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 3ino_1_B DATA FIRST_RESID 593 DATA SEQUENCE GSRFHYDRNN IAVGADESVV KEAHREVINS STEGLLLNID KDIRKILSGY DATA SEQUENCE IVEIEDTEGL KEVINDRYDM LNISSLRQDG KTFIDFKKYN DKLPLYISNP DATA SEQUENCE NYKVNVYAVT KENTXXXXXX XXXTSTNGIK KILIFSKKGY EIG 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 593 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 593 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 593 G C 0.000 174.934 174.900 0.057 0.000 0.946 593 G CA 0.000 45.125 45.100 0.042 0.000 0.502 594 S N -0.818 114.939 115.700 0.095 0.000 2.501 594 S HA 0.526 4.995 4.470 -0.001 0.000 0.301 594 S C 1.050 175.702 174.600 0.086 0.000 1.096 594 S CA -0.531 57.747 58.200 0.131 0.000 1.063 594 S CB 2.316 65.662 63.200 0.243 0.000 1.042 594 S HN 0.680 8.990 8.310 -0.000 0.000 0.494 595 R N 0.257 120.744 120.500 -0.022 0.000 2.096 595 R HA 0.047 4.387 4.340 -0.001 0.000 0.235 595 R C -0.389 175.691 176.300 -0.367 0.000 1.127 595 R CA 1.266 57.198 56.100 -0.280 0.000 0.968 595 R CB -0.222 29.740 30.300 -0.564 0.000 0.861 595 R HN 0.633 8.903 8.270 -0.000 0.000 0.440 596 F N -1.086 118.889 119.950 0.042 0.000 2.523 596 F HA 0.313 4.840 4.527 -0.001 0.000 0.329 596 F C 0.431 176.201 175.800 -0.051 0.000 1.061 596 F CA -0.906 56.997 58.000 -0.161 0.000 0.967 596 F CB 1.014 39.775 39.000 -0.400 0.000 1.218 596 F HN -0.095 8.205 8.300 -0.000 0.000 0.480 597 H N 0.594 119.644 119.070 -0.034 0.000 2.527 597 H HA 0.327 4.883 4.556 -0.001 0.000 0.321 597 H C -1.332 173.827 175.328 -0.281 0.000 1.087 597 H CA -0.609 55.402 56.048 -0.062 0.000 1.337 597 H CB 0.846 30.604 29.762 -0.007 0.000 1.440 597 H HN 0.460 8.740 8.280 -0.000 0.000 0.490 598 Y N 1.631 122.043 120.300 0.186 0.000 2.446 598 Y HA 0.088 4.638 4.550 -0.001 0.000 0.338 598 Y C 0.472 176.411 175.900 0.065 0.000 1.055 598 Y CA -1.014 57.146 58.100 0.100 0.000 1.101 598 Y CB 1.114 39.621 38.460 0.078 0.000 1.221 598 Y HN 0.726 9.006 8.280 -0.000 0.000 0.460 599 D N 0.801 121.304 120.400 0.170 0.000 2.478 599 D HA 0.123 4.762 4.640 -0.001 0.000 0.269 599 D C 1.013 177.377 176.300 0.105 0.000 1.232 599 D CA -0.742 53.322 54.000 0.107 0.000 1.059 599 D CB 0.479 41.318 40.800 0.064 0.000 1.104 599 D HN 0.651 9.021 8.370 -0.000 0.000 0.566 600 R N -0.582 119.956 120.500 0.064 0.000 2.285 600 R HA -0.012 4.328 4.340 -0.001 0.000 0.213 600 R C -0.047 176.278 176.300 0.042 0.000 1.068 600 R CA 0.859 56.987 56.100 0.046 0.000 1.004 600 R CB -0.793 29.524 30.300 0.029 0.000 0.873 600 R HN 0.331 8.601 8.270 -0.000 0.000 0.467 601 N N 1.115 119.845 118.700 0.050 0.000 2.279 601 N HA 0.097 4.837 4.740 -0.001 0.000 0.226 601 N C -0.746 174.800 175.510 0.060 0.000 1.126 601 N CA -0.250 52.825 53.050 0.042 0.000 0.846 601 N CB 0.580 39.087 38.487 0.034 0.000 1.050 601 N HN 0.177 8.557 8.380 -0.000 0.000 0.502 602 N N 0.614 119.371 118.700 0.095 0.000 2.747 602 N HA -0.176 4.564 4.740 -0.001 0.000 0.249 602 N C -0.940 174.712 175.510 0.236 0.000 1.107 602 N CA 0.780 53.910 53.050 0.133 0.000 0.707 602 N CB -1.100 37.384 38.487 -0.006 0.000 1.054 602 N HN 0.430 8.810 8.380 -0.000 0.000 0.555 603 I N 0.506 121.196 120.570 0.199 0.000 2.353 603 I HA 0.368 4.537 4.170 -0.001 0.000 0.293 603 I C 1.050 177.219 176.117 0.086 0.000 0.992 603 I CA -0.718 60.662 61.300 0.134 0.000 1.268 603 I CB 1.495 39.525 38.000 0.049 0.000 1.387 603 I HN 0.069 8.279 8.210 -0.000 0.000 0.478 604 A N 5.901 128.676 122.820 -0.075 0.000 2.454 604 A HA 0.386 4.705 4.320 -0.001 0.000 0.260 604 A C 0.658 178.078 177.584 -0.273 0.000 1.106 604 A CA -0.236 51.538 52.037 -0.439 0.000 0.780 604 A CB 0.223 18.821 19.000 -0.671 0.000 1.044 604 A HN 0.745 8.895 8.150 -0.000 0.000 0.498 605 V N 0.266 120.057 119.914 -0.204 0.000 3.337 605 V HA 0.670 4.790 4.120 -0.001 0.000 0.307 605 V C 0.505 176.556 176.094 -0.071 0.000 1.505 605 V CA 0.491 62.730 62.300 -0.101 0.000 1.072 605 V CB -0.516 31.288 31.823 -0.031 0.000 0.929 605 V HN 1.618 9.808 8.190 -0.000 0.000 0.455 606 G N -0.787 107.955 108.800 -0.097 0.000 2.340 606 G HA2 0.857 4.816 3.960 -0.001 0.000 0.299 606 G HA3 0.857 4.816 3.960 -0.001 0.000 0.299 606 G C -1.422 173.310 174.900 -0.280 0.000 1.291 606 G CA 0.210 45.237 45.100 -0.121 0.000 0.841 606 G HN 1.415 9.705 8.290 -0.000 0.000 0.500 607 A N -0.559 121.901 122.820 -0.599 0.000 2.599 607 A HA 0.647 4.967 4.320 -0.001 0.000 0.294 607 A C -1.467 175.774 177.584 -0.571 0.000 1.055 607 A CA -0.618 51.005 52.037 -0.689 0.000 0.683 607 A CB 1.077 19.974 19.000 -0.170 0.000 1.278 607 A HN 0.628 8.778 8.150 -0.000 0.000 0.412 608 D N 0.982 121.208 120.400 -0.291 0.000 2.419 608 D HA 0.128 4.767 4.640 -0.001 0.000 0.236 608 D C 1.312 177.594 176.300 -0.030 0.000 1.165 608 D CA 0.289 54.279 54.000 -0.017 0.000 0.882 608 D CB 0.687 41.525 40.800 0.064 0.000 1.201 608 D HN 0.587 8.957 8.370 -0.000 0.000 0.443 609 E N 0.323 120.531 120.200 0.014 0.000 2.097 609 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 609 E C 1.893 178.503 176.600 0.016 0.000 1.000 609 E CA 1.548 57.959 56.400 0.018 0.000 0.804 609 E CB -0.019 29.700 29.700 0.032 0.000 0.740 609 E HN 0.472 8.832 8.360 -0.000 0.000 0.454 610 S N 0.550 116.256 115.700 0.011 0.000 2.402 610 S HA -0.106 4.363 4.470 -0.001 0.000 0.229 610 S C 2.219 176.821 174.600 0.003 0.000 1.021 610 S CA 0.921 59.127 58.200 0.010 0.000 0.974 610 S CB -0.440 62.763 63.200 0.006 0.000 0.800 610 S HN 0.030 8.339 8.310 -0.000 0.000 0.484 611 V N 1.631 121.532 119.914 -0.022 0.000 2.358 611 V HA -0.099 4.021 4.120 -0.001 0.000 0.246 611 V C 2.614 178.713 176.094 0.009 0.000 1.047 611 V CA 1.458 63.729 62.300 -0.048 0.000 1.035 611 V CB -0.712 31.030 31.823 -0.135 0.000 0.658 611 V HN 0.438 8.628 8.190 -0.000 0.000 0.452 612 V N -0.303 119.635 119.914 0.041 0.000 2.358 612 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 612 V C 2.419 178.654 176.094 0.235 0.000 1.047 612 V CA 1.887 64.272 62.300 0.143 0.000 1.035 612 V CB -0.675 31.207 31.823 0.098 0.000 0.658 612 V HN 0.519 8.709 8.190 -0.000 0.000 0.452 613 K N 0.416 120.892 120.400 0.127 0.000 2.020 613 K HA -0.240 4.080 4.320 -0.001 0.000 0.212 613 K C 2.450 179.131 176.600 0.136 0.000 1.050 613 K CA 2.166 58.524 56.287 0.118 0.000 0.929 613 K CB -0.498 32.036 32.500 0.056 0.000 0.714 613 K HN 0.626 8.876 8.250 -0.000 0.000 0.443 614 E N 0.996 121.245 120.200 0.082 0.000 2.118 614 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 614 E C 1.906 178.540 176.600 0.056 0.000 0.992 614 E CA 1.455 57.888 56.400 0.055 0.000 0.804 614 E CB -0.788 28.923 29.700 0.019 0.000 0.741 614 E HN 0.476 8.836 8.360 -0.000 0.000 0.458 615 A N -0.143 122.715 122.820 0.062 0.000 2.121 615 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 615 A C 1.690 179.183 177.584 -0.151 0.000 1.154 615 A CA 1.521 53.538 52.037 -0.034 0.000 0.679 615 A CB -0.414 18.550 19.000 -0.059 0.000 0.795 615 A HN 0.637 8.787 8.150 -0.000 0.000 0.458 616 H N -1.801 117.308 119.070 0.065 0.000 2.505 616 H HA 0.270 4.825 4.556 -0.001 0.000 0.286 616 H C 1.725 177.093 175.328 0.067 0.000 1.072 616 H CA -0.194 55.898 56.048 0.074 0.000 1.141 616 H CB 0.301 30.127 29.762 0.106 0.000 1.550 616 H HN 0.310 8.590 8.280 -0.000 0.000 0.547 617 R N 0.574 121.147 120.500 0.122 0.000 2.193 617 R HA -0.005 4.334 4.340 -0.001 0.000 0.213 617 R C -0.215 176.131 176.300 0.076 0.000 1.055 617 R CA 0.637 56.794 56.100 0.096 0.000 0.995 617 R CB 0.247 30.584 30.300 0.060 0.000 0.893 617 R HN 0.457 8.727 8.270 -0.000 0.000 0.459 618 E N 1.298 121.530 120.200 0.053 0.000 1.936 618 E HA 0.135 4.485 4.350 -0.001 0.000 0.267 618 E C -1.036 175.590 176.600 0.043 0.000 1.076 618 E CA -0.237 56.187 56.400 0.040 0.000 0.870 618 E CB 1.433 31.143 29.700 0.017 0.000 1.093 618 E HN -0.127 8.233 8.360 -0.000 0.000 0.411 619 V N 4.882 124.835 119.914 0.065 0.000 2.385 619 V HA 0.019 4.139 4.120 -0.001 0.000 0.269 619 V C 1.135 177.249 176.094 0.034 0.000 1.043 619 V CA -0.361 61.970 62.300 0.051 0.000 0.906 619 V CB 0.647 32.534 31.823 0.107 0.000 0.995 619 V HN 0.660 8.850 8.190 -0.000 0.000 0.467 620 I N 2.727 123.305 120.570 0.013 0.000 2.286 620 I HA 0.025 4.195 4.170 -0.001 0.000 0.245 620 I C 1.052 177.177 176.117 0.013 0.000 1.104 620 I CA 0.978 62.285 61.300 0.012 0.000 1.397 620 I CB -0.733 37.270 38.000 0.005 0.000 1.072 620 I HN 0.751 8.961 8.210 -0.000 0.000 0.417 621 N N 0.428 119.130 118.700 0.005 0.000 2.371 621 N HA 0.199 4.939 4.740 -0.001 0.000 0.280 621 N C -1.242 174.251 175.510 -0.029 0.000 1.084 621 N CA -0.057 52.996 53.050 0.005 0.000 0.892 621 N CB 2.264 40.756 38.487 0.008 0.000 1.653 621 N HN 0.053 8.433 8.380 -0.000 0.000 0.480 622 S N 1.104 116.797 115.700 -0.010 0.000 2.513 622 S HA 0.842 5.311 4.470 -0.001 0.000 0.299 622 S C -0.460 174.143 174.600 0.004 0.000 1.087 622 S CA -0.424 57.744 58.200 -0.054 0.000 1.012 622 S CB 1.763 64.969 63.200 0.010 0.000 1.044 622 S HN 0.714 9.024 8.310 -0.000 0.000 0.485 623 S N 0.090 115.780 115.700 -0.018 0.000 2.672 623 S HA 0.507 4.976 4.470 -0.001 0.000 0.271 623 S C 0.613 175.275 174.600 0.103 0.000 1.171 623 S CA -0.114 58.114 58.200 0.046 0.000 0.817 623 S CB 0.413 63.634 63.200 0.036 0.000 1.150 623 S HN 1.261 9.571 8.310 -0.000 0.000 0.478 624 T N -1.551 113.090 114.554 0.145 0.000 3.163 624 T HA 0.179 4.528 4.350 -0.001 0.000 0.260 624 T C 0.891 175.745 174.700 0.256 0.000 1.156 624 T CA 0.987 63.231 62.100 0.240 0.000 1.072 624 T CB -0.551 68.420 68.868 0.171 0.000 0.937 624 T HN 0.658 8.898 8.240 -0.000 0.000 0.528 625 E N 0.654 120.915 120.200 0.101 0.000 2.276 625 E HA 0.408 4.758 4.350 -0.001 0.000 0.193 625 E C 1.187 177.622 176.600 -0.276 0.000 0.983 625 E CA 0.226 56.673 56.400 0.078 0.000 0.861 625 E CB 0.358 30.141 29.700 0.138 0.000 0.817 625 E HN 0.699 9.059 8.360 -0.000 0.000 0.485 626 G N 0.286 108.610 108.800 -0.793 0.000 2.352 626 G HA2 0.166 4.126 3.960 -0.001 0.000 0.283 626 G HA3 0.166 4.126 3.960 -0.001 0.000 0.283 626 G C -1.826 172.355 174.900 -1.198 0.000 1.308 626 G CA -1.059 42.866 45.100 -1.958 0.000 0.892 626 G HN -0.007 8.283 8.290 -0.000 0.000 0.504 627 L N 0.032 120.508 121.223 -1.244 0.000 2.346 627 L HA 0.756 5.096 4.340 -0.001 0.000 0.276 627 L C -0.737 175.893 176.870 -0.399 0.000 1.006 627 L CA -0.911 53.526 54.840 -0.671 0.000 0.817 627 L CB 1.901 43.570 42.059 -0.649 0.000 1.272 627 L HN 0.534 8.764 8.230 -0.000 0.000 0.421 628 L N 5.433 126.594 121.223 -0.103 0.000 2.305 628 L HA 0.731 5.070 4.340 -0.001 0.000 0.284 628 L C -1.163 175.691 176.870 -0.026 0.000 1.013 628 L CA -0.273 54.589 54.840 0.036 0.000 0.819 628 L CB 1.266 43.393 42.059 0.114 0.000 1.227 628 L HN 0.426 8.656 8.230 -0.000 0.000 0.417 629 L N 2.556 123.763 121.223 -0.027 0.000 2.622 629 L HA 0.586 4.926 4.340 -0.001 0.000 0.258 629 L C -0.904 175.955 176.870 -0.020 0.000 0.996 629 L CA -1.140 53.687 54.840 -0.023 0.000 0.858 629 L CB 1.117 43.160 42.059 -0.027 0.000 1.449 629 L HN 0.343 8.573 8.230 -0.000 0.000 0.411 630 N N 1.570 120.259 118.700 -0.019 0.000 2.408 630 N HA 0.574 5.314 4.740 -0.001 0.000 0.257 630 N C -0.946 174.536 175.510 -0.047 0.000 1.064 630 N CA 0.072 53.109 53.050 -0.022 0.000 0.952 630 N CB 1.349 39.828 38.487 -0.014 0.000 1.093 630 N HN 0.604 8.984 8.380 -0.000 0.000 0.490 631 I N 0.964 121.505 120.570 -0.049 0.000 2.406 631 I HA 0.075 4.244 4.170 -0.001 0.000 0.290 631 I C 0.302 176.399 176.117 -0.034 0.000 0.999 631 I CA -1.037 60.213 61.300 -0.085 0.000 1.124 631 I CB 1.621 39.562 38.000 -0.099 0.000 1.289 631 I HN 0.279 8.489 8.210 -0.000 0.000 0.441 632 D N 6.370 126.753 120.400 -0.027 0.000 2.533 632 D HA -0.090 4.550 4.640 -0.001 0.000 0.236 632 D C 1.357 177.671 176.300 0.024 0.000 1.137 632 D CA 0.318 54.325 54.000 0.012 0.000 0.867 632 D CB 1.066 41.887 40.800 0.034 0.000 1.170 632 D HN 0.645 9.015 8.370 -0.000 0.000 0.474 633 K N 3.019 123.433 120.400 0.024 0.000 2.127 633 K HA -0.256 4.064 4.320 -0.001 0.000 0.208 633 K C 0.756 177.361 176.600 0.009 0.000 1.047 633 K CA 1.534 57.832 56.287 0.017 0.000 0.927 633 K CB -0.088 32.419 32.500 0.013 0.000 0.716 633 K HN 0.287 8.537 8.250 -0.000 0.000 0.450 634 D N 0.846 121.263 120.400 0.029 0.000 2.224 634 D HA -0.032 4.608 4.640 -0.001 0.000 0.205 634 D C 1.979 178.262 176.300 -0.027 0.000 0.965 634 D CA 0.630 54.620 54.000 -0.018 0.000 0.852 634 D CB 0.038 40.890 40.800 0.088 0.000 0.947 634 D HN 0.198 8.568 8.370 -0.000 0.000 0.494 635 I N 0.625 121.263 120.570 0.113 0.000 2.202 635 I HA -0.163 4.006 4.170 -0.001 0.000 0.242 635 I C 2.444 178.593 176.117 0.053 0.000 1.091 635 I CA 0.756 62.136 61.300 0.133 0.000 1.368 635 I CB -0.822 37.245 38.000 0.112 0.000 1.058 635 I HN 0.041 8.251 8.210 -0.000 0.000 0.410 636 R N 1.666 122.191 120.500 0.041 0.000 2.117 636 R HA -0.211 4.129 4.340 -0.001 0.000 0.243 636 R C 2.106 178.406 176.300 -0.001 0.000 1.143 636 R CA 1.704 57.831 56.100 0.045 0.000 0.968 636 R CB -0.098 30.230 30.300 0.046 0.000 0.863 636 R HN 0.294 8.564 8.270 -0.000 0.000 0.444 637 K N 0.442 120.815 120.400 -0.044 0.000 2.362 637 K HA -0.076 4.244 4.320 -0.001 0.000 0.200 637 K C 1.801 178.330 176.600 -0.118 0.000 1.046 637 K CA 1.356 57.594 56.287 -0.082 0.000 0.952 637 K CB -0.024 32.406 32.500 -0.117 0.000 0.753 637 K HN 0.495 8.745 8.250 -0.000 0.000 0.466 638 I N -1.804 118.685 120.570 -0.135 0.000 3.812 638 I HA 0.149 4.319 4.170 -0.001 0.000 0.320 638 I C -0.065 176.004 176.117 -0.080 0.000 1.276 638 I CA -0.119 61.099 61.300 -0.136 0.000 1.164 638 I CB 0.115 38.015 38.000 -0.166 0.000 1.009 638 I HN -0.158 8.052 8.210 -0.000 0.000 0.431 639 L N 0.477 121.659 121.223 -0.068 0.000 2.334 639 L HA 0.434 4.773 4.340 -0.001 0.000 0.276 639 L C 0.932 177.747 176.870 -0.091 0.000 1.014 639 L CA -0.442 54.337 54.840 -0.102 0.000 0.815 639 L CB 1.983 43.948 42.059 -0.157 0.000 1.268 639 L HN -0.032 8.198 8.230 -0.000 0.000 0.428 640 S N 0.889 116.531 115.700 -0.096 0.000 2.470 640 S HA 0.328 4.797 4.470 -0.001 0.000 0.225 640 S C 0.644 175.207 174.600 -0.062 0.000 1.006 640 S CA 0.563 58.730 58.200 -0.055 0.000 0.934 640 S CB 0.415 63.596 63.200 -0.031 0.000 0.778 640 S HN 0.983 9.293 8.310 -0.000 0.000 0.517 641 G N -0.252 108.443 108.800 -0.175 0.000 2.373 641 G HA2 0.330 4.290 3.960 -0.001 0.000 0.250 641 G HA3 0.330 4.290 3.960 -0.001 0.000 0.250 641 G C -2.257 172.373 174.900 -0.450 0.000 1.304 641 G CA -0.962 44.036 45.100 -0.170 0.000 0.948 641 G HN 0.139 8.429 8.290 -0.000 0.000 0.474 642 Y N -0.693 119.644 120.300 0.062 0.000 2.504 642 Y HA 0.720 5.269 4.550 -0.000 0.000 0.344 642 Y C 0.128 176.077 175.900 0.083 0.000 1.023 642 Y CA -0.695 57.447 58.100 0.069 0.000 1.020 642 Y CB 2.235 40.733 38.460 0.063 0.000 1.282 642 Y HN 0.506 8.786 8.280 -0.000 0.000 0.454 643 I N 3.387 124.112 120.570 0.258 0.000 2.354 643 I HA 0.463 4.632 4.170 -0.001 0.000 0.292 643 I C -0.923 175.341 176.117 0.245 0.000 0.989 643 I CA -0.924 60.496 61.300 0.200 0.000 1.188 643 I CB 1.337 39.404 38.000 0.111 0.000 1.342 643 I HN 0.246 8.456 8.210 -0.000 0.000 0.457 644 V N 6.201 126.194 119.914 0.130 0.000 2.398 644 V HA 0.419 4.539 4.120 -0.001 0.000 0.286 644 V C -0.158 175.939 176.094 0.005 0.000 1.026 644 V CA -0.497 61.805 62.300 0.003 0.000 0.868 644 V CB 1.507 33.244 31.823 -0.144 0.000 0.982 644 V HN 0.751 8.941 8.190 -0.000 0.000 0.443 645 E N 4.822 125.030 120.200 0.014 0.000 2.275 645 E HA 0.545 4.895 4.350 -0.001 0.000 0.270 645 E C -1.659 174.935 176.600 -0.010 0.000 0.882 645 E CA -0.714 55.714 56.400 0.047 0.000 0.758 645 E CB 2.125 31.937 29.700 0.187 0.000 1.195 645 E HN 0.629 8.989 8.360 -0.000 0.000 0.419 646 I N 3.334 123.893 120.570 -0.018 0.000 2.353 646 I HA 0.258 4.428 4.170 -0.001 0.000 0.293 646 I C -0.043 176.043 176.117 -0.051 0.000 0.992 646 I CA -0.352 60.935 61.300 -0.022 0.000 1.268 646 I CB 1.556 39.563 38.000 0.012 0.000 1.387 646 I HN 0.520 8.730 8.210 -0.000 0.000 0.478 647 E N 5.728 125.878 120.200 -0.082 0.000 2.199 647 E HA 0.236 4.585 4.350 -0.001 0.000 0.265 647 E C -1.328 175.076 176.600 -0.327 0.000 0.882 647 E CA -0.797 55.517 56.400 -0.143 0.000 0.759 647 E CB 1.410 31.065 29.700 -0.074 0.000 1.148 647 E HN 0.642 9.002 8.360 -0.000 0.000 0.412 648 D N 1.816 121.917 120.400 -0.498 0.000 2.478 648 D HA 0.020 4.659 4.640 -0.001 0.000 0.269 648 D C 1.050 177.104 176.300 -0.410 0.000 1.232 648 D CA -0.117 53.316 54.000 -0.944 0.000 1.059 648 D CB 0.464 40.649 40.800 -1.026 0.000 1.104 648 D HN 0.391 8.761 8.370 -0.000 0.000 0.566 649 T N -3.363 111.031 114.554 -0.265 0.000 3.118 649 T HA -0.025 4.325 4.350 -0.001 0.000 0.260 649 T C 0.808 175.481 174.700 -0.044 0.000 1.139 649 T CA 0.387 62.464 62.100 -0.038 0.000 1.085 649 T CB -0.169 68.755 68.868 0.093 0.000 0.934 649 T HN 0.371 8.611 8.240 -0.000 0.000 0.518 650 E N 0.912 121.063 120.200 -0.082 0.000 2.463 650 E HA 0.267 4.617 4.350 -0.001 0.000 0.193 650 E C 1.548 178.111 176.600 -0.061 0.000 1.041 650 E CA 0.351 56.719 56.400 -0.053 0.000 0.879 650 E CB 0.101 29.777 29.700 -0.041 0.000 0.997 650 E HN 0.670 9.030 8.360 -0.000 0.000 0.478 651 G N 1.585 110.334 108.800 -0.085 0.000 2.148 651 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.254 651 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.254 651 G C 0.258 175.115 174.900 -0.071 0.000 0.981 651 G CA 0.165 45.225 45.100 -0.068 0.000 0.670 651 G HN 0.238 8.528 8.290 -0.000 0.000 0.528 652 L N -0.021 121.143 121.223 -0.098 0.000 2.305 652 L HA 0.500 4.840 4.340 -0.001 0.000 0.281 652 L C 0.618 177.432 176.870 -0.093 0.000 1.085 652 L CA -0.286 54.504 54.840 -0.083 0.000 0.813 652 L CB 1.106 43.116 42.059 -0.081 0.000 1.157 652 L HN 0.060 8.290 8.230 -0.000 0.000 0.436 653 K N 2.668 123.034 120.400 -0.057 0.000 2.164 653 K HA 0.426 4.746 4.320 -0.001 0.000 0.258 653 K C -0.723 175.860 176.600 -0.029 0.000 0.951 653 K CA -0.620 55.642 56.287 -0.041 0.000 0.844 653 K CB 2.168 34.659 32.500 -0.016 0.000 1.099 653 K HN 0.460 8.710 8.250 -0.000 0.000 0.435 654 E N 2.785 122.973 120.200 -0.020 0.000 2.220 654 E HA 0.186 4.535 4.350 -0.001 0.000 0.256 654 E C -1.268 175.334 176.600 0.004 0.000 0.881 654 E CA -0.692 55.705 56.400 -0.005 0.000 0.766 654 E CB 1.399 31.102 29.700 0.005 0.000 1.187 654 E HN 0.238 8.598 8.360 -0.000 0.000 0.419 655 V N 6.633 126.549 119.914 0.003 0.000 2.488 655 V HA 0.036 4.155 4.120 -0.001 0.000 0.277 655 V C 1.358 177.461 176.094 0.014 0.000 1.046 655 V CA -0.277 62.028 62.300 0.009 0.000 0.986 655 V CB 0.859 32.678 31.823 -0.006 0.000 0.989 655 V HN 0.800 8.990 8.190 -0.000 0.000 0.475 656 I N 3.848 124.430 120.570 0.020 0.000 2.296 656 I HA -0.017 4.153 4.170 -0.001 0.000 0.242 656 I C 1.362 177.514 176.117 0.058 0.000 1.087 656 I CA 1.062 62.385 61.300 0.037 0.000 1.393 656 I CB -0.674 37.341 38.000 0.025 0.000 1.093 656 I HN 0.825 9.035 8.210 -0.000 0.000 0.421 657 N N 1.425 120.163 118.700 0.064 0.000 3.229 657 N HA -0.014 4.726 4.740 -0.001 0.000 0.275 657 N C -0.108 175.382 175.510 -0.032 0.000 1.225 657 N CA -0.032 53.044 53.050 0.043 0.000 1.119 657 N CB 0.264 38.835 38.487 0.141 0.000 1.392 657 N HN 0.074 8.454 8.380 -0.000 0.000 0.520 658 D N 0.938 121.312 120.400 -0.042 0.000 2.434 658 D HA 0.134 4.774 4.640 -0.001 0.000 0.232 658 D C -0.420 175.851 176.300 -0.048 0.000 1.166 658 D CA -0.037 53.941 54.000 -0.036 0.000 0.830 658 D CB 0.226 41.016 40.800 -0.018 0.000 0.960 658 D HN 0.392 8.762 8.370 -0.000 0.000 0.497 659 R N -0.490 119.948 120.500 -0.103 0.000 2.807 659 R HA 0.197 4.536 4.340 -0.001 0.000 0.276 659 R C 0.691 176.903 176.300 -0.146 0.000 0.979 659 R CA -0.859 55.182 56.100 -0.099 0.000 0.928 659 R CB 0.758 30.946 30.300 -0.187 0.000 1.191 659 R HN 0.085 8.355 8.270 -0.000 0.000 0.471 660 Y N 0.020 120.273 120.300 -0.078 0.000 2.384 660 Y HA -0.129 4.421 4.550 -0.000 0.000 0.289 660 Y C 0.841 176.699 175.900 -0.070 0.000 1.152 660 Y CA 1.335 59.397 58.100 -0.065 0.000 1.258 660 Y CB -0.183 38.248 38.460 -0.049 0.000 0.979 660 Y HN 0.537 8.817 8.280 -0.000 0.000 0.549 661 D N -0.304 119.510 120.400 -0.977 0.000 2.388 661 D HA 0.074 4.714 4.640 -0.001 0.000 0.221 661 D C 0.680 176.713 176.300 -0.445 0.000 1.133 661 D CA 0.089 53.682 54.000 -0.679 0.000 0.831 661 D CB -0.444 39.866 40.800 -0.816 0.000 0.962 661 D HN 0.532 8.902 8.370 -0.000 0.000 0.502 662 M N 0.258 119.593 119.600 -0.442 0.000 2.589 662 M HA 0.280 4.759 4.480 -0.001 0.000 0.344 662 M C 0.855 177.060 176.300 -0.159 0.000 1.168 662 M CA -0.094 54.831 55.300 -0.625 0.000 0.956 662 M CB 0.742 32.742 32.600 -1.001 0.000 1.370 662 M HN -0.051 8.239 8.290 -0.000 0.000 0.518 663 L N 0.713 121.907 121.223 -0.048 0.000 2.418 663 L HA -0.023 4.317 4.340 -0.001 0.000 0.218 663 L C 0.978 177.938 176.870 0.149 0.000 1.125 663 L CA 0.293 55.169 54.840 0.060 0.000 0.835 663 L CB -0.495 41.576 42.059 0.019 0.000 0.953 663 L HN 0.461 8.691 8.230 -0.000 0.000 0.454 664 N N 2.237 121.039 118.700 0.171 0.000 2.895 664 N HA 0.041 4.781 4.740 -0.001 0.000 0.277 664 N C 0.417 176.060 175.510 0.222 0.000 1.185 664 N CA 0.113 53.272 53.050 0.181 0.000 1.106 664 N CB 0.377 38.946 38.487 0.136 0.000 1.422 664 N HN 0.510 8.890 8.380 -0.000 0.000 0.521 665 I N -2.624 118.081 120.570 0.225 0.000 4.147 665 I HA 0.242 4.412 4.170 -0.001 0.000 0.329 665 I C -0.056 176.099 176.117 0.063 0.000 1.424 665 I CA -0.638 60.748 61.300 0.142 0.000 1.127 665 I CB 0.229 38.331 38.000 0.170 0.000 1.128 665 I HN 0.169 8.379 8.210 -0.000 0.000 0.417 666 S N 1.096 116.869 115.700 0.122 0.000 2.578 666 S HA 0.869 5.339 4.470 -0.001 0.000 0.301 666 S C -0.054 174.597 174.600 0.086 0.000 1.091 666 S CA 0.027 58.264 58.200 0.063 0.000 1.032 666 S CB 1.996 65.280 63.200 0.141 0.000 1.064 666 S HN 0.474 8.784 8.310 -0.000 0.000 0.508 667 S N 1.430 117.177 115.700 0.077 0.000 2.705 667 S HA 0.748 5.218 4.470 -0.001 0.000 0.280 667 S C -1.690 172.953 174.600 0.072 0.000 1.174 667 S CA -0.970 57.275 58.200 0.075 0.000 0.823 667 S CB 0.614 63.856 63.200 0.069 0.000 1.162 667 S HN 0.566 8.876 8.310 -0.000 0.000 0.487 668 L N 1.879 123.133 121.223 0.050 0.000 2.329 668 L HA 0.595 4.935 4.340 -0.001 0.000 0.279 668 L C 0.690 177.573 176.870 0.021 0.000 1.014 668 L CA -0.532 54.330 54.840 0.037 0.000 0.814 668 L CB 1.440 43.515 42.059 0.027 0.000 1.257 668 L HN 0.742 8.972 8.230 -0.000 0.000 0.424 669 R N 1.994 122.501 120.500 0.012 0.000 2.738 669 R HA 0.121 4.461 4.340 -0.001 0.000 0.275 669 R C 0.952 177.244 176.300 -0.012 0.000 1.121 669 R CA -0.420 55.671 56.100 -0.014 0.000 1.207 669 R CB 0.356 30.640 30.300 -0.026 0.000 1.141 669 R HN 0.573 8.843 8.270 -0.000 0.000 0.571 670 Q N 0.651 120.438 119.800 -0.021 0.000 2.291 670 Q HA -0.153 4.187 4.340 -0.001 0.000 0.205 670 Q C 0.672 176.665 176.000 -0.012 0.000 0.970 670 Q CA 1.624 57.417 55.803 -0.016 0.000 0.876 670 Q CB 0.014 28.739 28.738 -0.021 0.000 0.935 670 Q HN 0.575 8.845 8.270 -0.000 0.000 0.455 671 D N -1.624 118.768 120.400 -0.014 0.000 2.328 671 D HA 0.081 4.721 4.640 -0.001 0.000 0.221 671 D C 1.095 177.392 176.300 -0.005 0.000 1.072 671 D CA 0.692 54.686 54.000 -0.011 0.000 0.850 671 D CB 0.348 41.140 40.800 -0.014 0.000 0.922 671 D HN 0.230 8.600 8.370 -0.000 0.000 0.516 672 G N 0.039 108.838 108.800 -0.002 0.000 2.213 672 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.236 672 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.236 672 G C 0.280 175.184 174.900 0.006 0.000 0.991 672 G CA -0.018 45.084 45.100 0.003 0.000 0.629 672 G HN 0.437 8.727 8.290 -0.000 0.000 0.517 673 K N 1.111 121.514 120.400 0.005 0.000 2.258 673 K HA 0.472 4.792 4.320 -0.001 0.000 0.264 673 K C -0.022 176.593 176.600 0.025 0.000 1.007 673 K CA 0.315 56.607 56.287 0.009 0.000 0.941 673 K CB 0.566 33.069 32.500 0.006 0.000 0.966 673 K HN 0.118 8.368 8.250 -0.000 0.000 0.480 674 T N 2.477 117.045 114.554 0.023 0.000 2.767 674 T HA 0.264 4.613 4.350 -0.001 0.000 0.288 674 T C -0.939 173.793 174.700 0.052 0.000 0.963 674 T CA -0.357 61.762 62.100 0.031 0.000 1.019 674 T CB 0.145 69.016 68.868 0.006 0.000 0.923 674 T HN 0.275 8.515 8.240 -0.000 0.000 0.468 675 F N 4.350 124.237 119.950 -0.105 0.000 2.402 675 F HA 0.568 5.094 4.527 -0.000 0.000 0.355 675 F C -0.654 175.036 175.800 -0.183 0.000 1.123 675 F CA -1.561 56.344 58.000 -0.159 0.000 1.021 675 F CB 0.507 39.422 39.000 -0.142 0.000 1.160 675 F HN 0.443 8.743 8.300 -0.000 0.000 0.451 676 I N 5.516 125.584 120.570 -0.838 0.000 2.297 676 I HA 0.144 4.314 4.170 -0.001 0.000 0.291 676 I C -0.578 174.880 176.117 -1.097 0.000 1.033 676 I CA -0.405 60.444 61.300 -0.752 0.000 1.253 676 I CB 0.746 38.307 38.000 -0.732 0.000 1.396 676 I HN 0.445 8.655 8.210 -0.000 0.000 0.476 677 D N 6.795 126.821 120.400 -0.622 0.000 2.428 677 D HA 0.165 4.804 4.640 -0.001 0.000 0.221 677 D C 0.703 176.946 176.300 -0.095 0.000 1.123 677 D CA -0.348 53.380 54.000 -0.454 0.000 0.869 677 D CB 0.625 41.408 40.800 -0.028 0.000 1.032 677 D HN 0.213 8.583 8.370 -0.000 0.000 0.506 678 F N 2.524 122.358 119.950 -0.193 0.000 2.365 678 F HA -0.015 4.511 4.527 -0.001 0.000 0.300 678 F C 1.996 177.788 175.800 -0.014 0.000 1.090 678 F CA 0.689 58.641 58.000 -0.079 0.000 1.408 678 F CB -0.435 38.527 39.000 -0.063 0.000 1.060 678 F HN 0.393 8.693 8.300 -0.000 0.000 0.534 679 K N 0.238 120.732 120.400 0.157 0.000 2.186 679 K HA -0.097 4.223 4.320 -0.001 0.000 0.202 679 K C 2.019 178.628 176.600 0.016 0.000 1.052 679 K CA 0.496 56.843 56.287 0.099 0.000 0.965 679 K CB -0.096 32.455 32.500 0.085 0.000 0.746 679 K HN 0.109 8.359 8.250 -0.000 0.000 0.457 680 K N 0.576 120.937 120.400 -0.066 0.000 2.059 680 K HA -0.190 4.130 4.320 -0.001 0.000 0.212 680 K C 0.633 176.994 176.600 -0.397 0.000 1.050 680 K CA 1.633 57.748 56.287 -0.286 0.000 0.927 680 K CB -0.017 32.206 32.500 -0.460 0.000 0.714 680 K HN 0.127 8.377 8.250 -0.000 0.000 0.447 681 Y N -0.579 119.755 120.300 0.057 0.000 2.681 681 Y HA 0.210 4.760 4.550 -0.000 0.000 0.267 681 Y C -0.000 175.925 175.900 0.042 0.000 1.166 681 Y CA -0.516 57.607 58.100 0.039 0.000 1.209 681 Y CB 0.305 38.781 38.460 0.028 0.000 1.161 681 Y HN 0.073 8.353 8.280 -0.000 0.000 0.534 682 N N 1.054 119.834 118.700 0.134 0.000 2.610 682 N HA 0.091 4.830 4.740 -0.001 0.000 0.309 682 N C -0.805 174.753 175.510 0.080 0.000 1.536 682 N CA 0.025 53.140 53.050 0.109 0.000 0.954 682 N CB -0.223 38.331 38.487 0.112 0.000 1.310 682 N HN 0.107 8.487 8.380 -0.000 0.000 0.502 683 D N 1.996 122.441 120.400 0.075 0.000 2.751 683 D HA -0.233 4.407 4.640 -0.001 0.000 0.233 683 D C -0.406 175.916 176.300 0.037 0.000 1.149 683 D CA 0.872 54.904 54.000 0.052 0.000 0.682 683 D CB -0.615 40.213 40.800 0.046 0.000 1.068 683 D HN 0.720 9.090 8.370 -0.000 0.000 0.429 684 K N -2.457 117.959 120.400 0.027 0.000 2.960 684 K HA -0.242 4.078 4.320 -0.001 0.000 0.259 684 K C -0.115 176.505 176.600 0.034 0.000 1.025 684 K CA 1.062 57.359 56.287 0.017 0.000 0.756 684 K CB -2.224 30.276 32.500 0.001 0.000 1.221 684 K HN 0.487 8.737 8.250 -0.000 0.000 0.483 685 L N 0.644 121.899 121.223 0.053 0.000 2.334 685 L HA 0.471 4.811 4.340 -0.001 0.000 0.273 685 L C -1.983 174.946 176.870 0.098 0.000 1.013 685 L CA -2.676 52.202 54.840 0.064 0.000 0.816 685 L CB 1.499 43.593 42.059 0.058 0.000 1.278 685 L HN -0.172 8.058 8.230 -0.000 0.000 0.431 686 P HA -0.012 4.408 4.420 -0.000 0.000 0.267 686 P C -0.443 176.957 177.300 0.167 0.000 1.201 686 P CA -0.101 63.086 63.100 0.144 0.000 0.775 686 P CB 0.351 32.126 31.700 0.125 0.000 0.854 687 L N 1.834 123.176 121.223 0.199 0.000 2.578 687 L HA -0.064 4.275 4.340 -0.001 0.000 0.279 687 L C 0.648 177.635 176.870 0.196 0.000 1.227 687 L CA 0.282 55.222 54.840 0.167 0.000 0.900 687 L CB -0.476 41.657 42.059 0.122 0.000 1.144 687 L HN 0.415 8.645 8.230 -0.000 0.000 0.496 688 Y N 5.118 125.455 120.300 0.062 0.000 2.425 688 Y HA 0.411 4.960 4.550 -0.001 0.000 0.347 688 Y C -0.050 175.882 175.900 0.054 0.000 0.976 688 Y CA -0.761 57.369 58.100 0.050 0.000 1.190 688 Y CB 0.491 38.977 38.460 0.043 0.000 1.136 688 Y HN 0.332 8.612 8.280 -0.000 0.000 0.517 689 I N 6.328 126.646 120.570 -0.419 0.000 2.330 689 I HA 0.125 4.295 4.170 -0.001 0.000 0.286 689 I C 0.966 176.641 176.117 -0.737 0.000 1.025 689 I CA -0.227 60.837 61.300 -0.394 0.000 1.197 689 I CB 1.354 39.262 38.000 -0.153 0.000 1.358 689 I HN 0.759 8.969 8.210 -0.000 0.000 0.467 690 S N 3.955 119.135 115.700 -0.867 0.000 2.522 690 S HA 0.047 4.517 4.470 -0.001 0.000 0.227 690 S C 0.680 174.890 174.600 -0.649 0.000 0.986 690 S CA 0.171 57.861 58.200 -0.851 0.000 0.929 690 S CB -0.050 62.854 63.200 -0.494 0.000 0.769 690 S HN 0.718 9.028 8.310 -0.000 0.000 0.529 691 N N 0.571 118.769 118.700 -0.838 0.000 2.406 691 N HA 0.282 5.022 4.740 -0.001 0.000 0.283 691 N C -2.956 172.331 175.510 -0.372 0.000 1.074 691 N CA -1.508 51.175 53.050 -0.611 0.000 0.916 691 N CB 2.192 40.156 38.487 -0.871 0.000 1.639 691 N HN -0.153 8.227 8.380 -0.000 0.000 0.485 692 P HA 0.013 4.433 4.420 -0.000 0.000 0.234 692 P C 0.331 177.733 177.300 0.172 0.000 1.167 692 P CA 0.758 63.882 63.100 0.040 0.000 0.763 692 P CB 0.422 32.183 31.700 0.102 0.000 0.835 693 N N -1.385 117.398 118.700 0.138 0.000 2.353 693 N HA -0.013 4.727 4.740 -0.001 0.000 0.185 693 N C 0.493 176.182 175.510 0.299 0.000 1.098 693 N CA 0.204 53.392 53.050 0.231 0.000 0.872 693 N CB -0.198 38.402 38.487 0.189 0.000 0.970 693 N HN 0.153 8.533 8.380 -0.000 0.000 0.467 694 Y N 1.936 122.239 120.300 0.005 0.000 2.511 694 Y HA 0.072 4.621 4.550 -0.000 0.000 0.347 694 Y C 1.100 176.978 175.900 -0.037 0.000 1.257 694 Y CA -0.158 57.928 58.100 -0.023 0.000 1.469 694 Y CB 0.352 38.784 38.460 -0.047 0.000 1.353 694 Y HN -0.283 7.997 8.280 -0.000 0.000 0.617 695 K N 0.910 121.365 120.400 0.091 0.000 2.203 695 K HA 0.607 4.927 4.320 -0.001 0.000 0.251 695 K C -1.384 175.220 176.600 0.005 0.000 0.944 695 K CA -0.941 55.349 56.287 0.005 0.000 0.829 695 K CB 2.002 34.474 32.500 -0.046 0.000 1.125 695 K HN 0.254 8.504 8.250 -0.000 0.000 0.430 696 V N 2.815 122.732 119.914 0.006 0.000 2.347 696 V HA 0.225 4.345 4.120 -0.001 0.000 0.280 696 V C -0.667 175.444 176.094 0.029 0.000 1.021 696 V CA -0.871 61.440 62.300 0.018 0.000 0.847 696 V CB 1.004 32.875 31.823 0.081 0.000 0.990 696 V HN 0.756 8.946 8.190 -0.000 0.000 0.444 697 N N 3.233 121.909 118.700 -0.040 0.000 2.372 697 N HA 0.691 5.430 4.740 -0.001 0.000 0.291 697 N C -1.144 174.277 175.510 -0.148 0.000 1.024 697 N CA -0.573 52.389 53.050 -0.147 0.000 0.873 697 N CB 2.499 40.850 38.487 -0.227 0.000 1.206 697 N HN 0.420 8.800 8.380 -0.000 0.000 0.486 698 V N 2.610 122.439 119.914 -0.142 0.000 2.540 698 V HA 0.427 4.547 4.120 -0.001 0.000 0.302 698 V C -1.115 174.881 176.094 -0.163 0.000 1.035 698 V CA -0.699 61.572 62.300 -0.047 0.000 0.873 698 V CB 0.594 32.451 31.823 0.057 0.000 0.992 698 V HN 0.569 8.759 8.190 -0.000 0.000 0.428 699 Y N 1.914 122.277 120.300 0.106 0.000 2.446 699 Y HA 0.778 5.328 4.550 -0.001 0.000 0.345 699 Y C 0.408 176.351 175.900 0.071 0.000 0.984 699 Y CA -0.792 57.345 58.100 0.061 0.000 1.058 699 Y CB 1.984 40.457 38.460 0.021 0.000 1.220 699 Y HN 0.723 9.003 8.280 -0.000 0.000 0.455 700 A N 2.075 124.954 122.820 0.098 0.000 2.301 700 A HA 0.745 5.064 4.320 -0.001 0.000 0.312 700 A C -1.110 176.402 177.584 -0.119 0.000 1.182 700 A CA -0.632 51.304 52.037 -0.168 0.000 0.826 700 A CB 0.496 19.355 19.000 -0.236 0.000 1.134 700 A HN 0.541 8.691 8.150 -0.000 0.000 0.501 701 V N 2.831 122.620 119.914 -0.208 0.000 2.384 701 V HA 0.440 4.559 4.120 -0.001 0.000 0.287 701 V C 0.651 176.671 176.094 -0.123 0.000 1.020 701 V CA -0.246 61.983 62.300 -0.117 0.000 0.850 701 V CB 1.377 33.149 31.823 -0.084 0.000 0.987 701 V HN 1.072 9.262 8.190 -0.000 0.000 0.436 702 T N 1.587 116.097 114.554 -0.073 0.000 2.904 702 T HA 0.317 4.667 4.350 -0.001 0.000 0.290 702 T C 1.061 175.734 174.700 -0.045 0.000 1.018 702 T CA -0.653 61.410 62.100 -0.061 0.000 1.075 702 T CB 1.193 70.034 68.868 -0.045 0.000 0.986 702 T HN 0.599 8.839 8.240 -0.000 0.000 0.523 703 K N 1.095 121.468 120.400 -0.046 0.000 2.074 703 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 703 K C 2.172 178.765 176.600 -0.013 0.000 1.048 703 K CA 2.125 58.395 56.287 -0.030 0.000 0.926 703 K CB -0.202 32.276 32.500 -0.036 0.000 0.713 703 K HN 0.934 9.184 8.250 -0.000 0.000 0.444 704 E N 0.575 120.773 120.200 -0.003 0.000 2.472 704 E HA -0.133 4.217 4.350 -0.001 0.000 0.200 704 E C 0.561 177.169 176.600 0.015 0.000 1.046 704 E CA 0.955 57.365 56.400 0.017 0.000 0.871 704 E CB -0.240 29.490 29.700 0.050 0.000 0.806 704 E HN 0.380 8.740 8.360 -0.000 0.000 0.533 705 N N -0.055 118.647 118.700 0.004 0.000 2.214 705 N HA 0.095 4.835 4.740 -0.001 0.000 0.214 705 N C -0.762 174.743 175.510 -0.008 0.000 1.132 705 N CA -0.134 52.915 53.050 -0.001 0.000 0.856 705 N CB 0.990 39.476 38.487 -0.002 0.000 1.020 705 N HN -0.004 8.376 8.380 -0.000 0.000 0.509 717 S N 1.667 117.413 115.700 0.077 0.000 2.645 717 S HA 0.488 4.958 4.470 -0.001 0.000 0.266 717 S C 1.509 176.130 174.600 0.036 0.000 1.258 717 S CA 0.479 58.706 58.200 0.045 0.000 0.990 717 S CB 1.275 64.481 63.200 0.010 0.000 0.967 717 S HN 0.704 9.014 8.310 -0.000 0.000 0.556 718 T N -1.089 113.468 114.554 0.005 0.000 3.100 718 T HA 0.154 4.503 4.350 -0.001 0.000 0.253 718 T C 0.663 175.336 174.700 -0.045 0.000 1.118 718 T CA -0.236 61.855 62.100 -0.015 0.000 1.058 718 T CB -0.730 68.118 68.868 -0.033 0.000 0.953 718 T HN 0.557 8.797 8.240 -0.000 0.000 0.515 719 N N 1.427 120.102 118.700 -0.041 0.000 2.454 719 N HA 0.278 5.017 4.740 -0.001 0.000 0.254 719 N C 1.398 176.878 175.510 -0.049 0.000 1.228 719 N CA 1.616 54.633 53.050 -0.054 0.000 0.900 719 N CB 0.636 39.099 38.487 -0.041 0.000 1.089 719 N HN 0.597 8.977 8.380 -0.000 0.000 0.449 720 G N 2.105 110.870 108.800 -0.058 0.000 2.234 720 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 720 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 720 G C 0.342 175.213 174.900 -0.049 0.000 0.987 720 G CA -0.160 44.911 45.100 -0.048 0.000 0.625 720 G HN 0.587 8.877 8.290 -0.000 0.000 0.532 721 I N 1.695 122.231 120.570 -0.056 0.000 2.533 721 I HA 0.175 4.344 4.170 -0.001 0.000 0.284 721 I C 0.963 177.039 176.117 -0.068 0.000 1.109 721 I CA -0.108 61.160 61.300 -0.054 0.000 1.412 721 I CB 1.047 39.019 38.000 -0.046 0.000 1.396 721 I HN 0.084 8.294 8.210 -0.000 0.000 0.543 722 K N 8.520 128.892 120.400 -0.046 0.000 2.339 722 K HA 0.276 4.596 4.320 -0.001 0.000 0.286 722 K C -0.648 175.929 176.600 -0.039 0.000 1.050 722 K CA -0.324 55.939 56.287 -0.039 0.000 0.956 722 K CB 0.609 33.099 32.500 -0.016 0.000 0.990 722 K HN 0.636 8.886 8.250 -0.000 0.000 0.475 723 K N 3.379 123.754 120.400 -0.042 0.000 2.533 723 K HA 0.456 4.776 4.320 -0.001 0.000 0.272 723 K C -1.030 175.617 176.600 0.078 0.000 0.985 723 K CA -0.956 55.324 56.287 -0.012 0.000 0.876 723 K CB 1.197 33.645 32.500 -0.087 0.000 1.452 723 K HN 0.365 8.615 8.250 -0.000 0.000 0.439 724 I N 2.262 122.915 120.570 0.138 0.000 2.410 724 I HA 0.173 4.342 4.170 -0.001 0.000 0.286 724 I C -0.668 175.558 176.117 0.182 0.000 1.009 724 I CA -1.246 60.133 61.300 0.132 0.000 1.111 724 I CB 1.673 39.702 38.000 0.048 0.000 1.262 724 I HN 0.519 8.729 8.210 -0.000 0.000 0.443 725 L N 8.376 129.706 121.223 0.179 0.000 2.562 725 L HA 0.084 4.423 4.340 -0.001 0.000 0.271 725 L C 0.567 177.381 176.870 -0.093 0.000 1.167 725 L CA 0.705 55.484 54.840 -0.102 0.000 0.917 725 L CB 0.352 42.326 42.059 -0.143 0.000 1.187 725 L HN 0.679 8.909 8.230 -0.000 0.000 0.482 726 I N 2.817 123.317 120.570 -0.116 0.000 4.227 726 I HA 0.490 4.659 4.170 -0.001 0.000 0.334 726 I C -0.280 175.882 176.117 0.075 0.000 1.341 726 I CA -0.057 61.212 61.300 -0.051 0.000 1.123 726 I CB 0.052 37.899 38.000 -0.255 0.000 1.097 726 I HN 0.393 8.603 8.210 -0.000 0.000 0.399 727 F N 0.629 120.490 119.950 -0.149 0.000 2.622 727 F HA 0.722 5.249 4.527 -0.001 0.000 0.318 727 F C -1.202 174.504 175.800 -0.157 0.000 1.135 727 F CA -0.621 57.316 58.000 -0.106 0.000 1.015 727 F CB 1.635 40.594 39.000 -0.067 0.000 1.275 727 F HN -0.170 8.130 8.300 -0.000 0.000 0.457 728 S N 6.268 121.525 115.700 -0.739 0.000 2.706 728 S HA 0.658 5.127 4.470 -0.001 0.000 0.270 728 S C -1.812 172.370 174.600 -0.697 0.000 1.163 728 S CA -0.623 57.237 58.200 -0.566 0.000 1.042 728 S CB 0.529 63.539 63.200 -0.316 0.000 1.079 728 S HN 0.566 8.876 8.310 -0.000 0.000 0.474 729 K N 2.850 122.856 120.400 -0.657 0.000 2.477 729 K HA 0.466 4.786 4.320 -0.001 0.000 0.255 729 K C -0.799 175.649 176.600 -0.254 0.000 0.952 729 K CA -0.843 55.166 56.287 -0.464 0.000 0.826 729 K CB 1.816 34.028 32.500 -0.479 0.000 1.331 729 K HN 0.546 8.796 8.250 -0.000 0.000 0.437 730 K N -0.044 120.175 120.400 -0.302 0.000 2.202 730 K HA 0.162 4.482 4.320 -0.001 0.000 0.264 730 K C 1.532 177.993 176.600 -0.232 0.000 1.010 730 K CA 0.229 56.363 56.287 -0.255 0.000 0.940 730 K CB 0.497 32.790 32.500 -0.344 0.000 0.983 730 K HN 0.790 9.040 8.250 -0.000 0.000 0.475 731 G N 1.482 110.241 108.800 -0.068 0.000 2.513 731 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.219 731 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.219 731 G C 1.310 176.208 174.900 -0.003 0.000 1.160 731 G CA 1.504 46.597 45.100 -0.011 0.000 0.767 731 G HN 0.862 9.152 8.290 -0.000 0.000 0.571 732 Y N 0.281 120.585 120.300 0.006 0.000 2.569 732 Y HA 0.203 4.752 4.550 -0.001 0.000 0.293 732 Y C 1.920 177.831 175.900 0.018 0.000 1.144 732 Y CA 1.172 59.275 58.100 0.006 0.000 1.321 732 Y CB -0.151 38.307 38.460 -0.003 0.000 0.982 732 Y HN 0.351 8.631 8.280 -0.000 0.000 0.558 733 E N 0.558 120.547 120.200 -0.352 0.000 2.498 733 E HA 0.299 4.649 4.350 -0.001 0.000 0.203 733 E C -0.070 176.500 176.600 -0.051 0.000 1.013 733 E CA -0.106 56.153 56.400 -0.236 0.000 0.927 733 E CB 0.460 29.923 29.700 -0.395 0.000 1.012 733 E HN 0.436 8.796 8.360 -0.000 0.000 0.482 734 I N 0.272 120.844 120.570 0.003 0.000 2.750 734 I HA 0.322 4.492 4.170 -0.001 0.000 0.308 734 I C 0.858 177.018 176.117 0.071 0.000 1.016 734 I CA -1.009 60.342 61.300 0.085 0.000 1.098 734 I CB 1.670 39.748 38.000 0.130 0.000 1.279 734 I HN -0.074 8.136 8.210 -0.000 0.000 0.454 735 G N 0.000 108.843 108.800 0.072 0.000 5.446 735 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 735 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 735 G CA 0.000 45.133 45.100 0.056 0.000 0.502 735 G HN 0.000 8.290 8.290 -0.000 0.000 0.925