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 1p2c_1_F DATA FIRST_RESID 1501 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1501 K C 0.000 176.596 176.600 -0.006 0.000 0.988 1501 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 1501 K CB 0.000 32.393 32.500 -0.179 0.000 1.064 1502 V N 5.220 125.118 119.914 -0.027 0.000 2.293 1502 V HA 0.386 4.506 4.120 0.000 0.000 0.275 1502 V C -0.303 175.816 176.094 0.043 0.000 1.021 1502 V CA -0.577 61.769 62.300 0.077 0.000 0.815 1502 V CB 0.143 32.011 31.823 0.076 0.000 1.025 1502 V HN 0.587 nan 8.190 nan 0.000 0.448 1503 F N 2.647 122.613 119.950 0.028 0.000 2.496 1503 F HA 0.460 4.987 4.527 0.000 0.000 0.344 1503 F C 1.402 177.122 175.800 -0.132 0.000 1.155 1503 F CA 0.929 58.882 58.000 -0.078 0.000 1.302 1503 F CB 0.709 39.606 39.000 -0.171 0.000 1.159 1503 F HN 0.515 nan 8.300 nan 0.000 0.595 1504 G N 2.076 110.904 108.800 0.047 0.000 2.504 1504 G HA2 0.244 4.204 3.960 0.000 0.000 0.288 1504 G HA3 0.244 4.204 3.960 0.000 0.000 0.288 1504 G C 0.683 175.452 174.900 -0.218 0.000 1.182 1504 G CA -0.632 44.454 45.100 -0.024 0.000 0.894 1504 G HN 0.771 nan 8.290 nan 0.000 0.521 1505 R N -0.061 120.311 120.500 -0.215 0.000 2.097 1505 R HA -0.143 4.197 4.340 0.000 0.000 0.236 1505 R C 2.409 178.611 176.300 -0.163 0.000 1.135 1505 R CA 2.307 58.231 56.100 -0.294 0.000 0.934 1505 R CB -0.746 29.609 30.300 0.091 0.000 0.846 1505 R HN 0.534 nan 8.270 nan 0.000 0.431 1506 c N 0.666 119.241 118.600 -0.042 0.000 2.425 1506 c HA -0.050 4.520 4.570 0.000 0.000 0.277 1506 c C 2.564 176.647 174.090 -0.012 0.000 1.280 1506 c CA 0.886 57.209 56.329 -0.009 0.000 1.744 1506 c CB -0.864 41.655 42.510 0.015 0.000 1.989 1506 c HN 0.665 nan 8.230 nan 0.000 0.491 1507 E N 0.404 120.608 120.200 0.006 0.000 2.058 1507 E HA -0.222 4.128 4.350 0.000 0.000 0.194 1507 E C 2.166 178.817 176.600 0.086 0.000 0.997 1507 E CA 1.021 57.472 56.400 0.086 0.000 0.801 1507 E CB -0.225 29.563 29.700 0.146 0.000 0.746 1507 E HN 0.600 nan 8.360 nan 0.000 0.450 1508 L N 0.239 121.425 121.223 -0.060 0.000 2.056 1508 L HA -0.131 4.209 4.340 0.000 0.000 0.207 1508 L C 2.493 179.217 176.870 -0.245 0.000 1.078 1508 L CA 1.403 56.020 54.840 -0.373 0.000 0.749 1508 L CB -0.590 41.100 42.059 -0.614 0.000 0.901 1508 L HN 0.238 nan 8.230 nan 0.000 0.433 1509 A N -0.040 122.697 122.820 -0.139 0.000 1.908 1509 A HA -0.231 4.089 4.320 0.000 0.000 0.218 1509 A C 2.447 180.011 177.584 -0.033 0.000 1.181 1509 A CA 1.910 53.917 52.037 -0.051 0.000 0.627 1509 A CB -0.789 18.219 19.000 0.013 0.000 0.818 1509 A HN 0.560 nan 8.150 nan 0.000 0.445 1510 A N -0.226 122.584 122.820 -0.017 0.000 1.877 1510 A HA 0.147 4.467 4.320 0.000 0.000 0.216 1510 A C 2.542 180.136 177.584 0.016 0.000 1.186 1510 A CA 2.253 54.296 52.037 0.009 0.000 0.620 1510 A CB -1.111 17.905 19.000 0.027 0.000 0.822 1510 A HN 1.113 nan 8.150 nan 0.000 0.443 1511 A N -0.553 122.271 122.820 0.005 0.000 1.877 1511 A HA -0.148 4.172 4.320 0.000 0.000 0.216 1511 A C 2.285 179.904 177.584 0.059 0.000 1.186 1511 A CA 1.925 53.991 52.037 0.049 0.000 0.620 1511 A CB -0.566 18.400 19.000 -0.057 0.000 0.822 1511 A HN 0.541 nan 8.150 nan 0.000 0.443 1512 M N -0.909 118.623 119.600 -0.113 0.000 2.117 1512 M HA -0.144 4.337 4.480 0.000 0.000 0.262 1512 M C 2.289 178.542 176.300 -0.078 0.000 1.065 1512 M CA 2.013 57.217 55.300 -0.160 0.000 1.114 1512 M CB -0.301 32.174 32.600 -0.208 0.000 1.361 1512 M HN 0.497 nan 8.290 nan 0.000 0.408 1513 K N 0.608 120.990 120.400 -0.031 0.000 2.057 1513 K HA -0.188 4.132 4.320 0.000 0.000 0.207 1513 K C 2.126 178.719 176.600 -0.012 0.000 1.049 1513 K CA 1.415 57.696 56.287 -0.011 0.000 0.931 1513 K CB -0.112 32.395 32.500 0.011 0.000 0.714 1513 K HN 0.149 nan 8.250 nan 0.000 0.440 1514 R N -0.372 120.130 120.500 0.004 0.000 2.159 1514 R HA -0.137 4.203 4.340 0.000 0.000 0.237 1514 R C 0.910 177.125 176.300 -0.141 0.000 1.131 1514 R CA 1.633 57.703 56.100 -0.049 0.000 0.982 1514 R CB -0.096 30.184 30.300 -0.033 0.000 0.868 1514 R HN 0.368 nan 8.270 nan 0.000 0.453 1515 H N -1.765 117.231 119.070 -0.123 0.000 2.524 1515 H HA 0.242 4.798 4.556 0.000 0.000 0.280 1515 H C 0.869 176.084 175.328 -0.189 0.000 1.018 1515 H CA 0.648 56.602 56.048 -0.158 0.000 1.165 1515 H CB 0.981 30.619 29.762 -0.206 0.000 1.411 1515 H HN 0.477 nan 8.280 nan 0.000 0.569 1516 G N 0.361 109.123 108.800 -0.063 0.000 2.159 1516 G HA2 -0.291 3.669 3.960 0.000 0.000 0.256 1516 G HA3 -0.291 3.669 3.960 0.000 0.000 0.256 1516 G C 0.994 175.844 174.900 -0.082 0.000 0.977 1516 G CA 0.400 45.472 45.100 -0.046 0.000 0.652 1516 G HN 0.449 nan 8.290 nan 0.000 0.531 1517 L N 0.507 121.583 121.223 -0.245 0.000 2.552 1517 L HA 0.160 4.500 4.340 0.000 0.000 0.227 1517 L C 1.138 177.960 176.870 -0.080 0.000 1.146 1517 L CA 0.317 54.878 54.840 -0.466 0.000 0.858 1517 L CB -0.014 41.465 42.059 -0.967 0.000 0.969 1517 L HN 0.197 nan 8.230 nan 0.000 0.451 1518 D N 1.397 121.816 120.400 0.032 0.000 2.348 1518 D HA -0.045 4.595 4.640 0.000 0.000 0.259 1518 D C 0.467 176.874 176.300 0.178 0.000 1.296 1518 D CA 0.261 54.337 54.000 0.127 0.000 0.931 1518 D CB -0.069 40.779 40.800 0.080 0.000 1.067 1518 D HN 0.068 nan 8.370 nan 0.000 0.503 1519 N N 2.992 121.856 118.700 0.272 0.000 2.783 1519 N HA -0.287 4.453 4.740 0.000 0.000 0.247 1519 N C -1.393 174.273 175.510 0.261 0.000 1.089 1519 N CA 0.259 53.457 53.050 0.246 0.000 0.690 1519 N CB -1.972 36.594 38.487 0.131 0.000 0.991 1519 N HN 0.457 nan 8.380 nan 0.000 0.552 1520 Y N 1.552 122.025 120.300 0.288 0.000 2.480 1520 Y HA 0.315 4.865 4.550 0.000 0.000 0.341 1520 Y C 1.375 177.490 175.900 0.358 0.000 1.031 1520 Y CA 0.272 58.508 58.100 0.227 0.000 1.295 1520 Y CB 0.392 38.897 38.460 0.075 0.000 1.162 1520 Y HN 0.279 nan 8.280 nan 0.000 0.523 1521 R N 4.445 124.817 120.500 -0.212 0.000 3.422 1521 R HA -0.230 4.110 4.340 0.000 0.000 0.267 1521 R C 0.878 177.208 176.300 0.051 0.000 1.074 1521 R CA 0.909 56.977 56.100 -0.054 0.000 0.718 1521 R CB -1.607 28.756 30.300 0.106 0.000 1.157 1521 R HN 1.450 nan 8.270 nan 0.000 0.440 1522 G N -1.782 107.014 108.800 -0.007 0.000 2.179 1522 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 1522 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 1522 G C -0.300 174.488 174.900 -0.188 0.000 0.977 1522 G CA 0.524 45.547 45.100 -0.128 0.000 0.641 1522 G HN 0.413 nan 8.290 nan 0.000 0.533 1523 Y N 2.534 122.910 120.300 0.128 0.000 2.404 1523 Y HA 0.526 5.076 4.550 0.000 0.000 0.344 1523 Y C 1.248 177.273 175.900 0.207 0.000 0.970 1523 Y CA -0.302 57.850 58.100 0.086 0.000 1.180 1523 Y CB 1.079 39.460 38.460 -0.132 0.000 1.138 1523 Y HN 0.378 nan 8.280 nan 0.000 0.510 1524 S N 2.403 118.257 115.700 0.256 0.000 2.569 1524 S HA -0.058 4.412 4.470 0.000 0.000 0.274 1524 S C 1.232 176.031 174.600 0.332 0.000 1.353 1524 S CA -0.729 57.620 58.200 0.248 0.000 1.023 1524 S CB 0.707 64.013 63.200 0.175 0.000 0.876 1524 S HN 0.781 nan 8.310 nan 0.000 0.540 1525 L N 3.008 124.418 121.223 0.313 0.000 2.089 1525 L HA 0.007 4.347 4.340 0.000 0.000 0.213 1525 L C 2.405 179.455 176.870 0.301 0.000 1.079 1525 L CA 2.499 57.540 54.840 0.335 0.000 0.758 1525 L CB -1.490 40.687 42.059 0.196 0.000 0.891 1525 L HN 1.007 nan 8.230 nan 0.000 0.433 1526 G N -1.226 107.726 108.800 0.253 0.000 2.442 1526 G HA2 -0.349 3.611 3.960 0.000 0.000 0.219 1526 G HA3 -0.349 3.611 3.960 0.000 0.000 0.219 1526 G C 1.400 176.430 174.900 0.216 0.000 1.141 1526 G CA 1.066 46.332 45.100 0.276 0.000 0.763 1526 G HN 0.547 nan 8.290 nan 0.000 0.554 1527 N N -0.119 118.678 118.700 0.162 0.000 2.120 1527 N HA -0.120 4.620 4.740 0.000 0.000 0.188 1527 N C 1.847 177.254 175.510 -0.171 0.000 1.024 1527 N CA 1.498 54.593 53.050 0.076 0.000 0.852 1527 N CB -0.242 38.248 38.487 0.006 0.000 1.003 1527 N HN 0.632 nan 8.380 nan 0.000 0.424 1528 W N 0.265 121.518 121.300 -0.077 0.000 2.381 1528 W HA -0.006 4.654 4.660 0.000 0.000 0.301 1528 W C 2.106 178.506 176.519 -0.199 0.000 1.205 1528 W CA 0.150 57.353 57.345 -0.236 0.000 1.285 1528 W CB -0.764 28.555 29.460 -0.234 0.000 1.133 1528 W HN -0.153 nan 8.180 nan 0.000 0.521 1529 V N -0.181 119.795 119.914 0.102 0.000 2.295 1529 V HA -0.355 3.765 4.120 0.000 0.000 0.246 1529 V C 2.232 178.234 176.094 -0.153 0.000 1.049 1529 V CA 1.852 64.177 62.300 0.041 0.000 1.024 1529 V CB -1.267 30.637 31.823 0.134 0.000 0.648 1529 V HN 0.444 nan 8.190 nan 0.000 0.447 1530 c N 0.347 118.703 118.600 -0.408 0.000 2.413 1530 c HA -0.137 4.434 4.570 0.000 0.000 0.276 1530 c C 3.078 176.978 174.090 -0.318 0.000 1.248 1530 c CA 0.933 56.738 56.329 -0.873 0.000 1.742 1530 c CB -1.264 40.850 42.510 -0.660 0.000 2.017 1530 c HN 0.592 nan 8.230 nan 0.000 0.481 1531 A N 0.346 123.092 122.820 -0.123 0.000 1.902 1531 A HA 0.078 4.398 4.320 0.000 0.000 0.217 1531 A C 2.492 179.989 177.584 -0.145 0.000 1.181 1531 A CA 2.320 54.307 52.037 -0.084 0.000 0.623 1531 A CB -1.193 17.604 19.000 -0.338 0.000 0.818 1531 A HN 0.867 nan 8.150 nan 0.000 0.443 1532 A N -0.134 122.598 122.820 -0.147 0.000 1.902 1532 A HA -0.160 4.160 4.320 0.000 0.000 0.217 1532 A C 2.065 179.512 177.584 -0.229 0.000 1.181 1532 A CA 2.405 54.396 52.037 -0.076 0.000 0.623 1532 A CB -0.428 18.624 19.000 0.087 0.000 0.818 1532 A HN 0.479 nan 8.150 nan 0.000 0.443 1533 K N -0.415 119.683 120.400 -0.504 0.000 2.009 1533 K HA -0.105 4.215 4.320 0.000 0.000 0.210 1533 K C 1.268 177.327 176.600 -0.901 0.000 1.049 1533 K CA 1.992 57.569 56.287 -1.183 0.000 0.929 1533 K CB -0.658 30.948 32.500 -1.490 0.000 0.714 1533 K HN 0.416 nan 8.250 nan 0.000 0.440 1534 F N 0.663 120.402 119.950 -0.352 0.000 2.710 1534 F HA 0.121 4.648 4.527 0.000 0.000 0.298 1534 F C 2.042 177.775 175.800 -0.111 0.000 1.137 1534 F CA 0.289 58.171 58.000 -0.197 0.000 1.444 1534 F CB 0.224 39.137 39.000 -0.146 0.000 1.111 1534 F HN 0.063 nan 8.300 nan 0.000 0.580 1535 E N -0.289 119.918 120.200 0.013 0.000 2.075 1535 E HA -0.033 4.318 4.350 0.000 0.000 0.190 1535 E C 2.012 178.617 176.600 0.008 0.000 0.969 1535 E CA 1.510 57.946 56.400 0.059 0.000 0.815 1535 E CB -0.190 29.569 29.700 0.098 0.000 0.776 1535 E HN 0.348 nan 8.360 nan 0.000 0.457 1536 S N -0.525 115.142 115.700 -0.055 0.000 2.733 1536 S HA 0.086 4.556 4.470 0.000 0.000 0.247 1536 S C 0.538 175.074 174.600 -0.106 0.000 1.043 1536 S CA 0.288 58.465 58.200 -0.039 0.000 1.066 1536 S CB 0.238 63.451 63.200 0.022 0.000 1.045 1536 S HN 0.093 nan 8.310 nan 0.000 0.586 1537 N N 1.640 120.167 118.700 -0.288 0.000 2.725 1537 N HA -0.249 4.491 4.740 0.000 0.000 0.249 1537 N C -0.091 175.242 175.510 -0.295 0.000 1.103 1537 N CA 0.968 53.733 53.050 -0.475 0.000 0.707 1537 N CB -2.609 35.716 38.487 -0.270 0.000 1.043 1537 N HN 0.791 nan 8.380 nan 0.000 0.553 1538 F N -4.804 115.118 119.950 -0.046 0.000 2.884 1538 F HA -0.338 4.189 4.527 0.000 0.000 0.294 1538 F C 0.665 176.527 175.800 0.103 0.000 0.723 1538 F CA 0.370 58.388 58.000 0.029 0.000 1.294 1538 F CB -1.719 37.318 39.000 0.062 0.000 1.551 1538 F HN 0.345 nan 8.300 nan 0.000 0.363 1539 N N 1.546 120.369 118.700 0.205 0.000 2.462 1539 N HA 0.206 4.946 4.740 0.000 0.000 0.242 1539 N C 0.987 176.586 175.510 0.148 0.000 1.010 1539 N CA 0.541 53.684 53.050 0.154 0.000 0.939 1539 N CB 1.222 39.758 38.487 0.081 0.000 1.127 1539 N HN 0.197 nan 8.380 nan 0.000 0.509 1540 T N 0.913 115.579 114.554 0.185 0.000 2.897 1540 T HA -0.182 4.168 4.350 0.000 0.000 0.271 1540 T C 0.977 175.747 174.700 0.116 0.000 1.084 1540 T CA 1.328 63.526 62.100 0.165 0.000 1.123 1540 T CB -0.114 68.870 68.868 0.193 0.000 0.865 1540 T HN 0.597 nan 8.240 nan 0.000 0.496 1541 Q N 0.552 120.408 119.800 0.093 0.000 2.282 1541 Q HA 0.530 4.870 4.340 0.000 0.000 0.206 1541 Q C 0.793 176.829 176.000 0.059 0.000 0.878 1541 Q CA -0.275 55.574 55.803 0.077 0.000 0.944 1541 Q CB 0.378 29.151 28.738 0.058 0.000 1.100 1541 Q HN 0.691 nan 8.270 nan 0.000 0.509 1542 A N 1.576 124.429 122.820 0.055 0.000 2.531 1542 A HA 0.271 4.591 4.320 0.000 0.000 0.236 1542 A C 0.358 177.940 177.584 -0.004 0.000 1.062 1542 A CA 0.418 52.470 52.037 0.024 0.000 0.760 1542 A CB 0.098 19.114 19.000 0.027 0.000 0.995 1542 A HN 0.235 nan 8.150 nan 0.000 0.501 1543 T N -0.089 114.433 114.554 -0.054 0.000 2.933 1543 T HA 0.602 4.952 4.350 0.000 0.000 0.305 1543 T C -0.904 173.720 174.700 -0.127 0.000 1.092 1543 T CA -0.876 61.130 62.100 -0.157 0.000 1.008 1543 T CB 1.486 70.212 68.868 -0.236 0.000 1.102 1543 T HN 0.720 nan 8.240 nan 0.000 0.469 1544 N N 0.805 119.416 118.700 -0.149 0.000 2.295 1544 N HA 0.499 5.239 4.740 0.000 0.000 0.293 1544 N C -1.217 174.231 175.510 -0.102 0.000 1.040 1544 N CA -0.758 52.239 53.050 -0.090 0.000 0.840 1544 N CB 1.764 40.226 38.487 -0.042 0.000 1.468 1544 N HN 0.593 nan 8.380 nan 0.000 0.478 1545 R N 1.942 122.400 120.500 -0.072 0.000 2.368 1545 R HA 0.445 4.785 4.340 0.000 0.000 0.302 1545 R C -0.176 176.106 176.300 -0.031 0.000 1.002 1545 R CA -0.514 55.552 56.100 -0.055 0.000 0.929 1545 R CB 0.925 31.198 30.300 -0.045 0.000 1.073 1545 R HN 0.665 nan 8.270 nan 0.000 0.464 1546 N N -0.882 117.805 118.700 -0.022 0.000 2.620 1546 N HA 0.216 4.956 4.740 0.000 0.000 0.307 1546 N C 0.441 175.945 175.510 -0.011 0.000 1.316 1546 N CA -0.559 52.482 53.050 -0.015 0.000 0.931 1546 N CB 0.711 39.190 38.487 -0.013 0.000 1.116 1546 N HN 0.607 nan 8.380 nan 0.000 0.573 1547 T N -3.316 111.232 114.554 -0.011 0.000 3.084 1547 T HA 0.129 4.479 4.350 0.000 0.000 0.270 1547 T C -0.154 174.542 174.700 -0.008 0.000 1.008 1547 T CA -0.315 61.780 62.100 -0.009 0.000 0.900 1547 T CB -0.254 68.608 68.868 -0.010 0.000 1.084 1547 T HN 0.560 nan 8.240 nan 0.000 0.538 1548 D N 0.605 121.000 120.400 -0.008 0.000 2.462 1548 D HA 0.273 4.914 4.640 0.000 0.000 0.221 1548 D C 1.498 177.801 176.300 0.005 0.000 1.173 1548 D CA 0.030 54.027 54.000 -0.006 0.000 0.831 1548 D CB -0.336 40.454 40.800 -0.017 0.000 1.001 1548 D HN 0.456 nan 8.370 nan 0.000 0.499 1549 G N -0.233 108.572 108.800 0.009 0.000 2.162 1549 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 1549 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 1549 G C 0.268 175.188 174.900 0.034 0.000 0.976 1549 G CA 0.412 45.523 45.100 0.020 0.000 0.655 1549 G HN 0.586 nan 8.290 nan 0.000 0.533 1550 S N -0.505 115.213 115.700 0.031 0.000 2.654 1550 S HA 0.809 5.279 4.470 0.000 0.000 0.283 1550 S C 0.158 174.786 174.600 0.046 0.000 1.180 1550 S CA 0.546 58.779 58.200 0.056 0.000 1.021 1550 S CB 1.427 64.652 63.200 0.042 0.000 1.018 1550 S HN 0.497 nan 8.310 nan 0.000 0.532 1551 T N 2.806 117.414 114.554 0.091 0.000 2.893 1551 T HA 0.417 4.767 4.350 0.000 0.000 0.293 1551 T C -1.664 173.023 174.700 -0.020 0.000 1.027 1551 T CA -0.813 61.260 62.100 -0.045 0.000 0.988 1551 T CB 1.240 69.990 68.868 -0.196 0.000 1.043 1551 T HN 0.518 nan 8.240 nan 0.000 0.461 1552 D N 1.749 122.071 120.400 -0.131 0.000 2.198 1552 D HA 0.355 4.995 4.640 0.000 0.000 0.245 1552 D C -0.876 175.340 176.300 -0.139 0.000 1.079 1552 D CA -0.038 53.966 54.000 0.006 0.000 0.854 1552 D CB 1.224 42.040 40.800 0.027 0.000 1.148 1552 D HN 0.461 nan 8.370 nan 0.000 0.456 1553 Y N 0.358 120.709 120.300 0.084 0.000 2.364 1553 Y HA 0.484 5.034 4.550 0.000 0.000 0.340 1553 Y C 1.199 177.146 175.900 0.078 0.000 0.975 1553 Y CA -0.373 57.773 58.100 0.075 0.000 1.089 1553 Y CB 2.100 40.604 38.460 0.074 0.000 1.192 1553 Y HN 0.652 nan 8.280 nan 0.000 0.454 1554 G N 1.941 110.859 108.800 0.195 0.000 2.693 1554 G HA2 -0.324 3.636 3.960 0.000 0.000 0.226 1554 G HA3 -0.324 3.636 3.960 0.000 0.000 0.226 1554 G C 0.531 175.497 174.900 0.110 0.000 1.354 1554 G CA -0.027 45.160 45.100 0.145 0.000 0.873 1554 G HN 0.793 nan 8.290 nan 0.000 0.562 1555 I N -0.229 120.395 120.570 0.089 0.000 2.236 1555 I HA -0.077 4.093 4.170 0.000 0.000 0.249 1555 I C 2.028 178.170 176.117 0.041 0.000 1.102 1555 I CA 2.191 63.526 61.300 0.058 0.000 1.365 1555 I CB -0.117 37.881 38.000 -0.003 0.000 1.051 1555 I HN 0.405 nan 8.210 nan 0.000 0.420 1556 L N 0.373 121.641 121.223 0.075 0.000 3.014 1556 L HA 0.230 4.570 4.340 0.000 0.000 0.263 1556 L C 0.023 177.092 176.870 0.332 0.000 1.207 1556 L CA -0.224 54.694 54.840 0.131 0.000 1.017 1556 L CB 0.071 42.180 42.059 0.084 0.000 1.360 1556 L HN 0.145 nan 8.230 nan 0.000 0.560 1557 Q N 1.471 121.404 119.800 0.222 0.000 2.431 1557 Q HA -0.197 4.143 4.340 0.000 0.000 0.344 1557 Q C -0.116 176.022 176.000 0.229 0.000 1.384 1557 Q CA 0.863 56.791 55.803 0.209 0.000 0.984 1557 Q CB -1.321 27.526 28.738 0.182 0.000 1.204 1557 Q HN 0.346 nan 8.270 nan 0.000 0.392 1558 I N 0.943 121.658 120.570 0.242 0.000 2.556 1558 I HA 0.056 4.226 4.170 0.000 0.000 0.284 1558 I C 1.371 177.669 176.117 0.302 0.000 1.114 1558 I CA 0.084 61.510 61.300 0.210 0.000 1.418 1558 I CB 0.337 38.444 38.000 0.179 0.000 1.394 1558 I HN 0.233 nan 8.210 nan 0.000 0.552 1559 N N 3.669 122.563 118.700 0.323 0.000 2.530 1559 N HA 0.002 4.742 4.740 0.000 0.000 0.273 1559 N C 0.925 176.635 175.510 0.333 0.000 1.173 1559 N CA -0.033 53.203 53.050 0.310 0.000 0.967 1559 N CB 1.164 39.781 38.487 0.216 0.000 1.109 1559 N HN 0.648 nan 8.380 nan 0.000 0.453 1560 S N 2.873 118.747 115.700 0.290 0.000 2.603 1560 S HA 0.019 4.489 4.470 0.000 0.000 0.220 1560 S C 1.591 176.271 174.600 0.133 0.000 0.967 1560 S CA 0.029 58.361 58.200 0.220 0.000 0.920 1560 S CB 0.152 63.526 63.200 0.290 0.000 0.773 1560 S HN 0.632 nan 8.310 nan 0.000 0.529 1561 R N -0.542 120.025 120.500 0.111 0.000 2.057 1561 R HA 0.100 4.440 4.340 0.000 0.000 0.224 1561 R C 1.342 177.735 176.300 0.155 0.000 1.136 1561 R CA 1.261 57.420 56.100 0.098 0.000 0.968 1561 R CB -0.070 30.252 30.300 0.038 0.000 0.863 1561 R HN 0.522 nan 8.270 nan 0.000 0.433 1562 W N -1.226 119.850 121.300 -0.374 0.000 2.699 1562 W HA 0.178 4.838 4.660 0.000 0.000 0.265 1562 W C 1.442 177.513 176.519 -0.746 0.000 1.210 1562 W CA -0.269 56.646 57.345 -0.717 0.000 1.414 1562 W CB -0.649 28.085 29.460 -1.210 0.000 1.043 1562 W HN 0.120 nan 8.180 nan 0.000 0.599 1563 W N -0.229 121.193 121.300 0.205 0.000 2.580 1563 W HA 0.120 4.780 4.660 0.000 0.000 0.287 1563 W C 0.964 177.507 176.519 0.041 0.000 1.175 1563 W CA 0.944 58.350 57.345 0.102 0.000 1.409 1563 W CB -0.656 28.858 29.460 0.089 0.000 1.101 1563 W HN -0.330 nan 8.180 nan 0.000 0.558 1564 c N -0.514 118.218 118.600 0.220 0.000 2.971 1564 c HA 0.658 5.228 4.570 0.000 0.000 0.310 1564 c C -0.541 173.549 174.090 0.001 0.000 1.285 1564 c CA -1.395 54.979 56.329 0.075 0.000 1.593 1564 c CB 0.877 43.391 42.510 0.006 0.000 2.076 1564 c HN 0.219 nan 8.230 nan 0.000 0.472 1565 N N 0.851 119.525 118.700 -0.042 0.000 2.425 1565 N HA 0.474 5.214 4.740 0.000 0.000 0.268 1565 N C -0.023 175.435 175.510 -0.088 0.000 0.991 1565 N CA -0.061 52.961 53.050 -0.045 0.000 0.931 1565 N CB 0.975 39.444 38.487 -0.029 0.000 1.130 1565 N HN 0.863 nan 8.380 nan 0.000 0.493 1566 D N 2.090 122.459 120.400 -0.050 0.000 2.503 1566 D HA 0.184 4.824 4.640 0.000 0.000 0.218 1566 D C 1.063 177.376 176.300 0.022 0.000 1.183 1566 D CA 0.114 54.097 54.000 -0.029 0.000 0.827 1566 D CB -0.421 40.402 40.800 0.038 0.000 1.034 1566 D HN 0.676 nan 8.370 nan 0.000 0.510 1567 G N 2.002 110.810 108.800 0.013 0.000 2.186 1567 G HA2 -0.413 3.547 3.960 0.000 0.000 0.266 1567 G HA3 -0.413 3.547 3.960 0.000 0.000 0.266 1567 G C 0.948 175.865 174.900 0.028 0.000 0.982 1567 G CA 0.870 45.980 45.100 0.017 0.000 0.670 1567 G HN 0.637 nan 8.290 nan 0.000 0.533 1568 R N -1.211 119.315 120.500 0.044 0.000 2.549 1568 R HA 0.395 4.735 4.340 0.000 0.000 0.344 1568 R C -0.042 176.287 176.300 0.048 0.000 0.979 1568 R CA 0.309 56.436 56.100 0.045 0.000 1.140 1568 R CB 0.026 30.359 30.300 0.055 0.000 1.377 1568 R HN 0.192 nan 8.270 nan 0.000 0.541 1569 T N 3.984 118.569 114.554 0.051 0.000 2.758 1569 T HA 0.373 4.723 4.350 0.000 0.000 0.285 1569 T C -2.444 172.279 174.700 0.038 0.000 0.981 1569 T CA -1.549 60.583 62.100 0.052 0.000 0.965 1569 T CB 1.804 70.716 68.868 0.072 0.000 0.927 1569 T HN 0.061 nan 8.240 nan 0.000 0.448 1570 P HA 0.261 nan 4.420 nan 0.000 0.271 1570 P C 0.827 178.148 177.300 0.034 0.000 1.218 1570 P CA 0.125 63.240 63.100 0.025 0.000 0.780 1570 P CB 0.585 32.297 31.700 0.020 0.000 0.901 1571 G N 1.605 110.421 108.800 0.028 0.000 2.160 1571 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 1571 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 1571 G C 0.282 175.209 174.900 0.045 0.000 1.008 1571 G CA 0.296 45.419 45.100 0.039 0.000 0.724 1571 G HN 0.926 nan 8.290 nan 0.000 0.514 1572 S N -1.173 114.539 115.700 0.021 0.000 2.562 1572 S HA 0.608 5.078 4.470 0.000 0.000 0.281 1572 S C 1.103 175.666 174.600 -0.061 0.000 1.333 1572 S CA 0.310 58.514 58.200 0.006 0.000 1.052 1572 S CB 1.626 64.831 63.200 0.007 0.000 0.884 1572 S HN 0.505 nan 8.310 nan 0.000 0.506 1573 R N 0.846 121.276 120.500 -0.117 0.000 2.453 1573 R HA 0.230 4.570 4.340 0.000 0.000 0.233 1573 R C 0.006 176.209 176.300 -0.160 0.000 0.895 1573 R CA 0.170 56.141 56.100 -0.215 0.000 1.028 1573 R CB -0.206 29.815 30.300 -0.465 0.000 1.255 1573 R HN 0.793 nan 8.270 nan 0.000 0.571 1574 N N 1.748 120.391 118.700 -0.095 0.000 2.699 1574 N HA -0.190 4.550 4.740 0.000 0.000 0.256 1574 N C 0.255 175.755 175.510 -0.016 0.000 0.993 1574 N CA 0.221 53.255 53.050 -0.027 0.000 0.759 1574 N CB -0.986 37.488 38.487 -0.022 0.000 0.906 1574 N HN 0.317 nan 8.380 nan 0.000 0.541 1575 L N -1.502 119.699 121.223 -0.038 0.000 2.265 1575 L HA -0.144 4.196 4.340 0.000 0.000 0.215 1575 L C 1.874 178.853 176.870 0.182 0.000 1.117 1575 L CA 1.050 55.903 54.840 0.021 0.000 0.782 1575 L CB -0.251 41.754 42.059 -0.089 0.000 0.914 1575 L HN 0.498 nan 8.230 nan 0.000 0.441 1576 c N -0.128 118.621 118.600 0.248 0.000 2.697 1576 c HA 0.126 4.696 4.570 0.000 0.000 0.267 1576 c C 0.896 175.043 174.090 0.094 0.000 1.278 1576 c CA -0.633 55.810 56.329 0.191 0.000 1.708 1576 c CB -1.854 40.781 42.510 0.208 0.000 1.860 1576 c HN 0.607 nan 8.230 nan 0.000 0.589 1577 N N 0.903 119.643 118.700 0.066 0.000 2.669 1577 N HA -0.197 4.543 4.740 0.000 0.000 0.266 1577 N C -0.764 174.759 175.510 0.023 0.000 1.024 1577 N CA 0.786 53.854 53.050 0.029 0.000 0.766 1577 N CB -0.822 37.677 38.487 0.021 0.000 0.898 1577 N HN 0.739 nan 8.380 nan 0.000 0.548 1578 I N -1.377 119.205 120.570 0.019 0.000 2.828 1578 I HA 0.391 4.561 4.170 0.000 0.000 0.295 1578 I C -2.725 173.379 176.117 -0.022 0.000 1.459 1578 I CA -2.154 59.147 61.300 0.003 0.000 1.015 1578 I CB 2.185 40.192 38.000 0.011 0.000 1.345 1578 I HN -0.201 nan 8.210 nan 0.000 0.449 1579 P HA 0.195 nan 4.420 nan 0.000 0.271 1579 P C 0.218 177.436 177.300 -0.137 0.000 1.216 1579 P CA -0.332 62.721 63.100 -0.077 0.000 0.776 1579 P CB 0.665 32.332 31.700 -0.055 0.000 0.881 1580 c N 0.953 119.387 118.600 -0.277 0.000 2.419 1580 c HA -0.124 4.446 4.570 0.000 0.000 0.281 1580 c C 2.655 176.509 174.090 -0.395 0.000 1.336 1580 c CA 1.647 57.651 56.329 -0.543 0.000 1.770 1580 c CB -1.759 39.916 42.510 -1.392 0.000 1.929 1580 c HN 0.676 nan 8.230 nan 0.000 0.509 1581 S N 1.948 117.517 115.700 -0.218 0.000 2.399 1581 S HA -0.086 4.384 4.470 0.000 0.000 0.231 1581 S C 1.934 176.529 174.600 -0.009 0.000 1.022 1581 S CA 1.274 59.446 58.200 -0.047 0.000 0.983 1581 S CB -0.496 62.699 63.200 -0.007 0.000 0.803 1581 S HN 0.633 nan 8.310 nan 0.000 0.480 1582 A N 1.705 124.507 122.820 -0.031 0.000 2.067 1582 A HA 0.256 4.576 4.320 0.000 0.000 0.219 1582 A C 2.065 179.656 177.584 0.011 0.000 1.158 1582 A CA 0.858 52.892 52.037 -0.005 0.000 0.661 1582 A CB -0.726 18.268 19.000 -0.010 0.000 0.801 1582 A HN 0.579 nan 8.150 nan 0.000 0.452 1583 L N -0.640 120.587 121.223 0.007 0.000 2.610 1583 L HA 0.093 4.433 4.340 0.000 0.000 0.232 1583 L C 0.955 177.880 176.870 0.092 0.000 1.149 1583 L CA 0.182 55.050 54.840 0.046 0.000 0.872 1583 L CB -0.208 41.888 42.059 0.061 0.000 0.992 1583 L HN 0.348 nan 8.230 nan 0.000 0.447 1584 L N -0.550 120.729 121.223 0.093 0.000 2.818 1584 L HA 0.154 4.494 4.340 0.000 0.000 0.243 1584 L C 1.137 178.056 176.870 0.081 0.000 1.185 1584 L CA -0.291 54.616 54.840 0.111 0.000 0.988 1584 L CB 0.005 42.145 42.059 0.135 0.000 1.292 1584 L HN 0.217 nan 8.230 nan 0.000 0.519 1585 S N -1.713 114.026 115.700 0.064 0.000 2.584 1585 S HA 0.109 4.579 4.470 0.000 0.000 0.270 1585 S C 1.232 175.877 174.600 0.074 0.000 1.346 1585 S CA -0.462 57.771 58.200 0.055 0.000 1.018 1585 S CB 1.637 64.861 63.200 0.041 0.000 0.899 1585 S HN 0.133 nan 8.310 nan 0.000 0.542 1586 S N 1.013 116.749 115.700 0.060 0.000 2.428 1586 S HA -0.026 4.444 4.470 0.000 0.000 0.230 1586 S C 0.794 175.469 174.600 0.126 0.000 1.014 1586 S CA 0.716 58.952 58.200 0.060 0.000 0.957 1586 S CB -0.528 62.671 63.200 -0.003 0.000 0.784 1586 S HN 0.932 nan 8.310 nan 0.000 0.499 1587 D N 1.089 121.554 120.400 0.108 0.000 2.253 1587 D HA 0.144 4.784 4.640 0.000 0.000 0.249 1587 D C 0.904 177.242 176.300 0.063 0.000 1.049 1587 D CA -0.591 53.488 54.000 0.131 0.000 0.929 1587 D CB 1.223 42.079 40.800 0.094 0.000 1.176 1587 D HN 0.329 nan 8.370 nan 0.000 0.437 1588 I N -2.201 118.328 120.570 -0.068 0.000 3.793 1588 I HA -0.010 4.160 4.170 0.000 0.000 0.315 1588 I C 1.167 177.102 176.117 -0.304 0.000 1.275 1588 I CA -0.400 60.758 61.300 -0.237 0.000 1.214 1588 I CB -0.221 37.511 38.000 -0.446 0.000 1.018 1588 I HN 0.151 nan 8.210 nan 0.000 0.439 1589 T N 2.215 116.655 114.554 -0.189 0.000 2.597 1589 T HA -0.287 4.063 4.350 0.000 0.000 0.267 1589 T C 2.165 176.831 174.700 -0.057 0.000 1.053 1589 T CA 2.449 64.524 62.100 -0.043 0.000 1.165 1589 T CB -0.361 68.567 68.868 0.101 0.000 0.863 1589 T HN 0.643 nan 8.240 nan 0.000 0.427 1590 A N 1.110 123.907 122.820 -0.038 0.000 1.877 1590 A HA -0.103 4.217 4.320 0.000 0.000 0.216 1590 A C 2.649 180.204 177.584 -0.049 0.000 1.186 1590 A CA 2.100 54.120 52.037 -0.029 0.000 0.620 1590 A CB -0.911 18.084 19.000 -0.008 0.000 0.822 1590 A HN 0.452 nan 8.150 nan 0.000 0.443 1591 S N -0.672 114.989 115.700 -0.065 0.000 2.383 1591 S HA -0.097 4.373 4.470 0.000 0.000 0.227 1591 S C 1.885 176.407 174.600 -0.129 0.000 1.026 1591 S CA 1.286 59.448 58.200 -0.064 0.000 0.981 1591 S CB -0.346 62.822 63.200 -0.054 0.000 0.818 1591 S HN 0.332 nan 8.310 nan 0.000 0.472 1592 V N 2.755 122.541 119.914 -0.213 0.000 2.307 1592 V HA -0.202 3.918 4.120 0.000 0.000 0.245 1592 V C 1.870 177.803 176.094 -0.269 0.000 1.045 1592 V CA 1.711 63.823 62.300 -0.313 0.000 1.024 1592 V CB -0.897 30.704 31.823 -0.369 0.000 0.651 1592 V HN 0.524 nan 8.190 nan 0.000 0.449 1593 N N -0.875 117.724 118.700 -0.169 0.000 2.149 1593 N HA -0.246 4.494 4.740 0.000 0.000 0.188 1593 N C 1.910 177.352 175.510 -0.113 0.000 1.019 1593 N CA 1.585 54.557 53.050 -0.130 0.000 0.857 1593 N CB -0.298 38.153 38.487 -0.061 0.000 0.997 1593 N HN 0.528 nan 8.380 nan 0.000 0.426 1594 c N 0.890 119.437 118.600 -0.088 0.000 2.476 1594 c HA 0.140 4.710 4.570 0.000 0.000 0.278 1594 c C 2.935 176.938 174.090 -0.145 0.000 1.274 1594 c CA 0.786 57.070 56.329 -0.076 0.000 1.713 1594 c CB -1.137 41.356 42.510 -0.028 0.000 2.039 1594 c HN 0.472 nan 8.230 nan 0.000 0.484 1595 A N 0.425 123.189 122.820 -0.093 0.000 1.940 1595 A HA -0.212 4.108 4.320 0.000 0.000 0.219 1595 A C 2.191 179.776 177.584 0.001 0.000 1.176 1595 A CA 1.897 53.975 52.037 0.069 0.000 0.631 1595 A CB -0.621 18.416 19.000 0.061 0.000 0.814 1595 A HN 0.775 nan 8.150 nan 0.000 0.446 1596 K N -0.285 119.982 120.400 -0.221 0.000 2.147 1596 K HA -0.132 4.188 4.320 0.000 0.000 0.205 1596 K C 2.007 178.619 176.600 0.021 0.000 1.049 1596 K CA 1.441 57.569 56.287 -0.264 0.000 0.936 1596 K CB -0.122 32.078 32.500 -0.501 0.000 0.722 1596 K HN 0.451 nan 8.250 nan 0.000 0.446 1597 K N 0.734 121.109 120.400 -0.042 0.000 2.007 1597 K HA -0.044 4.276 4.320 0.000 0.000 0.206 1597 K C 2.180 178.729 176.600 -0.086 0.000 1.047 1597 K CA 1.068 57.355 56.287 0.000 0.000 0.937 1597 K CB -0.176 32.334 32.500 0.018 0.000 0.718 1597 K HN 0.098 nan 8.250 nan 0.000 0.438 1598 I N 0.944 121.270 120.570 -0.406 0.000 2.151 1598 I HA -0.271 3.899 4.170 0.000 0.000 0.243 1598 I C 2.415 178.439 176.117 -0.155 0.000 1.080 1598 I CA 1.049 61.971 61.300 -0.629 0.000 1.339 1598 I CB -0.416 36.956 38.000 -1.047 0.000 1.039 1598 I HN -0.036 nan 8.210 nan 0.000 0.409 1599 V N -0.012 119.957 119.914 0.091 0.000 2.867 1599 V HA -0.199 3.921 4.120 0.000 0.000 0.260 1599 V C 2.039 178.260 176.094 0.211 0.000 1.099 1599 V CA 2.074 64.511 62.300 0.228 0.000 1.122 1599 V CB -0.140 31.964 31.823 0.467 0.000 0.708 1599 V HN 0.379 nan 8.190 nan 0.000 0.490 1600 S N -0.835 114.982 115.700 0.195 0.000 2.556 1600 S HA 0.022 4.492 4.470 0.000 0.000 0.216 1600 S C 1.310 176.007 174.600 0.162 0.000 0.970 1600 S CA 0.474 58.785 58.200 0.185 0.000 0.912 1600 S CB 0.038 63.354 63.200 0.193 0.000 0.790 1600 S HN 0.693 nan 8.310 nan 0.000 0.504 1601 D N 1.260 121.764 120.400 0.174 0.000 2.350 1601 D HA 0.075 4.715 4.640 0.000 0.000 0.216 1601 D C 1.445 177.855 176.300 0.184 0.000 0.968 1601 D CA 1.194 55.331 54.000 0.228 0.000 0.894 1601 D CB -0.053 40.974 40.800 0.379 0.000 0.909 1601 D HN 0.482 nan 8.370 nan 0.000 0.520 1602 G N -0.257 108.631 108.800 0.146 0.000 2.318 1602 G HA2 -0.231 3.729 3.960 0.000 0.000 0.172 1602 G HA3 -0.231 3.729 3.960 0.000 0.000 0.172 1602 G C 0.834 175.800 174.900 0.110 0.000 1.002 1602 G CA 0.123 45.297 45.100 0.123 0.000 0.697 1602 G HN 0.256 nan 8.290 nan 0.000 0.483 1603 N N 0.594 119.356 118.700 0.104 0.000 2.177 1603 N HA 0.431 5.171 4.740 0.000 0.000 0.218 1603 N C 1.513 177.077 175.510 0.090 0.000 1.182 1603 N CA 1.621 54.725 53.050 0.089 0.000 0.882 1603 N CB 0.475 38.998 38.487 0.059 0.000 1.052 1603 N HN 1.411 nan 8.380 nan 0.000 0.519 1604 G N 1.451 110.314 108.800 0.106 0.000 2.582 1604 G HA2 -0.353 3.607 3.960 0.000 0.000 0.288 1604 G HA3 -0.353 3.607 3.960 0.000 0.000 0.288 1604 G C 0.799 175.595 174.900 -0.175 0.000 1.247 1604 G CA 0.471 45.631 45.100 0.100 0.000 0.972 1604 G HN 0.272 nan 8.290 nan 0.000 0.557 1605 M N 0.985 120.187 119.600 -0.663 0.000 2.618 1605 M HA 0.050 4.530 4.480 0.000 0.000 0.240 1605 M C 2.078 178.161 176.300 -0.362 0.000 1.123 1605 M CA 0.945 55.665 55.300 -0.967 0.000 1.060 1605 M CB -0.369 30.655 32.600 -2.627 0.000 1.535 1605 M HN 0.532 nan 8.290 nan 0.000 0.507 1606 N N 1.292 119.982 118.700 -0.016 0.000 2.443 1606 N HA -0.094 4.646 4.740 0.000 0.000 0.184 1606 N C 1.642 177.221 175.510 0.114 0.000 1.037 1606 N CA 1.081 54.288 53.050 0.261 0.000 0.896 1606 N CB -0.174 38.450 38.487 0.229 0.000 0.959 1606 N HN 0.335 nan 8.380 nan 0.000 0.442 1607 A N -0.102 122.687 122.820 -0.052 0.000 2.125 1607 A HA -0.109 4.211 4.320 0.000 0.000 0.219 1607 A C 0.152 177.537 177.584 -0.331 0.000 1.156 1607 A CA 0.613 52.492 52.037 -0.262 0.000 0.671 1607 A CB -0.161 18.518 19.000 -0.536 0.000 0.794 1607 A HN 0.346 nan 8.150 nan 0.000 0.459 1608 W N 0.048 121.332 121.300 -0.027 0.000 2.295 1608 W HA 0.346 5.006 4.660 0.000 0.000 0.333 1608 W C 1.068 177.657 176.519 0.117 0.000 0.990 1608 W CA -0.831 56.528 57.345 0.022 0.000 1.453 1608 W CB 0.938 30.381 29.460 -0.029 0.000 1.263 1608 W HN 0.061 nan 8.180 nan 0.000 0.380 1609 V N 4.518 124.552 119.914 0.199 0.000 2.453 1609 V HA -0.322 3.798 4.120 0.000 0.000 0.252 1609 V C 1.976 178.149 176.094 0.132 0.000 1.068 1609 V CA 3.031 65.414 62.300 0.139 0.000 1.070 1609 V CB -0.245 31.615 31.823 0.062 0.000 0.664 1609 V HN 0.524 nan 8.190 nan 0.000 0.461 1610 A N -1.072 121.852 122.820 0.173 0.000 1.930 1610 A HA -0.245 4.075 4.320 0.000 0.000 0.217 1610 A C 1.935 179.565 177.584 0.078 0.000 1.175 1610 A CA 1.800 53.905 52.037 0.115 0.000 0.627 1610 A CB -1.062 18.045 19.000 0.177 0.000 0.815 1610 A HN 0.882 nan 8.150 nan 0.000 0.443 1611 W N 0.566 121.872 121.300 0.010 0.000 2.355 1611 W HA -0.167 4.493 4.660 0.000 0.000 0.309 1611 W C 2.360 178.836 176.519 -0.072 0.000 1.206 1611 W CA 2.005 59.311 57.345 -0.064 0.000 1.284 1611 W CB -0.221 29.190 29.460 -0.082 0.000 1.145 1611 W HN 0.256 nan 8.180 nan 0.000 0.502 1612 R N 0.220 120.736 120.500 0.027 0.000 2.081 1612 R HA -0.182 4.158 4.340 0.000 0.000 0.235 1612 R C 2.061 178.186 176.300 -0.292 0.000 1.131 1612 R CA 1.923 57.891 56.100 -0.221 0.000 0.960 1612 R CB -0.484 29.861 30.300 0.074 0.000 0.856 1612 R HN 0.211 nan 8.270 nan 0.000 0.436 1613 N N 0.103 118.689 118.700 -0.190 0.000 2.106 1613 N HA -0.116 4.624 4.740 0.000 0.000 0.188 1613 N C 1.247 176.567 175.510 -0.317 0.000 1.029 1613 N CA 1.212 54.139 53.050 -0.206 0.000 0.848 1613 N CB -0.014 38.388 38.487 -0.143 0.000 1.007 1613 N HN 0.190 nan 8.380 nan 0.000 0.423 1614 R N -0.907 119.323 120.500 -0.449 0.000 2.476 1614 R HA 0.311 4.651 4.340 0.000 0.000 0.276 1614 R C 0.950 176.922 176.300 -0.548 0.000 0.941 1614 R CA 0.044 55.764 56.100 -0.634 0.000 1.088 1614 R CB 0.251 29.779 30.300 -1.287 0.000 1.216 1614 R HN 0.261 nan 8.270 nan 0.000 0.533 1615 c N 0.272 118.542 118.600 -0.551 0.000 2.426 1615 c HA 0.204 4.774 4.570 0.000 0.000 0.436 1615 c C 1.192 174.922 174.090 -0.600 0.000 1.380 1615 c CA -0.441 55.604 56.329 -0.473 0.000 2.446 1615 c CB 0.275 42.506 42.510 -0.465 0.000 2.794 1615 c HN 0.251 nan 8.230 nan 0.000 0.559 1616 K N 1.323 121.063 120.400 -1.101 0.000 2.491 1616 K HA 0.292 4.612 4.320 0.000 0.000 0.279 1616 K C 1.121 177.481 176.600 -0.400 0.000 1.026 1616 K CA 1.300 57.021 56.287 -0.943 0.000 1.070 1616 K CB -0.188 31.605 32.500 -1.179 0.000 0.887 1616 K HN 0.674 nan 8.250 nan 0.000 0.481 1617 G N 2.514 111.189 108.800 -0.208 0.000 2.162 1617 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 1617 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 1617 G C 0.166 175.021 174.900 -0.076 0.000 0.976 1617 G CA 0.769 45.804 45.100 -0.109 0.000 0.655 1617 G HN 0.862 nan 8.290 nan 0.000 0.533 1618 T N -3.093 111.419 114.554 -0.069 0.000 2.870 1618 T HA 0.592 4.942 4.350 0.000 0.000 0.277 1618 T C -0.183 174.541 174.700 0.039 0.000 1.000 1618 T CA 0.095 62.185 62.100 -0.016 0.000 0.982 1618 T CB 2.067 70.933 68.868 -0.003 0.000 1.249 1618 T HN -0.014 nan 8.240 nan 0.000 0.589 1619 D N 1.644 122.076 120.400 0.053 0.000 2.619 1619 D HA 0.094 4.734 4.640 0.000 0.000 0.224 1619 D C 1.764 178.145 176.300 0.136 0.000 1.133 1619 D CA -0.350 53.689 54.000 0.065 0.000 1.017 1619 D CB -0.054 40.758 40.800 0.020 0.000 1.077 1619 D HN 0.508 nan 8.370 nan 0.000 0.503 1620 V N 1.296 121.338 119.914 0.214 0.000 2.828 1620 V HA -0.261 3.859 4.120 0.000 0.000 0.260 1620 V C 2.180 178.488 176.094 0.357 0.000 1.101 1620 V CA 1.488 64.028 62.300 0.400 0.000 1.123 1620 V CB -0.741 31.273 31.823 0.317 0.000 0.704 1620 V HN 0.277 nan 8.190 nan 0.000 0.493 1621 Q N 1.981 121.899 119.800 0.197 0.000 2.135 1621 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 1621 Q C 2.172 178.239 176.000 0.111 0.000 0.981 1621 Q CA 2.458 58.349 55.803 0.147 0.000 0.856 1621 Q CB -0.909 27.882 28.738 0.090 0.000 0.902 1621 Q HN 0.712 nan 8.270 nan 0.000 0.425 1622 A N -0.481 122.355 122.820 0.027 0.000 1.986 1622 A HA -0.196 4.124 4.320 0.000 0.000 0.220 1622 A C 1.697 179.189 177.584 -0.153 0.000 1.171 1622 A CA 1.501 53.468 52.037 -0.117 0.000 0.640 1622 A CB -1.289 17.558 19.000 -0.255 0.000 0.811 1622 A HN 0.699 nan 8.150 nan 0.000 0.451 1623 W N 0.061 121.416 121.300 0.092 0.000 2.525 1623 W HA 0.032 4.692 4.660 0.000 0.000 0.259 1623 W C 1.696 178.264 176.519 0.082 0.000 1.253 1623 W CA 0.964 58.374 57.345 0.108 0.000 1.262 1623 W CB -0.175 29.372 29.460 0.145 0.000 1.122 1623 W HN 0.536 nan 8.180 nan 0.000 0.607 1624 I N -2.284 118.420 120.570 0.224 0.000 4.082 1624 I HA 0.329 4.499 4.170 0.000 0.000 0.337 1624 I C 0.742 176.908 176.117 0.082 0.000 1.352 1624 I CA -0.538 60.852 61.300 0.149 0.000 1.097 1624 I CB -0.244 37.841 38.000 0.142 0.000 1.048 1624 I HN -0.359 nan 8.210 nan 0.000 0.393 1625 R N 2.388 122.919 120.500 0.052 0.000 2.679 1625 R HA 0.244 4.584 4.340 0.000 0.000 0.268 1625 R C 1.234 177.545 176.300 0.019 0.000 1.044 1625 R CA 0.899 57.013 56.100 0.022 0.000 1.105 1625 R CB 0.122 30.417 30.300 -0.009 0.000 0.989 1625 R HN 0.542 nan 8.270 nan 0.000 0.447 1626 G N 0.751 109.561 108.800 0.016 0.000 2.234 1626 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 1626 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 1626 G C 0.941 175.853 174.900 0.020 0.000 0.987 1626 G CA 0.408 45.517 45.100 0.014 0.000 0.625 1626 G HN 0.624 nan 8.290 nan 0.000 0.532 1627 c N 0.365 118.982 118.600 0.029 0.000 2.512 1627 c HA 0.294 4.864 4.570 0.000 0.000 0.276 1627 c C 2.094 176.200 174.090 0.026 0.000 1.368 1627 c CA 0.815 57.162 56.329 0.029 0.000 1.755 1627 c CB -0.729 41.804 42.510 0.039 0.000 2.008 1627 c HN 0.716 nan 8.230 nan 0.000 0.511 1628 R N 0.452 120.967 120.500 0.026 0.000 3.984 1628 R HA -0.240 4.100 4.340 0.000 0.000 0.323 1628 R C 0.564 176.878 176.300 0.023 0.000 1.258 1628 R CA 0.789 56.903 56.100 0.023 0.000 0.998 1628 R CB -2.376 27.934 30.300 0.018 0.000 1.389 1628 R HN 0.745 nan 8.270 nan 0.000 0.565 1629 L N 0.000 121.238 121.223 0.026 0.000 2.949 1629 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1629 L CA 0.000 54.854 54.840 0.023 0.000 0.813 1629 L CB 0.000 42.074 42.059 0.026 0.000 0.961 1629 L HN 0.000 nan 8.230 nan 0.000 0.502