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 1uzk_1_A DATA FIRST_RESID 1486 DATA SEQUENCE TDVNEcLDPT TcISGNcVNT PGSYIcDcPP DFELNPTRVG cVDTRSGNcY DATA SEQUENCE LDIXXXXXXX XXXcSNEIGV GVSKAScccS LGKAWGTPcE XcPAVNTSEY DATA SEQUENCE KILcPGGEGF RPNPITVILE DIDEcQELPG LcQGGKcINT FGSFQcRcPT DATA SEQUENCE GYYLNEDTRV cD 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 1486 T HA 0.000 nan 4.350 nan 0.000 0.228 1486 T C 0.000 174.706 174.700 0.009 0.000 1.109 1486 T CA 0.000 62.106 62.100 0.009 0.000 1.349 1486 T CB 0.000 68.872 68.868 0.007 0.000 0.612 1487 D N 1.574 121.979 120.400 0.008 0.000 2.349 1487 D HA 0.269 4.907 4.640 -0.004 0.000 0.224 1487 D C 0.272 176.577 176.300 0.008 0.000 1.029 1487 D CA 0.439 54.442 54.000 0.006 0.000 0.879 1487 D CB 0.354 41.156 40.800 0.004 0.000 0.906 1487 D HN 0.465 nan 8.370 nan 0.000 0.528 1488 V N 1.419 121.341 119.914 0.012 0.000 2.385 1488 V HA 0.151 4.269 4.120 -0.004 0.000 0.269 1488 V C 0.178 176.282 176.094 0.018 0.000 1.043 1488 V CA -0.664 61.645 62.300 0.014 0.000 0.906 1488 V CB 1.021 32.857 31.823 0.022 0.000 0.995 1488 V HN 0.036 nan 8.190 nan 0.000 0.467 1489 N N 3.052 121.756 118.700 0.006 0.000 2.621 1489 N HA 0.251 4.988 4.740 -0.004 0.000 0.237 1489 N C 0.714 176.211 175.510 -0.021 0.000 0.997 1489 N CA -0.499 52.553 53.050 0.002 0.000 0.918 1489 N CB 0.976 39.460 38.487 -0.005 0.000 1.122 1489 N HN 0.619 nan 8.380 nan 0.000 0.510 1490 E N 1.088 121.276 120.200 -0.020 0.000 2.333 1490 E HA -0.118 4.229 4.350 -0.004 0.000 0.198 1490 E C 1.120 177.602 176.600 -0.197 0.000 1.007 1490 E CA 0.859 57.195 56.400 -0.107 0.000 0.845 1490 E CB 0.050 29.673 29.700 -0.128 0.000 0.766 1490 E HN 0.649 nan 8.360 nan 0.000 0.507 1491 c N 0.270 118.785 118.600 -0.143 0.000 2.472 1491 c HA 0.017 4.584 4.570 -0.004 0.000 0.278 1491 c C 2.067 176.094 174.090 -0.104 0.000 1.447 1491 c CA 0.154 56.397 56.329 -0.144 0.000 1.773 1491 c CB -1.010 41.452 42.510 -0.080 0.000 1.793 1491 c HN 0.420 nan 8.230 nan 0.000 0.544 1492 L N 0.341 121.516 121.223 -0.080 0.000 2.395 1492 L HA 0.036 4.374 4.340 -0.004 0.000 0.218 1492 L C 0.818 177.645 176.870 -0.070 0.000 1.130 1492 L CA 0.628 55.431 54.840 -0.061 0.000 0.826 1492 L CB -0.559 41.475 42.059 -0.041 0.000 0.941 1492 L HN 0.288 nan 8.230 nan 0.000 0.451 1493 D N 1.077 121.420 120.400 -0.095 0.000 2.348 1493 D HA 0.080 4.718 4.640 -0.004 0.000 0.253 1493 D C -1.572 174.668 176.300 -0.100 0.000 1.161 1493 D CA -2.135 51.810 54.000 -0.091 0.000 0.876 1493 D CB 1.650 42.387 40.800 -0.105 0.000 1.160 1493 D HN -0.127 nan 8.370 nan 0.000 0.459 1494 P HA -0.087 nan 4.420 nan 0.000 0.223 1494 P C 1.139 178.393 177.300 -0.077 0.000 1.151 1494 P CA 1.039 64.097 63.100 -0.070 0.000 0.787 1494 P CB -0.148 31.522 31.700 -0.051 0.000 0.788 1495 T N -4.561 109.948 114.554 -0.076 0.000 3.051 1495 T HA -0.024 4.324 4.350 -0.004 0.000 0.269 1495 T C 0.808 175.449 174.700 -0.098 0.000 1.127 1495 T CA 0.620 62.678 62.100 -0.069 0.000 1.107 1495 T CB -1.469 67.370 68.868 -0.050 0.000 0.898 1495 T HN -0.007 nan 8.240 nan 0.000 0.517 1496 T N 2.289 116.748 114.554 -0.159 0.000 2.814 1496 T HA 0.344 4.692 4.350 -0.004 0.000 0.297 1496 T C 0.237 174.823 174.700 -0.191 0.000 0.956 1496 T CA -0.233 61.707 62.100 -0.267 0.000 1.123 1496 T CB -0.184 68.394 68.868 -0.483 0.000 0.902 1496 T HN 0.609 nan 8.240 nan 0.000 0.528 1497 c N 3.844 122.377 118.600 -0.112 0.000 3.443 1497 c HA -0.143 4.424 4.570 -0.004 0.000 0.300 1497 c C 0.678 174.741 174.090 -0.046 0.000 1.072 1497 c CA -0.942 55.372 56.329 -0.026 0.000 2.449 1497 c CB -2.542 39.949 42.510 -0.032 0.000 1.474 1497 c HN 0.821 nan 8.230 nan 0.000 0.523 1498 I N 2.771 123.325 120.570 -0.028 0.000 2.598 1498 I HA 0.166 4.334 4.170 -0.004 0.000 0.284 1498 I C 1.400 177.471 176.117 -0.075 0.000 1.140 1498 I CA 1.239 62.511 61.300 -0.047 0.000 1.420 1498 I CB 0.629 38.615 38.000 -0.025 0.000 1.387 1498 I HN 0.777 nan 8.210 nan 0.000 0.553 1499 S N 2.932 118.560 115.700 -0.120 0.000 3.445 1499 S HA -0.161 4.306 4.470 -0.004 0.000 0.319 1499 S C 0.255 174.698 174.600 -0.263 0.000 1.209 1499 S CA 0.803 58.870 58.200 -0.222 0.000 0.934 1499 S CB -1.533 61.510 63.200 -0.261 0.000 0.999 1499 S HN 1.084 nan 8.310 nan 0.000 0.582 1500 G N 0.108 108.816 108.800 -0.153 0.000 2.798 1500 G HA2 0.664 4.622 3.960 -0.004 0.000 0.286 1500 G HA3 0.664 4.622 3.960 -0.004 0.000 0.286 1500 G C -1.153 173.698 174.900 -0.082 0.000 1.389 1500 G CA -0.908 44.121 45.100 -0.118 0.000 0.894 1500 G HN 0.223 nan 8.290 nan 0.000 0.488 1501 N N -0.725 117.944 118.700 -0.053 0.000 2.444 1501 N HA 0.382 5.120 4.740 -0.004 0.000 0.262 1501 N C -0.516 174.989 175.510 -0.007 0.000 0.974 1501 N CA -0.313 52.716 53.050 -0.036 0.000 0.933 1501 N CB 1.775 40.244 38.487 -0.031 0.000 1.137 1501 N HN 0.558 nan 8.380 nan 0.000 0.498 1502 c N 3.378 121.968 118.600 -0.017 0.000 2.601 1502 c HA 0.496 5.064 4.570 -0.004 0.000 0.409 1502 c C -0.093 174.012 174.090 0.025 0.000 1.293 1502 c CA -0.197 56.137 56.329 0.008 0.000 2.101 1502 c CB -0.689 41.775 42.510 -0.076 0.000 2.639 1502 c HN 0.458 nan 8.230 nan 0.000 0.592 1503 V N 6.881 126.837 119.914 0.070 0.000 2.443 1503 V HA 0.305 4.422 4.120 -0.004 0.000 0.293 1503 V C -0.041 176.106 176.094 0.088 0.000 1.021 1503 V CA -0.525 61.809 62.300 0.057 0.000 0.848 1503 V CB 1.503 33.353 31.823 0.045 0.000 0.998 1503 V HN 0.917 nan 8.190 nan 0.000 0.424 1504 N N 3.353 122.091 118.700 0.063 0.000 2.518 1504 N HA 0.434 5.172 4.740 -0.004 0.000 0.266 1504 N C -0.037 175.512 175.510 0.066 0.000 1.196 1504 N CA 0.291 53.389 53.050 0.080 0.000 0.947 1504 N CB 1.105 39.619 38.487 0.044 0.000 1.098 1504 N HN 0.922 nan 8.380 nan 0.000 0.450 1505 T N 0.219 114.817 114.554 0.073 0.000 2.901 1505 T HA 0.483 4.830 4.350 -0.004 0.000 0.293 1505 T C -1.991 172.730 174.700 0.035 0.000 1.084 1505 T CA -1.631 60.493 62.100 0.039 0.000 1.008 1505 T CB 1.596 70.477 68.868 0.021 0.000 1.170 1505 T HN 0.176 nan 8.240 nan 0.000 0.509 1506 P HA 0.008 nan 4.420 nan 0.000 0.213 1506 P C 1.434 178.746 177.300 0.021 0.000 1.176 1506 P CA 1.609 64.720 63.100 0.018 0.000 0.919 1506 P CB -0.265 31.441 31.700 0.009 0.000 0.791 1507 G N -2.975 105.833 108.800 0.013 0.000 3.233 1507 G HA2 0.288 4.246 3.960 -0.004 0.000 0.234 1507 G HA3 0.288 4.246 3.960 -0.004 0.000 0.234 1507 G C 0.452 175.365 174.900 0.021 0.000 1.137 1507 G CA 0.377 45.486 45.100 0.014 0.000 0.763 1507 G HN 0.376 nan 8.290 nan 0.000 0.549 1508 S N -1.133 114.585 115.700 0.030 0.000 3.813 1508 S HA 0.696 5.164 4.470 -0.004 0.000 0.309 1508 S C -1.864 172.816 174.600 0.134 0.000 1.136 1508 S CA -0.383 57.830 58.200 0.022 0.000 1.190 1508 S CB 0.330 63.460 63.200 -0.116 0.000 1.582 1508 S HN 0.789 nan 8.310 nan 0.000 0.647 1509 Y N -0.583 119.714 120.300 -0.005 0.000 2.662 1509 Y HA 0.768 5.316 4.550 -0.004 0.000 0.334 1509 Y C -1.723 174.173 175.900 -0.006 0.000 1.185 1509 Y CA -1.152 56.944 58.100 -0.006 0.000 1.074 1509 Y CB 0.307 38.762 38.460 -0.008 0.000 1.330 1509 Y HN 0.566 nan 8.280 nan 0.000 0.458 1510 I N 1.862 122.522 120.570 0.149 0.000 2.562 1510 I HA 0.571 4.739 4.170 -0.004 0.000 0.301 1510 I C -0.937 175.293 176.117 0.189 0.000 1.003 1510 I CA -0.773 60.571 61.300 0.074 0.000 1.127 1510 I CB 1.851 39.872 38.000 0.035 0.000 1.304 1510 I HN 0.792 nan 8.210 nan 0.000 0.446 1511 c N 3.642 122.321 118.600 0.131 0.000 2.301 1511 c HA 0.378 4.946 4.570 -0.004 0.000 0.323 1511 c C -0.552 173.571 174.090 0.055 0.000 1.265 1511 c CA -0.830 55.569 56.329 0.118 0.000 1.503 1511 c CB 0.179 42.769 42.510 0.133 0.000 2.195 1511 c HN 0.558 nan 8.230 nan 0.000 0.477 1512 D N 1.800 122.221 120.400 0.036 0.000 2.225 1512 D HA 0.312 4.950 4.640 -0.004 0.000 0.248 1512 D C -0.423 175.880 176.300 0.004 0.000 1.096 1512 D CA 0.100 54.113 54.000 0.021 0.000 0.863 1512 D CB 1.375 42.184 40.800 0.015 0.000 1.156 1512 D HN 0.506 nan 8.370 nan 0.000 0.450 1513 c N 3.747 122.357 118.600 0.017 0.000 2.341 1513 c HA 0.457 5.025 4.570 -0.004 0.000 0.338 1513 c C -1.793 172.312 174.090 0.026 0.000 1.257 1513 c CA -1.357 54.979 56.329 0.011 0.000 1.883 1513 c CB 0.909 43.464 42.510 0.076 0.000 2.334 1513 c HN 0.499 nan 8.230 nan 0.000 0.524 1514 P HA 0.256 nan 4.420 nan 0.000 0.273 1514 P C -2.624 174.785 177.300 0.183 0.000 1.250 1514 P CA -0.978 62.141 63.100 0.032 0.000 0.793 1514 P CB -0.477 31.175 31.700 -0.080 0.000 1.011 1515 P HA -0.069 nan 4.420 nan 0.000 0.264 1515 P C -0.029 177.402 177.300 0.218 0.000 1.179 1515 P CA 1.070 64.262 63.100 0.154 0.000 0.763 1515 P CB 0.008 31.773 31.700 0.109 0.000 0.806 1516 D N -1.034 119.434 120.400 0.112 0.000 2.603 1516 D HA -0.174 4.464 4.640 -0.004 0.000 0.180 1516 D C -0.160 176.042 176.300 -0.162 0.000 0.972 1516 D CA 1.368 55.348 54.000 -0.032 0.000 1.022 1516 D CB -1.548 39.183 40.800 -0.115 0.000 1.079 1516 D HN 0.275 nan 8.370 nan 0.000 0.455 1517 F N 0.846 120.789 119.950 -0.013 0.000 2.483 1517 F HA 0.604 5.129 4.527 -0.004 0.000 0.329 1517 F C 0.956 176.752 175.800 -0.006 0.000 1.064 1517 F CA -0.299 57.689 58.000 -0.020 0.000 0.986 1517 F CB 1.249 40.233 39.000 -0.026 0.000 1.218 1517 F HN -0.357 nan 8.300 nan 0.000 0.484 1518 E N 0.966 121.274 120.200 0.180 0.000 2.408 1518 E HA 0.307 4.654 4.350 -0.004 0.000 0.275 1518 E C -1.510 175.148 176.600 0.095 0.000 0.935 1518 E CA -1.160 55.304 56.400 0.107 0.000 0.775 1518 E CB 3.169 32.905 29.700 0.059 0.000 1.277 1518 E HN 0.403 nan 8.360 nan 0.000 0.455 1519 L N 3.170 124.433 121.223 0.066 0.000 2.456 1519 L HA 0.048 4.386 4.340 -0.004 0.000 0.272 1519 L C 0.558 177.454 176.870 0.043 0.000 1.189 1519 L CA 0.014 54.885 54.840 0.052 0.000 0.846 1519 L CB 0.252 42.333 42.059 0.037 0.000 1.111 1519 L HN 0.487 nan 8.230 nan 0.000 0.475 1520 N N 4.423 123.148 118.700 0.042 0.000 2.381 1520 N HA 0.188 4.925 4.740 -0.004 0.000 0.254 1520 N C -2.205 173.319 175.510 0.022 0.000 1.264 1520 N CA -1.209 51.861 53.050 0.033 0.000 0.942 1520 N CB 0.238 38.746 38.487 0.035 0.000 1.190 1520 N HN 0.381 nan 8.380 nan 0.000 0.495 1521 P HA -0.087 nan 4.420 nan 0.000 0.218 1521 P C 0.990 178.294 177.300 0.006 0.000 1.148 1521 P CA 1.929 65.035 63.100 0.010 0.000 0.822 1521 P CB -0.073 31.633 31.700 0.010 0.000 0.784 1522 T N -4.577 109.983 114.554 0.010 0.000 3.107 1522 T HA 0.159 4.507 4.350 -0.004 0.000 0.249 1522 T C 0.679 175.381 174.700 0.003 0.000 1.096 1522 T CA -0.389 61.715 62.100 0.006 0.000 1.012 1522 T CB -0.717 68.159 68.868 0.013 0.000 0.977 1522 T HN 0.030 nan 8.240 nan 0.000 0.527 1523 R N 0.020 120.525 120.500 0.009 0.000 3.423 1523 R HA -0.123 4.215 4.340 -0.004 0.000 0.271 1523 R C 0.859 177.189 176.300 0.050 0.000 1.093 1523 R CA 0.607 56.712 56.100 0.009 0.000 0.730 1523 R CB -2.747 27.529 30.300 -0.040 0.000 1.190 1523 R HN 0.593 nan 8.270 nan 0.000 0.437 1524 V N -4.099 115.856 119.914 0.068 0.000 3.660 1524 V HA 0.544 4.662 4.120 -0.004 0.000 0.276 1524 V C 0.900 177.046 176.094 0.087 0.000 1.317 1524 V CA 1.014 63.380 62.300 0.111 0.000 1.097 1524 V CB 1.217 33.090 31.823 0.083 0.000 0.863 1524 V HN 0.534 nan 8.190 nan 0.000 0.438 1525 G N -1.515 107.323 108.800 0.063 0.000 2.430 1525 G HA2 0.450 4.408 3.960 -0.004 0.000 0.300 1525 G HA3 0.450 4.408 3.960 -0.004 0.000 0.300 1525 G C -1.727 173.199 174.900 0.044 0.000 1.330 1525 G CA 0.007 45.131 45.100 0.039 0.000 0.813 1525 G HN 0.216 nan 8.290 nan 0.000 0.487 1526 c N 0.591 119.213 118.600 0.037 0.000 2.379 1526 c HA 0.867 5.435 4.570 -0.004 0.000 0.323 1526 c C 0.393 174.608 174.090 0.208 0.000 1.262 1526 c CA -0.468 55.917 56.329 0.092 0.000 1.581 1526 c CB -0.000 42.508 42.510 -0.004 0.000 2.221 1526 c HN 1.001 nan 8.230 nan 0.000 0.497 1527 V N -0.206 119.854 119.914 0.244 0.000 3.040 1527 V HA 0.701 4.818 4.120 -0.004 0.000 0.312 1527 V C -1.171 174.962 176.094 0.065 0.000 1.115 1527 V CA -0.458 61.968 62.300 0.211 0.000 0.998 1527 V CB 2.093 33.961 31.823 0.075 0.000 1.042 1527 V HN 0.719 nan 8.190 nan 0.000 0.433 1528 D N 1.876 122.158 120.400 -0.195 0.000 2.373 1528 D HA 0.416 5.053 4.640 -0.004 0.000 0.227 1528 D C 0.922 177.095 176.300 -0.212 0.000 1.091 1528 D CA 0.318 54.078 54.000 -0.399 0.000 0.840 1528 D CB 1.847 42.161 40.800 -0.809 0.000 1.060 1528 D HN 0.939 nan 8.370 nan 0.000 0.502 1529 T N 0.575 115.062 114.554 -0.112 0.000 3.105 1529 T HA 0.252 4.600 4.350 -0.004 0.000 0.253 1529 T C 1.014 175.712 174.700 -0.003 0.000 1.047 1529 T CA -0.402 61.670 62.100 -0.046 0.000 0.944 1529 T CB 0.177 69.036 68.868 -0.014 0.000 1.016 1529 T HN 0.159 nan 8.240 nan 0.000 0.544 1530 R N 1.456 121.961 120.500 0.008 0.000 2.774 1530 R HA 0.492 4.829 4.340 -0.004 0.000 0.269 1530 R C 0.134 176.583 176.300 0.247 0.000 1.068 1530 R CA -0.172 56.014 56.100 0.143 0.000 1.180 1530 R CB 0.380 30.836 30.300 0.259 0.000 1.077 1530 R HN 0.263 nan 8.270 nan 0.000 0.513 1531 S N -0.487 115.370 115.700 0.262 0.000 2.500 1531 S HA 0.759 5.227 4.470 -0.004 0.000 0.301 1531 S C -0.579 174.123 174.600 0.171 0.000 1.092 1531 S CA -0.327 58.029 58.200 0.260 0.000 1.030 1531 S CB 1.742 65.002 63.200 0.100 0.000 1.031 1531 S HN 0.746 nan 8.310 nan 0.000 0.483 1532 G N 2.777 111.632 108.800 0.091 0.000 2.649 1532 G HA2 0.417 4.374 3.960 -0.004 0.000 0.290 1532 G HA3 0.417 4.374 3.960 -0.004 0.000 0.290 1532 G C -1.779 172.859 174.900 -0.438 0.000 1.426 1532 G CA -0.866 43.893 45.100 -0.568 0.000 0.794 1532 G HN 0.639 nan 8.290 nan 0.000 0.483 1533 N N -1.101 117.307 118.700 -0.486 0.000 2.513 1533 N HA 0.422 5.160 4.740 -0.004 0.000 0.274 1533 N C -0.719 174.510 175.510 -0.468 0.000 1.189 1533 N CA -0.168 52.640 53.050 -0.404 0.000 0.975 1533 N CB 1.720 39.972 38.487 -0.391 0.000 1.157 1533 N HN 0.543 nan 8.380 nan 0.000 0.465 1534 c N 2.398 120.745 118.600 -0.423 0.000 2.355 1534 c HA 0.610 5.177 4.570 -0.004 0.000 0.332 1534 c C -1.041 172.717 174.090 -0.553 0.000 1.255 1534 c CA -0.511 55.682 56.329 -0.226 0.000 1.792 1534 c CB -1.174 41.326 42.510 -0.018 0.000 2.300 1534 c HN 0.589 nan 8.230 nan 0.000 0.515 1535 Y N 3.968 124.302 120.300 0.056 0.000 2.485 1535 Y HA 0.454 5.002 4.550 -0.004 0.000 0.345 1535 Y C 0.743 176.668 175.900 0.041 0.000 0.998 1535 Y CA -0.764 57.355 58.100 0.031 0.000 1.059 1535 Y CB 1.427 39.899 38.460 0.021 0.000 1.234 1535 Y HN 0.529 nan 8.280 nan 0.000 0.461 1536 L N 1.126 122.454 121.223 0.176 0.000 2.509 1536 L HA 0.129 4.466 4.340 -0.004 0.000 0.222 1536 L C -0.361 176.579 176.870 0.116 0.000 1.123 1536 L CA 1.014 55.924 54.840 0.117 0.000 0.856 1536 L CB 0.106 42.214 42.059 0.082 0.000 0.985 1536 L HN 0.671 nan 8.230 nan 0.000 0.456 1537 D N -0.611 119.870 120.400 0.134 0.000 2.645 1537 D HA 0.265 4.903 4.640 -0.004 0.000 0.228 1537 D C -0.064 176.269 176.300 0.054 0.000 1.148 1537 D CA -0.597 53.452 54.000 0.081 0.000 0.860 1537 D CB 2.858 43.692 40.800 0.057 0.000 1.548 1537 D HN -0.053 nan 8.370 nan 0.000 0.460 1550 S N 1.920 117.494 115.700 -0.210 0.000 2.643 1550 S HA 0.747 5.215 4.470 -0.004 0.000 0.270 1550 S C -0.818 173.933 174.600 0.253 0.000 1.166 1550 S CA -0.562 57.663 58.200 0.042 0.000 0.815 1550 S CB 1.083 64.284 63.200 0.002 0.000 1.139 1550 S HN 1.069 nan 8.310 nan 0.000 0.472 1551 N N 0.379 119.195 118.700 0.194 0.000 2.699 1551 N HA -0.155 4.583 4.740 -0.004 0.000 0.257 1551 N C -0.727 174.870 175.510 0.146 0.000 1.077 1551 N CA 0.811 53.945 53.050 0.140 0.000 0.702 1551 N CB -0.858 37.690 38.487 0.102 0.000 0.886 1551 N HN 0.789 nan 8.380 nan 0.000 0.549 1552 E N 1.211 121.474 120.200 0.105 0.000 2.415 1552 E HA 0.110 4.458 4.350 -0.004 0.000 0.263 1552 E C 1.169 177.685 176.600 -0.141 0.000 0.995 1552 E CA 0.159 56.463 56.400 -0.159 0.000 0.915 1552 E CB 0.517 30.120 29.700 -0.162 0.000 0.951 1552 E HN 0.567 nan 8.360 nan 0.000 0.449 1553 I N 0.885 121.336 120.570 -0.198 0.000 4.327 1553 I HA 0.486 4.653 4.170 -0.004 0.000 0.331 1553 I C 0.513 176.544 176.117 -0.143 0.000 1.348 1553 I CA -0.461 60.762 61.300 -0.129 0.000 1.152 1553 I CB 1.098 39.044 38.000 -0.091 0.000 1.151 1553 I HN 0.384 nan 8.210 nan 0.000 0.410 1554 G N 0.798 109.487 108.800 -0.185 0.000 2.698 1554 G HA2 0.607 4.564 3.960 -0.004 0.000 0.293 1554 G HA3 0.607 4.564 3.960 -0.004 0.000 0.293 1554 G C -1.783 173.018 174.900 -0.165 0.000 1.437 1554 G CA -0.465 44.550 45.100 -0.141 0.000 0.852 1554 G HN -0.123 nan 8.290 nan 0.000 0.499 1555 V N 0.526 120.373 119.914 -0.113 0.000 2.487 1555 V HA 0.697 4.815 4.120 -0.004 0.000 0.298 1555 V C 1.030 177.087 176.094 -0.062 0.000 1.028 1555 V CA 0.527 62.764 62.300 -0.106 0.000 0.860 1555 V CB 1.118 32.890 31.823 -0.086 0.000 0.991 1555 V HN 2.206 nan 8.190 nan 0.000 0.427 1556 G N 3.789 112.554 108.800 -0.058 0.000 2.295 1556 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.287 1556 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.287 1556 G C -0.100 174.825 174.900 0.041 0.000 1.055 1556 G CA 0.489 45.582 45.100 -0.011 0.000 0.922 1556 G HN 1.467 nan 8.290 nan 0.000 0.503 1557 V N -2.456 117.519 119.914 0.101 0.000 3.093 1557 V HA 0.957 5.075 4.120 -0.004 0.000 0.320 1557 V C 0.838 177.089 176.094 0.262 0.000 1.093 1557 V CA -0.141 62.237 62.300 0.130 0.000 1.016 1557 V CB 1.646 33.519 31.823 0.083 0.000 1.096 1557 V HN 1.465 nan 8.190 nan 0.000 0.452 1558 S N 0.654 116.409 115.700 0.092 0.000 2.593 1558 S HA 0.254 4.722 4.470 -0.004 0.000 0.269 1558 S C 0.896 175.302 174.600 -0.323 0.000 1.334 1558 S CA 0.310 58.486 58.200 -0.040 0.000 1.015 1558 S CB 0.896 64.031 63.200 -0.108 0.000 0.912 1558 S HN 0.998 nan 8.310 nan 0.000 0.541 1559 K N 1.121 120.975 120.400 -0.911 0.000 2.097 1559 K HA -0.111 4.207 4.320 -0.004 0.000 0.206 1559 K C 2.194 178.417 176.600 -0.629 0.000 1.049 1559 K CA 1.335 56.765 56.287 -1.427 0.000 0.933 1559 K CB -0.804 30.711 32.500 -1.641 0.000 0.717 1559 K HN 0.792 nan 8.250 nan 0.000 0.442 1560 A N 0.306 122.876 122.820 -0.418 0.000 1.930 1560 A HA -0.100 4.217 4.320 -0.004 0.000 0.217 1560 A C 2.123 179.603 177.584 -0.173 0.000 1.175 1560 A CA 1.843 53.735 52.037 -0.243 0.000 0.627 1560 A CB -0.525 18.373 19.000 -0.169 0.000 0.815 1560 A HN 0.327 nan 8.150 nan 0.000 0.443 1561 S N -1.168 114.439 115.700 -0.154 0.000 2.382 1561 S HA -0.205 4.262 4.470 -0.004 0.000 0.228 1561 S C 2.004 176.553 174.600 -0.084 0.000 1.027 1561 S CA 1.256 59.395 58.200 -0.103 0.000 0.991 1561 S CB -0.793 62.363 63.200 -0.075 0.000 0.823 1561 S HN 0.787 nan 8.310 nan 0.000 0.469 1562 c N 0.696 119.247 118.600 -0.082 0.000 2.541 1562 c HA -0.034 4.534 4.570 -0.004 0.000 0.282 1562 c C 2.842 176.929 174.090 -0.005 0.000 1.263 1562 c CA 0.713 57.036 56.329 -0.010 0.000 1.709 1562 c CB -1.374 41.203 42.510 0.111 0.000 2.097 1562 c HN 0.675 nan 8.230 nan 0.000 0.480 1563 c N 0.479 119.055 118.600 -0.041 0.000 2.495 1563 c HA 0.073 4.641 4.570 -0.004 0.000 0.275 1563 c C 2.546 176.675 174.090 0.065 0.000 1.392 1563 c CA 0.693 57.037 56.329 0.025 0.000 1.766 1563 c CB -1.770 40.737 42.510 -0.005 0.000 1.933 1563 c HN 0.813 nan 8.230 nan 0.000 0.519 1564 c N -0.083 118.503 118.600 -0.024 0.000 2.562 1564 c HA 0.106 4.673 4.570 -0.004 0.000 0.266 1564 c C 2.078 176.191 174.090 0.038 0.000 1.382 1564 c CA 0.355 56.676 56.329 -0.013 0.000 1.742 1564 c CB -1.748 40.700 42.510 -0.103 0.000 1.812 1564 c HN 0.707 nan 8.230 nan 0.000 0.559 1565 S N 0.019 115.729 115.700 0.015 0.000 3.884 1565 S HA 0.439 4.907 4.470 -0.004 0.000 0.212 1565 S C 0.724 175.361 174.600 0.062 0.000 1.037 1565 S CA -0.141 58.068 58.200 0.015 0.000 1.611 1565 S CB -0.009 63.158 63.200 -0.056 0.000 0.898 1565 S HN 0.363 nan 8.310 nan 0.000 0.672 1566 L N 1.364 122.616 121.223 0.049 0.000 2.628 1566 L HA 0.350 4.688 4.340 -0.004 0.000 0.229 1566 L C 1.249 178.159 176.870 0.066 0.000 1.137 1566 L CA -0.239 54.646 54.840 0.076 0.000 0.909 1566 L CB -0.634 41.490 42.059 0.107 0.000 1.137 1566 L HN 0.587 nan 8.230 nan 0.000 0.470 1567 G N 0.067 108.902 108.800 0.057 0.000 2.491 1567 G HA2 0.091 4.049 3.960 -0.004 0.000 0.238 1567 G HA3 0.091 4.049 3.960 -0.004 0.000 0.238 1567 G C 0.701 175.667 174.900 0.111 0.000 1.277 1567 G CA -0.195 44.955 45.100 0.083 0.000 0.851 1567 G HN 0.049 nan 8.290 nan 0.000 0.573 1568 K N 0.160 120.639 120.400 0.132 0.000 2.391 1568 K HA 0.399 4.717 4.320 -0.004 0.000 0.197 1568 K C 0.667 177.362 176.600 0.159 0.000 1.087 1568 K CA 0.562 56.925 56.287 0.128 0.000 1.012 1568 K CB 1.254 33.815 32.500 0.103 0.000 0.925 1568 K HN 0.609 nan 8.250 nan 0.000 0.547 1569 A N 0.233 123.189 122.820 0.226 0.000 2.609 1569 A HA 0.679 4.997 4.320 -0.004 0.000 0.291 1569 A C -2.231 175.627 177.584 0.457 0.000 1.096 1569 A CA -0.636 51.565 52.037 0.273 0.000 0.684 1569 A CB 1.242 20.344 19.000 0.170 0.000 1.282 1569 A HN 0.203 nan 8.150 nan 0.000 0.412 1570 W N 0.307 121.724 121.300 0.195 0.000 3.296 1570 W HA 0.540 5.197 4.660 -0.004 0.000 0.314 1570 W C 0.225 176.841 176.519 0.160 0.000 1.238 1570 W CA 0.938 58.396 57.345 0.189 0.000 1.193 1570 W CB 1.421 30.924 29.460 0.071 0.000 1.383 1570 W HN 2.296 nan 8.180 nan 0.000 0.545 1571 G N 1.577 109.837 108.800 -0.900 0.000 2.757 1571 G HA2 0.212 4.170 3.960 -0.004 0.000 0.638 1571 G HA3 0.212 4.170 3.960 -0.004 0.000 0.638 1571 G C -0.910 173.759 174.900 -0.385 0.000 1.344 1571 G CA -0.283 44.153 45.100 -1.106 0.000 0.855 1571 G HN 0.899 nan 8.290 nan 0.000 0.537 1572 T N 2.765 117.116 114.554 -0.338 0.000 2.937 1572 T HA 0.654 5.002 4.350 -0.004 0.000 0.297 1572 T C -1.563 173.063 174.700 -0.125 0.000 0.991 1572 T CA -0.311 61.685 62.100 -0.173 0.000 0.990 1572 T CB 1.763 70.550 68.868 -0.134 0.000 0.991 1572 T HN 0.866 nan 8.240 nan 0.000 0.440 1573 P HA 0.144 nan 4.420 nan 0.000 0.269 1573 P C 0.157 177.411 177.300 -0.076 0.000 1.217 1573 P CA -0.520 62.536 63.100 -0.072 0.000 0.783 1573 P CB 0.396 32.072 31.700 -0.039 0.000 0.898 1574 c N 1.382 119.930 118.600 -0.087 0.000 2.596 1574 c HA 0.046 4.614 4.570 -0.004 0.000 0.414 1574 c C 0.790 174.898 174.090 0.031 0.000 1.396 1574 c CA 0.298 56.588 56.329 -0.064 0.000 1.698 1574 c CB -1.536 40.894 42.510 -0.134 0.000 2.572 1574 c HN 0.525 nan 8.230 nan 0.000 0.604 1578 P HA 0.423 nan 4.420 nan 0.000 0.271 1578 P C -0.240 177.150 177.300 0.150 0.000 1.216 1578 P CA 0.223 63.419 63.100 0.160 0.000 0.776 1578 P CB 0.496 32.318 31.700 0.203 0.000 0.881 1579 A N 2.433 125.290 122.820 0.061 0.000 2.483 1579 A HA 0.147 4.464 4.320 -0.004 0.000 0.238 1579 A C 1.508 178.987 177.584 -0.175 0.000 1.070 1579 A CA -0.005 52.011 52.037 -0.036 0.000 0.770 1579 A CB -0.076 18.909 19.000 -0.025 0.000 1.008 1579 A HN 0.542 nan 8.150 nan 0.000 0.497 1580 V N -0.049 119.618 119.914 -0.412 0.000 3.078 1580 V HA -0.081 4.037 4.120 -0.004 0.000 0.265 1580 V C 0.944 176.763 176.094 -0.458 0.000 1.122 1580 V CA 1.727 63.473 62.300 -0.924 0.000 1.141 1580 V CB -1.137 30.243 31.823 -0.739 0.000 0.735 1580 V HN 0.922 nan 8.190 nan 0.000 0.498 1581 N N 1.427 120.015 118.700 -0.188 0.000 2.458 1581 N HA 0.108 4.846 4.740 -0.004 0.000 0.274 1581 N C 0.138 175.643 175.510 -0.009 0.000 1.242 1581 N CA 0.465 53.472 53.050 -0.073 0.000 0.904 1581 N CB 0.244 38.699 38.487 -0.054 0.000 1.206 1581 N HN 0.703 nan 8.380 nan 0.000 0.510 1582 T N -3.635 110.937 114.554 0.031 0.000 2.940 1582 T HA 0.361 4.709 4.350 -0.004 0.000 0.288 1582 T C 1.266 176.021 174.700 0.091 0.000 1.045 1582 T CA -0.192 61.944 62.100 0.061 0.000 1.018 1582 T CB 1.436 70.345 68.868 0.069 0.000 1.151 1582 T HN 0.056 nan 8.240 nan 0.000 0.529 1583 S N 0.210 115.945 115.700 0.058 0.000 2.402 1583 S HA -0.125 4.343 4.470 -0.004 0.000 0.229 1583 S C 1.532 176.163 174.600 0.051 0.000 1.021 1583 S CA 1.007 59.232 58.200 0.042 0.000 0.974 1583 S CB -0.717 62.492 63.200 0.016 0.000 0.800 1583 S HN 0.763 nan 8.310 nan 0.000 0.484 1584 E N 0.587 120.832 120.200 0.076 0.000 2.106 1584 E HA -0.024 4.323 4.350 -0.004 0.000 0.192 1584 E C 1.685 178.356 176.600 0.118 0.000 0.984 1584 E CA 1.140 57.592 56.400 0.087 0.000 0.806 1584 E CB -0.555 29.211 29.700 0.109 0.000 0.750 1584 E HN 0.768 nan 8.360 nan 0.000 0.458 1585 Y N 1.114 121.430 120.300 0.027 0.000 2.242 1585 Y HA -0.245 4.303 4.550 -0.004 0.000 0.291 1585 Y C 2.123 178.034 175.900 0.017 0.000 1.137 1585 Y CA 1.615 59.732 58.100 0.028 0.000 1.181 1585 Y CB 0.131 38.605 38.460 0.023 0.000 0.989 1585 Y HN -0.120 nan 8.280 nan 0.000 0.527 1586 K N 0.407 120.884 120.400 0.129 0.000 2.057 1586 K HA -0.151 4.167 4.320 -0.004 0.000 0.207 1586 K C 1.576 178.137 176.600 -0.065 0.000 1.049 1586 K CA 1.851 58.158 56.287 0.033 0.000 0.931 1586 K CB -0.592 31.931 32.500 0.037 0.000 0.714 1586 K HN 0.295 nan 8.250 nan 0.000 0.440 1587 I N 0.553 121.071 120.570 -0.088 0.000 2.286 1587 I HA -0.112 4.055 4.170 -0.004 0.000 0.245 1587 I C 2.074 178.116 176.117 -0.126 0.000 1.104 1587 I CA 0.735 61.924 61.300 -0.185 0.000 1.397 1587 I CB -0.917 36.894 38.000 -0.315 0.000 1.072 1587 I HN 0.195 nan 8.210 nan 0.000 0.417 1588 L N -0.052 121.161 121.223 -0.017 0.000 2.179 1588 L HA -0.034 4.304 4.340 -0.004 0.000 0.208 1588 L C 0.940 177.737 176.870 -0.122 0.000 1.096 1588 L CA 1.382 56.268 54.840 0.077 0.000 0.779 1588 L CB -0.067 42.014 42.059 0.037 0.000 0.922 1588 L HN 0.232 nan 8.230 nan 0.000 0.443 1589 c N 1.285 119.703 118.600 -0.303 0.000 3.273 1589 c HA 0.386 4.954 4.570 -0.004 0.000 0.227 1589 c C -1.331 172.629 174.090 -0.216 0.000 1.409 1589 c CA -0.845 55.258 56.329 -0.376 0.000 1.516 1589 c CB -0.083 41.891 42.510 -0.893 0.000 1.853 1589 c HN 0.333 nan 8.230 nan 0.000 0.472 1590 P HA 0.015 nan 4.420 nan 0.000 0.230 1590 P C 1.259 178.528 177.300 -0.052 0.000 1.158 1590 P CA 1.254 64.311 63.100 -0.072 0.000 0.769 1590 P CB 0.219 31.882 31.700 -0.062 0.000 0.807 1591 G N -1.171 107.602 108.800 -0.046 0.000 3.233 1591 G HA2 0.435 4.392 3.960 -0.004 0.000 0.234 1591 G HA3 0.435 4.392 3.960 -0.004 0.000 0.234 1591 G C 0.748 175.655 174.900 0.012 0.000 1.137 1591 G CA 0.278 45.340 45.100 -0.063 0.000 0.763 1591 G HN 0.537 nan 8.290 nan 0.000 0.549 1592 G N 0.169 109.004 108.800 0.059 0.000 2.698 1592 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.233 1592 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.233 1592 G C -0.203 174.832 174.900 0.224 0.000 1.352 1592 G CA -0.204 45.002 45.100 0.175 0.000 0.879 1592 G HN 0.420 nan 8.290 nan 0.000 0.567 1593 E N 1.472 121.837 120.200 0.275 0.000 2.384 1593 E HA 0.426 4.773 4.350 -0.004 0.000 0.266 1593 E C 1.399 178.096 176.600 0.161 0.000 1.012 1593 E CA 1.468 58.004 56.400 0.225 0.000 0.901 1593 E CB 0.327 30.141 29.700 0.189 0.000 0.967 1593 E HN 2.267 nan 8.360 nan 0.000 0.435 1594 G N 3.534 112.325 108.800 -0.015 0.000 2.201 1594 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.212 1594 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.212 1594 G C -0.166 174.302 174.900 -0.720 0.000 0.994 1594 G CA 0.028 44.911 45.100 -0.363 0.000 0.644 1594 G HN 0.412 nan 8.290 nan 0.000 0.508 1595 F N 0.124 120.011 119.950 -0.105 0.000 2.613 1595 F HA 0.852 5.376 4.527 -0.004 0.000 0.314 1595 F C 0.360 176.096 175.800 -0.106 0.000 1.075 1595 F CA -0.847 57.075 58.000 -0.131 0.000 0.945 1595 F CB 1.928 40.837 39.000 -0.151 0.000 1.310 1595 F HN 0.363 nan 8.300 nan 0.000 0.467 1596 R N 0.153 120.709 120.500 0.094 0.000 2.739 1596 R HA 0.714 5.051 4.340 -0.004 0.000 0.271 1596 R C -3.442 172.880 176.300 0.037 0.000 1.010 1596 R CA -2.275 53.839 56.100 0.024 0.000 0.897 1596 R CB 1.548 31.828 30.300 -0.034 0.000 1.236 1596 R HN 0.155 nan 8.270 nan 0.000 0.466 1597 P HA 0.009 nan 4.420 nan 0.000 0.276 1597 P C -0.902 176.410 177.300 0.020 0.000 1.230 1597 P CA -0.367 62.747 63.100 0.023 0.000 0.776 1597 P CB 0.590 32.304 31.700 0.022 0.000 0.888 1598 N N 5.077 123.794 118.700 0.027 0.000 2.411 1598 N HA -0.032 4.706 4.740 -0.004 0.000 0.261 1598 N C -1.250 174.271 175.510 0.018 0.000 1.248 1598 N CA -1.039 52.025 53.050 0.023 0.000 0.885 1598 N CB 0.527 39.032 38.487 0.030 0.000 1.062 1598 N HN 0.243 nan 8.380 nan 0.000 0.471 1599 P HA -0.091 nan 4.420 nan 0.000 0.222 1599 P C 1.288 178.599 177.300 0.017 0.000 1.147 1599 P CA 1.121 64.228 63.100 0.011 0.000 0.790 1599 P CB 0.415 32.116 31.700 0.002 0.000 0.780 1600 I N -0.384 120.196 120.570 0.017 0.000 2.628 1600 I HA -0.057 4.111 4.170 -0.004 0.000 0.255 1600 I C 2.171 178.301 176.117 0.021 0.000 1.119 1600 I CA 1.765 63.075 61.300 0.018 0.000 1.448 1600 I CB -0.635 37.374 38.000 0.015 0.000 1.133 1600 I HN 0.037 nan 8.210 nan 0.000 0.438 1601 T N -2.582 111.985 114.554 0.022 0.000 3.022 1601 T HA 0.151 4.498 4.350 -0.004 0.000 0.250 1601 T C 1.091 175.806 174.700 0.025 0.000 1.060 1601 T CA 0.395 62.509 62.100 0.024 0.000 1.013 1601 T CB 0.368 69.250 68.868 0.024 0.000 0.982 1601 T HN 0.049 nan 8.240 nan 0.000 0.508 1602 V N 0.604 120.534 119.914 0.026 0.000 2.666 1602 V HA -0.169 3.949 4.120 -0.004 0.000 0.147 1602 V C 0.330 176.436 176.094 0.021 0.000 0.450 1602 V CA 0.328 62.644 62.300 0.025 0.000 1.232 1602 V CB -2.628 29.211 31.823 0.026 0.000 1.437 1602 V HN 0.587 nan 8.190 nan 0.000 1.056 1603 I N 1.224 121.809 120.570 0.025 0.000 2.496 1603 I HA 0.274 4.442 4.170 -0.004 0.000 0.285 1603 I C 0.702 176.840 176.117 0.035 0.000 1.080 1603 I CA -0.308 61.008 61.300 0.026 0.000 1.404 1603 I CB 0.966 38.986 38.000 0.032 0.000 1.403 1603 I HN 0.210 nan 8.210 nan 0.000 0.539 1604 L N 7.114 128.352 121.223 0.025 0.000 2.453 1604 L HA 0.109 4.446 4.340 -0.004 0.000 0.272 1604 L C 0.659 177.592 176.870 0.106 0.000 1.182 1604 L CA 0.298 55.163 54.840 0.042 0.000 0.858 1604 L CB 0.154 42.194 42.059 -0.032 0.000 1.120 1604 L HN 0.673 nan 8.230 nan 0.000 0.474 1605 E N 0.829 121.130 120.200 0.169 0.000 2.383 1605 E HA 0.304 4.652 4.350 -0.004 0.000 0.275 1605 E C -1.516 175.216 176.600 0.220 0.000 0.918 1605 E CA -1.078 55.448 56.400 0.210 0.000 0.764 1605 E CB 1.731 31.506 29.700 0.124 0.000 1.252 1605 E HN 0.438 nan 8.360 nan 0.000 0.449 1606 D N 1.493 121.963 120.400 0.117 0.000 2.472 1606 D HA 0.065 4.703 4.640 -0.004 0.000 0.237 1606 D C -0.436 175.743 176.300 -0.201 0.000 1.141 1606 D CA 0.013 53.834 54.000 -0.299 0.000 0.875 1606 D CB 0.539 41.191 40.800 -0.246 0.000 1.192 1606 D HN 0.401 nan 8.370 nan 0.000 0.450 1607 I N 2.853 123.243 120.570 -0.301 0.000 2.416 1607 I HA 0.055 4.223 4.170 -0.004 0.000 0.288 1607 I C 0.461 176.482 176.117 -0.160 0.000 1.051 1607 I CA -0.187 61.002 61.300 -0.185 0.000 1.375 1607 I CB 0.825 38.712 38.000 -0.189 0.000 1.407 1607 I HN 0.387 nan 8.210 nan 0.000 0.516 1608 D N 6.300 126.638 120.400 -0.104 0.000 2.422 1608 D HA 0.068 4.706 4.640 -0.004 0.000 0.227 1608 D C 0.871 177.096 176.300 -0.125 0.000 1.190 1608 D CA -0.088 53.862 54.000 -0.083 0.000 0.905 1608 D CB 0.846 41.620 40.800 -0.043 0.000 1.034 1608 D HN 0.441 nan 8.370 nan 0.000 0.507 1609 E N 1.203 121.291 120.200 -0.186 0.000 2.153 1609 E HA -0.128 4.220 4.350 -0.004 0.000 0.194 1609 E C 1.958 178.392 176.600 -0.277 0.000 0.988 1609 E CA 1.033 57.233 56.400 -0.332 0.000 0.811 1609 E CB -0.026 29.233 29.700 -0.735 0.000 0.746 1609 E HN 0.558 nan 8.360 nan 0.000 0.466 1610 c N 0.409 118.906 118.600 -0.172 0.000 2.440 1610 c HA -0.108 4.459 4.570 -0.004 0.000 0.278 1610 c C 2.471 176.508 174.090 -0.087 0.000 1.295 1610 c CA 0.595 56.861 56.329 -0.106 0.000 1.738 1610 c CB -0.722 41.769 42.510 -0.032 0.000 1.987 1610 c HN 0.472 nan 8.230 nan 0.000 0.492 1611 Q N 0.212 119.966 119.800 -0.077 0.000 2.096 1611 Q HA -0.084 4.254 4.340 -0.004 0.000 0.197 1611 Q C 2.124 178.081 176.000 -0.072 0.000 0.964 1611 Q CA 1.069 56.836 55.803 -0.060 0.000 0.838 1611 Q CB -0.044 28.668 28.738 -0.043 0.000 0.906 1611 Q HN 0.702 nan 8.270 nan 0.000 0.444 1612 E N -0.126 120.019 120.200 -0.091 0.000 2.216 1612 E HA 0.065 4.413 4.350 -0.004 0.000 0.192 1612 E C 0.390 176.927 176.600 -0.104 0.000 0.973 1612 E CA 0.463 56.812 56.400 -0.085 0.000 0.851 1612 E CB 0.617 30.268 29.700 -0.081 0.000 0.804 1612 E HN 0.220 nan 8.360 nan 0.000 0.477 1613 L N 2.194 123.327 121.223 -0.149 0.000 2.839 1613 L HA 0.216 4.554 4.340 -0.004 0.000 0.259 1613 L C -1.903 174.856 176.870 -0.185 0.000 1.369 1613 L CA -1.045 53.694 54.840 -0.168 0.000 0.845 1613 L CB 1.046 42.980 42.059 -0.208 0.000 1.181 1613 L HN -0.100 nan 8.230 nan 0.000 0.529 1614 P HA -0.139 nan 4.420 nan 0.000 0.222 1614 P C 1.476 178.719 177.300 -0.096 0.000 1.147 1614 P CA 1.118 64.151 63.100 -0.112 0.000 0.790 1614 P CB 0.293 31.945 31.700 -0.081 0.000 0.780 1615 G N 0.133 108.876 108.800 -0.095 0.000 2.625 1615 G HA2 -0.128 3.829 3.960 -0.004 0.000 0.214 1615 G HA3 -0.128 3.829 3.960 -0.004 0.000 0.214 1615 G C 1.431 176.299 174.900 -0.052 0.000 1.132 1615 G CA -0.039 45.021 45.100 -0.067 0.000 0.782 1615 G HN 0.258 nan 8.290 nan 0.000 0.538 1616 L N -0.646 120.521 121.223 -0.094 0.000 2.622 1616 L HA 0.159 4.497 4.340 -0.004 0.000 0.233 1616 L C 1.079 177.985 176.870 0.060 0.000 1.156 1616 L CA -0.044 54.766 54.840 -0.050 0.000 0.866 1616 L CB 0.214 42.118 42.059 -0.258 0.000 0.980 1616 L HN 0.307 nan 8.230 nan 0.000 0.448 1617 c N 0.548 119.162 118.600 0.023 0.000 3.327 1617 c HA 0.212 4.780 4.570 -0.004 0.000 0.192 1617 c C 0.310 174.406 174.090 0.010 0.000 1.603 1617 c CA -0.730 55.635 56.329 0.059 0.000 1.222 1617 c CB -0.547 42.024 42.510 0.101 0.000 1.981 1617 c HN 0.299 nan 8.230 nan 0.000 0.563 1618 Q N 0.628 120.427 119.800 -0.002 0.000 2.297 1618 Q HA 0.398 4.736 4.340 -0.004 0.000 0.267 1618 Q C 1.318 177.290 176.000 -0.046 0.000 1.006 1618 Q CA 1.090 56.878 55.803 -0.026 0.000 0.896 1618 Q CB 1.076 29.800 28.738 -0.023 0.000 1.186 1618 Q HN 0.982 nan 8.270 nan 0.000 0.392 1619 G N 2.226 110.984 108.800 -0.069 0.000 2.205 1619 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.261 1619 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.261 1619 G C 0.381 175.213 174.900 -0.112 0.000 0.980 1619 G CA -0.155 44.873 45.100 -0.120 0.000 0.632 1619 G HN 0.847 nan 8.290 nan 0.000 0.533 1620 G N -0.765 108.000 108.800 -0.057 0.000 2.820 1620 G HA2 0.626 4.583 3.960 -0.004 0.000 0.291 1620 G HA3 0.626 4.583 3.960 -0.004 0.000 0.291 1620 G C -0.481 174.411 174.900 -0.013 0.000 1.323 1620 G CA -0.103 44.978 45.100 -0.032 0.000 1.055 1620 G HN 0.498 nan 8.290 nan 0.000 0.520 1621 K N -0.758 119.644 120.400 0.003 0.000 2.263 1621 K HA 0.425 4.743 4.320 -0.004 0.000 0.272 1621 K C -0.928 175.698 176.600 0.043 0.000 1.033 1621 K CA -0.570 55.726 56.287 0.014 0.000 0.884 1621 K CB 0.817 33.323 32.500 0.010 0.000 1.107 1621 K HN 0.397 nan 8.250 nan 0.000 0.460 1622 c N 6.866 125.496 118.600 0.051 0.000 2.330 1622 c HA 0.587 5.155 4.570 -0.004 0.000 0.344 1622 c C -0.727 173.412 174.090 0.082 0.000 1.273 1622 c CA -0.796 55.590 56.329 0.095 0.000 1.879 1622 c CB -0.385 42.168 42.510 0.071 0.000 2.376 1622 c HN 0.708 nan 8.230 nan 0.000 0.534 1623 I N 5.873 126.511 120.570 0.112 0.000 2.418 1623 I HA 0.309 4.476 4.170 -0.004 0.000 0.287 1623 I C 0.069 176.262 176.117 0.128 0.000 1.008 1623 I CA -0.511 60.842 61.300 0.088 0.000 1.104 1623 I CB 1.030 39.066 38.000 0.060 0.000 1.264 1623 I HN 0.714 nan 8.210 nan 0.000 0.438 1624 N N 4.200 122.961 118.700 0.101 0.000 2.518 1624 N HA 0.390 5.128 4.740 -0.004 0.000 0.266 1624 N C -0.146 175.426 175.510 0.104 0.000 1.196 1624 N CA 0.239 53.355 53.050 0.110 0.000 0.947 1624 N CB 0.840 39.362 38.487 0.058 0.000 1.098 1624 N HN 0.790 nan 8.380 nan 0.000 0.450 1625 T N -0.400 114.221 114.554 0.111 0.000 2.858 1625 T HA 0.397 4.745 4.350 -0.004 0.000 0.285 1625 T C -0.438 174.335 174.700 0.122 0.000 1.052 1625 T CA -0.783 61.385 62.100 0.114 0.000 1.009 1625 T CB 0.289 69.213 68.868 0.093 0.000 1.241 1625 T HN 0.283 nan 8.240 nan 0.000 0.542 1626 F N 1.486 121.453 119.950 0.028 0.000 2.494 1626 F HA 0.488 5.012 4.527 -0.004 0.000 0.351 1626 F C 1.405 177.223 175.800 0.030 0.000 1.205 1626 F CA 0.782 58.812 58.000 0.050 0.000 1.125 1626 F CB -0.618 38.459 39.000 0.129 0.000 1.268 1626 F HN 1.134 nan 8.300 nan 0.000 0.593 1627 G N 2.451 110.903 108.800 -0.579 0.000 2.213 1627 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.236 1627 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.236 1627 G C 0.257 175.003 174.900 -0.257 0.000 0.991 1627 G CA 0.175 44.892 45.100 -0.638 0.000 0.629 1627 G HN 0.959 nan 8.290 nan 0.000 0.517 1628 S N -1.354 114.289 115.700 -0.096 0.000 3.287 1628 S HA 0.929 5.396 4.470 -0.004 0.000 0.324 1628 S C -1.205 173.512 174.600 0.195 0.000 1.205 1628 S CA 0.498 58.724 58.200 0.044 0.000 1.020 1628 S CB 0.950 64.133 63.200 -0.027 0.000 1.398 1628 S HN 1.799 nan 8.310 nan 0.000 0.679 1629 F N -0.174 119.752 119.950 -0.041 0.000 2.842 1629 F HA 0.693 5.218 4.527 -0.004 0.000 0.319 1629 F C -1.853 173.942 175.800 -0.009 0.000 1.159 1629 F CA -0.961 57.024 58.000 -0.026 0.000 0.902 1629 F CB 0.946 39.924 39.000 -0.036 0.000 1.311 1629 F HN 0.521 nan 8.300 nan 0.000 0.453 1630 Q N 1.170 120.928 119.800 -0.069 0.000 2.394 1630 Q HA 0.614 4.951 4.340 -0.004 0.000 0.273 1630 Q C -1.769 174.252 176.000 0.035 0.000 1.089 1630 Q CA -1.041 54.659 55.803 -0.171 0.000 0.812 1630 Q CB 2.853 31.550 28.738 -0.069 0.000 1.353 1630 Q HN 0.913 nan 8.270 nan 0.000 0.438 1631 c N 2.063 120.658 118.600 -0.008 0.000 2.369 1631 c HA 0.590 5.158 4.570 -0.004 0.000 0.322 1631 c C -0.911 173.202 174.090 0.038 0.000 1.258 1631 c CA -0.379 56.002 56.329 0.087 0.000 1.487 1631 c CB 0.424 43.028 42.510 0.157 0.000 2.165 1631 c HN 0.804 nan 8.230 nan 0.000 0.483 1632 R N 4.578 125.100 120.500 0.036 0.000 2.393 1632 R HA 0.538 4.875 4.340 -0.004 0.000 0.315 1632 R C -0.733 175.575 176.300 0.013 0.000 0.952 1632 R CA -0.375 55.739 56.100 0.023 0.000 0.842 1632 R CB 1.303 31.614 30.300 0.018 0.000 1.163 1632 R HN 0.764 nan 8.270 nan 0.000 0.450 1633 c N 4.303 122.907 118.600 0.008 0.000 2.466 1633 c HA 0.397 4.965 4.570 -0.004 0.000 0.379 1633 c C -1.502 172.572 174.090 -0.027 0.000 1.251 1633 c CA -1.241 55.078 56.329 -0.017 0.000 2.263 1633 c CB 0.514 43.011 42.510 -0.021 0.000 2.511 1633 c HN 0.604 nan 8.230 nan 0.000 0.573 1634 P HA 0.118 nan 4.420 nan 0.000 0.272 1634 P C -0.351 176.972 177.300 0.039 0.000 1.230 1634 P CA 0.094 63.203 63.100 0.015 0.000 0.788 1634 P CB 0.097 31.803 31.700 0.009 0.000 0.949 1635 T N 1.183 115.748 114.554 0.018 0.000 2.891 1635 T HA 0.253 4.601 4.350 -0.004 0.000 0.296 1635 T C 1.428 176.085 174.700 -0.072 0.000 1.025 1635 T CA 1.647 63.730 62.100 -0.029 0.000 1.149 1635 T CB -0.553 68.316 68.868 0.001 0.000 1.007 1635 T HN 0.857 nan 8.240 nan 0.000 0.528 1636 G N 2.104 110.747 108.800 -0.261 0.000 2.195 1636 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.246 1636 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.246 1636 G C -0.200 174.206 174.900 -0.825 0.000 0.984 1636 G CA -0.223 44.620 45.100 -0.428 0.000 0.633 1636 G HN 0.711 nan 8.290 nan 0.000 0.525 1637 Y N -0.893 119.015 120.300 -0.653 0.000 2.524 1637 Y HA 0.771 5.319 4.550 -0.002 0.000 0.344 1637 Y C -0.162 175.151 175.900 -0.978 0.000 1.012 1637 Y CA -1.290 56.469 58.100 -0.569 0.000 1.068 1637 Y CB 1.633 39.946 38.460 -0.244 0.000 1.249 1637 Y HN 0.116 nan 8.280 nan 0.000 0.468 1638 Y N 0.906 121.305 120.300 0.166 0.000 2.492 1638 Y HA 0.355 4.905 4.550 -0.001 0.000 0.346 1638 Y C -0.575 175.377 175.900 0.086 0.000 0.997 1638 Y CA -1.181 56.975 58.100 0.092 0.000 1.025 1638 Y CB 1.640 40.129 38.460 0.048 0.000 1.263 1638 Y HN 0.429 nan 8.280 nan 0.000 0.454 1639 L N 4.129 125.469 121.223 0.195 0.000 2.477 1639 L HA 0.136 4.474 4.340 -0.004 0.000 0.272 1639 L C 0.010 176.951 176.870 0.119 0.000 1.157 1639 L CA 0.085 55.000 54.840 0.125 0.000 0.889 1639 L CB 0.206 42.324 42.059 0.097 0.000 1.158 1639 L HN 0.735 nan 8.230 nan 0.000 0.473 1640 N N 4.722 123.483 118.700 0.101 0.000 2.405 1640 N HA -0.032 4.706 4.740 -0.004 0.000 0.260 1640 N C 0.756 176.308 175.510 0.070 0.000 1.152 1640 N CA -0.055 53.045 53.050 0.083 0.000 0.948 1640 N CB 0.967 39.500 38.487 0.076 0.000 1.111 1640 N HN 0.564 nan 8.380 nan 0.000 0.485 1641 E N 2.217 122.454 120.200 0.062 0.000 2.333 1641 E HA -0.131 4.217 4.350 -0.004 0.000 0.198 1641 E C 0.104 176.736 176.600 0.054 0.000 1.007 1641 E CA 0.959 57.392 56.400 0.055 0.000 0.845 1641 E CB 0.368 30.093 29.700 0.042 0.000 0.766 1641 E HN 0.669 nan 8.360 nan 0.000 0.507 1642 D N -0.656 119.775 120.400 0.051 0.000 2.323 1642 D HA -0.037 4.601 4.640 -0.004 0.000 0.218 1642 D C 1.795 178.125 176.300 0.051 0.000 0.973 1642 D CA 1.311 55.339 54.000 0.047 0.000 0.890 1642 D CB 0.246 41.070 40.800 0.040 0.000 1.011 1642 D HN 0.233 nan 8.370 nan 0.000 0.499 1643 T N -2.162 112.423 114.554 0.052 0.000 3.023 1643 T HA 0.135 4.482 4.350 -0.004 0.000 0.253 1643 T C 0.949 175.679 174.700 0.050 0.000 1.038 1643 T CA -0.283 61.847 62.100 0.049 0.000 0.962 1643 T CB 0.629 69.523 68.868 0.044 0.000 1.018 1643 T HN -0.117 nan 8.240 nan 0.000 0.521 1644 R N 0.084 120.620 120.500 0.059 0.000 3.770 1644 R HA -0.099 4.238 4.340 -0.004 0.000 0.305 1644 R C -0.810 175.521 176.300 0.051 0.000 1.184 1644 R CA 0.383 56.523 56.100 0.067 0.000 0.823 1644 R CB -2.725 27.616 30.300 0.068 0.000 1.285 1644 R HN 0.470 nan 8.270 nan 0.000 0.499 1645 V N 0.708 120.650 119.914 0.047 0.000 2.483 1645 V HA 0.219 4.336 4.120 -0.004 0.000 0.295 1645 V C 1.095 177.216 176.094 0.046 0.000 1.035 1645 V CA -0.750 61.570 62.300 0.032 0.000 0.896 1645 V CB 2.190 34.030 31.823 0.028 0.000 0.986 1645 V HN 0.237 nan 8.190 nan 0.000 0.447 1646 c N 4.609 123.222 118.600 0.021 0.000 2.624 1646 c HA 0.339 4.906 4.570 -0.004 0.000 0.397 1646 c C 0.663 174.794 174.090 0.068 0.000 1.331 1646 c CA -0.105 56.244 56.329 0.034 0.000 1.716 1646 c CB -1.907 40.579 42.510 -0.039 0.000 2.452 1646 c HN 1.106 nan 8.230 nan 0.000 0.586 1647 D N 0.000 120.498 120.400 0.163 0.000 6.856 1647 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 1647 D CA 0.000 54.109 54.000 0.182 0.000 0.868 1647 D CB 0.000 40.970 40.800 0.284 0.000 0.688 1647 D HN 0.000 nan 8.370 nan 0.000 0.683