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 1xwe_13_A DATA FIRST_RESID 1508 DATA SEQUENCE GSHMADcGQM QEELDLTISA ETRKQTAcKP EIAYAYKVSI TSITVENVFV DATA SEQUENCE KYKATLLDIY KTGEAVAEKD SEITFIKKVT cTNAELVKGR QYLIMGKEAL DATA SEQUENCE QIKYNASFRY IYPLDSLTWI EYWPRDTTCS SCQAFLANLD EFAEDIFLNG DATA SEQUENCE c 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 1508 G HA2 0.000 nan 3.960 nan 0.000 0.244 1508 G HA3 0.000 3.896 3.960 -0.106 0.000 0.244 1508 G C 0.000 174.807 174.900 -0.156 0.000 0.946 1508 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 1509 S N 1.220 116.809 115.700 -0.185 0.000 2.546 1509 S HA 0.188 4.523 4.470 -0.225 0.000 0.274 1509 S C -1.152 173.309 174.600 -0.231 0.000 1.121 1509 S CA -0.570 57.516 58.200 -0.191 0.000 0.887 1509 S CB 2.297 65.453 63.200 -0.073 0.000 1.094 1509 S HN -0.157 8.059 8.310 -0.158 0.000 0.474 1510 H N 1.643 120.707 119.070 -0.011 0.000 2.505 1510 H HA 0.184 4.734 4.556 -0.010 0.000 0.351 1510 H C -0.664 174.657 175.328 -0.012 0.000 1.151 1510 H CA -0.303 55.739 56.048 -0.011 0.000 1.339 1510 H CB 0.784 30.539 29.762 -0.012 0.000 1.483 1510 H HN 0.048 8.302 8.280 -0.044 0.000 0.558 1511 M N 2.597 122.266 119.600 0.116 0.000 2.149 1511 M HA 0.115 4.625 4.480 0.049 0.000 0.273 1511 M C -2.089 174.238 176.300 0.045 0.000 0.972 1511 M CA 0.309 55.643 55.300 0.056 0.000 0.984 1511 M CB 1.121 33.738 32.600 0.027 0.000 1.699 1511 M HN 0.035 8.406 8.290 0.136 0.000 0.462 1512 A N 6.471 129.310 122.820 0.031 0.000 2.476 1512 A HA 0.354 4.686 4.320 0.019 0.000 0.280 1512 A C -2.567 175.023 177.584 0.010 0.000 1.081 1512 A CA 0.119 52.167 52.037 0.018 0.000 0.753 1512 A CB 2.087 21.093 19.000 0.010 0.000 1.248 1512 A HN 0.079 8.246 8.150 0.029 0.000 0.424 1513 D N 3.096 123.502 120.400 0.010 0.000 2.454 1513 D HA 0.229 4.869 4.640 -0.001 0.000 0.225 1513 D C -0.192 176.118 176.300 0.016 0.000 1.081 1513 D CA -0.089 53.915 54.000 0.006 0.000 0.864 1513 D CB 0.544 41.346 40.800 0.003 0.000 1.040 1513 D HN 0.008 8.386 8.370 0.013 0.000 0.517 1514 c N 1.579 120.191 118.600 0.019 0.000 2.589 1514 c HA 0.425 5.019 4.570 0.040 0.000 0.307 1514 c C 0.259 174.378 174.090 0.047 0.000 1.328 1514 c CA -2.286 54.066 56.329 0.038 0.000 1.742 1514 c CB -0.573 41.964 42.510 0.046 0.000 2.037 1514 c HN 0.462 8.700 8.230 0.012 0.000 0.592 1515 G N -0.910 107.907 108.800 0.028 0.000 4.109 1515 G HA2 -0.055 4.178 3.960 0.054 0.000 0.191 1515 G HA3 -0.055 3.915 3.960 0.016 0.000 0.191 1515 G C -1.901 172.995 174.900 -0.006 0.000 1.163 1515 G CA 0.341 45.456 45.100 0.025 0.000 0.953 1515 G HN -0.434 7.763 8.290 0.015 0.102 0.502 1516 Q N -0.545 119.236 119.800 -0.031 0.000 2.449 1516 Q HA -0.388 3.916 4.340 -0.059 0.000 0.300 1516 Q C -1.037 174.891 176.000 -0.120 0.000 1.317 1516 Q CA 0.588 56.356 55.803 -0.057 0.000 0.836 1516 Q CB -1.341 27.381 28.738 -0.027 0.000 0.935 1516 Q HN -0.006 8.248 8.270 -0.027 0.000 0.305 1517 M N 0.922 120.433 119.600 -0.148 0.000 2.494 1517 M HA 0.501 4.812 4.480 -0.281 0.000 0.300 1517 M C -0.455 175.701 176.300 -0.239 0.000 1.189 1517 M CA -0.513 54.657 55.300 -0.217 0.000 0.982 1517 M CB 2.234 34.726 32.600 -0.180 0.000 1.534 1517 M HN -0.159 8.059 8.290 -0.120 0.000 0.488 1518 Q N -1.068 118.550 119.800 -0.303 0.000 2.169 1518 Q HA 0.203 4.409 4.340 -0.223 0.000 0.234 1518 Q C -0.394 175.515 176.000 -0.152 0.000 0.980 1518 Q CA -1.520 54.129 55.803 -0.257 0.000 0.941 1518 Q CB 1.066 29.586 28.738 -0.363 0.000 1.199 1518 Q HN -0.198 7.870 8.270 -0.337 0.000 0.496 1519 E N 0.316 120.442 120.200 -0.123 0.000 2.408 1519 E HA -0.036 4.233 4.350 -0.135 0.000 0.259 1519 E C 0.410 176.898 176.600 -0.188 0.000 1.110 1519 E CA 0.350 56.669 56.400 -0.135 0.000 0.929 1519 E CB 0.562 30.195 29.700 -0.111 0.000 0.971 1519 E HN 0.251 8.548 8.360 -0.106 0.000 0.438 1520 E N -0.969 119.068 120.200 -0.272 0.000 2.371 1520 E HA -0.141 4.075 4.350 -0.224 0.000 0.194 1520 E C -0.610 175.646 176.600 -0.573 0.000 1.012 1520 E CA 0.806 56.961 56.400 -0.409 0.000 0.860 1520 E CB 0.468 29.742 29.700 -0.710 0.000 0.811 1520 E HN 0.347 8.554 8.360 -0.255 0.000 0.502 1521 L N -1.439 119.492 121.223 -0.487 0.000 2.617 1521 L HA 0.116 3.843 4.340 -1.021 0.000 0.259 1521 L C -2.197 174.559 176.870 -0.191 0.000 0.995 1521 L CA -0.674 53.862 54.840 -0.507 0.000 0.899 1521 L CB 1.260 43.141 42.059 -0.296 0.000 1.181 1521 L HN -0.694 7.296 8.230 -0.334 0.040 0.437 1522 D N 1.384 121.787 120.400 0.006 0.000 2.476 1522 D HA 0.188 4.874 4.640 0.077 0.000 0.251 1522 D C -0.930 175.555 176.300 0.309 0.000 1.291 1522 D CA -0.632 53.468 54.000 0.165 0.000 0.939 1522 D CB 1.031 41.904 40.800 0.122 0.000 1.221 1522 D HN -0.129 8.203 8.370 -0.064 0.000 0.567 1523 L N 0.893 122.224 121.223 0.179 0.000 2.627 1523 L HA 0.126 4.528 4.340 0.103 0.000 0.232 1523 L C 0.986 177.885 176.870 0.047 0.000 1.150 1523 L CA 0.345 55.250 54.840 0.107 0.000 0.917 1523 L CB -0.439 41.665 42.059 0.075 0.000 1.104 1523 L HN 0.279 8.582 8.230 0.122 0.000 0.445 1524 T N -4.907 109.682 114.554 0.059 0.000 2.939 1524 T HA -0.183 4.180 4.350 0.023 0.000 0.254 1524 T C 0.433 175.149 174.700 0.026 0.000 1.041 1524 T CA 0.385 62.507 62.100 0.036 0.000 1.142 1524 T CB 0.710 69.602 68.868 0.039 0.000 0.874 1524 T HN -0.553 7.634 8.240 0.090 0.106 0.452 1525 I N 3.309 123.904 120.570 0.042 0.000 2.556 1525 I HA -0.170 4.017 4.170 0.029 0.000 0.284 1525 I C -0.796 175.294 176.117 -0.046 0.000 1.114 1525 I CA 0.313 61.628 61.300 0.026 0.000 1.418 1525 I CB 0.295 38.347 38.000 0.086 0.000 1.394 1525 I HN -0.476 7.912 8.210 0.076 -0.133 0.552 1526 S N 5.736 121.405 115.700 -0.051 0.000 2.694 1526 S HA 0.099 4.512 4.470 -0.095 0.000 0.278 1526 S C 0.422 174.956 174.600 -0.111 0.000 1.152 1526 S CA -0.912 57.242 58.200 -0.077 0.000 1.010 1526 S CB 1.758 64.932 63.200 -0.043 0.000 1.104 1526 S HN -0.471 7.821 8.310 -0.029 0.000 0.547 1527 A N 0.918 123.691 122.820 -0.079 0.000 1.854 1527 A HA -0.186 4.041 4.320 -0.155 0.000 0.214 1527 A C 1.895 179.493 177.584 0.023 0.000 1.192 1527 A CA 3.026 55.041 52.037 -0.036 0.000 0.611 1527 A CB 0.040 19.087 19.000 0.077 0.000 0.832 1527 A HN 0.692 8.809 8.150 -0.055 0.000 0.442 1528 E N -1.853 118.369 120.200 0.036 0.000 2.268 1528 E HA -0.391 4.017 4.350 0.097 0.000 0.195 1528 E C 1.970 178.553 176.600 -0.029 0.000 0.995 1528 E CA 2.787 59.209 56.400 0.037 0.000 0.836 1528 E CB -0.445 29.269 29.700 0.022 0.000 0.763 1528 E HN 0.368 8.741 8.360 0.021 0.000 0.491 1529 T N -1.302 113.215 114.554 -0.063 0.000 2.821 1529 T HA -0.258 4.046 4.350 -0.077 0.000 0.267 1529 T C 0.785 175.371 174.700 -0.190 0.000 1.046 1529 T CA 3.591 65.636 62.100 -0.092 0.000 1.139 1529 T CB -0.157 68.678 68.868 -0.055 0.000 0.871 1529 T HN 0.140 8.212 8.240 -0.054 0.136 0.454 1530 R N -3.905 116.446 120.500 -0.248 0.000 2.334 1530 R HA 0.134 4.064 4.340 -0.683 0.000 0.216 1530 R C 0.979 177.020 176.300 -0.430 0.000 0.905 1530 R CA 0.730 56.550 56.100 -0.466 0.000 1.064 1530 R CB 0.155 30.253 30.300 -0.337 0.000 1.046 1530 R HN -0.755 7.391 8.270 -0.207 0.000 0.508 1531 K N 0.570 120.885 120.400 -0.143 0.000 2.186 1531 K HA -0.051 4.513 4.320 0.406 0.000 0.202 1531 K C 1.158 177.760 176.600 0.003 0.000 1.052 1531 K CA 1.902 58.286 56.287 0.162 0.000 0.965 1531 K CB -0.043 32.652 32.500 0.326 0.000 0.746 1531 K HN -0.507 7.480 8.250 -0.116 0.193 0.457 1532 Q N -1.629 118.121 119.800 -0.084 0.000 2.297 1532 Q HA -0.276 4.036 4.340 -0.047 0.000 0.208 1532 Q C 0.585 176.503 176.000 -0.137 0.000 0.981 1532 Q CA 2.458 58.205 55.803 -0.092 0.000 0.876 1532 Q CB -0.981 27.697 28.738 -0.100 0.000 0.921 1532 Q HN -0.599 7.610 8.270 -0.102 0.000 0.446 1533 T N -2.842 111.562 114.554 -0.249 0.000 2.978 1533 T HA -0.033 4.185 4.350 -0.220 0.000 0.262 1533 T C 1.462 176.067 174.700 -0.158 0.000 1.063 1533 T CA 2.429 64.354 62.100 -0.291 0.000 1.140 1533 T CB -0.370 68.115 68.868 -0.638 0.000 0.886 1533 T HN -0.338 7.663 8.240 -0.315 0.050 0.470 1534 A N 3.186 125.957 122.820 -0.082 0.000 1.865 1534 A HA -0.186 4.152 4.320 0.030 0.000 0.217 1534 A C 0.790 178.383 177.584 0.016 0.000 1.191 1534 A CA 2.884 54.936 52.037 0.026 0.000 0.623 1534 A CB -0.833 18.252 19.000 0.142 0.000 0.826 1534 A HN -0.075 7.898 8.150 -0.089 0.124 0.444 1535 c N -3.823 114.781 118.600 0.006 0.000 2.613 1535 c HA 0.017 4.596 4.570 0.015 0.000 0.273 1535 c C -0.312 173.769 174.090 -0.015 0.000 1.304 1535 c CA -0.741 55.590 56.329 0.003 0.000 1.702 1535 c CB -2.143 40.370 42.510 0.005 0.000 1.792 1535 c HN -0.280 7.952 8.230 0.004 0.000 0.588 1536 K N 1.180 121.559 120.400 -0.035 0.000 2.401 1536 K HA 0.045 4.344 4.320 -0.036 0.000 0.278 1536 K C -0.079 176.504 176.600 -0.028 0.000 1.018 1536 K CA -0.525 55.738 56.287 -0.041 0.000 0.981 1536 K CB 0.343 32.804 32.500 -0.064 0.000 0.933 1536 K HN -0.863 7.128 8.250 -0.045 0.232 0.477 1537 P HA -0.253 4.161 4.420 -0.010 0.000 0.214 1537 P C -0.057 177.232 177.300 -0.018 0.000 1.163 1537 P CA 2.274 65.365 63.100 -0.014 0.000 0.889 1537 P CB 0.122 31.816 31.700 -0.010 0.000 0.790 1538 E N -4.622 115.567 120.200 -0.019 0.000 2.331 1538 E HA -0.229 4.112 4.350 -0.014 0.000 0.199 1538 E C -0.253 176.324 176.600 -0.038 0.000 1.008 1538 E CA 0.778 57.167 56.400 -0.018 0.000 0.843 1538 E CB -0.700 28.996 29.700 -0.006 0.000 0.761 1538 E HN 0.230 8.580 8.360 -0.017 0.000 0.507 1539 I N -0.806 119.734 120.570 -0.050 0.000 2.428 1539 I HA -0.060 4.030 4.170 -0.121 0.008 0.296 1539 I C -1.247 174.813 176.117 -0.095 0.000 0.985 1539 I CA -2.659 58.588 61.300 -0.088 0.000 1.260 1539 I CB 0.037 37.994 38.000 -0.072 0.000 1.389 1539 I HN -0.612 7.390 8.210 -0.040 0.184 0.484 1540 A N 6.983 129.692 122.820 -0.186 0.000 2.050 1540 A HA 0.052 4.356 4.320 -0.027 0.000 0.214 1540 A C -0.547 177.028 177.584 -0.014 0.000 1.577 1540 A CA 0.481 52.456 52.037 -0.103 0.000 0.752 1540 A CB 1.827 20.767 19.000 -0.100 0.000 1.220 1540 A HN 0.239 8.107 8.150 -0.329 0.085 0.543 1541 Y N -6.204 114.150 120.300 0.090 0.000 2.453 1541 Y HA 0.222 5.115 4.550 0.139 -0.259 0.326 1541 Y C -1.967 173.910 175.900 -0.039 0.000 1.186 1541 Y CA -3.301 54.846 58.100 0.078 0.000 1.200 1541 Y CB 1.956 40.510 38.460 0.157 0.000 1.247 1541 Y HN -0.682 7.099 8.280 -0.832 0.000 0.482 1542 A N 0.191 123.175 122.820 0.273 0.000 2.768 1542 A HA 0.585 5.143 4.320 0.155 -0.145 0.299 1542 A C -2.524 175.274 177.584 0.356 0.000 1.171 1542 A CA -0.710 51.460 52.037 0.223 0.000 0.759 1542 A CB 1.395 20.544 19.000 0.249 0.000 1.267 1542 A HN 0.066 8.444 8.150 0.381 0.000 0.421 1543 Y N 0.089 120.654 120.300 0.442 0.000 2.655 1543 Y HA 0.339 5.335 4.550 0.743 0.000 0.336 1543 Y C -2.825 173.289 175.900 0.357 0.000 1.154 1543 Y CA -2.741 55.634 58.100 0.458 0.000 1.055 1543 Y CB 2.957 41.586 38.460 0.283 0.000 1.295 1543 Y HN 0.675 8.794 8.280 -0.268 0.000 0.465 1544 K N -0.893 119.880 120.400 0.621 0.000 2.138 1544 K HA 0.332 4.864 4.320 0.354 0.000 0.263 1544 K C -1.365 175.387 176.600 0.253 0.000 0.965 1544 K CA -1.190 55.308 56.287 0.353 0.000 0.868 1544 K CB 2.235 34.801 32.500 0.111 0.000 1.083 1544 K HN 0.121 8.804 8.250 0.721 0.000 0.443 1545 V N -4.461 115.567 119.914 0.190 0.000 3.103 1545 V HA 0.672 4.976 4.120 0.050 -0.154 0.311 1545 V C -2.072 174.055 176.094 0.056 0.000 1.322 1545 V CA -2.802 59.569 62.300 0.119 0.000 1.063 1545 V CB 4.078 36.028 31.823 0.213 0.000 1.090 1545 V HN 0.179 8.487 8.190 0.197 0.000 0.462 1546 S N -0.680 115.051 115.700 0.052 0.000 2.614 1546 S HA 0.386 4.997 4.470 0.062 -0.103 0.275 1546 S C -1.229 173.419 174.600 0.081 0.000 1.161 1546 S CA -1.109 57.117 58.200 0.043 0.000 0.969 1546 S CB 2.142 65.328 63.200 -0.024 0.000 1.059 1546 S HN -0.091 8.254 8.310 0.060 0.000 0.482 1547 I N 7.399 128.041 120.570 0.121 0.000 2.662 1547 I HA -0.127 4.114 4.170 0.117 0.000 0.285 1547 I C 0.666 176.841 176.117 0.098 0.000 1.161 1547 I CA 0.109 61.479 61.300 0.116 0.000 1.415 1547 I CB -1.537 36.536 38.000 0.122 0.000 1.385 1547 I HN 0.098 8.415 8.210 0.179 0.000 0.552 1548 T N 3.768 118.380 114.554 0.097 0.000 2.985 1548 T HA 0.058 4.445 4.350 0.061 0.000 0.254 1548 T C -0.385 174.362 174.700 0.079 0.000 1.021 1548 T CA -0.288 61.856 62.100 0.073 0.000 0.957 1548 T CB 1.706 70.609 68.868 0.057 0.000 1.047 1548 T HN 0.629 8.939 8.240 0.117 0.000 0.511 1549 S N -0.367 115.397 115.700 0.106 0.000 2.578 1549 S HA 0.123 4.644 4.470 0.085 0.000 0.272 1549 S C -2.294 172.388 174.600 0.136 0.000 1.145 1549 S CA -0.134 58.125 58.200 0.099 0.000 0.835 1549 S CB 2.241 65.484 63.200 0.073 0.000 1.104 1549 S HN -0.350 8.039 8.310 0.132 0.000 0.458 1550 I N 2.827 123.458 120.570 0.102 0.000 2.517 1550 I HA 0.091 4.314 4.170 0.087 0.000 0.280 1550 I C -1.166 174.940 176.117 -0.020 0.000 1.061 1550 I CA -0.455 60.891 61.300 0.076 0.000 1.091 1550 I CB 2.304 40.396 38.000 0.153 0.000 1.205 1550 I HN 0.268 8.523 8.210 0.075 0.000 0.459 1551 T N 10.073 124.583 114.554 -0.074 0.000 2.727 1551 T HA 0.256 4.586 4.350 -0.033 0.000 0.298 1551 T C -1.572 173.063 174.700 -0.108 0.000 0.942 1551 T CA -0.374 61.687 62.100 -0.065 0.000 0.997 1551 T CB 0.273 69.119 68.868 -0.038 0.000 0.917 1551 T HN 0.482 8.668 8.240 -0.089 0.000 0.487 1552 V N 6.807 126.679 119.914 -0.069 0.000 2.439 1552 V HA 0.125 4.185 4.120 -0.100 0.000 0.282 1552 V C -1.145 174.932 176.094 -0.028 0.000 1.039 1552 V CA -1.845 60.417 62.300 -0.063 0.000 0.913 1552 V CB 1.417 33.217 31.823 -0.040 0.000 0.983 1552 V HN 0.519 8.684 8.190 -0.043 0.000 0.460 1553 E N 7.759 127.951 120.200 -0.012 0.000 2.518 1553 E HA 0.219 4.575 4.350 0.009 0.000 0.241 1553 E C -0.864 175.747 176.600 0.019 0.000 0.899 1553 E CA -1.328 55.082 56.400 0.018 0.000 0.888 1553 E CB 1.634 31.368 29.700 0.057 0.000 1.426 1553 E HN -0.201 8.147 8.360 -0.020 0.000 0.401 1554 N N -0.675 118.047 118.700 0.037 0.000 2.039 1554 N HA -0.195 4.549 4.740 0.006 0.000 0.193 1554 N C 0.633 176.141 175.510 -0.004 0.000 1.044 1554 N CA 1.685 54.747 53.050 0.021 0.000 0.847 1554 N CB 0.213 38.723 38.487 0.037 0.000 1.030 1554 N HN 0.038 8.450 8.380 0.053 0.000 0.422 1555 V N -4.734 115.184 119.914 0.007 0.000 3.058 1555 V HA 0.004 4.045 4.120 -0.132 0.000 0.233 1555 V C -1.355 174.610 176.094 -0.215 0.000 1.255 1555 V CA 0.318 62.535 62.300 -0.138 0.000 1.267 1555 V CB 1.312 32.988 31.823 -0.245 0.000 1.049 1555 V HN -0.480 7.767 8.190 0.096 0.000 0.486 1556 F N -1.887 118.051 119.950 -0.021 0.000 2.368 1556 F HA 0.005 4.610 4.527 -0.009 -0.083 0.315 1556 F C -0.937 174.830 175.800 -0.055 0.000 1.145 1556 F CA 0.721 58.708 58.000 -0.022 0.000 1.095 1556 F CB 1.349 40.342 39.000 -0.012 0.000 1.286 1556 F HN -0.718 7.775 8.300 0.322 0.000 0.530 1557 V N -3.233 116.759 119.914 0.129 0.000 2.888 1557 V HA 0.376 4.549 4.120 -0.082 -0.102 0.309 1557 V C -1.592 174.422 176.094 -0.132 0.000 1.114 1557 V CA -1.437 60.808 62.300 -0.091 0.000 0.940 1557 V CB 3.728 35.394 31.823 -0.262 0.000 1.021 1557 V HN 0.663 8.989 8.190 0.227 0.000 0.426 1558 K N 3.891 124.168 120.400 -0.205 0.000 2.507 1558 K HA 0.464 4.945 4.320 0.016 -0.151 0.253 1558 K C -1.275 175.245 176.600 -0.133 0.000 0.969 1558 K CA -1.535 54.700 56.287 -0.087 0.000 0.908 1558 K CB 1.698 34.198 32.500 -0.000 0.000 1.127 1558 K HN 0.632 8.750 8.250 -0.220 0.000 0.437 1559 Y N 4.834 125.240 120.300 0.176 0.000 2.504 1559 Y HA 0.080 4.789 4.550 0.107 -0.095 0.351 1559 Y C -0.418 175.603 175.900 0.202 0.000 0.988 1559 Y CA -0.455 57.741 58.100 0.161 0.000 1.239 1559 Y CB -0.012 38.529 38.460 0.135 0.000 1.128 1559 Y HN 0.460 8.793 8.280 0.260 0.103 0.525 1560 K N 6.637 127.186 120.400 0.249 0.000 2.312 1560 K HA 0.350 4.942 4.320 0.207 -0.147 0.287 1560 K C -1.830 174.884 176.600 0.191 0.000 1.062 1560 K CA -0.943 55.460 56.287 0.194 0.000 0.934 1560 K CB 0.844 33.414 32.500 0.117 0.000 1.027 1560 K HN -0.150 8.216 8.250 0.193 0.000 0.478 1561 A N 5.848 128.786 122.820 0.197 0.000 2.566 1561 A HA 0.634 5.154 4.320 0.122 -0.127 0.292 1561 A C -2.362 175.279 177.584 0.095 0.000 1.112 1561 A CA -1.221 50.909 52.037 0.156 0.000 0.707 1561 A CB 4.015 23.137 19.000 0.203 0.000 1.302 1561 A HN 0.408 8.683 8.150 0.209 0.000 0.409 1562 T N 1.119 115.705 114.554 0.053 0.000 2.855 1562 T HA 0.532 5.014 4.350 -0.016 -0.142 0.281 1562 T C -0.836 173.844 174.700 -0.033 0.000 1.007 1562 T CA -0.801 61.297 62.100 -0.003 0.000 1.009 1562 T CB 2.460 71.320 68.868 -0.014 0.000 0.983 1562 T HN -0.066 8.209 8.240 0.059 0.000 0.455 1563 L N 5.952 127.107 121.223 -0.113 0.000 2.369 1563 L HA -0.005 4.256 4.340 -0.132 0.000 0.279 1563 L C -0.321 176.468 176.870 -0.136 0.000 1.108 1563 L CA 0.415 55.142 54.840 -0.189 0.000 0.852 1563 L CB 0.440 42.252 42.059 -0.412 0.000 1.169 1563 L HN -0.139 8.016 8.230 -0.126 0.000 0.452 1564 L N 8.274 129.444 121.223 -0.087 0.000 2.044 1564 L HA -0.093 4.183 4.340 -0.107 0.000 0.205 1564 L C 0.317 177.116 176.870 -0.119 0.000 1.075 1564 L CA 2.314 57.092 54.840 -0.104 0.000 0.747 1564 L CB 0.628 42.609 42.059 -0.130 0.000 0.903 1564 L HN 0.633 8.747 8.230 -0.037 0.094 0.435 1565 D N -6.583 113.768 120.400 -0.081 0.000 2.745 1565 D HA 0.106 4.647 4.640 -0.166 0.000 0.221 1565 D C -2.491 173.780 176.300 -0.048 0.000 1.237 1565 D CA -0.199 53.717 54.000 -0.140 0.000 0.781 1565 D CB 2.839 43.490 40.800 -0.249 0.000 1.575 1565 D HN -0.542 7.826 8.370 -0.004 0.000 0.482 1566 I N 2.375 122.885 120.570 -0.101 0.000 2.331 1566 I HA -0.012 4.404 4.170 0.410 0.000 0.292 1566 I C -0.961 175.162 176.117 0.009 0.000 0.998 1566 I CA 0.626 61.992 61.300 0.110 0.000 1.267 1566 I CB 1.074 39.123 38.000 0.081 0.000 1.386 1566 I HN 0.326 8.442 8.210 -0.156 0.000 0.476 1567 Y N 5.321 125.773 120.300 0.253 0.000 2.462 1567 Y HA 0.039 4.704 4.550 0.191 0.000 0.253 1567 Y C -0.989 175.013 175.900 0.170 0.000 1.095 1567 Y CA 0.140 58.356 58.100 0.192 0.000 1.283 1567 Y CB 1.750 40.305 38.460 0.159 0.000 1.138 1567 Y HN 0.054 8.752 8.280 0.695 0.000 0.522 1568 K N -0.850 119.765 120.400 0.359 0.000 2.656 1568 K HA 0.287 4.723 4.320 0.195 0.000 0.253 1568 K C -1.309 175.469 176.600 0.296 0.000 1.002 1568 K CA -0.829 55.616 56.287 0.264 0.000 0.880 1568 K CB 2.365 35.005 32.500 0.233 0.000 1.232 1568 K HN -0.693 7.785 8.250 0.446 0.040 0.456 1569 T N 6.560 121.244 114.554 0.216 0.000 2.934 1569 T HA -0.200 4.281 4.350 0.219 0.000 0.321 1569 T C -0.102 174.767 174.700 0.283 0.000 1.080 1569 T CA 1.679 63.907 62.100 0.213 0.000 1.132 1569 T CB 0.513 69.459 68.868 0.130 0.000 1.039 1569 T HN 0.121 8.459 8.240 0.163 0.000 0.543 1570 G N 3.315 112.313 108.800 0.331 0.000 2.343 1570 G HA2 0.186 4.431 3.960 0.476 0.000 0.319 1570 G HA3 0.186 4.481 3.960 0.559 0.000 0.319 1570 G C -0.367 174.706 174.900 0.289 0.000 1.126 1570 G CA -1.487 43.873 45.100 0.433 0.000 0.889 1570 G HN 0.193 8.648 8.290 0.275 0.000 0.457 1571 E N 4.996 125.344 120.200 0.247 0.000 2.209 1571 E HA -0.305 4.122 4.350 0.129 0.000 0.196 1571 E C 0.870 177.573 176.600 0.172 0.000 0.993 1571 E CA 2.567 59.065 56.400 0.163 0.000 0.819 1571 E CB -0.324 29.446 29.700 0.117 0.000 0.745 1571 E HN 0.401 8.916 8.360 0.259 0.000 0.477 1572 A N -1.756 121.210 122.820 0.243 0.000 2.840 1572 A HA -0.069 4.379 4.320 0.214 0.000 0.269 1572 A C -1.147 176.549 177.584 0.187 0.000 1.439 1572 A CA -0.999 51.176 52.037 0.230 0.000 1.083 1572 A CB -1.521 17.606 19.000 0.212 0.000 1.019 1572 A HN -0.109 8.211 8.150 0.334 0.031 0.607 1573 V N -1.677 118.312 119.914 0.124 0.000 4.438 1573 V HA -0.481 3.659 4.120 0.035 0.000 0.425 1573 V C -1.595 174.541 176.094 0.071 0.000 0.682 1573 V CA 0.555 62.878 62.300 0.038 0.000 1.725 1573 V CB -1.483 30.275 31.823 -0.108 0.000 2.088 1573 V HN -0.656 7.500 8.190 0.132 0.113 0.484 1574 A N 6.630 129.506 122.820 0.093 0.000 2.330 1574 A HA 0.418 4.752 4.320 0.023 0.000 0.327 1574 A C -1.445 176.130 177.584 -0.015 0.000 1.155 1574 A CA -0.956 51.115 52.037 0.056 0.000 0.803 1574 A CB 2.575 21.675 19.000 0.167 0.000 1.208 1574 A HN -0.408 7.804 8.150 0.103 0.000 0.477 1575 E N 1.474 121.620 120.200 -0.091 0.000 2.340 1575 E HA 0.141 4.457 4.350 -0.057 0.000 0.273 1575 E C -1.497 175.019 176.600 -0.140 0.000 0.891 1575 E CA -1.449 54.898 56.400 -0.088 0.000 0.757 1575 E CB 3.774 33.431 29.700 -0.072 0.000 1.231 1575 E HN 0.131 8.407 8.360 -0.139 0.000 0.439 1576 K N 2.503 122.837 120.400 -0.111 0.000 2.437 1576 K HA -0.161 4.064 4.320 -0.160 0.000 0.277 1576 K C -0.439 176.083 176.600 -0.129 0.000 1.073 1576 K CA 1.125 57.335 56.287 -0.128 0.000 1.105 1576 K CB 0.339 32.781 32.500 -0.097 0.000 0.881 1576 K HN 0.215 8.418 8.250 -0.078 0.000 0.475 1577 D N 1.562 121.866 120.400 -0.159 0.000 2.990 1577 D HA -0.316 4.480 4.640 -0.141 -0.240 0.245 1577 D C -1.319 174.910 176.300 -0.118 0.000 1.120 1577 D CA 1.156 55.078 54.000 -0.130 0.000 0.838 1577 D CB -0.380 40.364 40.800 -0.094 0.000 1.000 1577 D HN 0.261 8.513 8.370 -0.196 0.000 0.420 1578 S N -0.289 115.316 115.700 -0.158 0.000 2.753 1578 S HA 0.165 4.589 4.470 -0.077 0.000 0.302 1578 S C -1.714 172.834 174.600 -0.087 0.000 1.104 1578 S CA -1.253 56.877 58.200 -0.116 0.000 0.968 1578 S CB 1.826 64.942 63.200 -0.139 0.000 1.278 1578 S HN -0.300 7.875 8.310 -0.225 0.000 0.549 1579 E N 1.459 121.639 120.200 -0.033 0.000 2.183 1579 E HA 0.484 4.832 4.350 -0.003 0.000 0.271 1579 E C -1.441 175.173 176.600 0.022 0.000 0.919 1579 E CA -1.212 55.196 56.400 0.013 0.000 0.781 1579 E CB 1.839 31.578 29.700 0.066 0.000 1.140 1579 E HN 0.141 8.494 8.360 -0.011 0.000 0.402 1580 I N 0.188 120.752 120.570 -0.010 0.000 2.722 1580 I HA 0.593 4.778 4.170 0.026 0.000 0.295 1580 I C -2.274 173.885 176.117 0.071 0.000 1.161 1580 I CA -0.833 60.398 61.300 -0.115 0.000 1.032 1580 I CB 3.667 41.356 38.000 -0.519 0.000 1.244 1580 I HN -0.309 7.913 8.210 0.021 0.000 0.421 1581 T N 5.901 120.548 114.554 0.155 0.000 2.892 1581 T HA 0.405 5.086 4.350 0.251 -0.179 0.311 1581 T C -0.967 173.845 174.700 0.187 0.000 1.033 1581 T CA -1.236 60.987 62.100 0.205 0.000 0.991 1581 T CB 1.315 70.293 68.868 0.182 0.000 0.981 1581 T HN 0.188 8.630 8.240 0.337 0.000 0.457 1582 F N 8.069 128.176 119.950 0.262 0.000 2.439 1582 F HA 0.176 5.077 4.527 0.304 -0.192 0.356 1582 F C -0.030 175.951 175.800 0.301 0.000 1.161 1582 F CA 0.040 58.219 58.000 0.299 0.000 1.151 1582 F CB 0.298 39.470 39.000 0.285 0.000 1.222 1582 F HN 0.540 9.233 8.300 0.654 0.000 0.558 1583 I N 6.321 127.093 120.570 0.337 0.000 2.396 1583 I HA 0.244 4.734 4.170 0.223 -0.186 0.289 1583 I C -1.323 174.981 176.117 0.311 0.000 1.056 1583 I CA -1.388 60.068 61.300 0.261 0.000 1.365 1583 I CB -0.729 37.370 38.000 0.165 0.000 1.407 1583 I HN 0.291 8.663 8.210 0.270 0.000 0.509 1584 K N 6.816 127.399 120.400 0.304 0.000 2.512 1584 K HA 0.399 4.876 4.320 0.260 0.000 0.263 1584 K C -1.818 174.902 176.600 0.200 0.000 0.966 1584 K CA -2.107 54.349 56.287 0.283 0.000 0.851 1584 K CB 3.986 36.710 32.500 0.373 0.000 1.395 1584 K HN 0.512 8.910 8.250 0.247 0.000 0.440 1585 K N 1.320 121.784 120.400 0.105 0.000 2.399 1585 K HA 0.034 4.264 4.320 -0.151 0.000 0.247 1585 K C -0.313 176.262 176.600 -0.043 0.000 1.036 1585 K CA -0.550 55.699 56.287 -0.064 0.000 0.977 1585 K CB 1.043 33.455 32.500 -0.148 0.000 1.272 1585 K HN 0.250 8.570 8.250 0.117 0.000 0.501 1586 V N -0.896 118.951 119.914 -0.111 0.000 3.660 1586 V HA 0.097 4.200 4.120 -0.027 0.000 0.276 1586 V C 0.420 176.470 176.094 -0.073 0.000 1.317 1586 V CA 0.415 62.672 62.300 -0.072 0.000 1.097 1586 V CB 0.268 32.035 31.823 -0.093 0.000 0.863 1586 V HN 0.325 8.397 8.190 -0.196 0.000 0.438 1587 T N -3.234 111.268 114.554 -0.086 0.000 2.951 1587 T HA -0.185 4.106 4.350 -0.099 0.000 0.268 1587 T C 0.002 174.675 174.700 -0.044 0.000 1.073 1587 T CA 0.878 62.931 62.100 -0.078 0.000 1.134 1587 T CB -0.286 68.537 68.868 -0.075 0.000 0.884 1587 T HN -0.211 7.917 8.240 -0.104 0.049 0.479 1588 c N 2.059 120.647 118.600 -0.020 0.000 2.758 1588 c HA -0.031 4.683 4.570 -0.001 -0.145 0.371 1588 c C 1.071 175.156 174.090 -0.007 0.000 1.342 1588 c CA 0.288 56.616 56.329 -0.002 0.000 2.257 1588 c CB 0.935 43.456 42.510 0.019 0.000 2.621 1588 c HN -0.170 8.019 8.230 -0.018 0.030 0.730 1589 T N -1.659 112.891 114.554 -0.007 0.000 3.177 1589 T HA 0.107 4.595 4.350 -0.008 -0.143 0.267 1589 T C 0.197 174.885 174.700 -0.021 0.000 0.858 1589 T CA 0.815 62.910 62.100 -0.008 0.000 0.846 1589 T CB 1.363 70.235 68.868 0.006 0.000 1.256 1589 T HN 0.315 8.550 8.240 -0.007 0.000 0.601 1590 N N 1.100 119.783 118.700 -0.029 0.000 2.227 1590 N HA 0.067 4.776 4.740 -0.051 0.000 0.196 1590 N C -1.096 174.368 175.510 -0.076 0.000 1.142 1590 N CA 1.154 54.175 53.050 -0.048 0.000 0.887 1590 N CB 1.888 40.351 38.487 -0.041 0.000 1.022 1590 N HN -0.521 7.846 8.380 -0.021 0.000 0.500 1591 A N -0.123 122.655 122.820 -0.070 0.000 2.833 1591 A HA 0.221 4.456 4.320 -0.142 0.000 0.293 1591 A C -2.035 175.453 177.584 -0.161 0.000 1.338 1591 A CA -0.917 51.055 52.037 -0.108 0.000 0.959 1591 A CB -0.536 18.433 19.000 -0.052 0.000 1.094 1591 A HN 0.047 8.172 8.150 -0.042 0.000 0.569 1592 E N -0.460 119.643 120.200 -0.160 0.000 2.081 1592 E HA -0.007 4.229 4.350 -0.190 0.000 0.276 1592 E C -1.231 175.187 176.600 -0.302 0.000 0.950 1592 E CA -0.823 55.468 56.400 -0.182 0.000 0.776 1592 E CB 0.393 30.049 29.700 -0.073 0.000 1.094 1592 E HN -0.289 7.904 8.360 -0.129 0.089 0.402 1593 L N 4.652 125.560 121.223 -0.525 0.000 2.375 1593 L HA 0.107 4.043 4.340 -0.674 0.000 0.268 1593 L C -0.056 176.612 176.870 -0.336 0.000 1.058 1593 L CA -1.043 53.391 54.840 -0.676 0.000 0.803 1593 L CB 1.293 42.710 42.059 -1.071 0.000 1.212 1593 L HN 0.213 8.038 8.230 -0.676 0.000 0.451 1594 V N 1.536 121.383 119.914 -0.111 0.000 2.612 1594 V HA 0.141 4.292 4.120 0.051 0.000 0.301 1594 V C -0.849 175.352 176.094 0.178 0.000 1.046 1594 V CA -1.968 60.396 62.300 0.108 0.000 0.946 1594 V CB 1.525 33.471 31.823 0.205 0.000 1.003 1594 V HN -0.022 8.094 8.190 -0.122 0.000 0.459 1595 K N 5.476 125.954 120.400 0.132 0.000 2.218 1595 K HA -0.262 4.141 4.320 0.138 0.000 0.276 1595 K C 0.697 177.366 176.600 0.115 0.000 1.022 1595 K CA 0.687 57.051 56.287 0.128 0.000 0.946 1595 K CB 0.169 32.734 32.500 0.109 0.000 1.000 1595 K HN 0.299 8.615 8.250 0.110 0.000 0.468 1596 G N 5.868 114.727 108.800 0.098 0.000 2.217 1596 G HA2 -0.459 3.528 3.960 0.045 0.000 0.246 1596 G HA3 -0.459 3.535 3.960 0.057 0.000 0.246 1596 G C -1.227 173.696 174.900 0.038 0.000 0.990 1596 G CA 0.028 45.164 45.100 0.061 0.000 0.627 1596 G HN 0.392 8.744 8.290 0.103 0.000 0.522 1597 R N -0.296 120.243 120.500 0.065 0.000 2.608 1597 R HA 0.205 4.486 4.340 -0.099 0.000 0.255 1597 R C -1.963 174.199 176.300 -0.230 0.000 1.086 1597 R CA -1.105 54.943 56.100 -0.087 0.000 1.125 1597 R CB 2.049 32.305 30.300 -0.074 0.000 1.193 1597 R HN -0.807 7.468 8.270 0.154 0.087 0.553 1598 Q N -1.689 117.784 119.800 -0.546 0.000 2.316 1598 Q HA 0.474 4.794 4.340 -0.207 -0.104 0.264 1598 Q C -0.860 174.694 176.000 -0.743 0.000 0.987 1598 Q CA -0.703 54.827 55.803 -0.455 0.000 0.852 1598 Q CB 2.555 31.087 28.738 -0.345 0.000 1.287 1598 Q HN 0.351 8.223 8.270 -0.664 0.000 0.448 1599 Y N 0.527 120.772 120.300 -0.092 0.000 2.492 1599 Y HA 0.279 4.898 4.550 -0.042 -0.094 0.346 1599 Y C -1.380 174.559 175.900 0.065 0.000 0.997 1599 Y CA -1.304 56.773 58.100 -0.038 0.000 1.025 1599 Y CB 3.649 42.055 38.460 -0.090 0.000 1.263 1599 Y HN 0.437 8.751 8.280 0.056 0.000 0.454 1600 L N 1.808 123.203 121.223 0.287 0.000 2.397 1600 L HA 0.084 4.628 4.340 0.340 0.000 0.271 1600 L C -1.552 175.471 176.870 0.255 0.000 1.148 1600 L CA 0.269 55.296 54.840 0.311 0.000 0.825 1600 L CB 1.329 43.593 42.059 0.341 0.000 1.117 1600 L HN 0.149 8.424 8.230 0.274 0.120 0.456 1601 I N 6.396 127.132 120.570 0.276 0.000 2.447 1601 I HA 0.312 4.643 4.170 0.270 0.000 0.287 1601 I C -1.912 174.342 176.117 0.229 0.000 1.023 1601 I CA -1.353 60.108 61.300 0.267 0.000 1.083 1601 I CB 1.452 39.654 38.000 0.337 0.000 1.245 1601 I HN 0.678 9.067 8.210 0.300 0.000 0.434 1602 M N 6.419 126.204 119.600 0.309 0.000 2.164 1602 M HA 0.636 5.404 4.480 0.165 -0.189 0.260 1602 M C -1.796 174.589 176.300 0.142 0.000 0.974 1602 M CA -0.610 54.827 55.300 0.228 0.000 1.020 1602 M CB 3.082 35.842 32.600 0.267 0.000 1.903 1602 M HN 0.649 9.146 8.290 0.345 0.000 0.469 1603 G N 0.058 108.769 108.800 -0.149 0.000 2.489 1603 G HA2 0.256 4.169 3.960 -0.078 0.000 0.305 1603 G HA3 0.256 4.185 3.960 -0.052 0.000 0.305 1603 G C -2.930 171.648 174.900 -0.537 0.000 1.311 1603 G CA 0.128 45.107 45.100 -0.201 0.000 0.813 1603 G HN 0.028 8.087 8.290 -0.385 0.000 0.480 1604 K N -0.309 119.929 120.400 -0.271 0.000 2.455 1604 K HA -0.182 4.132 4.320 -0.205 -0.117 0.269 1604 K C -0.124 176.293 176.600 -0.305 0.000 0.972 1604 K CA 0.335 56.487 56.287 -0.224 0.000 0.938 1604 K CB 1.061 33.522 32.500 -0.064 0.000 0.931 1604 K HN 0.214 8.392 8.250 -0.120 0.000 0.507 1605 E N 1.680 121.818 120.200 -0.103 0.000 2.816 1605 E HA -0.144 4.449 4.350 0.405 0.000 0.260 1605 E C -0.870 175.834 176.600 0.174 0.000 1.414 1605 E CA 0.257 56.755 56.400 0.164 0.000 1.074 1605 E CB 0.679 30.476 29.700 0.162 0.000 1.123 1605 E HN 0.224 8.541 8.360 -0.072 0.000 0.664 1606 A N -1.864 121.004 122.820 0.080 0.000 2.274 1606 A HA 0.088 4.360 4.320 -0.082 0.000 0.297 1606 A C -0.625 176.878 177.584 -0.135 0.000 1.191 1606 A CA -0.448 51.486 52.037 -0.172 0.000 0.889 1606 A CB 1.713 20.260 19.000 -0.754 0.000 1.294 1606 A HN 0.094 8.324 8.150 0.132 0.000 0.506 1607 L N -3.126 117.984 121.223 -0.189 0.000 2.770 1607 L HA 0.363 4.614 4.340 -0.149 0.000 0.229 1607 L C 0.059 176.690 176.870 -0.399 0.000 1.173 1607 L CA -1.168 53.551 54.840 -0.201 0.000 0.871 1607 L CB 1.500 43.472 42.059 -0.145 0.000 1.682 1607 L HN -0.473 7.632 8.230 -0.208 0.000 0.523 1608 Q N -0.425 119.143 119.800 -0.387 0.000 2.759 1608 Q HA 0.249 4.121 4.340 -1.019 -0.143 0.225 1608 Q C -1.321 174.505 176.000 -0.290 0.000 0.823 1608 Q CA 0.141 55.590 55.803 -0.590 0.000 0.828 1608 Q CB 0.989 29.409 28.738 -0.529 0.000 1.425 1608 Q HN 0.192 8.315 8.270 -0.246 0.000 0.449 1609 I N 3.688 124.131 120.570 -0.211 0.000 3.833 1609 I HA 0.203 4.340 4.170 -0.055 0.000 0.328 1609 I C -0.842 175.294 176.117 0.031 0.000 1.554 1609 I CA -0.348 60.912 61.300 -0.065 0.000 1.116 1609 I CB 0.710 38.680 38.000 -0.050 0.000 1.182 1609 I HN 0.412 8.357 8.210 -0.260 0.110 0.459 1610 K N 0.046 120.481 120.400 0.059 0.000 2.550 1610 K HA -0.243 4.281 4.320 0.252 -0.052 0.280 1610 K C -1.196 175.515 176.600 0.185 0.000 0.987 1610 K CA 1.022 57.430 56.287 0.201 0.000 1.048 1610 K CB -0.307 32.369 32.500 0.294 0.000 0.879 1610 K HN -0.653 7.505 8.250 -0.045 0.065 0.491 1611 Y N 6.464 126.806 120.300 0.071 0.000 2.624 1611 Y HA 0.060 4.627 4.550 0.029 0.000 0.260 1611 Y C -0.082 175.848 175.900 0.050 0.000 1.090 1611 Y CA 1.177 59.301 58.100 0.040 0.000 1.347 1611 Y CB 2.072 40.543 38.460 0.017 0.000 1.349 1611 Y HN 0.037 8.491 8.280 0.289 0.000 0.502 1612 N N -2.107 116.711 118.700 0.197 0.000 2.473 1612 N HA -0.090 4.664 4.740 0.025 0.000 0.319 1612 N C 0.701 176.298 175.510 0.145 0.000 0.632 1612 N CA 0.680 53.780 53.050 0.084 0.000 0.968 1612 N CB 0.094 38.572 38.487 -0.016 0.000 2.133 1612 N HN 0.111 8.714 8.380 0.372 0.000 1.457 1613 A N 0.221 123.153 122.820 0.188 0.000 1.930 1613 A HA 0.023 4.394 4.320 0.085 0.000 0.217 1613 A C 0.462 178.081 177.584 0.059 0.000 1.175 1613 A CA 1.514 53.613 52.037 0.104 0.000 0.627 1613 A CB 0.059 19.107 19.000 0.081 0.000 0.815 1613 A HN 0.032 8.365 8.150 0.305 0.000 0.443 1614 S N -3.502 112.233 115.700 0.058 0.000 2.536 1614 S HA 0.236 4.629 4.470 -0.128 0.000 0.271 1614 S C -2.104 172.502 174.600 0.011 0.000 1.134 1614 S CA -0.852 57.302 58.200 -0.077 0.000 0.897 1614 S CB 0.858 63.958 63.200 -0.167 0.000 1.094 1614 S HN -0.599 7.784 8.310 0.121 0.000 0.473 1615 F N 1.896 121.921 119.950 0.125 0.000 2.379 1615 F HA 0.395 5.024 4.527 0.170 0.000 0.332 1615 F C -0.606 175.311 175.800 0.195 0.000 1.096 1615 F CA -1.430 56.688 58.000 0.197 0.000 1.105 1615 F CB 0.675 39.857 39.000 0.304 0.000 1.189 1615 F HN 0.183 8.002 8.300 -0.802 0.000 0.515 1616 R N 1.627 122.315 120.500 0.314 0.000 2.346 1616 R HA 0.201 4.615 4.340 0.123 0.000 0.309 1616 R C -1.480 174.864 176.300 0.074 0.000 1.119 1616 R CA -0.798 55.386 56.100 0.140 0.000 1.112 1616 R CB -1.216 29.090 30.300 0.012 0.000 1.132 1616 R HN 0.382 8.920 8.270 0.274 -0.104 0.538 1617 Y N 1.874 122.254 120.300 0.132 0.000 2.720 1617 Y HA 0.161 4.873 4.550 -0.063 -0.200 0.268 1617 Y C -0.476 175.316 175.900 -0.179 0.000 1.142 1617 Y CA -0.888 57.204 58.100 -0.014 0.000 1.193 1617 Y CB 0.034 38.517 38.460 0.039 0.000 1.176 1617 Y HN -0.027 8.546 8.280 0.488 0.000 0.542 1618 I N -3.708 116.871 120.570 0.015 0.000 2.932 1618 I HA -0.227 4.028 4.170 0.141 0.000 0.295 1618 I C -1.449 174.608 176.117 -0.099 0.000 1.227 1618 I CA -0.560 60.755 61.300 0.025 0.000 1.429 1618 I CB -0.526 37.497 38.000 0.038 0.000 1.339 1618 I HN -0.685 7.473 8.210 0.036 0.074 0.589 1619 Y N 4.689 124.982 120.300 -0.012 0.000 2.341 1619 Y HA 0.335 4.907 4.550 0.037 0.000 0.340 1619 Y C -1.539 174.346 175.900 -0.026 0.000 0.997 1619 Y CA -1.483 56.585 58.100 -0.054 0.000 1.149 1619 Y CB -0.040 38.256 38.460 -0.273 0.000 1.171 1619 Y HN -0.155 8.326 8.280 0.334 0.000 0.494 1620 P HA -0.049 4.467 4.420 0.160 0.000 0.288 1620 P C -1.323 176.122 177.300 0.242 0.000 1.291 1620 P CA -0.314 62.886 63.100 0.167 0.000 0.766 1620 P CB 0.959 32.732 31.700 0.122 0.000 1.242 1621 L N -1.632 119.734 121.223 0.238 0.000 2.666 1621 L HA 0.292 4.814 4.340 0.303 0.000 0.258 1621 L C -2.176 174.804 176.870 0.184 0.000 0.991 1621 L CA 0.089 55.092 54.840 0.271 0.000 0.916 1621 L CB 1.410 43.679 42.059 0.349 0.000 1.199 1621 L HN -0.077 8.271 8.230 0.197 0.000 0.439 1622 D N 3.472 123.963 120.400 0.152 0.000 2.654 1622 D HA 0.594 5.424 4.640 0.103 -0.129 0.255 1622 D C 0.782 177.138 176.300 0.095 0.000 1.101 1622 D CA -1.410 52.656 54.000 0.110 0.000 1.116 1622 D CB 3.137 43.993 40.800 0.094 0.000 1.348 1622 D HN -0.422 8.047 8.370 0.165 0.000 0.609 1623 S N -0.519 115.225 115.700 0.074 0.000 2.469 1623 S HA -0.276 4.334 4.470 0.055 -0.106 0.238 1623 S C 0.589 175.241 174.600 0.086 0.000 0.998 1623 S CA 2.620 60.859 58.200 0.066 0.000 0.957 1623 S CB -0.030 63.202 63.200 0.053 0.000 0.764 1623 S HN 0.456 8.807 8.310 0.069 0.000 0.514 1624 L N -5.936 115.341 121.223 0.090 0.000 2.645 1624 L HA 0.175 4.580 4.340 0.107 0.000 0.235 1624 L C -0.314 176.631 176.870 0.126 0.000 1.150 1624 L CA -0.254 54.645 54.840 0.098 0.000 0.911 1624 L CB -1.290 40.810 42.059 0.068 0.000 1.077 1624 L HN -0.818 7.407 8.230 0.084 0.055 0.438 1625 T N 2.704 117.343 114.554 0.143 0.000 2.781 1625 T HA 0.120 4.578 4.350 0.180 0.000 0.305 1625 T C -1.236 173.584 174.700 0.200 0.000 1.001 1625 T CA 0.513 62.721 62.100 0.180 0.000 0.950 1625 T CB 0.277 69.267 68.868 0.202 0.000 0.955 1625 T HN -0.395 7.720 8.240 0.122 0.198 0.471 1626 W N 10.662 131.993 121.300 0.053 0.000 2.585 1626 W HA 0.039 4.719 4.660 0.033 0.000 0.337 1626 W C -2.736 173.822 176.519 0.065 0.000 1.226 1626 W CA 0.036 57.406 57.345 0.043 0.000 1.463 1626 W CB -0.046 29.428 29.460 0.023 0.000 1.458 1626 W HN 0.435 8.830 8.180 0.359 0.000 0.458 1627 I N 7.324 127.729 120.570 -0.274 0.000 2.569 1627 I HA 0.758 5.148 4.170 -0.021 -0.233 0.296 1627 I C -1.430 174.501 176.117 -0.310 0.000 1.028 1627 I CA -1.631 59.560 61.300 -0.182 0.000 1.082 1627 I CB 3.380 41.301 38.000 -0.131 0.000 1.264 1627 I HN -0.374 7.611 8.210 -0.374 0.000 0.429 1628 E N 2.056 122.207 120.200 -0.081 0.000 2.446 1628 E HA 0.402 4.697 4.350 -0.091 0.000 0.267 1628 E C -2.000 174.731 176.600 0.218 0.000 0.955 1628 E CA -2.219 54.178 56.400 -0.005 0.000 0.842 1628 E CB 4.456 34.162 29.700 0.011 0.000 1.504 1628 E HN -0.024 8.365 8.360 0.047 0.000 0.438 1629 Y N 0.878 121.201 120.300 0.037 0.000 2.377 1629 Y HA 0.100 4.639 4.550 -0.018 0.000 0.339 1629 Y C -2.022 173.880 175.900 0.003 0.000 1.011 1629 Y CA -0.961 57.124 58.100 -0.026 0.000 1.093 1629 Y CB 3.444 41.824 38.460 -0.134 0.000 1.201 1629 Y HN 0.190 8.568 8.280 0.163 0.000 0.455 1630 W N 10.039 130.929 121.300 -0.682 0.000 2.282 1630 W HA 0.304 4.951 4.660 -0.021 0.000 0.322 1630 W C -2.660 173.568 176.519 -0.485 0.000 1.011 1630 W CA -3.214 53.918 57.345 -0.354 0.000 1.392 1630 W CB 1.003 30.323 29.460 -0.233 0.000 1.215 1630 W HN -0.126 7.555 8.180 -0.832 0.000 0.394 1631 P HA -0.083 4.544 4.420 0.346 0.000 0.257 1631 P C -0.837 176.586 177.300 0.204 0.000 1.189 1631 P CA 0.124 63.322 63.100 0.163 0.000 0.780 1631 P CB 0.324 32.098 31.700 0.123 0.000 0.772 1632 R N 1.977 122.558 120.500 0.135 0.000 2.299 1632 R HA -0.033 4.410 4.340 0.172 0.000 0.197 1632 R C -0.809 175.554 176.300 0.105 0.000 0.971 1632 R CA 1.078 57.247 56.100 0.115 0.000 1.030 1632 R CB 0.433 30.750 30.300 0.028 0.000 0.932 1632 R HN 0.107 8.438 8.270 0.102 0.000 0.477 1633 D N -2.319 118.145 120.400 0.108 0.000 2.329 1633 D HA 0.135 4.815 4.640 0.068 0.000 0.232 1633 D C -0.377 175.972 176.300 0.082 0.000 1.088 1633 D CA 0.261 54.309 54.000 0.080 0.000 0.835 1633 D CB 0.537 41.376 40.800 0.065 0.000 1.078 1633 D HN -0.322 8.054 8.370 0.128 0.071 0.495 1634 T N -1.239 113.360 114.554 0.074 0.000 3.087 1634 T HA 0.161 4.553 4.350 0.069 0.000 0.283 1634 T C 0.197 174.928 174.700 0.051 0.000 0.956 1634 T CA 0.193 62.335 62.100 0.070 0.000 0.894 1634 T CB 1.390 70.310 68.868 0.087 0.000 1.160 1634 T HN 0.176 8.456 8.240 0.067 0.000 0.532 1635 T N -2.636 111.944 114.554 0.044 0.000 3.129 1635 T HA 0.032 4.401 4.350 0.032 0.000 0.251 1635 T C 0.148 174.865 174.700 0.028 0.000 1.117 1635 T CA 0.123 62.243 62.100 0.033 0.000 1.034 1635 T CB 0.179 69.064 68.868 0.028 0.000 0.968 1635 T HN -0.426 7.841 8.240 0.046 0.000 0.526 1636 C N 0.786 120.104 119.300 0.030 0.000 2.365 1636 C HA 0.204 4.676 4.460 0.020 0.000 0.374 1636 C C 0.285 175.289 174.990 0.023 0.000 1.318 1636 C CA -1.408 57.624 59.018 0.023 0.000 2.239 1636 C CB 0.720 28.473 27.740 0.022 0.000 2.144 1636 C HN -0.430 7.749 8.230 0.036 0.072 0.581 1637 S N 0.676 116.387 115.700 0.018 0.000 2.508 1637 S HA 0.056 4.537 4.470 0.019 0.000 0.284 1637 S C -0.040 174.571 174.600 0.017 0.000 1.192 1637 S CA 0.800 59.010 58.200 0.017 0.000 1.070 1637 S CB 0.319 63.526 63.200 0.013 0.000 1.004 1637 S HN 0.061 8.381 8.310 0.015 0.000 0.493 1638 S N 4.351 120.063 115.700 0.020 0.000 3.358 1638 S HA -0.275 4.208 4.470 0.022 0.000 0.309 1638 S C -0.379 174.237 174.600 0.027 0.000 1.247 1638 S CA 1.555 59.767 58.200 0.021 0.000 0.961 1638 S CB -1.319 61.890 63.200 0.015 0.000 1.074 1638 S HN 0.698 9.020 8.310 0.020 0.000 0.625 1639 C N -1.497 117.822 119.300 0.031 0.000 2.700 1639 C HA 0.144 4.623 4.460 0.032 0.000 0.297 1639 C C 0.939 175.964 174.990 0.060 0.000 1.293 1639 C CA -0.163 58.878 59.018 0.037 0.000 1.756 1639 C CB 0.621 28.379 27.740 0.031 0.000 2.210 1639 C HN 0.162 8.346 8.230 0.030 0.064 0.553 1640 Q N 0.119 119.953 119.800 0.057 0.000 2.322 1640 Q HA -0.000 4.389 4.340 0.083 0.000 0.203 1640 Q C 0.193 176.228 176.000 0.059 0.000 0.923 1640 Q CA 0.869 56.711 55.803 0.065 0.000 0.949 1640 Q CB -0.868 27.903 28.738 0.054 0.000 1.039 1640 Q HN 0.270 8.567 8.270 0.045 0.000 0.496 1641 A N 0.414 123.272 122.820 0.064 0.000 1.902 1641 A HA -0.216 4.118 4.320 0.023 0.000 0.217 1641 A C 1.140 178.754 177.584 0.051 0.000 1.181 1641 A CA 2.785 54.851 52.037 0.049 0.000 0.623 1641 A CB -1.195 17.835 19.000 0.051 0.000 0.818 1641 A HN 0.207 8.297 8.150 0.065 0.098 0.443 1642 F N -1.881 118.036 119.950 -0.055 0.000 2.234 1642 F HA -0.348 4.132 4.527 -0.079 0.000 0.299 1642 F C 0.677 176.393 175.800 -0.140 0.000 1.087 1642 F CA 2.815 60.762 58.000 -0.089 0.000 1.340 1642 F CB 0.388 39.335 39.000 -0.088 0.000 1.031 1642 F HN -0.522 7.914 8.300 0.226 0.000 0.500 1643 L N -3.882 117.327 121.223 -0.024 0.000 2.156 1643 L HA -0.228 3.934 4.340 -0.296 0.000 0.208 1643 L C 1.954 178.739 176.870 -0.141 0.000 1.095 1643 L CA 1.421 56.179 54.840 -0.136 0.000 0.770 1643 L CB -1.354 40.699 42.059 -0.010 0.000 0.914 1643 L HN -0.429 7.738 8.230 0.092 0.119 0.439 1644 A N 0.758 123.526 122.820 -0.087 0.000 1.883 1644 A HA -0.262 4.273 4.320 -0.032 -0.234 0.217 1644 A C 2.104 179.627 177.584 -0.102 0.000 1.186 1644 A CA 2.944 54.943 52.037 -0.063 0.000 0.624 1644 A CB -0.431 18.549 19.000 -0.034 0.000 0.822 1644 A HN -0.188 7.815 8.150 -0.053 0.115 0.444 1645 N N -3.686 114.909 118.700 -0.175 0.000 2.571 1645 N HA -0.231 4.439 4.740 -0.117 0.000 0.189 1645 N C 0.111 175.476 175.510 -0.242 0.000 1.154 1645 N CA 2.036 54.969 53.050 -0.195 0.000 0.907 1645 N CB 0.253 38.599 38.487 -0.235 0.000 0.977 1645 N HN -0.623 7.640 8.380 -0.196 0.000 0.449 1646 L N -1.902 119.145 121.223 -0.295 0.000 2.408 1646 L HA 0.150 4.334 4.340 -0.260 0.000 0.215 1646 L C 0.862 177.706 176.870 -0.043 0.000 1.081 1646 L CA 1.173 55.846 54.840 -0.279 0.000 0.840 1646 L CB 1.083 42.810 42.059 -0.552 0.000 1.002 1646 L HN -0.560 7.270 8.230 -0.288 0.227 0.468 1647 D N 0.363 120.747 120.400 -0.026 0.000 2.123 1647 D HA -0.385 4.322 4.640 0.112 0.000 0.196 1647 D C 2.051 178.399 176.300 0.080 0.000 0.992 1647 D CA 4.277 58.312 54.000 0.059 0.000 0.833 1647 D CB -0.452 40.373 40.800 0.042 0.000 0.954 1647 D HN -0.049 8.167 8.370 -0.077 0.108 0.455 1648 E N -1.367 118.867 120.200 0.056 0.000 2.204 1648 E HA -0.296 4.252 4.350 0.056 -0.165 0.195 1648 E C 1.734 178.401 176.600 0.111 0.000 0.990 1648 E CA 2.364 58.804 56.400 0.067 0.000 0.821 1648 E CB -0.067 29.658 29.700 0.042 0.000 0.750 1648 E HN -0.522 7.850 8.360 0.021 0.000 0.477 1649 F N 0.381 120.320 119.950 -0.018 0.000 2.293 1649 F HA -0.161 4.368 4.527 0.003 0.000 0.297 1649 F C 0.519 176.362 175.800 0.071 0.000 1.089 1649 F CA 2.222 60.218 58.000 -0.006 0.000 1.377 1649 F CB 0.278 39.235 39.000 -0.073 0.000 1.051 1649 F HN -0.577 7.696 8.300 0.209 0.152 0.511 1650 A N -1.927 120.941 122.820 0.081 0.000 2.070 1650 A HA -0.364 4.046 4.320 0.150 0.000 0.220 1650 A C 1.002 178.663 177.584 0.129 0.000 1.159 1650 A CA 2.822 54.956 52.037 0.162 0.000 0.656 1650 A CB -0.613 18.579 19.000 0.321 0.000 0.800 1650 A HN -0.339 7.823 8.150 0.193 0.104 0.453 1651 E N -3.754 116.491 120.200 0.074 0.000 2.244 1651 E HA -0.091 4.369 4.350 0.184 0.000 0.196 1651 E C 1.417 178.058 176.600 0.069 0.000 0.939 1651 E CA 0.954 57.420 56.400 0.111 0.000 0.884 1651 E CB 0.721 30.478 29.700 0.094 0.000 0.850 1651 E HN -0.573 7.785 8.360 0.059 0.037 0.481 1652 D N 0.353 120.750 120.400 -0.006 0.000 2.351 1652 D HA -0.213 4.432 4.640 0.008 0.000 0.216 1652 D C 1.774 178.027 176.300 -0.079 0.000 0.968 1652 D CA 2.977 56.962 54.000 -0.025 0.000 0.899 1652 D CB 0.151 40.952 40.800 0.002 0.000 0.907 1652 D HN -0.216 8.149 8.370 -0.009 0.000 0.514 1653 I N -2.434 118.050 120.570 -0.143 0.000 3.616 1653 I HA -0.100 4.008 4.170 -0.103 0.000 0.296 1653 I C -0.348 175.797 176.117 0.048 0.000 1.226 1653 I CA 1.036 62.263 61.300 -0.122 0.000 1.394 1653 I CB 0.641 38.441 38.000 -0.333 0.000 1.171 1653 I HN -0.731 7.318 8.210 -0.142 0.075 0.442 1654 F N -0.235 119.695 119.950 -0.033 0.000 2.222 1654 F HA -0.119 4.404 4.527 -0.006 0.000 0.285 1654 F C 0.876 176.667 175.800 -0.015 0.000 1.068 1654 F CA 2.645 60.638 58.000 -0.011 0.000 1.265 1654 F CB 1.365 40.360 39.000 -0.007 0.000 1.087 1654 F HN -0.883 7.449 8.300 0.214 0.096 0.511 1655 L N -1.212 120.122 121.223 0.185 0.000 2.056 1655 L HA -0.288 4.042 4.340 -0.017 0.000 0.207 1655 L C 0.968 177.811 176.870 -0.044 0.000 1.078 1655 L CA 2.285 57.162 54.840 0.061 0.000 0.749 1655 L CB -0.313 41.834 42.059 0.146 0.000 0.901 1655 L HN -0.087 8.243 8.230 0.334 0.101 0.433 1656 N N -3.969 114.719 118.700 -0.019 0.000 2.255 1656 N HA -0.053 4.668 4.740 -0.033 0.000 0.192 1656 N C -0.208 175.270 175.510 -0.054 0.000 1.049 1656 N CA 0.631 53.662 53.050 -0.032 0.000 0.886 1656 N CB 1.624 40.105 38.487 -0.011 0.000 1.064 1656 N HN -0.545 7.844 8.380 0.015 0.000 0.457 1657 G N -0.552 108.221 108.800 -0.044 0.000 2.829 1657 G HA2 -0.404 3.654 3.960 -0.027 0.000 0.628 1657 G HA3 -0.404 3.519 3.960 -0.063 0.000 0.628 1657 G C -2.323 172.562 174.900 -0.024 0.000 1.412 1657 G CA -0.397 44.679 45.100 -0.041 0.000 0.864 1657 G HN -0.421 7.740 8.290 -0.034 0.109 0.544 1658 c N 0.000 118.592 118.600 -0.013 0.000 2.653 1658 c HA 0.000 4.564 4.570 -0.010 0.000 0.325 1658 c CA 0.000 56.325 56.329 -0.006 0.000 1.963 1658 c CB 0.000 42.512 42.510 0.004 0.000 2.134 1658 c HN 0.000 8.225 8.230 -0.008 0.000 0.568