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 3lqj_1_A DATA FIRST_RESID 1565 DATA SEQUENCE SGNFCPLCDK CYDDDDYESK MMQCGKCDRW VHSKCENLSD EMYEILSNLP DATA SEQUENCE ESVAYTCVNC TERHPAEWRL ALEKELQISL KQVLTALLNS RTTSHLLRYR DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXQQ PLDLEGVKRK DATA SEQUENCE MDQGNYTSVL EFSDDIVKII QAAINSDGGQ PEIKKANSMV KSFFIRQMER DATA SEQUENCE VFPWFSVKKS RFWEP 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 1565 S HA 0.000 nan 4.470 nan 0.000 0.327 1565 S C 0.000 174.671 174.600 0.117 0.000 1.055 1565 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1565 S CB 0.000 63.215 63.200 0.025 0.000 0.593 1566 G N 2.632 111.487 108.800 0.092 0.000 2.776 1566 G HA2 0.031 3.991 3.960 -0.000 0.000 0.209 1566 G HA3 0.031 3.991 3.960 -0.000 0.000 0.209 1566 G C 0.042 174.909 174.900 -0.055 0.000 1.145 1566 G CA 0.181 45.356 45.100 0.126 0.000 0.791 1566 G HN 0.361 nan 8.290 nan 0.000 0.530 1567 N N 0.982 119.591 118.700 -0.152 0.000 2.663 1567 N HA 0.370 5.110 4.740 -0.000 0.000 0.250 1567 N C -1.027 174.080 175.510 -0.671 0.000 1.129 1567 N CA -0.133 52.504 53.050 -0.688 0.000 0.995 1567 N CB -0.084 37.934 38.487 -0.782 0.000 1.324 1567 N HN 0.408 nan 8.380 nan 0.000 0.512 1568 F N -1.463 118.220 119.950 -0.445 0.000 2.615 1568 F HA 0.378 4.905 4.527 -0.000 0.000 0.312 1568 F C -0.241 175.665 175.800 0.176 0.000 1.119 1568 F CA -1.601 56.332 58.000 -0.112 0.000 0.979 1568 F CB 0.145 39.110 39.000 -0.058 0.000 1.266 1568 F HN 0.070 nan 8.300 nan 0.000 0.444 1569 C N 6.704 126.203 119.300 0.331 0.000 2.648 1569 C HA 0.299 4.758 4.460 -0.000 0.000 0.415 1569 C C -0.618 174.505 174.990 0.222 0.000 1.366 1569 C CA -1.040 58.078 59.018 0.166 0.000 1.756 1569 C CB 0.438 28.213 27.740 0.059 0.000 2.549 1569 C HN 0.789 nan 8.230 nan 0.000 0.597 1570 P HA -0.108 nan 4.420 nan 0.000 0.221 1570 P C 1.434 178.852 177.300 0.197 0.000 1.150 1570 P CA 1.553 64.758 63.100 0.174 0.000 0.800 1570 P CB 0.094 31.842 31.700 0.081 0.000 0.787 1571 L N -0.007 121.320 121.223 0.173 0.000 2.095 1571 L HA -0.067 4.272 4.340 -0.000 0.000 0.204 1571 L C 2.942 179.908 176.870 0.160 0.000 1.080 1571 L CA 1.773 56.709 54.840 0.159 0.000 0.759 1571 L CB -0.976 41.177 42.059 0.158 0.000 0.914 1571 L HN 0.139 nan 8.230 nan 0.000 0.439 1572 C N -3.318 116.100 119.300 0.195 0.000 2.865 1572 C HA 0.259 4.719 4.460 -0.000 0.000 0.280 1572 C C 1.327 176.419 174.990 0.171 0.000 1.255 1572 C CA -0.015 59.106 59.018 0.173 0.000 1.705 1572 C CB 0.219 28.078 27.740 0.199 0.000 2.080 1572 C HN 0.687 nan 8.230 nan 0.000 0.591 1573 D N 0.212 120.752 120.400 0.232 0.000 2.911 1573 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 1573 D C -0.050 176.367 176.300 0.195 0.000 1.041 1573 D CA 1.280 55.418 54.000 0.230 0.000 1.013 1573 D CB -1.155 39.701 40.800 0.094 0.000 1.093 1573 D HN 0.725 nan 8.370 nan 0.000 0.431 1574 K N 0.415 120.954 120.400 0.232 0.000 2.154 1574 K HA 0.431 4.750 4.320 -0.000 0.000 0.264 1574 K C 0.408 177.160 176.600 0.253 0.000 1.008 1574 K CA -0.450 55.958 56.287 0.200 0.000 0.937 1574 K CB 1.493 34.112 32.500 0.198 0.000 1.002 1574 K HN 0.258 nan 8.250 nan 0.000 0.469 1575 C N 2.942 122.334 119.300 0.152 0.000 2.657 1575 C HA 0.322 4.782 4.460 -0.000 0.000 0.404 1575 C C -0.677 174.390 174.990 0.127 0.000 1.291 1575 C CA -0.270 58.795 59.018 0.078 0.000 2.218 1575 C CB -0.942 26.805 27.740 0.012 0.000 2.687 1575 C HN 0.745 nan 8.230 nan 0.000 0.634 1576 Y N 1.578 121.906 120.300 0.046 0.000 2.534 1576 Y HA 0.608 5.158 4.550 -0.000 0.000 0.345 1576 Y C -0.797 175.065 175.900 -0.064 0.000 1.031 1576 Y CA -1.615 56.474 58.100 -0.019 0.000 1.022 1576 Y CB 0.498 38.898 38.460 -0.099 0.000 1.292 1576 Y HN 0.538 nan 8.280 nan 0.000 0.459 1577 D N 2.663 123.141 120.400 0.131 0.000 2.256 1577 D HA 0.086 4.725 4.640 -0.000 0.000 0.250 1577 D C 0.006 176.307 176.300 0.001 0.000 1.093 1577 D CA -0.034 53.984 54.000 0.030 0.000 0.882 1577 D CB 1.641 42.440 40.800 -0.001 0.000 1.185 1577 D HN 0.717 nan 8.370 nan 0.000 0.437 1578 D N 0.836 121.228 120.400 -0.013 0.000 2.309 1578 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 1578 D C 1.124 177.356 176.300 -0.114 0.000 0.968 1578 D CA 1.008 54.974 54.000 -0.056 0.000 0.882 1578 D CB 0.223 41.032 40.800 0.015 0.000 0.918 1578 D HN 0.535 nan 8.370 nan 0.000 0.503 1579 D N -0.704 119.663 120.400 -0.055 0.000 2.407 1579 D HA -0.084 4.555 4.640 -0.000 0.000 0.208 1579 D C 0.020 176.340 176.300 0.033 0.000 1.083 1579 D CA -0.206 53.830 54.000 0.060 0.000 0.844 1579 D CB -0.278 40.574 40.800 0.085 0.000 0.967 1579 D HN -0.006 nan 8.370 nan 0.000 0.506 1580 D N 0.771 121.096 120.400 -0.125 0.000 2.422 1580 D HA -0.053 4.587 4.640 -0.000 0.000 0.227 1580 D C -0.441 175.719 176.300 -0.233 0.000 1.190 1580 D CA -0.685 53.259 54.000 -0.094 0.000 0.905 1580 D CB -0.022 40.736 40.800 -0.070 0.000 1.034 1580 D HN 0.154 nan 8.370 nan 0.000 0.507 1581 Y N 0.820 121.055 120.300 -0.109 0.000 2.462 1581 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 1581 Y C 1.973 177.826 175.900 -0.078 0.000 1.195 1581 Y CA 0.041 58.067 58.100 -0.124 0.000 1.276 1581 Y CB 0.209 38.612 38.460 -0.094 0.000 1.082 1581 Y HN 0.534 nan 8.280 nan 0.000 0.514 1582 E N -1.711 118.503 120.200 0.023 0.000 2.474 1582 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 1582 E C 0.677 177.248 176.600 -0.048 0.000 1.041 1582 E CA 0.051 56.456 56.400 0.010 0.000 0.874 1582 E CB 0.176 29.881 29.700 0.007 0.000 0.914 1582 E HN 0.068 nan 8.360 nan 0.000 0.498 1583 S N 0.798 116.438 115.700 -0.100 0.000 2.585 1583 S HA 0.127 4.596 4.470 -0.000 0.000 0.273 1583 S C -0.192 174.304 174.600 -0.173 0.000 1.339 1583 S CA -0.385 57.735 58.200 -0.133 0.000 1.028 1583 S CB 0.647 63.753 63.200 -0.157 0.000 0.906 1583 S HN 0.129 nan 8.310 nan 0.000 0.528 1584 K N 3.745 123.988 120.400 -0.261 0.000 2.300 1584 K HA 0.404 4.724 4.320 -0.000 0.000 0.264 1584 K C -0.753 175.651 176.600 -0.327 0.000 1.083 1584 K CA 0.094 56.032 56.287 -0.581 0.000 0.958 1584 K CB 0.701 32.611 32.500 -0.983 0.000 1.318 1584 K HN 0.563 nan 8.250 nan 0.000 0.448 1585 M N 2.445 122.013 119.600 -0.054 0.000 2.593 1585 M HA 0.467 4.947 4.480 -0.000 0.000 0.290 1585 M C -1.099 175.366 176.300 0.276 0.000 1.244 1585 M CA -1.127 54.202 55.300 0.048 0.000 0.857 1585 M CB 2.204 34.762 32.600 -0.069 0.000 1.738 1585 M HN 0.264 nan 8.290 nan 0.000 0.461 1586 M N 1.296 120.877 119.600 -0.032 0.000 2.528 1586 M HA 0.431 4.911 4.480 -0.000 0.000 0.321 1586 M C -0.647 175.348 176.300 -0.509 0.000 1.153 1586 M CA -0.260 54.835 55.300 -0.341 0.000 0.951 1586 M CB 1.992 33.948 32.600 -1.073 0.000 1.705 1586 M HN 0.537 nan 8.290 nan 0.000 0.451 1587 Q N 1.185 120.530 119.800 -0.758 0.000 2.325 1587 Q HA 0.408 4.748 4.340 -0.000 0.000 0.262 1587 Q C -1.061 174.737 176.000 -0.336 0.000 0.968 1587 Q CA -0.609 54.568 55.803 -1.042 0.000 0.877 1587 Q CB 1.496 29.240 28.738 -1.656 0.000 1.253 1587 Q HN 0.938 nan 8.270 nan 0.000 0.448 1588 C N 4.012 123.192 119.300 -0.201 0.000 2.633 1588 C HA 0.269 4.729 4.460 -0.000 0.000 0.415 1588 C C 1.769 176.627 174.990 -0.221 0.000 1.393 1588 C CA 0.407 59.310 59.018 -0.191 0.000 1.700 1588 C CB -0.711 26.903 27.740 -0.211 0.000 2.541 1588 C HN 1.051 nan 8.230 nan 0.000 0.603 1589 G N 4.834 113.518 108.800 -0.193 0.000 2.679 1589 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 1589 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 1589 G C 1.577 176.403 174.900 -0.123 0.000 1.137 1589 G CA 0.390 45.402 45.100 -0.147 0.000 0.787 1589 G HN 0.797 nan 8.290 nan 0.000 0.534 1590 K N 0.168 120.488 120.400 -0.133 0.000 2.161 1590 K HA 0.043 4.363 4.320 -0.000 0.000 0.205 1590 K C 2.444 178.990 176.600 -0.090 0.000 1.035 1590 K CA 1.198 57.424 56.287 -0.101 0.000 0.970 1590 K CB -0.528 31.913 32.500 -0.099 0.000 0.866 1590 K HN 0.435 nan 8.250 nan 0.000 0.461 1591 C N 0.205 119.443 119.300 -0.103 0.000 2.926 1591 C HA 0.288 4.748 4.460 -0.000 0.000 0.272 1591 C C 0.064 174.996 174.990 -0.096 0.000 1.249 1591 C CA -0.342 58.626 59.018 -0.083 0.000 1.691 1591 C CB -0.164 27.533 27.740 -0.073 0.000 1.983 1591 C HN 0.459 nan 8.230 nan 0.000 0.615 1592 D N 0.855 121.166 120.400 -0.148 0.000 3.028 1592 D HA -0.177 4.463 4.640 -0.000 0.000 0.207 1592 D C 0.441 176.588 176.300 -0.255 0.000 1.100 1592 D CA 1.720 55.600 54.000 -0.199 0.000 0.995 1592 D CB -1.321 39.421 40.800 -0.096 0.000 1.108 1592 D HN 0.881 nan 8.370 nan 0.000 0.421 1593 R N -0.391 119.990 120.500 -0.197 0.000 2.577 1593 R HA 0.485 4.825 4.340 -0.000 0.000 0.269 1593 R C -0.350 175.785 176.300 -0.276 0.000 1.084 1593 R CA -0.442 55.587 56.100 -0.118 0.000 1.163 1593 R CB 0.613 30.877 30.300 -0.061 0.000 1.100 1593 R HN -0.050 nan 8.270 nan 0.000 0.547 1594 W N 0.883 122.095 121.300 -0.146 0.000 2.512 1594 W HA 0.506 5.166 4.660 -0.000 0.000 0.335 1594 W C -0.895 175.409 176.519 -0.359 0.000 1.088 1594 W CA -0.511 56.616 57.345 -0.365 0.000 1.236 1594 W CB 1.947 30.936 29.460 -0.785 0.000 1.307 1594 W HN 0.199 nan 8.180 nan 0.000 0.567 1595 V N 1.967 121.813 119.914 -0.113 0.000 2.638 1595 V HA 0.216 4.336 4.120 -0.000 0.000 0.306 1595 V C -0.423 175.560 176.094 -0.185 0.000 1.052 1595 V CA -1.365 60.852 62.300 -0.139 0.000 0.885 1595 V CB 1.292 33.117 31.823 0.003 0.000 0.999 1595 V HN 0.494 nan 8.190 nan 0.000 0.424 1596 H N 1.476 120.506 119.070 -0.067 0.000 2.928 1596 H HA 0.050 4.606 4.556 -0.000 0.000 0.338 1596 H C 1.441 176.696 175.328 -0.123 0.000 1.047 1596 H CA 0.907 56.894 56.048 -0.102 0.000 1.435 1596 H CB 1.117 30.847 29.762 -0.053 0.000 1.428 1596 H HN 0.772 nan 8.280 nan 0.000 0.590 1597 S N 2.724 118.399 115.700 -0.042 0.000 2.368 1597 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 1597 S C 2.021 176.609 174.600 -0.020 0.000 1.030 1597 S CA 1.666 59.816 58.200 -0.083 0.000 0.999 1597 S CB -0.066 62.996 63.200 -0.231 0.000 0.844 1597 S HN 0.781 nan 8.310 nan 0.000 0.459 1598 K N -0.136 120.242 120.400 -0.037 0.000 2.211 1598 K HA -0.028 4.291 4.320 -0.000 0.000 0.203 1598 K C 2.016 178.636 176.600 0.034 0.000 1.050 1598 K CA 1.521 57.795 56.287 -0.021 0.000 0.945 1598 K CB -0.764 31.690 32.500 -0.076 0.000 0.732 1598 K HN 0.426 nan 8.250 nan 0.000 0.451 1599 C N 1.938 121.286 119.300 0.079 0.000 2.481 1599 C HA 0.115 4.575 4.460 -0.000 0.000 0.275 1599 C C 1.636 176.706 174.990 0.133 0.000 1.419 1599 C CA 0.134 59.220 59.018 0.114 0.000 1.773 1599 C CB -0.596 27.247 27.740 0.172 0.000 1.862 1599 C HN 0.474 nan 8.230 nan 0.000 0.530 1600 E N 1.019 121.305 120.200 0.144 0.000 2.444 1600 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 1600 E C -0.024 176.699 176.600 0.204 0.000 1.041 1600 E CA 0.033 56.571 56.400 0.229 0.000 0.883 1600 E CB -0.349 29.531 29.700 0.300 0.000 1.024 1600 E HN 0.566 nan 8.360 nan 0.000 0.470 1601 N N 0.601 119.377 118.700 0.127 0.000 2.754 1601 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 1601 N C -0.471 175.101 175.510 0.103 0.000 1.093 1601 N CA 0.594 53.702 53.050 0.097 0.000 0.699 1601 N CB -1.679 36.862 38.487 0.091 0.000 1.016 1601 N HN 0.242 nan 8.380 nan 0.000 0.552 1602 L N 0.873 122.158 121.223 0.104 0.000 2.295 1602 L HA 0.327 4.666 4.340 -0.000 0.000 0.285 1602 L C 1.259 178.161 176.870 0.053 0.000 1.035 1602 L CA -0.589 54.314 54.840 0.105 0.000 0.806 1602 L CB 1.535 43.675 42.059 0.136 0.000 1.214 1602 L HN 0.164 nan 8.230 nan 0.000 0.426 1603 S N 0.184 115.915 115.700 0.052 0.000 2.614 1603 S HA 0.097 4.566 4.470 -0.000 0.000 0.265 1603 S C 0.564 175.175 174.600 0.019 0.000 1.303 1603 S CA -0.704 57.514 58.200 0.030 0.000 1.000 1603 S CB 1.180 64.404 63.200 0.040 0.000 0.935 1603 S HN 0.588 nan 8.310 nan 0.000 0.551 1604 D N 0.767 121.169 120.400 0.004 0.000 2.182 1604 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 1604 D C 1.806 178.064 176.300 -0.069 0.000 0.986 1604 D CA 1.421 55.419 54.000 -0.002 0.000 0.847 1604 D CB -0.259 40.547 40.800 0.009 0.000 0.942 1604 D HN 0.758 nan 8.370 nan 0.000 0.467 1605 E N -0.135 120.012 120.200 -0.089 0.000 2.051 1605 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 1605 E C 2.234 178.639 176.600 -0.325 0.000 0.991 1605 E CA 0.814 57.042 56.400 -0.286 0.000 0.799 1605 E CB -0.059 29.639 29.700 -0.004 0.000 0.748 1605 E HN 0.315 nan 8.360 nan 0.000 0.449 1606 M N -0.312 119.230 119.600 -0.097 0.000 2.159 1606 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 1606 M C 2.271 178.538 176.300 -0.055 0.000 1.063 1606 M CA 1.287 56.567 55.300 -0.035 0.000 1.110 1606 M CB -0.458 32.180 32.600 0.064 0.000 1.374 1606 M HN 0.166 nan 8.290 nan 0.000 0.411 1607 Y N 1.815 122.009 120.300 -0.177 0.000 2.165 1607 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 1607 Y C 2.334 178.075 175.900 -0.265 0.000 1.155 1607 Y CA 1.665 59.651 58.100 -0.189 0.000 1.164 1607 Y CB -0.121 38.243 38.460 -0.161 0.000 0.978 1607 Y HN 0.179 nan 8.280 nan 0.000 0.513 1608 E N 0.220 120.144 120.200 -0.460 0.000 2.072 1608 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 1608 E C 2.406 178.613 176.600 -0.656 0.000 0.985 1608 E CA 1.473 57.409 56.400 -0.772 0.000 0.801 1608 E CB -0.363 28.414 29.700 -1.538 0.000 0.750 1608 E HN 0.585 nan 8.360 nan 0.000 0.452 1609 I N 1.035 121.306 120.570 -0.497 0.000 2.226 1609 I HA -0.265 3.904 4.170 -0.000 0.000 0.245 1609 I C 2.576 178.643 176.117 -0.083 0.000 1.100 1609 I CA 0.816 62.055 61.300 -0.103 0.000 1.374 1609 I CB -0.230 37.798 38.000 0.047 0.000 1.057 1609 I HN 0.067 nan 8.210 nan 0.000 0.413 1610 L N 0.050 121.185 121.223 -0.147 0.000 2.046 1610 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 1610 L C 2.419 179.174 176.870 -0.192 0.000 1.077 1610 L CA 1.330 56.090 54.840 -0.133 0.000 0.747 1610 L CB -0.313 41.638 42.059 -0.180 0.000 0.896 1610 L HN 0.202 nan 8.230 nan 0.000 0.432 1611 S N -0.402 115.105 115.700 -0.321 0.000 2.595 1611 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 1611 S C 1.176 175.708 174.600 -0.115 0.000 0.974 1611 S CA 0.699 58.735 58.200 -0.273 0.000 0.942 1611 S CB -0.259 62.710 63.200 -0.384 0.000 0.766 1611 S HN 0.435 nan 8.310 nan 0.000 0.536 1612 N N -0.054 118.608 118.700 -0.064 0.000 2.210 1612 N HA 0.295 5.034 4.740 -0.000 0.000 0.203 1612 N C -0.001 175.522 175.510 0.022 0.000 1.175 1612 N CA -0.082 52.982 53.050 0.023 0.000 0.894 1612 N CB 0.259 38.817 38.487 0.118 0.000 1.041 1612 N HN 0.222 nan 8.380 nan 0.000 0.506 1613 L N 2.193 123.420 121.223 0.006 0.000 2.483 1613 L HA 0.119 4.458 4.340 -0.000 0.000 0.277 1613 L C -1.595 175.281 176.870 0.010 0.000 1.248 1613 L CA -0.770 54.082 54.840 0.020 0.000 0.825 1613 L CB -0.329 41.747 42.059 0.029 0.000 1.096 1613 L HN 0.086 nan 8.230 nan 0.000 0.512 1614 P HA 0.017 nan 4.420 nan 0.000 0.272 1614 P C 0.102 177.404 177.300 0.003 0.000 1.223 1614 P CA -0.311 62.793 63.100 0.007 0.000 0.784 1614 P CB 0.707 32.411 31.700 0.008 0.000 0.923 1615 E N 0.915 121.115 120.200 -0.001 0.000 2.333 1615 E HA -0.146 4.204 4.350 -0.000 0.000 0.200 1615 E C 1.282 177.878 176.600 -0.006 0.000 1.010 1615 E CA 1.087 57.483 56.400 -0.006 0.000 0.841 1615 E CB -0.117 29.580 29.700 -0.005 0.000 0.757 1615 E HN 0.352 nan 8.360 nan 0.000 0.508 1616 S N -0.636 115.064 115.700 -0.001 0.000 2.489 1616 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 1616 S C 0.344 174.948 174.600 0.006 0.000 0.995 1616 S CA 0.195 58.395 58.200 0.000 0.000 0.934 1616 S CB 0.663 63.864 63.200 0.002 0.000 0.771 1616 S HN 0.007 nan 8.310 nan 0.000 0.522 1617 V N 2.569 122.491 119.914 0.014 0.000 2.277 1617 V HA 0.599 4.719 4.120 -0.000 0.000 0.269 1617 V C 0.118 176.230 176.094 0.029 0.000 1.036 1617 V CA -0.907 61.413 62.300 0.034 0.000 0.821 1617 V CB 0.301 32.158 31.823 0.057 0.000 1.052 1617 V HN 0.326 nan 8.190 nan 0.000 0.462 1618 A N 4.636 127.465 122.820 0.015 0.000 2.327 1618 A HA 0.639 4.959 4.320 -0.000 0.000 0.283 1618 A C -0.635 176.938 177.584 -0.018 0.000 1.127 1618 A CA -0.388 51.638 52.037 -0.018 0.000 0.810 1618 A CB 0.403 19.372 19.000 -0.053 0.000 1.066 1618 A HN 0.794 nan 8.150 nan 0.000 0.492 1619 Y N 1.455 121.627 120.300 -0.214 0.000 2.379 1619 Y HA 0.472 5.022 4.550 -0.000 0.000 0.337 1619 Y C 0.323 176.042 175.900 -0.301 0.000 1.238 1619 Y CA 0.747 58.582 58.100 -0.442 0.000 1.405 1619 Y CB 0.858 38.966 38.460 -0.587 0.000 1.310 1619 Y HN 0.575 nan 8.280 nan 0.000 0.569 1620 T N 6.129 119.864 114.554 -1.365 0.000 2.991 1620 T HA 0.371 4.721 4.350 -0.000 0.000 0.303 1620 T C -0.927 173.205 174.700 -0.947 0.000 1.015 1620 T CA -0.619 60.993 62.100 -0.815 0.000 1.007 1620 T CB -0.403 68.330 68.868 -0.226 0.000 1.034 1620 T HN 1.015 nan 8.240 nan 0.000 0.446 1621 C N 3.690 122.618 119.300 -0.620 0.000 2.705 1621 C HA 0.479 4.939 4.460 -0.000 0.000 0.382 1621 C C 2.163 177.134 174.990 -0.032 0.000 1.322 1621 C CA -0.550 58.337 59.018 -0.219 0.000 2.290 1621 C CB -0.752 26.952 27.740 -0.061 0.000 2.650 1621 C HN 0.761 nan 8.230 nan 0.000 0.695 1622 V N 2.712 122.689 119.914 0.105 0.000 2.231 1622 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 1622 V C 2.540 178.712 176.094 0.130 0.000 1.058 1622 V CA 2.769 65.174 62.300 0.175 0.000 1.022 1622 V CB -0.814 31.114 31.823 0.175 0.000 0.640 1622 V HN 0.907 nan 8.190 nan 0.000 0.445 1623 N N -0.881 117.866 118.700 0.078 0.000 2.309 1623 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 1623 N C 1.577 177.097 175.510 0.017 0.000 1.018 1623 N CA 1.674 54.758 53.050 0.056 0.000 0.876 1623 N CB -0.502 38.011 38.487 0.043 0.000 0.972 1623 N HN 0.467 nan 8.380 nan 0.000 0.434 1624 C N 0.647 119.935 119.300 -0.019 0.000 2.562 1624 C HA 0.092 4.552 4.460 -0.000 0.000 0.266 1624 C C 0.882 175.827 174.990 -0.075 0.000 1.382 1624 C CA -0.015 58.970 59.018 -0.055 0.000 1.742 1624 C CB -0.969 26.716 27.740 -0.091 0.000 1.812 1624 C HN 0.250 nan 8.230 nan 0.000 0.559 1625 T N 1.338 115.846 114.554 -0.077 0.000 2.737 1625 T HA 0.072 4.422 4.350 -0.000 0.000 0.296 1625 T C 0.825 175.407 174.700 -0.197 0.000 0.922 1625 T CA 0.321 62.315 62.100 -0.176 0.000 1.079 1625 T CB 1.387 70.086 68.868 -0.281 0.000 0.892 1625 T HN 0.385 nan 8.240 nan 0.000 0.514 1626 E N 3.134 123.233 120.200 -0.169 0.000 2.033 1626 E HA 0.004 4.354 4.350 -0.000 0.000 0.189 1626 E C 0.384 176.900 176.600 -0.139 0.000 0.979 1626 E CA 1.110 57.444 56.400 -0.110 0.000 0.802 1626 E CB 0.402 30.058 29.700 -0.073 0.000 0.763 1626 E HN 0.341 nan 8.360 nan 0.000 0.449 1627 R N 0.540 120.925 120.500 -0.192 0.000 2.445 1627 R HA 0.385 4.724 4.340 -0.000 0.000 0.308 1627 R C -0.844 175.287 176.300 -0.282 0.000 0.961 1627 R CA -0.537 55.472 56.100 -0.151 0.000 0.862 1627 R CB 0.902 31.150 30.300 -0.086 0.000 1.144 1627 R HN 0.240 nan 8.270 nan 0.000 0.447 1628 H N 1.226 120.270 119.070 -0.044 0.000 2.499 1628 H HA 0.400 4.955 4.556 -0.000 0.000 0.340 1628 H C -1.663 173.626 175.328 -0.066 0.000 1.148 1628 H CA -1.443 54.567 56.048 -0.063 0.000 1.215 1628 H CB 0.568 30.300 29.762 -0.050 0.000 1.529 1628 H HN 0.319 nan 8.280 nan 0.000 0.510 1629 P HA 0.204 nan 4.420 nan 0.000 0.269 1629 P C -0.798 176.409 177.300 -0.156 0.000 1.209 1629 P CA -0.514 62.568 63.100 -0.029 0.000 0.776 1629 P CB 0.568 32.215 31.700 -0.089 0.000 0.876 1630 A N 1.883 124.558 122.820 -0.242 0.000 2.540 1630 A HA 0.020 4.340 4.320 -0.000 0.000 0.239 1630 A C 1.562 178.935 177.584 -0.351 0.000 1.061 1630 A CA -0.007 51.823 52.037 -0.346 0.000 0.758 1630 A CB 0.033 18.775 19.000 -0.430 0.000 0.991 1630 A HN 0.684 nan 8.150 nan 0.000 0.502 1631 E N 2.642 122.734 120.200 -0.180 0.000 2.118 1631 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 1631 E C 1.728 178.300 176.600 -0.046 0.000 0.992 1631 E CA 2.376 58.719 56.400 -0.096 0.000 0.804 1631 E CB -0.291 29.391 29.700 -0.029 0.000 0.741 1631 E HN 0.878 nan 8.360 nan 0.000 0.458 1632 W N 0.684 121.966 121.300 -0.030 0.000 2.374 1632 W HA -0.119 4.541 4.660 -0.000 0.000 0.288 1632 W C 1.628 178.167 176.519 0.034 0.000 1.218 1632 W CA 0.875 58.226 57.345 0.010 0.000 1.245 1632 W CB -0.797 28.688 29.460 0.042 0.000 1.126 1632 W HN 0.035 nan 8.180 nan 0.000 0.545 1633 R N 0.562 120.623 120.500 -0.732 0.000 2.062 1633 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 1633 R C 2.494 178.652 176.300 -0.236 0.000 1.136 1633 R CA 1.755 57.445 56.100 -0.684 0.000 0.948 1633 R CB -0.883 28.890 30.300 -0.879 0.000 0.845 1633 R HN 0.118 nan 8.270 nan 0.000 0.430 1634 L N 0.869 121.977 121.223 -0.191 0.000 2.046 1634 L HA -0.080 4.259 4.340 -0.000 0.000 0.208 1634 L C 2.214 179.068 176.870 -0.028 0.000 1.077 1634 L CA 1.868 56.654 54.840 -0.090 0.000 0.747 1634 L CB -0.671 41.341 42.059 -0.079 0.000 0.896 1634 L HN 0.146 nan 8.230 nan 0.000 0.432 1635 A N -0.745 122.076 122.820 0.002 0.000 1.902 1635 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 1635 A C 2.237 179.865 177.584 0.072 0.000 1.181 1635 A CA 1.914 53.979 52.037 0.046 0.000 0.623 1635 A CB -0.980 18.068 19.000 0.080 0.000 0.818 1635 A HN 0.474 nan 8.150 nan 0.000 0.443 1636 L N -0.093 121.195 121.223 0.109 0.000 2.017 1636 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 1636 L C 2.341 179.263 176.870 0.086 0.000 1.073 1636 L CA 2.646 57.567 54.840 0.135 0.000 0.745 1636 L CB -0.630 41.566 42.059 0.227 0.000 0.894 1636 L HN 0.494 nan 8.230 nan 0.000 0.432 1637 E N 0.263 120.491 120.200 0.047 0.000 2.058 1637 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 1637 E C 2.133 178.754 176.600 0.035 0.000 0.997 1637 E CA 1.668 58.087 56.400 0.032 0.000 0.801 1637 E CB -0.049 29.652 29.700 0.002 0.000 0.746 1637 E HN 0.583 nan 8.360 nan 0.000 0.450 1638 K N 0.280 120.696 120.400 0.027 0.000 2.057 1638 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 1638 K C 2.209 178.829 176.600 0.034 0.000 1.049 1638 K CA 1.366 57.667 56.287 0.024 0.000 0.931 1638 K CB -0.150 32.360 32.500 0.015 0.000 0.714 1638 K HN -0.018 nan 8.250 nan 0.000 0.440 1639 E N 1.523 121.754 120.200 0.051 0.000 2.058 1639 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 1639 E C 1.828 178.482 176.600 0.090 0.000 0.997 1639 E CA 0.967 57.404 56.400 0.063 0.000 0.801 1639 E CB -0.239 29.510 29.700 0.082 0.000 0.746 1639 E HN 0.156 nan 8.360 nan 0.000 0.450 1640 L N 0.480 121.769 121.223 0.110 0.000 1.994 1640 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 1640 L C 2.086 179.003 176.870 0.078 0.000 1.071 1640 L CA 1.876 56.801 54.840 0.141 0.000 0.745 1640 L CB -0.677 41.442 42.059 0.100 0.000 0.892 1640 L HN 0.117 nan 8.230 nan 0.000 0.431 1641 Q N -0.160 119.663 119.800 0.038 0.000 2.124 1641 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 1641 Q C 2.399 178.389 176.000 -0.017 0.000 0.977 1641 Q CA 2.134 57.941 55.803 0.006 0.000 0.850 1641 Q CB -0.417 28.331 28.738 0.017 0.000 0.901 1641 Q HN 0.637 nan 8.270 nan 0.000 0.429 1642 I N 0.434 121.001 120.570 -0.005 0.000 2.315 1642 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 1642 I C 2.121 178.204 176.117 -0.056 0.000 1.117 1642 I CA 0.841 62.127 61.300 -0.023 0.000 1.404 1642 I CB -0.144 37.848 38.000 -0.013 0.000 1.071 1642 I HN 0.045 nan 8.210 nan 0.000 0.419 1643 S N 0.877 116.545 115.700 -0.054 0.000 2.368 1643 S HA -0.059 4.410 4.470 -0.000 0.000 0.224 1643 S C 1.997 176.502 174.600 -0.159 0.000 1.029 1643 S CA 1.073 59.179 58.200 -0.156 0.000 0.988 1643 S CB -0.286 62.790 63.200 -0.207 0.000 0.838 1643 S HN 0.332 nan 8.310 nan 0.000 0.462 1644 L N 1.265 122.417 121.223 -0.118 0.000 2.046 1644 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 1644 L C 2.591 179.250 176.870 -0.351 0.000 1.077 1644 L CA 1.265 55.836 54.840 -0.449 0.000 0.747 1644 L CB -0.421 41.261 42.059 -0.627 0.000 0.896 1644 L HN 0.270 nan 8.230 nan 0.000 0.432 1645 K N 0.065 120.363 120.400 -0.169 0.000 2.097 1645 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 1645 K C 2.182 178.756 176.600 -0.043 0.000 1.050 1645 K CA 1.245 57.489 56.287 -0.071 0.000 0.938 1645 K CB 0.019 32.500 32.500 -0.032 0.000 0.718 1645 K HN 0.248 nan 8.250 nan 0.000 0.442 1646 Q N 0.321 120.079 119.800 -0.070 0.000 2.061 1646 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 1646 Q C 1.897 177.876 176.000 -0.035 0.000 0.984 1646 Q CA 2.030 57.798 55.803 -0.058 0.000 0.846 1646 Q CB 0.067 28.742 28.738 -0.104 0.000 0.902 1646 Q HN 0.189 nan 8.270 nan 0.000 0.421 1647 V N 0.780 120.669 119.914 -0.043 0.000 2.270 1647 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 1647 V C 2.312 178.476 176.094 0.116 0.000 1.043 1647 V CA 1.552 63.875 62.300 0.038 0.000 1.014 1647 V CB -0.733 31.182 31.823 0.153 0.000 0.645 1647 V HN 0.409 nan 8.190 nan 0.000 0.447 1648 L N 0.201 121.536 121.223 0.188 0.000 2.042 1648 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 1648 L C 2.481 179.412 176.870 0.100 0.000 1.076 1648 L CA 2.533 57.491 54.840 0.196 0.000 0.749 1648 L CB -1.094 41.102 42.059 0.227 0.000 0.893 1648 L HN 0.368 nan 8.230 nan 0.000 0.432 1649 T N -0.223 114.374 114.554 0.072 0.000 2.720 1649 T HA -0.207 4.142 4.350 -0.000 0.000 0.268 1649 T C 1.876 176.627 174.700 0.085 0.000 1.037 1649 T CA 1.437 63.576 62.100 0.065 0.000 1.144 1649 T CB -0.519 68.377 68.868 0.046 0.000 0.864 1649 T HN 0.556 nan 8.240 nan 0.000 0.444 1650 A N 0.922 123.792 122.820 0.084 0.000 1.898 1650 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 1650 A C 2.306 180.017 177.584 0.211 0.000 1.181 1650 A CA 1.057 53.187 52.037 0.155 0.000 0.620 1650 A CB -0.765 18.306 19.000 0.118 0.000 0.819 1650 A HN 0.468 nan 8.150 nan 0.000 0.442 1651 L N -0.695 120.569 121.223 0.067 0.000 2.046 1651 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 1651 L C 2.558 179.516 176.870 0.146 0.000 1.077 1651 L CA 1.060 55.956 54.840 0.094 0.000 0.747 1651 L CB -0.440 41.612 42.059 -0.012 0.000 0.896 1651 L HN 0.388 nan 8.230 nan 0.000 0.432 1652 L N -0.453 120.832 121.223 0.102 0.000 2.056 1652 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 1652 L C 1.517 178.446 176.870 0.097 0.000 1.078 1652 L CA 0.904 55.794 54.840 0.083 0.000 0.749 1652 L CB -0.425 41.674 42.059 0.066 0.000 0.901 1652 L HN 0.332 nan 8.230 nan 0.000 0.433 1653 N N -0.408 118.362 118.700 0.116 0.000 2.421 1653 N HA -0.012 4.728 4.740 -0.000 0.000 0.201 1653 N C 0.252 175.833 175.510 0.118 0.000 1.198 1653 N CA 0.160 53.272 53.050 0.103 0.000 0.838 1653 N CB 0.201 38.743 38.487 0.092 0.000 1.011 1653 N HN 0.060 nan 8.380 nan 0.000 0.463 1654 S N 0.280 116.076 115.700 0.160 0.000 2.541 1654 S HA 0.287 4.757 4.470 -0.000 0.000 0.283 1654 S C 1.224 175.875 174.600 0.085 0.000 1.196 1654 S CA -0.788 57.489 58.200 0.129 0.000 1.062 1654 S CB 1.170 64.514 63.200 0.241 0.000 1.009 1654 S HN 0.303 nan 8.310 nan 0.000 0.502 1655 R N 1.882 122.404 120.500 0.037 0.000 2.280 1655 R HA 0.038 4.377 4.340 -0.000 0.000 0.207 1655 R C 1.558 177.895 176.300 0.062 0.000 1.043 1655 R CA 1.491 57.615 56.100 0.041 0.000 1.006 1655 R CB -1.183 29.125 30.300 0.014 0.000 0.885 1655 R HN 0.636 nan 8.270 nan 0.000 0.467 1656 T N -3.278 111.316 114.554 0.066 0.000 3.081 1656 T HA 0.005 4.355 4.350 -0.000 0.000 0.250 1656 T C 1.483 176.312 174.700 0.215 0.000 1.100 1656 T CA 0.570 62.739 62.100 0.115 0.000 1.038 1656 T CB 0.093 69.002 68.868 0.068 0.000 0.962 1656 T HN 0.374 nan 8.240 nan 0.000 0.516 1657 T N -0.598 114.059 114.554 0.171 0.000 3.054 1657 T HA 0.168 4.518 4.350 -0.000 0.000 0.255 1657 T C 2.041 176.764 174.700 0.038 0.000 1.035 1657 T CA 0.449 62.604 62.100 0.092 0.000 0.941 1657 T CB -0.278 68.647 68.868 0.096 0.000 1.026 1657 T HN 0.442 nan 8.240 nan 0.000 0.533 1658 S N 2.972 118.747 115.700 0.125 0.000 2.407 1658 S HA -0.301 4.169 4.470 -0.000 0.000 0.235 1658 S C 1.962 176.624 174.600 0.104 0.000 1.036 1658 S CA 1.510 59.772 58.200 0.103 0.000 1.013 1658 S CB -1.141 62.125 63.200 0.109 0.000 0.820 1658 S HN 0.908 nan 8.310 nan 0.000 0.476 1659 H N 0.922 120.013 119.070 0.035 0.000 2.547 1659 H HA 0.314 4.870 4.556 -0.000 0.000 0.266 1659 H C 1.242 176.591 175.328 0.035 0.000 0.988 1659 H CA 0.331 56.397 56.048 0.031 0.000 1.147 1659 H CB -0.371 29.408 29.762 0.029 0.000 1.365 1659 H HN 0.469 nan 8.280 nan 0.000 0.589 1660 L N 0.640 121.650 121.223 -0.354 0.000 2.808 1660 L HA 0.201 4.541 4.340 -0.000 0.000 0.246 1660 L C 1.883 178.688 176.870 -0.109 0.000 1.153 1660 L CA -0.087 54.596 54.840 -0.262 0.000 0.956 1660 L CB 0.337 42.181 42.059 -0.359 0.000 1.270 1660 L HN 0.077 nan 8.230 nan 0.000 0.528 1661 L N -0.222 120.967 121.223 -0.057 0.000 2.072 1661 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 1661 L C 1.287 178.162 176.870 0.009 0.000 1.079 1661 L CA 1.161 55.992 54.840 -0.015 0.000 0.752 1661 L CB -0.077 41.987 42.059 0.009 0.000 0.906 1661 L HN 0.230 nan 8.230 nan 0.000 0.436 1662 R N -0.788 119.727 120.500 0.024 0.000 2.532 1662 R HA 0.213 4.553 4.340 -0.000 0.000 0.297 1662 R C -1.282 175.070 176.300 0.087 0.000 0.984 1662 R CA -0.710 55.420 56.100 0.051 0.000 0.884 1662 R CB 1.408 31.727 30.300 0.032 0.000 1.182 1662 R HN -0.150 nan 8.270 nan 0.000 0.442 1663 Y N 4.592 124.878 120.300 -0.022 0.000 2.346 1663 Y HA 0.316 4.866 4.550 -0.001 0.000 0.330 1663 Y C -0.560 175.335 175.900 -0.008 0.000 1.178 1663 Y CA 0.188 58.277 58.100 -0.019 0.000 1.331 1663 Y CB 0.603 39.047 38.460 -0.027 0.000 1.253 1663 Y HN 0.729 nan 8.280 nan 0.000 0.529 1704 Q N 1.249 120.981 119.800 -0.114 0.000 2.932 1704 Q HA 0.361 4.701 4.340 -0.000 0.000 0.248 1704 Q C -2.571 173.339 176.000 -0.150 0.000 0.982 1704 Q CA -1.755 53.966 55.803 -0.137 0.000 0.730 1704 Q CB 1.233 29.885 28.738 -0.144 0.000 1.249 1704 Q HN 0.255 nan 8.270 nan 0.000 0.476 1705 P HA -0.005 nan 4.420 nan 0.000 0.264 1705 P C -0.194 176.995 177.300 -0.185 0.000 1.193 1705 P CA 0.001 63.023 63.100 -0.129 0.000 0.763 1705 P CB 0.748 32.402 31.700 -0.077 0.000 0.810 1706 L N 1.724 122.814 121.223 -0.222 0.000 2.607 1706 L HA 0.229 4.569 4.340 -0.000 0.000 0.228 1706 L C 0.319 177.084 176.870 -0.175 0.000 1.123 1706 L CA 0.567 55.221 54.840 -0.309 0.000 0.890 1706 L CB -0.635 41.016 42.059 -0.680 0.000 1.103 1706 L HN 0.442 nan 8.230 nan 0.000 0.468 1707 D N -3.497 116.840 120.400 -0.105 0.000 2.615 1707 D HA 0.248 4.888 4.640 -0.000 0.000 0.267 1707 D C 0.629 176.890 176.300 -0.065 0.000 1.236 1707 D CA -0.779 53.187 54.000 -0.056 0.000 0.839 1707 D CB 0.372 41.187 40.800 0.024 0.000 1.380 1707 D HN -0.234 nan 8.370 nan 0.000 0.433 1708 L N -0.204 120.979 121.223 -0.066 0.000 2.131 1708 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 1708 L C 1.881 178.747 176.870 -0.007 0.000 1.092 1708 L CA 1.269 56.075 54.840 -0.055 0.000 0.759 1708 L CB -0.499 41.525 42.059 -0.058 0.000 0.903 1708 L HN 0.526 nan 8.230 nan 0.000 0.435 1709 E N 0.167 120.370 120.200 0.004 0.000 2.204 1709 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 1709 E C 2.207 178.820 176.600 0.022 0.000 0.989 1709 E CA 0.879 57.292 56.400 0.020 0.000 0.824 1709 E CB -0.148 29.565 29.700 0.022 0.000 0.756 1709 E HN 0.570 nan 8.360 nan 0.000 0.477 1710 G N 0.675 109.480 108.800 0.008 0.000 2.408 1710 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 1710 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 1710 G C 1.708 176.625 174.900 0.028 0.000 1.156 1710 G CA 0.208 45.308 45.100 0.001 0.000 0.793 1710 G HN 0.096 nan 8.290 nan 0.000 0.535 1711 V N 0.843 120.784 119.914 0.046 0.000 2.427 1711 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 1711 V C 2.778 179.005 176.094 0.221 0.000 1.051 1711 V CA 1.754 64.148 62.300 0.156 0.000 1.048 1711 V CB -0.260 31.602 31.823 0.064 0.000 0.666 1711 V HN 0.214 nan 8.190 nan 0.000 0.456 1712 K N 0.431 120.909 120.400 0.130 0.000 2.032 1712 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 1712 K C 2.360 179.022 176.600 0.103 0.000 1.048 1712 K CA 1.688 58.047 56.287 0.121 0.000 0.927 1712 K CB -0.227 32.318 32.500 0.074 0.000 0.712 1712 K HN 0.379 nan 8.250 nan 0.000 0.441 1713 R N 0.335 120.875 120.500 0.066 0.000 2.090 1713 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 1713 R C 2.440 178.753 176.300 0.022 0.000 1.110 1713 R CA 1.168 57.290 56.100 0.036 0.000 0.973 1713 R CB -0.168 30.141 30.300 0.014 0.000 0.869 1713 R HN 0.176 nan 8.270 nan 0.000 0.440 1714 K N 0.799 121.207 120.400 0.015 0.000 2.147 1714 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 1714 K C 2.083 178.642 176.600 -0.069 0.000 1.049 1714 K CA 1.224 57.453 56.287 -0.096 0.000 0.936 1714 K CB 0.034 32.408 32.500 -0.210 0.000 0.722 1714 K HN 0.089 nan 8.250 nan 0.000 0.446 1715 M N 0.643 120.350 119.600 0.178 0.000 2.098 1715 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 1715 M C 0.999 177.376 176.300 0.128 0.000 1.072 1715 M CA 1.753 57.231 55.300 0.297 0.000 1.133 1715 M CB -0.002 32.818 32.600 0.367 0.000 1.344 1715 M HN 0.060 nan 8.290 nan 0.000 0.414 1716 D N 0.471 120.924 120.400 0.088 0.000 2.221 1716 D HA -0.180 4.460 4.640 -0.000 0.000 0.204 1716 D C 1.445 177.761 176.300 0.027 0.000 0.982 1716 D CA 1.221 55.251 54.000 0.050 0.000 0.857 1716 D CB -0.284 40.541 40.800 0.041 0.000 0.934 1716 D HN 0.612 nan 8.370 nan 0.000 0.475 1717 Q N -0.488 119.319 119.800 0.012 0.000 2.365 1717 Q HA 0.241 4.580 4.340 -0.000 0.000 0.203 1717 Q C 0.983 176.974 176.000 -0.015 0.000 0.929 1717 Q CA 0.281 56.079 55.803 -0.009 0.000 0.948 1717 Q CB 0.611 29.333 28.738 -0.027 0.000 1.043 1717 Q HN 0.218 nan 8.270 nan 0.000 0.505 1718 G N 1.499 110.301 108.800 0.003 0.000 2.198 1718 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 1718 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 1718 G C 0.370 175.256 174.900 -0.024 0.000 1.025 1718 G CA 0.526 45.630 45.100 0.008 0.000 0.769 1718 G HN 0.369 nan 8.290 nan 0.000 0.507 1719 N N -1.082 117.560 118.700 -0.095 0.000 2.463 1719 N HA 0.154 4.894 4.740 -0.000 0.000 0.181 1719 N C 0.153 175.528 175.510 -0.226 0.000 1.078 1719 N CA 0.457 53.393 53.050 -0.190 0.000 0.902 1719 N CB 0.055 38.364 38.487 -0.297 0.000 0.970 1719 N HN 0.543 nan 8.380 nan 0.000 0.451 1720 Y N -0.331 119.985 120.300 0.027 0.000 2.367 1720 Y HA 0.195 4.744 4.550 -0.000 0.000 0.342 1720 Y C 1.429 177.337 175.900 0.013 0.000 0.979 1720 Y CA -0.649 57.472 58.100 0.035 0.000 1.161 1720 Y CB 1.154 39.646 38.460 0.055 0.000 1.155 1720 Y HN -0.005 nan 8.280 nan 0.000 0.503 1721 T N -2.410 112.246 114.554 0.170 0.000 3.044 1721 T HA 0.280 4.630 4.350 -0.000 0.000 0.260 1721 T C 0.196 174.949 174.700 0.088 0.000 1.019 1721 T CA 0.224 62.384 62.100 0.099 0.000 0.921 1721 T CB -0.116 68.792 68.868 0.066 0.000 1.053 1721 T HN 0.451 nan 8.240 nan 0.000 0.533 1722 S N -0.613 115.152 115.700 0.108 0.000 2.607 1722 S HA 0.609 5.078 4.470 -0.000 0.000 0.273 1722 S C 0.617 175.199 174.600 -0.030 0.000 1.148 1722 S CA -0.541 57.691 58.200 0.053 0.000 0.833 1722 S CB 1.621 64.873 63.200 0.086 0.000 1.130 1722 S HN -0.114 nan 8.310 nan 0.000 0.470 1723 V N 1.225 121.031 119.914 -0.179 0.000 2.453 1723 V HA -0.050 4.069 4.120 -0.000 0.000 0.247 1723 V C 2.315 178.178 176.094 -0.385 0.000 1.048 1723 V CA 1.665 63.655 62.300 -0.518 0.000 1.049 1723 V CB -0.877 30.327 31.823 -1.032 0.000 0.672 1723 V HN 0.814 nan 8.190 nan 0.000 0.457 1724 L N 0.534 121.689 121.223 -0.115 0.000 2.012 1724 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 1724 L C 2.398 179.361 176.870 0.154 0.000 1.073 1724 L CA 2.302 57.231 54.840 0.149 0.000 0.748 1724 L CB -0.687 41.538 42.059 0.277 0.000 0.891 1724 L HN 0.426 nan 8.230 nan 0.000 0.431 1725 E N -1.472 118.822 120.200 0.157 0.000 2.072 1725 E HA -0.276 4.074 4.350 -0.000 0.000 0.191 1725 E C 2.169 178.887 176.600 0.197 0.000 0.985 1725 E CA 1.287 57.809 56.400 0.204 0.000 0.801 1725 E CB -0.321 29.538 29.700 0.264 0.000 0.750 1725 E HN 0.528 nan 8.360 nan 0.000 0.452 1726 F N 0.874 120.767 119.950 -0.096 0.000 2.102 1726 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 1726 F C 2.566 178.249 175.800 -0.195 0.000 1.105 1726 F CA 1.854 59.560 58.000 -0.490 0.000 1.239 1726 F CB -0.714 37.861 39.000 -0.708 0.000 0.991 1726 F HN -0.020 nan 8.300 nan 0.000 0.474 1727 S N -0.014 115.646 115.700 -0.067 0.000 2.356 1727 S HA -0.215 4.254 4.470 -0.000 0.000 0.223 1727 S C 1.872 176.460 174.600 -0.019 0.000 1.032 1727 S CA 1.854 60.095 58.200 0.069 0.000 1.005 1727 S CB -0.700 62.650 63.200 0.250 0.000 0.867 1727 S HN 0.499 nan 8.310 nan 0.000 0.449 1728 D N 1.220 121.640 120.400 0.034 0.000 2.149 1728 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 1728 D C 1.655 177.778 176.300 -0.295 0.000 0.990 1728 D CA 1.203 55.203 54.000 0.001 0.000 0.839 1728 D CB -0.621 40.297 40.800 0.197 0.000 0.948 1728 D HN 0.431 nan 8.370 nan 0.000 0.460 1729 D N -0.016 120.223 120.400 -0.268 0.000 2.117 1729 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 1729 D C 2.131 178.180 176.300 -0.417 0.000 0.987 1729 D CA 0.380 54.193 54.000 -0.312 0.000 0.829 1729 D CB -0.076 40.645 40.800 -0.132 0.000 0.961 1729 D HN 0.178 nan 8.370 nan 0.000 0.460 1730 I N 0.548 120.782 120.570 -0.560 0.000 2.252 1730 I HA -0.156 4.013 4.170 -0.000 0.000 0.245 1730 I C 2.451 178.186 176.117 -0.637 0.000 1.102 1730 I CA 0.582 61.444 61.300 -0.730 0.000 1.385 1730 I CB -1.009 36.220 38.000 -1.285 0.000 1.064 1730 I HN -0.072 nan 8.210 nan 0.000 0.414 1731 V N 1.416 120.994 119.914 -0.560 0.000 2.332 1731 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 1731 V C 2.521 178.291 176.094 -0.541 0.000 1.055 1731 V CA 1.762 63.630 62.300 -0.721 0.000 1.038 1731 V CB -0.807 30.510 31.823 -0.844 0.000 0.651 1731 V HN 0.409 nan 8.190 nan 0.000 0.450 1732 K N -0.205 119.932 120.400 -0.437 0.000 2.063 1732 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 1732 K C 2.053 178.504 176.600 -0.248 0.000 1.048 1732 K CA 1.687 57.769 56.287 -0.342 0.000 0.928 1732 K CB -0.345 31.876 32.500 -0.465 0.000 0.713 1732 K HN 0.400 nan 8.250 nan 0.000 0.442 1733 I N 0.987 121.389 120.570 -0.279 0.000 2.252 1733 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 1733 I C 2.261 178.294 176.117 -0.139 0.000 1.102 1733 I CA 1.236 62.411 61.300 -0.209 0.000 1.385 1733 I CB -0.217 37.637 38.000 -0.243 0.000 1.064 1733 I HN 0.112 nan 8.210 nan 0.000 0.414 1734 I N 0.106 120.581 120.570 -0.157 0.000 2.252 1734 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 1734 I C 2.634 178.814 176.117 0.105 0.000 1.102 1734 I CA 1.164 62.461 61.300 -0.006 0.000 1.385 1734 I CB -0.346 37.703 38.000 0.081 0.000 1.064 1734 I HN 0.261 nan 8.210 nan 0.000 0.414 1735 Q N 1.383 121.227 119.800 0.073 0.000 2.124 1735 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 1735 Q C 2.132 178.190 176.000 0.097 0.000 0.977 1735 Q CA 2.130 58.028 55.803 0.159 0.000 0.850 1735 Q CB -0.312 28.492 28.738 0.112 0.000 0.901 1735 Q HN 0.491 nan 8.270 nan 0.000 0.429 1736 A N 0.127 122.965 122.820 0.030 0.000 1.902 1736 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 1736 A C 2.272 179.896 177.584 0.065 0.000 1.181 1736 A CA 1.830 53.886 52.037 0.031 0.000 0.623 1736 A CB -1.102 17.890 19.000 -0.013 0.000 0.818 1736 A HN 0.495 nan 8.150 nan 0.000 0.443 1737 A N -0.149 122.715 122.820 0.074 0.000 1.930 1737 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 1737 A C 2.092 179.750 177.584 0.123 0.000 1.175 1737 A CA 1.435 53.540 52.037 0.114 0.000 0.627 1737 A CB -0.561 18.520 19.000 0.135 0.000 0.815 1737 A HN 0.502 nan 8.150 nan 0.000 0.443 1738 I N 0.048 120.695 120.570 0.128 0.000 2.315 1738 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 1738 I C 1.746 177.920 176.117 0.095 0.000 1.117 1738 I CA 1.026 62.398 61.300 0.121 0.000 1.404 1738 I CB -0.416 37.674 38.000 0.151 0.000 1.071 1738 I HN 0.282 nan 8.210 nan 0.000 0.419 1739 N N 0.494 119.249 118.700 0.092 0.000 2.396 1739 N HA -0.098 4.641 4.740 -0.000 0.000 0.180 1739 N C 1.684 177.231 175.510 0.063 0.000 1.028 1739 N CA 1.488 54.583 53.050 0.075 0.000 0.893 1739 N CB -0.113 38.417 38.487 0.072 0.000 0.967 1739 N HN 0.368 nan 8.380 nan 0.000 0.440 1740 S N -0.281 115.460 115.700 0.068 0.000 2.554 1740 S HA 0.038 4.508 4.470 -0.000 0.000 0.226 1740 S C 0.112 174.745 174.600 0.054 0.000 0.980 1740 S CA -0.531 57.705 58.200 0.059 0.000 0.939 1740 S CB -0.044 63.196 63.200 0.067 0.000 0.832 1740 S HN 0.151 nan 8.310 nan 0.000 0.486 1741 D N 1.937 122.371 120.400 0.056 0.000 3.134 1741 D HA 0.289 4.929 4.640 -0.000 0.000 0.248 1741 D C 0.601 176.917 176.300 0.028 0.000 1.273 1741 D CA -0.565 53.460 54.000 0.041 0.000 0.904 1741 D CB -0.365 40.462 40.800 0.046 0.000 1.089 1741 D HN 0.295 nan 8.370 nan 0.000 0.478 1742 G N -0.099 108.717 108.800 0.026 0.000 2.299 1742 G HA2 0.380 4.339 3.960 -0.000 0.000 0.256 1742 G HA3 0.380 4.339 3.960 -0.000 0.000 0.256 1742 G C 1.065 175.972 174.900 0.012 0.000 1.259 1742 G CA -0.295 44.817 45.100 0.020 0.000 0.943 1742 G HN 0.777 nan 8.290 nan 0.000 0.479 1743 G N 0.796 109.602 108.800 0.010 0.000 2.352 1743 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.283 1743 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.283 1743 G C -0.026 174.873 174.900 -0.001 0.000 0.946 1743 G CA 0.890 45.993 45.100 0.004 0.000 1.317 1743 G HN 1.039 nan 8.290 nan 0.000 0.478 1744 Q N -0.405 119.392 119.800 -0.004 0.000 2.507 1744 Q HA 0.439 4.779 4.340 -0.000 0.000 0.242 1744 Q C -2.734 173.253 176.000 -0.021 0.000 0.911 1744 Q CA -0.907 54.888 55.803 -0.013 0.000 1.019 1744 Q CB 2.649 31.377 28.738 -0.016 0.000 1.523 1744 Q HN 0.275 nan 8.270 nan 0.000 0.459 1745 P HA 0.327 nan 4.420 nan 0.000 0.279 1745 P C -0.592 176.673 177.300 -0.058 0.000 1.276 1745 P CA -0.183 62.898 63.100 -0.032 0.000 0.801 1745 P CB 0.801 32.487 31.700 -0.023 0.000 1.127 1746 E N -1.492 118.670 120.200 -0.064 0.000 3.870 1746 E HA -0.231 4.119 4.350 -0.000 0.000 0.329 1746 E C 0.464 176.930 176.600 -0.224 0.000 0.702 1746 E CA 0.971 57.310 56.400 -0.102 0.000 1.174 1746 E CB -1.361 28.288 29.700 -0.086 0.000 1.619 1746 E HN 0.283 nan 8.360 nan 0.000 0.441 1747 I N -1.019 119.439 120.570 -0.186 0.000 4.526 1747 I HA 0.197 4.366 4.170 -0.000 0.000 0.330 1747 I C 1.562 177.639 176.117 -0.066 0.000 1.323 1747 I CA 0.310 61.464 61.300 -0.243 0.000 1.218 1747 I CB 0.470 38.380 38.000 -0.150 0.000 1.233 1747 I HN 0.052 nan 8.210 nan 0.000 0.430 1748 K N 0.213 120.591 120.400 -0.038 0.000 2.380 1748 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 1748 K C 2.021 178.629 176.600 0.014 0.000 1.201 1748 K CA 0.146 56.437 56.287 0.007 0.000 0.916 1748 K CB 0.522 33.024 32.500 0.003 0.000 1.187 1748 K HN -0.089 nan 8.250 nan 0.000 0.498 1749 K N 0.753 121.149 120.400 -0.007 0.000 2.007 1749 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 1749 K C 1.961 178.574 176.600 0.021 0.000 1.047 1749 K CA 1.248 57.536 56.287 0.003 0.000 0.937 1749 K CB -0.110 32.383 32.500 -0.012 0.000 0.718 1749 K HN 0.167 nan 8.250 nan 0.000 0.438 1750 A N 1.837 124.659 122.820 0.004 0.000 1.902 1750 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 1750 A C 1.819 179.499 177.584 0.160 0.000 1.181 1750 A CA 1.843 53.916 52.037 0.061 0.000 0.623 1750 A CB -0.759 18.240 19.000 -0.001 0.000 0.818 1750 A HN 0.402 nan 8.150 nan 0.000 0.443 1751 N N -0.067 118.729 118.700 0.160 0.000 2.094 1751 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 1751 N C 1.952 177.561 175.510 0.166 0.000 1.023 1751 N CA 1.645 54.825 53.050 0.216 0.000 0.857 1751 N CB -0.459 38.139 38.487 0.186 0.000 1.013 1751 N HN 0.445 nan 8.380 nan 0.000 0.426 1752 S N 0.200 115.967 115.700 0.112 0.000 2.436 1752 S HA 0.042 4.511 4.470 -0.000 0.000 0.228 1752 S C 1.687 176.350 174.600 0.105 0.000 1.014 1752 S CA 0.584 58.835 58.200 0.086 0.000 0.950 1752 S CB -0.036 63.190 63.200 0.043 0.000 0.784 1752 S HN 0.434 nan 8.310 nan 0.000 0.504 1753 M N 0.449 120.116 119.600 0.113 0.000 2.541 1753 M HA 0.231 4.711 4.480 -0.000 0.000 0.252 1753 M C 1.737 178.171 176.300 0.223 0.000 1.125 1753 M CA 0.606 55.978 55.300 0.120 0.000 1.091 1753 M CB -0.331 32.301 32.600 0.053 0.000 1.420 1753 M HN 0.198 nan 8.290 nan 0.000 0.486 1754 V N -0.706 119.367 119.914 0.264 0.000 2.992 1754 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 1754 V C 2.261 178.574 176.094 0.365 0.000 1.090 1754 V CA 1.406 63.932 62.300 0.377 0.000 1.101 1754 V CB -0.474 31.510 31.823 0.269 0.000 0.743 1754 V HN 0.563 nan 8.190 nan 0.000 0.468 1755 K N 1.808 122.383 120.400 0.291 0.000 2.007 1755 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 1755 K C 2.457 179.225 176.600 0.281 0.000 1.047 1755 K CA 2.053 58.529 56.287 0.315 0.000 0.937 1755 K CB -0.452 32.163 32.500 0.192 0.000 0.718 1755 K HN 0.685 nan 8.250 nan 0.000 0.438 1756 S N 0.442 116.259 115.700 0.194 0.000 2.370 1756 S HA -0.203 4.266 4.470 -0.000 0.000 0.226 1756 S C 1.984 176.735 174.600 0.253 0.000 1.033 1756 S CA 1.062 59.355 58.200 0.154 0.000 1.011 1756 S CB -0.809 62.455 63.200 0.107 0.000 0.852 1756 S HN 0.421 nan 8.310 nan 0.000 0.457 1757 F N 2.153 122.176 119.950 0.122 0.000 2.095 1757 F HA -0.005 4.522 4.527 -0.001 0.000 0.298 1757 F C 1.924 177.837 175.800 0.189 0.000 1.104 1757 F CA 0.796 58.874 58.000 0.130 0.000 1.232 1757 F CB -1.205 37.874 39.000 0.132 0.000 0.987 1757 F HN 0.286 nan 8.300 nan 0.000 0.475 1758 F N 0.819 120.790 119.950 0.035 0.000 2.075 1758 F HA -0.162 4.365 4.527 -0.001 0.000 0.297 1758 F C 2.300 178.123 175.800 0.037 0.000 1.113 1758 F CA 1.774 59.731 58.000 -0.071 0.000 1.218 1758 F CB -0.961 38.062 39.000 0.037 0.000 0.984 1758 F HN -0.013 nan 8.300 nan 0.000 0.472 1759 I N 0.298 120.884 120.570 0.027 0.000 2.151 1759 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 1759 I C 2.574 178.639 176.117 -0.087 0.000 1.080 1759 I CA 1.754 63.011 61.300 -0.071 0.000 1.339 1759 I CB -0.487 37.539 38.000 0.043 0.000 1.039 1759 I HN 0.137 nan 8.210 nan 0.000 0.409 1760 R N -0.058 120.440 120.500 -0.003 0.000 2.075 1760 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 1760 R C 2.307 178.594 176.300 -0.023 0.000 1.126 1760 R CA 1.169 57.277 56.100 0.014 0.000 0.963 1760 R CB -0.362 29.992 30.300 0.090 0.000 0.858 1760 R HN 0.269 nan 8.270 nan 0.000 0.435 1761 Q N 0.496 120.261 119.800 -0.059 0.000 2.084 1761 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 1761 Q C 1.998 177.905 176.000 -0.155 0.000 0.978 1761 Q CA 1.582 57.319 55.803 -0.109 0.000 0.844 1761 Q CB 0.051 28.643 28.738 -0.242 0.000 0.898 1761 Q HN 0.165 nan 8.270 nan 0.000 0.426 1762 M N -0.139 119.324 119.600 -0.228 0.000 2.175 1762 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 1762 M C 1.982 178.227 176.300 -0.091 0.000 1.063 1762 M CA 1.488 56.684 55.300 -0.173 0.000 1.119 1762 M CB -0.800 31.603 32.600 -0.327 0.000 1.377 1762 M HN 0.401 nan 8.290 nan 0.000 0.415 1763 E N 0.341 120.487 120.200 -0.089 0.000 2.153 1763 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 1763 E C 2.140 178.701 176.600 -0.064 0.000 0.988 1763 E CA 1.015 57.381 56.400 -0.057 0.000 0.811 1763 E CB 0.106 29.782 29.700 -0.039 0.000 0.746 1763 E HN 0.411 nan 8.360 nan 0.000 0.466 1764 R N -0.122 120.328 120.500 -0.083 0.000 2.073 1764 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 1764 R C 2.065 178.276 176.300 -0.149 0.000 1.120 1764 R CA 1.431 57.480 56.100 -0.085 0.000 0.967 1764 R CB 0.093 30.353 30.300 -0.067 0.000 0.862 1764 R HN 0.086 nan 8.270 nan 0.000 0.436 1765 V N -0.280 119.468 119.914 -0.276 0.000 2.725 1765 V HA 0.072 4.192 4.120 -0.000 0.000 0.247 1765 V C 0.248 175.949 176.094 -0.655 0.000 1.058 1765 V CA 0.932 62.910 62.300 -0.535 0.000 1.080 1765 V CB -0.160 31.156 31.823 -0.844 0.000 0.713 1765 V HN 0.120 nan 8.190 nan 0.000 0.465 1766 F N -0.060 119.785 119.950 -0.175 0.000 2.622 1766 F HA 0.445 4.971 4.527 -0.001 0.000 0.338 1766 F C -1.935 173.571 175.800 -0.490 0.000 1.334 1766 F CA -2.806 54.946 58.000 -0.412 0.000 1.179 1766 F CB 0.621 39.230 39.000 -0.651 0.000 1.471 1766 F HN 0.034 nan 8.300 nan 0.000 0.576 1767 P HA -0.191 nan 4.420 nan 0.000 0.217 1767 P C 1.695 179.006 177.300 0.019 0.000 1.148 1767 P CA 1.594 64.694 63.100 -0.000 0.000 0.828 1767 P CB -0.056 31.701 31.700 0.095 0.000 0.783 1768 W N -1.991 119.415 121.300 0.178 0.000 2.800 1768 W HA 0.173 4.832 4.660 -0.000 0.000 0.249 1768 W C 0.153 176.785 176.519 0.189 0.000 1.294 1768 W CA -0.341 57.097 57.345 0.155 0.000 1.402 1768 W CB -1.406 28.144 29.460 0.150 0.000 1.126 1768 W HN -0.102 nan 8.180 nan 0.000 0.652 1769 F N 2.772 122.282 119.950 -0.732 0.000 2.399 1769 F HA 0.446 4.973 4.527 -0.000 0.000 0.334 1769 F C 0.289 175.936 175.800 -0.256 0.000 1.097 1769 F CA -0.973 56.659 58.000 -0.614 0.000 1.076 1769 F CB 1.691 40.003 39.000 -1.147 0.000 1.162 1769 F HN -0.271 nan 8.300 nan 0.000 0.495 1770 S N 5.176 120.282 115.700 -0.991 0.000 2.474 1770 S HA 0.339 4.809 4.470 -0.000 0.000 0.320 1770 S C 0.528 174.729 174.600 -0.664 0.000 1.067 1770 S CA -0.716 57.119 58.200 -0.609 0.000 1.127 1770 S CB 0.582 63.566 63.200 -0.360 0.000 0.971 1770 S HN 0.600 nan 8.310 nan 0.000 0.472 1771 V N 6.500 126.294 119.914 -0.200 0.000 2.548 1771 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 1771 V C 2.334 178.618 176.094 0.317 0.000 1.055 1771 V CA 1.504 63.895 62.300 0.151 0.000 1.065 1771 V CB -0.415 31.529 31.823 0.203 0.000 0.681 1771 V HN 0.761 nan 8.190 nan 0.000 0.462 1772 K N 0.222 120.717 120.400 0.158 0.000 2.152 1772 K HA -0.188 4.131 4.320 -0.000 0.000 0.206 1772 K C 1.989 178.706 176.600 0.194 0.000 1.048 1772 K CA 1.298 57.668 56.287 0.137 0.000 0.933 1772 K CB -0.178 32.313 32.500 -0.015 0.000 0.721 1772 K HN 0.392 nan 8.250 nan 0.000 0.447 1773 K N 0.994 121.443 120.400 0.082 0.000 2.459 1773 K HA 0.038 4.357 4.320 -0.000 0.000 0.193 1773 K C 0.567 177.212 176.600 0.076 0.000 1.030 1773 K CA -0.122 56.194 56.287 0.049 0.000 1.026 1773 K CB 0.297 32.764 32.500 -0.055 0.000 0.809 1773 K HN -0.023 nan 8.250 nan 0.000 0.504 1774 S N 1.203 116.987 115.700 0.140 0.000 2.599 1774 S HA -0.077 4.392 4.470 -0.000 0.000 0.303 1774 S C 1.119 175.674 174.600 -0.075 0.000 1.267 1774 S CA 0.018 58.229 58.200 0.017 0.000 1.055 1774 S CB 0.492 63.637 63.200 -0.092 0.000 0.790 1774 S HN 0.243 nan 8.310 nan 0.000 0.500 1775 R N 2.849 123.166 120.500 -0.305 0.000 2.189 1775 R HA -0.064 4.276 4.340 -0.000 0.000 0.223 1775 R C 0.835 176.789 176.300 -0.577 0.000 1.092 1775 R CA 1.360 57.165 56.100 -0.493 0.000 0.989 1775 R CB -0.217 29.615 30.300 -0.779 0.000 0.876 1775 R HN 0.713 nan 8.270 nan 0.000 0.457 1776 F N -1.562 118.319 119.950 -0.116 0.000 2.797 1776 F HA 0.098 4.624 4.527 -0.000 0.000 0.302 1776 F C 0.551 176.284 175.800 -0.113 0.000 1.130 1776 F CA -0.474 57.434 58.000 -0.152 0.000 1.387 1776 F CB -0.187 38.669 39.000 -0.241 0.000 1.107 1776 F HN -0.058 nan 8.300 nan 0.000 0.577 1777 W N 1.870 123.232 121.300 0.103 0.000 2.184 1777 W HA 0.332 4.992 4.660 0.000 0.000 0.338 1777 W C 0.515 177.064 176.519 0.049 0.000 1.257 1777 W CA -0.630 56.762 57.345 0.079 0.000 1.243 1777 W CB 0.572 30.065 29.460 0.055 0.000 1.122 1777 W HN -0.217 nan 8.180 nan 0.000 0.585 1778 E N 2.452 122.866 120.200 0.357 0.000 2.277 1778 E HA 0.388 4.737 4.350 -0.000 0.000 0.266 1778 E C -1.895 174.789 176.600 0.140 0.000 0.901 1778 E CA -1.646 54.870 56.400 0.193 0.000 0.782 1778 E CB 0.809 30.603 29.700 0.157 0.000 1.228 1778 E HN 0.263 nan 8.360 nan 0.000 0.424 1779 P HA 0.000 nan 4.420 nan 0.000 0.216 1779 P CA 0.000 63.129 63.100 0.048 0.000 0.800 1779 P CB 0.000 31.720 31.700 0.033 0.000 0.726