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 3aad_1_A DATA FIRST_RESID 1353 DATA SEQUENCE KKKRRVGTTV HcDYXXXXXX XXXXXXTDPM VTLSSILESI INDMRDLPNT DATA SEQUENCE YPFHTPVNAK VVKDYYKIIT RPMDLQTLRE NVRKRLYPSR EEFREHLELI DATA SEQUENCE VKNSATYNGP KHSLTQISQS MLDLCDEKLK EKEDKLARLE KAINPLLDDD DATA SEQUENCE DQVAFSFILD NIVTQKMMAV PDSWPFHHPV NKKFVPDYYK VIVNPMDLET DATA SEQUENCE IRKNISKHKY QSRESFLDDV NLILANSVKY NGPESQYTKT AQEIVNVCYQ DATA SEQUENCE TLTEYDEHLT QLEKDIcTAK EAALEE 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 1353 K HA 0.000 nan 4.320 nan 0.000 0.191 1353 K C 0.000 176.610 176.600 0.016 0.000 0.988 1353 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1353 K CB 0.000 32.511 32.500 0.018 0.000 1.064 1354 K N 1.423 121.834 120.400 0.018 0.000 2.120 1354 K HA 0.258 4.577 4.320 -0.000 0.000 0.245 1354 K C -0.392 176.218 176.600 0.016 0.000 1.024 1354 K CA -0.502 55.795 56.287 0.017 0.000 0.906 1354 K CB 0.357 32.869 32.500 0.019 0.000 1.051 1354 K HN 0.463 nan 8.250 nan 0.000 0.491 1355 K N 2.070 122.478 120.400 0.014 0.000 2.349 1355 K HA 0.110 4.430 4.320 -0.000 0.000 0.289 1355 K C -0.358 176.252 176.600 0.016 0.000 1.064 1355 K CA -0.185 56.109 56.287 0.012 0.000 0.947 1355 K CB 0.240 32.745 32.500 0.008 0.000 1.007 1355 K HN 0.503 nan 8.250 nan 0.000 0.478 1356 R N 3.067 123.579 120.500 0.020 0.000 2.435 1356 R HA 0.347 4.687 4.340 -0.000 0.000 0.308 1356 R C -0.682 175.633 176.300 0.026 0.000 0.975 1356 R CA -0.933 55.184 56.100 0.028 0.000 0.867 1356 R CB 1.173 31.497 30.300 0.039 0.000 1.171 1356 R HN 0.496 nan 8.270 nan 0.000 0.470 1357 R N 1.667 122.180 120.500 0.023 0.000 2.606 1357 R HA 0.331 4.671 4.340 -0.000 0.000 0.249 1357 R C 0.730 177.041 176.300 0.019 0.000 1.127 1357 R CA -0.993 55.114 56.100 0.011 0.000 1.133 1357 R CB 0.601 30.903 30.300 0.003 0.000 1.243 1357 R HN 0.263 nan 8.270 nan 0.000 0.558 1358 V N 0.798 120.709 119.914 -0.006 0.000 2.283 1358 V HA -0.076 4.044 4.120 -0.000 0.000 0.243 1358 V C 1.469 177.580 176.094 0.028 0.000 1.039 1358 V CA 1.971 64.274 62.300 0.005 0.000 1.016 1358 V CB -0.706 31.053 31.823 -0.107 0.000 0.650 1358 V HN 0.939 nan 8.190 nan 0.000 0.449 1359 G N -0.354 108.448 108.800 0.003 0.000 2.630 1359 G HA2 0.259 4.219 3.960 -0.000 0.000 0.236 1359 G HA3 0.259 4.219 3.960 -0.000 0.000 0.236 1359 G C 0.013 174.938 174.900 0.042 0.000 1.248 1359 G CA 0.540 45.659 45.100 0.032 0.000 0.844 1359 G HN 0.317 nan 8.290 nan 0.000 0.588 1360 T N -2.156 112.424 114.554 0.042 0.000 2.923 1360 T HA 0.512 4.862 4.350 -0.000 0.000 0.281 1360 T C 1.510 176.241 174.700 0.052 0.000 0.995 1360 T CA 0.226 62.320 62.100 -0.010 0.000 0.985 1360 T CB 1.056 69.853 68.868 -0.120 0.000 1.114 1360 T HN 0.657 nan 8.240 nan 0.000 0.548 1361 T N -0.476 114.085 114.554 0.011 0.000 3.044 1361 T HA 0.349 4.699 4.350 -0.000 0.000 0.260 1361 T C 0.075 174.824 174.700 0.082 0.000 1.019 1361 T CA -0.239 61.923 62.100 0.104 0.000 0.921 1361 T CB 0.122 69.022 68.868 0.054 0.000 1.053 1361 T HN 0.284 nan 8.240 nan 0.000 0.533 1362 V N 2.632 122.423 119.914 -0.207 0.000 2.347 1362 V HA 0.456 4.576 4.120 -0.000 0.000 0.280 1362 V C -0.994 174.754 176.094 -0.576 0.000 1.021 1362 V CA -0.731 61.424 62.300 -0.242 0.000 0.847 1362 V CB 0.606 32.299 31.823 -0.217 0.000 0.990 1362 V HN 0.550 nan 8.190 nan 0.000 0.444 1363 H N 2.395 121.427 119.070 -0.062 0.000 2.761 1363 H HA 0.377 4.933 4.556 -0.000 0.000 0.263 1363 H C -0.489 174.745 175.328 -0.156 0.000 1.292 1363 H CA -0.396 55.600 56.048 -0.087 0.000 1.540 1363 H CB 0.860 30.582 29.762 -0.067 0.000 1.569 1363 H HN 0.650 nan 8.280 nan 0.000 0.510 1364 c N 2.189 120.696 118.600 -0.156 0.000 2.527 1364 c HA 0.353 4.923 4.570 -0.000 0.000 0.396 1364 c C 0.117 173.951 174.090 -0.426 0.000 1.289 1364 c CA 0.063 56.156 56.329 -0.392 0.000 2.047 1364 c CB -0.082 42.273 42.510 -0.258 0.000 2.568 1364 c HN 0.770 nan 8.230 nan 0.000 0.573 1365 D N 1.994 121.943 120.400 -0.752 0.000 2.419 1365 D HA 0.295 4.935 4.640 -0.000 0.000 0.219 1365 D C -1.311 174.774 176.300 -0.358 0.000 1.349 1365 D CA -0.100 53.659 54.000 -0.401 0.000 0.964 1365 D CB 1.063 41.770 40.800 -0.154 0.000 1.463 1365 D HN 0.587 nan 8.370 nan 0.000 0.573 1380 D N 3.669 124.066 120.400 -0.005 0.000 2.586 1380 D HA 0.091 4.731 4.640 -0.000 0.000 0.234 1380 D C -1.081 175.216 176.300 -0.005 0.000 1.132 1380 D CA -0.861 53.136 54.000 -0.004 0.000 0.860 1380 D CB 0.954 41.753 40.800 -0.003 0.000 1.159 1380 D HN 0.124 nan 8.370 nan 0.000 0.490 1381 P HA -0.108 nan 4.420 nan 0.000 0.223 1381 P C 1.565 178.860 177.300 -0.008 0.000 1.151 1381 P CA 0.634 63.730 63.100 -0.007 0.000 0.787 1381 P CB 0.078 31.774 31.700 -0.006 0.000 0.788 1382 M N -0.656 118.941 119.600 -0.004 0.000 2.117 1382 M HA -0.113 4.366 4.480 -0.000 0.000 0.262 1382 M C 1.699 177.995 176.300 -0.007 0.000 1.065 1382 M CA 1.677 56.975 55.300 -0.003 0.000 1.114 1382 M CB -0.724 31.877 32.600 0.001 0.000 1.361 1382 M HN -0.151 nan 8.290 nan 0.000 0.408 1383 V N -0.298 119.612 119.914 -0.008 0.000 2.626 1383 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 1383 V C 2.203 178.288 176.094 -0.015 0.000 1.067 1383 V CA 1.904 64.198 62.300 -0.010 0.000 1.081 1383 V CB -1.341 30.478 31.823 -0.008 0.000 0.686 1383 V HN 0.491 nan 8.190 nan 0.000 0.468 1384 T N 0.754 115.298 114.554 -0.017 0.000 2.821 1384 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 1384 T C 1.857 176.537 174.700 -0.032 0.000 1.046 1384 T CA 1.848 63.935 62.100 -0.022 0.000 1.139 1384 T CB -0.226 68.630 68.868 -0.020 0.000 0.871 1384 T HN 0.388 nan 8.240 nan 0.000 0.454 1385 L N 0.841 122.044 121.223 -0.033 0.000 2.049 1385 L HA 0.145 4.485 4.340 -0.000 0.000 0.203 1385 L C 2.478 179.312 176.870 -0.060 0.000 1.074 1385 L CA 1.508 56.317 54.840 -0.051 0.000 0.749 1385 L CB -1.002 41.034 42.059 -0.039 0.000 0.907 1385 L HN 0.043 nan 8.230 nan 0.000 0.439 1386 S N -0.232 115.451 115.700 -0.029 0.000 2.393 1386 S HA -0.347 4.123 4.470 -0.000 0.000 0.235 1386 S C 2.131 176.712 174.600 -0.032 0.000 1.061 1386 S CA 2.067 60.258 58.200 -0.015 0.000 1.129 1386 S CB -0.872 62.327 63.200 -0.002 0.000 1.011 1386 S HN 0.777 nan 8.310 nan 0.000 0.436 1387 S N 1.040 116.721 115.700 -0.031 0.000 2.392 1387 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 1387 S C 1.831 176.395 174.600 -0.059 0.000 1.041 1387 S CA 1.800 59.980 58.200 -0.035 0.000 1.100 1387 S CB -0.775 62.408 63.200 -0.029 0.000 1.029 1387 S HN 0.483 nan 8.310 nan 0.000 0.424 1388 I N 1.005 121.529 120.570 -0.075 0.000 2.248 1388 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 1388 I C 2.212 178.235 176.117 -0.156 0.000 1.107 1388 I CA 1.376 62.617 61.300 -0.098 0.000 1.373 1388 I CB -0.143 37.800 38.000 -0.095 0.000 1.055 1388 I HN 0.420 nan 8.210 nan 0.000 0.418 1389 L N -0.073 121.020 121.223 -0.217 0.000 2.017 1389 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 1389 L C 2.415 179.167 176.870 -0.197 0.000 1.073 1389 L CA 1.557 56.167 54.840 -0.384 0.000 0.745 1389 L CB -0.728 41.042 42.059 -0.481 0.000 0.894 1389 L HN 0.232 nan 8.230 nan 0.000 0.432 1390 E N 0.046 120.197 120.200 -0.082 0.000 2.085 1390 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 1390 E C 2.279 178.866 176.600 -0.022 0.000 0.994 1390 E CA 1.656 58.047 56.400 -0.016 0.000 0.801 1390 E CB -0.150 29.550 29.700 0.000 0.000 0.743 1390 E HN 0.525 nan 8.360 nan 0.000 0.453 1391 S N 0.547 116.222 115.700 -0.042 0.000 2.442 1391 S HA -0.112 4.358 4.470 -0.000 0.000 0.236 1391 S C 1.918 176.496 174.600 -0.036 0.000 1.007 1391 S CA 0.702 58.881 58.200 -0.034 0.000 0.965 1391 S CB -0.280 62.898 63.200 -0.038 0.000 0.773 1391 S HN 0.191 nan 8.310 nan 0.000 0.504 1392 I N 0.752 121.283 120.570 -0.066 0.000 2.716 1392 I HA 0.051 4.221 4.170 -0.000 0.000 0.259 1392 I C 1.993 178.129 176.117 0.032 0.000 1.172 1392 I CA 0.680 61.952 61.300 -0.046 0.000 1.478 1392 I CB -0.144 37.774 38.000 -0.137 0.000 1.104 1392 I HN 0.300 nan 8.210 nan 0.000 0.439 1393 I N 0.505 121.104 120.570 0.049 0.000 2.353 1393 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 1393 I C 1.863 178.006 176.117 0.045 0.000 1.119 1393 I CA 1.256 62.614 61.300 0.097 0.000 1.417 1393 I CB -0.719 37.356 38.000 0.125 0.000 1.078 1393 I HN 0.225 nan 8.210 nan 0.000 0.421 1394 N N 1.404 120.117 118.700 0.022 0.000 2.069 1394 N HA -0.244 4.496 4.740 -0.000 0.000 0.196 1394 N C 1.303 176.823 175.510 0.018 0.000 1.024 1394 N CA 1.932 54.988 53.050 0.010 0.000 0.869 1394 N CB -0.212 38.278 38.487 0.005 0.000 1.035 1394 N HN 0.375 nan 8.380 nan 0.000 0.434 1395 D N 0.477 120.892 120.400 0.024 0.000 2.144 1395 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 1395 D C 1.906 178.233 176.300 0.044 0.000 0.978 1395 D CA 0.990 55.008 54.000 0.030 0.000 0.833 1395 D CB -0.224 40.590 40.800 0.024 0.000 0.961 1395 D HN 0.365 nan 8.370 nan 0.000 0.470 1396 M N 0.092 119.723 119.600 0.052 0.000 2.067 1396 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 1396 M C 2.275 178.635 176.300 0.099 0.000 1.069 1396 M CA 1.191 56.530 55.300 0.065 0.000 1.117 1396 M CB -0.162 32.477 32.600 0.065 0.000 1.334 1396 M HN -0.134 nan 8.290 nan 0.000 0.407 1397 R N 0.470 120.999 120.500 0.048 0.000 2.341 1397 R HA -0.101 4.238 4.340 -0.000 0.000 0.213 1397 R C -0.355 176.014 176.300 0.114 0.000 1.082 1397 R CA 0.850 56.949 56.100 -0.002 0.000 1.017 1397 R CB -0.093 30.047 30.300 -0.268 0.000 0.860 1397 R HN 0.363 nan 8.270 nan 0.000 0.473 1398 D N 0.839 121.295 120.400 0.093 0.000 2.863 1398 D HA 0.166 4.806 4.640 -0.000 0.000 0.323 1398 D C -1.051 175.303 176.300 0.090 0.000 1.286 1398 D CA -0.012 54.043 54.000 0.091 0.000 0.921 1398 D CB 0.628 41.461 40.800 0.054 0.000 1.024 1398 D HN 0.151 nan 8.370 nan 0.000 0.505 1399 L N 0.686 121.981 121.223 0.120 0.000 2.549 1399 L HA 0.292 4.632 4.340 -0.000 0.000 0.259 1399 L C -2.590 174.339 176.870 0.098 0.000 0.934 1399 L CA -1.801 53.093 54.840 0.090 0.000 0.865 1399 L CB 2.867 44.968 42.059 0.070 0.000 1.352 1399 L HN -0.181 nan 8.230 nan 0.000 0.410 1400 P HA -0.087 nan 4.420 nan 0.000 0.255 1400 P C -0.431 176.905 177.300 0.061 0.000 1.132 1400 P CA 0.976 64.118 63.100 0.070 0.000 0.766 1400 P CB -0.095 31.631 31.700 0.044 0.000 0.715 1401 N N -0.165 118.588 118.700 0.088 0.000 2.714 1401 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 1401 N C 0.453 175.829 175.510 -0.223 0.000 1.117 1401 N CA 0.971 54.009 53.050 -0.021 0.000 0.719 1401 N CB -1.740 36.726 38.487 -0.034 0.000 1.081 1401 N HN 0.563 nan 8.380 nan 0.000 0.557 1402 T N -3.588 110.927 114.554 -0.065 0.000 3.129 1402 T HA -0.027 4.322 4.350 -0.000 0.000 0.251 1402 T C 1.481 176.013 174.700 -0.280 0.000 1.117 1402 T CA 0.491 62.608 62.100 0.029 0.000 1.034 1402 T CB -0.401 68.589 68.868 0.204 0.000 0.968 1402 T HN 0.541 nan 8.240 nan 0.000 0.526 1403 Y N 1.541 121.494 120.300 -0.578 0.000 2.256 1403 Y HA 0.139 4.689 4.550 -0.000 0.000 0.288 1403 Y C -0.918 174.664 175.900 -0.531 0.000 1.155 1403 Y CA 0.085 57.542 58.100 -1.072 0.000 1.203 1403 Y CB -2.271 35.876 38.460 -0.521 0.000 0.980 1403 Y HN 0.236 nan 8.280 nan 0.000 0.530 1404 P HA -0.176 nan 4.420 nan 0.000 0.217 1404 P C 0.680 177.595 177.300 -0.642 0.000 1.148 1404 P CA 1.776 64.408 63.100 -0.779 0.000 0.828 1404 P CB -0.313 30.573 31.700 -1.356 0.000 0.783 1405 F N -3.643 116.242 119.950 -0.109 0.000 2.727 1405 F HA 0.145 4.672 4.527 -0.000 0.000 0.302 1405 F C 2.152 178.028 175.800 0.127 0.000 1.097 1405 F CA 0.077 58.078 58.000 0.001 0.000 1.330 1405 F CB -1.309 37.696 39.000 0.009 0.000 1.084 1405 F HN 0.101 nan 8.300 nan 0.000 0.578 1406 H N 0.207 119.367 119.070 0.151 0.000 2.489 1406 H HA -0.048 4.508 4.556 -0.000 0.000 0.295 1406 H C 0.464 175.845 175.328 0.088 0.000 1.082 1406 H CA 1.115 57.239 56.048 0.126 0.000 1.295 1406 H CB 0.094 29.933 29.762 0.128 0.000 1.380 1406 H HN 0.231 nan 8.280 nan 0.000 0.548 1407 T N -2.184 112.477 114.554 0.179 0.000 2.883 1407 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 1407 T C -2.936 171.803 174.700 0.066 0.000 1.117 1407 T CA -2.268 59.894 62.100 0.103 0.000 1.006 1407 T CB 2.200 71.114 68.868 0.078 0.000 1.191 1407 T HN -0.244 nan 8.240 nan 0.000 0.508 1408 P HA 0.099 nan 4.420 nan 0.000 0.261 1408 P C -0.127 177.184 177.300 0.017 0.000 1.173 1408 P CA -0.205 62.948 63.100 0.088 0.000 0.760 1408 P CB 0.130 31.890 31.700 0.100 0.000 0.783 1409 V N 4.778 124.644 119.914 -0.081 0.000 2.617 1409 V HA -0.086 4.034 4.120 -0.000 0.000 0.304 1409 V C 1.198 177.115 176.094 -0.295 0.000 1.040 1409 V CA 0.235 62.295 62.300 -0.401 0.000 1.149 1409 V CB -0.470 30.701 31.823 -1.085 0.000 0.914 1409 V HN 0.573 nan 8.190 nan 0.000 0.487 1410 N N 3.626 122.178 118.700 -0.247 0.000 2.315 1410 N HA -0.037 4.703 4.740 -0.000 0.000 0.270 1410 N C 0.980 176.375 175.510 -0.191 0.000 1.329 1410 N CA 0.722 53.678 53.050 -0.155 0.000 0.860 1410 N CB 1.245 39.656 38.487 -0.127 0.000 1.095 1410 N HN 0.862 nan 8.380 nan 0.000 0.487 1411 A N 3.991 126.781 122.820 -0.051 0.000 2.168 1411 A HA -0.104 4.215 4.320 -0.000 0.000 0.215 1411 A C 1.641 179.221 177.584 -0.007 0.000 1.152 1411 A CA 1.102 53.145 52.037 0.010 0.000 0.716 1411 A CB 0.128 19.222 19.000 0.157 0.000 0.794 1411 A HN 0.682 nan 8.150 nan 0.000 0.465 1412 K N -1.224 119.161 120.400 -0.024 0.000 2.287 1412 K HA 0.195 4.515 4.320 -0.000 0.000 0.199 1412 K C 1.471 178.057 176.600 -0.023 0.000 1.061 1412 K CA 0.787 57.067 56.287 -0.011 0.000 0.976 1412 K CB 0.073 32.569 32.500 -0.006 0.000 0.898 1412 K HN 0.180 nan 8.250 nan 0.000 0.492 1413 V N 1.380 121.265 119.914 -0.048 0.000 2.446 1413 V HA -0.067 4.053 4.120 -0.000 0.000 0.244 1413 V C 1.378 177.449 176.094 -0.040 0.000 1.039 1413 V CA 0.982 63.255 62.300 -0.045 0.000 1.045 1413 V CB 0.293 32.078 31.823 -0.062 0.000 0.681 1413 V HN 0.007 nan 8.190 nan 0.000 0.459 1414 V N 0.194 120.057 119.914 -0.084 0.000 3.023 1414 V HA 0.176 4.296 4.120 -0.000 0.000 0.384 1414 V C 1.581 177.685 176.094 0.017 0.000 1.289 1414 V CA -0.195 62.071 62.300 -0.057 0.000 1.383 1414 V CB -0.740 30.930 31.823 -0.255 0.000 1.388 1414 V HN 0.436 nan 8.190 nan 0.000 0.551 1415 K N 0.664 121.085 120.400 0.036 0.000 2.128 1415 K HA -0.302 4.017 4.320 -0.000 0.000 0.220 1415 K C 1.202 177.853 176.600 0.084 0.000 1.049 1415 K CA 2.400 58.716 56.287 0.049 0.000 0.948 1415 K CB -0.019 32.509 32.500 0.047 0.000 0.742 1415 K HN 0.446 nan 8.250 nan 0.000 0.465 1416 D N -1.475 119.016 120.400 0.152 0.000 2.368 1416 D HA 0.018 4.658 4.640 -0.000 0.000 0.218 1416 D C 0.854 177.288 176.300 0.223 0.000 1.112 1416 D CA -0.071 54.031 54.000 0.170 0.000 0.834 1416 D CB 0.097 40.982 40.800 0.141 0.000 0.953 1416 D HN 0.251 nan 8.370 nan 0.000 0.505 1417 Y N 0.069 120.329 120.300 -0.067 0.000 2.181 1417 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 1417 Y C 1.501 177.275 175.900 -0.209 0.000 1.146 1417 Y CA 1.733 59.580 58.100 -0.423 0.000 1.164 1417 Y CB -0.169 37.724 38.460 -0.945 0.000 0.982 1417 Y HN 0.051 nan 8.280 nan 0.000 0.515 1418 Y N 0.337 120.751 120.300 0.190 0.000 2.632 1418 Y HA -0.104 4.446 4.550 -0.001 0.000 0.301 1418 Y C 1.940 177.850 175.900 0.015 0.000 1.172 1418 Y CA 0.244 58.409 58.100 0.110 0.000 1.328 1418 Y CB 0.083 38.615 38.460 0.120 0.000 1.016 1418 Y HN 0.139 nan 8.280 nan 0.000 0.529 1419 K N -0.150 120.338 120.400 0.147 0.000 2.284 1419 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 1419 K C 1.239 177.864 176.600 0.041 0.000 1.048 1419 K CA 0.666 57.005 56.287 0.087 0.000 0.987 1419 K CB 0.298 32.847 32.500 0.081 0.000 0.800 1419 K HN 0.384 nan 8.250 nan 0.000 0.486 1420 I N 1.412 121.990 120.570 0.014 0.000 3.793 1420 I HA 0.063 4.233 4.170 -0.000 0.000 0.315 1420 I C 0.178 176.233 176.117 -0.104 0.000 1.275 1420 I CA 0.299 61.590 61.300 -0.015 0.000 1.214 1420 I CB 0.310 38.351 38.000 0.069 0.000 1.018 1420 I HN -0.060 nan 8.210 nan 0.000 0.439 1421 I N 1.080 121.567 120.570 -0.138 0.000 2.476 1421 I HA 0.146 4.316 4.170 -0.000 0.000 0.281 1421 I C 0.993 177.111 176.117 0.001 0.000 1.040 1421 I CA 0.041 61.260 61.300 -0.134 0.000 1.094 1421 I CB 1.410 39.196 38.000 -0.357 0.000 1.219 1421 I HN -0.057 nan 8.210 nan 0.000 0.450 1422 T N 4.837 119.383 114.554 -0.014 0.000 2.812 1422 T HA 0.015 4.365 4.350 -0.000 0.000 0.264 1422 T C 0.892 175.585 174.700 -0.012 0.000 1.042 1422 T CA 1.021 63.114 62.100 -0.010 0.000 1.140 1422 T CB -0.030 68.825 68.868 -0.021 0.000 0.870 1422 T HN 0.505 nan 8.240 nan 0.000 0.445 1423 R N 2.163 122.656 120.500 -0.012 0.000 2.352 1423 R HA 0.420 4.760 4.340 -0.000 0.000 0.304 1423 R C -3.302 173.008 176.300 0.017 0.000 1.104 1423 R CA -1.923 54.165 56.100 -0.019 0.000 0.991 1423 R CB 1.093 31.360 30.300 -0.055 0.000 1.140 1423 R HN 0.202 nan 8.270 nan 0.000 0.540 1424 P HA 0.366 nan 4.420 nan 0.000 0.284 1424 P C -0.859 176.511 177.300 0.116 0.000 1.258 1424 P CA -0.822 62.394 63.100 0.194 0.000 0.824 1424 P CB 0.985 32.905 31.700 0.367 0.000 1.038 1425 M N 2.142 121.823 119.600 0.136 0.000 2.414 1425 M HA 0.433 4.912 4.480 -0.000 0.000 0.287 1425 M C -2.281 174.092 176.300 0.122 0.000 1.181 1425 M CA -0.448 54.907 55.300 0.091 0.000 0.933 1425 M CB 1.797 34.401 32.600 0.005 0.000 1.732 1425 M HN 0.501 nan 8.290 nan 0.000 0.486 1426 D N 2.150 122.621 120.400 0.119 0.000 2.655 1426 D HA 0.395 5.034 4.640 -0.000 0.000 0.229 1426 D C -0.148 176.225 176.300 0.122 0.000 1.229 1426 D CA -0.831 53.252 54.000 0.138 0.000 0.807 1426 D CB 0.935 41.815 40.800 0.133 0.000 1.514 1426 D HN 0.532 nan 8.370 nan 0.000 0.444 1427 L N 0.285 121.589 121.223 0.134 0.000 2.261 1427 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 1427 L C 2.496 179.421 176.870 0.091 0.000 1.114 1427 L CA 1.456 56.358 54.840 0.103 0.000 0.777 1427 L CB -0.470 41.647 42.059 0.097 0.000 0.910 1427 L HN 0.610 nan 8.230 nan 0.000 0.440 1428 Q N -0.334 119.522 119.800 0.092 0.000 2.033 1428 Q HA -0.153 4.187 4.340 -0.000 0.000 0.196 1428 Q C 2.008 178.061 176.000 0.089 0.000 0.970 1428 Q CA 1.905 57.755 55.803 0.078 0.000 0.828 1428 Q CB -0.023 28.758 28.738 0.071 0.000 0.895 1428 Q HN 0.413 nan 8.270 nan 0.000 0.440 1429 T N 1.887 116.500 114.554 0.099 0.000 2.881 1429 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 1429 T C 1.628 176.418 174.700 0.151 0.000 1.068 1429 T CA 0.804 62.968 62.100 0.107 0.000 1.131 1429 T CB -0.137 68.795 68.868 0.107 0.000 0.871 1429 T HN 0.163 nan 8.240 nan 0.000 0.479 1430 L N 1.608 122.930 121.223 0.165 0.000 2.027 1430 L HA 0.134 4.474 4.340 -0.000 0.000 0.206 1430 L C 2.493 179.507 176.870 0.240 0.000 1.074 1430 L CA 1.574 56.549 54.840 0.226 0.000 0.745 1430 L CB -1.016 41.133 42.059 0.149 0.000 0.898 1430 L HN 0.092 nan 8.230 nan 0.000 0.433 1431 R N 0.081 120.677 120.500 0.161 0.000 2.115 1431 R HA -0.263 4.077 4.340 -0.000 0.000 0.239 1431 R C 2.182 178.549 176.300 0.112 0.000 1.133 1431 R CA 2.391 58.566 56.100 0.125 0.000 0.935 1431 R CB -0.311 30.035 30.300 0.076 0.000 0.853 1431 R HN 0.718 nan 8.270 nan 0.000 0.433 1432 E N -0.723 119.531 120.200 0.090 0.000 2.208 1432 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 1432 E C 1.550 178.172 176.600 0.036 0.000 0.988 1432 E CA 1.107 57.540 56.400 0.055 0.000 0.828 1432 E CB -0.185 29.540 29.700 0.042 0.000 0.763 1432 E HN 0.266 nan 8.360 nan 0.000 0.478 1433 N N 0.571 119.308 118.700 0.062 0.000 2.331 1433 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 1433 N C 1.698 177.131 175.510 -0.128 0.000 1.019 1433 N CA 0.908 53.926 53.050 -0.052 0.000 0.881 1433 N CB 0.186 38.659 38.487 -0.023 0.000 0.972 1433 N HN 0.123 nan 8.380 nan 0.000 0.435 1434 V N 1.200 121.172 119.914 0.097 0.000 2.379 1434 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 1434 V C 2.095 178.206 176.094 0.029 0.000 1.044 1434 V CA 1.317 63.693 62.300 0.126 0.000 1.036 1434 V CB -0.271 31.680 31.823 0.214 0.000 0.664 1434 V HN 0.286 nan 8.190 nan 0.000 0.453 1435 R N 0.259 120.774 120.500 0.026 0.000 2.148 1435 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 1435 R C 2.145 178.436 176.300 -0.014 0.000 1.088 1435 R CA 0.738 56.843 56.100 0.009 0.000 0.985 1435 R CB -0.234 30.076 30.300 0.016 0.000 0.880 1435 R HN 0.397 nan 8.270 nan 0.000 0.451 1436 K N 0.981 121.361 120.400 -0.034 0.000 2.459 1436 K HA 0.040 4.359 4.320 -0.000 0.000 0.193 1436 K C -0.169 176.383 176.600 -0.080 0.000 1.030 1436 K CA 0.055 56.310 56.287 -0.054 0.000 1.026 1436 K CB 0.198 32.660 32.500 -0.064 0.000 0.809 1436 K HN -0.005 nan 8.250 nan 0.000 0.504 1437 R N -0.062 120.384 120.500 -0.089 0.000 3.152 1437 R HA -0.178 4.162 4.340 -0.000 0.000 0.252 1437 R C 0.244 176.449 176.300 -0.158 0.000 0.930 1437 R CA -0.162 55.883 56.100 -0.091 0.000 0.642 1437 R CB -1.649 28.624 30.300 -0.044 0.000 1.205 1437 R HN 0.125 nan 8.270 nan 0.000 0.452 1438 L N -0.101 120.918 121.223 -0.339 0.000 2.354 1438 L HA 0.070 4.410 4.340 -0.000 0.000 0.212 1438 L C 0.549 177.209 176.870 -0.351 0.000 1.091 1438 L CA 1.250 55.830 54.840 -0.433 0.000 0.828 1438 L CB 0.245 41.892 42.059 -0.687 0.000 0.973 1438 L HN 0.287 nan 8.230 nan 0.000 0.461 1439 Y N -0.157 120.137 120.300 -0.010 0.000 2.594 1439 Y HA 0.224 4.774 4.550 -0.000 0.000 0.342 1439 Y C -1.477 174.425 175.900 0.002 0.000 1.010 1439 Y CA -2.176 55.923 58.100 -0.001 0.000 1.270 1439 Y CB 0.276 38.768 38.460 0.053 0.000 1.125 1439 Y HN 0.021 nan 8.280 nan 0.000 0.513 1440 P HA -0.081 nan 4.420 nan 0.000 0.230 1440 P C 0.138 177.477 177.300 0.064 0.000 1.158 1440 P CA 0.890 64.031 63.100 0.070 0.000 0.769 1440 P CB 0.494 32.226 31.700 0.054 0.000 0.807 1441 S N -1.651 114.102 115.700 0.087 0.000 2.611 1441 S HA 0.302 4.772 4.470 -0.000 0.000 0.268 1441 S C 1.063 175.698 174.600 0.058 0.000 1.156 1441 S CA -0.798 57.435 58.200 0.055 0.000 0.817 1441 S CB 0.912 64.140 63.200 0.047 0.000 1.122 1441 S HN -0.001 nan 8.310 nan 0.000 0.466 1442 R N 1.199 121.713 120.500 0.022 0.000 2.117 1442 R HA -0.080 4.260 4.340 -0.000 0.000 0.243 1442 R C 1.144 177.495 176.300 0.086 0.000 1.143 1442 R CA 1.925 58.036 56.100 0.019 0.000 0.968 1442 R CB -0.712 29.587 30.300 -0.001 0.000 0.863 1442 R HN 0.624 nan 8.270 nan 0.000 0.444 1443 E N 1.326 121.565 120.200 0.065 0.000 2.028 1443 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 1443 E C 1.961 178.597 176.600 0.059 0.000 0.988 1443 E CA 1.496 57.933 56.400 0.063 0.000 0.799 1443 E CB -0.234 29.497 29.700 0.050 0.000 0.755 1443 E HN 0.479 nan 8.360 nan 0.000 0.447 1444 E N 0.561 120.805 120.200 0.073 0.000 2.097 1444 E HA -0.187 4.162 4.350 -0.000 0.000 0.196 1444 E C 1.772 178.305 176.600 -0.112 0.000 1.000 1444 E CA 1.143 57.582 56.400 0.065 0.000 0.804 1444 E CB -0.442 29.360 29.700 0.169 0.000 0.740 1444 E HN 0.237 nan 8.360 nan 0.000 0.454 1445 F N 1.377 121.092 119.950 -0.392 0.000 2.026 1445 F HA -0.249 4.278 4.527 -0.000 0.000 0.296 1445 F C 2.432 178.017 175.800 -0.358 0.000 1.133 1445 F CA 1.879 59.443 58.000 -0.727 0.000 1.188 1445 F CB -0.204 38.505 39.000 -0.486 0.000 0.968 1445 F HN -0.151 nan 8.300 nan 0.000 0.476 1446 R N 0.784 121.272 120.500 -0.019 0.000 2.140 1446 R HA -0.296 4.043 4.340 -0.000 0.000 0.250 1446 R C 2.349 178.555 176.300 -0.157 0.000 1.150 1446 R CA 2.276 58.331 56.100 -0.075 0.000 0.966 1446 R CB -0.919 29.420 30.300 0.065 0.000 0.869 1446 R HN 0.637 nan 8.270 nan 0.000 0.445 1447 E N -0.665 119.486 120.200 -0.081 0.000 2.085 1447 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 1447 E C 1.657 178.258 176.600 0.003 0.000 0.994 1447 E CA 1.488 57.884 56.400 -0.007 0.000 0.801 1447 E CB -0.132 29.614 29.700 0.076 0.000 0.743 1447 E HN 0.490 nan 8.360 nan 0.000 0.453 1448 H N -0.300 118.614 119.070 -0.261 0.000 2.457 1448 H HA -0.058 4.498 4.556 -0.000 0.000 0.294 1448 H C 1.757 176.912 175.328 -0.289 0.000 1.064 1448 H CA 0.812 56.713 56.048 -0.245 0.000 1.330 1448 H CB 0.015 29.618 29.762 -0.266 0.000 1.395 1448 H HN 0.144 nan 8.280 nan 0.000 0.541 1449 L N 0.481 121.523 121.223 -0.301 0.000 2.056 1449 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 1449 L C 2.299 179.069 176.870 -0.166 0.000 1.078 1449 L CA 1.518 56.190 54.840 -0.279 0.000 0.749 1449 L CB -0.409 41.449 42.059 -0.335 0.000 0.901 1449 L HN 0.241 nan 8.230 nan 0.000 0.433 1450 E N -0.653 119.471 120.200 -0.127 0.000 2.085 1450 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 1450 E C 2.190 178.742 176.600 -0.079 0.000 0.994 1450 E CA 1.211 57.560 56.400 -0.085 0.000 0.801 1450 E CB -0.372 29.294 29.700 -0.057 0.000 0.743 1450 E HN 0.277 nan 8.360 nan 0.000 0.453 1451 L N 0.959 122.125 121.223 -0.093 0.000 2.129 1451 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 1451 L C 2.101 178.939 176.870 -0.053 0.000 1.087 1451 L CA 1.241 56.026 54.840 -0.093 0.000 0.757 1451 L CB -0.359 41.596 42.059 -0.173 0.000 0.896 1451 L HN 0.038 nan 8.230 nan 0.000 0.434 1452 I N -1.788 118.743 120.570 -0.064 0.000 2.163 1452 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 1452 I C 2.321 178.419 176.117 -0.032 0.000 1.081 1452 I CA 1.384 62.663 61.300 -0.035 0.000 1.353 1452 I CB -0.545 37.385 38.000 -0.117 0.000 1.054 1452 I HN 0.047 nan 8.210 nan 0.000 0.407 1453 V N 0.516 120.381 119.914 -0.082 0.000 2.231 1453 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 1453 V C 2.479 178.572 176.094 -0.001 0.000 1.054 1453 V CA 2.262 64.528 62.300 -0.058 0.000 1.015 1453 V CB -1.049 30.732 31.823 -0.070 0.000 0.638 1453 V HN 0.395 nan 8.190 nan 0.000 0.444 1454 K N 0.180 120.573 120.400 -0.011 0.000 1.987 1454 K HA -0.281 4.039 4.320 -0.000 0.000 0.216 1454 K C 2.233 178.848 176.600 0.025 0.000 1.051 1454 K CA 2.158 58.445 56.287 0.001 0.000 0.942 1454 K CB -0.344 32.146 32.500 -0.017 0.000 0.722 1454 K HN 0.414 nan 8.250 nan 0.000 0.444 1455 N N 0.388 119.107 118.700 0.033 0.000 2.091 1455 N HA -0.189 4.550 4.740 -0.000 0.000 0.193 1455 N C 1.901 177.476 175.510 0.109 0.000 1.021 1455 N CA 1.907 54.990 53.050 0.055 0.000 0.862 1455 N CB -0.445 38.102 38.487 0.099 0.000 1.018 1455 N HN 0.400 nan 8.380 nan 0.000 0.429 1456 S N 0.132 115.932 115.700 0.167 0.000 2.371 1456 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 1456 S C 2.120 176.834 174.600 0.190 0.000 1.029 1456 S CA 1.054 59.400 58.200 0.244 0.000 0.978 1456 S CB -0.379 63.012 63.200 0.318 0.000 0.833 1456 S HN 0.314 nan 8.310 nan 0.000 0.466 1457 A N 1.455 124.349 122.820 0.124 0.000 2.024 1457 A HA -0.028 4.291 4.320 -0.000 0.000 0.220 1457 A C 2.302 179.926 177.584 0.068 0.000 1.164 1457 A CA 2.074 54.164 52.037 0.089 0.000 0.643 1457 A CB -1.459 17.573 19.000 0.053 0.000 0.806 1457 A HN 0.636 nan 8.150 nan 0.000 0.451 1458 T N -2.239 112.354 114.554 0.066 0.000 2.770 1458 T HA -0.059 4.290 4.350 -0.000 0.000 0.258 1458 T C 1.848 176.581 174.700 0.054 0.000 1.039 1458 T CA 1.445 63.569 62.100 0.040 0.000 1.143 1458 T CB -0.400 68.478 68.868 0.017 0.000 0.866 1458 T HN 0.507 nan 8.240 nan 0.000 0.428 1459 Y N 2.472 122.742 120.300 -0.049 0.000 2.220 1459 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 1459 Y C 1.946 177.827 175.900 -0.033 0.000 1.129 1459 Y CA 1.146 59.214 58.100 -0.054 0.000 1.161 1459 Y CB -0.038 38.399 38.460 -0.038 0.000 0.997 1459 Y HN 0.146 nan 8.280 nan 0.000 0.522 1460 N N -0.706 118.060 118.700 0.109 0.000 2.368 1460 N HA 0.257 4.997 4.740 -0.000 0.000 0.178 1460 N C 0.233 175.704 175.510 -0.064 0.000 1.076 1460 N CA 1.027 54.062 53.050 -0.025 0.000 0.889 1460 N CB 0.663 39.226 38.487 0.127 0.000 1.040 1460 N HN 0.298 nan 8.380 nan 0.000 0.463 1461 G N 0.823 109.641 108.800 0.031 0.000 2.697 1461 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 1461 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 1461 G C -2.410 172.550 174.900 0.100 0.000 1.179 1461 G CA -0.736 44.388 45.100 0.041 0.000 0.765 1461 G HN -0.103 nan 8.290 nan 0.000 0.649 1462 P HA -0.054 nan 4.420 nan 0.000 0.211 1462 P C 1.746 179.087 177.300 0.068 0.000 1.179 1462 P CA 1.743 64.878 63.100 0.059 0.000 0.910 1462 P CB 0.033 31.754 31.700 0.034 0.000 0.785 1463 K N -2.181 118.258 120.400 0.065 0.000 2.504 1463 K HA -0.075 4.245 4.320 -0.000 0.000 0.195 1463 K C 0.915 177.561 176.600 0.076 0.000 1.036 1463 K CA 0.022 56.342 56.287 0.054 0.000 0.984 1463 K CB -0.656 31.868 32.500 0.040 0.000 0.788 1463 K HN 0.306 nan 8.250 nan 0.000 0.488 1464 H N 0.233 119.314 119.070 0.018 0.000 2.929 1464 H HA -0.019 4.537 4.556 -0.000 0.000 0.358 1464 H C 0.930 176.277 175.328 0.031 0.000 1.111 1464 H CA 0.414 56.476 56.048 0.023 0.000 1.409 1464 H CB 0.823 30.602 29.762 0.029 0.000 1.373 1464 H HN -0.056 nan 8.280 nan 0.000 0.610 1465 S N 3.729 118.935 115.700 -0.824 0.000 2.369 1465 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 1465 S C 2.392 176.740 174.600 -0.421 0.000 1.043 1465 S CA 1.746 59.603 58.200 -0.572 0.000 1.074 1465 S CB -0.407 62.497 63.200 -0.494 0.000 0.962 1465 S HN 0.626 nan 8.310 nan 0.000 0.433 1466 L N 0.979 121.878 121.223 -0.539 0.000 2.012 1466 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 1466 L C 2.839 179.794 176.870 0.142 0.000 1.073 1466 L CA 1.601 56.459 54.840 0.031 0.000 0.748 1466 L CB -1.266 40.947 42.059 0.256 0.000 0.891 1466 L HN 0.364 nan 8.230 nan 0.000 0.431 1467 T N -1.451 113.181 114.554 0.130 0.000 2.759 1467 T HA -0.299 4.051 4.350 -0.000 0.000 0.269 1467 T C 1.816 176.519 174.700 0.005 0.000 1.042 1467 T CA 1.396 63.552 62.100 0.094 0.000 1.140 1467 T CB -0.166 68.773 68.868 0.119 0.000 0.864 1467 T HN 0.332 nan 8.240 nan 0.000 0.455 1468 Q N 0.376 120.159 119.800 -0.027 0.000 2.311 1468 Q HA 0.056 4.395 4.340 -0.000 0.000 0.203 1468 Q C 2.118 178.086 176.000 -0.055 0.000 0.954 1468 Q CA 0.674 56.451 55.803 -0.043 0.000 0.885 1468 Q CB -0.138 28.570 28.738 -0.051 0.000 0.963 1468 Q HN 0.782 nan 8.270 nan 0.000 0.471 1469 I N -2.941 117.598 120.570 -0.053 0.000 3.783 1469 I HA 0.107 4.277 4.170 -0.000 0.000 0.310 1469 I C 1.736 177.774 176.117 -0.131 0.000 1.274 1469 I CA 0.575 61.842 61.300 -0.055 0.000 1.294 1469 I CB 0.073 38.063 38.000 -0.018 0.000 1.051 1469 I HN 0.004 nan 8.210 nan 0.000 0.435 1470 S N 0.440 116.004 115.700 -0.226 0.000 2.446 1470 S HA -0.119 4.350 4.470 -0.000 0.000 0.225 1470 S C 1.959 176.412 174.600 -0.244 0.000 1.016 1470 S CA 0.742 58.676 58.200 -0.443 0.000 0.943 1470 S CB -0.290 62.515 63.200 -0.659 0.000 0.786 1470 S HN 0.482 nan 8.310 nan 0.000 0.508 1471 Q N 2.005 121.718 119.800 -0.146 0.000 2.133 1471 Q HA -0.105 4.235 4.340 -0.000 0.000 0.208 1471 Q C 2.172 178.124 176.000 -0.079 0.000 0.991 1471 Q CA 2.275 58.023 55.803 -0.092 0.000 0.867 1471 Q CB -0.691 28.011 28.738 -0.060 0.000 0.911 1471 Q HN 0.595 nan 8.270 nan 0.000 0.417 1472 S N -0.576 115.078 115.700 -0.076 0.000 2.371 1472 S HA -0.047 4.422 4.470 -0.000 0.000 0.224 1472 S C 1.584 176.149 174.600 -0.058 0.000 1.029 1472 S CA 1.037 59.205 58.200 -0.053 0.000 0.978 1472 S CB -0.234 62.943 63.200 -0.040 0.000 0.833 1472 S HN 0.486 nan 8.310 nan 0.000 0.466 1473 M N 0.941 120.483 119.600 -0.096 0.000 2.706 1473 M HA 0.002 4.482 4.480 -0.000 0.000 0.253 1473 M C 1.366 177.617 176.300 -0.081 0.000 1.063 1473 M CA 0.868 56.111 55.300 -0.095 0.000 1.067 1473 M CB -0.026 32.467 32.600 -0.178 0.000 1.423 1473 M HN 0.348 nan 8.290 nan 0.000 0.530 1474 L N -2.164 119.014 121.223 -0.076 0.000 2.730 1474 L HA 0.158 4.498 4.340 -0.000 0.000 0.236 1474 L C 1.214 178.069 176.870 -0.024 0.000 1.061 1474 L CA 0.316 55.124 54.840 -0.054 0.000 0.898 1474 L CB 0.052 42.063 42.059 -0.079 0.000 1.270 1474 L HN -0.070 nan 8.230 nan 0.000 0.500 1475 D N 0.151 120.533 120.400 -0.029 0.000 2.178 1475 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 1475 D C 1.952 178.249 176.300 -0.005 0.000 0.974 1475 D CA 1.090 55.081 54.000 -0.016 0.000 0.841 1475 D CB 0.208 40.996 40.800 -0.020 0.000 0.953 1475 D HN 0.248 nan 8.370 nan 0.000 0.478 1476 L N -0.306 120.915 121.223 -0.003 0.000 2.240 1476 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 1476 L C 1.842 178.722 176.870 0.017 0.000 1.106 1476 L CA 1.153 55.996 54.840 0.006 0.000 0.793 1476 L CB -0.067 41.996 42.059 0.008 0.000 0.927 1476 L HN 0.080 nan 8.230 nan 0.000 0.446 1477 C N -0.421 118.896 119.300 0.029 0.000 2.467 1477 C HA 0.003 4.463 4.460 -0.000 0.000 0.279 1477 C C 1.867 176.889 174.990 0.054 0.000 1.347 1477 C CA 0.363 59.418 59.018 0.061 0.000 1.748 1477 C CB -0.761 27.048 27.740 0.114 0.000 1.977 1477 C HN 0.532 nan 8.230 nan 0.000 0.501 1478 D N 0.121 120.542 120.400 0.034 0.000 2.349 1478 D HA -0.025 4.615 4.640 -0.000 0.000 0.214 1478 D C 1.690 177.997 176.300 0.012 0.000 1.063 1478 D CA 0.363 54.378 54.000 0.025 0.000 0.847 1478 D CB -0.241 40.571 40.800 0.019 0.000 0.933 1478 D HN 0.605 nan 8.370 nan 0.000 0.513 1479 E N 0.395 120.601 120.200 0.009 0.000 2.452 1479 E HA -0.012 4.337 4.350 -0.000 0.000 0.197 1479 E C 1.730 178.331 176.600 0.003 0.000 1.022 1479 E CA 0.044 56.447 56.400 0.004 0.000 0.890 1479 E CB 0.448 30.150 29.700 0.002 0.000 0.918 1479 E HN -0.149 nan 8.360 nan 0.000 0.496 1480 K N 0.526 120.929 120.400 0.005 0.000 2.137 1480 K HA 0.034 4.353 4.320 -0.000 0.000 0.202 1480 K C 2.030 178.625 176.600 -0.009 0.000 1.052 1480 K CA 0.382 56.668 56.287 -0.002 0.000 0.961 1480 K CB 0.015 32.515 32.500 0.000 0.000 0.741 1480 K HN 0.218 nan 8.250 nan 0.000 0.452 1481 L N 0.542 121.763 121.223 -0.003 0.000 2.093 1481 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 1481 L C 2.474 179.340 176.870 -0.008 0.000 1.085 1481 L CA 1.165 56.000 54.840 -0.008 0.000 0.755 1481 L CB -0.341 41.721 42.059 0.004 0.000 0.904 1481 L HN 0.091 nan 8.230 nan 0.000 0.435 1482 K N 0.138 120.536 120.400 -0.003 0.000 2.362 1482 K HA -0.173 4.147 4.320 -0.000 0.000 0.200 1482 K C 1.888 178.484 176.600 -0.006 0.000 1.046 1482 K CA 0.893 57.178 56.287 -0.004 0.000 0.952 1482 K CB 0.184 32.683 32.500 -0.002 0.000 0.753 1482 K HN 0.268 nan 8.250 nan 0.000 0.466 1483 E N -0.294 119.901 120.200 -0.008 0.000 2.447 1483 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 1483 E C 0.642 177.234 176.600 -0.013 0.000 1.028 1483 E CA 0.280 56.674 56.400 -0.009 0.000 0.876 1483 E CB 0.535 30.230 29.700 -0.008 0.000 0.885 1483 E HN 0.016 nan 8.360 nan 0.000 0.500 1484 K N 0.348 120.738 120.400 -0.017 0.000 2.399 1484 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 1484 K C 0.874 177.461 176.600 -0.021 0.000 1.023 1484 K CA -0.021 56.253 56.287 -0.022 0.000 1.127 1484 K CB 0.648 33.129 32.500 -0.032 0.000 0.856 1484 K HN 0.142 nan 8.250 nan 0.000 0.514 1485 E N 1.487 121.678 120.200 -0.015 0.000 2.055 1485 E HA -0.247 4.103 4.350 -0.000 0.000 0.209 1485 E C 1.290 177.882 176.600 -0.014 0.000 1.036 1485 E CA 1.677 58.069 56.400 -0.013 0.000 0.849 1485 E CB 0.046 29.740 29.700 -0.009 0.000 0.767 1485 E HN 0.148 nan 8.360 nan 0.000 0.461 1486 D N -0.426 119.966 120.400 -0.013 0.000 2.271 1486 D HA -0.164 4.476 4.640 -0.000 0.000 0.207 1486 D C 1.633 177.925 176.300 -0.014 0.000 0.983 1486 D CA 1.124 55.117 54.000 -0.012 0.000 0.878 1486 D CB 0.052 40.846 40.800 -0.011 0.000 0.920 1486 D HN 0.048 nan 8.370 nan 0.000 0.479 1487 K N -0.931 119.459 120.400 -0.017 0.000 2.391 1487 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 1487 K C 2.099 178.687 176.600 -0.021 0.000 1.087 1487 K CA -0.181 56.095 56.287 -0.018 0.000 1.012 1487 K CB 0.474 32.963 32.500 -0.019 0.000 0.925 1487 K HN 0.007 nan 8.250 nan 0.000 0.547 1488 L N 0.893 122.102 121.223 -0.024 0.000 1.961 1488 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 1488 L C 2.527 179.386 176.870 -0.018 0.000 1.072 1488 L CA 1.699 56.523 54.840 -0.026 0.000 0.749 1488 L CB -0.618 41.423 42.059 -0.029 0.000 0.889 1488 L HN 0.222 nan 8.230 nan 0.000 0.432 1489 A N 0.180 122.991 122.820 -0.014 0.000 1.927 1489 A HA -0.326 3.993 4.320 -0.000 0.000 0.220 1489 A C 2.395 179.972 177.584 -0.011 0.000 1.185 1489 A CA 2.442 54.472 52.037 -0.011 0.000 0.639 1489 A CB -0.812 18.182 19.000 -0.010 0.000 0.820 1489 A HN 0.472 nan 8.150 nan 0.000 0.451 1490 R N -0.514 119.978 120.500 -0.013 0.000 2.073 1490 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 1490 R C 2.077 178.370 176.300 -0.012 0.000 1.134 1490 R CA 1.652 57.744 56.100 -0.012 0.000 0.952 1490 R CB -0.418 29.875 30.300 -0.013 0.000 0.850 1490 R HN 0.513 nan 8.270 nan 0.000 0.433 1491 L N 1.187 122.401 121.223 -0.014 0.000 1.973 1491 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 1491 L C 2.626 179.490 176.870 -0.010 0.000 1.073 1491 L CA 1.970 56.802 54.840 -0.014 0.000 0.746 1491 L CB -0.625 41.422 42.059 -0.019 0.000 0.891 1491 L HN 0.437 nan 8.230 nan 0.000 0.433 1492 E N 0.184 120.379 120.200 -0.009 0.000 2.331 1492 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 1492 E C 1.860 178.459 176.600 -0.002 0.000 1.008 1492 E CA 1.137 57.536 56.400 -0.002 0.000 0.843 1492 E CB -0.170 29.531 29.700 0.001 0.000 0.761 1492 E HN 0.277 nan 8.360 nan 0.000 0.507 1493 K N 2.178 122.574 120.400 -0.006 0.000 2.025 1493 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 1493 K C 1.655 178.252 176.600 -0.005 0.000 1.049 1493 K CA 1.459 57.741 56.287 -0.007 0.000 0.933 1493 K CB -0.403 32.091 32.500 -0.009 0.000 0.714 1493 K HN 0.135 nan 8.250 nan 0.000 0.438 1494 A N 0.023 122.840 122.820 -0.005 0.000 2.416 1494 A HA 0.275 4.595 4.320 -0.000 0.000 0.252 1494 A C 1.086 178.670 177.584 -0.000 0.000 1.353 1494 A CA 0.088 52.122 52.037 -0.004 0.000 0.996 1494 A CB -0.715 18.281 19.000 -0.006 0.000 0.961 1494 A HN 0.381 nan 8.150 nan 0.000 0.523 1495 I N -2.006 118.565 120.570 0.002 0.000 3.664 1495 I HA 0.138 4.308 4.170 -0.000 0.000 0.251 1495 I C 0.657 176.780 176.117 0.011 0.000 1.134 1495 I CA 0.167 61.471 61.300 0.007 0.000 1.520 1495 I CB 0.533 38.538 38.000 0.007 0.000 1.638 1495 I HN 0.280 nan 8.210 nan 0.000 0.431 1496 N N 1.797 120.503 118.700 0.010 0.000 2.818 1496 N HA 0.197 4.937 4.740 -0.000 0.000 0.301 1496 N C -1.977 173.536 175.510 0.004 0.000 1.821 1496 N CA -1.085 51.972 53.050 0.012 0.000 0.930 1496 N CB 1.127 39.624 38.487 0.015 0.000 1.263 1496 N HN 0.120 nan 8.380 nan 0.000 0.487 1497 P HA -0.210 nan 4.420 nan 0.000 0.217 1497 P C 0.885 178.181 177.300 -0.007 0.000 1.151 1497 P CA 1.015 64.115 63.100 0.000 0.000 0.849 1497 P CB 0.318 32.023 31.700 0.007 0.000 0.787 1498 L N -0.894 120.326 121.223 -0.006 0.000 2.885 1498 L HA -0.081 4.259 4.340 -0.000 0.000 0.258 1498 L C 2.236 179.074 176.870 -0.053 0.000 1.146 1498 L CA -0.225 54.603 54.840 -0.020 0.000 0.922 1498 L CB -1.000 41.054 42.059 -0.007 0.000 1.138 1498 L HN -0.037 nan 8.230 nan 0.000 0.431 1499 L N 0.262 121.458 121.223 -0.045 0.000 1.915 1499 L HA -0.207 4.133 4.340 -0.000 0.000 0.225 1499 L C 0.936 177.760 176.870 -0.077 0.000 1.084 1499 L CA 1.969 56.773 54.840 -0.059 0.000 0.788 1499 L CB -0.133 41.907 42.059 -0.031 0.000 0.892 1499 L HN 0.258 nan 8.230 nan 0.000 0.434 1500 D N 0.139 120.510 120.400 -0.049 0.000 3.168 1500 D HA 0.126 4.765 4.640 -0.000 0.000 0.255 1500 D C -0.819 175.459 176.300 -0.038 0.000 1.314 1500 D CA 0.042 54.016 54.000 -0.045 0.000 0.900 1500 D CB -0.412 40.370 40.800 -0.029 0.000 1.072 1500 D HN 0.362 nan 8.370 nan 0.000 0.487 1501 D N 0.139 120.512 120.400 -0.045 0.000 2.277 1501 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 1501 D C 0.879 177.163 176.300 -0.026 0.000 1.134 1501 D CA -0.365 53.617 54.000 -0.031 0.000 0.863 1501 D CB 1.165 41.950 40.800 -0.026 0.000 1.143 1501 D HN -0.223 nan 8.370 nan 0.000 0.458 1502 D N 2.513 122.905 120.400 -0.013 0.000 2.144 1502 D HA -0.147 4.492 4.640 -0.000 0.000 0.199 1502 D C 0.998 177.310 176.300 0.020 0.000 0.984 1502 D CA 0.935 54.934 54.000 -0.001 0.000 0.834 1502 D CB 0.077 40.874 40.800 -0.004 0.000 0.955 1502 D HN 0.579 nan 8.370 nan 0.000 0.465 1503 D N 0.235 120.644 120.400 0.015 0.000 2.218 1503 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 1503 D C 1.901 178.252 176.300 0.085 0.000 0.976 1503 D CA 0.653 54.669 54.000 0.027 0.000 0.853 1503 D CB 0.055 40.844 40.800 -0.018 0.000 0.939 1503 D HN 0.191 nan 8.370 nan 0.000 0.481 1504 Q N 1.172 121.014 119.800 0.071 0.000 2.096 1504 Q HA -0.078 4.261 4.340 -0.000 0.000 0.197 1504 Q C 2.123 178.239 176.000 0.193 0.000 0.964 1504 Q CA 0.951 56.832 55.803 0.130 0.000 0.838 1504 Q CB -0.130 28.618 28.738 0.018 0.000 0.906 1504 Q HN 0.102 nan 8.270 nan 0.000 0.444 1505 V N 0.929 120.911 119.914 0.113 0.000 2.358 1505 V HA -0.170 3.949 4.120 -0.000 0.000 0.246 1505 V C 2.321 178.547 176.094 0.221 0.000 1.047 1505 V CA 1.512 63.930 62.300 0.196 0.000 1.035 1505 V CB -1.568 30.315 31.823 0.101 0.000 0.658 1505 V HN 0.456 nan 8.190 nan 0.000 0.452 1506 A N 0.536 123.461 122.820 0.175 0.000 1.841 1506 A HA -0.261 4.058 4.320 -0.000 0.000 0.216 1506 A C 2.120 179.885 177.584 0.301 0.000 1.199 1506 A CA 2.198 54.362 52.037 0.212 0.000 0.621 1506 A CB -0.943 18.150 19.000 0.155 0.000 0.835 1506 A HN 0.442 nan 8.150 nan 0.000 0.445 1507 F N 1.720 121.719 119.950 0.081 0.000 2.045 1507 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 1507 F C 2.679 178.514 175.800 0.058 0.000 1.114 1507 F CA 2.013 60.033 58.000 0.034 0.000 1.207 1507 F CB -0.938 38.068 39.000 0.009 0.000 0.964 1507 F HN 0.230 nan 8.300 nan 0.000 0.486 1508 S N 0.249 115.966 115.700 0.029 0.000 2.387 1508 S HA -0.255 4.214 4.470 -0.000 0.000 0.230 1508 S C 1.845 176.407 174.600 -0.064 0.000 1.035 1508 S CA 1.366 59.504 58.200 -0.104 0.000 1.014 1508 S CB -1.071 62.150 63.200 0.034 0.000 0.836 1508 S HN 0.537 nan 8.310 nan 0.000 0.466 1509 F N 2.403 122.320 119.950 -0.054 0.000 2.102 1509 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 1509 F C 1.764 177.523 175.800 -0.068 0.000 1.105 1509 F CA 0.987 58.964 58.000 -0.039 0.000 1.239 1509 F CB -0.535 38.472 39.000 0.011 0.000 0.991 1509 F HN 0.113 nan 8.300 nan 0.000 0.474 1510 I N 0.252 120.698 120.570 -0.206 0.000 2.058 1510 I HA -0.376 3.794 4.170 -0.000 0.000 0.235 1510 I C 2.534 178.435 176.117 -0.360 0.000 1.053 1510 I CA 1.777 62.905 61.300 -0.287 0.000 1.313 1510 I CB -0.933 37.027 38.000 -0.067 0.000 1.039 1510 I HN 0.169 nan 8.210 nan 0.000 0.396 1511 L N 0.376 121.308 121.223 -0.487 0.000 2.034 1511 L HA -0.343 3.996 4.340 -0.000 0.000 0.217 1511 L C 2.268 178.940 176.870 -0.330 0.000 1.077 1511 L CA 2.098 56.569 54.840 -0.614 0.000 0.769 1511 L CB -0.815 40.730 42.059 -0.857 0.000 0.890 1511 L HN 0.377 nan 8.230 nan 0.000 0.435 1512 D N -0.445 119.800 120.400 -0.259 0.000 2.178 1512 D HA -0.157 4.482 4.640 -0.000 0.000 0.201 1512 D C 1.807 177.995 176.300 -0.187 0.000 0.980 1512 D CA 1.336 55.237 54.000 -0.165 0.000 0.842 1512 D CB 0.062 40.785 40.800 -0.127 0.000 0.948 1512 D HN 0.334 nan 8.370 nan 0.000 0.472 1513 N N -0.582 117.938 118.700 -0.300 0.000 2.106 1513 N HA -0.062 4.677 4.740 -0.000 0.000 0.188 1513 N C 1.792 177.214 175.510 -0.146 0.000 1.029 1513 N CA 0.891 53.785 53.050 -0.259 0.000 0.848 1513 N CB -0.029 38.228 38.487 -0.385 0.000 1.007 1513 N HN 0.189 nan 8.380 nan 0.000 0.423 1514 I N 0.338 120.827 120.570 -0.136 0.000 2.248 1514 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 1514 I C 1.782 177.878 176.117 -0.036 0.000 1.107 1514 I CA 0.861 62.122 61.300 -0.066 0.000 1.373 1514 I CB -0.246 37.719 38.000 -0.058 0.000 1.055 1514 I HN 0.038 nan 8.210 nan 0.000 0.418 1515 V N 0.625 120.518 119.914 -0.035 0.000 2.251 1515 V HA -0.250 3.870 4.120 -0.000 0.000 0.237 1515 V C 2.689 178.744 176.094 -0.065 0.000 1.040 1515 V CA 2.432 64.715 62.300 -0.028 0.000 1.005 1515 V CB -1.218 30.604 31.823 -0.002 0.000 0.645 1515 V HN 0.582 nan 8.190 nan 0.000 0.458 1516 T N -1.513 112.998 114.554 -0.071 0.000 2.685 1516 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 1516 T C 1.728 176.401 174.700 -0.045 0.000 1.034 1516 T CA 1.738 63.800 62.100 -0.064 0.000 1.149 1516 T CB -0.327 68.510 68.868 -0.052 0.000 0.860 1516 T HN 0.390 nan 8.240 nan 0.000 0.449 1517 Q N 0.218 119.989 119.800 -0.047 0.000 2.339 1517 Q HA 0.239 4.579 4.340 -0.000 0.000 0.205 1517 Q C 2.126 178.111 176.000 -0.024 0.000 0.925 1517 Q CA 0.813 56.598 55.803 -0.030 0.000 0.898 1517 Q CB 0.157 28.873 28.738 -0.037 0.000 1.013 1517 Q HN 0.552 nan 8.270 nan 0.000 0.504 1518 K N -0.491 119.889 120.400 -0.034 0.000 2.313 1518 K HA 0.267 4.587 4.320 -0.000 0.000 0.215 1518 K C 2.136 178.717 176.600 -0.033 0.000 1.109 1518 K CA 0.191 56.458 56.287 -0.032 0.000 0.895 1518 K CB -0.220 32.255 32.500 -0.042 0.000 1.234 1518 K HN 0.057 nan 8.250 nan 0.000 0.463 1519 M N 1.124 120.696 119.600 -0.047 0.000 2.200 1519 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 1519 M C 2.410 178.689 176.300 -0.034 0.000 1.074 1519 M CA 1.823 57.087 55.300 -0.060 0.000 1.098 1519 M CB -0.404 32.147 32.600 -0.081 0.000 1.268 1519 M HN 0.050 nan 8.290 nan 0.000 0.432 1520 M N -0.283 119.265 119.600 -0.087 0.000 2.507 1520 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 1520 M C 1.125 177.484 176.300 0.098 0.000 1.081 1520 M CA 1.081 56.303 55.300 -0.129 0.000 1.039 1520 M CB -0.388 32.037 32.600 -0.292 0.000 1.386 1520 M HN 0.378 nan 8.290 nan 0.000 0.459 1521 A N -0.176 122.681 122.820 0.062 0.000 2.532 1521 A HA 0.352 4.672 4.320 -0.000 0.000 0.273 1521 A C 0.130 177.761 177.584 0.079 0.000 1.342 1521 A CA -0.205 51.877 52.037 0.076 0.000 0.929 1521 A CB -0.037 18.985 19.000 0.036 0.000 1.051 1521 A HN 0.130 nan 8.150 nan 0.000 0.521 1522 V N 1.135 121.116 119.914 0.112 0.000 2.347 1522 V HA 0.209 4.329 4.120 -0.000 0.000 0.280 1522 V C -1.321 174.839 176.094 0.110 0.000 1.021 1522 V CA -1.249 61.105 62.300 0.090 0.000 0.847 1522 V CB 1.357 33.220 31.823 0.067 0.000 0.990 1522 V HN 0.270 nan 8.190 nan 0.000 0.444 1523 P HA -0.252 nan 4.420 nan 0.000 0.221 1523 P C 0.187 177.531 177.300 0.074 0.000 0.967 1523 P CA 2.064 65.201 63.100 0.061 0.000 1.038 1523 P CB 0.051 31.777 31.700 0.044 0.000 0.731 1524 D N -2.988 117.472 120.400 0.100 0.000 2.943 1524 D HA 0.201 4.841 4.640 -0.000 0.000 0.347 1524 D C 0.530 176.947 176.300 0.196 0.000 1.305 1524 D CA -0.189 53.872 54.000 0.101 0.000 0.870 1524 D CB -0.523 40.315 40.800 0.064 0.000 1.081 1524 D HN 0.115 nan 8.370 nan 0.000 0.492 1525 S N -1.381 114.457 115.700 0.231 0.000 2.524 1525 S HA -0.056 4.414 4.470 -0.000 0.000 0.216 1525 S C 1.579 176.355 174.600 0.293 0.000 0.987 1525 S CA -0.742 57.708 58.200 0.418 0.000 0.909 1525 S CB -0.638 62.817 63.200 0.426 0.000 0.781 1525 S HN 0.596 nan 8.310 nan 0.000 0.521 1526 W N 3.728 124.819 121.300 -0.348 0.000 2.313 1526 W HA -0.081 4.579 4.660 0.000 0.000 0.293 1526 W C -1.740 174.521 176.519 -0.431 0.000 1.216 1526 W CA 1.338 58.243 57.345 -0.734 0.000 1.223 1526 W CB -0.766 28.357 29.460 -0.561 0.000 1.138 1526 W HN 0.330 nan 8.180 nan 0.000 0.535 1527 P HA 0.007 nan 4.420 nan 0.000 0.253 1527 P C -0.026 176.892 177.300 -0.636 0.000 1.281 1527 P CA 1.188 64.167 63.100 -0.201 0.000 0.792 1527 P CB -0.646 30.808 31.700 -0.411 0.000 1.193 1528 F N -3.839 116.123 119.950 0.020 0.000 2.798 1528 F HA 0.208 4.735 4.527 -0.000 0.000 0.328 1528 F C 1.893 177.704 175.800 0.018 0.000 1.098 1528 F CA -0.170 57.836 58.000 0.011 0.000 1.172 1528 F CB -0.159 38.868 39.000 0.045 0.000 1.072 1528 F HN -0.083 nan 8.300 nan 0.000 0.555 1529 H N -0.664 118.295 119.070 -0.185 0.000 2.326 1529 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 1529 H C 0.444 175.711 175.328 -0.101 0.000 1.081 1529 H CA 1.347 57.222 56.048 -0.288 0.000 1.334 1529 H CB -0.213 29.077 29.762 -0.786 0.000 1.385 1529 H HN 0.013 nan 8.280 nan 0.000 0.504 1530 H N -1.050 117.863 119.070 -0.262 0.000 2.573 1530 H HA 0.327 4.883 4.556 -0.000 0.000 0.351 1530 H C -2.081 173.150 175.328 -0.163 0.000 1.163 1530 H CA -3.329 52.566 56.048 -0.255 0.000 1.205 1530 H CB 0.359 29.870 29.762 -0.419 0.000 1.605 1530 H HN 0.004 nan 8.280 nan 0.000 0.525 1531 P HA -0.089 nan 4.420 nan 0.000 0.266 1531 P C -0.154 177.135 177.300 -0.017 0.000 1.186 1531 P CA 0.070 63.191 63.100 0.034 0.000 0.767 1531 P CB 0.504 32.242 31.700 0.064 0.000 0.820 1532 V N 3.445 123.298 119.914 -0.102 0.000 2.673 1532 V HA -0.025 4.095 4.120 -0.000 0.000 0.303 1532 V C 1.027 177.160 176.094 0.065 0.000 1.046 1532 V CA 0.195 62.344 62.300 -0.252 0.000 1.126 1532 V CB -0.026 31.218 31.823 -0.965 0.000 0.934 1532 V HN 0.588 nan 8.190 nan 0.000 0.487 1533 N N 3.984 122.732 118.700 0.080 0.000 2.408 1533 N HA 0.107 4.847 4.740 -0.000 0.000 0.257 1533 N C 0.918 176.574 175.510 0.243 0.000 1.064 1533 N CA -0.088 53.077 53.050 0.192 0.000 0.952 1533 N CB 0.985 39.660 38.487 0.314 0.000 1.093 1533 N HN 0.698 nan 8.380 nan 0.000 0.490 1534 K N 3.290 123.795 120.400 0.175 0.000 2.044 1534 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 1534 K C 0.997 177.655 176.600 0.097 0.000 1.049 1534 K CA 1.713 58.076 56.287 0.126 0.000 0.927 1534 K CB 0.213 32.612 32.500 -0.168 0.000 0.713 1534 K HN 0.392 nan 8.250 nan 0.000 0.443 1535 K N -0.842 119.576 120.400 0.029 0.000 2.362 1535 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 1535 K C 1.511 178.029 176.600 -0.136 0.000 1.046 1535 K CA 1.094 57.338 56.287 -0.072 0.000 0.952 1535 K CB 0.002 32.411 32.500 -0.151 0.000 0.753 1535 K HN 0.144 nan 8.250 nan 0.000 0.466 1536 F N -0.767 119.209 119.950 0.043 0.000 2.419 1536 F HA 0.074 4.600 4.527 -0.001 0.000 0.283 1536 F C 0.398 176.230 175.800 0.054 0.000 1.044 1536 F CA -0.116 57.909 58.000 0.041 0.000 1.376 1536 F CB 0.748 39.766 39.000 0.030 0.000 1.131 1536 F HN -0.364 nan 8.300 nan 0.000 0.585 1537 V N 1.795 121.867 119.914 0.264 0.000 2.259 1537 V HA 0.179 4.299 4.120 -0.000 0.000 0.267 1537 V C -1.846 174.375 176.094 0.212 0.000 1.051 1537 V CA -1.453 60.968 62.300 0.201 0.000 0.830 1537 V CB 0.413 32.302 31.823 0.110 0.000 1.080 1537 V HN -0.021 nan 8.190 nan 0.000 0.467 1538 P HA -0.168 nan 4.420 nan 0.000 0.210 1538 P C 0.711 178.124 177.300 0.188 0.000 1.185 1538 P CA 1.551 64.742 63.100 0.151 0.000 0.924 1538 P CB 0.090 31.859 31.700 0.114 0.000 0.786 1539 D N -2.731 117.782 120.400 0.188 0.000 2.538 1539 D HA -0.035 4.604 4.640 -0.000 0.000 0.234 1539 D C 1.153 177.536 176.300 0.138 0.000 1.191 1539 D CA -0.441 53.662 54.000 0.173 0.000 0.828 1539 D CB -1.242 39.659 40.800 0.168 0.000 0.981 1539 D HN 0.209 nan 8.370 nan 0.000 0.490 1540 Y N 0.098 120.337 120.300 -0.102 0.000 2.286 1540 Y HA -0.046 4.504 4.550 -0.001 0.000 0.293 1540 Y C 0.738 176.348 175.900 -0.484 0.000 1.124 1540 Y CA 1.124 58.877 58.100 -0.578 0.000 1.178 1540 Y CB 0.038 38.066 38.460 -0.719 0.000 1.010 1540 Y HN 0.030 nan 8.280 nan 0.000 0.536 1541 Y N 0.125 120.410 120.300 -0.025 0.000 2.490 1541 Y HA 0.101 4.651 4.550 -0.001 0.000 0.281 1541 Y C 1.904 177.770 175.900 -0.057 0.000 1.174 1541 Y CA 0.265 58.344 58.100 -0.035 0.000 1.295 1541 Y CB 0.082 38.577 38.460 0.058 0.000 1.062 1541 Y HN 0.019 nan 8.280 nan 0.000 0.522 1542 K N -0.910 119.509 120.400 0.032 0.000 2.166 1542 K HA 0.013 4.332 4.320 -0.000 0.000 0.201 1542 K C 1.737 178.322 176.600 -0.025 0.000 1.052 1542 K CA 0.867 57.171 56.287 0.029 0.000 0.969 1542 K CB 0.079 32.614 32.500 0.058 0.000 0.761 1542 K HN 0.118 nan 8.250 nan 0.000 0.459 1543 V N 1.578 121.439 119.914 -0.089 0.000 2.331 1543 V HA -0.053 4.067 4.120 -0.000 0.000 0.242 1543 V C 1.023 177.004 176.094 -0.189 0.000 1.034 1543 V CA 0.757 63.007 62.300 -0.083 0.000 1.027 1543 V CB 0.013 31.868 31.823 0.053 0.000 0.667 1543 V HN 0.138 nan 8.190 nan 0.000 0.457 1544 I N 0.420 120.729 120.570 -0.435 0.000 2.395 1544 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 1544 I C 0.806 176.803 176.117 -0.200 0.000 1.023 1544 I CA 0.313 61.364 61.300 -0.415 0.000 1.350 1544 I CB 1.086 38.600 38.000 -0.810 0.000 1.409 1544 I HN -0.102 nan 8.210 nan 0.000 0.507 1545 V N 5.850 125.714 119.914 -0.083 0.000 3.612 1545 V HA 0.205 4.325 4.120 -0.000 0.000 0.268 1545 V C 0.725 176.837 176.094 0.031 0.000 1.365 1545 V CA 0.390 62.689 62.300 -0.002 0.000 1.044 1545 V CB -0.002 31.817 31.823 -0.006 0.000 0.820 1545 V HN 0.723 nan 8.190 nan 0.000 0.444 1546 N N 1.367 120.077 118.700 0.017 0.000 2.765 1546 N HA 0.275 5.014 4.740 -0.000 0.000 0.277 1546 N C -2.879 172.666 175.510 0.057 0.000 1.750 1546 N CA -1.112 51.964 53.050 0.043 0.000 0.827 1546 N CB 1.774 40.277 38.487 0.028 0.000 1.200 1546 N HN 0.261 nan 8.380 nan 0.000 0.494 1547 P HA 0.069 nan 4.420 nan 0.000 0.268 1547 P C -0.400 176.973 177.300 0.122 0.000 1.204 1547 P CA 0.061 63.248 63.100 0.145 0.000 0.768 1547 P CB 0.699 32.582 31.700 0.305 0.000 0.842 1548 M N 2.479 122.144 119.600 0.108 0.000 2.744 1548 M HA 0.640 5.120 4.480 -0.000 0.000 0.283 1548 M C -1.929 174.426 176.300 0.090 0.000 1.275 1548 M CA -0.358 54.991 55.300 0.081 0.000 0.796 1548 M CB 2.065 34.690 32.600 0.041 0.000 1.739 1548 M HN 0.571 nan 8.290 nan 0.000 0.454 1549 D N 0.180 120.619 120.400 0.066 0.000 3.133 1549 D HA 0.013 4.653 4.640 -0.000 0.000 0.282 1549 D C -0.548 175.780 176.300 0.046 0.000 1.059 1549 D CA -0.473 53.576 54.000 0.081 0.000 0.721 1549 D CB -0.143 40.721 40.800 0.107 0.000 1.558 1549 D HN 0.686 nan 8.370 nan 0.000 0.467 1550 L N 0.405 121.650 121.223 0.036 0.000 2.043 1550 L HA -0.190 4.149 4.340 -0.000 0.000 0.212 1550 L C 2.616 179.478 176.870 -0.014 0.000 1.075 1550 L CA 1.979 56.805 54.840 -0.023 0.000 0.752 1550 L CB -0.442 41.553 42.059 -0.106 0.000 0.891 1550 L HN 0.587 nan 8.230 nan 0.000 0.432 1551 E N -0.454 119.753 120.200 0.012 0.000 2.077 1551 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 1551 E C 2.066 178.672 176.600 0.009 0.000 0.989 1551 E CA 1.718 58.123 56.400 0.008 0.000 0.800 1551 E CB 0.116 29.825 29.700 0.015 0.000 0.746 1551 E HN 0.408 nan 8.360 nan 0.000 0.452 1552 T N 1.454 116.023 114.554 0.025 0.000 2.746 1552 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 1552 T C 1.879 176.614 174.700 0.059 0.000 1.039 1552 T CA 1.223 63.344 62.100 0.035 0.000 1.142 1552 T CB -0.189 68.709 68.868 0.049 0.000 0.866 1552 T HN 0.184 nan 8.240 nan 0.000 0.444 1553 I N 0.968 121.588 120.570 0.084 0.000 2.087 1553 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 1553 I C 2.772 178.989 176.117 0.167 0.000 1.054 1553 I CA 1.721 63.126 61.300 0.176 0.000 1.311 1553 I CB -0.607 37.470 38.000 0.128 0.000 1.024 1553 I HN 0.209 nan 8.210 nan 0.000 0.402 1554 R N 0.695 121.245 120.500 0.083 0.000 2.103 1554 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 1554 R C 2.437 178.733 176.300 -0.007 0.000 1.142 1554 R CA 1.275 57.395 56.100 0.033 0.000 0.960 1554 R CB -0.328 29.971 30.300 -0.002 0.000 0.858 1554 R HN 0.298 nan 8.270 nan 0.000 0.439 1555 K N 0.637 121.032 120.400 -0.009 0.000 2.059 1555 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 1555 K C 1.682 178.243 176.600 -0.066 0.000 1.050 1555 K CA 1.669 57.938 56.287 -0.029 0.000 0.927 1555 K CB -0.328 32.163 32.500 -0.015 0.000 0.714 1555 K HN 0.182 nan 8.250 nan 0.000 0.447 1556 N N 0.830 119.481 118.700 -0.082 0.000 2.120 1556 N HA -0.112 4.627 4.740 -0.000 0.000 0.188 1556 N C 1.948 177.276 175.510 -0.303 0.000 1.024 1556 N CA 1.040 53.955 53.050 -0.225 0.000 0.852 1556 N CB -0.316 37.952 38.487 -0.364 0.000 1.003 1556 N HN 0.255 nan 8.380 nan 0.000 0.424 1557 I N 0.679 121.131 120.570 -0.197 0.000 2.315 1557 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 1557 I C 2.084 177.989 176.117 -0.353 0.000 1.117 1557 I CA 0.930 62.114 61.300 -0.193 0.000 1.404 1557 I CB -0.316 37.661 38.000 -0.039 0.000 1.071 1557 I HN 0.145 nan 8.210 nan 0.000 0.419 1558 S N 0.496 116.045 115.700 -0.251 0.000 2.387 1558 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 1558 S C 1.975 176.436 174.600 -0.232 0.000 1.026 1558 S CA 0.673 58.713 58.200 -0.267 0.000 0.972 1558 S CB -0.370 62.764 63.200 -0.110 0.000 0.814 1558 S HN 0.348 nan 8.310 nan 0.000 0.477 1559 K N 0.283 120.603 120.400 -0.134 0.000 2.442 1559 K HA -0.039 4.280 4.320 -0.000 0.000 0.198 1559 K C -0.514 176.106 176.600 0.034 0.000 1.042 1559 K CA 0.489 56.758 56.287 -0.030 0.000 0.958 1559 K CB -0.196 32.276 32.500 -0.046 0.000 0.766 1559 K HN 0.553 nan 8.250 nan 0.000 0.474 1560 H N -1.022 118.007 119.070 -0.069 0.000 2.819 1560 H HA -0.155 4.401 4.556 -0.000 0.000 0.315 1560 H C 0.997 176.266 175.328 -0.097 0.000 1.242 1560 H CA 0.969 56.984 56.048 -0.056 0.000 1.157 1560 H CB -0.985 28.778 29.762 0.002 0.000 1.451 1560 H HN 0.198 nan 8.280 nan 0.000 0.430 1561 K N 0.161 120.437 120.400 -0.206 0.000 2.062 1561 K HA -0.030 4.289 4.320 -0.000 0.000 0.205 1561 K C 0.044 176.562 176.600 -0.136 0.000 1.051 1561 K CA 0.979 57.104 56.287 -0.270 0.000 0.941 1561 K CB 0.247 32.430 32.500 -0.529 0.000 0.719 1561 K HN 0.445 nan 8.250 nan 0.000 0.440 1562 Y N 1.025 121.420 120.300 0.159 0.000 2.336 1562 Y HA 0.130 4.680 4.550 -0.000 0.000 0.335 1562 Y C 0.816 176.914 175.900 0.330 0.000 1.046 1562 Y CA -0.664 57.569 58.100 0.222 0.000 1.198 1562 Y CB 1.480 40.074 38.460 0.223 0.000 1.182 1562 Y HN 0.048 nan 8.280 nan 0.000 0.502 1563 Q N 1.412 121.482 119.800 0.449 0.000 2.185 1563 Q HA 0.171 4.510 4.340 -0.000 0.000 0.234 1563 Q C -0.023 176.028 176.000 0.086 0.000 0.819 1563 Q CA -0.073 55.909 55.803 0.297 0.000 0.961 1563 Q CB 1.038 29.862 28.738 0.144 0.000 1.140 1563 Q HN 0.734 nan 8.270 nan 0.000 0.492 1564 S N -1.570 114.247 115.700 0.195 0.000 2.776 1564 S HA 0.454 4.924 4.470 -0.000 0.000 0.292 1564 S C 0.117 174.869 174.600 0.254 0.000 1.187 1564 S CA -0.901 57.288 58.200 -0.018 0.000 0.834 1564 S CB 1.631 64.765 63.200 -0.110 0.000 1.199 1564 S HN 0.031 nan 8.310 nan 0.000 0.514 1565 R N 0.365 120.963 120.500 0.162 0.000 2.073 1565 R HA 0.041 4.381 4.340 -0.000 0.000 0.229 1565 R C 1.899 178.317 176.300 0.197 0.000 1.120 1565 R CA 1.223 57.478 56.100 0.258 0.000 0.967 1565 R CB -0.434 29.987 30.300 0.201 0.000 0.862 1565 R HN 0.648 nan 8.270 nan 0.000 0.436 1566 E N 0.798 121.066 120.200 0.114 0.000 2.103 1566 E HA -0.299 4.051 4.350 -0.000 0.000 0.229 1566 E C 1.949 178.617 176.600 0.114 0.000 1.061 1566 E CA 2.259 58.726 56.400 0.111 0.000 0.916 1566 E CB -0.554 29.218 29.700 0.120 0.000 0.806 1566 E HN 0.222 nan 8.360 nan 0.000 0.489 1567 S N 0.975 116.770 115.700 0.158 0.000 2.389 1567 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 1567 S C 1.765 176.409 174.600 0.073 0.000 1.048 1567 S CA 1.822 60.149 58.200 0.211 0.000 1.117 1567 S CB -0.917 62.519 63.200 0.393 0.000 1.020 1567 S HN 0.351 nan 8.310 nan 0.000 0.430 1568 F N 2.472 122.261 119.950 -0.268 0.000 2.025 1568 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 1568 F C 2.096 177.666 175.800 -0.383 0.000 1.132 1568 F CA 1.486 58.974 58.000 -0.853 0.000 1.191 1568 F CB -0.800 37.794 39.000 -0.676 0.000 0.963 1568 F HN 0.081 nan 8.300 nan 0.000 0.481 1569 L N 0.247 121.350 121.223 -0.199 0.000 2.064 1569 L HA -0.337 4.002 4.340 -0.000 0.000 0.216 1569 L C 2.281 179.053 176.870 -0.163 0.000 1.077 1569 L CA 1.780 56.521 54.840 -0.164 0.000 0.766 1569 L CB -0.947 41.138 42.059 0.043 0.000 0.890 1569 L HN 0.229 nan 8.230 nan 0.000 0.435 1570 D N -0.169 120.176 120.400 -0.093 0.000 2.087 1570 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 1570 D C 1.819 178.066 176.300 -0.089 0.000 0.993 1570 D CA 1.472 55.442 54.000 -0.050 0.000 0.828 1570 D CB -0.433 40.373 40.800 0.011 0.000 0.968 1570 D HN 0.305 nan 8.370 nan 0.000 0.448 1571 D N 0.231 120.555 120.400 -0.125 0.000 2.106 1571 D HA -0.127 4.512 4.640 -0.000 0.000 0.191 1571 D C 2.353 178.515 176.300 -0.230 0.000 0.997 1571 D CA 0.695 54.618 54.000 -0.129 0.000 0.834 1571 D CB -0.486 40.278 40.800 -0.060 0.000 0.956 1571 D HN 0.070 nan 8.370 nan 0.000 0.448 1572 V N 1.790 121.445 119.914 -0.432 0.000 2.255 1572 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 1572 V C 2.086 178.048 176.094 -0.221 0.000 1.051 1572 V CA 1.782 63.832 62.300 -0.417 0.000 1.018 1572 V CB -0.648 30.807 31.823 -0.613 0.000 0.641 1572 V HN 0.147 nan 8.190 nan 0.000 0.445 1573 N N 0.393 119.017 118.700 -0.127 0.000 2.091 1573 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 1573 N C 1.766 177.246 175.510 -0.050 0.000 1.021 1573 N CA 1.560 54.586 53.050 -0.039 0.000 0.862 1573 N CB -0.683 37.807 38.487 0.006 0.000 1.018 1573 N HN 0.424 nan 8.380 nan 0.000 0.429 1574 L N 0.793 121.984 121.223 -0.053 0.000 2.089 1574 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 1574 L C 2.197 179.052 176.870 -0.026 0.000 1.079 1574 L CA 0.894 55.718 54.840 -0.026 0.000 0.758 1574 L CB -0.417 41.634 42.059 -0.013 0.000 0.891 1574 L HN 0.157 nan 8.230 nan 0.000 0.433 1575 I N -0.732 119.795 120.570 -0.073 0.000 2.151 1575 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 1575 I C 2.403 178.452 176.117 -0.113 0.000 1.080 1575 I CA 1.348 62.588 61.300 -0.101 0.000 1.339 1575 I CB -0.207 37.668 38.000 -0.209 0.000 1.039 1575 I HN 0.268 nan 8.210 nan 0.000 0.409 1576 L N 0.619 121.772 121.223 -0.117 0.000 2.131 1576 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 1576 L C 2.412 179.281 176.870 -0.002 0.000 1.087 1576 L CA 1.929 56.724 54.840 -0.075 0.000 0.767 1576 L CB -0.848 41.170 42.059 -0.067 0.000 0.917 1576 L HN 0.146 nan 8.230 nan 0.000 0.441 1577 A N -0.133 122.688 122.820 0.002 0.000 1.841 1577 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 1577 A C 2.069 179.676 177.584 0.038 0.000 1.195 1577 A CA 1.643 53.691 52.037 0.020 0.000 0.611 1577 A CB -0.842 18.164 19.000 0.010 0.000 0.835 1577 A HN 0.573 nan 8.150 nan 0.000 0.443 1578 N N 0.170 118.895 118.700 0.042 0.000 2.192 1578 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 1578 N C 1.994 177.578 175.510 0.123 0.000 1.013 1578 N CA 1.627 54.709 53.050 0.052 0.000 0.863 1578 N CB -0.393 38.129 38.487 0.058 0.000 0.990 1578 N HN 0.524 nan 8.380 nan 0.000 0.430 1579 S N 0.166 115.966 115.700 0.166 0.000 2.406 1579 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 1579 S C 2.077 176.792 174.600 0.192 0.000 1.020 1579 S CA 0.495 58.843 58.200 0.248 0.000 0.965 1579 S CB -0.121 63.246 63.200 0.279 0.000 0.798 1579 S HN 0.041 nan 8.310 nan 0.000 0.488 1580 V N 2.499 122.484 119.914 0.119 0.000 2.261 1580 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 1580 V C 2.579 178.720 176.094 0.078 0.000 1.047 1580 V CA 1.958 64.309 62.300 0.085 0.000 1.015 1580 V CB -0.627 31.228 31.823 0.053 0.000 0.642 1580 V HN 0.487 nan 8.190 nan 0.000 0.446 1581 K N -1.086 119.357 120.400 0.072 0.000 2.074 1581 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 1581 K C 2.150 178.803 176.600 0.089 0.000 1.048 1581 K CA 2.402 58.722 56.287 0.056 0.000 0.926 1581 K CB -0.285 32.230 32.500 0.026 0.000 0.713 1581 K HN 0.597 nan 8.250 nan 0.000 0.444 1582 Y N 0.782 121.077 120.300 -0.008 0.000 2.464 1582 Y HA 0.102 4.652 4.550 -0.000 0.000 0.288 1582 Y C 1.694 177.640 175.900 0.077 0.000 1.133 1582 Y CA 0.608 58.708 58.100 0.000 0.000 1.223 1582 Y CB 0.298 38.733 38.460 -0.041 0.000 1.187 1582 Y HN -0.003 nan 8.280 nan 0.000 0.539 1583 N N 0.270 119.075 118.700 0.175 0.000 2.415 1583 N HA 0.207 4.946 4.740 -0.000 0.000 0.176 1583 N C 0.531 176.084 175.510 0.073 0.000 1.042 1583 N CA 1.199 54.334 53.050 0.142 0.000 0.902 1583 N CB 0.404 39.102 38.487 0.352 0.000 0.986 1583 N HN 0.415 nan 8.380 nan 0.000 0.447 1584 G N 1.093 109.933 108.800 0.066 0.000 2.663 1584 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.686 1584 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.686 1584 G C -2.123 172.809 174.900 0.054 0.000 1.246 1584 G CA -0.439 44.684 45.100 0.038 0.000 0.795 1584 G HN -0.065 nan 8.290 nan 0.000 0.627 1585 P HA -0.060 nan 4.420 nan 0.000 0.215 1585 P C 1.007 178.327 177.300 0.033 0.000 1.153 1585 P CA 1.719 64.840 63.100 0.035 0.000 0.853 1585 P CB 0.132 31.845 31.700 0.022 0.000 0.788 1586 E N -0.142 120.072 120.200 0.023 0.000 2.463 1586 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 1586 E C 0.975 177.583 176.600 0.013 0.000 1.041 1586 E CA -0.109 56.300 56.400 0.015 0.000 0.879 1586 E CB 0.137 29.840 29.700 0.006 0.000 0.997 1586 E HN 0.177 nan 8.360 nan 0.000 0.478 1587 S N 0.476 116.194 115.700 0.030 0.000 2.596 1587 S HA -0.015 4.455 4.470 -0.000 0.000 0.260 1587 S C 1.292 175.900 174.600 0.012 0.000 1.336 1587 S CA -0.275 57.940 58.200 0.026 0.000 0.993 1587 S CB 1.406 64.656 63.200 0.084 0.000 0.923 1587 S HN 0.016 nan 8.310 nan 0.000 0.567 1588 Q N 0.842 120.599 119.800 -0.071 0.000 2.049 1588 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 1588 Q C 1.887 177.871 176.000 -0.027 0.000 0.971 1588 Q CA 1.902 57.626 55.803 -0.131 0.000 0.833 1588 Q CB -0.552 27.992 28.738 -0.323 0.000 0.896 1588 Q HN 0.938 nan 8.270 nan 0.000 0.434 1589 Y N 0.318 120.701 120.300 0.137 0.000 2.145 1589 Y HA -0.198 4.352 4.550 -0.001 0.000 0.286 1589 Y C 2.687 178.769 175.900 0.302 0.000 1.145 1589 Y CA 1.306 59.565 58.100 0.266 0.000 1.148 1589 Y CB -0.662 37.948 38.460 0.251 0.000 0.981 1589 Y HN 0.085 nan 8.280 nan 0.000 0.507 1590 T N 0.363 115.124 114.554 0.344 0.000 2.714 1590 T HA -0.264 4.085 4.350 -0.000 0.000 0.268 1590 T C 1.665 176.431 174.700 0.109 0.000 1.036 1590 T CA 1.993 64.207 62.100 0.191 0.000 1.148 1590 T CB -0.260 68.686 68.868 0.129 0.000 0.856 1590 T HN 0.366 nan 8.240 nan 0.000 0.462 1591 K N -0.093 120.369 120.400 0.105 0.000 2.167 1591 K HA 0.026 4.345 4.320 -0.000 0.000 0.203 1591 K C 2.600 179.232 176.600 0.054 0.000 1.052 1591 K CA 1.114 57.434 56.287 0.055 0.000 0.956 1591 K CB -0.126 32.396 32.500 0.037 0.000 0.735 1591 K HN 0.224 nan 8.250 nan 0.000 0.451 1592 T N 1.251 115.878 114.554 0.122 0.000 2.737 1592 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 1592 T C 2.030 176.719 174.700 -0.018 0.000 1.038 1592 T CA 1.302 63.484 62.100 0.137 0.000 1.144 1592 T CB -0.192 68.883 68.868 0.346 0.000 0.866 1592 T HN 0.286 nan 8.240 nan 0.000 0.434 1593 A N 1.482 124.231 122.820 -0.119 0.000 1.940 1593 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 1593 A C 2.346 179.787 177.584 -0.239 0.000 1.176 1593 A CA 1.271 53.038 52.037 -0.450 0.000 0.631 1593 A CB -0.600 18.145 19.000 -0.426 0.000 0.814 1593 A HN 0.345 nan 8.150 nan 0.000 0.446 1594 Q N -0.685 119.053 119.800 -0.102 0.000 2.112 1594 Q HA -0.238 4.101 4.340 -0.000 0.000 0.206 1594 Q C 2.045 177.989 176.000 -0.093 0.000 0.987 1594 Q CA 2.001 57.764 55.803 -0.067 0.000 0.858 1594 Q CB -0.244 28.485 28.738 -0.015 0.000 0.905 1594 Q HN 0.785 nan 8.270 nan 0.000 0.420 1595 E N 0.726 120.875 120.200 -0.084 0.000 2.001 1595 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 1595 E C 1.993 178.516 176.600 -0.130 0.000 0.994 1595 E CA 0.990 57.346 56.400 -0.073 0.000 0.815 1595 E CB -0.543 29.140 29.700 -0.028 0.000 0.770 1595 E HN 0.271 nan 8.360 nan 0.000 0.453 1596 I N -0.011 120.466 120.570 -0.156 0.000 2.132 1596 I HA -0.403 3.767 4.170 -0.000 0.000 0.238 1596 I C 2.457 178.407 176.117 -0.278 0.000 1.012 1596 I CA 1.780 62.963 61.300 -0.196 0.000 1.288 1596 I CB -0.751 37.093 38.000 -0.261 0.000 0.997 1596 I HN 0.065 nan 8.210 nan 0.000 0.402 1597 V N 1.124 120.820 119.914 -0.363 0.000 2.363 1597 V HA -0.345 3.775 4.120 -0.000 0.000 0.254 1597 V C 2.152 177.720 176.094 -0.877 0.000 1.074 1597 V CA 2.363 64.308 62.300 -0.591 0.000 1.069 1597 V CB -0.716 30.834 31.823 -0.453 0.000 0.659 1597 V HN 0.450 nan 8.190 nan 0.000 0.455 1598 N N -0.407 118.028 118.700 -0.441 0.000 2.173 1598 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 1598 N C 1.750 177.166 175.510 -0.156 0.000 1.025 1598 N CA 1.587 54.496 53.050 -0.236 0.000 0.852 1598 N CB -0.499 37.958 38.487 -0.051 0.000 0.998 1598 N HN 0.410 nan 8.380 nan 0.000 0.427 1599 V N 1.074 120.902 119.914 -0.143 0.000 2.282 1599 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 1599 V C 2.723 178.761 176.094 -0.094 0.000 1.057 1599 V CA 1.597 63.841 62.300 -0.092 0.000 1.032 1599 V CB -1.161 30.614 31.823 -0.081 0.000 0.645 1599 V HN 0.405 nan 8.190 nan 0.000 0.447 1600 C N -0.398 118.807 119.300 -0.158 0.000 2.413 1600 C HA -0.242 4.218 4.460 -0.000 0.000 0.277 1600 C C 2.673 177.669 174.990 0.009 0.000 1.228 1600 C CA 1.483 60.438 59.018 -0.105 0.000 1.731 1600 C CB -1.090 26.533 27.740 -0.195 0.000 2.042 1600 C HN 0.650 nan 8.230 nan 0.000 0.468 1601 Y N 0.400 120.699 120.300 -0.000 0.000 2.165 1601 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 1601 Y C 2.841 178.736 175.900 -0.009 0.000 1.155 1601 Y CA 1.729 59.831 58.100 0.003 0.000 1.164 1601 Y CB -0.558 37.897 38.460 -0.009 0.000 0.978 1601 Y HN 0.477 nan 8.280 nan 0.000 0.513 1602 Q N -0.378 119.499 119.800 0.129 0.000 2.096 1602 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 1602 Q C 2.192 178.178 176.000 -0.024 0.000 0.982 1602 Q CA 2.225 58.051 55.803 0.038 0.000 0.850 1602 Q CB -0.279 28.458 28.738 -0.001 0.000 0.901 1602 Q HN 0.392 nan 8.270 nan 0.000 0.422 1603 T N 1.052 115.579 114.554 -0.046 0.000 2.857 1603 T HA -0.012 4.337 4.350 -0.000 0.000 0.266 1603 T C 1.802 176.441 174.700 -0.102 0.000 1.048 1603 T CA 0.563 62.571 62.100 -0.153 0.000 1.139 1603 T CB -0.036 68.753 68.868 -0.131 0.000 0.874 1603 T HN 0.158 nan 8.240 nan 0.000 0.455 1604 L N 0.746 121.999 121.223 0.049 0.000 1.994 1604 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 1604 L C 2.915 179.844 176.870 0.098 0.000 1.071 1604 L CA 1.396 56.310 54.840 0.123 0.000 0.745 1604 L CB -1.418 40.751 42.059 0.182 0.000 0.892 1604 L HN 0.272 nan 8.230 nan 0.000 0.431 1605 T N -0.589 114.006 114.554 0.067 0.000 2.624 1605 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 1605 T C 1.789 176.508 174.700 0.032 0.000 1.041 1605 T CA 1.864 63.992 62.100 0.046 0.000 1.159 1605 T CB -0.209 68.678 68.868 0.032 0.000 0.863 1605 T HN 0.342 nan 8.240 nan 0.000 0.434 1606 E N -0.289 119.884 120.200 -0.045 0.000 2.049 1606 E HA -0.144 4.205 4.350 -0.000 0.000 0.198 1606 E C 1.604 178.256 176.600 0.087 0.000 1.007 1606 E CA 1.432 57.774 56.400 -0.096 0.000 0.809 1606 E CB -0.185 29.296 29.700 -0.365 0.000 0.749 1606 E HN 0.698 nan 8.360 nan 0.000 0.450 1607 Y N -0.183 120.164 120.300 0.079 0.000 2.529 1607 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 1607 Y C 1.758 177.731 175.900 0.121 0.000 1.177 1607 Y CA -0.332 57.839 58.100 0.117 0.000 1.305 1607 Y CB 0.182 38.727 38.460 0.142 0.000 1.047 1607 Y HN 0.206 nan 8.280 nan 0.000 0.522 1608 D N 1.303 121.839 120.400 0.227 0.000 2.127 1608 D HA -0.295 4.344 4.640 -0.000 0.000 0.190 1608 D C 1.987 178.358 176.300 0.117 0.000 1.000 1608 D CA 1.995 56.078 54.000 0.140 0.000 0.839 1608 D CB -0.002 40.853 40.800 0.093 0.000 0.955 1608 D HN 0.402 nan 8.370 nan 0.000 0.446 1609 E N -1.521 118.755 120.200 0.126 0.000 2.070 1609 E HA -0.339 4.011 4.350 -0.000 0.000 0.197 1609 E C 2.073 178.745 176.600 0.119 0.000 1.004 1609 E CA 1.490 57.951 56.400 0.102 0.000 0.805 1609 E CB -0.215 29.545 29.700 0.101 0.000 0.744 1609 E HN 0.483 nan 8.360 nan 0.000 0.451 1610 H N 0.197 119.295 119.070 0.047 0.000 2.326 1610 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 1610 H C 2.052 177.380 175.328 0.000 0.000 1.081 1610 H CA 1.830 57.880 56.048 0.003 0.000 1.334 1610 H CB -0.314 29.415 29.762 -0.055 0.000 1.385 1610 H HN 0.149 nan 8.280 nan 0.000 0.504 1611 L N -0.578 120.606 121.223 -0.065 0.000 2.046 1611 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 1611 L C 2.480 179.230 176.870 -0.200 0.000 1.077 1611 L CA 1.648 56.392 54.840 -0.161 0.000 0.747 1611 L CB -0.699 41.390 42.059 0.050 0.000 0.896 1611 L HN 0.306 nan 8.230 nan 0.000 0.432 1612 T N -1.144 113.352 114.554 -0.097 0.000 2.737 1612 T HA -0.276 4.074 4.350 -0.000 0.000 0.269 1612 T C 1.861 176.486 174.700 -0.125 0.000 1.040 1612 T CA 1.502 63.543 62.100 -0.099 0.000 1.142 1612 T CB -0.153 68.693 68.868 -0.037 0.000 0.861 1612 T HN 0.202 nan 8.240 nan 0.000 0.456 1613 Q N 0.772 120.503 119.800 -0.114 0.000 2.046 1613 Q HA 0.080 4.420 4.340 -0.000 0.000 0.200 1613 Q C 2.150 178.057 176.000 -0.155 0.000 0.975 1613 Q CA 1.377 57.119 55.803 -0.102 0.000 0.836 1613 Q CB -0.700 28.007 28.738 -0.051 0.000 0.896 1613 Q HN 0.506 nan 8.270 nan 0.000 0.428 1614 L N 0.075 121.150 121.223 -0.247 0.000 2.017 1614 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 1614 L C 2.342 179.025 176.870 -0.312 0.000 1.073 1614 L CA 1.669 56.345 54.840 -0.274 0.000 0.745 1614 L CB -0.425 41.424 42.059 -0.351 0.000 0.894 1614 L HN 0.315 nan 8.230 nan 0.000 0.432 1615 E N -0.045 119.916 120.200 -0.399 0.000 2.085 1615 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 1615 E C 2.234 178.694 176.600 -0.234 0.000 0.994 1615 E CA 1.334 57.492 56.400 -0.403 0.000 0.801 1615 E CB 0.020 29.493 29.700 -0.378 0.000 0.743 1615 E HN 0.297 nan 8.360 nan 0.000 0.453 1616 K N 0.410 120.707 120.400 -0.173 0.000 2.057 1616 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 1616 K C 1.664 178.216 176.600 -0.080 0.000 1.049 1616 K CA 1.641 57.866 56.287 -0.104 0.000 0.931 1616 K CB 0.055 32.509 32.500 -0.077 0.000 0.714 1616 K HN 0.025 nan 8.250 nan 0.000 0.440 1617 D N 0.575 120.921 120.400 -0.090 0.000 2.097 1617 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 1617 D C 1.797 178.066 176.300 -0.053 0.000 0.984 1617 D CA 0.833 54.797 54.000 -0.061 0.000 0.826 1617 D CB -0.144 40.620 40.800 -0.059 0.000 0.973 1617 D HN 0.131 nan 8.370 nan 0.000 0.460 1618 I N 0.357 120.879 120.570 -0.081 0.000 2.147 1618 I HA -0.425 3.745 4.170 -0.000 0.000 0.245 1618 I C 2.444 178.544 176.117 -0.029 0.000 1.059 1618 I CA 0.975 62.239 61.300 -0.060 0.000 1.320 1618 I CB -0.256 37.680 38.000 -0.106 0.000 1.021 1618 I HN 0.150 nan 8.210 nan 0.000 0.415 1619 c N 0.181 118.758 118.600 -0.038 0.000 2.455 1619 c HA -0.178 4.392 4.570 -0.000 0.000 0.281 1619 c C 3.032 177.148 174.090 0.044 0.000 1.237 1619 c CA 1.852 58.188 56.329 0.011 0.000 1.726 1619 c CB -1.130 41.378 42.510 -0.004 0.000 2.068 1619 c HN 0.554 nan 8.230 nan 0.000 0.466 1620 T N 1.477 116.043 114.554 0.020 0.000 2.597 1620 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 1620 T C 2.052 176.763 174.700 0.018 0.000 1.053 1620 T CA 2.010 64.124 62.100 0.022 0.000 1.165 1620 T CB -0.849 68.022 68.868 0.004 0.000 0.863 1620 T HN 0.654 nan 8.240 nan 0.000 0.427 1621 A N 1.862 124.686 122.820 0.007 0.000 1.954 1621 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 1621 A C 2.216 179.808 177.584 0.014 0.000 1.199 1621 A CA 2.535 54.574 52.037 0.004 0.000 0.657 1621 A CB -0.733 18.265 19.000 -0.003 0.000 0.823 1621 A HN 0.568 nan 8.150 nan 0.000 0.463 1622 K N -0.703 119.717 120.400 0.034 0.000 1.980 1622 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 1622 K C 2.093 178.720 176.600 0.046 0.000 1.043 1622 K CA 1.360 57.680 56.287 0.055 0.000 0.938 1622 K CB -0.375 32.183 32.500 0.097 0.000 0.724 1622 K HN 0.535 nan 8.250 nan 0.000 0.438 1623 E N -0.101 120.141 120.200 0.069 0.000 2.253 1623 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 1623 E C 1.514 178.085 176.600 -0.050 0.000 1.014 1623 E CA 1.276 57.660 56.400 -0.026 0.000 0.823 1623 E CB -0.061 29.645 29.700 0.009 0.000 0.736 1623 E HN 0.473 nan 8.360 nan 0.000 0.478 1624 A N 0.833 123.642 122.820 -0.018 0.000 1.861 1624 A HA 0.175 4.494 4.320 -0.000 0.000 0.212 1624 A C 2.264 179.834 177.584 -0.024 0.000 1.199 1624 A CA 0.999 53.023 52.037 -0.022 0.000 0.613 1624 A CB -0.468 18.525 19.000 -0.011 0.000 0.846 1624 A HN 0.324 nan 8.150 nan 0.000 0.446 1625 A N -1.134 121.677 122.820 -0.015 0.000 2.277 1625 A HA 0.230 4.550 4.320 -0.000 0.000 0.208 1625 A C 1.813 179.385 177.584 -0.021 0.000 1.202 1625 A CA 1.114 53.143 52.037 -0.014 0.000 0.762 1625 A CB -0.507 18.489 19.000 -0.007 0.000 0.770 1625 A HN 0.506 nan 8.150 nan 0.000 0.487 1626 L N -2.280 118.921 121.223 -0.036 0.000 2.347 1626 L HA 0.208 4.547 4.340 -0.000 0.000 0.196 1626 L C 2.187 179.022 176.870 -0.058 0.000 1.072 1626 L CA 1.216 56.025 54.840 -0.052 0.000 0.817 1626 L CB 0.136 42.140 42.059 -0.092 0.000 1.029 1626 L HN 0.405 nan 8.230 nan 0.000 0.478 1627 E N -0.823 119.339 120.200 -0.064 0.000 2.276 1627 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 1627 E C 0.922 177.499 176.600 -0.038 0.000 0.983 1627 E CA -0.113 56.254 56.400 -0.055 0.000 0.861 1627 E CB 0.366 30.027 29.700 -0.063 0.000 0.817 1627 E HN 0.249 nan 8.360 nan 0.000 0.485 1628 E N 0.000 120.180 120.200 -0.033 0.000 2.725 1628 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1628 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 1628 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 1628 E HN 0.000 nan 8.360 nan 0.000 0.440