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 1nju_1_D DATA FIRST_RESID 1304 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAQXXXXXXL DATA SEQUENCE SVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRCDDVEQ XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXXSGDP 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 -0.028 0.000 2.045 1304 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1304 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 1305 E N 0.896 121.081 120.200 -0.025 0.000 2.057 1305 E HA -0.051 4.305 4.350 0.010 0.000 0.190 1305 E C 1.958 178.541 176.600 -0.029 0.000 0.969 1305 E CA 1.192 57.578 56.400 -0.024 0.000 0.812 1305 E CB -0.121 29.567 29.700 -0.020 0.000 0.777 1305 E HN 0.429 nan 8.360 nan 0.000 0.455 1306 Q N 0.487 120.268 119.800 -0.031 0.000 2.364 1306 Q HA -0.118 4.228 4.340 0.010 0.000 0.209 1306 Q C 1.447 177.421 176.000 -0.044 0.000 0.977 1306 Q CA 1.122 56.904 55.803 -0.036 0.000 0.885 1306 Q CB -0.060 28.657 28.738 -0.035 0.000 0.941 1306 Q HN 0.081 nan 8.270 nan 0.000 0.464 1307 Q N -0.124 119.650 119.800 -0.045 0.000 2.472 1307 Q HA 0.114 4.459 4.340 0.010 0.000 0.208 1307 Q C 1.175 177.142 176.000 -0.054 0.000 0.958 1307 Q CA 0.755 56.525 55.803 -0.054 0.000 0.932 1307 Q CB 0.464 29.171 28.738 -0.052 0.000 1.007 1307 Q HN 0.437 nan 8.270 nan 0.000 0.508 1308 S N 0.156 115.830 115.700 -0.044 0.000 2.492 1308 S HA 0.052 4.528 4.470 0.010 0.000 0.218 1308 S C 1.638 176.215 174.600 -0.039 0.000 1.016 1308 S CA 0.025 58.202 58.200 -0.039 0.000 0.916 1308 S CB 0.350 63.533 63.200 -0.028 0.000 0.791 1308 S HN 0.350 nan 8.310 nan 0.000 0.513 1309 Q N 0.880 120.655 119.800 -0.041 0.000 2.245 1309 Q HA 0.166 4.512 4.340 0.010 0.000 0.201 1309 Q C 2.321 178.288 176.000 -0.054 0.000 0.955 1309 Q CA 1.001 56.780 55.803 -0.041 0.000 0.870 1309 Q CB -0.187 28.526 28.738 -0.040 0.000 0.945 1309 Q HN 0.538 nan 8.270 nan 0.000 0.461 1310 A N 0.959 123.740 122.820 -0.065 0.000 1.897 1310 A HA -0.086 4.240 4.320 0.010 0.000 0.215 1310 A C 1.948 179.479 177.584 -0.088 0.000 1.181 1310 A CA 1.327 53.313 52.037 -0.084 0.000 0.620 1310 A CB -0.450 18.493 19.000 -0.094 0.000 0.821 1310 A HN 0.287 nan 8.150 nan 0.000 0.443 1311 V N -2.810 117.055 119.914 -0.081 0.000 3.350 1311 V HA 0.640 4.766 4.120 0.010 0.000 0.354 1311 V C 0.578 176.639 176.094 -0.056 0.000 1.257 1311 V CA -0.369 61.883 62.300 -0.081 0.000 1.323 1311 V CB -1.549 30.225 31.823 -0.081 0.000 1.201 1311 V HN 0.556 nan 8.190 nan 0.000 0.447 1312 A N 1.752 124.544 122.820 -0.047 0.000 2.279 1312 A HA 0.794 5.120 4.320 0.010 0.000 0.303 1312 A C -2.230 175.335 177.584 -0.031 0.000 1.108 1312 A CA -1.969 50.051 52.037 -0.028 0.000 0.830 1312 A CB 0.160 19.151 19.000 -0.015 0.000 1.106 1312 A HN 0.443 nan 8.150 nan 0.000 0.493 1313 P HA 0.128 nan 4.420 nan 0.000 0.261 1313 P C -0.680 176.565 177.300 -0.092 0.000 1.183 1313 P CA 0.406 63.446 63.100 -0.099 0.000 0.761 1313 P CB 0.395 32.014 31.700 -0.134 0.000 0.785 1314 V N 5.581 125.428 119.914 -0.112 0.000 2.483 1314 V HA 0.266 4.392 4.120 0.010 0.000 0.295 1314 V C -0.111 175.930 176.094 -0.089 0.000 1.035 1314 V CA -0.478 61.827 62.300 0.009 0.000 0.896 1314 V CB 0.821 32.693 31.823 0.081 0.000 0.986 1314 V HN 0.376 nan 8.190 nan 0.000 0.447 1315 Y N 2.813 123.151 120.300 0.063 0.000 2.361 1315 Y HA 0.649 5.205 4.550 0.009 0.000 0.332 1315 Y C 0.170 176.094 175.900 0.041 0.000 1.101 1315 Y CA -0.566 57.542 58.100 0.014 0.000 1.137 1315 Y CB 1.900 40.334 38.460 -0.044 0.000 1.207 1315 Y HN 0.393 nan 8.280 nan 0.000 0.463 1316 V N 2.362 122.303 119.914 0.046 0.000 2.656 1316 V HA 0.966 5.092 4.120 0.010 0.000 0.307 1316 V C -0.480 175.513 176.094 -0.167 0.000 1.051 1316 V CA -0.261 61.941 62.300 -0.163 0.000 0.893 1316 V CB 1.597 33.220 31.823 -0.335 0.000 0.999 1316 V HN 0.873 nan 8.190 nan 0.000 0.426 1317 G N 2.947 111.640 108.800 -0.178 0.000 2.660 1317 G HA2 0.886 4.852 3.960 0.010 0.000 0.294 1317 G HA3 0.886 4.852 3.960 0.010 0.000 0.294 1317 G C -0.454 174.206 174.900 -0.399 0.000 1.369 1317 G CA -0.232 44.674 45.100 -0.323 0.000 0.912 1317 G HN 1.619 nan 8.290 nan 0.000 0.479 1318 G N -1.088 107.059 108.800 -1.089 0.000 2.321 1318 G HA2 0.471 4.436 3.960 0.010 0.000 0.298 1318 G HA3 0.471 4.436 3.960 0.010 0.000 0.298 1318 G C -1.497 172.873 174.900 -0.883 0.000 1.385 1318 G CA -0.971 43.714 45.100 -0.692 0.000 0.856 1318 G HN 0.541 nan 8.290 nan 0.000 0.584 1319 F N 0.171 119.959 119.950 -0.270 0.000 2.399 1319 F HA 0.497 5.030 4.527 0.010 0.000 0.342 1319 F C 1.713 177.423 175.800 -0.150 0.000 1.106 1319 F CA -0.526 57.376 58.000 -0.163 0.000 1.196 1319 F CB 1.403 40.389 39.000 -0.024 0.000 1.163 1319 F HN 0.239 nan 8.300 nan 0.000 0.547 1320 L N 1.988 123.215 121.223 0.006 0.000 2.513 1320 L HA 0.431 4.777 4.340 0.010 0.000 0.222 1320 L C 0.448 177.366 176.870 0.080 0.000 1.096 1320 L CA 0.139 54.986 54.840 0.012 0.000 0.857 1320 L CB -0.095 41.942 42.059 -0.037 0.000 1.026 1320 L HN 0.686 nan 8.230 nan 0.000 0.469 1321 A N 0.117 122.993 122.820 0.094 0.000 2.594 1321 A HA 0.633 4.959 4.320 0.010 0.000 0.296 1321 A C -1.104 176.448 177.584 -0.053 0.000 1.056 1321 A CA -0.649 51.421 52.037 0.055 0.000 0.693 1321 A CB 1.295 20.346 19.000 0.085 0.000 1.278 1321 A HN 0.025 nan 8.150 nan 0.000 0.408 1322 R N 1.828 122.278 120.500 -0.082 0.000 2.337 1322 R HA 0.331 4.677 4.340 0.010 0.000 0.319 1322 R C -0.386 175.872 176.300 -0.070 0.000 0.954 1322 R CA -0.534 55.450 56.100 -0.192 0.000 0.840 1322 R CB 0.751 30.949 30.300 -0.169 0.000 1.164 1322 R HN 0.802 nan 8.270 nan 0.000 0.472 1323 Y N 1.426 121.750 120.300 0.040 0.000 2.256 1323 Y HA -0.263 4.291 4.550 0.007 0.000 0.288 1323 Y C 2.023 177.933 175.900 0.016 0.000 1.155 1323 Y CA 1.516 59.636 58.100 0.033 0.000 1.203 1323 Y CB -0.309 38.173 38.460 0.037 0.000 0.980 1323 Y HN 0.599 nan 8.280 nan 0.000 0.530 1324 D N -0.987 119.485 120.400 0.120 0.000 2.224 1324 D HA -0.100 4.546 4.640 0.010 0.000 0.205 1324 D C 0.405 176.743 176.300 0.064 0.000 0.965 1324 D CA 0.501 54.544 54.000 0.072 0.000 0.852 1324 D CB -0.446 40.370 40.800 0.027 0.000 0.947 1324 D HN 0.152 nan 8.370 nan 0.000 0.494 1325 Q N 0.300 120.137 119.800 0.061 0.000 2.293 1325 Q HA 0.311 4.657 4.340 0.010 0.000 0.251 1325 Q C -0.523 175.523 176.000 0.077 0.000 0.930 1325 Q CA -0.133 55.716 55.803 0.075 0.000 0.893 1325 Q CB 1.633 30.422 28.738 0.085 0.000 1.215 1325 Q HN 0.083 nan 8.270 nan 0.000 0.425 1326 S N 3.719 119.459 115.700 0.066 0.000 2.438 1326 S HA 0.461 4.937 4.470 0.010 0.000 0.316 1326 S C -2.000 172.629 174.600 0.048 0.000 1.084 1326 S CA -1.300 56.933 58.200 0.055 0.000 1.107 1326 S CB 0.493 63.718 63.200 0.041 0.000 0.981 1326 S HN 0.355 nan 8.310 nan 0.000 0.466 1327 P HA 0.148 nan 4.420 nan 0.000 0.271 1327 P C -0.275 177.043 177.300 0.030 0.000 1.233 1327 P CA -0.091 63.037 63.100 0.046 0.000 0.795 1327 P CB 0.462 32.194 31.700 0.054 0.000 0.936 1328 D N -1.613 118.802 120.400 0.024 0.000 2.349 1328 D HA 0.053 4.698 4.640 0.010 0.000 0.214 1328 D C -0.050 176.261 176.300 0.018 0.000 1.063 1328 D CA 0.390 54.398 54.000 0.014 0.000 0.847 1328 D CB 0.133 40.936 40.800 0.005 0.000 0.933 1328 D HN 0.498 nan 8.370 nan 0.000 0.513 1329 E N -0.534 119.682 120.200 0.026 0.000 2.308 1329 E HA 0.585 4.940 4.350 0.010 0.000 0.275 1329 E C 0.103 176.723 176.600 0.032 0.000 0.890 1329 E CA -0.744 55.672 56.400 0.026 0.000 0.754 1329 E CB 2.290 32.007 29.700 0.027 0.000 1.207 1329 E HN -0.054 nan 8.360 nan 0.000 0.426 1330 A N 2.982 125.819 122.820 0.028 0.000 1.873 1330 A HA -0.302 4.024 4.320 0.010 0.000 0.218 1330 A C 1.859 179.466 177.584 0.039 0.000 1.193 1330 A CA 2.312 54.367 52.037 0.030 0.000 0.629 1330 A CB -0.797 18.218 19.000 0.024 0.000 0.826 1330 A HN 0.849 nan 8.150 nan 0.000 0.447 1331 E N 0.011 120.234 120.200 0.039 0.000 2.333 1331 E HA -0.165 4.191 4.350 0.010 0.000 0.200 1331 E C 1.492 178.131 176.600 0.064 0.000 1.010 1331 E CA 1.321 57.750 56.400 0.048 0.000 0.841 1331 E CB -0.489 29.233 29.700 0.037 0.000 0.757 1331 E HN 0.635 nan 8.360 nan 0.000 0.508 1332 L N 0.595 121.855 121.223 0.062 0.000 2.558 1332 L HA 0.102 4.448 4.340 0.010 0.000 0.225 1332 L C 0.770 177.693 176.870 0.088 0.000 1.128 1332 L CA -0.499 54.388 54.840 0.078 0.000 0.868 1332 L CB 0.003 42.103 42.059 0.070 0.000 1.006 1332 L HN 0.246 nan 8.230 nan 0.000 0.454 1333 L N 1.815 123.081 121.223 0.072 0.000 2.584 1333 L HA -0.001 4.345 4.340 0.010 0.000 0.272 1333 L C -0.347 176.565 176.870 0.071 0.000 1.195 1333 L CA 0.785 55.663 54.840 0.064 0.000 0.920 1333 L CB 0.665 42.749 42.059 0.041 0.000 1.173 1333 L HN 0.020 nan 8.230 nan 0.000 0.489 1334 L N 7.891 129.166 121.223 0.086 0.000 2.490 1334 L HA 0.477 4.823 4.340 0.010 0.000 0.261 1334 L C -2.360 174.583 176.870 0.122 0.000 1.232 1334 L CA -0.967 53.925 54.840 0.088 0.000 0.892 1334 L CB 1.211 43.379 42.059 0.181 0.000 1.085 1334 L HN 0.431 nan 8.230 nan 0.000 0.491 1335 P HA 0.320 nan 4.420 nan 0.000 0.274 1335 P C 0.504 177.693 177.300 -0.185 0.000 1.246 1335 P CA -0.507 62.568 63.100 -0.041 0.000 0.795 1335 P CB 0.839 32.485 31.700 -0.090 0.000 1.006 1336 R N 2.261 122.428 120.500 -0.556 0.000 2.112 1336 R HA -0.225 4.121 4.340 0.010 0.000 0.242 1336 R C 1.651 177.738 176.300 -0.354 0.000 1.137 1336 R CA 2.623 58.190 56.100 -0.887 0.000 0.944 1336 R CB -1.187 28.523 30.300 -0.983 0.000 0.857 1336 R HN 0.625 nan 8.270 nan 0.000 0.435 1337 D N -0.365 119.881 120.400 -0.257 0.000 2.104 1337 D HA -0.157 4.488 4.640 0.010 0.000 0.194 1337 D C 1.886 178.096 176.300 -0.150 0.000 0.994 1337 D CA 1.726 55.626 54.000 -0.167 0.000 0.830 1337 D CB -0.658 40.055 40.800 -0.144 0.000 0.959 1337 D HN 0.265 nan 8.370 nan 0.000 0.452 1338 V N 1.172 120.947 119.914 -0.232 0.000 2.332 1338 V HA -0.236 3.890 4.120 0.010 0.000 0.248 1338 V C 2.988 178.811 176.094 -0.452 0.000 1.055 1338 V CA 1.432 63.469 62.300 -0.438 0.000 1.038 1338 V CB -0.449 30.994 31.823 -0.633 0.000 0.651 1338 V HN 0.122 nan 8.190 nan 0.000 0.450 1339 V N -0.338 119.474 119.914 -0.169 0.000 2.261 1339 V HA -0.211 3.915 4.120 0.010 0.000 0.246 1339 V C 2.589 178.824 176.094 0.234 0.000 1.047 1339 V CA 1.860 64.261 62.300 0.169 0.000 1.015 1339 V CB -0.750 31.264 31.823 0.319 0.000 0.642 1339 V HN 0.521 nan 8.190 nan 0.000 0.446 1340 E N -0.272 119.998 120.200 0.117 0.000 2.114 1340 E HA -0.296 4.060 4.350 0.010 0.000 0.199 1340 E C 2.082 178.810 176.600 0.213 0.000 1.008 1340 E CA 2.121 58.597 56.400 0.126 0.000 0.810 1340 E CB -0.509 29.202 29.700 0.020 0.000 0.739 1340 E HN 0.831 nan 8.360 nan 0.000 0.456 1341 H N -1.191 117.908 119.070 0.048 0.000 2.276 1341 H HA -0.138 4.423 4.556 0.009 0.000 0.301 1341 H C 1.926 177.426 175.328 0.287 0.000 1.073 1341 H CA 1.120 57.231 56.048 0.106 0.000 1.311 1341 H CB -0.000 29.752 29.762 -0.017 0.000 1.379 1341 H HN 0.146 nan 8.280 nan 0.000 0.494 1342 W N 0.914 122.255 121.300 0.069 0.000 2.305 1342 W HA -0.227 4.436 4.660 0.005 0.000 0.308 1342 W C 2.434 179.089 176.519 0.226 0.000 1.226 1342 W CA 0.407 57.711 57.345 -0.069 0.000 1.253 1342 W CB -0.952 28.303 29.460 -0.340 0.000 1.146 1342 W HN 0.320 nan 8.180 nan 0.000 0.507 1343 L N -0.714 120.900 121.223 0.652 0.000 2.042 1343 L HA -0.253 4.093 4.340 0.010 0.000 0.210 1343 L C 2.305 179.401 176.870 0.377 0.000 1.076 1343 L CA 2.281 57.427 54.840 0.510 0.000 0.749 1343 L CB -1.968 40.301 42.059 0.350 0.000 0.893 1343 L HN 0.108 nan 8.230 nan 0.000 0.432 1344 H N 0.334 119.554 119.070 0.249 0.000 2.290 1344 H HA -0.049 4.513 4.556 0.009 0.000 0.298 1344 H C 1.222 176.646 175.328 0.160 0.000 1.087 1344 H CA 1.367 57.529 56.048 0.190 0.000 1.291 1344 H CB 0.052 29.942 29.762 0.214 0.000 1.369 1344 H HN 0.252 nan 8.280 nan 0.000 0.492 1345 A N 0.682 123.584 122.820 0.137 0.000 3.118 1345 A HA 0.370 4.696 4.320 0.010 0.000 0.256 1345 A C -0.044 177.556 177.584 0.027 0.000 1.667 1345 A CA 0.017 52.059 52.037 0.008 0.000 1.338 1345 A CB -0.436 18.577 19.000 0.021 0.000 1.127 1345 A HN 0.597 nan 8.150 nan 0.000 0.634 1354 S N 0.416 116.146 115.700 0.049 0.000 2.426 1354 S HA -0.231 4.245 4.470 0.010 0.000 0.332 1354 S C 0.516 175.132 174.600 0.028 0.000 1.213 1354 S CA 2.356 60.576 58.200 0.033 0.000 1.436 1354 S CB -0.220 62.997 63.200 0.027 0.000 1.351 1354 S HN 0.351 nan 8.310 nan 0.000 0.474 1355 V N 2.227 122.159 119.914 0.029 0.000 2.318 1355 V HA 0.661 4.787 4.120 0.010 0.000 0.271 1355 V C 0.541 176.657 176.094 0.036 0.000 1.030 1355 V CA -0.409 61.903 62.300 0.020 0.000 0.844 1355 V CB 0.052 31.884 31.823 0.015 0.000 1.015 1355 V HN 0.724 nan 8.190 nan 0.000 0.460 1356 A N 6.359 129.198 122.820 0.032 0.000 2.581 1356 A HA 0.102 4.428 4.320 0.010 0.000 0.257 1356 A C 0.105 177.744 177.584 0.091 0.000 1.022 1356 A CA 0.089 52.174 52.037 0.080 0.000 0.812 1356 A CB -0.512 18.503 19.000 0.026 0.000 0.918 1356 A HN 0.718 nan 8.150 nan 0.000 0.516 1357 L N 5.825 127.110 121.223 0.103 0.000 2.461 1357 L HA 0.249 4.595 4.340 0.010 0.000 0.272 1357 L C -1.462 175.474 176.870 0.110 0.000 1.197 1357 L CA -0.753 54.147 54.840 0.100 0.000 0.836 1357 L CB -0.138 41.976 42.059 0.091 0.000 1.105 1357 L HN 0.524 nan 8.230 nan 0.000 0.477 1358 P HA 0.069 nan 4.420 nan 0.000 0.274 1358 P C -1.137 176.185 177.300 0.037 0.000 1.231 1358 P CA -0.369 62.767 63.100 0.060 0.000 0.790 1358 P CB 1.193 32.903 31.700 0.016 0.000 0.951 1359 L N 3.848 125.059 121.223 -0.020 0.000 2.316 1359 L HA 0.351 4.697 4.340 0.010 0.000 0.280 1359 L C -0.381 176.402 176.870 -0.146 0.000 1.006 1359 L CA -0.408 54.387 54.840 -0.075 0.000 0.836 1359 L CB 0.569 42.565 42.059 -0.105 0.000 1.221 1359 L HN 0.558 nan 8.230 nan 0.000 0.418 1360 N N 4.853 123.443 118.700 -0.183 0.000 2.577 1360 N HA 0.521 5.267 4.740 0.010 0.000 0.285 1360 N C -0.920 174.420 175.510 -0.283 0.000 1.309 1360 N CA -0.818 52.087 53.050 -0.242 0.000 0.798 1360 N CB 1.197 39.515 38.487 -0.282 0.000 1.463 1360 N HN 0.234 nan 8.380 nan 0.000 0.518 1361 I N 1.397 121.799 120.570 -0.280 0.000 2.325 1361 I HA 0.218 4.394 4.170 0.010 0.000 0.291 1361 I C 0.642 176.665 176.117 -0.156 0.000 1.019 1361 I CA -0.062 61.065 61.300 -0.288 0.000 1.302 1361 I CB -0.102 37.756 38.000 -0.236 0.000 1.401 1361 I HN 0.828 nan 8.210 nan 0.000 0.485 1362 N N 6.551 125.163 118.700 -0.147 0.000 2.702 1362 N HA -0.291 4.455 4.740 0.010 0.000 0.255 1362 N C 0.664 176.147 175.510 -0.046 0.000 0.983 1362 N CA 1.099 54.095 53.050 -0.090 0.000 0.768 1362 N CB -0.821 37.728 38.487 0.103 0.000 0.918 1362 N HN 0.779 nan 8.380 nan 0.000 0.540 1363 H N -3.465 115.645 119.070 0.067 0.000 3.641 1363 H HA -0.210 4.353 4.556 0.011 0.000 0.193 1363 H C -0.157 175.147 175.328 -0.040 0.000 1.013 1363 H CA 1.329 57.430 56.048 0.089 0.000 1.212 1363 H CB -1.550 28.318 29.762 0.177 0.000 1.089 1363 H HN 0.557 nan 8.280 nan 0.000 0.339 1364 D N 1.925 122.327 120.400 0.003 0.000 2.346 1364 D HA 0.053 4.699 4.640 0.010 0.000 0.260 1364 D C 0.772 177.001 176.300 -0.117 0.000 1.252 1364 D CA 0.000 53.980 54.000 -0.034 0.000 0.895 1364 D CB 0.462 41.244 40.800 -0.031 0.000 1.097 1364 D HN 0.101 nan 8.370 nan 0.000 0.489 1365 D N 1.719 122.056 120.400 -0.105 0.000 2.384 1365 D HA -0.124 4.522 4.640 0.010 0.000 0.222 1365 D C 1.738 177.960 176.300 -0.130 0.000 0.976 1365 D CA 1.085 55.006 54.000 -0.131 0.000 0.915 1365 D CB 0.144 40.896 40.800 -0.080 0.000 0.896 1365 D HN 0.554 nan 8.370 nan 0.000 0.523 1366 T N -3.420 111.048 114.554 -0.144 0.000 3.060 1366 T HA 0.314 4.670 4.350 0.010 0.000 0.249 1366 T C 1.170 175.669 174.700 -0.336 0.000 1.079 1366 T CA 0.096 62.079 62.100 -0.196 0.000 1.013 1366 T CB 0.379 69.138 68.868 -0.181 0.000 0.975 1366 T HN 0.008 nan 8.240 nan 0.000 0.518 1367 A N 1.499 124.157 122.820 -0.270 0.000 3.106 1367 A HA 0.654 4.980 4.320 0.010 0.000 0.306 1367 A C 0.163 177.723 177.584 -0.040 0.000 1.192 1367 A CA -0.540 51.337 52.037 -0.266 0.000 0.994 1367 A CB -0.227 18.705 19.000 -0.113 0.000 1.107 1367 A HN 0.356 nan 8.150 nan 0.000 0.585 1368 V N 1.376 121.274 119.914 -0.027 0.000 2.470 1368 V HA 0.104 4.230 4.120 0.010 0.000 0.276 1368 V C 1.432 177.574 176.094 0.081 0.000 1.040 1368 V CA 0.690 62.978 62.300 -0.020 0.000 1.008 1368 V CB 1.024 32.832 31.823 -0.025 0.000 0.990 1368 V HN 0.656 nan 8.190 nan 0.000 0.477 1369 V N 1.962 121.812 119.914 -0.107 0.000 3.645 1369 V HA 0.780 4.906 4.120 0.010 0.000 0.275 1369 V C 0.694 176.711 176.094 -0.128 0.000 1.356 1369 V CA 1.008 63.173 62.300 -0.224 0.000 1.051 1369 V CB 0.043 31.410 31.823 -0.760 0.000 0.828 1369 V HN 0.962 nan 8.190 nan 0.000 0.441 1370 G N 0.232 108.983 108.800 -0.082 0.000 2.474 1370 G HA2 0.504 4.470 3.960 0.010 0.000 0.234 1370 G HA3 0.504 4.470 3.960 0.010 0.000 0.234 1370 G C -1.240 173.689 174.900 0.048 0.000 1.204 1370 G CA 0.002 45.087 45.100 -0.023 0.000 0.939 1370 G HN 0.980 nan 8.290 nan 0.000 0.491 1371 H N -1.678 117.354 119.070 -0.063 0.000 2.990 1371 H HA 0.674 5.235 4.556 0.010 0.000 0.343 1371 H C -1.702 173.606 175.328 -0.033 0.000 1.270 1371 H CA -0.788 55.237 56.048 -0.037 0.000 1.118 1371 H CB 1.318 31.071 29.762 -0.016 0.000 1.861 1371 H HN 0.520 nan 8.280 nan 0.000 0.544 1372 V N 1.775 121.679 119.914 -0.016 0.000 2.385 1372 V HA 0.315 4.441 4.120 0.010 0.000 0.269 1372 V C 1.229 177.358 176.094 0.058 0.000 1.043 1372 V CA 0.389 62.651 62.300 -0.063 0.000 0.906 1372 V CB 0.371 32.178 31.823 -0.028 0.000 0.995 1372 V HN 0.974 nan 8.190 nan 0.000 0.467 1373 A N 4.394 127.212 122.820 -0.003 0.000 2.081 1373 A HA 0.709 5.035 4.320 0.010 0.000 0.214 1373 A C 1.021 178.707 177.584 0.170 0.000 1.158 1373 A CA 0.862 53.005 52.037 0.178 0.000 0.724 1373 A CB 0.202 19.341 19.000 0.231 0.000 0.826 1373 A HN 1.076 nan 8.150 nan 0.000 0.463 1374 A N -0.613 122.272 122.820 0.107 0.000 2.520 1374 A HA 0.767 5.092 4.320 0.010 0.000 0.298 1374 A C -0.884 176.701 177.584 0.001 0.000 1.051 1374 A CA -0.357 51.735 52.037 0.092 0.000 0.690 1374 A CB 1.008 20.127 19.000 0.198 0.000 1.281 1374 A HN 0.145 nan 8.150 nan 0.000 0.402 1375 M N 1.540 121.132 119.600 -0.012 0.000 2.271 1375 M HA 0.461 4.947 4.480 0.010 0.000 0.285 1375 M C -1.281 175.005 176.300 -0.022 0.000 1.059 1375 M CA -0.397 54.856 55.300 -0.077 0.000 0.940 1375 M CB 2.377 34.880 32.600 -0.161 0.000 1.636 1375 M HN 0.830 nan 8.290 nan 0.000 0.460 1376 Q N 1.598 121.397 119.800 -0.002 0.000 2.281 1376 Q HA 0.393 4.739 4.340 0.010 0.000 0.263 1376 Q C -1.333 174.702 176.000 0.059 0.000 0.989 1376 Q CA -0.145 55.679 55.803 0.035 0.000 0.852 1376 Q CB 2.461 31.221 28.738 0.037 0.000 1.337 1376 Q HN 0.678 nan 8.270 nan 0.000 0.418 1377 S N 2.935 118.697 115.700 0.104 0.000 2.499 1377 S HA 0.683 5.159 4.470 0.010 0.000 0.275 1377 S C -0.087 174.619 174.600 0.177 0.000 1.257 1377 S CA 0.008 58.326 58.200 0.197 0.000 1.050 1377 S CB -0.176 63.169 63.200 0.242 0.000 0.937 1377 S HN 0.612 nan 8.310 nan 0.000 0.490 1378 V N 3.969 124.015 119.914 0.219 0.000 3.182 1378 V HA 0.632 4.758 4.120 0.010 0.000 0.311 1378 V C 1.579 177.835 176.094 0.270 0.000 1.221 1378 V CA -1.026 61.379 62.300 0.176 0.000 1.060 1378 V CB 1.048 32.927 31.823 0.094 0.000 1.164 1378 V HN 0.897 nan 8.190 nan 0.000 0.466 1379 R N 0.000 120.612 120.500 0.187 0.000 2.119 1379 R HA -0.204 4.141 4.340 0.010 0.000 0.246 1379 R C 1.274 177.726 176.300 0.254 0.000 1.146 1379 R CA 2.922 59.133 56.100 0.186 0.000 0.962 1379 R CB -0.280 30.084 30.300 0.107 0.000 0.863 1379 R HN 0.964 nan 8.270 nan 0.000 0.442 1380 D N -1.590 118.927 120.400 0.195 0.000 2.360 1380 D HA 0.244 4.890 4.640 0.010 0.000 0.210 1380 D C 0.406 176.600 176.300 -0.178 0.000 1.047 1380 D CA 0.702 54.739 54.000 0.062 0.000 0.854 1380 D CB 1.248 41.989 40.800 -0.098 0.000 0.936 1380 D HN 0.466 nan 8.370 nan 0.000 0.514 1381 G N -0.089 108.532 108.800 -0.299 0.000 2.327 1381 G HA2 0.253 4.219 3.960 0.010 0.000 0.291 1381 G HA3 0.253 4.219 3.960 0.010 0.000 0.291 1381 G C -2.107 172.584 174.900 -0.349 0.000 1.290 1381 G CA -1.149 43.321 45.100 -1.051 0.000 0.857 1381 G HN 0.060 nan 8.290 nan 0.000 0.520 1382 L N 0.786 121.867 121.223 -0.237 0.000 2.281 1382 L HA 0.803 5.149 4.340 0.010 0.000 0.285 1382 L C -0.723 176.107 176.870 -0.067 0.000 1.074 1382 L CA -0.793 54.039 54.840 -0.014 0.000 0.817 1382 L CB 0.401 42.483 42.059 0.038 0.000 1.168 1382 L HN 0.508 nan 8.230 nan 0.000 0.434 1383 F N 6.078 125.811 119.950 -0.361 0.000 2.480 1383 F HA 0.642 5.175 4.527 0.010 0.000 0.329 1383 F C -0.113 175.451 175.800 -0.393 0.000 1.091 1383 F CA -0.607 57.010 58.000 -0.639 0.000 0.972 1383 F CB 1.124 39.543 39.000 -0.968 0.000 1.150 1383 F HN 0.772 nan 8.300 nan 0.000 0.467 1384 C N 7.301 125.964 119.300 -1.060 0.000 2.889 1384 C HA 0.845 5.311 4.460 0.010 0.000 0.307 1384 C C -2.016 172.514 174.990 -0.767 0.000 1.251 1384 C CA -0.944 57.696 59.018 -0.629 0.000 1.593 1384 C CB 1.411 28.902 27.740 -0.415 0.000 2.104 1384 C HN 0.912 nan 8.230 nan 0.000 0.476 1385 L N 3.278 124.321 121.223 -0.299 0.000 2.441 1385 L HA 0.798 5.144 4.340 0.010 0.000 0.270 1385 L C 0.060 176.883 176.870 -0.080 0.000 0.973 1385 L CA 0.518 55.273 54.840 -0.142 0.000 0.842 1385 L CB 0.973 43.112 42.059 0.133 0.000 1.239 1385 L HN 1.284 nan 8.230 nan 0.000 0.406 1386 G N 3.134 111.856 108.800 -0.129 0.000 2.818 1386 G HA2 0.721 4.687 3.960 0.010 0.000 0.286 1386 G HA3 0.721 4.687 3.960 0.010 0.000 0.286 1386 G C -1.279 173.484 174.900 -0.229 0.000 1.364 1386 G CA -0.461 44.523 45.100 -0.194 0.000 0.938 1386 G HN 0.792 nan 8.290 nan 0.000 0.490 1387 C N -0.695 118.360 119.300 -0.410 0.000 2.481 1387 C HA 0.700 5.166 4.460 0.010 0.000 0.324 1387 C C -0.173 174.622 174.990 -0.325 0.000 1.170 1387 C CA -1.033 57.695 59.018 -0.484 0.000 1.361 1387 C CB 0.620 27.887 27.740 -0.788 0.000 1.977 1387 C HN 0.517 nan 8.230 nan 0.000 0.459 1388 V N 3.771 123.559 119.914 -0.210 0.000 2.427 1388 V HA 0.407 4.533 4.120 0.010 0.000 0.268 1388 V C 1.382 177.412 176.094 -0.106 0.000 1.046 1388 V CA 1.185 63.423 62.300 -0.104 0.000 0.970 1388 V CB 0.903 32.743 31.823 0.028 0.000 1.001 1388 V HN 1.160 nan 8.190 nan 0.000 0.476 1389 T N -0.058 114.455 114.554 -0.069 0.000 2.989 1389 T HA 0.072 4.428 4.350 0.010 0.000 0.250 1389 T C 1.116 175.809 174.700 -0.012 0.000 0.981 1389 T CA 0.530 62.604 62.100 -0.043 0.000 0.980 1389 T CB 0.125 68.986 68.868 -0.012 0.000 1.133 1389 T HN 0.527 nan 8.240 nan 0.000 0.489 1390 S N 3.755 119.452 115.700 -0.004 0.000 2.998 1390 S HA 0.079 4.554 4.470 0.010 0.000 0.348 1390 S C -1.483 173.109 174.600 -0.014 0.000 1.210 1390 S CA -0.776 57.427 58.200 0.006 0.000 1.118 1390 S CB 0.521 63.718 63.200 -0.005 0.000 0.832 1390 S HN 0.205 nan 8.310 nan 0.000 0.516 1391 P HA -0.031 nan 4.420 nan 0.000 0.219 1391 P C 1.486 178.747 177.300 -0.065 0.000 1.150 1391 P CA 0.620 63.698 63.100 -0.037 0.000 0.814 1391 P CB 0.115 31.804 31.700 -0.018 0.000 0.787 1392 R N -1.225 119.252 120.500 -0.038 0.000 2.066 1392 R HA -0.144 4.202 4.340 0.010 0.000 0.232 1392 R C 2.121 178.292 176.300 -0.215 0.000 1.131 1392 R CA 1.357 57.435 56.100 -0.037 0.000 0.955 1392 R CB -0.909 29.474 30.300 0.139 0.000 0.851 1392 R HN 0.067 nan 8.270 nan 0.000 0.432 1393 F N 1.229 120.801 119.950 -0.630 0.000 2.051 1393 F HA -0.139 4.394 4.527 0.010 0.000 0.296 1393 F C 1.845 177.395 175.800 -0.418 0.000 1.122 1393 F CA 1.506 58.983 58.000 -0.872 0.000 1.201 1393 F CB -0.481 37.892 39.000 -1.045 0.000 0.978 1393 F HN -0.021 nan 8.300 nan 0.000 0.472 1394 L N 0.126 121.164 121.223 -0.307 0.000 2.081 1394 L HA -0.237 4.108 4.340 0.010 0.000 0.212 1394 L C 2.447 179.121 176.870 -0.326 0.000 1.080 1394 L CA 1.846 56.502 54.840 -0.307 0.000 0.754 1394 L CB -0.746 41.234 42.059 -0.130 0.000 0.893 1394 L HN 0.208 nan 8.230 nan 0.000 0.433 1395 E N 0.720 120.765 120.200 -0.258 0.000 2.106 1395 E HA -0.173 4.182 4.350 0.010 0.000 0.192 1395 E C 2.022 178.455 176.600 -0.279 0.000 0.984 1395 E CA 1.259 57.528 56.400 -0.218 0.000 0.806 1395 E CB -0.146 29.467 29.700 -0.144 0.000 0.750 1395 E HN 0.431 nan 8.360 nan 0.000 0.458 1396 I N -0.411 119.953 120.570 -0.343 0.000 2.142 1396 I HA -0.256 3.920 4.170 0.010 0.000 0.240 1396 I C 2.251 178.064 176.117 -0.507 0.000 1.078 1396 I CA 0.936 62.018 61.300 -0.364 0.000 1.343 1396 I CB -0.409 37.389 38.000 -0.336 0.000 1.046 1396 I HN 0.014 nan 8.210 nan 0.000 0.405 1397 V N 1.082 120.580 119.914 -0.694 0.000 2.324 1397 V HA -0.331 3.795 4.120 0.010 0.000 0.250 1397 V C 2.671 178.379 176.094 -0.645 0.000 1.060 1397 V CA 2.160 63.978 62.300 -0.804 0.000 1.042 1397 V CB -0.883 30.500 31.823 -0.734 0.000 0.650 1397 V HN 0.444 nan 8.190 nan 0.000 0.450 1398 R N 0.014 120.254 120.500 -0.432 0.000 2.073 1398 R HA -0.174 4.172 4.340 0.010 0.000 0.234 1398 R C 2.556 178.675 176.300 -0.302 0.000 1.134 1398 R CA 1.744 57.659 56.100 -0.308 0.000 0.952 1398 R CB -0.193 29.973 30.300 -0.223 0.000 0.850 1398 R HN 0.453 nan 8.270 nan 0.000 0.433 1399 R N -0.110 120.207 120.500 -0.305 0.000 2.073 1399 R HA -0.071 4.275 4.340 0.010 0.000 0.234 1399 R C 2.398 178.523 176.300 -0.292 0.000 1.134 1399 R CA 1.403 57.351 56.100 -0.252 0.000 0.952 1399 R CB -0.380 29.790 30.300 -0.218 0.000 0.850 1399 R HN 0.274 nan 8.270 nan 0.000 0.433 1400 A N 1.362 123.919 122.820 -0.439 0.000 1.902 1400 A HA -0.198 4.127 4.320 0.010 0.000 0.217 1400 A C 2.268 179.606 177.584 -0.410 0.000 1.181 1400 A CA 1.892 53.649 52.037 -0.468 0.000 0.623 1400 A CB -0.705 17.851 19.000 -0.740 0.000 0.818 1400 A HN 0.455 nan 8.150 nan 0.000 0.443 1401 S N 0.340 115.717 115.700 -0.538 0.000 2.387 1401 S HA -0.244 4.232 4.470 0.010 0.000 0.230 1401 S C 1.511 176.058 174.600 -0.089 0.000 1.035 1401 S CA 1.575 59.656 58.200 -0.198 0.000 1.014 1401 S CB -0.588 62.514 63.200 -0.164 0.000 0.836 1401 S HN 0.611 nan 8.310 nan 0.000 0.466 1402 E N 1.341 121.464 120.200 -0.128 0.000 2.265 1402 E HA -0.028 4.328 4.350 0.010 0.000 0.196 1402 E C 1.208 177.775 176.600 -0.055 0.000 0.996 1402 E CA 0.776 57.127 56.400 -0.082 0.000 0.832 1402 E CB -0.138 29.506 29.700 -0.093 0.000 0.756 1402 E HN 0.596 nan 8.360 nan 0.000 0.491 1403 K N 0.851 121.215 120.400 -0.059 0.000 2.437 1403 K HA 0.133 4.458 4.320 0.010 0.000 0.205 1403 K C 0.295 176.898 176.600 0.006 0.000 1.026 1403 K CA -0.048 56.221 56.287 -0.030 0.000 1.153 1403 K CB 0.777 33.251 32.500 -0.043 0.000 0.863 1403 K HN -0.146 nan 8.250 nan 0.000 0.502 1404 S N 1.303 117.020 115.700 0.029 0.000 2.438 1404 S HA 0.151 4.627 4.470 0.010 0.000 0.316 1404 S C 0.925 175.546 174.600 0.035 0.000 1.084 1404 S CA -0.463 57.773 58.200 0.060 0.000 1.107 1404 S CB 1.211 64.495 63.200 0.139 0.000 0.981 1404 S HN 0.065 nan 8.310 nan 0.000 0.466 1405 E N 3.253 123.466 120.200 0.022 0.000 2.268 1405 E HA -0.103 4.252 4.350 0.010 0.000 0.195 1405 E C 1.632 178.240 176.600 0.015 0.000 0.995 1405 E CA 0.643 57.051 56.400 0.014 0.000 0.836 1405 E CB -0.057 29.648 29.700 0.008 0.000 0.763 1405 E HN 0.766 nan 8.360 nan 0.000 0.491 1406 L N 0.089 121.321 121.223 0.016 0.000 2.017 1406 L HA -0.152 4.194 4.340 0.010 0.000 0.208 1406 L C 2.220 179.104 176.870 0.023 0.000 1.073 1406 L CA 1.296 56.142 54.840 0.011 0.000 0.745 1406 L CB -0.400 41.654 42.059 -0.008 0.000 0.894 1406 L HN -0.098 nan 8.230 nan 0.000 0.432 1407 V N -0.983 118.953 119.914 0.037 0.000 2.515 1407 V HA -0.212 3.914 4.120 0.010 0.000 0.250 1407 V C 2.559 178.673 176.094 0.033 0.000 1.058 1407 V CA 1.661 63.988 62.300 0.046 0.000 1.064 1407 V CB -0.737 31.126 31.823 0.066 0.000 0.675 1407 V HN 0.478 nan 8.190 nan 0.000 0.461 1408 S N -0.286 115.428 115.700 0.023 0.000 2.368 1408 S HA -0.147 4.329 4.470 0.010 0.000 0.224 1408 S C 2.081 176.692 174.600 0.018 0.000 1.029 1408 S CA 1.169 59.378 58.200 0.015 0.000 0.988 1408 S CB -0.310 62.895 63.200 0.009 0.000 0.838 1408 S HN 0.527 nan 8.310 nan 0.000 0.462 1409 R N 0.943 121.454 120.500 0.019 0.000 2.211 1409 R HA -0.000 4.346 4.340 0.010 0.000 0.240 1409 R C 1.426 177.743 176.300 0.028 0.000 1.144 1409 R CA 0.561 56.672 56.100 0.019 0.000 0.992 1409 R CB -0.740 29.569 30.300 0.016 0.000 0.869 1409 R HN 0.482 nan 8.270 nan 0.000 0.462 1410 G N 0.767 109.590 108.800 0.039 0.000 2.804 1410 G HA2 -0.247 3.718 3.960 0.010 0.000 0.230 1410 G HA3 -0.247 3.718 3.960 0.010 0.000 0.230 1410 G C -2.361 172.584 174.900 0.076 0.000 1.386 1410 G CA -0.491 44.645 45.100 0.060 0.000 0.875 1410 G HN 0.126 nan 8.290 nan 0.000 0.557 1411 P HA 0.527 nan 4.420 nan 0.000 0.289 1411 P C 0.267 177.577 177.300 0.017 0.000 1.299 1411 P CA -0.447 62.702 63.100 0.081 0.000 0.766 1411 P CB 0.583 32.347 31.700 0.106 0.000 1.226 1412 V N -0.124 119.775 119.914 -0.025 0.000 2.953 1412 V HA 0.008 4.133 4.120 0.010 0.000 0.304 1412 V C 1.995 178.073 176.094 -0.028 0.000 1.073 1412 V CA 0.403 62.687 62.300 -0.026 0.000 1.064 1412 V CB 0.166 31.968 31.823 -0.035 0.000 1.047 1412 V HN 0.757 nan 8.190 nan 0.000 0.478 1413 S N 3.080 118.770 115.700 -0.017 0.000 2.498 1413 S HA -0.259 4.217 4.470 0.010 0.000 0.391 1413 S C 0.066 174.659 174.600 -0.011 0.000 1.216 1413 S CA 2.696 60.889 58.200 -0.012 0.000 1.870 1413 S CB -1.427 61.765 63.200 -0.012 0.000 1.585 1413 S HN 0.990 nan 8.310 nan 0.000 0.491 1414 P HA 0.345 nan 4.420 nan 0.000 0.252 1414 P C 0.091 177.382 177.300 -0.014 0.000 1.211 1414 P CA 0.107 63.203 63.100 -0.008 0.000 0.824 1414 P CB 0.007 31.707 31.700 0.001 0.000 1.077 1415 L N 1.690 122.888 121.223 -0.041 0.000 2.461 1415 L HA 0.072 4.417 4.340 0.010 0.000 0.272 1415 L C 1.027 177.895 176.870 -0.003 0.000 1.197 1415 L CA -0.245 54.553 54.840 -0.070 0.000 0.836 1415 L CB 0.212 42.117 42.059 -0.257 0.000 1.105 1415 L HN 0.106 nan 8.230 nan 0.000 0.477 1416 Q N 2.650 122.470 119.800 0.033 0.000 2.293 1416 Q HA 0.404 4.750 4.340 0.010 0.000 0.251 1416 Q C -2.506 173.575 176.000 0.134 0.000 0.930 1416 Q CA -2.015 53.822 55.803 0.057 0.000 0.893 1416 Q CB 0.336 29.087 28.738 0.022 0.000 1.215 1416 Q HN 0.293 nan 8.270 nan 0.000 0.425 1417 P HA -0.030 nan 4.420 nan 0.000 0.266 1417 P C -1.049 176.277 177.300 0.044 0.000 1.195 1417 P CA 0.406 63.564 63.100 0.097 0.000 0.768 1417 P CB 0.424 32.151 31.700 0.045 0.000 0.838 1418 D N 2.672 123.070 120.400 -0.004 0.000 2.411 1418 D HA 0.045 4.691 4.640 0.010 0.000 0.239 1418 D C 0.704 176.922 176.300 -0.138 0.000 1.307 1418 D CA -0.353 53.565 54.000 -0.137 0.000 0.930 1418 D CB 0.571 41.163 40.800 -0.345 0.000 1.395 1418 D HN -0.005 nan 8.370 nan 0.000 0.536 1419 K N 0.743 121.094 120.400 -0.082 0.000 2.001 1419 K HA -0.140 4.186 4.320 0.010 0.000 0.223 1419 K C 1.823 178.383 176.600 -0.068 0.000 1.055 1419 K CA 1.344 57.594 56.287 -0.061 0.000 0.965 1419 K CB -0.698 31.758 32.500 -0.073 0.000 0.730 1419 K HN 0.274 nan 8.250 nan 0.000 0.449 1420 V N 1.474 121.323 119.914 -0.108 0.000 2.252 1420 V HA -0.238 3.888 4.120 0.010 0.000 0.249 1420 V C 2.625 178.653 176.094 -0.109 0.000 1.056 1420 V CA 1.860 64.093 62.300 -0.111 0.000 1.022 1420 V CB -0.533 31.210 31.823 -0.133 0.000 0.641 1420 V HN 0.065 nan 8.190 nan 0.000 0.445 1421 V N -0.305 119.496 119.914 -0.188 0.000 2.407 1421 V HA -0.275 3.851 4.120 0.010 0.000 0.248 1421 V C 2.391 178.349 176.094 -0.227 0.000 1.055 1421 V CA 2.128 64.279 62.300 -0.248 0.000 1.049 1421 V CB -0.709 30.836 31.823 -0.464 0.000 0.662 1421 V HN 0.629 nan 8.190 nan 0.000 0.455 1422 E N -0.621 119.468 120.200 -0.184 0.000 2.047 1422 E HA -0.215 4.141 4.350 0.010 0.000 0.191 1422 E C 2.055 178.629 176.600 -0.044 0.000 0.987 1422 E CA 1.436 57.807 56.400 -0.047 0.000 0.799 1422 E CB -0.243 29.471 29.700 0.022 0.000 0.752 1422 E HN 0.605 nan 8.360 nan 0.000 0.449 1423 F N 1.693 121.555 119.950 -0.147 0.000 2.126 1423 F HA -0.214 4.320 4.527 0.011 0.000 0.299 1423 F C 1.925 177.617 175.800 -0.180 0.000 1.096 1423 F CA 1.369 59.280 58.000 -0.148 0.000 1.255 1423 F CB -0.087 38.818 39.000 -0.158 0.000 0.997 1423 F HN -0.079 nan 8.300 nan 0.000 0.479 1424 L N -0.813 120.315 121.223 -0.158 0.000 2.093 1424 L HA -0.216 4.130 4.340 0.010 0.000 0.208 1424 L C 2.473 179.013 176.870 -0.550 0.000 1.085 1424 L CA 1.355 55.964 54.840 -0.385 0.000 0.755 1424 L CB -0.994 40.609 42.059 -0.760 0.000 0.904 1424 L HN 0.069 nan 8.230 nan 0.000 0.435 1425 S N 0.106 115.591 115.700 -0.358 0.000 2.382 1425 S HA -0.108 4.368 4.470 0.010 0.000 0.228 1425 S C 1.963 176.568 174.600 0.010 0.000 1.027 1425 S CA 1.274 59.514 58.200 0.067 0.000 0.991 1425 S CB -0.426 62.895 63.200 0.201 0.000 0.823 1425 S HN 0.615 nan 8.310 nan 0.000 0.469 1426 G N 0.744 109.446 108.800 -0.164 0.000 2.408 1426 G HA2 -0.039 3.927 3.960 0.010 0.000 0.213 1426 G HA3 -0.039 3.927 3.960 0.010 0.000 0.213 1426 G C 1.539 176.235 174.900 -0.341 0.000 1.177 1426 G CA 0.618 45.592 45.100 -0.210 0.000 0.802 1426 G HN 0.503 nan 8.290 nan 0.000 0.533 1427 S N -0.228 115.087 115.700 -0.642 0.000 2.371 1427 S HA 0.019 4.494 4.470 0.010 0.000 0.224 1427 S C 0.582 174.682 174.600 -0.832 0.000 1.029 1427 S CA 0.663 58.327 58.200 -0.893 0.000 0.978 1427 S CB -0.241 62.094 63.200 -1.441 0.000 0.833 1427 S HN 0.453 nan 8.310 nan 0.000 0.466 1428 Y N 0.327 120.597 120.300 -0.050 0.000 2.635 1428 Y HA 0.557 5.112 4.550 0.008 0.000 0.373 1428 Y C 1.113 177.138 175.900 0.208 0.000 1.000 1428 Y CA -0.664 57.495 58.100 0.098 0.000 1.219 1428 Y CB -0.105 38.454 38.460 0.165 0.000 1.294 1428 Y HN 0.167 nan 8.280 nan 0.000 0.612 1429 A N 0.459 123.394 122.820 0.191 0.000 2.225 1429 A HA 0.173 4.499 4.320 0.010 0.000 0.215 1429 A C 1.390 179.086 177.584 0.188 0.000 1.164 1429 A CA 1.223 53.381 52.037 0.202 0.000 0.710 1429 A CB -0.433 18.631 19.000 0.106 0.000 0.780 1429 A HN 0.604 nan 8.150 nan 0.000 0.473 1430 G N -1.585 107.327 108.800 0.187 0.000 2.569 1430 G HA2 0.573 4.539 3.960 0.010 0.000 0.300 1430 G HA3 0.573 4.539 3.960 0.010 0.000 0.300 1430 G C -0.923 174.047 174.900 0.115 0.000 1.269 1430 G CA -0.723 44.462 45.100 0.141 0.000 0.959 1430 G HN 0.150 nan 8.290 nan 0.000 0.478 1431 L N 0.431 121.699 121.223 0.076 0.000 2.342 1431 L HA 0.737 5.082 4.340 0.010 0.000 0.271 1431 L C -0.044 176.864 176.870 0.063 0.000 1.008 1431 L CA -0.930 53.930 54.840 0.033 0.000 0.818 1431 L CB 2.247 44.289 42.059 -0.028 0.000 1.296 1431 L HN 0.534 nan 8.230 nan 0.000 0.427 1432 S N 2.460 118.197 115.700 0.061 0.000 2.736 1432 S HA 0.479 4.955 4.470 0.010 0.000 0.285 1432 S C -0.974 173.716 174.600 0.149 0.000 1.163 1432 S CA -0.575 57.705 58.200 0.133 0.000 1.025 1432 S CB 1.261 64.595 63.200 0.225 0.000 1.030 1432 S HN 0.448 nan 8.310 nan 0.000 0.486 1433 L N 4.257 125.560 121.223 0.133 0.000 2.453 1433 L HA 0.709 5.055 4.340 0.010 0.000 0.261 1433 L C 0.094 177.023 176.870 0.098 0.000 1.179 1433 L CA 0.592 55.500 54.840 0.113 0.000 0.813 1433 L CB 1.621 43.767 42.059 0.145 0.000 1.110 1433 L HN 0.627 nan 8.230 nan 0.000 0.466 1434 S N 2.058 117.741 115.700 -0.028 0.000 2.653 1434 S HA 0.644 5.120 4.470 0.010 0.000 0.272 1434 S C -0.814 173.713 174.600 -0.121 0.000 1.221 1434 S CA -0.321 57.766 58.200 -0.189 0.000 1.149 1434 S CB -0.142 62.626 63.200 -0.720 0.000 1.029 1434 S HN 0.901 nan 8.310 nan 0.000 0.481 1435 S N 3.437 119.103 115.700 -0.056 0.000 2.689 1435 S HA 0.644 5.119 4.470 0.010 0.000 0.306 1435 S C -0.188 174.279 174.600 -0.223 0.000 1.104 1435 S CA -1.236 56.875 58.200 -0.148 0.000 0.973 1435 S CB 0.969 64.169 63.200 -0.001 0.000 1.121 1435 S HN 0.885 nan 8.310 nan 0.000 0.523 1436 R N 0.563 120.790 120.500 -0.456 0.000 2.489 1436 R HA 0.195 4.541 4.340 0.010 0.000 0.287 1436 R C 0.096 176.323 176.300 -0.121 0.000 1.053 1436 R CA -0.441 55.458 56.100 -0.335 0.000 1.036 1436 R CB 0.264 30.270 30.300 -0.491 0.000 0.966 1436 R HN 0.759 nan 8.270 nan 0.000 0.432 1437 R N 3.938 124.413 120.500 -0.041 0.000 2.763 1437 R HA -0.128 4.218 4.340 0.010 0.000 0.348 1437 R C -0.511 175.862 176.300 0.122 0.000 0.826 1437 R CA 0.143 56.267 56.100 0.040 0.000 1.109 1437 R CB -0.273 30.036 30.300 0.014 0.000 0.889 1437 R HN 0.737 nan 8.270 nan 0.000 0.402 1438 C N 6.279 125.709 119.300 0.216 0.000 2.669 1438 C HA 0.030 4.496 4.460 0.010 0.000 0.380 1438 C C -0.031 175.033 174.990 0.122 0.000 1.145 1438 C CA -0.584 58.584 59.018 0.250 0.000 1.349 1438 C CB -1.594 26.266 27.740 0.201 0.000 1.941 1438 C HN 0.712 nan 8.230 nan 0.000 0.559 1439 D N 3.461 123.925 120.400 0.107 0.000 2.390 1439 D HA 0.131 4.777 4.640 0.010 0.000 0.249 1439 D C 0.256 176.585 176.300 0.049 0.000 1.144 1439 D CA 0.353 54.391 54.000 0.064 0.000 0.880 1439 D CB 0.692 41.524 40.800 0.054 0.000 1.182 1439 D HN 0.577 nan 8.370 nan 0.000 0.451 1440 D N 0.871 121.292 120.400 0.034 0.000 2.478 1440 D HA -0.009 4.637 4.640 0.010 0.000 0.234 1440 D C 0.612 176.924 176.300 0.019 0.000 1.154 1440 D CA 0.345 54.358 54.000 0.022 0.000 0.874 1440 D CB 0.542 41.352 40.800 0.018 0.000 1.198 1440 D HN 0.182 nan 8.370 nan 0.000 0.455 1441 V N 0.610 120.531 119.914 0.012 0.000 5.175 1441 V HA -0.275 3.851 4.120 0.010 0.000 0.279 1441 V C 0.217 176.321 176.094 0.017 0.000 0.571 1441 V CA 1.591 63.897 62.300 0.010 0.000 0.694 1441 V CB -1.774 30.054 31.823 0.009 0.000 0.525 1441 V HN 0.770 nan 8.190 nan 0.000 1.093 1442 E N -0.842 119.371 120.200 0.023 0.000 2.403 1442 E HA 0.548 4.903 4.350 0.010 0.000 0.280 1442 E C -1.155 175.475 176.600 0.050 0.000 1.101 1442 E CA -0.710 55.712 56.400 0.038 0.000 0.856 1442 E CB 1.852 31.579 29.700 0.045 0.000 1.303 1442 E HN 0.414 nan 8.360 nan 0.000 0.441 1453 T N 2.605 117.053 114.554 -0.177 0.000 3.741 1453 T HA 0.352 4.707 4.350 0.010 0.000 0.242 1453 T C -2.159 172.332 174.700 -0.349 0.000 1.042 1453 T CA -0.608 61.382 62.100 -0.184 0.000 1.278 1453 T CB 1.026 69.822 68.868 -0.120 0.000 0.994 1453 T HN 0.030 nan 8.240 nan 0.000 0.594 1454 P HA 0.055 nan 4.420 nan 0.000 0.216 1454 P C -0.020 176.694 177.300 -0.976 0.000 1.153 1454 P CA 0.718 63.112 63.100 -1.177 0.000 0.848 1454 P CB 0.012 30.550 31.700 -1.936 0.000 0.787 1455 F N 0.216 119.988 119.950 -0.296 0.000 2.375 1455 F HA 0.260 4.792 4.527 0.008 0.000 0.362 1455 F C 1.708 177.434 175.800 -0.123 0.000 1.129 1455 F CA -0.543 57.363 58.000 -0.157 0.000 1.154 1455 F CB 0.401 39.376 39.000 -0.042 0.000 1.205 1455 F HN -0.206 nan 8.300 nan 0.000 0.513 1456 K N 3.537 123.929 120.400 -0.013 0.000 2.007 1456 K HA -0.038 4.288 4.320 0.010 0.000 0.206 1456 K C 0.207 176.868 176.600 0.101 0.000 1.047 1456 K CA 1.378 57.660 56.287 -0.009 0.000 0.937 1456 K CB 0.186 32.631 32.500 -0.091 0.000 0.718 1456 K HN 0.845 nan 8.250 nan 0.000 0.438 1457 H N -3.388 115.736 119.070 0.090 0.000 2.904 1457 H HA 0.290 4.852 4.556 0.010 0.000 0.290 1457 H C -1.682 173.686 175.328 0.066 0.000 1.437 1457 H CA -1.042 55.046 56.048 0.067 0.000 1.147 1457 H CB 0.776 30.566 29.762 0.047 0.000 1.824 1457 H HN -0.114 nan 8.280 nan 0.000 0.505 1458 V N 0.554 120.611 119.914 0.238 0.000 2.555 1458 V HA 0.705 4.831 4.120 0.010 0.000 0.302 1458 V C 0.115 176.284 176.094 0.125 0.000 1.038 1458 V CA -0.270 62.101 62.300 0.118 0.000 0.887 1458 V CB 1.098 32.920 31.823 -0.001 0.000 0.991 1458 V HN 0.966 nan 8.190 nan 0.000 0.434 1459 A N 5.050 127.882 122.820 0.021 0.000 2.343 1459 A HA 0.839 5.165 4.320 0.010 0.000 0.316 1459 A C -0.797 176.709 177.584 -0.130 0.000 1.104 1459 A CA -0.605 51.338 52.037 -0.157 0.000 0.768 1459 A CB 0.873 19.519 19.000 -0.591 0.000 1.213 1459 A HN 0.816 nan 8.150 nan 0.000 0.456 1460 L N 2.245 123.384 121.223 -0.140 0.000 2.331 1460 L HA 0.478 4.824 4.340 0.010 0.000 0.278 1460 L C 0.234 177.118 176.870 0.024 0.000 1.106 1460 L CA -0.302 54.514 54.840 -0.040 0.000 0.824 1460 L CB 0.505 42.491 42.059 -0.121 0.000 1.142 1460 L HN 0.959 nan 8.230 nan 0.000 0.443 1461 C N -0.123 119.292 119.300 0.190 0.000 3.323 1461 C HA 0.468 4.934 4.460 0.010 0.000 0.324 1461 C C 1.574 176.731 174.990 0.278 0.000 1.428 1461 C CA -0.175 58.997 59.018 0.257 0.000 1.368 1461 C CB 1.361 29.185 27.740 0.140 0.000 1.731 1461 C HN 0.860 nan 8.230 nan 0.000 0.455 1462 S N 0.299 116.119 115.700 0.200 0.000 2.382 1462 S HA 0.068 4.544 4.470 0.010 0.000 0.228 1462 S C 0.537 175.194 174.600 0.095 0.000 1.027 1462 S CA 1.435 59.690 58.200 0.091 0.000 0.991 1462 S CB -0.471 62.757 63.200 0.047 0.000 0.823 1462 S HN 2.288 nan 8.310 nan 0.000 0.469 1463 V N -0.132 119.850 119.914 0.113 0.000 2.966 1463 V HA 0.625 4.751 4.120 0.010 0.000 0.288 1463 V C -0.116 176.047 176.094 0.115 0.000 1.380 1463 V CA -0.296 62.067 62.300 0.105 0.000 0.966 1463 V CB 1.344 33.217 31.823 0.082 0.000 1.115 1463 V HN 0.507 nan 8.190 nan 0.000 0.436 1464 G N 3.829 112.698 108.800 0.116 0.000 2.572 1464 G HA2 0.443 4.409 3.960 0.010 0.000 0.261 1464 G HA3 0.443 4.409 3.960 0.010 0.000 0.261 1464 G C 0.286 175.252 174.900 0.110 0.000 1.197 1464 G CA -0.356 44.816 45.100 0.120 0.000 0.870 1464 G HN 0.951 nan 8.290 nan 0.000 0.548 1465 R N -0.717 119.850 120.500 0.111 0.000 2.200 1465 R HA 0.079 4.425 4.340 0.010 0.000 0.208 1465 R C 0.964 177.315 176.300 0.085 0.000 1.033 1465 R CA 0.402 56.556 56.100 0.091 0.000 1.000 1465 R CB 0.125 30.478 30.300 0.087 0.000 0.906 1465 R HN 0.340 nan 8.270 nan 0.000 0.462 1466 R N 1.389 121.947 120.500 0.098 0.000 2.265 1466 R HA 0.229 4.575 4.340 0.010 0.000 0.319 1466 R C -0.378 175.987 176.300 0.109 0.000 1.006 1466 R CA -0.667 55.491 56.100 0.097 0.000 0.880 1466 R CB 1.061 31.422 30.300 0.102 0.000 1.077 1466 R HN -0.076 nan 8.270 nan 0.000 0.454 1467 R N 0.886 121.458 120.500 0.120 0.000 2.590 1467 R HA 0.107 4.453 4.340 0.010 0.000 0.274 1467 R C 1.012 177.396 176.300 0.140 0.000 1.061 1467 R CA 0.711 56.917 56.100 0.178 0.000 1.081 1467 R CB 0.749 31.211 30.300 0.271 0.000 0.984 1467 R HN 1.040 nan 8.270 nan 0.000 0.448 1468 G N 0.834 109.708 108.800 0.124 0.000 2.176 1468 G HA2 -0.294 3.672 3.960 0.010 0.000 0.232 1468 G HA3 -0.294 3.672 3.960 0.010 0.000 0.232 1468 G C 0.450 175.419 174.900 0.115 0.000 0.986 1468 G CA 0.391 45.517 45.100 0.044 0.000 0.643 1468 G HN 0.633 nan 8.290 nan 0.000 0.522 1469 T N -0.553 114.081 114.554 0.133 0.000 3.327 1469 T HA 0.592 4.948 4.350 0.010 0.000 0.241 1469 T C 0.664 175.448 174.700 0.141 0.000 0.907 1469 T CA 0.009 62.195 62.100 0.142 0.000 0.931 1469 T CB 0.659 69.594 68.868 0.111 0.000 1.112 1469 T HN 0.908 nan 8.240 nan 0.000 0.589 1470 L N 2.520 123.849 121.223 0.176 0.000 2.455 1470 L HA 0.572 4.918 4.340 0.010 0.000 0.272 1470 L C 0.301 177.275 176.870 0.173 0.000 1.174 1470 L CA -0.237 54.701 54.840 0.164 0.000 0.869 1470 L CB -0.077 42.072 42.059 0.150 0.000 1.130 1470 L HN 0.432 nan 8.230 nan 0.000 0.474 1471 A N 5.647 128.531 122.820 0.106 0.000 2.309 1471 A HA 0.584 4.910 4.320 0.010 0.000 0.290 1471 A C -0.610 176.947 177.584 -0.046 0.000 1.206 1471 A CA -0.504 51.513 52.037 -0.033 0.000 0.850 1471 A CB 0.444 19.384 19.000 -0.100 0.000 1.118 1471 A HN 0.563 nan 8.150 nan 0.000 0.523 1472 V N 4.442 124.339 119.914 -0.029 0.000 2.347 1472 V HA 0.288 4.414 4.120 0.010 0.000 0.280 1472 V C -0.914 175.174 176.094 -0.009 0.000 1.021 1472 V CA -0.238 62.115 62.300 0.089 0.000 0.847 1472 V CB 0.276 32.242 31.823 0.237 0.000 0.990 1472 V HN 0.781 nan 8.190 nan 0.000 0.444 1473 Y N 2.658 123.128 120.300 0.284 0.000 2.352 1473 Y HA 0.817 5.372 4.550 0.009 0.000 0.326 1473 Y C 0.839 176.975 175.900 0.394 0.000 1.166 1473 Y CA -0.172 58.088 58.100 0.267 0.000 1.182 1473 Y CB 2.115 40.679 38.460 0.173 0.000 1.216 1473 Y HN 0.730 nan 8.280 nan 0.000 0.474 1474 G N 1.143 110.232 108.800 0.483 0.000 2.579 1474 G HA2 0.271 4.236 3.960 0.010 0.000 0.292 1474 G HA3 0.271 4.236 3.960 0.010 0.000 0.292 1474 G C -0.419 174.642 174.900 0.268 0.000 1.484 1474 G CA -0.943 44.411 45.100 0.423 0.000 0.813 1474 G HN 0.397 nan 8.290 nan 0.000 0.515 1475 R N -0.110 120.439 120.500 0.082 0.000 2.193 1475 R HA 0.078 4.424 4.340 0.010 0.000 0.213 1475 R C 0.115 176.447 176.300 0.053 0.000 1.055 1475 R CA 0.513 56.671 56.100 0.098 0.000 0.995 1475 R CB 0.277 30.557 30.300 -0.033 0.000 0.893 1475 R HN 0.606 nan 8.270 nan 0.000 0.459 1476 D N 0.890 121.262 120.400 -0.046 0.000 2.408 1476 D HA 0.134 4.779 4.640 0.010 0.000 0.243 1476 D C -1.814 174.305 176.300 -0.301 0.000 1.075 1476 D CA -2.179 51.677 54.000 -0.240 0.000 0.832 1476 D CB 2.639 43.383 40.800 -0.093 0.000 1.162 1476 D HN -0.168 nan 8.370 nan 0.000 0.515 1477 P HA -0.203 nan 4.420 nan 0.000 0.215 1477 P C 1.093 178.166 177.300 -0.378 0.000 1.157 1477 P CA 1.146 63.775 63.100 -0.786 0.000 0.874 1477 P CB 0.589 31.339 31.700 -1.584 0.000 0.790 1478 E N -0.847 119.165 120.200 -0.315 0.000 2.110 1478 E HA -0.188 4.167 4.350 0.010 0.000 0.193 1478 E C 1.948 178.581 176.600 0.054 0.000 0.988 1478 E CA 1.145 57.529 56.400 -0.026 0.000 0.804 1478 E CB -1.043 28.684 29.700 0.046 0.000 0.745 1478 E HN 0.217 nan 8.360 nan 0.000 0.458 1479 W N 0.416 121.666 121.300 -0.083 0.000 2.354 1479 W HA -0.216 4.449 4.660 0.010 0.000 0.315 1479 W C 2.262 178.806 176.519 0.042 0.000 1.206 1479 W CA 2.674 60.011 57.345 -0.014 0.000 1.290 1479 W CB -0.704 28.749 29.460 -0.012 0.000 1.152 1479 W HN 0.086 nan 8.180 nan 0.000 0.489 1480 V N -1.100 118.944 119.914 0.216 0.000 2.392 1480 V HA -0.293 3.833 4.120 0.010 0.000 0.249 1480 V C 1.862 178.044 176.094 0.145 0.000 1.059 1480 V CA 2.818 65.206 62.300 0.146 0.000 1.051 1480 V CB -1.588 30.402 31.823 0.278 0.000 0.658 1480 V HN 0.219 nan 8.190 nan 0.000 0.455 1481 T N -0.144 114.481 114.554 0.118 0.000 2.833 1481 T HA -0.125 4.231 4.350 0.010 0.000 0.269 1481 T C 1.894 176.633 174.700 0.066 0.000 1.054 1481 T CA 1.723 63.897 62.100 0.123 0.000 1.135 1481 T CB -0.327 68.573 68.868 0.053 0.000 0.869 1481 T HN 0.588 nan 8.240 nan 0.000 0.466 1482 Q N 0.517 120.270 119.800 -0.079 0.000 2.437 1482 Q HA 0.077 4.422 4.340 0.010 0.000 0.210 1482 Q C 2.165 178.027 176.000 -0.231 0.000 0.972 1482 Q CA 0.684 56.395 55.803 -0.154 0.000 0.903 1482 Q CB -0.169 28.439 28.738 -0.216 0.000 0.967 1482 Q HN 0.259 nan 8.270 nan 0.000 0.486 1483 R N -0.588 119.741 120.500 -0.285 0.000 2.193 1483 R HA 0.033 4.379 4.340 0.010 0.000 0.213 1483 R C -0.022 176.005 176.300 -0.455 0.000 1.055 1483 R CA 0.341 56.168 56.100 -0.454 0.000 0.995 1483 R CB 0.048 29.978 30.300 -0.617 0.000 0.893 1483 R HN 0.047 nan 8.270 nan 0.000 0.459 1484 F N 0.663 120.556 119.950 -0.095 0.000 2.335 1484 F HA 0.309 4.840 4.527 0.008 0.000 0.365 1484 F C -1.405 174.364 175.800 -0.052 0.000 1.122 1484 F CA -2.891 55.097 58.000 -0.019 0.000 1.151 1484 F CB 1.327 40.356 39.000 0.047 0.000 1.282 1484 F HN -0.097 nan 8.300 nan 0.000 0.513 1485 P HA -0.178 nan 4.420 nan 0.000 0.215 1485 P C 1.156 178.483 177.300 0.046 0.000 1.153 1485 P CA 1.382 64.492 63.100 0.015 0.000 0.853 1485 P CB 0.293 31.981 31.700 -0.020 0.000 0.788 1486 D N -0.368 120.091 120.400 0.098 0.000 2.158 1486 D HA -0.117 4.529 4.640 0.010 0.000 0.197 1486 D C 1.052 177.396 176.300 0.073 0.000 0.995 1486 D CA 0.797 54.855 54.000 0.098 0.000 0.846 1486 D CB -0.583 40.310 40.800 0.155 0.000 0.941 1486 D HN 0.222 nan 8.370 nan 0.000 0.456 1487 L N 0.848 122.096 121.223 0.040 0.000 2.482 1487 L HA 0.095 4.440 4.340 0.010 0.000 0.273 1487 L C 1.048 177.889 176.870 -0.049 0.000 1.228 1487 L CA 0.143 54.934 54.840 -0.082 0.000 0.827 1487 L CB 0.479 42.390 42.059 -0.246 0.000 1.099 1487 L HN 0.060 nan 8.230 nan 0.000 0.494 1488 T N -2.173 112.345 114.554 -0.059 0.000 2.916 1488 T HA 0.520 4.876 4.350 0.010 0.000 0.292 1488 T C 0.722 175.397 174.700 -0.041 0.000 1.055 1488 T CA -0.272 61.806 62.100 -0.036 0.000 1.009 1488 T CB 1.835 70.691 68.868 -0.021 0.000 1.118 1488 T HN 0.579 nan 8.240 nan 0.000 0.497 1489 A N 0.834 123.638 122.820 -0.026 0.000 2.032 1489 A HA 0.151 4.477 4.320 0.010 0.000 0.221 1489 A C 2.430 179.999 177.584 -0.025 0.000 1.165 1489 A CA 2.033 54.058 52.037 -0.020 0.000 0.645 1489 A CB -1.407 17.587 19.000 -0.010 0.000 0.807 1489 A HN 1.262 nan 8.150 nan 0.000 0.453 1490 A N -0.051 122.753 122.820 -0.027 0.000 1.872 1490 A HA -0.116 4.210 4.320 0.010 0.000 0.214 1490 A C 1.812 179.373 177.584 -0.038 0.000 1.187 1490 A CA 1.650 53.670 52.037 -0.027 0.000 0.614 1490 A CB -0.487 18.502 19.000 -0.019 0.000 0.826 1490 A HN 0.435 nan 8.150 nan 0.000 0.442 1491 D N -0.290 120.080 120.400 -0.050 0.000 2.117 1491 D HA -0.122 4.524 4.640 0.010 0.000 0.197 1491 D C 2.107 178.353 176.300 -0.090 0.000 0.987 1491 D CA 1.084 55.039 54.000 -0.075 0.000 0.829 1491 D CB -0.391 40.341 40.800 -0.112 0.000 0.961 1491 D HN 0.394 nan 8.370 nan 0.000 0.460 1492 R N 0.537 120.988 120.500 -0.083 0.000 2.159 1492 R HA -0.110 4.236 4.340 0.010 0.000 0.237 1492 R C 1.777 178.060 176.300 -0.029 0.000 1.131 1492 R CA 0.884 56.958 56.100 -0.042 0.000 0.982 1492 R CB -0.014 30.279 30.300 -0.013 0.000 0.868 1492 R HN 0.221 nan 8.270 nan 0.000 0.453 1493 D N -0.496 119.872 120.400 -0.052 0.000 2.123 1493 D HA -0.063 4.583 4.640 0.010 0.000 0.200 1493 D C 1.891 178.121 176.300 -0.115 0.000 0.976 1493 D CA 1.307 55.258 54.000 -0.082 0.000 0.831 1493 D CB -0.080 40.684 40.800 -0.060 0.000 0.974 1493 D HN 0.313 nan 8.370 nan 0.000 0.469 1494 G N 1.025 109.777 108.800 -0.080 0.000 2.442 1494 G HA2 -0.204 3.761 3.960 0.010 0.000 0.219 1494 G HA3 -0.204 3.761 3.960 0.010 0.000 0.219 1494 G C 1.883 176.723 174.900 -0.099 0.000 1.141 1494 G CA 0.444 45.501 45.100 -0.072 0.000 0.763 1494 G HN 0.253 nan 8.290 nan 0.000 0.554 1495 L N -0.685 120.487 121.223 -0.086 0.000 2.049 1495 L HA 0.099 4.445 4.340 0.010 0.000 0.203 1495 L C 2.866 179.476 176.870 -0.434 0.000 1.074 1495 L CA 0.917 55.723 54.840 -0.058 0.000 0.749 1495 L CB -0.454 41.688 42.059 0.138 0.000 0.907 1495 L HN 0.117 nan 8.230 nan 0.000 0.439 1496 R N 0.561 120.751 120.500 -0.517 0.000 2.139 1496 R HA -0.196 4.149 4.340 0.010 0.000 0.243 1496 R C 2.102 177.718 176.300 -1.139 0.000 1.145 1496 R CA 1.461 56.852 56.100 -1.183 0.000 0.976 1496 R CB -0.177 29.863 30.300 -0.434 0.000 0.866 1496 R HN 0.383 nan 8.270 nan 0.000 0.449 1497 A N -0.280 122.203 122.820 -0.563 0.000 2.167 1497 A HA -0.074 4.252 4.320 0.010 0.000 0.214 1497 A C 1.660 179.067 177.584 -0.296 0.000 1.151 1497 A CA 0.734 52.553 52.037 -0.363 0.000 0.735 1497 A CB 0.042 18.921 19.000 -0.201 0.000 0.802 1497 A HN 0.449 nan 8.150 nan 0.000 0.467 1498 Q N -1.044 118.567 119.800 -0.315 0.000 2.387 1498 Q HA 0.007 4.353 4.340 0.010 0.000 0.212 1498 Q C 1.488 177.496 176.000 0.014 0.000 0.925 1498 Q CA 0.425 56.160 55.803 -0.113 0.000 0.901 1498 Q CB -0.247 28.474 28.738 -0.027 0.000 1.020 1498 Q HN 1.034 nan 8.270 nan 0.000 0.545 1499 W N 2.236 123.578 121.300 0.070 0.000 3.392 1499 W HA 0.155 4.820 4.660 0.009 0.000 0.277 1499 W C 0.367 176.958 176.519 0.122 0.000 1.323 1499 W CA -0.425 56.983 57.345 0.105 0.000 1.616 1499 W CB -0.187 29.338 29.460 0.107 0.000 1.056 1499 W HN 0.071 nan 8.180 nan 0.000 0.745 1511 G N 2.434 111.238 108.800 0.008 0.000 2.615 1511 G HA2 -0.060 3.906 3.960 0.010 0.000 0.218 1511 G HA3 -0.060 3.906 3.960 0.010 0.000 0.218 1511 G C -1.027 173.889 174.900 0.027 0.000 1.339 1511 G CA 0.096 45.206 45.100 0.016 0.000 0.884 1511 G HN 0.910 nan 8.290 nan 0.000 0.559 1512 D N 1.581 122.005 120.400 0.040 0.000 2.339 1512 D HA 0.376 5.022 4.640 0.010 0.000 0.256 1512 D C -0.053 176.294 176.300 0.078 0.000 1.214 1512 D CA -1.012 53.027 54.000 0.065 0.000 0.877 1512 D CB 1.313 42.161 40.800 0.081 0.000 1.111 1512 D HN 0.175 nan 8.370 nan 0.000 0.478 1513 P HA -0.039 nan 4.420 nan 0.000 0.229 1513 P C 0.641 178.002 177.300 0.102 0.000 1.160 1513 P CA -0.115 63.025 63.100 0.067 0.000 0.777 1513 P CB 0.071 31.799 31.700 0.047 0.000 0.814 1514 F N 1.847 121.787 119.950 -0.016 0.000 2.502 1514 F HA 0.136 4.668 4.527 0.009 0.000 0.371 1514 F C 1.045 176.850 175.800 0.009 0.000 1.083 1514 F CA -0.382 57.613 58.000 -0.008 0.000 1.174 1514 F CB 0.527 39.546 39.000 0.032 0.000 1.096 1514 F HN -0.328 nan 8.300 nan 0.000 0.545 1515 R N 3.180 123.467 120.500 -0.355 0.000 2.700 1515 R HA 0.282 4.628 4.340 0.010 0.000 0.377 1515 R C -0.300 175.780 176.300 -0.367 0.000 1.130 1515 R CA -0.097 55.852 56.100 -0.251 0.000 1.055 1515 R CB 0.617 30.833 30.300 -0.140 0.000 1.387 1515 R HN 0.457 nan 8.270 nan 0.000 0.580 1516 S N -0.487 114.753 115.700 -0.765 0.000 2.795 1516 S HA 0.576 5.052 4.470 0.010 0.000 0.308 1516 S C -0.882 173.638 174.600 -0.133 0.000 1.098 1516 S CA -0.665 57.238 58.200 -0.495 0.000 0.934 1516 S CB 1.369 64.201 63.200 -0.614 0.000 1.300 1516 S HN 0.389 nan 8.310 nan 0.000 0.566 1517 D N -1.482 118.982 120.400 0.106 0.000 2.825 1517 D HA 0.318 4.964 4.640 0.010 0.000 0.327 1517 D C 0.744 177.167 176.300 0.205 0.000 1.277 1517 D CA -0.110 54.038 54.000 0.246 0.000 0.950 1517 D CB -0.108 40.814 40.800 0.204 0.000 1.438 1517 D HN 0.350 nan 8.370 nan 0.000 0.526 1518 S N -1.097 114.611 115.700 0.014 0.000 2.370 1518 S HA -0.270 4.206 4.470 0.010 0.000 0.226 1518 S C 1.786 176.347 174.600 -0.064 0.000 1.033 1518 S CA 1.053 59.191 58.200 -0.104 0.000 1.011 1518 S CB -1.109 61.895 63.200 -0.326 0.000 0.852 1518 S HN 0.529 nan 8.310 nan 0.000 0.457 1519 Y N 2.655 123.006 120.300 0.085 0.000 2.181 1519 Y HA 0.088 4.643 4.550 0.009 0.000 0.288 1519 Y C 3.007 178.958 175.900 0.085 0.000 1.146 1519 Y CA 0.514 58.656 58.100 0.070 0.000 1.164 1519 Y CB -1.333 37.156 38.460 0.048 0.000 0.982 1519 Y HN 0.396 nan 8.280 nan 0.000 0.515 1520 G N 0.117 109.066 108.800 0.250 0.000 2.418 1520 G HA2 -0.198 3.768 3.960 0.010 0.000 0.217 1520 G HA3 -0.198 3.768 3.960 0.010 0.000 0.217 1520 G C 1.630 176.649 174.900 0.197 0.000 1.158 1520 G CA 1.126 46.332 45.100 0.176 0.000 0.771 1520 G HN 0.363 nan 8.290 nan 0.000 0.545 1521 L N -0.154 121.214 121.223 0.243 0.000 2.109 1521 L HA 0.121 4.467 4.340 0.010 0.000 0.207 1521 L C 2.714 179.723 176.870 0.231 0.000 1.086 1521 L CA 0.361 55.377 54.840 0.293 0.000 0.760 1521 L CB -0.444 41.834 42.059 0.366 0.000 0.910 1521 L HN 0.168 nan 8.230 nan 0.000 0.437 1522 L N 0.048 121.378 121.223 0.179 0.000 2.141 1522 L HA -0.094 4.251 4.340 0.010 0.000 0.209 1522 L C 2.323 179.281 176.870 0.147 0.000 1.094 1522 L CA 1.332 56.260 54.840 0.148 0.000 0.763 1522 L CB -0.423 41.710 42.059 0.124 0.000 0.908 1522 L HN 0.278 nan 8.230 nan 0.000 0.437 1523 G N -0.574 108.319 108.800 0.155 0.000 2.394 1523 G HA2 -0.297 3.669 3.960 0.010 0.000 0.215 1523 G HA3 -0.297 3.669 3.960 0.010 0.000 0.215 1523 G C 1.357 176.335 174.900 0.131 0.000 1.165 1523 G CA 0.556 45.735 45.100 0.131 0.000 0.784 1523 G HN 0.423 nan 8.290 nan 0.000 0.535 1524 N N 1.093 119.885 118.700 0.153 0.000 2.453 1524 N HA -0.125 4.620 4.740 0.010 0.000 0.183 1524 N C 2.359 177.964 175.510 0.159 0.000 1.041 1524 N CA 1.385 54.532 53.050 0.162 0.000 0.900 1524 N CB -0.007 38.599 38.487 0.198 0.000 0.961 1524 N HN 0.382 nan 8.380 nan 0.000 0.443 1525 S N 0.344 116.132 115.700 0.147 0.000 2.371 1525 S HA -0.109 4.367 4.470 0.010 0.000 0.224 1525 S C 2.291 176.959 174.600 0.113 0.000 1.029 1525 S CA 1.435 59.701 58.200 0.110 0.000 0.978 1525 S CB -0.918 62.340 63.200 0.097 0.000 0.833 1525 S HN 0.170 nan 8.310 nan 0.000 0.466 1526 V N 0.408 120.405 119.914 0.139 0.000 2.594 1526 V HA -0.085 4.041 4.120 0.010 0.000 0.253 1526 V C 1.929 178.179 176.094 0.260 0.000 1.069 1526 V CA 2.048 64.466 62.300 0.197 0.000 1.082 1526 V CB -1.212 30.716 31.823 0.174 0.000 0.680 1526 V HN 0.225 nan 8.190 nan 0.000 0.469 1527 D N 1.678 122.189 120.400 0.185 0.000 2.144 1527 D HA -0.045 4.601 4.640 0.010 0.000 0.199 1527 D C 2.280 178.695 176.300 0.192 0.000 0.984 1527 D CA 1.969 56.080 54.000 0.184 0.000 0.834 1527 D CB -0.392 40.491 40.800 0.138 0.000 0.955 1527 D HN 0.594 nan 8.370 nan 0.000 0.465 1528 A N 0.380 123.284 122.820 0.140 0.000 1.969 1528 A HA -0.048 4.278 4.320 0.010 0.000 0.218 1528 A C 2.197 179.804 177.584 0.038 0.000 1.169 1528 A CA 0.543 52.633 52.037 0.088 0.000 0.635 1528 A CB -0.673 18.358 19.000 0.051 0.000 0.810 1528 A HN 0.218 nan 8.150 nan 0.000 0.445 1529 L N -1.971 119.270 121.223 0.029 0.000 2.450 1529 L HA -0.146 4.200 4.340 0.010 0.000 0.224 1529 L C 1.181 177.749 176.870 -0.504 0.000 1.149 1529 L CA 0.880 55.613 54.840 -0.179 0.000 0.816 1529 L CB -0.287 41.675 42.059 -0.161 0.000 0.932 1529 L HN 0.545 nan 8.230 nan 0.000 0.449 1530 Y N -1.499 118.816 120.300 0.026 0.000 2.612 1530 Y HA 0.253 4.807 4.550 0.006 0.000 0.250 1530 Y C 0.718 176.635 175.900 0.028 0.000 1.175 1530 Y CA -0.951 57.164 58.100 0.025 0.000 1.205 1530 Y CB 0.552 39.028 38.460 0.027 0.000 1.201 1530 Y HN -0.108 nan 8.280 nan 0.000 0.532 1531 I N 1.576 122.192 120.570 0.076 0.000 2.517 1531 I HA 0.037 4.213 4.170 0.010 0.000 0.285 1531 I C 0.660 176.797 176.117 0.034 0.000 1.106 1531 I CA -0.270 61.071 61.300 0.068 0.000 1.402 1531 I CB 0.333 38.368 38.000 0.059 0.000 1.399 1531 I HN 0.047 nan 8.210 nan 0.000 0.535 1532 R N 5.573 126.099 120.500 0.043 0.000 2.458 1532 R HA -0.003 4.343 4.340 0.010 0.000 0.303 1532 R C 0.432 176.739 176.300 0.011 0.000 1.013 1532 R CA 0.458 56.573 56.100 0.025 0.000 1.026 1532 R CB -0.393 29.924 30.300 0.030 0.000 0.948 1532 R HN 0.548 nan 8.270 nan 0.000 0.417 1533 E N 1.315 121.514 120.200 -0.002 0.000 2.360 1533 E HA -0.423 3.933 4.350 0.010 0.000 0.238 1533 E C 0.772 177.375 176.600 0.004 0.000 1.186 1533 E CA 0.803 57.201 56.400 -0.004 0.000 0.719 1533 E CB -0.609 29.087 29.700 -0.007 0.000 1.236 1533 E HN 0.626 nan 8.360 nan 0.000 0.386 1534 R N 0.544 121.045 120.500 0.001 0.000 2.112 1534 R HA -0.231 4.114 4.340 0.010 0.000 0.242 1534 R C 1.922 178.233 176.300 0.018 0.000 1.137 1534 R CA 1.934 58.041 56.100 0.012 0.000 0.944 1534 R CB -0.127 30.171 30.300 -0.003 0.000 0.857 1534 R HN 0.276 nan 8.270 nan 0.000 0.435 1535 L N 0.614 121.840 121.223 0.005 0.000 2.046 1535 L HA -0.038 4.308 4.340 0.010 0.000 0.208 1535 L C -0.767 176.120 176.870 0.030 0.000 1.077 1535 L CA 1.641 56.488 54.840 0.012 0.000 0.747 1535 L CB -1.497 40.561 42.059 -0.002 0.000 0.896 1535 L HN 0.147 nan 8.230 nan 0.000 0.432 1536 P HA -0.167 nan 4.420 nan 0.000 0.217 1536 P C 1.622 178.965 177.300 0.071 0.000 1.150 1536 P CA 1.438 64.561 63.100 0.037 0.000 0.832 1536 P CB 0.092 31.799 31.700 0.012 0.000 0.787 1537 K N -1.170 119.266 120.400 0.059 0.000 2.057 1537 K HA -0.098 4.228 4.320 0.010 0.000 0.206 1537 K C 1.883 178.575 176.600 0.153 0.000 1.050 1537 K CA 0.989 57.335 56.287 0.098 0.000 0.935 1537 K CB -0.735 31.802 32.500 0.062 0.000 0.715 1537 K HN 0.009 nan 8.250 nan 0.000 0.439 1538 L N 1.636 122.920 121.223 0.102 0.000 1.970 1538 L HA -0.196 4.150 4.340 0.010 0.000 0.212 1538 L C 2.194 179.118 176.870 0.091 0.000 1.071 1538 L CA 1.683 56.578 54.840 0.092 0.000 0.751 1538 L CB -0.850 41.247 42.059 0.063 0.000 0.889 1538 L HN 0.137 nan 8.230 nan 0.000 0.432 1539 R N -1.910 118.638 120.500 0.079 0.000 2.119 1539 R HA -0.280 4.066 4.340 0.010 0.000 0.246 1539 R C 2.227 178.575 176.300 0.080 0.000 1.146 1539 R CA 1.959 58.097 56.100 0.063 0.000 0.962 1539 R CB -0.847 29.488 30.300 0.058 0.000 0.863 1539 R HN 0.372 nan 8.270 nan 0.000 0.442 1540 Y N 2.298 122.601 120.300 0.005 0.000 2.145 1540 Y HA -0.228 4.332 4.550 0.017 0.000 0.286 1540 Y C 1.763 177.665 175.900 0.002 0.000 1.145 1540 Y CA 1.730 59.831 58.100 0.002 0.000 1.148 1540 Y CB -0.190 38.273 38.460 0.005 0.000 0.981 1540 Y HN 0.019 nan 8.280 nan 0.000 0.507 1541 D N 0.162 120.587 120.400 0.042 0.000 2.178 1541 D HA -0.178 4.468 4.640 0.010 0.000 0.201 1541 D C 2.019 178.269 176.300 -0.082 0.000 0.980 1541 D CA 1.349 55.328 54.000 -0.035 0.000 0.842 1541 D CB -0.263 40.589 40.800 0.087 0.000 0.948 1541 D HN 0.385 nan 8.370 nan 0.000 0.472 1542 K N 0.362 120.731 120.400 -0.050 0.000 2.026 1542 K HA -0.199 4.127 4.320 0.010 0.000 0.208 1542 K C 2.119 178.650 176.600 -0.115 0.000 1.048 1542 K CA 1.129 57.377 56.287 -0.065 0.000 0.929 1542 K CB 0.095 32.572 32.500 -0.037 0.000 0.713 1542 K HN -0.136 nan 8.250 nan 0.000 0.439 1543 Q N 0.601 120.315 119.800 -0.144 0.000 2.167 1543 Q HA -0.117 4.229 4.340 0.010 0.000 0.202 1543 Q C 1.840 177.706 176.000 -0.224 0.000 0.970 1543 Q CA 1.174 56.878 55.803 -0.165 0.000 0.855 1543 Q CB -0.144 28.500 28.738 -0.156 0.000 0.911 1543 Q HN 0.324 nan 8.270 nan 0.000 0.438 1544 L N -0.944 120.079 121.223 -0.334 0.000 2.044 1544 L HA -0.013 4.333 4.340 0.010 0.000 0.205 1544 L C 2.042 178.781 176.870 -0.217 0.000 1.075 1544 L CA 1.429 56.068 54.840 -0.336 0.000 0.747 1544 L CB -0.546 41.227 42.059 -0.477 0.000 0.903 1544 L HN 0.185 nan 8.230 nan 0.000 0.435 1545 V N -0.377 119.445 119.914 -0.155 0.000 3.541 1545 V HA 0.245 4.370 4.120 0.010 0.000 0.267 1545 V C 1.671 177.738 176.094 -0.044 0.000 1.213 1545 V CA 0.940 63.202 62.300 -0.064 0.000 1.149 1545 V CB -0.350 31.556 31.823 0.137 0.000 0.822 1545 V HN 0.799 nan 8.190 nan 0.000 0.462 1546 G N -0.469 108.267 108.800 -0.106 0.000 2.199 1546 G HA2 -0.276 3.690 3.960 0.010 0.000 0.254 1546 G HA3 -0.276 3.690 3.960 0.010 0.000 0.254 1546 G C 0.791 175.592 174.900 -0.165 0.000 0.982 1546 G CA 0.462 45.493 45.100 -0.115 0.000 0.632 1546 G HN 0.539 nan 8.290 nan 0.000 0.529 1547 V N 2.233 122.011 119.914 -0.226 0.000 3.284 1547 V HA -0.160 3.966 4.120 0.010 0.000 0.273 1547 V C 2.900 178.890 176.094 -0.173 0.000 1.178 1547 V CA 2.870 65.002 62.300 -0.280 0.000 1.177 1547 V CB -1.069 30.563 31.823 -0.318 0.000 0.793 1547 V HN 0.873 nan 8.190 nan 0.000 0.536 1548 T N -2.298 112.178 114.554 -0.130 0.000 2.809 1548 T HA -0.102 4.254 4.350 0.010 0.000 0.260 1548 T C 1.698 176.345 174.700 -0.088 0.000 1.039 1548 T CA 0.858 62.902 62.100 -0.093 0.000 1.141 1548 T CB -0.181 68.641 68.868 -0.077 0.000 0.869 1548 T HN 0.445 nan 8.240 nan 0.000 0.437 1549 E N 1.333 121.477 120.200 -0.093 0.000 2.051 1549 E HA 0.001 4.357 4.350 0.010 0.000 0.192 1549 E C 1.333 177.878 176.600 -0.092 0.000 0.991 1549 E CA 0.775 57.126 56.400 -0.081 0.000 0.799 1549 E CB -0.173 29.482 29.700 -0.076 0.000 0.748 1549 E HN 0.406 nan 8.360 nan 0.000 0.449 1550 R N 1.104 121.528 120.500 -0.127 0.000 2.747 1550 R HA 0.239 4.585 4.340 0.010 0.000 0.278 1550 R C 0.389 176.610 176.300 -0.131 0.000 1.153 1550 R CA -0.074 55.938 56.100 -0.147 0.000 1.206 1550 R CB 0.159 30.323 30.300 -0.226 0.000 1.161 1550 R HN 0.008 nan 8.270 nan 0.000 0.589 1551 E N -0.291 119.833 120.200 -0.127 0.000 2.248 1551 E HA 0.361 4.716 4.350 0.010 0.000 0.267 1551 E C -1.268 175.276 176.600 -0.094 0.000 0.877 1551 E CA -0.380 55.965 56.400 -0.091 0.000 0.759 1551 E CB 1.354 31.022 29.700 -0.053 0.000 1.182 1551 E HN 0.647 nan 8.360 nan 0.000 0.418 1552 S N 2.154 117.807 115.700 -0.078 0.000 2.880 1552 S HA 0.336 4.812 4.470 0.010 0.000 0.308 1552 S C -0.113 174.451 174.600 -0.060 0.000 1.195 1552 S CA -0.560 57.634 58.200 -0.011 0.000 0.866 1552 S CB 0.048 63.242 63.200 -0.009 0.000 1.254 1552 S HN 0.399 nan 8.310 nan 0.000 0.571 1553 Y N 0.592 121.037 120.300 0.240 0.000 2.490 1553 Y HA 0.336 4.891 4.550 0.009 0.000 0.281 1553 Y C 0.866 176.843 175.900 0.128 0.000 1.174 1553 Y CA -0.331 57.873 58.100 0.174 0.000 1.295 1553 Y CB -0.172 38.408 38.460 0.200 0.000 1.062 1553 Y HN 0.340 nan 8.280 nan 0.000 0.522 1554 V N 2.363 122.410 119.914 0.222 0.000 2.625 1554 V HA -0.169 3.957 4.120 0.010 0.000 0.305 1554 V C 1.115 177.268 176.094 0.099 0.000 1.055 1554 V CA 0.454 62.844 62.300 0.150 0.000 1.209 1554 V CB 0.511 32.380 31.823 0.078 0.000 0.877 1554 V HN 0.283 nan 8.190 nan 0.000 0.489 1555 K N 3.197 123.648 120.400 0.084 0.000 2.356 1555 K HA 0.296 4.622 4.320 0.010 0.000 0.195 1555 K C 0.854 177.468 176.600 0.023 0.000 1.037 1555 K CA 0.635 56.948 56.287 0.044 0.000 1.014 1555 K CB 0.205 32.715 32.500 0.018 0.000 0.815 1555 K HN 0.754 nan 8.250 nan 0.000 0.507 1556 A N 0.000 122.837 122.820 0.029 0.000 2.254 1556 A HA 0.000 4.326 4.320 0.010 0.000 0.244 1556 A CA 0.000 52.049 52.037 0.021 0.000 0.836 1556 A CB 0.000 19.019 19.000 0.031 0.000 0.831 1556 A HN 0.000 nan 8.150 nan 0.000 0.486