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_B 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 0.000 176.747 176.870 -0.204 0.000 1.165 1461 L CA 0.000 54.751 54.840 -0.149 0.000 0.813 1461 L CB 0.000 41.951 42.059 -0.179 0.000 0.961 1462 S N 1.258 116.826 115.700 -0.220 0.000 2.614 1462 S HA 0.892 5.362 4.470 -0.000 0.000 0.280 1462 S C -1.690 172.831 174.600 -0.131 0.000 1.111 1462 S CA -0.110 57.935 58.200 -0.257 0.000 0.847 1462 S CB 1.671 64.798 63.200 -0.121 0.000 1.079 1462 S HN 1.094 nan 8.310 nan 0.000 0.452 1463 A N 1.790 124.572 122.820 -0.065 0.000 2.414 1463 A HA 0.840 5.160 4.320 -0.000 0.000 0.306 1463 A C 0.085 177.740 177.584 0.119 0.000 1.054 1463 A CA -0.602 51.478 52.037 0.072 0.000 0.724 1463 A CB 0.930 19.996 19.000 0.111 0.000 1.267 1463 A HN 1.009 nan 8.150 nan 0.000 0.418 1464 T N 0.392 115.039 114.554 0.154 0.000 2.903 1464 T HA 0.279 4.629 4.350 -0.000 0.000 0.314 1464 T C -0.074 174.704 174.700 0.130 0.000 1.078 1464 T CA -0.326 61.869 62.100 0.158 0.000 1.114 1464 T CB 0.053 69.063 68.868 0.236 0.000 0.987 1464 T HN 0.541 nan 8.240 nan 0.000 0.548 1465 D N 1.262 121.722 120.400 0.101 0.000 2.472 1465 D HA 0.075 4.715 4.640 -0.000 0.000 0.237 1465 D C 0.591 176.918 176.300 0.045 0.000 1.141 1465 D CA 0.014 54.055 54.000 0.068 0.000 0.875 1465 D CB 0.356 41.189 40.800 0.054 0.000 1.192 1465 D HN 0.512 nan 8.370 nan 0.000 0.450 1466 L N 1.876 123.116 121.223 0.029 0.000 2.540 1466 L HA -0.064 4.275 4.340 -0.000 0.000 0.276 1466 L C 0.802 177.623 176.870 -0.082 0.000 1.212 1466 L CA 0.517 55.355 54.840 -0.002 0.000 0.893 1466 L CB 0.169 42.266 42.059 0.064 0.000 1.138 1466 L HN 0.169 nan 8.230 nan 0.000 0.491 1467 K N 3.751 123.986 120.400 -0.275 0.000 2.164 1467 K HA 0.582 4.902 4.320 -0.000 0.000 0.258 1467 K C -0.909 175.486 176.600 -0.341 0.000 0.951 1467 K CA -0.342 55.726 56.287 -0.366 0.000 0.844 1467 K CB 1.210 33.297 32.500 -0.687 0.000 1.099 1467 K HN 0.352 nan 8.250 nan 0.000 0.435 1468 I N 3.349 123.823 120.570 -0.160 0.000 2.336 1468 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 1468 I C -0.627 175.470 176.117 -0.033 0.000 0.991 1468 I CA -0.605 60.644 61.300 -0.086 0.000 1.227 1468 I CB 1.709 39.698 38.000 -0.019 0.000 1.366 1468 I HN 0.493 nan 8.210 nan 0.000 0.466 1469 Q N 4.844 124.653 119.800 0.015 0.000 2.310 1469 Q HA 0.434 4.774 4.340 -0.000 0.000 0.270 1469 Q C -1.246 174.764 176.000 0.018 0.000 1.025 1469 Q CA -0.492 55.363 55.803 0.085 0.000 0.772 1469 Q CB 1.868 30.771 28.738 0.275 0.000 1.253 1469 Q HN 0.664 nan 8.270 nan 0.000 0.450 1470 S N 2.337 118.041 115.700 0.008 0.000 2.545 1470 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 1470 S C 0.029 174.621 174.600 -0.013 0.000 1.299 1470 S CA -0.191 58.001 58.200 -0.013 0.000 1.048 1470 S CB 0.759 63.973 63.200 0.023 0.000 0.938 1470 S HN 0.772 nan 8.310 nan 0.000 0.496 1471 T N -1.148 113.379 114.554 -0.046 0.000 2.807 1471 T HA 0.718 5.068 4.350 -0.000 0.000 0.277 1471 T C 1.165 175.894 174.700 0.048 0.000 1.006 1471 T CA -0.402 61.676 62.100 -0.035 0.000 1.006 1471 T CB 1.036 69.847 68.868 -0.096 0.000 1.274 1471 T HN 0.423 nan 8.240 nan 0.000 0.569 1472 A N -0.299 122.543 122.820 0.037 0.000 2.067 1472 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 1472 A C 1.946 179.636 177.584 0.175 0.000 1.158 1472 A CA 1.270 53.363 52.037 0.094 0.000 0.661 1472 A CB -0.860 18.154 19.000 0.022 0.000 0.801 1472 A HN 0.909 nan 8.150 nan 0.000 0.452 1473 E N -1.789 118.436 120.200 0.041 0.000 2.415 1473 E HA 0.355 4.705 4.350 -0.000 0.000 0.197 1473 E C 1.026 177.457 176.600 -0.283 0.000 1.007 1473 E CA 0.297 56.692 56.400 -0.008 0.000 0.890 1473 E CB 0.414 30.078 29.700 -0.060 0.000 0.891 1473 E HN 0.592 nan 8.360 nan 0.000 0.496 1474 G N 0.557 108.990 108.800 -0.612 0.000 2.564 1474 G HA2 0.210 4.170 3.960 -0.000 0.000 0.139 1474 G HA3 0.210 4.170 3.960 -0.000 0.000 0.139 1474 G C -1.573 172.909 174.900 -0.695 0.000 1.147 1474 G CA -0.955 43.434 45.100 -1.185 0.000 1.031 1474 G HN 0.001 nan 8.290 nan 0.000 0.482 1475 I N 1.639 121.940 120.570 -0.448 0.000 2.509 1475 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 1475 I C -0.192 175.810 176.117 -0.191 0.000 1.020 1475 I CA -0.710 60.443 61.300 -0.245 0.000 1.088 1475 I CB 2.182 40.083 38.000 -0.164 0.000 1.267 1475 I HN 0.760 nan 8.210 nan 0.000 0.430 1476 Q N 6.465 126.192 119.800 -0.122 0.000 2.413 1476 Q HA 0.820 5.160 4.340 -0.000 0.000 0.276 1476 Q C -1.846 174.134 176.000 -0.033 0.000 1.099 1476 Q CA -0.962 54.792 55.803 -0.082 0.000 0.814 1476 Q CB 2.661 31.373 28.738 -0.043 0.000 1.379 1476 Q HN 0.542 nan 8.270 nan 0.000 0.436 1477 L N 2.483 123.668 121.223 -0.064 0.000 2.334 1477 L HA 0.733 5.073 4.340 -0.000 0.000 0.273 1477 L C -0.966 175.998 176.870 0.157 0.000 1.013 1477 L CA -1.182 53.628 54.840 -0.050 0.000 0.816 1477 L CB 1.054 43.054 42.059 -0.099 0.000 1.278 1477 L HN 0.852 nan 8.230 nan 0.000 0.431 1478 Y N -0.143 120.233 120.300 0.126 0.000 2.656 1478 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 1478 Y C -0.844 175.094 175.900 0.063 0.000 1.179 1478 Y CA -1.118 57.058 58.100 0.128 0.000 1.050 1478 Y CB 1.750 40.190 38.460 -0.033 0.000 1.308 1478 Y HN 0.456 nan 8.280 nan 0.000 0.456 1479 S N 1.069 116.870 115.700 0.168 0.000 2.540 1479 S HA 0.735 5.205 4.470 -0.000 0.000 0.275 1479 S C -2.056 172.528 174.600 -0.027 0.000 1.123 1479 S CA -0.623 57.631 58.200 0.091 0.000 0.907 1479 S CB 0.595 63.848 63.200 0.089 0.000 1.081 1479 S HN 0.533 nan 8.310 nan 0.000 0.476 1480 F N 2.927 123.012 119.950 0.225 0.000 2.410 1480 F HA 0.470 4.997 4.527 -0.000 0.000 0.349 1480 F C 0.633 176.491 175.800 0.098 0.000 1.117 1480 F CA -0.636 57.461 58.000 0.163 0.000 1.104 1480 F CB 1.460 40.545 39.000 0.143 0.000 1.122 1480 F HN 0.295 nan 8.300 nan 0.000 0.483 1481 V N 2.754 122.805 119.914 0.227 0.000 2.811 1481 V HA 0.110 4.230 4.120 -0.000 0.000 0.302 1481 V C 0.214 176.380 176.094 0.120 0.000 1.063 1481 V CA -0.048 62.328 62.300 0.127 0.000 1.088 1481 V CB 1.417 33.284 31.823 0.074 0.000 0.982 1481 V HN 0.764 nan 8.190 nan 0.000 0.485 1482 T N 4.201 118.788 114.554 0.055 0.000 2.744 1482 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 1482 T C 0.240 174.948 174.700 0.012 0.000 0.957 1482 T CA 0.984 63.103 62.100 0.032 0.000 1.002 1482 T CB 0.171 69.042 68.868 0.005 0.000 0.919 1482 T HN 1.342 nan 8.240 nan 0.000 0.468 1483 Y N -0.099 120.212 120.300 0.018 0.000 3.689 1483 Y HA 0.050 4.600 4.550 -0.000 0.000 0.221 1483 Y C 0.714 176.617 175.900 0.006 0.000 1.247 1483 Y CA 0.016 58.121 58.100 0.007 0.000 1.671 1483 Y CB -2.725 35.733 38.460 -0.005 0.000 1.521 1483 Y HN 2.501 nan 8.280 nan 0.000 0.632 1484 Y N -4.513 115.798 120.300 0.017 0.000 2.622 1484 Y HA 0.417 4.967 4.550 -0.000 0.000 0.029 1484 Y C 0.707 176.608 175.900 0.002 0.000 1.826 1484 Y CA -0.362 57.747 58.100 0.015 0.000 1.335 1484 Y CB -1.536 36.931 38.460 0.012 0.000 1.988 1484 Y HN 3.018 nan 8.280 nan 0.000 0.271 1485 V N 2.122 122.038 119.914 0.004 0.000 2.789 1485 V HA 0.842 4.962 4.120 -0.000 0.000 0.311 1485 V C 0.207 176.300 176.094 -0.000 0.000 1.073 1485 V CA -0.067 62.228 62.300 -0.008 0.000 0.921 1485 V CB 2.335 34.144 31.823 -0.023 0.000 1.009 1485 V HN 1.054 nan 8.190 nan 0.000 0.426 1486 E N 2.759 122.957 120.200 -0.003 0.000 2.451 1486 E HA 0.270 4.620 4.350 -0.000 0.000 0.194 1486 E C -0.605 175.999 176.600 0.007 0.000 1.027 1486 E CA 0.190 56.592 56.400 0.003 0.000 0.914 1486 E CB 0.431 30.133 29.700 0.003 0.000 1.054 1486 E HN 0.800 nan 8.360 nan 0.000 0.461 1487 D N 1.326 121.730 120.400 0.008 0.000 3.171 1487 D HA 0.032 4.672 4.640 -0.000 0.000 0.240 1487 D C -0.824 175.494 176.300 0.028 0.000 1.432 1487 D CA -0.187 53.825 54.000 0.019 0.000 0.892 1487 D CB 0.180 40.996 40.800 0.028 0.000 1.499 1487 D HN 0.129 nan 8.370 nan 0.000 0.597 1488 L N -0.135 121.099 121.223 0.019 0.000 2.315 1488 L HA 0.550 4.890 4.340 -0.000 0.000 0.283 1488 L C 0.041 176.935 176.870 0.041 0.000 1.089 1488 L CA -0.458 54.399 54.840 0.027 0.000 0.833 1488 L CB 0.563 42.627 42.059 0.007 0.000 1.170 1488 L HN -0.189 nan 8.230 nan 0.000 0.442 1489 K N 3.867 124.319 120.400 0.087 0.000 2.297 1489 K HA 0.534 4.853 4.320 -0.000 0.000 0.286 1489 K C -0.790 175.838 176.600 0.047 0.000 1.053 1489 K CA -0.512 55.818 56.287 0.071 0.000 0.940 1489 K CB 1.957 34.514 32.500 0.095 0.000 1.019 1489 K HN 0.536 nan 8.250 nan 0.000 0.475 1490 V N 3.205 123.127 119.914 0.013 0.000 2.540 1490 V HA 0.315 4.435 4.120 -0.000 0.000 0.302 1490 V C -0.468 175.633 176.094 0.011 0.000 1.035 1490 V CA -1.000 61.285 62.300 -0.025 0.000 0.873 1490 V CB 1.658 33.469 31.823 -0.021 0.000 0.992 1490 V HN 0.738 nan 8.190 nan 0.000 0.428 1491 N N 3.041 121.714 118.700 -0.046 0.000 2.410 1491 N HA 0.432 5.172 4.740 -0.000 0.000 0.287 1491 N C -1.881 173.637 175.510 0.013 0.000 1.044 1491 N CA -0.449 52.634 53.050 0.054 0.000 0.881 1491 N CB 1.968 40.474 38.487 0.031 0.000 1.405 1491 N HN 0.608 nan 8.380 nan 0.000 0.490 1492 W N 1.835 123.215 121.300 0.134 0.000 2.573 1492 W HA 0.496 5.156 4.660 -0.000 0.000 0.326 1492 W C 0.451 177.054 176.519 0.140 0.000 1.049 1492 W CA -0.430 57.010 57.345 0.159 0.000 1.220 1492 W CB 1.503 31.099 29.460 0.227 0.000 1.373 1492 W HN 0.430 nan 8.180 nan 0.000 0.507 1493 S N 1.041 116.952 115.700 0.352 0.000 2.600 1493 S HA 0.549 5.019 4.470 -0.000 0.000 0.300 1493 S C -1.341 173.376 174.600 0.194 0.000 1.087 1493 S CA -0.842 57.481 58.200 0.206 0.000 0.965 1493 S CB 1.895 65.149 63.200 0.091 0.000 1.089 1493 S HN 0.636 nan 8.310 nan 0.000 0.496 1494 H N 0.731 119.746 119.070 -0.092 0.000 2.823 1494 H HA 0.353 4.909 4.556 -0.000 0.000 0.332 1494 H C -0.584 174.584 175.328 -0.267 0.000 0.980 1494 H CA -0.435 55.394 56.048 -0.365 0.000 1.286 1494 H CB 0.301 29.850 29.762 -0.356 0.000 1.541 1494 H HN 1.030 nan 8.280 nan 0.000 0.521 1495 N N 3.509 121.966 118.700 -0.404 0.000 2.714 1495 N HA -0.253 4.487 4.740 -0.000 0.000 0.252 1495 N C 0.964 176.350 175.510 -0.207 0.000 1.014 1495 N CA 0.745 53.593 53.050 -0.336 0.000 0.735 1495 N CB -0.774 37.425 38.487 -0.481 0.000 0.924 1495 N HN 1.047 nan 8.380 nan 0.000 0.540 1496 G N -2.125 106.599 108.800 -0.126 0.000 2.179 1496 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 1496 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 1496 G C 0.064 174.926 174.900 -0.063 0.000 0.977 1496 G CA 0.472 45.526 45.100 -0.077 0.000 0.641 1496 G HN 0.485 nan 8.290 nan 0.000 0.533 1497 S N 0.091 115.745 115.700 -0.078 0.000 2.537 1497 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 1497 S C 0.549 175.143 174.600 -0.010 0.000 1.092 1497 S CA 0.117 58.285 58.200 -0.053 0.000 1.048 1497 S CB 1.772 64.923 63.200 -0.082 0.000 1.053 1497 S HN 1.534 nan 8.310 nan 0.000 0.501 1498 A N 2.352 125.170 122.820 -0.003 0.000 2.498 1498 A HA 0.411 4.731 4.320 -0.000 0.000 0.239 1498 A C -0.110 177.447 177.584 -0.046 0.000 1.068 1498 A CA -0.057 51.988 52.037 0.013 0.000 0.766 1498 A CB -0.344 18.665 19.000 0.015 0.000 1.003 1498 A HN 0.780 nan 8.150 nan 0.000 0.497 1499 I N 1.853 122.353 120.570 -0.117 0.000 2.325 1499 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 1499 I C 1.286 177.028 176.117 -0.626 0.000 1.019 1499 I CA -0.168 60.928 61.300 -0.340 0.000 1.302 1499 I CB 0.912 38.667 38.000 -0.409 0.000 1.401 1499 I HN 0.853 nan 8.210 nan 0.000 0.485 1500 R N 6.119 126.395 120.500 -0.372 0.000 2.442 1500 R HA 0.318 4.658 4.340 -0.000 0.000 0.291 1500 R C -1.227 174.838 176.300 -0.391 0.000 1.069 1500 R CA 0.124 56.058 56.100 -0.277 0.000 1.022 1500 R CB -0.238 29.996 30.300 -0.110 0.000 0.976 1500 R HN 0.545 nan 8.270 nan 0.000 0.443 1501 Y N 0.738 121.049 120.300 0.018 0.000 2.419 1501 Y HA 0.536 5.086 4.550 -0.000 0.000 0.328 1501 Y C 1.129 177.033 175.900 0.006 0.000 1.162 1501 Y CA 0.459 58.561 58.100 0.004 0.000 1.174 1501 Y CB 2.505 40.961 38.460 -0.007 0.000 1.228 1501 Y HN 0.966 nan 8.280 nan 0.000 0.473 1502 S N -1.089 114.718 115.700 0.179 0.000 2.880 1502 S HA 0.287 4.757 4.470 -0.000 0.000 0.308 1502 S C -0.347 174.303 174.600 0.084 0.000 1.195 1502 S CA -0.840 57.419 58.200 0.099 0.000 0.866 1502 S CB 1.172 64.408 63.200 0.061 0.000 1.254 1502 S HN 0.510 nan 8.310 nan 0.000 0.571 1503 D N 0.092 120.526 120.400 0.056 0.000 2.312 1503 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 1503 D C 1.667 177.992 176.300 0.041 0.000 0.964 1503 D CA 0.604 54.631 54.000 0.044 0.000 0.877 1503 D CB -0.155 40.664 40.800 0.033 0.000 0.924 1503 D HN 0.445 nan 8.370 nan 0.000 0.515 1504 R N 0.274 120.800 120.500 0.043 0.000 2.080 1504 R HA 0.051 4.391 4.340 -0.000 0.000 0.222 1504 R C -0.048 176.269 176.300 0.029 0.000 1.107 1504 R CA 0.625 56.743 56.100 0.031 0.000 0.980 1504 R CB 0.463 30.782 30.300 0.031 0.000 0.879 1504 R HN -0.082 nan 8.270 nan 0.000 0.439 1505 V N 3.896 123.845 119.914 0.058 0.000 2.378 1505 V HA 0.290 4.410 4.120 -0.000 0.000 0.288 1505 V C -0.727 175.478 176.094 0.186 0.000 1.016 1505 V CA -0.716 61.631 62.300 0.078 0.000 0.840 1505 V CB 1.375 33.226 31.823 0.046 0.000 0.994 1505 V HN 0.229 nan 8.190 nan 0.000 0.431 1506 K N 1.797 122.275 120.400 0.130 0.000 2.482 1506 K HA 0.810 5.130 4.320 -0.000 0.000 0.257 1506 K C -1.074 175.489 176.600 -0.062 0.000 0.969 1506 K CA -0.658 55.669 56.287 0.066 0.000 0.842 1506 K CB 2.634 35.175 32.500 0.068 0.000 1.359 1506 K HN 0.443 nan 8.250 nan 0.000 0.441 1507 T N -0.418 113.903 114.554 -0.388 0.000 2.916 1507 T HA 0.791 5.141 4.350 -0.000 0.000 0.292 1507 T C -0.761 173.353 174.700 -0.977 0.000 1.055 1507 T CA -0.252 61.456 62.100 -0.653 0.000 1.009 1507 T CB 1.681 70.143 68.868 -0.676 0.000 1.118 1507 T HN 0.898 nan 8.240 nan 0.000 0.497 1508 G N 0.512 108.341 108.800 -1.619 0.000 2.600 1508 G HA2 0.619 4.579 3.960 -0.000 0.000 0.293 1508 G HA3 0.619 4.579 3.960 -0.000 0.000 0.293 1508 G C -1.313 172.807 174.900 -1.299 0.000 1.408 1508 G CA -0.027 44.166 45.100 -1.511 0.000 0.782 1508 G HN 1.407 nan 8.290 nan 0.000 0.482 1509 V N -2.289 117.254 119.914 -0.618 0.000 2.588 1509 V HA 0.896 5.016 4.120 -0.000 0.000 0.304 1509 V C -0.676 175.464 176.094 0.076 0.000 1.042 1509 V CA -0.612 61.539 62.300 -0.249 0.000 0.877 1509 V CB 1.668 33.426 31.823 -0.108 0.000 0.996 1509 V HN 0.846 nan 8.190 nan 0.000 0.425 1510 T N 4.353 119.076 114.554 0.281 0.000 2.977 1510 T HA 0.730 5.080 4.350 -0.000 0.000 0.346 1510 T C 0.831 175.638 174.700 0.177 0.000 1.140 1510 T CA 0.429 62.690 62.100 0.267 0.000 1.040 1510 T CB 0.365 69.426 68.868 0.321 0.000 1.046 1510 T HN 1.994 nan 8.240 nan 0.000 0.494 1511 G N 3.961 112.835 108.800 0.122 0.000 2.574 1511 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.301 1511 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.301 1511 G C 0.609 175.576 174.900 0.112 0.000 1.166 1511 G CA 0.508 45.672 45.100 0.107 0.000 0.971 1511 G HN 0.763 nan 8.290 nan 0.000 0.542 1512 E N 0.998 121.292 120.200 0.156 0.000 2.465 1512 E HA 0.221 4.571 4.350 -0.000 0.000 0.195 1512 E C 1.008 177.726 176.600 0.196 0.000 1.028 1512 E CA 0.156 56.655 56.400 0.165 0.000 0.899 1512 E CB 0.337 30.134 29.700 0.162 0.000 1.032 1512 E HN 0.614 nan 8.360 nan 0.000 0.468 1513 Q N 1.862 121.764 119.800 0.170 0.000 2.361 1513 Q HA 0.264 4.604 4.340 -0.000 0.000 0.250 1513 Q C -0.989 175.068 176.000 0.094 0.000 1.023 1513 Q CA -0.505 55.264 55.803 -0.057 0.000 0.915 1513 Q CB 0.449 29.099 28.738 -0.145 0.000 1.238 1513 Q HN 0.149 nan 8.270 nan 0.000 0.451 1514 I N 6.036 126.642 120.570 0.059 0.000 2.365 1514 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 1514 I C -0.216 176.100 176.117 0.331 0.000 1.004 1514 I CA -0.215 61.148 61.300 0.105 0.000 1.311 1514 I CB 0.468 38.531 38.000 0.105 0.000 1.401 1514 I HN 0.517 nan 8.210 nan 0.000 0.491 1515 W N 5.655 127.090 121.300 0.225 0.000 3.047 1515 W HA 0.771 5.431 4.660 0.000 0.000 0.341 1515 W C -2.411 173.966 176.519 -0.236 0.000 1.225 1515 W CA -1.279 56.117 57.345 0.084 0.000 1.150 1515 W CB 1.486 30.937 29.460 -0.015 0.000 1.470 1515 W HN 0.354 nan 8.180 nan 0.000 0.578 1516 L N 2.434 123.615 121.223 -0.071 0.000 2.476 1516 L HA 0.351 4.691 4.340 -0.000 0.000 0.269 1516 L C -0.964 175.855 176.870 -0.085 0.000 0.965 1516 L CA -0.459 54.141 54.840 -0.400 0.000 0.845 1516 L CB 1.938 43.309 42.059 -1.147 0.000 1.259 1516 L HN 0.470 nan 8.230 nan 0.000 0.403 1517 Q N 4.792 124.620 119.800 0.046 0.000 2.325 1517 Q HA 0.602 4.942 4.340 -0.000 0.000 0.262 1517 Q C -1.528 174.425 176.000 -0.078 0.000 0.968 1517 Q CA -0.009 55.782 55.803 -0.020 0.000 0.877 1517 Q CB 1.172 29.918 28.738 0.013 0.000 1.253 1517 Q HN 0.652 nan 8.270 nan 0.000 0.448 1518 I N 4.067 124.550 120.570 -0.145 0.000 2.388 1518 I HA 0.319 4.489 4.170 -0.000 0.000 0.281 1518 I C -0.153 175.866 176.117 -0.163 0.000 1.046 1518 I CA -0.418 60.800 61.300 -0.136 0.000 1.187 1518 I CB 0.900 38.799 38.000 -0.167 0.000 1.351 1518 I HN 0.557 nan 8.210 nan 0.000 0.472 1519 N N 4.723 123.356 118.700 -0.112 0.000 2.530 1519 N HA 0.087 4.827 4.740 -0.000 0.000 0.273 1519 N C 0.039 175.493 175.510 -0.094 0.000 1.173 1519 N CA -0.266 52.706 53.050 -0.128 0.000 0.967 1519 N CB 0.415 38.870 38.487 -0.054 0.000 1.109 1519 N HN 0.437 nan 8.380 nan 0.000 0.453 1520 E N 0.334 120.453 120.200 -0.134 0.000 2.197 1520 E HA -0.152 4.198 4.350 -0.000 0.000 0.184 1520 E C -2.364 174.322 176.600 0.144 0.000 1.439 1520 E CA -0.154 56.307 56.400 0.103 0.000 0.688 1520 E CB -0.588 29.217 29.700 0.175 0.000 1.090 1520 E HN 0.356 nan 8.360 nan 0.000 0.341 1521 P HA 0.048 nan 4.420 nan 0.000 0.269 1521 P C -0.089 177.424 177.300 0.355 0.000 1.209 1521 P CA 0.024 63.256 63.100 0.219 0.000 0.776 1521 P CB 1.268 33.119 31.700 0.253 0.000 0.876 1522 T N -1.659 113.033 114.554 0.230 0.000 2.907 1522 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 1522 T C -2.163 172.564 174.700 0.046 0.000 1.066 1522 T CA -2.266 59.922 62.100 0.147 0.000 1.012 1522 T CB 1.161 70.083 68.868 0.091 0.000 1.184 1522 T HN -0.001 nan 8.240 nan 0.000 0.522 1523 P HA -0.102 nan 4.420 nan 0.000 0.218 1523 P C 1.399 178.616 177.300 -0.138 0.000 1.146 1523 P CA 1.070 64.040 63.100 -0.218 0.000 0.820 1523 P CB -0.137 31.479 31.700 -0.139 0.000 0.778 1524 N N -0.616 118.062 118.700 -0.037 0.000 2.192 1524 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 1524 N C 0.843 176.412 175.510 0.097 0.000 1.013 1524 N CA 1.092 54.155 53.050 0.021 0.000 0.863 1524 N CB -0.260 38.251 38.487 0.041 0.000 0.990 1524 N HN 0.239 nan 8.380 nan 0.000 0.430 1525 D N 0.602 121.044 120.400 0.070 0.000 2.349 1525 D HA 0.028 4.668 4.640 -0.000 0.000 0.215 1525 D C 0.247 176.626 176.300 0.133 0.000 1.016 1525 D CA 0.449 54.505 54.000 0.094 0.000 0.870 1525 D CB 0.380 41.229 40.800 0.083 0.000 0.917 1525 D HN 0.269 nan 8.370 nan 0.000 0.524 1526 K N 0.573 120.979 120.400 0.010 0.000 2.276 1526 K HA 0.384 4.704 4.320 -0.000 0.000 0.259 1526 K C 0.823 177.536 176.600 0.187 0.000 1.001 1526 K CA 0.126 56.401 56.287 -0.021 0.000 0.927 1526 K CB 0.977 33.291 32.500 -0.309 0.000 0.969 1526 K HN 0.073 nan 8.250 nan 0.000 0.490 1527 G N 0.797 109.690 108.800 0.155 0.000 2.298 1527 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.309 1527 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.309 1527 G C -1.526 173.424 174.900 0.082 0.000 1.279 1527 G CA -0.893 44.253 45.100 0.077 0.000 1.042 1527 G HN 0.469 nan 8.290 nan 0.000 0.480 1528 K N 0.318 120.699 120.400 -0.031 0.000 2.285 1528 K HA 0.564 4.884 4.320 -0.000 0.000 0.286 1528 K C -1.141 175.411 176.600 -0.080 0.000 1.072 1528 K CA -0.338 55.951 56.287 0.004 0.000 0.913 1528 K CB 0.247 32.736 32.500 -0.018 0.000 1.067 1528 K HN 0.391 nan 8.250 nan 0.000 0.479 1529 Y N 2.651 123.060 120.300 0.182 0.000 2.331 1529 Y HA 0.270 4.820 4.550 -0.000 0.000 0.338 1529 Y C -0.168 175.846 175.900 0.191 0.000 0.976 1529 Y CA -0.811 57.430 58.100 0.236 0.000 1.137 1529 Y CB 1.556 40.177 38.460 0.268 0.000 1.172 1529 Y HN 0.140 nan 8.280 nan 0.000 0.478 1530 V N 5.577 125.655 119.914 0.273 0.000 2.417 1530 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 1530 V C -0.168 175.914 176.094 -0.020 0.000 1.024 1530 V CA -0.958 61.400 62.300 0.097 0.000 0.861 1530 V CB 1.614 33.454 31.823 0.029 0.000 0.985 1530 V HN 0.796 nan 8.190 nan 0.000 0.436 1531 M N 4.692 124.105 119.600 -0.311 0.000 2.101 1531 M HA 0.524 5.003 4.480 -0.000 0.000 0.340 1531 M C -0.684 175.350 176.300 -0.443 0.000 1.057 1531 M CA -0.255 54.553 55.300 -0.820 0.000 0.984 1531 M CB 0.917 32.763 32.600 -1.256 0.000 1.560 1531 M HN 0.702 nan 8.290 nan 0.000 0.435 1532 E N 5.563 125.545 120.200 -0.363 0.000 2.158 1532 E HA 0.573 4.923 4.350 -0.000 0.000 0.271 1532 E C -1.396 175.132 176.600 -0.120 0.000 0.911 1532 E CA -0.506 55.793 56.400 -0.168 0.000 0.767 1532 E CB 2.087 31.734 29.700 -0.088 0.000 1.120 1532 E HN 0.673 nan 8.360 nan 0.000 0.405 1533 L N 2.813 124.021 121.223 -0.024 0.000 2.342 1533 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 1533 L C -0.979 175.989 176.870 0.163 0.000 1.008 1533 L CA -1.072 53.789 54.840 0.036 0.000 0.818 1533 L CB 1.235 43.306 42.059 0.020 0.000 1.296 1533 L HN 0.502 nan 8.230 nan 0.000 0.427 1534 F N 1.866 121.802 119.950 -0.022 0.000 2.607 1534 F HA 0.263 4.790 4.527 -0.000 0.000 0.322 1534 F C 0.127 175.921 175.800 -0.011 0.000 1.176 1534 F CA -0.734 57.260 58.000 -0.010 0.000 0.977 1534 F CB 1.541 40.533 39.000 -0.012 0.000 1.242 1534 F HN 0.618 nan 8.300 nan 0.000 0.465 1535 D N 2.327 122.480 120.400 -0.411 0.000 2.398 1535 D HA 0.283 4.923 4.640 -0.000 0.000 0.210 1535 D C 1.359 177.482 176.300 -0.294 0.000 1.094 1535 D CA 0.839 54.689 54.000 -0.249 0.000 0.839 1535 D CB 0.844 41.527 40.800 -0.195 0.000 0.963 1535 D HN 0.868 nan 8.370 nan 0.000 0.506 1536 G N 1.146 109.553 108.800 -0.656 0.000 2.391 1536 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.204 1536 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.204 1536 G C 1.142 175.837 174.900 -0.341 0.000 1.012 1536 G CA 0.425 45.363 45.100 -0.269 0.000 0.651 1536 G HN 0.430 nan 8.290 nan 0.000 0.494 1537 K N 0.663 120.800 120.400 -0.438 0.000 2.329 1537 K HA 0.396 4.716 4.320 -0.000 0.000 0.198 1537 K C 0.643 177.061 176.600 -0.305 0.000 1.085 1537 K CA 1.721 57.855 56.287 -0.254 0.000 0.961 1537 K CB 0.416 32.827 32.500 -0.149 0.000 0.971 1537 K HN 0.415 nan 8.250 nan 0.000 0.502 1538 T N -0.219 114.063 114.554 -0.453 0.000 2.900 1538 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 1538 T C -0.238 174.280 174.700 -0.302 0.000 1.044 1538 T CA -0.722 61.218 62.100 -0.267 0.000 0.995 1538 T CB 1.794 70.574 68.868 -0.146 0.000 1.072 1538 T HN 0.228 nan 8.240 nan 0.000 0.473 1539 G N 0.312 109.105 108.800 -0.011 0.000 2.437 1539 G HA2 0.624 4.584 3.960 -0.000 0.000 0.319 1539 G HA3 0.624 4.584 3.960 -0.000 0.000 0.319 1539 G C -1.286 173.710 174.900 0.160 0.000 1.158 1539 G CA -0.298 44.889 45.100 0.145 0.000 0.899 1539 G HN 0.806 nan 8.290 nan 0.000 0.502 1540 H N -0.215 118.865 119.070 0.016 0.000 3.123 1540 H HA 0.272 4.828 4.556 -0.000 0.000 0.346 1540 H C -1.252 174.059 175.328 -0.029 0.000 1.138 1540 H CA -0.449 55.592 56.048 -0.013 0.000 1.273 1540 H CB 2.310 32.054 29.762 -0.030 0.000 1.926 1540 H HN 0.709 nan 8.280 nan 0.000 0.524 1541 Q N 3.808 123.419 119.800 -0.315 0.000 2.375 1541 Q HA 0.571 4.911 4.340 -0.000 0.000 0.271 1541 Q C -1.462 174.374 176.000 -0.274 0.000 1.074 1541 Q CA -1.151 54.517 55.803 -0.224 0.000 0.808 1541 Q CB 3.105 31.753 28.738 -0.149 0.000 1.327 1541 Q HN 0.233 nan 8.270 nan 0.000 0.441 1542 K N 1.575 121.874 120.400 -0.169 0.000 2.318 1542 K HA 0.651 4.971 4.320 -0.000 0.000 0.249 1542 K C -1.007 175.557 176.600 -0.060 0.000 0.942 1542 K CA -0.786 55.440 56.287 -0.102 0.000 0.808 1542 K CB 2.449 34.920 32.500 -0.047 0.000 1.189 1542 K HN 0.837 nan 8.250 nan 0.000 0.428 1543 T N 0.271 114.820 114.554 -0.008 0.000 2.893 1543 T HA 0.487 4.837 4.350 -0.000 0.000 0.291 1543 T C -1.150 173.599 174.700 0.083 0.000 1.028 1543 T CA -0.698 61.429 62.100 0.045 0.000 0.995 1543 T CB 2.096 70.979 68.868 0.025 0.000 1.051 1543 T HN 0.298 nan 8.240 nan 0.000 0.470 1544 V N 1.507 121.509 119.914 0.146 0.000 2.932 1544 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 1544 V C -1.621 174.587 176.094 0.190 0.000 1.147 1544 V CA -0.867 61.521 62.300 0.147 0.000 0.951 1544 V CB 2.347 34.254 31.823 0.139 0.000 1.031 1544 V HN 0.910 nan 8.190 nan 0.000 0.426 1545 D N 4.981 125.469 120.400 0.146 0.000 2.380 1545 D HA 0.234 4.874 4.640 -0.000 0.000 0.230 1545 D C -0.159 176.251 176.300 0.184 0.000 1.154 1545 D CA -0.074 54.018 54.000 0.154 0.000 0.859 1545 D CB 1.781 42.640 40.800 0.099 0.000 1.045 1545 D HN 0.345 nan 8.370 nan 0.000 0.495 1546 L N 3.051 124.435 121.223 0.267 0.000 2.384 1546 L HA 0.150 4.489 4.340 -0.000 0.000 0.258 1546 L C -0.655 176.343 176.870 0.212 0.000 1.266 1546 L CA 0.348 55.351 54.840 0.272 0.000 1.162 1546 L CB -0.788 41.485 42.059 0.356 0.000 1.375 1546 L HN 0.106 nan 8.230 nan 0.000 0.420 1547 S N 0.532 116.339 115.700 0.178 0.000 2.671 1547 S HA 0.859 5.329 4.470 -0.000 0.000 0.277 1547 S C 0.384 175.073 174.600 0.148 0.000 1.165 1547 S CA -0.422 57.848 58.200 0.118 0.000 0.822 1547 S CB 1.153 64.393 63.200 0.067 0.000 1.150 1547 S HN 0.836 nan 8.310 nan 0.000 0.479 1548 G N 1.563 110.432 108.800 0.115 0.000 2.634 1548 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.309 1548 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.309 1548 G C 0.868 175.852 174.900 0.141 0.000 1.265 1548 G CA 1.410 46.575 45.100 0.109 0.000 0.998 1548 G HN 0.738 nan 8.290 nan 0.000 0.551 1549 Q N 0.451 120.313 119.800 0.105 0.000 2.096 1549 Q HA 0.146 4.486 4.340 -0.000 0.000 0.204 1549 Q C 3.062 179.126 176.000 0.107 0.000 0.982 1549 Q CA 3.481 59.341 55.803 0.094 0.000 0.850 1549 Q CB -0.974 27.804 28.738 0.068 0.000 0.901 1549 Q HN 1.413 nan 8.270 nan 0.000 0.422 1550 A N -0.676 122.213 122.820 0.114 0.000 1.917 1550 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 1550 A C 2.047 179.722 177.584 0.151 0.000 1.182 1550 A CA 1.814 53.920 52.037 0.116 0.000 0.633 1550 A CB -1.077 17.993 19.000 0.118 0.000 0.819 1550 A HN 0.665 nan 8.150 nan 0.000 0.448 1551 Y N 0.427 120.775 120.300 0.080 0.000 2.314 1551 Y HA -0.067 4.483 4.550 -0.000 0.000 0.294 1551 Y C 1.881 177.861 175.900 0.133 0.000 1.119 1551 Y CA 1.394 59.556 58.100 0.102 0.000 1.179 1551 Y CB -0.057 38.456 38.460 0.088 0.000 1.025 1551 Y HN 0.316 nan 8.280 nan 0.000 0.541 1552 D N 0.556 121.059 120.400 0.172 0.000 2.092 1552 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 1552 D C 1.974 178.298 176.300 0.041 0.000 0.994 1552 D CA 1.958 56.022 54.000 0.106 0.000 0.828 1552 D CB -0.283 40.592 40.800 0.125 0.000 0.963 1552 D HN 0.498 nan 8.370 nan 0.000 0.450 1553 E N 0.188 120.412 120.200 0.040 0.000 2.058 1553 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 1553 E C 2.074 178.673 176.600 -0.002 0.000 0.997 1553 E CA 1.124 57.538 56.400 0.023 0.000 0.801 1553 E CB -0.078 29.640 29.700 0.030 0.000 0.746 1553 E HN 0.211 nan 8.360 nan 0.000 0.450 1554 A N 0.356 123.164 122.820 -0.021 0.000 1.902 1554 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 1554 A C 2.031 179.586 177.584 -0.048 0.000 1.181 1554 A CA 1.456 53.471 52.037 -0.037 0.000 0.623 1554 A CB -0.802 18.175 19.000 -0.038 0.000 0.818 1554 A HN 0.424 nan 8.150 nan 0.000 0.443 1555 Y N 0.567 120.687 120.300 -0.301 0.000 2.145 1555 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 1555 Y C 2.695 178.562 175.900 -0.055 0.000 1.145 1555 Y CA 1.305 59.271 58.100 -0.223 0.000 1.148 1555 Y CB -0.540 37.602 38.460 -0.530 0.000 0.981 1555 Y HN 0.310 nan 8.280 nan 0.000 0.507 1556 A N -0.181 122.617 122.820 -0.036 0.000 1.908 1556 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 1556 A C 2.106 179.615 177.584 -0.125 0.000 1.181 1556 A CA 2.021 54.009 52.037 -0.082 0.000 0.627 1556 A CB -0.799 18.202 19.000 0.001 0.000 0.818 1556 A HN 0.561 nan 8.150 nan 0.000 0.445 1557 E N -0.674 119.487 120.200 -0.065 0.000 2.072 1557 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 1557 E C 1.657 178.246 176.600 -0.018 0.000 0.982 1557 E CA 1.187 57.565 56.400 -0.037 0.000 0.803 1557 E CB -0.466 29.231 29.700 -0.005 0.000 0.755 1557 E HN 0.629 nan 8.360 nan 0.000 0.453 1558 F N 0.977 120.806 119.950 -0.202 0.000 2.027 1558 F HA -0.353 4.174 4.527 0.000 0.000 0.297 1558 F C 2.152 177.805 175.800 -0.244 0.000 1.129 1558 F CA 1.658 59.521 58.000 -0.229 0.000 1.195 1558 F CB -0.173 38.644 39.000 -0.305 0.000 0.960 1558 F HN 0.057 nan 8.300 nan 0.000 0.485 1559 Q N 0.835 120.193 119.800 -0.737 0.000 2.112 1559 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 1559 Q C 2.190 177.960 176.000 -0.383 0.000 0.987 1559 Q CA 2.102 57.440 55.803 -0.776 0.000 0.858 1559 Q CB -0.558 27.785 28.738 -0.657 0.000 0.905 1559 Q HN 0.615 nan 8.270 nan 0.000 0.420 1560 R N 0.074 120.435 120.500 -0.232 0.000 2.092 1560 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 1560 R C 2.487 178.726 176.300 -0.102 0.000 1.119 1560 R CA 0.777 56.797 56.100 -0.133 0.000 0.970 1560 R CB -0.380 29.869 30.300 -0.085 0.000 0.864 1560 R HN 0.223 nan 8.270 nan 0.000 0.440 1561 L N 0.966 122.142 121.223 -0.078 0.000 2.217 1561 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 1561 L C 2.662 179.508 176.870 -0.040 0.000 1.107 1561 L CA 1.110 55.930 54.840 -0.034 0.000 0.783 1561 L CB -0.282 41.787 42.059 0.016 0.000 0.919 1561 L HN 0.165 nan 8.230 nan 0.000 0.442 1562 K N 0.150 120.499 120.400 -0.084 0.000 2.057 1562 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 1562 K C 2.178 178.717 176.600 -0.102 0.000 1.050 1562 K CA 1.430 57.665 56.287 -0.087 0.000 0.935 1562 K CB 0.040 32.398 32.500 -0.238 0.000 0.715 1562 K HN 0.191 nan 8.250 nan 0.000 0.439 1563 Q N -0.156 119.568 119.800 -0.127 0.000 2.119 1563 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 1563 Q C 1.801 177.743 176.000 -0.097 0.000 0.972 1563 Q CA 1.482 57.224 55.803 -0.101 0.000 0.847 1563 Q CB -0.107 28.579 28.738 -0.088 0.000 0.903 1563 Q HN 0.429 nan 8.270 nan 0.000 0.433 1564 A N 0.396 123.167 122.820 -0.082 0.000 1.933 1564 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 1564 A C 2.219 179.739 177.584 -0.106 0.000 1.175 1564 A CA 1.580 53.569 52.037 -0.080 0.000 0.628 1564 A CB -0.890 18.079 19.000 -0.052 0.000 0.814 1564 A HN 0.523 nan 8.150 nan 0.000 0.444 1565 A N -0.258 122.509 122.820 -0.088 0.000 1.969 1565 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 1565 A C 2.069 179.585 177.584 -0.114 0.000 1.169 1565 A CA 1.311 53.301 52.037 -0.080 0.000 0.635 1565 A CB -0.537 18.436 19.000 -0.045 0.000 0.810 1565 A HN 0.489 nan 8.150 nan 0.000 0.445 1566 I N -0.234 120.250 120.570 -0.144 0.000 2.226 1566 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 1566 I C 2.977 178.841 176.117 -0.423 0.000 1.100 1566 I CA 1.008 62.194 61.300 -0.192 0.000 1.374 1566 I CB -0.290 37.625 38.000 -0.142 0.000 1.057 1566 I HN 0.369 nan 8.210 nan 0.000 0.413 1567 A N 0.387 122.858 122.820 -0.583 0.000 1.883 1567 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 1567 A C 2.220 179.533 177.584 -0.451 0.000 1.186 1567 A CA 2.193 53.658 52.037 -0.952 0.000 0.624 1567 A CB -0.614 18.091 19.000 -0.492 0.000 0.822 1567 A HN 0.395 nan 8.150 nan 0.000 0.444 1568 E N 0.131 120.202 120.200 -0.216 0.000 2.077 1568 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 1568 E C 1.997 178.575 176.600 -0.036 0.000 0.989 1568 E CA 1.846 58.193 56.400 -0.090 0.000 0.800 1568 E CB -0.261 29.403 29.700 -0.060 0.000 0.746 1568 E HN 0.623 nan 8.360 nan 0.000 0.452 1569 K N -0.282 120.093 120.400 -0.041 0.000 2.097 1569 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 1569 K C 1.039 177.770 176.600 0.218 0.000 1.050 1569 K CA 1.640 57.966 56.287 0.065 0.000 0.938 1569 K CB -0.092 32.434 32.500 0.043 0.000 0.718 1569 K HN 0.175 nan 8.250 nan 0.000 0.442 1570 N N 0.227 118.957 118.700 0.050 0.000 2.236 1570 N HA 0.021 4.761 4.740 -0.000 0.000 0.196 1570 N C -0.648 174.860 175.510 -0.003 0.000 1.114 1570 N CA -0.437 52.649 53.050 0.059 0.000 0.859 1570 N CB 0.446 38.924 38.487 -0.014 0.000 0.982 1570 N HN 0.166 nan 8.380 nan 0.000 0.493 1571 R N 1.124 121.650 120.500 0.043 0.000 2.734 1571 R HA 0.421 4.760 4.340 -0.000 0.000 0.266 1571 R C -0.080 176.220 176.300 -0.000 0.000 1.044 1571 R CA -0.432 55.724 56.100 0.094 0.000 1.128 1571 R CB 0.320 30.678 30.300 0.097 0.000 1.010 1571 R HN -0.181 nan 8.270 nan 0.000 0.461 1572 A N 2.748 125.549 122.820 -0.032 0.000 2.477 1572 A HA 0.247 4.566 4.320 -0.000 0.000 0.246 1572 A C -0.191 177.397 177.584 0.006 0.000 1.078 1572 A CA -0.246 51.746 52.037 -0.074 0.000 0.770 1572 A CB 0.182 19.130 19.000 -0.087 0.000 1.011 1572 A HN 0.779 nan 8.150 nan 0.000 0.494 1573 R N 1.358 121.894 120.500 0.060 0.000 2.651 1573 R HA 0.434 4.774 4.340 -0.000 0.000 0.278 1573 R C -1.537 174.809 176.300 0.076 0.000 1.010 1573 R CA -0.873 55.286 56.100 0.099 0.000 0.896 1573 R CB 2.278 32.700 30.300 0.203 0.000 1.211 1573 R HN 0.483 nan 8.270 nan 0.000 0.456 1574 V N 5.070 124.998 119.914 0.023 0.000 2.439 1574 V HA 0.040 4.160 4.120 -0.000 0.000 0.271 1574 V C 1.431 177.541 176.094 0.027 0.000 1.040 1574 V CA 0.288 62.589 62.300 0.002 0.000 1.002 1574 V CB 0.780 32.584 31.823 -0.032 0.000 1.000 1574 V HN 0.716 nan 8.190 nan 0.000 0.477 1575 L N 4.268 125.513 121.223 0.036 0.000 2.162 1575 L HA 0.411 4.751 4.340 -0.000 0.000 0.205 1575 L C 1.151 178.019 176.870 -0.003 0.000 1.086 1575 L CA 1.087 55.940 54.840 0.022 0.000 0.778 1575 L CB -0.194 41.881 42.059 0.027 0.000 0.928 1575 L HN 0.872 nan 8.230 nan 0.000 0.446 1576 G N -2.373 106.420 108.800 -0.012 0.000 2.359 1576 G HA2 0.370 4.330 3.960 -0.000 0.000 0.293 1576 G HA3 0.370 4.330 3.960 -0.000 0.000 0.293 1576 G C 0.022 174.901 174.900 -0.036 0.000 1.300 1576 G CA -0.151 44.936 45.100 -0.022 0.000 0.888 1576 G HN 0.106 nan 8.290 nan 0.000 0.541 1577 G N -1.726 107.049 108.800 -0.042 0.000 2.617 1577 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.197 1577 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.197 1577 G C 0.320 175.168 174.900 -0.087 0.000 1.017 1577 G CA 0.149 45.216 45.100 -0.055 0.000 0.713 1577 G HN 1.171 nan 8.290 nan 0.000 0.481 1578 L N 3.578 124.734 121.223 -0.112 0.000 2.292 1578 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 1578 L C -1.425 175.386 176.870 -0.099 0.000 1.065 1578 L CA -1.853 52.872 54.840 -0.192 0.000 0.806 1578 L CB 1.116 43.005 42.059 -0.284 0.000 1.175 1578 L HN 0.117 nan 8.230 nan 0.000 0.431 1579 P HA 0.210 nan 4.420 nan 0.000 0.279 1579 P C -0.591 176.738 177.300 0.049 0.000 1.252 1579 P CA -0.518 62.572 63.100 -0.016 0.000 0.811 1579 P CB 1.293 32.985 31.700 -0.013 0.000 1.035 1580 D N -0.527 119.913 120.400 0.066 0.000 2.144 1580 D HA -0.018 4.622 4.640 -0.000 0.000 0.200 1580 D C 0.234 176.613 176.300 0.130 0.000 0.978 1580 D CA 1.384 55.444 54.000 0.100 0.000 0.833 1580 D CB -0.007 40.832 40.800 0.064 0.000 0.961 1580 D HN 0.083 nan 8.370 nan 0.000 0.470 1581 V N 0.442 120.419 119.914 0.105 0.000 2.733 1581 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 1581 V C -0.670 175.486 176.094 0.103 0.000 1.084 1581 V CA -1.183 61.186 62.300 0.114 0.000 0.905 1581 V CB 2.375 34.249 31.823 0.085 0.000 1.010 1581 V HN -0.029 nan 8.190 nan 0.000 0.424 1582 V N 1.050 121.040 119.914 0.126 0.000 2.487 1582 V HA 0.798 4.918 4.120 -0.000 0.000 0.298 1582 V C -0.241 175.928 176.094 0.126 0.000 1.028 1582 V CA -0.069 62.295 62.300 0.107 0.000 0.860 1582 V CB 1.784 33.660 31.823 0.089 0.000 0.991 1582 V HN 0.823 nan 8.190 nan 0.000 0.427 1583 T N 7.271 121.903 114.554 0.130 0.000 2.795 1583 T HA 0.737 5.087 4.350 -0.000 0.000 0.282 1583 T C -0.498 174.317 174.700 0.192 0.000 0.980 1583 T CA -0.088 62.120 62.100 0.179 0.000 1.012 1583 T CB 1.130 70.119 68.868 0.202 0.000 0.936 1583 T HN 0.878 nan 8.240 nan 0.000 0.457 1584 I N 2.084 122.743 120.570 0.148 0.000 2.722 1584 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 1584 I C -0.508 175.391 176.117 -0.364 0.000 1.161 1584 I CA -0.889 60.411 61.300 -0.000 0.000 1.032 1584 I CB 2.300 40.299 38.000 -0.001 0.000 1.244 1584 I HN 0.520 nan 8.210 nan 0.000 0.421 1585 Q N 5.578 124.978 119.800 -0.666 0.000 2.274 1585 Q HA 0.036 4.376 4.340 -0.000 0.000 0.280 1585 Q C -0.152 175.563 176.000 -0.475 0.000 1.047 1585 Q CA 0.189 55.363 55.803 -1.049 0.000 0.907 1585 Q CB 0.658 29.009 28.738 -0.645 0.000 1.171 1585 Q HN 0.567 nan 8.270 nan 0.000 0.381 1586 E N 2.349 122.306 120.200 -0.406 0.000 2.529 1586 E HA -0.025 4.325 4.350 -0.000 0.000 0.259 1586 E C 0.504 177.029 176.600 -0.125 0.000 0.966 1586 E CA 1.116 57.409 56.400 -0.179 0.000 0.937 1586 E CB 0.057 29.691 29.700 -0.111 0.000 0.923 1586 E HN 0.935 nan 8.360 nan 0.000 0.468 1587 G N 3.954 112.713 108.800 -0.069 0.000 2.232 1587 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.226 1587 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.226 1587 G C 0.082 174.957 174.900 -0.042 0.000 0.996 1587 G CA 0.123 45.199 45.100 -0.041 0.000 0.626 1587 G HN 0.516 nan 8.290 nan 0.000 0.509 1588 K N 1.109 121.470 120.400 -0.065 0.000 2.185 1588 K HA 0.666 4.986 4.320 -0.000 0.000 0.271 1588 K C 0.677 177.249 176.600 -0.046 0.000 1.013 1588 K CA 0.162 56.417 56.287 -0.053 0.000 0.943 1588 K CB 1.321 33.784 32.500 -0.062 0.000 0.998 1588 K HN 0.481 nan 8.250 nan 0.000 0.468 1589 A N 2.183 124.977 122.820 -0.043 0.000 2.322 1589 A HA 0.465 4.785 4.320 -0.000 0.000 0.269 1589 A C -1.032 176.525 177.584 -0.046 0.000 1.094 1589 A CA -0.466 51.536 52.037 -0.057 0.000 0.807 1589 A CB 0.401 19.365 19.000 -0.060 0.000 1.047 1589 A HN 0.549 nan 8.150 nan 0.000 0.487 1590 L N 1.851 123.039 121.223 -0.058 0.000 2.409 1590 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 1590 L C -1.477 175.384 176.870 -0.016 0.000 0.980 1590 L CA -0.379 54.449 54.840 -0.019 0.000 0.826 1590 L CB 1.841 43.910 42.059 0.017 0.000 1.268 1590 L HN 0.620 nan 8.230 nan 0.000 0.407 1591 N N 6.365 125.073 118.700 0.014 0.000 2.443 1591 N HA 0.565 5.305 4.740 -0.000 0.000 0.269 1591 N C -1.307 174.245 175.510 0.070 0.000 0.985 1591 N CA -0.221 52.854 53.050 0.041 0.000 0.921 1591 N CB 2.073 40.581 38.487 0.034 0.000 1.195 1591 N HN 0.571 nan 8.380 nan 0.000 0.492 1592 L N 1.090 122.383 121.223 0.118 0.000 2.333 1592 L HA 0.641 4.981 4.340 -0.000 0.000 0.269 1592 L C -0.046 176.883 176.870 0.099 0.000 1.010 1592 L CA -0.592 54.264 54.840 0.027 0.000 0.818 1592 L CB 2.120 44.068 42.059 -0.184 0.000 1.306 1592 L HN 0.309 nan 8.230 nan 0.000 0.430 1593 T N 0.266 114.833 114.554 0.020 0.000 2.971 1593 T HA 0.266 4.616 4.350 -0.000 0.000 0.304 1593 T C -1.316 173.350 174.700 -0.056 0.000 1.038 1593 T CA -0.382 61.719 62.100 0.002 0.000 1.007 1593 T CB 1.711 70.591 68.868 0.020 0.000 1.055 1593 T HN 0.606 nan 8.240 nan 0.000 0.451 1594 C N 3.982 123.243 119.300 -0.065 0.000 2.369 1594 C HA 0.591 5.051 4.460 -0.000 0.000 0.322 1594 C C -0.329 174.616 174.990 -0.074 0.000 1.258 1594 C CA -0.877 58.096 59.018 -0.076 0.000 1.487 1594 C CB -0.698 26.982 27.740 -0.100 0.000 2.165 1594 C HN 0.976 nan 8.230 nan 0.000 0.483 1595 N N 3.325 121.999 118.700 -0.043 0.000 2.444 1595 N HA 0.529 5.269 4.740 -0.000 0.000 0.271 1595 N C -0.185 175.344 175.510 0.032 0.000 1.069 1595 N CA -0.378 52.672 53.050 0.000 0.000 0.965 1595 N CB 1.373 39.865 38.487 0.008 0.000 1.092 1595 N HN 0.652 nan 8.380 nan 0.000 0.476 1596 V N -0.698 119.269 119.914 0.088 0.000 3.158 1596 V HA 0.686 4.806 4.120 -0.000 0.000 0.315 1596 V C -1.053 175.206 176.094 0.275 0.000 1.148 1596 V CA -1.017 61.356 62.300 0.122 0.000 1.042 1596 V CB 2.307 34.150 31.823 0.032 0.000 1.101 1596 V HN 0.832 nan 8.190 nan 0.000 0.448 1597 W N 0.710 122.024 121.300 0.024 0.000 3.217 1597 W HA 0.753 5.414 4.660 0.000 0.000 0.323 1597 W C -0.849 175.698 176.519 0.047 0.000 1.216 1597 W CA -0.328 57.038 57.345 0.036 0.000 1.194 1597 W CB 2.004 31.474 29.460 0.017 0.000 1.397 1597 W HN 1.204 nan 8.180 nan 0.000 0.537 1598 G N 3.214 111.316 108.800 -1.163 0.000 2.658 1598 G HA2 0.306 4.266 3.960 -0.000 0.000 0.301 1598 G HA3 0.306 4.266 3.960 -0.000 0.000 0.301 1598 G C -2.576 171.668 174.900 -1.093 0.000 1.481 1598 G CA -0.566 43.895 45.100 -1.066 0.000 0.931 1598 G HN 0.293 nan 8.290 nan 0.000 0.573 1599 D N 2.174 122.116 120.400 -0.764 0.000 2.402 1599 D HA 0.494 5.134 4.640 -0.000 0.000 0.252 1599 D C -2.313 173.955 176.300 -0.053 0.000 1.294 1599 D CA -1.359 52.428 54.000 -0.355 0.000 0.948 1599 D CB 2.894 43.548 40.800 -0.245 0.000 1.202 1599 D HN 0.201 nan 8.370 nan 0.000 0.561 1600 P HA 0.279 nan 4.420 nan 0.000 0.272 1600 P C -2.614 174.587 177.300 -0.165 0.000 1.230 1600 P CA -1.383 61.645 63.100 -0.120 0.000 0.788 1600 P CB -0.326 31.314 31.700 -0.101 0.000 0.949 1601 P HA 0.056 nan 4.420 nan 0.000 0.263 1601 P C -2.109 175.174 177.300 -0.029 0.000 1.175 1601 P CA -0.285 62.762 63.100 -0.087 0.000 0.761 1601 P CB -1.056 30.621 31.700 -0.039 0.000 0.794 1602 P HA 0.286 nan 4.420 nan 0.000 0.278 1602 P C -0.586 176.772 177.300 0.097 0.000 1.266 1602 P CA -0.342 62.760 63.100 0.004 0.000 0.807 1602 P CB 0.969 32.633 31.700 -0.060 0.000 1.094 1603 E N -0.544 119.642 120.200 -0.024 0.000 2.231 1603 E HA 0.397 4.747 4.350 -0.000 0.000 0.277 1603 E C -0.481 175.947 176.600 -0.287 0.000 0.999 1603 E CA -0.896 55.466 56.400 -0.063 0.000 0.827 1603 E CB 1.272 30.949 29.700 -0.038 0.000 1.101 1603 E HN 0.283 nan 8.360 nan 0.000 0.393 1604 V N 0.017 119.648 119.914 -0.472 0.000 2.680 1604 V HA 0.859 4.979 4.120 -0.000 0.000 0.309 1604 V C -0.540 175.359 176.094 -0.326 0.000 1.052 1604 V CA -0.574 61.383 62.300 -0.571 0.000 0.908 1604 V CB 1.726 32.969 31.823 -0.966 0.000 1.001 1604 V HN 0.706 nan 8.190 nan 0.000 0.431 1605 S N 2.391 117.897 115.700 -0.323 0.000 2.595 1605 S HA 0.869 5.339 4.470 -0.000 0.000 0.281 1605 S C -1.569 172.911 174.600 -0.199 0.000 1.117 1605 S CA -0.744 57.386 58.200 -0.117 0.000 0.873 1605 S CB 1.572 64.754 63.200 -0.029 0.000 1.108 1605 S HN 0.898 nan 8.310 nan 0.000 0.477 1606 W N 0.415 121.753 121.300 0.063 0.000 2.781 1606 W HA 0.777 5.437 4.660 -0.000 0.000 0.345 1606 W C -0.880 175.701 176.519 0.102 0.000 1.085 1606 W CA -0.834 56.584 57.345 0.122 0.000 1.198 1606 W CB 1.295 30.895 29.460 0.232 0.000 1.423 1606 W HN 0.562 nan 8.180 nan 0.000 0.532 1607 L N 2.053 123.480 121.223 0.340 0.000 2.341 1607 L HA 0.635 4.975 4.340 -0.000 0.000 0.267 1607 L C -0.390 176.548 176.870 0.113 0.000 1.009 1607 L CA -1.298 53.641 54.840 0.165 0.000 0.819 1607 L CB 2.095 44.187 42.059 0.055 0.000 1.323 1607 L HN 0.317 nan 8.230 nan 0.000 0.425 1608 K N 2.060 122.438 120.400 -0.036 0.000 2.507 1608 K HA 0.316 4.636 4.320 -0.000 0.000 0.252 1608 K C -0.706 175.763 176.600 -0.218 0.000 0.943 1608 K CA -0.537 55.567 56.287 -0.305 0.000 0.808 1608 K CB 0.988 33.257 32.500 -0.385 0.000 1.142 1608 K HN 0.667 nan 8.250 nan 0.000 0.426 1609 N N 3.790 122.341 118.700 -0.248 0.000 2.727 1609 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 1609 N C -0.839 174.615 175.510 -0.093 0.000 1.048 1609 N CA 1.665 54.623 53.050 -0.152 0.000 0.714 1609 N CB -0.966 37.442 38.487 -0.131 0.000 0.959 1609 N HN 0.997 nan 8.380 nan 0.000 0.544 1610 E N -3.091 117.060 120.200 -0.082 0.000 3.916 1610 E HA -0.295 4.055 4.350 -0.000 0.000 0.331 1610 E C -0.162 176.421 176.600 -0.027 0.000 0.729 1610 E CA 1.776 58.148 56.400 -0.047 0.000 1.222 1610 E CB -0.750 28.925 29.700 -0.042 0.000 1.633 1610 E HN 0.822 nan 8.360 nan 0.000 0.437 1611 K N -0.004 120.380 120.400 -0.027 0.000 2.208 1611 K HA 0.794 5.114 4.320 -0.000 0.000 0.247 1611 K C 0.005 176.619 176.600 0.023 0.000 0.953 1611 K CA -0.408 55.876 56.287 -0.004 0.000 0.837 1611 K CB 1.779 34.274 32.500 -0.009 0.000 1.131 1611 K HN 0.038 nan 8.250 nan 0.000 0.431 1612 A N 2.006 124.849 122.820 0.038 0.000 2.565 1612 A HA 0.122 4.442 4.320 -0.000 0.000 0.237 1612 A C -0.489 177.150 177.584 0.092 0.000 1.053 1612 A CA -0.192 51.888 52.037 0.071 0.000 0.755 1612 A CB -0.203 18.831 19.000 0.058 0.000 0.980 1612 A HN 0.611 nan 8.150 nan 0.000 0.506 1613 L N 2.725 124.040 121.223 0.153 0.000 2.333 1613 L HA 0.698 5.038 4.340 -0.000 0.000 0.280 1613 L C 0.309 177.273 176.870 0.156 0.000 1.004 1613 L CA 0.034 54.974 54.840 0.167 0.000 0.820 1613 L CB 1.334 43.550 42.059 0.261 0.000 1.247 1613 L HN 0.861 nan 8.230 nan 0.000 0.416 1614 A N 4.416 127.297 122.820 0.101 0.000 2.316 1614 A HA 0.501 4.820 4.320 -0.000 0.000 0.284 1614 A C -0.395 177.214 177.584 0.041 0.000 1.115 1614 A CA -0.477 51.606 52.037 0.078 0.000 0.812 1614 A CB 0.603 19.637 19.000 0.056 0.000 1.064 1614 A HN 0.738 nan 8.150 nan 0.000 0.489 1615 Q N 1.068 120.883 119.800 0.026 0.000 2.327 1615 Q HA 0.366 4.706 4.340 -0.000 0.000 0.254 1615 Q C -0.497 175.492 176.000 -0.017 0.000 0.952 1615 Q CA 0.419 56.204 55.803 -0.029 0.000 0.884 1615 Q CB 0.887 29.613 28.738 -0.020 0.000 1.224 1615 Q HN 0.751 nan 8.270 nan 0.000 0.422 1616 T N 1.643 116.173 114.554 -0.041 0.000 2.831 1616 T HA 0.236 4.586 4.350 -0.000 0.000 0.287 1616 T C -0.102 174.580 174.700 -0.032 0.000 1.070 1616 T CA -0.559 61.533 62.100 -0.012 0.000 1.010 1616 T CB 1.093 69.972 68.868 0.018 0.000 1.264 1616 T HN 0.562 nan 8.240 nan 0.000 0.532 1617 D N -0.181 120.215 120.400 -0.008 0.000 2.317 1617 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 1617 D C 1.330 177.619 176.300 -0.018 0.000 0.966 1617 D CA 0.958 54.946 54.000 -0.020 0.000 0.876 1617 D CB 0.041 40.839 40.800 -0.004 0.000 0.927 1617 D HN 0.582 nan 8.370 nan 0.000 0.519 1618 H N -0.372 118.643 119.070 -0.091 0.000 2.344 1618 H HA 0.092 4.648 4.556 -0.000 0.000 0.307 1618 H C 0.110 175.343 175.328 -0.159 0.000 1.057 1618 H CA 0.768 56.756 56.048 -0.101 0.000 1.373 1618 H CB 0.026 29.745 29.762 -0.072 0.000 1.421 1618 H HN 0.033 nan 8.280 nan 0.000 0.532 1619 C N 2.962 122.085 119.300 -0.296 0.000 2.250 1619 C HA 0.415 4.875 4.460 -0.000 0.000 0.319 1619 C C -0.439 174.315 174.990 -0.393 0.000 1.124 1619 C CA -0.749 57.990 59.018 -0.466 0.000 1.527 1619 C CB -2.008 25.521 27.740 -0.351 0.000 2.001 1619 C HN 0.620 nan 8.230 nan 0.000 0.435 1620 N N 5.119 123.564 118.700 -0.425 0.000 2.430 1620 N HA 0.599 5.339 4.740 -0.000 0.000 0.292 1620 N C -1.392 173.908 175.510 -0.349 0.000 1.051 1620 N CA -0.238 52.639 53.050 -0.289 0.000 0.917 1620 N CB 1.100 39.467 38.487 -0.199 0.000 1.164 1620 N HN 0.727 nan 8.380 nan 0.000 0.484 1621 L N 2.732 123.815 121.223 -0.233 0.000 2.381 1621 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 1621 L C -0.242 176.694 176.870 0.108 0.000 0.988 1621 L CA -0.676 54.046 54.840 -0.198 0.000 0.824 1621 L CB 1.928 43.786 42.059 -0.334 0.000 1.263 1621 L HN 0.369 nan 8.230 nan 0.000 0.410 1622 K N 2.716 123.291 120.400 0.292 0.000 2.477 1622 K HA 0.672 4.992 4.320 -0.000 0.000 0.255 1622 K C -1.754 175.194 176.600 0.581 0.000 0.952 1622 K CA -0.808 55.705 56.287 0.376 0.000 0.826 1622 K CB 3.208 35.886 32.500 0.296 0.000 1.331 1622 K HN 0.292 nan 8.250 nan 0.000 0.437 1623 F N 1.856 121.976 119.950 0.282 0.000 2.653 1623 F HA 0.343 4.870 4.527 -0.000 0.000 0.327 1623 F C -1.395 174.510 175.800 0.175 0.000 1.195 1623 F CA -0.603 57.528 58.000 0.218 0.000 0.993 1623 F CB 1.456 40.561 39.000 0.175 0.000 1.259 1623 F HN 0.475 nan 8.300 nan 0.000 0.478 1624 E N 4.053 124.210 120.200 -0.071 0.000 2.266 1624 E HA 0.633 4.983 4.350 -0.000 0.000 0.268 1624 E C 0.038 176.477 176.600 -0.268 0.000 0.879 1624 E CA -0.551 55.774 56.400 -0.125 0.000 0.762 1624 E CB 1.951 31.738 29.700 0.144 0.000 1.199 1624 E HN 0.882 nan 8.360 nan 0.000 0.422 1625 A N 2.246 124.926 122.820 -0.232 0.000 2.816 1625 A HA -0.257 4.063 4.320 -0.000 0.000 0.270 1625 A C 1.349 178.812 177.584 -0.203 0.000 1.413 1625 A CA 1.317 53.259 52.037 -0.158 0.000 0.866 1625 A CB -2.343 16.631 19.000 -0.043 0.000 1.032 1625 A HN 1.456 nan 8.150 nan 0.000 0.642 1626 G N -2.605 105.906 108.800 -0.483 0.000 2.233 1626 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.270 1626 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.270 1626 G C 0.756 175.696 174.900 0.068 0.000 1.011 1626 G CA 1.273 46.183 45.100 -0.318 0.000 0.762 1626 G HN 1.043 nan 8.290 nan 0.000 0.511 1627 R N -1.477 119.065 120.500 0.071 0.000 2.650 1627 R HA 0.139 4.479 4.340 -0.000 0.000 0.212 1627 R C 0.092 176.508 176.300 0.193 0.000 0.904 1627 R CA 1.251 57.463 56.100 0.187 0.000 1.021 1627 R CB 0.444 30.813 30.300 0.115 0.000 1.519 1627 R HN 0.361 nan 8.270 nan 0.000 0.639 1628 T N 0.807 115.460 114.554 0.166 0.000 2.881 1628 T HA 0.666 5.015 4.350 -0.000 0.000 0.291 1628 T C -0.945 173.791 174.700 0.060 0.000 0.990 1628 T CA -0.535 61.559 62.100 -0.009 0.000 0.976 1628 T CB 2.258 71.028 68.868 -0.164 0.000 0.970 1628 T HN 0.155 nan 8.240 nan 0.000 0.438 1629 A N 3.357 126.167 122.820 -0.017 0.000 2.288 1629 A HA 0.780 5.100 4.320 -0.000 0.000 0.320 1629 A C -1.278 176.364 177.584 0.097 0.000 1.217 1629 A CA -0.680 51.474 52.037 0.194 0.000 0.840 1629 A CB 0.425 19.484 19.000 0.098 0.000 1.179 1629 A HN 0.819 nan 8.150 nan 0.000 0.504 1630 Y N 0.727 121.289 120.300 0.437 0.000 2.377 1630 Y HA 0.560 5.109 4.550 -0.000 0.000 0.339 1630 Y C -0.530 175.451 175.900 0.136 0.000 1.011 1630 Y CA -0.587 57.668 58.100 0.260 0.000 1.093 1630 Y CB 1.871 40.410 38.460 0.132 0.000 1.201 1630 Y HN 0.641 nan 8.280 nan 0.000 0.455 1631 F N 2.535 122.471 119.950 -0.023 0.000 2.445 1631 F HA 0.594 5.121 4.527 -0.000 0.000 0.348 1631 F C -0.875 174.795 175.800 -0.218 0.000 1.125 1631 F CA -0.361 57.408 58.000 -0.385 0.000 0.983 1631 F CB 1.104 39.784 39.000 -0.533 0.000 1.198 1631 F HN 0.389 nan 8.300 nan 0.000 0.436 1632 T N 7.713 121.966 114.554 -0.503 0.000 2.840 1632 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 1632 T C -0.456 173.931 174.700 -0.522 0.000 0.991 1632 T CA -0.407 61.478 62.100 -0.359 0.000 0.964 1632 T CB 1.070 69.814 68.868 -0.207 0.000 0.954 1632 T HN 0.394 nan 8.240 nan 0.000 0.438 1633 I N 3.524 123.829 120.570 -0.442 0.000 2.339 1633 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 1633 I C 0.037 175.951 176.117 -0.338 0.000 0.994 1633 I CA -0.901 60.106 61.300 -0.488 0.000 1.191 1633 I CB 1.158 38.902 38.000 -0.428 0.000 1.343 1633 I HN 0.473 nan 8.210 nan 0.000 0.458 1634 N N 6.415 124.890 118.700 -0.375 0.000 2.868 1634 N HA 0.250 4.990 4.740 -0.000 0.000 0.252 1634 N C 0.308 175.773 175.510 -0.074 0.000 1.130 1634 N CA 0.060 53.004 53.050 -0.176 0.000 1.026 1634 N CB 1.207 39.629 38.487 -0.110 0.000 1.335 1634 N HN 0.987 nan 8.380 nan 0.000 0.516 1635 G N 0.468 109.234 108.800 -0.058 0.000 2.884 1635 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.261 1635 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.261 1635 G C -0.278 174.660 174.900 0.065 0.000 1.025 1635 G CA -0.816 44.295 45.100 0.019 0.000 1.228 1635 G HN 0.289 nan 8.290 nan 0.000 0.558 1636 V N 2.582 122.497 119.914 0.001 0.000 2.450 1636 V HA 0.444 4.564 4.120 -0.000 0.000 0.281 1636 V C 1.354 177.479 176.094 0.051 0.000 1.019 1636 V CA 0.582 62.900 62.300 0.030 0.000 1.062 1636 V CB 0.774 32.600 31.823 0.006 0.000 0.979 1636 V HN 1.336 nan 8.190 nan 0.000 0.477 1637 S N 2.996 118.759 115.700 0.105 0.000 2.693 1637 S HA 0.242 4.712 4.470 -0.000 0.000 0.276 1637 S C 1.505 176.143 174.600 0.064 0.000 1.192 1637 S CA 0.045 58.283 58.200 0.063 0.000 0.994 1637 S CB 1.420 64.652 63.200 0.054 0.000 1.012 1637 S HN 0.895 nan 8.310 nan 0.000 0.550 1638 T N -0.979 113.600 114.554 0.041 0.000 2.759 1638 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 1638 T C 1.987 176.725 174.700 0.063 0.000 1.042 1638 T CA 1.313 63.442 62.100 0.050 0.000 1.140 1638 T CB -1.204 67.686 68.868 0.037 0.000 0.864 1638 T HN 0.972 nan 8.240 nan 0.000 0.455 1639 A N 2.021 124.875 122.820 0.057 0.000 2.024 1639 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 1639 A C 2.107 179.754 177.584 0.105 0.000 1.164 1639 A CA 1.665 53.738 52.037 0.060 0.000 0.643 1639 A CB -0.622 18.400 19.000 0.036 0.000 0.806 1639 A HN 0.533 nan 8.150 nan 0.000 0.451 1640 D N 0.119 120.610 120.400 0.151 0.000 2.347 1640 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 1640 D C 1.070 177.551 176.300 0.300 0.000 0.985 1640 D CA 0.811 54.954 54.000 0.239 0.000 0.879 1640 D CB -0.085 40.846 40.800 0.219 0.000 0.919 1640 D HN 0.558 nan 8.370 nan 0.000 0.526 1641 S N -0.137 115.681 115.700 0.197 0.000 2.584 1641 S HA 0.485 4.955 4.470 -0.000 0.000 0.270 1641 S C 0.660 175.345 174.600 0.141 0.000 1.346 1641 S CA 0.190 58.504 58.200 0.191 0.000 1.018 1641 S CB 1.839 65.110 63.200 0.118 0.000 0.899 1641 S HN 0.314 nan 8.310 nan 0.000 0.542 1642 G N 0.939 109.808 108.800 0.115 0.000 2.369 1642 G HA2 0.192 4.152 3.960 -0.000 0.000 0.295 1642 G HA3 0.192 4.152 3.960 -0.000 0.000 0.295 1642 G C -1.889 172.949 174.900 -0.104 0.000 1.298 1642 G CA -1.168 43.895 45.100 -0.062 0.000 0.940 1642 G HN 0.726 nan 8.290 nan 0.000 0.536 1643 K N 0.732 120.988 120.400 -0.241 0.000 2.268 1643 K HA 0.478 4.798 4.320 -0.000 0.000 0.276 1643 K C -1.106 175.242 176.600 -0.420 0.000 1.080 1643 K CA -0.199 55.949 56.287 -0.233 0.000 0.910 1643 K CB 1.090 33.501 32.500 -0.148 0.000 1.163 1643 K HN 0.412 nan 8.250 nan 0.000 0.465 1644 Y N 0.056 120.040 120.300 -0.527 0.000 2.488 1644 Y HA 0.554 5.104 4.550 -0.000 0.000 0.325 1644 Y C 1.002 176.551 175.900 -0.586 0.000 1.204 1644 Y CA -0.493 57.216 58.100 -0.652 0.000 1.229 1644 Y CB 2.019 39.730 38.460 -1.247 0.000 1.274 1644 Y HN 0.614 nan 8.280 nan 0.000 0.493 1645 G N 1.132 109.903 108.800 -0.049 0.000 2.667 1645 G HA2 0.549 4.509 3.960 -0.000 0.000 0.298 1645 G HA3 0.549 4.509 3.960 -0.000 0.000 0.298 1645 G C -2.348 172.645 174.900 0.155 0.000 1.377 1645 G CA -0.806 44.319 45.100 0.042 0.000 0.964 1645 G HN 0.668 nan 8.290 nan 0.000 0.493 1646 L N 1.791 123.020 121.223 0.010 0.000 2.317 1646 L HA 0.839 5.178 4.340 -0.000 0.000 0.281 1646 L C -0.926 175.773 176.870 -0.285 0.000 1.024 1646 L CA -0.809 53.804 54.840 -0.377 0.000 0.810 1646 L CB 1.861 43.515 42.059 -0.675 0.000 1.240 1646 L HN 0.288 nan 8.230 nan 0.000 0.427 1647 V N 5.420 125.133 119.914 -0.335 0.000 2.487 1647 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 1647 V C -0.314 175.604 176.094 -0.293 0.000 1.028 1647 V CA -0.642 61.517 62.300 -0.235 0.000 0.860 1647 V CB 1.795 33.529 31.823 -0.150 0.000 0.991 1647 V HN 0.601 nan 8.190 nan 0.000 0.427 1648 V N 2.143 121.916 119.914 -0.236 0.000 2.581 1648 V HA 0.817 4.936 4.120 -0.000 0.000 0.303 1648 V C -0.517 175.488 176.094 -0.149 0.000 1.041 1648 V CA -0.919 61.242 62.300 -0.232 0.000 0.907 1648 V CB 1.624 33.316 31.823 -0.218 0.000 0.994 1648 V HN 0.932 nan 8.190 nan 0.000 0.442 1649 K N 3.059 123.377 120.400 -0.137 0.000 2.535 1649 K HA 0.587 4.906 4.320 -0.000 0.000 0.251 1649 K C -1.179 175.366 176.600 -0.092 0.000 0.942 1649 K CA -0.468 55.761 56.287 -0.097 0.000 0.798 1649 K CB 2.026 34.473 32.500 -0.087 0.000 1.267 1649 K HN 1.079 nan 8.250 nan 0.000 0.434 1650 N N 1.859 120.506 118.700 -0.088 0.000 3.167 1650 N HA 0.198 4.937 4.740 -0.000 0.000 0.323 1650 N C 0.141 175.569 175.510 -0.135 0.000 1.478 1650 N CA -0.727 52.256 53.050 -0.112 0.000 0.753 1650 N CB 0.566 38.977 38.487 -0.127 0.000 1.721 1650 N HN 0.592 nan 8.380 nan 0.000 0.618 1651 K N -1.082 119.173 120.400 -0.242 0.000 2.362 1651 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 1651 K C 0.458 176.880 176.600 -0.296 0.000 1.046 1651 K CA 1.249 57.345 56.287 -0.318 0.000 0.952 1651 K CB -0.446 31.779 32.500 -0.458 0.000 0.753 1651 K HN 0.562 nan 8.250 nan 0.000 0.466 1652 Y N 0.382 120.648 120.300 -0.058 0.000 2.449 1652 Y HA 0.294 4.844 4.550 0.000 0.000 0.254 1652 Y C 1.061 176.936 175.900 -0.041 0.000 1.140 1652 Y CA -0.247 57.825 58.100 -0.047 0.000 1.272 1652 Y CB 1.454 39.885 38.460 -0.049 0.000 1.114 1652 Y HN 0.342 nan 8.280 nan 0.000 0.525 1653 G N -0.677 108.166 108.800 0.072 0.000 2.352 1653 G HA2 0.308 4.268 3.960 -0.000 0.000 0.283 1653 G HA3 0.308 4.268 3.960 -0.000 0.000 0.283 1653 G C -1.632 173.265 174.900 -0.005 0.000 1.308 1653 G CA -0.476 44.644 45.100 0.034 0.000 0.892 1653 G HN -0.090 nan 8.290 nan 0.000 0.504 1654 S N -0.823 114.871 115.700 -0.010 0.000 2.535 1654 S HA 0.672 5.142 4.470 -0.000 0.000 0.272 1654 S C -1.395 173.187 174.600 -0.030 0.000 1.149 1654 S CA -0.401 57.779 58.200 -0.034 0.000 0.888 1654 S CB 1.718 64.895 63.200 -0.037 0.000 1.110 1654 S HN 0.688 nan 8.310 nan 0.000 0.463 1655 E N 1.190 121.362 120.200 -0.047 0.000 2.408 1655 E HA 0.575 4.925 4.350 -0.000 0.000 0.275 1655 E C -1.318 175.243 176.600 -0.066 0.000 0.935 1655 E CA -0.920 55.455 56.400 -0.042 0.000 0.775 1655 E CB 2.384 32.070 29.700 -0.024 0.000 1.277 1655 E HN 0.530 nan 8.360 nan 0.000 0.455 1656 T N 0.509 115.032 114.554 -0.052 0.000 2.907 1656 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 1656 T C -0.885 173.793 174.700 -0.036 0.000 1.043 1656 T CA -0.665 61.400 62.100 -0.059 0.000 1.003 1656 T CB 1.740 70.581 68.868 -0.044 0.000 1.084 1656 T HN 0.237 nan 8.240 nan 0.000 0.483 1657 S N 1.455 117.138 115.700 -0.029 0.000 2.647 1657 S HA 0.492 4.962 4.470 -0.000 0.000 0.300 1657 S C -1.562 173.104 174.600 0.110 0.000 1.129 1657 S CA -0.795 57.421 58.200 0.026 0.000 1.029 1657 S CB 0.546 63.747 63.200 0.002 0.000 1.007 1657 S HN 0.589 nan 8.310 nan 0.000 0.484 1658 D N 3.469 123.938 120.400 0.116 0.000 2.217 1658 D HA 0.646 5.285 4.640 -0.000 0.000 0.248 1658 D C -0.602 175.849 176.300 0.250 0.000 1.008 1658 D CA -0.003 54.065 54.000 0.114 0.000 0.914 1658 D CB 1.425 42.242 40.800 0.028 0.000 1.182 1658 D HN 0.534 nan 8.370 nan 0.000 0.451 1659 F N -2.179 117.789 119.950 0.031 0.000 2.650 1659 F HA 0.453 4.980 4.527 -0.000 0.000 0.310 1659 F C -0.822 175.028 175.800 0.083 0.000 1.112 1659 F CA -0.979 57.035 58.000 0.024 0.000 0.986 1659 F CB 1.127 40.105 39.000 -0.037 0.000 1.285 1659 F HN -0.071 nan 8.300 nan 0.000 0.440 1660 T N 2.682 117.330 114.554 0.158 0.000 2.837 1660 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 1660 T C -0.647 174.188 174.700 0.225 0.000 0.984 1660 T CA -0.616 61.559 62.100 0.126 0.000 1.049 1660 T CB 1.730 70.650 68.868 0.087 0.000 0.947 1660 T HN 0.546 nan 8.240 nan 0.000 0.472 1661 V N 4.050 124.119 119.914 0.258 0.000 2.347 1661 V HA 0.537 4.657 4.120 -0.000 0.000 0.280 1661 V C 0.278 176.488 176.094 0.192 0.000 1.021 1661 V CA -0.692 61.760 62.300 0.253 0.000 0.847 1661 V CB 1.139 33.153 31.823 0.319 0.000 0.990 1661 V HN 1.067 nan 8.190 nan 0.000 0.444 1662 S N 4.680 120.474 115.700 0.157 0.000 2.568 1662 S HA 0.882 5.352 4.470 -0.000 0.000 0.302 1662 S C -0.880 173.803 174.600 0.139 0.000 1.082 1662 S CA -0.734 57.548 58.200 0.138 0.000 1.009 1662 S CB 2.202 65.477 63.200 0.124 0.000 1.069 1662 S HN 0.355 nan 8.310 nan 0.000 0.500 1663 V N 2.514 122.503 119.914 0.126 0.000 2.735 1663 V HA 0.677 4.797 4.120 -0.000 0.000 0.310 1663 V C -0.926 175.258 176.094 0.151 0.000 1.061 1663 V CA -0.864 61.484 62.300 0.080 0.000 0.913 1663 V CB 1.376 33.221 31.823 0.037 0.000 1.005 1663 V HN 0.933 nan 8.190 nan 0.000 0.428 1664 F N 2.904 122.879 119.950 0.041 0.000 2.532 1664 F HA 0.812 5.339 4.527 -0.000 0.000 0.321 1664 F C -0.611 175.207 175.800 0.030 0.000 1.089 1664 F CA -1.224 56.796 58.000 0.033 0.000 0.926 1664 F CB 1.008 40.025 39.000 0.028 0.000 1.168 1664 F HN 0.266 nan 8.300 nan 0.000 0.459 1665 I N 5.162 125.823 120.570 0.152 0.000 2.371 1665 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 1665 I C -1.785 174.411 176.117 0.130 0.000 1.028 1665 I CA -1.791 59.544 61.300 0.059 0.000 1.345 1665 I CB 0.989 39.025 38.000 0.061 0.000 1.407 1665 I HN 0.534 nan 8.210 nan 0.000 0.501 1666 P HA 0.157 nan 4.420 nan 0.000 0.276 1666 P C -0.215 177.132 177.300 0.079 0.000 1.252 1666 P CA -0.478 62.684 63.100 0.103 0.000 0.802 1666 P CB 0.663 32.386 31.700 0.038 0.000 1.035 1667 E N 0.000 120.249 120.200 0.081 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 0.053 0.000 0.976 1667 E CB 0.000 29.728 29.700 0.047 0.000 0.812 1667 E HN 0.000 nan 8.360 nan 0.000 0.440