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 1nlx_1_G DATA FIRST_RESID 1604 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 1604 A HA 0.000 nan 4.320 nan 0.000 0.244 1604 A C 0.000 177.588 177.584 0.006 0.000 1.274 1604 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1604 A CB 0.000 19.003 19.000 0.005 0.000 0.831 1605 T N 1.404 115.961 114.554 0.005 0.000 3.088 1605 T HA 0.082 4.432 4.350 0.000 0.000 0.259 1605 T C 1.571 176.275 174.700 0.006 0.000 1.122 1605 T CA 1.868 63.971 62.100 0.004 0.000 1.095 1605 T CB -0.334 68.535 68.868 0.002 0.000 0.930 1605 T HN 0.612 nan 8.240 nan 0.000 0.508 1606 T N 1.613 116.172 114.554 0.008 0.000 2.812 1606 T HA -0.060 4.290 4.350 0.000 0.000 0.264 1606 T C 1.922 176.630 174.700 0.013 0.000 1.042 1606 T CA 0.901 63.007 62.100 0.010 0.000 1.140 1606 T CB -0.159 68.716 68.868 0.011 0.000 0.870 1606 T HN 0.224 nan 8.240 nan 0.000 0.445 1607 E N 1.465 121.673 120.200 0.013 0.000 2.085 1607 E HA -0.140 4.210 4.350 0.000 0.000 0.194 1607 E C 2.130 178.740 176.600 0.018 0.000 0.994 1607 E CA 1.332 57.742 56.400 0.016 0.000 0.801 1607 E CB -0.234 29.475 29.700 0.015 0.000 0.743 1607 E HN 0.614 nan 8.360 nan 0.000 0.453 1608 E N -0.266 119.942 120.200 0.013 0.000 2.051 1608 E HA -0.242 4.108 4.350 0.000 0.000 0.192 1608 E C 2.124 178.732 176.600 0.012 0.000 0.991 1608 E CA 1.287 57.693 56.400 0.011 0.000 0.799 1608 E CB -0.015 29.687 29.700 0.003 0.000 0.748 1608 E HN 0.342 nan 8.360 nan 0.000 0.449 1609 Q N 0.384 120.191 119.800 0.011 0.000 2.030 1609 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 1609 Q C 2.268 178.282 176.000 0.024 0.000 0.986 1609 Q CA 1.761 57.572 55.803 0.014 0.000 0.843 1609 Q CB -0.211 28.534 28.738 0.013 0.000 0.904 1609 Q HN 0.119 nan 8.270 nan 0.000 0.420 1610 K N 0.872 121.288 120.400 0.027 0.000 2.044 1610 K HA -0.182 4.138 4.320 0.000 0.000 0.210 1610 K C 2.041 178.668 176.600 0.046 0.000 1.049 1610 K CA 1.155 57.463 56.287 0.035 0.000 0.927 1610 K CB -0.138 32.380 32.500 0.031 0.000 0.713 1610 K HN 0.152 nan 8.250 nan 0.000 0.443 1611 L N 0.967 122.215 121.223 0.042 0.000 2.083 1611 L HA -0.203 4.137 4.340 0.000 0.000 0.209 1611 L C 2.357 179.266 176.870 0.065 0.000 1.083 1611 L CA 0.636 55.509 54.840 0.055 0.000 0.752 1611 L CB -0.382 41.704 42.059 0.046 0.000 0.899 1611 L HN 0.269 nan 8.230 nan 0.000 0.433 1612 I N -0.331 120.266 120.570 0.045 0.000 2.286 1612 I HA -0.218 3.952 4.170 0.000 0.000 0.248 1612 I C 2.561 178.726 176.117 0.079 0.000 1.115 1612 I CA 1.256 62.581 61.300 0.042 0.000 1.392 1612 I CB -1.090 36.916 38.000 0.010 0.000 1.065 1612 I HN 0.318 nan 8.210 nan 0.000 0.418 1613 E N 1.153 121.398 120.200 0.074 0.000 2.058 1613 E HA -0.206 4.144 4.350 0.000 0.000 0.194 1613 E C 1.790 178.463 176.600 0.123 0.000 0.997 1613 E CA 1.247 57.701 56.400 0.090 0.000 0.801 1613 E CB -0.433 29.308 29.700 0.069 0.000 0.746 1613 E HN 0.489 nan 8.360 nan 0.000 0.450 1614 D N 0.601 121.070 120.400 0.116 0.000 2.104 1614 D HA -0.115 4.525 4.640 0.000 0.000 0.194 1614 D C 2.213 178.635 176.300 0.202 0.000 0.994 1614 D CA 0.830 54.911 54.000 0.136 0.000 0.830 1614 D CB -0.394 40.472 40.800 0.111 0.000 0.959 1614 D HN 0.001 nan 8.370 nan 0.000 0.452 1615 V N 1.359 121.406 119.914 0.221 0.000 2.255 1615 V HA -0.299 3.821 4.120 0.000 0.000 0.247 1615 V C 2.254 178.624 176.094 0.459 0.000 1.051 1615 V CA 2.013 64.517 62.300 0.341 0.000 1.018 1615 V CB -0.671 31.319 31.823 0.277 0.000 0.641 1615 V HN 0.162 nan 8.190 nan 0.000 0.445 1616 N N 0.201 119.119 118.700 0.363 0.000 2.104 1616 N HA -0.160 4.580 4.740 0.000 0.000 0.190 1616 N C 1.720 177.472 175.510 0.402 0.000 1.024 1616 N CA 1.659 54.971 53.050 0.437 0.000 0.853 1616 N CB -0.340 38.320 38.487 0.288 0.000 1.008 1616 N HN 0.441 nan 8.380 nan 0.000 0.424 1617 A N -0.390 122.597 122.820 0.278 0.000 1.883 1617 A HA -0.123 4.197 4.320 0.000 0.000 0.217 1617 A C 2.355 180.084 177.584 0.241 0.000 1.186 1617 A CA 2.049 54.211 52.037 0.209 0.000 0.624 1617 A CB -1.000 18.092 19.000 0.154 0.000 0.822 1617 A HN 0.378 nan 8.150 nan 0.000 0.444 1618 S N -0.942 114.946 115.700 0.313 0.000 2.368 1618 S HA -0.137 4.333 4.470 0.000 0.000 0.225 1618 S C 1.670 176.562 174.600 0.487 0.000 1.030 1618 S CA 1.465 59.879 58.200 0.356 0.000 0.999 1618 S CB -0.536 62.890 63.200 0.378 0.000 0.844 1618 S HN 0.632 nan 8.310 nan 0.000 0.459 1619 F N 2.900 123.076 119.950 0.377 0.000 2.046 1619 F HA -0.084 4.443 4.527 0.000 0.000 0.297 1619 F C 2.362 178.214 175.800 0.086 0.000 1.123 1619 F CA 1.498 59.531 58.000 0.056 0.000 1.199 1619 F CB -0.600 38.419 39.000 0.033 0.000 0.972 1619 F HN -0.042 nan 8.300 nan 0.000 0.474 1620 R N 0.717 121.182 120.500 -0.058 0.000 2.105 1620 R HA -0.061 4.279 4.340 0.000 0.000 0.239 1620 R C 2.332 178.582 176.300 -0.084 0.000 1.135 1620 R CA 1.490 57.467 56.100 -0.206 0.000 0.967 1620 R CB -1.186 29.100 30.300 -0.024 0.000 0.861 1620 R HN 0.429 nan 8.270 nan 0.000 0.442 1621 A N -0.170 122.668 122.820 0.030 0.000 1.873 1621 A HA -0.031 4.289 4.320 0.000 0.000 0.215 1621 A C 2.312 179.921 177.584 0.041 0.000 1.186 1621 A CA 1.673 53.735 52.037 0.042 0.000 0.616 1621 A CB -0.988 18.056 19.000 0.074 0.000 0.823 1621 A HN 0.403 nan 8.150 nan 0.000 0.442 1622 A N -0.580 122.287 122.820 0.077 0.000 1.902 1622 A HA -0.149 4.171 4.320 0.000 0.000 0.217 1622 A C 2.261 179.969 177.584 0.206 0.000 1.181 1622 A CA 1.832 53.906 52.037 0.061 0.000 0.623 1622 A CB -0.576 18.372 19.000 -0.088 0.000 0.818 1622 A HN 0.527 nan 8.150 nan 0.000 0.443 1623 M N -0.609 119.099 119.600 0.181 0.000 2.108 1623 M HA -0.226 4.254 4.480 0.000 0.000 0.261 1623 M C 2.527 178.861 176.300 0.056 0.000 1.066 1623 M CA 1.524 56.889 55.300 0.108 0.000 1.107 1623 M CB -0.469 31.985 32.600 -0.244 0.000 1.356 1623 M HN 0.521 nan 8.290 nan 0.000 0.406 1624 A N -0.308 122.516 122.820 0.007 0.000 1.940 1624 A HA -0.166 4.154 4.320 0.000 0.000 0.219 1624 A C 2.077 179.659 177.584 -0.004 0.000 1.176 1624 A CA 2.230 54.264 52.037 -0.005 0.000 0.631 1624 A CB -1.197 17.799 19.000 -0.007 0.000 0.814 1624 A HN 0.474 nan 8.150 nan 0.000 0.446 1625 T N -0.846 113.711 114.554 0.005 0.000 2.897 1625 T HA -0.112 4.238 4.350 0.000 0.000 0.271 1625 T C 1.781 176.458 174.700 -0.039 0.000 1.084 1625 T CA 1.841 63.931 62.100 -0.016 0.000 1.123 1625 T CB -0.351 68.504 68.868 -0.022 0.000 0.865 1625 T HN 0.519 nan 8.240 nan 0.000 0.496 1626 T N 0.808 115.334 114.554 -0.046 0.000 3.088 1626 T HA 0.295 4.645 4.350 0.000 0.000 0.259 1626 T C 2.141 176.777 174.700 -0.106 0.000 1.122 1626 T CA 0.618 62.639 62.100 -0.132 0.000 1.095 1626 T CB -0.357 68.340 68.868 -0.285 0.000 0.930 1626 T HN 0.391 nan 8.240 nan 0.000 0.508 1627 A N 2.067 124.853 122.820 -0.056 0.000 1.929 1627 A HA -0.227 4.093 4.320 0.000 0.000 0.221 1627 A C 1.883 179.442 177.584 -0.041 0.000 1.211 1627 A CA 2.402 54.415 52.037 -0.039 0.000 0.657 1627 A CB -0.615 18.370 19.000 -0.025 0.000 0.827 1627 A HN 0.692 nan 8.150 nan 0.000 0.462 1628 N N -1.570 117.103 118.700 -0.045 0.000 2.184 1628 N HA 0.247 4.987 4.740 0.000 0.000 0.206 1628 N C -0.041 175.442 175.510 -0.045 0.000 1.151 1628 N CA 0.287 53.314 53.050 -0.039 0.000 0.878 1628 N CB 1.177 39.647 38.487 -0.029 0.000 1.014 1628 N HN 0.441 nan 8.380 nan 0.000 0.512 1629 V N 0.086 119.961 119.914 -0.064 0.000 2.732 1629 V HA 0.485 4.606 4.120 0.000 0.000 0.297 1629 V C -2.355 173.701 176.094 -0.064 0.000 1.060 1629 V CA -1.986 60.275 62.300 -0.065 0.000 1.038 1629 V CB 0.952 32.725 31.823 -0.083 0.000 1.003 1629 V HN -0.059 nan 8.190 nan 0.000 0.481 1630 P HA 0.273 nan 4.420 nan 0.000 0.271 1630 P C -2.325 174.950 177.300 -0.041 0.000 1.218 1630 P CA -1.345 61.734 63.100 -0.035 0.000 0.780 1630 P CB 0.564 32.251 31.700 -0.022 0.000 0.901 1631 P HA -0.328 nan 4.420 nan 0.000 0.224 1631 P C 1.519 178.814 177.300 -0.008 0.000 1.153 1631 P CA 3.018 66.107 63.100 -0.018 0.000 0.947 1631 P CB -0.617 31.086 31.700 0.005 0.000 0.790 1632 A N -1.350 121.472 122.820 0.003 0.000 2.076 1632 A HA -0.211 4.109 4.320 0.000 0.000 0.220 1632 A C 1.539 179.136 177.584 0.022 0.000 1.160 1632 A CA 2.243 54.291 52.037 0.020 0.000 0.653 1632 A CB -1.037 17.973 19.000 0.017 0.000 0.801 1632 A HN 0.187 nan 8.150 nan 0.000 0.455 1633 D N -1.321 119.072 120.400 -0.011 0.000 2.417 1633 D HA 0.081 4.721 4.640 0.000 0.000 0.207 1633 D C 1.626 177.886 176.300 -0.067 0.000 1.075 1633 D CA 0.235 54.221 54.000 -0.023 0.000 0.851 1633 D CB -0.049 40.730 40.800 -0.035 0.000 0.976 1633 D HN 0.384 nan 8.370 nan 0.000 0.505 1634 K N 0.324 120.649 120.400 -0.125 0.000 2.034 1634 K HA -0.227 4.093 4.320 0.000 0.000 0.214 1634 K C 1.930 178.351 176.600 -0.297 0.000 1.051 1634 K CA 1.224 57.315 56.287 -0.326 0.000 0.931 1634 K CB -0.338 31.851 32.500 -0.518 0.000 0.715 1634 K HN 0.157 nan 8.250 nan 0.000 0.446 1635 Y N 2.702 122.894 120.300 -0.179 0.000 2.049 1635 Y HA -0.291 4.259 4.550 0.000 0.000 0.277 1635 Y C 2.087 178.025 175.900 0.063 0.000 1.143 1635 Y CA 1.758 59.885 58.100 0.045 0.000 1.115 1635 Y CB -0.273 38.259 38.460 0.119 0.000 0.975 1635 Y HN -0.020 nan 8.280 nan 0.000 0.487 1636 K N -0.881 119.462 120.400 -0.095 0.000 2.077 1636 K HA -0.228 4.092 4.320 0.000 0.000 0.213 1636 K C 1.964 178.451 176.600 -0.188 0.000 1.051 1636 K CA 2.253 58.441 56.287 -0.166 0.000 0.929 1636 K CB -1.447 31.029 32.500 -0.039 0.000 0.715 1636 K HN 0.366 nan 8.250 nan 0.000 0.451 1637 T N 1.736 116.210 114.554 -0.135 0.000 2.674 1637 T HA -0.155 4.195 4.350 0.000 0.000 0.265 1637 T C 1.622 176.235 174.700 -0.144 0.000 1.039 1637 T CA 1.546 63.572 62.100 -0.124 0.000 1.150 1637 T CB -0.501 68.302 68.868 -0.108 0.000 0.864 1637 T HN 0.300 nan 8.240 nan 0.000 0.427 1638 F N 2.174 121.967 119.950 -0.260 0.000 2.069 1638 F HA -0.115 4.412 4.527 0.000 0.000 0.298 1638 F C 2.488 178.150 175.800 -0.231 0.000 1.113 1638 F CA 1.601 59.470 58.000 -0.219 0.000 1.214 1638 F CB -0.377 38.533 39.000 -0.151 0.000 0.978 1638 F HN 0.072 nan 8.300 nan 0.000 0.474 1639 E N 0.560 120.414 120.200 -0.578 0.000 2.070 1639 E HA -0.277 4.073 4.350 0.000 0.000 0.197 1639 E C 2.329 178.696 176.600 -0.388 0.000 1.004 1639 E CA 1.378 57.409 56.400 -0.615 0.000 0.805 1639 E CB -0.504 28.826 29.700 -0.616 0.000 0.744 1639 E HN 0.521 nan 8.360 nan 0.000 0.451 1640 A N 1.187 123.833 122.820 -0.289 0.000 1.877 1640 A HA -0.138 4.183 4.320 0.000 0.000 0.216 1640 A C 2.409 179.878 177.584 -0.192 0.000 1.186 1640 A CA 2.270 54.192 52.037 -0.191 0.000 0.620 1640 A CB -0.738 18.177 19.000 -0.143 0.000 0.822 1640 A HN 0.360 nan 8.150 nan 0.000 0.443 1641 A N -1.557 121.132 122.820 -0.218 0.000 1.902 1641 A HA -0.032 4.289 4.320 0.000 0.000 0.217 1641 A C 2.043 179.538 177.584 -0.148 0.000 1.181 1641 A CA 1.678 53.617 52.037 -0.163 0.000 0.623 1641 A CB -0.664 18.252 19.000 -0.139 0.000 0.818 1641 A HN 0.621 nan 8.150 nan 0.000 0.443 1642 F N 1.345 120.986 119.950 -0.514 0.000 2.206 1642 F HA -0.071 4.457 4.527 0.000 0.000 0.298 1642 F C 2.438 178.096 175.800 -0.236 0.000 1.090 1642 F CA 1.921 59.651 58.000 -0.450 0.000 1.323 1642 F CB -0.810 37.656 39.000 -0.890 0.000 1.028 1642 F HN 0.198 nan 8.300 nan 0.000 0.492 1643 T N 0.155 114.544 114.554 -0.275 0.000 2.759 1643 T HA -0.162 4.188 4.350 0.000 0.000 0.269 1643 T C 2.214 176.754 174.700 -0.266 0.000 1.042 1643 T CA 1.563 63.494 62.100 -0.282 0.000 1.140 1643 T CB -0.612 68.161 68.868 -0.158 0.000 0.864 1643 T HN 0.094 nan 8.240 nan 0.000 0.455 1644 V N 2.291 122.089 119.914 -0.194 0.000 2.216 1644 V HA -0.198 3.922 4.120 0.000 0.000 0.243 1644 V C 2.778 178.786 176.094 -0.143 0.000 1.044 1644 V CA 2.183 64.398 62.300 -0.140 0.000 0.995 1644 V CB -1.178 30.587 31.823 -0.097 0.000 0.633 1644 V HN 0.632 nan 8.190 nan 0.000 0.446 1645 S N -0.161 115.464 115.700 -0.125 0.000 2.419 1645 S HA -0.221 4.249 4.470 0.000 0.000 0.235 1645 S C 1.998 176.524 174.600 -0.124 0.000 1.019 1645 S CA 1.704 59.858 58.200 -0.076 0.000 0.982 1645 S CB -0.651 62.557 63.200 0.013 0.000 0.789 1645 S HN 0.487 nan 8.310 nan 0.000 0.490 1646 S N 2.299 117.803 115.700 -0.326 0.000 2.356 1646 S HA -0.075 4.395 4.470 0.000 0.000 0.223 1646 S C 1.911 176.414 174.600 -0.161 0.000 1.032 1646 S CA 1.348 59.343 58.200 -0.342 0.000 1.005 1646 S CB -0.313 62.412 63.200 -0.792 0.000 0.867 1646 S HN 0.609 nan 8.310 nan 0.000 0.449 1647 K N 0.863 121.154 120.400 -0.183 0.000 2.074 1647 K HA -0.146 4.174 4.320 0.000 0.000 0.209 1647 K C 2.415 178.988 176.600 -0.045 0.000 1.048 1647 K CA 1.185 57.406 56.287 -0.109 0.000 0.926 1647 K CB -0.198 32.236 32.500 -0.110 0.000 0.713 1647 K HN 0.219 nan 8.250 nan 0.000 0.444 1648 R N 1.444 121.922 120.500 -0.036 0.000 2.080 1648 R HA -0.151 4.189 4.340 0.000 0.000 0.236 1648 R C 1.795 178.110 176.300 0.025 0.000 1.137 1648 R CA 2.059 58.157 56.100 -0.004 0.000 0.943 1648 R CB -0.264 30.037 30.300 0.001 0.000 0.846 1648 R HN 0.304 nan 8.270 nan 0.000 0.431 1649 N N 0.172 118.901 118.700 0.047 0.000 2.069 1649 N HA -0.215 4.525 4.740 0.000 0.000 0.191 1649 N C 1.757 177.325 175.510 0.097 0.000 1.031 1649 N CA 1.151 54.256 53.050 0.092 0.000 0.852 1649 N CB -0.146 38.433 38.487 0.154 0.000 1.018 1649 N HN 0.099 nan 8.380 nan 0.000 0.423 1650 L N 1.180 122.463 121.223 0.101 0.000 2.083 1650 L HA -0.063 4.277 4.340 0.000 0.000 0.209 1650 L C 2.206 179.111 176.870 0.058 0.000 1.083 1650 L CA 1.298 56.200 54.840 0.104 0.000 0.752 1650 L CB -0.703 41.413 42.059 0.095 0.000 0.899 1650 L HN 0.111 nan 8.230 nan 0.000 0.433 1651 A N -0.958 121.882 122.820 0.034 0.000 1.902 1651 A HA -0.229 4.092 4.320 0.000 0.000 0.217 1651 A C 1.971 179.572 177.584 0.027 0.000 1.181 1651 A CA 1.885 53.934 52.037 0.022 0.000 0.623 1651 A CB -0.836 18.169 19.000 0.009 0.000 0.818 1651 A HN 0.474 nan 8.150 nan 0.000 0.443 1652 D N -0.012 120.408 120.400 0.033 0.000 2.149 1652 D HA -0.029 4.611 4.640 0.000 0.000 0.198 1652 D C 2.187 178.509 176.300 0.035 0.000 0.990 1652 D CA 1.508 55.528 54.000 0.034 0.000 0.839 1652 D CB -0.235 40.589 40.800 0.041 0.000 0.948 1652 D HN 0.439 nan 8.370 nan 0.000 0.460 1653 A N 0.191 123.037 122.820 0.044 0.000 1.877 1653 A HA -0.136 4.184 4.320 0.000 0.000 0.216 1653 A C 2.404 180.007 177.584 0.032 0.000 1.186 1653 A CA 1.140 53.202 52.037 0.042 0.000 0.620 1653 A CB -0.827 18.206 19.000 0.055 0.000 0.822 1653 A HN 0.140 nan 8.150 nan 0.000 0.443 1654 V N 1.018 120.951 119.914 0.032 0.000 2.453 1654 V HA -0.263 3.858 4.120 0.000 0.000 0.252 1654 V C 2.778 178.883 176.094 0.019 0.000 1.068 1654 V CA 2.468 64.782 62.300 0.024 0.000 1.070 1654 V CB -0.775 31.060 31.823 0.021 0.000 0.664 1654 V HN 0.819 nan 8.190 nan 0.000 0.461 1655 S N -1.828 113.883 115.700 0.018 0.000 2.497 1655 S HA 0.102 4.572 4.470 0.000 0.000 0.218 1655 S C 1.715 176.324 174.600 0.015 0.000 1.023 1655 S CA -0.231 57.978 58.200 0.015 0.000 0.913 1655 S CB 0.104 63.312 63.200 0.013 0.000 0.800 1655 S HN 0.461 nan 8.310 nan 0.000 0.505 1656 K N 1.640 122.051 120.400 0.018 0.000 2.276 1656 K HA 0.434 4.755 4.320 0.000 0.000 0.198 1656 K C 0.411 177.021 176.600 0.016 0.000 1.052 1656 K CA 0.843 57.141 56.287 0.017 0.000 0.984 1656 K CB 0.463 32.976 32.500 0.021 0.000 0.836 1656 K HN 0.392 nan 8.250 nan 0.000 0.490 1657 A N 2.418 125.249 122.820 0.018 0.000 3.158 1657 A HA 0.268 4.588 4.320 0.000 0.000 0.302 1657 A C -2.217 175.377 177.584 0.016 0.000 1.162 1657 A CA -0.865 51.182 52.037 0.015 0.000 0.824 1657 A CB 0.776 19.785 19.000 0.015 0.000 1.322 1657 A HN -0.153 nan 8.150 nan 0.000 0.510 1658 P HA -0.272 nan 4.420 nan 0.000 0.216 1658 P C 1.010 178.318 177.300 0.014 0.000 1.153 1658 P CA 1.758 64.867 63.100 0.016 0.000 0.858 1658 P CB 0.192 31.900 31.700 0.013 0.000 0.789 1659 Q N -0.115 119.691 119.800 0.010 0.000 2.234 1659 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 1659 Q C 2.118 178.121 176.000 0.004 0.000 0.980 1659 Q CA 0.983 56.789 55.803 0.006 0.000 0.869 1659 Q CB -1.724 27.016 28.738 0.002 0.000 0.912 1659 Q HN 0.257 nan 8.270 nan 0.000 0.436 1660 L N -0.353 120.874 121.223 0.006 0.000 2.395 1660 L HA 0.012 4.352 4.340 0.000 0.000 0.218 1660 L C 1.650 178.526 176.870 0.010 0.000 1.130 1660 L CA 0.749 55.590 54.840 0.002 0.000 0.826 1660 L CB -0.096 41.966 42.059 0.005 0.000 0.941 1660 L HN 0.079 nan 8.230 nan 0.000 0.451 1661 V N 1.760 121.689 119.914 0.025 0.000 2.233 1661 V HA -0.195 3.926 4.120 0.000 0.000 0.247 1661 V C -0.116 176.005 176.094 0.044 0.000 1.050 1661 V CA 2.431 64.757 62.300 0.044 0.000 1.010 1661 V CB -2.042 29.806 31.823 0.043 0.000 0.637 1661 V HN 0.418 nan 8.190 nan 0.000 0.444 1662 P HA -0.189 nan 4.420 nan 0.000 0.218 1662 P C 1.387 178.696 177.300 0.015 0.000 1.148 1662 P CA 1.599 64.716 63.100 0.028 0.000 0.822 1662 P CB -0.033 31.678 31.700 0.018 0.000 0.784 1663 K N -0.823 119.573 120.400 -0.006 0.000 2.025 1663 K HA -0.091 4.229 4.320 0.000 0.000 0.207 1663 K C 2.227 178.788 176.600 -0.065 0.000 1.049 1663 K CA 0.872 57.137 56.287 -0.036 0.000 0.933 1663 K CB -0.710 31.762 32.500 -0.048 0.000 0.714 1663 K HN 0.021 nan 8.250 nan 0.000 0.438 1664 L N 2.061 123.249 121.223 -0.059 0.000 2.042 1664 L HA -0.214 4.126 4.340 0.000 0.000 0.210 1664 L C 1.697 178.543 176.870 -0.040 0.000 1.076 1664 L CA 1.816 56.579 54.840 -0.129 0.000 0.749 1664 L CB -0.633 41.408 42.059 -0.031 0.000 0.893 1664 L HN 0.195 nan 8.230 nan 0.000 0.432 1665 D N -0.862 119.610 120.400 0.120 0.000 2.149 1665 D HA -0.192 4.449 4.640 0.000 0.000 0.198 1665 D C 2.106 178.503 176.300 0.163 0.000 0.990 1665 D CA 0.826 54.962 54.000 0.227 0.000 0.839 1665 D CB 0.081 40.968 40.800 0.144 0.000 0.948 1665 D HN 0.334 nan 8.370 nan 0.000 0.460 1666 E N 0.723 120.956 120.200 0.056 0.000 2.031 1666 E HA -0.135 4.215 4.350 0.000 0.000 0.193 1666 E C 2.461 179.063 176.600 0.003 0.000 0.994 1666 E CA 0.890 57.306 56.400 0.027 0.000 0.800 1666 E CB -0.154 29.537 29.700 -0.015 0.000 0.752 1666 E HN 0.277 nan 8.360 nan 0.000 0.447 1667 V N -1.088 118.761 119.914 -0.109 0.000 2.287 1667 V HA -0.283 3.838 4.120 0.000 0.000 0.248 1667 V C 2.215 178.290 176.094 -0.032 0.000 1.053 1667 V CA 1.796 63.955 62.300 -0.234 0.000 1.027 1667 V CB -1.490 30.003 31.823 -0.550 0.000 0.646 1667 V HN 0.204 nan 8.190 nan 0.000 0.447 1668 Y N 1.663 122.077 120.300 0.190 0.000 2.097 1668 Y HA -0.195 4.356 4.550 0.000 0.000 0.282 1668 Y C 2.990 179.118 175.900 0.380 0.000 1.152 1668 Y CA 1.915 60.276 58.100 0.434 0.000 1.136 1668 Y CB -0.521 38.198 38.460 0.431 0.000 0.975 1668 Y HN 0.297 nan 8.280 nan 0.000 0.498 1669 N N 0.266 119.203 118.700 0.395 0.000 2.104 1669 N HA -0.211 4.529 4.740 0.000 0.000 0.190 1669 N C 1.981 177.610 175.510 0.199 0.000 1.024 1669 N CA 1.299 54.516 53.050 0.278 0.000 0.853 1669 N CB -0.758 37.828 38.487 0.165 0.000 1.008 1669 N HN 0.388 nan 8.380 nan 0.000 0.424 1670 A N 1.288 124.172 122.820 0.106 0.000 1.884 1670 A HA -0.143 4.178 4.320 0.000 0.000 0.219 1670 A C 2.434 179.996 177.584 -0.037 0.000 1.197 1670 A CA 2.582 54.633 52.037 0.023 0.000 0.637 1670 A CB -1.032 17.957 19.000 -0.018 0.000 0.827 1670 A HN 0.372 nan 8.150 nan 0.000 0.450 1671 A N -2.047 120.705 122.820 -0.113 0.000 1.873 1671 A HA -0.008 4.313 4.320 0.000 0.000 0.215 1671 A C 2.108 179.546 177.584 -0.243 0.000 1.186 1671 A CA 1.488 53.241 52.037 -0.473 0.000 0.616 1671 A CB -0.798 17.377 19.000 -1.375 0.000 0.823 1671 A HN 0.577 nan 8.150 nan 0.000 0.442 1672 Y N 0.808 121.179 120.300 0.118 0.000 2.224 1672 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 1672 Y C 2.503 178.515 175.900 0.186 0.000 1.146 1672 Y CA 1.705 60.015 58.100 0.351 0.000 1.182 1672 Y CB -0.141 38.532 38.460 0.356 0.000 0.983 1672 Y HN 0.330 nan 8.280 nan 0.000 0.524 1673 N N -0.440 118.410 118.700 0.250 0.000 2.216 1673 N HA -0.099 4.641 4.740 0.000 0.000 0.183 1673 N C 2.001 177.579 175.510 0.113 0.000 1.017 1673 N CA 1.112 54.267 53.050 0.175 0.000 0.861 1673 N CB -0.453 38.129 38.487 0.159 0.000 0.986 1673 N HN 0.353 nan 8.380 nan 0.000 0.428 1674 A N 1.169 123.961 122.820 -0.047 0.000 1.877 1674 A HA 0.001 4.322 4.320 0.000 0.000 0.216 1674 A C 2.350 179.892 177.584 -0.071 0.000 1.186 1674 A CA 1.961 53.877 52.037 -0.202 0.000 0.620 1674 A CB -0.775 17.835 19.000 -0.650 0.000 0.822 1674 A HN 0.308 nan 8.150 nan 0.000 0.443 1675 A N -0.182 122.623 122.820 -0.025 0.000 1.930 1675 A HA -0.133 4.187 4.320 0.000 0.000 0.217 1675 A C 1.786 179.329 177.584 -0.067 0.000 1.175 1675 A CA 2.014 54.008 52.037 -0.073 0.000 0.627 1675 A CB -0.668 18.266 19.000 -0.110 0.000 0.815 1675 A HN 0.564 nan 8.150 nan 0.000 0.443 1676 D N -0.866 119.541 120.400 0.011 0.000 2.149 1676 D HA -0.195 4.445 4.640 0.000 0.000 0.198 1676 D C 1.493 177.690 176.300 -0.172 0.000 0.990 1676 D CA 1.399 55.363 54.000 -0.059 0.000 0.839 1676 D CB -0.240 40.520 40.800 -0.068 0.000 0.948 1676 D HN 0.594 nan 8.370 nan 0.000 0.460 1677 H N -0.849 118.221 119.070 -0.000 0.000 2.529 1677 H HA 0.474 5.030 4.556 0.000 0.000 0.277 1677 H C 0.179 175.495 175.328 -0.021 0.000 1.004 1677 H CA 0.304 56.348 56.048 -0.008 0.000 1.167 1677 H CB 0.209 29.962 29.762 -0.014 0.000 1.445 1677 H HN 0.121 nan 8.280 nan 0.000 0.554 1678 A N 0.956 123.803 122.820 0.045 0.000 2.282 1678 A HA 0.652 4.972 4.320 0.000 0.000 0.319 1678 A C 0.298 177.882 177.584 -0.001 0.000 1.121 1678 A CA -0.264 51.782 52.037 0.014 0.000 0.836 1678 A CB 0.603 19.592 19.000 -0.018 0.000 1.146 1678 A HN 0.293 nan 8.150 nan 0.000 0.494 1679 A N 2.152 124.976 122.820 0.008 0.000 2.462 1679 A HA 0.495 4.816 4.320 0.000 0.000 0.243 1679 A C -1.329 176.253 177.584 -0.004 0.000 1.076 1679 A CA -0.868 51.174 52.037 0.008 0.000 0.773 1679 A CB -0.493 18.516 19.000 0.015 0.000 1.010 1679 A HN 0.596 nan 8.150 nan 0.000 0.493 1680 P HA -0.309 nan 4.420 nan 0.000 0.219 1680 P C 1.113 178.423 177.300 0.016 0.000 1.158 1680 P CA 2.319 65.425 63.100 0.010 0.000 0.895 1680 P CB -0.033 31.684 31.700 0.027 0.000 0.792 1681 E N -1.082 119.131 120.200 0.022 0.000 2.209 1681 E HA -0.192 4.158 4.350 0.000 0.000 0.196 1681 E C 0.972 177.594 176.600 0.036 0.000 0.993 1681 E CA 1.311 57.730 56.400 0.031 0.000 0.819 1681 E CB -0.753 28.962 29.700 0.026 0.000 0.745 1681 E HN 0.353 nan 8.360 nan 0.000 0.477 1682 D N 0.709 121.119 120.400 0.018 0.000 2.389 1682 D HA 0.045 4.685 4.640 0.000 0.000 0.206 1682 D C 1.375 177.668 176.300 -0.012 0.000 1.055 1682 D CA 0.039 54.049 54.000 0.017 0.000 0.856 1682 D CB 0.112 40.920 40.800 0.014 0.000 0.957 1682 D HN 0.150 nan 8.370 nan 0.000 0.509 1683 K N 0.658 121.013 120.400 -0.075 0.000 2.032 1683 K HA -0.242 4.078 4.320 0.000 0.000 0.218 1683 K C 2.082 178.568 176.600 -0.191 0.000 1.054 1683 K CA 1.388 57.523 56.287 -0.253 0.000 0.941 1683 K CB -0.401 31.786 32.500 -0.522 0.000 0.720 1683 K HN 0.124 nan 8.250 nan 0.000 0.449 1684 Y N 1.998 122.217 120.300 -0.136 0.000 2.097 1684 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 1684 Y C 2.383 178.287 175.900 0.007 0.000 1.152 1684 Y CA 1.909 60.028 58.100 0.033 0.000 1.136 1684 Y CB -0.364 38.130 38.460 0.056 0.000 0.975 1684 Y HN 0.179 nan 8.280 nan 0.000 0.498 1685 E N -0.238 119.918 120.200 -0.074 0.000 2.110 1685 E HA -0.206 4.144 4.350 0.000 0.000 0.193 1685 E C 2.261 178.824 176.600 -0.062 0.000 0.988 1685 E CA 1.005 57.317 56.400 -0.146 0.000 0.804 1685 E CB -0.300 29.384 29.700 -0.028 0.000 0.745 1685 E HN 0.550 nan 8.360 nan 0.000 0.458 1686 A N 0.659 123.484 122.820 0.009 0.000 1.902 1686 A HA -0.187 4.134 4.320 0.000 0.000 0.217 1686 A C 1.961 179.635 177.584 0.150 0.000 1.181 1686 A CA 1.327 53.421 52.037 0.095 0.000 0.623 1686 A CB -0.831 18.182 19.000 0.023 0.000 0.818 1686 A HN 0.484 nan 8.150 nan 0.000 0.443 1687 F N 0.585 120.496 119.950 -0.065 0.000 2.060 1687 F HA -0.129 4.399 4.527 0.000 0.000 0.295 1687 F C 2.341 178.128 175.800 -0.022 0.000 1.120 1687 F CA 1.902 59.889 58.000 -0.021 0.000 1.205 1687 F CB -0.580 38.425 39.000 0.008 0.000 0.986 1687 F HN 0.021 nan 8.300 nan 0.000 0.470 1688 V N 0.700 120.709 119.914 0.158 0.000 2.252 1688 V HA -0.316 3.804 4.120 0.000 0.000 0.249 1688 V C 2.422 178.589 176.094 0.122 0.000 1.056 1688 V CA 1.978 64.357 62.300 0.132 0.000 1.022 1688 V CB -0.987 30.651 31.823 -0.308 0.000 0.641 1688 V HN 0.473 nan 8.190 nan 0.000 0.445 1689 L N -0.053 121.173 121.223 0.005 0.000 1.989 1689 L HA -0.228 4.113 4.340 0.000 0.000 0.211 1689 L C 2.324 179.113 176.870 -0.134 0.000 1.071 1689 L CA 2.302 57.100 54.840 -0.069 0.000 0.749 1689 L CB -1.008 40.991 42.059 -0.100 0.000 0.890 1689 L HN 0.442 nan 8.230 nan 0.000 0.431 1690 H N -2.196 116.825 119.070 -0.082 0.000 2.423 1690 H HA -0.107 4.449 4.556 0.000 0.000 0.297 1690 H C 1.708 176.921 175.328 -0.192 0.000 1.075 1690 H CA 1.938 57.911 56.048 -0.125 0.000 1.342 1690 H CB -0.268 29.415 29.762 -0.132 0.000 1.395 1690 H HN 0.437 nan 8.280 nan 0.000 0.530 1691 F N 1.180 120.954 119.950 -0.295 0.000 2.098 1691 F HA -0.219 4.308 4.527 0.000 0.000 0.294 1691 F C 2.644 178.191 175.800 -0.422 0.000 1.107 1691 F CA 1.334 59.053 58.000 -0.468 0.000 1.234 1691 F CB -0.443 38.120 39.000 -0.728 0.000 1.002 1691 F HN 0.179 nan 8.300 nan 0.000 0.472 1692 S N -0.204 115.421 115.700 -0.126 0.000 2.359 1692 S HA -0.262 4.208 4.470 0.000 0.000 0.224 1692 S C 1.861 176.360 174.600 -0.168 0.000 1.035 1692 S CA 1.647 59.801 58.200 -0.076 0.000 1.018 1692 S CB -0.956 62.325 63.200 0.134 0.000 0.876 1692 S HN 0.624 nan 8.310 nan 0.000 0.448 1693 E N 1.756 121.856 120.200 -0.166 0.000 2.047 1693 E HA -0.007 4.343 4.350 0.000 0.000 0.191 1693 E C 2.564 179.049 176.600 -0.191 0.000 0.987 1693 E CA 0.946 57.252 56.400 -0.155 0.000 0.799 1693 E CB -0.474 29.139 29.700 -0.145 0.000 0.752 1693 E HN 0.695 nan 8.360 nan 0.000 0.449 1694 A N 1.309 123.980 122.820 -0.247 0.000 1.940 1694 A HA -0.194 4.126 4.320 0.000 0.000 0.219 1694 A C 2.167 179.553 177.584 -0.330 0.000 1.176 1694 A CA 1.137 53.016 52.037 -0.264 0.000 0.631 1694 A CB -0.531 18.295 19.000 -0.291 0.000 0.814 1694 A HN 0.204 nan 8.150 nan 0.000 0.446 1695 L N -0.490 120.446 121.223 -0.478 0.000 2.093 1695 L HA -0.072 4.268 4.340 0.000 0.000 0.208 1695 L C 2.451 179.182 176.870 -0.231 0.000 1.085 1695 L CA 1.817 56.395 54.840 -0.436 0.000 0.755 1695 L CB -0.499 41.225 42.059 -0.560 0.000 0.904 1695 L HN 0.337 nan 8.230 nan 0.000 0.435 1696 R N -0.776 119.617 120.500 -0.179 0.000 2.096 1696 R HA -0.108 4.232 4.340 0.000 0.000 0.235 1696 R C 2.277 178.522 176.300 -0.093 0.000 1.127 1696 R CA 1.771 57.809 56.100 -0.104 0.000 0.968 1696 R CB -0.373 29.881 30.300 -0.077 0.000 0.861 1696 R HN 0.385 nan 8.270 nan 0.000 0.440 1697 I N 0.135 120.639 120.570 -0.109 0.000 2.142 1697 I HA -0.286 3.884 4.170 0.000 0.000 0.240 1697 I C 1.962 178.028 176.117 -0.085 0.000 1.078 1697 I CA 1.070 62.318 61.300 -0.086 0.000 1.343 1697 I CB -0.155 37.792 38.000 -0.088 0.000 1.046 1697 I HN 0.095 nan 8.210 nan 0.000 0.405 1698 I N 0.992 121.494 120.570 -0.114 0.000 2.335 1698 I HA -0.254 3.916 4.170 0.000 0.000 0.251 1698 I C 2.442 178.512 176.117 -0.078 0.000 1.129 1698 I CA 1.466 62.705 61.300 -0.103 0.000 1.402 1698 I CB -0.581 37.334 38.000 -0.142 0.000 1.069 1698 I HN 0.148 nan 8.210 nan 0.000 0.424 1699 A N -0.566 122.206 122.820 -0.079 0.000 2.167 1699 A HA 0.332 4.652 4.320 0.000 0.000 0.214 1699 A C 1.943 179.504 177.584 -0.038 0.000 1.151 1699 A CA 0.813 52.818 52.037 -0.053 0.000 0.735 1699 A CB -0.825 18.145 19.000 -0.049 0.000 0.802 1699 A HN 0.620 nan 8.150 nan 0.000 0.467 1700 G N -1.332 107.444 108.800 -0.041 0.000 2.136 1700 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 1700 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 1700 G C 0.268 175.152 174.900 -0.025 0.000 0.989 1700 G CA 0.362 45.444 45.100 -0.030 0.000 0.682 1700 G HN 0.567 nan 8.290 nan 0.000 0.522 1701 T N 2.522 117.058 114.554 -0.030 0.000 2.779 1701 T HA 0.422 4.772 4.350 0.000 0.000 0.296 1701 T C 0.043 174.731 174.700 -0.020 0.000 0.938 1701 T CA -0.206 61.880 62.100 -0.022 0.000 1.119 1701 T CB 1.801 70.654 68.868 -0.024 0.000 0.891 1701 T HN 0.224 nan 8.240 nan 0.000 0.526 1702 P HA -0.078 nan 4.420 nan 0.000 0.216 1702 P C 0.192 177.489 177.300 -0.006 0.000 1.153 1702 P CA 0.989 64.083 63.100 -0.011 0.000 0.848 1702 P CB 0.410 32.105 31.700 -0.008 0.000 0.787 1703 E N 0.881 121.080 120.200 -0.002 0.000 1.936 1703 E HA 0.099 4.449 4.350 0.000 0.000 0.267 1703 E C 0.967 177.570 176.600 0.006 0.000 1.076 1703 E CA -0.159 56.245 56.400 0.008 0.000 0.870 1703 E CB 1.369 31.075 29.700 0.010 0.000 1.093 1703 E HN 0.048 nan 8.360 nan 0.000 0.411 1704 V N 1.864 121.784 119.914 0.011 0.000 3.541 1704 V HA -0.081 4.039 4.120 0.000 0.000 0.267 1704 V C 1.425 177.530 176.094 0.018 0.000 1.213 1704 V CA 1.243 63.541 62.300 -0.003 0.000 1.149 1704 V CB -0.294 31.517 31.823 -0.021 0.000 0.822 1704 V HN 0.539 nan 8.190 nan 0.000 0.462 1705 H N 0.860 119.901 119.070 -0.047 0.000 2.283 1705 H HA 0.714 5.270 4.556 0.000 0.000 0.320 1705 H C 0.854 176.160 175.328 -0.036 0.000 1.074 1705 H CA 1.318 57.336 56.048 -0.049 0.000 1.476 1705 H CB 0.662 30.395 29.762 -0.047 0.000 1.465 1705 H HN 0.689 nan 8.280 nan 0.000 0.573 1706 A N -0.839 121.960 122.820 -0.036 0.000 2.457 1706 A HA 0.550 4.870 4.320 0.000 0.000 0.305 1706 A C -1.474 176.108 177.584 -0.003 0.000 1.110 1706 A CA -0.094 51.888 52.037 -0.092 0.000 0.616 1706 A CB 0.370 19.241 19.000 -0.216 0.000 1.371 1706 A HN 0.187 nan 8.150 nan 0.000 0.525 1707 V N 0.000 119.904 119.914 -0.016 0.000 2.409 1707 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1707 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1707 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 1707 V HN 0.000 nan 8.190 nan 0.000 0.556