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_B DATA FIRST_RESID 634 DATA SEQUENCE SHPLFVRSLA KNMTWQLADT STQKVLASGA SATSGDKQSL LMQSVNLSYQ DATA SEQUENCE EDGRGFNWRA QAALSLSYLE PTPLDSKFST GYLELKMRID KAPEQGANLQ DATA SEQUENCE VMcSESNcLR DIDFSSFSQL MADKSWHTLA IPLHcXXXXX XXQPITDALR DATA SEQUENCE ITSQNLSLAI ADVALTIKPS DDSISLTcAK 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 634 S HA 0.000 nan 4.470 nan 0.000 0.327 634 S C 0.000 174.810 174.600 0.350 0.000 1.055 634 S CA 0.000 58.395 58.200 0.324 0.000 1.107 634 S CB 0.000 63.287 63.200 0.146 0.000 0.593 635 H N 1.836 120.978 119.070 0.120 0.000 2.887 635 H HA 0.624 5.180 4.556 -0.000 0.000 0.300 635 H C -2.901 172.417 175.328 -0.018 0.000 1.038 635 H CA -1.400 54.695 56.048 0.078 0.000 1.352 635 H CB 1.588 31.420 29.762 0.116 0.000 1.473 635 H HN 0.513 nan 8.280 nan 0.000 0.503 636 P HA 0.019 nan 4.420 nan 0.000 0.271 636 P C 0.130 177.243 177.300 -0.311 0.000 1.216 636 P CA -0.014 62.935 63.100 -0.253 0.000 0.776 636 P CB 1.881 33.461 31.700 -0.200 0.000 0.881 637 L N 1.127 122.262 121.223 -0.146 0.000 2.600 637 L HA 0.347 4.687 4.340 -0.000 0.000 0.213 637 L C 0.513 177.363 176.870 -0.034 0.000 1.045 637 L CA 0.447 55.218 54.840 -0.115 0.000 0.863 637 L CB 0.242 42.241 42.059 -0.101 0.000 1.189 637 L HN 0.248 nan 8.230 nan 0.000 0.484 638 F N 1.313 121.185 119.950 -0.130 0.000 3.034 638 F HA 0.489 5.016 4.527 0.000 0.000 0.371 638 F C -1.301 174.507 175.800 0.013 0.000 1.233 638 F CA -0.700 57.265 58.000 -0.058 0.000 1.134 638 F CB 1.158 40.149 39.000 -0.015 0.000 1.495 638 F HN -0.398 nan 8.300 nan 0.000 0.563 639 V N 7.489 127.126 119.914 -0.463 0.000 2.327 639 V HA 0.422 4.542 4.120 -0.000 0.000 0.272 639 V C 0.532 176.315 176.094 -0.518 0.000 1.019 639 V CA -0.490 61.581 62.300 -0.383 0.000 0.814 639 V CB 0.899 32.609 31.823 -0.188 0.000 1.040 639 V HN 0.873 nan 8.190 nan 0.000 0.440 640 R N 1.044 121.126 120.500 -0.698 0.000 3.928 640 R HA -0.182 4.158 4.340 -0.000 0.000 0.417 640 R C 0.701 176.638 176.300 -0.605 0.000 0.647 640 R CA 1.581 57.358 56.100 -0.537 0.000 1.610 640 R CB -1.166 28.927 30.300 -0.344 0.000 2.164 640 R HN 0.643 nan 8.270 nan 0.000 0.406 641 S N -0.519 114.756 115.700 -0.709 0.000 2.556 641 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 641 S C -0.761 173.729 174.600 -0.184 0.000 1.135 641 S CA -0.813 57.210 58.200 -0.294 0.000 0.858 641 S CB 1.546 64.662 63.200 -0.140 0.000 1.114 641 S HN 0.225 nan 8.310 nan 0.000 0.468 642 L N 3.322 124.662 121.223 0.196 0.000 2.455 642 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 642 L C 1.087 177.954 176.870 -0.005 0.000 1.174 642 L CA -0.293 54.639 54.840 0.153 0.000 0.869 642 L CB 0.429 42.531 42.059 0.072 0.000 1.130 642 L HN 0.847 nan 8.230 nan 0.000 0.474 643 A N 4.260 127.048 122.820 -0.054 0.000 2.492 643 A HA 0.037 4.357 4.320 -0.000 0.000 0.236 643 A C 1.425 178.995 177.584 -0.023 0.000 1.078 643 A CA 0.079 52.077 52.037 -0.065 0.000 0.773 643 A CB 0.214 19.153 19.000 -0.102 0.000 1.023 643 A HN 0.958 nan 8.150 nan 0.000 0.504 644 K N 0.626 121.028 120.400 0.005 0.000 2.013 644 K HA -0.277 4.043 4.320 -0.000 0.000 0.225 644 K C 1.114 177.734 176.600 0.033 0.000 1.056 644 K CA 2.494 58.796 56.287 0.025 0.000 0.971 644 K CB -0.281 32.245 32.500 0.042 0.000 0.731 644 K HN 0.756 nan 8.250 nan 0.000 0.450 645 N N 0.168 118.907 118.700 0.066 0.000 2.413 645 N HA 0.005 4.745 4.740 -0.000 0.000 0.207 645 N C -0.761 174.779 175.510 0.051 0.000 1.206 645 N CA 0.142 53.247 53.050 0.091 0.000 0.832 645 N CB 0.126 38.713 38.487 0.167 0.000 1.037 645 N HN 0.157 nan 8.380 nan 0.000 0.467 646 M N -0.925 118.652 119.600 -0.038 0.000 2.598 646 M HA 0.409 4.889 4.480 -0.000 0.000 0.317 646 M C -0.041 176.160 176.300 -0.166 0.000 1.179 646 M CA -0.578 54.622 55.300 -0.165 0.000 0.936 646 M CB 1.071 33.520 32.600 -0.252 0.000 1.713 646 M HN -0.120 nan 8.290 nan 0.000 0.460 647 T N 0.389 114.801 114.554 -0.236 0.000 2.868 647 T HA 0.625 4.975 4.350 -0.000 0.000 0.306 647 T C -1.966 172.557 174.700 -0.294 0.000 1.224 647 T CA -0.446 61.539 62.100 -0.192 0.000 1.012 647 T CB 0.941 69.783 68.868 -0.043 0.000 1.221 647 T HN 0.555 nan 8.240 nan 0.000 0.499 648 W N 2.121 123.408 121.300 -0.023 0.000 2.251 648 W HA 0.585 5.245 4.660 -0.000 0.000 0.329 648 W C 0.476 176.974 176.519 -0.035 0.000 1.234 648 W CA -0.518 56.803 57.345 -0.041 0.000 1.228 648 W CB 0.648 30.110 29.460 0.004 0.000 1.135 648 W HN 0.437 nan 8.180 nan 0.000 0.576 649 Q N 2.448 122.367 119.800 0.197 0.000 2.304 649 Q HA 0.416 4.756 4.340 -0.000 0.000 0.270 649 Q C -1.429 174.602 176.000 0.053 0.000 1.035 649 Q CA -1.164 54.697 55.803 0.096 0.000 0.781 649 Q CB 2.107 30.876 28.738 0.051 0.000 1.261 649 Q HN 0.231 nan 8.270 nan 0.000 0.444 650 L N 2.028 123.266 121.223 0.025 0.000 2.294 650 L HA 0.608 4.948 4.340 -0.000 0.000 0.283 650 L C -0.461 176.394 176.870 -0.024 0.000 1.015 650 L CA -0.137 54.681 54.840 -0.037 0.000 0.831 650 L CB 1.631 43.658 42.059 -0.053 0.000 1.217 650 L HN 0.699 nan 8.230 nan 0.000 0.420 651 A N 2.340 125.149 122.820 -0.020 0.000 2.431 651 A HA 0.636 4.956 4.320 -0.000 0.000 0.318 651 A C -0.412 177.176 177.584 0.007 0.000 1.330 651 A CA -0.691 51.348 52.037 0.003 0.000 0.804 651 A CB -0.078 18.935 19.000 0.021 0.000 1.135 651 A HN 0.679 nan 8.150 nan 0.000 0.483 652 D N 0.854 121.252 120.400 -0.002 0.000 2.507 652 D HA 0.281 4.920 4.640 -0.000 0.000 0.280 652 D C 1.213 177.523 176.300 0.016 0.000 1.219 652 D CA 0.436 54.441 54.000 0.009 0.000 1.085 652 D CB -0.114 40.682 40.800 -0.007 0.000 1.134 652 D HN 0.253 nan 8.370 nan 0.000 0.583 653 T N -3.485 111.080 114.554 0.018 0.000 3.148 653 T HA 0.123 4.473 4.350 -0.000 0.000 0.253 653 T C 0.969 175.675 174.700 0.011 0.000 1.134 653 T CA 0.139 62.249 62.100 0.016 0.000 1.051 653 T CB -0.885 67.993 68.868 0.017 0.000 0.959 653 T HN 0.480 nan 8.240 nan 0.000 0.525 654 S N 1.646 117.350 115.700 0.007 0.000 2.661 654 S HA 0.274 4.744 4.470 -0.000 0.000 0.265 654 S C 1.314 175.918 174.600 0.006 0.000 1.225 654 S CA 0.013 58.216 58.200 0.005 0.000 0.986 654 S CB 0.754 63.954 63.200 0.002 0.000 1.008 654 S HN 0.437 nan 8.310 nan 0.000 0.565 655 T N -1.941 112.616 114.554 0.005 0.000 3.219 655 T HA 0.253 4.603 4.350 -0.000 0.000 0.249 655 T C 0.116 174.820 174.700 0.006 0.000 1.099 655 T CA -0.138 61.966 62.100 0.006 0.000 0.988 655 T CB -0.609 68.263 68.868 0.006 0.000 0.999 655 T HN 0.640 nan 8.240 nan 0.000 0.550 656 Q N 1.054 120.857 119.800 0.005 0.000 2.325 656 Q HA 0.462 4.802 4.340 -0.000 0.000 0.270 656 Q C -0.969 175.034 176.000 0.005 0.000 1.020 656 Q CA -0.639 55.168 55.803 0.005 0.000 0.785 656 Q CB 2.493 31.233 28.738 0.003 0.000 1.259 656 Q HN 0.256 nan 8.270 nan 0.000 0.452 657 K N 2.072 122.478 120.400 0.009 0.000 2.185 657 K HA 0.521 4.841 4.320 -0.000 0.000 0.269 657 K C -1.166 175.443 176.600 0.015 0.000 0.987 657 K CA -0.524 55.770 56.287 0.011 0.000 0.865 657 K CB 1.237 33.746 32.500 0.016 0.000 1.090 657 K HN 0.338 nan 8.250 nan 0.000 0.450 658 V N 5.457 125.380 119.914 0.015 0.000 2.398 658 V HA 0.309 4.429 4.120 -0.000 0.000 0.286 658 V C -0.750 175.370 176.094 0.042 0.000 1.026 658 V CA -0.990 61.324 62.300 0.023 0.000 0.868 658 V CB 1.284 33.114 31.823 0.013 0.000 0.982 658 V HN 0.626 nan 8.190 nan 0.000 0.443 659 L N 4.882 126.134 121.223 0.048 0.000 2.265 659 L HA 0.762 5.102 4.340 -0.000 0.000 0.289 659 L C 0.364 177.287 176.870 0.087 0.000 1.033 659 L CA -0.095 54.785 54.840 0.067 0.000 0.814 659 L CB 1.205 43.293 42.059 0.048 0.000 1.203 659 L HN 0.776 nan 8.230 nan 0.000 0.423 660 A N 1.954 124.861 122.820 0.145 0.000 2.343 660 A HA 0.649 4.968 4.320 -0.000 0.000 0.316 660 A C 0.376 178.105 177.584 0.242 0.000 1.104 660 A CA -0.090 52.050 52.037 0.172 0.000 0.768 660 A CB 1.167 20.268 19.000 0.169 0.000 1.213 660 A HN 0.720 nan 8.150 nan 0.000 0.456 661 S N 1.367 117.175 115.700 0.181 0.000 2.559 661 S HA 0.450 4.920 4.470 -0.000 0.000 0.226 661 S C 0.829 175.553 174.600 0.206 0.000 1.000 661 S CA 0.337 58.647 58.200 0.184 0.000 0.948 661 S CB 0.122 63.385 63.200 0.105 0.000 0.870 661 S HN 1.221 nan 8.310 nan 0.000 0.497 662 G N 0.748 109.659 108.800 0.184 0.000 3.122 662 G HA2 0.667 4.627 3.960 -0.000 0.000 0.180 662 G HA3 0.667 4.627 3.960 -0.000 0.000 0.180 662 G C 0.819 175.786 174.900 0.111 0.000 1.279 662 G CA -0.192 44.987 45.100 0.133 0.000 0.987 662 G HN 0.350 nan 8.290 nan 0.000 0.589 663 A N -1.212 121.637 122.820 0.048 0.000 1.975 663 A HA 0.515 4.835 4.320 -0.000 0.000 0.215 663 A C 1.138 178.667 177.584 -0.091 0.000 1.170 663 A CA 1.327 53.362 52.037 -0.003 0.000 0.656 663 A CB -0.127 18.875 19.000 0.003 0.000 0.821 663 A HN 0.518 nan 8.150 nan 0.000 0.449 664 S N -2.115 113.541 115.700 -0.072 0.000 2.564 664 S HA 0.774 5.243 4.470 -0.000 0.000 0.274 664 S C -0.671 173.882 174.600 -0.077 0.000 1.124 664 S CA 0.029 58.165 58.200 -0.107 0.000 0.869 664 S CB 1.978 65.134 63.200 -0.075 0.000 1.105 664 S HN 1.222 nan 8.310 nan 0.000 0.472 665 A N 1.267 124.029 122.820 -0.096 0.000 2.599 665 A HA 0.802 5.122 4.320 -0.000 0.000 0.294 665 A C -1.037 176.504 177.584 -0.071 0.000 1.055 665 A CA -0.737 51.267 52.037 -0.056 0.000 0.683 665 A CB 1.302 20.288 19.000 -0.024 0.000 1.278 665 A HN 0.581 nan 8.150 nan 0.000 0.412 666 T N 1.550 116.072 114.554 -0.052 0.000 2.893 666 T HA 0.673 5.023 4.350 -0.000 0.000 0.291 666 T C 0.543 175.213 174.700 -0.050 0.000 1.028 666 T CA 0.116 62.179 62.100 -0.061 0.000 0.995 666 T CB 1.520 70.358 68.868 -0.051 0.000 1.051 666 T HN 1.394 nan 8.240 nan 0.000 0.470 667 S N 1.054 116.715 115.700 -0.064 0.000 2.596 667 S HA 0.344 4.814 4.470 -0.000 0.000 0.260 667 S C 1.787 176.368 174.600 -0.032 0.000 1.336 667 S CA -0.124 58.045 58.200 -0.052 0.000 0.993 667 S CB 0.303 63.459 63.200 -0.072 0.000 0.923 667 S HN 0.930 nan 8.310 nan 0.000 0.567 668 G N 0.547 109.335 108.800 -0.020 0.000 2.443 668 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 668 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 668 G C 0.854 175.748 174.900 -0.011 0.000 1.131 668 G CA 0.856 45.949 45.100 -0.011 0.000 0.775 668 G HN 0.932 nan 8.290 nan 0.000 0.547 669 D N -0.414 119.978 120.400 -0.013 0.000 2.349 669 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 669 D C 1.196 177.488 176.300 -0.013 0.000 1.029 669 D CA 0.061 54.055 54.000 -0.010 0.000 0.879 669 D CB -0.222 40.574 40.800 -0.006 0.000 0.906 669 D HN 0.377 nan 8.370 nan 0.000 0.528 670 K N -1.799 118.589 120.400 -0.019 0.000 3.547 670 K HA -0.274 4.046 4.320 -0.000 0.000 0.309 670 K C 0.938 177.523 176.600 -0.026 0.000 1.324 670 K CA 1.496 57.770 56.287 -0.022 0.000 0.988 670 K CB -1.583 30.908 32.500 -0.016 0.000 1.261 670 K HN 0.331 nan 8.250 nan 0.000 0.444 671 Q N -1.724 118.060 119.800 -0.027 0.000 2.427 671 Q HA 0.177 4.517 4.340 -0.000 0.000 0.249 671 Q C 1.264 177.245 176.000 -0.032 0.000 0.783 671 Q CA 0.312 56.100 55.803 -0.026 0.000 0.978 671 Q CB 0.619 29.349 28.738 -0.013 0.000 1.273 671 Q HN 0.170 nan 8.270 nan 0.000 0.524 672 S N 0.823 116.504 115.700 -0.032 0.000 2.382 672 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 672 S C 0.376 174.926 174.600 -0.084 0.000 1.027 672 S CA 0.906 59.091 58.200 -0.025 0.000 0.991 672 S CB 0.085 63.280 63.200 -0.008 0.000 0.823 672 S HN 0.195 nan 8.310 nan 0.000 0.469 673 L N 0.945 122.077 121.223 -0.152 0.000 2.464 673 L HA 0.616 4.956 4.340 -0.000 0.000 0.266 673 L C -1.605 175.132 176.870 -0.222 0.000 0.965 673 L CA -0.407 54.248 54.840 -0.309 0.000 0.833 673 L CB 1.930 43.698 42.059 -0.484 0.000 1.296 673 L HN 0.027 nan 8.230 nan 0.000 0.405 674 L N 5.641 126.726 121.223 -0.229 0.000 2.410 674 L HA 0.598 4.938 4.340 -0.000 0.000 0.270 674 L C -1.419 175.331 176.870 -0.200 0.000 0.983 674 L CA -0.484 54.255 54.840 -0.168 0.000 0.822 674 L CB 2.016 43.997 42.059 -0.130 0.000 1.285 674 L HN 0.950 nan 8.230 nan 0.000 0.409 675 M N 5.554 125.020 119.600 -0.223 0.000 2.336 675 M HA 0.475 4.955 4.480 -0.000 0.000 0.342 675 M C -0.979 175.088 176.300 -0.389 0.000 1.128 675 M CA -0.280 54.749 55.300 -0.450 0.000 1.016 675 M CB 1.576 33.925 32.600 -0.418 0.000 1.665 675 M HN 0.759 nan 8.290 nan 0.000 0.445 676 Q N 2.296 121.812 119.800 -0.472 0.000 2.553 676 Q HA 0.656 4.996 4.340 -0.000 0.000 0.293 676 Q C -1.426 174.390 176.000 -0.306 0.000 1.038 676 Q CA -1.106 54.518 55.803 -0.299 0.000 0.777 676 Q CB 1.636 30.257 28.738 -0.194 0.000 1.487 676 Q HN 0.726 nan 8.270 nan 0.000 0.426 677 S N 0.007 115.607 115.700 -0.167 0.000 2.616 677 S HA 0.735 5.205 4.470 -0.000 0.000 0.277 677 S C 0.215 174.788 174.600 -0.044 0.000 1.234 677 S CA -0.144 57.996 58.200 -0.099 0.000 1.028 677 S CB 1.329 64.515 63.200 -0.023 0.000 0.988 677 S HN 0.994 nan 8.310 nan 0.000 0.522 678 V N -0.681 119.245 119.914 0.020 0.000 3.130 678 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 678 V C -1.420 174.745 176.094 0.119 0.000 1.158 678 V CA -1.270 61.081 62.300 0.085 0.000 1.029 678 V CB 1.953 33.868 31.823 0.154 0.000 1.057 678 V HN 0.887 nan 8.190 nan 0.000 0.436 679 N N 1.947 120.718 118.700 0.118 0.000 2.424 679 N HA 0.565 5.305 4.740 -0.000 0.000 0.271 679 N C -0.119 175.411 175.510 0.034 0.000 0.985 679 N CA -0.401 52.692 53.050 0.071 0.000 0.921 679 N CB 2.226 40.741 38.487 0.047 0.000 1.149 679 N HN 0.782 nan 8.380 nan 0.000 0.492 680 L N 1.679 122.847 121.223 -0.092 0.000 2.738 680 L HA 0.333 4.673 4.340 -0.000 0.000 0.178 680 L C 1.482 178.178 176.870 -0.291 0.000 1.281 680 L CA 1.329 55.968 54.840 -0.334 0.000 0.864 680 L CB -0.628 41.025 42.059 -0.677 0.000 1.224 680 L HN 0.401 nan 8.230 nan 0.000 0.520 681 S N -1.762 113.765 115.700 -0.287 0.000 2.503 681 S HA 0.291 4.761 4.470 -0.000 0.000 0.215 681 S C -0.547 173.575 174.600 -0.796 0.000 1.003 681 S CA -0.042 57.856 58.200 -0.504 0.000 0.910 681 S CB 0.169 63.069 63.200 -0.501 0.000 0.790 681 S HN 0.358 nan 8.310 nan 0.000 0.514 682 Y N 0.374 120.626 120.300 -0.079 0.000 2.818 682 Y HA 0.481 5.031 4.550 -0.000 0.000 0.322 682 Y C -0.303 175.578 175.900 -0.032 0.000 1.323 682 Y CA -1.434 56.636 58.100 -0.051 0.000 1.090 682 Y CB 0.442 38.870 38.460 -0.053 0.000 1.328 682 Y HN -0.234 nan 8.280 nan 0.000 0.482 683 Q N 1.512 121.407 119.800 0.158 0.000 2.304 683 Q HA 0.128 4.468 4.340 -0.000 0.000 0.260 683 Q C -0.239 175.819 176.000 0.097 0.000 0.965 683 Q CA 0.192 56.050 55.803 0.091 0.000 0.898 683 Q CB 0.735 29.511 28.738 0.064 0.000 1.196 683 Q HN 0.762 nan 8.270 nan 0.000 0.402 684 E N 0.921 121.171 120.200 0.084 0.000 2.971 684 E HA -0.218 4.132 4.350 -0.000 0.000 0.278 684 E C -0.007 176.671 176.600 0.131 0.000 1.009 684 E CA 0.854 57.309 56.400 0.091 0.000 0.862 684 E CB -0.652 29.090 29.700 0.070 0.000 1.436 684 E HN 0.775 nan 8.360 nan 0.000 0.434 685 D N 0.188 120.668 120.400 0.134 0.000 2.355 685 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 685 D C 0.920 177.374 176.300 0.256 0.000 1.004 685 D CA 1.086 55.166 54.000 0.133 0.000 0.880 685 D CB 0.070 40.952 40.800 0.135 0.000 0.911 685 D HN 0.230 nan 8.370 nan 0.000 0.528 686 G N -0.523 108.431 108.800 0.257 0.000 2.511 686 G HA2 0.594 4.554 3.960 -0.000 0.000 0.318 686 G HA3 0.594 4.554 3.960 -0.000 0.000 0.318 686 G C -0.681 174.332 174.900 0.190 0.000 1.210 686 G CA -0.844 44.456 45.100 0.333 0.000 0.969 686 G HN -0.114 nan 8.290 nan 0.000 0.484 687 R N -0.311 120.203 120.500 0.024 0.000 2.480 687 R HA 0.496 4.836 4.340 -0.000 0.000 0.306 687 R C 0.091 176.037 176.300 -0.589 0.000 0.958 687 R CA -0.692 55.117 56.100 -0.485 0.000 0.861 687 R CB 1.590 31.285 30.300 -1.008 0.000 1.171 687 R HN 0.669 nan 8.270 nan 0.000 0.445 688 G N 2.345 110.778 108.800 -0.611 0.000 2.356 688 G HA2 0.576 4.536 3.960 -0.000 0.000 0.298 688 G HA3 0.576 4.536 3.960 -0.000 0.000 0.298 688 G C -0.978 173.427 174.900 -0.826 0.000 1.145 688 G CA -0.191 44.631 45.100 -0.463 0.000 0.850 688 G HN 0.310 nan 8.290 nan 0.000 0.487 689 F N 0.718 120.595 119.950 -0.122 0.000 2.518 689 F HA 0.400 4.927 4.527 -0.000 0.000 0.323 689 F C 0.030 175.775 175.800 -0.092 0.000 1.129 689 F CA -1.126 56.726 58.000 -0.247 0.000 0.920 689 F CB 2.679 41.465 39.000 -0.357 0.000 1.160 689 F HN 0.402 nan 8.300 nan 0.000 0.440 690 N N 3.091 121.775 118.700 -0.028 0.000 2.442 690 N HA 0.291 5.031 4.740 -0.000 0.000 0.274 690 N C -1.641 173.894 175.510 0.042 0.000 1.002 690 N CA -0.447 52.661 53.050 0.097 0.000 0.910 690 N CB 1.411 39.911 38.487 0.021 0.000 1.244 690 N HN 0.506 nan 8.380 nan 0.000 0.492 691 W N 3.973 125.269 121.300 -0.007 0.000 2.361 691 W HA 0.348 5.008 4.660 -0.000 0.000 0.309 691 W C 0.774 177.275 176.519 -0.031 0.000 1.122 691 W CA -0.708 56.622 57.345 -0.025 0.000 1.208 691 W CB 1.484 30.912 29.460 -0.053 0.000 1.246 691 W HN 0.441 nan 8.180 nan 0.000 0.490 692 R N 1.660 122.256 120.500 0.161 0.000 2.373 692 R HA 0.355 4.695 4.340 -0.000 0.000 0.221 692 R C 0.175 176.524 176.300 0.080 0.000 0.893 692 R CA 0.101 56.256 56.100 0.091 0.000 1.049 692 R CB 1.019 31.343 30.300 0.041 0.000 1.119 692 R HN 0.420 nan 8.270 nan 0.000 0.535 693 A N 0.317 123.202 122.820 0.108 0.000 2.581 693 A HA 0.365 4.685 4.320 -0.000 0.000 0.290 693 A C -1.246 176.420 177.584 0.138 0.000 1.119 693 A CA -0.699 51.391 52.037 0.087 0.000 0.670 693 A CB 0.919 19.947 19.000 0.046 0.000 1.280 693 A HN 0.008 nan 8.150 nan 0.000 0.425 694 Q N 0.106 119.962 119.800 0.094 0.000 2.478 694 Q HA 0.365 4.705 4.340 -0.000 0.000 0.323 694 Q C -0.186 175.897 176.000 0.138 0.000 1.087 694 Q CA 1.669 57.534 55.803 0.103 0.000 1.056 694 Q CB -0.259 28.509 28.738 0.050 0.000 1.018 694 Q HN 1.912 nan 8.270 nan 0.000 0.387 695 A N 2.942 125.905 122.820 0.237 0.000 2.597 695 A HA 0.833 5.153 4.320 -0.000 0.000 0.292 695 A C -1.755 176.026 177.584 0.327 0.000 1.057 695 A CA -0.251 51.904 52.037 0.198 0.000 0.674 695 A CB 1.072 20.103 19.000 0.053 0.000 1.278 695 A HN 0.924 nan 8.150 nan 0.000 0.416 696 A N 1.357 124.287 122.820 0.183 0.000 2.319 696 A HA 0.665 4.985 4.320 -0.000 0.000 0.310 696 A C -0.759 176.884 177.584 0.097 0.000 1.152 696 A CA -0.438 51.716 52.037 0.195 0.000 0.783 696 A CB 0.858 19.925 19.000 0.112 0.000 1.184 696 A HN 1.631 nan 8.150 nan 0.000 0.474 697 L N 2.461 123.761 121.223 0.128 0.000 2.289 697 L HA 0.738 5.078 4.340 -0.000 0.000 0.285 697 L C -0.627 176.250 176.870 0.012 0.000 1.049 697 L CA 0.216 55.012 54.840 -0.074 0.000 0.804 697 L CB 1.410 43.248 42.059 -0.367 0.000 1.195 697 L HN 0.659 nan 8.230 nan 0.000 0.428 698 S N 4.960 120.674 115.700 0.024 0.000 2.570 698 S HA 0.592 5.062 4.470 -0.000 0.000 0.286 698 S C -0.941 173.697 174.600 0.065 0.000 1.099 698 S CA -0.566 57.661 58.200 0.046 0.000 0.913 698 S CB 2.236 65.454 63.200 0.029 0.000 1.085 698 S HN 0.573 nan 8.310 nan 0.000 0.480 699 L N 3.505 124.703 121.223 -0.043 0.000 2.277 699 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 699 L C -0.204 176.497 176.870 -0.280 0.000 1.028 699 L CA 0.091 54.751 54.840 -0.300 0.000 0.835 699 L CB 0.443 42.268 42.059 -0.390 0.000 1.215 699 L HN 0.755 nan 8.230 nan 0.000 0.425 700 S N 3.143 118.679 115.700 -0.273 0.000 2.600 700 S HA 0.657 5.127 4.470 -0.000 0.000 0.300 700 S C -0.758 173.688 174.600 -0.258 0.000 1.087 700 S CA -0.680 57.398 58.200 -0.204 0.000 0.965 700 S CB 0.952 64.121 63.200 -0.052 0.000 1.089 700 S HN 0.363 nan 8.310 nan 0.000 0.496 701 Y N 1.406 121.687 120.300 -0.032 0.000 2.319 701 Y HA 0.354 4.904 4.550 -0.000 0.000 0.328 701 Y C 1.420 177.313 175.900 -0.012 0.000 1.133 701 Y CA -0.584 57.505 58.100 -0.019 0.000 1.265 701 Y CB 0.568 39.025 38.460 -0.005 0.000 1.218 701 Y HN 0.589 nan 8.280 nan 0.000 0.508 702 L N 1.309 122.614 121.223 0.137 0.000 2.083 702 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 702 L C 0.693 177.614 176.870 0.084 0.000 1.083 702 L CA 1.302 56.192 54.840 0.083 0.000 0.752 702 L CB -0.158 41.935 42.059 0.057 0.000 0.899 702 L HN 0.689 nan 8.230 nan 0.000 0.433 703 E N -0.492 119.766 120.200 0.098 0.000 2.256 703 E HA 0.381 4.731 4.350 -0.000 0.000 0.267 703 E C -2.606 174.020 176.600 0.044 0.000 0.892 703 E CA -2.800 53.635 56.400 0.058 0.000 0.775 703 E CB 1.316 31.034 29.700 0.030 0.000 1.207 703 E HN -0.216 nan 8.360 nan 0.000 0.420 704 P HA -0.053 nan 4.420 nan 0.000 0.259 704 P C -0.998 176.220 177.300 -0.136 0.000 1.163 704 P CA 0.496 63.572 63.100 -0.040 0.000 0.760 704 P CB 0.403 32.090 31.700 -0.022 0.000 0.762 705 T N 5.503 119.872 114.554 -0.308 0.000 2.881 705 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 705 T C -2.643 171.838 174.700 -0.365 0.000 0.990 705 T CA -1.704 60.149 62.100 -0.412 0.000 0.976 705 T CB 1.332 69.739 68.868 -0.768 0.000 0.970 705 T HN 0.106 nan 8.240 nan 0.000 0.438 706 P HA 0.178 nan 4.420 nan 0.000 0.268 706 P C -0.349 176.877 177.300 -0.123 0.000 1.205 706 P CA -0.798 62.224 63.100 -0.130 0.000 0.771 706 P CB 0.445 32.095 31.700 -0.083 0.000 0.858 707 L N 3.319 124.509 121.223 -0.055 0.000 2.477 707 L HA 0.080 4.419 4.340 -0.000 0.000 0.272 707 L C 0.405 177.297 176.870 0.037 0.000 1.157 707 L CA 0.136 54.986 54.840 0.018 0.000 0.889 707 L CB -0.877 41.230 42.059 0.080 0.000 1.158 707 L HN 0.292 nan 8.230 nan 0.000 0.473 708 D N 2.492 122.932 120.400 0.068 0.000 2.520 708 D HA -0.099 4.541 4.640 -0.000 0.000 0.243 708 D C 1.310 177.619 176.300 0.013 0.000 1.160 708 D CA 0.916 54.937 54.000 0.035 0.000 0.877 708 D CB 1.045 41.885 40.800 0.066 0.000 1.150 708 D HN 0.721 nan 8.370 nan 0.000 0.494 709 S N 3.894 119.568 115.700 -0.044 0.000 2.440 709 S HA -0.263 4.207 4.470 -0.000 0.000 0.240 709 S C 1.748 176.272 174.600 -0.126 0.000 1.014 709 S CA 1.116 59.278 58.200 -0.063 0.000 0.980 709 S CB -0.210 62.950 63.200 -0.067 0.000 0.775 709 S HN 0.650 nan 8.310 nan 0.000 0.499 710 K N 0.466 120.724 120.400 -0.237 0.000 2.160 710 K HA -0.118 4.201 4.320 -0.000 0.000 0.206 710 K C 0.233 176.516 176.600 -0.529 0.000 1.047 710 K CA 1.441 57.453 56.287 -0.458 0.000 0.930 710 K CB -0.238 31.825 32.500 -0.728 0.000 0.720 710 K HN 0.547 nan 8.250 nan 0.000 0.450 711 F N 0.364 120.319 119.950 0.008 0.000 2.684 711 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 711 F C 1.807 177.617 175.800 0.017 0.000 1.120 711 F CA -0.115 57.901 58.000 0.026 0.000 1.332 711 F CB 0.309 39.340 39.000 0.053 0.000 0.986 711 F HN 0.014 nan 8.300 nan 0.000 0.524 712 S N -0.545 115.192 115.700 0.061 0.000 2.382 712 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 712 S C 1.577 176.092 174.600 -0.142 0.000 1.027 712 S CA 1.684 59.855 58.200 -0.049 0.000 0.991 712 S CB -0.978 62.140 63.200 -0.137 0.000 0.823 712 S HN 0.387 nan 8.310 nan 0.000 0.469 713 T N -1.459 113.052 114.554 -0.071 0.000 3.275 713 T HA 0.653 5.003 4.350 -0.000 0.000 0.265 713 T C 0.599 175.252 174.700 -0.079 0.000 0.978 713 T CA -0.194 61.860 62.100 -0.076 0.000 0.923 713 T CB 0.356 69.177 68.868 -0.078 0.000 1.126 713 T HN 0.430 nan 8.240 nan 0.000 0.538 714 G N 0.421 109.225 108.800 0.007 0.000 2.782 714 G HA2 0.664 4.624 3.960 -0.000 0.000 0.201 714 G HA3 0.664 4.624 3.960 -0.000 0.000 0.201 714 G C -1.454 173.267 174.900 -0.299 0.000 1.374 714 G CA -1.048 44.077 45.100 0.041 0.000 1.039 714 G HN 0.410 nan 8.290 nan 0.000 0.576 715 Y N -1.890 118.485 120.300 0.125 0.000 2.534 715 Y HA 0.497 5.047 4.550 -0.000 0.000 0.345 715 Y C -0.567 175.316 175.900 -0.028 0.000 1.031 715 Y CA -0.773 57.352 58.100 0.043 0.000 1.022 715 Y CB 2.410 40.893 38.460 0.038 0.000 1.292 715 Y HN 0.431 nan 8.280 nan 0.000 0.459 716 L N 3.058 124.353 121.223 0.121 0.000 2.264 716 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 716 L C -0.620 176.296 176.870 0.075 0.000 1.044 716 L CA -0.093 54.777 54.840 0.050 0.000 0.807 716 L CB 0.633 42.703 42.059 0.018 0.000 1.192 716 L HN 0.594 nan 8.230 nan 0.000 0.425 717 E N 6.149 126.380 120.200 0.052 0.000 2.195 717 E HA 0.708 5.057 4.350 -0.000 0.000 0.271 717 E C -1.285 175.353 176.600 0.064 0.000 0.923 717 E CA -0.728 55.699 56.400 0.046 0.000 0.790 717 E CB 2.417 32.133 29.700 0.027 0.000 1.155 717 E HN 0.649 nan 8.360 nan 0.000 0.402 718 L N -1.456 119.818 121.223 0.084 0.000 2.622 718 L HA 0.590 4.930 4.340 -0.000 0.000 0.258 718 L C -1.385 175.590 176.870 0.176 0.000 0.996 718 L CA -1.236 53.691 54.840 0.144 0.000 0.858 718 L CB 1.728 43.890 42.059 0.171 0.000 1.449 718 L HN 0.216 nan 8.230 nan 0.000 0.411 719 K N 2.190 122.740 120.400 0.250 0.000 2.185 719 K HA 0.706 5.026 4.320 -0.000 0.000 0.269 719 K C -1.090 175.834 176.600 0.539 0.000 0.987 719 K CA -0.479 56.022 56.287 0.356 0.000 0.865 719 K CB 2.049 34.711 32.500 0.270 0.000 1.090 719 K HN 0.733 nan 8.250 nan 0.000 0.450 720 M N 2.670 122.566 119.600 0.493 0.000 2.457 720 M HA 0.371 4.851 4.480 -0.000 0.000 0.300 720 M C -1.548 174.817 176.300 0.108 0.000 1.141 720 M CA -0.752 54.746 55.300 0.329 0.000 0.901 720 M CB 2.156 34.907 32.600 0.253 0.000 1.687 720 M HN 0.593 nan 8.290 nan 0.000 0.449 721 R N 4.938 125.222 120.500 -0.360 0.000 2.513 721 R HA 0.612 4.952 4.340 -0.000 0.000 0.301 721 R C -1.944 174.213 176.300 -0.238 0.000 0.968 721 R CA -0.461 55.326 56.100 -0.521 0.000 0.872 721 R CB 1.274 30.733 30.300 -1.401 0.000 1.177 721 R HN 0.823 nan 8.270 nan 0.000 0.444 722 I N 5.901 126.421 120.570 -0.082 0.000 2.337 722 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 722 I C 0.932 177.020 176.117 -0.047 0.000 1.041 722 I CA -0.404 60.887 61.300 -0.014 0.000 1.199 722 I CB 1.478 39.503 38.000 0.043 0.000 1.370 722 I HN 0.761 nan 8.210 nan 0.000 0.470 723 D N 5.456 125.821 120.400 -0.059 0.000 2.289 723 D HA -0.081 4.559 4.640 -0.000 0.000 0.207 723 D C 0.584 176.868 176.300 -0.026 0.000 0.966 723 D CA 0.448 54.416 54.000 -0.053 0.000 0.868 723 D CB 0.764 41.526 40.800 -0.063 0.000 0.943 723 D HN 0.369 nan 8.370 nan 0.000 0.514 724 K N 0.778 121.170 120.400 -0.014 0.000 2.668 724 K HA 0.498 4.818 4.320 -0.000 0.000 0.246 724 K C -1.059 175.521 176.600 -0.035 0.000 0.976 724 K CA -0.609 55.666 56.287 -0.019 0.000 0.902 724 K CB 1.980 34.475 32.500 -0.008 0.000 1.172 724 K HN 0.008 nan 8.250 nan 0.000 0.452 725 A N 4.580 127.372 122.820 -0.046 0.000 2.466 725 A HA 0.320 4.640 4.320 -0.000 0.000 0.238 725 A C -2.246 175.273 177.584 -0.109 0.000 1.074 725 A CA -0.881 51.115 52.037 -0.068 0.000 0.774 725 A CB -0.413 18.549 19.000 -0.064 0.000 1.015 725 A HN 0.524 nan 8.150 nan 0.000 0.498 726 P HA 0.080 nan 4.420 nan 0.000 0.267 726 P C 0.525 177.734 177.300 -0.152 0.000 1.205 726 P CA 0.005 62.965 63.100 -0.233 0.000 0.765 726 P CB 0.689 32.170 31.700 -0.364 0.000 0.828 727 E N 2.814 122.939 120.200 -0.126 0.000 2.077 727 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 727 E C 0.542 177.089 176.600 -0.088 0.000 0.989 727 E CA 1.293 57.641 56.400 -0.087 0.000 0.800 727 E CB 0.203 29.863 29.700 -0.066 0.000 0.746 727 E HN 0.514 nan 8.360 nan 0.000 0.452 728 Q N -0.764 118.970 119.800 -0.109 0.000 2.112 728 Q HA 0.302 4.642 4.340 -0.000 0.000 0.222 728 Q C -0.412 175.515 176.000 -0.121 0.000 0.798 728 Q CA 0.124 55.870 55.803 -0.096 0.000 1.060 728 Q CB 2.092 30.784 28.738 -0.077 0.000 1.184 728 Q HN 0.298 nan 8.270 nan 0.000 0.475 729 G N 0.694 109.394 108.800 -0.166 0.000 2.515 729 G HA2 0.251 4.211 3.960 -0.000 0.000 0.686 729 G HA3 0.251 4.211 3.960 -0.000 0.000 0.686 729 G C -1.434 173.272 174.900 -0.322 0.000 1.274 729 G CA -0.571 44.417 45.100 -0.187 0.000 0.874 729 G HN 0.359 nan 8.290 nan 0.000 0.631 730 A N 0.327 122.924 122.820 -0.372 0.000 2.594 730 A HA 0.850 5.170 4.320 -0.000 0.000 0.295 730 A C -0.553 176.888 177.584 -0.237 0.000 1.071 730 A CA 0.015 51.684 52.037 -0.613 0.000 0.685 730 A CB 1.721 19.833 19.000 -1.481 0.000 1.285 730 A HN 1.390 nan 8.150 nan 0.000 0.405 731 N N 0.960 119.577 118.700 -0.138 0.000 2.342 731 N HA 0.543 5.283 4.740 -0.000 0.000 0.293 731 N C -1.667 173.988 175.510 0.241 0.000 1.026 731 N CA -0.528 52.587 53.050 0.109 0.000 0.857 731 N CB 1.304 39.812 38.487 0.034 0.000 1.256 731 N HN 0.583 nan 8.380 nan 0.000 0.484 732 L N 3.177 124.621 121.223 0.370 0.000 2.298 732 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 732 L C -0.927 176.031 176.870 0.147 0.000 1.013 732 L CA -0.182 54.842 54.840 0.306 0.000 0.824 732 L CB 1.168 43.400 42.059 0.289 0.000 1.221 732 L HN 0.557 nan 8.230 nan 0.000 0.418 733 Q N 3.417 123.283 119.800 0.111 0.000 2.306 733 Q HA 0.763 5.103 4.340 -0.000 0.000 0.265 733 Q C -1.421 174.607 176.000 0.048 0.000 1.022 733 Q CA -0.909 54.932 55.803 0.064 0.000 0.853 733 Q CB 2.989 31.760 28.738 0.056 0.000 1.327 733 Q HN 0.540 nan 8.270 nan 0.000 0.449 734 V N 3.334 123.261 119.914 0.021 0.000 2.588 734 V HA 0.317 4.437 4.120 -0.000 0.000 0.304 734 V C -0.454 175.642 176.094 0.004 0.000 1.042 734 V CA -0.851 61.456 62.300 0.011 0.000 0.877 734 V CB 1.823 33.641 31.823 -0.008 0.000 0.996 734 V HN 0.846 nan 8.190 nan 0.000 0.425 735 M N 2.751 122.368 119.600 0.028 0.000 3.299 735 M HA -0.163 4.317 4.480 -0.000 0.000 0.169 735 M C -0.356 175.964 176.300 0.033 0.000 1.347 735 M CA 0.466 55.794 55.300 0.045 0.000 0.856 735 M CB -1.999 30.613 32.600 0.020 0.000 1.266 735 M HN 0.698 nan 8.290 nan 0.000 0.639 736 c N 1.454 120.085 118.600 0.052 0.000 2.319 736 c HA 0.671 5.241 4.570 -0.000 0.000 0.335 736 c C 1.439 175.558 174.090 0.048 0.000 1.274 736 c CA -0.076 56.277 56.329 0.040 0.000 1.806 736 c CB 1.219 43.754 42.510 0.042 0.000 2.329 736 c HN 0.865 nan 8.230 nan 0.000 0.524 737 S N 2.448 118.166 115.700 0.030 0.000 2.495 737 S HA 0.540 5.010 4.470 -0.000 0.000 0.273 737 S C 1.465 176.080 174.600 0.026 0.000 1.156 737 S CA 0.398 58.613 58.200 0.025 0.000 1.032 737 S CB -0.141 63.066 63.200 0.012 0.000 1.160 737 S HN 0.844 nan 8.310 nan 0.000 0.489 738 E N 0.332 120.544 120.200 0.019 0.000 2.038 738 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 738 E C 2.090 178.701 176.600 0.018 0.000 1.000 738 E CA 2.242 58.653 56.400 0.019 0.000 0.803 738 E CB -1.556 nan 29.700 nan 0.000 0.750 738 E HN 1.031 nan 8.360 nan 0.000 0.448 739 S N -1.263 114.446 115.700 0.015 0.000 2.733 739 S HA 0.501 4.971 4.470 -0.000 0.000 0.247 739 S C 0.758 175.365 174.600 0.012 0.000 1.043 739 S CA 0.976 59.184 58.200 0.013 0.000 1.066 739 S CB -0.170 nan 63.200 nan 0.000 1.045 739 S HN 0.965 nan 8.310 nan 0.000 0.586 740 N N -0.391 118.315 118.700 0.011 0.000 2.329 740 N HA 0.666 5.406 4.740 -0.000 0.000 0.282 740 N C -1.067 174.446 175.510 0.006 0.000 1.198 740 N CA -0.299 52.755 53.050 0.007 0.000 0.790 740 N CB 1.248 39.737 38.487 0.003 0.000 1.579 740 N HN 0.310 nan 8.380 nan 0.000 0.475 741 c N 1.222 119.821 118.600 -0.000 0.000 2.507 741 c HA 0.544 5.114 4.570 -0.000 0.000 0.319 741 c C 2.021 176.089 174.090 -0.035 0.000 1.208 741 c CA -0.562 55.763 56.329 -0.007 0.000 1.619 741 c CB 0.479 42.992 42.510 0.005 0.000 2.230 741 c HN 0.918 nan 8.230 nan 0.000 0.492 742 L N 0.906 122.090 121.223 -0.065 0.000 2.083 742 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 742 L C 1.079 177.879 176.870 -0.117 0.000 1.083 742 L CA 1.514 56.270 54.840 -0.141 0.000 0.752 742 L CB -0.314 41.608 42.059 -0.229 0.000 0.899 742 L HN 0.632 nan 8.230 nan 0.000 0.433 743 R N -0.222 120.237 120.500 -0.068 0.000 2.673 743 R HA 0.380 4.720 4.340 -0.000 0.000 0.281 743 R C -1.334 174.960 176.300 -0.009 0.000 0.991 743 R CA -0.602 55.472 56.100 -0.044 0.000 0.896 743 R CB 1.891 32.161 30.300 -0.050 0.000 1.201 743 R HN -0.180 nan 8.270 nan 0.000 0.457 744 D N 2.974 123.376 120.400 0.004 0.000 2.476 744 D HA 0.387 5.027 4.640 -0.000 0.000 0.251 744 D C -0.921 175.406 176.300 0.045 0.000 1.291 744 D CA -0.344 53.674 54.000 0.029 0.000 0.939 744 D CB 0.907 41.721 40.800 0.024 0.000 1.221 744 D HN 0.418 nan 8.370 nan 0.000 0.567 745 I N 2.776 123.392 120.570 0.076 0.000 2.418 745 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 745 I C -0.104 176.133 176.117 0.200 0.000 1.008 745 I CA -0.838 60.526 61.300 0.107 0.000 1.104 745 I CB 1.766 39.798 38.000 0.055 0.000 1.264 745 I HN 0.072 nan 8.210 nan 0.000 0.438 746 D N 5.413 125.918 120.400 0.176 0.000 2.390 746 D HA 0.051 4.691 4.640 -0.000 0.000 0.249 746 D C 0.918 177.384 176.300 0.276 0.000 1.144 746 D CA 0.101 54.219 54.000 0.197 0.000 0.880 746 D CB 0.874 41.736 40.800 0.103 0.000 1.182 746 D HN 0.307 nan 8.370 nan 0.000 0.451 747 F N 1.363 121.294 119.950 -0.032 0.000 2.202 747 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 747 F C 2.678 178.248 175.800 -0.384 0.000 1.082 747 F CA 1.197 59.014 58.000 -0.305 0.000 1.313 747 F CB -0.689 38.093 39.000 -0.364 0.000 1.024 747 F HN 0.336 nan 8.300 nan 0.000 0.495 748 S N -0.685 115.007 115.700 -0.013 0.000 2.440 748 S HA -0.213 4.257 4.470 -0.000 0.000 0.238 748 S C 2.128 176.706 174.600 -0.035 0.000 1.010 748 S CA 1.148 59.316 58.200 -0.053 0.000 0.972 748 S CB -1.145 62.044 63.200 -0.018 0.000 0.774 748 S HN 0.452 nan 8.310 nan 0.000 0.501 749 S N 1.555 117.283 115.700 0.046 0.000 2.474 749 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 749 S C 1.131 175.839 174.600 0.181 0.000 0.997 749 S CA 0.532 58.803 58.200 0.118 0.000 0.949 749 S CB -0.912 62.387 63.200 0.165 0.000 0.766 749 S HN 0.952 nan 8.310 nan 0.000 0.517 750 F N 0.362 120.262 119.950 -0.082 0.000 2.859 750 F HA 0.526 5.053 4.527 -0.000 0.000 0.324 750 F C 1.409 177.141 175.800 -0.113 0.000 1.158 750 F CA -0.272 57.661 58.000 -0.113 0.000 1.147 750 F CB -0.320 38.588 39.000 -0.154 0.000 1.137 750 F HN 0.135 nan 8.300 nan 0.000 0.516 751 S N -0.284 115.206 115.700 -0.351 0.000 2.382 751 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 751 S C 1.779 176.283 174.600 -0.159 0.000 1.027 751 S CA 1.069 59.084 58.200 -0.309 0.000 0.991 751 S CB -0.471 62.605 63.200 -0.207 0.000 0.823 751 S HN 0.502 nan 8.310 nan 0.000 0.469 752 Q N 1.411 121.153 119.800 -0.096 0.000 2.050 752 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 752 Q C 2.414 178.372 176.000 -0.071 0.000 0.980 752 Q CA 1.650 57.416 55.803 -0.062 0.000 0.840 752 Q CB -0.699 28.017 28.738 -0.035 0.000 0.898 752 Q HN 0.820 nan 8.270 nan 0.000 0.424 753 L N -2.687 118.489 121.223 -0.079 0.000 2.376 753 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 753 L C 1.765 178.440 176.870 -0.324 0.000 1.133 753 L CA 1.236 55.988 54.840 -0.147 0.000 0.816 753 L CB -0.368 41.630 42.059 -0.102 0.000 0.933 753 L HN -0.008 nan 8.230 nan 0.000 0.449 754 M N 0.172 119.656 119.600 -0.193 0.000 2.441 754 M HA 0.321 4.801 4.480 -0.000 0.000 0.244 754 M C 2.214 178.505 176.300 -0.014 0.000 1.122 754 M CA 0.798 56.031 55.300 -0.112 0.000 1.041 754 M CB -0.903 31.651 32.600 -0.077 0.000 1.438 754 M HN 0.425 nan 8.290 nan 0.000 0.484 755 A N 1.539 124.337 122.820 -0.037 0.000 2.125 755 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 755 A C 1.526 179.122 177.584 0.020 0.000 1.156 755 A CA 1.747 53.774 52.037 -0.016 0.000 0.671 755 A CB -0.796 18.187 19.000 -0.029 0.000 0.794 755 A HN 0.569 nan 8.150 nan 0.000 0.459 756 D N -0.738 119.702 120.400 0.067 0.000 2.378 756 D HA -0.110 4.530 4.640 -0.000 0.000 0.227 756 D C 0.534 176.870 176.300 0.060 0.000 1.012 756 D CA 0.662 54.709 54.000 0.080 0.000 0.905 756 D CB -0.603 40.273 40.800 0.127 0.000 0.895 756 D HN 0.490 nan 8.370 nan 0.000 0.532 757 K N -1.064 119.366 120.400 0.050 0.000 3.209 757 K HA -0.141 4.179 4.320 -0.000 0.000 0.289 757 K C -0.449 176.115 176.600 -0.059 0.000 1.191 757 K CA 0.657 56.938 56.287 -0.010 0.000 0.851 757 K CB -2.017 30.467 32.500 -0.026 0.000 1.242 757 K HN 0.177 nan 8.250 nan 0.000 0.480 758 S N -0.561 115.129 115.700 -0.017 0.000 2.681 758 S HA 0.509 4.979 4.470 -0.000 0.000 0.299 758 S C -0.162 174.287 174.600 -0.252 0.000 1.113 758 S CA -0.915 57.212 58.200 -0.122 0.000 1.013 758 S CB 0.571 63.703 63.200 -0.112 0.000 1.076 758 S HN 0.264 nan 8.310 nan 0.000 0.534 759 W N 2.238 123.415 121.300 -0.206 0.000 2.210 759 W HA 0.270 4.930 4.660 0.000 0.000 0.330 759 W C 0.736 176.970 176.519 -0.475 0.000 1.334 759 W CA 0.236 57.472 57.345 -0.181 0.000 1.227 759 W CB 0.291 29.705 29.460 -0.077 0.000 1.178 759 W HN 0.477 nan 8.180 nan 0.000 0.560 760 H N 1.016 120.275 119.070 0.314 0.000 2.806 760 H HA 0.258 4.814 4.556 -0.000 0.000 0.367 760 H C -0.675 174.767 175.328 0.191 0.000 1.136 760 H CA -0.856 55.311 56.048 0.199 0.000 1.178 760 H CB 1.647 31.490 29.762 0.134 0.000 1.718 760 H HN 0.104 nan 8.280 nan 0.000 0.540 761 T N 4.309 118.999 114.554 0.228 0.000 2.749 761 T HA 0.334 4.684 4.350 -0.000 0.000 0.295 761 T C 0.677 175.436 174.700 0.097 0.000 0.936 761 T CA -0.526 61.660 62.100 0.144 0.000 1.060 761 T CB 0.104 69.020 68.868 0.081 0.000 0.904 761 T HN 0.197 nan 8.240 nan 0.000 0.500 762 L N 2.742 124.004 121.223 0.065 0.000 2.313 762 L HA 0.705 5.045 4.340 -0.000 0.000 0.283 762 L C 0.256 177.111 176.870 -0.025 0.000 1.013 762 L CA -1.163 53.666 54.840 -0.017 0.000 0.816 762 L CB 1.375 43.380 42.059 -0.091 0.000 1.236 762 L HN 0.626 nan 8.230 nan 0.000 0.419 763 A N 5.313 128.105 122.820 -0.047 0.000 2.258 763 A HA 0.725 5.045 4.320 -0.000 0.000 0.316 763 A C -0.442 177.190 177.584 0.079 0.000 1.279 763 A CA -0.366 51.656 52.037 -0.025 0.000 0.876 763 A CB 0.237 19.123 19.000 -0.191 0.000 1.170 763 A HN 0.702 nan 8.150 nan 0.000 0.520 764 I N 5.214 125.871 120.570 0.146 0.000 2.330 764 I HA 0.272 4.441 4.170 -0.000 0.000 0.286 764 I C -2.129 174.096 176.117 0.179 0.000 1.025 764 I CA -2.228 59.135 61.300 0.104 0.000 1.197 764 I CB 1.813 39.806 38.000 -0.011 0.000 1.358 764 I HN 0.428 nan 8.210 nan 0.000 0.467 765 P HA 0.048 nan 4.420 nan 0.000 0.267 765 P C 0.698 177.905 177.300 -0.155 0.000 1.205 765 P CA 0.067 63.044 63.100 -0.205 0.000 0.765 765 P CB 1.032 32.660 31.700 -0.121 0.000 0.828 766 L N 2.083 123.193 121.223 -0.188 0.000 2.217 766 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 766 L C 0.661 177.354 176.870 -0.296 0.000 1.107 766 L CA 1.251 56.000 54.840 -0.152 0.000 0.783 766 L CB -0.599 41.436 42.059 -0.040 0.000 0.919 766 L HN 0.501 nan 8.230 nan 0.000 0.442 767 H N -2.282 116.721 119.070 -0.111 0.000 2.529 767 H HA 0.358 4.914 4.556 -0.000 0.000 0.348 767 H C -0.489 174.803 175.328 -0.060 0.000 1.079 767 H CA -0.754 55.252 56.048 -0.070 0.000 1.198 767 H CB 1.492 31.216 29.762 -0.062 0.000 1.521 767 H HN -0.043 nan 8.280 nan 0.000 0.514 777 P HA 0.250 nan 4.420 nan 0.000 0.276 777 P C -0.613 176.654 177.300 -0.055 0.000 1.235 777 P CA -0.335 62.727 63.100 -0.065 0.000 0.772 777 P CB 0.523 32.191 31.700 -0.053 0.000 0.871 778 I N 2.851 123.358 120.570 -0.106 0.000 2.396 778 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 778 I C 1.618 177.778 176.117 0.071 0.000 0.999 778 I CA -0.008 61.283 61.300 -0.015 0.000 1.310 778 I CB 1.021 39.038 38.000 0.029 0.000 1.404 778 I HN 0.461 nan 8.210 nan 0.000 0.496 779 T N 0.520 115.162 114.554 0.147 0.000 3.045 779 T HA 0.156 4.506 4.350 -0.000 0.000 0.239 779 T C 0.365 175.195 174.700 0.217 0.000 1.008 779 T CA 0.024 62.243 62.100 0.199 0.000 1.143 779 T CB 0.140 69.069 68.868 0.102 0.000 0.894 779 T HN 0.376 nan 8.240 nan 0.000 0.451 780 D N 1.642 122.123 120.400 0.134 0.000 2.373 780 D HA 0.680 5.320 4.640 -0.000 0.000 0.227 780 D C 0.974 177.315 176.300 0.069 0.000 1.091 780 D CA -0.189 53.850 54.000 0.065 0.000 0.840 780 D CB 1.572 42.399 40.800 0.045 0.000 1.060 780 D HN 0.351 nan 8.370 nan 0.000 0.502 781 A N 2.918 125.726 122.820 -0.019 0.000 1.902 781 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 781 A C 0.791 178.376 177.584 0.002 0.000 1.181 781 A CA 1.255 53.285 52.037 -0.012 0.000 0.623 781 A CB -0.347 18.542 19.000 -0.184 0.000 0.818 781 A HN 0.566 nan 8.150 nan 0.000 0.443 782 L N -4.411 116.806 121.223 -0.010 0.000 2.434 782 L HA 0.806 5.146 4.340 -0.000 0.000 0.260 782 L C -0.705 176.195 176.870 0.051 0.000 0.983 782 L CA -0.917 53.943 54.840 0.035 0.000 0.820 782 L CB 1.948 44.041 42.059 0.057 0.000 1.361 782 L HN 0.158 nan 8.230 nan 0.000 0.410 783 R N 2.925 123.472 120.500 0.079 0.000 2.533 783 R HA 0.755 5.095 4.340 -0.000 0.000 0.288 783 R C -1.986 174.394 176.300 0.132 0.000 1.039 783 R CA -0.556 55.598 56.100 0.091 0.000 0.909 783 R CB 1.601 31.945 30.300 0.072 0.000 1.195 783 R HN 0.917 nan 8.270 nan 0.000 0.438 784 I N 3.256 123.928 120.570 0.170 0.000 2.406 784 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 784 I C -0.519 175.690 176.117 0.153 0.000 0.999 784 I CA -0.666 60.738 61.300 0.175 0.000 1.124 784 I CB 2.461 40.606 38.000 0.242 0.000 1.289 784 I HN 0.516 nan 8.210 nan 0.000 0.441 785 T N 4.097 118.628 114.554 -0.038 0.000 2.824 785 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 785 T C -0.512 173.988 174.700 -0.334 0.000 0.993 785 T CA -0.578 61.496 62.100 -0.042 0.000 0.967 785 T CB 1.787 70.657 68.868 0.003 0.000 0.960 785 T HN 0.618 nan 8.240 nan 0.000 0.441 786 S N 1.439 116.897 115.700 -0.403 0.000 2.661 786 S HA 0.358 4.828 4.470 -0.000 0.000 0.268 786 S C -0.480 173.973 174.600 -0.244 0.000 1.162 786 S CA -0.542 57.317 58.200 -0.568 0.000 0.817 786 S CB 1.597 64.121 63.200 -1.126 0.000 1.141 786 S HN 0.693 nan 8.310 nan 0.000 0.477 787 Q N 0.395 120.079 119.800 -0.193 0.000 2.353 787 Q HA 0.374 4.714 4.340 -0.000 0.000 0.240 787 Q C -0.551 175.466 176.000 0.028 0.000 0.868 787 Q CA -0.016 55.778 55.803 -0.014 0.000 0.944 787 Q CB 0.565 29.285 28.738 -0.028 0.000 1.104 787 Q HN 0.448 nan 8.270 nan 0.000 0.531 788 N N 0.532 119.188 118.700 -0.072 0.000 2.752 788 N HA 0.358 5.098 4.740 -0.000 0.000 0.268 788 N C -2.314 173.138 175.510 -0.096 0.000 1.190 788 N CA -0.246 52.797 53.050 -0.013 0.000 0.897 788 N CB 1.428 39.898 38.487 -0.027 0.000 1.515 788 N HN 0.063 nan 8.380 nan 0.000 0.567 789 L N 1.606 122.829 121.223 -0.001 0.000 2.700 789 L HA 0.630 4.970 4.340 -0.000 0.000 0.255 789 L C -1.650 175.324 176.870 0.173 0.000 0.933 789 L CA -0.112 54.678 54.840 -0.084 0.000 0.920 789 L CB 1.956 43.695 42.059 -0.534 0.000 1.472 789 L HN 0.387 nan 8.230 nan 0.000 0.426 790 S N 4.249 120.018 115.700 0.115 0.000 2.672 790 S HA 0.926 5.396 4.470 -0.000 0.000 0.291 790 S C -1.203 173.481 174.600 0.140 0.000 1.145 790 S CA -0.514 57.788 58.200 0.170 0.000 1.013 790 S CB 1.395 64.642 63.200 0.079 0.000 1.017 790 S HN 0.827 nan 8.310 nan 0.000 0.487 791 L N 0.145 121.504 121.223 0.227 0.000 2.630 791 L HA 1.135 5.475 4.340 -0.000 0.000 0.258 791 L C -0.898 176.059 176.870 0.146 0.000 1.072 791 L CA -1.145 53.793 54.840 0.164 0.000 0.885 791 L CB 0.821 43.035 42.059 0.258 0.000 1.502 791 L HN 0.626 nan 8.230 nan 0.000 0.406 792 A N 0.397 123.236 122.820 0.032 0.000 2.498 792 A HA 0.949 5.269 4.320 -0.000 0.000 0.298 792 A C -1.235 176.489 177.584 0.234 0.000 1.075 792 A CA -0.456 51.623 52.037 0.069 0.000 0.714 792 A CB 1.387 20.350 19.000 -0.062 0.000 1.299 792 A HN 0.740 nan 8.150 nan 0.000 0.407 793 I N 0.347 121.191 120.570 0.457 0.000 2.647 793 I HA 0.731 4.901 4.170 -0.000 0.000 0.295 793 I C 0.129 176.615 176.117 0.614 0.000 1.078 793 I CA -0.388 61.250 61.300 0.562 0.000 1.048 793 I CB 2.346 40.653 38.000 0.512 0.000 1.239 793 I HN 0.942 nan 8.210 nan 0.000 0.421 794 A N 2.798 125.964 122.820 0.577 0.000 2.609 794 A HA 0.677 4.997 4.320 -0.000 0.000 0.291 794 A C -1.308 176.491 177.584 0.358 0.000 1.096 794 A CA -0.505 51.809 52.037 0.462 0.000 0.684 794 A CB 1.157 20.230 19.000 0.123 0.000 1.282 794 A HN 0.748 nan 8.150 nan 0.000 0.412 795 D N -0.431 120.139 120.400 0.282 0.000 2.705 795 D HA -0.118 4.522 4.640 -0.000 0.000 0.240 795 D C -0.297 176.095 176.300 0.153 0.000 1.137 795 D CA 1.238 55.315 54.000 0.129 0.000 0.677 795 D CB -1.632 39.201 40.800 0.055 0.000 1.049 795 D HN 0.573 nan 8.370 nan 0.000 0.427 796 V N -0.135 119.908 119.914 0.215 0.000 2.406 796 V HA 0.733 4.853 4.120 -0.000 0.000 0.272 796 V C 0.802 176.929 176.094 0.056 0.000 1.043 796 V CA 0.094 62.490 62.300 0.159 0.000 0.915 796 V CB 1.453 33.400 31.823 0.207 0.000 0.988 796 V HN 0.501 nan 8.190 nan 0.000 0.466 797 A N 5.168 128.000 122.820 0.020 0.000 2.572 797 A HA 0.824 5.143 4.320 -0.000 0.000 0.295 797 A C -1.138 176.401 177.584 -0.075 0.000 1.072 797 A CA -0.704 51.312 52.037 -0.034 0.000 0.691 797 A CB 1.292 20.276 19.000 -0.027 0.000 1.291 797 A HN 0.704 nan 8.150 nan 0.000 0.404 798 L N 1.819 122.928 121.223 -0.189 0.000 2.349 798 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 798 L C 0.702 177.335 176.870 -0.394 0.000 1.115 798 L CA 0.009 54.568 54.840 -0.467 0.000 0.820 798 L CB 1.538 42.981 42.059 -1.027 0.000 1.135 798 L HN 0.924 nan 8.230 nan 0.000 0.445 799 T N -0.705 113.792 114.554 -0.096 0.000 2.896 799 T HA 0.461 4.811 4.350 -0.000 0.000 0.297 799 T C 0.817 175.838 174.700 0.534 0.000 1.108 799 T CA -0.830 61.431 62.100 0.268 0.000 1.004 799 T CB 1.441 70.413 68.868 0.173 0.000 1.159 799 T HN 0.520 nan 8.240 nan 0.000 0.499 800 I N -0.938 119.939 120.570 0.511 0.000 2.716 800 I HA 0.296 4.465 4.170 -0.000 0.000 0.259 800 I C 0.296 176.646 176.117 0.389 0.000 1.172 800 I CA -0.004 61.535 61.300 0.398 0.000 1.478 800 I CB -0.386 37.722 38.000 0.181 0.000 1.104 800 I HN 0.573 nan 8.210 nan 0.000 0.439 801 K N 0.788 121.370 120.400 0.304 0.000 2.482 801 K HA 0.671 4.991 4.320 -0.000 0.000 0.257 801 K C -3.130 173.383 176.600 -0.145 0.000 0.969 801 K CA -2.159 54.238 56.287 0.183 0.000 0.842 801 K CB 0.631 33.192 32.500 0.103 0.000 1.359 801 K HN -0.258 nan 8.250 nan 0.000 0.441 802 P HA 0.077 nan 4.420 nan 0.000 0.279 802 P C -0.609 176.553 177.300 -0.230 0.000 1.239 802 P CA -0.443 62.308 63.100 -0.582 0.000 0.789 802 P CB 1.177 32.429 31.700 -0.746 0.000 0.933 803 S N 1.263 116.872 115.700 -0.152 0.000 2.585 803 S HA 0.077 4.547 4.470 -0.000 0.000 0.273 803 S C 0.863 175.426 174.600 -0.063 0.000 1.339 803 S CA -0.191 57.965 58.200 -0.072 0.000 1.028 803 S CB 0.182 63.358 63.200 -0.040 0.000 0.906 803 S HN 0.309 nan 8.310 nan 0.000 0.528 804 D N 1.148 121.527 120.400 -0.036 0.000 2.133 804 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 804 D C 0.810 177.100 176.300 -0.018 0.000 0.997 804 D CA 1.585 55.569 54.000 -0.025 0.000 0.840 804 D CB -0.329 40.463 40.800 -0.013 0.000 0.947 804 D HN 0.711 nan 8.370 nan 0.000 0.452 805 D N -0.442 119.952 120.400 -0.010 0.000 2.339 805 D HA 0.024 4.664 4.640 -0.000 0.000 0.217 805 D C 0.170 176.478 176.300 0.014 0.000 1.050 805 D CA 0.012 54.015 54.000 0.006 0.000 0.856 805 D CB 0.129 40.936 40.800 0.012 0.000 0.922 805 D HN 0.075 nan 8.370 nan 0.000 0.518 806 S N -0.148 115.547 115.700 -0.009 0.000 2.603 806 S HA 0.350 4.820 4.470 -0.000 0.000 0.268 806 S C 0.210 174.803 174.600 -0.013 0.000 1.317 806 S CA -0.680 57.513 58.200 -0.011 0.000 1.012 806 S CB 1.186 64.351 63.200 -0.058 0.000 0.926 806 S HN 0.046 nan 8.310 nan 0.000 0.539 807 I N 1.899 122.467 120.570 -0.004 0.000 2.354 807 I HA 0.271 4.440 4.170 -0.000 0.000 0.292 807 I C 0.383 176.472 176.117 -0.047 0.000 0.989 807 I CA -0.414 60.876 61.300 -0.018 0.000 1.188 807 I CB 1.786 39.782 38.000 -0.008 0.000 1.342 807 I HN 0.667 nan 8.210 nan 0.000 0.457 808 S N 6.943 122.619 115.700 -0.039 0.000 2.474 808 S HA 0.384 4.854 4.470 -0.000 0.000 0.276 808 S C 0.048 174.626 174.600 -0.037 0.000 1.227 808 S CA -0.620 57.568 58.200 -0.020 0.000 1.050 808 S CB 0.186 63.401 63.200 0.025 0.000 0.939 808 S HN 0.449 nan 8.310 nan 0.000 0.490 809 L N 6.475 127.651 121.223 -0.078 0.000 2.399 809 L HA 0.195 4.535 4.340 -0.000 0.000 0.257 809 L C 1.247 178.089 176.870 -0.047 0.000 1.236 809 L CA -0.637 54.124 54.840 -0.131 0.000 1.144 809 L CB -0.853 41.021 42.059 -0.308 0.000 1.379 809 L HN 0.718 nan 8.230 nan 0.000 0.414 810 T N -2.333 112.217 114.554 -0.006 0.000 2.766 810 T HA 0.162 4.511 4.350 -0.000 0.000 0.295 810 T C 0.529 175.233 174.700 0.007 0.000 1.024 810 T CA -0.816 61.297 62.100 0.020 0.000 1.018 810 T CB 0.841 69.729 68.868 0.033 0.000 1.002 810 T HN 0.346 nan 8.240 nan 0.000 0.532 811 c N 2.187 120.794 118.600 0.011 0.000 2.637 811 c HA 0.594 5.164 4.570 -0.000 0.000 0.418 811 c C 1.536 175.634 174.090 0.013 0.000 1.319 811 c CA -0.666 55.668 56.329 0.008 0.000 1.949 811 c CB -1.188 41.326 42.510 0.007 0.000 2.639 811 c HN 1.099 nan 8.230 nan 0.000 0.594 812 A N 3.683 126.512 122.820 0.014 0.000 2.531 812 A HA 0.229 4.549 4.320 -0.000 0.000 0.236 812 A C 0.448 178.041 177.584 0.015 0.000 1.062 812 A CA 0.254 52.302 52.037 0.017 0.000 0.760 812 A CB 0.183 19.195 19.000 0.020 0.000 0.995 812 A HN 0.937 nan 8.150 nan 0.000 0.501 813 K N 0.000 120.409 120.400 0.015 0.000 2.780 813 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 813 K CA 0.000 56.295 56.287 0.013 0.000 0.838 813 K CB 0.000 32.508 32.500 0.013 0.000 1.064 813 K HN 0.000 nan 8.250 nan 0.000 0.543