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 1e6f_1_A DATA FIRST_RESID 1514 DATA SEQUENCE DDcQVTNPST GHLFDLSSLS GRAGFTAAYS EKGLVYMSIc GENENcPPGV DATA SEQUENCE GAcFGQTRIS VGKANKRLRY VDQVLQLVYK DGSPcPSKSG LSYKSVISFV DATA SEQUENCE cRPXXXXXNR PMLISLDKQT cTLFFSWHTP LAcE 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 1514 D HA 0.000 nan 4.640 nan 0.000 0.175 1514 D C 0.000 176.306 176.300 0.009 0.000 2.045 1514 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1514 D CB 0.000 40.811 40.800 0.019 0.000 0.688 1515 D N -1.938 118.467 120.400 0.008 0.000 2.651 1515 D HA 0.324 4.959 4.640 -0.009 0.000 0.280 1515 D C 0.817 177.114 176.300 -0.005 0.000 1.496 1515 D CA 0.596 54.596 54.000 0.000 0.000 0.792 1515 D CB -0.338 40.459 40.800 -0.005 0.000 1.144 1515 D HN 1.373 nan 8.370 nan 0.000 0.470 1516 c N 0.890 119.489 118.600 -0.001 0.000 4.331 1516 c HA -0.206 4.359 4.570 -0.009 0.000 0.293 1516 c C -0.191 173.877 174.090 -0.037 0.000 1.436 1516 c CA 1.041 57.356 56.329 -0.023 0.000 1.993 1516 c CB -2.290 40.203 42.510 -0.028 0.000 1.266 1516 c HN 0.600 nan 8.230 nan 0.000 0.795 1517 Q N -0.945 118.849 119.800 -0.010 0.000 2.456 1517 Q HA 0.844 5.179 4.340 -0.009 0.000 0.283 1517 Q C -0.722 175.303 176.000 0.041 0.000 1.084 1517 Q CA -0.564 55.244 55.803 0.009 0.000 0.801 1517 Q CB 2.627 31.362 28.738 -0.005 0.000 1.434 1517 Q HN 0.304 nan 8.270 nan 0.000 0.419 1518 V N 0.096 120.067 119.914 0.095 0.000 3.147 1518 V HA 0.518 4.632 4.120 -0.009 0.000 0.299 1518 V C -1.607 174.594 176.094 0.179 0.000 1.302 1518 V CA -0.248 62.127 62.300 0.124 0.000 1.015 1518 V CB 2.811 34.723 31.823 0.148 0.000 1.086 1518 V HN 0.846 nan 8.190 nan 0.000 0.437 1519 T N 3.725 118.336 114.554 0.094 0.000 2.855 1519 T HA 0.366 4.711 4.350 -0.009 0.000 0.281 1519 T C -0.376 174.281 174.700 -0.072 0.000 1.007 1519 T CA -0.238 61.876 62.100 0.024 0.000 1.009 1519 T CB 1.028 69.873 68.868 -0.039 0.000 0.983 1519 T HN 0.748 nan 8.240 nan 0.000 0.455 1520 N N 4.292 122.890 118.700 -0.169 0.000 2.406 1520 N HA 0.120 4.855 4.740 -0.009 0.000 0.265 1520 N C -1.450 173.915 175.510 -0.240 0.000 1.203 1520 N CA -2.084 50.649 53.050 -0.529 0.000 0.945 1520 N CB 1.021 39.239 38.487 -0.449 0.000 1.165 1520 N HN 0.232 nan 8.380 nan 0.000 0.485 1521 P HA -0.030 nan 4.420 nan 0.000 0.234 1521 P C 0.569 177.847 177.300 -0.036 0.000 1.167 1521 P CA 0.698 63.764 63.100 -0.057 0.000 0.763 1521 P CB 0.459 32.156 31.700 -0.004 0.000 0.835 1522 S N -0.382 115.292 115.700 -0.043 0.000 2.371 1522 S HA -0.045 4.420 4.470 -0.009 0.000 0.221 1522 S C 1.899 176.487 174.600 -0.020 0.000 1.036 1522 S CA 1.803 59.996 58.200 -0.012 0.000 0.965 1522 S CB -0.713 62.496 63.200 0.016 0.000 0.845 1522 S HN 0.392 nan 8.310 nan 0.000 0.475 1523 T N -1.943 112.589 114.554 -0.036 0.000 3.040 1523 T HA 0.396 4.741 4.350 -0.009 0.000 0.250 1523 T C 1.496 176.175 174.700 -0.036 0.000 1.058 1523 T CA 0.988 63.072 62.100 -0.027 0.000 0.988 1523 T CB 0.302 69.159 68.868 -0.019 0.000 0.993 1523 T HN 0.509 nan 8.240 nan 0.000 0.519 1524 G N 1.269 110.036 108.800 -0.056 0.000 2.189 1524 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.267 1524 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.267 1524 G C 0.015 174.855 174.900 -0.099 0.000 0.975 1524 G CA 0.582 45.640 45.100 -0.069 0.000 0.644 1524 G HN 1.038 nan 8.290 nan 0.000 0.537 1525 H N -0.362 118.578 119.070 -0.216 0.000 3.001 1525 H HA 0.391 4.943 4.556 -0.006 0.000 0.334 1525 H C 0.383 175.459 175.328 -0.420 0.000 1.034 1525 H CA 0.194 56.038 56.048 -0.340 0.000 1.420 1525 H CB 0.496 29.988 29.762 -0.450 0.000 1.405 1525 H HN 0.405 nan 8.280 nan 0.000 0.593 1526 L N 6.617 127.375 121.223 -0.774 0.000 2.272 1526 L HA 0.351 4.686 4.340 -0.009 0.000 0.289 1526 L C -1.611 174.921 176.870 -0.562 0.000 1.032 1526 L CA -0.147 54.407 54.840 -0.475 0.000 0.810 1526 L CB 0.104 41.974 42.059 -0.315 0.000 1.205 1526 L HN 0.503 nan 8.230 nan 0.000 0.422 1527 F N 3.396 123.313 119.950 -0.055 0.000 2.399 1527 F HA 0.518 5.040 4.527 -0.008 0.000 0.334 1527 F C 0.205 175.961 175.800 -0.074 0.000 1.097 1527 F CA -0.331 57.666 58.000 -0.006 0.000 1.076 1527 F CB 1.375 40.407 39.000 0.053 0.000 1.162 1527 F HN 0.438 nan 8.300 nan 0.000 0.495 1528 D N 2.943 123.393 120.400 0.083 0.000 2.936 1528 D HA 0.302 4.937 4.640 -0.009 0.000 0.238 1528 D C -0.381 175.874 176.300 -0.076 0.000 1.248 1528 D CA -0.286 53.704 54.000 -0.018 0.000 0.903 1528 D CB 1.710 42.486 40.800 -0.040 0.000 1.544 1528 D HN 0.502 nan 8.370 nan 0.000 0.543 1529 L N 2.343 123.475 121.223 -0.151 0.000 2.769 1529 L HA 0.122 4.457 4.340 -0.009 0.000 0.240 1529 L C 1.770 178.546 176.870 -0.156 0.000 1.163 1529 L CA -0.055 54.630 54.840 -0.259 0.000 0.962 1529 L CB 0.251 42.020 42.059 -0.483 0.000 1.258 1529 L HN 0.249 nan 8.230 nan 0.000 0.513 1530 S N 0.330 115.978 115.700 -0.086 0.000 2.419 1530 S HA -0.156 4.309 4.470 -0.009 0.000 0.235 1530 S C 2.123 176.714 174.600 -0.015 0.000 1.019 1530 S CA 1.688 59.864 58.200 -0.040 0.000 0.982 1530 S CB -0.011 63.172 63.200 -0.029 0.000 0.789 1530 S HN 0.649 nan 8.310 nan 0.000 0.490 1531 S N 1.047 116.734 115.700 -0.021 0.000 2.515 1531 S HA 0.130 4.595 4.470 -0.009 0.000 0.231 1531 S C 1.396 176.036 174.600 0.066 0.000 0.987 1531 S CA 0.462 58.672 58.200 0.016 0.000 0.936 1531 S CB -0.392 62.816 63.200 0.012 0.000 0.766 1531 S HN 0.464 nan 8.310 nan 0.000 0.528 1532 L N 2.104 123.353 121.223 0.043 0.000 2.567 1532 L HA 0.200 4.535 4.340 -0.009 0.000 0.225 1532 L C 1.380 178.418 176.870 0.279 0.000 1.119 1532 L CA -0.011 54.940 54.840 0.186 0.000 0.871 1532 L CB -0.365 41.639 42.059 -0.091 0.000 1.036 1532 L HN 0.405 nan 8.230 nan 0.000 0.459 1533 S N -0.178 115.602 115.700 0.133 0.000 2.634 1533 S HA 0.659 5.124 4.470 -0.009 0.000 0.261 1533 S C 0.330 174.981 174.600 0.085 0.000 1.271 1533 S CA 0.166 58.435 58.200 0.116 0.000 0.985 1533 S CB 1.492 64.725 63.200 0.055 0.000 0.968 1533 S HN 0.313 nan 8.310 nan 0.000 0.568 1534 G N 0.130 108.962 108.800 0.053 0.000 2.528 1534 G HA2 0.012 3.967 3.960 -0.009 0.000 0.681 1534 G HA3 0.012 3.967 3.960 -0.009 0.000 0.681 1534 G C -0.106 174.792 174.900 -0.004 0.000 1.340 1534 G CA -0.693 44.412 45.100 0.009 0.000 0.855 1534 G HN 0.638 nan 8.290 nan 0.000 0.649 1535 R N 0.728 121.213 120.500 -0.025 0.000 2.189 1535 R HA 0.119 4.454 4.340 -0.009 0.000 0.218 1535 R C 2.926 179.188 176.300 -0.064 0.000 1.074 1535 R CA 1.603 57.681 56.100 -0.037 0.000 0.991 1535 R CB -0.081 30.192 30.300 -0.043 0.000 0.883 1535 R HN 0.721 nan 8.270 nan 0.000 0.457 1536 A N 1.197 123.964 122.820 -0.089 0.000 1.873 1536 A HA 0.096 4.411 4.320 -0.009 0.000 0.215 1536 A C 1.422 178.904 177.584 -0.170 0.000 1.186 1536 A CA 1.373 53.336 52.037 -0.124 0.000 0.616 1536 A CB -0.819 18.102 19.000 -0.132 0.000 0.823 1536 A HN 0.454 nan 8.150 nan 0.000 0.442 1537 G N -1.879 106.765 108.800 -0.260 0.000 2.575 1537 G HA2 -0.147 3.807 3.960 -0.009 0.000 0.267 1537 G HA3 -0.147 3.807 3.960 -0.009 0.000 0.267 1537 G C -0.111 174.379 174.900 -0.684 0.000 1.264 1537 G CA 0.354 45.256 45.100 -0.331 0.000 0.935 1537 G HN 0.897 nan 8.290 nan 0.000 0.568 1538 F N -0.549 119.479 119.950 0.130 0.000 2.726 1538 F HA 0.749 5.270 4.527 -0.010 0.000 0.324 1538 F C 0.658 176.497 175.800 0.065 0.000 1.140 1538 F CA 0.007 58.054 58.000 0.078 0.000 0.964 1538 F CB 2.043 41.047 39.000 0.007 0.000 1.399 1538 F HN 0.894 nan 8.300 nan 0.000 0.491 1539 T N -0.900 113.770 114.554 0.194 0.000 2.907 1539 T HA 0.897 5.242 4.350 -0.009 0.000 0.292 1539 T C -1.185 173.510 174.700 -0.008 0.000 1.043 1539 T CA -0.841 61.291 62.100 0.053 0.000 1.003 1539 T CB 1.784 70.644 68.868 -0.013 0.000 1.084 1539 T HN 0.982 nan 8.240 nan 0.000 0.483 1540 A N 1.452 124.265 122.820 -0.012 0.000 2.356 1540 A HA 0.883 5.198 4.320 -0.009 0.000 0.310 1540 A C 0.319 177.942 177.584 0.064 0.000 1.075 1540 A CA -0.776 51.281 52.037 0.033 0.000 0.746 1540 A CB 0.935 20.032 19.000 0.161 0.000 1.221 1540 A HN 1.560 nan 8.150 nan 0.000 0.443 1541 A N 1.337 124.188 122.820 0.051 0.000 2.511 1541 A HA 0.469 4.784 4.320 -0.009 0.000 0.242 1541 A C -0.654 177.023 177.584 0.154 0.000 1.069 1541 A CA 0.335 52.412 52.037 0.067 0.000 0.763 1541 A CB -0.187 18.828 19.000 0.025 0.000 1.001 1541 A HN 1.500 nan 8.150 nan 0.000 0.498 1542 Y N 2.978 123.285 120.300 0.011 0.000 2.346 1542 Y HA 0.487 5.032 4.550 -0.008 0.000 0.332 1542 Y C 0.433 176.343 175.900 0.016 0.000 0.985 1542 Y CA 0.177 58.298 58.100 0.036 0.000 1.112 1542 Y CB 1.212 39.736 38.460 0.105 0.000 1.170 1542 Y HN 1.479 nan 8.280 nan 0.000 0.447 1543 S N 3.097 118.548 115.700 -0.415 0.000 3.251 1543 S HA -0.320 4.145 4.470 -0.009 0.000 0.633 1543 S C 1.366 175.826 174.600 -0.235 0.000 2.788 1543 S CA 1.437 59.359 58.200 -0.464 0.000 3.086 1543 S CB -0.881 61.816 63.200 -0.838 0.000 0.327 1543 S HN 0.983 nan 8.310 nan 0.000 1.718 1544 E N 1.006 121.083 120.200 -0.205 0.000 2.031 1544 E HA -0.014 4.331 4.350 -0.009 0.000 0.193 1544 E C 1.301 177.847 176.600 -0.090 0.000 0.994 1544 E CA 2.266 58.594 56.400 -0.119 0.000 0.800 1544 E CB -0.096 29.545 29.700 -0.100 0.000 0.752 1544 E HN 0.558 nan 8.360 nan 0.000 0.447 1545 K N -1.573 118.771 120.400 -0.093 0.000 2.644 1545 K HA 0.370 4.685 4.320 -0.009 0.000 0.198 1545 K C 0.307 176.890 176.600 -0.028 0.000 1.113 1545 K CA 0.128 56.386 56.287 -0.049 0.000 1.073 1545 K CB 1.497 33.975 32.500 -0.036 0.000 0.811 1545 K HN 0.046 nan 8.250 nan 0.000 0.508 1546 G N 1.432 110.212 108.800 -0.034 0.000 2.531 1546 G HA2 0.684 4.639 3.960 -0.009 0.000 0.313 1546 G HA3 0.684 4.639 3.960 -0.009 0.000 0.313 1546 G C -0.658 174.320 174.900 0.129 0.000 1.238 1546 G CA -0.630 44.512 45.100 0.070 0.000 0.994 1546 G HN 0.146 nan 8.290 nan 0.000 0.493 1547 L N -3.326 117.992 121.223 0.158 0.000 2.600 1547 L HA 0.837 5.172 4.340 -0.009 0.000 0.257 1547 L C -0.984 175.890 176.870 0.008 0.000 1.048 1547 L CA -1.247 53.625 54.840 0.054 0.000 0.869 1547 L CB 1.647 43.622 42.059 -0.140 0.000 1.482 1547 L HN 0.368 nan 8.230 nan 0.000 0.408 1548 V N 1.024 120.899 119.914 -0.066 0.000 2.448 1548 V HA 0.481 4.596 4.120 -0.009 0.000 0.295 1548 V C -0.933 175.058 176.094 -0.172 0.000 1.025 1548 V CA -0.297 61.926 62.300 -0.127 0.000 0.859 1548 V CB 1.320 33.121 31.823 -0.038 0.000 0.988 1548 V HN 0.608 nan 8.190 nan 0.000 0.431 1549 Y N 4.922 125.218 120.300 -0.007 0.000 2.319 1549 Y HA 0.619 5.163 4.550 -0.008 0.000 0.328 1549 Y C 0.349 176.238 175.900 -0.018 0.000 1.133 1549 Y CA -0.259 57.842 58.100 0.001 0.000 1.265 1549 Y CB 1.165 39.626 38.460 0.002 0.000 1.218 1549 Y HN 0.588 nan 8.280 nan 0.000 0.508 1550 M N 2.104 121.824 119.600 0.199 0.000 2.371 1550 M HA 0.536 5.011 4.480 -0.009 0.000 0.287 1550 M C -1.702 174.763 176.300 0.275 0.000 1.149 1550 M CA -0.153 55.234 55.300 0.146 0.000 0.929 1550 M CB 1.691 34.260 32.600 -0.051 0.000 1.683 1550 M HN 0.563 nan 8.290 nan 0.000 0.470 1551 S N 3.601 119.461 115.700 0.267 0.000 2.578 1551 S HA 0.708 5.173 4.470 -0.009 0.000 0.301 1551 S C -0.756 174.078 174.600 0.391 0.000 1.091 1551 S CA -0.751 57.632 58.200 0.306 0.000 1.032 1551 S CB 1.537 64.828 63.200 0.151 0.000 1.064 1551 S HN 0.587 nan 8.310 nan 0.000 0.508 1552 I N 1.612 122.419 120.570 0.395 0.000 2.315 1552 I HA 0.274 4.439 4.170 -0.009 0.000 0.291 1552 I C 0.427 176.682 176.117 0.231 0.000 1.006 1552 I CA -0.481 61.020 61.300 0.335 0.000 1.265 1552 I CB 0.135 38.288 38.000 0.254 0.000 1.387 1552 I HN 0.868 nan 8.210 nan 0.000 0.475 1553 c N 4.619 123.377 118.600 0.262 0.000 4.365 1553 c HA 0.014 4.579 4.570 -0.009 0.000 0.299 1553 c C 0.891 175.021 174.090 0.066 0.000 1.409 1553 c CA 0.691 57.108 56.329 0.145 0.000 2.007 1553 c CB -2.437 40.115 42.510 0.071 0.000 1.264 1553 c HN 1.215 nan 8.230 nan 0.000 0.777 1554 G N -0.641 108.180 108.800 0.035 0.000 2.325 1554 G HA2 0.509 4.464 3.960 -0.009 0.000 0.297 1554 G HA3 0.509 4.464 3.960 -0.009 0.000 0.297 1554 G C -0.787 174.071 174.900 -0.070 0.000 1.448 1554 G CA -0.112 44.968 45.100 -0.034 0.000 0.838 1554 G HN 0.790 nan 8.290 nan 0.000 0.579 1555 E N -0.012 120.135 120.200 -0.088 0.000 2.422 1555 E HA 0.181 4.526 4.350 -0.009 0.000 0.260 1555 E C -0.267 176.307 176.600 -0.043 0.000 1.108 1555 E CA -0.494 55.850 56.400 -0.092 0.000 0.943 1555 E CB 0.976 30.626 29.700 -0.082 0.000 0.961 1555 E HN 0.419 nan 8.360 nan 0.000 0.443 1556 N N 0.969 119.648 118.700 -0.036 0.000 2.473 1556 N HA -0.045 4.690 4.740 -0.009 0.000 0.291 1556 N C 0.643 176.112 175.510 -0.069 0.000 1.083 1556 N CA -0.162 52.873 53.050 -0.024 0.000 0.951 1556 N CB 1.253 39.751 38.487 0.019 0.000 1.164 1556 N HN 0.751 nan 8.380 nan 0.000 0.480 1557 E N 2.337 122.481 120.200 -0.094 0.000 2.268 1557 E HA -0.117 4.228 4.350 -0.009 0.000 0.195 1557 E C 0.193 176.697 176.600 -0.160 0.000 0.995 1557 E CA 0.928 57.261 56.400 -0.111 0.000 0.836 1557 E CB -0.031 29.605 29.700 -0.107 0.000 0.763 1557 E HN 0.506 nan 8.360 nan 0.000 0.491 1558 N N 0.196 118.742 118.700 -0.258 0.000 2.467 1558 N HA 0.043 4.778 4.740 -0.009 0.000 0.184 1558 N C -0.080 175.308 175.510 -0.202 0.000 1.106 1558 N CA 0.282 53.098 53.050 -0.390 0.000 0.892 1558 N CB 0.170 38.019 38.487 -1.064 0.000 0.969 1558 N HN 0.182 nan 8.380 nan 0.000 0.454 1559 c N 0.822 119.357 118.600 -0.108 0.000 2.407 1559 c HA 0.495 5.060 4.570 -0.009 0.000 0.366 1559 c C -1.974 172.095 174.090 -0.036 0.000 1.213 1559 c CA -1.358 54.950 56.329 -0.036 0.000 2.011 1559 c CB 1.530 44.032 42.510 -0.014 0.000 2.306 1559 c HN 0.141 nan 8.230 nan 0.000 0.527 1560 P HA 0.163 nan 4.420 nan 0.000 0.269 1560 P C -2.603 174.678 177.300 -0.031 0.000 1.217 1560 P CA -0.497 62.592 63.100 -0.018 0.000 0.783 1560 P CB -0.416 31.281 31.700 -0.005 0.000 0.898 1561 P HA 0.007 nan 4.420 nan 0.000 0.262 1561 P C 1.015 178.290 177.300 -0.042 0.000 1.182 1561 P CA 1.538 64.617 63.100 -0.035 0.000 0.761 1561 P CB -0.059 31.625 31.700 -0.027 0.000 0.795 1562 G N 1.338 110.105 108.800 -0.056 0.000 2.234 1562 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.260 1562 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.260 1562 G C 0.136 174.972 174.900 -0.106 0.000 0.987 1562 G CA -0.016 45.040 45.100 -0.074 0.000 0.625 1562 G HN 0.545 nan 8.290 nan 0.000 0.532 1563 V N 1.396 121.256 119.914 -0.089 0.000 2.461 1563 V HA 0.565 4.680 4.120 -0.009 0.000 0.275 1563 V C 1.683 177.699 176.094 -0.130 0.000 1.047 1563 V CA 0.740 62.980 62.300 -0.100 0.000 0.955 1563 V CB 1.263 33.056 31.823 -0.050 0.000 0.988 1563 V HN 0.506 nan 8.190 nan 0.000 0.471 1564 G N 3.458 112.118 108.800 -0.234 0.000 2.603 1564 G HA2 0.445 4.400 3.960 -0.009 0.000 0.214 1564 G HA3 0.445 4.400 3.960 -0.009 0.000 0.214 1564 G C 0.396 175.337 174.900 0.069 0.000 1.140 1564 G CA 0.788 45.749 45.100 -0.231 0.000 0.800 1564 G HN 0.990 nan 8.290 nan 0.000 0.533 1565 A N -1.057 121.802 122.820 0.065 0.000 2.547 1565 A HA 0.629 4.944 4.320 -0.009 0.000 0.297 1565 A C -0.746 176.802 177.584 -0.060 0.000 1.056 1565 A CA -0.110 51.950 52.037 0.037 0.000 0.688 1565 A CB 0.727 19.742 19.000 0.024 0.000 1.282 1565 A HN 1.161 nan 8.150 nan 0.000 0.400 1566 c N -0.664 117.886 118.600 -0.083 0.000 3.285 1566 c HA 0.841 5.406 4.570 -0.009 0.000 0.325 1566 c C -0.905 173.090 174.090 -0.159 0.000 1.304 1566 c CA -1.270 54.973 56.329 -0.144 0.000 1.319 1566 c CB -0.048 42.469 42.510 0.012 0.000 1.640 1566 c HN 0.807 nan 8.230 nan 0.000 0.477 1567 F N 1.978 121.879 119.950 -0.082 0.000 2.529 1567 F HA 0.460 4.983 4.527 -0.008 0.000 0.365 1567 F C 1.746 177.548 175.800 0.003 0.000 1.102 1567 F CA 1.399 59.331 58.000 -0.114 0.000 1.271 1567 F CB 0.664 39.571 39.000 -0.155 0.000 1.120 1567 F HN 0.989 nan 8.300 nan 0.000 0.579 1568 G N 1.360 110.238 108.800 0.129 0.000 2.418 1568 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.217 1568 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.217 1568 G C 1.369 176.382 174.900 0.189 0.000 1.158 1568 G CA 0.570 45.708 45.100 0.063 0.000 0.771 1568 G HN 0.586 nan 8.290 nan 0.000 0.545 1569 Q N 0.515 120.409 119.800 0.156 0.000 2.224 1569 Q HA -0.039 4.296 4.340 -0.009 0.000 0.203 1569 Q C 2.350 178.415 176.000 0.109 0.000 0.970 1569 Q CA 2.231 58.103 55.803 0.114 0.000 0.865 1569 Q CB -0.138 28.645 28.738 0.075 0.000 0.922 1569 Q HN 0.555 nan 8.270 nan 0.000 0.445 1570 T N -4.780 109.854 114.554 0.134 0.000 2.969 1570 T HA 0.272 4.617 4.350 -0.009 0.000 0.258 1570 T C 0.233 175.007 174.700 0.123 0.000 0.962 1570 T CA -0.080 62.085 62.100 0.108 0.000 0.903 1570 T CB 0.388 69.306 68.868 0.084 0.000 1.177 1570 T HN 0.147 nan 8.240 nan 0.000 0.511 1571 R N 0.467 121.067 120.500 0.166 0.000 3.946 1571 R HA -0.108 4.227 4.340 -0.009 0.000 0.329 1571 R C -0.151 176.216 176.300 0.113 0.000 1.209 1571 R CA 0.306 56.493 56.100 0.145 0.000 0.909 1571 R CB -3.054 27.301 30.300 0.092 0.000 1.355 1571 R HN 0.593 nan 8.270 nan 0.000 0.539 1572 I N 1.132 121.792 120.570 0.151 0.000 2.588 1572 I HA -0.013 4.152 4.170 -0.009 0.000 0.283 1572 I C 1.316 177.471 176.117 0.064 0.000 1.119 1572 I CA 0.249 61.630 61.300 0.134 0.000 1.419 1572 I CB 0.921 39.035 38.000 0.190 0.000 1.394 1572 I HN 0.039 nan 8.210 nan 0.000 0.562 1573 S N 5.138 120.855 115.700 0.029 0.000 2.531 1573 S HA 0.191 4.656 4.470 -0.009 0.000 0.279 1573 S C 0.518 175.054 174.600 -0.107 0.000 1.305 1573 S CA -0.788 57.394 58.200 -0.030 0.000 1.058 1573 S CB 0.746 63.953 63.200 0.013 0.000 0.899 1573 S HN 0.480 nan 8.310 nan 0.000 0.493 1574 V N 1.967 121.757 119.914 -0.206 0.000 3.085 1574 V HA 0.751 4.866 4.120 -0.009 0.000 0.345 1574 V C 0.574 176.666 176.094 -0.003 0.000 1.397 1574 V CA 0.176 62.339 62.300 -0.228 0.000 1.165 1574 V CB -0.599 30.890 31.823 -0.557 0.000 1.153 1574 V HN 1.114 nan 8.190 nan 0.000 0.495 1575 G N 0.123 108.945 108.800 0.037 0.000 2.301 1575 G HA2 0.169 4.124 3.960 -0.009 0.000 0.290 1575 G HA3 0.169 4.124 3.960 -0.009 0.000 0.290 1575 G C -1.132 173.773 174.900 0.009 0.000 1.669 1575 G CA -1.119 44.038 45.100 0.096 0.000 0.945 1575 G HN 0.216 nan 8.290 nan 0.000 0.710 1576 K N 0.751 121.133 120.400 -0.030 0.000 2.298 1576 K HA 0.596 4.911 4.320 -0.009 0.000 0.280 1576 K C 0.890 177.268 176.600 -0.370 0.000 1.032 1576 K CA 0.178 56.379 56.287 -0.142 0.000 0.958 1576 K CB 1.593 34.050 32.500 -0.073 0.000 0.978 1576 K HN 0.897 nan 8.250 nan 0.000 0.472 1577 A N 3.213 125.707 122.820 -0.543 0.000 2.425 1577 A HA 0.174 4.489 4.320 -0.009 0.000 0.242 1577 A C -0.003 177.333 177.584 -0.413 0.000 1.077 1577 A CA -0.136 51.363 52.037 -0.896 0.000 0.781 1577 A CB -0.085 18.582 19.000 -0.554 0.000 1.020 1577 A HN 0.982 nan 8.150 nan 0.000 0.494 1578 N N -1.042 117.500 118.700 -0.263 0.000 3.106 1578 N HA 0.436 5.171 4.740 -0.009 0.000 0.253 1578 N C -1.033 174.533 175.510 0.094 0.000 1.506 1578 N CA -0.842 52.198 53.050 -0.016 0.000 0.876 1578 N CB 0.995 39.510 38.487 0.046 0.000 1.452 1578 N HN 0.385 nan 8.380 nan 0.000 0.542 1579 K N -0.765 119.679 120.400 0.073 0.000 2.564 1579 K HA 0.304 4.619 4.320 -0.009 0.000 0.205 1579 K C -0.338 176.302 176.600 0.067 0.000 1.053 1579 K CA -0.498 55.836 56.287 0.079 0.000 1.072 1579 K CB 0.828 33.351 32.500 0.038 0.000 0.822 1579 K HN 0.228 nan 8.250 nan 0.000 0.497 1580 R N 2.067 122.617 120.500 0.082 0.000 2.878 1580 R HA 0.113 4.447 4.340 -0.009 0.000 0.239 1580 R C -0.417 175.921 176.300 0.064 0.000 1.515 1580 R CA -0.290 55.849 56.100 0.065 0.000 1.210 1580 R CB -0.258 30.083 30.300 0.067 0.000 1.209 1580 R HN 0.091 nan 8.270 nan 0.000 0.610 1581 L N 3.206 124.454 121.223 0.042 0.000 2.367 1581 L HA 0.197 4.532 4.340 -0.009 0.000 0.275 1581 L C 0.207 177.105 176.870 0.047 0.000 1.129 1581 L CA 0.438 55.293 54.840 0.026 0.000 0.839 1581 L CB 0.500 42.547 42.059 -0.019 0.000 1.133 1581 L HN 0.336 nan 8.230 nan 0.000 0.453 1582 R N 3.574 124.103 120.500 0.050 0.000 2.854 1582 R HA 0.338 4.673 4.340 -0.009 0.000 0.271 1582 R C -1.683 174.663 176.300 0.077 0.000 0.996 1582 R CA -0.905 55.239 56.100 0.072 0.000 0.961 1582 R CB 2.005 32.339 30.300 0.057 0.000 1.182 1582 R HN 0.579 nan 8.270 nan 0.000 0.479 1583 Y N 1.105 121.396 120.300 -0.015 0.000 2.335 1583 Y HA 0.429 4.974 4.550 -0.008 0.000 0.338 1583 Y C -1.164 174.725 175.900 -0.018 0.000 0.977 1583 Y CA -0.513 57.562 58.100 -0.041 0.000 1.114 1583 Y CB 1.323 39.787 38.460 0.007 0.000 1.182 1583 Y HN 0.194 nan 8.280 nan 0.000 0.463 1584 V N 5.673 125.263 119.914 -0.539 0.000 2.532 1584 V HA 0.202 4.317 4.120 -0.009 0.000 0.294 1584 V C -1.020 174.778 176.094 -0.494 0.000 1.036 1584 V CA -1.257 60.833 62.300 -0.350 0.000 0.876 1584 V CB 1.480 33.209 31.823 -0.156 0.000 1.012 1584 V HN 0.890 nan 8.190 nan 0.000 0.432 1585 D N 5.093 125.259 120.400 -0.390 0.000 2.735 1585 D HA -0.236 4.399 4.640 -0.009 0.000 0.235 1585 D C 1.273 177.375 176.300 -0.331 0.000 1.175 1585 D CA 1.548 55.404 54.000 -0.240 0.000 0.683 1585 D CB -0.316 40.410 40.800 -0.124 0.000 1.008 1585 D HN 1.227 nan 8.370 nan 0.000 0.416 1586 Q N -4.361 115.093 119.800 -0.577 0.000 2.424 1586 Q HA -0.289 4.046 4.340 -0.009 0.000 0.234 1586 Q C -1.130 174.644 176.000 -0.376 0.000 0.748 1586 Q CA 1.406 57.031 55.803 -0.295 0.000 1.286 1586 Q CB -1.887 26.839 28.738 -0.020 0.000 1.494 1586 Q HN 0.336 nan 8.270 nan 0.000 0.683 1587 V N 1.778 121.375 119.914 -0.528 0.000 2.581 1587 V HA 0.616 4.731 4.120 -0.009 0.000 0.303 1587 V C 0.396 176.268 176.094 -0.370 0.000 1.041 1587 V CA -0.792 61.302 62.300 -0.343 0.000 0.907 1587 V CB 1.693 33.383 31.823 -0.222 0.000 0.994 1587 V HN 0.279 nan 8.190 nan 0.000 0.442 1588 L N 4.109 125.209 121.223 -0.204 0.000 2.309 1588 L HA 0.694 5.029 4.340 -0.009 0.000 0.282 1588 L C -0.276 176.662 176.870 0.113 0.000 1.036 1588 L CA -0.238 54.537 54.840 -0.108 0.000 0.806 1588 L CB 1.382 43.319 42.059 -0.204 0.000 1.220 1588 L HN 0.664 nan 8.230 nan 0.000 0.429 1589 Q N 2.767 122.616 119.800 0.082 0.000 2.315 1589 Q HA 0.616 4.951 4.340 -0.009 0.000 0.273 1589 Q C -1.808 174.256 176.000 0.107 0.000 1.053 1589 Q CA -0.615 55.262 55.803 0.123 0.000 0.817 1589 Q CB 2.536 31.298 28.738 0.041 0.000 1.326 1589 Q HN 0.566 nan 8.270 nan 0.000 0.423 1590 L N 2.630 123.923 121.223 0.117 0.000 2.331 1590 L HA 0.712 5.047 4.340 -0.009 0.000 0.275 1590 L C -0.889 175.946 176.870 -0.058 0.000 1.022 1590 L CA -1.058 53.800 54.840 0.029 0.000 0.812 1590 L CB 2.081 44.125 42.059 -0.025 0.000 1.257 1590 L HN 0.370 nan 8.230 nan 0.000 0.435 1591 V N 2.123 122.043 119.914 0.009 0.000 2.409 1591 V HA 0.316 4.431 4.120 -0.009 0.000 0.290 1591 V C -1.095 175.107 176.094 0.180 0.000 1.017 1591 V CA -0.632 61.679 62.300 0.019 0.000 0.841 1591 V CB 1.296 33.145 31.823 0.042 0.000 1.003 1591 V HN 0.357 nan 8.190 nan 0.000 0.426 1592 Y N 5.625 125.935 120.300 0.016 0.000 2.454 1592 Y HA 0.493 5.037 4.550 -0.009 0.000 0.345 1592 Y C 0.752 176.656 175.900 0.007 0.000 0.970 1592 Y CA -1.366 56.739 58.100 0.009 0.000 1.204 1592 Y CB 0.853 39.311 38.460 -0.003 0.000 1.122 1592 Y HN 0.625 nan 8.280 nan 0.000 0.514 1593 K N 0.471 120.965 120.400 0.156 0.000 2.450 1593 K HA 0.404 4.719 4.320 -0.009 0.000 0.248 1593 K C -0.524 176.119 176.600 0.072 0.000 1.056 1593 K CA -0.738 55.605 56.287 0.093 0.000 0.974 1593 K CB 0.907 33.446 32.500 0.066 0.000 1.334 1593 K HN 0.398 nan 8.250 nan 0.000 0.516 1594 D N -0.065 120.369 120.400 0.058 0.000 2.723 1594 D HA -0.128 4.506 4.640 -0.009 0.000 0.236 1594 D C 0.526 176.862 176.300 0.060 0.000 1.138 1594 D CA 1.397 55.426 54.000 0.048 0.000 0.676 1594 D CB -1.578 39.241 40.800 0.031 0.000 1.069 1594 D HN 0.799 nan 8.370 nan 0.000 0.430 1595 G N 0.070 108.926 108.800 0.095 0.000 2.486 1595 G HA2 0.386 4.341 3.960 -0.009 0.000 0.272 1595 G HA3 0.386 4.341 3.960 -0.009 0.000 0.272 1595 G C 0.580 175.566 174.900 0.144 0.000 1.426 1595 G CA 0.300 45.473 45.100 0.121 0.000 1.058 1595 G HN 0.382 nan 8.290 nan 0.000 0.531 1596 S N -0.175 115.650 115.700 0.209 0.000 2.614 1596 S HA 0.415 4.880 4.470 -0.009 0.000 0.265 1596 S C -2.623 172.117 174.600 0.233 0.000 1.303 1596 S CA -0.999 57.328 58.200 0.212 0.000 1.000 1596 S CB 1.257 64.596 63.200 0.231 0.000 0.935 1596 S HN 0.294 nan 8.310 nan 0.000 0.551 1597 P HA 0.122 nan 4.420 nan 0.000 0.265 1597 P C -0.328 176.983 177.300 0.019 0.000 1.193 1597 P CA -0.447 62.691 63.100 0.063 0.000 0.765 1597 P CB 0.131 31.863 31.700 0.053 0.000 0.823 1598 c N 7.256 125.775 118.600 -0.136 0.000 2.566 1598 c HA 0.222 4.787 4.570 -0.009 0.000 0.393 1598 c C -0.733 173.275 174.090 -0.137 0.000 1.309 1598 c CA -1.730 54.406 56.329 -0.322 0.000 1.801 1598 c CB -0.429 41.878 42.510 -0.338 0.000 2.493 1598 c HN 0.543 nan 8.230 nan 0.000 0.575 1599 P HA -0.062 nan 4.420 nan 0.000 0.226 1599 P C 1.029 178.319 177.300 -0.016 0.000 1.153 1599 P CA 1.308 64.409 63.100 0.003 0.000 0.777 1599 P CB 0.154 31.893 31.700 0.065 0.000 0.794 1600 S N -0.995 114.676 115.700 -0.048 0.000 2.444 1600 S HA 0.128 4.593 4.470 -0.009 0.000 0.223 1600 S C 1.715 176.290 174.600 -0.040 0.000 1.054 1600 S CA 0.624 58.802 58.200 -0.036 0.000 0.947 1600 S CB -0.973 62.204 63.200 -0.038 0.000 0.850 1600 S HN 0.236 nan 8.310 nan 0.000 0.527 1601 K N 1.241 121.602 120.400 -0.065 0.000 2.863 1601 K HA 0.692 5.007 4.320 -0.009 0.000 0.315 1601 K C 1.064 177.644 176.600 -0.034 0.000 1.051 1601 K CA 0.581 56.838 56.287 -0.051 0.000 1.028 1601 K CB -1.264 nan 32.500 nan 0.000 1.129 1601 K HN 0.667 nan 8.250 nan 0.000 0.459 1602 S N -2.581 113.102 115.700 -0.028 0.000 2.857 1602 S HA 0.478 4.943 4.470 -0.009 0.000 0.238 1602 S C 0.862 175.454 174.600 -0.013 0.000 0.875 1602 S CA 0.984 59.174 58.200 -0.016 0.000 1.368 1602 S CB 0.169 nan 63.200 nan 0.000 1.238 1602 S HN 1.726 nan 8.310 nan 0.000 0.635 1603 G N 0.584 109.373 108.800 -0.018 0.000 4.211 1603 G HA2 0.386 4.341 3.960 -0.009 0.000 0.192 1603 G HA3 0.386 4.341 3.960 -0.009 0.000 0.192 1603 G C -0.121 174.768 174.900 -0.019 0.000 0.951 1603 G CA -0.116 44.976 45.100 -0.013 0.000 0.804 1603 G HN 0.279 nan 8.290 nan 0.000 0.489 1604 L N 1.350 122.551 121.223 -0.037 0.000 2.352 1604 L HA 0.739 5.074 4.340 -0.009 0.000 0.269 1604 L C 0.014 176.848 176.870 -0.060 0.000 1.034 1604 L CA -0.747 54.063 54.840 -0.049 0.000 0.806 1604 L CB 1.933 43.949 42.059 -0.072 0.000 1.244 1604 L HN -0.017 nan 8.230 nan 0.000 0.447 1605 S N -0.581 115.093 115.700 -0.043 0.000 2.532 1605 S HA 0.512 4.977 4.470 -0.009 0.000 0.301 1605 S C -0.775 173.817 174.600 -0.014 0.000 1.083 1605 S CA -0.593 57.599 58.200 -0.013 0.000 1.025 1605 S CB 1.186 64.409 63.200 0.038 0.000 1.056 1605 S HN 0.201 nan 8.310 nan 0.000 0.494 1606 Y N 2.620 122.933 120.300 0.022 0.000 2.757 1606 Y HA 0.159 4.704 4.550 -0.009 0.000 0.344 1606 Y C 0.978 176.872 175.900 -0.010 0.000 1.263 1606 Y CA 0.682 58.785 58.100 0.005 0.000 1.493 1606 Y CB 0.467 38.934 38.460 0.012 0.000 1.342 1606 Y HN 0.570 nan 8.280 nan 0.000 0.627 1607 K N -0.719 119.775 120.400 0.157 0.000 2.536 1607 K HA 0.797 5.112 4.320 -0.009 0.000 0.269 1607 K C -1.564 175.048 176.600 0.019 0.000 0.965 1607 K CA -0.992 55.340 56.287 0.075 0.000 0.860 1607 K CB 1.945 34.458 32.500 0.021 0.000 1.423 1607 K HN 0.352 nan 8.250 nan 0.000 0.438 1608 S N 1.006 116.726 115.700 0.034 0.000 2.519 1608 S HA 0.405 4.870 4.470 -0.009 0.000 0.309 1608 S C -1.025 173.537 174.600 -0.064 0.000 1.100 1608 S CA -0.793 57.427 58.200 0.033 0.000 1.059 1608 S CB 1.588 64.863 63.200 0.124 0.000 1.008 1608 S HN 0.380 nan 8.310 nan 0.000 0.478 1609 V N 5.103 124.952 119.914 -0.108 0.000 2.347 1609 V HA 0.485 4.600 4.120 -0.009 0.000 0.280 1609 V C -0.502 175.619 176.094 0.045 0.000 1.021 1609 V CA -0.458 61.794 62.300 -0.082 0.000 0.847 1609 V CB 0.892 32.634 31.823 -0.135 0.000 0.990 1609 V HN 0.769 nan 8.190 nan 0.000 0.444 1610 I N 3.884 124.415 120.570 -0.065 0.000 2.382 1610 I HA 0.413 4.578 4.170 -0.009 0.000 0.285 1610 I C 0.058 176.033 176.117 -0.235 0.000 1.007 1610 I CA 0.020 61.226 61.300 -0.158 0.000 1.142 1610 I CB 1.696 39.496 38.000 -0.334 0.000 1.289 1610 I HN 0.458 nan 8.210 nan 0.000 0.453 1611 S N 6.094 121.633 115.700 -0.268 0.000 2.456 1611 S HA 0.591 5.055 4.470 -0.009 0.000 0.316 1611 S C -0.618 173.755 174.600 -0.379 0.000 1.089 1611 S CA -0.453 57.625 58.200 -0.203 0.000 1.101 1611 S CB 0.516 63.670 63.200 -0.076 0.000 0.995 1611 S HN 0.250 nan 8.310 nan 0.000 0.468 1612 F N 2.173 122.047 119.950 -0.128 0.000 2.415 1612 F HA 0.548 5.072 4.527 -0.006 0.000 0.348 1612 F C 0.136 175.796 175.800 -0.233 0.000 1.119 1612 F CA -0.818 57.078 58.000 -0.174 0.000 1.069 1612 F CB 1.079 39.937 39.000 -0.237 0.000 1.124 1612 F HN 0.160 nan 8.300 nan 0.000 0.472 1613 V N 2.571 122.389 119.914 -0.159 0.000 2.604 1613 V HA 0.236 4.351 4.120 -0.009 0.000 0.305 1613 V C -0.259 175.792 176.094 -0.070 0.000 1.043 1613 V CA -1.362 60.817 62.300 -0.201 0.000 0.888 1613 V CB 1.956 33.536 31.823 -0.404 0.000 0.995 1613 V HN 0.995 nan 8.190 nan 0.000 0.429 1614 c N 6.116 124.714 118.600 -0.004 0.000 2.523 1614 c HA 0.228 4.792 4.570 -0.009 0.000 0.406 1614 c C 0.612 174.775 174.090 0.122 0.000 1.449 1614 c CA 0.019 56.387 56.329 0.065 0.000 1.588 1614 c CB -0.950 41.601 42.510 0.068 0.000 2.514 1614 c HN 0.993 nan 8.230 nan 0.000 0.606 1615 R N 7.164 127.747 120.500 0.137 0.000 2.371 1615 R HA 0.427 4.762 4.340 -0.009 0.000 0.312 1615 R C -2.410 173.955 176.300 0.108 0.000 0.980 1615 R CA -1.230 54.961 56.100 0.152 0.000 0.867 1615 R CB 1.181 31.598 30.300 0.195 0.000 1.163 1615 R HN 0.575 nan 8.270 nan 0.000 0.492 1623 R N 1.152 121.405 120.500 -0.412 0.000 2.534 1623 R HA 0.744 5.079 4.340 -0.009 0.000 0.301 1623 R C -3.002 172.640 176.300 -1.097 0.000 0.961 1623 R CA -1.589 54.071 56.100 -0.734 0.000 0.871 1623 R CB 1.645 31.769 30.300 -0.294 0.000 1.170 1623 R HN 0.158 nan 8.270 nan 0.000 0.446 1624 P HA 0.080 nan 4.420 nan 0.000 0.269 1624 P C -0.880 176.232 177.300 -0.313 0.000 1.209 1624 P CA 0.091 62.665 63.100 -0.876 0.000 0.776 1624 P CB 0.771 32.033 31.700 -0.731 0.000 0.876 1625 M N 2.007 121.562 119.600 -0.076 0.000 2.395 1625 M HA 0.284 4.759 4.480 -0.009 0.000 0.307 1625 M C -0.418 175.960 176.300 0.130 0.000 1.091 1625 M CA -1.156 54.159 55.300 0.025 0.000 0.919 1625 M CB 2.202 34.800 32.600 -0.004 0.000 1.662 1625 M HN 0.149 nan 8.290 nan 0.000 0.440 1626 L N 5.361 126.620 121.223 0.061 0.000 2.295 1626 L HA 0.338 4.673 4.340 -0.009 0.000 0.288 1626 L C 0.406 177.200 176.870 -0.127 0.000 1.079 1626 L CA 0.407 55.113 54.840 -0.223 0.000 0.830 1626 L CB 0.140 42.059 42.059 -0.234 0.000 1.200 1626 L HN 0.821 nan 8.230 nan 0.000 0.438 1627 I N 0.650 121.148 120.570 -0.120 0.000 3.462 1627 I HA 0.331 4.495 4.170 -0.009 0.000 0.290 1627 I C 0.603 176.706 176.117 -0.024 0.000 1.236 1627 I CA 0.091 61.367 61.300 -0.040 0.000 1.418 1627 I CB 0.195 38.187 38.000 -0.012 0.000 1.102 1627 I HN 0.581 nan 8.210 nan 0.000 0.441 1628 S N 0.781 116.472 115.700 -0.015 0.000 2.542 1628 S HA 0.568 5.033 4.470 -0.009 0.000 0.276 1628 S C -1.473 173.190 174.600 0.104 0.000 1.148 1628 S CA -0.663 57.574 58.200 0.061 0.000 0.886 1628 S CB 1.970 65.212 63.200 0.070 0.000 1.109 1628 S HN 0.317 nan 8.310 nan 0.000 0.458 1629 L N 3.609 124.899 121.223 0.112 0.000 2.342 1629 L HA 0.560 4.895 4.340 -0.009 0.000 0.276 1629 L C -1.080 175.884 176.870 0.157 0.000 0.997 1629 L CA -0.519 54.397 54.840 0.127 0.000 0.838 1629 L CB 1.251 43.405 42.059 0.157 0.000 1.224 1629 L HN 0.687 nan 8.230 nan 0.000 0.416 1630 D N 3.910 124.423 120.400 0.188 0.000 2.374 1630 D HA 0.069 4.704 4.640 -0.009 0.000 0.240 1630 D C 0.883 177.244 176.300 0.102 0.000 1.229 1630 D CA 0.201 54.297 54.000 0.161 0.000 0.895 1630 D CB 0.958 41.902 40.800 0.240 0.000 1.046 1630 D HN 0.422 nan 8.370 nan 0.000 0.498 1631 K N 1.988 122.439 120.400 0.085 0.000 2.365 1631 K HA -0.088 4.227 4.320 -0.009 0.000 0.199 1631 K C 1.597 178.204 176.600 0.013 0.000 1.045 1631 K CA 0.609 56.933 56.287 0.061 0.000 0.962 1631 K CB 0.290 32.830 32.500 0.066 0.000 0.759 1631 K HN 0.569 nan 8.250 nan 0.000 0.469 1632 Q N -0.366 119.446 119.800 0.020 0.000 2.172 1632 Q HA -0.093 4.242 4.340 -0.009 0.000 0.200 1632 Q C 1.525 177.517 176.000 -0.014 0.000 0.964 1632 Q CA 1.765 57.571 55.803 0.004 0.000 0.855 1632 Q CB 0.292 29.041 28.738 0.018 0.000 0.918 1632 Q HN 0.391 nan 8.270 nan 0.000 0.444 1633 T N -4.825 109.725 114.554 -0.007 0.000 3.040 1633 T HA 0.118 4.463 4.350 -0.009 0.000 0.266 1633 T C 0.767 175.420 174.700 -0.078 0.000 1.005 1633 T CA -0.197 61.887 62.100 -0.026 0.000 0.906 1633 T CB -0.131 68.747 68.868 0.016 0.000 1.082 1633 T HN 0.237 nan 8.240 nan 0.000 0.531 1634 c N 2.460 121.001 118.600 -0.099 0.000 4.167 1634 c HA -0.121 4.444 4.570 -0.009 0.000 0.302 1634 c C 0.511 174.600 174.090 -0.001 0.000 1.384 1634 c CA 0.615 56.839 56.329 -0.175 0.000 2.041 1634 c CB -3.094 39.020 42.510 -0.659 0.000 1.303 1634 c HN 0.731 nan 8.230 nan 0.000 0.718 1635 T N 1.621 116.167 114.554 -0.014 0.000 2.771 1635 T HA 0.589 4.934 4.350 -0.009 0.000 0.281 1635 T C -0.118 174.426 174.700 -0.260 0.000 0.982 1635 T CA -0.444 61.549 62.100 -0.177 0.000 0.978 1635 T CB 1.166 69.838 68.868 -0.326 0.000 0.930 1635 T HN 0.163 nan 8.240 nan 0.000 0.447 1636 L N 3.827 124.870 121.223 -0.299 0.000 2.276 1636 L HA 0.513 4.848 4.340 -0.009 0.000 0.286 1636 L C -0.643 175.863 176.870 -0.605 0.000 1.061 1636 L CA -0.137 54.479 54.840 -0.373 0.000 0.807 1636 L CB 0.265 42.114 42.059 -0.351 0.000 1.177 1636 L HN 0.564 nan 8.230 nan 0.000 0.429 1637 F N 3.603 123.357 119.950 -0.326 0.000 2.427 1637 F HA 0.540 5.062 4.527 -0.009 0.000 0.346 1637 F C -0.214 175.347 175.800 -0.398 0.000 1.120 1637 F CA -0.320 57.541 58.000 -0.232 0.000 1.033 1637 F CB 0.896 39.819 39.000 -0.129 0.000 1.126 1637 F HN 0.167 nan 8.300 nan 0.000 0.462 1638 F N 1.139 121.108 119.950 0.031 0.000 2.522 1638 F HA 0.638 5.161 4.527 -0.007 0.000 0.324 1638 F C 0.107 175.855 175.800 -0.086 0.000 1.077 1638 F CA -0.790 57.177 58.000 -0.055 0.000 0.944 1638 F CB 2.180 41.095 39.000 -0.142 0.000 1.175 1638 F HN 0.378 nan 8.300 nan 0.000 0.468 1639 S N 1.343 117.107 115.700 0.107 0.000 2.542 1639 S HA 0.644 5.109 4.470 -0.009 0.000 0.293 1639 S C -1.919 172.691 174.600 0.017 0.000 1.089 1639 S CA -0.652 57.549 58.200 0.002 0.000 0.961 1639 S CB 2.124 65.360 63.200 0.060 0.000 1.062 1639 S HN 0.691 nan 8.310 nan 0.000 0.483 1640 W N 3.652 124.752 121.300 -0.334 0.000 2.728 1640 W HA 0.351 5.007 4.660 -0.006 0.000 0.324 1640 W C -1.463 174.939 176.519 -0.194 0.000 1.012 1640 W CA -0.794 56.403 57.345 -0.247 0.000 1.279 1640 W CB 0.677 29.873 29.460 -0.439 0.000 1.289 1640 W HN 0.850 nan 8.180 nan 0.000 0.418 1641 H N 3.989 123.256 119.070 0.328 0.000 2.723 1641 H HA 0.325 4.876 4.556 -0.008 0.000 0.294 1641 H C 0.082 175.596 175.328 0.309 0.000 1.079 1641 H CA 0.554 56.740 56.048 0.231 0.000 1.411 1641 H CB 1.579 31.415 29.762 0.124 0.000 1.439 1641 H HN 0.155 nan 8.280 nan 0.000 0.474 1642 T N 3.748 118.454 114.554 0.253 0.000 2.956 1642 T HA 0.155 4.499 4.350 -0.009 0.000 0.312 1642 T C -1.972 172.793 174.700 0.108 0.000 1.151 1642 T CA -1.945 60.259 62.100 0.174 0.000 1.024 1642 T CB 1.796 70.660 68.868 -0.006 0.000 1.140 1642 T HN 0.225 nan 8.240 nan 0.000 0.473 1643 P HA -0.029 nan 4.420 nan 0.000 0.219 1643 P C 1.669 179.021 177.300 0.087 0.000 1.146 1643 P CA 0.873 64.027 63.100 0.090 0.000 0.808 1643 P CB 0.038 31.787 31.700 0.082 0.000 0.779 1644 L N -1.098 120.156 121.223 0.051 0.000 2.450 1644 L HA -0.069 4.266 4.340 -0.009 0.000 0.224 1644 L C 2.187 179.143 176.870 0.144 0.000 1.149 1644 L CA 0.998 55.872 54.840 0.057 0.000 0.816 1644 L CB -0.699 41.319 42.059 -0.068 0.000 0.932 1644 L HN -0.025 nan 8.230 nan 0.000 0.449 1645 A N -1.800 121.079 122.820 0.098 0.000 2.348 1645 A HA 0.141 4.456 4.320 -0.009 0.000 0.224 1645 A C 0.663 178.365 177.584 0.197 0.000 1.227 1645 A CA -0.340 51.729 52.037 0.053 0.000 0.885 1645 A CB -0.309 18.659 19.000 -0.054 0.000 0.933 1645 A HN 0.355 nan 8.150 nan 0.000 0.506 1646 c N 1.248 119.989 118.600 0.234 0.000 2.401 1646 c HA 0.466 5.031 4.570 -0.009 0.000 0.365 1646 c C 0.788 174.950 174.090 0.120 0.000 1.250 1646 c CA -0.811 55.623 56.329 0.174 0.000 2.131 1646 c CB 0.217 42.785 42.510 0.098 0.000 2.445 1646 c HN 0.580 nan 8.230 nan 0.000 0.550 1647 E N 0.000 120.173 120.200 -0.046 0.000 2.725 1647 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 1647 E CA 0.000 56.079 56.400 -0.535 0.000 0.976 1647 E CB 0.000 29.426 29.700 -0.457 0.000 0.812 1647 E HN 0.000 nan 8.360 nan 0.000 0.440