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 1wvh_1_A DATA FIRST_RESID 1606 DATA SEQUENCE AACNVLFINS VEMESLTGPQ AISKAVAETL VADPTPTATI VHFKVSAQGI DATA SEQUENCE TLTDNQRKLF FRRHYPLNTV TFCDLDPQER KWTKTDGSGP AKLFGFVARK DATA SEQUENCE XGSTTDNVCH LFAELDPDQP AAAIVNFVSR VML 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 1606 A HA 0.000 nan 4.320 nan 0.000 0.244 1606 A C 0.000 177.553 177.584 -0.052 0.000 1.274 1606 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 1606 A CB 0.000 18.811 19.000 -0.316 0.000 0.831 1607 A N 0.351 123.109 122.820 -0.103 0.000 2.371 1607 A HA 0.754 5.074 4.320 0.001 0.000 0.311 1607 A C -0.338 177.132 177.584 -0.191 0.000 1.068 1607 A CA -0.335 51.562 52.037 -0.233 0.000 0.744 1607 A CB 0.736 19.420 19.000 -0.526 0.000 1.239 1607 A HN 1.736 nan 8.150 nan 0.000 0.435 1608 C N 1.048 120.266 119.300 -0.137 0.000 2.667 1608 C HA 0.633 5.094 4.460 0.001 0.000 0.323 1608 C C 0.014 175.005 174.990 0.002 0.000 1.214 1608 C CA -1.106 57.870 59.018 -0.071 0.000 1.721 1608 C CB 1.661 29.338 27.740 -0.104 0.000 2.275 1608 C HN 0.857 nan 8.230 nan 0.000 0.491 1609 N N 1.032 119.758 118.700 0.043 0.000 2.425 1609 N HA 0.690 5.431 4.740 0.001 0.000 0.268 1609 N C -0.528 175.048 175.510 0.111 0.000 0.991 1609 N CA 0.106 53.222 53.050 0.111 0.000 0.931 1609 N CB 1.784 40.337 38.487 0.110 0.000 1.130 1609 N HN 0.744 nan 8.380 nan 0.000 0.493 1610 V N -0.128 119.892 119.914 0.176 0.000 3.182 1610 V HA 0.616 4.737 4.120 0.001 0.000 0.308 1610 V C -0.706 175.536 176.094 0.247 0.000 1.240 1610 V CA -1.052 61.371 62.300 0.204 0.000 1.063 1610 V CB 1.856 33.818 31.823 0.232 0.000 1.076 1610 V HN 0.315 nan 8.190 nan 0.000 0.446 1611 L N 2.107 123.455 121.223 0.209 0.000 2.282 1611 L HA 0.521 4.862 4.340 0.001 0.000 0.288 1611 L C -0.616 176.334 176.870 0.132 0.000 1.033 1611 L CA -0.313 54.609 54.840 0.137 0.000 0.807 1611 L CB 1.413 43.478 42.059 0.010 0.000 1.209 1611 L HN 0.769 nan 8.230 nan 0.000 0.423 1612 F N 4.535 124.514 119.950 0.049 0.000 2.410 1612 F HA 0.320 4.848 4.527 0.001 0.000 0.348 1612 F C 0.584 176.176 175.800 -0.347 0.000 1.106 1612 F CA -0.318 57.584 58.000 -0.164 0.000 1.163 1612 F CB 0.691 39.727 39.000 0.060 0.000 1.129 1612 F HN 0.294 nan 8.300 nan 0.000 0.516 1613 I N 3.282 122.929 120.570 -1.540 0.000 3.194 1613 I HA 0.185 4.356 4.170 0.001 0.000 0.271 1613 I C 0.100 175.404 176.117 -1.354 0.000 1.150 1613 I CA 0.391 60.875 61.300 -1.360 0.000 1.440 1613 I CB -0.917 36.303 38.000 -1.300 0.000 1.276 1613 I HN 0.639 nan 8.210 nan 0.000 0.457 1614 N N -0.777 116.988 118.700 -1.558 0.000 3.322 1614 N HA 0.214 4.955 4.740 0.001 0.000 0.233 1614 N C -1.652 173.567 175.510 -0.485 0.000 1.399 1614 N CA -0.170 52.399 53.050 -0.802 0.000 0.894 1614 N CB 1.528 39.735 38.487 -0.467 0.000 1.440 1614 N HN -0.181 nan 8.380 nan 0.000 0.503 1615 S N 0.206 115.844 115.700 -0.103 0.000 2.502 1615 S HA 0.722 5.193 4.470 0.001 0.000 0.304 1615 S C -1.181 173.322 174.600 -0.163 0.000 1.097 1615 S CA -0.553 57.581 58.200 -0.109 0.000 1.045 1615 S CB 1.322 64.597 63.200 0.125 0.000 1.019 1615 S HN 0.348 nan 8.310 nan 0.000 0.481 1616 V N 2.955 122.722 119.914 -0.244 0.000 2.588 1616 V HA 0.398 4.519 4.120 0.001 0.000 0.304 1616 V C -0.278 175.720 176.094 -0.161 0.000 1.042 1616 V CA -0.951 61.248 62.300 -0.167 0.000 0.877 1616 V CB 1.886 33.618 31.823 -0.150 0.000 0.996 1616 V HN 0.747 nan 8.190 nan 0.000 0.425 1617 E N 4.976 125.116 120.200 -0.101 0.000 2.324 1617 E HA 0.217 4.568 4.350 0.001 0.000 0.271 1617 E C -0.022 176.537 176.600 -0.069 0.000 1.028 1617 E CA -0.147 56.207 56.400 -0.077 0.000 0.890 1617 E CB 1.178 30.851 29.700 -0.044 0.000 1.004 1617 E HN 0.474 nan 8.360 nan 0.000 0.431 1618 M N 1.263 120.823 119.600 -0.066 0.000 2.313 1618 M HA 0.129 4.610 4.480 0.001 0.000 0.273 1618 M C 0.600 176.879 176.300 -0.035 0.000 1.049 1618 M CA -0.096 55.172 55.300 -0.053 0.000 1.004 1618 M CB -0.551 32.014 32.600 -0.058 0.000 1.461 1618 M HN 0.495 nan 8.290 nan 0.000 0.514 1619 E N 0.764 120.947 120.200 -0.028 0.000 3.229 1619 E HA -0.276 4.075 4.350 0.001 0.000 0.354 1619 E C 0.707 177.297 176.600 -0.016 0.000 1.487 1619 E CA 1.825 58.214 56.400 -0.018 0.000 1.617 1619 E CB -1.252 28.437 29.700 -0.018 0.000 1.768 1619 E HN 0.467 nan 8.360 nan 0.000 0.497 1620 S N 0.580 116.270 115.700 -0.015 0.000 2.593 1620 S HA 0.176 4.647 4.470 0.001 0.000 0.217 1620 S C 0.658 175.245 174.600 -0.022 0.000 0.966 1620 S CA -0.206 57.985 58.200 -0.014 0.000 0.914 1620 S CB 0.130 63.322 63.200 -0.013 0.000 0.776 1620 S HN 0.259 nan 8.310 nan 0.000 0.523 1621 L N 2.119 123.325 121.223 -0.028 0.000 2.461 1621 L HA 0.505 4.846 4.340 0.001 0.000 0.272 1621 L C 0.525 177.370 176.870 -0.042 0.000 1.197 1621 L CA 1.108 55.925 54.840 -0.038 0.000 0.836 1621 L CB 1.111 43.147 42.059 -0.038 0.000 1.105 1621 L HN 0.358 nan 8.230 nan 0.000 0.477 1622 T N 1.230 115.745 114.554 -0.066 0.000 2.665 1622 T HA 0.638 4.989 4.350 0.001 0.000 0.303 1622 T C -0.096 174.488 174.700 -0.194 0.000 1.334 1622 T CA 0.173 62.224 62.100 -0.082 0.000 1.011 1622 T CB 0.611 69.443 68.868 -0.061 0.000 1.573 1622 T HN 1.175 nan 8.240 nan 0.000 0.492 1623 G N 1.708 110.300 108.800 -0.346 0.000 2.601 1623 G HA2 -0.173 3.788 3.960 0.001 0.000 0.261 1623 G HA3 -0.173 3.788 3.960 0.001 0.000 0.261 1623 G C -1.944 172.536 174.900 -0.699 0.000 1.289 1623 G CA 0.232 44.742 45.100 -0.984 0.000 0.920 1623 G HN 0.705 nan 8.290 nan 0.000 0.571 1624 P HA -0.068 nan 4.420 nan 0.000 0.218 1624 P C 1.829 179.105 177.300 -0.040 0.000 1.148 1624 P CA 2.008 65.059 63.100 -0.081 0.000 0.822 1624 P CB -0.074 31.608 31.700 -0.029 0.000 0.784 1625 Q N -0.355 119.385 119.800 -0.101 0.000 2.084 1625 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 1625 Q C 1.990 177.967 176.000 -0.038 0.000 0.978 1625 Q CA 1.888 57.656 55.803 -0.057 0.000 0.844 1625 Q CB -0.605 28.091 28.738 -0.070 0.000 0.898 1625 Q HN 0.115 nan 8.270 nan 0.000 0.426 1626 A N 0.908 123.697 122.820 -0.050 0.000 1.873 1626 A HA -0.155 4.166 4.320 0.001 0.000 0.215 1626 A C 1.962 179.548 177.584 0.005 0.000 1.186 1626 A CA 1.239 53.261 52.037 -0.026 0.000 0.616 1626 A CB -0.547 18.438 19.000 -0.024 0.000 0.823 1626 A HN 0.447 nan 8.150 nan 0.000 0.442 1627 I N -0.127 120.481 120.570 0.063 0.000 2.163 1627 I HA -0.184 3.987 4.170 0.001 0.000 0.243 1627 I C 2.751 178.896 176.117 0.047 0.000 1.085 1627 I CA 1.963 63.318 61.300 0.091 0.000 1.347 1627 I CB -1.519 36.604 38.000 0.205 0.000 1.044 1627 I HN 0.395 nan 8.210 nan 0.000 0.408 1628 S N 0.517 116.244 115.700 0.046 0.000 2.368 1628 S HA -0.245 4.226 4.470 0.001 0.000 0.225 1628 S C 2.070 176.675 174.600 0.007 0.000 1.030 1628 S CA 1.901 60.119 58.200 0.030 0.000 0.999 1628 S CB -0.094 63.122 63.200 0.028 0.000 0.844 1628 S HN 0.294 nan 8.310 nan 0.000 0.459 1629 K N 1.515 121.912 120.400 -0.006 0.000 2.057 1629 K HA 0.145 4.466 4.320 0.001 0.000 0.207 1629 K C 1.985 178.568 176.600 -0.029 0.000 1.049 1629 K CA 1.537 57.814 56.287 -0.017 0.000 0.931 1629 K CB -0.910 31.575 32.500 -0.024 0.000 0.714 1629 K HN 0.323 nan 8.250 nan 0.000 0.440 1630 A N 0.024 122.820 122.820 -0.042 0.000 1.933 1630 A HA -0.093 4.228 4.320 0.001 0.000 0.218 1630 A C 2.303 179.848 177.584 -0.066 0.000 1.175 1630 A CA 1.754 53.748 52.037 -0.073 0.000 0.628 1630 A CB -0.705 18.231 19.000 -0.107 0.000 0.814 1630 A HN 0.132 nan 8.150 nan 0.000 0.444 1631 V N -0.200 119.691 119.914 -0.038 0.000 2.295 1631 V HA -0.241 3.880 4.120 0.001 0.000 0.246 1631 V C 3.070 179.165 176.094 0.003 0.000 1.049 1631 V CA 1.900 64.190 62.300 -0.017 0.000 1.024 1631 V CB -1.218 30.613 31.823 0.014 0.000 0.648 1631 V HN 0.621 nan 8.190 nan 0.000 0.447 1632 A N -0.324 122.496 122.820 0.001 0.000 1.883 1632 A HA -0.278 4.043 4.320 0.001 0.000 0.217 1632 A C 2.167 179.751 177.584 0.001 0.000 1.186 1632 A CA 2.087 54.127 52.037 0.005 0.000 0.624 1632 A CB -0.552 18.448 19.000 -0.000 0.000 0.822 1632 A HN 0.629 nan 8.150 nan 0.000 0.444 1633 E N -1.036 119.156 120.200 -0.013 0.000 2.110 1633 E HA -0.127 4.223 4.350 0.001 0.000 0.193 1633 E C 2.043 178.638 176.600 -0.009 0.000 0.988 1633 E CA 1.518 57.908 56.400 -0.016 0.000 0.804 1633 E CB -0.295 29.386 29.700 -0.032 0.000 0.745 1633 E HN 0.617 nan 8.360 nan 0.000 0.458 1634 T N 1.423 115.969 114.554 -0.014 0.000 2.821 1634 T HA -0.062 4.289 4.350 0.001 0.000 0.267 1634 T C 1.843 176.596 174.700 0.088 0.000 1.046 1634 T CA 0.676 62.779 62.100 0.005 0.000 1.139 1634 T CB -0.061 68.775 68.868 -0.053 0.000 0.871 1634 T HN 0.101 nan 8.240 nan 0.000 0.454 1635 L N 1.556 122.829 121.223 0.083 0.000 2.465 1635 L HA 0.046 4.387 4.340 0.001 0.000 0.224 1635 L C 2.014 178.905 176.870 0.035 0.000 1.145 1635 L CA 0.557 55.447 54.840 0.083 0.000 0.834 1635 L CB -0.291 41.804 42.059 0.060 0.000 0.944 1635 L HN 0.256 nan 8.230 nan 0.000 0.451 1636 V N -4.556 115.374 119.914 0.026 0.000 3.380 1636 V HA 0.449 4.570 4.120 0.001 0.000 0.307 1636 V C 1.027 177.129 176.094 0.014 0.000 1.434 1636 V CA -0.358 61.948 62.300 0.011 0.000 1.075 1636 V CB -0.340 31.485 31.823 0.004 0.000 0.954 1636 V HN 0.106 nan 8.190 nan 0.000 0.444 1637 A N 1.335 124.171 122.820 0.026 0.000 2.498 1637 A HA 0.441 4.762 4.320 0.001 0.000 0.239 1637 A C -0.113 177.486 177.584 0.026 0.000 1.068 1637 A CA 0.681 52.732 52.037 0.024 0.000 0.766 1637 A CB 0.128 19.146 19.000 0.030 0.000 1.003 1637 A HN 0.596 nan 8.150 nan 0.000 0.497 1638 D N 2.365 122.777 120.400 0.019 0.000 2.620 1638 D HA 0.538 5.179 4.640 0.001 0.000 0.252 1638 D C -1.974 174.338 176.300 0.020 0.000 1.207 1638 D CA -1.046 52.964 54.000 0.017 0.000 0.884 1638 D CB 1.192 41.998 40.800 0.009 0.000 1.262 1638 D HN 0.495 nan 8.370 nan 0.000 0.552 1639 P HA 0.254 nan 4.420 nan 0.000 0.274 1639 P C -0.358 176.970 177.300 0.047 0.000 1.246 1639 P CA -0.370 62.748 63.100 0.031 0.000 0.795 1639 P CB 0.352 32.072 31.700 0.033 0.000 1.006 1640 T N 2.707 117.292 114.554 0.051 0.000 2.908 1640 T HA 0.145 4.496 4.350 0.001 0.000 0.301 1640 T C -1.992 172.795 174.700 0.146 0.000 1.019 1640 T CA -0.185 61.971 62.100 0.092 0.000 1.152 1640 T CB -0.584 68.311 68.868 0.045 0.000 0.966 1640 T HN 0.380 nan 8.240 nan 0.000 0.540 1641 P HA 0.151 nan 4.420 nan 0.000 0.269 1641 P C -0.139 177.279 177.300 0.197 0.000 1.215 1641 P CA -0.358 62.820 63.100 0.130 0.000 0.780 1641 P CB 0.286 31.990 31.700 0.006 0.000 0.898 1642 T N -0.739 113.888 114.554 0.122 0.000 2.743 1642 T HA 0.677 5.027 4.350 0.001 0.000 0.292 1642 T C 0.141 174.894 174.700 0.089 0.000 0.972 1642 T CA -0.882 61.304 62.100 0.143 0.000 0.967 1642 T CB 0.674 69.610 68.868 0.114 0.000 0.926 1642 T HN 0.407 nan 8.240 nan 0.000 0.459 1643 A N 3.635 126.516 122.820 0.102 0.000 2.406 1643 A HA 0.604 4.925 4.320 0.001 0.000 0.243 1643 A C 0.545 178.173 177.584 0.074 0.000 1.082 1643 A CA -0.480 51.546 52.037 -0.019 0.000 0.786 1643 A CB 0.095 19.081 19.000 -0.024 0.000 1.029 1643 A HN 0.886 nan 8.150 nan 0.000 0.495 1644 T N 1.555 116.169 114.554 0.100 0.000 2.921 1644 T HA 0.443 4.794 4.350 0.001 0.000 0.297 1644 T C -0.266 174.510 174.700 0.126 0.000 1.013 1644 T CA -0.166 61.998 62.100 0.107 0.000 0.990 1644 T CB 0.836 69.758 68.868 0.090 0.000 1.023 1644 T HN 0.468 nan 8.240 nan 0.000 0.447 1645 I N 3.779 124.405 120.570 0.094 0.000 2.471 1645 I HA 0.370 4.541 4.170 0.001 0.000 0.286 1645 I C 0.395 176.588 176.117 0.126 0.000 1.079 1645 I CA -0.213 61.159 61.300 0.121 0.000 1.398 1645 I CB 0.474 38.532 38.000 0.096 0.000 1.403 1645 I HN 0.358 nan 8.210 nan 0.000 0.530 1646 V N 2.603 122.645 119.914 0.214 0.000 3.040 1646 V HA 0.483 4.604 4.120 0.001 0.000 0.312 1646 V C -0.749 175.529 176.094 0.305 0.000 1.115 1646 V CA -0.996 61.450 62.300 0.243 0.000 0.998 1646 V CB 1.771 33.807 31.823 0.356 0.000 1.042 1646 V HN 0.666 nan 8.190 nan 0.000 0.433 1647 H N 2.277 121.450 119.070 0.171 0.000 2.652 1647 H HA 0.516 5.073 4.556 0.001 0.000 0.298 1647 H C -1.289 174.176 175.328 0.229 0.000 1.076 1647 H CA -0.678 55.467 56.048 0.162 0.000 1.360 1647 H CB 0.989 30.806 29.762 0.093 0.000 1.421 1647 H HN 0.731 nan 8.280 nan 0.000 0.464 1648 F N 5.912 125.796 119.950 -0.109 0.000 2.308 1648 F HA 0.288 4.816 4.527 0.001 0.000 0.370 1648 F C -0.453 175.229 175.800 -0.196 0.000 1.100 1648 F CA -0.796 57.154 58.000 -0.083 0.000 1.108 1648 F CB 0.199 39.156 39.000 -0.072 0.000 1.293 1648 F HN 0.425 nan 8.300 nan 0.000 0.478 1649 K N 5.964 126.270 120.400 -0.157 0.000 2.213 1649 K HA 0.575 4.896 4.320 0.001 0.000 0.270 1649 K C -1.615 174.936 176.600 -0.081 0.000 1.002 1649 K CA -0.613 55.615 56.287 -0.098 0.000 0.868 1649 K CB 1.450 33.932 32.500 -0.030 0.000 1.093 1649 K HN 0.460 nan 8.250 nan 0.000 0.454 1650 V N 4.074 124.023 119.914 0.059 0.000 2.370 1650 V HA 0.368 4.489 4.120 0.001 0.000 0.283 1650 V C -0.253 175.910 176.094 0.116 0.000 1.023 1650 V CA -0.321 62.040 62.300 0.101 0.000 0.857 1650 V CB 1.064 33.090 31.823 0.338 0.000 0.985 1650 V HN 1.010 nan 8.190 nan 0.000 0.443 1651 S N 3.796 119.521 115.700 0.043 0.000 2.705 1651 S HA 0.739 5.210 4.470 0.001 0.000 0.280 1651 S C 0.830 175.434 174.600 0.007 0.000 1.174 1651 S CA -0.026 58.200 58.200 0.043 0.000 0.823 1651 S CB 1.735 64.958 63.200 0.038 0.000 1.162 1651 S HN 0.948 nan 8.310 nan 0.000 0.487 1652 A N -0.074 122.750 122.820 0.007 0.000 2.121 1652 A HA 0.027 4.348 4.320 0.001 0.000 0.218 1652 A C 1.787 179.374 177.584 0.004 0.000 1.154 1652 A CA 1.420 53.452 52.037 -0.008 0.000 0.679 1652 A CB -0.909 18.088 19.000 -0.005 0.000 0.795 1652 A HN 0.681 nan 8.150 nan 0.000 0.458 1653 Q N -1.340 118.479 119.800 0.031 0.000 2.424 1653 Q HA 0.394 4.735 4.340 0.001 0.000 0.204 1653 Q C 1.102 177.188 176.000 0.144 0.000 0.933 1653 Q CA 0.859 56.713 55.803 0.085 0.000 0.929 1653 Q CB 0.351 29.125 28.738 0.060 0.000 1.037 1653 Q HN 0.786 nan 8.270 nan 0.000 0.511 1654 G N -0.563 108.271 108.800 0.057 0.000 2.250 1654 G HA2 -0.058 3.903 3.960 0.001 0.000 0.196 1654 G HA3 -0.058 3.903 3.960 0.001 0.000 0.196 1654 G C -1.505 173.323 174.900 -0.120 0.000 1.308 1654 G CA -0.816 44.242 45.100 -0.069 0.000 1.207 1654 G HN -0.027 nan 8.290 nan 0.000 0.505 1655 I N 1.837 122.246 120.570 -0.267 0.000 2.362 1655 I HA 0.556 4.727 4.170 0.001 0.000 0.289 1655 I C -0.075 175.943 176.117 -0.164 0.000 0.994 1655 I CA -0.301 60.786 61.300 -0.354 0.000 1.158 1655 I CB 0.941 38.504 38.000 -0.728 0.000 1.315 1655 I HN 0.467 nan 8.210 nan 0.000 0.451 1656 T N 7.389 121.887 114.554 -0.094 0.000 2.792 1656 T HA 0.630 4.981 4.350 0.001 0.000 0.280 1656 T C -0.050 174.632 174.700 -0.031 0.000 0.990 1656 T CA -0.488 61.633 62.100 0.034 0.000 0.960 1656 T CB 1.502 70.426 68.868 0.093 0.000 0.939 1656 T HN 0.246 nan 8.240 nan 0.000 0.439 1657 L N 3.949 125.191 121.223 0.031 0.000 2.296 1657 L HA 0.711 5.052 4.340 0.001 0.000 0.286 1657 L C 0.557 177.538 176.870 0.184 0.000 1.023 1657 L CA -0.827 54.107 54.840 0.156 0.000 0.812 1657 L CB 1.523 43.752 42.059 0.283 0.000 1.223 1657 L HN 0.736 nan 8.230 nan 0.000 0.421 1658 T N -2.368 112.298 114.554 0.187 0.000 2.906 1658 T HA 0.281 4.632 4.350 0.001 0.000 0.295 1658 T C -0.687 174.034 174.700 0.036 0.000 1.061 1658 T CA -0.917 61.214 62.100 0.052 0.000 1.000 1658 T CB 2.339 71.192 68.868 -0.026 0.000 1.103 1658 T HN 0.507 nan 8.240 nan 0.000 0.486 1659 D N 0.771 121.125 120.400 -0.077 0.000 2.424 1659 D HA 0.058 4.699 4.640 0.001 0.000 0.244 1659 D C -0.096 176.202 176.300 -0.003 0.000 1.134 1659 D CA 0.131 54.065 54.000 -0.109 0.000 0.881 1659 D CB 0.432 41.170 40.800 -0.103 0.000 1.191 1659 D HN 0.606 nan 8.370 nan 0.000 0.445 1660 N N 2.677 121.384 118.700 0.012 0.000 2.475 1660 N HA -0.009 4.732 4.740 0.001 0.000 0.272 1660 N C -0.039 175.492 175.510 0.035 0.000 1.482 1660 N CA -0.139 52.935 53.050 0.041 0.000 0.863 1660 N CB 1.375 39.919 38.487 0.096 0.000 1.400 1660 N HN 0.474 nan 8.380 nan 0.000 0.489 1661 Q N 0.681 120.486 119.800 0.008 0.000 2.623 1661 Q HA 0.413 4.754 4.340 0.001 0.000 0.204 1661 Q C -0.954 175.048 176.000 0.003 0.000 0.942 1661 Q CA 0.392 56.201 55.803 0.010 0.000 0.459 1661 Q CB 1.160 29.896 28.738 -0.002 0.000 4.000 1661 Q HN -0.008 nan 8.270 nan 0.000 0.282 1662 R N 0.745 121.239 120.500 -0.010 0.000 2.515 1662 R HA 0.343 4.684 4.340 0.001 0.000 0.291 1662 R C -1.421 174.863 176.300 -0.027 0.000 1.046 1662 R CA -0.908 55.189 56.100 -0.006 0.000 0.914 1662 R CB 1.502 31.806 30.300 0.006 0.000 1.191 1662 R HN 0.117 nan 8.270 nan 0.000 0.435 1663 K N 3.362 123.752 120.400 -0.018 0.000 2.196 1663 K HA -0.159 4.162 4.320 0.001 0.000 0.254 1663 K C 1.014 177.598 176.600 -0.028 0.000 1.303 1663 K CA 0.238 56.512 56.287 -0.021 0.000 1.306 1663 K CB -0.282 32.237 32.500 0.031 0.000 0.803 1663 K HN 0.541 nan 8.250 nan 0.000 0.469 1664 L N 2.867 124.024 121.223 -0.110 0.000 2.056 1664 L HA 0.195 4.536 4.340 0.001 0.000 0.202 1664 L C 0.387 177.290 176.870 0.054 0.000 1.086 1664 L CA 0.608 55.428 54.840 -0.033 0.000 0.758 1664 L CB 0.129 42.152 42.059 -0.059 0.000 0.912 1664 L HN 0.502 nan 8.230 nan 0.000 0.446 1665 F N -3.019 116.962 119.950 0.052 0.000 2.557 1665 F HA 0.384 4.912 4.527 0.002 0.000 0.336 1665 F C 0.469 176.337 175.800 0.113 0.000 1.058 1665 F CA -1.308 56.721 58.000 0.048 0.000 0.988 1665 F CB 0.276 39.256 39.000 -0.033 0.000 1.275 1665 F HN 0.019 nan 8.300 nan 0.000 0.488 1666 F N 1.168 121.305 119.950 0.312 0.000 2.222 1666 F HA 0.447 4.975 4.527 0.001 0.000 0.285 1666 F C 0.389 176.365 175.800 0.293 0.000 1.068 1666 F CA 0.674 58.777 58.000 0.172 0.000 1.265 1666 F CB 0.125 39.183 39.000 0.096 0.000 1.087 1666 F HN 0.554 nan 8.300 nan 0.000 0.511 1667 R N 0.500 120.935 120.500 -0.107 0.000 2.594 1667 R HA 0.493 4.834 4.340 0.001 0.000 0.265 1667 R C -1.699 174.465 176.300 -0.227 0.000 1.070 1667 R CA -0.678 55.221 56.100 -0.336 0.000 0.909 1667 R CB 1.566 31.279 30.300 -0.979 0.000 1.243 1667 R HN 0.172 nan 8.270 nan 0.000 0.455 1668 R N 1.652 121.994 120.500 -0.264 0.000 2.621 1668 R HA 0.322 4.663 4.340 0.001 0.000 0.284 1668 R C -1.559 174.515 176.300 -0.377 0.000 0.998 1668 R CA -1.050 54.790 56.100 -0.433 0.000 0.895 1668 R CB 2.020 31.946 30.300 -0.624 0.000 1.195 1668 R HN 0.582 nan 8.270 nan 0.000 0.450 1669 H N 1.590 120.289 119.070 -0.618 0.000 2.667 1669 H HA 0.376 4.933 4.556 0.001 0.000 0.353 1669 H C -1.645 173.269 175.328 -0.690 0.000 1.072 1669 H CA -0.651 55.109 56.048 -0.481 0.000 1.214 1669 H CB 0.853 30.452 29.762 -0.271 0.000 1.600 1669 H HN 0.479 nan 8.280 nan 0.000 0.527 1670 Y N 5.353 125.176 120.300 -0.795 0.000 2.388 1670 Y HA 0.317 4.867 4.550 0.001 0.000 0.328 1670 Y C -2.279 173.186 175.900 -0.725 0.000 0.963 1670 Y CA -2.797 54.978 58.100 -0.541 0.000 1.240 1670 Y CB 1.262 39.572 38.460 -0.249 0.000 1.118 1670 Y HN 0.622 nan 8.280 nan 0.000 0.484 1671 P HA -0.063 nan 4.420 nan 0.000 0.264 1671 P C 1.140 178.379 177.300 -0.101 0.000 1.183 1671 P CA 0.176 63.171 63.100 -0.175 0.000 0.763 1671 P CB 0.940 32.623 31.700 -0.028 0.000 0.807 1672 L N 4.096 125.281 121.223 -0.063 0.000 2.051 1672 L HA -0.273 4.068 4.340 0.001 0.000 0.214 1672 L C 1.974 178.822 176.870 -0.036 0.000 1.076 1672 L CA 1.940 56.742 54.840 -0.064 0.000 0.758 1672 L CB -0.499 41.534 42.059 -0.044 0.000 0.890 1672 L HN 0.468 nan 8.230 nan 0.000 0.433 1673 N N -1.239 117.454 118.700 -0.011 0.000 2.520 1673 N HA -0.178 4.563 4.740 0.001 0.000 0.185 1673 N C 1.431 176.954 175.510 0.022 0.000 1.068 1673 N CA 1.587 54.640 53.050 0.005 0.000 0.911 1673 N CB -0.624 37.869 38.487 0.010 0.000 0.961 1673 N HN 0.560 nan 8.380 nan 0.000 0.446 1674 T N -2.637 111.935 114.554 0.030 0.000 3.065 1674 T HA 0.191 4.541 4.350 0.001 0.000 0.252 1674 T C 0.708 175.468 174.700 0.101 0.000 1.099 1674 T CA -0.284 61.858 62.100 0.070 0.000 1.063 1674 T CB -0.224 68.703 68.868 0.098 0.000 0.948 1674 T HN -0.071 nan 8.240 nan 0.000 0.506 1675 V N 3.785 123.736 119.914 0.062 0.000 2.408 1675 V HA 0.324 4.445 4.120 0.001 0.000 0.267 1675 V C 1.614 177.765 176.094 0.095 0.000 1.047 1675 V CA 0.311 62.660 62.300 0.081 0.000 0.937 1675 V CB 0.589 32.367 31.823 -0.076 0.000 0.999 1675 V HN 0.688 nan 8.190 nan 0.000 0.472 1676 T N 1.071 115.723 114.554 0.164 0.000 3.001 1676 T HA 0.324 4.674 4.350 0.001 0.000 0.251 1676 T C -0.126 174.749 174.700 0.292 0.000 1.040 1676 T CA 0.055 62.260 62.100 0.174 0.000 0.985 1676 T CB 0.163 69.119 68.868 0.148 0.000 1.011 1676 T HN 0.336 nan 8.240 nan 0.000 0.509 1677 F N 0.181 120.195 119.950 0.106 0.000 2.703 1677 F HA 0.596 5.124 4.527 0.001 0.000 0.308 1677 F C -1.999 173.906 175.800 0.175 0.000 1.126 1677 F CA -1.795 56.269 58.000 0.107 0.000 0.959 1677 F CB 1.667 40.719 39.000 0.088 0.000 1.297 1677 F HN 0.144 nan 8.300 nan 0.000 0.441 1678 C N 4.579 123.477 119.300 -0.671 0.000 2.871 1678 C HA 0.764 5.225 4.460 0.001 0.000 0.378 1678 C C -1.889 172.795 174.990 -0.510 0.000 1.052 1678 C CA -0.092 58.761 59.018 -0.274 0.000 1.250 1678 C CB 0.718 28.434 27.740 -0.039 0.000 1.689 1678 C HN 0.936 nan 8.230 nan 0.000 0.506 1679 D N 2.450 122.765 120.400 -0.141 0.000 2.725 1679 D HA 0.441 5.082 4.640 0.001 0.000 0.292 1679 D C -1.046 175.343 176.300 0.148 0.000 1.288 1679 D CA -0.377 53.590 54.000 -0.056 0.000 0.784 1679 D CB 1.184 41.959 40.800 -0.041 0.000 1.308 1679 D HN 0.631 nan 8.370 nan 0.000 0.429 1680 L N 0.687 121.985 121.223 0.125 0.000 2.466 1680 L HA 0.257 4.598 4.340 0.001 0.000 0.257 1680 L C 0.528 177.494 176.870 0.159 0.000 1.189 1680 L CA -0.476 54.463 54.840 0.164 0.000 0.813 1680 L CB 0.275 42.393 42.059 0.099 0.000 1.118 1680 L HN 0.394 nan 8.230 nan 0.000 0.471 1681 D N 1.069 121.555 120.400 0.143 0.000 2.434 1681 D HA 0.046 4.687 4.640 0.001 0.000 0.252 1681 D C -1.733 174.626 176.300 0.097 0.000 1.185 1681 D CA -1.388 52.679 54.000 0.111 0.000 0.886 1681 D CB 1.251 42.106 40.800 0.091 0.000 1.148 1681 D HN 0.157 nan 8.370 nan 0.000 0.483 1682 P HA -0.131 nan 4.420 nan 0.000 0.218 1682 P C 0.546 177.880 177.300 0.057 0.000 1.148 1682 P CA 1.225 64.372 63.100 0.079 0.000 0.822 1682 P CB 0.172 31.916 31.700 0.073 0.000 0.784 1683 Q N -0.818 119.014 119.800 0.052 0.000 2.320 1683 Q HA 0.048 4.388 4.340 0.001 0.000 0.201 1683 Q C -0.208 175.818 176.000 0.043 0.000 0.910 1683 Q CA -0.043 55.785 55.803 0.041 0.000 0.946 1683 Q CB -0.150 28.608 28.738 0.033 0.000 1.062 1683 Q HN 0.329 nan 8.270 nan 0.000 0.503 1684 E N 0.703 120.935 120.200 0.054 0.000 2.328 1684 E HA -0.244 4.107 4.350 0.001 0.000 0.233 1684 E C -0.610 176.023 176.600 0.055 0.000 1.219 1684 E CA 0.354 56.788 56.400 0.056 0.000 0.717 1684 E CB -1.056 28.671 29.700 0.045 0.000 1.210 1684 E HN 0.358 nan 8.360 nan 0.000 0.381 1685 R N 0.624 121.160 120.500 0.060 0.000 2.531 1685 R HA 0.417 4.758 4.340 0.001 0.000 0.273 1685 R C 0.404 176.754 176.300 0.084 0.000 1.070 1685 R CA -0.147 55.989 56.100 0.060 0.000 1.112 1685 R CB 0.975 31.307 30.300 0.055 0.000 1.049 1685 R HN -0.006 nan 8.270 nan 0.000 0.508 1686 K N 0.843 121.292 120.400 0.082 0.000 2.295 1686 K HA 0.262 4.583 4.320 0.001 0.000 0.239 1686 K C -1.092 175.604 176.600 0.159 0.000 0.991 1686 K CA -0.755 55.602 56.287 0.117 0.000 0.845 1686 K CB 1.859 34.408 32.500 0.081 0.000 1.197 1686 K HN 0.504 nan 8.250 nan 0.000 0.441 1687 W N 3.207 124.505 121.300 -0.004 0.000 2.335 1687 W HA 0.152 4.814 4.660 0.002 0.000 0.307 1687 W C -0.724 175.790 176.519 -0.009 0.000 1.117 1687 W CA -0.410 56.924 57.345 -0.018 0.000 1.228 1687 W CB 1.315 30.756 29.460 -0.031 0.000 1.240 1687 W HN 0.575 nan 8.180 nan 0.000 0.468 1688 T N 3.061 117.240 114.554 -0.625 0.000 2.811 1688 T HA 0.285 4.636 4.350 0.001 0.000 0.309 1688 T C -0.178 174.020 174.700 -0.836 0.000 1.005 1688 T CA -0.767 61.040 62.100 -0.488 0.000 0.955 1688 T CB 0.469 69.128 68.868 -0.347 0.000 0.970 1688 T HN 0.311 nan 8.240 nan 0.000 0.496 1689 K N 2.642 122.766 120.400 -0.459 0.000 2.489 1689 K HA 0.183 4.504 4.320 0.001 0.000 0.278 1689 K C 1.005 177.516 176.600 -0.147 0.000 1.000 1689 K CA -0.068 56.137 56.287 -0.136 0.000 1.012 1689 K CB -0.152 32.476 32.500 0.213 0.000 0.903 1689 K HN 0.751 nan 8.250 nan 0.000 0.485 1690 T N 0.382 114.905 114.554 -0.051 0.000 3.058 1690 T HA 0.055 4.406 4.350 0.001 0.000 0.249 1690 T C 0.027 174.735 174.700 0.013 0.000 0.949 1690 T CA -0.215 61.861 62.100 -0.038 0.000 1.204 1690 T CB -0.282 68.610 68.868 0.040 0.000 0.963 1690 T HN 0.663 nan 8.240 nan 0.000 0.634 1691 D N 1.570 121.959 120.400 -0.018 0.000 5.344 1691 D HA 0.278 4.919 4.640 0.001 0.000 0.328 1691 D C 0.659 176.952 176.300 -0.011 0.000 1.913 1691 D CA 0.477 54.482 54.000 0.008 0.000 0.979 1691 D CB 0.159 40.986 40.800 0.044 0.000 1.934 1691 D HN 0.564 nan 8.370 nan 0.000 0.660 1692 G N -0.135 108.665 108.800 0.000 0.000 3.226 1692 G HA2 0.319 4.280 3.960 0.001 0.000 0.175 1692 G HA3 0.319 4.280 3.960 0.001 0.000 0.175 1692 G C 0.183 175.084 174.900 0.003 0.000 1.509 1692 G CA 1.402 46.498 45.100 -0.007 0.000 1.046 1692 G HN 1.202 nan 8.290 nan 0.000 0.768 1693 S N 0.193 115.902 115.700 0.015 0.000 2.988 1693 S HA 0.142 4.613 4.470 0.001 0.000 0.404 1693 S C 1.741 176.355 174.600 0.024 0.000 1.084 1693 S CA 1.513 59.728 58.200 0.025 0.000 1.068 1693 S CB -1.846 61.379 63.200 0.041 0.000 0.868 1693 S HN 2.738 nan 8.310 nan 0.000 0.553 1694 G N -0.217 108.588 108.800 0.008 0.000 2.855 1694 G HA2 -0.064 3.896 3.960 0.001 0.000 0.352 1694 G HA3 -0.064 3.896 3.960 0.001 0.000 0.352 1694 G C -2.404 172.505 174.900 0.014 0.000 1.415 1694 G CA -0.492 44.611 45.100 0.005 0.000 0.871 1694 G HN 0.661 nan 8.290 nan 0.000 0.543 1695 P HA 0.506 nan 4.420 nan 0.000 0.271 1695 P C -0.151 177.198 177.300 0.082 0.000 1.216 1695 P CA 0.813 63.934 63.100 0.034 0.000 0.776 1695 P CB 1.224 32.936 31.700 0.020 0.000 0.881 1696 A N 2.776 125.681 122.820 0.142 0.000 2.365 1696 A HA 0.444 4.765 4.320 0.001 0.000 0.318 1696 A C -0.337 177.350 177.584 0.171 0.000 1.091 1696 A CA -0.821 51.313 52.037 0.161 0.000 0.763 1696 A CB 0.890 20.016 19.000 0.209 0.000 1.248 1696 A HN 0.384 nan 8.150 nan 0.000 0.442 1697 K N 1.156 121.643 120.400 0.145 0.000 2.382 1697 K HA 0.324 4.645 4.320 0.001 0.000 0.275 1697 K C -0.849 175.873 176.600 0.204 0.000 1.009 1697 K CA 0.295 56.673 56.287 0.151 0.000 0.970 1697 K CB 0.447 33.021 32.500 0.123 0.000 0.934 1697 K HN 0.572 nan 8.250 nan 0.000 0.479 1698 L N 4.387 125.719 121.223 0.182 0.000 2.322 1698 L HA 0.544 4.885 4.340 0.001 0.000 0.279 1698 L C -0.363 176.654 176.870 0.246 0.000 1.036 1698 L CA -0.736 54.193 54.840 0.148 0.000 0.807 1698 L CB 0.507 42.613 42.059 0.080 0.000 1.226 1698 L HN 0.573 nan 8.230 nan 0.000 0.433 1699 F N 0.276 120.268 119.950 0.071 0.000 2.686 1699 F HA 0.964 5.492 4.527 0.002 0.000 0.311 1699 F C -0.344 175.566 175.800 0.183 0.000 1.128 1699 F CA -0.703 57.351 58.000 0.090 0.000 0.946 1699 F CB 1.591 40.616 39.000 0.043 0.000 1.336 1699 F HN 0.495 nan 8.300 nan 0.000 0.457 1700 G N 0.197 109.160 108.800 0.272 0.000 2.600 1700 G HA2 0.642 4.602 3.960 0.001 0.000 0.293 1700 G HA3 0.642 4.602 3.960 0.001 0.000 0.293 1700 G C -2.348 172.794 174.900 0.403 0.000 1.408 1700 G CA -0.608 44.636 45.100 0.240 0.000 0.782 1700 G HN 1.254 nan 8.290 nan 0.000 0.482 1701 F N -1.171 118.947 119.950 0.280 0.000 2.603 1701 F HA 0.843 5.371 4.527 0.002 0.000 0.317 1701 F C -0.938 174.962 175.800 0.166 0.000 1.066 1701 F CA -1.564 56.559 58.000 0.206 0.000 0.941 1701 F CB 1.839 40.950 39.000 0.184 0.000 1.291 1701 F HN 0.380 nan 8.300 nan 0.000 0.472 1702 V N 2.276 122.420 119.914 0.383 0.000 2.435 1702 V HA 0.830 4.951 4.120 0.001 0.000 0.290 1702 V C -0.147 176.134 176.094 0.311 0.000 1.030 1702 V CA -0.462 61.973 62.300 0.226 0.000 0.881 1702 V CB 0.914 32.873 31.823 0.227 0.000 0.983 1702 V HN 1.167 nan 8.190 nan 0.000 0.445 1703 A N 4.342 127.296 122.820 0.224 0.000 2.371 1703 A HA 0.687 5.008 4.320 0.001 0.000 0.311 1703 A C 0.623 178.305 177.584 0.164 0.000 1.068 1703 A CA -0.698 51.494 52.037 0.260 0.000 0.744 1703 A CB 1.410 20.642 19.000 0.386 0.000 1.239 1703 A HN 0.829 nan 8.150 nan 0.000 0.435 1704 R N 0.296 120.879 120.500 0.138 0.000 2.073 1704 R HA -0.016 4.325 4.340 0.001 0.000 0.229 1704 R C 0.815 177.178 176.300 0.105 0.000 1.120 1704 R CA 1.553 57.711 56.100 0.095 0.000 0.967 1704 R CB -0.048 30.297 30.300 0.075 0.000 0.862 1704 R HN 0.623 nan 8.270 nan 0.000 0.436 1708 S N -1.347 114.365 115.700 0.020 0.000 3.067 1708 S HA 0.205 4.676 4.470 0.001 0.000 0.253 1708 S C 1.821 176.431 174.600 0.017 0.000 0.942 1708 S CA 1.250 59.460 58.200 0.017 0.000 1.197 1708 S CB -0.174 63.037 63.200 0.018 0.000 1.143 1708 S HN 1.582 nan 8.310 nan 0.000 0.638 1709 T N 1.482 116.047 114.554 0.019 0.000 11.097 1709 T HA -0.442 3.908 4.350 0.001 0.000 0.403 1709 T C 1.646 176.357 174.700 0.018 0.000 1.451 1709 T CA 3.063 65.174 62.100 0.018 0.000 2.349 1709 T CB -2.700 66.176 68.868 0.014 0.000 2.818 1709 T HN 1.033 nan 8.240 nan 0.000 0.965 1710 T N -0.700 113.861 114.554 0.013 0.000 3.129 1710 T HA 0.344 4.695 4.350 0.001 0.000 0.251 1710 T C 0.086 174.791 174.700 0.009 0.000 1.117 1710 T CA 0.152 62.258 62.100 0.010 0.000 1.034 1710 T CB -0.011 68.860 68.868 0.005 0.000 0.968 1710 T HN 0.550 nan 8.240 nan 0.000 0.526 1711 D N 2.373 122.780 120.400 0.012 0.000 2.210 1711 D HA 0.450 5.091 4.640 0.001 0.000 0.249 1711 D C -0.215 176.094 176.300 0.015 0.000 1.062 1711 D CA -0.313 53.692 54.000 0.009 0.000 0.891 1711 D CB 0.915 41.720 40.800 0.008 0.000 1.186 1711 D HN 0.154 nan 8.370 nan 0.000 0.432 1712 N N 0.054 118.756 118.700 0.003 0.000 2.321 1712 N HA 0.537 5.278 4.740 0.001 0.000 0.290 1712 N C -1.188 174.300 175.510 -0.036 0.000 1.212 1712 N CA -0.547 52.505 53.050 0.004 0.000 0.767 1712 N CB 2.322 40.813 38.487 0.006 0.000 1.494 1712 N HN 0.033 nan 8.380 nan 0.000 0.479 1713 V N 0.381 120.255 119.914 -0.067 0.000 2.709 1713 V HA 0.359 4.479 4.120 0.001 0.000 0.308 1713 V C -0.460 175.411 176.094 -0.371 0.000 1.062 1713 V CA -0.836 61.336 62.300 -0.213 0.000 0.901 1713 V CB 2.165 33.853 31.823 -0.225 0.000 1.003 1713 V HN 0.825 nan 8.190 nan 0.000 0.425 1714 C N 4.740 123.782 119.300 -0.431 0.000 2.303 1714 C HA 0.697 5.158 4.460 0.001 0.000 0.326 1714 C C -0.126 174.447 174.990 -0.694 0.000 1.285 1714 C CA -0.379 58.378 59.018 -0.434 0.000 1.675 1714 C CB -0.505 27.106 27.740 -0.215 0.000 2.289 1714 C HN 0.990 nan 8.230 nan 0.000 0.512 1715 H N 4.898 123.651 119.070 -0.529 0.000 2.504 1715 H HA 0.556 5.113 4.556 0.001 0.000 0.322 1715 H C -0.385 174.616 175.328 -0.544 0.000 1.055 1715 H CA -0.197 55.498 56.048 -0.589 0.000 1.231 1715 H CB 0.890 30.110 29.762 -0.902 0.000 1.417 1715 H HN 0.576 nan 8.280 nan 0.000 0.472 1716 L N 4.220 125.052 121.223 -0.652 0.000 2.325 1716 L HA 0.505 4.846 4.340 0.001 0.000 0.278 1716 L C -0.866 175.301 176.870 -1.172 0.000 1.023 1716 L CA -0.590 53.846 54.840 -0.673 0.000 0.811 1716 L CB 0.819 42.562 42.059 -0.527 0.000 1.249 1716 L HN 0.491 nan 8.230 nan 0.000 0.431 1717 F N 0.589 120.136 119.950 -0.671 0.000 2.650 1717 F HA 0.799 5.327 4.527 0.002 0.000 0.320 1717 F C -0.037 175.390 175.800 -0.621 0.000 1.091 1717 F CA -0.845 56.735 58.000 -0.700 0.000 0.962 1717 F CB 1.892 40.344 39.000 -0.913 0.000 1.363 1717 F HN 0.369 nan 8.300 nan 0.000 0.482 1718 A N 0.447 123.185 122.820 -0.136 0.000 2.393 1718 A HA 0.616 4.937 4.320 0.001 0.000 0.306 1718 A C -0.790 176.921 177.584 0.212 0.000 1.050 1718 A CA -0.819 51.242 52.037 0.039 0.000 0.724 1718 A CB 0.875 19.859 19.000 -0.027 0.000 1.248 1718 A HN 0.792 nan 8.150 nan 0.000 0.424 1719 E N 0.978 121.349 120.200 0.285 0.000 2.418 1719 E HA 0.228 4.579 4.350 0.001 0.000 0.261 1719 E C -0.267 176.418 176.600 0.142 0.000 1.070 1719 E CA -0.247 56.279 56.400 0.209 0.000 0.931 1719 E CB 0.622 30.397 29.700 0.124 0.000 0.954 1719 E HN 0.535 nan 8.360 nan 0.000 0.439 1720 L N 0.867 122.154 121.223 0.108 0.000 2.885 1720 L HA 0.258 4.599 4.340 0.001 0.000 0.251 1720 L C -0.506 176.402 176.870 0.063 0.000 1.071 1720 L CA 0.405 55.301 54.840 0.094 0.000 0.956 1720 L CB 0.867 42.990 42.059 0.105 0.000 1.483 1720 L HN 0.679 nan 8.230 nan 0.000 0.525 1721 D N 0.551 120.976 120.400 0.043 0.000 2.256 1721 D HA 0.304 4.945 4.640 0.001 0.000 0.240 1721 D C -1.836 174.468 176.300 0.006 0.000 1.062 1721 D CA -2.040 51.973 54.000 0.023 0.000 0.832 1721 D CB 2.311 43.118 40.800 0.012 0.000 1.135 1721 D HN 0.040 nan 8.370 nan 0.000 0.484 1722 P HA -0.083 nan 4.420 nan 0.000 0.222 1722 P C 0.292 177.582 177.300 -0.017 0.000 1.147 1722 P CA 0.741 63.840 63.100 -0.001 0.000 0.790 1722 P CB 0.607 32.309 31.700 0.004 0.000 0.780 1723 D N -0.500 119.887 120.400 -0.022 0.000 2.340 1723 D HA 0.026 4.667 4.640 0.001 0.000 0.220 1723 D C 0.700 176.965 176.300 -0.058 0.000 1.039 1723 D CA 0.600 54.579 54.000 -0.036 0.000 0.866 1723 D CB 0.153 40.935 40.800 -0.030 0.000 0.913 1723 D HN 0.382 nan 8.370 nan 0.000 0.523 1724 Q N 1.102 120.865 119.800 -0.062 0.000 2.928 1724 Q HA 0.204 4.545 4.340 0.001 0.000 0.353 1724 Q C -2.501 173.430 176.000 -0.115 0.000 0.870 1724 Q CA -1.443 54.299 55.803 -0.101 0.000 0.963 1724 Q CB 2.103 30.783 28.738 -0.097 0.000 1.419 1724 Q HN 0.093 nan 8.270 nan 0.000 0.396 1725 P HA -0.014 nan 4.420 nan 0.000 0.270 1725 P C 0.415 177.585 177.300 -0.216 0.000 1.223 1725 P CA 0.232 63.265 63.100 -0.111 0.000 0.785 1725 P CB 1.265 32.918 31.700 -0.079 0.000 0.923 1726 A N 3.041 125.730 122.820 -0.219 0.000 1.892 1726 A HA -0.213 4.108 4.320 0.001 0.000 0.218 1726 A C 2.322 179.634 177.584 -0.452 0.000 1.188 1726 A CA 2.597 54.355 52.037 -0.465 0.000 0.631 1726 A CB -1.721 17.193 19.000 -0.143 0.000 0.822 1726 A HN 0.614 nan 8.150 nan 0.000 0.447 1727 A N -0.464 122.220 122.820 -0.227 0.000 1.940 1727 A HA 0.145 4.466 4.320 0.001 0.000 0.219 1727 A C 2.466 179.943 177.584 -0.178 0.000 1.176 1727 A CA 2.150 54.086 52.037 -0.168 0.000 0.631 1727 A CB -0.888 18.058 19.000 -0.090 0.000 0.814 1727 A HN 1.102 nan 8.150 nan 0.000 0.446 1728 A N -0.357 122.353 122.820 -0.184 0.000 1.929 1728 A HA 0.054 4.375 4.320 0.001 0.000 0.216 1728 A C 1.883 179.365 177.584 -0.170 0.000 1.176 1728 A CA 1.532 53.482 52.037 -0.145 0.000 0.628 1728 A CB -0.460 18.459 19.000 -0.135 0.000 0.816 1728 A HN 0.380 nan 8.150 nan 0.000 0.444 1729 I N -0.224 120.153 120.570 -0.322 0.000 2.252 1729 I HA -0.153 4.018 4.170 0.001 0.000 0.245 1729 I C 2.438 178.384 176.117 -0.286 0.000 1.102 1729 I CA 0.736 61.809 61.300 -0.377 0.000 1.385 1729 I CB -1.034 36.502 38.000 -0.774 0.000 1.064 1729 I HN 0.103 nan 8.210 nan 0.000 0.414 1730 V N 1.350 121.041 119.914 -0.373 0.000 2.343 1730 V HA -0.281 3.840 4.120 0.001 0.000 0.247 1730 V C 2.437 178.457 176.094 -0.123 0.000 1.051 1730 V CA 2.096 64.265 62.300 -0.218 0.000 1.036 1730 V CB -0.857 30.845 31.823 -0.201 0.000 0.654 1730 V HN 0.569 nan 8.190 nan 0.000 0.451 1731 N N -0.346 118.297 118.700 -0.095 0.000 2.166 1731 N HA -0.208 4.533 4.740 0.001 0.000 0.186 1731 N C 1.982 177.492 175.510 -0.000 0.000 1.019 1731 N CA 1.637 54.659 53.050 -0.046 0.000 0.856 1731 N CB -0.166 38.305 38.487 -0.027 0.000 0.993 1731 N HN 0.442 nan 8.380 nan 0.000 0.426 1732 F N 1.813 121.696 119.950 -0.113 0.000 2.113 1732 F HA -0.073 4.455 4.527 0.001 0.000 0.297 1732 F C 2.351 178.109 175.800 -0.070 0.000 1.103 1732 F CA 0.857 58.808 58.000 -0.083 0.000 1.248 1732 F CB -0.591 38.359 39.000 -0.083 0.000 0.999 1732 F HN -0.183 nan 8.300 nan 0.000 0.475 1733 V N -0.552 119.328 119.914 -0.056 0.000 2.332 1733 V HA -0.313 3.808 4.120 0.001 0.000 0.248 1733 V C 2.476 178.455 176.094 -0.192 0.000 1.055 1733 V CA 2.127 64.346 62.300 -0.134 0.000 1.038 1733 V CB -1.022 30.789 31.823 -0.020 0.000 0.651 1733 V HN 0.340 nan 8.190 nan 0.000 0.450 1734 S N -0.600 115.007 115.700 -0.156 0.000 2.368 1734 S HA -0.162 4.309 4.470 0.001 0.000 0.225 1734 S C 2.143 176.653 174.600 -0.151 0.000 1.030 1734 S CA 1.107 59.220 58.200 -0.145 0.000 0.999 1734 S CB -0.301 62.824 63.200 -0.126 0.000 0.844 1734 S HN 0.421 nan 8.310 nan 0.000 0.459 1735 R N 0.688 121.079 120.500 -0.181 0.000 2.092 1735 R HA 0.068 4.409 4.340 0.001 0.000 0.231 1735 R C 2.138 178.298 176.300 -0.233 0.000 1.119 1735 R CA 0.794 56.787 56.100 -0.179 0.000 0.970 1735 R CB -0.990 29.213 30.300 -0.161 0.000 0.864 1735 R HN 0.350 nan 8.270 nan 0.000 0.440 1736 V N 0.231 119.924 119.914 -0.369 0.000 2.599 1736 V HA -0.028 4.093 4.120 0.001 0.000 0.245 1736 V C 1.985 177.947 176.094 -0.221 0.000 1.046 1736 V CA 1.305 63.391 62.300 -0.357 0.000 1.065 1736 V CB -0.145 31.321 31.823 -0.596 0.000 0.703 1736 V HN 0.207 nan 8.190 nan 0.000 0.464 1737 M N -1.359 118.121 119.600 -0.200 0.000 2.304 1737 M HA 0.343 4.823 4.480 0.001 0.000 0.281 1737 M C 0.139 176.385 176.300 -0.089 0.000 1.014 1737 M CA 0.498 55.716 55.300 -0.136 0.000 1.054 1737 M CB 0.716 33.226 32.600 -0.150 0.000 1.551 1737 M HN 0.120 nan 8.290 nan 0.000 0.548 1738 L N 0.000 121.171 121.223 -0.086 0.000 2.949 1738 L HA 0.000 4.341 4.340 0.001 0.000 0.249 1738 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 1738 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 1738 L HN 0.000 nan 8.230 nan 0.000 0.502