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 1nqm_1_D DATA FIRST_RESID 616 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAKKSTLV GHDTFTKVKP 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 616 G HA2 0.000 nan 3.960 nan 0.000 0.244 616 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 616 G C 0.000 174.758 174.900 -0.236 0.000 0.946 616 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 617 I N 2.120 122.354 120.570 -0.559 0.000 2.333 617 I HA 0.062 4.232 4.170 0.000 0.000 0.246 617 I C 1.194 177.214 176.117 -0.162 0.000 1.106 617 I CA 0.902 61.909 61.300 -0.489 0.000 1.411 617 I CB -0.280 37.245 38.000 -0.792 0.000 1.082 617 I HN -0.001 nan 8.210 nan 0.000 0.420 618 T N 1.875 116.280 114.554 -0.248 0.000 2.905 618 T HA 0.374 4.724 4.350 0.000 0.000 0.299 618 T C 0.279 174.872 174.700 -0.178 0.000 1.024 618 T CA 0.908 62.876 62.100 -0.220 0.000 1.151 618 T CB 0.440 69.192 68.868 -0.194 0.000 0.987 618 T HN 0.690 nan 8.240 nan 0.000 0.535 619 G N 2.375 111.037 108.800 -0.230 0.000 2.346 619 G HA2 0.180 4.140 3.960 0.000 0.000 0.294 619 G HA3 0.180 4.140 3.960 0.000 0.000 0.294 619 G C -0.786 173.882 174.900 -0.388 0.000 1.294 619 G CA -1.002 43.919 45.100 -0.299 0.000 0.962 619 G HN 0.690 nan 8.290 nan 0.000 0.508 620 T N 0.824 115.085 114.554 -0.489 0.000 2.767 620 T HA 0.582 4.932 4.350 0.000 0.000 0.288 620 T C -0.926 173.314 174.700 -0.767 0.000 0.963 620 T CA 0.372 62.151 62.100 -0.535 0.000 1.019 620 T CB 0.568 69.173 68.868 -0.438 0.000 0.923 620 T HN 0.454 nan 8.240 nan 0.000 0.468 621 W N 2.078 123.046 121.300 -0.553 0.000 2.781 621 W HA 0.627 5.287 4.660 0.000 0.000 0.345 621 W C -1.151 175.171 176.519 -0.328 0.000 1.085 621 W CA -0.934 56.233 57.345 -0.297 0.000 1.198 621 W CB 1.187 30.642 29.460 -0.008 0.000 1.423 621 W HN 0.537 nan 8.180 nan 0.000 0.532 622 Y N 2.269 122.887 120.300 0.529 0.000 2.425 622 Y HA 0.312 4.862 4.550 0.000 0.000 0.344 622 Y C 0.441 176.531 175.900 0.318 0.000 0.969 622 Y CA -1.354 56.963 58.100 0.362 0.000 1.052 622 Y CB 1.182 39.749 38.460 0.178 0.000 1.215 622 Y HN 0.421 nan 8.280 nan 0.000 0.451 623 N N 0.772 119.610 118.700 0.231 0.000 2.538 623 N HA 0.083 4.823 4.740 0.000 0.000 0.292 623 N C 0.824 176.356 175.510 0.036 0.000 1.262 623 N CA -0.697 52.265 53.050 -0.146 0.000 0.976 623 N CB 0.385 38.497 38.487 -0.626 0.000 1.161 623 N HN 0.612 nan 8.380 nan 0.000 0.598 624 Q N -0.367 119.438 119.800 0.008 0.000 2.437 624 Q HA -0.019 4.321 4.340 0.000 0.000 0.210 624 Q C 1.005 177.041 176.000 0.060 0.000 0.972 624 Q CA 1.297 57.134 55.803 0.056 0.000 0.903 624 Q CB -0.580 28.198 28.738 0.066 0.000 0.967 624 Q HN 0.752 nan 8.270 nan 0.000 0.486 625 L N -0.470 120.792 121.223 0.065 0.000 2.529 625 L HA 0.263 4.603 4.340 0.000 0.000 0.223 625 L C 1.215 178.136 176.870 0.085 0.000 1.113 625 L CA 0.465 55.349 54.840 0.074 0.000 0.861 625 L CB -0.106 42.006 42.059 0.088 0.000 1.012 625 L HN 0.441 nan 8.230 nan 0.000 0.461 626 G N -0.388 108.477 108.800 0.107 0.000 2.157 626 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 626 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 626 G C 0.290 175.297 174.900 0.179 0.000 0.982 626 G CA 0.178 45.352 45.100 0.124 0.000 0.650 626 G HN 0.277 nan 8.290 nan 0.000 0.527 627 S N 0.373 116.185 115.700 0.187 0.000 2.593 627 S HA 0.578 5.048 4.470 0.000 0.000 0.269 627 S C 0.468 175.159 174.600 0.152 0.000 1.334 627 S CA 0.633 58.932 58.200 0.165 0.000 1.015 627 S CB 1.219 64.560 63.200 0.234 0.000 0.912 627 S HN 0.455 nan 8.310 nan 0.000 0.541 628 T N 2.741 117.290 114.554 -0.008 0.000 2.786 628 T HA 0.420 4.770 4.350 0.000 0.000 0.283 628 T C -0.958 173.591 174.700 -0.251 0.000 0.992 628 T CA -0.321 61.751 62.100 -0.047 0.000 0.954 628 T CB 0.278 69.171 68.868 0.043 0.000 0.934 628 T HN 0.511 nan 8.240 nan 0.000 0.440 629 F N 4.887 124.602 119.950 -0.391 0.000 2.403 629 F HA 0.641 5.168 4.527 0.000 0.000 0.355 629 F C -0.998 174.612 175.800 -0.316 0.000 1.119 629 F CA -1.218 56.504 58.000 -0.463 0.000 1.007 629 F CB 0.472 39.148 39.000 -0.540 0.000 1.194 629 F HN 0.435 nan 8.300 nan 0.000 0.443 630 I N 8.151 128.485 120.570 -0.393 0.000 2.382 630 I HA 0.431 4.601 4.170 0.000 0.000 0.285 630 I C -1.008 174.778 176.117 -0.552 0.000 1.007 630 I CA -0.908 60.133 61.300 -0.432 0.000 1.142 630 I CB 1.644 39.498 38.000 -0.244 0.000 1.289 630 I HN 0.375 nan 8.210 nan 0.000 0.453 631 V N 5.284 124.785 119.914 -0.690 0.000 3.040 631 V HA 0.609 4.729 4.120 0.000 0.000 0.312 631 V C -0.558 175.288 176.094 -0.412 0.000 1.115 631 V CA -0.051 61.859 62.300 -0.650 0.000 0.998 631 V CB 2.822 33.961 31.823 -1.141 0.000 1.042 631 V HN 0.729 nan 8.190 nan 0.000 0.433 632 T N 4.579 118.948 114.554 -0.308 0.000 2.809 632 T HA 0.710 5.060 4.350 0.000 0.000 0.284 632 T C -0.421 174.153 174.700 -0.210 0.000 0.992 632 T CA 0.058 62.023 62.100 -0.224 0.000 0.957 632 T CB 1.297 70.077 68.868 -0.147 0.000 0.942 632 T HN 1.100 nan 8.240 nan 0.000 0.439 633 A N 2.882 125.550 122.820 -0.252 0.000 2.252 633 A HA 0.741 5.061 4.320 0.000 0.000 0.309 633 A C 0.779 178.347 177.584 -0.027 0.000 1.285 633 A CA -0.625 51.249 52.037 -0.272 0.000 0.900 633 A CB 0.223 18.779 19.000 -0.740 0.000 1.157 633 A HN 0.921 nan 8.150 nan 0.000 0.536 634 G N 0.608 109.495 108.800 0.145 0.000 2.503 634 G HA2 0.470 4.430 3.960 0.000 0.000 0.257 634 G HA3 0.470 4.430 3.960 0.000 0.000 0.257 634 G C 1.059 176.069 174.900 0.182 0.000 1.214 634 G CA 0.104 45.277 45.100 0.121 0.000 0.839 634 G HN 1.322 nan 8.290 nan 0.000 0.559 635 A N 0.871 123.746 122.820 0.092 0.000 2.076 635 A HA -0.083 4.237 4.320 0.000 0.000 0.220 635 A C 1.824 179.423 177.584 0.026 0.000 1.160 635 A CA 2.002 54.083 52.037 0.074 0.000 0.653 635 A CB -0.179 18.842 19.000 0.035 0.000 0.801 635 A HN 0.663 nan 8.150 nan 0.000 0.455 636 D N -2.442 117.963 120.400 0.009 0.000 2.328 636 D HA 0.279 4.919 4.640 0.000 0.000 0.221 636 D C 1.110 177.338 176.300 -0.120 0.000 1.072 636 D CA 0.852 54.826 54.000 -0.043 0.000 0.850 636 D CB -0.480 40.309 40.800 -0.018 0.000 0.922 636 D HN 0.746 nan 8.370 nan 0.000 0.516 637 G N -0.470 108.196 108.800 -0.223 0.000 2.176 637 G HA2 -0.117 3.843 3.960 0.000 0.000 0.232 637 G HA3 -0.117 3.843 3.960 0.000 0.000 0.232 637 G C 0.438 175.282 174.900 -0.094 0.000 0.986 637 G CA 0.030 44.824 45.100 -0.511 0.000 0.643 637 G HN 0.791 nan 8.290 nan 0.000 0.522 638 A N 0.058 122.942 122.820 0.106 0.000 2.354 638 A HA 0.766 5.086 4.320 0.000 0.000 0.269 638 A C -0.308 177.406 177.584 0.217 0.000 1.109 638 A CA 0.059 52.182 52.037 0.144 0.000 0.800 638 A CB 0.877 19.922 19.000 0.075 0.000 1.045 638 A HN 0.885 nan 8.150 nan 0.000 0.489 639 L N 2.018 123.331 121.223 0.150 0.000 2.356 639 L HA 0.659 4.999 4.340 0.000 0.000 0.277 639 L C 0.013 176.894 176.870 0.018 0.000 0.996 639 L CA 0.478 55.352 54.840 0.057 0.000 0.822 639 L CB 1.852 43.970 42.059 0.098 0.000 1.256 639 L HN 0.804 nan 8.230 nan 0.000 0.413 640 T N 1.746 116.268 114.554 -0.054 0.000 2.909 640 T HA 0.942 5.292 4.350 0.000 0.000 0.299 640 T C -0.190 174.446 174.700 -0.107 0.000 1.073 640 T CA -0.320 61.752 62.100 -0.046 0.000 0.999 640 T CB 2.204 71.053 68.868 -0.032 0.000 1.098 640 T HN 0.888 nan 8.240 nan 0.000 0.477 641 G N 1.036 109.791 108.800 -0.074 0.000 2.360 641 G HA2 0.529 4.489 3.960 0.000 0.000 0.276 641 G HA3 0.529 4.489 3.960 0.000 0.000 0.276 641 G C -1.137 173.745 174.900 -0.031 0.000 1.256 641 G CA -0.059 44.977 45.100 -0.106 0.000 0.890 641 G HN 1.060 nan 8.290 nan 0.000 0.486 642 T N -2.664 111.876 114.554 -0.023 0.000 2.906 642 T HA 0.706 5.056 4.350 0.000 0.000 0.295 642 T C -1.636 173.160 174.700 0.159 0.000 1.061 642 T CA -0.636 61.506 62.100 0.070 0.000 1.000 642 T CB 2.504 71.395 68.868 0.039 0.000 1.103 642 T HN 1.155 nan 8.240 nan 0.000 0.486 643 Y N 0.526 120.908 120.300 0.136 0.000 2.406 643 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 643 Y C -0.571 175.533 175.900 0.339 0.000 0.975 643 Y CA -0.840 57.381 58.100 0.202 0.000 1.056 643 Y CB 2.014 40.543 38.460 0.116 0.000 1.210 643 Y HN 0.970 nan 8.280 nan 0.000 0.448 644 E N 4.017 124.309 120.200 0.153 0.000 2.220 644 E HA 0.361 4.711 4.350 0.000 0.000 0.256 644 E C -1.421 175.366 176.600 0.311 0.000 0.881 644 E CA -0.519 56.082 56.400 0.334 0.000 0.766 644 E CB 1.246 31.058 29.700 0.187 0.000 1.187 644 E HN 0.524 nan 8.360 nan 0.000 0.419 645 S N 2.963 118.995 115.700 0.553 0.000 2.537 645 S HA 0.419 4.889 4.470 0.000 0.000 0.275 645 S C 0.837 175.570 174.600 0.221 0.000 1.272 645 S CA 0.158 58.618 58.200 0.433 0.000 1.050 645 S CB 1.242 64.630 63.200 0.313 0.000 0.961 645 S HN 0.652 nan 8.310 nan 0.000 0.496 646 A N 4.154 127.076 122.820 0.170 0.000 2.167 646 A HA 0.350 4.670 4.320 0.000 0.000 0.214 646 A C 0.807 178.425 177.584 0.056 0.000 1.151 646 A CA 0.911 53.012 52.037 0.106 0.000 0.735 646 A CB -0.472 18.588 19.000 0.099 0.000 0.802 646 A HN 1.250 nan 8.150 nan 0.000 0.467 647 V N -5.981 113.948 119.914 0.025 0.000 3.167 647 V HA 0.891 5.011 4.120 0.000 0.000 0.310 647 V C 0.309 176.322 176.094 -0.134 0.000 1.207 647 V CA -0.421 61.856 62.300 -0.038 0.000 1.059 647 V CB 0.775 32.577 31.823 -0.036 0.000 1.079 647 V HN 1.904 nan 8.190 nan 0.000 0.446 648 G N 1.066 109.779 108.800 -0.145 0.000 2.725 648 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 648 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 648 G C -0.134 174.645 174.900 -0.202 0.000 1.357 648 G CA 0.219 45.184 45.100 -0.225 0.000 0.866 648 G HN 1.711 nan 8.290 nan 0.000 0.548 649 N N 1.009 119.560 118.700 -0.248 0.000 3.103 649 N HA 0.473 5.213 4.740 0.000 0.000 0.305 649 N C 0.160 175.578 175.510 -0.152 0.000 1.232 649 N CA 0.480 53.433 53.050 -0.162 0.000 1.190 649 N CB -0.512 37.886 38.487 -0.147 0.000 1.461 649 N HN 1.180 nan 8.380 nan 0.000 0.538 650 A N 2.166 124.949 122.820 -0.063 0.000 2.589 650 A HA 0.480 4.800 4.320 0.000 0.000 0.296 650 A C -1.401 176.339 177.584 0.259 0.000 1.062 650 A CA -0.843 51.275 52.037 0.135 0.000 0.686 650 A CB 1.398 20.351 19.000 -0.079 0.000 1.282 650 A HN 0.596 nan 8.150 nan 0.000 0.404 651 E N 0.936 121.404 120.200 0.447 0.000 2.343 651 E HA 0.689 5.039 4.350 0.000 0.000 0.278 651 E C -0.111 176.673 176.600 0.306 0.000 0.910 651 E CA -0.177 56.390 56.400 0.279 0.000 0.757 651 E CB 1.658 31.438 29.700 0.134 0.000 1.218 651 E HN 1.821 nan 8.360 nan 0.000 0.435 652 S N 0.786 116.615 115.700 0.216 0.000 3.514 652 S HA -0.209 4.261 4.470 0.000 0.000 0.634 652 S C -0.533 174.199 174.600 0.221 0.000 2.489 652 S CA 0.627 58.941 58.200 0.190 0.000 2.771 652 S CB -0.354 63.007 63.200 0.269 0.000 0.328 652 S HN 0.722 nan 8.310 nan 0.000 1.714 653 R N 0.006 120.575 120.500 0.114 0.000 2.486 653 R HA 0.632 4.972 4.340 0.000 0.000 0.286 653 R C -1.174 175.084 176.300 -0.070 0.000 0.999 653 R CA -0.294 55.882 56.100 0.127 0.000 0.993 653 R CB 0.683 31.036 30.300 0.088 0.000 1.084 653 R HN 0.466 nan 8.270 nan 0.000 0.487 654 Y N -0.239 120.161 120.300 0.166 0.000 2.536 654 Y HA 0.280 4.830 4.550 0.000 0.000 0.347 654 Y C 0.093 176.014 175.900 0.036 0.000 1.000 654 Y CA -1.063 57.087 58.100 0.084 0.000 1.051 654 Y CB 1.484 39.957 38.460 0.021 0.000 1.259 654 Y HN 0.184 nan 8.280 nan 0.000 0.468 655 V N 4.419 124.413 119.914 0.134 0.000 2.655 655 V HA 0.214 4.334 4.120 0.000 0.000 0.300 655 V C -0.279 175.858 176.094 0.070 0.000 1.044 655 V CA -0.084 62.260 62.300 0.073 0.000 1.095 655 V CB 0.333 32.178 31.823 0.037 0.000 0.952 655 V HN 0.572 nan 8.190 nan 0.000 0.485 656 L N 2.988 124.255 121.223 0.073 0.000 2.388 656 L HA 0.991 5.331 4.340 0.000 0.000 0.264 656 L C -0.548 176.377 176.870 0.091 0.000 0.998 656 L CA -0.259 54.643 54.840 0.102 0.000 0.817 656 L CB 2.318 44.468 42.059 0.151 0.000 1.338 656 L HN 0.529 nan 8.230 nan 0.000 0.414 657 T N 0.500 115.133 114.554 0.131 0.000 2.916 657 T HA 0.931 5.281 4.350 0.000 0.000 0.305 657 T C -0.454 174.359 174.700 0.189 0.000 1.119 657 T CA 0.193 62.363 62.100 0.116 0.000 1.008 657 T CB 1.502 70.416 68.868 0.077 0.000 1.129 657 T HN 1.367 nan 8.240 nan 0.000 0.480 658 G N 2.623 111.533 108.800 0.183 0.000 2.634 658 G HA2 0.706 4.666 3.960 0.000 0.000 0.309 658 G HA3 0.706 4.666 3.960 0.000 0.000 0.309 658 G C -1.933 173.082 174.900 0.192 0.000 1.299 658 G CA -0.765 44.476 45.100 0.234 0.000 0.798 658 G HN 0.725 nan 8.290 nan 0.000 0.490 659 R N -1.173 119.455 120.500 0.214 0.000 2.774 659 R HA 0.598 4.938 4.340 0.000 0.000 0.272 659 R C -1.651 174.808 176.300 0.265 0.000 1.000 659 R CA -0.690 55.520 56.100 0.184 0.000 0.906 659 R CB 1.702 32.054 30.300 0.087 0.000 1.227 659 R HN 0.910 nan 8.270 nan 0.000 0.468 660 Y N -2.292 118.040 120.300 0.052 0.000 2.597 660 Y HA 0.409 4.959 4.550 0.000 0.000 0.340 660 Y C -0.808 175.114 175.900 0.038 0.000 1.097 660 Y CA -1.365 56.766 58.100 0.052 0.000 1.037 660 Y CB 1.330 39.807 38.460 0.029 0.000 1.305 660 Y HN 0.406 nan 8.280 nan 0.000 0.463 661 D N 1.747 122.145 120.400 -0.003 0.000 2.346 661 D HA 0.092 4.732 4.640 0.000 0.000 0.260 661 D C 0.630 176.827 176.300 -0.172 0.000 1.252 661 D CA 0.475 54.423 54.000 -0.087 0.000 0.895 661 D CB 0.960 41.788 40.800 0.047 0.000 1.097 661 D HN 0.672 nan 8.370 nan 0.000 0.489 662 S N 2.275 117.748 115.700 -0.379 0.000 2.671 662 S HA 0.315 4.785 4.470 0.000 0.000 0.220 662 S C 0.675 175.252 174.600 -0.038 0.000 0.951 662 S CA -0.208 57.833 58.200 -0.265 0.000 0.932 662 S CB 0.249 63.229 63.200 -0.367 0.000 0.777 662 S HN 0.481 nan 8.310 nan 0.000 0.508 663 A N 2.305 125.118 122.820 -0.012 0.000 3.422 663 A HA 0.533 4.853 4.320 0.000 0.000 0.271 663 A C -2.613 174.995 177.584 0.040 0.000 1.104 663 A CA -1.106 50.944 52.037 0.021 0.000 0.899 663 A CB 0.398 19.398 19.000 -0.000 0.000 1.309 663 A HN 0.377 nan 8.150 nan 0.000 0.580 664 P HA 0.384 nan 4.420 nan 0.000 0.273 664 P C 0.202 177.540 177.300 0.063 0.000 1.250 664 P CA -0.011 63.138 63.100 0.081 0.000 0.793 664 P CB 0.825 32.600 31.700 0.126 0.000 1.011 665 A N 1.150 124.004 122.820 0.057 0.000 2.404 665 A HA 0.353 4.673 4.320 0.000 0.000 0.273 665 A C 0.793 178.406 177.584 0.048 0.000 1.144 665 A CA -0.197 51.867 52.037 0.044 0.000 0.806 665 A CB -0.805 18.217 19.000 0.038 0.000 1.080 665 A HN 0.548 nan 8.150 nan 0.000 0.509 666 T N 0.757 115.337 114.554 0.043 0.000 3.364 666 T HA 0.424 4.774 4.350 0.000 0.000 0.323 666 T C -0.163 174.557 174.700 0.033 0.000 1.323 666 T CA 0.050 62.176 62.100 0.043 0.000 1.073 666 T CB -0.028 68.865 68.868 0.041 0.000 1.150 666 T HN 0.687 nan 8.240 nan 0.000 0.727 667 D N 0.739 121.158 120.400 0.032 0.000 2.530 667 D HA 0.168 4.808 4.640 0.000 0.000 0.290 667 D C 1.254 177.568 176.300 0.024 0.000 1.398 667 D CA 0.161 54.176 54.000 0.026 0.000 0.848 667 D CB -0.356 40.458 40.800 0.024 0.000 1.279 667 D HN 0.780 nan 8.370 nan 0.000 0.483 668 G N 0.180 108.996 108.800 0.026 0.000 2.201 668 G HA2 -0.205 3.755 3.960 0.000 0.000 0.212 668 G HA3 -0.205 3.755 3.960 0.000 0.000 0.212 668 G C 0.221 175.134 174.900 0.021 0.000 0.994 668 G CA 0.085 45.198 45.100 0.020 0.000 0.644 668 G HN 0.363 nan 8.290 nan 0.000 0.508 669 S N 0.829 116.547 115.700 0.029 0.000 2.580 669 S HA 0.589 5.059 4.470 0.000 0.000 0.274 669 S C 1.115 175.741 174.600 0.043 0.000 1.329 669 S CA 0.198 58.419 58.200 0.034 0.000 1.036 669 S CB 1.332 64.555 63.200 0.039 0.000 0.919 669 S HN 1.166 nan 8.310 nan 0.000 0.515 670 G N 1.210 110.036 108.800 0.043 0.000 2.653 670 G HA2 0.357 4.317 3.960 0.000 0.000 0.265 670 G HA3 0.357 4.317 3.960 0.000 0.000 0.265 670 G C -0.579 174.387 174.900 0.109 0.000 1.237 670 G CA -0.408 44.725 45.100 0.056 0.000 0.946 670 G HN 0.583 nan 8.290 nan 0.000 0.522 671 T N 0.882 115.541 114.554 0.175 0.000 2.753 671 T HA 0.546 4.896 4.350 0.000 0.000 0.297 671 T C 0.607 175.433 174.700 0.209 0.000 0.981 671 T CA 0.007 62.242 62.100 0.225 0.000 0.956 671 T CB 1.011 70.090 68.868 0.350 0.000 0.936 671 T HN 0.818 nan 8.240 nan 0.000 0.463 672 A N 4.071 126.989 122.820 0.163 0.000 2.462 672 A HA 0.644 4.964 4.320 0.000 0.000 0.243 672 A C -0.141 177.557 177.584 0.190 0.000 1.076 672 A CA -0.168 51.958 52.037 0.149 0.000 0.773 672 A CB -0.333 18.729 19.000 0.102 0.000 1.010 672 A HN 0.829 nan 8.150 nan 0.000 0.493 673 L N -1.086 120.252 121.223 0.192 0.000 2.892 673 L HA 1.014 5.354 4.340 0.000 0.000 0.269 673 L C -0.179 176.823 176.870 0.220 0.000 1.058 673 L CA 0.020 55.005 54.840 0.241 0.000 0.923 673 L CB 1.030 43.265 42.059 0.293 0.000 1.518 673 L HN 1.366 nan 8.230 nan 0.000 0.402 674 G N -1.503 107.462 108.800 0.274 0.000 2.632 674 G HA2 0.640 4.600 3.960 0.000 0.000 0.292 674 G HA3 0.640 4.600 3.960 0.000 0.000 0.292 674 G C -2.522 172.590 174.900 0.353 0.000 1.465 674 G CA -0.030 45.193 45.100 0.205 0.000 0.824 674 G HN 1.591 nan 8.290 nan 0.000 0.509 675 W N -0.486 120.872 121.300 0.096 0.000 3.074 675 W HA 0.802 5.462 4.660 0.000 0.000 0.332 675 W C -1.074 175.525 176.519 0.134 0.000 1.253 675 W CA -1.237 56.150 57.345 0.070 0.000 1.180 675 W CB 1.048 30.505 29.460 -0.004 0.000 1.445 675 W HN 0.608 nan 8.180 nan 0.000 0.573 676 T N 1.766 116.473 114.554 0.254 0.000 2.876 676 T HA 0.642 4.992 4.350 0.000 0.000 0.289 676 T C -1.452 173.317 174.700 0.115 0.000 1.014 676 T CA -0.663 61.508 62.100 0.119 0.000 0.986 676 T CB 1.908 70.799 68.868 0.038 0.000 1.021 676 T HN 0.446 nan 8.240 nan 0.000 0.458 677 V N 2.046 121.929 119.914 -0.052 0.000 2.531 677 V HA 0.740 4.860 4.120 0.000 0.000 0.301 677 V C -0.149 175.595 176.094 -0.582 0.000 1.034 677 V CA -0.941 61.143 62.300 -0.361 0.000 0.865 677 V CB 1.590 32.950 31.823 -0.771 0.000 0.995 677 V HN 1.111 nan 8.190 nan 0.000 0.424 678 A N 4.011 126.607 122.820 -0.374 0.000 2.274 678 A HA 0.576 4.896 4.320 0.000 0.000 0.309 678 A C -0.552 176.858 177.584 -0.290 0.000 1.226 678 A CA -0.462 51.427 52.037 -0.247 0.000 0.853 678 A CB 0.255 19.222 19.000 -0.055 0.000 1.146 678 A HN 0.937 nan 8.150 nan 0.000 0.518 679 W N 2.547 123.808 121.300 -0.064 0.000 1.435 679 W HA 0.316 4.976 4.660 0.000 0.000 0.471 679 W C 0.795 177.383 176.519 0.114 0.000 0.590 679 W CA 0.090 57.319 57.345 -0.193 0.000 2.419 679 W CB 0.029 29.302 29.460 -0.312 0.000 1.251 679 W HN 0.630 nan 8.180 nan 0.000 0.338 680 K N 2.713 123.363 120.400 0.417 0.000 2.443 680 K HA 0.302 4.622 4.320 0.000 0.000 0.252 680 K C -0.319 176.451 176.600 0.284 0.000 0.933 680 K CA -0.528 55.957 56.287 0.329 0.000 0.792 680 K CB 0.928 33.522 32.500 0.157 0.000 1.185 680 K HN 0.140 nan 8.250 nan 0.000 0.425 681 N N 1.803 120.568 118.700 0.107 0.000 3.574 681 N HA 0.198 4.938 4.740 0.000 0.000 0.340 681 N C -0.198 175.204 175.510 -0.180 0.000 1.650 681 N CA -0.640 52.319 53.050 -0.151 0.000 0.762 681 N CB -0.063 38.106 38.487 -0.530 0.000 2.206 681 N HN 0.422 nan 8.380 nan 0.000 0.621 682 N N -1.129 117.351 118.700 -0.367 0.000 2.396 682 N HA 0.007 4.747 4.740 0.000 0.000 0.180 682 N C 0.550 175.832 175.510 -0.381 0.000 1.028 682 N CA 0.970 53.772 53.050 -0.413 0.000 0.893 682 N CB -0.240 37.899 38.487 -0.581 0.000 0.967 682 N HN 0.447 nan 8.380 nan 0.000 0.440 683 Y N 0.453 120.726 120.300 -0.047 0.000 2.476 683 Y HA 0.194 4.744 4.550 0.000 0.000 0.283 683 Y C 1.067 176.982 175.900 0.025 0.000 1.109 683 Y CA 0.029 58.122 58.100 -0.011 0.000 1.246 683 Y CB 0.300 38.751 38.460 -0.016 0.000 1.068 683 Y HN 0.036 nan 8.280 nan 0.000 0.552 684 R N -1.165 119.435 120.500 0.166 0.000 2.752 684 R HA 0.415 4.755 4.340 0.000 0.000 0.277 684 R C -1.981 174.410 176.300 0.150 0.000 1.024 684 R CA -0.955 55.233 56.100 0.148 0.000 0.866 684 R CB 0.789 31.190 30.300 0.169 0.000 1.278 684 R HN -0.127 nan 8.270 nan 0.000 0.473 685 N N -0.442 118.282 118.700 0.041 0.000 2.519 685 N HA 0.419 5.159 4.740 0.000 0.000 0.286 685 N C -0.787 174.581 175.510 -0.237 0.000 1.079 685 N CA -0.153 52.855 53.050 -0.069 0.000 0.878 685 N CB 2.275 40.641 38.487 -0.201 0.000 1.375 685 N HN 0.742 nan 8.380 nan 0.000 0.514 686 A N 2.201 124.976 122.820 -0.076 0.000 2.251 686 A HA 0.133 4.453 4.320 0.000 0.000 0.209 686 A C 0.021 177.597 177.584 -0.013 0.000 1.187 686 A CA 0.213 52.205 52.037 -0.075 0.000 0.823 686 A CB -0.505 18.463 19.000 -0.053 0.000 0.846 686 A HN 0.811 nan 8.150 nan 0.000 0.486 687 H N 0.274 119.407 119.070 0.105 0.000 2.756 687 H HA -0.145 4.411 4.556 0.000 0.000 0.315 687 H C 0.157 175.532 175.328 0.078 0.000 1.210 687 H CA 0.807 56.903 56.048 0.080 0.000 1.150 687 H CB -2.126 27.666 29.762 0.051 0.000 1.463 687 H HN 0.824 nan 8.280 nan 0.000 0.427 688 S N -1.695 114.131 115.700 0.210 0.000 2.625 688 S HA 0.939 5.409 4.470 0.000 0.000 0.271 688 S C -0.718 174.052 174.600 0.283 0.000 1.161 688 S CA -0.426 57.893 58.200 0.199 0.000 0.820 688 S CB 3.227 66.503 63.200 0.127 0.000 1.137 688 S HN 0.994 nan 8.310 nan 0.000 0.470 689 A N 0.643 123.591 122.820 0.215 0.000 2.517 689 A HA 0.792 5.112 4.320 0.000 0.000 0.297 689 A C -0.655 176.942 177.584 0.020 0.000 1.050 689 A CA -0.671 51.403 52.037 0.062 0.000 0.694 689 A CB 1.547 20.538 19.000 -0.016 0.000 1.277 689 A HN 0.848 nan 8.150 nan 0.000 0.400 690 T N 1.970 116.460 114.554 -0.107 0.000 2.856 690 T HA 0.756 5.106 4.350 0.000 0.000 0.283 690 T C -0.057 174.396 174.700 -0.411 0.000 1.008 690 T CA -0.097 61.802 62.100 -0.334 0.000 0.997 690 T CB 1.521 69.980 68.868 -0.681 0.000 0.992 690 T HN 1.069 nan 8.240 nan 0.000 0.454 691 T N -0.023 114.284 114.554 -0.413 0.000 2.824 691 T HA 0.610 4.960 4.350 0.000 0.000 0.282 691 T C -1.057 173.413 174.700 -0.384 0.000 0.993 691 T CA -0.871 61.067 62.100 -0.271 0.000 0.967 691 T CB 1.135 69.923 68.868 -0.133 0.000 0.960 691 T HN 0.552 nan 8.240 nan 0.000 0.441 692 W N 1.670 122.581 121.300 -0.648 0.000 2.573 692 W HA 0.594 5.254 4.660 0.000 0.000 0.326 692 W C 0.056 176.252 176.519 -0.538 0.000 1.049 692 W CA -0.876 56.055 57.345 -0.690 0.000 1.220 692 W CB 2.296 30.847 29.460 -1.514 0.000 1.373 692 W HN 0.707 nan 8.180 nan 0.000 0.507 693 S N 1.783 117.456 115.700 -0.045 0.000 2.532 693 S HA 0.875 5.345 4.470 0.000 0.000 0.299 693 S C -0.121 174.515 174.600 0.060 0.000 1.105 693 S CA 0.044 58.243 58.200 -0.001 0.000 1.018 693 S CB 1.402 64.601 63.200 -0.001 0.000 1.021 693 S HN 0.779 nan 8.310 nan 0.000 0.483 694 G N 2.758 111.616 108.800 0.098 0.000 2.393 694 G HA2 0.506 4.466 3.960 0.000 0.000 0.264 694 G HA3 0.506 4.466 3.960 0.000 0.000 0.264 694 G C -2.097 172.892 174.900 0.148 0.000 1.221 694 G CA -0.519 44.660 45.100 0.130 0.000 0.912 694 G HN 0.925 nan 8.290 nan 0.000 0.483 695 Q N -1.341 118.553 119.800 0.158 0.000 2.435 695 Q HA 0.598 4.938 4.340 0.000 0.000 0.282 695 Q C -1.985 174.114 176.000 0.166 0.000 1.020 695 Q CA -1.056 54.843 55.803 0.160 0.000 0.820 695 Q CB 2.534 31.344 28.738 0.120 0.000 1.436 695 Q HN 0.832 nan 8.270 nan 0.000 0.395 696 Y N 1.451 121.774 120.300 0.038 0.000 2.308 696 Y HA 0.583 5.133 4.550 0.000 0.000 0.329 696 Y C -1.488 174.444 175.900 0.053 0.000 1.111 696 Y CA -0.521 57.574 58.100 -0.008 0.000 1.179 696 Y CB 1.452 39.882 38.460 -0.050 0.000 1.201 696 Y HN 0.496 nan 8.280 nan 0.000 0.483 697 V N 7.345 126.927 119.914 -0.553 0.000 2.443 697 V HA 0.547 4.667 4.120 0.000 0.000 0.293 697 V C 0.501 176.200 176.094 -0.659 0.000 1.021 697 V CA -0.288 61.739 62.300 -0.456 0.000 0.848 697 V CB 0.980 32.713 31.823 -0.151 0.000 0.998 697 V HN 1.090 nan 8.190 nan 0.000 0.424 698 G N 2.551 110.982 108.800 -0.615 0.000 2.531 698 G HA2 0.766 4.726 3.960 0.000 0.000 0.253 698 G HA3 0.766 4.726 3.960 0.000 0.000 0.253 698 G C 0.388 175.236 174.900 -0.087 0.000 1.439 698 G CA 0.188 45.099 45.100 -0.315 0.000 1.056 698 G HN 1.636 nan 8.290 nan 0.000 0.555 699 G N -2.185 106.614 108.800 -0.001 0.000 2.548 699 G HA2 0.317 4.277 3.960 0.000 0.000 0.208 699 G HA3 0.317 4.277 3.960 0.000 0.000 0.208 699 G C 1.172 176.089 174.900 0.029 0.000 1.308 699 G CA 0.874 45.983 45.100 0.015 0.000 0.924 699 G HN 1.774 nan 8.290 nan 0.000 0.540 700 A N -0.247 122.588 122.820 0.025 0.000 1.863 700 A HA 0.022 4.342 4.320 0.000 0.000 0.218 700 A C 1.457 179.063 177.584 0.037 0.000 1.233 700 A CA 2.903 54.956 52.037 0.027 0.000 0.655 700 A CB -0.497 18.517 19.000 0.024 0.000 0.839 700 A HN 1.264 nan 8.150 nan 0.000 0.454 701 E N -0.352 119.874 120.200 0.044 0.000 2.261 701 E HA 0.574 4.924 4.350 0.000 0.000 0.239 701 E C -0.288 176.369 176.600 0.094 0.000 0.991 701 E CA 0.306 56.746 56.400 0.067 0.000 0.847 701 E CB 0.493 30.232 29.700 0.065 0.000 1.223 701 E HN 0.601 nan 8.360 nan 0.000 0.446 702 A N 3.787 126.681 122.820 0.124 0.000 2.498 702 A HA 0.459 4.779 4.320 0.000 0.000 0.239 702 A C 0.120 177.932 177.584 0.381 0.000 1.068 702 A CA 0.244 52.403 52.037 0.204 0.000 0.766 702 A CB 0.403 19.596 19.000 0.322 0.000 1.003 702 A HN 0.597 nan 8.150 nan 0.000 0.497 703 R N 0.432 121.125 120.500 0.321 0.000 2.710 703 R HA 0.579 4.919 4.340 0.000 0.000 0.270 703 R C -1.579 174.815 176.300 0.157 0.000 1.021 703 R CA -0.692 55.634 56.100 0.376 0.000 0.889 703 R CB 1.943 32.388 30.300 0.241 0.000 1.243 703 R HN 0.671 nan 8.270 nan 0.000 0.464 704 I N 2.395 123.045 120.570 0.133 0.000 2.411 704 I HA 0.291 4.461 4.170 0.000 0.000 0.284 704 I C -0.844 175.458 176.117 0.308 0.000 1.012 704 I CA -0.842 60.506 61.300 0.080 0.000 1.119 704 I CB 1.582 39.474 38.000 -0.179 0.000 1.261 704 I HN 0.331 nan 8.210 nan 0.000 0.448 705 N N 5.141 123.983 118.700 0.237 0.000 2.426 705 N HA 0.448 5.188 4.740 0.000 0.000 0.275 705 N C -0.252 175.414 175.510 0.261 0.000 1.019 705 N CA -0.151 53.045 53.050 0.243 0.000 0.941 705 N CB 2.038 40.615 38.487 0.150 0.000 1.123 705 N HN 0.629 nan 8.380 nan 0.000 0.486 706 T N -1.035 113.716 114.554 0.328 0.000 2.883 706 T HA 0.458 4.808 4.350 0.000 0.000 0.296 706 T C -0.795 174.056 174.700 0.251 0.000 1.117 706 T CA -0.913 61.372 62.100 0.309 0.000 1.006 706 T CB 2.310 71.461 68.868 0.473 0.000 1.191 706 T HN 0.184 nan 8.240 nan 0.000 0.508 707 Q N 0.973 120.858 119.800 0.142 0.000 2.377 707 Q HA 0.456 4.796 4.340 0.000 0.000 0.271 707 Q C -1.102 174.884 176.000 -0.023 0.000 1.077 707 Q CA -0.750 55.046 55.803 -0.012 0.000 0.820 707 Q CB 2.714 31.415 28.738 -0.062 0.000 1.347 707 Q HN 0.892 nan 8.270 nan 0.000 0.444 708 W N 1.891 123.083 121.300 -0.182 0.000 2.962 708 W HA 0.730 5.390 4.660 0.000 0.000 0.341 708 W C -1.776 174.544 176.519 -0.333 0.000 1.155 708 W CA -1.045 56.045 57.345 -0.425 0.000 1.165 708 W CB 0.864 29.776 29.460 -0.914 0.000 1.435 708 W HN 0.387 nan 8.180 nan 0.000 0.546 709 L N 3.490 124.752 121.223 0.065 0.000 2.376 709 L HA 0.377 4.717 4.340 0.000 0.000 0.275 709 L C -0.900 176.002 176.870 0.054 0.000 0.987 709 L CA -0.975 53.903 54.840 0.065 0.000 0.828 709 L CB 1.816 43.854 42.059 -0.035 0.000 1.249 709 L HN 0.277 nan 8.230 nan 0.000 0.409 710 L N 3.295 124.606 121.223 0.148 0.000 2.294 710 L HA 0.553 4.893 4.340 0.000 0.000 0.283 710 L C -0.361 176.520 176.870 0.019 0.000 1.015 710 L CA 0.349 55.191 54.840 0.002 0.000 0.831 710 L CB 1.533 43.541 42.059 -0.085 0.000 1.217 710 L HN 0.441 nan 8.230 nan 0.000 0.420 711 T N 3.508 118.067 114.554 0.008 0.000 2.771 711 T HA 0.522 4.872 4.350 0.000 0.000 0.281 711 T C -0.122 174.597 174.700 0.030 0.000 0.982 711 T CA -0.313 61.795 62.100 0.015 0.000 0.978 711 T CB 0.992 69.864 68.868 0.007 0.000 0.930 711 T HN 0.667 nan 8.240 nan 0.000 0.447 712 S N 1.729 117.445 115.700 0.025 0.000 2.565 712 S HA 0.621 5.091 4.470 0.000 0.000 0.290 712 S C 0.776 175.398 174.600 0.038 0.000 1.150 712 S CA -0.880 57.343 58.200 0.039 0.000 1.058 712 S CB 1.366 64.581 63.200 0.023 0.000 1.032 712 S HN 0.886 nan 8.310 nan 0.000 0.510 713 G N 1.988 110.821 108.800 0.054 0.000 2.365 713 G HA2 0.449 4.409 3.960 0.000 0.000 0.249 713 G HA3 0.449 4.409 3.960 0.000 0.000 0.249 713 G C 0.118 175.023 174.900 0.008 0.000 1.288 713 G CA -0.165 44.950 45.100 0.026 0.000 0.887 713 G HN 0.717 nan 8.290 nan 0.000 0.524 714 T N -1.098 113.455 114.554 -0.002 0.000 2.838 714 T HA 0.753 5.103 4.350 0.000 0.000 0.292 714 T C 0.442 175.135 174.700 -0.011 0.000 1.113 714 T CA -0.179 61.918 62.100 -0.006 0.000 1.008 714 T CB 1.515 70.382 68.868 -0.002 0.000 1.259 714 T HN 0.783 nan 8.240 nan 0.000 0.520 715 T N -2.234 112.313 114.554 -0.011 0.000 2.788 715 T HA 0.608 4.958 4.350 0.000 0.000 0.280 715 T C 1.678 176.373 174.700 -0.008 0.000 0.984 715 T CA 0.154 62.247 62.100 -0.012 0.000 0.972 715 T CB 0.127 68.989 68.868 -0.011 0.000 1.039 715 T HN 1.018 nan 8.240 nan 0.000 0.530 716 E N 0.073 120.268 120.200 -0.008 0.000 2.153 716 E HA 0.068 4.418 4.350 0.000 0.000 0.194 716 E C 2.344 178.940 176.600 -0.006 0.000 0.988 716 E CA 1.455 57.850 56.400 -0.007 0.000 0.811 716 E CB -1.214 28.482 29.700 -0.006 0.000 0.746 716 E HN 0.949 nan 8.360 nan 0.000 0.466 717 A N 0.714 123.530 122.820 -0.006 0.000 2.121 717 A HA -0.064 4.256 4.320 0.000 0.000 0.218 717 A C 1.651 179.231 177.584 -0.005 0.000 1.154 717 A CA 1.230 53.264 52.037 -0.006 0.000 0.679 717 A CB 0.028 19.025 19.000 -0.005 0.000 0.795 717 A HN 0.390 nan 8.150 nan 0.000 0.458 718 N N -0.610 118.087 118.700 -0.005 0.000 2.275 718 N HA 0.300 5.040 4.740 0.000 0.000 0.236 718 N C 1.299 176.806 175.510 -0.005 0.000 1.154 718 N CA 0.684 53.731 53.050 -0.005 0.000 0.866 718 N CB 0.440 38.925 38.487 -0.004 0.000 1.093 718 N HN 0.374 nan 8.380 nan 0.000 0.515 719 A N 2.043 124.860 122.820 -0.005 0.000 1.917 719 A HA -0.264 4.056 4.320 0.000 0.000 0.219 719 A C 2.164 179.745 177.584 -0.006 0.000 1.182 719 A CA 1.840 53.874 52.037 -0.006 0.000 0.633 719 A CB -0.431 18.566 19.000 -0.006 0.000 0.819 719 A HN 0.488 nan 8.150 nan 0.000 0.448 720 K N -0.075 120.321 120.400 -0.007 0.000 2.211 720 K HA -0.147 4.173 4.320 0.000 0.000 0.204 720 K C 1.163 177.759 176.600 -0.008 0.000 1.047 720 K CA 1.822 58.104 56.287 -0.009 0.000 0.935 720 K CB -0.227 32.267 32.500 -0.009 0.000 0.728 720 K HN 0.431 nan 8.250 nan 0.000 0.452 721 K N 1.116 121.512 120.400 -0.006 0.000 2.410 721 K HA 0.064 4.384 4.320 0.000 0.000 0.200 721 K C 1.664 178.263 176.600 -0.002 0.000 1.023 721 K CA 0.463 56.748 56.287 -0.004 0.000 1.149 721 K CB 0.712 33.210 32.500 -0.004 0.000 0.859 721 K HN 0.300 nan 8.250 nan 0.000 0.514 722 S N -0.038 115.661 115.700 -0.002 0.000 2.406 722 S HA -0.048 4.422 4.470 0.000 0.000 0.228 722 S C 0.887 175.489 174.600 0.004 0.000 1.020 722 S CA 0.455 58.656 58.200 0.001 0.000 0.965 722 S CB -0.022 63.178 63.200 -0.000 0.000 0.798 722 S HN 0.017 nan 8.310 nan 0.000 0.488 723 T N 2.412 116.967 114.554 0.001 0.000 2.815 723 T HA 0.605 4.955 4.350 0.000 0.000 0.289 723 T C -0.697 174.009 174.700 0.010 0.000 1.000 723 T CA -0.591 61.513 62.100 0.006 0.000 0.958 723 T CB 1.439 70.303 68.868 -0.006 0.000 0.944 723 T HN 0.202 nan 8.240 nan 0.000 0.442 724 L N 2.880 124.133 121.223 0.049 0.000 2.360 724 L HA 0.802 5.142 4.340 0.000 0.000 0.271 724 L C -0.082 176.810 176.870 0.038 0.000 1.057 724 L CA -0.974 53.910 54.840 0.073 0.000 0.803 724 L CB 1.518 43.686 42.059 0.183 0.000 1.207 724 L HN 0.333 nan 8.230 nan 0.000 0.445 725 V N 1.358 121.161 119.914 -0.185 0.000 2.823 725 V HA 0.991 5.111 4.120 0.000 0.000 0.312 725 V C -0.194 175.283 176.094 -1.029 0.000 1.072 725 V CA 0.178 62.180 62.300 -0.496 0.000 0.937 725 V CB 1.797 33.440 31.823 -0.301 0.000 1.013 725 V HN 0.870 nan 8.190 nan 0.000 0.430 726 G N 3.837 111.559 108.800 -1.797 0.000 2.561 726 G HA2 0.671 4.631 3.960 0.000 0.000 0.310 726 G HA3 0.671 4.631 3.960 0.000 0.000 0.310 726 G C -1.631 172.413 174.900 -1.427 0.000 1.292 726 G CA -0.122 43.931 45.100 -1.744 0.000 0.811 726 G HN 1.595 nan 8.290 nan 0.000 0.482 727 H N -1.487 117.148 119.070 -0.724 0.000 2.930 727 H HA 0.794 5.350 4.556 0.000 0.000 0.371 727 H C -2.026 173.417 175.328 0.191 0.000 1.169 727 H CA -0.969 54.943 56.048 -0.228 0.000 1.157 727 H CB 2.497 32.179 29.762 -0.133 0.000 1.789 727 H HN 0.305 nan 8.280 nan 0.000 0.547 728 D N 1.576 122.235 120.400 0.433 0.000 2.780 728 D HA 0.375 5.015 4.640 0.000 0.000 0.242 728 D C -0.711 175.705 176.300 0.193 0.000 1.135 728 D CA -0.466 53.713 54.000 0.298 0.000 0.859 728 D CB 2.400 43.417 40.800 0.361 0.000 1.530 728 D HN 0.642 nan 8.370 nan 0.000 0.493 729 T N 2.093 116.674 114.554 0.045 0.000 2.786 729 T HA 0.474 4.824 4.350 0.000 0.000 0.283 729 T C -0.430 174.290 174.700 0.034 0.000 0.992 729 T CA -0.431 61.753 62.100 0.140 0.000 0.954 729 T CB 0.237 69.203 68.868 0.164 0.000 0.934 729 T HN 0.051 nan 8.240 nan 0.000 0.440 730 F N 2.431 122.568 119.950 0.311 0.000 2.422 730 F HA 0.638 5.165 4.527 0.000 0.000 0.333 730 F C 1.180 177.304 175.800 0.540 0.000 1.095 730 F CA -0.670 57.575 58.000 0.408 0.000 1.038 730 F CB 1.768 40.995 39.000 0.379 0.000 1.156 730 F HN 0.522 nan 8.300 nan 0.000 0.483 731 T N -1.359 113.649 114.554 0.756 0.000 2.865 731 T HA 0.397 4.747 4.350 0.000 0.000 0.294 731 T C 0.365 175.306 174.700 0.401 0.000 1.119 731 T CA -1.053 61.401 62.100 0.591 0.000 1.007 731 T CB 2.034 71.106 68.868 0.340 0.000 1.225 731 T HN 0.363 nan 8.240 nan 0.000 0.515 732 K N 0.150 120.577 120.400 0.046 0.000 2.418 732 K HA 0.230 4.550 4.320 0.000 0.000 0.195 732 K C 0.271 176.949 176.600 0.129 0.000 1.035 732 K CA 0.264 56.434 56.287 -0.196 0.000 1.003 732 K CB 0.024 32.309 32.500 -0.360 0.000 0.793 732 K HN 0.479 nan 8.250 nan 0.000 0.494 733 V N 3.029 123.053 119.914 0.184 0.000 2.384 733 V HA 0.151 4.271 4.120 0.000 0.000 0.287 733 V C 0.295 176.415 176.094 0.043 0.000 1.020 733 V CA -1.111 61.251 62.300 0.104 0.000 0.850 733 V CB 1.527 33.377 31.823 0.044 0.000 0.987 733 V HN 0.081 nan 8.190 nan 0.000 0.436 734 K N 5.602 125.814 120.400 -0.313 0.000 2.591 734 K HA 0.042 4.362 4.320 0.000 0.000 0.280 734 K C -1.857 174.657 176.600 -0.143 0.000 0.964 734 K CA -0.528 55.459 56.287 -0.501 0.000 1.014 734 K CB 0.086 32.189 32.500 -0.662 0.000 0.877 734 K HN 0.515 nan 8.250 nan 0.000 0.502 735 P HA 0.000 nan 4.420 nan 0.000 0.216 735 P CA 0.000 63.100 63.100 0.000 0.000 0.800 735 P CB 0.000 31.721 31.700 0.034 0.000 0.726