 645 G N 1.618 110.381 108.800 -0.062 0.000 2.175 645 G HA2 -0.331 3.629 3.960 0.000 0.000 0.244 645 G HA3 -0.331 3.629 3.960 0.000 0.000 0.244 645 G C 0.077 174.940 174.900 -0.061 0.000 0.982 645 G CA -0.106 44.954 45.100 -0.067 0.000 0.641 645 G HN 0.342 nan 8.290 nan 0.000 0.527 646 R N 0.603 121.071 120.500 -0.053 0.000 2.298 646 R HA 0.495 4.835 4.340 0.000 0.000 0.310 646 R C 0.540 176.825 176.300 -0.025 0.000 1.068 646 R CA -0.630 55.459 56.100 -0.019 0.000 0.957 646 R CB 0.308 30.616 30.300 0.014 0.000 1.003 646 R HN 0.237 nan 8.270 nan 0.000 0.454 647 R N 5.085 125.589 120.500 0.006 0.000 2.235 647 R HA 0.069 4.409 4.340 0.000 0.000 0.338 647 R C 0.465 176.833 176.300 0.114 0.000 1.087 647 R CA -0.470 55.651 56.100 0.035 0.000 0.948 647 R CB 0.503 30.821 30.300 0.029 0.000 1.099 647 R HN 0.613 nan 8.270 nan 0.000 0.483 648 L N 2.663 123.998 121.223 0.186 0.000 2.201 648 L HA -0.155 4.185 4.340 0.000 0.000 0.212 648 L C 2.323 179.401 176.870 0.346 0.000 1.105 648 L CA 1.707 56.702 54.840 0.259 0.000 0.775 648 L CB -0.456 41.782 42.059 0.298 0.000 0.913 648 L HN 0.691 nan 8.230 nan 0.000 0.440 649 S N -0.976 114.910 115.700 0.309 0.000 2.474 649 S HA -0.100 4.370 4.470 0.000 0.000 0.235 649 S C 2.189 176.973 174.600 0.306 0.000 0.997 649 S CA 0.600 59.026 58.200 0.378 0.000 0.949 649 S CB -0.553 62.782 63.200 0.224 0.000 0.766 649 S HN 0.318 nan 8.310 nan 0.000 0.517 650 A N 2.963 125.893 122.820 0.184 0.000 1.958 650 A HA -0.080 4.240 4.320 0.000 0.000 0.221 650 A C 2.215 179.824 177.584 0.042 0.000 1.178 650 A CA 1.734 53.830 52.037 0.098 0.000 0.642 650 A CB -1.009 18.027 19.000 0.060 0.000 0.816 650 A HN 0.984 nan 8.150 nan 0.000 0.453 651 I N -5.905 114.644 120.570 -0.034 0.000 3.684 651 I HA 0.232 4.402 4.170 0.000 0.000 0.304 651 I C 1.015 176.890 176.117 -0.402 0.000 1.278 651 I CA 0.506 61.665 61.300 -0.236 0.000 1.272 651 I CB -0.083 37.719 38.000 -0.328 0.000 1.029 651 I HN 0.079 nan 8.210 nan 0.000 0.458 652 F N 0.733 120.725 119.950 0.071 0.000 2.678 652 F HA 0.359 4.886 4.527 0.000 0.000 0.305 652 F C 1.817 177.638 175.800 0.036 0.000 1.090 652 F CA -0.003 58.037 58.000 0.067 0.000 1.272 652 F CB 0.031 39.112 39.000 0.136 0.000 1.060 652 F HN -0.022 nan 8.300 nan 0.000 0.576 653 L N -0.564 120.751 121.223 0.154 0.000 2.027 653 L HA -0.053 4.287 4.340 0.000 0.000 0.206 653 L C 0.849 177.759 176.870 0.067 0.000 1.074 653 L CA 1.221 56.133 54.840 0.121 0.000 0.745 653 L CB -0.185 41.933 42.059 0.099 0.000 0.898 653 L HN -0.054 nan 8.230 nan 0.000 0.433 654 R N -0.340 120.173 120.500 0.021 0.000 2.533 654 R HA 0.459 4.799 4.340 0.000 0.000 0.288 654 R C -1.156 175.112 176.300 -0.053 0.000 1.039 654 R CA -0.377 55.718 56.100 -0.008 0.000 0.909 654 R CB 1.146 31.442 30.300 -0.006 0.000 1.195 654 R HN -0.058 nan 8.270 nan 0.000 0.438 655 L N 5.300 126.480 121.223 -0.071 0.000 2.473 655 L HA 0.374 4.714 4.340 0.000 0.000 0.268 655 L C -1.358 175.452 176.870 -0.101 0.000 1.215 655 L CA -1.527 53.219 54.840 -0.156 0.000 0.823 655 L CB 0.287 42.231 42.059 -0.192 0.000 1.099 655 L HN 0.582 nan 8.230 nan 0.000 0.483 656 P HA 0.049 nan 4.420 nan 0.000 0.269 656 P C -0.622 176.713 177.300 0.059 0.000 1.215 656 P CA -0.462 62.605 63.100 -0.055 0.000 0.780 656 P CB 0.678 32.327 31.700 -0.086 0.000 0.898 657 S N 1.769 117.487 115.700 0.031 0.000 2.589 657 S HA 0.116 4.586 4.470 0.000 0.000 0.265 657 S C 1.351 175.931 174.600 -0.032 0.000 1.342 657 S CA -0.520 57.672 58.200 -0.012 0.000 1.005 657 S CB 0.554 63.727 63.200 -0.045 0.000 0.909 657 S HN 0.378 nan 8.310 nan 0.000 0.555 658 R N 0.812 121.116 120.500 -0.326 0.000 2.152 658 R HA -0.041 4.299 4.340 0.000 0.000 0.232 658 R C 1.956 178.192 176.300 -0.108 0.000 1.117 658 R CA 1.375 57.203 56.100 -0.452 0.000 0.981 658 R CB -0.579 29.337 30.300 -0.639 0.000 0.870 658 R HN 0.634 nan 8.270 nan 0.000 0.451 659 S N 0.404 116.058 115.700 -0.077 0.000 2.503 659 S HA 0.017 4.487 4.470 0.000 0.000 0.217 659 S C 1.405 176.009 174.600 0.007 0.000 0.999 659 S CA 0.336 58.521 58.200 -0.026 0.000 0.914 659 S CB 0.326 63.505 63.200 -0.035 0.000 0.782 659 S HN 0.333 nan 8.310 nan 0.000 0.520 660 E N 0.100 120.309 120.200 0.015 0.000 2.158 660 E HA 0.070 4.420 4.350 0.000 0.000 0.191 660 E C -0.223 176.412 176.600 0.058 0.000 0.982 660 E CA 0.665 57.082 56.400 0.028 0.000 0.823 660 E CB 0.250 29.959 29.700 0.015 0.000 0.766 660 E HN 0.109 nan 8.360 nan 0.000 0.468 661 L N 0.527 121.810 121.223 0.101 0.000 2.472 661 L HA 0.193 4.533 4.340 0.000 0.000 0.256 661 L C -2.279 174.730 176.870 0.233 0.000 1.560 661 L CA -1.310 53.614 54.840 0.141 0.000 0.805 661 L CB 1.433 43.541 42.059 0.082 0.000 1.017 661 L HN -0.169 nan 8.230 nan 0.000 0.519 662 P HA -0.203 nan 4.420 nan 0.000 0.216 662 P C 1.056 178.495 177.300 0.232 0.000 1.150 662 P CA 1.291 64.509 63.100 0.197 0.000 0.837 662 P CB 0.410 32.175 31.700 0.108 0.000 0.786 663 D N -1.161 119.363 120.400 0.206 0.000 2.158 663 D HA -0.246 4.394 4.640 0.000 0.000 0.197 663 D C 2.002 178.431 176.300 0.215 0.000 0.995 663 D CA 1.006 55.137 54.000 0.219 0.000 0.846 663 D CB -0.851 40.108 40.800 0.264 0.000 0.941 663 D HN 0.095 nan 8.370 nan 0.000 0.456 664 Y N -0.434 119.849 120.300 -0.029 0.000 2.097 664 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 664 Y C 1.663 177.370 175.900 -0.321 0.000 1.152 664 Y CA 1.924 59.740 58.100 -0.474 0.000 1.136 664 Y CB -0.482 37.529 38.460 -0.748 0.000 0.975 664 Y HN 0.084 nan 8.280 nan 0.000 0.498 665 Y N -0.813 119.516 120.300 0.047 0.000 2.516 665 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 665 Y C 2.189 178.076 175.900 -0.021 0.000 1.131 665 Y CA 0.680 58.792 58.100 0.020 0.000 1.281 665 Y CB -0.188 38.313 38.460 0.069 0.000 1.013 665 Y HN 0.155 nan 8.280 nan 0.000 0.554 666 L N -1.130 120.163 121.223 0.117 0.000 2.179 666 L HA -0.153 4.187 4.340 0.000 0.000 0.208 666 L C 1.980 178.857 176.870 0.012 0.000 1.096 666 L CA 1.359 56.240 54.840 0.068 0.000 0.779 666 L CB -0.364 41.743 42.059 0.080 0.000 0.922 666 L HN 0.197 nan 8.230 nan 0.000 0.443 667 T N -0.469 114.064 114.554 -0.035 0.000 2.976 667 T HA 0.126 4.476 4.350 0.000 0.000 0.257 667 T C 0.833 175.450 174.700 -0.140 0.000 1.051 667 T CA 0.419 62.491 62.100 -0.047 0.000 1.141 667 T CB 0.322 69.227 68.868 0.062 0.000 0.881 667 T HN -0.106 nan 8.240 nan 0.000 0.461 668 I N 2.632 123.019 120.570 -0.304 0.000 2.307 668 I HA 0.319 4.489 4.170 0.000 0.000 0.289 668 I C 1.046 177.069 176.117 -0.156 0.000 1.021 668 I CA -0.596 60.508 61.300 -0.327 0.000 1.224 668 I CB 1.349 38.923 38.000 -0.710 0.000 1.376 668 I HN 0.104 nan 8.210 nan 0.000 0.470 669 K N 5.215 125.570 120.400 -0.076 0.000 2.097 669 K HA -0.088 4.232 4.320 0.000 0.000 0.205 669 K C 0.793 177.395 176.600 0.004 0.000 1.050 669 K CA 1.414 57.689 56.287 -0.020 0.000 0.938 669 K CB 0.343 32.837 32.500 -0.010 0.000 0.718 669 K HN 0.397 nan 8.250 nan 0.000 0.442 670 K N 1.248 121.646 120.400 -0.004 0.000 2.624 670 K HA 0.272 4.592 4.320 0.000 0.000 0.200 670 K C -2.743 173.875 176.600 0.031 0.000 1.036 670 K CA -2.258 54.043 56.287 0.024 0.000 1.029 670 K CB 1.512 34.025 32.500 0.022 0.000 1.317 670 K HN -0.131 nan 8.250 nan 0.000 0.555 671 P HA 0.043 nan 4.420 nan 0.000 0.265 671 P C -0.971 176.372 177.300 0.072 0.000 1.193 671 P CA -0.148 63.001 63.100 0.083 0.000 0.765 671 P CB 0.598 32.386 31.700 0.148 0.000 0.823 672 M N 3.286 122.918 119.600 0.053 0.000 2.371 672 M HA 0.411 4.892 4.480 0.000 0.000 0.287 672 M C -1.884 174.413 176.300 -0.006 0.000 1.149 672 M CA -0.571 54.735 55.300 0.010 0.000 0.929 672 M CB 1.782 34.368 32.600 -0.023 0.000 1.683 672 M HN 0.329 nan 8.290 nan 0.000 0.470 673 D N 2.630 123.013 120.400 -0.029 0.000 2.610 673 D HA 0.421 5.061 4.640 0.000 0.000 0.271 673 D C 0.250 176.524 176.300 -0.044 0.000 1.174 673 D CA -0.633 53.360 54.000 -0.011 0.000 0.949 673 D CB 0.690 41.497 40.800 0.013 0.000 1.430 673 D HN 0.645 nan 8.370 nan 0.000 0.467 674 M N -0.546 119.068 119.600 0.023 0.000 2.229 674 M HA -0.062 4.418 4.480 0.000 0.000 0.264 674 M C 1.664 178.047 176.300 0.138 0.000 1.063 674 M CA 1.498 56.844 55.300 0.077 0.000 1.114 674 M CB -0.271 32.432 32.600 0.172 0.000 1.387 674 M HN 0.611 nan 8.290 nan 0.000 0.420 675 E N 1.231 121.476 120.200 0.074 0.000 2.110 675 E HA -0.215 4.135 4.350 0.000 0.000 0.193 675 E C 1.805 178.365 176.600 -0.066 0.000 0.988 675 E CA 1.614 58.028 56.400 0.024 0.000 0.804 675 E CB -0.080 29.625 29.700 0.009 0.000 0.745 675 E HN 0.366 nan 8.360 nan 0.000 0.458 676 K N -0.090 120.250 120.400 -0.100 0.000 2.057 676 K HA -0.069 4.251 4.320 0.000 0.000 0.206 676 K C 2.124 178.556 176.600 -0.280 0.000 1.050 676 K CA 1.480 57.625 56.287 -0.237 0.000 0.935 676 K CB -0.195 32.202 32.500 -0.171 0.000 0.715 676 K HN 0.189 nan 8.250 nan 0.000 0.439 677 I N 0.631 121.152 120.570 -0.082 0.000 2.127 677 I HA -0.305 3.865 4.170 0.000 0.000 0.241 677 I C 2.780 178.930 176.117 0.056 0.000 1.075 677 I CA 1.295 62.641 61.300 0.076 0.000 1.334 677 I CB -0.354 37.579 38.000 -0.112 0.000 1.040 677 I HN 0.247 nan 8.210 nan 0.000 0.405 678 R N 0.544 120.983 120.500 -0.101 0.000 2.083 678 R HA -0.215 4.125 4.340 0.000 0.000 0.237 678 R C 2.555 178.748 176.300 -0.179 0.000 1.137 678 R CA 2.077 57.972 56.100 -0.342 0.000 0.951 678 R CB -0.342 29.738 30.300 -0.366 0.000 0.851 678 R HN 0.261 nan 8.270 nan 0.000 0.434 679 S N -0.254 115.347 115.700 -0.164 0.000 2.365 679 S HA -0.197 4.273 4.470 0.000 0.000 0.225 679 S C 1.879 176.404 174.600 -0.125 0.000 1.039 679 S CA 1.333 59.436 58.200 -0.161 0.000 1.033 679 S CB -0.335 62.738 63.200 -0.212 0.000 0.887 679 S HN 0.498 nan 8.310 nan 0.000 0.447 680 H N 0.621 119.607 119.070 -0.141 0.000 2.353 680 H HA -0.016 4.540 4.556 0.000 0.000 0.300 680 H C 2.182 177.348 175.328 -0.270 0.000 1.090 680 H CA 1.732 57.609 56.048 -0.284 0.000 1.327 680 H CB -0.747 28.691 29.762 -0.539 0.000 1.383 680 H HN 0.510 nan 8.280 nan 0.000 0.508 681 M N -0.327 119.311 119.600 0.063 0.000 2.086 681 M HA -0.156 4.324 4.480 0.000 0.000 0.261 681 M C 1.692 178.011 176.300 0.032 0.000 1.067 681 M CA 1.430 56.824 55.300 0.156 0.000 1.116 681 M CB 0.080 32.790 32.600 0.185 0.000 1.348 681 M HN 0.062 nan 8.290 nan 0.000 0.407 682 M N 0.180 119.764 119.600 -0.027 0.000 2.279 682 M HA -0.057 4.423 4.480 0.000 0.000 0.264 682 M C 2.122 178.406 176.300 -0.026 0.000 1.062 682 M CA 1.438 56.717 55.300 -0.036 0.000 1.099 682 M CB -1.569 30.994 32.600 -0.060 0.000 1.394 682 M HN 0.478 nan 8.290 nan 0.000 0.426 683 A N 0.020 122.821 122.820 -0.031 0.000 2.238 683 A HA 0.025 4.345 4.320 0.000 0.000 0.208 683 A C 0.586 178.152 177.584 -0.029 0.000 1.177 683 A CA 0.160 52.179 52.037 -0.030 0.000 0.804 683 A CB -0.477 18.505 19.000 -0.030 0.000 0.823 683 A HN 0.634 nan 8.150 nan 0.000 0.482 684 N N -0.883 117.805 118.700 -0.019 0.000 2.754 684 N HA -0.161 4.579 4.740 0.000 0.000 0.248 684 N C 0.408 175.895 175.510 -0.038 0.000 1.093 684 N CA 1.395 54.442 53.050 -0.005 0.000 0.699 684 N CB -1.279 37.209 38.487 0.003 0.000 1.016 684 N HN 0.713 nan 8.380 nan 0.000 0.552 685 K N -0.820 119.511 120.400 -0.116 0.000 2.393 685 K HA 0.061 4.381 4.320 0.000 0.000 0.193 685 K C -0.224 176.216 176.600 -0.266 0.000 1.026 685 K CA 0.396 56.559 56.287 -0.206 0.000 1.064 685 K CB 0.256 32.596 32.500 -0.267 0.000 0.833 685 K HN 0.166 nan 8.250 nan 0.000 0.521 686 Y N 1.368 121.659 120.300 -0.015 0.000 2.350 686 Y HA 0.092 4.642 4.550 0.000 0.000 0.340 686 Y C 1.173 177.073 175.900 -0.000 0.000 1.006 686 Y CA -0.575 57.519 58.100 -0.010 0.000 1.166 686 Y CB 1.216 39.687 38.460 0.019 0.000 1.168 686 Y HN -0.098 nan 8.280 nan 0.000 0.502 687 Q N 1.668 121.559 119.800 0.151 0.000 2.402 687 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 687 Q C -0.394 175.656 176.000 0.083 0.000 0.919 687 Q CA 0.555 56.411 55.803 0.088 0.000 0.923 687 Q CB 0.112 28.880 28.738 0.050 0.000 1.048 687 Q HN 0.872 nan 8.270 nan 0.000 0.515 688 D N -2.799 117.659 120.400 0.097 0.000 2.643 688 D HA 0.193 4.833 4.640 0.000 0.000 0.283 688 D C 0.624 176.945 176.300 0.034 0.000 1.242 688 D CA -0.735 53.299 54.000 0.058 0.000 0.863 688 D CB 0.177 41.002 40.800 0.040 0.000 1.382 688 D HN -0.296 nan 8.370 nan 0.000 0.444 689 I N 0.312 120.886 120.570 0.008 0.000 2.315 689 I HA -0.124 4.046 4.170 0.000 0.000 0.248 689 I C 1.016 177.111 176.117 -0.036 0.000 1.117 689 I CA 1.094 62.379 61.300 -0.024 0.000 1.404 689 I CB -0.948 37.042 38.000 -0.017 0.000 1.071 689 I HN 0.454 nan 8.210 nan 0.000 0.419 690 D N 0.815 121.210 120.400 -0.009 0.000 2.178 690 D HA -0.109 4.531 4.640 0.000 0.000 0.201 690 D C 2.361 178.662 176.300 0.002 0.000 0.980 690 D CA 1.054 55.053 54.000 -0.001 0.000 0.842 690 D CB 0.045 40.852 40.800 0.011 0.000 0.948 690 D HN 0.179 nan 8.370 nan 0.000 0.472 691 S N 0.213 115.921 115.700 0.013 0.000 2.368 691 S HA -0.123 4.347 4.470 0.000 0.000 0.224 691 S C 1.880 176.442 174.600 -0.063 0.000 1.029 691 S CA 0.733 58.971 58.200 0.063 0.000 0.988 691 S CB -0.108 63.214 63.200 0.204 0.000 0.838 691 S HN 0.324 nan 8.310 nan 0.000 0.462 692 M N 1.362 120.730 119.600 -0.387 0.000 2.132 692 M HA -0.078 4.402 4.480 0.000 0.000 0.263 692 M C 1.845 178.092 176.300 -0.087 0.000 1.065 692 M CA 1.434 56.322 55.300 -0.687 0.000 1.122 692 M CB -0.274 31.935 32.600 -0.651 0.000 1.365 692 M HN 0.129 nan 8.290 nan 0.000 0.411 693 V N 1.045 120.958 119.914 -0.001 0.000 2.407 693 V HA -0.287 3.833 4.120 0.000 0.000 0.248 693 V C 2.294 178.454 176.094 0.110 0.000 1.055 693 V CA 2.371 64.727 62.300 0.093 0.000 1.049 693 V CB -1.037 30.802 31.823 0.027 0.000 0.662 693 V HN 0.645 nan 8.190 nan 0.000 0.455 694 E N 0.114 120.349 120.200 0.059 0.000 2.085 694 E HA -0.294 4.056 4.350 0.000 0.000 0.194 694 E C 1.779 178.409 176.600 0.051 0.000 0.994 694 E CA 1.822 58.258 56.400 0.060 0.000 0.801 694 E CB -0.106 29.625 29.700 0.051 0.000 0.743 694 E HN 0.594 nan 8.360 nan 0.000 0.453 695 D N -0.477 119.943 120.400 0.034 0.000 2.149 695 D HA -0.107 4.533 4.640 0.000 0.000 0.201 695 D C 1.629 177.842 176.300 -0.144 0.000 0.972 695 D CA 0.722 54.709 54.000 -0.022 0.000 0.835 695 D CB -0.325 40.496 40.800 0.035 0.000 0.966 695 D HN 0.214 nan 8.370 nan 0.000 0.476 696 F N 0.710 120.567 119.950 -0.156 0.000 2.134 696 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 696 F C 2.495 178.044 175.800 -0.418 0.000 1.097 696 F CA 0.641 58.409 58.000 -0.386 0.000 1.264 696 F CB -0.649 38.187 39.000 -0.272 0.000 1.001 696 F HN -0.166 nan 8.300 nan 0.000 0.479 697 V N -0.301 119.681 119.914 0.115 0.000 2.332 697 V HA -0.365 3.755 4.120 0.000 0.000 0.248 697 V C 2.355 178.480 176.094 0.051 0.000 1.055 697 V CA 2.018 64.417 62.300 0.165 0.000 1.038 697 V CB -0.636 31.288 31.823 0.169 0.000 0.651 697 V HN 0.339 nan 8.190 nan 0.000 0.450 698 M N -0.353 119.248 119.600 0.001 0.000 2.080 698 M HA -0.227 4.253 4.480 0.000 0.000 0.260 698 M C 2.112 178.392 176.300 -0.033 0.000 1.068 698 M CA 2.112 57.406 55.300 -0.009 0.000 1.109 698 M CB -0.671 31.924 32.600 -0.008 0.000 1.342 698 M HN 0.337 nan 8.290 nan 0.000 0.405 699 M N -0.968 118.551 119.600 -0.135 0.000 2.080 699 M HA -0.231 4.249 4.480 0.000 0.000 0.260 699 M C 1.610 177.889 176.300 -0.035 0.000 1.068 699 M CA 1.931 57.141 55.300 -0.149 0.000 1.109 699 M CB -0.249 32.133 32.600 -0.363 0.000 1.342 699 M HN 0.291 nan 8.290 nan 0.000 0.405 700 F N 0.294 120.255 119.950 0.019 0.000 2.186 700 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 700 F C 2.445 178.218 175.800 -0.045 0.000 1.090 700 F CA 1.251 59.226 58.000 -0.042 0.000 1.307 700 F CB -1.552 37.388 39.000 -0.100 0.000 1.019 700 F HN 0.402 nan 8.300 nan 0.000 0.489 701 N N 0.497 119.266 118.700 0.116 0.000 2.244 701 N HA -0.178 4.562 4.740 0.000 0.000 0.183 701 N C 1.485 177.029 175.510 0.056 0.000 1.016 701 N CA 1.016 54.087 53.050 0.035 0.000 0.866 701 N CB -0.135 38.358 38.487 0.011 0.000 0.980 701 N HN 0.199 nan 8.380 nan 0.000 0.430 702 N N 1.235 119.983 118.700 0.081 0.000 2.120 702 N HA -0.094 4.646 4.740 0.000 0.000 0.188 702 N C 1.689 177.309 175.510 0.183 0.000 1.024 702 N CA 1.189 54.294 53.050 0.090 0.000 0.852 702 N CB -0.603 37.938 38.487 0.090 0.000 1.003 702 N HN 0.299 nan 8.380 nan 0.000 0.424 703 A N 0.296 123.266 122.820 0.250 0.000 1.933 703 A HA -0.115 4.205 4.320 0.000 0.000 0.218 703 A C 2.419 180.154 177.584 0.251 0.000 1.175 703 A CA 1.157 53.391 52.037 0.327 0.000 0.628 703 A CB -0.824 18.460 19.000 0.473 0.000 0.814 703 A HN 0.445 nan 8.150 nan 0.000 0.444 704 C N -1.038 118.316 119.300 0.091 0.000 2.500 704 C HA 0.063 4.523 4.460 0.000 0.000 0.273 704 C C 2.707 177.803 174.990 0.177 0.000 1.428 704 C CA 1.171 60.164 59.018 -0.042 0.000 1.766 704 C CB -1.337 26.102 27.740 -0.502 0.000 1.817 704 C HN 0.641 nan 8.230 nan 0.000 0.543 705 T N -0.901 113.741 114.554 0.147 0.000 2.939 705 T HA -0.058 4.292 4.350 0.000 0.000 0.254 705 T C 1.582 176.372 174.700 0.150 0.000 1.041 705 T CA 0.820 62.996 62.100 0.126 0.000 1.142 705 T CB -0.310 68.600 68.868 0.069 0.000 0.874 705 T HN 0.530 nan 8.240 nan 0.000 0.452 706 Y N 2.284 122.615 120.300 0.053 0.000 2.337 706 Y HA 0.178 4.728 4.550 -0.000 0.000 0.293 706 Y C 0.761 176.726 175.900 0.109 0.000 1.123 706 Y CA 0.324 58.455 58.100 0.051 0.000 1.201 706 Y CB 0.054 38.560 38.460 0.077 0.000 1.011 706 Y HN 0.078 nan 8.280 nan 0.000 0.545 707 N N 0.956 119.775 118.700 0.199 0.000 2.472 707 N HA 0.108 4.848 4.740 0.000 0.000 0.289 707 N C -0.876 174.716 175.510 0.136 0.000 1.156 707 N CA -0.459 52.674 53.050 0.139 0.000 0.940 707 N CB 1.377 40.019 38.487 0.258 0.000 1.200 707 N HN 0.043 nan 8.380 nan 0.000 0.511 708 E N 0.861 121.064 120.200 0.005 0.000 2.349 708 E HA 0.214 4.564 4.350 0.000 0.000 0.265 708 E C -1.596 174.794 176.600 -0.351 0.000 1.064 708 E CA -1.836 54.495 56.400 -0.115 0.000 0.886 708 E CB 0.757 30.390 29.700 -0.113 0.000 1.036 708 E HN 0.279 nan 8.360 nan 0.000 0.413 709 P HA -0.174 nan 4.420 nan 0.000 0.221 709 P C 0.541 177.455 177.300 -0.643 0.000 1.145 709 P CA 1.260 63.518 63.100 -1.403 0.000 0.795 709 P CB 0.260 31.452 31.700 -0.847 0.000 0.775 710 E N 0.389 120.398 120.200 -0.318 0.000 2.274 710 E HA -0.069 4.281 4.350 0.000 0.000 0.194 710 E C 0.570 177.128 176.600 -0.070 0.000 0.996 710 E CA 0.257 56.570 56.400 -0.146 0.000 0.840 710 E CB -0.949 28.693 29.700 -0.097 0.000 0.772 710 E HN 0.188 nan 8.360 nan 0.000 0.491 711 S N -0.218 115.450 115.700 -0.053 0.000 2.593 711 S HA 0.096 4.566 4.470 0.000 0.000 0.269 711 S C 1.081 175.742 174.600 0.101 0.000 1.334 711 S CA -0.464 57.758 58.200 0.037 0.000 1.015 711 S CB 1.135 64.375 63.200 0.067 0.000 0.912 711 S HN 0.252 nan 8.310 nan 0.000 0.541 712 L N 2.048 123.324 121.223 0.088 0.000 2.046 712 L HA 0.041 4.381 4.340 0.000 0.000 0.208 712 L C 2.039 179.001 176.870 0.153 0.000 1.077 712 L CA 1.543 56.445 54.840 0.104 0.000 0.747 712 L CB -0.936 41.164 42.059 0.069 0.000 0.896 712 L HN 0.890 nan 8.230 nan 0.000 0.432 713 I N -1.875 118.784 120.570 0.149 0.000 2.226 713 I HA -0.337 3.834 4.170 0.000 0.000 0.245 713 I C 2.369 178.677 176.117 0.319 0.000 1.100 713 I CA 1.652 63.056 61.300 0.174 0.000 1.374 713 I CB -0.584 37.470 38.000 0.090 0.000 1.057 713 I HN 0.298 nan 8.210 nan 0.000 0.413 714 Y N 2.019 122.410 120.300 0.152 0.000 2.145 714 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 714 Y C 2.543 178.506 175.900 0.106 0.000 1.145 714 Y CA 1.743 59.925 58.100 0.137 0.000 1.148 714 Y CB -0.029 38.481 38.460 0.084 0.000 0.981 714 Y HN -0.029 nan 8.280 nan 0.000 0.507 715 K N -0.223 120.400 120.400 0.372 0.000 2.057 715 K HA -0.170 4.150 4.320 0.000 0.000 0.206 715 K C 1.590 178.266 176.600 0.127 0.000 1.050 715 K CA 1.590 58.018 56.287 0.236 0.000 0.935 715 K CB -0.179 32.426 32.500 0.174 0.000 0.715 715 K HN 0.321 nan 8.250 nan 0.000 0.439 716 D N 0.665 121.170 120.400 0.176 0.000 2.178 716 D HA -0.104 4.536 4.640 0.000 0.000 0.202 716 D C 1.784 178.114 176.300 0.051 0.000 0.974 716 D CA 1.097 55.204 54.000 0.179 0.000 0.841 716 D CB -0.163 40.839 40.800 0.336 0.000 0.953 716 D HN 0.196 nan 8.370 nan 0.000 0.478 717 A N 0.647 123.525 122.820 0.096 0.000 1.933 717 A HA -0.128 4.192 4.320 0.000 0.000 0.218 717 A C 2.338 179.591 177.584 -0.552 0.000 1.175 717 A CA 0.893 52.779 52.037 -0.251 0.000 0.628 717 A CB -0.706 18.346 19.000 0.086 0.000 0.814 717 A HN 0.217 nan 8.150 nan 0.000 0.444 718 L N -0.652 120.394 121.223 -0.295 0.000 2.056 718 L HA -0.149 4.191 4.340 0.000 0.000 0.207 718 L C 2.521 179.238 176.870 -0.255 0.000 1.078 718 L CA 1.051 55.738 54.840 -0.255 0.000 0.749 718 L CB -0.687 41.300 42.059 -0.120 0.000 0.901 718 L HN 0.245 nan 8.230 nan 0.000 0.433 719 V N 0.215 119.989 119.914 -0.233 0.000 2.270 719 V HA -0.275 3.845 4.120 0.000 0.000 0.245 719 V C 2.412 178.243 176.094 -0.438 0.000 1.043 719 V CA 1.607 63.756 62.300 -0.253 0.000 1.014 719 V CB -0.378 31.363 31.823 -0.137 0.000 0.645 719 V HN 0.341 nan 8.190 nan 0.000 0.447 720 L N -0.399 120.493 121.223 -0.551 0.000 2.131 720 L HA -0.207 4.133 4.340 0.000 0.000 0.210 720 L C 2.607 178.994 176.870 -0.806 0.000 1.092 720 L CA 1.777 56.206 54.840 -0.685 0.000 0.759 720 L CB -0.882 40.803 42.059 -0.622 0.000 0.903 720 L HN 0.530 nan 8.230 nan 0.000 0.435 721 H N 0.990 119.405 119.070 -1.093 0.000 2.353 721 H HA -0.220 4.336 4.556 0.000 0.000 0.300 721 H C 2.250 177.369 175.328 -0.347 0.000 1.090 721 H CA 1.916 57.583 56.048 -0.636 0.000 1.327 721 H CB 0.287 29.758 29.762 -0.484 0.000 1.383 721 H HN 0.251 nan 8.280 nan 0.000 0.508 722 K N 0.266 120.433 120.400 -0.388 0.000 2.057 722 K HA -0.079 4.241 4.320 0.000 0.000 0.207 722 K C 2.313 178.693 176.600 -0.367 0.000 1.049 722 K CA 1.226 57.309 56.287 -0.341 0.000 0.931 722 K CB 0.086 32.451 32.500 -0.224 0.000 0.714 722 K HN 0.085 nan 8.250 nan 0.000 0.440 723 V N 1.675 121.327 119.914 -0.437 0.000 2.332 723 V HA -0.268 3.852 4.120 0.000 0.000 0.248 723 V C 2.261 178.152 176.094 -0.340 0.000 1.055 723 V CA 1.725 63.769 62.300 -0.426 0.000 1.038 723 V CB -0.478 30.989 31.823 -0.594 0.000 0.651 723 V HN 0.377 nan 8.190 nan 0.000 0.450 724 L N -0.389 120.613 121.223 -0.368 0.000 2.012 724 L HA -0.160 4.180 4.340 0.000 0.000 0.210 724 L C 2.198 178.895 176.870 -0.288 0.000 1.073 724 L CA 2.000 56.635 54.840 -0.342 0.000 0.748 724 L CB -0.449 41.430 42.059 -0.301 0.000 0.891 724 L HN 0.197 nan 8.230 nan 0.000 0.431 725 L N -0.946 120.075 121.223 -0.337 0.000 2.109 725 L HA -0.144 4.196 4.340 0.000 0.000 0.207 725 L C 2.514 179.268 176.870 -0.194 0.000 1.086 725 L CA 1.238 55.916 54.840 -0.270 0.000 0.760 725 L CB -0.623 41.233 42.059 -0.339 0.000 0.910 725 L HN 0.366 nan 8.230 nan 0.000 0.437 726 E N -0.291 119.790 120.200 -0.198 0.000 2.077 726 E HA -0.172 4.178 4.350 0.000 0.000 0.193 726 E C 2.088 178.617 176.600 -0.117 0.000 0.989 726 E CA 1.746 58.061 56.400 -0.141 0.000 0.800 726 E CB -0.081 29.536 29.700 -0.137 0.000 0.746 726 E HN 0.422 nan 8.360 nan 0.000 0.452 727 T N 0.860 115.332 114.554 -0.137 0.000 2.708 727 T HA -0.207 4.143 4.350 0.000 0.000 0.266 727 T C 1.845 176.490 174.700 -0.092 0.000 1.037 727 T CA 1.454 63.489 62.100 -0.110 0.000 1.146 727 T CB -0.214 68.575 68.868 -0.133 0.000 0.865 727 T HN 0.150 nan 8.240 nan 0.000 0.435 728 R N 0.800 121.235 120.500 -0.108 0.000 2.091 728 R HA -0.144 4.196 4.340 0.000 0.000 0.238 728 R C 2.749 179.011 176.300 -0.063 0.000 1.136 728 R CA 1.661 57.712 56.100 -0.081 0.000 0.959 728 R CB -0.228 30.021 30.300 -0.086 0.000 0.856 728 R HN 0.169 nan 8.270 nan 0.000 0.437 729 R N 0.594 121.052 120.500 -0.070 0.000 2.081 729 R HA -0.109 4.231 4.340 0.000 0.000 0.235 729 R C 1.516 177.790 176.300 -0.042 0.000 1.131 729 R CA 2.116 58.184 56.100 -0.054 0.000 0.960 729 R CB -1.056 29.209 30.300 -0.059 0.000 0.856 729 R HN 0.505 nan 8.270 nan 0.000 0.436 730 D N 0.425 120.797 120.400 -0.046 0.000 2.178 730 D HA -0.033 4.607 4.640 0.000 0.000 0.201 730 D C 1.633 177.917 176.300 -0.026 0.000 0.980 730 D CA 1.375 55.355 54.000 -0.034 0.000 0.842 730 D CB -0.105 40.674 40.800 -0.036 0.000 0.948 730 D HN 0.375 nan 8.370 nan 0.000 0.472 731 L N 0.189 121.395 121.223 -0.029 0.000 2.611 731 L HA 0.105 4.445 4.340 0.000 0.000 0.229 731 L C 2.439 179.299 176.870 -0.016 0.000 1.137 731 L CA 0.209 55.037 54.840 -0.019 0.000 0.901 731 L CB -0.494 41.553 42.059 -0.019 0.000 1.098 731 L HN -0.022 nan 8.230 nan 0.000 0.456 732 E N 1.150 121.338 120.200 -0.020 0.000 2.086 732 E HA -0.219 4.131 4.350 0.000 0.000 0.200 732 E C 2.090 178.684 176.600 -0.010 0.000 1.012 732 E CA 1.627 58.018 56.400 -0.016 0.000 0.812 732 E CB -0.991 28.698 29.700 -0.018 0.000 0.743 732 E HN 0.552 nan 8.360 nan 0.000 0.453 733 G N -0.436 108.359 108.800 -0.009 0.000 3.088 733 G HA2 0.336 4.296 3.960 0.000 0.000 0.212 733 G HA3 0.336 4.296 3.960 0.000 0.000 0.212 733 G C -0.220 174.678 174.900 -0.003 0.000 1.173 733 G CA 0.576 45.673 45.100 -0.005 0.000 0.779 733 G HN 0.430 nan 8.290 nan 0.000 0.540 734 D N 0.000 120.398 120.400 -0.003 0.000 6.856 734 D HA 0.000 4.640 4.640 0.000 0.000 0.175 734 D CA 0.000 54.000 54.000 0.000 0.000 0.868 734 D CB 0.000 40.803 40.800 0.004 0.000 0.688 734 D HN 0.000 nan 8.370 nan 0.000 0.683