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 2jzf_1_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 3.973 3.960 0.021 0.000 0.244 -4 G C 0.000 174.922 174.900 0.036 0.000 0.946 -4 G CA 0.000 45.114 45.100 0.023 0.000 0.502 -3 S N 0.255 115.984 115.700 0.049 0.000 2.564 -3 S HA 0.403 4.914 4.470 0.069 0.000 0.274 -3 S C -1.521 173.161 174.600 0.137 0.000 1.124 -3 S CA 0.306 58.551 58.200 0.074 0.000 0.869 -3 S CB 1.404 64.640 63.200 0.060 0.000 1.105 -3 S HN 0.010 8.346 8.310 0.043 0.000 0.472 -2 H N 4.455 123.531 119.070 0.010 0.000 3.140 -2 H HA 0.207 4.768 4.556 0.009 0.000 0.336 -2 H C -1.992 173.342 175.328 0.010 0.000 1.142 -2 H CA 0.450 56.503 56.048 0.009 0.000 1.308 -2 H CB 0.730 30.495 29.762 0.005 0.000 1.970 -2 H HN 0.131 8.487 8.280 0.128 0.000 0.521 514 L N -0.688 120.479 121.223 -0.093 0.000 2.600 514 L HA 0.589 4.886 4.340 -0.072 0.000 0.257 514 L C -1.575 175.267 176.870 -0.047 0.000 1.048 514 L CA -1.381 53.418 54.840 -0.069 0.000 0.869 514 L CB 1.002 43.020 42.059 -0.067 0.000 1.482 514 L HN 0.013 8.199 8.230 -0.072 0.000 0.408 515 P HA 0.212 4.618 4.420 -0.024 0.000 0.260 515 P C -1.024 176.260 177.300 -0.027 0.000 1.651 515 P CA -0.269 62.814 63.100 -0.028 0.000 1.139 515 P CB -0.834 30.851 31.700 -0.026 0.000 1.756 516 S N 3.579 119.266 115.700 -0.023 0.000 2.573 516 S HA -0.059 4.402 4.470 -0.015 0.000 0.277 516 S C -0.462 174.130 174.600 -0.013 0.000 1.346 516 S CA 1.026 59.216 58.200 -0.015 0.000 1.034 516 S CB 0.680 63.873 63.200 -0.012 0.000 0.879 516 S HN -0.178 8.092 8.310 -0.024 0.027 0.528 517 E N 2.900 123.094 120.200 -0.009 0.000 2.390 517 E HA 0.101 4.446 4.350 -0.009 0.000 0.280 517 E C -1.827 174.770 176.600 -0.006 0.000 0.992 517 E CA 0.097 56.491 56.400 -0.009 0.000 0.790 517 E CB 2.277 31.970 29.700 -0.011 0.000 1.248 517 E HN 0.094 8.450 8.360 -0.006 0.000 0.447 518 A N 3.715 126.531 122.820 -0.007 0.000 2.273 518 A HA 0.478 4.794 4.320 -0.007 0.000 0.320 518 A C -2.062 175.518 177.584 -0.007 0.000 1.358 518 A CA -1.994 50.038 52.037 -0.007 0.000 0.910 518 A CB -0.041 18.955 19.000 -0.007 0.000 1.159 518 A HN 0.190 8.336 8.150 -0.007 0.000 0.526 519 P HA 0.089 4.505 4.420 -0.005 0.000 0.275 519 P C -1.520 175.775 177.300 -0.008 0.000 1.228 519 P CA -0.292 62.804 63.100 -0.008 0.000 0.786 519 P CB 1.402 33.094 31.700 -0.012 0.000 0.927 520 N N -1.166 117.533 118.700 -0.003 0.000 2.217 520 N HA 0.018 4.755 4.740 -0.005 0.000 0.239 520 N C -1.031 174.482 175.510 0.006 0.000 1.330 520 N CA -0.143 52.906 53.050 -0.001 0.000 0.838 520 N CB 0.752 39.238 38.487 -0.001 0.000 1.287 520 N HN 0.039 8.419 8.380 0.000 0.000 0.498 521 A N 1.986 124.813 122.820 0.012 0.000 2.553 521 A HA -0.083 4.253 4.320 0.026 0.000 0.258 521 A C 1.042 178.642 177.584 0.027 0.000 1.069 521 A CA 0.662 52.715 52.037 0.027 0.000 0.767 521 A CB 0.471 19.501 19.000 0.050 0.000 0.997 521 A HN -0.342 7.813 8.150 0.009 0.000 0.512 522 K N 3.613 124.028 120.400 0.026 0.000 2.211 522 K HA -0.230 4.101 4.320 0.018 0.000 0.203 522 K C 0.330 176.953 176.600 0.039 0.000 1.050 522 K CA 1.277 57.579 56.287 0.025 0.000 0.945 522 K CB -0.155 32.356 32.500 0.019 0.000 0.732 522 K HN 0.306 8.571 8.250 0.025 0.000 0.451 523 E N 0.430 120.664 120.200 0.055 0.000 2.376 523 E HA -0.035 4.350 4.350 0.060 0.000 0.254 523 E C -1.325 175.348 176.600 0.121 0.000 1.213 523 E CA 0.084 56.528 56.400 0.074 0.000 0.945 523 E CB 0.823 30.566 29.700 0.071 0.000 1.057 523 E HN -0.394 7.965 8.360 0.052 0.032 0.479 524 E N -3.599 116.684 120.200 0.138 0.000 2.390 524 E HA 0.173 4.755 4.350 0.386 0.000 0.280 524 E C -1.488 175.198 176.600 0.143 0.000 0.992 524 E CA -0.925 55.603 56.400 0.213 0.000 0.790 524 E CB 1.978 31.774 29.700 0.161 0.000 1.248 524 E HN 0.011 8.431 8.360 0.100 0.000 0.447 525 I N 0.931 121.585 120.570 0.140 0.000 2.577 525 I HA 0.237 4.420 4.170 0.022 0.000 0.305 525 I C -0.701 175.422 176.117 0.010 0.000 0.986 525 I CA -1.657 59.656 61.300 0.021 0.000 1.189 525 I CB 0.932 38.890 38.000 -0.069 0.000 1.355 525 I HN 0.241 8.614 8.210 0.271 0.000 0.476 526 L N 1.999 123.199 121.223 -0.039 0.000 2.322 526 L HA 0.147 4.468 4.340 -0.032 0.000 0.252 526 L C 0.124 176.940 176.870 -0.090 0.000 1.055 526 L CA -0.444 54.370 54.840 -0.042 0.000 0.849 526 L CB 2.500 44.552 42.059 -0.012 0.000 1.446 526 L HN -0.085 8.114 8.230 -0.051 0.000 0.416 527 G N 0.241 109.000 108.800 -0.068 0.000 2.804 527 G HA2 -0.310 3.633 3.960 -0.029 0.000 0.230 527 G HA3 -0.310 3.607 3.960 -0.072 0.000 0.230 527 G C -1.365 173.451 174.900 -0.140 0.000 1.386 527 G CA -0.437 44.620 45.100 -0.072 0.000 0.875 527 G HN 0.253 8.520 8.290 -0.038 0.000 0.557 528 T N 0.832 115.314 114.554 -0.120 0.000 2.904 528 T HA 0.453 4.888 4.350 -0.283 -0.255 0.290 528 T C 0.164 174.683 174.700 -0.300 0.000 1.018 528 T CA 1.298 63.269 62.100 -0.214 0.000 1.075 528 T CB 1.029 69.831 68.868 -0.111 0.000 0.986 528 T HN 0.097 8.303 8.240 -0.056 0.000 0.523 529 V N -1.493 118.155 119.914 -0.444 0.000 3.182 529 V HA 0.518 4.429 4.120 -0.348 0.000 0.308 529 V C -1.660 174.205 176.094 -0.383 0.000 1.240 529 V CA -2.750 59.229 62.300 -0.536 0.000 1.063 529 V CB 3.899 35.019 31.823 -1.171 0.000 1.076 529 V HN 0.702 8.612 8.190 -0.466 0.000 0.446 530 S N -1.739 113.831 115.700 -0.217 0.000 2.312 530 S HA 0.465 5.092 4.470 -0.057 -0.191 0.211 530 S C -0.880 173.829 174.600 0.183 0.000 1.315 530 S CA -1.156 57.029 58.200 -0.025 0.000 1.267 530 S CB 0.421 63.620 63.200 -0.000 0.000 1.072 530 S HN -0.125 8.077 8.310 -0.181 0.000 0.490 531 W N 1.834 123.119 121.300 -0.024 0.000 1.971 531 W HA 0.099 4.973 4.660 -0.004 -0.216 0.476 531 W C 0.126 176.648 176.519 0.005 0.000 1.983 531 W CA -2.060 55.281 57.345 -0.008 0.000 2.229 531 W CB 0.084 29.539 29.460 -0.008 0.000 1.624 531 W HN -0.569 7.588 8.180 0.035 0.044 0.751 532 N N -3.948 114.917 118.700 0.274 0.000 3.158 532 N HA -0.085 4.742 4.740 0.145 0.000 0.190 532 N C -0.623 174.987 175.510 0.167 0.000 1.508 532 N CA 0.503 53.653 53.050 0.167 0.000 1.199 532 N CB 1.370 39.927 38.487 0.116 0.000 1.004 532 N HN -0.133 8.440 8.380 0.322 0.000 0.660 533 L N -0.577 120.730 121.223 0.141 0.000 2.658 533 L HA 0.426 4.870 4.340 0.173 0.000 0.201 533 L C 0.379 177.331 176.870 0.136 0.000 1.050 533 L CA 1.772 56.700 54.840 0.145 0.000 0.893 533 L CB 0.722 42.853 42.059 0.119 0.000 1.503 533 L HN -0.419 7.879 8.230 0.114 0.000 0.485 534 R N -0.522 120.033 120.500 0.091 0.000 2.075 534 R HA -0.399 3.998 4.340 0.095 0.000 0.232 534 R C 1.507 177.820 176.300 0.022 0.000 1.126 534 R CA 3.717 59.855 56.100 0.063 0.000 0.963 534 R CB -0.798 29.519 30.300 0.028 0.000 0.858 534 R HN 0.333 8.650 8.270 0.078 0.000 0.435 535 E N -1.156 119.027 120.200 -0.028 0.000 2.097 535 E HA -0.338 3.853 4.350 -0.265 0.000 0.196 535 E C 2.220 178.744 176.600 -0.126 0.000 1.000 535 E CA 3.165 59.446 56.400 -0.199 0.000 0.804 535 E CB -0.611 28.894 29.700 -0.325 0.000 0.740 535 E HN 0.361 8.721 8.360 0.001 0.000 0.454 536 M N -1.659 118.016 119.600 0.126 0.000 2.099 536 M HA -0.163 4.592 4.480 0.458 0.000 0.262 536 M C 2.601 179.015 176.300 0.190 0.000 1.067 536 M CA 2.828 58.298 55.300 0.284 0.000 1.124 536 M CB -0.823 31.962 32.600 0.308 0.000 1.353 536 M HN -0.440 7.833 8.290 0.151 0.107 0.410 537 L N -1.025 120.296 121.223 0.163 0.000 2.079 537 L HA -0.305 4.122 4.340 0.146 0.000 0.210 537 L C 2.593 179.534 176.870 0.118 0.000 1.081 537 L CA 2.990 57.934 54.840 0.173 0.000 0.752 537 L CB -0.925 41.294 42.059 0.266 0.000 0.896 537 L HN 0.219 8.547 8.230 0.164 0.000 0.433 538 A N -0.448 122.410 122.820 0.064 0.000 1.845 538 A HA -0.441 3.900 4.320 0.036 0.000 0.215 538 A C 1.326 178.924 177.584 0.023 0.000 1.195 538 A CA 3.358 55.406 52.037 0.019 0.000 0.616 538 A CB -0.908 18.064 19.000 -0.047 0.000 0.832 538 A HN 0.217 8.394 8.150 0.044 0.000 0.443 539 H N 1.082 120.106 119.070 -0.077 0.000 2.352 539 H HA -0.247 4.447 4.556 -0.047 -0.167 0.299 539 H C 2.257 177.602 175.328 0.027 0.000 1.097 539 H CA 2.667 58.698 56.048 -0.028 0.000 1.311 539 H CB 0.003 29.770 29.762 0.008 0.000 1.377 539 H HN -0.236 8.066 8.280 0.036 0.000 0.504 540 A N -0.536 122.247 122.820 -0.062 0.000 1.869 540 A HA -0.398 3.814 4.320 -0.179 0.000 0.218 540 A C 2.281 179.769 177.584 -0.160 0.000 1.203 540 A CA 3.445 55.401 52.037 -0.134 0.000 0.638 540 A CB -0.905 18.036 19.000 -0.098 0.000 0.831 540 A HN 0.429 8.642 8.150 0.104 0.000 0.450 541 E N -1.366 118.784 120.200 -0.083 0.000 2.038 541 E HA -0.445 3.864 4.350 -0.069 0.000 0.195 541 E C 2.521 179.079 176.600 -0.070 0.000 1.000 541 E CA 3.124 59.496 56.400 -0.046 0.000 0.803 541 E CB -0.031 29.699 29.700 0.051 0.000 0.750 541 E HN -0.265 8.079 8.360 -0.025 0.000 0.448 542 E N -1.229 118.926 120.200 -0.075 0.000 2.048 542 E HA -0.348 3.979 4.350 -0.038 0.000 0.202 542 E C 1.724 178.263 176.600 -0.103 0.000 1.021 542 E CA 2.853 59.210 56.400 -0.071 0.000 0.825 542 E CB 0.078 29.751 29.700 -0.046 0.000 0.756 542 E HN 0.228 8.553 8.360 -0.059 0.000 0.454 543 T N -8.381 106.055 114.554 -0.196 0.000 3.107 543 T HA 0.080 4.365 4.350 -0.108 0.000 0.249 543 T C -0.352 174.267 174.700 -0.135 0.000 1.096 543 T CA -0.359 61.634 62.100 -0.179 0.000 1.012 543 T CB 0.763 69.452 68.868 -0.298 0.000 0.977 543 T HN -0.252 7.811 8.240 -0.295 0.000 0.527 544 R N -2.966 117.456 120.500 -0.132 0.000 3.741 544 R HA -0.455 3.856 4.340 -0.128 -0.047 0.292 544 R C -0.823 175.404 176.300 -0.122 0.000 1.176 544 R CA 1.140 57.170 56.100 -0.116 0.000 0.794 544 R CB -3.341 26.910 30.300 -0.082 0.000 1.213 544 R HN -0.465 7.536 8.270 -0.141 0.184 0.494 545 K N -3.952 116.360 120.400 -0.146 0.000 2.230 545 K HA -0.158 4.114 4.320 -0.080 0.000 0.253 545 K C -0.843 175.692 176.600 -0.108 0.000 1.008 545 K CA 0.456 56.678 56.287 -0.109 0.000 0.910 545 K CB 1.058 33.497 32.500 -0.103 0.000 0.994 545 K HN -0.778 7.338 8.250 -0.190 0.020 0.495 546 L N -0.482 120.705 121.223 -0.061 0.000 2.325 546 L HA 0.422 4.890 4.340 -0.091 -0.182 0.279 546 L C -1.520 175.353 176.870 0.005 0.000 1.054 546 L CA -0.863 53.951 54.840 -0.044 0.000 0.804 546 L CB 2.586 44.637 42.059 -0.014 0.000 1.200 546 L HN -0.321 7.886 8.230 -0.037 0.000 0.436 547 M N 5.797 125.413 119.600 0.026 0.000 2.006 547 M HA 0.731 5.452 4.480 0.137 -0.159 0.314 547 M C -2.591 173.934 176.300 0.374 0.000 0.926 547 M CA -3.727 51.652 55.300 0.133 0.000 0.906 547 M CB 2.747 35.313 32.600 -0.056 0.000 1.422 547 M HN 0.656 8.815 8.290 -0.042 0.106 0.397 548 P HA 0.203 5.252 4.420 0.746 -0.182 0.271 548 P C -1.795 175.816 177.300 0.519 0.000 1.220 548 P CA -0.135 63.315 63.100 0.583 0.000 0.768 548 P CB 0.328 32.338 31.700 0.516 0.000 0.848 549 I N 0.373 121.205 120.570 0.437 0.000 2.865 549 I HA 0.220 4.451 4.170 0.102 0.000 0.302 549 I C -1.930 173.871 176.117 -0.527 0.000 1.140 549 I CA -2.264 59.081 61.300 0.075 0.000 1.021 549 I CB 4.585 42.655 38.000 0.117 0.000 1.233 549 I HN 0.836 9.325 8.210 0.465 0.000 0.427 550 C N 4.645 123.531 119.300 -0.690 0.000 2.301 550 C HA 0.641 4.544 4.460 -1.258 -0.198 0.323 550 C C 1.528 176.139 174.990 -0.632 0.000 1.265 550 C CA -2.710 55.756 59.018 -0.920 0.000 1.503 550 C CB 1.444 28.736 27.740 -0.747 0.000 2.195 550 C HN 0.533 8.519 8.230 -0.407 0.000 0.477 551 M N 7.682 126.879 119.600 -0.672 0.000 2.260 551 M HA -0.331 3.745 4.480 -0.673 0.000 0.261 551 M C 0.218 176.312 176.300 -0.342 0.000 1.066 551 M CA 3.630 58.597 55.300 -0.554 0.000 1.082 551 M CB -0.696 31.622 32.600 -0.469 0.000 1.388 551 M HN 0.696 8.553 8.290 -0.721 0.000 0.419 552 D N 0.138 120.373 120.400 -0.274 0.000 2.149 552 D HA -0.264 4.290 4.640 -0.142 0.000 0.194 552 D C 0.985 177.194 176.300 -0.151 0.000 1.001 552 D CA 2.454 56.353 54.000 -0.168 0.000 0.849 552 D CB 0.421 41.158 40.800 -0.106 0.000 0.939 552 D HN -0.089 8.054 8.370 -0.317 0.037 0.449 553 V N 1.839 121.646 119.914 -0.177 0.000 2.071 553 V HA -0.017 4.044 4.120 -0.099 0.000 0.254 553 V C 0.053 176.058 176.094 -0.148 0.000 1.456 553 V CA -0.711 61.509 62.300 -0.133 0.000 1.383 553 V CB -1.500 30.258 31.823 -0.108 0.000 1.433 553 V HN -0.375 7.552 8.190 -0.235 0.123 0.499 554 R N 4.147 124.567 120.500 -0.132 0.000 2.170 554 R HA -0.402 3.842 4.340 -0.161 0.000 0.242 554 R C 1.762 178.005 176.300 -0.096 0.000 1.145 554 R CA 3.055 59.080 56.100 -0.125 0.000 0.984 554 R CB -0.473 29.767 30.300 -0.101 0.000 0.869 554 R HN -0.331 7.812 8.270 -0.120 0.055 0.455 555 A N -0.364 122.413 122.820 -0.071 0.000 1.908 555 A HA -0.192 4.105 4.320 -0.039 0.000 0.218 555 A C 2.177 179.736 177.584 -0.041 0.000 1.181 555 A CA 2.676 54.686 52.037 -0.045 0.000 0.627 555 A CB -0.911 18.071 19.000 -0.029 0.000 0.818 555 A HN 0.128 8.222 8.150 -0.069 0.015 0.445 556 I N -1.027 119.510 120.570 -0.055 0.000 2.179 556 I HA -0.546 3.624 4.170 0.000 0.000 0.242 556 I C 1.749 177.820 176.117 -0.077 0.000 1.088 556 I CA 3.836 65.110 61.300 -0.044 0.000 1.357 556 I CB -0.038 37.929 38.000 -0.054 0.000 1.051 556 I HN -0.431 7.636 8.210 -0.075 0.098 0.409 557 M N -1.388 118.124 119.600 -0.147 0.000 2.117 557 M HA -0.312 4.033 4.480 -0.226 0.000 0.262 557 M C 2.224 178.462 176.300 -0.102 0.000 1.065 557 M CA 0.933 56.121 55.300 -0.186 0.000 1.114 557 M CB -1.870 30.576 32.600 -0.256 0.000 1.361 557 M HN -0.466 7.661 8.290 -0.163 0.065 0.408 558 A N -3.588 119.188 122.820 -0.074 0.000 2.121 558 A HA -0.175 4.116 4.320 -0.049 0.000 0.218 558 A C 0.655 178.230 177.584 -0.016 0.000 1.154 558 A CA 2.326 54.336 52.037 -0.045 0.000 0.679 558 A CB -0.711 18.265 19.000 -0.041 0.000 0.795 558 A HN 0.394 8.387 8.150 -0.083 0.107 0.458 559 T N 0.069 114.624 114.554 0.002 0.000 2.837 559 T HA -0.057 4.309 4.350 0.026 0.000 0.248 559 T C 1.358 176.108 174.700 0.083 0.000 1.033 559 T CA 3.924 66.047 62.100 0.038 0.000 1.150 559 T CB 0.448 69.348 68.868 0.054 0.000 0.865 559 T HN -0.739 7.324 8.240 -0.012 0.171 0.425 560 I N 2.277 122.910 120.570 0.105 0.000 2.069 560 I HA -0.654 3.783 4.170 0.444 0.000 0.237 560 I C 1.591 177.836 176.117 0.215 0.000 1.053 560 I CA 4.761 66.195 61.300 0.223 0.000 1.311 560 I CB -0.252 37.754 38.000 0.010 0.000 1.030 560 I HN -0.134 8.105 8.210 0.049 0.000 0.398 561 Q N -3.804 116.022 119.800 0.045 0.000 2.297 561 Q HA -0.365 3.964 4.340 -0.018 0.000 0.208 561 Q C 2.194 178.210 176.000 0.028 0.000 0.981 561 Q CA 2.757 58.560 55.803 -0.000 0.000 0.876 561 Q CB -0.290 28.407 28.738 -0.069 0.000 0.921 561 Q HN 0.171 8.430 8.270 -0.019 0.000 0.446 562 R N -1.101 119.418 120.500 0.031 0.000 2.100 562 R HA -0.159 4.182 4.340 0.002 0.000 0.220 562 R C 1.993 178.286 176.300 -0.013 0.000 1.091 562 R CA 2.174 58.278 56.100 0.008 0.000 0.986 562 R CB -0.017 30.281 30.300 -0.003 0.000 0.888 562 R HN -0.595 7.564 8.270 0.036 0.133 0.444 563 K N -1.896 118.487 120.400 -0.028 0.000 2.211 563 K HA -0.212 3.982 4.320 -0.211 0.000 0.203 563 K C 1.195 177.537 176.600 -0.431 0.000 1.050 563 K CA 2.284 58.423 56.287 -0.247 0.000 0.945 563 K CB 0.643 32.956 32.500 -0.312 0.000 0.732 563 K HN -0.374 7.817 8.250 0.053 0.091 0.451 564 Y N -1.160 119.206 120.300 0.111 0.000 2.658 564 Y HA 0.108 4.790 4.550 0.221 0.000 0.362 564 Y C -1.646 174.342 175.900 0.147 0.000 1.017 564 Y CA -2.233 55.988 58.100 0.201 0.000 1.134 564 Y CB -0.445 38.199 38.460 0.306 0.000 1.144 564 Y HN -0.331 8.049 8.280 0.208 0.025 0.655 565 K N 1.312 121.828 120.400 0.194 0.000 2.286 565 K HA -0.020 4.521 4.320 0.054 -0.188 0.256 565 K C 1.333 178.010 176.600 0.129 0.000 0.999 565 K CA 0.656 57.008 56.287 0.108 0.000 0.908 565 K CB 0.717 33.257 32.500 0.067 0.000 0.981 565 K HN -0.091 8.240 8.250 0.134 0.000 0.500 566 G N 0.066 108.895 108.800 0.049 0.000 2.304 566 G HA2 -0.433 3.551 3.960 0.040 0.000 0.252 566 G HA3 -0.433 3.611 3.960 0.141 0.000 0.252 566 G C -0.220 174.659 174.900 -0.035 0.000 1.014 566 G CA 0.095 45.230 45.100 0.059 0.000 0.619 566 G HN 0.407 8.711 8.290 0.024 0.000 0.525 567 I N 1.709 122.109 120.570 -0.282 0.000 2.752 567 I HA -0.171 3.735 4.170 -0.439 0.000 0.287 567 I C -1.272 174.711 176.117 -0.223 0.000 1.188 567 I CA 0.731 61.721 61.300 -0.517 0.000 1.427 567 I CB 0.539 37.858 38.000 -1.134 0.000 1.365 567 I HN -0.717 7.202 8.210 -0.297 0.112 0.585 568 K N 7.572 127.885 120.400 -0.145 0.000 3.165 568 K HA 0.099 4.369 4.320 -0.083 0.000 0.206 568 K C -1.343 175.224 176.600 -0.055 0.000 1.123 568 K CA -0.537 55.703 56.287 -0.079 0.000 0.978 568 K CB 0.422 32.895 32.500 -0.045 0.000 0.749 568 K HN 0.006 8.173 8.250 -0.138 0.000 0.454 569 I N -3.510 117.032 120.570 -0.046 0.000 8.627 569 I HA -0.291 3.960 4.170 0.135 0.000 0.126 569 I C -1.500 174.646 176.117 0.048 0.000 1.766 569 I CA 0.528 61.841 61.300 0.022 0.000 2.166 569 I CB -0.679 37.283 38.000 -0.062 0.000 3.699 569 I HN -0.229 7.935 8.210 -0.076 0.000 0.207 570 Q N 4.201 124.088 119.800 0.145 0.000 2.943 570 Q HA 0.287 4.656 4.340 0.048 0.000 0.328 570 Q C -1.838 174.253 176.000 0.151 0.000 0.934 570 Q CA -1.275 54.584 55.803 0.093 0.000 0.782 570 Q CB 2.297 31.047 28.738 0.020 0.000 1.470 570 Q HN 0.036 8.503 8.270 0.329 0.000 0.503 571 E N -1.167 119.079 120.200 0.077 0.000 2.316 571 E HA -0.013 4.408 4.350 0.119 0.000 0.258 571 E C -0.184 176.430 176.600 0.023 0.000 0.952 571 E CA -1.548 54.892 56.400 0.066 0.000 0.818 571 E CB 2.625 32.344 29.700 0.032 0.000 1.260 571 E HN 0.055 8.440 8.360 0.042 0.000 0.416 572 G N -0.478 108.323 108.800 0.001 0.000 2.681 572 G HA2 -0.288 3.769 3.960 0.162 0.000 0.220 572 G HA3 -0.288 3.727 3.960 0.092 0.000 0.220 572 G C -1.683 173.277 174.900 0.100 0.000 1.353 572 G CA -0.552 44.594 45.100 0.077 0.000 0.872 572 G HN -0.088 8.173 8.290 -0.049 0.000 0.557 573 I N 1.176 121.878 120.570 0.221 0.000 2.574 573 I HA -0.236 4.265 4.170 0.304 -0.148 0.291 573 I C 0.077 176.204 176.117 0.015 0.000 1.131 573 I CA 0.847 62.261 61.300 0.191 0.000 1.352 573 I CB -0.321 37.779 38.000 0.167 0.000 1.431 573 I HN 0.057 8.391 8.210 0.206 0.000 0.543 574 V N 10.910 130.759 119.914 -0.108 0.000 2.284 574 V HA 0.012 4.053 4.120 -0.131 0.000 0.260 574 V C -1.625 174.451 176.094 -0.031 0.000 1.084 574 V CA -1.360 60.812 62.300 -0.214 0.000 0.894 574 V CB 0.020 31.359 31.823 -0.807 0.000 1.119 574 V HN 0.236 8.262 8.190 -0.076 0.117 0.484 575 D N 8.967 129.367 120.400 -0.001 0.000 2.398 575 D HA -0.088 4.544 4.640 -0.014 0.000 0.250 575 D C -1.327 175.004 176.300 0.052 0.000 1.287 575 D CA 0.641 54.642 54.000 0.002 0.000 0.992 575 D CB -0.641 40.145 40.800 -0.024 0.000 1.071 575 D HN 0.150 8.515 8.370 -0.007 0.000 0.514 576 Y N 7.664 127.951 120.300 -0.023 0.000 2.484 576 Y HA 0.088 4.641 4.550 0.004 0.000 0.348 576 Y C -0.522 175.334 175.900 -0.073 0.000 1.103 576 Y CA -0.427 57.667 58.100 -0.009 0.000 1.317 576 Y CB 1.094 39.545 38.460 -0.016 0.000 1.096 576 Y HN -0.217 8.148 8.280 0.141 0.000 0.568 577 G N 7.321 116.118 108.800 -0.005 0.000 5.426 577 G HA2 -0.482 3.553 3.960 0.124 0.000 0.297 577 G HA3 -0.482 3.522 3.960 0.072 0.000 0.297 577 G C -1.167 173.655 174.900 -0.130 0.000 1.422 577 G CA 0.585 45.702 45.100 0.029 0.000 0.938 577 G HN 0.308 8.539 8.290 -0.099 0.000 0.754 578 V N 5.311 124.969 119.914 -0.428 0.000 2.834 578 V HA -0.044 3.866 4.120 -0.349 0.000 0.301 578 V C -0.768 175.020 176.094 -0.509 0.000 1.066 578 V CA -0.226 61.734 62.300 -0.566 0.000 1.052 578 V CB 0.738 31.941 31.823 -1.033 0.000 1.021 578 V HN -0.416 7.360 8.190 -0.600 0.054 0.480 579 R N 4.965 125.229 120.500 -0.392 0.000 2.288 579 R HA -0.016 4.349 4.340 -0.133 -0.105 0.330 579 R C -0.833 175.281 176.300 -0.311 0.000 1.069 579 R CA -0.169 55.789 56.100 -0.238 0.000 0.941 579 R CB -0.660 29.557 30.300 -0.139 0.000 0.998 579 R HN 0.604 8.665 8.270 -0.349 0.000 0.452 580 F N 5.560 125.466 119.950 -0.072 0.000 2.509 580 F HA 0.638 5.401 4.527 0.091 -0.181 0.334 580 F C -0.424 175.413 175.800 0.062 0.000 1.060 580 F CA -1.437 56.547 58.000 -0.026 0.000 0.997 580 F CB 3.958 42.827 39.000 -0.218 0.000 1.271 580 F HN 0.828 9.058 8.300 0.077 0.116 0.488 581 F N 1.112 121.233 119.950 0.285 0.000 2.745 581 F HA 0.363 5.131 4.527 0.117 -0.170 0.343 581 F C -2.631 173.445 175.800 0.460 0.000 1.196 581 F CA -1.700 56.446 58.000 0.244 0.000 1.021 581 F CB 2.878 42.005 39.000 0.211 0.000 1.297 581 F HN 0.340 9.025 8.300 0.642 0.000 0.486 582 F N 8.214 127.907 119.950 -0.427 0.000 2.375 582 F HA 0.729 5.217 4.527 -0.454 -0.232 0.362 582 F C -0.658 174.741 175.800 -0.668 0.000 1.129 582 F CA -3.737 53.978 58.000 -0.475 0.000 1.154 582 F CB -0.492 38.331 39.000 -0.295 0.000 1.205 582 F HN 0.839 8.953 8.300 -0.131 0.107 0.513 583 Y N 2.290 122.304 120.300 -0.477 0.000 2.446 583 Y HA 0.504 4.845 4.550 -0.349 0.000 0.338 583 Y C -0.898 174.924 175.900 -0.130 0.000 1.055 583 Y CA -2.740 55.148 58.100 -0.355 0.000 1.101 583 Y CB 1.625 39.921 38.460 -0.274 0.000 1.221 583 Y HN 0.280 8.101 8.280 -0.765 0.000 0.460 584 T N 0.397 114.991 114.554 0.067 0.000 2.788 584 T HA 0.092 4.368 4.350 -0.124 0.000 0.287 584 T C 1.801 176.573 174.700 0.120 0.000 1.007 584 T CA -1.745 60.355 62.100 0.001 0.000 1.005 584 T CB 1.227 70.109 68.868 0.023 0.000 1.012 584 T HN 0.106 8.437 8.240 0.152 0.000 0.530 585 S N 0.041 115.759 115.700 0.030 0.000 2.402 585 S HA -0.413 4.160 4.470 0.172 0.000 0.233 585 S C 0.910 175.436 174.600 -0.123 0.000 1.030 585 S CA 2.753 60.962 58.200 0.016 0.000 1.003 585 S CB -0.295 62.865 63.200 -0.066 0.000 0.813 585 S HN 0.298 8.578 8.310 -0.049 0.000 0.477 586 K N -0.696 119.683 120.400 -0.036 0.000 2.361 586 K HA 0.033 4.281 4.320 -0.121 0.000 0.196 586 K C -0.064 176.542 176.600 0.009 0.000 1.039 586 K CA -0.433 55.823 56.287 -0.052 0.000 1.001 586 K CB 0.262 32.750 32.500 -0.020 0.000 0.795 586 K HN -0.423 7.805 8.250 0.002 0.023 0.495 587 E N -0.248 120.033 120.200 0.135 0.000 2.194 587 E HA 0.321 4.736 4.350 0.109 0.000 0.284 587 E C -1.990 174.746 176.600 0.225 0.000 1.035 587 E CA -3.008 53.498 56.400 0.176 0.000 0.836 587 E CB 0.616 30.449 29.700 0.221 0.000 1.070 587 E HN -0.611 7.763 8.360 0.197 0.104 0.401 588 P HA -0.006 4.492 4.420 0.131 0.000 0.271 588 P C -0.161 177.195 177.300 0.094 0.000 1.233 588 P CA -0.518 62.653 63.100 0.118 0.000 0.789 588 P CB 0.882 32.633 31.700 0.085 0.000 0.951 589 V N 0.926 120.874 119.914 0.058 0.000 2.515 589 V HA -0.443 3.587 4.120 -0.150 0.000 0.250 589 V C 2.039 178.137 176.094 0.006 0.000 1.058 589 V CA 3.865 66.141 62.300 -0.040 0.000 1.064 589 V CB -0.755 31.025 31.823 -0.071 0.000 0.675 589 V HN 0.419 8.656 8.190 0.077 0.000 0.461 590 A N -1.104 121.754 122.820 0.062 0.000 1.968 590 A HA -0.148 4.197 4.320 0.043 0.000 0.217 590 A C 2.323 179.926 177.584 0.031 0.000 1.169 590 A CA 3.174 55.242 52.037 0.051 0.000 0.638 590 A CB -0.615 18.426 19.000 0.069 0.000 0.812 590 A HN 0.306 8.499 8.150 0.096 0.015 0.446 591 S N 0.255 115.979 115.700 0.040 0.000 2.357 591 S HA -0.246 4.249 4.470 0.041 0.000 0.221 591 S C 2.245 176.870 174.600 0.041 0.000 1.031 591 S CA 3.804 62.032 58.200 0.046 0.000 0.982 591 S CB 0.133 63.373 63.200 0.066 0.000 0.853 591 S HN -0.757 7.483 8.310 0.052 0.101 0.458 592 I N -0.692 119.888 120.570 0.016 0.000 2.226 592 I HA -0.322 3.935 4.170 0.144 0.000 0.245 592 I C 1.285 177.381 176.117 -0.035 0.000 1.100 592 I CA 3.144 64.449 61.300 0.009 0.000 1.374 592 I CB -0.695 37.163 38.000 -0.235 0.000 1.057 592 I HN 0.178 8.386 8.210 -0.002 0.000 0.413 593 I N 1.196 121.733 120.570 -0.055 0.000 2.127 593 I HA -0.666 3.464 4.170 -0.067 0.000 0.241 593 I C 1.888 177.979 176.117 -0.043 0.000 1.075 593 I CA 4.522 65.793 61.300 -0.048 0.000 1.334 593 I CB -0.452 37.534 38.000 -0.023 0.000 1.040 593 I HN -0.400 7.776 8.210 -0.057 0.000 0.405 594 T N -0.047 114.496 114.554 -0.019 0.000 2.685 594 T HA -0.457 4.032 4.350 -0.018 -0.150 0.268 594 T C 1.367 176.046 174.700 -0.034 0.000 1.034 594 T CA 4.555 66.646 62.100 -0.016 0.000 1.149 594 T CB -0.325 68.546 68.868 0.005 0.000 0.860 594 T HN -0.059 8.178 8.240 -0.005 0.000 0.449 595 K N 0.996 121.374 120.400 -0.036 0.000 1.985 595 K HA -0.284 4.009 4.320 -0.045 0.000 0.210 595 K C 2.436 178.924 176.600 -0.186 0.000 1.047 595 K CA 2.723 58.965 56.287 -0.076 0.000 0.932 595 K CB -0.241 32.256 32.500 -0.005 0.000 0.716 595 K HN -0.569 7.543 8.250 -0.015 0.128 0.439 596 L N -2.228 118.846 121.223 -0.249 0.000 2.263 596 L HA -0.488 3.619 4.340 -0.389 0.000 0.216 596 L C 1.825 178.605 176.870 -0.150 0.000 1.111 596 L CA 2.782 57.464 54.840 -0.264 0.000 0.773 596 L CB -1.054 40.886 42.059 -0.199 0.000 0.906 596 L HN 0.238 8.347 8.230 -0.203 0.000 0.439 597 N N -1.259 117.380 118.700 -0.101 0.000 2.205 597 N HA -0.283 4.423 4.740 -0.057 0.000 0.186 597 N C 1.302 176.772 175.510 -0.066 0.000 1.015 597 N CA 2.341 55.351 53.050 -0.066 0.000 0.862 597 N CB -0.045 38.417 38.487 -0.043 0.000 0.986 597 N HN -0.322 7.814 8.380 -0.099 0.185 0.429 598 S N -1.274 114.377 115.700 -0.081 0.000 2.436 598 S HA -0.077 4.366 4.470 -0.046 0.000 0.228 598 S C 0.557 175.115 174.600 -0.071 0.000 1.014 598 S CA 2.376 60.538 58.200 -0.064 0.000 0.950 598 S CB 0.567 63.729 63.200 -0.062 0.000 0.784 598 S HN 0.138 8.249 8.310 -0.106 0.135 0.504 599 L N -1.482 119.680 121.223 -0.102 0.000 2.145 599 L HA -0.115 4.174 4.340 -0.084 0.000 0.201 599 L C -0.253 176.573 176.870 -0.074 0.000 1.075 599 L CA 1.034 55.812 54.840 -0.103 0.000 0.773 599 L CB 0.744 42.701 42.059 -0.169 0.000 0.936 599 L HN -0.871 7.155 8.230 -0.134 0.123 0.451 600 N N -4.635 114.021 118.700 -0.073 0.000 2.678 600 N HA -0.442 4.269 4.740 -0.049 0.000 0.249 600 N C -0.509 174.978 175.510 -0.038 0.000 1.119 600 N CA 1.123 54.143 53.050 -0.049 0.000 0.718 600 N CB -1.952 36.513 38.487 -0.037 0.000 1.060 600 N HN -0.003 8.321 8.380 -0.093 0.000 0.552 601 E N -2.774 117.399 120.200 -0.045 0.000 2.349 601 E HA 0.181 4.514 4.350 -0.028 0.000 0.262 601 E C -1.997 174.592 176.600 -0.019 0.000 1.088 601 E CA -2.216 54.165 56.400 -0.033 0.000 0.899 601 E CB 0.305 29.981 29.700 -0.039 0.000 1.044 601 E HN -0.103 8.180 8.360 -0.062 0.040 0.420 602 P HA -0.099 4.328 4.420 0.012 0.000 0.265 602 P C -1.441 175.866 177.300 0.012 0.000 1.222 602 P CA 0.077 63.182 63.100 0.007 0.000 0.767 602 P CB -0.027 31.682 31.700 0.014 0.000 0.801 603 L N 3.773 125.012 121.223 0.026 0.000 2.358 603 L HA 0.885 5.432 4.340 0.031 -0.188 0.268 603 L C -0.517 176.396 176.870 0.073 0.000 1.032 603 L CA -1.517 53.348 54.840 0.042 0.000 0.805 603 L CB 3.056 45.143 42.059 0.046 0.000 1.253 603 L HN 0.598 8.724 8.230 0.023 0.118 0.452 604 V N -0.624 119.347 119.914 0.096 0.000 2.623 604 V HA 0.626 4.971 4.120 0.092 -0.170 0.304 604 V C -1.988 174.182 176.094 0.127 0.000 1.054 604 V CA -1.937 60.444 62.300 0.134 0.000 0.882 604 V CB 2.416 34.404 31.823 0.275 0.000 1.002 604 V HN -0.119 8.121 8.190 0.083 0.000 0.424 605 T N 6.285 120.894 114.554 0.093 0.000 2.711 605 T HA 0.341 4.780 4.350 0.148 0.000 0.302 605 T C -1.633 173.095 174.700 0.047 0.000 1.373 605 T CA -1.854 60.310 62.100 0.107 0.000 1.000 605 T CB 2.331 71.278 68.868 0.132 0.000 1.483 605 T HN 0.777 9.043 8.240 0.043 0.000 0.499 606 M N -0.257 119.382 119.600 0.064 0.000 2.245 606 M HA 0.557 5.243 4.480 -0.064 -0.244 0.292 606 M C -0.648 175.653 176.300 0.000 0.000 1.176 606 M CA -1.178 54.129 55.300 0.013 0.000 1.035 606 M CB 0.124 32.772 32.600 0.081 0.000 1.440 606 M HN 0.509 8.865 8.290 0.110 0.000 0.494 607 P HA 0.019 4.453 4.420 0.023 0.000 0.261 607 P C -1.179 176.215 177.300 0.157 0.000 1.650 607 P CA -0.121 62.992 63.100 0.023 0.000 0.846 607 P CB -2.072 29.579 31.700 -0.081 0.000 1.758 608 I N -2.914 117.729 120.570 0.120 0.000 4.848 608 I HA -0.532 3.708 4.170 0.117 0.000 0.043 608 I C 1.901 178.019 176.117 0.003 0.000 0.633 608 I CA 3.060 64.403 61.300 0.071 0.000 0.393 608 I CB -1.760 36.243 38.000 0.005 0.000 0.427 608 I HN 0.158 8.308 8.210 0.104 0.122 0.154 609 G N -0.827 107.944 108.800 -0.049 0.000 3.213 609 G HA2 -0.082 3.674 3.960 -0.339 0.000 0.263 609 G HA3 -0.082 3.681 3.960 -0.327 0.000 0.263 609 G C -1.724 173.260 174.900 0.141 0.000 0.829 609 G CA -0.266 44.724 45.100 -0.184 0.000 1.983 609 G HN 0.271 8.571 8.290 0.017 0.000 0.616 610 Y N 3.425 123.757 120.300 0.053 0.000 2.678 610 Y HA 0.246 4.952 4.550 0.261 0.000 0.274 610 Y C -1.986 173.997 175.900 0.139 0.000 1.114 610 Y CA 0.985 59.181 58.100 0.159 0.000 1.274 610 Y CB 2.318 40.862 38.460 0.140 0.000 1.438 610 Y HN -0.388 7.929 8.280 0.175 0.068 0.493 611 V N -5.611 114.192 119.914 -0.185 0.000 3.141 611 V HA 0.013 3.974 4.120 -0.266 0.000 0.225 611 V C 2.109 178.154 176.094 -0.082 0.000 1.352 611 V CA 0.864 63.002 62.300 -0.271 0.000 1.316 611 V CB 1.346 32.888 31.823 -0.468 0.000 1.126 611 V HN -0.335 7.843 8.190 -0.021 0.000 0.493 612 T N 2.872 117.412 114.554 -0.024 0.000 2.699 612 T HA -0.309 4.048 4.350 0.011 0.000 0.268 612 T C 0.850 175.638 174.700 0.146 0.000 1.036 612 T CA 3.298 65.427 62.100 0.047 0.000 1.147 612 T CB -0.131 68.768 68.868 0.051 0.000 0.862 612 T HN 0.219 8.444 8.240 -0.025 0.000 0.446 613 H N -1.610 117.399 119.070 -0.101 0.000 2.520 613 H HA 0.132 4.626 4.556 -0.103 0.000 0.284 613 H C -0.384 174.858 175.328 -0.145 0.000 1.037 613 H CA -0.623 55.329 56.048 -0.160 0.000 1.168 613 H CB -0.025 29.569 29.762 -0.281 0.000 1.497 613 H HN -0.154 8.160 8.280 0.094 0.023 0.547 614 G N -1.002 107.829 108.800 0.052 0.000 2.143 614 G HA2 -0.410 3.581 3.960 0.051 0.000 0.249 614 G HA3 -0.410 3.616 3.960 0.110 0.000 0.249 614 G C -0.538 174.524 174.900 0.271 0.000 0.981 614 G CA 0.489 45.654 45.100 0.107 0.000 0.665 614 G HN -0.253 7.850 8.290 0.029 0.204 0.528 615 F N -0.653 119.323 119.950 0.043 0.000 2.181 615 F HA -0.008 4.547 4.527 0.047 0.000 0.285 615 F C -0.166 175.668 175.800 0.058 0.000 1.134 615 F CA -1.374 56.664 58.000 0.063 0.000 1.139 615 F CB 0.844 39.910 39.000 0.110 0.000 1.614 615 F HN -0.468 7.968 8.300 0.227 0.000 0.519 616 N N -2.733 116.128 118.700 0.267 0.000 2.457 616 N HA 0.188 5.088 4.740 0.266 0.000 0.290 616 N C 1.079 176.812 175.510 0.372 0.000 1.232 616 N CA -1.279 51.919 53.050 0.247 0.000 0.852 616 N CB 2.852 41.389 38.487 0.083 0.000 1.313 616 N HN 0.062 8.591 8.380 0.249 0.000 0.522 617 L N 2.424 123.900 121.223 0.421 0.000 2.127 617 L HA -0.350 4.120 4.340 0.216 0.000 0.211 617 L C 1.554 178.414 176.870 -0.018 0.000 1.089 617 L CA 3.833 58.834 54.840 0.270 0.000 0.757 617 L CB 0.329 42.577 42.059 0.314 0.000 0.899 617 L HN 0.507 9.016 8.230 0.465 0.000 0.434 618 E N -1.157 118.797 120.200 -0.410 0.000 2.028 618 E HA -0.424 2.537 4.350 -2.314 0.000 0.190 618 E C 1.363 177.647 176.600 -0.527 0.000 0.984 618 E CA 3.627 59.347 56.400 -1.133 0.000 0.800 618 E CB -0.621 28.488 29.700 -0.985 0.000 0.758 618 E HN 0.494 8.700 8.360 -0.189 0.040 0.448 619 E N -1.696 118.326 120.200 -0.297 0.000 2.106 619 E HA -0.255 3.914 4.350 -0.302 0.000 0.192 619 E C 2.175 178.760 176.600 -0.025 0.000 0.984 619 E CA 2.747 58.983 56.400 -0.275 0.000 0.806 619 E CB -0.559 28.846 29.700 -0.491 0.000 0.750 619 E HN 0.252 8.459 8.360 -0.254 0.000 0.458 620 A N -0.022 122.918 122.820 0.200 0.000 1.845 620 A HA -0.196 4.565 4.320 0.536 -0.120 0.215 620 A C 2.029 179.727 177.584 0.190 0.000 1.195 620 A CA 3.060 55.313 52.037 0.359 0.000 0.616 620 A CB -0.594 18.662 19.000 0.427 0.000 0.832 620 A HN 0.197 8.423 8.150 0.155 0.017 0.443 621 A N -1.561 121.271 122.820 0.021 0.000 1.877 621 A HA -0.293 3.943 4.320 -0.139 0.000 0.216 621 A C 2.117 179.624 177.584 -0.128 0.000 1.186 621 A CA 2.540 54.443 52.037 -0.223 0.000 0.620 621 A CB -0.620 18.035 19.000 -0.575 0.000 0.822 621 A HN -0.413 7.722 8.150 -0.026 0.000 0.443 622 R N -1.921 118.503 120.500 -0.127 0.000 2.097 622 R HA -0.426 3.864 4.340 -0.083 0.000 0.236 622 R C 2.201 178.492 176.300 -0.016 0.000 1.135 622 R CA 3.725 59.775 56.100 -0.082 0.000 0.934 622 R CB -0.169 30.064 30.300 -0.113 0.000 0.846 622 R HN -0.103 8.053 8.270 -0.189 0.000 0.431 623 C N -1.518 117.804 119.300 0.038 0.000 2.413 623 C HA -0.349 4.151 4.460 0.068 0.000 0.276 623 C C 2.755 177.788 174.990 0.071 0.000 1.248 623 C CA 3.803 62.876 59.018 0.091 0.000 1.742 623 C CB -0.081 27.790 27.740 0.219 0.000 2.017 623 C HN -0.398 7.856 8.230 0.040 0.000 0.481 624 M N -0.942 118.707 119.600 0.082 0.000 2.296 624 M HA -0.310 4.213 4.480 0.071 0.000 0.265 624 M C 2.338 178.668 176.300 0.049 0.000 1.064 624 M CA 2.528 57.878 55.300 0.083 0.000 1.109 624 M CB -0.850 31.846 32.600 0.161 0.000 1.396 624 M HN -0.212 8.046 8.290 0.095 0.089 0.430 625 R N -1.620 118.892 120.500 0.021 0.000 2.152 625 R HA -0.290 4.058 4.340 0.013 0.000 0.232 625 R C 1.599 177.904 176.300 0.009 0.000 1.117 625 R CA 3.306 59.411 56.100 0.008 0.000 0.981 625 R CB -0.851 29.443 30.300 -0.011 0.000 0.870 625 R HN -0.233 7.948 8.270 0.006 0.093 0.451 626 S N -2.170 113.537 115.700 0.013 0.000 2.507 626 S HA -0.157 4.316 4.470 0.005 0.000 0.235 626 S C -0.490 174.115 174.600 0.008 0.000 0.988 626 S CA 1.901 60.108 58.200 0.011 0.000 0.944 626 S CB 0.065 63.276 63.200 0.018 0.000 0.762 626 S HN -0.544 7.644 8.310 0.018 0.133 0.526 627 L N 0.884 122.113 121.223 0.011 0.000 2.361 627 L HA 0.038 4.372 4.340 -0.009 0.000 0.278 627 L C -0.044 176.826 176.870 -0.001 0.000 1.113 627 L CA 0.247 55.088 54.840 0.001 0.000 0.849 627 L CB 0.622 42.685 42.059 0.006 0.000 1.155 627 L HN -0.549 7.503 8.230 0.020 0.190 0.452 628 K N 7.355 127.749 120.400 -0.010 0.000 2.708 628 K HA 0.066 4.382 4.320 -0.006 0.000 0.219 628 K C -1.187 175.404 176.600 -0.014 0.000 1.068 628 K CA -1.251 55.030 56.287 -0.010 0.000 1.212 628 K CB -1.906 30.587 32.500 -0.013 0.000 0.978 628 K HN 0.448 8.688 8.250 -0.016 0.000 0.475 629 A N -0.539 122.274 122.820 -0.012 0.000 2.475 629 A HA 0.356 4.668 4.320 -0.013 0.000 0.301 629 A C -3.346 174.238 177.584 -0.000 0.000 1.059 629 A CA -2.441 49.589 52.037 -0.012 0.000 0.710 629 A CB 0.518 19.502 19.000 -0.026 0.000 1.288 629 A HN -0.848 7.208 8.150 -0.005 0.091 0.408 630 P HA -0.067 4.361 4.420 0.013 0.000 0.268 630 P C -1.972 175.339 177.300 0.018 0.000 1.205 630 P CA 0.104 63.212 63.100 0.012 0.000 0.771 630 P CB 0.583 32.292 31.700 0.015 0.000 0.858 631 A N 2.048 124.881 122.820 0.022 0.000 2.550 631 A HA 0.125 4.559 4.320 0.032 -0.095 0.282 631 A C -1.109 176.477 177.584 0.003 0.000 1.071 631 A CA -0.287 51.765 52.037 0.025 0.000 0.838 631 A CB 2.079 21.099 19.000 0.033 0.000 1.361 631 A HN -0.041 8.120 8.150 0.019 0.000 0.408 632 V N 5.229 125.136 119.914 -0.011 0.000 2.673 632 V HA -0.166 4.080 4.120 -0.125 -0.200 0.303 632 V C -0.436 175.585 176.094 -0.121 0.000 1.046 632 V CA 1.417 63.657 62.300 -0.100 0.000 1.126 632 V CB 1.037 32.782 31.823 -0.129 0.000 0.934 632 V HN 0.163 8.369 8.190 0.026 0.000 0.487 633 V N 6.909 126.696 119.914 -0.211 0.000 2.628 633 V HA 0.655 4.876 4.120 -0.187 -0.213 0.306 633 V C -1.400 174.482 176.094 -0.353 0.000 1.045 633 V CA -2.018 60.119 62.300 -0.272 0.000 0.905 633 V CB 3.696 35.283 31.823 -0.392 0.000 0.997 633 V HN -0.239 7.800 8.190 -0.251 0.000 0.436 634 S N 4.606 120.141 115.700 -0.276 0.000 2.596 634 S HA 0.704 5.227 4.470 -0.297 -0.231 0.318 634 S C -0.708 173.773 174.600 -0.198 0.000 1.097 634 S CA -1.927 56.144 58.200 -0.216 0.000 1.080 634 S CB 1.260 64.437 63.200 -0.038 0.000 0.991 634 S HN 0.129 8.316 8.310 -0.205 0.000 0.471 635 V N 4.044 123.830 119.914 -0.213 0.000 2.547 635 V HA 0.480 4.519 4.120 -0.136 0.000 0.299 635 V C -0.318 175.755 176.094 -0.035 0.000 1.040 635 V CA -2.374 59.835 62.300 -0.153 0.000 0.913 635 V CB 1.340 33.036 31.823 -0.211 0.000 0.992 635 V HN -0.151 7.910 8.190 -0.216 0.000 0.449 636 S N 2.583 118.300 115.700 0.029 0.000 2.723 636 S HA -0.135 4.508 4.470 0.068 -0.132 0.231 636 S C -0.422 174.211 174.600 0.055 0.000 0.967 636 S CA 1.555 59.793 58.200 0.064 0.000 0.958 636 S CB 0.031 63.289 63.200 0.096 0.000 0.778 636 S HN 0.446 8.785 8.310 0.049 0.000 0.537 637 S N -1.058 114.660 115.700 0.032 0.000 2.540 637 S HA 0.363 4.855 4.470 0.037 0.000 0.275 637 S C -1.763 172.841 174.600 0.007 0.000 1.123 637 S CA -2.854 55.363 58.200 0.029 0.000 0.907 637 S CB 1.778 65.002 63.200 0.040 0.000 1.081 637 S HN -0.752 7.441 8.310 0.005 0.119 0.476 638 P HA -0.042 4.371 4.420 -0.012 0.000 0.217 638 P C 1.127 178.422 177.300 -0.009 0.000 1.151 638 P CA 2.001 65.100 63.100 -0.000 0.000 0.828 638 P CB 0.420 32.128 31.700 0.012 0.000 0.788 639 D N -2.389 118.011 120.400 0.000 0.000 2.348 639 D HA -0.186 4.448 4.640 -0.009 0.000 0.216 639 D C 0.737 177.031 176.300 -0.011 0.000 0.970 639 D CA 2.219 56.217 54.000 -0.004 0.000 0.889 639 D CB -0.261 40.543 40.800 0.007 0.000 0.912 639 D HN 0.373 8.749 8.370 0.009 0.000 0.524 640 A N -2.537 120.278 122.820 -0.008 0.000 2.169 640 A HA 0.155 4.471 4.320 -0.007 0.000 0.210 640 A C 0.694 178.270 177.584 -0.014 0.000 1.168 640 A CA 1.266 53.299 52.037 -0.006 0.000 0.813 640 A CB 0.072 19.077 19.000 0.007 0.000 0.861 640 A HN -0.768 7.279 8.150 -0.007 0.099 0.481 641 V N 0.342 120.234 119.914 -0.036 0.000 2.392 641 V HA -0.507 3.584 4.120 -0.049 0.000 0.249 641 V C 1.812 177.897 176.094 -0.014 0.000 1.059 641 V CA 4.577 66.853 62.300 -0.040 0.000 1.051 641 V CB -0.421 31.359 31.823 -0.071 0.000 0.658 641 V HN -0.339 7.712 8.190 -0.039 0.115 0.455 642 T N 1.157 115.687 114.554 -0.040 0.000 2.643 642 T HA -0.328 3.987 4.350 -0.059 0.000 0.264 642 T C 1.796 176.422 174.700 -0.124 0.000 1.045 642 T CA 5.292 67.353 62.100 -0.065 0.000 1.155 642 T CB -0.586 68.247 68.868 -0.059 0.000 0.863 642 T HN -0.316 7.880 8.240 -0.039 0.020 0.420 643 T N 4.961 119.424 114.554 -0.151 0.000 2.684 643 T HA -0.371 3.744 4.350 -0.392 0.000 0.267 643 T C 1.427 175.800 174.700 -0.545 0.000 1.036 643 T CA 4.976 66.871 62.100 -0.342 0.000 1.148 643 T CB -0.179 68.563 68.868 -0.211 0.000 0.863 643 T HN -0.584 7.599 8.240 -0.096 0.000 0.436 644 Y N 2.203 122.324 120.300 -0.298 0.000 2.128 644 Y HA -0.515 4.093 4.550 0.097 0.000 0.284 644 Y C 1.466 177.304 175.900 -0.103 0.000 1.154 644 Y CA 3.883 61.917 58.100 -0.109 0.000 1.149 644 Y CB 0.139 38.559 38.460 -0.067 0.000 0.976 644 Y HN 0.308 8.616 8.280 0.047 0.000 0.505 645 N N -0.856 117.856 118.700 0.021 0.000 2.149 645 N HA -0.421 4.327 4.740 0.013 0.000 0.188 645 N C 2.398 177.834 175.510 -0.125 0.000 1.019 645 N CA 4.109 57.141 53.050 -0.030 0.000 0.857 645 N CB -0.073 38.403 38.487 -0.018 0.000 0.997 645 N HN -0.058 8.370 8.380 0.079 0.000 0.426 646 G N -0.086 108.585 108.800 -0.215 0.000 2.446 646 G HA2 -0.298 3.573 3.960 -0.148 0.000 0.217 646 G HA3 -0.298 3.502 3.960 -0.335 -0.041 0.217 646 G C 1.528 176.313 174.900 -0.192 0.000 1.168 646 G CA 2.335 47.292 45.100 -0.239 0.000 0.771 646 G HN 0.339 8.389 8.290 -0.241 0.095 0.551 647 Y N 1.545 121.753 120.300 -0.154 0.000 2.181 647 Y HA -0.274 4.198 4.550 -0.130 0.000 0.288 647 Y C 2.295 178.079 175.900 -0.193 0.000 1.146 647 Y CA 1.622 59.610 58.100 -0.187 0.000 1.164 647 Y CB -0.679 37.621 38.460 -0.267 0.000 0.982 647 Y HN -0.492 7.352 8.280 -0.586 0.084 0.515 648 L N -3.436 117.734 121.223 -0.089 0.000 2.275 648 L HA -0.315 3.972 4.340 -0.088 0.000 0.215 648 L C 2.052 178.895 176.870 -0.045 0.000 1.119 648 L CA 2.627 57.413 54.840 -0.090 0.000 0.790 648 L CB -0.636 41.364 42.059 -0.098 0.000 0.919 648 L HN -0.146 7.908 8.230 -0.165 0.076 0.443 649 T N -1.423 113.105 114.554 -0.043 0.000 3.009 649 T HA -0.070 4.264 4.350 -0.026 0.000 0.258 649 T C 1.376 176.065 174.700 -0.019 0.000 1.063 649 T CA 3.124 65.205 62.100 -0.031 0.000 1.139 649 T CB 0.170 69.014 68.868 -0.040 0.000 0.890 649 T HN -0.183 7.894 8.240 -0.060 0.126 0.471 650 S N -0.324 115.371 115.700 -0.008 0.000 2.535 650 S HA 0.067 4.534 4.470 -0.004 0.000 0.214 650 S C -0.458 174.147 174.600 0.008 0.000 0.980 650 S CA 0.674 58.877 58.200 0.005 0.000 0.907 650 S CB 0.690 63.903 63.200 0.021 0.000 0.790 650 S HN -0.297 7.908 8.310 -0.006 0.102 0.510 651 S N 0.000 115.701 115.700 0.001 0.000 2.498 651 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 651 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 651 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 651 S HN 0.000 8.309 8.310 -0.002 0.000 0.517