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 3rpb_1_A DATA FIRST_RESID 541 DATA SEQUENCE RGKILVSLMY STQQGGLIVG IIRCVHLAAM DANGYSDPFV KLWLKPDMGK DATA SEQUENCE KAKHKTQIKK KTLNPEFNEE FFYDIKHSDL AKKSLDISVW DYDIGKSNDY DATA SEQUENCE IGGCQLGISA KGERLKHWYE CLKNKDKKIE RWHQLQNENH 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 541 R HA 0.000 4.295 4.340 -0.075 0.000 0.208 541 R C 0.000 176.288 176.300 -0.020 0.000 0.893 541 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 541 R CB 0.000 30.241 30.300 -0.099 0.000 0.687 542 G N -0.694 108.107 108.800 0.002 0.000 2.462 542 G HA2 -0.313 3.751 3.960 0.116 0.000 0.685 542 G HA3 -0.313 3.680 3.960 0.096 0.025 0.685 542 G C -2.708 172.257 174.900 0.108 0.000 1.295 542 G CA -0.617 44.531 45.100 0.080 0.000 0.941 542 G HN -0.440 7.832 8.290 -0.031 0.000 0.554 543 K N -1.858 118.654 120.400 0.186 0.000 2.426 543 K HA 0.923 5.506 4.320 0.234 -0.122 0.251 543 K C -2.138 174.750 176.600 0.479 0.000 0.941 543 K CA -1.494 54.968 56.287 0.292 0.000 0.808 543 K CB 4.797 37.465 32.500 0.280 0.000 1.265 543 K HN 0.756 9.000 8.250 0.191 0.121 0.432 544 I N 2.436 123.268 120.570 0.436 0.000 2.436 544 I HA 0.432 4.990 4.170 0.433 -0.128 0.289 544 I C -2.371 173.793 176.117 0.079 0.000 1.010 544 I CA -2.547 58.955 61.300 0.337 0.000 1.098 544 I CB 3.691 41.837 38.000 0.243 0.000 1.266 544 I HN 0.593 9.023 8.210 0.367 0.000 0.434 545 L N 10.121 131.073 121.223 -0.452 0.000 2.369 545 L HA 0.216 4.149 4.340 -0.953 -0.165 0.279 545 L C -2.149 174.551 176.870 -0.283 0.000 1.108 545 L CA -0.467 53.830 54.840 -0.905 0.000 0.852 545 L CB 0.817 41.883 42.059 -1.656 0.000 1.169 545 L HN 1.193 9.071 8.230 -0.379 0.124 0.452 546 V N 8.027 127.879 119.914 -0.103 0.000 2.417 546 V HA 0.454 4.773 4.120 0.090 -0.145 0.291 546 V C -1.095 175.106 176.094 0.178 0.000 1.024 546 V CA -2.003 60.367 62.300 0.117 0.000 0.861 546 V CB 1.691 33.691 31.823 0.295 0.000 0.985 546 V HN 0.700 8.795 8.190 -0.158 0.000 0.436 547 S N 6.594 122.385 115.700 0.153 0.000 2.498 547 S HA 0.435 5.149 4.470 0.185 -0.132 0.324 547 S C -0.631 174.066 174.600 0.162 0.000 1.071 547 S CA -1.236 57.056 58.200 0.153 0.000 1.113 547 S CB 0.718 63.977 63.200 0.098 0.000 0.976 547 S HN 1.116 9.379 8.310 0.142 0.133 0.462 548 L N 5.595 126.893 121.223 0.123 0.000 2.431 548 L HA 0.812 5.403 4.340 0.162 -0.154 0.260 548 L C -0.435 176.483 176.870 0.080 0.000 1.098 548 L CA -1.238 53.658 54.840 0.093 0.000 0.800 548 L CB 2.822 44.868 42.059 -0.021 0.000 1.210 548 L HN 1.137 9.312 8.230 0.113 0.123 0.465 549 M N -2.377 117.288 119.600 0.107 0.000 2.405 549 M HA 0.051 4.655 4.480 0.080 -0.076 0.262 549 M C -2.580 173.829 176.300 0.181 0.000 0.966 549 M CA 0.309 55.676 55.300 0.111 0.000 0.840 549 M CB 3.303 35.956 32.600 0.088 0.000 2.036 549 M HN 0.006 8.380 8.290 0.140 0.000 0.520 550 Y N 4.602 124.931 120.300 0.048 0.000 2.360 550 Y HA 0.136 4.862 4.550 0.163 -0.077 0.337 550 Y C -1.323 174.624 175.900 0.079 0.000 1.039 550 Y CA -0.491 57.665 58.100 0.093 0.000 1.109 550 Y CB 2.811 41.318 38.460 0.078 0.000 1.201 550 Y HN -0.053 8.271 8.280 0.211 0.082 0.458 551 S N 7.724 123.200 115.700 -0.372 0.000 2.665 551 S HA 0.324 4.750 4.470 -0.073 0.000 0.230 551 S C 0.470 174.925 174.600 -0.243 0.000 1.326 551 S CA -2.347 55.732 58.200 -0.201 0.000 1.055 551 S CB -0.545 62.575 63.200 -0.134 0.000 1.178 551 S HN 0.564 8.478 8.310 -0.660 0.000 0.489 552 T N 7.070 121.624 114.554 0.000 0.000 2.737 552 T HA -0.423 4.144 4.350 0.361 0.000 0.269 552 T C 1.351 176.085 174.700 0.057 0.000 1.040 552 T CA 3.952 66.137 62.100 0.141 0.000 1.142 552 T CB -0.092 68.834 68.868 0.096 0.000 0.861 552 T HN 0.168 8.463 8.240 0.091 0.000 0.456 553 Q N -0.124 119.684 119.800 0.014 0.000 2.077 553 Q HA -0.214 4.139 4.340 0.021 0.000 0.206 553 Q C 1.494 177.511 176.000 0.028 0.000 0.989 553 Q CA 2.647 58.457 55.803 0.013 0.000 0.853 553 Q CB -0.710 28.022 28.738 -0.010 0.000 0.907 553 Q HN 0.260 8.518 8.270 -0.000 0.012 0.418 554 Q N -4.568 115.250 119.800 0.031 0.000 2.398 554 Q HA 0.032 4.428 4.340 0.093 0.000 0.204 554 Q C 0.909 176.982 176.000 0.122 0.000 0.932 554 Q CA -0.541 55.329 55.803 0.111 0.000 0.916 554 Q CB 0.688 29.558 28.738 0.220 0.000 1.024 554 Q HN -0.523 7.652 8.270 -0.006 0.091 0.504 555 G N 0.285 109.118 108.800 0.055 0.000 2.212 555 G HA2 -0.321 3.802 3.960 0.205 0.000 0.255 555 G HA3 -0.321 3.712 3.960 0.121 0.000 0.255 555 G C -0.978 173.943 174.900 0.035 0.000 1.062 555 G CA 0.363 45.524 45.100 0.102 0.000 0.815 555 G HN 0.151 8.186 8.290 0.009 0.260 0.497 556 G N -3.431 105.186 108.800 -0.305 0.000 2.682 556 G HA2 0.561 4.716 3.960 -0.011 0.000 0.290 556 G HA3 0.561 4.384 3.960 -0.428 -0.120 0.290 556 G C -2.901 171.588 174.900 -0.685 0.000 1.425 556 G CA -0.767 44.136 45.100 -0.329 0.000 0.807 556 G HN -0.632 7.374 8.290 -0.473 0.000 0.482 557 L N -1.264 119.978 121.223 0.032 0.000 2.387 557 L HA 0.384 4.903 4.340 0.299 0.000 0.266 557 L C -2.002 175.129 176.870 0.436 0.000 1.059 557 L CA -1.126 53.920 54.840 0.343 0.000 0.801 557 L CB 3.349 45.718 42.059 0.517 0.000 1.223 557 L HN -0.247 7.953 8.230 0.125 0.105 0.456 558 I N 1.565 122.373 120.570 0.397 0.000 2.478 558 I HA 0.222 4.862 4.170 0.553 -0.139 0.287 558 I C -1.796 174.541 176.117 0.366 0.000 1.042 558 I CA -2.526 59.020 61.300 0.411 0.000 1.067 558 I CB 1.422 39.573 38.000 0.251 0.000 1.233 558 I HN 0.536 8.874 8.210 0.340 0.076 0.431 559 V N 5.744 125.934 119.914 0.459 0.000 2.398 559 V HA 0.196 4.498 4.120 0.304 0.000 0.286 559 V C -0.553 175.784 176.094 0.406 0.000 1.026 559 V CA -1.308 61.227 62.300 0.392 0.000 0.868 559 V CB 1.395 33.453 31.823 0.391 0.000 0.982 559 V HN -0.546 7.882 8.190 0.575 0.107 0.443 560 G N 7.114 116.088 108.800 0.289 0.000 2.588 560 G HA2 0.639 5.007 3.960 0.317 0.000 0.312 560 G HA3 0.639 4.735 3.960 0.192 -0.020 0.312 560 G C -1.717 173.317 174.900 0.223 0.000 1.257 560 G CA -1.150 44.105 45.100 0.259 0.000 0.994 560 G HN 1.125 9.459 8.290 0.243 0.102 0.498 561 I N 7.574 128.309 120.570 0.275 0.000 2.260 561 I HA 0.211 4.468 4.170 0.144 0.000 0.297 561 I C 0.095 176.366 176.117 0.257 0.000 1.143 561 I CA -2.411 59.014 61.300 0.208 0.000 1.271 561 I CB -2.458 35.624 38.000 0.137 0.000 1.461 561 I HN 0.958 9.311 8.210 0.389 0.090 0.530 562 I N 8.545 129.212 120.570 0.162 0.000 2.146 562 I HA -0.298 3.995 4.170 0.138 -0.040 0.231 562 I C -0.175 176.065 176.117 0.204 0.000 1.063 562 I CA 4.135 65.508 61.300 0.121 0.000 1.340 562 I CB 0.136 38.113 38.000 -0.038 0.000 1.100 562 I HN 0.199 8.461 8.210 0.087 0.000 0.403 563 R N -6.217 114.363 120.500 0.134 0.000 2.747 563 R HA 0.270 4.770 4.340 0.146 -0.072 0.272 563 R C -2.223 174.237 176.300 0.267 0.000 1.032 563 R CA -0.761 55.443 56.100 0.173 0.000 0.896 563 R CB 2.340 32.715 30.300 0.125 0.000 1.253 563 R HN -0.665 7.570 8.270 -0.058 0.000 0.461 564 C N -2.527 116.960 119.300 0.311 0.000 2.971 564 C HA 1.114 6.095 4.460 0.634 -0.141 0.310 564 C C -1.365 173.837 174.990 0.353 0.000 1.285 564 C CA -3.126 56.163 59.018 0.452 0.000 1.593 564 C CB 4.560 32.547 27.740 0.412 0.000 2.076 564 C HN 0.230 8.521 8.230 0.102 0.000 0.472 565 V N -5.619 114.472 119.914 0.295 0.000 3.087 565 V HA 0.404 4.626 4.120 0.017 -0.091 0.306 565 V C -1.444 174.699 176.094 0.082 0.000 1.187 565 V CA -1.967 60.369 62.300 0.060 0.000 0.999 565 V CB 3.019 34.742 31.823 -0.166 0.000 1.049 565 V HN 1.018 9.314 8.190 0.369 0.115 0.431 566 H N -0.468 118.569 119.070 -0.057 0.000 2.756 566 H HA -0.478 4.028 4.556 -0.085 0.000 0.315 566 H C -1.338 173.962 175.328 -0.048 0.000 1.210 566 H CA 0.680 56.688 56.048 -0.067 0.000 1.150 566 H CB -1.651 28.067 29.762 -0.072 0.000 1.463 566 H HN 0.782 9.535 8.280 -0.135 -0.554 0.427 567 L N -2.631 118.629 121.223 0.063 0.000 2.418 567 L HA 0.171 4.845 4.340 0.047 -0.306 0.265 567 L C 0.178 177.046 176.870 -0.004 0.000 1.143 567 L CA -0.746 54.114 54.840 0.033 0.000 0.809 567 L CB 1.267 43.349 42.059 0.039 0.000 1.124 567 L HN -0.595 7.548 8.230 0.014 0.096 0.456 568 A N 1.144 123.964 122.820 -0.001 0.000 2.346 568 A HA 0.015 4.331 4.320 -0.006 0.000 0.252 568 A C -1.564 176.028 177.584 0.014 0.000 1.089 568 A CA -0.659 51.377 52.037 -0.001 0.000 0.797 568 A CB 1.206 20.204 19.000 -0.004 0.000 1.047 568 A HN -0.108 8.043 8.150 0.001 0.000 0.494 569 A N 0.131 122.971 122.820 0.033 0.000 2.271 569 A HA 0.192 4.580 4.320 0.080 -0.020 0.317 569 A C -0.486 177.155 177.584 0.095 0.000 1.245 569 A CA -0.615 51.466 52.037 0.074 0.000 0.857 569 A CB 1.477 20.533 19.000 0.094 0.000 1.175 569 A HN 0.122 8.290 8.150 0.030 0.000 0.512 570 M N 2.135 121.807 119.600 0.120 0.000 2.510 570 M HA 0.086 4.633 4.480 0.110 0.000 0.256 570 M C 0.496 176.867 176.300 0.118 0.000 1.132 570 M CA -0.470 54.904 55.300 0.123 0.000 1.105 570 M CB 0.137 32.825 32.600 0.147 0.000 1.375 570 M HN 0.625 8.926 8.290 0.137 0.071 0.477 571 D N 0.078 120.556 120.400 0.130 0.000 2.332 571 D HA 0.220 4.920 4.640 0.100 0.000 0.252 571 D C 0.755 177.116 176.300 0.102 0.000 1.050 571 D CA -0.342 53.727 54.000 0.115 0.000 0.970 571 D CB 2.406 43.282 40.800 0.127 0.000 1.141 571 D HN -0.359 8.067 8.370 0.150 0.035 0.485 572 A N 0.918 123.785 122.820 0.079 0.000 2.216 572 A HA -0.169 4.190 4.320 0.066 0.000 0.214 572 A C 0.262 177.887 177.584 0.068 0.000 1.160 572 A CA 2.074 54.150 52.037 0.066 0.000 0.725 572 A CB -0.264 18.765 19.000 0.049 0.000 0.784 572 A HN 0.445 8.638 8.150 0.073 0.000 0.472 573 N N -2.629 116.119 118.700 0.080 0.000 2.463 573 N HA -0.067 4.698 4.740 0.042 0.000 0.181 573 N C 0.598 176.184 175.510 0.127 0.000 1.078 573 N CA 0.130 53.220 53.050 0.066 0.000 0.902 573 N CB 0.199 38.702 38.487 0.027 0.000 0.970 573 N HN -0.272 8.078 8.380 0.091 0.085 0.451 574 G N -2.840 106.067 108.800 0.178 0.000 2.141 574 G HA2 -0.382 3.673 3.960 0.158 0.000 0.231 574 G HA3 -0.382 3.718 3.960 0.234 0.000 0.231 574 G C -1.301 173.834 174.900 0.392 0.000 0.984 574 G CA 0.306 45.546 45.100 0.234 0.000 0.660 574 G HN -0.303 7.911 8.290 0.148 0.165 0.525 575 Y N -2.336 117.999 120.300 0.058 0.000 2.914 575 Y HA 0.303 4.892 4.550 0.065 0.000 0.315 575 Y C -1.838 174.114 175.900 0.087 0.000 1.345 575 Y CA -1.643 56.498 58.100 0.068 0.000 1.121 575 Y CB 3.773 42.270 38.460 0.062 0.000 1.363 575 Y HN -0.834 7.609 8.280 0.337 0.040 0.566 576 S N -3.215 112.623 115.700 0.230 0.000 2.672 576 S HA 0.215 4.810 4.470 0.208 0.000 0.271 576 S C -2.155 172.586 174.600 0.236 0.000 1.171 576 S CA -0.284 58.036 58.200 0.199 0.000 0.817 576 S CB 2.662 65.947 63.200 0.142 0.000 1.150 576 S HN 0.216 8.672 8.310 0.244 0.000 0.478 577 D N 0.933 121.501 120.400 0.280 0.000 2.886 577 D HA 0.839 5.830 4.640 0.276 -0.185 0.355 577 D C -1.964 174.610 176.300 0.456 0.000 1.274 577 D CA -2.083 52.120 54.000 0.338 0.000 0.836 577 D CB 1.048 42.087 40.800 0.398 0.000 1.109 577 D HN 0.191 9.031 8.370 0.283 -0.300 0.488 578 P HA 0.538 5.352 4.420 0.412 -0.147 0.271 578 P C -1.146 176.546 177.300 0.653 0.000 1.216 578 P CA -0.257 63.104 63.100 0.435 0.000 0.776 578 P CB 0.345 32.221 31.700 0.293 0.000 0.881 579 F N -0.781 119.426 119.950 0.429 0.000 2.629 579 F HA 0.455 5.371 4.527 0.648 0.000 0.316 579 F C -2.627 173.249 175.800 0.127 0.000 1.081 579 F CA -2.747 55.474 58.000 0.368 0.000 0.954 579 F CB 3.292 42.461 39.000 0.282 0.000 1.337 579 F HN 0.866 9.133 8.300 0.128 0.110 0.474 580 V N 0.286 120.077 119.914 -0.205 0.000 2.459 580 V HA 0.592 4.789 4.120 -0.178 -0.183 0.295 580 V C -0.653 175.411 176.094 -0.050 0.000 1.029 580 V CA -1.079 61.069 62.300 -0.254 0.000 0.874 580 V CB 2.027 33.552 31.823 -0.496 0.000 0.985 580 V HN 0.105 8.118 8.190 -0.294 0.000 0.438 581 K N 7.208 127.607 120.400 -0.001 0.000 2.221 581 K HA 0.533 4.922 4.320 0.065 -0.031 0.258 581 K C -1.892 174.706 176.600 -0.004 0.000 0.944 581 K CA -1.267 55.044 56.287 0.040 0.000 0.823 581 K CB 2.453 34.981 32.500 0.046 0.000 1.113 581 K HN 1.159 9.297 8.250 0.012 0.120 0.431 582 L N 0.864 122.057 121.223 -0.050 0.000 2.365 582 L HA 0.733 5.280 4.340 -0.002 -0.208 0.273 582 L C -0.767 176.161 176.870 0.096 0.000 1.000 582 L CA -1.322 53.505 54.840 -0.022 0.000 0.819 582 L CB 2.734 44.720 42.059 -0.122 0.000 1.284 582 L HN 0.217 8.301 8.230 -0.054 0.113 0.418 583 W N 4.533 125.793 121.300 -0.067 0.000 3.036 583 W HA 0.355 5.201 4.660 -0.047 -0.214 0.337 583 W C -2.755 173.733 176.519 -0.052 0.000 1.055 583 W CA -1.370 55.944 57.345 -0.051 0.000 1.248 583 W CB 2.695 32.094 29.460 -0.102 0.000 1.335 583 W HN -0.049 8.198 8.180 0.112 0.000 0.446 584 L N 10.039 131.491 121.223 0.382 0.000 2.275 584 L HA 0.485 4.804 4.340 -0.391 -0.213 0.288 584 L C -1.829 175.047 176.870 0.010 0.000 1.046 584 L CA -1.226 53.559 54.840 -0.091 0.000 0.805 584 L CB 2.146 44.014 42.059 -0.318 0.000 1.193 584 L HN -0.438 8.303 8.230 0.853 0.000 0.426 585 K N 5.040 125.264 120.400 -0.292 0.000 2.313 585 K HA 0.507 5.008 4.320 0.132 -0.101 0.235 585 K C -0.990 175.544 176.600 -0.110 0.000 1.035 585 K CA -2.921 53.282 56.287 -0.139 0.000 0.868 585 K CB -0.444 31.834 32.500 -0.369 0.000 1.232 585 K HN -0.368 7.609 8.250 -0.455 0.000 0.459 586 P HA -0.206 4.212 4.420 -0.003 0.000 0.221 586 P C -0.731 176.660 177.300 0.152 0.000 1.145 586 P CA 1.253 64.368 63.100 0.025 0.000 0.795 586 P CB 0.093 31.805 31.700 0.020 0.000 0.775 587 D N -5.685 114.806 120.400 0.151 0.000 10.639 587 D HA -0.279 4.543 4.640 0.217 -0.051 0.349 587 D C -0.644 175.730 176.300 0.124 0.000 3.131 587 D CA 0.612 54.739 54.000 0.213 0.000 2.623 587 D CB -1.057 39.974 40.800 0.386 0.000 1.239 587 D HN -0.426 7.941 8.370 0.089 0.056 0.947 588 M N -1.676 117.983 119.600 0.098 0.000 2.338 588 M HA 0.302 4.814 4.480 0.052 0.000 0.276 588 M C 0.260 176.575 176.300 0.026 0.000 1.057 588 M CA 0.188 55.521 55.300 0.055 0.000 1.079 588 M CB 1.389 34.019 32.600 0.049 0.000 1.547 588 M HN 0.305 8.662 8.290 0.112 0.000 0.549 589 G N -0.927 107.878 108.800 0.010 0.000 2.687 589 G HA2 0.160 4.103 3.960 -0.028 0.000 0.291 589 G HA3 0.160 4.097 3.960 -0.039 0.000 0.291 589 G C -1.396 173.445 174.900 -0.098 0.000 1.420 589 G CA 0.163 45.242 45.100 -0.035 0.000 0.796 589 G HN -0.841 7.502 8.290 0.029 -0.036 0.485 590 K N -1.307 119.015 120.400 -0.130 0.000 2.504 590 K HA 0.091 4.231 4.320 -0.301 0.000 0.199 590 K C -0.327 176.125 176.600 -0.246 0.000 1.028 590 K CA -0.070 56.086 56.287 -0.219 0.000 1.164 590 K CB -0.486 31.911 32.500 -0.171 0.000 0.877 590 K HN 0.374 8.566 8.250 -0.096 0.000 0.508 591 K N -3.258 117.025 120.400 -0.195 0.000 2.438 591 K HA 0.160 4.376 4.320 -0.173 0.000 0.205 591 K C -0.091 176.382 176.600 -0.212 0.000 1.033 591 K CA -0.816 55.374 56.287 -0.161 0.000 1.089 591 K CB -0.112 32.345 32.500 -0.071 0.000 0.857 591 K HN -0.160 7.886 8.250 -0.154 0.112 0.522 592 A N 0.343 122.987 122.820 -0.292 0.000 2.172 592 A HA -0.145 4.013 4.320 -0.270 0.000 0.216 592 A C -0.420 176.869 177.584 -0.492 0.000 1.154 592 A CA 1.492 53.367 52.037 -0.270 0.000 0.701 592 A CB 0.294 19.327 19.000 0.056 0.000 0.789 592 A HN -0.385 7.512 8.150 -0.315 0.064 0.465 593 K N -3.057 117.020 120.400 -0.538 0.000 2.154 593 K HA 0.458 4.774 4.320 -0.211 -0.122 0.264 593 K C -0.369 176.002 176.600 -0.381 0.000 1.008 593 K CA 0.162 56.210 56.287 -0.397 0.000 0.937 593 K CB 1.146 33.438 32.500 -0.347 0.000 1.002 593 K HN -0.389 7.490 8.250 -0.515 0.062 0.469 594 H N -1.161 117.893 119.070 -0.026 0.000 2.943 594 H HA 0.234 4.824 4.556 0.057 0.000 0.323 594 H C -1.835 173.523 175.328 0.049 0.000 1.296 594 H CA -1.329 54.726 56.048 0.010 0.000 1.155 594 H CB 3.989 33.700 29.762 -0.085 0.000 1.882 594 H HN 0.169 8.393 8.280 -0.071 0.014 0.553 595 K N 0.376 120.973 120.400 0.328 0.000 2.606 595 K HA 0.299 4.933 4.320 0.293 -0.137 0.259 595 K C -1.011 175.812 176.600 0.371 0.000 1.001 595 K CA -1.215 55.269 56.287 0.329 0.000 0.881 595 K CB 2.466 35.156 32.500 0.317 0.000 1.288 595 K HN 0.073 8.591 8.250 0.446 0.000 0.452 596 T N 2.025 116.778 114.554 0.333 0.000 2.788 596 T HA 0.049 4.619 4.350 0.365 0.000 0.287 596 T C 0.258 175.127 174.700 0.281 0.000 1.007 596 T CA -1.012 61.264 62.100 0.292 0.000 1.005 596 T CB 1.533 70.435 68.868 0.057 0.000 1.012 596 T HN 0.917 9.161 8.240 0.226 0.131 0.530 597 Q N -0.312 119.652 119.800 0.272 0.000 2.352 597 Q HA -0.279 4.119 4.340 0.096 0.000 0.326 597 Q C -0.586 175.595 176.000 0.302 0.000 1.135 597 Q CA 1.168 57.099 55.803 0.212 0.000 1.000 597 Q CB 0.290 29.139 28.738 0.184 0.000 1.237 597 Q HN 0.140 8.564 8.270 0.257 0.000 0.409 598 I N 0.370 120.990 120.570 0.083 0.000 2.396 598 I HA -0.152 4.196 4.170 0.296 0.000 0.289 598 I C 0.245 176.431 176.117 0.115 0.000 1.056 598 I CA -0.397 60.939 61.300 0.061 0.000 1.365 598 I CB -1.119 36.623 38.000 -0.431 0.000 1.407 598 I HN 0.050 8.234 8.210 -0.043 0.000 0.509 599 K N 9.445 129.994 120.400 0.248 0.000 2.333 599 K HA 0.070 4.422 4.320 0.052 0.000 0.241 599 K C -0.597 176.089 176.600 0.144 0.000 1.193 599 K CA -2.238 54.121 56.287 0.119 0.000 1.142 599 K CB -2.226 30.277 32.500 0.004 0.000 1.731 599 K HN 0.180 8.690 8.250 0.433 0.000 0.344 600 K N 1.486 121.949 120.400 0.106 0.000 2.380 600 K HA -0.318 4.273 4.320 0.206 -0.147 0.267 600 K C -0.215 176.480 176.600 0.158 0.000 0.990 600 K CA 0.691 57.063 56.287 0.142 0.000 0.946 600 K CB 0.061 32.614 32.500 0.090 0.000 0.937 600 K HN -0.480 7.750 8.250 0.049 0.048 0.491 601 K N -2.051 118.470 120.400 0.202 0.000 4.040 601 K HA -0.384 4.131 4.320 0.301 -0.015 0.279 601 K C -0.930 175.909 176.600 0.398 0.000 0.890 601 K CA 1.010 57.446 56.287 0.249 0.000 0.782 601 K CB -2.453 30.115 32.500 0.114 0.000 1.613 601 K HN 0.718 9.588 8.250 0.213 -0.493 0.440 602 T N -1.442 113.366 114.554 0.424 0.000 3.168 602 T HA 0.047 4.665 4.350 0.447 0.000 0.373 602 T C -1.927 172.746 174.700 -0.045 0.000 1.681 602 T CA -0.101 62.153 62.100 0.256 0.000 1.135 602 T CB 1.068 70.031 68.868 0.158 0.000 1.477 602 T HN 0.310 8.628 8.240 0.327 0.119 0.480 603 L N 0.886 121.931 121.223 -0.297 0.000 2.701 603 L HA 0.286 4.568 4.340 -0.096 0.000 0.238 603 L C -0.952 175.855 176.870 -0.104 0.000 1.106 603 L CA -0.190 54.521 54.840 -0.214 0.000 0.898 603 L CB 0.755 42.604 42.059 -0.351 0.000 1.188 603 L HN 0.157 8.121 8.230 -0.444 0.000 0.508 604 N N -2.748 115.891 118.700 -0.102 0.000 2.642 604 N HA 0.558 5.458 4.740 -0.009 -0.166 0.308 604 N C -2.557 172.929 175.510 -0.039 0.000 1.914 604 N CA -1.512 51.507 53.050 -0.051 0.000 0.893 604 N CB 1.854 40.290 38.487 -0.086 0.000 1.322 604 N HN -0.668 7.641 8.380 -0.119 0.000 0.490 605 P HA 0.132 4.498 4.420 -0.089 0.000 0.302 605 P C -1.878 175.285 177.300 -0.228 0.000 1.307 605 P CA -0.394 62.608 63.100 -0.164 0.000 0.754 605 P CB 1.450 32.995 31.700 -0.259 0.000 1.298 606 E N -2.233 117.805 120.200 -0.270 0.000 2.265 606 E HA 0.155 4.412 4.350 -0.155 0.000 0.262 606 E C -0.716 175.760 176.600 -0.206 0.000 0.889 606 E CA -0.925 55.363 56.400 -0.186 0.000 0.789 606 E CB 1.750 31.431 29.700 -0.032 0.000 1.221 606 E HN -0.019 8.195 8.360 -0.242 0.000 0.414 607 F N 6.089 126.097 119.950 0.096 0.000 2.074 607 F HA -0.187 4.402 4.527 0.103 0.000 0.290 607 F C 0.696 176.544 175.800 0.079 0.000 1.118 607 F CA 1.729 59.792 58.000 0.104 0.000 1.199 607 F CB 0.673 39.759 39.000 0.144 0.000 1.012 607 F HN 0.531 8.731 8.300 -0.034 0.080 0.472 608 N N -2.269 116.599 118.700 0.280 0.000 2.738 608 N HA -0.355 4.463 4.740 0.144 0.008 0.249 608 N C -1.694 173.902 175.510 0.143 0.000 1.047 608 N CA 1.180 54.327 53.050 0.162 0.000 0.707 608 N CB -0.125 38.421 38.487 0.098 0.000 0.937 608 N HN 0.281 8.634 8.380 0.333 0.226 0.545 609 E N -0.496 119.820 120.200 0.193 0.000 2.166 609 E HA 0.265 4.624 4.350 0.015 0.000 0.275 609 E C -1.586 175.079 176.600 0.108 0.000 0.941 609 E CA -1.509 54.950 56.400 0.098 0.000 0.784 609 E CB 2.640 32.419 29.700 0.131 0.000 1.115 609 E HN 0.085 8.488 8.360 0.271 0.120 0.399 610 E N 4.152 124.334 120.200 -0.030 0.000 2.092 610 E HA 0.223 4.796 4.350 0.180 -0.115 0.271 610 E C -0.924 175.640 176.600 -0.061 0.000 0.919 610 E CA -0.645 55.779 56.400 0.040 0.000 0.760 610 E CB 1.237 30.943 29.700 0.010 0.000 1.106 610 E HN 0.403 8.700 8.360 -0.106 0.000 0.408 611 F N 5.965 125.990 119.950 0.125 0.000 2.410 611 F HA 0.090 4.652 4.527 0.058 0.000 0.324 611 F C -1.131 174.840 175.800 0.284 0.000 1.093 611 F CA -0.073 58.016 58.000 0.149 0.000 1.028 611 F CB 2.502 41.625 39.000 0.206 0.000 1.309 611 F HN 0.845 9.335 8.300 0.537 0.132 0.499 612 F N 0.745 120.851 119.950 0.260 0.000 2.617 612 F HA 0.287 5.105 4.527 0.221 -0.158 0.325 612 F C -2.268 173.637 175.800 0.175 0.000 1.179 612 F CA -1.608 56.501 58.000 0.182 0.000 0.965 612 F CB 3.055 42.087 39.000 0.053 0.000 1.232 612 F HN 0.108 8.682 8.300 0.457 0.000 0.461 613 Y N 5.674 125.949 120.300 -0.042 0.000 2.419 613 Y HA 0.117 4.673 4.550 0.010 0.000 0.328 613 Y C -0.577 175.079 175.900 -0.406 0.000 1.162 613 Y CA -0.461 57.582 58.100 -0.095 0.000 1.174 613 Y CB 3.510 42.037 38.460 0.112 0.000 1.228 613 Y HN 0.969 9.356 8.280 0.408 0.138 0.473 614 D N 2.535 122.875 120.400 -0.100 0.000 2.622 614 D HA 0.147 4.609 4.640 -0.297 0.000 0.262 614 D C -1.718 174.616 176.300 0.058 0.000 1.189 614 D CA -0.609 53.309 54.000 -0.137 0.000 0.985 614 D CB -0.163 40.556 40.800 -0.136 0.000 0.994 614 D HN 0.209 8.584 8.370 0.008 0.000 0.513 615 I N -1.034 119.628 120.570 0.155 0.000 2.647 615 I HA 0.237 4.496 4.170 0.147 0.000 0.295 615 I C -1.832 174.457 176.117 0.287 0.000 1.078 615 I CA -2.016 59.408 61.300 0.207 0.000 1.048 615 I CB 3.869 42.006 38.000 0.229 0.000 1.239 615 I HN -0.760 7.546 8.210 0.159 0.000 0.421 616 K N 7.702 128.218 120.400 0.193 0.000 2.368 616 K HA 0.044 4.545 4.320 0.301 0.000 0.282 616 K C 1.468 178.132 176.600 0.107 0.000 1.035 616 K CA -1.014 55.394 56.287 0.200 0.000 0.973 616 K CB -1.018 31.549 32.500 0.112 0.000 0.957 616 K HN 0.391 8.722 8.250 0.135 0.000 0.474 617 H N 6.124 125.159 119.070 -0.059 0.000 2.362 617 H HA -0.442 3.520 4.556 -0.991 0.000 0.294 617 H C 1.094 176.261 175.328 -0.268 0.000 1.113 617 H CA 4.812 60.554 56.048 -0.510 0.000 1.253 617 H CB 0.461 29.938 29.762 -0.476 0.000 1.363 617 H HN 0.153 8.660 8.280 0.379 0.000 0.494 618 S N -2.458 113.173 115.700 -0.116 0.000 2.440 618 S HA -0.321 4.031 4.470 -0.196 0.000 0.238 618 S C 0.854 175.365 174.600 -0.149 0.000 1.010 618 S CA 2.542 60.661 58.200 -0.134 0.000 0.972 618 S CB -0.457 62.725 63.200 -0.029 0.000 0.774 618 S HN 0.296 8.614 8.310 0.027 0.008 0.501 619 D N 0.963 121.298 120.400 -0.109 0.000 2.380 619 D HA 0.068 4.665 4.640 -0.072 0.000 0.212 619 D C 1.566 177.823 176.300 -0.072 0.000 1.021 619 D CA 1.651 55.610 54.000 -0.067 0.000 0.884 619 D CB 0.130 40.927 40.800 -0.004 0.000 1.001 619 D HN 0.141 8.268 8.370 -0.080 0.194 0.506 620 L N -0.112 121.037 121.223 -0.123 0.000 2.017 620 L HA -0.545 3.870 4.340 0.126 0.000 0.234 620 L C 1.980 178.897 176.870 0.078 0.000 1.097 620 L CA 3.580 58.386 54.840 -0.058 0.000 0.816 620 L CB -0.622 41.193 42.059 -0.407 0.000 0.914 620 L HN 0.385 8.306 8.230 -0.172 0.206 0.444 621 A N -2.096 120.600 122.820 -0.205 0.000 1.894 621 A HA -0.475 3.751 4.320 -0.155 0.000 0.220 621 A C 2.264 179.887 177.584 0.066 0.000 1.237 621 A CA 3.307 55.247 52.037 -0.161 0.000 0.660 621 A CB -1.189 17.543 19.000 -0.447 0.000 0.835 621 A HN -0.222 7.671 8.150 -0.429 0.000 0.461 622 K N -4.339 116.035 120.400 -0.043 0.000 2.360 622 K HA -0.233 4.051 4.320 -0.060 0.000 0.201 622 K C 0.498 177.066 176.600 -0.053 0.000 1.046 622 K CA 1.513 57.771 56.287 -0.048 0.000 0.945 622 K CB -0.355 32.109 32.500 -0.060 0.000 0.750 622 K HN -0.416 7.776 8.250 -0.098 0.000 0.464 623 K N -2.260 118.143 120.400 0.005 0.000 2.188 623 K HA -0.023 4.382 4.320 -0.120 -0.157 0.246 623 K C -0.406 175.960 176.600 -0.390 0.000 1.026 623 K CA -0.338 55.885 56.287 -0.108 0.000 0.871 623 K CB 0.688 33.201 32.500 0.021 0.000 1.042 623 K HN -0.038 8.053 8.250 0.099 0.219 0.509 624 S N -2.783 112.595 115.700 -0.537 0.000 2.609 624 S HA 0.183 4.184 4.470 -0.919 -0.083 0.250 624 S C -1.033 173.142 174.600 -0.709 0.000 1.112 624 S CA -0.984 56.803 58.200 -0.689 0.000 1.102 624 S CB 1.244 64.154 63.200 -0.483 0.000 1.124 624 S HN -0.130 7.921 8.310 -0.431 0.000 0.460 625 L N 6.944 127.638 121.223 -0.882 0.000 2.361 625 L HA 0.088 4.204 4.340 -0.562 -0.114 0.278 625 L C -2.163 174.433 176.870 -0.456 0.000 1.113 625 L CA 0.061 54.520 54.840 -0.635 0.000 0.849 625 L CB 1.614 43.313 42.059 -0.601 0.000 1.155 625 L HN 1.281 8.658 8.230 -1.262 0.096 0.452 626 D N 8.626 128.813 120.400 -0.354 0.000 2.467 626 D HA 0.302 4.927 4.640 -0.271 -0.147 0.220 626 D C -0.901 175.329 176.300 -0.117 0.000 1.103 626 D CA -1.904 51.945 54.000 -0.252 0.000 0.886 626 D CB 0.584 41.211 40.800 -0.288 0.000 1.025 626 D HN 0.329 8.381 8.370 -0.341 0.114 0.514 627 I N 7.583 128.076 120.570 -0.129 0.000 2.291 627 I HA 0.228 4.532 4.170 -0.052 -0.165 0.292 627 I C -0.858 175.249 176.117 -0.016 0.000 1.064 627 I CA -0.301 60.956 61.300 -0.072 0.000 1.269 627 I CB -0.242 37.705 38.000 -0.088 0.000 1.418 627 I HN -0.044 8.052 8.210 -0.191 0.000 0.485 628 S N 8.656 124.392 115.700 0.059 0.000 2.482 628 S HA 0.302 4.820 4.470 0.081 0.000 0.303 628 S C -1.610 173.049 174.600 0.097 0.000 1.091 628 S CA -0.554 57.726 58.200 0.133 0.000 1.057 628 S CB 2.121 65.526 63.200 0.343 0.000 1.031 628 S HN 0.897 9.245 8.310 0.063 0.000 0.485 629 V N 3.746 123.647 119.914 -0.022 0.000 2.370 629 V HA 0.772 5.068 4.120 -0.100 -0.236 0.283 629 V C -1.149 174.793 176.094 -0.253 0.000 1.023 629 V CA -1.226 61.023 62.300 -0.085 0.000 0.857 629 V CB 0.731 32.556 31.823 0.003 0.000 0.985 629 V HN 1.137 9.172 8.190 -0.034 0.134 0.443 630 W N 7.085 128.020 121.300 -0.608 0.000 2.781 630 W HA 0.422 5.147 4.660 -0.114 -0.134 0.345 630 W C -1.631 174.742 176.519 -0.244 0.000 1.085 630 W CA -1.519 55.528 57.345 -0.497 0.000 1.198 630 W CB 3.461 32.510 29.460 -0.685 0.000 1.423 630 W HN 1.075 8.882 8.180 -0.623 0.000 0.532 631 D N -0.026 120.590 120.400 0.359 0.000 2.256 631 D HA 0.020 5.056 4.640 0.475 -0.112 0.250 631 D C -1.566 175.138 176.300 0.672 0.000 1.093 631 D CA -0.951 53.327 54.000 0.463 0.000 0.882 631 D CB 2.022 42.998 40.800 0.292 0.000 1.185 631 D HN 0.817 9.251 8.370 0.325 0.132 0.437 632 Y N 4.882 125.488 120.300 0.510 0.000 2.432 632 Y HA 0.136 4.866 4.550 0.300 0.000 0.322 632 Y C -2.463 173.549 175.900 0.187 0.000 1.246 632 Y CA 0.049 58.326 58.100 0.296 0.000 1.268 632 Y CB 2.888 41.419 38.460 0.119 0.000 1.276 632 Y HN 0.797 9.318 8.280 0.695 0.175 0.499 633 D N 1.873 121.916 120.400 -0.594 0.000 2.931 633 D HA 0.237 4.922 4.640 0.075 0.000 0.215 633 D C -1.313 174.722 176.300 -0.441 0.000 1.297 633 D CA -0.546 53.304 54.000 -0.250 0.000 0.892 633 D CB 3.417 44.160 40.800 -0.095 0.000 1.642 633 D HN -0.039 7.349 8.370 -1.638 0.000 0.560 634 I N -0.450 120.117 120.570 -0.004 0.000 2.496 634 I HA 0.014 4.221 4.170 0.062 0.000 0.285 634 I C 1.219 177.335 176.117 -0.003 0.000 1.080 634 I CA -0.104 61.239 61.300 0.071 0.000 1.404 634 I CB -0.555 37.555 38.000 0.182 0.000 1.403 634 I HN 0.299 8.591 8.210 0.137 0.000 0.539 635 G N 4.676 113.467 108.800 -0.015 0.000 2.189 635 G HA2 -0.401 3.553 3.960 -0.009 0.000 0.267 635 G HA3 -0.401 3.561 3.960 0.004 0.000 0.267 635 G C -0.946 173.932 174.900 -0.035 0.000 0.975 635 G CA 0.654 45.746 45.100 -0.014 0.000 0.644 635 G HN 0.612 8.898 8.290 -0.007 0.000 0.537 636 K N -2.028 118.325 120.400 -0.078 0.000 2.054 636 K HA 0.337 4.631 4.320 -0.042 0.000 0.248 636 K C -1.298 175.231 176.600 -0.117 0.000 1.019 636 K CA -1.756 54.489 56.287 -0.070 0.000 0.855 636 K CB 1.984 34.461 32.500 -0.039 0.000 1.473 636 K HN -0.654 7.433 8.250 -0.124 0.088 0.483 637 S N -0.102 115.555 115.700 -0.071 0.000 2.722 637 S HA 0.123 4.531 4.470 -0.104 0.000 0.292 637 S C -0.738 173.836 174.600 -0.044 0.000 1.135 637 S CA -1.428 56.734 58.200 -0.063 0.000 1.003 637 S CB 0.741 63.939 63.200 -0.002 0.000 1.067 637 S HN -0.070 8.220 8.310 -0.033 0.000 0.546 638 N N 0.669 119.376 118.700 0.012 0.000 2.374 638 N HA 0.092 4.988 4.740 0.127 -0.080 0.284 638 N C -1.693 173.988 175.510 0.284 0.000 1.280 638 N CA -0.143 53.010 53.050 0.171 0.000 0.963 638 N CB 1.456 40.125 38.487 0.304 0.000 1.141 638 N HN -0.030 8.348 8.380 -0.003 0.000 0.565 639 D N -3.160 117.508 120.400 0.446 0.000 2.655 639 D HA 0.150 5.056 4.640 0.443 0.000 0.229 639 D C -2.275 174.323 176.300 0.496 0.000 1.229 639 D CA -0.420 53.840 54.000 0.433 0.000 0.807 639 D CB 3.899 44.870 40.800 0.285 0.000 1.514 639 D HN 0.375 9.003 8.370 0.558 0.077 0.444 640 Y N 2.813 123.098 120.300 -0.025 0.000 2.404 640 Y HA 0.074 3.779 4.550 -1.408 0.000 0.344 640 Y C -1.119 174.330 175.900 -0.753 0.000 0.995 640 Y CA -0.684 56.854 58.100 -0.936 0.000 1.201 640 Y CB 0.263 37.911 38.460 -1.353 0.000 1.151 640 Y HN 0.453 8.879 8.280 0.244 0.000 0.517 641 I N 6.545 126.916 120.570 -0.332 0.000 3.039 641 I HA 0.011 4.019 4.170 -0.270 0.000 0.270 641 I C -0.821 175.043 176.117 -0.422 0.000 1.150 641 I CA 1.214 62.338 61.300 -0.293 0.000 1.448 641 I CB 1.205 39.139 38.000 -0.110 0.000 1.197 641 I HN 0.122 8.139 8.210 -0.322 0.000 0.450 642 G N -5.604 102.922 108.800 -0.456 0.000 2.347 642 G HA2 0.013 3.698 3.960 -0.740 0.000 0.303 642 G HA3 0.013 3.789 3.960 -0.306 0.000 0.303 642 G C -2.789 172.000 174.900 -0.184 0.000 1.481 642 G CA 0.220 45.058 45.100 -0.436 0.000 0.914 642 G HN -0.375 7.701 8.290 -0.356 0.000 0.638 643 G N -1.570 107.145 108.800 -0.142 0.000 2.650 643 G HA2 0.869 4.833 3.960 -0.022 0.000 0.310 643 G HA3 0.869 4.878 3.960 0.034 -0.029 0.310 643 G C -2.842 172.019 174.900 -0.065 0.000 1.270 643 G CA -0.237 44.841 45.100 -0.037 0.000 0.810 643 G HN 0.456 8.566 8.290 -0.223 0.047 0.493 644 C N -2.502 116.746 119.300 -0.086 0.000 3.306 644 C HA 0.283 4.676 4.460 -0.112 0.000 0.335 644 C C -2.287 172.583 174.990 -0.200 0.000 1.382 644 C CA -0.536 58.396 59.018 -0.143 0.000 1.254 644 C CB 2.971 30.598 27.740 -0.188 0.000 1.555 644 C HN 0.777 8.852 8.230 -0.073 0.112 0.463 645 Q N 0.745 120.415 119.800 -0.218 0.000 2.312 645 Q HA 0.432 4.726 4.340 -0.294 -0.130 0.263 645 Q C -1.367 174.447 176.000 -0.311 0.000 0.995 645 Q CA -1.054 54.588 55.803 -0.268 0.000 0.853 645 Q CB 2.702 31.299 28.738 -0.234 0.000 1.300 645 Q HN 0.339 8.502 8.270 -0.180 0.000 0.448 646 L N 3.267 124.238 121.223 -0.420 0.000 2.401 646 L HA 0.311 4.485 4.340 -0.276 0.000 0.263 646 L C -2.293 174.007 176.870 -0.951 0.000 1.004 646 L CA -0.807 53.753 54.840 -0.467 0.000 0.881 646 L CB 1.195 43.058 42.059 -0.326 0.000 1.219 646 L HN 1.113 8.936 8.230 -0.464 0.129 0.441 647 G N 1.288 109.641 108.800 -0.745 0.000 2.701 647 G HA2 0.513 3.523 3.960 -1.695 0.000 0.300 647 G HA3 0.513 4.138 3.960 -0.603 -0.026 0.300 647 G C -0.660 174.070 174.900 -0.283 0.000 1.410 647 G CA -0.529 44.046 45.100 -0.874 0.000 1.014 647 G HN -0.183 7.866 8.290 -0.402 0.000 0.509 648 I N 3.990 124.616 120.570 0.094 0.000 2.623 648 I HA -0.383 4.057 4.170 0.451 0.000 0.261 648 I C -0.102 176.058 176.117 0.072 0.000 1.204 648 I CA 2.193 63.653 61.300 0.266 0.000 1.444 648 I CB 0.120 38.154 38.000 0.057 0.000 1.094 648 I HN 0.033 8.341 8.210 0.162 0.000 0.451 649 S N -1.468 114.217 115.700 -0.024 0.000 2.555 649 S HA -0.113 4.348 4.470 -0.016 0.000 0.230 649 S C -0.120 174.467 174.600 -0.021 0.000 0.978 649 S CA 0.927 59.106 58.200 -0.036 0.000 0.934 649 S CB 0.431 63.584 63.200 -0.079 0.000 0.766 649 S HN -0.248 7.950 8.310 -0.083 0.062 0.533 650 A N 1.564 124.379 122.820 -0.009 0.000 2.272 650 A HA 0.054 4.362 4.320 -0.020 0.000 0.275 650 A C -2.105 175.510 177.584 0.051 0.000 1.096 650 A CA 0.136 52.175 52.037 0.004 0.000 0.822 650 A CB 1.088 20.086 19.000 -0.004 0.000 1.088 650 A HN 0.045 7.976 8.150 -0.007 0.215 0.495 651 K N -0.584 119.842 120.400 0.043 0.000 2.535 651 K HA 0.066 4.430 4.320 0.074 0.000 0.251 651 K C -0.623 176.004 176.600 0.046 0.000 0.942 651 K CA -0.534 55.784 56.287 0.052 0.000 0.798 651 K CB 1.716 34.237 32.500 0.036 0.000 1.267 651 K HN -0.027 8.238 8.250 0.025 0.000 0.434 652 G N 4.676 113.508 108.800 0.054 0.000 3.131 652 G HA2 -0.183 3.799 3.960 0.036 0.000 0.198 652 G HA3 -0.183 3.801 3.960 0.040 0.000 0.198 652 G C -1.022 173.913 174.900 0.060 0.000 1.435 652 G CA -0.013 45.115 45.100 0.046 0.000 1.016 652 G HN 0.161 8.488 8.290 0.062 0.000 0.499 653 E N -0.371 119.879 120.200 0.084 0.000 3.151 653 E HA 0.147 4.551 4.350 0.090 0.000 0.246 653 E C 1.055 177.758 176.600 0.172 0.000 1.150 653 E CA 0.208 56.671 56.400 0.105 0.000 1.806 653 E CB 0.670 30.422 29.700 0.087 0.000 2.295 653 E HN 0.019 8.432 8.360 0.088 0.000 1.000 654 R N 1.278 121.897 120.500 0.197 0.000 2.139 654 R HA -0.329 4.269 4.340 0.430 0.000 0.243 654 R C 2.142 178.626 176.300 0.306 0.000 1.145 654 R CA 3.283 59.551 56.100 0.281 0.000 0.976 654 R CB -0.420 29.973 30.300 0.155 0.000 0.866 654 R HN 0.286 8.646 8.270 0.151 0.000 0.449 655 L N -1.865 119.502 121.223 0.240 0.000 2.093 655 L HA -0.219 4.355 4.340 0.391 0.000 0.208 655 L C 0.705 177.750 176.870 0.291 0.000 1.085 655 L CA 3.092 58.111 54.840 0.298 0.000 0.755 655 L CB -0.435 41.761 42.059 0.230 0.000 0.904 655 L HN 0.006 8.320 8.230 0.179 0.023 0.435 656 K N -1.950 118.573 120.400 0.205 0.000 2.002 656 K HA -0.401 3.962 4.320 0.072 0.000 0.209 656 K C 2.283 179.000 176.600 0.195 0.000 1.048 656 K CA 2.902 59.275 56.287 0.142 0.000 0.930 656 K CB -0.791 31.772 32.500 0.105 0.000 0.714 656 K HN -0.321 7.915 8.250 0.188 0.127 0.438 657 H N 2.295 121.457 119.070 0.154 0.000 2.299 657 H HA -0.200 4.670 4.556 0.097 -0.256 0.302 657 H C 1.653 177.119 175.328 0.229 0.000 1.078 657 H CA 2.555 58.700 56.048 0.162 0.000 1.323 657 H CB 0.875 30.739 29.762 0.169 0.000 1.381 657 H HN -0.622 7.869 8.280 0.352 0.000 0.498 658 W N 0.567 121.910 121.300 0.071 0.000 2.273 658 W HA -0.455 4.130 4.660 -0.125 0.000 0.320 658 W C 1.304 177.852 176.519 0.048 0.000 1.173 658 W CA 3.390 60.727 57.345 -0.013 0.000 1.199 658 W CB -0.265 29.207 29.460 0.020 0.000 1.195 658 W HN 0.478 8.970 8.180 0.521 0.000 0.454 659 Y N 0.818 120.966 120.300 -0.254 0.000 2.038 659 Y HA -0.652 3.526 4.550 -0.619 0.000 0.266 659 Y C 2.053 177.757 175.900 -0.327 0.000 1.220 659 Y CA 2.872 60.755 58.100 -0.361 0.000 1.107 659 Y CB -0.610 37.816 38.460 -0.057 0.000 0.932 659 Y HN -0.475 8.087 8.280 0.471 0.000 0.500 660 E N -1.800 118.423 120.200 0.039 0.000 2.169 660 E HA -0.527 3.780 4.350 -0.071 0.000 0.202 660 E C 2.079 178.632 176.600 -0.079 0.000 1.016 660 E CA 3.017 59.390 56.400 -0.044 0.000 0.817 660 E CB -1.070 28.611 29.700 -0.031 0.000 0.736 660 E HN -0.377 8.028 8.360 0.075 0.000 0.462 661 C N 0.765 119.950 119.300 -0.191 0.000 2.403 661 C HA -0.392 3.991 4.460 -0.128 0.000 0.277 661 C C 1.508 176.394 174.990 -0.174 0.000 1.248 661 C CA 3.592 62.476 59.018 -0.223 0.000 1.762 661 C CB -0.919 26.594 27.740 -0.379 0.000 2.014 661 C HN 0.529 8.492 8.230 -0.227 0.131 0.486 662 L N -2.923 118.142 121.223 -0.264 0.000 2.131 662 L HA -0.314 3.973 4.340 -0.089 0.000 0.210 662 L C 2.569 179.541 176.870 0.170 0.000 1.092 662 L CA 3.711 58.485 54.840 -0.111 0.000 0.759 662 L CB -0.129 41.706 42.059 -0.373 0.000 0.903 662 L HN 0.505 8.370 8.230 -0.385 0.133 0.435 663 K N -0.111 120.334 120.400 0.076 0.000 2.098 663 K HA -0.180 4.200 4.320 0.100 0.000 0.203 663 K C 1.598 178.213 176.600 0.025 0.000 1.051 663 K CA 2.509 58.833 56.287 0.063 0.000 0.957 663 K CB -0.087 32.422 32.500 0.016 0.000 0.738 663 K HN -0.077 8.051 8.250 0.036 0.144 0.447 664 N N 0.443 119.147 118.700 0.007 0.000 3.271 664 N HA 0.158 4.901 4.740 0.006 0.000 0.303 664 N C -0.553 174.970 175.510 0.021 0.000 1.415 664 N CA -0.640 52.414 53.050 0.006 0.000 1.159 664 N CB -0.907 37.580 38.487 -0.000 0.000 1.432 664 N HN 0.299 8.488 8.380 -0.008 0.185 0.521 665 K N -0.243 120.179 120.400 0.035 0.000 1.970 665 K HA -0.385 4.172 4.320 0.153 -0.145 0.225 665 K C 1.394 178.036 176.600 0.071 0.000 1.045 665 K CA 3.374 59.717 56.287 0.093 0.000 1.002 665 K CB 0.072 32.622 32.500 0.083 0.000 0.743 665 K HN -0.741 7.455 8.250 0.016 0.064 0.445 666 D N -4.216 116.207 120.400 0.038 0.000 2.315 666 D HA -0.278 4.373 4.640 0.017 0.000 0.211 666 D C -0.071 176.241 176.300 0.019 0.000 0.977 666 D CA 1.585 55.597 54.000 0.020 0.000 0.894 666 D CB -0.767 40.035 40.800 0.005 0.000 0.910 666 D HN 0.167 8.553 8.370 0.027 0.000 0.490 667 K N -0.710 119.703 120.400 0.022 0.000 2.205 667 K HA 0.070 4.401 4.320 0.019 0.000 0.279 667 K C -0.996 175.622 176.600 0.029 0.000 1.027 667 K CA -0.630 55.670 56.287 0.021 0.000 0.932 667 K CB 1.071 33.581 32.500 0.016 0.000 1.032 667 K HN -0.331 7.772 8.250 0.024 0.161 0.466 668 K N 3.177 123.597 120.400 0.033 0.000 2.349 668 K HA 0.108 4.620 4.320 0.049 -0.162 0.288 668 K C -0.075 176.555 176.600 0.051 0.000 1.058 668 K CA -0.264 56.050 56.287 0.045 0.000 0.953 668 K CB 0.355 32.883 32.500 0.046 0.000 0.997 668 K HN 0.238 8.505 8.250 0.029 0.000 0.477 669 I N 6.087 126.687 120.570 0.050 0.000 2.388 669 I HA 0.168 4.394 4.170 0.093 0.000 0.281 669 I C -1.605 174.634 176.117 0.202 0.000 1.046 669 I CA -1.200 60.141 61.300 0.068 0.000 1.187 669 I CB -0.732 37.237 38.000 -0.053 0.000 1.351 669 I HN 1.053 9.166 8.210 0.041 0.122 0.472 670 E N 6.501 126.851 120.200 0.250 0.000 2.221 670 E HA 0.916 5.736 4.350 0.378 -0.243 0.268 670 E C -0.979 175.681 176.600 0.100 0.000 0.933 670 E CA -2.247 54.302 56.400 0.248 0.000 0.809 670 E CB 3.249 32.983 29.700 0.057 0.000 1.190 670 E HN 0.092 8.549 8.360 0.162 0.000 0.406 671 R N -0.597 119.770 120.500 -0.221 0.000 2.765 671 R HA 0.182 4.385 4.340 -0.228 0.000 0.277 671 R C -2.849 173.147 176.300 -0.506 0.000 1.028 671 R CA -0.493 55.336 56.100 -0.452 0.000 0.860 671 R CB 1.618 31.433 30.300 -0.808 0.000 1.270 671 R HN 0.400 8.571 8.270 -0.164 0.000 0.484 672 W N -0.099 121.035 121.300 -0.276 0.000 2.322 672 W HA 0.145 4.884 4.660 -0.073 -0.122 0.307 672 W C -0.457 175.908 176.519 -0.256 0.000 1.220 672 W CA -0.012 57.234 57.345 -0.166 0.000 1.210 672 W CB 0.823 30.239 29.460 -0.074 0.000 1.223 672 W HN 0.236 8.452 8.180 0.059 0.000 0.511 673 H N 3.325 122.505 119.070 0.183 0.000 2.457 673 H HA 0.321 4.925 4.556 0.079 0.000 0.335 673 H C -0.849 174.558 175.328 0.132 0.000 1.115 673 H CA -0.509 55.605 56.048 0.111 0.000 1.219 673 H CB 3.355 33.156 29.762 0.064 0.000 1.471 673 H HN 0.477 8.809 8.280 0.270 0.110 0.491 674 Q N 3.009 122.943 119.800 0.222 0.000 2.295 674 Q HA -0.035 4.382 4.340 0.128 0.000 0.259 674 Q C -0.538 175.508 176.000 0.077 0.000 0.976 674 Q CA 0.007 55.884 55.803 0.124 0.000 0.923 674 Q CB 0.450 29.230 28.738 0.071 0.000 1.185 674 Q HN 0.335 8.747 8.270 0.236 0.000 0.410 675 L N 5.922 127.174 121.223 0.048 0.000 2.453 675 L HA -0.175 4.289 4.340 -0.017 -0.134 0.272 675 L C -0.627 176.194 176.870 -0.081 0.000 1.182 675 L CA 1.134 55.962 54.840 -0.020 0.000 0.858 675 L CB -0.137 41.903 42.059 -0.031 0.000 1.120 675 L HN 0.196 8.468 8.230 0.070 0.000 0.474 676 Q N 0.354 120.075 119.800 -0.132 0.000 2.458 676 Q HA 0.307 4.558 4.340 -0.148 0.000 0.282 676 Q C -1.628 174.191 176.000 -0.303 0.000 1.106 676 Q CA -1.498 54.205 55.803 -0.167 0.000 0.814 676 Q CB 4.488 33.157 28.738 -0.114 0.000 1.425 676 Q HN 0.734 8.891 8.270 -0.130 0.034 0.437 677 N N 0.773 119.292 118.700 -0.300 0.000 2.437 677 N HA 0.008 4.290 4.740 -0.764 0.000 0.259 677 N C -0.542 174.795 175.510 -0.289 0.000 0.983 677 N CA -0.255 52.532 53.050 -0.438 0.000 0.937 677 N CB 0.290 38.587 38.487 -0.317 0.000 1.122 677 N HN 0.319 8.573 8.380 -0.210 0.000 0.499 678 E N 5.324 125.339 120.200 -0.308 0.000 2.101 678 E HA 0.073 4.388 4.350 -0.058 0.000 0.194 678 E C -0.736 175.884 176.600 0.033 0.000 0.950 678 E CA 1.240 57.605 56.400 -0.058 0.000 0.917 678 E CB 0.930 30.676 29.700 0.075 0.000 0.963 678 E HN 0.481 8.478 8.360 -0.605 0.000 0.476 679 N N -0.180 118.636 118.700 0.193 0.000 2.696 679 N HA 0.169 5.005 4.740 0.160 0.000 0.246 679 N C -1.339 174.395 175.510 0.373 0.000 1.057 679 N CA -0.636 52.564 53.050 0.250 0.000 0.867 679 N CB 0.026 38.676 38.487 0.273 0.000 1.141 679 N HN -0.260 8.350 8.380 0.385 0.000 0.517 680 H N 0.000 119.135 119.070 0.109 0.000 2.539 680 H HA 0.000 4.693 4.556 0.229 0.000 0.296 680 H CA 0.000 56.114 56.048 0.110 0.000 1.023 680 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 680 H HN 0.000 8.404 8.280 0.206 0.000 0.496