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 1xni_1_G DATA FIRST_RESID 1485 DATA SEQUENCE SFVGLRVVAK WSSNGYFYSG KITRDVGAGK YKLLFDDGYE CDVLGKDILL DATA SEQUENCE CDPIPLDTEV TALSEDEYFS AGVVKGHRKE SGELYYSIEK EGQRKWYKRM DATA SEQUENCE AVILSLEQGN RLREQYGL 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 1485 S HA 0.000 nan 4.470 nan 0.000 0.327 1485 S C 0.000 174.347 174.600 -0.421 0.000 1.055 1485 S CA 0.000 57.938 58.200 -0.436 0.000 1.107 1485 S CB 0.000 62.972 63.200 -0.380 0.000 0.593 1486 F N 0.532 120.503 119.950 0.034 0.000 2.377 1486 F HA 0.651 5.179 4.527 0.001 0.000 0.335 1486 F C 1.051 176.876 175.800 0.041 0.000 1.099 1486 F CA -1.389 56.653 58.000 0.069 0.000 1.072 1486 F CB 0.286 39.321 39.000 0.058 0.000 1.417 1486 F HN 0.143 nan 8.300 nan 0.000 0.495 1487 V N 1.130 121.225 119.914 0.301 0.000 2.720 1487 V HA 0.241 4.362 4.120 0.001 0.000 0.307 1487 V C 0.980 177.134 176.094 0.101 0.000 1.071 1487 V CA 1.430 63.826 62.300 0.161 0.000 1.199 1487 V CB -0.094 31.806 31.823 0.130 0.000 0.900 1487 V HN 1.042 nan 8.190 nan 0.000 0.494 1488 G N 3.507 112.339 108.800 0.054 0.000 2.217 1488 G HA2 -0.198 3.762 3.960 0.001 0.000 0.246 1488 G HA3 -0.198 3.762 3.960 0.001 0.000 0.246 1488 G C -0.187 174.723 174.900 0.016 0.000 0.990 1488 G CA -0.126 44.991 45.100 0.028 0.000 0.627 1488 G HN 0.551 nan 8.290 nan 0.000 0.522 1489 L N 1.188 122.422 121.223 0.018 0.000 2.410 1489 L HA 0.617 4.957 4.340 0.001 0.000 0.273 1489 L C 1.113 177.969 176.870 -0.023 0.000 1.152 1489 L CA -0.328 54.513 54.840 0.002 0.000 0.855 1489 L CB 0.758 42.818 42.059 0.001 0.000 1.129 1489 L HN 0.267 nan 8.230 nan 0.000 0.463 1490 R N 1.802 122.293 120.500 -0.015 0.000 2.590 1490 R HA 0.542 4.882 4.340 0.001 0.000 0.274 1490 R C -0.699 175.590 176.300 -0.018 0.000 1.061 1490 R CA 0.056 56.147 56.100 -0.016 0.000 1.081 1490 R CB 0.566 30.866 30.300 -0.002 0.000 0.984 1490 R HN 0.530 nan 8.270 nan 0.000 0.448 1491 V N -0.406 119.497 119.914 -0.018 0.000 3.226 1491 V HA 0.708 4.829 4.120 0.001 0.000 0.304 1491 V C -1.276 174.854 176.094 0.060 0.000 1.336 1491 V CA -0.972 61.328 62.300 -0.000 0.000 1.066 1491 V CB 2.439 34.242 31.823 -0.034 0.000 1.087 1491 V HN 0.298 nan 8.190 nan 0.000 0.451 1492 V N 1.111 121.090 119.914 0.109 0.000 2.409 1492 V HA 0.935 5.056 4.120 0.001 0.000 0.290 1492 V C 0.219 176.535 176.094 0.370 0.000 1.017 1492 V CA 0.366 62.797 62.300 0.218 0.000 0.841 1492 V CB 0.796 32.691 31.823 0.121 0.000 1.003 1492 V HN 1.574 nan 8.190 nan 0.000 0.426 1493 A N 4.801 127.924 122.820 0.504 0.000 2.498 1493 A HA 0.955 5.275 4.320 0.001 0.000 0.298 1493 A C -0.790 177.039 177.584 0.407 0.000 1.075 1493 A CA -0.976 51.369 52.037 0.513 0.000 0.714 1493 A CB 2.006 21.245 19.000 0.398 0.000 1.299 1493 A HN 0.900 nan 8.150 nan 0.000 0.407 1494 K N 0.905 121.226 120.400 -0.132 0.000 2.213 1494 K HA 0.470 4.791 4.320 0.001 0.000 0.270 1494 K C 0.033 176.578 176.600 -0.091 0.000 1.002 1494 K CA -0.428 55.613 56.287 -0.411 0.000 0.868 1494 K CB 0.857 32.694 32.500 -1.105 0.000 1.093 1494 K HN 0.881 nan 8.250 nan 0.000 0.454 1495 W N 1.911 123.215 121.300 0.006 0.000 3.132 1495 W HA 0.225 4.885 4.660 0.001 0.000 0.364 1495 W C -0.914 175.621 176.519 0.026 0.000 1.129 1495 W CA -0.699 56.679 57.345 0.055 0.000 1.815 1495 W CB -0.449 29.051 29.460 0.067 0.000 1.099 1495 W HN 0.532 nan 8.180 nan 0.000 0.605 1496 S N 0.844 116.366 115.700 -0.297 0.000 2.536 1496 S HA 0.462 4.933 4.470 0.001 0.000 0.287 1496 S C -0.033 174.449 174.600 -0.196 0.000 1.101 1496 S CA -0.556 57.526 58.200 -0.197 0.000 0.950 1496 S CB 1.798 64.718 63.200 -0.467 0.000 1.056 1496 S HN 0.174 nan 8.310 nan 0.000 0.481 1497 S N 1.880 117.526 115.700 -0.090 0.000 2.558 1497 S HA 0.135 4.606 4.470 0.001 0.000 0.293 1497 S C 0.596 175.111 174.600 -0.142 0.000 1.292 1497 S CA 0.198 58.343 58.200 -0.092 0.000 1.063 1497 S CB -0.718 62.455 63.200 -0.044 0.000 0.831 1497 S HN 2.122 nan 8.310 nan 0.000 0.499 1498 N N -0.266 118.341 118.700 -0.155 0.000 2.716 1498 N HA -0.126 4.615 4.740 0.001 0.000 0.250 1498 N C -0.076 175.288 175.510 -0.243 0.000 1.033 1498 N CA 1.164 54.107 53.050 -0.178 0.000 0.727 1498 N CB -1.737 36.677 38.487 -0.123 0.000 0.950 1498 N HN 1.049 nan 8.380 nan 0.000 0.541 1499 G N -2.413 106.190 108.800 -0.328 0.000 2.601 1499 G HA2 0.613 4.574 3.960 0.001 0.000 0.317 1499 G HA3 0.613 4.574 3.960 0.001 0.000 0.317 1499 G C -0.680 173.981 174.900 -0.398 0.000 1.246 1499 G CA -0.924 43.961 45.100 -0.360 0.000 1.012 1499 G HN 0.179 nan 8.290 nan 0.000 0.494 1500 Y N -1.247 118.803 120.300 -0.417 0.000 2.282 1500 Y HA 0.499 5.050 4.550 0.001 0.000 0.335 1500 Y C 0.078 175.580 175.900 -0.663 0.000 1.335 1500 Y CA 0.011 57.817 58.100 -0.491 0.000 1.529 1500 Y CB 0.739 38.799 38.460 -0.666 0.000 1.429 1500 Y HN 0.245 nan 8.280 nan 0.000 0.563 1501 F N 0.584 120.351 119.950 -0.305 0.000 2.410 1501 F HA 0.362 4.889 4.527 0.001 0.000 0.349 1501 F C -0.862 174.784 175.800 -0.255 0.000 1.117 1501 F CA -0.840 57.064 58.000 -0.159 0.000 1.104 1501 F CB 0.222 39.191 39.000 -0.052 0.000 1.122 1501 F HN 0.220 nan 8.300 nan 0.000 0.483 1502 Y N 0.407 120.938 120.300 0.384 0.000 2.509 1502 Y HA 0.361 4.911 4.550 0.001 0.000 0.341 1502 Y C 0.366 176.543 175.900 0.463 0.000 1.038 1502 Y CA -1.208 57.125 58.100 0.388 0.000 1.089 1502 Y CB 1.769 40.463 38.460 0.390 0.000 1.241 1502 Y HN 0.480 nan 8.280 nan 0.000 0.468 1503 S N 1.109 117.097 115.700 0.480 0.000 2.537 1503 S HA 0.558 5.029 4.470 0.001 0.000 0.286 1503 S C 0.129 174.909 174.600 0.299 0.000 1.299 1503 S CA 0.451 58.839 58.200 0.313 0.000 1.067 1503 S CB -0.386 62.956 63.200 0.237 0.000 0.864 1503 S HN 0.978 nan 8.310 nan 0.000 0.494 1504 G N 2.974 111.826 108.800 0.087 0.000 2.782 1504 G HA2 0.588 4.548 3.960 0.001 0.000 0.304 1504 G HA3 0.588 4.548 3.960 0.001 0.000 0.304 1504 G C -1.744 173.068 174.900 -0.146 0.000 1.315 1504 G CA -0.842 44.163 45.100 -0.158 0.000 0.791 1504 G HN 0.767 nan 8.290 nan 0.000 0.519 1505 K N 0.106 120.374 120.400 -0.219 0.000 2.535 1505 K HA 0.509 4.830 4.320 0.001 0.000 0.250 1505 K C -0.496 176.018 176.600 -0.143 0.000 0.948 1505 K CA -0.713 55.497 56.287 -0.129 0.000 0.796 1505 K CB 1.391 33.844 32.500 -0.079 0.000 1.216 1505 K HN 0.287 nan 8.250 nan 0.000 0.432 1506 I N 4.269 124.781 120.570 -0.097 0.000 2.581 1506 I HA -0.031 4.140 4.170 0.001 0.000 0.285 1506 I C 1.116 177.227 176.117 -0.009 0.000 1.129 1506 I CA 0.535 61.800 61.300 -0.059 0.000 1.397 1506 I CB 0.835 38.804 38.000 -0.052 0.000 1.399 1506 I HN 0.868 nan 8.210 nan 0.000 0.537 1507 T N 6.560 121.112 114.554 -0.003 0.000 3.044 1507 T HA 0.111 4.461 4.350 0.001 0.000 0.255 1507 T C 0.792 175.518 174.700 0.044 0.000 1.073 1507 T CA 0.590 62.694 62.100 0.006 0.000 1.125 1507 T CB 0.318 69.172 68.868 -0.024 0.000 0.908 1507 T HN 0.633 nan 8.240 nan 0.000 0.480 1508 R N 0.499 121.049 120.500 0.082 0.000 2.687 1508 R HA 0.184 4.525 4.340 0.001 0.000 0.265 1508 R C -2.364 174.012 176.300 0.126 0.000 1.048 1508 R CA -0.577 55.578 56.100 0.090 0.000 0.884 1508 R CB 1.177 31.501 30.300 0.040 0.000 1.258 1508 R HN 0.019 nan 8.270 nan 0.000 0.469 1509 D N 3.034 123.487 120.400 0.088 0.000 2.347 1509 D HA 0.163 4.803 4.640 0.001 0.000 0.235 1509 D C 0.533 176.765 176.300 -0.114 0.000 1.149 1509 D CA -0.061 53.906 54.000 -0.055 0.000 0.850 1509 D CB 1.762 42.557 40.800 -0.008 0.000 1.061 1509 D HN 0.309 nan 8.370 nan 0.000 0.487 1510 V N 3.080 122.890 119.914 -0.174 0.000 3.623 1510 V HA 0.206 4.327 4.120 0.001 0.000 0.271 1510 V C 1.294 177.309 176.094 -0.131 0.000 1.248 1510 V CA 0.681 62.914 62.300 -0.111 0.000 1.156 1510 V CB -0.959 30.821 31.823 -0.071 0.000 0.870 1510 V HN 0.889 nan 8.190 nan 0.000 0.453 1511 G N 0.061 108.734 108.800 -0.211 0.000 2.785 1511 G HA2 0.250 4.211 3.960 0.001 0.000 0.685 1511 G HA3 0.250 4.211 3.960 0.001 0.000 0.685 1511 G C 0.329 175.147 174.900 -0.137 0.000 1.480 1511 G CA -0.566 44.437 45.100 -0.161 0.000 0.915 1511 G HN 1.770 nan 8.290 nan 0.000 0.576 1512 A N -0.553 122.207 122.820 -0.101 0.000 3.009 1512 A HA 0.426 4.746 4.320 0.001 0.000 0.264 1512 A C 2.349 179.896 177.584 -0.061 0.000 1.408 1512 A CA 1.274 53.275 52.037 -0.061 0.000 0.789 1512 A CB -1.574 17.402 19.000 -0.040 0.000 1.040 1512 A HN 3.383 nan 8.150 nan 0.000 0.576 1513 G N -1.800 106.941 108.800 -0.098 0.000 2.168 1513 G HA2 -0.298 3.662 3.960 0.001 0.000 0.257 1513 G HA3 -0.298 3.662 3.960 0.001 0.000 0.257 1513 G C 0.052 174.933 174.900 -0.030 0.000 0.997 1513 G CA 1.387 46.462 45.100 -0.041 0.000 0.708 1513 G HN 1.202 nan 8.290 nan 0.000 0.520 1514 K N -0.795 119.499 120.400 -0.177 0.000 2.259 1514 K HA 0.683 5.003 4.320 0.001 0.000 0.249 1514 K C -1.038 175.385 176.600 -0.295 0.000 0.942 1514 K CA -0.777 55.465 56.287 -0.076 0.000 0.816 1514 K CB 1.495 33.982 32.500 -0.023 0.000 1.155 1514 K HN 0.140 nan 8.250 nan 0.000 0.428 1515 Y N 0.434 120.752 120.300 0.029 0.000 2.512 1515 Y HA 0.312 4.862 4.550 0.001 0.000 0.348 1515 Y C -0.180 175.726 175.900 0.011 0.000 0.990 1515 Y CA -1.025 57.085 58.100 0.017 0.000 1.033 1515 Y CB 1.676 40.141 38.460 0.010 0.000 1.259 1515 Y HN 0.349 nan 8.280 nan 0.000 0.461 1516 K N 3.295 123.777 120.400 0.138 0.000 2.227 1516 K HA 0.610 4.930 4.320 0.001 0.000 0.280 1516 K C -1.450 175.164 176.600 0.024 0.000 1.041 1516 K CA -0.188 56.132 56.287 0.056 0.000 0.905 1516 K CB 0.443 32.951 32.500 0.014 0.000 1.068 1516 K HN 0.695 nan 8.250 nan 0.000 0.470 1517 L N 4.312 125.513 121.223 -0.035 0.000 2.322 1517 L HA 0.521 4.862 4.340 0.001 0.000 0.269 1517 L C -0.878 175.846 176.870 -0.244 0.000 1.012 1517 L CA -1.458 53.266 54.840 -0.193 0.000 0.815 1517 L CB 1.544 43.369 42.059 -0.390 0.000 1.295 1517 L HN 0.553 nan 8.230 nan 0.000 0.438 1518 L N 1.993 123.036 121.223 -0.301 0.000 2.388 1518 L HA 0.499 4.839 4.340 0.001 0.000 0.267 1518 L C -0.870 175.871 176.870 -0.213 0.000 0.995 1518 L CA 0.026 54.759 54.840 -0.178 0.000 0.864 1518 L CB 0.586 42.588 42.059 -0.095 0.000 1.216 1518 L HN 0.174 nan 8.230 nan 0.000 0.430 1519 F N 2.473 122.424 119.950 0.001 0.000 2.459 1519 F HA 0.182 4.710 4.527 0.001 0.000 0.346 1519 F C 1.536 177.368 175.800 0.055 0.000 1.128 1519 F CA 0.022 58.066 58.000 0.074 0.000 1.268 1519 F CB 0.424 39.499 39.000 0.124 0.000 1.161 1519 F HN 0.524 nan 8.300 nan 0.000 0.583 1520 D N 0.507 121.049 120.400 0.237 0.000 2.203 1520 D HA -0.207 4.434 4.640 0.001 0.000 0.199 1520 D C 1.530 177.904 176.300 0.123 0.000 0.997 1520 D CA 1.672 55.760 54.000 0.146 0.000 0.863 1520 D CB -0.407 40.480 40.800 0.147 0.000 0.928 1520 D HN 0.568 nan 8.370 nan 0.000 0.458 1521 D N -1.148 119.341 120.400 0.148 0.000 2.324 1521 D HA 0.091 4.732 4.640 0.001 0.000 0.235 1521 D C 1.534 177.880 176.300 0.075 0.000 1.095 1521 D CA 0.760 54.808 54.000 0.081 0.000 0.871 1521 D CB -0.043 40.776 40.800 0.032 0.000 0.906 1521 D HN 0.272 nan 8.370 nan 0.000 0.522 1522 G N 0.027 108.887 108.800 0.100 0.000 2.299 1522 G HA2 -0.344 3.616 3.960 0.001 0.000 0.237 1522 G HA3 -0.344 3.616 3.960 0.001 0.000 0.237 1522 G C 0.070 175.030 174.900 0.100 0.000 1.027 1522 G CA 0.124 45.269 45.100 0.075 0.000 0.619 1522 G HN 0.450 nan 8.290 nan 0.000 0.513 1523 Y N 2.573 122.847 120.300 -0.042 0.000 2.683 1523 Y HA 0.489 5.040 4.550 0.001 0.000 0.340 1523 Y C 0.419 176.327 175.900 0.014 0.000 1.245 1523 Y CA 0.449 58.473 58.100 -0.126 0.000 1.485 1523 Y CB 0.569 38.792 38.460 -0.395 0.000 1.328 1523 Y HN 0.440 nan 8.280 nan 0.000 0.603 1524 E N 4.382 124.124 120.200 -0.764 0.000 2.308 1524 E HA 0.660 5.011 4.350 0.001 0.000 0.275 1524 E C -1.655 174.502 176.600 -0.739 0.000 0.890 1524 E CA -0.677 55.408 56.400 -0.526 0.000 0.754 1524 E CB 1.091 30.648 29.700 -0.238 0.000 1.207 1524 E HN 0.902 nan 8.360 nan 0.000 0.426 1525 C N 0.876 119.944 119.300 -0.387 0.000 3.216 1525 C HA 0.506 4.966 4.460 0.001 0.000 0.346 1525 C C -1.453 173.526 174.990 -0.017 0.000 1.384 1525 C CA -1.067 57.812 59.018 -0.231 0.000 1.208 1525 C CB 0.587 28.156 27.740 -0.285 0.000 1.483 1525 C HN 0.679 nan 8.230 nan 0.000 0.453 1526 D N 0.861 121.280 120.400 0.032 0.000 2.255 1526 D HA 0.623 5.264 4.640 0.001 0.000 0.249 1526 D C -0.362 176.032 176.300 0.156 0.000 1.078 1526 D CA 0.102 54.153 54.000 0.084 0.000 0.896 1526 D CB 1.765 42.598 40.800 0.056 0.000 1.194 1526 D HN 0.626 nan 8.370 nan 0.000 0.429 1527 V N 2.509 122.541 119.914 0.196 0.000 2.709 1527 V HA 0.148 4.269 4.120 0.001 0.000 0.308 1527 V C -0.059 176.168 176.094 0.222 0.000 1.062 1527 V CA -1.044 61.397 62.300 0.235 0.000 0.901 1527 V CB 2.494 34.501 31.823 0.307 0.000 1.003 1527 V HN 0.400 nan 8.190 nan 0.000 0.425 1528 L N 3.505 124.836 121.223 0.180 0.000 2.499 1528 L HA 0.220 4.560 4.340 0.001 0.000 0.273 1528 L C 1.661 178.652 176.870 0.201 0.000 1.195 1528 L CA 1.286 56.224 54.840 0.165 0.000 0.882 1528 L CB 0.880 43.009 42.059 0.116 0.000 1.133 1528 L HN 0.926 nan 8.230 nan 0.000 0.483 1529 G N 5.220 114.176 108.800 0.261 0.000 2.503 1529 G HA2 -0.318 3.642 3.960 0.001 0.000 0.221 1529 G HA3 -0.318 3.642 3.960 0.001 0.000 0.221 1529 G C 1.326 176.312 174.900 0.144 0.000 1.131 1529 G CA 1.061 46.308 45.100 0.245 0.000 0.756 1529 G HN 0.861 nan 8.290 nan 0.000 0.572 1530 K N -0.234 120.246 120.400 0.133 0.000 2.442 1530 K HA -0.018 4.303 4.320 0.001 0.000 0.198 1530 K C 0.480 177.169 176.600 0.148 0.000 1.044 1530 K CA 1.371 57.728 56.287 0.116 0.000 0.948 1530 K CB 0.158 32.714 32.500 0.093 0.000 0.762 1530 K HN 0.087 nan 8.250 nan 0.000 0.472 1531 D N 0.964 121.458 120.400 0.158 0.000 2.559 1531 D HA 0.251 4.891 4.640 0.001 0.000 0.234 1531 D C -0.540 175.916 176.300 0.259 0.000 1.226 1531 D CA -0.031 54.080 54.000 0.185 0.000 0.830 1531 D CB 0.343 41.181 40.800 0.063 0.000 1.028 1531 D HN 0.234 nan 8.370 nan 0.000 0.492 1532 I N 1.618 122.323 120.570 0.224 0.000 2.411 1532 I HA 0.215 4.386 4.170 0.001 0.000 0.284 1532 I C -0.279 175.927 176.117 0.148 0.000 1.012 1532 I CA -0.577 60.831 61.300 0.179 0.000 1.119 1532 I CB 1.908 39.925 38.000 0.030 0.000 1.261 1532 I HN -0.349 nan 8.210 nan 0.000 0.448 1533 L N 6.783 128.111 121.223 0.176 0.000 2.278 1533 L HA 0.324 4.664 4.340 0.001 0.000 0.287 1533 L C 0.266 177.168 176.870 0.053 0.000 1.072 1533 L CA -0.283 54.606 54.840 0.082 0.000 0.819 1533 L CB 1.117 43.151 42.059 -0.041 0.000 1.176 1533 L HN 0.534 nan 8.230 nan 0.000 0.435 1534 L N 5.952 127.227 121.223 0.086 0.000 2.423 1534 L HA 0.241 4.581 4.340 0.001 0.000 0.249 1534 L C -0.444 176.492 176.870 0.110 0.000 1.276 1534 L CA -0.306 54.571 54.840 0.062 0.000 1.199 1534 L CB -0.294 41.786 42.059 0.035 0.000 1.407 1534 L HN 0.805 nan 8.230 nan 0.000 0.410 1535 C N -0.194 119.095 119.300 -0.018 0.000 2.608 1535 C HA 0.743 5.204 4.460 0.001 0.000 0.325 1535 C C -0.865 174.083 174.990 -0.071 0.000 1.147 1535 C CA -0.900 58.056 59.018 -0.103 0.000 1.359 1535 C CB 1.490 28.873 27.740 -0.596 0.000 1.912 1535 C HN 0.634 nan 8.230 nan 0.000 0.466 1536 D N 4.113 124.492 120.400 -0.035 0.000 2.616 1536 D HA 0.660 5.300 4.640 0.001 0.000 0.238 1536 D C -2.104 174.154 176.300 -0.070 0.000 1.354 1536 D CA -0.215 53.769 54.000 -0.026 0.000 0.970 1536 D CB 2.006 42.798 40.800 -0.013 0.000 1.369 1536 D HN 0.726 nan 8.370 nan 0.000 0.585 1537 P HA 0.516 nan 4.420 nan 0.000 0.301 1537 P C 0.177 177.503 177.300 0.044 0.000 1.309 1537 P CA -0.708 62.372 63.100 -0.034 0.000 0.782 1537 P CB 1.064 32.625 31.700 -0.233 0.000 1.282 1538 I N 0.860 121.570 120.570 0.233 0.000 2.752 1538 I HA 0.003 4.174 4.170 0.001 0.000 0.289 1538 I C -1.900 174.355 176.117 0.229 0.000 1.197 1538 I CA -1.365 59.989 61.300 0.090 0.000 1.432 1538 I CB -0.391 37.609 38.000 -0.001 0.000 1.359 1538 I HN 0.180 nan 8.210 nan 0.000 0.571 1539 P HA -0.022 nan 4.420 nan 0.000 0.265 1539 P C 0.936 178.338 177.300 0.171 0.000 1.187 1539 P CA 0.027 63.210 63.100 0.139 0.000 0.766 1539 P CB 0.531 32.268 31.700 0.062 0.000 0.820 1540 L N 1.817 123.161 121.223 0.201 0.000 2.054 1540 L HA -0.255 4.086 4.340 0.001 0.000 0.220 1540 L C 1.185 178.060 176.870 0.009 0.000 1.081 1540 L CA 1.788 56.659 54.840 0.052 0.000 0.780 1540 L CB -0.434 41.652 42.059 0.046 0.000 0.893 1540 L HN 0.486 nan 8.230 nan 0.000 0.438 1541 D N -0.755 119.659 120.400 0.023 0.000 2.491 1541 D HA 0.081 4.722 4.640 0.001 0.000 0.228 1541 D C 0.222 176.513 176.300 -0.015 0.000 1.183 1541 D CA 0.118 54.117 54.000 -0.002 0.000 0.827 1541 D CB 0.254 41.056 40.800 0.003 0.000 0.989 1541 D HN 0.241 nan 8.370 nan 0.000 0.494 1542 T N 0.892 115.434 114.554 -0.021 0.000 2.919 1542 T HA 0.037 4.388 4.350 0.001 0.000 0.302 1542 T C 0.442 175.098 174.700 -0.073 0.000 1.031 1542 T CA -0.081 61.989 62.100 -0.051 0.000 1.127 1542 T CB 1.944 70.766 68.868 -0.078 0.000 0.952 1542 T HN 0.076 nan 8.240 nan 0.000 0.540 1543 E N 1.878 122.033 120.200 -0.074 0.000 2.259 1543 E HA 0.474 4.824 4.350 0.001 0.000 0.281 1543 E C -0.413 176.125 176.600 -0.103 0.000 1.027 1543 E CA -0.712 55.641 56.400 -0.078 0.000 0.838 1543 E CB 0.683 30.349 29.700 -0.056 0.000 1.066 1543 E HN 0.504 nan 8.360 nan 0.000 0.401 1544 V N 0.706 120.546 119.914 -0.123 0.000 3.156 1544 V HA 0.632 4.753 4.120 0.001 0.000 0.310 1544 V C -0.612 175.402 176.094 -0.132 0.000 1.234 1544 V CA -0.811 61.400 62.300 -0.149 0.000 1.065 1544 V CB 1.965 33.645 31.823 -0.240 0.000 1.088 1544 V HN 0.597 nan 8.190 nan 0.000 0.451 1545 T N 2.001 116.474 114.554 -0.135 0.000 2.770 1545 T HA 0.790 5.140 4.350 0.001 0.000 0.283 1545 T C -0.143 174.408 174.700 -0.249 0.000 0.988 1545 T CA 0.270 62.294 62.100 -0.126 0.000 0.957 1545 T CB 1.050 69.898 68.868 -0.033 0.000 0.930 1545 T HN 1.345 nan 8.240 nan 0.000 0.443 1546 A N 4.681 127.297 122.820 -0.339 0.000 2.249 1546 A HA 0.678 4.998 4.320 0.001 0.000 0.314 1546 A C 0.072 177.486 177.584 -0.283 0.000 1.290 1546 A CA -0.657 51.039 52.037 -0.568 0.000 0.893 1546 A CB 0.072 18.258 19.000 -1.357 0.000 1.165 1546 A HN 0.872 nan 8.150 nan 0.000 0.530 1547 L N 2.556 123.699 121.223 -0.133 0.000 2.417 1547 L HA 0.526 4.867 4.340 0.001 0.000 0.268 1547 L C 0.710 177.648 176.870 0.114 0.000 1.158 1547 L CA 0.061 54.863 54.840 -0.062 0.000 0.819 1547 L CB 1.156 43.164 42.059 -0.086 0.000 1.112 1547 L HN 0.900 nan 8.230 nan 0.000 0.458 1548 S N -0.122 115.573 115.700 -0.007 0.000 2.588 1548 S HA 0.249 4.720 4.470 0.001 0.000 0.269 1548 S C -0.969 173.563 174.600 -0.114 0.000 1.157 1548 S CA -1.142 57.064 58.200 0.011 0.000 0.824 1548 S CB 1.449 64.698 63.200 0.082 0.000 1.126 1548 S HN 0.605 nan 8.310 nan 0.000 0.464 1549 E N 0.869 121.018 120.200 -0.085 0.000 2.585 1549 E HA 0.042 4.392 4.350 0.001 0.000 0.252 1549 E C -0.509 176.009 176.600 -0.136 0.000 0.981 1549 E CA 0.777 57.112 56.400 -0.109 0.000 0.943 1549 E CB -0.228 29.442 29.700 -0.050 0.000 0.923 1549 E HN 0.533 nan 8.360 nan 0.000 0.486 1550 D N 3.196 123.462 120.400 -0.223 0.000 2.870 1550 D HA -0.171 4.469 4.640 0.001 0.000 0.228 1550 D C -0.968 175.208 176.300 -0.206 0.000 1.147 1550 D CA 1.000 54.905 54.000 -0.160 0.000 0.757 1550 D CB -0.482 40.329 40.800 0.018 0.000 1.091 1550 D HN 0.500 nan 8.370 nan 0.000 0.429 1551 E N -0.338 119.576 120.200 -0.477 0.000 2.279 1551 E HA 0.216 4.566 4.350 0.001 0.000 0.252 1551 E C 0.086 176.398 176.600 -0.481 0.000 0.894 1551 E CA -0.467 55.773 56.400 -0.266 0.000 0.785 1551 E CB 0.856 30.488 29.700 -0.112 0.000 1.237 1551 E HN 0.188 nan 8.360 nan 0.000 0.418 1552 Y N 0.260 120.441 120.300 -0.198 0.000 2.444 1552 Y HA 0.220 4.771 4.550 0.001 0.000 0.249 1552 Y C 1.105 176.582 175.900 -0.705 0.000 1.134 1552 Y CA -0.018 57.769 58.100 -0.521 0.000 1.261 1552 Y CB 0.446 38.453 38.460 -0.755 0.000 1.143 1552 Y HN 0.348 nan 8.280 nan 0.000 0.523 1553 F N -1.140 118.897 119.950 0.146 0.000 2.817 1553 F HA 0.192 4.720 4.527 0.001 0.000 0.333 1553 F C 0.842 176.672 175.800 0.050 0.000 1.085 1553 F CA -0.908 57.163 58.000 0.119 0.000 1.170 1553 F CB -0.054 39.025 39.000 0.133 0.000 1.066 1553 F HN -0.257 nan 8.300 nan 0.000 0.564 1554 S N 1.767 117.552 115.700 0.141 0.000 2.555 1554 S HA 0.504 4.974 4.470 0.001 0.000 0.293 1554 S C 0.257 174.861 174.600 0.007 0.000 1.248 1554 S CA -0.356 57.886 58.200 0.071 0.000 1.096 1554 S CB 0.578 63.803 63.200 0.042 0.000 0.881 1554 S HN 0.261 nan 8.310 nan 0.000 0.498 1555 A N 3.501 126.330 122.820 0.015 0.000 2.242 1555 A HA 0.971 5.292 4.320 0.001 0.000 0.304 1555 A C 0.712 178.259 177.584 -0.062 0.000 1.100 1555 A CA -0.245 51.776 52.037 -0.026 0.000 0.860 1555 A CB 0.713 19.714 19.000 0.002 0.000 1.168 1555 A HN 1.795 nan 8.150 nan 0.000 0.503 1556 G N -2.215 106.533 108.800 -0.087 0.000 2.356 1556 G HA2 0.527 4.487 3.960 0.001 0.000 0.294 1556 G HA3 0.527 4.487 3.960 0.001 0.000 0.294 1556 G C -1.837 173.004 174.900 -0.099 0.000 1.423 1556 G CA -0.264 44.781 45.100 -0.092 0.000 0.806 1556 G HN 1.115 nan 8.290 nan 0.000 0.527 1557 V N 0.406 120.269 119.914 -0.085 0.000 2.459 1557 V HA 0.498 4.619 4.120 0.001 0.000 0.295 1557 V C 0.548 176.593 176.094 -0.082 0.000 1.029 1557 V CA -0.789 61.464 62.300 -0.078 0.000 0.874 1557 V CB 1.580 33.369 31.823 -0.057 0.000 0.985 1557 V HN 0.695 nan 8.190 nan 0.000 0.438 1558 V N 4.949 124.815 119.914 -0.079 0.000 2.599 1558 V HA 0.124 4.245 4.120 0.001 0.000 0.300 1558 V C 0.849 176.900 176.094 -0.073 0.000 1.034 1558 V CA 0.295 62.563 62.300 -0.054 0.000 1.115 1558 V CB 0.819 32.638 31.823 -0.008 0.000 0.934 1558 V HN 0.910 nan 8.190 nan 0.000 0.485 1559 K N 2.233 122.577 120.400 -0.094 0.000 2.477 1559 K HA 0.430 4.750 4.320 0.001 0.000 0.208 1559 K C 0.253 176.774 176.600 -0.131 0.000 1.117 1559 K CA 0.576 56.800 56.287 -0.106 0.000 1.039 1559 K CB 1.280 33.718 32.500 -0.103 0.000 0.937 1559 K HN 0.921 nan 8.250 nan 0.000 0.570 1560 G N -0.648 108.050 108.800 -0.170 0.000 2.601 1560 G HA2 0.364 4.325 3.960 0.001 0.000 0.291 1560 G HA3 0.364 4.325 3.960 0.001 0.000 0.291 1560 G C -1.970 172.842 174.900 -0.146 0.000 1.456 1560 G CA -0.682 44.335 45.100 -0.140 0.000 0.804 1560 G HN 0.065 nan 8.290 nan 0.000 0.499 1561 H N 0.924 120.107 119.070 0.188 0.000 2.609 1561 H HA 0.582 5.139 4.556 0.001 0.000 0.344 1561 H C -0.420 174.999 175.328 0.150 0.000 1.040 1561 H CA -0.550 55.565 56.048 0.112 0.000 1.216 1561 H CB 2.264 32.032 29.762 0.009 0.000 1.529 1561 H HN 0.281 nan 8.280 nan 0.000 0.519 1562 R N 1.944 122.600 120.500 0.260 0.000 2.575 1562 R HA 0.275 4.615 4.340 0.001 0.000 0.293 1562 R C -0.505 175.824 176.300 0.049 0.000 0.983 1562 R CA -0.789 55.355 56.100 0.073 0.000 0.887 1562 R CB 2.903 33.093 30.300 -0.184 0.000 1.184 1562 R HN 0.532 nan 8.270 nan 0.000 0.445 1563 K N 2.216 122.622 120.400 0.009 0.000 2.404 1563 K HA 0.167 4.487 4.320 0.001 0.000 0.257 1563 K C -0.743 175.852 176.600 -0.007 0.000 1.026 1563 K CA -0.306 56.002 56.287 0.036 0.000 0.951 1563 K CB 0.840 33.347 32.500 0.011 0.000 1.203 1563 K HN 0.254 nan 8.250 nan 0.000 0.446 1564 E N 2.503 122.723 120.200 0.032 0.000 2.035 1564 E HA 0.045 4.396 4.350 0.001 0.000 0.271 1564 E C -0.580 176.042 176.600 0.038 0.000 0.953 1564 E CA -0.081 56.280 56.400 -0.065 0.000 0.777 1564 E CB 1.273 30.778 29.700 -0.326 0.000 1.104 1564 E HN 0.793 nan 8.360 nan 0.000 0.408 1565 S N 1.719 117.418 115.700 -0.002 0.000 3.524 1565 S HA -0.234 4.237 4.470 0.001 0.000 0.377 1565 S C 0.969 175.585 174.600 0.027 0.000 0.949 1565 S CA 0.893 59.099 58.200 0.008 0.000 1.264 1565 S CB -2.144 61.057 63.200 0.001 0.000 0.918 1565 S HN 1.150 nan 8.310 nan 0.000 0.517 1566 G N -0.579 108.236 108.800 0.024 0.000 2.157 1566 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 1566 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 1566 G C -0.326 174.587 174.900 0.021 0.000 0.979 1566 G CA 0.315 45.425 45.100 0.017 0.000 0.650 1566 G HN 0.953 nan 8.290 nan 0.000 0.529 1567 E N -0.296 119.940 120.200 0.060 0.000 2.266 1567 E HA 0.571 4.922 4.350 0.001 0.000 0.268 1567 E C -0.513 176.119 176.600 0.052 0.000 0.879 1567 E CA -0.948 55.469 56.400 0.027 0.000 0.762 1567 E CB 2.418 32.132 29.700 0.023 0.000 1.199 1567 E HN 0.127 nan 8.360 nan 0.000 0.422 1568 L N 3.569 124.739 121.223 -0.089 0.000 2.312 1568 L HA 0.410 4.750 4.340 0.001 0.000 0.281 1568 L C -1.459 175.289 176.870 -0.204 0.000 1.070 1568 L CA -0.352 54.436 54.840 -0.088 0.000 0.805 1568 L CB 0.252 42.210 42.059 -0.168 0.000 1.174 1568 L HN 0.623 nan 8.230 nan 0.000 0.434 1569 Y N 3.222 123.483 120.300 -0.065 0.000 2.462 1569 Y HA 0.420 4.971 4.550 0.001 0.000 0.346 1569 Y C -0.798 175.231 175.900 0.215 0.000 0.976 1569 Y CA -0.606 57.560 58.100 0.109 0.000 1.044 1569 Y CB 1.760 40.241 38.460 0.035 0.000 1.230 1569 Y HN 0.363 nan 8.280 nan 0.000 0.455 1570 Y N 0.268 120.900 120.300 0.553 0.000 2.387 1570 Y HA 0.436 4.986 4.550 0.001 0.000 0.336 1570 Y C 0.280 176.428 175.900 0.414 0.000 1.067 1570 Y CA -0.699 57.659 58.100 0.430 0.000 1.114 1570 Y CB 2.125 40.731 38.460 0.244 0.000 1.208 1570 Y HN 0.468 nan 8.280 nan 0.000 0.458 1571 S N 4.560 120.399 115.700 0.232 0.000 2.404 1571 S HA 0.479 4.949 4.470 0.001 0.000 0.309 1571 S C -0.815 173.714 174.600 -0.118 0.000 1.076 1571 S CA -0.637 57.347 58.200 -0.360 0.000 1.095 1571 S CB -0.522 62.223 63.200 -0.758 0.000 0.972 1571 S HN 0.410 nan 8.310 nan 0.000 0.484 1572 I N 4.310 124.867 120.570 -0.022 0.000 2.336 1572 I HA 0.389 4.559 4.170 0.001 0.000 0.292 1572 I C 0.496 176.577 176.117 -0.061 0.000 0.991 1572 I CA -0.503 60.773 61.300 -0.041 0.000 1.227 1572 I CB 1.352 39.289 38.000 -0.106 0.000 1.366 1572 I HN 0.692 nan 8.210 nan 0.000 0.466 1573 E N 6.646 126.799 120.200 -0.079 0.000 2.175 1573 E HA 0.390 4.741 4.350 0.001 0.000 0.278 1573 E C -0.908 175.663 176.600 -0.048 0.000 0.969 1573 E CA -0.656 55.704 56.400 -0.067 0.000 0.796 1573 E CB 1.431 31.088 29.700 -0.072 0.000 1.104 1573 E HN 0.532 nan 8.360 nan 0.000 0.395 1574 K N 4.097 124.480 120.400 -0.029 0.000 2.601 1574 K HA 0.130 4.451 4.320 0.001 0.000 0.249 1574 K C -1.157 175.436 176.600 -0.011 0.000 0.966 1574 K CA -0.343 55.933 56.287 -0.018 0.000 0.827 1574 K CB 0.894 33.391 32.500 -0.006 0.000 1.178 1574 K HN 0.660 nan 8.250 nan 0.000 0.437 1575 E N 2.541 122.733 120.200 -0.012 0.000 2.340 1575 E HA -0.238 4.112 4.350 0.001 0.000 0.240 1575 E C 0.414 177.007 176.600 -0.012 0.000 1.154 1575 E CA 0.665 57.059 56.400 -0.009 0.000 0.717 1575 E CB -1.567 28.133 29.700 -0.001 0.000 1.250 1575 E HN 1.167 nan 8.360 nan 0.000 0.386 1576 G N -0.144 108.645 108.800 -0.018 0.000 2.168 1576 G HA2 -0.375 3.586 3.960 0.001 0.000 0.263 1576 G HA3 -0.375 3.586 3.960 0.001 0.000 0.263 1576 G C 0.107 174.992 174.900 -0.026 0.000 0.977 1576 G CA 1.022 46.110 45.100 -0.021 0.000 0.659 1576 G HN 0.384 nan 8.290 nan 0.000 0.533 1577 Q N -1.079 118.704 119.800 -0.029 0.000 2.423 1577 Q HA 0.696 5.036 4.340 0.001 0.000 0.278 1577 Q C -0.154 175.813 176.000 -0.054 0.000 1.097 1577 Q CA -0.957 54.824 55.803 -0.037 0.000 0.809 1577 Q CB 1.812 30.537 28.738 -0.022 0.000 1.391 1577 Q HN 0.379 nan 8.270 nan 0.000 0.428 1578 R N 1.022 121.468 120.500 -0.090 0.000 2.637 1578 R HA 0.617 4.957 4.340 0.001 0.000 0.291 1578 R C -0.848 175.343 176.300 -0.181 0.000 0.963 1578 R CA -0.796 55.214 56.100 -0.150 0.000 0.901 1578 R CB 1.955 32.108 30.300 -0.245 0.000 1.160 1578 R HN 0.356 nan 8.270 nan 0.000 0.457 1579 K N 1.164 121.473 120.400 -0.150 0.000 2.444 1579 K HA 0.373 4.694 4.320 0.001 0.000 0.252 1579 K C -1.261 175.234 176.600 -0.174 0.000 0.993 1579 K CA -0.777 55.422 56.287 -0.146 0.000 0.847 1579 K CB 1.944 34.429 32.500 -0.025 0.000 1.340 1579 K HN 0.361 nan 8.250 nan 0.000 0.446 1580 W N 0.999 122.284 121.300 -0.025 0.000 2.417 1580 W HA 0.399 5.059 4.660 0.000 0.000 0.317 1580 W C -0.571 175.893 176.519 -0.092 0.000 1.121 1580 W CA -0.294 57.094 57.345 0.073 0.000 1.208 1580 W CB 0.739 30.240 29.460 0.068 0.000 1.253 1580 W HN 0.383 nan 8.180 nan 0.000 0.533 1581 Y N 2.094 122.690 120.300 0.493 0.000 2.477 1581 Y HA 0.307 4.857 4.550 0.001 0.000 0.347 1581 Y C 0.376 176.455 175.900 0.298 0.000 0.981 1581 Y CA -1.527 56.763 58.100 0.318 0.000 1.033 1581 Y CB 1.551 40.133 38.460 0.204 0.000 1.245 1581 Y HN 0.096 nan 8.280 nan 0.000 0.455 1582 K N 1.942 122.483 120.400 0.234 0.000 2.258 1582 K HA 0.119 4.440 4.320 0.001 0.000 0.264 1582 K C 1.165 177.844 176.600 0.131 0.000 1.007 1582 K CA -0.383 55.860 56.287 -0.074 0.000 0.941 1582 K CB 1.046 33.461 32.500 -0.143 0.000 0.966 1582 K HN 0.803 nan 8.250 nan 0.000 0.480 1583 R N 2.363 122.909 120.500 0.076 0.000 2.140 1583 R HA -0.218 4.122 4.340 0.001 0.000 0.250 1583 R C 1.937 178.372 176.300 0.226 0.000 1.150 1583 R CA 2.212 58.486 56.100 0.290 0.000 0.966 1583 R CB -0.235 30.154 30.300 0.147 0.000 0.869 1583 R HN 0.686 nan 8.270 nan 0.000 0.445 1584 M N -0.325 119.354 119.600 0.131 0.000 2.549 1584 M HA 0.016 4.497 4.480 0.001 0.000 0.260 1584 M C 1.548 177.931 176.300 0.138 0.000 1.076 1584 M CA 1.650 57.032 55.300 0.136 0.000 1.090 1584 M CB 0.108 32.765 32.600 0.095 0.000 1.418 1584 M HN 0.418 nan 8.290 nan 0.000 0.486 1585 A N -0.030 122.875 122.820 0.142 0.000 2.195 1585 A HA 0.215 4.536 4.320 0.001 0.000 0.210 1585 A C 0.661 178.266 177.584 0.035 0.000 1.165 1585 A CA 0.297 52.412 52.037 0.130 0.000 0.806 1585 A CB -0.365 18.784 19.000 0.248 0.000 0.847 1585 A HN 0.397 nan 8.150 nan 0.000 0.482 1586 V N -0.939 118.973 119.914 -0.004 0.000 2.432 1586 V HA 0.722 4.842 4.120 0.001 0.000 0.275 1586 V C -0.430 175.586 176.094 -0.131 0.000 1.043 1586 V CA -0.698 61.492 62.300 -0.184 0.000 0.925 1586 V CB 0.527 32.083 31.823 -0.444 0.000 0.985 1586 V HN 0.216 nan 8.190 nan 0.000 0.466 1587 I N 4.360 124.828 120.570 -0.169 0.000 3.002 1587 I HA 0.549 4.719 4.170 0.001 0.000 0.310 1587 I C -0.745 175.315 176.117 -0.096 0.000 1.087 1587 I CA -0.964 60.241 61.300 -0.158 0.000 1.017 1587 I CB 2.562 40.378 38.000 -0.308 0.000 1.226 1587 I HN 0.484 nan 8.210 nan 0.000 0.443 1588 L N 2.541 123.766 121.223 0.004 0.000 2.349 1588 L HA 0.402 4.742 4.340 0.001 0.000 0.278 1588 L C 0.285 177.308 176.870 0.256 0.000 0.996 1588 L CA -0.543 54.328 54.840 0.052 0.000 0.825 1588 L CB 1.893 43.884 42.059 -0.112 0.000 1.243 1588 L HN 0.725 nan 8.230 nan 0.000 0.412 1589 S N 2.698 118.522 115.700 0.206 0.000 2.606 1589 S HA 0.115 4.585 4.470 0.001 0.000 0.257 1589 S C 1.152 175.775 174.600 0.038 0.000 1.327 1589 S CA -0.652 57.556 58.200 0.014 0.000 0.984 1589 S CB 1.010 64.218 63.200 0.014 0.000 0.941 1589 S HN 0.671 nan 8.310 nan 0.000 0.576 1590 L N 0.503 121.688 121.223 -0.064 0.000 2.012 1590 L HA -0.125 4.215 4.340 0.001 0.000 0.210 1590 L C 2.530 179.440 176.870 0.067 0.000 1.073 1590 L CA 2.583 57.483 54.840 0.099 0.000 0.748 1590 L CB -1.357 40.685 42.059 -0.030 0.000 0.891 1590 L HN 1.082 nan 8.230 nan 0.000 0.431 1591 E N -0.519 119.676 120.200 -0.008 0.000 2.077 1591 E HA -0.277 4.073 4.350 0.001 0.000 0.193 1591 E C 2.083 178.658 176.600 -0.042 0.000 0.989 1591 E CA 1.451 57.839 56.400 -0.020 0.000 0.800 1591 E CB 0.002 29.686 29.700 -0.027 0.000 0.746 1591 E HN 0.642 nan 8.360 nan 0.000 0.452 1592 Q N -0.509 119.261 119.800 -0.050 0.000 2.119 1592 Q HA -0.075 4.265 4.340 0.001 0.000 0.201 1592 Q C 2.227 178.111 176.000 -0.193 0.000 0.972 1592 Q CA 1.081 56.830 55.803 -0.091 0.000 0.847 1592 Q CB -0.130 28.567 28.738 -0.068 0.000 0.903 1592 Q HN 0.381 nan 8.270 nan 0.000 0.433 1593 G N 1.552 110.175 108.800 -0.294 0.000 2.418 1593 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 1593 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 1593 G C 1.276 175.907 174.900 -0.448 0.000 1.158 1593 G CA 0.761 45.398 45.100 -0.771 0.000 0.771 1593 G HN 0.240 nan 8.290 nan 0.000 0.545 1594 N N 0.902 119.494 118.700 -0.180 0.000 2.149 1594 N HA -0.087 4.653 4.740 0.001 0.000 0.188 1594 N C 2.265 177.735 175.510 -0.066 0.000 1.019 1594 N CA 0.753 53.760 53.050 -0.073 0.000 0.857 1594 N CB -0.359 38.122 38.487 -0.011 0.000 0.997 1594 N HN 0.372 nan 8.380 nan 0.000 0.426 1595 R N 0.511 120.967 120.500 -0.074 0.000 2.159 1595 R HA -0.012 4.328 4.340 0.001 0.000 0.237 1595 R C 1.731 178.021 176.300 -0.017 0.000 1.131 1595 R CA 0.770 56.845 56.100 -0.041 0.000 0.982 1595 R CB -0.199 30.074 30.300 -0.044 0.000 0.868 1595 R HN 0.268 nan 8.270 nan 0.000 0.453 1596 L N -0.675 120.521 121.223 -0.046 0.000 2.554 1596 L HA 0.130 4.470 4.340 0.001 0.000 0.225 1596 L C 2.383 179.310 176.870 0.096 0.000 1.104 1596 L CA 0.004 54.880 54.840 0.061 0.000 0.866 1596 L CB -0.144 41.883 42.059 -0.053 0.000 1.047 1596 L HN 0.068 nan 8.230 nan 0.000 0.468 1597 R N 0.895 121.392 120.500 -0.005 0.000 2.103 1597 R HA -0.218 4.123 4.340 0.001 0.000 0.242 1597 R C 1.960 178.279 176.300 0.032 0.000 1.142 1597 R CA 1.808 57.920 56.100 0.019 0.000 0.960 1597 R CB 0.134 30.443 30.300 0.016 0.000 0.858 1597 R HN 0.316 nan 8.270 nan 0.000 0.439 1598 E N 0.103 120.311 120.200 0.013 0.000 2.017 1598 E HA -0.233 4.117 4.350 0.001 0.000 0.193 1598 E C 1.943 178.508 176.600 -0.059 0.000 0.997 1598 E CA 1.409 57.801 56.400 -0.014 0.000 0.804 1598 E CB -0.250 29.439 29.700 -0.019 0.000 0.757 1598 E HN 0.345 nan 8.360 nan 0.000 0.448 1599 Q N -0.661 119.078 119.800 -0.101 0.000 2.020 1599 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 1599 Q C 0.876 176.587 176.000 -0.481 0.000 0.982 1599 Q CA 1.445 57.040 55.803 -0.346 0.000 0.838 1599 Q CB 0.015 28.432 28.738 -0.535 0.000 0.899 1599 Q HN 0.405 nan 8.270 nan 0.000 0.423 1600 Y N -0.682 119.598 120.300 -0.033 0.000 2.571 1600 Y HA 0.291 4.842 4.550 0.001 0.000 0.275 1600 Y C 1.498 177.379 175.900 -0.032 0.000 1.179 1600 Y CA -0.160 57.920 58.100 -0.034 0.000 1.242 1600 Y CB -0.314 38.123 38.460 -0.038 0.000 1.126 1600 Y HN 0.193 nan 8.280 nan 0.000 0.524 1601 G N 1.508 110.343 108.800 0.058 0.000 2.976 1601 G HA2 -0.203 3.757 3.960 0.001 0.000 0.211 1601 G HA3 -0.203 3.757 3.960 0.001 0.000 0.211 1601 G C 0.497 175.422 174.900 0.041 0.000 1.319 1601 G CA 1.611 46.740 45.100 0.048 0.000 0.773 1601 G HN 0.518 nan 8.290 nan 0.000 0.769 1602 L N 0.000 121.230 121.223 0.012 0.000 2.949 1602 L HA 0.000 4.341 4.340 0.001 0.000 0.249 1602 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 1602 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 1602 L HN 0.000 nan 8.230 nan 0.000 0.502