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 2b3r_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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FIMVMHIKDL VTEDGADPNP YVKTYLLPDT HKTSKRKTKI SRKTRNPTFN DATA SEQUENCE EMLVYSGYSK ETLRQRELQL SVLSAESLRE NFFLGGITLP LKDFNLSKET DATA SEQUENCE VKWYQLTA 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.926 174.900 0.044 0.000 0.946 -2 G CA 0.000 45.147 45.100 0.078 0.000 0.502 1385 A N -1.161 121.733 122.820 0.122 0.000 2.515 1385 A HA 0.882 5.201 4.320 -0.000 0.000 0.298 1385 A C -1.378 176.442 177.584 0.392 0.000 1.059 1385 A CA -0.483 51.695 52.037 0.234 0.000 0.698 1385 A CB 2.066 21.171 19.000 0.174 0.000 1.289 1385 A HN 2.079 nan 8.150 nan 0.000 0.404 1386 V N 1.798 121.941 119.914 0.381 0.000 2.540 1386 V HA 0.605 4.725 4.120 -0.000 0.000 0.302 1386 V C -0.314 175.808 176.094 0.046 0.000 1.035 1386 V CA -0.686 61.743 62.300 0.216 0.000 0.873 1386 V CB 1.575 33.470 31.823 0.121 0.000 0.992 1386 V HN 0.892 nan 8.190 nan 0.000 0.428 1387 K N 7.004 127.072 120.400 -0.552 0.000 2.264 1387 K HA 0.584 4.904 4.320 -0.000 0.000 0.277 1387 K C -1.185 175.215 176.600 -0.333 0.000 1.067 1387 K CA -0.458 55.279 56.287 -0.916 0.000 0.900 1387 K CB 0.694 32.035 32.500 -1.931 0.000 1.124 1387 K HN 0.724 nan 8.250 nan 0.000 0.469 1388 L N 1.612 122.799 121.223 -0.060 0.000 2.304 1388 L HA 0.485 4.825 4.340 -0.000 0.000 0.268 1388 L C -0.201 176.697 176.870 0.046 0.000 1.010 1388 L CA -1.042 53.817 54.840 0.030 0.000 0.813 1388 L CB 2.008 44.126 42.059 0.099 0.000 1.315 1388 L HN 0.539 nan 8.230 nan 0.000 0.445 1389 S N 0.501 116.217 115.700 0.028 0.000 2.672 1389 S HA 0.639 5.109 4.470 -0.000 0.000 0.291 1389 S C -1.205 173.403 174.600 0.014 0.000 1.145 1389 S CA -0.464 57.756 58.200 0.034 0.000 1.013 1389 S CB 1.309 64.515 63.200 0.011 0.000 1.017 1389 S HN 0.266 nan 8.310 nan 0.000 0.487 1390 V N 5.077 124.994 119.914 0.006 0.000 2.407 1390 V HA 0.757 4.877 4.120 -0.000 0.000 0.291 1390 V C -0.059 176.035 176.094 0.001 0.000 1.018 1390 V CA -0.445 61.791 62.300 -0.106 0.000 0.842 1390 V CB 1.182 32.691 31.823 -0.523 0.000 0.996 1390 V HN 0.970 nan 8.190 nan 0.000 0.426 1391 S N 4.386 120.139 115.700 0.088 0.000 2.661 1391 S HA 0.850 5.320 4.470 -0.000 0.000 0.285 1391 S C -1.443 173.351 174.600 0.324 0.000 1.138 1391 S CA -0.804 57.498 58.200 0.171 0.000 0.855 1391 S CB 2.427 65.695 63.200 0.113 0.000 1.136 1391 S HN 0.659 nan 8.310 nan 0.000 0.484 1392 Y N 0.324 120.732 120.300 0.181 0.000 2.470 1392 Y HA 0.751 5.300 4.550 -0.000 0.000 0.341 1392 Y C -0.606 175.425 175.900 0.219 0.000 1.021 1392 Y CA -0.535 57.684 58.100 0.199 0.000 1.025 1392 Y CB 1.664 40.180 38.460 0.093 0.000 1.266 1392 Y HN 1.047 nan 8.280 nan 0.000 0.448 1393 R N 3.857 124.288 120.500 -0.115 0.000 2.629 1393 R HA 0.261 4.601 4.340 -0.000 0.000 0.266 1393 R C -0.978 175.229 176.300 -0.155 0.000 1.051 1393 R CA -0.569 55.530 56.100 -0.002 0.000 0.895 1393 R CB 1.204 31.578 30.300 0.122 0.000 1.246 1393 R HN 0.973 nan 8.270 nan 0.000 0.459 1394 N N 1.562 120.222 118.700 -0.066 0.000 2.702 1394 N HA -0.228 4.511 4.740 -0.000 0.000 0.255 1394 N C 0.511 175.931 175.510 -0.149 0.000 0.983 1394 N CA 1.670 54.688 53.050 -0.053 0.000 0.768 1394 N CB -1.099 37.385 38.487 -0.005 0.000 0.918 1394 N HN 1.042 nan 8.380 nan 0.000 0.540 1395 G N -1.975 106.662 108.800 -0.273 0.000 2.168 1395 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 1395 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 1395 G C 0.050 174.685 174.900 -0.442 0.000 0.997 1395 G CA 0.885 45.855 45.100 -0.217 0.000 0.708 1395 G HN 0.574 nan 8.290 nan 0.000 0.520 1396 T N 0.272 114.346 114.554 -0.800 0.000 2.812 1396 T HA 0.547 4.897 4.350 -0.000 0.000 0.282 1396 T C -0.298 173.916 174.700 -0.810 0.000 0.990 1396 T CA -0.504 61.191 62.100 -0.675 0.000 0.960 1396 T CB 2.106 70.565 68.868 -0.682 0.000 0.948 1396 T HN 0.608 nan 8.240 nan 0.000 0.438 1397 L N 4.495 125.488 121.223 -0.383 0.000 2.281 1397 L HA 0.620 4.959 4.340 -0.000 0.000 0.285 1397 L C -1.480 175.201 176.870 -0.316 0.000 1.074 1397 L CA -0.146 54.641 54.840 -0.089 0.000 0.817 1397 L CB -0.233 41.885 42.059 0.098 0.000 1.168 1397 L HN 0.489 nan 8.230 nan 0.000 0.434 1398 F N 6.292 126.246 119.950 0.006 0.000 2.427 1398 F HA 0.503 5.030 4.527 -0.000 0.000 0.346 1398 F C -0.117 175.661 175.800 -0.037 0.000 1.120 1398 F CA -0.745 57.239 58.000 -0.026 0.000 1.033 1398 F CB 1.232 40.206 39.000 -0.044 0.000 1.126 1398 F HN 0.160 nan 8.300 nan 0.000 0.462 1399 I N 4.934 125.565 120.570 0.102 0.000 2.405 1399 I HA 0.272 4.441 4.170 -0.000 0.000 0.280 1399 I C -0.378 175.750 176.117 0.019 0.000 1.027 1399 I CA -0.735 60.580 61.300 0.024 0.000 1.161 1399 I CB 1.198 39.202 38.000 0.007 0.000 1.300 1399 I HN 0.667 nan 8.210 nan 0.000 0.463 1400 M N 7.515 127.129 119.600 0.023 0.000 2.084 1400 M HA 0.398 4.878 4.480 -0.000 0.000 0.351 1400 M C -1.057 175.243 176.300 0.001 0.000 1.240 1400 M CA -0.283 55.026 55.300 0.016 0.000 1.083 1400 M CB 0.841 33.452 32.600 0.018 0.000 1.593 1400 M HN 0.244 nan 8.290 nan 0.000 0.463 1401 V N 8.076 127.991 119.914 0.000 0.000 2.372 1401 V HA 0.141 4.261 4.120 -0.000 0.000 0.261 1401 V C 0.780 176.936 176.094 0.104 0.000 1.055 1401 V CA -0.086 62.222 62.300 0.012 0.000 0.930 1401 V CB 0.369 32.156 31.823 -0.062 0.000 1.031 1401 V HN 1.084 nan 8.190 nan 0.000 0.479 1402 M N 3.932 123.575 119.600 0.072 0.000 2.121 1402 M HA 0.207 4.687 4.480 -0.000 0.000 0.250 1402 M C 0.759 177.217 176.300 0.264 0.000 1.120 1402 M CA 1.233 56.613 55.300 0.133 0.000 1.141 1402 M CB -0.005 32.636 32.600 0.068 0.000 1.254 1402 M HN 0.883 nan 8.290 nan 0.000 0.433 1403 H N -1.598 117.466 119.070 -0.011 0.000 2.966 1403 H HA 0.674 5.230 4.556 -0.000 0.000 0.330 1403 H C -1.532 173.876 175.328 0.134 0.000 1.292 1403 H CA -1.157 54.926 56.048 0.058 0.000 1.127 1403 H CB 1.654 31.440 29.762 0.040 0.000 1.863 1403 H HN 0.258 nan 8.280 nan 0.000 0.543 1404 I N 0.871 121.589 120.570 0.247 0.000 2.769 1404 I HA 0.346 4.515 4.170 -0.000 0.000 0.298 1404 I C -0.834 175.443 176.117 0.266 0.000 1.128 1404 I CA -0.867 60.589 61.300 0.261 0.000 1.031 1404 I CB 2.728 40.879 38.000 0.251 0.000 1.235 1404 I HN 0.641 nan 8.210 nan 0.000 0.423 1405 K N 2.588 123.140 120.400 0.253 0.000 2.435 1405 K HA 0.547 4.866 4.320 -0.000 0.000 0.251 1405 K C -1.198 175.441 176.600 0.065 0.000 0.954 1405 K CA -0.690 55.678 56.287 0.135 0.000 0.820 1405 K CB 1.891 34.433 32.500 0.070 0.000 1.292 1405 K HN 0.462 nan 8.250 nan 0.000 0.436 1406 D N 0.752 121.175 120.400 0.038 0.000 2.746 1406 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 1406 D C -0.523 175.795 176.300 0.030 0.000 1.129 1406 D CA 0.829 54.842 54.000 0.020 0.000 0.691 1406 D CB -1.224 39.572 40.800 -0.007 0.000 1.077 1406 D HN 0.500 nan 8.370 nan 0.000 0.432 1407 L N -0.423 120.824 121.223 0.040 0.000 2.436 1407 L HA 0.528 4.868 4.340 -0.000 0.000 0.265 1407 L C 0.837 177.732 176.870 0.041 0.000 1.168 1407 L CA -0.205 54.655 54.840 0.035 0.000 0.815 1407 L CB 1.367 43.445 42.059 0.032 0.000 1.109 1407 L HN -0.030 nan 8.230 nan 0.000 0.462 1408 V N 0.882 120.826 119.914 0.050 0.000 3.049 1408 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 1408 V C -0.333 175.825 176.094 0.107 0.000 1.148 1408 V CA -0.227 62.112 62.300 0.066 0.000 0.990 1408 V CB 2.811 34.663 31.823 0.049 0.000 1.039 1408 V HN 0.953 nan 8.190 nan 0.000 0.430 1409 T N 0.704 115.327 114.554 0.116 0.000 2.926 1409 T HA 0.564 4.914 4.350 -0.000 0.000 0.289 1409 T C 0.310 175.045 174.700 0.058 0.000 1.054 1409 T CA -0.578 61.611 62.100 0.149 0.000 1.015 1409 T CB 1.944 70.938 68.868 0.211 0.000 1.167 1409 T HN 0.549 nan 8.240 nan 0.000 0.526 1410 E N 0.808 121.006 120.200 -0.003 0.000 2.122 1410 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 1410 E C 1.340 177.922 176.600 -0.032 0.000 0.977 1410 E CA 1.136 57.518 56.400 -0.030 0.000 0.820 1410 E CB -0.198 29.459 29.700 -0.071 0.000 0.770 1410 E HN 0.885 nan 8.360 nan 0.000 0.462 1411 D N -1.018 119.354 120.400 -0.046 0.000 2.328 1411 D HA 0.081 4.721 4.640 -0.000 0.000 0.226 1411 D C 1.312 177.615 176.300 0.005 0.000 1.066 1411 D CA 0.700 54.684 54.000 -0.027 0.000 0.861 1411 D CB 0.034 40.809 40.800 -0.042 0.000 0.912 1411 D HN 0.166 nan 8.370 nan 0.000 0.521 1412 G N -0.200 108.612 108.800 0.020 0.000 2.245 1412 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 1412 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 1412 G C 0.625 175.554 174.900 0.047 0.000 0.985 1412 G CA 0.348 45.467 45.100 0.032 0.000 0.625 1412 G HN 0.890 nan 8.290 nan 0.000 0.536 1413 A N 0.091 122.945 122.820 0.057 0.000 2.407 1413 A HA 0.516 4.835 4.320 -0.000 0.000 0.248 1413 A C 0.235 177.878 177.584 0.098 0.000 1.082 1413 A CA 0.348 52.428 52.037 0.072 0.000 0.785 1413 A CB 0.247 19.294 19.000 0.079 0.000 1.020 1413 A HN 0.283 nan 8.150 nan 0.000 0.489 1414 D N 2.451 122.898 120.400 0.080 0.000 2.417 1414 D HA 0.327 4.967 4.640 -0.000 0.000 0.250 1414 D C -1.758 174.599 176.300 0.096 0.000 1.166 1414 D CA -0.431 53.614 54.000 0.076 0.000 0.881 1414 D CB 0.737 41.567 40.800 0.051 0.000 1.164 1414 D HN 0.355 nan 8.370 nan 0.000 0.467 1415 P HA 0.231 nan 4.420 nan 0.000 0.279 1415 P C -0.733 176.584 177.300 0.028 0.000 1.276 1415 P CA -0.663 62.471 63.100 0.056 0.000 0.801 1415 P CB 0.992 32.703 31.700 0.019 0.000 1.127 1416 N N 0.865 119.568 118.700 0.005 0.000 2.918 1416 N HA 0.229 4.969 4.740 -0.000 0.000 0.270 1416 N C -2.392 173.177 175.510 0.097 0.000 1.536 1416 N CA -1.218 51.863 53.050 0.052 0.000 0.877 1416 N CB 0.716 39.236 38.487 0.055 0.000 1.190 1416 N HN 0.346 nan 8.380 nan 0.000 0.492 1417 P HA 0.066 nan 4.420 nan 0.000 0.271 1417 P C -1.009 176.506 177.300 0.359 0.000 1.218 1417 P CA 0.181 63.366 63.100 0.142 0.000 0.780 1417 P CB 0.482 32.259 31.700 0.128 0.000 0.901 1418 Y N -0.415 119.916 120.300 0.051 0.000 2.571 1418 Y HA 0.657 5.206 4.550 -0.000 0.000 0.341 1418 Y C -1.473 174.290 175.900 -0.229 0.000 1.076 1418 Y CA -1.593 56.459 58.100 -0.080 0.000 1.029 1418 Y CB 0.613 39.036 38.460 -0.062 0.000 1.308 1418 Y HN 0.090 nan 8.280 nan 0.000 0.461 1419 V N 2.764 122.452 119.914 -0.376 0.000 2.547 1419 V HA 0.555 4.674 4.120 -0.000 0.000 0.299 1419 V C -0.592 175.393 176.094 -0.182 0.000 1.040 1419 V CA -0.883 61.197 62.300 -0.367 0.000 0.913 1419 V CB 1.583 33.125 31.823 -0.468 0.000 0.992 1419 V HN 0.810 nan 8.190 nan 0.000 0.449 1420 K N 2.582 122.892 120.400 -0.150 0.000 2.427 1420 K HA 0.745 5.064 4.320 -0.000 0.000 0.252 1420 K C -0.718 175.844 176.600 -0.063 0.000 0.931 1420 K CA -0.385 55.859 56.287 -0.072 0.000 0.793 1420 K CB 2.204 34.713 32.500 0.016 0.000 1.211 1420 K HN 0.888 nan 8.250 nan 0.000 0.426 1421 T N -0.425 114.063 114.554 -0.110 0.000 2.916 1421 T HA 0.558 4.908 4.350 -0.000 0.000 0.292 1421 T C -1.089 173.529 174.700 -0.136 0.000 1.064 1421 T CA -0.636 61.447 62.100 -0.029 0.000 1.011 1421 T CB 0.912 69.804 68.868 0.040 0.000 1.152 1421 T HN 0.479 nan 8.240 nan 0.000 0.510 1422 Y N -0.365 119.976 120.300 0.068 0.000 2.534 1422 Y HA 0.622 5.171 4.550 -0.000 0.000 0.345 1422 Y C -1.110 174.723 175.900 -0.111 0.000 1.031 1422 Y CA -1.340 56.781 58.100 0.036 0.000 1.022 1422 Y CB 2.207 40.680 38.460 0.023 0.000 1.292 1422 Y HN 0.606 nan 8.280 nan 0.000 0.459 1423 L N 4.476 125.670 121.223 -0.049 0.000 2.297 1423 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 1423 L C -1.174 175.638 176.870 -0.096 0.000 1.040 1423 L CA -0.336 54.330 54.840 -0.290 0.000 0.867 1423 L CB 0.075 41.706 42.059 -0.713 0.000 1.244 1423 L HN 0.452 nan 8.230 nan 0.000 0.433 1424 L N 6.670 127.859 121.223 -0.056 0.000 2.292 1424 L HA 0.510 4.849 4.340 -0.000 0.000 0.284 1424 L C -1.934 174.918 176.870 -0.030 0.000 1.065 1424 L CA -1.792 53.033 54.840 -0.026 0.000 0.806 1424 L CB 1.126 43.170 42.059 -0.026 0.000 1.175 1424 L HN 0.401 nan 8.230 nan 0.000 0.431 1425 P HA 0.023 nan 4.420 nan 0.000 0.275 1425 P C -1.065 176.264 177.300 0.048 0.000 1.228 1425 P CA -0.332 62.773 63.100 0.008 0.000 0.786 1425 P CB 1.244 32.949 31.700 0.008 0.000 0.927 1426 D N 1.946 122.385 120.400 0.064 0.000 2.500 1426 D HA 0.053 4.693 4.640 -0.000 0.000 0.219 1426 D C 1.478 177.854 176.300 0.127 0.000 1.137 1426 D CA -0.153 53.929 54.000 0.137 0.000 0.946 1426 D CB 0.113 41.014 40.800 0.167 0.000 1.022 1426 D HN 0.269 nan 8.370 nan 0.000 0.518 1427 T N 0.049 114.686 114.554 0.138 0.000 2.746 1427 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 1427 T C 1.529 176.222 174.700 -0.012 0.000 1.039 1427 T CA 1.093 63.212 62.100 0.032 0.000 1.142 1427 T CB -0.355 68.497 68.868 -0.027 0.000 0.866 1427 T HN 0.481 nan 8.240 nan 0.000 0.444 1428 H N 1.460 120.570 119.070 0.066 0.000 2.547 1428 H HA 0.180 4.736 4.556 -0.000 0.000 0.266 1428 H C 0.377 175.746 175.328 0.068 0.000 0.988 1428 H CA 0.350 56.430 56.048 0.053 0.000 1.147 1428 H CB 0.109 29.897 29.762 0.044 0.000 1.365 1428 H HN 0.228 nan 8.280 nan 0.000 0.589 1429 K N 0.616 121.132 120.400 0.193 0.000 3.150 1429 K HA -0.152 4.167 4.320 -0.000 0.000 0.267 1429 K C 0.535 177.246 176.600 0.184 0.000 1.028 1429 K CA 0.799 57.183 56.287 0.161 0.000 0.753 1429 K CB -2.187 30.375 32.500 0.103 0.000 1.288 1429 K HN 0.438 nan 8.250 nan 0.000 0.473 1430 T N -1.771 112.915 114.554 0.220 0.000 3.403 1430 T HA 0.087 4.437 4.350 -0.000 0.000 0.308 1430 T C 0.798 175.613 174.700 0.193 0.000 0.952 1430 T CA 0.532 62.737 62.100 0.174 0.000 0.970 1430 T CB 0.130 69.077 68.868 0.132 0.000 1.189 1430 T HN 0.271 nan 8.240 nan 0.000 0.528 1431 S N 0.103 115.963 115.700 0.266 0.000 2.605 1431 S HA 0.314 4.784 4.470 -0.000 0.000 0.217 1431 S C 0.702 175.380 174.600 0.131 0.000 0.958 1431 S CA -0.415 57.989 58.200 0.340 0.000 0.919 1431 S CB -0.218 63.161 63.200 0.298 0.000 0.780 1431 S HN 0.203 nan 8.310 nan 0.000 0.507 1432 K N 2.439 122.778 120.400 -0.102 0.000 2.416 1432 K HA 0.181 4.501 4.320 -0.000 0.000 0.283 1432 K C -0.466 175.969 176.600 -0.276 0.000 1.037 1432 K CA 0.205 56.199 56.287 -0.489 0.000 0.995 1432 K CB 0.354 32.662 32.500 -0.320 0.000 0.938 1432 K HN 0.284 nan 8.250 nan 0.000 0.475 1433 R N 3.164 123.481 120.500 -0.305 0.000 2.725 1433 R HA 0.404 4.744 4.340 -0.000 0.000 0.277 1433 R C -0.705 175.483 176.300 -0.187 0.000 0.987 1433 R CA -0.785 55.166 56.100 -0.248 0.000 0.901 1433 R CB 2.037 32.140 30.300 -0.328 0.000 1.207 1433 R HN 0.761 nan 8.270 nan 0.000 0.463 1434 K N -1.273 119.041 120.400 -0.143 0.000 2.546 1434 K HA 0.400 4.719 4.320 -0.000 0.000 0.264 1434 K C -0.448 176.094 176.600 -0.096 0.000 0.937 1434 K CA -0.773 55.464 56.287 -0.085 0.000 0.833 1434 K CB 1.746 34.243 32.500 -0.005 0.000 1.378 1434 K HN 0.579 nan 8.250 nan 0.000 0.432 1435 T N -0.563 113.923 114.554 -0.114 0.000 2.810 1435 T HA 0.334 4.683 4.350 -0.000 0.000 0.277 1435 T C 0.205 174.883 174.700 -0.035 0.000 0.973 1435 T CA -0.687 61.337 62.100 -0.127 0.000 0.949 1435 T CB 0.721 69.365 68.868 -0.373 0.000 1.075 1435 T HN 0.592 nan 8.240 nan 0.000 0.537 1436 K N -0.156 120.269 120.400 0.042 0.000 2.132 1436 K HA 0.400 4.719 4.320 -0.000 0.000 0.240 1436 K C -0.124 176.573 176.600 0.162 0.000 1.036 1436 K CA -0.421 55.907 56.287 0.068 0.000 0.888 1436 K CB 0.218 32.777 32.500 0.098 0.000 1.071 1436 K HN 0.481 nan 8.250 nan 0.000 0.502 1437 I N 0.648 121.284 120.570 0.111 0.000 2.365 1437 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 1437 I C 0.202 176.436 176.117 0.195 0.000 1.004 1437 I CA -0.171 61.233 61.300 0.172 0.000 1.311 1437 I CB 1.665 39.687 38.000 0.036 0.000 1.401 1437 I HN 0.380 nan 8.210 nan 0.000 0.491 1438 S N 6.427 122.279 115.700 0.253 0.000 2.442 1438 S HA 0.414 4.884 4.470 -0.000 0.000 0.297 1438 S C -0.118 174.517 174.600 0.058 0.000 1.131 1438 S CA -0.911 57.337 58.200 0.079 0.000 1.092 1438 S CB 0.397 63.529 63.200 -0.113 0.000 0.998 1438 S HN 0.382 nan 8.310 nan 0.000 0.478 1439 R N 3.625 124.141 120.500 0.025 0.000 2.441 1439 R HA 0.218 4.558 4.340 -0.000 0.000 0.284 1439 R C 0.022 176.332 176.300 0.016 0.000 1.070 1439 R CA -0.457 55.657 56.100 0.025 0.000 1.047 1439 R CB 0.221 30.532 30.300 0.017 0.000 1.016 1439 R HN 0.646 nan 8.270 nan 0.000 0.477 1440 K N 0.912 121.328 120.400 0.027 0.000 4.462 1440 K HA -0.220 4.099 4.320 -0.000 0.000 0.278 1440 K C -0.067 176.544 176.600 0.018 0.000 0.789 1440 K CA 1.075 57.379 56.287 0.027 0.000 0.765 1440 K CB -1.180 31.335 32.500 0.025 0.000 1.839 1440 K HN 0.892 nan 8.250 nan 0.000 0.418 1441 T N -1.063 113.502 114.554 0.018 0.000 2.886 1441 T HA 0.532 4.881 4.350 -0.000 0.000 0.330 1441 T C 0.050 174.761 174.700 0.018 0.000 1.488 1441 T CA -0.827 61.279 62.100 0.009 0.000 1.054 1441 T CB 1.028 69.885 68.868 -0.017 0.000 1.348 1441 T HN 0.409 nan 8.240 nan 0.000 0.489 1442 R N 1.561 122.075 120.500 0.022 0.000 2.437 1442 R HA 0.358 4.698 4.340 -0.000 0.000 0.257 1442 R C -0.079 176.245 176.300 0.040 0.000 0.927 1442 R CA 0.040 56.160 56.100 0.034 0.000 1.078 1442 R CB 0.298 30.620 30.300 0.036 0.000 1.161 1442 R HN 0.450 nan 8.270 nan 0.000 0.529 1443 N N 1.340 120.057 118.700 0.028 0.000 2.723 1443 N HA 0.141 4.880 4.740 -0.000 0.000 0.290 1443 N C -2.720 172.792 175.510 0.003 0.000 1.882 1443 N CA -1.083 51.997 53.050 0.050 0.000 0.851 1443 N CB 1.340 39.862 38.487 0.058 0.000 1.234 1443 N HN 0.022 nan 8.380 nan 0.000 0.491 1444 P HA 0.157 nan 4.420 nan 0.000 0.277 1444 P C -0.558 176.543 177.300 -0.332 0.000 1.240 1444 P CA -0.015 62.916 63.100 -0.282 0.000 0.798 1444 P CB 1.353 32.769 31.700 -0.473 0.000 0.979 1445 T N 2.695 117.013 114.554 -0.394 0.000 2.779 1445 T HA 0.379 4.729 4.350 -0.000 0.000 0.280 1445 T C 0.302 174.743 174.700 -0.432 0.000 0.987 1445 T CA 0.107 62.059 62.100 -0.248 0.000 0.966 1445 T CB 0.468 69.249 68.868 -0.144 0.000 0.933 1445 T HN 0.204 nan 8.240 nan 0.000 0.442 1446 F N 1.429 121.412 119.950 0.055 0.000 2.532 1446 F HA 0.310 4.837 4.527 -0.000 0.000 0.278 1446 F C 1.437 177.246 175.800 0.014 0.000 0.975 1446 F CA -0.504 57.514 58.000 0.030 0.000 1.292 1446 F CB -0.453 38.563 39.000 0.026 0.000 1.112 1446 F HN 0.558 nan 8.300 nan 0.000 0.703 1447 N N 1.323 120.150 118.700 0.210 0.000 2.714 1447 N HA -0.203 4.537 4.740 -0.000 0.000 0.253 1447 N C -0.920 174.648 175.510 0.096 0.000 1.024 1447 N CA 0.275 53.390 53.050 0.109 0.000 0.726 1447 N CB -0.977 37.541 38.487 0.053 0.000 0.908 1447 N HN 0.442 nan 8.380 nan 0.000 0.542 1448 E N 0.362 120.628 120.200 0.109 0.000 2.222 1448 E HA 0.408 4.758 4.350 -0.000 0.000 0.267 1448 E C -0.624 175.986 176.600 0.018 0.000 0.884 1448 E CA -0.866 55.567 56.400 0.055 0.000 0.764 1448 E CB 1.604 31.334 29.700 0.049 0.000 1.169 1448 E HN 0.111 nan 8.360 nan 0.000 0.413 1449 M N 4.056 123.662 119.600 0.010 0.000 2.129 1449 M HA 0.316 4.796 4.480 -0.000 0.000 0.348 1449 M C -1.738 174.545 176.300 -0.029 0.000 1.116 1449 M CA -0.225 55.085 55.300 0.018 0.000 1.022 1449 M CB 0.441 33.077 32.600 0.061 0.000 1.599 1449 M HN 0.395 nan 8.290 nan 0.000 0.449 1450 L N 5.786 126.970 121.223 -0.066 0.000 2.289 1450 L HA 0.658 4.998 4.340 -0.000 0.000 0.285 1450 L C -0.846 175.885 176.870 -0.233 0.000 1.049 1450 L CA -1.023 53.706 54.840 -0.184 0.000 0.804 1450 L CB 1.259 43.197 42.059 -0.201 0.000 1.195 1450 L HN 0.427 nan 8.230 nan 0.000 0.428 1451 V N 3.181 122.875 119.914 -0.368 0.000 2.555 1451 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 1451 V C -1.048 174.711 176.094 -0.558 0.000 1.038 1451 V CA -0.565 61.496 62.300 -0.397 0.000 0.887 1451 V CB 1.744 33.400 31.823 -0.278 0.000 0.991 1451 V HN 0.452 nan 8.190 nan 0.000 0.434 1452 Y N 2.487 122.647 120.300 -0.232 0.000 2.426 1452 Y HA 0.503 5.053 4.550 -0.000 0.000 0.325 1452 Y C 0.612 176.477 175.900 -0.057 0.000 0.989 1452 Y CA -0.502 57.536 58.100 -0.103 0.000 1.284 1452 Y CB 1.972 40.334 38.460 -0.162 0.000 1.104 1452 Y HN 0.725 nan 8.280 nan 0.000 0.481 1453 S N 0.308 116.066 115.700 0.097 0.000 2.722 1453 S HA 0.767 5.237 4.470 -0.000 0.000 0.292 1453 S C 0.985 175.612 174.600 0.044 0.000 1.135 1453 S CA -0.225 57.983 58.200 0.013 0.000 1.003 1453 S CB 1.706 64.850 63.200 -0.093 0.000 1.067 1453 S HN 1.224 nan 8.310 nan 0.000 0.546 1454 G N -0.659 108.126 108.800 -0.025 0.000 2.176 1454 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 1454 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 1454 G C -0.364 174.433 174.900 -0.171 0.000 0.979 1454 G CA 0.175 45.195 45.100 -0.133 0.000 0.641 1454 G HN 0.711 nan 8.290 nan 0.000 0.530 1455 Y N 2.015 122.340 120.300 0.042 0.000 2.323 1455 Y HA 0.576 5.126 4.550 -0.000 0.000 0.331 1455 Y C 1.093 177.082 175.900 0.149 0.000 1.092 1455 Y CA -0.260 57.885 58.100 0.075 0.000 1.150 1455 Y CB 1.597 40.094 38.460 0.062 0.000 1.200 1455 Y HN 0.345 nan 8.280 nan 0.000 0.472 1456 S N 1.635 117.473 115.700 0.229 0.000 2.652 1456 S HA 0.301 4.771 4.470 -0.000 0.000 0.270 1456 S C 0.801 175.433 174.600 0.053 0.000 1.243 1456 S CA -0.878 57.418 58.200 0.161 0.000 0.999 1456 S CB 1.406 64.660 63.200 0.089 0.000 0.973 1456 S HN 0.761 nan 8.310 nan 0.000 0.544 1457 K N 0.600 120.937 120.400 -0.105 0.000 2.097 1457 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 1457 K C 2.144 178.682 176.600 -0.103 0.000 1.049 1457 K CA 1.511 57.647 56.287 -0.252 0.000 0.933 1457 K CB -0.210 32.104 32.500 -0.309 0.000 0.717 1457 K HN 0.835 nan 8.250 nan 0.000 0.442 1458 E N 0.515 120.691 120.200 -0.040 0.000 2.058 1458 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 1458 E C 1.574 178.178 176.600 0.007 0.000 0.997 1458 E CA 1.652 58.044 56.400 -0.012 0.000 0.801 1458 E CB 0.113 29.816 29.700 0.005 0.000 0.746 1458 E HN 0.185 nan 8.360 nan 0.000 0.450 1459 T N 1.482 116.060 114.554 0.040 0.000 2.708 1459 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 1459 T C 1.890 176.618 174.700 0.048 0.000 1.037 1459 T CA 1.098 63.246 62.100 0.079 0.000 1.146 1459 T CB -0.206 68.764 68.868 0.169 0.000 0.865 1459 T HN 0.166 nan 8.240 nan 0.000 0.435 1460 L N 0.539 121.769 121.223 0.012 0.000 2.187 1460 L HA -0.096 4.244 4.340 -0.000 0.000 0.213 1460 L C 2.734 179.566 176.870 -0.063 0.000 1.100 1460 L CA 1.269 56.064 54.840 -0.075 0.000 0.765 1460 L CB -0.502 41.481 42.059 -0.126 0.000 0.904 1460 L HN 0.198 nan 8.230 nan 0.000 0.437 1461 R N -0.442 120.034 120.500 -0.040 0.000 2.235 1461 R HA -0.082 4.257 4.340 -0.000 0.000 0.213 1461 R C 1.413 177.706 176.300 -0.012 0.000 1.059 1461 R CA 0.522 56.609 56.100 -0.022 0.000 0.997 1461 R CB 0.011 30.300 30.300 -0.019 0.000 0.884 1461 R HN 0.386 nan 8.270 nan 0.000 0.462 1462 Q N 0.198 119.992 119.800 -0.010 0.000 2.246 1462 Q HA 0.148 4.488 4.340 -0.000 0.000 0.202 1462 Q C 0.006 175.998 176.000 -0.014 0.000 0.883 1462 Q CA 0.318 56.118 55.803 -0.004 0.000 0.952 1462 Q CB 0.659 29.402 28.738 0.010 0.000 1.078 1462 Q HN 0.091 nan 8.270 nan 0.000 0.493 1463 R N 0.950 121.427 120.500 -0.037 0.000 2.892 1463 R HA 0.467 4.806 4.340 -0.000 0.000 0.265 1463 R C -0.082 176.177 176.300 -0.067 0.000 1.025 1463 R CA -0.401 55.657 56.100 -0.069 0.000 0.982 1463 R CB 1.384 31.597 30.300 -0.145 0.000 1.185 1463 R HN 0.143 nan 8.270 nan 0.000 0.484 1464 E N 0.767 120.922 120.200 -0.075 0.000 2.292 1464 E HA 0.309 4.659 4.350 -0.000 0.000 0.272 1464 E C -1.050 175.500 176.600 -0.083 0.000 0.881 1464 E CA -1.007 55.361 56.400 -0.054 0.000 0.754 1464 E CB 1.967 31.655 29.700 -0.020 0.000 1.201 1464 E HN 0.185 nan 8.360 nan 0.000 0.425 1465 L N 2.434 123.607 121.223 -0.084 0.000 2.325 1465 L HA 0.142 4.482 4.340 -0.000 0.000 0.284 1465 L C -0.307 176.542 176.870 -0.036 0.000 1.089 1465 L CA 0.343 55.122 54.840 -0.100 0.000 0.836 1465 L CB 0.807 42.789 42.059 -0.128 0.000 1.184 1465 L HN 0.647 nan 8.230 nan 0.000 0.444 1466 Q N 5.528 125.336 119.800 0.013 0.000 2.331 1466 Q HA 0.389 4.729 4.340 -0.000 0.000 0.257 1466 Q C -1.483 174.567 176.000 0.083 0.000 0.957 1466 Q CA -0.495 55.344 55.803 0.060 0.000 0.923 1466 Q CB 1.192 29.988 28.738 0.096 0.000 1.212 1466 Q HN 0.787 nan 8.270 nan 0.000 0.443 1467 L N 2.950 124.200 121.223 0.045 0.000 2.329 1467 L HA 0.603 4.942 4.340 -0.000 0.000 0.279 1467 L C -1.262 175.636 176.870 0.047 0.000 1.014 1467 L CA -0.193 54.657 54.840 0.018 0.000 0.814 1467 L CB 1.986 44.017 42.059 -0.047 0.000 1.257 1467 L HN 0.599 nan 8.230 nan 0.000 0.424 1468 S N 3.089 118.800 115.700 0.018 0.000 2.541 1468 S HA 0.632 5.101 4.470 -0.000 0.000 0.280 1468 S C -1.076 173.399 174.600 -0.209 0.000 1.112 1468 S CA -0.584 57.614 58.200 -0.003 0.000 0.925 1468 S CB 2.153 65.476 63.200 0.205 0.000 1.067 1468 S HN 0.366 nan 8.310 nan 0.000 0.479 1469 V N 3.630 123.319 119.914 -0.375 0.000 2.384 1469 V HA 0.591 4.711 4.120 -0.000 0.000 0.287 1469 V C -0.879 174.900 176.094 -0.525 0.000 1.020 1469 V CA -0.524 61.531 62.300 -0.410 0.000 0.850 1469 V CB 0.945 32.597 31.823 -0.285 0.000 0.987 1469 V HN 0.682 nan 8.190 nan 0.000 0.436 1470 L N 2.960 123.779 121.223 -0.673 0.000 2.309 1470 L HA 0.664 5.003 4.340 -0.000 0.000 0.261 1470 L C 0.145 176.686 176.870 -0.547 0.000 1.021 1470 L CA -0.296 54.181 54.840 -0.605 0.000 0.823 1470 L CB 2.164 43.886 42.059 -0.562 0.000 1.366 1470 L HN 0.595 nan 8.230 nan 0.000 0.423 1471 S N 0.567 115.958 115.700 -0.516 0.000 2.442 1471 S HA 0.778 5.247 4.470 -0.000 0.000 0.297 1471 S C -0.343 174.185 174.600 -0.119 0.000 1.131 1471 S CA -0.601 57.338 58.200 -0.434 0.000 1.092 1471 S CB 0.828 63.416 63.200 -1.020 0.000 0.998 1471 S HN 0.714 nan 8.310 nan 0.000 0.478 1472 A N 5.094 128.001 122.820 0.144 0.000 2.347 1472 A HA 0.553 4.872 4.320 -0.000 0.000 0.287 1472 A C 0.003 177.620 177.584 0.054 0.000 1.199 1472 A CA -0.357 51.764 52.037 0.140 0.000 0.851 1472 A CB 0.208 19.231 19.000 0.038 0.000 1.118 1472 A HN 0.811 nan 8.150 nan 0.000 0.525 1473 E N 1.452 121.695 120.200 0.071 0.000 2.256 1473 E HA 0.358 4.708 4.350 -0.000 0.000 0.267 1473 E C 0.434 177.080 176.600 0.077 0.000 0.892 1473 E CA -0.082 56.375 56.400 0.095 0.000 0.775 1473 E CB 1.861 31.666 29.700 0.174 0.000 1.207 1473 E HN 0.651 nan 8.360 nan 0.000 0.420 1474 S N 0.849 116.589 115.700 0.067 0.000 2.502 1474 S HA 0.127 4.596 4.470 -0.000 0.000 0.215 1474 S C 1.290 175.922 174.600 0.052 0.000 1.009 1474 S CA -0.139 58.090 58.200 0.049 0.000 0.908 1474 S CB 0.142 63.362 63.200 0.034 0.000 0.801 1474 S HN 0.434 nan 8.310 nan 0.000 0.505 1475 L N 1.325 122.586 121.223 0.065 0.000 2.766 1475 L HA 0.474 4.814 4.340 -0.000 0.000 0.242 1475 L C 0.716 177.627 176.870 0.067 0.000 1.136 1475 L CA -0.376 54.499 54.840 0.058 0.000 0.933 1475 L CB 0.023 42.112 42.059 0.051 0.000 1.241 1475 L HN 0.367 nan 8.230 nan 0.000 0.522 1476 R N -1.825 118.730 120.500 0.092 0.000 2.781 1476 R HA 0.434 4.774 4.340 -0.000 0.000 0.268 1476 R C -1.084 175.298 176.300 0.135 0.000 1.047 1476 R CA -0.987 55.176 56.100 0.106 0.000 0.925 1476 R CB 1.066 31.438 30.300 0.119 0.000 1.246 1476 R HN -0.276 nan 8.270 nan 0.000 0.456 1477 E N 1.545 121.835 120.200 0.150 0.000 2.373 1477 E HA 0.115 4.465 4.350 -0.000 0.000 0.267 1477 E C -0.576 176.174 176.600 0.249 0.000 1.032 1477 E CA -0.389 56.111 56.400 0.167 0.000 0.889 1477 E CB 0.502 30.291 29.700 0.148 0.000 0.984 1477 E HN 0.321 nan 8.360 nan 0.000 0.425 1478 N N 1.966 120.783 118.700 0.194 0.000 2.412 1478 N HA 0.024 4.763 4.740 -0.000 0.000 0.258 1478 N C -0.516 175.126 175.510 0.219 0.000 1.236 1478 N CA 0.379 53.527 53.050 0.165 0.000 0.882 1478 N CB -0.062 38.542 38.487 0.194 0.000 1.066 1478 N HN 0.274 nan 8.380 nan 0.000 0.465 1479 F N -0.052 119.970 119.950 0.121 0.000 2.561 1479 F HA 0.584 5.111 4.527 0.000 0.000 0.321 1479 F C -0.231 175.652 175.800 0.137 0.000 1.065 1479 F CA -1.667 56.409 58.000 0.127 0.000 0.934 1479 F CB 0.589 39.651 39.000 0.104 0.000 1.215 1479 F HN 0.224 nan 8.300 nan 0.000 0.471 1480 F N 3.194 123.264 119.950 0.200 0.000 2.571 1480 F HA 0.272 4.799 4.527 -0.000 0.000 0.384 1480 F C 0.317 176.197 175.800 0.135 0.000 1.058 1480 F CA -0.158 57.895 58.000 0.088 0.000 1.200 1480 F CB 0.648 39.700 39.000 0.086 0.000 1.077 1480 F HN 0.595 nan 8.300 nan 0.000 0.558 1481 L N 4.384 125.366 121.223 -0.403 0.000 2.425 1481 L HA 0.428 4.768 4.340 -0.000 0.000 0.215 1481 L C 1.094 177.714 176.870 -0.417 0.000 1.065 1481 L CA 0.488 55.178 54.840 -0.249 0.000 0.842 1481 L CB -0.296 41.629 42.059 -0.224 0.000 1.033 1481 L HN 0.802 nan 8.230 nan 0.000 0.474 1482 G N -1.453 106.763 108.800 -0.973 0.000 2.316 1482 G HA2 0.481 4.441 3.960 -0.000 0.000 0.296 1482 G HA3 0.481 4.441 3.960 -0.000 0.000 0.296 1482 G C -1.465 172.998 174.900 -0.729 0.000 1.399 1482 G CA -0.038 44.641 45.100 -0.702 0.000 0.833 1482 G HN 0.169 nan 8.290 nan 0.000 0.565 1483 G N -1.417 107.290 108.800 -0.155 0.000 2.495 1483 G HA2 0.742 4.702 3.960 -0.000 0.000 0.294 1483 G HA3 0.742 4.702 3.960 -0.000 0.000 0.294 1483 G C -1.913 173.047 174.900 0.100 0.000 1.397 1483 G CA 0.087 45.205 45.100 0.031 0.000 0.790 1483 G HN 1.601 nan 8.290 nan 0.000 0.486 1484 I N -0.679 119.940 120.570 0.081 0.000 2.842 1484 I HA 0.610 4.779 4.170 -0.000 0.000 0.297 1484 I C -1.275 174.863 176.117 0.034 0.000 1.380 1484 I CA -0.523 60.814 61.300 0.061 0.000 1.018 1484 I CB 2.436 40.459 38.000 0.037 0.000 1.311 1484 I HN 0.557 nan 8.210 nan 0.000 0.439 1485 T N 7.308 121.882 114.554 0.033 0.000 2.786 1485 T HA 0.580 4.929 4.350 -0.000 0.000 0.283 1485 T C -0.757 173.950 174.700 0.011 0.000 0.992 1485 T CA -0.346 61.764 62.100 0.018 0.000 0.954 1485 T CB 0.973 69.855 68.868 0.025 0.000 0.934 1485 T HN 0.292 nan 8.240 nan 0.000 0.440 1486 L N 5.721 126.945 121.223 0.001 0.000 2.316 1486 L HA 0.418 4.757 4.340 -0.000 0.000 0.280 1486 L C -2.481 174.439 176.870 0.083 0.000 1.006 1486 L CA -2.346 52.523 54.840 0.048 0.000 0.836 1486 L CB 1.771 43.867 42.059 0.061 0.000 1.221 1486 L HN 0.295 nan 8.230 nan 0.000 0.418 1487 P HA 0.047 nan 4.420 nan 0.000 0.271 1487 P C 0.474 177.864 177.300 0.150 0.000 1.220 1487 P CA -0.397 62.742 63.100 0.064 0.000 0.768 1487 P CB 0.765 32.484 31.700 0.033 0.000 0.848 1488 L N 3.734 125.025 121.223 0.113 0.000 2.465 1488 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 1488 L C 1.948 178.925 176.870 0.178 0.000 1.145 1488 L CA 1.682 56.630 54.840 0.182 0.000 0.834 1488 L CB -1.309 40.748 42.059 -0.003 0.000 0.944 1488 L HN 0.479 nan 8.230 nan 0.000 0.451 1489 K N -1.050 119.402 120.400 0.087 0.000 2.283 1489 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 1489 K C 0.784 177.407 176.600 0.038 0.000 1.048 1489 K CA 1.159 57.473 56.287 0.046 0.000 0.948 1489 K CB -0.141 32.369 32.500 0.016 0.000 0.742 1489 K HN 0.126 nan 8.250 nan 0.000 0.458 1490 D N 0.113 120.524 120.400 0.019 0.000 2.336 1490 D HA 0.062 4.701 4.640 -0.000 0.000 0.229 1490 D C -0.572 175.581 176.300 -0.245 0.000 1.061 1490 D CA 0.431 54.360 54.000 -0.118 0.000 0.875 1490 D CB -0.050 40.632 40.800 -0.197 0.000 0.904 1490 D HN 0.128 nan 8.370 nan 0.000 0.525 1491 F N 0.718 120.675 119.950 0.013 0.000 2.480 1491 F HA 0.228 4.755 4.527 -0.000 0.000 0.329 1491 F C 0.933 176.740 175.800 0.012 0.000 1.091 1491 F CA -1.202 56.813 58.000 0.025 0.000 0.972 1491 F CB 1.069 40.087 39.000 0.029 0.000 1.150 1491 F HN -0.338 nan 8.300 nan 0.000 0.467 1492 N N 4.049 122.872 118.700 0.205 0.000 2.555 1492 N HA 0.126 4.866 4.740 -0.000 0.000 0.244 1492 N C 0.506 176.107 175.510 0.151 0.000 1.114 1492 N CA 0.142 53.268 53.050 0.126 0.000 0.963 1492 N CB 0.402 38.944 38.487 0.091 0.000 1.276 1492 N HN 0.721 nan 8.380 nan 0.000 0.510 1493 L N 1.714 123.002 121.223 0.109 0.000 2.633 1493 L HA -0.067 4.273 4.340 -0.000 0.000 0.235 1493 L C 1.607 178.549 176.870 0.121 0.000 1.163 1493 L CA 0.446 55.340 54.840 0.090 0.000 0.859 1493 L CB -0.365 41.653 42.059 -0.068 0.000 0.973 1493 L HN 0.486 nan 8.230 nan 0.000 0.451 1494 S N -0.888 114.873 115.700 0.102 0.000 2.577 1494 S HA 0.125 4.595 4.470 -0.000 0.000 0.219 1494 S C 0.376 175.037 174.600 0.102 0.000 0.962 1494 S CA -0.591 57.673 58.200 0.106 0.000 0.921 1494 S CB -0.025 63.219 63.200 0.074 0.000 0.789 1494 S HN 0.515 nan 8.310 nan 0.000 0.497 1495 K N -0.034 120.433 120.400 0.111 0.000 2.466 1495 K HA 0.527 4.847 4.320 -0.000 0.000 0.277 1495 K C -1.367 175.299 176.600 0.110 0.000 1.039 1495 K CA -1.068 55.276 56.287 0.096 0.000 0.904 1495 K CB 0.906 33.455 32.500 0.082 0.000 1.506 1495 K HN 0.030 nan 8.250 nan 0.000 0.441 1496 E N 0.988 121.240 120.200 0.087 0.000 2.146 1496 E HA 0.187 4.536 4.350 -0.000 0.000 0.282 1496 E C -1.111 175.556 176.600 0.111 0.000 0.989 1496 E CA -0.579 55.872 56.400 0.085 0.000 0.799 1496 E CB 1.343 31.070 29.700 0.044 0.000 1.088 1496 E HN 0.497 nan 8.360 nan 0.000 0.397 1497 T N 3.989 118.639 114.554 0.161 0.000 2.770 1497 T HA 0.316 4.666 4.350 -0.000 0.000 0.297 1497 T C -0.650 174.163 174.700 0.188 0.000 0.997 1497 T CA -0.550 61.683 62.100 0.222 0.000 0.949 1497 T CB 0.916 70.059 68.868 0.459 0.000 0.941 1497 T HN 0.213 nan 8.240 nan 0.000 0.457 1498 V N 5.577 125.560 119.914 0.115 0.000 2.409 1498 V HA 0.725 4.845 4.120 -0.000 0.000 0.291 1498 V C -0.069 176.034 176.094 0.016 0.000 1.020 1498 V CA -0.819 61.517 62.300 0.060 0.000 0.848 1498 V CB 0.964 32.799 31.823 0.020 0.000 0.990 1498 V HN 0.963 nan 8.190 nan 0.000 0.430 1499 K N 2.749 123.128 120.400 -0.035 0.000 2.658 1499 K HA 0.455 4.775 4.320 -0.000 0.000 0.293 1499 K C -1.993 174.422 176.600 -0.307 0.000 1.026 1499 K CA -1.057 55.130 56.287 -0.166 0.000 0.871 1499 K CB 1.144 33.508 32.500 -0.228 0.000 1.524 1499 K HN 0.345 nan 8.250 nan 0.000 0.400 1500 W N 0.815 121.946 121.300 -0.281 0.000 2.316 1500 W HA 0.450 5.109 4.660 -0.001 0.000 0.321 1500 W C -0.767 175.528 176.519 -0.374 0.000 1.203 1500 W CA 0.113 57.338 57.345 -0.199 0.000 1.214 1500 W CB 0.817 30.206 29.460 -0.119 0.000 1.169 1500 W HN 0.351 nan 8.180 nan 0.000 0.561 1501 Y N 1.579 122.048 120.300 0.282 0.000 2.406 1501 Y HA 0.235 4.785 4.550 -0.000 0.000 0.340 1501 Y C 0.228 176.223 175.900 0.159 0.000 0.975 1501 Y CA -1.443 56.761 58.100 0.173 0.000 1.056 1501 Y CB 1.379 39.913 38.460 0.123 0.000 1.210 1501 Y HN 0.173 nan 8.280 nan 0.000 0.448 1502 Q N 2.549 122.498 119.800 0.248 0.000 2.314 1502 Q HA 0.233 4.573 4.340 -0.000 0.000 0.258 1502 Q C -0.953 175.135 176.000 0.147 0.000 0.954 1502 Q CA -0.575 55.323 55.803 0.158 0.000 0.890 1502 Q CB 1.584 30.380 28.738 0.096 0.000 1.210 1502 Q HN 0.525 nan 8.270 nan 0.000 0.410 1503 L N 2.434 123.723 121.223 0.108 0.000 2.305 1503 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 1503 L C 0.578 177.492 176.870 0.074 0.000 1.085 1503 L CA 0.382 55.268 54.840 0.077 0.000 0.813 1503 L CB 1.156 43.234 42.059 0.032 0.000 1.157 1503 L HN 0.567 nan 8.230 nan 0.000 0.436 1504 T N 1.589 116.200 114.554 0.096 0.000 2.880 1504 T HA 0.884 5.234 4.350 -0.000 0.000 0.279 1504 T C 0.116 174.924 174.700 0.180 0.000 0.990 1504 T CA 0.070 62.241 62.100 0.118 0.000 0.938 1504 T CB 1.466 70.404 68.868 0.116 0.000 1.206 1504 T HN 0.995 nan 8.240 nan 0.000 0.573 1505 A N 0.000 122.990 122.820 0.283 0.000 2.254 1505 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1505 A CA 0.000 52.154 52.037 0.196 0.000 0.836 1505 A CB 0.000 19.071 19.000 0.118 0.000 0.831 1505 A HN 0.000 nan 8.150 nan 0.000 0.486