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 1ynt_1_D DATA FIRST_RESID 1501 DATA SEQUENCE QVQLQQSGAE LVRPGVSVKI ScKGSGYTFT DYGMHWVKQS HAKSLEWIGI DATA SEQUENCE ISTYSGDASY NQKFKGKATM TVDKSSSTAY MELARLTSED SAIYYcARSS DATA SEQUENCE TWYYFDYWGQ GTTLTVSSAK TTAPSVYPLA PVCGDTTGSS VTLGcLVKGY DATA SEQUENCE FPEPVTLTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVTS STWPSQSITc DATA SEQUENCE NVAHPASSTK VDKKIEPR 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 1501 Q HA 0.000 nan 4.340 nan 0.000 0.214 1501 Q C 0.000 175.940 176.000 -0.099 0.000 1.003 1501 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 1501 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 1502 V N 3.142 122.909 119.914 -0.244 0.000 2.644 1502 V HA -0.084 4.036 4.120 -0.000 0.000 0.303 1502 V C 0.388 176.341 176.094 -0.234 0.000 1.058 1502 V CA 1.219 63.284 62.300 -0.392 0.000 1.228 1502 V CB -0.019 31.129 31.823 -1.126 0.000 0.861 1502 V HN 0.751 nan 8.190 nan 0.000 0.484 1503 Q N 4.910 124.673 119.800 -0.062 0.000 2.289 1503 Q HA 0.545 4.885 4.340 -0.000 0.000 0.270 1503 Q C -1.753 174.287 176.000 0.066 0.000 1.038 1503 Q CA -0.764 55.043 55.803 0.007 0.000 0.812 1503 Q CB 2.212 30.961 28.738 0.019 0.000 1.300 1503 Q HN 0.653 nan 8.270 nan 0.000 0.427 1504 L N 2.710 123.977 121.223 0.074 0.000 2.341 1504 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 1504 L C -0.461 176.447 176.870 0.063 0.000 1.005 1504 L CA -0.674 54.215 54.840 0.082 0.000 0.818 1504 L CB 2.024 44.127 42.059 0.073 0.000 1.259 1504 L HN 0.546 nan 8.230 nan 0.000 0.418 1505 Q N 2.602 122.427 119.800 0.043 0.000 2.365 1505 Q HA 0.480 4.820 4.340 -0.000 0.000 0.269 1505 Q C -1.311 174.700 176.000 0.019 0.000 1.061 1505 Q CA -0.562 55.259 55.803 0.031 0.000 0.816 1505 Q CB 3.384 32.132 28.738 0.017 0.000 1.325 1505 Q HN 0.610 nan 8.270 nan 0.000 0.446 1506 Q N 0.224 120.038 119.800 0.024 0.000 2.351 1506 Q HA 0.411 4.751 4.340 -0.000 0.000 0.273 1506 Q C -0.301 175.705 176.000 0.011 0.000 1.077 1506 Q CA -0.601 55.218 55.803 0.026 0.000 0.843 1506 Q CB 1.998 30.765 28.738 0.048 0.000 1.367 1506 Q HN 0.784 nan 8.270 nan 0.000 0.449 1507 S N -0.120 115.580 115.700 0.001 0.000 2.587 1507 S HA 0.319 4.789 4.470 -0.000 0.000 0.260 1507 S C 0.647 175.248 174.600 0.003 0.000 1.353 1507 S CA -0.383 57.812 58.200 -0.008 0.000 0.995 1507 S CB 0.346 63.533 63.200 -0.021 0.000 0.912 1507 S HN 0.713 nan 8.310 nan 0.000 0.568 1508 G N 0.008 108.809 108.800 0.001 0.000 2.631 1508 G HA2 0.491 4.451 3.960 -0.000 0.000 0.271 1508 G HA3 0.491 4.451 3.960 -0.000 0.000 0.271 1508 G C 0.315 175.219 174.900 0.006 0.000 1.302 1508 G CA -0.494 44.608 45.100 0.003 0.000 1.002 1508 G HN 1.281 nan 8.290 nan 0.000 0.519 1509 A N -0.769 122.054 122.820 0.005 0.000 2.448 1509 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 1509 A C 0.260 177.854 177.584 0.017 0.000 1.080 1509 A CA 0.120 52.163 52.037 0.009 0.000 0.779 1509 A CB 0.249 19.251 19.000 0.003 0.000 1.026 1509 A HN 0.550 nan 8.150 nan 0.000 0.499 1510 E N -0.043 120.173 120.200 0.028 0.000 2.248 1510 E HA 0.509 4.859 4.350 -0.000 0.000 0.267 1510 E C -1.816 174.814 176.600 0.050 0.000 0.877 1510 E CA -0.710 55.709 56.400 0.033 0.000 0.759 1510 E CB 2.129 31.845 29.700 0.027 0.000 1.182 1510 E HN 0.402 nan 8.360 nan 0.000 0.418 1511 L N 2.728 123.986 121.223 0.058 0.000 2.406 1511 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 1511 L C -1.511 175.412 176.870 0.089 0.000 0.982 1511 L CA -0.637 54.258 54.840 0.091 0.000 0.843 1511 L CB 1.515 43.638 42.059 0.107 0.000 1.225 1511 L HN 0.315 nan 8.230 nan 0.000 0.412 1512 V N 4.190 124.156 119.914 0.088 0.000 3.040 1512 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 1512 V C -0.098 176.035 176.094 0.065 0.000 1.115 1512 V CA -1.029 61.310 62.300 0.064 0.000 0.998 1512 V CB 2.380 34.227 31.823 0.040 0.000 1.042 1512 V HN 0.649 nan 8.190 nan 0.000 0.433 1513 R N 1.888 122.414 120.500 0.044 0.000 2.615 1513 R HA 0.414 4.754 4.340 -0.000 0.000 0.270 1513 R C -2.515 173.800 176.300 0.025 0.000 1.081 1513 R CA -1.454 54.664 56.100 0.030 0.000 1.154 1513 R CB -0.013 30.297 30.300 0.017 0.000 1.063 1513 R HN 0.409 nan 8.270 nan 0.000 0.519 1514 P HA -0.065 nan 4.420 nan 0.000 0.271 1514 P C 0.760 178.068 177.300 0.014 0.000 1.238 1514 P CA 0.748 63.860 63.100 0.020 0.000 0.794 1514 P CB 0.470 32.178 31.700 0.014 0.000 0.959 1515 G N -1.297 107.512 108.800 0.014 0.000 2.855 1515 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.231 1515 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.231 1515 G C 0.382 175.285 174.900 0.005 0.000 1.242 1515 G CA 0.574 45.679 45.100 0.009 0.000 0.789 1515 G HN 0.562 nan 8.290 nan 0.000 0.517 1516 V N 1.217 121.134 119.914 0.005 0.000 3.432 1516 V HA 0.505 4.625 4.120 -0.000 0.000 0.304 1516 V C 1.149 177.238 176.094 -0.007 0.000 1.107 1516 V CA 0.690 62.989 62.300 -0.000 0.000 1.153 1516 V CB 1.473 33.297 31.823 0.003 0.000 1.072 1516 V HN 0.966 nan 8.190 nan 0.000 0.485 1517 S N 0.395 116.086 115.700 -0.016 0.000 2.664 1517 S HA 0.774 5.244 4.470 -0.000 0.000 0.304 1517 S C -0.992 173.585 174.600 -0.038 0.000 1.099 1517 S CA -0.469 57.712 58.200 -0.032 0.000 1.003 1517 S CB 1.793 64.971 63.200 -0.036 0.000 1.092 1517 S HN 0.869 nan 8.310 nan 0.000 0.525 1518 V N 2.432 122.309 119.914 -0.062 0.000 3.048 1518 V HA 0.698 4.818 4.120 -0.000 0.000 0.303 1518 V C -1.551 174.480 176.094 -0.105 0.000 1.214 1518 V CA -0.718 61.542 62.300 -0.067 0.000 0.984 1518 V CB 2.193 33.981 31.823 -0.058 0.000 1.054 1518 V HN 1.052 nan 8.190 nan 0.000 0.430 1519 K N 5.826 126.178 120.400 -0.080 0.000 2.397 1519 K HA 0.728 5.048 4.320 -0.000 0.000 0.253 1519 K C -1.095 175.457 176.600 -0.080 0.000 0.932 1519 K CA -0.738 55.497 56.287 -0.087 0.000 0.795 1519 K CB 1.781 34.276 32.500 -0.007 0.000 1.159 1519 K HN 0.797 nan 8.250 nan 0.000 0.424 1520 I N 0.600 121.075 120.570 -0.159 0.000 2.569 1520 I HA 0.506 4.676 4.170 -0.000 0.000 0.296 1520 I C 0.001 176.002 176.117 -0.193 0.000 1.028 1520 I CA -0.631 60.589 61.300 -0.135 0.000 1.082 1520 I CB 2.107 40.039 38.000 -0.114 0.000 1.264 1520 I HN 0.665 nan 8.210 nan 0.000 0.429 1521 S N 4.677 120.268 115.700 -0.182 0.000 2.623 1521 S HA 0.675 5.145 4.470 -0.000 0.000 0.278 1521 S C -0.216 174.386 174.600 0.004 0.000 1.148 1521 S CA -0.487 57.504 58.200 -0.347 0.000 1.028 1521 S CB 1.557 64.498 63.200 -0.431 0.000 1.145 1521 S HN 1.136 nan 8.310 nan 0.000 0.523 1522 c N 0.873 119.437 118.600 -0.060 0.000 3.038 1522 c HA 0.399 4.969 4.570 -0.000 0.000 0.379 1522 c C -1.715 172.379 174.090 0.006 0.000 1.061 1522 c CA -0.549 55.810 56.329 0.050 0.000 1.314 1522 c CB -0.843 41.757 42.510 0.151 0.000 1.655 1522 c HN 0.955 nan 8.230 nan 0.000 0.489 1523 K N 3.538 123.923 120.400 -0.026 0.000 2.264 1523 K HA 0.582 4.902 4.320 -0.000 0.000 0.277 1523 K C 0.720 177.327 176.600 0.013 0.000 1.067 1523 K CA 0.166 56.418 56.287 -0.059 0.000 0.900 1523 K CB 1.551 34.001 32.500 -0.083 0.000 1.124 1523 K HN 0.774 nan 8.250 nan 0.000 0.469 1524 G N 1.201 110.037 108.800 0.060 0.000 2.539 1524 G HA2 0.407 4.367 3.960 -0.000 0.000 0.258 1524 G HA3 0.407 4.367 3.960 -0.000 0.000 0.258 1524 G C -0.665 174.253 174.900 0.029 0.000 1.202 1524 G CA -0.278 44.941 45.100 0.199 0.000 0.851 1524 G HN 0.483 nan 8.290 nan 0.000 0.556 1525 S N -1.727 114.043 115.700 0.117 0.000 2.552 1525 S HA 0.605 5.075 4.470 -0.000 0.000 0.272 1525 S C 0.525 175.210 174.600 0.143 0.000 1.150 1525 S CA 0.265 58.484 58.200 0.033 0.000 0.849 1525 S CB 1.561 64.773 63.200 0.020 0.000 1.113 1525 S HN 2.162 nan 8.310 nan 0.000 0.458 1526 G N 0.466 109.307 108.800 0.068 0.000 2.159 1526 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.256 1526 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.256 1526 G C -0.352 174.652 174.900 0.173 0.000 0.977 1526 G CA 1.215 46.368 45.100 0.088 0.000 0.652 1526 G HN 1.765 nan 8.290 nan 0.000 0.531 1527 Y N -3.370 116.896 120.300 -0.057 0.000 2.750 1527 Y HA 0.656 5.206 4.550 -0.000 0.000 0.335 1527 Y C 0.040 175.971 175.900 0.051 0.000 1.252 1527 Y CA -0.920 57.151 58.100 -0.048 0.000 1.064 1527 Y CB 0.152 38.489 38.460 -0.205 0.000 1.321 1527 Y HN 0.160 nan 8.280 nan 0.000 0.451 1528 T N 3.701 118.310 114.554 0.092 0.000 3.462 1528 T HA 0.034 4.384 4.350 -0.000 0.000 0.257 1528 T C 0.773 175.463 174.700 -0.017 0.000 1.015 1528 T CA 0.244 62.386 62.100 0.070 0.000 1.135 1528 T CB -1.021 67.968 68.868 0.200 0.000 1.061 1528 T HN 0.595 nan 8.240 nan 0.000 0.772 1529 F N 3.450 123.125 119.950 -0.458 0.000 2.135 1529 F HA -0.289 4.238 4.527 0.000 0.000 0.300 1529 F C 2.136 177.937 175.800 0.003 0.000 1.074 1529 F CA 2.007 59.771 58.000 -0.393 0.000 1.262 1529 F CB -0.550 38.287 39.000 -0.272 0.000 1.013 1529 F HN 0.437 nan 8.300 nan 0.000 0.489 1530 T N -1.270 113.294 114.554 0.017 0.000 3.043 1530 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 1530 T C 1.445 176.127 174.700 -0.029 0.000 1.094 1530 T CA 0.911 63.005 62.100 -0.009 0.000 1.127 1530 T CB -0.310 68.662 68.868 0.172 0.000 0.905 1530 T HN 0.211 nan 8.240 nan 0.000 0.490 1531 D N 0.325 120.753 120.400 0.045 0.000 2.263 1531 D HA -0.003 4.636 4.640 -0.000 0.000 0.208 1531 D C -0.225 175.874 176.300 -0.335 0.000 0.971 1531 D CA 0.947 54.888 54.000 -0.099 0.000 0.867 1531 D CB 0.060 40.856 40.800 -0.006 0.000 0.929 1531 D HN 0.411 nan 8.370 nan 0.000 0.492 1532 Y N -0.997 119.266 120.300 -0.060 0.000 2.549 1532 Y HA 0.582 5.132 4.550 -0.000 0.000 0.339 1532 Y C 1.133 176.897 175.900 -0.228 0.000 1.053 1532 Y CA -1.215 56.826 58.100 -0.100 0.000 1.105 1532 Y CB 1.372 39.846 38.460 0.023 0.000 1.258 1532 Y HN -0.281 nan 8.280 nan 0.000 0.478 1533 G N 0.483 109.191 108.800 -0.154 0.000 2.535 1533 G HA2 0.542 4.502 3.960 -0.000 0.000 0.303 1533 G HA3 0.542 4.502 3.960 -0.000 0.000 0.303 1533 G C -1.396 173.354 174.900 -0.251 0.000 1.237 1533 G CA -0.640 44.295 45.100 -0.274 0.000 0.986 1533 G HN 0.444 nan 8.290 nan 0.000 0.494 1534 M N 0.340 119.768 119.600 -0.286 0.000 2.263 1534 M HA 0.384 4.864 4.480 -0.000 0.000 0.295 1534 M C -1.230 174.830 176.300 -0.400 0.000 1.028 1534 M CA -0.637 54.489 55.300 -0.290 0.000 0.921 1534 M CB 1.775 34.311 32.600 -0.106 0.000 1.601 1534 M HN 0.545 nan 8.290 nan 0.000 0.440 1535 H N 2.498 121.271 119.070 -0.494 0.000 2.463 1535 H HA 0.404 4.960 4.556 -0.000 0.000 0.332 1535 H C -1.490 173.370 175.328 -0.779 0.000 1.127 1535 H CA 0.108 55.823 56.048 -0.554 0.000 1.238 1535 H CB 1.032 30.235 29.762 -0.931 0.000 1.478 1535 H HN 0.723 nan 8.280 nan 0.000 0.499 1536 W N 2.260 123.377 121.300 -0.304 0.000 2.538 1536 W HA 0.441 5.101 4.660 -0.000 0.000 0.322 1536 W C -0.763 175.635 176.519 -0.201 0.000 1.028 1536 W CA -0.420 56.782 57.345 -0.240 0.000 1.228 1536 W CB 1.368 30.667 29.460 -0.269 0.000 1.356 1536 W HN 0.154 nan 8.180 nan 0.000 0.452 1537 V N 3.362 123.343 119.914 0.112 0.000 2.769 1537 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 1537 V C -0.346 175.941 176.094 0.323 0.000 1.061 1537 V CA -1.584 60.857 62.300 0.236 0.000 0.931 1537 V CB 1.908 33.913 31.823 0.305 0.000 1.010 1537 V HN 0.379 nan 8.190 nan 0.000 0.433 1538 K N 3.253 123.806 120.400 0.254 0.000 2.244 1538 K HA 0.572 4.892 4.320 -0.000 0.000 0.260 1538 K C -0.883 175.765 176.600 0.079 0.000 0.951 1538 K CA -0.540 55.777 56.287 0.050 0.000 0.826 1538 K CB 1.682 34.189 32.500 0.011 0.000 1.108 1538 K HN 0.805 nan 8.250 nan 0.000 0.433 1539 Q N 2.844 122.624 119.800 -0.032 0.000 2.325 1539 Q HA 0.316 4.656 4.340 -0.000 0.000 0.270 1539 Q C -1.728 174.195 176.000 -0.129 0.000 1.020 1539 Q CA -0.596 55.214 55.803 0.011 0.000 0.785 1539 Q CB 1.626 30.450 28.738 0.142 0.000 1.259 1539 Q HN 0.753 nan 8.270 nan 0.000 0.452 1540 S N 2.643 118.299 115.700 -0.074 0.000 2.548 1540 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 1540 S C -0.803 173.823 174.600 0.043 0.000 1.129 1540 S CA -0.885 57.286 58.200 -0.048 0.000 0.931 1540 S CB 1.195 64.400 63.200 0.010 0.000 1.068 1540 S HN 0.694 nan 8.310 nan 0.000 0.480 1541 H N 1.975 121.072 119.070 0.043 0.000 2.557 1541 H HA 0.663 5.219 4.556 -0.000 0.000 0.236 1541 H C 0.813 176.169 175.328 0.047 0.000 1.676 1541 H CA -0.005 56.071 56.048 0.047 0.000 1.197 1541 H CB 0.162 29.950 29.762 0.043 0.000 1.604 1541 H HN 0.857 nan 8.280 nan 0.000 0.509 1542 A N -0.045 122.885 122.820 0.182 0.000 2.701 1542 A HA 0.225 4.545 4.320 -0.000 0.000 0.241 1542 A C 1.243 178.895 177.584 0.114 0.000 1.231 1542 A CA -0.197 51.911 52.037 0.118 0.000 1.003 1542 A CB 0.751 19.810 19.000 0.098 0.000 1.281 1542 A HN 0.316 nan 8.150 nan 0.000 0.600 1543 K N -1.428 119.059 120.400 0.145 0.000 2.504 1543 K HA 0.222 4.542 4.320 -0.000 0.000 0.189 1543 K C 0.452 177.155 176.600 0.170 0.000 1.803 1543 K CA 0.669 57.038 56.287 0.137 0.000 1.040 1543 K CB 0.585 33.164 32.500 0.133 0.000 1.587 1543 K HN 0.283 nan 8.250 nan 0.000 0.584 1544 S N 0.644 116.478 115.700 0.223 0.000 3.330 1544 S HA -0.220 4.250 4.470 -0.000 0.000 0.630 1544 S C -0.188 174.524 174.600 0.187 0.000 2.776 1544 S CA 0.602 58.953 58.200 0.251 0.000 3.494 1544 S CB -0.879 62.490 63.200 0.282 0.000 0.291 1544 S HN 0.280 nan 8.310 nan 0.000 1.451 1545 L N 1.647 122.988 121.223 0.196 0.000 2.499 1545 L HA 0.287 4.627 4.340 -0.000 0.000 0.273 1545 L C 0.525 177.561 176.870 0.275 0.000 1.195 1545 L CA 0.767 55.747 54.840 0.234 0.000 0.882 1545 L CB -0.061 42.140 42.059 0.237 0.000 1.133 1545 L HN 0.517 nan 8.230 nan 0.000 0.483 1546 E N 2.385 122.790 120.200 0.341 0.000 2.278 1546 E HA 0.121 4.470 4.350 -0.000 0.000 0.272 1546 E C -1.546 175.368 176.600 0.524 0.000 0.890 1546 E CA -0.747 55.908 56.400 0.425 0.000 0.770 1546 E CB 2.152 32.140 29.700 0.480 0.000 1.212 1546 E HN 0.439 nan 8.360 nan 0.000 0.415 1547 W N 5.103 126.617 121.300 0.356 0.000 2.303 1547 W HA 0.204 4.864 4.660 0.000 0.000 0.318 1547 W C 0.046 176.828 176.519 0.439 0.000 1.362 1547 W CA 0.140 57.703 57.345 0.363 0.000 1.234 1547 W CB 0.402 30.069 29.460 0.345 0.000 1.248 1547 W HN 0.648 nan 8.180 nan 0.000 0.546 1548 I N 4.827 125.320 120.570 -0.128 0.000 3.081 1548 I HA 0.325 4.495 4.170 -0.000 0.000 0.274 1548 I C 1.401 177.159 176.117 -0.597 0.000 1.178 1548 I CA 0.843 62.056 61.300 -0.145 0.000 1.460 1548 I CB -0.322 37.459 38.000 -0.365 0.000 1.137 1548 I HN 0.616 nan 8.210 nan 0.000 0.443 1549 G N 0.976 108.896 108.800 -1.467 0.000 2.333 1549 G HA2 0.338 4.297 3.960 -0.000 0.000 0.288 1549 G HA3 0.338 4.297 3.960 -0.000 0.000 0.288 1549 G C -1.948 172.506 174.900 -0.744 0.000 1.286 1549 G CA -0.466 43.749 45.100 -1.475 0.000 0.865 1549 G HN 0.014 nan 8.290 nan 0.000 0.506 1550 I N -0.697 119.845 120.570 -0.048 0.000 2.722 1550 I HA 0.739 4.909 4.170 -0.000 0.000 0.292 1550 I C -1.921 174.245 176.117 0.083 0.000 1.267 1550 I CA -1.187 60.133 61.300 0.033 0.000 1.036 1550 I CB 1.906 39.992 38.000 0.143 0.000 1.281 1550 I HN 0.725 nan 8.210 nan 0.000 0.423 1551 I N 5.971 126.554 120.570 0.022 0.000 2.418 1551 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 1551 I C -0.607 175.492 176.117 -0.030 0.000 1.008 1551 I CA -0.070 61.266 61.300 0.060 0.000 1.104 1551 I CB 1.930 40.013 38.000 0.137 0.000 1.264 1551 I HN 0.518 nan 8.210 nan 0.000 0.438 1552 S N 5.136 120.824 115.700 -0.021 0.000 2.430 1552 S HA 0.089 4.559 4.470 -0.000 0.000 0.282 1552 S C 1.608 176.197 174.600 -0.019 0.000 1.186 1552 S CA 0.237 58.401 58.200 -0.059 0.000 1.060 1552 S CB 0.250 63.450 63.200 -0.000 0.000 0.966 1552 S HN 0.829 nan 8.310 nan 0.000 0.501 1553 T N 1.031 115.535 114.554 -0.083 0.000 2.778 1553 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 1553 T C 1.413 176.158 174.700 0.075 0.000 1.050 1553 T CA 1.282 63.333 62.100 -0.082 0.000 1.137 1553 T CB -0.468 68.153 68.868 -0.411 0.000 0.860 1553 T HN 0.635 nan 8.240 nan 0.000 0.468 1554 Y N 2.397 122.671 120.300 -0.044 0.000 2.205 1554 Y HA 0.077 4.627 4.550 -0.000 0.000 0.292 1554 Y C 2.958 178.868 175.900 0.015 0.000 1.119 1554 Y CA 1.387 59.487 58.100 -0.000 0.000 1.117 1554 Y CB -0.565 37.887 38.460 -0.014 0.000 1.037 1554 Y HN 0.343 nan 8.280 nan 0.000 0.510 1555 S N -0.499 115.247 115.700 0.077 0.000 2.382 1555 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 1555 S C 1.922 176.501 174.600 -0.034 0.000 1.027 1555 S CA 1.415 59.609 58.200 -0.010 0.000 0.991 1555 S CB -1.057 62.187 63.200 0.074 0.000 0.823 1555 S HN 1.101 nan 8.310 nan 0.000 0.469 1556 G N 0.706 109.511 108.800 0.008 0.000 2.143 1556 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 1556 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 1556 G C -0.300 174.616 174.900 0.026 0.000 0.981 1556 G CA 0.239 45.350 45.100 0.019 0.000 0.665 1556 G HN 0.753 nan 8.290 nan 0.000 0.528 1557 D N 0.598 121.018 120.400 0.034 0.000 2.210 1557 D HA 0.724 5.364 4.640 -0.000 0.000 0.249 1557 D C 0.612 176.947 176.300 0.059 0.000 1.078 1557 D CA 0.800 54.822 54.000 0.037 0.000 0.875 1557 D CB 1.010 41.839 40.800 0.049 0.000 1.175 1557 D HN 0.629 nan 8.370 nan 0.000 0.440 1558 A N 2.103 124.943 122.820 0.033 0.000 2.312 1558 A HA 0.834 5.154 4.320 -0.000 0.000 0.310 1558 A C -0.846 176.764 177.584 0.044 0.000 1.139 1558 A CA -0.558 51.522 52.037 0.072 0.000 0.886 1558 A CB 1.430 20.507 19.000 0.129 0.000 1.350 1558 A HN 0.487 nan 8.150 nan 0.000 0.479 1559 S N -0.887 114.913 115.700 0.166 0.000 2.649 1559 S HA 0.560 5.030 4.470 -0.000 0.000 0.274 1559 S C -1.391 173.487 174.600 0.464 0.000 1.176 1559 S CA -0.450 57.898 58.200 0.246 0.000 0.988 1559 S CB 0.548 64.013 63.200 0.442 0.000 1.071 1559 S HN 0.473 nan 8.310 nan 0.000 0.478 1560 Y N 1.833 122.251 120.300 0.196 0.000 2.861 1560 Y HA 0.612 5.162 4.550 -0.000 0.000 0.370 1560 Y C 0.861 176.961 175.900 0.334 0.000 1.249 1560 Y CA -1.529 56.657 58.100 0.144 0.000 1.306 1560 Y CB 0.288 38.820 38.460 0.120 0.000 1.503 1560 Y HN 0.610 nan 8.280 nan 0.000 0.750 1561 N N 0.135 119.133 118.700 0.496 0.000 2.260 1561 N HA 0.093 4.833 4.740 -0.000 0.000 0.293 1561 N C 0.333 176.001 175.510 0.264 0.000 1.058 1561 N CA -0.241 53.076 53.050 0.444 0.000 0.824 1561 N CB 1.814 40.592 38.487 0.485 0.000 1.551 1561 N HN 0.382 nan 8.380 nan 0.000 0.475 1562 Q N 2.123 122.041 119.800 0.196 0.000 2.124 1562 Q HA -0.261 4.079 4.340 -0.000 0.000 0.215 1562 Q C 0.824 176.851 176.000 0.045 0.000 1.015 1562 Q CA 2.089 57.961 55.803 0.115 0.000 0.890 1562 Q CB -0.266 28.519 28.738 0.079 0.000 0.966 1562 Q HN 0.586 nan 8.270 nan 0.000 0.412 1563 K N -0.010 120.357 120.400 -0.053 0.000 2.015 1563 K HA -0.167 4.153 4.320 -0.000 0.000 0.220 1563 K C 1.820 178.220 176.600 -0.334 0.000 1.055 1563 K CA 1.746 57.858 56.287 -0.292 0.000 0.951 1563 K CB -0.621 31.522 32.500 -0.595 0.000 0.725 1563 K HN 0.198 nan 8.250 nan 0.000 0.449 1564 F N 0.963 120.950 119.950 0.063 0.000 2.773 1564 F HA 0.177 4.703 4.527 -0.000 0.000 0.304 1564 F C 0.594 176.370 175.800 -0.039 0.000 1.129 1564 F CA -0.246 57.743 58.000 -0.019 0.000 1.378 1564 F CB -0.398 38.538 39.000 -0.108 0.000 1.095 1564 F HN -0.126 nan 8.300 nan 0.000 0.565 1565 K N 0.559 121.077 120.400 0.198 0.000 2.451 1565 K HA 0.265 4.585 4.320 -0.000 0.000 0.280 1565 K C 1.340 178.047 176.600 0.179 0.000 1.020 1565 K CA 0.934 57.390 56.287 0.282 0.000 1.008 1565 K CB 0.206 32.867 32.500 0.269 0.000 0.917 1565 K HN 0.435 nan 8.250 nan 0.000 0.478 1566 G N 3.068 111.983 108.800 0.191 0.000 2.168 1566 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 1566 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 1566 G C 0.806 175.745 174.900 0.065 0.000 0.977 1566 G CA 0.606 45.773 45.100 0.112 0.000 0.659 1566 G HN 0.644 nan 8.290 nan 0.000 0.533 1567 K N -0.350 120.082 120.400 0.054 0.000 2.362 1567 K HA 0.614 4.934 4.320 -0.000 0.000 0.203 1567 K C 1.405 177.959 176.600 -0.077 0.000 1.198 1567 K CA 1.164 57.472 56.287 0.035 0.000 0.908 1567 K CB 0.240 32.828 32.500 0.148 0.000 1.236 1567 K HN 0.779 nan 8.250 nan 0.000 0.487 1568 A N 0.556 123.268 122.820 -0.180 0.000 2.281 1568 A HA 0.670 4.990 4.320 -0.000 0.000 0.329 1568 A C -0.918 176.435 177.584 -0.384 0.000 1.122 1568 A CA -0.231 51.569 52.037 -0.395 0.000 0.850 1568 A CB 1.010 19.650 19.000 -0.601 0.000 1.207 1568 A HN 0.146 nan 8.150 nan 0.000 0.495 1569 T N 1.448 115.793 114.554 -0.348 0.000 3.422 1569 T HA 0.304 4.654 4.350 -0.000 0.000 0.327 1569 T C -0.622 174.004 174.700 -0.123 0.000 0.840 1569 T CA -0.189 61.856 62.100 -0.093 0.000 1.126 1569 T CB 0.002 68.844 68.868 -0.043 0.000 1.008 1569 T HN 0.560 nan 8.240 nan 0.000 0.485 1570 M N 3.416 123.002 119.600 -0.023 0.000 2.146 1570 M HA 0.430 4.910 4.480 -0.000 0.000 0.352 1570 M C 0.215 176.541 176.300 0.044 0.000 1.343 1570 M CA -0.065 55.198 55.300 -0.062 0.000 1.115 1570 M CB 0.715 33.318 32.600 0.006 0.000 1.657 1570 M HN 0.687 nan 8.290 nan 0.000 0.471 1571 T N 0.788 115.361 114.554 0.031 0.000 2.916 1571 T HA 0.674 5.024 4.350 -0.000 0.000 0.298 1571 T C -0.583 174.203 174.700 0.142 0.000 1.031 1571 T CA -0.876 61.259 62.100 0.057 0.000 0.993 1571 T CB 1.886 70.750 68.868 -0.006 0.000 1.045 1571 T HN 0.457 nan 8.240 nan 0.000 0.454 1572 V N 0.850 120.852 119.914 0.148 0.000 3.369 1572 V HA 0.833 4.953 4.120 -0.000 0.000 0.301 1572 V C -1.100 175.099 176.094 0.174 0.000 1.184 1572 V CA -0.650 61.803 62.300 0.255 0.000 1.013 1572 V CB 2.038 34.031 31.823 0.284 0.000 1.230 1572 V HN 1.213 nan 8.190 nan 0.000 0.464 1573 D N 0.164 120.696 120.400 0.220 0.000 2.634 1573 D HA 0.183 4.823 4.640 -0.000 0.000 0.236 1573 D C 0.548 176.892 176.300 0.073 0.000 1.323 1573 D CA -0.086 53.968 54.000 0.091 0.000 0.884 1573 D CB 0.539 41.361 40.800 0.036 0.000 1.496 1573 D HN 0.554 nan 8.370 nan 0.000 0.525 1574 K N 1.354 121.835 120.400 0.134 0.000 1.974 1574 K HA -0.341 3.979 4.320 -0.000 0.000 0.232 1574 K C 1.670 178.273 176.600 0.005 0.000 1.027 1574 K CA 2.949 59.327 56.287 0.151 0.000 1.049 1574 K CB -0.459 32.113 32.500 0.121 0.000 0.732 1574 K HN 0.456 nan 8.250 nan 0.000 0.452 1575 S N -0.088 115.613 115.700 0.001 0.000 2.615 1575 S HA -0.346 4.124 4.470 -0.000 0.000 0.330 1575 S C 1.840 176.396 174.600 -0.074 0.000 1.300 1575 S CA 2.803 60.985 58.200 -0.029 0.000 1.166 1575 S CB -1.514 61.669 63.200 -0.028 0.000 1.246 1575 S HN 0.675 nan 8.310 nan 0.000 0.442 1576 S N -0.266 115.366 115.700 -0.112 0.000 2.575 1576 S HA 0.525 4.995 4.470 -0.000 0.000 0.237 1576 S C 0.351 174.764 174.600 -0.311 0.000 0.975 1576 S CA 0.249 58.360 58.200 -0.149 0.000 0.960 1576 S CB -0.181 62.972 63.200 -0.079 0.000 0.822 1576 S HN 0.907 nan 8.310 nan 0.000 0.472 1577 S N 1.157 116.517 115.700 -0.567 0.000 3.405 1577 S HA -0.119 4.351 4.470 -0.000 0.000 0.373 1577 S C -0.085 173.809 174.600 -1.176 0.000 0.939 1577 S CA 0.951 58.330 58.200 -1.367 0.000 1.295 1577 S CB -2.013 60.727 63.200 -0.767 0.000 0.919 1577 S HN 0.801 nan 8.310 nan 0.000 0.535 1578 T N 1.057 115.117 114.554 -0.823 0.000 2.933 1578 T HA 0.743 5.093 4.350 -0.000 0.000 0.305 1578 T C -0.181 174.582 174.700 0.105 0.000 1.092 1578 T CA -0.038 61.909 62.100 -0.255 0.000 1.008 1578 T CB 2.021 70.835 68.868 -0.091 0.000 1.102 1578 T HN 0.635 nan 8.240 nan 0.000 0.469 1579 A N 2.132 125.076 122.820 0.207 0.000 2.340 1579 A HA 0.875 5.195 4.320 -0.000 0.000 0.331 1579 A C -1.607 176.063 177.584 0.142 0.000 1.140 1579 A CA -0.647 51.640 52.037 0.418 0.000 0.801 1579 A CB 0.794 20.145 19.000 0.585 0.000 1.234 1579 A HN 0.824 nan 8.150 nan 0.000 0.469 1580 Y N 0.524 120.865 120.300 0.068 0.000 2.509 1580 Y HA 0.665 5.215 4.550 -0.000 0.000 0.341 1580 Y C 0.213 175.822 175.900 -0.485 0.000 1.038 1580 Y CA -0.783 57.230 58.100 -0.146 0.000 1.089 1580 Y CB 2.298 40.691 38.460 -0.111 0.000 1.241 1580 Y HN 0.486 nan 8.280 nan 0.000 0.468 1581 M N 2.584 121.845 119.600 -0.565 0.000 2.165 1581 M HA 0.219 4.699 4.480 -0.000 0.000 0.283 1581 M C -1.485 174.519 176.300 -0.493 0.000 0.978 1581 M CA -0.306 54.487 55.300 -0.846 0.000 0.948 1581 M CB 2.040 33.700 32.600 -1.567 0.000 1.599 1581 M HN 0.759 nan 8.290 nan 0.000 0.450 1582 E N 4.084 124.059 120.200 -0.376 0.000 2.145 1582 E HA 0.482 4.832 4.350 -0.000 0.000 0.270 1582 E C -1.763 174.675 176.600 -0.269 0.000 0.906 1582 E CA -0.705 55.541 56.400 -0.257 0.000 0.761 1582 E CB 1.441 31.047 29.700 -0.156 0.000 1.116 1582 E HN 0.491 nan 8.360 nan 0.000 0.408 1583 L N 3.739 124.810 121.223 -0.253 0.000 2.276 1583 L HA 0.485 4.825 4.340 -0.000 0.000 0.286 1583 L C -0.018 176.780 176.870 -0.120 0.000 1.024 1583 L CA -0.132 54.580 54.840 -0.215 0.000 0.826 1583 L CB 1.260 43.159 42.059 -0.268 0.000 1.211 1583 L HN 0.569 nan 8.230 nan 0.000 0.422 1584 A N 3.169 125.939 122.820 -0.083 0.000 2.269 1584 A HA 0.784 5.104 4.320 -0.000 0.000 0.327 1584 A C 0.196 177.767 177.584 -0.021 0.000 1.112 1584 A CA -0.698 51.312 52.037 -0.046 0.000 0.865 1584 A CB 0.419 19.397 19.000 -0.037 0.000 1.227 1584 A HN 0.746 nan 8.150 nan 0.000 0.498 1585 R N -0.850 119.644 120.500 -0.010 0.000 3.127 1585 R HA -0.158 4.182 4.340 -0.000 0.000 0.247 1585 R C -0.972 175.336 176.300 0.013 0.000 0.896 1585 R CA 0.218 56.320 56.100 0.004 0.000 0.624 1585 R CB -1.915 28.391 30.300 0.010 0.000 1.154 1585 R HN 0.538 nan 8.270 nan 0.000 0.474 1586 L N 0.283 121.512 121.223 0.010 0.000 2.426 1586 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 1586 L C 1.097 177.988 176.870 0.036 0.000 1.169 1586 L CA 0.544 55.398 54.840 0.023 0.000 0.836 1586 L CB 1.320 43.390 42.059 0.018 0.000 1.112 1586 L HN 0.248 nan 8.230 nan 0.000 0.465 1587 T N -0.422 114.164 114.554 0.053 0.000 2.903 1587 T HA 0.186 4.536 4.350 -0.000 0.000 0.299 1587 T C 0.806 175.548 174.700 0.070 0.000 1.093 1587 T CA -0.339 61.794 62.100 0.055 0.000 1.002 1587 T CB 1.512 70.412 68.868 0.054 0.000 1.127 1587 T HN 0.654 nan 8.240 nan 0.000 0.488 1588 S N 2.236 117.973 115.700 0.062 0.000 2.559 1588 S HA -0.074 4.396 4.470 -0.000 0.000 0.250 1588 S C 1.176 175.824 174.600 0.081 0.000 0.977 1588 S CA 0.649 58.891 58.200 0.069 0.000 0.958 1588 S CB -0.278 62.953 63.200 0.051 0.000 0.751 1588 S HN 0.702 nan 8.310 nan 0.000 0.534 1589 E N 1.547 121.802 120.200 0.091 0.000 2.318 1589 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 1589 E C 0.925 177.610 176.600 0.141 0.000 0.998 1589 E CA 0.501 56.965 56.400 0.107 0.000 0.859 1589 E CB -0.193 29.572 29.700 0.107 0.000 0.812 1589 E HN 0.648 nan 8.360 nan 0.000 0.492 1590 D N 0.790 121.285 120.400 0.159 0.000 2.347 1590 D HA -0.011 4.628 4.640 -0.000 0.000 0.213 1590 D C 0.211 176.638 176.300 0.211 0.000 0.985 1590 D CA 0.210 54.350 54.000 0.233 0.000 0.879 1590 D CB 0.068 40.992 40.800 0.206 0.000 0.919 1590 D HN -0.149 nan 8.370 nan 0.000 0.526 1591 S N 0.687 116.467 115.700 0.134 0.000 2.555 1591 S HA 0.359 4.829 4.470 -0.000 0.000 0.293 1591 S C 0.357 174.978 174.600 0.035 0.000 1.248 1591 S CA -0.048 58.214 58.200 0.103 0.000 1.096 1591 S CB 0.405 63.662 63.200 0.094 0.000 0.881 1591 S HN 0.424 nan 8.310 nan 0.000 0.498 1592 A N 3.714 126.514 122.820 -0.033 0.000 2.402 1592 A HA 0.481 4.801 4.320 -0.000 0.000 0.295 1592 A C -1.500 175.880 177.584 -0.340 0.000 1.001 1592 A CA -0.859 51.049 52.037 -0.215 0.000 0.592 1592 A CB 0.477 19.268 19.000 -0.348 0.000 1.404 1592 A HN 0.503 nan 8.150 nan 0.000 0.493 1593 I N 0.386 120.728 120.570 -0.381 0.000 2.440 1593 I HA 0.439 4.609 4.170 -0.000 0.000 0.294 1593 I C -0.990 174.776 176.117 -0.585 0.000 0.995 1593 I CA 0.070 61.137 61.300 -0.387 0.000 1.306 1593 I CB 0.534 38.344 38.000 -0.317 0.000 1.407 1593 I HN 0.569 nan 8.210 nan 0.000 0.501 1594 Y N 5.229 125.363 120.300 -0.277 0.000 2.338 1594 Y HA 0.463 5.013 4.550 -0.000 0.000 0.333 1594 Y C -0.610 175.175 175.900 -0.192 0.000 0.968 1594 Y CA -0.604 57.429 58.100 -0.111 0.000 1.123 1594 Y CB 1.545 40.004 38.460 -0.001 0.000 1.165 1594 Y HN 0.321 nan 8.280 nan 0.000 0.452 1595 Y N 1.678 122.115 120.300 0.228 0.000 2.468 1595 Y HA 0.645 5.195 4.550 -0.000 0.000 0.342 1595 Y C 0.079 175.813 175.900 -0.278 0.000 1.021 1595 Y CA -1.252 56.893 58.100 0.075 0.000 1.079 1595 Y CB 1.518 40.131 38.460 0.255 0.000 1.226 1595 Y HN 0.669 nan 8.280 nan 0.000 0.460 1596 c N 0.495 118.831 118.600 -0.440 0.000 2.561 1596 c HA 1.030 5.600 4.570 -0.000 0.000 0.319 1596 c C -0.291 173.395 174.090 -0.673 0.000 1.198 1596 c CA -0.939 54.713 56.329 -1.128 0.000 1.665 1596 c CB 0.473 41.835 42.510 -1.913 0.000 2.258 1596 c HN 1.035 nan 8.230 nan 0.000 0.493 1597 A N 2.555 124.921 122.820 -0.757 0.000 2.549 1597 A HA 0.837 5.157 4.320 -0.000 0.000 0.297 1597 A C -0.672 176.669 177.584 -0.405 0.000 1.061 1597 A CA -0.566 51.093 52.037 -0.630 0.000 0.690 1597 A CB 1.281 19.533 19.000 -1.247 0.000 1.287 1597 A HN 1.071 nan 8.150 nan 0.000 0.402 1598 R N 1.223 121.608 120.500 -0.192 0.000 2.357 1598 R HA 0.544 4.883 4.340 -0.000 0.000 0.296 1598 R C -0.834 175.510 176.300 0.073 0.000 1.052 1598 R CA 0.574 56.624 56.100 -0.083 0.000 0.988 1598 R CB 0.856 31.058 30.300 -0.164 0.000 1.025 1598 R HN 1.000 nan 8.270 nan 0.000 0.469 1599 S N 1.695 117.465 115.700 0.118 0.000 2.745 1599 S HA 0.089 4.559 4.470 -0.000 0.000 0.283 1599 S C 0.786 175.473 174.600 0.144 0.000 1.170 1599 S CA -0.456 57.880 58.200 0.227 0.000 1.119 1599 S CB 1.566 64.965 63.200 0.332 0.000 1.035 1599 S HN 0.698 nan 8.310 nan 0.000 0.483 1600 S N 1.969 117.832 115.700 0.273 0.000 2.419 1600 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 1600 S C 0.925 175.456 174.600 -0.114 0.000 1.019 1600 S CA 1.274 59.530 58.200 0.094 0.000 0.982 1600 S CB -0.463 62.885 63.200 0.247 0.000 0.789 1600 S HN 0.998 nan 8.310 nan 0.000 0.490 1601 T N -1.487 112.992 114.554 -0.125 0.000 2.896 1601 T HA 0.481 4.830 4.350 -0.000 0.000 0.297 1601 T C -0.066 174.677 174.700 0.071 0.000 1.108 1601 T CA -0.770 61.273 62.100 -0.094 0.000 1.004 1601 T CB 0.657 69.451 68.868 -0.123 0.000 1.159 1601 T HN 0.292 nan 8.240 nan 0.000 0.499 1602 W N 1.793 123.177 121.300 0.141 0.000 2.332 1602 W HA -0.059 4.601 4.660 -0.000 0.000 0.321 1602 W C 2.215 179.009 176.519 0.457 0.000 1.219 1602 W CA 1.694 59.225 57.345 0.309 0.000 1.277 1602 W CB -1.322 28.238 29.460 0.167 0.000 1.161 1602 W HN 0.932 nan 8.180 nan 0.000 0.476 1603 Y N 0.014 120.499 120.300 0.308 0.000 2.315 1603 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 1603 Y C 0.826 176.789 175.900 0.106 0.000 1.154 1603 Y CA 0.616 58.804 58.100 0.146 0.000 1.229 1603 Y CB -1.199 37.306 38.460 0.075 0.000 0.980 1603 Y HN 0.188 nan 8.280 nan 0.000 0.540 1604 Y N -1.105 119.213 120.300 0.031 0.000 2.524 1604 Y HA 0.606 5.156 4.550 -0.000 0.000 0.344 1604 Y C -1.437 174.627 175.900 0.273 0.000 1.012 1604 Y CA -2.380 55.559 58.100 -0.267 0.000 1.068 1604 Y CB 1.052 39.174 38.460 -0.563 0.000 1.249 1604 Y HN -0.157 nan 8.280 nan 0.000 0.468 1605 F N 3.337 123.473 119.950 0.311 0.000 2.361 1605 F HA 0.171 4.698 4.527 -0.000 0.000 0.364 1605 F C 0.805 176.734 175.800 0.216 0.000 1.117 1605 F CA -1.012 57.108 58.000 0.198 0.000 1.071 1605 F CB 1.062 40.019 39.000 -0.072 0.000 1.188 1605 F HN 0.776 nan 8.300 nan 0.000 0.464 1606 D N 2.503 123.162 120.400 0.432 0.000 2.173 1606 D HA -0.204 4.436 4.640 -0.000 0.000 0.205 1606 D C -0.218 176.059 176.300 -0.038 0.000 1.002 1606 D CA 2.038 56.170 54.000 0.219 0.000 0.881 1606 D CB 0.104 41.125 40.800 0.369 0.000 1.062 1606 D HN 0.297 nan 8.370 nan 0.000 0.459 1607 Y N -1.996 118.362 120.300 0.096 0.000 2.485 1607 Y HA 0.338 4.887 4.550 -0.000 0.000 0.345 1607 Y C -0.296 175.705 175.900 0.168 0.000 0.998 1607 Y CA -1.021 57.165 58.100 0.143 0.000 1.059 1607 Y CB 1.159 39.601 38.460 -0.030 0.000 1.234 1607 Y HN 0.005 nan 8.280 nan 0.000 0.461 1608 W N 0.350 121.696 121.300 0.077 0.000 2.655 1608 W HA 0.701 5.360 4.660 -0.000 0.000 0.358 1608 W C 0.620 177.171 176.519 0.053 0.000 1.100 1608 W CA -1.070 56.292 57.345 0.029 0.000 1.195 1608 W CB 0.717 30.157 29.460 -0.032 0.000 1.403 1608 W HN 0.681 nan 8.180 nan 0.000 0.589 1609 G N 0.511 109.482 108.800 0.284 0.000 2.514 1609 G HA2 0.312 4.272 3.960 -0.000 0.000 0.245 1609 G HA3 0.312 4.272 3.960 -0.000 0.000 0.245 1609 G C -0.186 174.890 174.900 0.293 0.000 1.488 1609 G CA -0.135 45.087 45.100 0.204 0.000 1.063 1609 G HN 0.501 nan 8.290 nan 0.000 0.557 1610 Q N -1.324 118.616 119.800 0.234 0.000 2.164 1610 Q HA 0.480 4.820 4.340 -0.000 0.000 0.226 1610 Q C 0.643 176.763 176.000 0.200 0.000 0.813 1610 Q CA 0.154 56.091 55.803 0.225 0.000 0.978 1610 Q CB 0.778 29.588 28.738 0.119 0.000 1.149 1610 Q HN 1.377 nan 8.270 nan 0.000 0.489 1611 G N 0.379 109.241 108.800 0.104 0.000 2.716 1611 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 1611 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 1611 G C -0.565 174.230 174.900 -0.174 0.000 1.337 1611 G CA -0.378 44.485 45.100 -0.395 0.000 0.829 1611 G HN 0.176 nan 8.290 nan 0.000 0.599 1612 T N 1.615 116.064 114.554 -0.174 0.000 3.008 1612 T HA 0.548 4.897 4.350 -0.000 0.000 0.328 1612 T C 0.239 174.932 174.700 -0.011 0.000 1.020 1612 T CA -0.155 61.925 62.100 -0.033 0.000 1.043 1612 T CB 1.395 70.292 68.868 0.049 0.000 1.010 1612 T HN 0.845 nan 8.240 nan 0.000 0.466 1613 T N 3.978 118.515 114.554 -0.028 0.000 2.853 1613 T HA 0.307 4.657 4.350 -0.000 0.000 0.298 1613 T C -0.123 174.609 174.700 0.054 0.000 0.978 1613 T CA -0.148 61.946 62.100 -0.010 0.000 1.152 1613 T CB 0.123 68.979 68.868 -0.019 0.000 0.914 1613 T HN 0.351 nan 8.240 nan 0.000 0.539 1614 L N 4.421 125.703 121.223 0.098 0.000 2.333 1614 L HA 0.544 4.884 4.340 -0.000 0.000 0.280 1614 L C -0.368 176.570 176.870 0.114 0.000 1.004 1614 L CA -0.048 54.876 54.840 0.140 0.000 0.820 1614 L CB 1.858 44.082 42.059 0.276 0.000 1.247 1614 L HN 0.573 nan 8.230 nan 0.000 0.416 1615 T N 4.628 119.243 114.554 0.103 0.000 2.864 1615 T HA 0.478 4.828 4.350 -0.000 0.000 0.299 1615 T C -0.726 174.051 174.700 0.127 0.000 1.011 1615 T CA -0.358 61.814 62.100 0.119 0.000 0.975 1615 T CB 1.263 70.208 68.868 0.127 0.000 0.962 1615 T HN 0.292 nan 8.240 nan 0.000 0.448 1616 V N 4.524 124.509 119.914 0.119 0.000 2.364 1616 V HA 0.742 4.862 4.120 -0.000 0.000 0.272 1616 V C 0.036 176.191 176.094 0.101 0.000 1.036 1616 V CA -0.334 62.024 62.300 0.098 0.000 0.880 1616 V CB 0.738 32.610 31.823 0.082 0.000 0.991 1616 V HN 1.080 nan 8.190 nan 0.000 0.460 1617 S N 2.737 118.496 115.700 0.099 0.000 2.543 1617 S HA 0.437 4.907 4.470 -0.000 0.000 0.274 1617 S C -0.505 174.096 174.600 0.002 0.000 1.149 1617 S CA -0.469 57.767 58.200 0.060 0.000 0.866 1617 S CB 1.867 65.141 63.200 0.125 0.000 1.111 1617 S HN 0.823 nan 8.310 nan 0.000 0.457 1618 S N 0.869 116.531 115.700 -0.062 0.000 2.891 1618 S HA 0.739 5.209 4.470 -0.000 0.000 0.186 1618 S C -0.104 174.389 174.600 -0.179 0.000 1.401 1618 S CA -0.342 57.809 58.200 -0.082 0.000 1.035 1618 S CB -0.007 63.160 63.200 -0.054 0.000 1.293 1618 S HN 1.557 nan 8.310 nan 0.000 0.493 1619 A N 2.923 125.562 122.820 -0.301 0.000 2.381 1619 A HA 0.686 5.006 4.320 -0.000 0.000 0.299 1619 A C -0.272 177.060 177.584 -0.420 0.000 1.049 1619 A CA -0.877 50.835 52.037 -0.541 0.000 0.715 1619 A CB 1.145 19.432 19.000 -1.188 0.000 1.222 1619 A HN 0.419 nan 8.150 nan 0.000 0.428 1620 K N 1.227 121.488 120.400 -0.232 0.000 2.154 1620 K HA 0.339 4.659 4.320 -0.000 0.000 0.264 1620 K C 0.317 176.954 176.600 0.061 0.000 1.008 1620 K CA -0.057 56.197 56.287 -0.055 0.000 0.937 1620 K CB 0.896 33.380 32.500 -0.026 0.000 1.002 1620 K HN 0.766 nan 8.250 nan 0.000 0.469 1621 T N 1.815 116.475 114.554 0.176 0.000 2.939 1621 T HA 0.036 4.386 4.350 -0.000 0.000 0.319 1621 T C -0.051 174.782 174.700 0.222 0.000 1.082 1621 T CA 0.586 62.853 62.100 0.277 0.000 1.133 1621 T CB 0.235 69.200 68.868 0.161 0.000 1.019 1621 T HN 0.437 nan 8.240 nan 0.000 0.548 1622 T N 2.038 116.783 114.554 0.320 0.000 3.483 1622 T HA 0.528 4.878 4.350 -0.000 0.000 0.329 1622 T C -0.261 174.647 174.700 0.347 0.000 1.014 1622 T CA -0.731 61.520 62.100 0.253 0.000 1.056 1622 T CB 1.164 70.151 68.868 0.198 0.000 1.090 1622 T HN 0.807 nan 8.240 nan 0.000 0.460 1623 A N 5.301 128.272 122.820 0.252 0.000 2.462 1623 A HA 0.614 4.934 4.320 -0.000 0.000 0.243 1623 A C -2.068 175.650 177.584 0.224 0.000 1.076 1623 A CA -0.929 51.279 52.037 0.284 0.000 0.773 1623 A CB -0.232 18.855 19.000 0.145 0.000 1.010 1623 A HN 0.520 nan 8.150 nan 0.000 0.493 1624 P HA 0.243 nan 4.420 nan 0.000 0.277 1624 P C -0.566 176.733 177.300 -0.002 0.000 1.240 1624 P CA -0.252 62.918 63.100 0.117 0.000 0.798 1624 P CB 1.196 32.892 31.700 -0.006 0.000 0.979 1625 S N 0.720 116.395 115.700 -0.042 0.000 2.508 1625 S HA 0.387 4.857 4.470 -0.000 0.000 0.284 1625 S C -0.058 174.221 174.600 -0.534 0.000 1.192 1625 S CA -0.571 57.483 58.200 -0.243 0.000 1.070 1625 S CB 0.750 63.864 63.200 -0.144 0.000 1.004 1625 S HN 0.208 nan 8.310 nan 0.000 0.493 1626 V N 4.508 124.047 119.914 -0.626 0.000 2.448 1626 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 1626 V C -1.395 174.299 176.094 -0.667 0.000 1.025 1626 V CA -0.630 61.335 62.300 -0.559 0.000 0.859 1626 V CB 0.728 32.380 31.823 -0.284 0.000 0.988 1626 V HN 0.792 nan 8.190 nan 0.000 0.431 1627 Y N 5.051 125.364 120.300 0.021 0.000 2.485 1627 Y HA 0.667 5.217 4.550 -0.000 0.000 0.345 1627 Y C -2.471 173.454 175.900 0.043 0.000 0.998 1627 Y CA -3.195 54.925 58.100 0.034 0.000 1.059 1627 Y CB 1.683 40.169 38.460 0.043 0.000 1.234 1627 Y HN 0.435 nan 8.280 nan 0.000 0.461 1628 P HA 0.421 nan 4.420 nan 0.000 0.282 1628 P C -0.955 176.445 177.300 0.166 0.000 1.259 1628 P CA -0.536 62.662 63.100 0.163 0.000 0.826 1628 P CB 1.087 32.878 31.700 0.152 0.000 1.064 1629 L N 0.841 122.153 121.223 0.148 0.000 2.495 1629 L HA 0.560 4.900 4.340 -0.000 0.000 0.248 1629 L C 0.058 176.962 176.870 0.058 0.000 1.229 1629 L CA -0.721 54.184 54.840 0.108 0.000 0.942 1629 L CB 0.753 42.879 42.059 0.112 0.000 1.242 1629 L HN 0.339 nan 8.230 nan 0.000 0.484 1630 A N 2.482 125.352 122.820 0.084 0.000 2.327 1630 A HA 0.764 5.084 4.320 -0.000 0.000 0.283 1630 A C -2.188 175.454 177.584 0.096 0.000 1.127 1630 A CA -1.157 50.934 52.037 0.090 0.000 0.810 1630 A CB 0.140 19.294 19.000 0.256 0.000 1.066 1630 A HN 0.328 nan 8.150 nan 0.000 0.492 1631 P HA 0.180 nan 4.420 nan 0.000 0.271 1631 P C -0.375 176.993 177.300 0.114 0.000 1.233 1631 P CA -0.204 62.953 63.100 0.095 0.000 0.795 1631 P CB 0.233 32.006 31.700 0.120 0.000 0.936 1632 V N 0.469 120.431 119.914 0.080 0.000 2.834 1632 V HA -0.015 4.105 4.120 -0.000 0.000 0.301 1632 V C 2.045 178.180 176.094 0.068 0.000 1.066 1632 V CA -0.263 62.077 62.300 0.066 0.000 1.052 1632 V CB 0.019 31.869 31.823 0.044 0.000 1.021 1632 V HN 1.048 nan 8.190 nan 0.000 0.480 1633 C N 1.985 121.318 119.300 0.055 0.000 2.367 1633 C HA -0.142 4.318 4.460 -0.000 0.000 0.266 1633 C C 1.163 176.179 174.990 0.044 0.000 1.108 1633 C CA 1.058 60.103 59.018 0.045 0.000 1.845 1633 C CB -1.623 26.136 27.740 0.031 0.000 2.155 1633 C HN 1.414 nan 8.230 nan 0.000 0.446 1634 G N 2.416 111.241 108.800 0.041 0.000 2.845 1634 G HA2 0.507 4.467 3.960 -0.000 0.000 0.282 1634 G HA3 0.507 4.467 3.960 -0.000 0.000 0.282 1634 G C -0.980 173.944 174.900 0.040 0.000 1.546 1634 G CA 0.308 45.431 45.100 0.038 0.000 1.089 1634 G HN 0.813 nan 8.290 nan 0.000 0.558 1635 D N 1.051 121.481 120.400 0.051 0.000 2.332 1635 D HA 0.323 4.963 4.640 -0.000 0.000 0.252 1635 D C 0.515 176.838 176.300 0.038 0.000 1.050 1635 D CA -0.476 53.551 54.000 0.045 0.000 0.970 1635 D CB 1.464 42.299 40.800 0.059 0.000 1.141 1635 D HN 0.270 nan 8.370 nan 0.000 0.485 1636 T N -1.035 113.536 114.554 0.029 0.000 2.800 1636 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 1636 T C 0.745 175.462 174.700 0.028 0.000 0.939 1636 T CA -0.486 61.628 62.100 0.023 0.000 1.199 1636 T CB -0.965 67.913 68.868 0.016 0.000 0.899 1636 T HN 0.351 nan 8.240 nan 0.000 0.555 1637 T N 4.306 118.878 114.554 0.031 0.000 4.036 1637 T HA 0.198 4.548 4.350 -0.000 0.000 0.251 1637 T C 1.615 176.331 174.700 0.027 0.000 0.981 1637 T CA 0.101 62.223 62.100 0.036 0.000 0.945 1637 T CB -0.852 68.035 68.868 0.033 0.000 1.186 1637 T HN 0.850 nan 8.240 nan 0.000 0.658 1638 G N 1.238 110.051 108.800 0.023 0.000 2.394 1638 G HA2 0.026 3.986 3.960 -0.000 0.000 0.256 1638 G HA3 0.026 3.986 3.960 -0.000 0.000 0.256 1638 G C 1.298 176.208 174.900 0.018 0.000 1.504 1638 G CA -0.166 44.944 45.100 0.017 0.000 1.051 1638 G HN 0.412 nan 8.290 nan 0.000 0.550 1639 S N -0.590 115.117 115.700 0.013 0.000 2.395 1639 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 1639 S C 1.306 175.914 174.600 0.014 0.000 1.027 1639 S CA 1.047 59.254 58.200 0.012 0.000 0.965 1639 S CB -0.177 63.027 63.200 0.006 0.000 0.812 1639 S HN 0.876 nan 8.310 nan 0.000 0.482 1640 S N 0.005 115.711 115.700 0.010 0.000 2.638 1640 S HA 0.774 5.244 4.470 -0.000 0.000 0.302 1640 S C -0.881 173.723 174.600 0.006 0.000 1.096 1640 S CA -0.786 57.416 58.200 0.004 0.000 0.953 1640 S CB 2.015 65.208 63.200 -0.012 0.000 1.107 1640 S HN 0.077 nan 8.310 nan 0.000 0.503 1641 V N 0.821 120.732 119.914 -0.005 0.000 2.735 1641 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 1641 V C -0.972 175.062 176.094 -0.099 0.000 1.061 1641 V CA -0.119 62.172 62.300 -0.016 0.000 0.913 1641 V CB 2.192 34.043 31.823 0.047 0.000 1.005 1641 V HN 1.131 nan 8.190 nan 0.000 0.428 1642 T N 7.554 122.037 114.554 -0.119 0.000 2.829 1642 T HA 0.660 5.010 4.350 -0.000 0.000 0.280 1642 T C -0.656 173.897 174.700 -0.245 0.000 0.999 1642 T CA -0.285 61.712 62.100 -0.171 0.000 0.983 1642 T CB 1.053 69.863 68.868 -0.097 0.000 0.968 1642 T HN 0.554 nan 8.240 nan 0.000 0.446 1643 L N 1.699 122.716 121.223 -0.343 0.000 2.323 1643 L HA 0.916 5.256 4.340 -0.000 0.000 0.265 1643 L C 0.590 177.333 176.870 -0.212 0.000 1.012 1643 L CA -1.007 53.625 54.840 -0.348 0.000 0.820 1643 L CB 2.163 43.904 42.059 -0.530 0.000 1.334 1643 L HN 0.783 nan 8.230 nan 0.000 0.427 1644 G N -0.703 108.114 108.800 0.027 0.000 2.949 1644 G HA2 0.604 4.564 3.960 -0.000 0.000 0.285 1644 G HA3 0.604 4.564 3.960 -0.000 0.000 0.285 1644 G C -2.050 173.121 174.900 0.451 0.000 1.395 1644 G CA -0.436 44.807 45.100 0.239 0.000 0.901 1644 G HN 0.628 nan 8.290 nan 0.000 0.519 1645 c N -0.140 118.690 118.600 0.383 0.000 2.947 1645 c HA 0.578 5.148 4.570 -0.000 0.000 0.401 1645 c C -1.528 172.666 174.090 0.173 0.000 1.019 1645 c CA -0.711 55.749 56.329 0.219 0.000 1.230 1645 c CB 0.259 42.798 42.510 0.048 0.000 1.644 1645 c HN 0.814 nan 8.230 nan 0.000 0.523 1646 L N 6.910 128.224 121.223 0.150 0.000 2.280 1646 L HA 0.738 5.078 4.340 -0.000 0.000 0.287 1646 L C -0.616 176.317 176.870 0.104 0.000 1.023 1646 L CA 0.059 54.999 54.840 0.166 0.000 0.819 1646 L CB 1.524 43.722 42.059 0.231 0.000 1.212 1646 L HN 0.513 nan 8.230 nan 0.000 0.420 1647 V N 6.389 126.356 119.914 0.089 0.000 2.277 1647 V HA 0.428 4.548 4.120 -0.000 0.000 0.269 1647 V C 0.009 176.211 176.094 0.180 0.000 1.036 1647 V CA -0.595 61.729 62.300 0.041 0.000 0.821 1647 V CB 0.554 32.354 31.823 -0.037 0.000 1.052 1647 V HN 0.824 nan 8.190 nan 0.000 0.462 1648 K N 2.735 123.238 120.400 0.172 0.000 2.340 1648 K HA 0.839 5.159 4.320 -0.000 0.000 0.244 1648 K C 0.522 177.252 176.600 0.218 0.000 0.973 1648 K CA -0.118 56.308 56.287 0.232 0.000 0.828 1648 K CB 2.237 34.874 32.500 0.227 0.000 1.226 1648 K HN 0.732 nan 8.250 nan 0.000 0.437 1649 G N 0.697 109.607 108.800 0.183 0.000 2.141 1649 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.231 1649 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.231 1649 G C -0.603 174.411 174.900 0.190 0.000 0.984 1649 G CA 0.632 45.822 45.100 0.150 0.000 0.660 1649 G HN 0.828 nan 8.290 nan 0.000 0.525 1650 Y N -1.162 119.198 120.300 0.100 0.000 2.602 1650 Y HA 0.885 5.435 4.550 -0.000 0.000 0.330 1650 Y C -0.489 175.577 175.900 0.276 0.000 1.114 1650 Y CA -2.893 55.275 58.100 0.113 0.000 1.182 1650 Y CB 1.447 39.835 38.460 -0.120 0.000 1.305 1650 Y HN 0.636 nan 8.280 nan 0.000 0.502 1651 F N 2.201 122.280 119.950 0.215 0.000 2.704 1651 F HA 0.508 5.034 4.527 -0.000 0.000 0.312 1651 F C -3.133 172.923 175.800 0.427 0.000 1.108 1651 F CA -1.855 56.284 58.000 0.232 0.000 1.005 1651 F CB 1.871 40.903 39.000 0.052 0.000 1.277 1651 F HN 0.487 nan 8.300 nan 0.000 0.445 1652 P HA 0.135 nan 4.420 nan 0.000 0.276 1652 P C 0.062 177.294 177.300 -0.113 0.000 1.261 1652 P CA 0.045 62.681 63.100 -0.773 0.000 0.800 1652 P CB 1.084 32.414 31.700 -0.616 0.000 1.066 1653 E N -0.100 119.962 120.200 -0.229 0.000 2.352 1653 E HA -0.152 4.198 4.350 -0.000 0.000 0.203 1653 E C -1.193 175.328 176.600 -0.132 0.000 1.024 1653 E CA 0.713 56.841 56.400 -0.454 0.000 0.842 1653 E CB -1.267 28.023 29.700 -0.682 0.000 0.753 1653 E HN 0.442 nan 8.360 nan 0.000 0.508 1654 P HA 0.096 nan 4.420 nan 0.000 0.280 1654 P C -1.404 175.873 177.300 -0.040 0.000 1.244 1654 P CA 0.012 63.102 63.100 -0.016 0.000 0.784 1654 P CB 1.738 33.446 31.700 0.013 0.000 0.913 1655 V N 2.912 122.755 119.914 -0.118 0.000 2.857 1655 V HA 0.132 4.252 4.120 -0.000 0.000 0.267 1655 V C -0.675 175.313 176.094 -0.176 0.000 1.193 1655 V CA -0.221 61.939 62.300 -0.234 0.000 0.933 1655 V CB 1.204 32.638 31.823 -0.650 0.000 1.073 1655 V HN 0.479 nan 8.190 nan 0.000 0.479 1656 T N 8.085 122.566 114.554 -0.122 0.000 2.928 1656 T HA 0.461 4.811 4.350 -0.000 0.000 0.305 1656 T C -0.522 174.095 174.700 -0.137 0.000 1.035 1656 T CA 0.420 62.458 62.100 -0.104 0.000 1.145 1656 T CB 0.644 69.466 68.868 -0.076 0.000 0.963 1656 T HN 0.650 nan 8.240 nan 0.000 0.545 1657 L N 4.951 126.098 121.223 -0.127 0.000 2.528 1657 L HA 0.554 4.894 4.340 -0.000 0.000 0.267 1657 L C -0.377 176.400 176.870 -0.155 0.000 0.961 1657 L CA -0.410 54.326 54.840 -0.172 0.000 0.866 1657 L CB 1.328 43.290 42.059 -0.163 0.000 1.248 1657 L HN 0.881 nan 8.230 nan 0.000 0.404 1658 T N 0.483 114.910 114.554 -0.212 0.000 2.906 1658 T HA 0.686 5.035 4.350 -0.000 0.000 0.295 1658 T C -1.288 173.277 174.700 -0.226 0.000 1.075 1658 T CA -0.528 61.496 62.100 -0.126 0.000 1.005 1658 T CB 1.518 70.355 68.868 -0.052 0.000 1.136 1658 T HN 0.486 nan 8.240 nan 0.000 0.498 1659 W N 1.050 122.324 121.300 -0.043 0.000 2.429 1659 W HA 0.566 5.226 4.660 -0.000 0.000 0.314 1659 W C 0.863 177.365 176.519 -0.027 0.000 1.062 1659 W CA -0.297 57.025 57.345 -0.038 0.000 1.211 1659 W CB 0.422 29.854 29.460 -0.047 0.000 1.305 1659 W HN 1.010 nan 8.180 nan 0.000 0.476 1660 N N 2.308 121.118 118.700 0.184 0.000 2.693 1660 N HA -0.285 4.455 4.740 -0.000 0.000 0.249 1660 N C -0.064 175.485 175.510 0.065 0.000 1.119 1660 N CA 0.947 54.066 53.050 0.116 0.000 0.717 1660 N CB -0.693 37.876 38.487 0.137 0.000 1.071 1660 N HN 0.528 nan 8.380 nan 0.000 0.555 1661 S N -2.801 112.920 115.700 0.035 0.000 3.812 1661 S HA -0.128 4.342 4.470 -0.000 0.000 0.341 1661 S C 1.223 175.837 174.600 0.023 0.000 1.057 1661 S CA 1.362 59.569 58.200 0.012 0.000 1.015 1661 S CB -1.765 61.438 63.200 0.006 0.000 0.893 1661 S HN 1.208 nan 8.310 nan 0.000 0.476 1662 G N -0.469 108.356 108.800 0.042 0.000 2.217 1662 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 1662 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 1662 G C 0.966 175.888 174.900 0.037 0.000 0.990 1662 G CA 0.688 45.809 45.100 0.035 0.000 0.627 1662 G HN 1.052 nan 8.290 nan 0.000 0.522 1663 S N -0.415 115.312 115.700 0.046 0.000 2.370 1663 S HA 0.058 4.528 4.470 -0.000 0.000 0.226 1663 S C 0.880 175.499 174.600 0.032 0.000 1.033 1663 S CA 1.074 59.296 58.200 0.038 0.000 1.011 1663 S CB 0.006 63.234 63.200 0.047 0.000 0.852 1663 S HN 0.361 nan 8.310 nan 0.000 0.457 1664 L N 1.487 122.742 121.223 0.054 0.000 2.264 1664 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 1664 L C 0.672 177.546 176.870 0.006 0.000 1.044 1664 L CA 0.190 55.041 54.840 0.017 0.000 0.807 1664 L CB 1.284 43.352 42.059 0.017 0.000 1.192 1664 L HN 0.034 nan 8.230 nan 0.000 0.425 1665 S N -0.471 115.206 115.700 -0.038 0.000 3.429 1665 S HA 0.128 4.598 4.470 -0.000 0.000 0.237 1665 S C 0.435 174.972 174.600 -0.106 0.000 1.037 1665 S CA 0.110 58.279 58.200 -0.051 0.000 0.806 1665 S CB 0.177 63.355 63.200 -0.037 0.000 0.882 1665 S HN 0.609 nan 8.310 nan 0.000 0.556 1666 S N 0.965 116.605 115.700 -0.101 0.000 2.564 1666 S HA 0.554 5.024 4.470 -0.000 0.000 0.278 1666 S C 1.196 175.698 174.600 -0.164 0.000 1.333 1666 S CA 0.337 58.459 58.200 -0.129 0.000 1.048 1666 S CB 0.791 63.937 63.200 -0.089 0.000 0.900 1666 S HN 1.383 nan 8.310 nan 0.000 0.505 1667 G N 0.936 109.603 108.800 -0.221 0.000 2.213 1667 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 1667 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 1667 G C 0.051 174.765 174.900 -0.310 0.000 0.991 1667 G CA -0.057 44.913 45.100 -0.217 0.000 0.629 1667 G HN 1.049 nan 8.290 nan 0.000 0.517 1668 V N 1.944 121.643 119.914 -0.357 0.000 2.785 1668 V HA 0.661 4.780 4.120 -0.000 0.000 0.300 1668 V C 0.197 175.994 176.094 -0.495 0.000 1.062 1668 V CA -0.346 61.743 62.300 -0.351 0.000 1.029 1668 V CB 1.555 33.269 31.823 -0.182 0.000 1.024 1668 V HN 0.393 nan 8.190 nan 0.000 0.477 1669 H N 1.536 120.481 119.070 -0.207 0.000 3.287 1669 H HA 0.249 4.804 4.556 -0.000 0.000 0.330 1669 H C -0.532 174.541 175.328 -0.424 0.000 1.064 1669 H CA -0.334 55.498 56.048 -0.359 0.000 1.544 1669 H CB 1.835 31.308 29.762 -0.482 0.000 1.918 1669 H HN 0.697 nan 8.280 nan 0.000 0.477 1670 T N 3.074 117.496 114.554 -0.221 0.000 2.779 1670 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 1670 T C -0.294 174.278 174.700 -0.213 0.000 0.987 1670 T CA -0.498 61.534 62.100 -0.115 0.000 0.966 1670 T CB 0.103 68.992 68.868 0.034 0.000 0.933 1670 T HN 0.135 nan 8.240 nan 0.000 0.442 1671 F N 5.217 125.227 119.950 0.100 0.000 2.371 1671 F HA 0.496 5.023 4.527 -0.000 0.000 0.329 1671 F C -1.393 174.442 175.800 0.058 0.000 1.107 1671 F CA -2.447 55.596 58.000 0.073 0.000 1.137 1671 F CB 0.199 39.236 39.000 0.061 0.000 1.214 1671 F HN 0.435 nan 8.300 nan 0.000 0.536 1672 P HA 0.089 nan 4.420 nan 0.000 0.268 1672 P C -0.817 176.560 177.300 0.128 0.000 1.208 1672 P CA -0.302 62.876 63.100 0.129 0.000 0.777 1672 P CB 0.511 32.274 31.700 0.105 0.000 0.875 1673 A N 2.302 125.163 122.820 0.067 0.000 2.462 1673 A HA 0.380 4.700 4.320 -0.000 0.000 0.243 1673 A C 0.025 177.679 177.584 0.117 0.000 1.076 1673 A CA -0.268 51.810 52.037 0.068 0.000 0.773 1673 A CB -0.065 18.860 19.000 -0.124 0.000 1.010 1673 A HN 0.365 nan 8.150 nan 0.000 0.493 1674 V N 3.795 123.811 119.914 0.169 0.000 2.448 1674 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 1674 V C -0.081 176.139 176.094 0.211 0.000 1.025 1674 V CA -0.807 61.588 62.300 0.159 0.000 0.859 1674 V CB 1.369 33.250 31.823 0.096 0.000 0.988 1674 V HN 0.821 nan 8.190 nan 0.000 0.431 1675 L N 5.626 126.961 121.223 0.188 0.000 2.312 1675 L HA 0.738 5.078 4.340 -0.000 0.000 0.281 1675 L C -0.528 176.319 176.870 -0.038 0.000 1.070 1675 L CA 0.170 55.015 54.840 0.007 0.000 0.805 1675 L CB 1.418 43.443 42.059 -0.058 0.000 1.174 1675 L HN 1.112 nan 8.230 nan 0.000 0.434 1676 Q N 1.777 121.522 119.800 -0.093 0.000 2.545 1676 Q HA 0.344 4.684 4.340 -0.000 0.000 0.273 1676 Q C -0.305 175.647 176.000 -0.081 0.000 0.975 1676 Q CA -0.489 55.278 55.803 -0.060 0.000 0.876 1676 Q CB 0.828 29.554 28.738 -0.021 0.000 1.472 1676 Q HN 0.486 nan 8.270 nan 0.000 0.389 1677 S N 1.217 116.877 115.700 -0.067 0.000 3.587 1677 S HA -0.172 4.298 4.470 -0.000 0.000 0.337 1677 S C -0.290 174.243 174.600 -0.112 0.000 1.119 1677 S CA 1.078 59.236 58.200 -0.070 0.000 0.976 1677 S CB -1.527 61.645 63.200 -0.047 0.000 0.922 1677 S HN 0.881 nan 8.310 nan 0.000 0.503 1678 D N -0.546 119.769 120.400 -0.141 0.000 2.782 1678 D HA -0.201 4.439 4.640 -0.000 0.000 0.231 1678 D C -0.198 175.949 176.300 -0.255 0.000 1.163 1678 D CA 1.449 55.326 54.000 -0.205 0.000 0.680 1678 D CB -0.814 39.865 40.800 -0.202 0.000 1.062 1678 D HN 0.647 nan 8.370 nan 0.000 0.425 1679 L N -0.173 120.915 121.223 -0.225 0.000 2.431 1679 L HA 0.354 4.694 4.340 -0.000 0.000 0.266 1679 L C -0.183 176.525 176.870 -0.269 0.000 0.978 1679 L CA -1.003 53.724 54.840 -0.187 0.000 0.822 1679 L CB 1.590 43.599 42.059 -0.083 0.000 1.310 1679 L HN -0.212 nan 8.230 nan 0.000 0.409 1680 Y N 0.760 120.886 120.300 -0.291 0.000 2.307 1680 Y HA 0.433 4.983 4.550 -0.000 0.000 0.324 1680 Y C 0.612 176.280 175.900 -0.386 0.000 1.238 1680 Y CA -0.141 57.683 58.100 -0.460 0.000 1.280 1680 Y CB 1.628 39.556 38.460 -0.887 0.000 1.248 1680 Y HN 0.353 nan 8.280 nan 0.000 0.508 1681 T N 4.114 118.712 114.554 0.074 0.000 2.886 1681 T HA 0.611 4.960 4.350 -0.000 0.000 0.292 1681 T C -1.504 173.336 174.700 0.234 0.000 1.012 1681 T CA -0.673 61.529 62.100 0.171 0.000 0.982 1681 T CB 0.932 69.874 68.868 0.124 0.000 1.018 1681 T HN 0.547 nan 8.240 nan 0.000 0.451 1682 L N 2.724 124.118 121.223 0.284 0.000 2.393 1682 L HA 0.875 5.215 4.340 -0.000 0.000 0.260 1682 L C -0.917 176.069 176.870 0.195 0.000 1.002 1682 L CA -0.452 54.529 54.840 0.235 0.000 0.818 1682 L CB 2.043 44.249 42.059 0.245 0.000 1.369 1682 L HN 0.815 nan 8.230 nan 0.000 0.412 1683 S N 1.484 117.326 115.700 0.237 0.000 2.595 1683 S HA 0.827 5.297 4.470 -0.000 0.000 0.281 1683 S C -0.976 173.870 174.600 0.410 0.000 1.117 1683 S CA -0.708 57.658 58.200 0.278 0.000 0.873 1683 S CB 1.891 65.228 63.200 0.228 0.000 1.108 1683 S HN 0.647 nan 8.310 nan 0.000 0.477 1684 S N 0.419 116.357 115.700 0.397 0.000 2.541 1684 S HA 0.833 5.303 4.470 -0.000 0.000 0.271 1684 S C -1.108 173.768 174.600 0.459 0.000 1.133 1684 S CA -0.409 58.036 58.200 0.408 0.000 0.876 1684 S CB 1.438 64.890 63.200 0.420 0.000 1.105 1684 S HN 1.437 nan 8.310 nan 0.000 0.470 1685 S N 1.642 117.503 115.700 0.268 0.000 2.599 1685 S HA 0.888 5.358 4.470 -0.000 0.000 0.294 1685 S C -1.034 173.365 174.600 -0.334 0.000 1.094 1685 S CA -0.765 57.462 58.200 0.046 0.000 0.931 1685 S CB 1.550 64.828 63.200 0.131 0.000 1.093 1685 S HN 1.161 nan 8.310 nan 0.000 0.488 1686 V N 0.875 120.407 119.914 -0.637 0.000 2.888 1686 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 1686 V C -1.368 174.446 176.094 -0.466 0.000 1.114 1686 V CA -0.086 61.758 62.300 -0.761 0.000 0.940 1686 V CB 2.251 33.205 31.823 -1.450 0.000 1.021 1686 V HN 1.143 nan 8.190 nan 0.000 0.426 1687 T N 5.560 119.926 114.554 -0.313 0.000 2.840 1687 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 1687 T C -0.681 173.921 174.700 -0.162 0.000 0.991 1687 T CA -0.321 61.658 62.100 -0.201 0.000 0.964 1687 T CB 1.441 70.244 68.868 -0.109 0.000 0.954 1687 T HN 0.687 nan 8.240 nan 0.000 0.438 1688 V N 1.572 121.406 119.914 -0.133 0.000 3.164 1688 V HA 0.594 4.714 4.120 -0.000 0.000 0.313 1688 V C 0.241 176.322 176.094 -0.021 0.000 1.188 1688 V CA -1.358 60.898 62.300 -0.072 0.000 1.058 1688 V CB 1.943 33.731 31.823 -0.058 0.000 1.110 1688 V HN 0.935 nan 8.190 nan 0.000 0.453 1689 T N -0.312 114.246 114.554 0.007 0.000 2.799 1689 T HA 0.094 4.444 4.350 -0.000 0.000 0.296 1689 T C 1.218 175.954 174.700 0.060 0.000 0.947 1689 T CA 0.045 62.160 62.100 0.025 0.000 1.141 1689 T CB 0.744 69.626 68.868 0.024 0.000 0.891 1689 T HN 0.655 nan 8.240 nan 0.000 0.533 1690 S N 2.511 118.247 115.700 0.060 0.000 2.461 1690 S HA -0.201 4.269 4.470 -0.000 0.000 0.249 1690 S C 2.222 176.885 174.600 0.105 0.000 1.012 1690 S CA 1.440 59.696 58.200 0.093 0.000 0.982 1690 S CB -0.426 62.815 63.200 0.068 0.000 0.764 1690 S HN 0.977 nan 8.310 nan 0.000 0.506 1691 S N -0.027 115.720 115.700 0.078 0.000 2.475 1691 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 1691 S C 1.559 176.205 174.600 0.077 0.000 1.042 1691 S CA 0.435 58.671 58.200 0.060 0.000 0.935 1691 S CB -0.613 62.609 63.200 0.037 0.000 0.801 1691 S HN 0.318 nan 8.310 nan 0.000 0.509 1692 T N 1.184 115.799 114.554 0.101 0.000 3.139 1692 T HA 0.061 4.411 4.350 -0.000 0.000 0.267 1692 T C -0.501 174.333 174.700 0.224 0.000 1.164 1692 T CA 0.692 62.865 62.100 0.123 0.000 1.075 1692 T CB -0.442 68.487 68.868 0.101 0.000 0.904 1692 T HN 0.670 nan 8.240 nan 0.000 0.540 1693 W N 0.230 121.532 121.300 0.004 0.000 3.372 1693 W HA 0.415 5.075 4.660 -0.000 0.000 0.315 1693 W C -2.764 173.763 176.519 0.013 0.000 1.223 1693 W CA -1.994 55.358 57.345 0.011 0.000 1.202 1693 W CB 1.236 30.701 29.460 0.010 0.000 1.367 1693 W HN -0.213 nan 8.180 nan 0.000 0.531 1694 P HA -0.028 nan 4.420 nan 0.000 0.242 1694 P C 1.309 178.382 177.300 -0.380 0.000 1.197 1694 P CA 1.086 63.457 63.100 -1.215 0.000 0.765 1694 P CB 0.457 31.490 31.700 -1.111 0.000 0.936 1695 S N -0.273 115.311 115.700 -0.194 0.000 2.434 1695 S HA -0.228 4.241 4.470 -0.000 0.000 0.240 1695 S C 1.007 175.599 174.600 -0.013 0.000 1.052 1695 S CA 1.358 59.514 58.200 -0.073 0.000 1.198 1695 S CB -0.813 62.372 63.200 -0.024 0.000 1.124 1695 S HN 0.310 nan 8.310 nan 0.000 0.426 1696 Q N 0.995 120.828 119.800 0.055 0.000 2.317 1696 Q HA 0.461 4.801 4.340 -0.000 0.000 0.229 1696 Q C 0.065 176.161 176.000 0.160 0.000 0.984 1696 Q CA -0.200 55.657 55.803 0.091 0.000 0.911 1696 Q CB 0.868 29.667 28.738 0.102 0.000 1.217 1696 Q HN 0.521 nan 8.270 nan 0.000 0.501 1697 S N 0.362 116.159 115.700 0.162 0.000 2.549 1697 S HA 0.733 5.203 4.470 -0.000 0.000 0.297 1697 S C -0.517 174.232 174.600 0.248 0.000 1.115 1697 S CA -0.787 57.553 58.200 0.233 0.000 1.059 1697 S CB 0.643 63.935 63.200 0.154 0.000 1.046 1697 S HN 0.496 nan 8.310 nan 0.000 0.506 1698 I N 1.883 122.639 120.570 0.311 0.000 2.530 1698 I HA 0.470 4.640 4.170 -0.000 0.000 0.297 1698 I C -0.271 176.004 176.117 0.264 0.000 1.011 1698 I CA -0.452 60.999 61.300 0.252 0.000 1.107 1698 I CB 2.499 40.591 38.000 0.153 0.000 1.285 1698 I HN 0.643 nan 8.210 nan 0.000 0.436 1699 T N 3.963 118.666 114.554 0.249 0.000 2.912 1699 T HA 0.191 4.541 4.350 -0.000 0.000 0.299 1699 T C -1.204 173.451 174.700 -0.074 0.000 1.052 1699 T CA -0.336 61.827 62.100 0.105 0.000 0.996 1699 T CB 1.695 70.590 68.868 0.045 0.000 1.070 1699 T HN 0.662 nan 8.240 nan 0.000 0.465 1700 c N 4.834 123.210 118.600 -0.373 0.000 2.176 1700 c HA 0.489 5.058 4.570 -0.000 0.000 0.329 1700 c C 0.043 173.841 174.090 -0.487 0.000 1.113 1700 c CA -0.952 54.849 56.329 -0.880 0.000 1.562 1700 c CB -2.254 39.644 42.510 -1.021 0.000 2.040 1700 c HN 0.849 nan 8.230 nan 0.000 0.460 1701 N N 3.814 122.277 118.700 -0.396 0.000 2.401 1701 N HA 0.458 5.198 4.740 -0.000 0.000 0.255 1701 N C -0.655 174.702 175.510 -0.255 0.000 1.110 1701 N CA -0.135 52.770 53.050 -0.242 0.000 0.949 1701 N CB 1.175 39.568 38.487 -0.157 0.000 1.110 1701 N HN 0.490 nan 8.380 nan 0.000 0.490 1702 V N 0.735 120.517 119.914 -0.218 0.000 2.715 1702 V HA 0.923 5.043 4.120 -0.000 0.000 0.310 1702 V C -0.122 175.884 176.094 -0.147 0.000 1.054 1702 V CA -0.942 61.234 62.300 -0.205 0.000 0.928 1702 V CB 1.589 33.276 31.823 -0.227 0.000 1.007 1702 V HN 0.705 nan 8.190 nan 0.000 0.437 1703 A N 1.706 124.445 122.820 -0.135 0.000 2.520 1703 A HA 0.726 5.046 4.320 -0.000 0.000 0.298 1703 A C -1.150 176.409 177.584 -0.042 0.000 1.051 1703 A CA -0.502 51.488 52.037 -0.079 0.000 0.690 1703 A CB 1.434 20.394 19.000 -0.066 0.000 1.281 1703 A HN 1.053 nan 8.150 nan 0.000 0.402 1704 H N 3.545 122.535 119.070 -0.133 0.000 2.854 1704 H HA 0.326 4.881 4.556 -0.000 0.000 0.275 1704 H C -2.246 173.044 175.328 -0.063 0.000 1.198 1704 H CA -2.150 53.823 56.048 -0.125 0.000 1.489 1704 H CB 1.533 31.218 29.762 -0.128 0.000 1.519 1704 H HN 0.367 nan 8.280 nan 0.000 0.503 1705 P HA -0.210 nan 4.420 nan 0.000 0.217 1705 P C 1.332 178.530 177.300 -0.170 0.000 1.148 1705 P CA 1.847 64.905 63.100 -0.071 0.000 0.834 1705 P CB 0.212 31.900 31.700 -0.020 0.000 0.783 1706 A N -0.474 122.168 122.820 -0.297 0.000 2.070 1706 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 1706 A C 2.043 179.402 177.584 -0.375 0.000 1.159 1706 A CA 2.035 53.884 52.037 -0.313 0.000 0.656 1706 A CB -1.034 17.850 19.000 -0.193 0.000 0.800 1706 A HN 0.356 nan 8.150 nan 0.000 0.453 1707 S N -2.308 113.055 115.700 -0.561 0.000 2.730 1707 S HA 0.295 4.765 4.470 -0.000 0.000 0.244 1707 S C 0.332 174.840 174.600 -0.153 0.000 1.022 1707 S CA 0.726 58.762 58.200 -0.273 0.000 1.014 1707 S CB -0.404 62.672 63.200 -0.206 0.000 0.963 1707 S HN 0.723 nan 8.310 nan 0.000 0.540 1708 S N 1.071 116.681 115.700 -0.150 0.000 3.608 1708 S HA -0.121 4.349 4.470 -0.000 0.000 0.382 1708 S C 0.065 174.632 174.600 -0.056 0.000 0.945 1708 S CA 0.975 59.126 58.200 -0.081 0.000 1.256 1708 S CB -2.169 60.997 63.200 -0.058 0.000 0.913 1708 S HN 0.777 nan 8.310 nan 0.000 0.518 1709 T N 1.688 116.212 114.554 -0.050 0.000 2.932 1709 T HA 0.717 5.067 4.350 -0.000 0.000 0.289 1709 T C -0.219 174.465 174.700 -0.026 0.000 1.039 1709 T CA -0.721 61.366 62.100 -0.023 0.000 1.024 1709 T CB 1.737 70.609 68.868 0.007 0.000 1.090 1709 T HN 0.275 nan 8.240 nan 0.000 0.496 1710 K N 1.264 121.644 120.400 -0.033 0.000 2.557 1710 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 1710 K C -1.813 174.754 176.600 -0.055 0.000 0.933 1710 K CA -0.665 55.592 56.287 -0.049 0.000 0.820 1710 K CB 2.352 34.826 32.500 -0.045 0.000 1.330 1710 K HN 0.342 nan 8.250 nan 0.000 0.432 1711 V N 0.983 120.851 119.914 -0.078 0.000 2.925 1711 V HA 0.420 4.540 4.120 -0.000 0.000 0.311 1711 V C -1.364 174.670 176.094 -0.100 0.000 1.104 1711 V CA -0.954 61.297 62.300 -0.083 0.000 0.954 1711 V CB 2.317 34.078 31.823 -0.104 0.000 1.022 1711 V HN 0.702 nan 8.190 nan 0.000 0.427 1712 D N 1.923 122.273 120.400 -0.083 0.000 2.400 1712 D HA 0.307 4.947 4.640 -0.000 0.000 0.272 1712 D C -0.417 175.841 176.300 -0.071 0.000 1.220 1712 D CA -0.421 53.527 54.000 -0.087 0.000 0.897 1712 D CB 1.342 42.108 40.800 -0.056 0.000 1.134 1712 D HN 0.441 nan 8.370 nan 0.000 0.507 1713 K N 1.579 121.919 120.400 -0.100 0.000 2.310 1713 K HA 0.147 4.467 4.320 -0.000 0.000 0.290 1713 K C 0.100 176.685 176.600 -0.026 0.000 1.077 1713 K CA -0.519 55.733 56.287 -0.058 0.000 0.922 1713 K CB 0.603 33.057 32.500 -0.076 0.000 1.057 1713 K HN 0.048 nan 8.250 nan 0.000 0.479 1714 K N 4.956 125.375 120.400 0.032 0.000 2.185 1714 K HA 0.170 4.490 4.320 -0.000 0.000 0.271 1714 K C -0.397 176.290 176.600 0.145 0.000 1.013 1714 K CA -0.616 55.726 56.287 0.092 0.000 0.943 1714 K CB 0.583 33.143 32.500 0.100 0.000 0.998 1714 K HN 0.465 nan 8.250 nan 0.000 0.468 1715 I N 3.925 124.628 120.570 0.222 0.000 2.342 1715 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 1715 I C 0.288 176.657 176.117 0.420 0.000 1.010 1715 I CA -0.116 61.348 61.300 0.274 0.000 1.308 1715 I CB 0.984 39.107 38.000 0.206 0.000 1.400 1715 I HN 0.663 nan 8.210 nan 0.000 0.488 1716 E N 7.344 127.759 120.200 0.358 0.000 2.244 1716 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 1716 E C -2.311 174.510 176.600 0.369 0.000 0.914 1716 E CA -1.511 55.074 56.400 0.308 0.000 0.794 1716 E CB 2.249 32.044 29.700 0.159 0.000 1.210 1716 E HN 0.353 nan 8.360 nan 0.000 0.414 1717 P HA 0.206 nan 4.420 nan 0.000 0.275 1717 P C -0.385 176.991 177.300 0.128 0.000 1.266 1717 P CA -0.307 62.889 63.100 0.160 0.000 0.793 1717 P CB 1.227 32.817 31.700 -0.184 0.000 1.074 1718 R N 0.000 120.573 120.500 0.121 0.000 2.786 1718 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1718 R CA 0.000 56.151 56.100 0.085 0.000 0.921 1718 R CB 0.000 30.354 30.300 0.090 0.000 0.687 1718 R HN 0.000 nan 8.270 nan 0.000 0.535