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 1njt_1_D DATA FIRST_RESID 1304 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAXXXXXXXX DATA SEQUENCE XVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRCXXXXX XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXASGDP FRSDSYGLLG NSVDALYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 1304 D HA 0.000 nan 4.640 nan 0.000 0.175 1304 D C 0.000 176.283 176.300 -0.029 0.000 2.045 1304 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 1304 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 1305 E N 1.296 121.480 120.200 -0.027 0.000 2.051 1305 E HA -0.144 4.208 4.350 0.002 0.000 0.189 1305 E C 1.790 178.371 176.600 -0.031 0.000 0.979 1305 E CA 0.938 57.322 56.400 -0.025 0.000 0.803 1305 E CB -0.110 29.578 29.700 -0.021 0.000 0.761 1305 E HN 0.052 nan 8.360 nan 0.000 0.451 1306 Q N 1.295 121.075 119.800 -0.034 0.000 2.079 1306 Q HA -0.166 4.176 4.340 0.002 0.000 0.200 1306 Q C 2.194 178.164 176.000 -0.050 0.000 0.974 1306 Q CA 1.958 57.737 55.803 -0.041 0.000 0.840 1306 Q CB -0.306 28.408 28.738 -0.040 0.000 0.898 1306 Q HN 0.570 nan 8.270 nan 0.000 0.430 1307 Q N -0.668 119.102 119.800 -0.051 0.000 2.170 1307 Q HA -0.088 4.253 4.340 0.002 0.000 0.203 1307 Q C 1.814 177.778 176.000 -0.060 0.000 0.976 1307 Q CA 1.571 57.338 55.803 -0.061 0.000 0.858 1307 Q CB 0.125 28.829 28.738 -0.057 0.000 0.907 1307 Q HN 0.266 nan 8.270 nan 0.000 0.433 1308 S N 0.235 115.906 115.700 -0.048 0.000 2.414 1308 S HA -0.143 4.329 4.470 0.002 0.000 0.227 1308 S C 1.691 176.265 174.600 -0.044 0.000 1.022 1308 S CA 1.012 59.186 58.200 -0.043 0.000 0.958 1308 S CB -0.087 63.095 63.200 -0.031 0.000 0.797 1308 S HN 0.448 nan 8.310 nan 0.000 0.493 1309 Q N 0.992 120.765 119.800 -0.045 0.000 2.123 1309 Q HA 0.006 4.348 4.340 0.002 0.000 0.199 1309 Q C 2.110 178.073 176.000 -0.062 0.000 0.966 1309 Q CA 1.177 56.952 55.803 -0.046 0.000 0.845 1309 Q CB -0.271 28.441 28.738 -0.044 0.000 0.907 1309 Q HN 0.542 nan 8.270 nan 0.000 0.439 1310 A N -0.127 122.648 122.820 -0.075 0.000 1.930 1310 A HA -0.080 4.241 4.320 0.002 0.000 0.217 1310 A C 1.925 179.446 177.584 -0.106 0.000 1.175 1310 A CA 1.242 53.220 52.037 -0.097 0.000 0.627 1310 A CB -0.461 18.475 19.000 -0.106 0.000 0.815 1310 A HN 0.321 nan 8.150 nan 0.000 0.443 1311 V N -0.095 119.762 119.914 -0.095 0.000 3.620 1311 V HA 0.387 4.509 4.120 0.002 0.000 0.286 1311 V C 1.201 177.252 176.094 -0.071 0.000 1.288 1311 V CA 0.317 62.558 62.300 -0.098 0.000 1.178 1311 V CB -1.230 30.538 31.823 -0.092 0.000 0.986 1311 V HN 0.613 nan 8.190 nan 0.000 0.431 1312 A N 1.276 124.062 122.820 -0.057 0.000 2.327 1312 A HA 0.551 4.873 4.320 0.002 0.000 0.255 1312 A C -2.145 175.417 177.584 -0.036 0.000 1.099 1312 A CA -0.985 51.032 52.037 -0.034 0.000 0.801 1312 A CB -0.383 18.605 19.000 -0.020 0.000 1.062 1312 A HN 0.399 nan 8.150 nan 0.000 0.496 1313 P HA 0.274 nan 4.420 nan 0.000 0.269 1313 P C -1.013 176.256 177.300 -0.053 0.000 1.217 1313 P CA 0.027 63.088 63.100 -0.065 0.000 0.783 1313 P CB 0.435 32.082 31.700 -0.089 0.000 0.898 1314 V N 2.608 122.465 119.914 -0.095 0.000 2.577 1314 V HA 0.302 4.423 4.120 0.002 0.000 0.303 1314 V C -0.689 175.375 176.094 -0.050 0.000 1.042 1314 V CA -0.552 61.753 62.300 0.009 0.000 0.872 1314 V CB 1.108 32.964 31.823 0.055 0.000 0.998 1314 V HN 0.384 nan 8.190 nan 0.000 0.423 1315 Y N 2.851 123.190 120.300 0.066 0.000 2.335 1315 Y HA 0.691 5.243 4.550 0.002 0.000 0.323 1315 Y C 0.247 176.189 175.900 0.069 0.000 1.224 1315 Y CA -0.399 57.712 58.100 0.018 0.000 1.241 1315 Y CB 1.906 40.328 38.460 -0.063 0.000 1.235 1315 Y HN 0.439 nan 8.280 nan 0.000 0.492 1316 V N 1.975 121.942 119.914 0.089 0.000 2.760 1316 V HA 0.947 5.069 4.120 0.002 0.000 0.309 1316 V C -0.621 175.389 176.094 -0.140 0.000 1.077 1316 V CA -0.191 62.034 62.300 -0.125 0.000 0.910 1316 V CB 1.664 33.293 31.823 -0.322 0.000 1.008 1316 V HN 0.869 nan 8.190 nan 0.000 0.424 1317 G N 2.867 111.578 108.800 -0.147 0.000 2.642 1317 G HA2 0.931 4.892 3.960 0.002 0.000 0.293 1317 G HA3 0.931 4.892 3.960 0.002 0.000 0.293 1317 G C -0.354 174.292 174.900 -0.424 0.000 1.341 1317 G CA -0.315 44.607 45.100 -0.296 0.000 0.916 1317 G HN 1.758 nan 8.290 nan 0.000 0.474 1318 G N -1.393 106.635 108.800 -1.286 0.000 2.339 1318 G HA2 0.454 4.415 3.960 0.002 0.000 0.302 1318 G HA3 0.454 4.415 3.960 0.002 0.000 0.302 1318 G C -1.475 172.731 174.900 -1.157 0.000 1.425 1318 G CA -1.008 43.572 45.100 -0.865 0.000 0.899 1318 G HN 0.565 nan 8.290 nan 0.000 0.619 1319 F N 0.559 120.263 119.950 -0.410 0.000 2.412 1319 F HA 0.447 4.976 4.527 0.002 0.000 0.348 1319 F C 1.801 177.483 175.800 -0.198 0.000 1.102 1319 F CA -0.538 57.309 58.000 -0.256 0.000 1.196 1319 F CB 1.346 40.317 39.000 -0.049 0.000 1.144 1319 F HN 0.264 nan 8.300 nan 0.000 0.541 1320 L N 2.385 123.573 121.223 -0.058 0.000 2.375 1320 L HA 0.315 4.656 4.340 0.002 0.000 0.215 1320 L C 0.666 177.572 176.870 0.059 0.000 1.108 1320 L CA 0.299 55.124 54.840 -0.025 0.000 0.830 1320 L CB -0.183 41.833 42.059 -0.072 0.000 0.959 1320 L HN 0.701 nan 8.230 nan 0.000 0.457 1321 A N -0.445 122.422 122.820 0.079 0.000 2.594 1321 A HA 0.692 5.014 4.320 0.002 0.000 0.296 1321 A C -1.247 176.314 177.584 -0.038 0.000 1.061 1321 A CA -0.674 51.401 52.037 0.063 0.000 0.689 1321 A CB 1.408 20.474 19.000 0.109 0.000 1.280 1321 A HN -0.098 nan 8.150 nan 0.000 0.406 1322 R N 1.723 122.191 120.500 -0.054 0.000 2.310 1322 R HA 0.377 4.719 4.340 0.002 0.000 0.324 1322 R C -0.188 176.087 176.300 -0.041 0.000 0.955 1322 R CA -0.660 55.341 56.100 -0.166 0.000 0.830 1322 R CB 0.283 30.500 30.300 -0.139 0.000 1.154 1322 R HN 0.794 nan 8.270 nan 0.000 0.458 1323 Y N 0.599 120.924 120.300 0.042 0.000 2.315 1323 Y HA -0.207 4.345 4.550 0.002 0.000 0.288 1323 Y C 1.645 177.555 175.900 0.017 0.000 1.154 1323 Y CA 1.262 59.382 58.100 0.032 0.000 1.229 1323 Y CB -0.204 38.278 38.460 0.036 0.000 0.980 1323 Y HN 0.512 nan 8.280 nan 0.000 0.540 1324 D N -0.982 119.498 120.400 0.132 0.000 2.336 1324 D HA -0.022 4.619 4.640 0.002 0.000 0.228 1324 D C -0.161 176.179 176.300 0.066 0.000 1.120 1324 D CA 0.151 54.200 54.000 0.082 0.000 0.839 1324 D CB -0.151 40.675 40.800 0.044 0.000 0.932 1324 D HN 0.105 nan 8.370 nan 0.000 0.509 1325 Q N 0.247 120.093 119.800 0.076 0.000 2.333 1325 Q HA 0.350 4.691 4.340 0.002 0.000 0.265 1325 Q C -0.771 175.272 176.000 0.071 0.000 0.989 1325 Q CA -0.426 55.423 55.803 0.077 0.000 0.842 1325 Q CB 2.128 30.916 28.738 0.084 0.000 1.262 1325 Q HN -0.020 nan 8.270 nan 0.000 0.451 1326 S N 4.827 120.560 115.700 0.056 0.000 2.416 1326 S HA 0.314 4.785 4.470 0.002 0.000 0.287 1326 S C -1.818 172.803 174.600 0.035 0.000 1.139 1326 S CA -0.868 57.358 58.200 0.043 0.000 1.058 1326 S CB 0.246 63.465 63.200 0.032 0.000 0.967 1326 S HN 0.391 nan 8.310 nan 0.000 0.495 1327 P HA 0.086 nan 4.420 nan 0.000 0.268 1327 P C 0.057 177.369 177.300 0.019 0.000 1.208 1327 P CA -0.260 62.861 63.100 0.034 0.000 0.777 1327 P CB 0.646 32.373 31.700 0.045 0.000 0.875 1328 D N 0.222 120.629 120.400 0.011 0.000 2.349 1328 D HA -0.034 4.607 4.640 0.002 0.000 0.224 1328 D C -0.263 176.043 176.300 0.011 0.000 1.029 1328 D CA 0.444 54.446 54.000 0.003 0.000 0.879 1328 D CB 0.304 41.099 40.800 -0.008 0.000 0.906 1328 D HN 0.546 nan 8.370 nan 0.000 0.528 1329 E N -0.460 119.751 120.200 0.019 0.000 2.278 1329 E HA 0.495 4.846 4.350 0.002 0.000 0.272 1329 E C -0.080 176.536 176.600 0.027 0.000 0.890 1329 E CA -0.693 55.720 56.400 0.021 0.000 0.770 1329 E CB 2.155 31.869 29.700 0.023 0.000 1.212 1329 E HN -0.057 nan 8.360 nan 0.000 0.415 1330 A N 3.262 126.097 122.820 0.024 0.000 1.917 1330 A HA -0.280 4.041 4.320 0.002 0.000 0.219 1330 A C 1.866 179.470 177.584 0.035 0.000 1.182 1330 A CA 2.086 54.139 52.037 0.026 0.000 0.633 1330 A CB -0.695 18.318 19.000 0.021 0.000 0.819 1330 A HN 0.811 nan 8.150 nan 0.000 0.448 1331 E N 0.068 120.289 120.200 0.035 0.000 2.331 1331 E HA -0.152 4.200 4.350 0.002 0.000 0.199 1331 E C 1.415 178.049 176.600 0.057 0.000 1.008 1331 E CA 1.191 57.617 56.400 0.043 0.000 0.843 1331 E CB -0.460 29.261 29.700 0.035 0.000 0.761 1331 E HN 0.650 nan 8.360 nan 0.000 0.507 1332 L N 0.738 121.994 121.223 0.055 0.000 2.592 1332 L HA 0.107 4.448 4.340 0.002 0.000 0.227 1332 L C 0.538 177.454 176.870 0.077 0.000 1.127 1332 L CA -0.478 54.404 54.840 0.069 0.000 0.884 1332 L CB -0.009 42.087 42.059 0.062 0.000 1.065 1332 L HN 0.165 nan 8.230 nan 0.000 0.457 1333 L N 1.592 122.852 121.223 0.061 0.000 2.540 1333 L HA -0.006 4.336 4.340 0.002 0.000 0.276 1333 L C -0.151 176.751 176.870 0.054 0.000 1.212 1333 L CA 0.794 55.666 54.840 0.053 0.000 0.893 1333 L CB 0.743 42.820 42.059 0.030 0.000 1.138 1333 L HN 0.032 nan 8.230 nan 0.000 0.491 1334 L N 6.746 128.006 121.223 0.062 0.000 2.422 1334 L HA 0.459 4.800 4.340 0.002 0.000 0.263 1334 L C -2.377 174.530 176.870 0.061 0.000 1.372 1334 L CA -0.953 53.914 54.840 0.045 0.000 0.857 1334 L CB 1.145 43.288 42.059 0.140 0.000 1.024 1334 L HN 0.383 nan 8.230 nan 0.000 0.507 1335 P HA 0.308 nan 4.420 nan 0.000 0.272 1335 P C 0.522 177.637 177.300 -0.308 0.000 1.240 1335 P CA -0.397 62.614 63.100 -0.148 0.000 0.791 1335 P CB 0.831 32.440 31.700 -0.152 0.000 0.978 1336 R N 2.116 122.216 120.500 -0.667 0.000 2.094 1336 R HA -0.216 4.125 4.340 0.002 0.000 0.239 1336 R C 1.614 177.728 176.300 -0.310 0.000 1.137 1336 R CA 2.543 58.179 56.100 -0.773 0.000 0.943 1336 R CB -1.023 28.736 30.300 -0.902 0.000 0.850 1336 R HN 0.599 nan 8.270 nan 0.000 0.433 1337 D N -0.165 120.084 120.400 -0.251 0.000 2.106 1337 D HA -0.176 4.466 4.640 0.002 0.000 0.191 1337 D C 1.892 178.093 176.300 -0.164 0.000 0.997 1337 D CA 1.856 55.758 54.000 -0.164 0.000 0.834 1337 D CB -0.846 39.862 40.800 -0.153 0.000 0.956 1337 D HN 0.253 nan 8.370 nan 0.000 0.448 1338 V N 0.917 120.665 119.914 -0.276 0.000 2.255 1338 V HA -0.246 3.875 4.120 0.002 0.000 0.247 1338 V C 3.008 178.775 176.094 -0.544 0.000 1.051 1338 V CA 1.667 63.657 62.300 -0.518 0.000 1.018 1338 V CB -0.696 30.681 31.823 -0.743 0.000 0.641 1338 V HN 0.126 nan 8.190 nan 0.000 0.445 1339 V N 0.177 119.927 119.914 -0.274 0.000 2.252 1339 V HA -0.331 3.791 4.120 0.002 0.000 0.249 1339 V C 2.468 178.691 176.094 0.215 0.000 1.056 1339 V CA 2.432 64.792 62.300 0.099 0.000 1.022 1339 V CB -0.825 31.151 31.823 0.255 0.000 0.641 1339 V HN 0.629 nan 8.190 nan 0.000 0.445 1340 E N -0.799 119.475 120.200 0.124 0.000 2.110 1340 E HA -0.266 4.085 4.350 0.002 0.000 0.193 1340 E C 2.170 178.910 176.600 0.233 0.000 0.988 1340 E CA 1.458 57.962 56.400 0.173 0.000 0.804 1340 E CB -0.269 29.493 29.700 0.102 0.000 0.745 1340 E HN 0.766 nan 8.360 nan 0.000 0.458 1341 H N 0.163 119.269 119.070 0.059 0.000 2.299 1341 H HA -0.164 4.393 4.556 0.002 0.000 0.302 1341 H C 1.568 177.062 175.328 0.277 0.000 1.078 1341 H CA 1.694 57.804 56.048 0.102 0.000 1.323 1341 H CB -0.334 29.430 29.762 0.002 0.000 1.381 1341 H HN 0.164 nan 8.280 nan 0.000 0.498 1342 W N 0.852 122.090 121.300 -0.103 0.000 2.338 1342 W HA -0.137 4.524 4.660 0.002 0.000 0.304 1342 W C 2.601 179.129 176.519 0.015 0.000 1.212 1342 W CA 0.915 58.120 57.345 -0.233 0.000 1.264 1342 W CB -1.189 28.025 29.460 -0.410 0.000 1.142 1342 W HN 0.271 nan 8.180 nan 0.000 0.512 1343 L N -1.215 120.292 121.223 0.474 0.000 2.046 1343 L HA -0.270 4.071 4.340 0.002 0.000 0.208 1343 L C 2.739 179.757 176.870 0.247 0.000 1.077 1343 L CA 1.709 56.799 54.840 0.416 0.000 0.747 1343 L CB -1.123 41.135 42.059 0.332 0.000 0.896 1343 L HN 0.069 nan 8.230 nan 0.000 0.432 1344 H N 0.347 119.508 119.070 0.151 0.000 2.387 1344 H HA -0.027 4.530 4.556 0.002 0.000 0.299 1344 H C 1.284 176.651 175.328 0.065 0.000 1.090 1344 H CA 0.994 57.105 56.048 0.105 0.000 1.332 1344 H CB 0.116 29.951 29.762 0.123 0.000 1.386 1344 H HN 0.340 nan 8.280 nan 0.000 0.516 1356 A N 2.181 125.028 122.820 0.045 0.000 2.565 1356 A HA 0.516 4.838 4.320 0.002 0.000 0.237 1356 A C 0.054 177.695 177.584 0.096 0.000 1.053 1356 A CA 0.268 52.357 52.037 0.086 0.000 0.755 1356 A CB -0.258 18.811 19.000 0.115 0.000 0.980 1356 A HN 0.668 nan 8.150 nan 0.000 0.506 1357 L N 5.043 126.328 121.223 0.103 0.000 2.490 1357 L HA 0.232 4.573 4.340 0.002 0.000 0.274 1357 L C -1.525 175.412 176.870 0.111 0.000 1.201 1357 L CA -0.542 54.360 54.840 0.104 0.000 0.869 1357 L CB 0.034 42.149 42.059 0.094 0.000 1.123 1357 L HN 0.539 nan 8.230 nan 0.000 0.484 1358 P HA 0.155 nan 4.420 nan 0.000 0.277 1358 P C -1.087 176.240 177.300 0.045 0.000 1.240 1358 P CA -0.568 62.573 63.100 0.069 0.000 0.798 1358 P CB 1.447 33.160 31.700 0.021 0.000 0.979 1359 L N 3.378 124.598 121.223 -0.005 0.000 2.305 1359 L HA 0.447 4.788 4.340 0.002 0.000 0.284 1359 L C -0.273 176.525 176.870 -0.121 0.000 1.013 1359 L CA -0.193 54.613 54.840 -0.057 0.000 0.819 1359 L CB 0.443 42.450 42.059 -0.087 0.000 1.227 1359 L HN 0.472 nan 8.230 nan 0.000 0.417 1360 N N 4.450 123.056 118.700 -0.158 0.000 2.629 1360 N HA 0.538 5.279 4.740 0.002 0.000 0.279 1360 N C -1.295 174.051 175.510 -0.272 0.000 1.344 1360 N CA -0.810 52.104 53.050 -0.226 0.000 0.789 1360 N CB 1.017 39.348 38.487 -0.261 0.000 1.508 1360 N HN 0.236 nan 8.380 nan 0.000 0.516 1361 I N 1.331 121.731 120.570 -0.284 0.000 2.325 1361 I HA 0.235 4.407 4.170 0.002 0.000 0.291 1361 I C 0.552 176.576 176.117 -0.154 0.000 1.019 1361 I CA -0.034 61.086 61.300 -0.300 0.000 1.302 1361 I CB -0.262 37.563 38.000 -0.292 0.000 1.401 1361 I HN 0.786 nan 8.210 nan 0.000 0.485 1362 N N 6.286 124.908 118.700 -0.130 0.000 2.707 1362 N HA -0.277 4.464 4.740 0.002 0.000 0.253 1362 N C 0.602 176.136 175.510 0.041 0.000 0.998 1362 N CA 0.923 53.956 53.050 -0.028 0.000 0.751 1362 N CB -0.930 37.620 38.487 0.105 0.000 0.920 1362 N HN 0.745 nan 8.380 nan 0.000 0.539 1363 H N -3.043 116.068 119.070 0.068 0.000 3.179 1363 H HA -0.215 4.343 4.556 0.002 0.000 0.250 1363 H C -0.232 175.077 175.328 -0.033 0.000 1.142 1363 H CA 1.346 57.452 56.048 0.097 0.000 1.165 1363 H CB -1.376 28.499 29.762 0.189 0.000 1.253 1363 H HN 0.539 nan 8.280 nan 0.000 0.325 1364 D N 2.159 122.556 120.400 -0.003 0.000 2.352 1364 D HA 0.016 4.657 4.640 0.002 0.000 0.245 1364 D C 1.154 177.379 176.300 -0.126 0.000 1.224 1364 D CA -0.050 53.925 54.000 -0.042 0.000 0.879 1364 D CB 0.486 41.263 40.800 -0.039 0.000 1.057 1364 D HN 0.365 nan 8.370 nan 0.000 0.491 1365 D N 1.593 121.919 120.400 -0.124 0.000 2.384 1365 D HA -0.167 4.474 4.640 0.002 0.000 0.222 1365 D C 1.229 177.443 176.300 -0.144 0.000 0.976 1365 D CA 0.583 54.491 54.000 -0.154 0.000 0.915 1365 D CB -0.225 40.507 40.800 -0.113 0.000 0.896 1365 D HN 0.426 nan 8.370 nan 0.000 0.523 1366 T N -3.227 111.235 114.554 -0.153 0.000 3.086 1366 T HA 0.439 4.790 4.350 0.002 0.000 0.250 1366 T C 1.133 175.625 174.700 -0.346 0.000 1.074 1366 T CA -0.014 61.964 62.100 -0.204 0.000 0.988 1366 T CB 0.303 69.065 68.868 -0.177 0.000 0.988 1366 T HN 0.173 nan 8.240 nan 0.000 0.530 1367 A N 1.212 123.866 122.820 -0.277 0.000 2.985 1367 A HA 0.664 4.985 4.320 0.002 0.000 0.303 1367 A C 0.074 177.604 177.584 -0.090 0.000 1.048 1367 A CA -0.510 51.358 52.037 -0.282 0.000 1.016 1367 A CB 0.050 18.966 19.000 -0.141 0.000 1.118 1367 A HN 0.352 nan 8.150 nan 0.000 0.529 1368 V N 1.239 121.113 119.914 -0.066 0.000 2.508 1368 V HA 0.153 4.274 4.120 0.002 0.000 0.281 1368 V C 1.369 177.499 176.094 0.059 0.000 1.041 1368 V CA 0.658 62.933 62.300 -0.042 0.000 1.016 1368 V CB 1.257 33.054 31.823 -0.044 0.000 0.984 1368 V HN 0.688 nan 8.190 nan 0.000 0.478 1369 V N 1.698 121.546 119.914 -0.109 0.000 3.477 1369 V HA 0.814 4.936 4.120 0.002 0.000 0.297 1369 V C 0.613 176.665 176.094 -0.070 0.000 1.433 1369 V CA 0.893 63.080 62.300 -0.190 0.000 1.052 1369 V CB -0.001 31.424 31.823 -0.664 0.000 0.895 1369 V HN 1.022 nan 8.190 nan 0.000 0.438 1370 G N 0.284 109.065 108.800 -0.030 0.000 2.435 1370 G HA2 0.485 4.447 3.960 0.002 0.000 0.228 1370 G HA3 0.485 4.447 3.960 0.002 0.000 0.228 1370 G C -1.277 173.684 174.900 0.101 0.000 1.198 1370 G CA -0.002 45.124 45.100 0.043 0.000 0.948 1370 G HN 1.003 nan 8.290 nan 0.000 0.487 1371 H N -1.643 117.399 119.070 -0.046 0.000 2.990 1371 H HA 0.706 5.263 4.556 0.002 0.000 0.343 1371 H C -1.481 173.835 175.328 -0.020 0.000 1.270 1371 H CA -0.834 55.201 56.048 -0.023 0.000 1.118 1371 H CB 1.173 30.931 29.762 -0.005 0.000 1.861 1371 H HN 0.543 nan 8.280 nan 0.000 0.544 1372 V N 1.398 121.288 119.914 -0.039 0.000 2.432 1372 V HA 0.334 4.455 4.120 0.002 0.000 0.271 1372 V C 1.253 177.354 176.094 0.011 0.000 1.046 1372 V CA 0.410 62.662 62.300 -0.080 0.000 0.945 1372 V CB 0.577 32.383 31.823 -0.028 0.000 0.992 1372 V HN 0.996 nan 8.190 nan 0.000 0.471 1373 A N 4.235 127.041 122.820 -0.024 0.000 2.095 1373 A HA 0.751 5.072 4.320 0.002 0.000 0.212 1373 A C 0.921 178.622 177.584 0.196 0.000 1.162 1373 A CA 0.800 52.935 52.037 0.163 0.000 0.753 1373 A CB 0.200 19.333 19.000 0.220 0.000 0.840 1373 A HN 1.241 nan 8.150 nan 0.000 0.468 1374 A N -0.575 122.322 122.820 0.128 0.000 2.577 1374 A HA 0.669 4.990 4.320 0.002 0.000 0.297 1374 A C -1.039 176.567 177.584 0.037 0.000 1.060 1374 A CA -0.426 51.684 52.037 0.121 0.000 0.697 1374 A CB 0.791 19.933 19.000 0.236 0.000 1.281 1374 A HN 0.104 nan 8.150 nan 0.000 0.402 1375 M N 1.299 120.903 119.600 0.007 0.000 2.393 1375 M HA 0.619 5.100 4.480 0.002 0.000 0.299 1375 M C -0.904 175.392 176.300 -0.007 0.000 1.103 1375 M CA -0.413 54.853 55.300 -0.057 0.000 0.910 1375 M CB 2.139 34.645 32.600 -0.157 0.000 1.659 1375 M HN 0.879 nan 8.290 nan 0.000 0.445 1376 Q N 1.025 120.830 119.800 0.008 0.000 2.295 1376 Q HA 0.396 4.737 4.340 0.002 0.000 0.268 1376 Q C -1.472 174.565 176.000 0.061 0.000 1.010 1376 Q CA -0.175 55.650 55.803 0.036 0.000 0.856 1376 Q CB 2.500 31.252 28.738 0.024 0.000 1.349 1376 Q HN 0.733 nan 8.270 nan 0.000 0.412 1377 S N 2.656 118.421 115.700 0.109 0.000 2.489 1377 S HA 0.723 5.195 4.470 0.002 0.000 0.277 1377 S C -0.333 174.371 174.600 0.173 0.000 1.230 1377 S CA -0.140 58.175 58.200 0.193 0.000 1.053 1377 S CB 0.059 63.407 63.200 0.247 0.000 0.955 1377 S HN 0.593 nan 8.310 nan 0.000 0.488 1378 V N 3.767 123.802 119.914 0.201 0.000 3.164 1378 V HA 0.683 4.804 4.120 0.002 0.000 0.313 1378 V C 1.355 177.594 176.094 0.242 0.000 1.188 1378 V CA -0.823 61.576 62.300 0.166 0.000 1.058 1378 V CB 1.138 33.016 31.823 0.093 0.000 1.110 1378 V HN 0.883 nan 8.190 nan 0.000 0.453 1379 R N 0.263 120.867 120.500 0.174 0.000 2.140 1379 R HA -0.193 4.149 4.340 0.002 0.000 0.250 1379 R C 1.175 177.605 176.300 0.217 0.000 1.150 1379 R CA 2.904 59.108 56.100 0.174 0.000 0.966 1379 R CB -0.906 29.456 30.300 0.103 0.000 0.869 1379 R HN 0.821 nan 8.270 nan 0.000 0.445 1380 D N -0.841 119.651 120.400 0.155 0.000 2.367 1380 D HA 0.254 4.895 4.640 0.002 0.000 0.207 1380 D C 0.586 176.748 176.300 -0.229 0.000 1.034 1380 D CA 1.183 55.196 54.000 0.021 0.000 0.861 1380 D CB 1.089 41.831 40.800 -0.097 0.000 0.943 1380 D HN 0.495 nan 8.370 nan 0.000 0.515 1381 G N 0.207 108.808 108.800 -0.332 0.000 2.333 1381 G HA2 0.223 4.184 3.960 0.002 0.000 0.288 1381 G HA3 0.223 4.184 3.960 0.002 0.000 0.288 1381 G C -2.086 172.608 174.900 -0.343 0.000 1.286 1381 G CA -0.923 43.528 45.100 -1.082 0.000 0.865 1381 G HN 0.058 nan 8.290 nan 0.000 0.506 1382 L N 0.895 122.001 121.223 -0.194 0.000 2.260 1382 L HA 0.828 5.169 4.340 0.002 0.000 0.289 1382 L C -0.911 175.918 176.870 -0.068 0.000 1.057 1382 L CA -0.983 53.864 54.840 0.010 0.000 0.811 1382 L CB 0.408 42.507 42.059 0.066 0.000 1.184 1382 L HN 0.504 nan 8.230 nan 0.000 0.429 1383 F N 6.112 125.856 119.950 -0.344 0.000 2.450 1383 F HA 0.673 5.201 4.527 0.002 0.000 0.332 1383 F C -0.078 175.477 175.800 -0.410 0.000 1.093 1383 F CA -0.559 57.057 58.000 -0.639 0.000 1.003 1383 F CB 1.190 39.596 39.000 -0.989 0.000 1.151 1383 F HN 0.797 nan 8.300 nan 0.000 0.474 1384 C N 7.316 126.051 119.300 -0.943 0.000 2.994 1384 C HA 0.822 5.284 4.460 0.002 0.000 0.304 1384 C C -2.061 172.594 174.990 -0.558 0.000 1.273 1384 C CA -0.976 57.747 59.018 -0.493 0.000 1.537 1384 C CB 1.432 28.954 27.740 -0.363 0.000 2.001 1384 C HN 0.969 nan 8.230 nan 0.000 0.471 1385 L N 3.111 124.223 121.223 -0.185 0.000 2.406 1385 L HA 0.773 5.114 4.340 0.002 0.000 0.272 1385 L C 0.020 176.842 176.870 -0.080 0.000 0.980 1385 L CA 0.452 55.239 54.840 -0.089 0.000 0.831 1385 L CB 1.158 43.273 42.059 0.094 0.000 1.253 1385 L HN 1.249 nan 8.230 nan 0.000 0.406 1386 G N 2.848 111.574 108.800 -0.123 0.000 2.644 1386 G HA2 0.591 4.552 3.960 0.002 0.000 0.307 1386 G HA3 0.591 4.552 3.960 0.002 0.000 0.307 1386 G C -1.583 173.169 174.900 -0.248 0.000 1.250 1386 G CA -0.451 44.533 45.100 -0.192 0.000 0.996 1386 G HN 0.660 nan 8.290 nan 0.000 0.489 1387 C N 0.706 119.741 119.300 -0.441 0.000 2.432 1387 C HA 0.561 5.022 4.460 0.002 0.000 0.334 1387 C C -0.339 174.455 174.990 -0.326 0.000 1.155 1387 C CA -0.516 58.171 59.018 -0.552 0.000 1.335 1387 C CB 0.168 27.451 27.740 -0.762 0.000 1.964 1387 C HN 0.530 nan 8.230 nan 0.000 0.444 1388 V N 6.862 126.660 119.914 -0.193 0.000 2.405 1388 V HA 0.284 4.405 4.120 0.002 0.000 0.264 1388 V C 1.430 177.491 176.094 -0.054 0.000 1.048 1388 V CA 0.931 63.202 62.300 -0.049 0.000 0.966 1388 V CB 0.837 32.713 31.823 0.089 0.000 1.015 1388 V HN 1.015 nan 8.190 nan 0.000 0.477 1389 T N -0.173 114.373 114.554 -0.013 0.000 2.975 1389 T HA 0.083 4.434 4.350 0.002 0.000 0.257 1389 T C 1.012 175.724 174.700 0.020 0.000 1.003 1389 T CA 0.413 62.514 62.100 0.001 0.000 0.932 1389 T CB 0.301 69.192 68.868 0.039 0.000 1.087 1389 T HN 0.509 nan 8.240 nan 0.000 0.512 1390 S N 3.238 118.961 115.700 0.038 0.000 2.555 1390 S HA 0.184 4.655 4.470 0.002 0.000 0.293 1390 S C -1.490 173.114 174.600 0.006 0.000 1.248 1390 S CA -1.022 57.200 58.200 0.037 0.000 1.096 1390 S CB 0.760 63.979 63.200 0.031 0.000 0.881 1390 S HN 0.122 nan 8.310 nan 0.000 0.498 1391 P HA -0.059 nan 4.420 nan 0.000 0.216 1391 P C 1.339 178.607 177.300 -0.055 0.000 1.153 1391 P CA 1.105 64.188 63.100 -0.029 0.000 0.848 1391 P CB 0.136 31.830 31.700 -0.010 0.000 0.787 1392 R N -1.720 118.770 120.500 -0.017 0.000 2.073 1392 R HA -0.143 4.198 4.340 0.002 0.000 0.234 1392 R C 2.259 178.460 176.300 -0.165 0.000 1.134 1392 R CA 1.377 57.470 56.100 -0.012 0.000 0.952 1392 R CB -1.155 29.240 30.300 0.158 0.000 0.850 1392 R HN 0.200 nan 8.270 nan 0.000 0.433 1393 F N 1.617 121.222 119.950 -0.576 0.000 2.146 1393 F HA -0.101 4.427 4.527 0.002 0.000 0.298 1393 F C 1.846 177.401 175.800 -0.409 0.000 1.096 1393 F CA 1.315 58.812 58.000 -0.838 0.000 1.275 1393 F CB -0.286 38.071 39.000 -1.071 0.000 1.008 1393 F HN -0.112 nan 8.300 nan 0.000 0.480 1394 L N -0.007 120.980 121.223 -0.392 0.000 2.083 1394 L HA -0.184 4.157 4.340 0.002 0.000 0.209 1394 L C 2.439 179.094 176.870 -0.359 0.000 1.083 1394 L CA 1.708 56.301 54.840 -0.411 0.000 0.752 1394 L CB -0.785 41.151 42.059 -0.204 0.000 0.899 1394 L HN 0.160 nan 8.230 nan 0.000 0.433 1395 E N 1.001 121.045 120.200 -0.260 0.000 2.072 1395 E HA -0.188 4.163 4.350 0.002 0.000 0.191 1395 E C 2.066 178.513 176.600 -0.256 0.000 0.985 1395 E CA 1.346 57.620 56.400 -0.209 0.000 0.801 1395 E CB -0.172 29.448 29.700 -0.133 0.000 0.750 1395 E HN 0.412 nan 8.360 nan 0.000 0.452 1396 I N -0.325 120.070 120.570 -0.292 0.000 2.226 1396 I HA -0.248 3.923 4.170 0.002 0.000 0.245 1396 I C 2.174 178.034 176.117 -0.428 0.000 1.100 1396 I CA 0.861 61.986 61.300 -0.292 0.000 1.374 1396 I CB -0.242 37.629 38.000 -0.215 0.000 1.057 1396 I HN 0.043 nan 8.210 nan 0.000 0.413 1397 V N 0.791 120.353 119.914 -0.586 0.000 2.343 1397 V HA -0.293 3.828 4.120 0.002 0.000 0.247 1397 V C 2.614 178.368 176.094 -0.566 0.000 1.051 1397 V CA 1.894 63.778 62.300 -0.695 0.000 1.036 1397 V CB -0.874 30.532 31.823 -0.695 0.000 0.654 1397 V HN 0.419 nan 8.190 nan 0.000 0.451 1398 R N 0.062 120.322 120.500 -0.401 0.000 2.094 1398 R HA -0.189 4.153 4.340 0.002 0.000 0.239 1398 R C 2.626 178.757 176.300 -0.282 0.000 1.137 1398 R CA 1.808 57.734 56.100 -0.290 0.000 0.943 1398 R CB -0.235 29.934 30.300 -0.220 0.000 0.850 1398 R HN 0.393 nan 8.270 nan 0.000 0.433 1399 R N -0.233 120.102 120.500 -0.276 0.000 2.091 1399 R HA -0.124 4.217 4.340 0.002 0.000 0.238 1399 R C 2.262 178.396 176.300 -0.277 0.000 1.136 1399 R CA 1.459 57.419 56.100 -0.234 0.000 0.959 1399 R CB -0.429 29.750 30.300 -0.201 0.000 0.856 1399 R HN 0.325 nan 8.270 nan 0.000 0.437 1400 A N 1.237 123.806 122.820 -0.419 0.000 1.898 1400 A HA -0.167 4.154 4.320 0.002 0.000 0.216 1400 A C 2.296 179.614 177.584 -0.443 0.000 1.181 1400 A CA 1.809 53.554 52.037 -0.487 0.000 0.620 1400 A CB -0.562 17.953 19.000 -0.808 0.000 0.819 1400 A HN 0.464 nan 8.150 nan 0.000 0.442 1401 S N 0.573 115.966 115.700 -0.512 0.000 2.402 1401 S HA -0.232 4.239 4.470 0.002 0.000 0.233 1401 S C 1.466 175.996 174.600 -0.117 0.000 1.030 1401 S CA 1.498 59.564 58.200 -0.222 0.000 1.003 1401 S CB -0.655 62.443 63.200 -0.169 0.000 0.813 1401 S HN 0.663 nan 8.310 nan 0.000 0.477 1402 E N 1.058 121.171 120.200 -0.145 0.000 2.333 1402 E HA -0.032 4.319 4.350 0.002 0.000 0.198 1402 E C 0.791 177.349 176.600 -0.069 0.000 1.007 1402 E CA 0.683 57.026 56.400 -0.095 0.000 0.845 1402 E CB -0.063 29.576 29.700 -0.101 0.000 0.766 1402 E HN 0.495 nan 8.360 nan 0.000 0.507 1403 K N 0.933 121.288 120.400 -0.076 0.000 2.618 1403 K HA 0.162 4.483 4.320 0.002 0.000 0.207 1403 K C -0.084 176.512 176.600 -0.008 0.000 1.058 1403 K CA -0.057 56.204 56.287 -0.044 0.000 1.086 1403 K CB 1.097 33.564 32.500 -0.056 0.000 0.827 1403 K HN -0.136 nan 8.250 nan 0.000 0.481 1404 S N 1.178 116.886 115.700 0.013 0.000 2.456 1404 S HA 0.202 4.674 4.470 0.002 0.000 0.316 1404 S C 0.897 175.515 174.600 0.029 0.000 1.089 1404 S CA -0.483 57.748 58.200 0.052 0.000 1.101 1404 S CB 1.048 64.327 63.200 0.132 0.000 0.995 1404 S HN 0.055 nan 8.310 nan 0.000 0.468 1405 E N 3.474 123.686 120.200 0.019 0.000 2.106 1405 E HA -0.113 4.238 4.350 0.002 0.000 0.192 1405 E C 1.752 178.360 176.600 0.012 0.000 0.984 1405 E CA 0.737 57.144 56.400 0.011 0.000 0.806 1405 E CB -0.306 29.398 29.700 0.006 0.000 0.750 1405 E HN 0.697 nan 8.360 nan 0.000 0.458 1406 L N 0.799 122.030 121.223 0.013 0.000 2.012 1406 L HA -0.162 4.179 4.340 0.002 0.000 0.210 1406 L C 2.303 179.185 176.870 0.019 0.000 1.073 1406 L CA 1.333 56.178 54.840 0.009 0.000 0.748 1406 L CB -0.443 41.612 42.059 -0.008 0.000 0.891 1406 L HN -0.104 nan 8.230 nan 0.000 0.431 1407 V N -0.931 119.002 119.914 0.032 0.000 2.407 1407 V HA -0.267 3.854 4.120 0.002 0.000 0.248 1407 V C 2.595 178.703 176.094 0.023 0.000 1.055 1407 V CA 1.852 64.174 62.300 0.036 0.000 1.049 1407 V CB -0.762 31.093 31.823 0.054 0.000 0.662 1407 V HN 0.508 nan 8.190 nan 0.000 0.455 1408 S N -0.527 115.183 115.700 0.016 0.000 2.399 1408 S HA -0.180 4.291 4.470 0.002 0.000 0.231 1408 S C 2.035 176.642 174.600 0.012 0.000 1.022 1408 S CA 1.278 59.483 58.200 0.008 0.000 0.983 1408 S CB -0.324 62.877 63.200 0.003 0.000 0.803 1408 S HN 0.546 nan 8.310 nan 0.000 0.480 1409 R N 0.801 121.310 120.500 0.015 0.000 2.237 1409 R HA 0.099 4.441 4.340 0.002 0.000 0.219 1409 R C 1.373 177.688 176.300 0.025 0.000 1.080 1409 R CA 0.478 56.588 56.100 0.016 0.000 0.995 1409 R CB -0.502 29.807 30.300 0.014 0.000 0.875 1409 R HN 0.452 nan 8.270 nan 0.000 0.462 1410 G N 1.178 109.999 108.800 0.035 0.000 2.855 1410 G HA2 -0.223 3.739 3.960 0.002 0.000 0.352 1410 G HA3 -0.223 3.739 3.960 0.002 0.000 0.352 1410 G C -2.509 172.437 174.900 0.077 0.000 1.415 1410 G CA -0.683 44.450 45.100 0.056 0.000 0.871 1410 G HN 0.086 nan 8.290 nan 0.000 0.543 1411 P HA 0.570 nan 4.420 nan 0.000 0.282 1411 P C 0.391 177.711 177.300 0.032 0.000 1.287 1411 P CA -0.505 62.659 63.100 0.106 0.000 0.792 1411 P CB 0.898 32.705 31.700 0.179 0.000 1.163 1412 V N -0.221 119.688 119.914 -0.008 0.000 3.556 1412 V HA 0.079 4.200 4.120 0.002 0.000 0.292 1412 V C 1.879 177.959 176.094 -0.024 0.000 1.030 1412 V CA 0.878 63.168 62.300 -0.016 0.000 1.009 1412 V CB 0.288 32.097 31.823 -0.022 0.000 1.242 1412 V HN 1.056 nan 8.190 nan 0.000 0.431 1413 S N 2.081 117.771 115.700 -0.017 0.000 4.034 1413 S HA -0.269 4.202 4.470 0.002 0.000 0.538 1413 S C -0.975 173.618 174.600 -0.011 0.000 0.927 1413 S CA 1.995 60.187 58.200 -0.013 0.000 3.399 1413 S CB -2.818 60.373 63.200 -0.015 0.000 2.347 1413 S HN 0.760 nan 8.310 nan 0.000 0.474 1414 P HA 0.538 nan 4.420 nan 0.000 0.278 1414 P C -0.256 177.037 177.300 -0.013 0.000 1.502 1414 P CA -0.388 62.709 63.100 -0.006 0.000 1.114 1414 P CB 0.077 31.779 31.700 0.003 0.000 1.541 1415 L N 1.138 122.338 121.223 -0.039 0.000 2.426 1415 L HA 0.164 4.505 4.340 0.002 0.000 0.271 1415 L C 1.065 177.944 176.870 0.015 0.000 1.169 1415 L CA -0.349 54.450 54.840 -0.068 0.000 0.836 1415 L CB 0.584 42.486 42.059 -0.261 0.000 1.112 1415 L HN 0.150 nan 8.230 nan 0.000 0.465 1416 Q N 3.405 123.236 119.800 0.052 0.000 2.293 1416 Q HA 0.396 4.737 4.340 0.002 0.000 0.251 1416 Q C -2.530 173.559 176.000 0.149 0.000 0.930 1416 Q CA -1.950 53.894 55.803 0.068 0.000 0.893 1416 Q CB 0.635 29.389 28.738 0.027 0.000 1.215 1416 Q HN 0.294 nan 8.270 nan 0.000 0.425 1417 P HA 0.013 nan 4.420 nan 0.000 0.269 1417 P C -1.046 176.253 177.300 -0.002 0.000 1.209 1417 P CA 0.246 63.398 63.100 0.086 0.000 0.776 1417 P CB 0.448 32.170 31.700 0.036 0.000 0.876 1418 D N 1.960 122.300 120.400 -0.100 0.000 2.527 1418 D HA 0.056 4.697 4.640 0.002 0.000 0.242 1418 D C 0.664 176.833 176.300 -0.218 0.000 1.285 1418 D CA -0.289 53.572 54.000 -0.231 0.000 0.886 1418 D CB 0.457 40.973 40.800 -0.473 0.000 1.402 1418 D HN 0.084 nan 8.370 nan 0.000 0.528 1419 K N 0.063 120.388 120.400 -0.126 0.000 2.032 1419 K HA -0.174 4.147 4.320 0.002 0.000 0.218 1419 K C 1.861 178.403 176.600 -0.097 0.000 1.054 1419 K CA 1.580 57.812 56.287 -0.091 0.000 0.941 1419 K CB 0.119 32.569 32.500 -0.084 0.000 0.720 1419 K HN 0.188 nan 8.250 nan 0.000 0.449 1420 V N 0.895 120.726 119.914 -0.139 0.000 2.255 1420 V HA -0.243 3.878 4.120 0.002 0.000 0.247 1420 V C 2.302 178.306 176.094 -0.150 0.000 1.051 1420 V CA 1.687 63.898 62.300 -0.148 0.000 1.018 1420 V CB -0.315 31.401 31.823 -0.178 0.000 0.641 1420 V HN 0.150 nan 8.190 nan 0.000 0.445 1421 V N -0.295 119.486 119.914 -0.221 0.000 2.343 1421 V HA -0.281 3.840 4.120 0.002 0.000 0.247 1421 V C 2.401 178.351 176.094 -0.240 0.000 1.051 1421 V CA 2.182 64.320 62.300 -0.270 0.000 1.036 1421 V CB -0.612 30.939 31.823 -0.454 0.000 0.654 1421 V HN 0.639 nan 8.190 nan 0.000 0.451 1422 E N -0.850 119.222 120.200 -0.215 0.000 2.072 1422 E HA -0.218 4.133 4.350 0.002 0.000 0.191 1422 E C 2.043 178.604 176.600 -0.065 0.000 0.985 1422 E CA 1.404 57.757 56.400 -0.080 0.000 0.801 1422 E CB -0.215 29.471 29.700 -0.023 0.000 0.750 1422 E HN 0.622 nan 8.360 nan 0.000 0.452 1423 F N 1.481 121.329 119.950 -0.171 0.000 2.134 1423 F HA -0.174 4.354 4.527 0.002 0.000 0.299 1423 F C 1.889 177.563 175.800 -0.210 0.000 1.097 1423 F CA 1.231 59.127 58.000 -0.173 0.000 1.264 1423 F CB -0.049 38.840 39.000 -0.184 0.000 1.001 1423 F HN -0.084 nan 8.300 nan 0.000 0.479 1424 L N -0.799 120.304 121.223 -0.200 0.000 2.046 1424 L HA -0.228 4.113 4.340 0.002 0.000 0.208 1424 L C 2.530 179.105 176.870 -0.492 0.000 1.077 1424 L CA 1.399 55.997 54.840 -0.404 0.000 0.747 1424 L CB -0.930 40.671 42.059 -0.763 0.000 0.896 1424 L HN 0.050 nan 8.230 nan 0.000 0.432 1425 S N -0.037 115.488 115.700 -0.292 0.000 2.368 1425 S HA -0.129 4.342 4.470 0.002 0.000 0.225 1425 S C 1.977 176.574 174.600 -0.005 0.000 1.030 1425 S CA 1.304 59.556 58.200 0.087 0.000 0.999 1425 S CB -0.544 62.773 63.200 0.195 0.000 0.844 1425 S HN 0.617 nan 8.310 nan 0.000 0.459 1426 G N 0.890 109.581 108.800 -0.183 0.000 2.404 1426 G HA2 -0.096 3.865 3.960 0.002 0.000 0.214 1426 G HA3 -0.096 3.865 3.960 0.002 0.000 0.214 1426 G C 1.590 176.271 174.900 -0.365 0.000 1.189 1426 G CA 0.876 45.834 45.100 -0.237 0.000 0.789 1426 G HN 0.513 nan 8.290 nan 0.000 0.533 1427 S N -0.219 115.065 115.700 -0.694 0.000 2.355 1427 S HA -0.001 4.470 4.470 0.002 0.000 0.222 1427 S C 0.616 174.744 174.600 -0.788 0.000 1.031 1427 S CA 0.747 58.388 58.200 -0.931 0.000 0.993 1427 S CB -0.265 61.991 63.200 -1.574 0.000 0.859 1427 S HN 0.465 nan 8.310 nan 0.000 0.453 1428 Y N 0.259 120.530 120.300 -0.048 0.000 2.635 1428 Y HA 0.575 5.126 4.550 0.002 0.000 0.373 1428 Y C 1.025 177.061 175.900 0.226 0.000 1.000 1428 Y CA -0.658 57.504 58.100 0.103 0.000 1.219 1428 Y CB -0.008 38.551 38.460 0.165 0.000 1.294 1428 Y HN 0.168 nan 8.280 nan 0.000 0.612 1429 A N 0.582 123.527 122.820 0.209 0.000 2.216 1429 A HA 0.259 4.580 4.320 0.002 0.000 0.214 1429 A C 1.337 179.023 177.584 0.170 0.000 1.160 1429 A CA 1.019 53.176 52.037 0.200 0.000 0.725 1429 A CB -0.370 18.690 19.000 0.101 0.000 0.784 1429 A HN 0.623 nan 8.150 nan 0.000 0.472 1430 G N -1.567 107.337 108.800 0.173 0.000 2.569 1430 G HA2 0.551 4.512 3.960 0.002 0.000 0.300 1430 G HA3 0.551 4.512 3.960 0.002 0.000 0.300 1430 G C -1.421 173.537 174.900 0.096 0.000 1.269 1430 G CA -0.474 44.700 45.100 0.123 0.000 0.959 1430 G HN 0.027 nan 8.290 nan 0.000 0.478 1431 L N 0.376 121.631 121.223 0.054 0.000 2.346 1431 L HA 0.784 5.125 4.340 0.002 0.000 0.274 1431 L C 0.158 177.051 176.870 0.039 0.000 1.007 1431 L CA -0.928 53.917 54.840 0.009 0.000 0.818 1431 L CB 2.005 44.032 42.059 -0.054 0.000 1.284 1431 L HN 0.512 nan 8.230 nan 0.000 0.424 1432 S N 2.988 118.708 115.700 0.033 0.000 2.736 1432 S HA 0.584 5.055 4.470 0.002 0.000 0.285 1432 S C -1.125 173.549 174.600 0.124 0.000 1.163 1432 S CA -0.533 57.735 58.200 0.114 0.000 1.025 1432 S CB 0.728 64.062 63.200 0.223 0.000 1.030 1432 S HN 0.488 nan 8.310 nan 0.000 0.486 1433 L N 4.486 125.780 121.223 0.119 0.000 2.395 1433 L HA 0.712 5.054 4.340 0.002 0.000 0.269 1433 L C 0.020 176.957 176.870 0.110 0.000 1.133 1433 L CA 0.545 55.443 54.840 0.096 0.000 0.812 1433 L CB 1.629 43.755 42.059 0.111 0.000 1.125 1433 L HN 0.616 nan 8.230 nan 0.000 0.452 1434 S N 2.712 118.393 115.700 -0.032 0.000 2.594 1434 S HA 0.771 5.243 4.470 0.002 0.000 0.322 1434 S C -0.771 173.791 174.600 -0.063 0.000 1.085 1434 S CA -0.176 57.920 58.200 -0.172 0.000 1.116 1434 S CB 0.017 62.774 63.200 -0.739 0.000 0.979 1434 S HN 0.949 nan 8.310 nan 0.000 0.465 1435 S N 3.871 119.578 115.700 0.012 0.000 2.661 1435 S HA 0.670 5.141 4.470 0.002 0.000 0.285 1435 S C -0.483 174.075 174.600 -0.070 0.000 1.138 1435 S CA -1.366 56.835 58.200 0.002 0.000 0.855 1435 S CB 0.906 64.226 63.200 0.201 0.000 1.136 1435 S HN 0.920 nan 8.310 nan 0.000 0.484 1436 R N 0.434 120.789 120.500 -0.241 0.000 2.623 1436 R HA 0.311 4.653 4.340 0.002 0.000 0.271 1436 R C 0.234 176.530 176.300 -0.007 0.000 1.043 1436 R CA -0.595 55.392 56.100 -0.189 0.000 1.083 1436 R CB 0.298 30.384 30.300 -0.356 0.000 0.974 1436 R HN 0.723 nan 8.270 nan 0.000 0.436 1437 R N 1.623 122.133 120.500 0.016 0.000 2.734 1437 R HA 0.065 4.406 4.340 0.002 0.000 0.266 1437 R C -0.672 175.705 176.300 0.130 0.000 1.044 1437 R CA -0.058 56.083 56.100 0.070 0.000 1.128 1437 R CB 0.485 30.806 30.300 0.036 0.000 1.010 1437 R HN 0.757 nan 8.270 nan 0.000 0.461 1453 T N 0.940 115.386 114.554 -0.181 0.000 3.160 1453 T HA 0.525 4.877 4.350 0.002 0.000 0.346 1453 T C -2.610 171.884 174.700 -0.343 0.000 1.027 1453 T CA -0.914 61.073 62.100 -0.188 0.000 1.287 1453 T CB 1.188 70.001 68.868 -0.091 0.000 0.997 1453 T HN 0.325 nan 8.240 nan 0.000 0.518 1454 P HA 0.139 nan 4.420 nan 0.000 0.217 1454 P C -0.154 176.669 177.300 -0.794 0.000 1.151 1454 P CA 0.419 62.859 63.100 -1.099 0.000 0.828 1454 P CB -0.009 30.438 31.700 -2.088 0.000 0.788 1455 F N 0.084 119.895 119.950 -0.233 0.000 2.411 1455 F HA 0.216 4.744 4.527 0.002 0.000 0.355 1455 F C 1.592 177.345 175.800 -0.079 0.000 1.117 1455 F CA -0.334 57.607 58.000 -0.098 0.000 1.139 1455 F CB 0.625 39.623 39.000 -0.004 0.000 1.120 1455 F HN -0.303 nan 8.300 nan 0.000 0.493 1456 K N 2.341 122.792 120.400 0.085 0.000 2.063 1456 K HA 0.099 4.420 4.320 0.002 0.000 0.204 1456 K C 0.549 177.245 176.600 0.161 0.000 1.039 1456 K CA 1.025 57.356 56.287 0.074 0.000 0.957 1456 K CB -0.150 32.367 32.500 0.028 0.000 0.764 1456 K HN 0.826 nan 8.250 nan 0.000 0.447 1457 H N -2.736 116.400 119.070 0.110 0.000 2.917 1457 H HA 0.414 4.972 4.556 0.002 0.000 0.299 1457 H C -1.335 174.031 175.328 0.063 0.000 1.418 1457 H CA -0.854 55.237 56.048 0.071 0.000 1.138 1457 H CB 0.763 30.556 29.762 0.052 0.000 1.830 1457 H HN -0.222 nan 8.280 nan 0.000 0.514 1458 V N 0.485 120.507 119.914 0.180 0.000 2.604 1458 V HA 0.694 4.815 4.120 0.002 0.000 0.305 1458 V C -0.030 176.106 176.094 0.070 0.000 1.043 1458 V CA -0.270 62.065 62.300 0.059 0.000 0.888 1458 V CB 1.210 33.013 31.823 -0.033 0.000 0.995 1458 V HN 1.012 nan 8.190 nan 0.000 0.429 1459 A N 5.147 127.928 122.820 -0.064 0.000 2.342 1459 A HA 0.860 5.182 4.320 0.002 0.000 0.323 1459 A C -0.882 176.614 177.584 -0.147 0.000 1.125 1459 A CA -0.631 51.278 52.037 -0.213 0.000 0.785 1459 A CB 0.989 19.575 19.000 -0.690 0.000 1.221 1459 A HN 0.788 nan 8.150 nan 0.000 0.463 1460 L N 1.988 123.128 121.223 -0.139 0.000 2.305 1460 L HA 0.514 4.855 4.340 0.002 0.000 0.281 1460 L C 0.107 176.992 176.870 0.026 0.000 1.085 1460 L CA -0.422 54.401 54.840 -0.029 0.000 0.813 1460 L CB 0.503 42.516 42.059 -0.076 0.000 1.157 1460 L HN 0.962 nan 8.230 nan 0.000 0.436 1461 C N -0.145 119.265 119.300 0.184 0.000 3.323 1461 C HA 0.469 4.930 4.460 0.002 0.000 0.324 1461 C C 1.608 176.755 174.990 0.262 0.000 1.428 1461 C CA -0.186 58.979 59.018 0.245 0.000 1.368 1461 C CB 1.383 29.208 27.740 0.143 0.000 1.731 1461 C HN 0.867 nan 8.230 nan 0.000 0.455 1462 S N 0.419 116.236 115.700 0.194 0.000 2.382 1462 S HA 0.137 4.608 4.470 0.002 0.000 0.228 1462 S C 0.460 175.113 174.600 0.088 0.000 1.027 1462 S CA 1.461 59.718 58.200 0.096 0.000 0.991 1462 S CB -0.664 62.569 63.200 0.055 0.000 0.823 1462 S HN 1.528 nan 8.310 nan 0.000 0.469 1463 V N -0.188 119.787 119.914 0.102 0.000 3.023 1463 V HA 0.664 4.785 4.120 0.002 0.000 0.294 1463 V C 0.219 176.374 176.094 0.102 0.000 1.324 1463 V CA -0.716 61.639 62.300 0.092 0.000 0.979 1463 V CB 1.262 33.127 31.823 0.070 0.000 1.093 1463 V HN 0.414 nan 8.190 nan 0.000 0.434 1464 G N 1.169 110.028 108.800 0.100 0.000 2.504 1464 G HA2 0.497 4.458 3.960 0.002 0.000 0.288 1464 G HA3 0.497 4.458 3.960 0.002 0.000 0.288 1464 G C 0.373 175.329 174.900 0.092 0.000 1.182 1464 G CA -0.501 44.662 45.100 0.105 0.000 0.894 1464 G HN 0.724 nan 8.290 nan 0.000 0.521 1465 R N -0.481 120.076 120.500 0.094 0.000 2.161 1465 R HA 0.047 4.389 4.340 0.002 0.000 0.213 1465 R C 0.824 177.163 176.300 0.065 0.000 1.055 1465 R CA 0.398 56.541 56.100 0.073 0.000 0.996 1465 R CB 0.105 30.447 30.300 0.070 0.000 0.901 1465 R HN 0.369 nan 8.270 nan 0.000 0.456 1466 R N 1.501 122.048 120.500 0.079 0.000 2.357 1466 R HA 0.190 4.532 4.340 0.002 0.000 0.296 1466 R C -0.066 176.286 176.300 0.086 0.000 1.052 1466 R CA -0.499 55.648 56.100 0.078 0.000 0.988 1466 R CB 0.924 31.277 30.300 0.088 0.000 1.025 1466 R HN -0.082 nan 8.270 nan 0.000 0.469 1467 R N 0.662 121.216 120.500 0.090 0.000 2.539 1467 R HA 0.147 4.488 4.340 0.002 0.000 0.275 1467 R C 0.948 177.329 176.300 0.135 0.000 1.077 1467 R CA 0.508 56.691 56.100 0.140 0.000 1.097 1467 R CB 0.859 31.270 30.300 0.186 0.000 1.018 1467 R HN 1.016 nan 8.270 nan 0.000 0.483 1468 G N 0.618 109.505 108.800 0.144 0.000 2.141 1468 G HA2 -0.298 3.663 3.960 0.002 0.000 0.242 1468 G HA3 -0.298 3.663 3.960 0.002 0.000 0.242 1468 G C 0.490 175.463 174.900 0.122 0.000 0.982 1468 G CA 0.593 45.737 45.100 0.073 0.000 0.662 1468 G HN 0.641 nan 8.290 nan 0.000 0.527 1469 T N -0.976 113.654 114.554 0.127 0.000 3.330 1469 T HA 0.565 4.916 4.350 0.002 0.000 0.249 1469 T C 0.897 175.668 174.700 0.119 0.000 0.980 1469 T CA 0.139 62.313 62.100 0.124 0.000 0.920 1469 T CB 0.586 69.509 68.868 0.092 0.000 1.065 1469 T HN 0.926 nan 8.240 nan 0.000 0.588 1470 L N 2.529 123.842 121.223 0.150 0.000 2.540 1470 L HA 0.472 4.813 4.340 0.002 0.000 0.276 1470 L C 0.349 177.296 176.870 0.130 0.000 1.212 1470 L CA 0.052 54.972 54.840 0.133 0.000 0.893 1470 L CB -0.068 42.062 42.059 0.118 0.000 1.138 1470 L HN 0.412 nan 8.230 nan 0.000 0.491 1471 A N 5.503 128.365 122.820 0.070 0.000 2.301 1471 A HA 0.633 4.954 4.320 0.002 0.000 0.298 1471 A C -0.761 176.775 177.584 -0.080 0.000 1.185 1471 A CA -0.537 51.459 52.037 -0.068 0.000 0.830 1471 A CB 0.855 19.780 19.000 -0.125 0.000 1.112 1471 A HN 0.554 nan 8.150 nan 0.000 0.508 1472 V N 3.975 123.834 119.914 -0.091 0.000 2.378 1472 V HA 0.317 4.438 4.120 0.002 0.000 0.288 1472 V C -1.123 174.964 176.094 -0.010 0.000 1.016 1472 V CA -0.291 62.041 62.300 0.053 0.000 0.840 1472 V CB 0.546 32.485 31.823 0.195 0.000 0.994 1472 V HN 0.791 nan 8.190 nan 0.000 0.431 1473 Y N 2.609 123.086 120.300 0.295 0.000 2.387 1473 Y HA 0.837 5.389 4.550 0.003 0.000 0.330 1473 Y C 0.824 176.966 175.900 0.404 0.000 1.133 1473 Y CA -0.153 58.114 58.100 0.278 0.000 1.152 1473 Y CB 2.195 40.762 38.460 0.178 0.000 1.215 1473 Y HN 0.743 nan 8.280 nan 0.000 0.466 1474 G N 1.217 110.304 108.800 0.478 0.000 2.601 1474 G HA2 0.285 4.246 3.960 0.002 0.000 0.291 1474 G HA3 0.285 4.246 3.960 0.002 0.000 0.291 1474 G C -0.408 174.627 174.900 0.225 0.000 1.456 1474 G CA -0.931 44.384 45.100 0.358 0.000 0.804 1474 G HN 0.389 nan 8.290 nan 0.000 0.499 1475 R N -0.477 120.059 120.500 0.059 0.000 2.200 1475 R HA 0.096 4.438 4.340 0.002 0.000 0.208 1475 R C -0.092 176.267 176.300 0.099 0.000 1.033 1475 R CA 0.557 56.706 56.100 0.082 0.000 1.000 1475 R CB 0.137 30.419 30.300 -0.030 0.000 0.906 1475 R HN 0.579 nan 8.270 nan 0.000 0.462 1476 D N 0.666 121.074 120.400 0.013 0.000 2.408 1476 D HA 0.174 4.815 4.640 0.002 0.000 0.243 1476 D C -1.701 174.436 176.300 -0.271 0.000 1.075 1476 D CA -2.418 51.495 54.000 -0.144 0.000 0.832 1476 D CB 2.096 42.873 40.800 -0.038 0.000 1.162 1476 D HN -0.226 nan 8.370 nan 0.000 0.515 1477 P HA -0.194 nan 4.420 nan 0.000 0.216 1477 P C 0.865 177.877 177.300 -0.480 0.000 1.150 1477 P CA 1.032 63.523 63.100 -1.016 0.000 0.843 1477 P CB 0.492 30.914 31.700 -2.130 0.000 0.787 1478 E N -0.856 119.176 120.200 -0.280 0.000 2.051 1478 E HA -0.182 4.170 4.350 0.002 0.000 0.192 1478 E C 1.963 178.617 176.600 0.089 0.000 0.991 1478 E CA 1.023 57.446 56.400 0.038 0.000 0.799 1478 E CB -1.013 28.764 29.700 0.128 0.000 0.748 1478 E HN 0.347 nan 8.360 nan 0.000 0.449 1479 W N 1.530 122.799 121.300 -0.052 0.000 2.338 1479 W HA -0.230 4.431 4.660 0.002 0.000 0.304 1479 W C 2.162 178.708 176.519 0.046 0.000 1.212 1479 W CA 1.626 58.973 57.345 0.003 0.000 1.264 1479 W CB -0.307 29.159 29.460 0.009 0.000 1.142 1479 W HN -0.171 nan 8.180 nan 0.000 0.512 1480 V N -0.315 119.756 119.914 0.260 0.000 2.295 1480 V HA -0.343 3.778 4.120 0.002 0.000 0.246 1480 V C 2.331 178.518 176.094 0.155 0.000 1.049 1480 V CA 2.428 64.839 62.300 0.185 0.000 1.024 1480 V CB -1.461 30.529 31.823 0.277 0.000 0.648 1480 V HN 0.288 nan 8.190 nan 0.000 0.447 1481 T N -1.183 113.432 114.554 0.101 0.000 2.833 1481 T HA -0.185 4.166 4.350 0.002 0.000 0.269 1481 T C 1.792 176.524 174.700 0.053 0.000 1.054 1481 T CA 1.100 63.240 62.100 0.067 0.000 1.135 1481 T CB -0.201 68.668 68.868 0.002 0.000 0.869 1481 T HN 0.403 nan 8.240 nan 0.000 0.466 1482 Q N 0.193 119.960 119.800 -0.056 0.000 2.515 1482 Q HA 0.102 4.443 4.340 0.002 0.000 0.212 1482 Q C 2.087 177.957 176.000 -0.216 0.000 0.970 1482 Q CA 0.494 56.218 55.803 -0.131 0.000 0.941 1482 Q CB -0.028 28.605 28.738 -0.176 0.000 0.998 1482 Q HN 0.270 nan 8.270 nan 0.000 0.518 1483 R N -0.666 119.688 120.500 -0.244 0.000 2.193 1483 R HA 0.037 4.378 4.340 0.002 0.000 0.213 1483 R C -0.044 176.024 176.300 -0.386 0.000 1.055 1483 R CA 0.353 56.194 56.100 -0.431 0.000 0.995 1483 R CB 0.089 30.028 30.300 -0.602 0.000 0.893 1483 R HN 0.015 nan 8.270 nan 0.000 0.459 1484 F N 0.882 120.772 119.950 -0.100 0.000 2.335 1484 F HA 0.313 4.841 4.527 0.002 0.000 0.365 1484 F C -1.401 174.372 175.800 -0.045 0.000 1.122 1484 F CA -2.964 55.031 58.000 -0.008 0.000 1.151 1484 F CB 1.293 40.343 39.000 0.084 0.000 1.282 1484 F HN -0.088 nan 8.300 nan 0.000 0.513 1485 P HA -0.131 nan 4.420 nan 0.000 0.222 1485 P C 0.999 178.327 177.300 0.047 0.000 1.147 1485 P CA 1.152 64.263 63.100 0.019 0.000 0.790 1485 P CB 0.332 32.018 31.700 -0.023 0.000 0.780 1486 D N -0.568 119.897 120.400 0.109 0.000 2.178 1486 D HA -0.028 4.613 4.640 0.002 0.000 0.202 1486 D C 0.950 177.298 176.300 0.079 0.000 0.974 1486 D CA 0.581 54.641 54.000 0.100 0.000 0.841 1486 D CB -0.210 40.681 40.800 0.151 0.000 0.953 1486 D HN 0.222 nan 8.370 nan 0.000 0.478 1487 L N 1.448 122.703 121.223 0.054 0.000 2.456 1487 L HA 0.086 4.427 4.340 0.002 0.000 0.272 1487 L C 1.162 178.004 176.870 -0.047 0.000 1.189 1487 L CA -0.066 54.736 54.840 -0.062 0.000 0.846 1487 L CB 0.699 42.617 42.059 -0.236 0.000 1.111 1487 L HN -0.003 nan 8.230 nan 0.000 0.475 1488 T N -0.932 113.592 114.554 -0.051 0.000 2.944 1488 T HA 0.491 4.842 4.350 0.002 0.000 0.284 1488 T C 1.036 175.709 174.700 -0.045 0.000 1.010 1488 T CA -0.237 61.842 62.100 -0.034 0.000 1.025 1488 T CB 1.807 70.663 68.868 -0.019 0.000 1.079 1488 T HN 0.602 nan 8.240 nan 0.000 0.516 1489 A N 1.015 123.816 122.820 -0.031 0.000 1.940 1489 A HA 0.133 4.455 4.320 0.002 0.000 0.219 1489 A C 2.597 180.160 177.584 -0.035 0.000 1.176 1489 A CA 2.045 54.065 52.037 -0.029 0.000 0.631 1489 A CB -1.571 17.418 19.000 -0.019 0.000 0.814 1489 A HN 1.269 nan 8.150 nan 0.000 0.446 1490 A N -0.008 122.793 122.820 -0.031 0.000 1.877 1490 A HA -0.193 4.128 4.320 0.002 0.000 0.216 1490 A C 1.809 179.367 177.584 -0.044 0.000 1.186 1490 A CA 1.883 53.902 52.037 -0.031 0.000 0.620 1490 A CB -0.660 18.328 19.000 -0.019 0.000 0.822 1490 A HN 0.460 nan 8.150 nan 0.000 0.443 1491 D N -0.364 120.004 120.400 -0.053 0.000 2.106 1491 D HA -0.173 4.468 4.640 0.002 0.000 0.191 1491 D C 2.176 178.416 176.300 -0.100 0.000 0.997 1491 D CA 1.469 55.420 54.000 -0.082 0.000 0.834 1491 D CB -0.368 40.363 40.800 -0.116 0.000 0.956 1491 D HN 0.463 nan 8.370 nan 0.000 0.448 1492 R N 0.397 120.843 120.500 -0.091 0.000 2.096 1492 R HA -0.102 4.239 4.340 0.002 0.000 0.235 1492 R C 1.771 178.039 176.300 -0.054 0.000 1.127 1492 R CA 1.109 57.174 56.100 -0.058 0.000 0.968 1492 R CB -0.109 30.175 30.300 -0.026 0.000 0.861 1492 R HN 0.198 nan 8.270 nan 0.000 0.440 1493 D N -0.146 120.213 120.400 -0.069 0.000 2.117 1493 D HA -0.110 4.532 4.640 0.002 0.000 0.197 1493 D C 1.918 178.143 176.300 -0.125 0.000 0.987 1493 D CA 1.563 55.503 54.000 -0.100 0.000 0.829 1493 D CB -0.522 40.233 40.800 -0.074 0.000 0.961 1493 D HN 0.383 nan 8.370 nan 0.000 0.460 1494 G N 0.524 109.272 108.800 -0.087 0.000 2.422 1494 G HA2 -0.173 3.788 3.960 0.002 0.000 0.218 1494 G HA3 -0.173 3.788 3.960 0.002 0.000 0.218 1494 G C 1.785 176.632 174.900 -0.087 0.000 1.146 1494 G CA 0.311 45.366 45.100 -0.076 0.000 0.769 1494 G HN 0.247 nan 8.290 nan 0.000 0.547 1495 L N -0.579 120.601 121.223 -0.071 0.000 2.068 1495 L HA 0.096 4.438 4.340 0.002 0.000 0.204 1495 L C 2.876 179.582 176.870 -0.273 0.000 1.076 1495 L CA 0.889 55.730 54.840 0.003 0.000 0.753 1495 L CB -0.413 41.729 42.059 0.137 0.000 0.910 1495 L HN 0.133 nan 8.230 nan 0.000 0.439 1496 R N 0.559 120.778 120.500 -0.469 0.000 2.105 1496 R HA -0.210 4.131 4.340 0.002 0.000 0.239 1496 R C 2.300 177.973 176.300 -1.044 0.000 1.135 1496 R CA 1.537 56.871 56.100 -1.277 0.000 0.967 1496 R CB -0.241 29.658 30.300 -0.669 0.000 0.861 1496 R HN 0.360 nan 8.270 nan 0.000 0.442 1497 A N 0.693 123.211 122.820 -0.504 0.000 1.883 1497 A HA -0.234 4.087 4.320 0.002 0.000 0.217 1497 A C 2.070 179.494 177.584 -0.267 0.000 1.186 1497 A CA 1.554 53.399 52.037 -0.320 0.000 0.624 1497 A CB -0.487 18.403 19.000 -0.183 0.000 0.822 1497 A HN 0.504 nan 8.150 nan 0.000 0.444 1498 Q N -0.822 118.850 119.800 -0.213 0.000 2.016 1498 Q HA -0.161 4.180 4.340 0.002 0.000 0.200 1498 Q C 2.076 178.097 176.000 0.034 0.000 0.978 1498 Q CA 1.579 57.347 55.803 -0.058 0.000 0.833 1498 Q CB -0.405 28.347 28.738 0.024 0.000 0.895 1498 Q HN 1.056 nan 8.270 nan 0.000 0.427 1499 W N 1.253 122.585 121.300 0.053 0.000 2.961 1499 W HA 0.056 4.718 4.660 0.003 0.000 0.240 1499 W C 0.250 176.822 176.519 0.089 0.000 1.305 1499 W CA -0.106 57.294 57.345 0.092 0.000 1.465 1499 W CB -0.201 29.323 29.460 0.106 0.000 1.135 1499 W HN 0.143 nan 8.180 nan 0.000 0.688 1510 S N -1.498 114.195 115.700 -0.011 0.000 3.330 1510 S HA 0.536 5.007 4.470 0.002 0.000 0.259 1510 S C 0.695 175.294 174.600 -0.002 0.000 1.095 1510 S CA 1.461 59.654 58.200 -0.012 0.000 0.841 1510 S CB 0.257 63.442 63.200 -0.024 0.000 0.890 1510 S HN 2.914 nan 8.310 nan 0.000 0.446 1511 G N 1.620 110.422 108.800 0.003 0.000 2.576 1511 G HA2 0.023 3.984 3.960 0.002 0.000 0.686 1511 G HA3 0.023 3.984 3.960 0.002 0.000 0.686 1511 G C -1.348 173.567 174.900 0.025 0.000 1.242 1511 G CA -0.322 44.786 45.100 0.013 0.000 0.819 1511 G HN 0.279 nan 8.290 nan 0.000 0.655 1512 D N 1.559 121.983 120.400 0.039 0.000 2.426 1512 D HA 0.216 4.857 4.640 0.002 0.000 0.261 1512 D C -0.102 176.244 176.300 0.078 0.000 1.245 1512 D CA -0.690 53.349 54.000 0.066 0.000 0.917 1512 D CB 1.237 42.086 40.800 0.082 0.000 1.123 1512 D HN 0.183 nan 8.370 nan 0.000 0.508 1513 P HA -0.000 nan 4.420 nan 0.000 0.245 1513 P C 0.553 177.909 177.300 0.093 0.000 1.206 1513 P CA -0.269 62.869 63.100 0.063 0.000 0.781 1513 P CB 0.016 31.740 31.700 0.041 0.000 0.994 1514 F N 2.274 122.209 119.950 -0.025 0.000 2.538 1514 F HA 0.109 4.637 4.527 0.001 0.000 0.371 1514 F C 1.322 177.116 175.800 -0.011 0.000 1.087 1514 F CA -0.207 57.775 58.000 -0.030 0.000 1.250 1514 F CB 0.691 39.696 39.000 0.008 0.000 1.110 1514 F HN -0.290 nan 8.300 nan 0.000 0.570 1515 R N 3.634 123.834 120.500 -0.500 0.000 2.600 1515 R HA 0.152 4.493 4.340 0.002 0.000 0.392 1515 R C 0.083 176.105 176.300 -0.462 0.000 1.032 1515 R CA 0.004 55.899 56.100 -0.342 0.000 1.139 1515 R CB 0.377 30.555 30.300 -0.205 0.000 1.400 1515 R HN 0.580 nan 8.270 nan 0.000 0.566 1516 S N 0.668 115.788 115.700 -0.966 0.000 2.694 1516 S HA 0.511 4.982 4.470 0.002 0.000 0.286 1516 S C -1.001 173.500 174.600 -0.165 0.000 1.080 1516 S CA -0.266 57.593 58.200 -0.569 0.000 0.953 1516 S CB 1.012 63.853 63.200 -0.597 0.000 1.313 1516 S HN 0.302 nan 8.310 nan 0.000 0.555 1517 D N -1.220 119.248 120.400 0.114 0.000 2.838 1517 D HA 0.291 4.932 4.640 0.002 0.000 0.334 1517 D C 0.712 177.141 176.300 0.216 0.000 1.315 1517 D CA 0.107 54.262 54.000 0.258 0.000 0.917 1517 D CB 0.204 41.124 40.800 0.200 0.000 1.435 1517 D HN 0.386 nan 8.370 nan 0.000 0.517 1518 S N -1.093 114.631 115.700 0.040 0.000 2.368 1518 S HA -0.238 4.234 4.470 0.002 0.000 0.225 1518 S C 1.806 176.348 174.600 -0.096 0.000 1.030 1518 S CA 0.999 59.144 58.200 -0.091 0.000 0.999 1518 S CB -1.081 61.941 63.200 -0.295 0.000 0.844 1518 S HN 0.520 nan 8.310 nan 0.000 0.459 1519 Y N 2.735 123.088 120.300 0.088 0.000 2.207 1519 Y HA 0.069 4.619 4.550 0.001 0.000 0.287 1519 Y C 2.948 178.899 175.900 0.085 0.000 1.156 1519 Y CA 0.545 58.688 58.100 0.072 0.000 1.182 1519 Y CB -1.280 37.209 38.460 0.049 0.000 0.979 1519 Y HN 0.401 nan 8.280 nan 0.000 0.521 1520 G N -0.027 108.911 108.800 0.229 0.000 2.404 1520 G HA2 -0.194 3.768 3.960 0.002 0.000 0.215 1520 G HA3 -0.194 3.768 3.960 0.002 0.000 0.215 1520 G C 1.660 176.670 174.900 0.184 0.000 1.174 1520 G CA 1.010 46.212 45.100 0.169 0.000 0.780 1520 G HN 0.361 nan 8.290 nan 0.000 0.537 1521 L N -0.020 121.338 121.223 0.226 0.000 2.083 1521 L HA 0.028 4.370 4.340 0.002 0.000 0.209 1521 L C 2.768 179.769 176.870 0.218 0.000 1.083 1521 L CA 0.398 55.404 54.840 0.276 0.000 0.752 1521 L CB -0.393 41.877 42.059 0.352 0.000 0.899 1521 L HN 0.164 nan 8.230 nan 0.000 0.433 1522 L N -0.129 121.193 121.223 0.165 0.000 2.046 1522 L HA -0.154 4.187 4.340 0.002 0.000 0.208 1522 L C 2.456 179.411 176.870 0.143 0.000 1.077 1522 L CA 1.718 56.641 54.840 0.137 0.000 0.747 1522 L CB -0.701 41.426 42.059 0.112 0.000 0.896 1522 L HN 0.333 nan 8.230 nan 0.000 0.432 1523 G N -0.468 108.423 108.800 0.150 0.000 2.418 1523 G HA2 -0.366 3.595 3.960 0.002 0.000 0.217 1523 G HA3 -0.366 3.595 3.960 0.002 0.000 0.217 1523 G C 1.290 176.269 174.900 0.131 0.000 1.158 1523 G CA 0.962 46.141 45.100 0.131 0.000 0.771 1523 G HN 0.438 nan 8.290 nan 0.000 0.545 1524 N N 0.966 119.757 118.700 0.150 0.000 2.244 1524 N HA -0.144 4.597 4.740 0.002 0.000 0.183 1524 N C 2.409 178.013 175.510 0.157 0.000 1.016 1524 N CA 1.763 54.909 53.050 0.160 0.000 0.866 1524 N CB -0.203 38.403 38.487 0.198 0.000 0.980 1524 N HN 0.308 nan 8.380 nan 0.000 0.430 1525 S N -0.809 114.980 115.700 0.150 0.000 2.368 1525 S HA -0.120 4.351 4.470 0.002 0.000 0.225 1525 S C 2.083 176.748 174.600 0.108 0.000 1.030 1525 S CA 1.256 59.522 58.200 0.111 0.000 0.999 1525 S CB -0.981 62.278 63.200 0.099 0.000 0.844 1525 S HN 0.142 nan 8.310 nan 0.000 0.459 1526 V N 2.346 122.340 119.914 0.133 0.000 2.490 1526 V HA -0.143 3.978 4.120 0.002 0.000 0.250 1526 V C 1.912 178.153 176.094 0.244 0.000 1.061 1526 V CA 2.370 64.779 62.300 0.181 0.000 1.064 1526 V CB -0.892 31.035 31.823 0.173 0.000 0.670 1526 V HN 0.432 nan 8.190 nan 0.000 0.461 1527 D N 0.640 121.151 120.400 0.184 0.000 2.117 1527 D HA -0.101 4.540 4.640 0.002 0.000 0.197 1527 D C 2.222 178.628 176.300 0.177 0.000 0.987 1527 D CA 1.624 55.735 54.000 0.185 0.000 0.829 1527 D CB -0.442 40.441 40.800 0.139 0.000 0.961 1527 D HN 0.522 nan 8.370 nan 0.000 0.460 1528 A N 0.611 123.506 122.820 0.124 0.000 1.972 1528 A HA -0.115 4.206 4.320 0.002 0.000 0.219 1528 A C 2.265 179.859 177.584 0.016 0.000 1.169 1528 A CA 0.817 52.897 52.037 0.072 0.000 0.635 1528 A CB -0.770 18.255 19.000 0.042 0.000 0.810 1528 A HN 0.242 nan 8.150 nan 0.000 0.446 1529 L N -2.335 118.882 121.223 -0.010 0.000 2.353 1529 L HA -0.138 4.203 4.340 0.002 0.000 0.220 1529 L C 1.225 177.800 176.870 -0.492 0.000 1.133 1529 L CA 0.854 55.559 54.840 -0.225 0.000 0.798 1529 L CB -0.323 41.578 42.059 -0.264 0.000 0.922 1529 L HN 0.512 nan 8.230 nan 0.000 0.445 1530 Y N -1.074 119.241 120.300 0.026 0.000 2.636 1530 Y HA 0.263 4.814 4.550 0.001 0.000 0.260 1530 Y C 0.566 176.481 175.900 0.026 0.000 1.177 1530 Y CA -0.821 57.294 58.100 0.025 0.000 1.209 1530 Y CB 0.474 38.950 38.460 0.026 0.000 1.166 1530 Y HN -0.088 nan 8.280 nan 0.000 0.531 1531 I N 1.433 122.046 120.570 0.071 0.000 2.396 1531 I HA 0.127 4.298 4.170 0.002 0.000 0.289 1531 I C 0.599 176.733 176.117 0.030 0.000 1.056 1531 I CA -0.435 60.903 61.300 0.064 0.000 1.365 1531 I CB 0.709 38.742 38.000 0.055 0.000 1.407 1531 I HN 0.114 nan 8.210 nan 0.000 0.509 1532 R N 5.734 126.257 120.500 0.039 0.000 2.543 1532 R HA 0.080 4.421 4.340 0.002 0.000 0.277 1532 R C 0.499 176.804 176.300 0.008 0.000 1.074 1532 R CA 0.168 56.280 56.100 0.021 0.000 1.076 1532 R CB 0.308 30.625 30.300 0.029 0.000 0.993 1532 R HN 0.542 nan 8.270 nan 0.000 0.459 1533 E N 1.315 121.514 120.200 -0.001 0.000 2.586 1533 E HA -0.398 3.953 4.350 0.002 0.000 0.259 1533 E C 0.663 177.264 176.600 0.001 0.000 1.107 1533 E CA 0.937 57.335 56.400 -0.004 0.000 0.754 1533 E CB -1.033 28.662 29.700 -0.009 0.000 1.335 1533 E HN 0.727 nan 8.360 nan 0.000 0.411 1534 R N 0.995 121.494 120.500 -0.001 0.000 2.082 1534 R HA -0.155 4.186 4.340 0.002 0.000 0.234 1534 R C 2.416 178.724 176.300 0.013 0.000 1.136 1534 R CA 1.841 57.945 56.100 0.007 0.000 0.935 1534 R CB -0.305 29.990 30.300 -0.008 0.000 0.842 1534 R HN 0.335 nan 8.270 nan 0.000 0.430 1535 L N 0.348 121.573 121.223 0.003 0.000 2.012 1535 L HA -0.116 4.225 4.340 0.002 0.000 0.210 1535 L C -0.586 176.300 176.870 0.027 0.000 1.073 1535 L CA 1.389 56.235 54.840 0.010 0.000 0.748 1535 L CB -1.271 40.787 42.059 -0.002 0.000 0.891 1535 L HN 0.259 nan 8.230 nan 0.000 0.431 1536 P HA -0.189 nan 4.420 nan 0.000 0.215 1536 P C 1.295 178.638 177.300 0.071 0.000 1.153 1536 P CA 1.453 64.577 63.100 0.040 0.000 0.853 1536 P CB 0.034 31.745 31.700 0.018 0.000 0.788 1537 K N -1.138 119.292 120.400 0.051 0.000 2.057 1537 K HA -0.084 4.237 4.320 0.002 0.000 0.206 1537 K C 1.920 178.598 176.600 0.130 0.000 1.050 1537 K CA 0.975 57.306 56.287 0.073 0.000 0.935 1537 K CB -0.732 31.789 32.500 0.035 0.000 0.715 1537 K HN 0.032 nan 8.250 nan 0.000 0.439 1538 L N 1.608 122.884 121.223 0.088 0.000 2.017 1538 L HA -0.162 4.180 4.340 0.002 0.000 0.208 1538 L C 2.233 179.151 176.870 0.080 0.000 1.073 1538 L CA 1.662 56.550 54.840 0.081 0.000 0.745 1538 L CB -0.935 41.156 42.059 0.053 0.000 0.894 1538 L HN 0.173 nan 8.230 nan 0.000 0.432 1539 R N -1.795 118.749 120.500 0.075 0.000 2.091 1539 R HA -0.247 4.094 4.340 0.002 0.000 0.238 1539 R C 2.232 178.571 176.300 0.066 0.000 1.136 1539 R CA 1.644 57.777 56.100 0.055 0.000 0.959 1539 R CB -0.794 29.536 30.300 0.050 0.000 0.856 1539 R HN 0.307 nan 8.270 nan 0.000 0.437 1540 Y N 2.557 122.856 120.300 -0.003 0.000 2.128 1540 Y HA -0.270 4.281 4.550 0.002 0.000 0.284 1540 Y C 1.794 177.689 175.900 -0.008 0.000 1.154 1540 Y CA 1.869 59.965 58.100 -0.006 0.000 1.149 1540 Y CB -0.182 38.278 38.460 -0.001 0.000 0.976 1540 Y HN 0.037 nan 8.280 nan 0.000 0.505 1541 D N 0.174 120.651 120.400 0.128 0.000 2.117 1541 D HA -0.197 4.444 4.640 0.002 0.000 0.197 1541 D C 2.070 178.347 176.300 -0.040 0.000 0.987 1541 D CA 1.448 55.478 54.000 0.050 0.000 0.829 1541 D CB -0.400 40.468 40.800 0.114 0.000 0.961 1541 D HN 0.373 nan 8.370 nan 0.000 0.460 1542 K N 0.490 120.876 120.400 -0.025 0.000 2.044 1542 K HA -0.207 4.115 4.320 0.002 0.000 0.210 1542 K C 2.101 178.638 176.600 -0.104 0.000 1.049 1542 K CA 1.329 57.584 56.287 -0.053 0.000 0.927 1542 K CB 0.026 32.507 32.500 -0.033 0.000 0.713 1542 K HN 0.004 nan 8.250 nan 0.000 0.443 1543 Q N 0.869 120.587 119.800 -0.135 0.000 2.079 1543 Q HA -0.181 4.160 4.340 0.002 0.000 0.200 1543 Q C 2.166 178.036 176.000 -0.217 0.000 0.974 1543 Q CA 1.299 57.000 55.803 -0.170 0.000 0.840 1543 Q CB -0.217 28.409 28.738 -0.187 0.000 0.898 1543 Q HN 0.334 nan 8.270 nan 0.000 0.430 1544 L N 0.421 121.461 121.223 -0.306 0.000 2.046 1544 L HA -0.127 4.214 4.340 0.002 0.000 0.208 1544 L C 2.130 178.879 176.870 -0.203 0.000 1.077 1544 L CA 1.396 56.056 54.840 -0.301 0.000 0.747 1544 L CB -0.293 41.545 42.059 -0.369 0.000 0.896 1544 L HN 0.084 nan 8.230 nan 0.000 0.432 1545 V N -0.429 119.397 119.914 -0.148 0.000 3.649 1545 V HA 0.312 4.433 4.120 0.002 0.000 0.275 1545 V C 1.685 177.741 176.094 -0.065 0.000 1.281 1545 V CA 0.628 62.881 62.300 -0.077 0.000 1.143 1545 V CB -0.921 30.952 31.823 0.083 0.000 0.892 1545 V HN 0.635 nan 8.190 nan 0.000 0.441 1546 G N 0.662 109.397 108.800 -0.109 0.000 2.168 1546 G HA2 -0.275 3.686 3.960 0.002 0.000 0.257 1546 G HA3 -0.275 3.686 3.960 0.002 0.000 0.257 1546 G C 0.696 175.504 174.900 -0.154 0.000 0.997 1546 G CA 0.546 45.579 45.100 -0.113 0.000 0.708 1546 G HN 0.431 nan 8.290 nan 0.000 0.520 1547 V N 0.218 120.012 119.914 -0.199 0.000 3.380 1547 V HA -0.042 4.080 4.120 0.002 0.000 0.268 1547 V C 2.623 178.618 176.094 -0.165 0.000 1.168 1547 V CA 2.505 64.648 62.300 -0.260 0.000 1.156 1547 V CB 0.119 31.748 31.823 -0.322 0.000 0.785 1547 V HN 0.642 nan 8.190 nan 0.000 0.487 1548 T N -0.154 114.325 114.554 -0.124 0.000 2.812 1548 T HA -0.145 4.206 4.350 0.002 0.000 0.264 1548 T C 1.554 176.202 174.700 -0.086 0.000 1.042 1548 T CA 1.320 63.366 62.100 -0.090 0.000 1.140 1548 T CB -0.057 68.764 68.868 -0.078 0.000 0.870 1548 T HN 0.394 nan 8.240 nan 0.000 0.445 1549 E N 0.657 120.801 120.200 -0.093 0.000 2.485 1549 E HA 0.172 4.523 4.350 0.002 0.000 0.194 1549 E C 0.454 176.999 176.600 -0.092 0.000 1.098 1549 E CA 0.142 56.494 56.400 -0.081 0.000 0.878 1549 E CB 0.152 29.808 29.700 -0.074 0.000 0.939 1549 E HN 0.253 nan 8.360 nan 0.000 0.503 1550 R N -0.176 120.255 120.500 -0.116 0.000 2.905 1550 R HA 0.374 4.715 4.340 0.002 0.000 0.260 1550 R C -0.581 175.650 176.300 -0.115 0.000 1.086 1550 R CA -0.743 55.276 56.100 -0.134 0.000 0.978 1550 R CB 1.187 31.362 30.300 -0.208 0.000 1.215 1550 R HN -0.060 nan 8.270 nan 0.000 0.480 1551 E N 0.983 121.121 120.200 -0.103 0.000 2.171 1551 E HA 0.424 4.776 4.350 0.002 0.000 0.271 1551 E C -0.505 176.064 176.600 -0.051 0.000 0.916 1551 E CA -0.302 56.059 56.400 -0.065 0.000 0.774 1551 E CB 1.973 31.654 29.700 -0.031 0.000 1.128 1551 E HN 0.727 nan 8.360 nan 0.000 0.403 1552 S N 1.257 116.928 115.700 -0.049 0.000 2.790 1552 S HA 0.365 4.837 4.470 0.002 0.000 0.292 1552 S C -0.188 174.377 174.600 -0.059 0.000 1.197 1552 S CA -0.591 57.631 58.200 0.037 0.000 0.851 1552 S CB 0.193 63.403 63.200 0.018 0.000 1.217 1552 S HN 0.373 nan 8.310 nan 0.000 0.526 1553 Y N 0.508 120.961 120.300 0.256 0.000 2.466 1553 Y HA 0.362 4.913 4.550 0.002 0.000 0.272 1553 Y C 0.857 176.832 175.900 0.124 0.000 1.169 1553 Y CA -0.423 57.777 58.100 0.167 0.000 1.285 1553 Y CB -0.138 38.428 38.460 0.175 0.000 1.078 1553 Y HN 0.378 nan 8.280 nan 0.000 0.523 1554 V N 2.080 122.123 119.914 0.214 0.000 2.644 1554 V HA -0.137 3.984 4.120 0.002 0.000 0.305 1554 V C 1.152 177.302 176.094 0.094 0.000 1.053 1554 V CA 0.395 62.780 62.300 0.143 0.000 1.186 1554 V CB 0.748 32.614 31.823 0.073 0.000 0.895 1554 V HN 0.274 nan 8.190 nan 0.000 0.490 1555 K N 3.077 123.522 120.400 0.074 0.000 2.352 1555 K HA 0.287 4.608 4.320 0.002 0.000 0.194 1555 K C 0.881 177.492 176.600 0.019 0.000 1.038 1555 K CA 0.640 56.949 56.287 0.037 0.000 1.023 1555 K CB 0.195 32.700 32.500 0.009 0.000 0.840 1555 K HN 0.749 nan 8.250 nan 0.000 0.519 1556 A N 0.000 122.834 122.820 0.023 0.000 2.254 1556 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1556 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1556 A CB 0.000 19.015 19.000 0.026 0.000 0.831 1556 A HN 0.000 nan 8.150 nan 0.000 0.486