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 2cm6_1_B DATA FIRST_RESID 1525 DATA SEQUENCE ALYEEEQVXX XXXXEERGKI LVSLMYSTQQ GGLIVGIIRC VHLAAMDANG DATA SEQUENCE YSDPFVKLWL KPDMGKKAKH KTQIKKKTLN PEFNEEFFYD IKHSDLAKKS DATA SEQUENCE LDISVWDYDI GKSNDYIGGC QLGISAKGER LKHWYECLKN KDKKIERWHQ DATA SEQUENCE LQNE 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 1525 A HA 0.000 nan 4.320 nan 0.000 0.244 1525 A C 0.000 177.564 177.584 -0.034 0.000 1.274 1525 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1525 A CB 0.000 18.922 19.000 -0.129 0.000 0.831 1526 L N 2.944 124.201 121.223 0.058 0.000 1.990 1526 L HA -0.173 4.090 4.340 -0.129 0.000 0.213 1526 L C 2.250 179.156 176.870 0.060 0.000 1.072 1526 L CA 3.489 58.364 54.840 0.059 0.000 0.755 1526 L CB -0.906 41.203 42.059 0.083 0.000 0.889 1526 L HN 1.209 nan 8.230 nan 0.000 0.432 1527 Y N -0.464 119.844 120.300 0.013 0.000 2.333 1527 Y HA -0.122 4.350 4.550 -0.130 0.000 0.290 1527 Y C 2.051 177.964 175.900 0.020 0.000 1.144 1527 Y CA 1.488 59.596 58.100 0.014 0.000 1.228 1527 Y CB -1.120 37.346 38.460 0.009 0.000 0.985 1527 Y HN 0.380 nan 8.280 nan 0.000 0.542 1528 E N 0.591 120.365 120.200 -0.710 0.000 2.208 1528 E HA -0.141 4.131 4.350 -0.129 0.000 0.193 1528 E C 1.863 178.338 176.600 -0.208 0.000 0.988 1528 E CA 0.949 57.012 56.400 -0.561 0.000 0.828 1528 E CB -0.096 29.287 29.700 -0.529 0.000 0.763 1528 E HN 0.685 nan 8.360 nan 0.000 0.478 1529 E N 0.709 120.833 120.200 -0.126 0.000 2.268 1529 E HA -0.152 4.120 4.350 -0.129 0.000 0.195 1529 E C 1.083 177.686 176.600 0.005 0.000 0.995 1529 E CA 0.719 57.097 56.400 -0.037 0.000 0.836 1529 E CB 0.105 29.802 29.700 -0.007 0.000 0.763 1529 E HN 0.314 nan 8.360 nan 0.000 0.491 1530 E N 0.336 120.545 120.200 0.016 0.000 2.476 1530 E HA 0.023 4.296 4.350 -0.129 0.000 0.196 1530 E C -0.173 176.466 176.600 0.065 0.000 1.029 1530 E CA -0.086 56.350 56.400 0.060 0.000 0.896 1530 E CB 0.485 30.233 29.700 0.080 0.000 1.012 1530 E HN 0.268 nan 8.360 nan 0.000 0.475 1531 Q N 0.407 120.226 119.800 0.032 0.000 2.351 1531 Q HA 0.593 4.855 4.340 -0.129 0.000 0.273 1531 Q C -0.245 175.769 176.000 0.023 0.000 1.077 1531 Q CA -0.923 54.907 55.803 0.044 0.000 0.843 1531 Q CB 2.576 31.345 28.738 0.050 0.000 1.367 1531 Q HN -0.020 nan 8.270 nan 0.000 0.449 1540 E N -0.580 119.607 120.200 -0.021 0.000 3.733 1540 E HA 0.365 4.637 4.350 -0.129 0.000 0.172 1540 E C 0.555 177.142 176.600 -0.023 0.000 1.032 1540 E CA 0.585 56.970 56.400 -0.026 0.000 1.532 1540 E CB -0.749 28.932 29.700 -0.033 0.000 1.149 1540 E HN 0.449 nan 8.360 nan 0.000 0.373 1541 R N -0.153 120.332 120.500 -0.025 0.000 2.280 1541 R HA 0.520 4.782 4.340 -0.129 0.000 0.195 1541 R C 1.270 177.564 176.300 -0.009 0.000 0.935 1541 R CA 0.834 56.908 56.100 -0.044 0.000 1.033 1541 R CB 1.219 31.463 30.300 -0.094 0.000 0.964 1541 R HN 0.989 nan 8.270 nan 0.000 0.489 1542 G N 0.736 109.555 108.800 0.032 0.000 2.408 1542 G HA2 -0.112 3.770 3.960 -0.129 0.000 0.682 1542 G HA3 -0.112 3.770 3.960 -0.129 0.000 0.682 1542 G C -1.556 173.405 174.900 0.101 0.000 1.303 1542 G CA -1.076 44.074 45.100 0.083 0.000 0.966 1542 G HN 0.052 nan 8.290 nan 0.000 0.560 1543 K N -0.765 119.723 120.400 0.146 0.000 2.375 1543 K HA 0.765 5.007 4.320 -0.129 0.000 0.249 1543 K C -0.638 176.207 176.600 0.408 0.000 0.942 1543 K CA -0.840 55.594 56.287 0.244 0.000 0.806 1543 K CB 3.087 35.690 32.500 0.171 0.000 1.227 1543 K HN 0.630 nan 8.250 nan 0.000 0.430 1544 I N 2.606 123.443 120.570 0.445 0.000 2.509 1544 I HA 0.285 4.378 4.170 -0.129 0.000 0.293 1544 I C -1.538 174.711 176.117 0.220 0.000 1.020 1544 I CA -1.385 60.126 61.300 0.351 0.000 1.088 1544 I CB 1.345 39.485 38.000 0.235 0.000 1.267 1544 I HN 0.479 nan 8.210 nan 0.000 0.430 1545 L N 8.870 130.019 121.223 -0.124 0.000 2.257 1545 L HA 0.521 4.784 4.340 -0.129 0.000 0.290 1545 L C -1.124 175.656 176.870 -0.150 0.000 1.044 1545 L CA -0.071 54.442 54.840 -0.545 0.000 0.810 1545 L CB 1.190 42.574 42.059 -1.125 0.000 1.193 1545 L HN 0.357 nan 8.230 nan 0.000 0.425 1546 V N 4.143 124.049 119.914 -0.014 0.000 2.555 1546 V HA 0.666 4.708 4.120 -0.129 0.000 0.302 1546 V C -0.106 176.105 176.094 0.194 0.000 1.038 1546 V CA -0.466 61.933 62.300 0.164 0.000 0.887 1546 V CB 2.005 34.036 31.823 0.346 0.000 0.991 1546 V HN 0.897 nan 8.190 nan 0.000 0.434 1547 S N 5.489 121.282 115.700 0.156 0.000 2.537 1547 S HA 0.883 5.275 4.470 -0.129 0.000 0.301 1547 S C -0.983 173.712 174.600 0.159 0.000 1.092 1547 S CA -0.758 57.541 58.200 0.165 0.000 1.048 1547 S CB 1.547 64.793 63.200 0.077 0.000 1.053 1547 S HN 0.496 nan 8.310 nan 0.000 0.501 1548 L N 2.483 123.794 121.223 0.147 0.000 2.381 1548 L HA 0.693 4.956 4.340 -0.129 0.000 0.268 1548 L C -0.582 176.318 176.870 0.049 0.000 0.997 1548 L CA -0.617 54.248 54.840 0.042 0.000 0.818 1548 L CB 2.124 44.106 42.059 -0.129 0.000 1.310 1548 L HN 0.729 nan 8.230 nan 0.000 0.416 1549 M N 2.712 122.335 119.600 0.037 0.000 2.255 1549 M HA 0.331 4.734 4.480 -0.129 0.000 0.275 1549 M C -1.971 174.365 176.300 0.061 0.000 1.050 1549 M CA -0.539 54.791 55.300 0.050 0.000 0.978 1549 M CB 2.113 34.739 32.600 0.044 0.000 1.761 1549 M HN 0.543 nan 8.290 nan 0.000 0.479 1550 Y N 3.160 123.462 120.300 0.003 0.000 2.486 1550 Y HA 0.370 4.842 4.550 -0.130 0.000 0.348 1550 Y C -0.062 175.875 175.900 0.063 0.000 1.000 1550 Y CA 0.594 58.721 58.100 0.044 0.000 1.253 1550 Y CB 0.847 39.365 38.460 0.098 0.000 1.140 1550 Y HN 0.607 nan 8.280 nan 0.000 0.526 1551 S N 3.695 119.203 115.700 -0.320 0.000 2.438 1551 S HA 0.128 4.521 4.470 -0.129 0.000 0.293 1551 S C 0.994 175.508 174.600 -0.144 0.000 1.141 1551 S CA -0.101 58.015 58.200 -0.140 0.000 1.080 1551 S CB 0.593 63.741 63.200 -0.087 0.000 0.978 1551 S HN 0.865 nan 8.310 nan 0.000 0.479 1552 T N 1.398 115.977 114.554 0.042 0.000 3.088 1552 T HA 0.085 4.357 4.350 -0.129 0.000 0.259 1552 T C 1.917 176.638 174.700 0.034 0.000 1.122 1552 T CA 0.985 63.142 62.100 0.095 0.000 1.095 1552 T CB -0.373 68.564 68.868 0.115 0.000 0.930 1552 T HN 0.735 nan 8.240 nan 0.000 0.508 1553 Q N 1.103 120.900 119.800 -0.005 0.000 2.163 1553 Q HA 0.107 4.369 4.340 -0.129 0.000 0.198 1553 Q C 2.324 178.295 176.000 -0.048 0.000 0.954 1553 Q CA 0.879 56.667 55.803 -0.023 0.000 0.851 1553 Q CB -0.622 28.094 28.738 -0.037 0.000 0.928 1553 Q HN 0.607 nan 8.270 nan 0.000 0.459 1554 Q N -1.525 118.232 119.800 -0.071 0.000 2.339 1554 Q HA 0.211 4.474 4.340 -0.129 0.000 0.205 1554 Q C 1.113 177.138 176.000 0.042 0.000 0.925 1554 Q CA 0.923 56.648 55.803 -0.130 0.000 0.898 1554 Q CB 0.902 29.520 28.738 -0.200 0.000 1.013 1554 Q HN 0.949 nan 8.270 nan 0.000 0.504 1555 G N 0.400 109.240 108.800 0.067 0.000 2.171 1555 G HA2 -0.098 3.784 3.960 -0.129 0.000 0.238 1555 G HA3 -0.098 3.784 3.960 -0.129 0.000 0.238 1555 G C 0.292 175.283 174.900 0.151 0.000 1.039 1555 G CA 0.420 45.606 45.100 0.143 0.000 0.759 1555 G HN 0.703 nan 8.290 nan 0.000 0.501 1556 G N -1.660 107.029 108.800 -0.186 0.000 2.335 1556 G HA2 0.572 4.455 3.960 -0.129 0.000 0.291 1556 G HA3 0.572 4.455 3.960 -0.129 0.000 0.291 1556 G C -1.125 173.469 174.900 -0.510 0.000 1.261 1556 G CA -0.107 44.752 45.100 -0.400 0.000 0.871 1556 G HN 1.369 nan 8.290 nan 0.000 0.491 1557 L N 0.769 121.825 121.223 -0.278 0.000 2.305 1557 L HA 0.728 4.990 4.340 -0.129 0.000 0.281 1557 L C -0.129 176.757 176.870 0.027 0.000 1.085 1557 L CA -0.502 54.305 54.840 -0.056 0.000 0.813 1557 L CB 0.660 42.772 42.059 0.087 0.000 1.157 1557 L HN 0.384 nan 8.230 nan 0.000 0.436 1558 I N 6.162 126.789 120.570 0.095 0.000 2.330 1558 I HA 0.295 4.388 4.170 -0.129 0.000 0.289 1558 I C -0.780 175.416 176.117 0.131 0.000 1.001 1558 I CA -0.785 60.603 61.300 0.147 0.000 1.193 1558 I CB 1.483 39.551 38.000 0.113 0.000 1.345 1558 I HN 0.258 nan 8.210 nan 0.000 0.461 1559 V N 5.432 125.452 119.914 0.176 0.000 2.370 1559 V HA 0.513 4.555 4.120 -0.129 0.000 0.279 1559 V C 0.668 176.874 176.094 0.186 0.000 1.029 1559 V CA -0.512 61.914 62.300 0.211 0.000 0.870 1559 V CB 1.400 33.412 31.823 0.315 0.000 0.984 1559 V HN 0.880 nan 8.190 nan 0.000 0.451 1560 G N 5.335 114.218 108.800 0.138 0.000 2.335 1560 G HA2 0.616 4.498 3.960 -0.129 0.000 0.314 1560 G HA3 0.616 4.498 3.960 -0.129 0.000 0.314 1560 G C -0.607 174.372 174.900 0.131 0.000 1.129 1560 G CA -0.443 44.712 45.100 0.091 0.000 0.912 1560 G HN 0.483 nan 8.290 nan 0.000 0.443 1561 I N 4.421 125.083 120.570 0.153 0.000 2.307 1561 I HA 0.270 4.362 4.170 -0.129 0.000 0.287 1561 I C 0.840 177.056 176.117 0.165 0.000 1.054 1561 I CA -0.474 60.920 61.300 0.157 0.000 1.218 1561 I CB 0.851 38.940 38.000 0.148 0.000 1.398 1561 I HN 0.480 nan 8.210 nan 0.000 0.475 1562 I N 5.834 126.472 120.570 0.114 0.000 2.364 1562 I HA 0.046 4.139 4.170 -0.129 0.000 0.241 1562 I C 0.958 177.169 176.117 0.156 0.000 1.082 1562 I CA 0.602 61.955 61.300 0.088 0.000 1.401 1562 I CB 0.198 38.183 38.000 -0.025 0.000 1.126 1562 I HN 0.572 nan 8.210 nan 0.000 0.429 1563 R N -0.988 119.589 120.500 0.128 0.000 2.728 1563 R HA 0.599 4.862 4.340 -0.129 0.000 0.274 1563 R C -1.853 174.596 176.300 0.247 0.000 1.030 1563 R CA -0.860 55.357 56.100 0.195 0.000 0.876 1563 R CB 1.424 31.786 30.300 0.104 0.000 1.259 1563 R HN -0.031 nan 8.270 nan 0.000 0.468 1564 C N 0.440 119.903 119.300 0.272 0.000 2.719 1564 C HA 0.882 5.265 4.460 -0.129 0.000 0.327 1564 C C -0.684 174.423 174.990 0.194 0.000 1.238 1564 C CA -0.648 58.550 59.018 0.299 0.000 1.727 1564 C CB 1.882 29.796 27.740 0.290 0.000 2.256 1564 C HN 0.554 nan 8.230 nan 0.000 0.489 1565 V N 1.955 121.950 119.914 0.136 0.000 2.851 1565 V HA 0.521 4.563 4.120 -0.129 0.000 0.307 1565 V C -0.795 175.185 176.094 -0.190 0.000 1.129 1565 V CA -0.204 62.003 62.300 -0.155 0.000 0.932 1565 V CB 1.499 33.170 31.823 -0.253 0.000 1.024 1565 V HN 1.038 nan 8.190 nan 0.000 0.426 1566 H N 2.939 122.024 119.070 0.025 0.000 2.826 1566 H HA -0.132 4.346 4.556 -0.129 0.000 0.306 1566 H C 0.005 175.338 175.328 0.008 0.000 1.235 1566 H CA 0.552 56.599 56.048 -0.001 0.000 1.150 1566 H CB -1.316 28.425 29.762 -0.036 0.000 1.409 1566 H HN 0.405 nan 8.280 nan 0.000 0.420 1567 L N 0.017 121.299 121.223 0.097 0.000 2.483 1567 L HA 0.278 4.540 4.340 -0.129 0.000 0.275 1567 L C 1.391 178.288 176.870 0.044 0.000 1.220 1567 L CA 0.321 55.202 54.840 0.068 0.000 0.833 1567 L CB 0.452 42.557 42.059 0.077 0.000 1.102 1567 L HN 0.433 nan 8.230 nan 0.000 0.490 1568 A N 2.480 125.303 122.820 0.005 0.000 2.440 1568 A HA 0.512 4.754 4.320 -0.129 0.000 0.251 1568 A C 0.294 177.880 177.584 0.003 0.000 1.089 1568 A CA -0.259 51.773 52.037 -0.008 0.000 0.779 1568 A CB 0.379 19.358 19.000 -0.036 0.000 1.022 1568 A HN 0.796 nan 8.150 nan 0.000 0.492 1569 A N 3.155 125.971 122.820 -0.006 0.000 2.454 1569 A HA 0.535 4.778 4.320 -0.129 0.000 0.260 1569 A C 0.575 178.169 177.584 0.017 0.000 1.106 1569 A CA -0.053 51.984 52.037 0.001 0.000 0.780 1569 A CB -0.077 18.887 19.000 -0.059 0.000 1.044 1569 A HN 0.798 nan 8.150 nan 0.000 0.498 1570 M N 1.477 121.109 119.600 0.053 0.000 2.414 1570 M HA 0.208 4.611 4.480 -0.129 0.000 0.357 1570 M C -0.968 175.379 176.300 0.077 0.000 1.059 1570 M CA -0.006 55.329 55.300 0.059 0.000 0.959 1570 M CB -0.109 32.532 32.600 0.068 0.000 1.522 1570 M HN 0.582 nan 8.290 nan 0.000 0.551 1571 D N -0.341 120.107 120.400 0.081 0.000 2.419 1571 D HA 0.532 5.094 4.640 -0.129 0.000 0.234 1571 D C 0.656 176.990 176.300 0.058 0.000 1.014 1571 D CA -0.225 53.827 54.000 0.086 0.000 0.919 1571 D CB 1.966 42.843 40.800 0.128 0.000 1.366 1571 D HN 0.030 nan 8.370 nan 0.000 0.490 1572 A N 1.270 124.117 122.820 0.045 0.000 2.119 1572 A HA -0.156 4.087 4.320 -0.129 0.000 0.217 1572 A C 1.354 178.957 177.584 0.033 0.000 1.153 1572 A CA 0.982 53.032 52.037 0.023 0.000 0.692 1572 A CB -0.559 18.444 19.000 0.005 0.000 0.799 1572 A HN 0.570 nan 8.150 nan 0.000 0.458 1573 N N -0.735 118.012 118.700 0.078 0.000 2.521 1573 N HA 0.180 4.842 4.740 -0.129 0.000 0.188 1573 N C 1.017 176.562 175.510 0.059 0.000 1.146 1573 N CA 1.152 54.275 53.050 0.121 0.000 0.893 1573 N CB -0.503 38.115 38.487 0.218 0.000 0.975 1573 N HN 0.742 nan 8.380 nan 0.000 0.451 1574 G N -1.719 107.052 108.800 -0.049 0.000 2.157 1574 G HA2 -0.273 3.609 3.960 -0.129 0.000 0.248 1574 G HA3 -0.273 3.609 3.960 -0.129 0.000 0.248 1574 G C -0.433 174.197 174.900 -0.451 0.000 0.979 1574 G CA 0.436 45.382 45.100 -0.256 0.000 0.650 1574 G HN 0.421 nan 8.290 nan 0.000 0.529 1575 Y N 0.081 120.404 120.300 0.037 0.000 2.772 1575 Y HA 0.808 5.280 4.550 -0.131 0.000 0.324 1575 Y C 0.820 176.757 175.900 0.062 0.000 1.169 1575 Y CA -0.406 57.722 58.100 0.047 0.000 1.198 1575 Y CB 1.652 40.142 38.460 0.049 0.000 1.402 1575 Y HN 0.162 nan 8.280 nan 0.000 0.577 1576 S N -0.574 115.297 115.700 0.286 0.000 2.651 1576 S HA 0.372 4.764 4.470 -0.129 0.000 0.279 1576 S C -1.934 172.802 174.600 0.226 0.000 1.148 1576 S CA -0.996 57.334 58.200 0.216 0.000 0.837 1576 S CB 1.566 64.867 63.200 0.169 0.000 1.138 1576 S HN 0.491 nan 8.310 nan 0.000 0.478 1577 D N 2.776 123.329 120.400 0.255 0.000 2.517 1577 D HA 0.269 4.832 4.640 -0.129 0.000 0.301 1577 D C -2.653 173.879 176.300 0.387 0.000 1.202 1577 D CA -1.121 53.051 54.000 0.287 0.000 0.910 1577 D CB 1.002 42.001 40.800 0.331 0.000 1.021 1577 D HN 0.184 nan 8.370 nan 0.000 0.499 1578 P HA 0.279 nan 4.420 nan 0.000 0.278 1578 P C -0.592 177.091 177.300 0.639 0.000 1.238 1578 P CA -0.396 62.954 63.100 0.416 0.000 0.794 1578 P CB 0.656 32.566 31.700 0.350 0.000 0.955 1579 F N 0.180 120.361 119.950 0.386 0.000 2.643 1579 F HA 0.718 5.138 4.527 -0.178 0.000 0.314 1579 F C -1.762 174.132 175.800 0.157 0.000 1.096 1579 F CA -1.549 56.613 58.000 0.270 0.000 0.953 1579 F CB 0.877 39.991 39.000 0.190 0.000 1.345 1579 F HN 0.017 nan 8.300 nan 0.000 0.468 1580 V N 1.702 121.621 119.914 0.008 0.000 2.540 1580 V HA 0.598 4.641 4.120 -0.129 0.000 0.302 1580 V C -0.679 175.447 176.094 0.054 0.000 1.035 1580 V CA -0.902 61.356 62.300 -0.070 0.000 0.873 1580 V CB 1.658 33.326 31.823 -0.258 0.000 0.992 1580 V HN 0.760 nan 8.190 nan 0.000 0.428 1581 K N 5.119 125.593 120.400 0.124 0.000 2.164 1581 K HA 0.742 4.984 4.320 -0.129 0.000 0.258 1581 K C -0.732 175.932 176.600 0.105 0.000 0.951 1581 K CA -0.560 55.798 56.287 0.118 0.000 0.844 1581 K CB 2.016 34.615 32.500 0.165 0.000 1.099 1581 K HN 0.610 nan 8.250 nan 0.000 0.435 1582 L N 1.810 123.071 121.223 0.063 0.000 2.322 1582 L HA 0.598 4.860 4.340 -0.129 0.000 0.281 1582 L C -0.941 176.107 176.870 0.296 0.000 1.014 1582 L CA -0.791 54.142 54.840 0.154 0.000 0.815 1582 L CB 1.391 43.519 42.059 0.115 0.000 1.247 1582 L HN 0.748 nan 8.230 nan 0.000 0.421 1583 W N 5.711 127.042 121.300 0.052 0.000 2.687 1583 W HA 0.452 5.069 4.660 -0.070 0.000 0.328 1583 W C -1.878 174.591 176.519 -0.083 0.000 1.012 1583 W CA -1.303 56.046 57.345 0.007 0.000 1.262 1583 W CB 1.382 30.837 29.460 -0.008 0.000 1.331 1583 W HN 0.203 nan 8.180 nan 0.000 0.433 1584 L N 7.712 128.896 121.223 -0.065 0.000 2.305 1584 L HA 0.541 4.804 4.340 -0.129 0.000 0.281 1584 L C -0.084 176.515 176.870 -0.452 0.000 1.085 1584 L CA 0.257 54.838 54.840 -0.432 0.000 0.813 1584 L CB 0.365 41.905 42.059 -0.865 0.000 1.157 1584 L HN 0.493 nan 8.230 nan 0.000 0.436 1585 K N 4.805 124.873 120.400 -0.553 0.000 2.522 1585 K HA 0.725 4.968 4.320 -0.129 0.000 0.275 1585 K C -3.105 173.275 176.600 -0.366 0.000 1.006 1585 K CA -1.817 54.152 56.287 -0.530 0.000 0.890 1585 K CB 1.776 33.650 32.500 -1.043 0.000 1.475 1585 K HN 0.225 nan 8.250 nan 0.000 0.441 1586 P HA 0.160 nan 4.420 nan 0.000 0.284 1586 P C -0.728 176.522 177.300 -0.084 0.000 1.292 1586 P CA 0.103 63.099 63.100 -0.172 0.000 0.800 1586 P CB 0.183 31.811 31.700 -0.121 0.000 1.188 1587 D N -1.642 118.751 120.400 -0.012 0.000 2.800 1587 D HA -0.114 4.448 4.640 -0.129 0.000 0.232 1587 D C 0.436 176.747 176.300 0.018 0.000 1.137 1587 D CA 0.577 54.584 54.000 0.011 0.000 0.718 1587 D CB -1.086 39.709 40.800 -0.009 0.000 1.084 1587 D HN 0.126 nan 8.370 nan 0.000 0.432 1588 M N -0.822 118.804 119.600 0.042 0.000 2.428 1588 M HA 0.306 4.708 4.480 -0.129 0.000 0.239 1588 M C 1.838 178.184 176.300 0.076 0.000 1.121 1588 M CA 1.054 56.385 55.300 0.051 0.000 1.019 1588 M CB -0.542 32.083 32.600 0.041 0.000 1.485 1588 M HN 0.363 nan 8.290 nan 0.000 0.484 1589 G N 1.411 110.258 108.800 0.079 0.000 2.566 1589 G HA2 -0.418 3.465 3.960 -0.129 0.000 0.280 1589 G HA3 -0.418 3.465 3.960 -0.129 0.000 0.280 1589 G C 0.665 175.595 174.900 0.050 0.000 1.225 1589 G CA 0.848 45.983 45.100 0.059 0.000 0.966 1589 G HN 0.467 nan 8.290 nan 0.000 0.560 1590 K N -0.023 120.392 120.400 0.026 0.000 2.551 1590 K HA 0.610 4.852 4.320 -0.129 0.000 0.192 1590 K C 2.182 178.784 176.600 0.003 0.000 1.027 1590 K CA 2.154 58.442 56.287 0.000 0.000 1.059 1590 K CB -0.707 nan 32.500 nan 0.000 0.831 1590 K HN 1.799 nan 8.250 nan 0.000 0.508 1591 K N -0.405 120.020 120.400 0.043 0.000 2.358 1591 K HA 0.620 4.862 4.320 -0.129 0.000 0.197 1591 K C 2.234 178.925 176.600 0.151 0.000 1.025 1591 K CA 0.840 57.169 56.287 0.070 0.000 1.104 1591 K CB -0.234 32.335 32.500 0.114 0.000 0.855 1591 K HN 0.537 nan 8.250 nan 0.000 0.531 1592 A N 0.890 123.795 122.820 0.141 0.000 2.014 1592 A HA 0.113 4.356 4.320 -0.129 0.000 0.218 1592 A C 1.052 178.819 177.584 0.304 0.000 1.163 1592 A CA 1.008 53.203 52.037 0.264 0.000 0.652 1592 A CB 0.089 19.287 19.000 0.329 0.000 0.808 1592 A HN 0.438 nan 8.150 nan 0.000 0.449 1593 K N 0.088 120.492 120.400 0.007 0.000 2.427 1593 K HA 0.535 4.777 4.320 -0.129 0.000 0.252 1593 K C -1.398 174.992 176.600 -0.350 0.000 0.931 1593 K CA -0.616 55.632 56.287 -0.065 0.000 0.793 1593 K CB 1.659 34.076 32.500 -0.137 0.000 1.211 1593 K HN 0.383 nan 8.250 nan 0.000 0.426 1594 H N 1.343 120.370 119.070 -0.073 0.000 2.834 1594 H HA 0.461 4.941 4.556 -0.127 0.000 0.369 1594 H C -0.764 174.372 175.328 -0.320 0.000 1.174 1594 H CA -0.878 55.000 56.048 -0.282 0.000 1.165 1594 H CB 2.528 31.880 29.762 -0.683 0.000 1.820 1594 H HN 0.577 nan 8.280 nan 0.000 0.558 1595 K N -0.398 119.906 120.400 -0.160 0.000 2.527 1595 K HA 0.357 4.600 4.320 -0.129 0.000 0.260 1595 K C -0.525 176.101 176.600 0.044 0.000 0.937 1595 K CA -0.794 55.453 56.287 -0.066 0.000 0.826 1595 K CB 2.105 34.650 32.500 0.075 0.000 1.359 1595 K HN 0.620 nan 8.250 nan 0.000 0.434 1596 T N -0.554 114.070 114.554 0.116 0.000 2.788 1596 T HA 0.137 4.409 4.350 -0.129 0.000 0.280 1596 T C 0.362 175.187 174.700 0.209 0.000 0.984 1596 T CA -0.634 61.611 62.100 0.241 0.000 0.972 1596 T CB 0.746 69.597 68.868 -0.027 0.000 1.039 1596 T HN 0.523 nan 8.240 nan 0.000 0.530 1597 Q N 0.073 120.019 119.800 0.244 0.000 2.524 1597 Q HA 0.282 4.544 4.340 -0.129 0.000 0.246 1597 Q C -0.137 176.008 176.000 0.241 0.000 1.063 1597 Q CA 0.148 56.053 55.803 0.170 0.000 0.945 1597 Q CB 0.372 29.210 28.738 0.166 0.000 1.292 1597 Q HN 0.645 nan 8.270 nan 0.000 0.518 1598 I N 2.114 122.723 120.570 0.065 0.000 2.315 1598 I HA 0.120 4.213 4.170 -0.129 0.000 0.291 1598 I C 0.285 176.473 176.117 0.119 0.000 1.006 1598 I CA -0.542 60.825 61.300 0.112 0.000 1.265 1598 I CB 0.758 38.622 38.000 -0.226 0.000 1.387 1598 I HN 0.062 nan 8.210 nan 0.000 0.475 1599 K N 6.236 126.753 120.400 0.196 0.000 2.144 1599 K HA 0.435 4.678 4.320 -0.129 0.000 0.270 1599 K C -0.447 176.206 176.600 0.089 0.000 1.005 1599 K CA -0.776 55.551 56.287 0.066 0.000 0.932 1599 K CB 1.019 33.480 32.500 -0.066 0.000 1.021 1599 K HN 0.295 nan 8.250 nan 0.000 0.462 1600 K N 1.752 122.176 120.400 0.040 0.000 2.235 1600 K HA 0.159 4.402 4.320 -0.129 0.000 0.266 1600 K C -0.337 176.263 176.600 -0.001 0.000 0.980 1600 K CA -0.643 55.672 56.287 0.048 0.000 0.849 1600 K CB 1.308 33.822 32.500 0.023 0.000 1.098 1600 K HN 0.544 nan 8.250 nan 0.000 0.445 1601 K N 0.671 121.083 120.400 0.019 0.000 3.585 1601 K HA -0.192 4.050 4.320 -0.129 0.000 0.275 1601 K C -1.217 175.303 176.600 -0.133 0.000 1.026 1601 K CA 0.863 57.077 56.287 -0.122 0.000 0.800 1601 K CB -0.914 31.420 32.500 -0.275 0.000 1.401 1601 K HN 0.800 nan 8.250 nan 0.000 0.453 1602 T N 0.456 115.068 114.554 0.096 0.000 3.225 1602 T HA 0.418 4.691 4.350 -0.129 0.000 0.356 1602 T C 0.040 174.847 174.700 0.179 0.000 1.460 1602 T CA -0.852 61.330 62.100 0.136 0.000 1.126 1602 T CB 0.846 69.726 68.868 0.020 0.000 1.321 1602 T HN 0.181 nan 8.240 nan 0.000 0.478 1603 L N 3.212 124.547 121.223 0.187 0.000 2.693 1603 L HA 0.446 4.709 4.340 -0.129 0.000 0.235 1603 L C 0.401 177.314 176.870 0.072 0.000 1.127 1603 L CA 0.071 54.987 54.840 0.128 0.000 0.914 1603 L CB 0.016 42.142 42.059 0.111 0.000 1.193 1603 L HN 0.512 nan 8.230 nan 0.000 0.502 1604 N N 0.242 118.969 118.700 0.046 0.000 2.672 1604 N HA 0.169 4.831 4.740 -0.129 0.000 0.295 1604 N C -2.616 172.876 175.510 -0.030 0.000 1.924 1604 N CA -0.848 52.204 53.050 0.003 0.000 0.851 1604 N CB 0.925 39.399 38.487 -0.022 0.000 1.281 1604 N HN -0.019 nan 8.380 nan 0.000 0.494 1605 P HA 0.069 nan 4.420 nan 0.000 0.275 1605 P C -0.448 176.664 177.300 -0.314 0.000 1.227 1605 P CA 0.164 63.091 63.100 -0.289 0.000 0.781 1605 P CB 1.222 32.587 31.700 -0.558 0.000 0.906 1606 E N 1.994 122.009 120.200 -0.309 0.000 2.081 1606 E HA 0.243 4.515 4.350 -0.129 0.000 0.276 1606 E C 0.010 176.470 176.600 -0.234 0.000 0.950 1606 E CA -0.300 55.995 56.400 -0.175 0.000 0.776 1606 E CB 0.037 29.692 29.700 -0.075 0.000 1.094 1606 E HN 0.378 nan 8.360 nan 0.000 0.402 1607 F N 1.476 121.460 119.950 0.057 0.000 2.383 1607 F HA 0.236 4.688 4.527 -0.125 0.000 0.287 1607 F C 1.379 177.194 175.800 0.025 0.000 1.069 1607 F CA 0.097 58.135 58.000 0.062 0.000 1.402 1607 F CB -0.129 38.936 39.000 0.108 0.000 1.116 1607 F HN 0.491 nan 8.300 nan 0.000 0.549 1608 N N 1.065 119.885 118.700 0.201 0.000 2.716 1608 N HA -0.209 4.454 4.740 -0.129 0.000 0.250 1608 N C -0.933 174.599 175.510 0.037 0.000 1.033 1608 N CA 0.289 53.390 53.050 0.084 0.000 0.727 1608 N CB -1.216 37.293 38.487 0.037 0.000 0.950 1608 N HN 0.472 nan 8.380 nan 0.000 0.541 1609 E N 0.618 120.838 120.200 0.033 0.000 2.207 1609 E HA 0.388 4.660 4.350 -0.129 0.000 0.270 1609 E C -0.399 176.005 176.600 -0.326 0.000 0.927 1609 E CA -0.564 55.737 56.400 -0.163 0.000 0.799 1609 E CB 1.609 31.221 29.700 -0.147 0.000 1.172 1609 E HN 0.187 nan 8.360 nan 0.000 0.404 1610 E N 1.658 121.534 120.200 -0.540 0.000 2.288 1610 E HA 0.472 4.745 4.350 -0.129 0.000 0.268 1610 E C -1.194 174.898 176.600 -0.846 0.000 0.885 1610 E CA -0.638 55.472 56.400 -0.483 0.000 0.767 1610 E CB 1.666 31.239 29.700 -0.212 0.000 1.220 1610 E HN 0.231 nan 8.360 nan 0.000 0.427 1611 F N 1.109 120.966 119.950 -0.156 0.000 2.577 1611 F HA 0.507 4.965 4.527 -0.115 0.000 0.318 1611 F C -0.630 175.018 175.800 -0.253 0.000 1.065 1611 F CA -0.996 56.773 58.000 -0.386 0.000 0.929 1611 F CB 1.366 39.978 39.000 -0.647 0.000 1.237 1611 F HN 0.356 nan 8.300 nan 0.000 0.468 1612 F N 2.196 121.949 119.950 -0.330 0.000 2.507 1612 F HA 0.602 5.051 4.527 -0.130 0.000 0.325 1612 F C -1.765 173.917 175.800 -0.197 0.000 1.116 1612 F CA -1.416 56.477 58.000 -0.179 0.000 0.930 1612 F CB 0.957 39.892 39.000 -0.107 0.000 1.146 1612 F HN 0.296 nan 8.300 nan 0.000 0.447 1613 Y N 3.915 123.803 120.300 -0.686 0.000 2.345 1613 Y HA 0.218 4.686 4.550 -0.136 0.000 0.331 1613 Y C -0.308 175.007 175.900 -0.975 0.000 0.959 1613 Y CA -1.245 56.531 58.100 -0.540 0.000 1.204 1613 Y CB 0.951 39.308 38.460 -0.171 0.000 1.135 1613 Y HN 0.485 nan 8.280 nan 0.000 0.477 1614 D N 5.031 125.090 120.400 -0.568 0.000 2.367 1614 D HA 0.245 4.807 4.640 -0.129 0.000 0.255 1614 D C -0.759 175.523 176.300 -0.030 0.000 1.300 1614 D CA 0.662 54.522 54.000 -0.233 0.000 0.959 1614 D CB -0.136 40.719 40.800 0.091 0.000 1.064 1614 D HN 0.587 nan 8.370 nan 0.000 0.509 1615 I N 1.842 122.421 120.570 0.015 0.000 2.842 1615 I HA 0.265 4.357 4.170 -0.129 0.000 0.297 1615 I C -0.871 175.380 176.117 0.223 0.000 1.380 1615 I CA -0.983 60.376 61.300 0.098 0.000 1.018 1615 I CB 1.449 39.492 38.000 0.071 0.000 1.311 1615 I HN 0.107 nan 8.210 nan 0.000 0.439 1616 K N 5.167 125.663 120.400 0.161 0.000 2.258 1616 K HA 0.145 4.388 4.320 -0.129 0.000 0.264 1616 K C 0.927 177.547 176.600 0.034 0.000 1.007 1616 K CA -0.495 55.891 56.287 0.166 0.000 0.941 1616 K CB 0.470 33.020 32.500 0.083 0.000 0.966 1616 K HN 0.607 nan 8.250 nan 0.000 0.480 1617 H N 1.994 120.869 119.070 -0.326 0.000 2.422 1617 H HA -0.178 4.300 4.556 -0.129 0.000 0.298 1617 H C 1.952 177.095 175.328 -0.309 0.000 1.098 1617 H CA 2.338 57.971 56.048 -0.693 0.000 1.315 1617 H CB 0.190 29.431 29.762 -0.869 0.000 1.382 1617 H HN 0.871 nan 8.280 nan 0.000 0.523 1618 S N 0.441 116.077 115.700 -0.107 0.000 2.406 1618 S HA -0.106 4.286 4.470 -0.129 0.000 0.228 1618 S C 1.934 176.475 174.600 -0.099 0.000 1.020 1618 S CA 1.290 59.444 58.200 -0.077 0.000 0.965 1618 S CB 0.075 63.270 63.200 -0.007 0.000 0.798 1618 S HN 0.389 nan 8.310 nan 0.000 0.488 1619 D N 0.716 121.070 120.400 -0.076 0.000 2.249 1619 D HA 0.039 4.601 4.640 -0.129 0.000 0.205 1619 D C 1.821 178.080 176.300 -0.069 0.000 0.962 1619 D CA 0.064 54.033 54.000 -0.052 0.000 0.860 1619 D CB -0.163 40.627 40.800 -0.017 0.000 0.955 1619 D HN 0.392 nan 8.370 nan 0.000 0.505 1620 L N 1.014 122.170 121.223 -0.113 0.000 2.081 1620 L HA -0.214 4.048 4.340 -0.129 0.000 0.212 1620 L C 2.089 178.924 176.870 -0.058 0.000 1.080 1620 L CA 1.255 56.034 54.840 -0.102 0.000 0.754 1620 L CB -0.134 41.790 42.059 -0.225 0.000 0.893 1620 L HN -0.036 nan 8.230 nan 0.000 0.433 1621 A N -0.359 122.373 122.820 -0.147 0.000 2.119 1621 A HA -0.115 4.128 4.320 -0.129 0.000 0.217 1621 A C 2.159 179.751 177.584 0.014 0.000 1.153 1621 A CA 1.512 53.514 52.037 -0.059 0.000 0.692 1621 A CB -0.539 18.380 19.000 -0.135 0.000 0.799 1621 A HN 0.410 nan 8.150 nan 0.000 0.458 1622 K N 0.385 120.772 120.400 -0.020 0.000 2.469 1622 K HA 0.255 4.498 4.320 -0.129 0.000 0.201 1622 K C 0.406 176.966 176.600 -0.068 0.000 1.028 1622 K CA 0.128 56.391 56.287 -0.040 0.000 1.170 1622 K CB -0.219 32.255 32.500 -0.043 0.000 0.874 1622 K HN 0.486 nan 8.250 nan 0.000 0.507 1623 K N -0.447 119.927 120.400 -0.044 0.000 2.400 1623 K HA 0.638 4.881 4.320 -0.129 0.000 0.246 1623 K C -0.935 175.500 176.600 -0.275 0.000 0.995 1623 K CA -0.839 55.370 56.287 -0.130 0.000 0.840 1623 K CB 2.129 34.575 32.500 -0.090 0.000 1.293 1623 K HN 0.093 nan 8.250 nan 0.000 0.445 1624 S N 0.916 116.353 115.700 -0.438 0.000 2.526 1624 S HA 0.433 4.825 4.470 -0.129 0.000 0.293 1624 S C -1.295 172.941 174.600 -0.607 0.000 1.092 1624 S CA -0.740 57.044 58.200 -0.693 0.000 0.980 1624 S CB 1.412 64.264 63.200 -0.580 0.000 1.048 1624 S HN 0.430 nan 8.310 nan 0.000 0.483 1625 L N 3.305 124.123 121.223 -0.675 0.000 2.262 1625 L HA 0.514 4.777 4.340 -0.129 0.000 0.288 1625 L C -0.833 175.872 176.870 -0.275 0.000 1.035 1625 L CA -0.231 54.391 54.840 -0.364 0.000 0.820 1625 L CB 0.819 42.787 42.059 -0.151 0.000 1.204 1625 L HN 0.540 nan 8.230 nan 0.000 0.424 1626 D N 6.113 126.400 120.400 -0.188 0.000 2.317 1626 D HA 0.304 4.867 4.640 -0.129 0.000 0.234 1626 D C -0.737 175.602 176.300 0.065 0.000 1.112 1626 D CA -0.076 53.880 54.000 -0.073 0.000 0.840 1626 D CB 0.648 41.409 40.800 -0.065 0.000 1.078 1626 D HN 0.499 nan 8.370 nan 0.000 0.486 1627 I N 2.812 123.410 120.570 0.047 0.000 2.378 1627 I HA 0.256 4.348 4.170 -0.129 0.000 0.291 1627 I C 0.010 176.189 176.117 0.103 0.000 0.992 1627 I CA -0.619 60.731 61.300 0.083 0.000 1.154 1627 I CB 1.716 39.747 38.000 0.051 0.000 1.315 1627 I HN 0.308 nan 8.210 nan 0.000 0.448 1628 S N 5.112 120.906 115.700 0.157 0.000 2.536 1628 S HA 0.779 5.172 4.470 -0.129 0.000 0.287 1628 S C -0.833 173.781 174.600 0.024 0.000 1.101 1628 S CA -0.787 57.490 58.200 0.128 0.000 0.950 1628 S CB 2.077 65.505 63.200 0.381 0.000 1.056 1628 S HN 0.239 nan 8.310 nan 0.000 0.481 1629 V N 1.960 121.707 119.914 -0.277 0.000 2.483 1629 V HA 0.631 4.674 4.120 -0.129 0.000 0.295 1629 V C -1.154 174.608 176.094 -0.553 0.000 1.035 1629 V CA -0.461 61.682 62.300 -0.262 0.000 0.896 1629 V CB 0.833 32.553 31.823 -0.172 0.000 0.986 1629 V HN 0.970 nan 8.190 nan 0.000 0.447 1630 W N 1.376 122.430 121.300 -0.409 0.000 2.936 1630 W HA 0.526 5.198 4.660 0.020 0.000 0.338 1630 W C -0.682 175.735 176.519 -0.170 0.000 1.121 1630 W CA -0.745 56.372 57.345 -0.381 0.000 1.209 1630 W CB 1.388 30.423 29.460 -0.708 0.000 1.420 1630 W HN 0.595 nan 8.180 nan 0.000 0.516 1631 D N 1.268 121.824 120.400 0.260 0.000 2.359 1631 D HA 0.112 4.675 4.640 -0.129 0.000 0.230 1631 D C -0.993 175.588 176.300 0.469 0.000 1.118 1631 D CA -0.540 53.654 54.000 0.323 0.000 0.844 1631 D CB 0.387 41.314 40.800 0.210 0.000 1.059 1631 D HN 0.264 nan 8.370 nan 0.000 0.493 1632 Y N 3.649 124.226 120.300 0.462 0.000 2.544 1632 Y HA 0.252 4.706 4.550 -0.161 0.000 0.330 1632 Y C -0.565 175.481 175.900 0.244 0.000 1.136 1632 Y CA 0.466 58.813 58.100 0.411 0.000 1.417 1632 Y CB 0.497 39.150 38.460 0.322 0.000 1.229 1632 Y HN 0.381 nan 8.280 nan 0.000 0.532 1633 D N 5.648 125.864 120.400 -0.306 0.000 2.671 1633 D HA 0.249 4.811 4.640 -0.129 0.000 0.232 1633 D C 0.527 176.571 176.300 -0.426 0.000 1.114 1633 D CA -0.252 53.617 54.000 -0.219 0.000 0.858 1633 D CB 1.700 42.483 40.800 -0.028 0.000 1.544 1633 D HN 0.657 nan 8.370 nan 0.000 0.471 1634 I N -2.397 118.047 120.570 -0.210 0.000 4.181 1634 I HA 0.386 4.478 4.170 -0.129 0.000 0.331 1634 I C 1.237 177.318 176.117 -0.061 0.000 1.312 1634 I CA -0.135 61.064 61.300 -0.168 0.000 1.146 1634 I CB 0.748 38.722 38.000 -0.045 0.000 1.074 1634 I HN 0.332 nan 8.210 nan 0.000 0.402 1635 G N 1.331 110.126 108.800 -0.008 0.000 3.453 1635 G HA2 0.352 4.234 3.960 -0.129 0.000 0.263 1635 G HA3 0.352 4.234 3.960 -0.129 0.000 0.263 1635 G C 0.022 174.947 174.900 0.042 0.000 1.060 1635 G CA -0.131 44.993 45.100 0.039 0.000 0.793 1635 G HN 0.243 nan 8.290 nan 0.000 0.532 1636 K N 0.135 120.542 120.400 0.012 0.000 2.615 1636 K HA 0.405 4.648 4.320 -0.129 0.000 0.291 1636 K C -0.514 176.084 176.600 -0.003 0.000 1.017 1636 K CA -0.589 55.712 56.287 0.023 0.000 0.882 1636 K CB 1.263 33.829 32.500 0.111 0.000 1.522 1636 K HN 0.099 nan 8.250 nan 0.000 0.412 1637 S N 1.351 117.062 115.700 0.019 0.000 2.585 1637 S HA 0.255 4.647 4.470 -0.129 0.000 0.273 1637 S C 0.099 174.749 174.600 0.084 0.000 1.339 1637 S CA -0.691 57.526 58.200 0.028 0.000 1.028 1637 S CB 0.428 63.654 63.200 0.042 0.000 0.906 1637 S HN 0.542 nan 8.310 nan 0.000 0.528 1638 N N 2.104 120.870 118.700 0.110 0.000 2.374 1638 N HA 0.086 4.748 4.740 -0.129 0.000 0.241 1638 N C -0.724 175.011 175.510 0.376 0.000 1.262 1638 N CA 0.347 53.546 53.050 0.248 0.000 0.880 1638 N CB -0.015 38.683 38.487 0.353 0.000 1.105 1638 N HN 0.650 nan 8.380 nan 0.000 0.438 1639 D N 0.703 121.324 120.400 0.369 0.000 2.198 1639 D HA 0.053 4.615 4.640 -0.129 0.000 0.245 1639 D C -0.312 176.152 176.300 0.274 0.000 1.079 1639 D CA -0.237 53.939 54.000 0.294 0.000 0.854 1639 D CB 0.618 41.522 40.800 0.174 0.000 1.148 1639 D HN 0.344 nan 8.370 nan 0.000 0.456 1640 Y N 2.712 122.979 120.300 -0.055 0.000 2.496 1640 Y HA 0.103 4.570 4.550 -0.138 0.000 0.334 1640 Y C 0.864 176.545 175.900 -0.365 0.000 1.080 1640 Y CA 0.202 57.949 58.100 -0.587 0.000 1.355 1640 Y CB 0.299 38.379 38.460 -0.633 0.000 1.193 1640 Y HN 0.400 nan 8.280 nan 0.000 0.523 1641 I N 3.912 123.949 120.570 -0.888 0.000 2.556 1641 I HA 0.271 4.363 4.170 -0.129 0.000 0.251 1641 I C 1.180 176.752 176.117 -0.909 0.000 1.105 1641 I CA 0.878 61.794 61.300 -0.640 0.000 1.436 1641 I CB 0.009 37.795 38.000 -0.356 0.000 1.139 1641 I HN 0.777 nan 8.210 nan 0.000 0.438 1642 G N -0.575 107.433 108.800 -1.321 0.000 2.325 1642 G HA2 0.495 4.377 3.960 -0.129 0.000 0.297 1642 G HA3 0.495 4.377 3.960 -0.129 0.000 0.297 1642 G C -1.350 173.249 174.900 -0.501 0.000 1.448 1642 G CA -0.045 44.532 45.100 -0.870 0.000 0.838 1642 G HN 0.363 nan 8.290 nan 0.000 0.579 1643 G N -1.907 106.815 108.800 -0.131 0.000 2.645 1643 G HA2 0.885 4.767 3.960 -0.129 0.000 0.292 1643 G HA3 0.885 4.767 3.960 -0.129 0.000 0.292 1643 G C -0.662 174.249 174.900 0.018 0.000 1.415 1643 G CA 0.325 45.426 45.100 0.003 0.000 0.785 1643 G HN 2.279 nan 8.290 nan 0.000 0.483 1644 C N -1.430 117.873 119.300 0.004 0.000 3.171 1644 C HA 0.858 5.241 4.460 -0.129 0.000 0.336 1644 C C -1.047 173.887 174.990 -0.094 0.000 1.198 1644 C CA -1.087 57.904 59.018 -0.046 0.000 1.319 1644 C CB 1.026 28.719 27.740 -0.077 0.000 1.682 1644 C HN 0.928 nan 8.230 nan 0.000 0.497 1645 Q N 1.939 121.654 119.800 -0.141 0.000 2.321 1645 Q HA 0.713 4.976 4.340 -0.129 0.000 0.270 1645 Q C -1.292 174.535 176.000 -0.288 0.000 1.032 1645 Q CA -0.567 55.109 55.803 -0.212 0.000 0.784 1645 Q CB 2.482 31.095 28.738 -0.208 0.000 1.264 1645 Q HN 0.750 nan 8.270 nan 0.000 0.448 1646 L N 1.372 122.356 121.223 -0.397 0.000 2.295 1646 L HA 0.939 5.201 4.340 -0.129 0.000 0.285 1646 L C 0.367 176.606 176.870 -1.052 0.000 1.035 1646 L CA -0.683 53.859 54.840 -0.497 0.000 0.806 1646 L CB 1.476 43.371 42.059 -0.273 0.000 1.214 1646 L HN 0.853 nan 8.230 nan 0.000 0.426 1647 G N 1.619 109.827 108.800 -0.987 0.000 2.349 1647 G HA2 0.233 4.116 3.960 -0.129 0.000 0.294 1647 G HA3 0.233 4.116 3.960 -0.129 0.000 0.294 1647 G C 0.084 174.632 174.900 -0.586 0.000 1.380 1647 G CA -0.585 43.720 45.100 -1.325 0.000 0.811 1647 G HN 0.683 nan 8.290 nan 0.000 0.519 1648 I N -1.947 118.393 120.570 -0.382 0.000 3.083 1648 I HA 0.169 4.262 4.170 -0.129 0.000 0.273 1648 I C 1.324 177.428 176.117 -0.021 0.000 1.297 1648 I CA 1.435 62.668 61.300 -0.112 0.000 1.452 1648 I CB 0.190 38.149 38.000 -0.069 0.000 1.078 1648 I HN 0.139 nan 8.210 nan 0.000 0.484 1649 S N 0.680 116.311 115.700 -0.115 0.000 2.539 1649 S HA 0.525 4.917 4.470 -0.129 0.000 0.221 1649 S C 1.064 175.621 174.600 -0.071 0.000 0.987 1649 S CA 0.006 58.164 58.200 -0.070 0.000 0.929 1649 S CB 0.146 63.286 63.200 -0.099 0.000 0.832 1649 S HN 0.600 nan 8.310 nan 0.000 0.492 1650 A N 2.067 124.833 122.820 -0.091 0.000 2.251 1650 A HA 0.594 4.837 4.320 -0.129 0.000 0.278 1650 A C 0.344 177.933 177.584 0.007 0.000 1.206 1650 A CA -0.180 51.817 52.037 -0.068 0.000 0.822 1650 A CB 0.485 19.419 19.000 -0.110 0.000 1.187 1650 A HN 0.236 nan 8.150 nan 0.000 0.504 1651 K N -1.246 119.167 120.400 0.022 0.000 2.400 1651 K HA 0.589 4.832 4.320 -0.129 0.000 0.246 1651 K C 0.513 177.163 176.600 0.084 0.000 0.995 1651 K CA -0.034 56.284 56.287 0.053 0.000 0.840 1651 K CB 1.447 33.968 32.500 0.035 0.000 1.293 1651 K HN 1.595 nan 8.250 nan 0.000 0.445 1652 G N 1.448 110.301 108.800 0.089 0.000 2.566 1652 G HA2 -0.341 3.541 3.960 -0.129 0.000 0.280 1652 G HA3 -0.341 3.541 3.960 -0.129 0.000 0.280 1652 G C 0.709 175.698 174.900 0.149 0.000 1.225 1652 G CA 0.587 45.748 45.100 0.102 0.000 0.966 1652 G HN 0.601 nan 8.290 nan 0.000 0.560 1653 E N 0.724 121.027 120.200 0.172 0.000 2.338 1653 E HA 0.031 4.303 4.350 -0.129 0.000 0.197 1653 E C 2.765 179.596 176.600 0.385 0.000 1.007 1653 E CA 1.085 57.618 56.400 0.222 0.000 0.849 1653 E CB -0.178 29.617 29.700 0.158 0.000 0.774 1653 E HN 0.544 nan 8.360 nan 0.000 0.506 1654 R N -0.614 120.079 120.500 0.320 0.000 2.093 1654 R HA -0.035 4.227 4.340 -0.129 0.000 0.224 1654 R C 2.203 178.649 176.300 0.243 0.000 1.101 1654 R CA 0.737 56.992 56.100 0.257 0.000 0.979 1654 R CB -0.260 30.053 30.300 0.022 0.000 0.877 1654 R HN 0.120 nan 8.270 nan 0.000 0.441 1655 L N 1.672 123.023 121.223 0.213 0.000 2.027 1655 L HA -0.138 4.125 4.340 -0.129 0.000 0.206 1655 L C 2.578 179.683 176.870 0.392 0.000 1.074 1655 L CA 2.439 57.438 54.840 0.264 0.000 0.745 1655 L CB -0.636 41.557 42.059 0.224 0.000 0.898 1655 L HN 0.046 nan 8.230 nan 0.000 0.433 1656 K N -1.151 119.443 120.400 0.324 0.000 2.057 1656 K HA -0.260 3.982 4.320 -0.129 0.000 0.207 1656 K C 2.193 179.017 176.600 0.373 0.000 1.049 1656 K CA 1.911 58.382 56.287 0.307 0.000 0.931 1656 K CB -1.735 30.886 32.500 0.202 0.000 0.714 1656 K HN 0.799 nan 8.250 nan 0.000 0.440 1657 H N -2.290 116.948 119.070 0.279 0.000 2.319 1657 H HA -0.153 4.325 4.556 -0.129 0.000 0.299 1657 H C 2.190 177.685 175.328 0.278 0.000 1.092 1657 H CA 1.384 57.599 56.048 0.278 0.000 1.302 1657 H CB -0.032 29.969 29.762 0.399 0.000 1.373 1657 H HN 0.722 nan 8.280 nan 0.000 0.497 1658 W N 0.724 122.101 121.300 0.127 0.000 2.355 1658 W HA -0.261 4.321 4.660 -0.130 0.000 0.309 1658 W C 1.510 178.000 176.519 -0.048 0.000 1.206 1658 W CA 1.183 58.487 57.345 -0.069 0.000 1.284 1658 W CB -0.458 28.909 29.460 -0.155 0.000 1.145 1658 W HN 0.300 nan 8.180 nan 0.000 0.502 1659 Y N 0.855 121.266 120.300 0.184 0.000 2.200 1659 Y HA -0.208 4.265 4.550 -0.128 0.000 0.290 1659 Y C 2.608 178.523 175.900 0.025 0.000 1.137 1659 Y CA 2.236 60.376 58.100 0.068 0.000 1.163 1659 Y CB -0.988 37.537 38.460 0.109 0.000 0.988 1659 Y HN 0.040 nan 8.280 nan 0.000 0.518 1660 E N -0.913 119.429 120.200 0.236 0.000 2.118 1660 E HA -0.295 3.978 4.350 -0.129 0.000 0.195 1660 E C 2.397 179.052 176.600 0.091 0.000 0.992 1660 E CA 1.396 57.894 56.400 0.164 0.000 0.804 1660 E CB -0.326 29.490 29.700 0.192 0.000 0.741 1660 E HN 0.518 nan 8.360 nan 0.000 0.458 1661 C N 0.263 119.573 119.300 0.016 0.000 2.432 1661 C HA -0.095 4.287 4.460 -0.129 0.000 0.277 1661 C C 2.564 177.509 174.990 -0.075 0.000 1.249 1661 C CA 0.661 59.635 59.018 -0.074 0.000 1.725 1661 C CB -1.129 26.454 27.740 -0.262 0.000 2.028 1661 C HN 0.456 nan 8.230 nan 0.000 0.477 1662 L N 0.438 121.552 121.223 -0.182 0.000 2.042 1662 L HA -0.152 4.110 4.340 -0.129 0.000 0.210 1662 L C 2.608 179.575 176.870 0.162 0.000 1.076 1662 L CA 1.885 56.670 54.840 -0.092 0.000 0.749 1662 L CB -0.577 41.330 42.059 -0.255 0.000 0.893 1662 L HN 0.406 nan 8.230 nan 0.000 0.432 1663 K N -0.269 120.195 120.400 0.106 0.000 2.393 1663 K HA 0.059 4.302 4.320 -0.129 0.000 0.193 1663 K C -0.196 176.439 176.600 0.057 0.000 1.026 1663 K CA 0.172 56.518 56.287 0.098 0.000 1.064 1663 K CB 0.145 32.711 32.500 0.110 0.000 0.833 1663 K HN 0.291 nan 8.250 nan 0.000 0.521 1664 N N 1.497 120.232 118.700 0.058 0.000 2.790 1664 N HA 0.094 4.756 4.740 -0.129 0.000 0.256 1664 N C -1.390 174.151 175.510 0.051 0.000 1.409 1664 N CA -0.364 52.712 53.050 0.043 0.000 0.799 1664 N CB 0.998 39.515 38.487 0.050 0.000 1.170 1664 N HN -0.103 nan 8.380 nan 0.000 0.507 1665 K N 0.702 121.121 120.400 0.032 0.000 2.414 1665 K HA 0.015 4.257 4.320 -0.129 0.000 0.272 1665 K C -0.013 176.632 176.600 0.074 0.000 0.993 1665 K CA 0.127 56.461 56.287 0.079 0.000 0.964 1665 K CB 0.446 32.953 32.500 0.012 0.000 0.925 1665 K HN 0.423 nan 8.250 nan 0.000 0.487 1666 D N -0.326 120.134 120.400 0.099 0.000 3.079 1666 D HA -0.144 4.418 4.640 -0.129 0.000 0.214 1666 D C -0.955 175.370 176.300 0.043 0.000 1.145 1666 D CA 1.308 55.343 54.000 0.058 0.000 0.958 1666 D CB -0.724 40.101 40.800 0.042 0.000 1.117 1666 D HN 0.264 nan 8.370 nan 0.000 0.416 1667 K N 0.306 120.737 120.400 0.051 0.000 2.292 1667 K HA 0.370 4.613 4.320 -0.129 0.000 0.257 1667 K C 0.094 176.725 176.600 0.052 0.000 0.940 1667 K CA -0.813 55.500 56.287 0.044 0.000 0.811 1667 K CB 2.628 35.153 32.500 0.042 0.000 1.120 1667 K HN 0.163 nan 8.250 nan 0.000 0.428 1668 K N 3.168 123.595 120.400 0.044 0.000 2.363 1668 K HA 0.138 4.381 4.320 -0.129 0.000 0.289 1668 K C -0.377 176.264 176.600 0.069 0.000 1.063 1668 K CA -0.230 56.088 56.287 0.052 0.000 0.967 1668 K CB 0.151 32.671 32.500 0.033 0.000 0.987 1668 K HN 0.421 nan 8.250 nan 0.000 0.473 1669 I N 4.870 125.509 120.570 0.114 0.000 2.307 1669 I HA 0.211 4.303 4.170 -0.129 0.000 0.289 1669 I C 0.157 176.415 176.117 0.235 0.000 1.021 1669 I CA -0.419 60.979 61.300 0.163 0.000 1.224 1669 I CB 0.980 39.120 38.000 0.233 0.000 1.376 1669 I HN 0.630 nan 8.210 nan 0.000 0.470 1670 E N 5.381 125.612 120.200 0.052 0.000 2.248 1670 E HA 0.688 4.960 4.350 -0.129 0.000 0.272 1670 E C -0.432 175.981 176.600 -0.311 0.000 1.008 1670 E CA -0.854 55.512 56.400 -0.056 0.000 0.856 1670 E CB 2.068 31.705 29.700 -0.105 0.000 1.120 1670 E HN 0.305 nan 8.360 nan 0.000 0.397 1671 R N 1.627 121.870 120.500 -0.429 0.000 2.563 1671 R HA 0.207 4.470 4.340 -0.129 0.000 0.262 1671 R C -2.212 173.813 176.300 -0.458 0.000 1.128 1671 R CA -0.488 55.263 56.100 -0.582 0.000 0.969 1671 R CB 0.695 30.303 30.300 -1.152 0.000 1.251 1671 R HN 0.534 nan 8.270 nan 0.000 0.442 1672 W N 4.265 125.392 121.300 -0.289 0.000 2.216 1672 W HA 0.278 4.860 4.660 -0.131 0.000 0.326 1672 W C 0.343 176.680 176.519 -0.303 0.000 1.319 1672 W CA 0.334 57.574 57.345 -0.174 0.000 1.213 1672 W CB 0.750 30.159 29.460 -0.084 0.000 1.171 1672 W HN 0.266 nan 8.180 nan 0.000 0.557 1673 H N 2.156 121.428 119.070 0.337 0.000 2.600 1673 H HA 0.148 4.627 4.556 -0.128 0.000 0.357 1673 H C -0.748 174.699 175.328 0.198 0.000 1.106 1673 H CA -1.048 55.134 56.048 0.223 0.000 1.193 1673 H CB 2.018 31.888 29.762 0.181 0.000 1.594 1673 H HN 0.303 nan 8.280 nan 0.000 0.526 1674 Q N 2.538 122.492 119.800 0.257 0.000 2.304 1674 Q HA 0.261 4.523 4.340 -0.129 0.000 0.260 1674 Q C -0.683 175.395 176.000 0.129 0.000 0.965 1674 Q CA -0.399 55.500 55.803 0.159 0.000 0.898 1674 Q CB 0.493 29.291 28.738 0.101 0.000 1.196 1674 Q HN 0.490 nan 8.270 nan 0.000 0.402 1675 L N 4.011 125.286 121.223 0.087 0.000 2.397 1675 L HA 0.248 4.511 4.340 -0.129 0.000 0.271 1675 L C 0.268 177.137 176.870 -0.002 0.000 1.148 1675 L CA -0.275 54.580 54.840 0.025 0.000 0.825 1675 L CB 0.633 42.674 42.059 -0.030 0.000 1.117 1675 L HN 0.660 nan 8.230 nan 0.000 0.456 1676 Q N 1.234 121.029 119.800 -0.009 0.000 2.544 1676 Q HA 0.236 4.498 4.340 -0.129 0.000 0.291 1676 Q C -0.900 175.119 176.000 0.032 0.000 1.068 1676 Q CA -1.036 54.770 55.803 0.006 0.000 0.785 1676 Q CB 1.306 30.060 28.738 0.026 0.000 1.481 1676 Q HN 0.381 nan 8.270 nan 0.000 0.430 1677 N N 1.651 120.390 118.700 0.064 0.000 2.454 1677 N HA 0.110 4.773 4.740 -0.129 0.000 0.285 1677 N C -0.631 174.959 175.510 0.133 0.000 1.233 1677 N CA 0.662 53.809 53.050 0.162 0.000 1.036 1677 N CB -0.211 38.336 38.487 0.099 0.000 1.423 1677 N HN 0.592 nan 8.380 nan 0.000 0.495 1678 E N 0.000 120.318 120.200 0.197 0.000 2.725 1678 E HA 0.000 4.272 4.350 -0.129 0.000 0.291 1678 E CA 0.000 56.454 56.400 0.091 0.000 0.976 1678 E CB 0.000 nan 29.700 nan 0.000 0.812 1678 E HN 0.000 nan 8.360 nan 0.000 0.440