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 3al2_1_A DATA FIRST_RESID 1266 DATA SEQUENCE KQYIFQLSSL NPQERIDYCH LIEKLGGLVI EKQCFDPTCT HIVVGHPLRN DATA SEQUENCE EKYLASVAAG KWVLHRSYLE ACRTAGHFVQ EEDYEWGSSS ILDVLTGINV DATA SEQUENCE QQRRLALAAX RWRKKIQQRQ ESGIVEGAFS GWKVILHVDQ SREAGFKRLL DATA SEQUENCE QSGGAKVLPG HSVPLFKEAT HLFSDLXXXX XXXXGVNIAE AAAQNVYCLR DATA SEQUENCE TEYIADYLXQ ESPPHVENYC LPEAISFI 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 1266 K HA 0.000 nan 4.320 nan 0.000 0.191 1266 K C 0.000 176.509 176.600 -0.152 0.000 0.988 1266 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1266 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 1267 Q N 2.850 122.490 119.800 -0.267 0.000 2.458 1267 Q HA 0.456 4.798 4.340 0.004 0.000 0.282 1267 Q C -1.041 174.675 176.000 -0.475 0.000 1.106 1267 Q CA -1.073 54.592 55.803 -0.231 0.000 0.814 1267 Q CB 2.379 31.054 28.738 -0.104 0.000 1.425 1267 Q HN 0.575 nan 8.270 nan 0.000 0.437 1268 Y N 0.827 121.058 120.300 -0.115 0.000 2.662 1268 Y HA 0.426 4.978 4.550 0.003 0.000 0.358 1268 Y C -0.656 175.102 175.900 -0.236 0.000 1.041 1268 Y CA -0.254 57.618 58.100 -0.379 0.000 1.184 1268 Y CB 0.664 38.711 38.460 -0.689 0.000 1.114 1268 Y HN 0.380 nan 8.280 nan 0.000 0.650 1269 I N 2.808 123.301 120.570 -0.130 0.000 2.354 1269 I HA 0.345 4.517 4.170 0.004 0.000 0.286 1269 I C -0.753 175.303 176.117 -0.101 0.000 1.007 1269 I CA -0.407 60.879 61.300 -0.023 0.000 1.167 1269 I CB 0.757 38.738 38.000 -0.031 0.000 1.320 1269 I HN 0.214 nan 8.210 nan 0.000 0.458 1270 F N 4.321 124.283 119.950 0.020 0.000 2.458 1270 F HA 0.532 5.061 4.527 0.003 0.000 0.330 1270 F C 0.464 176.282 175.800 0.029 0.000 1.082 1270 F CA -0.436 57.591 58.000 0.044 0.000 0.995 1270 F CB 1.376 40.395 39.000 0.033 0.000 1.170 1270 F HN 0.367 nan 8.300 nan 0.000 0.478 1271 Q N 2.361 122.290 119.800 0.215 0.000 2.399 1271 Q HA 0.679 5.022 4.340 0.004 0.000 0.276 1271 Q C -1.376 174.742 176.000 0.197 0.000 1.098 1271 Q CA -1.033 54.863 55.803 0.155 0.000 0.827 1271 Q CB 3.189 31.971 28.738 0.075 0.000 1.386 1271 Q HN 0.532 nan 8.270 nan 0.000 0.443 1272 L N 0.630 121.945 121.223 0.154 0.000 2.346 1272 L HA 0.660 5.002 4.340 0.004 0.000 0.274 1272 L C -0.463 176.482 176.870 0.125 0.000 1.007 1272 L CA -0.633 54.299 54.840 0.153 0.000 0.818 1272 L CB 2.090 44.237 42.059 0.147 0.000 1.284 1272 L HN 0.505 nan 8.230 nan 0.000 0.424 1273 S N 0.267 116.044 115.700 0.128 0.000 2.549 1273 S HA 0.473 4.945 4.470 0.004 0.000 0.280 1273 S C -0.096 174.554 174.600 0.083 0.000 1.109 1273 S CA -0.008 58.248 58.200 0.093 0.000 0.905 1273 S CB 1.553 64.805 63.200 0.085 0.000 1.081 1273 S HN 0.830 nan 8.310 nan 0.000 0.477 1274 S N 1.817 117.544 115.700 0.044 0.000 3.477 1274 S HA -0.166 4.306 4.470 0.004 0.000 0.371 1274 S C -0.212 174.478 174.600 0.150 0.000 0.965 1274 S CA 0.951 59.185 58.200 0.057 0.000 1.239 1274 S CB -2.522 60.593 63.200 -0.142 0.000 0.918 1274 S HN 0.744 nan 8.310 nan 0.000 0.498 1275 L N 0.738 122.043 121.223 0.136 0.000 2.333 1275 L HA 0.644 4.986 4.340 0.004 0.000 0.263 1275 L C 0.438 177.370 176.870 0.103 0.000 1.014 1275 L CA -1.131 53.797 54.840 0.146 0.000 0.820 1275 L CB 1.354 43.524 42.059 0.186 0.000 1.352 1275 L HN 0.459 nan 8.230 nan 0.000 0.421 1276 N N 0.651 119.399 118.700 0.080 0.000 2.445 1276 N HA 0.303 5.045 4.740 0.004 0.000 0.264 1276 N C -2.375 173.153 175.510 0.030 0.000 1.227 1276 N CA -1.574 51.505 53.050 0.049 0.000 0.963 1276 N CB 0.253 38.761 38.487 0.035 0.000 1.188 1276 N HN 0.159 nan 8.380 nan 0.000 0.491 1277 P HA -0.170 nan 4.420 nan 0.000 0.215 1277 P C 1.275 178.569 177.300 -0.010 0.000 1.153 1277 P CA 1.516 64.622 63.100 0.009 0.000 0.853 1277 P CB 0.180 31.884 31.700 0.008 0.000 0.788 1278 Q N 0.244 120.032 119.800 -0.021 0.000 2.079 1278 Q HA -0.178 4.164 4.340 0.004 0.000 0.200 1278 Q C 1.990 177.932 176.000 -0.097 0.000 0.974 1278 Q CA 1.709 57.485 55.803 -0.044 0.000 0.840 1278 Q CB -0.696 28.016 28.738 -0.042 0.000 0.898 1278 Q HN 0.265 nan 8.270 nan 0.000 0.430 1279 E N -0.371 119.761 120.200 -0.112 0.000 2.058 1279 E HA -0.211 4.141 4.350 0.004 0.000 0.194 1279 E C 2.141 178.635 176.600 -0.177 0.000 0.997 1279 E CA 1.254 57.511 56.400 -0.238 0.000 0.801 1279 E CB -0.107 29.527 29.700 -0.109 0.000 0.746 1279 E HN 0.281 nan 8.360 nan 0.000 0.450 1280 R N 0.357 120.854 120.500 -0.005 0.000 2.091 1280 R HA -0.137 4.205 4.340 0.004 0.000 0.238 1280 R C 2.431 178.733 176.300 0.003 0.000 1.136 1280 R CA 1.255 57.389 56.100 0.057 0.000 0.959 1280 R CB -0.381 29.949 30.300 0.051 0.000 0.856 1280 R HN 0.210 nan 8.270 nan 0.000 0.437 1281 I N 0.947 121.493 120.570 -0.040 0.000 2.179 1281 I HA -0.288 3.884 4.170 0.004 0.000 0.242 1281 I C 1.632 177.724 176.117 -0.042 0.000 1.088 1281 I CA 1.362 62.620 61.300 -0.070 0.000 1.357 1281 I CB -0.314 37.673 38.000 -0.022 0.000 1.051 1281 I HN 0.111 nan 8.210 nan 0.000 0.409 1282 D N 0.012 120.381 120.400 -0.052 0.000 2.117 1282 D HA -0.192 4.450 4.640 0.004 0.000 0.197 1282 D C 2.109 178.403 176.300 -0.010 0.000 0.987 1282 D CA 1.513 55.482 54.000 -0.053 0.000 0.829 1282 D CB -0.333 40.343 40.800 -0.207 0.000 0.961 1282 D HN 0.293 nan 8.370 nan 0.000 0.460 1283 Y N 0.483 120.768 120.300 -0.025 0.000 2.242 1283 Y HA -0.110 4.442 4.550 0.003 0.000 0.291 1283 Y C 2.642 178.488 175.900 -0.090 0.000 1.137 1283 Y CA -0.317 57.744 58.100 -0.065 0.000 1.181 1283 Y CB -1.139 37.285 38.460 -0.061 0.000 0.989 1283 Y HN 0.112 nan 8.280 nan 0.000 0.527 1284 C N -0.006 119.330 119.300 0.060 0.000 2.413 1284 C HA -0.251 4.211 4.460 0.004 0.000 0.277 1284 C C 2.693 177.663 174.990 -0.034 0.000 1.228 1284 C CA 1.608 60.606 59.018 -0.034 0.000 1.731 1284 C CB -1.193 26.481 27.740 -0.110 0.000 2.042 1284 C HN 0.647 nan 8.230 nan 0.000 0.468 1285 H N -0.548 118.527 119.070 0.007 0.000 2.319 1285 H HA -0.178 4.380 4.556 0.003 0.000 0.297 1285 H C 2.010 177.324 175.328 -0.023 0.000 1.097 1285 H CA 2.040 58.082 56.048 -0.010 0.000 1.285 1285 H CB -0.235 29.513 29.762 -0.023 0.000 1.368 1285 H HN 0.460 nan 8.280 nan 0.000 0.495 1286 L N 0.614 121.898 121.223 0.102 0.000 2.017 1286 L HA -0.139 4.203 4.340 0.004 0.000 0.208 1286 L C 2.025 178.866 176.870 -0.049 0.000 1.073 1286 L CA 1.498 56.341 54.840 0.005 0.000 0.745 1286 L CB -0.470 41.597 42.059 0.012 0.000 0.894 1286 L HN 0.283 nan 8.230 nan 0.000 0.432 1287 I N -0.474 120.075 120.570 -0.035 0.000 2.226 1287 I HA -0.286 3.886 4.170 0.004 0.000 0.245 1287 I C 2.392 178.574 176.117 0.107 0.000 1.100 1287 I CA 1.505 62.803 61.300 -0.003 0.000 1.374 1287 I CB -0.336 37.564 38.000 -0.167 0.000 1.057 1287 I HN 0.364 nan 8.210 nan 0.000 0.413 1288 E N 0.594 120.836 120.200 0.069 0.000 2.072 1288 E HA -0.263 4.089 4.350 0.004 0.000 0.191 1288 E C 2.139 178.773 176.600 0.056 0.000 0.985 1288 E CA 0.953 57.403 56.400 0.084 0.000 0.801 1288 E CB -0.087 29.657 29.700 0.073 0.000 0.750 1288 E HN 0.340 nan 8.360 nan 0.000 0.452 1289 K N 1.000 121.411 120.400 0.018 0.000 2.152 1289 K HA -0.130 4.192 4.320 0.004 0.000 0.206 1289 K C 1.801 178.355 176.600 -0.076 0.000 1.048 1289 K CA 0.931 57.203 56.287 -0.025 0.000 0.933 1289 K CB 0.033 32.505 32.500 -0.047 0.000 0.721 1289 K HN 0.133 nan 8.250 nan 0.000 0.447 1290 L N -0.556 120.579 121.223 -0.147 0.000 2.554 1290 L HA 0.103 4.446 4.340 0.004 0.000 0.226 1290 L C 1.081 177.885 176.870 -0.111 0.000 1.137 1290 L CA 0.569 55.213 54.840 -0.327 0.000 0.863 1290 L CB 0.215 41.734 42.059 -0.900 0.000 0.985 1290 L HN 0.593 nan 8.230 nan 0.000 0.451 1291 G N -0.264 108.590 108.800 0.089 0.000 2.144 1291 G HA2 -0.188 3.774 3.960 0.004 0.000 0.218 1291 G HA3 -0.188 3.774 3.960 0.004 0.000 0.218 1291 G C 0.432 175.541 174.900 0.349 0.000 0.988 1291 G CA -0.233 44.985 45.100 0.196 0.000 0.659 1291 G HN 0.490 nan 8.290 nan 0.000 0.522 1292 G N -0.900 108.186 108.800 0.476 0.000 2.522 1292 G HA2 0.731 4.693 3.960 0.004 0.000 0.304 1292 G HA3 0.731 4.693 3.960 0.004 0.000 0.304 1292 G C -0.116 174.940 174.900 0.260 0.000 1.210 1292 G CA -0.894 44.445 45.100 0.398 0.000 0.960 1292 G HN 0.611 nan 8.290 nan 0.000 0.497 1293 L N -0.622 120.744 121.223 0.238 0.000 2.333 1293 L HA 0.595 4.937 4.340 0.004 0.000 0.269 1293 L C -0.644 176.346 176.870 0.201 0.000 1.010 1293 L CA -1.089 53.852 54.840 0.168 0.000 0.818 1293 L CB 2.407 44.535 42.059 0.114 0.000 1.306 1293 L HN 0.154 nan 8.230 nan 0.000 0.430 1294 V N 3.042 123.035 119.914 0.131 0.000 2.487 1294 V HA 0.408 4.530 4.120 0.004 0.000 0.298 1294 V C -0.059 176.080 176.094 0.075 0.000 1.028 1294 V CA -0.388 61.989 62.300 0.128 0.000 0.860 1294 V CB 2.044 33.917 31.823 0.083 0.000 0.991 1294 V HN 0.477 nan 8.190 nan 0.000 0.427 1295 I N 4.433 125.042 120.570 0.066 0.000 2.312 1295 I HA 0.284 4.457 4.170 0.004 0.000 0.291 1295 I C 1.188 177.319 176.117 0.025 0.000 1.031 1295 I CA -0.149 61.164 61.300 0.022 0.000 1.293 1295 I CB 1.204 39.192 38.000 -0.019 0.000 1.403 1295 I HN 0.673 nan 8.210 nan 0.000 0.484 1296 E N 5.005 125.215 120.200 0.016 0.000 2.250 1296 E HA 0.024 4.377 4.350 0.004 0.000 0.192 1296 E C 0.247 176.856 176.600 0.015 0.000 0.986 1296 E CA 0.307 56.718 56.400 0.018 0.000 0.849 1296 E CB 0.199 29.904 29.700 0.009 0.000 0.797 1296 E HN 0.542 nan 8.360 nan 0.000 0.482 1297 K N 1.905 122.308 120.400 0.005 0.000 2.485 1297 K HA -0.037 4.285 4.320 0.004 0.000 0.277 1297 K C 1.205 177.812 176.600 0.012 0.000 0.990 1297 K CA -0.015 56.274 56.287 0.004 0.000 0.994 1297 K CB 0.754 33.250 32.500 -0.006 0.000 0.906 1297 K HN -0.043 nan 8.250 nan 0.000 0.488 1298 Q N 1.626 121.437 119.800 0.018 0.000 2.084 1298 Q HA -0.124 4.218 4.340 0.004 0.000 0.202 1298 Q C 0.138 176.162 176.000 0.039 0.000 0.978 1298 Q CA 1.212 57.033 55.803 0.029 0.000 0.844 1298 Q CB -0.081 28.672 28.738 0.026 0.000 0.898 1298 Q HN 0.700 nan 8.270 nan 0.000 0.426 1299 C N 1.776 121.095 119.300 0.033 0.000 2.657 1299 C HA 0.027 4.489 4.460 0.004 0.000 0.420 1299 C C 0.875 175.907 174.990 0.069 0.000 1.323 1299 C CA -1.087 57.964 59.018 0.055 0.000 1.894 1299 C CB -1.398 26.364 27.740 0.038 0.000 2.681 1299 C HN 0.398 nan 8.230 nan 0.000 0.613 1300 F N 3.528 123.465 119.950 -0.022 0.000 2.623 1300 F HA 0.102 4.631 4.527 0.003 0.000 0.383 1300 F C 0.520 176.301 175.800 -0.032 0.000 1.077 1300 F CA 0.740 58.720 58.000 -0.033 0.000 1.268 1300 F CB 0.217 39.186 39.000 -0.052 0.000 1.053 1300 F HN 0.588 nan 8.300 nan 0.000 0.571 1301 D N 8.784 128.642 120.400 -0.902 0.000 2.481 1301 D HA 0.255 4.897 4.640 0.004 0.000 0.246 1301 D C -1.869 173.801 176.300 -1.050 0.000 1.109 1301 D CA -2.121 51.469 54.000 -0.683 0.000 0.845 1301 D CB 2.091 42.684 40.800 -0.345 0.000 1.160 1301 D HN 0.268 nan 8.370 nan 0.000 0.534 1302 P HA -0.148 nan 4.420 nan 0.000 0.222 1302 P C 1.165 178.311 177.300 -0.256 0.000 1.142 1302 P CA 1.059 63.933 63.100 -0.377 0.000 0.788 1302 P CB -0.064 31.596 31.700 -0.066 0.000 0.767 1303 T N -2.851 111.555 114.554 -0.247 0.000 3.085 1303 T HA -0.049 4.303 4.350 0.004 0.000 0.263 1303 T C 1.246 175.849 174.700 -0.163 0.000 1.127 1303 T CA 0.156 62.159 62.100 -0.160 0.000 1.103 1303 T CB -1.649 67.151 68.868 -0.114 0.000 0.921 1303 T HN 0.266 nan 8.240 nan 0.000 0.510 1304 C N 2.688 121.850 119.300 -0.231 0.000 2.700 1304 C HA 0.663 5.126 4.460 0.004 0.000 0.397 1304 C C 2.032 176.936 174.990 -0.144 0.000 1.301 1304 C CA 0.191 59.106 59.018 -0.172 0.000 2.219 1304 C CB 0.538 28.168 27.740 -0.183 0.000 2.699 1304 C HN 0.583 nan 8.230 nan 0.000 0.669 1305 T N -2.274 112.203 114.554 -0.128 0.000 2.964 1305 T HA 0.275 4.627 4.350 0.004 0.000 0.249 1305 T C 0.086 174.621 174.700 -0.275 0.000 1.000 1305 T CA 0.331 62.335 62.100 -0.161 0.000 0.992 1305 T CB -0.307 68.498 68.868 -0.105 0.000 1.087 1305 T HN 0.882 nan 8.240 nan 0.000 0.489 1306 H N 0.459 119.341 119.070 -0.313 0.000 2.667 1306 H HA 0.676 5.234 4.556 0.003 0.000 0.353 1306 H C -0.973 174.266 175.328 -0.148 0.000 1.072 1306 H CA -1.001 54.852 56.048 -0.324 0.000 1.214 1306 H CB 1.523 30.686 29.762 -0.999 0.000 1.600 1306 H HN 0.184 nan 8.280 nan 0.000 0.527 1307 I N 3.107 123.750 120.570 0.121 0.000 2.436 1307 I HA 0.281 4.453 4.170 0.004 0.000 0.289 1307 I C -0.437 175.826 176.117 0.243 0.000 1.010 1307 I CA -0.968 60.439 61.300 0.178 0.000 1.098 1307 I CB 1.959 40.029 38.000 0.117 0.000 1.266 1307 I HN 0.271 nan 8.210 nan 0.000 0.434 1308 V N 6.918 127.000 119.914 0.281 0.000 2.407 1308 V HA 0.365 4.487 4.120 0.004 0.000 0.278 1308 V C 0.105 176.345 176.094 0.243 0.000 1.037 1308 V CA -0.538 61.913 62.300 0.252 0.000 0.900 1308 V CB 2.076 33.995 31.823 0.160 0.000 0.983 1308 V HN 0.452 nan 8.190 nan 0.000 0.459 1309 V N 4.350 124.474 119.914 0.350 0.000 2.448 1309 V HA 0.463 4.585 4.120 0.004 0.000 0.295 1309 V C 1.178 177.513 176.094 0.402 0.000 1.025 1309 V CA 0.221 62.711 62.300 0.317 0.000 0.859 1309 V CB 1.400 33.375 31.823 0.253 0.000 0.988 1309 V HN 0.898 nan 8.190 nan 0.000 0.431 1310 G N 3.265 112.216 108.800 0.253 0.000 2.404 1310 G HA2 -0.069 3.893 3.960 0.004 0.000 0.215 1310 G HA3 -0.069 3.893 3.960 0.004 0.000 0.215 1310 G C 0.418 175.558 174.900 0.399 0.000 1.174 1310 G CA 1.184 46.465 45.100 0.302 0.000 0.780 1310 G HN 1.015 nan 8.290 nan 0.000 0.537 1311 H N -2.109 117.003 119.070 0.069 0.000 3.083 1311 H HA 0.571 5.131 4.556 0.008 0.000 0.339 1311 H C -3.237 171.915 175.328 -0.293 0.000 1.020 1311 H CA -2.249 53.727 56.048 -0.120 0.000 1.360 1311 H CB 1.309 31.054 29.762 -0.028 0.000 1.811 1311 H HN -0.119 nan 8.280 nan 0.000 0.493 1312 P HA 0.043 nan 4.420 nan 0.000 0.263 1312 P C -0.642 176.303 177.300 -0.592 0.000 1.195 1312 P CA 0.210 62.880 63.100 -0.717 0.000 0.762 1312 P CB 0.568 31.752 31.700 -0.861 0.000 0.799 1313 L N 2.837 123.690 121.223 -0.617 0.000 2.401 1313 L HA 0.475 4.817 4.340 0.004 0.000 0.266 1313 L C 0.681 177.301 176.870 -0.416 0.000 0.991 1313 L CA -1.033 53.565 54.840 -0.403 0.000 0.818 1313 L CB 2.453 44.347 42.059 -0.276 0.000 1.321 1313 L HN 0.241 nan 8.230 nan 0.000 0.413 1314 R N 3.260 123.592 120.500 -0.279 0.000 2.309 1314 R HA 0.159 4.501 4.340 0.004 0.000 0.331 1314 R C -1.079 175.157 176.300 -0.107 0.000 1.116 1314 R CA 0.021 56.010 56.100 -0.185 0.000 0.970 1314 R CB -0.248 29.976 30.300 -0.126 0.000 1.024 1314 R HN 0.806 nan 8.270 nan 0.000 0.472 1315 N N 0.467 119.129 118.700 -0.065 0.000 2.972 1315 N HA -0.015 4.728 4.740 0.004 0.000 0.262 1315 N C 0.172 175.663 175.510 -0.032 0.000 1.478 1315 N CA -0.887 52.135 53.050 -0.046 0.000 0.841 1315 N CB 0.567 39.029 38.487 -0.042 0.000 1.512 1315 N HN 0.290 nan 8.380 nan 0.000 0.548 1316 E N -0.031 120.136 120.200 -0.055 0.000 2.085 1316 E HA -0.261 4.091 4.350 0.004 0.000 0.194 1316 E C 1.205 177.762 176.600 -0.072 0.000 0.994 1316 E CA 1.339 57.693 56.400 -0.077 0.000 0.801 1316 E CB 0.074 29.727 29.700 -0.078 0.000 0.743 1316 E HN 0.593 nan 8.360 nan 0.000 0.453 1317 K N -0.594 119.797 120.400 -0.015 0.000 2.057 1317 K HA -0.193 4.129 4.320 0.004 0.000 0.206 1317 K C 2.110 178.676 176.600 -0.056 0.000 1.050 1317 K CA 1.250 57.545 56.287 0.013 0.000 0.935 1317 K CB -0.260 32.292 32.500 0.086 0.000 0.715 1317 K HN 0.189 nan 8.250 nan 0.000 0.439 1318 Y N 1.386 121.612 120.300 -0.123 0.000 2.163 1318 Y HA -0.150 4.404 4.550 0.005 0.000 0.288 1318 Y C 1.858 177.635 175.900 -0.204 0.000 1.136 1318 Y CA 1.442 59.456 58.100 -0.143 0.000 1.147 1318 Y CB -0.003 38.377 38.460 -0.134 0.000 0.987 1318 Y HN -0.016 nan 8.280 nan 0.000 0.509 1319 L N -0.570 120.656 121.223 0.005 0.000 2.046 1319 L HA -0.256 4.086 4.340 0.004 0.000 0.208 1319 L C 2.755 179.431 176.870 -0.323 0.000 1.077 1319 L CA 1.179 55.956 54.840 -0.105 0.000 0.747 1319 L CB -1.008 41.009 42.059 -0.070 0.000 0.896 1319 L HN 0.306 nan 8.230 nan 0.000 0.432 1320 A N -0.463 122.090 122.820 -0.446 0.000 1.933 1320 A HA -0.198 4.125 4.320 0.004 0.000 0.218 1320 A C 2.505 179.409 177.584 -1.133 0.000 1.175 1320 A CA 2.086 53.646 52.037 -0.796 0.000 0.628 1320 A CB -0.600 17.812 19.000 -0.980 0.000 0.814 1320 A HN 0.403 nan 8.150 nan 0.000 0.444 1321 S N -0.408 114.709 115.700 -0.972 0.000 2.382 1321 S HA -0.132 4.340 4.470 0.004 0.000 0.228 1321 S C 1.853 176.169 174.600 -0.474 0.000 1.027 1321 S CA 1.477 59.304 58.200 -0.621 0.000 0.991 1321 S CB -0.450 62.519 63.200 -0.385 0.000 0.823 1321 S HN 0.362 nan 8.310 nan 0.000 0.469 1322 V N 1.939 121.564 119.914 -0.481 0.000 2.379 1322 V HA -0.126 3.996 4.120 0.004 0.000 0.245 1322 V C 2.670 178.454 176.094 -0.516 0.000 1.044 1322 V CA 1.525 63.602 62.300 -0.372 0.000 1.036 1322 V CB -1.229 30.445 31.823 -0.248 0.000 0.664 1322 V HN 0.533 nan 8.190 nan 0.000 0.453 1323 A N 0.060 122.492 122.820 -0.648 0.000 1.978 1323 A HA -0.111 4.211 4.320 0.004 0.000 0.220 1323 A C 2.235 179.395 177.584 -0.706 0.000 1.170 1323 A CA 2.090 53.591 52.037 -0.894 0.000 0.636 1323 A CB -0.564 17.949 19.000 -0.811 0.000 0.810 1323 A HN 0.601 nan 8.150 nan 0.000 0.448 1324 A N -1.928 120.600 122.820 -0.488 0.000 2.218 1324 A HA 0.425 4.747 4.320 0.004 0.000 0.209 1324 A C 1.728 179.160 177.584 -0.254 0.000 1.168 1324 A CA 1.127 52.988 52.037 -0.295 0.000 0.804 1324 A CB -0.854 18.096 19.000 -0.084 0.000 0.834 1324 A HN 1.917 nan 8.150 nan 0.000 0.482 1325 G N 0.191 108.821 108.800 -0.283 0.000 2.221 1325 G HA2 -0.241 3.721 3.960 0.004 0.000 0.265 1325 G HA3 -0.241 3.721 3.960 0.004 0.000 0.265 1325 G C -0.006 174.713 174.900 -0.301 0.000 1.041 1325 G CA 0.367 45.327 45.100 -0.234 0.000 0.807 1325 G HN 0.397 nan 8.290 nan 0.000 0.502 1326 K N -0.793 119.454 120.400 -0.254 0.000 2.219 1326 K HA 0.230 4.552 4.320 0.004 0.000 0.258 1326 K C 0.602 177.031 176.600 -0.284 0.000 1.008 1326 K CA -0.837 55.295 56.287 -0.258 0.000 0.928 1326 K CB 0.466 32.907 32.500 -0.098 0.000 0.983 1326 K HN 0.326 nan 8.250 nan 0.000 0.484 1327 W N 1.051 122.187 121.300 -0.274 0.000 2.397 1327 W HA 0.089 4.751 4.660 0.003 0.000 0.327 1327 W C 0.095 176.535 176.519 -0.132 0.000 1.421 1327 W CA -0.528 56.675 57.345 -0.236 0.000 1.288 1327 W CB 0.299 29.507 29.460 -0.421 0.000 1.312 1327 W HN -0.014 nan 8.180 nan 0.000 0.559 1328 V N 6.800 126.838 119.914 0.207 0.000 2.313 1328 V HA 0.368 4.490 4.120 0.004 0.000 0.278 1328 V C 0.004 176.334 176.094 0.393 0.000 1.017 1328 V CA -0.805 61.617 62.300 0.202 0.000 0.823 1328 V CB 0.334 32.189 31.823 0.053 0.000 1.010 1328 V HN 0.354 nan 8.190 nan 0.000 0.443 1329 L N 3.900 125.354 121.223 0.385 0.000 2.342 1329 L HA 0.592 4.934 4.340 0.004 0.000 0.271 1329 L C 0.169 177.214 176.870 0.291 0.000 1.008 1329 L CA -0.809 54.210 54.840 0.299 0.000 0.818 1329 L CB 1.803 43.934 42.059 0.121 0.000 1.296 1329 L HN 0.569 nan 8.230 nan 0.000 0.427 1330 H N 2.824 121.789 119.070 -0.175 0.000 2.707 1330 H HA 0.098 4.655 4.556 0.002 0.000 0.359 1330 H C 0.709 176.033 175.328 -0.006 0.000 1.113 1330 H CA -0.061 55.773 56.048 -0.356 0.000 1.422 1330 H CB 1.298 30.647 29.762 -0.689 0.000 1.443 1330 H HN 0.660 nan 8.280 nan 0.000 0.591 1331 R N 1.518 121.790 120.500 -0.380 0.000 2.237 1331 R HA -0.101 4.241 4.340 0.004 0.000 0.219 1331 R C 1.584 177.876 176.300 -0.014 0.000 1.080 1331 R CA 1.194 57.190 56.100 -0.172 0.000 0.995 1331 R CB -0.296 29.932 30.300 -0.120 0.000 0.875 1331 R HN 0.508 nan 8.270 nan 0.000 0.462 1332 S N 0.301 116.175 115.700 0.289 0.000 2.442 1332 S HA -0.243 4.229 4.470 0.004 0.000 0.236 1332 S C 1.758 176.353 174.600 -0.008 0.000 1.007 1332 S CA 0.733 59.088 58.200 0.259 0.000 0.965 1332 S CB -0.641 62.786 63.200 0.378 0.000 0.773 1332 S HN 0.576 nan 8.310 nan 0.000 0.504 1333 Y N 2.438 122.616 120.300 -0.203 0.000 2.128 1333 Y HA -0.070 4.482 4.550 0.003 0.000 0.284 1333 Y C 1.950 177.566 175.900 -0.473 0.000 1.154 1333 Y CA 1.607 59.310 58.100 -0.661 0.000 1.149 1333 Y CB -0.474 37.814 38.460 -0.286 0.000 0.976 1333 Y HN 0.241 nan 8.280 nan 0.000 0.505 1334 L N -0.167 120.842 121.223 -0.355 0.000 2.156 1334 L HA -0.149 4.193 4.340 0.004 0.000 0.208 1334 L C 2.404 179.082 176.870 -0.320 0.000 1.095 1334 L CA 1.093 55.673 54.840 -0.433 0.000 0.770 1334 L CB -0.539 41.172 42.059 -0.580 0.000 0.914 1334 L HN 0.208 nan 8.230 nan 0.000 0.439 1335 E N 0.558 120.642 120.200 -0.193 0.000 2.110 1335 E HA -0.200 4.152 4.350 0.004 0.000 0.193 1335 E C 2.320 178.796 176.600 -0.206 0.000 0.988 1335 E CA 1.377 57.715 56.400 -0.104 0.000 0.804 1335 E CB -0.202 29.495 29.700 -0.005 0.000 0.745 1335 E HN 0.475 nan 8.360 nan 0.000 0.458 1336 A N 1.060 123.682 122.820 -0.330 0.000 1.902 1336 A HA -0.184 4.138 4.320 0.004 0.000 0.217 1336 A C 2.643 179.947 177.584 -0.466 0.000 1.181 1336 A CA 1.423 53.234 52.037 -0.375 0.000 0.623 1336 A CB -0.932 17.756 19.000 -0.520 0.000 0.818 1336 A HN 0.340 nan 8.150 nan 0.000 0.443 1337 C N -1.178 117.749 119.300 -0.623 0.000 2.413 1337 C HA -0.090 4.372 4.460 0.004 0.000 0.276 1337 C C 2.784 177.495 174.990 -0.465 0.000 1.236 1337 C CA 1.182 59.827 59.018 -0.621 0.000 1.735 1337 C CB -1.305 26.041 27.740 -0.658 0.000 2.031 1337 C HN 0.715 nan 8.230 nan 0.000 0.474 1338 R N 0.668 120.964 120.500 -0.340 0.000 2.094 1338 R HA -0.181 4.161 4.340 0.004 0.000 0.239 1338 R C 2.094 178.267 176.300 -0.212 0.000 1.137 1338 R CA 2.364 58.322 56.100 -0.235 0.000 0.943 1338 R CB -0.715 29.500 30.300 -0.142 0.000 0.850 1338 R HN 0.506 nan 8.270 nan 0.000 0.433 1339 T N 0.477 114.912 114.554 -0.198 0.000 2.684 1339 T HA -0.137 4.215 4.350 0.004 0.000 0.267 1339 T C 1.769 176.359 174.700 -0.182 0.000 1.036 1339 T CA 1.557 63.563 62.100 -0.157 0.000 1.148 1339 T CB -0.312 68.479 68.868 -0.128 0.000 0.863 1339 T HN 0.500 nan 8.240 nan 0.000 0.436 1340 A N 0.337 122.989 122.820 -0.280 0.000 2.014 1340 A HA 0.392 4.714 4.320 0.004 0.000 0.218 1340 A C 2.097 179.515 177.584 -0.277 0.000 1.163 1340 A CA 1.382 53.218 52.037 -0.335 0.000 0.652 1340 A CB -0.965 17.642 19.000 -0.654 0.000 0.808 1340 A HN 0.896 nan 8.150 nan 0.000 0.449 1341 G N -0.767 107.852 108.800 -0.300 0.000 2.147 1341 G HA2 -0.241 3.721 3.960 0.004 0.000 0.244 1341 G HA3 -0.241 3.721 3.960 0.004 0.000 0.244 1341 G C 0.080 174.858 174.900 -0.203 0.000 1.005 1341 G CA 0.871 45.842 45.100 -0.214 0.000 0.713 1341 G HN 1.744 nan 8.290 nan 0.000 0.515 1342 H N -2.907 115.949 119.070 -0.357 0.000 2.967 1342 H HA 0.506 5.064 4.556 0.004 0.000 0.318 1342 H C -1.139 173.875 175.328 -0.525 0.000 1.375 1342 H CA -1.500 54.284 56.048 -0.440 0.000 1.132 1342 H CB 0.203 29.826 29.762 -0.231 0.000 1.848 1342 H HN 0.031 nan 8.280 nan 0.000 0.524 1343 F N 2.242 122.063 119.950 -0.215 0.000 2.502 1343 F HA 0.239 4.768 4.527 0.003 0.000 0.371 1343 F C 1.387 177.144 175.800 -0.071 0.000 1.083 1343 F CA -0.188 57.618 58.000 -0.323 0.000 1.174 1343 F CB 0.562 39.124 39.000 -0.730 0.000 1.096 1343 F HN 0.453 nan 8.300 nan 0.000 0.545 1344 V N 1.215 121.103 119.914 -0.042 0.000 3.295 1344 V HA 0.361 4.483 4.120 0.004 0.000 0.308 1344 V C 0.227 176.507 176.094 0.310 0.000 1.068 1344 V CA -1.269 61.077 62.300 0.077 0.000 1.062 1344 V CB 0.624 32.379 31.823 -0.113 0.000 1.162 1344 V HN 0.652 nan 8.190 nan 0.000 0.456 1345 Q N 0.309 120.271 119.800 0.268 0.000 2.330 1345 Q HA 0.081 4.423 4.340 0.004 0.000 0.279 1345 Q C 0.540 176.679 176.000 0.231 0.000 1.024 1345 Q CA 0.175 56.106 55.803 0.213 0.000 0.900 1345 Q CB 1.151 29.991 28.738 0.169 0.000 1.221 1345 Q HN 0.820 nan 8.270 nan 0.000 0.396 1346 E N 1.942 122.060 120.200 -0.136 0.000 2.158 1346 E HA -0.144 4.208 4.350 0.004 0.000 0.191 1346 E C 1.225 177.692 176.600 -0.221 0.000 0.982 1346 E CA 0.706 56.808 56.400 -0.497 0.000 0.823 1346 E CB 0.241 28.794 29.700 -1.912 0.000 0.766 1346 E HN 0.538 nan 8.360 nan 0.000 0.468 1347 E N 0.854 120.992 120.200 -0.104 0.000 2.097 1347 E HA -0.188 4.164 4.350 0.004 0.000 0.196 1347 E C 1.113 177.740 176.600 0.045 0.000 1.000 1347 E CA 1.387 57.851 56.400 0.107 0.000 0.804 1347 E CB -0.085 29.707 29.700 0.153 0.000 0.740 1347 E HN 0.196 nan 8.360 nan 0.000 0.454 1348 D N -1.152 119.209 120.400 -0.065 0.000 2.363 1348 D HA -0.069 4.573 4.640 0.004 0.000 0.226 1348 D C 0.438 176.423 176.300 -0.526 0.000 1.020 1348 D CA 0.639 54.457 54.000 -0.304 0.000 0.892 1348 D CB 0.118 40.656 40.800 -0.437 0.000 0.900 1348 D HN 0.361 nan 8.370 nan 0.000 0.531 1349 Y N 0.491 120.810 120.300 0.031 0.000 2.481 1349 Y HA 0.233 4.785 4.550 0.003 0.000 0.247 1349 Y C 0.729 176.635 175.900 0.010 0.000 1.151 1349 Y CA -0.462 57.656 58.100 0.030 0.000 1.238 1349 Y CB 0.316 38.875 38.460 0.166 0.000 1.179 1349 Y HN -0.209 nan 8.280 nan 0.000 0.524 1350 E N -0.037 120.254 120.200 0.152 0.000 2.414 1350 E HA -0.144 4.208 4.350 0.004 0.000 0.263 1350 E C -0.002 176.710 176.600 0.187 0.000 1.000 1350 E CA -0.070 56.463 56.400 0.221 0.000 0.914 1350 E CB 0.417 30.283 29.700 0.277 0.000 0.948 1350 E HN 0.445 nan 8.360 nan 0.000 0.444 1351 W N 2.430 123.853 121.300 0.203 0.000 2.325 1351 W HA -0.158 4.502 4.660 0.001 0.000 0.299 1351 W C 2.113 178.716 176.519 0.139 0.000 1.215 1351 W CA 1.411 58.873 57.345 0.197 0.000 1.244 1351 W CB 0.022 29.617 29.460 0.226 0.000 1.140 1351 W HN 0.678 nan 8.180 nan 0.000 0.523 1352 G N -0.891 108.128 108.800 0.366 0.000 2.985 1352 G HA2 -0.013 3.949 3.960 0.004 0.000 0.209 1352 G HA3 -0.013 3.949 3.960 0.004 0.000 0.209 1352 G C 0.479 175.463 174.900 0.140 0.000 1.165 1352 G CA 0.348 45.587 45.100 0.231 0.000 0.776 1352 G HN 0.132 nan 8.290 nan 0.000 0.541 1353 S N -0.211 115.559 115.700 0.116 0.000 2.585 1353 S HA 0.254 4.726 4.470 0.004 0.000 0.273 1353 S C 1.466 176.079 174.600 0.021 0.000 1.339 1353 S CA 0.266 58.498 58.200 0.054 0.000 1.028 1353 S CB 1.705 64.917 63.200 0.020 0.000 0.906 1353 S HN 0.018 nan 8.310 nan 0.000 0.528 1354 S N 2.292 117.995 115.700 0.005 0.000 2.387 1354 S HA -0.126 4.346 4.470 0.004 0.000 0.230 1354 S C 2.124 176.699 174.600 -0.041 0.000 1.035 1354 S CA 1.613 59.807 58.200 -0.010 0.000 1.014 1354 S CB -0.707 62.486 63.200 -0.012 0.000 0.836 1354 S HN 0.806 nan 8.310 nan 0.000 0.466 1355 S N 1.178 116.835 115.700 -0.072 0.000 2.399 1355 S HA -0.006 4.466 4.470 0.004 0.000 0.231 1355 S C 1.652 176.163 174.600 -0.149 0.000 1.022 1355 S CA 0.867 58.993 58.200 -0.124 0.000 0.983 1355 S CB -0.224 62.861 63.200 -0.192 0.000 0.803 1355 S HN 0.369 nan 8.310 nan 0.000 0.480 1356 I N 0.978 121.462 120.570 -0.144 0.000 2.429 1356 I HA 0.092 4.264 4.170 0.004 0.000 0.247 1356 I C 2.054 178.112 176.117 -0.098 0.000 1.099 1356 I CA 0.885 62.065 61.300 -0.201 0.000 1.422 1356 I CB -1.195 36.645 38.000 -0.266 0.000 1.112 1356 I HN 0.259 nan 8.210 nan 0.000 0.430 1357 L N 0.474 121.690 121.223 -0.012 0.000 2.217 1357 L HA -0.155 4.187 4.340 0.004 0.000 0.211 1357 L C 1.615 178.496 176.870 0.017 0.000 1.107 1357 L CA 0.959 55.825 54.840 0.043 0.000 0.783 1357 L CB -0.467 41.640 42.059 0.080 0.000 0.919 1357 L HN 0.195 nan 8.230 nan 0.000 0.442 1358 D N -0.810 119.585 120.400 -0.009 0.000 2.363 1358 D HA -0.047 4.595 4.640 0.004 0.000 0.220 1358 D C 1.927 178.215 176.300 -0.021 0.000 0.994 1358 D CA 0.659 54.652 54.000 -0.012 0.000 0.890 1358 D CB 0.576 41.364 40.800 -0.019 0.000 0.906 1358 D HN 0.166 nan 8.370 nan 0.000 0.530 1359 V N -0.025 119.867 119.914 -0.037 0.000 3.048 1359 V HA 0.079 4.201 4.120 0.004 0.000 0.241 1359 V C 1.433 177.514 176.094 -0.023 0.000 1.129 1359 V CA 0.256 62.530 62.300 -0.044 0.000 1.128 1359 V CB 0.553 32.324 31.823 -0.086 0.000 0.849 1359 V HN 0.091 nan 8.190 nan 0.000 0.475 1360 L N 2.247 123.463 121.223 -0.012 0.000 2.796 1360 L HA 0.111 4.453 4.340 0.004 0.000 0.235 1360 L C 1.854 178.761 176.870 0.061 0.000 1.344 1360 L CA 0.130 54.995 54.840 0.041 0.000 1.245 1360 L CB -0.215 41.896 42.059 0.087 0.000 1.556 1360 L HN 0.438 nan 8.230 nan 0.000 0.423 1361 T N -4.366 110.212 114.554 0.039 0.000 3.025 1361 T HA -0.098 4.254 4.350 0.004 0.000 0.270 1361 T C 1.698 176.425 174.700 0.046 0.000 1.126 1361 T CA 0.950 63.073 62.100 0.038 0.000 1.105 1361 T CB -0.014 68.868 68.868 0.023 0.000 0.884 1361 T HN 0.517 nan 8.240 nan 0.000 0.522 1362 G N 1.724 110.556 108.800 0.053 0.000 2.939 1362 G HA2 0.335 4.297 3.960 0.004 0.000 0.210 1362 G HA3 0.335 4.297 3.960 0.004 0.000 0.210 1362 G C 0.620 175.559 174.900 0.063 0.000 1.160 1362 G CA -0.352 44.779 45.100 0.051 0.000 0.770 1362 G HN 0.801 nan 8.290 nan 0.000 0.543 1363 I N 0.163 120.787 120.570 0.090 0.000 2.892 1363 I HA 0.241 4.413 4.170 0.004 0.000 0.287 1363 I C 0.335 176.491 176.117 0.065 0.000 1.205 1363 I CA -1.126 60.234 61.300 0.100 0.000 1.409 1363 I CB 0.406 38.505 38.000 0.165 0.000 1.367 1363 I HN 0.063 nan 8.210 nan 0.000 0.597 1364 N N 4.412 123.140 118.700 0.046 0.000 2.326 1364 N HA -0.045 4.697 4.740 0.004 0.000 0.239 1364 N C 0.533 176.056 175.510 0.020 0.000 1.301 1364 N CA -0.193 52.872 53.050 0.026 0.000 0.909 1364 N CB 1.095 39.590 38.487 0.013 0.000 1.156 1364 N HN 0.653 nan 8.380 nan 0.000 0.462 1365 V N -0.039 119.883 119.914 0.013 0.000 2.515 1365 V HA -0.214 3.909 4.120 0.004 0.000 0.250 1365 V C 2.416 178.509 176.094 -0.002 0.000 1.058 1365 V CA 2.339 64.646 62.300 0.012 0.000 1.064 1365 V CB -0.869 30.960 31.823 0.011 0.000 0.675 1365 V HN 0.843 nan 8.190 nan 0.000 0.461 1366 Q N 0.018 119.808 119.800 -0.016 0.000 2.046 1366 Q HA -0.224 4.118 4.340 0.004 0.000 0.200 1366 Q C 2.172 178.126 176.000 -0.076 0.000 0.975 1366 Q CA 2.215 57.992 55.803 -0.043 0.000 0.836 1366 Q CB -0.394 28.313 28.738 -0.050 0.000 0.896 1366 Q HN 0.743 nan 8.270 nan 0.000 0.428 1367 Q N -0.387 119.368 119.800 -0.075 0.000 2.119 1367 Q HA -0.131 4.211 4.340 0.004 0.000 0.201 1367 Q C 2.200 178.166 176.000 -0.057 0.000 0.972 1367 Q CA 1.161 56.888 55.803 -0.126 0.000 0.847 1367 Q CB -0.197 28.474 28.738 -0.111 0.000 0.903 1367 Q HN 0.341 nan 8.270 nan 0.000 0.433 1368 R N 1.096 121.604 120.500 0.014 0.000 2.073 1368 R HA -0.156 4.186 4.340 0.004 0.000 0.234 1368 R C 2.290 178.617 176.300 0.046 0.000 1.134 1368 R CA 1.435 57.572 56.100 0.062 0.000 0.952 1368 R CB -0.053 30.283 30.300 0.059 0.000 0.850 1368 R HN 0.075 nan 8.270 nan 0.000 0.433 1369 R N 0.358 120.867 120.500 0.015 0.000 2.083 1369 R HA -0.115 4.227 4.340 0.004 0.000 0.237 1369 R C 2.386 178.699 176.300 0.022 0.000 1.137 1369 R CA 1.570 57.679 56.100 0.015 0.000 0.951 1369 R CB -0.301 29.999 30.300 0.001 0.000 0.851 1369 R HN 0.239 nan 8.270 nan 0.000 0.434 1370 L N -0.005 121.196 121.223 -0.037 0.000 2.046 1370 L HA -0.161 4.181 4.340 0.004 0.000 0.208 1370 L C 2.681 179.631 176.870 0.133 0.000 1.077 1370 L CA 1.366 56.176 54.840 -0.049 0.000 0.747 1370 L CB -0.559 41.253 42.059 -0.411 0.000 0.896 1370 L HN 0.341 nan 8.230 nan 0.000 0.432 1371 A N 0.144 123.026 122.820 0.102 0.000 1.865 1371 A HA -0.190 4.132 4.320 0.004 0.000 0.217 1371 A C 2.250 179.961 177.584 0.212 0.000 1.191 1371 A CA 1.604 53.785 52.037 0.240 0.000 0.623 1371 A CB -0.798 18.390 19.000 0.313 0.000 0.826 1371 A HN 0.348 nan 8.150 nan 0.000 0.444 1372 L N -0.841 120.466 121.223 0.140 0.000 2.046 1372 L HA -0.191 4.151 4.340 0.004 0.000 0.208 1372 L C 3.113 180.027 176.870 0.073 0.000 1.077 1372 L CA 1.045 55.940 54.840 0.091 0.000 0.747 1372 L CB -0.535 41.556 42.059 0.053 0.000 0.896 1372 L HN 0.451 nan 8.230 nan 0.000 0.432 1373 A N 0.137 123.017 122.820 0.100 0.000 1.902 1373 A HA -0.011 4.312 4.320 0.004 0.000 0.217 1373 A C 1.665 179.348 177.584 0.165 0.000 1.181 1373 A CA 1.188 53.302 52.037 0.128 0.000 0.623 1373 A CB -0.692 18.408 19.000 0.167 0.000 0.818 1373 A HN 0.368 nan 8.150 nan 0.000 0.443 1377 W N 2.224 123.433 121.300 -0.152 0.000 2.436 1377 W HA 0.065 4.726 4.660 0.003 0.000 0.284 1377 W C 2.380 178.757 176.519 -0.236 0.000 1.225 1377 W CA 0.585 57.811 57.345 -0.199 0.000 1.271 1377 W CB 0.129 29.453 29.460 -0.226 0.000 1.114 1377 W HN 0.005 nan 8.180 nan 0.000 0.559 1378 R N 1.581 122.053 120.500 -0.046 0.000 2.083 1378 R HA -0.163 4.180 4.340 0.004 0.000 0.237 1378 R C 1.681 177.821 176.300 -0.267 0.000 1.137 1378 R CA 1.738 57.689 56.100 -0.249 0.000 0.951 1378 R CB -0.624 29.451 30.300 -0.375 0.000 0.851 1378 R HN 0.171 nan 8.270 nan 0.000 0.434 1379 K N 0.351 120.628 120.400 -0.205 0.000 2.025 1379 K HA -0.140 4.182 4.320 0.004 0.000 0.207 1379 K C 2.294 178.803 176.600 -0.153 0.000 1.049 1379 K CA 1.514 57.696 56.287 -0.175 0.000 0.933 1379 K CB -0.143 32.277 32.500 -0.134 0.000 0.714 1379 K HN 0.103 nan 8.250 nan 0.000 0.438 1380 K N 1.056 121.353 120.400 -0.173 0.000 2.032 1380 K HA -0.128 4.194 4.320 0.004 0.000 0.209 1380 K C 2.019 178.586 176.600 -0.055 0.000 1.048 1380 K CA 1.340 57.529 56.287 -0.164 0.000 0.927 1380 K CB -0.051 32.231 32.500 -0.364 0.000 0.712 1380 K HN 0.051 nan 8.250 nan 0.000 0.441 1381 I N 0.696 121.265 120.570 -0.001 0.000 2.252 1381 I HA -0.270 3.902 4.170 0.004 0.000 0.245 1381 I C 2.748 178.818 176.117 -0.079 0.000 1.102 1381 I CA 1.109 62.404 61.300 -0.008 0.000 1.385 1381 I CB -0.227 37.758 38.000 -0.025 0.000 1.064 1381 I HN 0.372 nan 8.210 nan 0.000 0.414 1382 Q N 0.835 120.554 119.800 -0.136 0.000 2.061 1382 Q HA -0.289 4.053 4.340 0.004 0.000 0.204 1382 Q C 2.242 178.192 176.000 -0.083 0.000 0.984 1382 Q CA 1.787 57.506 55.803 -0.140 0.000 0.846 1382 Q CB -0.045 28.573 28.738 -0.200 0.000 0.902 1382 Q HN 0.515 nan 8.270 nan 0.000 0.421 1383 Q N -0.256 119.499 119.800 -0.075 0.000 2.096 1383 Q HA -0.193 4.149 4.340 0.004 0.000 0.204 1383 Q C 2.166 178.146 176.000 -0.033 0.000 0.982 1383 Q CA 1.687 57.460 55.803 -0.050 0.000 0.850 1383 Q CB 0.007 28.711 28.738 -0.056 0.000 0.901 1383 Q HN 0.332 nan 8.270 nan 0.000 0.422 1384 R N 0.001 120.485 120.500 -0.027 0.000 2.090 1384 R HA -0.113 4.229 4.340 0.004 0.000 0.228 1384 R C 2.243 178.536 176.300 -0.013 0.000 1.110 1384 R CA 1.104 57.200 56.100 -0.007 0.000 0.973 1384 R CB -0.060 30.249 30.300 0.014 0.000 0.869 1384 R HN 0.279 nan 8.270 nan 0.000 0.440 1385 Q N 0.691 120.473 119.800 -0.030 0.000 2.124 1385 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 1385 Q C 1.497 177.482 176.000 -0.025 0.000 0.977 1385 Q CA 1.338 57.121 55.803 -0.033 0.000 0.850 1385 Q CB 0.155 28.859 28.738 -0.057 0.000 0.901 1385 Q HN 0.361 nan 8.270 nan 0.000 0.429 1386 E N -0.443 119.742 120.200 -0.025 0.000 2.455 1386 E HA -0.131 4.221 4.350 0.004 0.000 0.202 1386 E C 1.065 177.660 176.600 -0.007 0.000 1.045 1386 E CA 0.753 57.145 56.400 -0.015 0.000 0.872 1386 E CB 0.043 29.735 29.700 -0.014 0.000 0.792 1386 E HN 0.041 nan 8.360 nan 0.000 0.542 1387 S N -1.073 114.624 115.700 -0.006 0.000 2.663 1387 S HA 0.272 4.744 4.470 0.004 0.000 0.243 1387 S C 1.023 175.625 174.600 0.004 0.000 1.009 1387 S CA 0.401 58.602 58.200 0.001 0.000 0.988 1387 S CB 0.387 63.590 63.200 0.005 0.000 0.896 1387 S HN 0.358 nan 8.310 nan 0.000 0.502 1388 G N 1.448 110.248 108.800 -0.000 0.000 2.168 1388 G HA2 -0.250 3.712 3.960 0.004 0.000 0.257 1388 G HA3 -0.250 3.712 3.960 0.004 0.000 0.257 1388 G C -0.104 174.799 174.900 0.005 0.000 0.997 1388 G CA 0.536 45.637 45.100 0.002 0.000 0.708 1388 G HN 0.559 nan 8.290 nan 0.000 0.520 1389 I N 1.235 121.809 120.570 0.006 0.000 2.371 1389 I HA 0.411 4.583 4.170 0.004 0.000 0.290 1389 I C 1.270 177.385 176.117 -0.003 0.000 1.028 1389 I CA -0.540 60.767 61.300 0.012 0.000 1.345 1389 I CB 1.268 39.283 38.000 0.025 0.000 1.407 1389 I HN 0.250 nan 8.210 nan 0.000 0.501 1390 V N 3.761 123.673 119.914 -0.003 0.000 3.385 1390 V HA 0.491 4.613 4.120 0.004 0.000 0.301 1390 V C 0.540 176.613 176.094 -0.034 0.000 1.082 1390 V CA -0.751 61.539 62.300 -0.018 0.000 1.085 1390 V CB 0.497 32.314 31.823 -0.010 0.000 1.152 1390 V HN 0.860 nan 8.190 nan 0.000 0.465 1391 E N -0.047 120.121 120.200 -0.053 0.000 4.788 1391 E HA -0.199 4.153 4.350 0.004 0.000 0.194 1391 E C 0.260 176.787 176.600 -0.122 0.000 1.477 1391 E CA 1.266 57.617 56.400 -0.082 0.000 2.443 1391 E CB -1.569 28.092 29.700 -0.066 0.000 2.075 1391 E HN 1.309 nan 8.360 nan 0.000 0.466 1392 G N -1.204 107.476 108.800 -0.200 0.000 3.247 1392 G HA2 0.557 4.519 3.960 0.004 0.000 0.163 1392 G HA3 0.557 4.519 3.960 0.004 0.000 0.163 1392 G C 0.769 175.402 174.900 -0.446 0.000 1.206 1392 G CA 0.656 45.571 45.100 -0.310 0.000 0.918 1392 G HN 0.644 nan 8.290 nan 0.000 0.625 1393 A N -0.764 121.530 122.820 -0.876 0.000 1.978 1393 A HA 0.128 4.450 4.320 0.004 0.000 0.220 1393 A C 1.418 178.398 177.584 -1.006 0.000 1.170 1393 A CA 1.407 52.690 52.037 -1.256 0.000 0.636 1393 A CB -0.478 17.184 19.000 -2.229 0.000 0.810 1393 A HN 0.364 nan 8.150 nan 0.000 0.448 1394 F N 0.035 119.450 119.950 -0.891 0.000 2.684 1394 F HA 0.347 4.876 4.527 0.003 0.000 0.298 1394 F C 1.085 176.438 175.800 -0.746 0.000 1.120 1394 F CA -1.072 56.040 58.000 -1.480 0.000 1.332 1394 F CB -0.728 37.400 39.000 -1.453 0.000 0.986 1394 F HN 0.003 nan 8.300 nan 0.000 0.524 1395 S N 0.427 115.980 115.700 -0.245 0.000 2.537 1395 S HA 0.376 4.848 4.470 0.004 0.000 0.286 1395 S C 1.401 176.078 174.600 0.128 0.000 1.299 1395 S CA 0.987 59.164 58.200 -0.038 0.000 1.067 1395 S CB 0.179 63.368 63.200 -0.020 0.000 0.864 1395 S HN 0.927 nan 8.310 nan 0.000 0.494 1396 G N 4.152 113.051 108.800 0.166 0.000 2.205 1396 G HA2 -0.244 3.718 3.960 0.004 0.000 0.261 1396 G HA3 -0.244 3.718 3.960 0.004 0.000 0.261 1396 G C -0.073 175.059 174.900 0.386 0.000 0.980 1396 G CA 0.181 45.427 45.100 0.243 0.000 0.632 1396 G HN 0.636 nan 8.290 nan 0.000 0.533 1397 W N 1.405 122.775 121.300 0.117 0.000 2.216 1397 W HA 0.628 5.290 4.660 0.003 0.000 0.326 1397 W C 0.737 177.317 176.519 0.100 0.000 1.319 1397 W CA -0.480 56.942 57.345 0.129 0.000 1.213 1397 W CB 0.440 29.891 29.460 -0.015 0.000 1.171 1397 W HN 0.021 nan 8.180 nan 0.000 0.557 1398 K N 2.540 123.126 120.400 0.311 0.000 2.559 1398 K HA 0.493 4.815 4.320 0.004 0.000 0.249 1398 K C -1.207 175.489 176.600 0.158 0.000 0.958 1398 K CA -0.705 55.695 56.287 0.189 0.000 0.901 1398 K CB 1.804 34.377 32.500 0.121 0.000 1.124 1398 K HN 0.089 nan 8.250 nan 0.000 0.437 1399 V N 4.848 124.858 119.914 0.161 0.000 2.459 1399 V HA 0.446 4.568 4.120 0.004 0.000 0.295 1399 V C -0.072 176.092 176.094 0.117 0.000 1.029 1399 V CA -0.869 61.522 62.300 0.151 0.000 0.874 1399 V CB 1.690 33.654 31.823 0.235 0.000 0.985 1399 V HN 0.641 nan 8.190 nan 0.000 0.438 1400 I N 5.180 125.797 120.570 0.079 0.000 2.336 1400 I HA 0.355 4.528 4.170 0.004 0.000 0.292 1400 I C -0.764 175.425 176.117 0.119 0.000 0.991 1400 I CA -0.527 60.838 61.300 0.107 0.000 1.227 1400 I CB 1.547 39.615 38.000 0.113 0.000 1.366 1400 I HN 0.344 nan 8.210 nan 0.000 0.466 1401 L N 6.976 128.287 121.223 0.147 0.000 2.296 1401 L HA 0.366 4.708 4.340 0.004 0.000 0.286 1401 L C -0.649 176.307 176.870 0.144 0.000 1.023 1401 L CA -0.310 54.608 54.840 0.130 0.000 0.812 1401 L CB 0.859 42.981 42.059 0.106 0.000 1.223 1401 L HN 0.480 nan 8.230 nan 0.000 0.421 1402 H N 4.254 123.317 119.070 -0.012 0.000 2.569 1402 H HA 0.624 5.183 4.556 0.004 0.000 0.247 1402 H C -1.160 174.135 175.328 -0.055 0.000 1.346 1402 H CA -0.496 55.508 56.048 -0.074 0.000 1.502 1402 H CB 0.617 30.276 29.762 -0.172 0.000 1.512 1402 H HN 0.391 nan 8.280 nan 0.000 0.502 1403 V N 0.548 120.364 119.914 -0.164 0.000 3.155 1403 V HA 0.502 4.625 4.120 0.004 0.000 0.313 1403 V C -0.118 175.921 176.094 -0.093 0.000 1.162 1403 V CA -1.260 60.990 62.300 -0.084 0.000 1.048 1403 V CB 1.850 33.683 31.823 0.017 0.000 1.092 1403 V HN 0.560 nan 8.190 nan 0.000 0.447 1404 D N 0.883 121.275 120.400 -0.014 0.000 2.455 1404 D HA 0.080 4.722 4.640 0.004 0.000 0.241 1404 D C 1.150 177.459 176.300 0.015 0.000 1.138 1404 D CA 0.524 54.519 54.000 -0.008 0.000 0.877 1404 D CB 1.220 42.034 40.800 0.023 0.000 1.187 1404 D HN 0.763 nan 8.370 nan 0.000 0.451 1405 Q N 2.317 122.117 119.800 -0.001 0.000 2.217 1405 Q HA -0.268 4.074 4.340 0.004 0.000 0.209 1405 Q C 1.541 177.555 176.000 0.023 0.000 0.988 1405 Q CA 2.006 57.817 55.803 0.013 0.000 0.878 1405 Q CB -0.175 28.568 28.738 0.008 0.000 0.909 1405 Q HN 0.661 nan 8.270 nan 0.000 0.424 1406 S N -0.673 115.040 115.700 0.022 0.000 2.423 1406 S HA -0.091 4.381 4.470 0.004 0.000 0.231 1406 S C 1.683 176.294 174.600 0.018 0.000 1.014 1406 S CA 0.943 59.153 58.200 0.017 0.000 0.965 1406 S CB -0.092 63.116 63.200 0.013 0.000 0.785 1406 S HN 0.378 nan 8.310 nan 0.000 0.495 1407 R N 0.332 120.863 120.500 0.052 0.000 2.308 1407 R HA 0.346 4.688 4.340 0.004 0.000 0.202 1407 R C 2.173 178.553 176.300 0.134 0.000 0.898 1407 R CA 0.357 56.496 56.100 0.065 0.000 1.046 1407 R CB -0.031 30.378 30.300 0.182 0.000 1.026 1407 R HN 0.571 nan 8.270 nan 0.000 0.512 1408 E N 1.134 121.410 120.200 0.128 0.000 2.031 1408 E HA -0.208 4.144 4.350 0.004 0.000 0.193 1408 E C 1.822 178.492 176.600 0.117 0.000 0.994 1408 E CA 1.466 57.953 56.400 0.145 0.000 0.800 1408 E CB 0.005 29.755 29.700 0.083 0.000 0.752 1408 E HN 0.352 nan 8.360 nan 0.000 0.447 1409 A N 0.625 123.481 122.820 0.059 0.000 1.908 1409 A HA -0.124 4.198 4.320 0.004 0.000 0.218 1409 A C 2.381 179.978 177.584 0.021 0.000 1.181 1409 A CA 1.870 53.930 52.037 0.039 0.000 0.627 1409 A CB -1.194 17.819 19.000 0.020 0.000 0.818 1409 A HN 0.464 nan 8.150 nan 0.000 0.445 1410 G N -1.309 107.473 108.800 -0.031 0.000 2.404 1410 G HA2 -0.130 3.832 3.960 0.004 0.000 0.215 1410 G HA3 -0.130 3.832 3.960 0.004 0.000 0.215 1410 G C 1.340 176.170 174.900 -0.118 0.000 1.174 1410 G CA 1.042 46.074 45.100 -0.114 0.000 0.780 1410 G HN 0.378 nan 8.290 nan 0.000 0.537 1411 F N 1.166 121.096 119.950 -0.033 0.000 2.126 1411 F HA 0.009 4.538 4.527 0.004 0.000 0.299 1411 F C 2.583 178.352 175.800 -0.052 0.000 1.096 1411 F CA 1.581 59.545 58.000 -0.060 0.000 1.255 1411 F CB -0.284 38.679 39.000 -0.061 0.000 0.997 1411 F HN 0.089 nan 8.300 nan 0.000 0.479 1412 K N 0.286 120.786 120.400 0.167 0.000 2.032 1412 K HA -0.198 4.124 4.320 0.004 0.000 0.209 1412 K C 2.322 178.963 176.600 0.068 0.000 1.048 1412 K CA 1.493 57.841 56.287 0.102 0.000 0.927 1412 K CB -0.098 32.453 32.500 0.086 0.000 0.712 1412 K HN 0.153 nan 8.250 nan 0.000 0.441 1413 R N 0.326 120.856 120.500 0.051 0.000 2.081 1413 R HA -0.155 4.187 4.340 0.004 0.000 0.235 1413 R C 2.436 178.754 176.300 0.029 0.000 1.131 1413 R CA 1.361 57.486 56.100 0.043 0.000 0.960 1413 R CB -0.468 29.852 30.300 0.033 0.000 0.856 1413 R HN 0.199 nan 8.270 nan 0.000 0.436 1414 L N 1.264 122.490 121.223 0.005 0.000 2.017 1414 L HA -0.153 4.189 4.340 0.004 0.000 0.208 1414 L C 2.015 178.927 176.870 0.071 0.000 1.073 1414 L CA 1.647 56.483 54.840 -0.007 0.000 0.745 1414 L CB -0.513 41.538 42.059 -0.014 0.000 0.894 1414 L HN 0.129 nan 8.230 nan 0.000 0.432 1415 L N -0.875 120.371 121.223 0.038 0.000 2.012 1415 L HA -0.288 4.054 4.340 0.004 0.000 0.210 1415 L C 2.687 179.612 176.870 0.092 0.000 1.073 1415 L CA 1.749 56.583 54.840 -0.010 0.000 0.748 1415 L CB -0.624 41.383 42.059 -0.087 0.000 0.891 1415 L HN 0.401 nan 8.230 nan 0.000 0.431 1416 Q N -0.550 119.287 119.800 0.061 0.000 2.170 1416 Q HA -0.195 4.147 4.340 0.004 0.000 0.203 1416 Q C 2.404 178.429 176.000 0.042 0.000 0.976 1416 Q CA 1.822 57.658 55.803 0.055 0.000 0.858 1416 Q CB -0.181 28.590 28.738 0.055 0.000 0.907 1416 Q HN 0.633 nan 8.270 nan 0.000 0.433 1417 S N -0.443 115.277 115.700 0.033 0.000 2.423 1417 S HA -0.077 4.395 4.470 0.004 0.000 0.231 1417 S C 1.805 176.330 174.600 -0.124 0.000 1.014 1417 S CA 1.008 59.211 58.200 0.004 0.000 0.965 1417 S CB -0.264 62.869 63.200 -0.111 0.000 0.785 1417 S HN 0.411 nan 8.310 nan 0.000 0.495 1418 G N -0.175 108.533 108.800 -0.154 0.000 3.042 1418 G HA2 0.450 4.412 3.960 0.004 0.000 0.212 1418 G HA3 0.450 4.412 3.960 0.004 0.000 0.212 1418 G C 0.970 175.715 174.900 -0.258 0.000 1.166 1418 G CA -0.022 44.829 45.100 -0.414 0.000 0.767 1418 G HN 1.408 nan 8.290 nan 0.000 0.546 1419 G N -1.333 107.413 108.800 -0.090 0.000 2.141 1419 G HA2 0.135 4.097 3.960 0.004 0.000 0.231 1419 G HA3 0.135 4.097 3.960 0.004 0.000 0.231 1419 G C 0.481 175.385 174.900 0.006 0.000 0.984 1419 G CA 0.118 45.188 45.100 -0.051 0.000 0.660 1419 G HN 1.270 nan 8.290 nan 0.000 0.525 1420 A N -0.067 122.779 122.820 0.043 0.000 2.371 1420 A HA 0.666 4.988 4.320 0.004 0.000 0.257 1420 A C 0.548 178.191 177.584 0.098 0.000 1.089 1420 A CA 0.603 52.701 52.037 0.101 0.000 0.794 1420 A CB 0.544 19.601 19.000 0.094 0.000 1.029 1420 A HN 0.715 nan 8.150 nan 0.000 0.488 1421 K N 1.863 122.337 120.400 0.123 0.000 2.201 1421 K HA 0.496 4.818 4.320 0.004 0.000 0.278 1421 K C -1.240 175.427 176.600 0.111 0.000 1.027 1421 K CA -0.365 55.982 56.287 0.100 0.000 0.909 1421 K CB 0.840 33.395 32.500 0.092 0.000 1.062 1421 K HN 0.388 nan 8.250 nan 0.000 0.465 1422 V N 6.445 126.414 119.914 0.091 0.000 2.370 1422 V HA 0.263 4.385 4.120 0.004 0.000 0.283 1422 V C 0.128 176.272 176.094 0.083 0.000 1.023 1422 V CA -0.864 61.493 62.300 0.096 0.000 0.857 1422 V CB 1.048 32.925 31.823 0.090 0.000 0.985 1422 V HN 0.736 nan 8.190 nan 0.000 0.443 1423 L N 6.903 128.178 121.223 0.088 0.000 2.436 1423 L HA 0.393 4.736 4.340 0.004 0.000 0.265 1423 L C -1.856 175.054 176.870 0.068 0.000 1.168 1423 L CA -1.577 53.306 54.840 0.072 0.000 0.815 1423 L CB 0.748 42.851 42.059 0.073 0.000 1.109 1423 L HN 0.448 nan 8.230 nan 0.000 0.462 1424 P HA 0.206 nan 4.420 nan 0.000 0.279 1424 P C 0.257 177.573 177.300 0.027 0.000 1.318 1424 P CA 0.372 63.493 63.100 0.035 0.000 0.819 1424 P CB 0.877 32.586 31.700 0.015 0.000 0.927 1425 G N 3.729 112.564 108.800 0.059 0.000 2.584 1425 G HA2 -0.205 3.758 3.960 0.004 0.000 0.229 1425 G HA3 -0.205 3.758 3.960 0.004 0.000 0.229 1425 G C 0.032 175.007 174.900 0.125 0.000 1.320 1425 G CA 0.070 45.194 45.100 0.040 0.000 0.891 1425 G HN 0.862 nan 8.290 nan 0.000 0.573 1426 H N -1.394 117.722 119.070 0.076 0.000 3.234 1426 H HA 0.464 5.022 4.556 0.004 0.000 0.253 1426 H C 0.743 176.094 175.328 0.038 0.000 1.171 1426 H CA 0.722 56.843 56.048 0.123 0.000 0.990 1426 H CB -0.665 29.211 29.762 0.189 0.000 2.344 1426 H HN 1.141 nan 8.280 nan 0.000 0.713 1427 S N 0.313 115.898 115.700 -0.191 0.000 2.585 1427 S HA 0.153 4.625 4.470 0.004 0.000 0.273 1427 S C 1.597 175.842 174.600 -0.591 0.000 1.339 1427 S CA -0.067 57.960 58.200 -0.288 0.000 1.028 1427 S CB 2.017 65.068 63.200 -0.249 0.000 0.906 1427 S HN 0.095 nan 8.310 nan 0.000 0.528 1428 V N 2.438 121.903 119.914 -0.749 0.000 2.324 1428 V HA -0.112 4.010 4.120 0.004 0.000 0.250 1428 V C -0.660 174.896 176.094 -0.897 0.000 1.060 1428 V CA 1.957 63.502 62.300 -1.257 0.000 1.042 1428 V CB -1.967 29.500 31.823 -0.594 0.000 0.650 1428 V HN 0.747 nan 8.190 nan 0.000 0.450 1429 P HA -0.101 nan 4.420 nan 0.000 0.221 1429 P C 1.603 178.781 177.300 -0.204 0.000 1.145 1429 P CA 0.983 63.925 63.100 -0.264 0.000 0.795 1429 P CB -0.056 31.537 31.700 -0.178 0.000 0.775 1430 L N -2.516 118.568 121.223 -0.233 0.000 2.376 1430 L HA -0.054 4.288 4.340 0.004 0.000 0.219 1430 L C 1.884 178.812 176.870 0.096 0.000 1.133 1430 L CA 1.283 56.088 54.840 -0.057 0.000 0.816 1430 L CB -1.320 40.735 42.059 -0.007 0.000 0.933 1430 L HN -0.078 nan 8.230 nan 0.000 0.449 1431 F N 0.726 120.631 119.950 -0.075 0.000 2.161 1431 F HA -0.230 4.299 4.527 0.004 0.000 0.300 1431 F C 2.302 178.035 175.800 -0.112 0.000 1.089 1431 F CA 1.206 59.142 58.000 -0.107 0.000 1.282 1431 F CB -1.253 37.670 39.000 -0.128 0.000 1.010 1431 F HN 0.296 nan 8.300 nan 0.000 0.485 1432 K N 0.595 121.047 120.400 0.086 0.000 2.362 1432 K HA -0.115 4.207 4.320 0.004 0.000 0.200 1432 K C 1.215 177.815 176.600 -0.000 0.000 1.046 1432 K CA 1.550 57.845 56.287 0.014 0.000 0.952 1432 K CB -0.375 32.118 32.500 -0.010 0.000 0.753 1432 K HN 0.277 nan 8.250 nan 0.000 0.466 1433 E N 0.531 120.740 120.200 0.016 0.000 2.452 1433 E HA 0.138 4.490 4.350 0.004 0.000 0.197 1433 E C -0.030 176.579 176.600 0.015 0.000 1.022 1433 E CA -0.134 56.274 56.400 0.013 0.000 0.890 1433 E CB 0.673 30.385 29.700 0.020 0.000 0.918 1433 E HN 0.412 nan 8.360 nan 0.000 0.496 1434 A N 0.915 123.739 122.820 0.007 0.000 2.304 1434 A HA 0.287 4.609 4.320 0.004 0.000 0.301 1434 A C 1.097 178.620 177.584 -0.101 0.000 1.132 1434 A CA -0.333 51.694 52.037 -0.017 0.000 0.819 1434 A CB 0.617 19.608 19.000 -0.014 0.000 1.094 1434 A HN 0.143 nan 8.150 nan 0.000 0.492 1435 T N -0.985 113.517 114.554 -0.087 0.000 3.040 1435 T HA 0.242 4.595 4.350 0.004 0.000 0.252 1435 T C 0.396 174.794 174.700 -0.502 0.000 1.064 1435 T CA 0.933 62.894 62.100 -0.232 0.000 1.110 1435 T CB -0.279 68.552 68.868 -0.061 0.000 0.921 1435 T HN 0.707 nan 8.240 nan 0.000 0.480 1436 H N -0.410 118.450 119.070 -0.350 0.000 2.894 1436 H HA 0.723 5.281 4.556 0.004 0.000 0.367 1436 H C -1.554 173.443 175.328 -0.553 0.000 1.144 1436 H CA -0.807 54.889 56.048 -0.587 0.000 1.180 1436 H CB 2.256 31.529 29.762 -0.815 0.000 1.758 1436 H HN 0.168 nan 8.280 nan 0.000 0.541 1437 L N 3.384 124.256 121.223 -0.585 0.000 2.406 1437 L HA 0.535 4.877 4.340 0.004 0.000 0.272 1437 L C -1.635 174.888 176.870 -0.579 0.000 0.980 1437 L CA -0.656 53.921 54.840 -0.438 0.000 0.831 1437 L CB 0.614 42.453 42.059 -0.367 0.000 1.253 1437 L HN 0.477 nan 8.230 nan 0.000 0.406 1438 F N 3.069 122.947 119.950 -0.119 0.000 2.458 1438 F HA 0.611 5.140 4.527 0.004 0.000 0.336 1438 F C 0.382 176.110 175.800 -0.119 0.000 1.114 1438 F CA -0.381 57.529 58.000 -0.150 0.000 0.987 1438 F CB 2.152 41.017 39.000 -0.225 0.000 1.130 1438 F HN 0.352 nan 8.300 nan 0.000 0.458 1439 S N 1.614 117.363 115.700 0.081 0.000 2.536 1439 S HA 0.412 4.884 4.470 0.004 0.000 0.287 1439 S C -1.267 173.365 174.600 0.053 0.000 1.101 1439 S CA -0.891 57.351 58.200 0.070 0.000 0.950 1439 S CB 0.975 64.203 63.200 0.048 0.000 1.056 1439 S HN 0.508 nan 8.310 nan 0.000 0.481 1440 D N 2.892 123.324 120.400 0.053 0.000 2.414 1440 D HA 0.224 4.866 4.640 0.004 0.000 0.242 1440 D C 0.434 176.775 176.300 0.068 0.000 1.129 1440 D CA -0.020 54.013 54.000 0.056 0.000 0.885 1440 D CB 0.406 41.236 40.800 0.050 0.000 1.198 1440 D HN 0.277 nan 8.370 nan 0.000 0.437 1451 V N 0.381 120.181 119.914 -0.190 0.000 2.709 1451 V HA 0.684 4.806 4.120 0.004 0.000 0.308 1451 V C -1.054 175.000 176.094 -0.067 0.000 1.062 1451 V CA -1.024 61.187 62.300 -0.149 0.000 0.901 1451 V CB 1.905 33.391 31.823 -0.562 0.000 1.003 1451 V HN 0.744 nan 8.190 nan 0.000 0.425 1452 N N 6.760 125.522 118.700 0.102 0.000 2.807 1452 N HA 0.197 4.939 4.740 0.004 0.000 0.259 1452 N C 1.029 176.518 175.510 -0.036 0.000 1.149 1452 N CA -0.291 52.804 53.050 0.075 0.000 1.042 1452 N CB 0.323 38.905 38.487 0.158 0.000 1.367 1452 N HN 0.659 nan 8.380 nan 0.000 0.516 1453 I N 1.190 121.673 120.570 -0.144 0.000 2.226 1453 I HA -0.235 3.937 4.170 0.004 0.000 0.245 1453 I C 2.115 178.065 176.117 -0.279 0.000 1.100 1453 I CA 0.850 62.000 61.300 -0.250 0.000 1.374 1453 I CB -1.440 36.446 38.000 -0.189 0.000 1.057 1453 I HN 0.427 nan 8.210 nan 0.000 0.413 1454 A N 0.597 123.313 122.820 -0.173 0.000 1.908 1454 A HA -0.262 4.060 4.320 0.004 0.000 0.218 1454 A C 2.292 179.647 177.584 -0.382 0.000 1.181 1454 A CA 2.148 54.066 52.037 -0.198 0.000 0.627 1454 A CB -0.577 18.413 19.000 -0.017 0.000 0.818 1454 A HN 0.417 nan 8.150 nan 0.000 0.445 1455 E N 0.108 120.179 120.200 -0.214 0.000 2.107 1455 E HA 0.037 4.389 4.350 0.004 0.000 0.191 1455 E C 1.976 178.399 176.600 -0.296 0.000 0.982 1455 E CA 1.391 57.703 56.400 -0.146 0.000 0.809 1455 E CB -0.475 29.292 29.700 0.112 0.000 0.756 1455 E HN 0.448 nan 8.360 nan 0.000 0.459 1456 A N 0.829 123.264 122.820 -0.642 0.000 1.902 1456 A HA -0.017 4.305 4.320 0.004 0.000 0.217 1456 A C 2.439 179.610 177.584 -0.687 0.000 1.181 1456 A CA 1.985 53.359 52.037 -1.103 0.000 0.623 1456 A CB -0.989 17.060 19.000 -1.585 0.000 0.818 1456 A HN 0.371 nan 8.150 nan 0.000 0.443 1457 A N -0.089 122.333 122.820 -0.664 0.000 1.902 1457 A HA 0.167 4.489 4.320 0.004 0.000 0.217 1457 A C 2.485 179.576 177.584 -0.823 0.000 1.181 1457 A CA 2.007 53.648 52.037 -0.661 0.000 0.623 1457 A CB -1.009 17.630 19.000 -0.601 0.000 0.818 1457 A HN 1.092 nan 8.150 nan 0.000 0.443 1458 A N -0.802 121.363 122.820 -1.093 0.000 1.978 1458 A HA -0.183 4.139 4.320 0.004 0.000 0.220 1458 A C 1.891 179.280 177.584 -0.326 0.000 1.170 1458 A CA 1.500 53.094 52.037 -0.739 0.000 0.636 1458 A CB -0.428 18.264 19.000 -0.513 0.000 0.810 1458 A HN 0.658 nan 8.150 nan 0.000 0.448 1459 Q N -0.516 119.097 119.800 -0.311 0.000 2.247 1459 Q HA 0.087 4.429 4.340 0.004 0.000 0.205 1459 Q C -0.471 175.381 176.000 -0.246 0.000 0.896 1459 Q CA -0.179 55.507 55.803 -0.195 0.000 0.950 1459 Q CB 0.070 28.755 28.738 -0.088 0.000 1.054 1459 Q HN 0.652 nan 8.270 nan 0.000 0.482 1460 N N -0.498 118.017 118.700 -0.308 0.000 2.776 1460 N HA -0.143 4.599 4.740 0.004 0.000 0.250 1460 N C -0.722 174.465 175.510 -0.538 0.000 1.112 1460 N CA 0.451 53.286 53.050 -0.358 0.000 0.733 1460 N CB -1.488 36.837 38.487 -0.270 0.000 1.097 1460 N HN 0.058 nan 8.380 nan 0.000 0.558 1461 V N 1.367 120.964 119.914 -0.528 0.000 2.649 1461 V HA 0.112 4.234 4.120 0.004 0.000 0.292 1461 V C 0.520 176.207 176.094 -0.678 0.000 1.055 1461 V CA -0.309 61.627 62.300 -0.606 0.000 1.023 1461 V CB 0.370 31.879 31.823 -0.523 0.000 0.992 1461 V HN 0.052 nan 8.190 nan 0.000 0.480 1462 Y N 2.530 122.491 120.300 -0.564 0.000 2.531 1462 Y HA 0.217 4.769 4.550 0.004 0.000 0.347 1462 Y C 0.618 176.154 175.900 -0.606 0.000 1.024 1462 Y CA -0.402 57.339 58.100 -0.598 0.000 1.306 1462 Y CB 0.201 38.178 38.460 -0.805 0.000 1.149 1462 Y HN 0.497 nan 8.280 nan 0.000 0.527 1463 C N 6.767 125.873 119.300 -0.324 0.000 2.225 1463 C HA 0.654 5.116 4.460 0.004 0.000 0.323 1463 C C -0.003 174.841 174.990 -0.243 0.000 1.164 1463 C CA -1.104 57.713 59.018 -0.335 0.000 1.565 1463 C CB -1.717 25.846 27.740 -0.295 0.000 2.124 1463 C HN 0.693 nan 8.230 nan 0.000 0.461 1464 L N 2.654 123.707 121.223 -0.285 0.000 2.371 1464 L HA 0.611 4.953 4.340 0.004 0.000 0.262 1464 L C 0.114 177.054 176.870 0.116 0.000 1.006 1464 L CA -0.882 53.902 54.840 -0.093 0.000 0.818 1464 L CB 1.358 43.284 42.059 -0.222 0.000 1.354 1464 L HN 0.530 nan 8.230 nan 0.000 0.415 1465 R N -0.312 120.322 120.500 0.223 0.000 2.694 1465 R HA 0.105 4.447 4.340 0.004 0.000 0.268 1465 R C 1.105 177.597 176.300 0.321 0.000 1.061 1465 R CA 0.358 56.601 56.100 0.239 0.000 1.133 1465 R CB 0.568 31.016 30.300 0.246 0.000 1.020 1465 R HN 0.796 nan 8.270 nan 0.000 0.475 1466 T N -1.540 113.103 114.554 0.147 0.000 2.962 1466 T HA -0.118 4.234 4.350 0.004 0.000 0.270 1466 T C 1.205 175.939 174.700 0.057 0.000 1.088 1466 T CA 0.990 63.040 62.100 -0.082 0.000 1.127 1466 T CB -0.070 68.584 68.868 -0.357 0.000 0.883 1466 T HN 0.543 nan 8.240 nan 0.000 0.493 1467 E N 0.446 120.790 120.200 0.240 0.000 2.209 1467 E HA -0.102 4.250 4.350 0.004 0.000 0.196 1467 E C 1.533 178.323 176.600 0.316 0.000 0.993 1467 E CA 0.937 57.524 56.400 0.312 0.000 0.819 1467 E CB -0.650 29.276 29.700 0.378 0.000 0.745 1467 E HN 0.723 nan 8.360 nan 0.000 0.477 1468 Y N 0.814 121.205 120.300 0.152 0.000 2.139 1468 Y HA -0.315 4.237 4.550 0.004 0.000 0.282 1468 Y C 1.746 177.610 175.900 -0.060 0.000 1.179 1468 Y CA 1.722 59.701 58.100 -0.203 0.000 1.161 1468 Y CB -0.130 38.295 38.460 -0.059 0.000 0.970 1468 Y HN 0.026 nan 8.280 nan 0.000 0.511 1469 I N -0.318 120.230 120.570 -0.036 0.000 2.099 1469 I HA -0.380 3.792 4.170 0.004 0.000 0.239 1469 I C 2.690 178.841 176.117 0.058 0.000 1.066 1469 I CA 1.480 62.694 61.300 -0.143 0.000 1.324 1469 I CB -0.860 36.910 38.000 -0.382 0.000 1.037 1469 I HN 0.309 nan 8.210 nan 0.000 0.401 1470 A N 0.244 123.114 122.820 0.083 0.000 1.933 1470 A HA -0.222 4.100 4.320 0.004 0.000 0.218 1470 A C 1.885 179.519 177.584 0.084 0.000 1.175 1470 A CA 2.034 54.126 52.037 0.093 0.000 0.628 1470 A CB -0.593 18.461 19.000 0.090 0.000 0.814 1470 A HN 0.380 nan 8.150 nan 0.000 0.444 1471 D N -1.817 118.619 120.400 0.060 0.000 2.178 1471 D HA -0.120 4.522 4.640 0.004 0.000 0.202 1471 D C 1.551 177.850 176.300 -0.001 0.000 0.974 1471 D CA 1.042 55.064 54.000 0.037 0.000 0.841 1471 D CB -0.409 40.429 40.800 0.064 0.000 0.953 1471 D HN 0.600 nan 8.370 nan 0.000 0.478 1472 Y N 1.105 121.287 120.300 -0.198 0.000 2.224 1472 Y HA -0.077 4.475 4.550 0.003 0.000 0.289 1472 Y C 1.087 177.068 175.900 0.135 0.000 1.146 1472 Y CA 0.887 58.933 58.100 -0.090 0.000 1.182 1472 Y CB -0.013 38.410 38.460 -0.062 0.000 0.983 1472 Y HN -0.112 nan 8.280 nan 0.000 0.524 1476 E N 0.710 120.883 120.200 -0.046 0.000 2.085 1476 E HA -0.076 4.276 4.350 0.004 0.000 0.194 1476 E C -0.265 176.260 176.600 -0.124 0.000 0.994 1476 E CA 1.109 57.454 56.400 -0.091 0.000 0.801 1476 E CB 0.351 30.014 29.700 -0.061 0.000 0.743 1476 E HN 0.388 nan 8.360 nan 0.000 0.453 1477 S N 1.525 117.178 115.700 -0.078 0.000 2.454 1477 S HA 0.368 4.840 4.470 0.004 0.000 0.306 1477 S C -2.520 172.041 174.600 -0.065 0.000 1.100 1477 S CA -1.430 56.727 58.200 -0.073 0.000 1.087 1477 S CB 1.765 64.951 63.200 -0.024 0.000 1.019 1477 S HN 0.075 nan 8.310 nan 0.000 0.480 1478 P HA 0.137 nan 4.420 nan 0.000 0.265 1478 P C -2.443 174.855 177.300 -0.004 0.000 1.187 1478 P CA -0.897 62.120 63.100 -0.139 0.000 0.766 1478 P CB -0.496 31.135 31.700 -0.115 0.000 0.820 1479 P HA 0.018 nan 4.420 nan 0.000 0.268 1479 P C -0.615 176.836 177.300 0.252 0.000 1.205 1479 P CA 0.272 63.420 63.100 0.080 0.000 0.771 1479 P CB 0.349 31.846 31.700 -0.339 0.000 0.858 1480 H N 1.188 120.447 119.070 0.315 0.000 2.527 1480 H HA 0.188 4.746 4.556 0.003 0.000 0.321 1480 H C 1.449 176.994 175.328 0.362 0.000 1.087 1480 H CA -0.551 55.664 56.048 0.278 0.000 1.337 1480 H CB 0.989 30.869 29.762 0.196 0.000 1.440 1480 H HN 0.151 nan 8.280 nan 0.000 0.490 1481 V N 1.908 121.843 119.914 0.036 0.000 2.453 1481 V HA -0.242 3.881 4.120 0.004 0.000 0.252 1481 V C 1.894 178.159 176.094 0.285 0.000 1.068 1481 V CA 2.194 64.540 62.300 0.078 0.000 1.070 1481 V CB -0.657 31.032 31.823 -0.223 0.000 0.664 1481 V HN 0.910 nan 8.190 nan 0.000 0.461 1482 E N 1.540 122.055 120.200 0.525 0.000 2.118 1482 E HA -0.280 4.072 4.350 0.004 0.000 0.195 1482 E C 1.945 178.679 176.600 0.224 0.000 0.992 1482 E CA 1.990 58.583 56.400 0.322 0.000 0.804 1482 E CB -0.275 29.568 29.700 0.238 0.000 0.741 1482 E HN 0.845 nan 8.360 nan 0.000 0.458 1483 N N -1.458 117.415 118.700 0.290 0.000 2.457 1483 N HA -0.073 4.670 4.740 0.004 0.000 0.180 1483 N C 0.598 176.087 175.510 -0.036 0.000 1.050 1483 N CA 0.618 53.728 53.050 0.101 0.000 0.906 1483 N CB 0.166 38.700 38.487 0.079 0.000 0.968 1483 N HN 0.223 nan 8.380 nan 0.000 0.445 1484 Y N -0.451 119.943 120.300 0.157 0.000 2.444 1484 Y HA 0.297 4.849 4.550 0.003 0.000 0.249 1484 Y C 0.562 176.499 175.900 0.062 0.000 1.134 1484 Y CA -0.848 57.340 58.100 0.146 0.000 1.261 1484 Y CB 0.247 38.864 38.460 0.262 0.000 1.143 1484 Y HN -0.065 nan 8.280 nan 0.000 0.523 1485 C N 2.621 122.015 119.300 0.157 0.000 2.596 1485 C HA 0.051 4.513 4.460 0.004 0.000 0.414 1485 C C 0.847 175.862 174.990 0.041 0.000 1.396 1485 C CA -0.678 58.382 59.018 0.069 0.000 1.698 1485 C CB -1.275 26.505 27.740 0.066 0.000 2.572 1485 C HN 0.245 nan 8.230 nan 0.000 0.604 1486 L N 7.317 128.544 121.223 0.006 0.000 2.467 1486 L HA 0.141 4.483 4.340 0.004 0.000 0.270 1486 L C -1.136 175.734 176.870 0.000 0.000 1.205 1486 L CA -1.019 53.818 54.840 -0.004 0.000 0.828 1486 L CB 0.111 42.145 42.059 -0.042 0.000 1.101 1486 L HN 0.477 nan 8.230 nan 0.000 0.479 1487 P HA -0.204 nan 4.420 nan 0.000 0.216 1487 P C 0.843 178.154 177.300 0.019 0.000 1.157 1487 P CA 1.351 64.456 63.100 0.008 0.000 0.880 1487 P CB 0.177 31.879 31.700 0.003 0.000 0.791 1488 E N -0.901 119.306 120.200 0.013 0.000 2.409 1488 E HA -0.005 4.347 4.350 0.004 0.000 0.198 1488 E C 1.724 178.391 176.600 0.111 0.000 1.024 1488 E CA 1.041 57.467 56.400 0.042 0.000 0.861 1488 E CB -0.616 29.086 29.700 0.003 0.000 0.788 1488 E HN 0.239 nan 8.360 nan 0.000 0.521 1489 A N 0.068 122.933 122.820 0.075 0.000 2.252 1489 A HA 0.199 4.521 4.320 0.004 0.000 0.213 1489 A C 1.837 179.521 177.584 0.167 0.000 1.188 1489 A CA -0.217 51.898 52.037 0.131 0.000 0.863 1489 A CB -0.128 18.854 19.000 -0.031 0.000 0.893 1489 A HN 0.138 nan 8.150 nan 0.000 0.495 1490 I N 0.995 121.619 120.570 0.089 0.000 2.208 1490 I HA -0.292 3.880 4.170 0.004 0.000 0.245 1490 I C 2.797 178.920 176.117 0.011 0.000 1.097 1490 I CA 1.827 63.156 61.300 0.048 0.000 1.363 1490 I CB -0.150 37.862 38.000 0.020 0.000 1.051 1490 I HN 0.490 nan 8.210 nan 0.000 0.413 1491 S N 0.445 116.109 115.700 -0.060 0.000 2.474 1491 S HA -0.101 4.371 4.470 0.004 0.000 0.235 1491 S C 1.605 175.998 174.600 -0.345 0.000 0.997 1491 S CA 0.867 58.925 58.200 -0.236 0.000 0.949 1491 S CB -0.732 62.245 63.200 -0.372 0.000 0.766 1491 S HN 0.401 nan 8.310 nan 0.000 0.517 1492 F N 1.233 121.157 119.950 -0.043 0.000 2.776 1492 F HA 0.472 5.001 4.527 0.003 0.000 0.300 1492 F C 1.141 176.914 175.800 -0.045 0.000 1.116 1492 F CA -0.810 57.156 58.000 -0.055 0.000 1.375 1492 F CB -0.395 38.553 39.000 -0.087 0.000 1.109 1492 F HN 0.121 nan 8.300 nan 0.000 0.585 1493 I N 0.000 120.634 120.570 0.106 0.000 2.984 1493 I HA 0.000 4.172 4.170 0.004 0.000 0.288 1493 I CA 0.000 61.353 61.300 0.089 0.000 1.566 1493 I CB 0.000 38.054 38.000 0.089 0.000 1.214 1493 I HN 0.000 nan 8.210 nan 0.000 0.494