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 2jzd_6_A DATA FIRST_RESID -4 DATA SEQUENCE GSHMXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGTVSWNLRE MLAHAEETRK DATA SEQUENCE LMPICMDVRA IMATIQRKYK GIKIQEGIVD YGVRFFFYTS KEPVASIITK DATA SEQUENCE LNSLNEPLVT MPIGYVTHGF NLEEAARCMR SLKAPAVVSV SSPDAVTTYN DATA SEQUENCE GYLTSS 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 -4 G C 0.000 174.962 174.900 0.104 0.000 0.946 -4 G CA 0.000 45.132 45.100 0.053 0.000 0.502 -3 S N -0.884 114.898 115.700 0.135 0.000 2.605 -3 S HA 0.276 4.903 4.470 0.261 0.000 0.279 -3 S C -1.632 173.131 174.600 0.272 0.000 1.166 -3 S CA -0.188 58.143 58.200 0.219 0.000 0.975 -3 S CB 1.697 65.024 63.200 0.212 0.000 1.111 -3 S HN -0.006 8.366 8.310 0.102 0.000 0.465 -2 H N 3.637 122.778 119.070 0.118 0.000 2.906 -2 H HA 0.398 4.991 4.556 0.062 0.000 0.337 -2 H C -1.713 173.647 175.328 0.053 0.000 1.257 -2 H CA -0.508 55.580 56.048 0.066 0.000 1.192 -2 H CB 2.034 31.818 29.762 0.036 0.000 1.912 -2 H HN 0.052 8.519 8.280 0.311 0.000 0.573 528 T N 4.606 119.096 114.554 -0.106 0.000 2.919 528 T HA 0.388 4.744 4.350 -0.304 -0.188 0.302 528 T C 0.170 174.697 174.700 -0.289 0.000 1.031 528 T CA 0.922 62.897 62.100 -0.208 0.000 1.127 528 T CB 0.275 69.097 68.868 -0.078 0.000 0.952 528 T HN 0.166 8.397 8.240 -0.014 0.000 0.540 529 V N -0.154 119.491 119.914 -0.449 0.000 3.165 529 V HA 0.565 4.478 4.120 -0.346 0.000 0.309 529 V C -1.996 173.854 176.094 -0.408 0.000 1.267 529 V CA -3.038 58.932 62.300 -0.549 0.000 1.067 529 V CB 3.749 34.821 31.823 -1.252 0.000 1.082 529 V HN 0.749 8.558 8.190 -0.472 0.097 0.451 530 S N -2.503 113.041 115.700 -0.261 0.000 2.474 530 S HA 0.275 4.893 4.470 -0.100 -0.207 0.224 530 S C -0.154 174.520 174.600 0.123 0.000 1.209 530 S CA -1.213 56.947 58.200 -0.066 0.000 1.212 530 S CB 0.078 63.269 63.200 -0.016 0.000 1.137 530 S HN 0.039 8.218 8.310 -0.219 0.000 0.446 531 W N 1.051 122.329 121.300 -0.036 0.000 2.183 531 W HA -0.052 4.706 4.660 -0.018 -0.109 0.348 531 W C 0.204 176.722 176.519 -0.002 0.000 1.257 531 W CA -2.592 54.739 57.345 -0.023 0.000 1.324 531 W CB 0.099 29.535 29.460 -0.041 0.000 1.144 531 W HN -0.451 7.704 8.180 -0.043 0.000 0.622 532 N N 0.399 119.238 118.700 0.232 0.000 2.399 532 N HA -0.069 4.749 4.740 0.129 0.000 0.250 532 N C 0.863 176.474 175.510 0.168 0.000 1.272 532 N CA 0.249 53.389 53.050 0.149 0.000 0.928 532 N CB 0.930 39.472 38.487 0.093 0.000 1.158 532 N HN 0.355 9.218 8.380 0.205 -0.360 0.463 533 L N 3.164 124.468 121.223 0.135 0.000 2.261 533 L HA -0.193 4.246 4.340 0.165 0.000 0.216 533 L C 2.202 179.153 176.870 0.135 0.000 1.114 533 L CA 3.310 58.235 54.840 0.141 0.000 0.777 533 L CB -1.039 41.092 42.059 0.120 0.000 0.910 533 L HN 0.530 8.828 8.230 0.113 0.000 0.440 534 R N -0.671 119.889 120.500 0.101 0.000 2.062 534 R HA -0.274 4.122 4.340 0.093 0.000 0.231 534 R C 2.157 178.489 176.300 0.053 0.000 1.136 534 R CA 3.782 59.928 56.100 0.076 0.000 0.948 534 R CB -0.613 29.716 30.300 0.047 0.000 0.845 534 R HN 0.321 8.604 8.270 0.094 0.044 0.430 535 E N -0.143 120.067 120.200 0.017 0.000 2.051 535 E HA -0.322 3.942 4.350 -0.145 0.000 0.192 535 E C 2.388 178.963 176.600 -0.041 0.000 0.991 535 E CA 3.187 59.524 56.400 -0.106 0.000 0.799 535 E CB -0.439 29.123 29.700 -0.231 0.000 0.748 535 E HN 0.021 8.406 8.360 0.042 0.000 0.449 536 M N -0.226 119.470 119.600 0.161 0.000 2.082 536 M HA -0.444 4.306 4.480 0.450 0.000 0.258 536 M C 2.348 178.782 176.300 0.223 0.000 1.071 536 M CA 4.534 60.011 55.300 0.296 0.000 1.103 536 M CB -0.002 32.777 32.600 0.297 0.000 1.307 536 M HN 0.295 8.700 8.290 0.192 0.000 0.409 537 L N -1.883 119.453 121.223 0.190 0.000 2.083 537 L HA -0.260 4.203 4.340 0.206 0.000 0.209 537 L C 2.597 179.553 176.870 0.144 0.000 1.083 537 L CA 2.752 57.712 54.840 0.199 0.000 0.752 537 L CB -0.395 41.819 42.059 0.258 0.000 0.899 537 L HN -0.032 8.198 8.230 0.180 0.107 0.433 538 A N -0.214 122.661 122.820 0.092 0.000 1.872 538 A HA -0.256 4.090 4.320 0.044 0.000 0.214 538 A C 1.768 179.365 177.584 0.023 0.000 1.187 538 A CA 2.763 54.822 52.037 0.037 0.000 0.614 538 A CB -0.791 18.202 19.000 -0.011 0.000 0.826 538 A HN 0.067 8.164 8.150 0.080 0.101 0.442 539 H N 0.969 119.982 119.070 -0.096 0.000 2.319 539 H HA -0.358 4.124 4.556 -0.123 0.000 0.299 539 H C 2.268 177.594 175.328 -0.003 0.000 1.092 539 H CA 4.061 60.050 56.048 -0.098 0.000 1.302 539 H CB 0.177 29.823 29.762 -0.195 0.000 1.373 539 H HN 0.499 8.709 8.280 0.069 0.112 0.497 540 A N -0.841 122.064 122.820 0.142 0.000 1.933 540 A HA -0.213 4.144 4.320 0.062 0.000 0.218 540 A C 2.028 179.589 177.584 -0.038 0.000 1.175 540 A CA 2.937 55.011 52.037 0.062 0.000 0.628 540 A CB -0.632 18.424 19.000 0.094 0.000 0.814 540 A HN 0.534 8.703 8.150 0.210 0.107 0.444 541 E N -1.015 119.174 120.200 -0.019 0.000 2.038 541 E HA -0.410 3.904 4.350 -0.061 0.000 0.195 541 E C 2.275 178.833 176.600 -0.070 0.000 1.000 541 E CA 3.147 59.526 56.400 -0.034 0.000 0.803 541 E CB 0.017 29.730 29.700 0.022 0.000 0.750 541 E HN -0.016 8.180 8.360 0.031 0.183 0.448 542 E N -2.102 118.042 120.200 -0.093 0.000 2.107 542 E HA -0.179 4.119 4.350 -0.087 0.000 0.191 542 E C 2.223 178.737 176.600 -0.142 0.000 0.982 542 E CA 2.554 58.884 56.400 -0.117 0.000 0.809 542 E CB 0.289 29.907 29.700 -0.138 0.000 0.756 542 E HN -0.224 8.087 8.360 -0.082 0.000 0.459 543 T N -5.563 108.877 114.554 -0.191 0.000 3.081 543 T HA 0.013 4.277 4.350 -0.142 0.000 0.250 543 T C 0.178 174.818 174.700 -0.101 0.000 1.100 543 T CA 0.082 62.081 62.100 -0.167 0.000 1.038 543 T CB 0.389 69.109 68.868 -0.247 0.000 0.962 543 T HN -0.228 7.879 8.240 -0.222 0.000 0.516 544 R N -3.330 117.112 120.500 -0.097 0.000 3.610 544 R HA -0.433 3.917 4.340 -0.115 -0.078 0.274 544 R C -0.800 175.454 176.300 -0.075 0.000 1.123 544 R CA 1.301 57.346 56.100 -0.093 0.000 0.747 544 R CB -3.026 27.224 30.300 -0.084 0.000 1.149 544 R HN -0.385 7.664 8.270 -0.106 0.157 0.471 545 K N -3.070 117.299 120.400 -0.050 0.000 2.138 545 K HA -0.150 4.159 4.320 -0.019 0.000 0.251 545 K C -0.179 176.411 176.600 -0.018 0.000 1.015 545 K CA -0.392 55.888 56.287 -0.013 0.000 0.917 545 K CB 1.188 33.715 32.500 0.045 0.000 1.021 545 K HN -0.708 7.491 8.250 -0.052 0.020 0.485 546 L N 1.320 122.541 121.223 -0.002 0.000 2.361 546 L HA -0.064 4.440 4.340 -0.010 -0.170 0.278 546 L C -1.377 175.526 176.870 0.055 0.000 1.113 546 L CA -0.342 54.502 54.840 0.006 0.000 0.849 546 L CB 0.899 42.947 42.059 -0.017 0.000 1.155 546 L HN -0.345 7.886 8.230 0.001 0.000 0.452 547 M N 7.614 127.268 119.600 0.091 0.000 2.027 547 M HA 0.749 5.454 4.480 0.141 -0.141 0.329 547 M C -2.576 173.844 176.300 0.200 0.000 0.971 547 M CA -3.632 51.762 55.300 0.156 0.000 0.933 547 M CB 2.743 35.458 32.600 0.191 0.000 1.392 547 M HN 0.938 9.269 8.290 0.068 0.000 0.394 548 P HA 0.239 5.005 4.420 0.337 -0.144 0.274 548 P C -1.622 175.838 177.300 0.266 0.000 1.231 548 P CA -0.582 62.718 63.100 0.334 0.000 0.790 548 P CB 0.945 32.892 31.700 0.411 0.000 0.951 549 I N -0.267 120.367 120.570 0.107 0.000 2.512 549 I HA 0.233 4.349 4.170 -0.090 0.000 0.287 549 I C -1.116 174.566 176.117 -0.724 0.000 1.069 549 I CA -0.918 60.251 61.300 -0.219 0.000 1.056 549 I CB 4.057 41.806 38.000 -0.418 0.000 1.229 549 I HN 0.641 8.830 8.210 0.134 0.101 0.429 550 C N 8.377 127.173 119.300 -0.839 0.000 2.657 550 C HA -0.018 3.763 4.460 -1.422 -0.175 0.404 550 C C 1.606 176.369 174.990 -0.377 0.000 1.369 550 C CA 0.446 58.943 59.018 -0.869 0.000 1.665 550 C CB -0.525 26.936 27.740 -0.466 0.000 2.453 550 C HN 0.911 8.910 8.230 -0.386 0.000 0.599 551 M N 6.810 126.235 119.600 -0.291 0.000 2.632 551 M HA -0.233 4.199 4.480 -0.081 0.000 0.256 551 M C 0.425 176.636 176.300 -0.150 0.000 1.080 551 M CA 2.595 57.805 55.300 -0.149 0.000 1.084 551 M CB -1.056 31.451 32.600 -0.155 0.000 1.439 551 M HN 0.380 8.441 8.290 -0.381 0.000 0.509 552 D N -2.155 118.143 120.400 -0.170 0.000 2.234 552 D HA -0.087 4.484 4.640 -0.116 0.000 0.205 552 D C 0.125 176.364 176.300 -0.101 0.000 0.962 552 D CA 1.386 55.308 54.000 -0.131 0.000 0.855 552 D CB 0.991 41.704 40.800 -0.146 0.000 0.951 552 D HN 0.141 8.304 8.370 -0.228 0.070 0.500 553 V N -2.428 117.428 119.914 -0.097 0.000 2.368 553 V HA 0.239 4.323 4.120 -0.060 0.000 0.266 553 V C 0.029 176.092 176.094 -0.051 0.000 1.045 553 V CA -0.819 61.442 62.300 -0.065 0.000 0.899 553 V CB -0.286 31.505 31.823 -0.053 0.000 1.006 553 V HN -0.912 7.208 8.190 -0.116 0.000 0.470 554 R N 8.527 129.001 120.500 -0.043 0.000 2.139 554 R HA -0.485 3.830 4.340 -0.043 0.000 0.243 554 R C 1.994 178.282 176.300 -0.020 0.000 1.145 554 R CA 3.675 59.755 56.100 -0.035 0.000 0.976 554 R CB -0.989 29.293 30.300 -0.030 0.000 0.866 554 R HN -0.003 8.240 8.270 -0.046 0.000 0.449 555 A N -1.160 121.653 122.820 -0.012 0.000 1.842 555 A HA -0.295 4.029 4.320 0.006 0.000 0.217 555 A C 1.624 179.214 177.584 0.011 0.000 1.206 555 A CA 2.704 54.743 52.037 0.003 0.000 0.630 555 A CB -0.645 18.360 19.000 0.009 0.000 0.839 555 A HN 0.012 8.132 8.150 -0.017 0.019 0.447 556 I N -1.081 119.492 120.570 0.005 0.000 2.500 556 I HA -0.426 3.766 4.170 0.037 0.000 0.252 556 I C 2.015 178.138 176.117 0.010 0.000 1.142 556 I CA 3.054 64.363 61.300 0.015 0.000 1.451 556 I CB 0.056 38.059 38.000 0.006 0.000 1.093 556 I HN -0.754 7.452 8.210 -0.007 0.000 0.430 557 M N -0.493 119.101 119.600 -0.010 0.000 2.082 557 M HA -0.502 3.975 4.480 -0.005 0.000 0.258 557 M C 2.006 178.308 176.300 0.003 0.000 1.069 557 M CA 3.804 59.095 55.300 -0.016 0.000 1.102 557 M CB -1.078 31.493 32.600 -0.049 0.000 1.336 557 M HN -0.041 8.235 8.290 -0.024 0.000 0.404 558 A N -1.149 121.674 122.820 0.006 0.000 1.877 558 A HA -0.360 3.967 4.320 0.010 0.000 0.216 558 A C 2.013 179.625 177.584 0.046 0.000 1.186 558 A CA 3.545 55.592 52.037 0.017 0.000 0.620 558 A CB -0.947 18.059 19.000 0.011 0.000 0.822 558 A HN 0.106 8.255 8.150 -0.001 0.000 0.443 559 T N 1.284 115.872 114.554 0.058 0.000 2.699 559 T HA -0.394 4.004 4.350 0.080 0.000 0.268 559 T C 2.250 177.043 174.700 0.154 0.000 1.036 559 T CA 5.048 67.203 62.100 0.091 0.000 1.147 559 T CB -0.228 68.695 68.868 0.091 0.000 0.862 559 T HN -0.395 7.871 8.240 0.044 0.000 0.446 560 I N 1.418 122.081 120.570 0.154 0.000 2.162 560 I HA -0.591 3.869 4.170 0.482 0.000 0.238 560 I C 1.281 177.567 176.117 0.283 0.000 1.076 560 I CA 4.514 65.971 61.300 0.261 0.000 1.353 560 I CB -0.232 37.786 38.000 0.031 0.000 1.063 560 I HN 0.239 8.503 8.210 0.091 0.000 0.408 561 Q N -0.780 119.103 119.800 0.139 0.000 2.291 561 Q HA -0.246 4.396 4.340 0.147 -0.214 0.206 561 Q C 2.437 178.491 176.000 0.090 0.000 0.976 561 Q CA 2.450 58.316 55.803 0.104 0.000 0.875 561 Q CB 0.020 28.772 28.738 0.023 0.000 0.927 561 Q HN 0.085 8.404 8.270 0.082 0.000 0.450 562 R N -1.940 118.607 120.500 0.078 0.000 2.096 562 R HA -0.195 4.164 4.340 0.031 0.000 0.235 562 R C 1.479 177.790 176.300 0.019 0.000 1.127 562 R CA 2.190 58.316 56.100 0.043 0.000 0.968 562 R CB -0.112 30.209 30.300 0.035 0.000 0.861 562 R HN 0.148 8.447 8.270 0.086 0.023 0.440 563 K N -1.507 118.898 120.400 0.008 0.000 2.276 563 K HA -0.012 4.208 4.320 -0.166 0.000 0.198 563 K C 0.625 177.063 176.600 -0.270 0.000 1.052 563 K CA 0.680 56.843 56.287 -0.207 0.000 0.984 563 K CB 1.884 34.159 32.500 -0.375 0.000 0.836 563 K HN -0.380 7.839 8.250 0.095 0.088 0.490 564 Y N -0.868 119.574 120.300 0.235 0.000 2.638 564 Y HA 0.230 5.088 4.550 0.515 0.000 0.367 564 Y C -0.598 175.417 175.900 0.191 0.000 1.001 564 Y CA -1.524 56.804 58.100 0.380 0.000 1.133 564 Y CB -1.291 37.501 38.460 0.553 0.000 1.199 564 Y HN 0.275 8.619 8.280 0.282 0.105 0.642 565 K N 3.130 123.650 120.400 0.201 0.000 2.137 565 K HA -0.104 4.253 4.320 0.062 0.000 0.202 565 K C 0.934 177.537 176.600 0.004 0.000 1.052 565 K CA 1.964 58.299 56.287 0.080 0.000 0.961 565 K CB 0.057 32.588 32.500 0.052 0.000 0.741 565 K HN 0.016 8.372 8.250 0.176 0.000 0.452 566 G N -0.728 108.083 108.800 0.019 0.000 2.469 566 G HA2 -0.236 3.708 3.960 -0.027 0.000 0.220 566 G HA3 -0.236 3.732 3.960 0.012 0.000 0.220 566 G C -0.439 174.282 174.900 -0.297 0.000 1.136 566 G CA 0.651 45.705 45.100 -0.077 0.000 0.759 566 G HN 0.010 8.390 8.290 0.149 0.000 0.562 567 I N -1.182 119.021 120.570 -0.611 0.000 2.752 567 I HA -0.102 3.750 4.170 -0.530 0.000 0.287 567 I C -0.957 175.014 176.117 -0.244 0.000 1.188 567 I CA -0.090 60.885 61.300 -0.543 0.000 1.427 567 I CB 0.964 38.581 38.000 -0.638 0.000 1.365 567 I HN -0.620 7.178 8.210 -0.652 0.022 0.585 568 K N 7.394 127.678 120.400 -0.192 0.000 2.118 568 K HA 0.071 4.283 4.320 -0.180 0.000 0.267 568 K C -0.799 175.640 176.600 -0.269 0.000 0.991 568 K CA -1.771 54.406 56.287 -0.182 0.000 0.916 568 K CB 0.862 33.283 32.500 -0.131 0.000 1.041 568 K HN 0.040 8.186 8.250 -0.174 0.000 0.455 569 I N 1.538 121.883 120.570 -0.375 0.000 2.325 569 I HA 0.020 3.523 4.170 -1.112 0.000 0.291 569 I C -0.740 175.093 176.117 -0.473 0.000 1.019 569 I CA -1.073 59.820 61.300 -0.678 0.000 1.302 569 I CB -0.905 36.720 38.000 -0.624 0.000 1.401 569 I HN 0.066 8.100 8.210 -0.293 0.000 0.485 570 Q N 6.499 126.013 119.800 -0.477 0.000 2.353 570 Q HA 0.172 4.395 4.340 -0.195 0.000 0.275 570 Q C -2.146 173.778 176.000 -0.126 0.000 1.029 570 Q CA -2.169 53.505 55.803 -0.215 0.000 0.848 570 Q CB 2.896 31.574 28.738 -0.100 0.000 1.390 570 Q HN 0.000 7.823 8.270 -0.745 0.000 0.401 571 E N 2.163 122.314 120.200 -0.081 0.000 2.265 571 E HA -0.306 4.139 4.350 -0.027 -0.111 0.272 571 E C -0.228 176.354 176.600 -0.030 0.000 1.067 571 E CA 0.461 56.830 56.400 -0.052 0.000 0.900 571 E CB 0.050 29.713 29.700 -0.061 0.000 1.017 571 E HN 0.398 8.707 8.360 -0.085 0.000 0.431 572 G N 3.808 112.570 108.800 -0.064 0.000 2.362 572 G HA2 -0.182 3.810 3.960 0.054 0.000 0.288 572 G HA3 -0.182 3.856 3.960 0.129 0.000 0.288 572 G C -2.486 172.556 174.900 0.237 0.000 1.305 572 G CA -0.561 44.575 45.100 0.060 0.000 0.910 572 G HN -0.370 7.857 8.290 -0.105 0.000 0.518 573 I N 0.362 121.178 120.570 0.411 0.000 2.588 573 I HA 0.277 4.933 4.170 0.483 -0.196 0.283 573 I C 0.557 176.848 176.117 0.290 0.000 1.119 573 I CA 0.129 61.662 61.300 0.388 0.000 1.419 573 I CB 0.119 38.288 38.000 0.282 0.000 1.394 573 I HN 0.067 8.496 8.210 0.366 0.000 0.562 574 V N 8.671 128.766 119.914 0.300 0.000 2.419 574 V HA 0.101 4.378 4.120 0.263 0.000 0.287 574 V C -1.981 174.259 176.094 0.242 0.000 1.017 574 V CA -0.987 61.503 62.300 0.318 0.000 0.844 574 V CB 2.776 34.904 31.823 0.508 0.000 1.011 574 V HN 0.774 9.042 8.190 0.297 0.100 0.429 575 D N 10.081 130.591 120.400 0.183 0.000 2.494 575 D HA 0.086 4.756 4.640 0.051 0.000 0.217 575 D C -1.686 174.732 176.300 0.197 0.000 1.153 575 D CA -0.456 53.616 54.000 0.119 0.000 0.954 575 D CB -1.192 39.655 40.800 0.078 0.000 1.034 575 D HN 0.291 8.772 8.370 0.185 0.000 0.518 576 Y N 6.784 127.095 120.300 0.018 0.000 2.325 576 Y HA 0.092 4.676 4.550 0.057 0.000 0.336 576 Y C -0.608 175.253 175.900 -0.065 0.000 1.130 576 Y CA 0.052 58.184 58.100 0.053 0.000 1.264 576 Y CB 1.140 39.701 38.460 0.167 0.000 1.128 576 Y HN -0.534 7.806 8.280 0.100 0.000 0.469 577 G N 8.830 117.473 108.800 -0.262 0.000 3.444 577 G HA2 -0.413 3.441 3.960 -0.177 0.000 0.222 577 G HA3 -0.413 3.499 3.960 -0.079 0.000 0.222 577 G C -1.828 172.873 174.900 -0.332 0.000 1.358 577 G CA 0.613 45.578 45.100 -0.226 0.000 0.880 577 G HN 0.455 8.606 8.290 -0.232 0.000 0.555 578 V N 2.543 121.995 119.914 -0.769 0.000 2.524 578 V HA 0.112 3.948 4.120 -0.473 0.000 0.297 578 V C -1.014 174.452 176.094 -1.047 0.000 1.035 578 V CA -1.586 60.185 62.300 -0.882 0.000 0.867 578 V CB 2.208 33.388 31.823 -1.071 0.000 1.004 578 V HN -0.420 7.071 8.190 -1.063 0.061 0.426 579 R N 6.728 126.949 120.500 -0.464 0.000 2.633 579 R HA -0.200 4.028 4.340 -0.186 0.000 0.357 579 R C -0.661 175.556 176.300 -0.138 0.000 0.923 579 R CA 1.231 57.191 56.100 -0.234 0.000 1.046 579 R CB -0.871 29.367 30.300 -0.103 0.000 0.924 579 R HN 0.382 8.458 8.270 -0.323 0.000 0.413 580 F N 4.650 124.559 119.950 -0.068 0.000 2.425 580 F HA 0.654 5.262 4.527 -0.213 -0.209 0.331 580 F C -0.779 174.978 175.800 -0.073 0.000 1.085 580 F CA -2.888 54.986 58.000 -0.209 0.000 1.028 580 F CB 2.829 41.578 39.000 -0.418 0.000 1.177 580 F HN 0.759 9.098 8.300 0.064 0.000 0.487 581 F N 3.493 123.391 119.950 -0.087 0.000 2.676 581 F HA 0.482 5.229 4.527 0.047 -0.192 0.371 581 F C -2.111 173.680 175.800 -0.015 0.000 1.141 581 F CA -2.226 55.770 58.000 -0.008 0.000 1.133 581 F CB 2.092 41.129 39.000 0.062 0.000 1.376 581 F HN 0.143 8.487 8.300 0.073 0.000 0.491 582 F N 6.807 126.641 119.950 -0.194 0.000 2.471 582 F HA 0.360 4.929 4.527 -0.224 -0.177 0.353 582 F C -0.408 175.172 175.800 -0.367 0.000 1.113 582 F CA 0.481 58.322 58.000 -0.264 0.000 1.262 582 F CB 0.640 39.501 39.000 -0.232 0.000 1.146 582 F HN 0.085 8.335 8.300 -0.084 0.000 0.578 583 Y N -2.266 117.954 120.300 -0.133 0.000 2.744 583 Y HA 0.491 4.921 4.550 -0.201 0.000 0.330 583 Y C -2.356 173.508 175.900 -0.060 0.000 1.263 583 Y CA -1.826 56.183 58.100 -0.152 0.000 1.065 583 Y CB 2.195 40.574 38.460 -0.134 0.000 1.306 583 Y HN 0.896 8.960 8.280 -0.360 0.000 0.459 584 T N -2.312 112.323 114.554 0.135 0.000 2.823 584 T HA 0.382 4.662 4.350 -0.118 0.000 0.279 584 T C 1.179 175.935 174.700 0.094 0.000 0.998 584 T CA -2.867 59.243 62.100 0.016 0.000 0.994 584 T CB 1.853 70.728 68.868 0.012 0.000 0.960 584 T HN 0.255 8.657 8.240 0.270 0.000 0.448 585 S N 4.161 119.793 115.700 -0.114 0.000 2.447 585 S HA -0.308 3.830 4.470 -0.554 0.000 0.233 585 S C 0.937 175.365 174.600 -0.287 0.000 1.006 585 S CA 2.760 60.731 58.200 -0.381 0.000 0.957 585 S CB -0.104 62.841 63.200 -0.424 0.000 0.773 585 S HN 0.494 8.709 8.310 -0.159 0.000 0.507 586 K N -1.080 119.272 120.400 -0.080 0.000 2.288 586 K HA -0.105 4.213 4.320 -0.004 0.000 0.201 586 K C 0.641 177.285 176.600 0.073 0.000 1.048 586 K CA 0.470 56.756 56.287 -0.002 0.000 0.956 586 K CB -0.139 32.361 32.500 -0.001 0.000 0.746 586 K HN -0.252 7.925 8.250 -0.067 0.032 0.461 587 E N 0.768 121.035 120.200 0.111 0.000 2.437 587 E HA -0.017 4.392 4.350 0.098 0.000 0.263 587 E C -2.084 174.620 176.600 0.174 0.000 1.030 587 E CA -0.747 55.735 56.400 0.137 0.000 0.934 587 E CB 0.153 29.946 29.700 0.154 0.000 0.943 587 E HN -0.855 7.424 8.360 0.103 0.143 0.444 588 P HA -0.056 4.434 4.420 0.117 0.000 0.267 588 P C 0.161 177.465 177.300 0.007 0.000 1.205 588 P CA 0.122 63.273 63.100 0.084 0.000 0.765 588 P CB 0.459 32.197 31.700 0.064 0.000 0.828 589 V N 5.554 125.378 119.914 -0.149 0.000 2.278 589 V HA -0.603 3.209 4.120 -0.512 0.000 0.251 589 V C 1.740 177.744 176.094 -0.149 0.000 1.062 589 V CA 4.814 66.894 62.300 -0.367 0.000 1.038 589 V CB -0.339 31.152 31.823 -0.553 0.000 0.646 589 V HN 0.526 8.645 8.190 -0.119 0.000 0.447 590 A N -1.908 120.884 122.820 -0.046 0.000 1.859 590 A HA -0.450 3.860 4.320 -0.018 0.000 0.217 590 A C 2.324 179.896 177.584 -0.019 0.000 1.198 590 A CA 3.792 55.820 52.037 -0.014 0.000 0.629 590 A CB -1.263 17.749 19.000 0.019 0.000 0.830 590 A HN 0.349 8.493 8.150 -0.009 0.000 0.446 591 S N -1.338 114.361 115.700 -0.002 0.000 2.356 591 S HA -0.278 4.199 4.470 0.011 0.000 0.223 591 S C 2.217 176.817 174.600 0.000 0.000 1.032 591 S CA 3.248 61.455 58.200 0.011 0.000 1.005 591 S CB -0.110 63.110 63.200 0.034 0.000 0.867 591 S HN -0.688 7.626 8.310 0.008 0.000 0.449 592 I N 1.868 122.424 120.570 -0.024 0.000 2.286 592 I HA -0.368 3.819 4.170 0.028 0.000 0.248 592 I C 2.067 178.128 176.117 -0.095 0.000 1.115 592 I CA 2.684 63.949 61.300 -0.059 0.000 1.392 592 I CB -0.515 37.392 38.000 -0.156 0.000 1.065 592 I HN 0.093 8.289 8.210 -0.024 0.000 0.418 593 I N 0.002 120.508 120.570 -0.108 0.000 2.179 593 I HA -0.576 3.530 4.170 -0.106 0.000 0.242 593 I C 1.904 177.982 176.117 -0.065 0.000 1.088 593 I CA 4.333 65.579 61.300 -0.091 0.000 1.357 593 I CB -0.239 37.713 38.000 -0.080 0.000 1.051 593 I HN 0.388 8.532 8.210 -0.110 0.000 0.409 594 T N 1.653 116.180 114.554 -0.044 0.000 2.802 594 T HA -0.451 3.877 4.350 -0.038 0.000 0.269 594 T C 1.913 176.586 174.700 -0.045 0.000 1.062 594 T CA 4.432 66.512 62.100 -0.034 0.000 1.133 594 T CB -0.842 68.017 68.868 -0.015 0.000 0.852 594 T HN -0.011 8.206 8.240 -0.039 0.000 0.485 595 K N 0.178 120.553 120.400 -0.041 0.000 2.097 595 K HA -0.171 4.108 4.320 -0.068 0.000 0.206 595 K C 2.442 178.913 176.600 -0.216 0.000 1.049 595 K CA 2.261 58.494 56.287 -0.090 0.000 0.933 595 K CB -0.820 31.691 32.500 0.019 0.000 0.717 595 K HN -0.436 7.685 8.250 -0.016 0.119 0.442 596 L N -2.071 119.043 121.223 -0.182 0.000 2.179 596 L HA -0.239 3.944 4.340 -0.261 0.000 0.208 596 L C 1.857 178.653 176.870 -0.124 0.000 1.096 596 L CA 2.741 57.472 54.840 -0.182 0.000 0.779 596 L CB -0.681 41.303 42.059 -0.125 0.000 0.922 596 L HN -0.022 8.008 8.230 -0.123 0.126 0.443 597 N N -1.344 117.302 118.700 -0.091 0.000 2.188 597 N HA -0.216 4.489 4.740 -0.059 0.000 0.184 597 N C 1.384 176.855 175.510 -0.065 0.000 1.018 597 N CA 2.258 55.269 53.050 -0.065 0.000 0.858 597 N CB -0.138 38.320 38.487 -0.048 0.000 0.989 597 N HN -0.040 8.211 8.380 -0.086 0.077 0.426 598 S N -0.133 115.523 115.700 -0.073 0.000 2.368 598 S HA -0.176 4.266 4.470 -0.046 0.000 0.225 598 S C 1.312 175.869 174.600 -0.071 0.000 1.030 598 S CA 2.354 60.516 58.200 -0.063 0.000 0.999 598 S CB 0.441 63.606 63.200 -0.057 0.000 0.844 598 S HN -0.368 7.892 8.310 -0.083 0.000 0.459 599 L N -0.516 120.645 121.223 -0.104 0.000 2.056 599 L HA -0.227 4.060 4.340 -0.087 0.000 0.207 599 L C 0.548 177.371 176.870 -0.078 0.000 1.078 599 L CA 1.641 56.417 54.840 -0.105 0.000 0.749 599 L CB 0.267 42.227 42.059 -0.165 0.000 0.901 599 L HN -0.890 7.260 8.230 -0.133 0.000 0.433 600 N N -4.364 114.291 118.700 -0.076 0.000 2.741 600 N HA -0.374 4.333 4.740 -0.056 0.000 0.251 600 N C -0.657 174.824 175.510 -0.049 0.000 1.112 600 N CA 1.266 54.282 53.050 -0.056 0.000 0.750 600 N CB -0.890 37.571 38.487 -0.043 0.000 1.119 600 N HN -0.108 8.110 8.380 -0.091 0.107 0.561 601 E N -1.338 118.827 120.200 -0.058 0.000 2.373 601 E HA 0.240 4.567 4.350 -0.037 0.000 0.263 601 E C -2.261 174.318 176.600 -0.034 0.000 1.073 601 E CA -1.741 54.632 56.400 -0.046 0.000 0.894 601 E CB 0.317 29.984 29.700 -0.055 0.000 1.008 601 E HN -0.249 8.023 8.360 -0.078 0.041 0.420 602 P HA 0.083 4.670 4.420 -0.005 -0.169 0.276 602 P C -1.632 175.676 177.300 0.013 0.000 1.235 602 P CA -0.216 62.884 63.100 -0.000 0.000 0.772 602 P CB 0.800 32.508 31.700 0.013 0.000 0.871 603 L N 2.068 123.304 121.223 0.021 0.000 2.279 603 L HA 0.892 5.431 4.340 0.043 -0.173 0.262 603 L C -0.764 176.147 176.870 0.067 0.000 1.019 603 L CA -1.212 53.650 54.840 0.037 0.000 0.823 603 L CB 4.011 46.079 42.059 0.016 0.000 1.358 603 L HN 0.613 8.740 8.230 0.012 0.109 0.432 604 V N -0.445 119.525 119.914 0.095 0.000 2.577 604 V HA 0.482 4.784 4.120 0.032 -0.163 0.294 604 V C -2.206 173.949 176.094 0.101 0.000 1.052 604 V CA -0.791 61.573 62.300 0.108 0.000 0.891 604 V CB 2.379 34.359 31.823 0.262 0.000 1.017 604 V HN -0.167 8.080 8.190 0.095 0.000 0.436 605 T N 6.710 121.290 114.554 0.044 0.000 2.671 605 T HA 0.380 4.790 4.350 0.101 0.000 0.300 605 T C -1.578 173.121 174.700 -0.002 0.000 1.238 605 T CA -2.673 59.463 62.100 0.061 0.000 1.020 605 T CB 1.549 70.469 68.868 0.087 0.000 1.503 605 T HN 0.577 8.807 8.240 -0.017 0.000 0.497 606 M N -1.514 118.098 119.600 0.020 0.000 2.527 606 M HA 0.560 5.161 4.480 -0.123 -0.194 0.283 606 M C -2.334 173.940 176.300 -0.043 0.000 1.188 606 M CA -1.173 54.106 55.300 -0.036 0.000 0.941 606 M CB -0.110 32.509 32.600 0.031 0.000 1.498 606 M HN 0.197 8.531 8.290 0.074 0.000 0.510 607 P HA -0.020 4.374 4.420 -0.043 0.000 0.264 607 P C -1.174 176.177 177.300 0.085 0.000 1.229 607 P CA -0.141 62.926 63.100 -0.056 0.000 0.780 607 P CB -0.401 31.200 31.700 -0.165 0.000 0.808 608 I N 3.348 123.949 120.570 0.053 0.000 2.127 608 I HA -0.275 4.004 4.170 0.181 0.000 0.241 608 I C 1.257 177.370 176.117 -0.007 0.000 1.075 608 I CA 1.946 63.280 61.300 0.057 0.000 1.334 608 I CB 0.237 38.191 38.000 -0.076 0.000 1.040 608 I HN -0.462 7.761 8.210 0.022 0.000 0.405 609 G N -3.034 105.635 108.800 -0.218 0.000 3.209 609 G HA2 -0.081 3.257 3.960 -1.038 0.000 0.274 609 G HA3 -0.081 3.450 3.960 -0.715 0.000 0.274 609 G C -2.226 172.675 174.900 0.003 0.000 0.850 609 G CA -0.496 44.262 45.100 -0.571 0.000 1.907 609 G HN -0.059 8.164 8.290 -0.113 0.000 0.591 610 Y N 3.897 124.211 120.300 0.023 0.000 3.323 610 Y HA 0.309 5.026 4.550 0.279 0.000 0.285 610 Y C -0.145 175.859 175.900 0.174 0.000 1.897 610 Y CA -1.184 57.018 58.100 0.171 0.000 0.959 610 Y CB 1.929 40.468 38.460 0.132 0.000 1.453 610 Y HN -0.585 7.799 8.280 0.235 0.037 0.602 611 V N 0.781 120.468 119.914 -0.378 0.000 2.311 611 V HA -0.420 3.532 4.120 -0.281 0.000 0.256 611 V C 2.363 178.415 176.094 -0.070 0.000 1.077 611 V CA 4.215 66.335 62.300 -0.300 0.000 1.067 611 V CB -0.609 30.962 31.823 -0.420 0.000 0.659 611 V HN 0.399 7.782 8.190 -1.345 0.000 0.451 612 T N -5.091 109.468 114.554 0.009 0.000 2.881 612 T HA -0.318 3.993 4.350 -0.064 0.000 0.270 612 T C 0.466 175.077 174.700 -0.149 0.000 1.068 612 T CA 2.919 65.001 62.100 -0.032 0.000 1.131 612 T CB -0.468 68.420 68.868 0.033 0.000 0.871 612 T HN 0.256 8.534 8.240 0.081 0.011 0.479 613 H N -1.060 117.963 119.070 -0.078 0.000 2.529 613 H HA 0.134 4.633 4.556 -0.095 0.000 0.277 613 H C 0.801 176.148 175.328 0.031 0.000 1.004 613 H CA -0.052 55.903 56.048 -0.154 0.000 1.167 613 H CB 0.177 29.583 29.762 -0.594 0.000 1.445 613 H HN -0.206 7.998 8.280 0.139 0.159 0.554 614 G N -1.945 106.936 108.800 0.136 0.000 2.249 614 G HA2 -0.446 3.555 3.960 0.068 0.000 0.273 614 G HA3 -0.446 3.608 3.960 0.157 0.000 0.273 614 G C -0.678 174.426 174.900 0.340 0.000 1.036 614 G CA 0.758 45.959 45.100 0.168 0.000 0.824 614 G HN -0.225 7.895 8.290 0.048 0.199 0.504 615 F N -0.683 119.303 119.950 0.060 0.000 2.408 615 F HA 0.184 4.753 4.527 0.069 0.000 0.325 615 F C -1.001 174.847 175.800 0.081 0.000 1.082 615 F CA -2.172 55.884 58.000 0.093 0.000 1.032 615 F CB 2.503 41.602 39.000 0.165 0.000 1.259 615 F HN -0.450 7.914 8.300 0.334 0.136 0.503 616 N N -2.538 116.324 118.700 0.269 0.000 2.478 616 N HA 0.012 4.933 4.740 0.302 0.000 0.275 616 N C 0.433 176.196 175.510 0.420 0.000 1.221 616 N CA -0.953 52.261 53.050 0.274 0.000 0.979 616 N CB 1.946 40.486 38.487 0.088 0.000 1.202 616 N HN -0.185 8.292 8.380 0.163 0.000 0.564 617 L N -0.307 121.155 121.223 0.398 0.000 2.156 617 L HA -0.147 4.308 4.340 0.193 0.000 0.208 617 L C 1.338 178.243 176.870 0.059 0.000 1.095 617 L CA 3.001 58.004 54.840 0.272 0.000 0.770 617 L CB 0.347 42.594 42.059 0.312 0.000 0.914 617 L HN 0.458 8.910 8.230 0.370 0.000 0.439 618 E N 0.084 120.068 120.200 -0.359 0.000 2.047 618 E HA -0.452 2.997 4.350 -1.502 0.000 0.191 618 E C 1.890 178.284 176.600 -0.343 0.000 0.987 618 E CA 3.528 59.407 56.400 -0.869 0.000 0.799 618 E CB -0.311 28.812 29.700 -0.963 0.000 0.752 618 E HN -0.257 8.043 8.360 -0.238 -0.083 0.449 619 E N -0.829 119.262 120.200 -0.181 0.000 2.051 619 E HA -0.319 3.924 4.350 -0.178 0.000 0.192 619 E C 2.294 178.973 176.600 0.132 0.000 0.991 619 E CA 2.963 59.288 56.400 -0.125 0.000 0.799 619 E CB -0.234 29.262 29.700 -0.340 0.000 0.748 619 E HN 0.082 8.759 8.360 -0.165 -0.416 0.449 620 A N -0.472 122.535 122.820 0.311 0.000 1.892 620 A HA -0.243 4.455 4.320 0.453 -0.105 0.218 620 A C 2.202 179.928 177.584 0.236 0.000 1.188 620 A CA 3.074 55.332 52.037 0.368 0.000 0.631 620 A CB -0.615 18.601 19.000 0.360 0.000 0.822 620 A HN 0.459 8.692 8.150 0.325 0.112 0.447 621 A N -1.561 121.315 122.820 0.094 0.000 1.845 621 A HA -0.320 3.749 4.320 -0.418 0.000 0.215 621 A C 2.054 179.565 177.584 -0.121 0.000 1.195 621 A CA 3.000 54.899 52.037 -0.230 0.000 0.616 621 A CB -0.503 18.283 19.000 -0.356 0.000 0.832 621 A HN 0.033 8.130 8.150 0.088 0.106 0.443 622 R N -1.990 118.460 120.500 -0.083 0.000 2.081 622 R HA -0.265 4.032 4.340 -0.071 0.000 0.235 622 R C 2.500 178.792 176.300 -0.012 0.000 1.131 622 R CA 2.354 58.417 56.100 -0.061 0.000 0.960 622 R CB -0.906 29.344 30.300 -0.083 0.000 0.856 622 R HN 0.099 8.307 8.270 -0.104 0.000 0.436 623 C N -0.006 119.321 119.300 0.046 0.000 2.422 623 C HA -0.216 4.281 4.460 0.062 0.000 0.279 623 C C 1.872 176.890 174.990 0.047 0.000 1.305 623 C CA 4.122 63.192 59.018 0.087 0.000 1.757 623 C CB -0.069 27.813 27.740 0.237 0.000 1.962 623 C HN 0.431 8.698 8.230 0.062 0.000 0.499 624 M N -0.800 118.829 119.600 0.049 0.000 2.476 624 M HA -0.248 4.250 4.480 0.031 0.000 0.262 624 M C 1.586 177.891 176.300 0.008 0.000 1.079 624 M CA 2.156 57.482 55.300 0.043 0.000 1.104 624 M CB -0.667 32.005 32.600 0.120 0.000 1.409 624 M HN -0.300 7.898 8.290 0.060 0.128 0.467 625 R N -1.704 118.788 120.500 -0.013 0.000 2.237 625 R HA -0.242 4.084 4.340 -0.023 0.000 0.219 625 R C 0.681 176.973 176.300 -0.014 0.000 1.080 625 R CA 2.560 58.648 56.100 -0.021 0.000 0.995 625 R CB -0.474 29.808 30.300 -0.030 0.000 0.875 625 R HN -0.427 7.678 8.270 -0.017 0.155 0.462 626 S N -2.701 112.993 115.700 -0.009 0.000 2.561 626 S HA -0.145 4.318 4.470 -0.012 0.000 0.225 626 S C -0.034 174.556 174.600 -0.017 0.000 0.977 626 S CA 0.718 58.911 58.200 -0.011 0.000 0.926 626 S CB 0.280 63.476 63.200 -0.006 0.000 0.769 626 S HN -0.686 7.473 8.310 -0.003 0.149 0.533 627 L N 1.202 122.415 121.223 -0.016 0.000 2.397 627 L HA -0.153 4.362 4.340 -0.031 -0.193 0.271 627 L C -0.900 175.957 176.870 -0.022 0.000 1.148 627 L CA 0.578 55.405 54.840 -0.023 0.000 0.825 627 L CB 1.078 43.127 42.059 -0.016 0.000 1.117 627 L HN -0.512 7.523 8.230 -0.010 0.190 0.456 628 K N 4.274 124.657 120.400 -0.028 0.000 2.474 628 K HA 0.142 4.448 4.320 -0.024 0.000 0.204 628 K C 0.212 176.795 176.600 -0.030 0.000 1.220 628 K CA -0.653 55.618 56.287 -0.027 0.000 0.966 628 K CB 1.645 34.129 32.500 -0.026 0.000 1.049 628 K HN 0.667 9.310 8.250 -0.033 -0.413 0.554 629 A N 2.348 125.147 122.820 -0.035 0.000 2.332 629 A HA 0.324 4.823 4.320 -0.035 -0.200 0.258 629 A C -1.922 175.644 177.584 -0.029 0.000 1.087 629 A CA -2.426 49.590 52.037 -0.036 0.000 0.802 629 A CB -0.280 18.692 19.000 -0.047 0.000 1.042 629 A HN -0.602 7.680 8.150 -0.038 -0.155 0.489 630 P HA 0.105 4.509 4.420 -0.028 0.000 0.274 630 P C -2.108 175.181 177.300 -0.018 0.000 1.470 630 P CA -0.339 62.746 63.100 -0.025 0.000 1.001 630 P CB -0.552 31.133 31.700 -0.025 0.000 1.332 631 A N 6.030 128.837 122.820 -0.021 0.000 2.292 631 A HA 0.222 4.609 4.320 -0.008 -0.072 0.319 631 A C -0.924 176.630 177.584 -0.049 0.000 1.206 631 A CA -1.709 50.315 52.037 -0.022 0.000 0.835 631 A CB 1.628 20.616 19.000 -0.019 0.000 1.164 631 A HN -0.101 8.037 8.150 -0.020 0.000 0.505 632 V N 2.825 122.699 119.914 -0.068 0.000 2.740 632 V HA -0.098 4.093 4.120 -0.190 -0.185 0.303 632 V C -0.354 175.622 176.094 -0.198 0.000 1.054 632 V CA 1.003 63.196 62.300 -0.178 0.000 1.106 632 V CB 0.536 32.206 31.823 -0.256 0.000 0.957 632 V HN 0.233 8.291 8.190 -0.025 0.116 0.486 633 V N 7.214 126.957 119.914 -0.285 0.000 2.357 633 V HA 0.319 4.455 4.120 -0.225 -0.151 0.281 633 V C -1.274 174.575 176.094 -0.409 0.000 1.015 633 V CA -1.586 60.528 62.300 -0.310 0.000 0.827 633 V CB 0.656 32.271 31.823 -0.347 0.000 1.018 633 V HN -0.022 7.968 8.190 -0.332 0.000 0.432 634 S N 7.048 122.555 115.700 -0.321 0.000 2.411 634 S HA 0.168 4.596 4.470 -0.389 -0.192 0.304 634 S C 0.561 175.018 174.600 -0.238 0.000 1.098 634 S CA -0.150 57.880 58.200 -0.282 0.000 1.068 634 S CB -0.549 62.578 63.200 -0.122 0.000 1.032 634 S HN 0.480 8.532 8.310 -0.225 0.122 0.511 635 V N 1.615 121.352 119.914 -0.294 0.000 3.546 635 V HA 0.171 4.141 4.120 -0.250 0.000 0.296 635 V C 0.335 176.380 176.094 -0.080 0.000 1.082 635 V CA -1.485 60.679 62.300 -0.227 0.000 1.086 635 V CB 0.751 32.418 31.823 -0.259 0.000 1.174 635 V HN 0.353 8.349 8.190 -0.324 0.000 0.464 636 S N -0.498 115.197 115.700 -0.009 0.000 2.368 636 S HA -0.272 4.230 4.470 0.053 0.000 0.224 636 S C -0.372 174.246 174.600 0.030 0.000 1.029 636 S CA 2.038 60.264 58.200 0.044 0.000 0.988 636 S CB 0.125 63.379 63.200 0.090 0.000 0.838 636 S HN 0.550 8.857 8.310 -0.005 0.000 0.462 637 S N -3.139 112.568 115.700 0.012 0.000 2.548 637 S HA 0.363 4.851 4.470 0.030 0.000 0.286 637 S C -1.848 172.753 174.600 0.001 0.000 1.098 637 S CA -2.241 55.971 58.200 0.020 0.000 0.930 637 S CB 2.488 65.707 63.200 0.031 0.000 1.070 637 S HN -0.589 7.722 8.310 0.001 0.000 0.480 638 P HA -0.022 4.390 4.420 -0.013 0.000 0.221 638 P C 0.495 177.792 177.300 -0.005 0.000 1.150 638 P CA 1.890 64.991 63.100 0.001 0.000 0.800 638 P CB 0.372 32.083 31.700 0.018 0.000 0.787 639 D N -2.937 117.464 120.400 0.002 0.000 2.224 639 D HA -0.229 4.408 4.640 -0.005 0.000 0.205 639 D C 1.433 177.729 176.300 -0.006 0.000 0.965 639 D CA 2.600 56.599 54.000 -0.001 0.000 0.852 639 D CB 0.035 40.841 40.800 0.009 0.000 0.947 639 D HN 0.250 8.613 8.370 0.010 0.013 0.494 640 A N -0.961 121.858 122.820 -0.002 0.000 2.066 640 A HA -0.105 4.224 4.320 0.014 0.000 0.218 640 A C 1.538 179.114 177.584 -0.014 0.000 1.157 640 A CA 2.143 54.181 52.037 0.001 0.000 0.670 640 A CB -0.374 18.630 19.000 0.007 0.000 0.804 640 A HN -0.644 7.357 8.150 0.000 0.149 0.453 641 V N -0.750 119.143 119.914 -0.036 0.000 2.233 641 V HA -0.461 3.615 4.120 -0.073 0.000 0.247 641 V C 1.817 177.911 176.094 0.001 0.000 1.050 641 V CA 4.697 66.972 62.300 -0.042 0.000 1.010 641 V CB -0.884 30.904 31.823 -0.059 0.000 0.637 641 V HN -0.498 7.529 8.190 -0.035 0.142 0.444 642 T N 0.434 114.973 114.554 -0.025 0.000 2.720 642 T HA -0.338 3.989 4.350 -0.037 0.000 0.268 642 T C 2.095 176.732 174.700 -0.105 0.000 1.037 642 T CA 5.348 67.419 62.100 -0.048 0.000 1.144 642 T CB -0.518 68.323 68.868 -0.045 0.000 0.864 642 T HN 0.004 8.227 8.240 -0.028 0.000 0.444 643 T N 4.882 119.362 114.554 -0.124 0.000 2.652 643 T HA -0.408 3.725 4.350 -0.362 0.000 0.267 643 T C 1.452 175.869 174.700 -0.471 0.000 1.039 643 T CA 4.733 66.660 62.100 -0.288 0.000 1.153 643 T CB -0.321 68.459 68.868 -0.147 0.000 0.863 643 T HN -0.709 7.414 8.240 -0.070 0.075 0.428 644 Y N 2.594 122.736 120.300 -0.262 0.000 2.181 644 Y HA -0.487 4.128 4.550 0.108 0.000 0.288 644 Y C 1.209 177.046 175.900 -0.106 0.000 1.146 644 Y CA 3.846 61.889 58.100 -0.095 0.000 1.164 644 Y CB 0.078 38.506 38.460 -0.053 0.000 0.982 644 Y HN -0.066 8.262 8.280 0.079 0.000 0.515 645 N N 0.091 118.792 118.700 0.001 0.000 2.084 645 N HA -0.389 4.323 4.740 -0.047 0.000 0.190 645 N C 2.472 177.891 175.510 -0.152 0.000 1.030 645 N CA 3.161 56.176 53.050 -0.058 0.000 0.849 645 N CB -0.596 37.886 38.487 -0.009 0.000 1.012 645 N HN 0.011 8.438 8.380 0.078 0.000 0.423 646 G N 0.414 109.085 108.800 -0.215 0.000 2.599 646 G HA2 -0.382 3.485 3.960 -0.155 0.000 0.219 646 G HA3 -0.382 3.414 3.960 -0.358 -0.051 0.219 646 G C 2.039 176.825 174.900 -0.190 0.000 1.193 646 G CA 2.474 47.426 45.100 -0.247 0.000 0.778 646 G HN 0.432 8.596 8.290 -0.211 0.000 0.589 647 Y N 2.144 122.360 120.300 -0.140 0.000 2.145 647 Y HA -0.158 4.321 4.550 -0.118 0.000 0.286 647 Y C 3.011 178.782 175.900 -0.216 0.000 1.145 647 Y CA 0.845 58.840 58.100 -0.175 0.000 1.148 647 Y CB -1.032 37.300 38.460 -0.215 0.000 0.981 647 Y HN -0.551 7.282 8.280 -0.630 0.068 0.507 648 L N -0.650 120.473 121.223 -0.167 0.000 2.013 648 L HA -0.377 3.860 4.340 -0.173 0.000 0.212 648 L C 2.793 179.611 176.870 -0.087 0.000 1.073 648 L CA 3.271 58.005 54.840 -0.175 0.000 0.753 648 L CB -1.350 40.573 42.059 -0.226 0.000 0.890 648 L HN 0.089 8.137 8.230 -0.304 0.000 0.432 649 T N -0.808 113.703 114.554 -0.073 0.000 2.614 649 T HA -0.338 3.987 4.350 -0.041 0.000 0.263 649 T C 0.691 175.373 174.700 -0.030 0.000 1.055 649 T CA 2.797 64.870 62.100 -0.046 0.000 1.162 649 T CB 0.029 68.871 68.868 -0.045 0.000 0.863 649 T HN 0.061 8.246 8.240 -0.092 0.000 0.414 650 S N 3.036 118.726 115.700 -0.017 0.000 3.242 650 S HA -0.373 4.103 4.470 0.009 0.000 0.357 650 S C -0.986 173.609 174.600 -0.008 0.000 0.897 650 S CA 1.547 59.747 58.200 -0.000 0.000 1.349 650 S CB -0.991 62.215 63.200 0.010 0.000 0.981 650 S HN -0.044 8.252 8.310 -0.023 0.000 0.558 651 S N 0.000 115.693 115.700 -0.012 0.000 2.498 651 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 651 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 651 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 651 S HN 0.000 8.301 8.310 -0.015 0.000 0.517