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 3lqh_1_A DATA FIRST_RESID 1566 DATA SEQUENCE GNFCPLCDKC YDDDDYESKM MQCGKCDRWV HSKCENLSDE MYEILSNLPE DATA SEQUENCE SVAYTCVNCT ERHPAEWRLA LEKELQISLK QVLTALLNSR TTSHLLRYRX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXQP LDLEGVKRKM DATA SEQUENCE DQGNYTSVLE FSDDIVKIIQ AAINSDGGQP EIKKANSMVK SFFIRQMERV DATA SEQUENCE FPWFSVKKSR FWE 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 1566 G HA2 0.000 nan 3.960 nan 0.000 0.244 1566 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1566 G C 0.000 174.805 174.900 -0.158 0.000 0.946 1566 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 1567 N N 1.112 119.510 118.700 -0.504 0.000 2.426 1567 N HA 0.524 5.265 4.740 0.002 0.000 0.257 1567 N C -1.119 173.795 175.510 -0.993 0.000 1.002 1567 N CA 0.054 52.765 53.050 -0.565 0.000 0.942 1567 N CB 1.452 39.532 38.487 -0.679 0.000 1.112 1567 N HN 0.274 nan 8.380 nan 0.000 0.499 1568 F N 0.353 120.147 119.950 -0.260 0.000 2.508 1568 F HA 0.281 4.809 4.527 0.002 0.000 0.325 1568 F C 0.870 176.823 175.800 0.256 0.000 1.090 1568 F CA -1.131 56.845 58.000 -0.040 0.000 0.945 1568 F CB 1.219 40.225 39.000 0.010 0.000 1.156 1568 F HN 0.299 nan 8.300 nan 0.000 0.463 1569 C N 6.620 126.236 119.300 0.528 0.000 2.629 1569 C HA 0.216 4.677 4.460 0.002 0.000 0.410 1569 C C -0.696 174.470 174.990 0.294 0.000 1.339 1569 C CA -1.492 57.748 59.018 0.370 0.000 1.810 1569 C CB 0.054 27.946 27.740 0.252 0.000 2.549 1569 C HN 0.668 nan 8.230 nan 0.000 0.589 1570 P HA -0.060 nan 4.420 nan 0.000 0.234 1570 P C 0.795 178.181 177.300 0.144 0.000 1.167 1570 P CA 1.309 64.508 63.100 0.165 0.000 0.763 1570 P CB 0.046 31.827 31.700 0.134 0.000 0.835 1571 L N -0.761 120.560 121.223 0.163 0.000 2.693 1571 L HA 0.176 4.517 4.340 0.002 0.000 0.235 1571 L C 1.802 178.755 176.870 0.140 0.000 1.127 1571 L CA 0.180 55.106 54.840 0.143 0.000 0.914 1571 L CB -0.052 42.096 42.059 0.147 0.000 1.193 1571 L HN 0.144 nan 8.230 nan 0.000 0.502 1572 C N -5.555 113.847 119.300 0.168 0.000 4.154 1572 C HA 0.312 4.773 4.460 0.002 0.000 0.359 1572 C C 0.711 175.795 174.990 0.157 0.000 1.702 1572 C CA -0.493 58.613 59.018 0.147 0.000 1.900 1572 C CB 0.458 28.291 27.740 0.154 0.000 3.051 1572 C HN 0.425 nan 8.230 nan 0.000 0.670 1573 D N 1.357 121.869 120.400 0.187 0.000 2.983 1573 D HA -0.110 4.531 4.640 0.002 0.000 0.225 1573 D C -0.289 176.206 176.300 0.326 0.000 1.174 1573 D CA 1.365 55.479 54.000 0.191 0.000 0.831 1573 D CB -0.574 40.269 40.800 0.072 0.000 1.104 1573 D HN 0.611 nan 8.370 nan 0.000 0.421 1574 K N 0.301 120.921 120.400 0.365 0.000 2.156 1574 K HA 0.367 4.688 4.320 0.002 0.000 0.271 1574 K C 0.299 177.093 176.600 0.323 0.000 0.995 1574 K CA -0.548 55.953 56.287 0.357 0.000 0.890 1574 K CB 1.805 34.453 32.500 0.246 0.000 1.073 1574 K HN 0.197 nan 8.250 nan 0.000 0.454 1575 C N 4.297 123.615 119.300 0.029 0.000 2.632 1575 C HA 0.184 4.645 4.460 0.002 0.000 0.415 1575 C C 1.121 175.966 174.990 -0.241 0.000 1.332 1575 C CA -0.321 58.301 59.018 -0.660 0.000 1.874 1575 C CB -1.375 25.822 27.740 -0.904 0.000 2.596 1575 C HN 0.855 nan 8.230 nan 0.000 0.590 1576 Y N 2.005 122.172 120.300 -0.222 0.000 2.584 1576 Y HA 0.359 4.910 4.550 0.002 0.000 0.254 1576 Y C 1.345 177.154 175.900 -0.152 0.000 1.177 1576 Y CA -0.421 57.605 58.100 -0.123 0.000 1.216 1576 Y CB -0.869 37.503 38.460 -0.146 0.000 1.172 1576 Y HN 0.544 nan 8.280 nan 0.000 0.529 1577 D N 1.420 121.651 120.400 -0.283 0.000 2.149 1577 D HA -0.172 4.468 4.640 0.002 0.000 0.198 1577 D C 0.629 176.880 176.300 -0.081 0.000 0.990 1577 D CA 1.655 55.541 54.000 -0.190 0.000 0.839 1577 D CB 0.021 40.671 40.800 -0.250 0.000 0.948 1577 D HN 0.524 nan 8.370 nan 0.000 0.460 1578 D N 0.764 121.123 120.400 -0.068 0.000 2.342 1578 D HA 0.017 4.658 4.640 0.002 0.000 0.221 1578 D C -0.329 175.969 176.300 -0.004 0.000 1.101 1578 D CA -0.050 53.929 54.000 -0.034 0.000 0.837 1578 D CB 0.016 40.795 40.800 -0.036 0.000 0.938 1578 D HN 0.101 nan 8.370 nan 0.000 0.508 1579 D N 2.092 122.504 120.400 0.020 0.000 2.425 1579 D HA 0.025 4.666 4.640 0.002 0.000 0.247 1579 D C 0.377 176.678 176.300 0.002 0.000 1.147 1579 D CA 0.064 54.083 54.000 0.032 0.000 0.879 1579 D CB 0.852 41.694 40.800 0.070 0.000 1.179 1579 D HN 0.131 nan 8.370 nan 0.000 0.456 1580 D N 1.013 121.417 120.400 0.007 0.000 2.398 1580 D HA -0.060 4.581 4.640 0.002 0.000 0.247 1580 D C 1.155 177.468 176.300 0.022 0.000 1.227 1580 D CA -0.444 53.571 54.000 0.026 0.000 0.980 1580 D CB 0.085 40.908 40.800 0.038 0.000 1.106 1580 D HN 0.441 nan 8.370 nan 0.000 0.493 1581 Y N 0.210 120.481 120.300 -0.048 0.000 2.193 1581 Y HA -0.253 4.298 4.550 0.001 0.000 0.285 1581 Y C 1.690 177.561 175.900 -0.048 0.000 1.166 1581 Y CA 2.183 60.250 58.100 -0.055 0.000 1.181 1581 Y CB -0.159 38.277 38.460 -0.041 0.000 0.976 1581 Y HN 0.374 nan 8.280 nan 0.000 0.520 1582 E N 0.268 120.392 120.200 -0.126 0.000 2.333 1582 E HA -0.091 4.260 4.350 0.002 0.000 0.198 1582 E C 0.902 177.368 176.600 -0.223 0.000 1.007 1582 E CA 0.875 57.157 56.400 -0.198 0.000 0.845 1582 E CB -0.276 29.413 29.700 -0.019 0.000 0.766 1582 E HN 0.193 nan 8.360 nan 0.000 0.507 1583 S N 1.862 117.453 115.700 -0.182 0.000 2.437 1583 S HA 0.005 4.476 4.470 0.002 0.000 0.304 1583 S C -0.119 174.368 174.600 -0.190 0.000 1.167 1583 S CA -0.637 57.485 58.200 -0.131 0.000 1.106 1583 S CB -0.248 62.927 63.200 -0.041 0.000 1.099 1583 S HN 0.102 nan 8.310 nan 0.000 0.524 1584 K N 5.436 125.699 120.400 -0.227 0.000 2.349 1584 K HA 0.378 4.698 4.320 0.002 0.000 0.288 1584 K C -0.272 176.188 176.600 -0.234 0.000 1.058 1584 K CA -0.081 56.021 56.287 -0.308 0.000 0.953 1584 K CB 0.430 32.564 32.500 -0.611 0.000 0.997 1584 K HN 0.523 nan 8.250 nan 0.000 0.477 1585 M N 3.262 122.830 119.600 -0.053 0.000 2.664 1585 M HA 0.494 4.975 4.480 0.002 0.000 0.279 1585 M C -0.772 175.696 176.300 0.281 0.000 1.275 1585 M CA -1.208 54.119 55.300 0.045 0.000 0.829 1585 M CB 2.439 35.015 32.600 -0.040 0.000 1.727 1585 M HN 0.612 nan 8.290 nan 0.000 0.459 1586 M N 0.895 120.548 119.600 0.089 0.000 2.518 1586 M HA 0.562 5.042 4.480 0.002 0.000 0.300 1586 M C -1.544 174.491 176.300 -0.442 0.000 1.175 1586 M CA -0.607 54.593 55.300 -0.166 0.000 0.890 1586 M CB 1.939 34.221 32.600 -0.530 0.000 1.710 1586 M HN 0.800 nan 8.290 nan 0.000 0.453 1587 Q N 1.223 120.514 119.800 -0.849 0.000 2.241 1587 Q HA 0.420 4.761 4.340 0.002 0.000 0.254 1587 Q C -1.091 174.643 176.000 -0.444 0.000 0.917 1587 Q CA -0.470 54.630 55.803 -1.172 0.000 0.919 1587 Q CB 1.908 29.529 28.738 -1.862 0.000 1.237 1587 Q HN 0.955 nan 8.270 nan 0.000 0.434 1588 C N 3.738 122.852 119.300 -0.311 0.000 2.576 1588 C HA 0.433 4.894 4.460 0.002 0.000 0.401 1588 C C 1.690 176.553 174.990 -0.211 0.000 1.314 1588 C CA 0.119 59.029 59.018 -0.179 0.000 1.855 1588 C CB -0.627 27.007 27.740 -0.176 0.000 2.537 1588 C HN 1.042 nan 8.230 nan 0.000 0.578 1589 G N 4.288 112.987 108.800 -0.169 0.000 2.598 1589 G HA2 -0.080 3.881 3.960 0.002 0.000 0.215 1589 G HA3 -0.080 3.881 3.960 0.002 0.000 0.215 1589 G C 1.537 176.375 174.900 -0.102 0.000 1.131 1589 G CA 0.381 45.403 45.100 -0.130 0.000 0.785 1589 G HN 0.860 nan 8.290 nan 0.000 0.539 1590 K N -0.380 119.956 120.400 -0.107 0.000 2.202 1590 K HA 0.074 4.395 4.320 0.002 0.000 0.201 1590 K C 2.070 178.634 176.600 -0.061 0.000 1.051 1590 K CA 1.088 57.329 56.287 -0.076 0.000 0.977 1590 K CB 0.168 32.623 32.500 -0.074 0.000 0.792 1590 K HN 0.457 nan 8.250 nan 0.000 0.469 1591 C N -0.697 118.560 119.300 -0.071 0.000 3.336 1591 C HA 0.334 4.795 4.460 0.002 0.000 0.291 1591 C C -0.105 174.862 174.990 -0.039 0.000 1.363 1591 C CA -0.553 58.441 59.018 -0.040 0.000 1.737 1591 C CB -0.007 27.720 27.740 -0.022 0.000 2.274 1591 C HN 0.390 nan 8.230 nan 0.000 0.663 1592 D N 0.513 120.855 120.400 -0.097 0.000 3.059 1592 D HA -0.122 4.519 4.640 0.002 0.000 0.213 1592 D C 0.152 176.370 176.300 -0.138 0.000 1.144 1592 D CA 1.246 55.168 54.000 -0.131 0.000 0.975 1592 D CB -0.733 40.054 40.800 -0.022 0.000 1.125 1592 D HN 0.566 nan 8.370 nan 0.000 0.412 1593 R N -0.665 119.788 120.500 -0.079 0.000 2.615 1593 R HA 0.426 4.767 4.340 0.002 0.000 0.270 1593 R C 0.370 176.578 176.300 -0.153 0.000 1.081 1593 R CA -0.001 56.138 56.100 0.065 0.000 1.154 1593 R CB 0.187 30.566 30.300 0.132 0.000 1.063 1593 R HN 0.049 nan 8.270 nan 0.000 0.519 1594 W N -0.022 121.236 121.300 -0.070 0.000 2.578 1594 W HA 0.495 5.156 4.660 0.001 0.000 0.346 1594 W C -0.471 175.821 176.519 -0.379 0.000 1.075 1594 W CA -0.495 56.634 57.345 -0.361 0.000 1.233 1594 W CB 1.250 30.254 29.460 -0.760 0.000 1.358 1594 W HN 0.043 nan 8.180 nan 0.000 0.574 1595 V N 1.835 121.684 119.914 -0.109 0.000 2.638 1595 V HA 0.234 4.355 4.120 0.002 0.000 0.306 1595 V C -0.504 175.497 176.094 -0.154 0.000 1.052 1595 V CA -1.352 60.882 62.300 -0.109 0.000 0.885 1595 V CB 1.262 33.093 31.823 0.014 0.000 0.999 1595 V HN 0.474 nan 8.190 nan 0.000 0.424 1596 H N 1.470 120.508 119.070 -0.052 0.000 2.928 1596 H HA 0.094 4.651 4.556 0.001 0.000 0.338 1596 H C 1.412 176.670 175.328 -0.116 0.000 1.047 1596 H CA 0.864 56.859 56.048 -0.089 0.000 1.435 1596 H CB 0.945 30.670 29.762 -0.062 0.000 1.428 1596 H HN 0.711 nan 8.280 nan 0.000 0.590 1597 S N 2.084 117.746 115.700 -0.064 0.000 2.368 1597 S HA -0.168 4.303 4.470 0.002 0.000 0.225 1597 S C 1.953 176.511 174.600 -0.070 0.000 1.030 1597 S CA 1.061 59.174 58.200 -0.144 0.000 0.999 1597 S CB 0.021 62.959 63.200 -0.436 0.000 0.844 1597 S HN 0.513 nan 8.310 nan 0.000 0.459 1598 K N 0.430 120.789 120.400 -0.069 0.000 2.209 1598 K HA -0.014 4.307 4.320 0.002 0.000 0.204 1598 K C 1.987 178.586 176.600 -0.002 0.000 1.048 1598 K CA 1.020 57.276 56.287 -0.051 0.000 0.940 1598 K CB -0.668 31.776 32.500 -0.093 0.000 0.729 1598 K HN 0.492 nan 8.250 nan 0.000 0.451 1599 C N 0.555 119.881 119.300 0.043 0.000 2.618 1599 C HA 0.116 4.576 4.460 0.002 0.000 0.264 1599 C C 1.140 176.186 174.990 0.093 0.000 1.334 1599 C CA -0.529 58.535 59.018 0.077 0.000 1.731 1599 C CB -0.542 27.281 27.740 0.138 0.000 1.852 1599 C HN 0.362 nan 8.230 nan 0.000 0.566 1600 E N 1.050 121.302 120.200 0.086 0.000 2.232 1600 E HA 0.268 4.619 4.350 0.002 0.000 0.264 1600 E C -0.642 176.040 176.600 0.137 0.000 0.973 1600 E CA -0.366 56.114 56.400 0.134 0.000 0.849 1600 E CB 0.428 30.198 29.700 0.116 0.000 1.198 1600 E HN 0.205 nan 8.360 nan 0.000 0.407 1601 N N 1.815 120.633 118.700 0.196 0.000 2.895 1601 N HA 0.266 5.007 4.740 0.002 0.000 0.277 1601 N C -1.106 174.521 175.510 0.194 0.000 1.185 1601 N CA 0.098 53.246 53.050 0.163 0.000 1.106 1601 N CB 0.065 38.632 38.487 0.133 0.000 1.422 1601 N HN 0.217 nan 8.380 nan 0.000 0.521 1602 L N 0.811 122.121 121.223 0.145 0.000 2.526 1602 L HA 0.374 4.715 4.340 0.002 0.000 0.263 1602 L C -0.262 176.656 176.870 0.079 0.000 0.943 1602 L CA -0.652 54.272 54.840 0.139 0.000 0.859 1602 L CB 1.897 44.043 42.059 0.146 0.000 1.313 1602 L HN 0.390 nan 8.230 nan 0.000 0.406 1603 S N 0.400 116.141 115.700 0.069 0.000 2.681 1603 S HA 0.257 4.728 4.470 0.002 0.000 0.270 1603 S C 0.467 175.089 174.600 0.036 0.000 1.209 1603 S CA -0.730 57.498 58.200 0.046 0.000 0.988 1603 S CB 1.410 64.639 63.200 0.050 0.000 1.006 1603 S HN 0.616 nan 8.310 nan 0.000 0.558 1604 D N 0.797 121.213 120.400 0.027 0.000 2.123 1604 D HA -0.103 4.538 4.640 0.002 0.000 0.196 1604 D C 1.801 178.083 176.300 -0.030 0.000 0.992 1604 D CA 1.494 55.506 54.000 0.021 0.000 0.833 1604 D CB -0.249 40.574 40.800 0.039 0.000 0.954 1604 D HN 0.732 nan 8.370 nan 0.000 0.455 1605 E N -0.031 120.148 120.200 -0.035 0.000 2.051 1605 E HA -0.130 4.221 4.350 0.002 0.000 0.192 1605 E C 2.197 178.586 176.600 -0.351 0.000 0.991 1605 E CA 0.722 57.002 56.400 -0.201 0.000 0.799 1605 E CB -0.014 29.708 29.700 0.037 0.000 0.748 1605 E HN 0.188 nan 8.360 nan 0.000 0.449 1606 M N -0.163 119.367 119.600 -0.116 0.000 2.159 1606 M HA -0.161 4.320 4.480 0.002 0.000 0.263 1606 M C 2.237 178.464 176.300 -0.122 0.000 1.063 1606 M CA 1.270 56.525 55.300 -0.075 0.000 1.110 1606 M CB -0.897 31.729 32.600 0.044 0.000 1.374 1606 M HN 0.201 nan 8.290 nan 0.000 0.411 1607 Y N 2.068 122.256 120.300 -0.187 0.000 2.128 1607 Y HA -0.233 4.318 4.550 0.002 0.000 0.284 1607 Y C 2.206 177.928 175.900 -0.296 0.000 1.154 1607 Y CA 1.817 59.791 58.100 -0.211 0.000 1.149 1607 Y CB -0.087 38.268 38.460 -0.175 0.000 0.976 1607 Y HN 0.209 nan 8.280 nan 0.000 0.505 1608 E N 0.306 120.198 120.200 -0.514 0.000 2.150 1608 E HA -0.146 4.205 4.350 0.002 0.000 0.193 1608 E C 2.376 178.475 176.600 -0.835 0.000 0.985 1608 E CA 1.324 57.259 56.400 -0.775 0.000 0.814 1608 E CB -0.320 28.721 29.700 -1.097 0.000 0.752 1608 E HN 0.621 nan 8.360 nan 0.000 0.466 1609 I N 0.966 121.110 120.570 -0.710 0.000 2.252 1609 I HA -0.234 3.937 4.170 0.002 0.000 0.245 1609 I C 2.598 178.613 176.117 -0.170 0.000 1.102 1609 I CA 0.685 61.829 61.300 -0.260 0.000 1.385 1609 I CB -0.182 37.791 38.000 -0.045 0.000 1.064 1609 I HN 0.076 nan 8.210 nan 0.000 0.414 1610 L N 0.025 121.105 121.223 -0.238 0.000 2.027 1610 L HA -0.194 4.147 4.340 0.002 0.000 0.206 1610 L C 2.592 179.305 176.870 -0.263 0.000 1.074 1610 L CA 1.574 56.290 54.840 -0.205 0.000 0.745 1610 L CB -0.135 41.779 42.059 -0.240 0.000 0.898 1610 L HN 0.127 nan 8.230 nan 0.000 0.433 1611 S N 0.026 115.467 115.700 -0.431 0.000 2.423 1611 S HA -0.163 4.308 4.470 0.002 0.000 0.231 1611 S C 1.607 176.105 174.600 -0.170 0.000 1.014 1611 S CA 1.380 59.362 58.200 -0.363 0.000 0.965 1611 S CB -0.473 62.391 63.200 -0.561 0.000 0.785 1611 S HN 0.553 nan 8.310 nan 0.000 0.495 1612 N N 0.645 119.269 118.700 -0.127 0.000 2.216 1612 N HA -0.018 4.722 4.740 0.002 0.000 0.183 1612 N C 0.251 175.766 175.510 0.009 0.000 1.017 1612 N CA 0.775 53.829 53.050 0.007 0.000 0.861 1612 N CB 0.088 38.656 38.487 0.135 0.000 0.986 1612 N HN 0.235 nan 8.380 nan 0.000 0.428 1613 L N 0.809 122.022 121.223 -0.017 0.000 2.448 1613 L HA 0.444 4.785 4.340 0.002 0.000 0.257 1613 L C -2.128 174.727 176.870 -0.025 0.000 1.504 1613 L CA -1.358 53.477 54.840 -0.008 0.000 0.852 1613 L CB 1.309 43.374 42.059 0.010 0.000 1.051 1613 L HN -0.075 nan 8.230 nan 0.000 0.518 1614 P HA -0.235 nan 4.420 nan 0.000 0.216 1614 P C 0.802 178.085 177.300 -0.029 0.000 1.150 1614 P CA 1.542 64.606 63.100 -0.060 0.000 0.843 1614 P CB 0.210 31.861 31.700 -0.081 0.000 0.787 1615 E N 0.054 120.243 120.200 -0.019 0.000 2.338 1615 E HA -0.060 4.291 4.350 0.002 0.000 0.197 1615 E C 1.649 178.253 176.600 0.006 0.000 1.007 1615 E CA 0.819 57.214 56.400 -0.008 0.000 0.849 1615 E CB -1.026 28.668 29.700 -0.010 0.000 0.774 1615 E HN 0.206 nan 8.360 nan 0.000 0.506 1616 S N 0.356 116.063 115.700 0.011 0.000 2.436 1616 S HA 0.010 4.481 4.470 0.002 0.000 0.228 1616 S C 1.986 176.614 174.600 0.048 0.000 1.014 1616 S CA 0.697 58.911 58.200 0.023 0.000 0.950 1616 S CB 0.226 63.438 63.200 0.021 0.000 0.784 1616 S HN 0.150 nan 8.310 nan 0.000 0.504 1617 V N 0.395 120.346 119.914 0.062 0.000 2.795 1617 V HA 0.335 4.456 4.120 0.002 0.000 0.243 1617 V C 1.093 177.277 176.094 0.150 0.000 1.069 1617 V CA 0.517 62.895 62.300 0.131 0.000 1.089 1617 V CB -0.864 31.053 31.823 0.156 0.000 0.756 1617 V HN 0.475 nan 8.190 nan 0.000 0.471 1618 A N 0.043 122.910 122.820 0.077 0.000 2.519 1618 A HA -0.276 4.045 4.320 0.002 0.000 0.297 1618 A C 0.090 177.709 177.584 0.058 0.000 1.472 1618 A CA 0.536 52.601 52.037 0.046 0.000 0.739 1618 A CB -2.469 16.554 19.000 0.040 0.000 1.096 1618 A HN 0.825 nan 8.150 nan 0.000 0.414 1619 Y N 1.230 121.445 120.300 -0.142 0.000 2.702 1619 Y HA 0.367 4.918 4.550 0.001 0.000 0.336 1619 Y C 1.016 176.724 175.900 -0.319 0.000 1.235 1619 Y CA 1.472 59.334 58.100 -0.397 0.000 1.492 1619 Y CB 0.544 38.644 38.460 -0.599 0.000 1.308 1619 Y HN 1.054 nan 8.280 nan 0.000 0.589 1620 T N 4.617 118.449 114.554 -1.204 0.000 2.886 1620 T HA 0.529 4.880 4.350 0.002 0.000 0.292 1620 T C -0.103 173.958 174.700 -1.065 0.000 1.012 1620 T CA -0.746 60.893 62.100 -0.769 0.000 0.982 1620 T CB -0.072 68.644 68.868 -0.255 0.000 1.018 1620 T HN 1.003 nan 8.240 nan 0.000 0.451 1621 C N 1.648 120.583 119.300 -0.608 0.000 2.553 1621 C HA 0.593 5.054 4.460 0.002 0.000 0.345 1621 C C 2.228 177.155 174.990 -0.105 0.000 1.369 1621 C CA -0.094 58.741 59.018 -0.305 0.000 2.447 1621 C CB -0.060 27.635 27.740 -0.075 0.000 2.358 1621 C HN 0.926 nan 8.230 nan 0.000 0.676 1622 V N 2.137 122.065 119.914 0.024 0.000 2.469 1622 V HA -0.173 3.948 4.120 0.002 0.000 0.251 1622 V C 2.135 178.264 176.094 0.058 0.000 1.064 1622 V CA 2.525 64.875 62.300 0.084 0.000 1.066 1622 V CB -0.884 31.003 31.823 0.106 0.000 0.667 1622 V HN 0.890 nan 8.190 nan 0.000 0.461 1623 N N -0.841 117.876 118.700 0.029 0.000 2.457 1623 N HA -0.028 4.713 4.740 0.002 0.000 0.180 1623 N C 1.257 176.765 175.510 -0.003 0.000 1.050 1623 N CA 1.501 54.564 53.050 0.020 0.000 0.906 1623 N CB -0.165 38.336 38.487 0.023 0.000 0.968 1623 N HN 0.539 nan 8.380 nan 0.000 0.445 1624 C N -0.092 119.190 119.300 -0.031 0.000 3.183 1624 C HA 0.232 4.693 4.460 0.002 0.000 0.285 1624 C C 0.739 175.696 174.990 -0.056 0.000 1.313 1624 C CA -0.370 58.618 59.018 -0.050 0.000 1.711 1624 C CB -0.532 27.161 27.740 -0.079 0.000 2.135 1624 C HN 0.122 nan 8.230 nan 0.000 0.651 1625 T N 2.169 116.698 114.554 -0.041 0.000 2.743 1625 T HA 0.196 4.547 4.350 0.002 0.000 0.293 1625 T C 0.885 175.512 174.700 -0.122 0.000 0.945 1625 T CA 0.102 62.168 62.100 -0.057 0.000 1.030 1625 T CB 1.255 70.135 68.868 0.020 0.000 0.912 1625 T HN 0.567 nan 8.240 nan 0.000 0.483 1626 E N 3.652 123.760 120.200 -0.153 0.000 2.021 1626 E HA 0.059 4.410 4.350 0.002 0.000 0.189 1626 E C 0.607 177.038 176.600 -0.282 0.000 0.980 1626 E CA 0.619 56.922 56.400 -0.160 0.000 0.803 1626 E CB 0.219 29.854 29.700 -0.108 0.000 0.766 1626 E HN 0.425 nan 8.360 nan 0.000 0.449 1627 R N 0.010 120.302 120.500 -0.347 0.000 2.787 1627 R HA 0.566 4.907 4.340 0.002 0.000 0.271 1627 R C -0.969 174.976 176.300 -0.592 0.000 0.993 1627 R CA -0.762 55.134 56.100 -0.340 0.000 0.993 1627 R CB 1.368 31.564 30.300 -0.172 0.000 1.155 1627 R HN 0.207 nan 8.270 nan 0.000 0.486 1628 H N 0.916 119.963 119.070 -0.039 0.000 2.689 1628 H HA 0.284 4.841 4.556 0.002 0.000 0.346 1628 H C -1.967 173.327 175.328 -0.057 0.000 1.037 1628 H CA -1.588 54.428 56.048 -0.052 0.000 1.234 1628 H CB 1.414 31.155 29.762 -0.034 0.000 1.572 1628 H HN 0.464 nan 8.280 nan 0.000 0.524 1629 P HA 0.348 nan 4.420 nan 0.000 0.276 1629 P C -0.461 176.777 177.300 -0.103 0.000 1.244 1629 P CA -0.745 62.352 63.100 -0.006 0.000 0.801 1629 P CB 1.110 32.765 31.700 -0.076 0.000 1.006 1630 A N 1.565 124.289 122.820 -0.160 0.000 2.498 1630 A HA -0.003 4.318 4.320 0.002 0.000 0.239 1630 A C 1.475 178.871 177.584 -0.313 0.000 1.068 1630 A CA -0.163 51.718 52.037 -0.259 0.000 0.766 1630 A CB -0.012 18.784 19.000 -0.340 0.000 1.003 1630 A HN 0.776 nan 8.150 nan 0.000 0.497 1631 E N 2.645 122.749 120.200 -0.160 0.000 2.118 1631 E HA -0.199 4.152 4.350 0.002 0.000 0.195 1631 E C 1.703 178.272 176.600 -0.052 0.000 0.992 1631 E CA 2.098 58.444 56.400 -0.089 0.000 0.804 1631 E CB -0.239 29.447 29.700 -0.023 0.000 0.741 1631 E HN 0.960 nan 8.360 nan 0.000 0.458 1632 W N 1.008 122.290 121.300 -0.029 0.000 2.374 1632 W HA -0.087 4.573 4.660 0.001 0.000 0.288 1632 W C 2.012 178.553 176.519 0.037 0.000 1.218 1632 W CA 0.736 58.084 57.345 0.005 0.000 1.245 1632 W CB -0.966 28.503 29.460 0.014 0.000 1.126 1632 W HN 0.028 nan 8.180 nan 0.000 0.545 1633 R N 1.044 121.004 120.500 -0.900 0.000 2.075 1633 R HA -0.091 4.250 4.340 0.002 0.000 0.232 1633 R C 2.589 178.708 176.300 -0.301 0.000 1.126 1633 R CA 1.833 57.411 56.100 -0.871 0.000 0.963 1633 R CB -0.475 29.184 30.300 -1.068 0.000 0.858 1633 R HN 0.236 nan 8.270 nan 0.000 0.435 1634 L N -0.250 120.832 121.223 -0.237 0.000 2.093 1634 L HA -0.087 4.254 4.340 0.002 0.000 0.208 1634 L C 2.625 179.469 176.870 -0.044 0.000 1.085 1634 L CA 1.175 55.946 54.840 -0.115 0.000 0.755 1634 L CB -0.517 41.483 42.059 -0.098 0.000 0.904 1634 L HN 0.286 nan 8.230 nan 0.000 0.435 1635 A N 0.005 122.821 122.820 -0.007 0.000 1.898 1635 A HA -0.201 4.120 4.320 0.002 0.000 0.216 1635 A C 2.198 179.822 177.584 0.066 0.000 1.181 1635 A CA 1.506 53.569 52.037 0.042 0.000 0.620 1635 A CB -0.594 18.455 19.000 0.082 0.000 0.819 1635 A HN 0.310 nan 8.150 nan 0.000 0.442 1636 L N 0.134 121.420 121.223 0.104 0.000 2.093 1636 L HA -0.086 4.255 4.340 0.002 0.000 0.208 1636 L C 2.099 179.012 176.870 0.072 0.000 1.085 1636 L CA 2.246 57.159 54.840 0.123 0.000 0.755 1636 L CB -0.693 41.502 42.059 0.227 0.000 0.904 1636 L HN 0.516 nan 8.230 nan 0.000 0.435 1637 E N -0.524 119.695 120.200 0.033 0.000 2.077 1637 E HA -0.272 4.079 4.350 0.002 0.000 0.193 1637 E C 2.097 178.710 176.600 0.022 0.000 0.989 1637 E CA 1.370 57.781 56.400 0.018 0.000 0.800 1637 E CB -0.161 29.530 29.700 -0.014 0.000 0.746 1637 E HN 0.451 nan 8.360 nan 0.000 0.452 1638 K N 1.305 121.715 120.400 0.017 0.000 2.057 1638 K HA -0.218 4.103 4.320 0.002 0.000 0.206 1638 K C 2.139 178.753 176.600 0.023 0.000 1.050 1638 K CA 1.384 57.680 56.287 0.015 0.000 0.935 1638 K CB 0.042 32.547 32.500 0.008 0.000 0.715 1638 K HN 0.032 nan 8.250 nan 0.000 0.439 1639 E N 0.594 120.816 120.200 0.037 0.000 2.085 1639 E HA -0.225 4.126 4.350 0.002 0.000 0.194 1639 E C 2.082 178.720 176.600 0.063 0.000 0.994 1639 E CA 1.098 57.525 56.400 0.044 0.000 0.801 1639 E CB -0.087 29.648 29.700 0.059 0.000 0.743 1639 E HN 0.280 nan 8.360 nan 0.000 0.453 1640 L N 1.164 122.437 121.223 0.083 0.000 2.012 1640 L HA -0.231 4.110 4.340 0.002 0.000 0.210 1640 L C 2.242 179.144 176.870 0.054 0.000 1.073 1640 L CA 1.810 56.718 54.840 0.113 0.000 0.748 1640 L CB -0.551 41.558 42.059 0.082 0.000 0.891 1640 L HN 0.122 nan 8.230 nan 0.000 0.431 1641 Q N -0.226 119.587 119.800 0.021 0.000 2.084 1641 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 1641 Q C 2.291 178.274 176.000 -0.030 0.000 0.978 1641 Q CA 1.582 57.380 55.803 -0.008 0.000 0.844 1641 Q CB -0.451 28.291 28.738 0.006 0.000 0.898 1641 Q HN 0.521 nan 8.270 nan 0.000 0.426 1642 I N 0.535 121.094 120.570 -0.017 0.000 2.315 1642 I HA -0.171 4.000 4.170 0.002 0.000 0.248 1642 I C 2.123 178.199 176.117 -0.068 0.000 1.117 1642 I CA 1.013 62.293 61.300 -0.033 0.000 1.404 1642 I CB -1.138 36.849 38.000 -0.023 0.000 1.071 1642 I HN 0.056 nan 8.210 nan 0.000 0.419 1643 S N 1.045 116.703 115.700 -0.070 0.000 2.368 1643 S HA -0.064 4.407 4.470 0.002 0.000 0.224 1643 S C 2.128 176.619 174.600 -0.181 0.000 1.029 1643 S CA 0.997 59.093 58.200 -0.174 0.000 0.988 1643 S CB -0.301 62.788 63.200 -0.186 0.000 0.838 1643 S HN 0.353 nan 8.310 nan 0.000 0.462 1644 L N 1.335 122.476 121.223 -0.138 0.000 2.046 1644 L HA -0.136 4.205 4.340 0.002 0.000 0.208 1644 L C 2.561 179.230 176.870 -0.335 0.000 1.077 1644 L CA 1.363 55.913 54.840 -0.482 0.000 0.747 1644 L CB -0.460 41.162 42.059 -0.727 0.000 0.896 1644 L HN 0.280 nan 8.230 nan 0.000 0.432 1645 K N 0.088 120.387 120.400 -0.168 0.000 2.097 1645 K HA -0.250 4.071 4.320 0.002 0.000 0.206 1645 K C 2.201 178.785 176.600 -0.027 0.000 1.049 1645 K CA 1.379 57.631 56.287 -0.058 0.000 0.933 1645 K CB -0.026 32.457 32.500 -0.028 0.000 0.717 1645 K HN 0.259 nan 8.250 nan 0.000 0.442 1646 Q N 0.235 119.996 119.800 -0.064 0.000 2.084 1646 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 1646 Q C 1.904 177.888 176.000 -0.026 0.000 0.978 1646 Q CA 1.666 57.435 55.803 -0.056 0.000 0.844 1646 Q CB 0.139 28.810 28.738 -0.111 0.000 0.898 1646 Q HN 0.210 nan 8.270 nan 0.000 0.426 1647 V N 0.775 120.683 119.914 -0.011 0.000 2.307 1647 V HA -0.248 3.873 4.120 0.002 0.000 0.245 1647 V C 2.256 178.464 176.094 0.190 0.000 1.045 1647 V CA 1.452 63.807 62.300 0.092 0.000 1.024 1647 V CB -0.582 31.393 31.823 0.252 0.000 0.651 1647 V HN 0.393 nan 8.190 nan 0.000 0.449 1648 L N 0.079 121.461 121.223 0.266 0.000 2.046 1648 L HA -0.153 4.188 4.340 0.002 0.000 0.208 1648 L C 2.466 179.422 176.870 0.143 0.000 1.077 1648 L CA 2.441 57.429 54.840 0.247 0.000 0.747 1648 L CB -1.010 41.214 42.059 0.275 0.000 0.896 1648 L HN 0.358 nan 8.230 nan 0.000 0.432 1649 T N -0.173 114.442 114.554 0.103 0.000 2.720 1649 T HA -0.180 4.171 4.350 0.002 0.000 0.268 1649 T C 1.906 176.668 174.700 0.102 0.000 1.037 1649 T CA 1.355 63.505 62.100 0.082 0.000 1.144 1649 T CB -0.541 68.359 68.868 0.054 0.000 0.864 1649 T HN 0.531 nan 8.240 nan 0.000 0.444 1650 A N 1.183 124.064 122.820 0.101 0.000 1.933 1650 A HA 0.016 4.336 4.320 0.002 0.000 0.218 1650 A C 2.301 180.050 177.584 0.275 0.000 1.175 1650 A CA 1.157 53.279 52.037 0.142 0.000 0.628 1650 A CB -0.760 18.258 19.000 0.030 0.000 0.814 1650 A HN 0.484 nan 8.150 nan 0.000 0.444 1651 L N -0.781 120.585 121.223 0.239 0.000 2.027 1651 L HA -0.125 4.216 4.340 0.002 0.000 0.206 1651 L C 2.441 179.442 176.870 0.218 0.000 1.074 1651 L CA 0.975 56.009 54.840 0.322 0.000 0.745 1651 L CB -0.591 41.596 42.059 0.214 0.000 0.898 1651 L HN 0.343 nan 8.230 nan 0.000 0.433 1652 L N -0.138 121.167 121.223 0.136 0.000 2.275 1652 L HA -0.133 4.208 4.340 0.002 0.000 0.215 1652 L C 1.738 178.661 176.870 0.089 0.000 1.119 1652 L CA 0.597 55.486 54.840 0.082 0.000 0.790 1652 L CB -0.530 41.562 42.059 0.053 0.000 0.919 1652 L HN 0.349 nan 8.230 nan 0.000 0.443 1653 N N -0.553 118.216 118.700 0.115 0.000 2.461 1653 N HA -0.048 4.693 4.740 0.002 0.000 0.188 1653 N C 0.660 176.219 175.510 0.081 0.000 1.134 1653 N CA 0.260 53.368 53.050 0.096 0.000 0.878 1653 N CB 0.192 38.738 38.487 0.097 0.000 0.972 1653 N HN 0.050 nan 8.380 nan 0.000 0.456 1654 S N 0.365 116.116 115.700 0.085 0.000 2.430 1654 S HA 0.270 4.741 4.470 0.002 0.000 0.289 1654 S C 1.230 175.833 174.600 0.005 0.000 1.143 1654 S CA -0.685 57.508 58.200 -0.011 0.000 1.067 1654 S CB 0.987 64.109 63.200 -0.130 0.000 0.964 1654 S HN 0.095 nan 8.310 nan 0.000 0.485 1655 R N 2.679 123.177 120.500 -0.004 0.000 2.083 1655 R HA -0.079 4.262 4.340 0.002 0.000 0.237 1655 R C 2.036 178.363 176.300 0.045 0.000 1.137 1655 R CA 2.138 58.255 56.100 0.028 0.000 0.951 1655 R CB -0.985 29.323 30.300 0.013 0.000 0.851 1655 R HN 0.622 nan 8.270 nan 0.000 0.434 1656 T N 0.291 114.841 114.554 -0.007 0.000 2.746 1656 T HA -0.124 4.227 4.350 0.002 0.000 0.267 1656 T C 1.890 176.623 174.700 0.056 0.000 1.039 1656 T CA 1.863 63.967 62.100 0.007 0.000 1.142 1656 T CB -0.298 68.538 68.868 -0.054 0.000 0.866 1656 T HN 0.327 nan 8.240 nan 0.000 0.444 1657 T N 1.374 115.939 114.554 0.018 0.000 2.737 1657 T HA -0.096 4.255 4.350 0.002 0.000 0.265 1657 T C 2.337 177.075 174.700 0.064 0.000 1.038 1657 T CA 1.449 63.585 62.100 0.059 0.000 1.144 1657 T CB -0.473 68.459 68.868 0.105 0.000 0.866 1657 T HN 0.359 nan 8.240 nan 0.000 0.434 1658 S N 0.396 116.134 115.700 0.063 0.000 2.356 1658 S HA -0.226 4.245 4.470 0.002 0.000 0.223 1658 S C 2.040 176.671 174.600 0.051 0.000 1.032 1658 S CA 1.348 59.570 58.200 0.036 0.000 1.005 1658 S CB -0.605 62.625 63.200 0.051 0.000 0.867 1658 S HN 0.633 nan 8.310 nan 0.000 0.449 1659 H N 0.339 119.428 119.070 0.030 0.000 2.357 1659 H HA -0.138 4.419 4.556 0.002 0.000 0.296 1659 H C 2.158 177.510 175.328 0.040 0.000 1.108 1659 H CA 2.014 58.090 56.048 0.046 0.000 1.273 1659 H CB -0.442 29.338 29.762 0.030 0.000 1.367 1659 H HN 0.449 nan 8.280 nan 0.000 0.498 1660 L N 0.225 121.511 121.223 0.105 0.000 2.209 1660 L HA 0.026 4.367 4.340 0.002 0.000 0.207 1660 L C 1.962 178.820 176.870 -0.020 0.000 1.094 1660 L CA 1.054 55.928 54.840 0.058 0.000 0.790 1660 L CB -0.005 42.123 42.059 0.114 0.000 0.932 1660 L HN 0.254 nan 8.230 nan 0.000 0.447 1661 L N -2.170 119.034 121.223 -0.033 0.000 2.749 1661 L HA 0.236 4.577 4.340 0.002 0.000 0.242 1661 L C 2.320 179.107 176.870 -0.138 0.000 1.103 1661 L CA -0.030 54.766 54.840 -0.073 0.000 0.906 1661 L CB -0.198 41.820 42.059 -0.068 0.000 1.228 1661 L HN 0.065 nan 8.230 nan 0.000 0.517 1662 R N 0.617 121.001 120.500 -0.192 0.000 2.073 1662 R HA -0.099 4.242 4.340 0.002 0.000 0.234 1662 R C -0.331 175.606 176.300 -0.604 0.000 1.134 1662 R CA 1.447 57.285 56.100 -0.437 0.000 0.952 1662 R CB 0.128 30.078 30.300 -0.584 0.000 0.850 1662 R HN 0.138 nan 8.270 nan 0.000 0.433 1663 Y N 0.160 120.427 120.300 -0.056 0.000 2.331 1663 Y HA 0.388 4.938 4.550 -0.001 0.000 0.334 1663 Y C 0.177 176.037 175.900 -0.066 0.000 0.960 1663 Y CA -1.018 57.050 58.100 -0.054 0.000 1.130 1663 Y CB 1.262 39.690 38.460 -0.054 0.000 1.164 1663 Y HN -0.052 nan 8.280 nan 0.000 0.458 1705 P HA 0.163 nan 4.420 nan 0.000 0.271 1705 P C -0.404 176.855 177.300 -0.069 0.000 1.216 1705 P CA -0.405 62.667 63.100 -0.047 0.000 0.776 1705 P CB 0.729 32.418 31.700 -0.017 0.000 0.881 1706 L N 1.454 122.641 121.223 -0.059 0.000 2.664 1706 L HA 0.239 4.580 4.340 0.002 0.000 0.233 1706 L C 0.121 176.947 176.870 -0.074 0.000 1.113 1706 L CA 0.846 55.646 54.840 -0.067 0.000 0.896 1706 L CB -0.564 41.468 42.059 -0.045 0.000 1.163 1706 L HN 0.522 nan 8.230 nan 0.000 0.497 1707 D N -3.857 116.496 120.400 -0.079 0.000 2.643 1707 D HA 0.196 4.837 4.640 0.002 0.000 0.283 1707 D C 0.750 176.977 176.300 -0.122 0.000 1.242 1707 D CA -0.689 53.249 54.000 -0.104 0.000 0.863 1707 D CB 0.212 40.955 40.800 -0.094 0.000 1.382 1707 D HN -0.205 nan 8.370 nan 0.000 0.444 1708 L N -0.650 120.477 121.223 -0.160 0.000 2.131 1708 L HA -0.093 4.248 4.340 0.002 0.000 0.210 1708 L C 2.180 178.969 176.870 -0.135 0.000 1.092 1708 L CA 1.476 56.227 54.840 -0.150 0.000 0.759 1708 L CB -0.384 41.585 42.059 -0.151 0.000 0.903 1708 L HN 0.563 nan 8.230 nan 0.000 0.435 1709 E N 0.766 120.835 120.200 -0.218 0.000 2.110 1709 E HA -0.170 4.181 4.350 0.002 0.000 0.193 1709 E C 2.128 178.707 176.600 -0.035 0.000 0.988 1709 E CA 1.465 57.776 56.400 -0.148 0.000 0.804 1709 E CB -0.299 29.289 29.700 -0.186 0.000 0.745 1709 E HN 0.345 nan 8.360 nan 0.000 0.458 1710 G N -0.208 108.573 108.800 -0.031 0.000 2.422 1710 G HA2 -0.205 3.756 3.960 0.002 0.000 0.218 1710 G HA3 -0.205 3.756 3.960 0.002 0.000 0.218 1710 G C 1.686 176.607 174.900 0.036 0.000 1.146 1710 G CA 0.939 46.039 45.100 -0.001 0.000 0.769 1710 G HN 0.257 nan 8.290 nan 0.000 0.547 1711 V N 0.709 120.653 119.914 0.049 0.000 2.358 1711 V HA -0.133 3.988 4.120 0.002 0.000 0.246 1711 V C 2.650 178.882 176.094 0.230 0.000 1.047 1711 V CA 2.171 64.577 62.300 0.177 0.000 1.035 1711 V CB -0.366 31.501 31.823 0.073 0.000 0.658 1711 V HN 0.417 nan 8.190 nan 0.000 0.452 1712 K N 0.100 120.572 120.400 0.120 0.000 2.026 1712 K HA -0.192 4.129 4.320 0.002 0.000 0.208 1712 K C 2.435 179.100 176.600 0.108 0.000 1.048 1712 K CA 1.528 57.885 56.287 0.116 0.000 0.929 1712 K CB -0.124 32.410 32.500 0.056 0.000 0.713 1712 K HN 0.333 nan 8.250 nan 0.000 0.439 1713 R N 0.490 121.034 120.500 0.074 0.000 2.081 1713 R HA -0.136 4.205 4.340 0.002 0.000 0.235 1713 R C 2.455 178.781 176.300 0.044 0.000 1.131 1713 R CA 1.586 57.717 56.100 0.051 0.000 0.960 1713 R CB -0.186 30.133 30.300 0.032 0.000 0.856 1713 R HN 0.202 nan 8.270 nan 0.000 0.436 1714 K N 0.754 121.180 120.400 0.043 0.000 2.057 1714 K HA -0.130 4.191 4.320 0.002 0.000 0.206 1714 K C 2.138 178.749 176.600 0.018 0.000 1.050 1714 K CA 1.273 57.532 56.287 -0.047 0.000 0.935 1714 K CB -0.006 32.387 32.500 -0.179 0.000 0.715 1714 K HN 0.084 nan 8.250 nan 0.000 0.439 1715 M N 0.832 120.580 119.600 0.247 0.000 2.099 1715 M HA -0.168 4.313 4.480 0.002 0.000 0.262 1715 M C 0.939 177.331 176.300 0.152 0.000 1.067 1715 M CA 1.842 57.346 55.300 0.341 0.000 1.124 1715 M CB -0.074 32.751 32.600 0.375 0.000 1.353 1715 M HN 0.089 nan 8.290 nan 0.000 0.410 1716 D N 0.412 120.877 120.400 0.109 0.000 2.221 1716 D HA -0.185 4.456 4.640 0.002 0.000 0.204 1716 D C 1.606 177.932 176.300 0.043 0.000 0.982 1716 D CA 1.222 55.261 54.000 0.065 0.000 0.857 1716 D CB -0.300 40.533 40.800 0.055 0.000 0.934 1716 D HN 0.592 nan 8.370 nan 0.000 0.475 1717 Q N -0.623 119.197 119.800 0.034 0.000 2.403 1717 Q HA 0.206 4.547 4.340 0.002 0.000 0.203 1717 Q C 0.977 176.982 176.000 0.007 0.000 0.932 1717 Q CA 0.375 56.185 55.803 0.011 0.000 0.945 1717 Q CB 0.585 29.319 28.738 -0.007 0.000 1.045 1717 Q HN 0.253 nan 8.270 nan 0.000 0.511 1718 G N 1.507 110.324 108.800 0.028 0.000 2.176 1718 G HA2 -0.324 3.637 3.960 0.002 0.000 0.252 1718 G HA3 -0.324 3.637 3.960 0.002 0.000 0.252 1718 G C 0.220 175.126 174.900 0.009 0.000 1.024 1718 G CA 0.535 45.653 45.100 0.031 0.000 0.755 1718 G HN 0.510 nan 8.290 nan 0.000 0.507 1719 N N -1.266 117.412 118.700 -0.037 0.000 2.412 1719 N HA 0.119 4.860 4.740 0.002 0.000 0.184 1719 N C 0.180 175.596 175.510 -0.157 0.000 1.101 1719 N CA -0.070 52.908 53.050 -0.119 0.000 0.881 1719 N CB 0.171 38.539 38.487 -0.198 0.000 0.969 1719 N HN 0.561 nan 8.380 nan 0.000 0.459 1720 Y N 0.483 120.797 120.300 0.024 0.000 2.365 1720 Y HA 0.062 4.613 4.550 0.002 0.000 0.340 1720 Y C 1.531 177.435 175.900 0.007 0.000 1.016 1720 Y CA -0.214 57.904 58.100 0.030 0.000 1.196 1720 Y CB 1.169 39.657 38.460 0.046 0.000 1.167 1720 Y HN 0.013 nan 8.280 nan 0.000 0.509 1721 T N -2.337 112.318 114.554 0.168 0.000 3.044 1721 T HA 0.218 4.569 4.350 0.002 0.000 0.260 1721 T C 0.120 174.872 174.700 0.086 0.000 1.019 1721 T CA 0.147 62.304 62.100 0.096 0.000 0.921 1721 T CB -0.013 68.890 68.868 0.060 0.000 1.053 1721 T HN 0.455 nan 8.240 nan 0.000 0.533 1722 S N -0.541 115.225 115.700 0.109 0.000 2.550 1722 S HA 0.562 5.033 4.470 0.002 0.000 0.270 1722 S C 0.615 175.197 174.600 -0.030 0.000 1.145 1722 S CA -0.544 57.687 58.200 0.052 0.000 0.852 1722 S CB 1.626 64.876 63.200 0.084 0.000 1.119 1722 S HN -0.115 nan 8.310 nan 0.000 0.465 1723 V N 1.751 121.551 119.914 -0.190 0.000 2.358 1723 V HA -0.079 4.042 4.120 0.002 0.000 0.246 1723 V C 2.356 178.198 176.094 -0.420 0.000 1.047 1723 V CA 1.900 63.874 62.300 -0.543 0.000 1.035 1723 V CB -0.906 30.263 31.823 -1.090 0.000 0.658 1723 V HN 0.828 nan 8.190 nan 0.000 0.452 1724 L N 0.566 121.704 121.223 -0.141 0.000 2.046 1724 L HA -0.191 4.150 4.340 0.002 0.000 0.208 1724 L C 2.455 179.411 176.870 0.143 0.000 1.077 1724 L CA 2.386 57.320 54.840 0.156 0.000 0.747 1724 L CB -0.689 41.552 42.059 0.303 0.000 0.896 1724 L HN 0.502 nan 8.230 nan 0.000 0.432 1725 E N -1.232 119.052 120.200 0.140 0.000 2.051 1725 E HA -0.306 4.045 4.350 0.002 0.000 0.192 1725 E C 2.208 178.928 176.600 0.201 0.000 0.991 1725 E CA 1.590 58.107 56.400 0.196 0.000 0.799 1725 E CB -0.434 29.427 29.700 0.269 0.000 0.748 1725 E HN 0.506 nan 8.360 nan 0.000 0.449 1726 F N 1.074 120.960 119.950 -0.106 0.000 2.102 1726 F HA -0.188 4.339 4.527 0.000 0.000 0.298 1726 F C 2.622 178.298 175.800 -0.206 0.000 1.105 1726 F CA 1.883 59.604 58.000 -0.466 0.000 1.239 1726 F CB -0.755 37.849 39.000 -0.661 0.000 0.991 1726 F HN 0.029 nan 8.300 nan 0.000 0.474 1727 S N -0.027 115.640 115.700 -0.054 0.000 2.356 1727 S HA -0.213 4.257 4.470 0.002 0.000 0.223 1727 S C 1.871 176.452 174.600 -0.031 0.000 1.032 1727 S CA 1.829 60.056 58.200 0.043 0.000 1.005 1727 S CB -0.672 62.670 63.200 0.237 0.000 0.867 1727 S HN 0.492 nan 8.310 nan 0.000 0.449 1728 D N 1.184 121.591 120.400 0.011 0.000 2.117 1728 D HA -0.083 4.558 4.640 0.002 0.000 0.197 1728 D C 1.661 177.794 176.300 -0.278 0.000 0.987 1728 D CA 1.158 55.120 54.000 -0.062 0.000 0.829 1728 D CB -0.667 40.162 40.800 0.049 0.000 0.961 1728 D HN 0.412 nan 8.370 nan 0.000 0.460 1729 D N 0.168 120.431 120.400 -0.229 0.000 2.123 1729 D HA -0.102 4.539 4.640 0.002 0.000 0.196 1729 D C 2.241 178.328 176.300 -0.357 0.000 0.992 1729 D CA 0.535 54.386 54.000 -0.248 0.000 0.833 1729 D CB -0.205 40.543 40.800 -0.088 0.000 0.954 1729 D HN 0.295 nan 8.370 nan 0.000 0.455 1730 I N -0.000 120.278 120.570 -0.487 0.000 2.353 1730 I HA -0.170 4.001 4.170 0.002 0.000 0.248 1730 I C 2.327 178.056 176.117 -0.647 0.000 1.119 1730 I CA 0.344 61.263 61.300 -0.634 0.000 1.417 1730 I CB -0.050 37.382 38.000 -0.948 0.000 1.078 1730 I HN -0.118 nan 8.210 nan 0.000 0.421 1731 V N 1.237 120.786 119.914 -0.610 0.000 2.332 1731 V HA -0.303 3.818 4.120 0.002 0.000 0.248 1731 V C 2.435 178.216 176.094 -0.522 0.000 1.055 1731 V CA 1.883 63.738 62.300 -0.742 0.000 1.038 1731 V CB -0.703 30.609 31.823 -0.853 0.000 0.651 1731 V HN 0.392 nan 8.190 nan 0.000 0.450 1732 K N -0.262 119.881 120.400 -0.428 0.000 2.063 1732 K HA -0.134 4.187 4.320 0.002 0.000 0.208 1732 K C 2.025 178.484 176.600 -0.235 0.000 1.048 1732 K CA 1.671 57.758 56.287 -0.334 0.000 0.928 1732 K CB -0.327 31.915 32.500 -0.430 0.000 0.713 1732 K HN 0.399 nan 8.250 nan 0.000 0.442 1733 I N 0.875 121.291 120.570 -0.257 0.000 2.226 1733 I HA -0.284 3.887 4.170 0.002 0.000 0.245 1733 I C 2.223 178.257 176.117 -0.138 0.000 1.100 1733 I CA 1.259 62.445 61.300 -0.191 0.000 1.374 1733 I CB -0.230 37.642 38.000 -0.214 0.000 1.057 1733 I HN 0.118 nan 8.210 nan 0.000 0.413 1734 I N 0.088 120.557 120.570 -0.169 0.000 2.202 1734 I HA -0.304 3.867 4.170 0.002 0.000 0.242 1734 I C 2.660 178.809 176.117 0.053 0.000 1.091 1734 I CA 1.268 62.544 61.300 -0.039 0.000 1.368 1734 I CB -0.308 37.707 38.000 0.026 0.000 1.058 1734 I HN 0.245 nan 8.210 nan 0.000 0.410 1735 Q N 1.171 120.999 119.800 0.046 0.000 2.124 1735 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 1735 Q C 2.128 178.162 176.000 0.058 0.000 0.977 1735 Q CA 2.110 57.982 55.803 0.116 0.000 0.850 1735 Q CB -0.311 28.494 28.738 0.112 0.000 0.901 1735 Q HN 0.500 nan 8.270 nan 0.000 0.429 1736 A N 0.105 122.925 122.820 0.001 0.000 1.902 1736 A HA -0.059 4.262 4.320 0.002 0.000 0.217 1736 A C 2.266 179.855 177.584 0.009 0.000 1.181 1736 A CA 1.870 53.905 52.037 -0.004 0.000 0.623 1736 A CB -1.128 17.849 19.000 -0.037 0.000 0.818 1736 A HN 0.495 nan 8.150 nan 0.000 0.443 1737 A N -0.021 122.804 122.820 0.007 0.000 1.877 1737 A HA -0.071 4.250 4.320 0.002 0.000 0.216 1737 A C 2.123 179.730 177.584 0.038 0.000 1.186 1737 A CA 1.482 53.530 52.037 0.018 0.000 0.620 1737 A CB -0.621 18.387 19.000 0.014 0.000 0.822 1737 A HN 0.486 nan 8.150 nan 0.000 0.443 1738 I N 0.272 120.877 120.570 0.058 0.000 2.208 1738 I HA -0.277 3.894 4.170 0.002 0.000 0.245 1738 I C 1.802 177.952 176.117 0.055 0.000 1.097 1738 I CA 1.276 62.617 61.300 0.067 0.000 1.363 1738 I CB -0.465 37.594 38.000 0.099 0.000 1.051 1738 I HN 0.316 nan 8.210 nan 0.000 0.413 1739 N N 0.342 119.074 118.700 0.054 0.000 2.381 1739 N HA -0.106 4.635 4.740 0.002 0.000 0.182 1739 N C 1.704 177.234 175.510 0.033 0.000 1.025 1739 N CA 1.597 54.674 53.050 0.044 0.000 0.888 1739 N CB -0.102 38.411 38.487 0.043 0.000 0.965 1739 N HN 0.415 nan 8.380 nan 0.000 0.438 1740 S N -0.668 115.049 115.700 0.029 0.000 2.603 1740 S HA 0.048 4.519 4.470 0.002 0.000 0.232 1740 S C 0.616 175.231 174.600 0.025 0.000 1.016 1740 S CA -0.379 57.835 58.200 0.023 0.000 0.976 1740 S CB 0.150 63.359 63.200 0.016 0.000 0.921 1740 S HN 0.141 nan 8.310 nan 0.000 0.516 1741 D N 1.535 121.953 120.400 0.030 0.000 2.336 1741 D HA 0.407 5.048 4.640 0.002 0.000 0.229 1741 D C 1.165 177.485 176.300 0.032 0.000 1.061 1741 D CA 0.640 54.661 54.000 0.034 0.000 0.875 1741 D CB -0.469 40.357 40.800 0.044 0.000 0.904 1741 D HN 0.668 nan 8.370 nan 0.000 0.525 1742 G N -0.931 107.886 108.800 0.027 0.000 2.660 1742 G HA2 0.062 4.023 3.960 0.002 0.000 0.215 1742 G HA3 0.062 4.023 3.960 0.002 0.000 0.215 1742 G C 0.481 175.394 174.900 0.022 0.000 1.345 1742 G CA -0.329 44.785 45.100 0.024 0.000 0.877 1742 G HN 0.739 nan 8.290 nan 0.000 0.549 1743 G N -0.749 108.062 108.800 0.018 0.000 3.651 1743 G HA2 0.473 4.434 3.960 0.002 0.000 0.279 1743 G HA3 0.473 4.434 3.960 0.002 0.000 0.279 1743 G C 0.452 175.360 174.900 0.013 0.000 1.024 1743 G CA 0.789 45.899 45.100 0.016 0.000 0.813 1743 G HN 0.703 nan 8.290 nan 0.000 0.518 1744 Q N 0.502 120.310 119.800 0.014 0.000 2.361 1744 Q HA 0.181 4.522 4.340 0.002 0.000 0.276 1744 Q C -1.320 174.685 176.000 0.008 0.000 1.022 1744 Q CA -1.048 54.761 55.803 0.010 0.000 0.898 1744 Q CB 1.797 30.541 28.738 0.011 0.000 1.246 1744 Q HN 0.013 nan 8.270 nan 0.000 0.410 1745 P HA -0.201 nan 4.420 nan 0.000 0.215 1745 P C 0.355 177.656 177.300 0.001 0.000 1.157 1745 P CA 1.187 64.288 63.100 0.003 0.000 0.868 1745 P CB 0.308 32.008 31.700 0.000 0.000 0.788 1746 E N -0.819 119.380 120.200 -0.002 0.000 2.153 1746 E HA -0.119 4.232 4.350 0.002 0.000 0.194 1746 E C 1.993 178.592 176.600 -0.001 0.000 0.988 1746 E CA 0.847 57.243 56.400 -0.006 0.000 0.811 1746 E CB -0.638 29.054 29.700 -0.014 0.000 0.746 1746 E HN 0.250 nan 8.360 nan 0.000 0.466 1747 I N 1.151 121.725 120.570 0.007 0.000 2.286 1747 I HA -0.196 3.975 4.170 0.002 0.000 0.245 1747 I C 2.086 178.215 176.117 0.020 0.000 1.104 1747 I CA 0.946 62.257 61.300 0.018 0.000 1.397 1747 I CB -0.738 37.277 38.000 0.025 0.000 1.072 1747 I HN 0.012 nan 8.210 nan 0.000 0.417 1748 K N 1.280 121.689 120.400 0.016 0.000 2.057 1748 K HA -0.150 4.171 4.320 0.002 0.000 0.207 1748 K C 2.011 178.618 176.600 0.013 0.000 1.049 1748 K CA 1.191 57.487 56.287 0.016 0.000 0.931 1748 K CB -0.286 32.221 32.500 0.012 0.000 0.714 1748 K HN 0.385 nan 8.250 nan 0.000 0.440 1749 K N 0.384 120.789 120.400 0.008 0.000 2.057 1749 K HA -0.039 4.282 4.320 0.002 0.000 0.206 1749 K C 2.203 178.807 176.600 0.007 0.000 1.050 1749 K CA 1.133 57.422 56.287 0.004 0.000 0.935 1749 K CB -0.137 32.362 32.500 -0.002 0.000 0.715 1749 K HN 0.086 nan 8.250 nan 0.000 0.439 1750 A N 2.059 124.885 122.820 0.009 0.000 1.972 1750 A HA -0.185 4.136 4.320 0.002 0.000 0.219 1750 A C 1.761 179.364 177.584 0.032 0.000 1.169 1750 A CA 1.472 53.517 52.037 0.013 0.000 0.635 1750 A CB -0.455 18.551 19.000 0.011 0.000 0.810 1750 A HN 0.233 nan 8.150 nan 0.000 0.446 1751 N N 0.524 119.245 118.700 0.036 0.000 2.069 1751 N HA -0.118 4.623 4.740 0.002 0.000 0.191 1751 N C 1.928 177.468 175.510 0.051 0.000 1.031 1751 N CA 1.797 54.877 53.050 0.051 0.000 0.852 1751 N CB -0.504 38.011 38.487 0.046 0.000 1.018 1751 N HN 0.447 nan 8.380 nan 0.000 0.423 1752 S N 0.622 116.339 115.700 0.029 0.000 2.387 1752 S HA 0.058 4.529 4.470 0.002 0.000 0.226 1752 S C 1.957 176.577 174.600 0.034 0.000 1.026 1752 S CA 0.648 58.857 58.200 0.014 0.000 0.972 1752 S CB -0.005 63.193 63.200 -0.002 0.000 0.814 1752 S HN 0.253 nan 8.310 nan 0.000 0.477 1753 M N 0.963 120.587 119.600 0.039 0.000 2.117 1753 M HA -0.035 4.446 4.480 0.002 0.000 0.262 1753 M C 2.174 178.541 176.300 0.112 0.000 1.065 1753 M CA 1.154 56.486 55.300 0.053 0.000 1.114 1753 M CB -1.316 31.293 32.600 0.014 0.000 1.361 1753 M HN 0.183 nan 8.290 nan 0.000 0.408 1754 V N 0.326 120.308 119.914 0.114 0.000 2.358 1754 V HA -0.255 3.866 4.120 0.002 0.000 0.246 1754 V C 2.473 178.728 176.094 0.270 0.000 1.047 1754 V CA 1.773 64.186 62.300 0.189 0.000 1.035 1754 V CB -0.767 31.139 31.823 0.138 0.000 0.658 1754 V HN 0.474 nan 8.190 nan 0.000 0.452 1755 K N 0.139 120.657 120.400 0.197 0.000 2.026 1755 K HA -0.184 4.137 4.320 0.002 0.000 0.208 1755 K C 2.329 179.043 176.600 0.189 0.000 1.048 1755 K CA 1.974 58.385 56.287 0.206 0.000 0.929 1755 K CB -0.238 32.258 32.500 -0.007 0.000 0.713 1755 K HN 0.415 nan 8.250 nan 0.000 0.439 1756 S N 0.361 116.132 115.700 0.118 0.000 2.383 1756 S HA -0.116 4.355 4.470 0.002 0.000 0.227 1756 S C 1.485 176.189 174.600 0.174 0.000 1.026 1756 S CA 1.084 59.340 58.200 0.094 0.000 0.981 1756 S CB -0.403 62.835 63.200 0.062 0.000 0.818 1756 S HN 0.383 nan 8.310 nan 0.000 0.472 1757 F N 1.735 121.739 119.950 0.089 0.000 2.134 1757 F HA -0.091 4.440 4.527 0.005 0.000 0.299 1757 F C 1.834 177.724 175.800 0.150 0.000 1.097 1757 F CA 0.960 59.018 58.000 0.098 0.000 1.264 1757 F CB -0.606 38.454 39.000 0.102 0.000 1.001 1757 F HN 0.244 nan 8.300 nan 0.000 0.479 1758 F N 0.815 120.814 119.950 0.081 0.000 2.102 1758 F HA -0.170 4.357 4.527 0.000 0.000 0.298 1758 F C 2.117 177.927 175.800 0.016 0.000 1.105 1758 F CA 1.735 59.742 58.000 0.012 0.000 1.239 1758 F CB -0.869 38.224 39.000 0.155 0.000 0.991 1758 F HN -0.006 nan 8.300 nan 0.000 0.474 1759 I N 0.223 120.715 120.570 -0.130 0.000 2.208 1759 I HA -0.312 3.859 4.170 0.002 0.000 0.245 1759 I C 2.610 178.594 176.117 -0.221 0.000 1.097 1759 I CA 1.356 62.520 61.300 -0.227 0.000 1.363 1759 I CB -0.493 37.469 38.000 -0.063 0.000 1.051 1759 I HN 0.105 nan 8.210 nan 0.000 0.413 1760 R N 0.231 120.635 120.500 -0.160 0.000 2.096 1760 R HA -0.165 4.176 4.340 0.002 0.000 0.235 1760 R C 2.349 178.515 176.300 -0.222 0.000 1.127 1760 R CA 1.072 57.081 56.100 -0.152 0.000 0.968 1760 R CB -0.223 30.021 30.300 -0.093 0.000 0.861 1760 R HN 0.418 nan 8.270 nan 0.000 0.440 1761 Q N -0.048 119.554 119.800 -0.330 0.000 2.079 1761 Q HA -0.067 4.274 4.340 0.002 0.000 0.200 1761 Q C 2.089 177.941 176.000 -0.247 0.000 0.974 1761 Q CA 1.173 56.788 55.803 -0.313 0.000 0.840 1761 Q CB -0.115 28.410 28.738 -0.356 0.000 0.898 1761 Q HN 0.304 nan 8.270 nan 0.000 0.430 1762 M N 0.506 119.928 119.600 -0.297 0.000 2.175 1762 M HA -0.109 4.372 4.480 0.002 0.000 0.264 1762 M C 1.741 177.976 176.300 -0.108 0.000 1.063 1762 M CA 1.321 56.518 55.300 -0.172 0.000 1.119 1762 M CB -0.693 31.729 32.600 -0.296 0.000 1.377 1762 M HN 0.259 nan 8.290 nan 0.000 0.415 1763 E N -0.494 119.624 120.200 -0.138 0.000 2.152 1763 E HA -0.167 4.184 4.350 0.002 0.000 0.192 1763 E C 2.138 178.672 176.600 -0.110 0.000 0.983 1763 E CA 0.630 56.970 56.400 -0.100 0.000 0.818 1763 E CB -0.108 29.540 29.700 -0.087 0.000 0.758 1763 E HN 0.420 nan 8.360 nan 0.000 0.467 1764 R N 0.830 121.246 120.500 -0.140 0.000 2.066 1764 R HA -0.108 4.233 4.340 0.002 0.000 0.232 1764 R C 2.072 178.259 176.300 -0.187 0.000 1.131 1764 R CA 1.293 57.310 56.100 -0.137 0.000 0.955 1764 R CB 0.017 30.233 30.300 -0.141 0.000 0.851 1764 R HN 0.033 nan 8.270 nan 0.000 0.432 1765 V N 0.039 119.767 119.914 -0.309 0.000 2.535 1765 V HA -0.005 4.116 4.120 0.002 0.000 0.246 1765 V C 0.308 175.996 176.094 -0.677 0.000 1.045 1765 V CA 1.056 63.022 62.300 -0.557 0.000 1.058 1765 V CB -0.115 31.207 31.823 -0.836 0.000 0.689 1765 V HN 0.136 nan 8.190 nan 0.000 0.461 1766 F N 0.738 120.573 119.950 -0.192 0.000 2.550 1766 F HA 0.434 4.962 4.527 0.002 0.000 0.348 1766 F C -1.809 173.673 175.800 -0.530 0.000 1.219 1766 F CA -2.673 55.062 58.000 -0.441 0.000 1.203 1766 F CB 0.680 39.276 39.000 -0.674 0.000 1.436 1766 F HN 0.043 nan 8.300 nan 0.000 0.541 1767 P HA -0.132 nan 4.420 nan 0.000 0.223 1767 P C 1.516 178.810 177.300 -0.010 0.000 1.151 1767 P CA 1.244 64.318 63.100 -0.043 0.000 0.787 1767 P CB -0.050 31.685 31.700 0.058 0.000 0.788 1768 W N -1.694 119.713 121.300 0.177 0.000 3.047 1768 W HA 0.204 4.865 4.660 0.002 0.000 0.250 1768 W C -0.104 176.531 176.519 0.193 0.000 1.314 1768 W CA -0.541 56.898 57.345 0.157 0.000 1.540 1768 W CB -1.287 28.262 29.460 0.149 0.000 1.127 1768 W HN -0.184 nan 8.180 nan 0.000 0.679 1769 F N 3.037 122.558 119.950 -0.715 0.000 2.404 1769 F HA 0.394 4.922 4.527 0.001 0.000 0.345 1769 F C 0.544 176.205 175.800 -0.232 0.000 1.110 1769 F CA -0.813 56.815 58.000 -0.619 0.000 1.130 1769 F CB 1.356 39.677 39.000 -1.132 0.000 1.129 1769 F HN -0.322 nan 8.300 nan 0.000 0.500 1770 S N 5.850 121.039 115.700 -0.853 0.000 4.183 1770 S HA 0.029 4.500 4.470 0.002 0.000 0.195 1770 S C 1.356 175.581 174.600 -0.624 0.000 1.421 1770 S CA -0.204 57.659 58.200 -0.563 0.000 0.920 1770 S CB 0.226 63.217 63.200 -0.347 0.000 1.525 1770 S HN 0.727 nan 8.310 nan 0.000 0.447 1771 V N 3.017 122.714 119.914 -0.362 0.000 2.490 1771 V HA -0.186 3.935 4.120 0.002 0.000 0.250 1771 V C 1.947 178.185 176.094 0.240 0.000 1.061 1771 V CA 1.819 64.143 62.300 0.039 0.000 1.064 1771 V CB -0.252 31.671 31.823 0.166 0.000 0.670 1771 V HN 0.623 nan 8.190 nan 0.000 0.461 1772 K N -0.244 120.223 120.400 0.111 0.000 2.280 1772 K HA -0.104 4.217 4.320 0.002 0.000 0.202 1772 K C 1.784 178.500 176.600 0.194 0.000 1.047 1772 K CA 1.184 57.548 56.287 0.128 0.000 0.942 1772 K CB -0.127 32.363 32.500 -0.017 0.000 0.739 1772 K HN 0.446 nan 8.250 nan 0.000 0.457 1773 K N 0.930 121.391 120.400 0.102 0.000 2.417 1773 K HA 0.071 4.392 4.320 0.002 0.000 0.196 1773 K C 0.303 176.961 176.600 0.096 0.000 1.023 1773 K CA -0.170 56.161 56.287 0.074 0.000 1.122 1773 K CB 0.585 33.067 32.500 -0.029 0.000 0.850 1773 K HN -0.067 nan 8.250 nan 0.000 0.521 1774 S N 1.760 117.570 115.700 0.183 0.000 2.558 1774 S HA -0.067 4.404 4.470 0.002 0.000 0.293 1774 S C 1.317 175.891 174.600 -0.043 0.000 1.292 1774 S CA -0.273 57.942 58.200 0.025 0.000 1.063 1774 S CB 0.509 63.607 63.200 -0.171 0.000 0.831 1774 S HN 0.429 nan 8.310 nan 0.000 0.499 1775 R N 3.124 123.477 120.500 -0.245 0.000 2.280 1775 R HA -0.003 4.338 4.340 0.002 0.000 0.207 1775 R C 0.554 176.543 176.300 -0.519 0.000 1.043 1775 R CA 1.289 57.140 56.100 -0.416 0.000 1.006 1775 R CB -0.368 29.585 30.300 -0.579 0.000 0.885 1775 R HN 0.613 nan 8.270 nan 0.000 0.467 1776 F N -0.463 119.420 119.950 -0.111 0.000 2.727 1776 F HA 0.291 4.819 4.527 0.002 0.000 0.302 1776 F C 0.245 175.971 175.800 -0.123 0.000 1.097 1776 F CA -0.980 56.931 58.000 -0.148 0.000 1.330 1776 F CB -0.026 38.836 39.000 -0.231 0.000 1.084 1776 F HN -0.050 nan 8.300 nan 0.000 0.578 1777 W N 1.721 123.092 121.300 0.118 0.000 2.261 1777 W HA 0.391 5.051 4.660 0.000 0.000 0.323 1777 W C 0.480 177.031 176.519 0.053 0.000 1.243 1777 W CA -0.505 56.892 57.345 0.087 0.000 1.210 1777 W CB 0.626 30.125 29.460 0.065 0.000 1.149 1777 W HN -0.110 nan 8.180 nan 0.000 0.562 1778 E N 0.000 120.410 120.200 0.350 0.000 2.725 1778 E HA 0.000 4.351 4.350 0.002 0.000 0.291 1778 E CA 0.000 56.515 56.400 0.192 0.000 0.976 1778 E CB 0.000 29.788 29.700 0.147 0.000 0.812 1778 E HN 0.000 nan 8.360 nan 0.000 0.440