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 2cnj_1_D DATA FIRST_RESID 1510 DATA SEQUENCE SNEHDDCQVT NPSTGHLFDL SSLSGRAGFT AAYSEKGLVY MSICGENENC DATA SEQUENCE PPGVGACFGQ TRISVGKANK RLRYVDQVLQ LVYKDGSPCP SKSGLSYKSV DATA SEQUENCE ISFVCRPEAG PTNRPMLISL DKQTCTLFFS WHTPLACEQA TKEH 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 1510 S HA 0.000 4.487 4.470 0.028 0.000 0.327 1510 S C 0.000 174.621 174.600 0.035 0.000 1.055 1510 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1510 S CB 0.000 63.211 63.200 0.019 0.000 0.593 1511 N N 1.997 120.723 118.700 0.043 0.000 2.883 1511 N HA -0.288 4.491 4.740 0.065 0.000 0.277 1511 N C -1.438 174.112 175.510 0.068 0.000 1.707 1511 N CA 0.929 54.015 53.050 0.060 0.000 1.494 1511 N CB -0.693 37.832 38.487 0.063 0.000 0.821 1511 N HN 0.246 8.649 8.380 0.037 0.000 0.482 1512 E N -1.213 119.037 120.200 0.083 0.000 8.504 1512 E HA -0.478 4.138 4.350 0.103 -0.205 0.309 1512 E C -1.711 174.972 176.600 0.138 0.000 1.447 1512 E CA 1.176 57.635 56.400 0.099 0.000 2.537 1512 E CB -0.346 29.404 29.700 0.084 0.000 1.294 1512 E HN 0.525 8.935 8.360 0.082 0.000 0.437 1513 H N -1.021 118.052 119.070 0.005 0.000 3.170 1513 H HA 0.216 4.769 4.556 -0.006 0.000 0.130 1513 H C -0.845 174.482 175.328 -0.002 0.000 1.146 1513 H CA 0.880 56.925 56.048 -0.006 0.000 1.068 1513 H CB 2.245 31.995 29.762 -0.021 0.000 0.980 1513 H HN 0.355 8.774 8.280 0.139 -0.056 0.259 1514 D N 0.326 120.782 120.400 0.094 0.000 2.340 1514 D HA 0.061 4.664 4.640 -0.062 0.000 0.217 1514 D C -1.245 175.074 176.300 0.032 0.000 1.081 1514 D CA 0.158 54.171 54.000 0.021 0.000 0.842 1514 D CB 0.549 41.396 40.800 0.078 0.000 0.934 1514 D HN 0.112 8.629 8.370 0.246 0.000 0.511 1515 D N -3.323 117.107 120.400 0.050 0.000 10.757 1515 D HA -0.270 4.497 4.640 0.061 -0.090 0.352 1515 D C -0.205 176.129 176.300 0.057 0.000 3.129 1515 D CA 1.138 55.170 54.000 0.053 0.000 2.630 1515 D CB -0.230 40.595 40.800 0.042 0.000 1.214 1515 D HN -0.162 8.210 8.370 0.067 0.039 0.943 1516 C N -5.919 113.418 119.300 0.062 0.000 4.392 1516 C HA -0.501 4.081 4.460 0.071 -0.079 0.280 1516 C C -1.715 173.290 174.990 0.025 0.000 1.381 1516 C CA 0.963 60.013 59.018 0.054 0.000 1.871 1516 C CB -1.902 25.870 27.740 0.054 0.000 1.323 1516 C HN 0.278 8.823 8.230 0.070 -0.273 0.772 1517 Q N -4.968 114.857 119.800 0.043 0.000 2.295 1517 Q HA 0.753 5.230 4.340 0.020 -0.124 0.268 1517 Q C -2.298 173.749 176.000 0.078 0.000 1.010 1517 Q CA -1.368 54.459 55.803 0.040 0.000 0.856 1517 Q CB 4.118 32.871 28.738 0.024 0.000 1.349 1517 Q HN -0.765 7.647 8.270 0.061 -0.105 0.412 1518 V N 3.010 123.000 119.914 0.126 0.000 2.876 1518 V HA 0.406 4.600 4.120 0.124 0.000 0.312 1518 V C -2.161 174.062 176.094 0.214 0.000 1.085 1518 V CA -2.867 59.539 62.300 0.177 0.000 0.945 1518 V CB 4.649 36.605 31.823 0.222 0.000 1.017 1518 V HN 0.726 9.007 8.190 0.153 0.000 0.428 1519 T N 3.184 117.813 114.554 0.126 0.000 2.867 1519 T HA 0.316 4.803 4.350 -0.099 -0.196 0.282 1519 T C -0.274 174.423 174.700 -0.006 0.000 1.000 1519 T CA -2.256 59.848 62.100 0.008 0.000 1.042 1519 T CB 1.441 70.270 68.868 -0.064 0.000 0.973 1519 T HN 0.101 8.403 8.240 0.105 0.000 0.465 1520 N N 4.061 122.722 118.700 -0.065 0.000 2.411 1520 N HA -0.087 4.002 4.740 -1.084 0.000 0.265 1520 N C -0.179 175.133 175.510 -0.330 0.000 1.266 1520 N CA 0.873 53.713 53.050 -0.351 0.000 0.889 1520 N CB -0.061 38.383 38.487 -0.071 0.000 1.069 1520 N HN 0.474 8.711 8.380 -0.082 0.093 0.476 1521 P HA 0.116 4.442 4.420 -0.157 0.000 0.245 1521 P C -1.032 176.170 177.300 -0.163 0.000 1.203 1521 P CA 1.550 64.515 63.100 -0.225 0.000 0.792 1521 P CB 0.056 31.632 31.700 -0.206 0.000 0.997 1522 S N -1.718 113.867 115.700 -0.193 0.000 2.511 1522 S HA 0.104 4.529 4.470 -0.075 0.000 0.214 1522 S C -0.267 174.294 174.600 -0.066 0.000 0.997 1522 S CA 1.684 59.823 58.200 -0.102 0.000 0.908 1522 S CB -0.329 62.824 63.200 -0.078 0.000 0.803 1522 S HN 0.011 8.028 8.310 -0.320 0.101 0.504 1523 T N -0.868 113.640 114.554 -0.076 0.000 3.010 1523 T HA 0.110 4.440 4.350 -0.034 0.000 0.252 1523 T C 0.220 174.895 174.700 -0.042 0.000 0.963 1523 T CA 0.604 62.679 62.100 -0.041 0.000 0.952 1523 T CB 1.612 70.468 68.868 -0.021 0.000 1.182 1523 T HN -0.926 7.071 8.240 -0.119 0.172 0.495 1524 G N 2.730 111.490 108.800 -0.067 0.000 2.147 1524 G HA2 -0.442 3.481 3.960 -0.063 0.000 0.244 1524 G HA3 -0.442 3.524 3.960 -0.093 -0.061 0.244 1524 G C -1.530 173.320 174.900 -0.083 0.000 1.005 1524 G CA 0.388 45.442 45.100 -0.077 0.000 0.713 1524 G HN -0.295 7.824 8.290 -0.096 0.114 0.515 1525 H N 0.633 119.572 119.070 -0.219 0.000 2.488 1525 H HA 0.251 4.654 4.556 -0.254 0.000 0.322 1525 H C -1.803 173.248 175.328 -0.461 0.000 1.078 1525 H CA -1.134 54.725 56.048 -0.314 0.000 1.260 1525 H CB 1.702 31.266 29.762 -0.329 0.000 1.425 1525 H HN -0.747 7.477 8.280 -0.036 0.035 0.471 1526 L N 6.265 127.001 121.223 -0.813 0.000 2.334 1526 L HA 0.123 4.344 4.340 -0.409 -0.126 0.277 1526 L C -1.658 174.731 176.870 -0.802 0.000 1.075 1526 L CA -0.777 53.694 54.840 -0.616 0.000 0.804 1526 L CB 0.978 42.801 42.059 -0.394 0.000 1.174 1526 L HN 0.336 8.082 8.230 -0.806 0.000 0.438 1527 F N 2.929 122.777 119.950 -0.170 0.000 2.482 1527 F HA 0.225 4.656 4.527 -0.161 0.000 0.331 1527 F C -1.411 174.297 175.800 -0.153 0.000 1.115 1527 F CA -1.165 56.751 58.000 -0.140 0.000 0.955 1527 F CB 2.926 41.877 39.000 -0.081 0.000 1.136 1527 F HN 0.974 9.122 8.300 -0.055 0.118 0.452 1528 D N 0.940 121.355 120.400 0.025 0.000 2.593 1528 D HA 0.249 4.868 4.640 -0.036 0.000 0.251 1528 D C -0.398 175.841 176.300 -0.101 0.000 1.140 1528 D CA -0.981 52.993 54.000 -0.042 0.000 0.855 1528 D CB 2.098 42.870 40.800 -0.047 0.000 1.267 1528 D HN 0.277 8.671 8.370 0.040 0.000 0.532 1529 L N 1.643 122.774 121.223 -0.153 0.000 3.017 1529 L HA 0.379 4.572 4.340 -0.246 0.000 0.255 1529 L C 0.577 177.396 176.870 -0.085 0.000 1.247 1529 L CA -0.638 54.064 54.840 -0.230 0.000 1.038 1529 L CB -0.628 41.140 42.059 -0.486 0.000 1.380 1529 L HN -0.331 7.826 8.230 -0.121 0.000 0.548 1530 S N -1.636 114.044 115.700 -0.034 0.000 2.453 1530 S HA -0.145 4.349 4.470 0.040 0.000 0.231 1530 S C 1.072 175.700 174.600 0.047 0.000 1.005 1530 S CA 1.922 60.133 58.200 0.019 0.000 0.949 1530 S CB 0.003 63.214 63.200 0.017 0.000 0.774 1530 S HN -0.356 7.839 8.310 -0.045 0.087 0.510 1531 S N -0.934 114.787 115.700 0.034 0.000 2.489 1531 S HA -0.106 4.411 4.470 0.078 0.000 0.228 1531 S C 1.228 175.929 174.600 0.169 0.000 0.995 1531 S CA 1.490 59.735 58.200 0.075 0.000 0.934 1531 S CB 0.072 63.300 63.200 0.046 0.000 0.771 1531 S HN 0.005 8.283 8.310 -0.005 0.028 0.522 1532 L N -1.419 119.897 121.223 0.156 0.000 2.416 1532 L HA 0.014 4.752 4.340 0.663 0.000 0.216 1532 L C -0.054 177.079 176.870 0.440 0.000 1.098 1532 L CA 0.038 55.095 54.840 0.361 0.000 0.840 1532 L CB 0.406 42.489 42.059 0.041 0.000 0.981 1532 L HN -0.626 7.441 8.230 0.054 0.195 0.462 1533 S N -1.996 113.845 115.700 0.235 0.000 2.606 1533 S HA 0.054 4.766 4.470 0.230 -0.104 0.257 1533 S C 1.085 175.775 174.600 0.150 0.000 1.327 1533 S CA 0.863 59.177 58.200 0.190 0.000 0.984 1533 S CB 0.662 63.933 63.200 0.118 0.000 0.941 1533 S HN -0.735 7.488 8.310 0.158 0.182 0.576 1534 G N -0.832 108.029 108.800 0.101 0.000 2.539 1534 G HA2 -0.227 3.762 3.960 0.048 0.000 0.686 1534 G HA3 -0.227 3.755 3.960 0.037 0.000 0.686 1534 G C -1.249 173.671 174.900 0.033 0.000 1.258 1534 G CA -0.769 44.363 45.100 0.054 0.000 0.846 1534 G HN -0.578 7.771 8.290 0.099 0.000 0.647 1535 R N -2.007 118.495 120.500 0.003 0.000 2.328 1535 R HA -0.239 4.410 4.340 -0.017 -0.320 0.207 1535 R C 1.607 177.890 176.300 -0.027 0.000 1.056 1535 R CA 1.763 57.853 56.100 -0.017 0.000 1.016 1535 R CB 0.241 30.524 30.300 -0.027 0.000 0.872 1535 R HN 0.314 8.585 8.270 0.002 0.000 0.471 1536 A N -1.977 120.822 122.820 -0.035 0.000 1.841 1536 A HA -0.115 4.168 4.320 -0.062 0.000 0.214 1536 A C 0.670 178.211 177.584 -0.072 0.000 1.195 1536 A CA 1.087 53.082 52.037 -0.071 0.000 0.611 1536 A CB -0.206 18.728 19.000 -0.111 0.000 0.835 1536 A HN 0.039 8.106 8.150 -0.024 0.068 0.443 1537 G N -1.845 106.912 108.800 -0.072 0.000 2.752 1537 G HA2 -0.228 3.839 3.960 0.086 0.000 0.234 1537 G HA3 -0.228 3.832 3.960 0.168 0.000 0.234 1537 G C -1.022 173.768 174.900 -0.184 0.000 1.367 1537 G CA -0.077 45.034 45.100 0.020 0.000 0.879 1537 G HN -0.808 7.449 8.290 -0.056 0.000 0.563 1538 F N -0.887 119.111 119.950 0.079 0.000 2.712 1538 F HA 0.419 4.957 4.527 0.018 0.000 0.367 1538 F C -1.443 174.283 175.800 -0.125 0.000 1.132 1538 F CA -1.909 56.083 58.000 -0.012 0.000 1.066 1538 F CB 4.335 43.306 39.000 -0.049 0.000 1.416 1538 F HN 0.744 9.117 8.300 0.324 0.121 0.515 1539 T N -3.045 111.504 114.554 -0.008 0.000 2.893 1539 T HA 0.803 5.225 4.350 -0.259 -0.227 0.291 1539 T C -1.078 173.500 174.700 -0.204 0.000 1.028 1539 T CA -2.097 59.880 62.100 -0.203 0.000 0.995 1539 T CB 2.993 71.679 68.868 -0.304 0.000 1.051 1539 T HN 0.048 8.345 8.240 0.096 0.000 0.470 1540 A N 2.343 125.066 122.820 -0.161 0.000 2.454 1540 A HA 0.441 4.683 4.320 -0.130 0.000 0.302 1540 A C -2.558 175.039 177.584 0.022 0.000 1.079 1540 A CA -1.644 50.357 52.037 -0.061 0.000 0.731 1540 A CB 3.308 22.363 19.000 0.090 0.000 1.299 1540 A HN 0.057 8.108 8.150 -0.164 0.000 0.413 1541 A N 1.590 124.430 122.820 0.033 0.000 2.269 1541 A HA 0.248 4.593 4.320 0.041 0.000 0.302 1541 A C -1.615 176.039 177.584 0.116 0.000 1.266 1541 A CA -1.262 50.802 52.037 0.046 0.000 0.894 1541 A CB 0.414 19.408 19.000 -0.010 0.000 1.147 1541 A HN 0.503 8.659 8.150 0.010 0.000 0.537 1542 Y N 8.060 128.387 120.300 0.044 0.000 2.595 1542 Y HA -0.092 4.493 4.550 0.057 0.000 0.347 1542 Y C -1.423 174.454 175.900 -0.038 0.000 1.025 1542 Y CA -0.638 57.485 58.100 0.037 0.000 1.295 1542 Y CB -0.219 38.282 38.460 0.068 0.000 1.147 1542 Y HN -0.147 8.180 8.280 0.241 0.098 0.515 1543 S N 5.360 120.827 115.700 -0.387 0.000 3.469 1543 S HA -0.399 3.914 4.470 -0.262 0.000 0.628 1543 S C -1.155 173.369 174.600 -0.128 0.000 2.687 1543 S CA 1.933 59.945 58.200 -0.313 0.000 3.829 1543 S CB -0.431 62.490 63.200 -0.466 0.000 0.258 1543 S HN -0.105 7.986 8.310 -0.366 0.000 1.222 1544 E N 0.698 120.840 120.200 -0.098 0.000 2.498 1544 E HA 0.069 4.394 4.350 -0.041 0.000 0.203 1544 E C -0.028 176.559 176.600 -0.023 0.000 1.013 1544 E CA 0.918 57.289 56.400 -0.049 0.000 0.927 1544 E CB -0.266 29.406 29.700 -0.046 0.000 1.012 1544 E HN 0.400 8.687 8.360 -0.121 0.000 0.482 1545 K N -1.585 118.807 120.400 -0.013 0.000 2.399 1545 K HA 0.204 4.524 4.320 -0.001 0.000 0.196 1545 K C 0.744 177.360 176.600 0.027 0.000 1.103 1545 K CA 0.113 56.403 56.287 0.005 0.000 0.986 1545 K CB 1.448 33.949 32.500 0.001 0.000 0.952 1545 K HN -0.587 7.575 8.250 -0.028 0.071 0.541 1546 G N -0.059 108.789 108.800 0.079 0.000 2.537 1546 G HA2 0.328 4.341 3.960 0.088 0.000 0.308 1546 G HA3 0.328 4.302 3.960 0.023 0.000 0.308 1546 G C -2.528 172.447 174.900 0.125 0.000 1.237 1546 G CA -1.039 44.111 45.100 0.085 0.000 0.968 1546 G HN -0.223 8.117 8.290 0.083 0.000 0.481 1547 L N -0.562 120.734 121.223 0.122 0.000 2.388 1547 L HA 0.581 5.106 4.340 0.083 -0.135 0.264 1547 L C -0.973 175.992 176.870 0.158 0.000 0.998 1547 L CA -1.169 53.711 54.840 0.065 0.000 0.817 1547 L CB 4.115 46.102 42.059 -0.120 0.000 1.338 1547 L HN 0.095 8.395 8.230 0.116 0.000 0.414 1548 V N 0.492 120.464 119.914 0.097 0.000 2.612 1548 V HA 0.485 4.876 4.120 0.227 -0.135 0.301 1548 V C -0.947 175.048 176.094 -0.166 0.000 1.046 1548 V CA -1.896 60.464 62.300 0.100 0.000 0.946 1548 V CB 1.552 33.478 31.823 0.172 0.000 1.003 1548 V HN 1.041 9.140 8.190 0.041 0.115 0.459 1549 Y N 4.105 124.404 120.300 -0.002 0.000 2.332 1549 Y HA 0.430 5.132 4.550 -0.013 -0.161 0.326 1549 Y C -1.290 174.584 175.900 -0.043 0.000 0.978 1549 Y CA -1.183 56.904 58.100 -0.021 0.000 1.205 1549 Y CB 2.542 40.990 38.460 -0.019 0.000 1.131 1549 Y HN 1.005 9.252 8.280 0.115 0.102 0.462 1550 M N 2.602 122.268 119.600 0.109 0.000 2.322 1550 M HA 0.761 5.421 4.480 0.074 -0.136 0.286 1550 M C -2.164 174.237 176.300 0.168 0.000 1.111 1550 M CA -0.917 54.440 55.300 0.096 0.000 0.941 1550 M CB 4.615 37.233 32.600 0.030 0.000 1.671 1550 M HN 1.169 9.406 8.290 0.096 0.111 0.470 1551 S N 1.971 117.754 115.700 0.138 0.000 2.585 1551 S HA 0.398 5.004 4.470 0.227 0.000 0.277 1551 S C -0.359 174.409 174.600 0.280 0.000 1.241 1551 S CA -1.139 57.164 58.200 0.172 0.000 1.041 1551 S CB 1.763 64.996 63.200 0.055 0.000 0.987 1551 S HN 1.070 9.297 8.310 0.050 0.113 0.512 1552 I N 3.854 124.635 120.570 0.352 0.000 2.352 1552 I HA 0.541 5.059 4.170 0.579 0.000 0.290 1552 I C 2.205 178.490 176.117 0.280 0.000 1.036 1552 I CA -1.550 59.998 61.300 0.414 0.000 1.336 1552 I CB -1.209 37.042 38.000 0.419 0.000 1.407 1552 I HN 0.305 8.723 8.210 0.346 0.000 0.497 1553 C N 2.528 122.023 119.300 0.324 0.000 5.878 1553 C HA -0.432 4.414 4.460 0.266 -0.226 0.325 1553 C C -0.653 174.368 174.990 0.051 0.000 2.413 1553 C CA 1.113 60.247 59.018 0.194 0.000 2.175 1553 C CB -1.507 26.323 27.740 0.150 0.000 3.211 1553 C HN 1.099 9.675 8.230 0.578 0.000 0.277 1554 G N -1.897 106.915 108.800 0.020 0.000 2.820 1554 G HA2 0.181 4.139 3.960 -0.004 0.000 0.291 1554 G HA3 0.181 4.120 3.960 -0.035 0.000 0.291 1554 G C -1.866 172.975 174.900 -0.099 0.000 1.323 1554 G CA -0.946 44.136 45.100 -0.031 0.000 1.055 1554 G HN -0.357 7.824 8.290 0.072 0.152 0.520 1555 E N -1.212 118.936 120.200 -0.087 0.000 2.349 1555 E HA -0.172 4.148 4.350 -0.168 -0.071 0.262 1555 E C -1.392 175.163 176.600 -0.074 0.000 1.088 1555 E CA -0.866 55.470 56.400 -0.107 0.000 0.899 1555 E CB 1.068 30.718 29.700 -0.084 0.000 1.044 1555 E HN 0.074 8.399 8.360 -0.059 0.000 0.420 1556 N N 0.214 118.867 118.700 -0.079 0.000 2.456 1556 N HA 0.072 4.912 4.740 -0.032 -0.119 0.296 1556 N C 0.493 175.965 175.510 -0.063 0.000 1.102 1556 N CA -1.310 51.711 53.050 -0.048 0.000 0.924 1556 N CB 2.733 41.209 38.487 -0.018 0.000 1.186 1556 N HN 0.285 8.501 8.380 -0.100 0.104 0.492 1557 E N 3.509 123.666 120.200 -0.071 0.000 2.482 1557 E HA -0.096 4.209 4.350 -0.075 0.000 0.196 1557 E C -0.037 176.484 176.600 -0.131 0.000 1.047 1557 E CA 0.786 57.132 56.400 -0.090 0.000 0.869 1557 E CB -0.035 29.615 29.700 -0.084 0.000 0.836 1557 E HN 0.286 8.611 8.360 -0.059 0.000 0.520 1558 N N -2.646 115.952 118.700 -0.170 0.000 2.353 1558 N HA 0.002 4.598 4.740 -0.241 0.000 0.185 1558 N C -0.514 174.918 175.510 -0.131 0.000 1.098 1558 N CA 1.153 54.061 53.050 -0.236 0.000 0.872 1558 N CB 0.855 39.050 38.487 -0.487 0.000 0.970 1558 N HN -0.365 8.149 8.380 -0.137 -0.217 0.467 1559 C N -0.569 118.674 119.300 -0.095 0.000 2.399 1559 C HA 0.243 4.664 4.460 -0.064 0.000 0.348 1559 C C -2.453 172.497 174.990 -0.065 0.000 1.183 1559 C CA -2.032 56.943 59.018 -0.072 0.000 2.023 1559 C CB 1.632 29.329 27.740 -0.071 0.000 2.361 1559 C HN -0.611 7.418 8.230 -0.095 0.143 0.521 1560 P HA 0.265 4.658 4.420 -0.046 0.000 0.276 1560 P C -2.404 174.868 177.300 -0.048 0.000 1.244 1560 P CA -1.482 61.590 63.100 -0.046 0.000 0.801 1560 P CB -0.106 31.573 31.700 -0.035 0.000 1.006 1561 P HA -0.190 4.202 4.420 -0.046 0.000 0.256 1561 P C -0.225 177.050 177.300 -0.042 0.000 1.189 1561 P CA 1.436 64.511 63.100 -0.041 0.000 0.808 1561 P CB -0.408 31.273 31.700 -0.032 0.000 0.793 1562 G N 1.869 110.637 108.800 -0.054 0.000 2.545 1562 G HA2 -0.183 3.751 3.960 -0.043 0.000 0.195 1562 G HA3 -0.183 3.743 3.960 -0.057 0.000 0.195 1562 G C -1.103 173.748 174.900 -0.081 0.000 1.009 1562 G CA -0.386 44.680 45.100 -0.057 0.000 0.703 1562 G HN -0.288 7.964 8.290 -0.063 0.000 0.479 1563 V N 2.712 122.575 119.914 -0.084 0.000 2.465 1563 V HA 0.108 4.162 4.120 -0.110 0.000 0.279 1563 V C -1.120 174.882 176.094 -0.153 0.000 1.045 1563 V CA 0.039 62.277 62.300 -0.104 0.000 0.938 1563 V CB 0.204 31.983 31.823 -0.073 0.000 0.986 1563 V HN 0.117 8.207 8.190 -0.072 0.057 0.467 1564 G N 4.589 113.240 108.800 -0.248 0.000 3.192 1564 G HA2 0.353 3.972 3.960 -0.646 0.000 0.239 1564 G HA3 0.353 4.268 3.960 -0.240 -0.099 0.239 1564 G C -2.359 172.394 174.900 -0.245 0.000 1.084 1564 G CA -0.553 44.328 45.100 -0.364 0.000 0.784 1564 G HN 0.599 8.629 8.290 -0.243 0.114 0.540 1565 A N -0.962 121.784 122.820 -0.123 0.000 2.465 1565 A HA 0.955 5.479 4.320 0.005 -0.201 0.292 1565 A C -2.375 175.152 177.584 -0.095 0.000 1.041 1565 A CA -0.777 51.248 52.037 -0.020 0.000 0.718 1565 A CB 2.083 21.173 19.000 0.149 0.000 1.266 1565 A HN -0.343 7.666 8.150 -0.135 0.060 0.403 1566 C N 0.807 120.041 119.300 -0.109 0.000 3.316 1566 C HA 0.585 5.054 4.460 -0.344 -0.215 0.360 1566 C C -2.164 172.715 174.990 -0.185 0.000 1.560 1566 C CA -2.496 56.404 59.018 -0.197 0.000 1.229 1566 C CB 3.279 30.977 27.740 -0.070 0.000 1.823 1566 C HN 1.087 9.190 8.230 -0.028 0.111 0.440 1567 F N -1.544 118.407 119.950 0.001 0.000 2.432 1567 F HA 0.526 5.208 4.527 0.035 -0.134 0.329 1567 F C 1.089 176.974 175.800 0.143 0.000 1.076 1567 F CA -0.813 57.197 58.000 0.017 0.000 1.018 1567 F CB 1.416 40.343 39.000 -0.122 0.000 1.201 1567 F HN -0.252 8.019 8.300 -0.048 0.000 0.489 1568 G N -0.085 109.000 108.800 0.474 0.000 2.494 1568 G HA2 -0.113 4.225 3.960 0.631 0.000 0.216 1568 G HA3 -0.113 4.129 3.960 0.470 0.000 0.216 1568 G C -0.157 174.883 174.900 0.232 0.000 1.140 1568 G CA 1.442 46.835 45.100 0.487 0.000 0.801 1568 G HN 0.964 9.404 8.290 0.434 0.111 0.536 1569 Q N -1.999 117.896 119.800 0.158 0.000 2.287 1569 Q HA -0.153 4.231 4.340 0.073 0.000 0.201 1569 Q C 2.008 178.032 176.000 0.041 0.000 0.946 1569 Q CA 2.647 58.491 55.803 0.068 0.000 0.868 1569 Q CB 0.599 29.348 28.738 0.018 0.000 0.967 1569 Q HN -0.107 8.238 8.270 0.173 0.029 0.516 1570 T N -3.558 111.019 114.554 0.038 0.000 3.044 1570 T HA -0.146 4.210 4.350 0.009 0.000 0.255 1570 T C 0.420 175.167 174.700 0.078 0.000 1.073 1570 T CA 0.068 62.185 62.100 0.029 0.000 1.125 1570 T CB 0.208 69.048 68.868 -0.046 0.000 0.908 1570 T HN -0.074 8.191 8.240 0.041 0.000 0.480 1571 R N -2.737 117.843 120.500 0.134 0.000 3.531 1571 R HA -0.370 4.185 4.340 0.093 -0.160 0.280 1571 R C -1.428 174.907 176.300 0.058 0.000 1.130 1571 R CA 0.265 56.414 56.100 0.082 0.000 0.757 1571 R CB -2.777 27.541 30.300 0.030 0.000 1.218 1571 R HN -0.412 7.888 8.270 0.204 0.093 0.454 1572 I N 0.096 120.734 120.570 0.112 0.000 2.322 1572 I HA -0.101 4.084 4.170 0.025 0.000 0.292 1572 I C 0.218 176.236 176.117 -0.164 0.000 1.060 1572 I CA -1.074 60.244 61.300 0.029 0.000 1.309 1572 I CB 0.689 38.741 38.000 0.087 0.000 1.415 1572 I HN -0.712 7.614 8.210 0.255 0.037 0.492 1573 S N 9.419 125.051 115.700 -0.113 0.000 2.525 1573 S HA -0.033 4.471 4.470 -0.171 -0.137 0.285 1573 S C 0.756 175.237 174.600 -0.198 0.000 1.283 1573 S CA 0.458 58.574 58.200 -0.140 0.000 1.072 1573 S CB 0.025 63.195 63.200 -0.050 0.000 0.867 1573 S HN 0.084 8.370 8.310 -0.040 0.000 0.492 1574 V N -2.407 117.343 119.914 -0.273 0.000 3.214 1574 V HA 0.318 4.348 4.120 -0.151 0.000 0.330 1574 V C -1.179 174.927 176.094 0.020 0.000 1.403 1574 V CA -1.968 60.197 62.300 -0.225 0.000 1.143 1574 V CB -0.027 31.501 31.823 -0.492 0.000 1.098 1574 V HN 0.727 8.626 8.190 -0.264 0.133 0.463 1575 G N -1.491 107.332 108.800 0.038 0.000 2.368 1575 G HA2 -0.022 4.138 3.960 0.269 0.000 0.303 1575 G HA3 -0.022 4.181 3.960 0.129 -0.165 0.303 1575 G C -2.585 172.324 174.900 0.015 0.000 1.590 1575 G CA 0.473 45.648 45.100 0.126 0.000 0.938 1575 G HN -0.846 7.353 8.290 -0.024 0.077 0.675 1576 K N 0.350 120.749 120.400 -0.002 0.000 2.156 1576 K HA 0.310 4.625 4.320 -0.158 -0.090 0.254 1576 K C -1.294 175.116 176.600 -0.317 0.000 0.950 1576 K CA -2.020 54.192 56.287 -0.125 0.000 0.849 1576 K CB 2.941 35.411 32.500 -0.049 0.000 1.100 1576 K HN 0.317 8.516 8.250 0.085 0.102 0.434 1577 A N 2.642 125.232 122.820 -0.384 0.000 2.580 1577 A HA -0.273 3.569 4.320 -0.796 0.000 0.244 1577 A C -1.094 176.385 177.584 -0.174 0.000 1.045 1577 A CA 1.479 53.262 52.037 -0.425 0.000 0.761 1577 A CB 0.168 19.036 19.000 -0.221 0.000 0.962 1577 A HN -0.209 7.739 8.150 -0.282 0.033 0.512 1578 N N 2.972 121.643 118.700 -0.048 0.000 2.324 1578 N HA 0.108 4.894 4.740 0.077 0.000 0.285 1578 N C -0.705 174.937 175.510 0.219 0.000 1.076 1578 N CA -0.458 52.679 53.050 0.145 0.000 0.864 1578 N CB 3.522 42.150 38.487 0.235 0.000 1.632 1578 N HN 0.078 8.380 8.380 -0.129 0.000 0.478 1579 K N 1.831 122.318 120.400 0.145 0.000 2.514 1579 K HA 0.088 4.513 4.320 0.176 0.000 0.207 1579 K C -1.325 175.350 176.600 0.125 0.000 1.035 1579 K CA -0.222 56.147 56.287 0.136 0.000 1.113 1579 K CB -0.244 32.308 32.500 0.087 0.000 0.846 1579 K HN 0.233 8.549 8.250 0.111 0.000 0.491 1580 R N 0.408 120.991 120.500 0.139 0.000 2.870 1580 R HA 0.137 4.903 4.340 0.099 -0.367 0.254 1580 R C -1.563 174.812 176.300 0.126 0.000 1.392 1580 R CA -2.027 54.143 56.100 0.116 0.000 1.322 1580 R CB -2.038 28.325 30.300 0.105 0.000 1.205 1580 R HN -0.194 8.086 8.270 0.169 0.092 0.597 1581 L N 5.447 126.739 121.223 0.115 0.000 2.313 1581 L HA 0.020 4.441 4.340 0.135 0.000 0.282 1581 L C -1.100 175.841 176.870 0.118 0.000 1.092 1581 L CA -0.226 54.680 54.840 0.111 0.000 0.831 1581 L CB 1.080 43.175 42.059 0.059 0.000 1.159 1581 L HN 0.036 8.636 8.230 0.103 -0.309 0.442 1582 R N 5.917 126.494 120.500 0.129 0.000 2.744 1582 R HA 0.291 4.732 4.340 0.169 0.000 0.279 1582 R C -2.289 174.118 176.300 0.177 0.000 0.977 1582 R CA -2.861 53.331 56.100 0.153 0.000 0.906 1582 R CB 2.160 32.541 30.300 0.134 0.000 1.197 1582 R HN -0.475 7.873 8.270 0.129 0.000 0.463 1583 Y N 4.456 124.806 120.300 0.083 0.000 2.436 1583 Y HA 0.411 5.164 4.550 0.062 -0.166 0.343 1583 Y C -0.731 175.209 175.900 0.067 0.000 1.008 1583 Y CA 0.539 58.689 58.100 0.083 0.000 1.241 1583 Y CB 0.201 38.737 38.460 0.127 0.000 1.153 1583 Y HN 0.289 8.764 8.280 0.325 0.000 0.521 1584 V N 10.104 130.058 119.914 0.068 0.000 2.509 1584 V HA 0.204 4.428 4.120 0.175 0.000 0.289 1584 V C -1.566 174.525 176.094 -0.004 0.000 1.026 1584 V CA -0.901 61.451 62.300 0.087 0.000 0.872 1584 V CB 1.996 33.864 31.823 0.075 0.000 1.017 1584 V HN 1.118 9.106 8.190 -0.127 0.125 0.436 1585 D N 8.286 128.715 120.400 0.049 0.000 2.699 1585 D HA -0.359 4.317 4.640 0.060 0.000 0.239 1585 D C -0.406 175.851 176.300 -0.073 0.000 1.136 1585 D CA 1.323 55.331 54.000 0.014 0.000 0.668 1585 D CB -0.485 40.320 40.800 0.008 0.000 1.060 1585 D HN 0.648 9.104 8.370 0.144 0.000 0.429 1586 Q N -9.000 110.685 119.800 -0.191 0.000 2.324 1586 Q HA -0.344 3.656 4.340 -0.566 0.000 0.200 1586 Q C -0.979 174.774 176.000 -0.412 0.000 0.645 1586 Q CA 1.221 56.819 55.803 -0.341 0.000 1.377 1586 Q CB -1.478 27.193 28.738 -0.111 0.000 1.486 1586 Q HN 0.488 8.680 8.270 -0.131 0.000 0.796 1587 V N -1.043 118.672 119.914 -0.332 0.000 2.834 1587 V HA 0.739 4.909 4.120 -0.194 -0.166 0.313 1587 V C -1.108 174.837 176.094 -0.249 0.000 1.060 1587 V CA -1.837 60.332 62.300 -0.218 0.000 0.989 1587 V CB 2.390 34.164 31.823 -0.081 0.000 1.041 1587 V HN -0.316 7.481 8.190 -0.271 0.231 0.459 1588 L N 1.542 122.699 121.223 -0.109 0.000 2.349 1588 L HA 0.788 5.377 4.340 -0.030 -0.266 0.278 1588 L C -1.555 175.439 176.870 0.208 0.000 0.996 1588 L CA -1.527 53.308 54.840 -0.008 0.000 0.825 1588 L CB 1.699 43.678 42.059 -0.133 0.000 1.243 1588 L HN 0.732 8.829 8.230 -0.033 0.113 0.412 1589 Q N 3.599 123.494 119.800 0.158 0.000 2.356 1589 Q HA 1.086 5.830 4.340 0.162 -0.308 0.270 1589 Q C -1.537 174.540 176.000 0.127 0.000 1.058 1589 Q CA -2.236 53.651 55.803 0.140 0.000 0.802 1589 Q CB 4.643 33.428 28.738 0.079 0.000 1.303 1589 Q HN 0.656 8.996 8.270 0.118 0.000 0.444 1590 L N 4.345 125.606 121.223 0.063 0.000 2.330 1590 L HA 0.419 4.801 4.340 0.071 0.000 0.271 1590 L C -1.792 175.002 176.870 -0.127 0.000 1.013 1590 L CA -1.463 53.367 54.840 -0.016 0.000 0.816 1590 L CB 3.266 45.264 42.059 -0.102 0.000 1.287 1590 L HN 0.693 8.814 8.230 0.007 0.114 0.435 1591 V N 0.045 119.921 119.914 -0.063 0.000 2.567 1591 V HA 0.237 4.413 4.120 -0.093 -0.113 0.298 1591 V C -0.842 175.342 176.094 0.150 0.000 1.047 1591 V CA -1.277 61.014 62.300 -0.015 0.000 0.880 1591 V CB 2.298 34.152 31.823 0.052 0.000 1.009 1591 V HN 0.277 8.493 8.190 0.044 0.000 0.429 1592 Y N 7.159 127.495 120.300 0.060 0.000 2.518 1592 Y HA 0.254 4.934 4.550 0.042 -0.105 0.344 1592 Y C -0.167 175.755 175.900 0.036 0.000 0.982 1592 Y CA -3.050 55.077 58.100 0.043 0.000 1.234 1592 Y CB -0.837 37.642 38.460 0.032 0.000 1.114 1592 Y HN -0.539 7.662 8.280 0.033 0.100 0.515 1593 K N 3.355 123.867 120.400 0.186 0.000 2.399 1593 K HA 0.194 4.574 4.320 0.099 0.000 0.247 1593 K C -0.790 175.860 176.600 0.083 0.000 1.036 1593 K CA -0.948 55.404 56.287 0.108 0.000 0.977 1593 K CB 1.773 34.319 32.500 0.078 0.000 1.272 1593 K HN -0.205 8.160 8.250 0.192 0.000 0.501 1594 D N -5.137 115.299 120.400 0.060 0.000 2.800 1594 D HA -0.340 4.321 4.640 0.036 0.000 0.232 1594 D C 0.160 176.490 176.300 0.051 0.000 1.137 1594 D CA 1.245 55.271 54.000 0.044 0.000 0.718 1594 D CB -1.050 39.769 40.800 0.031 0.000 1.084 1594 D HN 0.412 8.813 8.370 0.053 0.000 0.432 1595 G N -2.827 106.022 108.800 0.082 0.000 2.466 1595 G HA2 -0.048 4.148 3.960 0.164 0.000 0.279 1595 G HA3 -0.048 3.945 3.960 0.055 0.000 0.279 1595 G C -0.510 174.463 174.900 0.123 0.000 1.410 1595 G CA -0.186 44.976 45.100 0.103 0.000 1.065 1595 G HN -0.001 8.305 8.290 0.092 0.039 0.547 1596 S N 0.218 116.030 115.700 0.187 0.000 2.572 1596 S HA 0.059 4.592 4.470 0.105 0.000 0.279 1596 S C -1.397 173.311 174.600 0.180 0.000 1.341 1596 S CA -0.735 57.576 58.200 0.185 0.000 1.043 1596 S CB -1.066 62.256 63.200 0.203 0.000 0.887 1596 S HN 0.205 8.515 8.310 0.183 0.110 0.516 1597 P HA -0.153 4.441 4.420 -0.004 -0.176 0.261 1597 P C -0.398 176.886 177.300 -0.026 0.000 1.173 1597 P CA 0.342 63.455 63.100 0.021 0.000 0.760 1597 P CB 0.161 31.875 31.700 0.024 0.000 0.783 1598 C N 4.114 123.340 119.300 -0.124 0.000 2.601 1598 C HA 0.054 4.234 4.460 -0.467 0.000 0.405 1598 C C 0.585 175.506 174.990 -0.116 0.000 1.441 1598 C CA -2.396 56.481 59.018 -0.234 0.000 1.555 1598 C CB 0.072 27.687 27.740 -0.208 0.000 2.450 1598 C HN 0.158 8.225 8.230 -0.100 0.103 0.614 1599 P HA -0.093 4.331 4.420 0.008 0.000 0.222 1599 P C 0.066 177.353 177.300 -0.021 0.000 1.153 1599 P CA 1.672 64.768 63.100 -0.007 0.000 0.798 1599 P CB 0.303 32.039 31.700 0.059 0.000 0.796 1600 S N -3.246 112.422 115.700 -0.052 0.000 2.575 1600 S HA -0.015 4.446 4.470 -0.015 0.000 0.215 1600 S C 0.056 174.629 174.600 -0.044 0.000 0.966 1600 S CA 0.253 58.430 58.200 -0.038 0.000 0.911 1600 S CB 0.607 63.784 63.200 -0.038 0.000 0.780 1600 S HN 0.321 8.534 8.310 -0.101 0.037 0.514 1601 K N 0.334 120.698 120.400 -0.059 0.000 2.056 1601 K HA 0.146 4.447 4.320 -0.033 0.000 0.252 1601 K C -2.296 174.279 176.600 -0.042 0.000 0.900 1601 K CA -0.651 55.607 56.287 -0.048 0.000 0.763 1601 K CB 2.395 34.860 32.500 -0.059 0.000 1.558 1601 K HN -0.693 7.345 8.250 -0.073 0.169 0.448 1602 S N -1.012 114.667 115.700 -0.035 0.000 2.776 1602 S HA 0.201 4.655 4.470 -0.027 0.000 0.284 1602 S C 0.006 174.591 174.600 -0.025 0.000 1.160 1602 S CA -0.247 57.937 58.200 -0.026 0.000 1.051 1602 S CB 1.492 64.682 63.200 -0.016 0.000 1.037 1602 S HN 0.181 8.470 8.310 -0.035 0.000 0.485 1603 G N 3.908 112.693 108.800 -0.026 0.000 2.138 1603 G HA2 -0.326 3.625 3.960 -0.014 0.000 0.193 1603 G HA3 -0.326 3.625 3.960 -0.014 0.000 0.193 1603 G C -1.780 173.106 174.900 -0.024 0.000 0.998 1603 G CA 0.135 45.224 45.100 -0.019 0.000 0.668 1603 G HN 0.202 8.474 8.290 -0.030 0.000 0.516 1604 L N -2.325 118.873 121.223 -0.041 0.000 2.235 1604 L HA 0.567 4.885 4.340 -0.038 0.000 0.260 1604 L C -2.040 174.787 176.870 -0.072 0.000 1.025 1604 L CA -2.166 52.641 54.840 -0.055 0.000 0.836 1604 L CB 2.471 44.486 42.059 -0.073 0.000 1.395 1604 L HN -0.649 7.501 8.230 -0.046 0.052 0.443 1605 S N -2.793 112.853 115.700 -0.089 0.000 2.643 1605 S HA 0.354 5.003 4.470 -0.094 -0.235 0.270 1605 S C -1.594 172.941 174.600 -0.109 0.000 1.166 1605 S CA -0.519 57.637 58.200 -0.073 0.000 0.815 1605 S CB 3.058 66.264 63.200 0.010 0.000 1.139 1605 S HN -0.105 8.148 8.310 -0.093 0.000 0.472 1606 Y N -1.796 118.492 120.300 -0.020 0.000 2.301 1606 Y HA 0.009 4.721 4.550 -0.045 -0.188 0.328 1606 Y C -0.598 175.283 175.900 -0.033 0.000 1.242 1606 Y CA 0.621 58.698 58.100 -0.037 0.000 1.323 1606 Y CB 1.472 39.901 38.460 -0.052 0.000 1.266 1606 Y HN -0.282 8.023 8.280 0.201 0.095 0.527 1607 K N -1.666 118.810 120.400 0.126 0.000 2.509 1607 K HA 0.874 5.510 4.320 0.124 -0.241 0.266 1607 K C -1.223 175.404 176.600 0.045 0.000 0.987 1607 K CA -2.260 54.075 56.287 0.080 0.000 0.868 1607 K CB 4.292 36.811 32.500 0.031 0.000 1.421 1607 K HN 0.689 9.003 8.250 0.107 0.000 0.444 1608 S N -0.647 115.106 115.700 0.089 0.000 2.608 1608 S HA 0.629 5.316 4.470 0.141 -0.132 0.291 1608 S C -0.918 173.683 174.600 0.002 0.000 1.146 1608 S CA -0.735 57.531 58.200 0.109 0.000 1.043 1608 S CB 2.141 65.423 63.200 0.137 0.000 1.037 1608 S HN 0.688 8.944 8.310 0.135 0.135 0.520 1609 V N 4.128 124.067 119.914 0.042 0.000 2.398 1609 V HA 0.268 4.563 4.120 0.013 -0.167 0.282 1609 V C -1.930 174.247 176.094 0.138 0.000 1.014 1609 V CA -0.446 61.892 62.300 0.064 0.000 0.838 1609 V CB 2.330 34.248 31.823 0.159 0.000 1.018 1609 V HN 0.914 9.170 8.190 0.110 0.000 0.432 1610 I N 8.597 129.145 120.570 -0.036 0.000 2.276 1610 I HA 0.168 4.320 4.170 -0.031 0.000 0.290 1610 I C -1.659 174.332 176.117 -0.210 0.000 1.109 1610 I CA -0.548 60.641 61.300 -0.185 0.000 1.229 1610 I CB -1.049 36.660 38.000 -0.486 0.000 1.452 1610 I HN 1.359 9.379 8.210 -0.111 0.123 0.497 1611 S N 8.173 123.822 115.700 -0.086 0.000 2.409 1611 S HA 0.211 4.784 4.470 0.003 -0.102 0.308 1611 S C -0.548 174.005 174.600 -0.078 0.000 1.080 1611 S CA -0.201 57.978 58.200 -0.035 0.000 1.081 1611 S CB -0.011 63.208 63.200 0.032 0.000 1.009 1611 S HN 0.775 8.982 8.310 0.015 0.113 0.502 1612 F N 7.186 127.128 119.950 -0.012 0.000 2.472 1612 F HA 0.030 4.728 4.527 0.035 -0.150 0.364 1612 F C -0.228 175.506 175.800 -0.111 0.000 1.090 1612 F CA 0.781 58.741 58.000 -0.067 0.000 1.188 1612 F CB 0.535 39.413 39.000 -0.203 0.000 1.105 1612 F HN 1.191 9.479 8.300 0.165 0.110 0.536 1613 V N 4.133 124.118 119.914 0.118 0.000 2.417 1613 V HA 0.198 4.310 4.120 -0.014 0.000 0.291 1613 V C -0.866 175.234 176.094 0.010 0.000 1.024 1613 V CA -1.625 60.702 62.300 0.046 0.000 0.861 1613 V CB 2.486 34.367 31.823 0.096 0.000 0.985 1613 V HN 1.144 9.326 8.190 0.181 0.117 0.436 1614 C N 7.088 126.346 119.300 -0.071 0.000 2.667 1614 C HA 0.043 4.516 4.460 -0.101 -0.074 0.392 1614 C C -0.227 174.756 174.990 -0.011 0.000 1.332 1614 C CA -1.084 57.888 59.018 -0.077 0.000 1.594 1614 C CB -1.703 25.970 27.740 -0.111 0.000 2.345 1614 C HN 0.475 8.642 8.230 -0.104 0.000 0.594 1615 R N 7.824 128.339 120.500 0.024 0.000 2.502 1615 R HA 0.448 4.796 4.340 0.014 0.000 0.298 1615 R C -2.321 174.008 176.300 0.048 0.000 1.018 1615 R CA -3.004 53.122 56.100 0.044 0.000 0.899 1615 R CB 2.505 32.870 30.300 0.109 0.000 1.181 1615 R HN -0.179 8.002 8.270 0.021 0.101 0.444 1616 P HA -0.078 4.361 4.420 0.032 0.000 0.230 1616 P C -1.149 176.179 177.300 0.046 0.000 1.158 1616 P CA 0.564 63.682 63.100 0.032 0.000 0.769 1616 P CB 0.532 32.243 31.700 0.018 0.000 0.807 1617 E N -1.320 118.915 120.200 0.058 0.000 2.216 1617 E HA 0.074 4.464 4.350 0.067 0.000 0.279 1617 E C -1.318 175.379 176.600 0.161 0.000 0.997 1617 E CA -1.205 55.243 56.400 0.080 0.000 0.817 1617 E CB 0.473 30.203 29.700 0.049 0.000 1.096 1617 E HN -0.288 8.024 8.360 0.048 0.077 0.393 1618 A N 3.622 126.533 122.820 0.152 0.000 2.248 1618 A HA 0.205 4.652 4.320 0.212 0.000 0.316 1618 A C -0.423 177.283 177.584 0.204 0.000 1.101 1618 A CA -1.149 50.995 52.037 0.179 0.000 0.875 1618 A CB 2.185 21.256 19.000 0.119 0.000 1.207 1618 A HN 0.109 8.327 8.150 0.113 0.000 0.504 1619 G N -3.013 105.872 108.800 0.142 0.000 2.528 1619 G HA2 0.220 4.216 3.960 -0.012 0.000 0.289 1619 G HA3 0.220 4.258 3.960 0.129 0.000 0.289 1619 G C -1.734 173.212 174.900 0.075 0.000 1.192 1619 G CA -1.188 43.959 45.100 0.078 0.000 0.921 1619 G HN -0.555 8.020 8.290 0.149 -0.195 0.512 1620 P HA -0.013 4.438 4.420 0.053 0.000 0.216 1620 P C 0.109 177.436 177.300 0.045 0.000 1.153 1620 P CA 1.970 65.098 63.100 0.046 0.000 0.848 1620 P CB 0.534 32.253 31.700 0.032 0.000 0.787 1621 T N -5.308 109.264 114.554 0.031 0.000 3.034 1621 T HA -0.010 4.376 4.350 0.060 0.000 0.248 1621 T C -0.717 174.027 174.700 0.073 0.000 1.040 1621 T CA 1.048 63.173 62.100 0.042 0.000 1.107 1621 T CB 0.290 69.164 68.868 0.010 0.000 0.932 1621 T HN -0.291 7.946 8.240 0.012 0.010 0.474 1622 N N -0.048 118.675 118.700 0.039 0.000 2.792 1622 N HA -0.322 4.453 4.740 0.058 0.000 0.258 1622 N C -2.098 173.353 175.510 -0.099 0.000 1.118 1622 N CA 0.513 53.635 53.050 0.120 0.000 0.672 1622 N CB -0.208 38.451 38.487 0.287 0.000 0.913 1622 N HN -0.288 8.094 8.380 -0.003 -0.004 0.562 1623 R N -0.568 119.649 120.500 -0.472 0.000 2.536 1623 R HA 0.267 4.088 4.340 -0.865 0.000 0.279 1623 R C -1.852 173.513 176.300 -1.559 0.000 1.001 1623 R CA -2.817 52.761 56.100 -0.871 0.000 1.027 1623 R CB 0.189 30.216 30.300 -0.454 0.000 1.096 1623 R HN -0.114 7.957 8.270 -0.332 0.000 0.502 1624 P HA 0.036 3.910 4.420 -0.911 0.000 0.276 1624 P C -1.856 175.201 177.300 -0.405 0.000 1.264 1624 P CA -0.174 62.322 63.100 -1.007 0.000 0.769 1624 P CB 0.050 31.293 31.700 -0.762 0.000 0.840 1625 M N 6.150 125.620 119.600 -0.218 0.000 2.084 1625 M HA 0.107 4.531 4.480 -0.094 0.000 0.351 1625 M C -1.409 174.946 176.300 0.093 0.000 1.240 1625 M CA -1.058 54.204 55.300 -0.064 0.000 1.083 1625 M CB 1.857 34.419 32.600 -0.063 0.000 1.593 1625 M HN -0.084 7.983 8.290 -0.189 0.110 0.463 1626 L N 8.041 129.347 121.223 0.139 0.000 2.500 1626 L HA -0.105 4.357 4.340 -0.003 -0.124 0.272 1626 L C -0.862 176.005 176.870 -0.006 0.000 1.149 1626 L CA 1.214 56.085 54.840 0.052 0.000 0.897 1626 L CB -0.173 41.908 42.059 0.036 0.000 1.178 1626 L HN 0.506 8.808 8.230 0.120 0.000 0.473 1627 I N 7.786 128.349 120.570 -0.011 0.000 2.110 1627 I HA -0.294 3.880 4.170 0.007 0.000 0.236 1627 I C 0.574 176.685 176.117 -0.010 0.000 1.068 1627 I CA 2.525 63.827 61.300 0.003 0.000 1.333 1627 I CB 0.526 38.537 38.000 0.018 0.000 1.054 1627 I HN 0.885 8.983 8.210 -0.022 0.099 0.402 1628 S N -6.299 109.405 115.700 0.007 0.000 2.643 1628 S HA 0.105 4.560 4.470 -0.026 0.000 0.266 1628 S C -2.535 172.102 174.600 0.061 0.000 1.130 1628 S CA -0.285 57.928 58.200 0.022 0.000 0.817 1628 S CB 1.165 64.389 63.200 0.041 0.000 1.107 1628 S HN -0.701 7.616 8.310 0.011 0.000 0.471 1629 L N 0.792 122.060 121.223 0.076 0.000 2.352 1629 L HA 0.620 5.079 4.340 0.040 -0.094 0.269 1629 L C -1.014 175.937 176.870 0.135 0.000 1.034 1629 L CA -0.844 54.058 54.840 0.104 0.000 0.806 1629 L CB 2.474 44.645 42.059 0.186 0.000 1.244 1629 L HN 0.086 8.348 8.230 0.054 0.000 0.447 1630 D N 1.514 121.966 120.400 0.088 0.000 2.408 1630 D HA 0.283 5.010 4.640 0.145 0.000 0.261 1630 D C -0.205 176.133 176.300 0.063 0.000 1.190 1630 D CA -0.539 53.519 54.000 0.097 0.000 0.910 1630 D CB 0.523 41.352 40.800 0.048 0.000 1.097 1630 D HN 0.498 8.889 8.370 0.034 0.000 0.522 1631 K N 5.424 125.872 120.400 0.080 0.000 2.400 1631 K HA -0.184 4.176 4.320 0.066 0.000 0.194 1631 K C 0.758 177.360 176.600 0.003 0.000 1.033 1631 K CA 2.501 58.824 56.287 0.060 0.000 1.021 1631 K CB -0.193 32.362 32.500 0.092 0.000 0.808 1631 K HN 0.346 8.649 8.250 0.088 0.000 0.505 1632 Q N -1.743 118.066 119.800 0.016 0.000 2.311 1632 Q HA -0.187 4.150 4.340 -0.004 0.000 0.203 1632 Q C -0.184 175.804 176.000 -0.021 0.000 0.954 1632 Q CA 2.360 58.165 55.803 0.004 0.000 0.885 1632 Q CB -0.065 28.688 28.738 0.024 0.000 0.963 1632 Q HN 0.429 8.672 8.270 0.041 0.052 0.471 1633 T N -7.611 106.923 114.554 -0.034 0.000 3.488 1633 T HA 0.091 4.398 4.350 -0.071 0.000 0.312 1633 T C -1.461 173.173 174.700 -0.111 0.000 0.931 1633 T CA -1.426 60.640 62.100 -0.057 0.000 0.982 1633 T CB -0.090 68.770 68.868 -0.014 0.000 1.198 1633 T HN -0.775 7.525 8.240 -0.025 -0.076 0.545 1634 C N -0.858 118.349 119.300 -0.154 0.000 3.268 1634 C HA -0.348 4.136 4.460 -0.160 -0.120 0.277 1634 C C -0.704 174.223 174.990 -0.105 0.000 1.259 1634 C CA 0.616 59.497 59.018 -0.229 0.000 2.353 1634 C CB -3.063 24.326 27.740 -0.585 0.000 1.482 1634 C HN -0.187 7.796 8.230 -0.123 0.174 0.513 1635 T N 1.922 116.388 114.554 -0.146 0.000 2.863 1635 T HA 0.548 4.921 4.350 -0.245 -0.171 0.285 1635 T C -1.723 172.711 174.700 -0.443 0.000 1.009 1635 T CA -0.446 61.432 62.100 -0.370 0.000 0.989 1635 T CB 2.776 71.208 68.868 -0.727 0.000 1.004 1635 T HN 0.483 8.631 8.240 -0.113 0.025 0.455 1636 L N 4.355 125.305 121.223 -0.455 0.000 2.294 1636 L HA 0.249 4.340 4.340 -0.415 0.000 0.283 1636 L C -1.689 174.734 176.870 -0.746 0.000 1.015 1636 L CA -0.544 53.970 54.840 -0.544 0.000 0.831 1636 L CB 0.980 42.735 42.059 -0.507 0.000 1.217 1636 L HN 0.971 8.895 8.230 -0.339 0.103 0.420 1637 F N 3.301 123.008 119.950 -0.404 0.000 2.390 1637 F HA 0.167 4.590 4.527 -0.172 0.000 0.361 1637 F C -0.909 174.663 175.800 -0.380 0.000 1.124 1637 F CA -0.587 57.245 58.000 -0.280 0.000 1.149 1637 F CB -0.206 38.711 39.000 -0.139 0.000 1.160 1637 F HN 0.514 8.646 8.300 -0.280 0.000 0.501 1638 F N 3.880 123.883 119.950 0.089 0.000 2.458 1638 F HA 0.364 5.021 4.527 -0.000 -0.130 0.330 1638 F C -0.282 175.498 175.800 -0.033 0.000 1.082 1638 F CA -1.366 56.625 58.000 -0.015 0.000 0.995 1638 F CB 3.343 42.272 39.000 -0.117 0.000 1.170 1638 F HN 1.234 9.531 8.300 0.186 0.115 0.478 1639 S N 0.766 116.561 115.700 0.158 0.000 2.736 1639 S HA 0.526 5.164 4.470 0.045 -0.141 0.285 1639 S C -1.131 173.534 174.600 0.107 0.000 1.163 1639 S CA -0.368 57.889 58.200 0.094 0.000 1.025 1639 S CB 2.241 65.496 63.200 0.092 0.000 1.030 1639 S HN 1.191 9.474 8.310 0.165 0.126 0.486 1640 W N 8.455 129.657 121.300 -0.165 0.000 2.317 1640 W HA 0.325 4.863 4.660 -0.204 0.000 0.327 1640 W C -1.774 174.718 176.519 -0.045 0.000 1.036 1640 W CA -2.051 55.188 57.345 -0.177 0.000 1.419 1640 W CB 1.117 30.409 29.460 -0.280 0.000 1.253 1640 W HN 0.852 8.956 8.180 0.053 0.108 0.392 1641 H N 6.838 126.124 119.070 0.360 0.000 2.934 1641 H HA 0.606 5.465 4.556 0.139 -0.220 0.273 1641 H C -1.149 174.324 175.328 0.243 0.000 1.121 1641 H CA -1.488 54.686 56.048 0.210 0.000 1.451 1641 H CB -0.752 29.076 29.762 0.110 0.000 1.469 1641 H HN 0.161 8.446 8.280 0.009 0.000 0.476 1642 T N 4.283 118.936 114.554 0.164 0.000 2.912 1642 T HA 0.525 4.942 4.350 0.111 0.000 0.299 1642 T C -1.444 173.238 174.700 -0.030 0.000 1.052 1642 T CA -3.318 58.786 62.100 0.006 0.000 0.996 1642 T CB 2.518 71.147 68.868 -0.398 0.000 1.070 1642 T HN 0.627 8.937 8.240 0.116 0.000 0.465 1643 P HA 0.109 4.615 4.420 0.007 -0.082 0.234 1643 P C 0.284 177.564 177.300 -0.033 0.000 1.167 1643 P CA 1.043 64.140 63.100 -0.005 0.000 0.763 1643 P CB 0.194 31.907 31.700 0.021 0.000 0.835 1644 L N -3.684 117.467 121.223 -0.120 0.000 2.083 1644 L HA -0.309 4.001 4.340 -0.049 0.000 0.209 1644 L C 0.341 177.118 176.870 -0.154 0.000 1.083 1644 L CA 2.189 56.941 54.840 -0.146 0.000 0.752 1644 L CB -0.222 41.642 42.059 -0.325 0.000 0.899 1644 L HN -0.457 7.603 8.230 -0.163 0.073 0.433 1645 A N -6.694 115.937 122.820 -0.314 0.000 2.415 1645 A HA 0.024 3.657 4.320 -1.145 0.000 0.248 1645 A C -1.062 176.233 177.584 -0.480 0.000 1.299 1645 A CA -0.762 50.879 52.037 -0.659 0.000 0.899 1645 A CB 0.031 18.718 19.000 -0.522 0.000 0.997 1645 A HN -0.670 7.310 8.150 -0.255 0.017 0.506 1646 C N -1.626 117.622 119.300 -0.087 0.000 2.595 1646 C HA 0.123 4.568 4.460 -0.024 0.000 0.338 1646 C C -1.497 173.604 174.990 0.185 0.000 1.219 1646 C CA -0.442 58.591 59.018 0.025 0.000 1.811 1646 C CB 1.766 29.511 27.740 0.008 0.000 2.313 1646 C HN -0.463 7.630 8.230 0.022 0.150 0.499 1647 E N 0.546 120.814 120.200 0.112 0.000 1.232 1647 E HA -0.037 4.302 4.350 -0.019 0.000 0.212 1647 E C -0.647 175.965 176.600 0.020 0.000 1.047 1647 E CA 0.931 57.350 56.400 0.032 0.000 1.026 1647 E CB -0.052 29.631 29.700 -0.028 0.000 4.760 1647 E HN 0.220 8.619 8.360 0.065 0.000 0.657 1648 Q N -0.010 119.835 119.800 0.075 0.000 2.061 1648 Q HA -0.076 4.294 4.340 0.050 0.000 0.195 1648 Q C 2.040 178.058 176.000 0.030 0.000 0.967 1648 Q CA 1.991 57.831 55.803 0.063 0.000 0.829 1648 Q CB -0.007 28.794 28.738 0.104 0.000 0.900 1648 Q HN 0.341 8.683 8.270 0.119 0.000 0.450 1649 A N -2.647 120.185 122.820 0.020 0.000 2.172 1649 A HA -0.124 4.200 4.320 0.006 0.000 0.216 1649 A C 0.885 178.473 177.584 0.006 0.000 1.154 1649 A CA 1.832 53.873 52.037 0.007 0.000 0.701 1649 A CB -1.025 17.973 19.000 -0.003 0.000 0.789 1649 A HN 0.137 8.299 8.150 0.020 0.000 0.465 1650 T N -2.449 112.110 114.554 0.008 0.000 2.929 1650 T HA -0.215 4.138 4.350 0.006 0.000 0.271 1650 T C 0.979 175.680 174.700 0.002 0.000 1.085 1650 T CA 2.529 64.632 62.100 0.005 0.000 1.125 1650 T CB -0.022 68.847 68.868 0.002 0.000 0.874 1650 T HN -0.175 8.014 8.240 0.012 0.059 0.494 1651 K N 0.519 120.920 120.400 0.003 0.000 2.099 1651 K HA -0.056 4.264 4.320 -0.001 0.000 0.203 1651 K C -0.114 176.487 176.600 0.002 0.000 1.047 1651 K CA 1.457 57.745 56.287 0.002 0.000 0.963 1651 K CB 1.279 33.781 32.500 0.003 0.000 0.759 1651 K HN -0.414 7.639 8.250 0.006 0.200 0.451 1652 E N -1.182 119.020 120.200 0.003 0.000 2.267 1652 E HA 0.132 4.482 4.350 0.000 0.000 0.241 1652 E C -1.494 175.105 176.600 -0.002 0.000 0.950 1652 E CA -0.385 56.016 56.400 0.001 0.000 0.776 1652 E CB 0.239 29.941 29.700 0.003 0.000 1.207 1652 E HN -0.046 8.317 8.360 0.005 0.000 0.436 1653 H N 0.000 119.068 119.070 -0.004 0.000 2.539 1653 H HA 0.000 4.186 4.556 -0.617 0.000 0.296 1653 H CA 0.000 nan 56.048 nan 0.000 1.023 1653 H CB 0.000 nan 29.762 nan 0.000 1.292 1653 H HN 0.000 nan 8.280 nan 0.000 0.496