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 2koh_1_A DATA FIRST_RESID 579 DATA SEQUENCE GSDGTREFLT FEVPLNDSGS AGLGVSVKGN RSKENHADLG IFVKSIINGG DATA SEQUENCE AASKDGRLRV NDQLIAVNGE SLLGKANQEA METLRRSMST EGNKRGMIQL DATA SEQUENCE IVARRISRCN E 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 579 G HA2 0.000 nan 3.960 nan 0.000 0.244 579 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 579 G C 0.000 174.897 174.900 -0.005 0.000 0.946 579 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 580 S N 1.875 117.573 115.700 -0.003 0.000 2.733 580 S HA 0.338 4.806 4.470 -0.003 0.000 0.294 580 S C -1.259 173.343 174.600 0.003 0.000 1.149 580 S CA 0.060 58.259 58.200 -0.001 0.000 1.034 580 S CB 1.857 65.056 63.200 -0.002 0.000 1.015 580 S HN -0.064 8.245 8.310 -0.002 0.000 0.486 581 D N 5.295 125.697 120.400 0.004 0.000 3.018 581 D HA 0.037 4.681 4.640 0.007 0.000 0.198 581 D C 0.268 176.575 176.300 0.011 0.000 1.474 581 D CA 0.677 54.681 54.000 0.007 0.000 1.429 581 D CB 1.045 41.848 40.800 0.006 0.000 1.289 581 D HN 0.245 8.618 8.370 0.003 0.000 0.310 582 G N 0.013 108.821 108.800 0.012 0.000 4.804 582 G HA2 0.160 4.306 3.960 0.021 0.000 0.310 582 G HA3 0.160 4.130 3.960 0.017 0.000 0.310 582 G C -0.733 174.180 174.900 0.021 0.000 1.389 582 G CA -0.529 44.582 45.100 0.018 0.000 1.106 582 G HN -0.290 8.005 8.290 0.009 0.000 0.595 583 T N -0.077 114.489 114.554 0.019 0.000 2.902 583 T HA 0.147 4.506 4.350 0.015 0.000 0.280 583 T C -1.314 173.408 174.700 0.037 0.000 0.992 583 T CA -1.582 60.529 62.100 0.017 0.000 1.015 583 T CB 1.650 70.518 68.868 0.000 0.000 1.044 583 T HN -0.552 7.631 8.240 0.017 0.067 0.520 584 R N 2.649 123.178 120.500 0.047 0.000 2.599 584 R HA 0.772 5.341 4.340 0.095 -0.172 0.295 584 R C -0.867 175.495 176.300 0.102 0.000 0.963 584 R CA -1.703 54.457 56.100 0.100 0.000 0.883 584 R CB 2.675 33.069 30.300 0.156 0.000 1.171 584 R HN 0.053 8.338 8.270 0.025 0.000 0.450 585 E N 2.021 122.307 120.200 0.143 0.000 2.207 585 E HA 0.380 4.754 4.350 0.040 0.000 0.270 585 E C -1.764 175.042 176.600 0.343 0.000 0.927 585 E CA -2.299 54.182 56.400 0.136 0.000 0.799 585 E CB 2.844 32.588 29.700 0.074 0.000 1.172 585 E HN 0.779 9.118 8.360 0.141 0.106 0.404 586 F N 1.498 121.418 119.950 -0.050 0.000 2.404 586 F HA 0.618 5.265 4.527 -0.070 -0.162 0.354 586 F C 0.410 176.131 175.800 -0.132 0.000 1.122 586 F CA -2.498 55.455 58.000 -0.078 0.000 1.080 586 F CB 0.489 39.447 39.000 -0.070 0.000 1.131 586 F HN 0.312 8.717 8.300 0.177 0.000 0.471 587 L N 4.772 125.957 121.223 -0.064 0.000 2.329 587 L HA 0.442 4.651 4.340 -0.218 0.000 0.279 587 L C -0.989 175.572 176.870 -0.515 0.000 1.014 587 L CA -1.074 53.576 54.840 -0.316 0.000 0.814 587 L CB 2.565 44.365 42.059 -0.433 0.000 1.257 587 L HN 1.057 9.235 8.230 -0.088 0.000 0.424 588 T N 4.461 118.708 114.554 -0.512 0.000 2.770 588 T HA 0.626 4.977 4.350 -0.329 -0.198 0.283 588 T C -0.981 173.434 174.700 -0.475 0.000 0.988 588 T CA -0.570 61.296 62.100 -0.390 0.000 0.957 588 T CB 1.138 69.914 68.868 -0.154 0.000 0.930 588 T HN 0.239 8.225 8.240 -0.425 0.000 0.443 589 F N 6.789 126.740 119.950 0.001 0.000 2.443 589 F HA 0.253 4.783 4.527 0.005 0.000 0.335 589 F C -1.678 174.121 175.800 -0.002 0.000 1.104 589 F CA -1.499 56.502 58.000 0.000 0.000 1.013 589 F CB 2.353 41.352 39.000 -0.003 0.000 1.136 589 F HN 0.964 9.172 8.300 -0.154 0.000 0.470 590 E N 2.899 123.221 120.200 0.203 0.000 2.155 590 E HA 0.562 5.127 4.350 0.090 -0.160 0.264 590 E C -1.076 175.576 176.600 0.088 0.000 0.886 590 E CA -1.190 55.274 56.400 0.107 0.000 0.752 590 E CB 2.343 32.084 29.700 0.070 0.000 1.133 590 E HN 0.512 9.020 8.360 0.245 0.000 0.414 591 V N 5.250 125.203 119.914 0.064 0.000 2.378 591 V HA 0.370 4.510 4.120 0.033 0.000 0.288 591 V C -2.606 173.503 176.094 0.025 0.000 1.016 591 V CA -3.326 58.997 62.300 0.039 0.000 0.840 591 V CB 2.141 33.983 31.823 0.032 0.000 0.994 591 V HN 1.097 9.210 8.190 0.060 0.113 0.431 592 P HA 0.145 4.574 4.420 0.014 0.000 0.278 592 P C -0.706 176.599 177.300 0.008 0.000 1.238 592 P CA -1.106 62.002 63.100 0.013 0.000 0.794 592 P CB 0.715 32.422 31.700 0.011 0.000 0.955 593 L N 2.545 123.772 121.223 0.007 0.000 2.437 593 L HA 0.035 4.377 4.340 0.003 0.000 0.243 593 L C -0.478 176.394 176.870 0.003 0.000 1.346 593 L CA -0.917 53.926 54.840 0.004 0.000 1.233 593 L CB -3.520 38.541 42.059 0.004 0.000 1.436 593 L HN 0.140 8.266 8.230 0.008 0.108 0.416 594 N N 1.686 120.387 118.700 0.002 0.000 2.638 594 N HA -0.027 4.714 4.740 0.001 0.000 0.220 594 N C 0.224 175.733 175.510 -0.002 0.000 1.031 594 N CA 1.260 54.310 53.050 0.000 0.000 1.062 594 N CB 1.684 40.171 38.487 0.000 0.000 1.406 594 N HN 0.123 8.422 8.380 0.002 0.082 0.495 595 D N 2.161 122.559 120.400 -0.003 0.000 2.619 595 D HA 0.060 4.697 4.640 -0.004 0.000 0.224 595 D C -2.177 174.120 176.300 -0.005 0.000 1.133 595 D CA -0.005 53.991 54.000 -0.005 0.000 1.017 595 D CB -1.611 39.184 40.800 -0.008 0.000 1.077 595 D HN 0.111 8.479 8.370 -0.004 0.000 0.503 596 S N 1.536 117.234 115.700 -0.003 0.000 2.614 596 S HA 0.520 5.128 4.470 -0.003 -0.140 0.288 596 S C -0.480 174.119 174.600 -0.002 0.000 1.137 596 S CA -0.915 57.283 58.200 -0.002 0.000 0.992 596 S CB 1.532 64.732 63.200 -0.001 0.000 1.026 596 S HN -0.226 8.022 8.310 -0.002 0.061 0.486 597 G N 6.838 115.637 108.800 -0.002 0.000 2.797 597 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.195 597 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.195 597 G C 0.556 175.454 174.900 -0.003 0.000 1.026 597 G CA 0.157 45.255 45.100 -0.002 0.000 0.759 597 G HN 0.936 9.121 8.290 -0.003 0.103 0.475 598 S N 1.853 117.551 115.700 -0.004 0.000 2.382 598 S HA -0.223 4.245 4.470 -0.004 0.000 0.228 598 S C -0.568 174.029 174.600 -0.004 0.000 1.027 598 S CA 2.313 60.510 58.200 -0.004 0.000 0.991 598 S CB 0.405 63.601 63.200 -0.006 0.000 0.823 598 S HN 0.346 8.586 8.310 -0.004 0.068 0.469 599 A N -3.674 119.144 122.820 -0.004 0.000 2.467 599 A HA 0.235 4.554 4.320 -0.003 0.000 0.301 599 A C -1.550 176.032 177.584 -0.003 0.000 1.126 599 A CA -0.366 51.669 52.037 -0.004 0.000 0.632 599 A CB 1.157 20.154 19.000 -0.005 0.000 1.331 599 A HN -0.768 7.426 8.150 -0.004 -0.047 0.482 600 G N -1.626 107.173 108.800 -0.002 0.000 2.454 600 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.214 600 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.214 600 G C 0.637 175.536 174.900 -0.002 0.000 1.217 600 G CA 2.147 47.246 45.100 -0.001 0.000 0.799 600 G HN 0.642 8.931 8.290 -0.002 0.000 0.538 601 L N -2.480 118.742 121.223 -0.002 0.000 2.653 601 L HA 0.339 4.676 4.340 -0.004 0.000 0.230 601 L C 0.164 177.028 176.870 -0.010 0.000 1.055 601 L CA 0.265 55.102 54.840 -0.004 0.000 0.880 601 L CB 1.530 43.589 42.059 -0.000 0.000 1.195 601 L HN -0.161 8.067 8.230 -0.002 0.000 0.492 602 G N -2.655 106.140 108.800 -0.008 0.000 2.288 602 G HA2 -0.253 3.703 3.960 -0.008 0.000 0.205 602 G HA3 -0.253 3.699 3.960 -0.014 0.000 0.205 602 G C -1.819 173.074 174.900 -0.011 0.000 1.071 602 G CA 0.205 45.298 45.100 -0.010 0.000 0.788 602 G HN -0.223 8.064 8.290 -0.005 0.000 0.491 603 V N -1.860 118.051 119.914 -0.006 0.000 2.914 603 V HA 0.433 4.550 4.120 -0.006 0.000 0.314 603 V C -1.390 174.706 176.094 0.004 0.000 1.084 603 V CA -2.326 59.972 62.300 -0.002 0.000 0.963 603 V CB 3.496 35.319 31.823 0.001 0.000 1.025 603 V HN -0.566 7.622 8.190 -0.004 0.000 0.432 604 S N 6.221 121.925 115.700 0.008 0.000 2.454 604 S HA 0.478 4.954 4.470 0.010 0.000 0.306 604 S C -1.923 172.691 174.600 0.023 0.000 1.100 604 S CA -1.276 56.932 58.200 0.013 0.000 1.087 604 S CB 1.217 64.424 63.200 0.011 0.000 1.019 604 S HN 0.745 9.060 8.310 0.008 0.000 0.480 605 V N -0.162 119.766 119.914 0.025 0.000 2.960 605 V HA 0.853 5.119 4.120 0.056 -0.112 0.315 605 V C -1.337 174.783 176.094 0.043 0.000 1.087 605 V CA -3.143 59.179 62.300 0.038 0.000 0.982 605 V CB 3.516 35.352 31.823 0.022 0.000 1.039 605 V HN 0.309 8.509 8.190 0.018 0.000 0.437 606 K N -0.518 119.924 120.400 0.070 0.000 2.532 606 K HA 0.485 4.833 4.320 0.047 0.000 0.265 606 K C -1.887 174.780 176.600 0.112 0.000 0.948 606 K CA -1.781 54.550 56.287 0.073 0.000 0.842 606 K CB 3.431 35.970 32.500 0.066 0.000 1.392 606 K HN 0.905 9.214 8.250 0.098 0.000 0.436 607 G N -0.237 108.616 108.800 0.088 0.000 2.400 607 G HA2 0.452 4.656 3.960 0.153 0.000 0.333 607 G HA3 0.452 4.444 3.960 0.054 0.000 0.333 607 G C -1.820 173.160 174.900 0.135 0.000 1.143 607 G CA -1.354 43.810 45.100 0.108 0.000 0.914 607 G HN 0.169 8.496 8.290 0.061 0.000 0.480 608 N N 0.482 119.305 118.700 0.204 0.000 2.292 608 N HA 0.228 5.024 4.740 0.093 0.000 0.303 608 N C -1.604 173.982 175.510 0.126 0.000 1.140 608 N CA -1.697 51.443 53.050 0.149 0.000 0.788 608 N CB 3.526 42.096 38.487 0.138 0.000 1.361 608 N HN -0.071 8.480 8.380 0.285 0.000 0.489 609 R N 1.286 121.830 120.500 0.072 0.000 2.670 609 R HA 0.267 4.807 4.340 0.067 -0.161 0.289 609 R C -1.101 175.212 176.300 0.022 0.000 0.965 609 R CA -1.024 55.107 56.100 0.052 0.000 0.899 609 R CB 2.764 33.087 30.300 0.040 0.000 1.173 609 R HN 0.244 8.545 8.270 0.053 0.000 0.456 610 S N 1.426 117.133 115.700 0.011 0.000 2.510 610 S HA -0.068 4.384 4.470 -0.031 0.000 0.279 610 S C 0.615 175.151 174.600 -0.107 0.000 1.284 610 S CA -0.136 58.044 58.200 -0.034 0.000 1.059 610 S CB 0.557 63.741 63.200 -0.026 0.000 0.901 610 S HN 0.770 9.007 8.310 0.030 0.092 0.491 611 K N 7.541 127.859 120.400 -0.136 0.000 2.305 611 K HA -0.171 4.015 4.320 -0.224 0.000 0.199 611 K C 0.547 176.870 176.600 -0.461 0.000 1.047 611 K CA 2.108 58.258 56.287 -0.229 0.000 0.976 611 K CB -0.002 32.427 32.500 -0.119 0.000 0.765 611 K HN 0.528 8.721 8.250 -0.096 0.000 0.474 612 E N -1.542 118.476 120.200 -0.303 0.000 2.042 612 E HA -0.168 4.016 4.350 -0.277 0.000 0.189 612 E C 1.499 177.933 176.600 -0.277 0.000 0.974 612 E CA 1.724 57.965 56.400 -0.265 0.000 0.806 612 E CB 0.091 29.726 29.700 -0.108 0.000 0.769 612 E HN -0.485 7.729 8.360 -0.187 0.033 0.451 613 N N -2.969 115.636 118.700 -0.158 0.000 2.457 613 N HA -0.208 4.548 4.740 0.028 0.000 0.180 613 N C 0.180 175.721 175.510 0.052 0.000 1.050 613 N CA 0.749 53.785 53.050 -0.024 0.000 0.906 613 N CB 0.660 39.150 38.487 0.005 0.000 0.968 613 N HN -0.256 8.043 8.380 -0.134 0.000 0.445 614 H N -6.158 112.923 119.070 0.018 0.000 2.862 614 H HA -0.432 4.204 4.556 0.017 -0.070 0.290 614 H C -1.846 173.492 175.328 0.018 0.000 1.211 614 H CA 0.837 56.895 56.048 0.016 0.000 1.140 614 H CB -2.914 26.855 29.762 0.012 0.000 1.341 614 H HN -0.182 7.788 8.280 -0.297 0.132 0.392 615 A N -2.397 120.472 122.820 0.081 0.000 2.556 615 A HA 0.250 4.610 4.320 0.068 0.000 0.294 615 A C -2.464 175.149 177.584 0.048 0.000 1.091 615 A CA -1.061 51.014 52.037 0.063 0.000 0.704 615 A CB 2.595 21.629 19.000 0.056 0.000 1.300 615 A HN -0.517 7.644 8.150 0.036 0.010 0.406 616 D N 0.115 120.542 120.400 0.044 0.000 2.399 616 D HA -0.151 4.612 4.640 0.056 -0.090 0.241 616 D C -0.425 175.910 176.300 0.058 0.000 1.133 616 D CA 0.595 54.623 54.000 0.046 0.000 0.890 616 D CB 0.746 41.561 40.800 0.025 0.000 1.201 616 D HN 0.058 8.451 8.370 0.038 0.000 0.432 617 L N -0.512 120.775 121.223 0.107 0.000 2.585 617 L HA 0.127 4.547 4.340 0.135 0.000 0.226 617 L C -0.504 176.391 176.870 0.043 0.000 1.113 617 L CA -0.251 54.697 54.840 0.181 0.000 0.876 617 L CB 0.318 42.595 42.059 0.364 0.000 1.072 617 L HN 0.514 8.703 8.230 0.125 0.116 0.468 618 G N -3.998 104.767 108.800 -0.059 0.000 2.549 618 G HA2 -0.255 3.650 3.960 -0.162 0.000 0.404 618 G HA3 -0.255 3.467 3.960 -0.397 0.000 0.404 618 G C -2.114 172.562 174.900 -0.374 0.000 1.292 618 G CA -0.893 44.048 45.100 -0.265 0.000 0.935 618 G HN -0.876 7.430 8.290 0.018 -0.006 0.512 619 I N 0.368 120.682 120.570 -0.426 0.000 2.365 619 I HA 0.305 4.545 4.170 -0.115 -0.138 0.291 619 I C -1.093 174.740 176.117 -0.473 0.000 1.004 619 I CA -1.906 59.221 61.300 -0.288 0.000 1.311 619 I CB -0.619 37.287 38.000 -0.155 0.000 1.401 619 I HN 0.380 8.354 8.210 -0.393 0.000 0.491 620 F N 5.446 125.389 119.950 -0.012 0.000 2.577 620 F HA 0.830 5.559 4.527 -0.013 -0.210 0.318 620 F C -0.217 175.579 175.800 -0.006 0.000 1.065 620 F CA -2.230 55.764 58.000 -0.010 0.000 0.929 620 F CB 4.212 43.208 39.000 -0.007 0.000 1.237 620 F HN 1.076 9.368 8.300 0.171 0.111 0.468 621 V N 1.303 121.335 119.914 0.197 0.000 2.637 621 V HA -0.149 4.152 4.120 0.080 -0.133 0.296 621 V C 0.576 176.728 176.094 0.097 0.000 1.046 621 V CA 1.648 64.014 62.300 0.109 0.000 1.066 621 V CB 0.069 31.940 31.823 0.079 0.000 0.968 621 V HN 0.507 8.827 8.190 0.218 0.000 0.483 622 K N 6.900 127.337 120.400 0.062 0.000 2.344 622 K HA 0.159 4.500 4.320 0.035 0.000 0.200 622 K C -0.191 176.422 176.600 0.021 0.000 1.132 622 K CA 0.623 56.934 56.287 0.039 0.000 0.935 622 K CB 1.397 33.919 32.500 0.036 0.000 1.089 622 K HN 0.987 9.165 8.250 0.053 0.104 0.496 623 S N -0.837 114.874 115.700 0.018 0.000 2.546 623 S HA 0.239 4.712 4.470 0.005 0.000 0.272 623 S C -2.419 172.183 174.600 0.003 0.000 1.140 623 S CA -0.845 57.359 58.200 0.007 0.000 0.920 623 S CB 1.770 64.973 63.200 0.004 0.000 1.083 623 S HN -0.617 7.706 8.310 0.022 0.000 0.476 624 I N 5.463 126.030 120.570 -0.004 0.000 2.353 624 I HA 0.037 4.200 4.170 -0.012 0.000 0.293 624 I C -0.634 175.474 176.117 -0.014 0.000 0.992 624 I CA -1.035 60.257 61.300 -0.013 0.000 1.268 624 I CB 0.894 38.879 38.000 -0.025 0.000 1.387 624 I HN 0.353 8.560 8.210 -0.005 0.000 0.478 625 I N 8.564 129.125 120.570 -0.015 0.000 2.322 625 I HA -0.028 4.135 4.170 -0.012 0.000 0.292 625 I C -0.798 175.308 176.117 -0.019 0.000 1.060 625 I CA -0.468 60.824 61.300 -0.014 0.000 1.309 625 I CB 0.033 38.027 38.000 -0.011 0.000 1.415 625 I HN 0.634 8.745 8.210 -0.015 0.091 0.492 626 N N 9.751 128.440 118.700 -0.019 0.000 2.895 626 N HA -0.114 4.609 4.740 -0.027 0.000 0.277 626 N C -0.311 175.188 175.510 -0.018 0.000 1.185 626 N CA 0.431 53.468 53.050 -0.022 0.000 1.106 626 N CB -0.791 37.683 38.487 -0.021 0.000 1.422 626 N HN 0.619 8.990 8.380 -0.016 0.000 0.521 627 G N 0.485 109.274 108.800 -0.019 0.000 4.300 627 G HA2 -0.056 3.895 3.960 -0.015 0.000 0.230 627 G HA3 -0.056 3.896 3.960 -0.013 0.000 0.230 627 G C -2.313 172.578 174.900 -0.015 0.000 3.208 627 G CA 0.468 45.559 45.100 -0.015 0.000 0.792 627 G HN -0.007 8.225 8.290 -0.022 0.045 0.307 628 G N -2.862 105.926 108.800 -0.019 0.000 2.742 628 G HA2 0.226 4.321 3.960 -0.014 0.000 0.296 628 G HA3 0.226 4.326 3.960 -0.017 -0.150 0.296 628 G C -1.335 173.552 174.900 -0.023 0.000 1.436 628 G CA -0.255 44.835 45.100 -0.018 0.000 0.928 628 G HN -0.922 7.354 8.290 -0.023 0.000 0.520 629 A N 3.279 126.088 122.820 -0.018 0.000 1.917 629 A HA -0.305 4.003 4.320 -0.020 0.000 0.219 629 A C 1.397 178.963 177.584 -0.030 0.000 1.182 629 A CA 3.554 55.580 52.037 -0.019 0.000 0.633 629 A CB 0.001 18.996 19.000 -0.009 0.000 0.819 629 A HN 0.469 8.612 8.150 -0.013 0.000 0.448 630 A N -3.675 119.127 122.820 -0.031 0.000 1.972 630 A HA -0.379 3.916 4.320 -0.043 0.000 0.219 630 A C 1.552 179.077 177.584 -0.098 0.000 1.169 630 A CA 2.859 54.867 52.037 -0.049 0.000 0.635 630 A CB -0.705 18.278 19.000 -0.028 0.000 0.810 630 A HN -0.203 7.923 8.150 -0.022 0.011 0.446 631 S N -2.115 113.539 115.700 -0.077 0.000 2.362 631 S HA -0.328 4.071 4.470 -0.118 0.000 0.221 631 S C 2.040 176.583 174.600 -0.094 0.000 1.032 631 S CA 3.371 61.517 58.200 -0.090 0.000 0.973 631 S CB -0.131 63.034 63.200 -0.058 0.000 0.849 631 S HN -0.447 7.699 8.310 -0.053 0.132 0.465 632 K N 0.551 120.912 120.400 -0.066 0.000 2.002 632 K HA -0.296 3.993 4.320 -0.051 0.000 0.209 632 K C 1.893 178.455 176.600 -0.063 0.000 1.048 632 K CA 3.392 59.647 56.287 -0.054 0.000 0.930 632 K CB -0.052 32.427 32.500 -0.034 0.000 0.714 632 K HN -0.236 7.915 8.250 -0.054 0.067 0.438 633 D N -3.103 117.260 120.400 -0.063 0.000 2.144 633 D HA -0.049 4.569 4.640 -0.037 0.000 0.207 633 D C 1.652 177.886 176.300 -0.111 0.000 0.970 633 D CA 2.135 56.103 54.000 -0.054 0.000 0.853 633 D CB 0.409 41.198 40.800 -0.019 0.000 1.007 633 D HN 0.149 8.374 8.370 -0.057 0.112 0.469 634 G N -0.917 107.764 108.800 -0.199 0.000 2.394 634 G HA2 -0.125 3.595 3.960 -0.400 0.000 0.215 634 G HA3 -0.125 3.559 3.960 -0.554 -0.057 0.215 634 G C 0.001 174.449 174.900 -0.753 0.000 1.165 634 G CA 0.264 45.056 45.100 -0.514 0.000 0.784 634 G HN -0.480 7.625 8.290 -0.153 0.093 0.535 635 R N -3.544 116.696 120.500 -0.434 0.000 3.651 635 R HA -0.325 3.977 4.340 -0.207 -0.086 0.292 635 R C -0.346 175.731 176.300 -0.372 0.000 1.161 635 R CA 0.372 56.283 56.100 -0.315 0.000 0.787 635 R CB -3.340 26.832 30.300 -0.212 0.000 1.249 635 R HN -0.400 7.685 8.270 -0.308 0.000 0.476 636 L N -4.400 116.543 121.223 -0.466 0.000 2.468 636 L HA 0.010 4.214 4.340 -0.228 0.000 0.253 636 L C -0.562 176.263 176.870 -0.075 0.000 1.237 636 L CA -0.010 54.677 54.840 -0.254 0.000 0.823 636 L CB 0.468 42.455 42.059 -0.121 0.000 1.124 636 L HN -0.451 7.458 8.230 -0.497 0.023 0.504 637 R N -2.636 117.872 120.500 0.013 0.000 2.875 637 R HA 0.329 4.670 4.340 0.001 0.000 0.251 637 R C -0.877 175.445 176.300 0.037 0.000 1.123 637 R CA -1.638 54.477 56.100 0.024 0.000 1.064 637 R CB 1.004 31.332 30.300 0.048 0.000 1.205 637 R HN -0.115 8.195 8.270 0.067 0.000 0.503 638 V N -0.002 119.930 119.914 0.029 0.000 2.649 638 V HA -0.239 3.904 4.120 0.039 0.000 0.292 638 V C -0.494 175.628 176.094 0.045 0.000 1.055 638 V CA 0.264 62.584 62.300 0.033 0.000 1.023 638 V CB 0.724 32.555 31.823 0.013 0.000 0.992 638 V HN -0.001 8.201 8.190 0.020 0.000 0.480 639 N N 1.861 120.601 118.700 0.065 0.000 2.782 639 N HA -0.455 4.443 4.740 0.103 -0.096 0.251 639 N C -1.560 174.056 175.510 0.176 0.000 1.101 639 N CA 0.791 53.882 53.050 0.068 0.000 0.764 639 N CB -0.573 37.884 38.487 -0.050 0.000 1.122 639 N HN 0.629 8.918 8.380 0.074 0.135 0.561 640 D N -2.006 118.505 120.400 0.184 0.000 2.313 640 D HA -0.047 4.701 4.640 0.181 0.000 0.247 640 D C -1.342 175.100 176.300 0.237 0.000 1.094 640 D CA 0.683 54.795 54.000 0.186 0.000 0.925 640 D CB 2.166 43.041 40.800 0.126 0.000 1.188 640 D HN -0.626 7.774 8.370 0.140 0.054 0.430 641 Q N 2.607 122.483 119.800 0.126 0.000 2.340 641 Q HA 0.354 4.624 4.340 -0.363 -0.149 0.259 641 Q C -0.746 175.120 176.000 -0.223 0.000 0.964 641 Q CA -1.827 53.886 55.803 -0.149 0.000 0.900 641 Q CB 1.269 29.934 28.738 -0.121 0.000 1.228 641 Q HN -0.254 8.076 8.270 0.100 0.000 0.449 642 L N 7.600 128.670 121.223 -0.254 0.000 2.418 642 L HA -0.136 4.098 4.340 -0.177 0.000 0.274 642 L C -0.322 176.396 176.870 -0.254 0.000 1.135 642 L CA 1.264 55.980 54.840 -0.206 0.000 0.870 642 L CB -0.953 41.023 42.059 -0.139 0.000 1.154 642 L HN 0.662 8.703 8.230 -0.315 0.000 0.462 643 I N 3.332 123.725 120.570 -0.295 0.000 2.681 643 I HA -0.016 3.981 4.170 -0.289 0.000 0.247 643 I C -0.335 175.666 176.117 -0.194 0.000 1.091 643 I CA -0.325 60.781 61.300 -0.325 0.000 1.442 643 I CB 0.785 38.410 38.000 -0.626 0.000 1.219 643 I HN 0.523 8.556 8.210 -0.295 0.000 0.451 644 A N -3.866 118.853 122.820 -0.167 0.000 2.556 644 A HA 0.616 4.976 4.320 -0.079 -0.087 0.294 644 A C -2.834 174.709 177.584 -0.069 0.000 1.091 644 A CA -1.308 50.673 52.037 -0.094 0.000 0.704 644 A CB 3.991 22.952 19.000 -0.065 0.000 1.300 644 A HN -0.234 7.795 8.150 -0.201 0.000 0.406 645 V N 0.092 119.980 119.914 -0.044 0.000 2.623 645 V HA 0.680 4.954 4.120 -0.023 -0.167 0.304 645 V C -0.667 175.418 176.094 -0.015 0.000 1.054 645 V CA -2.881 59.403 62.300 -0.027 0.000 0.882 645 V CB 3.523 35.331 31.823 -0.024 0.000 1.002 645 V HN 0.889 8.947 8.190 -0.040 0.108 0.424 646 N N 7.650 126.346 118.700 -0.007 0.000 2.708 646 N HA -0.358 4.383 4.740 0.001 0.000 0.249 646 N C -0.426 175.081 175.510 -0.004 0.000 1.097 646 N CA 1.689 54.737 53.050 -0.002 0.000 0.710 646 N CB -0.926 37.561 38.487 -0.001 0.000 1.032 646 N HN 1.246 9.513 8.380 -0.004 0.111 0.551 647 G N -6.673 102.123 108.800 -0.006 0.000 2.241 647 G HA2 -0.516 3.443 3.960 -0.002 0.000 0.244 647 G HA3 -0.516 3.444 3.960 -0.001 0.000 0.244 647 G C -1.135 173.762 174.900 -0.005 0.000 0.998 647 G CA 0.023 45.121 45.100 -0.003 0.000 0.621 647 G HN 0.325 8.580 8.290 -0.010 0.029 0.519 648 E N 2.429 122.623 120.200 -0.010 0.000 2.200 648 E HA 0.267 4.613 4.350 -0.007 0.000 0.283 648 E C -1.304 175.284 176.600 -0.020 0.000 1.015 648 E CA -1.884 54.509 56.400 -0.012 0.000 0.819 648 E CB 1.358 31.051 29.700 -0.011 0.000 1.081 648 E HN -0.149 8.019 8.360 -0.011 0.186 0.397 649 S N 5.902 121.591 115.700 -0.017 0.000 2.554 649 S HA 0.211 4.752 4.470 -0.042 -0.096 0.278 649 S C -0.045 174.535 174.600 -0.034 0.000 1.242 649 S CA 0.239 58.422 58.200 -0.027 0.000 1.051 649 S CB 1.005 64.200 63.200 -0.009 0.000 0.986 649 S HN 0.578 8.881 8.310 -0.010 0.000 0.502 650 L N -0.473 120.718 121.223 -0.054 0.000 2.766 650 L HA 0.496 4.812 4.340 -0.040 0.000 0.242 650 L C -0.684 176.148 176.870 -0.064 0.000 1.136 650 L CA -0.608 54.198 54.840 -0.056 0.000 0.933 650 L CB 0.337 42.356 42.059 -0.066 0.000 1.241 650 L HN 0.919 9.000 8.230 -0.072 0.106 0.522 651 L N 2.215 123.398 121.223 -0.067 0.000 2.617 651 L HA -0.126 4.165 4.340 -0.082 0.000 0.282 651 L C -0.238 176.618 176.870 -0.024 0.000 1.174 651 L CA 1.213 56.019 54.840 -0.057 0.000 1.016 651 L CB -1.431 40.604 42.059 -0.040 0.000 1.337 651 L HN -0.530 7.614 8.230 -0.068 0.045 0.460 652 G N 4.609 113.393 108.800 -0.027 0.000 3.110 652 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.205 652 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.205 652 G C -1.688 173.204 174.900 -0.013 0.000 1.019 652 G CA -0.217 44.876 45.100 -0.011 0.000 0.826 652 G HN 0.093 8.358 8.290 -0.043 0.000 0.481 653 K N 0.646 121.034 120.400 -0.021 0.000 2.098 653 K HA 0.307 4.621 4.320 -0.010 0.000 0.258 653 K C -1.108 175.479 176.600 -0.021 0.000 0.973 653 K CA -1.168 55.108 56.287 -0.017 0.000 0.898 653 K CB 1.438 33.927 32.500 -0.018 0.000 1.057 653 K HN -0.401 7.831 8.250 -0.030 0.000 0.447 654 A N 1.024 123.838 122.820 -0.011 0.000 2.366 654 A HA -0.138 4.553 4.320 -0.007 -0.374 0.250 654 A C 1.184 178.760 177.584 -0.014 0.000 1.099 654 A CA -0.301 51.731 52.037 -0.007 0.000 0.794 654 A CB 0.778 19.780 19.000 0.003 0.000 1.056 654 A HN 0.325 8.471 8.150 -0.007 0.000 0.499 655 N N -0.320 118.375 118.700 -0.008 0.000 2.069 655 N HA -0.390 4.334 4.740 -0.027 0.000 0.191 655 N C 1.941 177.446 175.510 -0.007 0.000 1.031 655 N CA 3.609 56.653 53.050 -0.010 0.000 0.852 655 N CB -0.745 37.746 38.487 0.008 0.000 1.018 655 N HN 0.417 8.798 8.380 0.001 0.000 0.423 656 Q N -2.339 117.461 119.800 -0.000 0.000 2.167 656 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 656 Q C 2.052 178.049 176.000 -0.004 0.000 0.970 656 Q CA 3.340 59.143 55.803 0.000 0.000 0.855 656 Q CB -0.889 27.852 28.738 0.004 0.000 0.911 656 Q HN 0.476 8.749 8.270 0.004 0.000 0.438 657 E N -0.366 119.830 120.200 -0.007 0.000 2.047 657 E HA -0.237 4.109 4.350 -0.007 0.000 0.191 657 E C 1.987 178.578 176.600 -0.015 0.000 0.987 657 E CA 2.346 58.740 56.400 -0.009 0.000 0.799 657 E CB -0.790 28.904 29.700 -0.009 0.000 0.752 657 E HN -0.696 7.552 8.360 -0.006 0.109 0.449 658 A N -0.161 122.645 122.820 -0.022 0.000 1.908 658 A HA -0.311 3.989 4.320 -0.033 0.000 0.218 658 A C 2.347 179.916 177.584 -0.026 0.000 1.181 658 A CA 3.117 55.135 52.037 -0.032 0.000 0.627 658 A CB -0.866 18.105 19.000 -0.047 0.000 0.818 658 A HN 0.559 8.588 8.150 -0.021 0.108 0.445 659 M N -1.967 117.621 119.600 -0.019 0.000 2.117 659 M HA -0.485 3.985 4.480 -0.016 0.000 0.262 659 M C 2.302 178.595 176.300 -0.011 0.000 1.065 659 M CA 4.233 59.525 55.300 -0.013 0.000 1.114 659 M CB -0.344 32.252 32.600 -0.007 0.000 1.361 659 M HN 0.006 8.281 8.290 -0.017 0.006 0.408 660 E N -0.811 119.383 120.200 -0.009 0.000 2.051 660 E HA -0.294 4.052 4.350 -0.006 0.000 0.192 660 E C 2.676 179.270 176.600 -0.009 0.000 0.991 660 E CA 3.195 59.591 56.400 -0.008 0.000 0.799 660 E CB -0.649 29.047 29.700 -0.006 0.000 0.748 660 E HN -0.579 7.701 8.360 -0.009 0.075 0.449 661 T N 3.115 117.662 114.554 -0.013 0.000 2.720 661 T HA -0.300 4.043 4.350 -0.011 0.000 0.268 661 T C 1.946 176.637 174.700 -0.015 0.000 1.037 661 T CA 5.126 67.217 62.100 -0.014 0.000 1.144 661 T CB -0.289 68.567 68.868 -0.019 0.000 0.864 661 T HN -0.105 8.126 8.240 -0.014 0.000 0.444 662 L N 0.959 122.171 121.223 -0.017 0.000 1.976 662 L HA -0.518 3.811 4.340 -0.018 0.000 0.209 662 L C 1.799 178.663 176.870 -0.010 0.000 1.071 662 L CA 3.846 58.676 54.840 -0.016 0.000 0.746 662 L CB -0.704 41.343 42.059 -0.019 0.000 0.890 662 L HN 0.495 8.532 8.230 -0.019 0.181 0.432 663 R N -2.509 117.986 120.500 -0.008 0.000 2.105 663 R HA -0.408 3.929 4.340 -0.004 0.000 0.239 663 R C 2.841 179.138 176.300 -0.004 0.000 1.135 663 R CA 3.614 59.711 56.100 -0.005 0.000 0.967 663 R CB -0.422 29.876 30.300 -0.004 0.000 0.861 663 R HN 0.431 8.584 8.270 -0.009 0.112 0.442 664 R N -0.823 119.673 120.500 -0.005 0.000 2.057 664 R HA -0.252 4.086 4.340 -0.003 0.000 0.229 664 R C 1.837 178.135 176.300 -0.004 0.000 1.136 664 R CA 3.117 59.214 56.100 -0.004 0.000 0.952 664 R CB 0.193 30.490 30.300 -0.005 0.000 0.848 664 R HN -0.018 8.234 8.270 -0.007 0.014 0.430 665 S N 0.098 115.795 115.700 -0.006 0.000 2.414 665 S HA -0.115 4.353 4.470 -0.004 0.000 0.227 665 S C 2.091 176.689 174.600 -0.004 0.000 1.022 665 S CA 3.841 62.038 58.200 -0.005 0.000 0.958 665 S CB 0.381 63.576 63.200 -0.008 0.000 0.797 665 S HN 0.076 8.381 8.310 -0.008 0.000 0.493 666 M N -0.530 119.068 119.600 -0.004 0.000 2.229 666 M HA -0.234 4.246 4.480 -0.001 0.000 0.264 666 M C 1.521 177.821 176.300 -0.000 0.000 1.063 666 M CA 2.703 58.002 55.300 -0.002 0.000 1.114 666 M CB -0.964 31.635 32.600 -0.002 0.000 1.387 666 M HN 0.551 8.726 8.290 -0.006 0.111 0.420 667 S N -0.231 115.469 115.700 -0.001 0.000 2.384 667 S HA -0.088 4.382 4.470 0.000 0.000 0.217 667 S C 2.108 176.708 174.600 -0.000 0.000 1.041 667 S CA 3.224 61.424 58.200 -0.000 0.000 0.948 667 S CB 0.262 63.462 63.200 -0.001 0.000 0.872 667 S HN -0.609 7.686 8.310 -0.002 0.013 0.512 668 T N 3.934 118.487 114.554 -0.001 0.000 2.777 668 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 668 T C 1.320 176.020 174.700 0.000 0.000 1.040 668 T CA 4.479 66.579 62.100 -0.000 0.000 1.141 668 T CB 0.146 69.013 68.868 -0.001 0.000 0.868 668 T HN 0.202 8.337 8.240 -0.001 0.104 0.444 669 E N -0.903 119.297 120.200 -0.000 0.000 2.400 669 E HA 0.022 4.372 4.350 0.001 0.000 0.195 669 E C 1.783 178.384 176.600 0.002 0.000 1.012 669 E CA 1.316 57.716 56.400 0.001 0.000 0.875 669 E CB 0.288 29.988 29.700 -0.000 0.000 0.859 669 E HN -0.611 7.640 8.360 -0.001 0.108 0.498 670 G N 0.957 109.759 108.800 0.002 0.000 2.434 670 G HA2 -0.322 3.641 3.960 0.005 0.000 0.214 670 G HA3 -0.322 3.870 3.960 0.004 -0.230 0.214 670 G C 0.892 175.795 174.900 0.004 0.000 1.202 670 G CA 2.374 47.477 45.100 0.004 0.000 0.788 670 G HN -0.119 8.047 8.290 0.001 0.124 0.539 671 N N -0.049 118.653 118.700 0.003 0.000 2.512 671 N HA -0.187 4.555 4.740 0.003 0.000 0.183 671 N C 1.385 176.897 175.510 0.003 0.000 1.073 671 N CA 1.713 54.765 53.050 0.003 0.000 0.911 671 N CB -0.580 37.908 38.487 0.002 0.000 0.964 671 N HN -0.076 8.306 8.380 0.002 0.000 0.447 672 K N -0.960 119.442 120.400 0.002 0.000 2.021 672 K HA -0.116 4.206 4.320 0.002 0.000 0.205 672 K C 1.495 178.097 176.600 0.003 0.000 1.047 672 K CA 1.880 58.169 56.287 0.002 0.000 0.943 672 K CB 0.059 32.560 32.500 0.002 0.000 0.725 672 K HN -0.556 7.533 8.250 0.002 0.162 0.439 673 R N -3.886 116.617 120.500 0.004 0.000 2.092 673 R HA -0.081 4.262 4.340 0.005 0.000 0.231 673 R C 1.771 178.075 176.300 0.006 0.000 1.119 673 R CA 0.271 56.374 56.100 0.005 0.000 0.970 673 R CB 0.486 30.790 30.300 0.006 0.000 0.864 673 R HN -0.007 8.159 8.270 0.004 0.106 0.440 674 G N -2.090 106.713 108.800 0.006 0.000 2.254 674 G HA2 -0.361 3.602 3.960 0.005 0.000 0.225 674 G HA3 -0.361 3.602 3.960 0.006 0.000 0.225 674 G C -2.116 172.789 174.900 0.008 0.000 1.003 674 G CA 0.285 45.389 45.100 0.006 0.000 0.622 674 G HN 0.338 8.615 8.290 0.005 0.016 0.507 675 M N -3.818 115.788 119.600 0.010 0.000 2.421 675 M HA 0.687 5.264 4.480 0.013 -0.089 0.287 675 M C -2.446 173.863 176.300 0.015 0.000 1.183 675 M CA -1.086 54.222 55.300 0.014 0.000 0.916 675 M CB 4.243 36.853 32.600 0.017 0.000 1.701 675 M HN -0.965 7.224 8.290 0.009 0.107 0.470 676 I N 1.876 122.457 120.570 0.019 0.000 2.441 676 I HA 0.577 4.976 4.170 0.014 -0.220 0.295 676 I C -2.360 173.775 176.117 0.029 0.000 0.994 676 I CA -2.636 58.676 61.300 0.019 0.000 1.144 676 I CB 3.713 41.722 38.000 0.016 0.000 1.314 676 I HN 1.010 9.117 8.210 0.021 0.115 0.445 677 Q N 8.853 128.666 119.800 0.023 0.000 2.290 677 Q HA 0.633 5.142 4.340 0.042 -0.144 0.259 677 Q C -1.846 174.166 176.000 0.020 0.000 0.941 677 Q CA -1.515 54.303 55.803 0.026 0.000 0.912 677 Q CB 2.995 31.741 28.738 0.012 0.000 1.244 677 Q HN 0.724 9.375 8.270 0.015 -0.372 0.441 678 L N 5.757 127.002 121.223 0.035 0.000 2.356 678 L HA 0.546 5.021 4.340 -0.005 -0.138 0.277 678 L C -1.658 175.192 176.870 -0.032 0.000 0.996 678 L CA -1.817 53.036 54.840 0.021 0.000 0.822 678 L CB 1.876 43.984 42.059 0.081 0.000 1.256 678 L HN 1.151 9.311 8.230 0.062 0.107 0.413 679 I N 4.813 125.331 120.570 -0.086 0.000 2.330 679 I HA 0.437 4.669 4.170 -0.181 -0.171 0.289 679 I C -0.771 175.206 176.117 -0.233 0.000 1.001 679 I CA -1.200 60.001 61.300 -0.166 0.000 1.193 679 I CB 0.417 38.322 38.000 -0.158 0.000 1.345 679 I HN 1.024 9.075 8.210 -0.079 0.112 0.461 680 V N 1.640 121.414 119.914 -0.233 0.000 2.864 680 V HA 0.837 4.922 4.120 -0.248 -0.114 0.314 680 V C -2.225 173.722 176.094 -0.245 0.000 1.073 680 V CA -3.646 58.535 62.300 -0.199 0.000 0.956 680 V CB 4.128 35.947 31.823 -0.007 0.000 1.023 680 V HN 0.935 8.977 8.190 -0.247 0.000 0.435 681 A N 0.810 123.501 122.820 -0.215 0.000 2.318 681 A HA 0.891 5.385 4.320 -0.027 -0.190 0.324 681 A C -2.163 175.451 177.584 0.050 0.000 1.170 681 A CA -1.982 49.994 52.037 -0.102 0.000 0.810 681 A CB 3.322 22.220 19.000 -0.171 0.000 1.198 681 A HN 0.798 8.832 8.150 -0.178 0.009 0.484 682 R N 4.168 124.732 120.500 0.107 0.000 2.265 682 R HA 0.414 4.814 4.340 0.100 0.000 0.328 682 R C -1.249 175.117 176.300 0.110 0.000 0.969 682 R CA -2.455 53.708 56.100 0.105 0.000 0.832 682 R CB 2.197 32.554 30.300 0.095 0.000 1.139 682 R HN 0.986 9.231 8.270 0.149 0.114 0.457 683 R N 5.782 126.342 120.500 0.100 0.000 2.254 683 R HA 0.123 4.519 4.340 0.094 0.000 0.318 683 R C -0.486 175.852 176.300 0.064 0.000 1.031 683 R CA -1.057 55.096 56.100 0.088 0.000 0.905 683 R CB 0.459 30.813 30.300 0.090 0.000 1.050 683 R HN 0.467 8.798 8.270 0.101 0.000 0.456 684 I N 8.161 128.764 120.570 0.054 0.000 2.311 684 I HA -0.039 4.155 4.170 0.041 0.000 0.297 684 I C -1.494 174.642 176.117 0.032 0.000 1.131 684 I CA 0.857 62.181 61.300 0.040 0.000 1.289 684 I CB -1.677 36.343 38.000 0.032 0.000 1.446 684 I HN 0.427 8.671 8.210 0.056 0.000 0.524 685 S N 6.708 122.426 115.700 0.029 0.000 2.570 685 S HA 0.406 4.887 4.470 0.018 0.000 0.270 685 S C -0.148 174.462 174.600 0.017 0.000 1.149 685 S CA -0.890 57.323 58.200 0.021 0.000 0.837 685 S CB 3.697 66.910 63.200 0.020 0.000 1.124 685 S HN -0.349 7.980 8.310 0.033 0.000 0.465 686 R N 1.750 122.257 120.500 0.011 0.000 2.119 686 R HA 0.050 4.397 4.340 0.012 0.000 0.222 686 R C 0.425 176.728 176.300 0.005 0.000 1.088 686 R CA 1.328 57.433 56.100 0.009 0.000 0.984 686 R CB -0.097 30.206 30.300 0.006 0.000 0.884 686 R HN 0.553 8.828 8.270 0.009 0.000 0.447 687 C N 0.883 120.184 119.300 0.001 0.000 2.423 687 C HA -0.069 4.387 4.460 -0.006 0.000 0.378 687 C C -1.645 173.342 174.990 -0.005 0.000 1.068 687 C CA 0.373 59.387 59.018 -0.006 0.000 1.371 687 C CB -1.820 25.912 27.740 -0.014 0.000 1.856 687 C HN 0.018 8.249 8.230 0.002 0.000 0.523 688 N N 3.040 121.741 118.700 0.001 0.000 2.504 688 N HA 0.084 4.826 4.740 0.003 0.000 0.268 688 N C -1.405 174.111 175.510 0.009 0.000 1.184 688 N CA 0.507 53.563 53.050 0.009 0.000 0.875 688 N CB 3.065 41.566 38.487 0.024 0.000 1.630 688 N HN -0.283 8.078 8.380 0.002 0.020 0.486 689 E N 0.000 120.207 120.200 0.011 0.000 2.725 689 E HA 0.000 4.355 4.350 0.009 0.000 0.291 689 E CA 0.000 56.406 56.400 0.010 0.000 0.976 689 E CB 0.000 29.700 29.700 0.001 0.000 0.812 689 E HN 0.000 8.368 8.360 0.014 0.000 0.440