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 2kvb_1_A DATA FIRST_RESID 578 DATA SEQUENCE EAEAEFLSRT EGDNcTVFDS QAGFSFDLTP LTKKDAYKVE TDKYEFHINV DATA SEQUENCE cGPVSVGAcP PDSGAcQVSR SDRKSWNLGR SNAKLSYYDG MIQLTYRDGT DATA SEQUENCE PYNNEKRTPR ATLITFLcDR DAGVGFPEYQ EEDNSTYNFR WYTSYAcP 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 578 E HA 0.000 4.353 4.350 0.004 0.000 0.291 578 E C 0.000 176.607 176.600 0.011 0.000 1.382 578 E CA 0.000 56.402 56.400 0.003 0.000 0.976 578 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 579 A N 1.472 124.302 122.820 0.017 0.000 2.340 579 A HA 0.471 4.805 4.320 0.023 0.000 0.331 579 A C -0.374 177.228 177.584 0.031 0.000 1.140 579 A CA -0.522 51.530 52.037 0.025 0.000 0.801 579 A CB 1.165 20.183 19.000 0.030 0.000 1.234 579 A HN 0.371 8.531 8.150 0.017 0.000 0.469 580 E N 1.494 121.716 120.200 0.037 0.000 1.881 580 E HA -0.108 4.256 4.350 0.025 0.000 0.264 580 E C -0.447 176.191 176.600 0.064 0.000 1.243 580 E CA 0.247 56.670 56.400 0.040 0.000 0.965 580 E CB -1.016 28.710 29.700 0.044 0.000 1.055 580 E HN 0.519 8.900 8.360 0.035 0.000 0.412 581 A N 3.338 126.190 122.820 0.053 0.000 2.438 581 A HA -0.323 4.031 4.320 0.058 0.000 0.686 581 A C -0.485 177.183 177.584 0.141 0.000 0.140 581 A CA 0.576 52.669 52.037 0.093 0.000 0.026 581 A CB -0.306 18.773 19.000 0.131 0.000 3.973 581 A HN 0.200 8.366 8.150 0.027 0.000 0.548 582 E N 0.610 120.906 120.200 0.161 0.000 2.478 582 E HA -0.086 4.343 4.350 0.132 0.000 0.194 582 E C -0.370 176.386 176.600 0.259 0.000 1.045 582 E CA -0.114 56.383 56.400 0.161 0.000 0.868 582 E CB 0.470 30.240 29.700 0.116 0.000 0.885 582 E HN 0.640 9.096 8.360 0.161 0.000 0.505 583 F N -1.971 118.042 119.950 0.106 0.000 2.423 583 F HA -0.317 4.299 4.527 0.148 0.000 0.403 583 F C -2.256 173.581 175.800 0.061 0.000 1.142 583 F CA -0.011 58.047 58.000 0.098 0.000 1.321 583 F CB -0.335 38.700 39.000 0.059 0.000 1.934 583 F HN -0.491 7.914 8.300 0.299 0.074 0.782 584 L N 6.564 127.653 121.223 -0.224 0.000 2.377 584 L HA 0.200 4.316 4.340 -0.373 0.000 0.270 584 L C -0.969 175.587 176.870 -0.523 0.000 0.991 584 L CA -0.473 54.164 54.840 -0.338 0.000 0.851 584 L CB 0.952 42.905 42.059 -0.176 0.000 1.218 584 L HN -0.109 8.107 8.230 -0.024 0.000 0.420 585 S N 1.385 116.741 115.700 -0.573 0.000 3.530 585 S HA -0.366 3.838 4.470 -0.443 0.000 0.472 585 S C -1.469 172.883 174.600 -0.413 0.000 0.818 585 S CA 1.044 58.959 58.200 -0.475 0.000 1.367 585 S CB -0.196 62.782 63.200 -0.369 0.000 0.912 585 S HN 0.611 8.563 8.310 -0.596 0.000 0.672 586 R N 0.817 121.062 120.500 -0.425 0.000 2.337 586 R HA 0.505 5.119 4.340 0.031 -0.255 0.319 586 R C -0.130 176.175 176.300 0.009 0.000 0.954 586 R CA -1.262 54.786 56.100 -0.087 0.000 0.840 586 R CB 2.034 32.394 30.300 0.101 0.000 1.164 586 R HN -0.289 7.556 8.270 -0.708 0.000 0.472 587 T N 7.220 121.805 114.554 0.053 0.000 2.753 587 T HA 0.156 4.529 4.350 0.039 0.000 0.297 587 T C -1.589 173.175 174.700 0.107 0.000 0.981 587 T CA 0.378 62.508 62.100 0.049 0.000 0.956 587 T CB 0.903 69.753 68.868 -0.030 0.000 0.936 587 T HN 0.902 9.089 8.240 0.097 0.112 0.463 588 E N 8.281 128.545 120.200 0.106 0.000 2.166 588 E HA 0.406 4.982 4.350 0.090 -0.172 0.275 588 E C -0.659 175.981 176.600 0.067 0.000 0.941 588 E CA -1.844 54.612 56.400 0.093 0.000 0.784 588 E CB 1.936 31.698 29.700 0.103 0.000 1.115 588 E HN 0.456 8.882 8.360 0.110 0.000 0.399 589 G N 4.574 113.405 108.800 0.053 0.000 2.583 589 G HA2 0.233 4.225 3.960 0.053 0.000 0.280 589 G HA3 0.233 4.220 3.960 0.045 0.000 0.280 589 G C -2.140 172.775 174.900 0.025 0.000 1.376 589 G CA -1.256 43.871 45.100 0.044 0.000 1.043 589 G HN 0.805 9.011 8.290 0.046 0.111 0.538 590 D N -2.453 117.960 120.400 0.021 0.000 2.766 590 D HA -0.001 4.645 4.640 0.009 0.000 0.284 590 D C -1.021 175.281 176.300 0.003 0.000 1.050 590 D CA 1.065 55.073 54.000 0.013 0.000 0.945 590 D CB 1.888 42.699 40.800 0.019 0.000 1.272 590 D HN 0.323 8.710 8.370 0.028 0.000 0.482 591 N N -2.974 115.730 118.700 0.006 0.000 2.478 591 N HA 0.043 4.783 4.740 -0.000 0.000 0.275 591 N C 1.182 176.682 175.510 -0.016 0.000 1.221 591 N CA -0.773 52.277 53.050 0.000 0.000 0.979 591 N CB 1.645 40.136 38.487 0.008 0.000 1.202 591 N HN -0.444 7.945 8.380 0.015 0.000 0.564 592 c N -0.647 117.937 118.600 -0.028 0.000 2.541 592 c HA 0.292 4.924 4.570 -0.086 -0.113 0.440 592 c C -0.621 173.435 174.090 -0.057 0.000 1.284 592 c CA -2.638 53.654 56.329 -0.062 0.000 1.556 592 c CB -3.220 39.252 42.510 -0.063 0.000 1.756 592 c HN 0.535 8.756 8.230 -0.016 0.000 0.598 593 T N -2.073 112.470 114.554 -0.018 0.000 2.893 593 T HA 0.362 4.833 4.350 0.009 -0.115 0.293 593 T C -1.914 172.824 174.700 0.063 0.000 1.027 593 T CA -1.874 60.238 62.100 0.020 0.000 0.988 593 T CB 2.576 71.464 68.868 0.034 0.000 1.043 593 T HN -0.422 7.700 8.240 -0.007 0.114 0.461 594 V N 2.466 122.457 119.914 0.129 0.000 2.638 594 V HA 0.463 4.678 4.120 0.159 0.000 0.306 594 V C -3.067 173.230 176.094 0.339 0.000 1.052 594 V CA -0.970 61.451 62.300 0.202 0.000 0.885 594 V CB 3.939 35.871 31.823 0.183 0.000 0.999 594 V HN 0.693 8.974 8.190 0.151 0.000 0.424 595 F N 9.131 129.144 119.950 0.106 0.000 2.477 595 F HA 0.651 5.383 4.527 0.093 -0.149 0.335 595 F C -2.078 173.734 175.800 0.020 0.000 1.130 595 F CA -2.420 55.617 58.000 0.061 0.000 0.948 595 F CB 1.791 40.791 39.000 0.000 0.000 1.154 595 F HN 0.335 8.795 8.300 0.265 0.000 0.439 596 D N 7.532 127.600 120.400 -0.552 0.000 2.280 596 D HA 0.306 4.630 4.640 -0.527 0.000 0.236 596 D C -0.269 175.440 176.300 -0.984 0.000 1.082 596 D CA -0.999 52.579 54.000 -0.704 0.000 0.834 596 D CB 2.655 42.908 40.800 -0.912 0.000 1.100 596 D HN -0.064 8.170 8.370 -0.227 0.000 0.486 597 S N 5.967 121.189 115.700 -0.797 0.000 2.447 597 S HA -0.251 3.715 4.470 -0.840 0.000 0.233 597 S C 1.146 175.508 174.600 -0.398 0.000 1.006 597 S CA 2.603 60.430 58.200 -0.622 0.000 0.957 597 S CB -0.146 62.828 63.200 -0.377 0.000 0.773 597 S HN 0.598 8.549 8.310 -0.599 0.000 0.507 598 Q N 0.629 120.207 119.800 -0.370 0.000 2.123 598 Q HA -0.090 4.123 4.340 -0.212 0.000 0.196 598 Q C 1.367 177.220 176.000 -0.246 0.000 0.958 598 Q CA 1.704 57.348 55.803 -0.266 0.000 0.841 598 Q CB -0.039 28.552 28.738 -0.244 0.000 0.915 598 Q HN -0.577 7.572 8.270 -0.425 -0.134 0.455 599 A N -2.323 120.309 122.820 -0.313 0.000 2.072 599 A HA -0.026 4.266 4.320 -0.047 0.000 0.216 599 A C 0.587 178.026 177.584 -0.240 0.000 1.156 599 A CA 0.555 52.498 52.037 -0.157 0.000 0.701 599 A CB 0.564 19.460 19.000 -0.172 0.000 0.816 599 A HN 0.279 8.585 8.150 -0.448 -0.425 0.458 600 G N -2.069 106.537 108.800 -0.323 0.000 2.168 600 G HA2 -0.370 3.534 3.960 -0.093 0.000 0.257 600 G HA3 -0.370 3.347 3.960 -0.405 0.000 0.257 600 G C -1.001 173.725 174.900 -0.290 0.000 0.997 600 G CA 0.507 45.435 45.100 -0.286 0.000 0.708 600 G HN -0.069 7.956 8.290 -0.398 0.026 0.520 601 F N -0.058 119.977 119.950 0.141 0.000 2.551 601 F HA 0.273 4.780 4.527 -0.034 0.000 0.316 601 F C -1.840 173.990 175.800 0.049 0.000 1.089 601 F CA -2.066 55.924 58.000 -0.018 0.000 0.915 601 F CB 3.350 42.226 39.000 -0.206 0.000 1.186 601 F HN -0.891 7.392 8.300 0.049 0.046 0.456 602 S N 1.340 117.050 115.700 0.017 0.000 2.454 602 S HA 0.559 5.421 4.470 0.395 -0.155 0.306 602 S C -1.221 173.215 174.600 -0.274 0.000 1.100 602 S CA -1.001 57.232 58.200 0.055 0.000 1.087 602 S CB 1.564 64.703 63.200 -0.101 0.000 1.019 602 S HN 0.178 8.427 8.310 -0.102 0.000 0.480 603 F N 3.300 123.374 119.950 0.206 0.000 2.507 603 F HA 0.184 4.784 4.527 0.122 0.000 0.325 603 F C -1.563 174.265 175.800 0.047 0.000 1.116 603 F CA -0.546 57.523 58.000 0.116 0.000 0.930 603 F CB 3.555 42.602 39.000 0.078 0.000 1.146 603 F HN 0.995 9.393 8.300 0.350 0.113 0.447 604 D N 4.693 125.221 120.400 0.213 0.000 2.349 604 D HA 0.252 4.925 4.640 0.055 0.000 0.232 604 D C -0.927 175.388 176.300 0.026 0.000 1.071 604 D CA 0.317 54.373 54.000 0.094 0.000 0.832 604 D CB 1.214 42.064 40.800 0.084 0.000 1.086 604 D HN 0.354 8.886 8.370 0.269 0.000 0.504 605 L N 3.729 124.892 121.223 -0.100 0.000 2.872 605 L HA 0.280 4.452 4.340 -0.280 0.000 0.245 605 L C 1.363 178.101 176.870 -0.221 0.000 1.211 605 L CA -0.371 54.322 54.840 -0.246 0.000 1.013 605 L CB -0.861 40.946 42.059 -0.419 0.000 1.326 605 L HN -0.218 7.958 8.230 -0.090 0.000 0.525 606 T N -2.523 111.946 114.554 -0.142 0.000 2.821 606 T HA 0.048 4.353 4.350 -0.074 0.000 0.267 606 T C 0.263 174.901 174.700 -0.104 0.000 1.046 606 T CA 3.084 65.129 62.100 -0.092 0.000 1.139 606 T CB -1.589 67.254 68.868 -0.042 0.000 0.871 606 T HN -0.092 7.985 8.240 -0.102 0.102 0.454 607 P HA -0.070 4.308 4.420 -0.070 0.000 0.225 607 P C -0.440 176.784 177.300 -0.125 0.000 1.148 607 P CA 1.681 64.680 63.100 -0.169 0.000 0.779 607 P CB -0.374 31.145 31.700 -0.302 0.000 0.780 608 L N -7.325 113.791 121.223 -0.178 0.000 2.478 608 L HA 0.013 4.455 4.340 0.169 0.000 0.223 608 L C 0.296 177.270 176.870 0.173 0.000 1.140 608 L CA 0.377 55.214 54.840 -0.004 0.000 0.842 608 L CB -0.408 41.495 42.059 -0.260 0.000 0.953 608 L HN -0.899 7.001 8.230 -0.282 0.161 0.452 609 T N 1.629 116.229 114.554 0.076 0.000 2.814 609 T HA -0.002 4.740 4.350 0.180 -0.284 0.297 609 T C -0.305 174.482 174.700 0.144 0.000 0.956 609 T CA 1.470 63.644 62.100 0.124 0.000 1.123 609 T CB 0.101 69.002 68.868 0.055 0.000 0.902 609 T HN -0.538 7.517 8.240 -0.010 0.179 0.528 610 K N 6.568 127.077 120.400 0.182 0.000 2.422 610 K HA 0.268 4.622 4.320 0.057 0.000 0.251 610 K C -0.937 175.708 176.600 0.075 0.000 0.933 610 K CA -1.550 54.792 56.287 0.092 0.000 0.798 610 K CB 2.711 35.212 32.500 0.001 0.000 1.238 610 K HN 0.659 9.500 8.250 0.245 -0.444 0.428 611 K N 2.503 122.925 120.400 0.038 0.000 2.062 611 K HA -0.315 4.027 4.320 0.037 0.000 0.205 611 K C 1.482 178.098 176.600 0.028 0.000 1.051 611 K CA 2.633 58.937 56.287 0.029 0.000 0.941 611 K CB -0.109 32.399 32.500 0.013 0.000 0.719 611 K HN 0.539 8.803 8.250 0.023 0.000 0.440 612 D N -4.499 115.910 120.400 0.015 0.000 2.224 612 D HA -0.227 4.424 4.640 0.018 0.000 0.205 612 D C -0.547 175.815 176.300 0.104 0.000 0.965 612 D CA 1.664 55.679 54.000 0.025 0.000 0.852 612 D CB 0.208 41.001 40.800 -0.012 0.000 0.947 612 D HN -0.062 8.298 8.370 0.001 0.011 0.494 613 A N -4.658 118.204 122.820 0.071 0.000 6.325 613 A HA -0.395 4.052 4.320 0.211 0.000 0.352 613 A C -1.449 176.113 177.584 -0.037 0.000 1.933 613 A CA 1.015 53.149 52.037 0.161 0.000 0.613 613 A CB -0.536 18.661 19.000 0.329 0.000 1.856 613 A HN -0.556 7.479 8.150 0.023 0.129 0.410 614 Y N -1.155 119.103 120.300 -0.069 0.000 2.387 614 Y HA 0.108 4.544 4.550 -0.190 0.000 0.330 614 Y C -0.471 175.093 175.900 -0.560 0.000 1.133 614 Y CA -0.437 57.520 58.100 -0.238 0.000 1.152 614 Y CB 2.841 41.180 38.460 -0.202 0.000 1.215 614 Y HN 0.223 8.735 8.280 0.386 0.000 0.466 615 K N 1.968 122.162 120.400 -0.344 0.000 2.507 615 K HA 0.667 4.959 4.320 -0.428 -0.228 0.252 615 K C -1.469 175.116 176.600 -0.025 0.000 0.943 615 K CA -1.522 54.549 56.287 -0.360 0.000 0.808 615 K CB 3.219 35.490 32.500 -0.382 0.000 1.142 615 K HN 0.062 8.212 8.250 -0.166 0.000 0.426 616 V N 7.054 127.031 119.914 0.106 0.000 2.427 616 V HA 0.237 4.460 4.120 0.172 0.000 0.286 616 V C -1.189 175.078 176.094 0.288 0.000 1.034 616 V CA -0.886 61.556 62.300 0.237 0.000 0.893 616 V CB 1.876 33.939 31.823 0.400 0.000 0.982 616 V HN 1.042 9.193 8.190 0.119 0.111 0.452 617 E N 6.870 127.205 120.200 0.224 0.000 2.199 617 E HA 0.731 5.322 4.350 0.200 -0.121 0.269 617 E C -0.155 176.582 176.600 0.228 0.000 0.899 617 E CA -1.032 55.486 56.400 0.196 0.000 0.772 617 E CB 3.015 32.785 29.700 0.116 0.000 1.155 617 E HN 0.385 8.858 8.360 0.188 0.000 0.408 618 T N 2.411 117.113 114.554 0.246 0.000 2.735 618 T HA 0.331 4.823 4.350 0.237 0.000 0.262 618 T C -0.716 174.096 174.700 0.186 0.000 0.955 618 T CA -1.321 60.935 62.100 0.260 0.000 1.022 618 T CB 1.738 70.835 68.868 0.382 0.000 1.455 618 T HN 0.482 8.853 8.240 0.219 0.000 0.583 619 D N -0.192 120.323 120.400 0.192 0.000 2.097 619 D HA -0.133 4.567 4.640 0.100 0.000 0.197 619 D C -0.061 176.300 176.300 0.102 0.000 0.984 619 D CA 2.391 56.471 54.000 0.134 0.000 0.826 619 D CB 0.293 41.172 40.800 0.132 0.000 0.973 619 D HN 0.122 8.629 8.370 0.228 0.000 0.460 620 K N -4.932 115.557 120.400 0.149 0.000 2.483 620 K HA 0.252 4.518 4.320 -0.090 0.000 0.206 620 K C -1.149 175.257 176.600 -0.323 0.000 1.086 620 K CA -0.515 55.726 56.287 -0.077 0.000 1.052 620 K CB 1.631 34.050 32.500 -0.136 0.000 0.904 620 K HN -0.371 8.061 8.250 0.305 0.000 0.557 621 Y N -1.986 118.308 120.300 -0.011 0.000 2.609 621 Y HA 0.439 5.068 4.550 -0.099 -0.139 0.342 621 Y C -1.953 173.846 175.900 -0.168 0.000 1.058 621 Y CA -1.964 56.057 58.100 -0.132 0.000 1.055 621 Y CB 4.634 42.930 38.460 -0.274 0.000 1.292 621 Y HN -0.279 8.156 8.280 0.258 0.000 0.476 622 E N -1.653 118.476 120.200 -0.118 0.000 2.343 622 E HA 0.982 5.543 4.350 0.074 -0.166 0.270 622 E C -1.504 174.933 176.600 -0.271 0.000 0.895 622 E CA -2.424 53.938 56.400 -0.064 0.000 0.767 622 E CB 4.132 33.860 29.700 0.047 0.000 1.248 622 E HN 0.517 8.796 8.360 -0.136 0.000 0.440 623 F N -0.602 119.412 119.950 0.107 0.000 2.477 623 F HA 0.343 5.015 4.527 0.072 -0.102 0.335 623 F C -1.013 174.795 175.800 0.015 0.000 1.130 623 F CA -1.233 56.813 58.000 0.078 0.000 0.948 623 F CB 2.741 41.855 39.000 0.190 0.000 1.154 623 F HN 0.982 9.381 8.300 0.358 0.116 0.439 624 H N 5.681 124.803 119.070 0.087 0.000 2.511 624 H HA 1.032 5.871 4.556 0.065 -0.244 0.328 624 H C -1.082 174.234 175.328 -0.020 0.000 1.044 624 H CA -1.621 54.448 56.048 0.036 0.000 1.212 624 H CB 2.568 32.334 29.762 0.007 0.000 1.428 624 H HN 1.112 9.415 8.280 0.218 0.108 0.483 625 I N -0.126 120.467 120.570 0.038 0.000 2.994 625 I HA 0.677 4.822 4.170 -0.042 0.000 0.306 625 I C -2.954 173.249 176.117 0.143 0.000 1.195 625 I CA -2.125 59.166 61.300 -0.015 0.000 1.001 625 I CB 4.665 42.526 38.000 -0.231 0.000 1.244 625 I HN 0.846 9.044 8.210 -0.020 0.000 0.437 626 N N 0.128 118.904 118.700 0.127 0.000 2.235 626 N HA 0.359 5.344 4.740 0.410 0.000 0.293 626 N C -1.563 174.094 175.510 0.244 0.000 1.083 626 N CA -1.779 51.419 53.050 0.246 0.000 0.801 626 N CB 3.738 42.334 38.487 0.182 0.000 1.559 626 N HN -0.244 8.134 8.380 -0.004 0.000 0.472 627 V N 5.716 125.750 119.914 0.200 0.000 2.427 627 V HA -0.015 4.211 4.120 0.176 0.000 0.268 627 V C -0.518 175.651 176.094 0.126 0.000 1.046 627 V CA 1.256 63.612 62.300 0.093 0.000 0.970 627 V CB -0.962 30.747 31.823 -0.188 0.000 1.001 627 V HN 0.525 8.866 8.190 0.251 0.000 0.476 628 c N 8.066 126.783 118.600 0.195 0.000 0.168 628 c HA -0.424 4.337 4.570 0.117 -0.121 0.017 628 c C 0.320 174.524 174.090 0.190 0.000 0.171 628 c CA 0.252 56.668 56.329 0.144 0.000 0.499 628 c CB -0.279 42.255 42.510 0.041 0.000 3.212 628 c HN 0.587 9.000 8.230 0.305 0.000 1.118 629 G N 4.054 112.960 108.800 0.177 0.000 2.552 629 G HA2 -0.268 3.761 3.960 0.115 0.000 0.265 629 G HA3 -0.268 3.749 3.960 0.095 0.000 0.265 629 G C -3.290 171.689 174.900 0.131 0.000 1.234 629 G CA 0.044 45.224 45.100 0.133 0.000 0.944 629 G HN 0.089 8.480 8.290 0.168 0.000 0.568 630 P HA 0.121 4.596 4.420 -0.033 -0.075 0.286 630 P C -1.948 175.351 177.300 -0.002 0.000 1.292 630 P CA -1.606 61.497 63.100 0.005 0.000 0.842 630 P CB 1.604 33.307 31.700 0.006 0.000 1.207 631 V N -1.307 118.586 119.914 -0.035 0.000 2.513 631 V HA 0.212 4.354 4.120 0.037 0.000 0.299 631 V C -0.559 175.519 176.094 -0.026 0.000 1.035 631 V CA -1.868 60.428 62.300 -0.007 0.000 0.889 631 V CB 2.771 34.585 31.823 -0.015 0.000 0.988 631 V HN 0.789 8.828 8.190 -0.063 0.114 0.440 632 S N 8.360 124.048 115.700 -0.020 0.000 2.921 632 S HA 0.149 4.585 4.470 -0.057 0.000 0.244 632 S C -1.060 173.464 174.600 -0.125 0.000 1.291 632 S CA -1.129 57.038 58.200 -0.055 0.000 1.010 632 S CB -0.675 62.506 63.200 -0.031 0.000 1.255 632 S HN 0.168 8.487 8.310 0.015 0.000 0.492 633 V N 3.699 123.513 119.914 -0.167 0.000 2.815 633 V HA 0.191 4.104 4.120 -0.346 0.000 0.314 633 V C 1.124 177.113 176.094 -0.174 0.000 1.064 633 V CA -1.575 60.563 62.300 -0.270 0.000 0.952 633 V CB 3.065 34.682 31.823 -0.342 0.000 1.020 633 V HN -0.736 7.379 8.190 -0.125 0.000 0.439 634 G N 1.178 109.876 108.800 -0.169 0.000 3.181 634 G HA2 -0.036 3.862 3.960 -0.103 0.000 0.219 634 G HA3 -0.036 3.858 3.960 -0.109 0.000 0.219 634 G C -0.575 174.254 174.900 -0.118 0.000 1.182 634 G CA 0.746 45.774 45.100 -0.120 0.000 0.791 634 G HN 0.441 8.608 8.290 -0.204 0.000 0.537 635 A N -1.315 121.424 122.820 -0.135 0.000 2.140 635 A HA 0.112 4.355 4.320 -0.129 0.000 0.209 635 A C -0.599 176.911 177.584 -0.123 0.000 1.181 635 A CA 0.490 52.448 52.037 -0.132 0.000 0.824 635 A CB 1.250 20.166 19.000 -0.139 0.000 0.879 635 A HN -0.118 7.834 8.150 -0.156 0.105 0.480 636 c N -1.844 116.691 118.600 -0.108 0.000 2.994 636 c HA 0.329 4.844 4.570 -0.090 0.000 0.304 636 c C -2.544 171.501 174.090 -0.075 0.000 1.273 636 c CA -2.799 53.476 56.329 -0.089 0.000 1.537 636 c CB 0.495 42.958 42.510 -0.078 0.000 2.001 636 c HN -0.648 7.514 8.230 -0.115 0.000 0.471 637 P HA 0.129 4.521 4.420 -0.047 0.000 0.267 637 P C -1.148 176.125 177.300 -0.045 0.000 1.201 637 P CA -0.847 62.225 63.100 -0.047 0.000 0.775 637 P CB -0.474 31.205 31.700 -0.035 0.000 0.854 638 P HA -0.047 4.350 4.420 -0.038 0.000 0.225 638 P C -0.768 176.518 177.300 -0.023 0.000 1.148 638 P CA 1.498 64.579 63.100 -0.031 0.000 0.779 638 P CB 0.260 31.946 31.700 -0.023 0.000 0.780 639 D N -4.896 115.493 120.400 -0.019 0.000 2.363 639 D HA -0.083 4.556 4.640 -0.001 0.000 0.226 639 D C -0.599 175.690 176.300 -0.018 0.000 1.020 639 D CA 1.115 55.110 54.000 -0.009 0.000 0.892 639 D CB 0.038 40.838 40.800 -0.000 0.000 0.900 639 D HN 0.044 8.353 8.370 -0.021 0.049 0.531 640 S N -1.128 114.548 115.700 -0.041 0.000 2.585 640 S HA 0.085 4.597 4.470 -0.060 -0.078 0.277 640 S C 0.321 174.847 174.600 -0.122 0.000 1.241 640 S CA -0.868 57.289 58.200 -0.071 0.000 1.041 640 S CB 1.176 64.335 63.200 -0.068 0.000 0.987 640 S HN -0.384 7.718 8.310 -0.041 0.183 0.512 641 G N 2.495 111.146 108.800 -0.249 0.000 2.939 641 G HA2 0.374 4.162 3.960 -0.247 0.000 0.216 641 G HA3 0.374 3.867 3.960 -0.778 0.000 0.216 641 G C -2.381 172.204 174.900 -0.524 0.000 1.125 641 G CA -0.387 44.438 45.100 -0.459 0.000 0.766 641 G HN 1.015 9.038 8.290 -0.250 0.116 0.541 642 A N -1.899 120.702 122.820 -0.366 0.000 2.488 642 A HA 0.795 5.183 4.320 -0.150 -0.158 0.295 642 A C -3.111 174.413 177.584 -0.099 0.000 1.045 642 A CA -0.983 50.922 52.037 -0.220 0.000 0.703 642 A CB 1.930 20.780 19.000 -0.249 0.000 1.271 642 A HN -0.690 7.285 8.150 -0.292 0.000 0.400 643 c N 4.750 123.334 118.600 -0.028 0.000 2.535 643 c HA 0.885 5.590 4.570 -0.016 -0.144 0.319 643 c C -2.093 172.014 174.090 0.029 0.000 1.171 643 c CA -2.212 54.112 56.329 -0.009 0.000 1.394 643 c CB 3.130 45.617 42.510 -0.038 0.000 1.990 643 c HN 1.164 9.290 8.230 0.009 0.109 0.466 644 Q N 6.604 126.416 119.800 0.020 0.000 2.342 644 Q HA 0.781 5.206 4.340 -0.077 -0.131 0.267 644 Q C -2.348 173.657 176.000 0.009 0.000 1.038 644 Q CA -2.436 53.347 55.803 -0.034 0.000 0.832 644 Q CB 3.362 32.006 28.738 -0.157 0.000 1.323 644 Q HN 0.424 8.721 8.270 0.045 0.000 0.448 645 V N 2.475 122.362 119.914 -0.045 0.000 2.686 645 V HA 0.754 4.967 4.120 -0.167 -0.193 0.306 645 V C -2.225 173.830 176.094 -0.066 0.000 1.065 645 V CA -2.173 60.070 62.300 -0.095 0.000 0.894 645 V CB 4.038 35.778 31.823 -0.137 0.000 1.004 645 V HN 0.182 8.314 8.190 -0.096 0.000 0.424 646 S N 7.529 123.161 115.700 -0.114 0.000 2.443 646 S HA 0.294 4.548 4.470 -0.567 -0.124 0.284 646 S C 1.256 175.685 174.600 -0.285 0.000 1.206 646 S CA -0.293 57.712 58.200 -0.326 0.000 1.074 646 S CB 0.525 63.541 63.200 -0.307 0.000 0.963 646 S HN 0.897 8.957 8.310 -0.219 0.119 0.501 647 R N 8.057 128.395 120.500 -0.269 0.000 2.235 647 R HA -0.157 4.100 4.340 -0.139 0.000 0.213 647 R C 0.814 177.012 176.300 -0.171 0.000 1.059 647 R CA 2.323 58.321 56.100 -0.169 0.000 0.997 647 R CB -0.272 29.964 30.300 -0.108 0.000 0.884 647 R HN 0.563 8.554 8.270 -0.317 0.088 0.462 648 S N -0.590 114.964 115.700 -0.244 0.000 2.356 648 S HA -0.102 4.293 4.470 -0.124 0.000 0.219 648 S C 0.538 175.055 174.600 -0.139 0.000 1.036 648 S CA 2.442 60.534 58.200 -0.179 0.000 0.965 648 S CB 0.716 63.791 63.200 -0.207 0.000 0.864 648 S HN -0.487 7.547 8.310 -0.379 0.049 0.471 649 D N -1.736 118.568 120.400 -0.160 0.000 2.389 649 D HA 0.018 4.611 4.640 -0.078 0.000 0.206 649 D C -0.302 175.920 176.300 -0.131 0.000 1.055 649 D CA 0.206 54.144 54.000 -0.104 0.000 0.856 649 D CB 1.256 42.027 40.800 -0.047 0.000 0.957 649 D HN -0.487 7.745 8.370 -0.230 0.000 0.509 650 R N -5.212 115.185 120.500 -0.172 0.000 3.936 650 R HA -0.429 3.925 4.340 -0.189 -0.128 0.366 650 R C -1.870 174.270 176.300 -0.267 0.000 1.158 650 R CA 0.889 56.876 56.100 -0.188 0.000 0.969 650 R CB -3.181 27.035 30.300 -0.139 0.000 1.504 650 R HN -0.172 7.888 8.270 -0.191 0.096 0.538 651 K N -0.895 119.292 120.400 -0.355 0.000 2.350 651 K HA 0.015 4.009 4.320 -0.542 0.000 0.279 651 K C -0.549 175.476 176.600 -0.960 0.000 1.027 651 K CA -0.088 55.801 56.287 -0.662 0.000 0.969 651 K CB 0.408 32.465 32.500 -0.738 0.000 0.954 651 K HN -0.113 7.900 8.250 -0.277 0.071 0.474 652 S N 1.571 116.674 115.700 -0.995 0.000 2.548 652 S HA 0.897 5.120 4.470 -0.664 -0.152 0.286 652 S C -1.369 172.769 174.600 -0.770 0.000 1.098 652 S CA -1.319 56.437 58.200 -0.740 0.000 0.930 652 S CB 3.210 66.199 63.200 -0.351 0.000 1.070 652 S HN 0.098 7.895 8.310 -0.856 0.000 0.480 653 W N -0.828 120.439 121.300 -0.056 0.000 2.962 653 W HA 0.208 4.839 4.660 -0.048 0.000 0.341 653 W C -1.772 174.693 176.519 -0.090 0.000 1.155 653 W CA -1.426 55.881 57.345 -0.063 0.000 1.165 653 W CB 3.634 33.060 29.460 -0.058 0.000 1.435 653 W HN 0.872 9.083 8.180 0.052 0.000 0.546 654 N N 0.743 119.527 118.700 0.141 0.000 2.426 654 N HA 0.156 4.901 4.740 0.008 0.000 0.275 654 N C -0.488 175.032 175.510 0.017 0.000 1.019 654 N CA -0.056 53.018 53.050 0.040 0.000 0.941 654 N CB 0.831 39.332 38.487 0.023 0.000 1.123 654 N HN 0.149 8.638 8.380 0.182 0.000 0.486 655 L N 3.433 124.643 121.223 -0.021 0.000 2.872 655 L HA 0.275 4.747 4.340 -0.018 -0.143 0.245 655 L C -0.833 176.048 176.870 0.019 0.000 1.211 655 L CA -1.270 53.555 54.840 -0.025 0.000 1.013 655 L CB -0.343 41.672 42.059 -0.073 0.000 1.326 655 L HN 0.777 8.892 8.230 -0.037 0.092 0.525 656 G N -2.268 106.534 108.800 0.004 0.000 2.634 656 G HA2 -0.196 4.017 3.960 0.088 0.000 0.568 656 G HA3 -0.196 3.835 3.960 0.117 0.000 0.568 656 G C -2.287 172.599 174.900 -0.024 0.000 1.495 656 G CA -0.629 44.499 45.100 0.047 0.000 0.903 656 G HN -0.221 8.267 8.290 -0.010 -0.204 0.646 657 R N 1.623 122.151 120.500 0.047 0.000 2.649 657 R HA 0.152 4.564 4.340 -0.016 -0.082 0.270 657 R C 0.773 177.123 176.300 0.082 0.000 1.105 657 R CA 0.155 56.275 56.100 0.033 0.000 1.193 657 R CB 1.185 31.515 30.300 0.050 0.000 1.120 657 R HN 0.250 8.570 8.270 0.083 0.000 0.561 658 S N -1.234 114.504 115.700 0.063 0.000 2.546 658 S HA -0.239 4.456 4.470 0.118 -0.154 0.290 658 S C -0.408 174.328 174.600 0.227 0.000 1.290 658 S CA 1.216 59.493 58.200 0.128 0.000 1.069 658 S CB 0.387 63.630 63.200 0.073 0.000 0.846 658 S HN 0.287 8.520 8.310 0.032 0.095 0.495 659 N N 3.218 122.137 118.700 0.364 0.000 3.116 659 N HA 0.185 5.001 4.740 0.126 0.000 0.244 659 N C -2.214 173.361 175.510 0.107 0.000 1.485 659 N CA 0.303 53.476 53.050 0.205 0.000 0.884 659 N CB 3.328 41.924 38.487 0.182 0.000 1.415 659 N HN -0.369 8.324 8.380 0.523 0.000 0.524 660 A N -1.872 120.933 122.820 -0.025 0.000 2.622 660 A HA 0.207 4.483 4.320 -0.075 0.000 0.283 660 A C -1.525 175.994 177.584 -0.109 0.000 0.998 660 A CA -0.420 51.580 52.037 -0.061 0.000 0.985 660 A CB 1.090 20.088 19.000 -0.003 0.000 1.236 660 A HN 0.477 8.612 8.150 -0.025 0.000 0.559 661 K N 1.073 121.389 120.400 -0.140 0.000 2.245 661 K HA -0.082 4.206 4.320 -0.053 0.000 0.281 661 K C -1.218 175.312 176.600 -0.117 0.000 1.079 661 K CA -0.778 55.450 56.287 -0.098 0.000 1.000 661 K CB -1.764 30.692 32.500 -0.073 0.000 1.038 661 K HN -0.086 8.062 8.250 -0.171 0.000 0.430 662 L N 5.678 126.848 121.223 -0.088 0.000 2.305 662 L HA 0.192 4.564 4.340 -0.123 -0.106 0.281 662 L C -0.527 176.329 176.870 -0.023 0.000 1.085 662 L CA -0.284 54.498 54.840 -0.097 0.000 0.813 662 L CB 1.277 43.251 42.059 -0.142 0.000 1.157 662 L HN -0.264 7.925 8.230 -0.067 0.000 0.436 663 S N 2.192 117.889 115.700 -0.006 0.000 2.513 663 S HA 0.796 5.547 4.470 0.098 -0.222 0.299 663 S C -1.539 173.121 174.600 0.100 0.000 1.087 663 S CA -1.467 56.778 58.200 0.074 0.000 1.012 663 S CB 2.744 66.001 63.200 0.095 0.000 1.044 663 S HN 1.013 9.192 8.310 -0.039 0.108 0.485 664 Y N 6.173 126.494 120.300 0.035 0.000 2.334 664 Y HA 0.174 4.742 4.550 0.030 0.000 0.336 664 Y C -2.427 173.515 175.900 0.070 0.000 0.960 664 Y CA -1.483 56.639 58.100 0.036 0.000 1.164 664 Y CB 2.892 41.362 38.460 0.017 0.000 1.155 664 Y HN 0.982 9.278 8.280 0.241 0.128 0.478 665 Y N 9.456 129.877 120.300 0.201 0.000 2.361 665 Y HA 0.682 5.510 4.550 0.074 -0.233 0.332 665 Y C -0.798 175.224 175.900 0.205 0.000 1.101 665 Y CA -2.753 55.422 58.100 0.125 0.000 1.137 665 Y CB 3.836 42.316 38.460 0.032 0.000 1.207 665 Y HN 0.846 9.268 8.280 0.235 0.000 0.463 666 D N 5.892 126.066 120.400 -0.376 0.000 2.502 666 D HA -0.256 4.390 4.640 0.009 0.000 0.249 666 D C 0.361 176.663 176.300 0.002 0.000 1.188 666 D CA 2.455 56.350 54.000 -0.174 0.000 0.890 666 D CB 0.339 40.940 40.800 -0.333 0.000 1.140 666 D HN -0.056 7.830 8.370 -0.807 0.000 0.505 667 G N 5.648 114.537 108.800 0.148 0.000 2.611 667 G HA2 -0.318 3.710 3.960 0.112 0.000 0.208 667 G HA3 -0.318 3.719 3.960 0.127 0.000 0.208 667 G C -1.129 173.826 174.900 0.092 0.000 1.201 667 G CA -0.123 45.056 45.100 0.131 0.000 0.739 667 G HN 0.153 8.585 8.290 0.236 0.000 0.528 668 M N -0.544 119.100 119.600 0.073 0.000 2.618 668 M HA 0.300 4.666 4.480 -0.190 0.000 0.281 668 M C -2.151 173.993 176.300 -0.260 0.000 1.267 668 M CA -1.235 54.005 55.300 -0.100 0.000 0.845 668 M CB 4.204 36.794 32.600 -0.017 0.000 1.732 668 M HN -0.491 7.858 8.290 0.197 0.059 0.461 669 I N 0.754 121.094 120.570 -0.384 0.000 2.396 669 I HA 0.280 4.280 4.170 -0.462 -0.107 0.292 669 I C -0.997 175.124 176.117 0.007 0.000 0.999 669 I CA -0.727 60.325 61.300 -0.413 0.000 1.310 669 I CB 0.483 38.055 38.000 -0.714 0.000 1.404 669 I HN 0.109 8.133 8.210 -0.311 0.000 0.496 670 Q N 4.301 124.115 119.800 0.024 0.000 2.372 670 Q HA 1.099 5.891 4.340 0.277 -0.285 0.273 670 Q C -1.797 174.261 176.000 0.097 0.000 1.078 670 Q CA -2.036 53.846 55.803 0.132 0.000 0.806 670 Q CB 4.836 33.596 28.738 0.037 0.000 1.332 670 Q HN 1.071 9.196 8.270 -0.048 0.117 0.435 671 L N 4.153 125.472 121.223 0.160 0.000 2.333 671 L HA 0.745 5.220 4.340 -0.056 -0.169 0.280 671 L C -1.746 175.097 176.870 -0.045 0.000 1.004 671 L CA -1.592 53.256 54.840 0.014 0.000 0.820 671 L CB 3.641 45.730 42.059 0.051 0.000 1.247 671 L HN 0.766 9.026 8.230 0.227 0.107 0.416 672 T N 9.088 123.574 114.554 -0.113 0.000 2.771 672 T HA 0.408 4.918 4.350 0.031 -0.141 0.281 672 T C -1.107 173.493 174.700 -0.167 0.000 0.982 672 T CA -0.060 62.007 62.100 -0.056 0.000 0.978 672 T CB 1.262 70.131 68.868 0.002 0.000 0.930 672 T HN -0.226 7.935 8.240 -0.133 0.000 0.447 673 Y N 5.753 126.102 120.300 0.082 0.000 2.480 673 Y HA -0.052 4.533 4.550 0.059 0.000 0.323 673 Y C 0.198 176.136 175.900 0.065 0.000 1.267 673 Y CA 1.153 59.295 58.100 0.069 0.000 1.336 673 Y CB 1.411 39.912 38.460 0.068 0.000 1.361 673 Y HN -0.004 8.399 8.280 0.205 0.000 0.518 674 R N -0.178 120.497 120.500 0.291 0.000 2.747 674 R HA -0.021 4.396 4.340 0.128 0.000 0.278 674 R C 1.612 177.991 176.300 0.132 0.000 1.153 674 R CA -0.941 55.258 56.100 0.165 0.000 1.206 674 R CB 0.176 30.559 30.300 0.139 0.000 1.161 674 R HN -0.046 8.480 8.270 0.428 0.000 0.589 675 D N -1.640 118.816 120.400 0.093 0.000 2.133 675 D HA -0.353 4.334 4.640 0.078 0.000 0.195 675 D C 1.118 177.454 176.300 0.059 0.000 0.997 675 D CA 2.913 56.957 54.000 0.073 0.000 0.840 675 D CB 0.040 40.875 40.800 0.059 0.000 0.947 675 D HN 0.239 8.659 8.370 0.085 0.000 0.452 676 G N 2.622 111.455 108.800 0.054 0.000 2.686 676 G HA2 -0.369 3.608 3.960 0.029 0.000 0.329 676 G HA3 -0.369 3.671 3.960 0.032 -0.061 0.329 676 G C -0.767 174.150 174.900 0.028 0.000 1.187 676 G CA 0.855 45.976 45.100 0.035 0.000 0.965 676 G HN 0.054 8.367 8.290 0.061 0.014 0.549 677 T N 4.109 118.675 114.554 0.020 0.000 2.890 677 T HA 0.529 4.897 4.350 0.030 0.000 0.295 677 T C -2.205 172.478 174.700 -0.029 0.000 0.993 677 T CA -1.594 60.519 62.100 0.021 0.000 0.979 677 T CB 1.775 70.677 68.868 0.057 0.000 0.967 677 T HN -0.149 8.098 8.240 0.012 0.000 0.441 678 P HA 0.293 4.827 4.420 -0.097 -0.172 0.277 678 P C -0.486 176.804 177.300 -0.017 0.000 1.240 678 P CA -0.706 62.380 63.100 -0.023 0.000 0.798 678 P CB 0.775 32.510 31.700 0.059 0.000 0.979 679 Y N 2.690 123.027 120.300 0.061 0.000 2.122 679 Y HA -0.371 4.197 4.550 0.030 0.000 0.249 679 Y C 0.090 176.018 175.900 0.047 0.000 1.070 679 Y CA 2.723 60.845 58.100 0.036 0.000 1.059 679 Y CB 0.443 38.904 38.460 0.002 0.000 0.988 679 Y HN 0.427 8.752 8.280 0.076 0.000 0.480 680 N N -5.666 113.180 118.700 0.244 0.000 3.409 680 N HA -0.083 4.727 4.740 0.118 0.000 0.152 680 N C -1.876 173.692 175.510 0.097 0.000 1.074 680 N CA 0.086 53.220 53.050 0.139 0.000 2.735 680 N CB -0.826 37.735 38.487 0.124 0.000 1.246 680 N HN 0.153 8.712 8.380 0.298 0.000 0.773 681 N N 0.588 119.350 118.700 0.103 0.000 2.483 681 N HA 0.194 4.953 4.740 0.031 0.000 0.285 681 N C 0.393 175.932 175.510 0.049 0.000 1.210 681 N CA -1.464 51.617 53.050 0.052 0.000 0.931 681 N CB 1.185 39.684 38.487 0.020 0.000 1.220 681 N HN -0.577 7.889 8.380 0.144 0.000 0.542 682 E N -0.073 120.144 120.200 0.028 0.000 2.204 682 E HA -0.172 4.196 4.350 0.030 0.000 0.194 682 E C 0.897 177.515 176.600 0.031 0.000 0.989 682 E CA 2.068 58.484 56.400 0.026 0.000 0.824 682 E CB -0.378 29.331 29.700 0.014 0.000 0.756 682 E HN 0.417 8.785 8.360 0.015 0.000 0.477 683 K N -3.007 117.414 120.400 0.034 0.000 2.366 683 K HA -0.122 4.217 4.320 0.031 0.000 0.198 683 K C -0.300 176.334 176.600 0.057 0.000 1.044 683 K CA -0.150 56.160 56.287 0.039 0.000 0.973 683 K CB 0.316 32.837 32.500 0.034 0.000 0.767 683 K HN -0.402 7.838 8.250 0.029 0.027 0.475 684 R N -1.596 118.948 120.500 0.074 0.000 3.322 684 R HA -0.286 4.110 4.340 0.093 0.000 0.266 684 R C -0.952 175.410 176.300 0.103 0.000 1.072 684 R CA 0.474 56.624 56.100 0.083 0.000 0.715 684 R CB -2.481 27.855 30.300 0.060 0.000 1.199 684 R HN -0.422 7.820 8.270 0.074 0.072 0.421 685 T N 2.689 117.334 114.554 0.152 0.000 2.752 685 T HA 0.289 4.719 4.350 0.132 0.000 0.295 685 T C -1.925 172.888 174.700 0.187 0.000 0.923 685 T CA -0.744 61.469 62.100 0.188 0.000 1.112 685 T CB 0.477 69.488 68.868 0.237 0.000 0.884 685 T HN 0.216 8.971 8.240 0.169 -0.413 0.525 686 P HA 0.048 4.557 4.420 0.007 -0.085 0.271 686 P C -1.224 176.084 177.300 0.013 0.000 1.220 686 P CA -0.283 62.845 63.100 0.046 0.000 0.768 686 P CB 0.524 32.266 31.700 0.069 0.000 0.848 687 R N 2.761 123.173 120.500 -0.147 0.000 2.296 687 R HA 0.013 4.486 4.340 -0.031 -0.151 0.323 687 R C -0.429 175.939 176.300 0.113 0.000 1.067 687 R CA 0.454 56.496 56.100 -0.096 0.000 0.946 687 R CB 0.352 30.517 30.300 -0.225 0.000 0.991 687 R HN 0.149 8.186 8.270 -0.182 0.124 0.448 688 A N 5.432 128.403 122.820 0.251 0.000 2.435 688 A HA 0.843 5.372 4.320 0.199 -0.090 0.296 688 A C -1.881 175.920 177.584 0.361 0.000 1.147 688 A CA -1.954 50.234 52.037 0.252 0.000 0.775 688 A CB 4.230 23.355 19.000 0.209 0.000 1.340 688 A HN -0.138 8.207 8.150 0.325 0.000 0.427 689 T N 1.629 116.393 114.554 0.350 0.000 2.797 689 T HA 0.569 5.389 4.350 0.523 -0.156 0.279 689 T C -1.843 173.072 174.700 0.359 0.000 0.991 689 T CA -0.558 61.794 62.100 0.420 0.000 0.979 689 T CB 1.721 70.805 68.868 0.358 0.000 0.943 689 T HN -0.007 8.438 8.240 0.341 0.000 0.444 690 L N 7.783 129.204 121.223 0.330 0.000 2.343 690 L HA 0.939 5.648 4.340 0.168 -0.268 0.278 690 L C -2.503 174.495 176.870 0.213 0.000 0.996 690 L CA -1.916 53.047 54.840 0.205 0.000 0.831 690 L CB 3.053 45.183 42.059 0.118 0.000 1.232 690 L HN 1.179 9.535 8.230 0.403 0.116 0.413 691 I N 7.789 128.448 120.570 0.148 0.000 2.321 691 I HA 0.339 4.732 4.170 0.115 -0.155 0.291 691 I C -0.775 175.298 176.117 -0.075 0.000 0.998 691 I CA -0.703 60.608 61.300 0.019 0.000 1.227 691 I CB 1.588 39.511 38.000 -0.127 0.000 1.368 691 I HN 0.835 9.130 8.210 0.142 0.000 0.466 692 T N 9.528 124.006 114.554 -0.126 0.000 2.756 692 T HA 0.470 4.996 4.350 0.050 -0.146 0.290 692 T C -0.744 173.850 174.700 -0.176 0.000 0.985 692 T CA -0.471 61.584 62.100 -0.075 0.000 0.955 692 T CB 0.820 69.638 68.868 -0.084 0.000 0.930 692 T HN 1.143 9.211 8.240 -0.099 0.114 0.451 693 F N 7.355 127.227 119.950 -0.128 0.000 2.411 693 F HA 0.385 5.053 4.527 -0.033 -0.160 0.350 693 F C -0.722 174.971 175.800 -0.179 0.000 1.114 693 F CA -0.409 57.504 58.000 -0.144 0.000 1.135 693 F CB 0.832 39.678 39.000 -0.258 0.000 1.120 693 F HN 1.176 9.583 8.300 0.367 0.113 0.495 694 L N 1.907 123.108 121.223 -0.036 0.000 2.334 694 L HA 0.420 4.722 4.340 -0.064 0.000 0.273 694 L C -1.260 175.624 176.870 0.024 0.000 1.013 694 L CA -1.700 53.090 54.840 -0.084 0.000 0.816 694 L CB 4.094 45.979 42.059 -0.290 0.000 1.278 694 L HN 1.019 9.112 8.230 -0.040 0.113 0.431 695 c N 3.392 122.011 118.600 0.032 0.000 2.627 695 c HA -0.033 4.561 4.570 0.039 0.000 0.404 695 c C -0.705 173.476 174.090 0.152 0.000 1.340 695 c CA -0.497 55.867 56.329 0.059 0.000 1.758 695 c CB -1.518 41.003 42.510 0.018 0.000 2.501 695 c HN 0.343 8.578 8.230 0.008 0.000 0.588 696 D N 9.092 129.596 120.400 0.173 0.000 2.549 696 D HA 0.177 4.917 4.640 0.168 0.000 0.251 696 D C -0.866 175.501 176.300 0.112 0.000 1.153 696 D CA -0.552 53.559 54.000 0.185 0.000 0.861 696 D CB 2.088 43.055 40.800 0.278 0.000 1.207 696 D HN -0.135 8.325 8.370 0.149 0.000 0.543 697 R N 4.272 124.817 120.500 0.075 0.000 2.091 697 R HA -0.316 4.046 4.340 0.036 0.000 0.238 697 R C -0.909 175.414 176.300 0.038 0.000 1.136 697 R CA 2.486 58.613 56.100 0.044 0.000 0.959 697 R CB 0.312 30.632 30.300 0.032 0.000 0.856 697 R HN 0.398 8.712 8.270 0.074 0.000 0.437 698 D N -6.004 114.427 120.400 0.052 0.000 2.613 698 D HA 0.103 4.767 4.640 0.040 0.000 0.230 698 D C -1.485 174.864 176.300 0.081 0.000 1.365 698 D CA 0.253 54.283 54.000 0.051 0.000 0.976 698 D CB 1.873 42.694 40.800 0.034 0.000 1.415 698 D HN -0.481 7.925 8.370 0.059 0.000 0.589 699 A N 2.985 125.873 122.820 0.113 0.000 1.791 699 A HA 0.076 4.484 4.320 0.147 0.000 0.177 699 A C -1.126 176.568 177.584 0.183 0.000 1.851 699 A CA 0.741 52.877 52.037 0.165 0.000 1.130 699 A CB 1.203 20.339 19.000 0.226 0.000 0.958 699 A HN 0.286 8.496 8.150 0.100 0.000 0.637 700 G N -1.792 107.133 108.800 0.208 0.000 2.553 700 G HA2 -0.116 3.958 3.960 0.190 0.000 0.106 700 G HA3 -0.116 3.959 3.960 0.192 0.000 0.106 700 G C -0.847 174.272 174.900 0.364 0.000 1.126 700 G CA -0.014 45.221 45.100 0.224 0.000 1.075 700 G HN -0.700 7.728 8.290 0.230 0.000 0.472 701 V N 2.148 122.240 119.914 0.298 0.000 2.591 701 V HA 0.037 4.440 4.120 0.472 0.000 0.249 701 V C 0.007 176.359 176.094 0.430 0.000 1.053 701 V CA 1.927 64.430 62.300 0.339 0.000 1.068 701 V CB -0.168 31.777 31.823 0.202 0.000 0.689 701 V HN 0.225 8.518 8.190 0.171 0.000 0.462 702 G N -3.403 105.539 108.800 0.237 0.000 2.576 702 G HA2 -0.162 4.119 3.960 0.272 0.000 0.686 702 G HA3 -0.162 4.216 3.960 0.719 0.013 0.686 702 G C -1.867 172.809 174.900 -0.373 0.000 1.242 702 G CA -0.670 44.571 45.100 0.234 0.000 0.819 702 G HN -0.628 7.677 8.290 0.046 0.012 0.655 703 F N 1.112 120.886 119.950 -0.295 0.000 2.477 703 F HA 0.390 4.645 4.527 -0.454 0.000 0.335 703 F C -2.031 173.337 175.800 -0.720 0.000 1.130 703 F CA -3.091 54.647 58.000 -0.437 0.000 0.948 703 F CB 3.315 42.244 39.000 -0.118 0.000 1.154 703 F HN -0.500 7.852 8.300 0.086 0.000 0.439 704 P HA 0.616 4.985 4.420 -0.469 -0.231 0.282 704 P C -1.338 175.926 177.300 -0.060 0.000 1.249 704 P CA -1.129 61.635 63.100 -0.559 0.000 0.806 704 P CB 1.040 32.287 31.700 -0.756 0.000 0.984 705 E N 2.364 122.615 120.200 0.085 0.000 2.272 705 E HA 0.303 4.761 4.350 0.180 0.000 0.269 705 E C -1.729 174.971 176.600 0.165 0.000 0.877 705 E CA -2.119 54.373 56.400 0.154 0.000 0.755 705 E CB 3.826 33.599 29.700 0.121 0.000 1.192 705 E HN 0.772 9.051 8.360 0.050 0.112 0.422 706 Y N 8.029 128.310 120.300 -0.031 0.000 2.436 706 Y HA 0.028 3.995 4.550 -0.971 0.000 0.336 706 Y C -0.727 174.953 175.900 -0.367 0.000 1.049 706 Y CA 0.529 58.337 58.100 -0.487 0.000 1.294 706 Y CB 0.309 38.407 38.460 -0.603 0.000 1.179 706 Y HN 0.614 9.047 8.280 0.256 0.000 0.520 707 Q N 7.556 126.801 119.800 -0.926 0.000 2.363 707 Q HA 0.184 4.201 4.340 -0.537 0.000 0.192 707 Q C -0.813 174.606 176.000 -0.967 0.000 0.994 707 Q CA 0.858 56.227 55.803 -0.724 0.000 0.848 707 Q CB 1.916 30.411 28.738 -0.405 0.000 0.987 707 Q HN 0.428 8.127 8.270 -0.951 0.000 0.559 708 E N -2.291 117.394 120.200 -0.857 0.000 2.294 708 E HA 0.177 4.119 4.350 -0.680 0.000 0.272 708 E C -1.834 174.481 176.600 -0.476 0.000 0.896 708 E CA -1.157 54.866 56.400 -0.627 0.000 0.802 708 E CB 1.938 31.420 29.700 -0.364 0.000 1.267 708 E HN -0.495 7.426 8.360 -0.732 0.000 0.406 709 E N 6.661 126.630 120.200 -0.385 0.000 2.229 709 E HA 0.064 4.391 4.350 -0.367 -0.197 0.283 709 E C -1.335 175.091 176.600 -0.290 0.000 1.030 709 E CA -0.029 56.142 56.400 -0.382 0.000 0.836 709 E CB 0.730 30.025 29.700 -0.675 0.000 1.068 709 E HN 0.067 8.201 8.360 -0.376 0.000 0.401 710 D N 6.148 126.401 120.400 -0.245 0.000 1.769 710 D HA 0.035 4.557 4.640 -0.197 0.000 0.521 710 D C -0.340 175.867 176.300 -0.154 0.000 0.976 710 D CA 1.699 55.584 54.000 -0.190 0.000 1.053 710 D CB 1.180 41.880 40.800 -0.168 0.000 1.746 710 D HN -0.103 8.124 8.370 -0.239 0.000 0.532 711 N N -0.613 118.011 118.700 -0.127 0.000 2.362 711 N HA 0.042 4.735 4.740 -0.078 0.000 0.211 711 N C 0.101 175.585 175.510 -0.043 0.000 1.170 711 N CA 0.266 53.269 53.050 -0.079 0.000 0.828 711 N CB -0.257 38.193 38.487 -0.062 0.000 1.034 711 N HN -0.020 8.276 8.380 -0.139 0.000 0.475 712 S N -4.212 111.449 115.700 -0.066 0.000 2.929 712 S HA -0.441 4.152 4.470 0.000 -0.122 0.271 712 S C -1.601 173.108 174.600 0.182 0.000 1.295 712 S CA 2.279 60.516 58.200 0.063 0.000 1.277 712 S CB -1.381 61.876 63.200 0.095 0.000 1.557 712 S HN -0.044 8.216 8.310 -0.136 -0.031 0.666 713 T N -0.376 114.220 114.554 0.070 0.000 2.876 713 T HA 0.418 5.052 4.350 0.285 -0.113 0.289 713 T C -1.153 173.593 174.700 0.077 0.000 1.014 713 T CA -0.926 61.266 62.100 0.154 0.000 0.986 713 T CB 2.901 71.849 68.868 0.133 0.000 1.021 713 T HN -0.890 7.347 8.240 -0.007 -0.001 0.458 714 Y N 4.720 125.109 120.300 0.149 0.000 2.404 714 Y HA -0.010 4.571 4.550 0.052 0.000 0.344 714 Y C -1.189 174.746 175.900 0.060 0.000 0.995 714 Y CA -0.029 58.137 58.100 0.110 0.000 1.201 714 Y CB 0.046 38.642 38.460 0.227 0.000 1.151 714 Y HN 1.178 9.740 8.280 0.655 0.111 0.517 715 N N 3.558 122.222 118.700 -0.061 0.000 2.419 715 N HA 0.841 5.936 4.740 0.104 -0.292 0.277 715 N C -1.179 174.143 175.510 -0.312 0.000 1.006 715 N CA -0.091 52.906 53.050 -0.089 0.000 0.923 715 N CB 2.230 40.628 38.487 -0.149 0.000 1.140 715 N HN -0.021 8.250 8.380 -0.182 0.000 0.488 716 F N 2.087 122.017 119.950 -0.034 0.000 2.532 716 F HA 0.824 5.475 4.527 -0.075 -0.168 0.321 716 F C -1.039 174.680 175.800 -0.135 0.000 1.089 716 F CA -1.659 56.303 58.000 -0.063 0.000 0.926 716 F CB 4.161 43.153 39.000 -0.013 0.000 1.168 716 F HN 0.814 9.293 8.300 0.299 0.000 0.459 717 R N -0.354 120.144 120.500 -0.004 0.000 2.407 717 R HA 0.898 5.366 4.340 -0.173 -0.232 0.303 717 R C -1.514 174.684 176.300 -0.169 0.000 0.981 717 R CA -1.798 54.206 56.100 -0.160 0.000 0.905 717 R CB 2.720 32.858 30.300 -0.270 0.000 1.099 717 R HN 1.020 9.297 8.270 0.012 0.000 0.459 718 W N 5.451 126.463 121.300 -0.481 0.000 2.475 718 W HA 0.343 5.029 4.660 -0.220 -0.159 0.320 718 W C -2.604 173.732 176.519 -0.304 0.000 1.022 718 W CA -2.371 54.734 57.345 -0.401 0.000 1.240 718 W CB 3.127 32.145 29.460 -0.736 0.000 1.328 718 W HN 1.068 9.005 8.180 -0.238 0.101 0.439 719 Y N 9.176 129.582 120.300 0.176 0.000 2.535 719 Y HA 0.279 5.108 4.550 0.207 -0.155 0.349 719 Y C -1.018 175.089 175.900 0.345 0.000 0.992 719 Y CA -0.110 58.121 58.100 0.217 0.000 1.248 719 Y CB -0.342 38.196 38.460 0.129 0.000 1.124 719 Y HN 0.092 8.461 8.280 0.148 0.000 0.520 720 T N 2.295 117.148 114.554 0.498 0.000 2.933 720 T HA 0.357 4.986 4.350 0.465 0.000 0.305 720 T C -0.079 174.801 174.700 0.299 0.000 1.092 720 T CA -2.523 59.864 62.100 0.479 0.000 1.008 720 T CB 1.553 70.777 68.868 0.594 0.000 1.102 720 T HN -0.076 8.397 8.240 0.388 0.000 0.469 721 S N 7.446 123.291 115.700 0.241 0.000 2.453 721 S HA -0.006 4.704 4.470 0.078 -0.193 0.231 721 S C 1.770 176.382 174.600 0.020 0.000 1.005 721 S CA 1.604 59.848 58.200 0.074 0.000 0.949 721 S CB 0.152 63.336 63.200 -0.026 0.000 0.774 721 S HN 0.730 9.219 8.310 0.297 0.000 0.510 722 Y N -1.674 118.679 120.300 0.087 0.000 2.574 722 Y HA -0.219 4.419 4.550 0.147 0.000 0.294 722 Y C -0.259 175.604 175.900 -0.061 0.000 1.142 722 Y CA 1.720 59.865 58.100 0.076 0.000 1.314 722 Y CB -0.238 38.250 38.460 0.047 0.000 0.991 722 Y HN -0.633 7.895 8.280 0.466 0.031 0.555 723 A N -4.282 118.495 122.820 -0.072 0.000 2.348 723 A HA 0.142 3.958 4.320 -0.840 0.000 0.224 723 A C -0.771 176.456 177.584 -0.595 0.000 1.227 723 A CA -0.408 51.341 52.037 -0.480 0.000 0.885 723 A CB 0.501 19.364 19.000 -0.228 0.000 0.933 723 A HN -0.683 7.328 8.150 0.062 0.175 0.506 724 c N -0.028 118.409 118.600 -0.272 0.000 2.455 724 c HA 0.444 4.891 4.570 -0.206 0.000 0.320 724 c C -2.669 171.451 174.090 0.050 0.000 1.226 724 c CA -3.176 53.072 56.329 -0.135 0.000 1.569 724 c CB 0.648 43.137 42.510 -0.035 0.000 2.200 724 c HN -0.514 7.477 8.230 -0.107 0.176 0.491 725 P HA 0.000 4.304 4.420 -0.193 0.000 0.216 725 P CA 0.000 62.934 63.100 -0.277 0.000 0.800 725 P CB 0.000 31.146 31.700 -0.923 0.000 0.726