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 1l0b_1_A DATA FIRST_RESID 1591 DATA SEQUENCE RAERDISMVV SGLTPKEVMI VQKFAEKYRL ALTDVITEET THVIIKTDAE DATA SEQUENCE FVCERTLKYF LGIAGGKWIV SYSWVIKSIQ ERKLLSVHEF EVKGDVVTGS DATA SEQUENCE NHQGPRRSRE SQXXLFEGLQ IYCCEPFTNM PKDELERMLQ LCGASVVKEL DATA SEQUENCE PLLTRDTGAH PIVLVQXXXX XXXXXXXXXX XXXXXRLVMW DWVLDSISVY DATA SEQUENCE RCRDLDAYLV Q 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 1591 R HA 0.000 nan 4.340 nan 0.000 0.208 1591 R C 0.000 176.324 176.300 0.040 0.000 0.893 1591 R CA 0.000 56.119 56.100 0.031 0.000 0.921 1591 R CB 0.000 30.322 30.300 0.037 0.000 0.687 1592 A N 0.907 123.748 122.820 0.034 0.000 2.306 1592 A HA 0.831 5.149 4.320 -0.003 0.000 0.314 1592 A C -0.470 177.138 177.584 0.040 0.000 1.164 1592 A CA -0.195 51.864 52.037 0.037 0.000 0.822 1592 A CB 0.716 19.732 19.000 0.028 0.000 1.130 1592 A HN 0.561 nan 8.150 nan 0.000 0.496 1593 E N 0.424 120.653 120.200 0.049 0.000 2.408 1593 E HA 0.400 4.748 4.350 -0.003 0.000 0.266 1593 E C -0.873 175.762 176.600 0.057 0.000 1.025 1593 E CA -1.318 55.113 56.400 0.052 0.000 0.881 1593 E CB 0.848 30.584 29.700 0.060 0.000 1.660 1593 E HN 0.699 nan 8.360 nan 0.000 0.458 1594 R N 1.299 121.835 120.500 0.059 0.000 3.236 1594 R HA -0.171 4.167 4.340 -0.003 0.000 0.175 1594 R C -0.804 175.535 176.300 0.065 0.000 0.807 1594 R CA 0.597 56.736 56.100 0.065 0.000 0.893 1594 R CB -0.112 30.238 30.300 0.083 0.000 1.031 1594 R HN 0.340 nan 8.270 nan 0.000 0.337 1595 D N 3.710 124.140 120.400 0.050 0.000 2.390 1595 D HA 0.080 4.718 4.640 -0.003 0.000 0.249 1595 D C 0.368 176.693 176.300 0.041 0.000 1.144 1595 D CA 0.060 54.082 54.000 0.036 0.000 0.880 1595 D CB 0.532 41.348 40.800 0.027 0.000 1.182 1595 D HN 0.320 nan 8.370 nan 0.000 0.451 1596 I N 1.863 122.436 120.570 0.006 0.000 2.671 1596 I HA -0.071 4.097 4.170 -0.003 0.000 0.285 1596 I C 0.772 176.877 176.117 -0.019 0.000 1.148 1596 I CA 0.560 61.829 61.300 -0.051 0.000 1.386 1596 I CB 0.124 38.003 38.000 -0.202 0.000 1.406 1596 I HN 0.068 nan 8.210 nan 0.000 0.540 1597 S N 8.438 124.162 115.700 0.040 0.000 2.596 1597 S HA 0.690 5.158 4.470 -0.003 0.000 0.318 1597 S C -0.389 174.268 174.600 0.095 0.000 1.097 1597 S CA -0.866 57.369 58.200 0.059 0.000 1.080 1597 S CB 0.617 63.858 63.200 0.067 0.000 0.991 1597 S HN 0.490 nan 8.310 nan 0.000 0.471 1598 M N 3.776 123.430 119.600 0.089 0.000 2.706 1598 M HA 0.733 5.211 4.480 -0.003 0.000 0.304 1598 M C -0.431 175.944 176.300 0.125 0.000 1.217 1598 M CA -1.038 54.342 55.300 0.134 0.000 0.922 1598 M CB 1.687 34.383 32.600 0.159 0.000 1.637 1598 M HN 0.374 nan 8.290 nan 0.000 0.492 1599 V N 0.603 120.600 119.914 0.137 0.000 3.102 1599 V HA 0.798 4.916 4.120 -0.003 0.000 0.312 1599 V C -1.724 174.444 176.094 0.125 0.000 1.135 1599 V CA -0.749 61.619 62.300 0.113 0.000 1.022 1599 V CB 2.699 34.581 31.823 0.098 0.000 1.056 1599 V HN 0.662 nan 8.190 nan 0.000 0.436 1600 V N 3.419 123.394 119.914 0.101 0.000 2.769 1600 V HA 0.870 4.988 4.120 -0.003 0.000 0.312 1600 V C -0.373 175.760 176.094 0.065 0.000 1.061 1600 V CA 0.145 62.501 62.300 0.094 0.000 0.931 1600 V CB 2.352 34.223 31.823 0.081 0.000 1.010 1600 V HN 1.111 nan 8.190 nan 0.000 0.433 1601 S N 2.934 118.667 115.700 0.054 0.000 2.540 1601 S HA 0.645 5.113 4.470 -0.003 0.000 0.275 1601 S C 0.443 175.040 174.600 -0.004 0.000 1.123 1601 S CA 0.372 58.593 58.200 0.035 0.000 0.907 1601 S CB 1.505 64.742 63.200 0.061 0.000 1.081 1601 S HN 2.289 nan 8.310 nan 0.000 0.476 1602 G N 2.463 111.254 108.800 -0.014 0.000 2.233 1602 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.270 1602 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.270 1602 G C -0.187 174.663 174.900 -0.084 0.000 1.011 1602 G CA 0.905 45.981 45.100 -0.040 0.000 0.762 1602 G HN 0.713 nan 8.290 nan 0.000 0.511 1603 L N 0.747 121.906 121.223 -0.106 0.000 2.334 1603 L HA 0.591 4.928 4.340 -0.003 0.000 0.275 1603 L C 1.339 178.129 176.870 -0.133 0.000 1.036 1603 L CA -0.543 54.182 54.840 -0.192 0.000 0.807 1603 L CB 1.557 43.456 42.059 -0.268 0.000 1.231 1603 L HN 0.321 nan 8.230 nan 0.000 0.438 1604 T N -1.470 112.997 114.554 -0.146 0.000 2.813 1604 T HA 0.175 4.523 4.350 -0.003 0.000 0.297 1604 T C -1.936 172.719 174.700 -0.075 0.000 1.036 1604 T CA -1.417 60.630 62.100 -0.087 0.000 1.044 1604 T CB 1.072 69.895 68.868 -0.075 0.000 0.993 1604 T HN 0.347 nan 8.240 nan 0.000 0.535 1605 P HA -0.079 nan 4.420 nan 0.000 0.216 1605 P C 1.463 178.749 177.300 -0.023 0.000 1.153 1605 P CA 1.274 64.359 63.100 -0.026 0.000 0.858 1605 P CB 0.068 31.760 31.700 -0.013 0.000 0.789 1606 K N -0.226 120.159 120.400 -0.024 0.000 2.026 1606 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 1606 K C 2.069 178.664 176.600 -0.007 0.000 1.048 1606 K CA 1.542 57.824 56.287 -0.008 0.000 0.929 1606 K CB -0.358 32.140 32.500 -0.003 0.000 0.713 1606 K HN 0.247 nan 8.250 nan 0.000 0.439 1607 E N 0.325 120.486 120.200 -0.065 0.000 2.110 1607 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 1607 E C 2.016 178.566 176.600 -0.084 0.000 0.988 1607 E CA 0.917 57.237 56.400 -0.134 0.000 0.804 1607 E CB 0.021 29.407 29.700 -0.523 0.000 0.745 1607 E HN 0.020 nan 8.360 nan 0.000 0.458 1608 V N 1.257 121.125 119.914 -0.076 0.000 2.295 1608 V HA -0.303 3.815 4.120 -0.003 0.000 0.246 1608 V C 2.272 178.387 176.094 0.035 0.000 1.049 1608 V CA 1.779 64.069 62.300 -0.017 0.000 1.024 1608 V CB -0.361 31.454 31.823 -0.013 0.000 0.648 1608 V HN 0.346 nan 8.190 nan 0.000 0.447 1609 M N -1.046 118.571 119.600 0.027 0.000 2.149 1609 M HA -0.206 4.272 4.480 -0.003 0.000 0.261 1609 M C 2.132 178.471 176.300 0.065 0.000 1.064 1609 M CA 1.978 57.303 55.300 0.041 0.000 1.102 1609 M CB -0.514 32.102 32.600 0.027 0.000 1.369 1609 M HN 0.288 nan 8.290 nan 0.000 0.408 1610 I N -0.581 120.040 120.570 0.084 0.000 2.394 1610 I HA -0.229 3.939 4.170 -0.003 0.000 0.251 1610 I C 2.190 178.385 176.117 0.131 0.000 1.136 1610 I CA 0.865 62.228 61.300 0.106 0.000 1.425 1610 I CB -0.145 37.940 38.000 0.142 0.000 1.079 1610 I HN 0.069 nan 8.210 nan 0.000 0.425 1611 V N 0.331 120.342 119.914 0.163 0.000 2.453 1611 V HA -0.240 3.878 4.120 -0.003 0.000 0.247 1611 V C 2.348 178.563 176.094 0.202 0.000 1.048 1611 V CA 1.520 63.933 62.300 0.188 0.000 1.049 1611 V CB -0.625 31.315 31.823 0.195 0.000 0.672 1611 V HN 0.460 nan 8.190 nan 0.000 0.457 1612 Q N 0.056 119.936 119.800 0.133 0.000 2.096 1612 Q HA -0.266 4.072 4.340 -0.003 0.000 0.204 1612 Q C 2.295 178.349 176.000 0.090 0.000 0.982 1612 Q CA 1.644 57.507 55.803 0.100 0.000 0.850 1612 Q CB -0.268 28.509 28.738 0.065 0.000 0.901 1612 Q HN 0.592 nan 8.270 nan 0.000 0.422 1613 K N -0.033 120.421 120.400 0.090 0.000 2.103 1613 K HA -0.098 4.220 4.320 -0.003 0.000 0.204 1613 K C 1.873 178.519 176.600 0.077 0.000 1.052 1613 K CA 0.841 57.162 56.287 0.058 0.000 0.945 1613 K CB -0.168 32.359 32.500 0.045 0.000 0.722 1613 K HN 0.098 nan 8.250 nan 0.000 0.443 1614 F N 1.876 121.813 119.950 -0.021 0.000 2.171 1614 F HA -0.199 4.326 4.527 -0.003 0.000 0.300 1614 F C 2.071 177.899 175.800 0.047 0.000 1.090 1614 F CA 1.308 59.302 58.000 -0.010 0.000 1.293 1614 F CB -0.234 38.730 39.000 -0.059 0.000 1.013 1614 F HN -0.045 nan 8.300 nan 0.000 0.486 1615 A N -0.036 122.845 122.820 0.100 0.000 1.873 1615 A HA -0.209 4.109 4.320 -0.003 0.000 0.215 1615 A C 2.203 179.746 177.584 -0.068 0.000 1.186 1615 A CA 1.726 53.769 52.037 0.010 0.000 0.616 1615 A CB -1.072 17.989 19.000 0.102 0.000 0.823 1615 A HN 0.530 nan 8.150 nan 0.000 0.442 1616 E N -0.269 119.900 120.200 -0.051 0.000 2.058 1616 E HA -0.259 4.089 4.350 -0.003 0.000 0.194 1616 E C 2.054 178.555 176.600 -0.165 0.000 0.997 1616 E CA 1.663 58.016 56.400 -0.079 0.000 0.801 1616 E CB -0.133 29.534 29.700 -0.055 0.000 0.746 1616 E HN 0.607 nan 8.360 nan 0.000 0.450 1617 K N -0.716 119.527 120.400 -0.262 0.000 2.281 1617 K HA -0.178 4.140 4.320 -0.003 0.000 0.203 1617 K C 0.509 176.683 176.600 -0.710 0.000 1.046 1617 K CA 1.356 57.350 56.287 -0.489 0.000 0.938 1617 K CB 0.026 32.156 32.500 -0.617 0.000 0.737 1617 K HN 0.275 nan 8.250 nan 0.000 0.458 1618 Y N -0.345 119.767 120.300 -0.313 0.000 2.682 1618 Y HA 0.309 4.857 4.550 -0.004 0.000 0.251 1618 Y C -0.298 175.488 175.900 -0.189 0.000 1.172 1618 Y CA -0.702 57.225 58.100 -0.287 0.000 1.186 1618 Y CB 0.745 38.935 38.460 -0.450 0.000 1.216 1618 Y HN -0.064 nan 8.280 nan 0.000 0.540 1619 R N 1.639 122.106 120.500 -0.054 0.000 3.251 1619 R HA -0.187 4.151 4.340 -0.003 0.000 0.249 1619 R C -1.345 174.948 176.300 -0.011 0.000 0.949 1619 R CA 0.189 56.270 56.100 -0.032 0.000 0.645 1619 R CB -1.525 28.760 30.300 -0.025 0.000 1.065 1619 R HN 0.373 nan 8.270 nan 0.000 0.452 1620 L N 1.157 122.373 121.223 -0.012 0.000 2.289 1620 L HA 0.521 4.859 4.340 -0.003 0.000 0.285 1620 L C 1.041 177.924 176.870 0.020 0.000 1.049 1620 L CA -0.489 54.353 54.840 0.003 0.000 0.804 1620 L CB 1.594 43.665 42.059 0.020 0.000 1.195 1620 L HN 0.226 nan 8.230 nan 0.000 0.428 1621 A N 4.746 127.578 122.820 0.020 0.000 2.425 1621 A HA 0.508 4.826 4.320 -0.003 0.000 0.242 1621 A C -0.495 177.120 177.584 0.052 0.000 1.077 1621 A CA -0.009 52.047 52.037 0.032 0.000 0.781 1621 A CB 0.648 19.666 19.000 0.031 0.000 1.020 1621 A HN 0.584 nan 8.150 nan 0.000 0.494 1622 L N 2.686 123.943 121.223 0.056 0.000 2.580 1622 L HA 0.559 4.897 4.340 -0.003 0.000 0.266 1622 L C -0.261 176.646 176.870 0.061 0.000 0.955 1622 L CA 0.155 55.039 54.840 0.073 0.000 0.886 1622 L CB 1.311 43.422 42.059 0.086 0.000 1.263 1622 L HN 1.050 nan 8.230 nan 0.000 0.406 1623 T N -0.051 114.542 114.554 0.064 0.000 2.942 1623 T HA 0.384 4.732 4.350 -0.003 0.000 0.289 1623 T C 0.461 175.195 174.700 0.056 0.000 1.044 1623 T CA -0.330 61.803 62.100 0.054 0.000 1.023 1623 T CB 2.232 71.130 68.868 0.050 0.000 1.123 1623 T HN 0.539 nan 8.240 nan 0.000 0.512 1624 D N 0.025 120.453 120.400 0.047 0.000 2.162 1624 D HA 0.047 4.685 4.640 -0.003 0.000 0.203 1624 D C 0.447 176.776 176.300 0.049 0.000 0.967 1624 D CA 0.708 54.735 54.000 0.046 0.000 0.840 1624 D CB 0.149 40.971 40.800 0.037 0.000 0.972 1624 D HN 0.430 nan 8.370 nan 0.000 0.482 1625 V N 0.780 120.722 119.914 0.047 0.000 2.919 1625 V HA 0.321 4.439 4.120 -0.003 0.000 0.316 1625 V C 0.302 176.428 176.094 0.052 0.000 1.077 1625 V CA -1.032 61.297 62.300 0.048 0.000 0.977 1625 V CB 2.072 33.920 31.823 0.041 0.000 1.039 1625 V HN -0.008 nan 8.190 nan 0.000 0.441 1626 I N 3.209 123.811 120.570 0.054 0.000 2.517 1626 I HA 0.237 4.405 4.170 -0.003 0.000 0.285 1626 I C 0.920 177.064 176.117 0.045 0.000 1.106 1626 I CA 0.449 61.782 61.300 0.054 0.000 1.402 1626 I CB 0.905 38.938 38.000 0.055 0.000 1.399 1626 I HN 0.926 nan 8.210 nan 0.000 0.535 1627 T N 1.096 115.677 114.554 0.045 0.000 2.819 1627 T HA 0.326 4.674 4.350 -0.003 0.000 0.271 1627 T C 0.822 175.544 174.700 0.036 0.000 0.986 1627 T CA -0.686 61.437 62.100 0.038 0.000 0.989 1627 T CB 1.133 70.023 68.868 0.037 0.000 1.396 1627 T HN 0.546 nan 8.240 nan 0.000 0.597 1628 E N 0.189 120.407 120.200 0.031 0.000 2.216 1628 E HA -0.050 4.298 4.350 -0.003 0.000 0.192 1628 E C 1.735 178.355 176.600 0.033 0.000 0.988 1628 E CA 0.759 57.175 56.400 0.028 0.000 0.834 1628 E CB 0.013 29.727 29.700 0.023 0.000 0.772 1628 E HN 0.608 nan 8.360 nan 0.000 0.479 1629 E N 0.263 120.486 120.200 0.039 0.000 2.371 1629 E HA 0.000 4.348 4.350 -0.003 0.000 0.194 1629 E C 0.119 176.758 176.600 0.065 0.000 1.012 1629 E CA 0.295 56.723 56.400 0.047 0.000 0.860 1629 E CB 0.116 29.843 29.700 0.044 0.000 0.811 1629 E HN -0.027 nan 8.360 nan 0.000 0.502 1630 T N 0.736 115.330 114.554 0.067 0.000 2.866 1630 T HA 0.017 4.365 4.350 -0.003 0.000 0.293 1630 T C 1.213 175.978 174.700 0.108 0.000 1.005 1630 T CA 1.036 63.190 62.100 0.090 0.000 1.162 1630 T CB 0.756 69.671 68.868 0.078 0.000 0.968 1630 T HN 0.350 nan 8.240 nan 0.000 0.530 1631 T N -0.256 114.409 114.554 0.185 0.000 2.964 1631 T HA 0.165 4.513 4.350 -0.003 0.000 0.249 1631 T C 0.161 174.994 174.700 0.223 0.000 1.000 1631 T CA -0.078 62.165 62.100 0.239 0.000 0.992 1631 T CB 0.162 69.259 68.868 0.381 0.000 1.087 1631 T HN 0.591 nan 8.240 nan 0.000 0.489 1632 H N 0.104 119.223 119.070 0.082 0.000 2.679 1632 H HA 0.736 5.290 4.556 -0.003 0.000 0.360 1632 H C -1.341 174.036 175.328 0.083 0.000 1.105 1632 H CA -0.932 55.164 56.048 0.080 0.000 1.196 1632 H CB 2.096 31.854 29.762 -0.007 0.000 1.636 1632 H HN 0.036 nan 8.280 nan 0.000 0.531 1633 V N 4.240 124.265 119.914 0.184 0.000 2.334 1633 V HA 0.234 4.352 4.120 -0.003 0.000 0.281 1633 V C -0.290 175.909 176.094 0.175 0.000 1.016 1633 V CA -0.586 61.807 62.300 0.155 0.000 0.832 1633 V CB 0.812 32.703 31.823 0.114 0.000 0.999 1633 V HN 0.535 nan 8.190 nan 0.000 0.439 1634 I N 6.133 126.820 120.570 0.194 0.000 2.312 1634 I HA 0.470 4.638 4.170 -0.003 0.000 0.291 1634 I C -0.154 176.072 176.117 0.182 0.000 1.031 1634 I CA 0.163 61.598 61.300 0.226 0.000 1.293 1634 I CB 1.067 39.244 38.000 0.295 0.000 1.403 1634 I HN 0.523 nan 8.210 nan 0.000 0.484 1635 I N 5.565 126.244 120.570 0.182 0.000 2.730 1635 I HA 0.412 4.580 4.170 -0.003 0.000 0.298 1635 I C -0.409 175.784 176.117 0.128 0.000 1.089 1635 I CA -1.265 60.106 61.300 0.117 0.000 1.041 1635 I CB 1.583 39.636 38.000 0.088 0.000 1.235 1635 I HN 0.345 nan 8.210 nan 0.000 0.423 1636 K N 3.944 124.372 120.400 0.047 0.000 2.412 1636 K HA 0.301 4.619 4.320 -0.003 0.000 0.281 1636 K C -0.582 176.044 176.600 0.044 0.000 1.027 1636 K CA 0.306 56.620 56.287 0.046 0.000 0.989 1636 K CB 0.463 32.933 32.500 -0.049 0.000 0.935 1636 K HN 0.682 nan 8.250 nan 0.000 0.475 1637 T N 0.274 114.870 114.554 0.071 0.000 2.887 1637 T HA 0.482 4.830 4.350 -0.003 0.000 0.292 1637 T C -0.458 174.227 174.700 -0.025 0.000 1.087 1637 T CA -0.981 61.134 62.100 0.025 0.000 1.009 1637 T CB 1.194 70.106 68.868 0.073 0.000 1.203 1637 T HN 0.563 nan 8.240 nan 0.000 0.518 1638 D N 0.620 120.985 120.400 -0.057 0.000 2.469 1638 D HA 0.486 5.124 4.640 -0.003 0.000 0.278 1638 D C 1.739 177.936 176.300 -0.171 0.000 1.231 1638 D CA -0.259 53.693 54.000 -0.080 0.000 1.075 1638 D CB -0.186 40.579 40.800 -0.057 0.000 1.121 1638 D HN 0.701 nan 8.370 nan 0.000 0.571 1639 A N -0.894 121.828 122.820 -0.163 0.000 2.019 1639 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 1639 A C 1.476 178.862 177.584 -0.331 0.000 1.164 1639 A CA 1.034 52.926 52.037 -0.241 0.000 0.644 1639 A CB -0.559 18.360 19.000 -0.134 0.000 0.805 1639 A HN 0.484 nan 8.150 nan 0.000 0.449 1640 E N -1.203 118.888 120.200 -0.182 0.000 2.403 1640 E HA 0.198 4.546 4.350 -0.003 0.000 0.188 1640 E C -0.580 176.070 176.600 0.083 0.000 1.056 1640 E CA -0.418 55.953 56.400 -0.048 0.000 0.892 1640 E CB -0.598 29.108 29.700 0.011 0.000 1.049 1640 E HN 0.553 nan 8.360 nan 0.000 0.465 1641 F N -0.806 119.163 119.950 0.032 0.000 3.091 1641 F HA -0.245 4.279 4.527 -0.004 0.000 0.288 1641 F C 0.052 175.868 175.800 0.027 0.000 0.907 1641 F CA 0.067 58.095 58.000 0.046 0.000 1.028 1641 F CB -1.795 37.234 39.000 0.048 0.000 1.022 1641 F HN -0.128 nan 8.300 nan 0.000 0.665 1642 V N 0.342 120.312 119.914 0.093 0.000 2.435 1642 V HA 0.549 4.667 4.120 -0.003 0.000 0.290 1642 V C 0.537 176.616 176.094 -0.025 0.000 1.030 1642 V CA -0.538 61.784 62.300 0.036 0.000 0.881 1642 V CB 1.570 33.402 31.823 0.015 0.000 0.983 1642 V HN 0.482 nan 8.190 nan 0.000 0.445 1643 C N 2.749 121.987 119.300 -0.103 0.000 2.564 1643 C HA 0.893 5.351 4.460 -0.003 0.000 0.381 1643 C C -0.005 174.827 174.990 -0.264 0.000 1.297 1643 C CA -0.916 57.995 59.018 -0.177 0.000 1.846 1643 C CB 1.298 28.897 27.740 -0.236 0.000 2.198 1643 C HN 0.822 nan 8.230 nan 0.000 0.507 1644 E N 0.141 120.193 120.200 -0.247 0.000 2.313 1644 E HA 0.365 4.713 4.350 -0.003 0.000 0.272 1644 E C -0.282 176.098 176.600 -0.368 0.000 1.038 1644 E CA -0.120 56.151 56.400 -0.215 0.000 0.863 1644 E CB 0.609 30.240 29.700 -0.115 0.000 1.060 1644 E HN 0.554 nan 8.360 nan 0.000 0.402 1645 R N 2.391 122.727 120.500 -0.274 0.000 2.343 1645 R HA 0.196 4.533 4.340 -0.003 0.000 0.326 1645 R C -0.269 175.998 176.300 -0.056 0.000 1.055 1645 R CA 0.180 56.111 56.100 -0.282 0.000 0.961 1645 R CB -0.038 30.287 30.300 0.042 0.000 0.978 1645 R HN 0.611 nan 8.270 nan 0.000 0.443 1646 T N -0.745 113.762 114.554 -0.079 0.000 2.907 1646 T HA 0.201 4.549 4.350 -0.003 0.000 0.290 1646 T C 0.831 175.683 174.700 0.255 0.000 1.066 1646 T CA -1.043 61.123 62.100 0.110 0.000 1.012 1646 T CB 1.286 70.189 68.868 0.058 0.000 1.184 1646 T HN 0.331 nan 8.240 nan 0.000 0.522 1647 L N 1.177 122.569 121.223 0.282 0.000 2.012 1647 L HA 0.070 4.408 4.340 -0.003 0.000 0.210 1647 L C 2.484 179.498 176.870 0.240 0.000 1.073 1647 L CA 1.890 56.917 54.840 0.312 0.000 0.748 1647 L CB -0.902 41.281 42.059 0.207 0.000 0.891 1647 L HN 0.802 nan 8.230 nan 0.000 0.431 1648 K N -1.816 118.682 120.400 0.163 0.000 2.147 1648 K HA -0.230 4.088 4.320 -0.003 0.000 0.205 1648 K C 2.094 178.762 176.600 0.114 0.000 1.049 1648 K CA 1.723 58.085 56.287 0.124 0.000 0.936 1648 K CB -0.461 32.101 32.500 0.104 0.000 0.722 1648 K HN 0.438 nan 8.250 nan 0.000 0.446 1649 Y N 0.583 120.846 120.300 -0.061 0.000 2.114 1649 Y HA -0.217 4.331 4.550 -0.004 0.000 0.284 1649 Y C 1.691 177.486 175.900 -0.175 0.000 1.143 1649 Y CA 1.468 59.461 58.100 -0.177 0.000 1.135 1649 Y CB -0.467 37.789 38.460 -0.341 0.000 0.980 1649 Y HN -0.073 nan 8.280 nan 0.000 0.499 1650 F N -0.742 119.179 119.950 -0.048 0.000 2.102 1650 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 1650 F C 2.190 177.914 175.800 -0.126 0.000 1.105 1650 F CA 0.611 58.511 58.000 -0.165 0.000 1.239 1650 F CB -0.553 38.432 39.000 -0.025 0.000 0.991 1650 F HN 0.116 nan 8.300 nan 0.000 0.474 1651 L N 0.358 121.667 121.223 0.144 0.000 2.046 1651 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 1651 L C 2.669 179.540 176.870 0.002 0.000 1.077 1651 L CA 1.898 56.780 54.840 0.070 0.000 0.747 1651 L CB -2.012 40.095 42.059 0.079 0.000 0.896 1651 L HN 0.189 nan 8.230 nan 0.000 0.432 1652 G N -0.410 108.374 108.800 -0.028 0.000 2.459 1652 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.217 1652 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.217 1652 G C 1.723 176.539 174.900 -0.141 0.000 1.183 1652 G CA 0.976 46.036 45.100 -0.068 0.000 0.776 1652 G HN 0.386 nan 8.290 nan 0.000 0.552 1653 I N 1.464 121.900 120.570 -0.224 0.000 2.179 1653 I HA -0.181 3.987 4.170 -0.003 0.000 0.242 1653 I C 3.348 179.384 176.117 -0.135 0.000 1.088 1653 I CA 0.947 62.103 61.300 -0.239 0.000 1.357 1653 I CB -0.397 37.415 38.000 -0.314 0.000 1.051 1653 I HN 0.251 nan 8.210 nan 0.000 0.409 1654 A N 0.959 123.739 122.820 -0.067 0.000 1.958 1654 A HA -0.202 4.116 4.320 -0.003 0.000 0.221 1654 A C 2.223 179.782 177.584 -0.042 0.000 1.178 1654 A CA 2.161 54.183 52.037 -0.025 0.000 0.642 1654 A CB -1.324 17.671 19.000 -0.009 0.000 0.816 1654 A HN 0.515 nan 8.150 nan 0.000 0.453 1655 G N -2.143 106.617 108.800 -0.067 0.000 3.233 1655 G HA2 0.392 4.350 3.960 -0.003 0.000 0.227 1655 G HA3 0.392 4.350 3.960 -0.003 0.000 0.227 1655 G C 1.079 175.899 174.900 -0.133 0.000 1.175 1655 G CA 0.483 45.537 45.100 -0.075 0.000 0.781 1655 G HN 1.613 nan 8.290 nan 0.000 0.542 1656 G N 0.475 109.151 108.800 -0.206 0.000 2.249 1656 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.273 1656 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.273 1656 G C 0.530 175.246 174.900 -0.308 0.000 1.036 1656 G CA 0.366 45.283 45.100 -0.305 0.000 0.824 1656 G HN 0.447 nan 8.290 nan 0.000 0.504 1657 K N -1.227 119.027 120.400 -0.242 0.000 2.117 1657 K HA 0.398 4.716 4.320 -0.003 0.000 0.240 1657 K C 0.238 176.667 176.600 -0.284 0.000 1.031 1657 K CA -1.183 54.978 56.287 -0.209 0.000 0.909 1657 K CB 0.478 32.926 32.500 -0.087 0.000 1.097 1657 K HN 0.236 nan 8.250 nan 0.000 0.492 1658 W N 1.494 122.587 121.300 -0.345 0.000 2.345 1658 W HA 0.176 4.834 4.660 -0.003 0.000 0.308 1658 W C -0.075 176.293 176.519 -0.252 0.000 1.273 1658 W CA -0.437 56.667 57.345 -0.401 0.000 1.243 1658 W CB 0.481 29.489 29.460 -0.753 0.000 1.260 1658 W HN 0.114 nan 8.180 nan 0.000 0.509 1659 I N 6.162 126.780 120.570 0.081 0.000 2.328 1659 I HA 0.260 4.428 4.170 -0.003 0.000 0.287 1659 I C -0.277 175.934 176.117 0.156 0.000 1.012 1659 I CA -1.101 60.263 61.300 0.106 0.000 1.195 1659 I CB 0.285 38.341 38.000 0.093 0.000 1.350 1659 I HN -0.009 nan 8.210 nan 0.000 0.464 1660 V N 4.403 124.409 119.914 0.154 0.000 2.495 1660 V HA 0.371 4.489 4.120 -0.003 0.000 0.298 1660 V C 0.519 176.760 176.094 0.246 0.000 1.031 1660 V CA -0.836 61.554 62.300 0.149 0.000 0.871 1660 V CB 1.869 33.666 31.823 -0.043 0.000 0.988 1660 V HN 0.818 nan 8.190 nan 0.000 0.432 1661 S N 2.343 118.253 115.700 0.349 0.000 2.549 1661 S HA 0.089 4.557 4.470 -0.003 0.000 0.283 1661 S C 0.849 175.663 174.600 0.357 0.000 1.320 1661 S CA -0.076 58.361 58.200 0.395 0.000 1.058 1661 S CB 0.151 63.702 63.200 0.586 0.000 0.882 1661 S HN 0.753 nan 8.310 nan 0.000 0.498 1662 Y N 4.716 125.106 120.300 0.151 0.000 2.256 1662 Y HA -0.167 4.381 4.550 -0.003 0.000 0.288 1662 Y C 2.478 178.379 175.900 0.001 0.000 1.155 1662 Y CA 2.257 60.395 58.100 0.063 0.000 1.203 1662 Y CB -0.956 37.516 38.460 0.019 0.000 0.980 1662 Y HN 0.838 nan 8.280 nan 0.000 0.530 1663 S N -0.833 114.879 115.700 0.020 0.000 2.420 1663 S HA -0.300 4.168 4.470 -0.003 0.000 0.237 1663 S C 1.830 176.290 174.600 -0.233 0.000 1.023 1663 S CA 1.240 59.402 58.200 -0.063 0.000 0.991 1663 S CB -1.498 61.815 63.200 0.189 0.000 0.792 1663 S HN 0.745 nan 8.310 nan 0.000 0.488 1664 W N 2.122 123.069 121.300 -0.588 0.000 2.374 1664 W HA -0.022 4.636 4.660 -0.003 0.000 0.288 1664 W C 1.842 177.797 176.519 -0.941 0.000 1.218 1664 W CA 1.052 57.535 57.345 -1.437 0.000 1.245 1664 W CB -0.564 28.289 29.460 -1.013 0.000 1.126 1664 W HN 0.145 nan 8.180 nan 0.000 0.545 1665 V N 2.526 121.821 119.914 -1.032 0.000 2.346 1665 V HA -0.275 3.843 4.120 -0.003 0.000 0.244 1665 V C 2.474 177.909 176.094 -1.099 0.000 1.037 1665 V CA 2.160 63.557 62.300 -1.505 0.000 1.029 1665 V CB -0.977 30.127 31.823 -1.199 0.000 0.663 1665 V HN 0.366 nan 8.190 nan 0.000 0.454 1666 I N -1.026 119.021 120.570 -0.872 0.000 2.286 1666 I HA -0.227 3.941 4.170 -0.003 0.000 0.248 1666 I C 2.365 178.261 176.117 -0.369 0.000 1.115 1666 I CA 2.091 63.049 61.300 -0.569 0.000 1.392 1666 I CB -0.508 37.200 38.000 -0.487 0.000 1.065 1666 I HN 0.199 nan 8.210 nan 0.000 0.418 1667 K N 1.617 121.807 120.400 -0.349 0.000 2.186 1667 K HA -0.056 4.262 4.320 -0.003 0.000 0.202 1667 K C 2.270 178.757 176.600 -0.189 0.000 1.052 1667 K CA 1.186 57.376 56.287 -0.162 0.000 0.965 1667 K CB 0.046 32.581 32.500 0.059 0.000 0.746 1667 K HN 0.536 nan 8.250 nan 0.000 0.457 1668 S N 0.008 115.468 115.700 -0.399 0.000 2.522 1668 S HA -0.002 4.466 4.470 -0.003 0.000 0.227 1668 S C 1.795 176.326 174.600 -0.116 0.000 0.986 1668 S CA 0.338 58.369 58.200 -0.281 0.000 0.929 1668 S CB -0.236 62.664 63.200 -0.500 0.000 0.769 1668 S HN 0.267 nan 8.310 nan 0.000 0.529 1669 I N 1.930 122.392 120.570 -0.181 0.000 2.406 1669 I HA -0.127 4.040 4.170 -0.003 0.000 0.249 1669 I C 2.690 178.790 176.117 -0.028 0.000 1.122 1669 I CA 1.340 62.613 61.300 -0.046 0.000 1.431 1669 I CB -0.221 37.707 38.000 -0.119 0.000 1.087 1669 I HN 0.525 nan 8.210 nan 0.000 0.424 1670 Q N 0.169 119.933 119.800 -0.060 0.000 2.444 1670 Q HA -0.032 4.306 4.340 -0.003 0.000 0.206 1670 Q C 1.094 177.091 176.000 -0.005 0.000 0.948 1670 Q CA 0.683 56.469 55.803 -0.029 0.000 0.946 1670 Q CB 0.192 28.908 28.738 -0.035 0.000 1.027 1670 Q HN 0.328 nan 8.270 nan 0.000 0.513 1671 E N 0.423 120.624 120.200 0.002 0.000 2.490 1671 E HA 0.113 4.460 4.350 -0.003 0.000 0.209 1671 E C 0.102 176.723 176.600 0.034 0.000 0.971 1671 E CA -0.075 56.337 56.400 0.020 0.000 0.988 1671 E CB 0.670 30.387 29.700 0.028 0.000 1.029 1671 E HN 0.265 nan 8.360 nan 0.000 0.496 1672 R N 0.348 120.877 120.500 0.049 0.000 3.954 1672 R HA -0.159 4.179 4.340 -0.003 0.000 0.422 1672 R C 0.182 176.559 176.300 0.127 0.000 1.091 1672 R CA 1.221 57.368 56.100 0.078 0.000 1.168 1672 R CB -2.552 27.775 30.300 0.046 0.000 1.752 1672 R HN 0.409 nan 8.270 nan 0.000 0.547 1673 K N -0.416 120.041 120.400 0.096 0.000 2.443 1673 K HA 0.566 4.884 4.320 -0.003 0.000 0.251 1673 K C -0.290 176.251 176.600 -0.098 0.000 0.972 1673 K CA -1.211 55.113 56.287 0.062 0.000 0.833 1673 K CB 1.632 34.154 32.500 0.037 0.000 1.317 1673 K HN -0.092 nan 8.250 nan 0.000 0.441 1674 L N 3.408 124.437 121.223 -0.323 0.000 2.462 1674 L HA 0.198 4.535 4.340 -0.003 0.000 0.283 1674 L C -0.581 176.231 176.870 -0.096 0.000 1.166 1674 L CA -0.071 54.458 54.840 -0.518 0.000 0.964 1674 L CB -0.592 41.000 42.059 -0.777 0.000 1.294 1674 L HN 0.574 nan 8.230 nan 0.000 0.449 1675 L N 2.167 123.411 121.223 0.034 0.000 2.476 1675 L HA 0.147 4.485 4.340 -0.003 0.000 0.264 1675 L C 1.057 178.155 176.870 0.381 0.000 1.224 1675 L CA -0.109 54.866 54.840 0.225 0.000 0.821 1675 L CB 0.369 42.604 42.059 0.293 0.000 1.101 1675 L HN 0.611 nan 8.230 nan 0.000 0.488 1676 S N -0.063 115.811 115.700 0.289 0.000 2.565 1676 S HA 0.071 4.539 4.470 -0.003 0.000 0.276 1676 S C 0.753 175.468 174.600 0.192 0.000 1.326 1676 S CA -0.580 57.742 58.200 0.204 0.000 1.045 1676 S CB 1.456 64.753 63.200 0.162 0.000 0.918 1676 S HN 0.453 nan 8.310 nan 0.000 0.505 1677 V N 5.373 125.152 119.914 -0.225 0.000 2.667 1677 V HA -0.050 4.068 4.120 -0.003 0.000 0.252 1677 V C 1.678 177.619 176.094 -0.256 0.000 1.065 1677 V CA 2.242 64.178 62.300 -0.607 0.000 1.083 1677 V CB -1.228 29.894 31.823 -1.169 0.000 0.692 1677 V HN 1.056 nan 8.190 nan 0.000 0.468 1678 H N 1.238 120.136 119.070 -0.286 0.000 2.266 1678 H HA -0.281 4.273 4.556 -0.003 0.000 0.286 1678 H C 2.164 177.441 175.328 -0.085 0.000 1.102 1678 H CA 2.723 58.727 56.048 -0.074 0.000 1.182 1678 H CB -0.522 29.229 29.762 -0.018 0.000 1.345 1678 H HN 0.554 nan 8.280 nan 0.000 0.485 1679 E N -0.330 119.840 120.200 -0.051 0.000 2.472 1679 E HA -0.087 4.261 4.350 -0.003 0.000 0.200 1679 E C 0.446 176.608 176.600 -0.729 0.000 1.046 1679 E CA 0.510 56.678 56.400 -0.387 0.000 0.871 1679 E CB 0.028 29.448 29.700 -0.467 0.000 0.806 1679 E HN 0.499 nan 8.360 nan 0.000 0.533 1680 F N 0.496 120.335 119.950 -0.185 0.000 2.639 1680 F HA 0.166 4.690 4.527 -0.004 0.000 0.302 1680 F C 0.732 176.424 175.800 -0.179 0.000 1.097 1680 F CA -0.489 57.421 58.000 -0.150 0.000 1.294 1680 F CB 0.271 39.353 39.000 0.137 0.000 1.027 1680 F HN -0.129 nan 8.300 nan 0.000 0.550 1681 E N 1.660 121.807 120.200 -0.088 0.000 2.376 1681 E HA 0.150 4.498 4.350 -0.003 0.000 0.266 1681 E C -0.150 176.436 176.600 -0.024 0.000 1.009 1681 E CA -0.272 56.146 56.400 0.030 0.000 0.902 1681 E CB 0.903 30.661 29.700 0.097 0.000 0.972 1681 E HN -0.054 nan 8.360 nan 0.000 0.439 1682 V N 5.783 125.766 119.914 0.116 0.000 2.599 1682 V HA -0.077 4.040 4.120 -0.003 0.000 0.300 1682 V C 1.152 177.311 176.094 0.107 0.000 1.034 1682 V CA 0.688 63.092 62.300 0.174 0.000 1.115 1682 V CB 0.915 32.861 31.823 0.204 0.000 0.934 1682 V HN 0.822 nan 8.190 nan 0.000 0.485 1683 K N 2.576 123.056 120.400 0.134 0.000 2.356 1683 K HA 0.378 4.696 4.320 -0.003 0.000 0.195 1683 K C 0.737 177.403 176.600 0.110 0.000 1.037 1683 K CA 0.656 56.996 56.287 0.089 0.000 1.014 1683 K CB 0.639 33.195 32.500 0.094 0.000 0.815 1683 K HN 0.950 nan 8.250 nan 0.000 0.507 1684 G N 1.104 109.986 108.800 0.137 0.000 2.317 1684 G HA2 0.098 4.056 3.960 -0.003 0.000 0.293 1684 G HA3 0.098 4.056 3.960 -0.003 0.000 0.293 1684 G C -2.109 172.823 174.900 0.054 0.000 1.287 1684 G CA -0.804 44.384 45.100 0.145 0.000 0.850 1684 G HN 0.159 nan 8.290 nan 0.000 0.515 1685 D N -1.838 118.569 120.400 0.011 0.000 2.525 1685 D HA 0.526 5.164 4.640 -0.003 0.000 0.249 1685 D C 1.308 177.573 176.300 -0.058 0.000 1.072 1685 D CA -0.130 53.772 54.000 -0.164 0.000 1.067 1685 D CB 1.630 42.217 40.800 -0.354 0.000 1.282 1685 D HN 0.840 nan 8.370 nan 0.000 0.587 1686 V N 0.305 120.170 119.914 -0.083 0.000 2.660 1686 V HA -0.193 3.925 4.120 -0.003 0.000 0.257 1686 V C 1.267 177.366 176.094 0.010 0.000 1.088 1686 V CA 1.830 64.112 62.300 -0.030 0.000 1.106 1686 V CB -0.355 31.447 31.823 -0.036 0.000 0.686 1686 V HN 0.540 nan 8.190 nan 0.000 0.481 1687 V N 0.241 120.171 119.914 0.026 0.000 2.492 1687 V HA -0.087 4.031 4.120 -0.003 0.000 0.241 1687 V C 2.685 178.826 176.094 0.078 0.000 1.041 1687 V CA 1.931 64.264 62.300 0.055 0.000 1.057 1687 V CB -0.278 31.588 31.823 0.071 0.000 0.711 1687 V HN 0.775 nan 8.190 nan 0.000 0.468 1688 T N -2.015 112.599 114.554 0.100 0.000 2.985 1688 T HA 0.314 4.662 4.350 -0.003 0.000 0.266 1688 T C 1.225 176.032 174.700 0.179 0.000 1.076 1688 T CA 1.093 63.288 62.100 0.160 0.000 1.135 1688 T CB -0.033 68.954 68.868 0.198 0.000 0.890 1688 T HN 1.137 nan 8.240 nan 0.000 0.480 1689 G N 0.920 109.784 108.800 0.106 0.000 2.632 1689 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.224 1689 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.224 1689 G C 0.544 175.490 174.900 0.077 0.000 1.341 1689 G CA 0.320 45.466 45.100 0.076 0.000 0.880 1689 G HN 1.224 nan 8.290 nan 0.000 0.566 1690 S N -1.039 114.685 115.700 0.040 0.000 2.554 1690 S HA 0.174 4.641 4.470 -0.003 0.000 0.226 1690 S C 1.177 175.760 174.600 -0.029 0.000 0.980 1690 S CA 0.736 58.957 58.200 0.036 0.000 0.939 1690 S CB 0.197 63.433 63.200 0.061 0.000 0.832 1690 S HN 0.668 nan 8.310 nan 0.000 0.486 1691 N N 1.146 119.762 118.700 -0.140 0.000 2.416 1691 N HA 0.062 4.800 4.740 -0.003 0.000 0.177 1691 N C 0.983 176.278 175.510 -0.358 0.000 1.036 1691 N CA 0.679 53.565 53.050 -0.274 0.000 0.901 1691 N CB -0.103 38.164 38.487 -0.367 0.000 0.976 1691 N HN 0.541 nan 8.380 nan 0.000 0.444 1692 H N 0.605 119.693 119.070 0.029 0.000 2.544 1692 H HA 0.172 4.727 4.556 -0.003 0.000 0.269 1692 H C -0.051 175.286 175.328 0.015 0.000 0.970 1692 H CA 0.095 56.158 56.048 0.025 0.000 1.219 1692 H CB 0.248 30.031 29.762 0.035 0.000 1.421 1692 H HN 0.044 nan 8.280 nan 0.000 0.555 1693 Q N 0.238 120.084 119.800 0.076 0.000 2.423 1693 Q HA -0.222 4.116 4.340 -0.003 0.000 0.332 1693 Q C 1.422 177.436 176.000 0.023 0.000 1.355 1693 Q CA -0.018 55.805 55.803 0.032 0.000 0.947 1693 Q CB -1.280 27.449 28.738 -0.014 0.000 1.189 1693 Q HN 0.774 nan 8.270 nan 0.000 0.418 1694 G N 0.667 109.504 108.800 0.061 0.000 2.446 1694 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.217 1694 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.217 1694 G C -0.998 173.856 174.900 -0.077 0.000 1.168 1694 G CA 0.995 46.112 45.100 0.029 0.000 0.771 1694 G HN 0.366 nan 8.290 nan 0.000 0.551 1695 P HA -0.111 nan 4.420 nan 0.000 0.216 1695 P C 1.940 179.077 177.300 -0.272 0.000 1.153 1695 P CA 1.302 64.294 63.100 -0.180 0.000 0.858 1695 P CB -0.053 31.596 31.700 -0.085 0.000 0.789 1696 R N -0.126 120.239 120.500 -0.225 0.000 2.066 1696 R HA -0.114 4.223 4.340 -0.003 0.000 0.232 1696 R C 2.431 178.559 176.300 -0.288 0.000 1.131 1696 R CA 1.341 57.271 56.100 -0.283 0.000 0.955 1696 R CB -0.414 29.771 30.300 -0.191 0.000 0.851 1696 R HN -0.027 nan 8.270 nan 0.000 0.432 1697 R N 0.034 120.408 120.500 -0.211 0.000 2.083 1697 R HA -0.134 4.204 4.340 -0.003 0.000 0.237 1697 R C 2.362 178.412 176.300 -0.417 0.000 1.137 1697 R CA 2.075 58.059 56.100 -0.194 0.000 0.951 1697 R CB -0.469 29.800 30.300 -0.051 0.000 0.851 1697 R HN 0.209 nan 8.270 nan 0.000 0.434 1698 S N 0.053 115.371 115.700 -0.637 0.000 2.368 1698 S HA -0.180 4.288 4.470 -0.003 0.000 0.225 1698 S C 2.090 176.219 174.600 -0.787 0.000 1.030 1698 S CA 1.380 58.819 58.200 -1.269 0.000 0.999 1698 S CB -0.291 62.307 63.200 -1.002 0.000 0.844 1698 S HN 0.471 nan 8.310 nan 0.000 0.459 1699 R N 0.524 120.680 120.500 -0.574 0.000 2.070 1699 R HA -0.057 4.281 4.340 -0.003 0.000 0.233 1699 R C 2.279 178.312 176.300 -0.445 0.000 1.137 1699 R CA 1.910 57.686 56.100 -0.539 0.000 0.945 1699 R CB -0.326 29.557 30.300 -0.694 0.000 0.845 1699 R HN 0.563 nan 8.270 nan 0.000 0.430 1700 E N 0.008 119.975 120.200 -0.388 0.000 2.150 1700 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 1700 E C 1.911 178.380 176.600 -0.217 0.000 0.985 1700 E CA 1.462 57.698 56.400 -0.272 0.000 0.814 1700 E CB 0.042 29.614 29.700 -0.214 0.000 0.752 1700 E HN 0.454 nan 8.360 nan 0.000 0.466 1701 S N 0.349 115.900 115.700 -0.248 0.000 2.461 1701 S HA -0.068 4.400 4.470 -0.003 0.000 0.228 1701 S C 1.177 175.683 174.600 -0.156 0.000 1.005 1701 S CA 0.263 58.365 58.200 -0.163 0.000 0.942 1701 S CB 0.019 63.158 63.200 -0.101 0.000 0.776 1701 S HN 0.118 nan 8.310 nan 0.000 0.514 1706 F N 1.365 121.268 119.950 -0.079 0.000 2.684 1706 F HA 0.230 4.757 4.527 -0.000 0.000 0.298 1706 F C 0.867 176.680 175.800 0.022 0.000 1.120 1706 F CA -0.335 57.666 58.000 0.002 0.000 1.332 1706 F CB 0.603 39.609 39.000 0.009 0.000 0.986 1706 F HN 0.064 nan 8.300 nan 0.000 0.524 1707 E N 0.819 121.102 120.200 0.137 0.000 2.480 1707 E HA 0.171 4.518 4.350 -0.003 0.000 0.258 1707 E C 1.190 177.847 176.600 0.095 0.000 0.984 1707 E CA 0.934 57.387 56.400 0.090 0.000 0.930 1707 E CB 0.440 30.164 29.700 0.041 0.000 0.936 1707 E HN 0.569 nan 8.360 nan 0.000 0.466 1708 G N 3.701 112.551 108.800 0.082 0.000 2.179 1708 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.260 1708 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.260 1708 G C 0.060 175.004 174.900 0.074 0.000 0.977 1708 G CA 0.216 45.356 45.100 0.068 0.000 0.641 1708 G HN 0.454 nan 8.290 nan 0.000 0.533 1709 L N 0.075 121.358 121.223 0.099 0.000 2.322 1709 L HA 0.565 4.903 4.340 -0.003 0.000 0.279 1709 L C 0.535 177.443 176.870 0.063 0.000 1.036 1709 L CA -0.668 54.219 54.840 0.079 0.000 0.807 1709 L CB 1.663 43.788 42.059 0.109 0.000 1.226 1709 L HN 0.105 nan 8.230 nan 0.000 0.433 1710 Q N 3.673 123.496 119.800 0.038 0.000 2.372 1710 Q HA 0.580 4.918 4.340 -0.003 0.000 0.259 1710 Q C -1.115 174.907 176.000 0.035 0.000 0.993 1710 Q CA -0.221 55.608 55.803 0.043 0.000 0.854 1710 Q CB 1.834 30.598 28.738 0.043 0.000 1.231 1710 Q HN 0.482 nan 8.270 nan 0.000 0.462 1711 I N 2.521 123.124 120.570 0.055 0.000 2.465 1711 I HA 0.330 4.498 4.170 -0.003 0.000 0.291 1711 I C -1.198 175.000 176.117 0.135 0.000 1.014 1711 I CA -1.155 60.180 61.300 0.058 0.000 1.093 1711 I CB 1.380 39.386 38.000 0.010 0.000 1.267 1711 I HN 0.525 nan 8.210 nan 0.000 0.431 1712 Y N 5.833 126.136 120.300 0.005 0.000 2.341 1712 Y HA 0.465 5.011 4.550 -0.008 0.000 0.338 1712 Y C -0.559 175.374 175.900 0.056 0.000 0.965 1712 Y CA -1.194 56.919 58.100 0.020 0.000 1.108 1712 Y CB 1.367 39.839 38.460 0.019 0.000 1.180 1712 Y HN 0.574 nan 8.280 nan 0.000 0.458 1713 C N 6.002 124.986 119.300 -0.527 0.000 2.256 1713 C HA 0.256 4.714 4.460 -0.003 0.000 0.333 1713 C C 0.498 175.144 174.990 -0.572 0.000 1.183 1713 C CA -1.054 57.732 59.018 -0.386 0.000 1.692 1713 C CB -1.224 26.247 27.740 -0.449 0.000 2.274 1713 C HN 0.941 nan 8.230 nan 0.000 0.509 1714 C N 5.062 124.250 119.300 -0.186 0.000 2.610 1714 C HA 0.093 4.550 4.460 -0.003 0.000 0.382 1714 C C 1.759 176.831 174.990 0.137 0.000 1.287 1714 C CA 0.163 59.122 59.018 -0.098 0.000 1.640 1714 C CB -1.816 25.941 27.740 0.028 0.000 2.335 1714 C HN 1.055 nan 8.230 nan 0.000 0.577 1715 E N 4.033 124.257 120.200 0.040 0.000 2.661 1715 E HA -0.249 4.099 4.350 -0.003 0.000 0.250 1715 E C -1.320 175.389 176.600 0.182 0.000 1.059 1715 E CA 2.023 58.473 56.400 0.084 0.000 1.381 1715 E CB -1.352 28.373 29.700 0.041 0.000 1.255 1715 E HN 0.734 nan 8.360 nan 0.000 0.469 1716 P HA 0.009 nan 4.420 nan 0.000 0.263 1716 P C -0.963 176.194 177.300 -0.240 0.000 1.247 1716 P CA 0.732 63.798 63.100 -0.056 0.000 0.876 1716 P CB -0.115 31.512 31.700 -0.123 0.000 0.928 1717 F N 1.241 121.048 119.950 -0.240 0.000 2.556 1717 F HA 0.217 4.745 4.527 0.001 0.000 0.314 1717 F C 1.871 177.482 175.800 -0.315 0.000 1.106 1717 F CA -0.306 57.463 58.000 -0.384 0.000 0.911 1717 F CB 1.956 40.675 39.000 -0.469 0.000 1.190 1717 F HN 0.176 nan 8.300 nan 0.000 0.448 1718 T N -1.085 113.316 114.554 -0.256 0.000 2.671 1718 T HA -0.071 4.277 4.350 -0.003 0.000 0.250 1718 T C 1.683 176.363 174.700 -0.033 0.000 1.068 1718 T CA 1.174 63.203 62.100 -0.118 0.000 1.177 1718 T CB -0.332 68.492 68.868 -0.073 0.000 0.876 1718 T HN 0.471 nan 8.240 nan 0.000 0.405 1719 N N 2.085 120.795 118.700 0.016 0.000 2.030 1719 N HA -0.008 4.730 4.740 -0.003 0.000 0.194 1719 N C 1.041 176.628 175.510 0.128 0.000 1.074 1719 N CA 1.282 54.439 53.050 0.177 0.000 0.860 1719 N CB -0.359 38.428 38.487 0.501 0.000 1.055 1719 N HN 0.634 nan 8.380 nan 0.000 0.429 1720 M N 1.037 120.734 119.600 0.162 0.000 2.368 1720 M HA 0.456 4.934 4.480 -0.003 0.000 0.311 1720 M C -2.247 174.036 176.300 -0.028 0.000 1.168 1720 M CA -1.757 53.608 55.300 0.108 0.000 1.044 1720 M CB 0.523 33.249 32.600 0.210 0.000 1.506 1720 M HN 0.042 nan 8.290 nan 0.000 0.475 1721 P HA 0.109 nan 4.420 nan 0.000 0.271 1721 P C -0.315 176.867 177.300 -0.197 0.000 1.218 1721 P CA -0.105 62.941 63.100 -0.090 0.000 0.780 1721 P CB 1.151 32.826 31.700 -0.042 0.000 0.901 1722 K N 1.419 121.657 120.400 -0.270 0.000 2.211 1722 K HA -0.214 4.104 4.320 -0.003 0.000 0.204 1722 K C 1.418 177.873 176.600 -0.241 0.000 1.047 1722 K CA 1.499 57.547 56.287 -0.398 0.000 0.935 1722 K CB -0.216 32.080 32.500 -0.341 0.000 0.728 1722 K HN 0.338 nan 8.250 nan 0.000 0.452 1723 D N 0.889 121.205 120.400 -0.140 0.000 2.144 1723 D HA -0.145 4.492 4.640 -0.003 0.000 0.200 1723 D C 1.523 177.786 176.300 -0.062 0.000 0.978 1723 D CA 1.076 55.026 54.000 -0.083 0.000 0.833 1723 D CB 0.198 40.969 40.800 -0.047 0.000 0.961 1723 D HN 0.222 nan 8.370 nan 0.000 0.470 1724 E N -0.117 120.051 120.200 -0.054 0.000 2.230 1724 E HA -0.075 4.273 4.350 -0.003 0.000 0.192 1724 E C 2.071 178.658 176.600 -0.021 0.000 0.987 1724 E CA 0.005 56.396 56.400 -0.014 0.000 0.841 1724 E CB -0.127 29.586 29.700 0.022 0.000 0.783 1724 E HN 0.273 nan 8.360 nan 0.000 0.481 1725 L N 1.812 122.987 121.223 -0.080 0.000 2.093 1725 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 1725 L C 1.802 178.632 176.870 -0.068 0.000 1.085 1725 L CA 1.765 56.555 54.840 -0.083 0.000 0.755 1725 L CB -0.288 41.636 42.059 -0.226 0.000 0.904 1725 L HN -0.000 nan 8.230 nan 0.000 0.435 1726 E N -0.979 119.166 120.200 -0.091 0.000 2.150 1726 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 1726 E C 2.172 178.769 176.600 -0.006 0.000 0.985 1726 E CA 0.778 57.147 56.400 -0.050 0.000 0.814 1726 E CB -0.075 29.589 29.700 -0.060 0.000 0.752 1726 E HN 0.301 nan 8.360 nan 0.000 0.466 1727 R N 1.256 121.753 120.500 -0.005 0.000 2.066 1727 R HA -0.062 4.276 4.340 -0.003 0.000 0.232 1727 R C 2.102 178.420 176.300 0.030 0.000 1.131 1727 R CA 1.436 57.544 56.100 0.014 0.000 0.955 1727 R CB -0.394 29.915 30.300 0.015 0.000 0.851 1727 R HN 0.120 nan 8.270 nan 0.000 0.432 1728 M N -0.119 119.501 119.600 0.033 0.000 2.080 1728 M HA -0.179 4.299 4.480 -0.003 0.000 0.260 1728 M C 1.959 178.307 176.300 0.080 0.000 1.068 1728 M CA 1.828 57.157 55.300 0.048 0.000 1.109 1728 M CB -0.194 32.429 32.600 0.038 0.000 1.342 1728 M HN 0.232 nan 8.290 nan 0.000 0.405 1729 L N -0.577 120.705 121.223 0.098 0.000 2.042 1729 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 1729 L C 2.716 179.678 176.870 0.153 0.000 1.076 1729 L CA 1.363 56.309 54.840 0.176 0.000 0.749 1729 L CB -1.030 41.086 42.059 0.095 0.000 0.893 1729 L HN 0.456 nan 8.230 nan 0.000 0.432 1730 Q N 0.742 120.593 119.800 0.085 0.000 2.119 1730 Q HA -0.182 4.156 4.340 -0.003 0.000 0.201 1730 Q C 2.269 178.299 176.000 0.050 0.000 0.972 1730 Q CA 1.580 57.422 55.803 0.065 0.000 0.847 1730 Q CB -0.185 28.579 28.738 0.042 0.000 0.903 1730 Q HN 0.546 nan 8.270 nan 0.000 0.433 1731 L N -0.185 121.062 121.223 0.040 0.000 2.083 1731 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 1731 L C 2.208 179.076 176.870 -0.003 0.000 1.083 1731 L CA 0.928 55.778 54.840 0.017 0.000 0.752 1731 L CB -0.183 41.883 42.059 0.012 0.000 0.899 1731 L HN 0.261 nan 8.230 nan 0.000 0.433 1732 C N 0.222 119.517 119.300 -0.008 0.000 2.578 1732 C HA 0.309 4.767 4.460 -0.003 0.000 0.285 1732 C C 1.716 176.680 174.990 -0.043 0.000 1.297 1732 C CA 0.284 59.230 59.018 -0.120 0.000 1.690 1732 C CB -1.284 26.228 27.740 -0.380 0.000 1.773 1732 C HN 0.814 nan 8.230 nan 0.000 0.594 1733 G N 0.650 109.472 108.800 0.038 0.000 2.159 1733 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.256 1733 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.256 1733 G C 0.207 175.177 174.900 0.117 0.000 0.977 1733 G CA 0.234 45.370 45.100 0.060 0.000 0.652 1733 G HN 0.909 nan 8.290 nan 0.000 0.531 1734 A N -0.051 122.879 122.820 0.183 0.000 2.366 1734 A HA 0.690 5.008 4.320 -0.003 0.000 0.249 1734 A C 0.846 178.495 177.584 0.108 0.000 1.084 1734 A CA 0.819 52.966 52.037 0.183 0.000 0.794 1734 A CB 0.502 19.626 19.000 0.206 0.000 1.034 1734 A HN 1.064 nan 8.150 nan 0.000 0.491 1735 S N 0.813 116.567 115.700 0.089 0.000 2.409 1735 S HA 0.333 4.801 4.470 -0.003 0.000 0.308 1735 S C -0.165 174.476 174.600 0.069 0.000 1.080 1735 S CA -0.492 57.749 58.200 0.067 0.000 1.081 1735 S CB 0.394 63.628 63.200 0.057 0.000 1.009 1735 S HN 0.498 nan 8.310 nan 0.000 0.502 1736 V N 4.800 124.754 119.914 0.066 0.000 2.470 1736 V HA 0.106 4.224 4.120 -0.003 0.000 0.276 1736 V C 0.354 176.499 176.094 0.085 0.000 1.040 1736 V CA -0.402 61.939 62.300 0.068 0.000 1.008 1736 V CB 0.726 32.579 31.823 0.050 0.000 0.990 1736 V HN 0.584 nan 8.190 nan 0.000 0.477 1737 V N 7.387 127.379 119.914 0.129 0.000 2.408 1737 V HA 0.228 4.346 4.120 -0.003 0.000 0.267 1737 V C 1.201 177.457 176.094 0.271 0.000 1.047 1737 V CA -0.413 61.986 62.300 0.164 0.000 0.937 1737 V CB 1.140 33.068 31.823 0.174 0.000 0.999 1737 V HN 0.828 nan 8.190 nan 0.000 0.472 1738 K N 3.117 123.619 120.400 0.170 0.000 2.262 1738 K HA 0.191 4.509 4.320 -0.003 0.000 0.200 1738 K C 0.590 177.334 176.600 0.240 0.000 1.049 1738 K CA 0.499 56.901 56.287 0.192 0.000 0.979 1738 K CB 0.710 33.267 32.500 0.095 0.000 0.773 1738 K HN 0.796 nan 8.250 nan 0.000 0.474 1739 E N 0.080 120.309 120.200 0.048 0.000 2.375 1739 E HA 0.275 4.623 4.350 -0.003 0.000 0.280 1739 E C -1.726 174.693 176.600 -0.302 0.000 0.972 1739 E CA -0.600 55.732 56.400 -0.112 0.000 0.782 1739 E CB 1.356 31.042 29.700 -0.024 0.000 1.229 1739 E HN -0.205 nan 8.360 nan 0.000 0.439 1740 L N 3.853 124.824 121.223 -0.420 0.000 2.334 1740 L HA 0.574 4.912 4.340 -0.003 0.000 0.276 1740 L C -1.982 174.785 176.870 -0.173 0.000 1.014 1740 L CA -1.820 52.819 54.840 -0.336 0.000 0.815 1740 L CB 0.960 42.752 42.059 -0.446 0.000 1.268 1740 L HN 0.559 nan 8.230 nan 0.000 0.428 1741 P HA 0.141 nan 4.420 nan 0.000 0.276 1741 P C 0.428 177.672 177.300 -0.093 0.000 1.261 1741 P CA -0.579 62.459 63.100 -0.104 0.000 0.800 1741 P CB 1.106 32.765 31.700 -0.067 0.000 1.066 1742 L N -0.356 120.823 121.223 -0.074 0.000 2.179 1742 L HA 0.031 4.369 4.340 -0.003 0.000 0.208 1742 L C 1.892 178.742 176.870 -0.034 0.000 1.096 1742 L CA 0.858 55.668 54.840 -0.051 0.000 0.779 1742 L CB -1.545 40.493 42.059 -0.034 0.000 0.922 1742 L HN 0.543 nan 8.230 nan 0.000 0.443 1743 L N -1.564 119.640 121.223 -0.033 0.000 6.519 1743 L HA -0.476 3.862 4.340 -0.003 0.000 0.053 1743 L C 1.697 178.557 176.870 -0.017 0.000 1.992 1743 L CA 1.723 56.548 54.840 -0.024 0.000 1.661 1743 L CB -1.679 40.366 42.059 -0.023 0.000 2.744 1743 L HN 0.332 nan 8.230 nan 0.000 1.041 1744 T N -2.187 112.360 114.554 -0.013 0.000 3.098 1744 T HA -0.031 4.317 4.350 -0.003 0.000 0.266 1744 T C 1.452 176.149 174.700 -0.005 0.000 1.145 1744 T CA 1.078 63.173 62.100 -0.008 0.000 1.092 1744 T CB -0.201 68.664 68.868 -0.006 0.000 0.908 1744 T HN 0.364 nan 8.240 nan 0.000 0.526 1745 R N 1.349 121.845 120.500 -0.006 0.000 2.276 1745 R HA 0.180 4.518 4.340 -0.003 0.000 0.203 1745 R C 0.395 176.696 176.300 0.002 0.000 1.017 1745 R CA 0.016 56.116 56.100 -0.001 0.000 1.010 1745 R CB -0.790 29.509 30.300 -0.001 0.000 0.900 1745 R HN 0.473 nan 8.270 nan 0.000 0.469 1746 D N 1.373 121.771 120.400 -0.003 0.000 2.434 1746 D HA -0.051 4.587 4.640 -0.003 0.000 0.252 1746 D C 1.013 177.316 176.300 0.005 0.000 1.185 1746 D CA 0.422 54.421 54.000 -0.001 0.000 0.886 1746 D CB 1.150 41.945 40.800 -0.009 0.000 1.148 1746 D HN 0.195 nan 8.370 nan 0.000 0.483 1747 T N 0.698 115.260 114.554 0.012 0.000 3.081 1747 T HA 0.241 4.589 4.350 -0.003 0.000 0.255 1747 T C 1.400 176.109 174.700 0.014 0.000 1.113 1747 T CA 0.627 62.737 62.100 0.016 0.000 1.082 1747 T CB 0.308 69.190 68.868 0.024 0.000 0.939 1747 T HN 0.564 nan 8.240 nan 0.000 0.506 1748 G N 1.045 109.853 108.800 0.012 0.000 2.218 1748 G HA2 0.018 3.976 3.960 -0.003 0.000 0.216 1748 G HA3 0.018 3.976 3.960 -0.003 0.000 0.216 1748 G C 0.294 175.206 174.900 0.021 0.000 0.994 1748 G CA -0.211 44.894 45.100 0.008 0.000 0.637 1748 G HN 1.131 nan 8.290 nan 0.000 0.505 1749 A N 0.683 123.523 122.820 0.035 0.000 2.409 1749 A HA 0.580 4.898 4.320 -0.003 0.000 0.267 1749 A C 0.282 177.923 177.584 0.095 0.000 1.127 1749 A CA 0.285 52.356 52.037 0.056 0.000 0.795 1749 A CB -0.090 18.939 19.000 0.047 0.000 1.061 1749 A HN 0.839 nan 8.150 nan 0.000 0.502 1750 H N 4.661 123.717 119.070 -0.022 0.000 3.145 1750 H HA 0.104 4.656 4.556 -0.007 0.000 0.288 1750 H C -1.684 173.621 175.328 -0.038 0.000 0.969 1750 H CA -1.249 54.780 56.048 -0.031 0.000 1.444 1750 H CB 0.430 30.170 29.762 -0.037 0.000 1.500 1750 H HN 0.526 nan 8.280 nan 0.000 0.552 1751 P HA -0.046 nan 4.420 nan 0.000 0.267 1751 P C -0.480 176.763 177.300 -0.095 0.000 1.201 1751 P CA 0.445 63.571 63.100 0.044 0.000 0.775 1751 P CB 1.238 32.981 31.700 0.072 0.000 0.854 1752 I N 1.310 121.828 120.570 -0.087 0.000 2.418 1752 I HA 0.209 4.377 4.170 -0.003 0.000 0.287 1752 I C -0.254 175.847 176.117 -0.026 0.000 1.008 1752 I CA -1.051 60.152 61.300 -0.162 0.000 1.104 1752 I CB 2.117 39.949 38.000 -0.281 0.000 1.264 1752 I HN -0.008 nan 8.210 nan 0.000 0.438 1753 V N 7.343 127.255 119.914 -0.004 0.000 2.328 1753 V HA 0.359 4.477 4.120 -0.003 0.000 0.278 1753 V C 0.172 176.305 176.094 0.066 0.000 1.021 1753 V CA -0.576 61.784 62.300 0.101 0.000 0.838 1753 V CB 1.200 33.105 31.823 0.137 0.000 0.999 1753 V HN 0.481 nan 8.190 nan 0.000 0.447 1754 L N 6.303 127.593 121.223 0.112 0.000 2.331 1754 L HA 0.609 4.947 4.340 -0.003 0.000 0.278 1754 L C 0.069 177.015 176.870 0.127 0.000 1.106 1754 L CA -0.285 54.672 54.840 0.196 0.000 0.824 1754 L CB 1.261 43.530 42.059 0.350 0.000 1.142 1754 L HN 0.585 nan 8.230 nan 0.000 0.443 1755 V N 0.204 120.094 119.914 -0.039 0.000 3.155 1755 V HA 0.541 4.659 4.120 -0.003 0.000 0.313 1755 V C -0.130 175.599 176.094 -0.608 0.000 1.162 1755 V CA -0.895 61.197 62.300 -0.346 0.000 1.048 1755 V CB 1.392 33.115 31.823 -0.167 0.000 1.092 1755 V HN 0.938 nan 8.190 nan 0.000 0.447 1777 L N 2.775 123.946 121.223 -0.087 0.000 2.262 1777 L HA 0.787 5.125 4.340 -0.003 0.000 0.288 1777 L C -0.868 175.967 176.870 -0.057 0.000 1.035 1777 L CA -1.636 53.177 54.840 -0.045 0.000 0.820 1777 L CB 1.488 43.535 42.059 -0.019 0.000 1.204 1777 L HN 0.276 nan 8.230 nan 0.000 0.424 1778 V N 5.346 125.231 119.914 -0.047 0.000 2.735 1778 V HA 0.464 4.582 4.120 -0.003 0.000 0.310 1778 V C 0.298 176.446 176.094 0.090 0.000 1.061 1778 V CA -0.838 61.446 62.300 -0.027 0.000 0.913 1778 V CB 2.026 33.734 31.823 -0.191 0.000 1.005 1778 V HN 0.714 nan 8.190 nan 0.000 0.428 1779 M N 4.076 123.786 119.600 0.182 0.000 2.238 1779 M HA 0.093 4.571 4.480 -0.003 0.000 0.347 1779 M C 1.082 177.606 176.300 0.373 0.000 1.173 1779 M CA -0.071 55.395 55.300 0.278 0.000 1.147 1779 M CB 0.506 33.296 32.600 0.317 0.000 1.547 1779 M HN 0.974 nan 8.290 nan 0.000 0.455 1780 W N 2.322 123.688 121.300 0.110 0.000 2.421 1780 W HA -0.107 4.550 4.660 -0.005 0.000 0.270 1780 W C 0.448 177.017 176.519 0.085 0.000 1.233 1780 W CA 1.270 58.706 57.345 0.152 0.000 1.226 1780 W CB -1.262 28.363 29.460 0.276 0.000 1.121 1780 W HN 0.645 nan 8.180 nan 0.000 0.579 1781 D N 0.046 120.282 120.400 -0.273 0.000 2.271 1781 D HA -0.221 4.417 4.640 -0.003 0.000 0.207 1781 D C 1.529 177.663 176.300 -0.276 0.000 0.983 1781 D CA 2.125 55.909 54.000 -0.360 0.000 0.878 1781 D CB -0.911 39.897 40.800 0.012 0.000 0.920 1781 D HN 0.309 nan 8.370 nan 0.000 0.479 1782 W N 0.915 121.917 121.300 -0.496 0.000 2.363 1782 W HA -0.184 4.476 4.660 0.000 0.000 0.296 1782 W C 1.669 177.884 176.519 -0.506 0.000 1.212 1782 W CA 0.954 57.690 57.345 -1.015 0.000 1.260 1782 W CB -0.268 28.683 29.460 -0.847 0.000 1.131 1782 W HN -0.170 nan 8.180 nan 0.000 0.530 1783 V N 1.304 120.883 119.914 -0.560 0.000 2.379 1783 V HA -0.296 3.822 4.120 -0.003 0.000 0.245 1783 V C 2.375 178.178 176.094 -0.484 0.000 1.044 1783 V CA 1.996 63.943 62.300 -0.588 0.000 1.036 1783 V CB -0.939 30.716 31.823 -0.280 0.000 0.664 1783 V HN 0.223 nan 8.190 nan 0.000 0.453 1784 L N -0.292 120.592 121.223 -0.566 0.000 2.056 1784 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 1784 L C 2.324 179.086 176.870 -0.179 0.000 1.078 1784 L CA 1.537 56.013 54.840 -0.607 0.000 0.749 1784 L CB -0.840 40.751 42.059 -0.780 0.000 0.901 1784 L HN 0.311 nan 8.230 nan 0.000 0.433 1785 D N -0.103 120.164 120.400 -0.221 0.000 2.117 1785 D HA -0.116 4.522 4.640 -0.003 0.000 0.198 1785 D C 2.435 178.633 176.300 -0.170 0.000 0.982 1785 D CA 1.252 55.188 54.000 -0.106 0.000 0.828 1785 D CB -0.012 40.760 40.800 -0.047 0.000 0.967 1785 D HN 0.141 nan 8.370 nan 0.000 0.464 1786 S N 0.193 115.678 115.700 -0.358 0.000 2.368 1786 S HA -0.055 4.413 4.470 -0.003 0.000 0.224 1786 S C 2.194 176.622 174.600 -0.286 0.000 1.029 1786 S CA 0.502 58.483 58.200 -0.364 0.000 0.988 1786 S CB -0.055 62.826 63.200 -0.532 0.000 0.838 1786 S HN 0.265 nan 8.310 nan 0.000 0.462 1787 I N 2.109 122.549 120.570 -0.216 0.000 2.233 1787 I HA -0.168 4.000 4.170 -0.003 0.000 0.243 1787 I C 2.756 178.875 176.117 0.003 0.000 1.093 1787 I CA 1.294 62.526 61.300 -0.113 0.000 1.380 1787 I CB -0.618 37.381 38.000 -0.001 0.000 1.067 1787 I HN 0.379 nan 8.210 nan 0.000 0.413 1788 S N 1.112 116.873 115.700 0.102 0.000 2.402 1788 S HA -0.164 4.304 4.470 -0.003 0.000 0.233 1788 S C 1.611 176.252 174.600 0.067 0.000 1.030 1788 S CA 1.586 59.858 58.200 0.120 0.000 1.003 1788 S CB -0.961 62.387 63.200 0.247 0.000 0.813 1788 S HN 0.425 nan 8.310 nan 0.000 0.477 1789 V N -4.564 115.363 119.914 0.021 0.000 3.319 1789 V HA 0.444 4.562 4.120 -0.003 0.000 0.317 1789 V C 0.457 176.582 176.094 0.052 0.000 1.411 1789 V CA -0.651 61.665 62.300 0.027 0.000 1.112 1789 V CB -1.924 29.864 31.823 -0.058 0.000 1.031 1789 V HN 0.447 nan 8.190 nan 0.000 0.448 1790 Y N 1.010 121.233 120.300 -0.128 0.000 3.001 1790 Y HA -0.280 4.269 4.550 -0.003 0.000 0.199 1790 Y C 0.377 176.186 175.900 -0.152 0.000 1.320 1790 Y CA 1.205 59.205 58.100 -0.167 0.000 0.974 1790 Y CB -0.706 37.661 38.460 -0.154 0.000 1.291 1790 Y HN 0.701 nan 8.280 nan 0.000 0.465 1791 R N 1.949 122.241 120.500 -0.347 0.000 2.536 1791 R HA 0.409 4.746 4.340 -0.003 0.000 0.269 1791 R C -1.334 174.817 176.300 -0.248 0.000 1.113 1791 R CA -0.417 55.521 56.100 -0.271 0.000 0.948 1791 R CB 0.889 31.121 30.300 -0.114 0.000 1.237 1791 R HN 0.343 nan 8.270 nan 0.000 0.441 1792 C N 5.674 124.861 119.300 -0.188 0.000 2.610 1792 C HA 0.283 4.740 4.460 -0.003 0.000 0.382 1792 C C 0.506 175.561 174.990 0.109 0.000 1.287 1792 C CA -0.219 58.795 59.018 -0.005 0.000 1.640 1792 C CB -0.887 26.931 27.740 0.129 0.000 2.335 1792 C HN 0.689 nan 8.230 nan 0.000 0.577 1793 R N 3.846 124.417 120.500 0.117 0.000 2.615 1793 R HA 0.171 4.508 4.340 -0.003 0.000 0.270 1793 R C 0.279 176.860 176.300 0.467 0.000 1.081 1793 R CA -0.422 55.822 56.100 0.240 0.000 1.154 1793 R CB 0.435 30.831 30.300 0.160 0.000 1.063 1793 R HN 0.725 nan 8.270 nan 0.000 0.519 1794 D N 1.985 122.575 120.400 0.318 0.000 2.401 1794 D HA -0.043 4.595 4.640 -0.003 0.000 0.254 1794 D C 1.078 177.532 176.300 0.257 0.000 1.192 1794 D CA 0.162 54.299 54.000 0.229 0.000 0.885 1794 D CB 0.928 41.821 40.800 0.156 0.000 1.147 1794 D HN 0.397 nan 8.370 nan 0.000 0.478 1795 L N 3.429 124.667 121.223 0.025 0.000 2.141 1795 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 1795 L C 1.798 178.671 176.870 0.006 0.000 1.094 1795 L CA 0.691 55.419 54.840 -0.186 0.000 0.763 1795 L CB -0.217 41.570 42.059 -0.453 0.000 0.908 1795 L HN 0.410 nan 8.230 nan 0.000 0.437 1796 D N 0.526 120.936 120.400 0.016 0.000 2.149 1796 D HA -0.252 4.386 4.640 -0.003 0.000 0.194 1796 D C 2.164 178.472 176.300 0.013 0.000 1.001 1796 D CA 1.678 55.682 54.000 0.006 0.000 0.849 1796 D CB -0.056 40.748 40.800 0.005 0.000 0.939 1796 D HN 0.345 nan 8.370 nan 0.000 0.449 1797 A N -0.912 121.927 122.820 0.032 0.000 2.121 1797 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 1797 A C 0.999 178.421 177.584 -0.270 0.000 1.154 1797 A CA 0.934 52.886 52.037 -0.141 0.000 0.679 1797 A CB -0.499 18.356 19.000 -0.243 0.000 0.795 1797 A HN 0.361 nan 8.150 nan 0.000 0.458 1798 Y N -0.846 119.457 120.300 0.004 0.000 2.481 1798 Y HA 0.310 4.857 4.550 -0.006 0.000 0.247 1798 Y C 0.106 175.987 175.900 -0.032 0.000 1.151 1798 Y CA -1.469 56.641 58.100 0.016 0.000 1.238 1798 Y CB -0.041 38.473 38.460 0.091 0.000 1.179 1798 Y HN 0.244 nan 8.280 nan 0.000 0.524 1799 L N -0.765 120.488 121.223 0.049 0.000 2.360 1799 L HA 0.280 4.618 4.340 -0.003 0.000 0.276 1799 L C 1.058 177.928 176.870 0.001 0.000 1.121 1799 L CA -0.532 54.306 54.840 -0.005 0.000 0.845 1799 L CB -0.056 41.976 42.059 -0.045 0.000 1.143 1799 L HN 0.074 nan 8.230 nan 0.000 0.452 1800 V N -0.593 119.323 119.914 0.003 0.000 2.992 1800 V HA 0.441 4.559 4.120 -0.003 0.000 0.250 1800 V C 0.819 176.908 176.094 -0.008 0.000 1.090 1800 V CA 1.349 63.650 62.300 0.002 0.000 1.101 1800 V CB -0.731 31.095 31.823 0.005 0.000 0.743 1800 V HN 1.168 nan 8.190 nan 0.000 0.468 1801 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 1801 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 1801 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1801 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 1801 Q HN 0.000 nan 8.270 nan 0.000 0.481