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 1nkk_1_D DATA FIRST_RESID 1304 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEARLL LPRDVVEHWL HAQXXXXXXX DATA SEQUENCE XVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRXXXXXX XXXXXXXXXT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXXXGDP 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 53.983 54.000 -0.029 0.000 0.868 1304 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 1305 E N -0.463 119.721 120.200 -0.028 0.000 2.514 1305 E HA 0.144 4.494 4.350 0.000 0.000 0.215 1305 E C 1.160 177.742 176.600 -0.031 0.000 0.946 1305 E CA -0.046 56.339 56.400 -0.026 0.000 1.038 1305 E CB 0.279 29.967 29.700 -0.021 0.000 1.069 1305 E HN 0.218 nan 8.360 nan 0.000 0.503 1306 Q N 0.894 120.673 119.800 -0.034 0.000 2.424 1306 Q HA 0.056 4.396 4.340 0.000 0.000 0.204 1306 Q C 1.412 177.383 176.000 -0.049 0.000 0.933 1306 Q CA 0.763 56.542 55.803 -0.039 0.000 0.929 1306 Q CB 0.303 29.019 28.738 -0.037 0.000 1.037 1306 Q HN 0.442 nan 8.270 nan 0.000 0.511 1307 Q N -0.997 118.773 119.800 -0.051 0.000 2.376 1307 Q HA 0.044 4.384 4.340 0.000 0.000 0.206 1307 Q C 1.852 177.816 176.000 -0.061 0.000 0.921 1307 Q CA 0.552 56.317 55.803 -0.062 0.000 0.911 1307 Q CB 0.421 29.121 28.738 -0.063 0.000 1.032 1307 Q HN 0.165 nan 8.270 nan 0.000 0.510 1308 S N 0.306 115.977 115.700 -0.048 0.000 2.402 1308 S HA -0.115 4.355 4.470 0.000 0.000 0.229 1308 S C 1.654 176.229 174.600 -0.042 0.000 1.021 1308 S CA 0.972 59.148 58.200 -0.041 0.000 0.974 1308 S CB 0.147 63.328 63.200 -0.030 0.000 0.800 1308 S HN 0.266 nan 8.310 nan 0.000 0.484 1309 Q N 0.012 119.785 119.800 -0.044 0.000 2.425 1309 Q HA 0.306 4.646 4.340 0.000 0.000 0.204 1309 Q C 1.838 177.803 176.000 -0.058 0.000 0.933 1309 Q CA 0.743 56.520 55.803 -0.044 0.000 0.939 1309 Q CB -0.093 28.622 28.738 -0.039 0.000 1.044 1309 Q HN 0.643 nan 8.270 nan 0.000 0.513 1310 A N 0.461 123.238 122.820 -0.072 0.000 2.095 1310 A HA 0.032 4.352 4.320 0.000 0.000 0.212 1310 A C 1.523 179.047 177.584 -0.099 0.000 1.162 1310 A CA 0.519 52.500 52.037 -0.094 0.000 0.753 1310 A CB 0.249 19.184 19.000 -0.108 0.000 0.840 1310 A HN 0.168 nan 8.150 nan 0.000 0.468 1311 V N -2.723 117.140 119.914 -0.085 0.000 3.063 1311 V HA 0.699 4.819 4.120 0.000 0.000 0.379 1311 V C 0.383 176.444 176.094 -0.055 0.000 1.310 1311 V CA -0.330 61.920 62.300 -0.083 0.000 1.333 1311 V CB -1.077 30.698 31.823 -0.081 0.000 1.331 1311 V HN 0.478 nan 8.190 nan 0.000 0.527 1312 A N 0.817 123.608 122.820 -0.048 0.000 2.299 1312 A HA 0.922 5.242 4.320 0.000 0.000 0.332 1312 A C -2.600 174.964 177.584 -0.033 0.000 1.131 1312 A CA -2.163 49.858 52.037 -0.028 0.000 0.844 1312 A CB 0.442 19.433 19.000 -0.015 0.000 1.251 1312 A HN 0.412 nan 8.150 nan 0.000 0.486 1313 P HA 0.120 nan 4.420 nan 0.000 0.261 1313 P C -0.910 176.313 177.300 -0.128 0.000 1.165 1313 P CA 0.435 63.470 63.100 -0.109 0.000 0.759 1313 P CB 0.223 31.856 31.700 -0.112 0.000 0.772 1314 V N 5.496 125.308 119.914 -0.170 0.000 2.409 1314 V HA 0.254 4.374 4.120 0.000 0.000 0.291 1314 V C -0.349 175.647 176.094 -0.163 0.000 1.020 1314 V CA -0.546 61.720 62.300 -0.056 0.000 0.848 1314 V CB 0.611 32.468 31.823 0.057 0.000 0.990 1314 V HN 0.381 nan 8.190 nan 0.000 0.430 1315 Y N 3.277 123.626 120.300 0.081 0.000 2.309 1315 Y HA 0.559 5.109 4.550 0.000 0.000 0.327 1315 Y C 0.290 176.221 175.900 0.051 0.000 1.172 1315 Y CA -0.104 58.012 58.100 0.026 0.000 1.280 1315 Y CB 1.708 40.143 38.460 -0.041 0.000 1.234 1315 Y HN 0.410 nan 8.280 nan 0.000 0.512 1316 V N 2.907 122.855 119.914 0.057 0.000 2.638 1316 V HA 0.920 5.040 4.120 0.000 0.000 0.306 1316 V C -0.396 175.616 176.094 -0.137 0.000 1.052 1316 V CA -0.196 62.017 62.300 -0.146 0.000 0.885 1316 V CB 1.545 33.202 31.823 -0.275 0.000 0.999 1316 V HN 0.868 nan 8.190 nan 0.000 0.424 1317 G N 3.086 111.792 108.800 -0.157 0.000 2.680 1317 G HA2 0.926 4.886 3.960 0.000 0.000 0.290 1317 G HA3 0.926 4.886 3.960 0.000 0.000 0.290 1317 G C -0.336 174.245 174.900 -0.532 0.000 1.355 1317 G CA -0.331 44.591 45.100 -0.296 0.000 0.903 1317 G HN 1.678 nan 8.290 nan 0.000 0.474 1318 G N -1.569 106.348 108.800 -1.472 0.000 2.352 1318 G HA2 0.438 4.399 3.960 0.000 0.000 0.302 1318 G HA3 0.438 4.399 3.960 0.000 0.000 0.302 1318 G C -1.496 172.528 174.900 -1.460 0.000 1.370 1318 G CA -1.025 43.334 45.100 -1.235 0.000 0.918 1318 G HN 0.569 nan 8.290 nan 0.000 0.610 1319 F N 0.306 119.881 119.950 -0.626 0.000 2.396 1319 F HA 0.492 5.019 4.527 0.000 0.000 0.343 1319 F C 1.723 177.366 175.800 -0.262 0.000 1.104 1319 F CA -0.530 57.247 58.000 -0.373 0.000 1.161 1319 F CB 1.481 40.392 39.000 -0.149 0.000 1.146 1319 F HN 0.264 nan 8.300 nan 0.000 0.522 1320 L N 2.492 123.672 121.223 -0.072 0.000 2.477 1320 L HA 0.373 4.713 4.340 0.000 0.000 0.220 1320 L C 0.558 177.448 176.870 0.034 0.000 1.106 1320 L CA 0.180 54.999 54.840 -0.036 0.000 0.851 1320 L CB -0.180 41.842 42.059 -0.061 0.000 0.994 1320 L HN 0.688 nan 8.230 nan 0.000 0.462 1321 A N -0.237 122.608 122.820 0.042 0.000 2.582 1321 A HA 0.663 4.983 4.320 0.000 0.000 0.297 1321 A C -1.221 176.295 177.584 -0.113 0.000 1.059 1321 A CA -0.732 51.308 52.037 0.005 0.000 0.705 1321 A CB 1.280 20.302 19.000 0.037 0.000 1.279 1321 A HN -0.081 nan 8.150 nan 0.000 0.404 1322 R N 1.837 122.260 120.500 -0.129 0.000 2.343 1322 R HA 0.342 4.682 4.340 0.000 0.000 0.320 1322 R C -0.334 175.897 176.300 -0.115 0.000 0.956 1322 R CA -0.467 55.489 56.100 -0.240 0.000 0.836 1322 R CB 0.532 30.715 30.300 -0.195 0.000 1.151 1322 R HN 0.805 nan 8.270 nan 0.000 0.450 1323 Y N 1.194 121.493 120.300 -0.003 0.000 2.403 1323 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 1323 Y C 1.745 177.641 175.900 -0.007 0.000 1.143 1323 Y CA 1.139 59.240 58.100 0.003 0.000 1.257 1323 Y CB -0.155 38.311 38.460 0.009 0.000 0.984 1323 Y HN 0.547 nan 8.280 nan 0.000 0.550 1324 D N -1.019 119.441 120.400 0.101 0.000 2.348 1324 D HA -0.052 4.588 4.640 0.000 0.000 0.211 1324 D C 0.100 176.431 176.300 0.051 0.000 0.998 1324 D CA 0.282 54.318 54.000 0.060 0.000 0.873 1324 D CB -0.040 40.772 40.800 0.019 0.000 0.925 1324 D HN 0.225 nan 8.370 nan 0.000 0.524 1325 Q N 1.278 121.109 119.800 0.052 0.000 2.256 1325 Q HA 0.260 4.600 4.340 0.000 0.000 0.254 1325 Q C -0.136 175.900 176.000 0.059 0.000 0.916 1325 Q CA -0.291 55.550 55.803 0.064 0.000 0.932 1325 Q CB 1.822 30.605 28.738 0.075 0.000 1.207 1325 Q HN 0.126 nan 8.270 nan 0.000 0.426 1326 S N 2.159 117.888 115.700 0.049 0.000 2.411 1326 S HA 0.409 4.879 4.470 0.000 0.000 0.304 1326 S C -2.225 172.395 174.600 0.032 0.000 1.098 1326 S CA -1.328 56.894 58.200 0.037 0.000 1.068 1326 S CB -0.039 63.177 63.200 0.027 0.000 1.032 1326 S HN 0.284 nan 8.310 nan 0.000 0.511 1327 P HA -0.034 nan 4.420 nan 0.000 0.263 1327 P C 0.605 177.918 177.300 0.020 0.000 1.168 1327 P CA 0.101 63.221 63.100 0.033 0.000 0.759 1327 P CB 0.451 32.174 31.700 0.038 0.000 0.782 1328 D N 1.726 122.135 120.400 0.015 0.000 2.363 1328 D HA -0.080 4.560 4.640 0.000 0.000 0.220 1328 D C -0.267 176.039 176.300 0.010 0.000 0.994 1328 D CA 0.712 54.715 54.000 0.006 0.000 0.890 1328 D CB 0.233 41.031 40.800 -0.004 0.000 0.906 1328 D HN 0.497 nan 8.370 nan 0.000 0.530 1329 E N -0.277 119.933 120.200 0.016 0.000 2.265 1329 E HA 0.486 4.837 4.350 0.000 0.000 0.262 1329 E C 0.245 176.856 176.600 0.020 0.000 0.889 1329 E CA -0.523 55.886 56.400 0.017 0.000 0.789 1329 E CB 2.096 31.807 29.700 0.019 0.000 1.221 1329 E HN -0.003 nan 8.360 nan 0.000 0.414 1330 A N 4.203 127.032 122.820 0.016 0.000 1.969 1330 A HA -0.360 3.960 4.320 0.000 0.000 0.223 1330 A C 2.031 179.628 177.584 0.021 0.000 1.218 1330 A CA 2.464 54.510 52.037 0.015 0.000 0.667 1330 A CB -0.668 18.339 19.000 0.011 0.000 0.826 1330 A HN 0.766 nan 8.150 nan 0.000 0.472 1331 R N -0.420 120.094 120.500 0.023 0.000 2.092 1331 R HA 0.030 4.370 4.340 0.000 0.000 0.231 1331 R C 1.775 178.100 176.300 0.043 0.000 1.119 1331 R CA 1.559 57.677 56.100 0.031 0.000 0.970 1331 R CB -0.809 29.506 30.300 0.026 0.000 0.864 1331 R HN 0.469 nan 8.270 nan 0.000 0.440 1332 L N 1.582 122.830 121.223 0.041 0.000 2.549 1332 L HA -0.000 4.340 4.340 0.000 0.000 0.230 1332 L C 0.762 177.669 176.870 0.060 0.000 1.162 1332 L CA 0.021 54.894 54.840 0.054 0.000 0.834 1332 L CB -0.445 41.643 42.059 0.049 0.000 0.947 1332 L HN 0.161 nan 8.230 nan 0.000 0.452 1333 L N 0.835 122.086 121.223 0.046 0.000 2.506 1333 L HA -0.020 4.320 4.340 0.000 0.000 0.281 1333 L C -0.032 176.862 176.870 0.040 0.000 1.228 1333 L CA 0.750 55.614 54.840 0.039 0.000 0.850 1333 L CB 0.859 42.928 42.059 0.017 0.000 1.110 1333 L HN 0.073 nan 8.230 nan 0.000 0.496 1334 L N 4.814 126.062 121.223 0.042 0.000 2.434 1334 L HA 0.359 4.699 4.340 0.000 0.000 0.255 1334 L C -2.456 174.458 176.870 0.073 0.000 1.248 1334 L CA -0.605 54.250 54.840 0.026 0.000 0.870 1334 L CB 0.895 43.018 42.059 0.106 0.000 1.029 1334 L HN 0.363 nan 8.230 nan 0.000 0.514 1335 P HA 0.289 nan 4.420 nan 0.000 0.272 1335 P C 0.526 177.712 177.300 -0.191 0.000 1.230 1335 P CA -0.364 62.694 63.100 -0.072 0.000 0.788 1335 P CB 0.744 32.371 31.700 -0.123 0.000 0.949 1336 R N 2.315 122.466 120.500 -0.581 0.000 2.105 1336 R HA -0.197 4.143 4.340 0.000 0.000 0.239 1336 R C 1.480 177.591 176.300 -0.316 0.000 1.135 1336 R CA 2.345 57.921 56.100 -0.875 0.000 0.967 1336 R CB -0.813 28.743 30.300 -1.239 0.000 0.861 1336 R HN 0.550 nan 8.270 nan 0.000 0.442 1337 D N -0.136 120.121 120.400 -0.238 0.000 2.097 1337 D HA -0.140 4.500 4.640 0.000 0.000 0.195 1337 D C 1.881 178.114 176.300 -0.111 0.000 0.989 1337 D CA 1.461 55.390 54.000 -0.119 0.000 0.827 1337 D CB -0.672 40.044 40.800 -0.140 0.000 0.966 1337 D HN 0.243 nan 8.370 nan 0.000 0.456 1338 V N 1.317 121.078 119.914 -0.255 0.000 2.233 1338 V HA -0.257 3.863 4.120 0.000 0.000 0.247 1338 V C 3.042 178.837 176.094 -0.499 0.000 1.050 1338 V CA 1.676 63.690 62.300 -0.476 0.000 1.010 1338 V CB -0.721 30.735 31.823 -0.612 0.000 0.637 1338 V HN 0.094 nan 8.190 nan 0.000 0.444 1339 V N 0.116 119.878 119.914 -0.254 0.000 2.252 1339 V HA -0.338 3.782 4.120 0.000 0.000 0.249 1339 V C 2.478 178.741 176.094 0.283 0.000 1.056 1339 V CA 2.439 64.811 62.300 0.120 0.000 1.022 1339 V CB -0.876 31.133 31.823 0.309 0.000 0.641 1339 V HN 0.627 nan 8.190 nan 0.000 0.445 1340 E N -0.826 119.482 120.200 0.180 0.000 2.130 1340 E HA -0.272 4.078 4.350 0.000 0.000 0.196 1340 E C 2.155 178.875 176.600 0.201 0.000 0.998 1340 E CA 1.791 58.300 56.400 0.180 0.000 0.806 1340 E CB -0.265 29.484 29.700 0.082 0.000 0.738 1340 E HN 0.721 nan 8.360 nan 0.000 0.459 1341 H N -0.601 118.527 119.070 0.096 0.000 2.293 1341 H HA -0.141 4.415 4.556 0.000 0.000 0.300 1341 H C 1.646 177.178 175.328 0.341 0.000 1.082 1341 H CA 1.627 57.770 56.048 0.157 0.000 1.308 1341 H CB -0.206 29.595 29.762 0.064 0.000 1.375 1341 H HN 0.229 nan 8.280 nan 0.000 0.495 1342 W N 0.960 122.392 121.300 0.221 0.000 2.315 1342 W HA -0.197 4.463 4.660 0.000 0.000 0.323 1342 W C 2.368 179.049 176.519 0.270 0.000 1.233 1342 W CA 1.036 58.432 57.345 0.086 0.000 1.267 1342 W CB -1.292 28.011 29.460 -0.262 0.000 1.160 1342 W HN 0.203 nan 8.180 nan 0.000 0.474 1343 L N -1.091 120.564 121.223 0.720 0.000 2.013 1343 L HA -0.325 4.015 4.340 0.000 0.000 0.212 1343 L C 2.477 179.544 176.870 0.328 0.000 1.073 1343 L CA 2.147 57.305 54.840 0.530 0.000 0.753 1343 L CB -1.342 40.937 42.059 0.367 0.000 0.890 1343 L HN 0.051 nan 8.230 nan 0.000 0.432 1344 H N -0.005 119.178 119.070 0.189 0.000 2.431 1344 H HA -0.113 4.443 4.556 0.000 0.000 0.297 1344 H C 0.898 176.287 175.328 0.101 0.000 1.115 1344 H CA 1.153 57.258 56.048 0.094 0.000 1.277 1344 H CB 0.074 29.841 29.762 0.008 0.000 1.372 1344 H HN 0.323 nan 8.280 nan 0.000 0.516 1345 A N 1.393 124.294 122.820 0.135 0.000 2.838 1345 A HA 0.406 4.726 4.320 0.000 0.000 0.337 1345 A C -0.271 177.352 177.584 0.065 0.000 1.383 1345 A CA -0.760 51.307 52.037 0.049 0.000 0.985 1345 A CB -0.111 18.948 19.000 0.098 0.000 1.157 1345 A HN 0.507 nan 8.150 nan 0.000 0.497 1356 A N 2.288 125.137 122.820 0.049 0.000 2.404 1356 A HA 0.716 5.036 4.320 0.000 0.000 0.273 1356 A C -0.091 177.557 177.584 0.107 0.000 1.144 1356 A CA -0.207 51.890 52.037 0.100 0.000 0.806 1356 A CB 0.120 19.189 19.000 0.116 0.000 1.080 1356 A HN 0.593 nan 8.150 nan 0.000 0.509 1357 L N 5.395 126.685 121.223 0.111 0.000 2.540 1357 L HA 0.168 4.508 4.340 0.000 0.000 0.276 1357 L C -1.543 175.395 176.870 0.114 0.000 1.212 1357 L CA -0.493 54.413 54.840 0.110 0.000 0.893 1357 L CB -0.212 41.911 42.059 0.107 0.000 1.138 1357 L HN 0.519 nan 8.230 nan 0.000 0.491 1358 P HA 0.038 nan 4.420 nan 0.000 0.271 1358 P C -0.811 176.508 177.300 0.032 0.000 1.218 1358 P CA -0.296 62.839 63.100 0.058 0.000 0.780 1358 P CB 1.003 32.709 31.700 0.011 0.000 0.901 1359 L N 3.553 124.766 121.223 -0.017 0.000 2.294 1359 L HA 0.288 4.628 4.340 0.000 0.000 0.283 1359 L C 0.235 177.019 176.870 -0.142 0.000 1.015 1359 L CA -0.493 54.307 54.840 -0.066 0.000 0.831 1359 L CB 0.836 42.845 42.059 -0.084 0.000 1.217 1359 L HN 0.518 nan 8.230 nan 0.000 0.420 1360 N N 5.233 123.816 118.700 -0.195 0.000 2.989 1360 N HA 0.513 5.253 4.740 0.000 0.000 0.338 1360 N C -1.031 174.299 175.510 -0.300 0.000 1.369 1360 N CA -0.758 52.139 53.050 -0.254 0.000 0.794 1360 N CB 0.988 39.293 38.487 -0.302 0.000 1.359 1360 N HN 0.207 nan 8.380 nan 0.000 0.609 1361 I N 0.944 121.336 120.570 -0.295 0.000 2.355 1361 I HA 0.289 4.459 4.170 0.000 0.000 0.288 1361 I C 0.260 176.233 176.117 -0.240 0.000 0.999 1361 I CA -0.223 60.863 61.300 -0.356 0.000 1.163 1361 I CB 0.050 37.867 38.000 -0.304 0.000 1.316 1361 I HN 0.685 nan 8.210 nan 0.000 0.454 1362 N N 6.797 125.343 118.700 -0.256 0.000 2.705 1362 N HA -0.243 4.497 4.740 0.000 0.000 0.255 1362 N C 0.507 176.004 175.510 -0.022 0.000 1.008 1362 N CA 0.756 53.726 53.050 -0.134 0.000 0.742 1362 N CB -0.632 37.858 38.487 0.004 0.000 0.906 1362 N HN 0.726 nan 8.380 nan 0.000 0.541 1363 H N -2.575 116.531 119.070 0.061 0.000 2.971 1363 H HA -0.216 4.340 4.556 0.000 0.000 0.281 1363 H C 0.001 175.324 175.328 -0.008 0.000 1.131 1363 H CA 1.461 57.587 56.048 0.129 0.000 1.166 1363 H CB -1.216 28.665 29.762 0.198 0.000 1.311 1363 H HN 0.511 nan 8.280 nan 0.000 0.349 1364 D N 1.818 122.212 120.400 -0.010 0.000 2.347 1364 D HA 0.033 4.673 4.640 0.000 0.000 0.235 1364 D C 1.275 177.502 176.300 -0.122 0.000 1.149 1364 D CA -0.111 53.864 54.000 -0.041 0.000 0.850 1364 D CB 0.536 41.308 40.800 -0.046 0.000 1.061 1364 D HN 0.377 nan 8.370 nan 0.000 0.487 1365 D N 1.767 122.102 120.400 -0.108 0.000 2.351 1365 D HA -0.195 4.445 4.640 0.000 0.000 0.216 1365 D C 1.071 177.292 176.300 -0.133 0.000 0.968 1365 D CA 0.974 54.892 54.000 -0.137 0.000 0.899 1365 D CB -0.087 40.663 40.800 -0.083 0.000 0.907 1365 D HN 0.430 nan 8.370 nan 0.000 0.514 1366 T N -3.098 111.372 114.554 -0.141 0.000 3.081 1366 T HA 0.395 4.745 4.350 0.000 0.000 0.250 1366 T C 1.276 175.795 174.700 -0.302 0.000 1.100 1366 T CA 0.140 62.132 62.100 -0.181 0.000 1.038 1366 T CB 0.214 68.981 68.868 -0.168 0.000 0.962 1366 T HN 0.198 nan 8.240 nan 0.000 0.516 1367 A N 1.435 124.096 122.820 -0.263 0.000 3.264 1367 A HA 0.655 4.975 4.320 0.000 0.000 0.299 1367 A C 0.114 177.645 177.584 -0.088 0.000 1.272 1367 A CA -0.528 51.340 52.037 -0.281 0.000 1.030 1367 A CB -0.230 18.676 19.000 -0.157 0.000 1.102 1367 A HN 0.359 nan 8.150 nan 0.000 0.615 1368 V N 1.288 121.170 119.914 -0.052 0.000 2.488 1368 V HA 0.144 4.264 4.120 0.000 0.000 0.277 1368 V C 1.357 177.475 176.094 0.040 0.000 1.046 1368 V CA 0.560 62.836 62.300 -0.040 0.000 0.986 1368 V CB 1.347 33.143 31.823 -0.044 0.000 0.989 1368 V HN 0.641 nan 8.190 nan 0.000 0.475 1369 V N 2.072 121.909 119.914 -0.127 0.000 3.635 1369 V HA 0.763 4.883 4.120 0.000 0.000 0.266 1369 V C 0.708 176.743 176.094 -0.097 0.000 1.316 1369 V CA 0.973 63.138 62.300 -0.225 0.000 1.060 1369 V CB 0.004 31.410 31.823 -0.695 0.000 0.820 1369 V HN 0.946 nan 8.190 nan 0.000 0.447 1370 G N 0.269 109.034 108.800 -0.059 0.000 2.474 1370 G HA2 0.503 4.463 3.960 0.000 0.000 0.234 1370 G HA3 0.503 4.463 3.960 0.000 0.000 0.234 1370 G C -1.401 173.544 174.900 0.075 0.000 1.204 1370 G CA -0.027 45.081 45.100 0.012 0.000 0.939 1370 G HN 0.902 nan 8.290 nan 0.000 0.491 1371 H N -1.273 117.775 119.070 -0.036 0.000 2.980 1371 H HA 0.685 5.241 4.556 0.000 0.000 0.367 1371 H C -1.312 174.016 175.328 0.000 0.000 1.206 1371 H CA -0.821 55.221 56.048 -0.011 0.000 1.126 1371 H CB 1.284 31.051 29.762 0.009 0.000 1.838 1371 H HN 0.458 nan 8.280 nan 0.000 0.552 1372 V N 1.784 121.696 119.914 -0.003 0.000 2.508 1372 V HA 0.230 4.350 4.120 0.000 0.000 0.281 1372 V C 1.308 177.418 176.094 0.026 0.000 1.041 1372 V CA 0.608 62.880 62.300 -0.047 0.000 1.016 1372 V CB 0.527 32.354 31.823 0.006 0.000 0.984 1372 V HN 0.991 nan 8.190 nan 0.000 0.478 1373 A N 4.165 126.967 122.820 -0.031 0.000 2.169 1373 A HA 0.767 5.087 4.320 0.000 0.000 0.210 1373 A C 0.867 178.576 177.584 0.208 0.000 1.168 1373 A CA 0.772 52.900 52.037 0.151 0.000 0.813 1373 A CB 0.201 19.301 19.000 0.167 0.000 0.861 1373 A HN 1.286 nan 8.150 nan 0.000 0.481 1374 A N -1.156 121.747 122.820 0.139 0.000 2.599 1374 A HA 0.709 5.029 4.320 0.000 0.000 0.294 1374 A C -1.097 176.520 177.584 0.055 0.000 1.055 1374 A CA -0.387 51.727 52.037 0.129 0.000 0.683 1374 A CB 0.687 19.820 19.000 0.222 0.000 1.278 1374 A HN 0.156 nan 8.150 nan 0.000 0.412 1375 M N 0.576 120.192 119.600 0.028 0.000 2.484 1375 M HA 0.633 5.113 4.480 0.000 0.000 0.289 1375 M C -1.194 175.112 176.300 0.009 0.000 1.206 1375 M CA -0.457 54.828 55.300 -0.025 0.000 0.892 1375 M CB 2.685 35.214 32.600 -0.119 0.000 1.712 1375 M HN 0.846 nan 8.290 nan 0.000 0.462 1376 Q N 1.083 120.894 119.800 0.019 0.000 2.364 1376 Q HA 0.323 4.663 4.340 0.000 0.000 0.257 1376 Q C -1.549 174.498 176.000 0.078 0.000 0.956 1376 Q CA -0.201 55.627 55.803 0.043 0.000 0.924 1376 Q CB 2.304 31.055 28.738 0.020 0.000 1.413 1376 Q HN 0.674 nan 8.270 nan 0.000 0.418 1377 S N 3.206 118.979 115.700 0.122 0.000 2.474 1377 S HA 0.655 5.125 4.470 0.000 0.000 0.276 1377 S C -0.093 174.627 174.600 0.200 0.000 1.227 1377 S CA 0.072 58.402 58.200 0.217 0.000 1.050 1377 S CB -0.260 63.089 63.200 0.249 0.000 0.939 1377 S HN 0.690 nan 8.310 nan 0.000 0.490 1378 V N 4.010 124.071 119.914 0.245 0.000 3.181 1378 V HA 0.630 4.750 4.120 0.000 0.000 0.314 1378 V C 1.583 177.846 176.094 0.282 0.000 1.173 1378 V CA -0.958 61.462 62.300 0.201 0.000 1.052 1378 V CB 1.166 33.074 31.823 0.143 0.000 1.123 1378 V HN 0.923 nan 8.190 nan 0.000 0.454 1379 R N 0.341 120.957 120.500 0.193 0.000 2.134 1379 R HA -0.232 4.108 4.340 0.000 0.000 0.248 1379 R C 1.268 177.714 176.300 0.244 0.000 1.143 1379 R CA 3.030 59.242 56.100 0.186 0.000 0.957 1379 R CB -0.496 29.866 30.300 0.103 0.000 0.867 1379 R HN 0.940 nan 8.270 nan 0.000 0.441 1380 D N -0.988 119.504 120.400 0.152 0.000 2.349 1380 D HA 0.238 4.878 4.640 0.000 0.000 0.215 1380 D C 0.616 176.767 176.300 -0.248 0.000 1.016 1380 D CA 0.910 54.896 54.000 -0.023 0.000 0.870 1380 D CB 0.936 41.613 40.800 -0.205 0.000 0.917 1380 D HN 0.566 nan 8.370 nan 0.000 0.524 1381 G N -0.118 108.507 108.800 -0.292 0.000 2.369 1381 G HA2 0.144 4.104 3.960 0.000 0.000 0.293 1381 G HA3 0.144 4.104 3.960 0.000 0.000 0.293 1381 G C -2.005 172.743 174.900 -0.253 0.000 1.301 1381 G CA -1.197 43.283 45.100 -1.032 0.000 0.913 1381 G HN 0.108 nan 8.290 nan 0.000 0.540 1382 L N 0.975 122.063 121.223 -0.225 0.000 2.342 1382 L HA 0.772 5.112 4.340 0.000 0.000 0.285 1382 L C -0.532 176.333 176.870 -0.009 0.000 1.095 1382 L CA -0.741 54.105 54.840 0.011 0.000 0.843 1382 L CB -0.052 42.025 42.059 0.031 0.000 1.201 1382 L HN 0.542 nan 8.230 nan 0.000 0.445 1383 F N 6.159 125.941 119.950 -0.280 0.000 2.422 1383 F HA 0.652 5.179 4.527 0.000 0.000 0.333 1383 F C 0.080 175.647 175.800 -0.389 0.000 1.095 1383 F CA -0.636 56.986 58.000 -0.628 0.000 1.038 1383 F CB 1.007 39.368 39.000 -1.065 0.000 1.156 1383 F HN 0.760 nan 8.300 nan 0.000 0.483 1384 C N 6.827 125.695 119.300 -0.721 0.000 3.080 1384 C HA 0.840 5.300 4.460 0.000 0.000 0.307 1384 C C -1.908 172.848 174.990 -0.391 0.000 1.311 1384 C CA -1.023 57.791 59.018 -0.339 0.000 1.533 1384 C CB 1.431 29.001 27.740 -0.284 0.000 1.970 1384 C HN 0.951 nan 8.230 nan 0.000 0.467 1385 L N 2.295 123.466 121.223 -0.087 0.000 2.410 1385 L HA 0.830 5.170 4.340 0.000 0.000 0.270 1385 L C -0.041 176.815 176.870 -0.024 0.000 0.983 1385 L CA 0.446 55.284 54.840 -0.003 0.000 0.822 1385 L CB 1.189 43.369 42.059 0.201 0.000 1.285 1385 L HN 1.291 nan 8.230 nan 0.000 0.409 1386 G N 2.752 111.512 108.800 -0.066 0.000 2.605 1386 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 1386 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 1386 G C -1.725 173.052 174.900 -0.205 0.000 1.304 1386 G CA -0.418 44.592 45.100 -0.150 0.000 0.941 1386 G HN 0.679 nan 8.290 nan 0.000 0.475 1387 C N 1.080 120.132 119.300 -0.413 0.000 2.364 1387 C HA 0.651 5.111 4.460 0.000 0.000 0.324 1387 C C -0.148 174.658 174.990 -0.306 0.000 1.234 1387 C CA -0.416 58.292 59.018 -0.517 0.000 1.417 1387 C CB 0.181 27.557 27.740 -0.607 0.000 2.101 1387 C HN 0.538 nan 8.230 nan 0.000 0.466 1388 V N 6.637 126.419 119.914 -0.220 0.000 2.432 1388 V HA 0.398 4.518 4.120 0.000 0.000 0.271 1388 V C 1.248 177.303 176.094 -0.065 0.000 1.046 1388 V CA 0.581 62.837 62.300 -0.073 0.000 0.945 1388 V CB 1.224 33.083 31.823 0.059 0.000 0.992 1388 V HN 1.029 nan 8.190 nan 0.000 0.471 1389 T N -0.504 114.041 114.554 -0.015 0.000 3.009 1389 T HA 0.105 4.455 4.350 0.000 0.000 0.267 1389 T C 0.878 175.595 174.700 0.029 0.000 0.942 1389 T CA 0.364 62.467 62.100 0.005 0.000 0.883 1389 T CB 0.304 69.193 68.868 0.035 0.000 1.192 1389 T HN 0.508 nan 8.240 nan 0.000 0.524 1390 S N 3.259 118.986 115.700 0.044 0.000 2.509 1390 S HA 0.210 4.680 4.470 0.000 0.000 0.287 1390 S C -1.431 173.189 174.600 0.033 0.000 1.248 1390 S CA -1.016 57.215 58.200 0.052 0.000 1.089 1390 S CB 0.822 64.053 63.200 0.051 0.000 0.900 1390 S HN 0.087 nan 8.310 nan 0.000 0.496 1391 P HA -0.102 nan 4.420 nan 0.000 0.214 1391 P C 1.674 178.958 177.300 -0.027 0.000 1.163 1391 P CA 1.004 64.100 63.100 -0.005 0.000 0.883 1391 P CB 0.093 31.798 31.700 0.008 0.000 0.788 1392 R N -1.541 118.966 120.500 0.012 0.000 2.097 1392 R HA -0.189 4.151 4.340 0.000 0.000 0.236 1392 R C 2.280 178.507 176.300 -0.122 0.000 1.135 1392 R CA 1.780 57.891 56.100 0.017 0.000 0.934 1392 R CB -1.162 29.243 30.300 0.175 0.000 0.846 1392 R HN 0.134 nan 8.270 nan 0.000 0.431 1393 F N 1.450 121.101 119.950 -0.498 0.000 2.046 1393 F HA -0.204 4.323 4.527 0.000 0.000 0.297 1393 F C 2.015 177.588 175.800 -0.378 0.000 1.123 1393 F CA 1.594 59.121 58.000 -0.787 0.000 1.199 1393 F CB -0.554 37.861 39.000 -0.975 0.000 0.972 1393 F HN -0.029 nan 8.300 nan 0.000 0.474 1394 L N 0.050 121.093 121.223 -0.298 0.000 2.127 1394 L HA -0.210 4.130 4.340 0.000 0.000 0.211 1394 L C 2.417 179.090 176.870 -0.329 0.000 1.089 1394 L CA 1.698 56.338 54.840 -0.333 0.000 0.757 1394 L CB -0.791 41.187 42.059 -0.136 0.000 0.899 1394 L HN 0.206 nan 8.230 nan 0.000 0.434 1395 E N 0.903 120.956 120.200 -0.245 0.000 2.106 1395 E HA -0.178 4.172 4.350 0.000 0.000 0.192 1395 E C 2.043 178.485 176.600 -0.265 0.000 0.984 1395 E CA 1.325 57.602 56.400 -0.205 0.000 0.806 1395 E CB -0.161 29.463 29.700 -0.126 0.000 0.750 1395 E HN 0.429 nan 8.360 nan 0.000 0.458 1396 I N -0.389 119.989 120.570 -0.320 0.000 2.163 1396 I HA -0.243 3.927 4.170 0.000 0.000 0.240 1396 I C 2.196 178.028 176.117 -0.474 0.000 1.081 1396 I CA 0.911 62.013 61.300 -0.331 0.000 1.353 1396 I CB -0.243 37.592 38.000 -0.275 0.000 1.054 1396 I HN 0.023 nan 8.210 nan 0.000 0.407 1397 V N 0.883 120.404 119.914 -0.655 0.000 2.469 1397 V HA -0.303 3.817 4.120 0.000 0.000 0.251 1397 V C 2.591 178.288 176.094 -0.662 0.000 1.064 1397 V CA 1.906 63.757 62.300 -0.749 0.000 1.066 1397 V CB -0.880 30.526 31.823 -0.695 0.000 0.667 1397 V HN 0.419 nan 8.190 nan 0.000 0.461 1398 R N -0.181 120.047 120.500 -0.453 0.000 2.061 1398 R HA -0.139 4.201 4.340 0.000 0.000 0.230 1398 R C 2.661 178.752 176.300 -0.348 0.000 1.140 1398 R CA 1.336 57.229 56.100 -0.345 0.000 0.940 1398 R CB -0.224 29.930 30.300 -0.243 0.000 0.839 1398 R HN 0.292 nan 8.270 nan 0.000 0.429 1399 R N 0.266 120.577 120.500 -0.314 0.000 2.112 1399 R HA -0.180 4.160 4.340 0.000 0.000 0.242 1399 R C 2.185 178.293 176.300 -0.319 0.000 1.137 1399 R CA 1.858 57.799 56.100 -0.266 0.000 0.944 1399 R CB -0.889 29.276 30.300 -0.224 0.000 0.857 1399 R HN 0.388 nan 8.270 nan 0.000 0.435 1400 A N 1.007 123.547 122.820 -0.466 0.000 1.902 1400 A HA -0.184 4.136 4.320 0.000 0.000 0.217 1400 A C 2.341 179.608 177.584 -0.529 0.000 1.181 1400 A CA 2.164 53.890 52.037 -0.518 0.000 0.623 1400 A CB -0.677 17.888 19.000 -0.725 0.000 0.818 1400 A HN 0.529 nan 8.150 nan 0.000 0.443 1401 S N 0.253 115.523 115.700 -0.716 0.000 2.402 1401 S HA -0.219 4.251 4.470 0.000 0.000 0.233 1401 S C 1.484 175.967 174.600 -0.194 0.000 1.030 1401 S CA 1.498 59.458 58.200 -0.400 0.000 1.003 1401 S CB -0.515 62.478 63.200 -0.343 0.000 0.813 1401 S HN 0.589 nan 8.310 nan 0.000 0.477 1402 E N 1.388 121.466 120.200 -0.203 0.000 2.204 1402 E HA -0.012 4.338 4.350 0.000 0.000 0.195 1402 E C 0.657 177.199 176.600 -0.095 0.000 0.990 1402 E CA 0.798 57.120 56.400 -0.130 0.000 0.821 1402 E CB -0.129 29.493 29.700 -0.130 0.000 0.750 1402 E HN 0.493 nan 8.360 nan 0.000 0.477 1403 K N 0.984 121.321 120.400 -0.106 0.000 2.981 1403 K HA 0.203 4.523 4.320 0.000 0.000 0.213 1403 K C -0.279 176.303 176.600 -0.030 0.000 1.154 1403 K CA -0.139 56.110 56.287 -0.064 0.000 1.111 1403 K CB 0.682 33.141 32.500 -0.068 0.000 0.975 1403 K HN -0.129 nan 8.250 nan 0.000 0.462 1404 S N 0.686 116.378 115.700 -0.014 0.000 2.707 1404 S HA 0.235 4.705 4.470 0.000 0.000 0.303 1404 S C 0.758 175.370 174.600 0.020 0.000 1.132 1404 S CA -0.482 57.736 58.200 0.031 0.000 1.046 1404 S CB 1.041 64.304 63.200 0.105 0.000 1.004 1404 S HN 0.087 nan 8.310 nan 0.000 0.483 1405 E N 3.004 123.213 120.200 0.015 0.000 2.085 1405 E HA -0.119 4.231 4.350 0.000 0.000 0.194 1405 E C 1.773 178.381 176.600 0.013 0.000 0.994 1405 E CA 0.982 57.388 56.400 0.009 0.000 0.801 1405 E CB -0.314 29.390 29.700 0.005 0.000 0.743 1405 E HN 0.686 nan 8.360 nan 0.000 0.453 1406 L N 0.613 121.846 121.223 0.017 0.000 1.990 1406 L HA -0.191 4.149 4.340 0.000 0.000 0.213 1406 L C 2.335 179.222 176.870 0.028 0.000 1.072 1406 L CA 1.473 56.323 54.840 0.016 0.000 0.755 1406 L CB -0.595 41.467 42.059 0.004 0.000 0.889 1406 L HN -0.059 nan 8.230 nan 0.000 0.432 1407 V N -1.289 118.649 119.914 0.040 0.000 2.343 1407 V HA -0.264 3.856 4.120 0.000 0.000 0.247 1407 V C 2.595 178.702 176.094 0.022 0.000 1.051 1407 V CA 1.852 64.175 62.300 0.040 0.000 1.036 1407 V CB -0.765 31.085 31.823 0.044 0.000 0.654 1407 V HN 0.488 nan 8.190 nan 0.000 0.451 1408 S N -0.785 114.922 115.700 0.012 0.000 2.419 1408 S HA -0.163 4.307 4.470 0.000 0.000 0.235 1408 S C 1.940 176.545 174.600 0.010 0.000 1.019 1408 S CA 1.176 59.379 58.200 0.004 0.000 0.982 1408 S CB -0.330 62.868 63.200 -0.002 0.000 0.789 1408 S HN 0.511 nan 8.310 nan 0.000 0.490 1409 R N 0.807 121.317 120.500 0.016 0.000 2.323 1409 R HA 0.141 4.481 4.340 0.000 0.000 0.198 1409 R C 1.376 177.692 176.300 0.026 0.000 0.988 1409 R CA 0.329 56.440 56.100 0.017 0.000 1.041 1409 R CB -0.403 29.906 30.300 0.016 0.000 0.926 1409 R HN 0.426 nan 8.270 nan 0.000 0.476 1410 G N 1.927 110.748 108.800 0.035 0.000 2.791 1410 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 1410 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 1410 G C -2.253 172.693 174.900 0.076 0.000 1.380 1410 G CA -0.615 44.518 45.100 0.055 0.000 0.904 1410 G HN 0.124 nan 8.290 nan 0.000 0.563 1411 P HA 0.532 nan 4.420 nan 0.000 0.302 1411 P C 0.659 177.976 177.300 0.028 0.000 1.307 1411 P CA -0.146 63.011 63.100 0.095 0.000 0.754 1411 P CB 0.509 32.300 31.700 0.152 0.000 1.298 1412 V N -1.460 118.446 119.914 -0.014 0.000 3.743 1412 V HA 0.081 4.201 4.120 0.000 0.000 0.274 1412 V C 2.064 178.142 176.094 -0.027 0.000 1.001 1412 V CA -0.093 62.195 62.300 -0.021 0.000 0.890 1412 V CB -1.104 30.701 31.823 -0.030 0.000 1.225 1412 V HN 0.707 nan 8.190 nan 0.000 0.411 1413 S N 1.680 117.366 115.700 -0.023 0.000 1.712 1413 S HA -0.227 4.243 4.470 0.000 0.000 0.535 1413 S C -0.515 174.075 174.600 -0.018 0.000 0.915 1413 S CA 2.608 60.797 58.200 -0.018 0.000 3.371 1413 S CB -1.721 61.468 63.200 -0.019 0.000 2.346 1413 S HN 0.961 nan 8.310 nan 0.000 0.586 1414 P HA 0.414 nan 4.420 nan 0.000 0.282 1414 P C -0.328 176.956 177.300 -0.028 0.000 1.373 1414 P CA -0.088 63.001 63.100 -0.018 0.000 1.001 1414 P CB -0.042 31.651 31.700 -0.012 0.000 1.489 1415 L N 1.366 122.557 121.223 -0.054 0.000 2.514 1415 L HA 0.032 4.372 4.340 0.000 0.000 0.280 1415 L C 1.069 177.944 176.870 0.007 0.000 1.223 1415 L CA 0.079 54.871 54.840 -0.080 0.000 0.864 1415 L CB 0.094 42.002 42.059 -0.252 0.000 1.118 1415 L HN 0.135 nan 8.230 nan 0.000 0.494 1416 Q N 4.201 124.029 119.800 0.047 0.000 2.279 1416 Q HA 0.384 4.724 4.340 0.000 0.000 0.256 1416 Q C -2.429 173.656 176.000 0.141 0.000 0.937 1416 Q CA -2.101 53.739 55.803 0.061 0.000 0.933 1416 Q CB 0.619 29.369 28.738 0.020 0.000 1.189 1416 Q HN 0.318 nan 8.270 nan 0.000 0.417 1417 P HA -0.102 nan 4.420 nan 0.000 0.266 1417 P C -0.827 176.482 177.300 0.015 0.000 1.193 1417 P CA 0.362 63.525 63.100 0.105 0.000 0.770 1417 P CB 0.570 32.297 31.700 0.046 0.000 0.836 1418 D N 1.944 122.294 120.400 -0.084 0.000 2.381 1418 D HA 0.091 4.731 4.640 0.000 0.000 0.245 1418 D C 0.842 177.019 176.300 -0.205 0.000 1.297 1418 D CA -0.441 53.426 54.000 -0.221 0.000 0.931 1418 D CB 0.639 41.158 40.800 -0.468 0.000 1.334 1418 D HN 0.125 nan 8.370 nan 0.000 0.535 1419 K N 0.361 120.686 120.400 -0.125 0.000 2.000 1419 K HA -0.161 4.159 4.320 0.000 0.000 0.218 1419 K C 1.932 178.465 176.600 -0.112 0.000 1.053 1419 K CA 1.612 57.839 56.287 -0.101 0.000 0.946 1419 K CB -0.020 32.416 32.500 -0.106 0.000 0.723 1419 K HN 0.182 nan 8.250 nan 0.000 0.446 1420 V N 1.175 120.998 119.914 -0.152 0.000 2.278 1420 V HA -0.281 3.839 4.120 0.000 0.000 0.251 1420 V C 2.336 178.347 176.094 -0.138 0.000 1.062 1420 V CA 1.882 64.087 62.300 -0.158 0.000 1.038 1420 V CB -0.453 31.264 31.823 -0.177 0.000 0.646 1420 V HN 0.171 nan 8.190 nan 0.000 0.447 1421 V N -0.376 119.421 119.914 -0.194 0.000 2.295 1421 V HA -0.293 3.828 4.120 0.000 0.000 0.246 1421 V C 2.389 178.369 176.094 -0.190 0.000 1.049 1421 V CA 2.273 64.441 62.300 -0.220 0.000 1.024 1421 V CB -0.694 30.899 31.823 -0.383 0.000 0.648 1421 V HN 0.631 nan 8.190 nan 0.000 0.447 1422 E N -0.740 119.362 120.200 -0.164 0.000 2.110 1422 E HA -0.238 4.112 4.350 0.000 0.000 0.193 1422 E C 2.016 178.600 176.600 -0.025 0.000 0.988 1422 E CA 1.524 57.908 56.400 -0.028 0.000 0.804 1422 E CB -0.229 29.484 29.700 0.021 0.000 0.745 1422 E HN 0.637 nan 8.360 nan 0.000 0.458 1423 F N 1.323 121.157 119.950 -0.194 0.000 2.146 1423 F HA -0.140 4.387 4.527 0.000 0.000 0.298 1423 F C 1.858 177.474 175.800 -0.305 0.000 1.096 1423 F CA 1.192 59.059 58.000 -0.221 0.000 1.275 1423 F CB -0.046 38.816 39.000 -0.231 0.000 1.008 1423 F HN -0.093 nan 8.300 nan 0.000 0.480 1424 L N -0.662 120.378 121.223 -0.306 0.000 2.083 1424 L HA -0.227 4.114 4.340 0.000 0.000 0.209 1424 L C 2.490 178.946 176.870 -0.689 0.000 1.083 1424 L CA 1.313 55.789 54.840 -0.607 0.000 0.752 1424 L CB -1.027 40.469 42.059 -0.938 0.000 0.899 1424 L HN 0.087 nan 8.230 nan 0.000 0.433 1425 S N 0.262 115.699 115.700 -0.438 0.000 2.348 1425 S HA -0.138 4.332 4.470 0.000 0.000 0.221 1425 S C 2.060 176.640 174.600 -0.032 0.000 1.033 1425 S CA 1.365 59.611 58.200 0.078 0.000 1.010 1425 S CB -0.741 62.575 63.200 0.195 0.000 0.891 1425 S HN 0.599 nan 8.310 nan 0.000 0.442 1426 G N 1.114 109.797 108.800 -0.195 0.000 2.414 1426 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 1426 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 1426 G C 1.614 176.287 174.900 -0.378 0.000 1.188 1426 G CA 1.090 46.045 45.100 -0.241 0.000 0.783 1426 G HN 0.512 nan 8.290 nan 0.000 0.537 1427 S N -0.336 114.924 115.700 -0.733 0.000 2.348 1427 S HA 0.002 4.472 4.470 0.000 0.000 0.221 1427 S C 0.404 174.547 174.600 -0.763 0.000 1.033 1427 S CA 0.793 58.406 58.200 -0.978 0.000 1.010 1427 S CB -0.265 61.906 63.200 -1.715 0.000 0.891 1427 S HN 0.465 nan 8.310 nan 0.000 0.442 1428 Y N -0.132 120.133 120.300 -0.059 0.000 2.863 1428 Y HA 0.604 5.154 4.550 0.000 0.000 0.348 1428 Y C 0.687 176.711 175.900 0.207 0.000 1.028 1428 Y CA -0.737 57.412 58.100 0.082 0.000 1.213 1428 Y CB 0.541 39.081 38.460 0.134 0.000 1.120 1428 Y HN 0.148 nan 8.280 nan 0.000 0.598 1429 A N 1.525 124.478 122.820 0.222 0.000 2.218 1429 A HA 0.403 4.723 4.320 0.000 0.000 0.209 1429 A C 1.208 178.893 177.584 0.168 0.000 1.168 1429 A CA 0.638 52.800 52.037 0.208 0.000 0.804 1429 A CB -0.134 18.938 19.000 0.120 0.000 0.834 1429 A HN 0.718 nan 8.150 nan 0.000 0.482 1430 G N -1.229 107.672 108.800 0.168 0.000 2.568 1430 G HA2 0.557 4.517 3.960 0.000 0.000 0.313 1430 G HA3 0.557 4.517 3.960 0.000 0.000 0.313 1430 G C -1.358 173.594 174.900 0.086 0.000 1.227 1430 G CA -0.409 44.761 45.100 0.117 0.000 0.979 1430 G HN 0.046 nan 8.290 nan 0.000 0.486 1431 L N 0.020 121.269 121.223 0.043 0.000 2.354 1431 L HA 0.788 5.128 4.340 0.000 0.000 0.269 1431 L C 0.037 176.922 176.870 0.025 0.000 1.005 1431 L CA -0.896 53.942 54.840 -0.003 0.000 0.819 1431 L CB 2.202 44.222 42.059 -0.065 0.000 1.311 1431 L HN 0.509 nan 8.230 nan 0.000 0.423 1432 S N 2.731 118.440 115.700 0.015 0.000 2.737 1432 S HA 0.490 4.960 4.470 0.000 0.000 0.269 1432 S C -1.132 173.553 174.600 0.142 0.000 1.150 1432 S CA -0.543 57.720 58.200 0.104 0.000 1.077 1432 S CB 0.528 63.850 63.200 0.203 0.000 1.075 1432 S HN 0.512 nan 8.310 nan 0.000 0.476 1433 L N 4.727 126.026 121.223 0.128 0.000 2.426 1433 L HA 0.624 4.964 4.340 0.000 0.000 0.271 1433 L C 0.118 177.060 176.870 0.120 0.000 1.169 1433 L CA 0.761 55.669 54.840 0.113 0.000 0.836 1433 L CB 1.417 43.553 42.059 0.128 0.000 1.112 1433 L HN 0.583 nan 8.230 nan 0.000 0.465 1434 S N 3.364 119.047 115.700 -0.027 0.000 2.577 1434 S HA 0.697 5.167 4.470 0.000 0.000 0.294 1434 S C -0.579 173.964 174.600 -0.093 0.000 1.161 1434 S CA -0.084 57.987 58.200 -0.216 0.000 1.143 1434 S CB -0.217 62.444 63.200 -0.900 0.000 0.991 1434 S HN 0.988 nan 8.310 nan 0.000 0.475 1435 S N 3.798 119.498 115.700 -0.001 0.000 2.667 1435 S HA 0.621 5.091 4.470 0.000 0.000 0.292 1435 S C -0.396 174.164 174.600 -0.066 0.000 1.126 1435 S CA -1.109 57.090 58.200 -0.001 0.000 0.881 1435 S CB 1.113 64.442 63.200 0.215 0.000 1.132 1435 S HN 0.792 nan 8.310 nan 0.000 0.492 1436 R N 0.725 121.073 120.500 -0.254 0.000 2.585 1436 R HA 0.142 4.482 4.340 0.000 0.000 0.275 1436 R C 0.901 177.225 176.300 0.040 0.000 1.018 1436 R CA -0.247 55.733 56.100 -0.201 0.000 1.072 1436 R CB 0.385 30.420 30.300 -0.442 0.000 0.953 1436 R HN 0.797 nan 8.270 nan 0.000 0.419 1454 P HA 0.188 nan 4.420 nan 0.000 0.225 1454 P C -0.149 176.587 177.300 -0.940 0.000 1.156 1454 P CA 0.215 62.653 63.100 -1.103 0.000 0.787 1454 P CB -0.129 30.282 31.700 -2.148 0.000 0.802 1455 F N 0.926 120.702 119.950 -0.289 0.000 2.313 1455 F HA 0.281 4.809 4.527 0.000 0.000 0.369 1455 F C 1.606 177.358 175.800 -0.080 0.000 1.109 1455 F CA -0.698 57.234 58.000 -0.114 0.000 1.132 1455 F CB 0.909 39.913 39.000 0.008 0.000 1.291 1455 F HN -0.351 nan 8.300 nan 0.000 0.496 1456 K N 2.131 122.567 120.400 0.061 0.000 1.975 1456 K HA -0.007 4.314 4.320 0.000 0.000 0.210 1456 K C 0.758 177.444 176.600 0.143 0.000 1.041 1456 K CA 1.351 57.669 56.287 0.052 0.000 0.942 1456 K CB -0.377 32.115 32.500 -0.012 0.000 0.729 1456 K HN 0.774 nan 8.250 nan 0.000 0.439 1457 H N -3.019 116.116 119.070 0.109 0.000 2.918 1457 H HA 0.486 5.042 4.556 0.000 0.000 0.303 1457 H C -1.310 174.064 175.328 0.076 0.000 1.380 1457 H CA -0.923 55.172 56.048 0.080 0.000 1.134 1457 H CB 1.015 30.812 29.762 0.059 0.000 1.842 1457 H HN -0.192 nan 8.280 nan 0.000 0.533 1458 V N 0.642 120.718 119.914 0.270 0.000 2.531 1458 V HA 0.638 4.758 4.120 0.000 0.000 0.301 1458 V C -0.126 176.038 176.094 0.117 0.000 1.034 1458 V CA -0.273 62.104 62.300 0.129 0.000 0.865 1458 V CB 0.981 32.808 31.823 0.006 0.000 0.995 1458 V HN 1.010 nan 8.190 nan 0.000 0.424 1459 A N 5.608 128.422 122.820 -0.010 0.000 2.340 1459 A HA 0.907 5.227 4.320 0.000 0.000 0.331 1459 A C -0.804 176.667 177.584 -0.188 0.000 1.140 1459 A CA -0.646 51.272 52.037 -0.198 0.000 0.801 1459 A CB 1.059 19.722 19.000 -0.561 0.000 1.234 1459 A HN 0.778 nan 8.150 nan 0.000 0.469 1460 L N 0.944 122.042 121.223 -0.209 0.000 2.357 1460 L HA 0.617 4.957 4.340 0.000 0.000 0.273 1460 L C 0.007 176.788 176.870 -0.148 0.000 1.080 1460 L CA -0.401 54.365 54.840 -0.124 0.000 0.803 1460 L CB 1.053 43.023 42.059 -0.149 0.000 1.174 1460 L HN 1.011 nan 8.230 nan 0.000 0.443 1461 C N -1.098 118.249 119.300 0.079 0.000 3.306 1461 C HA 0.325 4.785 4.460 0.000 0.000 0.335 1461 C C 1.358 176.518 174.990 0.284 0.000 1.382 1461 C CA -0.276 58.845 59.018 0.171 0.000 1.254 1461 C CB 1.188 28.974 27.740 0.077 0.000 1.555 1461 C HN 0.879 nan 8.230 nan 0.000 0.463 1462 S N 0.319 116.167 115.700 0.248 0.000 2.382 1462 S HA 0.152 4.622 4.470 0.000 0.000 0.228 1462 S C 0.457 175.128 174.600 0.118 0.000 1.027 1462 S CA 1.416 59.707 58.200 0.152 0.000 0.991 1462 S CB -0.528 62.733 63.200 0.102 0.000 0.823 1462 S HN 1.548 nan 8.310 nan 0.000 0.469 1463 V N 0.244 120.228 119.914 0.117 0.000 2.950 1463 V HA 0.651 4.771 4.120 0.000 0.000 0.295 1463 V C 0.278 176.435 176.094 0.104 0.000 1.297 1463 V CA -0.678 61.683 62.300 0.102 0.000 0.962 1463 V CB 1.345 33.218 31.823 0.084 0.000 1.081 1463 V HN 0.433 nan 8.190 nan 0.000 0.432 1464 G N 1.632 110.493 108.800 0.101 0.000 2.537 1464 G HA2 0.429 4.390 3.960 0.000 0.000 0.273 1464 G HA3 0.429 4.390 3.960 0.000 0.000 0.273 1464 G C 0.462 175.419 174.900 0.096 0.000 1.189 1464 G CA -0.473 44.689 45.100 0.104 0.000 0.881 1464 G HN 0.717 nan 8.290 nan 0.000 0.535 1465 R N -0.521 120.038 120.500 0.099 0.000 2.235 1465 R HA 0.014 4.354 4.340 0.000 0.000 0.213 1465 R C 0.618 176.960 176.300 0.069 0.000 1.059 1465 R CA 0.608 56.755 56.100 0.078 0.000 0.997 1465 R CB 0.069 30.413 30.300 0.072 0.000 0.884 1465 R HN 0.429 nan 8.270 nan 0.000 0.462 1466 R N 0.817 121.364 120.500 0.078 0.000 2.604 1466 R HA 0.313 4.653 4.340 0.000 0.000 0.287 1466 R C -0.241 176.112 176.300 0.089 0.000 0.970 1466 R CA -0.934 55.211 56.100 0.075 0.000 0.946 1466 R CB 1.236 31.580 30.300 0.073 0.000 1.127 1466 R HN -0.171 nan 8.270 nan 0.000 0.473 1467 R N 0.361 120.924 120.500 0.104 0.000 2.615 1467 R HA 0.217 4.557 4.340 0.000 0.000 0.270 1467 R C 0.951 177.319 176.300 0.112 0.000 1.081 1467 R CA 0.210 56.408 56.100 0.164 0.000 1.154 1467 R CB 0.488 30.962 30.300 0.290 0.000 1.063 1467 R HN 1.011 nan 8.270 nan 0.000 0.519 1468 G N 0.289 109.150 108.800 0.102 0.000 2.136 1468 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 1468 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 1468 G C 0.383 175.339 174.900 0.093 0.000 0.989 1468 G CA 0.739 45.853 45.100 0.024 0.000 0.682 1468 G HN 0.674 nan 8.290 nan 0.000 0.522 1469 T N -1.577 113.042 114.554 0.109 0.000 3.260 1469 T HA 0.603 4.953 4.350 0.000 0.000 0.254 1469 T C 0.672 175.434 174.700 0.104 0.000 0.951 1469 T CA -0.148 62.014 62.100 0.103 0.000 0.918 1469 T CB 0.753 69.667 68.868 0.076 0.000 1.098 1469 T HN 0.806 nan 8.240 nan 0.000 0.563 1470 L N 2.573 123.888 121.223 0.153 0.000 2.456 1470 L HA 0.580 4.920 4.340 0.000 0.000 0.272 1470 L C 0.207 177.159 176.870 0.136 0.000 1.189 1470 L CA -0.144 54.786 54.840 0.151 0.000 0.846 1470 L CB 0.055 42.215 42.059 0.169 0.000 1.111 1470 L HN 0.448 nan 8.230 nan 0.000 0.475 1471 A N 5.449 128.314 122.820 0.074 0.000 2.276 1471 A HA 0.652 4.972 4.320 0.000 0.000 0.316 1471 A C -0.886 176.637 177.584 -0.101 0.000 1.229 1471 A CA -0.577 51.420 52.037 -0.066 0.000 0.851 1471 A CB 0.832 19.754 19.000 -0.129 0.000 1.165 1471 A HN 0.525 nan 8.150 nan 0.000 0.513 1472 V N 3.707 123.573 119.914 -0.080 0.000 2.370 1472 V HA 0.307 4.427 4.120 0.000 0.000 0.283 1472 V C -1.032 174.985 176.094 -0.128 0.000 1.023 1472 V CA -0.270 62.029 62.300 -0.001 0.000 0.857 1472 V CB 0.595 32.499 31.823 0.136 0.000 0.985 1472 V HN 0.762 nan 8.190 nan 0.000 0.443 1473 Y N 2.703 123.158 120.300 0.259 0.000 2.342 1473 Y HA 0.786 5.336 4.550 0.000 0.000 0.334 1473 Y C 0.757 176.900 175.900 0.404 0.000 1.067 1473 Y CA -0.242 58.013 58.100 0.258 0.000 1.128 1473 Y CB 2.163 40.725 38.460 0.171 0.000 1.200 1473 Y HN 0.755 nan 8.280 nan 0.000 0.464 1474 G N 1.934 111.038 108.800 0.507 0.000 2.673 1474 G HA2 0.311 4.271 3.960 0.000 0.000 0.292 1474 G HA3 0.311 4.271 3.960 0.000 0.000 0.292 1474 G C -0.253 174.860 174.900 0.356 0.000 1.450 1474 G CA -0.900 44.525 45.100 0.541 0.000 0.837 1474 G HN 0.403 nan 8.290 nan 0.000 0.505 1475 R N -0.263 120.354 120.500 0.195 0.000 2.119 1475 R HA 0.053 4.393 4.340 0.000 0.000 0.222 1475 R C 0.023 176.453 176.300 0.217 0.000 1.088 1475 R CA 0.573 56.777 56.100 0.173 0.000 0.984 1475 R CB 0.064 30.379 30.300 0.025 0.000 0.884 1475 R HN 0.548 nan 8.270 nan 0.000 0.447 1476 D N 1.167 121.644 120.400 0.129 0.000 2.303 1476 D HA 0.132 4.772 4.640 0.000 0.000 0.236 1476 D C -1.645 174.562 176.300 -0.155 0.000 1.068 1476 D CA -2.617 51.362 54.000 -0.035 0.000 0.830 1476 D CB 1.938 42.767 40.800 0.049 0.000 1.109 1476 D HN -0.155 nan 8.370 nan 0.000 0.496 1477 P HA -0.166 nan 4.420 nan 0.000 0.216 1477 P C 0.887 177.849 177.300 -0.564 0.000 1.150 1477 P CA 0.954 63.495 63.100 -0.931 0.000 0.837 1477 P CB 0.612 31.161 31.700 -1.920 0.000 0.786 1478 E N -0.459 119.520 120.200 -0.369 0.000 2.012 1478 E HA -0.210 4.140 4.350 0.000 0.000 0.197 1478 E C 1.975 178.610 176.600 0.059 0.000 1.007 1478 E CA 1.265 57.667 56.400 0.004 0.000 0.816 1478 E CB -1.198 28.573 29.700 0.118 0.000 0.762 1478 E HN 0.335 nan 8.360 nan 0.000 0.451 1479 W N 1.842 123.113 121.300 -0.049 0.000 2.325 1479 W HA -0.238 4.422 4.660 -0.000 0.000 0.299 1479 W C 2.171 178.709 176.519 0.031 0.000 1.215 1479 W CA 1.759 59.105 57.345 0.001 0.000 1.244 1479 W CB -0.327 29.139 29.460 0.010 0.000 1.140 1479 W HN -0.163 nan 8.180 nan 0.000 0.523 1480 V N -0.377 119.570 119.914 0.055 0.000 2.244 1480 V HA -0.338 3.782 4.120 0.000 0.000 0.244 1480 V C 2.369 178.477 176.094 0.023 0.000 1.042 1480 V CA 2.485 64.771 62.300 -0.022 0.000 1.006 1480 V CB -1.628 30.290 31.823 0.159 0.000 0.641 1480 V HN 0.320 nan 8.190 nan 0.000 0.446 1481 T N -1.269 113.326 114.554 0.069 0.000 2.897 1481 T HA -0.263 4.087 4.350 0.000 0.000 0.271 1481 T C 1.806 176.542 174.700 0.060 0.000 1.084 1481 T CA 1.689 63.860 62.100 0.119 0.000 1.123 1481 T CB -0.197 68.728 68.868 0.095 0.000 0.865 1481 T HN 0.408 nan 8.240 nan 0.000 0.496 1482 Q N 0.131 119.888 119.800 -0.072 0.000 2.369 1482 Q HA 0.153 4.493 4.340 0.000 0.000 0.206 1482 Q C 2.063 177.915 176.000 -0.247 0.000 0.963 1482 Q CA 0.940 56.653 55.803 -0.149 0.000 0.894 1482 Q CB -0.071 28.551 28.738 -0.194 0.000 0.965 1482 Q HN 0.307 nan 8.270 nan 0.000 0.475 1483 R N -1.306 118.979 120.500 -0.359 0.000 2.276 1483 R HA 0.079 4.419 4.340 0.000 0.000 0.203 1483 R C -0.451 175.549 176.300 -0.500 0.000 1.017 1483 R CA 0.271 56.057 56.100 -0.524 0.000 1.010 1483 R CB 0.150 30.004 30.300 -0.743 0.000 0.900 1483 R HN 0.059 nan 8.270 nan 0.000 0.469 1484 F N 1.657 121.542 119.950 -0.107 0.000 2.350 1484 F HA 0.278 4.805 4.527 0.000 0.000 0.365 1484 F C -1.162 174.611 175.800 -0.046 0.000 1.122 1484 F CA -2.753 55.235 58.000 -0.021 0.000 1.139 1484 F CB 1.327 40.354 39.000 0.045 0.000 1.220 1484 F HN -0.077 nan 8.300 nan 0.000 0.499 1485 P HA -0.181 nan 4.420 nan 0.000 0.220 1485 P C 0.850 178.187 177.300 0.063 0.000 1.148 1485 P CA 1.336 64.456 63.100 0.032 0.000 0.803 1485 P CB 0.419 32.118 31.700 -0.003 0.000 0.782 1486 D N 0.182 120.661 120.400 0.132 0.000 2.182 1486 D HA -0.047 4.593 4.640 0.000 0.000 0.201 1486 D C 1.163 177.516 176.300 0.089 0.000 0.986 1486 D CA 0.682 54.757 54.000 0.125 0.000 0.847 1486 D CB -0.163 40.765 40.800 0.212 0.000 0.942 1486 D HN 0.266 nan 8.370 nan 0.000 0.467 1487 L N 0.869 122.121 121.223 0.049 0.000 2.452 1487 L HA 0.140 4.480 4.340 0.000 0.000 0.267 1487 L C 1.063 177.909 176.870 -0.039 0.000 1.188 1487 L CA -0.190 54.615 54.840 -0.059 0.000 0.821 1487 L CB 0.911 42.840 42.059 -0.218 0.000 1.102 1487 L HN -0.050 nan 8.230 nan 0.000 0.470 1488 T N -1.698 112.826 114.554 -0.049 0.000 2.950 1488 T HA 0.529 4.879 4.350 0.000 0.000 0.288 1488 T C 0.939 175.612 174.700 -0.045 0.000 1.035 1488 T CA -0.258 61.822 62.100 -0.034 0.000 1.028 1488 T CB 1.834 70.689 68.868 -0.021 0.000 1.109 1488 T HN 0.601 nan 8.240 nan 0.000 0.514 1489 A N 1.139 123.939 122.820 -0.032 0.000 1.948 1489 A HA 0.079 4.399 4.320 0.000 0.000 0.220 1489 A C 2.551 180.107 177.584 -0.047 0.000 1.177 1489 A CA 2.229 54.246 52.037 -0.033 0.000 0.636 1489 A CB -1.550 17.437 19.000 -0.023 0.000 0.815 1489 A HN 1.295 nan 8.150 nan 0.000 0.449 1490 A N -0.030 122.764 122.820 -0.043 0.000 1.858 1490 A HA -0.183 4.137 4.320 0.000 0.000 0.216 1490 A C 1.816 179.361 177.584 -0.064 0.000 1.190 1490 A CA 1.872 53.881 52.037 -0.047 0.000 0.617 1490 A CB -0.673 18.308 19.000 -0.032 0.000 0.827 1490 A HN 0.463 nan 8.150 nan 0.000 0.443 1491 D N -0.339 120.021 120.400 -0.067 0.000 2.103 1491 D HA -0.181 4.460 4.640 0.000 0.000 0.190 1491 D C 2.181 178.407 176.300 -0.123 0.000 0.997 1491 D CA 1.567 55.510 54.000 -0.094 0.000 0.833 1491 D CB -0.412 40.316 40.800 -0.121 0.000 0.961 1491 D HN 0.454 nan 8.370 nan 0.000 0.447 1492 R N 0.370 120.801 120.500 -0.116 0.000 2.091 1492 R HA -0.138 4.202 4.340 0.000 0.000 0.238 1492 R C 1.923 178.120 176.300 -0.172 0.000 1.136 1492 R CA 1.416 57.456 56.100 -0.099 0.000 0.959 1492 R CB -0.305 29.974 30.300 -0.035 0.000 0.856 1492 R HN 0.189 nan 8.270 nan 0.000 0.437 1493 D N -0.356 119.955 120.400 -0.147 0.000 2.133 1493 D HA -0.140 4.500 4.640 0.000 0.000 0.195 1493 D C 1.875 178.037 176.300 -0.229 0.000 0.997 1493 D CA 1.619 55.511 54.000 -0.180 0.000 0.840 1493 D CB -0.442 40.290 40.800 -0.114 0.000 0.947 1493 D HN 0.406 nan 8.370 nan 0.000 0.452 1494 G N 0.183 108.880 108.800 -0.172 0.000 2.404 1494 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 1494 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 1494 G C 1.623 176.403 174.900 -0.200 0.000 1.174 1494 G CA 0.403 45.412 45.100 -0.151 0.000 0.780 1494 G HN 0.249 nan 8.290 nan 0.000 0.537 1495 L N -0.114 120.989 121.223 -0.201 0.000 2.046 1495 L HA -0.025 4.315 4.340 0.000 0.000 0.208 1495 L C 2.888 179.387 176.870 -0.619 0.000 1.077 1495 L CA 1.359 56.114 54.840 -0.142 0.000 0.747 1495 L CB -0.501 41.619 42.059 0.102 0.000 0.896 1495 L HN 0.173 nan 8.230 nan 0.000 0.432 1496 R N 0.640 120.369 120.500 -1.285 0.000 2.105 1496 R HA -0.195 4.145 4.340 0.000 0.000 0.239 1496 R C 2.311 177.828 176.300 -1.306 0.000 1.135 1496 R CA 1.520 56.200 56.100 -2.365 0.000 0.967 1496 R CB -0.215 29.323 30.300 -1.271 0.000 0.861 1496 R HN 0.365 nan 8.270 nan 0.000 0.442 1497 A N 0.512 122.944 122.820 -0.647 0.000 1.930 1497 A HA -0.171 4.149 4.320 0.000 0.000 0.217 1497 A C 2.024 179.457 177.584 -0.251 0.000 1.175 1497 A CA 1.261 53.088 52.037 -0.351 0.000 0.627 1497 A CB -0.336 18.534 19.000 -0.216 0.000 0.815 1497 A HN 0.488 nan 8.150 nan 0.000 0.443 1498 Q N -1.362 118.308 119.800 -0.216 0.000 2.083 1498 Q HA -0.183 4.157 4.340 0.000 0.000 0.198 1498 Q C 1.949 178.002 176.000 0.088 0.000 0.969 1498 Q CA 1.676 57.456 55.803 -0.039 0.000 0.838 1498 Q CB -0.326 28.422 28.738 0.017 0.000 0.900 1498 Q HN 1.049 nan 8.270 nan 0.000 0.436 1499 W N 1.337 122.669 121.300 0.052 0.000 2.519 1499 W HA 0.076 4.736 4.660 -0.000 0.000 0.266 1499 W C 0.536 177.102 176.519 0.079 0.000 1.253 1499 W CA -0.098 57.297 57.345 0.083 0.000 1.274 1499 W CB -0.343 29.155 29.460 0.062 0.000 1.114 1499 W HN -0.083 nan 8.180 nan 0.000 0.596 1512 D N 2.993 123.421 120.400 0.047 0.000 3.988 1512 D HA -0.008 4.632 4.640 0.000 0.000 0.201 1512 D C -0.997 175.353 176.300 0.084 0.000 1.147 1512 D CA 0.111 54.155 54.000 0.074 0.000 0.749 1512 D CB 1.170 42.025 40.800 0.093 0.000 1.190 1512 D HN 0.155 nan 8.370 nan 0.000 0.621 1513 P HA 0.037 nan 4.420 nan 0.000 0.257 1513 P C 0.081 177.444 177.300 0.104 0.000 1.325 1513 P CA -0.221 62.919 63.100 0.068 0.000 0.850 1513 P CB -0.188 31.538 31.700 0.043 0.000 1.324 1514 F N 1.793 121.737 119.950 -0.010 0.000 2.334 1514 F HA 0.320 4.847 4.527 0.000 0.000 0.365 1514 F C 0.774 176.583 175.800 0.014 0.000 1.124 1514 F CA -0.957 57.039 58.000 -0.007 0.000 1.166 1514 F CB 0.682 39.705 39.000 0.037 0.000 1.355 1514 F HN -0.337 nan 8.300 nan 0.000 0.532 1515 R N 2.821 123.162 120.500 -0.264 0.000 2.568 1515 R HA 0.219 4.559 4.340 0.000 0.000 0.288 1515 R C 0.107 176.219 176.300 -0.314 0.000 1.077 1515 R CA -0.144 55.837 56.100 -0.199 0.000 1.102 1515 R CB 0.355 30.583 30.300 -0.120 0.000 1.278 1515 R HN 0.401 nan 8.270 nan 0.000 0.560 1516 S N -0.344 114.958 115.700 -0.664 0.000 2.810 1516 S HA 0.573 5.043 4.470 0.000 0.000 0.315 1516 S C -1.343 173.113 174.600 -0.240 0.000 1.138 1516 S CA -0.765 57.126 58.200 -0.515 0.000 0.889 1516 S CB 1.020 63.818 63.200 -0.669 0.000 1.236 1516 S HN 0.315 nan 8.310 nan 0.000 0.548 1517 D N -0.967 119.466 120.400 0.054 0.000 2.744 1517 D HA 0.415 5.055 4.640 0.000 0.000 0.304 1517 D C 0.981 177.434 176.300 0.256 0.000 1.179 1517 D CA -0.013 54.150 54.000 0.270 0.000 1.024 1517 D CB 0.360 41.311 40.800 0.252 0.000 1.453 1517 D HN 0.385 nan 8.370 nan 0.000 0.529 1518 S N -1.047 114.705 115.700 0.086 0.000 2.370 1518 S HA -0.293 4.177 4.470 0.000 0.000 0.226 1518 S C 1.816 176.374 174.600 -0.071 0.000 1.033 1518 S CA 1.033 59.197 58.200 -0.060 0.000 1.011 1518 S CB -1.174 61.851 63.200 -0.292 0.000 0.852 1518 S HN 0.549 nan 8.310 nan 0.000 0.457 1519 Y N 2.754 123.115 120.300 0.102 0.000 2.165 1519 Y HA 0.031 4.581 4.550 0.000 0.000 0.286 1519 Y C 3.020 178.975 175.900 0.092 0.000 1.155 1519 Y CA 0.649 58.798 58.100 0.081 0.000 1.164 1519 Y CB -1.362 37.131 38.460 0.055 0.000 0.978 1519 Y HN 0.396 nan 8.280 nan 0.000 0.513 1520 G N 0.123 109.067 108.800 0.239 0.000 2.421 1520 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 1520 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 1520 G C 1.664 176.674 174.900 0.183 0.000 1.171 1520 G CA 1.237 46.438 45.100 0.169 0.000 0.775 1520 G HN 0.369 nan 8.290 nan 0.000 0.543 1521 L N 0.004 121.367 121.223 0.233 0.000 2.083 1521 L HA 0.039 4.379 4.340 0.000 0.000 0.209 1521 L C 2.757 179.758 176.870 0.219 0.000 1.083 1521 L CA 0.383 55.392 54.840 0.281 0.000 0.752 1521 L CB -0.430 41.853 42.059 0.374 0.000 0.899 1521 L HN 0.165 nan 8.230 nan 0.000 0.433 1522 L N -0.079 121.244 121.223 0.167 0.000 2.079 1522 L HA -0.168 4.172 4.340 0.000 0.000 0.210 1522 L C 2.374 179.328 176.870 0.141 0.000 1.081 1522 L CA 1.769 56.690 54.840 0.135 0.000 0.752 1522 L CB -0.647 41.476 42.059 0.107 0.000 0.896 1522 L HN 0.333 nan 8.230 nan 0.000 0.433 1523 G N -0.281 108.609 108.800 0.149 0.000 2.414 1523 G HA2 -0.366 3.594 3.960 0.000 0.000 0.215 1523 G HA3 -0.366 3.594 3.960 0.000 0.000 0.215 1523 G C 1.247 176.226 174.900 0.132 0.000 1.188 1523 G CA 0.814 45.992 45.100 0.131 0.000 0.783 1523 G HN 0.461 nan 8.290 nan 0.000 0.537 1524 N N 0.400 119.188 118.700 0.146 0.000 2.430 1524 N HA -0.092 4.648 4.740 0.000 0.000 0.186 1524 N C 2.075 177.684 175.510 0.165 0.000 1.032 1524 N CA 1.511 54.653 53.050 0.153 0.000 0.893 1524 N CB -0.231 38.359 38.487 0.171 0.000 0.957 1524 N HN 0.204 nan 8.380 nan 0.000 0.442 1525 S N -1.374 114.422 115.700 0.159 0.000 2.387 1525 S HA -0.006 4.464 4.470 0.000 0.000 0.226 1525 S C 1.815 176.488 174.600 0.122 0.000 1.026 1525 S CA 0.810 59.087 58.200 0.128 0.000 0.972 1525 S CB -0.523 62.741 63.200 0.107 0.000 0.814 1525 S HN 0.298 nan 8.310 nan 0.000 0.477 1526 V N 2.126 122.126 119.914 0.143 0.000 2.343 1526 V HA -0.152 3.968 4.120 0.000 0.000 0.247 1526 V C 1.670 177.921 176.094 0.261 0.000 1.051 1526 V CA 2.487 64.903 62.300 0.193 0.000 1.036 1526 V CB -0.749 31.183 31.823 0.181 0.000 0.654 1526 V HN 0.447 nan 8.190 nan 0.000 0.451 1527 D N 0.847 121.366 120.400 0.198 0.000 2.158 1527 D HA -0.179 4.461 4.640 0.000 0.000 0.197 1527 D C 2.198 178.622 176.300 0.207 0.000 0.995 1527 D CA 1.778 55.898 54.000 0.200 0.000 0.846 1527 D CB -0.529 40.355 40.800 0.141 0.000 0.941 1527 D HN 0.580 nan 8.370 nan 0.000 0.456 1528 A N 0.714 123.625 122.820 0.152 0.000 1.933 1528 A HA -0.103 4.217 4.320 0.000 0.000 0.218 1528 A C 2.315 179.923 177.584 0.040 0.000 1.175 1528 A CA 0.732 52.829 52.037 0.101 0.000 0.628 1528 A CB -0.777 18.270 19.000 0.079 0.000 0.814 1528 A HN 0.244 nan 8.150 nan 0.000 0.444 1529 L N -2.175 119.053 121.223 0.009 0.000 2.447 1529 L HA -0.177 4.163 4.340 0.000 0.000 0.225 1529 L C 1.263 177.809 176.870 -0.541 0.000 1.148 1529 L CA 0.971 55.666 54.840 -0.242 0.000 0.808 1529 L CB -0.423 41.458 42.059 -0.297 0.000 0.928 1529 L HN 0.542 nan 8.230 nan 0.000 0.448 1530 Y N -1.386 118.933 120.300 0.032 0.000 2.612 1530 Y HA 0.325 4.875 4.550 0.000 0.000 0.250 1530 Y C 0.768 176.687 175.900 0.031 0.000 1.175 1530 Y CA -0.691 57.426 58.100 0.029 0.000 1.205 1530 Y CB 0.260 38.737 38.460 0.029 0.000 1.201 1530 Y HN -0.039 nan 8.280 nan 0.000 0.532 1531 I N 2.068 122.691 120.570 0.089 0.000 2.406 1531 I HA 0.035 4.205 4.170 0.000 0.000 0.293 1531 I C 0.685 176.828 176.117 0.044 0.000 1.101 1531 I CA 0.007 61.353 61.300 0.076 0.000 1.334 1531 I CB 0.355 38.395 38.000 0.067 0.000 1.421 1531 I HN 0.095 nan 8.210 nan 0.000 0.513 1532 R N 6.861 127.391 120.500 0.051 0.000 2.484 1532 R HA -0.019 4.321 4.340 0.000 0.000 0.293 1532 R C 0.295 176.606 176.300 0.018 0.000 1.023 1532 R CA 0.420 56.539 56.100 0.031 0.000 1.037 1532 R CB 0.275 30.597 30.300 0.037 0.000 0.951 1532 R HN 0.578 nan 8.270 nan 0.000 0.418 1533 E N 1.136 121.340 120.200 0.007 0.000 3.547 1533 E HA -0.314 4.036 4.350 0.000 0.000 0.309 1533 E C 0.790 177.396 176.600 0.010 0.000 0.855 1533 E CA 1.028 57.430 56.400 0.003 0.000 1.122 1533 E CB -1.117 28.581 29.700 -0.004 0.000 1.569 1533 E HN 0.818 nan 8.360 nan 0.000 0.429 1534 R N 0.695 121.201 120.500 0.010 0.000 2.132 1534 R HA -0.194 4.146 4.340 0.000 0.000 0.233 1534 R C 2.282 178.595 176.300 0.022 0.000 1.125 1534 R CA 2.118 58.229 56.100 0.018 0.000 0.914 1534 R CB -0.245 30.058 30.300 0.005 0.000 0.845 1534 R HN 0.154 nan 8.270 nan 0.000 0.431 1535 L N 0.280 121.510 121.223 0.010 0.000 1.971 1535 L HA -0.151 4.189 4.340 0.000 0.000 0.215 1535 L C -0.383 176.507 176.870 0.032 0.000 1.072 1535 L CA 2.250 57.099 54.840 0.016 0.000 0.758 1535 L CB -2.317 39.745 42.059 0.004 0.000 0.889 1535 L HN 0.222 nan 8.230 nan 0.000 0.433 1536 P HA -0.191 nan 4.420 nan 0.000 0.214 1536 P C 1.683 179.025 177.300 0.070 0.000 1.163 1536 P CA 1.519 64.643 63.100 0.040 0.000 0.889 1536 P CB -0.016 31.695 31.700 0.017 0.000 0.790 1537 K N -1.129 119.303 120.400 0.054 0.000 2.074 1537 K HA -0.159 4.162 4.320 0.000 0.000 0.209 1537 K C 1.903 178.589 176.600 0.143 0.000 1.048 1537 K CA 1.211 57.547 56.287 0.081 0.000 0.926 1537 K CB -0.782 31.749 32.500 0.051 0.000 0.713 1537 K HN 0.037 nan 8.250 nan 0.000 0.444 1538 L N 1.303 122.587 121.223 0.101 0.000 2.027 1538 L HA -0.132 4.208 4.340 0.000 0.000 0.206 1538 L C 2.194 179.123 176.870 0.097 0.000 1.074 1538 L CA 1.589 56.487 54.840 0.097 0.000 0.745 1538 L CB -0.740 41.361 42.059 0.069 0.000 0.898 1538 L HN 0.126 nan 8.230 nan 0.000 0.433 1539 R N -1.779 118.775 120.500 0.091 0.000 2.083 1539 R HA -0.262 4.078 4.340 0.000 0.000 0.237 1539 R C 2.271 178.629 176.300 0.096 0.000 1.137 1539 R CA 1.850 57.995 56.100 0.076 0.000 0.951 1539 R CB -0.923 29.418 30.300 0.069 0.000 0.851 1539 R HN 0.300 nan 8.270 nan 0.000 0.434 1540 Y N 2.474 122.781 120.300 0.012 0.000 2.165 1540 Y HA -0.271 4.280 4.550 0.000 0.000 0.286 1540 Y C 1.834 177.742 175.900 0.013 0.000 1.155 1540 Y CA 1.785 59.891 58.100 0.010 0.000 1.164 1540 Y CB -0.219 38.247 38.460 0.010 0.000 0.978 1540 Y HN 0.047 nan 8.280 nan 0.000 0.513 1541 D N 0.111 120.572 120.400 0.101 0.000 2.117 1541 D HA -0.196 4.444 4.640 0.000 0.000 0.197 1541 D C 2.095 178.377 176.300 -0.029 0.000 0.987 1541 D CA 1.523 55.539 54.000 0.027 0.000 0.829 1541 D CB -0.346 40.522 40.800 0.112 0.000 0.961 1541 D HN 0.391 nan 8.370 nan 0.000 0.460 1542 K N 0.774 121.172 120.400 -0.003 0.000 2.009 1542 K HA -0.219 4.101 4.320 0.000 0.000 0.210 1542 K C 2.151 178.712 176.600 -0.066 0.000 1.049 1542 K CA 1.457 57.734 56.287 -0.018 0.000 0.929 1542 K CB -0.066 32.431 32.500 -0.006 0.000 0.714 1542 K HN 0.020 nan 8.250 nan 0.000 0.440 1543 Q N 0.326 120.067 119.800 -0.098 0.000 2.135 1543 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 1543 Q C 2.147 178.039 176.000 -0.180 0.000 0.981 1543 Q CA 1.400 57.126 55.803 -0.129 0.000 0.856 1543 Q CB -0.060 28.597 28.738 -0.135 0.000 0.902 1543 Q HN 0.342 nan 8.270 nan 0.000 0.425 1544 L N 0.153 121.213 121.223 -0.272 0.000 2.056 1544 L HA -0.120 4.221 4.340 0.000 0.000 0.207 1544 L C 2.090 178.865 176.870 -0.159 0.000 1.078 1544 L CA 1.543 56.211 54.840 -0.286 0.000 0.749 1544 L CB -0.203 41.614 42.059 -0.404 0.000 0.901 1544 L HN 0.282 nan 8.230 nan 0.000 0.433 1545 V N -3.438 116.433 119.914 -0.072 0.000 3.608 1545 V HA 0.479 4.599 4.120 0.000 0.000 0.269 1545 V C 1.544 177.665 176.094 0.045 0.000 1.245 1545 V CA 0.362 62.690 62.300 0.046 0.000 1.138 1545 V CB -0.767 31.235 31.823 0.298 0.000 0.841 1545 V HN 0.547 nan 8.190 nan 0.000 0.451 1546 G N 0.447 109.224 108.800 -0.037 0.000 2.137 1546 G HA2 -0.244 3.716 3.960 0.000 0.000 0.237 1546 G HA3 -0.244 3.716 3.960 0.000 0.000 0.237 1546 G C 0.489 175.319 174.900 -0.118 0.000 1.002 1546 G CA 0.363 45.425 45.100 -0.063 0.000 0.702 1546 G HN 0.633 nan 8.290 nan 0.000 0.515 1547 V N 0.427 120.249 119.914 -0.154 0.000 3.141 1547 V HA -0.062 4.058 4.120 0.000 0.000 0.265 1547 V C 2.726 178.728 176.094 -0.154 0.000 1.126 1547 V CA 2.663 64.814 62.300 -0.248 0.000 1.141 1547 V CB 0.039 31.691 31.823 -0.284 0.000 0.743 1547 V HN 0.714 nan 8.190 nan 0.000 0.492 1548 T N -0.049 114.444 114.554 -0.102 0.000 2.732 1548 T HA -0.200 4.150 4.350 0.000 0.000 0.261 1548 T C 1.774 176.430 174.700 -0.073 0.000 1.040 1548 T CA 1.732 63.789 62.100 -0.072 0.000 1.145 1548 T CB -0.116 68.720 68.868 -0.054 0.000 0.866 1548 T HN 0.400 nan 8.240 nan 0.000 0.427 1549 E N 0.823 120.978 120.200 -0.075 0.000 2.273 1549 E HA -0.024 4.326 4.350 0.000 0.000 0.198 1549 E C 1.261 177.816 176.600 -0.076 0.000 1.002 1549 E CA 0.852 57.213 56.400 -0.066 0.000 0.828 1549 E CB -0.005 29.659 29.700 -0.061 0.000 0.747 1549 E HN 0.413 nan 8.360 nan 0.000 0.491 1550 R N 0.056 120.492 120.500 -0.108 0.000 2.602 1550 R HA 0.415 4.755 4.340 0.000 0.000 0.237 1550 R C -0.254 175.989 176.300 -0.095 0.000 1.219 1550 R CA -0.426 55.602 56.100 -0.120 0.000 1.121 1550 R CB 0.210 30.389 30.300 -0.201 0.000 1.408 1550 R HN -0.031 nan 8.270 nan 0.000 0.559 1551 E N 0.256 120.408 120.200 -0.079 0.000 2.155 1551 E HA 0.271 4.621 4.350 0.000 0.000 0.264 1551 E C -0.730 175.853 176.600 -0.029 0.000 0.886 1551 E CA -0.291 56.081 56.400 -0.047 0.000 0.752 1551 E CB 1.664 31.353 29.700 -0.017 0.000 1.133 1551 E HN 0.651 nan 8.360 nan 0.000 0.414 1552 S N 1.811 117.478 115.700 -0.055 0.000 2.998 1552 S HA 0.357 4.827 4.470 0.000 0.000 0.323 1552 S C -0.296 174.247 174.600 -0.096 0.000 1.141 1552 S CA -0.586 57.614 58.200 -0.000 0.000 0.873 1552 S CB 0.300 63.490 63.200 -0.016 0.000 1.315 1552 S HN 0.452 nan 8.310 nan 0.000 0.637 1553 Y N 0.254 120.695 120.300 0.235 0.000 2.507 1553 Y HA 0.454 5.004 4.550 0.000 0.000 0.254 1553 Y C 0.588 176.570 175.900 0.136 0.000 1.171 1553 Y CA -0.567 57.638 58.100 0.174 0.000 1.238 1553 Y CB 0.136 38.718 38.460 0.204 0.000 1.148 1553 Y HN 0.317 nan 8.280 nan 0.000 0.525 1554 V N 1.729 121.773 119.914 0.217 0.000 2.872 1554 V HA -0.075 4.045 4.120 0.000 0.000 0.307 1554 V C 1.018 177.176 176.094 0.107 0.000 1.072 1554 V CA 0.400 62.792 62.300 0.153 0.000 1.148 1554 V CB 1.009 32.880 31.823 0.080 0.000 0.954 1554 V HN 0.251 nan 8.190 nan 0.000 0.490 1555 K N 1.961 122.411 120.400 0.085 0.000 2.380 1555 K HA 0.361 4.681 4.320 0.000 0.000 0.198 1555 K C 0.678 177.298 176.600 0.032 0.000 1.070 1555 K CA 0.393 56.709 56.287 0.049 0.000 1.040 1555 K CB 0.556 33.072 32.500 0.027 0.000 0.903 1555 K HN 0.715 nan 8.250 nan 0.000 0.549 1556 A N 0.000 122.844 122.820 0.040 0.000 2.254 1556 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1556 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1556 A CB 0.000 19.029 19.000 0.047 0.000 0.831 1556 A HN 0.000 nan 8.150 nan 0.000 0.486