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_B DATA FIRST_RESID 1514 DATA SEQUENCE DDcQVTNPST GHLFDLSSLS GRAGFTAAYS EKGLVYMSIc GENENcPPGV DATA SEQUENCE GAcFGQTRIS VGKANKRLRY VDQVLQLVYK DGSPcPSKSG LSYKSVISFV DATA SEQUENCE cRPEXXXXNR PMLISLDKQT cTLFFSWHTP LAcEQ 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 0.000 176.307 176.300 0.012 0.000 2.045 1514 D CA 0.000 54.009 54.000 0.016 0.000 0.868 1514 D CB 0.000 40.813 40.800 0.022 0.000 0.688 1515 D N -1.797 118.610 120.400 0.011 0.000 2.785 1515 D HA 0.344 5.026 4.640 0.069 0.000 0.324 1515 D C 0.700 177.001 176.300 0.001 0.000 1.523 1515 D CA 0.432 54.434 54.000 0.004 0.000 0.789 1515 D CB -0.344 40.455 40.800 -0.002 0.000 1.171 1515 D HN 1.400 nan 8.370 nan 0.000 0.447 1516 c N 0.834 119.438 118.600 0.008 0.000 4.432 1516 c HA -0.199 4.413 4.570 0.069 0.000 0.294 1516 c C -0.223 173.853 174.090 -0.023 0.000 1.398 1516 c CA 0.931 57.255 56.329 -0.009 0.000 1.988 1516 c CB -2.355 40.146 42.510 -0.015 0.000 1.251 1516 c HN 0.618 nan 8.230 nan 0.000 0.791 1517 Q N -0.824 118.977 119.800 0.001 0.000 2.456 1517 Q HA 0.851 5.232 4.340 0.069 0.000 0.283 1517 Q C -0.704 175.327 176.000 0.052 0.000 1.084 1517 Q CA -0.596 55.218 55.803 0.019 0.000 0.801 1517 Q CB 2.631 31.372 28.738 0.004 0.000 1.434 1517 Q HN 0.301 nan 8.270 nan 0.000 0.419 1518 V N 0.344 120.322 119.914 0.108 0.000 3.120 1518 V HA 0.664 4.825 4.120 0.069 0.000 0.303 1518 V C -1.403 174.808 176.094 0.195 0.000 1.238 1518 V CA -0.337 62.048 62.300 0.142 0.000 1.008 1518 V CB 2.624 34.552 31.823 0.174 0.000 1.064 1518 V HN 0.958 nan 8.190 nan 0.000 0.434 1519 T N 1.526 116.143 114.554 0.105 0.000 2.888 1519 T HA 0.458 4.850 4.350 0.069 0.000 0.284 1519 T C -0.199 174.455 174.700 -0.077 0.000 1.017 1519 T CA -0.596 61.522 62.100 0.030 0.000 1.022 1519 T CB 1.341 70.185 68.868 -0.040 0.000 1.013 1519 T HN 0.746 nan 8.240 nan 0.000 0.465 1520 N N 3.865 122.443 118.700 -0.204 0.000 2.416 1520 N HA 0.149 4.931 4.740 0.069 0.000 0.271 1520 N C -1.289 174.071 175.510 -0.250 0.000 1.245 1520 N CA -2.168 50.548 53.050 -0.557 0.000 0.940 1520 N CB 0.929 39.154 38.487 -0.435 0.000 1.175 1520 N HN 0.442 nan 8.380 nan 0.000 0.483 1521 P HA -0.034 nan 4.420 nan 0.000 0.230 1521 P C 0.530 177.806 177.300 -0.041 0.000 1.158 1521 P CA 0.744 63.808 63.100 -0.060 0.000 0.769 1521 P CB 0.486 32.184 31.700 -0.004 0.000 0.807 1522 S N -0.501 115.168 115.700 -0.052 0.000 2.427 1522 S HA -0.031 4.480 4.470 0.069 0.000 0.224 1522 S C 1.870 176.455 174.600 -0.026 0.000 1.047 1522 S CA 1.668 59.858 58.200 -0.017 0.000 0.953 1522 S CB -0.637 62.570 63.200 0.013 0.000 0.824 1522 S HN 0.379 nan 8.310 nan 0.000 0.502 1523 T N -1.877 112.650 114.554 -0.045 0.000 3.023 1523 T HA 0.410 4.802 4.350 0.069 0.000 0.253 1523 T C 1.521 176.196 174.700 -0.041 0.000 1.038 1523 T CA 0.985 63.065 62.100 -0.034 0.000 0.962 1523 T CB 0.343 69.195 68.868 -0.027 0.000 1.018 1523 T HN 0.500 nan 8.240 nan 0.000 0.521 1524 G N 1.364 110.126 108.800 -0.063 0.000 2.220 1524 G HA2 -0.356 3.646 3.960 0.069 0.000 0.269 1524 G HA3 -0.356 3.646 3.960 0.069 0.000 0.269 1524 G C 0.053 174.894 174.900 -0.098 0.000 0.977 1524 G CA 0.646 45.703 45.100 -0.072 0.000 0.634 1524 G HN 1.066 nan 8.290 nan 0.000 0.539 1525 H N -0.271 118.665 119.070 -0.223 0.000 3.064 1525 H HA 0.338 4.933 4.556 0.066 0.000 0.329 1525 H C 0.388 175.459 175.328 -0.429 0.000 1.020 1525 H CA 0.236 56.078 56.048 -0.344 0.000 1.402 1525 H CB 0.387 29.881 29.762 -0.446 0.000 1.379 1525 H HN 0.381 nan 8.280 nan 0.000 0.594 1526 L N 6.649 127.430 121.223 -0.736 0.000 2.272 1526 L HA 0.328 4.710 4.340 0.069 0.000 0.289 1526 L C -1.524 175.020 176.870 -0.544 0.000 1.032 1526 L CA -0.113 54.449 54.840 -0.464 0.000 0.810 1526 L CB 0.077 41.955 42.059 -0.302 0.000 1.205 1526 L HN 0.510 nan 8.230 nan 0.000 0.422 1527 F N 3.480 123.407 119.950 -0.038 0.000 2.404 1527 F HA 0.488 5.064 4.527 0.082 0.000 0.339 1527 F C 0.171 175.929 175.800 -0.070 0.000 1.105 1527 F CA -0.417 57.583 58.000 0.000 0.000 1.087 1527 F CB 1.341 40.380 39.000 0.065 0.000 1.143 1527 F HN 0.415 nan 8.300 nan 0.000 0.491 1528 D N 3.461 123.906 120.400 0.076 0.000 2.855 1528 D HA 0.306 4.988 4.640 0.069 0.000 0.241 1528 D C -0.398 175.855 176.300 -0.078 0.000 1.277 1528 D CA -0.288 53.701 54.000 -0.019 0.000 0.918 1528 D CB 1.546 42.321 40.800 -0.042 0.000 1.462 1528 D HN 0.516 nan 8.370 nan 0.000 0.559 1529 L N 2.376 123.513 121.223 -0.143 0.000 2.728 1529 L HA 0.131 4.513 4.340 0.069 0.000 0.238 1529 L C 1.790 178.570 176.870 -0.150 0.000 1.143 1529 L CA -0.104 54.585 54.840 -0.251 0.000 0.937 1529 L CB 0.260 42.032 42.059 -0.477 0.000 1.225 1529 L HN 0.252 nan 8.230 nan 0.000 0.507 1530 S N 0.474 116.126 115.700 -0.081 0.000 2.440 1530 S HA -0.156 4.356 4.470 0.069 0.000 0.238 1530 S C 2.112 176.704 174.600 -0.014 0.000 1.010 1530 S CA 1.707 59.886 58.200 -0.035 0.000 0.972 1530 S CB -0.028 63.157 63.200 -0.025 0.000 0.774 1530 S HN 0.645 nan 8.310 nan 0.000 0.501 1531 S N 0.923 116.608 115.700 -0.024 0.000 2.515 1531 S HA 0.141 4.653 4.470 0.069 0.000 0.231 1531 S C 1.358 175.993 174.600 0.058 0.000 0.987 1531 S CA 0.386 58.593 58.200 0.012 0.000 0.936 1531 S CB -0.382 62.822 63.200 0.006 0.000 0.766 1531 S HN 0.471 nan 8.310 nan 0.000 0.528 1532 L N 2.248 123.492 121.223 0.034 0.000 2.592 1532 L HA 0.210 4.592 4.340 0.069 0.000 0.227 1532 L C 1.337 178.369 176.870 0.268 0.000 1.127 1532 L CA -0.085 54.856 54.840 0.168 0.000 0.884 1532 L CB -0.379 41.633 42.059 -0.078 0.000 1.065 1532 L HN 0.390 nan 8.230 nan 0.000 0.457 1533 S N -0.124 115.656 115.700 0.132 0.000 2.617 1533 S HA 0.670 5.181 4.470 0.069 0.000 0.259 1533 S C 0.310 174.963 174.600 0.087 0.000 1.301 1533 S CA 0.161 58.430 58.200 0.116 0.000 0.984 1533 S CB 1.500 64.736 63.200 0.059 0.000 0.954 1533 S HN 0.306 nan 8.310 nan 0.000 0.572 1534 G N 0.250 109.083 108.800 0.057 0.000 2.379 1534 G HA2 0.050 4.051 3.960 0.069 0.000 0.609 1534 G HA3 0.050 4.051 3.960 0.069 0.000 0.609 1534 G C -0.131 174.767 174.900 -0.005 0.000 1.484 1534 G CA -0.788 44.318 45.100 0.010 0.000 0.921 1534 G HN 0.625 nan 8.290 nan 0.000 0.658 1535 R N 0.694 121.179 120.500 -0.026 0.000 2.193 1535 R HA 0.140 4.522 4.340 0.069 0.000 0.213 1535 R C 2.872 179.134 176.300 -0.063 0.000 1.055 1535 R CA 1.479 57.557 56.100 -0.037 0.000 0.995 1535 R CB -0.028 30.247 30.300 -0.042 0.000 0.893 1535 R HN 0.685 nan 8.270 nan 0.000 0.459 1536 A N 1.212 123.980 122.820 -0.086 0.000 1.898 1536 A HA 0.114 4.476 4.320 0.069 0.000 0.216 1536 A C 1.431 178.917 177.584 -0.163 0.000 1.181 1536 A CA 1.317 53.284 52.037 -0.118 0.000 0.620 1536 A CB -0.773 18.152 19.000 -0.126 0.000 0.819 1536 A HN 0.442 nan 8.150 nan 0.000 0.442 1537 G N -1.696 106.947 108.800 -0.262 0.000 2.564 1537 G HA2 -0.170 3.831 3.960 0.069 0.000 0.273 1537 G HA3 -0.170 3.831 3.960 0.069 0.000 0.273 1537 G C -0.078 174.405 174.900 -0.694 0.000 1.242 1537 G CA 0.460 45.352 45.100 -0.348 0.000 0.951 1537 G HN 0.900 nan 8.290 nan 0.000 0.564 1538 F N -0.555 119.469 119.950 0.123 0.000 2.692 1538 F HA 0.731 5.299 4.527 0.068 0.000 0.320 1538 F C 0.622 176.437 175.800 0.025 0.000 1.123 1538 F CA 0.002 58.039 58.000 0.062 0.000 0.961 1538 F CB 2.037 41.036 39.000 -0.001 0.000 1.383 1538 F HN 0.890 nan 8.300 nan 0.000 0.483 1539 T N -0.898 113.746 114.554 0.149 0.000 2.907 1539 T HA 0.898 5.289 4.350 0.069 0.000 0.292 1539 T C -1.168 173.495 174.700 -0.062 0.000 1.043 1539 T CA -0.837 61.257 62.100 -0.011 0.000 1.003 1539 T CB 1.794 70.603 68.868 -0.098 0.000 1.084 1539 T HN 0.978 nan 8.240 nan 0.000 0.483 1540 A N 1.426 124.206 122.820 -0.066 0.000 2.355 1540 A HA 0.881 5.243 4.320 0.069 0.000 0.317 1540 A C 0.352 177.967 177.584 0.052 0.000 1.094 1540 A CA -0.776 51.257 52.037 -0.007 0.000 0.764 1540 A CB 0.875 19.936 19.000 0.101 0.000 1.230 1540 A HN 1.548 nan 8.150 nan 0.000 0.448 1541 A N 1.303 124.150 122.820 0.045 0.000 2.477 1541 A HA 0.477 4.838 4.320 0.069 0.000 0.246 1541 A C -0.660 177.020 177.584 0.159 0.000 1.078 1541 A CA 0.277 52.353 52.037 0.065 0.000 0.770 1541 A CB -0.178 18.834 19.000 0.021 0.000 1.011 1541 A HN 1.452 nan 8.150 nan 0.000 0.494 1542 Y N 2.993 123.305 120.300 0.020 0.000 2.361 1542 Y HA 0.488 5.082 4.550 0.073 0.000 0.337 1542 Y C 0.508 176.424 175.900 0.027 0.000 0.965 1542 Y CA 0.232 58.361 58.100 0.048 0.000 1.091 1542 Y CB 1.273 39.804 38.460 0.118 0.000 1.182 1542 Y HN 1.478 nan 8.280 nan 0.000 0.450 1543 S N 2.756 118.161 115.700 -0.491 0.000 3.245 1543 S HA -0.344 4.168 4.470 0.069 0.000 0.631 1543 S C 1.450 175.888 174.600 -0.268 0.000 2.821 1543 S CA 2.042 59.913 58.200 -0.548 0.000 3.266 1543 S CB -1.529 61.071 63.200 -1.000 0.000 0.314 1543 S HN 1.415 nan 8.310 nan 0.000 1.621 1544 E N 0.456 120.518 120.200 -0.230 0.000 2.028 1544 E HA -0.030 4.362 4.350 0.069 0.000 0.191 1544 E C 1.614 178.157 176.600 -0.095 0.000 0.988 1544 E CA 1.747 58.069 56.400 -0.129 0.000 0.799 1544 E CB -0.516 29.122 29.700 -0.104 0.000 0.755 1544 E HN 0.793 nan 8.360 nan 0.000 0.447 1545 K N -1.210 119.136 120.400 -0.091 0.000 2.609 1545 K HA 0.361 4.722 4.320 0.069 0.000 0.195 1545 K C 0.627 177.220 176.600 -0.013 0.000 1.144 1545 K CA 0.146 56.408 56.287 -0.043 0.000 1.084 1545 K CB 1.445 33.927 32.500 -0.031 0.000 0.877 1545 K HN 0.269 nan 8.250 nan 0.000 0.540 1546 G N 1.530 110.329 108.800 -0.001 0.000 2.601 1546 G HA2 0.699 4.701 3.960 0.069 0.000 0.317 1546 G HA3 0.699 4.701 3.960 0.069 0.000 0.317 1546 G C -0.775 174.225 174.900 0.167 0.000 1.246 1546 G CA -0.696 44.471 45.100 0.113 0.000 1.012 1546 G HN 0.127 nan 8.290 nan 0.000 0.494 1547 L N -3.049 118.272 121.223 0.163 0.000 2.403 1547 L HA 0.875 5.257 4.340 0.069 0.000 0.253 1547 L C -0.972 175.900 176.870 0.003 0.000 1.045 1547 L CA -1.268 53.609 54.840 0.062 0.000 0.845 1547 L CB 1.665 43.649 42.059 -0.126 0.000 1.447 1547 L HN 0.363 nan 8.230 nan 0.000 0.411 1548 V N 0.992 120.864 119.914 -0.070 0.000 2.448 1548 V HA 0.468 4.630 4.120 0.069 0.000 0.295 1548 V C -0.942 175.033 176.094 -0.199 0.000 1.025 1548 V CA -0.271 61.947 62.300 -0.137 0.000 0.859 1548 V CB 1.330 33.120 31.823 -0.055 0.000 0.988 1548 V HN 0.606 nan 8.190 nan 0.000 0.431 1549 Y N 5.155 125.433 120.300 -0.037 0.000 2.319 1549 Y HA 0.614 5.203 4.550 0.066 0.000 0.328 1549 Y C 0.352 176.225 175.900 -0.045 0.000 1.133 1549 Y CA -0.175 57.911 58.100 -0.024 0.000 1.265 1549 Y CB 1.185 39.636 38.460 -0.014 0.000 1.218 1549 Y HN 0.601 nan 8.280 nan 0.000 0.508 1550 M N 2.218 121.917 119.600 0.165 0.000 2.371 1550 M HA 0.577 5.099 4.480 0.069 0.000 0.287 1550 M C -1.746 174.706 176.300 0.254 0.000 1.149 1550 M CA -0.154 55.219 55.300 0.123 0.000 0.929 1550 M CB 1.728 34.287 32.600 -0.069 0.000 1.683 1550 M HN 0.545 nan 8.290 nan 0.000 0.470 1551 S N 3.581 119.434 115.700 0.256 0.000 2.607 1551 S HA 0.725 5.236 4.470 0.069 0.000 0.303 1551 S C -0.823 174.006 174.600 0.382 0.000 1.086 1551 S CA -0.752 57.625 58.200 0.296 0.000 0.995 1551 S CB 1.617 64.907 63.200 0.150 0.000 1.084 1551 S HN 0.603 nan 8.310 nan 0.000 0.507 1552 I N 1.607 122.409 120.570 0.386 0.000 2.321 1552 I HA 0.294 4.505 4.170 0.069 0.000 0.291 1552 I C 0.460 176.722 176.117 0.242 0.000 0.998 1552 I CA -0.480 61.026 61.300 0.345 0.000 1.227 1552 I CB 0.141 38.309 38.000 0.280 0.000 1.368 1552 I HN 0.895 nan 8.210 nan 0.000 0.466 1553 c N 4.428 123.196 118.600 0.281 0.000 4.397 1553 c HA -0.018 4.593 4.570 0.069 0.000 0.291 1553 c C 0.890 175.029 174.090 0.083 0.000 1.408 1553 c CA 0.722 57.151 56.329 0.167 0.000 1.971 1553 c CB -2.332 40.230 42.510 0.087 0.000 1.258 1553 c HN 1.169 nan 8.230 nan 0.000 0.795 1554 G N -0.745 108.088 108.800 0.055 0.000 2.368 1554 G HA2 0.540 4.541 3.960 0.069 0.000 0.293 1554 G HA3 0.540 4.541 3.960 0.069 0.000 0.293 1554 G C -0.881 173.986 174.900 -0.055 0.000 1.467 1554 G CA -0.022 45.069 45.100 -0.016 0.000 0.804 1554 G HN 0.695 nan 8.290 nan 0.000 0.535 1555 E N -0.137 120.019 120.200 -0.072 0.000 2.392 1555 E HA 0.240 4.632 4.350 0.069 0.000 0.259 1555 E C -0.449 176.127 176.600 -0.039 0.000 1.108 1555 E CA -0.625 55.726 56.400 -0.082 0.000 0.916 1555 E CB 1.166 30.820 29.700 -0.078 0.000 0.989 1555 E HN 0.387 nan 8.360 nan 0.000 0.432 1556 N N 0.928 119.606 118.700 -0.037 0.000 2.430 1556 N HA -0.038 4.744 4.740 0.069 0.000 0.292 1556 N C 0.599 176.064 175.510 -0.074 0.000 1.051 1556 N CA -0.214 52.819 53.050 -0.029 0.000 0.917 1556 N CB 1.337 39.832 38.487 0.012 0.000 1.164 1556 N HN 0.750 nan 8.380 nan 0.000 0.484 1557 E N 2.345 122.488 120.200 -0.094 0.000 2.338 1557 E HA -0.122 4.269 4.350 0.069 0.000 0.197 1557 E C 0.178 176.677 176.600 -0.167 0.000 1.007 1557 E CA 0.944 57.277 56.400 -0.112 0.000 0.849 1557 E CB -0.026 29.613 29.700 -0.102 0.000 0.774 1557 E HN 0.503 nan 8.360 nan 0.000 0.506 1558 N N 0.169 118.708 118.700 -0.269 0.000 2.412 1558 N HA 0.047 4.829 4.740 0.069 0.000 0.184 1558 N C -0.101 175.251 175.510 -0.264 0.000 1.101 1558 N CA 0.275 53.064 53.050 -0.436 0.000 0.881 1558 N CB 0.216 38.017 38.487 -1.144 0.000 0.969 1558 N HN 0.179 nan 8.380 nan 0.000 0.459 1559 c N 0.935 119.449 118.600 -0.143 0.000 2.486 1559 c HA 0.498 5.110 4.570 0.069 0.000 0.348 1559 c C -2.010 172.049 174.090 -0.052 0.000 1.203 1559 c CA -1.394 54.899 56.329 -0.061 0.000 1.911 1559 c CB 1.583 44.076 42.510 -0.029 0.000 2.340 1559 c HN 0.145 nan 8.230 nan 0.000 0.511 1560 P HA 0.167 nan 4.420 nan 0.000 0.269 1560 P C -2.607 174.671 177.300 -0.036 0.000 1.217 1560 P CA -0.565 62.520 63.100 -0.025 0.000 0.783 1560 P CB -0.477 31.217 31.700 -0.009 0.000 0.898 1561 P HA 0.016 nan 4.420 nan 0.000 0.264 1561 P C 1.018 178.292 177.300 -0.044 0.000 1.183 1561 P CA 1.510 64.587 63.100 -0.038 0.000 0.763 1561 P CB -0.062 31.620 31.700 -0.030 0.000 0.807 1562 G N 1.276 110.041 108.800 -0.057 0.000 2.205 1562 G HA2 -0.232 3.769 3.960 0.069 0.000 0.261 1562 G HA3 -0.232 3.769 3.960 0.069 0.000 0.261 1562 G C 0.108 174.944 174.900 -0.107 0.000 0.980 1562 G CA -0.058 44.997 45.100 -0.074 0.000 0.632 1562 G HN 0.540 nan 8.290 nan 0.000 0.533 1563 V N 1.328 121.187 119.914 -0.092 0.000 2.461 1563 V HA 0.563 4.724 4.120 0.069 0.000 0.275 1563 V C 1.673 177.687 176.094 -0.134 0.000 1.047 1563 V CA 0.760 62.999 62.300 -0.101 0.000 0.955 1563 V CB 1.255 33.047 31.823 -0.052 0.000 0.988 1563 V HN 0.506 nan 8.190 nan 0.000 0.471 1564 G N 3.427 112.084 108.800 -0.240 0.000 2.683 1564 G HA2 0.461 4.463 3.960 0.069 0.000 0.213 1564 G HA3 0.461 4.463 3.960 0.069 0.000 0.213 1564 G C 0.388 175.336 174.900 0.079 0.000 1.142 1564 G CA 0.776 45.734 45.100 -0.237 0.000 0.793 1564 G HN 0.992 nan 8.290 nan 0.000 0.534 1565 A N -1.016 121.844 122.820 0.067 0.000 2.547 1565 A HA 0.628 4.990 4.320 0.069 0.000 0.297 1565 A C -0.742 176.805 177.584 -0.063 0.000 1.056 1565 A CA -0.116 51.940 52.037 0.031 0.000 0.688 1565 A CB 0.702 19.711 19.000 0.015 0.000 1.282 1565 A HN 1.146 nan 8.150 nan 0.000 0.400 1566 c N -0.719 117.827 118.600 -0.090 0.000 3.285 1566 c HA 0.843 5.455 4.570 0.069 0.000 0.325 1566 c C -0.916 173.075 174.090 -0.165 0.000 1.304 1566 c CA -1.291 54.953 56.329 -0.142 0.000 1.319 1566 c CB -0.010 42.505 42.510 0.009 0.000 1.640 1566 c HN 0.807 nan 8.230 nan 0.000 0.477 1567 F N 1.982 121.884 119.950 -0.080 0.000 2.538 1567 F HA 0.459 5.034 4.527 0.080 0.000 0.371 1567 F C 1.716 177.536 175.800 0.032 0.000 1.087 1567 F CA 1.332 59.270 58.000 -0.103 0.000 1.250 1567 F CB 0.665 39.569 39.000 -0.161 0.000 1.110 1567 F HN 0.985 nan 8.300 nan 0.000 0.570 1568 G N 1.561 110.468 108.800 0.179 0.000 2.408 1568 G HA2 -0.263 3.739 3.960 0.069 0.000 0.217 1568 G HA3 -0.263 3.739 3.960 0.069 0.000 0.217 1568 G C 1.364 176.395 174.900 0.218 0.000 1.150 1568 G CA 0.489 45.702 45.100 0.187 0.000 0.776 1568 G HN 0.598 nan 8.290 nan 0.000 0.542 1569 Q N 0.638 120.540 119.800 0.170 0.000 2.224 1569 Q HA -0.039 4.343 4.340 0.069 0.000 0.203 1569 Q C 2.335 178.398 176.000 0.106 0.000 0.970 1569 Q CA 2.207 58.081 55.803 0.118 0.000 0.865 1569 Q CB -0.119 28.669 28.738 0.083 0.000 0.922 1569 Q HN 0.531 nan 8.270 nan 0.000 0.445 1570 T N -4.544 110.087 114.554 0.129 0.000 2.969 1570 T HA 0.266 4.658 4.350 0.069 0.000 0.258 1570 T C 0.276 175.046 174.700 0.117 0.000 0.962 1570 T CA -0.074 62.086 62.100 0.099 0.000 0.903 1570 T CB 0.373 69.281 68.868 0.067 0.000 1.177 1570 T HN 0.163 nan 8.240 nan 0.000 0.511 1571 R N 0.481 121.076 120.500 0.159 0.000 3.946 1571 R HA -0.116 4.265 4.340 0.069 0.000 0.329 1571 R C -0.134 176.234 176.300 0.113 0.000 1.209 1571 R CA 0.307 56.488 56.100 0.135 0.000 0.909 1571 R CB -3.065 27.282 30.300 0.079 0.000 1.355 1571 R HN 0.585 nan 8.270 nan 0.000 0.539 1572 I N 1.319 121.983 120.570 0.157 0.000 2.618 1572 I HA -0.048 4.164 4.170 0.069 0.000 0.284 1572 I C 1.338 177.510 176.117 0.090 0.000 1.146 1572 I CA 0.404 61.795 61.300 0.152 0.000 1.425 1572 I CB 0.742 38.867 38.000 0.209 0.000 1.383 1572 I HN 0.054 nan 8.210 nan 0.000 0.562 1573 S N 5.364 121.094 115.700 0.050 0.000 2.531 1573 S HA 0.180 4.692 4.470 0.069 0.000 0.279 1573 S C 0.547 175.099 174.600 -0.080 0.000 1.305 1573 S CA -0.787 57.406 58.200 -0.012 0.000 1.058 1573 S CB 0.718 63.935 63.200 0.027 0.000 0.899 1573 S HN 0.486 nan 8.310 nan 0.000 0.493 1574 V N 1.991 121.794 119.914 -0.185 0.000 3.085 1574 V HA 0.753 4.915 4.120 0.069 0.000 0.345 1574 V C 0.578 176.680 176.094 0.012 0.000 1.397 1574 V CA 0.194 62.375 62.300 -0.198 0.000 1.165 1574 V CB -0.622 30.886 31.823 -0.525 0.000 1.153 1574 V HN 1.128 nan 8.190 nan 0.000 0.495 1575 G N 0.127 108.955 108.800 0.048 0.000 2.318 1575 G HA2 0.158 4.160 3.960 0.069 0.000 0.302 1575 G HA3 0.158 4.160 3.960 0.069 0.000 0.302 1575 G C -1.132 173.771 174.900 0.004 0.000 1.633 1575 G CA -1.124 44.034 45.100 0.097 0.000 0.965 1575 G HN 0.215 nan 8.290 nan 0.000 0.698 1576 K N 0.635 121.011 120.400 -0.040 0.000 2.298 1576 K HA 0.585 4.947 4.320 0.069 0.000 0.280 1576 K C 0.860 177.215 176.600 -0.409 0.000 1.032 1576 K CA 0.190 56.383 56.287 -0.156 0.000 0.958 1576 K CB 1.613 34.065 32.500 -0.081 0.000 0.978 1576 K HN 0.902 nan 8.250 nan 0.000 0.472 1577 A N 3.173 125.648 122.820 -0.574 0.000 2.425 1577 A HA 0.185 4.547 4.320 0.069 0.000 0.242 1577 A C 0.027 177.359 177.584 -0.420 0.000 1.077 1577 A CA -0.166 51.316 52.037 -0.924 0.000 0.781 1577 A CB -0.075 18.587 19.000 -0.563 0.000 1.020 1577 A HN 0.979 nan 8.150 nan 0.000 0.494 1578 N N -1.009 117.538 118.700 -0.256 0.000 3.020 1578 N HA 0.449 5.230 4.740 0.069 0.000 0.248 1578 N C -1.172 174.397 175.510 0.099 0.000 1.480 1578 N CA -0.868 52.175 53.050 -0.012 0.000 0.874 1578 N CB 1.002 39.518 38.487 0.048 0.000 1.433 1578 N HN 0.352 nan 8.380 nan 0.000 0.530 1579 K N -0.725 119.722 120.400 0.079 0.000 2.646 1579 K HA 0.319 4.681 4.320 0.069 0.000 0.206 1579 K C -0.415 176.230 176.600 0.075 0.000 1.069 1579 K CA -0.439 55.898 56.287 0.084 0.000 1.067 1579 K CB 0.791 33.318 32.500 0.045 0.000 0.807 1579 K HN 0.207 nan 8.250 nan 0.000 0.482 1580 R N 1.929 122.484 120.500 0.092 0.000 2.612 1580 R HA 0.140 4.522 4.340 0.069 0.000 0.273 1580 R C -0.561 175.785 176.300 0.077 0.000 1.376 1580 R CA -0.463 55.682 56.100 0.075 0.000 1.171 1580 R CB -0.063 30.281 30.300 0.074 0.000 1.151 1580 R HN 0.071 nan 8.270 nan 0.000 0.560 1581 L N 3.183 124.441 121.223 0.058 0.000 2.331 1581 L HA 0.236 4.617 4.340 0.069 0.000 0.278 1581 L C 0.063 176.971 176.870 0.063 0.000 1.106 1581 L CA 0.285 55.153 54.840 0.047 0.000 0.824 1581 L CB 0.566 42.627 42.059 0.004 0.000 1.142 1581 L HN 0.350 nan 8.230 nan 0.000 0.443 1582 R N 3.434 123.973 120.500 0.065 0.000 2.832 1582 R HA 0.383 4.764 4.340 0.069 0.000 0.271 1582 R C -1.647 174.707 176.300 0.090 0.000 0.996 1582 R CA -0.815 55.335 56.100 0.084 0.000 0.977 1582 R CB 1.756 32.095 30.300 0.066 0.000 1.168 1582 R HN 0.558 nan 8.270 nan 0.000 0.482 1583 Y N 1.885 122.184 120.300 -0.002 0.000 2.331 1583 Y HA 0.431 5.020 4.550 0.066 0.000 0.338 1583 Y C -0.878 175.015 175.900 -0.012 0.000 0.976 1583 Y CA -0.660 57.423 58.100 -0.028 0.000 1.137 1583 Y CB 1.281 39.756 38.460 0.024 0.000 1.172 1583 Y HN 0.311 nan 8.280 nan 0.000 0.478 1584 V N 2.216 121.838 119.914 -0.487 0.000 2.462 1584 V HA 0.380 4.542 4.120 0.069 0.000 0.288 1584 V C -0.877 174.972 176.094 -0.407 0.000 1.020 1584 V CA -1.250 60.876 62.300 -0.289 0.000 0.857 1584 V CB 1.344 33.087 31.823 -0.133 0.000 1.013 1584 V HN 0.853 nan 8.190 nan 0.000 0.431 1585 D N 3.746 123.964 120.400 -0.304 0.000 2.735 1585 D HA -0.233 4.449 4.640 0.069 0.000 0.235 1585 D C 0.978 177.091 176.300 -0.311 0.000 1.175 1585 D CA 1.595 55.474 54.000 -0.201 0.000 0.683 1585 D CB -0.491 40.244 40.800 -0.109 0.000 1.008 1585 D HN 1.155 nan 8.370 nan 0.000 0.416 1586 Q N -3.766 115.697 119.800 -0.561 0.000 2.362 1586 Q HA -0.236 4.145 4.340 0.069 0.000 0.220 1586 Q C -0.137 175.576 176.000 -0.480 0.000 0.713 1586 Q CA 1.419 56.991 55.803 -0.386 0.000 1.345 1586 Q CB -1.076 27.634 28.738 -0.045 0.000 1.570 1586 Q HN 0.455 nan 8.270 nan 0.000 0.701 1587 V N 1.401 120.967 119.914 -0.580 0.000 2.472 1587 V HA 0.448 4.610 4.120 0.069 0.000 0.290 1587 V C 0.344 176.185 176.094 -0.422 0.000 1.037 1587 V CA -0.691 61.379 62.300 -0.383 0.000 0.908 1587 V CB 1.412 33.093 31.823 -0.237 0.000 0.985 1587 V HN 0.189 nan 8.190 nan 0.000 0.454 1588 L N 4.511 125.581 121.223 -0.255 0.000 2.307 1588 L HA 0.694 5.076 4.340 0.069 0.000 0.282 1588 L C -0.249 176.684 176.870 0.104 0.000 1.051 1588 L CA -0.259 54.500 54.840 -0.136 0.000 0.804 1588 L CB 1.054 42.981 42.059 -0.220 0.000 1.197 1588 L HN 0.662 nan 8.230 nan 0.000 0.431 1589 Q N 2.825 122.672 119.800 0.079 0.000 2.315 1589 Q HA 0.602 4.983 4.340 0.069 0.000 0.273 1589 Q C -1.786 174.279 176.000 0.109 0.000 1.053 1589 Q CA -0.607 55.264 55.803 0.113 0.000 0.817 1589 Q CB 2.648 31.404 28.738 0.030 0.000 1.326 1589 Q HN 0.598 nan 8.270 nan 0.000 0.423 1590 L N 2.671 123.961 121.223 0.110 0.000 2.331 1590 L HA 0.702 5.084 4.340 0.069 0.000 0.275 1590 L C -0.834 176.003 176.870 -0.056 0.000 1.022 1590 L CA -1.068 53.793 54.840 0.035 0.000 0.812 1590 L CB 1.994 44.045 42.059 -0.013 0.000 1.257 1590 L HN 0.367 nan 8.230 nan 0.000 0.435 1591 V N 2.143 122.067 119.914 0.017 0.000 2.409 1591 V HA 0.308 4.470 4.120 0.069 0.000 0.290 1591 V C -1.017 175.185 176.094 0.180 0.000 1.017 1591 V CA -0.649 61.663 62.300 0.020 0.000 0.841 1591 V CB 1.274 33.120 31.823 0.038 0.000 1.003 1591 V HN 0.354 nan 8.190 nan 0.000 0.426 1592 Y N 5.723 126.031 120.300 0.013 0.000 2.425 1592 Y HA 0.464 5.052 4.550 0.063 0.000 0.347 1592 Y C 0.652 176.556 175.900 0.006 0.000 0.976 1592 Y CA -1.231 56.874 58.100 0.008 0.000 1.190 1592 Y CB 0.845 39.304 38.460 -0.003 0.000 1.136 1592 Y HN 0.616 nan 8.280 nan 0.000 0.517 1593 K N 1.407 121.901 120.400 0.158 0.000 2.416 1593 K HA 0.299 4.661 4.320 0.069 0.000 0.244 1593 K C -0.381 176.262 176.600 0.072 0.000 1.044 1593 K CA -0.409 55.934 56.287 0.093 0.000 0.972 1593 K CB 0.646 33.186 32.500 0.066 0.000 1.286 1593 K HN 0.553 nan 8.250 nan 0.000 0.500 1594 D N -0.485 119.950 120.400 0.058 0.000 2.723 1594 D HA -0.130 4.552 4.640 0.069 0.000 0.236 1594 D C 0.505 176.842 176.300 0.062 0.000 1.138 1594 D CA 1.463 55.492 54.000 0.049 0.000 0.676 1594 D CB -1.595 39.223 40.800 0.030 0.000 1.069 1594 D HN 0.789 nan 8.370 nan 0.000 0.430 1595 G N -0.570 108.289 108.800 0.098 0.000 2.486 1595 G HA2 0.370 4.371 3.960 0.069 0.000 0.272 1595 G HA3 0.370 4.371 3.960 0.069 0.000 0.272 1595 G C 0.439 175.433 174.900 0.157 0.000 1.426 1595 G CA -0.130 45.048 45.100 0.130 0.000 1.058 1595 G HN 0.195 nan 8.290 nan 0.000 0.531 1596 S N 1.002 116.842 115.700 0.233 0.000 2.593 1596 S HA 0.314 4.825 4.470 0.069 0.000 0.269 1596 S C -2.200 172.523 174.600 0.204 0.000 1.334 1596 S CA -0.561 57.774 58.200 0.224 0.000 1.015 1596 S CB 1.068 64.427 63.200 0.265 0.000 0.912 1596 S HN 0.303 nan 8.310 nan 0.000 0.541 1597 P HA 0.058 nan 4.420 nan 0.000 0.266 1597 P C -0.657 176.617 177.300 -0.043 0.000 1.195 1597 P CA -0.155 62.958 63.100 0.022 0.000 0.768 1597 P CB 0.261 31.977 31.700 0.028 0.000 0.838 1598 c N 6.832 125.310 118.600 -0.203 0.000 2.369 1598 c HA 0.357 4.969 4.570 0.069 0.000 0.358 1598 c C -0.800 173.180 174.090 -0.183 0.000 1.274 1598 c CA -1.982 54.092 56.329 -0.424 0.000 1.935 1598 c CB 0.169 42.362 42.510 -0.529 0.000 2.431 1598 c HN 0.569 nan 8.230 nan 0.000 0.545 1599 P HA -0.047 nan 4.420 nan 0.000 0.223 1599 P C 0.971 178.253 177.300 -0.030 0.000 1.151 1599 P CA 1.236 64.324 63.100 -0.021 0.000 0.787 1599 P CB 0.231 31.952 31.700 0.036 0.000 0.788 1600 S N -0.931 114.736 115.700 -0.055 0.000 2.444 1600 S HA 0.091 4.603 4.470 0.069 0.000 0.223 1600 S C 0.958 175.535 174.600 -0.038 0.000 1.054 1600 S CA 0.414 58.594 58.200 -0.032 0.000 0.947 1600 S CB -0.178 63.010 63.200 -0.020 0.000 0.850 1600 S HN 0.010 nan 8.310 nan 0.000 0.527 1601 K N 2.326 122.689 120.400 -0.062 0.000 2.159 1601 K HA 0.696 5.058 4.320 0.069 0.000 0.266 1601 K C -0.193 176.376 176.600 -0.053 0.000 0.975 1601 K CA -0.043 56.215 56.287 -0.048 0.000 0.865 1601 K CB 1.081 33.553 32.500 -0.045 0.000 1.087 1601 K HN 0.300 nan 8.250 nan 0.000 0.446 1602 S N 1.157 116.837 115.700 -0.034 0.000 2.592 1602 S HA 0.465 4.976 4.470 0.069 0.000 0.271 1602 S C 1.237 175.821 174.600 -0.027 0.000 1.326 1602 S CA 0.127 58.310 58.200 -0.028 0.000 1.024 1602 S CB 0.028 63.218 63.200 -0.017 0.000 0.921 1602 S HN 0.998 nan 8.310 nan 0.000 0.527 1603 G N -0.208 108.578 108.800 -0.024 0.000 2.257 1603 G HA2 -0.186 3.815 3.960 0.069 0.000 0.267 1603 G HA3 -0.186 3.815 3.960 0.069 0.000 0.267 1603 G C 0.221 175.106 174.900 -0.025 0.000 0.984 1603 G CA 0.754 45.843 45.100 -0.018 0.000 0.626 1603 G HN 0.806 nan 8.290 nan 0.000 0.540 1604 L N 0.443 121.640 121.223 -0.044 0.000 2.375 1604 L HA 0.733 5.115 4.340 0.069 0.000 0.268 1604 L C 0.329 177.154 176.870 -0.076 0.000 1.058 1604 L CA -0.669 54.139 54.840 -0.055 0.000 0.803 1604 L CB 1.757 43.775 42.059 -0.068 0.000 1.212 1604 L HN 0.101 nan 8.230 nan 0.000 0.451 1605 S N -0.735 114.931 115.700 -0.057 0.000 2.532 1605 S HA 0.539 5.050 4.470 0.069 0.000 0.301 1605 S C -0.749 173.835 174.600 -0.027 0.000 1.083 1605 S CA -0.537 57.643 58.200 -0.033 0.000 1.025 1605 S CB 1.306 64.521 63.200 0.024 0.000 1.056 1605 S HN 0.218 nan 8.310 nan 0.000 0.494 1606 Y N 2.448 122.764 120.300 0.027 0.000 2.550 1606 Y HA 0.273 4.861 4.550 0.063 0.000 0.343 1606 Y C 0.754 176.652 175.900 -0.003 0.000 1.245 1606 Y CA 0.641 58.749 58.100 0.013 0.000 1.462 1606 Y CB 0.499 38.975 38.460 0.027 0.000 1.340 1606 Y HN 0.531 nan 8.280 nan 0.000 0.604 1607 K N 0.243 120.745 120.400 0.169 0.000 2.536 1607 K HA 0.668 5.030 4.320 0.069 0.000 0.269 1607 K C -1.649 174.960 176.600 0.014 0.000 0.965 1607 K CA -0.692 55.641 56.287 0.077 0.000 0.860 1607 K CB 1.766 34.280 32.500 0.025 0.000 1.423 1607 K HN 0.522 nan 8.250 nan 0.000 0.438 1608 S N 1.393 117.109 115.700 0.026 0.000 2.519 1608 S HA 0.431 4.943 4.470 0.069 0.000 0.309 1608 S C -1.193 173.355 174.600 -0.086 0.000 1.100 1608 S CA -0.723 57.484 58.200 0.013 0.000 1.059 1608 S CB 1.661 64.926 63.200 0.108 0.000 1.008 1608 S HN 0.363 nan 8.310 nan 0.000 0.478 1609 V N 4.827 124.661 119.914 -0.134 0.000 2.370 1609 V HA 0.488 4.650 4.120 0.069 0.000 0.283 1609 V C -0.531 175.571 176.094 0.013 0.000 1.023 1609 V CA -0.482 61.754 62.300 -0.107 0.000 0.857 1609 V CB 0.939 32.670 31.823 -0.153 0.000 0.985 1609 V HN 0.773 nan 8.190 nan 0.000 0.443 1610 I N 3.811 124.322 120.570 -0.097 0.000 2.382 1610 I HA 0.412 4.624 4.170 0.069 0.000 0.286 1610 I C 0.097 176.045 176.117 -0.282 0.000 1.002 1610 I CA 0.053 61.235 61.300 -0.197 0.000 1.135 1610 I CB 1.703 39.479 38.000 -0.373 0.000 1.288 1610 I HN 0.471 nan 8.210 nan 0.000 0.448 1611 S N 6.158 121.688 115.700 -0.284 0.000 2.456 1611 S HA 0.582 5.094 4.470 0.069 0.000 0.316 1611 S C -0.604 173.778 174.600 -0.365 0.000 1.089 1611 S CA -0.460 57.611 58.200 -0.215 0.000 1.101 1611 S CB 0.489 63.638 63.200 -0.086 0.000 0.995 1611 S HN 0.249 nan 8.310 nan 0.000 0.468 1612 F N 2.520 122.392 119.950 -0.131 0.000 2.415 1612 F HA 0.536 5.071 4.527 0.013 0.000 0.348 1612 F C 0.204 175.865 175.800 -0.232 0.000 1.119 1612 F CA -0.904 56.990 58.000 -0.176 0.000 1.069 1612 F CB 1.186 40.043 39.000 -0.237 0.000 1.124 1612 F HN 0.238 nan 8.300 nan 0.000 0.472 1613 V N 0.635 120.479 119.914 -0.117 0.000 2.604 1613 V HA 0.350 4.512 4.120 0.069 0.000 0.305 1613 V C 0.009 176.076 176.094 -0.047 0.000 1.043 1613 V CA -1.486 60.709 62.300 -0.176 0.000 0.888 1613 V CB 1.146 32.725 31.823 -0.406 0.000 0.995 1613 V HN 0.971 nan 8.190 nan 0.000 0.429 1614 c N 5.188 123.789 118.600 0.002 0.000 2.538 1614 c HA 0.277 4.889 4.570 0.069 0.000 0.408 1614 c C 0.687 174.849 174.090 0.121 0.000 1.421 1614 c CA 0.162 56.531 56.329 0.066 0.000 1.642 1614 c CB -0.806 41.744 42.510 0.067 0.000 2.553 1614 c HN 1.081 nan 8.230 nan 0.000 0.604 1615 R N 6.839 127.420 120.500 0.134 0.000 2.371 1615 R HA 0.308 4.690 4.340 0.069 0.000 0.312 1615 R C -1.867 174.495 176.300 0.103 0.000 0.980 1615 R CA -1.299 54.891 56.100 0.149 0.000 0.867 1615 R CB 1.272 31.686 30.300 0.190 0.000 1.163 1615 R HN 0.566 nan 8.270 nan 0.000 0.492 1616 P HA -0.142 nan 4.420 nan 0.000 0.216 1616 P C 0.456 177.792 177.300 0.060 0.000 1.153 1616 P CA 1.396 64.534 63.100 0.063 0.000 0.858 1616 P CB 0.078 31.808 31.700 0.051 0.000 0.789 1623 R N 1.808 122.037 120.500 -0.451 0.000 2.561 1623 R HA 0.501 4.882 4.340 0.069 0.000 0.297 1623 R C -2.634 173.001 176.300 -1.108 0.000 0.969 1623 R CA -1.293 54.358 56.100 -0.749 0.000 0.879 1623 R CB 1.657 31.775 30.300 -0.304 0.000 1.178 1623 R HN -0.077 nan 8.270 nan 0.000 0.445 1624 P HA 0.096 nan 4.420 nan 0.000 0.272 1624 P C -0.853 176.266 177.300 -0.302 0.000 1.223 1624 P CA 0.055 62.659 63.100 -0.827 0.000 0.784 1624 P CB 0.900 32.184 31.700 -0.694 0.000 0.923 1625 M N 1.900 121.456 119.600 -0.073 0.000 2.465 1625 M HA 0.268 4.789 4.480 0.069 0.000 0.316 1625 M C -0.351 176.051 176.300 0.170 0.000 1.121 1625 M CA -1.139 54.186 55.300 0.041 0.000 0.934 1625 M CB 2.241 34.848 32.600 0.012 0.000 1.692 1625 M HN 0.198 nan 8.290 nan 0.000 0.444 1626 L N 5.278 126.573 121.223 0.120 0.000 2.325 1626 L HA 0.291 4.673 4.340 0.069 0.000 0.284 1626 L C 0.534 177.341 176.870 -0.105 0.000 1.089 1626 L CA 0.428 55.158 54.840 -0.183 0.000 0.836 1626 L CB 0.043 41.990 42.059 -0.188 0.000 1.184 1626 L HN 0.781 nan 8.230 nan 0.000 0.444 1627 I N 0.800 121.306 120.570 -0.107 0.000 3.462 1627 I HA 0.332 4.544 4.170 0.069 0.000 0.290 1627 I C 0.620 176.722 176.117 -0.024 0.000 1.236 1627 I CA 0.091 61.370 61.300 -0.035 0.000 1.418 1627 I CB 0.185 38.178 38.000 -0.011 0.000 1.102 1627 I HN 0.594 nan 8.210 nan 0.000 0.441 1628 S N 0.715 116.406 115.700 -0.014 0.000 2.542 1628 S HA 0.557 5.069 4.470 0.069 0.000 0.276 1628 S C -1.522 173.138 174.600 0.101 0.000 1.148 1628 S CA -0.673 57.559 58.200 0.054 0.000 0.886 1628 S CB 2.021 65.251 63.200 0.049 0.000 1.109 1628 S HN 0.310 nan 8.310 nan 0.000 0.458 1629 L N 3.760 125.051 121.223 0.114 0.000 2.316 1629 L HA 0.547 4.928 4.340 0.069 0.000 0.280 1629 L C -0.841 176.127 176.870 0.162 0.000 1.006 1629 L CA -0.441 54.480 54.840 0.135 0.000 0.836 1629 L CB 1.068 43.230 42.059 0.172 0.000 1.221 1629 L HN 0.663 nan 8.230 nan 0.000 0.418 1630 D N 4.433 124.956 120.400 0.205 0.000 2.352 1630 D HA 0.050 4.732 4.640 0.069 0.000 0.245 1630 D C 0.646 177.017 176.300 0.119 0.000 1.224 1630 D CA 0.054 54.170 54.000 0.194 0.000 0.879 1630 D CB 1.224 42.229 40.800 0.341 0.000 1.057 1630 D HN 0.543 nan 8.370 nan 0.000 0.491 1631 K N 2.415 122.868 120.400 0.089 0.000 2.365 1631 K HA -0.155 4.207 4.320 0.069 0.000 0.199 1631 K C 1.781 178.401 176.600 0.033 0.000 1.045 1631 K CA 0.546 56.870 56.287 0.061 0.000 0.962 1631 K CB 0.312 32.844 32.500 0.054 0.000 0.759 1631 K HN 0.383 nan 8.250 nan 0.000 0.469 1632 Q N 0.558 120.383 119.800 0.042 0.000 2.123 1632 Q HA -0.096 4.286 4.340 0.069 0.000 0.199 1632 Q C 1.477 177.489 176.000 0.020 0.000 0.966 1632 Q CA 2.090 57.910 55.803 0.028 0.000 0.845 1632 Q CB 0.008 28.767 28.738 0.035 0.000 0.907 1632 Q HN 0.185 nan 8.270 nan 0.000 0.439 1633 T N -4.568 110.007 114.554 0.035 0.000 3.040 1633 T HA 0.250 4.642 4.350 0.069 0.000 0.266 1633 T C 0.546 175.237 174.700 -0.015 0.000 1.005 1633 T CA 0.170 62.282 62.100 0.018 0.000 0.906 1633 T CB -0.495 68.403 68.868 0.051 0.000 1.082 1633 T HN 0.358 nan 8.240 nan 0.000 0.531 1634 c N 1.984 120.575 118.600 -0.016 0.000 4.454 1634 c HA -0.113 4.499 4.570 0.069 0.000 0.301 1634 c C 0.441 174.538 174.090 0.012 0.000 1.366 1634 c CA 0.418 56.711 56.329 -0.060 0.000 2.016 1634 c CB -3.235 39.135 42.510 -0.233 0.000 1.253 1634 c HN 0.735 nan 8.230 nan 0.000 0.770 1635 T N 1.404 115.949 114.554 -0.015 0.000 2.779 1635 T HA 0.606 4.998 4.350 0.069 0.000 0.280 1635 T C -0.144 174.395 174.700 -0.269 0.000 0.987 1635 T CA -0.482 61.499 62.100 -0.198 0.000 0.966 1635 T CB 1.291 69.905 68.868 -0.423 0.000 0.933 1635 T HN 0.141 nan 8.240 nan 0.000 0.442 1636 L N 3.726 124.778 121.223 -0.285 0.000 2.276 1636 L HA 0.483 4.865 4.340 0.069 0.000 0.286 1636 L C -0.580 175.931 176.870 -0.598 0.000 1.061 1636 L CA -0.057 54.561 54.840 -0.371 0.000 0.807 1636 L CB 0.028 41.861 42.059 -0.376 0.000 1.177 1636 L HN 0.560 nan 8.230 nan 0.000 0.429 1637 F N 3.730 123.472 119.950 -0.347 0.000 2.427 1637 F HA 0.541 5.111 4.527 0.071 0.000 0.346 1637 F C -0.158 175.380 175.800 -0.437 0.000 1.120 1637 F CA -0.274 57.573 58.000 -0.256 0.000 1.033 1637 F CB 0.826 39.740 39.000 -0.143 0.000 1.126 1637 F HN 0.172 nan 8.300 nan 0.000 0.462 1638 F N 1.077 121.045 119.950 0.030 0.000 2.522 1638 F HA 0.645 5.205 4.527 0.055 0.000 0.324 1638 F C 0.051 175.800 175.800 -0.084 0.000 1.077 1638 F CA -0.821 57.147 58.000 -0.054 0.000 0.944 1638 F CB 2.192 41.108 39.000 -0.141 0.000 1.175 1638 F HN 0.372 nan 8.300 nan 0.000 0.468 1639 S N 1.180 116.945 115.700 0.108 0.000 2.542 1639 S HA 0.640 5.152 4.470 0.069 0.000 0.293 1639 S C -1.970 172.643 174.600 0.021 0.000 1.089 1639 S CA -0.658 57.539 58.200 -0.005 0.000 0.961 1639 S CB 2.149 65.361 63.200 0.019 0.000 1.062 1639 S HN 0.691 nan 8.310 nan 0.000 0.483 1640 W N 3.677 124.786 121.300 -0.318 0.000 2.687 1640 W HA 0.365 5.061 4.660 0.061 0.000 0.328 1640 W C -1.390 175.028 176.519 -0.167 0.000 1.012 1640 W CA -0.843 56.374 57.345 -0.214 0.000 1.262 1640 W CB 0.713 29.957 29.460 -0.361 0.000 1.331 1640 W HN 0.848 nan 8.180 nan 0.000 0.433 1641 H N 4.037 123.312 119.070 0.343 0.000 2.782 1641 H HA 0.296 4.898 4.556 0.077 0.000 0.285 1641 H C 0.134 175.653 175.328 0.317 0.000 1.093 1641 H CA 0.500 56.691 56.048 0.239 0.000 1.410 1641 H CB 1.485 31.324 29.762 0.129 0.000 1.439 1641 H HN 0.153 nan 8.280 nan 0.000 0.469 1642 T N 3.514 118.222 114.554 0.258 0.000 2.933 1642 T HA 0.165 4.557 4.350 0.069 0.000 0.305 1642 T C -1.924 172.835 174.700 0.097 0.000 1.092 1642 T CA -2.097 60.097 62.100 0.158 0.000 1.008 1642 T CB 1.814 70.647 68.868 -0.059 0.000 1.102 1642 T HN 0.218 nan 8.240 nan 0.000 0.469 1643 P HA -0.026 nan 4.420 nan 0.000 0.218 1643 P C 1.597 178.941 177.300 0.073 0.000 1.146 1643 P CA 0.919 64.067 63.100 0.080 0.000 0.813 1643 P CB 0.022 31.765 31.700 0.073 0.000 0.778 1644 L N -1.173 120.066 121.223 0.027 0.000 2.456 1644 L HA -0.022 4.359 4.340 0.069 0.000 0.224 1644 L C 2.228 179.170 176.870 0.119 0.000 1.148 1644 L CA 0.918 55.776 54.840 0.030 0.000 0.825 1644 L CB -0.719 41.279 42.059 -0.103 0.000 0.937 1644 L HN -0.049 nan 8.230 nan 0.000 0.450 1645 A N -1.710 121.156 122.820 0.078 0.000 2.308 1645 A HA 0.120 4.482 4.320 0.069 0.000 0.217 1645 A C 0.650 178.350 177.584 0.194 0.000 1.216 1645 A CA -0.307 51.757 52.037 0.045 0.000 0.864 1645 A CB -0.382 18.588 19.000 -0.051 0.000 0.902 1645 A HN 0.363 nan 8.150 nan 0.000 0.499 1646 c N 1.112 119.851 118.600 0.231 0.000 2.415 1646 c HA 0.429 5.040 4.570 0.069 0.000 0.369 1646 c C 0.584 174.756 174.090 0.137 0.000 1.279 1646 c CA -0.567 55.866 56.329 0.173 0.000 1.886 1646 c CB -0.237 42.336 42.510 0.105 0.000 2.468 1646 c HN 0.664 nan 8.230 nan 0.000 0.553 1647 E N 3.606 123.809 120.200 0.005 0.000 2.152 1647 E HA 0.371 4.762 4.350 0.069 0.000 0.285 1647 E C -0.011 176.440 176.600 -0.248 0.000 1.043 1647 E CA 0.084 56.203 56.400 -0.469 0.000 0.839 1647 E CB 0.297 29.833 29.700 -0.272 0.000 1.069 1647 E HN 0.753 nan 8.360 nan 0.000 0.399 1648 Q N 0.000 119.686 119.800 -0.190 0.000 2.315 1648 Q HA 0.000 4.382 4.340 0.069 0.000 0.214 1648 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1648 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 1648 Q HN 0.000 nan 8.270 nan 0.000 0.481