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 2ozn_1_B DATA FIRST_RESID 1498 DATA SEQUENCE DKTNLGELIN QGKSLLDESV EGFNVGEYHK GAKDGLTVEI NKAEEVFNKE DATA SEQUENCE DATEEEINLA KESLEGAIAR FNSLLIEEST GDFNGNGKID IGDLAMVSKN DATA SEQUENCE IGSTTNTSLD LNKDGSIDEY EISFINHRIL N 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 1498 D HA 0.000 nan 4.640 nan 0.000 0.175 1498 D C 0.000 176.310 176.300 0.017 0.000 2.045 1498 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1498 D CB 0.000 40.805 40.800 0.009 0.000 0.688 1499 K N 1.672 122.090 120.400 0.029 0.000 2.438 1499 K HA 0.182 4.504 4.320 0.003 0.000 0.205 1499 K C 1.314 178.036 176.600 0.205 0.000 1.033 1499 K CA -0.101 56.248 56.287 0.104 0.000 1.089 1499 K CB 0.736 33.246 32.500 0.017 0.000 0.857 1499 K HN 0.333 nan 8.250 nan 0.000 0.522 1500 T N 1.678 116.309 114.554 0.128 0.000 2.635 1500 T HA -0.170 4.182 4.350 0.003 0.000 0.267 1500 T C 1.516 176.271 174.700 0.091 0.000 1.040 1500 T CA 1.647 63.818 62.100 0.118 0.000 1.156 1500 T CB -0.169 68.739 68.868 0.066 0.000 0.863 1500 T HN 0.234 nan 8.240 nan 0.000 0.430 1501 N N 1.065 119.804 118.700 0.066 0.000 2.188 1501 N HA 0.006 4.748 4.740 0.003 0.000 0.184 1501 N C 1.756 177.285 175.510 0.031 0.000 1.018 1501 N CA 0.481 53.553 53.050 0.037 0.000 0.858 1501 N CB -0.614 37.890 38.487 0.028 0.000 0.989 1501 N HN 0.210 nan 8.380 nan 0.000 0.426 1502 L N 1.154 122.420 121.223 0.072 0.000 2.017 1502 L HA 0.011 4.353 4.340 0.003 0.000 0.208 1502 L C 2.052 178.898 176.870 -0.040 0.000 1.073 1502 L CA 1.807 56.686 54.840 0.066 0.000 0.745 1502 L CB -1.167 40.991 42.059 0.165 0.000 0.894 1502 L HN 0.149 nan 8.230 nan 0.000 0.432 1503 G N -1.322 107.451 108.800 -0.045 0.000 2.422 1503 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 1503 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 1503 G C 1.441 176.199 174.900 -0.236 0.000 1.146 1503 G CA 0.769 45.626 45.100 -0.405 0.000 0.769 1503 G HN 0.534 nan 8.290 nan 0.000 0.547 1504 E N 0.004 120.147 120.200 -0.095 0.000 2.077 1504 E HA -0.057 4.295 4.350 0.003 0.000 0.193 1504 E C 2.553 179.102 176.600 -0.085 0.000 0.989 1504 E CA 0.611 56.967 56.400 -0.073 0.000 0.800 1504 E CB -0.186 29.496 29.700 -0.029 0.000 0.746 1504 E HN 0.394 nan 8.360 nan 0.000 0.452 1505 L N 0.582 121.758 121.223 -0.077 0.000 2.056 1505 L HA -0.177 4.165 4.340 0.003 0.000 0.207 1505 L C 2.434 179.237 176.870 -0.112 0.000 1.078 1505 L CA 0.843 55.638 54.840 -0.074 0.000 0.749 1505 L CB -0.364 41.667 42.059 -0.048 0.000 0.901 1505 L HN 0.175 nan 8.230 nan 0.000 0.433 1506 I N 0.141 120.613 120.570 -0.163 0.000 2.208 1506 I HA -0.310 3.862 4.170 0.003 0.000 0.245 1506 I C 2.167 178.174 176.117 -0.182 0.000 1.097 1506 I CA 1.233 62.413 61.300 -0.200 0.000 1.363 1506 I CB -0.392 37.415 38.000 -0.321 0.000 1.051 1506 I HN 0.358 nan 8.210 nan 0.000 0.413 1507 N N 0.501 119.094 118.700 -0.178 0.000 2.188 1507 N HA -0.170 4.572 4.740 0.003 0.000 0.184 1507 N C 1.812 177.256 175.510 -0.112 0.000 1.018 1507 N CA 1.020 53.987 53.050 -0.139 0.000 0.858 1507 N CB -0.279 38.135 38.487 -0.122 0.000 0.989 1507 N HN 0.449 nan 8.380 nan 0.000 0.426 1508 Q N -0.091 119.650 119.800 -0.099 0.000 2.061 1508 Q HA -0.071 4.271 4.340 0.003 0.000 0.204 1508 Q C 2.088 178.018 176.000 -0.117 0.000 0.984 1508 Q CA 1.527 57.279 55.803 -0.084 0.000 0.846 1508 Q CB -0.368 28.333 28.738 -0.061 0.000 0.902 1508 Q HN 0.432 nan 8.270 nan 0.000 0.421 1509 G N 1.162 109.877 108.800 -0.142 0.000 2.418 1509 G HA2 -0.255 3.707 3.960 0.003 0.000 0.217 1509 G HA3 -0.255 3.707 3.960 0.003 0.000 0.217 1509 G C 1.285 176.044 174.900 -0.235 0.000 1.158 1509 G CA 0.724 45.703 45.100 -0.202 0.000 0.771 1509 G HN 0.215 nan 8.290 nan 0.000 0.545 1510 K N 0.558 120.850 120.400 -0.180 0.000 2.097 1510 K HA -0.023 4.298 4.320 0.003 0.000 0.206 1510 K C 2.936 179.447 176.600 -0.149 0.000 1.049 1510 K CA 1.255 57.445 56.287 -0.162 0.000 0.933 1510 K CB -0.150 32.272 32.500 -0.130 0.000 0.717 1510 K HN 0.221 nan 8.250 nan 0.000 0.442 1511 S N 1.586 117.211 115.700 -0.125 0.000 2.368 1511 S HA -0.100 4.372 4.470 0.003 0.000 0.225 1511 S C 1.936 176.470 174.600 -0.110 0.000 1.030 1511 S CA 1.034 59.177 58.200 -0.094 0.000 0.999 1511 S CB -0.237 62.924 63.200 -0.066 0.000 0.844 1511 S HN 0.188 nan 8.310 nan 0.000 0.459 1512 L N 1.016 122.139 121.223 -0.167 0.000 2.042 1512 L HA -0.141 4.201 4.340 0.003 0.000 0.210 1512 L C 2.274 178.958 176.870 -0.310 0.000 1.076 1512 L CA 1.130 55.836 54.840 -0.224 0.000 0.749 1512 L CB -0.559 41.257 42.059 -0.404 0.000 0.893 1512 L HN 0.303 nan 8.230 nan 0.000 0.432 1513 L N -0.640 120.362 121.223 -0.368 0.000 2.017 1513 L HA -0.249 4.093 4.340 0.003 0.000 0.208 1513 L C 2.254 179.040 176.870 -0.139 0.000 1.073 1513 L CA 1.167 55.836 54.840 -0.285 0.000 0.745 1513 L CB -0.675 41.234 42.059 -0.250 0.000 0.894 1513 L HN 0.290 nan 8.230 nan 0.000 0.432 1514 D N 0.078 120.412 120.400 -0.109 0.000 2.182 1514 D HA -0.186 4.456 4.640 0.003 0.000 0.201 1514 D C 1.872 178.155 176.300 -0.027 0.000 0.986 1514 D CA 1.281 55.246 54.000 -0.059 0.000 0.847 1514 D CB -0.019 40.750 40.800 -0.052 0.000 0.942 1514 D HN 0.457 nan 8.370 nan 0.000 0.467 1515 E N -0.169 120.021 120.200 -0.018 0.000 2.472 1515 E HA 0.055 4.407 4.350 0.003 0.000 0.196 1515 E C 0.275 176.920 176.600 0.074 0.000 1.033 1515 E CA -0.113 56.304 56.400 0.028 0.000 0.886 1515 E CB 0.530 30.254 29.700 0.040 0.000 0.944 1515 E HN 0.124 nan 8.360 nan 0.000 0.492 1516 S N -0.030 115.707 115.700 0.062 0.000 2.578 1516 S HA 0.613 5.085 4.470 0.003 0.000 0.301 1516 S C -0.499 174.172 174.600 0.119 0.000 1.091 1516 S CA -0.860 57.418 58.200 0.131 0.000 1.032 1516 S CB 2.425 65.646 63.200 0.034 0.000 1.064 1516 S HN -0.035 nan 8.310 nan 0.000 0.508 1517 V N 0.992 121.020 119.914 0.190 0.000 2.925 1517 V HA 0.536 4.658 4.120 0.003 0.000 0.311 1517 V C -1.164 175.027 176.094 0.162 0.000 1.104 1517 V CA -0.731 61.645 62.300 0.128 0.000 0.954 1517 V CB 2.033 33.906 31.823 0.083 0.000 1.022 1517 V HN 1.080 nan 8.190 nan 0.000 0.427 1518 E N 3.245 123.498 120.200 0.089 0.000 2.231 1518 E HA 0.734 5.086 4.350 0.003 0.000 0.277 1518 E C 0.073 176.659 176.600 -0.023 0.000 0.999 1518 E CA 0.219 56.653 56.400 0.056 0.000 0.827 1518 E CB 1.917 31.634 29.700 0.029 0.000 1.101 1518 E HN 1.090 nan 8.360 nan 0.000 0.393 1519 G N 0.894 109.652 108.800 -0.070 0.000 2.335 1519 G HA2 0.106 4.068 3.960 0.003 0.000 0.291 1519 G HA3 0.106 4.068 3.960 0.003 0.000 0.291 1519 G C -1.042 173.774 174.900 -0.140 0.000 1.261 1519 G CA -0.676 44.319 45.100 -0.175 0.000 0.871 1519 G HN 0.376 nan 8.290 nan 0.000 0.491 1520 F N 1.181 121.094 119.950 -0.061 0.000 2.704 1520 F HA 0.394 4.923 4.527 0.003 0.000 0.304 1520 F C 1.056 176.813 175.800 -0.071 0.000 1.094 1520 F CA -0.827 57.118 58.000 -0.091 0.000 1.275 1520 F CB 0.358 39.039 39.000 -0.532 0.000 1.073 1520 F HN 0.106 nan 8.300 nan 0.000 0.586 1521 N N 0.226 118.998 118.700 0.119 0.000 2.495 1521 N HA 0.211 4.953 4.740 0.003 0.000 0.280 1521 N C -0.283 175.249 175.510 0.037 0.000 1.168 1521 N CA -0.345 52.752 53.050 0.077 0.000 0.978 1521 N CB 1.719 40.247 38.487 0.068 0.000 1.191 1521 N HN -0.303 nan 8.380 nan 0.000 0.497 1522 V N 0.939 120.865 119.914 0.020 0.000 2.557 1522 V HA 0.171 4.293 4.120 0.003 0.000 0.301 1522 V C 1.549 177.617 176.094 -0.043 0.000 1.026 1522 V CA 1.461 63.754 62.300 -0.013 0.000 1.137 1522 V CB -0.009 31.809 31.823 -0.009 0.000 0.917 1522 V HN 1.059 nan 8.190 nan 0.000 0.484 1523 G N 3.489 112.226 108.800 -0.105 0.000 2.213 1523 G HA2 -0.188 3.774 3.960 0.003 0.000 0.236 1523 G HA3 -0.188 3.774 3.960 0.003 0.000 0.236 1523 G C 0.120 174.925 174.900 -0.158 0.000 0.991 1523 G CA 0.211 45.239 45.100 -0.121 0.000 0.629 1523 G HN 0.647 nan 8.290 nan 0.000 0.517 1524 E N -0.840 119.275 120.200 -0.142 0.000 2.292 1524 E HA 0.637 4.989 4.350 0.003 0.000 0.258 1524 E C -0.669 175.739 176.600 -0.320 0.000 1.115 1524 E CA -0.701 55.644 56.400 -0.091 0.000 0.929 1524 E CB 0.762 30.455 29.700 -0.012 0.000 1.161 1524 E HN 0.328 nan 8.360 nan 0.000 0.453 1525 Y N -0.300 119.913 120.300 -0.146 0.000 2.468 1525 Y HA 0.194 4.746 4.550 0.003 0.000 0.342 1525 Y C 0.425 176.209 175.900 -0.194 0.000 1.021 1525 Y CA -1.003 56.955 58.100 -0.237 0.000 1.079 1525 Y CB 1.115 39.402 38.460 -0.288 0.000 1.226 1525 Y HN 0.391 nan 8.280 nan 0.000 0.460 1526 H N 1.853 120.960 119.070 0.061 0.000 2.897 1526 H HA -0.026 4.532 4.556 0.003 0.000 0.347 1526 H C 0.193 175.495 175.328 -0.043 0.000 1.068 1526 H CA 0.072 56.137 56.048 0.028 0.000 1.426 1526 H CB 0.758 30.472 29.762 -0.080 0.000 1.410 1526 H HN 0.526 nan 8.280 nan 0.000 0.597 1527 K N 1.280 121.701 120.400 0.035 0.000 2.511 1527 K HA -0.128 4.194 4.320 0.003 0.000 0.277 1527 K C 0.929 177.486 176.600 -0.072 0.000 1.025 1527 K CA 1.159 57.419 56.287 -0.044 0.000 1.112 1527 K CB -0.076 32.389 32.500 -0.059 0.000 0.859 1527 K HN 0.961 nan 8.250 nan 0.000 0.485 1528 G N 2.513 111.299 108.800 -0.023 0.000 2.254 1528 G HA2 -0.352 3.610 3.960 0.003 0.000 0.225 1528 G HA3 -0.352 3.610 3.960 0.003 0.000 0.225 1528 G C 0.946 175.865 174.900 0.032 0.000 1.003 1528 G CA 0.570 45.660 45.100 -0.016 0.000 0.622 1528 G HN 0.848 nan 8.290 nan 0.000 0.507 1529 A N 0.583 123.443 122.820 0.067 0.000 1.883 1529 A HA 0.017 4.339 4.320 0.003 0.000 0.217 1529 A C 2.173 179.926 177.584 0.282 0.000 1.186 1529 A CA 2.405 54.529 52.037 0.146 0.000 0.624 1529 A CB -0.477 18.547 19.000 0.040 0.000 0.822 1529 A HN 0.541 nan 8.150 nan 0.000 0.444 1530 K N -0.886 119.646 120.400 0.220 0.000 2.057 1530 K HA -0.155 4.167 4.320 0.003 0.000 0.206 1530 K C 1.875 178.485 176.600 0.017 0.000 1.050 1530 K CA 1.418 57.774 56.287 0.115 0.000 0.935 1530 K CB -0.266 32.268 32.500 0.056 0.000 0.715 1530 K HN 0.563 nan 8.250 nan 0.000 0.439 1531 D N 0.232 120.645 120.400 0.022 0.000 2.104 1531 D HA -0.146 4.496 4.640 0.003 0.000 0.194 1531 D C 1.953 178.252 176.300 -0.001 0.000 0.994 1531 D CA 1.705 55.704 54.000 -0.001 0.000 0.830 1531 D CB -0.260 40.539 40.800 -0.001 0.000 0.959 1531 D HN 0.238 nan 8.370 nan 0.000 0.452 1532 G N 0.195 109.009 108.800 0.024 0.000 2.446 1532 G HA2 -0.253 3.709 3.960 0.003 0.000 0.217 1532 G HA3 -0.253 3.709 3.960 0.003 0.000 0.217 1532 G C 1.532 176.438 174.900 0.011 0.000 1.168 1532 G CA 0.973 46.088 45.100 0.025 0.000 0.771 1532 G HN 0.360 nan 8.290 nan 0.000 0.551 1533 L N 0.965 122.192 121.223 0.007 0.000 2.093 1533 L HA 0.031 4.372 4.340 0.003 0.000 0.208 1533 L C 2.886 179.690 176.870 -0.109 0.000 1.085 1533 L CA 2.487 57.278 54.840 -0.082 0.000 0.755 1533 L CB -0.969 40.925 42.059 -0.276 0.000 0.904 1533 L HN 0.187 nan 8.230 nan 0.000 0.435 1534 T N -1.059 113.437 114.554 -0.097 0.000 2.684 1534 T HA -0.179 4.173 4.350 0.003 0.000 0.267 1534 T C 1.996 176.662 174.700 -0.057 0.000 1.036 1534 T CA 1.693 63.742 62.100 -0.085 0.000 1.148 1534 T CB -0.472 68.355 68.868 -0.069 0.000 0.863 1534 T HN 0.204 nan 8.240 nan 0.000 0.436 1535 V N 1.705 121.596 119.914 -0.038 0.000 2.332 1535 V HA -0.166 3.956 4.120 0.003 0.000 0.248 1535 V C 2.681 178.759 176.094 -0.027 0.000 1.055 1535 V CA 1.655 63.939 62.300 -0.026 0.000 1.038 1535 V CB -0.483 31.331 31.823 -0.015 0.000 0.651 1535 V HN 0.449 nan 8.190 nan 0.000 0.450 1536 E N -0.372 119.809 120.200 -0.032 0.000 2.107 1536 E HA -0.068 4.284 4.350 0.003 0.000 0.191 1536 E C 2.167 178.742 176.600 -0.042 0.000 0.982 1536 E CA 0.980 57.362 56.400 -0.029 0.000 0.809 1536 E CB -0.179 29.507 29.700 -0.024 0.000 0.756 1536 E HN 0.581 nan 8.360 nan 0.000 0.459 1537 I N 1.839 122.371 120.570 -0.065 0.000 2.226 1537 I HA -0.276 3.896 4.170 0.003 0.000 0.245 1537 I C 1.915 178.000 176.117 -0.054 0.000 1.100 1537 I CA 0.853 62.106 61.300 -0.077 0.000 1.374 1537 I CB -0.275 37.660 38.000 -0.109 0.000 1.057 1537 I HN 0.018 nan 8.210 nan 0.000 0.413 1538 N N 1.099 119.774 118.700 -0.042 0.000 2.166 1538 N HA -0.160 4.582 4.740 0.003 0.000 0.186 1538 N C 1.729 177.234 175.510 -0.007 0.000 1.019 1538 N CA 1.202 54.239 53.050 -0.023 0.000 0.856 1538 N CB -0.229 38.245 38.487 -0.021 0.000 0.993 1538 N HN 0.357 nan 8.380 nan 0.000 0.426 1539 K N 0.706 121.101 120.400 -0.009 0.000 2.032 1539 K HA -0.035 4.287 4.320 0.003 0.000 0.209 1539 K C 2.035 178.643 176.600 0.013 0.000 1.048 1539 K CA 1.380 57.668 56.287 0.002 0.000 0.927 1539 K CB -0.161 32.338 32.500 -0.001 0.000 0.712 1539 K HN 0.140 nan 8.250 nan 0.000 0.441 1540 A N 1.215 124.038 122.820 0.004 0.000 1.930 1540 A HA -0.208 4.114 4.320 0.003 0.000 0.217 1540 A C 2.032 179.649 177.584 0.055 0.000 1.175 1540 A CA 1.693 53.740 52.037 0.018 0.000 0.627 1540 A CB -0.385 18.605 19.000 -0.016 0.000 0.815 1540 A HN 0.285 nan 8.150 nan 0.000 0.443 1541 E N 0.310 120.530 120.200 0.032 0.000 2.110 1541 E HA -0.184 4.168 4.350 0.003 0.000 0.193 1541 E C 1.897 178.573 176.600 0.128 0.000 0.988 1541 E CA 1.648 58.094 56.400 0.077 0.000 0.804 1541 E CB -0.193 29.521 29.700 0.023 0.000 0.745 1541 E HN 0.723 nan 8.360 nan 0.000 0.458 1542 E N -0.554 119.689 120.200 0.071 0.000 2.051 1542 E HA -0.169 4.183 4.350 0.003 0.000 0.192 1542 E C 2.143 178.780 176.600 0.061 0.000 0.991 1542 E CA 1.495 57.928 56.400 0.055 0.000 0.799 1542 E CB -0.015 29.703 29.700 0.030 0.000 0.748 1542 E HN 0.167 nan 8.360 nan 0.000 0.449 1543 V N 1.122 121.078 119.914 0.070 0.000 2.343 1543 V HA -0.240 3.881 4.120 0.003 0.000 0.247 1543 V C 2.051 178.196 176.094 0.084 0.000 1.051 1543 V CA 1.674 64.011 62.300 0.062 0.000 1.036 1543 V CB -0.547 31.311 31.823 0.059 0.000 0.654 1543 V HN 0.227 nan 8.190 nan 0.000 0.451 1544 F N 1.507 121.449 119.950 -0.012 0.000 2.161 1544 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 1544 F C 1.361 177.154 175.800 -0.011 0.000 1.089 1544 F CA 1.115 59.108 58.000 -0.012 0.000 1.282 1544 F CB -0.259 38.732 39.000 -0.015 0.000 1.010 1544 F HN 0.169 nan 8.300 nan 0.000 0.485 1545 N N 2.867 121.574 118.700 0.012 0.000 2.434 1545 N HA 0.043 4.785 4.740 0.003 0.000 0.273 1545 N C 0.035 175.471 175.510 -0.123 0.000 1.210 1545 N CA 0.322 53.327 53.050 -0.076 0.000 0.992 1545 N CB 0.056 38.566 38.487 0.037 0.000 1.355 1545 N HN 0.366 nan 8.380 nan 0.000 0.495 1546 K N 0.848 121.115 120.400 -0.221 0.000 2.128 1546 K HA -0.333 3.989 4.320 0.003 0.000 0.209 1546 K C 0.507 177.044 176.600 -0.105 0.000 1.577 1546 K CA 1.360 57.551 56.287 -0.161 0.000 0.659 1546 K CB -0.522 31.911 32.500 -0.111 0.000 0.684 1546 K HN 0.509 nan 8.250 nan 0.000 0.906 1547 E N -0.327 119.829 120.200 -0.074 0.000 3.611 1547 E HA -0.241 4.111 4.350 0.003 0.000 0.238 1547 E C -0.160 176.411 176.600 -0.049 0.000 1.468 1547 E CA 2.051 58.421 56.400 -0.051 0.000 2.235 1547 E CB -1.140 28.538 29.700 -0.038 0.000 2.090 1547 E HN 0.844 nan 8.360 nan 0.000 0.483 1548 D N -0.104 120.275 120.400 -0.036 0.000 2.895 1548 D HA 0.512 5.154 4.640 0.003 0.000 0.258 1548 D C -0.109 176.175 176.300 -0.026 0.000 1.311 1548 D CA 0.232 54.214 54.000 -0.030 0.000 0.843 1548 D CB 0.055 40.842 40.800 -0.022 0.000 1.055 1548 D HN 0.677 nan 8.370 nan 0.000 0.486 1549 A N 1.131 123.932 122.820 -0.031 0.000 2.548 1549 A HA 0.416 4.738 4.320 0.003 0.000 0.247 1549 A C 1.060 178.633 177.584 -0.018 0.000 1.067 1549 A CA -0.170 51.854 52.037 -0.022 0.000 0.757 1549 A CB -0.198 18.787 19.000 -0.024 0.000 0.996 1549 A HN 0.429 nan 8.150 nan 0.000 0.504 1550 T N 0.221 114.769 114.554 -0.010 0.000 2.868 1550 T HA 0.308 4.660 4.350 0.003 0.000 0.292 1550 T C 1.024 175.722 174.700 -0.003 0.000 1.028 1550 T CA 0.164 62.259 62.100 -0.007 0.000 1.059 1550 T CB 0.822 69.687 68.868 -0.005 0.000 0.991 1550 T HN 0.768 nan 8.240 nan 0.000 0.531 1551 E N 0.365 120.564 120.200 -0.002 0.000 2.204 1551 E HA -0.207 4.145 4.350 0.003 0.000 0.195 1551 E C 1.486 178.089 176.600 0.006 0.000 0.990 1551 E CA 0.921 57.322 56.400 0.002 0.000 0.821 1551 E CB -0.125 29.576 29.700 0.002 0.000 0.750 1551 E HN 0.588 nan 8.360 nan 0.000 0.477 1552 E N 1.289 121.492 120.200 0.004 0.000 2.107 1552 E HA -0.123 4.228 4.350 0.003 0.000 0.191 1552 E C 1.891 178.496 176.600 0.008 0.000 0.982 1552 E CA 0.875 57.278 56.400 0.006 0.000 0.809 1552 E CB -0.093 29.609 29.700 0.004 0.000 0.756 1552 E HN 0.488 nan 8.360 nan 0.000 0.459 1553 E N 0.344 120.548 120.200 0.007 0.000 2.077 1553 E HA -0.135 4.216 4.350 0.003 0.000 0.193 1553 E C 2.170 178.780 176.600 0.017 0.000 0.989 1553 E CA 0.766 57.172 56.400 0.010 0.000 0.800 1553 E CB -0.104 29.600 29.700 0.006 0.000 0.746 1553 E HN 0.223 nan 8.360 nan 0.000 0.452 1554 I N 1.398 121.979 120.570 0.018 0.000 2.252 1554 I HA -0.258 3.913 4.170 0.003 0.000 0.245 1554 I C 1.962 178.096 176.117 0.029 0.000 1.102 1554 I CA 0.690 62.008 61.300 0.030 0.000 1.385 1554 I CB -0.240 37.778 38.000 0.029 0.000 1.064 1554 I HN 0.075 nan 8.210 nan 0.000 0.414 1555 N N 0.901 119.613 118.700 0.020 0.000 2.142 1555 N HA -0.105 4.637 4.740 0.003 0.000 0.186 1555 N C 1.970 177.490 175.510 0.015 0.000 1.023 1555 N CA 1.227 54.288 53.050 0.017 0.000 0.852 1555 N CB -0.405 38.090 38.487 0.013 0.000 0.998 1555 N HN 0.299 nan 8.380 nan 0.000 0.424 1556 L N 0.592 121.823 121.223 0.014 0.000 2.083 1556 L HA -0.132 4.210 4.340 0.003 0.000 0.209 1556 L C 2.311 179.189 176.870 0.014 0.000 1.083 1556 L CA 1.119 55.967 54.840 0.012 0.000 0.752 1556 L CB -0.418 41.647 42.059 0.010 0.000 0.899 1556 L HN 0.138 nan 8.230 nan 0.000 0.433 1557 A N -0.117 122.714 122.820 0.019 0.000 1.898 1557 A HA -0.205 4.117 4.320 0.003 0.000 0.216 1557 A C 2.303 179.898 177.584 0.017 0.000 1.181 1557 A CA 1.494 53.543 52.037 0.021 0.000 0.620 1557 A CB -0.307 18.714 19.000 0.035 0.000 0.819 1557 A HN 0.289 nan 8.150 nan 0.000 0.442 1558 K N -0.554 119.858 120.400 0.020 0.000 2.032 1558 K HA -0.212 4.110 4.320 0.003 0.000 0.209 1558 K C 2.151 178.757 176.600 0.009 0.000 1.048 1558 K CA 1.639 57.935 56.287 0.014 0.000 0.927 1558 K CB -0.175 32.336 32.500 0.019 0.000 0.712 1558 K HN 0.723 nan 8.250 nan 0.000 0.441 1559 E N 0.657 120.864 120.200 0.011 0.000 2.051 1559 E HA -0.162 4.190 4.350 0.003 0.000 0.192 1559 E C 1.889 178.494 176.600 0.008 0.000 0.991 1559 E CA 1.456 57.862 56.400 0.010 0.000 0.799 1559 E CB 0.135 29.841 29.700 0.010 0.000 0.748 1559 E HN 0.114 nan 8.360 nan 0.000 0.449 1560 S N 0.694 116.398 115.700 0.008 0.000 2.368 1560 S HA -0.144 4.328 4.470 0.003 0.000 0.224 1560 S C 1.831 176.433 174.600 0.003 0.000 1.029 1560 S CA 0.931 59.135 58.200 0.006 0.000 0.988 1560 S CB -0.286 62.917 63.200 0.005 0.000 0.838 1560 S HN 0.268 nan 8.310 nan 0.000 0.462 1561 L N 2.164 123.386 121.223 -0.002 0.000 2.093 1561 L HA -0.008 4.333 4.340 0.003 0.000 0.208 1561 L C 2.187 179.052 176.870 -0.007 0.000 1.085 1561 L CA 1.802 56.635 54.840 -0.013 0.000 0.755 1561 L CB -0.731 41.313 42.059 -0.025 0.000 0.904 1561 L HN 0.157 nan 8.230 nan 0.000 0.435 1562 E N -0.347 119.853 120.200 -0.000 0.000 2.085 1562 E HA -0.139 4.213 4.350 0.003 0.000 0.194 1562 E C 2.144 178.755 176.600 0.018 0.000 0.994 1562 E CA 1.519 57.924 56.400 0.008 0.000 0.801 1562 E CB -0.803 28.902 29.700 0.009 0.000 0.743 1562 E HN 0.495 nan 8.360 nan 0.000 0.453 1563 G N 0.115 108.925 108.800 0.018 0.000 2.422 1563 G HA2 -0.236 3.725 3.960 0.003 0.000 0.218 1563 G HA3 -0.236 3.725 3.960 0.003 0.000 0.218 1563 G C 1.695 176.616 174.900 0.034 0.000 1.146 1563 G CA 1.053 46.167 45.100 0.024 0.000 0.769 1563 G HN 0.449 nan 8.290 nan 0.000 0.547 1564 A N 0.666 123.502 122.820 0.027 0.000 1.898 1564 A HA 0.082 4.404 4.320 0.003 0.000 0.216 1564 A C 2.389 180.013 177.584 0.067 0.000 1.181 1564 A CA 1.191 53.249 52.037 0.036 0.000 0.620 1564 A CB -0.325 18.679 19.000 0.007 0.000 0.819 1564 A HN 0.372 nan 8.150 nan 0.000 0.442 1565 I N -0.216 120.382 120.570 0.046 0.000 2.179 1565 I HA -0.289 3.883 4.170 0.003 0.000 0.242 1565 I C 2.983 179.181 176.117 0.134 0.000 1.088 1565 I CA 1.056 62.401 61.300 0.075 0.000 1.357 1565 I CB -0.318 37.699 38.000 0.029 0.000 1.051 1565 I HN 0.358 nan 8.210 nan 0.000 0.409 1566 A N 0.729 123.603 122.820 0.090 0.000 1.908 1566 A HA -0.275 4.047 4.320 0.003 0.000 0.218 1566 A C 2.434 180.078 177.584 0.099 0.000 1.181 1566 A CA 2.022 54.110 52.037 0.086 0.000 0.627 1566 A CB -0.694 18.339 19.000 0.055 0.000 0.818 1566 A HN 0.385 nan 8.150 nan 0.000 0.445 1567 R N -1.792 118.767 120.500 0.099 0.000 2.073 1567 R HA -0.152 4.190 4.340 0.003 0.000 0.234 1567 R C 1.990 178.370 176.300 0.133 0.000 1.134 1567 R CA 1.818 57.973 56.100 0.092 0.000 0.952 1567 R CB -0.501 29.844 30.300 0.076 0.000 0.850 1567 R HN 0.464 nan 8.270 nan 0.000 0.433 1568 F N 2.177 122.148 119.950 0.035 0.000 2.095 1568 F HA -0.252 4.277 4.527 0.004 0.000 0.298 1568 F C 1.845 177.742 175.800 0.161 0.000 1.104 1568 F CA 1.927 59.953 58.000 0.045 0.000 1.232 1568 F CB -0.370 38.604 39.000 -0.043 0.000 0.987 1568 F HN 0.114 nan 8.300 nan 0.000 0.475 1569 N N 0.139 118.963 118.700 0.207 0.000 2.223 1569 N HA -0.171 4.571 4.740 0.003 0.000 0.185 1569 N C 2.099 177.646 175.510 0.062 0.000 1.016 1569 N CA 1.513 54.663 53.050 0.166 0.000 0.863 1569 N CB -0.796 37.794 38.487 0.172 0.000 0.983 1569 N HN 0.460 nan 8.380 nan 0.000 0.429 1570 S N 0.223 115.953 115.700 0.050 0.000 2.474 1570 S HA 0.011 4.483 4.470 0.003 0.000 0.235 1570 S C 1.602 176.212 174.600 0.017 0.000 0.997 1570 S CA 0.418 58.634 58.200 0.026 0.000 0.949 1570 S CB -0.323 62.896 63.200 0.032 0.000 0.766 1570 S HN 0.258 nan 8.310 nan 0.000 0.517 1571 L N 0.971 122.199 121.223 0.008 0.000 2.628 1571 L HA 0.428 4.770 4.340 0.003 0.000 0.229 1571 L C 0.370 177.188 176.870 -0.086 0.000 1.137 1571 L CA -0.418 54.464 54.840 0.070 0.000 0.909 1571 L CB -0.015 42.080 42.059 0.060 0.000 1.137 1571 L HN 0.300 nan 8.230 nan 0.000 0.470 1572 L N 1.291 122.338 121.223 -0.293 0.000 2.410 1572 L HA 0.198 4.540 4.340 0.003 0.000 0.273 1572 L C 0.072 176.701 176.870 -0.403 0.000 1.152 1572 L CA 0.334 54.750 54.840 -0.706 0.000 0.855 1572 L CB 0.392 42.129 42.059 -0.537 0.000 1.129 1572 L HN -0.033 nan 8.230 nan 0.000 0.463 1573 I N 5.450 125.745 120.570 -0.458 0.000 2.396 1573 I HA 0.194 4.365 4.170 0.003 0.000 0.289 1573 I C 0.349 176.391 176.117 -0.125 0.000 1.056 1573 I CA -0.027 61.138 61.300 -0.224 0.000 1.365 1573 I CB 0.342 38.255 38.000 -0.145 0.000 1.407 1573 I HN 0.672 nan 8.210 nan 0.000 0.509 1574 E N 5.127 125.300 120.200 -0.044 0.000 2.243 1574 E HA 0.225 4.577 4.350 0.003 0.000 0.260 1574 E C 0.378 176.982 176.600 0.008 0.000 0.985 1574 E CA -0.843 55.539 56.400 -0.030 0.000 0.858 1574 E CB 1.356 31.039 29.700 -0.029 0.000 1.210 1574 E HN 0.438 nan 8.360 nan 0.000 0.411 1575 E N 0.542 120.739 120.200 -0.005 0.000 2.114 1575 E HA -0.198 4.154 4.350 0.003 0.000 0.199 1575 E C 1.883 178.481 176.600 -0.002 0.000 1.008 1575 E CA 1.988 58.385 56.400 -0.004 0.000 0.810 1575 E CB -0.214 29.479 29.700 -0.013 0.000 0.739 1575 E HN 0.502 nan 8.360 nan 0.000 0.456 1576 S N -0.255 115.441 115.700 -0.007 0.000 2.593 1576 S HA 0.021 4.493 4.470 0.003 0.000 0.217 1576 S C 0.855 175.436 174.600 -0.032 0.000 0.966 1576 S CA -0.098 58.088 58.200 -0.023 0.000 0.914 1576 S CB -0.159 63.029 63.200 -0.019 0.000 0.776 1576 S HN -0.071 nan 8.310 nan 0.000 0.523 1577 T N 2.821 117.385 114.554 0.018 0.000 2.829 1577 T HA 0.455 4.807 4.350 0.003 0.000 0.293 1577 T C 1.325 176.043 174.700 0.030 0.000 0.970 1577 T CA 0.797 62.919 62.100 0.036 0.000 1.168 1577 T CB 0.234 69.174 68.868 0.119 0.000 0.911 1577 T HN 0.882 nan 8.240 nan 0.000 0.535 1578 G N 3.497 112.135 108.800 -0.270 0.000 2.176 1578 G HA2 -0.213 3.749 3.960 0.003 0.000 0.232 1578 G HA3 -0.213 3.749 3.960 0.003 0.000 0.232 1578 G C -0.017 174.306 174.900 -0.962 0.000 0.986 1578 G CA -0.105 44.573 45.100 -0.705 0.000 0.643 1578 G HN 0.764 nan 8.290 nan 0.000 0.522 1579 D N 0.342 120.416 120.400 -0.543 0.000 2.494 1579 D HA 0.559 5.201 4.640 0.003 0.000 0.217 1579 D C 1.197 177.343 176.300 -0.257 0.000 1.153 1579 D CA -0.780 53.019 54.000 -0.336 0.000 0.954 1579 D CB -0.349 40.365 40.800 -0.143 0.000 1.034 1579 D HN 0.074 nan 8.370 nan 0.000 0.518 1580 F N 1.826 121.794 119.950 0.030 0.000 2.179 1580 F HA -0.020 4.508 4.527 0.003 0.000 0.292 1580 F C 2.084 177.892 175.800 0.013 0.000 1.089 1580 F CA 0.497 58.509 58.000 0.020 0.000 1.295 1580 F CB -0.875 38.136 39.000 0.017 0.000 1.041 1580 F HN 0.333 nan 8.300 nan 0.000 0.487 1581 N N 0.222 119.037 118.700 0.193 0.000 2.520 1581 N HA 0.039 4.781 4.740 0.003 0.000 0.185 1581 N C 1.412 176.962 175.510 0.067 0.000 1.068 1581 N CA 0.937 54.052 53.050 0.107 0.000 0.911 1581 N CB -0.845 37.690 38.487 0.080 0.000 0.961 1581 N HN 0.293 nan 8.380 nan 0.000 0.446 1582 G N 1.045 109.876 108.800 0.052 0.000 2.298 1582 G HA2 -0.313 3.649 3.960 0.003 0.000 0.287 1582 G HA3 -0.313 3.649 3.960 0.003 0.000 0.287 1582 G C 0.216 175.124 174.900 0.014 0.000 1.075 1582 G CA 0.334 45.450 45.100 0.025 0.000 0.960 1582 G HN 0.741 nan 8.290 nan 0.000 0.502 1583 N N -0.165 118.539 118.700 0.007 0.000 2.235 1583 N HA 0.382 5.124 4.740 0.003 0.000 0.209 1583 N C 1.554 177.060 175.510 -0.007 0.000 1.122 1583 N CA 0.446 53.497 53.050 0.003 0.000 0.845 1583 N CB 0.186 38.677 38.487 0.007 0.000 1.004 1583 N HN 1.604 nan 8.380 nan 0.000 0.499 1584 G N 0.423 109.215 108.800 -0.013 0.000 2.176 1584 G HA2 -0.304 3.658 3.960 0.003 0.000 0.253 1584 G HA3 -0.304 3.658 3.960 0.003 0.000 0.253 1584 G C -0.239 174.646 174.900 -0.026 0.000 0.979 1584 G CA 0.571 45.661 45.100 -0.018 0.000 0.641 1584 G HN 0.822 nan 8.290 nan 0.000 0.530 1585 K N -0.862 119.519 120.400 -0.032 0.000 2.536 1585 K HA 0.793 5.115 4.320 0.003 0.000 0.269 1585 K C -0.888 175.679 176.600 -0.056 0.000 0.965 1585 K CA -1.362 54.901 56.287 -0.041 0.000 0.860 1585 K CB 1.688 34.168 32.500 -0.034 0.000 1.423 1585 K HN 0.109 nan 8.250 nan 0.000 0.438 1586 I N 2.643 123.172 120.570 -0.067 0.000 2.312 1586 I HA 0.306 4.478 4.170 0.003 0.000 0.290 1586 I C -0.820 175.258 176.117 -0.065 0.000 1.008 1586 I CA -0.047 61.203 61.300 -0.084 0.000 1.226 1586 I CB 1.037 38.974 38.000 -0.105 0.000 1.371 1586 I HN 0.835 nan 8.210 nan 0.000 0.468 1587 D N 4.708 125.081 120.400 -0.044 0.000 2.812 1587 D HA 0.189 4.831 4.640 0.003 0.000 0.318 1587 D C 0.506 176.800 176.300 -0.011 0.000 1.234 1587 D CA -0.701 53.280 54.000 -0.031 0.000 0.989 1587 D CB 0.606 41.392 40.800 -0.023 0.000 1.442 1587 D HN 0.238 nan 8.370 nan 0.000 0.537 1588 I N 0.719 121.284 120.570 -0.008 0.000 2.567 1588 I HA 0.077 4.249 4.170 0.003 0.000 0.257 1588 I C 2.032 178.163 176.117 0.024 0.000 1.184 1588 I CA 1.819 63.121 61.300 0.003 0.000 1.451 1588 I CB -0.599 37.398 38.000 -0.005 0.000 1.089 1588 I HN 0.617 nan 8.210 nan 0.000 0.441 1589 G N -0.335 108.482 108.800 0.028 0.000 2.402 1589 G HA2 -0.214 3.748 3.960 0.003 0.000 0.216 1589 G HA3 -0.214 3.748 3.960 0.003 0.000 0.216 1589 G C 1.411 176.365 174.900 0.090 0.000 1.162 1589 G CA 0.860 45.988 45.100 0.047 0.000 0.777 1589 G HN 0.380 nan 8.290 nan 0.000 0.539 1590 D N 0.277 120.740 120.400 0.104 0.000 2.117 1590 D HA -0.090 4.552 4.640 0.003 0.000 0.198 1590 D C 2.414 178.864 176.300 0.250 0.000 0.982 1590 D CA 0.625 54.758 54.000 0.221 0.000 0.828 1590 D CB -0.113 40.731 40.800 0.073 0.000 0.967 1590 D HN 0.227 nan 8.370 nan 0.000 0.464 1591 L N 1.477 122.778 121.223 0.130 0.000 2.046 1591 L HA -0.088 4.254 4.340 0.003 0.000 0.208 1591 L C 2.252 179.172 176.870 0.083 0.000 1.077 1591 L CA 1.578 56.480 54.840 0.103 0.000 0.747 1591 L CB -0.791 41.293 42.059 0.041 0.000 0.896 1591 L HN -0.068 nan 8.230 nan 0.000 0.432 1592 A N -0.872 121.986 122.820 0.065 0.000 1.933 1592 A HA -0.237 4.085 4.320 0.003 0.000 0.218 1592 A C 2.272 179.878 177.584 0.036 0.000 1.175 1592 A CA 2.087 54.149 52.037 0.042 0.000 0.628 1592 A CB -0.538 18.481 19.000 0.032 0.000 0.814 1592 A HN 0.540 nan 8.150 nan 0.000 0.444 1593 M N -0.871 118.764 119.600 0.059 0.000 2.117 1593 M HA -0.133 4.349 4.480 0.003 0.000 0.262 1593 M C 2.104 178.372 176.300 -0.054 0.000 1.065 1593 M CA 1.399 56.702 55.300 0.005 0.000 1.114 1593 M CB -0.445 32.167 32.600 0.020 0.000 1.361 1593 M HN 0.255 nan 8.290 nan 0.000 0.408 1594 V N -0.625 119.280 119.914 -0.015 0.000 2.295 1594 V HA -0.278 3.844 4.120 0.003 0.000 0.246 1594 V C 2.467 178.551 176.094 -0.016 0.000 1.049 1594 V CA 2.197 64.477 62.300 -0.035 0.000 1.024 1594 V CB -0.821 31.041 31.823 0.066 0.000 0.648 1594 V HN 0.519 nan 8.190 nan 0.000 0.447 1595 S N -0.520 115.185 115.700 0.008 0.000 2.353 1595 S HA -0.282 4.189 4.470 0.003 0.000 0.222 1595 S C 2.234 176.831 174.600 -0.006 0.000 1.035 1595 S CA 1.999 60.202 58.200 0.005 0.000 1.025 1595 S CB -0.368 62.839 63.200 0.011 0.000 0.902 1595 S HN 0.496 nan 8.310 nan 0.000 0.440 1596 K N 0.961 121.354 120.400 -0.011 0.000 2.103 1596 K HA -0.069 4.253 4.320 0.003 0.000 0.207 1596 K C 0.827 177.411 176.600 -0.026 0.000 1.048 1596 K CA 1.676 57.953 56.287 -0.016 0.000 0.930 1596 K CB -0.546 31.945 32.500 -0.016 0.000 0.716 1596 K HN 0.458 nan 8.250 nan 0.000 0.444 1597 N N 0.282 118.957 118.700 -0.042 0.000 2.268 1597 N HA 0.165 4.907 4.740 0.003 0.000 0.204 1597 N C -0.199 175.287 175.510 -0.041 0.000 1.124 1597 N CA -0.211 52.807 53.050 -0.053 0.000 0.838 1597 N CB 0.397 38.829 38.487 -0.091 0.000 0.994 1597 N HN 0.095 nan 8.380 nan 0.000 0.489 1598 I N 0.679 121.235 120.570 -0.024 0.000 2.752 1598 I HA -0.110 4.062 4.170 0.003 0.000 0.289 1598 I C 1.421 177.532 176.117 -0.010 0.000 1.197 1598 I CA 0.785 62.078 61.300 -0.011 0.000 1.432 1598 I CB 0.277 38.278 38.000 0.001 0.000 1.359 1598 I HN 0.429 nan 8.210 nan 0.000 0.571 1599 G N 4.075 112.871 108.800 -0.007 0.000 2.199 1599 G HA2 -0.277 3.685 3.960 0.003 0.000 0.254 1599 G HA3 -0.277 3.685 3.960 0.003 0.000 0.254 1599 G C 0.492 175.384 174.900 -0.015 0.000 0.982 1599 G CA 0.295 45.391 45.100 -0.007 0.000 0.632 1599 G HN 0.675 nan 8.290 nan 0.000 0.529 1600 S N 0.655 116.340 115.700 -0.025 0.000 2.549 1600 S HA 0.478 4.950 4.470 0.003 0.000 0.283 1600 S C 1.566 176.148 174.600 -0.030 0.000 1.320 1600 S CA 1.340 59.521 58.200 -0.031 0.000 1.058 1600 S CB 0.805 63.978 63.200 -0.046 0.000 0.882 1600 S HN 1.203 nan 8.310 nan 0.000 0.498 1601 T N 0.078 114.616 114.554 -0.026 0.000 3.085 1601 T HA 0.167 4.519 4.350 0.003 0.000 0.264 1601 T C 1.088 175.772 174.700 -0.027 0.000 1.019 1601 T CA 0.292 62.377 62.100 -0.025 0.000 0.910 1601 T CB -0.121 68.736 68.868 -0.018 0.000 1.059 1601 T HN 0.678 nan 8.240 nan 0.000 0.542 1602 T N -1.921 112.614 114.554 -0.032 0.000 3.003 1602 T HA 0.264 4.616 4.350 0.003 0.000 0.261 1602 T C 0.593 175.269 174.700 -0.041 0.000 1.003 1602 T CA -0.410 61.671 62.100 -0.031 0.000 0.917 1602 T CB -0.160 68.692 68.868 -0.027 0.000 1.084 1602 T HN 0.166 nan 8.240 nan 0.000 0.522 1603 N N 3.523 122.189 118.700 -0.056 0.000 3.083 1603 N HA 0.143 4.885 4.740 0.003 0.000 0.260 1603 N C 0.288 175.749 175.510 -0.081 0.000 1.163 1603 N CA 0.158 53.161 53.050 -0.078 0.000 1.060 1603 N CB 1.104 39.525 38.487 -0.110 0.000 1.345 1603 N HN 0.537 nan 8.380 nan 0.000 0.515 1604 T N -2.814 111.706 114.554 -0.056 0.000 3.330 1604 T HA 0.054 4.406 4.350 0.003 0.000 0.249 1604 T C 1.360 176.039 174.700 -0.036 0.000 0.980 1604 T CA -0.375 61.698 62.100 -0.045 0.000 0.920 1604 T CB -0.213 68.637 68.868 -0.030 0.000 1.065 1604 T HN 0.229 nan 8.240 nan 0.000 0.588 1605 S N -0.263 115.406 115.700 -0.052 0.000 2.554 1605 S HA 0.233 4.705 4.470 0.003 0.000 0.227 1605 S C 1.299 175.872 174.600 -0.045 0.000 1.050 1605 S CA -0.397 57.795 58.200 -0.014 0.000 0.927 1605 S CB -0.213 62.993 63.200 0.011 0.000 0.859 1605 S HN 0.295 nan 8.310 nan 0.000 0.494 1606 L N 2.369 123.466 121.223 -0.210 0.000 2.509 1606 L HA 0.390 4.732 4.340 0.003 0.000 0.222 1606 L C 0.452 177.229 176.870 -0.156 0.000 1.123 1606 L CA 0.716 55.302 54.840 -0.424 0.000 0.856 1606 L CB -0.644 41.087 42.059 -0.548 0.000 0.985 1606 L HN 0.295 nan 8.230 nan 0.000 0.456 1607 D N -0.263 120.082 120.400 -0.091 0.000 2.558 1607 D HA 0.074 4.716 4.640 0.003 0.000 0.221 1607 D C 1.424 177.668 176.300 -0.093 0.000 1.143 1607 D CA 0.160 54.119 54.000 -0.068 0.000 1.010 1607 D CB 0.123 40.884 40.800 -0.065 0.000 1.068 1607 D HN 0.100 nan 8.370 nan 0.000 0.511 1608 L N 2.407 123.566 121.223 -0.107 0.000 2.012 1608 L HA -0.172 4.169 4.340 0.003 0.000 0.210 1608 L C 1.955 178.448 176.870 -0.627 0.000 1.073 1608 L CA 1.348 55.995 54.840 -0.321 0.000 0.748 1608 L CB -0.521 41.301 42.059 -0.395 0.000 0.891 1608 L HN 0.488 nan 8.230 nan 0.000 0.431 1609 N N -0.438 117.960 118.700 -0.504 0.000 2.461 1609 N HA -0.074 4.668 4.740 0.003 0.000 0.188 1609 N C 0.134 175.491 175.510 -0.256 0.000 1.134 1609 N CA -0.090 52.653 53.050 -0.512 0.000 0.878 1609 N CB 0.042 38.090 38.487 -0.731 0.000 0.972 1609 N HN 0.147 nan 8.380 nan 0.000 0.456 1610 K N 0.505 120.796 120.400 -0.182 0.000 3.071 1610 K HA -0.160 4.162 4.320 0.003 0.000 0.265 1610 K C -0.530 176.021 176.600 -0.081 0.000 1.060 1610 K CA 1.005 57.230 56.287 -0.102 0.000 0.767 1610 K CB -1.080 31.376 32.500 -0.073 0.000 1.241 1610 K HN 0.627 nan 8.250 nan 0.000 0.486 1611 D N -0.920 119.426 120.400 -0.088 0.000 2.349 1611 D HA 0.110 4.752 4.640 0.003 0.000 0.214 1611 D C 1.178 177.453 176.300 -0.042 0.000 1.063 1611 D CA 0.788 54.748 54.000 -0.066 0.000 0.847 1611 D CB 0.411 41.164 40.800 -0.079 0.000 0.933 1611 D HN 0.420 nan 8.370 nan 0.000 0.513 1612 G N -0.164 108.612 108.800 -0.040 0.000 2.195 1612 G HA2 -0.185 3.777 3.960 0.003 0.000 0.224 1612 G HA3 -0.185 3.777 3.960 0.003 0.000 0.224 1612 G C 0.255 175.139 174.900 -0.026 0.000 0.990 1612 G CA 0.266 45.348 45.100 -0.029 0.000 0.639 1612 G HN 1.021 nan 8.290 nan 0.000 0.514 1613 S N -0.695 114.991 115.700 -0.024 0.000 2.625 1613 S HA 0.794 5.266 4.470 0.003 0.000 0.271 1613 S C -0.920 173.675 174.600 -0.009 0.000 1.161 1613 S CA -1.082 57.108 58.200 -0.017 0.000 0.820 1613 S CB 2.051 65.247 63.200 -0.007 0.000 1.137 1613 S HN 0.631 nan 8.310 nan 0.000 0.470 1614 I N 3.310 123.874 120.570 -0.011 0.000 2.312 1614 I HA 0.561 4.733 4.170 0.003 0.000 0.290 1614 I C -0.265 175.866 176.117 0.023 0.000 1.008 1614 I CA -0.041 61.258 61.300 -0.002 0.000 1.226 1614 I CB 0.163 38.141 38.000 -0.037 0.000 1.371 1614 I HN 0.989 nan 8.210 nan 0.000 0.468 1615 D N 3.608 124.044 120.400 0.060 0.000 3.158 1615 D HA 0.153 4.794 4.640 0.003 0.000 0.314 1615 D C 0.519 176.876 176.300 0.095 0.000 1.308 1615 D CA -0.487 53.555 54.000 0.069 0.000 1.001 1615 D CB 0.569 41.411 40.800 0.071 0.000 1.389 1615 D HN 0.304 nan 8.370 nan 0.000 0.595 1616 E N -1.587 118.672 120.200 0.099 0.000 2.265 1616 E HA -0.166 4.186 4.350 0.003 0.000 0.196 1616 E C 1.419 178.095 176.600 0.128 0.000 0.996 1616 E CA 0.590 57.047 56.400 0.095 0.000 0.832 1616 E CB -0.218 29.535 29.700 0.089 0.000 0.756 1616 E HN 0.395 nan 8.360 nan 0.000 0.491 1617 Y N 1.612 121.976 120.300 0.107 0.000 2.097 1617 Y HA -0.273 4.279 4.550 0.003 0.000 0.282 1617 Y C 1.894 177.912 175.900 0.196 0.000 1.152 1617 Y CA 2.103 60.303 58.100 0.168 0.000 1.136 1617 Y CB -0.032 38.505 38.460 0.128 0.000 0.975 1617 Y HN -0.031 nan 8.280 nan 0.000 0.498 1618 E N 0.116 120.377 120.200 0.102 0.000 2.077 1618 E HA -0.171 4.181 4.350 0.003 0.000 0.193 1618 E C 2.221 178.848 176.600 0.044 0.000 0.989 1618 E CA 1.410 57.853 56.400 0.071 0.000 0.800 1618 E CB -0.291 29.487 29.700 0.131 0.000 0.746 1618 E HN 0.444 nan 8.360 nan 0.000 0.452 1619 I N 0.612 121.197 120.570 0.026 0.000 2.127 1619 I HA -0.276 3.896 4.170 0.003 0.000 0.241 1619 I C 2.085 178.161 176.117 -0.068 0.000 1.075 1619 I CA 1.377 62.680 61.300 0.006 0.000 1.334 1619 I CB -1.151 36.857 38.000 0.013 0.000 1.040 1619 I HN 0.049 nan 8.210 nan 0.000 0.405 1620 S N 0.794 116.424 115.700 -0.117 0.000 2.368 1620 S HA -0.202 4.270 4.470 0.003 0.000 0.225 1620 S C 1.914 176.188 174.600 -0.543 0.000 1.030 1620 S CA 1.276 59.338 58.200 -0.229 0.000 0.999 1620 S CB -0.599 62.548 63.200 -0.089 0.000 0.844 1620 S HN 0.420 nan 8.310 nan 0.000 0.459 1621 F N 2.406 121.936 119.950 -0.699 0.000 2.095 1621 F HA -0.132 4.396 4.527 0.003 0.000 0.298 1621 F C 1.876 177.445 175.800 -0.385 0.000 1.104 1621 F CA 1.297 58.868 58.000 -0.714 0.000 1.232 1621 F CB -0.206 38.576 39.000 -0.363 0.000 0.987 1621 F HN 0.088 nan 8.300 nan 0.000 0.475 1622 I N 0.698 121.228 120.570 -0.067 0.000 2.252 1622 I HA -0.286 3.886 4.170 0.003 0.000 0.245 1622 I C 2.169 178.168 176.117 -0.196 0.000 1.102 1622 I CA 1.228 62.486 61.300 -0.070 0.000 1.385 1622 I CB -1.624 36.432 38.000 0.093 0.000 1.064 1622 I HN 0.296 nan 8.210 nan 0.000 0.414 1623 N N 0.282 118.870 118.700 -0.186 0.000 2.061 1623 N HA -0.269 4.473 4.740 0.003 0.000 0.193 1623 N C 1.949 177.312 175.510 -0.245 0.000 1.030 1623 N CA 1.713 54.655 53.050 -0.179 0.000 0.856 1623 N CB -0.397 38.005 38.487 -0.142 0.000 1.023 1623 N HN 0.478 nan 8.380 nan 0.000 0.424 1624 H N 1.213 120.003 119.070 -0.467 0.000 2.321 1624 H HA 0.056 4.613 4.556 0.003 0.000 0.300 1624 H C 2.128 177.208 175.328 -0.412 0.000 1.087 1624 H CA 1.493 57.255 56.048 -0.477 0.000 1.319 1624 H CB 0.265 29.570 29.762 -0.762 0.000 1.379 1624 H HN 0.014 nan 8.280 nan 0.000 0.501 1625 R N 0.132 120.382 120.500 -0.417 0.000 2.075 1625 R HA -0.082 4.260 4.340 0.003 0.000 0.232 1625 R C 2.553 178.703 176.300 -0.250 0.000 1.126 1625 R CA 1.349 57.234 56.100 -0.359 0.000 0.963 1625 R CB -0.615 29.413 30.300 -0.453 0.000 0.858 1625 R HN 0.453 nan 8.270 nan 0.000 0.435 1626 I N 0.856 121.292 120.570 -0.222 0.000 2.226 1626 I HA -0.269 3.903 4.170 0.003 0.000 0.245 1626 I C 2.063 178.081 176.117 -0.164 0.000 1.100 1626 I CA 1.314 62.518 61.300 -0.159 0.000 1.374 1626 I CB -0.178 37.748 38.000 -0.123 0.000 1.057 1626 I HN 0.058 nan 8.210 nan 0.000 0.413 1627 L N -0.361 120.736 121.223 -0.210 0.000 2.509 1627 L HA 0.064 4.406 4.340 0.003 0.000 0.222 1627 L C 0.293 177.028 176.870 -0.225 0.000 1.123 1627 L CA 0.301 55.022 54.840 -0.198 0.000 0.856 1627 L CB -0.361 41.578 42.059 -0.200 0.000 0.985 1627 L HN 0.269 nan 8.230 nan 0.000 0.456 1628 N N 0.000 118.530 118.700 -0.283 0.000 1.763 1628 N HA 0.000 4.742 4.740 0.003 0.000 0.220 1628 N CA 0.000 52.899 53.050 -0.252 0.000 0.885 1628 N CB 0.000 38.241 38.487 -0.409 0.000 1.341 1628 N HN 0.000 nan 8.380 nan 0.000 0.667