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_A 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 55.304 55.300 0.007 0.000 0.988 1495 M CB 0.000 32.606 32.600 0.010 0.000 1.302 1496 V N 2.417 122.321 119.914 -0.017 0.000 2.347 1496 V HA 0.825 7.302 4.120 3.928 0.000 0.280 1496 V C -1.039 175.026 176.094 -0.047 0.000 1.021 1496 V CA -0.462 61.810 62.300 -0.047 0.000 0.847 1496 V CB 1.182 32.963 31.823 -0.069 0.000 0.990 1496 V HN 0.672 nan 8.190 nan 0.000 0.444 1497 L N 4.280 125.477 121.223 -0.044 0.000 2.526 1497 L HA 0.645 7.342 4.340 3.928 0.000 0.263 1497 L C -1.406 175.472 176.870 0.012 0.000 0.943 1497 L CA -0.183 54.651 54.840 -0.009 0.000 0.859 1497 L CB 2.454 44.536 42.059 0.039 0.000 1.313 1497 L HN 0.506 nan 8.230 nan 0.000 0.406 1498 D N 3.672 124.087 120.400 0.025 0.000 2.373 1498 D HA 0.512 7.509 4.640 3.928 0.000 0.227 1498 D C -0.739 175.791 176.300 0.383 0.000 1.091 1498 D CA 0.155 54.214 54.000 0.099 0.000 0.840 1498 D CB 1.970 42.743 40.800 -0.046 0.000 1.060 1498 D HN 0.224 nan 8.370 nan 0.000 0.502 1499 V N 1.586 121.780 119.914 0.468 0.000 2.448 1499 V HA 0.710 7.187 4.120 3.928 0.000 0.295 1499 V C 0.091 176.348 176.094 0.272 0.000 1.025 1499 V CA -0.923 61.557 62.300 0.300 0.000 0.859 1499 V CB 1.636 33.526 31.823 0.111 0.000 0.988 1499 V HN 0.622 nan 8.190 nan 0.000 0.431 1500 A N 4.977 127.890 122.820 0.155 0.000 2.303 1500 A HA 0.877 7.554 4.320 3.928 0.000 0.320 1500 A C -1.031 176.492 177.584 -0.102 0.000 1.192 1500 A CA -0.339 51.706 52.037 0.013 0.000 0.821 1500 A CB 0.472 19.524 19.000 0.085 0.000 1.188 1500 A HN 0.619 nan 8.150 nan 0.000 0.492 1501 F N 1.863 121.913 119.950 0.167 0.000 2.420 1501 F HA 0.515 5.115 4.527 0.120 0.000 0.342 1501 F C 0.118 176.028 175.800 0.183 0.000 1.113 1501 F CA -0.489 57.641 58.000 0.216 0.000 1.059 1501 F CB 2.132 41.232 39.000 0.167 0.000 1.128 1501 F HN 0.235 nan 8.300 nan 0.000 0.475 1502 V N 5.576 125.725 119.914 0.392 0.000 2.376 1502 V HA 0.360 6.837 4.120 3.928 0.000 0.287 1502 V C -0.672 175.674 176.094 0.420 0.000 1.015 1502 V CA -0.687 61.819 62.300 0.344 0.000 0.834 1502 V CB 1.370 33.343 31.823 0.250 0.000 1.001 1502 V HN 0.409 nan 8.190 nan 0.000 0.428 1503 L N 3.818 125.282 121.223 0.401 0.000 2.296 1503 L HA 0.528 7.225 4.340 3.928 0.000 0.286 1503 L C 0.388 177.417 176.870 0.265 0.000 1.023 1503 L CA -0.162 54.889 54.840 0.352 0.000 0.812 1503 L CB 1.460 43.686 42.059 0.277 0.000 1.223 1503 L HN 0.727 nan 8.230 nan 0.000 0.421 1504 E N 1.667 121.923 120.200 0.094 0.000 2.324 1504 E HA 0.340 7.047 4.350 3.928 0.000 0.271 1504 E C 0.332 176.907 176.600 -0.042 0.000 1.028 1504 E CA -0.070 56.092 56.400 -0.396 0.000 0.890 1504 E CB 0.981 30.521 29.700 -0.267 0.000 1.004 1504 E HN 0.819 nan 8.360 nan 0.000 0.431 1505 G N 3.266 111.938 108.800 -0.215 0.000 4.543 1505 G HA2 0.059 6.376 3.960 3.928 0.000 0.286 1505 G HA3 0.059 6.376 3.960 3.928 0.000 0.286 1505 G C -0.053 174.681 174.900 -0.277 0.000 1.112 1505 G CA -0.105 44.865 45.100 -0.217 0.000 0.870 1505 G HN 0.493 nan 8.290 nan 0.000 0.540 1506 S N -0.740 114.868 115.700 -0.154 0.000 2.624 1506 S HA 0.224 7.051 4.470 3.928 0.000 0.263 1506 S C 0.833 175.461 174.600 0.046 0.000 1.287 1506 S CA -0.246 57.901 58.200 -0.090 0.000 0.990 1506 S CB 1.570 64.735 63.200 -0.058 0.000 0.950 1506 S HN 0.001 nan 8.310 nan 0.000 0.561 1507 D N 0.771 121.200 120.400 0.048 0.000 2.158 1507 D HA -0.095 6.902 4.640 3.928 0.000 0.197 1507 D C 1.691 178.034 176.300 0.072 0.000 0.995 1507 D CA 1.415 55.478 54.000 0.106 0.000 0.846 1507 D CB -0.193 40.639 40.800 0.053 0.000 0.941 1507 D HN 0.607 nan 8.370 nan 0.000 0.456 1508 K N 0.004 120.430 120.400 0.042 0.000 2.148 1508 K HA -0.060 6.617 4.320 3.928 0.000 0.204 1508 K C 1.994 178.596 176.600 0.004 0.000 1.050 1508 K CA 0.401 56.705 56.287 0.029 0.000 0.942 1508 K CB 0.210 32.733 32.500 0.040 0.000 0.724 1508 K HN 0.148 nan 8.250 nan 0.000 0.446 1509 I N 0.606 121.168 120.570 -0.014 0.000 2.133 1509 I HA -0.079 6.448 4.170 3.928 0.000 0.238 1509 I C 1.319 177.325 176.117 -0.183 0.000 1.074 1509 I CA 1.373 62.590 61.300 -0.139 0.000 1.342 1509 I CB -1.638 36.285 38.000 -0.127 0.000 1.053 1509 I HN 0.322 nan 8.210 nan 0.000 0.404 1510 G N 0.743 109.475 108.800 -0.113 0.000 2.712 1510 G HA2 -0.236 6.081 3.960 3.928 0.000 0.686 1510 G HA3 -0.236 6.081 3.960 3.928 0.000 0.686 1510 G C 0.500 174.926 174.900 -0.789 0.000 1.321 1510 G CA 0.180 45.076 45.100 -0.341 0.000 0.813 1510 G HN 0.370 nan 8.290 nan 0.000 0.599 1511 E N 0.296 119.825 120.200 -1.119 0.000 2.072 1511 E HA 0.013 6.720 4.350 3.928 0.000 0.191 1511 E C 2.893 179.271 176.600 -0.370 0.000 0.985 1511 E CA 2.046 57.839 56.400 -1.011 0.000 0.801 1511 E CB -0.248 29.047 29.700 -0.676 0.000 0.750 1511 E HN 1.112 nan 8.360 nan 0.000 0.452 1512 A N 1.322 123.980 122.820 -0.269 0.000 1.865 1512 A HA -0.251 6.426 4.320 3.928 0.000 0.217 1512 A C 1.870 179.373 177.584 -0.135 0.000 1.191 1512 A CA 2.117 54.066 52.037 -0.147 0.000 0.623 1512 A CB -0.720 18.214 19.000 -0.110 0.000 0.826 1512 A HN 0.283 nan 8.150 nan 0.000 0.444 1513 D N -1.469 118.804 120.400 -0.212 0.000 2.144 1513 D HA -0.088 6.909 4.640 3.928 0.000 0.200 1513 D C 1.580 177.672 176.300 -0.346 0.000 0.978 1513 D CA 0.950 54.758 54.000 -0.320 0.000 0.833 1513 D CB -0.417 40.007 40.800 -0.626 0.000 0.961 1513 D HN 0.454 nan 8.370 nan 0.000 0.470 1514 F N 1.945 121.662 119.950 -0.389 0.000 2.134 1514 F HA -0.200 6.690 4.527 3.938 0.000 0.299 1514 F C 1.834 177.588 175.800 -0.076 0.000 1.097 1514 F CA 1.168 59.048 58.000 -0.200 0.000 1.264 1514 F CB -0.205 38.752 39.000 -0.072 0.000 1.001 1514 F HN -0.148 nan 8.300 nan 0.000 0.479 1515 N N 0.640 119.318 118.700 -0.037 0.000 2.149 1515 N HA -0.187 6.910 4.740 3.928 0.000 0.188 1515 N C 1.807 177.261 175.510 -0.094 0.000 1.019 1515 N CA 1.590 54.599 53.050 -0.068 0.000 0.857 1515 N CB -0.408 38.072 38.487 -0.012 0.000 0.997 1515 N HN 0.363 nan 8.380 nan 0.000 0.426 1516 R N -0.079 120.392 120.500 -0.048 0.000 2.148 1516 R HA 0.130 6.827 4.340 3.928 0.000 0.227 1516 R C 2.151 178.493 176.300 0.070 0.000 1.103 1516 R CA 0.917 57.037 56.100 0.033 0.000 0.983 1516 R CB -0.115 30.248 30.300 0.105 0.000 0.874 1516 R HN 0.104 nan 8.270 nan 0.000 0.451 1517 S N 0.921 116.623 115.700 0.003 0.000 2.368 1517 S HA -0.087 6.740 4.470 3.928 0.000 0.224 1517 S C 1.636 176.206 174.600 -0.049 0.000 1.029 1517 S CA 1.116 59.330 58.200 0.023 0.000 0.988 1517 S CB 0.013 63.153 63.200 -0.099 0.000 0.838 1517 S HN 0.282 nan 8.310 nan 0.000 0.462 1518 K N 1.065 121.300 120.400 -0.275 0.000 2.057 1518 K HA -0.108 6.569 4.320 3.928 0.000 0.207 1518 K C 2.284 178.803 176.600 -0.134 0.000 1.049 1518 K CA 1.215 57.357 56.287 -0.241 0.000 0.931 1518 K CB -0.127 32.219 32.500 -0.257 0.000 0.714 1518 K HN 0.402 nan 8.250 nan 0.000 0.440 1519 E N 0.457 120.613 120.200 -0.073 0.000 2.058 1519 E HA -0.232 6.475 4.350 3.928 0.000 0.194 1519 E C 1.883 178.461 176.600 -0.037 0.000 0.997 1519 E CA 1.212 57.585 56.400 -0.046 0.000 0.801 1519 E CB -0.141 29.555 29.700 -0.008 0.000 0.746 1519 E HN 0.270 nan 8.360 nan 0.000 0.450 1520 F N 1.125 121.010 119.950 -0.108 0.000 2.091 1520 F HA -0.246 6.619 4.527 3.897 0.000 0.299 1520 F C 2.303 178.002 175.800 -0.169 0.000 1.103 1520 F CA 2.141 60.078 58.000 -0.105 0.000 1.228 1520 F CB -0.376 38.584 39.000 -0.065 0.000 0.984 1520 F HN 0.039 nan 8.300 nan 0.000 0.477 1521 M N 0.227 119.535 119.600 -0.487 0.000 2.132 1521 M HA -0.191 6.647 4.480 3.928 0.000 0.263 1521 M C 2.111 178.014 176.300 -0.662 0.000 1.065 1521 M CA 1.961 56.783 55.300 -0.796 0.000 1.122 1521 M CB -0.321 31.958 32.600 -0.534 0.000 1.365 1521 M HN 0.279 nan 8.290 nan 0.000 0.411 1522 E N -0.083 119.877 120.200 -0.400 0.000 2.085 1522 E HA -0.223 6.484 4.350 3.928 0.000 0.194 1522 E C 1.925 178.358 176.600 -0.277 0.000 0.994 1522 E CA 1.325 57.549 56.400 -0.293 0.000 0.801 1522 E CB -0.103 29.484 29.700 -0.189 0.000 0.743 1522 E HN 0.496 nan 8.360 nan 0.000 0.453 1523 E N 0.365 120.398 120.200 -0.278 0.000 2.085 1523 E HA -0.163 6.544 4.350 3.928 0.000 0.194 1523 E C 2.298 178.742 176.600 -0.261 0.000 0.994 1523 E CA 0.809 57.073 56.400 -0.226 0.000 0.801 1523 E CB -0.227 29.363 29.700 -0.185 0.000 0.743 1523 E HN 0.148 nan 8.360 nan 0.000 0.453 1524 V N 1.501 121.166 119.914 -0.415 0.000 2.270 1524 V HA -0.226 6.251 4.120 3.928 0.000 0.245 1524 V C 2.476 178.453 176.094 -0.196 0.000 1.043 1524 V CA 1.482 63.582 62.300 -0.334 0.000 1.014 1524 V CB -0.470 31.078 31.823 -0.458 0.000 0.645 1524 V HN 0.174 nan 8.190 nan 0.000 0.447 1525 I N -0.028 120.378 120.570 -0.273 0.000 2.208 1525 I HA -0.297 6.230 4.170 3.928 0.000 0.245 1525 I C 2.656 178.710 176.117 -0.104 0.000 1.097 1525 I CA 1.687 62.895 61.300 -0.154 0.000 1.363 1525 I CB -0.422 37.438 38.000 -0.233 0.000 1.051 1525 I HN 0.350 nan 8.210 nan 0.000 0.413 1526 Q N 1.568 121.290 119.800 -0.130 0.000 2.181 1526 Q HA -0.191 6.506 4.340 3.928 0.000 0.205 1526 Q C 1.877 177.841 176.000 -0.061 0.000 0.980 1526 Q CA 1.769 57.517 55.803 -0.091 0.000 0.862 1526 Q CB -0.108 28.572 28.738 -0.097 0.000 0.905 1526 Q HN 0.387 nan 8.270 nan 0.000 0.429 1527 R N -1.229 119.234 120.500 -0.061 0.000 2.393 1527 R HA 0.318 7.015 4.340 3.928 0.000 0.244 1527 R C -0.054 176.239 176.300 -0.012 0.000 0.920 1527 R CA -0.222 55.857 56.100 -0.036 0.000 1.076 1527 R CB 0.330 30.604 30.300 -0.042 0.000 1.119 1527 R HN 0.250 nan 8.270 nan 0.000 0.524 1528 M N 0.633 120.233 119.600 -0.001 0.000 2.314 1528 M HA 0.063 6.900 4.480 3.928 0.000 0.342 1528 M C -0.169 176.152 176.300 0.034 0.000 1.171 1528 M CA -0.381 54.940 55.300 0.035 0.000 1.098 1528 M CB 1.297 33.943 32.600 0.077 0.000 1.559 1528 M HN -0.189 nan 8.290 nan 0.000 0.459 1529 D N 2.828 123.255 120.400 0.045 0.000 2.671 1529 D HA 0.171 7.168 4.640 3.928 0.000 0.228 1529 D C -0.943 175.396 176.300 0.065 0.000 1.102 1529 D CA -0.052 53.974 54.000 0.043 0.000 1.044 1529 D CB -0.106 40.717 40.800 0.038 0.000 1.113 1529 D HN 0.153 nan 8.370 nan 0.000 0.480 1530 V N 1.784 121.735 119.914 0.062 0.000 2.555 1530 V HA 0.716 7.193 4.120 3.928 0.000 0.286 1530 V C 1.145 177.283 176.094 0.074 0.000 1.044 1530 V CA 0.208 62.558 62.300 0.083 0.000 1.026 1530 V CB 1.039 32.894 31.823 0.053 0.000 0.981 1530 V HN 0.563 nan 8.190 nan 0.000 0.480 1531 G N 3.147 112.016 108.800 0.116 0.000 2.547 1531 G HA2 0.400 6.717 3.960 3.928 0.000 0.291 1531 G HA3 0.400 6.717 3.960 3.928 0.000 0.291 1531 G C -0.348 174.652 174.900 0.166 0.000 1.471 1531 G CA -0.388 44.772 45.100 0.100 0.000 0.798 1531 G HN 0.385 nan 8.290 nan 0.000 0.504 1532 Q N -0.105 119.769 119.800 0.123 0.000 2.170 1532 Q HA -0.070 6.627 4.340 3.928 0.000 0.203 1532 Q C 1.633 177.824 176.000 0.318 0.000 0.976 1532 Q CA 2.588 58.498 55.803 0.179 0.000 0.858 1532 Q CB 0.150 28.944 28.738 0.094 0.000 0.907 1532 Q HN 0.661 nan 8.270 nan 0.000 0.433 1533 D N -2.057 118.444 120.400 0.170 0.000 2.424 1533 D HA 0.178 7.175 4.640 3.928 0.000 0.220 1533 D C 0.197 176.534 176.300 0.062 0.000 1.150 1533 D CA -0.027 54.031 54.000 0.097 0.000 0.831 1533 D CB 0.429 41.264 40.800 0.059 0.000 0.981 1533 D HN -0.005 nan 8.370 nan 0.000 0.500 1534 S N -0.529 115.235 115.700 0.106 0.000 4.383 1534 S HA 0.438 7.265 4.470 3.928 0.000 0.216 1534 S C 0.244 174.898 174.600 0.091 0.000 1.122 1534 S CA -0.723 57.520 58.200 0.072 0.000 1.745 1534 S CB 0.372 63.618 63.200 0.077 0.000 1.094 1534 S HN 0.039 nan 8.310 nan 0.000 0.754 1535 I N 2.529 123.179 120.570 0.133 0.000 2.471 1535 I HA 0.174 6.701 4.170 3.928 0.000 0.286 1535 I C -0.026 176.297 176.117 0.343 0.000 1.079 1535 I CA 0.328 61.731 61.300 0.171 0.000 1.398 1535 I CB 0.172 38.261 38.000 0.147 0.000 1.403 1535 I HN 0.446 nan 8.210 nan 0.000 0.530 1536 H N 4.932 124.089 119.070 0.145 0.000 2.463 1536 H HA 0.575 7.484 4.556 3.921 0.000 0.332 1536 H C -0.816 174.783 175.328 0.451 0.000 1.127 1536 H CA -1.033 55.167 56.048 0.253 0.000 1.238 1536 H CB 2.268 32.126 29.762 0.161 0.000 1.478 1536 H HN 0.256 nan 8.280 nan 0.000 0.499 1537 V N 2.278 122.518 119.914 0.544 0.000 2.656 1537 V HA 0.212 6.689 4.120 3.928 0.000 0.307 1537 V C 0.076 176.247 176.094 0.128 0.000 1.051 1537 V CA -0.585 61.954 62.300 0.399 0.000 0.893 1537 V CB 2.075 34.070 31.823 0.287 0.000 0.999 1537 V HN 0.765 nan 8.190 nan 0.000 0.426 1538 T N 3.561 117.952 114.554 -0.272 0.000 2.887 1538 T HA 0.755 7.462 4.350 3.928 0.000 0.288 1538 T C -1.265 173.409 174.700 -0.044 0.000 1.021 1538 T CA -0.341 61.504 62.100 -0.425 0.000 1.000 1538 T CB 1.609 69.765 68.868 -1.187 0.000 1.034 1538 T HN 0.402 nan 8.240 nan 0.000 0.467 1539 V N 5.672 125.612 119.914 0.042 0.000 2.531 1539 V HA 0.554 7.031 4.120 3.928 0.000 0.301 1539 V C -0.547 175.588 176.094 0.069 0.000 1.034 1539 V CA -0.772 61.607 62.300 0.131 0.000 0.865 1539 V CB 1.492 33.396 31.823 0.135 0.000 0.995 1539 V HN 0.745 nan 8.190 nan 0.000 0.424 1540 L N 4.141 125.424 121.223 0.099 0.000 2.346 1540 L HA 0.666 7.363 4.340 3.928 0.000 0.274 1540 L C -0.374 176.591 176.870 0.160 0.000 1.007 1540 L CA -0.502 54.374 54.840 0.060 0.000 0.818 1540 L CB 2.132 44.203 42.059 0.020 0.000 1.284 1540 L HN 0.639 nan 8.230 nan 0.000 0.424 1541 Q N 2.452 122.323 119.800 0.117 0.000 2.309 1541 Q HA 0.497 7.194 4.340 3.928 0.000 0.264 1541 Q C -1.885 174.181 176.000 0.110 0.000 1.008 1541 Q CA -0.694 55.205 55.803 0.160 0.000 0.853 1541 Q CB 2.256 31.062 28.738 0.113 0.000 1.314 1541 Q HN 0.547 nan 8.270 nan 0.000 0.448 1542 Y N 0.802 121.091 120.300 -0.019 0.000 2.534 1542 Y HA 0.696 7.590 4.550 3.907 0.000 0.345 1542 Y C -0.758 175.091 175.900 -0.085 0.000 1.031 1542 Y CA -0.278 57.771 58.100 -0.085 0.000 1.022 1542 Y CB 1.555 39.991 38.460 -0.039 0.000 1.292 1542 Y HN 0.684 nan 8.280 nan 0.000 0.459 1543 S N 1.816 117.428 115.700 -0.148 0.000 3.962 1543 S HA 0.078 6.905 4.470 3.928 0.000 0.175 1543 S C 1.029 175.661 174.600 0.054 0.000 1.091 1543 S CA 0.210 58.333 58.200 -0.129 0.000 1.174 1543 S CB -0.645 62.457 63.200 -0.163 0.000 1.845 1543 S HN 0.945 nan 8.310 nan 0.000 0.835 1544 Y N 3.048 123.350 120.300 0.003 0.000 2.457 1544 Y HA 0.525 7.436 4.550 3.935 0.000 0.292 1544 Y C 0.851 176.772 175.900 0.035 0.000 1.125 1544 Y CA -0.092 58.022 58.100 0.024 0.000 1.254 1544 Y CB -0.401 38.054 38.460 -0.009 0.000 1.012 1544 Y HN 0.474 nan 8.280 nan 0.000 0.555 1545 M N -0.558 118.719 119.600 -0.539 0.000 2.667 1545 M HA 0.699 7.536 4.480 3.928 0.000 0.286 1545 M C -1.647 174.499 176.300 -0.256 0.000 1.270 1545 M CA -1.356 53.734 55.300 -0.350 0.000 0.826 1545 M CB 2.541 34.870 32.600 -0.453 0.000 1.743 1545 M HN -0.287 nan 8.290 nan 0.000 0.460 1546 V N 1.000 120.804 119.914 -0.183 0.000 2.427 1546 V HA 0.513 6.990 4.120 3.928 0.000 0.286 1546 V C -0.215 175.718 176.094 -0.268 0.000 1.034 1546 V CA -0.256 61.931 62.300 -0.188 0.000 0.893 1546 V CB 1.480 33.155 31.823 -0.247 0.000 0.982 1546 V HN 0.952 nan 8.190 nan 0.000 0.452 1547 T N 3.984 118.402 114.554 -0.227 0.000 2.779 1547 T HA 0.428 7.135 4.350 3.928 0.000 0.280 1547 T C -0.226 174.343 174.700 -0.219 0.000 0.987 1547 T CA -0.381 61.590 62.100 -0.216 0.000 0.966 1547 T CB 1.554 70.326 68.868 -0.160 0.000 0.933 1547 T HN 0.355 nan 8.240 nan 0.000 0.442 1548 V N 4.663 124.424 119.914 -0.255 0.000 2.372 1548 V HA 0.144 6.621 4.120 3.928 0.000 0.261 1548 V C 1.180 177.211 176.094 -0.105 0.000 1.055 1548 V CA -0.111 62.065 62.300 -0.207 0.000 0.930 1548 V CB 0.530 32.226 31.823 -0.212 0.000 1.031 1548 V HN 0.862 nan 8.190 nan 0.000 0.479 1549 E N 3.202 123.378 120.200 -0.039 0.000 2.166 1549 E HA 0.045 6.752 4.350 3.928 0.000 0.192 1549 E C -0.333 176.318 176.600 0.086 0.000 0.967 1549 E CA 0.866 57.282 56.400 0.027 0.000 0.840 1549 E CB 0.512 30.258 29.700 0.077 0.000 0.795 1549 E HN 0.673 nan 8.360 nan 0.000 0.470 1550 Y N 0.999 121.268 120.300 -0.051 0.000 2.362 1550 Y HA 0.258 7.159 4.550 3.919 0.000 0.326 1550 Y C -2.627 173.213 175.900 -0.100 0.000 1.083 1550 Y CA -2.357 55.710 58.100 -0.055 0.000 1.073 1550 Y CB 2.272 40.710 38.460 -0.037 0.000 1.211 1550 Y HN -0.136 nan 8.280 nan 0.000 0.433 1551 P HA 0.242 nan 4.420 nan 0.000 0.282 1551 P C 0.502 177.785 177.300 -0.029 0.000 1.259 1551 P CA -0.173 62.832 63.100 -0.159 0.000 0.826 1551 P CB 1.234 32.849 31.700 -0.142 0.000 1.064 1552 F N 0.540 120.523 119.950 0.056 0.000 2.202 1552 F HA -0.209 6.694 4.527 3.960 0.000 0.301 1552 F C 2.336 178.153 175.800 0.029 0.000 1.082 1552 F CA 1.720 59.765 58.000 0.074 0.000 1.313 1552 F CB -0.331 38.712 39.000 0.073 0.000 1.024 1552 F HN 0.309 nan 8.300 nan 0.000 0.495 1553 S N -1.350 114.457 115.700 0.179 0.000 2.593 1553 S HA 0.076 6.903 4.470 3.928 0.000 0.217 1553 S C 0.312 174.920 174.600 0.012 0.000 0.966 1553 S CA -0.237 58.017 58.200 0.090 0.000 0.914 1553 S CB -0.396 62.849 63.200 0.075 0.000 0.776 1553 S HN 0.300 nan 8.310 nan 0.000 0.523 1554 E N 1.033 121.206 120.200 -0.045 0.000 2.254 1554 E HA 0.624 7.331 4.350 3.928 0.000 0.261 1554 E C -0.165 176.481 176.600 0.077 0.000 1.051 1554 E CA -0.795 55.557 56.400 -0.079 0.000 0.902 1554 E CB 1.222 30.689 29.700 -0.388 0.000 1.168 1554 E HN 0.376 nan 8.360 nan 0.000 0.423 1555 A N 1.959 124.841 122.820 0.104 0.000 2.566 1555 A HA -0.074 6.603 4.320 3.928 0.000 0.245 1555 A C 0.106 177.772 177.584 0.137 0.000 1.056 1555 A CA 0.206 52.304 52.037 0.101 0.000 0.757 1555 A CB 0.109 19.161 19.000 0.087 0.000 0.979 1555 A HN 0.387 nan 8.150 nan 0.000 0.508 1556 Q N 1.802 121.607 119.800 0.009 0.000 3.150 1556 Q HA 0.177 6.874 4.340 3.928 0.000 0.297 1556 Q C -0.055 175.937 176.000 -0.013 0.000 1.382 1556 Q CA 0.218 55.996 55.803 -0.041 0.000 1.059 1556 Q CB 0.423 28.994 28.738 -0.277 0.000 1.559 1556 Q HN 0.681 nan 8.270 nan 0.000 0.548 1557 S N 0.342 116.033 115.700 -0.014 0.000 2.454 1557 S HA 0.267 7.094 4.470 3.928 0.000 0.306 1557 S C 0.972 175.529 174.600 -0.072 0.000 1.100 1557 S CA -0.634 57.553 58.200 -0.021 0.000 1.087 1557 S CB 1.590 64.790 63.200 0.001 0.000 1.019 1557 S HN 0.464 nan 8.310 nan 0.000 0.480 1558 K N 3.599 123.966 120.400 -0.055 0.000 2.063 1558 K HA -0.089 6.588 4.320 3.928 0.000 0.208 1558 K C 1.906 178.449 176.600 -0.095 0.000 1.048 1558 K CA 1.849 58.089 56.287 -0.078 0.000 0.928 1558 K CB -0.953 31.518 32.500 -0.047 0.000 0.713 1558 K HN 0.842 nan 8.250 nan 0.000 0.442 1559 G N 0.977 109.740 108.800 -0.063 0.000 2.446 1559 G HA2 -0.271 6.046 3.960 3.928 0.000 0.217 1559 G HA3 -0.271 6.046 3.960 3.928 0.000 0.217 1559 G C 1.007 175.870 174.900 -0.062 0.000 1.168 1559 G CA 1.261 46.329 45.100 -0.053 0.000 0.771 1559 G HN 0.346 nan 8.290 nan 0.000 0.551 1560 D N 0.486 120.851 120.400 -0.060 0.000 2.117 1560 D HA -0.047 6.950 4.640 3.928 0.000 0.198 1560 D C 2.555 178.771 176.300 -0.140 0.000 0.982 1560 D CA 0.453 54.431 54.000 -0.036 0.000 0.828 1560 D CB -0.215 40.610 40.800 0.042 0.000 0.967 1560 D HN 0.377 nan 8.370 nan 0.000 0.464 1561 I N 0.374 120.730 120.570 -0.356 0.000 2.226 1561 I HA -0.218 6.309 4.170 3.928 0.000 0.245 1561 I C 2.351 178.289 176.117 -0.298 0.000 1.100 1561 I CA 0.688 61.615 61.300 -0.622 0.000 1.374 1561 I CB -0.116 37.490 38.000 -0.656 0.000 1.057 1561 I HN -0.017 nan 8.210 nan 0.000 0.413 1562 L N -0.078 121.027 121.223 -0.197 0.000 2.093 1562 L HA -0.233 6.464 4.340 3.928 0.000 0.208 1562 L C 2.658 179.473 176.870 -0.092 0.000 1.085 1562 L CA 1.118 55.875 54.840 -0.139 0.000 0.755 1562 L CB -0.492 41.498 42.059 -0.115 0.000 0.904 1562 L HN 0.274 nan 8.230 nan 0.000 0.435 1563 Q N 0.183 119.944 119.800 -0.067 0.000 2.084 1563 Q HA -0.167 6.530 4.340 3.928 0.000 0.202 1563 Q C 2.324 178.320 176.000 -0.006 0.000 0.978 1563 Q CA 1.588 57.374 55.803 -0.028 0.000 0.844 1563 Q CB -0.038 28.694 28.738 -0.011 0.000 0.898 1563 Q HN 0.187 nan 8.270 nan 0.000 0.426 1564 R N -0.523 119.983 120.500 0.011 0.000 2.081 1564 R HA -0.072 6.625 4.340 3.928 0.000 0.235 1564 R C 2.283 178.607 176.300 0.040 0.000 1.131 1564 R CA 1.346 57.487 56.100 0.068 0.000 0.960 1564 R CB -0.977 29.448 30.300 0.208 0.000 0.856 1564 R HN 0.240 nan 8.270 nan 0.000 0.436 1565 V N 1.341 121.245 119.914 -0.018 0.000 2.287 1565 V HA -0.271 6.206 4.120 3.928 0.000 0.248 1565 V C 2.476 178.558 176.094 -0.021 0.000 1.053 1565 V CA 1.819 64.097 62.300 -0.037 0.000 1.027 1565 V CB -0.477 31.278 31.823 -0.114 0.000 0.646 1565 V HN 0.330 nan 8.190 nan 0.000 0.447 1566 R N -0.108 120.375 120.500 -0.028 0.000 2.127 1566 R HA -0.176 6.521 4.340 3.928 0.000 0.238 1566 R C 2.046 178.356 176.300 0.016 0.000 1.134 1566 R CA 1.603 57.694 56.100 -0.015 0.000 0.975 1566 R CB -0.254 30.034 30.300 -0.021 0.000 0.865 1566 R HN 0.628 nan 8.270 nan 0.000 0.447 1567 E N 0.346 120.562 120.200 0.026 0.000 2.502 1567 E HA 0.044 6.751 4.350 3.928 0.000 0.194 1567 E C 0.024 176.662 176.600 0.062 0.000 1.062 1567 E CA -0.131 56.292 56.400 0.039 0.000 0.867 1567 E CB 0.181 29.902 29.700 0.034 0.000 0.888 1567 E HN 0.280 nan 8.360 nan 0.000 0.510 1568 I N 2.338 122.959 120.570 0.085 0.000 2.683 1568 I HA -0.065 6.462 4.170 3.928 0.000 0.286 1568 I C 0.349 176.573 176.117 0.178 0.000 1.175 1568 I CA 0.536 61.917 61.300 0.135 0.000 1.429 1568 I CB 0.334 38.450 38.000 0.192 0.000 1.371 1568 I HN -0.128 nan 8.210 nan 0.000 0.569 1569 R N 5.573 126.144 120.500 0.118 0.000 2.294 1569 R HA 0.231 6.928 4.340 3.928 0.000 0.319 1569 R C -0.740 175.551 176.300 -0.015 0.000 0.984 1569 R CA -0.852 55.300 56.100 0.087 0.000 0.861 1569 R CB 0.948 31.263 30.300 0.025 0.000 1.104 1569 R HN 0.416 nan 8.270 nan 0.000 0.451 1570 Y N 3.726 123.909 120.300 -0.194 0.000 2.865 1570 Y HA -0.197 6.706 4.550 3.921 0.000 0.338 1570 Y C 1.188 176.846 175.900 -0.403 0.000 1.269 1570 Y CA 0.577 58.306 58.100 -0.618 0.000 1.585 1570 Y CB 0.624 38.856 38.460 -0.379 0.000 1.224 1570 Y HN 0.663 nan 8.280 nan 0.000 0.554 1571 Q N 5.234 124.454 119.800 -0.968 0.000 2.339 1571 Q HA 0.313 7.010 4.340 3.928 0.000 0.205 1571 Q C 1.072 176.590 176.000 -0.803 0.000 0.925 1571 Q CA 0.346 55.741 55.803 -0.681 0.000 0.898 1571 Q CB 0.061 28.526 28.738 -0.455 0.000 1.013 1571 Q HN 1.017 nan 8.270 nan 0.000 0.504 1572 G N 0.199 108.180 108.800 -1.365 0.000 2.752 1572 G HA2 0.133 6.450 3.960 3.928 0.000 0.234 1572 G HA3 0.133 6.450 3.960 3.928 0.000 0.234 1572 G C 0.118 174.840 174.900 -0.296 0.000 1.367 1572 G CA -0.143 44.466 45.100 -0.818 0.000 0.879 1572 G HN 1.203 nan 8.290 nan 0.000 0.563 1573 G N -1.737 107.016 108.800 -0.078 0.000 2.307 1573 G HA2 0.523 6.840 3.960 3.928 0.000 0.348 1573 G HA3 0.523 6.840 3.960 3.928 0.000 0.348 1573 G C 0.010 174.953 174.900 0.072 0.000 1.603 1573 G CA 0.337 45.518 45.100 0.135 0.000 0.961 1573 G HN 2.072 nan 8.290 nan 0.000 0.686 1574 N N -0.397 118.337 118.700 0.056 0.000 2.336 1574 N HA 0.123 7.220 4.740 3.928 0.000 0.189 1574 N C 0.678 176.218 175.510 0.050 0.000 1.113 1574 N CA 0.268 53.329 53.050 0.018 0.000 0.858 1574 N CB 0.405 38.870 38.487 -0.037 0.000 0.970 1574 N HN 0.652 nan 8.380 nan 0.000 0.471 1575 R N -1.332 119.229 120.500 0.102 0.000 2.836 1575 R HA 0.458 7.155 4.340 3.928 0.000 0.269 1575 R C -1.032 175.337 176.300 0.116 0.000 1.010 1575 R CA -0.655 55.511 56.100 0.110 0.000 0.930 1575 R CB 1.448 31.828 30.300 0.133 0.000 1.218 1575 R HN -0.091 nan 8.270 nan 0.000 0.473 1576 T N 1.781 116.416 114.554 0.136 0.000 3.332 1576 T HA 0.192 6.899 4.350 3.928 0.000 0.385 1576 T C -0.293 174.595 174.700 0.314 0.000 1.695 1576 T CA -0.552 61.667 62.100 0.199 0.000 1.397 1576 T CB -0.194 68.773 68.868 0.165 0.000 1.100 1576 T HN 0.239 nan 8.240 nan 0.000 0.669 1577 N N 2.056 120.961 118.700 0.342 0.000 3.178 1577 N HA 0.070 7.167 4.740 3.928 0.000 0.300 1577 N C 1.374 176.942 175.510 0.096 0.000 1.242 1577 N CA -0.031 53.150 53.050 0.218 0.000 1.192 1577 N CB 0.541 39.126 38.487 0.162 0.000 1.463 1577 N HN 0.407 nan 8.380 nan 0.000 0.539 1578 T N -0.794 113.805 114.554 0.074 0.000 2.759 1578 T HA -0.131 6.576 4.350 3.928 0.000 0.269 1578 T C 1.982 176.569 174.700 -0.189 0.000 1.042 1578 T CA 1.586 63.545 62.100 -0.236 0.000 1.140 1578 T CB -0.144 68.732 68.868 0.012 0.000 0.864 1578 T HN 0.509 nan 8.240 nan 0.000 0.455 1579 G N 1.305 110.076 108.800 -0.048 0.000 2.440 1579 G HA2 -0.164 6.153 3.960 3.928 0.000 0.218 1579 G HA3 -0.164 6.153 3.960 3.928 0.000 0.218 1579 G C 1.507 176.398 174.900 -0.015 0.000 1.154 1579 G CA 0.738 45.828 45.100 -0.017 0.000 0.767 1579 G HN 0.421 nan 8.290 nan 0.000 0.552 1580 L N 1.163 122.377 121.223 -0.015 0.000 2.056 1580 L HA 0.182 6.880 4.340 3.928 0.000 0.207 1580 L C 3.101 179.972 176.870 0.003 0.000 1.078 1580 L CA 2.041 56.892 54.840 0.017 0.000 0.749 1580 L CB -0.574 41.506 42.059 0.036 0.000 0.901 1580 L HN 0.231 nan 8.230 nan 0.000 0.433 1581 A N -0.527 122.209 122.820 -0.140 0.000 1.877 1581 A HA -0.177 6.500 4.320 3.928 0.000 0.216 1581 A C 2.240 179.813 177.584 -0.018 0.000 1.186 1581 A CA 1.993 53.929 52.037 -0.168 0.000 0.620 1581 A CB -0.912 17.732 19.000 -0.592 0.000 0.822 1581 A HN 0.481 nan 8.150 nan 0.000 0.443 1582 L N -1.161 120.035 121.223 -0.045 0.000 2.046 1582 L HA -0.203 6.494 4.340 3.928 0.000 0.208 1582 L C 2.871 179.798 176.870 0.096 0.000 1.077 1582 L CA 1.543 56.407 54.840 0.039 0.000 0.747 1582 L CB -0.520 41.549 42.059 0.016 0.000 0.896 1582 L HN 0.351 nan 8.230 nan 0.000 0.432 1583 R N -1.080 119.471 120.500 0.085 0.000 2.105 1583 R HA -0.226 6.471 4.340 3.928 0.000 0.239 1583 R C 2.307 178.697 176.300 0.149 0.000 1.135 1583 R CA 1.751 57.910 56.100 0.099 0.000 0.967 1583 R CB -0.496 29.856 30.300 0.087 0.000 0.861 1583 R HN 0.303 nan 8.270 nan 0.000 0.442 1584 Y N 1.475 121.831 120.300 0.092 0.000 2.181 1584 Y HA -0.207 6.696 4.550 3.923 0.000 0.288 1584 Y C 2.001 178.000 175.900 0.165 0.000 1.146 1584 Y CA 1.491 59.684 58.100 0.155 0.000 1.164 1584 Y CB -0.173 38.315 38.460 0.046 0.000 0.982 1584 Y HN -0.034 nan 8.280 nan 0.000 0.515 1585 L N -0.535 120.838 121.223 0.249 0.000 2.042 1585 L HA -0.256 6.441 4.340 3.928 0.000 0.210 1585 L C 2.692 179.716 176.870 0.257 0.000 1.076 1585 L CA 1.795 56.775 54.840 0.234 0.000 0.749 1585 L CB -0.875 41.394 42.059 0.350 0.000 0.893 1585 L HN 0.335 nan 8.230 nan 0.000 0.432 1586 S N -1.459 114.355 115.700 0.189 0.000 2.395 1586 S HA -0.107 6.720 4.470 3.928 0.000 0.225 1586 S C 1.410 176.016 174.600 0.009 0.000 1.027 1586 S CA 0.951 59.230 58.200 0.131 0.000 0.965 1586 S CB -0.235 63.012 63.200 0.078 0.000 0.812 1586 S HN 0.343 nan 8.310 nan 0.000 0.482 1587 D N 0.194 120.542 120.400 -0.087 0.000 2.348 1587 D HA 0.172 7.169 4.640 3.928 0.000 0.211 1587 D C 1.375 177.291 176.300 -0.640 0.000 0.998 1587 D CA 0.756 54.576 54.000 -0.300 0.000 0.873 1587 D CB 0.054 40.686 40.800 -0.280 0.000 0.925 1587 D HN 0.595 nan 8.370 nan 0.000 0.524 1588 H N -1.230 117.646 119.070 -0.324 0.000 1.985 1588 H HA 0.206 7.118 4.556 3.926 0.000 0.159 1588 H C 1.888 177.103 175.328 -0.188 0.000 1.010 1588 H CA 0.356 56.165 56.048 -0.398 0.000 1.075 1588 H CB 0.229 29.400 29.762 -0.986 0.000 0.963 1588 H HN -0.105 nan 8.280 nan 0.000 0.330 1589 S N 1.433 117.105 115.700 -0.047 0.000 2.359 1589 S HA -0.157 6.670 4.470 3.928 0.000 0.222 1589 S C 1.712 176.380 174.600 0.113 0.000 1.038 1589 S CA 1.686 59.915 58.200 0.049 0.000 1.051 1589 S CB -0.618 62.484 63.200 -0.163 0.000 0.944 1589 S HN 0.206 nan 8.310 nan 0.000 0.433 1590 F N 1.049 121.135 119.950 0.226 0.000 2.804 1590 F HA 0.262 7.142 4.527 3.921 0.000 0.303 1590 F C 1.357 177.166 175.800 0.015 0.000 1.154 1590 F CA 0.100 58.165 58.000 0.109 0.000 1.401 1590 F CB -0.268 38.777 39.000 0.076 0.000 1.106 1590 F HN 0.099 nan 8.300 nan 0.000 0.568 1591 L N -1.333 119.970 121.223 0.133 0.000 2.567 1591 L HA 0.007 6.704 4.340 3.928 0.000 0.225 1591 L C 1.933 178.831 176.870 0.047 0.000 1.119 1591 L CA -0.064 54.810 54.840 0.057 0.000 0.871 1591 L CB -0.236 41.822 42.059 -0.001 0.000 1.036 1591 L HN 0.026 nan 8.230 nan 0.000 0.459 1592 V N -0.866 119.089 119.914 0.069 0.000 2.307 1592 V HA -0.147 6.330 4.120 3.928 0.000 0.245 1592 V C 1.382 177.490 176.094 0.023 0.000 1.045 1592 V CA 0.920 63.261 62.300 0.068 0.000 1.024 1592 V CB -0.200 31.714 31.823 0.153 0.000 0.651 1592 V HN 0.287 nan 8.190 nan 0.000 0.449 1593 S N 1.133 116.812 115.700 -0.035 0.000 2.546 1593 S HA 0.178 7.005 4.470 3.928 0.000 0.290 1593 S C -0.027 174.557 174.600 -0.026 0.000 1.290 1593 S CA 0.107 58.273 58.200 -0.057 0.000 1.069 1593 S CB 0.228 63.354 63.200 -0.124 0.000 0.846 1593 S HN 0.389 nan 8.310 nan 0.000 0.495 1594 Q N 0.772 120.560 119.800 -0.020 0.000 2.544 1594 Q HA 0.644 7.341 4.340 3.928 0.000 0.291 1594 Q C 0.750 176.739 176.000 -0.018 0.000 1.068 1594 Q CA -0.151 55.644 55.803 -0.013 0.000 0.785 1594 Q CB 1.506 30.244 28.738 0.000 0.000 1.481 1594 Q HN 0.861 nan 8.270 nan 0.000 0.430 1595 G N 2.052 110.843 108.800 -0.015 0.000 2.574 1595 G HA2 -0.376 5.941 3.960 3.928 0.000 0.286 1595 G HA3 -0.376 5.941 3.960 3.928 0.000 0.286 1595 G C 0.559 175.444 174.900 -0.025 0.000 1.212 1595 G CA 0.842 45.932 45.100 -0.016 0.000 0.979 1595 G HN 0.790 nan 8.290 nan 0.000 0.557 1596 D N 0.382 120.767 120.400 -0.026 0.000 2.149 1596 D HA -0.122 6.875 4.640 3.928 0.000 0.198 1596 D C 2.144 178.415 176.300 -0.048 0.000 0.990 1596 D CA 1.768 55.748 54.000 -0.033 0.000 0.839 1596 D CB -0.506 40.277 40.800 -0.028 0.000 0.948 1596 D HN 0.614 nan 8.370 nan 0.000 0.460 1597 R N 0.526 120.991 120.500 -0.059 0.000 2.193 1597 R HA -0.094 6.603 4.340 3.928 0.000 0.229 1597 R C 2.159 178.405 176.300 -0.089 0.000 1.110 1597 R CA 0.970 57.014 56.100 -0.093 0.000 0.988 1597 R CB -0.140 30.084 30.300 -0.126 0.000 0.871 1597 R HN 0.301 nan 8.270 nan 0.000 0.458 1598 E N -0.087 120.075 120.200 -0.063 0.000 2.273 1598 E HA -0.207 6.500 4.350 3.928 0.000 0.198 1598 E C 1.213 177.778 176.600 -0.058 0.000 1.002 1598 E CA 1.001 57.369 56.400 -0.053 0.000 0.828 1598 E CB 0.263 29.941 29.700 -0.036 0.000 0.747 1598 E HN 0.273 nan 8.360 nan 0.000 0.491 1599 Q N -0.594 119.171 119.800 -0.059 0.000 2.392 1599 Q HA 0.182 6.879 4.340 3.928 0.000 0.203 1599 Q C 0.134 176.093 176.000 -0.069 0.000 0.917 1599 Q CA 0.341 56.109 55.803 -0.059 0.000 0.939 1599 Q CB 0.633 29.342 28.738 -0.048 0.000 1.063 1599 Q HN 0.181 nan 8.270 nan 0.000 0.516 1600 A N 2.755 125.528 122.820 -0.080 0.000 2.445 1600 A HA 0.356 7.033 4.320 3.928 0.000 0.242 1600 A C -2.154 175.375 177.584 -0.091 0.000 1.075 1600 A CA -0.961 51.025 52.037 -0.086 0.000 0.777 1600 A CB -0.256 18.680 19.000 -0.108 0.000 1.013 1600 A HN -0.039 nan 8.150 nan 0.000 0.493 1601 P HA 0.124 nan 4.420 nan 0.000 0.268 1601 P C -0.811 176.420 177.300 -0.114 0.000 1.205 1601 P CA -0.098 62.941 63.100 -0.101 0.000 0.771 1601 P CB 0.445 32.098 31.700 -0.078 0.000 0.858 1602 N N 2.398 120.975 118.700 -0.205 0.000 2.408 1602 N HA 0.430 7.527 4.740 3.928 0.000 0.280 1602 N C -1.033 174.292 175.510 -0.308 0.000 1.002 1602 N CA -0.327 52.525 53.050 -0.331 0.000 0.907 1602 N CB 1.248 39.234 38.487 -0.834 0.000 1.161 1602 N HN 0.243 nan 8.380 nan 0.000 0.488 1603 L N 2.401 123.558 121.223 -0.109 0.000 2.386 1603 L HA 0.581 7.278 4.340 3.928 0.000 0.271 1603 L C -1.254 175.582 176.870 -0.056 0.000 0.993 1603 L CA -0.780 53.973 54.840 -0.145 0.000 0.819 1603 L CB 2.020 44.000 42.059 -0.132 0.000 1.294 1603 L HN 0.204 nan 8.230 nan 0.000 0.414 1604 V N 4.939 124.727 119.914 -0.209 0.000 2.540 1604 V HA 0.427 6.904 4.120 3.928 0.000 0.302 1604 V C -1.246 174.630 176.094 -0.364 0.000 1.035 1604 V CA -0.515 61.719 62.300 -0.110 0.000 0.873 1604 V CB 1.605 33.459 31.823 0.051 0.000 0.992 1604 V HN 0.569 nan 8.190 nan 0.000 0.428 1605 Y N 4.992 125.285 120.300 -0.011 0.000 2.478 1605 Y HA 0.572 7.443 4.550 3.867 0.000 0.329 1605 Y C 0.482 176.489 175.900 0.178 0.000 0.967 1605 Y CA -0.821 57.336 58.100 0.095 0.000 1.255 1605 Y CB 1.370 39.928 38.460 0.165 0.000 1.103 1605 Y HN 0.669 nan 8.280 nan 0.000 0.497 1606 M N 2.341 122.089 119.600 0.247 0.000 2.069 1606 M HA 0.597 7.434 4.480 3.928 0.000 0.349 1606 M C -1.349 175.106 176.300 0.259 0.000 1.194 1606 M CA -0.610 54.839 55.300 0.250 0.000 1.081 1606 M CB 0.635 33.335 32.600 0.166 0.000 1.500 1606 M HN 0.167 nan 8.290 nan 0.000 0.438 1607 V N 3.199 123.293 119.914 0.300 0.000 2.406 1607 V HA 0.583 7.060 4.120 3.928 0.000 0.272 1607 V C 0.219 176.477 176.094 0.273 0.000 1.043 1607 V CA -0.005 62.427 62.300 0.220 0.000 0.915 1607 V CB 1.160 33.098 31.823 0.192 0.000 0.988 1607 V HN 0.975 nan 8.190 nan 0.000 0.466 1608 T N 2.835 117.520 114.554 0.217 0.000 2.923 1608 T HA 0.615 7.322 4.350 3.928 0.000 0.311 1608 T C 0.505 175.336 174.700 0.217 0.000 1.183 1608 T CA 0.246 62.501 62.100 0.258 0.000 1.020 1608 T CB 1.860 70.895 68.868 0.279 0.000 1.165 1608 T HN 0.721 nan 8.240 nan 0.000 0.482 1609 G N 2.584 111.555 108.800 0.285 0.000 3.377 1609 G HA2 0.324 6.641 3.960 3.928 0.000 0.257 1609 G HA3 0.324 6.641 3.960 3.928 0.000 0.257 1609 G C -0.083 174.922 174.900 0.174 0.000 1.038 1609 G CA -0.319 44.938 45.100 0.262 0.000 0.809 1609 G HN 0.657 nan 8.290 nan 0.000 0.526 1610 N N 0.213 119.004 118.700 0.152 0.000 2.396 1610 N HA 0.345 7.442 4.740 3.928 0.000 0.275 1610 N C -3.299 172.282 175.510 0.118 0.000 1.218 1610 N CA -1.060 52.061 53.050 0.119 0.000 0.812 1610 N CB 2.691 41.242 38.487 0.107 0.000 1.592 1610 N HN -0.223 nan 8.380 nan 0.000 0.480 1611 P HA 0.119 nan 4.420 nan 0.000 0.269 1611 P C -0.648 176.716 177.300 0.106 0.000 1.215 1611 P CA -0.182 62.972 63.100 0.090 0.000 0.780 1611 P CB 0.367 32.108 31.700 0.069 0.000 0.898 1612 A N 2.129 125.013 122.820 0.106 0.000 2.462 1612 A HA 0.159 6.836 4.320 3.928 0.000 0.243 1612 A C 1.382 179.024 177.584 0.096 0.000 1.076 1612 A CA 0.342 52.449 52.037 0.116 0.000 0.773 1612 A CB -0.393 18.663 19.000 0.093 0.000 1.010 1612 A HN 0.504 nan 8.150 nan 0.000 0.493 1613 S N 0.375 116.140 115.700 0.108 0.000 2.446 1613 S HA -0.017 6.810 4.470 3.928 0.000 0.225 1613 S C 0.646 175.290 174.600 0.073 0.000 1.016 1613 S CA 0.907 59.159 58.200 0.087 0.000 0.943 1613 S CB -0.232 63.027 63.200 0.098 0.000 0.786 1613 S HN 0.954 nan 8.310 nan 0.000 0.508 1614 D N 0.546 120.992 120.400 0.076 0.000 2.592 1614 D HA 0.290 7.287 4.640 3.928 0.000 0.259 1614 D C -0.442 175.887 176.300 0.049 0.000 1.144 1614 D CA -0.824 53.212 54.000 0.060 0.000 1.080 1614 D CB 0.266 41.104 40.800 0.063 0.000 1.225 1614 D HN -0.092 nan 8.370 nan 0.000 0.619 1615 E N -0.406 119.818 120.200 0.040 0.000 2.289 1615 E HA 0.313 7.020 4.350 3.928 0.000 0.278 1615 E C -0.366 176.253 176.600 0.030 0.000 1.032 1615 E CA -0.367 56.053 56.400 0.033 0.000 0.854 1615 E CB 1.190 30.907 29.700 0.027 0.000 1.046 1615 E HN 0.335 nan 8.360 nan 0.000 0.409 1616 I N 4.441 125.028 120.570 0.029 0.000 2.331 1616 I HA 0.150 6.677 4.170 3.928 0.000 0.292 1616 I C 0.185 176.316 176.117 0.023 0.000 0.998 1616 I CA -0.465 60.850 61.300 0.026 0.000 1.267 1616 I CB 0.702 38.720 38.000 0.030 0.000 1.386 1616 I HN 0.117 nan 8.210 nan 0.000 0.476 1617 K N 6.879 127.293 120.400 0.023 0.000 2.164 1617 K HA 0.498 7.175 4.320 3.928 0.000 0.258 1617 K C -0.342 176.273 176.600 0.025 0.000 0.951 1617 K CA -0.889 55.411 56.287 0.022 0.000 0.844 1617 K CB 1.863 34.375 32.500 0.021 0.000 1.099 1617 K HN 0.513 nan 8.250 nan 0.000 0.435 1618 R N 1.713 122.228 120.500 0.025 0.000 2.590 1618 R HA 0.174 6.871 4.340 3.928 0.000 0.274 1618 R C 0.348 176.664 176.300 0.027 0.000 1.061 1618 R CA -0.140 55.979 56.100 0.033 0.000 1.081 1618 R CB 0.345 30.669 30.300 0.040 0.000 0.984 1618 R HN 0.395 nan 8.270 nan 0.000 0.448 1619 L N 4.212 125.450 121.223 0.025 0.000 2.466 1619 L HA 0.270 6.967 4.340 3.928 0.000 0.257 1619 L C -1.695 175.174 176.870 -0.001 0.000 1.189 1619 L CA -1.982 52.866 54.840 0.014 0.000 0.813 1619 L CB 0.272 42.335 42.059 0.006 0.000 1.118 1619 L HN 0.375 nan 8.230 nan 0.000 0.471 1620 P HA -0.009 nan 4.420 nan 0.000 0.268 1620 P C 0.691 177.965 177.300 -0.045 0.000 1.208 1620 P CA -0.006 63.079 63.100 -0.025 0.000 0.777 1620 P CB 0.541 32.221 31.700 -0.034 0.000 0.875 1621 G N 1.965 110.746 108.800 -0.032 0.000 2.485 1621 G HA2 -0.256 6.061 3.960 3.928 0.000 0.221 1621 G HA3 -0.256 6.061 3.960 3.928 0.000 0.221 1621 G C 0.871 175.719 174.900 -0.086 0.000 1.115 1621 G CA 0.816 45.892 45.100 -0.040 0.000 0.751 1621 G HN 0.654 nan 8.290 nan 0.000 0.567 1622 D N -0.062 120.276 120.400 -0.102 0.000 2.363 1622 D HA 0.012 7.009 4.640 3.928 0.000 0.226 1622 D C 0.735 176.896 176.300 -0.233 0.000 1.020 1622 D CA -0.098 53.817 54.000 -0.141 0.000 0.892 1622 D CB -0.207 40.522 40.800 -0.118 0.000 0.900 1622 D HN 0.317 nan 8.370 nan 0.000 0.531 1623 I N 1.061 121.482 120.570 -0.248 0.000 2.382 1623 I HA 0.178 6.705 4.170 3.928 0.000 0.285 1623 I C -0.332 175.634 176.117 -0.251 0.000 1.007 1623 I CA -0.728 60.347 61.300 -0.374 0.000 1.142 1623 I CB 1.353 39.103 38.000 -0.417 0.000 1.289 1623 I HN -0.305 nan 8.210 nan 0.000 0.453 1624 Q N 5.349 124.994 119.800 -0.259 0.000 2.296 1624 Q HA 0.469 7.166 4.340 3.928 0.000 0.257 1624 Q C -0.869 175.006 176.000 -0.208 0.000 0.942 1624 Q CA -0.497 55.183 55.803 -0.204 0.000 0.939 1624 Q CB 2.291 30.910 28.738 -0.198 0.000 1.198 1624 Q HN 0.426 nan 8.270 nan 0.000 0.429 1625 V N 3.444 123.265 119.914 -0.156 0.000 2.398 1625 V HA 0.310 6.787 4.120 3.928 0.000 0.286 1625 V C -0.310 175.699 176.094 -0.141 0.000 1.026 1625 V CA -0.765 61.453 62.300 -0.137 0.000 0.868 1625 V CB 1.771 33.564 31.823 -0.050 0.000 0.982 1625 V HN 0.504 nan 8.190 nan 0.000 0.443 1626 V N 7.601 127.389 119.914 -0.210 0.000 2.284 1626 V HA 0.324 6.801 4.120 3.928 0.000 0.274 1626 V C -2.440 173.681 176.094 0.046 0.000 1.023 1626 V CA -1.888 60.352 62.300 -0.100 0.000 0.808 1626 V CB 1.493 33.230 31.823 -0.143 0.000 1.035 1626 V HN 0.739 nan 8.190 nan 0.000 0.445 1627 P HA 0.301 nan 4.420 nan 0.000 0.271 1627 P C -0.441 176.925 177.300 0.109 0.000 1.220 1627 P CA 0.101 63.260 63.100 0.098 0.000 0.768 1627 P CB 0.623 32.368 31.700 0.076 0.000 0.848 1628 I N 2.832 123.469 120.570 0.111 0.000 2.388 1628 I HA 0.324 6.851 4.170 3.928 0.000 0.281 1628 I C 0.903 177.008 176.117 -0.020 0.000 1.046 1628 I CA -0.379 60.939 61.300 0.029 0.000 1.187 1628 I CB 1.173 39.156 38.000 -0.029 0.000 1.351 1628 I HN 0.327 nan 8.210 nan 0.000 0.472 1629 G N 5.997 114.781 108.800 -0.027 0.000 2.338 1629 G HA2 0.489 6.806 3.960 3.928 0.000 0.295 1629 G HA3 0.489 6.806 3.960 3.928 0.000 0.295 1629 G C -0.427 174.393 174.900 -0.133 0.000 1.132 1629 G CA -0.183 44.895 45.100 -0.038 0.000 0.922 1629 G HN 0.331 nan 8.290 nan 0.000 0.427 1630 V N 2.735 122.520 119.914 -0.216 0.000 2.417 1630 V HA 0.872 7.349 4.120 3.928 0.000 0.291 1630 V C 0.857 176.772 176.094 -0.299 0.000 1.024 1630 V CA 0.539 62.567 62.300 -0.453 0.000 0.861 1630 V CB 0.436 31.587 31.823 -1.121 0.000 0.985 1630 V HN 1.614 nan 8.190 nan 0.000 0.436 1631 G N 6.811 115.484 108.800 -0.210 0.000 2.796 1631 G HA2 -0.088 6.229 3.960 3.928 0.000 0.571 1631 G HA3 -0.088 6.229 3.960 3.928 0.000 0.571 1631 G C -2.007 172.881 174.900 -0.020 0.000 1.370 1631 G CA -0.193 44.866 45.100 -0.070 0.000 0.856 1631 G HN 0.584 nan 8.290 nan 0.000 0.538 1632 P HA 0.100 nan 4.420 nan 0.000 0.241 1632 P C 1.024 178.341 177.300 0.028 0.000 1.191 1632 P CA 0.766 63.875 63.100 0.015 0.000 0.771 1632 P CB 0.101 31.812 31.700 0.019 0.000 0.929 1633 N N -0.234 118.493 118.700 0.045 0.000 2.280 1633 N HA 0.125 7.222 4.740 3.928 0.000 0.192 1633 N C 0.573 176.119 175.510 0.059 0.000 1.109 1633 N CA -0.033 53.050 53.050 0.054 0.000 0.855 1633 N CB 0.025 38.553 38.487 0.068 0.000 0.974 1633 N HN 0.060 nan 8.380 nan 0.000 0.482 1634 A N 1.200 124.050 122.820 0.050 0.000 2.511 1634 A HA 0.051 6.728 4.320 3.928 0.000 0.242 1634 A C 0.589 178.201 177.584 0.046 0.000 1.069 1634 A CA -0.183 51.886 52.037 0.052 0.000 0.763 1634 A CB 0.033 19.050 19.000 0.029 0.000 1.001 1634 A HN 0.111 nan 8.150 nan 0.000 0.498 1635 N N 3.205 121.939 118.700 0.056 0.000 2.482 1635 N HA 0.125 7.222 4.740 3.928 0.000 0.242 1635 N C 1.055 176.592 175.510 0.045 0.000 1.100 1635 N CA -0.109 52.970 53.050 0.048 0.000 0.946 1635 N CB 0.795 39.314 38.487 0.054 0.000 1.227 1635 N HN 0.304 nan 8.380 nan 0.000 0.508 1636 V N 3.979 123.915 119.914 0.036 0.000 2.287 1636 V HA -0.278 6.199 4.120 3.928 0.000 0.248 1636 V C 2.295 178.412 176.094 0.039 0.000 1.053 1636 V CA 1.785 64.106 62.300 0.035 0.000 1.027 1636 V CB -0.416 31.424 31.823 0.028 0.000 0.646 1636 V HN 0.672 nan 8.190 nan 0.000 0.447 1637 Q N -0.548 119.272 119.800 0.034 0.000 2.084 1637 Q HA -0.276 6.421 4.340 3.928 0.000 0.202 1637 Q C 2.365 178.387 176.000 0.037 0.000 0.978 1637 Q CA 1.939 57.761 55.803 0.031 0.000 0.844 1637 Q CB -0.170 28.581 28.738 0.022 0.000 0.898 1637 Q HN 0.709 nan 8.270 nan 0.000 0.426 1638 E N 0.532 120.756 120.200 0.041 0.000 2.077 1638 E HA -0.166 6.541 4.350 3.928 0.000 0.193 1638 E C 1.986 178.619 176.600 0.055 0.000 0.989 1638 E CA 0.677 57.105 56.400 0.046 0.000 0.800 1638 E CB 0.048 29.779 29.700 0.051 0.000 0.746 1638 E HN 0.284 nan 8.360 nan 0.000 0.452 1639 L N 0.530 121.789 121.223 0.059 0.000 2.046 1639 L HA -0.176 6.521 4.340 3.928 0.000 0.208 1639 L C 2.348 179.262 176.870 0.073 0.000 1.077 1639 L CA 1.224 56.103 54.840 0.066 0.000 0.747 1639 L CB -0.381 41.715 42.059 0.061 0.000 0.896 1639 L HN 0.162 nan 8.230 nan 0.000 0.432 1640 E N -0.119 120.125 120.200 0.073 0.000 2.110 1640 E HA -0.255 6.452 4.350 3.928 0.000 0.193 1640 E C 2.259 178.934 176.600 0.125 0.000 0.988 1640 E CA 0.971 57.431 56.400 0.099 0.000 0.804 1640 E CB -0.053 29.698 29.700 0.085 0.000 0.745 1640 E HN 0.323 nan 8.360 nan 0.000 0.458 1641 R N 0.939 121.490 120.500 0.084 0.000 2.073 1641 R HA -0.132 6.565 4.340 3.928 0.000 0.234 1641 R C 2.255 178.615 176.300 0.100 0.000 1.134 1641 R CA 1.284 57.428 56.100 0.072 0.000 0.952 1641 R CB -0.186 30.134 30.300 0.034 0.000 0.850 1641 R HN 0.112 nan 8.270 nan 0.000 0.433 1642 I N -0.023 120.596 120.570 0.083 0.000 2.226 1642 I HA -0.151 6.376 4.170 3.928 0.000 0.245 1642 I C 2.440 178.609 176.117 0.086 0.000 1.100 1642 I CA 1.523 62.867 61.300 0.075 0.000 1.374 1642 I CB -0.503 37.532 38.000 0.058 0.000 1.057 1642 I HN 0.406 nan 8.210 nan 0.000 0.413 1643 G N -0.140 108.717 108.800 0.095 0.000 2.430 1643 G HA2 -0.230 6.087 3.960 3.928 0.000 0.216 1643 G HA3 -0.230 6.087 3.960 3.928 0.000 0.216 1643 G C 0.418 175.366 174.900 0.081 0.000 1.146 1643 G CA -0.411 44.728 45.100 0.066 0.000 0.793 1643 G HN 0.342 nan 8.290 nan 0.000 0.537 1644 W N 3.085 124.377 121.300 -0.014 0.000 2.409 1644 W HA 0.159 7.176 4.660 3.929 0.000 0.338 1644 W C -1.018 175.485 176.519 -0.026 0.000 1.273 1644 W CA -1.102 56.233 57.345 -0.016 0.000 1.299 1644 W CB 0.939 30.392 29.460 -0.011 0.000 1.192 1644 W HN 0.016 nan 8.180 nan 0.000 0.565 1645 P HA -0.055 nan 4.420 nan 0.000 0.249 1645 P C -0.539 176.423 177.300 -0.563 0.000 1.229 1645 P CA 0.564 62.797 63.100 -1.445 0.000 0.788 1645 P CB 0.071 30.920 31.700 -1.418 0.000 1.072 1646 N N 1.196 119.722 118.700 -0.290 0.000 2.488 1646 N HA 0.265 7.362 4.740 3.928 0.000 0.274 1646 N C 0.231 175.712 175.510 -0.049 0.000 1.111 1646 N CA -0.083 52.881 53.050 -0.144 0.000 0.974 1646 N CB 1.185 39.605 38.487 -0.111 0.000 1.089 1646 N HN 0.038 nan 8.380 nan 0.000 0.465 1647 A N 3.724 126.530 122.820 -0.022 0.000 2.440 1647 A HA 0.376 7.053 4.320 3.928 0.000 0.251 1647 A C -2.013 175.591 177.584 0.034 0.000 1.089 1647 A CA -0.978 51.074 52.037 0.024 0.000 0.779 1647 A CB -0.171 18.843 19.000 0.023 0.000 1.022 1647 A HN 0.416 nan 8.150 nan 0.000 0.492 1648 P HA 0.264 nan 4.420 nan 0.000 0.272 1648 P C -0.713 176.613 177.300 0.044 0.000 1.223 1648 P CA 0.018 63.148 63.100 0.050 0.000 0.784 1648 P CB 0.426 32.155 31.700 0.048 0.000 0.923 1649 I N 2.471 123.072 120.570 0.050 0.000 2.304 1649 I HA 0.211 6.738 4.170 3.928 0.000 0.291 1649 I C -0.003 176.108 176.117 -0.009 0.000 1.018 1649 I CA -0.332 60.986 61.300 0.030 0.000 1.260 1649 I CB 0.189 38.219 38.000 0.051 0.000 1.390 1649 I HN 0.044 nan 8.210 nan 0.000 0.475 1650 L N 7.334 128.546 121.223 -0.018 0.000 2.265 1650 L HA 0.492 7.189 4.340 3.928 0.000 0.289 1650 L C -0.359 176.470 176.870 -0.068 0.000 1.033 1650 L CA -0.513 54.302 54.840 -0.042 0.000 0.814 1650 L CB 0.958 43.004 42.059 -0.022 0.000 1.203 1650 L HN 0.419 nan 8.230 nan 0.000 0.423 1651 I N 2.907 123.405 120.570 -0.120 0.000 2.412 1651 I HA 0.112 6.639 4.170 3.928 0.000 0.296 1651 I C 1.106 177.133 176.117 -0.151 0.000 0.987 1651 I CA -0.142 61.070 61.300 -0.146 0.000 1.180 1651 I CB 1.676 39.542 38.000 -0.223 0.000 1.340 1651 I HN 0.792 nan 8.210 nan 0.000 0.455 1652 Q N 3.795 123.530 119.800 -0.108 0.000 2.047 1652 Q HA -0.223 6.474 4.340 3.928 0.000 0.211 1652 Q C -0.556 175.383 176.000 -0.101 0.000 1.005 1652 Q CA 2.283 58.037 55.803 -0.081 0.000 0.866 1652 Q CB 0.365 29.071 28.738 -0.053 0.000 0.938 1652 Q HN 0.884 nan 8.270 nan 0.000 0.414 1653 D N -4.498 115.819 120.400 -0.138 0.000 2.725 1653 D HA 0.074 7.071 4.640 3.928 0.000 0.292 1653 D C -0.293 175.895 176.300 -0.186 0.000 1.288 1653 D CA -0.608 53.312 54.000 -0.132 0.000 0.784 1653 D CB -0.565 40.231 40.800 -0.007 0.000 1.308 1653 D HN -0.010 nan 8.370 nan 0.000 0.429 1654 F N -0.006 119.923 119.950 -0.036 0.000 2.186 1654 F HA 0.024 6.899 4.527 3.913 0.000 0.299 1654 F C 2.418 178.195 175.800 -0.037 0.000 1.090 1654 F CA 1.378 59.350 58.000 -0.046 0.000 1.307 1654 F CB -0.048 38.930 39.000 -0.036 0.000 1.019 1654 F HN 0.572 nan 8.300 nan 0.000 0.489 1655 E N 0.182 120.461 120.200 0.132 0.000 2.118 1655 E HA -0.245 6.462 4.350 3.928 0.000 0.195 1655 E C 1.991 178.611 176.600 0.034 0.000 0.992 1655 E CA 1.931 58.373 56.400 0.068 0.000 0.804 1655 E CB -0.076 29.652 29.700 0.047 0.000 0.741 1655 E HN 0.443 nan 8.360 nan 0.000 0.458 1656 T N -1.301 113.256 114.554 0.004 0.000 3.057 1656 T HA -0.016 6.691 4.350 3.928 0.000 0.254 1656 T C 1.793 176.480 174.700 -0.023 0.000 1.094 1656 T CA 0.320 62.413 62.100 -0.012 0.000 1.088 1656 T CB -0.057 68.795 68.868 -0.027 0.000 0.934 1656 T HN 0.116 nan 8.240 nan 0.000 0.497 1657 L N 2.649 123.840 121.223 -0.054 0.000 2.043 1657 L HA 0.066 6.763 4.340 3.928 0.000 0.212 1657 L C -1.045 175.851 176.870 0.044 0.000 1.075 1657 L CA 1.949 56.730 54.840 -0.099 0.000 0.752 1657 L CB -1.073 40.860 42.059 -0.210 0.000 0.891 1657 L HN 0.169 nan 8.230 nan 0.000 0.432 1658 P HA -0.033 nan 4.420 nan 0.000 0.237 1658 P C 1.082 178.435 177.300 0.088 0.000 1.178 1658 P CA 0.634 63.822 63.100 0.146 0.000 0.766 1658 P CB 0.024 31.777 31.700 0.090 0.000 0.876 1659 R N 0.213 120.746 120.500 0.056 0.000 2.055 1659 R HA 0.028 6.725 4.340 3.928 0.000 0.226 1659 R C 1.635 177.955 176.300 0.034 0.000 1.135 1659 R CA 1.437 57.556 56.100 0.032 0.000 0.959 1659 R CB -0.718 29.591 30.300 0.016 0.000 0.854 1659 R HN 0.342 nan 8.270 nan 0.000 0.431 1660 E N -0.717 119.507 120.200 0.040 0.000 2.441 1660 E HA 0.240 6.947 4.350 3.928 0.000 0.212 1660 E C 1.668 178.306 176.600 0.063 0.000 0.840 1660 E CA 0.386 56.808 56.400 0.037 0.000 1.143 1660 E CB 0.253 29.965 29.700 0.019 0.000 1.153 1660 E HN 0.177 nan 8.360 nan 0.000 0.539 1661 A N 2.431 125.307 122.820 0.093 0.000 1.978 1661 A HA -0.106 6.571 4.320 3.928 0.000 0.220 1661 A C -0.481 177.271 177.584 0.281 0.000 1.170 1661 A CA 1.305 53.433 52.037 0.153 0.000 0.636 1661 A CB -1.333 17.700 19.000 0.055 0.000 0.810 1661 A HN 0.099 nan 8.150 nan 0.000 0.448 1662 P HA -0.138 nan 4.420 nan 0.000 0.216 1662 P C 0.373 177.670 177.300 -0.006 0.000 1.150 1662 P CA 1.692 64.800 63.100 0.014 0.000 0.837 1662 P CB -0.174 31.477 31.700 -0.081 0.000 0.786 1663 D N -1.145 119.267 120.400 0.020 0.000 2.144 1663 D HA -0.090 6.907 4.640 3.928 0.000 0.200 1663 D C 1.884 178.198 176.300 0.025 0.000 0.978 1663 D CA 0.781 54.788 54.000 0.012 0.000 0.833 1663 D CB -0.576 40.232 40.800 0.013 0.000 0.961 1663 D HN 0.097 nan 8.370 nan 0.000 0.470 1664 L N 0.172 121.422 121.223 0.044 0.000 2.042 1664 L HA -0.158 6.539 4.340 3.928 0.000 0.210 1664 L C 2.324 179.229 176.870 0.058 0.000 1.076 1664 L CA 0.654 55.526 54.840 0.054 0.000 0.749 1664 L CB -0.521 41.576 42.059 0.063 0.000 0.893 1664 L HN 0.042 nan 8.230 nan 0.000 0.432 1665 V N 0.142 120.070 119.914 0.023 0.000 2.307 1665 V HA -0.260 6.217 4.120 3.928 0.000 0.245 1665 V C 2.402 178.478 176.094 -0.029 0.000 1.045 1665 V CA 1.620 63.856 62.300 -0.107 0.000 1.024 1665 V CB -0.321 31.296 31.823 -0.345 0.000 0.651 1665 V HN 0.324 nan 8.190 nan 0.000 0.449 1666 L N -0.635 120.575 121.223 -0.022 0.000 2.131 1666 L HA -0.235 6.462 4.340 3.928 0.000 0.210 1666 L C 2.607 179.499 176.870 0.038 0.000 1.092 1666 L CA 1.495 56.342 54.840 0.011 0.000 0.759 1666 L CB -0.540 41.514 42.059 -0.007 0.000 0.903 1666 L HN 0.367 nan 8.230 nan 0.000 0.435 1667 Q N -0.905 118.918 119.800 0.038 0.000 2.167 1667 Q HA -0.178 6.519 4.340 3.928 0.000 0.202 1667 Q C 2.316 178.351 176.000 0.058 0.000 0.970 1667 Q CA 1.007 56.835 55.803 0.041 0.000 0.855 1667 Q CB 0.002 28.761 28.738 0.035 0.000 0.911 1667 Q HN 0.189 nan 8.270 nan 0.000 0.438 1668 R N 0.235 120.792 120.500 0.094 0.000 2.100 1668 R HA -0.051 6.646 4.340 3.928 0.000 0.220 1668 R C 2.285 178.656 176.300 0.119 0.000 1.091 1668 R CA 1.293 57.462 56.100 0.116 0.000 0.986 1668 R CB -0.826 29.589 30.300 0.191 0.000 0.888 1668 R HN 0.523 nan 8.270 nan 0.000 0.444 1669 C N -2.102 117.294 119.300 0.160 0.000 2.522 1669 C HA 0.187 7.004 4.460 3.928 0.000 0.280 1669 C C 1.753 176.791 174.990 0.080 0.000 1.303 1669 C CA 0.103 59.206 59.018 0.141 0.000 1.709 1669 C CB -0.667 27.198 27.740 0.208 0.000 2.071 1669 C HN 0.425 nan 8.230 nan 0.000 0.492 1670 C N 1.616 120.956 119.300 0.068 0.000 3.101 1670 C HA 0.468 7.285 4.460 3.928 0.000 0.253 1670 C C 0.661 175.671 174.990 0.032 0.000 1.754 1670 C CA -0.274 58.773 59.018 0.049 0.000 1.756 1670 C CB -1.913 25.859 27.740 0.054 0.000 3.227 1670 C HN 0.673 nan 8.230 nan 0.000 0.483 1671 S N 1.649 117.367 115.700 0.029 0.000 2.508 1671 S HA 0.853 7.680 4.470 3.928 0.000 0.284 1671 S C -1.277 173.332 174.600 0.014 0.000 1.192 1671 S CA 0.268 58.480 58.200 0.020 0.000 1.070 1671 S CB 0.959 64.171 63.200 0.020 0.000 1.004 1671 S HN 0.730 nan 8.310 nan 0.000 0.493 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