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 3pjp_1_A DATA FIRST_RESID 1251 DATA SEQUENCE RVINHPYYFP FNGKQAEDYL RSKERGDFVI RQSSRGDDHL AITWKLDKDL DATA SEQUENCE FQHVDIQELE KENPLALGKV LVVEGQRYHD LDQIIVEYLQ NKIRLLNELT DATA SEQUENCE SNEKFKAGTK KEVVKFIEDY SKVNPKKSVY YFSLNYENPG WFYLIFKLNA DATA SEQUENCE ESKLYIWNVK LTHTGFFLVN YNYPTVIQLC NGFKTLLKSS NTRN 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 1251 R HA 0.000 nan 4.340 nan 0.000 0.208 1251 R C 0.000 176.272 176.300 -0.047 0.000 0.893 1251 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 1251 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 1252 V N 2.955 122.817 119.914 -0.087 0.000 2.384 1252 V HA 0.504 4.611 4.120 -0.023 0.000 0.287 1252 V C -0.383 175.575 176.094 -0.228 0.000 1.020 1252 V CA -0.735 61.492 62.300 -0.122 0.000 0.850 1252 V CB 1.563 33.339 31.823 -0.078 0.000 0.987 1252 V HN 0.523 nan 8.190 nan 0.000 0.436 1253 I N 4.384 124.713 120.570 -0.402 0.000 2.411 1253 I HA 0.364 4.521 4.170 -0.023 0.000 0.284 1253 I C -0.039 175.885 176.117 -0.322 0.000 1.012 1253 I CA -0.371 60.610 61.300 -0.531 0.000 1.119 1253 I CB 1.610 38.883 38.000 -1.212 0.000 1.261 1253 I HN 0.641 nan 8.210 nan 0.000 0.448 1254 N N 6.054 124.660 118.700 -0.157 0.000 3.034 1254 N HA 0.166 4.892 4.740 -0.023 0.000 0.265 1254 N C -0.358 175.149 175.510 -0.005 0.000 1.166 1254 N CA -0.132 52.873 53.050 -0.076 0.000 1.081 1254 N CB 0.270 38.719 38.487 -0.064 0.000 1.378 1254 N HN 0.438 nan 8.380 nan 0.000 0.520 1255 H N 0.794 119.815 119.070 -0.081 0.000 2.865 1255 H HA 0.221 4.762 4.556 -0.025 0.000 0.362 1255 H C -2.107 173.185 175.328 -0.060 0.000 1.114 1255 H CA -1.948 54.088 56.048 -0.020 0.000 1.208 1255 H CB 2.369 32.157 29.762 0.043 0.000 1.727 1255 H HN 0.126 nan 8.280 nan 0.000 0.534 1256 P HA -0.113 nan 4.420 nan 0.000 0.217 1256 P C 0.325 177.462 177.300 -0.272 0.000 1.148 1256 P CA 1.360 64.318 63.100 -0.237 0.000 0.828 1256 P CB 0.030 31.551 31.700 -0.298 0.000 0.783 1257 Y N -3.757 116.683 120.300 0.234 0.000 2.524 1257 Y HA 0.185 4.720 4.550 -0.025 0.000 0.266 1257 Y C 0.615 176.406 175.900 -0.181 0.000 1.180 1257 Y CA -0.690 57.425 58.100 0.025 0.000 1.244 1257 Y CB -0.480 38.012 38.460 0.053 0.000 1.125 1257 Y HN -0.086 nan 8.280 nan 0.000 0.524 1258 Y N 1.033 121.148 120.300 -0.310 0.000 2.365 1258 Y HA 0.448 4.986 4.550 -0.019 0.000 0.340 1258 Y C -1.289 174.079 175.900 -0.888 0.000 1.016 1258 Y CA -1.064 56.805 58.100 -0.384 0.000 1.196 1258 Y CB 0.043 38.392 38.460 -0.185 0.000 1.167 1258 Y HN -0.079 nan 8.280 nan 0.000 0.509 1259 F N 6.808 126.168 119.950 -0.984 0.000 2.569 1259 F HA 0.394 4.909 4.527 -0.019 0.000 0.312 1259 F C -2.202 172.851 175.800 -1.246 0.000 1.109 1259 F CA -2.664 54.663 58.000 -1.121 0.000 0.919 1259 F CB 1.702 39.857 39.000 -1.409 0.000 1.211 1259 F HN 0.376 nan 8.300 nan 0.000 0.446 1260 P HA 0.055 nan 4.420 nan 0.000 0.249 1260 P C -0.500 176.710 177.300 -0.150 0.000 1.686 1260 P CA 0.161 63.052 63.100 -0.348 0.000 0.873 1260 P CB -0.624 31.016 31.700 -0.100 0.000 1.828 1261 F N 1.594 121.472 119.950 -0.120 0.000 2.444 1261 F HA 0.128 4.643 4.527 -0.021 0.000 0.331 1261 F C 1.568 177.342 175.800 -0.043 0.000 1.167 1261 F CA -0.675 57.277 58.000 -0.080 0.000 1.262 1261 F CB -0.047 38.896 39.000 -0.095 0.000 1.196 1261 F HN 0.078 nan 8.300 nan 0.000 0.583 1262 N N -0.100 118.711 118.700 0.185 0.000 2.476 1262 N HA 0.335 5.061 4.740 -0.023 0.000 0.287 1262 N C 1.044 176.584 175.510 0.051 0.000 1.262 1262 N CA -0.171 52.928 53.050 0.082 0.000 0.980 1262 N CB -0.242 38.262 38.487 0.028 0.000 1.163 1262 N HN 0.542 nan 8.380 nan 0.000 0.592 1263 G N -0.404 108.383 108.800 -0.022 0.000 2.446 1263 G HA2 -0.349 3.597 3.960 -0.023 0.000 0.217 1263 G HA3 -0.349 3.597 3.960 -0.023 0.000 0.217 1263 G C 1.383 176.264 174.900 -0.032 0.000 1.168 1263 G CA 1.319 46.377 45.100 -0.070 0.000 0.771 1263 G HN 0.655 nan 8.290 nan 0.000 0.551 1264 K N 0.566 120.914 120.400 -0.087 0.000 2.025 1264 K HA -0.023 4.284 4.320 -0.023 0.000 0.207 1264 K C 2.628 179.117 176.600 -0.184 0.000 1.049 1264 K CA 1.559 57.781 56.287 -0.109 0.000 0.933 1264 K CB -0.483 31.966 32.500 -0.084 0.000 0.714 1264 K HN 0.435 nan 8.250 nan 0.000 0.438 1265 Q N -0.467 119.204 119.800 -0.214 0.000 2.096 1265 Q HA -0.134 4.193 4.340 -0.023 0.000 0.204 1265 Q C 2.092 177.676 176.000 -0.694 0.000 0.982 1265 Q CA 1.729 57.271 55.803 -0.435 0.000 0.850 1265 Q CB -0.304 28.192 28.738 -0.404 0.000 0.901 1265 Q HN 0.446 nan 8.270 nan 0.000 0.422 1266 A N 1.329 123.867 122.820 -0.470 0.000 1.908 1266 A HA -0.253 4.053 4.320 -0.023 0.000 0.218 1266 A C 1.855 179.263 177.584 -0.293 0.000 1.181 1266 A CA 1.645 53.505 52.037 -0.294 0.000 0.627 1266 A CB -0.438 18.601 19.000 0.066 0.000 0.818 1266 A HN 0.359 nan 8.150 nan 0.000 0.445 1267 E N -0.251 119.710 120.200 -0.400 0.000 2.072 1267 E HA -0.184 4.153 4.350 -0.023 0.000 0.191 1267 E C 1.492 177.741 176.600 -0.585 0.000 0.985 1267 E CA 1.132 57.012 56.400 -0.867 0.000 0.801 1267 E CB -0.261 28.928 29.700 -0.851 0.000 0.750 1267 E HN 0.522 nan 8.360 nan 0.000 0.452 1268 D N 0.198 120.389 120.400 -0.348 0.000 2.144 1268 D HA -0.176 4.450 4.640 -0.023 0.000 0.199 1268 D C 1.708 177.901 176.300 -0.179 0.000 0.984 1268 D CA 0.932 54.800 54.000 -0.219 0.000 0.834 1268 D CB -0.344 40.345 40.800 -0.186 0.000 0.955 1268 D HN 0.213 nan 8.370 nan 0.000 0.465 1269 Y N 0.950 121.025 120.300 -0.375 0.000 2.242 1269 Y HA -0.075 4.462 4.550 -0.022 0.000 0.291 1269 Y C 1.974 177.792 175.900 -0.136 0.000 1.137 1269 Y CA 1.253 59.178 58.100 -0.292 0.000 1.181 1269 Y CB -0.138 38.058 38.460 -0.441 0.000 0.989 1269 Y HN -0.088 nan 8.280 nan 0.000 0.527 1270 L N -0.074 121.118 121.223 -0.053 0.000 2.558 1270 L HA 0.032 4.358 4.340 -0.023 0.000 0.225 1270 L C 2.437 179.379 176.870 0.121 0.000 1.128 1270 L CA 0.370 55.230 54.840 0.034 0.000 0.868 1270 L CB -0.384 41.790 42.059 0.192 0.000 1.006 1270 L HN 0.118 nan 8.230 nan 0.000 0.454 1271 R N 0.689 121.233 120.500 0.073 0.000 2.139 1271 R HA -0.186 4.141 4.340 -0.023 0.000 0.243 1271 R C 2.212 178.578 176.300 0.110 0.000 1.145 1271 R CA 1.854 58.083 56.100 0.215 0.000 0.976 1271 R CB -0.012 30.367 30.300 0.131 0.000 0.866 1271 R HN 0.415 nan 8.270 nan 0.000 0.449 1272 S N -0.502 115.206 115.700 0.012 0.000 2.575 1272 S HA 0.146 4.603 4.470 -0.023 0.000 0.215 1272 S C 0.349 174.944 174.600 -0.008 0.000 0.966 1272 S CA -0.502 57.693 58.200 -0.009 0.000 0.911 1272 S CB 0.242 63.413 63.200 -0.048 0.000 0.780 1272 S HN 0.032 nan 8.310 nan 0.000 0.514 1273 K N 1.522 121.928 120.400 0.010 0.000 2.583 1273 K HA 0.449 4.755 4.320 -0.023 0.000 0.266 1273 K C 0.355 176.992 176.600 0.061 0.000 1.037 1273 K CA -0.254 56.051 56.287 0.029 0.000 0.996 1273 K CB 0.136 32.664 32.500 0.046 0.000 1.307 1273 K HN 0.254 nan 8.250 nan 0.000 0.502 1274 E N 1.080 121.329 120.200 0.081 0.000 2.243 1274 E HA 0.198 4.535 4.350 -0.023 0.000 0.260 1274 E C -0.157 176.512 176.600 0.114 0.000 0.985 1274 E CA -0.961 55.487 56.400 0.080 0.000 0.858 1274 E CB 1.236 30.979 29.700 0.073 0.000 1.210 1274 E HN 0.320 nan 8.360 nan 0.000 0.411 1275 R N -0.097 120.461 120.500 0.097 0.000 2.537 1275 R HA 0.072 4.398 4.340 -0.023 0.000 0.281 1275 R C 0.840 177.267 176.300 0.212 0.000 0.988 1275 R CA 1.563 57.746 56.100 0.138 0.000 1.077 1275 R CB -0.344 30.018 30.300 0.103 0.000 0.932 1275 R HN 0.769 nan 8.270 nan 0.000 0.409 1276 G N 2.994 112.007 108.800 0.355 0.000 2.258 1276 G HA2 -0.229 3.717 3.960 -0.023 0.000 0.233 1276 G HA3 -0.229 3.717 3.960 -0.023 0.000 0.233 1276 G C -0.280 174.847 174.900 0.378 0.000 1.006 1276 G CA 0.139 45.445 45.100 0.343 0.000 0.620 1276 G HN 0.680 nan 8.290 nan 0.000 0.511 1277 D N 0.865 121.466 120.400 0.335 0.000 2.399 1277 D HA 0.567 5.193 4.640 -0.023 0.000 0.241 1277 D C 0.467 177.033 176.300 0.443 0.000 1.133 1277 D CA 1.047 55.233 54.000 0.310 0.000 0.890 1277 D CB 0.582 41.508 40.800 0.210 0.000 1.201 1277 D HN 0.603 nan 8.370 nan 0.000 0.432 1278 F N -1.055 119.031 119.950 0.226 0.000 2.711 1278 F HA 0.642 5.155 4.527 -0.024 0.000 0.313 1278 F C -1.278 174.724 175.800 0.337 0.000 1.141 1278 F CA -1.204 56.950 58.000 0.257 0.000 0.941 1278 F CB 0.942 40.024 39.000 0.137 0.000 1.349 1278 F HN 0.145 nan 8.300 nan 0.000 0.464 1279 V N -0.225 119.964 119.914 0.458 0.000 3.007 1279 V HA 0.695 4.801 4.120 -0.023 0.000 0.311 1279 V C -0.819 175.550 176.094 0.459 0.000 1.120 1279 V CA -1.139 61.418 62.300 0.429 0.000 0.980 1279 V CB 1.667 33.759 31.823 0.448 0.000 1.033 1279 V HN 0.933 nan 8.190 nan 0.000 0.429 1280 I N 3.509 124.295 120.570 0.360 0.000 2.428 1280 I HA 0.771 4.928 4.170 -0.023 0.000 0.296 1280 I C 0.381 176.571 176.117 0.122 0.000 0.985 1280 I CA -0.518 60.934 61.300 0.253 0.000 1.260 1280 I CB 1.510 39.635 38.000 0.209 0.000 1.389 1280 I HN 0.981 nan 8.210 nan 0.000 0.484 1281 R N 3.613 124.193 120.500 0.134 0.000 2.781 1281 R HA 0.377 4.703 4.340 -0.023 0.000 0.268 1281 R C -1.108 175.275 176.300 0.139 0.000 1.047 1281 R CA -1.031 55.054 56.100 -0.026 0.000 0.925 1281 R CB 0.974 31.324 30.300 0.084 0.000 1.246 1281 R HN 0.556 nan 8.270 nan 0.000 0.456 1282 Q N 1.524 121.372 119.800 0.081 0.000 2.330 1282 Q HA 0.098 4.424 4.340 -0.023 0.000 0.279 1282 Q C -0.809 175.263 176.000 0.120 0.000 1.024 1282 Q CA 0.116 56.004 55.803 0.142 0.000 0.900 1282 Q CB 0.942 29.738 28.738 0.097 0.000 1.221 1282 Q HN 0.543 nan 8.270 nan 0.000 0.396 1283 S N 1.611 117.384 115.700 0.121 0.000 2.541 1283 S HA 0.182 4.639 4.470 -0.023 0.000 0.283 1283 S C 0.721 175.346 174.600 0.042 0.000 1.196 1283 S CA -0.137 58.115 58.200 0.087 0.000 1.062 1283 S CB 1.165 64.438 63.200 0.122 0.000 1.009 1283 S HN 0.742 nan 8.310 nan 0.000 0.502 1284 S N 3.819 119.519 115.700 0.001 0.000 2.603 1284 S HA 0.129 4.586 4.470 -0.023 0.000 0.220 1284 S C 1.327 175.891 174.600 -0.059 0.000 0.967 1284 S CA 0.014 58.202 58.200 -0.021 0.000 0.920 1284 S CB -0.207 62.974 63.200 -0.032 0.000 0.773 1284 S HN 0.761 nan 8.310 nan 0.000 0.529 1285 R N 0.801 121.233 120.500 -0.113 0.000 2.317 1285 R HA 0.400 4.726 4.340 -0.023 0.000 0.208 1285 R C 0.817 176.991 176.300 -0.210 0.000 0.914 1285 R CA 0.613 56.543 56.100 -0.283 0.000 1.060 1285 R CB 0.181 30.093 30.300 -0.645 0.000 1.015 1285 R HN 0.581 nan 8.270 nan 0.000 0.498 1286 G N -0.654 108.138 108.800 -0.013 0.000 2.369 1286 G HA2 -0.125 3.822 3.960 -0.023 0.000 0.295 1286 G HA3 -0.125 3.822 3.960 -0.023 0.000 0.295 1286 G C -1.096 173.881 174.900 0.127 0.000 1.298 1286 G CA -0.516 44.636 45.100 0.088 0.000 0.940 1286 G HN 0.092 nan 8.290 nan 0.000 0.536 1287 D N 0.227 120.687 120.400 0.100 0.000 2.339 1287 D HA 0.101 4.727 4.640 -0.023 0.000 0.217 1287 D C 1.044 177.380 176.300 0.060 0.000 1.050 1287 D CA 1.015 55.058 54.000 0.072 0.000 0.856 1287 D CB 0.384 41.211 40.800 0.044 0.000 0.922 1287 D HN 0.527 nan 8.370 nan 0.000 0.518 1288 D N -0.638 119.813 120.400 0.084 0.000 2.501 1288 D HA -0.017 4.610 4.640 -0.023 0.000 0.226 1288 D C 0.137 176.357 176.300 -0.132 0.000 1.198 1288 D CA -0.209 53.783 54.000 -0.014 0.000 0.830 1288 D CB -0.104 40.672 40.800 -0.039 0.000 1.014 1288 D HN 0.140 nan 8.370 nan 0.000 0.496 1289 H N -0.073 119.003 119.070 0.010 0.000 2.768 1289 H HA 0.543 5.086 4.556 -0.021 0.000 0.371 1289 H C -0.410 174.935 175.328 0.029 0.000 1.151 1289 H CA -0.591 55.465 56.048 0.014 0.000 1.165 1289 H CB 2.613 32.387 29.762 0.019 0.000 1.722 1289 H HN -0.071 nan 8.280 nan 0.000 0.543 1290 L N 0.591 121.897 121.223 0.138 0.000 2.250 1290 L HA 0.826 5.152 4.340 -0.023 0.000 0.252 1290 L C -0.414 176.537 176.870 0.134 0.000 1.054 1290 L CA -1.035 53.885 54.840 0.134 0.000 0.856 1290 L CB 2.079 44.192 42.059 0.091 0.000 1.443 1290 L HN 0.638 nan 8.230 nan 0.000 0.427 1291 A N 0.489 123.394 122.820 0.142 0.000 2.572 1291 A HA 0.832 5.139 4.320 -0.023 0.000 0.295 1291 A C -1.474 176.208 177.584 0.163 0.000 1.072 1291 A CA -0.382 51.743 52.037 0.146 0.000 0.691 1291 A CB 1.580 20.680 19.000 0.167 0.000 1.291 1291 A HN 0.529 nan 8.150 nan 0.000 0.404 1292 I N 1.249 121.922 120.570 0.171 0.000 2.465 1292 I HA 0.426 4.583 4.170 -0.023 0.000 0.291 1292 I C -0.368 175.935 176.117 0.309 0.000 1.014 1292 I CA -0.271 61.164 61.300 0.224 0.000 1.093 1292 I CB 2.490 40.562 38.000 0.120 0.000 1.267 1292 I HN 0.618 nan 8.210 nan 0.000 0.431 1293 T N 5.968 120.723 114.554 0.335 0.000 2.797 1293 T HA 0.511 4.847 4.350 -0.023 0.000 0.279 1293 T C -1.010 173.933 174.700 0.405 0.000 0.991 1293 T CA -0.465 61.774 62.100 0.232 0.000 0.979 1293 T CB 0.838 69.777 68.868 0.117 0.000 0.943 1293 T HN 0.583 nan 8.240 nan 0.000 0.444 1294 W N 2.018 123.388 121.300 0.117 0.000 3.031 1294 W HA 0.654 5.301 4.660 -0.021 0.000 0.337 1294 W C -1.534 175.113 176.519 0.214 0.000 1.187 1294 W CA -1.386 56.081 57.345 0.202 0.000 1.166 1294 W CB 1.279 30.837 29.460 0.163 0.000 1.437 1294 W HN 0.494 nan 8.180 nan 0.000 0.551 1295 K N 1.865 122.457 120.400 0.321 0.000 2.234 1295 K HA 0.360 4.666 4.320 -0.023 0.000 0.277 1295 K C -0.034 176.479 176.600 -0.146 0.000 1.038 1295 K CA -0.431 55.885 56.287 0.050 0.000 0.888 1295 K CB 1.360 33.966 32.500 0.178 0.000 1.091 1295 K HN 0.459 nan 8.250 nan 0.000 0.467 1296 L N 2.546 123.488 121.223 -0.468 0.000 2.253 1296 L HA 0.243 4.570 4.340 -0.023 0.000 0.205 1296 L C 0.603 177.352 176.870 -0.201 0.000 1.078 1296 L CA 0.957 55.562 54.840 -0.392 0.000 0.805 1296 L CB 0.105 41.833 42.059 -0.552 0.000 0.963 1296 L HN 0.758 nan 8.230 nan 0.000 0.459 1297 D N -2.262 117.981 120.400 -0.263 0.000 2.809 1297 D HA 0.044 4.670 4.640 -0.023 0.000 0.336 1297 D C -1.179 174.985 176.300 -0.225 0.000 1.367 1297 D CA -0.653 53.256 54.000 -0.152 0.000 0.815 1297 D CB 1.193 41.964 40.800 -0.049 0.000 1.381 1297 D HN -0.211 nan 8.370 nan 0.000 0.471 1298 K N 1.015 121.347 120.400 -0.112 0.000 2.440 1298 K HA -0.051 4.255 4.320 -0.023 0.000 0.275 1298 K C -0.508 175.977 176.600 -0.191 0.000 1.082 1298 K CA 0.737 56.953 56.287 -0.119 0.000 1.135 1298 K CB -0.021 32.450 32.500 -0.049 0.000 0.864 1298 K HN 0.296 nan 8.250 nan 0.000 0.479 1299 D N 1.458 121.700 120.400 -0.264 0.000 2.882 1299 D HA -0.237 4.390 4.640 -0.023 0.000 0.229 1299 D C -0.740 175.288 176.300 -0.453 0.000 1.167 1299 D CA 0.983 54.848 54.000 -0.225 0.000 0.759 1299 D CB -0.751 40.047 40.800 -0.005 0.000 1.088 1299 D HN 0.313 nan 8.370 nan 0.000 0.425 1300 L N 0.475 121.176 121.223 -0.869 0.000 2.342 1300 L HA 0.520 4.846 4.340 -0.023 0.000 0.276 1300 L C -1.227 175.091 176.870 -0.920 0.000 0.997 1300 L CA -0.529 53.944 54.840 -0.611 0.000 0.838 1300 L CB 0.840 42.725 42.059 -0.291 0.000 1.224 1300 L HN -0.113 nan 8.230 nan 0.000 0.416 1301 F N 2.501 122.333 119.950 -0.197 0.000 2.576 1301 F HA 0.597 5.110 4.527 -0.023 0.000 0.313 1301 F C -0.084 175.463 175.800 -0.421 0.000 1.078 1301 F CA -0.628 57.166 58.000 -0.343 0.000 0.921 1301 F CB 1.897 40.731 39.000 -0.278 0.000 1.232 1301 F HN 0.404 nan 8.300 nan 0.000 0.459 1302 Q N 2.286 121.808 119.800 -0.463 0.000 2.312 1302 Q HA 0.368 4.694 4.340 -0.023 0.000 0.263 1302 Q C -1.549 174.292 176.000 -0.265 0.000 0.995 1302 Q CA -0.726 54.869 55.803 -0.347 0.000 0.853 1302 Q CB 1.266 29.745 28.738 -0.431 0.000 1.300 1302 Q HN 0.683 nan 8.270 nan 0.000 0.448 1303 H N 2.444 121.583 119.070 0.116 0.000 2.476 1303 H HA 0.381 4.923 4.556 -0.023 0.000 0.328 1303 H C -0.940 174.497 175.328 0.182 0.000 1.073 1303 H CA -0.503 55.641 56.048 0.160 0.000 1.229 1303 H CB 1.593 31.421 29.762 0.109 0.000 1.432 1303 H HN 0.327 nan 8.280 nan 0.000 0.477 1304 V N 3.424 123.516 119.914 0.297 0.000 2.409 1304 V HA 0.035 4.141 4.120 -0.023 0.000 0.291 1304 V C 0.176 176.346 176.094 0.126 0.000 1.020 1304 V CA -0.817 61.610 62.300 0.212 0.000 0.848 1304 V CB 1.862 33.817 31.823 0.220 0.000 0.990 1304 V HN 0.733 nan 8.190 nan 0.000 0.430 1305 D N 3.937 124.395 120.400 0.097 0.000 2.256 1305 D HA 0.507 5.133 4.640 -0.023 0.000 0.250 1305 D C -0.599 175.719 176.300 0.030 0.000 1.093 1305 D CA -0.122 53.937 54.000 0.099 0.000 0.882 1305 D CB 0.992 41.872 40.800 0.134 0.000 1.185 1305 D HN 0.469 nan 8.370 nan 0.000 0.437 1306 I N 3.076 123.673 120.570 0.046 0.000 2.382 1306 I HA 0.204 4.361 4.170 -0.023 0.000 0.286 1306 I C -0.455 175.626 176.117 -0.060 0.000 1.002 1306 I CA -0.888 60.387 61.300 -0.042 0.000 1.135 1306 I CB 1.686 39.641 38.000 -0.075 0.000 1.288 1306 I HN 0.373 nan 8.210 nan 0.000 0.448 1307 Q N 6.162 125.877 119.800 -0.142 0.000 2.256 1307 Q HA 0.309 4.635 4.340 -0.023 0.000 0.254 1307 Q C -0.879 174.983 176.000 -0.231 0.000 0.916 1307 Q CA -0.206 55.391 55.803 -0.342 0.000 0.932 1307 Q CB 1.143 29.724 28.738 -0.262 0.000 1.207 1307 Q HN 0.494 nan 8.270 nan 0.000 0.426 1308 E N 3.486 123.534 120.200 -0.253 0.000 2.266 1308 E HA 0.464 4.801 4.350 -0.023 0.000 0.277 1308 E C -0.699 175.830 176.600 -0.118 0.000 1.018 1308 E CA -0.448 55.867 56.400 -0.142 0.000 0.840 1308 E CB 1.130 30.765 29.700 -0.109 0.000 1.082 1308 E HN 0.550 nan 8.360 nan 0.000 0.395 1309 L N 1.081 122.258 121.223 -0.078 0.000 2.309 1309 L HA 0.365 4.692 4.340 -0.023 0.000 0.261 1309 L C -0.015 176.831 176.870 -0.039 0.000 1.021 1309 L CA -0.894 53.912 54.840 -0.058 0.000 0.823 1309 L CB 1.503 43.530 42.059 -0.052 0.000 1.366 1309 L HN 0.629 nan 8.230 nan 0.000 0.423 1310 E N -0.282 119.900 120.200 -0.030 0.000 2.297 1310 E HA -0.201 4.135 4.350 -0.023 0.000 0.228 1310 E C -0.867 175.720 176.600 -0.021 0.000 1.213 1310 E CA 0.418 56.806 56.400 -0.021 0.000 0.712 1310 E CB -1.271 28.421 29.700 -0.014 0.000 1.202 1310 E HN 0.466 nan 8.360 nan 0.000 0.376 1311 K N 0.573 120.959 120.400 -0.025 0.000 2.249 1311 K HA 0.129 4.436 4.320 -0.023 0.000 0.280 1311 K C 1.154 177.743 176.600 -0.018 0.000 1.033 1311 K CA -0.140 56.133 56.287 -0.024 0.000 0.946 1311 K CB 0.900 33.384 32.500 -0.027 0.000 1.005 1311 K HN 0.187 nan 8.250 nan 0.000 0.469 1312 E N 2.168 122.358 120.200 -0.017 0.000 2.150 1312 E HA -0.180 4.156 4.350 -0.023 0.000 0.193 1312 E C -0.361 176.232 176.600 -0.013 0.000 0.985 1312 E CA 1.170 57.561 56.400 -0.014 0.000 0.814 1312 E CB 0.234 29.925 29.700 -0.015 0.000 0.752 1312 E HN 0.701 nan 8.360 nan 0.000 0.466 1313 N N -3.095 115.596 118.700 -0.014 0.000 2.927 1313 N HA 0.176 4.902 4.740 -0.023 0.000 0.248 1313 N C -2.579 172.925 175.510 -0.011 0.000 1.443 1313 N CA -1.234 51.809 53.050 -0.011 0.000 0.870 1313 N CB 0.924 39.404 38.487 -0.010 0.000 1.444 1313 N HN -0.376 nan 8.380 nan 0.000 0.519 1314 P HA -0.084 nan 4.420 nan 0.000 0.217 1314 P C 0.619 177.915 177.300 -0.006 0.000 1.148 1314 P CA 1.239 64.337 63.100 -0.003 0.000 0.828 1314 P CB 0.204 31.905 31.700 0.002 0.000 0.783 1315 L N -2.742 118.475 121.223 -0.010 0.000 2.592 1315 L HA 0.217 4.544 4.340 -0.023 0.000 0.227 1315 L C 1.035 177.889 176.870 -0.027 0.000 1.127 1315 L CA -0.480 54.351 54.840 -0.015 0.000 0.884 1315 L CB -0.309 41.742 42.059 -0.013 0.000 1.065 1315 L HN -0.130 nan 8.230 nan 0.000 0.457 1316 A N 0.557 123.360 122.820 -0.027 0.000 2.304 1316 A HA 0.442 4.748 4.320 -0.023 0.000 0.301 1316 A C -0.527 177.032 177.584 -0.041 0.000 1.132 1316 A CA -0.539 51.478 52.037 -0.034 0.000 0.819 1316 A CB 0.705 19.689 19.000 -0.027 0.000 1.094 1316 A HN 0.072 nan 8.150 nan 0.000 0.492 1317 L N 2.553 123.746 121.223 -0.051 0.000 2.462 1317 L HA 0.445 4.771 4.340 -0.023 0.000 0.272 1317 L C 1.002 177.849 176.870 -0.039 0.000 1.166 1317 L CA 0.636 55.444 54.840 -0.054 0.000 0.880 1317 L CB 0.113 42.134 42.059 -0.062 0.000 1.142 1317 L HN 0.792 nan 8.230 nan 0.000 0.473 1318 G N 4.147 112.922 108.800 -0.040 0.000 2.414 1318 G HA2 0.024 3.970 3.960 -0.023 0.000 0.236 1318 G HA3 0.024 3.970 3.960 -0.023 0.000 0.236 1318 G C 0.553 175.442 174.900 -0.017 0.000 1.293 1318 G CA -0.370 44.710 45.100 -0.033 0.000 0.869 1318 G HN 0.885 nan 8.290 nan 0.000 0.556 1319 K N -0.103 120.293 120.400 -0.007 0.000 2.288 1319 K HA 0.051 4.357 4.320 -0.023 0.000 0.201 1319 K C 0.321 176.942 176.600 0.036 0.000 1.048 1319 K CA 0.509 56.806 56.287 0.016 0.000 0.956 1319 K CB 0.169 32.679 32.500 0.016 0.000 0.746 1319 K HN 0.249 nan 8.250 nan 0.000 0.461 1320 V N 1.969 121.886 119.914 0.005 0.000 2.638 1320 V HA 0.335 4.442 4.120 -0.023 0.000 0.306 1320 V C -0.801 175.277 176.094 -0.028 0.000 1.052 1320 V CA -0.828 61.466 62.300 -0.010 0.000 0.885 1320 V CB 1.967 33.771 31.823 -0.031 0.000 0.999 1320 V HN 0.038 nan 8.190 nan 0.000 0.424 1321 L N 4.865 126.079 121.223 -0.015 0.000 2.341 1321 L HA 0.727 5.053 4.340 -0.023 0.000 0.278 1321 L C -0.816 176.061 176.870 0.012 0.000 1.005 1321 L CA -0.902 53.924 54.840 -0.023 0.000 0.818 1321 L CB 2.153 44.194 42.059 -0.029 0.000 1.259 1321 L HN 0.338 nan 8.230 nan 0.000 0.418 1322 V N 3.782 123.675 119.914 -0.035 0.000 2.417 1322 V HA 0.491 4.597 4.120 -0.023 0.000 0.291 1322 V C -0.183 175.881 176.094 -0.051 0.000 1.024 1322 V CA -0.616 61.668 62.300 -0.026 0.000 0.861 1322 V CB 2.120 33.908 31.823 -0.058 0.000 0.985 1322 V HN 0.449 nan 8.190 nan 0.000 0.436 1323 V N 3.604 123.498 119.914 -0.032 0.000 2.483 1323 V HA 0.432 4.539 4.120 -0.023 0.000 0.297 1323 V C 0.266 176.299 176.094 -0.102 0.000 1.027 1323 V CA -0.748 61.430 62.300 -0.204 0.000 0.855 1323 V CB 1.336 32.765 31.823 -0.657 0.000 0.995 1323 V HN 1.022 nan 8.190 nan 0.000 0.424 1324 E N 3.614 123.793 120.200 -0.036 0.000 2.199 1324 E HA -0.307 4.029 4.350 -0.023 0.000 0.208 1324 E C 1.284 177.934 176.600 0.084 0.000 1.310 1324 E CA 0.667 57.108 56.400 0.069 0.000 0.709 1324 E CB -1.172 28.642 29.700 0.190 0.000 1.127 1324 E HN 1.527 nan 8.360 nan 0.000 0.354 1325 G N -0.089 108.728 108.800 0.029 0.000 2.199 1325 G HA2 -0.379 3.567 3.960 -0.023 0.000 0.254 1325 G HA3 -0.379 3.567 3.960 -0.023 0.000 0.254 1325 G C 0.145 175.034 174.900 -0.019 0.000 0.982 1325 G CA 0.617 45.724 45.100 0.012 0.000 0.632 1325 G HN 0.376 nan 8.290 nan 0.000 0.529 1326 Q N 0.663 120.446 119.800 -0.028 0.000 2.271 1326 Q HA 0.728 5.054 4.340 -0.023 0.000 0.258 1326 Q C 0.339 176.137 176.000 -0.337 0.000 0.936 1326 Q CA -0.639 55.059 55.803 -0.175 0.000 0.909 1326 Q CB 0.607 29.244 28.738 -0.167 0.000 1.253 1326 Q HN 0.454 nan 8.270 nan 0.000 0.440 1327 R N 2.662 122.909 120.500 -0.422 0.000 2.410 1327 R HA 0.487 4.813 4.340 -0.023 0.000 0.288 1327 R C -0.853 175.022 176.300 -0.709 0.000 1.051 1327 R CA -0.059 55.801 56.100 -0.399 0.000 1.021 1327 R CB 0.839 30.983 30.300 -0.261 0.000 1.032 1327 R HN 0.595 nan 8.270 nan 0.000 0.481 1328 Y N -0.501 119.660 120.300 -0.231 0.000 2.581 1328 Y HA 0.258 4.793 4.550 -0.026 0.000 0.345 1328 Y C 1.065 176.805 175.900 -0.268 0.000 1.036 1328 Y CA -0.951 56.988 58.100 -0.269 0.000 1.042 1328 Y CB 1.438 39.791 38.460 -0.178 0.000 1.289 1328 Y HN 0.550 nan 8.280 nan 0.000 0.471 1329 H N 0.312 119.451 119.070 0.114 0.000 2.448 1329 H HA 0.074 4.625 4.556 -0.008 0.000 0.292 1329 H C -0.553 174.795 175.328 0.033 0.000 1.035 1329 H CA 1.582 57.658 56.048 0.047 0.000 1.349 1329 H CB 0.258 30.039 29.762 0.031 0.000 1.425 1329 H HN 0.823 nan 8.280 nan 0.000 0.539 1330 D N -2.145 118.345 120.400 0.150 0.000 2.692 1330 D HA 0.106 4.732 4.640 -0.023 0.000 0.290 1330 D C 0.564 176.867 176.300 0.006 0.000 1.281 1330 D CA -0.695 53.347 54.000 0.070 0.000 0.804 1330 D CB 0.541 41.391 40.800 0.083 0.000 1.331 1330 D HN -0.158 nan 8.370 nan 0.000 0.432 1331 L N -0.194 121.021 121.223 -0.012 0.000 2.093 1331 L HA -0.044 4.283 4.340 -0.023 0.000 0.208 1331 L C 1.312 178.150 176.870 -0.053 0.000 1.085 1331 L CA 1.248 56.036 54.840 -0.086 0.000 0.755 1331 L CB -0.390 41.594 42.059 -0.125 0.000 0.904 1331 L HN 0.475 nan 8.230 nan 0.000 0.435 1332 D N -0.397 120.047 120.400 0.072 0.000 2.144 1332 D HA -0.227 4.399 4.640 -0.023 0.000 0.199 1332 D C 2.111 178.420 176.300 0.014 0.000 0.984 1332 D CA 1.040 55.100 54.000 0.100 0.000 0.834 1332 D CB 0.007 40.885 40.800 0.129 0.000 0.955 1332 D HN 0.399 nan 8.370 nan 0.000 0.465 1333 Q N 0.261 120.069 119.800 0.013 0.000 2.119 1333 Q HA -0.101 4.225 4.340 -0.023 0.000 0.201 1333 Q C 2.372 178.298 176.000 -0.123 0.000 0.972 1333 Q CA 0.708 56.524 55.803 0.023 0.000 0.847 1333 Q CB 0.009 28.830 28.738 0.138 0.000 0.903 1333 Q HN 0.279 nan 8.270 nan 0.000 0.433 1334 I N 0.489 120.871 120.570 -0.312 0.000 2.226 1334 I HA -0.320 3.837 4.170 -0.023 0.000 0.245 1334 I C 2.167 178.051 176.117 -0.388 0.000 1.100 1334 I CA 1.068 61.996 61.300 -0.620 0.000 1.374 1334 I CB -0.237 37.375 38.000 -0.646 0.000 1.057 1334 I HN 0.262 nan 8.210 nan 0.000 0.413 1335 I N -0.109 120.281 120.570 -0.299 0.000 2.208 1335 I HA -0.272 3.884 4.170 -0.023 0.000 0.245 1335 I C 2.455 178.433 176.117 -0.231 0.000 1.097 1335 I CA 1.280 62.386 61.300 -0.324 0.000 1.363 1335 I CB -0.380 37.476 38.000 -0.240 0.000 1.051 1335 I HN 0.018 nan 8.210 nan 0.000 0.413 1336 V N 0.321 120.157 119.914 -0.130 0.000 2.323 1336 V HA -0.207 3.900 4.120 -0.023 0.000 0.244 1336 V C 2.183 178.233 176.094 -0.073 0.000 1.041 1336 V CA 1.863 64.115 62.300 -0.080 0.000 1.025 1336 V CB -0.510 31.300 31.823 -0.021 0.000 0.656 1336 V HN 0.420 nan 8.190 nan 0.000 0.451 1337 E N -1.884 118.289 120.200 -0.044 0.000 2.276 1337 E HA -0.046 4.290 4.350 -0.023 0.000 0.193 1337 E C 1.820 178.442 176.600 0.037 0.000 0.983 1337 E CA 0.689 57.115 56.400 0.044 0.000 0.861 1337 E CB 0.131 29.950 29.700 0.198 0.000 0.817 1337 E HN 0.721 nan 8.360 nan 0.000 0.485 1338 Y N 0.493 120.645 120.300 -0.247 0.000 2.259 1338 Y HA 0.024 4.560 4.550 -0.023 0.000 0.285 1338 Y C 2.004 177.697 175.900 -0.345 0.000 1.130 1338 Y CA 0.397 58.304 58.100 -0.322 0.000 1.144 1338 Y CB -0.219 37.877 38.460 -0.606 0.000 1.093 1338 Y HN -0.050 nan 8.280 nan 0.000 0.507 1339 L N 1.055 122.092 121.223 -0.310 0.000 2.027 1339 L HA -0.181 4.146 4.340 -0.023 0.000 0.206 1339 L C 2.168 178.700 176.870 -0.564 0.000 1.074 1339 L CA 1.982 56.482 54.840 -0.566 0.000 0.745 1339 L CB -0.928 40.743 42.059 -0.646 0.000 0.898 1339 L HN 0.381 nan 8.230 nan 0.000 0.433 1340 Q N -0.855 118.715 119.800 -0.384 0.000 2.226 1340 Q HA -0.188 4.139 4.340 -0.023 0.000 0.204 1340 Q C 1.973 177.820 176.000 -0.254 0.000 0.975 1340 Q CA 1.305 56.941 55.803 -0.278 0.000 0.866 1340 Q CB -0.145 28.489 28.738 -0.174 0.000 0.915 1340 Q HN 0.551 nan 8.270 nan 0.000 0.440 1341 N N 0.696 119.236 118.700 -0.266 0.000 2.080 1341 N HA -0.133 4.593 4.740 -0.023 0.000 0.189 1341 N C 1.478 176.811 175.510 -0.295 0.000 1.036 1341 N CA 1.087 53.997 53.050 -0.233 0.000 0.846 1341 N CB -0.037 38.339 38.487 -0.185 0.000 1.015 1341 N HN 0.136 nan 8.380 nan 0.000 0.423 1342 K N 0.717 120.856 120.400 -0.436 0.000 2.063 1342 K HA -0.052 4.255 4.320 -0.023 0.000 0.208 1342 K C 2.093 178.505 176.600 -0.314 0.000 1.048 1342 K CA 0.959 56.987 56.287 -0.431 0.000 0.928 1342 K CB -0.097 32.012 32.500 -0.651 0.000 0.713 1342 K HN 0.132 nan 8.250 nan 0.000 0.442 1343 I N 0.183 120.505 120.570 -0.413 0.000 2.226 1343 I HA -0.285 3.872 4.170 -0.023 0.000 0.245 1343 I C 2.642 178.712 176.117 -0.078 0.000 1.100 1343 I CA 1.046 62.224 61.300 -0.203 0.000 1.374 1343 I CB -0.257 37.612 38.000 -0.217 0.000 1.057 1343 I HN 0.192 nan 8.210 nan 0.000 0.413 1344 R N 1.194 121.625 120.500 -0.115 0.000 2.091 1344 R HA -0.176 4.151 4.340 -0.023 0.000 0.238 1344 R C 2.330 178.607 176.300 -0.039 0.000 1.136 1344 R CA 1.548 57.608 56.100 -0.067 0.000 0.959 1344 R CB -0.212 30.040 30.300 -0.079 0.000 0.856 1344 R HN 0.326 nan 8.270 nan 0.000 0.437 1345 L N 0.522 121.698 121.223 -0.079 0.000 2.093 1345 L HA -0.174 4.152 4.340 -0.023 0.000 0.208 1345 L C 2.428 179.369 176.870 0.119 0.000 1.085 1345 L CA 0.428 55.238 54.840 -0.051 0.000 0.755 1345 L CB -0.418 41.424 42.059 -0.362 0.000 0.904 1345 L HN 0.254 nan 8.230 nan 0.000 0.435 1346 L N 0.112 121.405 121.223 0.117 0.000 2.017 1346 L HA -0.204 4.122 4.340 -0.023 0.000 0.208 1346 L C 2.246 179.169 176.870 0.089 0.000 1.073 1346 L CA 1.846 56.816 54.840 0.216 0.000 0.745 1346 L CB -0.829 41.399 42.059 0.282 0.000 0.894 1346 L HN 0.248 nan 8.230 nan 0.000 0.432 1347 N N -0.192 118.535 118.700 0.044 0.000 2.188 1347 N HA -0.214 4.513 4.740 -0.023 0.000 0.184 1347 N C 1.789 177.274 175.510 -0.040 0.000 1.018 1347 N CA 1.359 54.402 53.050 -0.012 0.000 0.858 1347 N CB -0.127 38.360 38.487 -0.001 0.000 0.989 1347 N HN 0.578 nan 8.380 nan 0.000 0.426 1348 E N 0.430 120.630 120.200 -0.000 0.000 2.058 1348 E HA -0.182 4.154 4.350 -0.023 0.000 0.194 1348 E C 1.874 178.407 176.600 -0.112 0.000 0.997 1348 E CA 0.834 57.228 56.400 -0.010 0.000 0.801 1348 E CB -0.007 29.742 29.700 0.081 0.000 0.746 1348 E HN 0.078 nan 8.360 nan 0.000 0.450 1349 L N 0.789 121.909 121.223 -0.173 0.000 2.027 1349 L HA -0.126 4.200 4.340 -0.023 0.000 0.206 1349 L C 2.628 179.257 176.870 -0.402 0.000 1.074 1349 L CA 2.542 57.111 54.840 -0.452 0.000 0.745 1349 L CB -1.005 40.556 42.059 -0.830 0.000 0.898 1349 L HN 0.324 nan 8.230 nan 0.000 0.433 1350 T N -4.703 109.563 114.554 -0.480 0.000 2.962 1350 T HA -0.072 4.265 4.350 -0.023 0.000 0.270 1350 T C 1.760 176.227 174.700 -0.388 0.000 1.088 1350 T CA 1.269 62.815 62.100 -0.924 0.000 1.127 1350 T CB -0.530 67.830 68.868 -0.845 0.000 0.883 1350 T HN 0.284 nan 8.240 nan 0.000 0.493 1351 S N 1.276 116.864 115.700 -0.186 0.000 2.562 1351 S HA 0.128 4.584 4.470 -0.023 0.000 0.221 1351 S C 0.863 175.455 174.600 -0.013 0.000 0.975 1351 S CA -0.417 57.744 58.200 -0.066 0.000 0.918 1351 S CB -0.466 62.705 63.200 -0.049 0.000 0.772 1351 S HN 0.626 nan 8.310 nan 0.000 0.531 1352 N N 2.146 120.838 118.700 -0.012 0.000 2.508 1352 N HA -0.032 4.694 4.740 -0.023 0.000 0.264 1352 N C 1.067 176.638 175.510 0.102 0.000 1.216 1352 N CA 0.130 53.198 53.050 0.030 0.000 0.943 1352 N CB 0.832 39.316 38.487 -0.006 0.000 1.113 1352 N HN 0.434 nan 8.380 nan 0.000 0.447 1353 E N 2.231 122.474 120.200 0.070 0.000 2.265 1353 E HA -0.161 4.175 4.350 -0.023 0.000 0.196 1353 E C 0.418 177.071 176.600 0.089 0.000 0.996 1353 E CA 1.172 57.611 56.400 0.065 0.000 0.832 1353 E CB 0.006 29.728 29.700 0.037 0.000 0.756 1353 E HN 0.512 nan 8.360 nan 0.000 0.491 1354 K N 0.257 120.736 120.400 0.132 0.000 2.387 1354 K HA 0.114 4.420 4.320 -0.023 0.000 0.198 1354 K C -0.329 176.455 176.600 0.307 0.000 1.022 1354 K CA -0.363 56.035 56.287 0.185 0.000 1.128 1354 K CB 0.097 32.594 32.500 -0.006 0.000 0.853 1354 K HN 0.076 nan 8.250 nan 0.000 0.523 1355 F N 2.584 122.613 119.950 0.131 0.000 2.438 1355 F HA 0.163 4.677 4.527 -0.022 0.000 0.356 1355 F C -0.094 175.708 175.800 0.003 0.000 1.099 1355 F CA -0.488 57.589 58.000 0.127 0.000 1.185 1355 F CB 0.582 39.633 39.000 0.084 0.000 1.115 1355 F HN -0.340 nan 8.300 nan 0.000 0.526 1356 K N 5.696 125.568 120.400 -0.881 0.000 2.274 1356 K HA 0.562 4.868 4.320 -0.023 0.000 0.262 1356 K C -0.491 175.571 176.600 -0.897 0.000 0.961 1356 K CA -0.612 55.220 56.287 -0.759 0.000 0.833 1356 K CB 1.655 33.755 32.500 -0.667 0.000 1.102 1356 K HN 0.728 nan 8.250 nan 0.000 0.436 1357 A N 1.427 124.008 122.820 -0.399 0.000 2.351 1357 A HA 0.730 5.036 4.320 -0.023 0.000 0.257 1357 A C 0.516 178.042 177.584 -0.096 0.000 1.087 1357 A CA 0.662 52.642 52.037 -0.095 0.000 0.798 1357 A CB 0.192 19.246 19.000 0.090 0.000 1.033 1357 A HN 0.804 nan 8.150 nan 0.000 0.488 1358 G N -0.353 108.475 108.800 0.047 0.000 2.440 1358 G HA2 0.429 4.375 3.960 -0.023 0.000 0.684 1358 G HA3 0.429 4.375 3.960 -0.023 0.000 0.684 1358 G C -0.179 174.796 174.900 0.126 0.000 1.309 1358 G CA -0.017 45.097 45.100 0.024 0.000 0.931 1358 G HN 2.021 nan 8.290 nan 0.000 0.612 1359 T N -1.548 113.053 114.554 0.078 0.000 2.788 1359 T HA 0.538 4.874 4.350 -0.023 0.000 0.280 1359 T C 1.614 176.366 174.700 0.087 0.000 0.984 1359 T CA 0.604 62.788 62.100 0.140 0.000 0.972 1359 T CB 1.648 70.543 68.868 0.045 0.000 1.039 1359 T HN 0.952 nan 8.240 nan 0.000 0.530 1360 K N 0.585 121.022 120.400 0.061 0.000 2.044 1360 K HA -0.165 4.141 4.320 -0.023 0.000 0.210 1360 K C 2.237 178.776 176.600 -0.102 0.000 1.049 1360 K CA 1.570 57.766 56.287 -0.152 0.000 0.927 1360 K CB -0.204 32.041 32.500 -0.425 0.000 0.713 1360 K HN 0.600 nan 8.250 nan 0.000 0.443 1361 K N 0.387 120.751 120.400 -0.060 0.000 2.063 1361 K HA -0.169 4.137 4.320 -0.023 0.000 0.208 1361 K C 2.085 178.674 176.600 -0.019 0.000 1.048 1361 K CA 1.886 58.147 56.287 -0.043 0.000 0.928 1361 K CB -0.050 32.432 32.500 -0.030 0.000 0.713 1361 K HN 0.319 nan 8.250 nan 0.000 0.442 1362 E N 0.279 120.473 120.200 -0.009 0.000 2.077 1362 E HA -0.153 4.184 4.350 -0.023 0.000 0.193 1362 E C 2.002 178.616 176.600 0.024 0.000 0.989 1362 E CA 1.151 57.554 56.400 0.006 0.000 0.800 1362 E CB 0.073 29.768 29.700 -0.009 0.000 0.746 1362 E HN 0.046 nan 8.360 nan 0.000 0.452 1363 V N 0.736 120.646 119.914 -0.006 0.000 2.453 1363 V HA -0.176 3.931 4.120 -0.023 0.000 0.247 1363 V C 2.284 178.424 176.094 0.077 0.000 1.048 1363 V CA 0.941 63.242 62.300 0.002 0.000 1.049 1363 V CB -0.115 31.684 31.823 -0.040 0.000 0.672 1363 V HN 0.118 nan 8.190 nan 0.000 0.457 1364 V N 0.238 120.163 119.914 0.019 0.000 2.332 1364 V HA -0.320 3.787 4.120 -0.023 0.000 0.248 1364 V C 2.448 178.567 176.094 0.041 0.000 1.055 1364 V CA 2.496 64.802 62.300 0.009 0.000 1.038 1364 V CB -0.623 31.172 31.823 -0.048 0.000 0.651 1364 V HN 0.564 nan 8.190 nan 0.000 0.450 1365 K N -0.700 119.725 120.400 0.043 0.000 2.097 1365 K HA -0.212 4.095 4.320 -0.023 0.000 0.206 1365 K C 2.122 178.768 176.600 0.078 0.000 1.049 1365 K CA 1.749 58.060 56.287 0.040 0.000 0.933 1365 K CB -0.286 32.230 32.500 0.027 0.000 0.717 1365 K HN 0.407 nan 8.250 nan 0.000 0.442 1366 F N 1.373 121.319 119.950 -0.008 0.000 2.171 1366 F HA -0.153 4.361 4.527 -0.022 0.000 0.300 1366 F C 1.732 177.593 175.800 0.102 0.000 1.090 1366 F CA 1.389 59.396 58.000 0.012 0.000 1.293 1366 F CB 0.039 38.992 39.000 -0.078 0.000 1.013 1366 F HN -0.019 nan 8.300 nan 0.000 0.486 1367 I N -0.074 120.682 120.570 0.310 0.000 2.286 1367 I HA -0.232 3.924 4.170 -0.023 0.000 0.245 1367 I C 2.215 178.411 176.117 0.132 0.000 1.104 1367 I CA 1.300 62.757 61.300 0.263 0.000 1.397 1367 I CB -0.517 37.612 38.000 0.215 0.000 1.072 1367 I HN 0.152 nan 8.210 nan 0.000 0.417 1368 E N 0.942 121.176 120.200 0.056 0.000 2.038 1368 E HA -0.258 4.079 4.350 -0.023 0.000 0.195 1368 E C 1.762 178.352 176.600 -0.017 0.000 1.000 1368 E CA 1.683 58.087 56.400 0.006 0.000 0.803 1368 E CB -0.128 29.561 29.700 -0.018 0.000 0.750 1368 E HN 0.436 nan 8.360 nan 0.000 0.448 1369 D N -0.002 120.367 120.400 -0.051 0.000 2.104 1369 D HA -0.194 4.432 4.640 -0.023 0.000 0.194 1369 D C 1.769 178.001 176.300 -0.114 0.000 0.994 1369 D CA 1.047 54.984 54.000 -0.105 0.000 0.830 1369 D CB -0.522 40.179 40.800 -0.164 0.000 0.959 1369 D HN 0.219 nan 8.370 nan 0.000 0.452 1370 Y N 1.225 121.379 120.300 -0.243 0.000 2.181 1370 Y HA -0.235 4.301 4.550 -0.022 0.000 0.288 1370 Y C 2.556 178.406 175.900 -0.084 0.000 1.146 1370 Y CA 1.866 59.854 58.100 -0.187 0.000 1.164 1370 Y CB -0.302 38.073 38.460 -0.141 0.000 0.982 1370 Y HN -0.112 nan 8.280 nan 0.000 0.515 1371 S N -0.347 115.383 115.700 0.049 0.000 2.399 1371 S HA -0.220 4.237 4.470 -0.023 0.000 0.231 1371 S C 2.066 176.597 174.600 -0.115 0.000 1.022 1371 S CA 1.585 59.774 58.200 -0.019 0.000 0.983 1371 S CB -0.370 62.855 63.200 0.043 0.000 0.803 1371 S HN 0.449 nan 8.310 nan 0.000 0.480 1372 K N 0.663 120.998 120.400 -0.109 0.000 2.032 1372 K HA -0.024 4.283 4.320 -0.023 0.000 0.209 1372 K C 1.852 178.365 176.600 -0.145 0.000 1.048 1372 K CA 1.806 58.028 56.287 -0.108 0.000 0.927 1372 K CB -0.575 31.868 32.500 -0.094 0.000 0.712 1372 K HN 0.278 nan 8.250 nan 0.000 0.441 1373 V N 0.560 120.347 119.914 -0.212 0.000 2.453 1373 V HA -0.130 3.977 4.120 -0.023 0.000 0.247 1373 V C 0.044 175.977 176.094 -0.269 0.000 1.048 1373 V CA 1.470 63.632 62.300 -0.230 0.000 1.049 1373 V CB -0.534 31.132 31.823 -0.261 0.000 0.672 1373 V HN 0.333 nan 8.190 nan 0.000 0.457 1374 N N -0.007 118.452 118.700 -0.402 0.000 3.012 1374 N HA 0.272 4.999 4.740 -0.023 0.000 0.270 1374 N C -2.372 173.023 175.510 -0.193 0.000 1.469 1374 N CA -1.061 51.785 53.050 -0.341 0.000 0.928 1374 N CB 1.275 39.428 38.487 -0.557 0.000 1.219 1374 N HN 0.211 nan 8.380 nan 0.000 0.492 1375 P HA -0.090 nan 4.420 nan 0.000 0.225 1375 P C 0.659 177.941 177.300 -0.030 0.000 1.148 1375 P CA 1.058 64.120 63.100 -0.064 0.000 0.779 1375 P CB 0.381 32.047 31.700 -0.057 0.000 0.780 1376 K N -1.440 118.943 120.400 -0.029 0.000 2.353 1376 K HA 0.100 4.407 4.320 -0.023 0.000 0.195 1376 K C 0.371 176.984 176.600 0.022 0.000 1.031 1376 K CA 0.282 56.567 56.287 -0.003 0.000 1.079 1376 K CB 0.352 32.847 32.500 -0.008 0.000 0.857 1376 K HN -0.057 nan 8.250 nan 0.000 0.535 1377 K N 1.435 121.856 120.400 0.036 0.000 2.185 1377 K HA 0.187 4.493 4.320 -0.023 0.000 0.269 1377 K C -0.212 176.480 176.600 0.153 0.000 0.987 1377 K CA -0.240 56.106 56.287 0.098 0.000 0.865 1377 K CB 1.724 34.308 32.500 0.140 0.000 1.090 1377 K HN 0.071 nan 8.250 nan 0.000 0.450 1378 S N 0.837 116.614 115.700 0.130 0.000 2.585 1378 S HA 0.389 4.846 4.470 -0.023 0.000 0.273 1378 S C 0.180 174.870 174.600 0.149 0.000 1.339 1378 S CA -0.735 57.550 58.200 0.142 0.000 1.028 1378 S CB 1.291 64.557 63.200 0.110 0.000 0.906 1378 S HN 0.369 nan 8.310 nan 0.000 0.528 1379 V N 2.808 122.794 119.914 0.120 0.000 3.087 1379 V HA 0.821 4.928 4.120 -0.023 0.000 0.306 1379 V C -1.994 174.073 176.094 -0.044 0.000 1.187 1379 V CA -0.871 61.366 62.300 -0.105 0.000 0.999 1379 V CB 2.084 33.731 31.823 -0.293 0.000 1.049 1379 V HN 1.156 nan 8.190 nan 0.000 0.431 1380 Y N 3.601 123.586 120.300 -0.524 0.000 2.552 1380 Y HA 0.854 5.390 4.550 -0.023 0.000 0.337 1380 Y C -2.218 173.149 175.900 -0.889 0.000 1.094 1380 Y CA -1.217 56.565 58.100 -0.530 0.000 1.028 1380 Y CB 1.394 39.617 38.460 -0.395 0.000 1.321 1380 Y HN 0.542 nan 8.280 nan 0.000 0.456 1381 Y N 1.981 122.109 120.300 -0.286 0.000 2.553 1381 Y HA 0.685 5.222 4.550 -0.023 0.000 0.347 1381 Y C -1.305 174.351 175.900 -0.406 0.000 1.019 1381 Y CA -1.950 55.932 58.100 -0.363 0.000 1.032 1381 Y CB 1.847 40.154 38.460 -0.255 0.000 1.284 1381 Y HN 0.616 nan 8.280 nan 0.000 0.466 1382 F N 1.032 121.071 119.950 0.149 0.000 2.425 1382 F HA 0.716 5.230 4.527 -0.022 0.000 0.331 1382 F C 0.246 176.076 175.800 0.051 0.000 1.085 1382 F CA -0.534 57.566 58.000 0.167 0.000 1.028 1382 F CB 1.974 41.075 39.000 0.168 0.000 1.177 1382 F HN 0.412 nan 8.300 nan 0.000 0.487 1383 S N 1.605 117.528 115.700 0.371 0.000 2.607 1383 S HA 0.701 5.157 4.470 -0.023 0.000 0.273 1383 S C -1.284 173.519 174.600 0.338 0.000 1.148 1383 S CA -1.087 57.181 58.200 0.113 0.000 0.833 1383 S CB 1.217 64.443 63.200 0.044 0.000 1.130 1383 S HN 0.556 nan 8.310 nan 0.000 0.470 1384 L N 2.325 123.611 121.223 0.105 0.000 2.380 1384 L HA 0.370 4.697 4.340 -0.023 0.000 0.273 1384 L C 0.377 176.919 176.870 -0.546 0.000 1.138 1384 L CA -0.513 54.099 54.840 -0.379 0.000 0.832 1384 L CB 0.479 42.119 42.059 -0.697 0.000 1.124 1384 L HN 0.721 nan 8.230 nan 0.000 0.454 1385 N N 2.627 120.939 118.700 -0.646 0.000 2.439 1385 N HA 0.029 4.756 4.740 -0.023 0.000 0.243 1385 N C 0.271 175.583 175.510 -0.329 0.000 1.088 1385 N CA 0.123 52.832 53.050 -0.569 0.000 0.940 1385 N CB 0.442 38.547 38.487 -0.637 0.000 1.180 1385 N HN 0.381 nan 8.380 nan 0.000 0.505 1386 Y N 1.691 121.988 120.300 -0.005 0.000 2.516 1386 Y HA 0.021 4.558 4.550 -0.023 0.000 0.291 1386 Y C 1.316 177.216 175.900 0.000 0.000 1.131 1386 Y CA 0.494 58.586 58.100 -0.013 0.000 1.281 1386 Y CB 0.563 39.032 38.460 0.015 0.000 1.013 1386 Y HN 0.500 nan 8.280 nan 0.000 0.554 1387 E N -0.530 119.756 120.200 0.142 0.000 2.447 1387 E HA 0.056 4.392 4.350 -0.023 0.000 0.195 1387 E C -0.251 176.386 176.600 0.061 0.000 1.028 1387 E CA 0.267 56.728 56.400 0.102 0.000 0.876 1387 E CB 0.198 29.962 29.700 0.106 0.000 0.885 1387 E HN 0.275 nan 8.360 nan 0.000 0.500 1388 N N 1.533 120.252 118.700 0.032 0.000 2.762 1388 N HA 0.207 4.934 4.740 -0.023 0.000 0.252 1388 N C -2.834 172.753 175.510 0.129 0.000 1.269 1388 N CA -1.292 51.801 53.050 0.072 0.000 0.799 1388 N CB 1.628 40.094 38.487 -0.035 0.000 1.173 1388 N HN -0.098 nan 8.380 nan 0.000 0.516 1389 P HA 0.040 nan 4.420 nan 0.000 0.262 1389 P C 1.044 178.326 177.300 -0.030 0.000 1.182 1389 P CA 1.020 64.088 63.100 -0.053 0.000 0.761 1389 P CB 0.511 32.165 31.700 -0.076 0.000 0.795 1390 G N 0.767 109.470 108.800 -0.161 0.000 2.195 1390 G HA2 -0.191 3.756 3.960 -0.023 0.000 0.224 1390 G HA3 -0.191 3.756 3.960 -0.023 0.000 0.224 1390 G C -0.472 174.312 174.900 -0.194 0.000 0.990 1390 G CA -0.743 44.268 45.100 -0.148 0.000 0.639 1390 G HN 0.379 nan 8.290 nan 0.000 0.514 1391 W N -0.191 120.982 121.300 -0.212 0.000 2.509 1391 W HA 0.803 5.450 4.660 -0.022 0.000 0.351 1391 W C 0.074 176.344 176.519 -0.415 0.000 1.107 1391 W CA -0.796 56.468 57.345 -0.134 0.000 1.264 1391 W CB 0.773 30.166 29.460 -0.111 0.000 1.312 1391 W HN -0.009 nan 8.180 nan 0.000 0.608 1392 F N 0.726 120.801 119.950 0.208 0.000 2.561 1392 F HA 0.416 4.929 4.527 -0.023 0.000 0.321 1392 F C -0.558 175.309 175.800 0.111 0.000 1.065 1392 F CA -1.274 56.795 58.000 0.115 0.000 0.934 1392 F CB 1.060 40.201 39.000 0.235 0.000 1.215 1392 F HN 0.060 nan 8.300 nan 0.000 0.471 1393 Y N 2.149 122.720 120.300 0.452 0.000 2.301 1393 Y HA 0.511 5.048 4.550 -0.022 0.000 0.325 1393 Y C -0.268 175.852 175.900 0.365 0.000 1.203 1393 Y CA -0.940 57.373 58.100 0.355 0.000 1.255 1393 Y CB 0.999 39.589 38.460 0.217 0.000 1.232 1393 Y HN 0.295 nan 8.280 nan 0.000 0.501 1394 L N 5.185 126.683 121.223 0.459 0.000 2.345 1394 L HA 0.580 4.907 4.340 -0.023 0.000 0.274 1394 L C -1.338 175.635 176.870 0.171 0.000 0.999 1394 L CA -0.755 54.175 54.840 0.151 0.000 0.849 1394 L CB 0.081 42.188 42.059 0.080 0.000 1.220 1394 L HN 0.495 nan 8.230 nan 0.000 0.422 1395 I N 6.355 126.974 120.570 0.083 0.000 2.378 1395 I HA 0.576 4.732 4.170 -0.023 0.000 0.291 1395 I C -0.709 175.465 176.117 0.094 0.000 0.992 1395 I CA -0.642 60.696 61.300 0.063 0.000 1.154 1395 I CB 1.312 39.336 38.000 0.040 0.000 1.315 1395 I HN 0.635 nan 8.210 nan 0.000 0.448 1396 F N 3.677 123.573 119.950 -0.090 0.000 2.668 1396 F HA 0.750 5.264 4.527 -0.023 0.000 0.309 1396 F C -1.240 174.570 175.800 0.016 0.000 1.117 1396 F CA -1.025 56.948 58.000 -0.045 0.000 0.951 1396 F CB 1.861 40.844 39.000 -0.028 0.000 1.323 1396 F HN 0.285 nan 8.300 nan 0.000 0.451 1397 K N 2.451 122.964 120.400 0.188 0.000 2.565 1397 K HA 0.403 4.709 4.320 -0.023 0.000 0.251 1397 K C -0.866 175.841 176.600 0.178 0.000 0.956 1397 K CA -0.744 55.604 56.287 0.101 0.000 0.809 1397 K CB 2.622 35.138 32.500 0.026 0.000 1.267 1397 K HN 0.855 nan 8.250 nan 0.000 0.438 1398 L N 3.609 124.938 121.223 0.177 0.000 2.072 1398 L HA 0.096 4.422 4.340 -0.023 0.000 0.205 1398 L C -0.183 176.743 176.870 0.093 0.000 1.079 1398 L CA 1.790 56.712 54.840 0.137 0.000 0.752 1398 L CB -0.204 41.929 42.059 0.123 0.000 0.906 1398 L HN 0.910 nan 8.230 nan 0.000 0.436 1399 N N -4.263 114.480 118.700 0.072 0.000 3.356 1399 N HA 0.261 4.988 4.740 -0.023 0.000 0.246 1399 N C 0.124 175.647 175.510 0.022 0.000 1.480 1399 N CA -0.124 52.953 53.050 0.046 0.000 0.877 1399 N CB 0.213 38.719 38.487 0.033 0.000 1.431 1399 N HN -0.139 nan 8.380 nan 0.000 0.500 1400 A N -0.724 122.098 122.820 0.003 0.000 2.019 1400 A HA -0.066 4.240 4.320 -0.023 0.000 0.219 1400 A C 1.049 178.624 177.584 -0.015 0.000 1.164 1400 A CA 1.589 53.618 52.037 -0.013 0.000 0.644 1400 A CB -0.726 18.259 19.000 -0.025 0.000 0.805 1400 A HN 0.688 nan 8.150 nan 0.000 0.449 1401 E N 0.054 120.252 120.200 -0.004 0.000 2.479 1401 E HA 0.167 4.504 4.350 -0.023 0.000 0.193 1401 E C 0.033 176.634 176.600 0.002 0.000 1.049 1401 E CA 0.153 56.550 56.400 -0.003 0.000 0.870 1401 E CB 0.341 30.043 29.700 0.003 0.000 0.944 1401 E HN 0.418 nan 8.360 nan 0.000 0.492 1402 S N 0.112 115.815 115.700 0.005 0.000 2.648 1402 S HA 0.397 4.853 4.470 -0.023 0.000 0.305 1402 S C -0.055 174.510 174.600 -0.058 0.000 1.094 1402 S CA -0.957 57.253 58.200 0.016 0.000 0.983 1402 S CB 1.643 64.889 63.200 0.077 0.000 1.101 1402 S HN -0.058 nan 8.310 nan 0.000 0.514 1403 K N 1.003 121.320 120.400 -0.137 0.000 2.258 1403 K HA 0.272 4.579 4.320 -0.023 0.000 0.264 1403 K C -0.298 175.976 176.600 -0.542 0.000 1.007 1403 K CA -0.334 55.712 56.287 -0.402 0.000 0.941 1403 K CB 0.489 32.589 32.500 -0.666 0.000 0.966 1403 K HN 0.461 nan 8.250 nan 0.000 0.480 1404 L N 2.889 123.811 121.223 -0.500 0.000 2.380 1404 L HA 0.216 4.542 4.340 -0.023 0.000 0.273 1404 L C -1.297 175.119 176.870 -0.757 0.000 1.138 1404 L CA -0.156 54.395 54.840 -0.483 0.000 0.832 1404 L CB 0.192 42.086 42.059 -0.275 0.000 1.124 1404 L HN 0.436 nan 8.230 nan 0.000 0.454 1405 Y N 4.452 124.348 120.300 -0.674 0.000 2.570 1405 Y HA 0.586 5.123 4.550 -0.023 0.000 0.345 1405 Y C -0.249 175.285 175.900 -0.610 0.000 1.014 1405 Y CA -0.727 56.959 58.100 -0.691 0.000 1.063 1405 Y CB 1.879 39.724 38.460 -1.024 0.000 1.272 1405 Y HN 0.330 nan 8.280 nan 0.000 0.477 1406 I N 2.053 122.625 120.570 0.003 0.000 2.439 1406 I HA 0.226 4.382 4.170 -0.023 0.000 0.285 1406 I C -1.240 175.190 176.117 0.522 0.000 1.021 1406 I CA -0.545 60.852 61.300 0.161 0.000 1.091 1406 I CB 0.902 38.962 38.000 0.101 0.000 1.242 1406 I HN 0.421 nan 8.210 nan 0.000 0.439 1407 W N 4.484 125.991 121.300 0.346 0.000 2.481 1407 W HA 0.468 5.114 4.660 -0.023 0.000 0.369 1407 W C -0.027 176.702 176.519 0.351 0.000 1.235 1407 W CA -0.887 56.662 57.345 0.340 0.000 1.344 1407 W CB 0.623 30.301 29.460 0.364 0.000 1.360 1407 W HN 0.297 nan 8.180 nan 0.000 0.658 1408 N N 0.380 119.426 118.700 0.578 0.000 2.258 1408 N HA 0.490 5.216 4.740 -0.023 0.000 0.299 1408 N C -1.754 174.165 175.510 0.682 0.000 1.047 1408 N CA -0.509 52.886 53.050 0.574 0.000 0.814 1408 N CB 2.693 41.415 38.487 0.391 0.000 1.413 1408 N HN -0.040 nan 8.380 nan 0.000 0.478 1409 V N 1.776 122.125 119.914 0.725 0.000 2.531 1409 V HA 0.311 4.418 4.120 -0.023 0.000 0.301 1409 V C -0.110 176.231 176.094 0.411 0.000 1.034 1409 V CA -0.737 61.895 62.300 0.553 0.000 0.865 1409 V CB 1.991 34.084 31.823 0.449 0.000 0.995 1409 V HN 0.550 nan 8.190 nan 0.000 0.424 1410 K N 4.212 124.619 120.400 0.012 0.000 2.213 1410 K HA 0.583 4.890 4.320 -0.023 0.000 0.270 1410 K C -0.887 175.658 176.600 -0.091 0.000 1.002 1410 K CA -0.522 55.421 56.287 -0.573 0.000 0.868 1410 K CB 1.400 33.171 32.500 -1.215 0.000 1.093 1410 K HN 0.539 nan 8.250 nan 0.000 0.454 1411 L N 4.847 126.068 121.223 -0.003 0.000 2.418 1411 L HA 0.312 4.638 4.340 -0.023 0.000 0.274 1411 L C -0.296 176.528 176.870 -0.077 0.000 1.135 1411 L CA 0.888 55.770 54.840 0.070 0.000 0.870 1411 L CB 0.294 42.506 42.059 0.255 0.000 1.154 1411 L HN 0.936 nan 8.230 nan 0.000 0.462 1412 T N 0.578 115.035 114.554 -0.161 0.000 2.883 1412 T HA 0.349 4.685 4.350 -0.023 0.000 0.284 1412 T C 1.105 175.655 174.700 -0.250 0.000 1.041 1412 T CA 0.091 62.103 62.100 -0.147 0.000 1.007 1412 T CB 0.800 69.582 68.868 -0.144 0.000 1.220 1412 T HN 0.719 nan 8.240 nan 0.000 0.552 1413 H N -0.543 118.343 119.070 -0.307 0.000 2.546 1413 H HA 0.060 4.603 4.556 -0.022 0.000 0.277 1413 H C 1.350 176.520 175.328 -0.264 0.000 1.004 1413 H CA 1.443 57.239 56.048 -0.419 0.000 1.231 1413 H CB -0.712 28.707 29.762 -0.570 0.000 1.382 1413 H HN 0.776 nan 8.280 nan 0.000 0.580 1414 T N -3.755 110.447 114.554 -0.587 0.000 3.001 1414 T HA 0.509 4.845 4.350 -0.023 0.000 0.251 1414 T C 1.074 175.569 174.700 -0.342 0.000 1.040 1414 T CA 0.198 62.038 62.100 -0.433 0.000 0.985 1414 T CB 0.873 69.476 68.868 -0.442 0.000 1.011 1414 T HN 0.636 nan 8.240 nan 0.000 0.509 1415 G N 0.909 109.451 108.800 -0.430 0.000 2.441 1415 G HA2 0.388 4.334 3.960 -0.023 0.000 0.222 1415 G HA3 0.388 4.334 3.960 -0.023 0.000 0.222 1415 G C -2.037 172.459 174.900 -0.672 0.000 1.254 1415 G CA -1.025 43.733 45.100 -0.570 0.000 0.959 1415 G HN 0.178 nan 8.290 nan 0.000 0.474 1416 F N 0.745 120.717 119.950 0.037 0.000 2.403 1416 F HA 0.598 5.112 4.527 -0.021 0.000 0.355 1416 F C -0.269 175.645 175.800 0.189 0.000 1.119 1416 F CA -0.729 57.309 58.000 0.063 0.000 1.007 1416 F CB 1.755 40.738 39.000 -0.029 0.000 1.194 1416 F HN 0.378 nan 8.300 nan 0.000 0.443 1417 F N 5.616 125.659 119.950 0.156 0.000 2.445 1417 F HA 0.554 5.067 4.527 -0.023 0.000 0.359 1417 F C -0.974 174.975 175.800 0.248 0.000 1.101 1417 F CA -0.709 57.379 58.000 0.146 0.000 1.177 1417 F CB 0.597 39.609 39.000 0.020 0.000 1.110 1417 F HN 0.343 nan 8.300 nan 0.000 0.522 1418 L N 8.075 129.139 121.223 -0.265 0.000 2.415 1418 L HA 0.440 4.767 4.340 -0.023 0.000 0.268 1418 L C 0.230 176.837 176.870 -0.438 0.000 0.984 1418 L CA -0.308 54.461 54.840 -0.117 0.000 0.853 1418 L CB 1.064 43.228 42.059 0.175 0.000 1.215 1418 L HN 0.691 nan 8.230 nan 0.000 0.419 1419 V N 2.684 122.324 119.914 -0.457 0.000 0.565 1419 V HA -0.487 3.619 4.120 -0.023 0.000 0.092 1419 V C 1.495 177.336 176.094 -0.422 0.000 1.978 1419 V CA 2.655 64.747 62.300 -0.346 0.000 3.460 1419 V CB -1.706 29.913 31.823 -0.340 0.000 0.751 1419 V HN 0.999 nan 8.190 nan 0.000 0.781 1420 N N -2.719 115.631 118.700 -0.584 0.000 2.594 1420 N HA 0.149 4.875 4.740 -0.023 0.000 0.237 1420 N C 0.329 175.662 175.510 -0.295 0.000 1.057 1420 N CA 0.152 52.938 53.050 -0.439 0.000 0.883 1420 N CB 0.538 38.638 38.487 -0.645 0.000 1.538 1420 N HN 0.545 nan 8.380 nan 0.000 0.451 1421 Y N 0.765 120.771 120.300 -0.491 0.000 2.549 1421 Y HA 0.411 4.948 4.550 -0.023 0.000 0.339 1421 Y C -0.413 175.174 175.900 -0.521 0.000 1.053 1421 Y CA -2.145 55.632 58.100 -0.538 0.000 1.105 1421 Y CB 0.674 38.573 38.460 -0.935 0.000 1.258 1421 Y HN 0.023 nan 8.280 nan 0.000 0.478 1422 N N 1.979 120.651 118.700 -0.046 0.000 2.602 1422 N HA 0.085 4.811 4.740 -0.023 0.000 0.238 1422 N C -1.580 173.872 175.510 -0.096 0.000 1.084 1422 N CA -0.160 52.910 53.050 0.032 0.000 0.952 1422 N CB -0.271 38.248 38.487 0.052 0.000 1.244 1422 N HN 0.475 nan 8.380 nan 0.000 0.512 1423 Y N 3.065 123.445 120.300 0.133 0.000 2.496 1423 Y HA 0.161 4.698 4.550 -0.022 0.000 0.334 1423 Y C -1.157 174.812 175.900 0.116 0.000 1.080 1423 Y CA -1.574 56.609 58.100 0.139 0.000 1.355 1423 Y CB 0.681 39.247 38.460 0.178 0.000 1.193 1423 Y HN 0.477 nan 8.280 nan 0.000 0.523 1424 P HA -0.034 nan 4.420 nan 0.000 0.231 1424 P C -0.000 177.364 177.300 0.107 0.000 1.168 1424 P CA 0.939 64.063 63.100 0.039 0.000 0.779 1424 P CB 0.398 32.096 31.700 -0.002 0.000 0.844 1425 T N -5.904 108.789 114.554 0.233 0.000 2.901 1425 T HA 0.341 4.677 4.350 -0.023 0.000 0.293 1425 T C 0.897 175.739 174.700 0.236 0.000 1.084 1425 T CA -0.717 61.531 62.100 0.247 0.000 1.008 1425 T CB 1.211 70.150 68.868 0.120 0.000 1.170 1425 T HN -0.341 nan 8.240 nan 0.000 0.509 1426 V N 1.063 121.014 119.914 0.061 0.000 2.427 1426 V HA -0.051 4.055 4.120 -0.023 0.000 0.248 1426 V C 2.527 178.558 176.094 -0.105 0.000 1.051 1426 V CA 1.527 63.675 62.300 -0.254 0.000 1.048 1426 V CB -0.956 30.658 31.823 -0.348 0.000 0.666 1426 V HN 0.810 nan 8.190 nan 0.000 0.456 1427 I N -0.347 120.216 120.570 -0.012 0.000 2.163 1427 I HA -0.336 3.820 4.170 -0.023 0.000 0.243 1427 I C 2.653 178.788 176.117 0.030 0.000 1.085 1427 I CA 1.743 63.056 61.300 0.022 0.000 1.347 1427 I CB -0.340 37.680 38.000 0.033 0.000 1.044 1427 I HN 0.354 nan 8.210 nan 0.000 0.408 1428 Q N -0.033 119.806 119.800 0.065 0.000 2.167 1428 Q HA -0.209 4.117 4.340 -0.023 0.000 0.202 1428 Q C 2.242 178.217 176.000 -0.041 0.000 0.970 1428 Q CA 1.199 57.065 55.803 0.104 0.000 0.855 1428 Q CB -0.141 28.737 28.738 0.233 0.000 0.911 1428 Q HN 0.396 nan 8.270 nan 0.000 0.438 1429 L N 0.110 121.290 121.223 -0.072 0.000 2.017 1429 L HA -0.196 4.130 4.340 -0.023 0.000 0.208 1429 L C 2.061 178.797 176.870 -0.224 0.000 1.073 1429 L CA 1.816 56.474 54.840 -0.303 0.000 0.745 1429 L CB -0.645 41.287 42.059 -0.212 0.000 0.894 1429 L HN 0.248 nan 8.230 nan 0.000 0.432 1430 C N 0.054 119.336 119.300 -0.030 0.000 2.446 1430 C HA -0.074 4.373 4.460 -0.023 0.000 0.277 1430 C C 2.526 177.513 174.990 -0.005 0.000 1.275 1430 C CA 0.748 59.823 59.018 0.095 0.000 1.727 1430 C CB -1.505 26.377 27.740 0.235 0.000 2.010 1430 C HN 0.630 nan 8.230 nan 0.000 0.486 1431 N N 1.154 119.828 118.700 -0.044 0.000 2.120 1431 N HA -0.069 4.658 4.740 -0.023 0.000 0.188 1431 N C 1.936 177.375 175.510 -0.118 0.000 1.024 1431 N CA 1.786 54.800 53.050 -0.060 0.000 0.852 1431 N CB -0.820 37.663 38.487 -0.008 0.000 1.003 1431 N HN 0.616 nan 8.380 nan 0.000 0.424 1432 G N 0.305 108.961 108.800 -0.240 0.000 2.402 1432 G HA2 -0.238 3.708 3.960 -0.023 0.000 0.216 1432 G HA3 -0.238 3.708 3.960 -0.023 0.000 0.216 1432 G C 1.387 176.171 174.900 -0.194 0.000 1.162 1432 G CA 0.382 45.296 45.100 -0.309 0.000 0.777 1432 G HN 0.307 nan 8.290 nan 0.000 0.539 1433 F N 1.951 121.696 119.950 -0.342 0.000 2.091 1433 F HA -0.068 4.445 4.527 -0.023 0.000 0.299 1433 F C 2.550 178.179 175.800 -0.285 0.000 1.103 1433 F CA 1.958 59.804 58.000 -0.256 0.000 1.228 1433 F CB -0.323 38.450 39.000 -0.379 0.000 0.984 1433 F HN 0.077 nan 8.300 nan 0.000 0.477 1434 K N -0.511 119.506 120.400 -0.639 0.000 2.147 1434 K HA -0.123 4.183 4.320 -0.023 0.000 0.205 1434 K C 2.000 178.354 176.600 -0.410 0.000 1.049 1434 K CA 1.818 57.690 56.287 -0.690 0.000 0.936 1434 K CB -0.529 31.726 32.500 -0.407 0.000 0.722 1434 K HN 0.292 nan 8.250 nan 0.000 0.446 1435 T N 1.713 116.122 114.554 -0.241 0.000 2.821 1435 T HA -0.037 4.299 4.350 -0.023 0.000 0.267 1435 T C 1.690 176.319 174.700 -0.118 0.000 1.046 1435 T CA 0.869 62.889 62.100 -0.132 0.000 1.139 1435 T CB -0.061 68.779 68.868 -0.047 0.000 0.871 1435 T HN 0.114 nan 8.240 nan 0.000 0.454 1436 L N 0.640 121.800 121.223 -0.106 0.000 2.465 1436 L HA 0.102 4.429 4.340 -0.023 0.000 0.224 1436 L C 1.984 178.870 176.870 0.027 0.000 1.145 1436 L CA 0.556 55.390 54.840 -0.009 0.000 0.834 1436 L CB -0.415 41.703 42.059 0.098 0.000 0.944 1436 L HN 0.271 nan 8.230 nan 0.000 0.451 1437 L N -0.804 120.303 121.223 -0.194 0.000 2.418 1437 L HA -0.023 4.303 4.340 -0.023 0.000 0.218 1437 L C 0.906 177.699 176.870 -0.127 0.000 1.125 1437 L CA 0.521 55.224 54.840 -0.229 0.000 0.835 1437 L CB -0.198 41.554 42.059 -0.512 0.000 0.953 1437 L HN 0.157 nan 8.230 nan 0.000 0.454 1438 K N 0.488 120.821 120.400 -0.112 0.000 2.118 1438 K HA 0.220 4.526 4.320 -0.023 0.000 0.264 1438 K C 0.540 177.116 176.600 -0.039 0.000 1.000 1438 K CA -0.389 55.855 56.287 -0.072 0.000 0.929 1438 K CB 1.268 33.724 32.500 -0.073 0.000 1.021 1438 K HN -0.021 nan 8.250 nan 0.000 0.463 1439 S N 0.291 115.976 115.700 -0.026 0.000 2.568 1439 S HA -0.067 4.389 4.470 -0.023 0.000 0.282 1439 S C 1.302 175.892 174.600 -0.017 0.000 1.338 1439 S CA -0.070 58.121 58.200 -0.015 0.000 1.045 1439 S CB 1.098 64.293 63.200 -0.009 0.000 0.873 1439 S HN 0.710 nan 8.310 nan 0.000 0.516 1440 S N 1.846 117.537 115.700 -0.014 0.000 2.400 1440 S HA -0.252 4.204 4.470 -0.023 0.000 0.232 1440 S C 1.385 175.980 174.600 -0.008 0.000 1.025 1440 S CA 1.208 59.400 58.200 -0.013 0.000 0.993 1440 S CB -1.002 62.191 63.200 -0.012 0.000 0.808 1440 S HN 0.962 nan 8.310 nan 0.000 0.478 1441 N N 1.759 120.456 118.700 -0.006 0.000 2.383 1441 N HA -0.011 4.715 4.740 -0.023 0.000 0.192 1441 N C 0.744 176.251 175.510 -0.005 0.000 1.141 1441 N CA 0.924 53.971 53.050 -0.004 0.000 0.851 1441 N CB -0.571 37.915 38.487 -0.002 0.000 0.976 1441 N HN 0.677 nan 8.380 nan 0.000 0.465 1442 T N -4.169 110.379 114.554 -0.010 0.000 3.200 1442 T HA 0.386 4.722 4.350 -0.023 0.000 0.284 1442 T C 1.158 175.848 174.700 -0.016 0.000 1.009 1442 T CA -0.582 61.510 62.100 -0.012 0.000 0.907 1442 T CB 0.137 68.996 68.868 -0.016 0.000 1.120 1442 T HN -0.009 nan 8.240 nan 0.000 0.534 1443 R N 0.642 121.134 120.500 -0.013 0.000 2.140 1443 R HA 0.365 4.692 4.340 -0.023 0.000 0.213 1443 R C 0.416 176.715 176.300 -0.002 0.000 1.059 1443 R CA 0.334 56.427 56.100 -0.012 0.000 1.000 1443 R CB 0.155 30.450 30.300 -0.007 0.000 0.910 1443 R HN 0.255 nan 8.270 nan 0.000 0.455 1444 N N 0.000 118.701 118.700 0.002 0.000 1.763 1444 N HA 0.000 4.726 4.740 -0.023 0.000 0.220 1444 N CA 0.000 53.054 53.050 0.007 0.000 0.885 1444 N CB 0.000 38.496 38.487 0.016 0.000 1.341 1444 N HN 0.000 nan 8.380 nan 0.000 0.667