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 1kgy_1_H DATA FIRST_RESID 1631 DATA SEQUENCE IVLEPIYWNS SNSKFLPGGG LVLYPQIGDK LDIIcPKVDS KTVGQYEYYK DATA SEQUENCE VYMVDKDQAD RcTIKKENTP LLNcARPDQD VKFTIKFQEF SPNLWGLEFQ DATA SEQUENCE KNKDYYIIST SNGSLEGLDN QEGGVcQTRA MKILMKVG 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 1631 I HA 0.000 nan 4.170 nan 0.000 0.288 1631 I C 0.000 176.127 176.117 0.017 0.000 1.063 1631 I CA 0.000 61.304 61.300 0.006 0.000 1.566 1631 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 1632 V N 7.291 127.214 119.914 0.016 0.000 2.320 1632 V HA 0.430 4.550 4.120 -0.000 0.000 0.265 1632 V C 0.170 176.279 176.094 0.026 0.000 1.048 1632 V CA -0.216 62.098 62.300 0.023 0.000 0.865 1632 V CB 0.711 32.544 31.823 0.016 0.000 1.043 1632 V HN 0.523 nan 8.190 nan 0.000 0.474 1633 L N 4.993 126.238 121.223 0.036 0.000 2.461 1633 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 1633 L C 0.940 177.832 176.870 0.037 0.000 1.197 1633 L CA 0.118 54.977 54.840 0.031 0.000 0.836 1633 L CB 0.413 42.495 42.059 0.039 0.000 1.105 1633 L HN 0.697 nan 8.230 nan 0.000 0.477 1634 E N 5.087 125.306 120.200 0.032 0.000 2.502 1634 E HA 0.003 4.353 4.350 -0.000 0.000 0.261 1634 E C -2.120 174.517 176.600 0.061 0.000 0.974 1634 E CA -1.213 55.215 56.400 0.046 0.000 0.936 1634 E CB 0.520 30.242 29.700 0.036 0.000 0.926 1634 E HN 0.253 nan 8.360 nan 0.000 0.459 1635 P HA 0.005 nan 4.420 nan 0.000 0.269 1635 P C -0.518 176.844 177.300 0.103 0.000 1.215 1635 P CA 0.445 63.585 63.100 0.067 0.000 0.780 1635 P CB 0.521 32.255 31.700 0.057 0.000 0.898 1636 I N 2.697 123.307 120.570 0.066 0.000 2.371 1636 I HA 0.182 4.352 4.170 -0.000 0.000 0.282 1636 I C 0.044 176.247 176.117 0.142 0.000 1.031 1636 I CA -0.913 60.449 61.300 0.104 0.000 1.180 1636 I CB 0.189 38.244 38.000 0.092 0.000 1.336 1636 I HN 0.237 nan 8.210 nan 0.000 0.467 1637 Y N 5.234 125.588 120.300 0.089 0.000 2.496 1637 Y HA -0.041 4.509 4.550 -0.000 0.000 0.334 1637 Y C 0.306 176.332 175.900 0.210 0.000 1.080 1637 Y CA 0.042 58.227 58.100 0.141 0.000 1.355 1637 Y CB 0.507 39.021 38.460 0.091 0.000 1.193 1637 Y HN 0.563 nan 8.280 nan 0.000 0.523 1638 W N 7.887 129.278 121.300 0.151 0.000 2.226 1638 W HA 0.210 4.870 4.660 -0.000 0.000 0.379 1638 W C -0.971 175.559 176.519 0.020 0.000 0.923 1638 W CA -0.120 57.270 57.345 0.076 0.000 1.524 1638 W CB 0.022 29.433 29.460 -0.083 0.000 1.552 1638 W HN 0.620 nan 8.180 nan 0.000 0.337 1639 N N 1.634 120.316 118.700 -0.030 0.000 2.396 1639 N HA -0.015 4.725 4.740 -0.000 0.000 0.275 1639 N C 0.905 176.389 175.510 -0.043 0.000 1.218 1639 N CA 0.268 53.351 53.050 0.055 0.000 0.812 1639 N CB 1.596 40.180 38.487 0.161 0.000 1.592 1639 N HN 0.126 nan 8.380 nan 0.000 0.480 1640 S N 0.440 116.152 115.700 0.021 0.000 2.420 1640 S HA -0.165 4.305 4.470 -0.000 0.000 0.237 1640 S C 1.244 175.847 174.600 0.005 0.000 1.023 1640 S CA 1.747 59.937 58.200 -0.017 0.000 0.991 1640 S CB -0.459 62.761 63.200 0.033 0.000 0.792 1640 S HN 0.561 nan 8.310 nan 0.000 0.488 1641 S N 0.612 116.332 115.700 0.033 0.000 2.614 1641 S HA 0.270 4.740 4.470 -0.000 0.000 0.230 1641 S C 0.988 175.616 174.600 0.046 0.000 0.952 1641 S CA 0.013 58.233 58.200 0.033 0.000 0.949 1641 S CB -0.488 62.723 63.200 0.019 0.000 0.786 1641 S HN 0.559 nan 8.310 nan 0.000 0.478 1642 N N 2.441 121.201 118.700 0.101 0.000 2.453 1642 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 1642 N C 1.226 176.755 175.510 0.031 0.000 1.041 1642 N CA 1.073 54.182 53.050 0.098 0.000 0.900 1642 N CB -0.450 38.161 38.487 0.206 0.000 0.961 1642 N HN 0.375 nan 8.380 nan 0.000 0.443 1643 S N -1.132 114.615 115.700 0.078 0.000 2.626 1643 S HA -0.344 4.126 4.470 -0.000 0.000 0.264 1643 S C 0.960 175.542 174.600 -0.030 0.000 1.330 1643 S CA 1.996 60.214 58.200 0.031 0.000 1.506 1643 S CB -1.444 61.757 63.200 0.001 0.000 1.952 1643 S HN 0.665 nan 8.310 nan 0.000 0.723 1644 K N -0.372 119.937 120.400 -0.152 0.000 2.551 1644 K HA 0.135 4.455 4.320 -0.000 0.000 0.192 1644 K C -0.361 176.036 176.600 -0.338 0.000 1.027 1644 K CA 0.240 56.380 56.287 -0.246 0.000 1.059 1644 K CB -0.018 32.295 32.500 -0.312 0.000 0.831 1644 K HN 0.437 nan 8.250 nan 0.000 0.508 1645 F N 1.791 121.693 119.950 -0.080 0.000 2.351 1645 F HA 0.211 4.738 4.527 -0.000 0.000 0.362 1645 F C 0.180 175.943 175.800 -0.062 0.000 1.131 1645 F CA -0.710 57.232 58.000 -0.096 0.000 1.187 1645 F CB 0.164 39.065 39.000 -0.166 0.000 1.434 1645 F HN -0.198 nan 8.300 nan 0.000 0.553 1646 L N 5.278 126.552 121.223 0.086 0.000 2.367 1646 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 1646 L C -2.158 174.752 176.870 0.067 0.000 1.129 1646 L CA -2.020 52.854 54.840 0.057 0.000 0.839 1646 L CB 0.338 42.414 42.059 0.029 0.000 1.133 1646 L HN 0.260 nan 8.230 nan 0.000 0.453 1647 P HA 0.139 nan 4.420 nan 0.000 0.266 1647 P C 0.624 177.946 177.300 0.036 0.000 1.215 1647 P CA 0.505 63.628 63.100 0.038 0.000 0.763 1647 P CB 1.066 32.782 31.700 0.025 0.000 0.806 1648 G N 2.934 111.758 108.800 0.039 0.000 3.131 1648 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.198 1648 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.198 1648 G C 0.888 175.817 174.900 0.049 0.000 1.435 1648 G CA 0.107 45.230 45.100 0.038 0.000 1.016 1648 G HN 0.672 nan 8.290 nan 0.000 0.499 1649 G N -0.144 108.692 108.800 0.059 0.000 3.146 1649 G HA2 0.574 4.534 3.960 -0.000 0.000 0.238 1649 G HA3 0.574 4.534 3.960 -0.000 0.000 0.238 1649 G C 1.519 176.477 174.900 0.096 0.000 1.022 1649 G CA 1.780 46.924 45.100 0.073 0.000 0.880 1649 G HN 2.133 nan 8.290 nan 0.000 0.533 1650 G N 0.085 108.949 108.800 0.107 0.000 2.866 1650 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.274 1650 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.274 1650 G C -0.215 174.766 174.900 0.134 0.000 1.413 1650 G CA 0.217 45.424 45.100 0.179 0.000 0.997 1650 G HN 1.161 nan 8.290 nan 0.000 0.559 1651 L N -0.176 121.106 121.223 0.098 0.000 2.482 1651 L HA 0.736 5.076 4.340 -0.000 0.000 0.263 1651 L C -0.847 176.007 176.870 -0.026 0.000 0.957 1651 L CA -1.027 53.795 54.840 -0.031 0.000 0.836 1651 L CB 2.144 44.068 42.059 -0.225 0.000 1.324 1651 L HN 0.672 nan 8.230 nan 0.000 0.406 1652 V N 4.935 124.817 119.914 -0.054 0.000 2.769 1652 V HA 0.471 4.591 4.120 -0.000 0.000 0.312 1652 V C 0.058 176.094 176.094 -0.097 0.000 1.061 1652 V CA -0.623 61.602 62.300 -0.126 0.000 0.931 1652 V CB 2.039 33.764 31.823 -0.164 0.000 1.010 1652 V HN 0.698 nan 8.190 nan 0.000 0.433 1653 L N 1.722 122.835 121.223 -0.183 0.000 2.666 1653 L HA 0.402 4.742 4.340 -0.000 0.000 0.184 1653 L C 0.116 177.045 176.870 0.099 0.000 1.092 1653 L CA 0.657 55.469 54.840 -0.046 0.000 0.857 1653 L CB -0.729 41.274 42.059 -0.093 0.000 1.281 1653 L HN 0.833 nan 8.230 nan 0.000 0.489 1654 Y N -1.141 119.068 120.300 -0.150 0.000 3.402 1654 Y HA -0.114 4.436 4.550 -0.000 0.000 0.211 1654 Y C -2.255 173.496 175.900 -0.249 0.000 1.681 1654 Y CA -1.056 56.947 58.100 -0.162 0.000 1.562 1654 Y CB -2.453 35.941 38.460 -0.109 0.000 1.579 1654 Y HN 0.215 nan 8.280 nan 0.000 0.539 1655 P HA 0.183 nan 4.420 nan 0.000 0.274 1655 P C -0.245 176.769 177.300 -0.476 0.000 1.231 1655 P CA -0.072 62.672 63.100 -0.594 0.000 0.790 1655 P CB 0.753 31.562 31.700 -1.485 0.000 0.951 1656 Q N 1.275 120.870 119.800 -0.340 0.000 2.309 1656 Q HA 0.405 4.745 4.340 -0.000 0.000 0.264 1656 Q C 0.148 176.074 176.000 -0.123 0.000 1.008 1656 Q CA -0.881 54.816 55.803 -0.177 0.000 0.853 1656 Q CB 1.486 30.172 28.738 -0.088 0.000 1.314 1656 Q HN 0.456 nan 8.270 nan 0.000 0.448 1657 I N 1.494 122.035 120.570 -0.048 0.000 2.906 1657 I HA -0.139 4.031 4.170 -0.000 0.000 0.301 1657 I C 1.260 177.384 176.117 0.011 0.000 1.221 1657 I CA 1.727 63.038 61.300 0.019 0.000 1.435 1657 I CB -0.139 37.877 38.000 0.025 0.000 1.345 1657 I HN 1.023 nan 8.210 nan 0.000 0.558 1658 G N 4.172 112.992 108.800 0.034 0.000 2.218 1658 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 1658 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 1658 G C 0.090 175.015 174.900 0.043 0.000 0.994 1658 G CA -0.433 44.674 45.100 0.012 0.000 0.637 1658 G HN 0.580 nan 8.290 nan 0.000 0.505 1659 D N 0.844 121.303 120.400 0.098 0.000 2.358 1659 D HA 0.534 5.174 4.640 -0.000 0.000 0.244 1659 D C 0.390 176.812 176.300 0.204 0.000 1.163 1659 D CA 0.383 54.463 54.000 0.133 0.000 0.945 1659 D CB 0.761 41.605 40.800 0.073 0.000 1.152 1659 D HN 0.306 nan 8.370 nan 0.000 0.451 1660 K N 0.697 121.177 120.400 0.134 0.000 2.471 1660 K HA 0.506 4.826 4.320 -0.000 0.000 0.252 1660 K C -1.166 175.488 176.600 0.090 0.000 0.938 1660 K CA -0.790 55.534 56.287 0.061 0.000 0.796 1660 K CB 2.236 34.742 32.500 0.010 0.000 1.161 1660 K HN 0.142 nan 8.250 nan 0.000 0.425 1661 L N 1.616 122.880 121.223 0.068 0.000 2.401 1661 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 1661 L C -1.731 175.167 176.870 0.047 0.000 0.991 1661 L CA -0.287 54.607 54.840 0.090 0.000 0.818 1661 L CB 2.068 44.241 42.059 0.190 0.000 1.321 1661 L HN 0.468 nan 8.230 nan 0.000 0.413 1662 D N 4.832 125.256 120.400 0.040 0.000 2.408 1662 D HA 0.502 5.142 4.640 -0.000 0.000 0.243 1662 D C -0.566 175.745 176.300 0.018 0.000 1.075 1662 D CA 0.275 54.290 54.000 0.024 0.000 0.832 1662 D CB 1.993 42.783 40.800 -0.017 0.000 1.162 1662 D HN 0.444 nan 8.370 nan 0.000 0.515 1663 I N 3.437 124.039 120.570 0.052 0.000 2.321 1663 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 1663 I C -0.001 176.113 176.117 -0.005 0.000 0.998 1663 I CA -0.512 60.824 61.300 0.059 0.000 1.227 1663 I CB 0.851 38.904 38.000 0.089 0.000 1.368 1663 I HN 0.116 nan 8.210 nan 0.000 0.466 1664 I N 5.354 125.868 120.570 -0.094 0.000 2.569 1664 I HA 0.361 4.531 4.170 -0.000 0.000 0.296 1664 I C -0.692 175.403 176.117 -0.036 0.000 1.028 1664 I CA -0.566 60.626 61.300 -0.181 0.000 1.082 1664 I CB 2.308 39.962 38.000 -0.576 0.000 1.264 1664 I HN 0.488 nan 8.210 nan 0.000 0.429 1665 c N 6.368 124.993 118.600 0.043 0.000 2.264 1665 c HA 0.384 4.954 4.570 -0.000 0.000 0.322 1665 c C -2.199 171.999 174.090 0.180 0.000 1.210 1665 c CA -1.378 55.040 56.329 0.149 0.000 1.539 1665 c CB 0.382 42.983 42.510 0.152 0.000 2.167 1665 c HN 0.466 nan 8.230 nan 0.000 0.463 1666 P HA -0.045 nan 4.420 nan 0.000 0.263 1666 P C 0.843 178.308 177.300 0.275 0.000 1.175 1666 P CA 0.499 63.765 63.100 0.276 0.000 0.761 1666 P CB 0.651 32.521 31.700 0.283 0.000 0.794 1667 K N 2.944 123.479 120.400 0.225 0.000 1.965 1667 K HA -0.055 4.265 4.320 -0.000 0.000 0.220 1667 K C -0.033 176.700 176.600 0.221 0.000 1.046 1667 K CA 1.592 57.990 56.287 0.185 0.000 0.974 1667 K CB -0.253 32.310 32.500 0.105 0.000 0.738 1667 K HN 0.295 nan 8.250 nan 0.000 0.444 1668 V N 1.735 121.741 119.914 0.154 0.000 3.405 1668 V HA 0.006 4.126 4.120 -0.000 0.000 0.238 1668 V C -2.268 173.876 176.094 0.083 0.000 1.592 1668 V CA -0.678 61.704 62.300 0.137 0.000 0.936 1668 V CB 0.819 32.707 31.823 0.109 0.000 1.085 1668 V HN 0.554 nan 8.190 nan 0.000 0.498 1669 D N 4.200 124.645 120.400 0.075 0.000 2.346 1669 D HA 0.286 4.926 4.640 -0.000 0.000 0.260 1669 D C 1.144 177.469 176.300 0.042 0.000 1.252 1669 D CA 0.852 54.882 54.000 0.050 0.000 0.895 1669 D CB 1.589 42.412 40.800 0.040 0.000 1.097 1669 D HN 0.522 nan 8.370 nan 0.000 0.489 1670 S N 3.474 119.195 115.700 0.034 0.000 2.727 1670 S HA -0.044 4.426 4.470 -0.000 0.000 0.226 1670 S C 0.703 175.317 174.600 0.024 0.000 0.963 1670 S CA 0.110 58.327 58.200 0.029 0.000 0.950 1670 S CB -0.121 63.092 63.200 0.023 0.000 0.779 1670 S HN 0.364 nan 8.310 nan 0.000 0.532 1671 K N 2.110 122.524 120.400 0.023 0.000 2.244 1671 K HA 0.422 4.742 4.320 -0.000 0.000 0.260 1671 K C -0.037 176.574 176.600 0.019 0.000 0.951 1671 K CA 0.280 56.578 56.287 0.018 0.000 0.826 1671 K CB 1.006 33.514 32.500 0.014 0.000 1.108 1671 K HN 0.169 nan 8.250 nan 0.000 0.433 1672 T N 0.047 114.611 114.554 0.017 0.000 0.555 1672 T HA -0.192 4.158 4.350 -0.000 0.000 0.773 1672 T C 0.994 175.706 174.700 0.021 0.000 0.992 1672 T CA 0.526 62.636 62.100 0.017 0.000 4.073 1672 T CB -1.162 67.715 68.868 0.016 0.000 2.304 1672 T HN 0.560 nan 8.240 nan 0.000 0.398 1673 V N -0.462 119.465 119.914 0.022 0.000 3.573 1673 V HA 0.438 4.558 4.120 -0.000 0.000 0.270 1673 V C 1.619 177.733 176.094 0.033 0.000 1.221 1673 V CA 1.179 63.494 62.300 0.026 0.000 1.163 1673 V CB -1.269 30.568 31.823 0.024 0.000 0.847 1673 V HN 1.641 nan 8.190 nan 0.000 0.468 1674 G N 2.115 110.934 108.800 0.033 0.000 2.578 1674 G HA2 0.038 3.998 3.960 -0.000 0.000 0.287 1674 G HA3 0.038 3.998 3.960 -0.000 0.000 0.287 1674 G C 0.088 175.021 174.900 0.054 0.000 0.568 1674 G CA 0.389 45.513 45.100 0.040 0.000 1.150 1674 G HN 0.517 nan 8.290 nan 0.000 0.251 1675 Q N 0.444 120.279 119.800 0.058 0.000 2.306 1675 Q HA 0.328 4.668 4.340 -0.000 0.000 0.269 1675 Q C -0.485 175.566 176.000 0.085 0.000 1.053 1675 Q CA -1.070 54.783 55.803 0.083 0.000 0.879 1675 Q CB 1.596 30.387 28.738 0.089 0.000 1.344 1675 Q HN 0.601 nan 8.270 nan 0.000 0.464 1676 Y N 0.818 121.084 120.300 -0.057 0.000 2.359 1676 Y HA 0.071 4.621 4.550 -0.000 0.000 0.330 1676 Y C -0.231 175.545 175.900 -0.208 0.000 1.143 1676 Y CA 0.218 58.212 58.100 -0.178 0.000 1.318 1676 Y CB 0.740 38.981 38.460 -0.364 0.000 1.234 1676 Y HN 0.421 nan 8.280 nan 0.000 0.522 1677 E N 6.484 126.281 120.200 -0.671 0.000 2.035 1677 E HA 0.099 4.449 4.350 -0.000 0.000 0.271 1677 E C -1.366 174.692 176.600 -0.902 0.000 0.953 1677 E CA -0.487 55.575 56.400 -0.562 0.000 0.777 1677 E CB 0.369 29.899 29.700 -0.282 0.000 1.104 1677 E HN 0.540 nan 8.360 nan 0.000 0.408 1678 Y N 2.019 121.990 120.300 -0.547 0.000 2.511 1678 Y HA 0.142 4.692 4.550 0.000 0.000 0.332 1678 Y C -0.020 175.556 175.900 -0.540 0.000 1.177 1678 Y CA 0.429 58.336 58.100 -0.321 0.000 1.422 1678 Y CB 0.278 38.716 38.460 -0.038 0.000 1.271 1678 Y HN 0.413 nan 8.280 nan 0.000 0.550 1679 Y N -0.021 120.364 120.300 0.141 0.000 2.670 1679 Y HA 0.446 4.996 4.550 -0.000 0.000 0.334 1679 Y C -0.605 175.302 175.900 0.011 0.000 1.185 1679 Y CA -1.628 56.521 58.100 0.083 0.000 1.053 1679 Y CB 2.228 40.716 38.460 0.046 0.000 1.298 1679 Y HN 0.339 nan 8.280 nan 0.000 0.459 1680 K N 1.723 122.222 120.400 0.165 0.000 2.764 1680 K HA 0.512 4.832 4.320 -0.000 0.000 0.239 1680 K C -2.156 174.341 176.600 -0.171 0.000 1.048 1680 K CA -0.272 55.992 56.287 -0.038 0.000 1.057 1680 K CB 0.987 33.529 32.500 0.070 0.000 1.251 1680 K HN 0.459 nan 8.250 nan 0.000 0.524 1681 V N 4.615 124.267 119.914 -0.436 0.000 2.530 1681 V HA 0.308 4.428 4.120 -0.000 0.000 0.282 1681 V C -0.509 175.269 176.094 -0.527 0.000 1.048 1681 V CA 0.002 61.973 62.300 -0.549 0.000 0.997 1681 V CB 0.040 31.313 31.823 -0.916 0.000 0.987 1681 V HN 0.501 nan 8.190 nan 0.000 0.477 1682 Y N 2.754 122.919 120.300 -0.225 0.000 2.605 1682 Y HA 0.613 5.163 4.550 0.000 0.000 0.343 1682 Y C 0.091 175.929 175.900 -0.103 0.000 1.036 1682 Y CA -1.180 56.832 58.100 -0.147 0.000 1.065 1682 Y CB 2.016 40.428 38.460 -0.080 0.000 1.288 1682 Y HN 0.560 nan 8.280 nan 0.000 0.481 1683 M N 4.077 123.735 119.600 0.098 0.000 2.047 1683 M HA 0.627 5.107 4.480 -0.000 0.000 0.342 1683 M C -1.431 174.946 176.300 0.128 0.000 1.058 1683 M CA -0.619 54.739 55.300 0.096 0.000 0.991 1683 M CB 0.136 32.755 32.600 0.031 0.000 1.474 1683 M HN 0.604 nan 8.290 nan 0.000 0.419 1684 V N 1.069 121.072 119.914 0.148 0.000 3.302 1684 V HA 0.619 4.739 4.120 -0.000 0.000 0.304 1684 V C -0.200 175.949 176.094 0.091 0.000 1.209 1684 V CA -0.867 61.487 62.300 0.090 0.000 1.032 1684 V CB 1.370 33.211 31.823 0.030 0.000 1.219 1684 V HN 0.716 nan 8.190 nan 0.000 0.469 1685 D N 0.067 120.462 120.400 -0.009 0.000 2.345 1685 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 1685 D C 0.934 177.053 176.300 -0.301 0.000 1.108 1685 D CA 0.051 54.001 54.000 -0.082 0.000 0.894 1685 D CB 1.790 42.543 40.800 -0.078 0.000 1.203 1685 D HN 0.792 nan 8.370 nan 0.000 0.430 1686 K N 2.828 122.891 120.400 -0.562 0.000 2.089 1686 K HA -0.275 4.045 4.320 -0.000 0.000 0.210 1686 K C 1.238 177.521 176.600 -0.529 0.000 1.048 1686 K CA 1.953 57.557 56.287 -1.138 0.000 0.926 1686 K CB -0.023 32.001 32.500 -0.793 0.000 0.714 1686 K HN 0.381 nan 8.250 nan 0.000 0.448 1687 D N 0.153 120.377 120.400 -0.294 0.000 2.123 1687 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 1687 D C 1.901 178.111 176.300 -0.151 0.000 0.992 1687 D CA 1.607 55.502 54.000 -0.174 0.000 0.833 1687 D CB 0.062 40.792 40.800 -0.116 0.000 0.954 1687 D HN 0.417 nan 8.370 nan 0.000 0.455 1688 Q N -0.354 119.354 119.800 -0.152 0.000 2.083 1688 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 1688 Q C 2.319 178.265 176.000 -0.091 0.000 0.969 1688 Q CA 1.253 56.993 55.803 -0.105 0.000 0.838 1688 Q CB -0.180 28.509 28.738 -0.083 0.000 0.900 1688 Q HN 0.365 nan 8.270 nan 0.000 0.436 1689 A N 1.405 124.147 122.820 -0.130 0.000 2.015 1689 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 1689 A C 1.443 179.001 177.584 -0.043 0.000 1.163 1689 A CA 1.601 53.607 52.037 -0.051 0.000 0.646 1689 A CB -0.219 18.771 19.000 -0.017 0.000 0.806 1689 A HN 0.215 nan 8.150 nan 0.000 0.448 1690 D N -0.296 120.044 120.400 -0.100 0.000 2.137 1690 D HA -0.055 4.585 4.640 -0.000 0.000 0.202 1690 D C 1.917 178.195 176.300 -0.036 0.000 0.970 1690 D CA 0.922 54.887 54.000 -0.058 0.000 0.837 1690 D CB -0.313 40.437 40.800 -0.083 0.000 0.981 1690 D HN 0.418 nan 8.370 nan 0.000 0.475 1691 R N -0.235 120.236 120.500 -0.048 0.000 2.313 1691 R HA 0.121 4.461 4.340 -0.000 0.000 0.199 1691 R C 0.289 176.575 176.300 -0.023 0.000 0.958 1691 R CA -0.057 56.022 56.100 -0.034 0.000 1.047 1691 R CB -0.308 29.967 30.300 -0.043 0.000 0.955 1691 R HN 0.012 nan 8.270 nan 0.000 0.481 1692 c N 1.725 120.316 118.600 -0.016 0.000 3.349 1692 c HA -0.153 4.417 4.570 -0.000 0.000 0.275 1692 c C 0.429 174.512 174.090 -0.012 0.000 1.322 1692 c CA 0.929 57.260 56.329 0.003 0.000 2.261 1692 c CB -2.226 40.294 42.510 0.016 0.000 1.446 1692 c HN 0.502 nan 8.230 nan 0.000 0.533 1693 T N 0.057 114.591 114.554 -0.033 0.000 3.032 1693 T HA 0.624 4.974 4.350 -0.000 0.000 0.312 1693 T C 0.532 175.176 174.700 -0.092 0.000 1.078 1693 T CA -0.326 61.741 62.100 -0.055 0.000 1.028 1693 T CB 0.792 69.629 68.868 -0.053 0.000 1.091 1693 T HN 0.663 nan 8.240 nan 0.000 0.457 1694 I N 0.916 121.398 120.570 -0.146 0.000 3.928 1694 I HA 0.483 4.653 4.170 -0.000 0.000 0.335 1694 I C 0.385 176.362 176.117 -0.233 0.000 1.325 1694 I CA -0.670 60.475 61.300 -0.257 0.000 1.107 1694 I CB -0.038 37.659 38.000 -0.506 0.000 1.014 1694 I HN 0.318 nan 8.210 nan 0.000 0.400 1695 K N 3.854 124.166 120.400 -0.147 0.000 2.419 1695 K HA 0.175 4.495 4.320 -0.000 0.000 0.282 1695 K C -0.386 176.157 176.600 -0.095 0.000 1.056 1695 K CA 0.285 56.506 56.287 -0.111 0.000 1.035 1695 K CB 0.240 32.695 32.500 -0.075 0.000 0.921 1695 K HN 0.308 nan 8.250 nan 0.000 0.472 1696 K N 1.897 122.244 120.400 -0.089 0.000 2.217 1696 K HA -0.156 4.164 4.320 -0.000 0.000 0.777 1696 K C -0.970 175.593 176.600 -0.063 0.000 2.546 1696 K CA 0.022 56.272 56.287 -0.062 0.000 1.648 1696 K CB -0.315 32.157 32.500 -0.046 0.000 2.776 1696 K HN 0.732 nan 8.250 nan 0.000 0.158 1697 E N 1.087 121.265 120.200 -0.036 0.000 2.401 1697 E HA -0.254 4.096 4.350 -0.000 0.000 0.272 1697 E C -0.899 175.687 176.600 -0.023 0.000 1.895 1697 E CA 1.092 57.478 56.400 -0.022 0.000 0.997 1697 E CB -0.846 28.841 29.700 -0.022 0.000 0.834 1697 E HN 0.470 nan 8.360 nan 0.000 0.334 1698 N N 1.232 119.936 118.700 0.006 0.000 2.277 1698 N HA 0.409 5.149 4.740 -0.000 0.000 0.286 1698 N C -1.003 174.560 175.510 0.088 0.000 1.140 1698 N CA -0.483 52.599 53.050 0.054 0.000 0.799 1698 N CB 2.109 40.635 38.487 0.065 0.000 1.596 1698 N HN 0.071 nan 8.380 nan 0.000 0.473 1699 T N 2.069 116.696 114.554 0.122 0.000 3.038 1699 T HA 0.381 4.731 4.350 -0.000 0.000 0.344 1699 T C -2.701 172.012 174.700 0.023 0.000 1.054 1699 T CA -0.878 61.251 62.100 0.048 0.000 1.092 1699 T CB 1.731 70.598 68.868 -0.002 0.000 1.031 1699 T HN 0.166 nan 8.240 nan 0.000 0.482 1700 P HA 0.302 nan 4.420 nan 0.000 0.269 1700 P C 0.174 177.288 177.300 -0.309 0.000 1.209 1700 P CA -0.243 62.689 63.100 -0.279 0.000 0.776 1700 P CB 0.962 32.520 31.700 -0.237 0.000 0.876 1701 L N 0.824 121.786 121.223 -0.435 0.000 2.638 1701 L HA 0.321 4.661 4.340 -0.000 0.000 0.195 1701 L C 0.304 177.059 176.870 -0.191 0.000 1.065 1701 L CA 0.269 54.825 54.840 -0.473 0.000 0.859 1701 L CB 0.057 41.726 42.059 -0.650 0.000 1.269 1701 L HN 0.212 nan 8.230 nan 0.000 0.484 1702 L N 0.391 121.438 121.223 -0.294 0.000 2.401 1702 L HA 0.406 4.746 4.340 -0.000 0.000 0.266 1702 L C -0.808 175.941 176.870 -0.201 0.000 0.991 1702 L CA -0.366 54.365 54.840 -0.182 0.000 0.818 1702 L CB 2.224 44.166 42.059 -0.196 0.000 1.321 1702 L HN 0.037 nan 8.230 nan 0.000 0.413 1703 N N 1.903 120.551 118.700 -0.087 0.000 2.976 1703 N HA 0.162 4.902 4.740 -0.000 0.000 0.255 1703 N C -0.917 174.628 175.510 0.059 0.000 1.312 1703 N CA -0.460 52.569 53.050 -0.036 0.000 0.897 1703 N CB 0.781 39.252 38.487 -0.027 0.000 1.184 1703 N HN 0.581 nan 8.380 nan 0.000 0.497 1704 c N 2.227 120.886 118.600 0.099 0.000 2.612 1704 c HA 0.375 4.945 4.570 -0.000 0.000 0.403 1704 c C 1.453 175.768 174.090 0.375 0.000 1.056 1704 c CA -0.401 56.061 56.329 0.222 0.000 1.256 1704 c CB -1.999 40.623 42.510 0.187 0.000 1.741 1704 c HN 0.646 nan 8.230 nan 0.000 0.542 1705 A N 2.116 125.119 122.820 0.306 0.000 2.624 1705 A HA 0.316 4.636 4.320 -0.000 0.000 0.287 1705 A C 0.653 178.257 177.584 0.033 0.000 1.087 1705 A CA -0.101 52.137 52.037 0.335 0.000 0.964 1705 A CB 0.113 19.290 19.000 0.295 0.000 1.231 1705 A HN 0.555 nan 8.150 nan 0.000 0.551 1706 R N 0.987 121.405 120.500 -0.136 0.000 2.664 1706 R HA 0.259 4.599 4.340 -0.000 0.000 0.281 1706 R C -2.247 173.693 176.300 -0.600 0.000 1.383 1706 R CA -2.200 53.741 56.100 -0.266 0.000 1.563 1706 R CB 0.580 30.822 30.300 -0.096 0.000 1.131 1706 R HN 0.249 nan 8.270 nan 0.000 0.599 1707 P HA -0.186 nan 4.420 nan 0.000 0.219 1707 P C 0.263 177.305 177.300 -0.430 0.000 1.144 1707 P CA 1.247 63.595 63.100 -1.253 0.000 0.806 1707 P CB 0.307 31.474 31.700 -0.888 0.000 0.771 1708 D N -0.539 119.696 120.400 -0.276 0.000 2.349 1708 D HA -0.048 4.592 4.640 -0.000 0.000 0.224 1708 D C 0.608 176.865 176.300 -0.073 0.000 1.029 1708 D CA 0.268 54.192 54.000 -0.126 0.000 0.879 1708 D CB 0.071 40.817 40.800 -0.091 0.000 0.906 1708 D HN 0.438 nan 8.370 nan 0.000 0.528 1709 Q N -0.535 119.223 119.800 -0.071 0.000 2.686 1709 Q HA 0.209 4.549 4.340 -0.000 0.000 0.266 1709 Q C -1.913 174.111 176.000 0.039 0.000 0.965 1709 Q CA -0.937 54.863 55.803 -0.006 0.000 0.894 1709 Q CB 0.308 29.038 28.738 -0.014 0.000 1.583 1709 Q HN -0.328 nan 8.270 nan 0.000 0.405 1710 D N 0.983 121.421 120.400 0.062 0.000 2.506 1710 D HA 0.249 4.889 4.640 -0.000 0.000 0.234 1710 D C -0.662 175.671 176.300 0.054 0.000 1.143 1710 D CA 0.399 54.446 54.000 0.078 0.000 0.871 1710 D CB 1.080 41.915 40.800 0.058 0.000 1.190 1710 D HN 0.318 nan 8.370 nan 0.000 0.459 1711 V N 3.229 123.184 119.914 0.067 0.000 2.531 1711 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 1711 V C 0.276 176.383 176.094 0.022 0.000 1.034 1711 V CA -0.615 61.712 62.300 0.047 0.000 0.865 1711 V CB 1.790 33.660 31.823 0.079 0.000 0.995 1711 V HN 0.419 nan 8.190 nan 0.000 0.424 1712 K N 3.416 123.821 120.400 0.008 0.000 2.283 1712 K HA 0.745 5.065 4.320 -0.000 0.000 0.257 1712 K C -1.714 174.927 176.600 0.069 0.000 1.066 1712 K CA -0.842 55.453 56.287 0.013 0.000 0.891 1712 K CB 2.818 35.301 32.500 -0.029 0.000 1.438 1712 K HN 0.445 nan 8.250 nan 0.000 0.464 1713 F N 0.667 120.570 119.950 -0.079 0.000 2.651 1713 F HA 0.214 4.741 4.527 -0.000 0.000 0.329 1713 F C -1.336 174.417 175.800 -0.079 0.000 1.186 1713 F CA -0.332 57.620 58.000 -0.079 0.000 1.046 1713 F CB 1.956 40.901 39.000 -0.091 0.000 1.296 1713 F HN 0.296 nan 8.300 nan 0.000 0.497 1714 T N 7.245 121.670 114.554 -0.214 0.000 2.762 1714 T HA 0.487 4.837 4.350 -0.000 0.000 0.303 1714 T C 0.206 174.873 174.700 -0.055 0.000 0.977 1714 T CA -0.197 61.845 62.100 -0.097 0.000 0.961 1714 T CB 0.181 68.960 68.868 -0.147 0.000 0.944 1714 T HN 0.334 nan 8.240 nan 0.000 0.481 1715 I N 3.259 123.844 120.570 0.026 0.000 2.428 1715 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 1715 I C 0.415 176.316 176.117 -0.360 0.000 1.019 1715 I CA -0.668 60.552 61.300 -0.134 0.000 1.351 1715 I CB 1.002 38.777 38.000 -0.375 0.000 1.412 1715 I HN 0.268 nan 8.210 nan 0.000 0.513 1716 K N 7.082 127.263 120.400 -0.365 0.000 2.575 1716 K HA 0.359 4.679 4.320 -0.000 0.000 0.236 1716 K C -1.234 175.150 176.600 -0.359 0.000 0.976 1716 K CA -0.427 55.686 56.287 -0.290 0.000 0.985 1716 K CB 0.153 32.582 32.500 -0.118 0.000 1.198 1716 K HN 0.228 nan 8.250 nan 0.000 0.464 1717 F N 4.640 124.445 119.950 -0.243 0.000 2.516 1717 F HA 0.130 4.657 4.527 -0.000 0.000 0.351 1717 F C 0.817 176.557 175.800 -0.099 0.000 1.208 1717 F CA 0.318 58.142 58.000 -0.292 0.000 1.073 1717 F CB 0.110 38.861 39.000 -0.415 0.000 1.203 1717 F HN 0.415 nan 8.300 nan 0.000 0.602 1718 Q N 1.180 121.035 119.800 0.092 0.000 2.423 1718 Q HA 0.455 4.795 4.340 -0.000 0.000 0.278 1718 Q C -0.180 175.801 176.000 -0.031 0.000 1.097 1718 Q CA -0.938 54.827 55.803 -0.063 0.000 0.809 1718 Q CB 2.136 30.795 28.738 -0.132 0.000 1.391 1718 Q HN 0.539 nan 8.270 nan 0.000 0.428 1719 E N 0.644 120.728 120.200 -0.192 0.000 2.102 1719 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 1719 E C -0.417 176.260 176.600 0.129 0.000 0.971 1719 E CA 0.700 57.114 56.400 0.023 0.000 0.821 1719 E CB 0.204 29.997 29.700 0.153 0.000 0.777 1719 E HN 0.542 nan 8.360 nan 0.000 0.460 1720 F N 0.241 120.227 119.950 0.060 0.000 2.403 1720 F HA 0.496 5.023 4.527 -0.000 0.000 0.355 1720 F C -0.167 175.654 175.800 0.035 0.000 1.119 1720 F CA -1.579 56.446 58.000 0.041 0.000 1.007 1720 F CB 1.260 40.278 39.000 0.031 0.000 1.194 1720 F HN -0.331 nan 8.300 nan 0.000 0.443 1721 S N 4.544 120.324 115.700 0.133 0.000 2.475 1721 S HA 0.401 4.871 4.470 -0.000 0.000 0.281 1721 S C -0.997 173.652 174.600 0.082 0.000 1.198 1721 S CA -1.261 56.982 58.200 0.072 0.000 1.063 1721 S CB 0.807 64.038 63.200 0.052 0.000 0.972 1721 S HN 0.629 nan 8.310 nan 0.000 0.486 1722 P HA 0.006 nan 4.420 nan 0.000 0.236 1722 P C -0.138 177.172 177.300 0.017 0.000 1.177 1722 P CA 0.167 63.295 63.100 0.047 0.000 0.773 1722 P CB -0.001 31.726 31.700 0.045 0.000 0.878 1723 N N 1.403 120.117 118.700 0.023 0.000 2.437 1723 N HA 0.107 4.847 4.740 -0.000 0.000 0.243 1723 N C -0.305 175.219 175.510 0.024 0.000 1.041 1723 N CA -0.349 52.715 53.050 0.024 0.000 0.940 1723 N CB 0.186 38.699 38.487 0.042 0.000 1.133 1723 N HN 0.081 nan 8.380 nan 0.000 0.506 1724 L N 4.312 125.504 121.223 -0.051 0.000 2.483 1724 L HA -0.002 4.338 4.340 -0.000 0.000 0.276 1724 L C 0.014 176.909 176.870 0.042 0.000 1.213 1724 L CA -0.142 54.618 54.840 -0.133 0.000 0.843 1724 L CB 0.082 41.905 42.059 -0.393 0.000 1.107 1724 L HN 0.702 nan 8.230 nan 0.000 0.487 1725 W N 2.534 123.840 121.300 0.009 0.000 4.301 1725 W HA -0.149 4.511 4.660 -0.000 0.000 0.360 1725 W C 0.364 176.891 176.519 0.013 0.000 1.371 1725 W CA 0.639 57.990 57.345 0.010 0.000 0.781 1725 W CB -2.363 27.102 29.460 0.009 0.000 2.488 1725 W HN 0.735 nan 8.180 nan 0.000 1.350 1726 G N -0.649 108.268 108.800 0.196 0.000 3.016 1726 G HA2 0.834 4.794 3.960 -0.000 0.000 0.270 1726 G HA3 0.834 4.794 3.960 -0.000 0.000 0.270 1726 G C -0.756 174.193 174.900 0.081 0.000 1.352 1726 G CA -1.192 43.983 45.100 0.126 0.000 1.060 1726 G HN 0.027 nan 8.290 nan 0.000 0.538 1727 L N -0.056 121.201 121.223 0.056 0.000 2.334 1727 L HA 0.555 4.895 4.340 -0.000 0.000 0.276 1727 L C -0.522 176.304 176.870 -0.074 0.000 1.014 1727 L CA -0.588 54.221 54.840 -0.050 0.000 0.815 1727 L CB 2.099 44.138 42.059 -0.034 0.000 1.268 1727 L HN 0.498 nan 8.230 nan 0.000 0.428 1728 E N 2.628 122.696 120.200 -0.219 0.000 2.241 1728 E HA 0.423 4.773 4.350 -0.000 0.000 0.263 1728 E C -1.666 174.761 176.600 -0.289 0.000 0.882 1728 E CA -0.480 55.854 56.400 -0.109 0.000 0.769 1728 E CB 2.171 31.866 29.700 -0.008 0.000 1.185 1728 E HN 0.228 nan 8.360 nan 0.000 0.415 1729 F N 1.868 121.746 119.950 -0.120 0.000 2.411 1729 F HA 0.257 4.784 4.527 0.000 0.000 0.352 1729 F C 0.406 176.251 175.800 0.075 0.000 1.123 1729 F CA -0.877 57.009 58.000 -0.190 0.000 1.044 1729 F CB 1.448 40.290 39.000 -0.262 0.000 1.135 1729 F HN 0.274 nan 8.300 nan 0.000 0.461 1730 Q N 4.923 124.951 119.800 0.380 0.000 2.296 1730 Q HA 0.228 4.568 4.340 -0.000 0.000 0.257 1730 Q C -0.371 175.816 176.000 0.311 0.000 0.942 1730 Q CA -0.794 55.187 55.803 0.297 0.000 0.939 1730 Q CB 0.801 29.680 28.738 0.235 0.000 1.198 1730 Q HN 0.602 nan 8.270 nan 0.000 0.429 1731 K N 3.636 124.169 120.400 0.221 0.000 2.611 1731 K HA -0.191 4.129 4.320 -0.000 0.000 0.280 1731 K C -0.376 176.310 176.600 0.145 0.000 0.964 1731 K CA 0.632 57.020 56.287 0.167 0.000 1.029 1731 K CB 0.164 32.732 32.500 0.115 0.000 0.862 1731 K HN 0.808 nan 8.250 nan 0.000 0.501 1732 N N 0.690 119.459 118.700 0.115 0.000 2.818 1732 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 1732 N C -1.353 174.194 175.510 0.062 0.000 1.108 1732 N CA 1.260 54.357 53.050 0.079 0.000 0.745 1732 N CB -0.618 37.909 38.487 0.066 0.000 1.104 1732 N HN 0.683 nan 8.380 nan 0.000 0.557 1733 K N 0.374 120.824 120.400 0.084 0.000 2.426 1733 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 1733 K C -1.176 175.327 176.600 -0.161 0.000 0.941 1733 K CA -0.826 55.433 56.287 -0.047 0.000 0.808 1733 K CB 1.542 33.994 32.500 -0.080 0.000 1.265 1733 K HN -0.139 nan 8.250 nan 0.000 0.432 1734 D N 1.269 121.491 120.400 -0.297 0.000 2.210 1734 D HA 0.280 4.920 4.640 -0.000 0.000 0.249 1734 D C -0.977 174.934 176.300 -0.649 0.000 1.078 1734 D CA 0.113 53.883 54.000 -0.385 0.000 0.875 1734 D CB 0.615 41.220 40.800 -0.326 0.000 1.175 1734 D HN 0.254 nan 8.370 nan 0.000 0.440 1735 Y N 0.989 121.131 120.300 -0.263 0.000 2.391 1735 Y HA 0.389 4.939 4.550 -0.000 0.000 0.341 1735 Y C -0.579 175.152 175.900 -0.281 0.000 0.965 1735 Y CA -1.022 57.045 58.100 -0.055 0.000 1.067 1735 Y CB 1.176 39.785 38.460 0.249 0.000 1.199 1735 Y HN 0.227 nan 8.280 nan 0.000 0.450 1736 Y N 2.806 123.228 120.300 0.204 0.000 2.446 1736 Y HA 0.741 5.291 4.550 0.000 0.000 0.338 1736 Y C -0.353 175.644 175.900 0.161 0.000 1.055 1736 Y CA -1.617 56.576 58.100 0.154 0.000 1.101 1736 Y CB 1.496 40.011 38.460 0.091 0.000 1.221 1736 Y HN 0.356 nan 8.280 nan 0.000 0.460 1737 I N 4.617 125.367 120.570 0.299 0.000 2.534 1737 I HA 0.507 4.677 4.170 -0.000 0.000 0.288 1737 I C -0.646 175.642 176.117 0.285 0.000 1.077 1737 I CA -0.659 60.776 61.300 0.226 0.000 1.051 1737 I CB 1.560 39.669 38.000 0.182 0.000 1.234 1737 I HN 0.611 nan 8.210 nan 0.000 0.425 1738 I N 1.640 122.340 120.570 0.216 0.000 3.466 1738 I HA 0.785 4.955 4.170 -0.000 0.000 0.311 1738 I C -0.759 175.474 176.117 0.194 0.000 1.155 1738 I CA -0.800 60.663 61.300 0.272 0.000 0.959 1738 I CB 2.428 40.543 38.000 0.191 0.000 1.332 1738 I HN 0.462 nan 8.210 nan 0.000 0.483 1739 S N 0.269 116.130 115.700 0.267 0.000 2.614 1739 S HA 0.284 4.754 4.470 -0.000 0.000 0.259 1739 S C 0.162 174.909 174.600 0.245 0.000 1.118 1739 S CA 0.041 58.389 58.200 0.247 0.000 1.065 1739 S CB 0.788 64.142 63.200 0.258 0.000 1.121 1739 S HN 0.952 nan 8.310 nan 0.000 0.458 1740 T N 1.100 115.763 114.554 0.180 0.000 3.148 1740 T HA 0.205 4.555 4.350 -0.000 0.000 0.253 1740 T C 0.926 175.716 174.700 0.151 0.000 1.134 1740 T CA 0.048 62.224 62.100 0.127 0.000 1.051 1740 T CB -0.149 68.749 68.868 0.051 0.000 0.959 1740 T HN 0.415 nan 8.240 nan 0.000 0.525 1741 S N 2.775 118.613 115.700 0.229 0.000 2.598 1741 S HA 0.133 4.603 4.470 -0.000 0.000 0.256 1741 S C 1.333 176.056 174.600 0.204 0.000 1.350 1741 S CA -0.063 58.267 58.200 0.216 0.000 0.984 1741 S CB 0.222 63.600 63.200 0.296 0.000 0.930 1741 S HN 0.851 nan 8.310 nan 0.000 0.577 1742 N N -0.793 117.975 118.700 0.113 0.000 2.171 1742 N HA 0.287 5.027 4.740 -0.000 0.000 0.212 1742 N C 0.745 176.268 175.510 0.022 0.000 1.184 1742 N CA 0.117 53.219 53.050 0.087 0.000 0.888 1742 N CB 0.724 39.238 38.487 0.044 0.000 1.038 1742 N HN 0.800 nan 8.380 nan 0.000 0.517 1743 G N 0.604 109.315 108.800 -0.148 0.000 2.163 1743 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.213 1743 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.213 1743 G C -0.124 174.666 174.900 -0.184 0.000 0.991 1743 G CA 0.152 44.996 45.100 -0.426 0.000 0.653 1743 G HN 0.767 nan 8.290 nan 0.000 0.518 1744 S N -1.070 114.592 115.700 -0.063 0.000 2.671 1744 S HA 0.830 5.300 4.470 -0.000 0.000 0.277 1744 S C 0.077 174.597 174.600 -0.133 0.000 1.165 1744 S CA -0.996 57.206 58.200 0.003 0.000 0.822 1744 S CB 1.995 65.184 63.200 -0.019 0.000 1.150 1744 S HN 0.604 nan 8.310 nan 0.000 0.479 1745 L N 0.956 121.955 121.223 -0.373 0.000 2.470 1745 L HA 0.361 4.701 4.340 -0.000 0.000 0.243 1745 L C 1.417 178.188 176.870 -0.166 0.000 1.227 1745 L CA 0.262 54.883 54.840 -0.364 0.000 0.824 1745 L CB -0.251 41.523 42.059 -0.475 0.000 1.175 1745 L HN 1.156 nan 8.230 nan 0.000 0.503 1746 E N -0.298 119.831 120.200 -0.118 0.000 3.146 1746 E HA -0.246 4.104 4.350 -0.000 0.000 0.277 1746 E C 0.497 177.071 176.600 -0.044 0.000 1.003 1746 E CA 1.158 57.518 56.400 -0.067 0.000 0.861 1746 E CB -1.189 28.473 29.700 -0.065 0.000 1.436 1746 E HN 0.892 nan 8.360 nan 0.000 0.455 1747 G N -1.946 106.828 108.800 -0.042 0.000 2.529 1747 G HA2 0.030 3.990 3.960 -0.000 0.000 0.174 1747 G HA3 0.030 3.990 3.960 -0.000 0.000 0.174 1747 G C 0.850 175.760 174.900 0.017 0.000 1.373 1747 G CA 0.185 45.280 45.100 -0.010 0.000 0.820 1747 G HN 0.205 nan 8.290 nan 0.000 0.962 1748 L N 1.305 122.529 121.223 0.001 0.000 2.043 1748 L HA 0.061 4.401 4.340 -0.000 0.000 0.212 1748 L C 1.099 178.019 176.870 0.083 0.000 1.075 1748 L CA 2.066 56.936 54.840 0.050 0.000 0.752 1748 L CB 0.012 42.087 42.059 0.027 0.000 0.891 1748 L HN 0.058 nan 8.230 nan 0.000 0.432 1749 D N -1.002 119.430 120.400 0.053 0.000 2.342 1749 D HA 0.068 4.708 4.640 -0.000 0.000 0.221 1749 D C 0.006 176.335 176.300 0.048 0.000 1.101 1749 D CA -0.088 53.951 54.000 0.065 0.000 0.837 1749 D CB -0.268 40.557 40.800 0.043 0.000 0.938 1749 D HN 0.366 nan 8.370 nan 0.000 0.508 1750 N N 0.916 119.643 118.700 0.045 0.000 2.441 1750 N HA 0.015 4.755 4.740 -0.000 0.000 0.251 1750 N C 0.888 176.409 175.510 0.018 0.000 1.242 1750 N CA 0.450 53.517 53.050 0.028 0.000 0.898 1750 N CB 0.621 39.128 38.487 0.034 0.000 1.100 1750 N HN 0.069 nan 8.380 nan 0.000 0.443 1751 Q N -0.022 119.771 119.800 -0.012 0.000 2.159 1751 Q HA 0.129 4.469 4.340 -0.000 0.000 0.217 1751 Q C -0.790 175.182 176.000 -0.048 0.000 0.818 1751 Q CA -0.081 55.691 55.803 -0.051 0.000 1.008 1751 Q CB 0.352 29.044 28.738 -0.076 0.000 1.148 1751 Q HN 0.638 nan 8.270 nan 0.000 0.491 1752 E N -1.652 118.538 120.200 -0.017 0.000 2.390 1752 E HA 0.601 4.951 4.350 -0.000 0.000 0.280 1752 E C 0.328 176.933 176.600 0.008 0.000 0.992 1752 E CA -0.307 56.086 56.400 -0.012 0.000 0.790 1752 E CB 0.343 30.031 29.700 -0.019 0.000 1.248 1752 E HN 0.056 nan 8.360 nan 0.000 0.447 1753 G N 1.425 110.231 108.800 0.011 0.000 2.675 1753 G HA2 0.085 4.045 3.960 -0.000 0.000 0.312 1753 G HA3 0.085 4.045 3.960 -0.000 0.000 0.312 1753 G C 1.008 175.931 174.900 0.039 0.000 1.186 1753 G CA 1.644 46.756 45.100 0.020 0.000 0.965 1753 G HN 2.077 nan 8.290 nan 0.000 0.548 1754 G N -1.937 106.889 108.800 0.043 0.000 2.682 1754 G HA2 0.049 4.009 3.960 -0.000 0.000 0.256 1754 G HA3 0.049 4.009 3.960 -0.000 0.000 0.256 1754 G C 1.366 176.309 174.900 0.071 0.000 1.333 1754 G CA 2.000 47.141 45.100 0.069 0.000 0.904 1754 G HN 2.213 nan 8.290 nan 0.000 0.569 1755 V N 0.224 120.203 119.914 0.109 0.000 2.794 1755 V HA -0.213 3.907 4.120 -0.000 0.000 0.260 1755 V C 2.933 179.033 176.094 0.010 0.000 1.103 1755 V CA 3.348 65.691 62.300 0.072 0.000 1.125 1755 V CB -1.126 30.789 31.823 0.153 0.000 0.702 1755 V HN 1.322 nan 8.190 nan 0.000 0.494 1756 c N 1.004 119.636 118.600 0.054 0.000 2.413 1756 c HA -0.217 4.353 4.570 -0.000 0.000 0.277 1756 c C 2.794 176.891 174.090 0.012 0.000 1.228 1756 c CA 2.012 58.366 56.329 0.042 0.000 1.731 1756 c CB -1.044 41.512 42.510 0.077 0.000 2.042 1756 c HN 0.835 nan 8.230 nan 0.000 0.468 1757 Q N -1.070 118.742 119.800 0.018 0.000 2.402 1757 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 1757 Q C 1.683 177.685 176.000 0.003 0.000 0.919 1757 Q CA 1.435 57.245 55.803 0.011 0.000 0.923 1757 Q CB -0.390 28.356 28.738 0.013 0.000 1.048 1757 Q HN 0.564 nan 8.270 nan 0.000 0.515 1758 T N 1.022 115.578 114.554 0.002 0.000 2.684 1758 T HA 0.048 4.398 4.350 -0.000 0.000 0.253 1758 T C 1.479 176.166 174.700 -0.021 0.000 1.057 1758 T CA 0.805 62.904 62.100 -0.001 0.000 1.162 1758 T CB 0.056 68.930 68.868 0.011 0.000 0.868 1758 T HN 0.176 nan 8.240 nan 0.000 0.409 1759 R N 0.905 121.373 120.500 -0.053 0.000 2.388 1759 R HA 0.528 4.868 4.340 -0.000 0.000 0.247 1759 R C 1.174 177.396 176.300 -0.131 0.000 0.931 1759 R CA 0.454 56.497 56.100 -0.094 0.000 1.082 1759 R CB -0.609 29.605 30.300 -0.143 0.000 1.135 1759 R HN 0.465 nan 8.270 nan 0.000 0.525 1760 A N 0.734 123.499 122.820 -0.092 0.000 2.861 1760 A HA -0.221 4.099 4.320 -0.000 0.000 0.261 1760 A C 0.534 178.026 177.584 -0.153 0.000 1.351 1760 A CA 0.982 52.986 52.037 -0.055 0.000 0.904 1760 A CB -2.106 16.903 19.000 0.015 0.000 1.076 1760 A HN 0.332 nan 8.150 nan 0.000 0.729 1761 M N 0.018 119.362 119.600 -0.428 0.000 2.760 1761 M HA 0.219 4.699 4.480 -0.000 0.000 0.314 1761 M C 0.359 176.465 176.300 -0.323 0.000 1.582 1761 M CA 1.276 55.980 55.300 -0.993 0.000 1.484 1761 M CB -0.303 31.522 32.600 -1.291 0.000 1.621 1761 M HN 0.354 nan 8.290 nan 0.000 0.470 1762 K N 2.955 123.375 120.400 0.033 0.000 2.536 1762 K HA 0.745 5.065 4.320 -0.000 0.000 0.269 1762 K C -1.288 175.539 176.600 0.378 0.000 0.965 1762 K CA -0.752 55.695 56.287 0.267 0.000 0.860 1762 K CB 2.906 35.526 32.500 0.200 0.000 1.423 1762 K HN 0.458 nan 8.250 nan 0.000 0.438 1763 I N 2.344 123.120 120.570 0.342 0.000 2.582 1763 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 1763 I C -1.208 174.991 176.117 0.136 0.000 1.066 1763 I CA -0.915 60.531 61.300 0.243 0.000 1.053 1763 I CB 2.053 40.224 38.000 0.284 0.000 1.241 1763 I HN 0.359 nan 8.210 nan 0.000 0.421 1764 L N 6.710 127.937 121.223 0.007 0.000 2.356 1764 L HA 0.629 4.969 4.340 -0.000 0.000 0.277 1764 L C -1.300 175.445 176.870 -0.209 0.000 0.996 1764 L CA -0.528 54.203 54.840 -0.182 0.000 0.822 1764 L CB 1.636 43.602 42.059 -0.155 0.000 1.256 1764 L HN 0.663 nan 8.230 nan 0.000 0.413 1765 M N 5.727 125.197 119.600 -0.216 0.000 2.043 1765 M HA 0.370 4.850 4.480 -0.000 0.000 0.322 1765 M C -0.803 175.384 176.300 -0.188 0.000 0.962 1765 M CA -0.456 54.745 55.300 -0.167 0.000 0.927 1765 M CB 1.529 34.135 32.600 0.011 0.000 1.466 1765 M HN 0.381 nan 8.290 nan 0.000 0.412 1766 K N 3.041 123.230 120.400 -0.352 0.000 2.219 1766 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 1766 K C -0.447 176.068 176.600 -0.142 0.000 1.104 1766 K CA -0.324 55.796 56.287 -0.278 0.000 0.925 1766 K CB 0.555 32.758 32.500 -0.496 0.000 1.261 1766 K HN 0.441 nan 8.250 nan 0.000 0.445 1767 V N 3.020 122.918 119.914 -0.027 0.000 2.157 1767 V HA 0.235 4.355 4.120 -0.000 0.000 0.241 1767 V C 0.831 176.941 176.094 0.027 0.000 1.349 1767 V CA 0.012 62.298 62.300 -0.024 0.000 1.319 1767 V CB -0.911 30.988 31.823 0.126 0.000 1.421 1767 V HN 1.046 nan 8.190 nan 0.000 0.501 1768 G N 0.000 108.812 108.800 0.020 0.000 5.446 1768 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1768 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1768 G CA 0.000 45.127 45.100 0.044 0.000 0.502 1768 G HN 0.000 nan 8.290 nan 0.000 0.925