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 3gxb_1_B DATA FIRST_RESID 1495 DATA SEQUENCE MVLDVAFVLE GSDKIGEADF NRSKEFMEEV IQRMDVGQDS IHVTVLQYSY DATA SEQUENCE MVTVEYPFSE AQSKGDILQR VREIRYQGGN RTNTGLALRY LSDHSFLVSQ DATA SEQUENCE GDREQAPNLV YMVTGNPASD EIKRLPGDIQ VVPIGVGPNA NVQELERIGW DATA SEQUENCE PNAPILIQDF ETLPREAPDL VLQRCCSP 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 1495 M HA 0.000 nan 4.480 nan 0.000 0.227 1495 M C 0.000 176.302 176.300 0.003 0.000 1.140 1495 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1495 M CB 0.000 32.606 32.600 0.010 0.000 1.302 1496 V N 2.587 122.490 119.914 -0.018 0.000 2.383 1496 V HA 0.792 4.913 4.120 0.001 0.000 0.275 1496 V C -0.779 175.286 176.094 -0.049 0.000 1.036 1496 V CA -0.379 61.892 62.300 -0.049 0.000 0.889 1496 V CB 1.079 32.859 31.823 -0.071 0.000 0.985 1496 V HN 0.689 nan 8.190 nan 0.000 0.459 1497 L N 4.481 125.674 121.223 -0.050 0.000 2.549 1497 L HA 0.629 4.970 4.340 0.001 0.000 0.259 1497 L C -1.509 175.361 176.870 -0.000 0.000 0.934 1497 L CA -0.189 54.642 54.840 -0.015 0.000 0.865 1497 L CB 2.527 44.609 42.059 0.038 0.000 1.352 1497 L HN 0.507 nan 8.230 nan 0.000 0.410 1498 D N 3.390 123.800 120.400 0.017 0.000 2.373 1498 D HA 0.456 5.097 4.640 0.001 0.000 0.227 1498 D C -0.866 175.659 176.300 0.375 0.000 1.091 1498 D CA 0.195 54.251 54.000 0.094 0.000 0.840 1498 D CB 2.280 43.039 40.800 -0.069 0.000 1.060 1498 D HN 0.270 nan 8.370 nan 0.000 0.502 1499 V N 1.599 121.782 119.914 0.448 0.000 2.487 1499 V HA 0.731 4.852 4.120 0.001 0.000 0.298 1499 V C -0.894 175.314 176.094 0.191 0.000 1.028 1499 V CA -0.598 61.868 62.300 0.276 0.000 0.860 1499 V CB 1.491 33.362 31.823 0.081 0.000 0.991 1499 V HN 0.612 nan 8.190 nan 0.000 0.427 1500 A N 6.600 129.486 122.820 0.111 0.000 2.304 1500 A HA 0.870 5.191 4.320 0.001 0.000 0.323 1500 A C -1.129 176.346 177.584 -0.183 0.000 1.195 1500 A CA -0.391 51.625 52.037 -0.036 0.000 0.826 1500 A CB 0.657 19.705 19.000 0.080 0.000 1.184 1500 A HN 0.740 nan 8.150 nan 0.000 0.496 1501 F N 1.770 121.824 119.950 0.173 0.000 2.444 1501 F HA 0.514 5.041 4.527 0.001 0.000 0.342 1501 F C 0.007 175.924 175.800 0.196 0.000 1.121 1501 F CA -0.604 57.528 58.000 0.221 0.000 0.997 1501 F CB 2.210 41.313 39.000 0.172 0.000 1.130 1501 F HN 0.229 nan 8.300 nan 0.000 0.454 1502 V N 5.514 125.669 119.914 0.401 0.000 2.376 1502 V HA 0.404 4.524 4.120 0.001 0.000 0.287 1502 V C -0.360 175.999 176.094 0.441 0.000 1.015 1502 V CA -0.692 61.821 62.300 0.356 0.000 0.834 1502 V CB 1.486 33.459 31.823 0.249 0.000 1.001 1502 V HN 0.540 nan 8.190 nan 0.000 0.428 1503 L N 3.957 125.441 121.223 0.436 0.000 2.287 1503 L HA 0.550 4.891 4.340 0.001 0.000 0.287 1503 L C 0.414 177.467 176.870 0.305 0.000 1.022 1503 L CA -0.408 54.665 54.840 0.388 0.000 0.814 1503 L CB 1.754 44.002 42.059 0.315 0.000 1.217 1503 L HN 0.613 nan 8.230 nan 0.000 0.420 1504 E N 2.088 122.363 120.200 0.126 0.000 2.366 1504 E HA 0.177 4.527 4.350 0.001 0.000 0.266 1504 E C 0.420 177.016 176.600 -0.007 0.000 1.015 1504 E CA -0.040 56.146 56.400 -0.357 0.000 0.906 1504 E CB 0.993 30.556 29.700 -0.228 0.000 0.979 1504 E HN 0.813 nan 8.360 nan 0.000 0.443 1505 G N 3.200 111.889 108.800 -0.186 0.000 4.432 1505 G HA2 0.047 4.008 3.960 0.001 0.000 0.294 1505 G HA3 0.047 4.008 3.960 0.001 0.000 0.294 1505 G C -0.034 174.721 174.900 -0.242 0.000 1.141 1505 G CA -0.072 44.908 45.100 -0.200 0.000 0.895 1505 G HN 0.490 nan 8.290 nan 0.000 0.548 1506 S N -0.701 114.920 115.700 -0.133 0.000 2.624 1506 S HA 0.219 4.689 4.470 0.001 0.000 0.263 1506 S C 0.832 175.456 174.600 0.040 0.000 1.287 1506 S CA -0.271 57.875 58.200 -0.091 0.000 0.990 1506 S CB 1.619 64.779 63.200 -0.066 0.000 0.950 1506 S HN 0.010 nan 8.310 nan 0.000 0.561 1507 D N 0.955 121.370 120.400 0.025 0.000 2.158 1507 D HA -0.114 4.526 4.640 0.001 0.000 0.197 1507 D C 1.717 178.056 176.300 0.065 0.000 0.995 1507 D CA 1.475 55.527 54.000 0.088 0.000 0.846 1507 D CB -0.224 40.594 40.800 0.030 0.000 0.941 1507 D HN 0.626 nan 8.370 nan 0.000 0.456 1508 K N 0.067 120.488 120.400 0.035 0.000 2.097 1508 K HA -0.096 4.224 4.320 0.001 0.000 0.206 1508 K C 2.098 178.699 176.600 0.001 0.000 1.049 1508 K CA 0.528 56.830 56.287 0.025 0.000 0.933 1508 K CB 0.120 32.642 32.500 0.038 0.000 0.717 1508 K HN 0.133 nan 8.250 nan 0.000 0.442 1509 I N 0.557 121.119 120.570 -0.012 0.000 2.163 1509 I HA -0.099 4.071 4.170 0.001 0.000 0.240 1509 I C 1.335 177.332 176.117 -0.200 0.000 1.081 1509 I CA 1.434 62.652 61.300 -0.136 0.000 1.353 1509 I CB -1.737 36.201 38.000 -0.103 0.000 1.054 1509 I HN 0.364 nan 8.210 nan 0.000 0.407 1510 G N 0.789 109.507 108.800 -0.136 0.000 2.733 1510 G HA2 -0.246 3.714 3.960 0.001 0.000 0.686 1510 G HA3 -0.246 3.714 3.960 0.001 0.000 0.686 1510 G C 0.590 174.985 174.900 -0.842 0.000 1.373 1510 G CA 0.183 45.060 45.100 -0.372 0.000 0.838 1510 G HN 0.387 nan 8.290 nan 0.000 0.588 1511 E N 0.323 119.857 120.200 -1.110 0.000 2.077 1511 E HA -0.088 4.263 4.350 0.001 0.000 0.193 1511 E C 2.867 179.239 176.600 -0.380 0.000 0.989 1511 E CA 1.927 57.735 56.400 -0.986 0.000 0.800 1511 E CB -0.218 29.133 29.700 -0.582 0.000 0.746 1511 E HN 0.997 nan 8.360 nan 0.000 0.452 1512 A N 1.349 124.004 122.820 -0.276 0.000 1.877 1512 A HA -0.220 4.101 4.320 0.001 0.000 0.216 1512 A C 1.836 179.328 177.584 -0.153 0.000 1.186 1512 A CA 1.981 53.924 52.037 -0.157 0.000 0.620 1512 A CB -0.541 18.390 19.000 -0.116 0.000 0.822 1512 A HN 0.236 nan 8.150 nan 0.000 0.443 1513 D N -1.439 118.815 120.400 -0.243 0.000 2.178 1513 D HA -0.077 4.563 4.640 0.001 0.000 0.202 1513 D C 1.563 177.628 176.300 -0.392 0.000 0.974 1513 D CA 0.860 54.633 54.000 -0.379 0.000 0.841 1513 D CB -0.384 39.965 40.800 -0.752 0.000 0.953 1513 D HN 0.443 nan 8.370 nan 0.000 0.478 1514 F N 1.772 121.469 119.950 -0.422 0.000 2.134 1514 F HA -0.178 4.350 4.527 0.001 0.000 0.299 1514 F C 1.858 177.604 175.800 -0.091 0.000 1.097 1514 F CA 1.074 58.942 58.000 -0.219 0.000 1.264 1514 F CB -0.155 38.778 39.000 -0.111 0.000 1.001 1514 F HN -0.150 nan 8.300 nan 0.000 0.479 1515 N N 0.510 119.184 118.700 -0.044 0.000 2.149 1515 N HA -0.172 4.569 4.740 0.001 0.000 0.188 1515 N C 1.864 177.320 175.510 -0.091 0.000 1.019 1515 N CA 1.204 54.216 53.050 -0.064 0.000 0.857 1515 N CB -0.327 38.147 38.487 -0.022 0.000 0.997 1515 N HN 0.305 nan 8.380 nan 0.000 0.426 1516 R N 0.284 120.750 120.500 -0.057 0.000 2.092 1516 R HA 0.004 4.344 4.340 0.001 0.000 0.231 1516 R C 2.234 178.567 176.300 0.054 0.000 1.119 1516 R CA 1.221 57.336 56.100 0.026 0.000 0.970 1516 R CB -0.789 29.577 30.300 0.110 0.000 0.864 1516 R HN 0.409 nan 8.270 nan 0.000 0.440 1517 S N 1.152 116.844 115.700 -0.013 0.000 2.383 1517 S HA -0.118 4.353 4.470 0.001 0.000 0.227 1517 S C 1.904 176.464 174.600 -0.065 0.000 1.026 1517 S CA 0.919 59.123 58.200 0.007 0.000 0.981 1517 S CB -0.070 63.072 63.200 -0.096 0.000 0.818 1517 S HN 0.232 nan 8.310 nan 0.000 0.472 1518 K N 1.015 121.243 120.400 -0.287 0.000 2.057 1518 K HA -0.089 4.231 4.320 0.001 0.000 0.207 1518 K C 2.445 178.969 176.600 -0.127 0.000 1.049 1518 K CA 1.555 57.698 56.287 -0.241 0.000 0.931 1518 K CB -0.218 32.134 32.500 -0.246 0.000 0.714 1518 K HN 0.627 nan 8.250 nan 0.000 0.440 1519 E N 0.394 120.553 120.200 -0.069 0.000 2.077 1519 E HA -0.220 4.131 4.350 0.001 0.000 0.193 1519 E C 1.888 178.468 176.600 -0.034 0.000 0.989 1519 E CA 1.067 57.441 56.400 -0.043 0.000 0.800 1519 E CB -0.131 29.564 29.700 -0.009 0.000 0.746 1519 E HN 0.273 nan 8.360 nan 0.000 0.452 1520 F N 1.047 120.927 119.950 -0.115 0.000 2.095 1520 F HA -0.222 4.306 4.527 0.001 0.000 0.298 1520 F C 2.260 177.945 175.800 -0.191 0.000 1.104 1520 F CA 1.977 59.906 58.000 -0.119 0.000 1.232 1520 F CB -0.297 38.655 39.000 -0.080 0.000 0.987 1520 F HN 0.029 nan 8.300 nan 0.000 0.475 1521 M N 0.112 119.431 119.600 -0.468 0.000 2.200 1521 M HA -0.161 4.320 4.480 0.001 0.000 0.265 1521 M C 2.124 178.065 176.300 -0.598 0.000 1.066 1521 M CA 1.717 56.563 55.300 -0.756 0.000 1.127 1521 M CB -0.283 32.023 32.600 -0.490 0.000 1.379 1521 M HN 0.260 nan 8.290 nan 0.000 0.420 1522 E N -0.098 119.885 120.200 -0.362 0.000 2.058 1522 E HA -0.275 4.076 4.350 0.001 0.000 0.194 1522 E C 1.828 178.269 176.600 -0.264 0.000 0.997 1522 E CA 1.490 57.731 56.400 -0.265 0.000 0.801 1522 E CB -0.101 29.498 29.700 -0.168 0.000 0.746 1522 E HN 0.396 nan 8.360 nan 0.000 0.450 1523 E N 0.503 120.541 120.200 -0.269 0.000 2.110 1523 E HA -0.140 4.210 4.350 0.001 0.000 0.193 1523 E C 1.933 178.368 176.600 -0.275 0.000 0.988 1523 E CA 0.698 56.963 56.400 -0.225 0.000 0.804 1523 E CB -0.073 29.523 29.700 -0.174 0.000 0.745 1523 E HN 0.040 nan 8.360 nan 0.000 0.458 1524 V N 0.451 120.095 119.914 -0.450 0.000 2.270 1524 V HA -0.228 3.893 4.120 0.001 0.000 0.245 1524 V C 2.403 178.333 176.094 -0.272 0.000 1.043 1524 V CA 1.845 63.892 62.300 -0.422 0.000 1.014 1524 V CB -0.430 30.979 31.823 -0.690 0.000 0.645 1524 V HN 0.278 nan 8.190 nan 0.000 0.447 1525 I N -0.469 119.904 120.570 -0.327 0.000 2.286 1525 I HA -0.247 3.924 4.170 0.001 0.000 0.248 1525 I C 2.732 178.772 176.117 -0.128 0.000 1.115 1525 I CA 1.211 62.392 61.300 -0.197 0.000 1.392 1525 I CB -0.461 37.396 38.000 -0.238 0.000 1.065 1525 I HN 0.337 nan 8.210 nan 0.000 0.418 1526 Q N 0.776 120.490 119.800 -0.143 0.000 2.152 1526 Q HA -0.214 4.126 4.340 0.001 0.000 0.206 1526 Q C 2.050 178.008 176.000 -0.071 0.000 0.985 1526 Q CA 1.655 57.398 55.803 -0.099 0.000 0.863 1526 Q CB -0.202 28.476 28.738 -0.100 0.000 0.904 1526 Q HN 0.561 nan 8.270 nan 0.000 0.422 1527 R N -1.305 119.149 120.500 -0.076 0.000 2.362 1527 R HA 0.275 4.615 4.340 0.001 0.000 0.227 1527 R C 0.553 176.838 176.300 -0.025 0.000 0.905 1527 R CA -0.227 55.844 56.100 -0.049 0.000 1.067 1527 R CB 0.425 30.691 30.300 -0.055 0.000 1.078 1527 R HN 0.148 nan 8.270 nan 0.000 0.516 1528 M N 0.931 120.520 119.600 -0.018 0.000 2.249 1528 M HA 0.042 4.522 4.480 0.001 0.000 0.351 1528 M C -0.171 176.145 176.300 0.025 0.000 1.180 1528 M CA -0.257 55.056 55.300 0.021 0.000 1.127 1528 M CB 1.187 33.822 32.600 0.058 0.000 1.546 1528 M HN -0.195 nan 8.290 nan 0.000 0.461 1529 D N 3.025 123.448 120.400 0.038 0.000 2.671 1529 D HA 0.168 4.809 4.640 0.001 0.000 0.228 1529 D C -0.875 175.460 176.300 0.060 0.000 1.102 1529 D CA -0.077 53.947 54.000 0.039 0.000 1.044 1529 D CB -0.121 40.701 40.800 0.036 0.000 1.113 1529 D HN 0.158 nan 8.370 nan 0.000 0.480 1530 V N 1.658 121.605 119.914 0.055 0.000 2.555 1530 V HA 0.689 4.809 4.120 0.001 0.000 0.286 1530 V C 1.178 177.313 176.094 0.067 0.000 1.044 1530 V CA 0.234 62.578 62.300 0.074 0.000 1.026 1530 V CB 1.016 32.864 31.823 0.042 0.000 0.981 1530 V HN 0.562 nan 8.190 nan 0.000 0.480 1531 G N 3.067 111.931 108.800 0.107 0.000 2.519 1531 G HA2 0.396 4.356 3.960 0.001 0.000 0.292 1531 G HA3 0.396 4.356 3.960 0.001 0.000 0.292 1531 G C -0.373 174.621 174.900 0.157 0.000 1.507 1531 G CA -0.407 44.750 45.100 0.094 0.000 0.806 1531 G HN 0.396 nan 8.290 nan 0.000 0.523 1532 Q N -0.106 119.764 119.800 0.116 0.000 2.181 1532 Q HA -0.074 4.266 4.340 0.001 0.000 0.205 1532 Q C 1.629 177.805 176.000 0.294 0.000 0.980 1532 Q CA 2.575 58.479 55.803 0.169 0.000 0.862 1532 Q CB 0.160 28.952 28.738 0.090 0.000 0.905 1532 Q HN 0.661 nan 8.270 nan 0.000 0.429 1533 D N -2.071 118.424 120.400 0.159 0.000 2.463 1533 D HA 0.180 4.820 4.640 0.001 0.000 0.224 1533 D C 0.179 176.517 176.300 0.063 0.000 1.174 1533 D CA -0.031 54.025 54.000 0.094 0.000 0.829 1533 D CB 0.444 41.279 40.800 0.058 0.000 0.993 1533 D HN 0.007 nan 8.370 nan 0.000 0.497 1534 S N -0.608 115.153 115.700 0.102 0.000 4.228 1534 S HA 0.425 4.896 4.470 0.001 0.000 0.207 1534 S C 0.197 174.848 174.600 0.085 0.000 1.152 1534 S CA -0.696 57.545 58.200 0.069 0.000 1.645 1534 S CB 0.313 63.557 63.200 0.074 0.000 1.307 1534 S HN 0.047 nan 8.310 nan 0.000 0.761 1535 I N 2.588 123.236 120.570 0.130 0.000 2.416 1535 I HA 0.224 4.395 4.170 0.001 0.000 0.288 1535 I C -0.098 176.217 176.117 0.330 0.000 1.051 1535 I CA 0.186 61.586 61.300 0.168 0.000 1.375 1535 I CB 0.290 38.377 38.000 0.145 0.000 1.407 1535 I HN 0.446 nan 8.210 nan 0.000 0.516 1536 H N 4.946 124.099 119.070 0.139 0.000 2.463 1536 H HA 0.558 5.114 4.556 0.001 0.000 0.332 1536 H C -0.830 174.763 175.328 0.441 0.000 1.127 1536 H CA -1.004 55.190 56.048 0.242 0.000 1.238 1536 H CB 2.242 32.086 29.762 0.137 0.000 1.478 1536 H HN 0.256 nan 8.280 nan 0.000 0.499 1537 V N 2.450 122.681 119.914 0.528 0.000 2.588 1537 V HA 0.208 4.329 4.120 0.001 0.000 0.304 1537 V C 0.113 176.278 176.094 0.119 0.000 1.042 1537 V CA -0.582 61.946 62.300 0.379 0.000 0.877 1537 V CB 2.023 34.004 31.823 0.263 0.000 0.996 1537 V HN 0.759 nan 8.190 nan 0.000 0.425 1538 T N 3.699 118.082 114.554 -0.284 0.000 2.887 1538 T HA 0.752 5.102 4.350 0.001 0.000 0.288 1538 T C -1.253 173.417 174.700 -0.051 0.000 1.021 1538 T CA -0.338 61.498 62.100 -0.440 0.000 1.000 1538 T CB 1.573 69.696 68.868 -1.241 0.000 1.034 1538 T HN 0.404 nan 8.240 nan 0.000 0.467 1539 V N 5.844 125.790 119.914 0.053 0.000 2.483 1539 V HA 0.552 4.673 4.120 0.001 0.000 0.297 1539 V C -0.539 175.612 176.094 0.096 0.000 1.027 1539 V CA -0.776 61.615 62.300 0.152 0.000 0.855 1539 V CB 1.514 33.438 31.823 0.168 0.000 0.995 1539 V HN 0.755 nan 8.190 nan 0.000 0.424 1540 L N 4.052 125.352 121.223 0.127 0.000 2.342 1540 L HA 0.669 5.010 4.340 0.001 0.000 0.271 1540 L C -0.379 176.610 176.870 0.198 0.000 1.008 1540 L CA -0.505 54.394 54.840 0.097 0.000 0.818 1540 L CB 2.163 44.259 42.059 0.062 0.000 1.296 1540 L HN 0.626 nan 8.230 nan 0.000 0.427 1541 Q N 2.253 122.151 119.800 0.164 0.000 2.342 1541 Q HA 0.490 4.830 4.340 0.001 0.000 0.267 1541 Q C -1.909 174.201 176.000 0.183 0.000 1.038 1541 Q CA -0.702 55.229 55.803 0.214 0.000 0.832 1541 Q CB 2.435 31.270 28.738 0.162 0.000 1.323 1541 Q HN 0.550 nan 8.270 nan 0.000 0.448 1542 Y N 0.655 120.982 120.300 0.046 0.000 2.534 1542 Y HA 0.704 5.255 4.550 0.002 0.000 0.345 1542 Y C -0.686 175.215 175.900 0.003 0.000 1.031 1542 Y CA -0.271 57.826 58.100 -0.005 0.000 1.022 1542 Y CB 1.567 40.031 38.460 0.008 0.000 1.292 1542 Y HN 0.679 nan 8.280 nan 0.000 0.459 1543 S N 2.060 117.752 115.700 -0.014 0.000 4.569 1543 S HA 0.048 4.519 4.470 0.001 0.000 0.161 1543 S C 1.023 175.702 174.600 0.131 0.000 1.104 1543 S CA 0.248 58.425 58.200 -0.039 0.000 1.153 1543 S CB -0.568 62.575 63.200 -0.095 0.000 2.018 1543 S HN 0.954 nan 8.310 nan 0.000 0.800 1544 Y N 4.188 124.484 120.300 -0.006 0.000 2.286 1544 Y HA 0.416 4.967 4.550 0.001 0.000 0.293 1544 Y C 0.910 176.828 175.900 0.031 0.000 1.124 1544 Y CA 0.605 58.715 58.100 0.017 0.000 1.178 1544 Y CB -0.131 38.321 38.460 -0.014 0.000 1.010 1544 Y HN 0.539 nan 8.280 nan 0.000 0.536 1545 M N 0.277 119.529 119.600 -0.580 0.000 2.777 1545 M HA 0.641 5.121 4.480 0.001 0.000 0.307 1545 M C -1.275 174.932 176.300 -0.155 0.000 1.228 1545 M CA -1.202 53.793 55.300 -0.508 0.000 0.871 1545 M CB 2.128 34.455 32.600 -0.455 0.000 1.721 1545 M HN -0.231 nan 8.290 nan 0.000 0.487 1546 V N 1.055 120.869 119.914 -0.167 0.000 2.439 1546 V HA 0.439 4.559 4.120 0.001 0.000 0.282 1546 V C -0.201 175.769 176.094 -0.206 0.000 1.039 1546 V CA -0.296 61.915 62.300 -0.148 0.000 0.913 1546 V CB 1.485 33.158 31.823 -0.251 0.000 0.983 1546 V HN 0.970 nan 8.190 nan 0.000 0.460 1547 T N 4.092 118.557 114.554 -0.149 0.000 2.792 1547 T HA 0.403 4.754 4.350 0.001 0.000 0.280 1547 T C -0.255 174.347 174.700 -0.163 0.000 0.990 1547 T CA -0.367 61.643 62.100 -0.149 0.000 0.960 1547 T CB 1.500 70.319 68.868 -0.081 0.000 0.939 1547 T HN 0.335 nan 8.240 nan 0.000 0.439 1548 V N 4.803 124.588 119.914 -0.215 0.000 2.387 1548 V HA 0.129 4.250 4.120 0.001 0.000 0.260 1548 V C 1.208 177.257 176.094 -0.076 0.000 1.054 1548 V CA -0.069 62.129 62.300 -0.170 0.000 0.967 1548 V CB 0.474 32.185 31.823 -0.185 0.000 1.036 1548 V HN 0.853 nan 8.190 nan 0.000 0.481 1549 E N 3.242 123.437 120.200 -0.009 0.000 2.102 1549 E HA 0.024 4.375 4.350 0.001 0.000 0.190 1549 E C -0.254 176.404 176.600 0.098 0.000 0.971 1549 E CA 0.953 57.384 56.400 0.052 0.000 0.821 1549 E CB 0.424 30.188 29.700 0.106 0.000 0.777 1549 E HN 0.666 nan 8.360 nan 0.000 0.460 1550 Y N 1.276 121.557 120.300 -0.032 0.000 2.332 1550 Y HA 0.261 4.812 4.550 0.001 0.000 0.325 1550 Y C -2.567 173.280 175.900 -0.089 0.000 1.054 1550 Y CA -2.505 55.571 58.100 -0.041 0.000 1.119 1550 Y CB 2.137 40.584 38.460 -0.023 0.000 1.168 1550 Y HN -0.123 nan 8.280 nan 0.000 0.439 1551 P HA 0.202 nan 4.420 nan 0.000 0.279 1551 P C 0.542 177.826 177.300 -0.026 0.000 1.252 1551 P CA -0.089 62.922 63.100 -0.147 0.000 0.811 1551 P CB 1.154 32.775 31.700 -0.131 0.000 1.035 1552 F N 0.486 120.466 119.950 0.049 0.000 2.202 1552 F HA -0.196 4.331 4.527 0.000 0.000 0.301 1552 F C 2.342 178.155 175.800 0.022 0.000 1.082 1552 F CA 1.633 59.672 58.000 0.064 0.000 1.313 1552 F CB -0.280 38.754 39.000 0.056 0.000 1.024 1552 F HN 0.308 nan 8.300 nan 0.000 0.495 1553 S N -1.335 114.470 115.700 0.175 0.000 2.593 1553 S HA 0.076 4.547 4.470 0.001 0.000 0.217 1553 S C 0.312 174.917 174.600 0.009 0.000 0.966 1553 S CA -0.254 57.997 58.200 0.086 0.000 0.914 1553 S CB -0.391 62.852 63.200 0.072 0.000 0.776 1553 S HN 0.296 nan 8.310 nan 0.000 0.523 1554 E N 1.040 121.210 120.200 -0.051 0.000 2.280 1554 E HA 0.624 4.974 4.350 0.001 0.000 0.261 1554 E C -0.139 176.506 176.600 0.075 0.000 1.088 1554 E CA -0.758 55.587 56.400 -0.091 0.000 0.915 1554 E CB 1.213 30.661 29.700 -0.419 0.000 1.141 1554 E HN 0.392 nan 8.360 nan 0.000 0.433 1555 A N 1.974 124.858 122.820 0.106 0.000 2.567 1555 A HA -0.066 4.255 4.320 0.001 0.000 0.240 1555 A C 0.090 177.766 177.584 0.153 0.000 1.053 1555 A CA 0.175 52.277 52.037 0.109 0.000 0.755 1555 A CB 0.136 19.191 19.000 0.091 0.000 0.978 1555 A HN 0.396 nan 8.150 nan 0.000 0.507 1556 Q N 1.957 121.771 119.800 0.022 0.000 3.207 1556 Q HA 0.173 4.514 4.340 0.001 0.000 0.335 1556 Q C -0.127 175.869 176.000 -0.006 0.000 1.374 1556 Q CA 0.174 55.960 55.803 -0.028 0.000 1.023 1556 Q CB 0.049 28.641 28.738 -0.244 0.000 1.576 1556 Q HN 0.784 nan 8.270 nan 0.000 0.515 1557 S N -1.576 114.121 115.700 -0.005 0.000 2.473 1557 S HA 0.366 4.836 4.470 0.001 0.000 0.307 1557 S C 0.824 175.387 174.600 -0.062 0.000 1.094 1557 S CA -0.856 57.336 58.200 -0.014 0.000 1.070 1557 S CB 2.578 65.781 63.200 0.006 0.000 1.019 1557 S HN 0.352 nan 8.310 nan 0.000 0.480 1558 K N 2.744 123.113 120.400 -0.052 0.000 2.074 1558 K HA -0.120 4.200 4.320 0.001 0.000 0.209 1558 K C 1.961 178.504 176.600 -0.094 0.000 1.048 1558 K CA 1.866 58.107 56.287 -0.077 0.000 0.926 1558 K CB -1.054 31.417 32.500 -0.049 0.000 0.713 1558 K HN 0.868 nan 8.250 nan 0.000 0.444 1559 G N 0.845 109.609 108.800 -0.060 0.000 2.421 1559 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 1559 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 1559 G C 1.002 175.870 174.900 -0.054 0.000 1.171 1559 G CA 1.125 46.195 45.100 -0.049 0.000 0.775 1559 G HN 0.334 nan 8.290 nan 0.000 0.543 1560 D N 0.525 120.896 120.400 -0.047 0.000 2.117 1560 D HA -0.060 4.580 4.640 0.001 0.000 0.197 1560 D C 2.528 178.758 176.300 -0.116 0.000 0.987 1560 D CA 0.487 54.480 54.000 -0.012 0.000 0.829 1560 D CB -0.158 40.689 40.800 0.079 0.000 0.961 1560 D HN 0.386 nan 8.370 nan 0.000 0.460 1561 I N 0.239 120.601 120.570 -0.348 0.000 2.202 1561 I HA -0.200 3.971 4.170 0.001 0.000 0.242 1561 I C 2.365 178.321 176.117 -0.269 0.000 1.091 1561 I CA 0.580 61.522 61.300 -0.596 0.000 1.368 1561 I CB -0.112 37.504 38.000 -0.641 0.000 1.058 1561 I HN -0.028 nan 8.210 nan 0.000 0.410 1562 L N 0.098 121.213 121.223 -0.180 0.000 2.046 1562 L HA -0.255 4.085 4.340 0.001 0.000 0.208 1562 L C 2.683 179.508 176.870 -0.075 0.000 1.077 1562 L CA 1.246 56.012 54.840 -0.123 0.000 0.747 1562 L CB -0.496 41.501 42.059 -0.103 0.000 0.896 1562 L HN 0.284 nan 8.230 nan 0.000 0.432 1563 Q N 0.077 119.847 119.800 -0.050 0.000 2.050 1563 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 1563 Q C 2.327 178.334 176.000 0.013 0.000 0.980 1563 Q CA 1.618 57.414 55.803 -0.012 0.000 0.840 1563 Q CB -0.046 28.695 28.738 0.005 0.000 0.898 1563 Q HN 0.178 nan 8.270 nan 0.000 0.424 1564 R N -0.526 119.995 120.500 0.035 0.000 2.081 1564 R HA -0.067 4.273 4.340 0.001 0.000 0.235 1564 R C 2.288 178.624 176.300 0.060 0.000 1.131 1564 R CA 1.318 57.474 56.100 0.093 0.000 0.960 1564 R CB -0.971 29.478 30.300 0.248 0.000 0.856 1564 R HN 0.250 nan 8.270 nan 0.000 0.436 1565 V N 1.171 121.088 119.914 0.004 0.000 2.287 1565 V HA -0.267 3.854 4.120 0.001 0.000 0.248 1565 V C 2.543 178.635 176.094 -0.004 0.000 1.053 1565 V CA 1.988 64.278 62.300 -0.016 0.000 1.027 1565 V CB -0.509 31.258 31.823 -0.092 0.000 0.646 1565 V HN 0.188 nan 8.190 nan 0.000 0.447 1566 R N 0.648 121.140 120.500 -0.015 0.000 2.127 1566 R HA -0.171 4.170 4.340 0.001 0.000 0.238 1566 R C 1.984 178.299 176.300 0.026 0.000 1.134 1566 R CA 1.737 57.834 56.100 -0.004 0.000 0.975 1566 R CB -0.431 29.861 30.300 -0.013 0.000 0.865 1566 R HN 0.636 nan 8.270 nan 0.000 0.447 1567 E N -0.543 119.679 120.200 0.037 0.000 2.481 1567 E HA 0.059 4.410 4.350 0.001 0.000 0.195 1567 E C -0.099 176.546 176.600 0.073 0.000 1.047 1567 E CA -0.145 56.284 56.400 0.049 0.000 0.867 1567 E CB 0.094 29.820 29.700 0.044 0.000 0.858 1567 E HN 0.314 nan 8.360 nan 0.000 0.513 1568 I N 2.466 123.095 120.570 0.099 0.000 2.741 1568 I HA -0.076 4.094 4.170 0.001 0.000 0.288 1568 I C 0.398 176.631 176.117 0.194 0.000 1.192 1568 I CA 0.640 62.032 61.300 0.153 0.000 1.426 1568 I CB 0.271 38.401 38.000 0.215 0.000 1.367 1568 I HN -0.107 nan 8.210 nan 0.000 0.563 1569 R N 5.550 126.131 120.500 0.135 0.000 2.393 1569 R HA 0.250 4.591 4.340 0.001 0.000 0.310 1569 R C -0.730 175.573 176.300 0.006 0.000 0.968 1569 R CA -0.915 55.246 56.100 0.103 0.000 0.867 1569 R CB 1.271 31.594 30.300 0.038 0.000 1.124 1569 R HN 0.438 nan 8.270 nan 0.000 0.450 1570 Y N 3.594 123.791 120.300 -0.171 0.000 2.721 1570 Y HA -0.146 4.405 4.550 0.001 0.000 0.329 1570 Y C 1.218 176.891 175.900 -0.378 0.000 1.211 1570 Y CA 0.478 58.231 58.100 -0.577 0.000 1.512 1570 Y CB 0.730 38.959 38.460 -0.385 0.000 1.249 1570 Y HN 0.644 nan 8.280 nan 0.000 0.549 1571 Q N 5.102 124.330 119.800 -0.953 0.000 2.339 1571 Q HA 0.323 4.664 4.340 0.001 0.000 0.205 1571 Q C 1.025 176.535 176.000 -0.817 0.000 0.925 1571 Q CA 0.356 55.758 55.803 -0.668 0.000 0.898 1571 Q CB 0.060 28.559 28.738 -0.399 0.000 1.013 1571 Q HN 1.025 nan 8.270 nan 0.000 0.504 1572 G N 0.128 108.113 108.800 -1.359 0.000 2.804 1572 G HA2 0.148 4.109 3.960 0.001 0.000 0.230 1572 G HA3 0.148 4.109 3.960 0.001 0.000 0.230 1572 G C 0.109 174.785 174.900 -0.374 0.000 1.386 1572 G CA -0.161 44.441 45.100 -0.829 0.000 0.875 1572 G HN 1.203 nan 8.290 nan 0.000 0.557 1573 G N -1.653 107.029 108.800 -0.197 0.000 2.307 1573 G HA2 0.522 4.482 3.960 0.001 0.000 0.348 1573 G HA3 0.522 4.482 3.960 0.001 0.000 0.348 1573 G C 0.034 174.908 174.900 -0.043 0.000 1.603 1573 G CA 0.330 45.371 45.100 -0.099 0.000 0.961 1573 G HN 2.070 nan 8.290 nan 0.000 0.686 1574 N N -0.391 118.293 118.700 -0.025 0.000 2.398 1574 N HA 0.108 4.848 4.740 0.001 0.000 0.188 1574 N C 0.664 176.198 175.510 0.040 0.000 1.122 1574 N CA 0.300 53.348 53.050 -0.004 0.000 0.866 1574 N CB 0.348 38.819 38.487 -0.028 0.000 0.970 1574 N HN 0.670 nan 8.380 nan 0.000 0.462 1575 R N -1.309 119.239 120.500 0.079 0.000 2.808 1575 R HA 0.450 4.791 4.340 0.001 0.000 0.272 1575 R C -1.045 175.318 176.300 0.104 0.000 0.995 1575 R CA -0.650 55.514 56.100 0.105 0.000 0.917 1575 R CB 1.400 31.791 30.300 0.151 0.000 1.217 1575 R HN -0.098 nan 8.270 nan 0.000 0.471 1576 T N 1.748 116.380 114.554 0.130 0.000 3.332 1576 T HA 0.186 4.536 4.350 0.001 0.000 0.385 1576 T C -0.231 174.656 174.700 0.312 0.000 1.695 1576 T CA -0.548 61.670 62.100 0.196 0.000 1.397 1576 T CB -0.227 68.740 68.868 0.166 0.000 1.100 1576 T HN 0.237 nan 8.240 nan 0.000 0.669 1577 N N 2.013 120.915 118.700 0.337 0.000 3.178 1577 N HA 0.079 4.820 4.740 0.001 0.000 0.300 1577 N C 1.370 176.929 175.510 0.082 0.000 1.242 1577 N CA -0.033 53.136 53.050 0.199 0.000 1.192 1577 N CB 0.538 39.089 38.487 0.106 0.000 1.463 1577 N HN 0.398 nan 8.380 nan 0.000 0.539 1578 T N -0.856 113.732 114.554 0.056 0.000 2.720 1578 T HA -0.125 4.225 4.350 0.001 0.000 0.268 1578 T C 1.969 176.546 174.700 -0.206 0.000 1.037 1578 T CA 1.574 63.511 62.100 -0.272 0.000 1.144 1578 T CB -0.139 68.722 68.868 -0.012 0.000 0.864 1578 T HN 0.507 nan 8.240 nan 0.000 0.444 1579 G N 1.420 110.181 108.800 -0.065 0.000 2.440 1579 G HA2 -0.175 3.785 3.960 0.001 0.000 0.218 1579 G HA3 -0.175 3.785 3.960 0.001 0.000 0.218 1579 G C 1.512 176.391 174.900 -0.035 0.000 1.154 1579 G CA 0.806 45.886 45.100 -0.033 0.000 0.767 1579 G HN 0.425 nan 8.290 nan 0.000 0.552 1580 L N 1.230 122.429 121.223 -0.040 0.000 2.046 1580 L HA 0.135 4.476 4.340 0.001 0.000 0.208 1580 L C 3.087 179.947 176.870 -0.016 0.000 1.077 1580 L CA 2.099 56.929 54.840 -0.017 0.000 0.747 1580 L CB -0.572 41.470 42.059 -0.028 0.000 0.896 1580 L HN 0.239 nan 8.230 nan 0.000 0.432 1581 A N -0.583 122.154 122.820 -0.139 0.000 1.877 1581 A HA -0.165 4.156 4.320 0.001 0.000 0.216 1581 A C 2.237 179.814 177.584 -0.012 0.000 1.186 1581 A CA 1.966 53.913 52.037 -0.151 0.000 0.620 1581 A CB -0.885 17.792 19.000 -0.538 0.000 0.822 1581 A HN 0.482 nan 8.150 nan 0.000 0.443 1582 L N -1.220 119.977 121.223 -0.043 0.000 2.093 1582 L HA -0.153 4.188 4.340 0.001 0.000 0.208 1582 L C 2.791 179.715 176.870 0.089 0.000 1.085 1582 L CA 1.611 56.473 54.840 0.037 0.000 0.755 1582 L CB -0.472 41.593 42.059 0.010 0.000 0.904 1582 L HN 0.448 nan 8.230 nan 0.000 0.435 1583 R N -0.619 119.926 120.500 0.075 0.000 2.081 1583 R HA -0.243 4.097 4.340 0.001 0.000 0.235 1583 R C 2.447 178.832 176.300 0.141 0.000 1.131 1583 R CA 1.657 57.810 56.100 0.088 0.000 0.960 1583 R CB -0.412 29.931 30.300 0.071 0.000 0.856 1583 R HN 0.253 nan 8.270 nan 0.000 0.436 1584 Y N 1.194 121.544 120.300 0.085 0.000 2.165 1584 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 1584 Y C 1.920 177.923 175.900 0.172 0.000 1.155 1584 Y CA 1.829 60.020 58.100 0.152 0.000 1.164 1584 Y CB -0.196 38.287 38.460 0.039 0.000 0.978 1584 Y HN 0.047 nan 8.280 nan 0.000 0.513 1585 L N -0.552 120.812 121.223 0.235 0.000 2.042 1585 L HA -0.253 4.088 4.340 0.001 0.000 0.210 1585 L C 2.628 179.654 176.870 0.261 0.000 1.076 1585 L CA 1.798 56.772 54.840 0.222 0.000 0.749 1585 L CB -0.815 41.447 42.059 0.338 0.000 0.893 1585 L HN 0.344 nan 8.230 nan 0.000 0.432 1586 S N -1.848 113.964 115.700 0.188 0.000 2.436 1586 S HA -0.084 4.387 4.470 0.001 0.000 0.228 1586 S C 1.354 175.960 174.600 0.009 0.000 1.014 1586 S CA 0.755 59.035 58.200 0.135 0.000 0.950 1586 S CB -0.147 63.098 63.200 0.075 0.000 0.784 1586 S HN 0.329 nan 8.310 nan 0.000 0.504 1587 D N 0.198 120.541 120.400 -0.094 0.000 2.354 1587 D HA 0.186 4.827 4.640 0.001 0.000 0.209 1587 D C 1.350 177.251 176.300 -0.665 0.000 1.015 1587 D CA 0.695 54.502 54.000 -0.321 0.000 0.867 1587 D CB 0.117 40.727 40.800 -0.318 0.000 0.933 1587 D HN 0.577 nan 8.370 nan 0.000 0.520 1588 H N -1.385 117.499 119.070 -0.310 0.000 1.985 1588 H HA 0.208 4.764 4.556 0.001 0.000 0.159 1588 H C 1.858 177.079 175.328 -0.179 0.000 1.010 1588 H CA 0.330 56.157 56.048 -0.367 0.000 1.075 1588 H CB 0.242 29.474 29.762 -0.882 0.000 0.963 1588 H HN -0.108 nan 8.280 nan 0.000 0.330 1589 S N 1.393 117.062 115.700 -0.052 0.000 2.359 1589 S HA -0.139 4.332 4.470 0.001 0.000 0.223 1589 S C 1.682 176.342 174.600 0.100 0.000 1.039 1589 S CA 1.581 59.800 58.200 0.032 0.000 1.042 1589 S CB -0.555 62.536 63.200 -0.181 0.000 0.915 1589 S HN 0.199 nan 8.310 nan 0.000 0.439 1590 F N 1.049 121.132 119.950 0.220 0.000 2.804 1590 F HA 0.270 4.797 4.527 0.000 0.000 0.303 1590 F C 1.277 177.085 175.800 0.013 0.000 1.154 1590 F CA 0.130 58.194 58.000 0.108 0.000 1.401 1590 F CB -0.252 38.793 39.000 0.075 0.000 1.106 1590 F HN 0.097 nan 8.300 nan 0.000 0.568 1591 L N -1.344 119.957 121.223 0.130 0.000 2.607 1591 L HA 0.039 4.379 4.340 0.001 0.000 0.228 1591 L C 1.843 178.740 176.870 0.045 0.000 1.123 1591 L CA -0.092 54.782 54.840 0.056 0.000 0.890 1591 L CB -0.194 41.865 42.059 -0.001 0.000 1.103 1591 L HN 0.019 nan 8.230 nan 0.000 0.468 1592 V N -0.883 119.070 119.914 0.066 0.000 2.323 1592 V HA -0.130 3.991 4.120 0.001 0.000 0.244 1592 V C 1.384 177.493 176.094 0.025 0.000 1.041 1592 V CA 0.921 63.261 62.300 0.067 0.000 1.025 1592 V CB -0.143 31.768 31.823 0.147 0.000 0.656 1592 V HN 0.288 nan 8.190 nan 0.000 0.451 1593 S N 1.076 116.758 115.700 -0.030 0.000 2.537 1593 S HA 0.219 4.690 4.470 0.001 0.000 0.286 1593 S C -0.047 174.539 174.600 -0.024 0.000 1.299 1593 S CA 0.026 58.195 58.200 -0.052 0.000 1.067 1593 S CB 0.329 63.454 63.200 -0.126 0.000 0.864 1593 S HN 0.383 nan 8.310 nan 0.000 0.494 1594 Q N 0.684 120.474 119.800 -0.018 0.000 2.544 1594 Q HA 0.638 4.978 4.340 0.001 0.000 0.291 1594 Q C 0.787 176.777 176.000 -0.017 0.000 1.068 1594 Q CA -0.134 55.662 55.803 -0.012 0.000 0.785 1594 Q CB 1.450 30.188 28.738 0.001 0.000 1.481 1594 Q HN 0.856 nan 8.270 nan 0.000 0.430 1595 G N 2.032 110.823 108.800 -0.015 0.000 2.561 1595 G HA2 -0.384 3.576 3.960 0.001 0.000 0.289 1595 G HA3 -0.384 3.576 3.960 0.001 0.000 0.289 1595 G C 0.473 175.358 174.900 -0.024 0.000 1.169 1595 G CA 0.904 45.995 45.100 -0.015 0.000 0.980 1595 G HN 0.771 nan 8.290 nan 0.000 0.550 1596 D N 0.343 120.727 120.400 -0.025 0.000 2.178 1596 D HA -0.042 4.598 4.640 0.001 0.000 0.202 1596 D C 2.119 178.391 176.300 -0.047 0.000 0.974 1596 D CA 1.516 55.496 54.000 -0.032 0.000 0.841 1596 D CB -0.409 40.375 40.800 -0.027 0.000 0.953 1596 D HN 0.561 nan 8.370 nan 0.000 0.478 1597 R N 0.321 120.787 120.500 -0.058 0.000 2.235 1597 R HA -0.023 4.318 4.340 0.001 0.000 0.213 1597 R C 1.911 178.158 176.300 -0.089 0.000 1.059 1597 R CA 0.520 56.564 56.100 -0.092 0.000 0.997 1597 R CB -0.047 30.179 30.300 -0.124 0.000 0.884 1597 R HN 0.277 nan 8.270 nan 0.000 0.462 1598 E N -0.070 120.093 120.200 -0.061 0.000 2.265 1598 E HA -0.177 4.173 4.350 0.001 0.000 0.196 1598 E C 1.121 177.687 176.600 -0.058 0.000 0.996 1598 E CA 0.851 57.219 56.400 -0.052 0.000 0.832 1598 E CB 0.325 30.004 29.700 -0.035 0.000 0.756 1598 E HN 0.216 nan 8.360 nan 0.000 0.491 1599 Q N -0.522 119.242 119.800 -0.059 0.000 2.360 1599 Q HA 0.201 4.541 4.340 0.001 0.000 0.202 1599 Q C 0.050 176.008 176.000 -0.069 0.000 0.915 1599 Q CA 0.269 56.037 55.803 -0.059 0.000 0.943 1599 Q CB 0.706 29.416 28.738 -0.048 0.000 1.064 1599 Q HN 0.173 nan 8.270 nan 0.000 0.511 1600 A N 2.754 125.526 122.820 -0.080 0.000 2.445 1600 A HA 0.359 4.679 4.320 0.001 0.000 0.242 1600 A C -2.170 175.360 177.584 -0.091 0.000 1.075 1600 A CA -0.971 51.014 52.037 -0.086 0.000 0.777 1600 A CB -0.237 18.696 19.000 -0.111 0.000 1.013 1600 A HN -0.038 nan 8.150 nan 0.000 0.493 1601 P HA 0.107 nan 4.420 nan 0.000 0.268 1601 P C -0.804 176.433 177.300 -0.105 0.000 1.205 1601 P CA -0.036 63.006 63.100 -0.095 0.000 0.771 1601 P CB 0.428 32.085 31.700 -0.072 0.000 0.858 1602 N N 2.683 121.270 118.700 -0.188 0.000 2.417 1602 N HA 0.402 5.143 4.740 0.001 0.000 0.274 1602 N C -0.746 174.601 175.510 -0.272 0.000 0.987 1602 N CA -0.279 52.593 53.050 -0.297 0.000 0.912 1602 N CB 1.094 39.112 38.487 -0.781 0.000 1.177 1602 N HN 0.296 nan 8.380 nan 0.000 0.490 1603 L N 1.394 122.567 121.223 -0.084 0.000 2.362 1603 L HA 0.644 4.984 4.340 0.001 0.000 0.271 1603 L C -0.589 176.276 176.870 -0.009 0.000 1.002 1603 L CA -1.109 53.664 54.840 -0.112 0.000 0.818 1603 L CB 2.286 44.284 42.059 -0.102 0.000 1.298 1603 L HN 0.045 nan 8.230 nan 0.000 0.420 1604 V N 2.032 121.861 119.914 -0.141 0.000 2.531 1604 V HA 0.395 4.515 4.120 0.001 0.000 0.301 1604 V C -1.228 174.730 176.094 -0.227 0.000 1.034 1604 V CA -0.640 61.633 62.300 -0.046 0.000 0.865 1604 V CB 1.775 33.639 31.823 0.069 0.000 0.995 1604 V HN 0.416 nan 8.190 nan 0.000 0.424 1605 Y N 4.426 124.724 120.300 -0.004 0.000 2.331 1605 Y HA 0.665 5.216 4.550 0.002 0.000 0.338 1605 Y C 0.176 176.199 175.900 0.205 0.000 0.976 1605 Y CA -0.436 57.736 58.100 0.121 0.000 1.137 1605 Y CB 1.886 40.484 38.460 0.230 0.000 1.172 1605 Y HN 0.605 nan 8.280 nan 0.000 0.478 1606 M N 4.215 123.998 119.600 0.306 0.000 2.181 1606 M HA 0.570 5.050 4.480 0.001 0.000 0.323 1606 M C -1.810 174.652 176.300 0.269 0.000 1.004 1606 M CA -0.731 54.739 55.300 0.284 0.000 0.941 1606 M CB 0.765 33.482 32.600 0.195 0.000 1.579 1606 M HN 0.381 nan 8.290 nan 0.000 0.427 1607 V N 4.027 124.120 119.914 0.298 0.000 2.348 1607 V HA 0.482 4.603 4.120 0.001 0.000 0.270 1607 V C -0.007 176.249 176.094 0.271 0.000 1.037 1607 V CA -0.323 62.100 62.300 0.205 0.000 0.872 1607 V CB 0.928 32.850 31.823 0.165 0.000 1.002 1607 V HN 0.876 nan 8.190 nan 0.000 0.464 1608 T N 2.812 117.496 114.554 0.216 0.000 2.893 1608 T HA 0.629 4.980 4.350 0.001 0.000 0.293 1608 T C 0.705 175.526 174.700 0.203 0.000 1.027 1608 T CA 0.239 62.491 62.100 0.253 0.000 0.988 1608 T CB 1.824 70.855 68.868 0.272 0.000 1.043 1608 T HN 0.686 nan 8.240 nan 0.000 0.461 1609 G N 3.057 112.021 108.800 0.273 0.000 3.192 1609 G HA2 0.303 4.263 3.960 0.001 0.000 0.239 1609 G HA3 0.303 4.263 3.960 0.001 0.000 0.239 1609 G C 0.063 175.064 174.900 0.170 0.000 1.084 1609 G CA -0.327 44.924 45.100 0.251 0.000 0.784 1609 G HN 0.667 nan 8.290 nan 0.000 0.540 1610 N N 0.047 118.837 118.700 0.150 0.000 2.416 1610 N HA 0.342 5.083 4.740 0.001 0.000 0.276 1610 N C -3.312 172.268 175.510 0.116 0.000 1.261 1610 N CA -1.124 51.996 53.050 0.118 0.000 0.790 1610 N CB 2.596 41.147 38.487 0.107 0.000 1.554 1610 N HN -0.236 nan 8.380 nan 0.000 0.481 1611 P HA 0.110 nan 4.420 nan 0.000 0.269 1611 P C -0.661 176.702 177.300 0.106 0.000 1.209 1611 P CA -0.152 63.001 63.100 0.088 0.000 0.776 1611 P CB 0.343 32.083 31.700 0.067 0.000 0.876 1612 A N 2.544 125.427 122.820 0.106 0.000 2.511 1612 A HA 0.133 4.453 4.320 0.001 0.000 0.242 1612 A C 1.411 179.051 177.584 0.094 0.000 1.069 1612 A CA 0.376 52.482 52.037 0.115 0.000 0.763 1612 A CB -0.414 18.640 19.000 0.090 0.000 1.001 1612 A HN 0.518 nan 8.150 nan 0.000 0.498 1613 S N 0.521 116.284 115.700 0.105 0.000 2.446 1613 S HA -0.023 4.448 4.470 0.001 0.000 0.225 1613 S C 0.618 175.259 174.600 0.069 0.000 1.016 1613 S CA 0.999 59.250 58.200 0.085 0.000 0.943 1613 S CB -0.254 63.004 63.200 0.096 0.000 0.786 1613 S HN 0.954 nan 8.310 nan 0.000 0.508 1614 D N 0.546 120.986 120.400 0.067 0.000 2.506 1614 D HA 0.312 4.953 4.640 0.001 0.000 0.254 1614 D C -0.434 175.890 176.300 0.040 0.000 1.089 1614 D CA -0.855 53.174 54.000 0.049 0.000 1.050 1614 D CB 0.264 41.090 40.800 0.043 0.000 1.221 1614 D HN -0.062 nan 8.370 nan 0.000 0.589 1615 E N -0.525 119.693 120.200 0.031 0.000 2.354 1615 E HA 0.321 4.672 4.350 0.001 0.000 0.269 1615 E C -0.349 176.264 176.600 0.022 0.000 1.036 1615 E CA -0.231 56.184 56.400 0.025 0.000 0.876 1615 E CB 1.108 30.820 29.700 0.021 0.000 1.009 1615 E HN 0.343 nan 8.360 nan 0.000 0.416 1616 I N 4.021 124.604 120.570 0.021 0.000 2.362 1616 I HA 0.189 4.360 4.170 0.001 0.000 0.289 1616 I C -0.126 176.001 176.117 0.017 0.000 0.994 1616 I CA -0.803 60.508 61.300 0.018 0.000 1.158 1616 I CB 0.987 39.000 38.000 0.022 0.000 1.315 1616 I HN 0.099 nan 8.210 nan 0.000 0.451 1617 K N 6.663 127.073 120.400 0.016 0.000 2.159 1617 K HA 0.476 4.797 4.320 0.001 0.000 0.266 1617 K C -0.270 176.340 176.600 0.018 0.000 0.975 1617 K CA -0.805 55.491 56.287 0.015 0.000 0.865 1617 K CB 1.621 34.129 32.500 0.014 0.000 1.087 1617 K HN 0.504 nan 8.250 nan 0.000 0.446 1618 R N 1.999 122.510 120.500 0.019 0.000 2.522 1618 R HA 0.121 4.461 4.340 0.001 0.000 0.284 1618 R C 0.354 176.663 176.300 0.014 0.000 1.032 1618 R CA -0.092 56.022 56.100 0.023 0.000 1.049 1618 R CB 0.246 30.565 30.300 0.031 0.000 0.956 1618 R HN 0.421 nan 8.270 nan 0.000 0.422 1619 L N 5.214 126.441 121.223 0.008 0.000 2.473 1619 L HA 0.169 4.510 4.340 0.001 0.000 0.268 1619 L C -1.650 175.208 176.870 -0.021 0.000 1.215 1619 L CA -1.752 53.085 54.840 -0.005 0.000 0.823 1619 L CB 0.104 42.154 42.059 -0.014 0.000 1.099 1619 L HN 0.380 nan 8.230 nan 0.000 0.483 1620 P HA -0.039 nan 4.420 nan 0.000 0.269 1620 P C 0.680 177.943 177.300 -0.061 0.000 1.211 1620 P CA 0.070 63.146 63.100 -0.040 0.000 0.781 1620 P CB 0.485 32.157 31.700 -0.046 0.000 0.877 1621 G N 1.684 110.453 108.800 -0.052 0.000 2.450 1621 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 1621 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 1621 G C 0.846 175.688 174.900 -0.097 0.000 1.130 1621 G CA 0.802 45.865 45.100 -0.061 0.000 0.760 1621 G HN 0.642 nan 8.290 nan 0.000 0.557 1622 D N -0.047 120.287 120.400 -0.111 0.000 2.363 1622 D HA 0.005 4.645 4.640 0.001 0.000 0.226 1622 D C 0.777 176.938 176.300 -0.231 0.000 1.020 1622 D CA -0.051 53.861 54.000 -0.146 0.000 0.892 1622 D CB -0.209 40.517 40.800 -0.124 0.000 0.900 1622 D HN 0.319 nan 8.370 nan 0.000 0.531 1623 I N 1.200 121.623 120.570 -0.245 0.000 2.359 1623 I HA 0.169 4.340 4.170 0.001 0.000 0.284 1623 I C -0.292 175.681 176.117 -0.239 0.000 1.018 1623 I CA -0.725 60.361 61.300 -0.357 0.000 1.173 1623 I CB 1.203 38.960 38.000 -0.405 0.000 1.326 1623 I HN -0.278 nan 8.210 nan 0.000 0.462 1624 Q N 5.277 124.932 119.800 -0.242 0.000 2.267 1624 Q HA 0.509 4.849 4.340 0.001 0.000 0.255 1624 Q C -0.868 175.018 176.000 -0.191 0.000 0.923 1624 Q CA -0.562 55.125 55.803 -0.192 0.000 0.925 1624 Q CB 2.422 31.046 28.738 -0.190 0.000 1.195 1624 Q HN 0.414 nan 8.270 nan 0.000 0.417 1625 V N 3.054 122.879 119.914 -0.149 0.000 2.448 1625 V HA 0.314 4.434 4.120 0.001 0.000 0.295 1625 V C -0.380 175.626 176.094 -0.146 0.000 1.025 1625 V CA -0.825 61.397 62.300 -0.130 0.000 0.859 1625 V CB 1.817 33.611 31.823 -0.049 0.000 0.988 1625 V HN 0.525 nan 8.190 nan 0.000 0.431 1626 V N 7.384 127.165 119.914 -0.222 0.000 2.275 1626 V HA 0.333 4.454 4.120 0.001 0.000 0.272 1626 V C -2.428 173.668 176.094 0.003 0.000 1.028 1626 V CA -1.914 60.295 62.300 -0.151 0.000 0.810 1626 V CB 1.446 33.091 31.823 -0.297 0.000 1.043 1626 V HN 0.734 nan 8.190 nan 0.000 0.453 1627 P HA 0.332 nan 4.420 nan 0.000 0.276 1627 P C -0.486 176.875 177.300 0.100 0.000 1.235 1627 P CA 0.034 63.186 63.100 0.086 0.000 0.772 1627 P CB 0.669 32.411 31.700 0.070 0.000 0.871 1628 I N 2.771 123.405 120.570 0.108 0.000 2.388 1628 I HA 0.339 4.510 4.170 0.001 0.000 0.281 1628 I C 0.869 176.977 176.117 -0.014 0.000 1.046 1628 I CA -0.321 61.000 61.300 0.036 0.000 1.187 1628 I CB 1.199 39.196 38.000 -0.005 0.000 1.351 1628 I HN 0.325 nan 8.210 nan 0.000 0.472 1629 G N 6.099 114.885 108.800 -0.023 0.000 2.338 1629 G HA2 0.494 4.455 3.960 0.001 0.000 0.295 1629 G HA3 0.494 4.455 3.960 0.001 0.000 0.295 1629 G C -0.406 174.419 174.900 -0.126 0.000 1.132 1629 G CA -0.215 44.864 45.100 -0.035 0.000 0.922 1629 G HN 0.326 nan 8.290 nan 0.000 0.427 1630 V N 2.855 122.640 119.914 -0.215 0.000 2.398 1630 V HA 0.856 4.977 4.120 0.001 0.000 0.286 1630 V C 0.925 176.849 176.094 -0.284 0.000 1.026 1630 V CA 0.567 62.606 62.300 -0.436 0.000 0.868 1630 V CB 0.313 31.475 31.823 -1.102 0.000 0.982 1630 V HN 1.568 nan 8.190 nan 0.000 0.443 1631 G N 6.881 115.563 108.800 -0.197 0.000 2.796 1631 G HA2 -0.096 3.865 3.960 0.001 0.000 0.571 1631 G HA3 -0.096 3.865 3.960 0.001 0.000 0.571 1631 G C -2.059 172.829 174.900 -0.020 0.000 1.370 1631 G CA -0.184 44.873 45.100 -0.070 0.000 0.856 1631 G HN 0.578 nan 8.290 nan 0.000 0.538 1632 P HA 0.112 nan 4.420 nan 0.000 0.236 1632 P C 1.080 178.396 177.300 0.027 0.000 1.177 1632 P CA 0.759 63.867 63.100 0.015 0.000 0.773 1632 P CB 0.113 31.824 31.700 0.019 0.000 0.878 1633 N N -0.216 118.510 118.700 0.043 0.000 2.280 1633 N HA 0.119 4.859 4.740 0.001 0.000 0.192 1633 N C 0.553 176.097 175.510 0.057 0.000 1.109 1633 N CA -0.013 53.068 53.050 0.053 0.000 0.855 1633 N CB -0.044 38.484 38.487 0.067 0.000 0.974 1633 N HN 0.049 nan 8.380 nan 0.000 0.482 1634 A N 1.239 124.087 122.820 0.047 0.000 2.520 1634 A HA 0.048 4.368 4.320 0.001 0.000 0.245 1634 A C 0.563 178.174 177.584 0.044 0.000 1.072 1634 A CA -0.181 51.885 52.037 0.049 0.000 0.761 1634 A CB -0.032 18.983 19.000 0.025 0.000 1.004 1634 A HN 0.098 nan 8.150 nan 0.000 0.499 1635 N N 3.321 122.054 118.700 0.054 0.000 2.448 1635 N HA 0.125 4.866 4.740 0.001 0.000 0.250 1635 N C 1.030 176.566 175.510 0.043 0.000 1.136 1635 N CA -0.114 52.964 53.050 0.047 0.000 0.953 1635 N CB 0.691 39.209 38.487 0.052 0.000 1.251 1635 N HN 0.299 nan 8.380 nan 0.000 0.502 1636 V N 3.873 123.807 119.914 0.034 0.000 2.332 1636 V HA -0.278 3.843 4.120 0.001 0.000 0.248 1636 V C 2.269 178.384 176.094 0.036 0.000 1.055 1636 V CA 1.755 64.075 62.300 0.034 0.000 1.038 1636 V CB -0.464 31.375 31.823 0.027 0.000 0.651 1636 V HN 0.661 nan 8.190 nan 0.000 0.450 1637 Q N -0.412 119.404 119.800 0.028 0.000 2.061 1637 Q HA -0.295 4.045 4.340 0.001 0.000 0.204 1637 Q C 2.373 178.390 176.000 0.028 0.000 0.984 1637 Q CA 2.140 57.956 55.803 0.022 0.000 0.846 1637 Q CB -0.203 28.542 28.738 0.013 0.000 0.902 1637 Q HN 0.702 nan 8.270 nan 0.000 0.421 1638 E N 0.398 120.619 120.200 0.035 0.000 2.051 1638 E HA -0.179 4.171 4.350 0.001 0.000 0.192 1638 E C 1.959 178.590 176.600 0.051 0.000 0.991 1638 E CA 0.834 57.259 56.400 0.042 0.000 0.799 1638 E CB 0.018 29.747 29.700 0.049 0.000 0.748 1638 E HN 0.287 nan 8.360 nan 0.000 0.449 1639 L N 0.470 121.727 121.223 0.057 0.000 2.093 1639 L HA -0.163 4.178 4.340 0.001 0.000 0.208 1639 L C 2.317 179.233 176.870 0.076 0.000 1.085 1639 L CA 1.099 55.978 54.840 0.065 0.000 0.755 1639 L CB -0.387 41.709 42.059 0.062 0.000 0.904 1639 L HN 0.151 nan 8.230 nan 0.000 0.435 1640 E N 0.076 120.322 120.200 0.076 0.000 2.077 1640 E HA -0.259 4.092 4.350 0.001 0.000 0.193 1640 E C 2.286 178.960 176.600 0.124 0.000 0.989 1640 E CA 1.095 57.559 56.400 0.107 0.000 0.800 1640 E CB -0.080 29.667 29.700 0.078 0.000 0.746 1640 E HN 0.324 nan 8.360 nan 0.000 0.452 1641 R N 0.860 121.403 120.500 0.072 0.000 2.081 1641 R HA -0.121 4.219 4.340 0.001 0.000 0.235 1641 R C 2.262 178.616 176.300 0.091 0.000 1.131 1641 R CA 1.167 57.303 56.100 0.060 0.000 0.960 1641 R CB -0.148 30.167 30.300 0.025 0.000 0.856 1641 R HN 0.133 nan 8.270 nan 0.000 0.436 1642 I N -0.247 120.369 120.570 0.077 0.000 2.252 1642 I HA -0.147 4.024 4.170 0.001 0.000 0.245 1642 I C 2.374 178.537 176.117 0.076 0.000 1.102 1642 I CA 1.511 62.851 61.300 0.066 0.000 1.385 1642 I CB -0.441 37.591 38.000 0.053 0.000 1.064 1642 I HN 0.408 nan 8.210 nan 0.000 0.414 1643 G N -0.028 108.829 108.800 0.094 0.000 2.430 1643 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 1643 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 1643 G C 0.674 175.623 174.900 0.081 0.000 1.146 1643 G CA -0.426 44.714 45.100 0.066 0.000 0.793 1643 G HN 0.350 nan 8.290 nan 0.000 0.537 1644 W N 2.749 124.037 121.300 -0.020 0.000 2.493 1644 W HA 0.021 4.681 4.660 0.001 0.000 0.337 1644 W C -1.539 174.961 176.519 -0.031 0.000 1.234 1644 W CA -0.914 56.419 57.345 -0.021 0.000 1.286 1644 W CB 0.856 30.307 29.460 -0.016 0.000 1.188 1644 W HN 0.129 nan 8.180 nan 0.000 0.564 1645 P HA -0.041 nan 4.420 nan 0.000 0.249 1645 P C -0.192 176.686 177.300 -0.704 0.000 1.229 1645 P CA 0.488 62.721 63.100 -1.445 0.000 0.788 1645 P CB 0.047 31.052 31.700 -1.159 0.000 1.072 1646 N N 1.236 119.741 118.700 -0.325 0.000 2.470 1646 N HA 0.261 5.002 4.740 0.001 0.000 0.268 1646 N C 0.285 175.766 175.510 -0.048 0.000 1.136 1646 N CA -0.079 52.870 53.050 -0.168 0.000 0.961 1646 N CB 1.146 39.558 38.487 -0.125 0.000 1.067 1646 N HN 0.039 nan 8.380 nan 0.000 0.468 1647 A N 3.823 126.631 122.820 -0.020 0.000 2.462 1647 A HA 0.330 4.651 4.320 0.001 0.000 0.243 1647 A C -1.987 175.625 177.584 0.047 0.000 1.076 1647 A CA -0.894 51.173 52.037 0.050 0.000 0.773 1647 A CB -0.268 18.760 19.000 0.047 0.000 1.010 1647 A HN 0.421 nan 8.150 nan 0.000 0.493 1648 P HA 0.237 nan 4.420 nan 0.000 0.271 1648 P C -0.727 176.602 177.300 0.048 0.000 1.218 1648 P CA 0.122 63.255 63.100 0.055 0.000 0.780 1648 P CB 0.407 32.141 31.700 0.055 0.000 0.901 1649 I N 3.132 123.733 120.570 0.051 0.000 2.297 1649 I HA 0.205 4.375 4.170 0.001 0.000 0.291 1649 I C 0.015 176.133 176.117 0.002 0.000 1.033 1649 I CA -0.323 61.000 61.300 0.038 0.000 1.253 1649 I CB 0.184 38.224 38.000 0.067 0.000 1.396 1649 I HN 0.062 nan 8.210 nan 0.000 0.476 1650 L N 7.379 128.597 121.223 -0.008 0.000 2.264 1650 L HA 0.475 4.815 4.340 0.001 0.000 0.287 1650 L C -0.318 176.518 176.870 -0.057 0.000 1.039 1650 L CA -0.487 54.334 54.840 -0.032 0.000 0.829 1650 L CB 0.836 42.886 42.059 -0.014 0.000 1.211 1650 L HN 0.428 nan 8.230 nan 0.000 0.427 1651 I N 2.929 123.435 120.570 -0.108 0.000 2.392 1651 I HA 0.099 4.269 4.170 0.001 0.000 0.295 1651 I C 1.156 177.186 176.117 -0.144 0.000 0.985 1651 I CA -0.095 61.125 61.300 -0.134 0.000 1.221 1651 I CB 1.612 39.490 38.000 -0.203 0.000 1.366 1651 I HN 0.788 nan 8.210 nan 0.000 0.467 1652 Q N 4.072 123.811 119.800 -0.101 0.000 2.047 1652 Q HA -0.231 4.110 4.340 0.001 0.000 0.211 1652 Q C -0.525 175.418 176.000 -0.096 0.000 1.005 1652 Q CA 2.354 58.111 55.803 -0.077 0.000 0.866 1652 Q CB 0.354 29.063 28.738 -0.049 0.000 0.938 1652 Q HN 0.891 nan 8.270 nan 0.000 0.414 1653 D N -4.440 115.882 120.400 -0.130 0.000 2.692 1653 D HA 0.092 4.732 4.640 0.001 0.000 0.290 1653 D C -0.308 175.887 176.300 -0.175 0.000 1.281 1653 D CA -0.615 53.312 54.000 -0.123 0.000 0.804 1653 D CB -0.551 40.247 40.800 -0.003 0.000 1.331 1653 D HN 0.002 nan 8.370 nan 0.000 0.432 1654 F N -0.026 119.901 119.950 -0.037 0.000 2.234 1654 F HA 0.031 4.559 4.527 0.001 0.000 0.299 1654 F C 2.402 178.178 175.800 -0.040 0.000 1.087 1654 F CA 1.255 59.226 58.000 -0.049 0.000 1.340 1654 F CB -0.030 38.945 39.000 -0.040 0.000 1.031 1654 F HN 0.555 nan 8.300 nan 0.000 0.500 1655 E N 0.175 120.456 120.200 0.134 0.000 2.097 1655 E HA -0.255 4.095 4.350 0.001 0.000 0.196 1655 E C 2.024 178.644 176.600 0.035 0.000 1.000 1655 E CA 1.984 58.425 56.400 0.069 0.000 0.804 1655 E CB -0.080 29.648 29.700 0.046 0.000 0.740 1655 E HN 0.438 nan 8.360 nan 0.000 0.454 1656 T N -1.229 113.329 114.554 0.006 0.000 3.081 1656 T HA -0.024 4.326 4.350 0.001 0.000 0.255 1656 T C 1.806 176.494 174.700 -0.021 0.000 1.113 1656 T CA 0.342 62.436 62.100 -0.010 0.000 1.082 1656 T CB -0.060 68.794 68.868 -0.024 0.000 0.939 1656 T HN 0.109 nan 8.240 nan 0.000 0.506 1657 L N 2.723 123.915 121.223 -0.051 0.000 2.021 1657 L HA 0.034 4.375 4.340 0.001 0.000 0.215 1657 L C -0.995 175.900 176.870 0.041 0.000 1.074 1657 L CA 2.072 56.854 54.840 -0.097 0.000 0.760 1657 L CB -1.148 40.790 42.059 -0.201 0.000 0.889 1657 L HN 0.176 nan 8.230 nan 0.000 0.433 1658 P HA -0.048 nan 4.420 nan 0.000 0.233 1658 P C 1.135 178.486 177.300 0.085 0.000 1.167 1658 P CA 0.692 63.877 63.100 0.143 0.000 0.770 1658 P CB -0.006 31.747 31.700 0.089 0.000 0.837 1659 R N 0.277 120.809 120.500 0.053 0.000 2.055 1659 R HA -0.006 4.334 4.340 0.001 0.000 0.228 1659 R C 1.686 178.006 176.300 0.033 0.000 1.143 1659 R CA 1.497 57.615 56.100 0.031 0.000 0.945 1659 R CB -0.803 29.508 30.300 0.017 0.000 0.841 1659 R HN 0.348 nan 8.270 nan 0.000 0.429 1660 E N -0.772 119.451 120.200 0.040 0.000 2.441 1660 E HA 0.235 4.586 4.350 0.001 0.000 0.212 1660 E C 1.683 178.322 176.600 0.065 0.000 0.840 1660 E CA 0.383 56.806 56.400 0.038 0.000 1.143 1660 E CB 0.243 29.956 29.700 0.022 0.000 1.153 1660 E HN 0.189 nan 8.360 nan 0.000 0.539 1661 A N 2.430 125.306 122.820 0.093 0.000 1.948 1661 A HA -0.112 4.208 4.320 0.001 0.000 0.220 1661 A C -0.470 177.272 177.584 0.262 0.000 1.177 1661 A CA 1.323 53.454 52.037 0.156 0.000 0.636 1661 A CB -1.340 17.708 19.000 0.080 0.000 0.815 1661 A HN 0.102 nan 8.150 nan 0.000 0.449 1662 P HA -0.132 nan 4.420 nan 0.000 0.216 1662 P C 0.366 177.661 177.300 -0.007 0.000 1.150 1662 P CA 1.673 64.778 63.100 0.008 0.000 0.837 1662 P CB -0.170 31.482 31.700 -0.081 0.000 0.786 1663 D N -1.140 119.273 120.400 0.022 0.000 2.144 1663 D HA -0.091 4.549 4.640 0.001 0.000 0.200 1663 D C 1.880 178.201 176.300 0.036 0.000 0.978 1663 D CA 0.804 54.814 54.000 0.017 0.000 0.833 1663 D CB -0.592 40.218 40.800 0.017 0.000 0.961 1663 D HN 0.100 nan 8.370 nan 0.000 0.470 1664 L N 0.148 121.407 121.223 0.060 0.000 2.046 1664 L HA -0.155 4.186 4.340 0.001 0.000 0.208 1664 L C 2.335 179.265 176.870 0.100 0.000 1.077 1664 L CA 0.632 55.520 54.840 0.079 0.000 0.747 1664 L CB -0.527 41.586 42.059 0.090 0.000 0.896 1664 L HN 0.034 nan 8.230 nan 0.000 0.432 1665 V N 0.198 120.152 119.914 0.067 0.000 2.261 1665 V HA -0.279 3.842 4.120 0.001 0.000 0.246 1665 V C 2.404 178.496 176.094 -0.002 0.000 1.047 1665 V CA 1.739 64.002 62.300 -0.061 0.000 1.015 1665 V CB -0.375 31.260 31.823 -0.312 0.000 0.642 1665 V HN 0.327 nan 8.190 nan 0.000 0.446 1666 L N -0.635 120.582 121.223 -0.011 0.000 2.131 1666 L HA -0.225 4.115 4.340 0.001 0.000 0.210 1666 L C 2.601 179.501 176.870 0.050 0.000 1.092 1666 L CA 1.466 56.316 54.840 0.017 0.000 0.759 1666 L CB -0.509 41.546 42.059 -0.008 0.000 0.903 1666 L HN 0.381 nan 8.230 nan 0.000 0.435 1667 Q N -0.798 119.035 119.800 0.055 0.000 2.123 1667 Q HA -0.114 4.227 4.340 0.001 0.000 0.199 1667 Q C 2.374 178.420 176.000 0.077 0.000 0.966 1667 Q CA 0.952 56.789 55.803 0.057 0.000 0.845 1667 Q CB 0.040 28.806 28.738 0.048 0.000 0.907 1667 Q HN 0.370 nan 8.270 nan 0.000 0.439 1668 R N 0.009 120.585 120.500 0.125 0.000 2.073 1668 R HA -0.094 4.247 4.340 0.001 0.000 0.229 1668 R C 2.600 178.987 176.300 0.144 0.000 1.120 1668 R CA 1.585 57.775 56.100 0.149 0.000 0.967 1668 R CB -0.522 29.933 30.300 0.258 0.000 0.862 1668 R HN 0.473 nan 8.270 nan 0.000 0.436 1669 C N -1.897 117.522 119.300 0.198 0.000 2.519 1669 C HA 0.174 4.635 4.460 0.001 0.000 0.281 1669 C C 1.960 177.007 174.990 0.094 0.000 1.331 1669 C CA -0.195 58.923 59.018 0.167 0.000 1.725 1669 C CB -0.464 27.422 27.740 0.244 0.000 2.079 1669 C HN 0.439 nan 8.230 nan 0.000 0.496 1670 C N 1.381 120.729 119.300 0.079 0.000 3.365 1670 C HA 0.425 4.886 4.460 0.001 0.000 0.266 1670 C C 0.840 175.852 174.990 0.037 0.000 1.631 1670 C CA -0.298 58.753 59.018 0.055 0.000 1.789 1670 C CB -1.892 25.883 27.740 0.059 0.000 3.088 1670 C HN 0.676 nan 8.230 nan 0.000 0.547 1671 S N 1.688 117.409 115.700 0.035 0.000 2.584 1671 S HA 0.758 5.228 4.470 0.001 0.000 0.273 1671 S C -1.123 173.487 174.600 0.017 0.000 1.311 1671 S CA 0.549 58.764 58.200 0.024 0.000 1.034 1671 S CB 0.782 63.997 63.200 0.025 0.000 0.939 1671 S HN 0.728 nan 8.310 nan 0.000 0.513 1672 P HA 0.000 nan 4.420 nan 0.000 0.216 1672 P CA 0.000 nan 63.100 nan 0.000 0.800 1672 P CB 0.000 nan 31.700 nan 0.000 0.726