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 1kq5_1_A DATA FIRST_RESID 1368 DATA SEQUENCE MPPRKELVGN KWFIENYENE TESLVIDANK DESIFIGKCS QVLVQIKGKV DATA SEQUENCE NAISLSETES CSVVLDSSIS GMDVIKSNKF GIQVNHSLPQ ISIDKSDGGN DATA SEQUENCE IYLSKESLNT EIYTSCSTAI NVNLPIGEDD DYVEFPISEQ MKHSFADGKF DATA SEQUENCE KSAVFE 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 1368 M HA 0.000 nan 4.480 nan 0.000 0.227 1368 M C 0.000 176.320 176.300 0.033 0.000 1.140 1368 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1368 M CB 0.000 32.634 32.600 0.056 0.000 1.302 1369 P HA 0.582 nan 4.420 nan 0.000 0.278 1369 P C -2.857 174.452 177.300 0.016 0.000 1.258 1369 P CA -1.306 61.795 63.100 0.002 0.000 0.811 1369 P CB -0.327 31.372 31.700 -0.002 0.000 1.063 1370 P HA 0.095 nan 4.420 nan 0.000 0.266 1370 P C -0.088 177.311 177.300 0.165 0.000 1.186 1370 P CA 0.563 63.617 63.100 -0.078 0.000 0.767 1370 P CB 0.373 31.797 31.700 -0.461 0.000 0.820 1371 R N 2.472 123.232 120.500 0.435 0.000 2.604 1371 R HA 0.474 4.814 4.340 -0.000 0.000 0.281 1371 R C -1.062 175.478 176.300 0.399 0.000 1.020 1371 R CA -0.685 55.618 56.100 0.338 0.000 0.899 1371 R CB 1.187 31.645 30.300 0.263 0.000 1.205 1371 R HN 0.229 nan 8.270 nan 0.000 0.450 1372 K N 3.838 124.434 120.400 0.328 0.000 3.335 1372 K HA 0.118 4.438 4.320 -0.000 0.000 0.179 1372 K C -1.740 175.112 176.600 0.420 0.000 1.179 1372 K CA -0.103 56.378 56.287 0.322 0.000 0.763 1372 K CB 0.552 33.217 32.500 0.275 0.000 1.022 1372 K HN 0.865 nan 8.250 nan 0.000 0.560 1373 E N 0.889 121.325 120.200 0.393 0.000 2.277 1373 E HA 0.444 4.794 4.350 -0.000 0.000 0.266 1373 E C -0.954 175.651 176.600 0.008 0.000 0.901 1373 E CA -1.218 55.320 56.400 0.230 0.000 0.782 1373 E CB 2.050 31.811 29.700 0.100 0.000 1.228 1373 E HN 0.040 nan 8.360 nan 0.000 0.424 1374 L N 2.552 123.467 121.223 -0.514 0.000 2.272 1374 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 1374 L C -1.336 175.311 176.870 -0.372 0.000 1.032 1374 L CA -0.650 53.645 54.840 -0.908 0.000 0.810 1374 L CB 1.512 42.608 42.059 -1.605 0.000 1.205 1374 L HN 0.545 nan 8.230 nan 0.000 0.422 1375 V N 7.278 127.086 119.914 -0.175 0.000 2.293 1375 V HA 0.701 4.821 4.120 -0.000 0.000 0.275 1375 V C 0.944 176.992 176.094 -0.077 0.000 1.021 1375 V CA 0.364 62.600 62.300 -0.108 0.000 0.815 1375 V CB -0.034 31.726 31.823 -0.105 0.000 1.025 1375 V HN 1.125 nan 8.190 nan 0.000 0.448 1376 G N 5.792 114.529 108.800 -0.106 0.000 2.687 1376 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.303 1376 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.303 1376 G C 0.407 175.249 174.900 -0.097 0.000 1.209 1376 G CA 0.633 45.688 45.100 -0.075 0.000 0.968 1376 G HN 1.174 nan 8.290 nan 0.000 0.549 1377 N N 0.913 119.578 118.700 -0.058 0.000 2.416 1377 N HA 0.326 5.066 4.740 -0.000 0.000 0.267 1377 N C -0.347 175.142 175.510 -0.036 0.000 1.294 1377 N CA 0.002 53.020 53.050 -0.054 0.000 0.891 1377 N CB 0.576 39.056 38.487 -0.011 0.000 1.238 1377 N HN 0.720 nan 8.380 nan 0.000 0.508 1378 K N 0.477 120.850 120.400 -0.044 0.000 2.579 1378 K HA 0.193 4.513 4.320 -0.000 0.000 0.250 1378 K C -1.357 175.250 176.600 0.010 0.000 0.952 1378 K CA -0.437 55.861 56.287 0.018 0.000 0.857 1378 K CB 1.339 33.941 32.500 0.170 0.000 1.123 1378 K HN 0.084 nan 8.250 nan 0.000 0.433 1379 W N 3.063 124.356 121.300 -0.010 0.000 2.345 1379 W HA 0.253 4.914 4.660 0.001 0.000 0.308 1379 W C -0.350 176.103 176.519 -0.110 0.000 1.273 1379 W CA -0.321 57.040 57.345 0.027 0.000 1.243 1379 W CB 0.466 29.917 29.460 -0.014 0.000 1.260 1379 W HN 0.389 nan 8.180 nan 0.000 0.509 1380 F N 4.896 125.055 119.950 0.348 0.000 2.426 1380 F HA 0.446 4.972 4.527 -0.001 0.000 0.348 1380 F C -0.271 175.670 175.800 0.234 0.000 1.124 1380 F CA -0.975 57.206 58.000 0.301 0.000 1.008 1380 F CB 0.749 39.889 39.000 0.232 0.000 1.139 1380 F HN -0.061 nan 8.300 nan 0.000 0.452 1381 I N 3.400 124.090 120.570 0.200 0.000 2.466 1381 I HA 0.323 4.493 4.170 -0.000 0.000 0.279 1381 I C -0.607 175.504 176.117 -0.012 0.000 1.033 1381 I CA -0.517 60.782 61.300 -0.002 0.000 1.123 1381 I CB 1.087 38.962 38.000 -0.208 0.000 1.237 1381 I HN 0.551 nan 8.210 nan 0.000 0.460 1382 E N 4.417 124.707 120.200 0.151 0.000 2.378 1382 E HA 0.531 4.881 4.350 -0.000 0.000 0.265 1382 E C -0.791 176.015 176.600 0.344 0.000 0.932 1382 E CA -1.185 55.339 56.400 0.206 0.000 0.795 1382 E CB 1.205 31.075 29.700 0.282 0.000 1.296 1382 E HN 0.394 nan 8.360 nan 0.000 0.438 1383 N N 0.904 119.762 118.700 0.263 0.000 2.629 1383 N HA -0.220 4.520 4.740 -0.000 0.000 0.278 1383 N C -1.568 174.139 175.510 0.327 0.000 1.102 1383 N CA 1.064 54.256 53.050 0.236 0.000 0.759 1383 N CB -1.098 37.482 38.487 0.155 0.000 0.911 1383 N HN 0.374 nan 8.380 nan 0.000 0.553 1384 Y N 0.031 120.347 120.300 0.027 0.000 2.373 1384 Y HA 0.346 4.896 4.550 -0.000 0.000 0.336 1384 Y C 0.478 176.386 175.900 0.013 0.000 0.979 1384 Y CA -0.769 57.343 58.100 0.019 0.000 1.080 1384 Y CB 1.392 39.859 38.460 0.012 0.000 1.190 1384 Y HN 0.061 nan 8.280 nan 0.000 0.446 1385 E N 2.144 122.390 120.200 0.076 0.000 2.222 1385 E HA 0.248 4.598 4.350 -0.000 0.000 0.267 1385 E C -0.585 176.046 176.600 0.051 0.000 0.963 1385 E CA -0.982 55.450 56.400 0.053 0.000 0.837 1385 E CB 0.851 30.559 29.700 0.015 0.000 1.183 1385 E HN 0.560 nan 8.360 nan 0.000 0.403 1386 N N 2.608 121.334 118.700 0.044 0.000 2.998 1386 N HA -0.191 4.549 4.740 -0.000 0.000 0.310 1386 N C -0.563 174.971 175.510 0.040 0.000 1.111 1386 N CA 0.843 53.915 53.050 0.036 0.000 0.815 1386 N CB -0.227 38.273 38.487 0.021 0.000 0.986 1386 N HN 0.337 nan 8.380 nan 0.000 0.616 1387 E N 0.900 121.136 120.200 0.060 0.000 2.130 1387 E HA 0.057 4.407 4.350 -0.000 0.000 0.284 1387 E C 1.291 177.915 176.600 0.041 0.000 1.018 1387 E CA -0.219 56.222 56.400 0.068 0.000 0.817 1387 E CB 1.488 31.262 29.700 0.123 0.000 1.078 1387 E HN 0.397 nan 8.360 nan 0.000 0.396 1388 T N 2.124 116.696 114.554 0.029 0.000 2.746 1388 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 1388 T C 0.643 175.352 174.700 0.015 0.000 1.039 1388 T CA 1.238 63.348 62.100 0.017 0.000 1.142 1388 T CB 0.280 69.155 68.868 0.012 0.000 0.866 1388 T HN 0.164 nan 8.240 nan 0.000 0.444 1389 E N 1.408 121.621 120.200 0.022 0.000 2.222 1389 E HA 0.364 4.714 4.350 -0.000 0.000 0.272 1389 E C -0.802 175.807 176.600 0.014 0.000 0.982 1389 E CA -0.211 56.198 56.400 0.015 0.000 0.842 1389 E CB 1.793 31.503 29.700 0.016 0.000 1.144 1389 E HN 0.260 nan 8.360 nan 0.000 0.397 1390 S N 2.346 118.044 115.700 -0.003 0.000 2.516 1390 S HA 0.089 4.558 4.470 -0.000 0.000 0.282 1390 S C -0.217 174.367 174.600 -0.027 0.000 1.286 1390 S CA -0.601 57.587 58.200 -0.020 0.000 1.066 1390 S CB -0.023 63.158 63.200 -0.032 0.000 0.884 1390 S HN 0.328 nan 8.310 nan 0.000 0.491 1391 L N 7.814 129.009 121.223 -0.046 0.000 2.278 1391 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 1391 L C -0.666 176.128 176.870 -0.127 0.000 1.072 1391 L CA 0.182 54.976 54.840 -0.077 0.000 0.819 1391 L CB 0.664 42.645 42.059 -0.130 0.000 1.176 1391 L HN 0.506 nan 8.230 nan 0.000 0.435 1392 V N 6.557 126.394 119.914 -0.128 0.000 2.630 1392 V HA 0.543 4.663 4.120 -0.000 0.000 0.305 1392 V C 0.099 176.032 176.094 -0.267 0.000 1.046 1392 V CA -0.595 61.605 62.300 -0.167 0.000 0.934 1392 V CB 1.920 33.673 31.823 -0.117 0.000 1.003 1392 V HN 0.586 nan 8.190 nan 0.000 0.451 1393 I N 2.236 122.609 120.570 -0.328 0.000 2.534 1393 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 1393 I C -1.408 174.489 176.117 -0.367 0.000 1.077 1393 I CA -0.431 60.547 61.300 -0.538 0.000 1.051 1393 I CB 2.249 39.785 38.000 -0.775 0.000 1.234 1393 I HN 0.586 nan 8.210 nan 0.000 0.425 1394 D N 5.999 126.226 120.400 -0.287 0.000 2.467 1394 D HA 0.516 5.156 4.640 -0.000 0.000 0.220 1394 D C 0.055 176.332 176.300 -0.039 0.000 1.103 1394 D CA 0.036 53.965 54.000 -0.118 0.000 0.886 1394 D CB 1.356 42.131 40.800 -0.043 0.000 1.025 1394 D HN 0.574 nan 8.370 nan 0.000 0.514 1395 A N 3.163 125.958 122.820 -0.041 0.000 2.239 1395 A HA 0.622 4.942 4.320 -0.000 0.000 0.303 1395 A C 0.073 177.718 177.584 0.101 0.000 1.114 1395 A CA -0.664 51.429 52.037 0.093 0.000 0.871 1395 A CB 0.727 19.758 19.000 0.052 0.000 1.201 1395 A HN 0.494 nan 8.150 nan 0.000 0.506 1396 N N -0.903 117.876 118.700 0.132 0.000 2.312 1396 N HA 0.211 4.951 4.740 -0.000 0.000 0.296 1396 N C 0.054 175.611 175.510 0.078 0.000 1.193 1396 N CA -0.386 52.719 53.050 0.092 0.000 0.773 1396 N CB 1.888 40.431 38.487 0.094 0.000 1.435 1396 N HN 0.713 nan 8.380 nan 0.000 0.484 1397 K N -0.475 119.959 120.400 0.057 0.000 2.442 1397 K HA -0.117 4.203 4.320 -0.000 0.000 0.198 1397 K C 0.191 176.819 176.600 0.046 0.000 1.044 1397 K CA 1.481 57.797 56.287 0.048 0.000 0.948 1397 K CB -0.096 32.428 32.500 0.040 0.000 0.762 1397 K HN 0.437 nan 8.250 nan 0.000 0.472 1398 D N 0.406 120.837 120.400 0.050 0.000 2.369 1398 D HA 0.027 4.667 4.640 -0.000 0.000 0.211 1398 D C -0.214 176.115 176.300 0.048 0.000 1.077 1398 D CA -0.124 53.900 54.000 0.041 0.000 0.842 1398 D CB 0.088 40.907 40.800 0.032 0.000 0.947 1398 D HN 0.322 nan 8.370 nan 0.000 0.509 1399 E N 0.053 120.299 120.200 0.076 0.000 2.250 1399 E HA 0.559 4.909 4.350 -0.000 0.000 0.269 1399 E C -0.613 176.047 176.600 0.100 0.000 1.018 1399 E CA -0.700 55.762 56.400 0.102 0.000 0.873 1399 E CB 1.531 31.353 29.700 0.203 0.000 1.134 1399 E HN -0.102 nan 8.360 nan 0.000 0.403 1400 S N 1.143 116.902 115.700 0.097 0.000 2.542 1400 S HA 0.507 4.977 4.470 -0.000 0.000 0.293 1400 S C -0.670 173.987 174.600 0.094 0.000 1.089 1400 S CA -0.765 57.475 58.200 0.066 0.000 0.961 1400 S CB 0.944 64.157 63.200 0.022 0.000 1.062 1400 S HN 0.289 nan 8.310 nan 0.000 0.483 1401 I N 2.682 123.285 120.570 0.055 0.000 2.406 1401 I HA 0.450 4.619 4.170 -0.000 0.000 0.290 1401 I C -1.050 175.055 176.117 -0.020 0.000 0.999 1401 I CA -0.527 60.797 61.300 0.040 0.000 1.124 1401 I CB 1.084 39.076 38.000 -0.013 0.000 1.289 1401 I HN 0.623 nan 8.210 nan 0.000 0.441 1402 F N 7.925 127.726 119.950 -0.249 0.000 2.467 1402 F HA 0.660 5.188 4.527 0.001 0.000 0.336 1402 F C -0.810 174.885 175.800 -0.176 0.000 1.123 1402 F CA -0.761 57.067 58.000 -0.286 0.000 0.964 1402 F CB 1.179 39.852 39.000 -0.545 0.000 1.136 1402 F HN 0.254 nan 8.300 nan 0.000 0.447 1403 I N 5.666 125.575 120.570 -1.101 0.000 2.418 1403 I HA 0.687 4.857 4.170 -0.000 0.000 0.287 1403 I C -0.009 175.476 176.117 -1.054 0.000 1.008 1403 I CA -0.638 60.191 61.300 -0.786 0.000 1.104 1403 I CB 1.739 39.482 38.000 -0.428 0.000 1.264 1403 I HN 0.769 nan 8.210 nan 0.000 0.438 1404 G N 3.130 111.545 108.800 -0.642 0.000 2.690 1404 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 1404 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 1404 G C -0.978 173.905 174.900 -0.028 0.000 1.403 1404 G CA -0.873 44.050 45.100 -0.295 0.000 0.864 1404 G HN 0.514 nan 8.290 nan 0.000 0.480 1405 K N -1.285 119.135 120.400 0.034 0.000 3.730 1405 K HA -0.181 4.139 4.320 -0.000 0.000 0.276 1405 K C -0.393 176.248 176.600 0.068 0.000 0.904 1405 K CA 0.682 57.009 56.287 0.068 0.000 0.741 1405 K CB -1.786 30.779 32.500 0.108 0.000 1.542 1405 K HN 0.529 nan 8.250 nan 0.000 0.446 1406 C N -0.066 119.256 119.300 0.036 0.000 2.889 1406 C HA 0.729 5.189 4.460 -0.000 0.000 0.307 1406 C C -0.123 174.896 174.990 0.047 0.000 1.251 1406 C CA -0.699 58.352 59.018 0.056 0.000 1.593 1406 C CB 2.475 30.221 27.740 0.010 0.000 2.104 1406 C HN 0.534 nan 8.230 nan 0.000 0.476 1407 S N 1.631 117.369 115.700 0.064 0.000 2.575 1407 S HA 0.480 4.950 4.470 -0.000 0.000 0.278 1407 S C -1.317 173.314 174.600 0.051 0.000 1.139 1407 S CA -0.397 57.833 58.200 0.050 0.000 0.954 1407 S CB 1.550 64.778 63.200 0.046 0.000 1.054 1407 S HN 0.765 nan 8.310 nan 0.000 0.483 1408 Q N 0.563 120.386 119.800 0.039 0.000 2.453 1408 Q HA -0.136 4.204 4.340 -0.000 0.000 0.350 1408 Q C -1.053 174.971 176.000 0.040 0.000 1.447 1408 Q CA 0.489 56.312 55.803 0.033 0.000 0.968 1408 Q CB -1.595 27.162 28.738 0.031 0.000 1.175 1408 Q HN 0.567 nan 8.270 nan 0.000 0.354 1409 V N 0.838 120.769 119.914 0.028 0.000 3.049 1409 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 1409 V C -0.196 175.891 176.094 -0.012 0.000 1.148 1409 V CA -0.925 61.386 62.300 0.019 0.000 0.990 1409 V CB 2.820 34.649 31.823 0.011 0.000 1.039 1409 V HN 0.442 nan 8.190 nan 0.000 0.430 1410 L N 3.629 124.836 121.223 -0.027 0.000 2.442 1410 L HA 0.635 4.975 4.340 -0.000 0.000 0.261 1410 L C -1.034 175.792 176.870 -0.072 0.000 1.000 1410 L CA -0.379 54.436 54.840 -0.042 0.000 0.882 1410 L CB 1.377 43.417 42.059 -0.032 0.000 1.207 1410 L HN 0.529 nan 8.230 nan 0.000 0.443 1411 V N 3.891 123.746 119.914 -0.100 0.000 2.530 1411 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 1411 V C 0.103 176.126 176.094 -0.119 0.000 1.048 1411 V CA -0.226 61.991 62.300 -0.138 0.000 0.997 1411 V CB 1.321 33.040 31.823 -0.172 0.000 0.987 1411 V HN 0.780 nan 8.190 nan 0.000 0.477 1412 Q N 4.606 124.327 119.800 -0.131 0.000 2.381 1412 Q HA 0.491 4.831 4.340 -0.000 0.000 0.263 1412 Q C -1.113 174.800 176.000 -0.146 0.000 1.030 1412 Q CA -0.541 55.192 55.803 -0.117 0.000 0.772 1412 Q CB 1.167 29.847 28.738 -0.096 0.000 1.232 1412 Q HN 0.787 nan 8.270 nan 0.000 0.476 1413 I N 4.468 124.955 120.570 -0.139 0.000 2.308 1413 I HA 0.207 4.377 4.170 -0.000 0.000 0.293 1413 I C -0.053 175.988 176.117 -0.127 0.000 1.078 1413 I CA -0.164 61.045 61.300 -0.152 0.000 1.292 1413 I CB 0.585 38.507 38.000 -0.130 0.000 1.423 1413 I HN 0.328 nan 8.210 nan 0.000 0.493 1414 K N 5.251 125.574 120.400 -0.128 0.000 2.201 1414 K HA 0.668 4.988 4.320 -0.000 0.000 0.278 1414 K C 0.307 176.865 176.600 -0.069 0.000 1.027 1414 K CA -0.367 55.862 56.287 -0.096 0.000 0.909 1414 K CB 1.602 34.052 32.500 -0.083 0.000 1.062 1414 K HN 0.845 nan 8.250 nan 0.000 0.465 1415 G N 1.952 110.720 108.800 -0.052 0.000 2.690 1415 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 1415 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 1415 G C -0.886 174.009 174.900 -0.008 0.000 1.277 1415 G CA -0.835 44.257 45.100 -0.014 0.000 0.799 1415 G HN 0.626 nan 8.290 nan 0.000 0.613 1416 K N -0.538 119.876 120.400 0.023 0.000 2.355 1416 K HA 0.602 4.922 4.320 -0.000 0.000 0.270 1416 K C 0.801 177.420 176.600 0.031 0.000 1.003 1416 K CA -0.013 56.293 56.287 0.031 0.000 0.957 1416 K CB 0.776 33.306 32.500 0.051 0.000 0.939 1416 K HN 1.640 nan 8.250 nan 0.000 0.482 1417 V N 0.268 120.199 119.914 0.028 0.000 3.160 1417 V HA 0.323 4.443 4.120 -0.000 0.000 0.310 1417 V C 0.278 176.393 176.094 0.035 0.000 1.181 1417 V CA -0.803 61.520 62.300 0.038 0.000 1.047 1417 V CB 1.632 33.474 31.823 0.032 0.000 1.068 1417 V HN 0.979 nan 8.190 nan 0.000 0.441 1418 N N 0.470 119.193 118.700 0.039 0.000 2.333 1418 N HA 0.469 5.209 4.740 -0.000 0.000 0.178 1418 N C 0.187 175.711 175.510 0.023 0.000 1.018 1418 N CA 1.080 54.147 53.050 0.030 0.000 0.882 1418 N CB 0.320 38.825 38.487 0.029 0.000 0.984 1418 N HN 1.308 nan 8.380 nan 0.000 0.434 1419 A N -0.534 122.299 122.820 0.022 0.000 2.586 1419 A HA 0.601 4.921 4.320 -0.000 0.000 0.291 1419 A C -1.791 175.797 177.584 0.008 0.000 1.062 1419 A CA -0.676 51.369 52.037 0.013 0.000 0.666 1419 A CB 0.825 19.832 19.000 0.012 0.000 1.281 1419 A HN 0.080 nan 8.150 nan 0.000 0.421 1420 I N 0.708 121.275 120.570 -0.004 0.000 2.607 1420 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 1420 I C -0.390 175.709 176.117 -0.031 0.000 1.129 1420 I CA -0.491 60.794 61.300 -0.025 0.000 1.042 1420 I CB 2.338 40.314 38.000 -0.039 0.000 1.242 1420 I HN 0.572 nan 8.210 nan 0.000 0.421 1421 S N 6.209 121.883 115.700 -0.044 0.000 2.614 1421 S HA 0.628 5.098 4.470 -0.000 0.000 0.288 1421 S C -1.475 173.010 174.600 -0.193 0.000 1.137 1421 S CA -0.460 57.717 58.200 -0.039 0.000 0.992 1421 S CB 1.392 64.675 63.200 0.138 0.000 1.026 1421 S HN 0.467 nan 8.310 nan 0.000 0.486 1422 L N 4.795 125.899 121.223 -0.199 0.000 2.280 1422 L HA 0.740 5.080 4.340 -0.000 0.000 0.287 1422 L C -0.352 176.387 176.870 -0.219 0.000 1.023 1422 L CA 0.327 55.006 54.840 -0.268 0.000 0.819 1422 L CB 1.418 43.331 42.059 -0.244 0.000 1.212 1422 L HN 0.634 nan 8.230 nan 0.000 0.420 1423 S N 3.698 119.241 115.700 -0.261 0.000 2.538 1423 S HA 0.473 4.943 4.470 -0.000 0.000 0.288 1423 S C -0.871 173.702 174.600 -0.045 0.000 1.108 1423 S CA -0.495 57.663 58.200 -0.069 0.000 0.971 1423 S CB 0.804 64.117 63.200 0.187 0.000 1.041 1423 S HN 0.708 nan 8.310 nan 0.000 0.483 1424 E N 1.779 121.982 120.200 0.006 0.000 2.332 1424 E HA -0.174 4.176 4.350 -0.000 0.000 0.162 1424 E C -0.385 176.219 176.600 0.008 0.000 1.637 1424 E CA 0.986 57.401 56.400 0.025 0.000 0.654 1424 E CB -1.651 28.087 29.700 0.063 0.000 1.072 1424 E HN 0.732 nan 8.360 nan 0.000 0.336 1425 T N -1.179 113.375 114.554 -0.000 0.000 2.896 1425 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 1425 T C -0.610 174.115 174.700 0.040 0.000 1.108 1425 T CA -1.152 60.952 62.100 0.007 0.000 1.004 1425 T CB 2.713 71.566 68.868 -0.024 0.000 1.159 1425 T HN 0.082 nan 8.240 nan 0.000 0.499 1426 E N 0.806 121.033 120.200 0.045 0.000 2.241 1426 E HA 0.434 4.784 4.350 -0.000 0.000 0.263 1426 E C -0.683 175.948 176.600 0.052 0.000 0.882 1426 E CA -0.831 55.602 56.400 0.055 0.000 0.769 1426 E CB 1.823 31.549 29.700 0.044 0.000 1.185 1426 E HN 0.883 nan 8.360 nan 0.000 0.415 1427 S N 0.455 116.191 115.700 0.060 0.000 3.608 1427 S HA -0.164 4.306 4.470 -0.000 0.000 0.382 1427 S C -0.086 174.540 174.600 0.044 0.000 0.945 1427 S CA 0.486 58.714 58.200 0.045 0.000 1.256 1427 S CB -1.567 61.650 63.200 0.029 0.000 0.913 1427 S HN 0.560 nan 8.310 nan 0.000 0.518 1428 C N 1.548 120.885 119.300 0.062 0.000 2.614 1428 C HA 0.849 5.309 4.460 -0.000 0.000 0.320 1428 C C 0.681 175.707 174.990 0.060 0.000 1.200 1428 C CA -0.531 58.511 59.018 0.040 0.000 1.700 1428 C CB 2.130 29.879 27.740 0.015 0.000 2.275 1428 C HN 0.653 nan 8.230 nan 0.000 0.492 1429 S N 0.717 116.432 115.700 0.026 0.000 2.571 1429 S HA 0.629 5.099 4.470 -0.000 0.000 0.284 1429 S C -1.029 173.572 174.600 0.001 0.000 1.128 1429 S CA -0.477 57.743 58.200 0.034 0.000 0.970 1429 S CB 1.628 64.837 63.200 0.015 0.000 1.039 1429 S HN 0.501 nan 8.310 nan 0.000 0.485 1430 V N 3.247 123.170 119.914 0.015 0.000 2.384 1430 V HA 0.477 4.597 4.120 -0.000 0.000 0.287 1430 V C -0.528 175.556 176.094 -0.016 0.000 1.020 1430 V CA -0.619 61.667 62.300 -0.023 0.000 0.850 1430 V CB 1.626 33.429 31.823 -0.033 0.000 0.987 1430 V HN 0.693 nan 8.190 nan 0.000 0.436 1431 V N 7.100 126.988 119.914 -0.044 0.000 2.313 1431 V HA 0.532 4.652 4.120 -0.000 0.000 0.278 1431 V C -0.270 175.785 176.094 -0.065 0.000 1.017 1431 V CA -0.384 61.889 62.300 -0.045 0.000 0.823 1431 V CB 1.169 32.959 31.823 -0.055 0.000 1.010 1431 V HN 0.776 nan 8.190 nan 0.000 0.443 1432 L N 1.371 122.560 121.223 -0.058 0.000 2.333 1432 L HA 0.835 5.175 4.340 -0.000 0.000 0.263 1432 L C 0.234 177.036 176.870 -0.114 0.000 1.014 1432 L CA -0.383 54.410 54.840 -0.079 0.000 0.820 1432 L CB 1.741 43.767 42.059 -0.055 0.000 1.352 1432 L HN 0.212 nan 8.230 nan 0.000 0.421 1433 D N 0.499 120.798 120.400 -0.167 0.000 2.232 1433 D HA 0.131 4.771 4.640 -0.000 0.000 0.220 1433 D C 0.279 176.481 176.300 -0.165 0.000 0.982 1433 D CA 1.627 55.426 54.000 -0.334 0.000 0.892 1433 D CB 0.166 40.722 40.800 -0.407 0.000 1.040 1433 D HN 0.777 nan 8.370 nan 0.000 0.463 1434 S N -1.691 113.976 115.700 -0.055 0.000 2.588 1434 S HA 0.610 5.080 4.470 -0.000 0.000 0.269 1434 S C -0.980 173.633 174.600 0.022 0.000 1.157 1434 S CA -0.906 57.312 58.200 0.031 0.000 0.824 1434 S CB 2.365 65.629 63.200 0.107 0.000 1.126 1434 S HN 0.035 nan 8.310 nan 0.000 0.464 1435 S N 0.590 116.309 115.700 0.031 0.000 2.668 1435 S HA 0.486 4.956 4.470 -0.000 0.000 0.277 1435 S C 0.638 175.256 174.600 0.030 0.000 1.170 1435 S CA -0.941 57.274 58.200 0.025 0.000 0.994 1435 S CB 0.443 63.653 63.200 0.015 0.000 1.051 1435 S HN 0.723 nan 8.310 nan 0.000 0.484 1436 I N 3.615 124.202 120.570 0.029 0.000 2.118 1436 I HA -0.170 4.000 4.170 -0.000 0.000 0.241 1436 I C 2.372 178.503 176.117 0.023 0.000 1.070 1436 I CA 1.986 63.302 61.300 0.027 0.000 1.327 1436 I CB -0.307 37.708 38.000 0.025 0.000 1.034 1436 I HN 0.828 nan 8.210 nan 0.000 0.405 1437 S N -0.484 115.227 115.700 0.019 0.000 2.540 1437 S HA 0.457 4.927 4.470 -0.000 0.000 0.218 1437 S C 0.791 175.399 174.600 0.014 0.000 0.977 1437 S CA 0.137 58.345 58.200 0.014 0.000 0.918 1437 S CB 0.345 63.549 63.200 0.007 0.000 0.806 1437 S HN 0.714 nan 8.310 nan 0.000 0.496 1438 G N 0.995 109.807 108.800 0.019 0.000 2.451 1438 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.208 1438 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.208 1438 G C -0.796 174.110 174.900 0.011 0.000 1.248 1438 G CA -0.265 44.848 45.100 0.022 0.000 0.989 1438 G HN 0.861 nan 8.290 nan 0.000 0.559 1439 M N -0.152 119.453 119.600 0.008 0.000 2.520 1439 M HA 0.630 5.110 4.480 -0.000 0.000 0.283 1439 M C -2.075 174.211 176.300 -0.023 0.000 1.237 1439 M CA -0.831 54.462 55.300 -0.012 0.000 0.885 1439 M CB 2.270 34.860 32.600 -0.017 0.000 1.727 1439 M HN 0.620 nan 8.290 nan 0.000 0.468 1440 D N 2.125 122.498 120.400 -0.045 0.000 2.619 1440 D HA 0.627 5.266 4.640 -0.000 0.000 0.241 1440 D C -1.447 174.779 176.300 -0.124 0.000 1.087 1440 D CA -0.174 53.792 54.000 -0.058 0.000 0.851 1440 D CB 2.849 43.634 40.800 -0.024 0.000 1.474 1440 D HN 0.404 nan 8.370 nan 0.000 0.478 1441 V N 2.960 122.770 119.914 -0.174 0.000 2.525 1441 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 1441 V C -0.286 175.687 176.094 -0.201 0.000 1.034 1441 V CA -0.738 61.377 62.300 -0.309 0.000 0.863 1441 V CB 2.169 33.583 31.823 -0.682 0.000 0.999 1441 V HN 0.472 nan 8.190 nan 0.000 0.423 1442 I N 3.994 124.481 120.570 -0.139 0.000 2.619 1442 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 1442 I C -0.072 176.024 176.117 -0.036 0.000 1.100 1442 I CA -0.669 60.595 61.300 -0.060 0.000 1.043 1442 I CB 1.723 39.718 38.000 -0.008 0.000 1.239 1442 I HN 0.747 nan 8.210 nan 0.000 0.420 1443 K N 3.836 124.232 120.400 -0.007 0.000 3.451 1443 K HA -0.130 4.190 4.320 -0.000 0.000 0.273 1443 K C -0.885 175.725 176.600 0.016 0.000 0.944 1443 K CA 0.546 56.844 56.287 0.018 0.000 0.734 1443 K CB -1.410 31.107 32.500 0.029 0.000 1.437 1443 K HN 0.562 nan 8.250 nan 0.000 0.454 1444 S N 1.056 116.767 115.700 0.019 0.000 2.672 1444 S HA 0.390 4.860 4.470 -0.000 0.000 0.291 1444 S C -0.555 174.168 174.600 0.206 0.000 1.145 1444 S CA -1.120 57.114 58.200 0.056 0.000 1.013 1444 S CB 1.251 64.413 63.200 -0.064 0.000 1.017 1444 S HN 0.243 nan 8.310 nan 0.000 0.487 1445 N N 2.409 121.215 118.700 0.176 0.000 2.370 1445 N HA 0.404 5.144 4.740 -0.000 0.000 0.303 1445 N C -0.678 174.919 175.510 0.144 0.000 1.103 1445 N CA -0.680 52.470 53.050 0.167 0.000 0.848 1445 N CB 0.900 39.442 38.487 0.091 0.000 1.235 1445 N HN 0.433 nan 8.380 nan 0.000 0.496 1446 K N 0.064 120.503 120.400 0.065 0.000 3.096 1446 K HA -0.180 4.140 4.320 -0.000 0.000 0.266 1446 K C -0.489 176.129 176.600 0.030 0.000 1.043 1446 K CA 0.572 56.859 56.287 -0.001 0.000 0.758 1446 K CB -2.204 30.308 32.500 0.020 0.000 1.260 1446 K HN 0.641 nan 8.250 nan 0.000 0.481 1447 F N -1.037 118.915 119.950 0.003 0.000 2.432 1447 F HA 0.744 5.271 4.527 -0.001 0.000 0.329 1447 F C 0.668 176.475 175.800 0.011 0.000 1.076 1447 F CA -0.716 57.283 58.000 -0.001 0.000 1.018 1447 F CB 1.677 40.671 39.000 -0.009 0.000 1.201 1447 F HN -0.012 nan 8.300 nan 0.000 0.489 1448 G N 3.298 112.194 108.800 0.160 0.000 2.707 1448 G HA2 0.637 4.597 3.960 -0.000 0.000 0.299 1448 G HA3 0.637 4.597 3.960 -0.000 0.000 0.299 1448 G C -1.757 173.262 174.900 0.198 0.000 1.442 1448 G CA -0.846 44.311 45.100 0.095 0.000 1.009 1448 G HN 0.798 nan 8.290 nan 0.000 0.515 1449 I N 1.156 121.858 120.570 0.219 0.000 2.433 1449 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 1449 I C -0.306 175.906 176.117 0.159 0.000 1.001 1449 I CA -0.703 60.702 61.300 0.175 0.000 1.119 1449 I CB 2.472 40.587 38.000 0.191 0.000 1.289 1449 I HN 0.337 nan 8.210 nan 0.000 0.438 1450 Q N 5.935 125.795 119.800 0.100 0.000 2.309 1450 Q HA 0.469 4.809 4.340 -0.000 0.000 0.270 1450 Q C -1.843 174.197 176.000 0.066 0.000 1.023 1450 Q CA -0.603 55.259 55.803 0.099 0.000 0.758 1450 Q CB 2.426 31.180 28.738 0.026 0.000 1.247 1450 Q HN 0.515 nan 8.270 nan 0.000 0.455 1451 V N 5.162 125.130 119.914 0.090 0.000 2.333 1451 V HA 0.150 4.270 4.120 -0.000 0.000 0.274 1451 V C 0.732 176.871 176.094 0.076 0.000 1.028 1451 V CA -0.525 61.814 62.300 0.064 0.000 0.851 1451 V CB 1.109 32.977 31.823 0.074 0.000 1.000 1451 V HN 0.774 nan 8.190 nan 0.000 0.456 1452 N N 2.503 121.208 118.700 0.008 0.000 2.216 1452 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 1452 N C 1.071 176.700 175.510 0.198 0.000 1.017 1452 N CA 1.426 54.484 53.050 0.013 0.000 0.861 1452 N CB 0.213 38.586 38.487 -0.190 0.000 0.986 1452 N HN 0.815 nan 8.380 nan 0.000 0.428 1453 H N -1.166 117.926 119.070 0.037 0.000 4.375 1453 H HA 0.310 4.867 4.556 0.001 0.000 0.127 1453 H C 0.215 175.563 175.328 0.033 0.000 1.246 1453 H CA -0.182 55.885 56.048 0.031 0.000 1.022 1453 H CB 0.726 30.502 29.762 0.022 0.000 1.472 1453 H HN 0.079 nan 8.280 nan 0.000 0.308 1454 S N 0.508 116.318 115.700 0.183 0.000 2.656 1454 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 1454 S C -2.127 172.517 174.600 0.073 0.000 1.168 1454 S CA -0.937 57.324 58.200 0.102 0.000 0.817 1454 S CB 2.508 65.755 63.200 0.079 0.000 1.146 1454 S HN 0.372 nan 8.310 nan 0.000 0.475 1455 L N -2.754 118.503 121.223 0.057 0.000 2.735 1455 L HA 0.571 4.911 4.340 -0.000 0.000 0.258 1455 L C -2.443 174.454 176.870 0.046 0.000 0.920 1455 L CA -1.392 53.476 54.840 0.047 0.000 0.958 1455 L CB -0.344 41.740 42.059 0.041 0.000 1.499 1455 L HN 0.462 nan 8.230 nan 0.000 0.441 1456 P HA -0.174 nan 4.420 nan 0.000 0.214 1456 P C -0.341 177.003 177.300 0.073 0.000 1.163 1456 P CA 1.722 64.853 63.100 0.052 0.000 0.889 1456 P CB 0.420 32.148 31.700 0.047 0.000 0.790 1457 Q N -1.464 118.384 119.800 0.081 0.000 2.553 1457 Q HA 0.690 5.030 4.340 -0.000 0.000 0.293 1457 Q C -1.349 174.709 176.000 0.096 0.000 1.038 1457 Q CA -1.045 54.831 55.803 0.122 0.000 0.777 1457 Q CB 1.880 30.749 28.738 0.217 0.000 1.487 1457 Q HN -0.021 nan 8.270 nan 0.000 0.426 1458 I N 1.490 122.132 120.570 0.119 0.000 2.499 1458 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 1458 I C -0.985 175.206 176.117 0.123 0.000 1.048 1458 I CA -0.789 60.561 61.300 0.083 0.000 1.062 1458 I CB 2.294 40.336 38.000 0.070 0.000 1.238 1458 I HN 0.700 nan 8.210 nan 0.000 0.426 1459 S N 7.437 123.183 115.700 0.076 0.000 2.449 1459 S HA 0.727 5.197 4.470 -0.000 0.000 0.310 1459 S C -0.838 173.773 174.600 0.018 0.000 1.096 1459 S CA -0.436 57.818 58.200 0.090 0.000 1.095 1459 S CB 0.657 63.882 63.200 0.041 0.000 1.007 1459 S HN 0.444 nan 8.310 nan 0.000 0.474 1460 I N 3.936 124.536 120.570 0.050 0.000 2.406 1460 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 1460 I C -0.655 175.484 176.117 0.036 0.000 0.999 1460 I CA -0.537 60.767 61.300 0.006 0.000 1.124 1460 I CB 1.964 40.026 38.000 0.103 0.000 1.289 1460 I HN 0.569 nan 8.210 nan 0.000 0.441 1461 D N 5.027 125.429 120.400 0.004 0.000 2.732 1461 D HA 0.310 4.950 4.640 -0.000 0.000 0.229 1461 D C -0.539 175.776 176.300 0.026 0.000 1.152 1461 D CA -0.672 53.344 54.000 0.025 0.000 0.854 1461 D CB 1.510 42.320 40.800 0.016 0.000 1.590 1461 D HN 0.390 nan 8.370 nan 0.000 0.468 1462 K N 0.768 121.193 120.400 0.041 0.000 3.264 1462 K HA -0.141 4.179 4.320 -0.000 0.000 0.267 1462 K C -0.657 175.976 176.600 0.055 0.000 0.886 1462 K CA 0.672 56.985 56.287 0.045 0.000 0.665 1462 K CB -1.383 31.137 32.500 0.034 0.000 1.447 1462 K HN 0.261 nan 8.250 nan 0.000 0.464 1463 S N 0.504 116.255 115.700 0.085 0.000 2.532 1463 S HA 0.353 4.823 4.470 -0.000 0.000 0.301 1463 S C -0.592 174.109 174.600 0.167 0.000 1.083 1463 S CA -0.986 57.298 58.200 0.140 0.000 1.025 1463 S CB 1.773 65.080 63.200 0.178 0.000 1.056 1463 S HN 0.111 nan 8.310 nan 0.000 0.494 1464 D N 1.472 121.969 120.400 0.162 0.000 2.471 1464 D HA 0.530 5.170 4.640 -0.000 0.000 0.245 1464 D C 0.132 176.473 176.300 0.068 0.000 1.116 1464 D CA 0.319 54.380 54.000 0.101 0.000 0.853 1464 D CB 1.266 42.106 40.800 0.066 0.000 1.123 1464 D HN 0.890 nan 8.370 nan 0.000 0.540 1465 G N 1.713 110.516 108.800 0.005 0.000 3.316 1465 G HA2 0.298 4.258 3.960 -0.000 0.000 0.445 1465 G HA3 0.298 4.258 3.960 -0.000 0.000 0.445 1465 G C 0.065 174.754 174.900 -0.351 0.000 1.002 1465 G CA -0.443 44.591 45.100 -0.110 0.000 0.818 1465 G HN 0.724 nan 8.290 nan 0.000 0.404 1466 G N 1.188 109.628 108.800 -0.600 0.000 2.696 1466 G HA2 0.714 4.674 3.960 -0.000 0.000 0.295 1466 G HA3 0.714 4.674 3.960 -0.000 0.000 0.295 1466 G C -0.921 173.533 174.900 -0.743 0.000 1.398 1466 G CA -0.818 43.416 45.100 -1.444 0.000 0.920 1466 G HN 0.666 nan 8.290 nan 0.000 0.492 1467 N N 0.877 119.216 118.700 -0.602 0.000 2.549 1467 N HA 0.331 5.071 4.740 -0.000 0.000 0.281 1467 N C -1.113 174.295 175.510 -0.170 0.000 1.084 1467 N CA -0.342 52.531 53.050 -0.296 0.000 0.862 1467 N CB 2.337 40.736 38.487 -0.146 0.000 1.333 1467 N HN 0.258 nan 8.380 nan 0.000 0.523 1468 I N 1.879 122.321 120.570 -0.213 0.000 2.499 1468 I HA 0.280 4.450 4.170 -0.000 0.000 0.296 1468 I C -0.551 175.338 176.117 -0.379 0.000 0.992 1468 I CA -0.256 60.978 61.300 -0.110 0.000 1.297 1468 I CB 0.445 38.426 38.000 -0.031 0.000 1.410 1468 I HN 0.334 nan 8.210 nan 0.000 0.507 1469 Y N 5.635 125.857 120.300 -0.129 0.000 2.488 1469 Y HA 0.466 5.016 4.550 0.001 0.000 0.330 1469 Y C -0.110 175.755 175.900 -0.059 0.000 1.013 1469 Y CA -0.504 57.446 58.100 -0.251 0.000 1.304 1469 Y CB 0.765 39.005 38.460 -0.366 0.000 1.098 1469 Y HN 0.344 nan 8.280 nan 0.000 0.498 1470 L N 1.626 122.899 121.223 0.084 0.000 2.540 1470 L HA 0.550 4.890 4.340 -0.000 0.000 0.215 1470 L C 0.576 177.589 176.870 0.239 0.000 1.204 1470 L CA -0.568 54.352 54.840 0.135 0.000 0.841 1470 L CB 0.720 42.823 42.059 0.073 0.000 1.420 1470 L HN 0.578 nan 8.230 nan 0.000 0.519 1471 S N -1.933 113.872 115.700 0.175 0.000 2.595 1471 S HA 0.358 4.828 4.470 -0.000 0.000 0.281 1471 S C 0.149 174.815 174.600 0.109 0.000 1.117 1471 S CA -0.884 57.418 58.200 0.170 0.000 0.873 1471 S CB 2.052 65.347 63.200 0.158 0.000 1.108 1471 S HN 0.453 nan 8.310 nan 0.000 0.477 1472 K N 1.439 121.887 120.400 0.080 0.000 2.077 1472 K HA -0.176 4.144 4.320 -0.000 0.000 0.213 1472 K C 1.925 178.548 176.600 0.039 0.000 1.051 1472 K CA 2.271 58.586 56.287 0.046 0.000 0.929 1472 K CB -0.486 32.028 32.500 0.024 0.000 0.715 1472 K HN 0.825 nan 8.250 nan 0.000 0.451 1473 E N -0.073 120.154 120.200 0.044 0.000 2.023 1473 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 1473 E C 0.905 177.531 176.600 0.043 0.000 1.003 1473 E CA 1.357 57.777 56.400 0.034 0.000 0.809 1473 E CB -0.161 29.560 29.700 0.034 0.000 0.755 1473 E HN 0.115 nan 8.360 nan 0.000 0.449 1474 S N 0.045 115.784 115.700 0.065 0.000 2.967 1474 S HA 0.034 4.504 4.470 -0.000 0.000 0.254 1474 S C 0.947 175.572 174.600 0.041 0.000 1.089 1474 S CA -0.285 57.950 58.200 0.058 0.000 1.183 1474 S CB -0.297 62.948 63.200 0.076 0.000 0.848 1474 S HN 0.308 nan 8.310 nan 0.000 0.477 1475 L N 1.467 122.707 121.223 0.028 0.000 2.418 1475 L HA 0.270 4.610 4.340 -0.000 0.000 0.218 1475 L C 1.123 177.980 176.870 -0.021 0.000 1.125 1475 L CA 1.574 56.418 54.840 0.007 0.000 0.835 1475 L CB -0.255 41.809 42.059 0.008 0.000 0.953 1475 L HN 0.360 nan 8.230 nan 0.000 0.454 1476 N N -1.895 116.798 118.700 -0.012 0.000 2.236 1476 N HA 0.052 4.792 4.740 -0.000 0.000 0.196 1476 N C -0.191 175.307 175.510 -0.020 0.000 1.114 1476 N CA -0.059 52.977 53.050 -0.023 0.000 0.859 1476 N CB 0.267 38.747 38.487 -0.012 0.000 0.982 1476 N HN 0.147 nan 8.380 nan 0.000 0.493 1477 T N 2.235 116.785 114.554 -0.007 0.000 2.709 1477 T HA -0.086 4.263 4.350 -0.000 0.000 0.269 1477 T C 0.269 174.960 174.700 -0.016 0.000 1.008 1477 T CA 0.817 62.920 62.100 0.006 0.000 1.194 1477 T CB 0.033 68.911 68.868 0.016 0.000 0.986 1477 T HN 0.162 nan 8.240 nan 0.000 0.508 1478 E N 2.577 122.782 120.200 0.007 0.000 2.383 1478 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 1478 E C 0.012 176.574 176.600 -0.063 0.000 1.050 1478 E CA -0.063 56.305 56.400 -0.053 0.000 0.896 1478 E CB 0.696 30.421 29.700 0.042 0.000 0.982 1478 E HN 0.529 nan 8.360 nan 0.000 0.424 1479 I N 2.827 123.244 120.570 -0.254 0.000 2.499 1479 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 1479 I C -1.219 174.688 176.117 -0.350 0.000 1.048 1479 I CA -0.760 60.448 61.300 -0.152 0.000 1.062 1479 I CB 1.067 39.017 38.000 -0.083 0.000 1.238 1479 I HN 0.451 nan 8.210 nan 0.000 0.426 1480 Y N 3.359 123.668 120.300 0.015 0.000 2.364 1480 Y HA 0.567 5.117 4.550 -0.000 0.000 0.340 1480 Y C 0.400 176.316 175.900 0.027 0.000 0.975 1480 Y CA -0.723 57.388 58.100 0.019 0.000 1.089 1480 Y CB 2.336 40.804 38.460 0.014 0.000 1.192 1480 Y HN 0.478 nan 8.280 nan 0.000 0.454 1481 T N -0.972 113.669 114.554 0.144 0.000 2.900 1481 T HA 0.722 5.072 4.350 -0.000 0.000 0.295 1481 T C -0.739 174.026 174.700 0.107 0.000 1.044 1481 T CA -1.015 61.153 62.100 0.113 0.000 0.995 1481 T CB 1.842 70.761 68.868 0.085 0.000 1.072 1481 T HN 0.504 nan 8.240 nan 0.000 0.473 1482 S N 0.861 116.615 115.700 0.091 0.000 2.649 1482 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 1482 S C 0.251 174.891 174.600 0.066 0.000 1.176 1482 S CA -0.147 58.099 58.200 0.078 0.000 0.988 1482 S CB 0.622 63.865 63.200 0.072 0.000 1.071 1482 S HN 1.717 nan 8.310 nan 0.000 0.478 1483 C N 3.852 123.190 119.300 0.063 0.000 4.356 1483 C HA -0.116 4.344 4.460 -0.000 0.000 0.296 1483 C C 0.444 175.470 174.990 0.061 0.000 1.424 1483 C CA 1.302 60.353 59.018 0.056 0.000 2.000 1483 C CB -2.835 24.934 27.740 0.047 0.000 1.262 1483 C HN 0.822 nan 8.230 nan 0.000 0.789 1484 S N -0.153 115.589 115.700 0.071 0.000 2.689 1484 S HA 0.912 5.382 4.470 -0.000 0.000 0.306 1484 S C -0.046 174.598 174.600 0.073 0.000 1.104 1484 S CA 0.271 58.523 58.200 0.086 0.000 0.973 1484 S CB 2.222 65.492 63.200 0.118 0.000 1.121 1484 S HN 0.885 nan 8.310 nan 0.000 0.523 1485 T N -2.337 112.260 114.554 0.072 0.000 2.868 1485 T HA 0.695 5.045 4.350 -0.000 0.000 0.306 1485 T C -0.211 174.504 174.700 0.026 0.000 1.224 1485 T CA -0.220 61.907 62.100 0.045 0.000 1.012 1485 T CB 1.192 70.080 68.868 0.033 0.000 1.221 1485 T HN 1.826 nan 8.240 nan 0.000 0.499 1486 A N 1.509 124.332 122.820 0.005 0.000 2.739 1486 A HA -0.027 4.293 4.320 -0.000 0.000 0.296 1486 A C 0.098 177.645 177.584 -0.062 0.000 1.488 1486 A CA 0.205 52.227 52.037 -0.026 0.000 0.746 1486 A CB -2.395 16.585 19.000 -0.033 0.000 1.047 1486 A HN 0.858 nan 8.150 nan 0.000 0.477 1487 I N 0.219 120.768 120.570 -0.036 0.000 2.359 1487 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 1487 I C 0.256 176.333 176.117 -0.066 0.000 0.987 1487 I CA -0.490 60.772 61.300 -0.063 0.000 1.225 1487 I CB 1.356 39.373 38.000 0.029 0.000 1.366 1487 I HN 0.454 nan 8.210 nan 0.000 0.466 1488 N N 4.524 123.150 118.700 -0.123 0.000 2.296 1488 N HA 0.553 5.293 4.740 -0.000 0.000 0.294 1488 N C -1.071 174.344 175.510 -0.158 0.000 1.033 1488 N CA -0.481 52.501 53.050 -0.114 0.000 0.839 1488 N CB 2.714 41.116 38.487 -0.142 0.000 1.395 1488 N HN 0.218 nan 8.380 nan 0.000 0.479 1489 V N 2.157 122.022 119.914 -0.081 0.000 2.384 1489 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 1489 V C -0.719 175.342 176.094 -0.055 0.000 1.020 1489 V CA -0.906 61.328 62.300 -0.109 0.000 0.850 1489 V CB 1.124 32.909 31.823 -0.064 0.000 0.987 1489 V HN 0.649 nan 8.190 nan 0.000 0.436 1490 N N 5.947 124.490 118.700 -0.261 0.000 2.511 1490 N HA 0.503 5.243 4.740 -0.000 0.000 0.249 1490 N C -0.833 174.709 175.510 0.054 0.000 0.971 1490 N CA -0.333 52.625 53.050 -0.154 0.000 0.938 1490 N CB 2.189 40.316 38.487 -0.600 0.000 1.131 1490 N HN 0.530 nan 8.380 nan 0.000 0.505 1491 L N 2.600 123.968 121.223 0.242 0.000 2.334 1491 L HA 0.422 4.762 4.340 -0.000 0.000 0.277 1491 L C -1.590 175.491 176.870 0.353 0.000 1.075 1491 L CA -1.739 53.243 54.840 0.237 0.000 0.804 1491 L CB 1.283 43.384 42.059 0.069 0.000 1.174 1491 L HN 0.205 nan 8.230 nan 0.000 0.438 1492 P HA 0.072 nan 4.420 nan 0.000 0.218 1492 P C 0.562 177.896 177.300 0.056 0.000 1.793 1492 P CA 0.215 63.362 63.100 0.078 0.000 0.941 1492 P CB -0.326 31.350 31.700 -0.040 0.000 1.919 1493 I N -3.748 116.885 120.570 0.105 0.000 4.018 1493 I HA 0.328 4.498 4.170 -0.000 0.000 0.337 1493 I C 0.941 177.098 176.117 0.067 0.000 1.327 1493 I CA -0.429 60.918 61.300 0.078 0.000 1.100 1493 I CB 0.155 38.213 38.000 0.097 0.000 1.025 1493 I HN -0.139 nan 8.210 nan 0.000 0.396 1494 G N 1.828 110.665 108.800 0.062 0.000 2.820 1494 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.158 1494 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.158 1494 G C -0.024 174.885 174.900 0.015 0.000 1.715 1494 G CA -0.112 45.013 45.100 0.040 0.000 1.057 1494 G HN 0.407 nan 8.290 nan 0.000 0.525 1495 E N 1.372 121.574 120.200 0.003 0.000 3.187 1495 E HA 0.279 4.629 4.350 -0.000 0.000 0.297 1495 E C -0.858 175.733 176.600 -0.015 0.000 1.515 1495 E CA 0.255 56.652 56.400 -0.005 0.000 1.641 1495 E CB -0.770 28.926 29.700 -0.007 0.000 1.314 1495 E HN 0.298 nan 8.360 nan 0.000 0.462 1496 D N 1.656 122.048 120.400 -0.013 0.000 4.847 1496 D HA -0.142 4.498 4.640 -0.000 0.000 0.237 1496 D C -0.975 175.299 176.300 -0.044 0.000 1.164 1496 D CA 0.567 54.554 54.000 -0.021 0.000 1.196 1496 D CB -0.668 40.121 40.800 -0.019 0.000 0.717 1496 D HN 0.334 nan 8.370 nan 0.000 0.348 1497 D N 1.014 121.383 120.400 -0.053 0.000 2.697 1497 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 1497 D C -0.694 175.495 176.300 -0.184 0.000 1.167 1497 D CA 1.221 55.155 54.000 -0.111 0.000 0.656 1497 D CB -0.446 40.293 40.800 -0.101 0.000 1.025 1497 D HN 0.425 nan 8.370 nan 0.000 0.419 1498 D N 0.309 120.625 120.400 -0.140 0.000 2.620 1498 D HA 0.103 4.743 4.640 -0.000 0.000 0.252 1498 D C 0.258 176.532 176.300 -0.042 0.000 1.207 1498 D CA -0.559 53.363 54.000 -0.130 0.000 0.884 1498 D CB 0.648 41.422 40.800 -0.043 0.000 1.262 1498 D HN -0.033 nan 8.370 nan 0.000 0.552 1499 Y N 0.523 120.877 120.300 0.091 0.000 2.903 1499 Y HA 0.043 4.593 4.550 -0.001 0.000 0.338 1499 Y C 0.837 176.780 175.900 0.072 0.000 1.265 1499 Y CA 0.093 58.260 58.100 0.111 0.000 1.532 1499 Y CB 0.381 38.952 38.460 0.185 0.000 1.293 1499 Y HN 0.047 nan 8.280 nan 0.000 0.609 1500 V N 3.952 124.036 119.914 0.284 0.000 2.445 1500 V HA 0.135 4.255 4.120 -0.000 0.000 0.283 1500 V C -0.067 176.041 176.094 0.024 0.000 1.014 1500 V CA -1.355 61.007 62.300 0.103 0.000 0.852 1500 V CB 1.252 33.145 31.823 0.116 0.000 1.021 1500 V HN 0.747 nan 8.190 nan 0.000 0.435 1501 E N 3.254 123.395 120.200 -0.099 0.000 2.437 1501 E HA 0.190 4.540 4.350 -0.000 0.000 0.263 1501 E C -1.361 175.022 176.600 -0.362 0.000 1.030 1501 E CA 0.289 56.608 56.400 -0.135 0.000 0.934 1501 E CB 0.537 30.159 29.700 -0.131 0.000 0.943 1501 E HN 0.519 nan 8.360 nan 0.000 0.444 1502 F N 4.130 124.029 119.950 -0.086 0.000 2.959 1502 F HA 0.270 4.797 4.527 -0.000 0.000 0.379 1502 F C -2.219 173.540 175.800 -0.069 0.000 1.215 1502 F CA -1.834 56.126 58.000 -0.066 0.000 1.190 1502 F CB 1.627 40.589 39.000 -0.063 0.000 1.574 1502 F HN 0.268 nan 8.300 nan 0.000 0.575 1503 P HA 0.008 nan 4.420 nan 0.000 0.262 1503 P C -0.152 177.177 177.300 0.048 0.000 1.199 1503 P CA 0.230 63.340 63.100 0.016 0.000 0.763 1503 P CB 0.395 32.088 31.700 -0.011 0.000 0.790 1504 I N 3.042 123.635 120.570 0.038 0.000 2.396 1504 I HA 0.016 4.186 4.170 -0.000 0.000 0.289 1504 I C 0.821 176.964 176.117 0.043 0.000 1.056 1504 I CA 0.095 61.419 61.300 0.040 0.000 1.365 1504 I CB 0.234 38.252 38.000 0.029 0.000 1.407 1504 I HN 0.356 nan 8.210 nan 0.000 0.509 1505 S N 6.125 121.856 115.700 0.051 0.000 2.560 1505 S HA 0.110 4.580 4.470 -0.000 0.000 0.284 1505 S C 0.579 175.217 174.600 0.065 0.000 1.327 1505 S CA -0.552 57.690 58.200 0.069 0.000 1.055 1505 S CB 0.676 63.925 63.200 0.081 0.000 0.868 1505 S HN 0.657 nan 8.310 nan 0.000 0.506 1506 E N 0.250 120.490 120.200 0.067 0.000 2.660 1506 E HA 0.156 4.506 4.350 -0.000 0.000 0.216 1506 E C -0.235 176.396 176.600 0.051 0.000 0.986 1506 E CA -0.390 56.043 56.400 0.055 0.000 1.037 1506 E CB 0.334 30.059 29.700 0.043 0.000 1.041 1506 E HN 0.493 nan 8.360 nan 0.000 0.480 1507 Q N 0.869 120.709 119.800 0.067 0.000 2.306 1507 Q HA 0.537 4.877 4.340 -0.000 0.000 0.265 1507 Q C -0.805 175.236 176.000 0.068 0.000 1.022 1507 Q CA -0.300 55.527 55.803 0.039 0.000 0.853 1507 Q CB 2.623 31.337 28.738 -0.039 0.000 1.327 1507 Q HN 0.146 nan 8.270 nan 0.000 0.449 1508 M N 1.296 120.904 119.600 0.013 0.000 2.530 1508 M HA 0.425 4.905 4.480 -0.000 0.000 0.307 1508 M C -0.777 175.367 176.300 -0.261 0.000 1.161 1508 M CA -0.549 54.695 55.300 -0.094 0.000 0.903 1508 M CB 2.803 35.382 32.600 -0.035 0.000 1.711 1508 M HN 0.247 nan 8.290 nan 0.000 0.451 1509 K N 2.259 122.423 120.400 -0.394 0.000 2.270 1509 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 1509 K C -1.723 174.494 176.600 -0.639 0.000 0.936 1509 K CA -0.558 55.525 56.287 -0.340 0.000 0.809 1509 K CB 1.146 33.600 32.500 -0.076 0.000 1.131 1509 K HN 0.743 nan 8.250 nan 0.000 0.427 1510 H N 0.984 120.019 119.070 -0.059 0.000 2.667 1510 H HA 0.391 4.946 4.556 -0.000 0.000 0.353 1510 H C -0.922 174.215 175.328 -0.318 0.000 1.072 1510 H CA -0.706 55.208 56.048 -0.223 0.000 1.214 1510 H CB 2.049 31.786 29.762 -0.041 0.000 1.600 1510 H HN 0.812 nan 8.280 nan 0.000 0.527 1511 S N 1.603 116.962 115.700 -0.569 0.000 2.595 1511 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 1511 S C -1.351 173.080 174.600 -0.282 0.000 1.145 1511 S CA -1.057 56.967 58.200 -0.294 0.000 0.825 1511 S CB 1.810 64.961 63.200 -0.081 0.000 1.107 1511 S HN 0.413 nan 8.310 nan 0.000 0.461 1512 F N 1.654 121.608 119.950 0.007 0.000 2.405 1512 F HA 0.716 5.243 4.527 -0.000 0.000 0.355 1512 F C 0.021 175.846 175.800 0.042 0.000 1.121 1512 F CA 0.094 58.169 58.000 0.126 0.000 1.112 1512 F CB 0.625 39.778 39.000 0.255 0.000 1.126 1512 F HN 1.054 nan 8.300 nan 0.000 0.481 1513 A N 4.489 127.008 122.820 -0.501 0.000 2.488 1513 A HA 0.458 4.778 4.320 -0.000 0.000 0.295 1513 A C -1.007 176.301 177.584 -0.460 0.000 1.045 1513 A CA -0.727 51.075 52.037 -0.392 0.000 0.703 1513 A CB 0.756 19.642 19.000 -0.191 0.000 1.271 1513 A HN 0.793 nan 8.150 nan 0.000 0.400 1514 D N 1.722 121.897 120.400 -0.374 0.000 2.746 1514 D HA -0.186 4.454 4.640 -0.000 0.000 0.241 1514 D C 1.179 177.291 176.300 -0.314 0.000 1.140 1514 D CA 2.430 56.274 54.000 -0.260 0.000 0.707 1514 D CB -1.351 39.352 40.800 -0.162 0.000 1.034 1514 D HN 2.202 nan 8.370 nan 0.000 0.423 1515 G N -0.164 108.353 108.800 -0.473 0.000 2.228 1515 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.270 1515 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.270 1515 G C 0.387 175.197 174.900 -0.150 0.000 0.976 1515 G CA 1.270 46.230 45.100 -0.233 0.000 0.636 1515 G HN 0.676 nan 8.290 nan 0.000 0.542 1516 K N -0.845 119.338 120.400 -0.362 0.000 2.426 1516 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 1516 K C -1.193 175.448 176.600 0.068 0.000 0.941 1516 K CA -1.244 55.060 56.287 0.028 0.000 0.808 1516 K CB 1.151 33.672 32.500 0.034 0.000 1.265 1516 K HN 0.060 nan 8.250 nan 0.000 0.432 1517 F N 6.198 126.323 119.950 0.291 0.000 2.499 1517 F HA 0.208 4.735 4.527 -0.000 0.000 0.353 1517 F C 0.086 175.980 175.800 0.157 0.000 1.196 1517 F CA -0.602 57.583 58.000 0.308 0.000 1.244 1517 F CB 0.047 39.252 39.000 0.342 0.000 1.577 1517 F HN 0.283 nan 8.300 nan 0.000 0.614 1518 K N 2.493 122.817 120.400 -0.127 0.000 2.098 1518 K HA 0.524 4.844 4.320 -0.000 0.000 0.244 1518 K C -0.707 175.773 176.600 -0.200 0.000 1.014 1518 K CA -0.501 55.727 56.287 -0.098 0.000 0.917 1518 K CB 1.180 33.636 32.500 -0.072 0.000 1.072 1518 K HN 0.413 nan 8.250 nan 0.000 0.477 1519 S N -1.166 114.507 115.700 -0.045 0.000 2.766 1519 S HA 0.882 5.351 4.470 -0.000 0.000 0.307 1519 S C -1.222 173.341 174.600 -0.061 0.000 1.121 1519 S CA -0.267 57.934 58.200 0.001 0.000 0.980 1519 S CB 1.365 64.686 63.200 0.201 0.000 1.159 1519 S HN 0.946 nan 8.310 nan 0.000 0.546 1520 A N 0.423 123.182 122.820 -0.101 0.000 2.594 1520 A HA 0.486 4.806 4.320 -0.000 0.000 0.301 1520 A C -1.357 176.182 177.584 -0.075 0.000 1.022 1520 A CA -0.631 51.359 52.037 -0.078 0.000 0.738 1520 A CB 0.029 18.977 19.000 -0.086 0.000 1.263 1520 A HN 0.539 nan 8.150 nan 0.000 0.409 1521 V N 1.857 121.750 119.914 -0.035 0.000 2.715 1521 V HA 0.283 4.403 4.120 -0.000 0.000 0.299 1521 V C 0.340 176.442 176.094 0.014 0.000 1.054 1521 V CA 0.277 62.578 62.300 0.002 0.000 1.077 1521 V CB 0.863 32.686 31.823 0.000 0.000 0.972 1521 V HN 0.884 nan 8.190 nan 0.000 0.484 1522 F N 5.005 124.917 119.950 -0.063 0.000 2.444 1522 F HA 0.408 4.935 4.527 -0.000 0.000 0.360 1522 F C 0.345 176.124 175.800 -0.035 0.000 1.106 1522 F CA 0.338 58.305 58.000 -0.055 0.000 1.170 1522 F CB 0.378 39.347 39.000 -0.051 0.000 1.113 1522 F HN 0.549 nan 8.300 nan 0.000 0.521 1523 E N 0.000 119.710 120.200 -0.817 0.000 2.725 1523 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1523 E CA 0.000 56.047 56.400 -0.589 0.000 0.976 1523 E CB 0.000 29.515 29.700 -0.308 0.000 0.812 1523 E HN 0.000 nan 8.360 nan 0.000 0.440