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 1gp3_1_A DATA FIRST_RESID 1515 DATA SEQUENCE DcQVTNPSTG HLFDLSSLSG RAGFTAAYSE KGLVYMSIcG ENENcPPGVG DATA SEQUENCE AcFGQTRISV GKANKRLRYV DQVLQLVYKD GSPcPSKSGL SYKSVISFVc DATA SEQUENCE RPEXXXXNRP MLISLDKQTc TLFFSWHTPL AcE 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 1515 D HA 0.000 nan 4.640 nan 0.000 0.175 1515 D C 0.000 176.299 176.300 -0.001 0.000 2.045 1515 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1515 D CB 0.000 40.800 40.800 0.000 0.000 0.688 1516 c N 3.852 122.444 118.600 -0.013 0.000 3.354 1516 c HA 0.319 4.888 4.570 -0.000 0.000 0.314 1516 c C -1.105 172.960 174.090 -0.043 0.000 1.019 1516 c CA -0.087 56.225 56.329 -0.027 0.000 1.293 1516 c CB -0.066 42.418 42.510 -0.045 0.000 1.747 1516 c HN 0.629 nan 8.230 nan 0.000 0.580 1517 Q N 2.165 121.956 119.800 -0.014 0.000 2.534 1517 Q HA 0.881 5.221 4.340 -0.000 0.000 0.290 1517 Q C -2.024 174.003 176.000 0.046 0.000 0.991 1517 Q CA -0.820 54.989 55.803 0.010 0.000 0.783 1517 Q CB 2.396 31.136 28.738 0.004 0.000 1.470 1517 Q HN 0.371 nan 8.270 nan 0.000 0.406 1518 V N 0.455 120.433 119.914 0.107 0.000 3.147 1518 V HA 0.684 4.804 4.120 -0.000 0.000 0.299 1518 V C -1.498 174.727 176.094 0.218 0.000 1.302 1518 V CA 0.179 62.562 62.300 0.139 0.000 1.015 1518 V CB 2.667 34.581 31.823 0.152 0.000 1.086 1518 V HN 1.088 nan 8.190 nan 0.000 0.437 1519 T N 1.339 115.972 114.554 0.132 0.000 2.888 1519 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 1519 T C -0.310 174.364 174.700 -0.043 0.000 1.017 1519 T CA -0.648 61.496 62.100 0.074 0.000 1.022 1519 T CB 1.448 70.305 68.868 -0.019 0.000 1.013 1519 T HN 0.735 nan 8.240 nan 0.000 0.465 1520 N N 2.520 121.133 118.700 -0.144 0.000 2.431 1520 N HA 0.173 4.913 4.740 -0.000 0.000 0.265 1520 N C -1.724 173.629 175.510 -0.262 0.000 1.184 1520 N CA -1.898 50.834 53.050 -0.531 0.000 0.943 1520 N CB 1.089 39.363 38.487 -0.354 0.000 1.080 1520 N HN 0.329 nan 8.380 nan 0.000 0.477 1521 P HA -0.130 nan 4.420 nan 0.000 0.217 1521 P C 0.765 178.035 177.300 -0.050 0.000 1.148 1521 P CA 1.427 64.483 63.100 -0.074 0.000 0.828 1521 P CB 0.235 31.929 31.700 -0.011 0.000 0.783 1522 S N -3.525 112.141 115.700 -0.057 0.000 2.540 1522 S HA 0.082 4.552 4.470 -0.000 0.000 0.218 1522 S C 1.334 175.918 174.600 -0.026 0.000 0.977 1522 S CA 0.669 58.855 58.200 -0.023 0.000 0.918 1522 S CB -0.911 62.291 63.200 0.004 0.000 0.806 1522 S HN 0.225 nan 8.310 nan 0.000 0.496 1523 T N -3.985 110.542 114.554 -0.045 0.000 2.986 1523 T HA 0.518 4.868 4.350 -0.000 0.000 0.264 1523 T C 1.640 176.321 174.700 -0.032 0.000 0.964 1523 T CA 0.699 62.782 62.100 -0.028 0.000 0.895 1523 T CB 0.008 68.865 68.868 -0.018 0.000 1.163 1523 T HN 1.079 nan 8.240 nan 0.000 0.517 1524 G N 1.822 110.591 108.800 -0.052 0.000 2.184 1524 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 1524 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 1524 G C 0.040 174.885 174.900 -0.092 0.000 0.975 1524 G CA 0.431 45.493 45.100 -0.063 0.000 0.642 1524 G HN 0.984 nan 8.290 nan 0.000 0.536 1525 H N 0.863 119.814 119.070 -0.199 0.000 3.034 1525 H HA 0.283 4.838 4.556 -0.000 0.000 0.324 1525 H C -0.024 175.072 175.328 -0.386 0.000 1.015 1525 H CA 0.185 56.045 56.048 -0.312 0.000 1.429 1525 H CB 0.565 30.084 29.762 -0.404 0.000 1.429 1525 H HN 0.213 nan 8.280 nan 0.000 0.585 1526 L N 7.643 128.410 121.223 -0.759 0.000 2.264 1526 L HA 0.260 4.600 4.340 -0.000 0.000 0.289 1526 L C -1.264 175.306 176.870 -0.499 0.000 1.044 1526 L CA -0.418 54.155 54.840 -0.445 0.000 0.807 1526 L CB -0.210 41.670 42.059 -0.298 0.000 1.192 1526 L HN 0.451 nan 8.230 nan 0.000 0.425 1527 F N 3.613 123.555 119.950 -0.012 0.000 2.410 1527 F HA 0.300 4.827 4.527 -0.001 0.000 0.349 1527 F C 0.267 176.034 175.800 -0.056 0.000 1.117 1527 F CA -0.563 57.457 58.000 0.034 0.000 1.104 1527 F CB 1.306 40.358 39.000 0.087 0.000 1.122 1527 F HN 0.475 nan 8.300 nan 0.000 0.483 1528 D N 4.069 124.515 120.400 0.076 0.000 2.481 1528 D HA 0.369 5.009 4.640 -0.000 0.000 0.246 1528 D C -0.355 175.905 176.300 -0.066 0.000 1.109 1528 D CA -0.308 53.684 54.000 -0.012 0.000 0.845 1528 D CB 1.034 41.810 40.800 -0.039 0.000 1.160 1528 D HN 0.511 nan 8.370 nan 0.000 0.534 1529 L N 3.121 124.264 121.223 -0.134 0.000 2.818 1529 L HA 0.126 4.466 4.340 -0.000 0.000 0.243 1529 L C 1.935 178.717 176.870 -0.148 0.000 1.185 1529 L CA -0.078 54.621 54.840 -0.235 0.000 0.988 1529 L CB -0.029 41.745 42.059 -0.474 0.000 1.292 1529 L HN 0.446 nan 8.230 nan 0.000 0.519 1530 S N -0.623 115.029 115.700 -0.079 0.000 2.419 1530 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 1530 S C 2.154 176.746 174.600 -0.012 0.000 1.019 1530 S CA 1.413 59.591 58.200 -0.036 0.000 0.982 1530 S CB -0.377 62.809 63.200 -0.024 0.000 0.789 1530 S HN 0.574 nan 8.310 nan 0.000 0.490 1531 S N 1.550 117.238 115.700 -0.020 0.000 2.474 1531 S HA 0.137 4.607 4.470 -0.000 0.000 0.235 1531 S C 1.592 176.236 174.600 0.073 0.000 0.997 1531 S CA 0.708 58.919 58.200 0.018 0.000 0.949 1531 S CB -0.706 62.500 63.200 0.010 0.000 0.766 1531 S HN 0.606 nan 8.310 nan 0.000 0.517 1532 L N 2.007 123.259 121.223 0.049 0.000 2.585 1532 L HA 0.223 4.563 4.340 -0.000 0.000 0.226 1532 L C 1.294 178.339 176.870 0.292 0.000 1.113 1532 L CA -0.016 54.941 54.840 0.196 0.000 0.876 1532 L CB -0.327 41.668 42.059 -0.107 0.000 1.072 1532 L HN 0.372 nan 8.230 nan 0.000 0.468 1533 S N 0.078 115.863 115.700 0.141 0.000 2.600 1533 S HA 0.619 5.088 4.470 -0.000 0.000 0.265 1533 S C 0.318 174.984 174.600 0.109 0.000 1.325 1533 S CA 0.174 58.452 58.200 0.129 0.000 1.002 1533 S CB 1.398 64.635 63.200 0.063 0.000 0.921 1533 S HN 0.318 nan 8.310 nan 0.000 0.554 1534 G N 0.542 109.390 108.800 0.079 0.000 2.435 1534 G HA2 0.052 4.012 3.960 -0.000 0.000 0.603 1534 G HA3 0.052 4.012 3.960 -0.000 0.000 0.603 1534 G C -0.083 174.827 174.900 0.017 0.000 1.496 1534 G CA -0.809 44.309 45.100 0.029 0.000 0.896 1534 G HN 0.616 nan 8.290 nan 0.000 0.657 1535 R N 0.840 121.333 120.500 -0.010 0.000 2.148 1535 R HA 0.039 4.378 4.340 -0.000 0.000 0.227 1535 R C 2.980 179.250 176.300 -0.048 0.000 1.103 1535 R CA 1.737 57.823 56.100 -0.024 0.000 0.983 1535 R CB -0.120 30.159 30.300 -0.034 0.000 0.874 1535 R HN 0.735 nan 8.270 nan 0.000 0.451 1536 A N 1.181 123.957 122.820 -0.074 0.000 1.883 1536 A HA 0.029 4.348 4.320 -0.000 0.000 0.217 1536 A C 1.430 178.933 177.584 -0.135 0.000 1.186 1536 A CA 1.547 53.516 52.037 -0.113 0.000 0.624 1536 A CB -0.932 17.986 19.000 -0.137 0.000 0.822 1536 A HN 0.487 nan 8.150 nan 0.000 0.444 1537 G N -2.136 106.556 108.800 -0.179 0.000 2.569 1537 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.259 1537 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.259 1537 G C -0.114 174.498 174.900 -0.479 0.000 1.263 1537 G CA 0.304 45.321 45.100 -0.139 0.000 0.928 1537 G HN 0.944 nan 8.290 nan 0.000 0.572 1538 F N -0.755 119.276 119.950 0.135 0.000 2.894 1538 F HA 0.809 5.336 4.527 -0.001 0.000 0.332 1538 F C 0.701 176.541 175.800 0.067 0.000 1.192 1538 F CA 0.017 58.069 58.000 0.087 0.000 0.980 1538 F CB 1.572 40.584 39.000 0.020 0.000 1.448 1538 F HN 0.997 nan 8.300 nan 0.000 0.514 1539 T N -1.103 113.574 114.554 0.204 0.000 2.896 1539 T HA 0.900 5.250 4.350 -0.000 0.000 0.297 1539 T C -1.336 173.347 174.700 -0.029 0.000 1.108 1539 T CA -0.814 61.308 62.100 0.037 0.000 1.004 1539 T CB 1.783 70.637 68.868 -0.024 0.000 1.159 1539 T HN 1.053 nan 8.240 nan 0.000 0.499 1540 A N 1.176 123.978 122.820 -0.030 0.000 2.393 1540 A HA 0.902 5.222 4.320 -0.000 0.000 0.306 1540 A C 0.205 177.820 177.584 0.051 0.000 1.050 1540 A CA -0.739 51.311 52.037 0.021 0.000 0.724 1540 A CB 1.126 20.232 19.000 0.176 0.000 1.248 1540 A HN 1.623 nan 8.150 nan 0.000 0.424 1541 A N 1.200 124.044 122.820 0.039 0.000 2.488 1541 A HA 0.481 4.801 4.320 -0.000 0.000 0.249 1541 A C -0.698 176.964 177.584 0.131 0.000 1.083 1541 A CA 0.313 52.380 52.037 0.051 0.000 0.768 1541 A CB -0.301 18.706 19.000 0.012 0.000 1.017 1541 A HN 1.457 nan 8.150 nan 0.000 0.496 1542 Y N 3.250 123.548 120.300 -0.004 0.000 2.361 1542 Y HA 0.485 5.035 4.550 0.000 0.000 0.337 1542 Y C 0.487 176.388 175.900 0.002 0.000 0.965 1542 Y CA 0.324 58.436 58.100 0.020 0.000 1.091 1542 Y CB 1.282 39.794 38.460 0.086 0.000 1.182 1542 Y HN 1.446 nan 8.280 nan 0.000 0.450 1543 S N 3.072 118.451 115.700 -0.534 0.000 3.251 1543 S HA -0.339 4.131 4.470 -0.000 0.000 0.633 1543 S C 1.403 175.867 174.600 -0.227 0.000 2.788 1543 S CA 1.455 59.361 58.200 -0.490 0.000 3.086 1543 S CB -1.060 61.702 63.200 -0.731 0.000 0.327 1543 S HN 1.028 nan 8.310 nan 0.000 1.718 1544 E N 0.781 120.870 120.200 -0.185 0.000 2.013 1544 E HA -0.052 4.298 4.350 -0.000 0.000 0.202 1544 E C 1.683 178.240 176.600 -0.072 0.000 1.018 1544 E CA 2.438 58.775 56.400 -0.106 0.000 0.834 1544 E CB -0.148 29.499 29.700 -0.088 0.000 0.770 1544 E HN 0.538 nan 8.360 nan 0.000 0.459 1545 K N -1.219 119.146 120.400 -0.060 0.000 2.477 1545 K HA 0.291 4.611 4.320 -0.000 0.000 0.208 1545 K C 0.411 177.009 176.600 -0.004 0.000 1.117 1545 K CA 0.190 56.462 56.287 -0.026 0.000 1.039 1545 K CB 1.564 34.054 32.500 -0.016 0.000 0.937 1545 K HN 0.134 nan 8.250 nan 0.000 0.570 1546 G N 1.449 110.249 108.800 0.000 0.000 2.621 1546 G HA2 0.500 4.460 3.960 -0.000 0.000 0.271 1546 G HA3 0.500 4.460 3.960 -0.000 0.000 0.271 1546 G C -0.377 174.599 174.900 0.128 0.000 1.236 1546 G CA -0.315 44.839 45.100 0.090 0.000 0.958 1546 G HN 0.121 nan 8.290 nan 0.000 0.512 1547 L N -3.656 117.655 121.223 0.147 0.000 2.765 1547 L HA 0.803 5.143 4.340 -0.000 0.000 0.263 1547 L C -1.004 175.838 176.870 -0.047 0.000 1.068 1547 L CA -1.215 53.648 54.840 0.039 0.000 0.903 1547 L CB 1.523 43.488 42.059 -0.157 0.000 1.512 1547 L HN 0.407 nan 8.230 nan 0.000 0.404 1548 V N 0.821 120.667 119.914 -0.114 0.000 2.487 1548 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 1548 V C -1.115 174.850 176.094 -0.216 0.000 1.028 1548 V CA -0.271 61.930 62.300 -0.166 0.000 0.860 1548 V CB 1.523 33.316 31.823 -0.050 0.000 0.991 1548 V HN 0.619 nan 8.190 nan 0.000 0.427 1549 Y N 5.781 126.060 120.300 -0.035 0.000 2.313 1549 Y HA 0.742 5.292 4.550 -0.000 0.000 0.332 1549 Y C 0.435 176.312 175.900 -0.038 0.000 1.071 1549 Y CA -0.645 57.445 58.100 -0.016 0.000 1.169 1549 Y CB 1.478 39.932 38.460 -0.010 0.000 1.192 1549 Y HN 0.650 nan 8.280 nan 0.000 0.487 1550 M N 0.555 120.262 119.600 0.179 0.000 2.465 1550 M HA 0.735 5.214 4.480 -0.000 0.000 0.284 1550 M C -1.528 174.925 176.300 0.255 0.000 1.212 1550 M CA -0.684 54.695 55.300 0.130 0.000 0.910 1550 M CB 2.398 34.962 32.600 -0.060 0.000 1.725 1550 M HN 0.336 nan 8.290 nan 0.000 0.477 1551 S N 1.947 117.802 115.700 0.258 0.000 2.568 1551 S HA 0.769 5.239 4.470 -0.000 0.000 0.302 1551 S C -0.708 174.113 174.600 0.368 0.000 1.082 1551 S CA -0.768 57.613 58.200 0.302 0.000 1.009 1551 S CB 1.640 64.937 63.200 0.163 0.000 1.069 1551 S HN 0.591 nan 8.310 nan 0.000 0.500 1552 I N 1.683 122.478 120.570 0.374 0.000 2.321 1552 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 1552 I C 0.354 176.615 176.117 0.240 0.000 0.998 1552 I CA -0.375 61.125 61.300 0.334 0.000 1.227 1552 I CB 0.191 38.350 38.000 0.264 0.000 1.368 1552 I HN 0.864 nan 8.210 nan 0.000 0.466 1553 c N 4.758 123.529 118.600 0.286 0.000 4.454 1553 c HA 0.024 4.594 4.570 -0.000 0.000 0.301 1553 c C 0.882 175.021 174.090 0.081 0.000 1.366 1553 c CA 0.722 57.151 56.329 0.166 0.000 2.016 1553 c CB -2.353 40.209 42.510 0.088 0.000 1.253 1553 c HN 1.214 nan 8.230 nan 0.000 0.770 1554 G N -0.523 108.303 108.800 0.042 0.000 2.325 1554 G HA2 0.511 4.471 3.960 -0.000 0.000 0.297 1554 G HA3 0.511 4.471 3.960 -0.000 0.000 0.297 1554 G C -0.888 173.975 174.900 -0.062 0.000 1.448 1554 G CA -0.138 44.949 45.100 -0.022 0.000 0.838 1554 G HN 0.734 nan 8.290 nan 0.000 0.579 1555 E N -0.121 120.035 120.200 -0.073 0.000 2.392 1555 E HA 0.358 4.707 4.350 -0.000 0.000 0.259 1555 E C -0.258 176.323 176.600 -0.032 0.000 1.108 1555 E CA -0.722 55.632 56.400 -0.077 0.000 0.916 1555 E CB 1.161 30.818 29.700 -0.073 0.000 0.989 1555 E HN 0.399 nan 8.360 nan 0.000 0.432 1556 N N 0.905 119.587 118.700 -0.029 0.000 2.399 1556 N HA -0.037 4.703 4.740 -0.000 0.000 0.295 1556 N C 0.496 175.971 175.510 -0.057 0.000 1.048 1556 N CA -0.280 52.760 53.050 -0.017 0.000 0.886 1556 N CB 1.385 39.884 38.487 0.021 0.000 1.185 1556 N HN 0.771 nan 8.380 nan 0.000 0.487 1557 E N 2.181 122.334 120.200 -0.078 0.000 2.338 1557 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 1557 E C 0.030 176.543 176.600 -0.144 0.000 1.007 1557 E CA 1.245 57.586 56.400 -0.099 0.000 0.849 1557 E CB -0.226 29.416 29.700 -0.098 0.000 0.774 1557 E HN 0.549 nan 8.360 nan 0.000 0.506 1558 N N -0.350 118.221 118.700 -0.217 0.000 2.280 1558 N HA 0.127 4.866 4.740 -0.000 0.000 0.192 1558 N C -0.747 174.666 175.510 -0.162 0.000 1.109 1558 N CA -0.040 52.816 53.050 -0.323 0.000 0.855 1558 N CB 0.552 38.522 38.487 -0.862 0.000 0.974 1558 N HN 0.129 nan 8.380 nan 0.000 0.482 1559 c N 0.005 118.554 118.600 -0.085 0.000 2.668 1559 c HA 0.552 5.122 4.570 -0.000 0.000 0.355 1559 c C -2.072 171.998 174.090 -0.034 0.000 1.277 1559 c CA -1.656 54.654 56.329 -0.033 0.000 1.787 1559 c CB 1.555 44.054 42.510 -0.018 0.000 2.233 1559 c HN 0.120 nan 8.230 nan 0.000 0.495 1560 P HA 0.192 nan 4.420 nan 0.000 0.270 1560 P C -2.629 174.652 177.300 -0.032 0.000 1.223 1560 P CA -0.502 62.586 63.100 -0.020 0.000 0.785 1560 P CB -0.349 31.346 31.700 -0.008 0.000 0.923 1561 P HA 0.018 nan 4.420 nan 0.000 0.262 1561 P C 0.950 178.224 177.300 -0.044 0.000 1.182 1561 P CA 1.506 64.584 63.100 -0.035 0.000 0.761 1561 P CB -0.060 31.624 31.700 -0.027 0.000 0.795 1562 G N 1.437 110.203 108.800 -0.057 0.000 2.205 1562 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.261 1562 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.261 1562 G C 0.130 174.965 174.900 -0.109 0.000 0.980 1562 G CA -0.082 44.972 45.100 -0.076 0.000 0.632 1562 G HN 0.536 nan 8.290 nan 0.000 0.533 1563 V N 1.168 121.026 119.914 -0.094 0.000 2.461 1563 V HA 0.578 4.697 4.120 -0.000 0.000 0.275 1563 V C 1.659 177.671 176.094 -0.137 0.000 1.047 1563 V CA 0.716 62.950 62.300 -0.109 0.000 0.955 1563 V CB 1.297 33.084 31.823 -0.061 0.000 0.988 1563 V HN 0.484 nan 8.190 nan 0.000 0.471 1564 G N 3.405 112.061 108.800 -0.241 0.000 2.603 1564 G HA2 0.448 4.408 3.960 -0.000 0.000 0.214 1564 G HA3 0.448 4.408 3.960 -0.000 0.000 0.214 1564 G C 0.394 175.329 174.900 0.059 0.000 1.140 1564 G CA 0.784 45.748 45.100 -0.227 0.000 0.800 1564 G HN 0.978 nan 8.290 nan 0.000 0.533 1565 A N -0.962 121.880 122.820 0.037 0.000 2.547 1565 A HA 0.642 4.962 4.320 -0.000 0.000 0.297 1565 A C -0.685 176.833 177.584 -0.110 0.000 1.056 1565 A CA -0.121 51.912 52.037 -0.006 0.000 0.688 1565 A CB 0.742 19.724 19.000 -0.031 0.000 1.282 1565 A HN 1.135 nan 8.150 nan 0.000 0.400 1566 c N -0.781 117.734 118.600 -0.141 0.000 3.311 1566 c HA 0.842 5.412 4.570 -0.000 0.000 0.325 1566 c C -1.024 172.916 174.090 -0.250 0.000 1.352 1566 c CA -1.270 54.925 56.329 -0.223 0.000 1.308 1566 c CB 0.039 42.524 42.510 -0.042 0.000 1.619 1566 c HN 0.778 nan 8.230 nan 0.000 0.469 1567 F N 1.958 121.841 119.950 -0.111 0.000 2.495 1567 F HA 0.480 5.006 4.527 -0.001 0.000 0.365 1567 F C 1.701 177.496 175.800 -0.009 0.000 1.090 1567 F CA 1.205 59.112 58.000 -0.154 0.000 1.235 1567 F CB 0.752 39.629 39.000 -0.205 0.000 1.119 1567 F HN 0.990 nan 8.300 nan 0.000 0.562 1568 G N 1.621 110.507 108.800 0.143 0.000 2.422 1568 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 1568 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 1568 G C 1.385 176.420 174.900 0.224 0.000 1.146 1568 G CA 0.541 45.750 45.100 0.182 0.000 0.769 1568 G HN 0.587 nan 8.290 nan 0.000 0.547 1569 Q N 0.520 120.422 119.800 0.169 0.000 2.167 1569 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 1569 Q C 2.466 178.535 176.000 0.115 0.000 0.970 1569 Q CA 2.242 58.120 55.803 0.126 0.000 0.855 1569 Q CB -0.163 28.630 28.738 0.092 0.000 0.911 1569 Q HN 0.555 nan 8.270 nan 0.000 0.438 1570 T N -4.706 109.930 114.554 0.137 0.000 2.954 1570 T HA 0.287 4.637 4.350 -0.000 0.000 0.252 1570 T C 0.463 175.235 174.700 0.120 0.000 0.983 1570 T CA 0.054 62.222 62.100 0.113 0.000 0.941 1570 T CB 0.312 69.241 68.868 0.102 0.000 1.141 1570 T HN 0.264 nan 8.240 nan 0.000 0.500 1571 R N 0.195 120.786 120.500 0.152 0.000 3.963 1571 R HA -0.097 4.243 4.340 -0.000 0.000 0.394 1571 R C -0.368 175.988 176.300 0.092 0.000 1.131 1571 R CA 0.581 56.751 56.100 0.117 0.000 1.059 1571 R CB -2.706 27.638 30.300 0.074 0.000 1.614 1571 R HN 0.522 nan 8.270 nan 0.000 0.546 1572 I N 1.843 122.495 120.570 0.137 0.000 2.618 1572 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 1572 I C 1.383 177.526 176.117 0.044 0.000 1.146 1572 I CA 0.427 61.806 61.300 0.131 0.000 1.425 1572 I CB 1.041 39.169 38.000 0.214 0.000 1.383 1572 I HN 0.032 nan 8.210 nan 0.000 0.562 1573 S N 5.409 121.120 115.700 0.019 0.000 2.549 1573 S HA 0.141 4.611 4.470 -0.000 0.000 0.283 1573 S C 0.565 175.100 174.600 -0.109 0.000 1.320 1573 S CA -0.709 57.464 58.200 -0.046 0.000 1.058 1573 S CB 0.652 63.853 63.200 0.001 0.000 0.882 1573 S HN 0.493 nan 8.310 nan 0.000 0.498 1574 V N 1.746 121.532 119.914 -0.213 0.000 3.070 1574 V HA 0.749 4.869 4.120 -0.000 0.000 0.345 1574 V C 0.518 176.607 176.094 -0.009 0.000 1.403 1574 V CA 0.134 62.298 62.300 -0.226 0.000 1.155 1574 V CB -0.480 31.000 31.823 -0.571 0.000 1.140 1574 V HN 1.156 nan 8.190 nan 0.000 0.505 1575 G N 0.245 109.061 108.800 0.027 0.000 2.249 1575 G HA2 0.144 4.104 3.960 -0.000 0.000 0.252 1575 G HA3 0.144 4.104 3.960 -0.000 0.000 0.252 1575 G C -1.050 173.839 174.900 -0.019 0.000 1.697 1575 G CA -1.094 44.056 45.100 0.084 0.000 0.916 1575 G HN 0.239 nan 8.290 nan 0.000 0.725 1576 K N 0.853 121.217 120.400 -0.059 0.000 2.270 1576 K HA 0.617 4.936 4.320 -0.000 0.000 0.276 1576 K C 0.935 177.281 176.600 -0.424 0.000 1.023 1576 K CA 0.184 56.368 56.287 -0.172 0.000 0.955 1576 K CB 1.567 34.011 32.500 -0.093 0.000 0.975 1576 K HN 0.898 nan 8.250 nan 0.000 0.471 1577 A N 2.941 125.415 122.820 -0.576 0.000 2.366 1577 A HA 0.228 4.548 4.320 -0.000 0.000 0.249 1577 A C -0.081 177.254 177.584 -0.416 0.000 1.084 1577 A CA -0.175 51.321 52.037 -0.903 0.000 0.794 1577 A CB -0.059 18.607 19.000 -0.556 0.000 1.034 1577 A HN 0.978 nan 8.150 nan 0.000 0.491 1578 N N -1.252 117.296 118.700 -0.253 0.000 3.046 1578 N HA 0.340 5.080 4.740 -0.000 0.000 0.243 1578 N C -1.225 174.343 175.510 0.097 0.000 1.452 1578 N CA -0.815 52.226 53.050 -0.014 0.000 0.882 1578 N CB 1.021 39.536 38.487 0.046 0.000 1.425 1578 N HN 0.360 nan 8.380 nan 0.000 0.517 1579 K N -0.343 120.100 120.400 0.072 0.000 2.593 1579 K HA 0.282 4.602 4.320 -0.000 0.000 0.208 1579 K C -0.373 176.270 176.600 0.072 0.000 1.051 1579 K CA -0.256 56.077 56.287 0.077 0.000 1.111 1579 K CB 0.518 33.042 32.500 0.040 0.000 0.849 1579 K HN 0.289 nan 8.250 nan 0.000 0.479 1580 R N 1.776 122.330 120.500 0.090 0.000 3.710 1580 R HA 0.104 4.444 4.340 -0.000 0.000 0.201 1580 R C -0.451 175.895 176.300 0.076 0.000 1.641 1580 R CA -0.397 55.748 56.100 0.074 0.000 1.390 1580 R CB -0.239 30.104 30.300 0.072 0.000 1.341 1580 R HN 0.009 nan 8.270 nan 0.000 0.728 1581 L N 2.451 123.710 121.223 0.060 0.000 2.418 1581 L HA 0.127 4.467 4.340 -0.000 0.000 0.274 1581 L C -0.021 176.883 176.870 0.056 0.000 1.135 1581 L CA 0.477 55.344 54.840 0.045 0.000 0.870 1581 L CB 0.275 42.335 42.059 0.001 0.000 1.154 1581 L HN 0.322 nan 8.230 nan 0.000 0.462 1582 R N 4.120 124.654 120.500 0.058 0.000 2.664 1582 R HA 0.326 4.666 4.340 -0.000 0.000 0.286 1582 R C -1.539 174.805 176.300 0.073 0.000 0.967 1582 R CA -0.861 55.283 56.100 0.073 0.000 0.933 1582 R CB 1.710 32.044 30.300 0.057 0.000 1.146 1582 R HN 0.563 nan 8.270 nan 0.000 0.468 1583 Y N 1.900 122.194 120.300 -0.010 0.000 2.342 1583 Y HA 0.419 4.969 4.550 -0.001 0.000 0.338 1583 Y C -1.057 174.832 175.900 -0.018 0.000 0.965 1583 Y CA -0.600 57.477 58.100 -0.039 0.000 1.159 1583 Y CB 1.303 39.764 38.460 0.002 0.000 1.157 1583 Y HN 0.285 nan 8.280 nan 0.000 0.486 1584 V N 6.885 126.516 119.914 -0.472 0.000 2.462 1584 V HA 0.334 4.453 4.120 -0.000 0.000 0.288 1584 V C -0.976 174.880 176.094 -0.396 0.000 1.020 1584 V CA -0.626 61.502 62.300 -0.287 0.000 0.857 1584 V CB 0.934 32.682 31.823 -0.126 0.000 1.013 1584 V HN 0.944 nan 8.190 nan 0.000 0.431 1585 D N 5.679 125.905 120.400 -0.291 0.000 2.735 1585 D HA -0.219 4.421 4.640 -0.000 0.000 0.235 1585 D C 0.909 177.043 176.300 -0.277 0.000 1.175 1585 D CA 1.546 55.436 54.000 -0.184 0.000 0.683 1585 D CB -0.408 40.334 40.800 -0.096 0.000 1.008 1585 D HN 1.049 nan 8.370 nan 0.000 0.416 1586 Q N -3.881 115.631 119.800 -0.480 0.000 2.324 1586 Q HA -0.254 4.086 4.340 -0.000 0.000 0.200 1586 Q C -0.129 175.609 176.000 -0.437 0.000 0.645 1586 Q CA 1.342 56.958 55.803 -0.311 0.000 1.377 1586 Q CB -0.879 27.824 28.738 -0.059 0.000 1.486 1586 Q HN 0.392 nan 8.270 nan 0.000 0.796 1587 V N 1.480 121.058 119.914 -0.559 0.000 2.581 1587 V HA 0.501 4.621 4.120 -0.000 0.000 0.303 1587 V C 0.211 176.047 176.094 -0.430 0.000 1.041 1587 V CA -0.675 61.397 62.300 -0.381 0.000 0.907 1587 V CB 1.757 33.440 31.823 -0.233 0.000 0.994 1587 V HN 0.131 nan 8.190 nan 0.000 0.442 1588 L N 4.122 125.193 121.223 -0.253 0.000 2.309 1588 L HA 0.698 5.038 4.340 -0.000 0.000 0.282 1588 L C -0.314 176.598 176.870 0.071 0.000 1.036 1588 L CA -0.256 54.499 54.840 -0.143 0.000 0.806 1588 L CB 1.444 43.385 42.059 -0.198 0.000 1.220 1588 L HN 0.688 nan 8.230 nan 0.000 0.429 1589 Q N 2.887 122.725 119.800 0.064 0.000 2.345 1589 Q HA 0.648 4.988 4.340 -0.000 0.000 0.275 1589 Q C -1.950 174.102 176.000 0.088 0.000 1.063 1589 Q CA -0.626 55.230 55.803 0.089 0.000 0.819 1589 Q CB 2.776 31.521 28.738 0.012 0.000 1.356 1589 Q HN 0.585 nan 8.270 nan 0.000 0.418 1590 L N 2.555 123.816 121.223 0.064 0.000 2.354 1590 L HA 0.728 5.068 4.340 -0.000 0.000 0.269 1590 L C -1.067 175.748 176.870 -0.093 0.000 1.005 1590 L CA -1.110 53.734 54.840 0.006 0.000 0.819 1590 L CB 2.351 44.390 42.059 -0.033 0.000 1.311 1590 L HN 0.411 nan 8.230 nan 0.000 0.423 1591 V N 2.248 122.152 119.914 -0.016 0.000 2.419 1591 V HA 0.316 4.436 4.120 -0.000 0.000 0.287 1591 V C -1.108 175.078 176.094 0.155 0.000 1.017 1591 V CA -0.646 61.650 62.300 -0.007 0.000 0.844 1591 V CB 1.238 33.073 31.823 0.021 0.000 1.011 1591 V HN 0.361 nan 8.190 nan 0.000 0.429 1592 Y N 4.832 125.125 120.300 -0.011 0.000 2.383 1592 Y HA 0.524 5.075 4.550 0.001 0.000 0.344 1592 Y C 0.632 176.526 175.900 -0.010 0.000 0.986 1592 Y CA -1.338 56.755 58.100 -0.013 0.000 1.175 1592 Y CB 0.931 39.372 38.460 -0.031 0.000 1.152 1592 Y HN 0.681 nan 8.280 nan 0.000 0.511 1593 K N 0.470 120.959 120.400 0.148 0.000 2.354 1593 K HA 0.509 4.828 4.320 -0.000 0.000 0.238 1593 K C -0.665 175.972 176.600 0.062 0.000 1.068 1593 K CA -0.765 55.573 56.287 0.085 0.000 0.925 1593 K CB 1.078 33.614 32.500 0.059 0.000 1.286 1593 K HN 0.355 nan 8.250 nan 0.000 0.500 1594 D N -0.427 120.003 120.400 0.050 0.000 2.746 1594 D HA -0.127 4.513 4.640 -0.000 0.000 0.236 1594 D C 0.340 176.671 176.300 0.052 0.000 1.129 1594 D CA 1.334 55.358 54.000 0.040 0.000 0.691 1594 D CB -1.592 39.222 40.800 0.023 0.000 1.077 1594 D HN 0.800 nan 8.370 nan 0.000 0.432 1595 G N -0.010 108.841 108.800 0.086 0.000 2.516 1595 G HA2 0.443 4.403 3.960 -0.000 0.000 0.276 1595 G HA3 0.443 4.403 3.960 -0.000 0.000 0.276 1595 G C 0.570 175.552 174.900 0.136 0.000 1.390 1595 G CA 0.261 45.430 45.100 0.115 0.000 1.050 1595 G HN 0.348 nan 8.290 nan 0.000 0.519 1596 S N -0.256 115.565 115.700 0.201 0.000 2.600 1596 S HA 0.370 4.840 4.470 -0.000 0.000 0.265 1596 S C -2.622 172.093 174.600 0.192 0.000 1.325 1596 S CA -0.940 57.379 58.200 0.198 0.000 1.002 1596 S CB 1.105 64.443 63.200 0.231 0.000 0.921 1596 S HN 0.293 nan 8.310 nan 0.000 0.554 1597 P HA 0.102 nan 4.420 nan 0.000 0.265 1597 P C -0.305 176.967 177.300 -0.047 0.000 1.193 1597 P CA -0.377 62.739 63.100 0.027 0.000 0.765 1597 P CB 0.084 31.803 31.700 0.032 0.000 0.823 1598 c N 7.680 126.170 118.600 -0.183 0.000 2.627 1598 c HA 0.172 4.741 4.570 -0.000 0.000 0.404 1598 c C -0.542 173.450 174.090 -0.163 0.000 1.340 1598 c CA -1.335 54.785 56.329 -0.349 0.000 1.758 1598 c CB -0.659 41.663 42.510 -0.312 0.000 2.501 1598 c HN 0.560 nan 8.230 nan 0.000 0.588 1599 P HA -0.038 nan 4.420 nan 0.000 0.231 1599 P C 0.905 178.187 177.300 -0.030 0.000 1.168 1599 P CA 1.069 64.154 63.100 -0.025 0.000 0.779 1599 P CB 0.056 31.778 31.700 0.037 0.000 0.844 1600 S N -1.579 114.086 115.700 -0.057 0.000 2.556 1600 S HA 0.223 4.692 4.470 -0.000 0.000 0.216 1600 S C 0.565 175.142 174.600 -0.038 0.000 0.970 1600 S CA -0.276 57.904 58.200 -0.033 0.000 0.912 1600 S CB -0.167 63.023 63.200 -0.017 0.000 0.790 1600 S HN 0.111 nan 8.310 nan 0.000 0.504 1601 K N 1.260 121.627 120.400 -0.055 0.000 2.582 1601 K HA 0.275 4.595 4.320 -0.000 0.000 0.259 1601 K C -1.337 175.237 176.600 -0.045 0.000 0.973 1601 K CA -0.139 56.123 56.287 -0.043 0.000 0.880 1601 K CB 1.335 33.809 32.500 -0.042 0.000 1.310 1601 K HN 0.084 nan 8.250 nan 0.000 0.443 1602 S N 1.525 117.208 115.700 -0.028 0.000 2.558 1602 S HA 0.273 4.743 4.470 -0.000 0.000 0.291 1602 S C 1.289 175.875 174.600 -0.023 0.000 1.306 1602 S CA 1.077 59.263 58.200 -0.023 0.000 1.056 1602 S CB 0.879 64.071 63.200 -0.013 0.000 0.836 1602 S HN 1.030 nan 8.310 nan 0.000 0.504 1603 G N 1.449 110.236 108.800 -0.021 0.000 2.267 1603 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 1603 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 1603 G C 0.046 174.932 174.900 -0.024 0.000 0.998 1603 G CA 0.185 45.275 45.100 -0.017 0.000 0.620 1603 G HN 0.567 nan 8.290 nan 0.000 0.529 1604 L N 0.877 122.075 121.223 -0.042 0.000 2.399 1604 L HA 0.712 5.051 4.340 -0.000 0.000 0.265 1604 L C 0.423 177.247 176.870 -0.076 0.000 1.089 1604 L CA -0.615 54.191 54.840 -0.056 0.000 0.802 1604 L CB 1.723 43.738 42.059 -0.072 0.000 1.180 1604 L HN 0.151 nan 8.230 nan 0.000 0.454 1605 S N -0.882 114.780 115.700 -0.062 0.000 2.566 1605 S HA 0.508 4.977 4.470 -0.000 0.000 0.298 1605 S C -0.885 173.693 174.600 -0.037 0.000 1.083 1605 S CA -0.578 57.598 58.200 -0.039 0.000 0.978 1605 S CB 1.368 64.580 63.200 0.020 0.000 1.073 1605 S HN 0.230 nan 8.310 nan 0.000 0.491 1606 Y N 2.371 122.686 120.300 0.026 0.000 2.480 1606 Y HA 0.260 4.809 4.550 -0.001 0.000 0.338 1606 Y C 0.899 176.797 175.900 -0.004 0.000 1.220 1606 Y CA 0.476 58.585 58.100 0.015 0.000 1.430 1606 Y CB 0.626 39.099 38.460 0.022 0.000 1.311 1606 Y HN 0.530 nan 8.280 nan 0.000 0.575 1607 K N -0.052 120.451 120.400 0.171 0.000 2.508 1607 K HA 0.768 5.088 4.320 -0.000 0.000 0.260 1607 K C -1.594 175.021 176.600 0.025 0.000 0.949 1607 K CA -0.960 55.372 56.287 0.075 0.000 0.834 1607 K CB 2.027 34.535 32.500 0.014 0.000 1.365 1607 K HN 0.378 nan 8.250 nan 0.000 0.437 1608 S N 1.229 116.940 115.700 0.019 0.000 2.561 1608 S HA 0.398 4.868 4.470 -0.000 0.000 0.303 1608 S C -0.965 173.570 174.600 -0.108 0.000 1.110 1608 S CA -0.804 57.395 58.200 -0.001 0.000 1.034 1608 S CB 1.656 64.887 63.200 0.051 0.000 1.010 1608 S HN 0.396 nan 8.310 nan 0.000 0.482 1609 V N 4.842 124.673 119.914 -0.138 0.000 2.370 1609 V HA 0.485 4.605 4.120 -0.000 0.000 0.283 1609 V C -0.436 175.648 176.094 -0.016 0.000 1.023 1609 V CA -0.466 61.759 62.300 -0.126 0.000 0.857 1609 V CB 0.961 32.676 31.823 -0.180 0.000 0.985 1609 V HN 0.774 nan 8.190 nan 0.000 0.443 1610 I N 3.937 124.421 120.570 -0.143 0.000 2.382 1610 I HA 0.412 4.581 4.170 -0.000 0.000 0.286 1610 I C 0.004 175.956 176.117 -0.276 0.000 1.002 1610 I CA 0.009 61.164 61.300 -0.242 0.000 1.135 1610 I CB 1.714 39.456 38.000 -0.430 0.000 1.288 1610 I HN 0.495 nan 8.210 nan 0.000 0.448 1611 S N 6.173 121.706 115.700 -0.278 0.000 2.456 1611 S HA 0.577 5.047 4.470 -0.000 0.000 0.316 1611 S C -0.600 173.772 174.600 -0.379 0.000 1.089 1611 S CA -0.484 57.581 58.200 -0.225 0.000 1.101 1611 S CB 0.644 63.785 63.200 -0.098 0.000 0.995 1611 S HN 0.253 nan 8.310 nan 0.000 0.468 1612 F N 2.129 121.995 119.950 -0.141 0.000 2.404 1612 F HA 0.517 5.044 4.527 -0.001 0.000 0.354 1612 F C 0.167 175.827 175.800 -0.233 0.000 1.122 1612 F CA -0.739 57.148 58.000 -0.188 0.000 1.080 1612 F CB 1.000 39.853 39.000 -0.245 0.000 1.131 1612 F HN 0.179 nan 8.300 nan 0.000 0.471 1613 V N 2.688 122.525 119.914 -0.129 0.000 2.628 1613 V HA 0.255 4.375 4.120 -0.000 0.000 0.306 1613 V C -0.246 175.838 176.094 -0.016 0.000 1.045 1613 V CA -1.325 60.885 62.300 -0.150 0.000 0.905 1613 V CB 2.000 33.624 31.823 -0.332 0.000 0.997 1613 V HN 0.970 nan 8.190 nan 0.000 0.436 1614 c N 5.020 123.641 118.600 0.035 0.000 2.634 1614 c HA 0.452 5.022 4.570 -0.000 0.000 0.418 1614 c C 0.503 174.684 174.090 0.153 0.000 1.373 1614 c CA -0.032 56.351 56.329 0.090 0.000 1.756 1614 c CB -0.459 42.101 42.510 0.084 0.000 2.589 1614 c HN 0.921 nan 8.230 nan 0.000 0.602 1615 R N 6.275 126.865 120.500 0.149 0.000 2.358 1615 R HA 0.384 4.723 4.340 -0.000 0.000 0.309 1615 R C -1.820 174.544 176.300 0.106 0.000 1.026 1615 R CA -1.733 54.461 56.100 0.157 0.000 0.909 1615 R CB 0.830 31.245 30.300 0.192 0.000 1.153 1615 R HN 0.504 nan 8.270 nan 0.000 0.515 1616 P HA -0.199 nan 4.420 nan 0.000 0.218 1616 P C -0.745 176.592 177.300 0.062 0.000 1.150 1616 P CA 1.299 64.437 63.100 0.064 0.000 0.841 1616 P CB 0.223 31.952 31.700 0.050 0.000 0.784 1623 R N 1.673 121.983 120.500 -0.315 0.000 2.854 1623 R HA 0.621 4.960 4.340 -0.000 0.000 0.271 1623 R C -3.048 172.596 176.300 -1.093 0.000 0.994 1623 R CA -1.661 54.000 56.100 -0.731 0.000 0.945 1623 R CB 0.660 30.776 30.300 -0.307 0.000 1.194 1623 R HN -0.153 nan 8.270 nan 0.000 0.476 1624 P HA 0.091 nan 4.420 nan 0.000 0.272 1624 P C -0.883 176.242 177.300 -0.293 0.000 1.230 1624 P CA -0.103 62.492 63.100 -0.842 0.000 0.788 1624 P CB 0.776 32.069 31.700 -0.678 0.000 0.949 1625 M N 1.630 121.185 119.600 -0.076 0.000 2.321 1625 M HA 0.263 4.743 4.480 -0.000 0.000 0.315 1625 M C -0.410 175.930 176.300 0.066 0.000 1.052 1625 M CA -1.128 54.178 55.300 0.010 0.000 0.936 1625 M CB 2.102 34.697 32.600 -0.008 0.000 1.639 1625 M HN 0.150 nan 8.290 nan 0.000 0.433 1626 L N 5.715 126.923 121.223 -0.024 0.000 2.342 1626 L HA 0.302 4.642 4.340 -0.000 0.000 0.285 1626 L C 0.497 177.253 176.870 -0.190 0.000 1.095 1626 L CA 0.440 55.051 54.840 -0.382 0.000 0.843 1626 L CB 0.042 41.881 42.059 -0.367 0.000 1.201 1626 L HN 0.825 nan 8.230 nan 0.000 0.445 1627 I N 0.798 121.275 120.570 -0.156 0.000 3.228 1627 I HA 0.306 4.475 4.170 -0.000 0.000 0.279 1627 I C 0.621 176.709 176.117 -0.048 0.000 1.221 1627 I CA 0.133 61.393 61.300 -0.066 0.000 1.458 1627 I CB 0.128 38.110 38.000 -0.029 0.000 1.105 1627 I HN 0.596 nan 8.210 nan 0.000 0.445 1628 S N 1.161 116.841 115.700 -0.033 0.000 2.548 1628 S HA 0.510 4.980 4.470 -0.000 0.000 0.278 1628 S C -1.762 172.902 174.600 0.107 0.000 1.150 1628 S CA -0.645 57.579 58.200 0.040 0.000 0.907 1628 S CB 1.814 65.032 63.200 0.031 0.000 1.108 1628 S HN 0.213 nan 8.310 nan 0.000 0.459 1629 L N 4.540 125.827 121.223 0.107 0.000 2.324 1629 L HA 0.544 4.884 4.340 -0.000 0.000 0.274 1629 L C -0.690 176.276 176.870 0.160 0.000 1.012 1629 L CA -0.256 54.665 54.840 0.136 0.000 0.859 1629 L CB 1.086 43.241 42.059 0.159 0.000 1.224 1629 L HN 0.852 nan 8.230 nan 0.000 0.429 1630 D N 4.125 124.648 120.400 0.206 0.000 2.352 1630 D HA 0.068 4.708 4.640 -0.000 0.000 0.245 1630 D C 0.782 177.152 176.300 0.116 0.000 1.224 1630 D CA 0.011 54.115 54.000 0.174 0.000 0.879 1630 D CB 1.075 42.032 40.800 0.262 0.000 1.057 1630 D HN 0.547 nan 8.370 nan 0.000 0.491 1631 K N 2.344 122.796 120.400 0.087 0.000 2.366 1631 K HA -0.053 4.266 4.320 -0.000 0.000 0.198 1631 K C 1.499 178.113 176.600 0.023 0.000 1.044 1631 K CA 0.418 56.739 56.287 0.057 0.000 0.973 1631 K CB 0.473 33.004 32.500 0.053 0.000 0.767 1631 K HN 0.410 nan 8.250 nan 0.000 0.475 1632 Q N -0.329 119.490 119.800 0.032 0.000 2.331 1632 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 1632 Q C 1.613 177.618 176.000 0.010 0.000 0.944 1632 Q CA 1.143 56.956 55.803 0.017 0.000 0.892 1632 Q CB 0.395 29.147 28.738 0.024 0.000 0.983 1632 Q HN 0.159 nan 8.270 nan 0.000 0.482 1633 T N -1.511 113.057 114.554 0.023 0.000 3.043 1633 T HA 0.070 4.420 4.350 -0.000 0.000 0.272 1633 T C 0.290 174.978 174.700 -0.019 0.000 0.990 1633 T CA -0.129 61.978 62.100 0.012 0.000 0.897 1633 T CB -0.230 68.668 68.868 0.050 0.000 1.111 1633 T HN 0.267 nan 8.240 nan 0.000 0.529 1634 c N 3.308 121.891 118.600 -0.029 0.000 3.899 1634 c HA -0.115 4.454 4.570 -0.000 0.000 0.297 1634 c C 0.411 174.520 174.090 0.031 0.000 1.371 1634 c CA 0.706 56.991 56.329 -0.073 0.000 2.088 1634 c CB -2.778 39.527 42.510 -0.342 0.000 1.346 1634 c HN 0.659 nan 8.230 nan 0.000 0.658 1635 T N 2.030 116.601 114.554 0.028 0.000 2.792 1635 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 1635 T C -0.303 174.291 174.700 -0.176 0.000 0.990 1635 T CA -0.511 61.512 62.100 -0.129 0.000 0.960 1635 T CB 1.334 70.012 68.868 -0.318 0.000 0.939 1635 T HN 0.161 nan 8.240 nan 0.000 0.439 1636 L N 3.632 124.730 121.223 -0.208 0.000 2.272 1636 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 1636 L C -0.716 175.905 176.870 -0.415 0.000 1.032 1636 L CA -0.214 54.483 54.840 -0.237 0.000 0.810 1636 L CB 0.276 42.238 42.059 -0.162 0.000 1.205 1636 L HN 0.571 nan 8.230 nan 0.000 0.422 1637 F N 3.741 123.550 119.950 -0.236 0.000 2.404 1637 F HA 0.545 5.072 4.527 0.000 0.000 0.354 1637 F C -0.183 175.429 175.800 -0.313 0.000 1.122 1637 F CA -0.268 57.638 58.000 -0.156 0.000 1.080 1637 F CB 0.757 39.696 39.000 -0.102 0.000 1.131 1637 F HN 0.172 nan 8.300 nan 0.000 0.471 1638 F N 1.063 121.022 119.950 0.016 0.000 2.522 1638 F HA 0.644 5.171 4.527 -0.000 0.000 0.324 1638 F C 0.072 175.810 175.800 -0.103 0.000 1.077 1638 F CA -0.886 57.074 58.000 -0.067 0.000 0.944 1638 F CB 2.151 41.058 39.000 -0.155 0.000 1.175 1638 F HN 0.351 nan 8.300 nan 0.000 0.468 1639 S N 1.073 116.822 115.700 0.082 0.000 2.542 1639 S HA 0.644 5.114 4.470 -0.000 0.000 0.293 1639 S C -1.914 172.673 174.600 -0.022 0.000 1.089 1639 S CA -0.634 57.546 58.200 -0.032 0.000 0.961 1639 S CB 2.064 65.265 63.200 0.002 0.000 1.062 1639 S HN 0.694 nan 8.310 nan 0.000 0.483 1640 W N 3.908 124.994 121.300 -0.357 0.000 2.664 1640 W HA 0.330 4.990 4.660 -0.001 0.000 0.314 1640 W C -1.409 174.982 176.519 -0.214 0.000 1.010 1640 W CA -0.811 56.377 57.345 -0.262 0.000 1.306 1640 W CB 0.482 29.692 29.460 -0.415 0.000 1.254 1640 W HN 0.843 nan 8.180 nan 0.000 0.404 1641 H N 3.750 123.041 119.070 0.368 0.000 2.864 1641 H HA 0.294 4.849 4.556 -0.000 0.000 0.281 1641 H C 0.214 175.715 175.328 0.288 0.000 1.093 1641 H CA 0.665 56.856 56.048 0.238 0.000 1.453 1641 H CB 1.386 31.232 29.762 0.139 0.000 1.462 1641 H HN 0.128 nan 8.280 nan 0.000 0.480 1642 T N 3.151 117.835 114.554 0.217 0.000 2.916 1642 T HA 0.217 4.566 4.350 -0.000 0.000 0.305 1642 T C -2.111 172.640 174.700 0.084 0.000 1.119 1642 T CA -2.038 60.135 62.100 0.123 0.000 1.008 1642 T CB 1.772 70.581 68.868 -0.099 0.000 1.129 1642 T HN 0.172 nan 8.240 nan 0.000 0.480 1643 P HA 0.140 nan 4.420 nan 0.000 0.226 1643 P C 1.504 178.849 177.300 0.076 0.000 1.153 1643 P CA 0.544 63.692 63.100 0.080 0.000 0.777 1643 P CB 0.053 31.797 31.700 0.074 0.000 0.794 1644 L N -1.362 119.880 121.223 0.031 0.000 2.353 1644 L HA -0.087 4.253 4.340 -0.000 0.000 0.220 1644 L C 1.907 178.853 176.870 0.128 0.000 1.133 1644 L CA 1.028 55.885 54.840 0.029 0.000 0.798 1644 L CB -0.652 41.345 42.059 -0.104 0.000 0.922 1644 L HN -0.017 nan 8.230 nan 0.000 0.445 1645 A N -1.711 121.165 122.820 0.093 0.000 2.423 1645 A HA 0.156 4.476 4.320 -0.000 0.000 0.246 1645 A C 0.604 178.323 177.584 0.225 0.000 1.278 1645 A CA -0.400 51.687 52.037 0.082 0.000 0.903 1645 A CB -0.441 18.523 19.000 -0.061 0.000 0.997 1645 A HN 0.345 nan 8.150 nan 0.000 0.510 1646 c N 1.076 119.824 118.600 0.247 0.000 2.463 1646 c HA 0.549 5.119 4.570 -0.000 0.000 0.380 1646 c C 0.766 174.945 174.090 0.147 0.000 1.264 1646 c CA -0.553 55.887 56.329 0.186 0.000 2.161 1646 c CB -0.273 42.302 42.510 0.109 0.000 2.515 1646 c HN 0.814 nan 8.230 nan 0.000 0.565 1647 E N 0.000 120.224 120.200 0.039 0.000 2.725 1647 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1647 E CA 0.000 56.268 56.400 -0.220 0.000 0.976 1647 E CB 0.000 29.570 29.700 -0.217 0.000 0.812 1647 E HN 0.000 nan 8.360 nan 0.000 0.440