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 1uzj_1_A DATA FIRST_RESID 1486 DATA SEQUENCE TDVNEcLDPT TcISGNcVNT PGSYIcDcPP DFELNPTRVG cVDTRSGNcY DATA SEQUENCE LDIRPRGDNG DTAcSNEIGV GVSKAScccS LGKAWGTPcE McPAVNTSEY DATA SEQUENCE KILcPGGEGF RPNPITVILE DIDEcQELPG LcQGGKcINT FGSFQcRcPT DATA SEQUENCE GYYLNEDTRV cD 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 1486 T HA 0.000 nan 4.350 nan 0.000 0.228 1486 T C 0.000 174.707 174.700 0.011 0.000 1.109 1486 T CA 0.000 62.105 62.100 0.008 0.000 1.349 1486 T CB 0.000 68.872 68.868 0.007 0.000 0.612 1487 D N 2.249 122.657 120.400 0.013 0.000 2.934 1487 D HA 0.615 5.254 4.640 -0.001 0.000 0.230 1487 D C -0.725 175.587 176.300 0.020 0.000 1.204 1487 D CA -0.386 53.625 54.000 0.019 0.000 0.873 1487 D CB 1.930 42.743 40.800 0.021 0.000 1.645 1487 D HN 0.443 nan 8.370 nan 0.000 0.502 1488 V N 3.208 123.138 119.914 0.026 0.000 2.686 1488 V HA 0.342 4.461 4.120 -0.001 0.000 0.295 1488 V C 0.399 176.510 176.094 0.029 0.000 1.057 1488 V CA -0.771 61.542 62.300 0.023 0.000 1.012 1488 V CB 1.403 33.242 31.823 0.026 0.000 1.006 1488 V HN 0.605 nan 8.190 nan 0.000 0.477 1489 N N 2.391 121.099 118.700 0.013 0.000 2.678 1489 N HA 0.165 4.904 4.740 -0.001 0.000 0.231 1489 N C 0.796 176.294 175.510 -0.021 0.000 1.038 1489 N CA -0.298 52.758 53.050 0.008 0.000 0.932 1489 N CB 0.982 39.468 38.487 -0.001 0.000 1.176 1489 N HN 0.596 nan 8.380 nan 0.000 0.511 1490 E N 0.857 121.043 120.200 -0.023 0.000 2.331 1490 E HA -0.123 4.226 4.350 -0.001 0.000 0.199 1490 E C 1.352 177.823 176.600 -0.215 0.000 1.008 1490 E CA 1.005 57.325 56.400 -0.134 0.000 0.843 1490 E CB -0.113 29.446 29.700 -0.236 0.000 0.761 1490 E HN 0.625 nan 8.360 nan 0.000 0.507 1491 c N 0.106 118.615 118.600 -0.152 0.000 2.432 1491 c HA -0.021 4.548 4.570 -0.001 0.000 0.280 1491 c C 2.199 176.230 174.090 -0.098 0.000 1.353 1491 c CA 0.167 56.413 56.329 -0.139 0.000 1.766 1491 c CB -0.953 41.513 42.510 -0.074 0.000 1.924 1491 c HN 0.429 nan 8.230 nan 0.000 0.509 1492 L N 0.731 121.911 121.223 -0.072 0.000 2.450 1492 L HA -0.045 4.294 4.340 -0.001 0.000 0.224 1492 L C 0.781 177.615 176.870 -0.060 0.000 1.149 1492 L CA 0.811 55.619 54.840 -0.053 0.000 0.816 1492 L CB -0.617 41.420 42.059 -0.036 0.000 0.932 1492 L HN 0.376 nan 8.230 nan 0.000 0.449 1493 D N 0.417 120.767 120.400 -0.083 0.000 2.347 1493 D HA 0.130 4.770 4.640 -0.001 0.000 0.235 1493 D C -1.673 174.574 176.300 -0.089 0.000 1.149 1493 D CA -2.390 51.563 54.000 -0.079 0.000 0.850 1493 D CB 1.708 42.455 40.800 -0.089 0.000 1.061 1493 D HN -0.164 nan 8.370 nan 0.000 0.487 1494 P HA -0.157 nan 4.420 nan 0.000 0.217 1494 P C 1.150 178.410 177.300 -0.067 0.000 1.148 1494 P CA 1.562 64.625 63.100 -0.060 0.000 0.834 1494 P CB 0.009 31.683 31.700 -0.043 0.000 0.783 1495 T N -6.000 108.513 114.554 -0.068 0.000 3.118 1495 T HA 0.022 4.372 4.350 -0.001 0.000 0.260 1495 T C 0.804 175.451 174.700 -0.089 0.000 1.139 1495 T CA 0.270 62.332 62.100 -0.064 0.000 1.085 1495 T CB -1.307 67.531 68.868 -0.050 0.000 0.934 1495 T HN -0.045 nan 8.240 nan 0.000 0.518 1496 T N 2.420 116.890 114.554 -0.140 0.000 2.888 1496 T HA 0.279 4.628 4.350 -0.001 0.000 0.301 1496 T C 0.310 174.915 174.700 -0.159 0.000 1.001 1496 T CA 0.024 61.985 62.100 -0.231 0.000 1.147 1496 T CB -0.465 68.156 68.868 -0.411 0.000 0.931 1496 T HN 0.668 nan 8.240 nan 0.000 0.541 1497 c N 3.965 122.509 118.600 -0.094 0.000 3.106 1497 c HA -0.145 4.424 4.570 -0.001 0.000 0.292 1497 c C 0.733 174.814 174.090 -0.014 0.000 1.009 1497 c CA -0.963 55.368 56.329 0.004 0.000 2.579 1497 c CB -2.392 40.127 42.510 0.014 0.000 1.535 1497 c HN 0.797 nan 8.230 nan 0.000 0.470 1498 I N 3.218 123.790 120.570 0.003 0.000 2.668 1498 I HA 0.099 4.269 4.170 -0.001 0.000 0.285 1498 I C 1.432 177.539 176.117 -0.017 0.000 1.168 1498 I CA 1.223 62.518 61.300 -0.008 0.000 1.424 1498 I CB 0.616 38.622 38.000 0.010 0.000 1.377 1498 I HN 0.861 nan 8.210 nan 0.000 0.560 1499 S N 3.033 118.700 115.700 -0.055 0.000 3.380 1499 S HA -0.164 4.305 4.470 -0.001 0.000 0.300 1499 S C 0.248 174.744 174.600 -0.173 0.000 1.255 1499 S CA 0.857 58.980 58.200 -0.128 0.000 0.963 1499 S CB -1.452 61.694 63.200 -0.089 0.000 1.106 1499 S HN 1.067 nan 8.310 nan 0.000 0.629 1500 G N 0.202 108.944 108.800 -0.097 0.000 2.798 1500 G HA2 0.629 4.588 3.960 -0.001 0.000 0.286 1500 G HA3 0.629 4.588 3.960 -0.001 0.000 0.286 1500 G C -1.416 173.451 174.900 -0.055 0.000 1.389 1500 G CA -0.729 44.324 45.100 -0.078 0.000 0.894 1500 G HN 0.154 nan 8.290 nan 0.000 0.488 1501 N N -0.177 118.502 118.700 -0.034 0.000 2.444 1501 N HA 0.250 4.990 4.740 -0.001 0.000 0.262 1501 N C -0.867 174.647 175.510 0.007 0.000 0.974 1501 N CA -0.197 52.839 53.050 -0.023 0.000 0.933 1501 N CB 1.900 40.372 38.487 -0.025 0.000 1.137 1501 N HN 0.483 nan 8.380 nan 0.000 0.498 1502 c N 3.377 121.976 118.600 -0.001 0.000 2.585 1502 c HA 0.427 4.997 4.570 -0.001 0.000 0.406 1502 c C 0.148 174.260 174.090 0.035 0.000 1.312 1502 c CA -0.126 56.218 56.329 0.025 0.000 1.924 1502 c CB -0.767 41.709 42.510 -0.057 0.000 2.578 1502 c HN 0.426 nan 8.230 nan 0.000 0.580 1503 V N 7.012 126.974 119.914 0.081 0.000 2.443 1503 V HA 0.300 4.419 4.120 -0.001 0.000 0.293 1503 V C -0.077 176.078 176.094 0.101 0.000 1.021 1503 V CA -0.518 61.821 62.300 0.064 0.000 0.848 1503 V CB 1.541 33.394 31.823 0.050 0.000 0.998 1503 V HN 0.912 nan 8.190 nan 0.000 0.424 1504 N N 3.542 122.288 118.700 0.077 0.000 2.497 1504 N HA 0.450 5.190 4.740 -0.001 0.000 0.271 1504 N C 0.015 175.569 175.510 0.074 0.000 1.142 1504 N CA 0.169 53.277 53.050 0.097 0.000 0.965 1504 N CB 1.161 39.682 38.487 0.058 0.000 1.077 1504 N HN 0.901 nan 8.380 nan 0.000 0.462 1505 T N 0.329 114.930 114.554 0.079 0.000 2.926 1505 T HA 0.589 4.939 4.350 -0.001 0.000 0.289 1505 T C -2.837 171.885 174.700 0.037 0.000 1.054 1505 T CA -2.282 59.843 62.100 0.042 0.000 1.015 1505 T CB 1.542 70.422 68.868 0.021 0.000 1.167 1505 T HN 0.226 nan 8.240 nan 0.000 0.526 1506 P HA 0.396 nan 4.420 nan 0.000 0.275 1506 P C 0.968 178.277 177.300 0.014 0.000 1.276 1506 P CA 0.993 64.103 63.100 0.018 0.000 0.782 1506 P CB 0.405 32.112 31.700 0.011 0.000 0.851 1507 G N 2.803 111.616 108.800 0.022 0.000 2.784 1507 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.204 1507 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.204 1507 G C 0.534 175.448 174.900 0.024 0.000 1.300 1507 G CA 0.452 45.560 45.100 0.015 0.000 0.863 1507 G HN 0.628 nan 8.290 nan 0.000 0.541 1508 S N -0.653 115.056 115.700 0.015 0.000 4.344 1508 S HA 0.836 5.306 4.470 -0.001 0.000 0.236 1508 S C -0.419 174.241 174.600 0.100 0.000 1.105 1508 S CA 0.404 58.613 58.200 0.015 0.000 1.634 1508 S CB 1.247 64.351 63.200 -0.159 0.000 1.220 1508 S HN 2.133 nan 8.310 nan 0.000 0.740 1509 Y N -1.007 119.292 120.300 -0.001 0.000 2.677 1509 Y HA 0.809 5.358 4.550 -0.001 0.000 0.334 1509 Y C -1.752 174.148 175.900 -0.001 0.000 1.196 1509 Y CA -1.517 56.582 58.100 -0.002 0.000 1.059 1509 Y CB 0.477 38.935 38.460 -0.003 0.000 1.315 1509 Y HN 0.635 nan 8.280 nan 0.000 0.455 1510 I N 1.715 122.370 120.570 0.142 0.000 2.562 1510 I HA 0.557 4.726 4.170 -0.001 0.000 0.301 1510 I C -0.908 175.316 176.117 0.179 0.000 1.003 1510 I CA -0.831 60.515 61.300 0.076 0.000 1.127 1510 I CB 1.834 39.859 38.000 0.042 0.000 1.304 1510 I HN 0.730 nan 8.210 nan 0.000 0.446 1511 c N 3.051 121.727 118.600 0.128 0.000 2.322 1511 c HA 0.324 4.893 4.570 -0.001 0.000 0.324 1511 c C -0.069 174.057 174.090 0.059 0.000 1.284 1511 c CA -0.433 55.965 56.329 0.115 0.000 1.606 1511 c CB 0.665 43.246 42.510 0.119 0.000 2.251 1511 c HN 0.613 nan 8.230 nan 0.000 0.502 1512 D N 2.195 122.617 120.400 0.038 0.000 2.485 1512 D HA 0.316 4.956 4.640 -0.001 0.000 0.229 1512 D C 0.047 176.351 176.300 0.006 0.000 1.101 1512 D CA -0.196 53.817 54.000 0.022 0.000 0.906 1512 D CB 0.293 41.102 40.800 0.015 0.000 1.019 1512 D HN 0.594 nan 8.370 nan 0.000 0.516 1513 c N 4.357 122.968 118.600 0.020 0.000 2.665 1513 c HA 0.256 4.825 4.570 -0.001 0.000 0.416 1513 c C -1.700 172.390 174.090 -0.000 0.000 1.305 1513 c CA -0.937 55.400 56.329 0.014 0.000 1.903 1513 c CB -0.234 42.325 42.510 0.081 0.000 2.704 1513 c HN 0.565 nan 8.230 nan 0.000 0.629 1514 P HA 0.349 nan 4.420 nan 0.000 0.279 1514 P C -2.618 174.740 177.300 0.097 0.000 1.252 1514 P CA -1.444 61.617 63.100 -0.065 0.000 0.811 1514 P CB -0.170 31.367 31.700 -0.271 0.000 1.035 1515 P HA -0.073 nan 4.420 nan 0.000 0.263 1515 P C -0.073 177.398 177.300 0.285 0.000 1.175 1515 P CA 1.180 64.373 63.100 0.155 0.000 0.761 1515 P CB 0.017 31.780 31.700 0.105 0.000 0.794 1516 D N -0.917 119.608 120.400 0.207 0.000 2.748 1516 D HA -0.168 4.472 4.640 -0.001 0.000 0.189 1516 D C -0.252 176.049 176.300 0.002 0.000 0.982 1516 D CA 1.297 55.368 54.000 0.118 0.000 1.017 1516 D CB -1.495 39.366 40.800 0.101 0.000 1.076 1516 D HN 0.256 nan 8.370 nan 0.000 0.446 1517 F N 0.730 120.681 119.950 0.003 0.000 2.538 1517 F HA 0.587 5.113 4.527 -0.001 0.000 0.325 1517 F C 0.870 176.672 175.800 0.004 0.000 1.066 1517 F CA -0.444 57.553 58.000 -0.005 0.000 0.946 1517 F CB 1.446 40.438 39.000 -0.013 0.000 1.199 1517 F HN -0.371 nan 8.300 nan 0.000 0.473 1518 E N 1.004 121.300 120.200 0.161 0.000 2.392 1518 E HA 0.372 4.721 4.350 -0.001 0.000 0.269 1518 E C -1.423 175.235 176.600 0.097 0.000 0.924 1518 E CA -1.120 55.339 56.400 0.099 0.000 0.784 1518 E CB 3.013 32.743 29.700 0.050 0.000 1.292 1518 E HN 0.380 nan 8.360 nan 0.000 0.447 1519 L N 2.847 124.112 121.223 0.069 0.000 2.426 1519 L HA 0.086 4.425 4.340 -0.001 0.000 0.271 1519 L C 0.526 177.424 176.870 0.046 0.000 1.169 1519 L CA -0.076 54.798 54.840 0.058 0.000 0.836 1519 L CB 0.290 42.373 42.059 0.041 0.000 1.112 1519 L HN 0.456 nan 8.230 nan 0.000 0.465 1520 N N 4.045 122.773 118.700 0.047 0.000 2.424 1520 N HA 0.208 4.947 4.740 -0.001 0.000 0.257 1520 N C -2.212 173.313 175.510 0.025 0.000 1.250 1520 N CA -1.379 51.693 53.050 0.036 0.000 0.946 1520 N CB 0.013 38.523 38.487 0.039 0.000 1.175 1520 N HN 0.333 nan 8.380 nan 0.000 0.477 1521 P HA -0.153 nan 4.420 nan 0.000 0.217 1521 P C 1.027 178.331 177.300 0.008 0.000 1.151 1521 P CA 2.322 65.429 63.100 0.012 0.000 0.849 1521 P CB -0.113 31.594 31.700 0.011 0.000 0.787 1522 T N -4.986 109.575 114.554 0.012 0.000 3.107 1522 T HA 0.167 4.516 4.350 -0.001 0.000 0.249 1522 T C 0.632 175.331 174.700 -0.001 0.000 1.096 1522 T CA -0.375 61.728 62.100 0.005 0.000 1.012 1522 T CB -0.643 68.233 68.868 0.013 0.000 0.977 1522 T HN 0.039 nan 8.240 nan 0.000 0.527 1523 R N -0.041 120.465 120.500 0.009 0.000 3.423 1523 R HA -0.117 4.223 4.340 -0.001 0.000 0.271 1523 R C 0.735 177.061 176.300 0.044 0.000 1.093 1523 R CA 0.631 56.735 56.100 0.008 0.000 0.730 1523 R CB -2.719 27.556 30.300 -0.041 0.000 1.190 1523 R HN 0.600 nan 8.270 nan 0.000 0.437 1524 V N -4.613 115.348 119.914 0.079 0.000 3.604 1524 V HA 0.539 4.658 4.120 -0.001 0.000 0.277 1524 V C 0.803 176.966 176.094 0.115 0.000 1.399 1524 V CA 0.943 63.328 62.300 0.141 0.000 1.034 1524 V CB 1.453 33.347 31.823 0.118 0.000 0.824 1524 V HN 0.427 nan 8.190 nan 0.000 0.439 1525 G N -1.361 107.489 108.800 0.084 0.000 2.649 1525 G HA2 0.535 4.494 3.960 -0.001 0.000 0.290 1525 G HA3 0.535 4.494 3.960 -0.001 0.000 0.290 1525 G C -1.730 173.216 174.900 0.077 0.000 1.426 1525 G CA -0.261 44.881 45.100 0.070 0.000 0.794 1525 G HN 0.194 nan 8.290 nan 0.000 0.483 1526 c N 0.835 119.490 118.600 0.091 0.000 2.340 1526 c HA 0.800 5.369 4.570 -0.001 0.000 0.323 1526 c C 0.431 174.691 174.090 0.283 0.000 1.260 1526 c CA -0.626 55.797 56.329 0.157 0.000 1.464 1526 c CB -0.087 42.490 42.510 0.111 0.000 2.156 1526 c HN 0.843 nan 8.230 nan 0.000 0.476 1527 V N 0.043 120.095 119.914 0.231 0.000 3.046 1527 V HA 0.721 4.841 4.120 -0.001 0.000 0.316 1527 V C -0.899 175.129 176.094 -0.110 0.000 1.104 1527 V CA -0.403 61.971 62.300 0.125 0.000 1.006 1527 V CB 2.051 33.890 31.823 0.027 0.000 1.058 1527 V HN 0.734 nan 8.190 nan 0.000 0.440 1528 D N 1.744 121.883 120.400 -0.434 0.000 2.427 1528 D HA 0.331 4.970 4.640 -0.001 0.000 0.226 1528 D C 0.981 177.113 176.300 -0.281 0.000 1.076 1528 D CA 0.297 53.941 54.000 -0.593 0.000 0.849 1528 D CB 1.777 41.973 40.800 -1.007 0.000 1.052 1528 D HN 0.916 nan 8.370 nan 0.000 0.515 1529 T N 0.735 115.200 114.554 -0.148 0.000 3.107 1529 T HA 0.174 4.523 4.350 -0.001 0.000 0.249 1529 T C 1.097 175.794 174.700 -0.004 0.000 1.096 1529 T CA -0.242 61.820 62.100 -0.063 0.000 1.012 1529 T CB 0.158 69.010 68.868 -0.027 0.000 0.977 1529 T HN 0.198 nan 8.240 nan 0.000 0.527 1530 R N 1.336 121.850 120.500 0.024 0.000 2.863 1530 R HA 0.504 4.844 4.340 -0.001 0.000 0.273 1530 R C -0.326 176.133 176.300 0.266 0.000 1.057 1530 R CA -0.080 56.115 56.100 0.158 0.000 1.191 1530 R CB 0.211 30.681 30.300 0.283 0.000 1.104 1530 R HN 0.143 nan 8.270 nan 0.000 0.519 1531 S N -1.189 114.674 115.700 0.273 0.000 2.541 1531 S HA 0.734 5.203 4.470 -0.001 0.000 0.280 1531 S C -0.547 174.103 174.600 0.082 0.000 1.112 1531 S CA -0.647 57.710 58.200 0.261 0.000 0.925 1531 S CB 2.341 65.602 63.200 0.101 0.000 1.067 1531 S HN 0.807 nan 8.310 nan 0.000 0.479 1532 G N 1.815 110.646 108.800 0.052 0.000 2.619 1532 G HA2 0.487 4.447 3.960 -0.001 0.000 0.305 1532 G HA3 0.487 4.447 3.960 -0.001 0.000 0.305 1532 G C -1.986 172.735 174.900 -0.298 0.000 1.330 1532 G CA -0.746 44.041 45.100 -0.521 0.000 0.789 1532 G HN 0.524 nan 8.290 nan 0.000 0.487 1533 N N -1.035 117.432 118.700 -0.390 0.000 2.456 1533 N HA 0.450 5.189 4.740 -0.001 0.000 0.296 1533 N C -1.134 174.285 175.510 -0.151 0.000 1.102 1533 N CA -0.156 52.754 53.050 -0.234 0.000 0.924 1533 N CB 1.980 40.300 38.487 -0.278 0.000 1.186 1533 N HN 0.521 nan 8.380 nan 0.000 0.492 1534 c N 2.739 121.252 118.600 -0.145 0.000 2.303 1534 c HA 0.544 5.114 4.570 -0.001 0.000 0.326 1534 c C -0.754 173.185 174.090 -0.251 0.000 1.285 1534 c CA -0.537 55.795 56.329 0.005 0.000 1.675 1534 c CB -1.476 41.073 42.510 0.066 0.000 2.289 1534 c HN 0.571 nan 8.230 nan 0.000 0.512 1535 Y N 4.052 124.399 120.300 0.078 0.000 2.457 1535 Y HA 0.463 5.012 4.550 -0.001 0.000 0.333 1535 Y C 0.628 176.559 175.900 0.052 0.000 1.119 1535 Y CA -0.736 57.392 58.100 0.048 0.000 1.143 1535 Y CB 1.265 39.748 38.460 0.038 0.000 1.230 1535 Y HN 0.523 nan 8.280 nan 0.000 0.469 1536 L N 0.743 122.081 121.223 0.191 0.000 2.408 1536 L HA 0.280 4.620 4.340 -0.001 0.000 0.215 1536 L C -0.373 176.569 176.870 0.120 0.000 1.081 1536 L CA 1.180 56.094 54.840 0.124 0.000 0.840 1536 L CB -0.068 42.040 42.059 0.082 0.000 1.002 1536 L HN 0.614 nan 8.230 nan 0.000 0.468 1537 D N -2.027 118.454 120.400 0.135 0.000 2.581 1537 D HA 0.326 4.965 4.640 -0.001 0.000 0.232 1537 D C 0.033 176.372 176.300 0.067 0.000 1.143 1537 D CA -0.312 53.740 54.000 0.088 0.000 0.881 1537 D CB 2.954 43.794 40.800 0.067 0.000 1.500 1537 D HN -0.111 nan 8.370 nan 0.000 0.458 1538 I N -0.314 120.277 120.570 0.035 0.000 3.194 1538 I HA 0.253 4.422 4.170 -0.001 0.000 0.281 1538 I C -0.910 175.204 176.117 -0.005 0.000 0.940 1538 I CA 0.730 62.029 61.300 -0.001 0.000 2.252 1538 I CB 0.151 38.155 38.000 0.006 0.000 1.665 1538 I HN 0.297 nan 8.210 nan 0.000 0.450 1539 R N 0.955 121.458 120.500 0.006 0.000 1.083 1539 R HA -0.124 4.216 4.340 -0.001 0.000 0.424 1539 R C -2.072 174.225 176.300 -0.005 0.000 1.365 1539 R CA 0.738 56.840 56.100 0.004 0.000 1.384 1539 R CB -2.219 28.085 30.300 0.007 0.000 3.781 1539 R HN 0.388 nan 8.270 nan 0.000 0.496 1540 P HA -0.215 nan 4.420 nan 0.000 0.217 1540 P C -0.101 177.192 177.300 -0.012 0.000 1.162 1540 P CA 1.124 64.220 63.100 -0.007 0.000 0.901 1540 P CB -0.047 31.651 31.700 -0.002 0.000 0.793 1541 R N 0.373 120.868 120.500 -0.008 0.000 2.122 1541 R HA -0.103 4.237 4.340 -0.001 0.000 0.223 1541 R C 1.486 177.777 176.300 -0.015 0.000 0.767 1541 R CA 1.210 57.304 56.100 -0.010 0.000 0.616 1541 R CB -2.317 27.977 30.300 -0.009 0.000 1.729 1541 R HN 0.676 nan 8.270 nan 0.000 0.548 1542 G N -0.558 108.234 108.800 -0.012 0.000 2.234 1542 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.235 1542 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.235 1542 G C 0.183 175.073 174.900 -0.015 0.000 0.997 1542 G CA 0.139 45.230 45.100 -0.014 0.000 0.623 1542 G HN 0.682 nan 8.290 nan 0.000 0.514 1543 D N -1.322 119.069 120.400 -0.016 0.000 4.058 1543 D HA -0.167 4.472 4.640 -0.001 0.000 0.169 1543 D C 0.832 177.119 176.300 -0.021 0.000 1.056 1543 D CA 0.900 54.891 54.000 -0.015 0.000 1.053 1543 D CB -1.310 39.484 40.800 -0.010 0.000 0.596 1543 D HN 0.346 nan 8.370 nan 0.000 0.663 1544 N N 1.209 119.899 118.700 -0.018 0.000 1.759 1544 N HA 0.284 5.024 4.740 -0.001 0.000 0.238 1544 N C 1.359 176.854 175.510 -0.025 0.000 1.121 1544 N CA 1.632 54.669 53.050 -0.021 0.000 1.044 1544 N CB -0.418 38.061 38.487 -0.013 0.000 1.412 1544 N HN 0.765 nan 8.380 nan 0.000 0.473 1545 G N 0.939 109.727 108.800 -0.020 0.000 2.596 1545 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.295 1545 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.295 1545 G C -1.039 173.845 174.900 -0.027 0.000 1.240 1545 G CA 0.553 45.641 45.100 -0.021 0.000 0.985 1545 G HN 0.610 nan 8.290 nan 0.000 0.555 1546 D N 1.847 122.230 120.400 -0.027 0.000 2.365 1546 D HA 0.568 5.207 4.640 -0.001 0.000 0.237 1546 D C 0.808 177.083 176.300 -0.042 0.000 1.190 1546 D CA 1.317 55.298 54.000 -0.032 0.000 0.867 1546 D CB 0.642 41.427 40.800 -0.025 0.000 1.050 1546 D HN 0.861 nan 8.370 nan 0.000 0.491 1547 T N 0.297 114.817 114.554 -0.057 0.000 0.541 1547 T HA 0.135 4.485 4.350 -0.001 0.000 0.774 1547 T C 0.204 174.848 174.700 -0.093 0.000 0.992 1547 T CA 0.307 62.359 62.100 -0.081 0.000 4.077 1547 T CB -0.639 68.189 68.868 -0.067 0.000 2.303 1547 T HN 0.569 nan 8.240 nan 0.000 0.398 1548 A N -0.337 122.400 122.820 -0.139 0.000 1.428 1548 A HA 0.470 4.789 4.320 -0.001 0.000 0.209 1548 A C 0.738 178.215 177.584 -0.178 0.000 1.887 1548 A CA 0.763 52.721 52.037 -0.132 0.000 1.545 1548 A CB -0.058 18.874 19.000 -0.113 0.000 1.456 1548 A HN 1.187 nan 8.150 nan 0.000 0.330 1549 c N 1.256 119.657 118.600 -0.332 0.000 2.345 1549 c HA 0.841 5.410 4.570 -0.001 0.000 0.369 1549 c C 0.869 174.711 174.090 -0.413 0.000 1.273 1549 c CA 0.302 56.364 56.329 -0.444 0.000 2.310 1549 c CB 1.083 43.121 42.510 -0.786 0.000 2.219 1549 c HN 0.966 nan 8.230 nan 0.000 0.587 1550 S N -0.745 114.866 115.700 -0.148 0.000 2.643 1550 S HA 0.496 4.965 4.470 -0.001 0.000 0.270 1550 S C -0.837 173.969 174.600 0.344 0.000 1.166 1550 S CA -0.497 57.790 58.200 0.145 0.000 0.815 1550 S CB 0.507 63.741 63.200 0.056 0.000 1.139 1550 S HN 1.044 nan 8.310 nan 0.000 0.472 1551 N N 0.595 119.438 118.700 0.238 0.000 2.699 1551 N HA -0.180 4.560 4.740 -0.001 0.000 0.257 1551 N C -0.284 175.279 175.510 0.089 0.000 1.077 1551 N CA 0.739 53.872 53.050 0.139 0.000 0.702 1551 N CB -0.804 37.746 38.487 0.105 0.000 0.886 1551 N HN 0.816 nan 8.380 nan 0.000 0.549 1552 E N 1.241 121.432 120.200 -0.016 0.000 2.442 1552 E HA 0.022 4.372 4.350 -0.001 0.000 0.262 1552 E C 1.275 177.758 176.600 -0.195 0.000 1.004 1552 E CA 0.571 56.768 56.400 -0.337 0.000 0.928 1552 E CB 0.467 29.947 29.700 -0.366 0.000 0.937 1552 E HN 0.545 nan 8.360 nan 0.000 0.446 1553 I N 0.544 120.983 120.570 -0.220 0.000 4.557 1553 I HA 0.481 4.650 4.170 -0.001 0.000 0.333 1553 I C 0.442 176.477 176.117 -0.136 0.000 1.332 1553 I CA -0.450 60.770 61.300 -0.132 0.000 1.240 1553 I CB 1.013 38.959 38.000 -0.089 0.000 1.312 1553 I HN 0.400 nan 8.210 nan 0.000 0.457 1554 G N 0.945 109.643 108.800 -0.170 0.000 2.720 1554 G HA2 0.617 4.577 3.960 -0.001 0.000 0.295 1554 G HA3 0.617 4.577 3.960 -0.001 0.000 0.295 1554 G C -1.827 172.989 174.900 -0.139 0.000 1.437 1554 G CA -0.457 44.569 45.100 -0.124 0.000 0.886 1554 G HN -0.122 nan 8.290 nan 0.000 0.509 1555 V N 0.432 120.290 119.914 -0.093 0.000 2.638 1555 V HA 0.704 4.823 4.120 -0.001 0.000 0.306 1555 V C 0.957 177.024 176.094 -0.045 0.000 1.052 1555 V CA 0.552 62.799 62.300 -0.088 0.000 0.885 1555 V CB 1.331 33.103 31.823 -0.085 0.000 0.999 1555 V HN 2.215 nan 8.190 nan 0.000 0.424 1556 G N 3.863 112.639 108.800 -0.040 0.000 2.338 1556 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.296 1556 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.296 1556 G C -0.130 174.804 174.900 0.057 0.000 1.040 1556 G CA 0.497 45.596 45.100 -0.002 0.000 1.004 1556 G HN 1.460 nan 8.290 nan 0.000 0.509 1557 V N -2.338 117.656 119.914 0.133 0.000 2.994 1557 V HA 0.942 5.061 4.120 -0.001 0.000 0.318 1557 V C 0.892 177.154 176.094 0.280 0.000 1.085 1557 V CA -0.324 62.066 62.300 0.150 0.000 0.998 1557 V CB 1.572 33.459 31.823 0.106 0.000 1.063 1557 V HN 1.389 nan 8.190 nan 0.000 0.447 1558 S N 0.891 116.649 115.700 0.097 0.000 2.576 1558 S HA 0.157 4.627 4.470 -0.001 0.000 0.272 1558 S C 0.838 175.256 174.600 -0.304 0.000 1.352 1558 S CA 0.329 58.513 58.200 -0.027 0.000 1.021 1558 S CB 0.560 63.693 63.200 -0.111 0.000 0.887 1558 S HN 1.008 nan 8.310 nan 0.000 0.542 1559 K N 0.698 120.584 120.400 -0.858 0.000 2.288 1559 K HA -0.003 4.316 4.320 -0.001 0.000 0.201 1559 K C 1.974 178.143 176.600 -0.718 0.000 1.048 1559 K CA 0.913 56.265 56.287 -1.558 0.000 0.956 1559 K CB -0.624 30.646 32.500 -2.049 0.000 0.746 1559 K HN 0.762 nan 8.250 nan 0.000 0.461 1560 A N 0.275 122.819 122.820 -0.460 0.000 1.898 1560 A HA -0.044 4.276 4.320 -0.001 0.000 0.214 1560 A C 2.074 179.531 177.584 -0.211 0.000 1.183 1560 A CA 1.432 53.296 52.037 -0.289 0.000 0.622 1560 A CB -0.433 18.442 19.000 -0.209 0.000 0.824 1560 A HN 0.288 nan 8.150 nan 0.000 0.444 1561 S N -0.978 114.614 115.700 -0.180 0.000 2.400 1561 S HA -0.216 4.254 4.470 -0.001 0.000 0.232 1561 S C 1.967 176.504 174.600 -0.106 0.000 1.025 1561 S CA 1.318 59.445 58.200 -0.121 0.000 0.993 1561 S CB -0.796 62.353 63.200 -0.085 0.000 0.808 1561 S HN 0.773 nan 8.310 nan 0.000 0.478 1562 c N 0.728 119.257 118.600 -0.118 0.000 2.675 1562 c HA -0.022 4.547 4.570 -0.001 0.000 0.285 1562 c C 2.893 176.960 174.090 -0.040 0.000 1.282 1562 c CA 0.688 56.990 56.329 -0.044 0.000 1.708 1562 c CB -1.348 41.178 42.510 0.027 0.000 2.134 1562 c HN 0.678 nan 8.230 nan 0.000 0.494 1563 c N 0.777 119.326 118.600 -0.085 0.000 2.435 1563 c HA -0.043 4.527 4.570 -0.001 0.000 0.279 1563 c C 2.618 176.694 174.090 -0.023 0.000 1.321 1563 c CA 1.087 57.397 56.329 -0.032 0.000 1.752 1563 c CB -1.913 40.555 42.510 -0.070 0.000 1.959 1563 c HN 0.812 nan 8.230 nan 0.000 0.500 1564 c N 0.121 118.656 118.600 -0.109 0.000 2.539 1564 c HA 0.105 4.674 4.570 -0.001 0.000 0.271 1564 c C 2.028 176.109 174.090 -0.014 0.000 1.412 1564 c CA 0.475 56.739 56.329 -0.108 0.000 1.729 1564 c CB -1.919 40.495 42.510 -0.161 0.000 1.739 1564 c HN 0.729 nan 8.230 nan 0.000 0.570 1565 S N -0.224 115.470 115.700 -0.010 0.000 3.617 1565 S HA 0.454 4.923 4.470 -0.001 0.000 0.220 1565 S C 0.764 175.397 174.600 0.056 0.000 1.040 1565 S CA -0.265 57.939 58.200 0.006 0.000 1.454 1565 S CB -0.014 63.156 63.200 -0.050 0.000 1.045 1565 S HN 0.327 nan 8.310 nan 0.000 0.658 1566 L N 1.532 122.786 121.223 0.052 0.000 2.592 1566 L HA 0.327 4.666 4.340 -0.001 0.000 0.227 1566 L C 1.377 178.288 176.870 0.069 0.000 1.127 1566 L CA -0.133 54.754 54.840 0.078 0.000 0.884 1566 L CB -0.927 41.194 42.059 0.104 0.000 1.065 1566 L HN 0.572 nan 8.230 nan 0.000 0.457 1567 G N 0.070 108.905 108.800 0.057 0.000 2.614 1567 G HA2 0.108 4.067 3.960 -0.001 0.000 0.239 1567 G HA3 0.108 4.067 3.960 -0.001 0.000 0.239 1567 G C 0.688 175.652 174.900 0.106 0.000 1.240 1567 G CA -0.159 44.990 45.100 0.082 0.000 0.842 1567 G HN 0.052 nan 8.290 nan 0.000 0.584 1568 K N -0.361 120.118 120.400 0.132 0.000 2.491 1568 K HA 0.438 4.758 4.320 -0.001 0.000 0.211 1568 K C 0.353 177.043 176.600 0.150 0.000 1.210 1568 K CA 0.442 56.806 56.287 0.127 0.000 1.003 1568 K CB 1.428 33.991 32.500 0.106 0.000 1.009 1568 K HN 0.677 nan 8.250 nan 0.000 0.577 1569 A N 0.295 123.242 122.820 0.212 0.000 2.589 1569 A HA 0.670 4.989 4.320 -0.001 0.000 0.296 1569 A C -2.238 175.598 177.584 0.420 0.000 1.062 1569 A CA -0.678 51.509 52.037 0.250 0.000 0.686 1569 A CB 1.177 20.275 19.000 0.163 0.000 1.282 1569 A HN 0.198 nan 8.150 nan 0.000 0.404 1570 W N 1.167 122.555 121.300 0.146 0.000 3.074 1570 W HA 0.549 5.208 4.660 -0.001 0.000 0.332 1570 W C 0.421 177.015 176.519 0.124 0.000 1.253 1570 W CA 0.842 58.284 57.345 0.162 0.000 1.180 1570 W CB 1.176 30.679 29.460 0.073 0.000 1.445 1570 W HN 2.302 nan 8.180 nan 0.000 0.573 1571 G N 1.533 109.768 108.800 -0.941 0.000 2.894 1571 G HA2 0.300 4.260 3.960 -0.001 0.000 0.247 1571 G HA3 0.300 4.260 3.960 -0.001 0.000 0.247 1571 G C -0.424 174.243 174.900 -0.389 0.000 1.442 1571 G CA 0.142 44.589 45.100 -1.089 0.000 0.897 1571 G HN 1.753 nan 8.290 nan 0.000 0.550 1572 T N -1.310 113.045 114.554 -0.331 0.000 3.293 1572 T HA 0.588 4.938 4.350 -0.001 0.000 0.320 1572 T C -2.238 172.382 174.700 -0.133 0.000 0.995 1572 T CA -0.654 61.342 62.100 -0.174 0.000 1.041 1572 T CB 1.539 70.333 68.868 -0.125 0.000 1.058 1572 T HN 0.823 nan 8.240 nan 0.000 0.453 1573 P HA 0.203 nan 4.420 nan 0.000 0.261 1573 P C 0.426 177.677 177.300 -0.083 0.000 1.165 1573 P CA -0.428 62.629 63.100 -0.072 0.000 0.759 1573 P CB -0.094 31.585 31.700 -0.035 0.000 0.772 1574 c N 2.556 121.096 118.600 -0.100 0.000 2.540 1574 c HA 0.294 4.864 4.570 -0.001 0.000 0.377 1574 c C 0.358 174.448 174.090 -0.000 0.000 1.274 1574 c CA -0.960 55.317 56.329 -0.087 0.000 1.718 1574 c CB -1.063 41.316 42.510 -0.218 0.000 2.391 1574 c HN 0.542 nan 8.230 nan 0.000 0.565 1575 E N 3.718 123.979 120.200 0.103 0.000 2.343 1575 E HA 0.265 4.614 4.350 -0.001 0.000 0.269 1575 E C -0.019 176.678 176.600 0.162 0.000 1.047 1575 E CA -0.292 56.198 56.400 0.149 0.000 0.874 1575 E CB 1.141 30.987 29.700 0.243 0.000 1.033 1575 E HN 0.873 nan 8.360 nan 0.000 0.409 1576 M N 2.073 121.743 119.600 0.116 0.000 2.255 1576 M HA 0.179 4.658 4.480 -0.001 0.000 0.336 1576 M C -0.731 175.645 176.300 0.127 0.000 1.135 1576 M CA -0.411 54.954 55.300 0.109 0.000 1.145 1576 M CB 0.702 33.345 32.600 0.073 0.000 1.473 1576 M HN 0.580 nan 8.290 nan 0.000 0.462 1577 c N 5.192 123.868 118.600 0.127 0.000 2.644 1577 c HA 0.385 4.954 4.570 -0.001 0.000 0.417 1577 c C -1.696 172.468 174.090 0.122 0.000 1.304 1577 c CA -0.821 55.580 56.329 0.119 0.000 2.035 1577 c CB -0.293 42.291 42.510 0.124 0.000 2.673 1577 c HN 0.600 nan 8.230 nan 0.000 0.602 1578 P HA 0.209 nan 4.420 nan 0.000 0.268 1578 P C -0.486 176.929 177.300 0.193 0.000 1.204 1578 P CA 0.209 63.404 63.100 0.158 0.000 0.768 1578 P CB 0.498 32.300 31.700 0.169 0.000 0.842 1579 A N 3.272 126.153 122.820 0.102 0.000 2.511 1579 A HA 0.115 4.435 4.320 -0.001 0.000 0.242 1579 A C 1.630 179.163 177.584 -0.086 0.000 1.069 1579 A CA -0.030 52.018 52.037 0.018 0.000 0.763 1579 A CB -0.214 18.785 19.000 -0.002 0.000 1.001 1579 A HN 0.542 nan 8.150 nan 0.000 0.498 1580 V N 0.644 120.345 119.914 -0.354 0.000 3.140 1580 V HA -0.171 3.949 4.120 -0.001 0.000 0.269 1580 V C 1.175 176.943 176.094 -0.543 0.000 1.149 1580 V CA 2.023 63.739 62.300 -0.974 0.000 1.162 1580 V CB -1.188 30.159 31.823 -0.794 0.000 0.756 1580 V HN 0.955 nan 8.190 nan 0.000 0.523 1581 N N 0.894 119.456 118.700 -0.229 0.000 2.187 1581 N HA 0.042 4.782 4.740 -0.001 0.000 0.212 1581 N C 0.600 176.089 175.510 -0.035 0.000 1.152 1581 N CA 0.583 53.564 53.050 -0.114 0.000 0.872 1581 N CB 0.229 38.667 38.487 -0.082 0.000 1.025 1581 N HN 0.709 nan 8.380 nan 0.000 0.514 1582 T N -2.075 112.481 114.554 0.004 0.000 2.884 1582 T HA 0.301 4.651 4.350 -0.001 0.000 0.277 1582 T C 1.433 176.175 174.700 0.070 0.000 0.976 1582 T CA 0.048 62.173 62.100 0.042 0.000 0.956 1582 T CB 1.302 70.202 68.868 0.053 0.000 1.113 1582 T HN 0.085 nan 8.240 nan 0.000 0.554 1583 S N -0.013 115.715 115.700 0.045 0.000 2.387 1583 S HA -0.078 4.391 4.470 -0.001 0.000 0.226 1583 S C 1.657 176.277 174.600 0.033 0.000 1.026 1583 S CA 0.740 58.957 58.200 0.029 0.000 0.972 1583 S CB -0.718 62.483 63.200 0.002 0.000 0.814 1583 S HN 0.753 nan 8.310 nan 0.000 0.477 1584 E N 1.042 121.272 120.200 0.051 0.000 2.058 1584 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 1584 E C 1.733 178.386 176.600 0.088 0.000 0.997 1584 E CA 1.489 57.921 56.400 0.055 0.000 0.801 1584 E CB -0.713 29.035 29.700 0.080 0.000 0.746 1584 E HN 0.749 nan 8.360 nan 0.000 0.450 1585 Y N 1.078 121.384 120.300 0.010 0.000 2.224 1585 Y HA -0.226 4.323 4.550 -0.001 0.000 0.289 1585 Y C 2.145 178.050 175.900 0.009 0.000 1.146 1585 Y CA 1.713 59.822 58.100 0.016 0.000 1.182 1585 Y CB 0.046 38.514 38.460 0.014 0.000 0.983 1585 Y HN -0.101 nan 8.280 nan 0.000 0.524 1586 K N 0.421 120.925 120.400 0.173 0.000 2.057 1586 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 1586 K C 1.715 178.307 176.600 -0.014 0.000 1.049 1586 K CA 1.810 58.148 56.287 0.086 0.000 0.931 1586 K CB -0.611 31.923 32.500 0.057 0.000 0.714 1586 K HN 0.283 nan 8.250 nan 0.000 0.440 1587 I N 0.719 121.258 120.570 -0.053 0.000 2.163 1587 I HA -0.195 3.974 4.170 -0.001 0.000 0.240 1587 I C 2.228 178.302 176.117 -0.072 0.000 1.081 1587 I CA 0.934 62.152 61.300 -0.137 0.000 1.353 1587 I CB -1.176 36.657 38.000 -0.278 0.000 1.054 1587 I HN 0.225 nan 8.210 nan 0.000 0.407 1588 L N 0.762 121.979 121.223 -0.009 0.000 2.046 1588 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 1588 L C 1.182 177.982 176.870 -0.116 0.000 1.077 1588 L CA 1.674 56.547 54.840 0.054 0.000 0.747 1588 L CB -0.272 41.785 42.059 -0.003 0.000 0.896 1588 L HN 0.277 nan 8.230 nan 0.000 0.432 1589 c N 1.768 120.197 118.600 -0.286 0.000 2.842 1589 c HA 0.347 4.916 4.570 -0.001 0.000 0.311 1589 c C -0.953 173.059 174.090 -0.130 0.000 1.312 1589 c CA -1.020 55.124 56.329 -0.309 0.000 1.651 1589 c CB -0.403 41.661 42.510 -0.744 0.000 1.826 1589 c HN 0.406 nan 8.230 nan 0.000 0.491 1590 P HA -0.104 nan 4.420 nan 0.000 0.220 1590 P C 1.178 178.473 177.300 -0.008 0.000 1.144 1590 P CA 1.733 64.820 63.100 -0.022 0.000 0.800 1590 P CB 0.280 31.969 31.700 -0.018 0.000 0.772 1591 G N -1.739 107.060 108.800 -0.002 0.000 3.453 1591 G HA2 0.468 4.428 3.960 -0.001 0.000 0.263 1591 G HA3 0.468 4.428 3.960 -0.001 0.000 0.263 1591 G C 0.666 175.604 174.900 0.063 0.000 1.060 1591 G CA 0.308 45.397 45.100 -0.018 0.000 0.793 1591 G HN 0.607 nan 8.290 nan 0.000 0.532 1592 G N 0.310 109.175 108.800 0.108 0.000 2.693 1592 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.226 1592 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.226 1592 G C -0.099 174.941 174.900 0.235 0.000 1.354 1592 G CA -0.128 45.101 45.100 0.215 0.000 0.873 1592 G HN 0.620 nan 8.290 nan 0.000 0.562 1593 E N 0.725 121.084 120.200 0.264 0.000 2.442 1593 E HA 0.365 4.714 4.350 -0.001 0.000 0.262 1593 E C 1.567 178.227 176.600 0.100 0.000 1.004 1593 E CA 1.311 57.826 56.400 0.191 0.000 0.928 1593 E CB -0.263 29.535 29.700 0.163 0.000 0.937 1593 E HN 2.396 nan 8.360 nan 0.000 0.446 1594 G N 3.072 111.827 108.800 -0.076 0.000 2.199 1594 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.254 1594 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.254 1594 G C -0.188 174.231 174.900 -0.802 0.000 0.982 1594 G CA 0.328 45.167 45.100 -0.436 0.000 0.632 1594 G HN 0.446 nan 8.290 nan 0.000 0.529 1595 F N -0.140 119.745 119.950 -0.108 0.000 2.640 1595 F HA 0.874 5.400 4.527 -0.001 0.000 0.324 1595 F C 0.491 176.229 175.800 -0.103 0.000 1.077 1595 F CA -0.723 57.200 58.000 -0.129 0.000 0.965 1595 F CB 1.769 40.676 39.000 -0.155 0.000 1.351 1595 F HN 0.363 nan 8.300 nan 0.000 0.487 1596 R N 0.105 120.676 120.500 0.118 0.000 2.680 1596 R HA 0.645 4.984 4.340 -0.001 0.000 0.269 1596 R C -3.502 172.822 176.300 0.039 0.000 1.026 1596 R CA -2.112 54.006 56.100 0.030 0.000 0.889 1596 R CB 1.876 32.159 30.300 -0.028 0.000 1.241 1596 R HN 0.178 nan 8.270 nan 0.000 0.463 1597 P HA 0.009 nan 4.420 nan 0.000 0.276 1597 P C -0.898 176.414 177.300 0.020 0.000 1.230 1597 P CA -0.356 62.758 63.100 0.025 0.000 0.776 1597 P CB 0.619 32.335 31.700 0.027 0.000 0.888 1598 N N 4.630 123.348 118.700 0.029 0.000 2.458 1598 N HA -0.020 4.720 4.740 -0.001 0.000 0.258 1598 N C -1.527 173.993 175.510 0.017 0.000 1.219 1598 N CA -1.086 51.979 53.050 0.025 0.000 0.902 1598 N CB 0.418 38.924 38.487 0.032 0.000 1.076 1598 N HN 0.171 nan 8.380 nan 0.000 0.455 1599 P HA -0.051 nan 4.420 nan 0.000 0.219 1599 P C 0.958 178.265 177.300 0.011 0.000 1.146 1599 P CA 1.243 64.344 63.100 0.002 0.000 0.808 1599 P CB 0.315 32.012 31.700 -0.004 0.000 0.779 1600 I N -2.151 118.428 120.570 0.015 0.000 3.172 1600 I HA -0.032 4.137 4.170 -0.001 0.000 0.278 1600 I C 1.998 178.128 176.117 0.022 0.000 1.174 1600 I CA 1.536 62.847 61.300 0.017 0.000 1.445 1600 I CB -0.631 37.378 38.000 0.015 0.000 1.175 1600 I HN 0.008 nan 8.210 nan 0.000 0.447 1601 T N -2.394 112.174 114.554 0.024 0.000 3.022 1601 T HA 0.139 4.489 4.350 -0.001 0.000 0.250 1601 T C 1.213 175.932 174.700 0.031 0.000 1.060 1601 T CA 0.610 62.726 62.100 0.027 0.000 1.013 1601 T CB 0.445 69.330 68.868 0.027 0.000 0.982 1601 T HN 0.055 nan 8.240 nan 0.000 0.508 1602 V N -0.017 119.916 119.914 0.031 0.000 2.199 1602 V HA -0.214 3.905 4.120 -0.001 0.000 0.113 1602 V C 0.748 176.858 176.094 0.028 0.000 0.603 1602 V CA 1.068 63.388 62.300 0.033 0.000 1.413 1602 V CB -2.640 29.206 31.823 0.039 0.000 1.568 1602 V HN 0.689 nan 8.190 nan 0.000 0.958 1603 I N 1.348 121.936 120.570 0.029 0.000 2.588 1603 I HA 0.220 4.389 4.170 -0.001 0.000 0.283 1603 I C 0.679 176.816 176.117 0.034 0.000 1.119 1603 I CA -0.014 61.302 61.300 0.028 0.000 1.419 1603 I CB 0.686 38.706 38.000 0.033 0.000 1.394 1603 I HN 0.166 nan 8.210 nan 0.000 0.562 1604 L N 6.967 128.203 121.223 0.022 0.000 2.439 1604 L HA 0.199 4.538 4.340 -0.001 0.000 0.269 1604 L C 0.393 177.317 176.870 0.090 0.000 1.179 1604 L CA 0.226 55.086 54.840 0.033 0.000 0.828 1604 L CB 0.252 42.286 42.059 -0.042 0.000 1.106 1604 L HN 0.702 nan 8.230 nan 0.000 0.467 1605 E N 0.211 120.504 120.200 0.154 0.000 2.449 1605 E HA 0.328 4.677 4.350 -0.001 0.000 0.278 1605 E C -1.678 175.085 176.600 0.273 0.000 0.992 1605 E CA -1.040 55.491 56.400 0.219 0.000 0.807 1605 E CB 1.552 31.337 29.700 0.142 0.000 1.350 1605 E HN 0.490 nan 8.360 nan 0.000 0.462 1606 D N 0.448 120.968 120.400 0.201 0.000 2.345 1606 D HA 0.212 4.851 4.640 -0.001 0.000 0.247 1606 D C -0.663 175.579 176.300 -0.097 0.000 1.108 1606 D CA -0.285 53.669 54.000 -0.076 0.000 0.894 1606 D CB 0.674 41.451 40.800 -0.039 0.000 1.203 1606 D HN 0.358 nan 8.370 nan 0.000 0.430 1607 I N 3.118 123.557 120.570 -0.219 0.000 2.337 1607 I HA 0.085 4.254 4.170 -0.001 0.000 0.291 1607 I C 0.118 176.156 176.117 -0.133 0.000 1.046 1607 I CA -0.321 60.891 61.300 -0.147 0.000 1.324 1607 I CB 0.997 38.897 38.000 -0.168 0.000 1.409 1607 I HN 0.408 nan 8.210 nan 0.000 0.494 1608 D N 6.544 126.893 120.400 -0.086 0.000 2.483 1608 D HA 0.051 4.691 4.640 -0.001 0.000 0.220 1608 D C 0.986 177.209 176.300 -0.128 0.000 1.173 1608 D CA -0.065 53.892 54.000 -0.071 0.000 0.964 1608 D CB 0.718 41.499 40.800 -0.032 0.000 1.046 1608 D HN 0.430 nan 8.370 nan 0.000 0.517 1609 E N 1.108 121.180 120.200 -0.214 0.000 2.160 1609 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 1609 E C 1.947 178.350 176.600 -0.328 0.000 0.991 1609 E CA 1.062 57.233 56.400 -0.382 0.000 0.810 1609 E CB -0.178 28.995 29.700 -0.877 0.000 0.742 1609 E HN 0.545 nan 8.360 nan 0.000 0.466 1610 c N 0.508 118.975 118.600 -0.221 0.000 2.432 1610 c HA -0.090 4.479 4.570 -0.001 0.000 0.282 1610 c C 2.279 176.310 174.090 -0.098 0.000 1.388 1610 c CA 0.614 56.863 56.329 -0.133 0.000 1.777 1610 c CB -0.747 41.736 42.510 -0.046 0.000 1.882 1610 c HN 0.469 nan 8.230 nan 0.000 0.520 1611 Q N -0.095 119.651 119.800 -0.090 0.000 2.226 1611 Q HA -0.014 4.325 4.340 -0.001 0.000 0.199 1611 Q C 1.919 177.874 176.000 -0.074 0.000 0.945 1611 Q CA 0.754 56.518 55.803 -0.065 0.000 0.861 1611 Q CB 0.016 28.727 28.738 -0.044 0.000 0.953 1611 Q HN 0.678 nan 8.270 nan 0.000 0.490 1612 E N 0.216 120.361 120.200 -0.092 0.000 2.216 1612 E HA 0.083 4.432 4.350 -0.001 0.000 0.192 1612 E C 0.374 176.915 176.600 -0.100 0.000 0.973 1612 E CA 0.432 56.782 56.400 -0.083 0.000 0.851 1612 E CB 0.612 30.267 29.700 -0.075 0.000 0.804 1612 E HN 0.183 nan 8.360 nan 0.000 0.477 1613 L N 2.013 123.149 121.223 -0.146 0.000 2.960 1613 L HA 0.219 4.558 4.340 -0.001 0.000 0.274 1613 L C -1.852 174.915 176.870 -0.173 0.000 1.327 1613 L CA -0.982 53.764 54.840 -0.157 0.000 0.860 1613 L CB 0.838 42.785 42.059 -0.188 0.000 1.239 1613 L HN -0.076 nan 8.230 nan 0.000 0.551 1614 P HA -0.172 nan 4.420 nan 0.000 0.222 1614 P C 1.414 178.660 177.300 -0.089 0.000 1.142 1614 P CA 1.211 64.246 63.100 -0.108 0.000 0.788 1614 P CB 0.234 31.886 31.700 -0.079 0.000 0.767 1615 G N -0.140 108.606 108.800 -0.090 0.000 2.708 1615 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.210 1615 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.210 1615 G C 1.404 176.275 174.900 -0.049 0.000 1.141 1615 G CA -0.060 45.001 45.100 -0.067 0.000 0.788 1615 G HN 0.275 nan 8.290 nan 0.000 0.531 1616 L N -0.764 120.414 121.223 -0.075 0.000 2.558 1616 L HA 0.243 4.583 4.340 -0.001 0.000 0.225 1616 L C 0.843 177.739 176.870 0.044 0.000 1.128 1616 L CA -0.047 54.773 54.840 -0.032 0.000 0.868 1616 L CB 0.471 42.441 42.059 -0.148 0.000 1.006 1616 L HN 0.280 nan 8.230 nan 0.000 0.454 1617 c N 0.978 119.587 118.600 0.015 0.000 3.421 1617 c HA 0.215 4.785 4.570 -0.001 0.000 0.194 1617 c C 0.241 174.335 174.090 0.006 0.000 1.418 1617 c CA -0.673 55.682 56.329 0.045 0.000 1.226 1617 c CB -0.421 42.134 42.510 0.076 0.000 1.875 1617 c HN 0.320 nan 8.230 nan 0.000 0.561 1618 Q N 1.245 121.044 119.800 -0.001 0.000 2.325 1618 Q HA 0.399 4.739 4.340 -0.001 0.000 0.256 1618 Q C 1.249 177.229 176.000 -0.033 0.000 1.142 1618 Q CA 0.922 56.714 55.803 -0.019 0.000 0.902 1618 Q CB 0.542 29.271 28.738 -0.016 0.000 1.350 1618 Q HN 1.014 nan 8.270 nan 0.000 0.449 1619 G N 1.999 110.770 108.800 -0.049 0.000 2.144 1619 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.218 1619 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.218 1619 G C 0.199 175.051 174.900 -0.079 0.000 0.988 1619 G CA -0.452 44.597 45.100 -0.085 0.000 0.659 1619 G HN 0.837 nan 8.290 nan 0.000 0.522 1620 G N -1.048 107.729 108.800 -0.038 0.000 2.816 1620 G HA2 0.623 4.583 3.960 -0.001 0.000 0.288 1620 G HA3 0.623 4.583 3.960 -0.001 0.000 0.288 1620 G C -0.856 174.039 174.900 -0.007 0.000 1.334 1620 G CA -0.620 44.467 45.100 -0.021 0.000 0.978 1620 G HN 0.249 nan 8.290 nan 0.000 0.493 1621 K N -0.072 120.330 120.400 0.003 0.000 2.258 1621 K HA 0.358 4.677 4.320 -0.001 0.000 0.284 1621 K C -0.967 175.655 176.600 0.037 0.000 1.051 1621 K CA -0.454 55.840 56.287 0.011 0.000 0.923 1621 K CB 0.671 33.176 32.500 0.008 0.000 1.046 1621 K HN 0.399 nan 8.250 nan 0.000 0.474 1622 c N 6.904 125.530 118.600 0.042 0.000 2.281 1622 c HA 0.622 5.192 4.570 -0.001 0.000 0.325 1622 c C -0.255 173.881 174.090 0.077 0.000 1.282 1622 c CA -0.824 55.554 56.329 0.081 0.000 1.640 1622 c CB -0.807 41.734 42.510 0.053 0.000 2.288 1622 c HN 0.756 nan 8.230 nan 0.000 0.507 1623 I N 6.128 126.764 120.570 0.110 0.000 2.411 1623 I HA 0.264 4.433 4.170 -0.001 0.000 0.284 1623 I C -0.139 176.057 176.117 0.132 0.000 1.012 1623 I CA -0.203 61.150 61.300 0.088 0.000 1.119 1623 I CB 1.052 39.088 38.000 0.060 0.000 1.261 1623 I HN 0.671 nan 8.210 nan 0.000 0.448 1624 N N 4.327 123.094 118.700 0.113 0.000 2.482 1624 N HA 0.342 5.082 4.740 -0.001 0.000 0.260 1624 N C -0.488 175.093 175.510 0.119 0.000 1.236 1624 N CA 0.231 53.361 53.050 0.134 0.000 0.938 1624 N CB 0.875 39.405 38.487 0.072 0.000 1.128 1624 N HN 0.695 nan 8.380 nan 0.000 0.448 1625 T N -0.648 113.983 114.554 0.130 0.000 2.896 1625 T HA 0.342 4.691 4.350 -0.001 0.000 0.297 1625 T C -0.506 174.275 174.700 0.135 0.000 1.108 1625 T CA -0.805 61.370 62.100 0.125 0.000 1.004 1625 T CB 0.329 69.251 68.868 0.090 0.000 1.159 1625 T HN 0.315 nan 8.240 nan 0.000 0.499 1626 F N 2.282 122.251 119.950 0.033 0.000 2.502 1626 F HA 0.451 4.977 4.527 -0.001 0.000 0.361 1626 F C 1.411 177.212 175.800 0.003 0.000 1.157 1626 F CA 1.066 59.101 58.000 0.058 0.000 1.096 1626 F CB -0.741 38.342 39.000 0.138 0.000 1.141 1626 F HN 1.205 nan 8.300 nan 0.000 0.579 1627 G N 2.444 110.895 108.800 -0.582 0.000 2.195 1627 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.224 1627 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.224 1627 G C 0.209 174.914 174.900 -0.325 0.000 0.990 1627 G CA 0.092 44.737 45.100 -0.759 0.000 0.639 1627 G HN 1.034 nan 8.290 nan 0.000 0.514 1628 S N -1.531 114.092 115.700 -0.130 0.000 3.319 1628 S HA 0.873 5.343 4.470 -0.001 0.000 0.310 1628 S C -1.368 173.366 174.600 0.224 0.000 1.223 1628 S CA 0.580 58.795 58.200 0.025 0.000 1.189 1628 S CB 0.553 63.701 63.200 -0.087 0.000 1.514 1628 S HN 1.841 nan 8.310 nan 0.000 0.554 1629 F N -0.101 119.821 119.950 -0.046 0.000 2.878 1629 F HA 0.662 5.189 4.527 -0.000 0.000 0.322 1629 F C -1.721 174.071 175.800 -0.013 0.000 1.154 1629 F CA -0.974 57.009 58.000 -0.027 0.000 0.896 1629 F CB 0.917 39.895 39.000 -0.036 0.000 1.313 1629 F HN 0.513 nan 8.300 nan 0.000 0.451 1630 Q N 0.916 120.721 119.800 0.009 0.000 2.377 1630 Q HA 0.620 4.960 4.340 -0.001 0.000 0.271 1630 Q C -1.759 174.294 176.000 0.087 0.000 1.077 1630 Q CA -1.038 54.721 55.803 -0.075 0.000 0.820 1630 Q CB 2.828 31.547 28.738 -0.030 0.000 1.347 1630 Q HN 0.897 nan 8.270 nan 0.000 0.444 1631 c N 2.464 121.086 118.600 0.038 0.000 2.383 1631 c HA 0.525 5.094 4.570 -0.001 0.000 0.330 1631 c C -1.029 173.085 174.090 0.039 0.000 1.168 1631 c CA -0.451 55.933 56.329 0.091 0.000 1.374 1631 c CB 0.201 42.802 42.510 0.152 0.000 2.014 1631 c HN 0.809 nan 8.230 nan 0.000 0.439 1632 R N 4.650 125.168 120.500 0.030 0.000 2.265 1632 R HA 0.507 4.846 4.340 -0.001 0.000 0.328 1632 R C -0.469 175.832 176.300 0.001 0.000 0.969 1632 R CA -0.335 55.771 56.100 0.010 0.000 0.832 1632 R CB 0.983 31.286 30.300 0.005 0.000 1.139 1632 R HN 0.737 nan 8.270 nan 0.000 0.457 1633 c N 4.896 123.491 118.600 -0.008 0.000 2.536 1633 c HA 0.305 4.874 4.570 -0.001 0.000 0.396 1633 c C -1.347 172.731 174.090 -0.020 0.000 1.279 1633 c CA -1.175 55.144 56.329 -0.016 0.000 2.148 1633 c CB 0.149 42.650 42.510 -0.015 0.000 2.584 1633 c HN 0.623 nan 8.230 nan 0.000 0.579 1634 P HA 0.070 nan 4.420 nan 0.000 0.270 1634 P C -0.284 177.056 177.300 0.066 0.000 1.223 1634 P CA 0.159 63.276 63.100 0.028 0.000 0.785 1634 P CB 0.108 31.816 31.700 0.014 0.000 0.923 1635 T N 1.301 115.875 114.554 0.033 0.000 2.849 1635 T HA 0.260 4.609 4.350 -0.001 0.000 0.289 1635 T C 1.421 176.104 174.700 -0.029 0.000 1.010 1635 T CA 1.650 63.740 62.100 -0.017 0.000 1.161 1635 T CB -0.518 68.348 68.868 -0.004 0.000 0.989 1635 T HN 0.849 nan 8.240 nan 0.000 0.523 1636 G N 2.447 111.124 108.800 -0.206 0.000 2.213 1636 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.236 1636 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.236 1636 G C -0.194 174.311 174.900 -0.659 0.000 0.991 1636 G CA -0.346 44.529 45.100 -0.374 0.000 0.629 1636 G HN 0.707 nan 8.290 nan 0.000 0.517 1637 Y N -0.643 119.407 120.300 -0.416 0.000 2.524 1637 Y HA 0.739 5.289 4.550 -0.000 0.000 0.344 1637 Y C -0.115 175.419 175.900 -0.610 0.000 1.012 1637 Y CA -1.303 56.605 58.100 -0.320 0.000 1.068 1637 Y CB 1.493 39.887 38.460 -0.110 0.000 1.249 1637 Y HN 0.120 nan 8.280 nan 0.000 0.468 1638 Y N 1.443 121.833 120.300 0.151 0.000 2.409 1638 Y HA 0.357 4.906 4.550 -0.001 0.000 0.343 1638 Y C -0.302 175.649 175.900 0.083 0.000 0.973 1638 Y CA -1.100 57.053 58.100 0.088 0.000 1.064 1638 Y CB 1.492 39.980 38.460 0.047 0.000 1.207 1638 Y HN 0.426 nan 8.280 nan 0.000 0.452 1639 L N 4.667 125.994 121.223 0.173 0.000 2.597 1639 L HA 0.052 4.391 4.340 -0.001 0.000 0.271 1639 L C 0.176 177.117 176.870 0.117 0.000 1.157 1639 L CA 0.157 55.069 54.840 0.120 0.000 0.928 1639 L CB 0.087 42.198 42.059 0.087 0.000 1.216 1639 L HN 0.735 nan 8.230 nan 0.000 0.481 1640 N N 4.796 123.559 118.700 0.104 0.000 2.402 1640 N HA -0.055 4.684 4.740 -0.001 0.000 0.259 1640 N C 0.894 176.445 175.510 0.069 0.000 1.167 1640 N CA -0.152 52.948 53.050 0.084 0.000 0.949 1640 N CB 0.837 39.369 38.487 0.076 0.000 1.212 1640 N HN 0.585 nan 8.380 nan 0.000 0.493 1641 E N 2.683 122.921 120.200 0.063 0.000 2.136 1641 E HA -0.222 4.127 4.350 -0.001 0.000 0.202 1641 E C 0.545 177.177 176.600 0.055 0.000 1.019 1641 E CA 1.545 57.979 56.400 0.056 0.000 0.819 1641 E CB 0.125 29.852 29.700 0.044 0.000 0.739 1641 E HN 0.652 nan 8.360 nan 0.000 0.458 1642 D N -0.463 119.966 120.400 0.049 0.000 2.087 1642 D HA -0.093 4.547 4.640 -0.001 0.000 0.201 1642 D C 2.119 178.449 176.300 0.050 0.000 0.980 1642 D CA 2.457 56.485 54.000 0.047 0.000 0.849 1642 D CB -0.829 39.995 40.800 0.040 0.000 1.001 1642 D HN 0.334 nan 8.370 nan 0.000 0.452 1643 T N -1.510 113.072 114.554 0.047 0.000 3.007 1643 T HA -0.101 4.248 4.350 -0.001 0.000 0.270 1643 T C 1.001 175.728 174.700 0.045 0.000 1.107 1643 T CA 0.492 62.619 62.100 0.045 0.000 1.118 1643 T CB 0.057 68.950 68.868 0.042 0.000 0.889 1643 T HN 0.018 nan 8.240 nan 0.000 0.506 1644 R N -0.502 120.030 120.500 0.053 0.000 3.878 1644 R HA -0.104 4.235 4.340 -0.001 0.000 0.330 1644 R C -0.820 175.509 176.300 0.048 0.000 1.186 1644 R CA 0.558 56.693 56.100 0.057 0.000 0.885 1644 R CB -2.649 27.682 30.300 0.053 0.000 1.377 1644 R HN 0.499 nan 8.270 nan 0.000 0.523 1645 V N 0.719 120.661 119.914 0.047 0.000 2.398 1645 V HA 0.168 4.288 4.120 -0.001 0.000 0.286 1645 V C 1.193 177.320 176.094 0.055 0.000 1.026 1645 V CA -0.801 61.522 62.300 0.037 0.000 0.868 1645 V CB 2.030 33.872 31.823 0.031 0.000 0.982 1645 V HN 0.255 nan 8.190 nan 0.000 0.443 1646 c N 5.386 124.008 118.600 0.037 0.000 2.738 1646 c HA 0.239 4.809 4.570 -0.001 0.000 0.390 1646 c C 0.613 174.775 174.090 0.121 0.000 1.311 1646 c CA 0.498 56.866 56.329 0.064 0.000 1.385 1646 c CB -2.801 39.707 42.510 -0.003 0.000 2.175 1646 c HN 1.111 nan 8.230 nan 0.000 0.607 1647 D N 0.000 120.501 120.400 0.169 0.000 6.856 1647 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 1647 D CA 0.000 54.118 54.000 0.198 0.000 0.868 1647 D CB 0.000 40.980 40.800 0.299 0.000 0.688 1647 D HN 0.000 nan 8.370 nan 0.000 0.683