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 3jzy_1_A DATA FIRST_RESID 1540 DATA SEQUENCE IGRLMVHVIE ATELKACKPN GKSNPYCEIS MGSQSYTTRT IQDTLNPKWN DATA SEQUENCE FNCQFFIKDL YQDVLCLTLF DRDQFSPDDF LGRTEIPVAK IRTEQESKGP DATA SEQUENCE MTRRLLLHEV PTGEVWVRFD LQLF 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 1540 I HA 0.000 nan 4.170 nan 0.000 0.288 1540 I C 0.000 175.904 176.117 -0.354 0.000 1.063 1540 I CA 0.000 61.322 61.300 0.036 0.000 1.566 1540 I CB 0.000 38.002 38.000 0.003 0.000 1.214 1541 G N 1.183 109.664 108.800 -0.532 0.000 2.428 1541 G HA2 0.571 4.525 3.960 -0.010 0.000 0.304 1541 G HA3 0.571 4.525 3.960 -0.010 0.000 0.304 1541 G C -2.081 172.523 174.900 -0.493 0.000 1.303 1541 G CA -0.264 44.209 45.100 -1.045 0.000 0.825 1541 G HN 0.245 nan 8.290 nan 0.000 0.484 1542 R N -1.078 119.197 120.500 -0.376 0.000 2.628 1542 R HA 0.767 5.101 4.340 -0.010 0.000 0.288 1542 R C -1.919 174.353 176.300 -0.045 0.000 0.980 1542 R CA -0.636 55.428 56.100 -0.060 0.000 0.891 1542 R CB 1.114 31.475 30.300 0.102 0.000 1.188 1542 R HN 1.409 nan 8.270 nan 0.000 0.450 1543 L N 4.756 125.988 121.223 0.015 0.000 2.343 1543 L HA 0.663 4.997 4.340 -0.010 0.000 0.278 1543 L C -0.800 176.135 176.870 0.108 0.000 0.996 1543 L CA -0.491 54.376 54.840 0.044 0.000 0.831 1543 L CB 1.900 43.958 42.059 -0.002 0.000 1.232 1543 L HN 0.718 nan 8.230 nan 0.000 0.413 1544 M N 5.524 125.167 119.600 0.072 0.000 2.188 1544 M HA 0.458 4.932 4.480 -0.010 0.000 0.357 1544 M C -0.678 175.611 176.300 -0.018 0.000 1.204 1544 M CA -0.458 54.823 55.300 -0.032 0.000 1.095 1544 M CB 1.265 33.830 32.600 -0.059 0.000 1.604 1544 M HN 0.294 nan 8.290 nan 0.000 0.464 1545 V N 4.082 123.915 119.914 -0.136 0.000 2.444 1545 V HA 0.345 4.460 4.120 -0.010 0.000 0.294 1545 V C -0.357 175.541 176.094 -0.327 0.000 1.022 1545 V CA -0.737 61.544 62.300 -0.031 0.000 0.850 1545 V CB 1.515 33.481 31.823 0.238 0.000 0.992 1545 V HN 0.693 nan 8.190 nan 0.000 0.426 1546 H N 3.795 122.847 119.070 -0.030 0.000 2.661 1546 H HA 0.367 4.917 4.556 -0.010 0.000 0.290 1546 H C -0.678 174.659 175.328 0.015 0.000 1.082 1546 H CA -0.404 55.625 56.048 -0.031 0.000 1.234 1546 H CB 1.862 31.600 29.762 -0.040 0.000 1.387 1546 H HN 0.384 nan 8.280 nan 0.000 0.476 1547 V N 6.223 126.251 119.914 0.191 0.000 2.339 1547 V HA 0.044 4.158 4.120 -0.010 0.000 0.261 1547 V C 1.452 177.759 176.094 0.355 0.000 1.058 1547 V CA 0.063 62.517 62.300 0.256 0.000 0.897 1547 V CB 0.053 32.033 31.823 0.263 0.000 1.052 1547 V HN 0.698 nan 8.190 nan 0.000 0.480 1548 I N 3.251 124.000 120.570 0.299 0.000 2.270 1548 I HA 0.089 4.253 4.170 -0.010 0.000 0.239 1548 I C 1.087 177.346 176.117 0.238 0.000 1.080 1548 I CA 0.918 62.358 61.300 0.233 0.000 1.383 1548 I CB 0.282 38.365 38.000 0.139 0.000 1.097 1548 I HN 0.805 nan 8.210 nan 0.000 0.420 1549 E N 0.016 120.365 120.200 0.248 0.000 2.432 1549 E HA 0.715 5.059 4.350 -0.010 0.000 0.279 1549 E C -1.509 175.207 176.600 0.193 0.000 1.099 1549 E CA -1.107 55.306 56.400 0.022 0.000 0.859 1549 E CB 1.712 31.284 29.700 -0.214 0.000 1.402 1549 E HN -0.000 nan 8.360 nan 0.000 0.451 1550 A N 0.403 123.202 122.820 -0.035 0.000 2.469 1550 A HA 0.865 5.179 4.320 -0.010 0.000 0.299 1550 A C -0.672 176.952 177.584 0.066 0.000 1.098 1550 A CA -0.189 51.954 52.037 0.176 0.000 0.737 1550 A CB 1.936 21.052 19.000 0.194 0.000 1.312 1550 A HN 0.773 nan 8.150 nan 0.000 0.414 1551 T N -1.720 112.945 114.554 0.185 0.000 2.906 1551 T HA 0.659 5.004 4.350 -0.010 0.000 0.295 1551 T C -0.315 174.429 174.700 0.073 0.000 1.061 1551 T CA -0.264 61.906 62.100 0.116 0.000 1.000 1551 T CB 1.303 70.309 68.868 0.231 0.000 1.103 1551 T HN 0.897 nan 8.240 nan 0.000 0.486 1552 E N 0.550 120.766 120.200 0.026 0.000 2.389 1552 E HA -0.146 4.198 4.350 -0.010 0.000 0.243 1552 E C -0.225 176.371 176.600 -0.007 0.000 1.154 1552 E CA 0.063 56.469 56.400 0.009 0.000 0.723 1552 E CB -1.477 28.236 29.700 0.021 0.000 1.261 1552 E HN 0.591 nan 8.360 nan 0.000 0.390 1553 L N 0.499 121.713 121.223 -0.015 0.000 2.473 1553 L HA 0.141 4.475 4.340 -0.010 0.000 0.268 1553 L C 1.100 177.953 176.870 -0.028 0.000 1.215 1553 L CA 0.122 54.945 54.840 -0.028 0.000 0.823 1553 L CB 0.263 42.307 42.059 -0.024 0.000 1.099 1553 L HN 0.098 nan 8.230 nan 0.000 0.483 1554 K N 1.739 122.115 120.400 -0.040 0.000 2.448 1554 K HA 0.259 4.573 4.320 -0.010 0.000 0.278 1554 K C -0.339 176.256 176.600 -0.009 0.000 1.009 1554 K CA -0.418 55.853 56.287 -0.026 0.000 0.995 1554 K CB 0.787 33.266 32.500 -0.036 0.000 0.917 1554 K HN 0.665 nan 8.250 nan 0.000 0.481 1555 A N 3.679 126.501 122.820 0.003 0.000 2.363 1555 A HA 0.235 4.549 4.320 -0.010 0.000 0.270 1555 A C 0.340 177.942 177.584 0.030 0.000 1.121 1555 A CA -0.762 51.283 52.037 0.015 0.000 0.800 1555 A CB 0.449 19.457 19.000 0.014 0.000 1.052 1555 A HN 0.974 nan 8.150 nan 0.000 0.493 1556 C N 1.103 120.428 119.300 0.043 0.000 3.545 1556 C HA 0.265 4.719 4.460 -0.010 0.000 0.368 1556 C C 0.970 176.007 174.990 0.078 0.000 1.400 1556 C CA -0.127 58.930 59.018 0.065 0.000 1.848 1556 C CB -0.787 27.001 27.740 0.079 0.000 2.576 1556 C HN 0.782 nan 8.230 nan 0.000 0.683 1557 K N 1.486 121.925 120.400 0.065 0.000 2.123 1557 K HA 0.308 4.622 4.320 -0.010 0.000 0.248 1557 K C -1.979 174.656 176.600 0.059 0.000 0.969 1557 K CA -1.339 54.990 56.287 0.070 0.000 0.882 1557 K CB 0.836 33.368 32.500 0.052 0.000 1.080 1557 K HN -0.233 nan 8.250 nan 0.000 0.441 1558 P HA -0.153 nan 4.420 nan 0.000 0.221 1558 P C 0.432 177.753 177.300 0.035 0.000 1.145 1558 P CA 1.160 64.291 63.100 0.052 0.000 0.795 1558 P CB 0.068 31.804 31.700 0.060 0.000 0.775 1559 N N -0.827 117.892 118.700 0.031 0.000 2.461 1559 N HA 0.041 4.776 4.740 -0.010 0.000 0.188 1559 N C 1.218 176.737 175.510 0.016 0.000 1.134 1559 N CA 0.802 53.864 53.050 0.020 0.000 0.878 1559 N CB -1.003 37.494 38.487 0.015 0.000 0.972 1559 N HN 0.154 nan 8.380 nan 0.000 0.456 1560 G N -0.525 108.287 108.800 0.020 0.000 2.159 1560 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.256 1560 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.256 1560 G C 0.020 174.926 174.900 0.011 0.000 0.977 1560 G CA 0.512 45.620 45.100 0.015 0.000 0.652 1560 G HN 0.430 nan 8.290 nan 0.000 0.531 1561 K N -0.231 120.177 120.400 0.014 0.000 2.354 1561 K HA 0.880 5.194 4.320 -0.010 0.000 0.238 1561 K C 0.113 176.725 176.600 0.020 0.000 1.068 1561 K CA -0.402 55.890 56.287 0.009 0.000 0.925 1561 K CB 1.457 33.959 32.500 0.004 0.000 1.286 1561 K HN 0.152 nan 8.250 nan 0.000 0.500 1562 S N 0.309 116.021 115.700 0.020 0.000 2.697 1562 S HA 0.451 4.915 4.470 -0.010 0.000 0.289 1562 S C -1.144 173.485 174.600 0.049 0.000 1.149 1562 S CA -0.854 57.369 58.200 0.038 0.000 0.850 1562 S CB 1.264 64.485 63.200 0.035 0.000 1.151 1562 S HN 0.432 nan 8.310 nan 0.000 0.491 1563 N N 2.430 121.180 118.700 0.082 0.000 2.776 1563 N HA 0.387 5.121 4.740 -0.010 0.000 0.245 1563 N C -3.060 172.564 175.510 0.189 0.000 1.121 1563 N CA -1.148 51.971 53.050 0.114 0.000 0.852 1563 N CB 1.309 39.864 38.487 0.113 0.000 1.142 1563 N HN 0.236 nan 8.380 nan 0.000 0.514 1564 P HA 0.345 nan 4.420 nan 0.000 0.286 1564 P C -1.028 176.611 177.300 0.564 0.000 1.261 1564 P CA -0.302 62.973 63.100 0.293 0.000 0.821 1564 P CB 0.697 32.553 31.700 0.259 0.000 1.013 1565 Y N -0.647 119.869 120.300 0.360 0.000 2.609 1565 Y HA 0.757 5.301 4.550 -0.010 0.000 0.342 1565 Y C -1.350 174.504 175.900 -0.076 0.000 1.058 1565 Y CA -1.414 56.774 58.100 0.146 0.000 1.055 1565 Y CB 0.742 39.227 38.460 0.043 0.000 1.292 1565 Y HN 0.513 nan 8.280 nan 0.000 0.476 1566 C N 2.182 121.249 119.300 -0.388 0.000 2.441 1566 C HA 0.598 5.052 4.460 -0.010 0.000 0.318 1566 C C -0.718 174.220 174.990 -0.087 0.000 1.222 1566 C CA -0.204 58.589 59.018 -0.375 0.000 1.474 1566 C CB 0.666 27.916 27.740 -0.816 0.000 2.125 1566 C HN 1.004 nan 8.230 nan 0.000 0.479 1567 E N 3.725 123.996 120.200 0.119 0.000 2.191 1567 E HA 0.672 5.017 4.350 -0.010 0.000 0.278 1567 E C -1.310 175.384 176.600 0.157 0.000 0.972 1567 E CA -0.485 56.034 56.400 0.199 0.000 0.804 1567 E CB 0.915 30.842 29.700 0.379 0.000 1.110 1567 E HN 0.643 nan 8.360 nan 0.000 0.394 1568 I N 3.650 124.357 120.570 0.227 0.000 2.410 1568 I HA 0.261 4.425 4.170 -0.010 0.000 0.286 1568 I C -0.629 175.736 176.117 0.412 0.000 1.009 1568 I CA -0.226 61.256 61.300 0.303 0.000 1.111 1568 I CB 1.773 40.034 38.000 0.435 0.000 1.262 1568 I HN 0.421 nan 8.210 nan 0.000 0.443 1569 S N 6.033 121.859 115.700 0.211 0.000 2.569 1569 S HA 0.886 5.350 4.470 -0.010 0.000 0.280 1569 S C -0.698 173.876 174.600 -0.044 0.000 1.111 1569 S CA -0.820 57.489 58.200 0.181 0.000 0.887 1569 S CB 2.187 65.473 63.200 0.144 0.000 1.095 1569 S HN 0.641 nan 8.310 nan 0.000 0.476 1570 M N 2.583 122.178 119.600 -0.010 0.000 2.272 1570 M HA 0.487 4.961 4.480 -0.010 0.000 0.240 1570 M C 0.408 176.692 176.300 -0.028 0.000 0.991 1570 M CA 0.680 55.899 55.300 -0.136 0.000 1.008 1570 M CB 0.576 32.940 32.600 -0.392 0.000 2.221 1570 M HN 1.471 nan 8.290 nan 0.000 0.469 1571 G N 2.897 111.688 108.800 -0.014 0.000 2.651 1571 G HA2 -0.396 3.558 3.960 -0.010 0.000 0.315 1571 G HA3 -0.396 3.558 3.960 -0.010 0.000 0.315 1571 G C 0.589 175.516 174.900 0.045 0.000 1.258 1571 G CA 1.118 46.230 45.100 0.020 0.000 1.002 1571 G HN 1.329 nan 8.290 nan 0.000 0.551 1572 S N 0.088 115.825 115.700 0.062 0.000 2.515 1572 S HA 0.148 4.612 4.470 -0.010 0.000 0.231 1572 S C 1.017 175.650 174.600 0.055 0.000 0.987 1572 S CA 1.627 59.867 58.200 0.067 0.000 0.936 1572 S CB 0.023 63.282 63.200 0.099 0.000 0.766 1572 S HN 0.738 nan 8.310 nan 0.000 0.528 1573 Q N 1.965 121.800 119.800 0.059 0.000 2.256 1573 Q HA 0.574 4.908 4.340 -0.010 0.000 0.254 1573 Q C -0.460 175.619 176.000 0.130 0.000 0.916 1573 Q CA -0.333 55.495 55.803 0.042 0.000 0.932 1573 Q CB 1.491 30.265 28.738 0.059 0.000 1.207 1573 Q HN 0.553 nan 8.270 nan 0.000 0.426 1574 S N 1.599 117.254 115.700 -0.075 0.000 2.550 1574 S HA 0.674 5.138 4.470 -0.010 0.000 0.270 1574 S C -1.602 172.831 174.600 -0.278 0.000 1.145 1574 S CA -0.746 57.470 58.200 0.026 0.000 0.852 1574 S CB 0.946 64.189 63.200 0.071 0.000 1.119 1574 S HN 0.494 nan 8.310 nan 0.000 0.465 1575 Y N 0.330 120.706 120.300 0.127 0.000 2.576 1575 Y HA 0.740 5.282 4.550 -0.012 0.000 0.346 1575 Y C 0.249 176.141 175.900 -0.013 0.000 1.018 1575 Y CA -0.578 57.573 58.100 0.086 0.000 1.050 1575 Y CB 2.701 41.309 38.460 0.248 0.000 1.280 1575 Y HN 0.953 nan 8.280 nan 0.000 0.474 1576 T N -1.936 112.615 114.554 -0.004 0.000 2.886 1576 T HA 0.516 4.860 4.350 -0.010 0.000 0.292 1576 T C -0.208 174.153 174.700 -0.565 0.000 1.012 1576 T CA -0.951 61.031 62.100 -0.196 0.000 0.982 1576 T CB 1.236 70.028 68.868 -0.126 0.000 1.018 1576 T HN 0.720 nan 8.240 nan 0.000 0.451 1577 T N 0.426 114.537 114.554 -0.739 0.000 2.766 1577 T HA 0.380 4.724 4.350 -0.010 0.000 0.295 1577 T C 0.674 175.146 174.700 -0.379 0.000 1.024 1577 T CA -1.000 60.569 62.100 -0.887 0.000 1.018 1577 T CB 0.391 68.588 68.868 -1.119 0.000 1.002 1577 T HN 1.035 nan 8.240 nan 0.000 0.532 1578 R N 0.212 120.617 120.500 -0.158 0.000 2.774 1578 R HA 0.273 4.607 4.340 -0.010 0.000 0.269 1578 R C -0.694 175.722 176.300 0.193 0.000 1.068 1578 R CA -0.570 55.542 56.100 0.020 0.000 1.180 1578 R CB -0.259 30.105 30.300 0.107 0.000 1.077 1578 R HN 0.596 nan 8.270 nan 0.000 0.513 1579 T N 2.815 117.478 114.554 0.182 0.000 2.806 1579 T HA 0.319 4.663 4.350 -0.010 0.000 0.290 1579 T C 0.109 174.963 174.700 0.257 0.000 0.966 1579 T CA -0.508 61.776 62.100 0.306 0.000 1.060 1579 T CB 0.580 69.568 68.868 0.200 0.000 0.927 1579 T HN 0.327 nan 8.240 nan 0.000 0.485 1580 I N 3.862 124.599 120.570 0.280 0.000 2.331 1580 I HA 0.217 4.381 4.170 -0.010 0.000 0.292 1580 I C 0.592 176.754 176.117 0.074 0.000 0.998 1580 I CA -0.830 60.538 61.300 0.113 0.000 1.267 1580 I CB 1.179 39.157 38.000 -0.037 0.000 1.386 1580 I HN 0.467 nan 8.210 nan 0.000 0.476 1581 Q N 3.942 123.769 119.800 0.045 0.000 2.313 1581 Q HA 0.060 4.394 4.340 -0.010 0.000 0.266 1581 Q C -0.225 175.779 176.000 0.007 0.000 0.989 1581 Q CA 0.111 55.932 55.803 0.031 0.000 0.890 1581 Q CB 0.520 29.270 28.738 0.020 0.000 1.200 1581 Q HN 0.491 nan 8.270 nan 0.000 0.396 1582 D N 0.765 121.171 120.400 0.011 0.000 2.718 1582 D HA -0.148 4.486 4.640 -0.010 0.000 0.242 1582 D C -1.168 175.121 176.300 -0.019 0.000 1.123 1582 D CA 1.314 55.313 54.000 -0.001 0.000 0.690 1582 D CB -0.550 40.248 40.800 -0.004 0.000 1.059 1582 D HN 0.531 nan 8.370 nan 0.000 0.429 1583 T N -0.653 113.886 114.554 -0.024 0.000 2.932 1583 T HA 0.523 4.867 4.350 -0.010 0.000 0.318 1583 T C 0.671 175.341 174.700 -0.050 0.000 1.265 1583 T CA -0.730 61.338 62.100 -0.052 0.000 1.036 1583 T CB 0.971 69.783 68.868 -0.093 0.000 1.209 1583 T HN 0.039 nan 8.240 nan 0.000 0.484 1584 L N 2.943 124.133 121.223 -0.055 0.000 2.640 1584 L HA 0.447 4.781 4.340 -0.010 0.000 0.230 1584 L C 0.815 177.639 176.870 -0.078 0.000 1.123 1584 L CA -0.019 54.791 54.840 -0.050 0.000 0.900 1584 L CB 0.087 42.127 42.059 -0.031 0.000 1.146 1584 L HN 0.521 nan 8.230 nan 0.000 0.484 1585 N N 1.022 119.649 118.700 -0.121 0.000 2.679 1585 N HA 0.228 4.962 4.740 -0.010 0.000 0.302 1585 N C -2.618 172.724 175.510 -0.279 0.000 1.941 1585 N CA -0.773 52.178 53.050 -0.164 0.000 0.875 1585 N CB 1.214 39.623 38.487 -0.130 0.000 1.278 1585 N HN 0.017 nan 8.380 nan 0.000 0.490 1586 P HA 0.136 nan 4.420 nan 0.000 0.276 1586 P C -0.598 176.203 177.300 -0.831 0.000 1.230 1586 P CA -0.027 62.664 63.100 -0.681 0.000 0.776 1586 P CB 1.297 32.405 31.700 -0.987 0.000 0.888 1587 K N 3.017 123.053 120.400 -0.606 0.000 2.389 1587 K HA 0.214 4.528 4.320 -0.010 0.000 0.261 1587 K C 0.494 176.938 176.600 -0.259 0.000 1.014 1587 K CA -0.454 55.602 56.287 -0.384 0.000 0.920 1587 K CB 1.265 33.637 32.500 -0.214 0.000 1.149 1587 K HN 0.542 nan 8.250 nan 0.000 0.444 1588 W N 1.096 122.431 121.300 0.058 0.000 2.588 1588 W HA 0.031 4.686 4.660 -0.009 0.000 0.277 1588 W C 0.119 176.714 176.519 0.128 0.000 1.221 1588 W CA -0.205 57.199 57.345 0.099 0.000 1.355 1588 W CB -0.147 29.391 29.460 0.129 0.000 1.083 1588 W HN 0.633 nan 8.180 nan 0.000 0.581 1589 N N 0.363 119.276 118.700 0.355 0.000 2.705 1589 N HA -0.254 4.480 4.740 -0.010 0.000 0.255 1589 N C -0.907 174.770 175.510 0.278 0.000 1.008 1589 N CA 1.056 54.255 53.050 0.248 0.000 0.742 1589 N CB -2.015 36.556 38.487 0.140 0.000 0.906 1589 N HN 0.112 nan 8.380 nan 0.000 0.541 1590 F N 1.044 121.098 119.950 0.174 0.000 2.436 1590 F HA 0.417 4.938 4.527 -0.009 0.000 0.340 1590 F C -0.053 175.760 175.800 0.022 0.000 1.113 1590 F CA -0.775 57.277 58.000 0.087 0.000 1.022 1590 F CB 0.811 39.840 39.000 0.048 0.000 1.128 1590 F HN -0.073 nan 8.300 nan 0.000 0.466 1591 N N 5.866 124.036 118.700 -0.883 0.000 2.284 1591 N HA 0.562 5.296 4.740 -0.010 0.000 0.300 1591 N C -1.407 173.443 175.510 -1.100 0.000 1.047 1591 N CA -0.323 52.285 53.050 -0.736 0.000 0.821 1591 N CB 1.837 40.105 38.487 -0.364 0.000 1.337 1591 N HN 0.780 nan 8.380 nan 0.000 0.482 1592 C N -0.182 118.608 119.300 -0.850 0.000 3.241 1592 C HA 0.654 5.108 4.460 -0.010 0.000 0.312 1592 C C -0.827 173.771 174.990 -0.654 0.000 1.350 1592 C CA -0.890 57.524 59.018 -1.006 0.000 1.415 1592 C CB 1.567 28.392 27.740 -1.524 0.000 1.770 1592 C HN 0.746 nan 8.230 nan 0.000 0.466 1593 Q N 0.385 119.792 119.800 -0.655 0.000 2.356 1593 Q HA 0.751 5.085 4.340 -0.010 0.000 0.270 1593 Q C -2.045 173.763 176.000 -0.320 0.000 1.058 1593 Q CA -0.335 55.305 55.803 -0.271 0.000 0.802 1593 Q CB 1.535 30.206 28.738 -0.113 0.000 1.303 1593 Q HN 0.713 nan 8.270 nan 0.000 0.444 1594 F N 2.419 122.348 119.950 -0.034 0.000 2.508 1594 F HA 0.432 4.951 4.527 -0.013 0.000 0.325 1594 F C -0.447 175.175 175.800 -0.298 0.000 1.090 1594 F CA -0.806 57.103 58.000 -0.153 0.000 0.945 1594 F CB 1.398 40.280 39.000 -0.196 0.000 1.156 1594 F HN 0.496 nan 8.300 nan 0.000 0.463 1595 F N 4.635 124.720 119.950 0.224 0.000 2.427 1595 F HA 0.480 5.002 4.527 -0.010 0.000 0.352 1595 F C -0.602 175.262 175.800 0.106 0.000 1.100 1595 F CA -0.923 57.160 58.000 0.138 0.000 1.191 1595 F CB 0.459 39.532 39.000 0.120 0.000 1.128 1595 F HN 0.120 nan 8.300 nan 0.000 0.533 1596 I N 7.166 127.673 120.570 -0.106 0.000 2.321 1596 I HA 0.180 4.344 4.170 -0.010 0.000 0.291 1596 I C 0.395 176.543 176.117 0.052 0.000 0.998 1596 I CA -0.276 60.970 61.300 -0.090 0.000 1.227 1596 I CB 1.575 39.491 38.000 -0.140 0.000 1.368 1596 I HN 0.781 nan 8.210 nan 0.000 0.466 1597 K N 2.340 122.794 120.400 0.090 0.000 2.313 1597 K HA 0.084 4.398 4.320 -0.010 0.000 0.197 1597 K C -0.079 176.561 176.600 0.065 0.000 1.061 1597 K CA 0.430 56.803 56.287 0.143 0.000 0.980 1597 K CB 0.628 33.270 32.500 0.237 0.000 0.888 1597 K HN 0.468 nan 8.250 nan 0.000 0.502 1598 D N 0.626 121.035 120.400 0.016 0.000 2.375 1598 D HA 0.084 4.719 4.640 -0.010 0.000 0.241 1598 D C 0.389 176.640 176.300 -0.082 0.000 1.361 1598 D CA -0.185 53.816 54.000 0.001 0.000 0.995 1598 D CB 1.172 41.996 40.800 0.039 0.000 1.312 1598 D HN -0.075 nan 8.370 nan 0.000 0.576 1599 L N 3.201 124.311 121.223 -0.189 0.000 2.081 1599 L HA -0.210 4.124 4.340 -0.010 0.000 0.212 1599 L C 0.960 177.570 176.870 -0.433 0.000 1.080 1599 L CA 1.484 56.077 54.840 -0.411 0.000 0.754 1599 L CB -0.016 41.615 42.059 -0.712 0.000 0.893 1599 L HN 0.488 nan 8.230 nan 0.000 0.433 1600 Y N -1.341 118.936 120.300 -0.038 0.000 2.466 1600 Y HA 0.067 4.611 4.550 -0.011 0.000 0.272 1600 Y C 2.371 178.248 175.900 -0.038 0.000 1.169 1600 Y CA 0.782 58.860 58.100 -0.037 0.000 1.285 1600 Y CB -0.241 38.204 38.460 -0.026 0.000 1.078 1600 Y HN 0.277 nan 8.280 nan 0.000 0.523 1601 Q N -0.521 119.310 119.800 0.051 0.000 2.422 1601 Q HA 0.155 4.489 4.340 -0.010 0.000 0.255 1601 Q C 0.149 176.132 176.000 -0.028 0.000 0.864 1601 Q CA 0.382 56.198 55.803 0.022 0.000 0.968 1601 Q CB 0.079 28.837 28.738 0.034 0.000 1.130 1601 Q HN 0.179 nan 8.270 nan 0.000 0.556 1602 D N 0.377 120.738 120.400 -0.065 0.000 2.424 1602 D HA 0.408 5.042 4.640 -0.010 0.000 0.244 1602 D C -0.706 175.512 176.300 -0.138 0.000 1.134 1602 D CA 0.225 54.162 54.000 -0.104 0.000 0.881 1602 D CB 1.706 42.425 40.800 -0.136 0.000 1.191 1602 D HN 0.204 nan 8.370 nan 0.000 0.445 1603 V N 3.106 122.934 119.914 -0.144 0.000 2.577 1603 V HA 0.212 4.326 4.120 -0.010 0.000 0.303 1603 V C -0.258 175.713 176.094 -0.205 0.000 1.042 1603 V CA -0.959 61.247 62.300 -0.157 0.000 0.872 1603 V CB 1.969 33.732 31.823 -0.100 0.000 0.998 1603 V HN 0.320 nan 8.190 nan 0.000 0.423 1604 L N 5.267 126.334 121.223 -0.260 0.000 2.292 1604 L HA 0.648 4.982 4.340 -0.010 0.000 0.284 1604 L C -0.285 176.491 176.870 -0.157 0.000 1.065 1604 L CA 0.430 55.087 54.840 -0.304 0.000 0.806 1604 L CB 1.004 42.826 42.059 -0.395 0.000 1.175 1604 L HN 0.865 nan 8.230 nan 0.000 0.431 1605 C N 6.334 125.570 119.300 -0.106 0.000 2.417 1605 C HA 0.684 5.139 4.460 -0.010 0.000 0.324 1605 C C -0.605 174.403 174.990 0.030 0.000 1.240 1605 C CA -0.948 58.060 59.018 -0.016 0.000 1.632 1605 C CB 0.456 28.200 27.740 0.006 0.000 2.241 1605 C HN 0.813 nan 8.230 nan 0.000 0.499 1606 L N 5.398 126.648 121.223 0.046 0.000 2.349 1606 L HA 0.552 4.887 4.340 -0.010 0.000 0.278 1606 L C -0.113 176.751 176.870 -0.011 0.000 0.996 1606 L CA 0.100 54.964 54.840 0.040 0.000 0.825 1606 L CB 2.141 44.233 42.059 0.054 0.000 1.243 1606 L HN 0.682 nan 8.230 nan 0.000 0.412 1607 T N 3.715 118.239 114.554 -0.050 0.000 2.841 1607 T HA 0.639 4.983 4.350 -0.010 0.000 0.285 1607 T C -0.572 173.855 174.700 -0.455 0.000 0.991 1607 T CA -0.538 61.430 62.100 -0.219 0.000 0.966 1607 T CB 1.885 70.686 68.868 -0.112 0.000 0.962 1607 T HN 0.079 nan 8.240 nan 0.000 0.438 1608 L N 3.192 124.016 121.223 -0.664 0.000 2.325 1608 L HA 0.757 5.091 4.340 -0.010 0.000 0.278 1608 L C -0.902 175.434 176.870 -0.889 0.000 1.023 1608 L CA -0.338 54.150 54.840 -0.588 0.000 0.811 1608 L CB 0.836 42.712 42.059 -0.305 0.000 1.249 1608 L HN 0.592 nan 8.230 nan 0.000 0.431 1609 F N -0.298 119.326 119.950 -0.544 0.000 2.599 1609 F HA 0.375 4.896 4.527 -0.011 0.000 0.311 1609 F C -0.283 175.252 175.800 -0.442 0.000 1.076 1609 F CA -1.060 56.610 58.000 -0.550 0.000 0.937 1609 F CB 1.812 40.285 39.000 -0.878 0.000 1.282 1609 F HN 0.374 nan 8.300 nan 0.000 0.460 1610 D N 0.713 121.143 120.400 0.049 0.000 2.177 1610 D HA 0.446 5.080 4.640 -0.010 0.000 0.247 1610 D C -0.866 175.581 176.300 0.245 0.000 1.063 1610 D CA -0.483 53.591 54.000 0.123 0.000 0.867 1610 D CB 1.041 41.908 40.800 0.111 0.000 1.168 1610 D HN 0.487 nan 8.370 nan 0.000 0.445 1611 R N 2.699 123.378 120.500 0.298 0.000 2.310 1611 R HA 0.398 4.733 4.340 -0.010 0.000 0.316 1611 R C -1.506 174.878 176.300 0.140 0.000 1.004 1611 R CA -0.529 55.738 56.100 0.278 0.000 0.900 1611 R CB 0.547 31.039 30.300 0.321 0.000 1.152 1611 R HN 0.513 nan 8.270 nan 0.000 0.513 1612 D N 0.447 120.903 120.400 0.094 0.000 2.727 1612 D HA 0.067 4.702 4.640 -0.010 0.000 0.264 1612 D C 0.600 176.858 176.300 -0.071 0.000 1.101 1612 D CA -0.390 53.617 54.000 0.010 0.000 1.122 1612 D CB 1.378 42.193 40.800 0.025 0.000 1.390 1612 D HN 0.513 nan 8.370 nan 0.000 0.606 1613 Q N -0.460 119.191 119.800 -0.250 0.000 2.364 1613 Q HA 0.010 4.344 4.340 -0.010 0.000 0.207 1613 Q C -0.331 175.471 176.000 -0.330 0.000 0.970 1613 Q CA 0.858 56.438 55.803 -0.372 0.000 0.888 1613 Q CB -0.181 28.209 28.738 -0.580 0.000 0.951 1613 Q HN 0.200 nan 8.270 nan 0.000 0.469 1614 F N 1.262 121.236 119.950 0.040 0.000 2.450 1614 F HA 0.421 4.942 4.527 -0.010 0.000 0.332 1614 F C 0.151 175.978 175.800 0.045 0.000 1.093 1614 F CA -1.530 56.493 58.000 0.038 0.000 1.003 1614 F CB 1.854 40.877 39.000 0.038 0.000 1.151 1614 F HN -0.172 nan 8.300 nan 0.000 0.474 1615 S N 3.329 119.180 115.700 0.252 0.000 2.586 1615 S HA 0.529 4.993 4.470 -0.010 0.000 0.274 1615 S C -2.127 172.555 174.600 0.136 0.000 1.281 1615 S CA -0.899 57.393 58.200 0.152 0.000 1.035 1615 S CB 0.479 63.741 63.200 0.103 0.000 0.962 1615 S HN 0.385 nan 8.310 nan 0.000 0.512 1616 P HA 0.368 nan 4.420 nan 0.000 0.279 1616 P C -1.166 176.225 177.300 0.152 0.000 1.252 1616 P CA -0.630 62.539 63.100 0.115 0.000 0.811 1616 P CB 0.415 32.177 31.700 0.103 0.000 1.035 1617 D N 1.173 121.666 120.400 0.155 0.000 2.434 1617 D HA 0.059 4.693 4.640 -0.010 0.000 0.252 1617 D C -0.152 176.314 176.300 0.277 0.000 1.185 1617 D CA 0.523 54.651 54.000 0.213 0.000 0.886 1617 D CB 0.005 40.936 40.800 0.219 0.000 1.148 1617 D HN 0.188 nan 8.370 nan 0.000 0.483 1618 D N 1.602 122.147 120.400 0.241 0.000 2.389 1618 D HA 0.009 4.644 4.640 -0.010 0.000 0.247 1618 D C 0.212 176.671 176.300 0.266 0.000 1.128 1618 D CA -0.155 53.983 54.000 0.229 0.000 0.884 1618 D CB 0.366 41.260 40.800 0.156 0.000 1.194 1618 D HN 0.282 nan 8.370 nan 0.000 0.441 1619 F N 1.932 121.941 119.950 0.100 0.000 2.504 1619 F HA 0.082 4.603 4.527 -0.010 0.000 0.369 1619 F C 0.732 176.482 175.800 -0.084 0.000 1.082 1619 F CA -0.080 57.900 58.000 -0.034 0.000 1.216 1619 F CB 0.386 39.377 39.000 -0.016 0.000 1.108 1619 F HN 0.265 nan 8.300 nan 0.000 0.554 1620 L N 6.125 126.902 121.223 -0.744 0.000 2.959 1620 L HA 0.446 4.780 4.340 -0.010 0.000 0.259 1620 L C 0.503 176.906 176.870 -0.778 0.000 1.185 1620 L CA 0.159 54.659 54.840 -0.566 0.000 0.998 1620 L CB -0.382 41.485 42.059 -0.321 0.000 1.337 1620 L HN 0.954 nan 8.230 nan 0.000 0.555 1621 G N 1.473 109.331 108.800 -1.570 0.000 2.459 1621 G HA2 0.008 3.962 3.960 -0.010 0.000 0.685 1621 G HA3 0.008 3.962 3.960 -0.010 0.000 0.685 1621 G C -1.161 173.337 174.900 -0.670 0.000 1.303 1621 G CA -0.706 43.809 45.100 -0.974 0.000 0.907 1621 G HN 0.308 nan 8.290 nan 0.000 0.632 1622 R N -1.514 118.890 120.500 -0.159 0.000 2.734 1622 R HA 0.874 5.208 4.340 -0.010 0.000 0.271 1622 R C -1.264 175.098 176.300 0.103 0.000 1.021 1622 R CA -0.339 55.758 56.100 -0.005 0.000 0.893 1622 R CB 1.874 32.272 30.300 0.163 0.000 1.244 1622 R HN 1.204 nan 8.270 nan 0.000 0.464 1623 T N 0.009 114.622 114.554 0.098 0.000 2.894 1623 T HA 0.340 4.684 4.350 -0.010 0.000 0.309 1623 T C -1.941 172.816 174.700 0.094 0.000 1.208 1623 T CA -0.694 61.507 62.100 0.168 0.000 1.016 1623 T CB 1.597 70.535 68.868 0.117 0.000 1.192 1623 T HN 0.722 nan 8.240 nan 0.000 0.491 1624 E N 3.791 124.033 120.200 0.071 0.000 2.263 1624 E HA 0.604 4.948 4.350 -0.010 0.000 0.268 1624 E C -1.451 175.136 176.600 -0.022 0.000 0.884 1624 E CA -0.953 55.450 56.400 0.005 0.000 0.766 1624 E CB 2.166 31.855 29.700 -0.018 0.000 1.196 1624 E HN 0.581 nan 8.360 nan 0.000 0.416 1625 I N 3.343 123.869 120.570 -0.073 0.000 2.447 1625 I HA 0.355 4.519 4.170 -0.010 0.000 0.287 1625 I C -2.712 173.293 176.117 -0.188 0.000 1.023 1625 I CA -2.683 58.544 61.300 -0.122 0.000 1.083 1625 I CB 2.294 40.207 38.000 -0.146 0.000 1.245 1625 I HN 0.366 nan 8.210 nan 0.000 0.434 1626 P HA 0.035 nan 4.420 nan 0.000 0.268 1626 P C 0.872 178.046 177.300 -0.210 0.000 1.204 1626 P CA -0.154 62.857 63.100 -0.149 0.000 0.768 1626 P CB 0.939 32.584 31.700 -0.090 0.000 0.842 1627 V N 3.069 122.844 119.914 -0.232 0.000 2.469 1627 V HA -0.291 3.823 4.120 -0.010 0.000 0.251 1627 V C 2.322 178.277 176.094 -0.232 0.000 1.064 1627 V CA 2.562 64.699 62.300 -0.272 0.000 1.066 1627 V CB -1.536 30.128 31.823 -0.265 0.000 0.667 1627 V HN 0.661 nan 8.190 nan 0.000 0.461 1628 A N -0.181 122.524 122.820 -0.191 0.000 1.940 1628 A HA -0.262 4.052 4.320 -0.010 0.000 0.219 1628 A C 2.320 179.844 177.584 -0.099 0.000 1.176 1628 A CA 2.074 54.021 52.037 -0.151 0.000 0.631 1628 A CB -0.396 18.578 19.000 -0.042 0.000 0.814 1628 A HN 0.552 nan 8.150 nan 0.000 0.446 1629 K N -0.608 119.731 120.400 -0.101 0.000 2.103 1629 K HA 0.063 4.378 4.320 -0.010 0.000 0.204 1629 K C 1.742 178.283 176.600 -0.098 0.000 1.052 1629 K CA 1.163 57.403 56.287 -0.078 0.000 0.945 1629 K CB -0.289 32.170 32.500 -0.070 0.000 0.722 1629 K HN 0.524 nan 8.250 nan 0.000 0.443 1630 I N 0.917 121.378 120.570 -0.181 0.000 2.208 1630 I HA -0.330 3.834 4.170 -0.010 0.000 0.245 1630 I C 2.668 178.727 176.117 -0.097 0.000 1.097 1630 I CA 1.219 62.403 61.300 -0.193 0.000 1.363 1630 I CB -0.239 37.526 38.000 -0.391 0.000 1.051 1630 I HN 0.179 nan 8.210 nan 0.000 0.413 1631 R N 0.738 121.170 120.500 -0.113 0.000 2.073 1631 R HA -0.199 4.135 4.340 -0.010 0.000 0.234 1631 R C 2.423 178.700 176.300 -0.037 0.000 1.134 1631 R CA 2.332 58.384 56.100 -0.080 0.000 0.952 1631 R CB -0.359 29.873 30.300 -0.113 0.000 0.850 1631 R HN 0.514 nan 8.270 nan 0.000 0.433 1632 T N -2.268 112.268 114.554 -0.030 0.000 2.942 1632 T HA -0.029 4.315 4.350 -0.010 0.000 0.265 1632 T C 1.866 176.568 174.700 0.003 0.000 1.062 1632 T CA 1.084 63.180 62.100 -0.006 0.000 1.139 1632 T CB -0.035 68.835 68.868 0.003 0.000 0.883 1632 T HN 0.164 nan 8.240 nan 0.000 0.468 1633 E N 1.043 121.245 120.200 0.004 0.000 2.077 1633 E HA -0.162 4.183 4.350 -0.010 0.000 0.193 1633 E C 2.298 178.919 176.600 0.034 0.000 0.989 1633 E CA 1.355 57.769 56.400 0.024 0.000 0.800 1633 E CB -0.588 29.137 29.700 0.040 0.000 0.746 1633 E HN 0.864 nan 8.360 nan 0.000 0.452 1634 Q N -0.059 119.760 119.800 0.033 0.000 2.119 1634 Q HA -0.201 4.133 4.340 -0.010 0.000 0.201 1634 Q C 2.458 178.474 176.000 0.028 0.000 0.972 1634 Q CA 2.000 57.827 55.803 0.040 0.000 0.847 1634 Q CB -0.178 28.583 28.738 0.039 0.000 0.903 1634 Q HN 0.556 nan 8.270 nan 0.000 0.433 1635 E N 0.061 120.272 120.200 0.018 0.000 2.106 1635 E HA -0.165 4.179 4.350 -0.010 0.000 0.192 1635 E C 1.866 178.477 176.600 0.018 0.000 0.984 1635 E CA 1.641 58.051 56.400 0.016 0.000 0.806 1635 E CB -1.167 28.540 29.700 0.012 0.000 0.750 1635 E HN 0.698 nan 8.360 nan 0.000 0.458 1636 S N 0.065 115.776 115.700 0.018 0.000 2.406 1636 S HA 0.087 4.551 4.470 -0.010 0.000 0.224 1636 S C 2.201 176.812 174.600 0.019 0.000 1.030 1636 S CA 1.457 59.667 58.200 0.017 0.000 0.958 1636 S CB 0.103 63.312 63.200 0.016 0.000 0.811 1636 S HN 0.344 nan 8.310 nan 0.000 0.489 1637 K N -0.647 119.768 120.400 0.024 0.000 2.412 1637 K HA 0.415 4.729 4.320 -0.010 0.000 0.202 1637 K C 0.897 177.514 176.600 0.027 0.000 1.102 1637 K CA 0.306 56.608 56.287 0.025 0.000 1.027 1637 K CB 1.030 33.547 32.500 0.028 0.000 0.931 1637 K HN 0.533 nan 8.250 nan 0.000 0.557 1638 G N 2.522 111.340 108.800 0.030 0.000 2.642 1638 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.231 1638 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.231 1638 G C -2.744 172.180 174.900 0.039 0.000 1.338 1638 G CA -0.824 44.295 45.100 0.031 0.000 0.883 1638 G HN -0.009 nan 8.290 nan 0.000 0.570 1639 P HA 0.393 nan 4.420 nan 0.000 0.269 1639 P C -0.452 176.864 177.300 0.026 0.000 1.252 1639 P CA 0.538 63.657 63.100 0.032 0.000 0.780 1639 P CB 0.555 32.264 31.700 0.015 0.000 0.829 1640 M N 1.887 121.508 119.600 0.035 0.000 2.518 1640 M HA 0.297 4.771 4.480 -0.010 0.000 0.300 1640 M C 0.113 176.426 176.300 0.022 0.000 1.175 1640 M CA -0.567 54.751 55.300 0.030 0.000 0.890 1640 M CB 1.851 34.471 32.600 0.034 0.000 1.710 1640 M HN 0.036 nan 8.290 nan 0.000 0.453 1641 T N 2.166 116.740 114.554 0.034 0.000 2.832 1641 T HA 0.376 4.720 4.350 -0.010 0.000 0.296 1641 T C 0.368 175.084 174.700 0.028 0.000 0.968 1641 T CA -0.305 61.823 62.100 0.047 0.000 1.107 1641 T CB 0.352 69.303 68.868 0.139 0.000 0.916 1641 T HN 0.427 nan 8.240 nan 0.000 0.517 1642 R N 2.531 123.008 120.500 -0.037 0.000 2.407 1642 R HA 0.511 4.845 4.340 -0.010 0.000 0.303 1642 R C 0.004 176.182 176.300 -0.203 0.000 0.981 1642 R CA -0.910 55.139 56.100 -0.085 0.000 0.905 1642 R CB 0.978 31.257 30.300 -0.035 0.000 1.099 1642 R HN 0.637 nan 8.270 nan 0.000 0.459 1643 R N 1.736 122.016 120.500 -0.367 0.000 2.255 1643 R HA 0.489 4.823 4.340 -0.010 0.000 0.326 1643 R C -0.496 175.580 176.300 -0.373 0.000 0.986 1643 R CA -0.456 55.241 56.100 -0.673 0.000 0.847 1643 R CB 0.995 30.684 30.300 -1.019 0.000 1.111 1643 R HN 0.375 nan 8.270 nan 0.000 0.452 1644 L N 4.409 125.455 121.223 -0.296 0.000 2.305 1644 L HA 0.407 4.742 4.340 -0.010 0.000 0.284 1644 L C -0.302 176.451 176.870 -0.196 0.000 1.013 1644 L CA -0.955 53.790 54.840 -0.159 0.000 0.819 1644 L CB 1.642 43.673 42.059 -0.047 0.000 1.227 1644 L HN 0.440 nan 8.230 nan 0.000 0.417 1645 L N 4.236 125.329 121.223 -0.216 0.000 2.455 1645 L HA 0.235 4.569 4.340 -0.010 0.000 0.272 1645 L C -0.314 176.322 176.870 -0.389 0.000 1.174 1645 L CA 0.005 54.675 54.840 -0.285 0.000 0.869 1645 L CB 0.518 42.399 42.059 -0.295 0.000 1.130 1645 L HN 0.475 nan 8.230 nan 0.000 0.474 1646 L N 5.822 126.866 121.223 -0.298 0.000 2.367 1646 L HA 0.269 4.603 4.340 -0.010 0.000 0.275 1646 L C 0.160 176.832 176.870 -0.330 0.000 1.129 1646 L CA -0.444 54.235 54.840 -0.267 0.000 0.839 1646 L CB 0.229 42.172 42.059 -0.193 0.000 1.133 1646 L HN 0.594 nan 8.230 nan 0.000 0.453 1647 H N 3.208 122.261 119.070 -0.029 0.000 2.508 1647 H HA 0.180 4.730 4.556 -0.010 0.000 0.344 1647 H C 0.233 175.601 175.328 0.067 0.000 1.192 1647 H CA -0.486 55.570 56.048 0.013 0.000 1.290 1647 H CB 1.536 31.314 29.762 0.026 0.000 1.571 1647 H HN 0.538 nan 8.280 nan 0.000 0.555 1648 E N -0.526 119.812 120.200 0.230 0.000 2.883 1648 E HA -0.170 4.174 4.350 -0.010 0.000 0.271 1648 E C -0.610 176.141 176.600 0.250 0.000 1.049 1648 E CA 0.544 57.086 56.400 0.237 0.000 0.817 1648 E CB -1.500 28.362 29.700 0.271 0.000 1.407 1648 E HN 0.271 nan 8.360 nan 0.000 0.434 1649 V N -0.405 119.570 119.914 0.101 0.000 3.078 1649 V HA 0.428 4.543 4.120 -0.010 0.000 0.311 1649 V C -1.910 174.183 176.094 -0.002 0.000 1.138 1649 V CA -1.400 60.911 62.300 0.019 0.000 1.007 1649 V CB 2.238 33.983 31.823 -0.130 0.000 1.045 1649 V HN -0.197 nan 8.190 nan 0.000 0.432 1650 P HA 0.150 nan 4.420 nan 0.000 0.227 1650 P C 0.149 177.434 177.300 -0.026 0.000 1.161 1650 P CA 0.816 63.912 63.100 -0.007 0.000 0.788 1650 P CB 0.173 31.874 31.700 0.002 0.000 0.822 1651 T N -1.905 112.624 114.554 -0.042 0.000 2.821 1651 T HA 0.627 4.971 4.350 -0.010 0.000 0.306 1651 T C -1.309 173.352 174.700 -0.065 0.000 1.313 1651 T CA -0.044 62.028 62.100 -0.046 0.000 1.012 1651 T CB 1.363 70.214 68.868 -0.028 0.000 1.298 1651 T HN 0.165 nan 8.240 nan 0.000 0.502 1652 G N 2.153 110.918 108.800 -0.058 0.000 2.764 1652 G HA2 0.379 4.333 3.960 -0.010 0.000 0.678 1652 G HA3 0.379 4.333 3.960 -0.010 0.000 0.678 1652 G C -1.227 173.629 174.900 -0.073 0.000 1.341 1652 G CA -0.101 44.967 45.100 -0.054 0.000 0.836 1652 G HN 0.983 nan 8.290 nan 0.000 0.632 1653 E N -0.299 119.883 120.200 -0.029 0.000 2.383 1653 E HA 0.736 5.081 4.350 -0.010 0.000 0.275 1653 E C -1.620 174.989 176.600 0.016 0.000 0.918 1653 E CA -1.242 55.107 56.400 -0.085 0.000 0.764 1653 E CB 2.792 32.376 29.700 -0.194 0.000 1.252 1653 E HN 1.178 nan 8.360 nan 0.000 0.449 1654 V N 2.241 122.134 119.914 -0.035 0.000 2.555 1654 V HA 0.530 4.644 4.120 -0.010 0.000 0.302 1654 V C -1.745 174.369 176.094 0.034 0.000 1.038 1654 V CA -0.548 61.831 62.300 0.132 0.000 0.887 1654 V CB 1.012 32.923 31.823 0.147 0.000 0.991 1654 V HN 0.703 nan 8.190 nan 0.000 0.434 1655 W N 5.079 126.403 121.300 0.040 0.000 2.376 1655 W HA 0.753 5.407 4.660 -0.011 0.000 0.312 1655 W C -0.632 175.876 176.519 -0.017 0.000 1.060 1655 W CA -0.564 56.780 57.345 -0.002 0.000 1.221 1655 W CB 1.744 31.201 29.460 -0.004 0.000 1.281 1655 W HN 0.415 nan 8.180 nan 0.000 0.456 1656 V N 3.279 123.227 119.914 0.056 0.000 2.971 1656 V HA 0.561 4.676 4.120 -0.010 0.000 0.309 1656 V C -0.647 175.274 176.094 -0.289 0.000 1.130 1656 V CA -1.581 60.629 62.300 -0.150 0.000 0.964 1656 V CB 2.179 33.760 31.823 -0.404 0.000 1.029 1656 V HN 0.458 nan 8.190 nan 0.000 0.427 1657 R N 2.021 122.378 120.500 -0.239 0.000 2.437 1657 R HA 0.693 5.027 4.340 -0.010 0.000 0.310 1657 R C -1.870 174.315 176.300 -0.191 0.000 0.955 1657 R CA -0.435 55.551 56.100 -0.190 0.000 0.851 1657 R CB 1.191 31.466 30.300 -0.040 0.000 1.161 1657 R HN 0.545 nan 8.270 nan 0.000 0.446 1658 F N 1.779 121.806 119.950 0.129 0.000 2.422 1658 F HA 0.311 4.832 4.527 -0.010 0.000 0.333 1658 F C 0.121 175.981 175.800 0.100 0.000 1.095 1658 F CA -0.811 57.245 58.000 0.095 0.000 1.038 1658 F CB 1.624 40.641 39.000 0.028 0.000 1.156 1658 F HN 0.432 nan 8.300 nan 0.000 0.483 1659 D N 2.947 123.525 120.400 0.296 0.000 2.473 1659 D HA 0.302 4.936 4.640 -0.010 0.000 0.253 1659 D C -1.671 174.697 176.300 0.113 0.000 1.233 1659 D CA -0.397 53.715 54.000 0.186 0.000 0.908 1659 D CB 1.167 42.081 40.800 0.189 0.000 1.170 1659 D HN 0.375 nan 8.370 nan 0.000 0.558 1660 L N 3.416 124.677 121.223 0.063 0.000 2.264 1660 L HA 0.461 4.795 4.340 -0.010 0.000 0.289 1660 L C -0.786 176.072 176.870 -0.020 0.000 1.044 1660 L CA 0.053 54.888 54.840 -0.009 0.000 0.807 1660 L CB 1.124 43.148 42.059 -0.059 0.000 1.192 1660 L HN 0.336 nan 8.230 nan 0.000 0.425 1661 Q N 6.102 125.874 119.800 -0.047 0.000 2.381 1661 Q HA 0.505 4.839 4.340 -0.010 0.000 0.263 1661 Q C -1.286 174.596 176.000 -0.197 0.000 1.030 1661 Q CA -0.256 55.523 55.803 -0.040 0.000 0.772 1661 Q CB 1.737 30.507 28.738 0.052 0.000 1.232 1661 Q HN 0.612 nan 8.270 nan 0.000 0.476 1662 L N 3.567 124.690 121.223 -0.166 0.000 2.289 1662 L HA 0.506 4.841 4.340 -0.010 0.000 0.285 1662 L C -0.234 176.570 176.870 -0.109 0.000 1.049 1662 L CA -0.551 54.129 54.840 -0.267 0.000 0.804 1662 L CB 0.475 42.442 42.059 -0.153 0.000 1.195 1662 L HN 0.520 nan 8.230 nan 0.000 0.428 1663 F N 0.000 119.972 119.950 0.036 0.000 2.286 1663 F HA 0.000 4.532 4.527 0.008 0.000 0.279 1663 F CA 0.000 58.021 58.000 0.036 0.000 1.383 1663 F CB 0.000 39.026 39.000 0.044 0.000 1.145 1663 F HN 0.000 nan 8.300 nan 0.000 0.574