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 2j48_1_A DATA FIRST_RESID 627 DATA SEQUENCE AGHILLLEEE DEAATVVCEM LTAAGFKVIW LVDGSTALDQ LDLLQPIVIL DATA SEQUENCE MAWPPPDQSC LLLLQHLREH QADPHPPLVL FLGEPPVDPL LTAQASAILS DATA SEQUENCE KPLDPQLLLT TLQGLCPPN 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 627 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 627 A C 0.000 177.625 177.584 0.068 0.000 1.274 627 A CA 0.000 52.044 52.037 0.011 0.000 0.836 627 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 628 G N 0.749 109.624 108.800 0.125 0.000 2.503 628 G HA2 0.078 4.171 3.960 0.222 0.000 0.305 628 G HA3 0.078 4.008 3.960 -0.050 0.000 0.305 628 G C -2.294 172.774 174.900 0.280 0.000 1.575 628 G CA 0.649 45.828 45.100 0.130 0.000 0.890 628 G HN -0.119 8.266 8.290 0.158 0.000 0.612 629 H N 2.214 121.345 119.070 0.101 0.000 2.473 629 H HA 0.252 4.870 4.556 0.103 0.000 0.327 629 H C -1.322 174.044 175.328 0.064 0.000 1.105 629 H CA -0.974 55.124 56.048 0.083 0.000 1.280 629 H CB 1.716 31.509 29.762 0.052 0.000 1.450 629 H HN 0.137 8.404 8.280 -0.021 0.000 0.492 630 I N 1.615 122.300 120.570 0.191 0.000 2.433 630 I HA 0.294 4.661 4.170 0.071 -0.155 0.292 630 I C -2.061 174.102 176.117 0.076 0.000 1.001 630 I CA -1.257 60.101 61.300 0.095 0.000 1.119 630 I CB 2.845 40.881 38.000 0.059 0.000 1.289 630 I HN 0.139 8.466 8.210 0.196 0.000 0.438 631 L N 6.349 127.604 121.223 0.054 0.000 2.307 631 L HA 0.413 4.788 4.340 0.059 0.000 0.284 631 L C -2.782 174.116 176.870 0.047 0.000 1.023 631 L CA -1.020 53.850 54.840 0.051 0.000 0.810 631 L CB 3.419 45.505 42.059 0.045 0.000 1.231 631 L HN 0.221 8.475 8.230 0.041 0.000 0.423 632 L N 6.775 128.045 121.223 0.078 0.000 2.409 632 L HA 0.876 5.497 4.340 0.062 -0.244 0.272 632 L C -2.641 174.321 176.870 0.155 0.000 0.980 632 L CA -1.088 53.812 54.840 0.100 0.000 0.826 632 L CB 4.308 46.435 42.059 0.113 0.000 1.268 632 L HN 0.214 8.499 8.230 0.091 0.000 0.407 633 L N 6.753 128.055 121.223 0.132 0.000 2.280 633 L HA 0.643 5.239 4.340 0.148 -0.167 0.287 633 L C -1.534 175.462 176.870 0.210 0.000 1.023 633 L CA -0.490 54.439 54.840 0.148 0.000 0.819 633 L CB 1.213 43.326 42.059 0.090 0.000 1.212 633 L HN 0.302 8.588 8.230 0.094 0.000 0.420 634 E N 2.140 122.546 120.200 0.343 0.000 2.407 634 E HA 0.305 4.795 4.350 0.234 0.000 0.279 634 E C -2.498 174.446 176.600 0.572 0.000 1.012 634 E CA -0.955 55.665 56.400 0.366 0.000 0.800 634 E CB 4.176 34.033 29.700 0.262 0.000 1.276 634 E HN 0.248 8.843 8.360 0.392 0.000 0.452 635 E N 2.686 123.100 120.200 0.356 0.000 2.199 635 E HA 0.229 4.880 4.350 0.502 0.000 0.269 635 E C -1.660 175.116 176.600 0.294 0.000 0.899 635 E CA -0.734 55.881 56.400 0.358 0.000 0.772 635 E CB 1.615 31.420 29.700 0.175 0.000 1.155 635 E HN 0.373 8.872 8.360 0.232 0.000 0.408 636 E N 3.955 124.391 120.200 0.392 0.000 7.510 636 E HA -0.155 4.306 4.350 0.184 0.000 0.222 636 E C -1.015 175.538 176.600 -0.079 0.000 0.865 636 E CA -0.290 56.209 56.400 0.165 0.000 1.643 636 E CB 0.862 30.594 29.700 0.054 0.000 0.898 636 E HN 0.327 9.065 8.360 0.629 0.000 0.262 637 D N 6.126 126.488 120.400 -0.063 0.000 2.149 637 D HA -0.313 3.640 4.640 -1.144 0.000 0.198 637 D C 1.299 177.382 176.300 -0.361 0.000 0.990 637 D CA 2.840 56.601 54.000 -0.398 0.000 0.839 637 D CB 0.009 40.786 40.800 -0.038 0.000 0.948 637 D HN 0.554 9.013 8.370 0.147 0.000 0.460 638 E N -1.627 118.464 120.200 -0.181 0.000 2.072 638 E HA -0.266 4.004 4.350 -0.133 0.000 0.191 638 E C 1.844 178.342 176.600 -0.171 0.000 0.985 638 E CA 3.229 59.545 56.400 -0.141 0.000 0.801 638 E CB -0.362 29.294 29.700 -0.072 0.000 0.750 638 E HN 0.346 8.627 8.360 -0.106 0.015 0.452 639 A N -0.575 122.142 122.820 -0.172 0.000 1.897 639 A HA -0.087 4.169 4.320 -0.108 0.000 0.215 639 A C 1.920 179.357 177.584 -0.245 0.000 1.181 639 A CA 2.522 54.468 52.037 -0.151 0.000 0.620 639 A CB -0.880 18.069 19.000 -0.085 0.000 0.821 639 A HN -0.201 7.859 8.150 -0.149 0.000 0.443 640 A N -1.803 120.734 122.820 -0.471 0.000 1.933 640 A HA -0.099 4.137 4.320 -0.463 -0.195 0.218 640 A C 1.924 179.223 177.584 -0.476 0.000 1.175 640 A CA 2.749 54.371 52.037 -0.691 0.000 0.628 640 A CB -0.619 17.273 19.000 -1.847 0.000 0.814 640 A HN 0.337 8.170 8.150 -0.528 0.000 0.444 641 T N 1.734 116.037 114.554 -0.419 0.000 2.746 641 T HA -0.372 3.842 4.350 -0.227 0.000 0.267 641 T C 1.833 176.442 174.700 -0.152 0.000 1.039 641 T CA 5.258 67.211 62.100 -0.244 0.000 1.142 641 T CB -0.437 68.315 68.868 -0.192 0.000 0.866 641 T HN -0.228 7.616 8.240 -0.472 0.113 0.444 642 V N 1.466 121.297 119.914 -0.138 0.000 2.255 642 V HA -0.444 3.636 4.120 -0.067 0.000 0.247 642 V C 1.717 177.769 176.094 -0.069 0.000 1.051 642 V CA 4.054 66.303 62.300 -0.085 0.000 1.018 642 V CB -0.712 31.067 31.823 -0.072 0.000 0.641 642 V HN -0.625 7.466 8.190 -0.166 0.000 0.445 643 V N -0.039 119.825 119.914 -0.083 0.000 2.287 643 V HA -0.406 3.695 4.120 -0.032 0.000 0.248 643 V C 1.871 177.942 176.094 -0.039 0.000 1.053 643 V CA 4.329 66.598 62.300 -0.053 0.000 1.027 643 V CB -0.819 30.971 31.823 -0.056 0.000 0.646 643 V HN -0.517 7.604 8.190 -0.114 0.000 0.447 644 C N -1.374 117.888 119.300 -0.063 0.000 2.425 644 C HA -0.388 4.072 4.460 0.001 0.000 0.277 644 C C 2.222 177.206 174.990 -0.010 0.000 1.280 644 C CA 3.888 62.889 59.018 -0.029 0.000 1.744 644 C CB -1.619 26.092 27.740 -0.049 0.000 1.989 644 C HN 0.207 8.370 8.230 -0.112 0.000 0.491 645 E N 1.108 121.292 120.200 -0.027 0.000 2.077 645 E HA -0.300 4.045 4.350 -0.007 0.000 0.193 645 E C 2.214 178.817 176.600 0.006 0.000 0.989 645 E CA 2.948 59.340 56.400 -0.012 0.000 0.800 645 E CB -0.449 29.236 29.700 -0.024 0.000 0.746 645 E HN -0.030 8.196 8.360 -0.050 0.104 0.452 646 M N -0.970 118.633 119.600 0.006 0.000 2.077 646 M HA -0.365 4.127 4.480 0.020 0.000 0.261 646 M C 2.594 178.923 176.300 0.048 0.000 1.070 646 M CA 4.153 59.465 55.300 0.020 0.000 1.125 646 M CB 0.168 32.775 32.600 0.011 0.000 1.339 646 M HN -0.613 7.588 8.290 -0.007 0.084 0.409 647 L N -1.700 119.556 121.223 0.054 0.000 2.056 647 L HA -0.342 4.076 4.340 0.130 0.000 0.207 647 L C 2.206 179.159 176.870 0.138 0.000 1.078 647 L CA 3.706 58.610 54.840 0.107 0.000 0.749 647 L CB -0.912 41.199 42.059 0.086 0.000 0.901 647 L HN -0.183 8.066 8.230 0.033 0.000 0.433 648 T N 1.550 116.154 114.554 0.083 0.000 2.720 648 T HA -0.335 4.238 4.350 0.076 -0.177 0.268 648 T C 2.493 177.223 174.700 0.049 0.000 1.037 648 T CA 4.250 66.388 62.100 0.063 0.000 1.144 648 T CB -0.471 68.417 68.868 0.033 0.000 0.864 648 T HN 0.425 8.579 8.240 0.057 0.121 0.444 649 A N 1.027 123.875 122.820 0.046 0.000 2.015 649 A HA -0.188 4.143 4.320 0.018 0.000 0.219 649 A C 0.853 178.466 177.584 0.047 0.000 1.163 649 A CA 2.499 54.556 52.037 0.034 0.000 0.646 649 A CB -0.966 18.051 19.000 0.029 0.000 0.806 649 A HN -0.183 7.988 8.150 0.045 0.005 0.448 650 A N -3.239 119.643 122.820 0.103 0.000 2.209 650 A HA -0.080 4.312 4.320 0.120 0.000 0.212 650 A C 0.189 177.802 177.584 0.049 0.000 1.158 650 A CA 0.158 52.295 52.037 0.167 0.000 0.742 650 A CB -0.202 19.006 19.000 0.347 0.000 0.790 650 A HN -0.410 7.660 8.150 0.119 0.152 0.472 651 G N -3.035 105.746 108.800 -0.031 0.000 2.175 651 G HA2 -0.341 3.434 3.960 -0.308 0.000 0.244 651 G HA3 -0.341 3.546 3.960 -0.121 0.000 0.244 651 G C -0.553 174.145 174.900 -0.338 0.000 0.982 651 G CA -0.109 44.867 45.100 -0.208 0.000 0.641 651 G HN -0.326 7.772 8.290 0.031 0.210 0.527 652 F N 0.466 120.430 119.950 0.024 0.000 2.397 652 F HA 0.098 4.653 4.527 0.047 0.000 0.331 652 F C -1.150 174.672 175.800 0.036 0.000 1.090 652 F CA -0.236 57.786 58.000 0.036 0.000 1.065 652 F CB 1.767 40.787 39.000 0.034 0.000 1.184 652 F HN -0.815 7.550 8.300 0.213 0.064 0.499 653 K N 2.105 122.645 120.400 0.233 0.000 2.227 653 K HA 0.237 4.614 4.320 0.096 0.000 0.280 653 K C -2.155 174.521 176.600 0.127 0.000 1.041 653 K CA -0.345 56.019 56.287 0.129 0.000 0.905 653 K CB 1.265 33.805 32.500 0.067 0.000 1.068 653 K HN 0.408 8.830 8.250 0.287 0.000 0.470 654 V N 4.819 124.788 119.914 0.092 0.000 2.604 654 V HA 0.589 4.987 4.120 0.086 -0.226 0.305 654 V C -0.266 175.878 176.094 0.083 0.000 1.043 654 V CA -2.477 59.874 62.300 0.085 0.000 0.888 654 V CB 2.412 34.283 31.823 0.081 0.000 0.995 654 V HN 0.253 8.492 8.190 0.081 0.000 0.429 655 I N 5.751 126.373 120.570 0.086 0.000 2.377 655 I HA 0.188 4.422 4.170 0.106 0.000 0.293 655 I C -1.679 174.552 176.117 0.189 0.000 0.987 655 I CA -1.122 60.240 61.300 0.102 0.000 1.185 655 I CB 2.146 40.172 38.000 0.044 0.000 1.341 655 I HN -0.131 8.126 8.210 0.078 0.000 0.455 656 W N 8.913 130.212 121.300 -0.002 0.000 2.308 656 W HA 0.332 5.141 4.660 0.005 -0.146 0.311 656 W C -1.515 175.004 176.519 0.001 0.000 1.088 656 W CA -1.743 55.603 57.345 0.002 0.000 1.309 656 W CB -0.057 29.405 29.460 0.004 0.000 1.229 656 W HN 0.201 8.558 8.180 0.295 0.000 0.427 657 L N 7.791 128.911 121.223 -0.171 0.000 2.346 657 L HA 0.330 4.422 4.340 -0.413 0.000 0.274 657 L C -0.475 176.164 176.870 -0.386 0.000 1.007 657 L CA -1.026 53.625 54.840 -0.315 0.000 0.818 657 L CB 2.189 44.179 42.059 -0.115 0.000 1.284 657 L HN 0.286 8.571 8.230 0.092 0.000 0.424 658 V N -0.738 118.919 119.914 -0.428 0.000 3.621 658 V HA 0.078 4.077 4.120 -0.202 0.000 0.285 658 V C -0.925 175.087 176.094 -0.136 0.000 1.346 658 V CA -0.035 62.094 62.300 -0.286 0.000 1.104 658 V CB 0.740 32.351 31.823 -0.354 0.000 0.913 658 V HN 0.310 8.242 8.190 -0.431 0.000 0.432 659 D N -1.745 118.585 120.400 -0.118 0.000 2.947 659 D HA 0.059 4.673 4.640 -0.043 0.000 0.224 659 D C 0.643 176.918 176.300 -0.042 0.000 1.230 659 D CA -0.940 53.021 54.000 -0.065 0.000 0.871 659 D CB 2.940 43.697 40.800 -0.071 0.000 1.671 659 D HN -0.913 7.305 8.370 -0.147 0.064 0.507 660 G N 1.442 110.235 108.800 -0.012 0.000 2.422 660 G HA2 -0.300 3.795 3.960 0.023 0.000 0.218 660 G HA3 -0.300 3.667 3.960 0.012 0.000 0.218 660 G C 1.005 175.897 174.900 -0.014 0.000 1.146 660 G CA 2.315 47.417 45.100 0.005 0.000 0.769 660 G HN 0.504 8.791 8.290 -0.005 0.000 0.547 661 S N 0.610 116.295 115.700 -0.024 0.000 2.399 661 S HA -0.230 4.215 4.470 -0.041 0.000 0.231 661 S C 1.820 176.392 174.600 -0.047 0.000 1.022 661 S CA 3.975 62.152 58.200 -0.037 0.000 0.983 661 S CB -0.705 62.475 63.200 -0.034 0.000 0.803 661 S HN -0.444 8.084 8.310 -0.021 -0.231 0.480 662 T N 5.143 119.666 114.554 -0.051 0.000 2.788 662 T HA -0.294 4.022 4.350 -0.056 0.000 0.268 662 T C 1.298 175.970 174.700 -0.048 0.000 1.044 662 T CA 4.405 66.470 62.100 -0.058 0.000 1.139 662 T CB -0.642 68.177 68.868 -0.082 0.000 0.867 662 T HN -0.826 7.268 8.240 -0.051 0.116 0.454 663 A N 1.327 124.125 122.820 -0.037 0.000 1.902 663 A HA -0.208 4.102 4.320 -0.016 0.000 0.217 663 A C 1.832 179.402 177.584 -0.023 0.000 1.181 663 A CA 2.989 55.015 52.037 -0.018 0.000 0.623 663 A CB -0.959 18.043 19.000 0.004 0.000 0.818 663 A HN -0.609 7.416 8.150 -0.036 0.103 0.443 664 L N -2.186 119.007 121.223 -0.049 0.000 2.079 664 L HA -0.506 3.769 4.340 -0.108 0.000 0.210 664 L C 2.324 179.146 176.870 -0.081 0.000 1.081 664 L CA 3.126 57.904 54.840 -0.104 0.000 0.752 664 L CB -0.759 41.196 42.059 -0.175 0.000 0.896 664 L HN -0.135 8.067 8.230 -0.046 0.000 0.433 665 D N -2.083 118.281 120.400 -0.060 0.000 2.117 665 D HA -0.269 4.341 4.640 -0.049 0.000 0.197 665 D C 1.871 178.153 176.300 -0.031 0.000 0.987 665 D CA 3.105 57.078 54.000 -0.046 0.000 0.829 665 D CB 0.405 41.180 40.800 -0.042 0.000 0.961 665 D HN -0.538 7.788 8.370 -0.058 0.009 0.460 666 Q N -1.467 118.318 119.800 -0.025 0.000 2.200 666 Q HA -0.121 4.212 4.340 -0.011 0.000 0.197 666 Q C 2.454 178.458 176.000 0.006 0.000 0.953 666 Q CA 2.265 58.061 55.803 -0.012 0.000 0.851 666 Q CB 1.014 29.743 28.738 -0.016 0.000 0.938 666 Q HN -0.706 7.466 8.270 -0.029 0.081 0.488 667 L N 1.248 122.477 121.223 0.010 0.000 2.064 667 L HA -0.509 3.861 4.340 0.050 0.000 0.216 667 L C 0.952 177.847 176.870 0.043 0.000 1.077 667 L CA 4.238 59.100 54.840 0.037 0.000 0.766 667 L CB -0.178 41.910 42.059 0.049 0.000 0.890 667 L HN 0.940 9.041 8.230 -0.001 0.129 0.435 668 D N -1.387 119.025 120.400 0.020 0.000 2.144 668 D HA -0.301 4.364 4.640 0.041 0.000 0.199 668 D C 1.444 177.756 176.300 0.020 0.000 0.984 668 D CA 2.741 56.753 54.000 0.020 0.000 0.834 668 D CB -0.677 40.118 40.800 -0.008 0.000 0.955 668 D HN -0.406 7.957 8.370 -0.004 0.005 0.465 669 L N -1.580 119.654 121.223 0.018 0.000 2.068 669 L HA -0.139 4.211 4.340 0.016 0.000 0.204 669 L C 2.198 179.096 176.870 0.047 0.000 1.076 669 L CA 2.067 56.920 54.840 0.022 0.000 0.753 669 L CB 0.422 42.489 42.059 0.012 0.000 0.910 669 L HN -0.405 7.703 8.230 0.011 0.128 0.439 670 L N -7.461 113.801 121.223 0.066 0.000 2.270 670 L HA 0.038 4.477 4.340 0.166 0.000 0.210 670 L C 0.428 177.380 176.870 0.137 0.000 1.104 670 L CA 0.685 55.609 54.840 0.141 0.000 0.804 670 L CB 0.392 42.538 42.059 0.145 0.000 0.937 670 L HN -0.025 8.123 8.230 0.049 0.111 0.450 671 Q N -2.033 117.818 119.800 0.085 0.000 2.409 671 Q HA -0.324 4.117 4.340 0.064 -0.063 0.363 671 Q C -2.234 173.805 176.000 0.064 0.000 1.356 671 Q CA -0.004 55.835 55.803 0.061 0.000 1.044 671 Q CB -0.874 27.880 28.738 0.027 0.000 1.173 671 Q HN 0.104 8.289 8.270 0.072 0.128 0.309 672 P HA 0.062 4.542 4.420 0.099 0.000 0.279 672 P C -0.941 176.384 177.300 0.042 0.000 1.252 672 P CA -0.789 62.362 63.100 0.085 0.000 0.811 672 P CB 0.924 32.686 31.700 0.103 0.000 1.035 673 I N -6.788 113.798 120.570 0.027 0.000 3.603 673 I HA 0.237 4.419 4.170 0.019 0.000 0.297 673 I C -1.011 175.108 176.117 0.003 0.000 1.269 673 I CA -0.026 61.282 61.300 0.013 0.000 1.361 673 I CB 0.944 38.947 38.000 0.004 0.000 1.063 673 I HN -0.301 7.930 8.210 0.035 0.000 0.448 674 V N 0.517 120.432 119.914 0.002 0.000 2.686 674 V HA 0.335 4.562 4.120 -0.031 -0.125 0.306 674 V C -2.398 173.686 176.094 -0.017 0.000 1.065 674 V CA -0.907 61.379 62.300 -0.024 0.000 0.894 674 V CB 3.531 35.320 31.823 -0.056 0.000 1.004 674 V HN -0.849 7.308 8.190 0.022 0.047 0.424 675 I N 5.595 126.141 120.570 -0.040 0.000 2.439 675 I HA 0.373 4.671 4.170 -0.016 -0.137 0.285 675 I C -1.867 174.191 176.117 -0.098 0.000 1.021 675 I CA -1.064 60.210 61.300 -0.043 0.000 1.091 675 I CB 2.416 40.397 38.000 -0.031 0.000 1.242 675 I HN 1.160 9.224 8.210 -0.055 0.113 0.439 676 L N 6.867 128.046 121.223 -0.074 0.000 2.317 676 L HA 0.598 4.996 4.340 -0.179 -0.165 0.281 676 L C -1.224 175.599 176.870 -0.079 0.000 1.024 676 L CA -0.782 53.996 54.840 -0.103 0.000 0.810 676 L CB 2.430 44.459 42.059 -0.050 0.000 1.240 676 L HN 1.096 9.198 8.230 -0.033 0.109 0.427 677 M N 0.867 120.383 119.600 -0.139 0.000 2.326 677 M HA 0.408 4.914 4.480 0.043 0.000 0.292 677 M C -1.417 174.951 176.300 0.113 0.000 1.081 677 M CA -1.021 54.267 55.300 -0.019 0.000 0.919 677 M CB 5.010 37.581 32.600 -0.049 0.000 1.634 677 M HN 0.483 8.618 8.290 -0.258 0.000 0.451 678 A N 3.525 126.456 122.820 0.184 0.000 2.445 678 A HA -0.108 4.355 4.320 0.239 0.000 0.242 678 A C -1.776 176.059 177.584 0.419 0.000 1.075 678 A CA 0.549 52.734 52.037 0.247 0.000 0.777 678 A CB 0.627 19.730 19.000 0.171 0.000 1.013 678 A HN 0.249 8.492 8.150 0.154 0.000 0.493 679 W N 2.637 124.042 121.300 0.175 0.000 2.940 679 W HA 0.511 5.420 4.660 0.199 -0.129 0.297 679 W C -2.391 174.184 176.519 0.094 0.000 1.149 679 W CA -0.972 56.478 57.345 0.175 0.000 1.564 679 W CB 1.070 30.648 29.460 0.197 0.000 1.010 679 W HN -0.305 8.140 8.180 0.442 0.000 0.578 680 P HA 0.011 4.431 4.420 0.001 0.000 0.270 680 P C -1.356 175.856 177.300 -0.145 0.000 1.216 680 P CA -0.484 62.604 63.100 -0.020 0.000 0.788 680 P CB -0.679 31.041 31.700 0.033 0.000 0.883 681 P HA -0.108 4.189 4.420 -0.206 0.000 0.215 681 P C -1.162 176.070 177.300 -0.113 0.000 1.157 681 P CA 2.277 65.293 63.100 -0.141 0.000 0.874 681 P CB -2.172 29.479 31.700 -0.081 0.000 0.790 682 P HA -0.167 4.233 4.420 -0.034 0.000 0.229 682 P C -0.690 176.587 177.300 -0.038 0.000 1.150 682 P CA 0.353 63.433 63.100 -0.034 0.000 0.765 682 P CB -0.029 31.671 31.700 -0.000 0.000 0.783 683 D N -0.739 119.615 120.400 -0.076 0.000 2.329 683 D HA -0.028 4.605 4.640 -0.013 0.000 0.246 683 D C -0.175 176.054 176.300 -0.119 0.000 1.111 683 D CA 0.024 53.980 54.000 -0.073 0.000 0.941 683 D CB 1.640 42.389 40.800 -0.083 0.000 1.169 683 D HN -0.385 7.685 8.370 -0.109 0.235 0.441 684 Q N 2.433 122.194 119.800 -0.064 0.000 1.532 684 Q HA -0.086 4.192 4.340 -0.104 0.000 0.153 684 Q C 1.076 177.076 176.000 -0.000 0.000 0.638 684 Q CA 1.106 56.874 55.803 -0.060 0.000 0.676 684 Q CB 1.204 29.908 28.738 -0.056 0.000 1.145 684 Q HN 0.066 8.326 8.270 -0.016 0.000 0.351 685 S N 1.311 117.021 115.700 0.015 0.000 2.423 685 S HA -0.248 4.234 4.470 0.021 0.000 0.231 685 S C 1.407 176.046 174.600 0.065 0.000 1.014 685 S CA 2.990 61.207 58.200 0.029 0.000 0.965 685 S CB -0.282 62.927 63.200 0.015 0.000 0.785 685 S HN 0.271 8.586 8.310 0.009 0.000 0.495 686 C N 2.903 122.264 119.300 0.101 0.000 2.419 686 C HA -0.243 4.294 4.460 0.128 0.000 0.283 686 C C 1.061 176.170 174.990 0.198 0.000 1.373 686 C CA 1.967 61.083 59.018 0.165 0.000 1.781 686 C CB -1.215 26.683 27.740 0.264 0.000 1.886 686 C HN -0.460 7.960 8.230 0.088 -0.138 0.520 687 L N -0.958 120.367 121.223 0.169 0.000 2.131 687 L HA -0.375 4.113 4.340 0.246 0.000 0.210 687 L C 1.898 178.845 176.870 0.128 0.000 1.092 687 L CA 2.505 57.447 54.840 0.170 0.000 0.759 687 L CB -0.335 41.790 42.059 0.110 0.000 0.903 687 L HN -0.566 7.571 8.230 0.120 0.164 0.435 688 L N -1.886 119.394 121.223 0.095 0.000 2.093 688 L HA -0.282 4.102 4.340 0.073 0.000 0.208 688 L C 2.581 179.514 176.870 0.104 0.000 1.085 688 L CA 2.545 57.432 54.840 0.079 0.000 0.755 688 L CB -0.431 41.657 42.059 0.049 0.000 0.904 688 L HN -0.484 7.678 8.230 0.084 0.119 0.435 689 L N -0.359 120.932 121.223 0.113 0.000 2.046 689 L HA -0.392 4.038 4.340 0.151 0.000 0.208 689 L C 1.897 178.859 176.870 0.153 0.000 1.077 689 L CA 3.107 58.029 54.840 0.136 0.000 0.747 689 L CB 0.019 42.144 42.059 0.109 0.000 0.896 689 L HN -0.851 7.361 8.230 0.105 0.081 0.432 690 L N -2.853 118.457 121.223 0.145 0.000 2.083 690 L HA -0.518 3.891 4.340 0.115 0.000 0.209 690 L C 2.065 178.996 176.870 0.101 0.000 1.083 690 L CA 3.054 57.974 54.840 0.133 0.000 0.752 690 L CB -0.728 41.438 42.059 0.178 0.000 0.899 690 L HN -0.469 7.778 8.230 0.158 0.078 0.433 691 Q N -1.081 118.784 119.800 0.107 0.000 2.084 691 Q HA -0.459 3.914 4.340 0.056 0.000 0.202 691 Q C 2.035 178.088 176.000 0.089 0.000 0.978 691 Q CA 3.321 59.172 55.803 0.081 0.000 0.844 691 Q CB -0.287 28.497 28.738 0.076 0.000 0.898 691 Q HN -0.414 7.826 8.270 0.119 0.101 0.426 692 H N 0.659 119.744 119.070 0.025 0.000 2.319 692 H HA -0.266 4.294 4.556 0.007 0.000 0.299 692 H C 2.299 177.644 175.328 0.029 0.000 1.092 692 H CA 3.089 59.156 56.048 0.031 0.000 1.302 692 H CB 0.371 30.172 29.762 0.065 0.000 1.373 692 H HN -0.636 7.695 8.280 0.225 0.084 0.497 693 L N -2.504 118.647 121.223 -0.121 0.000 2.079 693 L HA -0.337 3.828 4.340 -0.290 0.000 0.210 693 L C 1.716 178.511 176.870 -0.125 0.000 1.081 693 L CA 2.979 57.718 54.840 -0.168 0.000 0.752 693 L CB -0.435 41.597 42.059 -0.045 0.000 0.896 693 L HN -0.309 7.947 8.230 0.042 0.000 0.433 694 R N -1.715 118.741 120.500 -0.073 0.000 2.092 694 R HA -0.311 4.000 4.340 -0.050 0.000 0.231 694 R C 3.277 179.501 176.300 -0.126 0.000 1.119 694 R CA 2.878 58.939 56.100 -0.066 0.000 0.970 694 R CB -0.036 30.247 30.300 -0.027 0.000 0.864 694 R HN -0.394 7.755 8.270 -0.033 0.101 0.440 695 E N -1.721 118.355 120.200 -0.207 0.000 2.106 695 E HA -0.189 3.993 4.350 -0.279 0.000 0.192 695 E C 1.117 177.349 176.600 -0.614 0.000 0.984 695 E CA 2.419 58.575 56.400 -0.408 0.000 0.806 695 E CB 0.481 29.885 29.700 -0.493 0.000 0.750 695 E HN -0.387 7.780 8.360 -0.161 0.096 0.458 696 H N -4.474 114.524 119.070 -0.120 0.000 2.587 696 H HA 0.360 4.881 4.556 -0.058 0.000 0.245 696 H C -0.672 174.579 175.328 -0.127 0.000 1.238 696 H CA -1.876 54.102 56.048 -0.118 0.000 0.963 696 H CB -0.848 28.828 29.762 -0.143 0.000 1.904 696 H HN -0.312 7.682 8.280 -0.343 0.080 0.584 697 Q N 0.719 120.495 119.800 -0.039 0.000 2.135 697 Q HA -0.264 4.054 4.340 -0.047 -0.006 0.204 697 Q C -0.669 175.328 176.000 -0.005 0.000 0.981 697 Q CA 2.120 57.904 55.803 -0.032 0.000 0.856 697 Q CB 0.441 29.160 28.738 -0.031 0.000 0.902 697 Q HN -0.687 7.482 8.270 -0.072 0.058 0.425 698 A N -0.807 122.020 122.820 0.012 0.000 2.310 698 A HA 0.039 4.361 4.320 0.004 0.000 0.300 698 A C -1.403 176.197 177.584 0.027 0.000 1.269 698 A CA -0.229 51.817 52.037 0.015 0.000 0.909 698 A CB -0.311 18.698 19.000 0.016 0.000 1.144 698 A HN -0.262 7.884 8.150 0.016 0.013 0.540 699 D N 2.191 122.600 120.400 0.016 0.000 2.795 699 D HA 0.090 4.744 4.640 0.023 0.000 0.206 699 D C -3.087 173.227 176.300 0.023 0.000 1.278 699 D CA -1.808 52.206 54.000 0.023 0.000 0.839 699 D CB 0.275 41.092 40.800 0.028 0.000 1.700 699 D HN -0.387 7.987 8.370 0.007 0.000 0.549 700 P HA -0.200 4.163 4.420 -0.095 0.000 0.269 700 P C -0.859 176.479 177.300 0.063 0.000 1.200 700 P CA 0.424 63.513 63.100 -0.019 0.000 0.779 700 P CB 0.434 32.153 31.700 0.032 0.000 0.841 701 H N -4.450 114.617 119.070 -0.006 0.000 2.765 701 H HA -0.165 4.386 4.556 -0.007 0.000 0.332 701 H C -1.759 173.564 175.328 -0.007 0.000 1.180 701 H CA -0.551 55.493 56.048 -0.007 0.000 1.142 701 H CB -1.918 27.840 29.762 -0.007 0.000 1.576 701 H HN 0.058 8.074 8.280 -0.440 0.000 0.420 702 P HA 0.091 4.526 4.420 0.026 0.000 0.260 702 P C -1.797 175.521 177.300 0.029 0.000 1.207 702 P CA -0.922 62.193 63.100 0.024 0.000 0.780 702 P CB -0.509 31.190 31.700 -0.003 0.000 0.789 703 P HA -0.126 4.407 4.420 0.025 -0.098 0.314 703 P C -1.528 175.771 177.300 -0.001 0.000 1.376 703 P CA 0.034 63.145 63.100 0.018 0.000 0.821 703 P CB 0.624 32.334 31.700 0.015 0.000 1.691 704 L N -2.758 118.456 121.223 -0.016 0.000 2.562 704 L HA 0.247 4.572 4.340 -0.025 0.000 0.266 704 L C -2.032 174.802 176.870 -0.061 0.000 0.949 704 L CA -0.637 54.184 54.840 -0.032 0.000 0.879 704 L CB 2.916 44.953 42.059 -0.036 0.000 1.278 704 L HN -0.240 7.981 8.230 -0.016 0.000 0.404 705 V N 3.958 123.826 119.914 -0.076 0.000 2.398 705 V HA 0.878 5.130 4.120 -0.184 -0.243 0.286 705 V C -0.688 175.284 176.094 -0.204 0.000 1.026 705 V CA -2.138 60.063 62.300 -0.166 0.000 0.868 705 V CB 0.822 32.545 31.823 -0.166 0.000 0.982 705 V HN 0.529 8.690 8.190 -0.048 0.000 0.443 706 L N 6.348 127.396 121.223 -0.292 0.000 2.365 706 L HA 0.701 5.189 4.340 -0.093 -0.203 0.273 706 L C -1.265 175.372 176.870 -0.388 0.000 1.000 706 L CA -0.877 53.835 54.840 -0.213 0.000 0.819 706 L CB 3.268 45.263 42.059 -0.106 0.000 1.284 706 L HN 0.442 8.490 8.230 -0.304 0.000 0.418 707 F N 1.425 121.350 119.950 -0.042 0.000 2.427 707 F HA 0.601 5.334 4.527 0.025 -0.190 0.346 707 F C -0.247 175.566 175.800 0.023 0.000 1.120 707 F CA -1.375 56.611 58.000 -0.024 0.000 1.033 707 F CB 2.093 41.000 39.000 -0.155 0.000 1.126 707 F HN -0.073 8.325 8.300 0.163 0.000 0.462 708 L N 1.673 123.033 121.223 0.227 0.000 2.357 708 L HA 0.174 4.586 4.340 0.120 0.000 0.273 708 L C 0.920 177.915 176.870 0.208 0.000 1.080 708 L CA -0.294 54.646 54.840 0.166 0.000 0.803 708 L CB 0.409 42.540 42.059 0.119 0.000 1.174 708 L HN -0.300 8.076 8.230 0.244 0.000 0.443 709 G N 1.354 110.240 108.800 0.144 0.000 2.554 709 G HA2 -0.371 3.688 3.960 0.164 0.000 0.253 709 G HA3 -0.371 3.648 3.960 0.099 0.000 0.253 709 G C -1.141 173.841 174.900 0.136 0.000 1.172 709 G CA -0.009 45.173 45.100 0.138 0.000 0.950 709 G HN -0.001 8.354 8.290 0.108 0.000 0.557 710 E N 3.593 123.896 120.200 0.172 0.000 2.283 710 E HA 0.372 4.776 4.350 0.090 0.000 0.267 710 E C -2.028 174.643 176.600 0.117 0.000 1.045 710 E CA -2.720 53.764 56.400 0.140 0.000 0.884 710 E CB 0.101 29.890 29.700 0.148 0.000 1.106 710 E HN 0.269 8.755 8.360 0.210 0.000 0.408 711 P HA 0.158 4.432 4.420 -0.243 0.000 0.278 711 P C -1.913 175.230 177.300 -0.263 0.000 1.238 711 P CA -1.823 61.179 63.100 -0.163 0.000 0.794 711 P CB -0.465 31.168 31.700 -0.112 0.000 0.955 712 P HA 0.004 4.213 4.420 -0.352 0.000 0.269 712 P C -0.560 176.612 177.300 -0.214 0.000 1.209 712 P CA -0.579 62.131 63.100 -0.650 0.000 0.776 712 P CB 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716 L CB -0.306 41.742 42.059 -0.018 0.000 0.910 716 L HN -0.073 8.079 8.230 -0.053 0.047 0.437 717 L N -3.900 117.241 121.223 -0.137 0.000 2.179 717 L HA -0.290 4.008 4.340 -0.071 0.000 0.208 717 L C 1.997 178.716 176.870 -0.252 0.000 1.096 717 L CA 2.573 57.281 54.840 -0.220 0.000 0.779 717 L CB -0.532 41.213 42.059 -0.524 0.000 0.922 717 L HN -0.653 7.487 8.230 -0.149 0.000 0.443 718 T N 0.677 115.069 114.554 -0.269 0.000 2.746 718 T HA -0.301 3.891 4.350 -0.263 0.000 0.267 718 T C 1.378 176.025 174.700 -0.089 0.000 1.039 718 T CA 3.630 65.606 62.100 -0.207 0.000 1.142 718 T CB -0.484 68.276 68.868 -0.180 0.000 0.866 718 T HN -0.642 7.446 8.240 -0.254 0.000 0.444 719 A N 0.234 123.013 122.820 -0.068 0.000 1.902 719 A HA -0.222 4.079 4.320 -0.032 0.000 0.217 719 A C 0.990 178.568 177.584 -0.010 0.000 1.181 719 A CA 2.461 54.477 52.037 -0.034 0.000 0.623 719 A CB -0.273 18.710 19.000 -0.030 0.000 0.818 719 A HN -0.306 7.692 8.150 -0.083 0.103 0.443 720 Q N -3.776 116.026 119.800 0.004 0.000 2.451 720 Q HA -0.082 4.269 4.340 0.019 0.000 0.206 720 Q C -0.194 175.853 176.000 0.079 0.000 0.947 720 Q CA -0.024 55.800 55.803 0.035 0.000 0.937 720 Q CB 0.586 29.352 28.738 0.046 0.000 1.025 720 Q HN -0.643 7.545 8.270 -0.012 0.075 0.511 721 A N -0.225 122.659 122.820 0.108 0.000 2.450 721 A HA -0.109 4.385 4.320 0.291 0.000 0.255 721 A C -0.145 177.486 177.584 0.079 0.000 1.096 721 A CA 0.172 52.326 52.037 0.195 0.000 0.778 721 A CB 0.410 19.531 19.000 0.202 0.000 1.031 721 A HN -0.586 7.391 8.150 0.046 0.201 0.494 722 S N 4.050 119.778 115.700 0.048 0.000 2.458 722 S HA -0.100 4.375 4.470 0.009 0.000 0.223 722 S C 0.258 174.865 174.600 0.012 0.000 1.019 722 S CA 0.824 59.031 58.200 0.011 0.000 0.937 722 S CB 1.434 64.625 63.200 -0.016 0.000 0.788 722 S HN 0.686 8.899 8.310 0.037 0.119 0.511 723 A N 0.522 123.360 122.820 0.031 0.000 2.560 723 A HA 0.160 4.493 4.320 0.021 0.000 0.300 723 A C -2.623 174.996 177.584 0.059 0.000 1.062 723 A CA 0.047 52.099 52.037 0.026 0.000 0.767 723 A CB 1.632 20.631 19.000 -0.001 0.000 1.288 723 A HN -0.647 7.534 8.150 0.052 0.000 0.396 724 I N 2.636 123.238 120.570 0.053 0.000 2.342 724 I HA 0.052 4.302 4.170 0.133 0.000 0.291 724 I C -0.456 175.690 176.117 0.048 0.000 1.010 724 I CA -0.163 61.179 61.300 0.070 0.000 1.308 724 I CB 0.733 38.748 38.000 0.024 0.000 1.400 724 I HN 0.159 8.387 8.210 0.030 0.000 0.488 725 L N 8.402 129.663 121.223 0.064 0.000 2.331 725 L HA 0.299 4.657 4.340 0.029 0.000 0.275 725 L C -1.075 175.826 176.870 0.052 0.000 1.022 725 L CA -0.398 54.469 54.840 0.044 0.000 0.812 725 L CB 1.226 43.307 42.059 0.036 0.000 1.257 725 L HN 0.729 9.018 8.230 0.098 0.000 0.435 726 S N 0.922 116.644 115.700 0.037 0.000 5.768 726 S HA 0.042 4.541 4.470 0.047 0.000 0.129 726 S C -0.528 174.087 174.600 0.026 0.000 1.124 726 S CA 0.616 58.838 58.200 0.038 0.000 1.411 726 S CB 1.031 64.253 63.200 0.036 0.000 1.995 726 S HN 0.432 8.758 8.310 0.027 0.000 0.565 727 K N 2.043 122.454 120.400 0.019 0.000 3.253 727 K HA 0.432 4.761 4.320 0.014 0.000 0.174 727 K C -2.433 174.173 176.600 0.011 0.000 1.071 727 K CA -1.894 54.402 56.287 0.014 0.000 0.836 727 K CB -0.288 32.220 32.500 0.013 0.000 0.922 727 K HN 0.075 8.337 8.250 0.019 0.000 0.565 728 P HA 0.008 4.432 4.420 0.006 0.000 0.279 728 P C -1.148 176.155 177.300 0.006 0.000 1.239 728 P CA -0.649 62.455 63.100 0.006 0.000 0.789 728 P CB 0.921 32.624 31.700 0.004 0.000 0.933 729 L N 4.315 125.541 121.223 0.005 0.000 2.565 729 L HA -0.175 4.168 4.340 0.006 0.000 0.275 729 L C -0.498 176.376 176.870 0.007 0.000 1.137 729 L CA 0.359 55.202 54.840 0.006 0.000 0.915 729 L CB -0.432 41.630 42.059 0.005 0.000 1.232 729 L HN 0.205 8.438 8.230 0.004 0.000 0.473 730 D N 3.349 123.754 120.400 0.008 0.000 10.993 730 D HA -0.189 4.457 4.640 0.011 0.000 0.355 730 D C -1.235 175.071 176.300 0.010 0.000 3.109 730 D CA 0.907 54.913 54.000 0.010 0.000 2.648 730 D CB -0.354 40.453 40.800 0.012 0.000 1.149 730 D HN -0.063 8.312 8.370 0.007 0.000 0.930 731 P HA -0.198 4.223 4.420 0.002 0.000 0.236 731 P C 0.563 177.870 177.300 0.011 0.000 1.172 731 P CA 1.458 64.565 63.100 0.011 0.000 0.759 731 P CB 0.208 31.921 31.700 0.023 0.000 0.843 732 Q N -1.804 118.006 119.800 0.017 0.000 2.224 732 Q HA -0.249 4.111 4.340 0.034 0.000 0.203 732 Q C 2.249 178.252 176.000 0.004 0.000 0.970 732 Q CA 2.992 58.807 55.803 0.020 0.000 0.865 732 Q CB -0.817 27.935 28.738 0.023 0.000 0.922 732 Q HN 0.079 8.237 8.270 0.017 0.123 0.445 733 L N 0.103 121.324 121.223 -0.003 0.000 2.046 733 L HA -0.230 4.106 4.340 -0.007 0.000 0.208 733 L C 1.373 178.226 176.870 -0.028 0.000 1.077 733 L CA 2.973 57.806 54.840 -0.011 0.000 0.747 733 L CB -0.181 41.874 42.059 -0.007 0.000 0.896 733 L HN -0.577 7.632 8.230 0.001 0.021 0.432 734 L N -2.099 119.101 121.223 -0.038 0.000 2.042 734 L HA -0.334 3.968 4.340 -0.065 0.000 0.210 734 L C 1.595 178.395 176.870 -0.116 0.000 1.076 734 L CA 2.940 57.738 54.840 -0.071 0.000 0.749 734 L CB -0.375 41.639 42.059 -0.075 0.000 0.893 734 L HN -0.326 7.889 8.230 -0.026 0.000 0.432 735 L N -3.375 117.786 121.223 -0.103 0.000 2.083 735 L HA -0.444 3.718 4.340 -0.295 0.000 0.209 735 L C 2.085 178.911 176.870 -0.073 0.000 1.083 735 L CA 3.123 57.887 54.840 -0.127 0.000 0.752 735 L CB -1.038 41.024 42.059 0.005 0.000 0.899 735 L HN -0.546 7.572 8.230 -0.059 0.077 0.433 736 T N 1.431 115.963 114.554 -0.037 0.000 2.720 736 T HA -0.326 4.021 4.350 -0.005 0.000 0.268 736 T C 2.176 176.856 174.700 -0.033 0.000 1.037 736 T CA 4.649 66.737 62.100 -0.020 0.000 1.144 736 T CB -0.902 67.959 68.868 -0.011 0.000 0.864 736 T HN 0.000 8.113 8.240 -0.031 0.109 0.444 737 T N 3.845 118.369 114.554 -0.050 0.000 2.746 737 T HA -0.328 4.001 4.350 -0.035 0.000 0.267 737 T C 1.370 176.032 174.700 -0.063 0.000 1.039 737 T CA 3.995 66.064 62.100 -0.051 0.000 1.142 737 T CB -0.416 68.417 68.868 -0.057 0.000 0.866 737 T HN -0.530 7.585 8.240 -0.056 0.091 0.444 738 L N 0.141 121.301 121.223 -0.105 0.000 2.046 738 L HA -0.377 3.905 4.340 -0.097 0.000 0.208 738 L C 1.990 178.831 176.870 -0.049 0.000 1.077 738 L CA 3.120 57.890 54.840 -0.117 0.000 0.747 738 L CB -0.197 41.703 42.059 -0.266 0.000 0.896 738 L HN -0.608 7.465 8.230 -0.133 0.077 0.432 739 Q N -1.949 117.834 119.800 -0.028 0.000 2.167 739 Q HA -0.250 4.109 4.340 0.033 0.000 0.202 739 Q C 2.896 178.900 176.000 0.007 0.000 0.970 739 Q CA 2.432 58.243 55.803 0.013 0.000 0.855 739 Q CB -0.643 28.112 28.738 0.028 0.000 0.911 739 Q HN 0.368 8.611 8.270 -0.046 0.000 0.438 740 G N -0.958 107.838 108.800 -0.005 0.000 2.564 740 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.217 740 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 740 G C 0.044 174.945 174.900 0.001 0.000 1.120 740 G CA 1.345 46.443 45.100 -0.003 0.000 0.752 740 G HN 0.124 8.293 8.290 -0.016 0.112 0.558 741 L N 0.338 121.564 121.223 0.005 0.000 2.131 741 L HA -0.060 4.287 4.340 0.011 0.000 0.206 741 L C -0.030 176.853 176.870 0.022 0.000 1.087 741 L CA 0.958 55.807 54.840 0.014 0.000 0.767 741 L CB 1.141 43.212 42.059 0.020 0.000 0.917 741 L HN -0.778 7.343 8.230 0.002 0.110 0.441 742 C N -1.086 118.228 119.300 0.023 0.000 3.690 742 C HA -0.197 4.278 4.460 0.025 0.000 0.295 742 C C -2.079 172.930 174.990 0.032 0.000 1.283 742 C CA -0.642 58.390 59.018 0.024 0.000 2.212 742 C CB -0.802 26.948 27.740 0.017 0.000 1.407 742 C HN -0.362 7.881 8.230 0.022 0.000 0.595 743 P HA 0.337 4.799 4.420 0.069 0.000 0.287 743 P C -2.180 175.141 177.300 0.035 0.000 1.307 743 P CA -0.922 62.206 63.100 0.047 0.000 0.777 743 P CB 0.274 31.997 31.700 0.038 0.000 0.883 744 P HA 0.232 4.665 4.420 0.021 0.000 0.296 744 P C -1.548 175.766 177.300 0.024 0.000 1.306 744 P CA -0.191 62.925 63.100 0.028 0.000 0.818 744 P CB 0.666 32.383 31.700 0.028 0.000 0.969 745 N N 0.000 118.708 118.700 0.013 0.000 1.763 745 N HA 0.000 4.745 4.740 0.008 0.000 0.220 745 N CA 0.000 53.053 53.050 0.005 0.000 0.885 745 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 745 N HN 0.000 8.387 8.380 0.011 0.000 0.667