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 1uzp_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 0.000 174.706 174.700 0.010 0.000 1.109 1486 T CA 0.000 62.105 62.100 0.007 0.000 1.349 1486 T CB 0.000 68.872 68.868 0.006 0.000 0.612 1487 D N 0.761 121.169 120.400 0.013 0.000 2.372 1487 D HA 0.399 5.036 4.640 -0.004 0.000 0.243 1487 D C -0.200 176.111 176.300 0.019 0.000 1.121 1487 D CA 0.146 54.157 54.000 0.019 0.000 0.898 1487 D CB 0.784 41.597 40.800 0.022 0.000 1.202 1487 D HN 0.213 nan 8.370 nan 0.000 0.428 1488 V N 3.674 123.604 119.914 0.026 0.000 2.509 1488 V HA 0.169 4.286 4.120 -0.004 0.000 0.284 1488 V C 0.421 176.532 176.094 0.029 0.000 1.047 1488 V CA -0.760 61.553 62.300 0.023 0.000 0.952 1488 V CB 1.340 33.179 31.823 0.027 0.000 0.988 1488 V HN 0.569 nan 8.190 nan 0.000 0.469 1489 N N 3.309 122.015 118.700 0.011 0.000 2.521 1489 N HA 0.143 4.880 4.740 -0.004 0.000 0.236 1489 N C 0.721 176.213 175.510 -0.030 0.000 1.067 1489 N CA -0.253 52.798 53.050 0.002 0.000 0.939 1489 N CB 1.128 39.611 38.487 -0.007 0.000 1.201 1489 N HN 0.592 nan 8.380 nan 0.000 0.511 1490 E N 1.130 121.305 120.200 -0.040 0.000 2.418 1490 E HA -0.021 4.326 4.350 -0.004 0.000 0.197 1490 E C 1.311 177.751 176.600 -0.267 0.000 1.026 1490 E CA 0.540 56.852 56.400 -0.146 0.000 0.862 1490 E CB -0.131 29.466 29.700 -0.172 0.000 0.799 1490 E HN 0.604 nan 8.360 nan 0.000 0.518 1491 c N 0.312 118.785 118.600 -0.212 0.000 2.437 1491 c HA 0.003 4.570 4.570 -0.004 0.000 0.283 1491 c C 1.985 175.996 174.090 -0.131 0.000 1.424 1491 c CA 0.251 56.463 56.329 -0.195 0.000 1.782 1491 c CB -0.993 41.449 42.510 -0.115 0.000 1.833 1491 c HN 0.431 nan 8.230 nan 0.000 0.532 1492 L N 0.309 121.471 121.223 -0.100 0.000 2.554 1492 L HA 0.071 4.408 4.340 -0.004 0.000 0.226 1492 L C 0.694 177.518 176.870 -0.076 0.000 1.137 1492 L CA 0.551 55.348 54.840 -0.071 0.000 0.863 1492 L CB -0.524 41.505 42.059 -0.049 0.000 0.985 1492 L HN 0.308 nan 8.230 nan 0.000 0.451 1493 D N 0.692 121.030 120.400 -0.103 0.000 2.264 1493 D HA 0.138 4.776 4.640 -0.004 0.000 0.250 1493 D C -1.803 174.436 176.300 -0.102 0.000 1.113 1493 D CA -2.128 51.816 54.000 -0.094 0.000 0.871 1493 D CB 2.034 42.769 40.800 -0.108 0.000 1.167 1493 D HN -0.163 nan 8.370 nan 0.000 0.447 1494 P HA -0.030 nan 4.420 nan 0.000 0.225 1494 P C 1.076 178.334 177.300 -0.070 0.000 1.156 1494 P CA 1.026 64.085 63.100 -0.068 0.000 0.787 1494 P CB 0.119 31.790 31.700 -0.049 0.000 0.802 1495 T N -4.922 109.592 114.554 -0.066 0.000 3.113 1495 T HA 0.001 4.348 4.350 -0.004 0.000 0.263 1495 T C 0.765 175.424 174.700 -0.069 0.000 1.143 1495 T CA 0.435 62.503 62.100 -0.053 0.000 1.090 1495 T CB -1.384 67.463 68.868 -0.034 0.000 0.922 1495 T HN -0.028 nan 8.240 nan 0.000 0.521 1496 T N 2.413 116.891 114.554 -0.127 0.000 2.870 1496 T HA 0.296 4.643 4.350 -0.004 0.000 0.300 1496 T C 0.444 175.062 174.700 -0.137 0.000 0.989 1496 T CA -0.323 61.655 62.100 -0.204 0.000 1.139 1496 T CB -0.212 68.392 68.868 -0.440 0.000 0.920 1496 T HN 0.615 nan 8.240 nan 0.000 0.537 1497 c N 3.699 122.272 118.600 -0.045 0.000 2.877 1497 c HA -0.150 4.417 4.570 -0.004 0.000 0.269 1497 c C 0.829 174.902 174.090 -0.029 0.000 1.132 1497 c CA -0.875 55.461 56.329 0.012 0.000 2.588 1497 c CB -2.644 39.870 42.510 0.008 0.000 1.574 1497 c HN 0.792 nan 8.230 nan 0.000 0.439 1498 I N 2.653 123.213 120.570 -0.016 0.000 2.598 1498 I HA 0.134 4.302 4.170 -0.004 0.000 0.284 1498 I C 1.413 177.491 176.117 -0.066 0.000 1.140 1498 I CA 1.135 62.413 61.300 -0.036 0.000 1.420 1498 I CB 0.574 38.564 38.000 -0.016 0.000 1.387 1498 I HN 0.793 nan 8.210 nan 0.000 0.553 1499 S N 2.926 118.559 115.700 -0.112 0.000 3.380 1499 S HA -0.159 4.308 4.470 -0.004 0.000 0.300 1499 S C 0.241 174.679 174.600 -0.270 0.000 1.255 1499 S CA 0.855 58.923 58.200 -0.219 0.000 0.963 1499 S CB -1.398 61.664 63.200 -0.231 0.000 1.106 1499 S HN 1.080 nan 8.310 nan 0.000 0.629 1500 G N 0.154 108.861 108.800 -0.155 0.000 2.798 1500 G HA2 0.637 4.594 3.960 -0.004 0.000 0.286 1500 G HA3 0.637 4.594 3.960 -0.004 0.000 0.286 1500 G C -1.342 173.509 174.900 -0.082 0.000 1.389 1500 G CA -0.658 44.370 45.100 -0.120 0.000 0.894 1500 G HN 0.146 nan 8.290 nan 0.000 0.488 1501 N N -0.163 118.506 118.700 -0.053 0.000 2.476 1501 N HA 0.252 4.990 4.740 -0.004 0.000 0.257 1501 N C -0.784 174.723 175.510 -0.005 0.000 0.970 1501 N CA -0.197 52.831 53.050 -0.036 0.000 0.938 1501 N CB 1.771 40.239 38.487 -0.033 0.000 1.144 1501 N HN 0.494 nan 8.380 nan 0.000 0.500 1502 c N 3.267 121.857 118.600 -0.017 0.000 2.593 1502 c HA 0.439 5.006 4.570 -0.004 0.000 0.409 1502 c C 0.160 174.263 174.090 0.021 0.000 1.304 1502 c CA -0.070 56.263 56.329 0.005 0.000 2.007 1502 c CB -0.589 41.859 42.510 -0.103 0.000 2.614 1502 c HN 0.425 nan 8.230 nan 0.000 0.585 1503 V N 7.061 127.021 119.914 0.076 0.000 2.447 1503 V HA 0.280 4.397 4.120 -0.004 0.000 0.292 1503 V C -0.043 176.113 176.094 0.103 0.000 1.021 1503 V CA -0.548 61.789 62.300 0.062 0.000 0.850 1503 V CB 1.369 33.222 31.823 0.049 0.000 1.005 1503 V HN 0.930 nan 8.190 nan 0.000 0.426 1504 N N 3.540 122.285 118.700 0.075 0.000 2.479 1504 N HA 0.437 5.174 4.740 -0.004 0.000 0.257 1504 N C -0.030 175.527 175.510 0.078 0.000 1.232 1504 N CA 0.524 53.633 53.050 0.098 0.000 0.920 1504 N CB 1.106 39.623 38.487 0.050 0.000 1.105 1504 N HN 0.921 nan 8.380 nan 0.000 0.444 1505 T N -0.395 114.210 114.554 0.085 0.000 2.841 1505 T HA 0.584 4.931 4.350 -0.004 0.000 0.296 1505 T C -2.981 171.743 174.700 0.041 0.000 1.166 1505 T CA -1.912 60.216 62.100 0.047 0.000 1.007 1505 T CB 1.501 70.386 68.868 0.028 0.000 1.253 1505 T HN 0.201 nan 8.240 nan 0.000 0.511 1506 P HA 0.451 nan 4.420 nan 0.000 0.269 1506 P C 1.022 178.332 177.300 0.017 0.000 1.209 1506 P CA 1.603 64.715 63.100 0.019 0.000 0.776 1506 P CB 0.188 31.895 31.700 0.011 0.000 0.876 1507 G N 1.377 110.188 108.800 0.018 0.000 2.509 1507 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.256 1507 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.256 1507 G C 0.898 175.816 174.900 0.031 0.000 1.152 1507 G CA 0.363 45.469 45.100 0.011 0.000 0.951 1507 G HN 0.631 nan 8.290 nan 0.000 0.559 1508 S N -0.144 115.558 115.700 0.003 0.000 2.574 1508 S HA 0.719 5.186 4.470 -0.004 0.000 0.160 1508 S C 0.485 175.165 174.600 0.132 0.000 1.125 1508 S CA 1.772 59.998 58.200 0.043 0.000 1.836 1508 S CB 0.154 63.254 63.200 -0.166 0.000 0.514 1508 S HN 2.366 nan 8.310 nan 0.000 0.411 1509 Y N -0.721 119.577 120.300 -0.004 0.000 2.779 1509 Y HA 0.733 5.281 4.550 -0.004 0.000 0.340 1509 Y C -1.313 174.584 175.900 -0.005 0.000 1.252 1509 Y CA -2.055 56.042 58.100 -0.005 0.000 1.072 1509 Y CB 0.254 38.710 38.460 -0.007 0.000 1.343 1509 Y HN 0.701 nan 8.280 nan 0.000 0.450 1510 I N -0.851 119.793 120.570 0.123 0.000 2.693 1510 I HA 0.823 4.991 4.170 -0.004 0.000 0.303 1510 I C -1.124 175.114 176.117 0.203 0.000 1.025 1510 I CA -1.218 60.115 61.300 0.055 0.000 1.086 1510 I CB 1.919 39.933 38.000 0.024 0.000 1.268 1510 I HN 0.736 nan 8.210 nan 0.000 0.440 1511 c N 3.756 122.440 118.600 0.140 0.000 2.281 1511 c HA 0.518 5.086 4.570 -0.004 0.000 0.325 1511 c C -0.293 173.833 174.090 0.061 0.000 1.282 1511 c CA -0.087 56.320 56.329 0.131 0.000 1.640 1511 c CB -0.051 42.539 42.510 0.132 0.000 2.288 1511 c HN 0.761 nan 8.230 nan 0.000 0.507 1512 D N 1.915 122.340 120.400 0.040 0.000 2.317 1512 D HA 0.362 4.999 4.640 -0.004 0.000 0.234 1512 D C -0.423 175.879 176.300 0.005 0.000 1.112 1512 D CA -0.078 53.936 54.000 0.023 0.000 0.840 1512 D CB 0.715 41.524 40.800 0.016 0.000 1.078 1512 D HN 0.565 nan 8.370 nan 0.000 0.486 1513 c N 5.188 123.799 118.600 0.018 0.000 2.401 1513 c HA 0.498 5.066 4.570 -0.004 0.000 0.365 1513 c C -1.762 172.339 174.090 0.018 0.000 1.250 1513 c CA -1.244 55.092 56.329 0.011 0.000 2.131 1513 c CB 0.647 43.206 42.510 0.080 0.000 2.445 1513 c HN 0.601 nan 8.230 nan 0.000 0.550 1514 P HA 0.243 nan 4.420 nan 0.000 0.272 1514 P C -2.622 174.786 177.300 0.179 0.000 1.240 1514 P CA -0.863 62.239 63.100 0.004 0.000 0.791 1514 P CB -0.300 31.308 31.700 -0.154 0.000 0.978 1515 P HA -0.040 nan 4.420 nan 0.000 0.262 1515 P C -0.226 177.212 177.300 0.229 0.000 1.182 1515 P CA 1.042 64.240 63.100 0.162 0.000 0.761 1515 P CB 0.009 31.775 31.700 0.111 0.000 0.795 1516 D N -0.564 119.912 120.400 0.126 0.000 2.876 1516 D HA -0.167 4.471 4.640 -0.004 0.000 0.196 1516 D C -0.298 175.909 176.300 -0.155 0.000 1.014 1516 D CA 1.166 55.156 54.000 -0.016 0.000 1.012 1516 D CB -1.591 39.160 40.800 -0.083 0.000 1.080 1516 D HN 0.284 nan 8.370 nan 0.000 0.438 1517 F N 0.908 120.849 119.950 -0.015 0.000 2.523 1517 F HA 0.510 5.034 4.527 -0.004 0.000 0.329 1517 F C 0.808 176.602 175.800 -0.010 0.000 1.061 1517 F CA -0.682 57.304 58.000 -0.023 0.000 0.967 1517 F CB 1.504 40.487 39.000 -0.028 0.000 1.218 1517 F HN -0.177 nan 8.300 nan 0.000 0.480 1518 E N 1.104 121.407 120.200 0.172 0.000 2.367 1518 E HA 0.553 4.900 4.350 -0.004 0.000 0.273 1518 E C -1.868 174.789 176.600 0.095 0.000 0.903 1518 E CA -1.178 55.282 56.400 0.100 0.000 0.764 1518 E CB 2.204 31.934 29.700 0.050 0.000 1.252 1518 E HN 0.460 nan 8.360 nan 0.000 0.446 1519 L N 3.412 124.674 121.223 0.066 0.000 2.416 1519 L HA 0.165 4.502 4.340 -0.004 0.000 0.272 1519 L C 0.119 177.014 176.870 0.041 0.000 1.161 1519 L CA -0.025 54.846 54.840 0.052 0.000 0.845 1519 L CB 0.418 42.499 42.059 0.036 0.000 1.119 1519 L HN 0.725 nan 8.230 nan 0.000 0.464 1520 N N 4.705 123.429 118.700 0.040 0.000 2.381 1520 N HA 0.179 4.917 4.740 -0.004 0.000 0.254 1520 N C -2.160 173.362 175.510 0.019 0.000 1.264 1520 N CA -1.179 51.889 53.050 0.030 0.000 0.942 1520 N CB -0.042 38.464 38.487 0.031 0.000 1.190 1520 N HN 0.365 nan 8.380 nan 0.000 0.495 1521 P HA -0.142 nan 4.420 nan 0.000 0.216 1521 P C 1.009 178.311 177.300 0.003 0.000 1.154 1521 P CA 2.364 65.468 63.100 0.008 0.000 0.865 1521 P CB -0.198 31.506 31.700 0.007 0.000 0.789 1522 T N -4.490 110.068 114.554 0.006 0.000 3.148 1522 T HA 0.127 4.474 4.350 -0.004 0.000 0.253 1522 T C 0.736 175.433 174.700 -0.004 0.000 1.134 1522 T CA -0.273 61.828 62.100 0.002 0.000 1.051 1522 T CB -0.753 68.121 68.868 0.009 0.000 0.959 1522 T HN 0.059 nan 8.240 nan 0.000 0.525 1523 R N -0.188 120.313 120.500 0.002 0.000 3.651 1523 R HA -0.127 4.210 4.340 -0.004 0.000 0.292 1523 R C 0.839 177.159 176.300 0.032 0.000 1.161 1523 R CA 0.692 56.791 56.100 -0.001 0.000 0.787 1523 R CB -2.668 27.603 30.300 -0.048 0.000 1.249 1523 R HN 0.615 nan 8.270 nan 0.000 0.476 1524 V N -4.103 115.845 119.914 0.056 0.000 3.578 1524 V HA 0.571 4.689 4.120 -0.004 0.000 0.290 1524 V C 0.798 176.942 176.094 0.084 0.000 1.376 1524 V CA 0.891 63.251 62.300 0.100 0.000 1.083 1524 V CB 1.279 33.150 31.823 0.080 0.000 0.911 1524 V HN 0.468 nan 8.190 nan 0.000 0.433 1525 G N -1.470 107.367 108.800 0.062 0.000 2.441 1525 G HA2 0.471 4.429 3.960 -0.004 0.000 0.294 1525 G HA3 0.471 4.429 3.960 -0.004 0.000 0.294 1525 G C -1.618 173.311 174.900 0.049 0.000 1.393 1525 G CA -0.043 45.084 45.100 0.044 0.000 0.796 1525 G HN 0.228 nan 8.290 nan 0.000 0.494 1526 c N 0.218 118.845 118.600 0.045 0.000 2.456 1526 c HA 0.911 5.478 4.570 -0.004 0.000 0.325 1526 c C 0.333 174.551 174.090 0.212 0.000 1.217 1526 c CA -0.456 55.935 56.329 0.104 0.000 1.687 1526 c CB 0.237 42.766 42.510 0.032 0.000 2.270 1526 c HN 1.088 nan 8.230 nan 0.000 0.499 1527 V N -0.517 119.554 119.914 0.260 0.000 3.049 1527 V HA 0.640 4.757 4.120 -0.004 0.000 0.309 1527 V C -1.257 174.855 176.094 0.031 0.000 1.148 1527 V CA -0.437 61.987 62.300 0.206 0.000 0.990 1527 V CB 2.028 33.891 31.823 0.066 0.000 1.039 1527 V HN 0.761 nan 8.190 nan 0.000 0.430 1528 D N 2.384 122.621 120.400 -0.272 0.000 2.359 1528 D HA 0.375 5.013 4.640 -0.004 0.000 0.230 1528 D C 1.017 177.162 176.300 -0.258 0.000 1.118 1528 D CA 0.427 54.117 54.000 -0.516 0.000 0.844 1528 D CB 1.872 42.107 40.800 -0.941 0.000 1.059 1528 D HN 0.972 nan 8.370 nan 0.000 0.493 1529 T N 0.663 115.131 114.554 -0.145 0.000 3.105 1529 T HA 0.238 4.585 4.350 -0.004 0.000 0.253 1529 T C 0.984 175.672 174.700 -0.020 0.000 1.047 1529 T CA -0.394 61.666 62.100 -0.067 0.000 0.944 1529 T CB 0.207 69.059 68.868 -0.027 0.000 1.016 1529 T HN 0.176 nan 8.240 nan 0.000 0.544 1530 R N 1.191 121.686 120.500 -0.008 0.000 2.726 1530 R HA 0.573 4.910 4.340 -0.004 0.000 0.272 1530 R C -0.261 176.186 176.300 0.246 0.000 1.097 1530 R CA -0.278 55.900 56.100 0.130 0.000 1.198 1530 R CB 0.375 30.823 30.300 0.247 0.000 1.114 1530 R HN 0.125 nan 8.270 nan 0.000 0.550 1531 S N -0.928 114.930 115.700 0.263 0.000 2.532 1531 S HA 0.796 5.263 4.470 -0.004 0.000 0.301 1531 S C -0.413 174.282 174.600 0.157 0.000 1.083 1531 S CA -0.653 57.695 58.200 0.247 0.000 1.025 1531 S CB 2.195 65.448 63.200 0.089 0.000 1.056 1531 S HN 0.774 nan 8.310 nan 0.000 0.494 1532 G N 1.761 110.600 108.800 0.064 0.000 2.559 1532 G HA2 0.415 4.372 3.960 -0.004 0.000 0.291 1532 G HA3 0.415 4.372 3.960 -0.004 0.000 0.291 1532 G C -1.957 172.663 174.900 -0.468 0.000 1.424 1532 G CA -0.855 43.903 45.100 -0.571 0.000 0.786 1532 G HN 0.510 nan 8.290 nan 0.000 0.485 1533 N N -1.098 117.259 118.700 -0.572 0.000 2.515 1533 N HA 0.464 5.201 4.740 -0.004 0.000 0.279 1533 N C -0.779 174.378 175.510 -0.589 0.000 1.164 1533 N CA -0.154 52.596 53.050 -0.501 0.000 0.982 1533 N CB 1.789 39.964 38.487 -0.521 0.000 1.170 1533 N HN 0.578 nan 8.380 nan 0.000 0.474 1534 c N 2.590 120.901 118.600 -0.482 0.000 2.351 1534 c HA 0.608 5.176 4.570 -0.004 0.000 0.326 1534 c C -1.112 172.669 174.090 -0.515 0.000 1.272 1534 c CA -0.565 55.616 56.329 -0.248 0.000 1.650 1534 c CB -1.330 41.163 42.510 -0.030 0.000 2.257 1534 c HN 0.590 nan 8.230 nan 0.000 0.505 1535 Y N 4.505 124.835 120.300 0.050 0.000 2.429 1535 Y HA 0.466 5.013 4.550 -0.005 0.000 0.342 1535 Y C 0.530 176.455 175.900 0.041 0.000 1.004 1535 Y CA -0.865 57.252 58.100 0.028 0.000 1.075 1535 Y CB 1.364 39.833 38.460 0.015 0.000 1.214 1535 Y HN 0.536 nan 8.280 nan 0.000 0.455 1536 L N 1.247 122.578 121.223 0.180 0.000 2.446 1536 L HA 0.225 4.562 4.340 -0.004 0.000 0.219 1536 L C -0.466 176.475 176.870 0.117 0.000 1.116 1536 L CA 1.304 56.216 54.840 0.120 0.000 0.844 1536 L CB -0.168 41.942 42.059 0.084 0.000 0.970 1536 L HN 0.596 nan 8.230 nan 0.000 0.457 1537 D N -0.891 119.588 120.400 0.131 0.000 2.645 1537 D HA 0.630 5.268 4.640 -0.004 0.000 0.228 1537 D C -0.540 175.787 176.300 0.045 0.000 1.148 1537 D CA -0.176 53.872 54.000 0.079 0.000 0.860 1537 D CB 2.470 43.304 40.800 0.057 0.000 1.548 1537 D HN 0.045 nan 8.370 nan 0.000 0.460 1550 S N 2.526 118.058 115.700 -0.281 0.000 2.625 1550 S HA 0.759 5.226 4.470 -0.004 0.000 0.271 1550 S C -0.542 174.180 174.600 0.204 0.000 1.161 1550 S CA -0.349 57.833 58.200 -0.031 0.000 0.820 1550 S CB 1.400 64.586 63.200 -0.024 0.000 1.137 1550 S HN 1.233 nan 8.310 nan 0.000 0.470 1551 N N 0.350 119.169 118.700 0.199 0.000 2.725 1551 N HA -0.172 4.565 4.740 -0.004 0.000 0.256 1551 N C -0.562 175.053 175.510 0.175 0.000 1.087 1551 N CA 0.551 53.695 53.050 0.157 0.000 0.690 1551 N CB -0.753 37.799 38.487 0.108 0.000 0.891 1551 N HN 0.815 nan 8.380 nan 0.000 0.553 1552 E N 1.371 121.663 120.200 0.153 0.000 2.480 1552 E HA 0.021 4.368 4.350 -0.004 0.000 0.258 1552 E C 1.394 177.927 176.600 -0.112 0.000 0.984 1552 E CA 0.384 56.712 56.400 -0.121 0.000 0.930 1552 E CB 0.460 30.082 29.700 -0.129 0.000 0.936 1552 E HN 0.544 nan 8.360 nan 0.000 0.466 1553 I N 1.257 121.730 120.570 -0.161 0.000 4.227 1553 I HA 0.468 4.636 4.170 -0.004 0.000 0.334 1553 I C 0.578 176.616 176.117 -0.131 0.000 1.341 1553 I CA -0.482 60.753 61.300 -0.109 0.000 1.123 1553 I CB 1.005 38.959 38.000 -0.076 0.000 1.097 1553 I HN 0.368 nan 8.210 nan 0.000 0.399 1554 G N 0.867 109.563 108.800 -0.173 0.000 2.742 1554 G HA2 0.603 4.561 3.960 -0.004 0.000 0.296 1554 G HA3 0.603 4.561 3.960 -0.004 0.000 0.296 1554 G C -1.691 173.107 174.900 -0.170 0.000 1.436 1554 G CA -0.413 44.602 45.100 -0.142 0.000 0.928 1554 G HN -0.121 nan 8.290 nan 0.000 0.520 1555 V N 0.624 120.466 119.914 -0.120 0.000 2.540 1555 V HA 0.722 4.840 4.120 -0.004 0.000 0.302 1555 V C 1.063 177.114 176.094 -0.071 0.000 1.035 1555 V CA 0.525 62.755 62.300 -0.116 0.000 0.873 1555 V CB 1.298 33.065 31.823 -0.093 0.000 0.992 1555 V HN 2.132 nan 8.190 nan 0.000 0.428 1556 G N 3.712 112.471 108.800 -0.069 0.000 2.338 1556 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.296 1556 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.296 1556 G C -0.136 174.782 174.900 0.031 0.000 1.040 1556 G CA 0.556 45.643 45.100 -0.021 0.000 1.004 1556 G HN 1.450 nan 8.290 nan 0.000 0.509 1557 V N -2.526 117.443 119.914 0.091 0.000 3.019 1557 V HA 0.964 5.082 4.120 -0.004 0.000 0.317 1557 V C 0.732 176.986 176.094 0.268 0.000 1.094 1557 V CA -0.219 62.155 62.300 0.122 0.000 1.000 1557 V CB 1.705 33.571 31.823 0.072 0.000 1.060 1557 V HN 1.387 nan 8.190 nan 0.000 0.443 1558 S N 0.640 116.395 115.700 0.091 0.000 2.603 1558 S HA 0.305 4.772 4.470 -0.004 0.000 0.268 1558 S C 0.856 175.240 174.600 -0.360 0.000 1.317 1558 S CA 0.179 58.346 58.200 -0.054 0.000 1.012 1558 S CB 1.066 64.193 63.200 -0.123 0.000 0.926 1558 S HN 0.989 nan 8.310 nan 0.000 0.539 1559 K N 0.835 120.640 120.400 -0.991 0.000 2.097 1559 K HA -0.095 4.222 4.320 -0.004 0.000 0.206 1559 K C 2.190 178.432 176.600 -0.597 0.000 1.049 1559 K CA 1.263 56.708 56.287 -1.403 0.000 0.933 1559 K CB -0.796 30.727 32.500 -1.627 0.000 0.717 1559 K HN 0.784 nan 8.250 nan 0.000 0.442 1560 A N 0.370 122.940 122.820 -0.415 0.000 1.930 1560 A HA -0.107 4.210 4.320 -0.004 0.000 0.217 1560 A C 2.138 179.619 177.584 -0.171 0.000 1.175 1560 A CA 1.859 53.751 52.037 -0.241 0.000 0.627 1560 A CB -0.554 18.344 19.000 -0.169 0.000 0.815 1560 A HN 0.321 nan 8.150 nan 0.000 0.443 1561 S N -1.289 114.318 115.700 -0.154 0.000 2.383 1561 S HA -0.205 4.263 4.470 -0.004 0.000 0.229 1561 S C 2.009 176.559 174.600 -0.083 0.000 1.030 1561 S CA 1.313 59.452 58.200 -0.102 0.000 1.002 1561 S CB -0.729 62.425 63.200 -0.076 0.000 0.829 1561 S HN 0.788 nan 8.310 nan 0.000 0.467 1562 c N 0.534 119.087 118.600 -0.079 0.000 2.543 1562 c HA -0.004 4.564 4.570 -0.004 0.000 0.281 1562 c C 2.870 176.959 174.090 -0.002 0.000 1.276 1562 c CA 0.597 56.920 56.329 -0.010 0.000 1.700 1562 c CB -1.371 41.200 42.510 0.101 0.000 2.093 1562 c HN 0.678 nan 8.230 nan 0.000 0.488 1563 c N 0.554 119.132 118.600 -0.037 0.000 2.446 1563 c HA 0.010 4.578 4.570 -0.004 0.000 0.279 1563 c C 2.550 176.674 174.090 0.057 0.000 1.366 1563 c CA 0.904 57.247 56.329 0.023 0.000 1.763 1563 c CB -1.826 40.678 42.510 -0.011 0.000 1.929 1563 c HN 0.807 nan 8.230 nan 0.000 0.509 1564 c N 0.012 118.596 118.600 -0.027 0.000 2.576 1564 c HA 0.125 4.693 4.570 -0.004 0.000 0.267 1564 c C 1.985 176.105 174.090 0.049 0.000 1.364 1564 c CA 0.324 56.646 56.329 -0.011 0.000 1.723 1564 c CB -1.898 40.552 42.510 -0.099 0.000 1.778 1564 c HN 0.712 nan 8.230 nan 0.000 0.572 1565 S N -0.072 115.646 115.700 0.031 0.000 3.339 1565 S HA 0.456 4.924 4.470 -0.004 0.000 0.221 1565 S C 0.717 175.363 174.600 0.076 0.000 1.059 1565 S CA -0.219 57.999 58.200 0.030 0.000 1.365 1565 S CB 0.037 63.215 63.200 -0.036 0.000 1.065 1565 S HN 0.346 nan 8.310 nan 0.000 0.618 1566 L N 1.423 122.686 121.223 0.066 0.000 2.611 1566 L HA 0.339 4.676 4.340 -0.004 0.000 0.229 1566 L C 1.254 178.170 176.870 0.076 0.000 1.137 1566 L CA -0.213 54.681 54.840 0.090 0.000 0.901 1566 L CB -0.774 41.361 42.059 0.126 0.000 1.098 1566 L HN 0.568 nan 8.230 nan 0.000 0.456 1567 G N -0.066 108.773 108.800 0.066 0.000 2.491 1567 G HA2 0.141 4.099 3.960 -0.004 0.000 0.242 1567 G HA3 0.141 4.099 3.960 -0.004 0.000 0.242 1567 G C 0.677 175.646 174.900 0.115 0.000 1.266 1567 G CA -0.247 44.905 45.100 0.087 0.000 0.844 1567 G HN 0.010 nan 8.290 nan 0.000 0.571 1568 K N 0.020 120.501 120.400 0.135 0.000 2.399 1568 K HA 0.402 4.720 4.320 -0.004 0.000 0.196 1568 K C 0.656 177.352 176.600 0.160 0.000 1.103 1568 K CA 0.523 56.888 56.287 0.131 0.000 0.986 1568 K CB 1.216 33.780 32.500 0.107 0.000 0.952 1568 K HN 0.610 nan 8.250 nan 0.000 0.541 1569 A N 0.140 123.095 122.820 0.224 0.000 2.606 1569 A HA 0.667 4.984 4.320 -0.004 0.000 0.293 1569 A C -2.211 175.633 177.584 0.433 0.000 1.082 1569 A CA -0.653 51.551 52.037 0.277 0.000 0.685 1569 A CB 1.207 20.330 19.000 0.205 0.000 1.284 1569 A HN 0.199 nan 8.150 nan 0.000 0.408 1570 W N 0.606 122.019 121.300 0.188 0.000 3.167 1570 W HA 0.539 5.196 4.660 -0.005 0.000 0.324 1570 W C 0.320 176.936 176.519 0.161 0.000 1.230 1570 W CA 0.892 58.333 57.345 0.159 0.000 1.184 1570 W CB 1.433 30.922 29.460 0.048 0.000 1.414 1570 W HN 2.277 nan 8.180 nan 0.000 0.551 1571 G N 1.805 110.030 108.800 -0.958 0.000 2.860 1571 G HA2 0.280 4.238 3.960 -0.004 0.000 0.553 1571 G HA3 0.280 4.238 3.960 -0.004 0.000 0.553 1571 G C -0.457 174.243 174.900 -0.334 0.000 1.439 1571 G CA -0.099 44.358 45.100 -1.071 0.000 0.879 1571 G HN 1.663 nan 8.290 nan 0.000 0.545 1572 T N -0.528 113.839 114.554 -0.312 0.000 2.965 1572 T HA 0.650 4.997 4.350 -0.004 0.000 0.306 1572 T C -2.076 172.553 174.700 -0.118 0.000 0.991 1572 T CA -0.816 61.193 62.100 -0.151 0.000 1.001 1572 T CB 1.700 70.499 68.868 -0.114 0.000 0.984 1572 T HN 0.705 nan 8.240 nan 0.000 0.446 1573 P HA 0.283 nan 4.420 nan 0.000 0.268 1573 P C 0.081 177.355 177.300 -0.043 0.000 1.205 1573 P CA -0.600 62.469 63.100 -0.052 0.000 0.771 1573 P CB 0.242 31.929 31.700 -0.022 0.000 0.858 1574 c N 3.008 121.574 118.600 -0.058 0.000 2.517 1574 c HA -0.013 4.554 4.570 -0.004 0.000 0.403 1574 c C 0.423 174.543 174.090 0.050 0.000 1.467 1574 c CA 0.318 56.627 56.329 -0.033 0.000 1.542 1574 c CB -1.795 40.652 42.510 -0.106 0.000 2.482 1574 c HN 0.502 nan 8.230 nan 0.000 0.610 1575 E N 4.957 125.244 120.200 0.145 0.000 2.176 1575 E HA 0.285 4.633 4.350 -0.004 0.000 0.267 1575 E C -0.433 176.282 176.600 0.192 0.000 0.893 1575 E CA -0.366 56.147 56.400 0.188 0.000 0.761 1575 E CB 1.647 31.527 29.700 0.301 0.000 1.133 1575 E HN 0.781 nan 8.360 nan 0.000 0.409 1576 M N 2.880 122.559 119.600 0.133 0.000 2.217 1576 M HA 0.164 4.642 4.480 -0.004 0.000 0.354 1576 M C -0.589 175.791 176.300 0.133 0.000 1.225 1576 M CA -0.279 55.094 55.300 0.122 0.000 1.137 1576 M CB 0.425 33.076 32.600 0.084 0.000 1.576 1576 M HN 0.579 nan 8.290 nan 0.000 0.461 1577 c N 6.952 125.637 118.600 0.141 0.000 2.662 1577 c HA 0.296 4.864 4.570 -0.004 0.000 0.420 1577 c C -1.624 172.545 174.090 0.133 0.000 1.314 1577 c CA -0.850 55.560 56.329 0.134 0.000 1.963 1577 c CB -0.628 41.967 42.510 0.142 0.000 2.686 1577 c HN 0.602 nan 8.230 nan 0.000 0.609 1578 P HA 0.263 nan 4.420 nan 0.000 0.272 1578 P C -0.570 176.828 177.300 0.165 0.000 1.223 1578 P CA 0.052 63.250 63.100 0.162 0.000 0.784 1578 P CB 0.580 32.395 31.700 0.191 0.000 0.923 1579 A N 2.278 125.144 122.820 0.077 0.000 2.445 1579 A HA 0.182 4.499 4.320 -0.004 0.000 0.242 1579 A C 1.575 179.069 177.584 -0.149 0.000 1.075 1579 A CA -0.085 51.940 52.037 -0.020 0.000 0.777 1579 A CB -0.174 18.814 19.000 -0.020 0.000 1.013 1579 A HN 0.509 nan 8.150 nan 0.000 0.493 1580 V N 0.108 119.780 119.914 -0.403 0.000 3.026 1580 V HA -0.126 3.991 4.120 -0.004 0.000 0.265 1580 V C 1.139 176.946 176.094 -0.478 0.000 1.121 1580 V CA 1.978 63.724 62.300 -0.922 0.000 1.142 1580 V CB -1.120 30.226 31.823 -0.794 0.000 0.730 1580 V HN 0.936 nan 8.190 nan 0.000 0.503 1581 N N 1.250 119.832 118.700 -0.196 0.000 2.214 1581 N HA 0.042 4.780 4.740 -0.004 0.000 0.214 1581 N C 0.476 175.980 175.510 -0.009 0.000 1.132 1581 N CA 0.570 53.573 53.050 -0.078 0.000 0.856 1581 N CB 0.078 38.530 38.487 -0.058 0.000 1.020 1581 N HN 0.715 nan 8.380 nan 0.000 0.509 1582 T N -2.582 111.989 114.554 0.028 0.000 2.912 1582 T HA 0.309 4.657 4.350 -0.004 0.000 0.280 1582 T C 1.398 176.150 174.700 0.088 0.000 0.989 1582 T CA -0.122 62.013 62.100 0.058 0.000 0.995 1582 T CB 1.488 70.397 68.868 0.068 0.000 1.077 1582 T HN 0.092 nan 8.240 nan 0.000 0.531 1583 S N 0.279 116.013 115.700 0.056 0.000 2.399 1583 S HA -0.142 4.325 4.470 -0.004 0.000 0.231 1583 S C 1.596 176.224 174.600 0.045 0.000 1.022 1583 S CA 0.994 59.217 58.200 0.038 0.000 0.983 1583 S CB -0.725 62.482 63.200 0.012 0.000 0.803 1583 S HN 0.774 nan 8.310 nan 0.000 0.480 1584 E N 0.721 120.963 120.200 0.070 0.000 2.077 1584 E HA -0.088 4.260 4.350 -0.004 0.000 0.193 1584 E C 1.728 178.394 176.600 0.111 0.000 0.989 1584 E CA 1.394 57.843 56.400 0.081 0.000 0.800 1584 E CB -0.574 29.188 29.700 0.104 0.000 0.746 1584 E HN 0.784 nan 8.360 nan 0.000 0.452 1585 Y N 0.987 121.300 120.300 0.023 0.000 2.293 1585 Y HA -0.192 4.355 4.550 -0.004 0.000 0.291 1585 Y C 2.075 177.984 175.900 0.015 0.000 1.137 1585 Y CA 1.507 59.622 58.100 0.026 0.000 1.202 1585 Y CB 0.133 38.606 38.460 0.022 0.000 0.990 1585 Y HN -0.124 nan 8.280 nan 0.000 0.537 1586 K N 0.483 120.962 120.400 0.132 0.000 2.097 1586 K HA -0.125 4.192 4.320 -0.004 0.000 0.206 1586 K C 1.659 178.220 176.600 -0.064 0.000 1.049 1586 K CA 1.725 58.036 56.287 0.040 0.000 0.933 1586 K CB -0.551 31.974 32.500 0.041 0.000 0.717 1586 K HN 0.320 nan 8.250 nan 0.000 0.442 1587 I N 0.552 121.069 120.570 -0.087 0.000 2.286 1587 I HA -0.150 4.017 4.170 -0.004 0.000 0.245 1587 I C 2.112 178.152 176.117 -0.128 0.000 1.104 1587 I CA 0.794 61.982 61.300 -0.186 0.000 1.397 1587 I CB -0.926 36.886 38.000 -0.312 0.000 1.072 1587 I HN 0.212 nan 8.210 nan 0.000 0.417 1588 L N 0.503 121.710 121.223 -0.026 0.000 2.109 1588 L HA -0.053 4.284 4.340 -0.004 0.000 0.207 1588 L C 1.048 177.842 176.870 -0.126 0.000 1.086 1588 L CA 1.493 56.371 54.840 0.063 0.000 0.760 1588 L CB -0.129 41.939 42.059 0.016 0.000 0.910 1588 L HN 0.236 nan 8.230 nan 0.000 0.437 1589 c N 1.591 119.998 118.600 -0.322 0.000 3.075 1589 c HA 0.368 4.935 4.570 -0.004 0.000 0.262 1589 c C -1.088 172.883 174.090 -0.198 0.000 1.371 1589 c CA -0.996 55.120 56.329 -0.355 0.000 1.594 1589 c CB -0.183 41.843 42.510 -0.806 0.000 1.849 1589 c HN 0.361 nan 8.230 nan 0.000 0.475 1590 P HA -0.051 nan 4.420 nan 0.000 0.225 1590 P C 1.169 178.442 177.300 -0.045 0.000 1.148 1590 P CA 1.469 64.532 63.100 -0.062 0.000 0.779 1590 P CB 0.283 31.951 31.700 -0.053 0.000 0.780 1591 G N -1.365 107.411 108.800 -0.040 0.000 3.393 1591 G HA2 0.462 4.420 3.960 -0.004 0.000 0.255 1591 G HA3 0.462 4.420 3.960 -0.004 0.000 0.255 1591 G C 0.689 175.583 174.900 -0.011 0.000 1.097 1591 G CA 0.268 45.327 45.100 -0.067 0.000 0.780 1591 G HN 0.576 nan 8.290 nan 0.000 0.540 1592 G N 0.231 109.064 108.800 0.053 0.000 2.693 1592 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.226 1592 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.226 1592 G C -0.161 174.874 174.900 0.226 0.000 1.354 1592 G CA -0.134 45.068 45.100 0.171 0.000 0.873 1592 G HN 0.601 nan 8.290 nan 0.000 0.562 1593 E N 0.651 121.020 120.200 0.281 0.000 2.392 1593 E HA 0.404 4.752 4.350 -0.004 0.000 0.264 1593 E C 1.493 178.213 176.600 0.200 0.000 1.024 1593 E CA 1.216 57.764 56.400 0.246 0.000 0.903 1593 E CB -0.099 29.723 29.700 0.203 0.000 0.963 1593 E HN 2.344 nan 8.360 nan 0.000 0.432 1594 G N 3.095 111.921 108.800 0.043 0.000 2.195 1594 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.246 1594 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.246 1594 G C -0.254 174.267 174.900 -0.631 0.000 0.984 1594 G CA 0.185 45.130 45.100 -0.258 0.000 0.633 1594 G HN 0.428 nan 8.290 nan 0.000 0.525 1595 F N -0.067 119.824 119.950 -0.097 0.000 2.611 1595 F HA 0.885 5.410 4.527 -0.004 0.000 0.324 1595 F C 0.444 176.191 175.800 -0.089 0.000 1.061 1595 F CA -0.811 57.125 58.000 -0.107 0.000 0.954 1595 F CB 1.923 40.846 39.000 -0.127 0.000 1.301 1595 F HN 0.378 nan 8.300 nan 0.000 0.482 1596 R N -0.066 120.500 120.500 0.110 0.000 2.643 1596 R HA 0.676 5.013 4.340 -0.004 0.000 0.269 1596 R C -3.500 172.828 176.300 0.046 0.000 1.037 1596 R CA -2.126 53.992 56.100 0.032 0.000 0.894 1596 R CB 1.424 31.707 30.300 -0.028 0.000 1.238 1596 R HN 0.167 nan 8.270 nan 0.000 0.459 1597 P HA 0.053 nan 4.420 nan 0.000 0.275 1597 P C -0.898 176.416 177.300 0.024 0.000 1.227 1597 P CA -0.477 62.641 63.100 0.030 0.000 0.781 1597 P CB 0.658 32.374 31.700 0.027 0.000 0.906 1598 N N 4.258 122.977 118.700 0.030 0.000 2.454 1598 N HA -0.019 4.719 4.740 -0.004 0.000 0.260 1598 N C -1.489 174.032 175.510 0.018 0.000 1.218 1598 N CA -1.113 51.951 53.050 0.024 0.000 0.904 1598 N CB 0.437 38.941 38.487 0.029 0.000 1.065 1598 N HN 0.177 nan 8.380 nan 0.000 0.462 1599 P HA -0.062 nan 4.420 nan 0.000 0.221 1599 P C 0.967 178.275 177.300 0.014 0.000 1.145 1599 P CA 1.134 64.238 63.100 0.007 0.000 0.795 1599 P CB 0.349 32.047 31.700 -0.003 0.000 0.775 1600 I N -1.810 118.769 120.570 0.015 0.000 2.947 1600 I HA -0.040 4.127 4.170 -0.004 0.000 0.263 1600 I C 2.010 178.138 176.117 0.019 0.000 1.130 1600 I CA 1.534 62.843 61.300 0.016 0.000 1.448 1600 I CB -0.564 37.444 38.000 0.013 0.000 1.222 1600 I HN -0.019 nan 8.210 nan 0.000 0.453 1601 T N -2.213 112.353 114.554 0.021 0.000 3.044 1601 T HA 0.112 4.459 4.350 -0.004 0.000 0.250 1601 T C 1.140 175.855 174.700 0.025 0.000 1.081 1601 T CA 0.417 62.531 62.100 0.023 0.000 1.040 1601 T CB 0.268 69.150 68.868 0.023 0.000 0.962 1601 T HN 0.053 nan 8.240 nan 0.000 0.506 1602 V N 0.279 120.209 119.914 0.027 0.000 3.191 1602 V HA -0.201 3.916 4.120 -0.004 0.000 0.181 1602 V C 0.577 176.686 176.094 0.025 0.000 0.444 1602 V CA 0.787 63.103 62.300 0.028 0.000 1.114 1602 V CB -2.690 29.150 31.823 0.029 0.000 1.275 1602 V HN 0.684 nan 8.190 nan 0.000 1.153 1603 I N 0.744 121.331 120.570 0.029 0.000 2.474 1603 I HA 0.284 4.451 4.170 -0.004 0.000 0.287 1603 I C 0.632 176.775 176.117 0.043 0.000 1.048 1603 I CA -0.287 61.032 61.300 0.031 0.000 1.383 1603 I CB 1.103 39.124 38.000 0.035 0.000 1.412 1603 I HN 0.143 nan 8.210 nan 0.000 0.531 1604 L N 6.848 128.095 121.223 0.040 0.000 2.453 1604 L HA 0.139 4.477 4.340 -0.004 0.000 0.272 1604 L C 0.093 177.043 176.870 0.134 0.000 1.182 1604 L CA 0.561 55.441 54.840 0.067 0.000 0.858 1604 L CB 0.117 42.178 42.059 0.004 0.000 1.120 1604 L HN 0.623 nan 8.230 nan 0.000 0.474 1605 E N 0.926 121.242 120.200 0.193 0.000 2.367 1605 E HA 0.198 4.546 4.350 -0.004 0.000 0.273 1605 E C -1.414 175.340 176.600 0.258 0.000 0.903 1605 E CA -0.945 55.589 56.400 0.224 0.000 0.764 1605 E CB 2.132 31.901 29.700 0.115 0.000 1.252 1605 E HN 0.503 nan 8.360 nan 0.000 0.446 1606 D N 1.307 121.807 120.400 0.168 0.000 2.414 1606 D HA 0.081 4.719 4.640 -0.004 0.000 0.242 1606 D C -0.601 175.570 176.300 -0.217 0.000 1.129 1606 D CA 0.013 53.845 54.000 -0.280 0.000 0.885 1606 D CB 0.580 41.254 40.800 -0.211 0.000 1.198 1606 D HN 0.263 nan 8.370 nan 0.000 0.437 1607 I N 2.733 123.101 120.570 -0.337 0.000 2.496 1607 I HA 0.063 4.230 4.170 -0.004 0.000 0.285 1607 I C 0.399 176.419 176.117 -0.161 0.000 1.080 1607 I CA -0.146 61.038 61.300 -0.193 0.000 1.404 1607 I CB 0.865 38.753 38.000 -0.187 0.000 1.403 1607 I HN 0.394 nan 8.210 nan 0.000 0.539 1608 D N 6.147 126.483 120.400 -0.106 0.000 2.479 1608 D HA 0.095 4.733 4.640 -0.004 0.000 0.218 1608 D C 0.833 177.060 176.300 -0.121 0.000 1.131 1608 D CA -0.178 53.772 54.000 -0.083 0.000 0.916 1608 D CB 0.868 41.640 40.800 -0.048 0.000 1.022 1608 D HN 0.429 nan 8.370 nan 0.000 0.515 1609 E N 1.118 121.213 120.200 -0.176 0.000 2.153 1609 E HA -0.132 4.215 4.350 -0.004 0.000 0.194 1609 E C 1.911 178.338 176.600 -0.288 0.000 0.988 1609 E CA 1.108 57.311 56.400 -0.328 0.000 0.811 1609 E CB -0.009 29.284 29.700 -0.679 0.000 0.746 1609 E HN 0.556 nan 8.360 nan 0.000 0.466 1610 c N 0.378 118.875 118.600 -0.172 0.000 2.457 1610 c HA -0.079 4.489 4.570 -0.004 0.000 0.278 1610 c C 2.446 176.482 174.090 -0.089 0.000 1.309 1610 c CA 0.460 56.724 56.329 -0.109 0.000 1.735 1610 c CB -0.709 41.782 42.510 -0.031 0.000 1.992 1610 c HN 0.465 nan 8.230 nan 0.000 0.493 1611 Q N 0.503 120.256 119.800 -0.077 0.000 2.062 1611 Q HA -0.093 4.245 4.340 -0.004 0.000 0.196 1611 Q C 2.100 178.056 176.000 -0.073 0.000 0.967 1611 Q CA 1.096 56.862 55.803 -0.061 0.000 0.832 1611 Q CB -0.086 28.626 28.738 -0.044 0.000 0.899 1611 Q HN 0.709 nan 8.270 nan 0.000 0.442 1612 E N 0.130 120.275 120.200 -0.092 0.000 2.190 1612 E HA 0.030 4.378 4.350 -0.004 0.000 0.191 1612 E C 0.340 176.875 176.600 -0.108 0.000 0.978 1612 E CA 0.530 56.877 56.400 -0.088 0.000 0.839 1612 E CB 0.488 30.138 29.700 -0.082 0.000 0.787 1612 E HN 0.231 nan 8.360 nan 0.000 0.473 1613 L N 2.132 123.262 121.223 -0.155 0.000 2.732 1613 L HA 0.231 4.569 4.340 -0.004 0.000 0.246 1613 L C -1.905 174.852 176.870 -0.188 0.000 1.407 1613 L CA -1.172 53.565 54.840 -0.171 0.000 0.861 1613 L CB 1.042 42.977 42.059 -0.207 0.000 1.161 1613 L HN -0.104 nan 8.230 nan 0.000 0.510 1614 P HA -0.166 nan 4.420 nan 0.000 0.219 1614 P C 1.507 178.753 177.300 -0.091 0.000 1.146 1614 P CA 1.292 64.327 63.100 -0.108 0.000 0.808 1614 P CB 0.303 31.957 31.700 -0.077 0.000 0.779 1615 G N 0.152 108.899 108.800 -0.089 0.000 2.586 1615 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.215 1615 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.215 1615 G C 1.483 176.356 174.900 -0.046 0.000 1.128 1615 G CA 0.052 45.116 45.100 -0.060 0.000 0.774 1615 G HN 0.272 nan 8.290 nan 0.000 0.543 1616 L N -0.817 120.353 121.223 -0.088 0.000 2.552 1616 L HA 0.180 4.517 4.340 -0.004 0.000 0.227 1616 L C 1.072 177.984 176.870 0.070 0.000 1.146 1616 L CA -0.043 54.773 54.840 -0.040 0.000 0.858 1616 L CB 0.283 42.193 42.059 -0.249 0.000 0.969 1616 L HN 0.292 nan 8.230 nan 0.000 0.451 1617 c N 0.998 119.616 118.600 0.031 0.000 3.471 1617 c HA 0.221 4.789 4.570 -0.004 0.000 0.191 1617 c C 0.305 174.405 174.090 0.016 0.000 1.480 1617 c CA -0.824 55.545 56.329 0.068 0.000 1.281 1617 c CB -0.462 42.112 42.510 0.107 0.000 1.898 1617 c HN 0.228 nan 8.230 nan 0.000 0.533 1618 Q N 0.883 120.686 119.800 0.005 0.000 2.244 1618 Q HA 0.297 4.635 4.340 -0.004 0.000 0.276 1618 Q C 1.314 177.290 176.000 -0.040 0.000 1.122 1618 Q CA 1.441 57.233 55.803 -0.019 0.000 0.920 1618 Q CB 0.691 29.421 28.738 -0.014 0.000 1.186 1618 Q HN 1.137 nan 8.270 nan 0.000 0.393 1619 G N 2.262 111.025 108.800 -0.062 0.000 2.176 1619 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.253 1619 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.253 1619 G C 0.409 175.250 174.900 -0.099 0.000 0.979 1619 G CA -0.139 44.896 45.100 -0.109 0.000 0.641 1619 G HN 0.851 nan 8.290 nan 0.000 0.530 1620 G N -0.857 107.916 108.800 -0.046 0.000 2.932 1620 G HA2 0.645 4.602 3.960 -0.004 0.000 0.283 1620 G HA3 0.645 4.602 3.960 -0.004 0.000 0.283 1620 G C -0.646 174.251 174.900 -0.006 0.000 1.336 1620 G CA -0.146 44.940 45.100 -0.023 0.000 1.056 1620 G HN 0.418 nan 8.290 nan 0.000 0.522 1621 K N -0.802 119.603 120.400 0.010 0.000 2.213 1621 K HA 0.448 4.765 4.320 -0.004 0.000 0.270 1621 K C -1.092 175.536 176.600 0.048 0.000 1.002 1621 K CA -0.550 55.748 56.287 0.018 0.000 0.868 1621 K CB 1.239 33.747 32.500 0.014 0.000 1.093 1621 K HN 0.430 nan 8.250 nan 0.000 0.454 1622 c N 6.313 124.947 118.600 0.056 0.000 2.341 1622 c HA 0.623 5.191 4.570 -0.004 0.000 0.338 1622 c C -0.427 173.717 174.090 0.090 0.000 1.257 1622 c CA -0.692 55.701 56.329 0.106 0.000 1.883 1622 c CB -0.515 42.046 42.510 0.085 0.000 2.334 1622 c HN 0.820 nan 8.230 nan 0.000 0.524 1623 I N 5.455 126.097 120.570 0.120 0.000 2.418 1623 I HA 0.290 4.457 4.170 -0.004 0.000 0.287 1623 I C -0.344 175.850 176.117 0.127 0.000 1.008 1623 I CA -0.276 61.077 61.300 0.089 0.000 1.104 1623 I CB 1.421 39.458 38.000 0.062 0.000 1.264 1623 I HN 0.672 nan 8.210 nan 0.000 0.438 1624 N N 4.389 123.148 118.700 0.099 0.000 2.520 1624 N HA 0.368 5.106 4.740 -0.004 0.000 0.273 1624 N C -0.463 175.105 175.510 0.098 0.000 1.155 1624 N CA 0.051 53.165 53.050 0.107 0.000 0.967 1624 N CB 0.912 39.431 38.487 0.053 0.000 1.092 1624 N HN 0.735 nan 8.380 nan 0.000 0.457 1625 T N -0.013 114.604 114.554 0.106 0.000 2.907 1625 T HA 0.400 4.747 4.350 -0.004 0.000 0.290 1625 T C -0.350 174.421 174.700 0.119 0.000 1.066 1625 T CA -0.799 61.368 62.100 0.113 0.000 1.012 1625 T CB 0.319 69.242 68.868 0.093 0.000 1.184 1625 T HN 0.273 nan 8.240 nan 0.000 0.522 1626 F N 1.793 121.755 119.950 0.021 0.000 2.519 1626 F HA 0.444 4.968 4.527 -0.005 0.000 0.375 1626 F C 1.543 177.349 175.800 0.011 0.000 1.084 1626 F CA 0.714 58.740 58.000 0.045 0.000 1.147 1626 F CB -0.614 38.466 39.000 0.134 0.000 1.088 1626 F HN 1.150 nan 8.300 nan 0.000 0.555 1627 G N 2.864 111.252 108.800 -0.687 0.000 2.205 1627 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.261 1627 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.261 1627 G C 0.365 175.112 174.900 -0.255 0.000 0.980 1627 G CA 0.392 45.100 45.100 -0.653 0.000 0.632 1627 G HN 1.043 nan 8.290 nan 0.000 0.533 1628 S N -1.459 114.177 115.700 -0.107 0.000 3.287 1628 S HA 0.905 5.373 4.470 -0.004 0.000 0.324 1628 S C -1.164 173.555 174.600 0.199 0.000 1.205 1628 S CA 0.435 58.665 58.200 0.051 0.000 1.020 1628 S CB 0.854 64.040 63.200 -0.024 0.000 1.398 1628 S HN 1.763 nan 8.310 nan 0.000 0.679 1629 F N -0.102 119.824 119.950 -0.040 0.000 2.807 1629 F HA 0.723 5.248 4.527 -0.004 0.000 0.316 1629 F C -1.660 174.136 175.800 -0.006 0.000 1.162 1629 F CA -0.973 57.013 58.000 -0.024 0.000 0.910 1629 F CB 1.065 40.045 39.000 -0.034 0.000 1.314 1629 F HN 0.507 nan 8.300 nan 0.000 0.454 1630 Q N 1.169 120.920 119.800 -0.082 0.000 2.377 1630 Q HA 0.622 4.960 4.340 -0.004 0.000 0.271 1630 Q C -1.723 174.293 176.000 0.026 0.000 1.077 1630 Q CA -1.019 54.692 55.803 -0.153 0.000 0.820 1630 Q CB 2.727 31.436 28.738 -0.049 0.000 1.347 1630 Q HN 0.901 nan 8.270 nan 0.000 0.444 1631 c N 2.301 120.893 118.600 -0.013 0.000 2.397 1631 c HA 0.596 5.163 4.570 -0.004 0.000 0.325 1631 c C -1.133 172.982 174.090 0.041 0.000 1.201 1631 c CA -0.452 55.928 56.329 0.085 0.000 1.377 1631 c CB 0.468 43.073 42.510 0.158 0.000 2.038 1631 c HN 0.846 nan 8.230 nan 0.000 0.457 1632 R N 4.614 125.139 120.500 0.041 0.000 2.393 1632 R HA 0.550 4.887 4.340 -0.004 0.000 0.315 1632 R C -0.706 175.604 176.300 0.017 0.000 0.952 1632 R CA -0.345 55.772 56.100 0.027 0.000 0.842 1632 R CB 1.224 31.537 30.300 0.022 0.000 1.163 1632 R HN 0.758 nan 8.270 nan 0.000 0.450 1633 c N 4.635 123.241 118.600 0.011 0.000 2.539 1633 c HA 0.372 4.940 4.570 -0.004 0.000 0.392 1633 c C -1.329 172.748 174.090 -0.022 0.000 1.269 1633 c CA -1.153 55.168 56.329 -0.013 0.000 2.250 1633 c CB 0.312 42.810 42.510 -0.020 0.000 2.584 1633 c HN 0.630 nan 8.230 nan 0.000 0.589 1634 P HA 0.095 nan 4.420 nan 0.000 0.272 1634 P C -0.363 176.962 177.300 0.043 0.000 1.240 1634 P CA 0.103 63.213 63.100 0.018 0.000 0.791 1634 P CB 0.157 31.860 31.700 0.005 0.000 0.978 1635 T N 0.770 115.340 114.554 0.028 0.000 2.905 1635 T HA 0.273 4.621 4.350 -0.004 0.000 0.299 1635 T C 1.407 176.071 174.700 -0.060 0.000 1.024 1635 T CA 1.595 63.684 62.100 -0.019 0.000 1.151 1635 T CB -0.515 68.357 68.868 0.007 0.000 0.987 1635 T HN 0.856 nan 8.240 nan 0.000 0.535 1636 G N 2.047 110.703 108.800 -0.240 0.000 2.195 1636 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.246 1636 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.246 1636 G C -0.212 174.188 174.900 -0.833 0.000 0.984 1636 G CA -0.220 44.625 45.100 -0.424 0.000 0.633 1636 G HN 0.705 nan 8.290 nan 0.000 0.525 1637 Y N -0.841 119.089 120.300 -0.617 0.000 2.499 1637 Y HA 0.760 5.308 4.550 -0.002 0.000 0.347 1637 Y C -0.165 175.137 175.900 -0.997 0.000 0.987 1637 Y CA -1.287 56.476 58.100 -0.562 0.000 1.044 1637 Y CB 1.654 39.965 38.460 -0.247 0.000 1.245 1637 Y HN 0.126 nan 8.280 nan 0.000 0.461 1638 Y N 0.946 121.338 120.300 0.153 0.000 2.524 1638 Y HA 0.370 4.919 4.550 -0.001 0.000 0.347 1638 Y C -0.522 175.430 175.900 0.086 0.000 1.005 1638 Y CA -1.238 56.916 58.100 0.090 0.000 1.025 1638 Y CB 1.535 40.023 38.460 0.046 0.000 1.275 1638 Y HN 0.409 nan 8.280 nan 0.000 0.460 1639 L N 3.882 125.220 121.223 0.192 0.000 2.477 1639 L HA 0.070 4.407 4.340 -0.004 0.000 0.272 1639 L C 0.043 176.986 176.870 0.121 0.000 1.157 1639 L CA 0.222 55.139 54.840 0.129 0.000 0.889 1639 L CB 0.172 42.291 42.059 0.100 0.000 1.158 1639 L HN 0.736 nan 8.230 nan 0.000 0.473 1640 N N 4.712 123.474 118.700 0.103 0.000 2.406 1640 N HA -0.012 4.725 4.740 -0.004 0.000 0.251 1640 N C 0.818 176.371 175.510 0.072 0.000 1.069 1640 N CA -0.207 52.894 53.050 0.085 0.000 0.947 1640 N CB 1.003 39.537 38.487 0.078 0.000 1.111 1640 N HN 0.521 nan 8.380 nan 0.000 0.497 1641 E N 2.455 122.692 120.200 0.063 0.000 2.160 1641 E HA -0.170 4.178 4.350 -0.004 0.000 0.195 1641 E C 0.338 176.972 176.600 0.056 0.000 0.991 1641 E CA 1.221 57.655 56.400 0.057 0.000 0.810 1641 E CB 0.236 29.962 29.700 0.044 0.000 0.742 1641 E HN 0.687 nan 8.360 nan 0.000 0.466 1642 D N -0.191 120.239 120.400 0.051 0.000 2.249 1642 D HA -0.057 4.581 4.640 -0.004 0.000 0.205 1642 D C 1.869 178.200 176.300 0.052 0.000 0.962 1642 D CA 1.561 55.590 54.000 0.048 0.000 0.860 1642 D CB 0.149 40.973 40.800 0.040 0.000 0.955 1642 D HN 0.298 nan 8.370 nan 0.000 0.505 1643 T N -2.531 112.055 114.554 0.054 0.000 3.001 1643 T HA 0.099 4.446 4.350 -0.004 0.000 0.251 1643 T C 1.090 175.822 174.700 0.054 0.000 1.040 1643 T CA -0.261 61.870 62.100 0.052 0.000 0.985 1643 T CB 0.671 69.567 68.868 0.047 0.000 1.011 1643 T HN -0.161 nan 8.240 nan 0.000 0.509 1644 R N 0.093 120.632 120.500 0.064 0.000 3.878 1644 R HA -0.099 4.238 4.340 -0.004 0.000 0.330 1644 R C -0.827 175.508 176.300 0.058 0.000 1.186 1644 R CA 0.436 56.580 56.100 0.073 0.000 0.885 1644 R CB -2.655 27.690 30.300 0.075 0.000 1.377 1644 R HN 0.494 nan 8.270 nan 0.000 0.523 1645 V N 0.500 120.446 119.914 0.053 0.000 2.459 1645 V HA 0.199 4.316 4.120 -0.004 0.000 0.295 1645 V C 1.095 177.220 176.094 0.050 0.000 1.029 1645 V CA -0.790 61.533 62.300 0.038 0.000 0.874 1645 V CB 2.189 34.032 31.823 0.033 0.000 0.985 1645 V HN 0.229 nan 8.190 nan 0.000 0.438 1646 c N 4.921 123.537 118.600 0.025 0.000 2.551 1646 c HA 0.362 4.930 4.570 -0.004 0.000 0.369 1646 c C 0.562 174.703 174.090 0.085 0.000 1.154 1646 c CA 0.302 56.656 56.329 0.041 0.000 1.456 1646 c CB -2.640 39.852 42.510 -0.029 0.000 2.037 1646 c HN 1.127 nan 8.230 nan 0.000 0.547 1647 D N 0.000 120.483 120.400 0.139 0.000 6.856 1647 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 1647 D CA 0.000 54.101 54.000 0.168 0.000 0.868 1647 D CB 0.000 40.966 40.800 0.277 0.000 0.688 1647 D HN 0.000 nan 8.370 nan 0.000 0.683