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 1uzq_1_A DATA FIRST_RESID 1486 DATA SEQUENCE TDVNEcLDPT TcISGNcVNT PGSYIcDcPP DFELNPTRVG cVDTRSGNcY DATA SEQUENCE LDIXXXXXXX XXXcSNEIGV GVSKAScccS LGKAWGTPcE McPAVNTSEY 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 0.000 174.707 174.700 0.011 0.000 1.109 1486 T CA 0.000 62.107 62.100 0.011 0.000 1.349 1486 T CB 0.000 68.873 68.868 0.008 0.000 0.612 1487 D N 2.072 122.476 120.400 0.008 0.000 2.384 1487 D HA 0.186 4.824 4.640 -0.004 0.000 0.222 1487 D C 0.545 176.849 176.300 0.006 0.000 0.976 1487 D CA 0.576 54.579 54.000 0.006 0.000 0.915 1487 D CB -0.177 40.625 40.800 0.003 0.000 0.896 1487 D HN 0.511 nan 8.370 nan 0.000 0.523 1488 V N 1.560 121.480 119.914 0.010 0.000 2.488 1488 V HA 0.129 4.247 4.120 -0.004 0.000 0.277 1488 V C 0.360 176.463 176.094 0.016 0.000 1.046 1488 V CA -0.523 61.784 62.300 0.011 0.000 0.986 1488 V CB 1.060 32.892 31.823 0.015 0.000 0.989 1488 V HN 0.080 nan 8.190 nan 0.000 0.475 1489 N N 3.462 122.163 118.700 0.003 0.000 2.626 1489 N HA 0.243 4.980 4.740 -0.004 0.000 0.249 1489 N C 0.677 176.168 175.510 -0.031 0.000 1.021 1489 N CA -0.482 52.568 53.050 0.000 0.000 0.886 1489 N CB 1.691 40.175 38.487 -0.005 0.000 1.149 1489 N HN 0.567 nan 8.380 nan 0.000 0.517 1490 E N 1.189 121.362 120.200 -0.044 0.000 2.160 1490 E HA -0.093 4.255 4.350 -0.004 0.000 0.195 1490 E C 1.444 177.913 176.600 -0.218 0.000 0.991 1490 E CA 1.120 57.425 56.400 -0.158 0.000 0.810 1490 E CB -0.210 29.317 29.700 -0.288 0.000 0.742 1490 E HN 0.637 nan 8.360 nan 0.000 0.466 1491 c N 0.400 118.903 118.600 -0.162 0.000 2.401 1491 c HA -0.107 4.460 4.570 -0.004 0.000 0.286 1491 c C 2.228 176.258 174.090 -0.100 0.000 1.332 1491 c CA 0.455 56.703 56.329 -0.134 0.000 1.795 1491 c CB -1.104 41.369 42.510 -0.062 0.000 1.922 1491 c HN 0.420 nan 8.230 nan 0.000 0.520 1492 L N 0.196 121.372 121.223 -0.080 0.000 2.465 1492 L HA 0.003 4.340 4.340 -0.004 0.000 0.224 1492 L C 0.813 177.642 176.870 -0.068 0.000 1.145 1492 L CA 0.700 55.505 54.840 -0.060 0.000 0.834 1492 L CB -0.532 41.502 42.059 -0.042 0.000 0.944 1492 L HN 0.360 nan 8.230 nan 0.000 0.451 1493 D N 0.050 120.393 120.400 -0.096 0.000 2.277 1493 D HA 0.131 4.768 4.640 -0.004 0.000 0.249 1493 D C -1.607 174.634 176.300 -0.097 0.000 1.134 1493 D CA -2.169 51.775 54.000 -0.092 0.000 0.863 1493 D CB 1.913 42.648 40.800 -0.109 0.000 1.143 1493 D HN -0.208 nan 8.370 nan 0.000 0.458 1494 P HA -0.232 nan 4.420 nan 0.000 0.219 1494 P C 1.360 178.618 177.300 -0.070 0.000 1.161 1494 P CA 2.575 65.638 63.100 -0.062 0.000 0.909 1494 P CB -0.020 31.652 31.700 -0.047 0.000 0.793 1495 T N -4.417 110.094 114.554 -0.071 0.000 2.746 1495 T HA -0.084 4.264 4.350 -0.004 0.000 0.267 1495 T C 0.776 175.422 174.700 -0.090 0.000 1.039 1495 T CA 1.094 63.153 62.100 -0.068 0.000 1.142 1495 T CB -1.897 66.938 68.868 -0.055 0.000 0.866 1495 T HN 0.028 nan 8.240 nan 0.000 0.444 1496 T N 2.348 116.812 114.554 -0.150 0.000 2.867 1496 T HA 0.141 4.489 4.350 -0.004 0.000 0.290 1496 T C 0.599 175.217 174.700 -0.136 0.000 1.025 1496 T CA 0.389 62.345 62.100 -0.240 0.000 1.146 1496 T CB -1.062 67.542 68.868 -0.439 0.000 1.024 1496 T HN 0.784 nan 8.240 nan 0.000 0.519 1497 c N 3.253 121.823 118.600 -0.050 0.000 2.738 1497 c HA -0.150 4.418 4.570 -0.004 0.000 0.270 1497 c C 0.886 174.964 174.090 -0.020 0.000 1.049 1497 c CA -0.858 55.478 56.329 0.013 0.000 2.684 1497 c CB -2.492 40.029 42.510 0.018 0.000 1.606 1497 c HN 0.808 nan 8.230 nan 0.000 0.416 1498 I N 2.730 123.294 120.570 -0.010 0.000 2.618 1498 I HA 0.125 4.293 4.170 -0.004 0.000 0.284 1498 I C 1.417 177.503 176.117 -0.051 0.000 1.146 1498 I CA 0.991 62.274 61.300 -0.029 0.000 1.425 1498 I CB 0.608 38.602 38.000 -0.011 0.000 1.383 1498 I HN 0.798 nan 8.210 nan 0.000 0.562 1499 S N 3.110 118.755 115.700 -0.092 0.000 3.473 1499 S HA -0.166 4.301 4.470 -0.004 0.000 0.339 1499 S C 0.241 174.712 174.600 -0.215 0.000 1.148 1499 S CA 0.770 58.862 58.200 -0.181 0.000 0.969 1499 S CB -1.395 61.685 63.200 -0.200 0.000 0.936 1499 S HN 1.075 nan 8.310 nan 0.000 0.530 1500 G N 0.070 108.796 108.800 -0.123 0.000 2.798 1500 G HA2 0.663 4.620 3.960 -0.004 0.000 0.286 1500 G HA3 0.663 4.620 3.960 -0.004 0.000 0.286 1500 G C -1.184 173.677 174.900 -0.065 0.000 1.389 1500 G CA -0.923 44.120 45.100 -0.094 0.000 0.894 1500 G HN 0.232 nan 8.290 nan 0.000 0.488 1501 N N -0.630 118.047 118.700 -0.039 0.000 2.476 1501 N HA 0.376 5.113 4.740 -0.004 0.000 0.257 1501 N C -0.553 174.963 175.510 0.010 0.000 0.970 1501 N CA -0.350 52.687 53.050 -0.023 0.000 0.938 1501 N CB 1.769 40.243 38.487 -0.023 0.000 1.144 1501 N HN 0.584 nan 8.380 nan 0.000 0.500 1502 c N 3.539 122.145 118.600 0.009 0.000 2.593 1502 c HA 0.467 5.035 4.570 -0.004 0.000 0.409 1502 c C -0.028 174.092 174.090 0.050 0.000 1.304 1502 c CA -0.219 56.138 56.329 0.047 0.000 2.007 1502 c CB -0.830 41.666 42.510 -0.023 0.000 2.614 1502 c HN 0.456 nan 8.230 nan 0.000 0.585 1503 V N 7.083 127.053 119.914 0.093 0.000 2.376 1503 V HA 0.277 4.394 4.120 -0.004 0.000 0.287 1503 V C -0.017 176.139 176.094 0.104 0.000 1.015 1503 V CA -0.454 61.889 62.300 0.070 0.000 0.834 1503 V CB 1.339 33.193 31.823 0.051 0.000 1.001 1503 V HN 0.908 nan 8.190 nan 0.000 0.428 1504 N N 3.929 122.677 118.700 0.080 0.000 2.452 1504 N HA 0.212 4.949 4.740 -0.004 0.000 0.266 1504 N C 0.180 175.733 175.510 0.072 0.000 1.209 1504 N CA 0.209 53.316 53.050 0.095 0.000 0.929 1504 N CB 0.891 39.411 38.487 0.055 0.000 1.063 1504 N HN 0.885 nan 8.380 nan 0.000 0.472 1505 T N 1.620 116.223 114.554 0.082 0.000 2.952 1505 T HA 0.458 4.805 4.350 -0.004 0.000 0.286 1505 T C -1.645 173.080 174.700 0.042 0.000 1.024 1505 T CA -1.773 60.352 62.100 0.042 0.000 1.029 1505 T CB 1.487 70.365 68.868 0.017 0.000 1.094 1505 T HN 0.185 nan 8.240 nan 0.000 0.515 1506 P HA -0.109 nan 4.420 nan 0.000 0.214 1506 P C 1.425 178.741 177.300 0.028 0.000 1.164 1506 P CA 1.915 65.027 63.100 0.021 0.000 0.942 1506 P CB -0.346 31.361 31.700 0.011 0.000 0.791 1507 G N -3.324 105.489 108.800 0.021 0.000 3.233 1507 G HA2 0.270 4.228 3.960 -0.004 0.000 0.234 1507 G HA3 0.270 4.228 3.960 -0.004 0.000 0.234 1507 G C 0.608 175.533 174.900 0.042 0.000 1.137 1507 G CA 0.600 45.716 45.100 0.027 0.000 0.763 1507 G HN 0.403 nan 8.290 nan 0.000 0.549 1508 S N -1.093 114.639 115.700 0.054 0.000 4.151 1508 S HA 0.674 5.142 4.470 -0.004 0.000 0.220 1508 S C -1.461 173.275 174.600 0.227 0.000 1.151 1508 S CA 0.166 58.414 58.200 0.080 0.000 1.347 1508 S CB 0.139 63.262 63.200 -0.129 0.000 1.781 1508 S HN 0.845 nan 8.310 nan 0.000 0.681 1509 Y N -0.798 119.501 120.300 -0.003 0.000 2.932 1509 Y HA 0.704 5.252 4.550 -0.004 0.000 0.384 1509 Y C -1.836 174.062 175.900 -0.003 0.000 1.193 1509 Y CA -1.232 56.866 58.100 -0.004 0.000 1.161 1509 Y CB 0.038 38.495 38.460 -0.005 0.000 1.500 1509 Y HN 0.529 nan 8.280 nan 0.000 0.463 1510 I N 1.107 121.756 120.570 0.131 0.000 2.689 1510 I HA 0.612 4.780 4.170 -0.004 0.000 0.299 1510 I C -1.183 175.031 176.117 0.161 0.000 1.059 1510 I CA -0.743 60.583 61.300 0.043 0.000 1.055 1510 I CB 2.167 40.177 38.000 0.017 0.000 1.243 1510 I HN 0.835 nan 8.210 nan 0.000 0.425 1511 c N 3.557 122.220 118.600 0.104 0.000 2.264 1511 c HA 0.353 4.921 4.570 -0.004 0.000 0.322 1511 c C -0.350 173.770 174.090 0.050 0.000 1.210 1511 c CA -0.730 55.659 56.329 0.100 0.000 1.539 1511 c CB -0.058 42.515 42.510 0.106 0.000 2.167 1511 c HN 0.524 nan 8.230 nan 0.000 0.463 1512 D N 1.909 122.331 120.400 0.036 0.000 2.280 1512 D HA 0.256 4.894 4.640 -0.004 0.000 0.243 1512 D C -0.335 175.972 176.300 0.011 0.000 1.129 1512 D CA 0.010 54.024 54.000 0.023 0.000 0.848 1512 D CB 1.046 41.856 40.800 0.017 0.000 1.107 1512 D HN 0.544 nan 8.370 nan 0.000 0.471 1513 c N 5.344 123.961 118.600 0.028 0.000 2.514 1513 c HA 0.344 4.912 4.570 -0.004 0.000 0.392 1513 c C -1.571 172.541 174.090 0.037 0.000 1.294 1513 c CA -1.255 55.093 56.329 0.032 0.000 1.957 1513 c CB 0.326 42.895 42.510 0.099 0.000 2.541 1513 c HN 0.546 nan 8.230 nan 0.000 0.569 1514 P HA 0.180 nan 4.420 nan 0.000 0.274 1514 P C -2.613 174.786 177.300 0.165 0.000 1.264 1514 P CA -0.720 62.379 63.100 -0.001 0.000 0.795 1514 P CB -0.365 31.236 31.700 -0.165 0.000 1.064 1515 P HA -0.014 nan 4.420 nan 0.000 0.264 1515 P C -0.220 177.241 177.300 0.269 0.000 1.193 1515 P CA 1.048 64.254 63.100 0.178 0.000 0.763 1515 P CB 0.018 31.790 31.700 0.121 0.000 0.810 1516 D N -0.272 120.217 120.400 0.147 0.000 2.876 1516 D HA -0.165 4.473 4.640 -0.004 0.000 0.196 1516 D C -0.353 175.849 176.300 -0.163 0.000 1.014 1516 D CA 1.237 55.235 54.000 -0.003 0.000 1.012 1516 D CB -1.441 39.318 40.800 -0.067 0.000 1.080 1516 D HN 0.275 nan 8.370 nan 0.000 0.438 1517 F N 0.911 120.856 119.950 -0.009 0.000 2.492 1517 F HA 0.529 5.053 4.527 -0.004 0.000 0.327 1517 F C 0.852 176.649 175.800 -0.005 0.000 1.079 1517 F CA -0.441 57.549 58.000 -0.016 0.000 0.967 1517 F CB 1.385 40.372 39.000 -0.022 0.000 1.169 1517 F HN -0.355 nan 8.300 nan 0.000 0.472 1518 E N 1.626 121.920 120.200 0.157 0.000 2.336 1518 E HA 0.347 4.695 4.350 -0.004 0.000 0.267 1518 E C -1.339 175.318 176.600 0.095 0.000 0.906 1518 E CA -1.184 55.274 56.400 0.096 0.000 0.781 1518 E CB 2.999 32.727 29.700 0.047 0.000 1.261 1518 E HN 0.413 nan 8.360 nan 0.000 0.436 1519 L N 3.118 124.381 121.223 0.067 0.000 2.456 1519 L HA 0.054 4.391 4.340 -0.004 0.000 0.272 1519 L C 0.551 177.447 176.870 0.044 0.000 1.189 1519 L CA -0.056 54.817 54.840 0.055 0.000 0.846 1519 L CB 0.201 42.282 42.059 0.036 0.000 1.111 1519 L HN 0.480 nan 8.230 nan 0.000 0.475 1520 N N 4.448 123.175 118.700 0.044 0.000 2.399 1520 N HA 0.151 4.889 4.740 -0.004 0.000 0.250 1520 N C -2.200 173.323 175.510 0.023 0.000 1.272 1520 N CA -1.188 51.882 53.050 0.033 0.000 0.928 1520 N CB 0.081 38.589 38.487 0.035 0.000 1.158 1520 N HN 0.381 nan 8.380 nan 0.000 0.463 1521 P HA -0.132 nan 4.420 nan 0.000 0.216 1521 P C 1.035 178.340 177.300 0.008 0.000 1.150 1521 P CA 2.215 65.321 63.100 0.010 0.000 0.843 1521 P CB -0.099 31.607 31.700 0.010 0.000 0.787 1522 T N -4.609 109.952 114.554 0.012 0.000 3.107 1522 T HA 0.152 4.499 4.350 -0.004 0.000 0.249 1522 T C 0.720 175.426 174.700 0.010 0.000 1.096 1522 T CA -0.383 61.724 62.100 0.010 0.000 1.012 1522 T CB -0.719 68.159 68.868 0.018 0.000 0.977 1522 T HN 0.051 nan 8.240 nan 0.000 0.527 1523 R N -0.086 120.421 120.500 0.012 0.000 3.641 1523 R HA -0.139 4.198 4.340 -0.004 0.000 0.286 1523 R C 1.049 177.378 176.300 0.049 0.000 1.153 1523 R CA 0.719 56.826 56.100 0.012 0.000 0.775 1523 R CB -2.871 27.410 30.300 -0.031 0.000 1.215 1523 R HN 0.611 nan 8.270 nan 0.000 0.474 1524 V N -4.090 115.864 119.914 0.067 0.000 3.590 1524 V HA 0.474 4.591 4.120 -0.004 0.000 0.265 1524 V C 0.948 177.095 176.094 0.088 0.000 1.239 1524 V CA 1.168 63.531 62.300 0.106 0.000 1.117 1524 V CB 1.074 32.946 31.823 0.081 0.000 0.818 1524 V HN 0.479 nan 8.190 nan 0.000 0.451 1525 G N -1.589 107.250 108.800 0.065 0.000 2.554 1525 G HA2 0.490 4.448 3.960 -0.004 0.000 0.306 1525 G HA3 0.490 4.448 3.960 -0.004 0.000 0.306 1525 G C -1.699 173.235 174.900 0.057 0.000 1.320 1525 G CA -0.013 45.117 45.100 0.050 0.000 0.800 1525 G HN 0.232 nan 8.290 nan 0.000 0.481 1526 c N 0.326 118.962 118.600 0.059 0.000 2.455 1526 c HA 0.889 5.457 4.570 -0.004 0.000 0.320 1526 c C 0.317 174.545 174.090 0.229 0.000 1.226 1526 c CA -0.492 55.911 56.329 0.124 0.000 1.569 1526 c CB 0.199 42.758 42.510 0.081 0.000 2.200 1526 c HN 0.982 nan 8.230 nan 0.000 0.491 1527 V N -0.611 119.445 119.914 0.237 0.000 3.130 1527 V HA 0.725 4.842 4.120 -0.004 0.000 0.310 1527 V C -1.375 174.711 176.094 -0.013 0.000 1.158 1527 V CA -0.426 61.977 62.300 0.170 0.000 1.029 1527 V CB 2.113 33.970 31.823 0.056 0.000 1.057 1527 V HN 0.749 nan 8.190 nan 0.000 0.436 1528 D N 1.653 121.905 120.400 -0.247 0.000 2.381 1528 D HA 0.451 5.088 4.640 -0.004 0.000 0.235 1528 D C 0.758 176.928 176.300 -0.217 0.000 1.068 1528 D CA 0.346 54.095 54.000 -0.418 0.000 0.832 1528 D CB 2.017 42.360 40.800 -0.761 0.000 1.101 1528 D HN 0.988 nan 8.370 nan 0.000 0.515 1529 T N 0.579 115.060 114.554 -0.121 0.000 3.176 1529 T HA 0.286 4.633 4.350 -0.004 0.000 0.263 1529 T C 0.906 175.605 174.700 -0.002 0.000 1.021 1529 T CA -0.433 61.636 62.100 -0.052 0.000 0.905 1529 T CB 0.171 69.025 68.868 -0.023 0.000 1.057 1529 T HN 0.161 nan 8.240 nan 0.000 0.558 1530 R N 0.985 121.496 120.500 0.019 0.000 2.726 1530 R HA 0.585 4.922 4.340 -0.004 0.000 0.272 1530 R C -0.123 176.336 176.300 0.266 0.000 1.097 1530 R CA -0.336 55.855 56.100 0.151 0.000 1.198 1530 R CB 0.489 30.949 30.300 0.267 0.000 1.114 1530 R HN 0.203 nan 8.270 nan 0.000 0.550 1531 S N -0.920 114.942 115.700 0.269 0.000 2.521 1531 S HA 0.746 5.214 4.470 -0.004 0.000 0.295 1531 S C -0.748 173.899 174.600 0.079 0.000 1.098 1531 S CA -0.402 57.947 58.200 0.248 0.000 0.999 1531 S CB 1.716 64.968 63.200 0.087 0.000 1.034 1531 S HN 0.744 nan 8.310 nan 0.000 0.483 1532 G N 2.831 111.614 108.800 -0.028 0.000 2.663 1532 G HA2 0.441 4.399 3.960 -0.004 0.000 0.299 1532 G HA3 0.441 4.399 3.960 -0.004 0.000 0.299 1532 G C -1.831 172.717 174.900 -0.587 0.000 1.372 1532 G CA -0.771 43.880 45.100 -0.748 0.000 0.781 1532 G HN 0.606 nan 8.290 nan 0.000 0.491 1533 N N -1.154 117.140 118.700 -0.678 0.000 2.508 1533 N HA 0.485 5.223 4.740 -0.004 0.000 0.285 1533 N C -0.957 174.122 175.510 -0.719 0.000 1.144 1533 N CA -0.206 52.488 53.050 -0.593 0.000 0.978 1533 N CB 1.785 39.916 38.487 -0.593 0.000 1.180 1533 N HN 0.529 nan 8.380 nan 0.000 0.484 1534 c N 2.128 120.382 118.600 -0.578 0.000 2.376 1534 c HA 0.648 5.215 4.570 -0.004 0.000 0.335 1534 c C -1.066 172.689 174.090 -0.559 0.000 1.229 1534 c CA -0.445 55.698 56.329 -0.310 0.000 1.867 1534 c CB -0.999 41.488 42.510 -0.039 0.000 2.319 1534 c HN 0.617 nan 8.230 nan 0.000 0.515 1535 Y N 3.450 123.788 120.300 0.064 0.000 2.570 1535 Y HA 0.457 5.004 4.550 -0.005 0.000 0.345 1535 Y C 0.709 176.638 175.900 0.048 0.000 1.014 1535 Y CA -0.864 57.258 58.100 0.037 0.000 1.063 1535 Y CB 1.269 39.744 38.460 0.026 0.000 1.272 1535 Y HN 0.475 nan 8.280 nan 0.000 0.477 1536 L N 0.698 122.040 121.223 0.199 0.000 2.375 1536 L HA 0.139 4.477 4.340 -0.004 0.000 0.215 1536 L C -0.400 176.542 176.870 0.119 0.000 1.108 1536 L CA 1.042 55.960 54.840 0.131 0.000 0.830 1536 L CB 0.168 42.284 42.059 0.095 0.000 0.959 1536 L HN 0.693 nan 8.230 nan 0.000 0.457 1537 D N -0.228 120.247 120.400 0.125 0.000 2.527 1537 D HA 0.309 4.947 4.640 -0.004 0.000 0.233 1537 D C 0.088 176.414 176.300 0.042 0.000 1.063 1537 D CA -0.510 53.533 54.000 0.072 0.000 0.880 1537 D CB 2.886 43.714 40.800 0.046 0.000 1.457 1537 D HN 0.012 nan 8.370 nan 0.000 0.475 1550 S N 1.242 116.764 115.700 -0.295 0.000 2.607 1550 S HA 0.828 5.295 4.470 -0.004 0.000 0.273 1550 S C -0.854 173.848 174.600 0.170 0.000 1.148 1550 S CA -0.718 57.462 58.200 -0.033 0.000 0.833 1550 S CB 1.261 64.443 63.200 -0.030 0.000 1.130 1550 S HN 1.141 nan 8.310 nan 0.000 0.470 1551 N N -0.061 118.741 118.700 0.169 0.000 2.725 1551 N HA -0.151 4.586 4.740 -0.004 0.000 0.256 1551 N C -0.667 174.947 175.510 0.173 0.000 1.087 1551 N CA 0.807 53.942 53.050 0.141 0.000 0.690 1551 N CB -0.997 37.551 38.487 0.101 0.000 0.891 1551 N HN 0.846 nan 8.380 nan 0.000 0.553 1552 E N 1.240 121.545 120.200 0.174 0.000 2.414 1552 E HA 0.139 4.487 4.350 -0.004 0.000 0.263 1552 E C 0.975 177.536 176.600 -0.066 0.000 1.000 1552 E CA 0.282 56.670 56.400 -0.020 0.000 0.914 1552 E CB 0.506 30.177 29.700 -0.048 0.000 0.948 1552 E HN 0.612 nan 8.360 nan 0.000 0.444 1553 I N 0.670 121.160 120.570 -0.134 0.000 4.541 1553 I HA 0.478 4.646 4.170 -0.004 0.000 0.337 1553 I C 0.234 176.278 176.117 -0.122 0.000 1.338 1553 I CA -0.448 60.796 61.300 -0.093 0.000 1.244 1553 I CB 1.067 39.033 38.000 -0.057 0.000 1.417 1553 I HN 0.383 nan 8.210 nan 0.000 0.501 1554 G N 1.382 110.078 108.800 -0.173 0.000 2.759 1554 G HA2 0.589 4.546 3.960 -0.004 0.000 0.297 1554 G HA3 0.589 4.546 3.960 -0.004 0.000 0.297 1554 G C -1.408 173.379 174.900 -0.189 0.000 1.434 1554 G CA -0.477 44.534 45.100 -0.148 0.000 0.980 1554 G HN 0.006 nan 8.290 nan 0.000 0.531 1555 V N 0.269 120.103 119.914 -0.133 0.000 2.628 1555 V HA 0.805 4.923 4.120 -0.004 0.000 0.306 1555 V C 1.189 177.231 176.094 -0.087 0.000 1.045 1555 V CA -0.121 62.100 62.300 -0.131 0.000 0.905 1555 V CB 1.158 32.921 31.823 -0.100 0.000 0.997 1555 V HN 2.136 nan 8.190 nan 0.000 0.436 1556 G N 2.760 111.502 108.800 -0.096 0.000 2.357 1556 G HA2 -0.022 3.936 3.960 -0.004 0.000 0.282 1556 G HA3 -0.022 3.936 3.960 -0.004 0.000 0.282 1556 G C -0.105 174.805 174.900 0.017 0.000 0.910 1556 G CA 0.737 45.811 45.100 -0.044 0.000 1.267 1556 G HN 1.751 nan 8.290 nan 0.000 0.476 1557 V N -2.120 117.847 119.914 0.088 0.000 2.960 1557 V HA 0.952 5.069 4.120 -0.004 0.000 0.315 1557 V C 0.532 176.817 176.094 0.319 0.000 1.087 1557 V CA -0.389 61.991 62.300 0.134 0.000 0.982 1557 V CB 1.835 33.709 31.823 0.085 0.000 1.039 1557 V HN 1.385 nan 8.190 nan 0.000 0.437 1558 S N 1.037 116.820 115.700 0.138 0.000 2.580 1558 S HA 0.266 4.734 4.470 -0.004 0.000 0.274 1558 S C 0.891 175.319 174.600 -0.286 0.000 1.329 1558 S CA 0.255 58.460 58.200 0.008 0.000 1.036 1558 S CB 1.060 64.206 63.200 -0.090 0.000 0.919 1558 S HN 1.050 nan 8.310 nan 0.000 0.515 1559 K N 2.061 121.883 120.400 -0.964 0.000 2.113 1559 K HA -0.191 4.126 4.320 -0.004 0.000 0.208 1559 K C 2.149 178.357 176.600 -0.652 0.000 1.047 1559 K CA 1.555 56.915 56.287 -1.544 0.000 0.928 1559 K CB -0.822 30.648 32.500 -1.717 0.000 0.716 1559 K HN 0.814 nan 8.250 nan 0.000 0.446 1560 A N 0.557 123.114 122.820 -0.439 0.000 1.858 1560 A HA -0.152 4.165 4.320 -0.004 0.000 0.216 1560 A C 2.157 179.628 177.584 -0.189 0.000 1.190 1560 A CA 2.148 54.031 52.037 -0.257 0.000 0.617 1560 A CB -0.806 18.085 19.000 -0.181 0.000 0.827 1560 A HN 0.410 nan 8.150 nan 0.000 0.443 1561 S N -0.956 114.647 115.700 -0.162 0.000 2.383 1561 S HA -0.237 4.230 4.470 -0.004 0.000 0.229 1561 S C 2.010 176.553 174.600 -0.095 0.000 1.030 1561 S CA 1.264 59.396 58.200 -0.113 0.000 1.002 1561 S CB -1.103 62.045 63.200 -0.086 0.000 0.829 1561 S HN 0.771 nan 8.310 nan 0.000 0.467 1562 c N 1.280 119.822 118.600 -0.098 0.000 2.496 1562 c HA -0.069 4.499 4.570 -0.004 0.000 0.281 1562 c C 2.902 176.984 174.090 -0.014 0.000 1.250 1562 c CA 0.852 57.169 56.329 -0.019 0.000 1.717 1562 c CB -1.444 41.118 42.510 0.087 0.000 2.082 1562 c HN 0.692 nan 8.230 nan 0.000 0.472 1563 c N 0.483 119.048 118.600 -0.058 0.000 2.448 1563 c HA 0.022 4.589 4.570 -0.004 0.000 0.280 1563 c C 2.496 176.607 174.090 0.036 0.000 1.398 1563 c CA 0.699 57.034 56.329 0.010 0.000 1.774 1563 c CB -1.932 40.567 42.510 -0.018 0.000 1.888 1563 c HN 0.802 nan 8.230 nan 0.000 0.519 1564 c N 0.351 118.922 118.600 -0.049 0.000 2.573 1564 c HA 0.152 4.720 4.570 -0.004 0.000 0.273 1564 c C 1.743 175.853 174.090 0.033 0.000 1.346 1564 c CA 0.383 56.688 56.329 -0.041 0.000 1.702 1564 c CB -2.108 40.338 42.510 -0.106 0.000 1.751 1564 c HN 0.696 nan 8.230 nan 0.000 0.583 1565 S N -0.642 115.078 115.700 0.032 0.000 2.993 1565 S HA 0.511 4.979 4.470 -0.004 0.000 0.281 1565 S C 0.761 175.410 174.600 0.083 0.000 1.033 1565 S CA -0.433 57.790 58.200 0.038 0.000 0.950 1565 S CB 0.265 63.449 63.200 -0.026 0.000 1.349 1565 S HN 0.290 nan 8.310 nan 0.000 0.652 1566 L N 1.505 122.776 121.223 0.081 0.000 2.554 1566 L HA 0.251 4.589 4.340 -0.004 0.000 0.226 1566 L C 1.476 178.399 176.870 0.088 0.000 1.137 1566 L CA 0.084 54.985 54.840 0.101 0.000 0.863 1566 L CB -1.156 40.983 42.059 0.134 0.000 0.985 1566 L HN 0.647 nan 8.230 nan 0.000 0.451 1567 G N 0.032 108.876 108.800 0.074 0.000 2.630 1567 G HA2 0.031 3.989 3.960 -0.004 0.000 0.236 1567 G HA3 0.031 3.989 3.960 -0.004 0.000 0.236 1567 G C 0.740 175.711 174.900 0.119 0.000 1.248 1567 G CA -0.175 44.981 45.100 0.094 0.000 0.844 1567 G HN 0.050 nan 8.290 nan 0.000 0.588 1568 K N 0.018 120.505 120.400 0.144 0.000 2.424 1568 K HA 0.392 4.710 4.320 -0.004 0.000 0.198 1568 K C 0.786 177.489 176.600 0.171 0.000 1.190 1568 K CA 0.753 57.123 56.287 0.139 0.000 0.935 1568 K CB 1.107 33.678 32.500 0.117 0.000 1.087 1568 K HN 0.609 nan 8.250 nan 0.000 0.524 1569 A N 0.082 123.049 122.820 0.246 0.000 2.566 1569 A HA 0.711 5.028 4.320 -0.004 0.000 0.292 1569 A C -2.109 175.774 177.584 0.498 0.000 1.112 1569 A CA -0.572 51.645 52.037 0.300 0.000 0.707 1569 A CB 1.349 20.474 19.000 0.207 0.000 1.302 1569 A HN 0.213 nan 8.150 nan 0.000 0.409 1570 W N 0.048 121.486 121.300 0.230 0.000 3.137 1570 W HA 0.513 5.170 4.660 -0.005 0.000 0.324 1570 W C 0.362 177.001 176.519 0.201 0.000 1.253 1570 W CA 0.845 58.317 57.345 0.212 0.000 1.183 1570 W CB 1.042 30.545 29.460 0.073 0.000 1.424 1570 W HN 2.192 nan 8.180 nan 0.000 0.566 1571 G N 1.524 109.768 108.800 -0.926 0.000 2.939 1571 G HA2 0.106 4.063 3.960 -0.004 0.000 0.278 1571 G HA3 0.106 4.063 3.960 -0.004 0.000 0.278 1571 G C -0.689 174.045 174.900 -0.276 0.000 1.487 1571 G CA 0.082 44.569 45.100 -1.023 0.000 0.935 1571 G HN 0.943 nan 8.290 nan 0.000 0.553 1572 T N 2.696 117.094 114.554 -0.259 0.000 2.890 1572 T HA 0.614 4.962 4.350 -0.004 0.000 0.295 1572 T C -1.801 172.842 174.700 -0.096 0.000 0.993 1572 T CA -0.481 61.546 62.100 -0.123 0.000 0.979 1572 T CB 1.865 70.676 68.868 -0.096 0.000 0.967 1572 T HN 0.850 nan 8.240 nan 0.000 0.441 1573 P HA 0.224 nan 4.420 nan 0.000 0.276 1573 P C 0.225 177.510 177.300 -0.025 0.000 1.235 1573 P CA -0.493 62.581 63.100 -0.043 0.000 0.772 1573 P CB 0.342 32.029 31.700 -0.021 0.000 0.871 1574 c N 3.446 122.012 118.600 -0.057 0.000 1.694 1574 c HA -0.102 4.466 4.570 -0.004 0.000 0.433 1574 c C 0.611 174.731 174.090 0.050 0.000 1.519 1574 c CA 0.623 56.928 56.329 -0.039 0.000 1.542 1574 c CB -1.929 40.504 42.510 -0.128 0.000 2.847 1574 c HN 0.537 nan 8.230 nan 0.000 0.589 1575 E N 5.131 125.423 120.200 0.153 0.000 2.212 1575 E HA 0.354 4.701 4.350 -0.004 0.000 0.268 1575 E C -0.290 176.423 176.600 0.188 0.000 0.902 1575 E CA -0.611 55.898 56.400 0.182 0.000 0.779 1575 E CB 1.690 31.552 29.700 0.270 0.000 1.172 1575 E HN 0.799 nan 8.360 nan 0.000 0.409 1576 M N 2.579 122.260 119.600 0.134 0.000 2.216 1576 M HA 0.229 4.707 4.480 -0.004 0.000 0.356 1576 M C -0.708 175.670 176.300 0.131 0.000 1.205 1576 M CA -0.397 54.977 55.300 0.123 0.000 1.122 1576 M CB 0.536 33.187 32.600 0.085 0.000 1.571 1576 M HN 0.588 nan 8.290 nan 0.000 0.464 1577 c N 7.043 125.726 118.600 0.138 0.000 2.642 1577 c HA 0.298 4.866 4.570 -0.004 0.000 0.420 1577 c C -1.599 172.572 174.090 0.135 0.000 1.349 1577 c CA -0.711 55.697 56.329 0.132 0.000 1.821 1577 c CB -0.529 42.066 42.510 0.141 0.000 2.637 1577 c HN 0.610 nan 8.230 nan 0.000 0.605 1578 P HA 0.263 nan 4.420 nan 0.000 0.272 1578 P C -0.574 176.820 177.300 0.158 0.000 1.230 1578 P CA 0.003 63.200 63.100 0.162 0.000 0.788 1578 P CB 0.573 32.391 31.700 0.197 0.000 0.949 1579 A N 1.676 124.533 122.820 0.061 0.000 2.386 1579 A HA 0.209 4.527 4.320 -0.004 0.000 0.248 1579 A C 1.590 179.029 177.584 -0.241 0.000 1.082 1579 A CA -0.120 51.887 52.037 -0.051 0.000 0.789 1579 A CB -0.241 18.737 19.000 -0.038 0.000 1.025 1579 A HN 0.479 nan 8.150 nan 0.000 0.490 1580 V N -0.060 119.577 119.914 -0.463 0.000 3.026 1580 V HA -0.153 3.965 4.120 -0.004 0.000 0.265 1580 V C 1.208 177.031 176.094 -0.451 0.000 1.121 1580 V CA 1.983 63.754 62.300 -0.883 0.000 1.142 1580 V CB -1.201 30.238 31.823 -0.640 0.000 0.730 1580 V HN 0.930 nan 8.190 nan 0.000 0.503 1581 N N 1.293 119.870 118.700 -0.205 0.000 2.235 1581 N HA 0.025 4.763 4.740 -0.004 0.000 0.209 1581 N C 0.566 176.062 175.510 -0.024 0.000 1.122 1581 N CA 0.601 53.597 53.050 -0.090 0.000 0.845 1581 N CB 0.069 38.520 38.487 -0.060 0.000 1.004 1581 N HN 0.712 nan 8.380 nan 0.000 0.499 1582 T N -2.333 112.223 114.554 0.003 0.000 2.881 1582 T HA 0.292 4.640 4.350 -0.004 0.000 0.278 1582 T C 1.423 176.179 174.700 0.094 0.000 0.982 1582 T CA -0.098 62.034 62.100 0.053 0.000 0.989 1582 T CB 1.569 70.478 68.868 0.068 0.000 1.058 1582 T HN 0.103 nan 8.240 nan 0.000 0.529 1583 S N 0.237 115.973 115.700 0.061 0.000 2.377 1583 S HA -0.086 4.381 4.470 -0.004 0.000 0.223 1583 S C 1.657 176.285 174.600 0.046 0.000 1.030 1583 S CA 0.723 58.947 58.200 0.040 0.000 0.970 1583 S CB -0.763 62.444 63.200 0.011 0.000 0.830 1583 S HN 0.744 nan 8.310 nan 0.000 0.473 1584 E N 0.842 121.081 120.200 0.066 0.000 2.114 1584 E HA -0.153 4.194 4.350 -0.004 0.000 0.199 1584 E C 1.690 178.356 176.600 0.109 0.000 1.008 1584 E CA 1.634 58.081 56.400 0.078 0.000 0.810 1584 E CB -0.629 29.134 29.700 0.105 0.000 0.739 1584 E HN 0.817 nan 8.360 nan 0.000 0.456 1585 Y N 0.700 121.010 120.300 0.017 0.000 2.337 1585 Y HA -0.099 4.448 4.550 -0.004 0.000 0.293 1585 Y C 2.056 177.961 175.900 0.008 0.000 1.123 1585 Y CA 1.324 59.437 58.100 0.021 0.000 1.201 1585 Y CB 0.092 38.564 38.460 0.020 0.000 1.011 1585 Y HN -0.125 nan 8.280 nan 0.000 0.545 1586 K N 0.751 121.236 120.400 0.141 0.000 2.032 1586 K HA -0.151 4.167 4.320 -0.004 0.000 0.209 1586 K C 1.668 178.234 176.600 -0.057 0.000 1.048 1586 K CA 2.089 58.407 56.287 0.053 0.000 0.927 1586 K CB -0.700 31.823 32.500 0.039 0.000 0.712 1586 K HN 0.312 nan 8.250 nan 0.000 0.441 1587 I N 0.682 121.198 120.570 -0.091 0.000 2.202 1587 I HA -0.170 3.998 4.170 -0.004 0.000 0.242 1587 I C 2.223 178.258 176.117 -0.137 0.000 1.091 1587 I CA 0.853 62.040 61.300 -0.188 0.000 1.368 1587 I CB -1.214 36.584 38.000 -0.336 0.000 1.058 1587 I HN 0.222 nan 8.210 nan 0.000 0.410 1588 L N 0.671 121.861 121.223 -0.055 0.000 2.093 1588 L HA -0.068 4.269 4.340 -0.004 0.000 0.208 1588 L C 1.016 177.799 176.870 -0.145 0.000 1.085 1588 L CA 1.567 56.428 54.840 0.035 0.000 0.755 1588 L CB -0.239 41.832 42.059 0.019 0.000 0.904 1588 L HN 0.263 nan 8.230 nan 0.000 0.435 1589 c N 1.799 120.193 118.600 -0.342 0.000 2.955 1589 c HA 0.367 4.935 4.570 -0.004 0.000 0.262 1589 c C -1.080 172.884 174.090 -0.209 0.000 1.279 1589 c CA -0.941 55.164 56.329 -0.374 0.000 1.615 1589 c CB 0.007 42.027 42.510 -0.816 0.000 1.755 1589 c HN 0.376 nan 8.230 nan 0.000 0.452 1590 P HA -0.066 nan 4.420 nan 0.000 0.223 1590 P C 1.136 178.409 177.300 -0.045 0.000 1.144 1590 P CA 1.560 64.623 63.100 -0.061 0.000 0.783 1590 P CB 0.299 31.970 31.700 -0.049 0.000 0.771 1591 G N -1.637 107.139 108.800 -0.041 0.000 3.453 1591 G HA2 0.468 4.425 3.960 -0.004 0.000 0.263 1591 G HA3 0.468 4.425 3.960 -0.004 0.000 0.263 1591 G C 0.705 175.598 174.900 -0.011 0.000 1.060 1591 G CA 0.283 45.343 45.100 -0.066 0.000 0.793 1591 G HN 0.572 nan 8.290 nan 0.000 0.532 1592 G N 0.289 109.114 108.800 0.042 0.000 2.593 1592 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.237 1592 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.237 1592 G C -0.184 174.839 174.900 0.204 0.000 1.312 1592 G CA -0.296 44.899 45.100 0.158 0.000 0.896 1592 G HN 0.367 nan 8.290 nan 0.000 0.574 1593 E N 1.802 122.163 120.200 0.268 0.000 2.415 1593 E HA 0.381 4.729 4.350 -0.004 0.000 0.260 1593 E C 1.372 178.116 176.600 0.239 0.000 1.016 1593 E CA 1.649 58.196 56.400 0.246 0.000 0.924 1593 E CB -0.037 29.784 29.700 0.202 0.000 0.961 1593 E HN 2.169 nan 8.360 nan 0.000 0.459 1594 G N 3.848 112.711 108.800 0.106 0.000 2.201 1594 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.212 1594 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.212 1594 G C -0.257 174.292 174.900 -0.585 0.000 0.994 1594 G CA -0.107 44.892 45.100 -0.168 0.000 0.644 1594 G HN 0.424 nan 8.290 nan 0.000 0.508 1595 F N 0.309 120.207 119.950 -0.087 0.000 2.599 1595 F HA 0.841 5.365 4.527 -0.004 0.000 0.311 1595 F C 0.378 176.123 175.800 -0.093 0.000 1.076 1595 F CA -0.866 57.074 58.000 -0.099 0.000 0.937 1595 F CB 1.776 40.714 39.000 -0.103 0.000 1.282 1595 F HN 0.367 nan 8.300 nan 0.000 0.460 1596 R N 0.556 121.099 120.500 0.072 0.000 2.867 1596 R HA 0.831 5.168 4.340 -0.004 0.000 0.268 1596 R C -3.411 172.913 176.300 0.040 0.000 1.014 1596 R CA -2.180 53.926 56.100 0.010 0.000 0.946 1596 R CB 2.074 32.346 30.300 -0.047 0.000 1.208 1596 R HN 0.216 nan 8.270 nan 0.000 0.477 1597 P HA 0.111 nan 4.420 nan 0.000 0.288 1597 P C -1.232 176.079 177.300 0.018 0.000 1.267 1597 P CA -0.703 62.413 63.100 0.027 0.000 0.815 1597 P CB 0.938 32.654 31.700 0.026 0.000 0.989 1598 N N 4.672 123.387 118.700 0.025 0.000 2.468 1598 N HA 0.008 4.746 4.740 -0.004 0.000 0.265 1598 N C -1.285 174.233 175.510 0.014 0.000 1.199 1598 N CA -1.392 51.668 53.050 0.018 0.000 0.928 1598 N CB 0.556 39.057 38.487 0.024 0.000 1.059 1598 N HN 0.222 nan 8.380 nan 0.000 0.467 1599 P HA -0.147 nan 4.420 nan 0.000 0.218 1599 P C 1.326 178.633 177.300 0.012 0.000 1.146 1599 P CA 1.277 64.380 63.100 0.004 0.000 0.813 1599 P CB 0.477 32.174 31.700 -0.005 0.000 0.778 1600 I N -0.337 120.240 120.570 0.013 0.000 2.512 1600 I HA -0.079 4.089 4.170 -0.004 0.000 0.247 1600 I C 2.446 178.575 176.117 0.019 0.000 1.094 1600 I CA 1.892 63.201 61.300 0.015 0.000 1.427 1600 I CB -0.841 37.167 38.000 0.012 0.000 1.149 1600 I HN 0.017 nan 8.210 nan 0.000 0.438 1601 T N -2.282 112.284 114.554 0.021 0.000 3.057 1601 T HA 0.112 4.459 4.350 -0.004 0.000 0.254 1601 T C 1.086 175.802 174.700 0.027 0.000 1.094 1601 T CA 0.434 62.548 62.100 0.024 0.000 1.088 1601 T CB 0.285 69.168 68.868 0.024 0.000 0.934 1601 T HN 0.084 nan 8.240 nan 0.000 0.497 1602 V N 0.491 120.421 119.914 0.027 0.000 3.710 1602 V HA -0.142 3.976 4.120 -0.004 0.000 0.214 1602 V C 0.034 176.144 176.094 0.027 0.000 0.429 1602 V CA 0.349 62.667 62.300 0.029 0.000 1.007 1602 V CB -2.433 29.409 31.823 0.031 0.000 1.117 1602 V HN 0.567 nan 8.190 nan 0.000 1.243 1603 I N 1.037 121.625 120.570 0.030 0.000 2.365 1603 I HA 0.364 4.531 4.170 -0.004 0.000 0.291 1603 I C 0.645 176.790 176.117 0.048 0.000 1.004 1603 I CA -0.822 60.498 61.300 0.034 0.000 1.311 1603 I CB 1.237 39.259 38.000 0.037 0.000 1.401 1603 I HN 0.171 nan 8.210 nan 0.000 0.491 1604 L N 6.863 128.114 121.223 0.047 0.000 2.499 1604 L HA 0.079 4.417 4.340 -0.004 0.000 0.273 1604 L C 0.625 177.589 176.870 0.156 0.000 1.195 1604 L CA 0.304 55.195 54.840 0.084 0.000 0.882 1604 L CB -0.009 42.061 42.059 0.018 0.000 1.133 1604 L HN 0.661 nan 8.230 nan 0.000 0.483 1605 E N 2.114 122.445 120.200 0.219 0.000 2.340 1605 E HA 0.227 4.575 4.350 -0.004 0.000 0.273 1605 E C -1.430 175.272 176.600 0.170 0.000 0.891 1605 E CA -1.002 55.531 56.400 0.222 0.000 0.757 1605 E CB 2.009 31.769 29.700 0.101 0.000 1.231 1605 E HN 0.395 nan 8.360 nan 0.000 0.439 1606 D N 2.810 123.210 120.400 -0.000 0.000 2.412 1606 D HA 0.057 4.694 4.640 -0.004 0.000 0.257 1606 D C -0.143 175.931 176.300 -0.376 0.000 1.217 1606 D CA 0.000 53.654 54.000 -0.577 0.000 0.897 1606 D CB 0.405 40.969 40.800 -0.393 0.000 1.132 1606 D HN 0.398 nan 8.370 nan 0.000 0.493 1607 I N 3.071 123.370 120.570 -0.451 0.000 2.710 1607 I HA -0.137 4.031 4.170 -0.004 0.000 0.286 1607 I C 0.906 176.885 176.117 -0.230 0.000 1.181 1607 I CA 0.342 61.484 61.300 -0.263 0.000 1.430 1607 I CB 0.442 38.296 38.000 -0.244 0.000 1.367 1607 I HN 0.315 nan 8.210 nan 0.000 0.577 1608 D N 5.572 125.875 120.400 -0.163 0.000 2.499 1608 D HA 0.150 4.787 4.640 -0.004 0.000 0.225 1608 D C 0.838 177.029 176.300 -0.181 0.000 1.124 1608 D CA -0.331 53.585 54.000 -0.140 0.000 0.938 1608 D CB 0.701 41.447 40.800 -0.090 0.000 1.014 1608 D HN 0.381 nan 8.370 nan 0.000 0.517 1609 E N 0.976 121.015 120.200 -0.267 0.000 2.097 1609 E HA -0.183 4.164 4.350 -0.004 0.000 0.196 1609 E C 1.978 178.367 176.600 -0.353 0.000 1.000 1609 E CA 1.125 57.280 56.400 -0.408 0.000 0.804 1609 E CB -0.278 28.907 29.700 -0.859 0.000 0.740 1609 E HN 0.539 nan 8.360 nan 0.000 0.454 1610 c N 0.579 119.013 118.600 -0.278 0.000 2.376 1610 c HA -0.238 4.329 4.570 -0.004 0.000 0.275 1610 c C 2.635 176.648 174.090 -0.128 0.000 1.200 1610 c CA 1.275 57.503 56.329 -0.168 0.000 1.756 1610 c CB -0.947 41.521 42.510 -0.069 0.000 2.050 1610 c HN 0.500 nan 8.230 nan 0.000 0.460 1611 Q N -0.171 119.565 119.800 -0.107 0.000 2.020 1611 Q HA -0.136 4.202 4.340 -0.004 0.000 0.198 1611 Q C 2.246 178.191 176.000 -0.092 0.000 0.974 1611 Q CA 1.304 57.058 55.803 -0.083 0.000 0.829 1611 Q CB -0.180 28.521 28.738 -0.063 0.000 0.894 1611 Q HN 0.675 nan 8.270 nan 0.000 0.433 1612 E N 0.070 120.207 120.200 -0.106 0.000 2.107 1612 E HA -0.044 4.303 4.350 -0.004 0.000 0.191 1612 E C 0.227 176.760 176.600 -0.112 0.000 0.982 1612 E CA 0.583 56.925 56.400 -0.096 0.000 0.809 1612 E CB 0.345 29.991 29.700 -0.089 0.000 0.756 1612 E HN 0.222 nan 8.360 nan 0.000 0.459 1613 L N 1.816 122.944 121.223 -0.159 0.000 2.825 1613 L HA 0.206 4.544 4.340 -0.004 0.000 0.236 1613 L C -1.829 174.929 176.870 -0.187 0.000 1.301 1613 L CA -1.131 53.606 54.840 -0.173 0.000 0.977 1613 L CB 0.821 42.751 42.059 -0.215 0.000 1.300 1613 L HN -0.048 nan 8.230 nan 0.000 0.486 1614 P HA -0.170 nan 4.420 nan 0.000 0.219 1614 P C 1.605 178.852 177.300 -0.088 0.000 1.146 1614 P CA 1.342 64.375 63.100 -0.111 0.000 0.808 1614 P CB 0.340 31.991 31.700 -0.082 0.000 0.779 1615 G N 1.210 109.961 108.800 -0.083 0.000 2.469 1615 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.220 1615 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.220 1615 G C 1.551 176.435 174.900 -0.026 0.000 1.136 1615 G CA 0.378 45.448 45.100 -0.050 0.000 0.759 1615 G HN 0.272 nan 8.290 nan 0.000 0.562 1616 L N -0.606 120.584 121.223 -0.055 0.000 2.651 1616 L HA 0.065 4.403 4.340 -0.004 0.000 0.236 1616 L C 1.039 177.979 176.870 0.116 0.000 1.173 1616 L CA -0.107 54.747 54.840 0.024 0.000 0.843 1616 L CB -0.291 41.718 42.059 -0.085 0.000 0.964 1616 L HN 0.346 nan 8.230 nan 0.000 0.454 1617 c N 0.205 118.837 118.600 0.055 0.000 2.945 1617 c HA 0.158 4.725 4.570 -0.004 0.000 0.216 1617 c C 0.370 174.471 174.090 0.018 0.000 1.319 1617 c CA -0.721 55.651 56.329 0.073 0.000 1.036 1617 c CB -0.562 42.020 42.510 0.119 0.000 1.871 1617 c HN 0.356 nan 8.230 nan 0.000 0.660 1618 Q N 0.615 120.418 119.800 0.006 0.000 2.289 1618 Q HA 0.401 4.739 4.340 -0.004 0.000 0.273 1618 Q C 1.337 177.313 176.000 -0.040 0.000 1.029 1618 Q CA 1.264 57.055 55.803 -0.019 0.000 0.896 1618 Q CB 0.900 29.629 28.738 -0.015 0.000 1.182 1618 Q HN 1.015 nan 8.270 nan 0.000 0.385 1619 G N 2.026 110.787 108.800 -0.065 0.000 2.179 1619 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.260 1619 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.260 1619 G C 0.275 175.109 174.900 -0.109 0.000 0.977 1619 G CA -0.210 44.822 45.100 -0.114 0.000 0.641 1619 G HN 0.884 nan 8.290 nan 0.000 0.533 1620 G N -0.931 107.835 108.800 -0.056 0.000 2.730 1620 G HA2 0.635 4.593 3.960 -0.004 0.000 0.289 1620 G HA3 0.635 4.593 3.960 -0.004 0.000 0.289 1620 G C -0.696 174.198 174.900 -0.010 0.000 1.341 1620 G CA -0.212 44.867 45.100 -0.035 0.000 0.932 1620 G HN 0.430 nan 8.290 nan 0.000 0.481 1621 K N -0.471 119.929 120.400 0.001 0.000 2.297 1621 K HA 0.383 4.701 4.320 -0.004 0.000 0.286 1621 K C -0.633 175.994 176.600 0.046 0.000 1.053 1621 K CA -0.479 55.816 56.287 0.014 0.000 0.940 1621 K CB 0.679 33.185 32.500 0.010 0.000 1.019 1621 K HN 0.418 nan 8.250 nan 0.000 0.475 1622 c N 7.079 125.711 118.600 0.052 0.000 2.295 1622 c HA 0.530 5.097 4.570 -0.004 0.000 0.331 1622 c C -0.574 173.574 174.090 0.097 0.000 1.280 1622 c CA -0.856 55.536 56.329 0.105 0.000 1.746 1622 c CB -0.464 42.081 42.510 0.059 0.000 2.328 1622 c HN 0.683 nan 8.230 nan 0.000 0.521 1623 I N 6.305 126.962 120.570 0.144 0.000 2.437 1623 I HA 0.244 4.411 4.170 -0.004 0.000 0.279 1623 I C 0.198 176.402 176.117 0.144 0.000 1.028 1623 I CA -0.254 61.110 61.300 0.107 0.000 1.142 1623 I CB 0.317 38.361 38.000 0.074 0.000 1.266 1623 I HN 0.724 nan 8.210 nan 0.000 0.461 1624 N N 4.189 122.955 118.700 0.111 0.000 2.454 1624 N HA 0.185 4.923 4.740 -0.004 0.000 0.260 1624 N C 0.222 175.796 175.510 0.107 0.000 1.218 1624 N CA 0.602 53.718 53.050 0.110 0.000 0.904 1624 N CB 0.718 39.231 38.487 0.042 0.000 1.065 1624 N HN 0.772 nan 8.380 nan 0.000 0.462 1625 T N -0.219 114.407 114.554 0.119 0.000 2.742 1625 T HA 0.404 4.751 4.350 -0.004 0.000 0.282 1625 T C -0.493 174.290 174.700 0.139 0.000 1.025 1625 T CA -0.774 61.403 62.100 0.130 0.000 1.020 1625 T CB 0.162 69.098 68.868 0.114 0.000 1.317 1625 T HN 0.193 nan 8.240 nan 0.000 0.538 1626 F N 1.708 121.689 119.950 0.051 0.000 2.494 1626 F HA 0.472 4.997 4.527 -0.004 0.000 0.369 1626 F C 1.595 177.452 175.800 0.096 0.000 1.098 1626 F CA 0.457 58.506 58.000 0.082 0.000 1.154 1626 F CB -0.473 38.599 39.000 0.121 0.000 1.103 1626 F HN 1.131 nan 8.300 nan 0.000 0.549 1627 G N 2.868 111.320 108.800 -0.579 0.000 2.189 1627 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.267 1627 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.267 1627 G C 0.357 175.139 174.900 -0.198 0.000 0.975 1627 G CA 0.450 45.239 45.100 -0.519 0.000 0.644 1627 G HN 0.994 nan 8.290 nan 0.000 0.537 1628 S N -1.668 113.985 115.700 -0.079 0.000 3.003 1628 S HA 0.895 5.362 4.470 -0.004 0.000 0.313 1628 S C -1.239 173.503 174.600 0.237 0.000 1.230 1628 S CA 0.394 58.648 58.200 0.089 0.000 0.977 1628 S CB 0.943 64.159 63.200 0.028 0.000 1.340 1628 S HN 1.813 nan 8.310 nan 0.000 0.608 1629 F N -0.205 119.726 119.950 -0.032 0.000 2.829 1629 F HA 0.633 5.158 4.527 -0.004 0.000 0.319 1629 F C -1.276 174.522 175.800 -0.004 0.000 1.153 1629 F CA -0.948 57.040 58.000 -0.020 0.000 0.912 1629 F CB 0.641 39.620 39.000 -0.034 0.000 1.292 1629 F HN 0.564 nan 8.300 nan 0.000 0.447 1630 Q N 0.562 120.328 119.800 -0.057 0.000 2.699 1630 Q HA 0.752 5.089 4.340 -0.004 0.000 0.240 1630 Q C -1.578 174.431 176.000 0.014 0.000 1.033 1630 Q CA -1.113 54.592 55.803 -0.162 0.000 0.938 1630 Q CB 2.401 31.111 28.738 -0.048 0.000 1.312 1630 Q HN 0.860 nan 8.270 nan 0.000 0.507 1631 c N -0.013 118.583 118.600 -0.006 0.000 3.046 1631 c HA 0.501 5.068 4.570 -0.004 0.000 0.388 1631 c C -1.827 172.279 174.090 0.026 0.000 1.041 1631 c CA -0.439 55.928 56.329 0.064 0.000 1.241 1631 c CB 1.084 43.658 42.510 0.107 0.000 1.638 1631 c HN 0.811 nan 8.230 nan 0.000 0.539 1632 R N 4.182 124.699 120.500 0.028 0.000 2.476 1632 R HA 0.589 4.926 4.340 -0.004 0.000 0.305 1632 R C -0.862 175.437 176.300 -0.001 0.000 0.965 1632 R CA -0.360 55.748 56.100 0.012 0.000 0.867 1632 R CB 1.401 31.707 30.300 0.011 0.000 1.176 1632 R HN 0.741 nan 8.270 nan 0.000 0.447 1633 c N 4.362 122.952 118.600 -0.017 0.000 2.466 1633 c HA 0.376 4.944 4.570 -0.004 0.000 0.379 1633 c C -1.504 172.557 174.090 -0.048 0.000 1.251 1633 c CA -1.201 55.104 56.329 -0.040 0.000 2.263 1633 c CB 0.357 42.831 42.510 -0.060 0.000 2.511 1633 c HN 0.606 nan 8.230 nan 0.000 0.573 1634 P HA 0.076 nan 4.420 nan 0.000 0.269 1634 P C -0.273 177.058 177.300 0.052 0.000 1.209 1634 P CA 0.236 63.347 63.100 0.018 0.000 0.776 1634 P CB 0.104 31.809 31.700 0.009 0.000 0.876 1635 T N 1.622 116.187 114.554 0.018 0.000 2.830 1635 T HA 0.179 4.526 4.350 -0.004 0.000 0.282 1635 T C 1.451 176.121 174.700 -0.050 0.000 1.024 1635 T CA 1.570 63.658 62.100 -0.021 0.000 1.144 1635 T CB -0.711 68.162 68.868 0.008 0.000 1.035 1635 T HN 0.890 nan 8.240 nan 0.000 0.507 1636 G N 1.860 110.542 108.800 -0.197 0.000 2.176 1636 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.253 1636 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.253 1636 G C -0.231 174.269 174.900 -0.667 0.000 0.979 1636 G CA -0.142 44.764 45.100 -0.324 0.000 0.641 1636 G HN 0.748 nan 8.290 nan 0.000 0.530 1637 Y N -1.180 118.791 120.300 -0.548 0.000 2.545 1637 Y HA 0.744 5.292 4.550 -0.002 0.000 0.348 1637 Y C -0.181 175.129 175.900 -0.982 0.000 1.002 1637 Y CA -1.318 56.499 58.100 -0.472 0.000 1.039 1637 Y CB 1.626 39.958 38.460 -0.213 0.000 1.271 1637 Y HN 0.116 nan 8.280 nan 0.000 0.467 1638 Y N 1.030 121.426 120.300 0.159 0.000 2.545 1638 Y HA 0.431 4.981 4.550 -0.001 0.000 0.348 1638 Y C -0.650 175.301 175.900 0.086 0.000 1.002 1638 Y CA -1.203 56.953 58.100 0.092 0.000 1.039 1638 Y CB 1.720 40.210 38.460 0.050 0.000 1.271 1638 Y HN 0.401 nan 8.280 nan 0.000 0.467 1639 L N 3.754 125.085 121.223 0.181 0.000 2.315 1639 L HA 0.234 4.572 4.340 -0.004 0.000 0.283 1639 L C -0.091 176.847 176.870 0.113 0.000 1.089 1639 L CA -0.164 54.747 54.840 0.119 0.000 0.833 1639 L CB 0.304 42.415 42.059 0.085 0.000 1.170 1639 L HN 0.735 nan 8.230 nan 0.000 0.442 1640 N N 4.676 123.435 118.700 0.097 0.000 2.402 1640 N HA -0.047 4.690 4.740 -0.004 0.000 0.259 1640 N C 0.796 176.347 175.510 0.068 0.000 1.167 1640 N CA -0.001 53.097 53.050 0.080 0.000 0.949 1640 N CB 0.783 39.314 38.487 0.073 0.000 1.212 1640 N HN 0.550 nan 8.380 nan 0.000 0.493 1641 E N 2.082 122.318 120.200 0.060 0.000 2.396 1641 E HA -0.148 4.200 4.350 -0.004 0.000 0.200 1641 E C 0.001 176.632 176.600 0.052 0.000 1.023 1641 E CA 0.921 57.352 56.400 0.052 0.000 0.857 1641 E CB 0.353 30.076 29.700 0.039 0.000 0.775 1641 E HN 0.640 nan 8.360 nan 0.000 0.525 1642 D N -0.996 119.435 120.400 0.051 0.000 2.323 1642 D HA -0.050 4.587 4.640 -0.004 0.000 0.218 1642 D C 1.934 178.265 176.300 0.053 0.000 0.973 1642 D CA 1.412 55.441 54.000 0.049 0.000 0.890 1642 D CB -0.133 40.692 40.800 0.041 0.000 1.011 1642 D HN 0.235 nan 8.370 nan 0.000 0.499 1643 T N -2.116 112.470 114.554 0.054 0.000 3.060 1643 T HA 0.107 4.455 4.350 -0.004 0.000 0.249 1643 T C 0.997 175.730 174.700 0.056 0.000 1.079 1643 T CA -0.187 61.944 62.100 0.052 0.000 1.013 1643 T CB 0.440 69.337 68.868 0.047 0.000 0.975 1643 T HN -0.172 nan 8.240 nan 0.000 0.518 1644 R N 0.023 120.561 120.500 0.064 0.000 3.770 1644 R HA -0.099 4.238 4.340 -0.004 0.000 0.305 1644 R C -0.781 175.553 176.300 0.057 0.000 1.184 1644 R CA 0.391 56.534 56.100 0.072 0.000 0.823 1644 R CB -2.677 27.670 30.300 0.079 0.000 1.285 1644 R HN 0.500 nan 8.270 nan 0.000 0.499 1645 V N -0.019 119.926 119.914 0.051 0.000 2.715 1645 V HA 0.267 4.385 4.120 -0.004 0.000 0.310 1645 V C 0.973 177.094 176.094 0.044 0.000 1.054 1645 V CA -0.815 61.507 62.300 0.036 0.000 0.928 1645 V CB 2.476 34.318 31.823 0.032 0.000 1.007 1645 V HN 0.233 nan 8.190 nan 0.000 0.437 1646 c N 3.980 122.591 118.600 0.018 0.000 2.492 1646 c HA 0.456 5.024 4.570 -0.004 0.000 0.362 1646 c C 0.482 174.623 174.090 0.086 0.000 1.207 1646 c CA 0.329 56.676 56.329 0.030 0.000 1.626 1646 c CB -2.315 40.171 42.510 -0.040 0.000 2.239 1646 c HN 1.133 nan 8.230 nan 0.000 0.547 1647 D N 0.000 120.486 120.400 0.143 0.000 6.856 1647 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 1647 D CA 0.000 54.112 54.000 0.187 0.000 0.868 1647 D CB 0.000 40.983 40.800 0.304 0.000 0.688 1647 D HN 0.000 nan 8.370 nan 0.000 0.683