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 1gp0_1_A DATA FIRST_RESID 1515 DATA SEQUENCE DcQVTNPSTG HLFDLSSLSG RAGFTAAYSE KGLVYMSIcG ENENcPPGVG DATA SEQUENCE AcFGQTRISV GKANKRLRYV DQVLQLVYKD GSPcPSKSGL SYKSVISFVc DATA SEQUENCE RPEAGPTNRP MLISLDKQTc TLFFSWHTPL AcE 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 1515 D HA 0.000 nan 4.640 nan 0.000 0.175 1515 D C 0.000 176.300 176.300 -0.001 0.000 2.045 1515 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1515 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 1516 c N 1.368 119.970 118.600 0.005 0.000 4.350 1516 c HA -0.185 4.399 4.570 0.024 0.000 0.302 1516 c C 0.097 174.169 174.090 -0.029 0.000 1.390 1516 c CA 1.604 57.925 56.329 -0.013 0.000 2.016 1516 c CB -2.152 40.346 42.510 -0.021 0.000 1.271 1516 c HN 0.714 nan 8.230 nan 0.000 0.760 1517 Q N -0.523 119.276 119.800 -0.003 0.000 2.421 1517 Q HA 0.886 5.240 4.340 0.024 0.000 0.280 1517 Q C -0.961 175.070 176.000 0.051 0.000 1.085 1517 Q CA -0.910 54.903 55.803 0.017 0.000 0.807 1517 Q CB 2.518 31.257 28.738 0.002 0.000 1.405 1517 Q HN 0.468 nan 8.270 nan 0.000 0.419 1518 V N 0.557 120.538 119.914 0.112 0.000 3.120 1518 V HA 0.689 4.823 4.120 0.024 0.000 0.303 1518 V C -1.369 174.855 176.094 0.215 0.000 1.238 1518 V CA -0.124 62.261 62.300 0.140 0.000 1.008 1518 V CB 2.777 34.691 31.823 0.151 0.000 1.064 1518 V HN 1.071 nan 8.190 nan 0.000 0.434 1519 T N 1.317 115.946 114.554 0.125 0.000 2.888 1519 T HA 0.487 4.851 4.350 0.024 0.000 0.284 1519 T C -0.352 174.319 174.700 -0.049 0.000 1.017 1519 T CA -0.631 61.508 62.100 0.064 0.000 1.022 1519 T CB 1.373 70.227 68.868 -0.024 0.000 1.013 1519 T HN 0.752 nan 8.240 nan 0.000 0.465 1520 N N 2.754 121.373 118.700 -0.135 0.000 2.420 1520 N HA 0.225 4.979 4.740 0.024 0.000 0.262 1520 N C -1.790 173.555 175.510 -0.275 0.000 1.144 1520 N CA -2.206 50.507 53.050 -0.562 0.000 0.952 1520 N CB 1.101 39.379 38.487 -0.349 0.000 1.081 1520 N HN 0.310 nan 8.380 nan 0.000 0.480 1521 P HA -0.100 nan 4.420 nan 0.000 0.221 1521 P C 0.638 177.901 177.300 -0.061 0.000 1.145 1521 P CA 1.184 64.229 63.100 -0.091 0.000 0.795 1521 P CB 0.193 31.871 31.700 -0.038 0.000 0.775 1522 S N -3.284 112.374 115.700 -0.071 0.000 2.540 1522 S HA 0.083 4.567 4.470 0.024 0.000 0.218 1522 S C 1.333 175.917 174.600 -0.027 0.000 0.977 1522 S CA 0.726 58.908 58.200 -0.030 0.000 0.918 1522 S CB -0.915 62.284 63.200 -0.002 0.000 0.806 1522 S HN 0.247 nan 8.310 nan 0.000 0.496 1523 T N -4.191 110.338 114.554 -0.042 0.000 2.993 1523 T HA 0.516 4.880 4.350 0.024 0.000 0.260 1523 T C 1.558 176.240 174.700 -0.030 0.000 0.939 1523 T CA 0.658 62.742 62.100 -0.026 0.000 0.886 1523 T CB 0.020 68.877 68.868 -0.017 0.000 1.209 1523 T HN 1.129 nan 8.240 nan 0.000 0.518 1524 G N 1.761 110.531 108.800 -0.049 0.000 2.184 1524 G HA2 -0.291 3.684 3.960 0.024 0.000 0.264 1524 G HA3 -0.291 3.684 3.960 0.024 0.000 0.264 1524 G C -0.030 174.817 174.900 -0.089 0.000 0.975 1524 G CA 0.329 45.392 45.100 -0.061 0.000 0.642 1524 G HN 0.972 nan 8.290 nan 0.000 0.536 1525 H N 0.713 119.663 119.070 -0.200 0.000 2.964 1525 H HA 0.311 4.881 4.556 0.023 0.000 0.328 1525 H C -0.029 175.063 175.328 -0.392 0.000 1.030 1525 H CA 0.067 55.923 56.048 -0.320 0.000 1.445 1525 H CB 0.651 30.157 29.762 -0.426 0.000 1.449 1525 H HN 0.203 nan 8.280 nan 0.000 0.581 1526 L N 7.552 128.322 121.223 -0.756 0.000 2.264 1526 L HA 0.248 4.603 4.340 0.024 0.000 0.289 1526 L C -1.252 175.288 176.870 -0.550 0.000 1.044 1526 L CA -0.326 54.237 54.840 -0.462 0.000 0.807 1526 L CB -0.253 41.623 42.059 -0.306 0.000 1.192 1526 L HN 0.458 nan 8.230 nan 0.000 0.425 1527 F N 3.647 123.556 119.950 -0.069 0.000 2.408 1527 F HA 0.307 4.849 4.527 0.025 0.000 0.344 1527 F C 0.320 176.075 175.800 -0.074 0.000 1.112 1527 F CA -0.485 57.511 58.000 -0.008 0.000 1.096 1527 F CB 1.292 40.330 39.000 0.063 0.000 1.129 1527 F HN 0.461 nan 8.300 nan 0.000 0.486 1528 D N 3.984 124.427 120.400 0.071 0.000 2.549 1528 D HA 0.334 4.988 4.640 0.024 0.000 0.251 1528 D C -0.308 175.953 176.300 -0.065 0.000 1.153 1528 D CA -0.295 53.696 54.000 -0.015 0.000 0.861 1528 D CB 1.035 41.808 40.800 -0.044 0.000 1.207 1528 D HN 0.506 nan 8.370 nan 0.000 0.543 1529 L N 2.884 124.031 121.223 -0.126 0.000 2.769 1529 L HA 0.103 4.458 4.340 0.024 0.000 0.240 1529 L C 1.922 178.710 176.870 -0.137 0.000 1.163 1529 L CA -0.018 54.685 54.840 -0.230 0.000 0.962 1529 L CB 0.005 41.789 42.059 -0.458 0.000 1.258 1529 L HN 0.390 nan 8.230 nan 0.000 0.513 1530 S N -0.802 114.855 115.700 -0.072 0.000 2.442 1530 S HA -0.178 4.307 4.470 0.024 0.000 0.236 1530 S C 2.125 176.722 174.600 -0.005 0.000 1.007 1530 S CA 1.168 59.351 58.200 -0.028 0.000 0.965 1530 S CB -0.356 62.833 63.200 -0.019 0.000 0.773 1530 S HN 0.551 nan 8.310 nan 0.000 0.504 1531 S N 1.586 117.276 115.700 -0.018 0.000 2.507 1531 S HA 0.140 4.625 4.470 0.024 0.000 0.235 1531 S C 1.480 176.121 174.600 0.069 0.000 0.988 1531 S CA 0.601 58.810 58.200 0.015 0.000 0.944 1531 S CB -0.703 62.496 63.200 -0.001 0.000 0.762 1531 S HN 0.609 nan 8.310 nan 0.000 0.526 1532 L N 1.927 123.183 121.223 0.054 0.000 2.640 1532 L HA 0.259 4.613 4.340 0.024 0.000 0.230 1532 L C 1.325 178.385 176.870 0.317 0.000 1.123 1532 L CA -0.087 54.884 54.840 0.218 0.000 0.900 1532 L CB -0.220 41.816 42.059 -0.040 0.000 1.146 1532 L HN 0.380 nan 8.230 nan 0.000 0.484 1533 S N -0.220 115.573 115.700 0.156 0.000 2.640 1533 S HA 0.724 5.209 4.470 0.024 0.000 0.262 1533 S C 0.422 175.077 174.600 0.091 0.000 1.232 1533 S CA 0.191 58.471 58.200 0.133 0.000 0.988 1533 S CB 1.426 64.667 63.200 0.068 0.000 1.034 1533 S HN 0.331 nan 8.310 nan 0.000 0.569 1534 G N -0.084 108.747 108.800 0.052 0.000 2.539 1534 G HA2 -0.059 3.915 3.960 0.024 0.000 0.686 1534 G HA3 -0.059 3.915 3.960 0.024 0.000 0.686 1534 G C -0.064 174.820 174.900 -0.027 0.000 1.258 1534 G CA -0.449 44.653 45.100 0.003 0.000 0.846 1534 G HN 0.681 nan 8.290 nan 0.000 0.647 1535 R N 0.599 121.072 120.500 -0.045 0.000 2.235 1535 R HA 0.186 4.540 4.340 0.024 0.000 0.213 1535 R C 2.946 179.187 176.300 -0.100 0.000 1.059 1535 R CA 1.556 57.618 56.100 -0.064 0.000 0.997 1535 R CB -0.131 30.133 30.300 -0.060 0.000 0.884 1535 R HN 0.746 nan 8.270 nan 0.000 0.462 1536 A N 1.295 124.042 122.820 -0.121 0.000 1.873 1536 A HA 0.105 4.439 4.320 0.024 0.000 0.215 1536 A C 1.435 178.871 177.584 -0.247 0.000 1.186 1536 A CA 1.356 53.297 52.037 -0.159 0.000 0.616 1536 A CB -0.848 18.064 19.000 -0.147 0.000 0.823 1536 A HN 0.444 nan 8.150 nan 0.000 0.442 1537 G N -1.854 106.706 108.800 -0.401 0.000 2.575 1537 G HA2 -0.152 3.823 3.960 0.024 0.000 0.267 1537 G HA3 -0.152 3.823 3.960 0.024 0.000 0.267 1537 G C -0.083 174.159 174.900 -1.096 0.000 1.264 1537 G CA 0.378 45.086 45.100 -0.655 0.000 0.935 1537 G HN 0.932 nan 8.290 nan 0.000 0.568 1538 F N -0.733 119.281 119.950 0.107 0.000 2.726 1538 F HA 0.748 5.288 4.527 0.022 0.000 0.324 1538 F C 0.634 176.455 175.800 0.034 0.000 1.140 1538 F CA -0.062 57.971 58.000 0.054 0.000 0.964 1538 F CB 1.986 40.970 39.000 -0.027 0.000 1.399 1538 F HN 0.902 nan 8.300 nan 0.000 0.491 1539 T N -0.939 113.712 114.554 0.161 0.000 2.916 1539 T HA 0.905 5.269 4.350 0.024 0.000 0.292 1539 T C -1.216 173.467 174.700 -0.028 0.000 1.055 1539 T CA -0.859 61.250 62.100 0.015 0.000 1.009 1539 T CB 1.832 70.657 68.868 -0.072 0.000 1.118 1539 T HN 1.014 nan 8.240 nan 0.000 0.497 1540 A N 1.117 123.920 122.820 -0.028 0.000 2.393 1540 A HA 0.893 5.228 4.320 0.024 0.000 0.306 1540 A C 0.204 177.820 177.584 0.054 0.000 1.050 1540 A CA -0.769 51.279 52.037 0.019 0.000 0.724 1540 A CB 1.078 20.166 19.000 0.147 0.000 1.248 1540 A HN 1.554 nan 8.150 nan 0.000 0.424 1541 A N 1.114 123.960 122.820 0.043 0.000 2.462 1541 A HA 0.512 4.846 4.320 0.024 0.000 0.243 1541 A C -0.691 176.978 177.584 0.143 0.000 1.076 1541 A CA 0.248 52.320 52.037 0.060 0.000 0.773 1541 A CB -0.118 18.892 19.000 0.016 0.000 1.010 1541 A HN 1.558 nan 8.150 nan 0.000 0.493 1542 Y N 2.661 122.968 120.300 0.012 0.000 2.406 1542 Y HA 0.456 5.021 4.550 0.025 0.000 0.340 1542 Y C 0.492 176.401 175.900 0.014 0.000 0.975 1542 Y CA 0.209 58.331 58.100 0.038 0.000 1.056 1542 Y CB 1.326 39.854 38.460 0.113 0.000 1.210 1542 Y HN 1.946 nan 8.280 nan 0.000 0.448 1543 S N 3.017 118.367 115.700 -0.583 0.000 3.245 1543 S HA -0.274 4.210 4.470 0.024 0.000 0.631 1543 S C 0.718 175.184 174.600 -0.223 0.000 2.821 1543 S CA 1.075 58.976 58.200 -0.498 0.000 3.266 1543 S CB -0.838 61.950 63.200 -0.685 0.000 0.314 1543 S HN 0.792 nan 8.310 nan 0.000 1.621 1544 E N 1.123 121.219 120.200 -0.174 0.000 2.112 1544 E HA 0.154 4.518 4.350 0.024 0.000 0.190 1544 E C 1.700 178.263 176.600 -0.062 0.000 0.979 1544 E CA 1.264 57.606 56.400 -0.098 0.000 0.814 1544 E CB -0.276 29.375 29.700 -0.082 0.000 0.762 1544 E HN 0.675 nan 8.360 nan 0.000 0.460 1545 K N 0.165 120.533 120.400 -0.053 0.000 2.481 1545 K HA 0.221 4.555 4.320 0.024 0.000 0.210 1545 K C 0.758 177.359 176.600 0.002 0.000 1.161 1545 K CA 0.256 56.531 56.287 -0.021 0.000 1.023 1545 K CB 1.739 34.230 32.500 -0.016 0.000 0.971 1545 K HN 0.037 nan 8.250 nan 0.000 0.577 1546 G N 1.438 110.251 108.800 0.021 0.000 2.543 1546 G HA2 0.542 4.516 3.960 0.024 0.000 0.290 1546 G HA3 0.542 4.516 3.960 0.024 0.000 0.290 1546 G C -0.468 174.509 174.900 0.129 0.000 1.310 1546 G CA -0.376 44.787 45.100 0.104 0.000 1.025 1546 G HN 0.094 nan 8.290 nan 0.000 0.502 1547 L N -3.530 117.771 121.223 0.131 0.000 2.600 1547 L HA 0.818 5.172 4.340 0.024 0.000 0.257 1547 L C -1.013 175.852 176.870 -0.008 0.000 1.048 1547 L CA -1.230 53.635 54.840 0.041 0.000 0.869 1547 L CB 1.601 43.572 42.059 -0.146 0.000 1.482 1547 L HN 0.384 nan 8.230 nan 0.000 0.408 1548 V N 1.111 120.990 119.914 -0.058 0.000 2.448 1548 V HA 0.492 4.626 4.120 0.024 0.000 0.295 1548 V C -0.967 175.031 176.094 -0.159 0.000 1.025 1548 V CA -0.272 61.963 62.300 -0.107 0.000 0.859 1548 V CB 1.350 33.166 31.823 -0.012 0.000 0.988 1548 V HN 0.625 nan 8.190 nan 0.000 0.431 1549 Y N 5.821 126.099 120.300 -0.037 0.000 2.304 1549 Y HA 0.698 5.261 4.550 0.022 0.000 0.328 1549 Y C 0.496 176.356 175.900 -0.066 0.000 1.123 1549 Y CA -0.494 57.585 58.100 -0.036 0.000 1.218 1549 Y CB 1.290 39.730 38.460 -0.033 0.000 1.207 1549 Y HN 0.641 nan 8.280 nan 0.000 0.495 1550 M N 0.538 120.219 119.600 0.135 0.000 2.413 1550 M HA 0.694 5.189 4.480 0.024 0.000 0.287 1550 M C -1.519 174.885 176.300 0.174 0.000 1.186 1550 M CA -0.682 54.666 55.300 0.081 0.000 0.927 1550 M CB 2.321 34.862 32.600 -0.099 0.000 1.715 1550 M HN 0.343 nan 8.290 nan 0.000 0.478 1551 S N 2.004 117.818 115.700 0.190 0.000 2.607 1551 S HA 0.793 5.277 4.470 0.024 0.000 0.303 1551 S C -0.699 174.117 174.600 0.360 0.000 1.086 1551 S CA -0.773 57.565 58.200 0.229 0.000 0.995 1551 S CB 1.628 64.884 63.200 0.095 0.000 1.084 1551 S HN 0.599 nan 8.310 nan 0.000 0.507 1552 I N 1.635 122.436 120.570 0.385 0.000 2.339 1552 I HA 0.303 4.488 4.170 0.024 0.000 0.290 1552 I C 0.383 176.663 176.117 0.273 0.000 0.994 1552 I CA -0.431 61.103 61.300 0.390 0.000 1.191 1552 I CB 0.091 38.336 38.000 0.408 0.000 1.343 1552 I HN 0.884 nan 8.210 nan 0.000 0.458 1553 c N 4.299 123.087 118.600 0.313 0.000 4.456 1553 c HA -0.012 4.572 4.570 0.024 0.000 0.288 1553 c C 0.918 175.062 174.090 0.090 0.000 1.374 1553 c CA 0.705 57.148 56.329 0.189 0.000 1.956 1553 c CB -2.295 40.280 42.510 0.109 0.000 1.255 1553 c HN 1.180 nan 8.230 nan 0.000 0.788 1554 G N -0.753 108.080 108.800 0.054 0.000 2.356 1554 G HA2 0.536 4.510 3.960 0.024 0.000 0.294 1554 G HA3 0.536 4.510 3.960 0.024 0.000 0.294 1554 G C -0.871 173.980 174.900 -0.083 0.000 1.423 1554 G CA -0.039 45.040 45.100 -0.035 0.000 0.806 1554 G HN 0.713 nan 8.290 nan 0.000 0.527 1555 E N -0.241 119.900 120.200 -0.098 0.000 2.408 1555 E HA 0.249 4.614 4.350 0.024 0.000 0.259 1555 E C -0.412 176.148 176.600 -0.067 0.000 1.110 1555 E CA -0.590 55.746 56.400 -0.106 0.000 0.929 1555 E CB 1.108 30.751 29.700 -0.096 0.000 0.971 1555 E HN 0.397 nan 8.360 nan 0.000 0.438 1556 N N 0.984 119.643 118.700 -0.069 0.000 2.399 1556 N HA -0.039 4.715 4.740 0.024 0.000 0.295 1556 N C 0.562 176.010 175.510 -0.103 0.000 1.048 1556 N CA -0.249 52.761 53.050 -0.067 0.000 0.886 1556 N CB 1.353 39.819 38.487 -0.036 0.000 1.185 1556 N HN 0.759 nan 8.380 nan 0.000 0.487 1557 E N 2.291 122.418 120.200 -0.122 0.000 2.338 1557 E HA -0.118 4.246 4.350 0.024 0.000 0.197 1557 E C 0.062 176.551 176.600 -0.185 0.000 1.007 1557 E CA 0.940 57.260 56.400 -0.133 0.000 0.849 1557 E CB -0.013 29.615 29.700 -0.121 0.000 0.774 1557 E HN 0.492 nan 8.360 nan 0.000 0.506 1558 N N 0.109 118.639 118.700 -0.284 0.000 2.336 1558 N HA 0.071 4.825 4.740 0.024 0.000 0.189 1558 N C -0.099 175.253 175.510 -0.263 0.000 1.113 1558 N CA 0.166 52.958 53.050 -0.429 0.000 0.858 1558 N CB 0.303 38.144 38.487 -1.077 0.000 0.970 1558 N HN 0.164 nan 8.380 nan 0.000 0.471 1559 c N 0.856 119.362 118.600 -0.156 0.000 2.407 1559 c HA 0.516 5.100 4.570 0.024 0.000 0.366 1559 c C -1.967 172.083 174.090 -0.066 0.000 1.213 1559 c CA -1.291 54.992 56.329 -0.077 0.000 2.011 1559 c CB 1.510 43.988 42.510 -0.054 0.000 2.306 1559 c HN 0.132 nan 8.230 nan 0.000 0.527 1560 P HA 0.186 nan 4.420 nan 0.000 0.271 1560 P C -2.610 174.661 177.300 -0.049 0.000 1.233 1560 P CA -0.519 62.558 63.100 -0.037 0.000 0.789 1560 P CB -0.388 31.299 31.700 -0.022 0.000 0.951 1561 P HA 0.020 nan 4.420 nan 0.000 0.264 1561 P C 0.964 178.231 177.300 -0.055 0.000 1.183 1561 P CA 1.490 64.561 63.100 -0.048 0.000 0.763 1561 P CB -0.034 31.643 31.700 -0.037 0.000 0.807 1562 G N 1.310 110.069 108.800 -0.069 0.000 2.212 1562 G HA2 -0.235 3.739 3.960 0.024 0.000 0.266 1562 G HA3 -0.235 3.739 3.960 0.024 0.000 0.266 1562 G C 0.135 174.962 174.900 -0.122 0.000 0.978 1562 G CA -0.035 45.013 45.100 -0.087 0.000 0.632 1562 G HN 0.538 nan 8.290 nan 0.000 0.537 1563 V N 1.106 120.955 119.914 -0.109 0.000 2.432 1563 V HA 0.586 4.720 4.120 0.024 0.000 0.275 1563 V C 1.645 177.645 176.094 -0.156 0.000 1.043 1563 V CA 0.682 62.908 62.300 -0.124 0.000 0.925 1563 V CB 1.310 33.087 31.823 -0.076 0.000 0.985 1563 V HN 0.474 nan 8.190 nan 0.000 0.466 1564 G N 3.383 112.031 108.800 -0.254 0.000 2.603 1564 G HA2 0.447 4.421 3.960 0.024 0.000 0.214 1564 G HA3 0.447 4.421 3.960 0.024 0.000 0.214 1564 G C 0.395 175.315 174.900 0.033 0.000 1.140 1564 G CA 0.783 45.733 45.100 -0.250 0.000 0.800 1564 G HN 0.974 nan 8.290 nan 0.000 0.533 1565 A N -0.899 121.933 122.820 0.021 0.000 2.488 1565 A HA 0.630 4.964 4.320 0.024 0.000 0.298 1565 A C -0.704 176.814 177.584 -0.109 0.000 1.044 1565 A CA -0.142 51.882 52.037 -0.023 0.000 0.693 1565 A CB 0.744 19.707 19.000 -0.062 0.000 1.272 1565 A HN 1.101 nan 8.150 nan 0.000 0.402 1566 c N -0.593 117.934 118.600 -0.122 0.000 3.239 1566 c HA 0.845 5.429 4.570 0.024 0.000 0.317 1566 c C -0.870 173.111 174.090 -0.182 0.000 1.310 1566 c CA -1.290 54.933 56.329 -0.177 0.000 1.371 1566 c CB 0.008 42.504 42.510 -0.023 0.000 1.714 1566 c HN 0.768 nan 8.230 nan 0.000 0.473 1567 F N 2.031 121.917 119.950 -0.107 0.000 2.538 1567 F HA 0.448 4.990 4.527 0.026 0.000 0.371 1567 F C 1.723 177.516 175.800 -0.011 0.000 1.087 1567 F CA 1.336 59.247 58.000 -0.148 0.000 1.250 1567 F CB 0.617 39.489 39.000 -0.214 0.000 1.110 1567 F HN 0.985 nan 8.300 nan 0.000 0.570 1568 G N 1.596 110.482 108.800 0.143 0.000 2.422 1568 G HA2 -0.255 3.719 3.960 0.024 0.000 0.218 1568 G HA3 -0.255 3.719 3.960 0.024 0.000 0.218 1568 G C 1.370 176.383 174.900 0.188 0.000 1.140 1568 G CA 0.432 45.613 45.100 0.134 0.000 0.775 1568 G HN 0.581 nan 8.290 nan 0.000 0.545 1569 Q N 0.639 120.523 119.800 0.139 0.000 2.224 1569 Q HA -0.034 4.321 4.340 0.024 0.000 0.203 1569 Q C 2.395 178.452 176.000 0.095 0.000 0.970 1569 Q CA 2.140 58.003 55.803 0.100 0.000 0.865 1569 Q CB -0.125 28.651 28.738 0.064 0.000 0.922 1569 Q HN 0.535 nan 8.270 nan 0.000 0.445 1570 T N -4.630 109.994 114.554 0.117 0.000 2.958 1570 T HA 0.279 4.643 4.350 0.024 0.000 0.256 1570 T C 0.278 175.043 174.700 0.107 0.000 0.983 1570 T CA -0.045 62.112 62.100 0.095 0.000 0.924 1570 T CB 0.418 69.333 68.868 0.078 0.000 1.136 1570 T HN 0.144 nan 8.240 nan 0.000 0.506 1571 R N 0.232 120.818 120.500 0.144 0.000 3.989 1571 R HA -0.095 4.260 4.340 0.024 0.000 0.377 1571 R C -0.180 176.172 176.300 0.088 0.000 1.158 1571 R CA 0.316 56.484 56.100 0.115 0.000 1.035 1571 R CB -3.064 27.276 30.300 0.066 0.000 1.557 1571 R HN 0.586 nan 8.270 nan 0.000 0.551 1572 I N 1.327 121.975 120.570 0.130 0.000 2.588 1572 I HA -0.006 4.178 4.170 0.024 0.000 0.283 1572 I C 1.303 177.447 176.117 0.046 0.000 1.119 1572 I CA 0.226 61.598 61.300 0.120 0.000 1.419 1572 I CB 0.938 39.048 38.000 0.185 0.000 1.394 1572 I HN 0.041 nan 8.210 nan 0.000 0.562 1573 S N 5.239 120.947 115.700 0.013 0.000 2.533 1573 S HA 0.131 4.615 4.470 0.024 0.000 0.282 1573 S C 0.600 175.126 174.600 -0.123 0.000 1.304 1573 S CA -0.743 57.427 58.200 -0.051 0.000 1.063 1573 S CB 0.617 63.813 63.200 -0.007 0.000 0.881 1573 S HN 0.490 nan 8.310 nan 0.000 0.493 1574 V N 2.115 121.888 119.914 -0.236 0.000 3.121 1574 V HA 0.745 4.879 4.120 0.024 0.000 0.344 1574 V C 0.566 176.638 176.094 -0.037 0.000 1.390 1574 V CA 0.205 62.344 62.300 -0.267 0.000 1.177 1574 V CB -0.531 30.920 31.823 -0.620 0.000 1.163 1574 V HN 1.095 nan 8.190 nan 0.000 0.484 1575 G N 0.129 108.934 108.800 0.008 0.000 2.282 1575 G HA2 0.178 4.152 3.960 0.024 0.000 0.274 1575 G HA3 0.178 4.152 3.960 0.024 0.000 0.274 1575 G C -1.107 173.782 174.900 -0.018 0.000 1.718 1575 G CA -1.096 44.049 45.100 0.074 0.000 0.927 1575 G HN 0.215 nan 8.290 nan 0.000 0.733 1576 K N 0.829 121.198 120.400 -0.053 0.000 2.298 1576 K HA 0.594 4.929 4.320 0.024 0.000 0.280 1576 K C 0.915 177.278 176.600 -0.395 0.000 1.032 1576 K CA 0.171 56.361 56.287 -0.161 0.000 0.958 1576 K CB 1.566 34.014 32.500 -0.086 0.000 0.978 1576 K HN 0.875 nan 8.250 nan 0.000 0.472 1577 A N 3.104 125.597 122.820 -0.546 0.000 2.425 1577 A HA 0.181 4.515 4.320 0.024 0.000 0.242 1577 A C -0.004 177.331 177.584 -0.415 0.000 1.077 1577 A CA -0.135 51.384 52.037 -0.864 0.000 0.781 1577 A CB -0.077 18.600 19.000 -0.538 0.000 1.020 1577 A HN 0.980 nan 8.150 nan 0.000 0.494 1578 N N -1.348 117.184 118.700 -0.280 0.000 3.020 1578 N HA 0.528 5.283 4.740 0.024 0.000 0.248 1578 N C -0.979 174.591 175.510 0.101 0.000 1.480 1578 N CA -0.661 52.378 53.050 -0.018 0.000 0.874 1578 N CB 0.875 39.390 38.487 0.048 0.000 1.433 1578 N HN 0.297 nan 8.380 nan 0.000 0.530 1579 K N -1.093 119.357 120.400 0.084 0.000 2.646 1579 K HA 0.377 4.712 4.320 0.024 0.000 0.206 1579 K C -0.534 176.116 176.600 0.084 0.000 1.069 1579 K CA -0.248 56.094 56.287 0.092 0.000 1.067 1579 K CB 0.190 32.721 32.500 0.051 0.000 0.807 1579 K HN 0.441 nan 8.250 nan 0.000 0.482 1580 R N 1.505 122.065 120.500 0.100 0.000 3.268 1580 R HA 0.180 4.534 4.340 0.024 0.000 0.217 1580 R C -0.747 175.605 176.300 0.086 0.000 1.568 1580 R CA -0.596 55.553 56.100 0.082 0.000 1.322 1580 R CB -0.148 30.199 30.300 0.078 0.000 1.280 1580 R HN 0.174 nan 8.270 nan 0.000 0.667 1581 L N 2.728 123.994 121.223 0.071 0.000 2.367 1581 L HA 0.200 4.554 4.340 0.024 0.000 0.275 1581 L C -0.068 176.842 176.870 0.067 0.000 1.129 1581 L CA 0.380 55.256 54.840 0.060 0.000 0.839 1581 L CB 0.466 42.537 42.059 0.020 0.000 1.133 1581 L HN 0.347 nan 8.230 nan 0.000 0.453 1582 R N 3.897 124.438 120.500 0.068 0.000 2.803 1582 R HA 0.361 4.715 4.340 0.024 0.000 0.276 1582 R C -1.661 174.694 176.300 0.090 0.000 0.978 1582 R CA -0.880 55.271 56.100 0.085 0.000 0.939 1582 R CB 1.889 32.230 30.300 0.069 0.000 1.179 1582 R HN 0.581 nan 8.270 nan 0.000 0.472 1583 Y N 1.577 121.873 120.300 -0.006 0.000 2.328 1583 Y HA 0.488 5.051 4.550 0.022 0.000 0.337 1583 Y C -1.173 174.719 175.900 -0.013 0.000 0.966 1583 Y CA -0.670 57.408 58.100 -0.036 0.000 1.136 1583 Y CB 1.445 39.904 38.460 -0.001 0.000 1.170 1583 Y HN 0.294 nan 8.280 nan 0.000 0.470 1584 V N 6.639 126.273 119.914 -0.467 0.000 2.532 1584 V HA 0.340 4.474 4.120 0.024 0.000 0.294 1584 V C -1.074 174.775 176.094 -0.409 0.000 1.036 1584 V CA -0.654 61.485 62.300 -0.268 0.000 0.876 1584 V CB 1.184 32.943 31.823 -0.107 0.000 1.012 1584 V HN 0.938 nan 8.190 nan 0.000 0.432 1585 D N 5.495 125.725 120.400 -0.285 0.000 2.697 1585 D HA -0.232 4.422 4.640 0.024 0.000 0.235 1585 D C 0.899 177.023 176.300 -0.293 0.000 1.167 1585 D CA 1.599 55.488 54.000 -0.185 0.000 0.656 1585 D CB -0.544 40.200 40.800 -0.093 0.000 1.025 1585 D HN 1.063 nan 8.370 nan 0.000 0.419 1586 Q N -4.040 115.415 119.800 -0.575 0.000 2.342 1586 Q HA -0.242 4.112 4.340 0.024 0.000 0.196 1586 Q C -0.130 175.580 176.000 -0.482 0.000 0.629 1586 Q CA 1.280 56.837 55.803 -0.409 0.000 1.365 1586 Q CB -0.966 27.725 28.738 -0.079 0.000 1.406 1586 Q HN 0.391 nan 8.270 nan 0.000 0.840 1587 V N 1.607 121.182 119.914 -0.565 0.000 2.547 1587 V HA 0.482 4.616 4.120 0.024 0.000 0.299 1587 V C 0.234 176.089 176.094 -0.399 0.000 1.040 1587 V CA -0.643 61.440 62.300 -0.363 0.000 0.913 1587 V CB 1.641 33.329 31.823 -0.225 0.000 0.992 1587 V HN 0.139 nan 8.190 nan 0.000 0.449 1588 L N 4.324 125.413 121.223 -0.223 0.000 2.309 1588 L HA 0.700 5.054 4.340 0.024 0.000 0.282 1588 L C -0.324 176.601 176.870 0.091 0.000 1.036 1588 L CA -0.275 54.495 54.840 -0.118 0.000 0.806 1588 L CB 1.329 43.278 42.059 -0.185 0.000 1.220 1588 L HN 0.664 nan 8.230 nan 0.000 0.429 1589 Q N 2.806 122.652 119.800 0.076 0.000 2.345 1589 Q HA 0.668 5.022 4.340 0.024 0.000 0.275 1589 Q C -1.887 174.173 176.000 0.100 0.000 1.063 1589 Q CA -0.646 55.220 55.803 0.104 0.000 0.819 1589 Q CB 2.860 31.617 28.738 0.031 0.000 1.356 1589 Q HN 0.590 nan 8.270 nan 0.000 0.418 1590 L N 2.315 123.585 121.223 0.078 0.000 2.342 1590 L HA 0.734 5.088 4.340 0.024 0.000 0.271 1590 L C -1.047 175.775 176.870 -0.080 0.000 1.008 1590 L CA -1.093 53.755 54.840 0.015 0.000 0.818 1590 L CB 2.302 44.330 42.059 -0.052 0.000 1.296 1590 L HN 0.387 nan 8.230 nan 0.000 0.427 1591 V N 1.958 121.869 119.914 -0.005 0.000 2.447 1591 V HA 0.343 4.477 4.120 0.024 0.000 0.292 1591 V C -1.189 175.006 176.094 0.169 0.000 1.021 1591 V CA -0.648 61.654 62.300 0.004 0.000 0.850 1591 V CB 1.361 33.205 31.823 0.034 0.000 1.005 1591 V HN 0.356 nan 8.190 nan 0.000 0.426 1592 Y N 4.736 125.038 120.300 0.003 0.000 2.404 1592 Y HA 0.552 5.111 4.550 0.014 0.000 0.344 1592 Y C 0.612 176.510 175.900 -0.003 0.000 0.970 1592 Y CA -1.531 56.567 58.100 -0.003 0.000 1.180 1592 Y CB 1.039 39.486 38.460 -0.021 0.000 1.138 1592 Y HN 0.675 nan 8.280 nan 0.000 0.510 1593 K N 0.334 120.826 120.400 0.153 0.000 2.393 1593 K HA 0.530 4.864 4.320 0.024 0.000 0.241 1593 K C -0.731 175.908 176.600 0.066 0.000 1.055 1593 K CA -0.813 55.528 56.287 0.090 0.000 0.951 1593 K CB 1.041 33.580 32.500 0.064 0.000 1.285 1593 K HN 0.342 nan 8.250 nan 0.000 0.500 1594 D N -0.443 119.991 120.400 0.056 0.000 2.746 1594 D HA -0.121 4.533 4.640 0.024 0.000 0.236 1594 D C 0.376 176.707 176.300 0.053 0.000 1.129 1594 D CA 1.331 55.358 54.000 0.044 0.000 0.691 1594 D CB -1.601 39.215 40.800 0.026 0.000 1.077 1594 D HN 0.815 nan 8.370 nan 0.000 0.432 1595 G N -0.089 108.762 108.800 0.085 0.000 2.489 1595 G HA2 0.437 4.411 3.960 0.024 0.000 0.271 1595 G HA3 0.437 4.411 3.960 0.024 0.000 0.271 1595 G C 0.618 175.597 174.900 0.133 0.000 1.427 1595 G CA 0.271 45.435 45.100 0.107 0.000 1.057 1595 G HN 0.377 nan 8.290 nan 0.000 0.532 1596 S N -0.279 115.537 115.700 0.193 0.000 2.624 1596 S HA 0.409 4.894 4.470 0.024 0.000 0.263 1596 S C -2.652 172.069 174.600 0.201 0.000 1.287 1596 S CA -0.989 57.327 58.200 0.194 0.000 0.990 1596 S CB 1.176 64.508 63.200 0.221 0.000 0.950 1596 S HN 0.286 nan 8.310 nan 0.000 0.561 1597 P HA 0.126 nan 4.420 nan 0.000 0.264 1597 P C -0.292 176.992 177.300 -0.026 0.000 1.193 1597 P CA -0.410 62.715 63.100 0.043 0.000 0.763 1597 P CB 0.060 31.783 31.700 0.039 0.000 0.810 1598 c N 7.109 125.608 118.600 -0.169 0.000 2.627 1598 c HA 0.184 4.768 4.570 0.024 0.000 0.404 1598 c C -0.905 173.073 174.090 -0.186 0.000 1.340 1598 c CA -1.316 54.792 56.329 -0.369 0.000 1.758 1598 c CB -0.786 41.533 42.510 -0.318 0.000 2.501 1598 c HN 0.557 nan 8.230 nan 0.000 0.588 1599 P HA -0.029 nan 4.420 nan 0.000 0.221 1599 P C 1.405 178.680 177.300 -0.042 0.000 1.150 1599 P CA 1.157 64.233 63.100 -0.040 0.000 0.800 1599 P CB 0.159 31.874 31.700 0.025 0.000 0.787 1600 S N -1.295 114.363 115.700 -0.070 0.000 2.478 1600 S HA 0.087 4.572 4.470 0.024 0.000 0.222 1600 S C 0.542 175.116 174.600 -0.044 0.000 1.008 1600 S CA 0.655 58.829 58.200 -0.042 0.000 0.928 1600 S CB -0.057 63.124 63.200 -0.032 0.000 0.781 1600 S HN 0.060 nan 8.310 nan 0.000 0.518 1601 K N 1.838 122.200 120.400 -0.064 0.000 2.652 1601 K HA 0.372 4.707 4.320 0.024 0.000 0.249 1601 K C -1.080 175.491 176.600 -0.048 0.000 0.986 1601 K CA -0.150 56.108 56.287 -0.048 0.000 0.867 1601 K CB 1.567 34.039 32.500 -0.046 0.000 1.201 1601 K HN -0.100 nan 8.250 nan 0.000 0.450 1602 S N 0.229 115.911 115.700 -0.030 0.000 2.558 1602 S HA 0.304 4.788 4.470 0.024 0.000 0.288 1602 S C 1.378 175.965 174.600 -0.022 0.000 1.318 1602 S CA 1.327 59.513 58.200 -0.024 0.000 1.056 1602 S CB 0.430 63.622 63.200 -0.014 0.000 0.853 1602 S HN 0.907 nan 8.310 nan 0.000 0.505 1603 G N 1.589 110.377 108.800 -0.019 0.000 2.241 1603 G HA2 -0.213 3.762 3.960 0.024 0.000 0.244 1603 G HA3 -0.213 3.762 3.960 0.024 0.000 0.244 1603 G C -0.033 174.856 174.900 -0.018 0.000 0.998 1603 G CA -0.057 45.035 45.100 -0.014 0.000 0.621 1603 G HN 0.558 nan 8.290 nan 0.000 0.519 1604 L N 1.013 122.215 121.223 -0.035 0.000 2.352 1604 L HA 0.751 5.105 4.340 0.024 0.000 0.269 1604 L C 0.273 177.109 176.870 -0.057 0.000 1.034 1604 L CA -0.797 54.017 54.840 -0.044 0.000 0.806 1604 L CB 1.945 43.966 42.059 -0.063 0.000 1.244 1604 L HN 0.119 nan 8.230 nan 0.000 0.447 1605 S N -0.568 115.110 115.700 -0.036 0.000 2.536 1605 S HA 0.497 4.981 4.470 0.024 0.000 0.298 1605 S C -0.812 173.796 174.600 0.014 0.000 1.083 1605 S CA -0.567 57.631 58.200 -0.003 0.000 0.995 1605 S CB 1.218 64.442 63.200 0.039 0.000 1.058 1605 S HN 0.238 nan 8.310 nan 0.000 0.488 1606 Y N 2.646 122.958 120.300 0.021 0.000 2.578 1606 Y HA 0.155 4.717 4.550 0.020 0.000 0.339 1606 Y C 1.008 176.904 175.900 -0.007 0.000 1.231 1606 Y CA 0.590 58.695 58.100 0.008 0.000 1.461 1606 Y CB 0.582 39.051 38.460 0.014 0.000 1.323 1606 Y HN 0.508 nan 8.280 nan 0.000 0.590 1607 K N 0.224 120.728 120.400 0.173 0.000 2.508 1607 K HA 0.739 5.073 4.320 0.024 0.000 0.260 1607 K C -1.588 175.025 176.600 0.021 0.000 0.949 1607 K CA -0.958 55.374 56.287 0.075 0.000 0.834 1607 K CB 2.047 34.559 32.500 0.019 0.000 1.365 1607 K HN 0.392 nan 8.250 nan 0.000 0.437 1608 S N 1.271 116.988 115.700 0.028 0.000 2.519 1608 S HA 0.384 4.868 4.470 0.024 0.000 0.309 1608 S C -0.909 173.641 174.600 -0.083 0.000 1.100 1608 S CA -0.769 57.446 58.200 0.026 0.000 1.059 1608 S CB 1.620 64.885 63.200 0.109 0.000 1.008 1608 S HN 0.397 nan 8.310 nan 0.000 0.478 1609 V N 4.952 124.792 119.914 -0.124 0.000 2.370 1609 V HA 0.498 4.632 4.120 0.024 0.000 0.283 1609 V C -0.470 175.629 176.094 0.009 0.000 1.023 1609 V CA -0.465 61.771 62.300 -0.107 0.000 0.857 1609 V CB 1.043 32.770 31.823 -0.161 0.000 0.985 1609 V HN 0.773 nan 8.190 nan 0.000 0.443 1610 I N 3.935 124.439 120.570 -0.109 0.000 2.382 1610 I HA 0.417 4.601 4.170 0.024 0.000 0.286 1610 I C -0.046 175.930 176.117 -0.235 0.000 1.002 1610 I CA 0.007 61.191 61.300 -0.194 0.000 1.135 1610 I CB 1.776 39.548 38.000 -0.379 0.000 1.288 1610 I HN 0.487 nan 8.210 nan 0.000 0.448 1611 S N 6.115 121.664 115.700 -0.252 0.000 2.456 1611 S HA 0.600 5.084 4.470 0.024 0.000 0.316 1611 S C -0.651 173.734 174.600 -0.357 0.000 1.089 1611 S CA -0.474 57.608 58.200 -0.197 0.000 1.101 1611 S CB 0.662 63.814 63.200 -0.080 0.000 0.995 1611 S HN 0.252 nan 8.310 nan 0.000 0.468 1612 F N 2.046 121.924 119.950 -0.120 0.000 2.404 1612 F HA 0.552 5.091 4.527 0.020 0.000 0.354 1612 F C 0.103 175.767 175.800 -0.226 0.000 1.122 1612 F CA -0.804 57.096 58.000 -0.167 0.000 1.080 1612 F CB 1.129 40.008 39.000 -0.202 0.000 1.131 1612 F HN 0.175 nan 8.300 nan 0.000 0.471 1613 V N 2.535 122.375 119.914 -0.125 0.000 2.680 1613 V HA 0.260 4.394 4.120 0.024 0.000 0.309 1613 V C -0.265 175.810 176.094 -0.032 0.000 1.052 1613 V CA -1.307 60.906 62.300 -0.145 0.000 0.908 1613 V CB 1.993 33.634 31.823 -0.304 0.000 1.001 1613 V HN 0.979 nan 8.190 nan 0.000 0.431 1614 c N 5.629 124.237 118.600 0.013 0.000 2.634 1614 c HA 0.414 4.998 4.570 0.024 0.000 0.418 1614 c C 0.478 174.636 174.090 0.115 0.000 1.373 1614 c CA 0.015 56.382 56.329 0.064 0.000 1.756 1614 c CB -0.817 41.733 42.510 0.068 0.000 2.589 1614 c HN 0.991 nan 8.230 nan 0.000 0.602 1615 R N 6.178 126.747 120.500 0.116 0.000 2.507 1615 R HA 0.303 4.658 4.340 0.024 0.000 0.298 1615 R C -2.144 174.208 176.300 0.087 0.000 1.087 1615 R CA -1.284 54.892 56.100 0.127 0.000 0.917 1615 R CB 1.483 31.890 30.300 0.178 0.000 1.173 1615 R HN 0.479 nan 8.270 nan 0.000 0.472 1616 P HA -0.171 nan 4.420 nan 0.000 0.216 1616 P C -0.725 176.605 177.300 0.051 0.000 1.153 1616 P CA 1.349 64.481 63.100 0.053 0.000 0.858 1616 P CB 0.304 32.030 31.700 0.042 0.000 0.789 1617 E N -0.493 119.739 120.200 0.053 0.000 2.151 1617 E HA 0.494 4.858 4.350 0.024 0.000 0.275 1617 E C -0.399 176.242 176.600 0.067 0.000 0.936 1617 E CA -0.961 55.470 56.400 0.051 0.000 0.777 1617 E CB 1.544 31.269 29.700 0.041 0.000 1.108 1617 E HN -0.027 nan 8.360 nan 0.000 0.401 1618 A N 2.715 125.578 122.820 0.072 0.000 2.498 1618 A HA 0.360 4.694 4.320 0.024 0.000 0.239 1618 A C 0.720 178.360 177.584 0.094 0.000 1.068 1618 A CA 0.357 52.452 52.037 0.097 0.000 0.766 1618 A CB 0.246 19.303 19.000 0.097 0.000 1.003 1618 A HN 0.680 nan 8.150 nan 0.000 0.497 1619 G N 1.345 110.216 108.800 0.118 0.000 2.636 1619 G HA2 0.412 4.387 3.960 0.024 0.000 0.246 1619 G HA3 0.412 4.387 3.960 0.024 0.000 0.246 1619 G C -0.741 174.205 174.900 0.076 0.000 1.216 1619 G CA -0.422 44.731 45.100 0.088 0.000 0.854 1619 G HN 0.597 nan 8.290 nan 0.000 0.572 1620 P HA -0.056 nan 4.420 nan 0.000 0.220 1620 P C 1.321 178.650 177.300 0.047 0.000 1.148 1620 P CA 1.280 64.406 63.100 0.044 0.000 0.803 1620 P CB 0.354 32.072 31.700 0.029 0.000 0.782 1621 T N -1.638 112.942 114.554 0.043 0.000 3.045 1621 T HA 0.021 4.385 4.350 0.024 0.000 0.239 1621 T C 0.723 175.455 174.700 0.053 0.000 1.008 1621 T CA 0.534 62.654 62.100 0.034 0.000 1.143 1621 T CB -0.750 68.119 68.868 0.003 0.000 0.894 1621 T HN 0.093 nan 8.240 nan 0.000 0.451 1622 N N 2.019 120.762 118.700 0.072 0.000 2.746 1622 N HA -0.168 4.586 4.740 0.024 0.000 0.250 1622 N C -0.332 175.198 175.510 0.033 0.000 1.055 1622 N CA 0.446 53.600 53.050 0.173 0.000 0.699 1622 N CB -1.014 37.615 38.487 0.237 0.000 0.919 1622 N HN 0.705 nan 8.380 nan 0.000 0.548 1623 R N -0.989 119.313 120.500 -0.330 0.000 2.837 1623 R HA 0.778 5.132 4.340 0.024 0.000 0.271 1623 R C -2.820 172.780 176.300 -1.168 0.000 0.993 1623 R CA -1.763 53.834 56.100 -0.837 0.000 0.931 1623 R CB 1.291 31.358 30.300 -0.388 0.000 1.206 1623 R HN -0.024 nan 8.270 nan 0.000 0.474 1624 P HA 0.075 nan 4.420 nan 0.000 0.272 1624 P C -0.891 176.221 177.300 -0.314 0.000 1.223 1624 P CA -0.036 62.549 63.100 -0.857 0.000 0.784 1624 P CB 0.776 32.063 31.700 -0.688 0.000 0.923 1625 M N 1.801 121.349 119.600 -0.087 0.000 2.393 1625 M HA 0.296 4.791 4.480 0.024 0.000 0.316 1625 M C -0.356 176.002 176.300 0.098 0.000 1.087 1625 M CA -1.171 54.137 55.300 0.014 0.000 0.937 1625 M CB 2.155 34.753 32.600 -0.004 0.000 1.668 1625 M HN 0.146 nan 8.290 nan 0.000 0.438 1626 L N 5.210 126.454 121.223 0.034 0.000 2.283 1626 L HA 0.323 4.677 4.340 0.024 0.000 0.287 1626 L C 0.439 177.223 176.870 -0.144 0.000 1.073 1626 L CA 0.390 55.067 54.840 -0.271 0.000 0.822 1626 L CB 0.170 42.084 42.059 -0.243 0.000 1.186 1626 L HN 0.834 nan 8.230 nan 0.000 0.436 1627 I N 0.792 121.282 120.570 -0.133 0.000 3.462 1627 I HA 0.334 4.518 4.170 0.024 0.000 0.290 1627 I C 0.644 176.742 176.117 -0.031 0.000 1.236 1627 I CA 0.104 61.375 61.300 -0.049 0.000 1.418 1627 I CB 0.216 38.209 38.000 -0.013 0.000 1.102 1627 I HN 0.586 nan 8.210 nan 0.000 0.441 1628 S N 0.861 116.552 115.700 -0.015 0.000 2.552 1628 S HA 0.619 5.103 4.470 0.024 0.000 0.272 1628 S C -1.760 172.904 174.600 0.107 0.000 1.150 1628 S CA -0.698 57.535 58.200 0.054 0.000 0.849 1628 S CB 1.895 65.133 63.200 0.064 0.000 1.113 1628 S HN 0.316 nan 8.310 nan 0.000 0.458 1629 L N 3.556 124.852 121.223 0.121 0.000 2.372 1629 L HA 0.600 4.955 4.340 0.024 0.000 0.273 1629 L C -0.951 176.016 176.870 0.161 0.000 0.989 1629 L CA -0.207 54.719 54.840 0.143 0.000 0.841 1629 L CB 1.620 43.781 42.059 0.171 0.000 1.225 1629 L HN 0.694 nan 8.230 nan 0.000 0.414 1630 D N 4.024 124.544 120.400 0.201 0.000 2.352 1630 D HA 0.091 4.746 4.640 0.024 0.000 0.245 1630 D C 0.493 176.856 176.300 0.105 0.000 1.224 1630 D CA -0.061 54.038 54.000 0.165 0.000 0.879 1630 D CB 1.063 42.005 40.800 0.237 0.000 1.057 1630 D HN 0.696 nan 8.370 nan 0.000 0.491 1631 K N 2.116 122.564 120.400 0.080 0.000 2.283 1631 K HA -0.105 4.229 4.320 0.024 0.000 0.202 1631 K C 1.627 178.236 176.600 0.015 0.000 1.048 1631 K CA 0.666 56.982 56.287 0.048 0.000 0.948 1631 K CB 0.345 32.872 32.500 0.046 0.000 0.742 1631 K HN 0.431 nan 8.250 nan 0.000 0.458 1632 Q N -0.177 119.638 119.800 0.025 0.000 2.378 1632 Q HA -0.041 4.313 4.340 0.024 0.000 0.205 1632 Q C 1.472 177.474 176.000 0.003 0.000 0.954 1632 Q CA 1.330 57.139 55.803 0.012 0.000 0.901 1632 Q CB 0.546 29.296 28.738 0.020 0.000 0.981 1632 Q HN 0.465 nan 8.270 nan 0.000 0.483 1633 T N -5.734 108.826 114.554 0.010 0.000 3.087 1633 T HA 0.098 4.463 4.350 0.024 0.000 0.283 1633 T C 0.728 175.407 174.700 -0.035 0.000 0.956 1633 T CA -0.194 61.905 62.100 -0.001 0.000 0.894 1633 T CB -0.455 68.435 68.868 0.035 0.000 1.160 1633 T HN 0.145 nan 8.240 nan 0.000 0.532 1634 c N 2.583 121.151 118.600 -0.055 0.000 4.028 1634 c HA -0.117 4.467 4.570 0.024 0.000 0.300 1634 c C 0.548 174.660 174.090 0.037 0.000 1.399 1634 c CA 0.883 57.151 56.329 -0.101 0.000 2.051 1634 c CB -3.015 39.214 42.510 -0.467 0.000 1.318 1634 c HN 0.765 nan 8.230 nan 0.000 0.696 1635 T N 1.655 116.215 114.554 0.010 0.000 2.771 1635 T HA 0.577 4.942 4.350 0.024 0.000 0.281 1635 T C -0.135 174.433 174.700 -0.221 0.000 0.982 1635 T CA -0.438 61.572 62.100 -0.150 0.000 0.978 1635 T CB 1.109 69.780 68.868 -0.328 0.000 0.930 1635 T HN 0.154 nan 8.240 nan 0.000 0.447 1636 L N 3.958 125.038 121.223 -0.239 0.000 2.265 1636 L HA 0.492 4.846 4.340 0.024 0.000 0.288 1636 L C -0.618 175.942 176.870 -0.516 0.000 1.058 1636 L CA -0.113 54.545 54.840 -0.303 0.000 0.809 1636 L CB 0.150 42.055 42.059 -0.257 0.000 1.179 1636 L HN 0.560 nan 8.230 nan 0.000 0.429 1637 F N 3.827 123.607 119.950 -0.283 0.000 2.411 1637 F HA 0.530 5.073 4.527 0.025 0.000 0.352 1637 F C -0.170 175.414 175.800 -0.361 0.000 1.123 1637 F CA -0.291 57.591 58.000 -0.197 0.000 1.044 1637 F CB 0.766 39.698 39.000 -0.114 0.000 1.135 1637 F HN 0.173 nan 8.300 nan 0.000 0.461 1638 F N 1.127 121.095 119.950 0.031 0.000 2.522 1638 F HA 0.652 5.190 4.527 0.019 0.000 0.324 1638 F C 0.087 175.833 175.800 -0.090 0.000 1.077 1638 F CA -0.821 57.146 58.000 -0.055 0.000 0.944 1638 F CB 2.152 41.063 39.000 -0.148 0.000 1.175 1638 F HN 0.362 nan 8.300 nan 0.000 0.468 1639 S N 1.076 116.829 115.700 0.088 0.000 2.542 1639 S HA 0.647 5.131 4.470 0.024 0.000 0.293 1639 S C -1.974 172.617 174.600 -0.014 0.000 1.089 1639 S CA -0.661 57.523 58.200 -0.027 0.000 0.961 1639 S CB 2.096 65.310 63.200 0.024 0.000 1.062 1639 S HN 0.676 nan 8.310 nan 0.000 0.483 1640 W N 3.624 124.710 121.300 -0.356 0.000 2.687 1640 W HA 0.362 5.034 4.660 0.021 0.000 0.328 1640 W C -1.428 174.956 176.519 -0.225 0.000 1.012 1640 W CA -0.836 56.362 57.345 -0.244 0.000 1.262 1640 W CB 0.717 29.967 29.460 -0.349 0.000 1.331 1640 W HN 0.836 nan 8.180 nan 0.000 0.433 1641 H N 3.933 123.221 119.070 0.364 0.000 2.782 1641 H HA 0.327 4.898 4.556 0.025 0.000 0.285 1641 H C 0.092 175.555 175.328 0.226 0.000 1.093 1641 H CA 0.508 56.680 56.048 0.206 0.000 1.410 1641 H CB 1.546 31.387 29.762 0.131 0.000 1.439 1641 H HN 0.148 nan 8.280 nan 0.000 0.469 1642 T N 3.675 118.312 114.554 0.139 0.000 2.916 1642 T HA 0.191 4.555 4.350 0.024 0.000 0.305 1642 T C -1.959 172.756 174.700 0.024 0.000 1.119 1642 T CA -2.019 60.095 62.100 0.024 0.000 1.008 1642 T CB 1.858 70.565 68.868 -0.268 0.000 1.129 1642 T HN 0.250 nan 8.240 nan 0.000 0.480 1643 P HA 0.060 nan 4.420 nan 0.000 0.226 1643 P C 1.598 178.920 177.300 0.037 0.000 1.153 1643 P CA 0.599 63.724 63.100 0.040 0.000 0.777 1643 P CB 0.073 31.796 31.700 0.040 0.000 0.794 1644 L N -0.743 120.470 121.223 -0.016 0.000 2.362 1644 L HA -0.034 4.320 4.340 0.024 0.000 0.219 1644 L C 2.244 179.178 176.870 0.107 0.000 1.134 1644 L CA 1.013 55.854 54.840 0.001 0.000 0.807 1644 L CB -0.751 41.231 42.059 -0.128 0.000 0.927 1644 L HN -0.043 nan 8.230 nan 0.000 0.447 1645 A N -1.591 121.271 122.820 0.070 0.000 2.345 1645 A HA 0.130 4.464 4.320 0.024 0.000 0.225 1645 A C 0.664 178.381 177.584 0.222 0.000 1.243 1645 A CA -0.320 51.759 52.037 0.071 0.000 0.875 1645 A CB -0.453 18.517 19.000 -0.050 0.000 0.929 1645 A HN 0.371 nan 8.150 nan 0.000 0.502 1646 c N 0.419 119.158 118.600 0.232 0.000 2.388 1646 c HA 0.573 5.157 4.570 0.024 0.000 0.362 1646 c C 0.600 174.772 174.090 0.137 0.000 1.266 1646 c CA -0.602 55.834 56.329 0.177 0.000 2.028 1646 c CB 0.302 42.867 42.510 0.091 0.000 2.440 1646 c HN 0.712 nan 8.230 nan 0.000 0.547 1647 E N 0.000 120.200 120.200 0.001 0.000 2.725 1647 E HA 0.000 4.364 4.350 0.024 0.000 0.291 1647 E CA 0.000 56.140 56.400 -0.434 0.000 0.976 1647 E CB 0.000 29.460 29.700 -0.400 0.000 0.812 1647 E HN 0.000 nan 8.360 nan 0.000 0.440