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 2b7l_1_D DATA FIRST_RESID 1501 DATA SEQUENCE MKRVITYGTY DLLHYGHIEL LRRAREMGDY LIVALSTDEF NQIKHKKSYY DATA SEQUENCE DYEQRKMMLE SIRYVDLVIP EKGWGQKEDD VEKFDVDVFV MGHDWEGEFD DATA SEQUENCE FLKDKCEVIY LKR 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 1501 M HA 0.000 nan 4.480 nan 0.000 0.227 1501 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1501 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1501 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 1502 K N 4.652 125.063 120.400 0.018 0.000 2.262 1502 K HA 0.398 4.718 4.320 0.001 0.000 0.288 1502 K C -0.623 176.010 176.600 0.056 0.000 1.090 1502 K CA -0.197 56.107 56.287 0.029 0.000 0.918 1502 K CB 0.483 33.002 32.500 0.030 0.000 1.139 1502 K HN 0.666 nan 8.250 nan 0.000 0.462 1503 R N 2.719 123.251 120.500 0.052 0.000 2.254 1503 R HA 0.299 4.639 4.340 0.001 0.000 0.318 1503 R C -0.522 175.839 176.300 0.101 0.000 1.031 1503 R CA -0.841 55.325 56.100 0.111 0.000 0.905 1503 R CB 1.020 31.359 30.300 0.064 0.000 1.050 1503 R HN 0.139 nan 8.270 nan 0.000 0.456 1504 V N 4.526 124.501 119.914 0.100 0.000 2.732 1504 V HA 0.556 4.677 4.120 0.001 0.000 0.310 1504 V C 0.167 176.253 176.094 -0.014 0.000 1.053 1504 V CA -0.925 61.393 62.300 0.030 0.000 0.957 1504 V CB 1.895 33.712 31.823 -0.010 0.000 1.018 1504 V HN 0.730 nan 8.190 nan 0.000 0.452 1505 I N 1.755 122.286 120.570 -0.066 0.000 2.865 1505 I HA 0.766 4.936 4.170 0.001 0.000 0.302 1505 I C -0.828 175.114 176.117 -0.292 0.000 1.140 1505 I CA -0.013 61.196 61.300 -0.151 0.000 1.021 1505 I CB 2.622 40.592 38.000 -0.051 0.000 1.233 1505 I HN 0.791 nan 8.210 nan 0.000 0.427 1506 T N 3.709 118.060 114.554 -0.338 0.000 2.942 1506 T HA 0.549 4.899 4.350 0.001 0.000 0.327 1506 T C -1.769 172.776 174.700 -0.259 0.000 1.360 1506 T CA -0.237 61.669 62.100 -0.324 0.000 1.055 1506 T CB 0.838 69.579 68.868 -0.212 0.000 1.261 1506 T HN 0.386 nan 8.240 nan 0.000 0.485 1507 Y N 1.246 121.356 120.300 -0.317 0.000 2.567 1507 Y HA 0.882 5.433 4.550 0.001 0.000 0.333 1507 Y C 1.077 176.974 175.900 -0.005 0.000 1.106 1507 Y CA 0.136 58.141 58.100 -0.158 0.000 1.157 1507 Y CB 2.253 40.578 38.460 -0.226 0.000 1.277 1507 Y HN 1.175 nan 8.280 nan 0.000 0.490 1508 G N -0.588 108.354 108.800 0.237 0.000 2.336 1508 G HA2 0.224 4.185 3.960 0.001 0.000 0.300 1508 G HA3 0.224 4.185 3.960 0.001 0.000 0.300 1508 G C -0.233 174.787 174.900 0.199 0.000 1.375 1508 G CA -0.340 44.860 45.100 0.167 0.000 0.885 1508 G HN 0.456 nan 8.290 nan 0.000 0.599 1509 T N -0.594 113.979 114.554 0.032 0.000 2.939 1509 T HA 0.147 4.498 4.350 0.001 0.000 0.254 1509 T C 0.663 175.403 174.700 0.067 0.000 1.041 1509 T CA 1.415 63.551 62.100 0.060 0.000 1.142 1509 T CB -0.328 68.544 68.868 0.007 0.000 0.874 1509 T HN 0.856 nan 8.240 nan 0.000 0.452 1510 Y N 2.256 122.473 120.300 -0.139 0.000 2.988 1510 Y HA -0.222 4.328 4.550 0.001 0.000 0.193 1510 Y C 1.031 176.781 175.900 -0.250 0.000 1.388 1510 Y CA -0.002 57.862 58.100 -0.393 0.000 0.904 1510 Y CB -1.876 36.339 38.460 -0.409 0.000 1.297 1510 Y HN 0.251 nan 8.280 nan 0.000 0.432 1511 D N 0.604 120.961 120.400 -0.072 0.000 2.188 1511 D HA 0.039 4.679 4.640 0.001 0.000 0.239 1511 D C 0.723 176.952 176.300 -0.119 0.000 1.059 1511 D CA 0.672 54.645 54.000 -0.045 0.000 0.931 1511 D CB 0.093 40.871 40.800 -0.037 0.000 1.011 1511 D HN 0.367 nan 8.370 nan 0.000 0.424 1512 L N 2.023 123.200 121.223 -0.076 0.000 2.384 1512 L HA 0.169 4.510 4.340 0.001 0.000 0.258 1512 L C -0.147 176.847 176.870 0.207 0.000 1.266 1512 L CA -0.719 54.072 54.840 -0.083 0.000 1.162 1512 L CB -0.046 42.000 42.059 -0.020 0.000 1.375 1512 L HN 0.249 nan 8.230 nan 0.000 0.420 1513 L N 3.991 125.306 121.223 0.153 0.000 2.660 1513 L HA 0.002 4.343 4.340 0.001 0.000 0.272 1513 L C 0.273 177.294 176.870 0.253 0.000 1.194 1513 L CA 0.811 55.762 54.840 0.185 0.000 0.945 1513 L CB -0.448 41.666 42.059 0.091 0.000 1.212 1513 L HN 0.533 nan 8.230 nan 0.000 0.490 1514 H N 2.210 121.529 119.070 0.414 0.000 3.048 1514 H HA 0.335 4.892 4.556 0.001 0.000 0.296 1514 H C 0.480 175.860 175.328 0.087 0.000 1.508 1514 H CA -0.203 55.936 56.048 0.151 0.000 1.250 1514 H CB -0.246 29.513 29.762 -0.004 0.000 1.896 1514 H HN 0.412 nan 8.280 nan 0.000 0.604 1515 Y N -0.408 120.088 120.300 0.328 0.000 2.207 1515 Y HA 0.021 4.571 4.550 0.001 0.000 0.287 1515 Y C 2.227 178.273 175.900 0.243 0.000 1.156 1515 Y CA 1.337 59.573 58.100 0.227 0.000 1.182 1515 Y CB -1.119 37.428 38.460 0.145 0.000 0.979 1515 Y HN 0.683 nan 8.280 nan 0.000 0.521 1516 G N 0.153 108.473 108.800 -0.801 0.000 2.476 1516 G HA2 -0.335 3.626 3.960 0.001 0.000 0.218 1516 G HA3 -0.335 3.626 3.960 0.001 0.000 0.218 1516 G C 1.132 175.952 174.900 -0.132 0.000 1.164 1516 G CA 1.517 46.338 45.100 -0.465 0.000 0.768 1516 G HN 0.669 nan 8.290 nan 0.000 0.560 1517 H N -0.049 118.931 119.070 -0.150 0.000 2.290 1517 H HA -0.041 4.515 4.556 0.001 0.000 0.298 1517 H C 2.676 178.048 175.328 0.073 0.000 1.087 1517 H CA 1.002 57.025 56.048 -0.042 0.000 1.291 1517 H CB 0.014 29.730 29.762 -0.075 0.000 1.369 1517 H HN 0.178 nan 8.280 nan 0.000 0.492 1518 I N 1.094 121.791 120.570 0.213 0.000 2.194 1518 I HA -0.253 3.917 4.170 0.001 0.000 0.246 1518 I C 2.339 178.559 176.117 0.173 0.000 1.093 1518 I CA 1.404 62.832 61.300 0.213 0.000 1.355 1518 I CB -0.988 37.154 38.000 0.238 0.000 1.046 1518 I HN 0.354 nan 8.210 nan 0.000 0.413 1519 E N 0.755 121.042 120.200 0.144 0.000 2.058 1519 E HA -0.218 4.133 4.350 0.001 0.000 0.194 1519 E C 2.213 178.844 176.600 0.052 0.000 0.997 1519 E CA 0.999 57.457 56.400 0.097 0.000 0.801 1519 E CB -0.217 29.551 29.700 0.113 0.000 0.746 1519 E HN 0.252 nan 8.360 nan 0.000 0.450 1520 L N 0.762 122.039 121.223 0.089 0.000 1.989 1520 L HA -0.199 4.142 4.340 0.001 0.000 0.211 1520 L C 2.135 179.033 176.870 0.046 0.000 1.071 1520 L CA 1.791 56.685 54.840 0.091 0.000 0.749 1520 L CB -1.100 41.056 42.059 0.162 0.000 0.890 1520 L HN 0.328 nan 8.230 nan 0.000 0.431 1521 L N -0.281 120.983 121.223 0.069 0.000 2.012 1521 L HA -0.268 4.072 4.340 0.001 0.000 0.210 1521 L C 2.875 179.686 176.870 -0.098 0.000 1.073 1521 L CA 1.808 56.652 54.840 0.006 0.000 0.748 1521 L CB -0.713 41.369 42.059 0.038 0.000 0.891 1521 L HN 0.366 nan 8.230 nan 0.000 0.431 1522 R N 0.432 120.795 120.500 -0.227 0.000 2.080 1522 R HA -0.181 4.159 4.340 0.001 0.000 0.236 1522 R C 2.535 178.591 176.300 -0.406 0.000 1.137 1522 R CA 1.591 57.241 56.100 -0.749 0.000 0.943 1522 R CB -0.151 29.661 30.300 -0.814 0.000 0.846 1522 R HN 0.285 nan 8.270 nan 0.000 0.431 1523 R N 0.130 120.506 120.500 -0.207 0.000 2.091 1523 R HA -0.125 4.216 4.340 0.001 0.000 0.238 1523 R C 2.354 178.599 176.300 -0.092 0.000 1.136 1523 R CA 1.375 57.405 56.100 -0.116 0.000 0.959 1523 R CB -0.569 29.705 30.300 -0.044 0.000 0.856 1523 R HN 0.343 nan 8.270 nan 0.000 0.437 1524 A N 1.770 124.540 122.820 -0.082 0.000 1.845 1524 A HA -0.233 4.088 4.320 0.001 0.000 0.215 1524 A C 2.233 179.772 177.584 -0.076 0.000 1.195 1524 A CA 1.760 53.754 52.037 -0.071 0.000 0.616 1524 A CB -0.500 18.455 19.000 -0.075 0.000 0.832 1524 A HN 0.186 nan 8.150 nan 0.000 0.443 1525 R N 0.474 120.917 120.500 -0.095 0.000 2.139 1525 R HA -0.167 4.174 4.340 0.001 0.000 0.243 1525 R C 1.882 178.149 176.300 -0.055 0.000 1.145 1525 R CA 2.123 58.184 56.100 -0.066 0.000 0.976 1525 R CB -0.704 29.576 30.300 -0.034 0.000 0.866 1525 R HN 0.701 nan 8.270 nan 0.000 0.449 1526 E N -0.408 119.735 120.200 -0.095 0.000 2.265 1526 E HA -0.149 4.201 4.350 0.001 0.000 0.196 1526 E C 1.080 177.662 176.600 -0.030 0.000 0.996 1526 E CA 1.233 57.592 56.400 -0.069 0.000 0.832 1526 E CB 0.003 29.646 29.700 -0.095 0.000 0.756 1526 E HN 0.464 nan 8.360 nan 0.000 0.491 1527 M N -0.306 119.279 119.600 -0.025 0.000 2.563 1527 M HA 0.196 4.676 4.480 0.001 0.000 0.231 1527 M C 0.760 177.065 176.300 0.008 0.000 1.136 1527 M CA 0.225 55.521 55.300 -0.006 0.000 1.026 1527 M CB 1.056 33.652 32.600 -0.007 0.000 1.597 1527 M HN 0.066 nan 8.290 nan 0.000 0.495 1528 G N -0.489 108.319 108.800 0.014 0.000 2.753 1528 G HA2 0.261 4.221 3.960 0.001 0.000 0.303 1528 G HA3 0.261 4.221 3.960 0.001 0.000 0.303 1528 G C -0.961 173.968 174.900 0.048 0.000 1.242 1528 G CA -0.384 44.736 45.100 0.035 0.000 0.810 1528 G HN 0.122 nan 8.290 nan 0.000 0.515 1529 D N -0.981 119.467 120.400 0.081 0.000 2.500 1529 D HA 0.209 4.849 4.640 0.001 0.000 0.217 1529 D C -1.052 175.354 176.300 0.176 0.000 1.159 1529 D CA 0.382 54.441 54.000 0.098 0.000 0.828 1529 D CB 1.632 42.482 40.800 0.083 0.000 1.039 1529 D HN 0.185 nan 8.370 nan 0.000 0.512 1530 Y N 1.106 121.400 120.300 -0.009 0.000 2.390 1530 Y HA 0.385 4.935 4.550 0.001 0.000 0.324 1530 Y C -2.179 173.699 175.900 -0.038 0.000 1.151 1530 Y CA -1.181 56.908 58.100 -0.019 0.000 1.053 1530 Y CB 1.304 39.755 38.460 -0.014 0.000 1.277 1530 Y HN -0.213 nan 8.280 nan 0.000 0.432 1531 L N 7.440 128.491 121.223 -0.285 0.000 2.333 1531 L HA 0.706 5.047 4.340 0.001 0.000 0.280 1531 L C -1.539 175.125 176.870 -0.344 0.000 1.004 1531 L CA -0.459 54.249 54.840 -0.219 0.000 0.820 1531 L CB 1.035 42.994 42.059 -0.167 0.000 1.247 1531 L HN 0.602 nan 8.230 nan 0.000 0.416 1532 I N 5.363 125.800 120.570 -0.222 0.000 2.412 1532 I HA 0.479 4.649 4.170 0.001 0.000 0.296 1532 I C -0.759 175.156 176.117 -0.336 0.000 0.987 1532 I CA -0.949 60.184 61.300 -0.278 0.000 1.180 1532 I CB 1.926 39.792 38.000 -0.223 0.000 1.340 1532 I HN 0.251 nan 8.210 nan 0.000 0.455 1533 V N 5.225 124.909 119.914 -0.383 0.000 2.444 1533 V HA 0.462 4.582 4.120 0.001 0.000 0.294 1533 V C 0.243 176.072 176.094 -0.442 0.000 1.022 1533 V CA -0.638 61.409 62.300 -0.422 0.000 0.850 1533 V CB 1.637 33.185 31.823 -0.458 0.000 0.992 1533 V HN 0.837 nan 8.190 nan 0.000 0.426 1534 A N 6.443 128.919 122.820 -0.574 0.000 2.650 1534 A HA 0.496 4.816 4.320 0.001 0.000 0.320 1534 A C -0.199 177.234 177.584 -0.250 0.000 1.466 1534 A CA -0.243 51.451 52.037 -0.571 0.000 1.099 1534 A CB -0.032 18.210 19.000 -1.264 0.000 1.136 1534 A HN 0.745 nan 8.150 nan 0.000 0.532 1535 L N 2.885 124.044 121.223 -0.108 0.000 2.361 1535 L HA 0.178 4.519 4.340 0.001 0.000 0.278 1535 L C 0.184 177.192 176.870 0.229 0.000 1.113 1535 L CA 0.220 55.086 54.840 0.044 0.000 0.849 1535 L CB 0.827 42.834 42.059 -0.086 0.000 1.155 1535 L HN 0.637 nan 8.230 nan 0.000 0.452 1536 S N 3.168 119.016 115.700 0.246 0.000 2.525 1536 S HA 0.071 4.542 4.470 0.001 0.000 0.285 1536 S C 0.667 175.476 174.600 0.348 0.000 1.283 1536 S CA -0.328 58.068 58.200 0.327 0.000 1.072 1536 S CB 0.391 63.760 63.200 0.281 0.000 0.867 1536 S HN 0.780 nan 8.310 nan 0.000 0.492 1537 T N 0.686 115.394 114.554 0.256 0.000 2.748 1537 T HA 0.113 4.464 4.350 0.001 0.000 0.304 1537 T C 0.721 175.507 174.700 0.142 0.000 1.041 1537 T CA -0.566 61.590 62.100 0.093 0.000 1.033 1537 T CB 0.402 69.184 68.868 -0.142 0.000 0.995 1537 T HN 0.471 nan 8.240 nan 0.000 0.536 1538 D N 0.691 121.148 120.400 0.094 0.000 2.144 1538 D HA -0.072 4.568 4.640 0.001 0.000 0.200 1538 D C 1.961 178.286 176.300 0.042 0.000 0.978 1538 D CA 1.222 55.268 54.000 0.077 0.000 0.833 1538 D CB -0.040 40.803 40.800 0.072 0.000 0.961 1538 D HN 0.661 nan 8.370 nan 0.000 0.470 1539 E N 0.563 120.785 120.200 0.037 0.000 2.031 1539 E HA -0.129 4.222 4.350 0.001 0.000 0.193 1539 E C 1.772 178.425 176.600 0.088 0.000 0.994 1539 E CA 0.402 56.828 56.400 0.044 0.000 0.800 1539 E CB -0.615 29.104 29.700 0.033 0.000 0.752 1539 E HN 0.231 nan 8.360 nan 0.000 0.447 1540 F N 1.633 121.550 119.950 -0.056 0.000 2.171 1540 F HA -0.125 4.403 4.527 0.001 0.000 0.300 1540 F C 1.665 177.422 175.800 -0.073 0.000 1.090 1540 F CA 1.375 59.324 58.000 -0.085 0.000 1.293 1540 F CB -0.544 38.383 39.000 -0.122 0.000 1.013 1540 F HN 0.005 nan 8.300 nan 0.000 0.486 1541 N N -0.536 118.081 118.700 -0.139 0.000 2.094 1541 N HA -0.238 4.503 4.740 0.001 0.000 0.191 1541 N C 1.886 177.276 175.510 -0.200 0.000 1.023 1541 N CA 1.192 54.112 53.050 -0.217 0.000 0.857 1541 N CB -0.036 38.415 38.487 -0.059 0.000 1.013 1541 N HN 0.330 nan 8.380 nan 0.000 0.426 1542 Q N 0.753 120.484 119.800 -0.116 0.000 2.030 1542 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 1542 Q C 2.239 178.170 176.000 -0.116 0.000 0.986 1542 Q CA 1.067 56.812 55.803 -0.098 0.000 0.843 1542 Q CB -0.407 28.299 28.738 -0.053 0.000 0.904 1542 Q HN 0.527 nan 8.270 nan 0.000 0.420 1543 I N 1.018 121.525 120.570 -0.105 0.000 2.118 1543 I HA -0.283 3.887 4.170 0.001 0.000 0.241 1543 I C 2.280 178.350 176.117 -0.079 0.000 1.070 1543 I CA 1.246 62.520 61.300 -0.044 0.000 1.327 1543 I CB -0.303 37.743 38.000 0.076 0.000 1.034 1543 I HN 0.167 nan 8.210 nan 0.000 0.405 1544 K N 0.443 120.595 120.400 -0.413 0.000 2.665 1544 K HA -0.218 4.102 4.320 0.001 0.000 0.196 1544 K C 0.091 176.716 176.600 0.041 0.000 1.021 1544 K CA 0.434 56.548 56.287 -0.289 0.000 1.066 1544 K CB -0.321 31.716 32.500 -0.772 0.000 0.849 1544 K HN 0.345 nan 8.250 nan 0.000 0.500 1545 H N 0.051 119.081 119.070 -0.067 0.000 2.748 1545 H HA -0.176 4.381 4.556 0.001 0.000 0.322 1545 H C -1.469 173.829 175.328 -0.051 0.000 1.208 1545 H CA 1.723 57.754 56.048 -0.028 0.000 1.151 1545 H CB -1.184 28.589 29.762 0.018 0.000 1.505 1545 H HN 0.595 nan 8.280 nan 0.000 0.429 1546 K N 0.308 120.721 120.400 0.021 0.000 2.582 1546 K HA 0.407 4.728 4.320 0.001 0.000 0.259 1546 K C -1.373 175.183 176.600 -0.073 0.000 0.973 1546 K CA -0.962 55.321 56.287 -0.007 0.000 0.880 1546 K CB 1.740 34.236 32.500 -0.006 0.000 1.310 1546 K HN 0.124 nan 8.250 nan 0.000 0.443 1547 K N 2.098 122.440 120.400 -0.098 0.000 2.156 1547 K HA 0.348 4.669 4.320 0.001 0.000 0.271 1547 K C -0.750 175.734 176.600 -0.193 0.000 0.995 1547 K CA -0.471 55.747 56.287 -0.115 0.000 0.890 1547 K CB 1.631 34.067 32.500 -0.105 0.000 1.073 1547 K HN 0.665 nan 8.250 nan 0.000 0.454 1548 S N 2.318 117.937 115.700 -0.135 0.000 2.654 1548 S HA 0.216 4.686 4.470 0.001 0.000 0.283 1548 S C 0.243 174.768 174.600 -0.124 0.000 1.180 1548 S CA -0.644 57.464 58.200 -0.153 0.000 1.021 1548 S CB 0.488 63.683 63.200 -0.009 0.000 1.018 1548 S HN 0.567 nan 8.310 nan 0.000 0.532 1549 Y N 0.152 120.461 120.300 0.014 0.000 2.286 1549 Y HA 0.108 4.659 4.550 0.001 0.000 0.293 1549 Y C 0.524 176.607 175.900 0.305 0.000 1.124 1549 Y CA 0.587 58.733 58.100 0.076 0.000 1.178 1549 Y CB -0.077 38.348 38.460 -0.059 0.000 1.010 1549 Y HN 0.569 nan 8.280 nan 0.000 0.536 1550 Y N 1.441 121.849 120.300 0.180 0.000 2.342 1550 Y HA 0.248 4.798 4.550 0.001 0.000 0.334 1550 Y C 0.080 176.024 175.900 0.074 0.000 1.067 1550 Y CA -1.943 56.220 58.100 0.106 0.000 1.128 1550 Y CB 0.775 39.285 38.460 0.083 0.000 1.200 1550 Y HN 0.122 nan 8.280 nan 0.000 0.464 1551 D N 0.530 121.053 120.400 0.206 0.000 2.357 1551 D HA -0.084 4.556 4.640 0.001 0.000 0.242 1551 D C 0.777 177.170 176.300 0.155 0.000 1.153 1551 D CA -0.372 53.723 54.000 0.158 0.000 0.918 1551 D CB 0.693 41.564 40.800 0.119 0.000 1.181 1551 D HN 0.596 nan 8.370 nan 0.000 0.435 1552 Y N 0.656 120.989 120.300 0.054 0.000 2.062 1552 Y HA -0.361 4.190 4.550 0.001 0.000 0.276 1552 Y C 2.034 177.946 175.900 0.020 0.000 1.189 1552 Y CA 2.361 60.484 58.100 0.038 0.000 1.130 1552 Y CB -0.129 38.346 38.460 0.026 0.000 0.959 1552 Y HN 0.420 nan 8.280 nan 0.000 0.499 1553 E N 0.353 120.618 120.200 0.108 0.000 2.049 1553 E HA -0.305 4.046 4.350 0.001 0.000 0.198 1553 E C 2.224 178.764 176.600 -0.101 0.000 1.007 1553 E CA 2.135 58.534 56.400 -0.001 0.000 0.809 1553 E CB -0.733 29.007 29.700 0.067 0.000 0.749 1553 E HN 0.886 nan 8.360 nan 0.000 0.450 1554 Q N 0.115 119.880 119.800 -0.058 0.000 2.119 1554 Q HA -0.049 4.292 4.340 0.001 0.000 0.201 1554 Q C 2.155 178.108 176.000 -0.080 0.000 0.972 1554 Q CA 1.035 56.785 55.803 -0.089 0.000 0.847 1554 Q CB -0.338 28.321 28.738 -0.131 0.000 0.903 1554 Q HN 0.116 nan 8.270 nan 0.000 0.433 1555 R N 0.956 121.426 120.500 -0.050 0.000 2.092 1555 R HA -0.072 4.268 4.340 0.001 0.000 0.231 1555 R C 2.305 178.494 176.300 -0.185 0.000 1.119 1555 R CA 1.531 57.606 56.100 -0.041 0.000 0.970 1555 R CB -0.162 30.130 30.300 -0.013 0.000 0.864 1555 R HN 0.282 nan 8.270 nan 0.000 0.440 1556 K N 1.266 121.467 120.400 -0.332 0.000 2.026 1556 K HA -0.198 4.122 4.320 0.001 0.000 0.208 1556 K C 2.248 178.710 176.600 -0.229 0.000 1.048 1556 K CA 1.848 57.909 56.287 -0.377 0.000 0.929 1556 K CB -0.061 32.122 32.500 -0.527 0.000 0.713 1556 K HN 0.056 nan 8.250 nan 0.000 0.439 1557 M N -0.073 119.423 119.600 -0.173 0.000 2.149 1557 M HA -0.136 4.344 4.480 0.001 0.000 0.261 1557 M C 1.867 178.099 176.300 -0.114 0.000 1.064 1557 M CA 1.849 57.073 55.300 -0.125 0.000 1.102 1557 M CB -0.388 32.153 32.600 -0.099 0.000 1.369 1557 M HN 0.085 nan 8.290 nan 0.000 0.408 1558 M N -0.015 119.523 119.600 -0.104 0.000 2.099 1558 M HA -0.073 4.407 4.480 0.001 0.000 0.262 1558 M C 2.326 178.560 176.300 -0.111 0.000 1.067 1558 M CA 1.675 56.929 55.300 -0.076 0.000 1.124 1558 M CB -0.690 31.898 32.600 -0.019 0.000 1.353 1558 M HN 0.396 nan 8.290 nan 0.000 0.410 1559 L N 0.259 121.385 121.223 -0.161 0.000 2.012 1559 L HA -0.228 4.113 4.340 0.001 0.000 0.210 1559 L C 2.353 179.104 176.870 -0.198 0.000 1.073 1559 L CA 1.502 56.210 54.840 -0.220 0.000 0.748 1559 L CB -0.624 41.244 42.059 -0.318 0.000 0.891 1559 L HN 0.348 nan 8.230 nan 0.000 0.431 1560 E N -0.452 119.637 120.200 -0.185 0.000 2.209 1560 E HA -0.227 4.123 4.350 0.001 0.000 0.196 1560 E C 2.129 178.644 176.600 -0.142 0.000 0.993 1560 E CA 1.462 57.763 56.400 -0.165 0.000 0.819 1560 E CB -0.167 29.446 29.700 -0.145 0.000 0.745 1560 E HN 0.538 nan 8.360 nan 0.000 0.477 1561 S N 0.350 115.975 115.700 -0.125 0.000 2.561 1561 S HA -0.019 4.451 4.470 0.001 0.000 0.225 1561 S C 0.903 175.427 174.600 -0.126 0.000 0.977 1561 S CA -0.077 58.057 58.200 -0.109 0.000 0.926 1561 S CB 0.008 63.157 63.200 -0.084 0.000 0.769 1561 S HN -0.020 nan 8.310 nan 0.000 0.533 1562 I N 3.063 123.546 120.570 -0.145 0.000 2.396 1562 I HA 0.308 4.479 4.170 0.001 0.000 0.289 1562 I C 1.645 177.615 176.117 -0.245 0.000 1.056 1562 I CA -0.341 60.854 61.300 -0.175 0.000 1.365 1562 I CB 0.719 38.640 38.000 -0.131 0.000 1.407 1562 I HN 0.323 nan 8.210 nan 0.000 0.509 1563 R N 4.858 125.139 120.500 -0.365 0.000 2.178 1563 R HA -0.243 4.098 4.340 0.001 0.000 0.257 1563 R C 1.017 177.072 176.300 -0.409 0.000 1.163 1563 R CA 2.315 58.141 56.100 -0.457 0.000 0.981 1563 R CB -0.057 29.823 30.300 -0.700 0.000 0.878 1563 R HN 0.587 nan 8.270 nan 0.000 0.454 1564 Y N -1.058 119.187 120.300 -0.090 0.000 2.523 1564 Y HA 0.157 4.707 4.550 0.001 0.000 0.279 1564 Y C 0.523 176.323 175.900 -0.167 0.000 1.139 1564 Y CA -0.250 57.786 58.100 -0.108 0.000 1.296 1564 Y CB 0.280 38.690 38.460 -0.082 0.000 1.045 1564 Y HN -0.196 nan 8.280 nan 0.000 0.538 1565 V N 1.575 121.429 119.914 -0.100 0.000 2.385 1565 V HA 0.054 4.174 4.120 0.001 0.000 0.269 1565 V C -0.049 175.891 176.094 -0.256 0.000 1.043 1565 V CA -0.232 61.949 62.300 -0.198 0.000 0.906 1565 V CB 1.176 32.862 31.823 -0.227 0.000 0.995 1565 V HN 0.203 nan 8.190 nan 0.000 0.467 1566 D N 3.454 123.627 120.400 -0.378 0.000 2.301 1566 D HA 0.232 4.872 4.640 0.001 0.000 0.206 1566 D C -0.086 175.944 176.300 -0.450 0.000 0.979 1566 D CA 0.490 54.180 54.000 -0.516 0.000 0.874 1566 D CB 0.556 40.697 40.800 -1.099 0.000 0.968 1566 D HN 0.346 nan 8.370 nan 0.000 0.510 1567 L N -0.144 120.834 121.223 -0.408 0.000 2.591 1567 L HA 0.433 4.774 4.340 0.001 0.000 0.257 1567 L C -2.078 174.621 176.870 -0.284 0.000 0.935 1567 L CA -0.848 53.826 54.840 -0.276 0.000 0.873 1567 L CB 1.881 43.824 42.059 -0.193 0.000 1.397 1567 L HN -0.293 nan 8.230 nan 0.000 0.414 1568 V N 5.606 125.378 119.914 -0.237 0.000 2.487 1568 V HA 0.641 4.761 4.120 0.001 0.000 0.298 1568 V C -0.035 175.939 176.094 -0.199 0.000 1.028 1568 V CA -0.359 61.791 62.300 -0.249 0.000 0.860 1568 V CB 1.595 33.273 31.823 -0.242 0.000 0.991 1568 V HN 0.795 nan 8.190 nan 0.000 0.427 1569 I N 3.492 123.920 120.570 -0.235 0.000 2.846 1569 I HA 0.776 4.946 4.170 0.001 0.000 0.307 1569 I C -2.729 173.357 176.117 -0.052 0.000 1.053 1569 I CA -2.785 58.414 61.300 -0.168 0.000 1.050 1569 I CB 2.888 40.672 38.000 -0.361 0.000 1.239 1569 I HN 0.368 nan 8.210 nan 0.000 0.439 1570 P HA 0.127 nan 4.420 nan 0.000 0.281 1570 P C -1.147 176.149 177.300 -0.008 0.000 1.252 1570 P CA 0.096 63.245 63.100 0.082 0.000 0.778 1570 P CB 1.086 32.752 31.700 -0.058 0.000 0.895 1571 E N 3.472 123.682 120.200 0.017 0.000 2.035 1571 E HA 0.113 4.463 4.350 0.001 0.000 0.271 1571 E C 0.304 176.809 176.600 -0.160 0.000 0.953 1571 E CA -0.485 55.892 56.400 -0.038 0.000 0.777 1571 E CB 0.466 30.211 29.700 0.076 0.000 1.104 1571 E HN 0.286 nan 8.360 nan 0.000 0.408 1572 K N 2.580 122.834 120.400 -0.242 0.000 2.356 1572 K HA 0.227 4.547 4.320 0.001 0.000 0.195 1572 K C 0.639 176.916 176.600 -0.539 0.000 1.037 1572 K CA 0.309 56.439 56.287 -0.261 0.000 1.014 1572 K CB 0.955 33.372 32.500 -0.139 0.000 0.815 1572 K HN 0.463 nan 8.250 nan 0.000 0.507 1573 G N -0.773 107.508 108.800 -0.864 0.000 2.550 1573 G HA2 0.163 4.123 3.960 0.001 0.000 0.293 1573 G HA3 0.163 4.123 3.960 0.001 0.000 0.293 1573 G C -1.019 173.419 174.900 -0.771 0.000 1.402 1573 G CA -0.951 43.577 45.100 -0.954 0.000 0.784 1573 G HN 0.135 nan 8.290 nan 0.000 0.482 1574 W N -0.263 120.892 121.300 -0.241 0.000 2.388 1574 W HA 0.175 4.836 4.660 0.001 0.000 0.294 1574 W C 2.098 178.624 176.519 0.012 0.000 1.212 1574 W CA 0.798 58.158 57.345 0.025 0.000 1.271 1574 W CB 0.485 30.067 29.460 0.202 0.000 1.126 1574 W HN 0.611 nan 8.180 nan 0.000 0.535 1575 G N 0.168 109.101 108.800 0.222 0.000 4.084 1575 G HA2 0.105 4.065 3.960 0.001 0.000 0.293 1575 G HA3 0.105 4.065 3.960 0.001 0.000 0.293 1575 G C 0.616 175.571 174.900 0.092 0.000 1.303 1575 G CA -0.257 44.929 45.100 0.144 0.000 1.289 1575 G HN 0.419 nan 8.290 nan 0.000 0.609 1576 Q N -1.094 118.753 119.800 0.079 0.000 2.245 1576 Q HA 0.266 4.607 4.340 0.001 0.000 0.236 1576 Q C 1.619 177.699 176.000 0.134 0.000 0.842 1576 Q CA -0.354 55.502 55.803 0.088 0.000 0.945 1576 Q CB 0.192 28.971 28.738 0.068 0.000 1.122 1576 Q HN 0.249 nan 8.270 nan 0.000 0.506 1577 K N 1.894 122.350 120.400 0.092 0.000 1.987 1577 K HA -0.207 4.113 4.320 0.001 0.000 0.216 1577 K C 1.787 178.443 176.600 0.094 0.000 1.051 1577 K CA 2.166 58.484 56.287 0.053 0.000 0.942 1577 K CB -0.118 32.251 32.500 -0.219 0.000 0.722 1577 K HN 0.323 nan 8.250 nan 0.000 0.444 1578 E N 0.824 121.082 120.200 0.096 0.000 2.086 1578 E HA -0.257 4.094 4.350 0.001 0.000 0.200 1578 E C 2.007 178.656 176.600 0.081 0.000 1.012 1578 E CA 1.378 57.828 56.400 0.083 0.000 0.812 1578 E CB -0.166 29.612 29.700 0.131 0.000 0.743 1578 E HN 0.310 nan 8.360 nan 0.000 0.453 1579 D N 0.755 121.209 120.400 0.091 0.000 2.084 1579 D HA -0.160 4.480 4.640 0.001 0.000 0.194 1579 D C 1.609 177.968 176.300 0.097 0.000 0.990 1579 D CA 1.052 55.095 54.000 0.071 0.000 0.826 1579 D CB -0.084 40.754 40.800 0.064 0.000 0.971 1579 D HN 0.054 nan 8.370 nan 0.000 0.453 1580 D N 0.260 120.775 120.400 0.191 0.000 2.106 1580 D HA -0.148 4.492 4.640 0.001 0.000 0.191 1580 D C 2.362 178.847 176.300 0.308 0.000 0.997 1580 D CA 0.765 54.972 54.000 0.344 0.000 0.834 1580 D CB -0.562 40.496 40.800 0.431 0.000 0.956 1580 D HN 0.119 nan 8.370 nan 0.000 0.448 1581 V N 1.106 121.158 119.914 0.230 0.000 2.278 1581 V HA -0.289 3.832 4.120 0.001 0.000 0.251 1581 V C 2.332 178.492 176.094 0.111 0.000 1.062 1581 V CA 2.024 64.427 62.300 0.172 0.000 1.038 1581 V CB -0.529 31.355 31.823 0.101 0.000 0.646 1581 V HN 0.098 nan 8.190 nan 0.000 0.447 1582 E N -0.259 119.978 120.200 0.062 0.000 2.028 1582 E HA -0.118 4.232 4.350 0.001 0.000 0.190 1582 E C 2.209 178.781 176.600 -0.046 0.000 0.984 1582 E CA 0.765 57.171 56.400 0.010 0.000 0.800 1582 E CB -0.386 29.312 29.700 -0.004 0.000 0.758 1582 E HN 0.342 nan 8.360 nan 0.000 0.448 1583 K N -0.333 119.999 120.400 -0.114 0.000 2.152 1583 K HA -0.075 4.246 4.320 0.001 0.000 0.206 1583 K C 0.939 177.228 176.600 -0.518 0.000 1.048 1583 K CA 0.962 57.043 56.287 -0.344 0.000 0.933 1583 K CB -0.222 31.985 32.500 -0.488 0.000 0.721 1583 K HN 0.125 nan 8.250 nan 0.000 0.447 1584 F N -0.134 119.822 119.950 0.010 0.000 2.639 1584 F HA 0.152 4.680 4.527 0.001 0.000 0.302 1584 F C -0.142 175.649 175.800 -0.015 0.000 1.097 1584 F CA -0.819 57.181 58.000 0.001 0.000 1.294 1584 F CB -0.147 38.865 39.000 0.021 0.000 1.027 1584 F HN -0.002 nan 8.300 nan 0.000 0.550 1585 D N 0.985 121.434 120.400 0.082 0.000 2.697 1585 D HA -0.179 4.461 4.640 0.001 0.000 0.238 1585 D C -0.573 175.770 176.300 0.071 0.000 1.152 1585 D CA 0.135 54.161 54.000 0.045 0.000 0.666 1585 D CB -0.694 40.106 40.800 -0.001 0.000 1.037 1585 D HN -0.023 nan 8.370 nan 0.000 0.423 1586 V N 1.272 121.254 119.914 0.113 0.000 2.508 1586 V HA 0.114 4.234 4.120 0.001 0.000 0.281 1586 V C 1.421 177.564 176.094 0.081 0.000 1.041 1586 V CA 0.220 62.590 62.300 0.116 0.000 1.016 1586 V CB 1.547 33.467 31.823 0.162 0.000 0.984 1586 V HN 0.283 nan 8.190 nan 0.000 0.478 1587 D N 2.774 123.215 120.400 0.067 0.000 2.338 1587 D HA 0.092 4.733 4.640 0.001 0.000 0.224 1587 D C 0.106 176.440 176.300 0.057 0.000 0.967 1587 D CA 1.025 55.055 54.000 0.050 0.000 0.896 1587 D CB 1.072 41.894 40.800 0.036 0.000 1.028 1587 D HN 0.379 nan 8.370 nan 0.000 0.493 1588 V N 1.341 121.294 119.914 0.066 0.000 2.656 1588 V HA 0.315 4.436 4.120 0.001 0.000 0.307 1588 V C -0.964 175.189 176.094 0.099 0.000 1.051 1588 V CA -0.943 61.398 62.300 0.068 0.000 0.893 1588 V CB 2.321 34.164 31.823 0.034 0.000 0.999 1588 V HN -0.031 nan 8.190 nan 0.000 0.426 1589 F N 5.032 124.944 119.950 -0.064 0.000 2.402 1589 F HA 0.776 5.304 4.527 0.001 0.000 0.355 1589 F C -0.562 175.163 175.800 -0.125 0.000 1.123 1589 F CA -0.418 57.529 58.000 -0.088 0.000 1.021 1589 F CB 1.369 40.285 39.000 -0.140 0.000 1.160 1589 F HN 0.279 nan 8.300 nan 0.000 0.451 1590 V N 7.380 126.996 119.914 -0.497 0.000 2.628 1590 V HA 0.616 4.737 4.120 0.001 0.000 0.306 1590 V C -0.261 175.568 176.094 -0.441 0.000 1.045 1590 V CA -0.691 61.406 62.300 -0.338 0.000 0.905 1590 V CB 1.813 33.537 31.823 -0.164 0.000 0.997 1590 V HN 0.760 nan 8.190 nan 0.000 0.436 1591 M N 1.904 121.402 119.600 -0.172 0.000 2.622 1591 M HA 0.501 4.981 4.480 0.001 0.000 0.276 1591 M C 0.269 176.728 176.300 0.266 0.000 1.265 1591 M CA -0.343 54.960 55.300 0.005 0.000 0.850 1591 M CB 1.894 34.566 32.600 0.119 0.000 1.720 1591 M HN 0.760 nan 8.290 nan 0.000 0.465 1592 G N -0.300 108.731 108.800 0.385 0.000 2.667 1592 G HA2 0.085 4.046 3.960 0.001 0.000 0.250 1592 G HA3 0.085 4.046 3.960 0.001 0.000 0.250 1592 G C 0.851 176.067 174.900 0.526 0.000 1.212 1592 G CA 0.049 45.413 45.100 0.439 0.000 0.874 1592 G HN 0.948 nan 8.290 nan 0.000 0.561 1593 H N 0.525 119.773 119.070 0.298 0.000 2.387 1593 H HA -0.157 4.399 4.556 0.001 0.000 0.299 1593 H C 1.686 177.102 175.328 0.147 0.000 1.099 1593 H CA 1.965 58.142 56.048 0.215 0.000 1.315 1593 H CB -0.061 29.776 29.762 0.124 0.000 1.380 1593 H HN 0.640 nan 8.280 nan 0.000 0.513 1594 D N -1.156 119.315 120.400 0.119 0.000 2.403 1594 D HA -0.171 4.469 4.640 0.001 0.000 0.227 1594 D C 0.807 176.943 176.300 -0.272 0.000 0.995 1594 D CA 0.396 54.324 54.000 -0.119 0.000 0.928 1594 D CB -0.897 39.841 40.800 -0.103 0.000 0.887 1594 D HN 0.504 nan 8.370 nan 0.000 0.529 1595 W N 1.039 122.333 121.300 -0.011 0.000 2.870 1595 W HA 0.235 4.896 4.660 0.001 0.000 0.358 1595 W C 0.388 176.714 176.519 -0.321 0.000 1.043 1595 W CA -0.796 56.563 57.345 0.024 0.000 1.692 1595 W CB 0.199 29.906 29.460 0.412 0.000 1.100 1595 W HN -0.171 nan 8.180 nan 0.000 0.557 1596 E N 0.667 120.554 120.200 -0.521 0.000 2.900 1596 E HA 0.141 4.491 4.350 0.001 0.000 0.259 1596 E C 1.570 177.647 176.600 -0.871 0.000 0.918 1596 E CA 1.830 57.459 56.400 -1.284 0.000 0.960 1596 E CB 0.152 29.419 29.700 -0.721 0.000 0.908 1596 E HN 0.363 nan 8.360 nan 0.000 0.511 1597 G N 4.465 112.700 108.800 -0.941 0.000 2.347 1597 G HA2 -0.357 3.604 3.960 0.001 0.000 0.247 1597 G HA3 -0.357 3.604 3.960 0.001 0.000 0.247 1597 G C 0.841 175.689 174.900 -0.087 0.000 1.037 1597 G CA 0.398 45.345 45.100 -0.255 0.000 0.622 1597 G HN 0.631 nan 8.290 nan 0.000 0.521 1598 E N -0.132 119.963 120.200 -0.175 0.000 2.333 1598 E HA 0.058 4.408 4.350 0.001 0.000 0.198 1598 E C 1.209 177.560 176.600 -0.414 0.000 1.007 1598 E CA 0.894 57.104 56.400 -0.315 0.000 0.845 1598 E CB -0.253 29.171 29.700 -0.460 0.000 0.766 1598 E HN 0.647 nan 8.360 nan 0.000 0.507 1599 F N -0.128 120.047 119.950 0.375 0.000 2.815 1599 F HA 0.222 4.750 4.527 0.001 0.000 0.323 1599 F C 0.924 176.512 175.800 -0.355 0.000 1.151 1599 F CA -0.869 57.095 58.000 -0.060 0.000 1.191 1599 F CB 0.533 39.346 39.000 -0.311 0.000 1.069 1599 F HN -0.209 nan 8.300 nan 0.000 0.514 1600 D N 0.710 121.198 120.400 0.147 0.000 2.311 1600 D HA -0.196 4.444 4.640 0.001 0.000 0.212 1600 D C 2.105 178.398 176.300 -0.010 0.000 0.972 1600 D CA 1.220 55.267 54.000 0.078 0.000 0.887 1600 D CB -0.329 40.561 40.800 0.150 0.000 0.915 1600 D HN 0.430 nan 8.370 nan 0.000 0.497 1601 F N -0.328 119.638 119.950 0.026 0.000 2.494 1601 F HA 0.009 4.537 4.527 0.001 0.000 0.298 1601 F C 1.784 177.561 175.800 -0.038 0.000 1.106 1601 F CA 0.393 58.392 58.000 -0.002 0.000 1.452 1601 F CB -0.865 38.138 39.000 0.004 0.000 1.085 1601 F HN -0.098 nan 8.300 nan 0.000 0.569 1602 L N 0.158 121.003 121.223 -0.631 0.000 2.509 1602 L HA 0.052 4.392 4.340 0.001 0.000 0.222 1602 L C 2.256 178.976 176.870 -0.249 0.000 1.123 1602 L CA 0.323 54.859 54.840 -0.508 0.000 0.856 1602 L CB -0.495 41.046 42.059 -0.863 0.000 0.985 1602 L HN 0.085 nan 8.230 nan 0.000 0.456 1603 K N 0.603 120.900 120.400 -0.171 0.000 2.173 1603 K HA -0.245 4.076 4.320 0.001 0.000 0.207 1603 K C 1.532 178.110 176.600 -0.036 0.000 1.046 1603 K CA 1.824 58.068 56.287 -0.072 0.000 0.929 1603 K CB -0.249 32.241 32.500 -0.017 0.000 0.720 1603 K HN 0.466 nan 8.250 nan 0.000 0.453 1604 D N 0.306 120.691 120.400 -0.024 0.000 2.347 1604 D HA -0.115 4.525 4.640 0.001 0.000 0.213 1604 D C 1.140 177.435 176.300 -0.008 0.000 0.985 1604 D CA 0.886 54.885 54.000 -0.002 0.000 0.879 1604 D CB 0.211 41.022 40.800 0.017 0.000 0.919 1604 D HN 0.164 nan 8.370 nan 0.000 0.526 1605 K N -0.658 119.726 120.400 -0.028 0.000 2.399 1605 K HA 0.202 4.523 4.320 0.001 0.000 0.196 1605 K C 0.620 177.211 176.600 -0.016 0.000 1.103 1605 K CA 0.437 56.712 56.287 -0.019 0.000 0.986 1605 K CB 1.103 33.590 32.500 -0.022 0.000 0.952 1605 K HN 0.358 nan 8.250 nan 0.000 0.541 1606 C N -1.079 118.202 119.300 -0.031 0.000 3.295 1606 C HA 0.381 4.841 4.460 0.001 0.000 0.341 1606 C C -1.308 173.677 174.990 -0.008 0.000 1.418 1606 C CA -1.285 57.731 59.018 -0.004 0.000 1.240 1606 C CB 1.079 28.834 27.740 0.024 0.000 1.562 1606 C HN 0.155 nan 8.230 nan 0.000 0.457 1607 E N 0.943 121.154 120.200 0.019 0.000 2.257 1607 E HA 0.437 4.788 4.350 0.001 0.000 0.278 1607 E C -0.670 175.948 176.600 0.030 0.000 1.049 1607 E CA -0.035 56.377 56.400 0.020 0.000 0.876 1607 E CB 1.288 31.005 29.700 0.028 0.000 1.035 1607 E HN 0.478 nan 8.360 nan 0.000 0.419 1608 V N 6.134 126.045 119.914 -0.005 0.000 2.394 1608 V HA 0.368 4.488 4.120 0.001 0.000 0.282 1608 V C 0.106 176.153 176.094 -0.077 0.000 1.031 1608 V CA -0.360 61.920 62.300 -0.032 0.000 0.881 1608 V CB 0.916 32.658 31.823 -0.134 0.000 0.982 1608 V HN 0.553 nan 8.190 nan 0.000 0.451 1609 I N 5.122 125.617 120.570 -0.125 0.000 2.499 1609 I HA 0.417 4.588 4.170 0.001 0.000 0.288 1609 I C -1.447 174.566 176.117 -0.173 0.000 1.048 1609 I CA -0.639 60.603 61.300 -0.097 0.000 1.062 1609 I CB 2.228 40.225 38.000 -0.005 0.000 1.238 1609 I HN 0.487 nan 8.210 nan 0.000 0.426 1610 Y N 5.974 126.371 120.300 0.161 0.000 2.369 1610 Y HA 0.440 4.991 4.550 0.001 0.000 0.337 1610 Y C 0.316 176.313 175.900 0.162 0.000 0.961 1610 Y CA -0.615 57.593 58.100 0.180 0.000 1.186 1610 Y CB 1.031 39.595 38.460 0.175 0.000 1.139 1610 Y HN 0.297 nan 8.280 nan 0.000 0.494 1611 L N 3.607 124.998 121.223 0.280 0.000 2.482 1611 L HA 0.106 4.446 4.340 0.001 0.000 0.273 1611 L C 0.937 177.961 176.870 0.257 0.000 1.228 1611 L CA -0.098 54.869 54.840 0.212 0.000 0.827 1611 L CB 0.614 42.769 42.059 0.161 0.000 1.099 1611 L HN 0.709 nan 8.230 nan 0.000 0.494 1612 K N 1.241 121.746 120.400 0.174 0.000 2.916 1612 K HA 0.298 4.618 4.320 0.001 0.000 0.183 1612 K C 0.113 176.749 176.600 0.060 0.000 1.138 1612 K CA -0.020 56.343 56.287 0.126 0.000 1.346 1612 K CB 0.193 32.731 32.500 0.064 0.000 1.866 1612 K HN 0.480 nan 8.250 nan 0.000 0.503 1613 R N 0.000 120.492 120.500 -0.013 0.000 2.786 1613 R HA 0.000 4.340 4.340 0.001 0.000 0.208 1613 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 1613 R CB 0.000 30.226 30.300 -0.123 0.000 0.687 1613 R HN 0.000 nan 8.270 nan 0.000 0.535