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 3h6l_1_A DATA FIRST_RESID 1447 DATA SEQUENCE PSCVMDDFRD PQRWKECAKQ GKMPCYFDLI EENVYLTXXX XXXXXXXXXX DATA SEQUENCE XQCECTPLSK DERAQGEIAC GEDCLNRLLM IECSSRCPNG DYCSNRRFQR DATA SEQUENCE KQHADVEVIL TEKKGWGLRA AKDLPSNTFV LEYCGEVLDH KEFKARVKEY DATA SEQUENCE ARNKNIHYYF MALKNDEIID ATQKGNCSRF MNHSCEPNCE TQKWTVNGQL DATA SEQUENCE RVGFFTTKLV PSGSELTFDY QFQRYGKEAQ KCFCGSANCR GYLGG 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 1447 P HA 0.000 nan 4.420 nan 0.000 0.216 1447 P C 0.000 177.333 177.300 0.055 0.000 1.155 1447 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1447 P CB 0.000 31.725 31.700 0.042 0.000 0.726 1448 S N -0.034 115.733 115.700 0.112 0.000 2.618 1448 S HA 0.955 5.411 4.470 -0.024 0.000 0.277 1448 S C -0.367 174.297 174.600 0.106 0.000 1.138 1448 S CA -0.420 57.864 58.200 0.140 0.000 0.844 1448 S CB 1.340 64.579 63.200 0.065 0.000 1.127 1448 S HN 1.293 nan 8.310 nan 0.000 0.474 1449 C N -0.658 118.692 119.300 0.084 0.000 3.288 1449 C HA 0.990 5.435 4.460 -0.024 0.000 0.318 1449 C C -0.024 174.989 174.990 0.038 0.000 1.356 1449 C CA -0.387 58.623 59.018 -0.014 0.000 1.359 1449 C CB 0.498 28.119 27.740 -0.199 0.000 1.688 1449 C HN 1.461 nan 8.230 nan 0.000 0.467 1450 V N 1.402 121.320 119.914 0.006 0.000 2.713 1450 V HA 0.627 4.732 4.120 -0.024 0.000 0.307 1450 V C 1.090 177.263 176.094 0.131 0.000 1.052 1450 V CA -1.045 61.283 62.300 0.047 0.000 0.967 1450 V CB 1.235 33.061 31.823 0.006 0.000 1.019 1450 V HN 1.048 nan 8.190 nan 0.000 0.459 1451 M N 1.256 120.933 119.600 0.127 0.000 2.143 1451 M HA -0.214 4.252 4.480 -0.024 0.000 0.258 1451 M C 1.570 177.978 176.300 0.181 0.000 1.071 1451 M CA 2.837 58.231 55.300 0.156 0.000 1.088 1451 M CB -0.251 32.365 32.600 0.027 0.000 1.360 1451 M HN 0.986 nan 8.290 nan 0.000 0.404 1452 D N -0.026 120.419 120.400 0.076 0.000 2.263 1452 D HA -0.169 4.457 4.640 -0.024 0.000 0.208 1452 D C 1.378 177.663 176.300 -0.025 0.000 0.971 1452 D CA 0.971 54.988 54.000 0.029 0.000 0.867 1452 D CB -0.274 40.531 40.800 0.007 0.000 0.929 1452 D HN 0.341 nan 8.370 nan 0.000 0.492 1453 D N -0.157 120.182 120.400 -0.103 0.000 2.218 1453 D HA -0.106 4.519 4.640 -0.024 0.000 0.204 1453 D C 1.268 177.279 176.300 -0.481 0.000 0.976 1453 D CA 0.657 54.469 54.000 -0.313 0.000 0.853 1453 D CB -0.131 40.370 40.800 -0.499 0.000 0.939 1453 D HN 0.316 nan 8.370 nan 0.000 0.481 1454 F N 0.239 119.949 119.950 -0.400 0.000 2.710 1454 F HA 0.061 4.574 4.527 -0.023 0.000 0.298 1454 F C 2.694 178.360 175.800 -0.223 0.000 1.137 1454 F CA 0.481 58.086 58.000 -0.658 0.000 1.444 1454 F CB -0.259 38.264 39.000 -0.794 0.000 1.111 1454 F HN -0.084 nan 8.300 nan 0.000 0.580 1455 R N -0.194 120.330 120.500 0.040 0.000 2.297 1455 R HA 0.031 4.357 4.340 -0.024 0.000 0.197 1455 R C 0.338 176.691 176.300 0.089 0.000 0.943 1455 R CA 1.037 57.182 56.100 0.076 0.000 1.038 1455 R CB -0.814 29.515 30.300 0.048 0.000 0.957 1455 R HN 0.139 nan 8.270 nan 0.000 0.484 1456 D N -0.192 120.256 120.400 0.080 0.000 2.485 1456 D HA 0.267 4.892 4.640 -0.024 0.000 0.229 1456 D C -2.001 174.394 176.300 0.159 0.000 1.101 1456 D CA -2.554 51.496 54.000 0.083 0.000 0.906 1456 D CB 1.732 42.548 40.800 0.028 0.000 1.019 1456 D HN -0.032 nan 8.370 nan 0.000 0.516 1457 P HA -0.214 nan 4.420 nan 0.000 0.216 1457 P C 1.407 178.740 177.300 0.056 0.000 1.157 1457 P CA 2.229 65.411 63.100 0.136 0.000 0.880 1457 P CB 0.315 32.048 31.700 0.055 0.000 0.791 1458 Q N -0.520 119.296 119.800 0.027 0.000 2.137 1458 Q HA -0.089 4.237 4.340 -0.024 0.000 0.198 1458 Q C 2.393 178.403 176.000 0.016 0.000 0.960 1458 Q CA 2.226 58.026 55.803 -0.005 0.000 0.847 1458 Q CB -1.896 26.834 28.738 -0.015 0.000 0.915 1458 Q HN 0.289 nan 8.270 nan 0.000 0.448 1459 R N -0.572 119.950 120.500 0.035 0.000 2.092 1459 R HA -0.082 4.243 4.340 -0.024 0.000 0.231 1459 R C 2.015 178.358 176.300 0.071 0.000 1.119 1459 R CA 1.747 57.864 56.100 0.028 0.000 0.970 1459 R CB -1.604 28.697 30.300 0.002 0.000 0.864 1459 R HN 0.876 nan 8.270 nan 0.000 0.440 1460 W N 1.895 123.115 121.300 -0.133 0.000 2.354 1460 W HA -0.196 4.449 4.660 -0.026 0.000 0.315 1460 W C 2.623 179.077 176.519 -0.108 0.000 1.206 1460 W CA 2.753 59.992 57.345 -0.176 0.000 1.290 1460 W CB -0.795 28.552 29.460 -0.189 0.000 1.152 1460 W HN 0.403 nan 8.180 nan 0.000 0.489 1461 K N 0.339 120.738 120.400 -0.001 0.000 2.160 1461 K HA -0.184 4.122 4.320 -0.024 0.000 0.206 1461 K C 1.968 178.546 176.600 -0.037 0.000 1.047 1461 K CA 3.043 59.256 56.287 -0.122 0.000 0.930 1461 K CB -1.468 30.932 32.500 -0.166 0.000 0.720 1461 K HN 0.534 nan 8.250 nan 0.000 0.450 1462 E N -0.388 119.813 120.200 0.002 0.000 2.086 1462 E HA -0.007 4.328 4.350 -0.024 0.000 0.190 1462 E C 2.308 178.924 176.600 0.027 0.000 0.975 1462 E CA 0.942 57.345 56.400 0.005 0.000 0.813 1462 E CB -1.141 28.559 29.700 0.000 0.000 0.768 1462 E HN 0.672 nan 8.360 nan 0.000 0.457 1463 C N 0.480 119.805 119.300 0.042 0.000 2.393 1463 C HA 0.073 4.519 4.460 -0.024 0.000 0.276 1463 C C 3.230 178.265 174.990 0.074 0.000 1.215 1463 C CA 1.475 60.518 59.018 0.043 0.000 1.743 1463 C CB -0.792 26.951 27.740 0.004 0.000 2.044 1463 C HN 0.766 nan 8.230 nan 0.000 0.464 1464 A N 0.629 123.515 122.820 0.110 0.000 1.908 1464 A HA -0.140 4.165 4.320 -0.024 0.000 0.218 1464 A C 2.311 179.951 177.584 0.093 0.000 1.181 1464 A CA 2.985 55.093 52.037 0.119 0.000 0.627 1464 A CB -0.919 18.156 19.000 0.124 0.000 0.818 1464 A HN 0.639 nan 8.150 nan 0.000 0.445 1465 K N -1.774 118.659 120.400 0.054 0.000 2.152 1465 K HA -0.060 4.245 4.320 -0.024 0.000 0.206 1465 K C 2.128 178.761 176.600 0.056 0.000 1.048 1465 K CA 2.331 58.644 56.287 0.042 0.000 0.933 1465 K CB -1.526 30.983 32.500 0.015 0.000 0.721 1465 K HN 0.947 nan 8.250 nan 0.000 0.447 1466 Q N -1.003 118.835 119.800 0.063 0.000 2.360 1466 Q HA 0.448 4.773 4.340 -0.024 0.000 0.202 1466 Q C 1.914 177.972 176.000 0.097 0.000 0.915 1466 Q CA 1.199 57.041 55.803 0.065 0.000 0.943 1466 Q CB -0.496 28.272 28.738 0.050 0.000 1.064 1466 Q HN 1.713 nan 8.270 nan 0.000 0.511 1467 G N -1.704 107.179 108.800 0.138 0.000 2.153 1467 G HA2 -0.176 3.769 3.960 -0.024 0.000 0.252 1467 G HA3 -0.176 3.769 3.960 -0.024 0.000 0.252 1467 G C 1.042 176.121 174.900 0.299 0.000 0.994 1467 G CA 1.159 46.392 45.100 0.220 0.000 0.698 1467 G HN 1.396 nan 8.290 nan 0.000 0.521 1468 K N -1.152 119.377 120.400 0.215 0.000 2.393 1468 K HA 0.755 5.061 4.320 -0.024 0.000 0.193 1468 K C 0.912 177.619 176.600 0.179 0.000 1.026 1468 K CA 1.497 57.912 56.287 0.213 0.000 1.064 1468 K CB 0.201 32.757 32.500 0.093 0.000 0.833 1468 K HN 0.604 nan 8.250 nan 0.000 0.521 1469 M N -0.266 119.343 119.600 0.015 0.000 2.631 1469 M HA 0.399 4.864 4.480 -0.024 0.000 0.288 1469 M C -2.745 173.174 176.300 -0.635 0.000 1.260 1469 M CA -2.318 52.696 55.300 -0.477 0.000 0.842 1469 M CB 2.815 35.175 32.600 -0.400 0.000 1.743 1469 M HN -0.233 nan 8.290 nan 0.000 0.461 1470 P HA 0.133 nan 4.420 nan 0.000 0.273 1470 P C -0.803 176.591 177.300 0.157 0.000 1.250 1470 P CA -0.520 62.154 63.100 -0.710 0.000 0.793 1470 P CB 0.262 31.549 31.700 -0.687 0.000 1.011 1471 C N 0.151 119.599 119.300 0.247 0.000 2.741 1471 C HA -0.027 4.419 4.460 -0.024 0.000 0.403 1471 C C 0.913 176.110 174.990 0.344 0.000 1.282 1471 C CA 0.095 59.276 59.018 0.272 0.000 2.053 1471 C CB -1.392 26.494 27.740 0.243 0.000 2.731 1471 C HN 0.495 nan 8.230 nan 0.000 0.680 1472 Y N 3.170 123.399 120.300 -0.118 0.000 2.610 1472 Y HA 0.424 4.960 4.550 -0.024 0.000 0.332 1472 Y C 0.050 175.900 175.900 -0.084 0.000 1.201 1472 Y CA 0.060 57.836 58.100 -0.540 0.000 1.465 1472 Y CB 0.065 38.114 38.460 -0.685 0.000 1.283 1472 Y HN 0.597 nan 8.280 nan 0.000 0.563 1473 F N 2.099 121.468 119.950 -0.969 0.000 2.706 1473 F HA 0.466 4.977 4.527 -0.026 0.000 0.328 1473 F C -1.267 173.804 175.800 -1.214 0.000 1.123 1473 F CA -1.571 55.933 58.000 -0.826 0.000 0.978 1473 F CB 0.768 39.564 39.000 -0.340 0.000 1.404 1473 F HN 0.276 nan 8.300 nan 0.000 0.497 1474 D N 1.869 122.030 120.400 -0.398 0.000 2.347 1474 D HA 0.259 4.885 4.640 -0.024 0.000 0.235 1474 D C -1.115 175.190 176.300 0.010 0.000 1.149 1474 D CA -0.139 53.730 54.000 -0.217 0.000 0.850 1474 D CB 1.233 42.034 40.800 0.003 0.000 1.061 1474 D HN 0.667 nan 8.370 nan 0.000 0.487 1475 L N 6.078 127.270 121.223 -0.051 0.000 2.313 1475 L HA 0.403 4.729 4.340 -0.024 0.000 0.282 1475 L C -0.422 176.492 176.870 0.073 0.000 1.092 1475 L CA -0.074 54.807 54.840 0.070 0.000 0.831 1475 L CB 0.200 42.270 42.059 0.020 0.000 1.159 1475 L HN 0.403 nan 8.230 nan 0.000 0.442 1476 I N 0.669 121.282 120.570 0.071 0.000 3.042 1476 I HA 0.822 4.977 4.170 -0.024 0.000 0.310 1476 I C 0.215 176.354 176.117 0.036 0.000 1.117 1476 I CA -0.422 60.905 61.300 0.045 0.000 1.003 1476 I CB 2.058 40.079 38.000 0.034 0.000 1.228 1476 I HN 0.468 nan 8.210 nan 0.000 0.443 1477 E N 1.474 121.703 120.200 0.048 0.000 2.539 1477 E HA 0.525 4.860 4.350 -0.024 0.000 0.215 1477 E C 0.412 177.059 176.600 0.078 0.000 0.965 1477 E CA 0.730 57.167 56.400 0.062 0.000 1.019 1477 E CB 0.427 30.169 29.700 0.069 0.000 1.059 1477 E HN 0.980 nan 8.360 nan 0.000 0.496 1478 E N 0.578 120.823 120.200 0.074 0.000 2.408 1478 E HA 0.560 4.895 4.350 -0.024 0.000 0.275 1478 E C -0.774 175.880 176.600 0.089 0.000 0.935 1478 E CA -0.802 55.657 56.400 0.098 0.000 0.775 1478 E CB 0.494 30.258 29.700 0.107 0.000 1.277 1478 E HN 0.177 nan 8.360 nan 0.000 0.455 1479 N N -0.028 118.739 118.700 0.111 0.000 2.407 1479 N HA 0.243 4.968 4.740 -0.024 0.000 0.250 1479 N C -0.370 175.221 175.510 0.135 0.000 1.236 1479 N CA 0.070 53.173 53.050 0.088 0.000 0.879 1479 N CB 1.156 39.696 38.487 0.088 0.000 1.088 1479 N HN 0.416 nan 8.380 nan 0.000 0.450 1480 V N 2.869 122.826 119.914 0.072 0.000 2.459 1480 V HA 0.262 4.368 4.120 -0.024 0.000 0.295 1480 V C -0.548 175.595 176.094 0.082 0.000 1.029 1480 V CA -0.737 61.642 62.300 0.131 0.000 0.874 1480 V CB 0.596 32.468 31.823 0.081 0.000 0.985 1480 V HN 0.466 nan 8.190 nan 0.000 0.438 1481 Y N 4.044 124.371 120.300 0.043 0.000 2.383 1481 Y HA 0.295 4.846 4.550 0.001 0.000 0.344 1481 Y C 1.282 177.207 175.900 0.043 0.000 0.986 1481 Y CA -0.324 57.803 58.100 0.044 0.000 1.175 1481 Y CB 1.188 39.670 38.460 0.037 0.000 1.152 1481 Y HN 0.564 nan 8.280 nan 0.000 0.511 1482 L N 1.615 122.900 121.223 0.103 0.000 1.990 1482 L HA -0.176 4.149 4.340 -0.024 0.000 0.213 1482 L C 0.892 177.824 176.870 0.104 0.000 1.072 1482 L CA 1.499 56.392 54.840 0.088 0.000 0.755 1482 L CB -0.216 41.879 42.059 0.060 0.000 0.889 1482 L HN 0.613 nan 8.230 nan 0.000 0.432 1499 C N -0.569 118.736 119.300 0.008 0.000 2.711 1499 C HA 0.911 5.356 4.460 -0.024 0.000 0.306 1499 C C 1.424 176.418 174.990 0.007 0.000 1.479 1499 C CA 0.910 59.933 59.018 0.008 0.000 2.271 1499 C CB 0.236 27.986 27.740 0.016 0.000 2.155 1499 C HN 1.738 nan 8.230 nan 0.000 0.674 1500 E N -2.012 118.192 120.200 0.007 0.000 2.651 1500 E HA 0.331 4.666 4.350 -0.024 0.000 0.208 1500 E C 0.107 176.712 176.600 0.008 0.000 0.997 1500 E CA -0.185 56.218 56.400 0.006 0.000 1.020 1500 E CB -0.560 29.142 29.700 0.003 0.000 1.052 1500 E HN 0.779 nan 8.360 nan 0.000 0.465 1501 C N 1.987 121.294 119.300 0.012 0.000 2.648 1501 C HA 0.623 5.069 4.460 -0.024 0.000 0.419 1501 C C 1.512 176.509 174.990 0.011 0.000 1.352 1501 C CA 0.324 59.350 59.018 0.013 0.000 1.816 1501 C CB -0.219 27.532 27.740 0.018 0.000 2.598 1501 C HN 0.736 nan 8.230 nan 0.000 0.598 1502 T N 4.967 119.528 114.554 0.011 0.000 2.888 1502 T HA 0.397 4.732 4.350 -0.024 0.000 0.301 1502 T C -1.951 172.755 174.700 0.010 0.000 1.001 1502 T CA -0.767 61.339 62.100 0.009 0.000 1.147 1502 T CB -0.304 68.569 68.868 0.009 0.000 0.931 1502 T HN 0.504 nan 8.240 nan 0.000 0.541 1503 P HA 0.425 nan 4.420 nan 0.000 0.267 1503 P C 0.305 177.610 177.300 0.009 0.000 1.205 1503 P CA -0.459 62.647 63.100 0.009 0.000 0.765 1503 P CB 0.132 31.837 31.700 0.008 0.000 0.828 1504 L N 2.926 124.156 121.223 0.010 0.000 2.426 1504 L HA 0.387 4.712 4.340 -0.024 0.000 0.271 1504 L C 1.131 178.006 176.870 0.008 0.000 1.169 1504 L CA -0.471 54.375 54.840 0.010 0.000 0.836 1504 L CB -0.814 41.252 42.059 0.011 0.000 1.112 1504 L HN 0.628 nan 8.230 nan 0.000 0.465 1505 S N 2.049 117.754 115.700 0.008 0.000 2.608 1505 S HA 0.450 4.905 4.470 -0.024 0.000 0.261 1505 S C 1.588 176.192 174.600 0.007 0.000 1.314 1505 S CA 0.333 58.537 58.200 0.007 0.000 0.992 1505 S CB 0.567 63.771 63.200 0.006 0.000 0.935 1505 S HN 1.683 nan 8.310 nan 0.000 0.564 1506 K N 0.170 120.573 120.400 0.006 0.000 2.103 1506 K HA -0.047 4.258 4.320 -0.024 0.000 0.207 1506 K C 2.104 178.707 176.600 0.006 0.000 1.048 1506 K CA 2.432 58.722 56.287 0.006 0.000 0.930 1506 K CB -2.248 30.255 32.500 0.005 0.000 0.716 1506 K HN 0.922 nan 8.250 nan 0.000 0.444 1507 D N 0.739 121.143 120.400 0.006 0.000 2.123 1507 D HA -0.118 4.508 4.640 -0.024 0.000 0.200 1507 D C 2.085 178.389 176.300 0.007 0.000 0.976 1507 D CA 1.178 55.181 54.000 0.006 0.000 0.831 1507 D CB -0.299 40.505 40.800 0.006 0.000 0.974 1507 D HN 0.779 nan 8.370 nan 0.000 0.469 1508 E N -0.428 119.777 120.200 0.008 0.000 2.085 1508 E HA -0.110 4.225 4.350 -0.024 0.000 0.194 1508 E C 2.889 179.495 176.600 0.010 0.000 0.994 1508 E CA 1.664 58.070 56.400 0.009 0.000 0.801 1508 E CB -0.244 29.461 29.700 0.010 0.000 0.743 1508 E HN 0.517 nan 8.360 nan 0.000 0.453 1509 R N 0.949 121.454 120.500 0.009 0.000 2.091 1509 R HA -0.014 4.311 4.340 -0.024 0.000 0.238 1509 R C 2.293 178.598 176.300 0.009 0.000 1.136 1509 R CA 1.719 57.825 56.100 0.009 0.000 0.959 1509 R CB -1.567 28.738 30.300 0.008 0.000 0.856 1509 R HN 0.279 nan 8.270 nan 0.000 0.437 1510 A N 0.681 123.506 122.820 0.008 0.000 1.972 1510 A HA -0.216 4.090 4.320 -0.024 0.000 0.219 1510 A C 2.290 179.879 177.584 0.008 0.000 1.169 1510 A CA 1.614 53.655 52.037 0.007 0.000 0.635 1510 A CB -0.287 18.717 19.000 0.006 0.000 0.810 1510 A HN 0.719 nan 8.150 nan 0.000 0.446 1511 Q N -2.080 117.725 119.800 0.009 0.000 2.369 1511 Q HA 0.202 4.527 4.340 -0.024 0.000 0.206 1511 Q C 1.283 177.289 176.000 0.011 0.000 0.963 1511 Q CA 0.663 56.472 55.803 0.009 0.000 0.894 1511 Q CB 0.039 28.783 28.738 0.009 0.000 0.965 1511 Q HN 0.893 nan 8.270 nan 0.000 0.475 1512 G N 0.318 109.125 108.800 0.012 0.000 2.192 1512 G HA2 -0.183 3.762 3.960 -0.024 0.000 0.193 1512 G HA3 -0.183 3.762 3.960 -0.024 0.000 0.193 1512 G C -0.276 174.633 174.900 0.016 0.000 0.999 1512 G CA -0.510 44.598 45.100 0.013 0.000 0.659 1512 G HN 0.201 nan 8.290 nan 0.000 0.503 1513 E N 0.762 120.971 120.200 0.015 0.000 2.414 1513 E HA 0.203 4.538 4.350 -0.024 0.000 0.263 1513 E C 0.422 177.033 176.600 0.018 0.000 1.000 1513 E CA 0.066 56.476 56.400 0.016 0.000 0.914 1513 E CB 0.896 30.605 29.700 0.015 0.000 0.948 1513 E HN 0.211 nan 8.360 nan 0.000 0.444 1514 I N 2.057 122.640 120.570 0.022 0.000 2.365 1514 I HA 0.163 4.319 4.170 -0.024 0.000 0.291 1514 I C 0.489 176.621 176.117 0.024 0.000 1.004 1514 I CA -0.573 60.742 61.300 0.025 0.000 1.311 1514 I CB 0.685 38.704 38.000 0.031 0.000 1.401 1514 I HN 0.368 nan 8.210 nan 0.000 0.491 1515 A N 4.816 127.650 122.820 0.023 0.000 2.289 1515 A HA 0.419 4.724 4.320 -0.024 0.000 0.298 1515 A C 0.546 178.147 177.584 0.028 0.000 1.208 1515 A CA -0.236 51.814 52.037 0.023 0.000 0.845 1515 A CB 0.165 19.176 19.000 0.018 0.000 1.125 1515 A HN 0.941 nan 8.150 nan 0.000 0.517 1516 C N 2.414 121.733 119.300 0.031 0.000 3.873 1516 C HA -0.089 4.357 4.460 -0.024 0.000 0.302 1516 C C 1.416 176.436 174.990 0.050 0.000 1.266 1516 C CA 0.449 59.491 59.018 0.040 0.000 2.185 1516 C CB -2.359 25.406 27.740 0.043 0.000 1.380 1516 C HN 1.374 nan 8.230 nan 0.000 0.623 1517 G N 0.467 109.295 108.800 0.047 0.000 3.022 1517 G HA2 0.554 4.500 3.960 -0.024 0.000 0.157 1517 G HA3 0.554 4.500 3.960 -0.024 0.000 0.157 1517 G C 0.921 175.857 174.900 0.060 0.000 1.468 1517 G CA 0.912 46.045 45.100 0.055 0.000 1.058 1517 G HN 0.851 nan 8.290 nan 0.000 0.581 1518 E N -1.139 119.094 120.200 0.055 0.000 2.171 1518 E HA -0.039 4.296 4.350 -0.024 0.000 0.197 1518 E C 1.868 178.493 176.600 0.042 0.000 0.997 1518 E CA 2.269 58.702 56.400 0.054 0.000 0.810 1518 E CB -1.323 28.404 29.700 0.046 0.000 0.738 1518 E HN 0.717 nan 8.360 nan 0.000 0.467 1519 D N -1.092 119.329 120.400 0.035 0.000 2.349 1519 D HA 0.240 4.865 4.640 -0.024 0.000 0.214 1519 D C 0.986 177.300 176.300 0.024 0.000 1.063 1519 D CA 0.421 54.436 54.000 0.024 0.000 0.847 1519 D CB -1.102 39.709 40.800 0.019 0.000 0.933 1519 D HN 0.647 nan 8.370 nan 0.000 0.513 1520 C N 0.295 119.616 119.300 0.035 0.000 2.633 1520 C HA 0.476 4.922 4.460 -0.024 0.000 0.415 1520 C C 2.563 177.568 174.990 0.025 0.000 1.393 1520 C CA 0.435 59.474 59.018 0.035 0.000 1.700 1520 C CB -0.864 26.909 27.740 0.054 0.000 2.541 1520 C HN 0.750 nan 8.230 nan 0.000 0.603 1521 L N 5.083 126.314 121.223 0.013 0.000 2.191 1521 L HA -0.088 4.237 4.340 -0.024 0.000 0.212 1521 L C 2.110 178.975 176.870 -0.008 0.000 1.103 1521 L CA 2.617 57.456 54.840 -0.003 0.000 0.769 1521 L CB -1.925 40.131 42.059 -0.005 0.000 0.908 1521 L HN 0.961 nan 8.230 nan 0.000 0.438 1522 N N -1.137 117.571 118.700 0.014 0.000 2.092 1522 N HA -0.169 4.556 4.740 -0.024 0.000 0.189 1522 N C 2.083 177.608 175.510 0.025 0.000 1.040 1522 N CA 1.007 54.068 53.050 0.018 0.000 0.845 1522 N CB -0.187 38.328 38.487 0.047 0.000 1.017 1522 N HN 0.575 nan 8.380 nan 0.000 0.426 1523 R N 1.424 121.987 120.500 0.105 0.000 2.140 1523 R HA -0.158 4.168 4.340 -0.024 0.000 0.250 1523 R C 1.999 178.297 176.300 -0.004 0.000 1.150 1523 R CA 1.237 57.438 56.100 0.168 0.000 0.966 1523 R CB -0.473 29.950 30.300 0.204 0.000 0.869 1523 R HN 0.271 nan 8.270 nan 0.000 0.445 1524 L N 0.375 121.586 121.223 -0.021 0.000 2.447 1524 L HA -0.157 4.169 4.340 -0.024 0.000 0.225 1524 L C 1.451 178.239 176.870 -0.137 0.000 1.148 1524 L CA 0.860 55.663 54.840 -0.062 0.000 0.808 1524 L CB 0.020 42.058 42.059 -0.036 0.000 0.928 1524 L HN 0.343 nan 8.230 nan 0.000 0.448 1525 L N -0.975 120.132 121.223 -0.192 0.000 3.184 1525 L HA 0.211 4.537 4.340 -0.024 0.000 0.283 1525 L C 0.352 176.967 176.870 -0.425 0.000 1.218 1525 L CA -0.284 54.410 54.840 -0.243 0.000 1.028 1525 L CB 0.465 42.427 42.059 -0.162 0.000 1.400 1525 L HN 0.214 nan 8.230 nan 0.000 0.591 1526 M N 0.555 119.734 119.600 -0.702 0.000 2.297 1526 M HA -0.206 4.260 4.480 -0.024 0.000 0.200 1526 M C -0.721 175.063 176.300 -0.860 0.000 0.414 1526 M CA 1.082 55.445 55.300 -1.563 0.000 0.449 1526 M CB -1.852 29.740 32.600 -1.679 0.000 1.436 1526 M HN 0.116 nan 8.290 nan 0.000 0.912 1527 I N -0.010 120.355 120.570 -0.342 0.000 2.406 1527 I HA 0.332 4.488 4.170 -0.024 0.000 0.290 1527 I C 0.648 176.898 176.117 0.221 0.000 0.999 1527 I CA -0.647 60.637 61.300 -0.026 0.000 1.124 1527 I CB 1.734 39.703 38.000 -0.052 0.000 1.289 1527 I HN 0.158 nan 8.210 nan 0.000 0.441 1528 E N 3.886 124.243 120.200 0.263 0.000 2.343 1528 E HA 0.259 4.595 4.350 -0.024 0.000 0.269 1528 E C -0.763 175.891 176.600 0.090 0.000 1.047 1528 E CA -0.592 55.922 56.400 0.190 0.000 0.874 1528 E CB 1.471 31.226 29.700 0.092 0.000 1.033 1528 E HN 0.559 nan 8.360 nan 0.000 0.409 1529 C N 2.166 121.508 119.300 0.071 0.000 2.700 1529 C HA 0.132 4.577 4.460 -0.024 0.000 0.397 1529 C C 1.320 176.327 174.990 0.028 0.000 1.301 1529 C CA -0.402 58.641 59.018 0.042 0.000 2.219 1529 C CB -0.163 27.599 27.740 0.037 0.000 2.699 1529 C HN 0.761 nan 8.230 nan 0.000 0.669 1530 S N 1.037 116.749 115.700 0.020 0.000 2.719 1530 S HA 0.278 4.733 4.470 -0.024 0.000 0.285 1530 S C 1.197 175.804 174.600 0.012 0.000 1.137 1530 S CA 0.118 58.327 58.200 0.015 0.000 1.012 1530 S CB 0.725 63.931 63.200 0.010 0.000 1.134 1530 S HN 1.020 nan 8.310 nan 0.000 0.544 1531 S N -0.008 115.698 115.700 0.010 0.000 2.423 1531 S HA -0.188 4.267 4.470 -0.024 0.000 0.238 1531 S C 1.834 176.439 174.600 0.008 0.000 1.028 1531 S CA 1.294 59.499 58.200 0.008 0.000 1.000 1531 S CB -1.146 62.058 63.200 0.007 0.000 0.797 1531 S HN 1.150 nan 8.310 nan 0.000 0.487 1532 R N -0.105 120.399 120.500 0.008 0.000 2.334 1532 R HA 0.382 4.708 4.340 -0.024 0.000 0.220 1532 R C 0.917 177.222 176.300 0.008 0.000 0.917 1532 R CA 0.343 56.447 56.100 0.007 0.000 1.073 1532 R CB -1.856 28.447 30.300 0.005 0.000 1.056 1532 R HN 0.658 nan 8.270 nan 0.000 0.506 1533 C N 1.708 121.014 119.300 0.010 0.000 2.550 1533 C HA 0.104 4.549 4.460 -0.024 0.000 0.406 1533 C C -0.591 174.405 174.990 0.010 0.000 1.366 1533 C CA -0.815 58.210 59.018 0.012 0.000 1.712 1533 C CB 1.021 28.771 27.740 0.016 0.000 2.613 1533 C HN 0.570 nan 8.230 nan 0.000 0.608 1534 P HA -0.126 nan 4.420 nan 0.000 0.218 1534 P C 0.604 177.910 177.300 0.010 0.000 1.146 1534 P CA 1.850 64.956 63.100 0.009 0.000 0.813 1534 P CB -0.156 31.550 31.700 0.009 0.000 0.778 1535 N N -1.445 117.262 118.700 0.012 0.000 2.336 1535 N HA 0.166 4.891 4.740 -0.024 0.000 0.189 1535 N C 1.293 176.809 175.510 0.010 0.000 1.113 1535 N CA 0.553 53.610 53.050 0.012 0.000 0.858 1535 N CB 0.139 38.635 38.487 0.014 0.000 0.970 1535 N HN 0.074 nan 8.380 nan 0.000 0.471 1536 G N 1.710 110.515 108.800 0.010 0.000 2.629 1536 G HA2 -0.414 3.532 3.960 -0.024 0.000 0.313 1536 G HA3 -0.414 3.532 3.960 -0.024 0.000 0.313 1536 G C 0.482 175.386 174.900 0.007 0.000 1.217 1536 G CA 0.694 45.799 45.100 0.008 0.000 0.994 1536 G HN 0.248 nan 8.290 nan 0.000 0.549 1537 D N 0.127 120.530 120.400 0.006 0.000 2.218 1537 D HA -0.010 4.615 4.640 -0.024 0.000 0.204 1537 D C 2.441 178.744 176.300 0.005 0.000 0.976 1537 D CA 2.428 56.430 54.000 0.004 0.000 0.853 1537 D CB -0.643 40.159 40.800 0.003 0.000 0.939 1537 D HN 0.821 nan 8.370 nan 0.000 0.481 1538 Y N 0.700 121.004 120.300 0.007 0.000 2.439 1538 Y HA 0.014 4.550 4.550 -0.024 0.000 0.292 1538 Y C 1.708 177.614 175.900 0.010 0.000 1.130 1538 Y CA 0.264 58.369 58.100 0.008 0.000 1.254 1538 Y CB -1.118 37.347 38.460 0.009 0.000 1.000 1538 Y HN 0.068 nan 8.280 nan 0.000 0.554 1539 C N 3.497 122.804 119.300 0.011 0.000 2.106 1539 C HA 0.175 4.621 4.460 -0.024 0.000 0.402 1539 C C 2.258 177.254 174.990 0.011 0.000 1.548 1539 C CA 0.817 59.843 59.018 0.014 0.000 1.432 1539 C CB -1.577 26.172 27.740 0.015 0.000 2.584 1539 C HN 0.788 nan 8.230 nan 0.000 0.604 1540 S N 2.920 118.630 115.700 0.016 0.000 2.593 1540 S HA -0.026 4.429 4.470 -0.024 0.000 0.217 1540 S C 0.832 175.434 174.600 0.003 0.000 0.966 1540 S CA 0.636 58.843 58.200 0.012 0.000 0.914 1540 S CB -0.375 62.839 63.200 0.024 0.000 0.776 1540 S HN 0.876 nan 8.310 nan 0.000 0.523 1541 N N 1.801 120.509 118.700 0.013 0.000 2.558 1541 N HA 0.230 4.955 4.740 -0.024 0.000 0.281 1541 N C 0.063 175.568 175.510 -0.009 0.000 1.219 1541 N CA -0.298 52.761 53.050 0.015 0.000 0.942 1541 N CB -0.029 38.505 38.487 0.080 0.000 1.241 1541 N HN 0.219 nan 8.380 nan 0.000 0.511 1542 R N 0.248 120.726 120.500 -0.038 0.000 2.698 1542 R HA 0.256 4.582 4.340 -0.024 0.000 0.422 1542 R C 0.709 176.970 176.300 -0.065 0.000 1.073 1542 R CA -0.145 55.935 56.100 -0.033 0.000 1.054 1542 R CB 0.383 30.678 30.300 -0.009 0.000 1.373 1542 R HN 0.239 nan 8.270 nan 0.000 0.593 1543 R N -0.333 120.071 120.500 -0.159 0.000 2.075 1543 R HA -0.000 4.325 4.340 -0.024 0.000 0.232 1543 R C 1.268 177.408 176.300 -0.268 0.000 1.126 1543 R CA 1.394 57.342 56.100 -0.253 0.000 0.963 1543 R CB -0.143 29.877 30.300 -0.468 0.000 0.858 1543 R HN 0.050 nan 8.270 nan 0.000 0.435 1544 F N 1.613 121.261 119.950 -0.504 0.000 2.075 1544 F HA -0.206 4.313 4.527 -0.014 0.000 0.297 1544 F C 2.571 178.336 175.800 -0.059 0.000 1.113 1544 F CA 1.548 59.403 58.000 -0.242 0.000 1.218 1544 F CB -0.511 38.372 39.000 -0.194 0.000 0.984 1544 F HN 0.007 nan 8.300 nan 0.000 0.472 1545 Q N -0.391 119.484 119.800 0.125 0.000 2.084 1545 Q HA -0.145 4.180 4.340 -0.024 0.000 0.202 1545 Q C 1.841 177.861 176.000 0.032 0.000 0.978 1545 Q CA 1.395 57.243 55.803 0.076 0.000 0.844 1545 Q CB -0.226 28.539 28.738 0.046 0.000 0.898 1545 Q HN 0.360 nan 8.270 nan 0.000 0.426 1546 R N 0.609 121.107 120.500 -0.003 0.000 2.356 1546 R HA 0.080 4.406 4.340 -0.024 0.000 0.234 1546 R C -0.405 175.838 176.300 -0.095 0.000 0.929 1546 R CA -0.040 56.039 56.100 -0.035 0.000 1.084 1546 R CB 0.218 30.496 30.300 -0.036 0.000 1.105 1546 R HN 0.075 nan 8.270 nan 0.000 0.515 1547 K N 1.222 121.557 120.400 -0.109 0.000 3.311 1547 K HA -0.238 4.067 4.320 -0.024 0.000 0.270 1547 K C -0.686 175.584 176.600 -0.549 0.000 0.927 1547 K CA 0.620 56.666 56.287 -0.401 0.000 0.706 1547 K CB -1.118 31.102 32.500 -0.466 0.000 1.418 1547 K HN 0.388 nan 8.250 nan 0.000 0.459 1548 Q N 1.086 120.802 119.800 -0.140 0.000 3.184 1548 Q HA 0.054 4.379 4.340 -0.024 0.000 0.288 1548 Q C -0.350 175.689 176.000 0.066 0.000 1.412 1548 Q CA -0.042 55.732 55.803 -0.048 0.000 0.991 1548 Q CB -0.059 28.688 28.738 0.015 0.000 1.688 1548 Q HN 0.456 nan 8.270 nan 0.000 0.554 1549 H N -0.164 118.873 119.070 -0.056 0.000 2.690 1549 H HA 0.297 4.837 4.556 -0.026 0.000 0.365 1549 H C 0.424 175.628 175.328 -0.206 0.000 1.142 1549 H CA -0.650 55.231 56.048 -0.277 0.000 1.417 1549 H CB 0.734 30.333 29.762 -0.272 0.000 1.446 1549 H HN 0.506 nan 8.280 nan 0.000 0.599 1550 A N 1.580 124.311 122.820 -0.148 0.000 2.406 1550 A HA -0.015 4.290 4.320 -0.024 0.000 0.243 1550 A C 0.098 177.644 177.584 -0.064 0.000 1.082 1550 A CA -0.370 51.605 52.037 -0.104 0.000 0.786 1550 A CB 0.128 19.041 19.000 -0.145 0.000 1.029 1550 A HN 0.803 nan 8.150 nan 0.000 0.495 1551 D N 0.291 120.666 120.400 -0.041 0.000 2.339 1551 D HA 0.400 5.025 4.640 -0.024 0.000 0.241 1551 D C -0.392 175.889 176.300 -0.031 0.000 1.183 1551 D CA 0.310 54.294 54.000 -0.026 0.000 0.859 1551 D CB 0.511 41.303 40.800 -0.014 0.000 1.067 1551 D HN 0.681 nan 8.370 nan 0.000 0.484 1552 V N 0.594 120.489 119.914 -0.032 0.000 3.049 1552 V HA 0.709 4.814 4.120 -0.024 0.000 0.309 1552 V C -0.610 175.480 176.094 -0.007 0.000 1.148 1552 V CA -0.886 61.397 62.300 -0.028 0.000 0.990 1552 V CB 1.985 33.775 31.823 -0.054 0.000 1.039 1552 V HN 0.398 nan 8.190 nan 0.000 0.430 1553 E N 1.555 121.761 120.200 0.009 0.000 2.263 1553 E HA 0.744 5.080 4.350 -0.024 0.000 0.264 1553 E C -1.341 175.291 176.600 0.053 0.000 0.923 1553 E CA -0.974 55.447 56.400 0.035 0.000 0.802 1553 E CB 2.572 32.294 29.700 0.036 0.000 1.228 1553 E HN 0.683 nan 8.360 nan 0.000 0.417 1554 V N 2.512 122.478 119.914 0.086 0.000 2.427 1554 V HA 0.422 4.528 4.120 -0.024 0.000 0.286 1554 V C -0.506 175.721 176.094 0.222 0.000 1.034 1554 V CA -0.471 61.884 62.300 0.092 0.000 0.893 1554 V CB 1.027 32.850 31.823 0.001 0.000 0.982 1554 V HN 0.492 nan 8.190 nan 0.000 0.452 1555 I N 4.240 124.967 120.570 0.262 0.000 2.686 1555 I HA 0.459 4.615 4.170 -0.024 0.000 0.295 1555 I C -0.867 175.206 176.117 -0.074 0.000 1.114 1555 I CA -0.549 60.834 61.300 0.139 0.000 1.038 1555 I CB 2.072 40.094 38.000 0.037 0.000 1.238 1555 I HN 0.548 nan 8.210 nan 0.000 0.420 1556 L N 7.060 127.956 121.223 -0.545 0.000 2.315 1556 L HA 0.485 4.810 4.340 -0.024 0.000 0.283 1556 L C 0.436 177.044 176.870 -0.435 0.000 1.089 1556 L CA 0.408 54.669 54.840 -0.964 0.000 0.833 1556 L CB 0.468 41.760 42.059 -1.279 0.000 1.170 1556 L HN 0.806 nan 8.230 nan 0.000 0.442 1557 T N 0.679 115.049 114.554 -0.306 0.000 2.847 1557 T HA 0.504 4.840 4.350 -0.024 0.000 0.279 1557 T C 1.179 175.785 174.700 -0.156 0.000 0.984 1557 T CA 0.115 62.119 62.100 -0.160 0.000 0.988 1557 T CB 0.979 69.808 68.868 -0.065 0.000 1.040 1557 T HN 0.655 nan 8.240 nan 0.000 0.528 1558 E N 0.267 120.398 120.200 -0.115 0.000 2.106 1558 E HA 0.120 4.456 4.350 -0.024 0.000 0.192 1558 E C 1.919 178.442 176.600 -0.128 0.000 0.984 1558 E CA 1.880 58.205 56.400 -0.124 0.000 0.806 1558 E CB -1.035 28.592 29.700 -0.121 0.000 0.750 1558 E HN 1.082 nan 8.360 nan 0.000 0.458 1559 K N -0.506 119.837 120.400 -0.095 0.000 2.603 1559 K HA 0.346 4.651 4.320 -0.024 0.000 0.202 1559 K C 1.477 178.156 176.600 0.132 0.000 1.279 1559 K CA 0.453 56.683 56.287 -0.095 0.000 1.056 1559 K CB -0.034 32.204 32.500 -0.436 0.000 1.062 1559 K HN 0.241 nan 8.250 nan 0.000 0.606 1560 K N -0.251 120.240 120.400 0.150 0.000 2.358 1560 K HA 0.387 4.692 4.320 -0.024 0.000 0.200 1560 K C 0.974 177.740 176.600 0.277 0.000 1.030 1560 K CA 0.288 56.721 56.287 0.243 0.000 1.097 1560 K CB 1.159 33.760 32.500 0.169 0.000 0.862 1560 K HN 0.571 nan 8.250 nan 0.000 0.534 1561 G N 1.372 110.282 108.800 0.185 0.000 2.481 1561 G HA2 -0.258 3.687 3.960 -0.024 0.000 0.230 1561 G HA3 -0.258 3.687 3.960 -0.024 0.000 0.230 1561 G C -1.169 173.729 174.900 -0.002 0.000 1.210 1561 G CA -0.522 44.685 45.100 0.179 0.000 0.936 1561 G HN 0.171 nan 8.290 nan 0.000 0.583 1562 W N 0.863 122.206 121.300 0.071 0.000 2.215 1562 W HA 0.608 5.253 4.660 -0.024 0.000 0.342 1562 W C 0.893 177.453 176.519 0.069 0.000 1.237 1562 W CA 0.956 58.300 57.345 -0.003 0.000 1.283 1562 W CB 1.340 30.687 29.460 -0.187 0.000 1.131 1562 W HN 1.102 nan 8.180 nan 0.000 0.606 1563 G N 0.093 109.044 108.800 0.252 0.000 2.870 1563 G HA2 0.763 4.709 3.960 -0.024 0.000 0.299 1563 G HA3 0.763 4.709 3.960 -0.024 0.000 0.299 1563 G C -2.181 172.822 174.900 0.171 0.000 1.324 1563 G CA -0.976 44.248 45.100 0.205 0.000 0.808 1563 G HN 0.383 nan 8.290 nan 0.000 0.535 1564 L N 0.193 121.487 121.223 0.118 0.000 2.401 1564 L HA 0.729 5.054 4.340 -0.024 0.000 0.266 1564 L C -0.268 176.621 176.870 0.032 0.000 0.991 1564 L CA -0.988 53.896 54.840 0.074 0.000 0.818 1564 L CB 2.617 44.711 42.059 0.058 0.000 1.321 1564 L HN 0.883 nan 8.230 nan 0.000 0.413 1565 R N 2.040 122.551 120.500 0.018 0.000 2.771 1565 R HA 0.838 5.164 4.340 -0.024 0.000 0.274 1565 R C -1.036 175.260 176.300 -0.006 0.000 0.987 1565 R CA -0.797 55.304 56.100 0.003 0.000 0.908 1565 R CB 1.807 32.109 30.300 0.004 0.000 1.213 1565 R HN 0.536 nan 8.270 nan 0.000 0.468 1566 A N 1.273 124.086 122.820 -0.012 0.000 2.488 1566 A HA 0.469 4.774 4.320 -0.024 0.000 0.249 1566 A C 0.814 178.393 177.584 -0.009 0.000 1.083 1566 A CA 0.162 52.190 52.037 -0.015 0.000 0.768 1566 A CB 0.368 19.360 19.000 -0.012 0.000 1.017 1566 A HN 0.958 nan 8.150 nan 0.000 0.496 1567 A N 1.883 124.697 122.820 -0.010 0.000 2.252 1567 A HA 0.568 4.873 4.320 -0.024 0.000 0.213 1567 A C 1.148 178.729 177.584 -0.005 0.000 1.188 1567 A CA 1.362 53.395 52.037 -0.005 0.000 0.863 1567 A CB -0.240 18.758 19.000 -0.003 0.000 0.893 1567 A HN 1.401 nan 8.150 nan 0.000 0.495 1568 K N 0.080 120.476 120.400 -0.006 0.000 2.480 1568 K HA 0.557 4.863 4.320 -0.024 0.000 0.258 1568 K C -1.438 175.161 176.600 -0.002 0.000 0.990 1568 K CA -0.674 55.611 56.287 -0.003 0.000 0.857 1568 K CB 0.182 32.681 32.500 -0.003 0.000 1.384 1568 K HN 0.060 nan 8.250 nan 0.000 0.446 1569 D N 1.617 122.018 120.400 0.002 0.000 2.586 1569 D HA 0.132 4.757 4.640 -0.024 0.000 0.234 1569 D C -0.321 175.983 176.300 0.007 0.000 1.132 1569 D CA 0.584 54.587 54.000 0.005 0.000 0.860 1569 D CB 0.069 40.873 40.800 0.008 0.000 1.159 1569 D HN 0.414 nan 8.370 nan 0.000 0.490 1570 L N 5.337 126.565 121.223 0.009 0.000 2.298 1570 L HA 0.371 4.697 4.340 -0.024 0.000 0.284 1570 L C -2.109 174.779 176.870 0.029 0.000 1.013 1570 L CA -2.042 52.806 54.840 0.014 0.000 0.824 1570 L CB 1.645 43.706 42.059 0.003 0.000 1.221 1570 L HN 0.114 nan 8.230 nan 0.000 0.418 1571 P HA 0.001 nan 4.420 nan 0.000 0.271 1571 P C -0.073 177.268 177.300 0.068 0.000 1.233 1571 P CA -0.274 62.856 63.100 0.049 0.000 0.789 1571 P CB 0.629 32.361 31.700 0.052 0.000 0.951 1572 S N 1.631 117.375 115.700 0.074 0.000 2.549 1572 S HA 0.057 4.512 4.470 -0.024 0.000 0.286 1572 S C 0.763 175.440 174.600 0.129 0.000 1.314 1572 S CA 0.270 58.527 58.200 0.096 0.000 1.062 1572 S CB -1.146 62.104 63.200 0.084 0.000 0.865 1572 S HN 0.637 nan 8.310 nan 0.000 0.498 1573 N N 2.229 121.037 118.700 0.179 0.000 2.815 1573 N HA -0.148 4.577 4.740 -0.024 0.000 0.248 1573 N C -0.839 174.857 175.510 0.309 0.000 1.110 1573 N CA 1.062 54.271 53.050 0.264 0.000 0.699 1573 N CB -1.721 36.891 38.487 0.208 0.000 1.040 1573 N HN 0.591 nan 8.380 nan 0.000 0.555 1574 T N 1.200 115.895 114.554 0.234 0.000 2.806 1574 T HA 0.322 4.657 4.350 -0.024 0.000 0.290 1574 T C 0.123 174.882 174.700 0.100 0.000 0.966 1574 T CA -0.477 61.721 62.100 0.163 0.000 1.060 1574 T CB 0.514 69.424 68.868 0.071 0.000 0.927 1574 T HN 0.218 nan 8.240 nan 0.000 0.485 1575 F N 4.542 124.379 119.950 -0.188 0.000 2.543 1575 F HA 0.245 4.760 4.527 -0.020 0.000 0.375 1575 F C 0.764 176.298 175.800 -0.443 0.000 1.075 1575 F CA -0.227 57.349 58.000 -0.707 0.000 1.225 1575 F CB 0.230 38.855 39.000 -0.626 0.000 1.099 1575 F HN 0.332 nan 8.300 nan 0.000 0.561 1576 V N 5.705 125.036 119.914 -0.972 0.000 2.484 1576 V HA 0.229 4.334 4.120 -0.024 0.000 0.236 1576 V C 0.359 175.815 176.094 -1.063 0.000 1.062 1576 V CA 0.332 62.215 62.300 -0.695 0.000 1.081 1576 V CB -0.285 31.355 31.823 -0.304 0.000 0.751 1576 V HN 0.679 nan 8.190 nan 0.000 0.484 1577 L N -0.487 119.994 121.223 -1.236 0.000 2.724 1577 L HA 0.364 4.689 4.340 -0.024 0.000 0.258 1577 L C -0.927 175.466 176.870 -0.796 0.000 0.967 1577 L CA -0.414 53.751 54.840 -1.124 0.000 0.891 1577 L CB 2.787 44.468 42.059 -0.629 0.000 1.456 1577 L HN 0.192 nan 8.230 nan 0.000 0.416 1578 E N 0.996 120.873 120.200 -0.538 0.000 2.313 1578 E HA 0.101 4.436 4.350 -0.024 0.000 0.276 1578 E C -1.468 175.005 176.600 -0.212 0.000 1.031 1578 E CA -0.441 55.813 56.400 -0.244 0.000 0.857 1578 E CB 0.927 30.612 29.700 -0.025 0.000 1.040 1578 E HN 0.453 nan 8.360 nan 0.000 0.408 1579 Y N 5.001 125.105 120.300 -0.326 0.000 2.640 1579 Y HA 0.151 4.684 4.550 -0.027 0.000 0.355 1579 Y C -0.662 175.160 175.900 -0.130 0.000 1.088 1579 Y CA -0.371 57.557 58.100 -0.286 0.000 1.443 1579 Y CB 0.015 38.219 38.460 -0.426 0.000 1.224 1579 Y HN 0.481 nan 8.280 nan 0.000 0.516 1580 C N 3.399 122.526 119.300 -0.289 0.000 2.365 1580 C HA 0.962 5.407 4.460 -0.024 0.000 0.349 1580 C C 0.851 175.670 174.990 -0.285 0.000 1.191 1580 C CA 0.111 59.026 59.018 -0.172 0.000 2.114 1580 C CB 0.742 28.419 27.740 -0.106 0.000 2.367 1580 C HN 1.070 nan 8.230 nan 0.000 0.530 1581 G N 0.799 109.518 108.800 -0.135 0.000 2.348 1581 G HA2 0.383 4.328 3.960 -0.024 0.000 0.296 1581 G HA3 0.383 4.328 3.960 -0.024 0.000 0.296 1581 G C -1.953 172.911 174.900 -0.060 0.000 1.258 1581 G CA -0.574 44.451 45.100 -0.125 0.000 0.868 1581 G HN 0.665 nan 8.290 nan 0.000 0.488 1582 E N -0.261 119.920 120.200 -0.032 0.000 2.229 1582 E HA 0.455 4.791 4.350 -0.024 0.000 0.283 1582 E C -0.417 176.148 176.600 -0.059 0.000 1.030 1582 E CA -0.338 56.048 56.400 -0.022 0.000 0.836 1582 E CB 2.034 31.754 29.700 0.033 0.000 1.068 1582 E HN 0.240 nan 8.360 nan 0.000 0.401 1583 V N 5.740 125.521 119.914 -0.221 0.000 2.432 1583 V HA 0.253 4.359 4.120 -0.024 0.000 0.275 1583 V C 0.053 176.044 176.094 -0.172 0.000 1.043 1583 V CA -0.386 61.712 62.300 -0.337 0.000 0.925 1583 V CB 0.405 31.655 31.823 -0.956 0.000 0.985 1583 V HN 0.491 nan 8.190 nan 0.000 0.466 1584 L N 4.325 125.522 121.223 -0.044 0.000 2.342 1584 L HA 0.641 4.966 4.340 -0.024 0.000 0.271 1584 L C -0.245 176.641 176.870 0.028 0.000 1.008 1584 L CA -0.974 53.886 54.840 0.034 0.000 0.818 1584 L CB 1.990 44.128 42.059 0.131 0.000 1.296 1584 L HN 0.686 nan 8.230 nan 0.000 0.427 1585 D N -0.959 119.466 120.400 0.041 0.000 2.423 1585 D HA 0.038 4.664 4.640 -0.024 0.000 0.255 1585 D C 1.196 177.526 176.300 0.051 0.000 1.174 1585 D CA -0.303 53.727 54.000 0.049 0.000 1.008 1585 D CB 0.351 41.176 40.800 0.042 0.000 1.101 1585 D HN 0.668 nan 8.370 nan 0.000 0.516 1586 H N -0.076 119.013 119.070 0.033 0.000 2.422 1586 H HA -0.112 4.428 4.556 -0.026 0.000 0.298 1586 H C 0.880 176.266 175.328 0.096 0.000 1.098 1586 H CA 1.349 57.441 56.048 0.073 0.000 1.315 1586 H CB -0.090 29.694 29.762 0.036 0.000 1.382 1586 H HN 0.401 nan 8.280 nan 0.000 0.523 1587 K N 0.735 120.813 120.400 -0.536 0.000 2.062 1587 K HA -0.072 4.233 4.320 -0.024 0.000 0.205 1587 K C 2.337 178.842 176.600 -0.158 0.000 1.051 1587 K CA 1.272 57.334 56.287 -0.376 0.000 0.941 1587 K CB 0.078 32.327 32.500 -0.420 0.000 0.719 1587 K HN 0.418 nan 8.250 nan 0.000 0.440 1588 E N 0.532 120.677 120.200 -0.092 0.000 2.085 1588 E HA -0.208 4.127 4.350 -0.024 0.000 0.194 1588 E C 1.810 178.404 176.600 -0.009 0.000 0.994 1588 E CA 1.291 57.673 56.400 -0.030 0.000 0.801 1588 E CB -0.220 29.490 29.700 0.016 0.000 0.743 1588 E HN 0.234 nan 8.360 nan 0.000 0.453 1589 F N 2.113 121.978 119.950 -0.143 0.000 2.075 1589 F HA -0.195 4.318 4.527 -0.023 0.000 0.297 1589 F C 1.825 177.431 175.800 -0.323 0.000 1.113 1589 F CA 1.616 59.467 58.000 -0.248 0.000 1.218 1589 F CB -0.070 38.756 39.000 -0.290 0.000 0.984 1589 F HN -0.226 nan 8.300 nan 0.000 0.472 1590 K N 0.504 120.607 120.400 -0.495 0.000 2.063 1590 K HA -0.125 4.181 4.320 -0.024 0.000 0.208 1590 K C 2.355 178.732 176.600 -0.372 0.000 1.048 1590 K CA 1.426 57.389 56.287 -0.540 0.000 0.928 1590 K CB -0.667 31.685 32.500 -0.248 0.000 0.713 1590 K HN 0.385 nan 8.250 nan 0.000 0.442 1591 A N 1.505 124.178 122.820 -0.245 0.000 1.902 1591 A HA -0.161 4.144 4.320 -0.024 0.000 0.217 1591 A C 2.013 179.460 177.584 -0.228 0.000 1.181 1591 A CA 1.265 53.195 52.037 -0.180 0.000 0.623 1591 A CB -0.282 18.646 19.000 -0.120 0.000 0.818 1591 A HN 0.120 nan 8.150 nan 0.000 0.443 1592 R N -0.476 119.857 120.500 -0.278 0.000 2.075 1592 R HA -0.069 4.257 4.340 -0.024 0.000 0.232 1592 R C 2.134 178.170 176.300 -0.441 0.000 1.126 1592 R CA 1.399 57.239 56.100 -0.435 0.000 0.963 1592 R CB -1.096 29.104 30.300 -0.167 0.000 0.858 1592 R HN 0.430 nan 8.270 nan 0.000 0.435 1593 V N 1.931 121.658 119.914 -0.311 0.000 2.287 1593 V HA -0.278 3.827 4.120 -0.024 0.000 0.248 1593 V C 2.289 178.409 176.094 0.044 0.000 1.053 1593 V CA 1.879 64.151 62.300 -0.046 0.000 1.027 1593 V CB -0.430 31.153 31.823 -0.399 0.000 0.646 1593 V HN 0.344 nan 8.190 nan 0.000 0.447 1594 K N -0.351 120.003 120.400 -0.078 0.000 2.147 1594 K HA -0.214 4.091 4.320 -0.024 0.000 0.205 1594 K C 2.229 178.840 176.600 0.018 0.000 1.049 1594 K CA 1.553 57.832 56.287 -0.014 0.000 0.936 1594 K CB -0.157 32.315 32.500 -0.047 0.000 0.722 1594 K HN 0.571 nan 8.250 nan 0.000 0.446 1595 E N 0.141 120.307 120.200 -0.057 0.000 2.072 1595 E HA -0.172 4.164 4.350 -0.024 0.000 0.190 1595 E C 1.595 178.293 176.600 0.163 0.000 0.982 1595 E CA 0.994 57.388 56.400 -0.010 0.000 0.803 1595 E CB 0.070 29.698 29.700 -0.119 0.000 0.755 1595 E HN 0.273 nan 8.360 nan 0.000 0.453 1596 Y N 0.309 120.688 120.300 0.133 0.000 2.242 1596 Y HA -0.047 4.488 4.550 -0.026 0.000 0.291 1596 Y C 2.322 178.333 175.900 0.186 0.000 1.137 1596 Y CA 0.679 58.842 58.100 0.105 0.000 1.181 1596 Y CB -1.182 37.278 38.460 -0.001 0.000 0.989 1596 Y HN 0.144 nan 8.280 nan 0.000 0.527 1597 A N 0.217 123.272 122.820 0.392 0.000 1.858 1597 A HA -0.230 4.076 4.320 -0.024 0.000 0.216 1597 A C 2.403 180.097 177.584 0.183 0.000 1.190 1597 A CA 1.875 54.082 52.037 0.283 0.000 0.617 1597 A CB -0.752 18.375 19.000 0.212 0.000 0.827 1597 A HN 0.350 nan 8.150 nan 0.000 0.443 1598 R N -0.333 120.254 120.500 0.145 0.000 2.103 1598 R HA -0.157 4.169 4.340 -0.024 0.000 0.242 1598 R C 1.629 177.995 176.300 0.110 0.000 1.142 1598 R CA 1.773 57.936 56.100 0.105 0.000 0.960 1598 R CB -0.267 30.082 30.300 0.082 0.000 0.858 1598 R HN 0.530 nan 8.270 nan 0.000 0.439 1599 N N 0.810 119.595 118.700 0.141 0.000 2.453 1599 N HA -0.104 4.621 4.740 -0.024 0.000 0.183 1599 N C -0.218 175.362 175.510 0.117 0.000 1.041 1599 N CA 0.947 54.075 53.050 0.130 0.000 0.900 1599 N CB 0.098 38.683 38.487 0.163 0.000 0.961 1599 N HN 0.169 nan 8.380 nan 0.000 0.443 1600 K N -0.369 120.112 120.400 0.136 0.000 3.117 1600 K HA -0.156 4.149 4.320 -0.024 0.000 0.269 1600 K C -0.850 175.823 176.600 0.122 0.000 1.098 1600 K CA 0.130 56.492 56.287 0.125 0.000 0.785 1600 K CB -1.753 30.801 32.500 0.090 0.000 1.242 1600 K HN 0.233 nan 8.250 nan 0.000 0.491 1601 N N 0.090 118.873 118.700 0.138 0.000 2.441 1601 N HA 0.083 4.808 4.740 -0.024 0.000 0.251 1601 N C 1.293 176.891 175.510 0.147 0.000 1.242 1601 N CA -0.022 53.075 53.050 0.079 0.000 0.898 1601 N CB 0.627 39.060 38.487 -0.090 0.000 1.100 1601 N HN -0.004 nan 8.380 nan 0.000 0.443 1602 I N 0.012 120.618 120.570 0.059 0.000 2.729 1602 I HA 0.036 4.191 4.170 -0.024 0.000 0.256 1602 I C 0.567 176.687 176.117 0.006 0.000 1.115 1602 I CA 0.578 61.868 61.300 -0.017 0.000 1.446 1602 I CB -0.692 37.181 38.000 -0.212 0.000 1.176 1602 I HN 0.497 nan 8.210 nan 0.000 0.446 1603 H N -0.366 118.764 119.070 0.100 0.000 2.473 1603 H HA 0.504 5.046 4.556 -0.024 0.000 0.327 1603 H C -1.288 173.895 175.328 -0.241 0.000 1.105 1603 H CA -0.330 55.685 56.048 -0.055 0.000 1.280 1603 H CB 0.871 30.557 29.762 -0.127 0.000 1.450 1603 H HN 0.233 nan 8.280 nan 0.000 0.492 1604 Y N 1.361 121.505 120.300 -0.260 0.000 2.446 1604 Y HA 0.184 4.719 4.550 -0.025 0.000 0.338 1604 Y C -0.245 175.404 175.900 -0.417 0.000 1.055 1604 Y CA -0.642 57.323 58.100 -0.226 0.000 1.101 1604 Y CB 1.164 39.692 38.460 0.112 0.000 1.221 1604 Y HN 0.527 nan 8.280 nan 0.000 0.460 1605 Y N 1.409 121.693 120.300 -0.026 0.000 2.685 1605 Y HA 0.355 4.890 4.550 -0.024 0.000 0.257 1605 Y C -1.225 174.762 175.900 0.146 0.000 1.053 1605 Y CA -0.756 57.364 58.100 0.033 0.000 1.106 1605 Y CB 0.140 38.522 38.460 -0.130 0.000 1.193 1605 Y HN 0.347 nan 8.280 nan 0.000 0.602 1606 F N 2.163 122.363 119.950 0.416 0.000 2.361 1606 F HA 0.509 5.021 4.527 -0.026 0.000 0.364 1606 F C 0.018 175.932 175.800 0.190 0.000 1.117 1606 F CA -1.242 56.985 58.000 0.379 0.000 1.071 1606 F CB 1.278 40.631 39.000 0.588 0.000 1.188 1606 F HN 0.036 nan 8.300 nan 0.000 0.464 1607 M N 4.010 123.760 119.600 0.250 0.000 2.243 1607 M HA 0.736 5.201 4.480 -0.024 0.000 0.324 1607 M C -0.571 175.735 176.300 0.010 0.000 1.031 1607 M CA -0.430 54.871 55.300 0.002 0.000 0.949 1607 M CB 1.356 33.729 32.600 -0.379 0.000 1.615 1607 M HN 0.561 nan 8.290 nan 0.000 0.430 1608 A N 4.438 127.253 122.820 -0.009 0.000 2.548 1608 A HA 0.303 4.608 4.320 -0.024 0.000 0.247 1608 A C 0.176 177.747 177.584 -0.021 0.000 1.067 1608 A CA -0.052 51.963 52.037 -0.037 0.000 0.757 1608 A CB -0.082 18.916 19.000 -0.004 0.000 0.996 1608 A HN 1.060 nan 8.150 nan 0.000 0.504 1609 L N 2.264 123.472 121.223 -0.025 0.000 2.670 1609 L HA 0.437 4.763 4.340 -0.024 0.000 0.177 1609 L C 0.844 177.713 176.870 -0.002 0.000 1.181 1609 L CA 1.651 56.490 54.840 -0.002 0.000 0.856 1609 L CB -0.233 41.831 42.059 0.009 0.000 1.205 1609 L HN 0.858 nan 8.230 nan 0.000 0.506 1610 K N -1.645 118.750 120.400 -0.009 0.000 2.507 1610 K HA 0.411 4.716 4.320 -0.024 0.000 0.284 1610 K C -0.565 176.023 176.600 -0.020 0.000 1.038 1610 K CA -0.211 56.072 56.287 -0.008 0.000 0.903 1610 K CB 0.141 32.646 32.500 0.008 0.000 1.531 1610 K HN -0.011 nan 8.250 nan 0.000 0.430 1611 N N 1.245 119.934 118.700 -0.018 0.000 2.301 1611 N HA -0.028 4.697 4.740 -0.024 0.000 0.267 1611 N C 0.369 175.876 175.510 -0.006 0.000 1.304 1611 N CA 1.230 54.267 53.050 -0.022 0.000 0.851 1611 N CB -0.618 37.857 38.487 -0.021 0.000 1.070 1611 N HN 0.762 nan 8.380 nan 0.000 0.483 1612 D N -0.705 119.688 120.400 -0.011 0.000 3.012 1612 D HA -0.162 4.463 4.640 -0.024 0.000 0.222 1612 D C -0.839 175.477 176.300 0.027 0.000 1.167 1612 D CA 1.810 55.829 54.000 0.032 0.000 0.854 1612 D CB -1.075 39.770 40.800 0.075 0.000 1.107 1612 D HN 0.915 nan 8.370 nan 0.000 0.421 1613 E N -0.254 119.937 120.200 -0.015 0.000 2.265 1613 E HA 0.512 4.847 4.350 -0.024 0.000 0.262 1613 E C -0.482 176.073 176.600 -0.074 0.000 0.889 1613 E CA -0.739 55.647 56.400 -0.024 0.000 0.789 1613 E CB 1.508 31.218 29.700 0.017 0.000 1.221 1613 E HN 0.083 nan 8.360 nan 0.000 0.414 1614 I N 3.270 123.785 120.570 -0.092 0.000 2.465 1614 I HA 0.323 4.478 4.170 -0.024 0.000 0.291 1614 I C -0.402 175.735 176.117 0.034 0.000 1.014 1614 I CA -0.437 60.810 61.300 -0.087 0.000 1.093 1614 I CB 1.614 39.435 38.000 -0.299 0.000 1.267 1614 I HN 0.454 nan 8.210 nan 0.000 0.431 1615 I N 5.040 125.667 120.570 0.094 0.000 2.312 1615 I HA 0.179 4.335 4.170 -0.024 0.000 0.291 1615 I C -0.386 175.915 176.117 0.306 0.000 1.031 1615 I CA -0.115 61.277 61.300 0.154 0.000 1.293 1615 I CB 0.605 38.729 38.000 0.207 0.000 1.403 1615 I HN 0.488 nan 8.210 nan 0.000 0.484 1616 D N 6.319 126.881 120.400 0.270 0.000 2.412 1616 D HA 0.365 4.990 4.640 -0.024 0.000 0.224 1616 D C 0.332 176.657 176.300 0.042 0.000 1.093 1616 D CA -0.437 53.722 54.000 0.265 0.000 0.850 1616 D CB 1.596 42.615 40.800 0.366 0.000 1.046 1616 D HN 0.577 nan 8.370 nan 0.000 0.507 1617 A N 3.315 126.107 122.820 -0.047 0.000 2.579 1617 A HA 0.176 4.481 4.320 -0.024 0.000 0.273 1617 A C 1.450 178.659 177.584 -0.624 0.000 1.363 1617 A CA -0.125 51.690 52.037 -0.370 0.000 0.953 1617 A CB -0.272 18.332 19.000 -0.658 0.000 1.034 1617 A HN 0.567 nan 8.150 nan 0.000 0.536 1618 T N 0.113 114.396 114.554 -0.452 0.000 2.814 1618 T HA -0.120 4.215 4.350 -0.024 0.000 0.254 1618 T C 1.939 176.384 174.700 -0.425 0.000 1.037 1618 T CA 1.639 63.386 62.100 -0.588 0.000 1.143 1618 T CB -0.131 68.362 68.868 -0.627 0.000 0.866 1618 T HN 0.730 nan 8.240 nan 0.000 0.431 1619 Q N 0.597 120.278 119.800 -0.198 0.000 2.331 1619 Q HA 0.198 4.524 4.340 -0.024 0.000 0.203 1619 Q C 0.128 176.089 176.000 -0.065 0.000 0.944 1619 Q CA 0.710 56.462 55.803 -0.084 0.000 0.892 1619 Q CB 0.200 28.952 28.738 0.023 0.000 0.983 1619 Q HN 0.306 nan 8.270 nan 0.000 0.482 1620 K N -0.314 120.015 120.400 -0.118 0.000 2.550 1620 K HA 0.619 4.924 4.320 -0.024 0.000 0.252 1620 K C -0.804 175.699 176.600 -0.161 0.000 0.943 1620 K CA -0.323 55.937 56.287 -0.044 0.000 0.806 1620 K CB 2.349 34.840 32.500 -0.015 0.000 1.289 1620 K HN 0.135 nan 8.250 nan 0.000 0.435 1621 G N 1.435 110.163 108.800 -0.119 0.000 2.335 1621 G HA2 0.216 4.162 3.960 -0.024 0.000 0.291 1621 G HA3 0.216 4.162 3.960 -0.024 0.000 0.291 1621 G C -1.804 172.985 174.900 -0.185 0.000 1.261 1621 G CA -0.603 44.311 45.100 -0.309 0.000 0.871 1621 G HN 0.618 nan 8.290 nan 0.000 0.491 1622 N N -2.225 116.266 118.700 -0.348 0.000 3.201 1622 N HA 0.363 5.088 4.740 -0.024 0.000 0.344 1622 N C 0.990 176.261 175.510 -0.398 0.000 1.465 1622 N CA 0.064 52.994 53.050 -0.200 0.000 0.731 1622 N CB 0.550 38.932 38.487 -0.175 0.000 1.677 1622 N HN 0.507 nan 8.380 nan 0.000 0.631 1623 C N 0.109 119.225 119.300 -0.306 0.000 2.443 1623 C HA -0.025 4.420 4.460 -0.024 0.000 0.290 1623 C C 2.345 177.211 174.990 -0.206 0.000 1.476 1623 C CA 1.142 60.000 59.018 -0.267 0.000 1.772 1623 C CB -2.166 25.408 27.740 -0.276 0.000 1.714 1623 C HN 0.800 nan 8.230 nan 0.000 0.562 1624 S N 2.206 117.744 115.700 -0.271 0.000 2.447 1624 S HA -0.197 4.259 4.470 -0.024 0.000 0.233 1624 S C 1.875 176.437 174.600 -0.063 0.000 1.006 1624 S CA 0.930 59.088 58.200 -0.070 0.000 0.957 1624 S CB -0.568 62.636 63.200 0.007 0.000 0.773 1624 S HN 0.859 nan 8.310 nan 0.000 0.507 1625 R N 0.253 120.452 120.500 -0.502 0.000 2.241 1625 R HA -0.011 4.315 4.340 -0.024 0.000 0.224 1625 R C 0.998 177.158 176.300 -0.232 0.000 1.101 1625 R CA 1.154 56.983 56.100 -0.452 0.000 0.995 1625 R CB -0.867 28.835 30.300 -0.997 0.000 0.870 1625 R HN 0.455 nan 8.270 nan 0.000 0.463 1626 F N 1.206 121.172 119.950 0.027 0.000 2.604 1626 F HA 0.162 4.675 4.527 -0.023 0.000 0.298 1626 F C 1.365 177.256 175.800 0.151 0.000 1.131 1626 F CA -0.048 58.010 58.000 0.098 0.000 1.457 1626 F CB -0.400 38.620 39.000 0.033 0.000 1.095 1626 F HN -0.021 nan 8.300 nan 0.000 0.574 1627 M N 1.376 121.150 119.600 0.290 0.000 2.303 1627 M HA 0.010 4.476 4.480 -0.024 0.000 0.350 1627 M C -0.161 176.376 176.300 0.395 0.000 1.518 1627 M CA 0.644 56.084 55.300 0.233 0.000 1.070 1627 M CB 0.006 32.578 32.600 -0.046 0.000 1.910 1627 M HN 0.079 nan 8.290 nan 0.000 0.458 1628 N N 1.862 120.706 118.700 0.241 0.000 2.482 1628 N HA 0.218 4.943 4.740 -0.024 0.000 0.279 1628 N C -0.857 174.617 175.510 -0.060 0.000 1.182 1628 N CA -0.762 52.369 53.050 0.136 0.000 0.969 1628 N CB 0.627 39.143 38.487 0.047 0.000 1.201 1628 N HN 0.602 nan 8.380 nan 0.000 0.523 1629 H N 0.343 119.030 119.070 -0.638 0.000 2.652 1629 H HA 0.267 4.808 4.556 -0.025 0.000 0.349 1629 H C -0.995 174.080 175.328 -0.423 0.000 1.099 1629 H CA 0.313 55.816 56.048 -0.907 0.000 1.417 1629 H CB 0.977 29.853 29.762 -1.476 0.000 1.457 1629 H HN 0.360 nan 8.280 nan 0.000 0.568 1630 S N 2.656 117.620 115.700 -1.226 0.000 2.564 1630 S HA 0.264 4.719 4.470 -0.024 0.000 0.274 1630 S C 0.402 174.439 174.600 -0.937 0.000 1.124 1630 S CA -0.749 56.857 58.200 -0.990 0.000 0.869 1630 S CB 0.985 63.940 63.200 -0.408 0.000 1.105 1630 S HN 0.788 nan 8.310 nan 0.000 0.472 1631 C N 1.674 120.683 119.300 -0.485 0.000 2.563 1631 C HA 0.397 4.843 4.460 -0.024 0.000 0.268 1631 C C 1.066 175.991 174.990 -0.108 0.000 1.365 1631 C CA -0.104 58.812 59.018 -0.170 0.000 1.754 1631 C CB -1.186 26.525 27.740 -0.047 0.000 1.932 1631 C HN 0.829 nan 8.230 nan 0.000 0.536 1632 E N 1.556 121.678 120.200 -0.129 0.000 3.108 1632 E HA 0.236 4.571 4.350 -0.024 0.000 0.228 1632 E C -2.604 173.954 176.600 -0.070 0.000 1.176 1632 E CA -1.066 55.294 56.400 -0.066 0.000 0.881 1632 E CB 1.089 30.760 29.700 -0.048 0.000 1.354 1632 E HN 0.338 nan 8.360 nan 0.000 0.400 1633 P HA 0.207 nan 4.420 nan 0.000 0.285 1633 P C -0.178 177.129 177.300 0.013 0.000 1.269 1633 P CA -0.420 62.657 63.100 -0.039 0.000 0.844 1633 P CB 1.108 32.800 31.700 -0.014 0.000 1.094 1634 N N -0.601 118.109 118.700 0.018 0.000 2.299 1634 N HA 0.056 4.781 4.740 -0.024 0.000 0.187 1634 N C -0.157 175.398 175.510 0.074 0.000 1.099 1634 N CA 0.112 53.186 53.050 0.040 0.000 0.867 1634 N CB -0.518 37.981 38.487 0.020 0.000 0.974 1634 N HN 0.206 nan 8.380 nan 0.000 0.477 1635 C N 0.195 119.553 119.300 0.096 0.000 2.822 1635 C HA 0.748 5.194 4.460 -0.024 0.000 0.341 1635 C C -0.506 174.638 174.990 0.256 0.000 1.301 1635 C CA -1.029 58.081 59.018 0.153 0.000 1.706 1635 C CB 1.773 29.553 27.740 0.066 0.000 2.178 1635 C HN 0.575 nan 8.230 nan 0.000 0.481 1636 E N -0.398 120.000 120.200 0.331 0.000 2.356 1636 E HA 0.551 4.886 4.350 -0.024 0.000 0.275 1636 E C -0.844 176.033 176.600 0.462 0.000 0.904 1636 E CA -0.369 56.258 56.400 0.379 0.000 0.757 1636 E CB 1.422 31.297 29.700 0.291 0.000 1.232 1636 E HN 0.712 nan 8.360 nan 0.000 0.442 1637 T N 0.600 115.387 114.554 0.388 0.000 2.860 1637 T HA 0.282 4.618 4.350 -0.024 0.000 0.299 1637 T C -0.012 174.870 174.700 0.302 0.000 1.045 1637 T CA -0.484 61.788 62.100 0.288 0.000 1.071 1637 T CB 0.851 69.784 68.868 0.109 0.000 0.985 1637 T HN 0.563 nan 8.240 nan 0.000 0.537 1638 Q N 0.537 120.554 119.800 0.361 0.000 2.309 1638 Q HA 0.345 4.670 4.340 -0.024 0.000 0.273 1638 Q C -1.109 175.113 176.000 0.370 0.000 1.040 1638 Q CA -0.903 55.057 55.803 0.261 0.000 0.834 1638 Q CB 2.716 31.537 28.738 0.138 0.000 1.345 1638 Q HN 0.601 nan 8.270 nan 0.000 0.414 1639 K N 1.858 122.337 120.400 0.132 0.000 2.240 1639 K HA 0.369 4.675 4.320 -0.024 0.000 0.271 1639 K C -1.203 175.330 176.600 -0.111 0.000 1.018 1639 K CA -0.230 56.103 56.287 0.076 0.000 0.874 1639 K CB 1.140 33.640 32.500 -0.000 0.000 1.098 1639 K HN 0.399 nan 8.250 nan 0.000 0.458 1640 W N 1.034 122.195 121.300 -0.231 0.000 2.632 1640 W HA 0.220 4.858 4.660 -0.037 0.000 0.328 1640 W C -0.080 176.228 176.519 -0.353 0.000 1.044 1640 W CA -0.403 56.714 57.345 -0.381 0.000 1.225 1640 W CB 1.900 30.898 29.460 -0.770 0.000 1.396 1640 W HN 0.341 nan 8.180 nan 0.000 0.499 1641 T N 2.904 117.403 114.554 -0.093 0.000 2.743 1641 T HA 0.461 4.796 4.350 -0.024 0.000 0.293 1641 T C -0.597 174.081 174.700 -0.038 0.000 0.945 1641 T CA -0.467 61.589 62.100 -0.073 0.000 1.030 1641 T CB 0.606 69.426 68.868 -0.081 0.000 0.912 1641 T HN 0.120 nan 8.240 nan 0.000 0.483 1642 V N 5.087 124.972 119.914 -0.049 0.000 2.409 1642 V HA 0.352 4.458 4.120 -0.024 0.000 0.290 1642 V C 0.191 176.281 176.094 -0.007 0.000 1.017 1642 V CA -1.097 61.186 62.300 -0.027 0.000 0.841 1642 V CB 0.972 32.770 31.823 -0.042 0.000 1.003 1642 V HN 0.983 nan 8.190 nan 0.000 0.426 1643 N N 4.076 122.774 118.700 -0.003 0.000 2.738 1643 N HA -0.204 4.521 4.740 -0.024 0.000 0.249 1643 N C 1.207 176.708 175.510 -0.014 0.000 1.047 1643 N CA 1.330 54.377 53.050 -0.005 0.000 0.707 1643 N CB -0.882 37.605 38.487 -0.000 0.000 0.937 1643 N HN 1.538 nan 8.380 nan 0.000 0.545 1644 G N -0.619 108.170 108.800 -0.019 0.000 2.166 1644 G HA2 -0.358 3.587 3.960 -0.024 0.000 0.260 1644 G HA3 -0.358 3.587 3.960 -0.024 0.000 0.260 1644 G C -0.129 174.757 174.900 -0.022 0.000 0.986 1644 G CA 0.965 46.051 45.100 -0.024 0.000 0.683 1644 G HN 0.677 nan 8.290 nan 0.000 0.527 1645 Q N -0.689 119.103 119.800 -0.014 0.000 2.353 1645 Q HA 0.697 5.022 4.340 -0.024 0.000 0.268 1645 Q C -0.649 175.358 176.000 0.011 0.000 1.045 1645 Q CA -1.127 54.680 55.803 0.006 0.000 0.811 1645 Q CB 1.390 30.137 28.738 0.015 0.000 1.305 1645 Q HN 0.216 nan 8.270 nan 0.000 0.447 1646 L N 3.548 124.791 121.223 0.033 0.000 2.349 1646 L HA 0.447 4.772 4.340 -0.024 0.000 0.275 1646 L C -0.622 176.276 176.870 0.045 0.000 1.115 1646 L CA 0.585 55.433 54.840 0.014 0.000 0.820 1646 L CB 0.828 42.896 42.059 0.014 0.000 1.135 1646 L HN 0.651 nan 8.230 nan 0.000 0.445 1647 R N 3.114 123.615 120.500 0.002 0.000 2.888 1647 R HA 0.875 5.200 4.340 -0.024 0.000 0.266 1647 R C -1.161 175.231 176.300 0.153 0.000 1.020 1647 R CA -0.915 55.227 56.100 0.071 0.000 0.963 1647 R CB 1.824 32.127 30.300 0.005 0.000 1.197 1647 R HN 0.483 nan 8.270 nan 0.000 0.481 1648 V N 0.484 120.567 119.914 0.282 0.000 2.448 1648 V HA 0.804 4.910 4.120 -0.024 0.000 0.295 1648 V C 0.046 176.350 176.094 0.351 0.000 1.025 1648 V CA -0.414 62.050 62.300 0.273 0.000 0.859 1648 V CB 1.801 33.655 31.823 0.052 0.000 0.988 1648 V HN 0.778 nan 8.190 nan 0.000 0.431 1649 G N 3.107 112.193 108.800 0.476 0.000 2.642 1649 G HA2 0.751 4.697 3.960 -0.024 0.000 0.293 1649 G HA3 0.751 4.697 3.960 -0.024 0.000 0.293 1649 G C -1.436 173.505 174.900 0.068 0.000 1.341 1649 G CA -0.647 44.560 45.100 0.178 0.000 0.916 1649 G HN 0.412 nan 8.290 nan 0.000 0.474 1650 F N -0.165 119.766 119.950 -0.031 0.000 2.404 1650 F HA 0.710 5.226 4.527 -0.019 0.000 0.339 1650 F C -0.325 175.317 175.800 -0.264 0.000 1.105 1650 F CA -0.937 57.025 58.000 -0.063 0.000 1.087 1650 F CB 1.681 40.560 39.000 -0.202 0.000 1.143 1650 F HN 0.152 nan 8.300 nan 0.000 0.491 1651 F N 0.328 120.452 119.950 0.290 0.000 2.557 1651 F HA 0.366 4.876 4.527 -0.028 0.000 0.316 1651 F C 0.200 176.098 175.800 0.162 0.000 1.141 1651 F CA -1.164 56.968 58.000 0.220 0.000 0.922 1651 F CB 1.896 41.054 39.000 0.262 0.000 1.194 1651 F HN 0.469 nan 8.300 nan 0.000 0.443 1652 T N -2.178 112.509 114.554 0.223 0.000 2.903 1652 T HA 0.205 4.540 4.350 -0.024 0.000 0.314 1652 T C 0.925 175.741 174.700 0.193 0.000 1.078 1652 T CA 0.195 62.388 62.100 0.155 0.000 1.114 1652 T CB 1.233 70.157 68.868 0.094 0.000 0.987 1652 T HN 0.795 nan 8.240 nan 0.000 0.548 1653 T N -2.255 112.388 114.554 0.149 0.000 3.010 1653 T HA 0.273 4.609 4.350 -0.024 0.000 0.257 1653 T C 0.345 175.104 174.700 0.099 0.000 1.020 1653 T CA -0.473 61.708 62.100 0.136 0.000 0.938 1653 T CB -0.169 68.776 68.868 0.129 0.000 1.049 1653 T HN 0.950 nan 8.240 nan 0.000 0.522 1654 K N -0.153 120.297 120.400 0.083 0.000 2.469 1654 K HA 0.772 5.078 4.320 -0.024 0.000 0.268 1654 K C -0.718 175.916 176.600 0.056 0.000 1.027 1654 K CA -1.144 55.180 56.287 0.063 0.000 0.893 1654 K CB 0.980 33.508 32.500 0.048 0.000 1.460 1654 K HN 0.000 nan 8.250 nan 0.000 0.449 1655 L N 1.229 122.479 121.223 0.045 0.000 2.597 1655 L HA 0.308 4.634 4.340 -0.024 0.000 0.271 1655 L C 0.063 176.950 176.870 0.028 0.000 1.157 1655 L CA -0.137 54.724 54.840 0.036 0.000 0.928 1655 L CB -0.492 41.585 42.059 0.030 0.000 1.216 1655 L HN 0.446 nan 8.230 nan 0.000 0.481 1656 V N 5.809 125.737 119.914 0.024 0.000 2.364 1656 V HA 0.371 4.476 4.120 -0.024 0.000 0.272 1656 V C -1.963 174.136 176.094 0.009 0.000 1.036 1656 V CA -1.702 60.607 62.300 0.014 0.000 0.880 1656 V CB 1.316 33.146 31.823 0.011 0.000 0.991 1656 V HN 0.930 nan 8.190 nan 0.000 0.460 1657 P HA 0.157 nan 4.420 nan 0.000 0.275 1657 P C 0.054 177.354 177.300 -0.000 0.000 1.228 1657 P CA -0.126 62.977 63.100 0.004 0.000 0.786 1657 P CB 0.642 32.344 31.700 0.003 0.000 0.927 1658 S N 1.885 117.584 115.700 -0.000 0.000 2.599 1658 S HA 0.196 4.652 4.470 -0.024 0.000 0.303 1658 S C 1.588 176.186 174.600 -0.004 0.000 1.267 1658 S CA 1.440 59.638 58.200 -0.002 0.000 1.055 1658 S CB -1.248 61.951 63.200 -0.002 0.000 0.790 1658 S HN 0.902 nan 8.310 nan 0.000 0.500 1659 G N 3.368 112.165 108.800 -0.005 0.000 2.225 1659 G HA2 -0.247 3.699 3.960 -0.024 0.000 0.254 1659 G HA3 -0.247 3.699 3.960 -0.024 0.000 0.254 1659 G C 0.203 175.098 174.900 -0.008 0.000 0.988 1659 G CA 0.267 45.364 45.100 -0.006 0.000 0.625 1659 G HN 1.021 nan 8.290 nan 0.000 0.527 1660 S N 0.685 116.380 115.700 -0.008 0.000 2.565 1660 S HA 0.467 4.923 4.470 -0.024 0.000 0.276 1660 S C 0.292 174.885 174.600 -0.010 0.000 1.326 1660 S CA -0.252 57.941 58.200 -0.010 0.000 1.045 1660 S CB 1.948 65.143 63.200 -0.009 0.000 0.918 1660 S HN 0.553 nan 8.310 nan 0.000 0.505 1661 E N 1.491 121.683 120.200 -0.013 0.000 2.398 1661 E HA 0.143 4.479 4.350 -0.024 0.000 0.263 1661 E C -1.064 175.527 176.600 -0.014 0.000 1.046 1661 E CA -0.238 56.157 56.400 -0.009 0.000 0.908 1661 E CB 0.386 30.079 29.700 -0.011 0.000 0.963 1661 E HN 0.446 nan 8.360 nan 0.000 0.431 1662 L N 3.904 125.119 121.223 -0.013 0.000 2.282 1662 L HA 0.381 4.706 4.340 -0.024 0.000 0.288 1662 L C -0.008 176.845 176.870 -0.027 0.000 1.033 1662 L CA -0.458 54.364 54.840 -0.030 0.000 0.807 1662 L CB 1.452 43.478 42.059 -0.055 0.000 1.209 1662 L HN 0.625 nan 8.230 nan 0.000 0.423 1663 T N -0.102 114.438 114.554 -0.022 0.000 2.903 1663 T HA 0.759 5.095 4.350 -0.024 0.000 0.299 1663 T C -0.693 174.057 174.700 0.084 0.000 1.093 1663 T CA -0.721 61.377 62.100 -0.004 0.000 1.002 1663 T CB 1.964 70.779 68.868 -0.088 0.000 1.127 1663 T HN 0.382 nan 8.240 nan 0.000 0.488 1664 F N -0.583 119.309 119.950 -0.096 0.000 2.629 1664 F HA 0.762 5.276 4.527 -0.021 0.000 0.316 1664 F C -0.960 174.905 175.800 0.109 0.000 1.081 1664 F CA -1.227 56.775 58.000 0.002 0.000 0.954 1664 F CB 1.349 40.358 39.000 0.015 0.000 1.337 1664 F HN 0.510 nan 8.300 nan 0.000 0.474 1665 D N 1.444 121.862 120.400 0.029 0.000 2.325 1665 D HA 0.119 4.745 4.640 -0.024 0.000 0.251 1665 D C 0.334 176.670 176.300 0.060 0.000 1.196 1665 D CA 0.115 54.135 54.000 0.033 0.000 0.866 1665 D CB 0.416 41.284 40.800 0.113 0.000 1.101 1665 D HN 0.691 nan 8.370 nan 0.000 0.476 1666 Y N 1.779 121.980 120.300 -0.165 0.000 2.421 1666 Y HA -0.115 4.422 4.550 -0.022 0.000 0.292 1666 Y C 1.618 177.439 175.900 -0.132 0.000 1.136 1666 Y CA 0.016 57.923 58.100 -0.322 0.000 1.255 1666 Y CB 0.318 38.554 38.460 -0.372 0.000 0.991 1666 Y HN 0.381 nan 8.280 nan 0.000 0.552 1667 Q N 0.317 120.074 119.800 -0.072 0.000 2.286 1667 Q HA -0.101 4.225 4.340 -0.024 0.000 0.290 1667 Q C -0.234 175.577 176.000 -0.316 0.000 1.049 1667 Q CA 0.584 56.140 55.803 -0.410 0.000 0.923 1667 Q CB -0.055 28.278 28.738 -0.675 0.000 1.183 1667 Q HN 0.497 nan 8.270 nan 0.000 0.383 1668 F N 0.381 120.376 119.950 0.074 0.000 2.748 1668 F HA -0.408 4.104 4.527 -0.025 0.000 0.370 1668 F C 1.251 177.103 175.800 0.087 0.000 0.620 1668 F CA 1.189 59.233 58.000 0.074 0.000 1.233 1668 F CB -1.368 37.670 39.000 0.065 0.000 1.708 1668 F HN 0.756 nan 8.300 nan 0.000 0.298 1669 Q N -0.464 119.465 119.800 0.214 0.000 2.254 1669 Q HA 0.282 4.607 4.340 -0.024 0.000 0.259 1669 Q C 0.561 176.638 176.000 0.130 0.000 0.815 1669 Q CA -0.307 55.603 55.803 0.178 0.000 0.961 1669 Q CB 0.646 29.513 28.738 0.216 0.000 1.140 1669 Q HN 0.211 nan 8.270 nan 0.000 0.502 1670 R N 0.953 121.513 120.500 0.100 0.000 2.393 1670 R HA 0.365 4.690 4.340 -0.024 0.000 0.310 1670 R C -1.574 174.842 176.300 0.194 0.000 0.968 1670 R CA -0.662 55.486 56.100 0.079 0.000 0.867 1670 R CB 1.275 31.442 30.300 -0.221 0.000 1.124 1670 R HN 0.155 nan 8.270 nan 0.000 0.450 1671 Y N 0.198 120.624 120.300 0.209 0.000 2.342 1671 Y HA 0.566 5.102 4.550 -0.024 0.000 0.334 1671 Y C -0.101 176.005 175.900 0.343 0.000 1.067 1671 Y CA -0.290 57.966 58.100 0.260 0.000 1.128 1671 Y CB 1.879 40.545 38.460 0.344 0.000 1.200 1671 Y HN 0.708 nan 8.280 nan 0.000 0.464 1672 G N 3.308 111.831 108.800 -0.461 0.000 2.719 1672 G HA2 0.436 4.382 3.960 -0.024 0.000 0.298 1672 G HA3 0.436 4.382 3.960 -0.024 0.000 0.298 1672 G C -0.026 174.336 174.900 -0.898 0.000 1.433 1672 G CA -0.247 44.556 45.100 -0.496 0.000 1.034 1672 G HN 0.904 nan 8.290 nan 0.000 0.517 1673 K N 0.159 120.110 120.400 -0.748 0.000 2.057 1673 K HA 0.396 4.701 4.320 -0.024 0.000 0.207 1673 K C 1.142 177.544 176.600 -0.331 0.000 1.049 1673 K CA 2.188 58.239 56.287 -0.395 0.000 0.931 1673 K CB -0.903 31.571 32.500 -0.045 0.000 0.714 1673 K HN 1.259 nan 8.250 nan 0.000 0.440 1674 E N -0.105 119.891 120.200 -0.341 0.000 2.204 1674 E HA 0.679 5.015 4.350 -0.024 0.000 0.276 1674 E C 0.020 176.486 176.600 -0.223 0.000 0.974 1674 E CA -0.419 55.850 56.400 -0.218 0.000 0.815 1674 E CB 1.104 30.721 29.700 -0.139 0.000 1.119 1674 E HN 0.999 nan 8.360 nan 0.000 0.393 1675 A N 2.192 124.901 122.820 -0.185 0.000 2.498 1675 A HA 0.461 4.766 4.320 -0.024 0.000 0.239 1675 A C 0.163 177.707 177.584 -0.067 0.000 1.068 1675 A CA 0.093 52.038 52.037 -0.154 0.000 0.766 1675 A CB 0.147 19.015 19.000 -0.221 0.000 1.003 1675 A HN 0.695 nan 8.150 nan 0.000 0.497 1676 Q N 1.091 120.863 119.800 -0.047 0.000 2.353 1676 Q HA 0.285 4.610 4.340 -0.024 0.000 0.268 1676 Q C -0.888 175.043 176.000 -0.115 0.000 1.045 1676 Q CA -0.785 54.974 55.803 -0.072 0.000 0.811 1676 Q CB 2.285 30.945 28.738 -0.129 0.000 1.305 1676 Q HN 0.720 nan 8.270 nan 0.000 0.447 1677 K N 0.882 121.145 120.400 -0.229 0.000 2.451 1677 K HA 0.044 4.349 4.320 -0.024 0.000 0.280 1677 K C -0.315 175.745 176.600 -0.901 0.000 1.020 1677 K CA -0.055 55.893 56.287 -0.566 0.000 1.008 1677 K CB 0.512 32.732 32.500 -0.466 0.000 0.917 1677 K HN 0.522 nan 8.250 nan 0.000 0.478 1678 C N 4.588 123.447 119.300 -0.735 0.000 2.435 1678 C HA 0.358 4.803 4.460 -0.024 0.000 0.375 1678 C C 0.203 174.853 174.990 -0.566 0.000 1.281 1678 C CA -0.653 58.015 59.018 -0.585 0.000 1.963 1678 C CB -0.970 26.598 27.740 -0.287 0.000 2.490 1678 C HN 0.728 nan 8.230 nan 0.000 0.557 1679 F N 5.347 125.241 119.950 -0.094 0.000 2.837 1679 F HA 0.204 4.716 4.527 -0.024 0.000 0.298 1679 F C 1.986 177.736 175.800 -0.084 0.000 1.161 1679 F CA -0.682 57.267 58.000 -0.085 0.000 1.353 1679 F CB -0.890 38.070 39.000 -0.068 0.000 0.951 1679 F HN 0.867 nan 8.300 nan 0.000 0.508 1680 C N -0.818 118.481 119.300 -0.002 0.000 2.457 1680 C HA 0.401 4.847 4.460 -0.024 0.000 0.278 1680 C C 2.277 177.244 174.990 -0.038 0.000 1.309 1680 C CA 0.851 59.834 59.018 -0.057 0.000 1.735 1680 C CB -0.667 26.980 27.740 -0.154 0.000 1.992 1680 C HN 0.782 nan 8.230 nan 0.000 0.493 1681 G N 0.430 109.218 108.800 -0.021 0.000 2.175 1681 G HA2 -0.177 3.768 3.960 -0.024 0.000 0.244 1681 G HA3 -0.177 3.768 3.960 -0.024 0.000 0.244 1681 G C 0.130 175.013 174.900 -0.029 0.000 0.982 1681 G CA 0.337 45.428 45.100 -0.014 0.000 0.641 1681 G HN 0.846 nan 8.290 nan 0.000 0.527 1682 S N 0.273 115.947 115.700 -0.044 0.000 2.585 1682 S HA 0.581 5.037 4.470 -0.024 0.000 0.273 1682 S C 1.787 176.369 174.600 -0.031 0.000 1.339 1682 S CA 0.397 58.573 58.200 -0.041 0.000 1.028 1682 S CB 1.612 64.779 63.200 -0.055 0.000 0.906 1682 S HN 1.416 nan 8.310 nan 0.000 0.528 1683 A N 2.101 124.908 122.820 -0.023 0.000 1.978 1683 A HA -0.084 4.221 4.320 -0.024 0.000 0.220 1683 A C 1.775 179.349 177.584 -0.016 0.000 1.170 1683 A CA 1.793 53.820 52.037 -0.017 0.000 0.636 1683 A CB -1.464 17.529 19.000 -0.012 0.000 0.810 1683 A HN 1.007 nan 8.150 nan 0.000 0.448 1684 N N -1.176 117.514 118.700 -0.018 0.000 2.321 1684 N HA 0.308 5.034 4.740 -0.024 0.000 0.242 1684 N C 0.263 175.762 175.510 -0.018 0.000 1.141 1684 N CA 0.341 53.383 53.050 -0.013 0.000 0.864 1684 N CB -0.967 37.517 38.487 -0.005 0.000 1.100 1684 N HN 0.580 nan 8.380 nan 0.000 0.510 1685 C N 0.641 119.923 119.300 -0.030 0.000 2.563 1685 C HA 0.151 4.597 4.460 -0.024 0.000 0.411 1685 C C 1.738 176.706 174.990 -0.036 0.000 1.386 1685 C CA 0.172 59.165 59.018 -0.041 0.000 1.703 1685 C CB -0.784 26.921 27.740 -0.059 0.000 2.596 1685 C HN 0.704 nan 8.230 nan 0.000 0.605 1686 R N 2.692 123.175 120.500 -0.028 0.000 2.297 1686 R HA 0.181 4.506 4.340 -0.024 0.000 0.197 1686 R C 1.893 178.175 176.300 -0.029 0.000 0.943 1686 R CA 0.814 56.909 56.100 -0.009 0.000 1.038 1686 R CB 0.000 30.303 30.300 0.005 0.000 0.957 1686 R HN 1.157 nan 8.270 nan 0.000 0.484 1687 G N -0.319 108.387 108.800 -0.157 0.000 2.284 1687 G HA2 -0.295 3.650 3.960 -0.024 0.000 0.230 1687 G HA3 -0.295 3.650 3.960 -0.024 0.000 0.230 1687 G C -0.136 174.266 174.900 -0.830 0.000 1.021 1687 G CA -0.013 44.823 45.100 -0.440 0.000 0.619 1687 G HN 0.313 nan 8.290 nan 0.000 0.510 1688 Y N -0.114 120.082 120.300 -0.172 0.000 2.588 1688 Y HA 0.693 5.228 4.550 -0.025 0.000 0.343 1688 Y C 0.194 175.905 175.900 -0.314 0.000 1.065 1688 Y CA -0.985 56.974 58.100 -0.235 0.000 1.038 1688 Y CB 1.550 39.894 38.460 -0.193 0.000 1.297 1688 Y HN 0.478 nan 8.280 nan 0.000 0.467 1689 L N -0.045 121.052 121.223 -0.210 0.000 2.354 1689 L HA 1.114 5.440 4.340 -0.024 0.000 0.264 1689 L C 0.249 176.982 176.870 -0.229 0.000 1.008 1689 L CA -0.700 53.910 54.840 -0.383 0.000 0.819 1689 L CB 1.863 43.525 42.059 -0.662 0.000 1.339 1689 L HN 0.898 nan 8.230 nan 0.000 0.420 1690 G N 0.111 108.776 108.800 -0.225 0.000 2.741 1690 G HA2 0.380 4.326 3.960 -0.024 0.000 0.222 1690 G HA3 0.380 4.326 3.960 -0.024 0.000 0.222 1690 G C -0.102 174.654 174.900 -0.240 0.000 1.364 1690 G CA 0.015 44.982 45.100 -0.221 0.000 0.866 1690 G HN 2.137 nan 8.290 nan 0.000 0.555 1691 G N 0.000 108.612 108.800 -0.314 0.000 5.446 1691 G HA2 0.000 3.945 3.960 -0.024 0.000 0.244 1691 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 1691 G CA 0.000 44.941 45.100 -0.264 0.000 0.502 1691 G HN 0.000 nan 8.290 nan 0.000 0.925