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 2rnk_12_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 XXXXXXXVLP SEAPNAKEEI LGTVSWNLRE 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 3.963 3.960 0.004 0.000 0.244 -4 G C 0.000 174.900 174.900 0.000 0.000 0.946 -4 G CA 0.000 45.106 45.100 0.010 0.000 0.502 -3 S N -0.014 115.695 115.700 0.016 0.000 2.537 -3 S HA 0.208 4.612 4.470 -0.110 0.000 0.270 -3 S C -0.801 173.827 174.600 0.047 0.000 1.142 -3 S CA 0.061 58.261 58.200 -0.000 0.000 0.870 -3 S CB 1.512 64.782 63.200 0.116 0.000 1.112 -3 S HN -0.289 8.043 8.310 0.037 0.000 0.466 -2 H N 0.515 119.592 119.070 0.011 0.000 2.385 -2 H HA -0.318 4.241 4.556 0.005 0.000 0.319 -2 H C -0.936 174.402 175.328 0.017 0.000 0.985 -2 H CA 0.599 56.653 56.048 0.010 0.000 1.067 -2 H CB -0.841 28.925 29.762 0.006 0.000 1.610 -2 H HN 0.315 8.247 8.280 -0.580 0.000 0.361 514 L N 1.888 123.122 121.223 0.018 0.000 2.309 514 L HA 0.520 4.860 4.340 0.001 0.000 0.261 514 L C -1.388 175.484 176.870 0.003 0.000 1.021 514 L CA -1.566 53.278 54.840 0.006 0.000 0.823 514 L CB 1.340 43.401 42.059 0.003 0.000 1.366 514 L HN -0.040 8.204 8.230 0.023 0.000 0.423 515 P HA 0.188 4.602 4.420 -0.010 0.000 0.249 515 P C -1.239 176.055 177.300 -0.010 0.000 1.241 515 P CA 0.406 63.499 63.100 -0.012 0.000 0.781 515 P CB 0.775 32.463 31.700 -0.020 0.000 1.088 516 S N -3.211 112.486 115.700 -0.006 0.000 2.596 516 S HA 0.091 4.555 4.470 -0.009 0.000 0.270 516 S C -1.417 173.181 174.600 -0.002 0.000 1.155 516 S CA -1.211 56.985 58.200 -0.007 0.000 0.827 516 S CB 2.261 65.456 63.200 -0.008 0.000 1.130 516 S HN -0.731 7.464 8.310 -0.002 0.114 0.467 517 E N 2.535 122.733 120.200 -0.003 0.000 2.879 517 E HA 0.178 4.529 4.350 0.002 0.000 0.206 517 E C -1.209 175.389 176.600 -0.003 0.000 0.969 517 E CA -0.096 56.304 56.400 -0.001 0.000 1.496 517 E CB 1.203 30.903 29.700 0.000 0.000 1.454 517 E HN 0.355 8.711 8.360 -0.006 0.000 0.750 518 A N -0.096 122.721 122.820 -0.005 0.000 2.522 518 A HA 0.204 4.521 4.320 -0.005 0.000 0.294 518 A C -2.608 174.972 177.584 -0.007 0.000 1.001 518 A CA -0.744 51.290 52.037 -0.005 0.000 0.642 518 A CB 0.116 19.114 19.000 -0.004 0.000 1.326 518 A HN -0.223 7.923 8.150 -0.007 0.000 0.435 519 P HA 0.096 4.512 4.420 -0.007 0.000 0.282 519 P C -1.705 175.591 177.300 -0.006 0.000 1.286 519 P CA -0.306 62.790 63.100 -0.006 0.000 0.777 519 P CB 0.652 32.349 31.700 -0.005 0.000 1.184 520 N N -2.305 116.392 118.700 -0.005 0.000 4.268 520 N HA -0.203 4.535 4.740 -0.002 0.000 0.332 520 N C -2.512 172.995 175.510 -0.005 0.000 2.196 520 N CA 0.076 53.124 53.050 -0.004 0.000 2.816 520 N CB 0.001 38.485 38.487 -0.004 0.000 0.347 520 N HN 0.108 8.485 8.380 -0.005 0.000 0.618 521 A N 0.846 123.665 122.820 -0.002 0.000 2.587 521 A HA 0.317 4.635 4.320 -0.003 0.000 0.293 521 A C -1.988 175.599 177.584 0.006 0.000 1.087 521 A CA -0.425 51.612 52.037 -0.000 0.000 0.692 521 A CB 1.797 20.796 19.000 -0.001 0.000 1.291 521 A HN 0.066 8.216 8.150 0.000 0.000 0.407 522 K N -0.042 120.365 120.400 0.012 0.000 2.439 522 K HA 0.357 4.688 4.320 0.018 0.000 0.260 522 K C -0.863 175.756 176.600 0.032 0.000 1.032 522 K CA -0.933 55.368 56.287 0.022 0.000 0.882 522 K CB 2.241 34.757 32.500 0.027 0.000 1.420 522 K HN 0.700 8.957 8.250 0.011 0.000 0.455 523 E N 1.904 122.127 120.200 0.039 0.000 2.585 523 E HA -0.038 4.337 4.350 0.041 0.000 0.256 523 E C -1.150 175.498 176.600 0.080 0.000 1.383 523 E CA 0.537 56.966 56.400 0.049 0.000 1.029 523 E CB 0.473 30.197 29.700 0.041 0.000 1.044 523 E HN 0.102 8.483 8.360 0.035 0.000 0.595 524 E N -2.079 118.175 120.200 0.090 0.000 2.336 524 E HA 0.141 4.620 4.350 0.216 0.000 0.267 524 E C -0.823 175.847 176.600 0.117 0.000 0.906 524 E CA -1.024 55.462 56.400 0.144 0.000 0.781 524 E CB 1.706 31.482 29.700 0.127 0.000 1.261 524 E HN 0.135 8.536 8.360 0.068 0.000 0.436 525 I N 0.373 121.023 120.570 0.134 0.000 2.846 525 I HA 0.359 4.549 4.170 0.034 0.000 0.307 525 I C -1.592 174.521 176.117 -0.007 0.000 1.053 525 I CA -0.378 60.947 61.300 0.041 0.000 1.050 525 I CB 1.855 39.892 38.000 0.062 0.000 1.239 525 I HN 0.172 8.526 8.210 0.239 0.000 0.439 526 L N 0.352 121.532 121.223 -0.072 0.000 2.630 526 L HA 0.224 4.507 4.340 -0.094 0.000 0.249 526 L C -0.807 175.957 176.870 -0.177 0.000 1.130 526 L CA -0.911 53.871 54.840 -0.096 0.000 0.987 526 L CB 2.779 44.818 42.059 -0.033 0.000 1.575 526 L HN -0.027 8.154 8.230 -0.082 0.000 0.386 527 G N -1.460 107.251 108.800 -0.150 0.000 2.660 527 G HA2 -0.251 3.653 3.960 -0.093 0.000 0.215 527 G HA3 -0.251 3.625 3.960 -0.139 0.000 0.215 527 G C -1.426 173.329 174.900 -0.241 0.000 1.345 527 G CA -0.529 44.481 45.100 -0.151 0.000 0.877 527 G HN 0.212 8.439 8.290 -0.105 0.000 0.549 528 T N 2.096 116.520 114.554 -0.217 0.000 2.733 528 T HA 0.510 4.841 4.350 -0.384 -0.211 0.294 528 T C 0.168 174.654 174.700 -0.356 0.000 0.956 528 T CA 0.248 62.165 62.100 -0.306 0.000 0.987 528 T CB 0.181 68.917 68.868 -0.221 0.000 0.920 528 T HN -0.017 8.134 8.240 -0.148 0.000 0.470 529 V N 4.038 123.641 119.914 -0.520 0.000 3.158 529 V HA 0.647 4.531 4.120 -0.394 0.000 0.315 529 V C -1.019 174.819 176.094 -0.425 0.000 1.148 529 V CA -3.461 58.480 62.300 -0.599 0.000 1.042 529 V CB 3.058 34.131 31.823 -1.251 0.000 1.101 529 V HN 0.554 8.392 8.190 -0.587 0.000 0.448 530 S N -2.097 113.463 115.700 -0.233 0.000 2.506 530 S HA 0.262 4.691 4.470 -0.069 0.000 0.245 530 S C -0.682 174.022 174.600 0.172 0.000 1.088 530 S CA -0.654 57.528 58.200 -0.029 0.000 1.099 530 S CB 0.173 63.377 63.200 0.006 0.000 0.805 530 S HN -0.076 8.118 8.310 -0.193 0.000 0.461 531 W N 1.432 122.706 121.300 -0.043 0.000 1.779 531 W HA -0.040 4.612 4.660 -0.013 0.000 0.531 531 W C -0.161 176.352 176.519 -0.010 0.000 2.111 531 W CA -0.723 56.609 57.345 -0.022 0.000 2.396 531 W CB -0.201 29.245 29.460 -0.023 0.000 1.997 531 W HN -0.545 7.535 8.180 -0.043 0.075 0.791 532 N N -4.640 114.226 118.700 0.277 0.000 2.702 532 N HA -0.064 4.752 4.740 0.127 0.000 0.357 532 N C -1.393 174.211 175.510 0.157 0.000 0.955 532 N CA 0.742 53.888 53.050 0.160 0.000 1.723 532 N CB 0.258 38.816 38.487 0.117 0.000 0.786 532 N HN -0.061 8.534 8.380 0.358 0.000 1.632 533 L N -1.515 119.794 121.223 0.143 0.000 1.998 533 L HA 0.138 4.594 4.340 0.193 0.000 0.194 533 L C 0.304 177.252 176.870 0.130 0.000 1.198 533 L CA 2.089 57.021 54.840 0.154 0.000 1.134 533 L CB 0.785 42.922 42.059 0.130 0.000 2.366 533 L HN -0.309 7.993 8.230 0.119 0.000 0.504 534 R N 0.477 121.021 120.500 0.074 0.000 2.097 534 R HA -0.385 3.982 4.340 0.044 0.000 0.236 534 R C 2.497 178.783 176.300 -0.023 0.000 1.135 534 R CA 2.829 58.946 56.100 0.027 0.000 0.934 534 R CB -0.897 29.401 30.300 -0.004 0.000 0.846 534 R HN -0.030 8.314 8.270 0.068 -0.033 0.431 535 E N -1.096 119.057 120.200 -0.078 0.000 2.118 535 E HA -0.255 3.886 4.350 -0.348 0.000 0.195 535 E C 2.590 179.027 176.600 -0.272 0.000 0.992 535 E CA 2.935 59.153 56.400 -0.304 0.000 0.804 535 E CB -0.663 28.769 29.700 -0.446 0.000 0.741 535 E HN -0.255 8.376 8.360 -0.033 -0.291 0.458 536 M N -1.008 118.628 119.600 0.060 0.000 2.081 536 M HA -0.249 4.495 4.480 0.440 0.000 0.261 536 M C 2.231 178.626 176.300 0.158 0.000 1.075 536 M CA 2.614 58.064 55.300 0.251 0.000 1.133 536 M CB -0.585 32.200 32.600 0.308 0.000 1.330 536 M HN -0.483 7.754 8.290 0.107 0.118 0.414 537 L N 0.238 121.550 121.223 0.149 0.000 2.011 537 L HA -0.392 4.027 4.340 0.131 0.000 0.225 537 L C 2.376 179.278 176.870 0.053 0.000 1.084 537 L CA 3.811 58.737 54.840 0.144 0.000 0.791 537 L CB -1.553 40.640 42.059 0.223 0.000 0.898 537 L HN 0.531 8.867 8.230 0.176 0.000 0.440 538 A N -1.986 120.833 122.820 -0.003 0.000 1.865 538 A HA -0.298 4.216 4.320 -0.022 -0.208 0.217 538 A C 2.075 179.620 177.584 -0.066 0.000 1.191 538 A CA 2.895 54.901 52.037 -0.051 0.000 0.623 538 A CB -0.863 18.071 19.000 -0.110 0.000 0.826 538 A HN -0.003 8.137 8.150 -0.016 0.000 0.444 539 H N 0.136 119.094 119.070 -0.186 0.000 2.321 539 H HA -0.364 4.119 4.556 -0.121 0.000 0.300 539 H C 2.120 177.434 175.328 -0.023 0.000 1.087 539 H CA 3.364 59.341 56.048 -0.120 0.000 1.319 539 H CB 0.036 29.718 29.762 -0.133 0.000 1.379 539 H HN -0.200 8.016 8.280 -0.106 0.000 0.501 540 A N -1.193 121.602 122.820 -0.042 0.000 1.859 540 A HA -0.458 3.791 4.320 -0.119 0.000 0.217 540 A C 1.958 179.437 177.584 -0.176 0.000 1.198 540 A CA 3.476 55.444 52.037 -0.114 0.000 0.629 540 A CB -0.704 18.231 19.000 -0.110 0.000 0.830 540 A HN 0.449 8.652 8.150 0.089 0.000 0.446 541 E N -1.032 119.090 120.200 -0.131 0.000 2.031 541 E HA -0.402 3.872 4.350 -0.127 0.000 0.193 541 E C 2.623 179.159 176.600 -0.107 0.000 0.994 541 E CA 2.612 58.952 56.400 -0.100 0.000 0.800 541 E CB -0.432 29.260 29.700 -0.012 0.000 0.752 541 E HN 0.218 8.418 8.360 -0.085 0.109 0.447 542 E N 0.391 120.519 120.200 -0.121 0.000 2.065 542 E HA -0.305 3.998 4.350 -0.077 0.000 0.201 542 E C 1.518 178.035 176.600 -0.138 0.000 1.016 542 E CA 2.739 59.069 56.400 -0.117 0.000 0.818 542 E CB -0.054 29.570 29.700 -0.127 0.000 0.749 542 E HN 0.177 8.467 8.360 -0.118 0.000 0.453 543 T N -6.069 108.355 114.554 -0.217 0.000 3.081 543 T HA 0.037 4.305 4.350 -0.138 0.000 0.250 543 T C 0.161 174.777 174.700 -0.140 0.000 1.100 543 T CA -0.167 61.816 62.100 -0.195 0.000 1.038 543 T CB 0.660 69.336 68.868 -0.319 0.000 0.962 543 T HN -0.428 7.632 8.240 -0.301 0.000 0.516 544 R N -1.958 118.460 120.500 -0.137 0.000 3.484 544 R HA -0.458 3.880 4.340 -0.143 -0.084 0.260 544 R C -0.758 175.471 176.300 -0.118 0.000 1.053 544 R CA 1.133 57.158 56.100 -0.124 0.000 0.703 544 R CB -3.234 27.010 30.300 -0.092 0.000 1.089 544 R HN -0.456 7.522 8.270 -0.149 0.203 0.459 545 K N -2.387 117.935 120.400 -0.130 0.000 2.350 545 K HA -0.179 4.101 4.320 -0.067 0.000 0.279 545 K C 0.005 176.555 176.600 -0.083 0.000 1.027 545 K CA -0.174 56.063 56.287 -0.083 0.000 0.969 545 K CB 0.911 33.381 32.500 -0.049 0.000 0.954 545 K HN -0.590 7.542 8.250 -0.174 0.014 0.474 546 L N 3.489 124.676 121.223 -0.061 0.000 2.455 546 L HA -0.047 4.389 4.340 -0.079 -0.144 0.272 546 L C -1.068 175.792 176.870 -0.017 0.000 1.174 546 L CA 0.630 55.437 54.840 -0.056 0.000 0.869 546 L CB 1.144 43.165 42.059 -0.062 0.000 1.130 546 L HN -0.269 7.929 8.230 -0.052 0.000 0.474 547 M N 7.553 127.152 119.600 -0.002 0.000 2.158 547 M HA 0.855 5.636 4.480 0.120 -0.229 0.326 547 M C -2.378 174.147 176.300 0.375 0.000 1.014 547 M CA -3.891 51.472 55.300 0.106 0.000 0.961 547 M CB 1.765 34.290 32.600 -0.124 0.000 1.327 547 M HN 0.659 8.904 8.290 -0.073 0.000 0.393 548 P HA 0.186 5.364 4.420 0.831 -0.260 0.271 548 P C -1.469 176.189 177.300 0.595 0.000 1.216 548 P CA -0.357 63.122 63.100 0.632 0.000 0.776 548 P CB 0.536 32.548 31.700 0.520 0.000 0.881 549 I N 0.516 121.428 120.570 0.570 0.000 2.722 549 I HA 0.234 4.504 4.170 0.168 0.000 0.295 549 I C -1.403 174.424 176.117 -0.484 0.000 1.161 549 I CA -2.200 59.176 61.300 0.127 0.000 1.032 549 I CB 4.393 42.416 38.000 0.039 0.000 1.244 549 I HN 0.594 9.230 8.210 0.711 0.000 0.421 550 C N 4.783 123.772 119.300 -0.519 0.000 2.341 550 C HA 0.245 3.875 4.460 -1.384 0.000 0.338 550 C C 1.163 175.827 174.990 -0.543 0.000 1.257 550 C CA -1.845 56.726 59.018 -0.745 0.000 1.883 550 C CB 2.673 30.248 27.740 -0.274 0.000 2.334 550 C HN 0.715 8.814 8.230 -0.218 0.000 0.524 551 M N 5.686 124.967 119.600 -0.532 0.000 2.659 551 M HA 0.112 4.301 4.480 -0.486 0.000 0.243 551 M C -0.547 175.609 176.300 -0.239 0.000 1.111 551 M CA 1.872 56.928 55.300 -0.407 0.000 1.070 551 M CB -0.407 31.986 32.600 -0.346 0.000 1.525 551 M HN 0.353 8.291 8.290 -0.587 0.000 0.517 552 D N -0.550 119.743 120.400 -0.177 0.000 2.123 552 D HA -0.128 4.455 4.640 -0.094 0.000 0.200 552 D C 0.724 176.968 176.300 -0.094 0.000 0.976 552 D CA 2.314 56.254 54.000 -0.100 0.000 0.831 552 D CB 1.233 42.010 40.800 -0.037 0.000 0.974 552 D HN -0.480 7.695 8.370 -0.199 0.075 0.469 553 V N 2.307 122.157 119.914 -0.106 0.000 2.055 553 V HA -0.028 4.058 4.120 -0.056 0.000 0.248 553 V C -0.229 175.794 176.094 -0.118 0.000 1.476 553 V CA -1.620 60.630 62.300 -0.083 0.000 1.417 553 V CB -0.270 31.525 31.823 -0.047 0.000 1.465 553 V HN -0.728 7.380 8.190 -0.136 0.000 0.502 554 R N 6.198 126.633 120.500 -0.109 0.000 2.139 554 R HA -0.442 3.812 4.340 -0.144 0.000 0.243 554 R C 1.887 178.136 176.300 -0.085 0.000 1.145 554 R CA 2.630 58.664 56.100 -0.109 0.000 0.976 554 R CB -1.000 29.249 30.300 -0.084 0.000 0.866 554 R HN -0.023 8.136 8.270 -0.091 0.056 0.449 555 A N -1.152 121.632 122.820 -0.059 0.000 1.902 555 A HA -0.163 4.136 4.320 -0.034 0.000 0.217 555 A C 1.968 179.530 177.584 -0.036 0.000 1.181 555 A CA 2.530 54.545 52.037 -0.037 0.000 0.623 555 A CB -0.841 18.148 19.000 -0.018 0.000 0.818 555 A HN 0.113 8.213 8.150 -0.054 0.018 0.443 556 I N -1.229 119.314 120.570 -0.045 0.000 2.226 556 I HA -0.529 3.640 4.170 -0.001 0.000 0.245 556 I C 2.233 178.306 176.117 -0.073 0.000 1.100 556 I CA 3.334 64.612 61.300 -0.037 0.000 1.374 556 I CB 0.097 38.078 38.000 -0.032 0.000 1.057 556 I HN -0.601 7.479 8.210 -0.056 0.096 0.413 557 M N -0.640 118.877 119.600 -0.139 0.000 2.213 557 M HA -0.311 4.123 4.480 -0.220 -0.086 0.263 557 M C 2.156 178.396 176.300 -0.101 0.000 1.062 557 M CA 3.433 58.626 55.300 -0.180 0.000 1.105 557 M CB -0.507 31.946 32.600 -0.245 0.000 1.385 557 M HN -0.268 7.931 8.290 -0.152 0.000 0.417 558 A N -2.584 120.193 122.820 -0.072 0.000 2.125 558 A HA -0.202 4.088 4.320 -0.050 0.000 0.219 558 A C 1.293 178.862 177.584 -0.025 0.000 1.156 558 A CA 2.586 54.596 52.037 -0.046 0.000 0.671 558 A CB -0.714 18.264 19.000 -0.037 0.000 0.794 558 A HN 0.014 8.111 8.150 -0.076 0.007 0.459 559 T N 0.569 115.117 114.554 -0.011 0.000 2.781 559 T HA -0.128 4.224 4.350 0.002 0.000 0.252 559 T C 1.593 176.315 174.700 0.038 0.000 1.039 559 T CA 3.601 65.710 62.100 0.015 0.000 1.147 559 T CB 0.369 69.262 68.868 0.042 0.000 0.865 559 T HN -0.461 7.608 8.240 -0.018 0.161 0.423 560 I N 1.545 122.148 120.570 0.056 0.000 2.076 560 I HA -0.655 3.715 4.170 0.335 0.000 0.237 560 I C 1.597 177.803 176.117 0.149 0.000 1.059 560 I CA 5.162 66.550 61.300 0.147 0.000 1.317 560 I CB -0.401 37.552 38.000 -0.079 0.000 1.037 560 I HN -0.733 7.486 8.210 0.016 0.000 0.398 561 Q N -2.338 117.470 119.800 0.014 0.000 2.181 561 Q HA -0.341 3.982 4.340 -0.027 0.000 0.205 561 Q C 2.087 178.084 176.000 -0.005 0.000 0.980 561 Q CA 2.713 58.505 55.803 -0.017 0.000 0.862 561 Q CB -1.041 27.657 28.738 -0.066 0.000 0.905 561 Q HN -0.358 7.884 8.270 -0.047 0.000 0.429 562 R N -2.410 118.083 120.500 -0.011 0.000 2.119 562 R HA -0.244 4.080 4.340 -0.026 0.000 0.222 562 R C 1.808 178.073 176.300 -0.059 0.000 1.088 562 R CA 1.960 58.043 56.100 -0.028 0.000 0.984 562 R CB -0.476 29.806 30.300 -0.030 0.000 0.884 562 R HN -0.368 7.867 8.270 -0.009 0.030 0.447 563 K N -0.544 119.802 120.400 -0.090 0.000 1.973 563 K HA -0.197 3.978 4.320 -0.243 0.000 0.210 563 K C 2.209 178.627 176.600 -0.304 0.000 1.045 563 K CA 2.032 58.157 56.287 -0.269 0.000 0.937 563 K CB 0.467 32.727 32.500 -0.401 0.000 0.721 563 K HN -0.299 7.825 8.250 -0.026 0.110 0.438 564 Y N -1.062 119.271 120.300 0.056 0.000 2.930 564 Y HA -0.038 4.632 4.550 0.201 0.000 0.386 564 Y C -1.458 174.471 175.900 0.048 0.000 1.185 564 Y CA -0.877 57.299 58.100 0.127 0.000 1.922 564 Y CB -2.503 36.057 38.460 0.167 0.000 2.006 564 Y HN 0.159 8.477 8.280 0.064 0.000 0.431 565 K N -0.052 120.418 120.400 0.116 0.000 2.440 565 K HA -0.120 4.363 4.320 0.020 -0.151 0.270 565 K C 1.209 177.890 176.600 0.135 0.000 0.980 565 K CA 1.188 57.519 56.287 0.074 0.000 0.953 565 K CB 0.610 33.140 32.500 0.050 0.000 0.925 565 K HN -0.614 7.611 8.250 0.055 0.059 0.497 566 G N 1.280 110.121 108.800 0.068 0.000 2.358 566 G HA2 -0.407 3.604 3.960 0.085 0.000 0.224 566 G HA3 -0.407 3.702 3.960 0.249 0.000 0.224 566 G C -0.378 174.500 174.900 -0.037 0.000 1.073 566 G CA -0.122 45.042 45.100 0.107 0.000 0.635 566 G HN 0.284 8.588 8.290 0.023 0.000 0.509 567 I N 2.390 122.724 120.570 -0.393 0.000 2.892 567 I HA -0.316 3.488 4.170 -0.611 0.000 0.287 567 I C -1.565 174.405 176.117 -0.244 0.000 1.205 567 I CA 1.292 62.206 61.300 -0.643 0.000 1.409 567 I CB 0.653 37.970 38.000 -1.139 0.000 1.367 567 I HN -0.638 7.243 8.210 -0.412 0.082 0.597 568 K N 7.058 127.365 120.400 -0.156 0.000 3.257 568 K HA 0.185 4.458 4.320 -0.079 0.000 0.196 568 K C -1.295 175.280 176.600 -0.041 0.000 1.089 568 K CA -0.279 55.963 56.287 -0.076 0.000 0.959 568 K CB 0.776 33.249 32.500 -0.045 0.000 0.719 568 K HN -0.017 8.380 8.250 -0.163 -0.245 0.446 569 I N -3.045 117.517 120.570 -0.014 0.000 8.639 569 I HA -0.231 4.078 4.170 0.231 0.000 0.126 569 I C -1.648 174.505 176.117 0.061 0.000 1.762 569 I CA 1.206 62.550 61.300 0.074 0.000 2.170 569 I CB -1.174 36.827 38.000 0.001 0.000 3.695 569 I HN -0.095 8.093 8.210 -0.036 0.000 0.208 570 Q N 3.998 123.871 119.800 0.123 0.000 2.518 570 Q HA 0.117 4.475 4.340 0.031 0.000 0.254 570 Q C -2.362 173.682 176.000 0.073 0.000 0.962 570 Q CA -1.348 54.483 55.803 0.046 0.000 0.982 570 Q CB 1.879 30.608 28.738 -0.015 0.000 1.516 570 Q HN -0.090 8.365 8.270 0.308 0.000 0.426 571 E N 1.669 121.891 120.200 0.037 0.000 2.376 571 E HA -0.179 4.230 4.350 0.099 0.000 0.254 571 E C 0.796 177.371 176.600 -0.041 0.000 1.213 571 E CA -0.429 55.986 56.400 0.026 0.000 0.945 571 E CB 1.103 30.803 29.700 0.000 0.000 1.057 571 E HN 0.113 8.484 8.360 0.017 0.000 0.479 572 G N -0.381 108.364 108.800 -0.093 0.000 2.562 572 G HA2 -0.333 3.476 3.960 -0.253 0.000 0.250 572 G HA3 -0.333 3.589 3.960 -0.063 0.000 0.250 572 G C -1.405 173.442 174.900 -0.088 0.000 1.269 572 G CA -0.431 44.591 45.100 -0.131 0.000 0.919 572 G HN -0.065 8.082 8.290 -0.102 0.081 0.574 573 I N 1.835 122.418 120.570 0.021 0.000 2.406 573 I HA -0.139 4.281 4.170 0.170 -0.148 0.293 573 I C 0.061 176.159 176.117 -0.031 0.000 1.101 573 I CA 0.743 62.091 61.300 0.079 0.000 1.334 573 I CB -0.142 37.932 38.000 0.123 0.000 1.421 573 I HN 0.001 8.230 8.210 0.032 0.000 0.513 574 V N 10.263 130.107 119.914 -0.116 0.000 2.304 574 V HA 0.022 4.058 4.120 -0.140 0.000 0.262 574 V C -1.774 174.303 176.094 -0.029 0.000 1.061 574 V CA -0.846 61.337 62.300 -0.195 0.000 0.872 574 V CB 0.130 31.546 31.823 -0.677 0.000 1.077 574 V HN 0.658 8.687 8.190 -0.083 0.111 0.480 575 D N 8.830 129.233 120.400 0.005 0.000 2.470 575 D HA 0.024 4.662 4.640 -0.004 0.000 0.226 575 D C -1.239 175.094 176.300 0.055 0.000 1.196 575 D CA 0.399 54.406 54.000 0.011 0.000 0.979 575 D CB -0.195 40.596 40.800 -0.014 0.000 1.059 575 D HN 0.324 8.693 8.370 -0.001 0.000 0.515 576 Y N 7.307 127.576 120.300 -0.052 0.000 2.517 576 Y HA 0.148 4.692 4.550 -0.009 0.000 0.346 576 Y C -0.205 175.622 175.900 -0.122 0.000 1.113 576 Y CA -0.272 57.800 58.100 -0.046 0.000 1.295 576 Y CB 0.879 39.307 38.460 -0.052 0.000 1.094 576 Y HN -0.085 8.265 8.280 0.116 0.000 0.608 577 G N 6.111 114.921 108.800 0.018 0.000 2.458 577 G HA2 -0.393 3.653 3.960 0.142 0.000 0.237 577 G HA3 -0.393 3.793 3.960 0.377 0.000 0.237 577 G C -1.091 173.800 174.900 -0.015 0.000 1.113 577 G CA 1.044 46.216 45.100 0.120 0.000 0.655 577 G HN 0.365 8.615 8.290 -0.067 0.000 0.513 578 V N 1.626 121.375 119.914 -0.274 0.000 3.074 578 V HA 0.186 4.152 4.120 -0.256 0.000 0.314 578 V C -1.858 173.998 176.094 -0.397 0.000 1.117 578 V CA -1.805 60.244 62.300 -0.419 0.000 1.014 578 V CB 3.503 34.895 31.823 -0.718 0.000 1.057 578 V HN -0.279 7.620 8.190 -0.291 0.117 0.438 579 R N 2.898 123.172 120.500 -0.377 0.000 2.205 579 R HA 0.284 4.729 4.340 -0.097 -0.163 0.342 579 R C -0.490 175.660 176.300 -0.250 0.000 1.058 579 R CA -1.102 54.875 56.100 -0.205 0.000 0.904 579 R CB -0.513 29.716 30.300 -0.119 0.000 1.089 579 R HN 0.523 8.564 8.270 -0.381 0.000 0.471 580 F N 5.017 124.920 119.950 -0.078 0.000 2.457 580 F HA 0.501 5.272 4.527 0.110 -0.177 0.330 580 F C -0.767 175.079 175.800 0.076 0.000 1.069 580 F CA -1.641 56.356 58.000 -0.004 0.000 1.009 580 F CB 3.591 42.534 39.000 -0.095 0.000 1.276 580 F HN 0.830 9.105 8.300 0.138 0.108 0.492 581 F N 0.976 121.105 119.950 0.299 0.000 2.716 581 F HA 0.483 5.278 4.527 0.147 -0.180 0.354 581 F C -2.489 173.640 175.800 0.548 0.000 1.168 581 F CA -1.687 56.486 58.000 0.288 0.000 1.045 581 F CB 2.682 41.835 39.000 0.254 0.000 1.311 581 F HN -0.041 8.702 8.300 0.739 0.000 0.477 582 F N 7.030 126.946 119.950 -0.057 0.000 2.397 582 F HA 1.213 5.771 4.527 -0.393 -0.266 0.331 582 F C -0.256 175.347 175.800 -0.329 0.000 1.090 582 F CA -3.943 53.902 58.000 -0.258 0.000 1.065 582 F CB 2.075 40.946 39.000 -0.215 0.000 1.184 582 F HN 0.717 8.928 8.300 0.024 0.103 0.499 583 Y N -4.349 115.912 120.300 -0.064 0.000 2.764 583 Y HA 0.298 4.745 4.550 -0.171 0.000 0.331 583 Y C -2.522 173.348 175.900 -0.051 0.000 1.280 583 Y CA -1.270 56.748 58.100 -0.136 0.000 1.065 583 Y CB 1.093 39.436 38.460 -0.195 0.000 1.319 583 Y HN -0.161 7.631 8.280 -0.814 0.000 0.453 584 T N -1.836 112.832 114.554 0.190 0.000 2.811 584 T HA 0.217 4.580 4.350 0.022 0.000 0.309 584 T C 1.082 175.881 174.700 0.165 0.000 1.005 584 T CA -1.661 60.499 62.100 0.100 0.000 0.955 584 T CB -0.157 68.751 68.868 0.066 0.000 0.970 584 T HN -0.142 8.524 8.240 0.260 -0.270 0.496 585 S N 5.604 121.376 115.700 0.120 0.000 2.465 585 S HA -0.364 4.363 4.470 0.429 0.000 0.241 585 S C 0.514 175.135 174.600 0.034 0.000 1.000 585 S CA 2.634 60.943 58.200 0.182 0.000 0.964 585 S CB 0.128 63.377 63.200 0.081 0.000 0.763 585 S HN 0.575 8.903 8.310 0.030 0.000 0.512 586 K N -1.180 119.225 120.400 0.009 0.000 2.209 586 K HA -0.150 4.123 4.320 -0.077 0.000 0.204 586 K C 0.380 176.995 176.600 0.025 0.000 1.048 586 K CA 0.707 56.982 56.287 -0.020 0.000 0.940 586 K CB 0.049 32.544 32.500 -0.010 0.000 0.729 586 K HN -0.372 7.849 8.250 0.024 0.043 0.451 587 E N 0.816 121.074 120.200 0.096 0.000 2.374 587 E HA 0.236 4.636 4.350 0.083 0.000 0.260 587 E C -1.918 174.808 176.600 0.211 0.000 1.101 587 E CA -2.285 54.188 56.400 0.121 0.000 0.907 587 E CB -0.131 29.636 29.700 0.111 0.000 1.014 587 E HN -0.088 8.198 8.360 0.120 0.145 0.427 588 P HA 0.243 4.837 4.420 0.291 0.000 0.276 588 P C 0.528 177.886 177.300 0.096 0.000 1.252 588 P CA -0.767 62.449 63.100 0.192 0.000 0.802 588 P CB 1.570 33.357 31.700 0.145 0.000 1.035 589 V N -0.300 119.612 119.914 -0.004 0.000 2.515 589 V HA -0.477 3.495 4.120 -0.247 0.000 0.250 589 V C 1.768 177.849 176.094 -0.022 0.000 1.058 589 V CA 3.362 65.575 62.300 -0.145 0.000 1.064 589 V CB -0.403 31.270 31.823 -0.250 0.000 0.675 589 V HN 0.320 8.558 8.190 0.081 0.000 0.461 590 A N -1.416 121.439 122.820 0.057 0.000 1.892 590 A HA -0.396 3.951 4.320 0.046 0.000 0.218 590 A C 2.149 179.747 177.584 0.022 0.000 1.188 590 A CA 3.230 55.297 52.037 0.051 0.000 0.631 590 A CB -1.133 17.910 19.000 0.073 0.000 0.822 590 A HN 0.254 8.470 8.150 0.109 0.000 0.447 591 S N -1.065 114.652 115.700 0.028 0.000 2.402 591 S HA -0.221 4.267 4.470 0.029 0.000 0.229 591 S C 2.217 176.820 174.600 0.004 0.000 1.021 591 S CA 3.833 62.049 58.200 0.026 0.000 0.974 591 S CB 0.064 63.291 63.200 0.045 0.000 0.800 591 S HN -0.635 7.606 8.310 0.045 0.096 0.484 592 I N -1.242 119.299 120.570 -0.048 0.000 2.406 592 I HA -0.226 3.936 4.170 -0.013 0.000 0.249 592 I C 0.959 177.024 176.117 -0.086 0.000 1.122 592 I CA 3.361 64.599 61.300 -0.103 0.000 1.431 592 I CB -0.368 37.405 38.000 -0.378 0.000 1.087 592 I HN -0.654 7.521 8.210 -0.058 0.000 0.424 593 I N 1.826 122.348 120.570 -0.080 0.000 2.315 593 I HA -0.548 3.568 4.170 -0.090 0.000 0.248 593 I C 1.864 177.955 176.117 -0.042 0.000 1.117 593 I CA 4.212 65.475 61.300 -0.063 0.000 1.404 593 I CB -0.558 37.422 38.000 -0.034 0.000 1.071 593 I HN -0.252 7.914 8.210 -0.074 0.000 0.419 594 T N 2.291 116.834 114.554 -0.018 0.000 2.607 594 T HA -0.454 3.892 4.350 -0.007 0.000 0.267 594 T C 1.353 176.049 174.700 -0.007 0.000 1.049 594 T CA 5.317 67.414 62.100 -0.005 0.000 1.162 594 T CB -0.630 68.245 68.868 0.012 0.000 0.863 594 T HN 0.214 8.447 8.240 -0.011 0.000 0.424 595 K N 1.220 121.628 120.400 0.014 0.000 2.026 595 K HA -0.270 4.079 4.320 0.048 0.000 0.208 595 K C 2.479 179.050 176.600 -0.049 0.000 1.048 595 K CA 3.062 59.378 56.287 0.048 0.000 0.929 595 K CB -0.106 32.508 32.500 0.190 0.000 0.713 595 K HN -0.792 7.401 8.250 0.019 0.068 0.439 596 L N -2.909 118.215 121.223 -0.164 0.000 2.013 596 L HA -0.499 3.544 4.340 -0.495 0.000 0.212 596 L C 1.966 178.734 176.870 -0.170 0.000 1.073 596 L CA 2.974 57.630 54.840 -0.306 0.000 0.753 596 L CB -0.256 41.623 42.059 -0.300 0.000 0.890 596 L HN 0.203 8.362 8.230 -0.118 0.000 0.432 597 N N -2.556 116.084 118.700 -0.100 0.000 2.244 597 N HA -0.321 4.378 4.740 -0.070 0.000 0.183 597 N C 1.944 177.424 175.510 -0.050 0.000 1.016 597 N CA 2.540 55.551 53.050 -0.065 0.000 0.866 597 N CB -0.654 37.809 38.487 -0.041 0.000 0.980 597 N HN -0.303 8.025 8.380 -0.087 0.000 0.430 598 S N -1.094 114.581 115.700 -0.041 0.000 2.447 598 S HA -0.171 4.289 4.470 -0.017 0.000 0.233 598 S C 1.085 175.667 174.600 -0.029 0.000 1.006 598 S CA 2.312 60.498 58.200 -0.023 0.000 0.957 598 S CB 0.017 63.215 63.200 -0.003 0.000 0.773 598 S HN -0.592 7.593 8.310 -0.043 0.099 0.507 599 L N -2.251 118.937 121.223 -0.059 0.000 2.156 599 L HA -0.200 4.118 4.340 -0.036 0.000 0.208 599 L C -0.290 176.547 176.870 -0.055 0.000 1.095 599 L CA 1.305 56.107 54.840 -0.064 0.000 0.770 599 L CB 0.377 42.361 42.059 -0.125 0.000 0.914 599 L HN -0.630 7.367 8.230 -0.085 0.182 0.439 600 N N -9.063 109.602 118.700 -0.058 0.000 2.965 600 N HA -0.364 4.423 4.740 -0.041 -0.072 0.232 600 N C -0.799 174.684 175.510 -0.044 0.000 0.913 600 N CA 1.213 54.237 53.050 -0.043 0.000 0.981 600 N CB -1.471 37.000 38.487 -0.028 0.000 1.077 600 N HN -0.700 7.511 8.380 -0.069 0.127 0.589 601 E N -1.230 118.934 120.200 -0.060 0.000 2.349 601 E HA 0.241 4.568 4.350 -0.038 0.000 0.262 601 E C -2.232 174.341 176.600 -0.045 0.000 1.088 601 E CA -2.029 54.339 56.400 -0.052 0.000 0.899 601 E CB 0.436 30.097 29.700 -0.065 0.000 1.044 601 E HN -0.210 8.008 8.360 -0.077 0.096 0.420 602 P HA -0.088 4.468 4.420 -0.006 -0.139 0.269 602 P C -1.442 175.853 177.300 -0.009 0.000 1.252 602 P CA 0.010 63.105 63.100 -0.008 0.000 0.780 602 P CB 0.001 31.706 31.700 0.009 0.000 0.829 603 L N 3.885 125.104 121.223 -0.007 0.000 2.416 603 L HA 0.599 5.084 4.340 -0.012 -0.153 0.262 603 L C -0.407 176.494 176.870 0.052 0.000 1.093 603 L CA -1.188 53.653 54.840 0.000 0.000 0.801 603 L CB 2.271 44.316 42.059 -0.023 0.000 1.191 603 L HN 0.543 8.661 8.230 -0.012 0.105 0.459 604 V N -0.761 119.201 119.914 0.080 0.000 2.567 604 V HA 0.316 4.488 4.120 0.088 0.000 0.298 604 V C -2.365 173.803 176.094 0.123 0.000 1.047 604 V CA -1.044 61.336 62.300 0.132 0.000 0.880 604 V CB 3.014 35.010 31.823 0.289 0.000 1.009 604 V HN 0.412 8.639 8.190 0.061 0.000 0.429 605 T N 7.249 121.852 114.554 0.083 0.000 2.661 605 T HA 0.321 4.760 4.350 0.147 0.000 0.305 605 T C -1.948 172.769 174.700 0.028 0.000 1.441 605 T CA -1.939 60.219 62.100 0.096 0.000 0.999 605 T CB 1.732 70.666 68.868 0.111 0.000 1.650 605 T HN 0.015 8.273 8.240 0.030 0.000 0.489 606 M N -0.384 119.239 119.600 0.038 0.000 2.686 606 M HA 0.546 5.178 4.480 -0.105 -0.215 0.262 606 M C -1.273 175.010 176.300 -0.028 0.000 1.139 606 M CA -2.350 52.932 55.300 -0.029 0.000 0.928 606 M CB -0.645 31.965 32.600 0.016 0.000 1.482 606 M HN 0.426 8.771 8.290 0.092 0.000 0.545 607 P HA -0.028 4.436 4.420 0.073 0.000 0.244 607 P C -0.281 177.084 177.300 0.107 0.000 1.211 607 P CA 0.228 63.353 63.100 0.043 0.000 0.760 607 P CB -0.419 31.297 31.700 0.027 0.000 0.961 608 I N -4.388 116.235 120.570 0.088 0.000 4.881 608 I HA -0.556 3.677 4.170 0.105 0.000 0.040 608 I C 1.212 177.331 176.117 0.003 0.000 0.634 608 I CA 2.763 64.102 61.300 0.066 0.000 0.319 608 I CB -1.798 36.229 38.000 0.045 0.000 0.381 608 I HN -0.126 8.002 8.210 0.079 0.129 0.151 609 G N -0.791 107.919 108.800 -0.150 0.000 2.789 609 G HA2 -0.117 3.513 3.960 -0.550 0.000 0.281 609 G HA3 -0.117 3.433 3.960 -0.682 0.000 0.281 609 G C -2.199 172.715 174.900 0.023 0.000 0.708 609 G CA 0.256 45.116 45.100 -0.400 0.000 2.067 609 G HN 0.134 8.352 8.290 -0.119 0.000 0.554 610 Y N 5.084 125.388 120.300 0.006 0.000 2.846 610 Y HA 0.239 4.947 4.550 0.263 0.000 0.258 610 Y C -0.976 175.014 175.900 0.150 0.000 1.077 610 Y CA 0.995 59.187 58.100 0.154 0.000 1.270 610 Y CB 2.799 41.339 38.460 0.134 0.000 1.476 610 Y HN 0.141 8.449 8.280 0.172 0.075 0.460 611 V N -3.093 116.798 119.914 -0.039 0.000 3.193 611 V HA -0.016 4.002 4.120 -0.170 0.000 0.237 611 V C 1.481 177.574 176.094 -0.002 0.000 1.447 611 V CA 1.267 63.490 62.300 -0.128 0.000 1.227 611 V CB 0.897 32.590 31.823 -0.216 0.000 1.040 611 V HN -0.398 7.867 8.190 0.126 0.000 0.458 612 T N 1.920 116.507 114.554 0.054 0.000 3.052 612 T HA -0.293 4.172 4.350 0.053 -0.083 0.270 612 T C -0.646 174.182 174.700 0.213 0.000 1.147 612 T CA 1.538 63.696 62.100 0.098 0.000 1.089 612 T CB -0.124 68.804 68.868 0.100 0.000 0.875 612 T HN 0.316 8.600 8.240 0.073 0.000 0.541 613 H N -3.978 115.021 119.070 -0.118 0.000 3.230 613 H HA 0.128 4.622 4.556 -0.103 0.000 0.259 613 H C -0.375 174.938 175.328 -0.024 0.000 1.195 613 H CA -0.811 55.136 56.048 -0.168 0.000 1.112 613 H CB 0.497 29.965 29.762 -0.489 0.000 1.638 613 H HN -0.317 7.914 8.280 0.092 0.104 0.624 614 G N 0.166 109.029 108.800 0.104 0.000 2.249 614 G HA2 -0.418 3.563 3.960 0.036 0.000 0.273 614 G HA3 -0.418 3.605 3.960 0.105 0.000 0.273 614 G C -0.136 174.927 174.900 0.272 0.000 1.036 614 G CA 1.114 46.285 45.100 0.118 0.000 0.824 614 G HN -0.061 8.131 8.290 0.053 0.130 0.504 615 F N -1.200 118.757 119.950 0.012 0.000 2.239 615 F HA -0.078 4.464 4.527 0.026 0.000 0.288 615 F C -0.378 175.403 175.800 -0.032 0.000 1.225 615 F CA -1.013 57.001 58.000 0.024 0.000 1.162 615 F CB 1.286 40.341 39.000 0.091 0.000 1.484 615 F HN -0.613 7.749 8.300 0.277 0.104 0.512 616 N N -2.386 116.408 118.700 0.157 0.000 2.525 616 N HA 0.174 4.956 4.740 0.071 0.000 0.288 616 N C 0.901 176.621 175.510 0.350 0.000 1.242 616 N CA -1.318 51.812 53.050 0.133 0.000 0.905 616 N CB 2.758 41.264 38.487 0.031 0.000 1.258 616 N HN -0.028 8.439 8.380 0.145 0.000 0.551 617 L N 2.463 123.975 121.223 0.481 0.000 1.989 617 L HA -0.290 4.375 4.340 0.540 0.000 0.211 617 L C 1.648 178.540 176.870 0.037 0.000 1.071 617 L CA 3.916 59.019 54.840 0.438 0.000 0.749 617 L CB -0.251 42.098 42.059 0.482 0.000 0.890 617 L HN 0.514 8.999 8.230 0.425 0.000 0.431 618 E N -1.503 118.533 120.200 -0.273 0.000 2.033 618 E HA -0.444 3.086 4.350 -1.366 0.000 0.199 618 E C 2.019 178.411 176.600 -0.347 0.000 1.011 618 E CA 3.305 59.290 56.400 -0.692 0.000 0.815 618 E CB -0.913 28.421 29.700 -0.610 0.000 0.755 618 E HN 0.516 8.786 8.360 -0.152 0.000 0.451 619 E N 0.056 120.130 120.200 -0.210 0.000 2.085 619 E HA -0.302 3.896 4.350 -0.253 0.000 0.194 619 E C 2.043 178.634 176.600 -0.015 0.000 0.994 619 E CA 2.543 58.809 56.400 -0.225 0.000 0.801 619 E CB -0.562 28.859 29.700 -0.465 0.000 0.743 619 E HN -0.048 8.198 8.360 -0.190 0.000 0.453 620 A N 0.420 123.365 122.820 0.208 0.000 1.845 620 A HA -0.210 4.509 4.320 0.533 -0.079 0.215 620 A C 2.066 179.742 177.584 0.154 0.000 1.195 620 A CA 3.123 55.372 52.037 0.355 0.000 0.616 620 A CB -0.627 18.651 19.000 0.464 0.000 0.832 620 A HN 0.178 8.366 8.150 0.200 0.082 0.443 621 A N -1.074 121.727 122.820 -0.031 0.000 1.873 621 A HA -0.362 3.821 4.320 -0.228 0.000 0.218 621 A C 2.006 179.509 177.584 -0.136 0.000 1.193 621 A CA 2.797 54.677 52.037 -0.262 0.000 0.629 621 A CB -0.763 17.886 19.000 -0.586 0.000 0.826 621 A HN 0.425 8.544 8.150 -0.053 0.000 0.447 622 R N -1.914 118.506 120.500 -0.135 0.000 2.094 622 R HA -0.371 3.914 4.340 -0.093 0.000 0.239 622 R C 2.336 178.624 176.300 -0.020 0.000 1.137 622 R CA 3.638 59.684 56.100 -0.090 0.000 0.943 622 R CB -0.216 30.012 30.300 -0.121 0.000 0.850 622 R HN 0.180 8.341 8.270 -0.181 0.000 0.433 623 C N -1.250 118.074 119.300 0.039 0.000 2.413 623 C HA -0.266 4.239 4.460 0.076 0.000 0.276 623 C C 2.346 177.378 174.990 0.071 0.000 1.248 623 C CA 3.619 62.697 59.018 0.100 0.000 1.742 623 C CB -0.794 27.098 27.740 0.253 0.000 2.017 623 C HN 0.082 8.336 8.230 0.041 0.000 0.481 624 M N -1.176 118.469 119.600 0.075 0.000 2.288 624 M HA -0.279 4.236 4.480 0.058 0.000 0.266 624 M C 2.277 178.604 176.300 0.046 0.000 1.072 624 M CA 3.149 58.493 55.300 0.074 0.000 1.132 624 M CB -0.222 32.462 32.600 0.139 0.000 1.386 624 M HN 0.062 8.331 8.290 0.088 0.075 0.432 625 R N -1.271 119.242 120.500 0.022 0.000 2.159 625 R HA -0.306 4.045 4.340 0.018 0.000 0.237 625 R C 1.701 178.004 176.300 0.005 0.000 1.131 625 R CA 3.140 59.245 56.100 0.008 0.000 0.982 625 R CB -0.541 29.750 30.300 -0.013 0.000 0.868 625 R HN 0.171 8.445 8.270 0.005 0.000 0.453 626 S N -2.720 112.985 115.700 0.008 0.000 2.547 626 S HA -0.172 4.298 4.470 0.001 0.000 0.235 626 S C -0.113 174.488 174.600 0.002 0.000 0.980 626 S CA 1.308 59.512 58.200 0.006 0.000 0.941 626 S CB -0.059 63.148 63.200 0.012 0.000 0.763 626 S HN -0.718 7.475 8.310 0.012 0.124 0.532 627 L N 0.816 122.040 121.223 0.002 0.000 2.410 627 L HA -0.043 4.286 4.340 -0.018 0.000 0.273 627 L C -0.278 176.585 176.870 -0.012 0.000 1.152 627 L CA 0.569 55.403 54.840 -0.010 0.000 0.855 627 L CB 0.783 42.837 42.059 -0.010 0.000 1.129 627 L HN -0.464 7.574 8.230 0.010 0.198 0.463 628 K N 3.606 123.995 120.400 -0.019 0.000 2.399 628 K HA 0.065 4.378 4.320 -0.011 0.000 0.204 628 K C -0.927 175.661 176.600 -0.020 0.000 1.023 628 K CA -0.684 55.593 56.287 -0.016 0.000 1.127 628 K CB -0.262 32.230 32.500 -0.014 0.000 0.856 628 K HN 0.394 8.630 8.250 -0.025 0.000 0.514 629 A N -0.226 122.578 122.820 -0.027 0.000 2.430 629 A HA 0.392 4.697 4.320 -0.023 0.000 0.300 629 A C -2.809 174.761 177.584 -0.023 0.000 1.124 629 A CA -2.100 49.920 52.037 -0.029 0.000 0.766 629 A CB 0.999 19.971 19.000 -0.047 0.000 1.328 629 A HN -0.694 7.370 8.150 -0.027 0.069 0.424 630 P HA 0.091 4.507 4.420 -0.007 0.000 0.271 630 P C -2.099 175.195 177.300 -0.010 0.000 1.218 630 P CA -0.079 63.015 63.100 -0.009 0.000 0.780 630 P CB 0.948 32.647 31.700 -0.001 0.000 0.901 631 A N 0.765 123.579 122.820 -0.008 0.000 2.512 631 A HA 0.290 4.812 4.320 -0.001 -0.203 0.294 631 A C -0.763 176.799 177.584 -0.035 0.000 1.054 631 A CA -0.158 51.872 52.037 -0.012 0.000 0.756 631 A CB 2.526 21.518 19.000 -0.013 0.000 1.293 631 A HN 0.009 8.153 8.150 -0.009 0.000 0.395 632 V N 3.869 123.754 119.914 -0.048 0.000 2.843 632 V HA 0.093 4.276 4.120 -0.190 -0.177 0.305 632 V C -0.307 175.695 176.094 -0.153 0.000 1.065 632 V CA 1.086 63.297 62.300 -0.148 0.000 1.116 632 V CB 0.999 32.712 31.823 -0.183 0.000 0.968 632 V HN -0.020 8.168 8.190 -0.003 0.000 0.487 633 V N 6.151 125.913 119.914 -0.252 0.000 2.769 633 V HA 0.530 4.711 4.120 -0.211 -0.187 0.312 633 V C -1.385 174.473 176.094 -0.394 0.000 1.061 633 V CA -1.336 60.785 62.300 -0.298 0.000 0.931 633 V CB 4.075 35.669 31.823 -0.380 0.000 1.010 633 V HN 0.506 8.503 8.190 -0.322 0.000 0.433 634 S N 1.819 117.321 115.700 -0.329 0.000 2.564 634 S HA 0.922 5.387 4.470 -0.374 -0.219 0.274 634 S C -1.332 173.115 174.600 -0.255 0.000 1.124 634 S CA -1.892 56.132 58.200 -0.293 0.000 0.869 634 S CB 2.173 65.285 63.200 -0.147 0.000 1.105 634 S HN -0.401 7.751 8.310 -0.263 0.000 0.472 635 V N -1.835 117.948 119.914 -0.219 0.000 3.141 635 V HA 0.634 4.662 4.120 -0.153 0.000 0.312 635 V C -0.337 175.723 176.094 -0.056 0.000 1.157 635 V CA -2.729 59.472 62.300 -0.165 0.000 1.041 635 V CB 2.597 34.286 31.823 -0.222 0.000 1.071 635 V HN -0.404 7.661 8.190 -0.207 0.000 0.441 636 S N -1.347 114.350 115.700 -0.006 0.000 2.561 636 S HA -0.059 4.437 4.470 0.042 0.000 0.225 636 S C -0.234 174.384 174.600 0.030 0.000 0.977 636 S CA 1.491 59.711 58.200 0.034 0.000 0.926 636 S CB 0.221 63.460 63.200 0.064 0.000 0.769 636 S HN 0.148 8.458 8.310 -0.000 0.000 0.533 637 S N -0.822 114.885 115.700 0.011 0.000 2.541 637 S HA 0.344 4.827 4.470 0.022 0.000 0.280 637 S C -1.594 173.001 174.600 -0.008 0.000 1.112 637 S CA -3.377 54.832 58.200 0.014 0.000 0.925 637 S CB 2.192 65.411 63.200 0.031 0.000 1.067 637 S HN -0.794 7.458 8.310 -0.011 0.051 0.479 638 P HA -0.092 4.309 4.420 -0.031 0.000 0.218 638 P C 0.830 178.119 177.300 -0.018 0.000 1.152 638 P CA 1.990 65.080 63.100 -0.015 0.000 0.826 638 P CB 0.366 32.064 31.700 -0.003 0.000 0.790 639 D N -2.701 117.695 120.400 -0.006 0.000 2.221 639 D HA -0.253 4.380 4.640 -0.012 0.000 0.204 639 D C 1.365 177.661 176.300 -0.007 0.000 0.982 639 D CA 3.019 57.017 54.000 -0.005 0.000 0.857 639 D CB -0.241 40.565 40.800 0.009 0.000 0.934 639 D HN 0.354 8.726 8.370 0.003 0.000 0.475 640 A N -2.199 120.621 122.820 0.000 0.000 1.975 640 A HA 0.023 4.361 4.320 0.031 0.000 0.215 640 A C 1.457 179.040 177.584 -0.001 0.000 1.170 640 A CA 2.287 54.332 52.037 0.013 0.000 0.656 640 A CB -0.187 18.824 19.000 0.017 0.000 0.821 640 A HN -0.777 7.195 8.150 -0.004 0.177 0.449 641 V N -0.318 119.568 119.914 -0.046 0.000 2.392 641 V HA -0.486 3.576 4.120 -0.098 0.000 0.249 641 V C 1.988 178.071 176.094 -0.018 0.000 1.059 641 V CA 4.434 66.696 62.300 -0.064 0.000 1.051 641 V CB -0.384 31.379 31.823 -0.101 0.000 0.658 641 V HN -0.558 7.491 8.190 -0.049 0.111 0.455 642 T N 1.811 116.343 114.554 -0.036 0.000 2.701 642 T HA -0.266 4.054 4.350 -0.051 0.000 0.263 642 T C 1.797 176.432 174.700 -0.108 0.000 1.040 642 T CA 5.268 67.334 62.100 -0.057 0.000 1.147 642 T CB -0.518 68.318 68.868 -0.052 0.000 0.865 642 T HN -0.477 7.627 8.240 -0.036 0.114 0.426 643 T N 5.280 119.753 114.554 -0.136 0.000 2.652 643 T HA -0.408 3.695 4.350 -0.412 0.000 0.267 643 T C 1.473 175.866 174.700 -0.511 0.000 1.039 643 T CA 4.882 66.770 62.100 -0.353 0.000 1.153 643 T CB -0.276 68.445 68.868 -0.246 0.000 0.863 643 T HN -0.599 7.594 8.240 -0.078 0.000 0.428 644 Y N 1.651 121.804 120.300 -0.245 0.000 2.145 644 Y HA -0.499 4.181 4.550 0.217 0.000 0.286 644 Y C 1.496 177.365 175.900 -0.051 0.000 1.145 644 Y CA 3.822 61.900 58.100 -0.037 0.000 1.148 644 Y CB 0.104 38.547 38.460 -0.027 0.000 0.981 644 Y HN 0.193 8.535 8.280 0.103 0.000 0.507 645 N N -0.916 117.858 118.700 0.123 0.000 2.104 645 N HA -0.419 4.386 4.740 0.109 0.000 0.190 645 N C 2.343 177.829 175.510 -0.040 0.000 1.024 645 N CA 4.093 57.173 53.050 0.050 0.000 0.853 645 N CB -0.031 38.463 38.487 0.013 0.000 1.008 645 N HN -0.204 8.246 8.380 0.116 0.000 0.424 646 G N -0.352 108.369 108.800 -0.131 0.000 2.421 646 G HA2 -0.289 3.618 3.960 -0.089 0.000 0.216 646 G HA3 -0.289 3.530 3.960 -0.235 0.000 0.216 646 G C 1.511 176.357 174.900 -0.089 0.000 1.171 646 G CA 2.270 47.278 45.100 -0.152 0.000 0.775 646 G HN -0.043 8.054 8.290 -0.173 0.089 0.543 647 Y N 1.310 121.551 120.300 -0.098 0.000 2.165 647 Y HA -0.329 4.160 4.550 -0.101 0.000 0.286 647 Y C 2.212 178.025 175.900 -0.145 0.000 1.155 647 Y CA 2.106 60.121 58.100 -0.141 0.000 1.164 647 Y CB -0.814 37.509 38.460 -0.227 0.000 0.978 647 Y HN -0.388 7.595 8.280 -0.357 0.083 0.513 648 L N -3.754 117.468 121.223 -0.001 0.000 2.275 648 L HA -0.275 4.038 4.340 -0.045 0.000 0.215 648 L C 1.659 178.527 176.870 -0.005 0.000 1.119 648 L CA 2.816 57.640 54.840 -0.026 0.000 0.790 648 L CB -0.790 41.261 42.059 -0.013 0.000 0.919 648 L HN 0.001 8.123 8.230 -0.028 0.091 0.443 649 T N -1.478 113.076 114.554 -0.000 0.000 3.035 649 T HA -0.119 4.229 4.350 -0.003 0.000 0.259 649 T C 0.643 175.346 174.700 0.004 0.000 1.078 649 T CA 2.062 64.161 62.100 -0.002 0.000 1.132 649 T CB 0.268 69.129 68.868 -0.011 0.000 0.900 649 T HN -0.271 7.800 8.240 -0.002 0.167 0.480 650 S N 0.052 115.764 115.700 0.020 0.000 2.470 650 S HA 0.099 4.577 4.470 0.014 0.000 0.222 650 S C -0.386 174.220 174.600 0.011 0.000 1.024 650 S CA 1.546 59.760 58.200 0.024 0.000 0.931 650 S CB 1.031 64.266 63.200 0.058 0.000 0.791 650 S HN -0.431 7.779 8.310 0.035 0.121 0.513 651 S N 0.000 115.701 115.700 0.002 0.000 2.498 651 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 651 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 651 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 651 S HN 0.000 8.315 8.310 0.008 0.000 0.517