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 2cjf_1_I DATA FIRST_RESID 1602 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 1602 R HA 0.000 nan 4.340 nan 0.000 0.208 1602 R C 0.000 176.311 176.300 0.018 0.000 0.893 1602 R CA 0.000 56.108 56.100 0.014 0.000 0.921 1602 R CB 0.000 30.308 30.300 0.013 0.000 0.687 1603 S N 0.341 116.050 115.700 0.015 0.000 2.766 1603 S HA 0.422 4.892 4.470 -0.000 0.000 0.307 1603 S C 0.672 175.287 174.600 0.023 0.000 1.121 1603 S CA -0.782 57.430 58.200 0.020 0.000 0.980 1603 S CB 1.109 64.320 63.200 0.018 0.000 1.159 1603 S HN 0.448 nan 8.310 nan 0.000 0.546 1604 L N 0.652 121.895 121.223 0.032 0.000 2.217 1604 L HA 0.204 4.544 4.340 -0.000 0.000 0.211 1604 L C 2.632 179.521 176.870 0.031 0.000 1.107 1604 L CA 1.863 56.726 54.840 0.039 0.000 0.783 1604 L CB -1.173 40.921 42.059 0.058 0.000 0.919 1604 L HN 0.952 nan 8.230 nan 0.000 0.442 1605 A N -0.958 121.876 122.820 0.024 0.000 1.975 1605 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 1605 A C 1.986 179.573 177.584 0.005 0.000 1.170 1605 A CA 0.958 53.005 52.037 0.017 0.000 0.656 1605 A CB -0.303 18.706 19.000 0.016 0.000 0.821 1605 A HN 0.444 nan 8.150 nan 0.000 0.449 1606 N N 0.913 119.614 118.700 0.000 0.000 2.131 1606 N HA 0.143 4.883 4.740 -0.000 0.000 0.190 1606 N C 0.839 176.333 175.510 -0.026 0.000 1.055 1606 N CA 1.367 54.410 53.050 -0.013 0.000 0.853 1606 N CB -0.700 37.779 38.487 -0.013 0.000 1.035 1606 N HN 0.392 nan 8.380 nan 0.000 0.440 1607 A N 1.584 124.386 122.820 -0.030 0.000 2.337 1607 A HA 0.622 4.942 4.320 -0.000 0.000 0.331 1607 A C -2.515 175.051 177.584 -0.031 0.000 1.137 1607 A CA -1.459 50.537 52.037 -0.068 0.000 0.807 1607 A CB 1.110 20.049 19.000 -0.101 0.000 1.250 1607 A HN 0.054 nan 8.150 nan 0.000 0.468 1608 P HA 0.361 nan 4.420 nan 0.000 0.281 1608 P C -0.672 176.711 177.300 0.139 0.000 1.249 1608 P CA -0.200 62.927 63.100 0.045 0.000 0.810 1608 P CB 0.625 32.354 31.700 0.048 0.000 1.008 1609 I N 2.263 122.911 120.570 0.129 0.000 2.517 1609 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 1609 I C 1.228 177.434 176.117 0.148 0.000 1.106 1609 I CA -0.393 60.985 61.300 0.130 0.000 1.402 1609 I CB 0.163 38.218 38.000 0.091 0.000 1.399 1609 I HN 0.292 nan 8.210 nan 0.000 0.535 1610 M N 8.768 128.432 119.600 0.107 0.000 2.246 1610 M HA 0.236 4.716 4.480 -0.000 0.000 0.350 1610 M C -0.604 175.668 176.300 -0.046 0.000 1.406 1610 M CA 0.689 55.947 55.300 -0.070 0.000 1.089 1610 M CB -0.055 32.337 32.600 -0.346 0.000 1.782 1610 M HN 0.299 nan 8.290 nan 0.000 0.457 1611 I N 7.735 128.263 120.570 -0.069 0.000 2.411 1611 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 1611 I C -1.078 174.832 176.117 -0.344 0.000 1.012 1611 I CA -0.472 60.741 61.300 -0.144 0.000 1.119 1611 I CB 0.458 38.429 38.000 -0.049 0.000 1.261 1611 I HN 0.632 nan 8.210 nan 0.000 0.448 1612 L N 6.358 127.452 121.223 -0.215 0.000 2.334 1612 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 1612 L C -0.166 176.632 176.870 -0.122 0.000 1.014 1612 L CA -0.535 54.223 54.840 -0.137 0.000 0.815 1612 L CB 1.858 43.924 42.059 0.012 0.000 1.268 1612 L HN 0.548 nan 8.230 nan 0.000 0.428 1613 N N 1.249 119.906 118.700 -0.072 0.000 2.258 1613 N HA 0.483 5.223 4.740 -0.000 0.000 0.299 1613 N C -0.311 175.232 175.510 0.054 0.000 1.047 1613 N CA -0.295 52.744 53.050 -0.019 0.000 0.814 1613 N CB 2.853 41.314 38.487 -0.042 0.000 1.413 1613 N HN 0.773 nan 8.380 nan 0.000 0.478 1614 G N 1.045 109.871 108.800 0.044 0.000 2.736 1614 G HA2 0.513 4.473 3.960 -0.000 0.000 0.229 1614 G HA3 0.513 4.473 3.960 -0.000 0.000 0.229 1614 G C -2.689 172.197 174.900 -0.023 0.000 1.380 1614 G CA -1.023 44.105 45.100 0.046 0.000 1.040 1614 G HN 0.245 nan 8.290 nan 0.000 0.568 1615 P HA 0.091 nan 4.420 nan 0.000 0.269 1615 P C -0.042 177.183 177.300 -0.125 0.000 1.215 1615 P CA 0.097 63.091 63.100 -0.176 0.000 0.780 1615 P CB 0.656 32.130 31.700 -0.377 0.000 0.898 1616 N N -0.595 118.046 118.700 -0.098 0.000 2.885 1616 N HA -0.207 4.533 4.740 -0.000 0.000 0.215 1616 N C 1.258 176.725 175.510 -0.071 0.000 0.893 1616 N CA 1.425 54.424 53.050 -0.086 0.000 1.147 1616 N CB -1.922 36.501 38.487 -0.107 0.000 0.967 1616 N HN 0.349 nan 8.380 nan 0.000 0.601 1617 L N 2.238 123.429 121.223 -0.054 0.000 2.187 1617 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 1617 L C 2.215 179.094 176.870 0.016 0.000 1.100 1617 L CA 1.796 56.621 54.840 -0.024 0.000 0.765 1617 L CB -0.576 41.499 42.059 0.027 0.000 0.904 1617 L HN 0.407 nan 8.230 nan 0.000 0.437 1618 N N 0.926 119.644 118.700 0.031 0.000 2.137 1618 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 1618 N C 1.640 177.159 175.510 0.015 0.000 1.017 1618 N CA 1.625 54.701 53.050 0.045 0.000 0.859 1618 N CB -0.737 37.778 38.487 0.047 0.000 1.002 1618 N HN 0.407 nan 8.380 nan 0.000 0.428 1619 L N -0.011 121.206 121.223 -0.009 0.000 2.552 1619 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 1619 L C 0.700 177.551 176.870 -0.032 0.000 1.146 1619 L CA -0.366 54.462 54.840 -0.021 0.000 0.858 1619 L CB -0.424 41.615 42.059 -0.034 0.000 0.969 1619 L HN 0.124 nan 8.230 nan 0.000 0.451 1620 L N 0.756 121.956 121.223 -0.039 0.000 2.578 1620 L HA 0.102 4.442 4.340 -0.000 0.000 0.279 1620 L C 1.100 177.964 176.870 -0.010 0.000 1.227 1620 L CA 1.641 56.458 54.840 -0.039 0.000 0.900 1620 L CB 0.505 42.551 42.059 -0.022 0.000 1.144 1620 L HN 0.291 nan 8.230 nan 0.000 0.496 1621 G N 2.495 111.299 108.800 0.007 0.000 2.391 1621 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.204 1621 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.204 1621 G C 0.822 175.733 174.900 0.019 0.000 1.012 1621 G CA 0.362 45.470 45.100 0.013 0.000 0.651 1621 G HN 0.591 nan 8.290 nan 0.000 0.494 1622 Q N -0.019 119.790 119.800 0.014 0.000 2.376 1622 Q HA 0.364 4.704 4.340 -0.000 0.000 0.206 1622 Q C 1.083 177.098 176.000 0.025 0.000 0.921 1622 Q CA 1.158 56.970 55.803 0.015 0.000 0.911 1622 Q CB 0.441 29.182 28.738 0.006 0.000 1.032 1622 Q HN 0.785 nan 8.270 nan 0.000 0.510 1623 R N -1.938 118.586 120.500 0.040 0.000 2.733 1623 R HA 0.256 4.596 4.340 -0.000 0.000 0.272 1623 R C -1.264 175.102 176.300 0.109 0.000 1.029 1623 R CA -0.897 55.238 56.100 0.059 0.000 0.888 1623 R CB 0.398 30.726 30.300 0.046 0.000 1.251 1623 R HN -0.259 nan 8.270 nan 0.000 0.464 1624 Q N -0.328 119.537 119.800 0.108 0.000 2.439 1624 Q HA -0.122 4.218 4.340 -0.000 0.000 0.361 1624 Q C -1.686 174.390 176.000 0.127 0.000 1.408 1624 Q CA 0.837 56.715 55.803 0.126 0.000 1.052 1624 Q CB -1.075 27.772 28.738 0.182 0.000 1.233 1624 Q HN 0.632 nan 8.270 nan 0.000 0.347 1625 P HA -0.220 nan 4.420 nan 0.000 0.216 1625 P C 0.889 178.210 177.300 0.034 0.000 1.154 1625 P CA 1.757 64.894 63.100 0.061 0.000 0.865 1625 P CB 0.210 31.932 31.700 0.037 0.000 0.789 1626 E N -1.161 119.045 120.200 0.010 0.000 2.265 1626 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 1626 E C 1.838 178.397 176.600 -0.069 0.000 0.996 1626 E CA 0.979 57.366 56.400 -0.022 0.000 0.832 1626 E CB -0.721 28.965 29.700 -0.024 0.000 0.756 1626 E HN 0.362 nan 8.360 nan 0.000 0.491 1627 I N -1.956 118.542 120.570 -0.120 0.000 3.300 1627 I HA 0.014 4.184 4.170 -0.000 0.000 0.279 1627 I C 1.167 177.066 176.117 -0.363 0.000 1.172 1627 I CA 0.474 61.582 61.300 -0.320 0.000 1.431 1627 I CB 0.204 37.883 38.000 -0.536 0.000 1.240 1627 I HN 0.005 nan 8.210 nan 0.000 0.453 1628 Y N 1.178 121.494 120.300 0.028 0.000 2.430 1628 Y HA 0.446 4.996 4.550 -0.000 0.000 0.248 1628 Y C 1.307 177.227 175.900 0.034 0.000 1.108 1628 Y CA 0.246 58.369 58.100 0.039 0.000 1.264 1628 Y CB 0.885 39.370 38.460 0.042 0.000 1.172 1628 Y HN 0.201 nan 8.280 nan 0.000 0.520 1629 G N 0.254 109.141 108.800 0.145 0.000 2.757 1629 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.638 1629 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.638 1629 G C 0.305 175.253 174.900 0.080 0.000 1.344 1629 G CA -0.082 45.072 45.100 0.090 0.000 0.855 1629 G HN 0.054 nan 8.290 nan 0.000 0.537 1630 S N -0.016 115.712 115.700 0.047 0.000 2.578 1630 S HA 0.247 4.717 4.470 -0.000 0.000 0.231 1630 S C 0.470 175.079 174.600 0.015 0.000 0.994 1630 S CA 0.118 58.337 58.200 0.031 0.000 0.956 1630 S CB -0.048 63.164 63.200 0.021 0.000 0.870 1630 S HN 0.533 nan 8.310 nan 0.000 0.494 1631 D N 2.393 122.801 120.400 0.013 0.000 2.313 1631 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 1631 D C 0.608 176.900 176.300 -0.014 0.000 1.094 1631 D CA 0.380 54.373 54.000 -0.011 0.000 0.925 1631 D CB 1.622 42.409 40.800 -0.021 0.000 1.188 1631 D HN 0.326 nan 8.370 nan 0.000 0.430 1632 T N -1.187 113.346 114.554 -0.036 0.000 2.922 1632 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 1632 T C 1.123 175.785 174.700 -0.064 0.000 1.005 1632 T CA -0.762 61.316 62.100 -0.036 0.000 0.982 1632 T CB 1.056 69.903 68.868 -0.035 0.000 1.158 1632 T HN 0.170 nan 8.240 nan 0.000 0.566 1633 L N 1.093 122.289 121.223 -0.046 0.000 2.141 1633 L HA 0.224 4.564 4.340 -0.000 0.000 0.209 1633 L C 2.664 179.420 176.870 -0.190 0.000 1.094 1633 L CA 2.213 57.026 54.840 -0.045 0.000 0.763 1633 L CB -1.182 40.907 42.059 0.051 0.000 0.908 1633 L HN 0.898 nan 8.230 nan 0.000 0.437 1634 A N -0.755 121.965 122.820 -0.166 0.000 1.929 1634 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 1634 A C 1.905 179.342 177.584 -0.245 0.000 1.176 1634 A CA 1.568 53.472 52.037 -0.222 0.000 0.628 1634 A CB -0.656 18.266 19.000 -0.129 0.000 0.816 1634 A HN 0.499 nan 8.150 nan 0.000 0.444 1635 D N 0.055 120.350 120.400 -0.176 0.000 2.097 1635 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 1635 D C 2.044 178.214 176.300 -0.216 0.000 0.989 1635 D CA 1.455 55.359 54.000 -0.159 0.000 0.827 1635 D CB -0.800 39.938 40.800 -0.105 0.000 0.966 1635 D HN 0.175 nan 8.370 nan 0.000 0.456 1636 V N 1.192 120.957 119.914 -0.248 0.000 2.282 1636 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 1636 V C 2.503 178.329 176.094 -0.446 0.000 1.057 1636 V CA 2.273 64.376 62.300 -0.327 0.000 1.032 1636 V CB -0.579 31.032 31.823 -0.353 0.000 0.645 1636 V HN 0.299 nan 8.190 nan 0.000 0.447 1637 E N 0.327 120.068 120.200 -0.764 0.000 2.153 1637 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 1637 E C 2.058 178.381 176.600 -0.461 0.000 0.988 1637 E CA 1.363 57.106 56.400 -1.094 0.000 0.811 1637 E CB -0.272 28.629 29.700 -1.332 0.000 0.746 1637 E HN 0.571 nan 8.360 nan 0.000 0.466 1638 A N 0.808 123.436 122.820 -0.319 0.000 1.968 1638 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 1638 A C 2.156 179.665 177.584 -0.125 0.000 1.169 1638 A CA 0.668 52.595 52.037 -0.182 0.000 0.638 1638 A CB -0.425 18.489 19.000 -0.143 0.000 0.812 1638 A HN 0.344 nan 8.150 nan 0.000 0.446 1639 L N -0.834 120.308 121.223 -0.135 0.000 2.201 1639 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 1639 L C 2.351 179.201 176.870 -0.033 0.000 1.105 1639 L CA 0.746 55.539 54.840 -0.077 0.000 0.775 1639 L CB -0.412 41.594 42.059 -0.088 0.000 0.913 1639 L HN 0.494 nan 8.230 nan 0.000 0.440 1640 C N -1.604 117.674 119.300 -0.036 0.000 2.475 1640 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 1640 C C 2.740 177.758 174.990 0.046 0.000 1.322 1640 C CA -0.042 59.006 59.018 0.051 0.000 1.734 1640 C CB -0.232 27.600 27.740 0.153 0.000 2.005 1640 C HN 0.301 nan 8.230 nan 0.000 0.495 1641 V N 1.491 121.405 119.914 -0.001 0.000 2.261 1641 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 1641 V C 2.525 178.631 176.094 0.021 0.000 1.047 1641 V CA 2.206 64.510 62.300 0.006 0.000 1.015 1641 V CB -0.705 31.099 31.823 -0.032 0.000 0.642 1641 V HN 0.567 nan 8.190 nan 0.000 0.446 1642 K N 0.253 120.658 120.400 0.008 0.000 1.988 1642 K HA -0.287 4.033 4.320 -0.000 0.000 0.221 1642 K C 2.217 178.854 176.600 0.060 0.000 1.053 1642 K CA 2.157 58.456 56.287 0.021 0.000 0.959 1642 K CB -0.558 31.945 32.500 0.006 0.000 0.728 1642 K HN 0.399 nan 8.250 nan 0.000 0.447 1643 A N 0.720 123.587 122.820 0.079 0.000 1.917 1643 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 1643 A C 2.333 180.034 177.584 0.195 0.000 1.182 1643 A CA 2.311 54.434 52.037 0.143 0.000 0.633 1643 A CB -0.996 18.072 19.000 0.112 0.000 0.819 1643 A HN 0.583 nan 8.150 nan 0.000 0.448 1644 A N -0.444 122.454 122.820 0.130 0.000 1.933 1644 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 1644 A C 2.460 180.135 177.584 0.152 0.000 1.175 1644 A CA 1.959 54.075 52.037 0.131 0.000 0.628 1644 A CB -0.871 18.187 19.000 0.096 0.000 0.814 1644 A HN 1.069 nan 8.150 nan 0.000 0.444 1645 A N -0.192 122.692 122.820 0.107 0.000 1.930 1645 A HA 0.258 4.578 4.320 -0.000 0.000 0.217 1645 A C 2.282 179.898 177.584 0.055 0.000 1.175 1645 A CA 1.590 53.667 52.037 0.065 0.000 0.627 1645 A CB -0.800 18.223 19.000 0.038 0.000 0.815 1645 A HN 1.079 nan 8.150 nan 0.000 0.443 1646 A N -1.801 121.057 122.820 0.063 0.000 2.239 1646 A HA 0.011 4.331 4.320 -0.000 0.000 0.209 1646 A C 1.172 178.583 177.584 -0.290 0.000 1.171 1646 A CA 0.789 52.785 52.037 -0.067 0.000 0.768 1646 A CB -0.549 18.422 19.000 -0.049 0.000 0.790 1646 A HN 0.654 nan 8.150 nan 0.000 0.478 1647 H N -2.088 117.000 119.070 0.029 0.000 2.865 1647 H HA 0.261 4.817 4.556 0.000 0.000 0.247 1647 H C 1.358 176.701 175.328 0.025 0.000 1.181 1647 H CA 0.367 56.433 56.048 0.030 0.000 0.975 1647 H CB 0.410 30.195 29.762 0.039 0.000 1.899 1647 H HN 0.578 nan 8.280 nan 0.000 0.651 1648 G N 0.988 109.838 108.800 0.084 0.000 2.179 1648 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 1648 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 1648 G C 0.658 175.595 174.900 0.062 0.000 0.977 1648 G CA 0.189 45.324 45.100 0.058 0.000 0.641 1648 G HN 0.674 nan 8.290 nan 0.000 0.533 1649 G N -0.925 107.925 108.800 0.084 0.000 2.509 1649 G HA2 0.875 4.835 3.960 -0.000 0.000 0.328 1649 G HA3 0.875 4.835 3.960 -0.000 0.000 0.328 1649 G C 0.063 174.997 174.900 0.057 0.000 1.194 1649 G CA 0.638 45.779 45.100 0.069 0.000 0.967 1649 G HN 1.235 nan 8.290 nan 0.000 0.488 1650 T N -2.879 111.705 114.554 0.050 0.000 2.910 1650 T HA 0.750 5.100 4.350 -0.000 0.000 0.287 1650 T C -0.381 174.360 174.700 0.068 0.000 1.050 1650 T CA -0.468 61.661 62.100 0.048 0.000 1.011 1650 T CB 1.500 70.385 68.868 0.028 0.000 1.195 1650 T HN 1.524 nan 8.240 nan 0.000 0.540 1651 V N -1.560 118.401 119.914 0.078 0.000 2.841 1651 V HA 0.712 4.832 4.120 -0.000 0.000 0.310 1651 V C -1.532 174.633 176.094 0.118 0.000 1.090 1651 V CA -0.905 61.464 62.300 0.115 0.000 0.930 1651 V CB 1.996 33.909 31.823 0.150 0.000 1.014 1651 V HN 0.967 nan 8.190 nan 0.000 0.425 1652 D N 3.507 123.990 120.400 0.138 0.000 2.505 1652 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 1652 D C -0.853 175.487 176.300 0.067 0.000 1.136 1652 D CA -0.357 53.703 54.000 0.101 0.000 0.954 1652 D CB 0.429 41.330 40.800 0.169 0.000 1.002 1652 D HN 0.598 nan 8.370 nan 0.000 0.512 1653 F N 3.622 123.547 119.950 -0.042 0.000 2.424 1653 F HA 0.418 4.945 4.527 0.000 0.000 0.356 1653 F C 0.082 175.841 175.800 -0.068 0.000 1.110 1653 F CA -0.392 57.588 58.000 -0.034 0.000 1.161 1653 F CB 0.365 39.351 39.000 -0.022 0.000 1.115 1653 F HN 0.070 nan 8.300 nan 0.000 0.507 1654 R N 4.288 124.637 120.500 -0.251 0.000 2.836 1654 R HA 0.448 4.788 4.340 -0.000 0.000 0.269 1654 R C -1.426 174.833 176.300 -0.068 0.000 1.010 1654 R CA -1.211 54.818 56.100 -0.118 0.000 0.930 1654 R CB 2.223 32.290 30.300 -0.388 0.000 1.218 1654 R HN 0.527 nan 8.270 nan 0.000 0.473 1655 Q N 0.967 120.884 119.800 0.195 0.000 2.416 1655 Q HA 0.537 4.877 4.340 -0.000 0.000 0.281 1655 Q C -1.727 174.489 176.000 0.361 0.000 1.067 1655 Q CA -0.333 55.607 55.803 0.230 0.000 0.809 1655 Q CB 2.812 31.665 28.738 0.193 0.000 1.418 1655 Q HN 0.644 nan 8.270 nan 0.000 0.411 1656 S N 1.690 117.528 115.700 0.229 0.000 2.565 1656 S HA 0.428 4.898 4.470 -0.000 0.000 0.274 1656 S C -1.021 173.622 174.600 0.071 0.000 1.144 1656 S CA -0.432 57.854 58.200 0.144 0.000 0.849 1656 S CB 0.849 64.024 63.200 -0.043 0.000 1.103 1656 S HN 0.678 nan 8.310 nan 0.000 0.455 1657 N N 1.053 119.771 118.700 0.030 0.000 2.205 1657 N HA 0.166 4.906 4.740 -0.000 0.000 0.201 1657 N C -0.743 174.695 175.510 -0.120 0.000 1.128 1657 N CA 0.181 53.176 53.050 -0.093 0.000 0.867 1657 N CB 0.102 38.464 38.487 -0.208 0.000 0.996 1657 N HN 0.574 nan 8.380 nan 0.000 0.503 1658 H N 1.251 120.353 119.070 0.052 0.000 2.741 1658 H HA 0.072 4.628 4.556 -0.000 0.000 0.282 1658 H C 1.017 176.279 175.328 -0.110 0.000 1.122 1658 H CA -0.069 55.967 56.048 -0.019 0.000 1.293 1658 H CB 1.273 30.958 29.762 -0.128 0.000 1.415 1658 H HN 0.310 nan 8.280 nan 0.000 0.472 1659 E N 3.313 123.421 120.200 -0.154 0.000 2.086 1659 E HA -0.213 4.137 4.350 -0.000 0.000 0.205 1659 E C 1.945 178.325 176.600 -0.366 0.000 1.027 1659 E CA 1.711 57.740 56.400 -0.618 0.000 0.830 1659 E CB -0.110 28.953 29.700 -1.060 0.000 0.751 1659 E HN 0.841 nan 8.360 nan 0.000 0.456 1660 G N 0.396 109.038 108.800 -0.262 0.000 2.432 1660 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 1660 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 1660 G C 1.407 176.103 174.900 -0.340 0.000 1.135 1660 G CA 0.818 45.761 45.100 -0.262 0.000 0.767 1660 G HN 0.460 nan 8.290 nan 0.000 0.550 1661 E N -0.123 119.842 120.200 -0.391 0.000 2.072 1661 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 1661 E C 2.456 178.512 176.600 -0.906 0.000 0.985 1661 E CA 0.355 56.343 56.400 -0.687 0.000 0.801 1661 E CB -0.159 29.072 29.700 -0.783 0.000 0.750 1661 E HN 0.443 nan 8.360 nan 0.000 0.452 1662 L N 0.251 121.120 121.223 -0.591 0.000 1.994 1662 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 1662 L C 2.547 179.270 176.870 -0.244 0.000 1.071 1662 L CA 1.020 55.669 54.840 -0.318 0.000 0.745 1662 L CB -0.535 41.422 42.059 -0.171 0.000 0.892 1662 L HN 0.112 nan 8.230 nan 0.000 0.431 1663 V N 0.117 119.847 119.914 -0.307 0.000 2.233 1663 V HA -0.411 3.709 4.120 -0.000 0.000 0.252 1663 V C 2.183 177.955 176.094 -0.537 0.000 1.063 1663 V CA 2.323 64.383 62.300 -0.401 0.000 1.032 1663 V CB -0.740 30.835 31.823 -0.413 0.000 0.645 1663 V HN 0.480 nan 8.190 nan 0.000 0.446 1664 D N -1.165 118.966 120.400 -0.449 0.000 2.116 1664 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 1664 D C 1.914 178.230 176.300 0.027 0.000 0.998 1664 D CA 1.495 55.340 54.000 -0.258 0.000 0.836 1664 D CB -0.321 40.356 40.800 -0.205 0.000 0.951 1664 D HN 0.584 nan 8.370 nan 0.000 0.449 1665 W N 0.692 121.928 121.300 -0.107 0.000 2.418 1665 W HA 0.108 4.768 4.660 0.000 0.000 0.292 1665 W C 2.299 178.773 176.519 -0.076 0.000 1.213 1665 W CA -0.138 57.162 57.345 -0.074 0.000 1.283 1665 W CB -1.096 28.314 29.460 -0.082 0.000 1.119 1665 W HN 0.028 nan 8.180 nan 0.000 0.542 1666 I N -0.750 119.899 120.570 0.131 0.000 2.454 1666 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 1666 I C 2.289 178.520 176.117 0.191 0.000 1.156 1666 I CA 1.353 62.709 61.300 0.094 0.000 1.433 1666 I CB -0.663 37.367 38.000 0.051 0.000 1.082 1666 I HN 0.076 nan 8.210 nan 0.000 0.432 1667 H N 0.012 119.115 119.070 0.056 0.000 2.326 1667 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 1667 H C 2.212 177.582 175.328 0.070 0.000 1.081 1667 H CA 1.101 57.179 56.048 0.050 0.000 1.334 1667 H CB 0.135 29.922 29.762 0.041 0.000 1.385 1667 H HN 0.356 nan 8.280 nan 0.000 0.504 1668 E N 0.765 121.104 120.200 0.232 0.000 2.033 1668 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 1668 E C 2.492 179.196 176.600 0.173 0.000 1.011 1668 E CA 0.893 57.401 56.400 0.180 0.000 0.815 1668 E CB -0.111 29.693 29.700 0.173 0.000 0.755 1668 E HN 0.427 nan 8.360 nan 0.000 0.451 1669 A N 1.275 124.117 122.820 0.037 0.000 1.986 1669 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 1669 A C 2.064 179.741 177.584 0.155 0.000 1.171 1669 A CA 1.778 53.815 52.037 -0.000 0.000 0.640 1669 A CB -0.638 18.205 19.000 -0.261 0.000 0.811 1669 A HN 0.206 nan 8.150 nan 0.000 0.451 1670 R N -0.481 120.086 120.500 0.112 0.000 2.117 1670 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 1670 R C 1.553 177.906 176.300 0.088 0.000 1.143 1670 R CA 1.938 58.090 56.100 0.087 0.000 0.968 1670 R CB -0.302 30.037 30.300 0.066 0.000 0.863 1670 R HN 0.580 nan 8.270 nan 0.000 0.444 1671 L N -0.987 120.303 121.223 0.111 0.000 2.408 1671 L HA 0.148 4.488 4.340 -0.000 0.000 0.215 1671 L C 1.016 177.935 176.870 0.082 0.000 1.081 1671 L CA 0.276 55.164 54.840 0.081 0.000 0.840 1671 L CB 0.061 42.160 42.059 0.065 0.000 1.002 1671 L HN 0.062 nan 8.230 nan 0.000 0.468 1672 N N -1.813 116.984 118.700 0.162 0.000 2.159 1672 N HA 0.135 4.875 4.740 -0.000 0.000 0.217 1672 N C -0.319 175.036 175.510 -0.259 0.000 1.223 1672 N CA 0.027 53.077 53.050 -0.001 0.000 0.896 1672 N CB 0.698 39.182 38.487 -0.005 0.000 1.064 1672 N HN 0.315 nan 8.380 nan 0.000 0.518 1673 H N -1.176 117.902 119.070 0.014 0.000 2.855 1673 H HA 0.309 4.865 4.556 -0.000 0.000 0.363 1673 H C 0.880 176.217 175.328 0.015 0.000 1.185 1673 H CA -1.083 54.973 56.048 0.013 0.000 1.174 1673 H CB 1.071 30.841 29.762 0.012 0.000 1.857 1673 H HN 0.055 nan 8.280 nan 0.000 0.565 1674 C N -0.881 118.494 119.300 0.124 0.000 2.697 1674 C HA 0.750 5.210 4.460 -0.000 0.000 0.267 1674 C C 0.958 175.992 174.990 0.072 0.000 1.278 1674 C CA 0.364 59.427 59.018 0.074 0.000 1.708 1674 C CB -1.254 26.515 27.740 0.049 0.000 1.860 1674 C HN 0.966 nan 8.230 nan 0.000 0.589 1675 G N -0.081 108.775 108.800 0.092 0.000 2.313 1675 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 1675 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 1675 G C -1.927 173.001 174.900 0.046 0.000 1.356 1675 G CA -0.707 44.428 45.100 0.058 0.000 0.833 1675 G HN 0.260 nan 8.290 nan 0.000 0.552 1676 I N 0.368 120.949 120.570 0.019 0.000 2.499 1676 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 1676 I C -0.494 175.615 176.117 -0.014 0.000 1.048 1676 I CA -1.105 60.191 61.300 -0.007 0.000 1.062 1676 I CB 2.307 40.298 38.000 -0.015 0.000 1.238 1676 I HN 0.251 nan 8.210 nan 0.000 0.426 1677 V N 7.196 127.098 119.914 -0.020 0.000 2.328 1677 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 1677 V C -0.120 175.920 176.094 -0.089 0.000 1.021 1677 V CA -0.466 61.807 62.300 -0.045 0.000 0.838 1677 V CB 1.814 33.639 31.823 0.003 0.000 0.999 1677 V HN 0.534 nan 8.190 nan 0.000 0.447 1678 I N 4.625 125.120 120.570 -0.125 0.000 2.389 1678 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 1678 I C -0.244 175.732 176.117 -0.234 0.000 0.999 1678 I CA -0.424 60.793 61.300 -0.138 0.000 1.129 1678 I CB 1.377 39.330 38.000 -0.080 0.000 1.288 1678 I HN 0.562 nan 8.210 nan 0.000 0.444 1679 N N 9.430 127.993 118.700 -0.228 0.000 2.645 1679 N HA 0.322 5.062 4.740 -0.000 0.000 0.233 1679 N C -2.111 173.347 175.510 -0.085 0.000 1.058 1679 N CA -2.105 50.811 53.050 -0.224 0.000 0.942 1679 N CB 1.286 39.668 38.487 -0.174 0.000 1.210 1679 N HN 0.355 nan 8.380 nan 0.000 0.512 1680 P HA -0.002 nan 4.420 nan 0.000 0.228 1680 P C 0.585 177.902 177.300 0.029 0.000 1.151 1680 P CA 0.713 63.823 63.100 0.016 0.000 0.770 1680 P CB 0.206 31.921 31.700 0.025 0.000 0.786 1681 A N 0.395 123.227 122.820 0.020 0.000 5.481 1681 A HA -0.332 3.988 4.320 -0.000 0.000 0.318 1681 A C 2.042 179.628 177.584 0.003 0.000 1.837 1681 A CA 1.933 53.988 52.037 0.030 0.000 0.717 1681 A CB -2.088 16.893 19.000 -0.031 0.000 1.349 1681 A HN 0.267 nan 8.150 nan 0.000 0.388 1682 A N -2.576 120.213 122.820 -0.052 0.000 2.019 1682 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 1682 A C 1.810 179.377 177.584 -0.027 0.000 1.164 1682 A CA 2.204 54.244 52.037 0.005 0.000 0.644 1682 A CB -0.757 18.201 19.000 -0.070 0.000 0.805 1682 A HN 0.954 nan 8.150 nan 0.000 0.449 1683 Y N 1.058 121.354 120.300 -0.007 0.000 2.639 1683 Y HA -0.173 4.377 4.550 -0.000 0.000 0.297 1683 Y C 2.631 178.514 175.900 -0.028 0.000 1.151 1683 Y CA 0.470 58.564 58.100 -0.011 0.000 1.335 1683 Y CB -0.084 38.360 38.460 -0.027 0.000 0.994 1683 Y HN 0.447 nan 8.280 nan 0.000 0.548 1684 S N -1.094 114.587 115.700 -0.032 0.000 2.402 1684 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 1684 S C 1.069 175.600 174.600 -0.114 0.000 1.021 1684 S CA 1.177 59.309 58.200 -0.114 0.000 0.974 1684 S CB -0.337 62.734 63.200 -0.215 0.000 0.800 1684 S HN 0.584 nan 8.310 nan 0.000 0.484 1685 H N 1.045 120.276 119.070 0.267 0.000 2.551 1685 H HA 0.245 4.801 4.556 -0.000 0.000 0.271 1685 H C 1.691 177.221 175.328 0.338 0.000 0.984 1685 H CA 1.329 57.512 56.048 0.224 0.000 1.164 1685 H CB -0.029 29.869 29.762 0.228 0.000 1.437 1685 H HN 0.677 nan 8.280 nan 0.000 0.550 1686 T N -3.442 111.385 114.554 0.454 0.000 2.964 1686 T HA 0.094 4.444 4.350 -0.000 0.000 0.250 1686 T C 1.052 175.898 174.700 0.243 0.000 0.982 1686 T CA -0.213 62.135 62.100 0.412 0.000 0.959 1686 T CB 0.095 69.141 68.868 0.297 0.000 1.141 1686 T HN 0.012 nan 8.240 nan 0.000 0.494 1687 S N 1.752 117.566 115.700 0.189 0.000 2.592 1687 S HA 0.415 4.885 4.470 -0.000 0.000 0.305 1687 S C 1.171 175.599 174.600 -0.287 0.000 1.118 1687 S CA -0.534 57.612 58.200 -0.089 0.000 1.075 1687 S CB 0.106 63.241 63.200 -0.108 0.000 1.107 1687 S HN 0.259 nan 8.310 nan 0.000 0.503 1688 V N 4.972 124.572 119.914 -0.524 0.000 2.720 1688 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 1688 V C 2.570 178.507 176.094 -0.263 0.000 1.082 1688 V CA 2.032 64.004 62.300 -0.547 0.000 1.101 1688 V CB -1.128 30.376 31.823 -0.532 0.000 0.693 1688 V HN 0.876 nan 8.190 nan 0.000 0.479 1689 A N 0.306 122.990 122.820 -0.226 0.000 1.865 1689 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 1689 A C 2.146 179.643 177.584 -0.144 0.000 1.191 1689 A CA 2.184 54.113 52.037 -0.179 0.000 0.623 1689 A CB -0.501 18.367 19.000 -0.220 0.000 0.826 1689 A HN 0.478 nan 8.150 nan 0.000 0.444 1690 I N -1.004 119.478 120.570 -0.146 0.000 2.286 1690 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 1690 I C 2.325 178.417 176.117 -0.042 0.000 1.104 1690 I CA 0.829 62.072 61.300 -0.095 0.000 1.397 1690 I CB -0.223 37.729 38.000 -0.079 0.000 1.072 1690 I HN 0.406 nan 8.210 nan 0.000 0.417 1691 L N 0.837 122.040 121.223 -0.033 0.000 1.978 1691 L HA -0.335 4.005 4.340 -0.000 0.000 0.218 1691 L C 2.008 178.875 176.870 -0.005 0.000 1.075 1691 L CA 2.159 57.001 54.840 0.002 0.000 0.767 1691 L CB -0.868 41.197 42.059 0.009 0.000 0.890 1691 L HN 0.224 nan 8.230 nan 0.000 0.434 1692 D N -0.459 119.921 120.400 -0.034 0.000 2.133 1692 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 1692 D C 2.188 178.500 176.300 0.020 0.000 0.997 1692 D CA 1.585 55.577 54.000 -0.014 0.000 0.840 1692 D CB -0.306 40.475 40.800 -0.032 0.000 0.947 1692 D HN 0.555 nan 8.370 nan 0.000 0.452 1693 A N 0.550 123.384 122.820 0.024 0.000 1.908 1693 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 1693 A C 2.390 180.021 177.584 0.078 0.000 1.181 1693 A CA 1.099 53.186 52.037 0.084 0.000 0.627 1693 A CB -0.778 18.229 19.000 0.013 0.000 0.818 1693 A HN 0.269 nan 8.150 nan 0.000 0.445 1694 L N -0.568 120.679 121.223 0.041 0.000 2.141 1694 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 1694 L C 1.718 178.609 176.870 0.035 0.000 1.094 1694 L CA 0.956 55.818 54.840 0.037 0.000 0.763 1694 L CB -0.650 41.425 42.059 0.027 0.000 0.908 1694 L HN 0.344 nan 8.230 nan 0.000 0.437 1695 N N -0.376 118.343 118.700 0.031 0.000 2.512 1695 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 1695 N C 1.808 177.331 175.510 0.021 0.000 1.073 1695 N CA 1.423 54.488 53.050 0.025 0.000 0.911 1695 N CB -0.113 38.386 38.487 0.021 0.000 0.964 1695 N HN 0.420 nan 8.380 nan 0.000 0.447 1696 T N -3.674 110.896 114.554 0.026 0.000 3.065 1696 T HA 0.058 4.408 4.350 -0.000 0.000 0.252 1696 T C 1.235 175.942 174.700 0.011 0.000 1.099 1696 T CA -0.010 62.096 62.100 0.009 0.000 1.063 1696 T CB -0.595 68.268 68.868 -0.009 0.000 0.948 1696 T HN 0.051 nan 8.240 nan 0.000 0.506 1697 C N 3.552 122.867 119.300 0.026 0.000 3.093 1697 C HA 0.294 4.754 4.460 -0.000 0.000 0.515 1697 C C 0.043 175.046 174.990 0.022 0.000 1.253 1697 C CA -1.462 57.573 59.018 0.028 0.000 1.476 1697 C CB -2.689 25.073 27.740 0.037 0.000 1.873 1697 C HN 0.503 nan 8.230 nan 0.000 0.632 1698 D N 0.605 121.015 120.400 0.016 0.000 2.493 1698 D HA 0.387 5.027 4.640 -0.000 0.000 0.240 1698 D C 1.335 177.644 176.300 0.016 0.000 1.142 1698 D CA 2.012 56.020 54.000 0.014 0.000 0.872 1698 D CB 0.346 41.151 40.800 0.009 0.000 1.173 1698 D HN 0.581 nan 8.370 nan 0.000 0.467 1699 G N 1.267 110.077 108.800 0.016 0.000 2.454 1699 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.225 1699 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.225 1699 G C 0.236 175.148 174.900 0.020 0.000 1.138 1699 G CA 0.033 45.144 45.100 0.017 0.000 0.667 1699 G HN 0.546 nan 8.290 nan 0.000 0.512 1700 L N 4.481 125.718 121.223 0.024 0.000 2.380 1700 L HA 0.590 4.930 4.340 -0.000 0.000 0.273 1700 L C -1.542 175.343 176.870 0.025 0.000 1.138 1700 L CA -1.710 53.147 54.840 0.028 0.000 0.832 1700 L CB 0.368 42.449 42.059 0.035 0.000 1.124 1700 L HN 0.179 nan 8.230 nan 0.000 0.454 1701 P HA 0.195 nan 4.420 nan 0.000 0.280 1701 P C -1.433 175.877 177.300 0.017 0.000 1.244 1701 P CA -0.188 62.923 63.100 0.019 0.000 0.784 1701 P CB 1.305 33.015 31.700 0.018 0.000 0.913 1702 V N 3.882 123.803 119.914 0.012 0.000 2.531 1702 V HA 0.323 4.443 4.120 -0.000 0.000 0.301 1702 V C -0.015 176.078 176.094 -0.003 0.000 1.034 1702 V CA -0.715 61.587 62.300 0.004 0.000 0.865 1702 V CB 2.283 34.110 31.823 0.007 0.000 0.995 1702 V HN 0.262 nan 8.190 nan 0.000 0.424 1703 V N 3.829 123.733 119.914 -0.017 0.000 2.407 1703 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 1703 V C 0.004 176.052 176.094 -0.077 0.000 1.018 1703 V CA -0.597 61.686 62.300 -0.027 0.000 0.842 1703 V CB 1.709 33.526 31.823 -0.010 0.000 0.996 1703 V HN 0.987 nan 8.190 nan 0.000 0.426 1704 E N 4.002 124.150 120.200 -0.086 0.000 2.283 1704 E HA 0.541 4.891 4.350 -0.000 0.000 0.278 1704 E C -1.431 175.012 176.600 -0.262 0.000 1.027 1704 E CA -0.388 55.905 56.400 -0.179 0.000 0.843 1704 E CB 1.718 31.339 29.700 -0.131 0.000 1.062 1704 E HN 0.469 nan 8.360 nan 0.000 0.401 1705 V N 5.942 125.589 119.914 -0.445 0.000 2.444 1705 V HA 0.287 4.407 4.120 -0.000 0.000 0.294 1705 V C -0.663 175.069 176.094 -0.604 0.000 1.022 1705 V CA -0.735 61.277 62.300 -0.480 0.000 0.850 1705 V CB 1.417 32.860 31.823 -0.633 0.000 0.992 1705 V HN 0.685 nan 8.190 nan 0.000 0.426 1706 H N 4.979 124.004 119.070 -0.075 0.000 2.495 1706 H HA 0.501 5.057 4.556 -0.000 0.000 0.348 1706 H C 0.598 175.950 175.328 0.040 0.000 1.113 1706 H CA -0.694 55.349 56.048 -0.008 0.000 1.195 1706 H CB 2.613 32.381 29.762 0.011 0.000 1.521 1706 H HN 0.445 nan 8.280 nan 0.000 0.509 1707 I N 1.142 121.854 120.570 0.238 0.000 2.286 1707 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 1707 I C 1.274 177.477 176.117 0.144 0.000 1.104 1707 I CA 0.775 62.211 61.300 0.226 0.000 1.397 1707 I CB -0.010 38.199 38.000 0.347 0.000 1.072 1707 I HN 0.427 nan 8.210 nan 0.000 0.417 1708 S N 1.290 117.065 115.700 0.125 0.000 2.586 1708 S HA 0.140 4.610 4.470 -0.000 0.000 0.274 1708 S C 0.275 174.863 174.600 -0.020 0.000 1.281 1708 S CA -0.669 57.513 58.200 -0.030 0.000 1.035 1708 S CB 1.057 64.152 63.200 -0.175 0.000 0.962 1708 S HN 0.184 nan 8.310 nan 0.000 0.512 1709 N N 2.162 120.828 118.700 -0.057 0.000 2.543 1709 N HA 0.021 4.761 4.740 -0.000 0.000 0.289 1709 N C 1.308 176.705 175.510 -0.189 0.000 1.223 1709 N CA -0.361 52.639 53.050 -0.083 0.000 1.080 1709 N CB -0.805 37.665 38.487 -0.028 0.000 1.450 1709 N HN 0.783 nan 8.380 nan 0.000 0.501 1710 I N -0.174 120.202 120.570 -0.323 0.000 2.236 1710 I HA -0.308 3.862 4.170 -0.000 0.000 0.249 1710 I C 1.355 177.211 176.117 -0.436 0.000 1.102 1710 I CA 1.349 62.409 61.300 -0.400 0.000 1.365 1710 I CB -0.431 37.239 38.000 -0.550 0.000 1.051 1710 I HN 0.333 nan 8.210 nan 0.000 0.420 1711 H N 1.183 120.053 119.070 -0.333 0.000 2.489 1711 H HA -0.104 4.452 4.556 -0.000 0.000 0.295 1711 H C 1.613 176.667 175.328 -0.457 0.000 1.082 1711 H CA 1.480 57.191 56.048 -0.561 0.000 1.295 1711 H CB -0.322 29.219 29.762 -0.368 0.000 1.380 1711 H HN 0.651 nan 8.280 nan 0.000 0.548 1712 Q N 0.107 119.821 119.800 -0.144 0.000 2.280 1712 Q HA 0.137 4.477 4.340 -0.000 0.000 0.201 1712 Q C 0.598 176.576 176.000 -0.037 0.000 0.890 1712 Q CA -0.075 55.685 55.803 -0.070 0.000 0.947 1712 Q CB 0.737 29.438 28.738 -0.063 0.000 1.081 1712 Q HN 0.341 nan 8.270 nan 0.000 0.502 1713 R N -0.227 120.262 120.500 -0.020 0.000 3.287 1713 R HA 0.290 4.630 4.340 -0.000 0.000 0.221 1713 R C -0.526 175.702 176.300 -0.121 0.000 1.684 1713 R CA -0.896 55.150 56.100 -0.090 0.000 0.976 1713 R CB 0.495 30.696 30.300 -0.165 0.000 2.102 1713 R HN -0.004 nan 8.270 nan 0.000 0.541 1714 E N 2.031 122.022 120.200 -0.349 0.000 2.415 1714 E HA -0.021 4.329 4.350 -0.000 0.000 0.263 1714 E C -1.905 174.195 176.600 -0.833 0.000 0.995 1714 E CA -0.801 55.249 56.400 -0.583 0.000 0.915 1714 E CB 0.217 29.390 29.700 -0.878 0.000 0.951 1714 E HN 0.220 nan 8.360 nan 0.000 0.449 1715 P HA -0.289 nan 4.420 nan 0.000 0.226 1715 P C 0.909 177.888 177.300 -0.536 0.000 1.154 1715 P CA 1.621 64.206 63.100 -0.858 0.000 0.918 1715 P CB -0.097 31.379 31.700 -0.372 0.000 0.790 1716 F N -0.893 118.915 119.950 -0.237 0.000 2.293 1716 F HA -0.009 4.518 4.527 -0.000 0.000 0.300 1716 F C 1.855 177.430 175.800 -0.376 0.000 1.086 1716 F CA 0.764 58.674 58.000 -0.150 0.000 1.375 1716 F CB -1.423 37.516 39.000 -0.102 0.000 1.045 1716 F HN -0.219 nan 8.300 nan 0.000 0.516 1717 R N -0.015 119.953 120.500 -0.887 0.000 2.280 1717 R HA -0.042 4.298 4.340 -0.000 0.000 0.207 1717 R C 1.732 177.764 176.300 -0.447 0.000 1.043 1717 R CA 1.096 56.607 56.100 -0.981 0.000 1.006 1717 R CB -0.908 28.991 30.300 -0.667 0.000 0.885 1717 R HN 0.568 nan 8.270 nan 0.000 0.467 1718 H N -0.486 118.309 119.070 -0.459 0.000 2.457 1718 H HA 0.002 4.558 4.556 -0.000 0.000 0.294 1718 H C 0.180 175.256 175.328 -0.421 0.000 1.064 1718 H CA 0.388 56.172 56.048 -0.440 0.000 1.330 1718 H CB 0.242 29.686 29.762 -0.531 0.000 1.395 1718 H HN 0.237 nan 8.280 nan 0.000 0.541 1719 H N 0.065 119.205 119.070 0.115 0.000 2.466 1719 H HA 0.239 4.795 4.556 -0.000 0.000 0.338 1719 H C -0.475 174.957 175.328 0.173 0.000 1.091 1719 H CA -0.381 55.716 56.048 0.083 0.000 1.207 1719 H CB 2.118 31.860 29.762 -0.032 0.000 1.466 1719 H HN 0.002 nan 8.280 nan 0.000 0.493 1720 S N 2.949 118.753 115.700 0.175 0.000 2.456 1720 S HA 0.151 4.621 4.470 -0.000 0.000 0.316 1720 S C 0.629 175.278 174.600 0.080 0.000 1.089 1720 S CA -0.643 57.628 58.200 0.119 0.000 1.101 1720 S CB 0.243 63.533 63.200 0.151 0.000 0.995 1720 S HN 0.509 nan 8.310 nan 0.000 0.468 1721 Y N 3.301 123.675 120.300 0.123 0.000 2.315 1721 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 1721 Y C 2.226 178.166 175.900 0.067 0.000 1.154 1721 Y CA 1.035 59.187 58.100 0.087 0.000 1.229 1721 Y CB -0.039 38.458 38.460 0.061 0.000 0.980 1721 Y HN 0.580 nan 8.280 nan 0.000 0.540 1722 V N -1.268 118.777 119.914 0.219 0.000 2.453 1722 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 1722 V C 2.000 178.161 176.094 0.112 0.000 1.048 1722 V CA 1.880 64.262 62.300 0.137 0.000 1.049 1722 V CB -0.542 31.332 31.823 0.085 0.000 0.672 1722 V HN 0.337 nan 8.190 nan 0.000 0.457 1723 S N -0.430 115.345 115.700 0.126 0.000 2.465 1723 S HA -0.298 4.172 4.470 -0.000 0.000 0.241 1723 S C 1.867 176.526 174.600 0.098 0.000 1.000 1723 S CA 1.132 59.399 58.200 0.111 0.000 0.964 1723 S CB -0.360 62.919 63.200 0.132 0.000 0.763 1723 S HN 0.554 nan 8.310 nan 0.000 0.512 1724 Q N 0.495 120.364 119.800 0.115 0.000 2.297 1724 Q HA -0.066 4.274 4.340 -0.000 0.000 0.208 1724 Q C 2.185 178.231 176.000 0.077 0.000 0.981 1724 Q CA 1.318 57.182 55.803 0.103 0.000 0.876 1724 Q CB 0.023 28.840 28.738 0.132 0.000 0.921 1724 Q HN 0.417 nan 8.270 nan 0.000 0.446 1725 R N -1.145 119.398 120.500 0.072 0.000 2.562 1725 R HA 0.373 4.713 4.340 -0.000 0.000 0.191 1725 R C -0.432 175.893 176.300 0.042 0.000 0.835 1725 R CA 0.700 56.831 56.100 0.052 0.000 1.036 1725 R CB -0.400 29.929 30.300 0.048 0.000 1.437 1725 R HN 0.004 nan 8.270 nan 0.000 0.654 1726 A N 1.874 124.719 122.820 0.042 0.000 2.608 1726 A HA -0.116 4.204 4.320 -0.000 0.000 0.246 1726 A C 0.160 177.761 177.584 0.028 0.000 0.998 1726 A CA 1.021 53.075 52.037 0.028 0.000 0.796 1726 A CB -0.219 18.796 19.000 0.024 0.000 0.895 1726 A HN 0.551 nan 8.150 nan 0.000 0.508 1727 D N 1.689 122.101 120.400 0.020 0.000 2.084 1727 D HA 0.145 4.785 4.640 -0.000 0.000 0.194 1727 D C 1.215 177.527 176.300 0.019 0.000 0.990 1727 D CA 2.154 56.166 54.000 0.019 0.000 0.826 1727 D CB -0.028 40.781 40.800 0.014 0.000 0.971 1727 D HN 0.780 nan 8.370 nan 0.000 0.453 1728 G N -0.797 108.013 108.800 0.017 0.000 2.448 1728 G HA2 0.547 4.507 3.960 -0.000 0.000 0.324 1728 G HA3 0.547 4.507 3.960 -0.000 0.000 0.324 1728 G C -1.204 173.712 174.900 0.027 0.000 1.203 1728 G CA -0.474 44.638 45.100 0.020 0.000 0.954 1728 G HN 0.008 nan 8.290 nan 0.000 0.480 1729 V N 0.986 120.928 119.914 0.046 0.000 2.540 1729 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 1729 V C -0.407 175.742 176.094 0.091 0.000 1.035 1729 V CA -0.718 61.624 62.300 0.070 0.000 0.873 1729 V CB 1.694 33.590 31.823 0.121 0.000 0.992 1729 V HN 0.579 nan 8.190 nan 0.000 0.428 1730 V N 3.162 123.132 119.914 0.093 0.000 2.487 1730 V HA 0.934 5.054 4.120 -0.000 0.000 0.298 1730 V C 0.095 176.291 176.094 0.170 0.000 1.028 1730 V CA -0.412 61.969 62.300 0.135 0.000 0.860 1730 V CB 1.581 33.501 31.823 0.161 0.000 0.991 1730 V HN 1.081 nan 8.190 nan 0.000 0.427 1731 A N 2.748 125.683 122.820 0.191 0.000 2.486 1731 A HA 0.800 5.120 4.320 -0.000 0.000 0.300 1731 A C 0.677 178.339 177.584 0.131 0.000 1.048 1731 A CA -0.114 52.036 52.037 0.189 0.000 0.696 1731 A CB 1.595 20.675 19.000 0.133 0.000 1.278 1731 A HN 2.152 nan 8.150 nan 0.000 0.405 1732 G N -0.098 108.764 108.800 0.103 0.000 2.283 1732 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.280 1732 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.280 1732 G C 0.562 175.514 174.900 0.087 0.000 1.029 1732 G CA 0.520 45.662 45.100 0.069 0.000 0.840 1732 G HN 1.267 nan 8.290 nan 0.000 0.505 1733 C N 0.770 120.135 119.300 0.110 0.000 2.492 1733 C HA 0.593 5.053 4.460 -0.000 0.000 0.317 1733 C C 2.174 177.191 174.990 0.045 0.000 1.347 1733 C CA 0.145 59.228 59.018 0.109 0.000 1.759 1733 C CB -1.432 26.429 27.740 0.202 0.000 2.127 1733 C HN 1.636 nan 8.230 nan 0.000 0.579 1734 G N 1.674 110.512 108.800 0.062 0.000 2.578 1734 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.313 1734 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.313 1734 G C 1.084 176.049 174.900 0.110 0.000 1.324 1734 G CA 1.183 46.330 45.100 0.078 0.000 0.955 1734 G HN 1.060 nan 8.290 nan 0.000 0.541 1735 V N -1.796 118.180 119.914 0.103 0.000 3.041 1735 V HA 0.043 4.163 4.120 -0.000 0.000 0.260 1735 V C 2.443 178.569 176.094 0.054 0.000 1.105 1735 V CA 2.684 65.067 62.300 0.138 0.000 1.125 1735 V CB -0.361 31.472 31.823 0.016 0.000 0.730 1735 V HN 0.806 nan 8.190 nan 0.000 0.479 1736 Q N 1.256 121.010 119.800 -0.077 0.000 2.197 1736 Q HA -0.149 4.191 4.340 -0.000 0.000 0.207 1736 Q C 2.180 177.859 176.000 -0.535 0.000 0.984 1736 Q CA 2.082 57.710 55.803 -0.291 0.000 0.869 1736 Q CB -0.696 27.838 28.738 -0.340 0.000 0.906 1736 Q HN 0.755 nan 8.270 nan 0.000 0.426 1737 G N -0.332 108.302 108.800 -0.276 0.000 2.503 1737 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.221 1737 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.221 1737 G C 0.732 175.618 174.900 -0.024 0.000 1.131 1737 G CA 1.098 46.109 45.100 -0.148 0.000 0.756 1737 G HN 0.437 nan 8.290 nan 0.000 0.572 1738 Y N 0.239 120.492 120.300 -0.078 0.000 2.439 1738 Y HA 0.045 4.595 4.550 0.000 0.000 0.292 1738 Y C 2.846 178.736 175.900 -0.017 0.000 1.130 1738 Y CA 0.179 58.273 58.100 -0.011 0.000 1.254 1738 Y CB -0.326 38.157 38.460 0.038 0.000 1.000 1738 Y HN 0.066 nan 8.280 nan 0.000 0.554 1739 V N -0.660 119.285 119.914 0.052 0.000 2.358 1739 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 1739 V C 2.104 178.276 176.094 0.130 0.000 1.047 1739 V CA 1.704 64.016 62.300 0.020 0.000 1.035 1739 V CB -0.813 30.959 31.823 -0.086 0.000 0.658 1739 V HN 0.375 nan 8.190 nan 0.000 0.452 1740 F N 0.815 120.804 119.950 0.065 0.000 2.134 1740 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 1740 F C 2.482 178.284 175.800 0.003 0.000 1.097 1740 F CA 0.844 58.859 58.000 0.026 0.000 1.264 1740 F CB -0.849 38.167 39.000 0.026 0.000 1.001 1740 F HN 0.297 nan 8.300 nan 0.000 0.479 1741 G N 0.788 109.714 108.800 0.210 0.000 2.739 1741 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 1741 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 1741 G C 1.649 176.596 174.900 0.078 0.000 1.298 1741 G CA 1.496 46.653 45.100 0.096 0.000 0.804 1741 G HN 0.164 nan 8.290 nan 0.000 0.623 1742 V N 1.112 121.078 119.914 0.087 0.000 2.277 1742 V HA -0.321 3.799 4.120 -0.000 0.000 0.253 1742 V C 2.756 178.823 176.094 -0.045 0.000 1.067 1742 V CA 2.704 65.031 62.300 0.045 0.000 1.047 1742 V CB -0.773 31.096 31.823 0.075 0.000 0.649 1742 V HN 0.559 nan 8.190 nan 0.000 0.447 1743 E N -0.519 119.657 120.200 -0.038 0.000 2.085 1743 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 1743 E C 2.410 178.943 176.600 -0.112 0.000 0.994 1743 E CA 1.600 57.904 56.400 -0.159 0.000 0.801 1743 E CB -0.199 29.513 29.700 0.020 0.000 0.743 1743 E HN 0.374 nan 8.360 nan 0.000 0.453 1744 R N 0.736 121.223 120.500 -0.022 0.000 2.119 1744 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 1744 R C 2.025 178.315 176.300 -0.017 0.000 1.088 1744 R CA 0.718 56.808 56.100 -0.017 0.000 0.984 1744 R CB -0.151 30.154 30.300 0.007 0.000 0.884 1744 R HN 0.113 nan 8.270 nan 0.000 0.447 1745 I N 0.691 121.253 120.570 -0.012 0.000 2.286 1745 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 1745 I C 2.114 178.223 176.117 -0.013 0.000 1.115 1745 I CA 1.500 62.799 61.300 -0.003 0.000 1.392 1745 I CB -1.429 36.579 38.000 0.014 0.000 1.065 1745 I HN 0.243 nan 8.210 nan 0.000 0.418 1746 A N 1.095 123.882 122.820 -0.055 0.000 1.873 1746 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 1746 A C 2.636 180.211 177.584 -0.016 0.000 1.186 1746 A CA 1.989 53.995 52.037 -0.053 0.000 0.616 1746 A CB -0.861 18.017 19.000 -0.203 0.000 0.823 1746 A HN 0.393 nan 8.150 nan 0.000 0.442 1747 A N -0.354 122.447 122.820 -0.032 0.000 1.892 1747 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 1747 A C 2.140 179.728 177.584 0.006 0.000 1.188 1747 A CA 1.780 53.815 52.037 -0.004 0.000 0.631 1747 A CB -0.619 18.374 19.000 -0.012 0.000 0.822 1747 A HN 0.485 nan 8.150 nan 0.000 0.447 1748 L N -1.713 119.512 121.223 0.003 0.000 2.375 1748 L HA 0.057 4.397 4.340 -0.000 0.000 0.215 1748 L C 2.801 179.680 176.870 0.014 0.000 1.108 1748 L CA 0.502 55.347 54.840 0.009 0.000 0.830 1748 L CB -0.365 41.699 42.059 0.008 0.000 0.959 1748 L HN 0.463 nan 8.230 nan 0.000 0.457 1749 A N 0.316 123.146 122.820 0.016 0.000 1.865 1749 A HA 0.263 4.583 4.320 -0.000 0.000 0.216 1749 A C 1.470 179.068 177.584 0.024 0.000 1.315 1749 A CA 0.873 52.923 52.037 0.022 0.000 0.605 1749 A CB -1.117 17.898 19.000 0.025 0.000 0.984 1749 A HN 0.290 nan 8.150 nan 0.000 0.470 1750 G N 0.000 108.817 108.800 0.029 0.000 5.446 1750 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1750 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1750 G CA 0.000 45.119 45.100 0.031 0.000 0.502 1750 G HN 0.000 nan 8.290 nan 0.000 0.925