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 1eqf_1_A DATA FIRST_RESID 1359 DATA SEQUENCE GTTVHcDYLN RPHKSIHRRR TDPMVTLSSI LESIINDMRD LPNTYPFHTP DATA SEQUENCE VNAKVVKDYY KIITRPMDLQ TLRENVRKRL YPSREEFREH LELIVKNSAT DATA SEQUENCE YNGPKHSLTQ ISQSMLDLCD EKLKEKEDKL ARLEKAINPL LDDDDQVAFS DATA SEQUENCE FILDNIVTQK MMAVPDSWPF HHPVNKKFVP DYYKVIVNPM DLETIRKNIS DATA SEQUENCE KHKYQSRESF LDDVNLILAN SVKYNGPESQ YTKTAQEIVN VCYQTLTEYD DATA SEQUENCE EHLTQLEKDI cTAKEAA 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 1359 G HA2 0.000 nan 3.960 nan 0.000 0.244 1359 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1359 G C 0.000 174.902 174.900 0.003 0.000 0.946 1359 G CA 0.000 45.100 45.100 0.000 0.000 0.502 1360 T N -1.195 113.355 114.554 -0.006 0.000 2.762 1360 T HA 0.840 5.190 4.350 -0.001 0.000 0.301 1360 T C -0.991 173.681 174.700 -0.047 0.000 1.299 1360 T CA 0.313 62.408 62.100 -0.007 0.000 1.005 1360 T CB 2.001 70.875 68.868 0.009 0.000 1.377 1360 T HN 1.255 nan 8.240 nan 0.000 0.504 1361 T N 0.395 114.887 114.554 -0.103 0.000 2.864 1361 T HA 0.643 4.993 4.350 -0.001 0.000 0.299 1361 T C -1.040 173.427 174.700 -0.389 0.000 1.166 1361 T CA -0.409 61.592 62.100 -0.164 0.000 1.007 1361 T CB 1.309 70.111 68.868 -0.109 0.000 1.219 1361 T HN 0.558 nan 8.240 nan 0.000 0.506 1362 V N 4.067 123.807 119.914 -0.291 0.000 2.775 1362 V HA 0.348 4.468 4.120 -0.001 0.000 0.299 1362 V C 0.002 175.856 176.094 -0.399 0.000 1.062 1362 V CA -0.321 61.781 62.300 -0.329 0.000 1.063 1362 V CB 0.579 32.329 31.823 -0.122 0.000 0.994 1362 V HN 0.788 nan 8.190 nan 0.000 0.483 1363 H N 2.232 121.313 119.070 0.018 0.000 2.466 1363 H HA 0.528 5.084 4.556 -0.001 0.000 0.338 1363 H C -0.669 174.676 175.328 0.028 0.000 1.091 1363 H CA -0.499 55.558 56.048 0.016 0.000 1.207 1363 H CB 1.646 31.413 29.762 0.009 0.000 1.466 1363 H HN 0.701 nan 8.280 nan 0.000 0.493 1364 c N 4.350 123.026 118.600 0.127 0.000 2.727 1364 c HA 0.142 4.712 4.570 -0.001 0.000 0.369 1364 c C 0.595 174.709 174.090 0.040 0.000 1.067 1364 c CA -0.651 55.746 56.329 0.113 0.000 1.273 1364 c CB 0.117 42.693 42.510 0.108 0.000 1.778 1364 c HN 0.808 nan 8.230 nan 0.000 0.467 1365 D N 2.375 122.710 120.400 -0.108 0.000 2.333 1365 D HA -0.001 4.638 4.640 -0.001 0.000 0.208 1365 D C 0.890 177.026 176.300 -0.273 0.000 0.984 1365 D CA 1.050 54.902 54.000 -0.247 0.000 0.873 1365 D CB 0.170 40.728 40.800 -0.402 0.000 0.935 1365 D HN 0.788 nan 8.370 nan 0.000 0.521 1366 Y N 0.799 121.116 120.300 0.029 0.000 2.544 1366 Y HA 0.136 4.686 4.550 -0.000 0.000 0.286 1366 Y C 2.345 178.261 175.900 0.028 0.000 1.141 1366 Y CA 0.065 58.179 58.100 0.024 0.000 1.299 1366 Y CB -0.304 38.163 38.460 0.010 0.000 1.030 1366 Y HN -0.113 nan 8.280 nan 0.000 0.543 1367 L N 0.011 121.325 121.223 0.151 0.000 2.141 1367 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 1367 L C 0.923 177.847 176.870 0.090 0.000 1.094 1367 L CA 1.105 56.008 54.840 0.105 0.000 0.763 1367 L CB -0.284 41.822 42.059 0.078 0.000 0.908 1367 L HN 0.284 nan 8.230 nan 0.000 0.437 1368 N N 0.777 119.527 118.700 0.084 0.000 2.376 1368 N HA 0.168 4.908 4.740 -0.001 0.000 0.249 1368 N C -0.386 175.216 175.510 0.154 0.000 1.140 1368 N CA 0.152 53.254 53.050 0.086 0.000 0.870 1368 N CB 0.561 39.081 38.487 0.055 0.000 1.124 1368 N HN 0.313 nan 8.380 nan 0.000 0.505 1369 R N 0.476 121.057 120.500 0.135 0.000 2.673 1369 R HA 0.474 4.814 4.340 -0.001 0.000 0.281 1369 R C -2.535 173.826 176.300 0.103 0.000 0.991 1369 R CA -1.320 54.861 56.100 0.135 0.000 0.896 1369 R CB 1.608 31.956 30.300 0.079 0.000 1.201 1369 R HN -0.040 nan 8.270 nan 0.000 0.457 1370 P HA 0.115 nan 4.420 nan 0.000 0.274 1370 P C -0.619 176.781 177.300 0.168 0.000 1.256 1370 P CA -0.371 62.776 63.100 0.078 0.000 0.795 1370 P CB 0.496 32.221 31.700 0.041 0.000 1.038 1371 H N 0.354 119.423 119.070 -0.001 0.000 2.671 1371 H HA 0.090 4.646 4.556 -0.001 0.000 0.372 1371 H C 1.033 176.348 175.328 -0.023 0.000 1.227 1371 H CA -0.499 55.543 56.048 -0.010 0.000 1.426 1371 H CB 0.795 30.550 29.762 -0.013 0.000 1.480 1371 H HN 0.206 nan 8.280 nan 0.000 0.611 1372 K N 0.996 121.439 120.400 0.071 0.000 2.569 1372 K HA 0.016 4.336 4.320 -0.001 0.000 0.193 1372 K C 0.484 177.067 176.600 -0.029 0.000 1.026 1372 K CA 0.375 56.664 56.287 0.004 0.000 1.093 1372 K CB 0.078 32.565 32.500 -0.022 0.000 0.849 1372 K HN 0.388 nan 8.250 nan 0.000 0.509 1373 S N 0.836 116.540 115.700 0.007 0.000 2.614 1373 S HA 0.162 4.632 4.470 -0.001 0.000 0.230 1373 S C 0.889 175.411 174.600 -0.130 0.000 0.952 1373 S CA -0.483 57.685 58.200 -0.053 0.000 0.949 1373 S CB -0.320 62.900 63.200 0.032 0.000 0.786 1373 S HN 0.339 nan 8.310 nan 0.000 0.478 1374 I N -1.245 119.261 120.570 -0.106 0.000 3.156 1374 I HA 0.476 4.645 4.170 -0.001 0.000 0.306 1374 I C 0.449 176.428 176.117 -0.230 0.000 1.048 1374 I CA -0.674 60.574 61.300 -0.087 0.000 1.207 1374 I CB 0.574 38.571 38.000 -0.007 0.000 1.456 1374 I HN 0.030 nan 8.210 nan 0.000 0.616 1375 H N 0.930 120.010 119.070 0.015 0.000 2.960 1375 H HA 0.452 5.007 4.556 -0.001 0.000 0.302 1375 H C -0.588 174.745 175.328 0.008 0.000 1.515 1375 H CA -0.787 55.267 56.048 0.011 0.000 1.431 1375 H CB 1.475 31.242 29.762 0.008 0.000 1.890 1375 H HN 0.551 nan 8.280 nan 0.000 0.762 1376 R N 1.386 122.008 120.500 0.204 0.000 2.235 1376 R HA 0.383 4.723 4.340 -0.001 0.000 0.338 1376 R C -0.090 176.248 176.300 0.064 0.000 1.087 1376 R CA -0.514 55.645 56.100 0.100 0.000 0.948 1376 R CB 0.849 31.203 30.300 0.090 0.000 1.099 1376 R HN 0.325 nan 8.270 nan 0.000 0.483 1377 R N 2.067 122.595 120.500 0.047 0.000 2.474 1377 R HA 0.149 4.489 4.340 -0.001 0.000 0.295 1377 R C 0.881 177.192 176.300 0.019 0.000 0.980 1377 R CA -0.744 55.373 56.100 0.028 0.000 0.934 1377 R CB 1.207 31.523 30.300 0.026 0.000 1.101 1377 R HN 0.572 nan 8.270 nan 0.000 0.469 1378 R N 1.114 121.621 120.500 0.012 0.000 2.073 1378 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 1378 R C 1.477 177.781 176.300 0.006 0.000 1.134 1378 R CA 2.686 58.790 56.100 0.008 0.000 0.952 1378 R CB -0.624 29.678 30.300 0.004 0.000 0.850 1378 R HN 0.833 nan 8.270 nan 0.000 0.433 1379 T N -1.528 113.030 114.554 0.006 0.000 3.160 1379 T HA -0.011 4.338 4.350 -0.001 0.000 0.257 1379 T C 0.493 175.196 174.700 0.006 0.000 1.147 1379 T CA 0.063 62.165 62.100 0.004 0.000 1.064 1379 T CB -0.432 68.438 68.868 0.004 0.000 0.949 1379 T HN 0.132 nan 8.240 nan 0.000 0.526 1380 D N 2.721 123.127 120.400 0.010 0.000 2.493 1380 D HA 0.061 4.700 4.640 -0.001 0.000 0.240 1380 D C -1.481 174.824 176.300 0.008 0.000 1.142 1380 D CA -1.789 52.218 54.000 0.012 0.000 0.872 1380 D CB 1.601 42.411 40.800 0.017 0.000 1.173 1380 D HN 0.030 nan 8.370 nan 0.000 0.467 1381 P HA -0.210 nan 4.420 nan 0.000 0.215 1381 P C 1.729 179.032 177.300 0.006 0.000 1.157 1381 P CA 1.920 65.024 63.100 0.006 0.000 0.874 1381 P CB -0.148 31.557 31.700 0.008 0.000 0.790 1382 M N -2.195 117.411 119.600 0.009 0.000 2.149 1382 M HA -0.123 4.357 4.480 -0.001 0.000 0.261 1382 M C 1.660 177.963 176.300 0.004 0.000 1.064 1382 M CA 2.157 57.463 55.300 0.010 0.000 1.102 1382 M CB -1.641 30.965 32.600 0.010 0.000 1.369 1382 M HN -0.222 nan 8.290 nan 0.000 0.408 1383 V N 1.387 121.304 119.914 0.004 0.000 2.307 1383 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 1383 V C 2.551 178.642 176.094 -0.006 0.000 1.045 1383 V CA 2.461 64.762 62.300 0.001 0.000 1.024 1383 V CB -1.151 30.675 31.823 0.005 0.000 0.651 1383 V HN 0.583 nan 8.190 nan 0.000 0.449 1384 T N 0.715 115.265 114.554 -0.006 0.000 2.737 1384 T HA -0.241 4.108 4.350 -0.001 0.000 0.269 1384 T C 1.870 176.557 174.700 -0.022 0.000 1.040 1384 T CA 2.016 64.109 62.100 -0.012 0.000 1.142 1384 T CB -0.373 68.490 68.868 -0.008 0.000 0.861 1384 T HN 0.289 nan 8.240 nan 0.000 0.456 1385 L N 1.089 122.300 121.223 -0.022 0.000 2.056 1385 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 1385 L C 2.485 179.318 176.870 -0.061 0.000 1.078 1385 L CA 1.628 56.446 54.840 -0.038 0.000 0.749 1385 L CB -0.857 41.190 42.059 -0.019 0.000 0.901 1385 L HN 0.081 nan 8.230 nan 0.000 0.433 1386 S N -0.809 114.870 115.700 -0.035 0.000 2.419 1386 S HA -0.179 4.290 4.470 -0.001 0.000 0.235 1386 S C 2.000 176.569 174.600 -0.053 0.000 1.019 1386 S CA 1.379 59.559 58.200 -0.034 0.000 0.982 1386 S CB -0.340 62.856 63.200 -0.007 0.000 0.789 1386 S HN 0.580 nan 8.310 nan 0.000 0.490 1387 S N 1.400 117.073 115.700 -0.044 0.000 2.357 1387 S HA 0.087 4.556 4.470 -0.001 0.000 0.221 1387 S C 1.789 176.352 174.600 -0.062 0.000 1.031 1387 S CA 0.828 59.004 58.200 -0.040 0.000 0.982 1387 S CB -0.311 62.873 63.200 -0.026 0.000 0.853 1387 S HN 0.441 nan 8.310 nan 0.000 0.458 1388 I N 1.599 122.123 120.570 -0.078 0.000 2.226 1388 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 1388 I C 2.019 178.042 176.117 -0.157 0.000 1.100 1388 I CA 1.084 62.328 61.300 -0.092 0.000 1.374 1388 I CB -0.432 37.517 38.000 -0.085 0.000 1.057 1388 I HN 0.231 nan 8.210 nan 0.000 0.413 1389 L N 0.302 121.368 121.223 -0.261 0.000 2.056 1389 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 1389 L C 2.603 179.294 176.870 -0.298 0.000 1.078 1389 L CA 1.523 56.044 54.840 -0.532 0.000 0.749 1389 L CB -0.657 40.910 42.059 -0.821 0.000 0.901 1389 L HN 0.281 nan 8.230 nan 0.000 0.433 1390 E N -0.127 119.991 120.200 -0.136 0.000 2.110 1390 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 1390 E C 2.319 178.912 176.600 -0.011 0.000 0.988 1390 E CA 1.350 57.735 56.400 -0.024 0.000 0.804 1390 E CB 0.037 29.735 29.700 -0.003 0.000 0.745 1390 E HN 0.284 nan 8.360 nan 0.000 0.458 1391 S N -0.179 115.500 115.700 -0.034 0.000 2.368 1391 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 1391 S C 1.909 176.510 174.600 0.002 0.000 1.030 1391 S CA 1.227 59.417 58.200 -0.015 0.000 0.999 1391 S CB -0.304 62.882 63.200 -0.024 0.000 0.844 1391 S HN 0.386 nan 8.310 nan 0.000 0.459 1392 I N 1.214 121.781 120.570 -0.005 0.000 2.361 1392 I HA -0.154 4.016 4.170 -0.001 0.000 0.251 1392 I C 2.070 178.245 176.117 0.097 0.000 1.133 1392 I CA 1.083 62.411 61.300 0.046 0.000 1.413 1392 I CB -0.358 37.680 38.000 0.063 0.000 1.073 1392 I HN 0.343 nan 8.210 nan 0.000 0.424 1393 I N 0.867 121.507 120.570 0.116 0.000 2.286 1393 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 1393 I C 2.075 178.223 176.117 0.053 0.000 1.115 1393 I CA 1.182 62.561 61.300 0.131 0.000 1.392 1393 I CB -0.534 37.558 38.000 0.153 0.000 1.065 1393 I HN 0.319 nan 8.210 nan 0.000 0.418 1394 N N 0.818 119.537 118.700 0.031 0.000 2.244 1394 N HA -0.154 4.586 4.740 -0.001 0.000 0.183 1394 N C 1.347 176.864 175.510 0.013 0.000 1.016 1394 N CA 1.198 54.252 53.050 0.006 0.000 0.866 1394 N CB -0.342 38.148 38.487 0.005 0.000 0.980 1394 N HN 0.413 nan 8.380 nan 0.000 0.430 1395 D N 0.604 121.021 120.400 0.029 0.000 2.123 1395 D HA -0.031 4.608 4.640 -0.001 0.000 0.200 1395 D C 1.904 178.232 176.300 0.046 0.000 0.976 1395 D CA 0.739 54.760 54.000 0.035 0.000 0.831 1395 D CB 0.015 40.836 40.800 0.036 0.000 0.974 1395 D HN 0.308 nan 8.370 nan 0.000 0.469 1396 M N 0.250 119.882 119.600 0.053 0.000 2.200 1396 M HA -0.058 4.421 4.480 -0.001 0.000 0.265 1396 M C 2.324 178.673 176.300 0.083 0.000 1.066 1396 M CA 0.785 56.123 55.300 0.064 0.000 1.127 1396 M CB -0.050 32.587 32.600 0.062 0.000 1.379 1396 M HN -0.135 nan 8.290 nan 0.000 0.420 1397 R N 0.656 121.169 120.500 0.020 0.000 2.115 1397 R HA -0.153 4.186 4.340 -0.001 0.000 0.230 1397 R C 0.743 177.076 176.300 0.055 0.000 1.111 1397 R CA 1.478 57.525 56.100 -0.088 0.000 0.976 1397 R CB -0.155 29.959 30.300 -0.310 0.000 0.870 1397 R HN 0.287 nan 8.270 nan 0.000 0.445 1398 D N 0.630 121.064 120.400 0.056 0.000 2.363 1398 D HA 0.011 4.651 4.640 -0.001 0.000 0.220 1398 D C 0.376 176.739 176.300 0.106 0.000 0.994 1398 D CA 0.352 54.400 54.000 0.079 0.000 0.890 1398 D CB 0.043 40.873 40.800 0.049 0.000 0.906 1398 D HN 0.204 nan 8.370 nan 0.000 0.530 1399 L N 1.652 122.948 121.223 0.122 0.000 2.453 1399 L HA 0.150 4.490 4.340 -0.001 0.000 0.272 1399 L C -1.952 175.004 176.870 0.143 0.000 1.182 1399 L CA -1.596 53.313 54.840 0.115 0.000 0.858 1399 L CB 0.368 42.490 42.059 0.105 0.000 1.120 1399 L HN -0.244 nan 8.230 nan 0.000 0.474 1400 P HA -0.017 nan 4.420 nan 0.000 0.265 1400 P C -0.258 177.121 177.300 0.132 0.000 1.187 1400 P CA 0.126 63.294 63.100 0.113 0.000 0.766 1400 P CB 0.263 32.011 31.700 0.080 0.000 0.820 1401 N N -0.580 118.213 118.700 0.154 0.000 2.708 1401 N HA -0.159 4.581 4.740 -0.001 0.000 0.251 1401 N C 0.635 176.200 175.510 0.091 0.000 1.123 1401 N CA 1.684 54.832 53.050 0.163 0.000 0.739 1401 N CB -1.909 36.647 38.487 0.115 0.000 1.113 1401 N HN 0.597 nan 8.380 nan 0.000 0.561 1402 T N -3.604 111.026 114.554 0.128 0.000 3.107 1402 T HA -0.002 4.348 4.350 -0.001 0.000 0.249 1402 T C 1.678 176.195 174.700 -0.306 0.000 1.096 1402 T CA 0.449 62.635 62.100 0.144 0.000 1.012 1402 T CB -0.463 68.625 68.868 0.366 0.000 0.977 1402 T HN 0.457 nan 8.240 nan 0.000 0.527 1403 Y N 2.200 122.119 120.300 -0.636 0.000 2.283 1403 Y HA 0.046 4.595 4.550 -0.001 0.000 0.285 1403 Y C -1.135 174.393 175.900 -0.621 0.000 1.176 1403 Y CA 0.590 58.057 58.100 -1.056 0.000 1.229 1403 Y CB -2.105 36.062 38.460 -0.489 0.000 0.975 1403 Y HN 0.261 nan 8.280 nan 0.000 0.537 1404 P HA -0.089 nan 4.420 nan 0.000 0.223 1404 P C 0.551 177.369 177.300 -0.802 0.000 1.151 1404 P CA 1.480 63.943 63.100 -1.062 0.000 0.787 1404 P CB -0.258 30.648 31.700 -1.324 0.000 0.788 1405 F N -3.266 116.551 119.950 -0.221 0.000 2.727 1405 F HA 0.143 4.670 4.527 -0.001 0.000 0.302 1405 F C 2.084 177.946 175.800 0.103 0.000 1.097 1405 F CA 0.054 58.021 58.000 -0.055 0.000 1.330 1405 F CB -0.755 38.235 39.000 -0.018 0.000 1.084 1405 F HN 0.103 nan 8.300 nan 0.000 0.578 1406 H N -0.264 118.860 119.070 0.091 0.000 2.423 1406 H HA -0.020 4.535 4.556 -0.001 0.000 0.297 1406 H C 0.957 176.323 175.328 0.063 0.000 1.075 1406 H CA 1.102 57.205 56.048 0.092 0.000 1.342 1406 H CB 0.144 29.964 29.762 0.096 0.000 1.395 1406 H HN 0.200 nan 8.280 nan 0.000 0.530 1407 T N -1.931 112.714 114.554 0.151 0.000 2.883 1407 T HA 0.350 4.699 4.350 -0.001 0.000 0.296 1407 T C -2.942 171.774 174.700 0.027 0.000 1.117 1407 T CA -2.334 59.815 62.100 0.083 0.000 1.006 1407 T CB 2.520 71.428 68.868 0.067 0.000 1.191 1407 T HN -0.230 nan 8.240 nan 0.000 0.508 1408 P HA 0.230 nan 4.420 nan 0.000 0.268 1408 P C -0.251 177.032 177.300 -0.028 0.000 1.208 1408 P CA -0.492 62.634 63.100 0.043 0.000 0.777 1408 P CB 0.268 32.030 31.700 0.103 0.000 0.875 1409 V N 2.727 122.562 119.914 -0.132 0.000 2.740 1409 V HA -0.056 4.063 4.120 -0.001 0.000 0.303 1409 V C 0.996 177.090 176.094 -0.000 0.000 1.054 1409 V CA 0.219 62.327 62.300 -0.320 0.000 1.106 1409 V CB -0.134 31.066 31.823 -1.038 0.000 0.957 1409 V HN 0.572 nan 8.190 nan 0.000 0.486 1410 N N 3.248 121.915 118.700 -0.056 0.000 2.415 1410 N HA 0.291 5.031 4.740 -0.001 0.000 0.246 1410 N C 1.086 176.631 175.510 0.059 0.000 1.078 1410 N CA 0.103 53.160 53.050 0.012 0.000 0.942 1410 N CB 0.963 39.436 38.487 -0.024 0.000 1.140 1410 N HN 0.841 nan 8.380 nan 0.000 0.501 1411 A N 4.149 127.052 122.820 0.138 0.000 2.076 1411 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 1411 A C 1.907 179.536 177.584 0.075 0.000 1.160 1411 A CA 1.264 53.399 52.037 0.163 0.000 0.653 1411 A CB -0.131 18.912 19.000 0.072 0.000 0.801 1411 A HN 0.759 nan 8.150 nan 0.000 0.455 1412 K N -0.727 119.693 120.400 0.033 0.000 2.217 1412 K HA 0.015 4.334 4.320 -0.001 0.000 0.202 1412 K C 1.633 178.245 176.600 0.019 0.000 1.051 1412 K CA 1.246 57.545 56.287 0.020 0.000 0.952 1412 K CB -0.068 32.436 32.500 0.006 0.000 0.736 1412 K HN 0.374 nan 8.250 nan 0.000 0.453 1413 V N 0.582 120.503 119.914 0.011 0.000 2.575 1413 V HA -0.033 4.087 4.120 -0.001 0.000 0.242 1413 V C 0.908 177.007 176.094 0.009 0.000 1.045 1413 V CA 0.683 62.983 62.300 0.000 0.000 1.065 1413 V CB 0.541 32.350 31.823 -0.024 0.000 0.717 1413 V HN -0.079 nan 8.190 nan 0.000 0.467 1414 V N 1.145 121.061 119.914 0.004 0.000 2.220 1414 V HA 0.271 4.391 4.120 -0.001 0.000 0.265 1414 V C 0.919 177.070 176.094 0.095 0.000 1.078 1414 V CA -0.507 61.809 62.300 0.026 0.000 0.872 1414 V CB 0.374 32.135 31.823 -0.103 0.000 1.121 1414 V HN 0.388 nan 8.190 nan 0.000 0.460 1415 K N 1.664 122.122 120.400 0.098 0.000 2.442 1415 K HA -0.121 4.198 4.320 -0.001 0.000 0.198 1415 K C 1.228 177.908 176.600 0.134 0.000 1.044 1415 K CA 1.402 57.754 56.287 0.108 0.000 0.948 1415 K CB 0.119 32.665 32.500 0.076 0.000 0.762 1415 K HN 0.817 nan 8.250 nan 0.000 0.472 1416 D N -1.267 119.228 120.400 0.158 0.000 2.469 1416 D HA -0.085 4.555 4.640 -0.001 0.000 0.213 1416 D C 1.366 177.764 176.300 0.162 0.000 1.135 1416 D CA -0.235 53.858 54.000 0.156 0.000 0.834 1416 D CB -0.287 40.603 40.800 0.150 0.000 1.009 1416 D HN 0.112 nan 8.370 nan 0.000 0.507 1417 Y N 1.361 121.646 120.300 -0.025 0.000 2.097 1417 Y HA -0.238 4.311 4.550 -0.001 0.000 0.282 1417 Y C 1.231 176.951 175.900 -0.300 0.000 1.152 1417 Y CA 1.841 59.758 58.100 -0.306 0.000 1.136 1417 Y CB -0.456 37.624 38.460 -0.633 0.000 0.975 1417 Y HN -0.112 nan 8.280 nan 0.000 0.498 1418 Y N 0.175 120.488 120.300 0.022 0.000 2.553 1418 Y HA -0.034 4.515 4.550 -0.001 0.000 0.303 1418 Y C 1.660 177.515 175.900 -0.075 0.000 1.194 1418 Y CA 0.348 58.418 58.100 -0.049 0.000 1.305 1418 Y CB -0.064 38.410 38.460 0.023 0.000 1.045 1418 Y HN 0.050 nan 8.280 nan 0.000 0.514 1419 K N -0.649 119.765 120.400 0.022 0.000 2.348 1419 K HA 0.259 4.578 4.320 -0.001 0.000 0.194 1419 K C 1.349 177.906 176.600 -0.071 0.000 1.052 1419 K CA 0.577 56.870 56.287 0.010 0.000 1.004 1419 K CB 0.552 33.076 32.500 0.041 0.000 0.873 1419 K HN 0.405 nan 8.250 nan 0.000 0.523 1420 I N 0.585 121.073 120.570 -0.137 0.000 3.526 1420 I HA 0.052 4.221 4.170 -0.001 0.000 0.294 1420 I C 0.220 176.174 176.117 -0.272 0.000 1.229 1420 I CA 0.087 61.279 61.300 -0.179 0.000 1.408 1420 I CB 0.457 38.401 38.000 -0.093 0.000 1.127 1420 I HN -0.140 nan 8.210 nan 0.000 0.439 1421 I N 1.543 121.869 120.570 -0.407 0.000 2.304 1421 I HA 0.114 4.284 4.170 -0.001 0.000 0.291 1421 I C 1.334 177.272 176.117 -0.298 0.000 1.018 1421 I CA 0.282 61.323 61.300 -0.431 0.000 1.260 1421 I CB 0.897 38.441 38.000 -0.760 0.000 1.390 1421 I HN 0.018 nan 8.210 nan 0.000 0.475 1422 T N 5.251 119.656 114.554 -0.249 0.000 2.701 1422 T HA -0.119 4.231 4.350 -0.001 0.000 0.263 1422 T C 1.114 175.629 174.700 -0.309 0.000 1.040 1422 T CA 1.356 63.287 62.100 -0.281 0.000 1.147 1422 T CB -0.101 68.641 68.868 -0.211 0.000 0.865 1422 T HN 0.305 nan 8.240 nan 0.000 0.426 1423 R N 2.192 122.563 120.500 -0.214 0.000 2.396 1423 R HA 0.355 4.695 4.340 -0.001 0.000 0.292 1423 R C -3.069 173.159 176.300 -0.121 0.000 1.240 1423 R CA -2.585 53.414 56.100 -0.169 0.000 1.270 1423 R CB 0.547 30.769 30.300 -0.130 0.000 1.108 1423 R HN 0.136 nan 8.270 nan 0.000 0.573 1424 P HA 0.199 nan 4.420 nan 0.000 0.271 1424 P C -1.021 176.274 177.300 -0.009 0.000 1.218 1424 P CA -0.281 62.818 63.100 -0.002 0.000 0.780 1424 P CB 0.844 32.620 31.700 0.126 0.000 0.901 1425 M N 2.599 122.205 119.600 0.011 0.000 2.520 1425 M HA 0.430 4.909 4.480 -0.001 0.000 0.280 1425 M C -2.121 174.203 176.300 0.040 0.000 1.232 1425 M CA -0.387 54.906 55.300 -0.012 0.000 0.892 1425 M CB 2.050 34.602 32.600 -0.080 0.000 1.728 1425 M HN 0.435 nan 8.290 nan 0.000 0.475 1426 D N 2.744 123.175 120.400 0.051 0.000 2.615 1426 D HA 0.280 4.920 4.640 -0.001 0.000 0.267 1426 D C -0.107 176.249 176.300 0.094 0.000 1.236 1426 D CA -0.572 53.484 54.000 0.093 0.000 0.839 1426 D CB 0.816 41.672 40.800 0.094 0.000 1.380 1426 D HN 0.677 nan 8.370 nan 0.000 0.433 1427 L N -0.219 121.080 121.223 0.126 0.000 2.141 1427 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 1427 L C 2.766 179.697 176.870 0.103 0.000 1.094 1427 L CA 1.298 56.204 54.840 0.110 0.000 0.763 1427 L CB -0.349 41.773 42.059 0.105 0.000 0.908 1427 L HN 0.519 nan 8.230 nan 0.000 0.437 1428 Q N -0.189 119.670 119.800 0.098 0.000 2.046 1428 Q HA -0.177 4.163 4.340 -0.001 0.000 0.200 1428 Q C 2.054 178.106 176.000 0.087 0.000 0.975 1428 Q CA 2.102 57.954 55.803 0.083 0.000 0.836 1428 Q CB 0.072 28.856 28.738 0.076 0.000 0.896 1428 Q HN 0.370 nan 8.270 nan 0.000 0.428 1429 T N 1.519 116.124 114.554 0.085 0.000 2.867 1429 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 1429 T C 1.678 176.454 174.700 0.126 0.000 1.057 1429 T CA 0.988 63.138 62.100 0.082 0.000 1.136 1429 T CB -0.185 68.718 68.868 0.059 0.000 0.874 1429 T HN 0.197 nan 8.240 nan 0.000 0.466 1430 L N 1.297 122.609 121.223 0.150 0.000 2.046 1430 L HA 0.063 4.403 4.340 -0.001 0.000 0.208 1430 L C 2.502 179.556 176.870 0.307 0.000 1.077 1430 L CA 1.699 56.688 54.840 0.250 0.000 0.747 1430 L CB -0.458 41.708 42.059 0.178 0.000 0.896 1430 L HN 0.044 nan 8.230 nan 0.000 0.432 1431 R N -0.497 120.127 120.500 0.207 0.000 2.075 1431 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 1431 R C 2.110 178.488 176.300 0.131 0.000 1.126 1431 R CA 1.676 57.879 56.100 0.172 0.000 0.963 1431 R CB -0.159 30.207 30.300 0.109 0.000 0.858 1431 R HN 0.525 nan 8.270 nan 0.000 0.435 1432 E N 0.149 120.412 120.200 0.104 0.000 2.058 1432 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 1432 E C 1.804 178.431 176.600 0.045 0.000 0.997 1432 E CA 1.305 57.744 56.400 0.065 0.000 0.801 1432 E CB -0.109 29.623 29.700 0.053 0.000 0.746 1432 E HN 0.391 nan 8.360 nan 0.000 0.450 1433 N N 0.566 119.306 118.700 0.067 0.000 2.120 1433 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 1433 N C 1.995 177.404 175.510 -0.169 0.000 1.024 1433 N CA 0.914 53.927 53.050 -0.060 0.000 0.852 1433 N CB -0.392 38.089 38.487 -0.010 0.000 1.003 1433 N HN 0.020 nan 8.380 nan 0.000 0.424 1434 V N 1.728 121.679 119.914 0.061 0.000 2.343 1434 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 1434 V C 2.339 178.439 176.094 0.010 0.000 1.051 1434 V CA 1.529 63.889 62.300 0.100 0.000 1.036 1434 V CB -0.421 31.537 31.823 0.225 0.000 0.654 1434 V HN 0.278 nan 8.190 nan 0.000 0.451 1435 R N 0.157 120.669 120.500 0.021 0.000 2.120 1435 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 1435 R C 1.986 178.277 176.300 -0.014 0.000 1.123 1435 R CA 1.055 57.160 56.100 0.008 0.000 0.975 1435 R CB -0.255 30.056 30.300 0.019 0.000 0.866 1435 R HN 0.473 nan 8.270 nan 0.000 0.446 1436 K N 0.776 121.153 120.400 -0.039 0.000 2.522 1436 K HA 0.056 4.375 4.320 -0.001 0.000 0.194 1436 K C -0.301 176.254 176.600 -0.076 0.000 1.026 1436 K CA -0.048 56.209 56.287 -0.050 0.000 1.119 1436 K CB 0.267 32.735 32.500 -0.054 0.000 0.856 1436 K HN -0.037 nan 8.250 nan 0.000 0.513 1437 R N 0.201 120.651 120.500 -0.082 0.000 3.188 1437 R HA -0.176 4.164 4.340 -0.001 0.000 0.247 1437 R C 0.531 176.749 176.300 -0.136 0.000 0.918 1437 R CA 0.155 56.207 56.100 -0.081 0.000 0.629 1437 R CB -2.098 28.181 30.300 -0.035 0.000 1.087 1437 R HN 0.193 nan 8.270 nan 0.000 0.462 1438 L N -0.634 120.407 121.223 -0.305 0.000 2.529 1438 L HA 0.185 4.525 4.340 -0.001 0.000 0.223 1438 L C -0.119 176.551 176.870 -0.334 0.000 1.113 1438 L CA 0.933 55.551 54.840 -0.370 0.000 0.861 1438 L CB 0.309 42.053 42.059 -0.524 0.000 1.012 1438 L HN 0.351 nan 8.230 nan 0.000 0.461 1439 Y N -0.205 120.113 120.300 0.030 0.000 2.402 1439 Y HA 0.371 4.920 4.550 -0.001 0.000 0.332 1439 Y C -1.599 174.307 175.900 0.009 0.000 0.960 1439 Y CA -2.183 55.931 58.100 0.025 0.000 1.228 1439 Y CB 0.721 39.231 38.460 0.082 0.000 1.120 1439 Y HN -0.005 nan 8.280 nan 0.000 0.491 1440 P HA -0.052 nan 4.420 nan 0.000 0.233 1440 P C -0.149 177.196 177.300 0.075 0.000 1.167 1440 P CA 0.844 63.992 63.100 0.080 0.000 0.770 1440 P CB 0.470 32.204 31.700 0.058 0.000 0.837 1441 S N -2.193 113.565 115.700 0.096 0.000 2.636 1441 S HA 0.298 4.768 4.470 -0.001 0.000 0.268 1441 S C 0.977 175.618 174.600 0.068 0.000 1.159 1441 S CA -0.932 57.306 58.200 0.064 0.000 0.815 1441 S CB 1.146 64.377 63.200 0.052 0.000 1.130 1441 S HN 0.022 nan 8.310 nan 0.000 0.471 1442 R N 0.622 121.150 120.500 0.047 0.000 2.152 1442 R HA -0.004 4.335 4.340 -0.001 0.000 0.232 1442 R C 1.376 177.722 176.300 0.077 0.000 1.117 1442 R CA 1.580 57.724 56.100 0.074 0.000 0.981 1442 R CB -0.682 29.651 30.300 0.055 0.000 0.870 1442 R HN 0.764 nan 8.270 nan 0.000 0.451 1443 E N 1.150 121.371 120.200 0.035 0.000 2.023 1443 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 1443 E C 1.846 178.420 176.600 -0.043 0.000 1.003 1443 E CA 1.967 58.367 56.400 0.000 0.000 0.809 1443 E CB -0.016 29.683 29.700 -0.001 0.000 0.755 1443 E HN 0.439 nan 8.360 nan 0.000 0.449 1444 E N 0.108 120.290 120.200 -0.031 0.000 2.118 1444 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 1444 E C 1.633 178.015 176.600 -0.364 0.000 0.992 1444 E CA 0.964 57.308 56.400 -0.093 0.000 0.804 1444 E CB -0.241 29.516 29.700 0.095 0.000 0.741 1444 E HN 0.224 nan 8.360 nan 0.000 0.458 1445 F N 1.162 120.763 119.950 -0.581 0.000 2.084 1445 F HA -0.109 4.418 4.527 -0.000 0.000 0.296 1445 F C 2.358 177.889 175.800 -0.449 0.000 1.111 1445 F CA 1.655 59.121 58.000 -0.890 0.000 1.224 1445 F CB -0.152 38.533 39.000 -0.526 0.000 0.991 1445 F HN -0.184 nan 8.300 nan 0.000 0.471 1446 R N 0.388 120.704 120.500 -0.306 0.000 2.096 1446 R HA -0.209 4.130 4.340 -0.001 0.000 0.235 1446 R C 2.365 178.507 176.300 -0.264 0.000 1.127 1446 R CA 1.792 57.709 56.100 -0.306 0.000 0.968 1446 R CB -0.498 29.746 30.300 -0.093 0.000 0.861 1446 R HN 0.515 nan 8.270 nan 0.000 0.440 1447 E N -0.775 119.305 120.200 -0.200 0.000 2.085 1447 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 1447 E C 1.643 178.224 176.600 -0.031 0.000 0.994 1447 E CA 1.406 57.745 56.400 -0.102 0.000 0.801 1447 E CB 0.017 29.671 29.700 -0.078 0.000 0.743 1447 E HN 0.453 nan 8.360 nan 0.000 0.453 1448 H N -0.158 118.771 119.070 -0.236 0.000 2.389 1448 H HA -0.087 4.468 4.556 -0.001 0.000 0.299 1448 H C 1.917 177.096 175.328 -0.249 0.000 1.081 1448 H CA 1.115 57.051 56.048 -0.187 0.000 1.345 1448 H CB -0.345 29.337 29.762 -0.135 0.000 1.393 1448 H HN 0.181 nan 8.280 nan 0.000 0.520 1449 L N 1.680 122.723 121.223 -0.300 0.000 2.012 1449 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 1449 L C 2.204 178.949 176.870 -0.208 0.000 1.073 1449 L CA 2.142 56.781 54.840 -0.335 0.000 0.748 1449 L CB -0.717 41.020 42.059 -0.538 0.000 0.891 1449 L HN 0.476 nan 8.230 nan 0.000 0.431 1450 E N -1.074 119.022 120.200 -0.174 0.000 2.333 1450 E HA -0.256 4.094 4.350 -0.001 0.000 0.198 1450 E C 2.069 178.610 176.600 -0.098 0.000 1.007 1450 E CA 1.034 57.360 56.400 -0.124 0.000 0.845 1450 E CB -0.624 29.020 29.700 -0.093 0.000 0.766 1450 E HN 0.407 nan 8.360 nan 0.000 0.507 1451 L N 1.261 122.433 121.223 -0.085 0.000 2.131 1451 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 1451 L C 2.119 178.945 176.870 -0.073 0.000 1.092 1451 L CA 1.377 56.176 54.840 -0.068 0.000 0.759 1451 L CB -0.256 41.761 42.059 -0.070 0.000 0.903 1451 L HN 0.257 nan 8.230 nan 0.000 0.435 1452 I N -2.199 118.311 120.570 -0.100 0.000 2.252 1452 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 1452 I C 2.261 178.287 176.117 -0.150 0.000 1.102 1452 I CA 0.898 62.133 61.300 -0.107 0.000 1.385 1452 I CB -0.388 37.507 38.000 -0.176 0.000 1.064 1452 I HN 0.007 nan 8.210 nan 0.000 0.414 1453 V N 1.059 120.866 119.914 -0.177 0.000 2.307 1453 V HA -0.268 3.852 4.120 -0.001 0.000 0.245 1453 V C 2.422 178.473 176.094 -0.073 0.000 1.045 1453 V CA 1.815 64.021 62.300 -0.156 0.000 1.024 1453 V CB -0.729 31.012 31.823 -0.137 0.000 0.651 1453 V HN 0.385 nan 8.190 nan 0.000 0.449 1454 K N 0.319 120.683 120.400 -0.060 0.000 2.032 1454 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 1454 K C 2.046 178.634 176.600 -0.020 0.000 1.048 1454 K CA 1.697 57.961 56.287 -0.037 0.000 0.927 1454 K CB -0.363 32.112 32.500 -0.041 0.000 0.712 1454 K HN 0.418 nan 8.250 nan 0.000 0.441 1455 N N 0.597 119.289 118.700 -0.014 0.000 2.166 1455 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 1455 N C 1.828 177.394 175.510 0.093 0.000 1.019 1455 N CA 1.089 54.147 53.050 0.012 0.000 0.856 1455 N CB -0.403 38.103 38.487 0.031 0.000 0.993 1455 N HN 0.058 nan 8.380 nan 0.000 0.426 1456 S N 0.258 116.026 115.700 0.113 0.000 2.383 1456 S HA 0.036 4.505 4.470 -0.001 0.000 0.227 1456 S C 1.916 176.585 174.600 0.114 0.000 1.026 1456 S CA 1.050 59.356 58.200 0.177 0.000 0.981 1456 S CB -0.150 63.175 63.200 0.208 0.000 0.818 1456 S HN 0.385 nan 8.310 nan 0.000 0.472 1457 A N 0.458 123.313 122.820 0.058 0.000 1.898 1457 A HA -0.028 4.292 4.320 -0.001 0.000 0.216 1457 A C 2.347 179.945 177.584 0.023 0.000 1.181 1457 A CA 2.111 54.170 52.037 0.038 0.000 0.620 1457 A CB -1.420 17.588 19.000 0.013 0.000 0.819 1457 A HN 0.561 nan 8.150 nan 0.000 0.442 1458 T N -2.094 112.470 114.554 0.017 0.000 2.777 1458 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 1458 T C 1.790 176.483 174.700 -0.011 0.000 1.040 1458 T CA 1.727 63.821 62.100 -0.011 0.000 1.141 1458 T CB -0.300 68.545 68.868 -0.038 0.000 0.868 1458 T HN 0.575 nan 8.240 nan 0.000 0.444 1459 Y N 1.332 121.588 120.300 -0.074 0.000 2.343 1459 Y HA 0.180 4.730 4.550 -0.001 0.000 0.294 1459 Y C 2.140 177.995 175.900 -0.076 0.000 1.122 1459 Y CA 0.636 58.694 58.100 -0.070 0.000 1.173 1459 Y CB 0.239 38.698 38.460 -0.003 0.000 1.077 1459 Y HN 0.086 nan 8.280 nan 0.000 0.542 1460 N N -0.301 118.420 118.700 0.035 0.000 2.415 1460 N HA 0.234 4.973 4.740 -0.001 0.000 0.174 1460 N C 0.203 175.664 175.510 -0.082 0.000 1.048 1460 N CA 1.166 54.103 53.050 -0.188 0.000 0.895 1460 N CB 0.886 39.161 38.487 -0.353 0.000 1.036 1460 N HN 0.326 nan 8.380 nan 0.000 0.449 1461 G N 1.037 109.842 108.800 0.009 0.000 2.697 1461 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.684 1461 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.684 1461 G C -2.524 172.424 174.900 0.079 0.000 1.274 1461 G CA -0.892 44.237 45.100 0.048 0.000 0.806 1461 G HN -0.161 nan 8.290 nan 0.000 0.644 1462 P HA -0.044 nan 4.420 nan 0.000 0.218 1462 P C 1.384 178.714 177.300 0.050 0.000 1.146 1462 P CA 1.504 64.628 63.100 0.039 0.000 0.813 1462 P CB 0.090 31.802 31.700 0.021 0.000 0.778 1463 K N -3.258 117.180 120.400 0.063 0.000 2.374 1463 K HA 0.074 4.394 4.320 -0.001 0.000 0.202 1463 K C 0.435 177.075 176.600 0.066 0.000 1.040 1463 K CA -0.304 56.013 56.287 0.050 0.000 1.085 1463 K CB -0.107 32.408 32.500 0.025 0.000 0.873 1463 K HN 0.212 nan 8.250 nan 0.000 0.539 1464 H N 1.222 120.307 119.070 0.024 0.000 3.038 1464 H HA -0.080 4.476 4.556 -0.001 0.000 0.338 1464 H C 1.492 176.845 175.328 0.043 0.000 1.041 1464 H CA 0.762 56.830 56.048 0.033 0.000 1.394 1464 H CB 0.955 30.746 29.762 0.048 0.000 1.357 1464 H HN 0.120 nan 8.280 nan 0.000 0.600 1465 S N 3.962 119.494 115.700 -0.280 0.000 2.402 1465 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 1465 S C 2.058 176.733 174.600 0.125 0.000 1.030 1465 S CA 1.544 59.698 58.200 -0.078 0.000 1.003 1465 S CB -0.341 62.773 63.200 -0.144 0.000 0.813 1465 S HN 0.673 nan 8.310 nan 0.000 0.477 1466 L N 1.039 122.483 121.223 0.368 0.000 2.046 1466 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 1466 L C 3.032 180.149 176.870 0.413 0.000 1.077 1466 L CA 1.672 56.766 54.840 0.424 0.000 0.747 1466 L CB -1.218 41.080 42.059 0.398 0.000 0.896 1466 L HN 0.382 nan 8.230 nan 0.000 0.432 1467 T N -1.025 113.703 114.554 0.290 0.000 2.777 1467 T HA -0.206 4.144 4.350 -0.001 0.000 0.266 1467 T C 1.882 176.610 174.700 0.048 0.000 1.040 1467 T CA 1.182 63.361 62.100 0.132 0.000 1.141 1467 T CB -0.163 68.776 68.868 0.118 0.000 0.868 1467 T HN 0.380 nan 8.240 nan 0.000 0.444 1468 Q N 0.310 120.152 119.800 0.071 0.000 2.096 1468 Q HA -0.038 4.301 4.340 -0.001 0.000 0.204 1468 Q C 2.354 178.367 176.000 0.021 0.000 0.982 1468 Q CA 1.250 57.071 55.803 0.031 0.000 0.850 1468 Q CB -0.422 28.334 28.738 0.030 0.000 0.901 1468 Q HN 0.519 nan 8.270 nan 0.000 0.422 1469 I N 0.886 121.498 120.570 0.071 0.000 2.179 1469 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 1469 I C 2.672 178.765 176.117 -0.041 0.000 1.088 1469 I CA 1.384 62.735 61.300 0.085 0.000 1.357 1469 I CB -0.459 37.676 38.000 0.225 0.000 1.051 1469 I HN 0.250 nan 8.210 nan 0.000 0.409 1470 S N 0.337 115.887 115.700 -0.250 0.000 2.399 1470 S HA -0.295 4.175 4.470 -0.001 0.000 0.231 1470 S C 1.964 176.392 174.600 -0.287 0.000 1.022 1470 S CA 1.444 59.276 58.200 -0.613 0.000 0.983 1470 S CB -0.435 62.169 63.200 -0.994 0.000 0.803 1470 S HN 0.401 nan 8.310 nan 0.000 0.480 1471 Q N 2.300 122.003 119.800 -0.162 0.000 2.167 1471 Q HA -0.055 4.285 4.340 -0.001 0.000 0.202 1471 Q C 2.213 178.173 176.000 -0.067 0.000 0.970 1471 Q CA 1.902 57.646 55.803 -0.098 0.000 0.855 1471 Q CB -0.737 27.967 28.738 -0.056 0.000 0.911 1471 Q HN 0.799 nan 8.270 nan 0.000 0.438 1472 S N -0.799 114.873 115.700 -0.047 0.000 2.399 1472 S HA -0.173 4.297 4.470 -0.001 0.000 0.231 1472 S C 1.942 176.531 174.600 -0.018 0.000 1.022 1472 S CA 1.317 59.507 58.200 -0.016 0.000 0.983 1472 S CB -0.357 62.849 63.200 0.010 0.000 0.803 1472 S HN 0.453 nan 8.310 nan 0.000 0.480 1473 M N 0.331 119.906 119.600 -0.042 0.000 2.132 1473 M HA 0.047 4.526 4.480 -0.001 0.000 0.263 1473 M C 2.298 178.575 176.300 -0.039 0.000 1.065 1473 M CA 1.224 56.506 55.300 -0.029 0.000 1.122 1473 M CB -0.582 31.985 32.600 -0.055 0.000 1.365 1473 M HN 0.382 nan 8.290 nan 0.000 0.411 1474 L N 0.944 122.123 121.223 -0.073 0.000 2.046 1474 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 1474 L C 1.724 178.575 176.870 -0.033 0.000 1.077 1474 L CA 2.015 56.814 54.840 -0.069 0.000 0.747 1474 L CB -0.765 41.239 42.059 -0.091 0.000 0.896 1474 L HN 0.194 nan 8.230 nan 0.000 0.432 1475 D N -0.613 119.771 120.400 -0.026 0.000 2.117 1475 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 1475 D C 2.182 178.485 176.300 0.004 0.000 0.987 1475 D CA 1.483 55.477 54.000 -0.010 0.000 0.829 1475 D CB -0.287 40.509 40.800 -0.007 0.000 0.961 1475 D HN 0.314 nan 8.370 nan 0.000 0.460 1476 L N 0.754 121.982 121.223 0.009 0.000 2.046 1476 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 1476 L C 2.485 179.374 176.870 0.032 0.000 1.077 1476 L CA 1.463 56.315 54.840 0.021 0.000 0.747 1476 L CB -0.740 41.335 42.059 0.027 0.000 0.896 1476 L HN 0.176 nan 8.230 nan 0.000 0.432 1477 C N -0.132 119.191 119.300 0.038 0.000 2.413 1477 C HA -0.179 4.281 4.460 -0.001 0.000 0.276 1477 C C 2.468 177.495 174.990 0.061 0.000 1.248 1477 C CA 1.337 60.399 59.018 0.073 0.000 1.742 1477 C CB -1.105 26.681 27.740 0.078 0.000 2.017 1477 C HN 0.641 nan 8.230 nan 0.000 0.481 1478 D N 0.056 120.476 120.400 0.033 0.000 2.144 1478 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 1478 D C 2.169 178.484 176.300 0.024 0.000 0.978 1478 D CA 1.422 55.438 54.000 0.026 0.000 0.833 1478 D CB -0.619 40.187 40.800 0.010 0.000 0.961 1478 D HN 0.753 nan 8.370 nan 0.000 0.470 1479 E N 0.553 120.765 120.200 0.021 0.000 2.110 1479 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 1479 E C 1.723 178.335 176.600 0.019 0.000 0.988 1479 E CA 0.851 57.262 56.400 0.017 0.000 0.804 1479 E CB 0.282 29.992 29.700 0.016 0.000 0.745 1479 E HN -0.008 nan 8.360 nan 0.000 0.458 1480 K N 0.480 120.895 120.400 0.026 0.000 2.025 1480 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 1480 K C 2.327 178.938 176.600 0.018 0.000 1.049 1480 K CA 0.820 57.120 56.287 0.022 0.000 0.933 1480 K CB -0.499 32.019 32.500 0.030 0.000 0.714 1480 K HN 0.275 nan 8.250 nan 0.000 0.438 1481 L N 1.032 122.272 121.223 0.029 0.000 2.042 1481 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 1481 L C 2.654 179.534 176.870 0.016 0.000 1.076 1481 L CA 1.385 56.239 54.840 0.025 0.000 0.749 1481 L CB -0.433 41.652 42.059 0.043 0.000 0.893 1481 L HN 0.204 nan 8.230 nan 0.000 0.432 1482 K N 0.231 120.641 120.400 0.017 0.000 2.288 1482 K HA -0.197 4.123 4.320 -0.001 0.000 0.201 1482 K C 1.980 178.586 176.600 0.009 0.000 1.048 1482 K CA 0.986 57.280 56.287 0.013 0.000 0.956 1482 K CB 0.147 32.654 32.500 0.012 0.000 0.746 1482 K HN 0.294 nan 8.250 nan 0.000 0.461 1483 E N 0.630 120.835 120.200 0.009 0.000 2.112 1483 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 1483 E C 0.393 176.995 176.600 0.003 0.000 0.979 1483 E CA 0.814 57.218 56.400 0.006 0.000 0.814 1483 E CB 0.352 30.056 29.700 0.007 0.000 0.762 1483 E HN 0.148 nan 8.360 nan 0.000 0.460 1484 K N 0.550 120.951 120.400 0.002 0.000 2.681 1484 K HA 0.106 4.425 4.320 -0.001 0.000 0.211 1484 K C 0.734 177.333 176.600 -0.001 0.000 1.075 1484 K CA -0.184 56.101 56.287 -0.003 0.000 1.141 1484 K CB 0.620 33.114 32.500 -0.009 0.000 0.896 1484 K HN 0.112 nan 8.250 nan 0.000 0.470 1485 E N 1.890 122.092 120.200 0.003 0.000 2.045 1485 E HA -0.264 4.085 4.350 -0.001 0.000 0.212 1485 E C 1.088 177.690 176.600 0.004 0.000 1.039 1485 E CA 2.048 58.451 56.400 0.005 0.000 0.860 1485 E CB 0.224 29.927 29.700 0.006 0.000 0.776 1485 E HN 0.303 nan 8.360 nan 0.000 0.467 1486 D N -0.019 120.383 120.400 0.003 0.000 2.092 1486 D HA -0.210 4.430 4.640 -0.001 0.000 0.193 1486 D C 1.910 178.210 176.300 0.001 0.000 0.994 1486 D CA 1.139 55.140 54.000 0.002 0.000 0.828 1486 D CB -0.382 40.419 40.800 0.001 0.000 0.963 1486 D HN 0.169 nan 8.370 nan 0.000 0.450 1487 K N 0.775 121.174 120.400 -0.002 0.000 2.103 1487 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 1487 K C 2.387 178.984 176.600 -0.005 0.000 1.048 1487 K CA 0.787 57.072 56.287 -0.004 0.000 0.930 1487 K CB -0.158 32.338 32.500 -0.007 0.000 0.716 1487 K HN 0.103 nan 8.250 nan 0.000 0.444 1488 L N 0.223 121.443 121.223 -0.005 0.000 2.093 1488 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 1488 L C 2.620 179.491 176.870 0.003 0.000 1.085 1488 L CA 1.025 55.861 54.840 -0.005 0.000 0.755 1488 L CB -0.470 41.585 42.059 -0.006 0.000 0.904 1488 L HN 0.283 nan 8.230 nan 0.000 0.435 1489 A N 0.234 123.057 122.820 0.006 0.000 1.902 1489 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 1489 A C 2.378 179.968 177.584 0.009 0.000 1.181 1489 A CA 1.487 53.530 52.037 0.010 0.000 0.623 1489 A CB -0.448 18.558 19.000 0.010 0.000 0.818 1489 A HN 0.322 nan 8.150 nan 0.000 0.443 1490 R N -0.731 119.771 120.500 0.004 0.000 2.092 1490 R HA 0.014 4.354 4.340 -0.001 0.000 0.231 1490 R C 2.034 178.336 176.300 0.004 0.000 1.119 1490 R CA 1.237 57.339 56.100 0.003 0.000 0.970 1490 R CB -0.461 29.839 30.300 0.001 0.000 0.864 1490 R HN 0.500 nan 8.270 nan 0.000 0.440 1491 L N 0.672 121.896 121.223 0.003 0.000 2.056 1491 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 1491 L C 2.204 179.080 176.870 0.009 0.000 1.078 1491 L CA 1.435 56.277 54.840 0.003 0.000 0.749 1491 L CB -0.325 41.733 42.059 -0.002 0.000 0.901 1491 L HN 0.205 nan 8.230 nan 0.000 0.433 1492 E N 0.083 120.291 120.200 0.013 0.000 2.077 1492 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 1492 E C 2.105 178.719 176.600 0.023 0.000 0.989 1492 E CA 1.191 57.605 56.400 0.023 0.000 0.800 1492 E CB -0.063 29.654 29.700 0.029 0.000 0.746 1492 E HN 0.330 nan 8.360 nan 0.000 0.452 1493 K N 0.856 121.266 120.400 0.017 0.000 2.097 1493 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 1493 K C 2.103 178.709 176.600 0.009 0.000 1.050 1493 K CA 1.071 57.365 56.287 0.013 0.000 0.938 1493 K CB -0.055 32.449 32.500 0.007 0.000 0.718 1493 K HN 0.083 nan 8.250 nan 0.000 0.442 1494 A N 0.958 123.782 122.820 0.008 0.000 1.969 1494 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 1494 A C 1.974 179.564 177.584 0.010 0.000 1.169 1494 A CA 1.076 53.117 52.037 0.007 0.000 0.635 1494 A CB -0.395 18.608 19.000 0.005 0.000 0.810 1494 A HN 0.333 nan 8.150 nan 0.000 0.445 1495 I N -0.933 119.646 120.570 0.015 0.000 2.406 1495 I HA -0.078 4.092 4.170 -0.001 0.000 0.249 1495 I C 0.673 176.803 176.117 0.022 0.000 1.122 1495 I CA 0.854 62.166 61.300 0.019 0.000 1.431 1495 I CB 0.011 38.025 38.000 0.023 0.000 1.087 1495 I HN 0.344 nan 8.210 nan 0.000 0.424 1496 N N 0.153 118.867 118.700 0.023 0.000 2.685 1496 N HA 0.196 4.935 4.740 -0.001 0.000 0.252 1496 N C -2.211 173.308 175.510 0.015 0.000 1.261 1496 N CA -1.785 51.280 53.050 0.024 0.000 0.768 1496 N CB 1.181 39.691 38.487 0.039 0.000 1.304 1496 N HN -0.243 nan 8.380 nan 0.000 0.536 1497 P HA -0.103 nan 4.420 nan 0.000 0.218 1497 P C 1.277 178.564 177.300 -0.021 0.000 1.146 1497 P CA 0.562 63.657 63.100 -0.009 0.000 0.813 1497 P CB 0.396 32.087 31.700 -0.014 0.000 0.778 1498 L N -1.489 119.721 121.223 -0.021 0.000 2.353 1498 L HA -0.113 4.227 4.340 -0.001 0.000 0.220 1498 L C 2.117 178.936 176.870 -0.085 0.000 1.133 1498 L CA 1.358 56.170 54.840 -0.046 0.000 0.798 1498 L CB -1.483 40.559 42.059 -0.029 0.000 0.922 1498 L HN 0.024 nan 8.230 nan 0.000 0.445 1499 L N -0.934 120.266 121.223 -0.039 0.000 2.187 1499 L HA -0.209 4.130 4.340 -0.001 0.000 0.213 1499 L C 1.463 178.287 176.870 -0.077 0.000 1.100 1499 L CA 1.250 56.071 54.840 -0.033 0.000 0.765 1499 L CB -0.247 41.845 42.059 0.055 0.000 0.904 1499 L HN 0.249 nan 8.230 nan 0.000 0.437 1500 D N -1.037 119.329 120.400 -0.057 0.000 2.402 1500 D HA -0.026 4.614 4.640 -0.001 0.000 0.216 1500 D C 0.230 176.492 176.300 -0.064 0.000 1.128 1500 D CA -0.047 53.923 54.000 -0.049 0.000 0.833 1500 D CB 0.241 41.026 40.800 -0.025 0.000 0.971 1500 D HN 0.069 nan 8.370 nan 0.000 0.503 1501 D N 0.335 120.681 120.400 -0.090 0.000 2.280 1501 D HA -0.003 4.636 4.640 -0.001 0.000 0.243 1501 D C 0.405 176.656 176.300 -0.082 0.000 1.129 1501 D CA -0.289 53.665 54.000 -0.078 0.000 0.848 1501 D CB 1.245 42.000 40.800 -0.074 0.000 1.107 1501 D HN -0.022 nan 8.370 nan 0.000 0.471 1502 D N 2.849 123.217 120.400 -0.053 0.000 2.149 1502 D HA -0.160 4.480 4.640 -0.001 0.000 0.198 1502 D C 1.111 177.403 176.300 -0.013 0.000 0.990 1502 D CA 0.989 54.966 54.000 -0.037 0.000 0.839 1502 D CB 0.294 41.078 40.800 -0.027 0.000 0.948 1502 D HN 0.553 nan 8.370 nan 0.000 0.460 1503 D N 0.181 120.575 120.400 -0.010 0.000 2.117 1503 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 1503 D C 2.048 178.382 176.300 0.057 0.000 0.982 1503 D CA 0.745 54.760 54.000 0.024 0.000 0.828 1503 D CB -0.145 40.655 40.800 -0.001 0.000 0.967 1503 D HN 0.176 nan 8.370 nan 0.000 0.464 1504 Q N 1.173 120.969 119.800 -0.005 0.000 2.084 1504 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 1504 Q C 2.008 178.035 176.000 0.044 0.000 0.978 1504 Q CA 1.258 57.065 55.803 0.006 0.000 0.844 1504 Q CB -0.368 28.308 28.738 -0.103 0.000 0.898 1504 Q HN 0.084 nan 8.270 nan 0.000 0.426 1505 V N 0.783 120.659 119.914 -0.064 0.000 2.427 1505 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 1505 V C 2.307 178.501 176.094 0.165 0.000 1.051 1505 V CA 1.619 63.927 62.300 0.014 0.000 1.048 1505 V CB -1.240 30.560 31.823 -0.038 0.000 0.666 1505 V HN 0.523 nan 8.190 nan 0.000 0.456 1506 A N -0.491 122.412 122.820 0.139 0.000 1.930 1506 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 1506 A C 2.092 179.827 177.584 0.253 0.000 1.175 1506 A CA 1.749 53.893 52.037 0.179 0.000 0.627 1506 A CB -0.652 18.430 19.000 0.136 0.000 0.815 1506 A HN 0.496 nan 8.150 nan 0.000 0.443 1507 F N 1.365 121.374 119.950 0.098 0.000 2.075 1507 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 1507 F C 2.615 178.466 175.800 0.086 0.000 1.113 1507 F CA 1.962 60.010 58.000 0.080 0.000 1.218 1507 F CB -0.426 38.613 39.000 0.065 0.000 0.984 1507 F HN 0.201 nan 8.300 nan 0.000 0.472 1508 S N 0.276 116.141 115.700 0.276 0.000 2.370 1508 S HA -0.232 4.237 4.470 -0.001 0.000 0.226 1508 S C 1.850 176.502 174.600 0.086 0.000 1.033 1508 S CA 1.441 59.756 58.200 0.192 0.000 1.011 1508 S CB -0.929 62.523 63.200 0.421 0.000 0.852 1508 S HN 0.504 nan 8.310 nan 0.000 0.457 1509 F N 2.178 122.141 119.950 0.021 0.000 2.126 1509 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 1509 F C 1.815 177.562 175.800 -0.089 0.000 1.096 1509 F CA 1.066 59.055 58.000 -0.017 0.000 1.255 1509 F CB -0.379 38.622 39.000 0.001 0.000 0.997 1509 F HN 0.130 nan 8.300 nan 0.000 0.479 1510 I N -0.214 120.267 120.570 -0.147 0.000 2.202 1510 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 1510 I C 2.359 178.266 176.117 -0.350 0.000 1.091 1510 I CA 1.199 62.324 61.300 -0.293 0.000 1.368 1510 I CB -0.592 37.273 38.000 -0.224 0.000 1.058 1510 I HN 0.149 nan 8.210 nan 0.000 0.410 1511 L N 0.305 121.242 121.223 -0.477 0.000 2.083 1511 L HA -0.254 4.085 4.340 -0.001 0.000 0.209 1511 L C 2.199 178.852 176.870 -0.362 0.000 1.083 1511 L CA 1.547 56.013 54.840 -0.623 0.000 0.752 1511 L CB -0.707 40.787 42.059 -0.941 0.000 0.899 1511 L HN 0.286 nan 8.230 nan 0.000 0.433 1512 D N -0.015 120.224 120.400 -0.268 0.000 2.178 1512 D HA -0.177 4.462 4.640 -0.001 0.000 0.202 1512 D C 1.951 178.125 176.300 -0.209 0.000 0.974 1512 D CA 0.972 54.868 54.000 -0.173 0.000 0.841 1512 D CB 0.063 40.785 40.800 -0.130 0.000 0.953 1512 D HN 0.181 nan 8.370 nan 0.000 0.478 1513 N N -0.287 118.220 118.700 -0.322 0.000 2.354 1513 N HA -0.027 4.712 4.740 -0.001 0.000 0.179 1513 N C 1.855 177.292 175.510 -0.121 0.000 1.021 1513 N CA 0.336 53.224 53.050 -0.270 0.000 0.887 1513 N CB 0.206 38.452 38.487 -0.402 0.000 0.974 1513 N HN 0.346 nan 8.380 nan 0.000 0.437 1514 I N 0.511 121.023 120.570 -0.096 0.000 2.315 1514 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 1514 I C 2.099 178.209 176.117 -0.012 0.000 1.117 1514 I CA 0.690 61.971 61.300 -0.032 0.000 1.404 1514 I CB -0.034 37.945 38.000 -0.036 0.000 1.071 1514 I HN -0.115 nan 8.210 nan 0.000 0.419 1515 V N 0.727 120.638 119.914 -0.005 0.000 2.307 1515 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 1515 V C 2.676 178.733 176.094 -0.063 0.000 1.045 1515 V CA 2.505 64.805 62.300 -0.001 0.000 1.024 1515 V CB -1.049 30.792 31.823 0.030 0.000 0.651 1515 V HN 0.617 nan 8.190 nan 0.000 0.449 1516 T N -2.601 111.908 114.554 -0.075 0.000 2.896 1516 T HA -0.135 4.214 4.350 -0.001 0.000 0.263 1516 T C 1.783 176.448 174.700 -0.058 0.000 1.050 1516 T CA 0.811 62.862 62.100 -0.081 0.000 1.140 1516 T CB -0.154 68.671 68.868 -0.073 0.000 0.877 1516 T HN 0.381 nan 8.240 nan 0.000 0.457 1517 Q N 0.570 120.339 119.800 -0.053 0.000 2.163 1517 Q HA 0.157 4.496 4.340 -0.001 0.000 0.198 1517 Q C 2.056 178.045 176.000 -0.017 0.000 0.954 1517 Q CA 0.912 56.698 55.803 -0.029 0.000 0.851 1517 Q CB 0.010 28.733 28.738 -0.025 0.000 0.928 1517 Q HN 0.456 nan 8.270 nan 0.000 0.459 1518 K N 0.054 120.440 120.400 -0.024 0.000 2.266 1518 K HA 0.240 4.559 4.320 -0.001 0.000 0.209 1518 K C 2.183 178.770 176.600 -0.022 0.000 1.065 1518 K CA 0.465 56.737 56.287 -0.024 0.000 0.946 1518 K CB -0.324 32.153 32.500 -0.040 0.000 1.069 1518 K HN 0.094 nan 8.250 nan 0.000 0.472 1519 M N 0.684 120.267 119.600 -0.029 0.000 2.086 1519 M HA -0.006 4.474 4.480 -0.001 0.000 0.261 1519 M C 2.273 178.562 176.300 -0.018 0.000 1.067 1519 M CA 1.699 56.979 55.300 -0.032 0.000 1.116 1519 M CB -0.337 32.238 32.600 -0.041 0.000 1.348 1519 M HN 0.017 nan 8.290 nan 0.000 0.407 1520 M N -0.400 119.156 119.600 -0.073 0.000 2.557 1520 M HA -0.038 4.441 4.480 -0.001 0.000 0.259 1520 M C 1.934 178.278 176.300 0.074 0.000 1.086 1520 M CA 0.732 55.959 55.300 -0.122 0.000 1.096 1520 M CB -0.220 32.170 32.600 -0.349 0.000 1.424 1520 M HN 0.333 nan 8.290 nan 0.000 0.488 1521 A N -0.209 122.641 122.820 0.050 0.000 2.169 1521 A HA 0.138 4.458 4.320 -0.001 0.000 0.212 1521 A C 0.905 178.538 177.584 0.082 0.000 1.153 1521 A CA 0.015 52.093 52.037 0.069 0.000 0.756 1521 A CB -0.198 18.822 19.000 0.033 0.000 0.813 1521 A HN 0.188 nan 8.150 nan 0.000 0.471 1522 V N 1.860 121.824 119.914 0.085 0.000 2.673 1522 V HA 0.077 4.196 4.120 -0.001 0.000 0.303 1522 V C -2.212 173.944 176.094 0.103 0.000 1.046 1522 V CA -0.959 61.384 62.300 0.072 0.000 1.126 1522 V CB 0.428 32.281 31.823 0.051 0.000 0.934 1522 V HN 0.251 nan 8.190 nan 0.000 0.487 1523 P HA 0.116 nan 4.420 nan 0.000 0.264 1523 P C 0.096 177.455 177.300 0.098 0.000 1.193 1523 P CA 0.333 63.478 63.100 0.075 0.000 0.763 1523 P CB 0.186 31.914 31.700 0.046 0.000 0.810 1524 D N 0.718 121.180 120.400 0.105 0.000 3.059 1524 D HA -0.158 4.481 4.640 -0.001 0.000 0.220 1524 D C 0.833 177.244 176.300 0.185 0.000 1.169 1524 D CA 1.640 55.719 54.000 0.131 0.000 0.902 1524 D CB -1.666 39.207 40.800 0.122 0.000 1.116 1524 D HN 0.516 nan 8.370 nan 0.000 0.417 1525 S N -1.832 113.974 115.700 0.177 0.000 2.555 1525 S HA -0.119 4.350 4.470 -0.001 0.000 0.230 1525 S C 1.656 176.221 174.600 -0.059 0.000 0.978 1525 S CA 0.652 58.996 58.200 0.240 0.000 0.934 1525 S CB -0.407 62.981 63.200 0.314 0.000 0.766 1525 S HN 0.504 nan 8.310 nan 0.000 0.533 1526 W N 3.523 124.533 121.300 -0.485 0.000 2.305 1526 W HA -0.104 4.555 4.660 -0.001 0.000 0.308 1526 W C -1.595 174.652 176.519 -0.455 0.000 1.226 1526 W CA 1.821 58.683 57.345 -0.806 0.000 1.253 1526 W CB -1.399 27.823 29.460 -0.397 0.000 1.146 1526 W HN 0.304 nan 8.180 nan 0.000 0.507 1527 P HA -0.184 nan 4.420 nan 0.000 0.220 1527 P C 0.826 177.547 177.300 -0.966 0.000 1.144 1527 P CA 1.745 64.413 63.100 -0.721 0.000 0.800 1527 P CB -0.425 30.870 31.700 -0.675 0.000 0.772 1528 F N -3.510 116.247 119.950 -0.322 0.000 2.727 1528 F HA 0.142 4.668 4.527 -0.001 0.000 0.302 1528 F C 2.065 177.752 175.800 -0.188 0.000 1.097 1528 F CA 0.121 57.997 58.000 -0.206 0.000 1.330 1528 F CB -0.778 38.175 39.000 -0.078 0.000 1.084 1528 F HN 0.131 nan 8.300 nan 0.000 0.578 1529 H N -1.531 117.248 119.070 -0.486 0.000 2.470 1529 H HA 0.067 4.622 4.556 -0.001 0.000 0.289 1529 H C 0.277 175.062 175.328 -0.905 0.000 1.033 1529 H CA 0.605 56.246 56.048 -0.677 0.000 1.331 1529 H CB 0.289 29.518 29.762 -0.889 0.000 1.414 1529 H HN 0.173 nan 8.280 nan 0.000 0.545 1530 H N -1.104 117.799 119.070 -0.279 0.000 2.949 1530 H HA 0.248 4.803 4.556 -0.001 0.000 0.356 1530 H C -2.501 172.711 175.328 -0.194 0.000 1.212 1530 H CA -2.392 53.538 56.048 -0.198 0.000 1.136 1530 H CB 1.093 30.735 29.762 -0.200 0.000 1.869 1530 H HN -0.051 nan 8.280 nan 0.000 0.556 1531 P HA -0.052 nan 4.420 nan 0.000 0.266 1531 P C -0.039 177.236 177.300 -0.043 0.000 1.195 1531 P CA -0.087 63.038 63.100 0.041 0.000 0.768 1531 P CB 0.526 32.291 31.700 0.108 0.000 0.838 1532 V N 3.544 123.368 119.914 -0.150 0.000 2.599 1532 V HA -0.046 4.073 4.120 -0.001 0.000 0.300 1532 V C 1.023 177.095 176.094 -0.037 0.000 1.034 1532 V CA 0.314 62.405 62.300 -0.348 0.000 1.115 1532 V CB -0.226 30.934 31.823 -1.105 0.000 0.934 1532 V HN 0.573 nan 8.190 nan 0.000 0.485 1533 N N 4.153 122.831 118.700 -0.036 0.000 2.401 1533 N HA 0.088 4.827 4.740 -0.001 0.000 0.255 1533 N C 0.971 176.436 175.510 -0.075 0.000 1.110 1533 N CA 0.017 53.043 53.050 -0.040 0.000 0.949 1533 N CB 0.822 39.275 38.487 -0.057 0.000 1.110 1533 N HN 0.695 nan 8.380 nan 0.000 0.490 1534 K N 3.495 123.899 120.400 0.008 0.000 2.160 1534 K HA -0.198 4.122 4.320 -0.001 0.000 0.206 1534 K C 1.524 178.059 176.600 -0.109 0.000 1.047 1534 K CA 1.320 57.633 56.287 0.043 0.000 0.930 1534 K CB 0.148 32.670 32.500 0.036 0.000 0.720 1534 K HN 0.503 nan 8.250 nan 0.000 0.450 1535 K N -0.249 119.957 120.400 -0.323 0.000 2.103 1535 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 1535 K C 1.521 177.918 176.600 -0.339 0.000 1.048 1535 K CA 1.766 57.797 56.287 -0.427 0.000 0.930 1535 K CB -0.085 31.988 32.500 -0.711 0.000 0.716 1535 K HN 0.192 nan 8.250 nan 0.000 0.444 1536 F N -0.394 119.563 119.950 0.010 0.000 2.698 1536 F HA 0.106 4.633 4.527 -0.001 0.000 0.295 1536 F C 0.359 176.161 175.800 0.004 0.000 1.124 1536 F CA -0.583 57.419 58.000 0.004 0.000 1.426 1536 F CB 0.919 39.917 39.000 -0.003 0.000 1.120 1536 F HN -0.260 nan 8.300 nan 0.000 0.583 1537 V N 0.929 120.909 119.914 0.109 0.000 2.384 1537 V HA 0.175 4.295 4.120 -0.001 0.000 0.257 1537 V C -1.921 174.221 176.094 0.081 0.000 0.969 1537 V CA -1.252 61.093 62.300 0.075 0.000 0.910 1537 V CB 0.734 32.512 31.823 -0.075 0.000 1.150 1537 V HN -0.101 nan 8.190 nan 0.000 0.481 1538 P HA -0.193 nan 4.420 nan 0.000 0.217 1538 P C 1.034 178.406 177.300 0.120 0.000 1.151 1538 P CA 1.749 64.907 63.100 0.098 0.000 0.849 1538 P CB 0.206 31.958 31.700 0.087 0.000 0.787 1539 D N -2.984 117.497 120.400 0.136 0.000 2.363 1539 D HA -0.072 4.568 4.640 -0.001 0.000 0.214 1539 D C 1.591 177.924 176.300 0.055 0.000 1.093 1539 D CA -0.341 53.738 54.000 0.130 0.000 0.837 1539 D CB -1.047 39.856 40.800 0.172 0.000 0.948 1539 D HN 0.141 nan 8.370 nan 0.000 0.507 1540 Y N 1.278 121.439 120.300 -0.231 0.000 2.081 1540 Y HA -0.282 4.268 4.550 -0.001 0.000 0.280 1540 Y C 1.288 176.889 175.900 -0.498 0.000 1.163 1540 Y CA 1.859 59.560 58.100 -0.666 0.000 1.135 1540 Y CB -0.496 37.445 38.460 -0.864 0.000 0.970 1540 Y HN -0.076 nan 8.280 nan 0.000 0.498 1541 Y N -0.115 120.129 120.300 -0.093 0.000 2.616 1541 Y HA -0.043 4.507 4.550 -0.001 0.000 0.296 1541 Y C 2.022 177.860 175.900 -0.104 0.000 1.154 1541 Y CA 0.878 58.912 58.100 -0.110 0.000 1.325 1541 Y CB -0.192 38.270 38.460 0.004 0.000 1.007 1541 Y HN 0.077 nan 8.280 nan 0.000 0.542 1542 K N -0.871 119.539 120.400 0.016 0.000 2.365 1542 K HA 0.025 4.344 4.320 -0.001 0.000 0.197 1542 K C 1.480 178.064 176.600 -0.026 0.000 1.042 1542 K CA 0.723 57.021 56.287 0.019 0.000 0.987 1542 K CB 0.243 32.770 32.500 0.045 0.000 0.779 1542 K HN 0.164 nan 8.250 nan 0.000 0.484 1543 V N 0.832 120.686 119.914 -0.100 0.000 2.922 1543 V HA 0.057 4.176 4.120 -0.001 0.000 0.242 1543 V C 0.683 176.671 176.094 -0.178 0.000 1.094 1543 V CA 0.475 62.724 62.300 -0.084 0.000 1.106 1543 V CB 0.359 32.210 31.823 0.046 0.000 0.799 1543 V HN 0.137 nan 8.190 nan 0.000 0.474 1544 I N 2.439 122.774 120.570 -0.391 0.000 2.306 1544 I HA 0.175 4.345 4.170 -0.001 0.000 0.288 1544 I C 1.128 177.137 176.117 -0.180 0.000 1.036 1544 I CA 0.091 61.162 61.300 -0.380 0.000 1.221 1544 I CB 1.162 38.676 38.000 -0.809 0.000 1.385 1544 I HN 0.095 nan 8.210 nan 0.000 0.472 1545 V N 2.558 122.430 119.914 -0.070 0.000 3.235 1545 V HA 0.221 4.340 4.120 -0.001 0.000 0.259 1545 V C 0.844 176.959 176.094 0.035 0.000 1.133 1545 V CA 0.786 63.088 62.300 0.004 0.000 1.128 1545 V CB -0.333 31.492 31.823 0.004 0.000 0.757 1545 V HN 0.679 nan 8.190 nan 0.000 0.469 1546 N N 1.818 120.531 118.700 0.021 0.000 2.818 1546 N HA 0.385 5.125 4.740 -0.001 0.000 0.301 1546 N C -2.878 172.676 175.510 0.073 0.000 1.821 1546 N CA -1.088 51.992 53.050 0.051 0.000 0.930 1546 N CB 1.309 39.818 38.487 0.036 0.000 1.263 1546 N HN 0.387 nan 8.380 nan 0.000 0.487 1547 P HA 0.074 nan 4.420 nan 0.000 0.267 1547 P C -0.264 177.126 177.300 0.150 0.000 1.200 1547 P CA 0.047 63.255 63.100 0.181 0.000 0.772 1547 P CB 0.621 32.526 31.700 0.343 0.000 0.855 1548 M N 2.368 122.051 119.600 0.139 0.000 2.534 1548 M HA 0.439 4.919 4.480 -0.001 0.000 0.280 1548 M C -2.189 174.169 176.300 0.096 0.000 1.217 1548 M CA -0.407 54.956 55.300 0.105 0.000 0.893 1548 M CB 2.085 34.730 32.600 0.075 0.000 1.730 1548 M HN 0.516 nan 8.290 nan 0.000 0.483 1549 D N 2.760 123.201 120.400 0.069 0.000 2.671 1549 D HA 0.255 4.895 4.640 -0.001 0.000 0.273 1549 D C -0.212 176.096 176.300 0.014 0.000 1.264 1549 D CA -0.571 53.456 54.000 0.044 0.000 0.788 1549 D CB 0.707 41.510 40.800 0.006 0.000 1.324 1549 D HN 0.685 nan 8.370 nan 0.000 0.424 1550 L N 0.063 121.273 121.223 -0.023 0.000 2.083 1550 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 1550 L C 2.593 179.436 176.870 -0.046 0.000 1.083 1550 L CA 1.456 56.263 54.840 -0.055 0.000 0.752 1550 L CB -0.394 41.590 42.059 -0.125 0.000 0.899 1550 L HN 0.605 nan 8.230 nan 0.000 0.433 1551 E N 0.019 120.180 120.200 -0.066 0.000 2.047 1551 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 1551 E C 1.999 178.634 176.600 0.058 0.000 0.987 1551 E CA 1.794 58.197 56.400 0.005 0.000 0.799 1551 E CB 0.076 29.829 29.700 0.089 0.000 0.752 1551 E HN 0.374 nan 8.360 nan 0.000 0.449 1552 T N 1.428 116.023 114.554 0.068 0.000 2.788 1552 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 1552 T C 1.888 176.659 174.700 0.119 0.000 1.044 1552 T CA 1.233 63.388 62.100 0.092 0.000 1.139 1552 T CB -0.145 68.782 68.868 0.099 0.000 0.867 1552 T HN 0.207 nan 8.240 nan 0.000 0.454 1553 I N 0.581 121.228 120.570 0.129 0.000 2.315 1553 I HA -0.150 4.020 4.170 -0.001 0.000 0.248 1553 I C 2.750 179.013 176.117 0.244 0.000 1.117 1553 I CA 1.217 62.654 61.300 0.227 0.000 1.404 1553 I CB -0.322 37.772 38.000 0.157 0.000 1.071 1553 I HN 0.154 nan 8.210 nan 0.000 0.419 1554 R N 0.898 121.480 120.500 0.138 0.000 2.092 1554 R HA -0.133 4.206 4.340 -0.001 0.000 0.231 1554 R C 2.221 178.571 176.300 0.083 0.000 1.119 1554 R CA 1.078 57.241 56.100 0.104 0.000 0.970 1554 R CB -0.227 30.102 30.300 0.048 0.000 0.864 1554 R HN 0.373 nan 8.270 nan 0.000 0.440 1555 K N 0.214 120.657 120.400 0.072 0.000 2.148 1555 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 1555 K C 1.644 178.253 176.600 0.015 0.000 1.050 1555 K CA 0.904 57.214 56.287 0.038 0.000 0.942 1555 K CB -0.026 32.498 32.500 0.041 0.000 0.724 1555 K HN 0.143 nan 8.250 nan 0.000 0.446 1556 N N 1.228 119.957 118.700 0.048 0.000 2.216 1556 N HA -0.067 4.672 4.740 -0.001 0.000 0.183 1556 N C 1.838 177.307 175.510 -0.068 0.000 1.017 1556 N CA 0.934 53.956 53.050 -0.047 0.000 0.861 1556 N CB -0.126 38.316 38.487 -0.075 0.000 0.986 1556 N HN 0.152 nan 8.380 nan 0.000 0.428 1557 I N 0.718 121.359 120.570 0.119 0.000 2.226 1557 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 1557 I C 1.937 178.011 176.117 -0.072 0.000 1.100 1557 I CA 0.853 62.233 61.300 0.134 0.000 1.374 1557 I CB -0.196 37.912 38.000 0.181 0.000 1.057 1557 I HN 0.018 nan 8.210 nan 0.000 0.413 1558 S N 0.475 116.122 115.700 -0.089 0.000 2.400 1558 S HA -0.161 4.308 4.470 -0.001 0.000 0.232 1558 S C 1.593 175.961 174.600 -0.386 0.000 1.025 1558 S CA 1.259 59.352 58.200 -0.180 0.000 0.993 1558 S CB -0.182 62.975 63.200 -0.072 0.000 0.808 1558 S HN 0.428 nan 8.310 nan 0.000 0.478 1559 K N 0.329 120.560 120.400 -0.282 0.000 2.410 1559 K HA 0.133 4.452 4.320 -0.001 0.000 0.200 1559 K C -0.674 175.813 176.600 -0.188 0.000 1.023 1559 K CA -0.112 56.038 56.287 -0.228 0.000 1.149 1559 K CB 0.138 32.582 32.500 -0.093 0.000 0.859 1559 K HN 0.332 nan 8.250 nan 0.000 0.514 1560 H N 0.270 119.355 119.070 0.027 0.000 2.692 1560 H HA -0.180 4.376 4.556 -0.001 0.000 0.316 1560 H C 1.141 176.458 175.328 -0.018 0.000 1.176 1560 H CA 0.988 57.065 56.048 0.048 0.000 1.142 1560 H CB -1.370 28.430 29.762 0.064 0.000 1.475 1560 H HN 0.352 nan 8.280 nan 0.000 0.423 1561 K N 0.195 120.521 120.400 -0.125 0.000 2.155 1561 K HA -0.048 4.272 4.320 -0.001 0.000 0.203 1561 K C 0.063 176.525 176.600 -0.230 0.000 1.052 1561 K CA 0.904 57.016 56.287 -0.291 0.000 0.948 1561 K CB 0.300 32.430 32.500 -0.617 0.000 0.728 1561 K HN 0.270 nan 8.250 nan 0.000 0.448 1562 Y N 0.737 121.175 120.300 0.230 0.000 2.326 1562 Y HA 0.171 4.721 4.550 -0.001 0.000 0.337 1562 Y C 0.502 176.572 175.900 0.283 0.000 1.023 1562 Y CA -0.946 57.323 58.100 0.282 0.000 1.143 1562 Y CB 1.758 40.442 38.460 0.373 0.000 1.183 1562 Y HN -0.037 nan 8.280 nan 0.000 0.485 1563 Q N 1.286 121.237 119.800 0.251 0.000 2.247 1563 Q HA 0.183 4.522 4.340 -0.001 0.000 0.211 1563 Q C -0.394 175.401 176.000 -0.342 0.000 0.861 1563 Q CA -0.213 55.544 55.803 -0.077 0.000 0.949 1563 Q CB 0.934 29.647 28.738 -0.042 0.000 1.115 1563 Q HN 0.671 nan 8.270 nan 0.000 0.507 1564 S N -2.692 113.015 115.700 0.011 0.000 2.587 1564 S HA 0.445 4.915 4.470 -0.001 0.000 0.269 1564 S C -0.009 174.850 174.600 0.433 0.000 1.154 1564 S CA -0.935 57.303 58.200 0.063 0.000 0.824 1564 S CB 1.157 64.379 63.200 0.035 0.000 1.118 1564 S HN 0.050 nan 8.310 nan 0.000 0.462 1565 R N 0.461 121.204 120.500 0.405 0.000 2.096 1565 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 1565 R C 1.588 178.029 176.300 0.235 0.000 1.127 1565 R CA 2.066 58.361 56.100 0.324 0.000 0.968 1565 R CB -0.464 29.957 30.300 0.202 0.000 0.861 1565 R HN 0.728 nan 8.270 nan 0.000 0.440 1566 E N -0.010 120.283 120.200 0.154 0.000 2.070 1566 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 1566 E C 1.932 178.608 176.600 0.128 0.000 1.004 1566 E CA 1.753 58.213 56.400 0.100 0.000 0.805 1566 E CB -0.393 29.351 29.700 0.074 0.000 0.744 1566 E HN 0.119 nan 8.360 nan 0.000 0.451 1567 S N -0.789 115.032 115.700 0.203 0.000 2.382 1567 S HA -0.154 4.316 4.470 -0.001 0.000 0.228 1567 S C 1.762 176.516 174.600 0.256 0.000 1.027 1567 S CA 0.945 59.314 58.200 0.281 0.000 0.991 1567 S CB -0.360 63.078 63.200 0.396 0.000 0.823 1567 S HN 0.328 nan 8.310 nan 0.000 0.469 1568 F N 2.208 122.092 119.950 -0.111 0.000 2.113 1568 F HA 0.103 4.630 4.527 -0.001 0.000 0.297 1568 F C 1.752 177.369 175.800 -0.306 0.000 1.103 1568 F CA 1.381 58.989 58.000 -0.653 0.000 1.248 1568 F CB -0.510 38.209 39.000 -0.469 0.000 0.999 1568 F HN 0.183 nan 8.300 nan 0.000 0.475 1569 L N -0.041 121.080 121.223 -0.170 0.000 2.275 1569 L HA -0.176 4.164 4.340 -0.001 0.000 0.215 1569 L C 1.907 178.699 176.870 -0.131 0.000 1.119 1569 L CA 1.012 55.726 54.840 -0.209 0.000 0.790 1569 L CB -0.882 41.143 42.059 -0.056 0.000 0.919 1569 L HN 0.090 nan 8.230 nan 0.000 0.443 1570 D N 0.176 120.546 120.400 -0.050 0.000 2.178 1570 D HA -0.170 4.470 4.640 -0.001 0.000 0.201 1570 D C 1.653 177.941 176.300 -0.020 0.000 0.980 1570 D CA 1.152 55.152 54.000 -0.001 0.000 0.842 1570 D CB 0.000 40.836 40.800 0.059 0.000 0.948 1570 D HN 0.320 nan 8.370 nan 0.000 0.472 1571 D N -0.469 119.893 120.400 -0.062 0.000 2.216 1571 D HA -0.026 4.614 4.640 -0.001 0.000 0.208 1571 D C 2.339 178.549 176.300 -0.151 0.000 0.960 1571 D CA 0.166 54.138 54.000 -0.047 0.000 0.861 1571 D CB -0.007 40.824 40.800 0.051 0.000 0.985 1571 D HN 0.008 nan 8.370 nan 0.000 0.493 1572 V N 2.001 121.716 119.914 -0.331 0.000 2.287 1572 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 1572 V C 2.013 177.992 176.094 -0.192 0.000 1.053 1572 V CA 1.490 63.583 62.300 -0.346 0.000 1.027 1572 V CB -0.500 31.007 31.823 -0.526 0.000 0.646 1572 V HN 0.174 nan 8.190 nan 0.000 0.447 1573 N N 0.064 118.688 118.700 -0.126 0.000 2.205 1573 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 1573 N C 1.786 177.260 175.510 -0.059 0.000 1.015 1573 N CA 1.179 54.187 53.050 -0.070 0.000 0.862 1573 N CB -0.462 38.018 38.487 -0.011 0.000 0.986 1573 N HN 0.401 nan 8.380 nan 0.000 0.429 1574 L N 0.776 121.973 121.223 -0.042 0.000 2.127 1574 L HA -0.123 4.217 4.340 -0.001 0.000 0.211 1574 L C 2.033 178.903 176.870 0.000 0.000 1.089 1574 L CA 0.773 55.608 54.840 -0.008 0.000 0.757 1574 L CB -0.241 41.826 42.059 0.014 0.000 0.899 1574 L HN 0.141 nan 8.230 nan 0.000 0.434 1575 I N -0.875 119.675 120.570 -0.033 0.000 2.179 1575 I HA -0.325 3.844 4.170 -0.001 0.000 0.242 1575 I C 2.401 178.472 176.117 -0.076 0.000 1.088 1575 I CA 1.101 62.386 61.300 -0.026 0.000 1.357 1575 I CB -0.205 37.733 38.000 -0.103 0.000 1.051 1575 I HN 0.261 nan 8.210 nan 0.000 0.409 1576 L N 1.130 122.271 121.223 -0.137 0.000 2.044 1576 L HA -0.038 4.301 4.340 -0.001 0.000 0.205 1576 L C 2.554 179.399 176.870 -0.041 0.000 1.075 1576 L CA 2.043 56.800 54.840 -0.139 0.000 0.747 1576 L CB -0.866 41.093 42.059 -0.166 0.000 0.903 1576 L HN 0.150 nan 8.230 nan 0.000 0.435 1577 A N -0.078 122.728 122.820 -0.024 0.000 1.883 1577 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 1577 A C 2.101 179.708 177.584 0.039 0.000 1.186 1577 A CA 2.033 54.073 52.037 0.005 0.000 0.624 1577 A CB -0.905 18.096 19.000 0.003 0.000 0.822 1577 A HN 0.621 nan 8.150 nan 0.000 0.444 1578 N N -0.215 118.522 118.700 0.062 0.000 2.166 1578 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 1578 N C 2.033 177.656 175.510 0.188 0.000 1.019 1578 N CA 1.497 54.609 53.050 0.103 0.000 0.856 1578 N CB -0.493 38.075 38.487 0.135 0.000 0.993 1578 N HN 0.495 nan 8.380 nan 0.000 0.426 1579 S N 0.159 115.990 115.700 0.218 0.000 2.368 1579 S HA -0.036 4.434 4.470 -0.001 0.000 0.224 1579 S C 2.052 176.771 174.600 0.198 0.000 1.029 1579 S CA 0.753 59.131 58.200 0.298 0.000 0.988 1579 S CB -0.264 63.118 63.200 0.304 0.000 0.838 1579 S HN 0.053 nan 8.310 nan 0.000 0.462 1580 V N 1.994 121.973 119.914 0.108 0.000 2.332 1580 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 1580 V C 2.472 178.604 176.094 0.063 0.000 1.055 1580 V CA 2.110 64.450 62.300 0.066 0.000 1.038 1580 V CB -0.621 31.219 31.823 0.028 0.000 0.651 1580 V HN 0.494 nan 8.190 nan 0.000 0.450 1581 K N -1.168 119.274 120.400 0.070 0.000 2.025 1581 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 1581 K C 2.214 178.858 176.600 0.072 0.000 1.049 1581 K CA 1.988 58.306 56.287 0.053 0.000 0.933 1581 K CB -0.294 32.228 32.500 0.037 0.000 0.714 1581 K HN 0.540 nan 8.250 nan 0.000 0.438 1582 Y N 1.603 121.912 120.300 0.015 0.000 2.301 1582 Y HA 0.024 4.573 4.550 -0.001 0.000 0.295 1582 Y C 1.651 177.602 175.900 0.085 0.000 1.119 1582 Y CA 1.077 59.192 58.100 0.024 0.000 1.162 1582 Y CB 0.169 38.652 38.460 0.038 0.000 1.046 1582 Y HN 0.036 nan 8.280 nan 0.000 0.538 1583 N N -0.002 118.749 118.700 0.085 0.000 2.395 1583 N HA 0.206 4.946 4.740 -0.001 0.000 0.175 1583 N C 0.499 176.023 175.510 0.024 0.000 1.029 1583 N CA 1.220 54.306 53.050 0.060 0.000 0.897 1583 N CB 0.368 39.031 38.487 0.293 0.000 0.991 1583 N HN 0.382 nan 8.380 nan 0.000 0.441 1584 G N 0.738 109.557 108.800 0.032 0.000 2.576 1584 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.686 1584 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.686 1584 G C -2.447 172.470 174.900 0.029 0.000 1.242 1584 G CA -0.807 44.301 45.100 0.012 0.000 0.819 1584 G HN -0.108 nan 8.290 nan 0.000 0.655 1585 P HA -0.008 nan 4.420 nan 0.000 0.218 1585 P C 1.221 178.523 177.300 0.004 0.000 1.148 1585 P CA 1.454 64.558 63.100 0.008 0.000 0.822 1585 P CB 0.245 31.944 31.700 -0.001 0.000 0.784 1586 E N -1.069 119.131 120.200 0.001 0.000 2.481 1586 E HA 0.100 4.450 4.350 -0.001 0.000 0.198 1586 E C 0.577 177.171 176.600 -0.010 0.000 1.027 1586 E CA 0.057 56.452 56.400 -0.008 0.000 0.900 1586 E CB -0.258 29.434 29.700 -0.013 0.000 0.993 1586 E HN 0.090 nan 8.360 nan 0.000 0.482 1587 S N 1.563 117.269 115.700 0.011 0.000 2.568 1587 S HA -0.051 4.419 4.470 -0.001 0.000 0.282 1587 S C 1.519 176.101 174.600 -0.030 0.000 1.338 1587 S CA -0.118 58.087 58.200 0.010 0.000 1.045 1587 S CB 0.939 64.202 63.200 0.105 0.000 0.873 1587 S HN 0.248 nan 8.310 nan 0.000 0.516 1588 Q N 3.434 123.140 119.800 -0.157 0.000 2.124 1588 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 1588 Q C 1.248 177.167 176.000 -0.136 0.000 0.977 1588 Q CA 1.876 57.551 55.803 -0.213 0.000 0.850 1588 Q CB -0.593 27.919 28.738 -0.376 0.000 0.901 1588 Q HN 0.939 nan 8.270 nan 0.000 0.429 1589 Y N 1.525 121.901 120.300 0.128 0.000 2.293 1589 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 1589 Y C 2.560 178.626 175.900 0.276 0.000 1.137 1589 Y CA 1.279 59.530 58.100 0.252 0.000 1.202 1589 Y CB -0.050 38.554 38.460 0.241 0.000 0.990 1589 Y HN 0.149 nan 8.280 nan 0.000 0.537 1590 T N -0.045 114.669 114.554 0.267 0.000 2.857 1590 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 1590 T C 1.691 176.403 174.700 0.020 0.000 1.048 1590 T CA 1.126 63.300 62.100 0.123 0.000 1.139 1590 T CB -0.120 68.800 68.868 0.087 0.000 0.874 1590 T HN 0.281 nan 8.240 nan 0.000 0.455 1591 K N 0.696 121.107 120.400 0.019 0.000 2.103 1591 K HA -0.083 4.237 4.320 -0.001 0.000 0.207 1591 K C 2.464 179.047 176.600 -0.028 0.000 1.048 1591 K CA 1.442 57.718 56.287 -0.019 0.000 0.930 1591 K CB -0.311 32.175 32.500 -0.023 0.000 0.716 1591 K HN 0.247 nan 8.250 nan 0.000 0.444 1592 T N 1.013 115.582 114.554 0.025 0.000 2.737 1592 T HA -0.093 4.256 4.350 -0.001 0.000 0.265 1592 T C 2.042 176.651 174.700 -0.152 0.000 1.038 1592 T CA 1.272 63.389 62.100 0.028 0.000 1.144 1592 T CB -0.220 68.782 68.868 0.224 0.000 0.866 1592 T HN 0.322 nan 8.240 nan 0.000 0.434 1593 A N 1.310 123.923 122.820 -0.345 0.000 1.940 1593 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 1593 A C 2.262 179.629 177.584 -0.360 0.000 1.176 1593 A CA 1.990 53.627 52.037 -0.666 0.000 0.631 1593 A CB -0.751 17.761 19.000 -0.814 0.000 0.814 1593 A HN 0.437 nan 8.150 nan 0.000 0.446 1594 Q N -0.086 119.576 119.800 -0.229 0.000 2.096 1594 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 1594 Q C 1.887 177.766 176.000 -0.201 0.000 0.982 1594 Q CA 2.260 57.945 55.803 -0.196 0.000 0.850 1594 Q CB -0.300 28.360 28.738 -0.130 0.000 0.901 1594 Q HN 0.640 nan 8.270 nan 0.000 0.422 1595 E N -0.215 119.891 120.200 -0.157 0.000 2.150 1595 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 1595 E C 1.706 178.218 176.600 -0.147 0.000 0.985 1595 E CA 1.144 57.468 56.400 -0.127 0.000 0.814 1595 E CB -0.305 29.350 29.700 -0.074 0.000 0.752 1595 E HN 0.562 nan 8.360 nan 0.000 0.466 1596 I N -0.576 119.886 120.570 -0.180 0.000 2.226 1596 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 1596 I C 2.127 178.117 176.117 -0.211 0.000 1.100 1596 I CA 0.779 61.975 61.300 -0.173 0.000 1.374 1596 I CB -0.153 37.715 38.000 -0.219 0.000 1.057 1596 I HN 0.039 nan 8.210 nan 0.000 0.413 1597 V N 1.016 120.751 119.914 -0.298 0.000 2.307 1597 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 1597 V C 2.126 177.910 176.094 -0.517 0.000 1.045 1597 V CA 1.913 63.954 62.300 -0.431 0.000 1.024 1597 V CB -0.849 30.660 31.823 -0.523 0.000 0.651 1597 V HN 0.427 nan 8.190 nan 0.000 0.449 1598 N N 0.107 118.568 118.700 -0.400 0.000 2.104 1598 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 1598 N C 1.749 177.178 175.510 -0.134 0.000 1.024 1598 N CA 1.469 54.351 53.050 -0.279 0.000 0.853 1598 N CB -0.724 37.657 38.487 -0.177 0.000 1.008 1598 N HN 0.372 nan 8.380 nan 0.000 0.424 1599 V N 0.179 120.023 119.914 -0.117 0.000 2.515 1599 V HA -0.182 3.938 4.120 -0.001 0.000 0.250 1599 V C 2.450 178.516 176.094 -0.047 0.000 1.058 1599 V CA 1.549 63.807 62.300 -0.069 0.000 1.064 1599 V CB -0.566 31.220 31.823 -0.062 0.000 0.675 1599 V HN 0.525 nan 8.190 nan 0.000 0.461 1600 C N -0.462 118.815 119.300 -0.038 0.000 2.453 1600 C HA -0.160 4.299 4.460 -0.001 0.000 0.277 1600 C C 2.471 177.558 174.990 0.161 0.000 1.262 1600 C CA 1.387 60.435 59.018 0.050 0.000 1.718 1600 C CB -1.254 26.517 27.740 0.051 0.000 2.031 1600 C HN 0.687 nan 8.230 nan 0.000 0.480 1601 Y N -0.158 120.102 120.300 -0.066 0.000 2.145 1601 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 1601 Y C 3.028 178.883 175.900 -0.074 0.000 1.145 1601 Y CA 1.322 59.388 58.100 -0.057 0.000 1.148 1601 Y CB -0.452 37.977 38.460 -0.052 0.000 0.981 1601 Y HN 0.369 nan 8.280 nan 0.000 0.507 1602 Q N 0.249 120.105 119.800 0.093 0.000 2.084 1602 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 1602 Q C 2.064 178.010 176.000 -0.090 0.000 0.978 1602 Q CA 2.093 57.896 55.803 -0.000 0.000 0.844 1602 Q CB -0.405 28.323 28.738 -0.018 0.000 0.898 1602 Q HN 0.411 nan 8.270 nan 0.000 0.426 1603 T N 1.553 116.016 114.554 -0.151 0.000 2.867 1603 T HA -0.046 4.303 4.350 -0.001 0.000 0.268 1603 T C 1.990 176.406 174.700 -0.473 0.000 1.057 1603 T CA 0.681 62.550 62.100 -0.385 0.000 1.136 1603 T CB -0.107 68.519 68.868 -0.403 0.000 0.874 1603 T HN 0.214 nan 8.240 nan 0.000 0.466 1604 L N 1.392 122.489 121.223 -0.210 0.000 2.083 1604 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 1604 L C 3.107 179.933 176.870 -0.074 0.000 1.083 1604 L CA 1.671 56.438 54.840 -0.121 0.000 0.752 1604 L CB -1.129 40.912 42.059 -0.031 0.000 0.899 1604 L HN 0.461 nan 8.230 nan 0.000 0.433 1605 T N -3.460 111.054 114.554 -0.068 0.000 2.867 1605 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 1605 T C 1.568 176.266 174.700 -0.004 0.000 1.057 1605 T CA 1.117 63.202 62.100 -0.025 0.000 1.136 1605 T CB -0.242 68.615 68.868 -0.018 0.000 0.874 1605 T HN 0.362 nan 8.240 nan 0.000 0.466 1606 E N 0.372 120.537 120.200 -0.059 0.000 2.150 1606 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 1606 E C 1.210 177.946 176.600 0.226 0.000 0.985 1606 E CA 1.049 57.459 56.400 0.017 0.000 0.814 1606 E CB -0.195 29.456 29.700 -0.082 0.000 0.752 1606 E HN 0.764 nan 8.360 nan 0.000 0.466 1607 Y N -0.152 120.158 120.300 0.016 0.000 2.524 1607 Y HA 0.025 4.575 4.550 -0.001 0.000 0.266 1607 Y C 1.477 177.416 175.900 0.065 0.000 1.180 1607 Y CA -0.922 57.197 58.100 0.031 0.000 1.244 1607 Y CB 0.401 38.854 38.460 -0.012 0.000 1.125 1607 Y HN 0.023 nan 8.280 nan 0.000 0.524 1608 D N 1.796 122.306 120.400 0.185 0.000 2.133 1608 D HA -0.269 4.371 4.640 -0.001 0.000 0.192 1608 D C 1.914 178.286 176.300 0.120 0.000 1.001 1608 D CA 1.816 55.888 54.000 0.121 0.000 0.844 1608 D CB 0.167 41.008 40.800 0.069 0.000 0.944 1608 D HN 0.470 nan 8.370 nan 0.000 0.447 1609 E N -1.490 118.784 120.200 0.122 0.000 2.031 1609 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 1609 E C 2.138 178.780 176.600 0.070 0.000 0.994 1609 E CA 1.245 57.694 56.400 0.081 0.000 0.800 1609 E CB -0.194 29.551 29.700 0.076 0.000 0.752 1609 E HN 0.428 nan 8.360 nan 0.000 0.447 1610 H N -0.172 118.934 119.070 0.060 0.000 2.321 1610 H HA -0.050 4.506 4.556 -0.001 0.000 0.300 1610 H C 2.022 177.406 175.328 0.093 0.000 1.087 1610 H CA 1.828 57.905 56.048 0.049 0.000 1.319 1610 H CB 0.004 29.765 29.762 -0.002 0.000 1.379 1610 H HN 0.152 nan 8.280 nan 0.000 0.501 1611 L N -0.858 120.517 121.223 0.253 0.000 2.093 1611 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 1611 L C 2.349 179.345 176.870 0.210 0.000 1.085 1611 L CA 1.416 56.425 54.840 0.282 0.000 0.755 1611 L CB -0.452 41.767 42.059 0.266 0.000 0.904 1611 L HN 0.302 nan 8.230 nan 0.000 0.435 1612 T N -1.190 113.437 114.554 0.122 0.000 2.708 1612 T HA -0.259 4.091 4.350 -0.001 0.000 0.266 1612 T C 1.839 176.556 174.700 0.028 0.000 1.037 1612 T CA 1.473 63.607 62.100 0.056 0.000 1.146 1612 T CB -0.135 68.750 68.868 0.029 0.000 0.865 1612 T HN 0.184 nan 8.240 nan 0.000 0.435 1613 Q N 0.846 120.657 119.800 0.017 0.000 2.084 1613 Q HA 0.028 4.367 4.340 -0.001 0.000 0.202 1613 Q C 2.111 178.112 176.000 0.002 0.000 0.978 1613 Q CA 1.477 57.272 55.803 -0.014 0.000 0.844 1613 Q CB -0.683 28.016 28.738 -0.065 0.000 0.898 1613 Q HN 0.516 nan 8.270 nan 0.000 0.426 1614 L N 0.023 121.277 121.223 0.053 0.000 2.046 1614 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 1614 L C 2.312 179.148 176.870 -0.058 0.000 1.077 1614 L CA 1.510 56.387 54.840 0.062 0.000 0.747 1614 L CB -0.469 41.736 42.059 0.242 0.000 0.896 1614 L HN 0.315 nan 8.230 nan 0.000 0.432 1615 E N 0.286 120.439 120.200 -0.078 0.000 2.085 1615 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 1615 E C 2.172 178.709 176.600 -0.106 0.000 0.994 1615 E CA 1.203 57.492 56.400 -0.185 0.000 0.801 1615 E CB -0.008 29.627 29.700 -0.109 0.000 0.743 1615 E HN 0.461 nan 8.360 nan 0.000 0.453 1616 K N 0.662 121.031 120.400 -0.052 0.000 2.057 1616 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 1616 K C 1.794 178.370 176.600 -0.040 0.000 1.050 1616 K CA 1.339 57.608 56.287 -0.030 0.000 0.935 1616 K CB -0.002 32.489 32.500 -0.016 0.000 0.715 1616 K HN 0.077 nan 8.250 nan 0.000 0.439 1617 D N 1.077 121.449 120.400 -0.046 0.000 2.117 1617 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 1617 D C 1.959 178.219 176.300 -0.066 0.000 0.982 1617 D CA 1.022 54.993 54.000 -0.048 0.000 0.828 1617 D CB -0.137 40.641 40.800 -0.036 0.000 0.967 1617 D HN 0.182 nan 8.370 nan 0.000 0.464 1618 I N 0.590 121.105 120.570 -0.091 0.000 2.286 1618 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 1618 I C 2.753 178.819 176.117 -0.085 0.000 1.115 1618 I CA 0.517 61.752 61.300 -0.108 0.000 1.392 1618 I CB -0.180 37.703 38.000 -0.195 0.000 1.065 1618 I HN 0.115 nan 8.210 nan 0.000 0.418 1619 c N 0.819 119.378 118.600 -0.068 0.000 2.429 1619 c HA -0.179 4.391 4.570 -0.001 0.000 0.277 1619 c C 3.064 177.105 174.090 -0.082 0.000 1.262 1619 c CA 1.949 58.266 56.329 -0.020 0.000 1.733 1619 c CB -0.997 41.534 42.510 0.035 0.000 2.010 1619 c HN 0.491 nan 8.230 nan 0.000 0.483 1620 T N 0.626 115.127 114.554 -0.088 0.000 2.777 1620 T HA -0.054 4.296 4.350 -0.001 0.000 0.266 1620 T C 2.061 176.677 174.700 -0.140 0.000 1.040 1620 T CA 1.625 63.650 62.100 -0.126 0.000 1.141 1620 T CB -0.456 68.364 68.868 -0.081 0.000 0.868 1620 T HN 0.685 nan 8.240 nan 0.000 0.444 1621 A N 1.429 124.188 122.820 -0.102 0.000 1.930 1621 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 1621 A C 2.176 179.702 177.584 -0.096 0.000 1.175 1621 A CA 1.771 53.755 52.037 -0.089 0.000 0.627 1621 A CB -0.426 18.532 19.000 -0.070 0.000 0.815 1621 A HN 0.357 nan 8.150 nan 0.000 0.443 1622 K N 0.562 120.905 120.400 -0.095 0.000 2.057 1622 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 1622 K C 1.949 178.472 176.600 -0.129 0.000 1.049 1622 K CA 2.005 58.251 56.287 -0.068 0.000 0.931 1622 K CB -0.300 32.194 32.500 -0.010 0.000 0.714 1622 K HN 0.610 nan 8.250 nan 0.000 0.440 1623 E N -0.569 119.445 120.200 -0.310 0.000 2.072 1623 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 1623 E C 1.727 178.161 176.600 -0.277 0.000 0.985 1623 E CA 1.118 57.188 56.400 -0.551 0.000 0.801 1623 E CB -0.245 28.836 29.700 -1.032 0.000 0.750 1623 E HN 0.369 nan 8.360 nan 0.000 0.452 1624 A N 1.424 124.124 122.820 -0.200 0.000 2.019 1624 A HA 0.094 4.413 4.320 -0.001 0.000 0.219 1624 A C 1.495 179.031 177.584 -0.081 0.000 1.164 1624 A CA 1.031 52.996 52.037 -0.121 0.000 0.644 1624 A CB -0.650 18.292 19.000 -0.098 0.000 0.805 1624 A HN 0.425 nan 8.150 nan 0.000 0.449 1625 A N 0.000 122.776 122.820 -0.074 0.000 2.254 1625 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 1625 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 1625 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 1625 A HN 0.000 nan 8.150 nan 0.000 0.486