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 3lh0_1_A DATA FIRST_RESID 1484 DATA SEQUENCE NSFVGLRVVA KWSSNGYFYS GKITRDVGAG KYKLLFDDGY ECDVLGKDIL DATA SEQUENCE LCDPIPLDTE VTALSEDEYF SAGVVKGHRK ESGELYYSIE KEGQRKWYKR DATA SEQUENCE MAVILSLEQG NRLREQYGLG 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 1484 N HA 0.000 nan 4.740 nan 0.000 0.220 1484 N C 0.000 175.477 175.510 -0.056 0.000 1.280 1484 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 1484 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 1485 S N -0.002 115.661 115.700 -0.061 0.000 2.586 1485 S HA 0.338 5.214 4.470 0.676 0.000 0.274 1485 S C 0.365 174.976 174.600 0.019 0.000 1.281 1485 S CA -0.382 57.741 58.200 -0.129 0.000 1.035 1485 S CB 0.204 63.364 63.200 -0.068 0.000 0.962 1485 S HN 0.422 nan 8.310 nan 0.000 0.512 1486 F N 1.719 121.689 119.950 0.034 0.000 2.546 1486 F HA 0.136 5.070 4.527 0.678 0.000 0.298 1486 F C 1.008 176.800 175.800 -0.013 0.000 1.120 1486 F CA -0.853 57.135 58.000 -0.021 0.000 1.456 1486 F CB -1.185 37.740 39.000 -0.123 0.000 1.088 1486 F HN 0.306 nan 8.300 nan 0.000 0.572 1487 V N 0.704 120.721 119.914 0.172 0.000 2.540 1487 V HA 0.317 4.843 4.120 0.676 0.000 0.297 1487 V C 1.309 177.448 176.094 0.075 0.000 1.024 1487 V CA 0.825 63.193 62.300 0.113 0.000 1.105 1487 V CB 0.088 31.964 31.823 0.089 0.000 0.938 1487 V HN 0.624 nan 8.190 nan 0.000 0.482 1488 G N 3.978 112.810 108.800 0.053 0.000 2.176 1488 G HA2 -0.212 4.153 3.960 0.676 0.000 0.253 1488 G HA3 -0.212 4.153 3.960 0.676 0.000 0.253 1488 G C 0.076 174.990 174.900 0.023 0.000 0.979 1488 G CA -0.069 45.051 45.100 0.034 0.000 0.641 1488 G HN 0.559 nan 8.290 nan 0.000 0.530 1489 L N 0.848 122.086 121.223 0.024 0.000 2.380 1489 L HA 0.393 5.138 4.340 0.676 0.000 0.273 1489 L C 1.274 178.129 176.870 -0.025 0.000 1.138 1489 L CA -0.506 54.333 54.840 -0.001 0.000 0.832 1489 L CB 0.720 42.769 42.059 -0.017 0.000 1.124 1489 L HN 0.153 nan 8.230 nan 0.000 0.454 1490 R N 2.159 122.646 120.500 -0.023 0.000 2.357 1490 R HA 0.538 5.283 4.340 0.676 0.000 0.296 1490 R C -0.595 175.686 176.300 -0.032 0.000 1.052 1490 R CA -0.258 55.828 56.100 -0.023 0.000 0.988 1490 R CB 1.444 31.736 30.300 -0.012 0.000 1.025 1490 R HN 0.532 nan 8.270 nan 0.000 0.469 1491 V N -0.635 119.264 119.914 -0.024 0.000 3.181 1491 V HA 0.620 5.145 4.120 0.676 0.000 0.307 1491 V C -1.156 174.961 176.094 0.039 0.000 1.310 1491 V CA -0.911 61.378 62.300 -0.019 0.000 1.067 1491 V CB 2.318 34.108 31.823 -0.055 0.000 1.081 1491 V HN 0.346 nan 8.190 nan 0.000 0.453 1492 V N 1.171 121.130 119.914 0.075 0.000 2.407 1492 V HA 0.921 5.446 4.120 0.676 0.000 0.291 1492 V C 0.316 176.596 176.094 0.310 0.000 1.018 1492 V CA 0.229 62.632 62.300 0.172 0.000 0.842 1492 V CB 0.786 32.668 31.823 0.100 0.000 0.996 1492 V HN 1.512 nan 8.190 nan 0.000 0.426 1493 A N 4.165 127.228 122.820 0.405 0.000 2.401 1493 A HA 0.724 5.449 4.320 0.676 0.000 0.310 1493 A C -0.371 177.448 177.584 0.392 0.000 1.075 1493 A CA -0.852 51.421 52.037 0.393 0.000 0.746 1493 A CB 1.476 20.610 19.000 0.225 0.000 1.277 1493 A HN 0.728 nan 8.150 nan 0.000 0.425 1494 K N 2.017 122.408 120.400 -0.014 0.000 2.350 1494 K HA 0.077 4.802 4.320 0.676 0.000 0.279 1494 K C -0.871 175.814 176.600 0.142 0.000 1.027 1494 K CA -0.201 55.868 56.287 -0.363 0.000 0.969 1494 K CB 0.532 32.586 32.500 -0.743 0.000 0.954 1494 K HN 0.775 nan 8.250 nan 0.000 0.474 1495 W N 4.944 126.229 121.300 -0.026 0.000 2.291 1495 W HA 0.090 5.142 4.660 0.654 0.000 0.312 1495 W C 0.618 177.102 176.519 -0.059 0.000 1.061 1495 W CA -0.473 56.833 57.345 -0.064 0.000 1.296 1495 W CB 1.547 30.877 29.460 -0.216 0.000 1.223 1495 W HN 0.743 nan 8.180 nan 0.000 0.421 1496 S N 2.872 118.245 115.700 -0.544 0.000 2.400 1496 S HA -0.183 4.693 4.470 0.676 0.000 0.232 1496 S C 1.829 176.243 174.600 -0.309 0.000 1.025 1496 S CA 2.186 60.155 58.200 -0.385 0.000 0.993 1496 S CB 0.171 63.156 63.200 -0.358 0.000 0.808 1496 S HN 0.607 nan 8.310 nan 0.000 0.478 1497 S N 1.866 117.301 115.700 -0.443 0.000 2.423 1497 S HA -0.055 4.821 4.470 0.676 0.000 0.231 1497 S C 1.478 176.092 174.600 0.022 0.000 1.014 1497 S CA 1.328 59.438 58.200 -0.151 0.000 0.965 1497 S CB -0.293 62.873 63.200 -0.056 0.000 0.785 1497 S HN 0.905 nan 8.310 nan 0.000 0.495 1498 N N -0.733 118.051 118.700 0.140 0.000 2.181 1498 N HA 0.217 5.362 4.740 0.676 0.000 0.207 1498 N C 0.996 176.655 175.510 0.247 0.000 1.182 1498 N CA 0.886 54.062 53.050 0.209 0.000 0.893 1498 N CB -0.117 38.517 38.487 0.244 0.000 1.032 1498 N HN 0.279 nan 8.380 nan 0.000 0.513 1499 G N -0.719 108.175 108.800 0.156 0.000 2.205 1499 G HA2 -0.315 4.051 3.960 0.676 0.000 0.261 1499 G HA3 -0.315 4.051 3.960 0.676 0.000 0.261 1499 G C -0.357 174.563 174.900 0.034 0.000 0.980 1499 G CA 0.376 45.507 45.100 0.051 0.000 0.632 1499 G HN 0.427 nan 8.290 nan 0.000 0.533 1500 Y N -0.240 120.091 120.300 0.053 0.000 2.301 1500 Y HA 0.588 5.039 4.550 -0.166 0.000 0.328 1500 Y C 0.841 176.737 175.900 -0.006 0.000 1.242 1500 Y CA -0.564 57.554 58.100 0.030 0.000 1.323 1500 Y CB 0.586 38.987 38.460 -0.098 0.000 1.266 1500 Y HN 0.073 nan 8.280 nan 0.000 0.527 1501 F N 1.982 121.927 119.950 -0.009 0.000 2.408 1501 F HA 0.400 5.318 4.527 0.653 0.000 0.344 1501 F C -0.801 174.908 175.800 -0.152 0.000 1.112 1501 F CA -0.795 57.236 58.000 0.052 0.000 1.096 1501 F CB 0.595 39.612 39.000 0.028 0.000 1.129 1501 F HN 0.325 nan 8.300 nan 0.000 0.486 1502 Y N 0.494 121.005 120.300 0.352 0.000 2.524 1502 Y HA 0.334 5.288 4.550 0.674 0.000 0.344 1502 Y C 0.279 176.378 175.900 0.333 0.000 1.012 1502 Y CA -1.196 57.068 58.100 0.273 0.000 1.068 1502 Y CB 1.934 40.470 38.460 0.127 0.000 1.249 1502 Y HN 0.499 nan 8.280 nan 0.000 0.468 1503 S N 1.040 116.957 115.700 0.361 0.000 2.549 1503 S HA 0.602 5.477 4.470 0.676 0.000 0.286 1503 S C 0.100 174.853 174.600 0.254 0.000 1.314 1503 S CA 0.479 58.826 58.200 0.246 0.000 1.062 1503 S CB -0.248 63.054 63.200 0.169 0.000 0.865 1503 S HN 0.989 nan 8.310 nan 0.000 0.498 1504 G N 3.516 112.376 108.800 0.100 0.000 2.548 1504 G HA2 0.504 4.870 3.960 0.676 0.000 0.301 1504 G HA3 0.504 4.870 3.960 0.676 0.000 0.301 1504 G C -2.029 172.828 174.900 -0.071 0.000 1.349 1504 G CA -0.784 44.290 45.100 -0.042 0.000 0.792 1504 G HN 0.654 nan 8.290 nan 0.000 0.481 1505 K N -0.033 120.305 120.400 -0.104 0.000 2.422 1505 K HA 0.480 5.206 4.320 0.676 0.000 0.251 1505 K C -0.572 175.984 176.600 -0.072 0.000 0.933 1505 K CA -0.784 55.465 56.287 -0.065 0.000 0.798 1505 K CB 2.836 35.322 32.500 -0.023 0.000 1.238 1505 K HN 0.380 nan 8.250 nan 0.000 0.428 1506 I N 2.462 123.005 120.570 -0.044 0.000 2.598 1506 I HA -0.074 4.501 4.170 0.676 0.000 0.284 1506 I C 1.503 177.644 176.117 0.040 0.000 1.140 1506 I CA 0.500 61.802 61.300 0.003 0.000 1.420 1506 I CB 0.701 38.709 38.000 0.012 0.000 1.387 1506 I HN 0.823 nan 8.210 nan 0.000 0.553 1507 T N 2.557 117.145 114.554 0.056 0.000 2.971 1507 T HA 0.237 4.993 4.350 0.676 0.000 0.252 1507 T C 0.497 175.242 174.700 0.075 0.000 1.022 1507 T CA -0.355 61.779 62.100 0.056 0.000 0.980 1507 T CB 0.321 69.213 68.868 0.041 0.000 1.044 1507 T HN 0.604 nan 8.240 nan 0.000 0.501 1508 R N 0.576 121.143 120.500 0.111 0.000 2.604 1508 R HA 0.415 5.160 4.340 0.676 0.000 0.261 1508 R C -2.560 173.837 176.300 0.163 0.000 1.080 1508 R CA -0.403 55.761 56.100 0.107 0.000 0.917 1508 R CB 1.303 31.642 30.300 0.065 0.000 1.252 1508 R HN -0.015 nan 8.270 nan 0.000 0.456 1509 D N 3.694 124.169 120.400 0.125 0.000 2.380 1509 D HA 0.155 5.201 4.640 0.676 0.000 0.230 1509 D C 0.222 176.474 176.300 -0.080 0.000 1.154 1509 D CA -0.195 53.830 54.000 0.040 0.000 0.859 1509 D CB 1.629 42.466 40.800 0.062 0.000 1.045 1509 D HN 0.358 nan 8.370 nan 0.000 0.495 1510 V N 3.121 122.945 119.914 -0.150 0.000 3.573 1510 V HA 0.258 4.783 4.120 0.676 0.000 0.270 1510 V C 1.250 177.266 176.094 -0.130 0.000 1.221 1510 V CA 0.862 63.099 62.300 -0.105 0.000 1.163 1510 V CB -1.063 30.715 31.823 -0.075 0.000 0.847 1510 V HN 0.907 nan 8.190 nan 0.000 0.468 1511 G N -0.474 108.209 108.800 -0.196 0.000 2.690 1511 G HA2 0.311 4.677 3.960 0.676 0.000 0.686 1511 G HA3 0.311 4.677 3.960 0.676 0.000 0.686 1511 G C 0.250 175.060 174.900 -0.150 0.000 1.277 1511 G CA -0.720 44.288 45.100 -0.152 0.000 0.799 1511 G HN 1.610 nan 8.290 nan 0.000 0.613 1512 A N -0.597 122.162 122.820 -0.102 0.000 2.704 1512 A HA 0.386 5.111 4.320 0.676 0.000 0.299 1512 A C 2.435 179.978 177.584 -0.069 0.000 1.507 1512 A CA 1.944 53.942 52.037 -0.066 0.000 0.776 1512 A CB -1.493 17.480 19.000 -0.045 0.000 1.027 1512 A HN 3.348 nan 8.150 nan 0.000 0.475 1513 G N -2.356 106.381 108.800 -0.105 0.000 2.157 1513 G HA2 -0.223 4.143 3.960 0.676 0.000 0.248 1513 G HA3 -0.223 4.143 3.960 0.676 0.000 0.248 1513 G C 0.009 174.836 174.900 -0.121 0.000 0.979 1513 G CA 0.892 45.967 45.100 -0.042 0.000 0.650 1513 G HN 1.078 nan 8.290 nan 0.000 0.529 1514 K N -0.665 119.535 120.400 -0.333 0.000 2.259 1514 K HA 0.711 5.437 4.320 0.676 0.000 0.249 1514 K C -1.301 174.971 176.600 -0.546 0.000 0.942 1514 K CA -0.776 55.352 56.287 -0.266 0.000 0.816 1514 K CB 1.663 34.089 32.500 -0.123 0.000 1.155 1514 K HN 0.126 nan 8.250 nan 0.000 0.428 1515 Y N 0.532 120.865 120.300 0.055 0.000 2.433 1515 Y HA 0.234 5.189 4.550 0.675 0.000 0.337 1515 Y C -0.205 175.719 175.900 0.041 0.000 1.026 1515 Y CA -0.884 57.251 58.100 0.058 0.000 1.037 1515 Y CB 1.807 40.312 38.460 0.076 0.000 1.245 1515 Y HN 0.334 nan 8.280 nan 0.000 0.443 1516 K N 3.379 123.877 120.400 0.163 0.000 2.276 1516 K HA 0.545 5.271 4.320 0.676 0.000 0.283 1516 K C -1.549 175.098 176.600 0.080 0.000 1.044 1516 K CA -0.279 56.073 56.287 0.108 0.000 0.944 1516 K CB 0.564 33.111 32.500 0.078 0.000 1.012 1516 K HN 0.733 nan 8.250 nan 0.000 0.472 1517 L N 4.845 126.089 121.223 0.035 0.000 2.362 1517 L HA 0.393 5.139 4.340 0.676 0.000 0.275 1517 L C -1.118 175.684 176.870 -0.113 0.000 0.998 1517 L CA -0.874 53.895 54.840 -0.118 0.000 0.820 1517 L CB 1.699 43.564 42.059 -0.323 0.000 1.270 1517 L HN 0.567 nan 8.230 nan 0.000 0.415 1518 L N 4.256 125.403 121.223 -0.126 0.000 2.277 1518 L HA 0.531 5.277 4.340 0.676 0.000 0.284 1518 L C -0.822 176.002 176.870 -0.077 0.000 1.028 1518 L CA 0.195 55.025 54.840 -0.017 0.000 0.835 1518 L CB 0.249 42.325 42.059 0.028 0.000 1.215 1518 L HN 0.264 nan 8.230 nan 0.000 0.425 1519 F N 2.641 122.653 119.950 0.104 0.000 2.444 1519 F HA 0.144 5.081 4.527 0.684 0.000 0.331 1519 F C 1.505 177.338 175.800 0.054 0.000 1.167 1519 F CA -0.035 58.007 58.000 0.070 0.000 1.262 1519 F CB 0.407 39.405 39.000 -0.002 0.000 1.196 1519 F HN 0.525 nan 8.300 nan 0.000 0.583 1520 D N 0.479 121.016 120.400 0.228 0.000 2.309 1520 D HA -0.136 4.910 4.640 0.676 0.000 0.212 1520 D C 1.480 177.852 176.300 0.119 0.000 0.968 1520 D CA 1.185 55.268 54.000 0.138 0.000 0.882 1520 D CB -0.401 40.469 40.800 0.117 0.000 0.918 1520 D HN 0.548 nan 8.370 nan 0.000 0.503 1521 D N -1.167 119.308 120.400 0.124 0.000 2.347 1521 D HA 0.089 5.135 4.640 0.676 0.000 0.213 1521 D C 1.588 177.998 176.300 0.183 0.000 0.985 1521 D CA 0.853 54.914 54.000 0.102 0.000 0.879 1521 D CB -0.110 40.682 40.800 -0.014 0.000 0.919 1521 D HN 0.181 nan 8.370 nan 0.000 0.526 1522 G N -1.050 107.875 108.800 0.209 0.000 2.179 1522 G HA2 -0.255 4.110 3.960 0.676 0.000 0.220 1522 G HA3 -0.255 4.110 3.960 0.676 0.000 0.220 1522 G C -0.129 174.886 174.900 0.192 0.000 0.990 1522 G CA -0.267 44.932 45.100 0.165 0.000 0.646 1522 G HN 0.390 nan 8.290 nan 0.000 0.517 1523 Y N 1.507 121.838 120.300 0.051 0.000 2.397 1523 Y HA 0.475 5.437 4.550 0.688 0.000 0.335 1523 Y C 1.101 177.178 175.900 0.296 0.000 1.213 1523 Y CA 0.190 58.339 58.100 0.081 0.000 1.391 1523 Y CB 0.563 38.910 38.460 -0.188 0.000 1.293 1523 Y HN 0.289 nan 8.280 nan 0.000 0.557 1524 E N 1.786 122.233 120.200 0.412 0.000 2.369 1524 E HA 0.674 5.430 4.350 0.676 0.000 0.270 1524 E C -1.351 175.508 176.600 0.432 0.000 0.909 1524 E CA -0.980 55.657 56.400 0.396 0.000 0.775 1524 E CB 2.076 31.899 29.700 0.205 0.000 1.270 1524 E HN 0.714 nan 8.360 nan 0.000 0.445 1525 C N -1.060 118.470 119.300 0.384 0.000 3.259 1525 C HA 0.480 5.346 4.460 0.676 0.000 0.344 1525 C C -1.557 173.541 174.990 0.182 0.000 1.401 1525 C CA -1.099 58.076 59.018 0.261 0.000 1.219 1525 C CB 0.877 28.767 27.740 0.251 0.000 1.521 1525 C HN 0.659 nan 8.230 nan 0.000 0.455 1526 D N 0.772 121.237 120.400 0.107 0.000 2.255 1526 D HA 0.662 5.708 4.640 0.676 0.000 0.249 1526 D C -0.402 175.952 176.300 0.089 0.000 1.078 1526 D CA 0.087 54.139 54.000 0.086 0.000 0.896 1526 D CB 1.809 42.634 40.800 0.043 0.000 1.194 1526 D HN 0.625 nan 8.370 nan 0.000 0.429 1527 V N 2.480 122.466 119.914 0.119 0.000 2.709 1527 V HA 0.279 4.805 4.120 0.676 0.000 0.308 1527 V C 0.184 176.367 176.094 0.148 0.000 1.062 1527 V CA -0.937 61.438 62.300 0.124 0.000 0.901 1527 V CB 1.934 33.853 31.823 0.160 0.000 1.003 1527 V HN 0.384 nan 8.190 nan 0.000 0.425 1528 L N 2.824 124.114 121.223 0.112 0.000 2.485 1528 L HA 0.222 4.968 4.340 0.676 0.000 0.275 1528 L C 1.896 178.894 176.870 0.214 0.000 1.207 1528 L CA 0.714 55.635 54.840 0.135 0.000 0.855 1528 L CB 0.386 42.495 42.059 0.083 0.000 1.114 1528 L HN 0.908 nan 8.230 nan 0.000 0.485 1529 G N 2.348 111.336 108.800 0.314 0.000 2.475 1529 G HA2 -0.300 4.066 3.960 0.676 0.000 0.220 1529 G HA3 -0.300 4.066 3.960 0.676 0.000 0.220 1529 G C 1.461 176.454 174.900 0.156 0.000 1.125 1529 G CA 1.048 46.332 45.100 0.307 0.000 0.755 1529 G HN 0.867 nan 8.290 nan 0.000 0.565 1530 K N -0.091 120.393 120.400 0.141 0.000 2.362 1530 K HA 0.011 4.737 4.320 0.676 0.000 0.200 1530 K C 0.754 177.438 176.600 0.139 0.000 1.046 1530 K CA 1.459 57.815 56.287 0.115 0.000 0.952 1530 K CB 0.163 32.719 32.500 0.094 0.000 0.753 1530 K HN 0.078 nan 8.250 nan 0.000 0.466 1531 D N 0.696 121.183 120.400 0.144 0.000 2.388 1531 D HA 0.209 5.254 4.640 0.676 0.000 0.221 1531 D C -0.308 176.138 176.300 0.243 0.000 1.133 1531 D CA 0.074 54.180 54.000 0.176 0.000 0.831 1531 D CB 0.317 41.144 40.800 0.045 0.000 0.962 1531 D HN 0.264 nan 8.370 nan 0.000 0.502 1532 I N 1.315 121.998 120.570 0.188 0.000 2.406 1532 I HA 0.264 4.839 4.170 0.676 0.000 0.290 1532 I C -0.462 175.712 176.117 0.095 0.000 0.999 1532 I CA -0.654 60.727 61.300 0.135 0.000 1.124 1532 I CB 1.997 39.998 38.000 0.003 0.000 1.289 1532 I HN -0.387 nan 8.210 nan 0.000 0.441 1533 L N 6.690 127.977 121.223 0.107 0.000 2.287 1533 L HA 0.335 5.081 4.340 0.676 0.000 0.287 1533 L C -0.039 176.829 176.870 -0.003 0.000 1.022 1533 L CA -0.695 54.171 54.840 0.044 0.000 0.814 1533 L CB 1.738 43.782 42.059 -0.025 0.000 1.217 1533 L HN 0.479 nan 8.230 nan 0.000 0.420 1534 L N 4.084 125.312 121.223 0.007 0.000 2.672 1534 L HA 0.183 4.929 4.340 0.676 0.000 0.238 1534 L C -0.625 176.261 176.870 0.027 0.000 1.392 1534 L CA 0.401 55.231 54.840 -0.017 0.000 1.238 1534 L CB -0.542 41.486 42.059 -0.052 0.000 1.548 1534 L HN 0.601 nan 8.230 nan 0.000 0.423 1535 C N 1.205 120.467 119.300 -0.064 0.000 2.293 1535 C HA 0.564 5.429 4.460 0.676 0.000 0.323 1535 C C -0.123 174.819 174.990 -0.079 0.000 1.240 1535 C CA -0.844 58.084 59.018 -0.150 0.000 1.497 1535 C CB 0.464 28.007 27.740 -0.328 0.000 2.171 1535 C HN 0.607 nan 8.230 nan 0.000 0.465 1536 D N 4.392 124.754 120.400 -0.064 0.000 2.323 1536 D HA 0.436 5.481 4.640 0.676 0.000 0.242 1536 D C -2.181 174.056 176.300 -0.105 0.000 1.347 1536 D CA -0.507 53.457 54.000 -0.060 0.000 0.988 1536 D CB 1.410 42.185 40.800 -0.041 0.000 1.314 1536 D HN 0.331 nan 8.370 nan 0.000 0.564 1537 P HA 0.478 nan 4.420 nan 0.000 0.287 1537 P C 0.210 177.492 177.300 -0.030 0.000 1.296 1537 P CA -0.704 62.305 63.100 -0.152 0.000 0.811 1537 P CB 1.094 32.472 31.700 -0.536 0.000 1.211 1538 I N 0.711 121.382 120.570 0.168 0.000 2.752 1538 I HA 0.046 4.621 4.170 0.676 0.000 0.287 1538 I C -1.959 174.274 176.117 0.193 0.000 1.188 1538 I CA -1.413 59.934 61.300 0.079 0.000 1.427 1538 I CB -0.233 37.772 38.000 0.009 0.000 1.365 1538 I HN 0.186 nan 8.210 nan 0.000 0.585 1539 P HA 0.196 nan 4.420 nan 0.000 0.278 1539 P C -0.494 176.885 177.300 0.131 0.000 1.238 1539 P CA -0.468 62.697 63.100 0.108 0.000 0.794 1539 P CB 0.530 32.217 31.700 -0.022 0.000 0.955 1540 L N 3.256 124.551 121.223 0.121 0.000 2.573 1540 L HA -0.115 4.630 4.340 0.676 0.000 0.290 1540 L C 0.869 177.735 176.870 -0.007 0.000 1.247 1540 L CA 0.934 55.757 54.840 -0.027 0.000 0.876 1540 L CB -0.331 41.693 42.059 -0.059 0.000 1.123 1540 L HN 0.610 nan 8.230 nan 0.000 0.505 1541 D N -0.341 120.040 120.400 -0.033 0.000 2.946 1541 D HA -0.148 4.898 4.640 0.676 0.000 0.202 1541 D C 0.275 176.558 176.300 -0.027 0.000 1.068 1541 D CA 1.215 55.199 54.000 -0.027 0.000 1.011 1541 D CB -0.981 39.810 40.800 -0.014 0.000 1.105 1541 D HN 0.650 nan 8.370 nan 0.000 0.425 1542 T N 1.247 115.782 114.554 -0.031 0.000 2.884 1542 T HA 0.158 4.914 4.350 0.676 0.000 0.298 1542 T C 0.471 175.129 174.700 -0.070 0.000 0.998 1542 T CA -0.143 61.926 62.100 -0.052 0.000 1.124 1542 T CB 1.884 70.709 68.868 -0.071 0.000 0.931 1542 T HN 0.037 nan 8.240 nan 0.000 0.531 1543 E N 2.547 122.702 120.200 -0.075 0.000 2.257 1543 E HA 0.353 5.109 4.350 0.676 0.000 0.278 1543 E C -0.073 176.461 176.600 -0.110 0.000 1.049 1543 E CA -0.525 55.826 56.400 -0.082 0.000 0.876 1543 E CB 0.474 30.133 29.700 -0.069 0.000 1.035 1543 E HN 0.500 nan 8.360 nan 0.000 0.419 1544 V N 1.190 121.032 119.914 -0.120 0.000 3.182 1544 V HA 0.636 5.162 4.120 0.676 0.000 0.311 1544 V C -0.280 175.748 176.094 -0.110 0.000 1.221 1544 V CA -0.776 61.438 62.300 -0.145 0.000 1.060 1544 V CB 1.971 33.665 31.823 -0.215 0.000 1.164 1544 V HN 0.535 nan 8.190 nan 0.000 0.466 1545 T N 1.838 116.337 114.554 -0.093 0.000 2.791 1545 T HA 0.792 5.548 4.350 0.676 0.000 0.288 1545 T C -0.131 174.515 174.700 -0.090 0.000 0.999 1545 T CA 0.220 62.310 62.100 -0.016 0.000 0.952 1545 T CB 0.961 69.911 68.868 0.137 0.000 0.938 1545 T HN 1.289 nan 8.240 nan 0.000 0.444 1546 A N 3.562 126.291 122.820 -0.153 0.000 2.301 1546 A HA 0.755 5.481 4.320 0.676 0.000 0.312 1546 A C -0.832 176.634 177.584 -0.197 0.000 1.182 1546 A CA -0.626 51.178 52.037 -0.388 0.000 0.826 1546 A CB 0.282 18.840 19.000 -0.737 0.000 1.134 1546 A HN 0.630 nan 8.150 nan 0.000 0.501 1547 L N 2.457 123.564 121.223 -0.193 0.000 2.280 1547 L HA 0.419 5.165 4.340 0.676 0.000 0.287 1547 L C 0.995 177.853 176.870 -0.019 0.000 1.023 1547 L CA 0.175 54.904 54.840 -0.185 0.000 0.819 1547 L CB 1.113 43.080 42.059 -0.153 0.000 1.212 1547 L HN 0.823 nan 8.230 nan 0.000 0.420 1548 S N 1.652 117.310 115.700 -0.070 0.000 2.645 1548 S HA 0.254 5.130 4.470 0.676 0.000 0.266 1548 S C 0.976 175.562 174.600 -0.023 0.000 1.258 1548 S CA -0.134 58.088 58.200 0.036 0.000 0.990 1548 S CB 0.740 63.986 63.200 0.075 0.000 0.967 1548 S HN 0.709 nan 8.310 nan 0.000 0.556 1549 E N 0.194 120.407 120.200 0.022 0.000 2.285 1549 E HA -0.077 4.679 4.350 0.676 0.000 0.194 1549 E C 0.175 176.773 176.600 -0.004 0.000 0.997 1549 E CA 0.917 57.320 56.400 0.005 0.000 0.845 1549 E CB -0.486 29.226 29.700 0.020 0.000 0.782 1549 E HN 0.802 nan 8.360 nan 0.000 0.491 1550 D N 1.280 121.704 120.400 0.039 0.000 2.370 1550 D HA 0.015 5.060 4.640 0.676 0.000 0.230 1550 D C -0.509 175.744 176.300 -0.079 0.000 1.143 1550 D CA -0.210 53.820 54.000 0.051 0.000 0.834 1550 D CB -0.420 40.485 40.800 0.174 0.000 0.944 1550 D HN 0.268 nan 8.370 nan 0.000 0.504 1551 E N -1.122 118.971 120.200 -0.178 0.000 2.553 1551 E HA -0.235 4.520 4.350 0.676 0.000 0.264 1551 E C -0.899 175.372 176.600 -0.548 0.000 1.068 1551 E CA 0.295 56.475 56.400 -0.366 0.000 0.774 1551 E CB -1.985 27.575 29.700 -0.233 0.000 1.349 1551 E HN 0.475 nan 8.360 nan 0.000 0.404 1552 Y N -0.598 119.506 120.300 -0.326 0.000 2.453 1552 Y HA 0.653 5.607 4.550 0.673 0.000 0.326 1552 Y C 0.537 176.148 175.900 -0.483 0.000 1.186 1552 Y CA -0.546 57.429 58.100 -0.207 0.000 1.200 1552 Y CB 0.902 39.324 38.460 -0.062 0.000 1.247 1552 Y HN -0.059 nan 8.280 nan 0.000 0.482 1553 F N 0.011 120.049 119.950 0.147 0.000 2.593 1553 F HA 0.722 5.758 4.527 0.848 0.000 0.320 1553 F C -0.344 175.497 175.800 0.068 0.000 1.060 1553 F CA -0.784 57.255 58.000 0.066 0.000 0.940 1553 F CB 2.360 41.370 39.000 0.018 0.000 1.268 1553 F HN 0.414 nan 8.300 nan 0.000 0.475 1554 S N 0.436 116.262 115.700 0.209 0.000 2.567 1554 S HA 0.846 5.721 4.470 0.676 0.000 0.270 1554 S C -1.250 173.385 174.600 0.059 0.000 1.152 1554 S CA -0.976 57.295 58.200 0.118 0.000 0.835 1554 S CB 1.123 64.370 63.200 0.079 0.000 1.115 1554 S HN 1.023 nan 8.310 nan 0.000 0.459 1555 A N 0.344 123.183 122.820 0.032 0.000 2.304 1555 A HA 0.960 5.686 4.320 0.676 0.000 0.271 1555 A C 0.652 178.219 177.584 -0.029 0.000 1.091 1555 A CA -0.087 51.946 52.037 -0.008 0.000 0.812 1555 A CB 0.228 19.223 19.000 -0.010 0.000 1.056 1555 A HN 2.076 nan 8.150 nan 0.000 0.489 1556 G N -1.497 107.269 108.800 -0.057 0.000 2.576 1556 G HA2 0.540 4.906 3.960 0.676 0.000 0.290 1556 G HA3 0.540 4.906 3.960 0.676 0.000 0.290 1556 G C -1.768 173.089 174.900 -0.072 0.000 1.442 1556 G CA -0.375 44.689 45.100 -0.060 0.000 0.792 1556 G HN 1.031 nan 8.290 nan 0.000 0.491 1557 V N 0.450 120.326 119.914 -0.063 0.000 2.495 1557 V HA 0.445 4.971 4.120 0.676 0.000 0.298 1557 V C 0.319 176.374 176.094 -0.066 0.000 1.031 1557 V CA -0.774 61.488 62.300 -0.063 0.000 0.871 1557 V CB 1.663 33.455 31.823 -0.051 0.000 0.988 1557 V HN 0.642 nan 8.190 nan 0.000 0.432 1558 V N 6.108 125.985 119.914 -0.061 0.000 2.446 1558 V HA 0.171 4.696 4.120 0.676 0.000 0.276 1558 V C 1.056 177.101 176.094 -0.082 0.000 1.030 1558 V CA 0.084 62.359 62.300 -0.042 0.000 1.033 1558 V CB 0.643 32.480 31.823 0.023 0.000 0.993 1558 V HN 0.837 nan 8.190 nan 0.000 0.477 1559 K N 3.164 123.497 120.400 -0.112 0.000 2.380 1559 K HA 0.344 5.069 4.320 0.676 0.000 0.198 1559 K C 0.603 177.105 176.600 -0.163 0.000 1.070 1559 K CA 0.522 56.731 56.287 -0.129 0.000 1.040 1559 K CB 1.519 33.947 32.500 -0.120 0.000 0.903 1559 K HN 0.789 nan 8.250 nan 0.000 0.549 1560 G N 0.266 108.945 108.800 -0.200 0.000 2.698 1560 G HA2 0.491 4.856 3.960 0.676 0.000 0.293 1560 G HA3 0.491 4.856 3.960 0.676 0.000 0.293 1560 G C -1.714 173.110 174.900 -0.125 0.000 1.437 1560 G CA -0.530 44.471 45.100 -0.164 0.000 0.852 1560 G HN 0.006 nan 8.290 nan 0.000 0.499 1561 H N 0.053 119.209 119.070 0.144 0.000 2.637 1561 H HA 0.690 5.651 4.556 0.674 0.000 0.363 1561 H C -0.512 174.925 175.328 0.182 0.000 1.131 1561 H CA -0.538 55.568 56.048 0.097 0.000 1.183 1561 H CB 2.656 32.410 29.762 -0.013 0.000 1.637 1561 H HN 0.637 nan 8.280 nan 0.000 0.531 1562 R N 1.945 122.633 120.500 0.314 0.000 2.564 1562 R HA 0.274 5.019 4.340 0.676 0.000 0.284 1562 R C -1.233 175.150 176.300 0.138 0.000 1.031 1562 R CA -0.873 55.339 56.100 0.187 0.000 0.904 1562 R CB 1.352 31.683 30.300 0.053 0.000 1.199 1562 R HN 0.359 nan 8.270 nan 0.000 0.443 1563 K N 2.716 123.162 120.400 0.077 0.000 2.185 1563 K HA 0.309 5.034 4.320 0.676 0.000 0.269 1563 K C -0.923 175.720 176.600 0.073 0.000 0.987 1563 K CA -0.423 55.902 56.287 0.063 0.000 0.865 1563 K CB 1.769 34.279 32.500 0.017 0.000 1.090 1563 K HN 0.659 nan 8.250 nan 0.000 0.450 1564 E N 0.403 120.684 120.200 0.135 0.000 2.278 1564 E HA 0.179 4.935 4.350 0.676 0.000 0.272 1564 E C -0.935 175.724 176.600 0.098 0.000 0.890 1564 E CA -0.290 56.166 56.400 0.094 0.000 0.770 1564 E CB 0.955 30.687 29.700 0.054 0.000 1.212 1564 E HN 0.538 nan 8.360 nan 0.000 0.415 1565 S N 2.685 118.410 115.700 0.041 0.000 3.549 1565 S HA -0.257 4.618 4.470 0.676 0.000 0.366 1565 S C 0.998 175.611 174.600 0.023 0.000 1.012 1565 S CA 1.121 59.339 58.200 0.029 0.000 1.141 1565 S CB -1.562 61.660 63.200 0.036 0.000 0.910 1565 S HN 1.200 nan 8.310 nan 0.000 0.471 1566 G N -0.611 108.197 108.800 0.013 0.000 2.205 1566 G HA2 -0.297 4.068 3.960 0.676 0.000 0.261 1566 G HA3 -0.297 4.068 3.960 0.676 0.000 0.261 1566 G C -0.242 174.640 174.900 -0.030 0.000 0.980 1566 G CA 0.605 45.702 45.100 -0.006 0.000 0.632 1566 G HN 0.658 nan 8.290 nan 0.000 0.533 1567 E N -0.539 119.640 120.200 -0.035 0.000 2.242 1567 E HA 0.661 5.417 4.350 0.676 0.000 0.275 1567 E C -0.219 176.227 176.600 -0.256 0.000 1.002 1567 E CA -0.927 55.382 56.400 -0.151 0.000 0.841 1567 E CB 1.708 31.290 29.700 -0.197 0.000 1.109 1567 E HN 0.203 nan 8.360 nan 0.000 0.394 1568 L N 3.419 124.440 121.223 -0.337 0.000 2.292 1568 L HA 0.341 5.086 4.340 0.676 0.000 0.284 1568 L C -1.645 174.902 176.870 -0.537 0.000 1.065 1568 L CA 0.007 54.644 54.840 -0.337 0.000 0.806 1568 L CB 0.134 42.038 42.059 -0.260 0.000 1.175 1568 L HN 0.439 nan 8.230 nan 0.000 0.431 1569 Y N 3.964 124.255 120.300 -0.014 0.000 2.425 1569 Y HA 0.498 5.453 4.550 0.675 0.000 0.344 1569 Y C -1.014 175.036 175.900 0.249 0.000 0.969 1569 Y CA -0.513 57.684 58.100 0.161 0.000 1.052 1569 Y CB 1.446 39.987 38.460 0.135 0.000 1.215 1569 Y HN 0.417 nan 8.280 nan 0.000 0.451 1570 Y N 0.615 121.260 120.300 0.575 0.000 2.342 1570 Y HA 0.428 5.390 4.550 0.687 0.000 0.334 1570 Y C 0.344 176.395 175.900 0.252 0.000 1.067 1570 Y CA -0.639 57.711 58.100 0.418 0.000 1.128 1570 Y CB 2.047 40.666 38.460 0.265 0.000 1.200 1570 Y HN 0.489 nan 8.280 nan 0.000 0.464 1571 S N 4.537 120.201 115.700 -0.061 0.000 2.422 1571 S HA 0.558 5.433 4.470 0.676 0.000 0.298 1571 S C -0.969 173.505 174.600 -0.210 0.000 1.118 1571 S CA -0.580 57.233 58.200 -0.645 0.000 1.083 1571 S CB -0.327 62.148 63.200 -1.208 0.000 0.971 1571 S HN 0.431 nan 8.310 nan 0.000 0.478 1572 I N 4.201 124.722 120.570 -0.082 0.000 2.378 1572 I HA 0.424 5.000 4.170 0.676 0.000 0.291 1572 I C 0.289 176.384 176.117 -0.037 0.000 0.992 1572 I CA -0.743 60.548 61.300 -0.015 0.000 1.154 1572 I CB 1.566 39.588 38.000 0.036 0.000 1.315 1572 I HN 0.732 nan 8.210 nan 0.000 0.448 1573 E N 6.444 126.610 120.200 -0.057 0.000 2.175 1573 E HA 0.372 5.128 4.350 0.676 0.000 0.278 1573 E C -0.948 175.635 176.600 -0.028 0.000 0.969 1573 E CA -0.602 55.768 56.400 -0.050 0.000 0.796 1573 E CB 1.470 31.133 29.700 -0.062 0.000 1.104 1573 E HN 0.467 nan 8.360 nan 0.000 0.395 1574 K N 3.966 124.357 120.400 -0.015 0.000 2.507 1574 K HA 0.113 4.839 4.320 0.676 0.000 0.251 1574 K C -0.890 175.705 176.600 -0.009 0.000 0.943 1574 K CA -0.393 55.890 56.287 -0.007 0.000 0.794 1574 K CB 1.087 33.594 32.500 0.012 0.000 1.188 1574 K HN 0.666 nan 8.250 nan 0.000 0.428 1575 E N 2.117 122.311 120.200 -0.011 0.000 2.238 1575 E HA -0.286 4.469 4.350 0.676 0.000 0.219 1575 E C 0.436 177.027 176.600 -0.015 0.000 1.275 1575 E CA 0.885 57.278 56.400 -0.011 0.000 0.714 1575 E CB -1.331 28.364 29.700 -0.008 0.000 1.154 1575 E HN 1.154 nan 8.360 nan 0.000 0.363 1576 G N -0.402 108.386 108.800 -0.020 0.000 2.184 1576 G HA2 -0.337 4.029 3.960 0.676 0.000 0.264 1576 G HA3 -0.337 4.029 3.960 0.676 0.000 0.264 1576 G C 0.114 174.998 174.900 -0.027 0.000 0.975 1576 G CA 0.605 45.691 45.100 -0.023 0.000 0.642 1576 G HN 0.281 nan 8.290 nan 0.000 0.536 1577 Q N 0.205 119.989 119.800 -0.027 0.000 2.293 1577 Q HA 0.501 5.246 4.340 0.676 0.000 0.261 1577 Q C 0.348 176.320 176.000 -0.048 0.000 0.960 1577 Q CA -0.459 55.325 55.803 -0.032 0.000 0.882 1577 Q CB 1.347 30.073 28.738 -0.022 0.000 1.275 1577 Q HN 0.547 nan 8.270 nan 0.000 0.445 1578 R N 1.553 122.007 120.500 -0.077 0.000 2.474 1578 R HA 0.543 5.289 4.340 0.676 0.000 0.295 1578 R C -0.213 175.988 176.300 -0.166 0.000 0.980 1578 R CA -0.525 55.491 56.100 -0.139 0.000 0.934 1578 R CB 1.620 31.795 30.300 -0.208 0.000 1.101 1578 R HN 0.347 nan 8.270 nan 0.000 0.469 1579 K N 2.019 122.306 120.400 -0.189 0.000 2.469 1579 K HA 0.297 5.023 4.320 0.676 0.000 0.254 1579 K C -1.469 174.957 176.600 -0.290 0.000 0.939 1579 K CA -0.692 55.474 56.287 -0.201 0.000 0.812 1579 K CB 1.442 33.870 32.500 -0.121 0.000 1.301 1579 K HN 0.385 nan 8.250 nan 0.000 0.433 1580 W N 2.466 123.686 121.300 -0.133 0.000 2.316 1580 W HA 0.357 5.423 4.660 0.677 0.000 0.321 1580 W C -0.587 175.808 176.519 -0.207 0.000 1.203 1580 W CA 0.002 57.321 57.345 -0.045 0.000 1.214 1580 W CB 0.634 30.071 29.460 -0.040 0.000 1.169 1580 W HN 0.379 nan 8.180 nan 0.000 0.561 1581 Y N 1.459 122.028 120.300 0.450 0.000 2.477 1581 Y HA 0.332 5.295 4.550 0.687 0.000 0.347 1581 Y C 0.228 176.392 175.900 0.440 0.000 0.981 1581 Y CA -1.644 56.669 58.100 0.355 0.000 1.033 1581 Y CB 1.605 40.197 38.460 0.219 0.000 1.245 1581 Y HN 0.208 nan 8.280 nan 0.000 0.455 1582 K N 1.316 121.997 120.400 0.467 0.000 2.276 1582 K HA 0.114 4.839 4.320 0.676 0.000 0.259 1582 K C 1.320 178.081 176.600 0.268 0.000 1.001 1582 K CA -0.247 56.205 56.287 0.274 0.000 0.927 1582 K CB 0.567 33.176 32.500 0.182 0.000 0.969 1582 K HN 0.676 nan 8.250 nan 0.000 0.490 1583 R N 2.036 122.626 120.500 0.149 0.000 2.103 1583 R HA -0.211 4.534 4.340 0.676 0.000 0.242 1583 R C 1.950 178.353 176.300 0.172 0.000 1.142 1583 R CA 2.252 58.486 56.100 0.225 0.000 0.960 1583 R CB -0.177 30.191 30.300 0.112 0.000 0.858 1583 R HN 0.779 nan 8.270 nan 0.000 0.439 1584 M N -1.593 118.081 119.600 0.124 0.000 2.557 1584 M HA 0.092 4.978 4.480 0.676 0.000 0.259 1584 M C 1.342 177.705 176.300 0.104 0.000 1.086 1584 M CA 1.758 57.123 55.300 0.109 0.000 1.096 1584 M CB 0.184 32.835 32.600 0.085 0.000 1.424 1584 M HN 0.069 nan 8.290 nan 0.000 0.488 1585 A N 0.844 123.740 122.820 0.127 0.000 2.379 1585 A HA 0.509 5.235 4.320 0.676 0.000 0.236 1585 A C 0.212 177.787 177.584 -0.015 0.000 1.272 1585 A CA -0.270 51.831 52.037 0.107 0.000 0.886 1585 A CB 0.158 19.302 19.000 0.240 0.000 0.962 1585 A HN 0.304 nan 8.150 nan 0.000 0.504 1586 V N 2.052 121.939 119.914 -0.044 0.000 2.482 1586 V HA 0.511 5.036 4.120 0.676 0.000 0.295 1586 V C -0.271 175.733 176.094 -0.149 0.000 1.026 1586 V CA -0.495 61.690 62.300 -0.191 0.000 0.856 1586 V CB 1.284 32.862 31.823 -0.409 0.000 1.001 1586 V HN 0.480 nan 8.190 nan 0.000 0.424 1587 I N 2.520 123.007 120.570 -0.139 0.000 3.322 1587 I HA 0.761 5.337 4.170 0.676 0.000 0.313 1587 I C -1.537 174.521 176.117 -0.097 0.000 1.129 1587 I CA -1.294 59.919 61.300 -0.145 0.000 0.963 1587 I CB 2.639 40.489 38.000 -0.250 0.000 1.273 1587 I HN 0.370 nan 8.210 nan 0.000 0.473 1588 L N 2.179 123.364 121.223 -0.063 0.000 2.362 1588 L HA 0.461 5.206 4.340 0.676 0.000 0.275 1588 L C 0.418 177.218 176.870 -0.116 0.000 0.998 1588 L CA -0.680 54.108 54.840 -0.086 0.000 0.820 1588 L CB 1.967 43.923 42.059 -0.172 0.000 1.270 1588 L HN 0.893 nan 8.230 nan 0.000 0.415 1589 S N 1.696 117.191 115.700 -0.341 0.000 2.606 1589 S HA 0.101 4.977 4.470 0.676 0.000 0.257 1589 S C 0.966 175.337 174.600 -0.382 0.000 1.327 1589 S CA -0.470 57.207 58.200 -0.872 0.000 0.984 1589 S CB 0.809 63.637 63.200 -0.620 0.000 0.941 1589 S HN 0.584 nan 8.310 nan 0.000 0.576 1590 L N 0.882 121.885 121.223 -0.367 0.000 2.012 1590 L HA -0.067 4.678 4.340 0.676 0.000 0.210 1590 L C 2.668 179.531 176.870 -0.011 0.000 1.073 1590 L CA 2.443 57.261 54.840 -0.037 0.000 0.748 1590 L CB -1.318 40.701 42.059 -0.066 0.000 0.891 1590 L HN 1.005 nan 8.230 nan 0.000 0.431 1591 E N -1.194 118.948 120.200 -0.096 0.000 2.077 1591 E HA -0.280 4.475 4.350 0.676 0.000 0.193 1591 E C 2.086 178.622 176.600 -0.107 0.000 0.989 1591 E CA 1.531 57.883 56.400 -0.080 0.000 0.800 1591 E CB -0.069 29.582 29.700 -0.081 0.000 0.746 1591 E HN 0.697 nan 8.360 nan 0.000 0.452 1592 Q N -0.521 119.189 119.800 -0.150 0.000 2.046 1592 Q HA -0.072 4.674 4.340 0.676 0.000 0.200 1592 Q C 2.273 178.106 176.000 -0.278 0.000 0.975 1592 Q CA 1.253 56.948 55.803 -0.180 0.000 0.836 1592 Q CB -0.219 28.413 28.738 -0.176 0.000 0.896 1592 Q HN 0.372 nan 8.270 nan 0.000 0.428 1593 G N 1.149 109.687 108.800 -0.438 0.000 2.418 1593 G HA2 -0.277 4.089 3.960 0.676 0.000 0.217 1593 G HA3 -0.277 4.089 3.960 0.676 0.000 0.217 1593 G C 1.288 175.829 174.900 -0.599 0.000 1.158 1593 G CA 0.805 45.307 45.100 -0.996 0.000 0.771 1593 G HN 0.208 nan 8.290 nan 0.000 0.545 1594 N N 0.478 119.040 118.700 -0.230 0.000 2.205 1594 N HA -0.051 5.095 4.740 0.676 0.000 0.186 1594 N C 2.272 177.739 175.510 -0.071 0.000 1.015 1594 N CA 0.484 53.500 53.050 -0.057 0.000 0.862 1594 N CB -0.278 38.219 38.487 0.017 0.000 0.986 1594 N HN 0.313 nan 8.380 nan 0.000 0.429 1595 R N 0.158 120.599 120.500 -0.099 0.000 2.120 1595 R HA -0.001 4.744 4.340 0.676 0.000 0.234 1595 R C 1.629 177.905 176.300 -0.040 0.000 1.123 1595 R CA 0.749 56.810 56.100 -0.065 0.000 0.975 1595 R CB -0.214 30.044 30.300 -0.071 0.000 0.866 1595 R HN 0.285 nan 8.270 nan 0.000 0.446 1596 L N -0.367 120.811 121.223 -0.074 0.000 2.558 1596 L HA 0.060 4.806 4.340 0.676 0.000 0.225 1596 L C 2.197 179.112 176.870 0.075 0.000 1.128 1596 L CA 0.224 55.081 54.840 0.027 0.000 0.868 1596 L CB -0.142 41.872 42.059 -0.075 0.000 1.006 1596 L HN 0.066 nan 8.230 nan 0.000 0.454 1597 R N 0.298 120.801 120.500 0.006 0.000 2.081 1597 R HA -0.201 4.545 4.340 0.676 0.000 0.235 1597 R C 2.134 178.451 176.300 0.028 0.000 1.131 1597 R CA 1.399 57.518 56.100 0.031 0.000 0.960 1597 R CB -0.076 30.248 30.300 0.040 0.000 0.856 1597 R HN 0.148 nan 8.270 nan 0.000 0.436 1598 E N 0.763 120.969 120.200 0.009 0.000 2.110 1598 E HA -0.208 4.548 4.350 0.676 0.000 0.193 1598 E C 1.847 178.409 176.600 -0.064 0.000 0.988 1598 E CA 1.478 57.868 56.400 -0.017 0.000 0.804 1598 E CB 0.076 29.765 29.700 -0.018 0.000 0.745 1598 E HN 0.211 nan 8.360 nan 0.000 0.458 1599 Q N -1.774 117.964 119.800 -0.103 0.000 2.137 1599 Q HA -0.040 4.706 4.340 0.676 0.000 0.198 1599 Q C 0.818 176.543 176.000 -0.458 0.000 0.960 1599 Q CA 1.262 56.870 55.803 -0.324 0.000 0.847 1599 Q CB 0.106 28.572 28.738 -0.454 0.000 0.915 1599 Q HN 0.397 nan 8.270 nan 0.000 0.448 1600 Y N -1.918 118.356 120.300 -0.045 0.000 2.500 1600 Y HA 0.379 5.336 4.550 0.678 0.000 0.246 1600 Y C 0.764 176.626 175.900 -0.063 0.000 1.146 1600 Y CA -0.294 57.772 58.100 -0.057 0.000 1.230 1600 Y CB 0.725 39.147 38.460 -0.063 0.000 1.214 1600 Y HN -0.004 nan 8.280 nan 0.000 0.526 1601 G N 0.198 109.033 108.800 0.059 0.000 2.539 1601 G HA2 0.353 4.719 3.960 0.676 0.000 0.258 1601 G HA3 0.353 4.719 3.960 0.676 0.000 0.258 1601 G C -0.093 174.802 174.900 -0.008 0.000 1.202 1601 G CA -0.309 44.814 45.100 0.039 0.000 0.851 1601 G HN 0.170 nan 8.290 nan 0.000 0.556 1602 L N 1.927 123.136 121.223 -0.023 0.000 2.783 1602 L HA 0.282 5.028 4.340 0.676 0.000 0.236 1602 L C 1.676 178.585 176.870 0.065 0.000 1.225 1602 L CA 0.101 54.912 54.840 -0.048 0.000 1.026 1602 L CB -0.090 41.858 42.059 -0.185 0.000 1.314 1602 L HN 0.605 nan 8.230 nan 0.000 0.489 1603 G N 0.000 108.841 108.800 0.068 0.000 5.446 1603 G HA2 0.000 4.366 3.960 0.676 0.000 0.244 1603 G HA3 0.000 4.366 3.960 0.676 0.000 0.244 1603 G CA 0.000 45.152 45.100 0.086 0.000 0.502 1603 G HN 0.000 nan 8.290 nan 0.000 0.925