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 3f95_1_A DATA FIRST_RESID 632 DATA SEQUENCE SDSHPLFVRS LAKNMTWQLA DTSTQKVLAS GASATSGDKQ SLLMQSVNLS DATA SEQUENCE YQEDGRGFNW RAQAALSLSY LEPTPLDSKF STGYLELKMR IDKAPEQGAN DATA SEQUENCE LQVMcSESNc LRDIDFSSFS QLMADKSWHT LAIPLHcXXX XXXXQPITDA DATA SEQUENCE LRITSQNLSL AIADVALTIK PSDDSISLTc AK 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 632 S HA 0.000 nan 4.470 nan 0.000 0.327 632 S C 0.000 174.651 174.600 0.085 0.000 1.055 632 S CA 0.000 58.237 58.200 0.062 0.000 1.107 632 S CB 0.000 63.223 63.200 0.038 0.000 0.593 633 D N 3.007 123.466 120.400 0.098 0.000 2.317 633 D HA 0.224 4.865 4.640 0.002 0.000 0.211 633 D C 0.885 177.339 176.300 0.257 0.000 0.966 633 D CA 1.423 55.505 54.000 0.136 0.000 0.876 633 D CB 0.648 41.513 40.800 0.109 0.000 0.927 633 D HN 0.713 nan 8.370 nan 0.000 0.519 634 S N -1.362 114.491 115.700 0.256 0.000 2.588 634 S HA 0.474 4.945 4.470 0.002 0.000 0.275 634 S C -1.115 173.683 174.600 0.331 0.000 1.130 634 S CA -0.975 57.407 58.200 0.303 0.000 0.855 634 S CB 2.546 65.831 63.200 0.142 0.000 1.116 634 S HN 0.089 nan 8.310 nan 0.000 0.472 635 H N 2.046 121.211 119.070 0.157 0.000 2.860 635 H HA 0.578 5.135 4.556 0.002 0.000 0.312 635 H C -2.833 172.491 175.328 -0.007 0.000 0.995 635 H CA -1.569 54.544 56.048 0.109 0.000 1.311 635 H CB 1.693 31.567 29.762 0.187 0.000 1.478 635 H HN 0.497 nan 8.280 nan 0.000 0.508 636 P HA 0.022 nan 4.420 nan 0.000 0.271 636 P C -0.005 177.100 177.300 -0.325 0.000 1.216 636 P CA -0.057 62.885 63.100 -0.264 0.000 0.776 636 P CB 2.102 33.672 31.700 -0.217 0.000 0.881 637 L N 1.525 122.652 121.223 -0.160 0.000 2.600 637 L HA 0.339 4.680 4.340 0.002 0.000 0.213 637 L C 0.692 177.525 176.870 -0.061 0.000 1.045 637 L CA 0.468 55.226 54.840 -0.136 0.000 0.863 637 L CB 0.195 42.177 42.059 -0.128 0.000 1.189 637 L HN 0.261 nan 8.230 nan 0.000 0.484 638 F N 1.419 121.279 119.950 -0.151 0.000 3.094 638 F HA 0.485 5.013 4.527 0.001 0.000 0.385 638 F C -1.245 174.555 175.800 0.001 0.000 1.231 638 F CA -0.697 57.252 58.000 -0.084 0.000 1.207 638 F CB 1.069 40.028 39.000 -0.068 0.000 1.703 638 F HN -0.395 nan 8.300 nan 0.000 0.610 639 V N 7.190 126.847 119.914 -0.428 0.000 2.305 639 V HA 0.430 4.551 4.120 0.002 0.000 0.275 639 V C 0.606 176.406 176.094 -0.490 0.000 1.020 639 V CA -0.463 61.623 62.300 -0.356 0.000 0.811 639 V CB 0.907 32.621 31.823 -0.180 0.000 1.031 639 V HN 0.853 nan 8.190 nan 0.000 0.439 640 R N 1.505 121.624 120.500 -0.635 0.000 3.928 640 R HA -0.190 4.151 4.340 0.002 0.000 0.417 640 R C 0.603 176.542 176.300 -0.601 0.000 0.647 640 R CA 1.542 57.338 56.100 -0.507 0.000 1.610 640 R CB -1.332 28.769 30.300 -0.333 0.000 2.164 640 R HN 0.873 nan 8.270 nan 0.000 0.406 641 S N -0.430 114.846 115.700 -0.706 0.000 2.570 641 S HA 0.618 5.089 4.470 0.002 0.000 0.270 641 S C -0.279 174.181 174.600 -0.233 0.000 1.149 641 S CA -1.177 56.818 58.200 -0.342 0.000 0.837 641 S CB 2.097 65.221 63.200 -0.127 0.000 1.124 641 S HN 0.168 nan 8.310 nan 0.000 0.465 642 L N 2.133 123.460 121.223 0.173 0.000 2.499 642 L HA 0.430 4.772 4.340 0.002 0.000 0.273 642 L C 1.194 178.050 176.870 -0.024 0.000 1.195 642 L CA -0.040 54.879 54.840 0.130 0.000 0.882 642 L CB 0.200 42.296 42.059 0.061 0.000 1.133 642 L HN 0.996 nan 8.230 nan 0.000 0.483 643 A N 4.388 127.163 122.820 -0.074 0.000 2.386 643 A HA 0.168 4.489 4.320 0.002 0.000 0.246 643 A C 0.270 177.827 177.584 -0.044 0.000 1.089 643 A CA -0.421 51.564 52.037 -0.086 0.000 0.790 643 A CB 0.099 19.021 19.000 -0.130 0.000 1.042 643 A HN 0.730 nan 8.150 nan 0.000 0.497 644 K N 0.716 121.107 120.400 -0.016 0.000 2.511 644 K HA -0.122 4.199 4.320 0.002 0.000 0.277 644 K C 0.599 177.229 176.600 0.051 0.000 1.025 644 K CA 1.482 57.783 56.287 0.024 0.000 1.112 644 K CB -0.177 32.351 32.500 0.047 0.000 0.859 644 K HN 0.843 nan 8.250 nan 0.000 0.485 645 N N 1.964 120.692 118.700 0.046 0.000 2.901 645 N HA -0.153 4.588 4.740 0.002 0.000 0.248 645 N C -1.357 174.163 175.510 0.017 0.000 1.044 645 N CA 1.274 54.367 53.050 0.071 0.000 0.847 645 N CB -0.371 38.211 38.487 0.157 0.000 1.127 645 N HN 0.379 nan 8.380 nan 0.000 0.562 646 M N 0.077 119.638 119.600 -0.065 0.000 2.528 646 M HA 0.568 5.049 4.480 0.002 0.000 0.321 646 M C 0.203 176.400 176.300 -0.172 0.000 1.153 646 M CA -0.352 54.838 55.300 -0.184 0.000 0.951 646 M CB 1.515 33.943 32.600 -0.287 0.000 1.705 646 M HN 0.159 nan 8.290 nan 0.000 0.451 647 T N -1.376 113.046 114.554 -0.220 0.000 2.883 647 T HA 0.623 4.975 4.350 0.002 0.000 0.301 647 T C -1.234 173.306 174.700 -0.267 0.000 1.158 647 T CA -0.786 61.207 62.100 -0.178 0.000 1.007 647 T CB 1.202 70.052 68.868 -0.030 0.000 1.186 647 T HN 0.602 nan 8.240 nan 0.000 0.499 648 W N 1.346 122.635 121.300 -0.017 0.000 2.251 648 W HA 0.552 5.212 4.660 -0.000 0.000 0.329 648 W C 0.594 177.097 176.519 -0.027 0.000 1.234 648 W CA -0.460 56.865 57.345 -0.033 0.000 1.228 648 W CB 0.713 30.180 29.460 0.011 0.000 1.135 648 W HN 0.641 nan 8.180 nan 0.000 0.576 649 Q N 2.694 122.617 119.800 0.205 0.000 2.310 649 Q HA 0.438 4.779 4.340 0.002 0.000 0.270 649 Q C -1.830 174.206 176.000 0.060 0.000 1.025 649 Q CA -0.847 55.018 55.803 0.105 0.000 0.772 649 Q CB 1.181 29.956 28.738 0.062 0.000 1.253 649 Q HN 0.459 nan 8.270 nan 0.000 0.450 650 L N 3.217 124.459 121.223 0.032 0.000 2.295 650 L HA 0.632 4.973 4.340 0.002 0.000 0.281 650 L C -0.640 176.217 176.870 -0.022 0.000 1.018 650 L CA -0.069 54.753 54.840 -0.031 0.000 0.841 650 L CB 1.658 43.688 42.059 -0.048 0.000 1.218 650 L HN 0.687 nan 8.230 nan 0.000 0.424 651 A N 2.332 125.142 122.820 -0.018 0.000 2.431 651 A HA 0.647 4.968 4.320 0.002 0.000 0.318 651 A C -0.392 177.196 177.584 0.006 0.000 1.330 651 A CA -0.683 51.356 52.037 0.004 0.000 0.804 651 A CB -0.023 18.991 19.000 0.024 0.000 1.135 651 A HN 0.662 nan 8.150 nan 0.000 0.483 652 D N 0.940 121.337 120.400 -0.005 0.000 2.507 652 D HA 0.283 4.924 4.640 0.002 0.000 0.280 652 D C 1.174 177.483 176.300 0.015 0.000 1.219 652 D CA 0.442 54.444 54.000 0.004 0.000 1.085 652 D CB -0.153 40.639 40.800 -0.014 0.000 1.134 652 D HN 0.258 nan 8.370 nan 0.000 0.583 653 T N -3.486 111.078 114.554 0.016 0.000 3.129 653 T HA 0.141 4.493 4.350 0.002 0.000 0.251 653 T C 0.979 175.685 174.700 0.010 0.000 1.117 653 T CA 0.100 62.209 62.100 0.016 0.000 1.034 653 T CB -0.859 68.019 68.868 0.017 0.000 0.968 653 T HN 0.482 nan 8.240 nan 0.000 0.526 654 S N 1.712 117.416 115.700 0.006 0.000 2.641 654 S HA 0.252 4.723 4.470 0.002 0.000 0.261 654 S C 1.366 175.970 174.600 0.006 0.000 1.257 654 S CA 0.048 58.251 58.200 0.004 0.000 0.983 654 S CB 0.730 63.931 63.200 0.000 0.000 0.990 654 S HN 0.440 nan 8.310 nan 0.000 0.572 655 T N -1.982 112.575 114.554 0.005 0.000 3.169 655 T HA 0.243 4.594 4.350 0.002 0.000 0.250 655 T C 0.154 174.858 174.700 0.007 0.000 1.111 655 T CA -0.108 61.996 62.100 0.006 0.000 1.010 655 T CB -0.565 68.306 68.868 0.006 0.000 0.984 655 T HN 0.650 nan 8.240 nan 0.000 0.537 656 Q N 1.030 120.833 119.800 0.005 0.000 2.325 656 Q HA 0.486 4.827 4.340 0.002 0.000 0.270 656 Q C -0.947 175.056 176.000 0.006 0.000 1.020 656 Q CA -0.666 55.140 55.803 0.005 0.000 0.785 656 Q CB 2.517 31.256 28.738 0.003 0.000 1.259 656 Q HN 0.244 nan 8.270 nan 0.000 0.452 657 K N 1.985 122.391 120.400 0.010 0.000 2.182 657 K HA 0.540 4.861 4.320 0.002 0.000 0.262 657 K C -1.208 175.401 176.600 0.016 0.000 0.957 657 K CA -0.562 55.733 56.287 0.012 0.000 0.842 657 K CB 1.314 33.825 32.500 0.018 0.000 1.099 657 K HN 0.353 nan 8.250 nan 0.000 0.438 658 V N 5.306 125.230 119.914 0.017 0.000 2.417 658 V HA 0.299 4.420 4.120 0.002 0.000 0.291 658 V C -0.757 175.364 176.094 0.046 0.000 1.024 658 V CA -0.996 61.319 62.300 0.025 0.000 0.861 658 V CB 1.283 33.115 31.823 0.015 0.000 0.985 658 V HN 0.626 nan 8.190 nan 0.000 0.436 659 L N 5.005 126.259 121.223 0.051 0.000 2.255 659 L HA 0.720 5.061 4.340 0.002 0.000 0.289 659 L C 0.439 177.364 176.870 0.091 0.000 1.046 659 L CA -0.046 54.837 54.840 0.071 0.000 0.816 659 L CB 1.054 43.144 42.059 0.052 0.000 1.197 659 L HN 0.770 nan 8.230 nan 0.000 0.427 660 A N 2.135 125.044 122.820 0.150 0.000 2.331 660 A HA 0.658 4.979 4.320 0.002 0.000 0.320 660 A C 0.404 178.140 177.584 0.253 0.000 1.138 660 A CA -0.050 52.093 52.037 0.176 0.000 0.790 660 A CB 1.089 20.191 19.000 0.170 0.000 1.206 660 A HN 0.718 nan 8.150 nan 0.000 0.470 661 S N 1.313 117.126 115.700 0.190 0.000 2.730 661 S HA 0.488 4.959 4.470 0.002 0.000 0.244 661 S C 0.722 175.442 174.600 0.201 0.000 1.022 661 S CA 0.359 58.675 58.200 0.192 0.000 1.014 661 S CB -0.028 63.237 63.200 0.108 0.000 0.963 661 S HN 1.297 nan 8.310 nan 0.000 0.540 662 G N 0.742 109.651 108.800 0.182 0.000 3.211 662 G HA2 0.674 4.635 3.960 0.002 0.000 0.167 662 G HA3 0.674 4.635 3.960 0.002 0.000 0.167 662 G C 0.808 175.777 174.900 0.116 0.000 1.212 662 G CA -0.141 45.041 45.100 0.136 0.000 0.928 662 G HN 0.397 nan 8.290 nan 0.000 0.607 663 A N -1.041 121.813 122.820 0.055 0.000 2.021 663 A HA 0.472 4.793 4.320 0.002 0.000 0.216 663 A C 1.310 178.847 177.584 -0.078 0.000 1.163 663 A CA 1.804 53.847 52.037 0.011 0.000 0.676 663 A CB -0.496 18.512 19.000 0.013 0.000 0.818 663 A HN 1.605 nan 8.150 nan 0.000 0.453 664 S N -2.880 112.778 115.700 -0.071 0.000 2.579 664 S HA 0.830 5.301 4.470 0.002 0.000 0.272 664 S C -0.665 173.885 174.600 -0.082 0.000 1.141 664 S CA -0.069 58.061 58.200 -0.117 0.000 0.843 664 S CB 1.578 64.721 63.200 -0.094 0.000 1.122 664 S HN 1.649 nan 8.310 nan 0.000 0.468 665 A N 0.842 123.600 122.820 -0.103 0.000 2.601 665 A HA 0.915 5.236 4.320 0.002 0.000 0.291 665 A C -0.421 177.117 177.584 -0.076 0.000 1.075 665 A CA -0.326 51.674 52.037 -0.062 0.000 0.671 665 A CB 1.035 20.018 19.000 -0.029 0.000 1.277 665 A HN 1.941 nan 8.150 nan 0.000 0.417 666 T N -1.210 113.311 114.554 -0.055 0.000 2.916 666 T HA 0.757 5.108 4.350 0.002 0.000 0.292 666 T C 0.407 175.076 174.700 -0.052 0.000 1.055 666 T CA 0.192 62.254 62.100 -0.063 0.000 1.009 666 T CB 1.243 70.081 68.868 -0.051 0.000 1.118 666 T HN 1.955 nan 8.240 nan 0.000 0.497 667 S N 0.855 116.514 115.700 -0.067 0.000 2.626 667 S HA 0.424 4.895 4.470 0.002 0.000 0.257 667 S C 1.852 176.432 174.600 -0.033 0.000 1.288 667 S CA -0.178 57.989 58.200 -0.055 0.000 0.980 667 S CB -0.213 62.942 63.200 -0.076 0.000 0.975 667 S HN 1.271 nan 8.310 nan 0.000 0.577 668 G N 0.756 109.543 108.800 -0.022 0.000 2.450 668 G HA2 -0.240 3.722 3.960 0.002 0.000 0.220 668 G HA3 -0.240 3.722 3.960 0.002 0.000 0.220 668 G C 0.882 175.774 174.900 -0.014 0.000 1.130 668 G CA 1.073 46.166 45.100 -0.012 0.000 0.760 668 G HN 0.935 nan 8.290 nan 0.000 0.557 669 D N -0.500 119.890 120.400 -0.017 0.000 2.340 669 D HA 0.035 4.676 4.640 0.002 0.000 0.220 669 D C 1.149 177.437 176.300 -0.019 0.000 1.039 669 D CA 0.149 54.140 54.000 -0.015 0.000 0.866 669 D CB 0.037 40.830 40.800 -0.011 0.000 0.913 669 D HN 0.182 nan 8.370 nan 0.000 0.523 670 K N -0.951 119.433 120.400 -0.026 0.000 3.500 670 K HA -0.255 4.066 4.320 0.002 0.000 0.313 670 K C 0.713 177.291 176.600 -0.036 0.000 1.338 670 K CA 1.332 57.601 56.287 -0.030 0.000 0.963 670 K CB -2.272 30.214 32.500 -0.023 0.000 1.267 670 K HN 0.489 nan 8.250 nan 0.000 0.448 671 Q N -1.754 118.024 119.800 -0.037 0.000 2.181 671 Q HA 0.224 4.565 4.340 0.002 0.000 0.244 671 Q C 1.383 177.358 176.000 -0.042 0.000 0.745 671 Q CA 0.391 56.173 55.803 -0.035 0.000 0.934 671 Q CB 0.515 29.240 28.738 -0.021 0.000 1.220 671 Q HN 0.167 nan 8.270 nan 0.000 0.478 672 S N 0.705 116.379 115.700 -0.044 0.000 2.368 672 S HA -0.020 4.451 4.470 0.002 0.000 0.224 672 S C 0.294 174.831 174.600 -0.105 0.000 1.029 672 S CA 0.868 59.045 58.200 -0.039 0.000 0.988 672 S CB 0.123 63.309 63.200 -0.022 0.000 0.838 672 S HN 0.176 nan 8.310 nan 0.000 0.462 673 L N 1.252 122.370 121.223 -0.175 0.000 2.476 673 L HA 0.533 4.875 4.340 0.002 0.000 0.269 673 L C -1.676 175.052 176.870 -0.236 0.000 0.965 673 L CA -0.263 54.370 54.840 -0.345 0.000 0.845 673 L CB 1.298 43.060 42.059 -0.495 0.000 1.259 673 L HN 0.027 nan 8.230 nan 0.000 0.403 674 L N 5.080 126.168 121.223 -0.225 0.000 2.362 674 L HA 0.638 4.979 4.340 0.002 0.000 0.271 674 L C -0.554 176.192 176.870 -0.208 0.000 1.002 674 L CA -0.644 54.095 54.840 -0.169 0.000 0.818 674 L CB 2.144 44.124 42.059 -0.132 0.000 1.298 674 L HN 0.725 nan 8.230 nan 0.000 0.420 675 M N 2.745 122.197 119.600 -0.245 0.000 2.311 675 M HA 0.450 4.932 4.480 0.002 0.000 0.325 675 M C -1.389 174.669 176.300 -0.402 0.000 1.061 675 M CA -0.205 54.802 55.300 -0.488 0.000 0.957 675 M CB 2.147 34.458 32.600 -0.481 0.000 1.646 675 M HN 0.631 nan 8.290 nan 0.000 0.434 676 Q N 1.421 120.944 119.800 -0.462 0.000 2.484 676 Q HA 0.557 4.898 4.340 0.002 0.000 0.285 676 Q C -0.896 174.923 176.000 -0.302 0.000 1.097 676 Q CA -0.970 54.660 55.803 -0.288 0.000 0.802 676 Q CB 2.637 31.256 28.738 -0.199 0.000 1.444 676 Q HN 0.850 nan 8.270 nan 0.000 0.429 677 S N -0.272 115.331 115.700 -0.162 0.000 2.616 677 S HA 0.726 5.197 4.470 0.002 0.000 0.277 677 S C -0.062 174.514 174.600 -0.039 0.000 1.234 677 S CA -0.595 57.550 58.200 -0.091 0.000 1.028 677 S CB 1.088 64.279 63.200 -0.015 0.000 0.988 677 S HN 0.514 nan 8.310 nan 0.000 0.522 678 V N -0.631 119.300 119.914 0.027 0.000 3.102 678 V HA 0.696 4.817 4.120 0.002 0.000 0.312 678 V C -1.364 174.798 176.094 0.114 0.000 1.135 678 V CA -1.256 61.096 62.300 0.087 0.000 1.022 678 V CB 1.955 33.874 31.823 0.160 0.000 1.056 678 V HN 0.898 nan 8.190 nan 0.000 0.436 679 N N 1.779 120.543 118.700 0.107 0.000 2.417 679 N HA 0.561 5.302 4.740 0.002 0.000 0.274 679 N C -0.146 175.369 175.510 0.008 0.000 0.987 679 N CA -0.394 52.690 53.050 0.056 0.000 0.912 679 N CB 2.339 40.848 38.487 0.036 0.000 1.177 679 N HN 0.768 nan 8.380 nan 0.000 0.490 680 L N 1.738 122.896 121.223 -0.108 0.000 2.630 680 L HA 0.322 4.663 4.340 0.002 0.000 0.180 680 L C 1.487 178.178 176.870 -0.298 0.000 1.221 680 L CA 1.400 56.042 54.840 -0.329 0.000 0.853 680 L CB -0.514 41.134 42.059 -0.685 0.000 1.172 680 L HN 0.397 nan 8.230 nan 0.000 0.508 681 S N -1.831 113.687 115.700 -0.303 0.000 2.497 681 S HA 0.303 4.774 4.470 0.002 0.000 0.218 681 S C -0.657 173.463 174.600 -0.798 0.000 1.023 681 S CA -0.059 57.830 58.200 -0.517 0.000 0.913 681 S CB 0.227 63.105 63.200 -0.536 0.000 0.800 681 S HN 0.320 nan 8.310 nan 0.000 0.505 682 Y N 0.517 120.768 120.300 -0.080 0.000 2.677 682 Y HA 0.471 5.022 4.550 0.002 0.000 0.334 682 Y C -0.266 175.614 175.900 -0.035 0.000 1.154 682 Y CA -1.458 56.611 58.100 -0.053 0.000 1.070 682 Y CB 0.508 38.935 38.460 -0.055 0.000 1.294 682 Y HN -0.228 nan 8.280 nan 0.000 0.475 683 Q N 1.715 121.604 119.800 0.147 0.000 2.274 683 Q HA 0.038 4.379 4.340 0.002 0.000 0.280 683 Q C -0.069 175.988 176.000 0.094 0.000 1.047 683 Q CA 0.552 56.407 55.803 0.087 0.000 0.907 683 Q CB 0.324 29.099 28.738 0.063 0.000 1.171 683 Q HN 0.792 nan 8.270 nan 0.000 0.381 684 E N 0.996 121.245 120.200 0.082 0.000 2.791 684 E HA -0.231 4.120 4.350 0.002 0.000 0.271 684 E C -0.077 176.604 176.600 0.136 0.000 1.044 684 E CA 0.796 57.252 56.400 0.094 0.000 0.814 684 E CB -0.652 29.093 29.700 0.075 0.000 1.400 684 E HN 0.735 nan 8.360 nan 0.000 0.423 685 D N -0.056 120.426 120.400 0.136 0.000 2.349 685 D HA 0.051 4.692 4.640 0.002 0.000 0.224 685 D C 0.882 177.339 176.300 0.262 0.000 1.029 685 D CA 0.984 55.066 54.000 0.137 0.000 0.879 685 D CB 0.142 41.023 40.800 0.136 0.000 0.906 685 D HN 0.241 nan 8.370 nan 0.000 0.528 686 G N -0.623 108.338 108.800 0.269 0.000 2.600 686 G HA2 0.633 4.594 3.960 0.002 0.000 0.303 686 G HA3 0.633 4.594 3.960 0.002 0.000 0.303 686 G C -0.734 174.292 174.900 0.209 0.000 1.253 686 G CA -0.898 44.412 45.100 0.351 0.000 0.974 686 G HN -0.092 nan 8.290 nan 0.000 0.483 687 R N -0.532 119.996 120.500 0.046 0.000 2.561 687 R HA 0.530 4.871 4.340 0.002 0.000 0.297 687 R C -0.128 175.845 176.300 -0.545 0.000 0.969 687 R CA -0.672 55.160 56.100 -0.446 0.000 0.879 687 R CB 1.848 31.569 30.300 -0.966 0.000 1.178 687 R HN 0.697 nan 8.270 nan 0.000 0.445 688 G N 2.157 110.598 108.800 -0.598 0.000 2.348 688 G HA2 0.626 4.587 3.960 0.002 0.000 0.312 688 G HA3 0.626 4.587 3.960 0.002 0.000 0.312 688 G C -1.028 173.420 174.900 -0.753 0.000 1.126 688 G CA -0.240 44.604 45.100 -0.426 0.000 0.865 688 G HN 0.299 nan 8.290 nan 0.000 0.474 689 F N 0.939 120.818 119.950 -0.118 0.000 2.529 689 F HA 0.426 4.953 4.527 0.001 0.000 0.320 689 F C -0.064 175.688 175.800 -0.080 0.000 1.118 689 F CA -1.120 56.744 58.000 -0.227 0.000 0.915 689 F CB 2.499 41.296 39.000 -0.338 0.000 1.161 689 F HN 0.197 nan 8.300 nan 0.000 0.445 690 N N 2.688 121.377 118.700 -0.019 0.000 2.399 690 N HA 0.197 4.938 4.740 0.002 0.000 0.280 690 N C -1.405 174.123 175.510 0.030 0.000 1.008 690 N CA -0.431 52.673 53.050 0.090 0.000 0.894 690 N CB 1.812 40.308 38.487 0.014 0.000 1.273 690 N HN 0.574 nan 8.380 nan 0.000 0.486 691 W N 1.767 123.060 121.300 -0.012 0.000 2.361 691 W HA 0.307 4.970 4.660 0.005 0.000 0.309 691 W C 1.002 177.500 176.519 -0.035 0.000 1.122 691 W CA -0.481 56.847 57.345 -0.029 0.000 1.208 691 W CB 1.584 31.008 29.460 -0.059 0.000 1.246 691 W HN 0.427 nan 8.180 nan 0.000 0.490 692 R N 1.874 122.462 120.500 0.146 0.000 2.419 692 R HA 0.380 4.721 4.340 0.002 0.000 0.235 692 R C 0.262 176.607 176.300 0.075 0.000 0.899 692 R CA 0.105 56.256 56.100 0.086 0.000 1.048 692 R CB 1.148 31.470 30.300 0.036 0.000 1.182 692 R HN 0.327 nan 8.270 nan 0.000 0.544 693 A N 0.464 123.344 122.820 0.100 0.000 2.588 693 A HA 0.319 4.640 4.320 0.002 0.000 0.290 693 A C -1.427 176.237 177.584 0.133 0.000 1.136 693 A CA -0.762 51.325 52.037 0.082 0.000 0.681 693 A CB 1.028 20.054 19.000 0.043 0.000 1.282 693 A HN 0.033 nan 8.150 nan 0.000 0.421 694 Q N 0.162 120.018 119.800 0.093 0.000 2.478 694 Q HA 0.375 4.716 4.340 0.002 0.000 0.323 694 Q C -0.227 175.854 176.000 0.135 0.000 1.087 694 Q CA 1.633 57.497 55.803 0.102 0.000 1.056 694 Q CB -0.197 28.572 28.738 0.051 0.000 1.018 694 Q HN 1.941 nan 8.270 nan 0.000 0.387 695 A N 2.975 125.933 122.820 0.231 0.000 2.597 695 A HA 0.811 5.132 4.320 0.002 0.000 0.292 695 A C -1.751 176.036 177.584 0.337 0.000 1.057 695 A CA -0.270 51.885 52.037 0.197 0.000 0.674 695 A CB 0.942 19.976 19.000 0.056 0.000 1.278 695 A HN 0.964 nan 8.150 nan 0.000 0.416 696 A N 0.559 123.495 122.820 0.194 0.000 2.331 696 A HA 0.711 5.032 4.320 0.002 0.000 0.320 696 A C -0.955 176.698 177.584 0.116 0.000 1.138 696 A CA -0.439 51.723 52.037 0.208 0.000 0.790 696 A CB 0.902 19.973 19.000 0.119 0.000 1.206 696 A HN 1.937 nan 8.150 nan 0.000 0.470 697 L N 2.383 123.704 121.223 0.162 0.000 2.295 697 L HA 0.733 5.074 4.340 0.002 0.000 0.285 697 L C -0.210 176.683 176.870 0.038 0.000 1.035 697 L CA 0.475 55.294 54.840 -0.035 0.000 0.806 697 L CB 1.629 43.529 42.059 -0.265 0.000 1.214 697 L HN 0.547 nan 8.230 nan 0.000 0.426 698 S N 4.682 120.410 115.700 0.046 0.000 2.542 698 S HA 0.659 5.130 4.470 0.002 0.000 0.293 698 S C -1.226 173.429 174.600 0.091 0.000 1.089 698 S CA -0.546 57.694 58.200 0.066 0.000 0.961 698 S CB 1.760 64.989 63.200 0.049 0.000 1.062 698 S HN 0.636 nan 8.310 nan 0.000 0.483 699 L N 3.564 124.788 121.223 0.002 0.000 2.265 699 L HA 0.699 5.040 4.340 0.002 0.000 0.289 699 L C -0.266 176.466 176.870 -0.230 0.000 1.033 699 L CA 0.168 54.868 54.840 -0.233 0.000 0.814 699 L CB 0.620 42.460 42.059 -0.364 0.000 1.203 699 L HN 0.739 nan 8.230 nan 0.000 0.423 700 S N 3.162 118.716 115.700 -0.245 0.000 2.570 700 S HA 0.637 5.109 4.470 0.002 0.000 0.286 700 S C -0.865 173.614 174.600 -0.202 0.000 1.099 700 S CA -0.715 57.395 58.200 -0.150 0.000 0.913 700 S CB 0.909 64.097 63.200 -0.020 0.000 1.085 700 S HN 0.391 nan 8.310 nan 0.000 0.480 701 Y N 1.652 121.936 120.300 -0.027 0.000 2.319 701 Y HA 0.351 4.902 4.550 0.002 0.000 0.328 701 Y C 1.484 177.380 175.900 -0.007 0.000 1.133 701 Y CA -0.578 57.513 58.100 -0.014 0.000 1.265 701 Y CB 0.639 39.098 38.460 -0.002 0.000 1.218 701 Y HN 0.606 nan 8.280 nan 0.000 0.508 702 L N 1.443 122.746 121.223 0.135 0.000 2.131 702 L HA -0.117 4.224 4.340 0.002 0.000 0.210 702 L C 0.465 177.385 176.870 0.083 0.000 1.092 702 L CA 1.304 56.193 54.840 0.081 0.000 0.759 702 L CB -0.191 41.902 42.059 0.056 0.000 0.903 702 L HN 0.704 nan 8.230 nan 0.000 0.435 703 E N -0.890 119.370 120.200 0.100 0.000 2.317 703 E HA 0.394 4.745 4.350 0.002 0.000 0.270 703 E C -2.674 173.954 176.600 0.047 0.000 0.885 703 E CA -2.740 53.697 56.400 0.062 0.000 0.760 703 E CB 1.283 31.005 29.700 0.037 0.000 1.227 703 E HN -0.247 nan 8.360 nan 0.000 0.434 704 P HA -0.061 nan 4.420 nan 0.000 0.261 704 P C -0.728 176.499 177.300 -0.123 0.000 1.165 704 P CA 0.245 63.318 63.100 -0.045 0.000 0.759 704 P CB 0.334 32.017 31.700 -0.028 0.000 0.772 705 T N 5.155 119.540 114.554 -0.282 0.000 2.949 705 T HA 0.394 4.745 4.350 0.002 0.000 0.300 705 T C -2.645 171.854 174.700 -0.334 0.000 0.988 705 T CA -1.586 60.298 62.100 -0.361 0.000 0.993 705 T CB 1.317 69.789 68.868 -0.660 0.000 0.984 705 T HN 0.148 nan 8.240 nan 0.000 0.442 706 P HA 0.173 nan 4.420 nan 0.000 0.268 706 P C -0.220 177.010 177.300 -0.116 0.000 1.205 706 P CA -0.814 62.212 63.100 -0.122 0.000 0.771 706 P CB 0.434 32.090 31.700 -0.074 0.000 0.858 707 L N 3.437 124.625 121.223 -0.059 0.000 2.584 707 L HA 0.037 4.378 4.340 0.002 0.000 0.272 707 L C 0.474 177.368 176.870 0.040 0.000 1.195 707 L CA 0.424 55.274 54.840 0.016 0.000 0.920 707 L CB -0.701 41.406 42.059 0.079 0.000 1.173 707 L HN 0.325 nan 8.230 nan 0.000 0.489 708 D N 2.613 123.062 120.400 0.081 0.000 2.493 708 D HA -0.074 4.567 4.640 0.002 0.000 0.240 708 D C 1.117 177.425 176.300 0.012 0.000 1.142 708 D CA 0.778 54.800 54.000 0.037 0.000 0.872 708 D CB 1.197 42.032 40.800 0.059 0.000 1.173 708 D HN 0.783 nan 8.370 nan 0.000 0.467 709 S N 3.604 119.274 115.700 -0.051 0.000 2.469 709 S HA -0.214 4.257 4.470 0.002 0.000 0.238 709 S C 1.713 176.231 174.600 -0.137 0.000 0.998 709 S CA 0.837 58.996 58.200 -0.068 0.000 0.957 709 S CB -0.078 63.080 63.200 -0.070 0.000 0.764 709 S HN 0.636 nan 8.310 nan 0.000 0.514 710 K N 0.557 120.795 120.400 -0.271 0.000 2.160 710 K HA -0.118 4.203 4.320 0.002 0.000 0.206 710 K C 0.390 176.648 176.600 -0.570 0.000 1.047 710 K CA 1.535 57.514 56.287 -0.514 0.000 0.930 710 K CB -0.244 31.758 32.500 -0.831 0.000 0.720 710 K HN 0.526 nan 8.250 nan 0.000 0.450 711 F N 0.089 120.054 119.950 0.025 0.000 2.639 711 F HA 0.139 4.668 4.527 0.002 0.000 0.302 711 F C 1.928 177.764 175.800 0.060 0.000 1.097 711 F CA 0.040 58.071 58.000 0.050 0.000 1.294 711 F CB 0.273 39.313 39.000 0.066 0.000 1.027 711 F HN 0.027 nan 8.300 nan 0.000 0.550 712 S N -0.344 115.425 115.700 0.114 0.000 2.400 712 S HA -0.184 4.287 4.470 0.002 0.000 0.232 712 S C 1.523 176.127 174.600 0.007 0.000 1.025 712 S CA 1.786 60.004 58.200 0.029 0.000 0.993 712 S CB -1.062 62.069 63.200 -0.115 0.000 0.808 712 S HN 0.379 nan 8.310 nan 0.000 0.478 713 T N -1.598 112.972 114.554 0.026 0.000 3.293 713 T HA 0.642 4.994 4.350 0.002 0.000 0.276 713 T C 0.629 175.318 174.700 -0.019 0.000 1.003 713 T CA -0.203 61.903 62.100 0.010 0.000 0.916 713 T CB 0.429 69.283 68.868 -0.023 0.000 1.134 713 T HN 0.441 nan 8.240 nan 0.000 0.530 714 G N 0.438 109.276 108.800 0.064 0.000 2.641 714 G HA2 0.666 4.627 3.960 0.002 0.000 0.239 714 G HA3 0.666 4.627 3.960 0.002 0.000 0.239 714 G C -1.427 173.332 174.900 -0.235 0.000 1.402 714 G CA -1.053 44.114 45.100 0.111 0.000 1.046 714 G HN 0.407 nan 8.290 nan 0.000 0.565 715 Y N -1.862 118.508 120.300 0.117 0.000 2.524 715 Y HA 0.475 5.026 4.550 0.002 0.000 0.347 715 Y C -0.470 175.408 175.900 -0.037 0.000 1.005 715 Y CA -0.805 57.314 58.100 0.031 0.000 1.025 715 Y CB 2.431 40.909 38.460 0.030 0.000 1.275 715 Y HN 0.432 nan 8.280 nan 0.000 0.460 716 L N 3.034 124.315 121.223 0.097 0.000 2.265 716 L HA 0.425 4.766 4.340 0.002 0.000 0.288 716 L C -0.482 176.433 176.870 0.074 0.000 1.058 716 L CA 0.056 54.917 54.840 0.035 0.000 0.809 716 L CB 0.564 42.624 42.059 0.002 0.000 1.179 716 L HN 0.588 nan 8.230 nan 0.000 0.429 717 E N 5.899 126.131 120.200 0.053 0.000 2.179 717 E HA 0.650 5.001 4.350 0.002 0.000 0.275 717 E C -1.291 175.350 176.600 0.068 0.000 0.945 717 E CA -0.657 55.774 56.400 0.051 0.000 0.792 717 E CB 2.125 31.844 29.700 0.031 0.000 1.125 717 E HN 0.660 nan 8.360 nan 0.000 0.397 718 L N -0.874 120.403 121.223 0.091 0.000 2.540 718 L HA 0.619 4.960 4.340 0.002 0.000 0.256 718 L C -1.243 175.741 176.870 0.189 0.000 1.001 718 L CA -1.207 53.724 54.840 0.152 0.000 0.843 718 L CB 1.816 43.983 42.059 0.180 0.000 1.436 718 L HN 0.204 nan 8.230 nan 0.000 0.410 719 K N 2.072 122.630 120.400 0.263 0.000 2.156 719 K HA 0.713 5.034 4.320 0.002 0.000 0.271 719 K C -1.044 175.904 176.600 0.579 0.000 0.995 719 K CA -0.504 56.010 56.287 0.378 0.000 0.890 719 K CB 2.119 34.785 32.500 0.276 0.000 1.073 719 K HN 0.724 nan 8.250 nan 0.000 0.454 720 M N 2.298 122.213 119.600 0.526 0.000 2.501 720 M HA 0.375 4.856 4.480 0.002 0.000 0.293 720 M C -1.685 174.612 176.300 -0.006 0.000 1.192 720 M CA -0.752 54.727 55.300 0.298 0.000 0.886 720 M CB 2.352 35.100 32.600 0.248 0.000 1.710 720 M HN 0.628 nan 8.290 nan 0.000 0.457 721 R N 4.595 124.798 120.500 -0.495 0.000 2.532 721 R HA 0.611 4.952 4.340 0.002 0.000 0.297 721 R C -1.956 174.182 176.300 -0.270 0.000 0.984 721 R CA -0.466 55.281 56.100 -0.589 0.000 0.884 721 R CB 1.360 30.818 30.300 -1.404 0.000 1.182 721 R HN 0.818 nan 8.270 nan 0.000 0.442 722 I N 5.926 126.433 120.570 -0.104 0.000 2.337 722 I HA 0.099 4.271 4.170 0.002 0.000 0.285 722 I C 0.778 176.861 176.117 -0.057 0.000 1.041 722 I CA -0.436 60.848 61.300 -0.028 0.000 1.199 722 I CB 1.432 39.450 38.000 0.031 0.000 1.370 722 I HN 0.756 nan 8.210 nan 0.000 0.470 723 D N 5.267 125.627 120.400 -0.066 0.000 2.305 723 D HA -0.077 4.564 4.640 0.002 0.000 0.206 723 D C 0.618 176.900 176.300 -0.030 0.000 0.974 723 D CA 0.435 54.400 54.000 -0.058 0.000 0.871 723 D CB 0.732 41.491 40.800 -0.068 0.000 0.947 723 D HN 0.365 nan 8.370 nan 0.000 0.516 724 K N 0.764 121.153 120.400 -0.018 0.000 2.613 724 K HA 0.509 4.830 4.320 0.002 0.000 0.248 724 K C -1.095 175.482 176.600 -0.039 0.000 0.959 724 K CA -0.631 55.643 56.287 -0.022 0.000 0.855 724 K CB 2.055 34.548 32.500 -0.011 0.000 1.143 724 K HN -0.013 nan 8.250 nan 0.000 0.437 725 A N 4.711 127.502 122.820 -0.048 0.000 2.483 725 A HA 0.315 4.636 4.320 0.002 0.000 0.238 725 A C -2.201 175.318 177.584 -0.108 0.000 1.070 725 A CA -0.923 51.072 52.037 -0.070 0.000 0.770 725 A CB -0.344 18.619 19.000 -0.062 0.000 1.008 725 A HN 0.557 nan 8.150 nan 0.000 0.497 726 P HA 0.145 nan 4.420 nan 0.000 0.276 726 P C 0.200 177.414 177.300 -0.144 0.000 1.253 726 P CA -0.036 62.934 63.100 -0.215 0.000 0.766 726 P CB 1.111 32.589 31.700 -0.370 0.000 0.845 727 E N 2.630 122.764 120.200 -0.111 0.000 2.106 727 E HA -0.189 4.162 4.350 0.002 0.000 0.192 727 E C 0.812 177.363 176.600 -0.081 0.000 0.984 727 E CA 1.197 57.549 56.400 -0.079 0.000 0.806 727 E CB 0.204 29.869 29.700 -0.058 0.000 0.750 727 E HN 0.518 nan 8.360 nan 0.000 0.458 728 Q N -0.683 119.057 119.800 -0.099 0.000 2.172 728 Q HA 0.272 4.613 4.340 0.002 0.000 0.217 728 Q C -0.215 175.715 176.000 -0.116 0.000 0.832 728 Q CA 0.064 55.814 55.803 -0.090 0.000 1.010 728 Q CB 1.829 30.523 28.738 -0.072 0.000 1.133 728 Q HN 0.291 nan 8.270 nan 0.000 0.489 729 G N 0.552 109.258 108.800 -0.156 0.000 2.661 729 G HA2 0.161 4.122 3.960 0.002 0.000 0.685 729 G HA3 0.161 4.122 3.960 0.002 0.000 0.685 729 G C -1.188 173.525 174.900 -0.310 0.000 1.298 729 G CA -0.634 44.360 45.100 -0.177 0.000 0.855 729 G HN 0.448 nan 8.290 nan 0.000 0.560 730 A N -0.083 122.527 122.820 -0.351 0.000 2.604 730 A HA 0.829 5.150 4.320 0.002 0.000 0.295 730 A C -0.576 176.888 177.584 -0.200 0.000 1.067 730 A CA 0.204 51.892 52.037 -0.582 0.000 0.683 730 A CB 1.581 19.704 19.000 -1.461 0.000 1.281 730 A HN 1.473 nan 8.150 nan 0.000 0.407 731 N N 0.704 119.339 118.700 -0.109 0.000 2.342 731 N HA 0.545 5.286 4.740 0.002 0.000 0.293 731 N C -1.632 174.035 175.510 0.262 0.000 1.026 731 N CA -0.549 52.579 53.050 0.130 0.000 0.857 731 N CB 1.284 39.797 38.487 0.044 0.000 1.256 731 N HN 0.586 nan 8.380 nan 0.000 0.484 732 L N 3.284 124.734 121.223 0.380 0.000 2.276 732 L HA 0.405 4.746 4.340 0.002 0.000 0.286 732 L C -0.857 176.094 176.870 0.136 0.000 1.024 732 L CA -0.178 54.840 54.840 0.297 0.000 0.826 732 L CB 1.035 43.243 42.059 0.249 0.000 1.211 732 L HN 0.550 nan 8.230 nan 0.000 0.422 733 Q N 3.444 123.307 119.800 0.105 0.000 2.274 733 Q HA 0.730 5.071 4.340 0.002 0.000 0.260 733 Q C -1.346 174.680 176.000 0.042 0.000 0.974 733 Q CA -0.819 55.020 55.803 0.059 0.000 0.876 733 Q CB 2.831 31.602 28.738 0.056 0.000 1.297 733 Q HN 0.539 nan 8.270 nan 0.000 0.446 734 V N 3.699 123.621 119.914 0.013 0.000 2.588 734 V HA 0.306 4.427 4.120 0.002 0.000 0.304 734 V C -0.411 175.680 176.094 -0.005 0.000 1.042 734 V CA -0.855 61.446 62.300 0.002 0.000 0.877 734 V CB 1.798 33.605 31.823 -0.027 0.000 0.996 734 V HN 0.857 nan 8.190 nan 0.000 0.425 735 M N 2.766 122.380 119.600 0.023 0.000 3.355 735 M HA -0.163 4.319 4.480 0.002 0.000 0.169 735 M C -0.353 175.963 176.300 0.027 0.000 1.360 735 M CA 0.464 55.786 55.300 0.038 0.000 0.874 735 M CB -2.019 30.582 32.600 0.003 0.000 1.274 735 M HN 0.694 nan 8.290 nan 0.000 0.621 736 c N 1.421 120.050 118.600 0.049 0.000 2.319 736 c HA 0.687 5.258 4.570 0.002 0.000 0.335 736 c C 1.385 175.499 174.090 0.041 0.000 1.274 736 c CA -0.149 56.203 56.329 0.038 0.000 1.806 736 c CB 1.330 43.866 42.510 0.044 0.000 2.329 736 c HN 0.849 nan 8.230 nan 0.000 0.524 737 S N 2.145 117.860 115.700 0.025 0.000 2.566 737 S HA 0.546 5.017 4.470 0.002 0.000 0.277 737 S C 1.437 176.050 174.600 0.022 0.000 1.150 737 S CA 0.287 58.498 58.200 0.018 0.000 1.032 737 S CB -0.016 63.188 63.200 0.008 0.000 1.157 737 S HN 0.864 nan 8.310 nan 0.000 0.507 738 E N 0.144 120.354 120.200 0.017 0.000 2.114 738 E HA -0.041 4.310 4.350 0.002 0.000 0.199 738 E C 1.703 178.313 176.600 0.018 0.000 1.008 738 E CA 2.006 58.417 56.400 0.018 0.000 0.810 738 E CB -1.428 nan 29.700 nan 0.000 0.739 738 E HN 1.116 nan 8.360 nan 0.000 0.456 739 S N -1.371 114.338 115.700 0.015 0.000 2.977 739 S HA 0.530 5.001 4.470 0.002 0.000 0.250 739 S C 0.426 175.034 174.600 0.014 0.000 1.005 739 S CA 1.097 59.305 58.200 0.014 0.000 1.081 739 S CB -0.573 nan 63.200 nan 0.000 1.018 739 S HN 1.494 nan 8.310 nan 0.000 0.539 740 N N -0.215 118.493 118.700 0.014 0.000 4.385 740 N HA 0.374 5.115 4.740 0.002 0.000 0.119 740 N C -0.847 174.670 175.510 0.012 0.000 1.201 740 N CA -0.193 52.864 53.050 0.013 0.000 1.757 740 N CB -1.154 nan 38.487 nan 0.000 1.617 740 N HN 0.478 nan 8.380 nan 0.000 0.803 741 c N 1.407 120.011 118.600 0.006 0.000 2.507 741 c HA 0.669 5.240 4.570 0.002 0.000 0.319 741 c C 2.003 176.077 174.090 -0.027 0.000 1.208 741 c CA -0.624 55.704 56.329 -0.002 0.000 1.619 741 c CB 0.923 43.437 42.510 0.006 0.000 2.230 741 c HN 0.825 nan 8.230 nan 0.000 0.492 742 L N 0.912 122.100 121.223 -0.059 0.000 2.083 742 L HA -0.029 4.312 4.340 0.002 0.000 0.209 742 L C 1.094 177.893 176.870 -0.119 0.000 1.083 742 L CA 1.471 56.231 54.840 -0.134 0.000 0.752 742 L CB -0.299 41.608 42.059 -0.254 0.000 0.899 742 L HN 0.631 nan 8.230 nan 0.000 0.433 743 R N -0.175 120.278 120.500 -0.079 0.000 2.673 743 R HA 0.365 4.706 4.340 0.002 0.000 0.281 743 R C -1.350 174.937 176.300 -0.020 0.000 0.991 743 R CA -0.592 55.474 56.100 -0.057 0.000 0.896 743 R CB 1.936 32.192 30.300 -0.073 0.000 1.201 743 R HN -0.183 nan 8.270 nan 0.000 0.457 744 D N 3.085 123.481 120.400 -0.005 0.000 2.421 744 D HA 0.386 5.027 4.640 0.002 0.000 0.254 744 D C -0.852 175.470 176.300 0.035 0.000 1.238 744 D CA -0.332 53.681 54.000 0.022 0.000 0.919 744 D CB 0.812 41.624 40.800 0.021 0.000 1.152 744 D HN 0.427 nan 8.370 nan 0.000 0.552 745 I N 2.882 123.489 120.570 0.061 0.000 2.418 745 I HA 0.196 4.368 4.170 0.002 0.000 0.287 745 I C 0.014 176.241 176.117 0.183 0.000 1.008 745 I CA -0.871 60.480 61.300 0.085 0.000 1.104 745 I CB 1.784 39.791 38.000 0.011 0.000 1.264 745 I HN 0.090 nan 8.210 nan 0.000 0.438 746 D N 5.218 125.720 120.400 0.171 0.000 2.382 746 D HA 0.055 4.697 4.640 0.002 0.000 0.245 746 D C 0.898 177.372 176.300 0.289 0.000 1.120 746 D CA 0.021 54.145 54.000 0.207 0.000 0.890 746 D CB 1.038 41.906 40.800 0.113 0.000 1.201 746 D HN 0.314 nan 8.370 nan 0.000 0.433 747 F N 1.233 121.175 119.950 -0.013 0.000 2.202 747 F HA -0.218 4.310 4.527 0.002 0.000 0.301 747 F C 2.695 178.297 175.800 -0.331 0.000 1.082 747 F CA 1.075 58.914 58.000 -0.268 0.000 1.313 747 F CB -0.699 38.096 39.000 -0.341 0.000 1.024 747 F HN 0.322 nan 8.300 nan 0.000 0.495 748 S N -0.660 115.047 115.700 0.011 0.000 2.419 748 S HA -0.228 4.244 4.470 0.002 0.000 0.235 748 S C 2.187 176.777 174.600 -0.018 0.000 1.019 748 S CA 1.208 59.389 58.200 -0.031 0.000 0.982 748 S CB -1.187 62.012 63.200 -0.002 0.000 0.789 748 S HN 0.458 nan 8.310 nan 0.000 0.490 749 S N 1.840 117.578 115.700 0.063 0.000 2.447 749 S HA -0.018 4.454 4.470 0.002 0.000 0.233 749 S C 1.210 175.922 174.600 0.186 0.000 1.006 749 S CA 0.657 58.932 58.200 0.125 0.000 0.957 749 S CB -0.929 62.368 63.200 0.163 0.000 0.773 749 S HN 0.941 nan 8.310 nan 0.000 0.507 750 F N 0.571 120.466 119.950 -0.090 0.000 2.817 750 F HA 0.540 5.068 4.527 0.002 0.000 0.319 750 F C 1.464 177.199 175.800 -0.109 0.000 1.136 750 F CA -0.281 57.650 58.000 -0.114 0.000 1.177 750 F CB -0.250 38.656 39.000 -0.156 0.000 1.088 750 F HN 0.157 nan 8.300 nan 0.000 0.520 751 S N -0.314 115.187 115.700 -0.332 0.000 2.383 751 S HA -0.189 4.282 4.470 0.002 0.000 0.227 751 S C 1.774 176.280 174.600 -0.157 0.000 1.026 751 S CA 0.963 58.979 58.200 -0.307 0.000 0.981 751 S CB -0.434 62.645 63.200 -0.202 0.000 0.818 751 S HN 0.497 nan 8.310 nan 0.000 0.472 752 Q N 1.356 121.100 119.800 -0.094 0.000 2.079 752 Q HA -0.013 4.328 4.340 0.002 0.000 0.200 752 Q C 2.431 178.391 176.000 -0.067 0.000 0.974 752 Q CA 1.517 57.284 55.803 -0.060 0.000 0.840 752 Q CB -0.670 28.046 28.738 -0.037 0.000 0.898 752 Q HN 0.808 nan 8.270 nan 0.000 0.430 753 L N -2.458 118.721 121.223 -0.074 0.000 2.275 753 L HA -0.036 4.305 4.340 0.002 0.000 0.215 753 L C 1.850 178.569 176.870 -0.251 0.000 1.119 753 L CA 1.371 56.128 54.840 -0.138 0.000 0.790 753 L CB -0.521 41.470 42.059 -0.114 0.000 0.919 753 L HN 0.000 nan 8.230 nan 0.000 0.443 754 M N 0.256 119.774 119.600 -0.138 0.000 2.502 754 M HA 0.277 4.758 4.480 0.002 0.000 0.243 754 M C 2.193 178.503 176.300 0.015 0.000 1.130 754 M CA 0.861 56.132 55.300 -0.047 0.000 1.055 754 M CB -0.915 31.651 32.600 -0.056 0.000 1.457 754 M HN 0.464 nan 8.290 nan 0.000 0.488 755 A N 1.316 124.125 122.820 -0.018 0.000 2.121 755 A HA -0.133 4.188 4.320 0.002 0.000 0.218 755 A C 1.484 179.081 177.584 0.022 0.000 1.154 755 A CA 1.543 53.574 52.037 -0.010 0.000 0.679 755 A CB -0.736 18.249 19.000 -0.025 0.000 0.795 755 A HN 0.549 nan 8.150 nan 0.000 0.458 756 D N -0.609 119.832 120.400 0.068 0.000 2.371 756 D HA -0.119 4.523 4.640 0.002 0.000 0.221 756 D C 0.549 176.882 176.300 0.055 0.000 0.986 756 D CA 0.630 54.676 54.000 0.078 0.000 0.899 756 D CB -0.618 40.256 40.800 0.124 0.000 0.902 756 D HN 0.463 nan 8.370 nan 0.000 0.530 757 K N -0.932 119.494 120.400 0.043 0.000 3.088 757 K HA -0.147 4.175 4.320 0.002 0.000 0.273 757 K C -0.482 176.077 176.600 -0.067 0.000 1.111 757 K CA 0.648 56.923 56.287 -0.019 0.000 0.803 757 K CB -2.025 30.457 32.500 -0.031 0.000 1.226 757 K HN 0.207 nan 8.250 nan 0.000 0.485 758 S N -0.568 115.108 115.700 -0.040 0.000 2.722 758 S HA 0.489 4.960 4.470 0.002 0.000 0.292 758 S C -0.062 174.355 174.600 -0.305 0.000 1.135 758 S CA -0.915 57.200 58.200 -0.143 0.000 1.003 758 S CB 0.570 63.696 63.200 -0.124 0.000 1.067 758 S HN 0.267 nan 8.310 nan 0.000 0.546 759 W N 2.115 123.264 121.300 -0.252 0.000 2.181 759 W HA 0.256 4.916 4.660 0.001 0.000 0.335 759 W C 0.727 176.921 176.519 -0.542 0.000 1.310 759 W CA 0.359 57.570 57.345 -0.223 0.000 1.226 759 W CB 0.335 29.733 29.460 -0.102 0.000 1.155 759 W HN 0.493 nan 8.180 nan 0.000 0.565 760 H N 0.970 120.238 119.070 0.329 0.000 2.806 760 H HA 0.260 4.817 4.556 0.002 0.000 0.367 760 H C -0.724 174.730 175.328 0.210 0.000 1.136 760 H CA -0.872 55.303 56.048 0.212 0.000 1.178 760 H CB 1.636 31.482 29.762 0.141 0.000 1.718 760 H HN 0.085 nan 8.280 nan 0.000 0.540 761 T N 4.091 118.795 114.554 0.250 0.000 2.729 761 T HA 0.333 4.684 4.350 0.002 0.000 0.296 761 T C 0.682 175.454 174.700 0.119 0.000 0.928 761 T CA -0.528 61.671 62.100 0.164 0.000 1.045 761 T CB 0.020 68.945 68.868 0.095 0.000 0.902 761 T HN 0.180 nan 8.240 nan 0.000 0.500 762 L N 2.894 124.173 121.223 0.093 0.000 2.296 762 L HA 0.701 5.042 4.340 0.002 0.000 0.286 762 L C 0.294 177.163 176.870 -0.001 0.000 1.023 762 L CA -1.093 53.755 54.840 0.014 0.000 0.812 762 L CB 1.313 43.343 42.059 -0.047 0.000 1.223 762 L HN 0.620 nan 8.230 nan 0.000 0.421 763 A N 5.460 128.269 122.820 -0.018 0.000 2.271 763 A HA 0.740 5.061 4.320 0.002 0.000 0.317 763 A C -0.482 177.173 177.584 0.119 0.000 1.245 763 A CA -0.384 51.661 52.037 0.014 0.000 0.857 763 A CB 0.350 19.260 19.000 -0.151 0.000 1.175 763 A HN 0.700 nan 8.150 nan 0.000 0.512 764 I N 4.992 125.666 120.570 0.174 0.000 2.371 764 I HA 0.277 4.448 4.170 0.002 0.000 0.282 764 I C -2.230 173.946 176.117 0.098 0.000 1.031 764 I CA -2.242 59.112 61.300 0.090 0.000 1.180 764 I CB 1.883 39.863 38.000 -0.032 0.000 1.336 764 I HN 0.411 nan 8.210 nan 0.000 0.467 765 P HA 0.061 nan 4.420 nan 0.000 0.267 765 P C 0.671 177.827 177.300 -0.239 0.000 1.205 765 P CA 0.061 62.944 63.100 -0.362 0.000 0.765 765 P CB 1.031 32.581 31.700 -0.250 0.000 0.828 766 L N 2.123 123.183 121.223 -0.273 0.000 2.313 766 L HA -0.025 4.316 4.340 0.002 0.000 0.214 766 L C 0.576 177.140 176.870 -0.510 0.000 1.119 766 L CA 1.116 55.774 54.840 -0.303 0.000 0.809 766 L CB -0.553 41.370 42.059 -0.227 0.000 0.933 766 L HN 0.500 nan 8.230 nan 0.000 0.449 767 H N -2.264 116.736 119.070 -0.116 0.000 2.609 767 H HA 0.318 4.876 4.556 0.002 0.000 0.344 767 H C -0.427 174.859 175.328 -0.070 0.000 1.040 767 H CA -0.793 55.210 56.048 -0.075 0.000 1.216 767 H CB 1.401 31.126 29.762 -0.062 0.000 1.529 767 H HN -0.042 nan 8.280 nan 0.000 0.519 777 P HA 0.165 nan 4.420 nan 0.000 0.268 777 P C -0.706 176.551 177.300 -0.071 0.000 1.204 777 P CA 0.180 63.239 63.100 -0.068 0.000 0.768 777 P CB 0.410 32.075 31.700 -0.058 0.000 0.842 778 I N 2.644 123.132 120.570 -0.137 0.000 2.395 778 I HA 0.106 4.277 4.170 0.002 0.000 0.289 778 I C 1.364 177.466 176.117 -0.025 0.000 1.023 778 I CA 0.294 61.541 61.300 -0.088 0.000 1.350 778 I CB 0.671 38.601 38.000 -0.117 0.000 1.409 778 I HN 0.361 nan 8.210 nan 0.000 0.507 779 T N 3.113 117.724 114.554 0.094 0.000 3.045 779 T HA 0.076 4.427 4.350 0.002 0.000 0.239 779 T C 0.145 174.985 174.700 0.233 0.000 1.008 779 T CA 0.504 62.701 62.100 0.161 0.000 1.143 779 T CB 0.231 69.151 68.868 0.086 0.000 0.894 779 T HN 0.462 nan 8.240 nan 0.000 0.451 780 D N 1.137 121.633 120.400 0.161 0.000 2.392 780 D HA 0.592 5.234 4.640 0.002 0.000 0.228 780 D C 0.696 177.067 176.300 0.118 0.000 1.074 780 D CA -0.251 53.813 54.000 0.106 0.000 0.838 780 D CB 1.546 42.387 40.800 0.068 0.000 1.067 780 D HN 0.172 nan 8.370 nan 0.000 0.511 781 A N 2.901 125.761 122.820 0.066 0.000 1.908 781 A HA 0.002 4.323 4.320 0.002 0.000 0.218 781 A C 0.797 178.398 177.584 0.028 0.000 1.181 781 A CA 1.289 53.358 52.037 0.053 0.000 0.627 781 A CB -0.384 18.545 19.000 -0.118 0.000 0.818 781 A HN 0.578 nan 8.150 nan 0.000 0.445 782 L N -4.807 116.424 121.223 0.015 0.000 2.424 782 L HA 0.810 5.152 4.340 0.002 0.000 0.258 782 L C -0.658 176.251 176.870 0.065 0.000 0.995 782 L CA -0.938 53.931 54.840 0.048 0.000 0.821 782 L CB 1.989 44.088 42.059 0.067 0.000 1.383 782 L HN 0.138 nan 8.230 nan 0.000 0.410 783 R N 2.483 123.034 120.500 0.085 0.000 2.533 783 R HA 0.760 5.102 4.340 0.002 0.000 0.288 783 R C -1.981 174.397 176.300 0.130 0.000 1.039 783 R CA -0.543 55.616 56.100 0.097 0.000 0.909 783 R CB 1.600 31.947 30.300 0.078 0.000 1.195 783 R HN 0.906 nan 8.270 nan 0.000 0.438 784 I N 3.329 123.997 120.570 0.164 0.000 2.389 784 I HA 0.324 4.495 4.170 0.002 0.000 0.288 784 I C -0.495 175.701 176.117 0.131 0.000 0.999 784 I CA -0.632 60.761 61.300 0.155 0.000 1.129 784 I CB 2.435 40.555 38.000 0.199 0.000 1.288 784 I HN 0.524 nan 8.210 nan 0.000 0.444 785 T N 4.067 118.597 114.554 -0.041 0.000 2.824 785 T HA 0.626 4.977 4.350 0.002 0.000 0.282 785 T C -0.504 173.994 174.700 -0.335 0.000 0.993 785 T CA -0.616 61.453 62.100 -0.051 0.000 0.967 785 T CB 1.791 70.661 68.868 0.004 0.000 0.960 785 T HN 0.603 nan 8.240 nan 0.000 0.441 786 S N 1.162 116.629 115.700 -0.389 0.000 2.636 786 S HA 0.330 4.801 4.470 0.002 0.000 0.266 786 S C -0.473 174.002 174.600 -0.209 0.000 1.147 786 S CA -0.556 57.326 58.200 -0.531 0.000 0.815 786 S CB 1.589 64.158 63.200 -1.051 0.000 1.119 786 S HN 0.708 nan 8.310 nan 0.000 0.470 787 Q N 0.579 120.286 119.800 -0.156 0.000 2.353 787 Q HA 0.386 4.727 4.340 0.002 0.000 0.240 787 Q C -0.275 175.749 176.000 0.039 0.000 0.868 787 Q CA -0.044 55.761 55.803 0.004 0.000 0.944 787 Q CB 0.572 29.298 28.738 -0.019 0.000 1.104 787 Q HN 0.482 nan 8.270 nan 0.000 0.531 788 N N 0.483 119.146 118.700 -0.060 0.000 2.578 788 N HA 0.367 5.108 4.740 0.002 0.000 0.282 788 N C -2.296 173.156 175.510 -0.097 0.000 1.119 788 N CA -0.148 52.898 53.050 -0.007 0.000 0.948 788 N CB 1.925 40.400 38.487 -0.021 0.000 1.546 788 N HN 0.044 nan 8.380 nan 0.000 0.525 789 L N 1.855 123.078 121.223 -0.001 0.000 2.765 789 L HA 0.500 4.842 4.340 0.002 0.000 0.254 789 L C -1.866 175.100 176.870 0.160 0.000 0.939 789 L CA -0.212 54.571 54.840 -0.095 0.000 0.949 789 L CB 1.808 43.540 42.059 -0.546 0.000 1.521 789 L HN 0.395 nan 8.230 nan 0.000 0.434 790 S N 3.805 119.565 115.700 0.100 0.000 2.614 790 S HA 0.951 5.422 4.470 0.002 0.000 0.288 790 S C -1.377 173.300 174.600 0.128 0.000 1.137 790 S CA -0.348 57.952 58.200 0.166 0.000 0.992 790 S CB 0.849 64.098 63.200 0.082 0.000 1.026 790 S HN 1.134 nan 8.310 nan 0.000 0.486 791 L N 2.013 123.364 121.223 0.213 0.000 2.630 791 L HA 1.117 5.458 4.340 0.002 0.000 0.258 791 L C -0.872 176.087 176.870 0.148 0.000 1.072 791 L CA -1.004 53.923 54.840 0.144 0.000 0.885 791 L CB 1.000 43.192 42.059 0.222 0.000 1.502 791 L HN 0.695 nan 8.230 nan 0.000 0.406 792 A N 0.490 123.320 122.820 0.017 0.000 2.498 792 A HA 0.958 5.279 4.320 0.002 0.000 0.298 792 A C -1.203 176.508 177.584 0.213 0.000 1.075 792 A CA -0.486 51.593 52.037 0.072 0.000 0.714 792 A CB 1.396 20.363 19.000 -0.056 0.000 1.299 792 A HN 0.743 nan 8.150 nan 0.000 0.407 793 I N 0.356 121.203 120.570 0.462 0.000 2.647 793 I HA 0.732 4.904 4.170 0.002 0.000 0.295 793 I C 0.146 176.649 176.117 0.644 0.000 1.078 793 I CA -0.412 61.230 61.300 0.570 0.000 1.048 793 I CB 2.343 40.645 38.000 0.505 0.000 1.239 793 I HN 0.921 nan 8.210 nan 0.000 0.421 794 A N 2.776 125.957 122.820 0.602 0.000 2.609 794 A HA 0.683 5.004 4.320 0.002 0.000 0.291 794 A C -1.282 176.519 177.584 0.361 0.000 1.096 794 A CA -0.484 51.836 52.037 0.472 0.000 0.684 794 A CB 1.193 20.267 19.000 0.124 0.000 1.282 794 A HN 0.744 nan 8.150 nan 0.000 0.412 795 D N -0.416 120.157 120.400 0.287 0.000 2.746 795 D HA -0.116 4.525 4.640 0.002 0.000 0.241 795 D C -0.365 176.027 176.300 0.152 0.000 1.140 795 D CA 1.221 55.299 54.000 0.129 0.000 0.707 795 D CB -1.512 39.322 40.800 0.056 0.000 1.034 795 D HN 0.567 nan 8.370 nan 0.000 0.423 796 V N -0.058 119.982 119.914 0.210 0.000 2.406 796 V HA 0.771 4.892 4.120 0.002 0.000 0.272 796 V C 0.756 176.882 176.094 0.053 0.000 1.043 796 V CA 0.077 62.470 62.300 0.155 0.000 0.915 796 V CB 1.529 33.471 31.823 0.198 0.000 0.988 796 V HN 0.498 nan 8.190 nan 0.000 0.466 797 A N 5.114 127.944 122.820 0.017 0.000 2.574 797 A HA 0.801 5.122 4.320 0.002 0.000 0.297 797 A C -1.113 176.424 177.584 -0.078 0.000 1.062 797 A CA -0.701 51.314 52.037 -0.037 0.000 0.686 797 A CB 1.250 20.233 19.000 -0.028 0.000 1.285 797 A HN 0.708 nan 8.150 nan 0.000 0.403 798 L N 1.255 122.359 121.223 -0.198 0.000 2.349 798 L HA 0.614 4.955 4.340 0.002 0.000 0.275 798 L C 0.619 177.269 176.870 -0.367 0.000 1.115 798 L CA 0.053 54.593 54.840 -0.500 0.000 0.820 798 L CB 1.459 42.827 42.059 -1.153 0.000 1.135 798 L HN 0.792 nan 8.230 nan 0.000 0.445 799 T N 2.358 116.869 114.554 -0.073 0.000 2.900 799 T HA 0.438 4.789 4.350 0.002 0.000 0.303 799 T C 0.677 175.678 174.700 0.501 0.000 1.142 799 T CA -0.669 61.595 62.100 0.274 0.000 1.007 799 T CB 1.307 70.265 68.868 0.150 0.000 1.156 799 T HN 0.520 nan 8.240 nan 0.000 0.490 800 I N 0.732 121.580 120.570 0.463 0.000 3.427 800 I HA 0.418 4.589 4.170 0.002 0.000 0.288 800 I C 0.331 176.638 176.117 0.318 0.000 1.249 800 I CA -0.074 61.455 61.300 0.382 0.000 1.421 800 I CB -0.109 38.012 38.000 0.202 0.000 1.086 800 I HN 0.399 nan 8.210 nan 0.000 0.448 801 K N 1.989 122.501 120.400 0.186 0.000 2.541 801 K HA 0.586 4.907 4.320 0.002 0.000 0.250 801 K C -3.031 173.498 176.600 -0.118 0.000 0.950 801 K CA -1.890 54.410 56.287 0.022 0.000 0.805 801 K CB 1.401 33.919 32.500 0.030 0.000 1.166 801 K HN -0.207 nan 8.250 nan 0.000 0.430 802 P HA -0.092 nan 4.420 nan 0.000 0.265 802 P C -0.185 177.018 177.300 -0.163 0.000 1.193 802 P CA 0.010 62.893 63.100 -0.361 0.000 0.765 802 P CB 0.833 32.186 31.700 -0.578 0.000 0.823 803 S N 1.793 117.435 115.700 -0.097 0.000 2.569 803 S HA -0.025 4.447 4.470 0.002 0.000 0.274 803 S C 0.925 175.497 174.600 -0.048 0.000 1.353 803 S CA -0.030 58.141 58.200 -0.049 0.000 1.023 803 S CB 0.169 63.355 63.200 -0.023 0.000 0.876 803 S HN 0.349 nan 8.310 nan 0.000 0.540 804 D N 1.389 121.772 120.400 -0.027 0.000 2.123 804 D HA -0.123 4.518 4.640 0.002 0.000 0.196 804 D C 1.540 177.834 176.300 -0.010 0.000 0.992 804 D CA 1.811 55.800 54.000 -0.019 0.000 0.833 804 D CB -0.488 40.307 40.800 -0.009 0.000 0.954 804 D HN 0.893 nan 8.370 nan 0.000 0.455 805 D N 0.370 120.770 120.400 -0.000 0.000 2.363 805 D HA -0.075 4.567 4.640 0.002 0.000 0.220 805 D C 0.359 176.675 176.300 0.028 0.000 0.994 805 D CA 0.068 54.078 54.000 0.018 0.000 0.890 805 D CB -0.487 40.328 40.800 0.024 0.000 0.906 805 D HN 0.108 nan 8.370 nan 0.000 0.530 806 S N 0.022 115.724 115.700 0.003 0.000 2.592 806 S HA 0.377 4.848 4.470 0.002 0.000 0.271 806 S C 0.270 174.869 174.600 -0.001 0.000 1.326 806 S CA -0.854 57.347 58.200 0.001 0.000 1.024 806 S CB 0.885 64.059 63.200 -0.044 0.000 0.921 806 S HN 0.172 nan 8.310 nan 0.000 0.527 807 I N 2.226 122.801 120.570 0.009 0.000 2.339 807 I HA 0.260 4.431 4.170 0.002 0.000 0.290 807 I C 0.347 176.449 176.117 -0.025 0.000 0.994 807 I CA -0.447 60.850 61.300 -0.005 0.000 1.191 807 I CB 1.746 39.745 38.000 -0.001 0.000 1.343 807 I HN 0.687 nan 8.210 nan 0.000 0.458 808 S N 7.187 122.876 115.700 -0.018 0.000 2.474 808 S HA 0.390 4.861 4.470 0.002 0.000 0.276 808 S C 0.067 174.655 174.600 -0.019 0.000 1.227 808 S CA -0.648 57.555 58.200 0.004 0.000 1.050 808 S CB 0.259 63.489 63.200 0.052 0.000 0.939 808 S HN 0.476 nan 8.310 nan 0.000 0.490 809 L N 6.473 127.660 121.223 -0.061 0.000 2.384 809 L HA 0.184 4.525 4.340 0.002 0.000 0.258 809 L C 1.272 178.112 176.870 -0.051 0.000 1.266 809 L CA -0.630 54.138 54.840 -0.119 0.000 1.162 809 L CB -1.020 40.863 42.059 -0.294 0.000 1.375 809 L HN 0.736 nan 8.230 nan 0.000 0.420 810 T N -2.246 112.302 114.554 -0.010 0.000 2.802 810 T HA 0.133 4.484 4.350 0.002 0.000 0.305 810 T C 0.572 175.269 174.700 -0.005 0.000 1.053 810 T CA -0.830 61.276 62.100 0.011 0.000 1.058 810 T CB 0.781 69.664 68.868 0.025 0.000 0.988 810 T HN 0.353 nan 8.240 nan 0.000 0.539 811 c N 2.125 120.725 118.600 -0.001 0.000 2.676 811 c HA 0.589 5.160 4.570 0.002 0.000 0.416 811 c C 1.484 175.576 174.090 0.004 0.000 1.299 811 c CA -0.611 55.715 56.329 -0.004 0.000 2.048 811 c CB -0.993 41.515 42.510 -0.003 0.000 2.713 811 c HN 1.097 nan 8.230 nan 0.000 0.624 812 A N 3.355 126.178 122.820 0.006 0.000 2.425 812 A HA 0.351 4.672 4.320 0.002 0.000 0.249 812 A C 0.286 177.876 177.584 0.011 0.000 1.084 812 A CA 0.047 52.091 52.037 0.011 0.000 0.781 812 A CB 0.223 19.232 19.000 0.015 0.000 1.019 812 A HN 0.931 nan 8.150 nan 0.000 0.490 813 K N 0.000 120.407 120.400 0.011 0.000 2.780 813 K HA 0.000 4.321 4.320 0.002 0.000 0.191 813 K CA 0.000 56.293 56.287 0.010 0.000 0.838 813 K CB 0.000 32.506 32.500 0.010 0.000 1.064 813 K HN 0.000 nan 8.250 nan 0.000 0.543