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 2bt4_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 0.000 176.312 176.300 0.021 0.000 0.893 1602 R CA 0.000 56.111 56.100 0.018 0.000 0.921 1602 R CB 0.000 30.311 30.300 0.018 0.000 0.687 1603 S N 0.735 116.445 115.700 0.017 0.000 2.713 1603 S HA 0.344 4.813 4.470 -0.002 0.000 0.283 1603 S C 0.995 175.609 174.600 0.023 0.000 1.161 1603 S CA -0.782 57.430 58.200 0.021 0.000 0.999 1603 S CB 1.110 64.321 63.200 0.017 0.000 1.039 1603 S HN 0.483 nan 8.310 nan 0.000 0.548 1604 L N 1.156 122.398 121.223 0.031 0.000 2.127 1604 L HA 0.017 4.356 4.340 -0.002 0.000 0.211 1604 L C 2.814 179.701 176.870 0.027 0.000 1.089 1604 L CA 2.122 56.984 54.840 0.038 0.000 0.757 1604 L CB -1.418 40.673 42.059 0.054 0.000 0.899 1604 L HN 0.974 nan 8.230 nan 0.000 0.434 1605 A N -0.769 122.064 122.820 0.022 0.000 1.930 1605 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 1605 A C 2.034 179.620 177.584 0.004 0.000 1.175 1605 A CA 1.716 53.761 52.037 0.014 0.000 0.627 1605 A CB -0.388 18.619 19.000 0.012 0.000 0.815 1605 A HN 0.501 nan 8.150 nan 0.000 0.443 1606 N N -0.612 118.088 118.700 -0.000 0.000 2.325 1606 N HA 0.322 5.061 4.740 -0.002 0.000 0.182 1606 N C 0.047 175.539 175.510 -0.029 0.000 1.088 1606 N CA 1.003 54.046 53.050 -0.012 0.000 0.879 1606 N CB 0.523 39.004 38.487 -0.009 0.000 0.983 1606 N HN 0.487 nan 8.380 nan 0.000 0.471 1607 A N 0.778 123.580 122.820 -0.029 0.000 2.594 1607 A HA 0.514 4.833 4.320 -0.002 0.000 0.296 1607 A C -2.867 174.692 177.584 -0.041 0.000 1.061 1607 A CA -1.006 50.989 52.037 -0.070 0.000 0.689 1607 A CB 1.511 20.467 19.000 -0.073 0.000 1.280 1607 A HN -0.202 nan 8.150 nan 0.000 0.406 1608 P HA 0.416 nan 4.420 nan 0.000 0.274 1608 P C -0.514 176.874 177.300 0.147 0.000 1.237 1608 P CA -0.041 63.081 63.100 0.036 0.000 0.793 1608 P CB 0.426 32.150 31.700 0.040 0.000 0.977 1609 I N 1.624 122.282 120.570 0.146 0.000 2.416 1609 I HA 0.151 4.320 4.170 -0.002 0.000 0.288 1609 I C 1.030 177.239 176.117 0.153 0.000 1.051 1609 I CA -0.560 60.826 61.300 0.143 0.000 1.375 1609 I CB 0.396 38.459 38.000 0.104 0.000 1.407 1609 I HN 0.261 nan 8.210 nan 0.000 0.516 1610 M N 8.444 128.092 119.600 0.079 0.000 2.188 1610 M HA 0.361 4.840 4.480 -0.002 0.000 0.354 1610 M C -0.792 175.467 176.300 -0.069 0.000 1.342 1610 M CA 0.590 55.824 55.300 -0.111 0.000 1.117 1610 M CB 0.077 32.462 32.600 -0.359 0.000 1.670 1610 M HN 0.355 nan 8.290 nan 0.000 0.466 1611 I N 7.189 127.698 120.570 -0.102 0.000 2.382 1611 I HA 0.341 4.509 4.170 -0.002 0.000 0.286 1611 I C -1.166 174.756 176.117 -0.325 0.000 1.002 1611 I CA -0.503 60.704 61.300 -0.154 0.000 1.135 1611 I CB 0.893 38.838 38.000 -0.091 0.000 1.288 1611 I HN 0.598 nan 8.210 nan 0.000 0.448 1612 L N 6.693 127.801 121.223 -0.192 0.000 2.329 1612 L HA 0.559 4.898 4.340 -0.002 0.000 0.279 1612 L C -0.449 176.369 176.870 -0.087 0.000 1.014 1612 L CA -0.639 54.129 54.840 -0.120 0.000 0.814 1612 L CB 1.614 43.681 42.059 0.014 0.000 1.257 1612 L HN 0.564 nan 8.230 nan 0.000 0.424 1613 N N 1.629 120.295 118.700 -0.057 0.000 2.296 1613 N HA 0.420 5.159 4.740 -0.002 0.000 0.294 1613 N C -0.179 175.368 175.510 0.062 0.000 1.033 1613 N CA -0.292 52.756 53.050 -0.004 0.000 0.839 1613 N CB 2.837 41.297 38.487 -0.045 0.000 1.395 1613 N HN 0.767 nan 8.380 nan 0.000 0.479 1614 G N 1.353 110.178 108.800 0.042 0.000 2.509 1614 G HA2 0.382 4.341 3.960 -0.002 0.000 0.269 1614 G HA3 0.382 4.341 3.960 -0.002 0.000 0.269 1614 G C -2.524 172.351 174.900 -0.041 0.000 1.416 1614 G CA -0.887 44.230 45.100 0.029 0.000 1.052 1614 G HN 0.273 nan 8.290 nan 0.000 0.542 1615 P HA 0.069 nan 4.420 nan 0.000 0.269 1615 P C -0.190 177.032 177.300 -0.130 0.000 1.209 1615 P CA 0.149 63.141 63.100 -0.180 0.000 0.776 1615 P CB 0.943 32.420 31.700 -0.372 0.000 0.876 1616 N N 0.010 118.659 118.700 -0.085 0.000 2.946 1616 N HA -0.163 4.576 4.740 -0.002 0.000 0.207 1616 N C 1.108 176.578 175.510 -0.066 0.000 0.906 1616 N CA 0.992 53.997 53.050 -0.074 0.000 1.035 1616 N CB -1.740 36.692 38.487 -0.092 0.000 0.998 1616 N HN 0.384 nan 8.380 nan 0.000 0.595 1617 L N 2.224 123.420 121.223 -0.046 0.000 2.362 1617 L HA -0.067 4.272 4.340 -0.002 0.000 0.219 1617 L C 2.133 179.007 176.870 0.005 0.000 1.134 1617 L CA 1.216 56.041 54.840 -0.025 0.000 0.807 1617 L CB -0.450 41.623 42.059 0.023 0.000 0.927 1617 L HN 0.356 nan 8.230 nan 0.000 0.447 1618 N N 1.164 119.874 118.700 0.018 0.000 2.334 1618 N HA -0.222 4.517 4.740 -0.002 0.000 0.187 1618 N C 1.374 176.887 175.510 0.004 0.000 1.016 1618 N CA 1.396 54.463 53.050 0.029 0.000 0.879 1618 N CB -0.392 38.119 38.487 0.039 0.000 0.965 1618 N HN 0.428 nan 8.380 nan 0.000 0.438 1619 L N 0.185 121.396 121.223 -0.021 0.000 2.628 1619 L HA 0.292 4.631 4.340 -0.002 0.000 0.229 1619 L C 0.504 177.348 176.870 -0.045 0.000 1.137 1619 L CA -0.673 54.149 54.840 -0.030 0.000 0.909 1619 L CB -0.173 41.865 42.059 -0.034 0.000 1.137 1619 L HN 0.028 nan 8.230 nan 0.000 0.470 1620 L N 1.338 122.531 121.223 -0.050 0.000 2.578 1620 L HA 0.204 4.543 4.340 -0.002 0.000 0.279 1620 L C 1.222 178.080 176.870 -0.019 0.000 1.227 1620 L CA 1.615 56.422 54.840 -0.055 0.000 0.900 1620 L CB 0.474 42.516 42.059 -0.028 0.000 1.144 1620 L HN 0.347 nan 8.230 nan 0.000 0.496 1621 G N 2.456 111.255 108.800 -0.001 0.000 2.232 1621 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.226 1621 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.226 1621 G C 0.802 175.712 174.900 0.017 0.000 0.996 1621 G CA 0.428 45.538 45.100 0.018 0.000 0.626 1621 G HN 0.636 nan 8.290 nan 0.000 0.509 1622 Q N 0.037 119.840 119.800 0.005 0.000 2.425 1622 Q HA 0.226 4.565 4.340 -0.002 0.000 0.204 1622 Q C 1.197 177.208 176.000 0.019 0.000 0.933 1622 Q CA 1.025 56.833 55.803 0.008 0.000 0.939 1622 Q CB 0.296 29.034 28.738 -0.001 0.000 1.044 1622 Q HN 0.835 nan 8.270 nan 0.000 0.513 1623 R N -1.809 118.712 120.500 0.034 0.000 2.728 1623 R HA 0.191 4.530 4.340 -0.002 0.000 0.274 1623 R C -1.148 175.219 176.300 0.112 0.000 1.030 1623 R CA -0.914 55.220 56.100 0.056 0.000 0.876 1623 R CB 0.499 30.825 30.300 0.043 0.000 1.259 1623 R HN -0.205 nan 8.270 nan 0.000 0.468 1624 Q N -0.963 118.908 119.800 0.118 0.000 2.451 1624 Q HA -0.104 4.235 4.340 -0.002 0.000 0.305 1624 Q C -1.570 174.526 176.000 0.160 0.000 1.345 1624 Q CA 0.943 56.840 55.803 0.156 0.000 0.854 1624 Q CB -1.127 27.781 28.738 0.284 0.000 1.162 1624 Q HN 0.653 nan 8.270 nan 0.000 0.440 1625 P HA -0.176 nan 4.420 nan 0.000 0.222 1625 P C 0.740 178.068 177.300 0.047 0.000 1.147 1625 P CA 1.386 64.537 63.100 0.085 0.000 0.790 1625 P CB 0.175 31.907 31.700 0.054 0.000 0.780 1626 E N -0.276 119.936 120.200 0.019 0.000 2.204 1626 E HA -0.082 4.267 4.350 -0.002 0.000 0.194 1626 E C 2.076 178.640 176.600 -0.060 0.000 0.989 1626 E CA 0.958 57.350 56.400 -0.014 0.000 0.824 1626 E CB -0.667 29.023 29.700 -0.018 0.000 0.756 1626 E HN 0.344 nan 8.360 nan 0.000 0.477 1627 I N -1.425 119.077 120.570 -0.112 0.000 3.039 1627 I HA -0.026 4.143 4.170 -0.002 0.000 0.270 1627 I C 1.074 176.979 176.117 -0.352 0.000 1.150 1627 I CA 0.661 61.774 61.300 -0.311 0.000 1.448 1627 I CB 0.225 37.898 38.000 -0.544 0.000 1.197 1627 I HN 0.053 nan 8.210 nan 0.000 0.450 1628 Y N 0.924 121.240 120.300 0.026 0.000 2.500 1628 Y HA 0.468 5.016 4.550 -0.003 0.000 0.246 1628 Y C 1.123 177.046 175.900 0.037 0.000 1.146 1628 Y CA 0.160 58.283 58.100 0.039 0.000 1.230 1628 Y CB 0.782 39.269 38.460 0.045 0.000 1.214 1628 Y HN 0.176 nan 8.280 nan 0.000 0.526 1629 G N 0.598 109.487 108.800 0.148 0.000 2.712 1629 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.683 1629 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.683 1629 G C 0.431 175.384 174.900 0.088 0.000 1.320 1629 G CA -0.154 45.004 45.100 0.096 0.000 0.847 1629 G HN 0.369 nan 8.290 nan 0.000 0.553 1630 S N -0.813 114.919 115.700 0.052 0.000 2.539 1630 S HA 0.319 4.788 4.470 -0.002 0.000 0.221 1630 S C 0.235 174.848 174.600 0.022 0.000 0.987 1630 S CA 0.575 58.798 58.200 0.037 0.000 0.929 1630 S CB 0.475 63.690 63.200 0.025 0.000 0.832 1630 S HN 0.650 nan 8.310 nan 0.000 0.492 1631 D N 3.846 124.259 120.400 0.021 0.000 2.372 1631 D HA 0.283 4.921 4.640 -0.002 0.000 0.243 1631 D C 0.781 177.077 176.300 -0.006 0.000 1.121 1631 D CA 0.467 54.466 54.000 -0.002 0.000 0.898 1631 D CB 1.369 42.163 40.800 -0.011 0.000 1.202 1631 D HN 0.451 nan 8.370 nan 0.000 0.428 1632 T N -0.986 113.552 114.554 -0.026 0.000 2.824 1632 T HA 0.156 4.505 4.350 -0.002 0.000 0.277 1632 T C 1.230 175.899 174.700 -0.050 0.000 0.975 1632 T CA -0.793 61.289 62.100 -0.030 0.000 0.966 1632 T CB 0.781 69.628 68.868 -0.034 0.000 1.054 1632 T HN 0.119 nan 8.240 nan 0.000 0.533 1633 L N 1.118 122.322 121.223 -0.032 0.000 2.131 1633 L HA 0.158 4.497 4.340 -0.002 0.000 0.210 1633 L C 2.735 179.525 176.870 -0.134 0.000 1.092 1633 L CA 2.081 56.907 54.840 -0.023 0.000 0.759 1633 L CB -1.478 40.621 42.059 0.067 0.000 0.903 1633 L HN 0.943 nan 8.230 nan 0.000 0.435 1634 A N -1.059 121.685 122.820 -0.126 0.000 1.933 1634 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 1634 A C 1.992 179.440 177.584 -0.226 0.000 1.175 1634 A CA 1.774 53.697 52.037 -0.191 0.000 0.628 1634 A CB -0.614 18.318 19.000 -0.114 0.000 0.814 1634 A HN 0.475 nan 8.150 nan 0.000 0.444 1635 D N -0.210 120.093 120.400 -0.162 0.000 2.144 1635 D HA -0.092 4.546 4.640 -0.002 0.000 0.200 1635 D C 2.091 178.272 176.300 -0.198 0.000 0.978 1635 D CA 1.382 55.295 54.000 -0.145 0.000 0.833 1635 D CB -0.342 40.404 40.800 -0.091 0.000 0.961 1635 D HN 0.227 nan 8.370 nan 0.000 0.470 1636 V N 1.194 120.966 119.914 -0.236 0.000 2.343 1636 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 1636 V C 2.483 178.297 176.094 -0.467 0.000 1.051 1636 V CA 1.769 63.883 62.300 -0.310 0.000 1.036 1636 V CB -0.458 31.147 31.823 -0.363 0.000 0.654 1636 V HN 0.221 nan 8.190 nan 0.000 0.451 1637 E N 0.323 120.029 120.200 -0.825 0.000 2.085 1637 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 1637 E C 2.205 178.487 176.600 -0.531 0.000 0.994 1637 E CA 1.432 57.080 56.400 -1.254 0.000 0.801 1637 E CB -0.231 28.614 29.700 -1.424 0.000 0.743 1637 E HN 0.571 nan 8.360 nan 0.000 0.453 1638 A N 1.037 123.645 122.820 -0.354 0.000 1.930 1638 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 1638 A C 2.211 179.713 177.584 -0.135 0.000 1.175 1638 A CA 0.880 52.797 52.037 -0.199 0.000 0.627 1638 A CB -0.602 18.306 19.000 -0.154 0.000 0.815 1638 A HN 0.349 nan 8.150 nan 0.000 0.443 1639 L N -0.714 120.428 121.223 -0.135 0.000 2.042 1639 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 1639 L C 2.651 179.503 176.870 -0.030 0.000 1.076 1639 L CA 1.505 56.301 54.840 -0.073 0.000 0.749 1639 L CB -0.469 41.545 42.059 -0.074 0.000 0.893 1639 L HN 0.527 nan 8.230 nan 0.000 0.432 1640 C N -1.507 117.769 119.300 -0.041 0.000 2.440 1640 C HA -0.097 4.362 4.460 -0.002 0.000 0.278 1640 C C 2.750 177.768 174.990 0.047 0.000 1.295 1640 C CA 0.185 59.236 59.018 0.054 0.000 1.738 1640 C CB -0.449 27.382 27.740 0.152 0.000 1.987 1640 C HN 0.348 nan 8.230 nan 0.000 0.492 1641 V N 1.568 121.474 119.914 -0.013 0.000 2.332 1641 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 1641 V C 2.523 178.625 176.094 0.013 0.000 1.055 1641 V CA 2.321 64.620 62.300 -0.003 0.000 1.038 1641 V CB -0.669 31.129 31.823 -0.042 0.000 0.651 1641 V HN 0.632 nan 8.190 nan 0.000 0.450 1642 K N 0.429 120.830 120.400 0.002 0.000 2.031 1642 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 1642 K C 2.216 178.841 176.600 0.042 0.000 1.049 1642 K CA 1.436 57.728 56.287 0.009 0.000 0.939 1642 K CB -0.374 32.123 32.500 -0.005 0.000 0.717 1642 K HN 0.359 nan 8.250 nan 0.000 0.438 1643 A N 1.237 124.101 122.820 0.073 0.000 1.908 1643 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 1643 A C 2.385 180.100 177.584 0.218 0.000 1.181 1643 A CA 1.999 54.125 52.037 0.148 0.000 0.627 1643 A CB -0.958 18.131 19.000 0.147 0.000 0.818 1643 A HN 0.524 nan 8.150 nan 0.000 0.445 1644 A N -0.298 122.615 122.820 0.154 0.000 1.930 1644 A HA 0.199 4.518 4.320 -0.002 0.000 0.217 1644 A C 2.469 180.128 177.584 0.125 0.000 1.175 1644 A CA 1.949 54.080 52.037 0.157 0.000 0.627 1644 A CB -0.945 18.123 19.000 0.114 0.000 0.815 1644 A HN 1.090 nan 8.150 nan 0.000 0.443 1645 A N -0.222 122.638 122.820 0.067 0.000 2.019 1645 A HA 0.221 4.540 4.320 -0.002 0.000 0.219 1645 A C 2.321 179.891 177.584 -0.022 0.000 1.164 1645 A CA 1.680 53.731 52.037 0.023 0.000 0.644 1645 A CB -0.774 18.229 19.000 0.006 0.000 0.805 1645 A HN 1.058 nan 8.150 nan 0.000 0.449 1646 A N -1.538 121.246 122.820 -0.059 0.000 2.172 1646 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 1646 A C 1.421 178.680 177.584 -0.542 0.000 1.154 1646 A CA 1.120 53.001 52.037 -0.260 0.000 0.701 1646 A CB -0.541 18.284 19.000 -0.293 0.000 0.789 1646 A HN 0.682 nan 8.150 nan 0.000 0.465 1647 H N -1.914 117.173 119.070 0.030 0.000 2.662 1647 H HA 0.310 4.865 4.556 -0.001 0.000 0.268 1647 H C 1.226 176.569 175.328 0.025 0.000 1.152 1647 H CA 0.315 56.381 56.048 0.029 0.000 1.072 1647 H CB 0.219 30.003 29.762 0.038 0.000 1.660 1647 H HN 0.573 nan 8.280 nan 0.000 0.584 1648 G N 1.064 109.902 108.800 0.063 0.000 2.137 1648 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.237 1648 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.237 1648 G C 0.472 175.406 174.900 0.055 0.000 1.002 1648 G CA 0.174 45.302 45.100 0.047 0.000 0.702 1648 G HN 0.743 nan 8.290 nan 0.000 0.515 1649 G N -1.549 107.293 108.800 0.071 0.000 2.816 1649 G HA2 1.020 4.979 3.960 -0.002 0.000 0.288 1649 G HA3 1.020 4.979 3.960 -0.002 0.000 0.288 1649 G C -0.222 174.712 174.900 0.056 0.000 1.334 1649 G CA 0.585 45.724 45.100 0.065 0.000 0.978 1649 G HN 1.393 nan 8.290 nan 0.000 0.493 1650 T N -2.942 111.643 114.554 0.053 0.000 2.865 1650 T HA 0.759 5.108 4.350 -0.002 0.000 0.294 1650 T C -0.423 174.320 174.700 0.072 0.000 1.119 1650 T CA -0.351 61.778 62.100 0.049 0.000 1.007 1650 T CB 1.351 70.236 68.868 0.028 0.000 1.225 1650 T HN 1.613 nan 8.240 nan 0.000 0.515 1651 V N -1.618 118.343 119.914 0.078 0.000 3.001 1651 V HA 0.857 4.976 4.120 -0.002 0.000 0.314 1651 V C -1.578 174.586 176.094 0.117 0.000 1.099 1651 V CA -0.865 61.505 62.300 0.116 0.000 0.989 1651 V CB 1.994 33.907 31.823 0.151 0.000 1.040 1651 V HN 1.024 nan 8.190 nan 0.000 0.434 1652 D N 1.952 122.435 120.400 0.138 0.000 2.440 1652 D HA 0.389 5.028 4.640 -0.002 0.000 0.252 1652 D C -1.558 174.779 176.300 0.062 0.000 1.180 1652 D CA -0.216 53.844 54.000 0.101 0.000 0.894 1652 D CB 1.246 42.150 40.800 0.173 0.000 1.111 1652 D HN 0.603 nan 8.370 nan 0.000 0.544 1653 F N 3.969 123.868 119.950 -0.085 0.000 2.427 1653 F HA 0.539 5.065 4.527 -0.001 0.000 0.346 1653 F C -0.149 175.566 175.800 -0.141 0.000 1.120 1653 F CA -0.500 57.446 58.000 -0.089 0.000 1.033 1653 F CB 0.719 39.679 39.000 -0.067 0.000 1.126 1653 F HN 0.140 nan 8.300 nan 0.000 0.462 1654 R N 4.227 124.541 120.500 -0.309 0.000 2.771 1654 R HA 0.412 4.751 4.340 -0.002 0.000 0.274 1654 R C -1.570 174.677 176.300 -0.087 0.000 0.987 1654 R CA -1.180 54.764 56.100 -0.259 0.000 0.908 1654 R CB 2.425 32.274 30.300 -0.751 0.000 1.213 1654 R HN 0.518 nan 8.270 nan 0.000 0.468 1655 Q N 1.352 121.251 119.800 0.165 0.000 2.359 1655 Q HA 0.489 4.828 4.340 -0.002 0.000 0.274 1655 Q C -1.749 174.489 176.000 0.397 0.000 1.074 1655 Q CA -0.272 55.673 55.803 0.237 0.000 0.810 1655 Q CB 2.747 31.583 28.738 0.162 0.000 1.342 1655 Q HN 0.631 nan 8.270 nan 0.000 0.427 1656 S N 2.358 118.227 115.700 0.281 0.000 2.537 1656 S HA 0.441 4.909 4.470 -0.002 0.000 0.270 1656 S C -0.443 174.220 174.600 0.105 0.000 1.142 1656 S CA -0.490 57.812 58.200 0.170 0.000 0.870 1656 S CB 0.956 64.117 63.200 -0.064 0.000 1.112 1656 S HN 0.671 nan 8.310 nan 0.000 0.466 1657 N N 1.770 120.515 118.700 0.076 0.000 2.398 1657 N HA 0.093 4.832 4.740 -0.002 0.000 0.188 1657 N C -0.505 174.968 175.510 -0.062 0.000 1.122 1657 N CA 0.452 53.477 53.050 -0.042 0.000 0.866 1657 N CB -0.072 38.332 38.487 -0.138 0.000 0.970 1657 N HN 0.578 nan 8.380 nan 0.000 0.462 1658 H N 0.405 119.505 119.070 0.051 0.000 2.541 1658 H HA 0.096 4.651 4.556 -0.001 0.000 0.316 1658 H C 0.817 176.081 175.328 -0.107 0.000 1.043 1658 H CA -0.249 55.788 56.048 -0.019 0.000 1.232 1658 H CB 2.077 31.762 29.762 -0.129 0.000 1.406 1658 H HN 0.190 nan 8.280 nan 0.000 0.469 1659 E N 3.299 123.398 120.200 -0.168 0.000 2.049 1659 E HA -0.167 4.182 4.350 -0.002 0.000 0.198 1659 E C 1.999 178.421 176.600 -0.298 0.000 1.007 1659 E CA 1.491 57.595 56.400 -0.494 0.000 0.809 1659 E CB -0.120 29.113 29.700 -0.778 0.000 0.749 1659 E HN 0.901 nan 8.360 nan 0.000 0.450 1660 G N 0.411 109.078 108.800 -0.221 0.000 2.448 1660 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.219 1660 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.219 1660 G C 1.391 176.112 174.900 -0.298 0.000 1.127 1660 G CA 0.844 45.810 45.100 -0.223 0.000 0.766 1660 G HN 0.417 nan 8.290 nan 0.000 0.552 1661 E N -0.002 119.988 120.200 -0.350 0.000 2.107 1661 E HA -0.021 4.328 4.350 -0.002 0.000 0.191 1661 E C 2.422 178.513 176.600 -0.848 0.000 0.982 1661 E CA 0.340 56.351 56.400 -0.649 0.000 0.809 1661 E CB -0.185 29.080 29.700 -0.725 0.000 0.756 1661 E HN 0.449 nan 8.360 nan 0.000 0.459 1662 L N 0.246 121.150 121.223 -0.531 0.000 2.083 1662 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 1662 L C 2.455 179.193 176.870 -0.222 0.000 1.083 1662 L CA 0.595 55.261 54.840 -0.291 0.000 0.752 1662 L CB -0.306 41.695 42.059 -0.097 0.000 0.899 1662 L HN 0.104 nan 8.230 nan 0.000 0.433 1663 V N -0.350 119.389 119.914 -0.292 0.000 2.358 1663 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 1663 V C 2.138 177.922 176.094 -0.518 0.000 1.047 1663 V CA 1.801 63.887 62.300 -0.357 0.000 1.035 1663 V CB -0.482 31.136 31.823 -0.342 0.000 0.658 1663 V HN 0.417 nan 8.190 nan 0.000 0.452 1664 D N -0.799 119.358 120.400 -0.405 0.000 2.104 1664 D HA -0.198 4.441 4.640 -0.002 0.000 0.194 1664 D C 1.949 178.248 176.300 -0.000 0.000 0.994 1664 D CA 1.340 55.195 54.000 -0.242 0.000 0.830 1664 D CB -0.262 40.413 40.800 -0.209 0.000 0.959 1664 D HN 0.513 nan 8.370 nan 0.000 0.452 1665 W N 1.008 122.236 121.300 -0.119 0.000 2.402 1665 W HA 0.073 4.732 4.660 -0.002 0.000 0.286 1665 W C 2.355 178.819 176.519 -0.093 0.000 1.221 1665 W CA -0.122 57.171 57.345 -0.087 0.000 1.257 1665 W CB -1.037 28.370 29.460 -0.090 0.000 1.120 1665 W HN 0.032 nan 8.180 nan 0.000 0.551 1666 I N -0.851 119.782 120.570 0.104 0.000 2.226 1666 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 1666 I C 2.264 178.475 176.117 0.157 0.000 1.100 1666 I CA 1.496 62.837 61.300 0.070 0.000 1.374 1666 I CB -0.681 37.330 38.000 0.018 0.000 1.057 1666 I HN 0.048 nan 8.210 nan 0.000 0.413 1667 H N -0.161 118.946 119.070 0.061 0.000 2.387 1667 H HA -0.210 4.345 4.556 -0.002 0.000 0.299 1667 H C 2.204 177.577 175.328 0.075 0.000 1.090 1667 H CA 1.230 57.311 56.048 0.055 0.000 1.332 1667 H CB 0.073 29.862 29.762 0.044 0.000 1.386 1667 H HN 0.404 nan 8.280 nan 0.000 0.516 1668 E N 1.151 121.488 120.200 0.229 0.000 2.077 1668 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 1668 E C 2.426 179.133 176.600 0.178 0.000 0.989 1668 E CA 0.856 57.367 56.400 0.183 0.000 0.800 1668 E CB -0.047 29.760 29.700 0.178 0.000 0.746 1668 E HN 0.447 nan 8.360 nan 0.000 0.452 1669 A N 1.583 124.447 122.820 0.074 0.000 1.933 1669 A HA -0.189 4.129 4.320 -0.002 0.000 0.218 1669 A C 2.215 179.890 177.584 0.152 0.000 1.175 1669 A CA 1.473 53.536 52.037 0.043 0.000 0.628 1669 A CB -0.619 18.313 19.000 -0.114 0.000 0.814 1669 A HN 0.264 nan 8.150 nan 0.000 0.444 1670 R N -0.441 120.132 120.500 0.123 0.000 2.139 1670 R HA -0.102 4.237 4.340 -0.002 0.000 0.243 1670 R C 1.469 177.825 176.300 0.094 0.000 1.145 1670 R CA 1.753 57.913 56.100 0.100 0.000 0.976 1670 R CB -0.256 30.099 30.300 0.092 0.000 0.866 1670 R HN 0.550 nan 8.270 nan 0.000 0.449 1671 L N -0.667 120.623 121.223 0.112 0.000 2.556 1671 L HA 0.125 4.464 4.340 -0.002 0.000 0.226 1671 L C 1.024 177.945 176.870 0.085 0.000 1.089 1671 L CA 0.233 55.123 54.840 0.083 0.000 0.864 1671 L CB 0.148 42.249 42.059 0.069 0.000 1.067 1671 L HN 0.181 nan 8.230 nan 0.000 0.477 1672 N N -1.953 116.836 118.700 0.149 0.000 2.145 1672 N HA 0.120 4.859 4.740 -0.002 0.000 0.219 1672 N C -0.250 175.182 175.510 -0.130 0.000 1.266 1672 N CA 0.060 53.137 53.050 0.046 0.000 0.902 1672 N CB 1.053 39.571 38.487 0.052 0.000 1.078 1672 N HN 0.275 nan 8.380 nan 0.000 0.513 1673 H N -0.757 118.325 119.070 0.020 0.000 2.771 1673 H HA 0.251 4.807 4.556 -0.001 0.000 0.367 1673 H C 1.013 176.354 175.328 0.020 0.000 1.172 1673 H CA -0.906 55.153 56.048 0.017 0.000 1.186 1673 H CB 1.481 31.252 29.762 0.015 0.000 1.790 1673 H HN 0.064 nan 8.280 nan 0.000 0.556 1674 C N -0.559 118.821 119.300 0.133 0.000 2.696 1674 C HA 0.714 5.173 4.460 -0.002 0.000 0.264 1674 C C 0.975 176.012 174.990 0.078 0.000 1.288 1674 C CA 0.465 59.532 59.018 0.080 0.000 1.717 1674 C CB -1.160 26.613 27.740 0.054 0.000 1.893 1674 C HN 0.904 nan 8.230 nan 0.000 0.577 1675 G N -0.205 108.652 108.800 0.096 0.000 2.349 1675 G HA2 0.535 4.494 3.960 -0.002 0.000 0.294 1675 G HA3 0.535 4.494 3.960 -0.002 0.000 0.294 1675 G C -1.975 172.956 174.900 0.052 0.000 1.380 1675 G CA -0.680 44.459 45.100 0.064 0.000 0.811 1675 G HN 0.257 nan 8.290 nan 0.000 0.519 1676 I N 0.262 120.849 120.570 0.029 0.000 2.499 1676 I HA 0.450 4.619 4.170 -0.002 0.000 0.288 1676 I C -0.530 175.590 176.117 0.005 0.000 1.048 1676 I CA -1.086 60.217 61.300 0.006 0.000 1.062 1676 I CB 2.372 40.372 38.000 0.001 0.000 1.238 1676 I HN 0.234 nan 8.210 nan 0.000 0.426 1677 V N 7.212 127.127 119.914 0.001 0.000 2.370 1677 V HA 0.458 4.577 4.120 -0.002 0.000 0.283 1677 V C -0.246 175.824 176.094 -0.039 0.000 1.023 1677 V CA -0.496 61.799 62.300 -0.008 0.000 0.857 1677 V CB 1.883 33.733 31.823 0.046 0.000 0.985 1677 V HN 0.519 nan 8.190 nan 0.000 0.443 1678 I N 4.792 125.317 120.570 -0.074 0.000 2.447 1678 I HA 0.493 4.662 4.170 -0.002 0.000 0.287 1678 I C -0.544 175.470 176.117 -0.171 0.000 1.023 1678 I CA -0.451 60.799 61.300 -0.085 0.000 1.083 1678 I CB 1.581 39.556 38.000 -0.042 0.000 1.245 1678 I HN 0.580 nan 8.210 nan 0.000 0.434 1679 N N 9.502 128.111 118.700 -0.151 0.000 2.678 1679 N HA 0.390 5.129 4.740 -0.002 0.000 0.231 1679 N C -2.190 173.264 175.510 -0.092 0.000 1.038 1679 N CA -2.408 50.517 53.050 -0.209 0.000 0.932 1679 N CB 1.296 39.707 38.487 -0.126 0.000 1.176 1679 N HN 0.330 nan 8.380 nan 0.000 0.511 1680 P HA 0.084 nan 4.420 nan 0.000 0.237 1680 P C 0.527 177.833 177.300 0.010 0.000 1.178 1680 P CA 0.536 63.648 63.100 0.021 0.000 0.766 1680 P CB 0.172 31.902 31.700 0.050 0.000 0.876 1681 A N 0.715 123.539 122.820 0.006 0.000 5.584 1681 A HA -0.303 4.016 4.320 -0.002 0.000 0.303 1681 A C 2.012 179.569 177.584 -0.045 0.000 1.923 1681 A CA 1.804 53.846 52.037 0.009 0.000 0.717 1681 A CB -2.136 16.827 19.000 -0.061 0.000 1.281 1681 A HN 0.287 nan 8.150 nan 0.000 0.379 1682 A N -2.403 120.357 122.820 -0.100 0.000 2.024 1682 A HA 0.026 4.345 4.320 -0.002 0.000 0.220 1682 A C 1.815 179.399 177.584 -0.000 0.000 1.164 1682 A CA 2.266 54.302 52.037 -0.003 0.000 0.643 1682 A CB -0.817 18.155 19.000 -0.047 0.000 0.806 1682 A HN 0.967 nan 8.150 nan 0.000 0.451 1683 Y N 0.596 120.907 120.300 0.019 0.000 2.497 1683 Y HA -0.165 4.383 4.550 -0.003 0.000 0.292 1683 Y C 2.742 178.643 175.900 0.002 0.000 1.137 1683 Y CA 0.388 58.499 58.100 0.019 0.000 1.285 1683 Y CB -0.138 38.322 38.460 0.000 0.000 0.991 1683 Y HN 0.344 nan 8.280 nan 0.000 0.556 1684 S N -0.689 115.010 115.700 -0.001 0.000 2.383 1684 S HA -0.215 4.254 4.470 -0.002 0.000 0.229 1684 S C 1.258 175.821 174.600 -0.061 0.000 1.030 1684 S CA 1.469 59.617 58.200 -0.086 0.000 1.002 1684 S CB -0.360 62.695 63.200 -0.242 0.000 0.829 1684 S HN 0.582 nan 8.310 nan 0.000 0.467 1685 H N 0.660 119.876 119.070 0.243 0.000 2.544 1685 H HA 0.163 4.718 4.556 -0.001 0.000 0.269 1685 H C 2.240 177.765 175.328 0.329 0.000 0.970 1685 H CA 1.587 57.768 56.048 0.222 0.000 1.219 1685 H CB -0.268 29.636 29.762 0.237 0.000 1.421 1685 H HN 0.646 nan 8.280 nan 0.000 0.555 1686 T N -3.553 111.257 114.554 0.426 0.000 2.959 1686 T HA 0.124 4.473 4.350 -0.002 0.000 0.254 1686 T C 0.988 175.823 174.700 0.225 0.000 1.003 1686 T CA -0.189 62.136 62.100 0.375 0.000 0.950 1686 T CB 0.073 69.106 68.868 0.275 0.000 1.090 1686 T HN 0.018 nan 8.240 nan 0.000 0.503 1687 S N 1.585 117.402 115.700 0.194 0.000 2.592 1687 S HA 0.433 4.901 4.470 -0.002 0.000 0.305 1687 S C 1.194 175.694 174.600 -0.166 0.000 1.118 1687 S CA -0.605 57.572 58.200 -0.039 0.000 1.075 1687 S CB 0.227 63.395 63.200 -0.054 0.000 1.107 1687 S HN 0.258 nan 8.310 nan 0.000 0.503 1688 V N 5.112 124.788 119.914 -0.397 0.000 2.490 1688 V HA -0.155 3.964 4.120 -0.002 0.000 0.250 1688 V C 2.676 178.655 176.094 -0.191 0.000 1.061 1688 V CA 2.127 64.179 62.300 -0.413 0.000 1.064 1688 V CB -1.148 30.395 31.823 -0.467 0.000 0.670 1688 V HN 0.877 nan 8.190 nan 0.000 0.461 1689 A N 0.092 122.812 122.820 -0.168 0.000 1.902 1689 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 1689 A C 2.193 179.718 177.584 -0.098 0.000 1.181 1689 A CA 1.874 53.835 52.037 -0.125 0.000 0.623 1689 A CB -0.485 18.426 19.000 -0.150 0.000 0.818 1689 A HN 0.501 nan 8.150 nan 0.000 0.443 1690 I N -0.813 119.696 120.570 -0.100 0.000 2.252 1690 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 1690 I C 2.434 178.546 176.117 -0.009 0.000 1.102 1690 I CA 1.085 62.352 61.300 -0.056 0.000 1.385 1690 I CB -0.276 37.702 38.000 -0.036 0.000 1.064 1690 I HN 0.429 nan 8.210 nan 0.000 0.414 1691 L N 1.065 122.289 121.223 0.003 0.000 1.990 1691 L HA -0.281 4.058 4.340 -0.002 0.000 0.213 1691 L C 1.986 178.868 176.870 0.020 0.000 1.072 1691 L CA 2.120 56.980 54.840 0.033 0.000 0.755 1691 L CB -0.875 41.215 42.059 0.051 0.000 0.889 1691 L HN 0.181 nan 8.230 nan 0.000 0.432 1692 D N -0.151 120.245 120.400 -0.005 0.000 2.182 1692 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 1692 D C 2.161 178.488 176.300 0.044 0.000 0.986 1692 D CA 1.484 55.489 54.000 0.010 0.000 0.847 1692 D CB -0.174 40.621 40.800 -0.008 0.000 0.942 1692 D HN 0.567 nan 8.370 nan 0.000 0.467 1693 A N 0.607 123.457 122.820 0.049 0.000 1.873 1693 A HA -0.106 4.213 4.320 -0.002 0.000 0.215 1693 A C 2.399 180.042 177.584 0.098 0.000 1.186 1693 A CA 0.820 52.921 52.037 0.107 0.000 0.616 1693 A CB -0.754 18.258 19.000 0.020 0.000 0.823 1693 A HN 0.206 nan 8.150 nan 0.000 0.442 1694 L N -0.188 121.071 121.223 0.059 0.000 2.083 1694 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 1694 L C 2.083 178.985 176.870 0.052 0.000 1.083 1694 L CA 1.046 55.919 54.840 0.055 0.000 0.752 1694 L CB -0.652 41.434 42.059 0.045 0.000 0.899 1694 L HN 0.337 nan 8.230 nan 0.000 0.433 1695 N N -0.323 118.405 118.700 0.047 0.000 2.348 1695 N HA -0.156 4.583 4.740 -0.002 0.000 0.185 1695 N C 1.905 177.436 175.510 0.034 0.000 1.019 1695 N CA 1.800 54.873 53.050 0.038 0.000 0.880 1695 N CB -0.375 38.131 38.487 0.032 0.000 0.965 1695 N HN 0.467 nan 8.380 nan 0.000 0.437 1696 T N -3.098 111.482 114.554 0.042 0.000 3.085 1696 T HA 0.000 4.349 4.350 -0.002 0.000 0.263 1696 T C 1.260 175.976 174.700 0.028 0.000 1.127 1696 T CA 0.244 62.359 62.100 0.026 0.000 1.103 1696 T CB -0.622 68.253 68.868 0.012 0.000 0.921 1696 T HN 0.091 nan 8.240 nan 0.000 0.510 1697 C N 3.679 123.005 119.300 0.044 0.000 3.057 1697 C HA 0.275 4.734 4.460 -0.002 0.000 0.563 1697 C C 0.383 175.393 174.990 0.034 0.000 1.129 1697 C CA -1.640 57.405 59.018 0.044 0.000 1.284 1697 C CB -2.206 25.567 27.740 0.054 0.000 1.532 1697 C HN 0.494 nan 8.230 nan 0.000 0.631 1698 D N 1.190 121.605 120.400 0.025 0.000 2.472 1698 D HA 0.215 4.854 4.640 -0.002 0.000 0.248 1698 D C 1.305 177.618 176.300 0.022 0.000 1.174 1698 D CA 1.765 55.778 54.000 0.021 0.000 0.883 1698 D CB 0.711 41.520 40.800 0.014 0.000 1.149 1698 D HN 0.775 nan 8.370 nan 0.000 0.488 1699 G N 2.063 110.877 108.800 0.022 0.000 2.205 1699 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.261 1699 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.261 1699 G C 0.278 175.193 174.900 0.025 0.000 0.980 1699 G CA 0.040 45.153 45.100 0.021 0.000 0.632 1699 G HN 0.480 nan 8.290 nan 0.000 0.533 1700 L N 2.738 123.979 121.223 0.030 0.000 2.331 1700 L HA 0.632 4.971 4.340 -0.002 0.000 0.278 1700 L C -1.790 175.099 176.870 0.032 0.000 1.106 1700 L CA -2.048 52.813 54.840 0.035 0.000 0.824 1700 L CB 0.644 42.729 42.059 0.043 0.000 1.142 1700 L HN -0.060 nan 8.230 nan 0.000 0.443 1701 P HA 0.208 nan 4.420 nan 0.000 0.276 1701 P C -1.361 175.955 177.300 0.026 0.000 1.235 1701 P CA -0.112 63.003 63.100 0.025 0.000 0.772 1701 P CB 1.031 32.745 31.700 0.023 0.000 0.871 1702 V N 4.348 124.275 119.914 0.022 0.000 2.577 1702 V HA 0.366 4.485 4.120 -0.002 0.000 0.303 1702 V C -0.173 175.928 176.094 0.011 0.000 1.042 1702 V CA -0.671 61.639 62.300 0.017 0.000 0.872 1702 V CB 2.452 34.288 31.823 0.021 0.000 0.998 1702 V HN 0.213 nan 8.190 nan 0.000 0.423 1703 V N 3.806 123.720 119.914 0.000 0.000 2.487 1703 V HA 0.447 4.566 4.120 -0.002 0.000 0.298 1703 V C -0.118 175.950 176.094 -0.043 0.000 1.028 1703 V CA -0.602 61.692 62.300 -0.009 0.000 0.860 1703 V CB 1.866 33.688 31.823 -0.001 0.000 0.991 1703 V HN 0.973 nan 8.190 nan 0.000 0.427 1704 E N 3.860 124.030 120.200 -0.050 0.000 2.249 1704 E HA 0.623 4.972 4.350 -0.002 0.000 0.280 1704 E C -1.574 174.908 176.600 -0.198 0.000 1.016 1704 E CA -0.393 55.934 56.400 -0.122 0.000 0.830 1704 E CB 1.825 31.491 29.700 -0.057 0.000 1.081 1704 E HN 0.467 nan 8.360 nan 0.000 0.395 1705 V N 5.260 124.945 119.914 -0.382 0.000 2.588 1705 V HA 0.291 4.410 4.120 -0.002 0.000 0.304 1705 V C -0.806 174.911 176.094 -0.629 0.000 1.042 1705 V CA -0.815 61.224 62.300 -0.435 0.000 0.877 1705 V CB 1.742 33.202 31.823 -0.605 0.000 0.996 1705 V HN 0.706 nan 8.190 nan 0.000 0.425 1706 H N 4.889 123.890 119.070 -0.115 0.000 2.589 1706 H HA 0.475 5.031 4.556 0.000 0.000 0.335 1706 H C 0.786 176.102 175.328 -0.021 0.000 1.019 1706 H CA -0.482 55.536 56.048 -0.049 0.000 1.213 1706 H CB 2.412 32.163 29.762 -0.019 0.000 1.472 1706 H HN 0.515 nan 8.280 nan 0.000 0.508 1707 I N 1.389 122.045 120.570 0.144 0.000 2.226 1707 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 1707 I C 1.313 177.495 176.117 0.108 0.000 1.100 1707 I CA 1.039 62.435 61.300 0.160 0.000 1.374 1707 I CB 0.034 38.219 38.000 0.308 0.000 1.057 1707 I HN 0.402 nan 8.210 nan 0.000 0.413 1708 S N 0.948 116.705 115.700 0.095 0.000 2.632 1708 S HA 0.166 4.635 4.470 -0.002 0.000 0.271 1708 S C 0.086 174.672 174.600 -0.023 0.000 1.260 1708 S CA -0.779 57.387 58.200 -0.057 0.000 1.010 1708 S CB 1.242 64.326 63.200 -0.193 0.000 0.965 1708 S HN 0.221 nan 8.310 nan 0.000 0.534 1709 N N 1.482 120.142 118.700 -0.065 0.000 2.482 1709 N HA 0.124 4.863 4.740 -0.002 0.000 0.242 1709 N C 1.048 176.458 175.510 -0.168 0.000 1.100 1709 N CA -0.893 52.122 53.050 -0.058 0.000 0.946 1709 N CB -0.208 38.266 38.487 -0.022 0.000 1.227 1709 N HN 0.787 nan 8.380 nan 0.000 0.508 1710 I N 0.374 120.765 120.570 -0.299 0.000 2.700 1710 I HA -0.129 4.040 4.170 -0.002 0.000 0.261 1710 I C 0.747 176.529 176.117 -0.557 0.000 1.219 1710 I CA 0.919 61.969 61.300 -0.416 0.000 1.463 1710 I CB -0.313 37.383 38.000 -0.507 0.000 1.092 1710 I HN 0.361 nan 8.210 nan 0.000 0.452 1711 H N 1.425 120.303 119.070 -0.320 0.000 2.559 1711 H HA 0.060 4.613 4.556 -0.005 0.000 0.273 1711 H C 1.217 176.243 175.328 -0.503 0.000 1.000 1711 H CA 0.803 56.510 56.048 -0.570 0.000 1.195 1711 H CB 0.031 29.563 29.762 -0.384 0.000 1.368 1711 H HN 0.652 nan 8.280 nan 0.000 0.592 1712 Q N 0.179 119.856 119.800 -0.205 0.000 2.282 1712 Q HA 0.150 4.489 4.340 -0.002 0.000 0.206 1712 Q C 0.603 176.553 176.000 -0.083 0.000 0.878 1712 Q CA -0.087 55.646 55.803 -0.117 0.000 0.944 1712 Q CB 0.993 29.679 28.738 -0.087 0.000 1.100 1712 Q HN 0.344 nan 8.270 nan 0.000 0.509 1713 R N 0.211 120.658 120.500 -0.089 0.000 2.917 1713 R HA 0.317 4.656 4.340 -0.002 0.000 0.220 1713 R C -0.360 175.901 176.300 -0.065 0.000 1.485 1713 R CA -0.900 55.142 56.100 -0.097 0.000 1.037 1713 R CB 0.381 30.577 30.300 -0.173 0.000 1.929 1713 R HN -0.023 nan 8.270 nan 0.000 0.526 1714 E N 1.703 121.744 120.200 -0.266 0.000 2.442 1714 E HA -0.038 4.311 4.350 -0.002 0.000 0.262 1714 E C -1.859 174.345 176.600 -0.660 0.000 1.004 1714 E CA -0.711 55.444 56.400 -0.409 0.000 0.928 1714 E CB 0.195 29.553 29.700 -0.570 0.000 0.937 1714 E HN 0.252 nan 8.360 nan 0.000 0.446 1715 P HA -0.229 nan 4.420 nan 0.000 0.217 1715 P C 0.832 177.726 177.300 -0.676 0.000 1.151 1715 P CA 1.272 63.804 63.100 -0.947 0.000 0.849 1715 P CB -0.033 31.440 31.700 -0.378 0.000 0.787 1716 F N -0.777 118.987 119.950 -0.310 0.000 2.293 1716 F HA 0.003 4.525 4.527 -0.008 0.000 0.300 1716 F C 1.746 177.338 175.800 -0.347 0.000 1.086 1716 F CA 0.750 58.637 58.000 -0.188 0.000 1.375 1716 F CB -1.303 37.622 39.000 -0.125 0.000 1.045 1716 F HN -0.251 nan 8.300 nan 0.000 0.516 1717 R N -0.055 119.830 120.500 -1.024 0.000 2.307 1717 R HA -0.001 4.338 4.340 -0.002 0.000 0.199 1717 R C 1.543 177.553 176.300 -0.483 0.000 1.000 1717 R CA 0.838 56.326 56.100 -1.021 0.000 1.023 1717 R CB -0.773 29.027 30.300 -0.834 0.000 0.908 1717 R HN 0.585 nan 8.270 nan 0.000 0.473 1718 H N -0.828 117.864 119.070 -0.630 0.000 2.462 1718 H HA 0.024 4.580 4.556 -0.000 0.000 0.292 1718 H C 0.179 175.120 175.328 -0.644 0.000 1.049 1718 H CA 0.158 55.795 56.048 -0.685 0.000 1.334 1718 H CB 0.285 29.591 29.762 -0.760 0.000 1.404 1718 H HN 0.197 nan 8.280 nan 0.000 0.544 1719 H N 0.106 119.221 119.070 0.076 0.000 2.472 1719 H HA 0.332 4.891 4.556 0.006 0.000 0.338 1719 H C -0.406 174.979 175.328 0.094 0.000 1.133 1719 H CA -0.402 55.676 56.048 0.051 0.000 1.216 1719 H CB 2.151 31.896 29.762 -0.028 0.000 1.497 1719 H HN 0.010 nan 8.280 nan 0.000 0.500 1720 S N 2.304 118.073 115.700 0.115 0.000 2.672 1720 S HA 0.198 4.667 4.470 -0.002 0.000 0.291 1720 S C 0.353 174.966 174.600 0.021 0.000 1.145 1720 S CA -0.631 57.613 58.200 0.073 0.000 1.013 1720 S CB 0.422 63.682 63.200 0.100 0.000 1.017 1720 S HN 0.526 nan 8.310 nan 0.000 0.487 1721 Y N 3.159 123.535 120.300 0.126 0.000 2.207 1721 Y HA -0.136 4.413 4.550 -0.002 0.000 0.287 1721 Y C 2.390 178.336 175.900 0.076 0.000 1.156 1721 Y CA 1.505 59.660 58.100 0.092 0.000 1.182 1721 Y CB -0.125 38.379 38.460 0.074 0.000 0.979 1721 Y HN 0.597 nan 8.280 nan 0.000 0.521 1722 V N -1.157 118.885 119.914 0.215 0.000 2.490 1722 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 1722 V C 2.049 178.213 176.094 0.117 0.000 1.061 1722 V CA 1.981 64.366 62.300 0.142 0.000 1.064 1722 V CB -0.652 31.235 31.823 0.107 0.000 0.670 1722 V HN 0.340 nan 8.190 nan 0.000 0.461 1723 S N -0.474 115.300 115.700 0.124 0.000 2.469 1723 S HA -0.214 4.255 4.470 -0.002 0.000 0.238 1723 S C 1.850 176.504 174.600 0.091 0.000 0.998 1723 S CA 1.019 59.282 58.200 0.105 0.000 0.957 1723 S CB -0.267 63.002 63.200 0.116 0.000 0.764 1723 S HN 0.696 nan 8.310 nan 0.000 0.514 1724 Q N -0.011 119.852 119.800 0.104 0.000 2.369 1724 Q HA 0.045 4.384 4.340 -0.002 0.000 0.206 1724 Q C 2.144 178.190 176.000 0.077 0.000 0.963 1724 Q CA 0.739 56.598 55.803 0.094 0.000 0.894 1724 Q CB 0.056 28.868 28.738 0.123 0.000 0.965 1724 Q HN 0.236 nan 8.270 nan 0.000 0.475 1725 R N 0.370 120.915 120.500 0.075 0.000 2.310 1725 R HA 0.236 4.575 4.340 -0.002 0.000 0.199 1725 R C -0.104 176.224 176.300 0.048 0.000 0.891 1725 R CA 0.608 56.742 56.100 0.057 0.000 1.060 1725 R CB -0.016 30.318 30.300 0.057 0.000 1.188 1725 R HN 0.040 nan 8.270 nan 0.000 0.607 1726 A N 1.672 124.522 122.820 0.050 0.000 2.540 1726 A HA 0.031 4.350 4.320 -0.002 0.000 0.239 1726 A C 0.266 177.870 177.584 0.034 0.000 1.061 1726 A CA 0.405 52.464 52.037 0.037 0.000 0.758 1726 A CB 0.059 19.081 19.000 0.036 0.000 0.991 1726 A HN 0.486 nan 8.150 nan 0.000 0.502 1727 D N 2.019 122.435 120.400 0.026 0.000 2.097 1727 D HA -0.038 4.601 4.640 -0.002 0.000 0.195 1727 D C 1.049 177.361 176.300 0.020 0.000 0.989 1727 D CA 2.036 56.049 54.000 0.022 0.000 0.827 1727 D CB 0.063 40.874 40.800 0.017 0.000 0.966 1727 D HN 0.683 nan 8.370 nan 0.000 0.456 1728 G N -0.348 108.463 108.800 0.019 0.000 2.519 1728 G HA2 0.514 4.472 3.960 -0.002 0.000 0.307 1728 G HA3 0.514 4.472 3.960 -0.002 0.000 0.307 1728 G C -1.186 173.730 174.900 0.025 0.000 1.266 1728 G CA -0.358 44.753 45.100 0.019 0.000 0.970 1728 G HN -0.030 nan 8.290 nan 0.000 0.481 1729 V N 0.925 120.862 119.914 0.038 0.000 2.577 1729 V HA 0.565 4.684 4.120 -0.002 0.000 0.303 1729 V C -0.584 175.553 176.094 0.071 0.000 1.042 1729 V CA -0.725 61.610 62.300 0.059 0.000 0.872 1729 V CB 1.734 33.615 31.823 0.098 0.000 0.998 1729 V HN 0.586 nan 8.190 nan 0.000 0.423 1730 V N 3.561 123.515 119.914 0.067 0.000 2.483 1730 V HA 0.911 5.029 4.120 -0.002 0.000 0.297 1730 V C 0.065 176.221 176.094 0.104 0.000 1.027 1730 V CA -0.301 62.056 62.300 0.095 0.000 0.855 1730 V CB 1.745 33.639 31.823 0.118 0.000 0.995 1730 V HN 1.070 nan 8.190 nan 0.000 0.424 1731 A N 3.105 126.006 122.820 0.135 0.000 2.422 1731 A HA 0.799 5.118 4.320 -0.002 0.000 0.302 1731 A C 0.732 178.380 177.584 0.106 0.000 1.041 1731 A CA 0.006 52.129 52.037 0.144 0.000 0.708 1731 A CB 1.647 20.748 19.000 0.167 0.000 1.257 1731 A HN 2.058 nan 8.150 nan 0.000 0.414 1732 G N -0.175 108.672 108.800 0.078 0.000 2.143 1732 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.248 1732 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.248 1732 G C 0.621 175.554 174.900 0.055 0.000 0.991 1732 G CA 0.463 45.591 45.100 0.046 0.000 0.689 1732 G HN 1.272 nan 8.290 nan 0.000 0.522 1733 C N 1.219 120.560 119.300 0.069 0.000 2.589 1733 C HA 0.613 5.072 4.460 -0.002 0.000 0.307 1733 C C 2.052 177.042 174.990 0.001 0.000 1.328 1733 C CA 0.234 59.291 59.018 0.064 0.000 1.742 1733 C CB -1.428 26.392 27.740 0.134 0.000 2.037 1733 C HN 1.877 nan 8.230 nan 0.000 0.592 1734 G N 1.473 110.290 108.800 0.028 0.000 2.598 1734 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.269 1734 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.269 1734 G C 0.839 175.786 174.900 0.078 0.000 1.289 1734 G CA 0.572 45.702 45.100 0.050 0.000 0.926 1734 G HN 0.996 nan 8.290 nan 0.000 0.567 1735 V N -2.171 117.813 119.914 0.117 0.000 2.759 1735 V HA -0.062 4.057 4.120 -0.002 0.000 0.256 1735 V C 2.487 178.655 176.094 0.124 0.000 1.080 1735 V CA 2.884 65.316 62.300 0.220 0.000 1.101 1735 V CB -0.659 31.235 31.823 0.118 0.000 0.698 1735 V HN 0.825 nan 8.190 nan 0.000 0.477 1736 Q N 1.226 120.986 119.800 -0.067 0.000 2.234 1736 Q HA -0.120 4.219 4.340 -0.002 0.000 0.206 1736 Q C 2.202 177.862 176.000 -0.567 0.000 0.980 1736 Q CA 1.768 57.381 55.803 -0.317 0.000 0.869 1736 Q CB -0.609 27.886 28.738 -0.406 0.000 0.912 1736 Q HN 0.757 nan 8.270 nan 0.000 0.436 1737 G N -0.287 108.317 108.800 -0.327 0.000 2.469 1737 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.219 1737 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.219 1737 G C 0.821 175.643 174.900 -0.130 0.000 1.150 1737 G CA 1.051 46.016 45.100 -0.225 0.000 0.763 1737 G HN 0.437 nan 8.290 nan 0.000 0.561 1738 Y N 0.276 120.527 120.300 -0.082 0.000 2.224 1738 Y HA -0.084 4.465 4.550 -0.001 0.000 0.289 1738 Y C 3.029 178.930 175.900 0.002 0.000 1.146 1738 Y CA 0.869 58.965 58.100 -0.007 0.000 1.182 1738 Y CB -0.353 38.131 38.460 0.040 0.000 0.983 1738 Y HN 0.064 nan 8.280 nan 0.000 0.524 1739 V N -0.417 119.548 119.914 0.086 0.000 2.295 1739 V HA -0.321 3.798 4.120 -0.002 0.000 0.246 1739 V C 2.069 178.264 176.094 0.167 0.000 1.049 1739 V CA 1.831 64.173 62.300 0.070 0.000 1.024 1739 V CB -0.827 30.981 31.823 -0.026 0.000 0.648 1739 V HN 0.409 nan 8.190 nan 0.000 0.447 1740 F N 0.742 120.726 119.950 0.056 0.000 2.171 1740 F HA -0.104 4.421 4.527 -0.003 0.000 0.300 1740 F C 2.513 178.311 175.800 -0.003 0.000 1.090 1740 F CA 0.787 58.797 58.000 0.016 0.000 1.293 1740 F CB -0.779 38.227 39.000 0.010 0.000 1.013 1740 F HN 0.307 nan 8.300 nan 0.000 0.486 1741 G N 0.266 109.177 108.800 0.185 0.000 2.446 1741 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 1741 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 1741 G C 1.663 176.608 174.900 0.075 0.000 1.168 1741 G CA 1.101 46.256 45.100 0.091 0.000 0.771 1741 G HN 0.211 nan 8.290 nan 0.000 0.551 1742 V N 0.688 120.659 119.914 0.095 0.000 2.343 1742 V HA -0.167 3.952 4.120 -0.002 0.000 0.247 1742 V C 2.672 178.756 176.094 -0.017 0.000 1.051 1742 V CA 2.193 64.533 62.300 0.067 0.000 1.036 1742 V CB -0.508 31.379 31.823 0.107 0.000 0.654 1742 V HN 0.476 nan 8.190 nan 0.000 0.451 1743 E N -0.234 119.942 120.200 -0.040 0.000 2.085 1743 E HA -0.282 4.067 4.350 -0.002 0.000 0.194 1743 E C 2.421 178.943 176.600 -0.129 0.000 0.994 1743 E CA 1.326 57.605 56.400 -0.202 0.000 0.801 1743 E CB -0.159 29.496 29.700 -0.074 0.000 0.743 1743 E HN 0.286 nan 8.360 nan 0.000 0.453 1744 R N 0.986 121.464 120.500 -0.037 0.000 2.066 1744 R HA -0.093 4.246 4.340 -0.002 0.000 0.232 1744 R C 2.054 178.340 176.300 -0.023 0.000 1.131 1744 R CA 1.112 57.196 56.100 -0.027 0.000 0.955 1744 R CB -0.481 29.819 30.300 -0.001 0.000 0.851 1744 R HN 0.116 nan 8.270 nan 0.000 0.432 1745 I N 0.816 121.381 120.570 -0.009 0.000 2.208 1745 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 1745 I C 2.190 178.304 176.117 -0.005 0.000 1.097 1745 I CA 1.590 62.892 61.300 0.004 0.000 1.363 1745 I CB -1.589 36.425 38.000 0.024 0.000 1.051 1745 I HN 0.237 nan 8.210 nan 0.000 0.413 1746 A N 0.820 123.619 122.820 -0.036 0.000 1.933 1746 A HA -0.101 4.217 4.320 -0.002 0.000 0.218 1746 A C 2.554 180.123 177.584 -0.024 0.000 1.175 1746 A CA 1.931 53.949 52.037 -0.032 0.000 0.628 1746 A CB -0.702 18.236 19.000 -0.103 0.000 0.814 1746 A HN 0.415 nan 8.150 nan 0.000 0.444 1747 A N -0.623 122.169 122.820 -0.046 0.000 1.969 1747 A HA 0.086 4.405 4.320 -0.002 0.000 0.218 1747 A C 2.113 179.693 177.584 -0.007 0.000 1.169 1747 A CA 1.351 53.374 52.037 -0.024 0.000 0.635 1747 A CB -0.413 18.567 19.000 -0.035 0.000 0.810 1747 A HN 0.462 nan 8.150 nan 0.000 0.445 1748 L N -1.335 119.885 121.223 -0.005 0.000 2.209 1748 L HA 0.047 4.386 4.340 -0.002 0.000 0.207 1748 L C 2.453 179.330 176.870 0.011 0.000 1.094 1748 L CA 0.757 55.599 54.840 0.004 0.000 0.790 1748 L CB -0.214 41.849 42.059 0.006 0.000 0.932 1748 L HN 0.363 nan 8.230 nan 0.000 0.447 1749 A N -0.049 122.780 122.820 0.015 0.000 2.327 1749 A HA 0.481 4.800 4.320 -0.002 0.000 0.228 1749 A C 0.807 178.404 177.584 0.022 0.000 1.275 1749 A CA 0.598 52.648 52.037 0.021 0.000 0.875 1749 A CB -0.610 18.407 19.000 0.028 0.000 0.925 1749 A HN 0.366 nan 8.150 nan 0.000 0.493 1750 G N 0.000 108.811 108.800 0.019 0.000 5.446 1750 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 1750 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1750 G CA 0.000 45.112 45.100 0.021 0.000 0.502 1750 G HN 0.000 nan 8.290 nan 0.000 0.925