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 3g0j_1_A DATA FIRST_RESID 615 DATA SEQUENCE ISPKKSKYMT PMQQKLNEVY EAVKNYTDKR GRRLSAIFLR LPSRSELPDY DATA SEQUENCE YLTIKKPMDM EKIRSHMMAN KYQDIDSMVE DFVMMFNNAC TYNEPESLIY DATA SEQUENCE KDALVLHKVL LETRRDL 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 615 I HA 0.000 nan 4.170 nan 0.000 0.288 615 I C 0.000 176.112 176.117 -0.008 0.000 1.063 615 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 615 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 616 S N 7.280 122.975 115.700 -0.009 0.000 2.617 616 S HA 0.661 5.141 4.470 0.017 0.000 0.269 616 S C -2.384 172.204 174.600 -0.019 0.000 1.292 616 S CA -1.018 57.176 58.200 -0.010 0.000 1.010 616 S CB 0.492 63.686 63.200 -0.009 0.000 0.944 616 S HN 0.577 nan 8.310 nan 0.000 0.536 617 P HA 0.235 nan 4.420 nan 0.000 0.269 617 P C -0.264 177.010 177.300 -0.043 0.000 1.209 617 P CA -0.293 62.783 63.100 -0.040 0.000 0.776 617 P CB -0.042 31.622 31.700 -0.059 0.000 0.876 618 K N 1.147 121.521 120.400 -0.043 0.000 2.447 618 K HA 0.418 4.748 4.320 0.017 0.000 0.281 618 K C 0.759 177.329 176.600 -0.050 0.000 1.031 618 K CA 0.068 56.330 56.287 -0.042 0.000 1.019 618 K CB -1.111 31.366 32.500 -0.039 0.000 0.918 618 K HN 0.793 nan 8.250 nan 0.000 0.476 619 K N 1.762 122.135 120.400 -0.045 0.000 2.414 619 K HA 0.388 4.718 4.320 0.017 0.000 0.272 619 K C 0.784 177.355 176.600 -0.049 0.000 0.993 619 K CA 0.262 56.521 56.287 -0.047 0.000 0.964 619 K CB -0.150 32.327 32.500 -0.039 0.000 0.925 619 K HN 1.437 nan 8.250 nan 0.000 0.487 620 S N 0.253 115.926 115.700 -0.046 0.000 2.603 620 S HA 0.216 4.696 4.470 0.017 0.000 0.268 620 S C 1.439 176.004 174.600 -0.057 0.000 1.317 620 S CA -0.079 58.094 58.200 -0.044 0.000 1.012 620 S CB 1.584 64.768 63.200 -0.026 0.000 0.926 620 S HN 0.916 nan 8.310 nan 0.000 0.539 621 K N 0.849 121.191 120.400 -0.096 0.000 1.973 621 K HA 0.015 4.346 4.320 0.017 0.000 0.210 621 K C 0.195 176.649 176.600 -0.243 0.000 1.045 621 K CA 0.780 56.941 56.287 -0.210 0.000 0.937 621 K CB -1.458 30.862 32.500 -0.300 0.000 0.721 621 K HN 0.759 nan 8.250 nan 0.000 0.438 622 Y N 0.159 120.456 120.300 -0.006 0.000 2.496 622 Y HA 0.576 5.134 4.550 0.013 0.000 0.331 622 Y C 0.690 176.587 175.900 -0.003 0.000 1.140 622 Y CA -2.163 55.935 58.100 -0.003 0.000 1.166 622 Y CB 1.165 39.624 38.460 -0.001 0.000 1.249 622 Y HN 0.040 nan 8.280 nan 0.000 0.479 623 M N 2.407 122.120 119.600 0.187 0.000 2.157 623 M HA 0.223 4.714 4.480 0.017 0.000 0.354 623 M C 0.152 176.499 176.300 0.079 0.000 1.170 623 M CA -0.683 54.676 55.300 0.098 0.000 1.060 623 M CB 1.089 33.733 32.600 0.073 0.000 1.615 623 M HN 0.833 nan 8.290 nan 0.000 0.460 624 T N 0.726 115.316 114.554 0.061 0.000 2.795 624 T HA 0.131 4.491 4.350 0.017 0.000 0.314 624 T C -2.043 172.679 174.700 0.036 0.000 1.069 624 T CA -1.107 61.020 62.100 0.045 0.000 1.071 624 T CB 0.255 69.146 68.868 0.038 0.000 0.988 624 T HN 0.385 nan 8.240 nan 0.000 0.543 625 P HA -0.118 nan 4.420 nan 0.000 0.216 625 P C 1.763 179.081 177.300 0.030 0.000 1.153 625 P CA 0.923 64.036 63.100 0.022 0.000 0.858 625 P CB -0.123 31.586 31.700 0.014 0.000 0.789 626 M N -0.317 119.304 119.600 0.035 0.000 2.080 626 M HA -0.234 4.256 4.480 0.017 0.000 0.260 626 M C 2.026 178.359 176.300 0.055 0.000 1.068 626 M CA 1.891 57.218 55.300 0.044 0.000 1.109 626 M CB -1.308 31.323 32.600 0.051 0.000 1.342 626 M HN -0.119 nan 8.290 nan 0.000 0.405 627 Q N -0.685 119.149 119.800 0.058 0.000 2.135 627 Q HA -0.257 4.094 4.340 0.017 0.000 0.204 627 Q C 2.153 178.188 176.000 0.058 0.000 0.981 627 Q CA 2.086 57.927 55.803 0.064 0.000 0.856 627 Q CB -0.245 28.525 28.738 0.053 0.000 0.902 627 Q HN 0.689 nan 8.270 nan 0.000 0.425 628 Q N 0.342 120.171 119.800 0.048 0.000 2.079 628 Q HA -0.163 4.187 4.340 0.017 0.000 0.200 628 Q C 1.973 178.001 176.000 0.046 0.000 0.974 628 Q CA 1.139 56.969 55.803 0.045 0.000 0.840 628 Q CB -0.060 28.698 28.738 0.034 0.000 0.898 628 Q HN 0.186 nan 8.270 nan 0.000 0.430 629 K N 0.902 121.327 120.400 0.040 0.000 2.026 629 K HA -0.146 4.184 4.320 0.017 0.000 0.208 629 K C 1.992 178.619 176.600 0.044 0.000 1.048 629 K CA 0.970 57.278 56.287 0.035 0.000 0.929 629 K CB -0.070 32.446 32.500 0.026 0.000 0.713 629 K HN 0.117 nan 8.250 nan 0.000 0.439 630 L N 0.990 122.245 121.223 0.055 0.000 2.042 630 L HA -0.230 4.120 4.340 0.017 0.000 0.210 630 L C 2.333 179.275 176.870 0.120 0.000 1.076 630 L CA 1.417 56.299 54.840 0.070 0.000 0.749 630 L CB -0.570 41.536 42.059 0.079 0.000 0.893 630 L HN 0.320 nan 8.230 nan 0.000 0.432 631 N N 0.009 118.776 118.700 0.111 0.000 2.223 631 N HA -0.225 4.525 4.740 0.017 0.000 0.185 631 N C 1.765 177.369 175.510 0.156 0.000 1.016 631 N CA 1.131 54.266 53.050 0.142 0.000 0.863 631 N CB 0.059 38.598 38.487 0.086 0.000 0.983 631 N HN 0.292 nan 8.380 nan 0.000 0.429 632 E N -0.610 119.648 120.200 0.097 0.000 2.077 632 E HA -0.131 4.229 4.350 0.017 0.000 0.193 632 E C 1.668 178.301 176.600 0.055 0.000 0.989 632 E CA 1.142 57.584 56.400 0.069 0.000 0.800 632 E CB 0.117 29.840 29.700 0.039 0.000 0.746 632 E HN 0.168 nan 8.360 nan 0.000 0.452 633 V N 0.445 120.387 119.914 0.048 0.000 2.295 633 V HA -0.258 3.872 4.120 0.017 0.000 0.246 633 V C 2.090 178.171 176.094 -0.021 0.000 1.049 633 V CA 2.033 64.323 62.300 -0.017 0.000 1.024 633 V CB -0.751 31.052 31.823 -0.033 0.000 0.648 633 V HN 0.402 nan 8.190 nan 0.000 0.447 634 Y N 1.117 121.432 120.300 0.025 0.000 2.145 634 Y HA -0.202 4.356 4.550 0.013 0.000 0.286 634 Y C 2.684 178.639 175.900 0.092 0.000 1.145 634 Y CA 1.968 60.150 58.100 0.137 0.000 1.148 634 Y CB -0.042 38.552 38.460 0.223 0.000 0.981 634 Y HN 0.202 nan 8.280 nan 0.000 0.507 635 E N 0.278 120.610 120.200 0.220 0.000 2.106 635 E HA -0.182 4.178 4.350 0.017 0.000 0.192 635 E C 2.392 179.007 176.600 0.025 0.000 0.984 635 E CA 0.993 57.474 56.400 0.136 0.000 0.806 635 E CB -0.588 29.205 29.700 0.155 0.000 0.750 635 E HN 0.594 nan 8.360 nan 0.000 0.458 636 A N 1.025 123.842 122.820 -0.005 0.000 1.883 636 A HA -0.161 4.169 4.320 0.017 0.000 0.217 636 A C 2.612 180.170 177.584 -0.042 0.000 1.186 636 A CA 1.670 53.695 52.037 -0.019 0.000 0.624 636 A CB -0.691 18.280 19.000 -0.048 0.000 0.822 636 A HN 0.142 nan 8.150 nan 0.000 0.444 637 V N 0.128 119.946 119.914 -0.159 0.000 2.307 637 V HA -0.231 3.899 4.120 0.017 0.000 0.245 637 V C 2.534 178.593 176.094 -0.059 0.000 1.045 637 V CA 2.385 64.576 62.300 -0.183 0.000 1.024 637 V CB -0.690 30.877 31.823 -0.426 0.000 0.651 637 V HN 0.705 nan 8.190 nan 0.000 0.449 638 K N 0.794 121.120 120.400 -0.124 0.000 2.103 638 K HA -0.171 4.159 4.320 0.017 0.000 0.207 638 K C 1.683 178.316 176.600 0.055 0.000 1.048 638 K CA 1.903 58.163 56.287 -0.045 0.000 0.930 638 K CB -0.174 32.271 32.500 -0.090 0.000 0.716 638 K HN 0.434 nan 8.250 nan 0.000 0.444 639 N N -0.597 118.138 118.700 0.058 0.000 2.353 639 N HA -0.060 4.690 4.740 0.017 0.000 0.185 639 N C -0.536 175.013 175.510 0.065 0.000 1.098 639 N CA 0.007 53.094 53.050 0.062 0.000 0.872 639 N CB -0.023 38.492 38.487 0.047 0.000 0.970 639 N HN 0.218 nan 8.380 nan 0.000 0.467 640 Y N 2.752 123.043 120.300 -0.015 0.000 2.717 640 Y HA -0.011 4.549 4.550 0.017 0.000 0.330 640 Y C 0.511 176.412 175.900 0.001 0.000 1.217 640 Y CA -0.066 58.022 58.100 -0.019 0.000 1.506 640 Y CB 0.368 38.803 38.460 -0.042 0.000 1.268 640 Y HN -0.073 nan 8.280 nan 0.000 0.561 641 T N 3.372 117.501 114.554 -0.709 0.000 2.876 641 T HA 0.417 4.777 4.350 0.017 0.000 0.289 641 T C -0.735 173.592 174.700 -0.622 0.000 1.014 641 T CA -1.056 60.782 62.100 -0.436 0.000 0.986 641 T CB 1.563 70.301 68.868 -0.216 0.000 1.021 641 T HN 0.637 nan 8.240 nan 0.000 0.458 642 D N 1.300 121.575 120.400 -0.209 0.000 2.447 642 D HA 0.235 4.885 4.640 0.017 0.000 0.265 642 D C 1.224 177.472 176.300 -0.086 0.000 1.250 642 D CA -0.797 53.156 54.000 -0.078 0.000 1.046 642 D CB 0.668 41.507 40.800 0.065 0.000 1.095 642 D HN 0.579 nan 8.370 nan 0.000 0.555 643 K N -0.478 119.902 120.400 -0.034 0.000 2.113 643 K HA -0.172 4.158 4.320 0.017 0.000 0.208 643 K C 1.800 178.383 176.600 -0.029 0.000 1.047 643 K CA 1.208 57.477 56.287 -0.031 0.000 0.928 643 K CB -0.239 32.256 32.500 -0.008 0.000 0.716 643 K HN 0.334 nan 8.250 nan 0.000 0.446 644 R N -0.007 120.483 120.500 -0.017 0.000 2.335 644 R HA 0.024 4.374 4.340 0.017 0.000 0.223 644 R C 0.687 176.976 176.300 -0.018 0.000 0.940 644 R CA 0.397 56.490 56.100 -0.011 0.000 1.086 644 R CB 0.200 30.501 30.300 0.002 0.000 1.073 644 R HN 0.454 nan 8.270 nan 0.000 0.504 645 G N 1.810 110.588 108.800 -0.037 0.000 2.160 645 G HA2 -0.360 3.610 3.960 0.017 0.000 0.251 645 G HA3 -0.360 3.610 3.960 0.017 0.000 0.251 645 G C 0.013 174.899 174.900 -0.025 0.000 1.008 645 G CA 0.179 45.253 45.100 -0.044 0.000 0.724 645 G HN 0.383 nan 8.290 nan 0.000 0.514 646 R N 0.057 120.552 120.500 -0.009 0.000 2.340 646 R HA 0.471 4.821 4.340 0.017 0.000 0.300 646 R C 0.666 176.988 176.300 0.036 0.000 1.069 646 R CA -0.731 55.381 56.100 0.020 0.000 0.984 646 R CB 0.357 30.679 30.300 0.037 0.000 1.003 646 R HN 0.262 nan 8.270 nan 0.000 0.459 647 R N 5.595 126.126 120.500 0.052 0.000 2.220 647 R HA 0.098 4.448 4.340 0.017 0.000 0.340 647 R C 0.917 177.301 176.300 0.140 0.000 1.076 647 R CA -0.222 55.928 56.100 0.083 0.000 0.920 647 R CB 0.341 30.684 30.300 0.071 0.000 1.062 647 R HN 0.765 nan 8.270 nan 0.000 0.469 648 L N 2.446 123.795 121.223 0.210 0.000 2.191 648 L HA -0.169 4.181 4.340 0.017 0.000 0.212 648 L C 2.101 179.182 176.870 0.352 0.000 1.103 648 L CA 1.465 56.463 54.840 0.263 0.000 0.769 648 L CB -0.532 41.702 42.059 0.291 0.000 0.908 648 L HN 0.688 nan 8.230 nan 0.000 0.438 649 S N 0.035 115.929 115.700 0.324 0.000 2.507 649 S HA -0.053 4.427 4.470 0.017 0.000 0.235 649 S C 2.138 176.924 174.600 0.310 0.000 0.988 649 S CA 0.604 59.048 58.200 0.407 0.000 0.944 649 S CB -0.192 63.156 63.200 0.247 0.000 0.762 649 S HN 0.357 nan 8.310 nan 0.000 0.526 650 A N 2.063 124.986 122.820 0.172 0.000 1.908 650 A HA -0.005 4.325 4.320 0.017 0.000 0.218 650 A C 2.122 179.716 177.584 0.016 0.000 1.181 650 A CA 1.593 53.681 52.037 0.085 0.000 0.627 650 A CB -0.785 18.246 19.000 0.051 0.000 0.818 650 A HN 0.596 nan 8.150 nan 0.000 0.445 651 I N -1.967 118.545 120.570 -0.097 0.000 2.830 651 I HA -0.081 4.099 4.170 0.017 0.000 0.263 651 I C 1.218 177.121 176.117 -0.357 0.000 1.230 651 I CA 0.840 61.975 61.300 -0.276 0.000 1.480 651 I CB 0.012 37.766 38.000 -0.411 0.000 1.095 651 I HN 0.289 nan 8.210 nan 0.000 0.455 652 F N -0.375 119.611 119.950 0.061 0.000 2.789 652 F HA 0.114 4.650 4.527 0.015 0.000 0.300 652 F C 1.827 177.636 175.800 0.014 0.000 1.132 652 F CA 0.333 58.358 58.000 0.042 0.000 1.404 652 F CB -0.445 38.621 39.000 0.110 0.000 1.114 652 F HN -0.045 nan 8.300 nan 0.000 0.584 653 L N -0.629 120.684 121.223 0.151 0.000 2.017 653 L HA -0.090 4.260 4.340 0.017 0.000 0.208 653 L C 0.846 177.760 176.870 0.074 0.000 1.073 653 L CA 1.201 56.116 54.840 0.124 0.000 0.745 653 L CB -0.188 41.935 42.059 0.107 0.000 0.894 653 L HN -0.010 nan 8.230 nan 0.000 0.432 654 R N -0.386 120.131 120.500 0.028 0.000 2.510 654 R HA 0.407 4.757 4.340 0.017 0.000 0.287 654 R C -1.274 175.000 176.300 -0.042 0.000 1.084 654 R CA -0.316 55.787 56.100 0.005 0.000 0.934 654 R CB 1.014 31.322 30.300 0.013 0.000 1.201 654 R HN -0.059 nan 8.270 nan 0.000 0.431 655 L N 5.782 126.969 121.223 -0.059 0.000 2.461 655 L HA 0.346 4.696 4.340 0.017 0.000 0.272 655 L C -1.579 175.250 176.870 -0.068 0.000 1.197 655 L CA -1.505 53.254 54.840 -0.136 0.000 0.836 655 L CB 0.610 42.574 42.059 -0.158 0.000 1.105 655 L HN 0.555 nan 8.230 nan 0.000 0.477 656 P HA 0.059 nan 4.420 nan 0.000 0.271 656 P C -0.692 176.669 177.300 0.101 0.000 1.233 656 P CA -0.458 62.632 63.100 -0.016 0.000 0.789 656 P CB 0.583 32.256 31.700 -0.045 0.000 0.951 657 S N 0.967 116.710 115.700 0.072 0.000 2.608 657 S HA 0.167 4.647 4.470 0.017 0.000 0.261 657 S C 1.231 175.846 174.600 0.024 0.000 1.314 657 S CA -0.353 57.872 58.200 0.042 0.000 0.992 657 S CB 0.476 63.666 63.200 -0.017 0.000 0.935 657 S HN 0.289 nan 8.310 nan 0.000 0.564 658 R N 0.434 120.761 120.500 -0.287 0.000 2.127 658 R HA -0.088 4.262 4.340 0.017 0.000 0.238 658 R C 2.660 178.896 176.300 -0.108 0.000 1.134 658 R CA 1.441 57.297 56.100 -0.407 0.000 0.975 658 R CB -0.720 29.253 30.300 -0.544 0.000 0.865 658 R HN 0.770 nan 8.270 nan 0.000 0.447 659 S N 0.571 116.227 115.700 -0.072 0.000 2.406 659 S HA -0.119 4.361 4.470 0.017 0.000 0.228 659 S C 1.634 176.240 174.600 0.009 0.000 1.020 659 S CA 1.074 59.258 58.200 -0.026 0.000 0.965 659 S CB 0.110 63.294 63.200 -0.027 0.000 0.798 659 S HN 0.326 nan 8.310 nan 0.000 0.488 660 E N -0.547 119.666 120.200 0.022 0.000 2.122 660 E HA 0.111 4.472 4.350 0.017 0.000 0.190 660 E C -0.118 176.518 176.600 0.060 0.000 0.977 660 E CA 0.549 56.970 56.400 0.035 0.000 0.820 660 E CB 0.161 29.875 29.700 0.024 0.000 0.770 660 E HN 0.303 nan 8.360 nan 0.000 0.462 661 L N 1.048 122.336 121.223 0.107 0.000 2.551 661 L HA 0.216 4.566 4.340 0.017 0.000 0.248 661 L C -2.284 174.735 176.870 0.248 0.000 1.509 661 L CA -1.459 53.464 54.840 0.138 0.000 0.842 661 L CB 1.383 43.471 42.059 0.048 0.000 1.087 661 L HN -0.155 nan 8.230 nan 0.000 0.512 662 P HA -0.079 nan 4.420 nan 0.000 0.219 662 P C 0.544 177.974 177.300 0.218 0.000 1.150 662 P CA 1.046 64.257 63.100 0.185 0.000 0.814 662 P CB 0.461 32.217 31.700 0.093 0.000 0.787 663 D N -1.089 119.430 120.400 0.198 0.000 2.178 663 D HA -0.173 4.477 4.640 0.017 0.000 0.202 663 D C 1.988 178.403 176.300 0.191 0.000 0.974 663 D CA 0.910 55.028 54.000 0.195 0.000 0.841 663 D CB -0.906 40.030 40.800 0.227 0.000 0.953 663 D HN 0.201 nan 8.370 nan 0.000 0.478 664 Y N 0.631 120.919 120.300 -0.021 0.000 2.128 664 Y HA -0.324 4.237 4.550 0.018 0.000 0.284 664 Y C 1.880 177.640 175.900 -0.233 0.000 1.154 664 Y CA 1.677 59.546 58.100 -0.385 0.000 1.149 664 Y CB -0.495 37.534 38.460 -0.718 0.000 0.976 664 Y HN -0.032 nan 8.280 nan 0.000 0.505 665 Y N -0.264 120.042 120.300 0.009 0.000 2.574 665 Y HA -0.087 4.472 4.550 0.016 0.000 0.294 665 Y C 1.611 177.469 175.900 -0.069 0.000 1.142 665 Y CA 0.840 58.924 58.100 -0.028 0.000 1.314 665 Y CB -0.106 38.383 38.460 0.049 0.000 0.991 665 Y HN 0.163 nan 8.280 nan 0.000 0.555 666 L N -1.546 119.721 121.223 0.074 0.000 2.640 666 L HA 0.100 4.450 4.340 0.017 0.000 0.230 666 L C 1.309 178.171 176.870 -0.013 0.000 1.123 666 L CA 0.326 55.188 54.840 0.037 0.000 0.900 666 L CB 0.016 42.111 42.059 0.059 0.000 1.146 666 L HN 0.049 nan 8.230 nan 0.000 0.484 667 T N 0.240 114.744 114.554 -0.082 0.000 3.023 667 T HA 0.251 4.611 4.350 0.017 0.000 0.249 667 T C 0.578 175.193 174.700 -0.142 0.000 1.050 667 T CA 0.210 62.267 62.100 -0.072 0.000 1.088 667 T CB 0.220 69.105 68.868 0.028 0.000 0.946 667 T HN 0.186 nan 8.240 nan 0.000 0.480 668 I N -1.693 118.716 120.570 -0.268 0.000 2.693 668 I HA 0.564 4.745 4.170 0.017 0.000 0.303 668 I C 0.658 176.691 176.117 -0.140 0.000 1.025 668 I CA -0.972 60.184 61.300 -0.239 0.000 1.086 668 I CB 2.006 39.765 38.000 -0.402 0.000 1.268 668 I HN -0.335 nan 8.210 nan 0.000 0.440 669 K N 1.500 121.849 120.400 -0.086 0.000 2.116 669 K HA 0.099 4.429 4.320 0.017 0.000 0.203 669 K C 0.317 176.900 176.600 -0.028 0.000 1.052 669 K CA 1.153 57.414 56.287 -0.043 0.000 0.952 669 K CB 0.099 32.581 32.500 -0.030 0.000 0.729 669 K HN 0.566 nan 8.250 nan 0.000 0.446 670 K N 1.247 121.623 120.400 -0.040 0.000 2.716 670 K HA 0.200 4.530 4.320 0.017 0.000 0.249 670 K C -2.875 173.714 176.600 -0.020 0.000 1.004 670 K CA -1.977 54.300 56.287 -0.016 0.000 0.968 670 K CB 1.563 34.051 32.500 -0.019 0.000 1.214 670 K HN -0.213 nan 8.250 nan 0.000 0.476 671 P HA 0.116 nan 4.420 nan 0.000 0.271 671 P C -0.916 176.392 177.300 0.013 0.000 1.218 671 P CA -0.410 62.706 63.100 0.027 0.000 0.780 671 P CB 0.849 32.607 31.700 0.098 0.000 0.901 672 M N 2.827 122.425 119.600 -0.003 0.000 2.421 672 M HA 0.410 4.900 4.480 0.017 0.000 0.287 672 M C -2.002 174.265 176.300 -0.055 0.000 1.183 672 M CA -0.502 54.768 55.300 -0.051 0.000 0.916 672 M CB 1.957 34.496 32.600 -0.102 0.000 1.701 672 M HN 0.407 nan 8.290 nan 0.000 0.470 673 D N 2.404 122.764 120.400 -0.067 0.000 2.579 673 D HA 0.413 5.063 4.640 0.017 0.000 0.257 673 D C 0.180 176.436 176.300 -0.073 0.000 1.176 673 D CA -0.629 53.344 54.000 -0.044 0.000 0.914 673 D CB 0.714 41.514 40.800 -0.001 0.000 1.431 673 D HN 0.668 nan 8.370 nan 0.000 0.454 674 M N -0.134 119.458 119.600 -0.012 0.000 2.296 674 M HA -0.069 4.421 4.480 0.017 0.000 0.265 674 M C 1.239 177.635 176.300 0.160 0.000 1.064 674 M CA 1.124 56.452 55.300 0.047 0.000 1.109 674 M CB -0.142 32.542 32.600 0.139 0.000 1.396 674 M HN 0.418 nan 8.290 nan 0.000 0.430 675 E N 0.604 120.869 120.200 0.108 0.000 2.106 675 E HA -0.177 4.183 4.350 0.017 0.000 0.192 675 E C 1.815 178.440 176.600 0.041 0.000 0.984 675 E CA 1.079 57.530 56.400 0.084 0.000 0.806 675 E CB -0.330 29.407 29.700 0.062 0.000 0.750 675 E HN 0.492 nan 8.360 nan 0.000 0.458 676 K N 0.710 121.120 120.400 0.017 0.000 2.063 676 K HA -0.113 4.217 4.320 0.017 0.000 0.208 676 K C 2.245 178.850 176.600 0.007 0.000 1.048 676 K CA 1.039 57.325 56.287 -0.003 0.000 0.928 676 K CB -0.119 32.364 32.500 -0.028 0.000 0.713 676 K HN 0.039 nan 8.250 nan 0.000 0.442 677 I N 0.437 121.009 120.570 0.003 0.000 2.202 677 I HA -0.267 3.913 4.170 0.017 0.000 0.242 677 I C 2.777 178.976 176.117 0.136 0.000 1.091 677 I CA 1.005 62.352 61.300 0.077 0.000 1.368 677 I CB -0.308 37.618 38.000 -0.123 0.000 1.058 677 I HN 0.243 nan 8.210 nan 0.000 0.410 678 R N 0.823 121.334 120.500 0.019 0.000 2.083 678 R HA -0.171 4.179 4.340 0.017 0.000 0.237 678 R C 2.394 178.640 176.300 -0.090 0.000 1.137 678 R CA 2.134 58.100 56.100 -0.223 0.000 0.951 678 R CB -0.162 29.950 30.300 -0.313 0.000 0.851 678 R HN 0.244 nan 8.270 nan 0.000 0.434 679 S N -0.543 115.142 115.700 -0.026 0.000 2.383 679 S HA -0.156 4.325 4.470 0.017 0.000 0.227 679 S C 1.611 176.201 174.600 -0.017 0.000 1.026 679 S CA 1.367 59.554 58.200 -0.022 0.000 0.981 679 S CB -0.413 62.783 63.200 -0.007 0.000 0.818 679 S HN 0.537 nan 8.310 nan 0.000 0.472 680 H N 1.268 120.271 119.070 -0.112 0.000 2.353 680 H HA 0.069 4.635 4.556 0.016 0.000 0.300 680 H C 2.122 177.336 175.328 -0.191 0.000 1.090 680 H CA 1.874 57.781 56.048 -0.234 0.000 1.327 680 H CB -0.219 29.288 29.762 -0.424 0.000 1.383 680 H HN 0.321 nan 8.280 nan 0.000 0.508 681 M N -0.775 118.885 119.600 0.100 0.000 2.086 681 M HA -0.166 4.325 4.480 0.017 0.000 0.261 681 M C 1.251 177.566 176.300 0.026 0.000 1.067 681 M CA 1.611 57.032 55.300 0.200 0.000 1.116 681 M CB 0.124 32.859 32.600 0.225 0.000 1.348 681 M HN 0.286 nan 8.290 nan 0.000 0.407 682 M N 0.070 119.651 119.600 -0.032 0.000 2.394 682 M HA 0.012 4.502 4.480 0.017 0.000 0.264 682 M C 2.031 178.293 176.300 -0.063 0.000 1.073 682 M CA 1.151 56.424 55.300 -0.046 0.000 1.111 682 M CB -1.474 31.093 32.600 -0.056 0.000 1.401 682 M HN 0.464 nan 8.290 nan 0.000 0.448 683 A N 0.075 122.831 122.820 -0.107 0.000 2.238 683 A HA 0.046 4.376 4.320 0.017 0.000 0.208 683 A C 0.959 178.451 177.584 -0.154 0.000 1.177 683 A CA 0.475 52.431 52.037 -0.134 0.000 0.804 683 A CB -0.704 18.192 19.000 -0.173 0.000 0.823 683 A HN 0.599 nan 8.150 nan 0.000 0.482 684 N N -1.324 117.301 118.700 -0.126 0.000 2.776 684 N HA -0.171 4.579 4.740 0.017 0.000 0.249 684 N C 0.508 175.926 175.510 -0.153 0.000 1.111 684 N CA 1.576 54.575 53.050 -0.086 0.000 0.711 684 N CB -1.524 36.934 38.487 -0.049 0.000 1.065 684 N HN 0.667 nan 8.380 nan 0.000 0.556 685 K N -1.161 119.029 120.400 -0.350 0.000 2.323 685 K HA 0.052 4.382 4.320 0.017 0.000 0.197 685 K C -0.114 176.313 176.600 -0.289 0.000 1.043 685 K CA 0.380 56.355 56.287 -0.520 0.000 0.997 685 K CB 0.173 31.935 32.500 -1.229 0.000 0.807 685 K HN 0.231 nan 8.250 nan 0.000 0.497 686 Y N 2.086 122.355 120.300 -0.052 0.000 2.496 686 Y HA -0.023 4.536 4.550 0.015 0.000 0.334 686 Y C 1.369 177.297 175.900 0.046 0.000 1.080 686 Y CA -0.025 58.130 58.100 0.093 0.000 1.355 686 Y CB 0.695 39.232 38.460 0.129 0.000 1.193 686 Y HN -0.028 nan 8.280 nan 0.000 0.523 687 Q N 1.792 121.727 119.800 0.226 0.000 2.398 687 Q HA 0.059 4.410 4.340 0.017 0.000 0.204 687 Q C -0.284 175.782 176.000 0.111 0.000 0.932 687 Q CA 0.583 56.462 55.803 0.126 0.000 0.916 687 Q CB 0.123 28.917 28.738 0.093 0.000 1.024 687 Q HN 0.845 nan 8.270 nan 0.000 0.504 688 D N -2.626 117.852 120.400 0.130 0.000 2.665 688 D HA 0.118 4.768 4.640 0.017 0.000 0.287 688 D C 0.695 177.020 176.300 0.041 0.000 1.266 688 D CA -0.719 53.326 54.000 0.074 0.000 0.830 688 D CB 0.159 40.993 40.800 0.056 0.000 1.356 688 D HN -0.287 nan 8.370 nan 0.000 0.437 689 I N 0.466 121.043 120.570 0.012 0.000 2.252 689 I HA -0.153 4.027 4.170 0.017 0.000 0.245 689 I C 1.240 177.334 176.117 -0.038 0.000 1.102 689 I CA 1.189 62.475 61.300 -0.025 0.000 1.385 689 I CB -1.022 36.970 38.000 -0.013 0.000 1.064 689 I HN 0.445 nan 8.210 nan 0.000 0.414 690 D N 0.954 121.351 120.400 -0.005 0.000 2.149 690 D HA -0.145 4.505 4.640 0.017 0.000 0.198 690 D C 2.389 178.693 176.300 0.007 0.000 0.990 690 D CA 1.717 55.720 54.000 0.004 0.000 0.839 690 D CB -0.099 40.712 40.800 0.018 0.000 0.948 690 D HN 0.397 nan 8.370 nan 0.000 0.460 691 S N -0.052 115.661 115.700 0.021 0.000 2.382 691 S HA -0.169 4.311 4.470 0.017 0.000 0.228 691 S C 2.022 176.600 174.600 -0.036 0.000 1.027 691 S CA 0.863 59.108 58.200 0.075 0.000 0.991 691 S CB -0.336 63.003 63.200 0.231 0.000 0.823 691 S HN 0.243 nan 8.310 nan 0.000 0.469 692 M N 1.145 120.527 119.600 -0.363 0.000 2.236 692 M HA 0.014 4.504 4.480 0.017 0.000 0.266 692 M C 1.970 178.244 176.300 -0.044 0.000 1.070 692 M CA 1.182 56.135 55.300 -0.578 0.000 1.137 692 M CB -0.293 31.789 32.600 -0.863 0.000 1.378 692 M HN 0.275 nan 8.290 nan 0.000 0.426 693 V N 1.086 121.007 119.914 0.012 0.000 2.332 693 V HA -0.294 3.836 4.120 0.017 0.000 0.248 693 V C 1.968 178.134 176.094 0.119 0.000 1.055 693 V CA 2.157 64.518 62.300 0.101 0.000 1.038 693 V CB -0.891 30.950 31.823 0.030 0.000 0.651 693 V HN 0.542 nan 8.190 nan 0.000 0.450 694 E N -0.228 120.010 120.200 0.063 0.000 2.118 694 E HA -0.245 4.115 4.350 0.017 0.000 0.195 694 E C 1.970 178.593 176.600 0.039 0.000 0.992 694 E CA 1.493 57.927 56.400 0.058 0.000 0.804 694 E CB -0.188 29.539 29.700 0.045 0.000 0.741 694 E HN 0.612 nan 8.360 nan 0.000 0.458 695 D N -0.050 120.359 120.400 0.015 0.000 2.117 695 D HA -0.116 4.534 4.640 0.017 0.000 0.198 695 D C 1.679 177.888 176.300 -0.153 0.000 0.982 695 D CA 0.810 54.771 54.000 -0.065 0.000 0.828 695 D CB -0.253 40.507 40.800 -0.067 0.000 0.967 695 D HN 0.090 nan 8.370 nan 0.000 0.464 696 F N 0.868 120.733 119.950 -0.142 0.000 2.134 696 F HA -0.176 4.359 4.527 0.014 0.000 0.299 696 F C 2.509 178.139 175.800 -0.282 0.000 1.097 696 F CA 0.631 58.446 58.000 -0.308 0.000 1.264 696 F CB -0.631 38.273 39.000 -0.160 0.000 1.001 696 F HN -0.170 nan 8.300 nan 0.000 0.479 697 V N -0.023 119.997 119.914 0.176 0.000 2.287 697 V HA -0.380 3.750 4.120 0.017 0.000 0.248 697 V C 2.409 178.522 176.094 0.031 0.000 1.053 697 V CA 2.133 64.544 62.300 0.185 0.000 1.027 697 V CB -0.628 31.302 31.823 0.178 0.000 0.646 697 V HN 0.395 nan 8.190 nan 0.000 0.447 698 M N -0.898 118.689 119.600 -0.020 0.000 2.108 698 M HA -0.256 4.234 4.480 0.017 0.000 0.261 698 M C 2.235 178.489 176.300 -0.078 0.000 1.066 698 M CA 2.217 57.490 55.300 -0.046 0.000 1.107 698 M CB -0.199 32.372 32.600 -0.048 0.000 1.356 698 M HN 0.375 nan 8.290 nan 0.000 0.406 699 M N -0.279 119.212 119.600 -0.181 0.000 2.117 699 M HA -0.224 4.266 4.480 0.017 0.000 0.262 699 M C 1.474 177.689 176.300 -0.142 0.000 1.065 699 M CA 1.858 57.024 55.300 -0.223 0.000 1.114 699 M CB -0.165 32.170 32.600 -0.442 0.000 1.361 699 M HN 0.264 nan 8.290 nan 0.000 0.408 700 F N 0.262 120.175 119.950 -0.061 0.000 2.206 700 F HA -0.072 4.464 4.527 0.015 0.000 0.298 700 F C 2.196 177.923 175.800 -0.121 0.000 1.090 700 F CA 1.305 59.228 58.000 -0.130 0.000 1.323 700 F CB -1.458 37.427 39.000 -0.193 0.000 1.028 700 F HN 0.296 nan 8.300 nan 0.000 0.492 701 N N 0.510 119.234 118.700 0.041 0.000 2.104 701 N HA -0.195 4.555 4.740 0.017 0.000 0.190 701 N C 1.569 177.088 175.510 0.015 0.000 1.024 701 N CA 1.480 54.513 53.050 -0.029 0.000 0.853 701 N CB -0.233 38.223 38.487 -0.051 0.000 1.008 701 N HN 0.028 nan 8.380 nan 0.000 0.424 702 N N 0.225 118.950 118.700 0.042 0.000 2.120 702 N HA -0.094 4.656 4.740 0.017 0.000 0.188 702 N C 1.524 177.140 175.510 0.177 0.000 1.024 702 N CA 1.307 54.394 53.050 0.063 0.000 0.852 702 N CB -0.722 37.804 38.487 0.065 0.000 1.003 702 N HN 0.373 nan 8.380 nan 0.000 0.424 703 A N 0.374 123.345 122.820 0.251 0.000 1.902 703 A HA -0.139 4.191 4.320 0.017 0.000 0.217 703 A C 2.501 180.241 177.584 0.261 0.000 1.181 703 A CA 1.338 53.586 52.037 0.351 0.000 0.623 703 A CB -0.944 18.368 19.000 0.519 0.000 0.818 703 A HN 0.459 nan 8.150 nan 0.000 0.443 704 C N -0.963 118.384 119.300 0.078 0.000 2.456 704 C HA 0.010 4.480 4.460 0.017 0.000 0.279 704 C C 2.877 177.959 174.990 0.154 0.000 1.427 704 C CA 1.169 60.147 59.018 -0.066 0.000 1.778 704 C CB -1.476 25.968 27.740 -0.494 0.000 1.842 704 C HN 0.650 nan 8.230 nan 0.000 0.531 705 T N -0.140 114.490 114.554 0.128 0.000 2.732 705 T HA -0.168 4.192 4.350 0.017 0.000 0.261 705 T C 1.643 176.445 174.700 0.169 0.000 1.040 705 T CA 1.551 63.723 62.100 0.120 0.000 1.145 705 T CB -0.414 68.489 68.868 0.057 0.000 0.866 705 T HN 0.619 nan 8.240 nan 0.000 0.427 706 Y N 2.264 122.612 120.300 0.080 0.000 2.286 706 Y HA 0.177 4.737 4.550 0.017 0.000 0.293 706 Y C 0.800 176.779 175.900 0.133 0.000 1.124 706 Y CA 0.284 58.435 58.100 0.085 0.000 1.178 706 Y CB -0.048 38.497 38.460 0.141 0.000 1.010 706 Y HN 0.072 nan 8.280 nan 0.000 0.536 707 N N 1.675 120.490 118.700 0.193 0.000 2.508 707 N HA 0.088 4.839 4.740 0.017 0.000 0.285 707 N C -0.853 174.731 175.510 0.124 0.000 1.144 707 N CA -0.334 52.785 53.050 0.114 0.000 0.978 707 N CB 0.913 39.560 38.487 0.267 0.000 1.180 707 N HN 0.305 nan 8.380 nan 0.000 0.484 708 E N 0.973 121.161 120.200 -0.020 0.000 2.366 708 E HA 0.085 4.445 4.350 0.017 0.000 0.266 708 E C -1.436 174.909 176.600 -0.424 0.000 1.051 708 E CA -1.559 54.754 56.400 -0.145 0.000 0.884 708 E CB 0.745 30.365 29.700 -0.134 0.000 1.006 708 E HN 0.314 nan 8.360 nan 0.000 0.417 709 P HA -0.163 nan 4.420 nan 0.000 0.219 709 P C 0.187 177.106 177.300 -0.635 0.000 1.146 709 P CA 1.184 63.441 63.100 -1.404 0.000 0.808 709 P CB 0.257 31.496 31.700 -0.768 0.000 0.779 710 E N -0.597 119.406 120.200 -0.329 0.000 2.482 710 E HA -0.016 4.344 4.350 0.017 0.000 0.196 710 E C 0.677 177.225 176.600 -0.086 0.000 1.047 710 E CA 0.183 56.488 56.400 -0.158 0.000 0.869 710 E CB -0.549 29.085 29.700 -0.110 0.000 0.836 710 E HN 0.292 nan 8.360 nan 0.000 0.520 711 S N -0.019 115.635 115.700 -0.077 0.000 2.584 711 S HA 0.138 4.618 4.470 0.017 0.000 0.273 711 S C 1.045 175.696 174.600 0.085 0.000 1.311 711 S CA -0.790 57.421 58.200 0.017 0.000 1.034 711 S CB 1.371 64.599 63.200 0.047 0.000 0.939 711 S HN 0.080 nan 8.310 nan 0.000 0.513 712 L N 3.303 124.571 121.223 0.074 0.000 2.013 712 L HA -0.041 4.309 4.340 0.017 0.000 0.212 712 L C 2.140 179.094 176.870 0.139 0.000 1.073 712 L CA 1.742 56.638 54.840 0.093 0.000 0.753 712 L CB -0.846 41.249 42.059 0.060 0.000 0.890 712 L HN 0.959 nan 8.230 nan 0.000 0.432 713 I N -1.936 118.714 120.570 0.133 0.000 2.208 713 I HA -0.366 3.815 4.170 0.017 0.000 0.245 713 I C 2.421 178.720 176.117 0.303 0.000 1.097 713 I CA 1.531 62.926 61.300 0.158 0.000 1.363 713 I CB -0.226 37.821 38.000 0.079 0.000 1.051 713 I HN 0.441 nan 8.210 nan 0.000 0.413 714 Y N 1.878 122.261 120.300 0.138 0.000 2.181 714 Y HA -0.278 4.282 4.550 0.017 0.000 0.288 714 Y C 2.342 178.299 175.900 0.095 0.000 1.146 714 Y CA 1.924 60.102 58.100 0.130 0.000 1.164 714 Y CB -0.310 38.199 38.460 0.082 0.000 0.982 714 Y HN 0.088 nan 8.280 nan 0.000 0.515 715 K N -0.282 120.342 120.400 0.373 0.000 2.097 715 K HA -0.144 4.186 4.320 0.017 0.000 0.205 715 K C 1.665 178.333 176.600 0.112 0.000 1.050 715 K CA 1.453 57.881 56.287 0.236 0.000 0.938 715 K CB -0.143 32.458 32.500 0.167 0.000 0.718 715 K HN 0.272 nan 8.250 nan 0.000 0.442 716 D N 0.756 121.246 120.400 0.150 0.000 2.144 716 D HA -0.102 4.548 4.640 0.017 0.000 0.200 716 D C 1.825 178.126 176.300 0.002 0.000 0.978 716 D CA 1.150 55.232 54.000 0.136 0.000 0.833 716 D CB -0.160 40.814 40.800 0.291 0.000 0.961 716 D HN 0.195 nan 8.370 nan 0.000 0.470 717 A N 0.599 123.460 122.820 0.067 0.000 1.933 717 A HA -0.127 4.204 4.320 0.017 0.000 0.218 717 A C 2.350 179.639 177.584 -0.493 0.000 1.175 717 A CA 0.904 52.783 52.037 -0.264 0.000 0.628 717 A CB -0.708 18.337 19.000 0.074 0.000 0.814 717 A HN 0.216 nan 8.150 nan 0.000 0.444 718 L N -0.715 120.343 121.223 -0.275 0.000 2.093 718 L HA -0.137 4.214 4.340 0.017 0.000 0.208 718 L C 2.497 179.223 176.870 -0.240 0.000 1.085 718 L CA 0.943 55.652 54.840 -0.219 0.000 0.755 718 L CB -0.536 41.458 42.059 -0.107 0.000 0.904 718 L HN 0.245 nan 8.230 nan 0.000 0.435 719 V N -0.006 119.754 119.914 -0.257 0.000 2.307 719 V HA -0.249 3.881 4.120 0.017 0.000 0.245 719 V C 2.350 178.135 176.094 -0.514 0.000 1.045 719 V CA 1.486 63.598 62.300 -0.314 0.000 1.024 719 V CB -0.325 31.356 31.823 -0.237 0.000 0.651 719 V HN 0.333 nan 8.190 nan 0.000 0.449 720 L N -0.461 120.373 121.223 -0.648 0.000 2.141 720 L HA -0.186 4.164 4.340 0.017 0.000 0.209 720 L C 2.593 178.964 176.870 -0.830 0.000 1.094 720 L CA 1.737 56.106 54.840 -0.786 0.000 0.763 720 L CB -0.875 40.681 42.059 -0.839 0.000 0.908 720 L HN 0.524 nan 8.230 nan 0.000 0.437 721 H N 0.993 119.421 119.070 -1.069 0.000 2.352 721 H HA -0.237 4.329 4.556 0.016 0.000 0.299 721 H C 2.292 177.424 175.328 -0.328 0.000 1.097 721 H CA 2.006 57.715 56.048 -0.566 0.000 1.311 721 H CB 0.295 29.813 29.762 -0.406 0.000 1.377 721 H HN 0.237 nan 8.280 nan 0.000 0.504 722 K N 0.265 120.416 120.400 -0.416 0.000 2.057 722 K HA -0.086 4.244 4.320 0.017 0.000 0.207 722 K C 2.295 178.687 176.600 -0.348 0.000 1.049 722 K CA 1.269 57.334 56.287 -0.369 0.000 0.931 722 K CB 0.047 32.394 32.500 -0.254 0.000 0.714 722 K HN 0.094 nan 8.250 nan 0.000 0.440 723 V N 1.748 121.426 119.914 -0.394 0.000 2.332 723 V HA -0.262 3.868 4.120 0.017 0.000 0.248 723 V C 2.255 178.177 176.094 -0.286 0.000 1.055 723 V CA 1.687 63.780 62.300 -0.345 0.000 1.038 723 V CB -0.435 31.112 31.823 -0.460 0.000 0.651 723 V HN 0.382 nan 8.190 nan 0.000 0.450 724 L N -0.366 120.663 121.223 -0.324 0.000 1.994 724 L HA -0.152 4.198 4.340 0.017 0.000 0.208 724 L C 2.202 178.927 176.870 -0.242 0.000 1.071 724 L CA 2.013 56.675 54.840 -0.296 0.000 0.745 724 L CB -0.436 41.480 42.059 -0.239 0.000 0.892 724 L HN 0.195 nan 8.230 nan 0.000 0.431 725 L N -0.814 120.241 121.223 -0.280 0.000 2.093 725 L HA -0.154 4.196 4.340 0.017 0.000 0.208 725 L C 2.538 179.307 176.870 -0.167 0.000 1.085 725 L CA 1.304 56.007 54.840 -0.228 0.000 0.755 725 L CB -0.667 41.209 42.059 -0.304 0.000 0.904 725 L HN 0.366 nan 8.230 nan 0.000 0.435 726 E N -0.253 119.843 120.200 -0.173 0.000 2.077 726 E HA -0.181 4.179 4.350 0.017 0.000 0.193 726 E C 2.099 178.638 176.600 -0.101 0.000 0.989 726 E CA 1.797 58.123 56.400 -0.123 0.000 0.800 726 E CB -0.126 29.502 29.700 -0.119 0.000 0.746 726 E HN 0.436 nan 8.360 nan 0.000 0.452 727 T N 0.901 115.385 114.554 -0.117 0.000 2.746 727 T HA -0.208 4.152 4.350 0.017 0.000 0.267 727 T C 1.845 176.498 174.700 -0.078 0.000 1.039 727 T CA 1.490 63.534 62.100 -0.093 0.000 1.142 727 T CB -0.197 68.603 68.868 -0.113 0.000 0.866 727 T HN 0.164 nan 8.240 nan 0.000 0.444 728 R N 1.009 121.454 120.500 -0.091 0.000 2.081 728 R HA -0.031 4.319 4.340 0.017 0.000 0.235 728 R C 2.611 178.879 176.300 -0.052 0.000 1.131 728 R CA 1.272 57.332 56.100 -0.067 0.000 0.960 728 R CB -0.203 30.056 30.300 -0.067 0.000 0.856 728 R HN 0.248 nan 8.270 nan 0.000 0.436 729 R N 0.279 120.743 120.500 -0.061 0.000 2.091 729 R HA -0.152 4.198 4.340 0.017 0.000 0.238 729 R C 0.941 177.218 176.300 -0.038 0.000 1.136 729 R CA 2.179 58.250 56.100 -0.048 0.000 0.959 729 R CB -0.208 30.059 30.300 -0.055 0.000 0.856 729 R HN 0.308 nan 8.270 nan 0.000 0.437 730 D N 0.329 120.705 120.400 -0.040 0.000 2.317 730 D HA 0.022 4.672 4.640 0.017 0.000 0.211 730 D C 0.861 177.147 176.300 -0.023 0.000 0.966 730 D CA 0.473 54.456 54.000 -0.030 0.000 0.876 730 D CB 0.127 40.909 40.800 -0.030 0.000 0.927 730 D HN 0.231 nan 8.370 nan 0.000 0.519 731 L N 0.000 121.208 121.223 -0.025 0.000 2.949 731 L HA 0.000 4.350 4.340 0.017 0.000 0.249 731 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 731 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 731 L HN 0.000 nan 8.230 nan 0.000 0.502