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 2r15_1_A DATA FIRST_RESID 1461 DATA SEQUENCE LSATDLKIQS TAEGIQLYSF VTYYVEDLKV NWSHNGSAIR YSDRVKTGVT DATA SEQUENCE GEQIWLQINE PTPNDKGKYV MELFDGKTGH QKTVDLSGQA YDEAYAEFQR DATA SEQUENCE LKQAAIAEKN RARVLGGLPD VVTIQEGKAL NLTCNVWGDP PPEVSWLKNE DATA SEQUENCE KALAQTDHCN LKFEAGRTAY FTINGVSTAD SGKYGLVVKN KYGSETSDFT DATA SEQUENCE VSVFIPE 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 1461 L HA 0.000 nan 4.340 nan 0.000 0.249 1461 L C 0.000 176.699 176.870 -0.284 0.000 1.165 1461 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 1461 L CB 0.000 41.966 42.059 -0.155 0.000 0.961 1462 S N 3.613 119.179 115.700 -0.223 0.000 2.521 1462 S HA 1.001 5.471 4.470 0.000 0.000 0.295 1462 S C -0.745 173.763 174.600 -0.155 0.000 1.098 1462 S CA 0.275 58.347 58.200 -0.214 0.000 0.999 1462 S CB 1.636 64.795 63.200 -0.068 0.000 1.034 1462 S HN 1.234 nan 8.310 nan 0.000 0.483 1463 A N 2.721 125.480 122.820 -0.102 0.000 2.401 1463 A HA 0.789 5.109 4.320 0.000 0.000 0.310 1463 A C 0.197 177.847 177.584 0.110 0.000 1.075 1463 A CA -0.675 51.383 52.037 0.036 0.000 0.746 1463 A CB 1.147 20.189 19.000 0.070 0.000 1.277 1463 A HN 1.047 nan 8.150 nan 0.000 0.425 1464 T N 0.110 114.748 114.554 0.140 0.000 2.913 1464 T HA 0.358 4.708 4.350 0.000 0.000 0.297 1464 T C -0.158 174.600 174.700 0.096 0.000 1.029 1464 T CA -0.517 61.667 62.100 0.141 0.000 1.104 1464 T CB 0.208 69.213 68.868 0.227 0.000 0.964 1464 T HN 0.527 nan 8.240 nan 0.000 0.532 1465 D N 1.594 122.036 120.400 0.070 0.000 2.571 1465 D HA 0.030 4.670 4.640 0.000 0.000 0.231 1465 D C 0.523 176.818 176.300 -0.008 0.000 1.133 1465 D CA 0.223 54.243 54.000 0.034 0.000 0.862 1465 D CB 0.272 41.090 40.800 0.029 0.000 1.179 1465 D HN 0.519 nan 8.370 nan 0.000 0.474 1466 L N 2.581 123.793 121.223 -0.019 0.000 2.540 1466 L HA -0.030 4.310 4.340 0.000 0.000 0.276 1466 L C 1.181 177.974 176.870 -0.128 0.000 1.212 1466 L CA 0.739 55.541 54.840 -0.064 0.000 0.893 1466 L CB 0.199 42.279 42.059 0.036 0.000 1.138 1466 L HN 0.098 nan 8.230 nan 0.000 0.491 1467 K N 4.280 124.477 120.400 -0.338 0.000 2.221 1467 K HA 0.649 4.969 4.320 0.000 0.000 0.243 1467 K C -0.924 175.521 176.600 -0.258 0.000 0.968 1467 K CA -0.853 55.251 56.287 -0.305 0.000 0.846 1467 K CB 2.325 34.610 32.500 -0.358 0.000 1.141 1467 K HN 0.372 nan 8.250 nan 0.000 0.434 1468 I N 1.912 122.435 120.570 -0.078 0.000 2.377 1468 I HA 0.192 4.362 4.170 0.000 0.000 0.293 1468 I C -0.568 175.588 176.117 0.066 0.000 0.987 1468 I CA -0.680 60.615 61.300 -0.008 0.000 1.185 1468 I CB 1.746 39.749 38.000 0.005 0.000 1.341 1468 I HN 0.409 nan 8.210 nan 0.000 0.455 1469 Q N 4.494 124.359 119.800 0.108 0.000 2.304 1469 Q HA 0.441 4.781 4.340 0.000 0.000 0.270 1469 Q C -1.318 174.708 176.000 0.043 0.000 1.035 1469 Q CA -0.458 55.423 55.803 0.130 0.000 0.781 1469 Q CB 2.069 30.955 28.738 0.246 0.000 1.261 1469 Q HN 0.663 nan 8.270 nan 0.000 0.444 1470 S N 2.261 117.980 115.700 0.030 0.000 2.565 1470 S HA 0.669 5.139 4.470 0.000 0.000 0.274 1470 S C -0.161 174.453 174.600 0.024 0.000 1.309 1470 S CA -0.094 58.119 58.200 0.022 0.000 1.043 1470 S CB 0.724 63.950 63.200 0.044 0.000 0.939 1470 S HN 0.769 nan 8.310 nan 0.000 0.504 1471 T N -1.250 113.326 114.554 0.035 0.000 2.888 1471 T HA 0.704 5.054 4.350 0.000 0.000 0.288 1471 T C 1.052 175.832 174.700 0.134 0.000 1.063 1471 T CA -0.422 61.697 62.100 0.031 0.000 1.010 1471 T CB 1.182 70.029 68.868 -0.035 0.000 1.214 1471 T HN 0.413 nan 8.240 nan 0.000 0.533 1472 A N -0.337 122.524 122.820 0.068 0.000 2.125 1472 A HA 0.036 4.356 4.320 0.000 0.000 0.219 1472 A C 1.884 179.581 177.584 0.188 0.000 1.156 1472 A CA 1.238 53.315 52.037 0.068 0.000 0.671 1472 A CB -0.802 18.194 19.000 -0.007 0.000 0.794 1472 A HN 0.898 nan 8.150 nan 0.000 0.459 1473 E N -2.039 118.268 120.200 0.179 0.000 2.413 1473 E HA 0.332 4.682 4.350 0.000 0.000 0.203 1473 E C 1.084 177.682 176.600 -0.004 0.000 0.957 1473 E CA 0.366 56.859 56.400 0.156 0.000 0.950 1473 E CB 0.573 30.285 29.700 0.021 0.000 0.957 1473 E HN 0.565 nan 8.360 nan 0.000 0.497 1474 G N 0.749 109.420 108.800 -0.215 0.000 2.593 1474 G HA2 0.298 4.258 3.960 0.000 0.000 0.103 1474 G HA3 0.298 4.258 3.960 0.000 0.000 0.103 1474 G C -1.518 173.091 174.900 -0.485 0.000 1.103 1474 G CA -0.825 43.770 45.100 -0.841 0.000 1.109 1474 G HN -0.003 nan 8.290 nan 0.000 0.516 1475 I N 1.343 121.701 120.570 -0.353 0.000 2.533 1475 I HA 0.484 4.654 4.170 0.000 0.000 0.290 1475 I C -0.461 175.568 176.117 -0.146 0.000 1.056 1475 I CA -0.491 60.687 61.300 -0.204 0.000 1.057 1475 I CB 2.309 40.188 38.000 -0.201 0.000 1.240 1475 I HN 0.566 nan 8.210 nan 0.000 0.423 1476 Q N 6.599 126.355 119.800 -0.073 0.000 2.345 1476 Q HA 0.737 5.077 4.340 0.000 0.000 0.268 1476 Q C -1.925 174.092 176.000 0.028 0.000 1.054 1476 Q CA -0.740 55.051 55.803 -0.020 0.000 0.835 1476 Q CB 2.239 30.984 28.738 0.012 0.000 1.339 1476 Q HN 0.600 nan 8.270 nan 0.000 0.447 1477 L N 4.250 125.468 121.223 -0.008 0.000 2.346 1477 L HA 0.651 4.991 4.340 0.000 0.000 0.276 1477 L C -1.115 175.887 176.870 0.219 0.000 1.006 1477 L CA -1.094 53.758 54.840 0.020 0.000 0.817 1477 L CB 1.198 43.206 42.059 -0.086 0.000 1.272 1477 L HN 0.710 nan 8.230 nan 0.000 0.421 1478 Y N 0.463 120.844 120.300 0.134 0.000 2.581 1478 Y HA 0.750 5.300 4.550 0.000 0.000 0.337 1478 Y C -0.918 174.987 175.900 0.008 0.000 1.108 1478 Y CA -0.999 57.173 58.100 0.120 0.000 1.033 1478 Y CB 1.767 40.208 38.460 -0.031 0.000 1.318 1478 Y HN 0.464 nan 8.280 nan 0.000 0.459 1479 S N 1.846 117.564 115.700 0.031 0.000 2.599 1479 S HA 0.789 5.259 4.470 0.000 0.000 0.294 1479 S C -1.893 172.625 174.600 -0.136 0.000 1.094 1479 S CA -0.632 57.539 58.200 -0.049 0.000 0.931 1479 S CB 0.721 63.928 63.200 0.011 0.000 1.093 1479 S HN 0.525 nan 8.310 nan 0.000 0.488 1480 F N 2.552 122.605 119.950 0.172 0.000 2.426 1480 F HA 0.381 4.908 4.527 0.000 0.000 0.348 1480 F C 0.281 176.103 175.800 0.037 0.000 1.124 1480 F CA -0.926 57.143 58.000 0.115 0.000 1.008 1480 F CB 1.782 40.851 39.000 0.116 0.000 1.139 1480 F HN 0.411 nan 8.300 nan 0.000 0.452 1481 V N 0.846 120.839 119.914 0.131 0.000 2.397 1481 V HA 0.118 4.238 4.120 0.000 0.000 0.262 1481 V C 1.118 177.233 176.094 0.035 0.000 1.047 1481 V CA 0.014 62.332 62.300 0.030 0.000 1.003 1481 V CB 0.275 32.068 31.823 -0.050 0.000 1.037 1481 V HN 0.993 nan 8.190 nan 0.000 0.480 1482 T N 1.628 116.207 114.554 0.042 0.000 2.897 1482 T HA -0.089 4.261 4.350 0.000 0.000 0.271 1482 T C 1.057 175.779 174.700 0.036 0.000 1.084 1482 T CA 2.105 64.229 62.100 0.040 0.000 1.123 1482 T CB -0.760 68.124 68.868 0.027 0.000 0.865 1482 T HN 1.238 nan 8.240 nan 0.000 0.496 1483 Y N -0.411 119.900 120.300 0.019 0.000 2.979 1483 Y HA 0.690 5.240 4.550 0.000 0.000 0.458 1483 Y C 0.498 176.463 175.900 0.108 0.000 1.310 1483 Y CA -1.616 56.518 58.100 0.057 0.000 1.777 1483 Y CB -0.206 38.267 38.460 0.022 0.000 1.606 1483 Y HN 0.361 nan 8.280 nan 0.000 0.769 1484 Y N -1.268 119.039 120.300 0.012 0.000 2.513 1484 Y HA 0.493 5.043 4.550 0.000 0.000 0.340 1484 Y C -0.660 175.251 175.900 0.018 0.000 1.055 1484 Y CA -1.322 56.793 58.100 0.024 0.000 1.020 1484 Y CB 2.337 40.812 38.460 0.025 0.000 1.301 1484 Y HN 0.649 nan 8.280 nan 0.000 0.453 1485 V N 1.152 121.155 119.914 0.149 0.000 2.318 1485 V HA 0.760 4.880 4.120 0.000 0.000 0.271 1485 V C 0.165 176.415 176.094 0.260 0.000 1.030 1485 V CA 0.426 62.812 62.300 0.144 0.000 0.844 1485 V CB 0.012 31.844 31.823 0.016 0.000 1.015 1485 V HN 0.993 nan 8.190 nan 0.000 0.460 1486 E N 3.485 123.792 120.200 0.180 0.000 2.156 1486 E HA 0.067 4.417 4.350 0.000 0.000 0.225 1486 E C 0.672 177.324 176.600 0.086 0.000 0.906 1486 E CA 0.666 57.142 56.400 0.127 0.000 0.988 1486 E CB -0.474 29.273 29.700 0.078 0.000 1.151 1486 E HN 0.759 nan 8.360 nan 0.000 0.504 1487 D N 0.507 120.945 120.400 0.063 0.000 2.994 1487 D HA 0.295 4.935 4.640 0.000 0.000 0.240 1487 D C -0.863 175.471 176.300 0.058 0.000 1.195 1487 D CA 0.086 54.117 54.000 0.052 0.000 0.957 1487 D CB -0.112 40.713 40.800 0.042 0.000 1.105 1487 D HN 0.203 nan 8.370 nan 0.000 0.477 1488 L N 1.073 122.333 121.223 0.061 0.000 2.325 1488 L HA 0.245 4.585 4.340 0.000 0.000 0.281 1488 L C -0.191 176.715 176.870 0.061 0.000 1.004 1488 L CA -0.855 54.023 54.840 0.064 0.000 0.823 1488 L CB 1.356 43.448 42.059 0.055 0.000 1.236 1488 L HN -0.224 nan 8.230 nan 0.000 0.415 1489 K N 3.672 124.126 120.400 0.090 0.000 2.202 1489 K HA 0.427 4.747 4.320 0.000 0.000 0.264 1489 K C -0.666 175.964 176.600 0.050 0.000 1.010 1489 K CA -0.376 55.953 56.287 0.070 0.000 0.940 1489 K CB 2.018 34.570 32.500 0.088 0.000 0.983 1489 K HN 0.357 nan 8.250 nan 0.000 0.475 1490 V N 1.516 121.433 119.914 0.006 0.000 2.668 1490 V HA 0.417 4.537 4.120 0.000 0.000 0.304 1490 V C -1.645 174.435 176.094 -0.024 0.000 1.071 1490 V CA -0.678 61.598 62.300 -0.041 0.000 0.894 1490 V CB 1.580 33.365 31.823 -0.062 0.000 1.008 1490 V HN 0.886 nan 8.190 nan 0.000 0.425 1491 N N 5.197 123.850 118.700 -0.079 0.000 2.238 1491 N HA 0.703 5.443 4.740 0.000 0.000 0.302 1491 N C -1.852 173.633 175.510 -0.042 0.000 1.072 1491 N CA -0.516 52.544 53.050 0.016 0.000 0.792 1491 N CB 1.856 40.325 38.487 -0.029 0.000 1.425 1491 N HN 0.677 nan 8.380 nan 0.000 0.478 1492 W N 0.987 122.349 121.300 0.104 0.000 2.666 1492 W HA 0.558 5.219 4.660 0.000 0.000 0.334 1492 W C -0.118 176.437 176.519 0.060 0.000 1.051 1492 W CA -0.439 56.972 57.345 0.109 0.000 1.224 1492 W CB 1.743 31.305 29.460 0.170 0.000 1.405 1492 W HN 0.449 nan 8.180 nan 0.000 0.513 1493 S N 0.699 116.576 115.700 0.296 0.000 2.568 1493 S HA 0.569 5.039 4.470 0.000 0.000 0.293 1493 S C -1.554 173.099 174.600 0.088 0.000 1.089 1493 S CA -0.824 57.460 58.200 0.140 0.000 0.945 1493 S CB 1.857 65.080 63.200 0.040 0.000 1.077 1493 S HN 0.557 nan 8.310 nan 0.000 0.485 1494 H N 0.803 119.775 119.070 -0.163 0.000 2.708 1494 H HA 0.467 5.024 4.556 0.000 0.000 0.320 1494 H C -0.155 175.003 175.328 -0.284 0.000 0.991 1494 H CA -0.167 55.614 56.048 -0.445 0.000 1.243 1494 H CB -0.092 29.402 29.762 -0.447 0.000 1.446 1494 H HN 0.953 nan 8.280 nan 0.000 0.502 1495 N N 3.820 122.132 118.700 -0.647 0.000 2.735 1495 N HA -0.237 4.503 4.740 0.000 0.000 0.248 1495 N C 0.733 176.119 175.510 -0.206 0.000 1.083 1495 N CA 0.552 53.350 53.050 -0.421 0.000 0.703 1495 N CB -0.872 37.333 38.487 -0.470 0.000 1.005 1495 N HN 1.123 nan 8.380 nan 0.000 0.550 1496 G N -1.694 107.016 108.800 -0.150 0.000 2.162 1496 G HA2 -0.328 3.633 3.960 0.000 0.000 0.260 1496 G HA3 -0.328 3.633 3.960 0.000 0.000 0.260 1496 G C 0.005 174.871 174.900 -0.056 0.000 0.976 1496 G CA 0.556 45.606 45.100 -0.083 0.000 0.655 1496 G HN 0.456 nan 8.290 nan 0.000 0.533 1497 S N -0.167 115.502 115.700 -0.051 0.000 2.578 1497 S HA 0.823 5.293 4.470 0.000 0.000 0.301 1497 S C 0.573 175.167 174.600 -0.010 0.000 1.091 1497 S CA 0.089 58.275 58.200 -0.024 0.000 1.032 1497 S CB 1.806 64.998 63.200 -0.013 0.000 1.064 1497 S HN 1.506 nan 8.310 nan 0.000 0.508 1498 A N 2.037 124.848 122.820 -0.015 0.000 2.445 1498 A HA 0.476 4.797 4.320 0.000 0.000 0.242 1498 A C -0.069 177.476 177.584 -0.065 0.000 1.075 1498 A CA -0.233 51.795 52.037 -0.016 0.000 0.777 1498 A CB -0.218 18.775 19.000 -0.012 0.000 1.013 1498 A HN 0.797 nan 8.150 nan 0.000 0.493 1499 I N 3.257 123.748 120.570 -0.130 0.000 2.352 1499 I HA 0.155 4.325 4.170 0.000 0.000 0.290 1499 I C 0.855 176.658 176.117 -0.524 0.000 1.036 1499 I CA -0.547 60.546 61.300 -0.345 0.000 1.336 1499 I CB 0.600 38.323 38.000 -0.462 0.000 1.407 1499 I HN 0.736 nan 8.210 nan 0.000 0.497 1500 R N 7.183 127.478 120.500 -0.342 0.000 2.421 1500 R HA 0.135 4.475 4.340 0.000 0.000 0.305 1500 R C -1.701 174.404 176.300 -0.326 0.000 1.039 1500 R CA 0.209 56.166 56.100 -0.238 0.000 1.003 1500 R CB -0.216 30.006 30.300 -0.131 0.000 0.959 1500 R HN 0.404 nan 8.270 nan 0.000 0.427 1501 Y N 1.067 121.356 120.300 -0.017 0.000 2.457 1501 Y HA 0.418 4.968 4.550 0.000 0.000 0.333 1501 Y C 0.883 176.770 175.900 -0.022 0.000 1.119 1501 Y CA -0.063 58.020 58.100 -0.028 0.000 1.143 1501 Y CB 2.216 40.656 38.460 -0.034 0.000 1.230 1501 Y HN 0.950 nan 8.280 nan 0.000 0.469 1502 S N -1.109 114.683 115.700 0.153 0.000 2.929 1502 S HA 0.157 4.628 4.470 0.000 0.000 0.311 1502 S C -0.282 174.359 174.600 0.068 0.000 1.213 1502 S CA -0.504 57.743 58.200 0.079 0.000 0.908 1502 S CB 0.705 63.929 63.200 0.041 0.000 1.287 1502 S HN 0.647 nan 8.310 nan 0.000 0.594 1503 D N -0.438 119.988 120.400 0.043 0.000 2.349 1503 D HA 0.078 4.718 4.640 0.000 0.000 0.224 1503 D C 1.205 177.524 176.300 0.033 0.000 1.029 1503 D CA 0.205 54.227 54.000 0.037 0.000 0.879 1503 D CB -0.090 40.727 40.800 0.027 0.000 0.906 1503 D HN 0.454 nan 8.370 nan 0.000 0.528 1504 R N -0.244 120.274 120.500 0.029 0.000 2.167 1504 R HA 0.207 4.547 4.340 0.000 0.000 0.201 1504 R C -0.286 176.020 176.300 0.010 0.000 1.024 1504 R CA 0.287 56.395 56.100 0.013 0.000 1.053 1504 R CB 0.760 31.062 30.300 0.003 0.000 0.987 1504 R HN -0.018 nan 8.270 nan 0.000 0.493 1505 V N 2.620 122.553 119.914 0.033 0.000 2.349 1505 V HA 0.325 4.445 4.120 0.000 0.000 0.284 1505 V C -0.926 175.263 176.094 0.157 0.000 1.014 1505 V CA -0.625 61.700 62.300 0.042 0.000 0.826 1505 V CB 1.433 33.245 31.823 -0.018 0.000 1.009 1505 V HN 0.126 nan 8.190 nan 0.000 0.431 1506 K N 2.111 122.582 120.400 0.119 0.000 2.328 1506 K HA 0.793 5.113 4.320 0.000 0.000 0.246 1506 K C -0.541 175.992 176.600 -0.111 0.000 0.955 1506 K CA -0.616 55.713 56.287 0.069 0.000 0.817 1506 K CB 2.493 35.077 32.500 0.140 0.000 1.208 1506 K HN 0.572 nan 8.250 nan 0.000 0.432 1507 T N 0.126 114.414 114.554 -0.444 0.000 2.900 1507 T HA 0.779 5.129 4.350 0.000 0.000 0.295 1507 T C -0.883 173.154 174.700 -1.105 0.000 1.044 1507 T CA -0.495 61.139 62.100 -0.776 0.000 0.995 1507 T CB 1.410 69.976 68.868 -0.504 0.000 1.072 1507 T HN 0.768 nan 8.240 nan 0.000 0.473 1508 G N 1.188 108.917 108.800 -1.786 0.000 2.645 1508 G HA2 0.635 4.595 3.960 0.000 0.000 0.292 1508 G HA3 0.635 4.595 3.960 0.000 0.000 0.292 1508 G C -1.957 172.331 174.900 -1.020 0.000 1.415 1508 G CA -0.498 43.811 45.100 -1.318 0.000 0.785 1508 G HN 0.834 nan 8.290 nan 0.000 0.483 1509 V N 0.099 119.868 119.914 -0.242 0.000 2.686 1509 V HA 0.688 4.808 4.120 0.000 0.000 0.306 1509 V C -0.599 175.648 176.094 0.255 0.000 1.065 1509 V CA -0.658 61.660 62.300 0.029 0.000 0.894 1509 V CB 2.044 33.863 31.823 -0.008 0.000 1.004 1509 V HN 0.843 nan 8.190 nan 0.000 0.424 1510 T N 3.379 118.126 114.554 0.321 0.000 2.934 1510 T HA 0.619 4.970 4.350 0.000 0.000 0.328 1510 T C 0.789 175.587 174.700 0.163 0.000 1.068 1510 T CA 0.256 62.499 62.100 0.239 0.000 1.018 1510 T CB 1.093 70.089 68.868 0.212 0.000 1.009 1510 T HN 1.429 nan 8.240 nan 0.000 0.471 1511 G N 4.022 112.907 108.800 0.143 0.000 2.685 1511 G HA2 -0.360 3.600 3.960 0.000 0.000 0.329 1511 G HA3 -0.360 3.600 3.960 0.000 0.000 0.329 1511 G C 0.748 175.580 174.900 -0.113 0.000 1.271 1511 G CA 0.908 46.074 45.100 0.111 0.000 1.003 1511 G HN 0.690 nan 8.290 nan 0.000 0.549 1512 E N 0.972 121.109 120.200 -0.105 0.000 2.478 1512 E HA 0.163 4.513 4.350 0.000 0.000 0.194 1512 E C 1.391 178.044 176.600 0.089 0.000 1.045 1512 E CA 0.205 56.525 56.400 -0.134 0.000 0.868 1512 E CB 0.272 29.928 29.700 -0.074 0.000 0.885 1512 E HN 0.485 nan 8.360 nan 0.000 0.505 1513 Q N 1.429 121.323 119.800 0.157 0.000 2.307 1513 Q HA 0.198 4.538 4.340 0.000 0.000 0.261 1513 Q C -0.973 175.121 176.000 0.157 0.000 1.051 1513 Q CA -0.123 55.700 55.803 0.035 0.000 0.911 1513 Q CB 0.406 29.143 28.738 -0.001 0.000 1.227 1513 Q HN 0.117 nan 8.270 nan 0.000 0.418 1514 I N 6.377 127.012 120.570 0.109 0.000 2.321 1514 I HA 0.401 4.571 4.170 0.000 0.000 0.291 1514 I C -0.485 175.868 176.117 0.393 0.000 0.998 1514 I CA -0.415 60.988 61.300 0.171 0.000 1.227 1514 I CB 0.510 38.563 38.000 0.090 0.000 1.368 1514 I HN 0.524 nan 8.210 nan 0.000 0.466 1515 W N 6.770 128.226 121.300 0.260 0.000 2.950 1515 W HA 0.740 5.400 4.660 0.000 0.000 0.340 1515 W C -2.311 174.154 176.519 -0.090 0.000 1.139 1515 W CA -1.460 55.980 57.345 0.158 0.000 1.188 1515 W CB 1.298 30.768 29.460 0.016 0.000 1.426 1515 W HN 0.299 nan 8.180 nan 0.000 0.531 1516 L N 2.940 124.033 121.223 -0.216 0.000 2.356 1516 L HA 0.408 4.748 4.340 0.000 0.000 0.277 1516 L C -0.718 176.089 176.870 -0.104 0.000 0.996 1516 L CA -0.499 53.989 54.840 -0.586 0.000 0.822 1516 L CB 1.885 43.063 42.059 -1.469 0.000 1.256 1516 L HN 0.511 nan 8.230 nan 0.000 0.413 1517 Q N 4.878 124.728 119.800 0.082 0.000 2.325 1517 Q HA 0.577 4.918 4.340 0.000 0.000 0.262 1517 Q C -1.554 174.422 176.000 -0.041 0.000 0.968 1517 Q CA -0.086 55.759 55.803 0.071 0.000 0.877 1517 Q CB 1.151 30.008 28.738 0.199 0.000 1.253 1517 Q HN 0.698 nan 8.270 nan 0.000 0.448 1518 I N 3.993 124.494 120.570 -0.116 0.000 2.337 1518 I HA 0.338 4.508 4.170 0.000 0.000 0.285 1518 I C -0.291 175.726 176.117 -0.166 0.000 1.041 1518 I CA -0.876 60.347 61.300 -0.128 0.000 1.199 1518 I CB 0.760 38.669 38.000 -0.151 0.000 1.370 1518 I HN 0.499 nan 8.210 nan 0.000 0.470 1519 N N 4.394 123.021 118.700 -0.121 0.000 2.525 1519 N HA 0.063 4.803 4.740 0.000 0.000 0.271 1519 N C 0.415 175.824 175.510 -0.168 0.000 1.194 1519 N CA -0.167 52.792 53.050 -0.150 0.000 0.964 1519 N CB 0.581 39.034 38.487 -0.058 0.000 1.126 1519 N HN 0.405 nan 8.380 nan 0.000 0.452 1520 E N -0.567 119.487 120.200 -0.242 0.000 2.210 1520 E HA -0.149 4.201 4.350 0.000 0.000 0.201 1520 E C -2.317 174.251 176.600 -0.054 0.000 1.339 1520 E CA 0.061 56.405 56.400 -0.093 0.000 0.699 1520 E CB -0.986 28.748 29.700 0.057 0.000 1.126 1520 E HN 0.432 nan 8.360 nan 0.000 0.355 1521 P HA 0.132 nan 4.420 nan 0.000 0.271 1521 P C -0.050 177.415 177.300 0.275 0.000 1.218 1521 P CA -0.108 63.017 63.100 0.041 0.000 0.780 1521 P CB 1.339 33.030 31.700 -0.015 0.000 0.901 1522 T N -1.719 112.972 114.554 0.228 0.000 2.858 1522 T HA 0.483 4.833 4.350 0.000 0.000 0.285 1522 T C -2.228 172.529 174.700 0.094 0.000 1.052 1522 T CA -2.158 60.054 62.100 0.187 0.000 1.009 1522 T CB 1.007 69.926 68.868 0.084 0.000 1.241 1522 T HN 0.005 nan 8.240 nan 0.000 0.542 1523 P HA 0.005 nan 4.420 nan 0.000 0.225 1523 P C 1.293 178.477 177.300 -0.195 0.000 1.148 1523 P CA 0.605 63.491 63.100 -0.356 0.000 0.779 1523 P CB -0.039 31.499 31.700 -0.269 0.000 0.780 1524 N N -0.425 118.230 118.700 -0.075 0.000 2.453 1524 N HA -0.117 4.623 4.740 0.000 0.000 0.183 1524 N C 0.750 176.257 175.510 -0.006 0.000 1.041 1524 N CA 0.837 53.866 53.050 -0.035 0.000 0.900 1524 N CB -0.102 38.369 38.487 -0.026 0.000 0.961 1524 N HN 0.135 nan 8.380 nan 0.000 0.443 1525 D N 0.586 121.003 120.400 0.029 0.000 2.347 1525 D HA 0.004 4.644 4.640 0.000 0.000 0.213 1525 D C 0.221 176.703 176.300 0.304 0.000 0.985 1525 D CA 0.413 54.483 54.000 0.117 0.000 0.879 1525 D CB 0.360 41.254 40.800 0.157 0.000 0.919 1525 D HN 0.218 nan 8.370 nan 0.000 0.526 1526 K N 0.623 121.102 120.400 0.131 0.000 2.469 1526 K HA 0.316 4.636 4.320 0.000 0.000 0.274 1526 K C 0.692 177.421 176.600 0.215 0.000 0.983 1526 K CA 0.391 56.750 56.287 0.120 0.000 0.974 1526 K CB 0.781 33.190 32.500 -0.152 0.000 0.913 1526 K HN 0.101 nan 8.250 nan 0.000 0.493 1527 G N 1.099 109.997 108.800 0.164 0.000 2.369 1527 G HA2 -0.052 3.908 3.960 0.000 0.000 0.295 1527 G HA3 -0.052 3.908 3.960 0.000 0.000 0.295 1527 G C -1.704 173.145 174.900 -0.085 0.000 1.298 1527 G CA -1.002 44.046 45.100 -0.086 0.000 0.940 1527 G HN 0.501 nan 8.290 nan 0.000 0.536 1528 K N 0.202 120.452 120.400 -0.250 0.000 2.312 1528 K HA 0.533 4.853 4.320 0.000 0.000 0.287 1528 K C -1.122 175.324 176.600 -0.257 0.000 1.062 1528 K CA -0.407 55.800 56.287 -0.135 0.000 0.934 1528 K CB 0.237 32.666 32.500 -0.118 0.000 1.027 1528 K HN 0.404 nan 8.250 nan 0.000 0.478 1529 Y N 2.702 123.046 120.300 0.073 0.000 2.330 1529 Y HA 0.303 4.853 4.550 0.000 0.000 0.336 1529 Y C -0.125 175.864 175.900 0.148 0.000 1.036 1529 Y CA -0.724 57.482 58.100 0.176 0.000 1.125 1529 Y CB 1.822 40.447 38.460 0.275 0.000 1.194 1529 Y HN 0.182 nan 8.280 nan 0.000 0.469 1530 V N 5.258 125.312 119.914 0.233 0.000 2.513 1530 V HA 0.404 4.524 4.120 0.000 0.000 0.299 1530 V C -0.327 175.734 176.094 -0.054 0.000 1.035 1530 V CA -1.042 61.304 62.300 0.076 0.000 0.889 1530 V CB 1.868 33.692 31.823 0.002 0.000 0.988 1530 V HN 0.779 nan 8.190 nan 0.000 0.440 1531 M N 4.255 123.660 119.600 -0.326 0.000 2.125 1531 M HA 0.516 4.996 4.480 0.000 0.000 0.321 1531 M C -0.686 175.359 176.300 -0.424 0.000 0.983 1531 M CA -0.357 54.460 55.300 -0.804 0.000 0.934 1531 M CB 1.085 32.973 32.600 -1.185 0.000 1.542 1531 M HN 0.825 nan 8.290 nan 0.000 0.424 1532 E N 4.628 124.624 120.200 -0.341 0.000 2.113 1532 E HA 0.394 4.744 4.350 0.000 0.000 0.273 1532 E C -1.691 174.867 176.600 -0.069 0.000 0.924 1532 E CA -0.773 55.552 56.400 -0.125 0.000 0.764 1532 E CB 1.130 30.810 29.700 -0.033 0.000 1.104 1532 E HN 0.565 nan 8.360 nan 0.000 0.406 1533 L N 5.205 126.434 121.223 0.011 0.000 2.282 1533 L HA 0.422 4.762 4.340 0.000 0.000 0.288 1533 L C -0.834 176.127 176.870 0.150 0.000 1.033 1533 L CA -0.311 54.564 54.840 0.058 0.000 0.807 1533 L CB 0.496 42.575 42.059 0.034 0.000 1.209 1533 L HN 0.536 nan 8.230 nan 0.000 0.423 1534 F N 3.685 123.622 119.950 -0.022 0.000 2.496 1534 F HA 0.365 4.892 4.527 0.000 0.000 0.341 1534 F C -0.476 175.323 175.800 -0.003 0.000 1.134 1534 F CA -0.989 57.005 58.000 -0.010 0.000 0.968 1534 F CB 1.112 40.102 39.000 -0.016 0.000 1.205 1534 F HN 0.585 nan 8.300 nan 0.000 0.436 1535 D N 4.598 124.918 120.400 -0.133 0.000 2.479 1535 D HA 0.513 5.153 4.640 0.000 0.000 0.247 1535 D C 0.756 176.970 176.300 -0.144 0.000 1.119 1535 D CA 0.031 53.988 54.000 -0.073 0.000 0.922 1535 D CB 0.671 41.446 40.800 -0.043 0.000 1.014 1535 D HN 0.868 nan 8.370 nan 0.000 0.510 1536 G N 3.643 112.408 108.800 -0.058 0.000 2.523 1536 G HA2 -0.333 3.627 3.960 0.000 0.000 0.271 1536 G HA3 -0.333 3.627 3.960 0.000 0.000 0.271 1536 G C 0.170 174.946 174.900 -0.206 0.000 1.146 1536 G CA -0.051 45.020 45.100 -0.048 0.000 0.961 1536 G HN 0.501 nan 8.290 nan 0.000 0.549 1537 K N 1.544 121.836 120.400 -0.181 0.000 2.862 1537 K HA 0.463 4.783 4.320 0.000 0.000 0.229 1537 K C -0.283 176.128 176.600 -0.316 0.000 1.107 1537 K CA 0.515 56.681 56.287 -0.201 0.000 1.222 1537 K CB 0.361 32.826 32.500 -0.059 0.000 1.067 1537 K HN 0.426 nan 8.250 nan 0.000 0.464 1538 T N -0.135 114.095 114.554 -0.539 0.000 2.952 1538 T HA 0.499 4.849 4.350 0.000 0.000 0.305 1538 T C -0.411 173.943 174.700 -0.576 0.000 1.064 1538 T CA -0.936 60.920 62.100 -0.408 0.000 1.008 1538 T CB 1.991 70.725 68.868 -0.224 0.000 1.078 1538 T HN 0.272 nan 8.240 nan 0.000 0.459 1539 G N 1.161 109.766 108.800 -0.324 0.000 2.566 1539 G HA2 0.568 4.529 3.960 0.000 0.000 0.311 1539 G HA3 0.568 4.529 3.960 0.000 0.000 0.311 1539 G C -1.517 173.376 174.900 -0.012 0.000 1.322 1539 G CA -0.406 44.602 45.100 -0.153 0.000 0.969 1539 G HN 0.742 nan 8.290 nan 0.000 0.490 1540 H N 1.485 120.520 119.070 -0.058 0.000 2.539 1540 H HA 0.467 5.023 4.556 0.000 0.000 0.332 1540 H C -0.702 174.599 175.328 -0.044 0.000 1.031 1540 H CA -0.262 55.758 56.048 -0.046 0.000 1.206 1540 H CB 1.933 31.668 29.762 -0.046 0.000 1.446 1540 H HN 0.679 nan 8.280 nan 0.000 0.496 1541 Q N 4.528 124.130 119.800 -0.331 0.000 2.451 1541 Q HA 0.499 4.839 4.340 0.000 0.000 0.281 1541 Q C -1.447 174.407 176.000 -0.243 0.000 1.099 1541 Q CA -1.212 54.472 55.803 -0.198 0.000 0.806 1541 Q CB 2.655 31.321 28.738 -0.121 0.000 1.419 1541 Q HN 0.354 nan 8.270 nan 0.000 0.427 1542 K N 1.307 121.617 120.400 -0.150 0.000 2.375 1542 K HA 0.592 4.912 4.320 0.000 0.000 0.249 1542 K C -1.190 175.375 176.600 -0.058 0.000 0.942 1542 K CA -0.705 55.525 56.287 -0.096 0.000 0.806 1542 K CB 2.421 34.889 32.500 -0.053 0.000 1.227 1542 K HN 0.798 nan 8.250 nan 0.000 0.430 1543 T N 0.536 115.081 114.554 -0.016 0.000 2.876 1543 T HA 0.522 4.872 4.350 0.000 0.000 0.289 1543 T C -1.223 173.515 174.700 0.064 0.000 1.014 1543 T CA -0.626 61.491 62.100 0.028 0.000 0.986 1543 T CB 1.970 70.841 68.868 0.004 0.000 1.021 1543 T HN 0.275 nan 8.240 nan 0.000 0.458 1544 V N 2.067 122.055 119.914 0.122 0.000 2.932 1544 V HA 0.553 4.673 4.120 0.000 0.000 0.307 1544 V C -1.754 174.438 176.094 0.164 0.000 1.147 1544 V CA -0.822 61.554 62.300 0.126 0.000 0.951 1544 V CB 2.361 34.262 31.823 0.129 0.000 1.031 1544 V HN 0.906 nan 8.190 nan 0.000 0.426 1545 D N 4.807 125.282 120.400 0.125 0.000 2.392 1545 D HA 0.300 4.940 4.640 0.000 0.000 0.228 1545 D C -0.768 175.627 176.300 0.159 0.000 1.074 1545 D CA -0.225 53.850 54.000 0.126 0.000 0.838 1545 D CB 1.586 42.428 40.800 0.070 0.000 1.067 1545 D HN 0.418 nan 8.370 nan 0.000 0.511 1546 L N 4.374 125.741 121.223 0.239 0.000 2.352 1546 L HA 0.406 4.746 4.340 0.000 0.000 0.272 1546 L C -0.664 176.350 176.870 0.239 0.000 1.109 1546 L CA 0.127 55.123 54.840 0.259 0.000 0.952 1546 L CB -0.343 41.910 42.059 0.323 0.000 1.314 1546 L HN 0.443 nan 8.230 nan 0.000 0.427 1547 S N 1.793 117.605 115.700 0.187 0.000 2.643 1547 S HA 0.886 5.356 4.470 0.000 0.000 0.270 1547 S C 0.334 175.013 174.600 0.132 0.000 1.166 1547 S CA -0.280 57.990 58.200 0.117 0.000 0.815 1547 S CB 0.678 63.909 63.200 0.052 0.000 1.139 1547 S HN 1.323 nan 8.310 nan 0.000 0.472 1548 G N 1.408 110.258 108.800 0.084 0.000 2.627 1548 G HA2 -0.409 3.552 3.960 0.000 0.000 0.312 1548 G HA3 -0.409 3.552 3.960 0.000 0.000 0.312 1548 G C 0.759 175.742 174.900 0.138 0.000 1.299 1548 G CA 1.132 46.285 45.100 0.088 0.000 0.989 1548 G HN 1.152 nan 8.290 nan 0.000 0.547 1549 Q N -0.211 119.650 119.800 0.102 0.000 2.152 1549 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 1549 Q C 3.140 179.206 176.000 0.110 0.000 0.985 1549 Q CA 2.658 58.520 55.803 0.098 0.000 0.863 1549 Q CB -0.499 28.281 28.738 0.069 0.000 0.904 1549 Q HN 0.991 nan 8.270 nan 0.000 0.422 1550 A N -0.154 122.733 122.820 0.113 0.000 1.908 1550 A HA -0.237 4.083 4.320 0.000 0.000 0.218 1550 A C 1.848 179.513 177.584 0.136 0.000 1.181 1550 A CA 1.563 53.666 52.037 0.109 0.000 0.627 1550 A CB -1.030 18.033 19.000 0.104 0.000 0.818 1550 A HN 0.681 nan 8.150 nan 0.000 0.445 1551 Y N 0.926 121.270 120.300 0.073 0.000 2.163 1551 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 1551 Y C 1.955 177.927 175.900 0.119 0.000 1.136 1551 Y CA 1.991 60.145 58.100 0.090 0.000 1.147 1551 Y CB -0.177 38.329 38.460 0.076 0.000 0.987 1551 Y HN 0.337 nan 8.280 nan 0.000 0.509 1552 D N 0.355 120.919 120.400 0.272 0.000 2.123 1552 D HA -0.193 4.447 4.640 0.000 0.000 0.196 1552 D C 1.983 178.344 176.300 0.102 0.000 0.992 1552 D CA 1.875 55.995 54.000 0.200 0.000 0.833 1552 D CB -0.267 40.639 40.800 0.176 0.000 0.954 1552 D HN 0.554 nan 8.370 nan 0.000 0.455 1553 E N 0.238 120.483 120.200 0.075 0.000 2.028 1553 E HA -0.088 4.262 4.350 0.000 0.000 0.191 1553 E C 2.125 178.741 176.600 0.027 0.000 0.988 1553 E CA 0.985 57.417 56.400 0.053 0.000 0.799 1553 E CB -0.080 29.650 29.700 0.050 0.000 0.755 1553 E HN 0.196 nan 8.360 nan 0.000 0.447 1554 A N 0.350 123.164 122.820 -0.011 0.000 1.978 1554 A HA -0.235 4.085 4.320 0.000 0.000 0.220 1554 A C 1.997 179.555 177.584 -0.044 0.000 1.170 1554 A CA 1.465 53.477 52.037 -0.041 0.000 0.636 1554 A CB -0.717 18.237 19.000 -0.076 0.000 0.810 1554 A HN 0.434 nan 8.150 nan 0.000 0.448 1555 Y N 0.187 120.343 120.300 -0.239 0.000 2.184 1555 Y HA 0.024 4.574 4.550 0.000 0.000 0.290 1555 Y C 2.705 178.634 175.900 0.049 0.000 1.129 1555 Y CA 1.216 59.242 58.100 -0.124 0.000 1.144 1555 Y CB -0.480 37.795 38.460 -0.308 0.000 0.995 1555 Y HN 0.311 nan 8.280 nan 0.000 0.513 1556 A N 0.164 123.074 122.820 0.150 0.000 1.892 1556 A HA -0.290 4.030 4.320 0.000 0.000 0.218 1556 A C 2.081 179.636 177.584 -0.049 0.000 1.188 1556 A CA 2.173 54.248 52.037 0.064 0.000 0.631 1556 A CB -0.958 18.093 19.000 0.085 0.000 0.822 1556 A HN 0.567 nan 8.150 nan 0.000 0.447 1557 E N -0.719 119.470 120.200 -0.019 0.000 2.077 1557 E HA -0.197 4.153 4.350 0.000 0.000 0.193 1557 E C 1.654 178.221 176.600 -0.056 0.000 0.989 1557 E CA 1.629 58.012 56.400 -0.029 0.000 0.800 1557 E CB -0.504 29.199 29.700 0.004 0.000 0.746 1557 E HN 0.599 nan 8.360 nan 0.000 0.452 1558 F N 1.150 120.988 119.950 -0.187 0.000 2.126 1558 F HA -0.228 4.299 4.527 0.000 0.000 0.299 1558 F C 1.971 177.618 175.800 -0.255 0.000 1.096 1558 F CA 1.742 59.602 58.000 -0.233 0.000 1.255 1558 F CB -0.484 38.326 39.000 -0.317 0.000 0.997 1558 F HN 0.042 nan 8.300 nan 0.000 0.479 1559 Q N 0.735 120.024 119.800 -0.852 0.000 2.084 1559 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 1559 Q C 2.473 178.194 176.000 -0.464 0.000 0.978 1559 Q CA 1.820 57.118 55.803 -0.842 0.000 0.844 1559 Q CB -0.524 27.907 28.738 -0.512 0.000 0.898 1559 Q HN 0.518 nan 8.270 nan 0.000 0.426 1560 R N -0.064 120.270 120.500 -0.277 0.000 2.092 1560 R HA -0.069 4.271 4.340 0.000 0.000 0.231 1560 R C 2.378 178.585 176.300 -0.154 0.000 1.119 1560 R CA 0.772 56.773 56.100 -0.165 0.000 0.970 1560 R CB -0.219 30.023 30.300 -0.096 0.000 0.864 1560 R HN 0.123 nan 8.270 nan 0.000 0.440 1561 L N 0.899 122.024 121.223 -0.163 0.000 2.156 1561 L HA -0.124 4.216 4.340 0.000 0.000 0.208 1561 L C 2.437 179.220 176.870 -0.145 0.000 1.095 1561 L CA 1.381 56.153 54.840 -0.114 0.000 0.770 1561 L CB -0.230 41.794 42.059 -0.058 0.000 0.914 1561 L HN 0.070 nan 8.230 nan 0.000 0.439 1562 K N -0.604 119.636 120.400 -0.266 0.000 2.097 1562 K HA -0.248 4.073 4.320 0.000 0.000 0.205 1562 K C 2.195 178.684 176.600 -0.187 0.000 1.050 1562 K CA 1.361 57.493 56.287 -0.258 0.000 0.938 1562 K CB 0.056 32.258 32.500 -0.497 0.000 0.718 1562 K HN 0.114 nan 8.250 nan 0.000 0.442 1563 Q N 0.392 120.081 119.800 -0.185 0.000 2.172 1563 Q HA 0.027 4.368 4.340 0.000 0.000 0.200 1563 Q C 1.683 177.631 176.000 -0.086 0.000 0.964 1563 Q CA 1.559 57.294 55.803 -0.115 0.000 0.855 1563 Q CB -0.175 28.510 28.738 -0.088 0.000 0.918 1563 Q HN 0.414 nan 8.270 nan 0.000 0.444 1564 A N 0.098 122.868 122.820 -0.084 0.000 1.933 1564 A HA -0.037 4.283 4.320 0.000 0.000 0.218 1564 A C 2.225 179.762 177.584 -0.079 0.000 1.175 1564 A CA 1.667 53.667 52.037 -0.061 0.000 0.628 1564 A CB -0.965 18.004 19.000 -0.051 0.000 0.814 1564 A HN 0.475 nan 8.150 nan 0.000 0.444 1565 A N -0.216 122.549 122.820 -0.092 0.000 1.969 1565 A HA 0.004 4.324 4.320 0.000 0.000 0.218 1565 A C 2.063 179.569 177.584 -0.129 0.000 1.169 1565 A CA 1.282 53.264 52.037 -0.090 0.000 0.635 1565 A CB -0.527 18.429 19.000 -0.072 0.000 0.810 1565 A HN 0.490 nan 8.150 nan 0.000 0.445 1566 I N -0.289 120.175 120.570 -0.176 0.000 2.226 1566 I HA -0.287 3.883 4.170 0.000 0.000 0.245 1566 I C 2.949 178.748 176.117 -0.529 0.000 1.100 1566 I CA 1.103 62.222 61.300 -0.303 0.000 1.374 1566 I CB -0.263 37.569 38.000 -0.279 0.000 1.057 1566 I HN 0.366 nan 8.210 nan 0.000 0.413 1567 A N 0.280 122.857 122.820 -0.405 0.000 1.898 1567 A HA -0.239 4.081 4.320 0.000 0.000 0.216 1567 A C 2.200 179.703 177.584 -0.134 0.000 1.181 1567 A CA 1.832 53.687 52.037 -0.304 0.000 0.620 1567 A CB -0.510 18.500 19.000 0.016 0.000 0.819 1567 A HN 0.389 nan 8.150 nan 0.000 0.442 1568 E N 0.424 120.569 120.200 -0.091 0.000 2.085 1568 E HA -0.216 4.134 4.350 0.000 0.000 0.194 1568 E C 1.953 178.542 176.600 -0.018 0.000 0.994 1568 E CA 1.963 58.341 56.400 -0.037 0.000 0.801 1568 E CB -0.244 29.432 29.700 -0.040 0.000 0.743 1568 E HN 0.617 nan 8.360 nan 0.000 0.453 1569 K N -0.544 119.823 120.400 -0.055 0.000 2.057 1569 K HA -0.058 4.262 4.320 0.000 0.000 0.206 1569 K C 0.944 177.624 176.600 0.133 0.000 1.050 1569 K CA 1.703 57.989 56.287 -0.001 0.000 0.935 1569 K CB -0.019 32.455 32.500 -0.042 0.000 0.715 1569 K HN 0.140 nan 8.250 nan 0.000 0.439 1570 N N 0.009 118.723 118.700 0.023 0.000 2.184 1570 N HA 0.035 4.775 4.740 0.000 0.000 0.206 1570 N C -0.784 174.795 175.510 0.115 0.000 1.151 1570 N CA -0.412 52.696 53.050 0.096 0.000 0.878 1570 N CB 0.546 38.948 38.487 -0.141 0.000 1.014 1570 N HN 0.158 nan 8.380 nan 0.000 0.512 1571 R N 1.024 121.610 120.500 0.144 0.000 2.679 1571 R HA 0.429 4.769 4.340 0.000 0.000 0.268 1571 R C -0.079 176.298 176.300 0.129 0.000 1.044 1571 R CA -0.419 55.779 56.100 0.164 0.000 1.105 1571 R CB 0.357 30.734 30.300 0.129 0.000 0.989 1571 R HN -0.162 nan 8.270 nan 0.000 0.447 1572 A N 3.202 126.055 122.820 0.056 0.000 2.511 1572 A HA 0.198 4.518 4.320 0.000 0.000 0.242 1572 A C 0.095 177.725 177.584 0.078 0.000 1.069 1572 A CA -0.275 51.776 52.037 0.023 0.000 0.763 1572 A CB 0.152 19.133 19.000 -0.033 0.000 1.001 1572 A HN 0.935 nan 8.150 nan 0.000 0.498 1573 R N 0.883 121.459 120.500 0.127 0.000 2.739 1573 R HA 0.596 4.936 4.340 0.000 0.000 0.271 1573 R C -2.062 174.289 176.300 0.086 0.000 1.010 1573 R CA -0.742 55.425 56.100 0.111 0.000 0.897 1573 R CB 0.914 31.305 30.300 0.153 0.000 1.236 1573 R HN 0.323 nan 8.270 nan 0.000 0.466 1574 V N 3.533 123.470 119.914 0.038 0.000 2.406 1574 V HA 0.169 4.289 4.120 0.000 0.000 0.272 1574 V C 1.556 177.666 176.094 0.028 0.000 1.043 1574 V CA -0.411 61.898 62.300 0.015 0.000 0.915 1574 V CB 1.132 32.944 31.823 -0.017 0.000 0.988 1574 V HN 0.663 nan 8.190 nan 0.000 0.466 1575 L N 3.936 125.180 121.223 0.036 0.000 2.162 1575 L HA 0.414 4.754 4.340 0.000 0.000 0.205 1575 L C 1.165 178.035 176.870 -0.001 0.000 1.086 1575 L CA 1.179 56.031 54.840 0.020 0.000 0.778 1575 L CB -0.187 41.890 42.059 0.031 0.000 0.928 1575 L HN 0.884 nan 8.230 nan 0.000 0.446 1576 G N -2.415 106.381 108.800 -0.005 0.000 2.359 1576 G HA2 0.358 4.319 3.960 0.000 0.000 0.293 1576 G HA3 0.358 4.319 3.960 0.000 0.000 0.293 1576 G C 0.028 174.912 174.900 -0.026 0.000 1.300 1576 G CA -0.196 44.895 45.100 -0.015 0.000 0.888 1576 G HN 0.166 nan 8.290 nan 0.000 0.541 1577 G N -1.623 107.157 108.800 -0.033 0.000 2.796 1577 G HA2 -0.018 3.942 3.960 0.000 0.000 0.198 1577 G HA3 -0.018 3.942 3.960 0.000 0.000 0.198 1577 G C 0.396 175.252 174.900 -0.073 0.000 1.062 1577 G CA 0.131 45.204 45.100 -0.045 0.000 0.752 1577 G HN 1.224 nan 8.290 nan 0.000 0.487 1578 L N 3.852 125.018 121.223 -0.096 0.000 2.331 1578 L HA 0.480 4.820 4.340 0.000 0.000 0.278 1578 L C -1.222 175.596 176.870 -0.087 0.000 1.106 1578 L CA -1.676 53.063 54.840 -0.168 0.000 0.824 1578 L CB 0.827 42.753 42.059 -0.221 0.000 1.142 1578 L HN 0.204 nan 8.230 nan 0.000 0.443 1579 P HA 0.215 nan 4.420 nan 0.000 0.278 1579 P C -0.538 176.792 177.300 0.050 0.000 1.266 1579 P CA -0.534 62.558 63.100 -0.013 0.000 0.807 1579 P CB 1.230 32.923 31.700 -0.012 0.000 1.094 1580 D N -1.065 119.373 120.400 0.064 0.000 2.149 1580 D HA 0.019 4.659 4.640 0.000 0.000 0.201 1580 D C 0.466 176.842 176.300 0.126 0.000 0.972 1580 D CA 1.129 55.186 54.000 0.095 0.000 0.835 1580 D CB 0.155 40.992 40.800 0.061 0.000 0.966 1580 D HN 0.168 nan 8.370 nan 0.000 0.476 1581 V N -0.340 119.637 119.914 0.104 0.000 2.932 1581 V HA 0.557 4.678 4.120 0.000 0.000 0.307 1581 V C -1.467 174.689 176.094 0.103 0.000 1.147 1581 V CA -0.996 61.375 62.300 0.119 0.000 0.951 1581 V CB 2.107 33.985 31.823 0.093 0.000 1.031 1581 V HN -0.080 nan 8.190 nan 0.000 0.426 1582 V N 2.721 122.710 119.914 0.125 0.000 2.628 1582 V HA 0.870 4.990 4.120 0.000 0.000 0.306 1582 V C -0.229 175.939 176.094 0.125 0.000 1.045 1582 V CA -0.075 62.289 62.300 0.106 0.000 0.905 1582 V CB 1.851 33.728 31.823 0.092 0.000 0.997 1582 V HN 0.994 nan 8.190 nan 0.000 0.436 1583 T N 6.620 121.252 114.554 0.130 0.000 2.779 1583 T HA 0.710 5.061 4.350 0.000 0.000 0.280 1583 T C -0.589 174.236 174.700 0.209 0.000 0.987 1583 T CA -0.067 62.143 62.100 0.183 0.000 0.966 1583 T CB 1.027 70.007 68.868 0.187 0.000 0.933 1583 T HN 0.873 nan 8.240 nan 0.000 0.442 1584 I N 2.281 122.958 120.570 0.179 0.000 2.686 1584 I HA 0.384 4.554 4.170 0.000 0.000 0.295 1584 I C -0.336 175.615 176.117 -0.277 0.000 1.114 1584 I CA -0.893 60.435 61.300 0.046 0.000 1.038 1584 I CB 2.238 40.247 38.000 0.015 0.000 1.238 1584 I HN 0.512 nan 8.210 nan 0.000 0.420 1585 Q N 5.540 124.993 119.800 -0.578 0.000 2.300 1585 Q HA 0.019 4.359 4.340 0.000 0.000 0.280 1585 Q C -0.175 175.530 176.000 -0.492 0.000 1.033 1585 Q CA 0.104 55.256 55.803 -1.085 0.000 0.903 1585 Q CB 0.668 29.003 28.738 -0.672 0.000 1.195 1585 Q HN 0.623 nan 8.270 nan 0.000 0.386 1586 E N 2.714 122.656 120.200 -0.430 0.000 2.480 1586 E HA 0.047 4.397 4.350 0.000 0.000 0.258 1586 E C 0.526 177.046 176.600 -0.132 0.000 0.984 1586 E CA 0.987 57.273 56.400 -0.189 0.000 0.930 1586 E CB -0.026 29.600 29.700 -0.123 0.000 0.936 1586 E HN 0.860 nan 8.360 nan 0.000 0.466 1587 G N 4.072 112.829 108.800 -0.072 0.000 2.259 1587 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 1587 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 1587 G C 0.036 174.911 174.900 -0.041 0.000 1.001 1587 G CA 0.086 45.160 45.100 -0.043 0.000 0.627 1587 G HN 0.545 nan 8.290 nan 0.000 0.501 1588 K N 1.335 121.697 120.400 -0.064 0.000 2.237 1588 K HA 0.635 4.955 4.320 0.000 0.000 0.270 1588 K C 0.714 177.288 176.600 -0.043 0.000 1.015 1588 K CA 0.207 56.464 56.287 -0.050 0.000 0.949 1588 K CB 1.311 33.776 32.500 -0.058 0.000 0.976 1588 K HN 0.506 nan 8.250 nan 0.000 0.472 1589 A N 2.442 125.237 122.820 -0.042 0.000 2.351 1589 A HA 0.402 4.722 4.320 0.000 0.000 0.257 1589 A C -0.899 176.657 177.584 -0.046 0.000 1.087 1589 A CA -0.424 51.578 52.037 -0.058 0.000 0.798 1589 A CB 0.356 19.319 19.000 -0.061 0.000 1.033 1589 A HN 0.552 nan 8.150 nan 0.000 0.488 1590 L N 1.883 123.070 121.223 -0.059 0.000 2.409 1590 L HA 0.507 4.847 4.340 0.000 0.000 0.272 1590 L C -1.346 175.515 176.870 -0.015 0.000 0.980 1590 L CA -0.375 54.455 54.840 -0.016 0.000 0.826 1590 L CB 1.853 43.928 42.059 0.027 0.000 1.268 1590 L HN 0.655 nan 8.230 nan 0.000 0.407 1591 N N 6.142 124.850 118.700 0.014 0.000 2.417 1591 N HA 0.603 5.344 4.740 0.000 0.000 0.274 1591 N C -1.358 174.191 175.510 0.066 0.000 0.987 1591 N CA -0.238 52.837 53.050 0.041 0.000 0.912 1591 N CB 2.253 40.761 38.487 0.034 0.000 1.177 1591 N HN 0.560 nan 8.380 nan 0.000 0.490 1592 L N 1.164 122.454 121.223 0.113 0.000 2.381 1592 L HA 0.589 4.929 4.340 0.000 0.000 0.268 1592 L C -0.237 176.675 176.870 0.070 0.000 0.997 1592 L CA -0.587 54.254 54.840 0.002 0.000 0.818 1592 L CB 2.305 44.213 42.059 -0.250 0.000 1.310 1592 L HN 0.341 nan 8.230 nan 0.000 0.416 1593 T N 0.439 114.995 114.554 0.004 0.000 2.921 1593 T HA 0.295 4.645 4.350 0.000 0.000 0.297 1593 T C -1.250 173.418 174.700 -0.054 0.000 1.013 1593 T CA -0.382 61.717 62.100 -0.002 0.000 0.990 1593 T CB 1.799 70.677 68.868 0.016 0.000 1.023 1593 T HN 0.579 nan 8.240 nan 0.000 0.447 1594 C N 3.872 123.138 119.300 -0.055 0.000 2.345 1594 C HA 0.598 5.058 4.460 0.000 0.000 0.323 1594 C C -0.387 174.570 174.990 -0.056 0.000 1.276 1594 C CA -0.879 58.103 59.018 -0.059 0.000 1.543 1594 C CB -0.658 27.041 27.740 -0.069 0.000 2.211 1594 C HN 0.969 nan 8.230 nan 0.000 0.493 1595 N N 3.249 121.932 118.700 -0.029 0.000 2.434 1595 N HA 0.562 5.302 4.740 0.000 0.000 0.272 1595 N C -0.362 175.177 175.510 0.048 0.000 1.040 1595 N CA -0.391 52.666 53.050 0.011 0.000 0.956 1595 N CB 1.467 39.964 38.487 0.016 0.000 1.108 1595 N HN 0.637 nan 8.380 nan 0.000 0.481 1596 V N -0.897 119.078 119.914 0.102 0.000 3.046 1596 V HA 0.789 4.909 4.120 0.000 0.000 0.316 1596 V C -1.184 175.060 176.094 0.251 0.000 1.104 1596 V CA -1.031 61.349 62.300 0.133 0.000 1.006 1596 V CB 1.825 33.695 31.823 0.077 0.000 1.058 1596 V HN 0.835 nan 8.190 nan 0.000 0.440 1597 W N 0.796 122.115 121.300 0.032 0.000 3.296 1597 W HA 0.826 5.486 4.660 0.000 0.000 0.314 1597 W C -0.406 176.138 176.519 0.043 0.000 1.238 1597 W CA 0.233 57.602 57.345 0.039 0.000 1.193 1597 W CB 1.975 31.447 29.460 0.020 0.000 1.383 1597 W HN 1.195 nan 8.180 nan 0.000 0.545 1598 G N 2.399 110.576 108.800 -1.038 0.000 2.646 1598 G HA2 0.411 4.371 3.960 0.000 0.000 0.291 1598 G HA3 0.411 4.371 3.960 0.000 0.000 0.291 1598 G C -2.455 171.604 174.900 -1.402 0.000 1.445 1598 G CA -0.700 43.719 45.100 -1.134 0.000 0.814 1598 G HN 0.301 nan 8.290 nan 0.000 0.495 1599 D N 0.965 120.821 120.400 -0.908 0.000 2.389 1599 D HA 0.512 5.152 4.640 0.000 0.000 0.256 1599 D C -2.293 173.984 176.300 -0.039 0.000 1.239 1599 D CA -1.421 52.338 54.000 -0.401 0.000 0.925 1599 D CB 2.458 43.127 40.800 -0.219 0.000 1.145 1599 D HN 0.167 nan 8.370 nan 0.000 0.542 1600 P HA 0.329 nan 4.420 nan 0.000 0.276 1600 P C -2.647 174.525 177.300 -0.213 0.000 1.244 1600 P CA -1.582 61.435 63.100 -0.138 0.000 0.801 1600 P CB -0.183 31.460 31.700 -0.096 0.000 1.006 1601 P HA 0.021 nan 4.420 nan 0.000 0.263 1601 P C -2.059 175.202 177.300 -0.066 0.000 1.175 1601 P CA -0.099 62.903 63.100 -0.163 0.000 0.761 1601 P CB -1.014 30.629 31.700 -0.096 0.000 0.794 1602 P HA 0.188 nan 4.420 nan 0.000 0.279 1602 P C -0.669 176.693 177.300 0.103 0.000 1.276 1602 P CA -0.384 62.715 63.100 -0.002 0.000 0.801 1602 P CB 0.971 32.641 31.700 -0.050 0.000 1.127 1603 E N -0.667 119.517 120.200 -0.027 0.000 2.232 1603 E HA 0.546 4.896 4.350 0.000 0.000 0.264 1603 E C -0.827 175.550 176.600 -0.372 0.000 0.973 1603 E CA -1.142 55.206 56.400 -0.087 0.000 0.849 1603 E CB 1.833 31.530 29.700 -0.005 0.000 1.198 1603 E HN 0.281 nan 8.360 nan 0.000 0.407 1604 V N -1.210 118.356 119.914 -0.580 0.000 2.914 1604 V HA 0.822 4.942 4.120 0.000 0.000 0.314 1604 V C -0.680 175.187 176.094 -0.378 0.000 1.084 1604 V CA -0.382 61.550 62.300 -0.614 0.000 0.963 1604 V CB 1.436 32.674 31.823 -0.974 0.000 1.025 1604 V HN 0.928 nan 8.190 nan 0.000 0.432 1605 S N 1.568 117.046 115.700 -0.370 0.000 2.651 1605 S HA 0.868 5.338 4.470 0.000 0.000 0.279 1605 S C -1.616 172.812 174.600 -0.287 0.000 1.148 1605 S CA -0.764 57.332 58.200 -0.174 0.000 0.837 1605 S CB 1.575 64.753 63.200 -0.037 0.000 1.138 1605 S HN 0.933 nan 8.310 nan 0.000 0.478 1606 W N 0.125 121.460 121.300 0.058 0.000 2.781 1606 W HA 0.785 5.445 4.660 0.000 0.000 0.345 1606 W C -0.951 175.622 176.519 0.090 0.000 1.085 1606 W CA -0.792 56.623 57.345 0.117 0.000 1.198 1606 W CB 1.304 30.899 29.460 0.224 0.000 1.423 1606 W HN 0.555 nan 8.180 nan 0.000 0.532 1607 L N 2.077 123.500 121.223 0.333 0.000 2.354 1607 L HA 0.621 4.961 4.340 0.000 0.000 0.264 1607 L C -0.352 176.576 176.870 0.096 0.000 1.008 1607 L CA -1.256 53.676 54.840 0.154 0.000 0.819 1607 L CB 2.042 44.129 42.059 0.047 0.000 1.339 1607 L HN 0.281 nan 8.230 nan 0.000 0.420 1608 K N 1.719 122.087 120.400 -0.053 0.000 2.471 1608 K HA 0.346 4.666 4.320 0.000 0.000 0.252 1608 K C -0.600 175.857 176.600 -0.238 0.000 0.938 1608 K CA -0.557 55.530 56.287 -0.333 0.000 0.796 1608 K CB 1.172 33.419 32.500 -0.421 0.000 1.161 1608 K HN 0.705 nan 8.250 nan 0.000 0.425 1609 N N 4.223 122.759 118.700 -0.275 0.000 2.699 1609 N HA -0.186 4.554 4.740 0.000 0.000 0.256 1609 N C -0.893 174.555 175.510 -0.103 0.000 0.993 1609 N CA 0.791 53.741 53.050 -0.166 0.000 0.759 1609 N CB -0.388 38.011 38.487 -0.147 0.000 0.906 1609 N HN 0.754 nan 8.380 nan 0.000 0.541 1610 E N -2.793 117.354 120.200 -0.089 0.000 3.170 1610 E HA -0.235 4.115 4.350 0.000 0.000 0.284 1610 E C -0.559 176.021 176.600 -0.033 0.000 0.967 1610 E CA 1.373 57.742 56.400 -0.052 0.000 0.919 1610 E CB -0.947 28.727 29.700 -0.044 0.000 1.469 1610 E HN 0.668 nan 8.360 nan 0.000 0.444 1611 K N -0.331 120.049 120.400 -0.033 0.000 2.316 1611 K HA 0.676 4.996 4.320 0.000 0.000 0.251 1611 K C -0.064 176.547 176.600 0.019 0.000 0.934 1611 K CA -0.165 56.116 56.287 -0.011 0.000 0.802 1611 K CB 1.815 34.304 32.500 -0.019 0.000 1.171 1611 K HN 0.104 nan 8.250 nan 0.000 0.426 1612 A N 2.310 125.151 122.820 0.034 0.000 2.584 1612 A HA 0.040 4.360 4.320 0.000 0.000 0.239 1612 A C -0.500 177.138 177.584 0.090 0.000 1.043 1612 A CA 0.125 52.203 52.037 0.068 0.000 0.756 1612 A CB -0.228 18.804 19.000 0.054 0.000 0.963 1612 A HN 0.566 nan 8.150 nan 0.000 0.511 1613 L N 2.962 124.278 121.223 0.154 0.000 2.307 1613 L HA 0.705 5.045 4.340 0.000 0.000 0.284 1613 L C 0.255 177.219 176.870 0.158 0.000 1.023 1613 L CA 0.083 55.023 54.840 0.167 0.000 0.810 1613 L CB 1.513 43.727 42.059 0.258 0.000 1.231 1613 L HN 0.813 nan 8.230 nan 0.000 0.423 1614 A N 4.684 127.565 122.820 0.101 0.000 2.292 1614 A HA 0.448 4.768 4.320 0.000 0.000 0.319 1614 A C -0.443 177.165 177.584 0.040 0.000 1.206 1614 A CA -0.558 51.526 52.037 0.078 0.000 0.835 1614 A CB 0.661 19.695 19.000 0.057 0.000 1.164 1614 A HN 0.754 nan 8.150 nan 0.000 0.505 1615 Q N 1.622 121.438 119.800 0.028 0.000 2.274 1615 Q HA 0.291 4.631 4.340 0.000 0.000 0.280 1615 Q C 0.196 176.188 176.000 -0.014 0.000 1.047 1615 Q CA 0.832 56.621 55.803 -0.024 0.000 0.907 1615 Q CB 0.381 29.116 28.738 -0.005 0.000 1.171 1615 Q HN 0.871 nan 8.270 nan 0.000 0.381 1616 T N -0.101 114.432 114.554 -0.035 0.000 2.773 1616 T HA 0.249 4.599 4.350 0.000 0.000 0.278 1616 T C 0.329 175.013 174.700 -0.027 0.000 1.011 1616 T CA -0.743 61.351 62.100 -0.010 0.000 1.014 1616 T CB 0.924 69.804 68.868 0.019 0.000 1.293 1616 T HN 0.477 nan 8.240 nan 0.000 0.554 1617 D N -0.760 119.637 120.400 -0.005 0.000 2.264 1617 D HA -0.012 4.628 4.640 0.000 0.000 0.208 1617 D C 1.450 177.746 176.300 -0.007 0.000 0.966 1617 D CA 1.253 55.246 54.000 -0.013 0.000 0.864 1617 D CB -0.169 40.630 40.800 -0.000 0.000 0.933 1617 D HN 0.748 nan 8.370 nan 0.000 0.499 1618 H N -0.680 118.337 119.070 -0.088 0.000 2.361 1618 H HA 0.124 4.680 4.556 0.000 0.000 0.308 1618 H C 0.143 175.375 175.328 -0.161 0.000 1.053 1618 H CA 0.682 56.669 56.048 -0.101 0.000 1.377 1618 H CB 0.089 29.807 29.762 -0.072 0.000 1.434 1618 H HN 0.001 nan 8.280 nan 0.000 0.548 1619 C N 2.927 122.107 119.300 -0.201 0.000 2.170 1619 C HA 0.376 4.836 4.460 0.000 0.000 0.339 1619 C C -0.333 174.440 174.990 -0.363 0.000 1.056 1619 C CA -0.747 58.038 59.018 -0.388 0.000 1.535 1619 C CB -2.276 25.321 27.740 -0.239 0.000 1.785 1619 C HN 0.555 nan 8.230 nan 0.000 0.440 1620 N N 4.941 123.396 118.700 -0.408 0.000 2.426 1620 N HA 0.476 5.216 4.740 0.000 0.000 0.275 1620 N C -1.224 174.090 175.510 -0.326 0.000 1.019 1620 N CA -0.101 52.779 53.050 -0.284 0.000 0.941 1620 N CB 0.826 39.193 38.487 -0.201 0.000 1.123 1620 N HN 0.686 nan 8.380 nan 0.000 0.486 1621 L N 3.391 124.486 121.223 -0.213 0.000 2.349 1621 L HA 0.520 4.860 4.340 0.000 0.000 0.278 1621 L C -0.065 176.879 176.870 0.123 0.000 0.996 1621 L CA -0.669 54.076 54.840 -0.158 0.000 0.825 1621 L CB 1.642 43.529 42.059 -0.287 0.000 1.243 1621 L HN 0.321 nan 8.230 nan 0.000 0.412 1622 K N 2.744 123.309 120.400 0.275 0.000 2.400 1622 K HA 0.682 5.002 4.320 0.000 0.000 0.246 1622 K C -1.629 175.301 176.600 0.550 0.000 0.995 1622 K CA -0.853 55.646 56.287 0.353 0.000 0.840 1622 K CB 3.092 35.750 32.500 0.263 0.000 1.293 1622 K HN 0.270 nan 8.250 nan 0.000 0.445 1623 F N 1.680 121.791 119.950 0.268 0.000 2.730 1623 F HA 0.311 4.838 4.527 0.000 0.000 0.335 1623 F C -1.371 174.527 175.800 0.164 0.000 1.212 1623 F CA -0.585 57.536 58.000 0.203 0.000 1.016 1623 F CB 1.414 40.508 39.000 0.156 0.000 1.290 1623 F HN 0.463 nan 8.300 nan 0.000 0.495 1624 E N 4.189 124.332 120.200 -0.095 0.000 2.199 1624 E HA 0.629 4.979 4.350 0.000 0.000 0.269 1624 E C 0.096 176.518 176.600 -0.297 0.000 0.899 1624 E CA -0.483 55.839 56.400 -0.129 0.000 0.772 1624 E CB 1.871 31.665 29.700 0.156 0.000 1.155 1624 E HN 0.884 nan 8.360 nan 0.000 0.408 1625 A N 2.585 125.253 122.820 -0.254 0.000 2.798 1625 A HA -0.248 4.072 4.320 0.000 0.000 0.282 1625 A C 1.322 178.738 177.584 -0.280 0.000 1.464 1625 A CA 1.251 53.169 52.037 -0.198 0.000 0.844 1625 A CB -2.337 16.612 19.000 -0.085 0.000 1.006 1625 A HN 1.405 nan 8.150 nan 0.000 0.577 1626 G N -1.249 107.199 108.800 -0.585 0.000 2.168 1626 G HA2 -0.287 3.674 3.960 0.000 0.000 0.257 1626 G HA3 -0.287 3.674 3.960 0.000 0.000 0.257 1626 G C 0.627 175.401 174.900 -0.209 0.000 0.997 1626 G CA 1.571 46.357 45.100 -0.523 0.000 0.708 1626 G HN 2.355 nan 8.290 nan 0.000 0.520 1627 R N -2.242 118.132 120.500 -0.210 0.000 2.580 1627 R HA 0.240 4.580 4.340 0.000 0.000 0.285 1627 R C -0.224 176.157 176.300 0.136 0.000 0.947 1627 R CA 0.617 56.774 56.100 0.094 0.000 1.102 1627 R CB 0.305 30.648 30.300 0.073 0.000 1.696 1627 R HN 0.272 nan 8.270 nan 0.000 0.506 1628 T N 1.298 115.891 114.554 0.066 0.000 2.890 1628 T HA 0.676 5.026 4.350 0.000 0.000 0.295 1628 T C -0.928 173.760 174.700 -0.019 0.000 0.993 1628 T CA -0.499 61.565 62.100 -0.061 0.000 0.979 1628 T CB 1.713 70.444 68.868 -0.229 0.000 0.967 1628 T HN 0.317 nan 8.240 nan 0.000 0.441 1629 A N 3.480 126.297 122.820 -0.005 0.000 2.276 1629 A HA 0.750 5.070 4.320 0.000 0.000 0.316 1629 A C -1.184 176.441 177.584 0.068 0.000 1.229 1629 A CA -0.620 51.539 52.037 0.204 0.000 0.851 1629 A CB 0.270 19.352 19.000 0.137 0.000 1.165 1629 A HN 0.827 nan 8.150 nan 0.000 0.513 1630 Y N 1.001 121.548 120.300 0.412 0.000 2.341 1630 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 1630 Y C -0.497 175.500 175.900 0.161 0.000 1.014 1630 Y CA -0.517 57.734 58.100 0.251 0.000 1.111 1630 Y CB 1.752 40.290 38.460 0.129 0.000 1.194 1630 Y HN 0.648 nan 8.280 nan 0.000 0.462 1631 F N 2.717 122.670 119.950 0.004 0.000 2.477 1631 F HA 0.644 5.171 4.527 0.000 0.000 0.335 1631 F C -0.809 174.869 175.800 -0.203 0.000 1.130 1631 F CA -0.325 57.469 58.000 -0.343 0.000 0.948 1631 F CB 1.201 39.897 39.000 -0.506 0.000 1.154 1631 F HN 0.385 nan 8.300 nan 0.000 0.439 1632 T N 7.712 121.932 114.554 -0.555 0.000 2.881 1632 T HA 0.523 4.873 4.350 0.000 0.000 0.291 1632 T C -0.565 173.781 174.700 -0.589 0.000 0.990 1632 T CA -0.430 61.428 62.100 -0.402 0.000 0.976 1632 T CB 1.167 69.896 68.868 -0.230 0.000 0.970 1632 T HN 0.409 nan 8.240 nan 0.000 0.438 1633 I N 3.362 123.643 120.570 -0.483 0.000 2.362 1633 I HA 0.347 4.518 4.170 0.000 0.000 0.289 1633 I C 0.656 176.544 176.117 -0.381 0.000 0.994 1633 I CA -0.656 60.330 61.300 -0.524 0.000 1.158 1633 I CB 1.299 39.042 38.000 -0.429 0.000 1.315 1633 I HN 0.604 nan 8.210 nan 0.000 0.451 1634 N N 6.431 124.857 118.700 -0.457 0.000 2.968 1634 N HA 0.239 4.979 4.740 0.000 0.000 0.271 1634 N C 0.160 175.609 175.510 -0.102 0.000 1.174 1634 N CA 0.049 52.964 53.050 -0.224 0.000 1.096 1634 N CB 0.231 38.632 38.487 -0.144 0.000 1.403 1634 N HN 1.004 nan 8.380 nan 0.000 0.522 1635 G N 1.664 110.423 108.800 -0.068 0.000 2.830 1635 G HA2 -0.201 3.759 3.960 0.000 0.000 0.298 1635 G HA3 -0.201 3.759 3.960 0.000 0.000 0.298 1635 G C -0.352 174.596 174.900 0.080 0.000 1.031 1635 G CA -0.681 44.435 45.100 0.027 0.000 1.179 1635 G HN 0.371 nan 8.290 nan 0.000 0.527 1636 V N 2.547 122.468 119.914 0.011 0.000 2.450 1636 V HA 0.459 4.580 4.120 0.000 0.000 0.281 1636 V C 1.336 177.465 176.094 0.059 0.000 1.019 1636 V CA 0.657 62.983 62.300 0.043 0.000 1.062 1636 V CB 0.884 32.717 31.823 0.017 0.000 0.979 1636 V HN 1.375 nan 8.190 nan 0.000 0.477 1637 S N 2.991 118.756 115.700 0.109 0.000 2.713 1637 S HA 0.284 4.754 4.470 0.000 0.000 0.283 1637 S C 1.409 176.048 174.600 0.065 0.000 1.161 1637 S CA 0.060 58.297 58.200 0.061 0.000 0.999 1637 S CB 1.543 64.770 63.200 0.045 0.000 1.039 1637 S HN 0.880 nan 8.310 nan 0.000 0.548 1638 T N -1.176 113.403 114.554 0.042 0.000 2.833 1638 T HA -0.058 4.292 4.350 0.000 0.000 0.269 1638 T C 1.990 176.727 174.700 0.063 0.000 1.054 1638 T CA 1.106 63.236 62.100 0.050 0.000 1.135 1638 T CB -1.096 67.793 68.868 0.036 0.000 0.869 1638 T HN 0.946 nan 8.240 nan 0.000 0.466 1639 A N 2.097 124.949 122.820 0.053 0.000 2.076 1639 A HA -0.112 4.208 4.320 0.000 0.000 0.220 1639 A C 2.055 179.697 177.584 0.097 0.000 1.160 1639 A CA 1.573 53.642 52.037 0.054 0.000 0.653 1639 A CB -0.635 18.383 19.000 0.030 0.000 0.801 1639 A HN 0.495 nan 8.150 nan 0.000 0.455 1640 D N 0.252 120.740 120.400 0.147 0.000 2.355 1640 D HA 0.009 4.649 4.640 0.000 0.000 0.218 1640 D C 1.051 177.534 176.300 0.304 0.000 1.004 1640 D CA 0.838 54.984 54.000 0.243 0.000 0.880 1640 D CB -0.095 40.849 40.800 0.239 0.000 0.911 1640 D HN 0.563 nan 8.370 nan 0.000 0.528 1641 S N -0.312 115.506 115.700 0.197 0.000 2.593 1641 S HA 0.566 5.036 4.470 0.000 0.000 0.269 1641 S C 0.614 175.299 174.600 0.143 0.000 1.334 1641 S CA 0.075 58.395 58.200 0.200 0.000 1.015 1641 S CB 2.096 65.371 63.200 0.126 0.000 0.912 1641 S HN 0.281 nan 8.310 nan 0.000 0.541 1642 G N 0.782 109.659 108.800 0.129 0.000 2.369 1642 G HA2 0.227 4.187 3.960 0.000 0.000 0.293 1642 G HA3 0.227 4.187 3.960 0.000 0.000 0.293 1642 G C -1.962 172.902 174.900 -0.060 0.000 1.301 1642 G CA -1.199 43.873 45.100 -0.046 0.000 0.913 1642 G HN 0.730 nan 8.290 nan 0.000 0.540 1643 K N 0.634 120.926 120.400 -0.179 0.000 2.267 1643 K HA 0.503 4.823 4.320 0.000 0.000 0.282 1643 K C -1.142 175.245 176.600 -0.354 0.000 1.078 1643 K CA -0.173 56.001 56.287 -0.188 0.000 0.903 1643 K CB 0.971 33.396 32.500 -0.125 0.000 1.111 1643 K HN 0.404 nan 8.250 nan 0.000 0.475 1644 Y N 0.102 120.080 120.300 -0.538 0.000 2.496 1644 Y HA 0.590 5.140 4.550 0.000 0.000 0.331 1644 Y C 0.883 176.423 175.900 -0.600 0.000 1.140 1644 Y CA -0.627 57.086 58.100 -0.644 0.000 1.166 1644 Y CB 2.233 39.981 38.460 -1.187 0.000 1.249 1644 Y HN 0.627 nan 8.280 nan 0.000 0.479 1645 G N 1.160 109.932 108.800 -0.048 0.000 2.682 1645 G HA2 0.515 4.475 3.960 0.000 0.000 0.300 1645 G HA3 0.515 4.475 3.960 0.000 0.000 0.300 1645 G C -2.451 172.541 174.900 0.154 0.000 1.391 1645 G CA -0.742 44.382 45.100 0.040 0.000 0.990 1645 G HN 0.531 nan 8.290 nan 0.000 0.501 1646 L N 2.370 123.607 121.223 0.024 0.000 2.272 1646 L HA 0.713 5.053 4.340 0.000 0.000 0.289 1646 L C -0.575 176.110 176.870 -0.309 0.000 1.032 1646 L CA -0.602 54.001 54.840 -0.395 0.000 0.810 1646 L CB 1.722 43.393 42.059 -0.648 0.000 1.205 1646 L HN 0.265 nan 8.230 nan 0.000 0.422 1647 V N 6.239 125.947 119.914 -0.343 0.000 2.347 1647 V HA 0.428 4.548 4.120 0.000 0.000 0.280 1647 V C -0.155 175.767 176.094 -0.288 0.000 1.021 1647 V CA -0.591 61.569 62.300 -0.233 0.000 0.847 1647 V CB 1.424 33.156 31.823 -0.152 0.000 0.990 1647 V HN 0.581 nan 8.190 nan 0.000 0.444 1648 V N 5.946 125.723 119.914 -0.228 0.000 2.513 1648 V HA 0.717 4.837 4.120 0.000 0.000 0.299 1648 V C -0.320 175.686 176.094 -0.146 0.000 1.035 1648 V CA -0.414 61.748 62.300 -0.230 0.000 0.889 1648 V CB 1.705 33.407 31.823 -0.202 0.000 0.988 1648 V HN 0.961 nan 8.190 nan 0.000 0.440 1649 K N 5.018 125.334 120.400 -0.141 0.000 2.525 1649 K HA 0.547 4.867 4.320 0.000 0.000 0.254 1649 K C -1.317 175.232 176.600 -0.085 0.000 0.934 1649 K CA -0.643 55.587 56.287 -0.095 0.000 0.802 1649 K CB 1.827 34.273 32.500 -0.090 0.000 1.295 1649 K HN 0.915 nan 8.250 nan 0.000 0.433 1650 N N 1.516 120.172 118.700 -0.073 0.000 3.102 1650 N HA 0.184 4.924 4.740 0.000 0.000 0.299 1650 N C 0.130 175.564 175.510 -0.127 0.000 1.482 1650 N CA -0.790 52.201 53.050 -0.098 0.000 0.785 1650 N CB 0.572 38.996 38.487 -0.104 0.000 1.680 1650 N HN 0.606 nan 8.380 nan 0.000 0.594 1651 K N -0.962 119.295 120.400 -0.239 0.000 2.360 1651 K HA -0.102 4.218 4.320 0.000 0.000 0.201 1651 K C 0.538 176.936 176.600 -0.335 0.000 1.046 1651 K CA 1.302 57.386 56.287 -0.338 0.000 0.945 1651 K CB -0.481 31.728 32.500 -0.485 0.000 0.750 1651 K HN 0.557 nan 8.250 nan 0.000 0.464 1652 Y N 0.738 121.010 120.300 -0.047 0.000 2.497 1652 Y HA 0.226 4.776 4.550 0.000 0.000 0.265 1652 Y C 1.219 177.102 175.900 -0.028 0.000 1.111 1652 Y CA -0.078 58.001 58.100 -0.035 0.000 1.288 1652 Y CB 1.268 39.709 38.460 -0.031 0.000 1.082 1652 Y HN 0.340 nan 8.280 nan 0.000 0.536 1653 G N -0.426 108.426 108.800 0.086 0.000 2.341 1653 G HA2 0.354 4.314 3.960 0.000 0.000 0.293 1653 G HA3 0.354 4.314 3.960 0.000 0.000 0.293 1653 G C -1.483 173.425 174.900 0.013 0.000 1.298 1653 G CA -0.416 44.710 45.100 0.044 0.000 0.868 1653 G HN 0.149 nan 8.290 nan 0.000 0.540 1654 S N -1.289 114.412 115.700 0.001 0.000 2.638 1654 S HA 0.890 5.361 4.470 0.000 0.000 0.274 1654 S C -1.198 173.390 174.600 -0.019 0.000 1.157 1654 S CA -0.714 57.473 58.200 -0.022 0.000 0.826 1654 S CB 2.911 66.085 63.200 -0.044 0.000 1.139 1654 S HN 0.868 nan 8.310 nan 0.000 0.474 1655 E N -0.162 120.015 120.200 -0.038 0.000 2.390 1655 E HA 0.567 4.917 4.350 0.000 0.000 0.277 1655 E C -1.449 175.113 176.600 -0.062 0.000 0.939 1655 E CA -0.790 55.588 56.400 -0.036 0.000 0.769 1655 E CB 2.591 32.279 29.700 -0.021 0.000 1.251 1655 E HN 0.716 nan 8.360 nan 0.000 0.450 1656 T N 0.706 115.230 114.554 -0.049 0.000 2.856 1656 T HA 0.385 4.735 4.350 0.000 0.000 0.283 1656 T C -0.628 174.054 174.700 -0.031 0.000 1.008 1656 T CA -0.610 61.456 62.100 -0.056 0.000 0.997 1656 T CB 1.660 70.502 68.868 -0.043 0.000 0.992 1656 T HN 0.210 nan 8.240 nan 0.000 0.454 1657 S N 1.909 117.596 115.700 -0.023 0.000 2.552 1657 S HA 0.404 4.874 4.470 0.000 0.000 0.314 1657 S C -1.184 173.482 174.600 0.110 0.000 1.099 1657 S CA -0.821 57.397 58.200 0.031 0.000 1.070 1657 S CB 0.387 63.595 63.200 0.014 0.000 0.998 1657 S HN 0.591 nan 8.310 nan 0.000 0.474 1658 D N 3.960 124.425 120.400 0.108 0.000 2.163 1658 D HA 0.524 5.164 4.640 0.000 0.000 0.248 1658 D C -0.603 175.834 176.300 0.229 0.000 1.035 1658 D CA -0.004 54.057 54.000 0.102 0.000 0.872 1658 D CB 1.394 42.211 40.800 0.028 0.000 1.183 1658 D HN 0.547 nan 8.370 nan 0.000 0.445 1659 F N -1.754 118.211 119.950 0.026 0.000 2.608 1659 F HA 0.479 5.006 4.527 0.000 0.000 0.309 1659 F C -0.834 175.008 175.800 0.071 0.000 1.103 1659 F CA -0.904 57.105 58.000 0.015 0.000 0.954 1659 F CB 1.338 40.310 39.000 -0.046 0.000 1.267 1659 F HN -0.080 nan 8.300 nan 0.000 0.444 1660 T N 2.828 117.469 114.554 0.144 0.000 2.824 1660 T HA 0.589 4.939 4.350 0.000 0.000 0.280 1660 T C -0.771 174.049 174.700 0.201 0.000 0.995 1660 T CA -0.632 61.532 62.100 0.107 0.000 1.009 1660 T CB 1.733 70.647 68.868 0.078 0.000 0.955 1660 T HN 0.555 nan 8.240 nan 0.000 0.452 1661 V N 4.055 124.104 119.914 0.226 0.000 2.334 1661 V HA 0.543 4.663 4.120 0.000 0.000 0.281 1661 V C 0.217 176.423 176.094 0.186 0.000 1.016 1661 V CA -0.691 61.750 62.300 0.234 0.000 0.832 1661 V CB 1.066 33.067 31.823 0.296 0.000 0.999 1661 V HN 1.063 nan 8.190 nan 0.000 0.439 1662 S N 4.661 120.454 115.700 0.155 0.000 2.568 1662 S HA 0.896 5.366 4.470 0.000 0.000 0.302 1662 S C -0.906 173.783 174.600 0.148 0.000 1.082 1662 S CA -0.732 57.552 58.200 0.140 0.000 1.009 1662 S CB 2.254 65.530 63.200 0.125 0.000 1.069 1662 S HN 0.348 nan 8.310 nan 0.000 0.500 1663 V N 2.531 122.529 119.914 0.140 0.000 2.789 1663 V HA 0.680 4.800 4.120 0.000 0.000 0.311 1663 V C -0.947 175.251 176.094 0.173 0.000 1.073 1663 V CA -0.883 61.476 62.300 0.099 0.000 0.921 1663 V CB 1.477 33.329 31.823 0.049 0.000 1.009 1663 V HN 0.952 nan 8.190 nan 0.000 0.426 1664 F N 2.506 122.481 119.950 0.041 0.000 2.546 1664 F HA 0.815 5.342 4.527 0.000 0.000 0.320 1664 F C -0.577 175.241 175.800 0.030 0.000 1.076 1664 F CA -1.225 56.794 58.000 0.032 0.000 0.928 1664 F CB 1.122 40.138 39.000 0.028 0.000 1.189 1664 F HN 0.254 nan 8.300 nan 0.000 0.465 1665 I N 4.795 125.442 120.570 0.129 0.000 2.371 1665 I HA 0.269 4.439 4.170 0.000 0.000 0.290 1665 I C -1.792 174.392 176.117 0.111 0.000 1.028 1665 I CA -1.789 59.535 61.300 0.039 0.000 1.345 1665 I CB 0.993 39.024 38.000 0.052 0.000 1.407 1665 I HN 0.529 nan 8.210 nan 0.000 0.501 1666 P HA 0.163 nan 4.420 nan 0.000 0.276 1666 P C -0.188 177.159 177.300 0.077 0.000 1.261 1666 P CA -0.500 62.658 63.100 0.096 0.000 0.800 1666 P CB 0.830 32.542 31.700 0.021 0.000 1.066 1667 E N 0.000 120.249 120.200 0.082 0.000 2.725 1667 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1667 E CA 0.000 56.432 56.400 0.054 0.000 0.976 1667 E CB 0.000 29.729 29.700 0.048 0.000 0.812 1667 E HN 0.000 nan 8.360 nan 0.000 0.440