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 3dnk_1_B DATA FIRST_RESID 1236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YDSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR EEMTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLSP 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 1236 G HA2 0.000 nan 3.960 nan 0.000 0.244 1236 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1236 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1236 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 1237 G N 0.777 109.563 108.800 -0.023 0.000 2.550 1237 G HA2 0.777 4.738 3.960 0.001 0.000 0.293 1237 G HA3 0.777 4.738 3.960 0.001 0.000 0.293 1237 G C -3.454 171.411 174.900 -0.059 0.000 1.402 1237 G CA -1.025 44.053 45.100 -0.037 0.000 0.784 1237 G HN 0.248 nan 8.290 nan 0.000 0.482 1238 P HA 0.317 nan 4.420 nan 0.000 0.271 1238 P C -0.222 177.002 177.300 -0.126 0.000 1.220 1238 P CA 0.052 63.090 63.100 -0.104 0.000 0.768 1238 P CB 1.266 32.902 31.700 -0.106 0.000 0.848 1239 S N 1.516 117.106 115.700 -0.183 0.000 2.704 1239 S HA 0.781 5.252 4.470 0.001 0.000 0.296 1239 S C -0.664 173.754 174.600 -0.302 0.000 1.138 1239 S CA -0.797 57.274 58.200 -0.215 0.000 0.875 1239 S CB 1.087 64.151 63.200 -0.228 0.000 1.151 1239 S HN 0.115 nan 8.310 nan 0.000 0.500 1240 V N 0.939 120.701 119.914 -0.253 0.000 2.914 1240 V HA 0.644 4.765 4.120 0.001 0.000 0.314 1240 V C -1.657 174.411 176.094 -0.045 0.000 1.084 1240 V CA -0.656 61.526 62.300 -0.196 0.000 0.963 1240 V CB 1.609 33.389 31.823 -0.073 0.000 1.025 1240 V HN 0.847 nan 8.190 nan 0.000 0.432 1241 F N 3.650 123.589 119.950 -0.018 0.000 2.676 1241 F HA 0.488 5.016 4.527 0.001 0.000 0.371 1241 F C -0.374 175.375 175.800 -0.085 0.000 1.141 1241 F CA -1.144 56.862 58.000 0.011 0.000 1.133 1241 F CB 1.417 40.398 39.000 -0.031 0.000 1.376 1241 F HN 0.239 nan 8.300 nan 0.000 0.491 1242 L N 4.887 126.286 121.223 0.293 0.000 2.315 1242 L HA 0.449 4.790 4.340 0.001 0.000 0.283 1242 L C -0.935 176.218 176.870 0.472 0.000 1.089 1242 L CA 0.099 55.096 54.840 0.261 0.000 0.833 1242 L CB -0.358 41.846 42.059 0.241 0.000 1.170 1242 L HN 0.317 nan 8.230 nan 0.000 0.442 1243 F N 6.369 126.399 119.950 0.133 0.000 2.470 1243 F HA 0.582 5.110 4.527 0.001 0.000 0.329 1243 F C -1.834 173.957 175.800 -0.016 0.000 1.072 1243 F CA -2.177 55.850 58.000 0.046 0.000 0.989 1243 F CB 1.978 40.984 39.000 0.010 0.000 1.193 1243 F HN 0.433 nan 8.300 nan 0.000 0.481 1244 P HA 0.279 nan 4.420 nan 0.000 0.285 1244 P C -2.766 174.331 177.300 -0.338 0.000 1.285 1244 P CA -2.029 60.958 63.100 -0.189 0.000 0.854 1244 P CB 1.086 32.758 31.700 -0.046 0.000 1.180 1245 P HA 0.097 nan 4.420 nan 0.000 0.270 1245 P C -0.318 176.751 177.300 -0.385 0.000 1.223 1245 P CA 0.011 62.776 63.100 -0.559 0.000 0.785 1245 P CB 0.398 31.596 31.700 -0.836 0.000 0.923 1246 K N 2.348 122.584 120.400 -0.274 0.000 2.350 1246 K HA 0.120 4.441 4.320 0.001 0.000 0.279 1246 K C -1.666 174.816 176.600 -0.197 0.000 1.027 1246 K CA -1.689 54.484 56.287 -0.191 0.000 0.969 1246 K CB -0.418 32.001 32.500 -0.135 0.000 0.954 1246 K HN 0.254 nan 8.250 nan 0.000 0.474 1247 P HA -0.185 nan 4.420 nan 0.000 0.217 1247 P C 1.081 178.307 177.300 -0.123 0.000 1.148 1247 P CA 1.429 64.444 63.100 -0.141 0.000 0.834 1247 P CB 0.315 31.935 31.700 -0.133 0.000 0.783 1248 K N -0.658 119.685 120.400 -0.096 0.000 2.116 1248 K HA -0.103 4.218 4.320 0.001 0.000 0.203 1248 K C 1.466 178.041 176.600 -0.042 0.000 1.052 1248 K CA 1.183 57.438 56.287 -0.053 0.000 0.952 1248 K CB -0.257 32.226 32.500 -0.029 0.000 0.729 1248 K HN -0.007 nan 8.250 nan 0.000 0.446 1249 D N -0.216 120.130 120.400 -0.090 0.000 2.218 1249 D HA -0.139 4.502 4.640 0.001 0.000 0.204 1249 D C 1.782 178.007 176.300 -0.125 0.000 0.976 1249 D CA 1.668 55.603 54.000 -0.108 0.000 0.853 1249 D CB -0.214 40.471 40.800 -0.192 0.000 0.939 1249 D HN 0.420 nan 8.370 nan 0.000 0.481 1250 T N -2.098 112.372 114.554 -0.139 0.000 3.067 1250 T HA 0.090 4.440 4.350 0.001 0.000 0.257 1250 T C 2.058 176.828 174.700 0.116 0.000 1.105 1250 T CA 0.176 62.234 62.100 -0.071 0.000 1.104 1250 T CB -0.122 68.710 68.868 -0.059 0.000 0.925 1250 T HN 0.095 nan 8.240 nan 0.000 0.498 1251 L N -0.334 120.927 121.223 0.064 0.000 2.221 1251 L HA 0.426 4.767 4.340 0.001 0.000 0.202 1251 L C 1.260 178.329 176.870 0.332 0.000 1.074 1251 L CA 0.373 55.272 54.840 0.099 0.000 0.795 1251 L CB -0.166 41.850 42.059 -0.072 0.000 0.960 1251 L HN 0.245 nan 8.230 nan 0.000 0.458 1252 M N 0.704 120.425 119.600 0.202 0.000 2.063 1252 M HA 0.131 4.611 4.480 0.001 0.000 0.348 1252 M C 1.130 177.488 176.300 0.096 0.000 1.180 1252 M CA 0.016 55.393 55.300 0.128 0.000 1.059 1252 M CB 2.239 34.880 32.600 0.069 0.000 1.544 1252 M HN 0.145 nan 8.290 nan 0.000 0.447 1253 I N 2.649 123.166 120.570 -0.089 0.000 2.194 1253 I HA -0.353 3.818 4.170 0.001 0.000 0.246 1253 I C 2.296 178.329 176.117 -0.140 0.000 1.093 1253 I CA 2.452 63.516 61.300 -0.394 0.000 1.355 1253 I CB 0.204 38.009 38.000 -0.324 0.000 1.046 1253 I HN 0.906 nan 8.210 nan 0.000 0.413 1254 S N 1.570 117.237 115.700 -0.055 0.000 2.400 1254 S HA -0.261 4.209 4.470 0.001 0.000 0.234 1254 S C 1.172 175.789 174.600 0.029 0.000 1.049 1254 S CA 1.117 59.306 58.200 -0.018 0.000 1.039 1254 S CB -0.845 62.341 63.200 -0.022 0.000 0.856 1254 S HN 0.676 nan 8.310 nan 0.000 0.465 1255 R N 1.074 121.623 120.500 0.083 0.000 2.608 1255 R HA 0.575 4.916 4.340 0.001 0.000 0.255 1255 R C -0.799 175.579 176.300 0.130 0.000 1.086 1255 R CA -0.503 55.643 56.100 0.077 0.000 1.125 1255 R CB 0.134 30.456 30.300 0.036 0.000 1.193 1255 R HN 0.153 nan 8.270 nan 0.000 0.553 1256 T N -0.478 114.083 114.554 0.012 0.000 2.821 1256 T HA 0.368 4.719 4.350 0.001 0.000 0.307 1256 T C -2.251 172.336 174.700 -0.189 0.000 1.034 1256 T CA -1.991 60.071 62.100 -0.064 0.000 0.953 1256 T CB 1.273 70.107 68.868 -0.056 0.000 0.968 1256 T HN 0.467 nan 8.240 nan 0.000 0.462 1257 P HA 0.315 nan 4.420 nan 0.000 0.279 1257 P C -0.694 176.374 177.300 -0.387 0.000 1.239 1257 P CA -0.242 62.615 63.100 -0.405 0.000 0.789 1257 P CB 0.914 32.276 31.700 -0.562 0.000 0.933 1258 E N 1.421 121.393 120.200 -0.380 0.000 2.308 1258 E HA 0.405 4.756 4.350 0.001 0.000 0.275 1258 E C -1.447 174.917 176.600 -0.393 0.000 0.890 1258 E CA -1.157 55.023 56.400 -0.368 0.000 0.754 1258 E CB 1.655 31.189 29.700 -0.277 0.000 1.207 1258 E HN 0.038 nan 8.360 nan 0.000 0.426 1259 V N 2.375 122.029 119.914 -0.434 0.000 2.546 1259 V HA 0.349 4.470 4.120 0.001 0.000 0.284 1259 V C -0.134 175.845 176.094 -0.191 0.000 1.050 1259 V CA -0.007 62.097 62.300 -0.327 0.000 0.981 1259 V CB 1.474 33.107 31.823 -0.317 0.000 0.990 1259 V HN 0.799 nan 8.190 nan 0.000 0.474 1260 T N 3.449 118.005 114.554 0.003 0.000 2.841 1260 T HA 0.331 4.681 4.350 0.001 0.000 0.283 1260 T C -0.771 174.035 174.700 0.176 0.000 1.000 1260 T CA -0.335 61.797 62.100 0.053 0.000 0.977 1260 T CB 1.408 70.260 68.868 -0.026 0.000 0.979 1260 T HN 0.734 nan 8.240 nan 0.000 0.446 1261 c N 4.556 123.312 118.600 0.259 0.000 2.291 1261 c HA 0.696 5.267 4.570 0.001 0.000 0.322 1261 c C 0.038 174.190 174.090 0.103 0.000 1.205 1261 c CA -0.327 56.125 56.329 0.205 0.000 1.495 1261 c CB -1.367 41.307 42.510 0.273 0.000 2.127 1261 c HN 0.759 nan 8.230 nan 0.000 0.452 1262 V N 6.016 125.901 119.914 -0.049 0.000 2.743 1262 V HA 0.549 4.670 4.120 0.001 0.000 0.301 1262 V C -0.066 176.014 176.094 -0.024 0.000 1.057 1262 V CA -0.294 61.978 62.300 -0.047 0.000 1.006 1262 V CB 1.866 33.595 31.823 -0.157 0.000 1.024 1262 V HN 0.608 nan 8.190 nan 0.000 0.473 1263 V N 4.284 124.187 119.914 -0.018 0.000 2.443 1263 V HA 0.310 4.431 4.120 0.001 0.000 0.272 1263 V C -0.290 175.734 176.094 -0.117 0.000 1.002 1263 V CA -0.373 61.870 62.300 -0.095 0.000 0.840 1263 V CB 1.418 33.206 31.823 -0.058 0.000 1.042 1263 V HN 0.593 nan 8.190 nan 0.000 0.446 1264 V N 2.949 122.731 119.914 -0.221 0.000 2.716 1264 V HA 0.568 4.689 4.120 0.001 0.000 0.304 1264 V C 0.439 176.458 176.094 -0.126 0.000 1.053 1264 V CA -0.322 61.884 62.300 -0.156 0.000 0.984 1264 V CB 1.501 33.210 31.823 -0.190 0.000 1.021 1264 V HN 0.941 nan 8.190 nan 0.000 0.467 1265 D N 0.732 121.101 120.400 -0.052 0.000 2.846 1265 D HA -0.127 4.514 4.640 0.001 0.000 0.231 1265 D C -0.305 175.974 176.300 -0.035 0.000 1.102 1265 D CA 0.493 54.474 54.000 -0.031 0.000 0.744 1265 D CB -1.193 39.577 40.800 -0.050 0.000 1.092 1265 D HN 0.290 nan 8.370 nan 0.000 0.437 1266 V N 1.380 121.281 119.914 -0.021 0.000 2.370 1266 V HA 0.161 4.282 4.120 0.001 0.000 0.257 1266 V C 1.058 177.119 176.094 -0.056 0.000 1.064 1266 V CA -0.201 62.073 62.300 -0.042 0.000 0.975 1266 V CB 0.618 32.425 31.823 -0.027 0.000 1.067 1266 V HN 0.428 nan 8.190 nan 0.000 0.485 1267 S N 3.521 119.188 115.700 -0.055 0.000 2.642 1267 S HA -0.143 4.328 4.470 0.001 0.000 0.308 1267 S C 1.276 175.819 174.600 -0.095 0.000 1.255 1267 S CA 0.073 58.246 58.200 -0.045 0.000 1.057 1267 S CB 0.161 63.340 63.200 -0.036 0.000 0.785 1267 S HN 0.788 nan 8.310 nan 0.000 0.500 1268 H N 2.397 121.361 119.070 -0.178 0.000 2.422 1268 H HA -0.101 4.456 4.556 0.001 0.000 0.298 1268 H C 1.706 176.903 175.328 -0.218 0.000 1.098 1268 H CA 2.061 57.928 56.048 -0.302 0.000 1.315 1268 H CB -0.016 29.594 29.762 -0.254 0.000 1.382 1268 H HN 0.766 nan 8.280 nan 0.000 0.523 1269 E N 0.955 121.172 120.200 0.028 0.000 2.007 1269 E HA -0.130 4.221 4.350 0.001 0.000 0.203 1269 E C 0.151 176.726 176.600 -0.043 0.000 1.020 1269 E CA 1.223 57.625 56.400 0.004 0.000 0.845 1269 E CB -0.519 29.174 29.700 -0.012 0.000 0.779 1269 E HN 0.488 nan 8.360 nan 0.000 0.466 1270 D N 0.627 120.990 120.400 -0.062 0.000 2.454 1270 D HA 0.117 4.758 4.640 0.001 0.000 0.225 1270 D C -1.892 174.348 176.300 -0.101 0.000 1.081 1270 D CA -1.283 52.673 54.000 -0.073 0.000 0.864 1270 D CB 1.579 42.345 40.800 -0.057 0.000 1.040 1270 D HN 0.022 nan 8.370 nan 0.000 0.517 1271 P HA 0.035 nan 4.420 nan 0.000 0.267 1271 P C -0.605 176.650 177.300 -0.074 0.000 1.289 1271 P CA -0.044 62.981 63.100 -0.125 0.000 0.866 1271 P CB 0.504 32.090 31.700 -0.190 0.000 1.309 1272 E N 1.126 121.285 120.200 -0.069 0.000 2.383 1272 E HA 0.178 4.529 4.350 0.001 0.000 0.257 1272 E C -0.055 176.499 176.600 -0.076 0.000 1.079 1272 E CA 0.001 56.368 56.400 -0.055 0.000 0.934 1272 E CB 0.779 30.449 29.700 -0.050 0.000 0.978 1272 E HN 0.011 nan 8.360 nan 0.000 0.462 1273 V N 3.634 123.504 119.914 -0.073 0.000 2.623 1273 V HA 0.289 4.410 4.120 0.001 0.000 0.304 1273 V C 0.111 176.118 176.094 -0.145 0.000 1.054 1273 V CA -0.908 61.299 62.300 -0.154 0.000 0.882 1273 V CB 2.207 33.913 31.823 -0.196 0.000 1.002 1273 V HN 0.506 nan 8.190 nan 0.000 0.424 1274 K N 3.224 123.495 120.400 -0.215 0.000 2.156 1274 K HA 0.712 5.033 4.320 0.001 0.000 0.254 1274 K C -1.790 174.647 176.600 -0.272 0.000 0.950 1274 K CA -0.567 55.647 56.287 -0.122 0.000 0.849 1274 K CB 1.497 33.957 32.500 -0.067 0.000 1.100 1274 K HN 0.507 nan 8.250 nan 0.000 0.434 1275 F N 2.594 122.537 119.950 -0.012 0.000 2.445 1275 F HA 0.339 4.867 4.527 0.001 0.000 0.348 1275 F C -0.177 175.588 175.800 -0.059 0.000 1.125 1275 F CA -0.879 57.090 58.000 -0.052 0.000 0.983 1275 F CB 1.610 40.648 39.000 0.063 0.000 1.198 1275 F HN 0.380 nan 8.300 nan 0.000 0.436 1276 N N 4.028 122.723 118.700 -0.008 0.000 2.446 1276 N HA 0.199 4.940 4.740 0.001 0.000 0.265 1276 N C -1.511 173.831 175.510 -0.280 0.000 0.975 1276 N CA -0.398 52.587 53.050 -0.107 0.000 0.928 1276 N CB 1.411 39.871 38.487 -0.045 0.000 1.160 1276 N HN 0.526 nan 8.380 nan 0.000 0.495 1277 W N 2.305 123.458 121.300 -0.244 0.000 2.478 1277 W HA 0.406 5.067 4.660 0.002 0.000 0.318 1277 W C -0.570 175.730 176.519 -0.366 0.000 1.062 1277 W CA -0.523 56.739 57.345 -0.140 0.000 1.210 1277 W CB 0.871 30.313 29.460 -0.030 0.000 1.325 1277 W HN 0.354 nan 8.180 nan 0.000 0.496 1278 Y N 1.858 122.317 120.300 0.265 0.000 2.373 1278 Y HA 0.501 5.052 4.550 0.002 0.000 0.336 1278 Y C -0.370 175.572 175.900 0.070 0.000 0.979 1278 Y CA -1.587 56.585 58.100 0.119 0.000 1.080 1278 Y CB 1.144 39.639 38.460 0.058 0.000 1.190 1278 Y HN -0.029 nan 8.280 nan 0.000 0.446 1279 V N 3.785 123.757 119.914 0.096 0.000 2.304 1279 V HA 0.210 4.331 4.120 0.001 0.000 0.269 1279 V C -0.405 175.623 176.094 -0.110 0.000 1.036 1279 V CA -0.776 61.427 62.300 -0.161 0.000 0.840 1279 V CB 0.471 32.142 31.823 -0.253 0.000 1.036 1279 V HN 0.879 nan 8.190 nan 0.000 0.466 1280 D N 4.825 125.163 120.400 -0.104 0.000 2.956 1280 D HA -0.172 4.468 4.640 0.001 0.000 0.240 1280 D C 1.250 177.546 176.300 -0.008 0.000 1.141 1280 D CA 1.588 55.555 54.000 -0.056 0.000 0.820 1280 D CB -0.787 39.970 40.800 -0.072 0.000 0.988 1280 D HN 1.146 nan 8.370 nan 0.000 0.417 1281 G N -1.017 107.790 108.800 0.013 0.000 4.754 1281 G HA2 -0.435 3.526 3.960 0.001 0.000 0.222 1281 G HA3 -0.435 3.526 3.960 0.001 0.000 0.222 1281 G C 0.633 175.604 174.900 0.119 0.000 1.377 1281 G CA 0.400 45.511 45.100 0.019 0.000 0.942 1281 G HN 0.909 nan 8.290 nan 0.000 0.671 1282 V N 2.564 122.530 119.914 0.088 0.000 2.872 1282 V HA 0.269 4.389 4.120 0.001 0.000 0.302 1282 V C 0.834 177.021 176.094 0.155 0.000 1.166 1282 V CA 1.451 63.809 62.300 0.097 0.000 1.298 1282 V CB 1.263 33.104 31.823 0.029 0.000 0.894 1282 V HN 0.723 nan 8.190 nan 0.000 0.509 1283 E N 3.208 123.465 120.200 0.093 0.000 2.204 1283 E HA 0.595 4.946 4.350 0.001 0.000 0.276 1283 E C -0.791 175.610 176.600 -0.331 0.000 0.974 1283 E CA -0.749 55.587 56.400 -0.107 0.000 0.815 1283 E CB 1.949 31.535 29.700 -0.190 0.000 1.119 1283 E HN 0.618 nan 8.360 nan 0.000 0.393 1284 V N 1.993 121.707 119.914 -0.334 0.000 2.769 1284 V HA 0.446 4.567 4.120 0.001 0.000 0.312 1284 V C -0.097 175.709 176.094 -0.479 0.000 1.058 1284 V CA -0.436 61.625 62.300 -0.398 0.000 0.952 1284 V CB 1.727 33.468 31.823 -0.137 0.000 1.019 1284 V HN 0.848 nan 8.190 nan 0.000 0.445 1285 H N 2.455 121.526 119.070 0.001 0.000 3.058 1285 H HA 0.177 4.734 4.556 0.001 0.000 0.266 1285 H C 1.235 176.552 175.328 -0.019 0.000 1.135 1285 H CA 0.591 56.641 56.048 0.002 0.000 1.174 1285 H CB 0.135 29.898 29.762 0.003 0.000 1.581 1285 H HN 0.890 nan 8.280 nan 0.000 0.553 1286 N N 1.503 120.206 118.700 0.005 0.000 2.515 1286 N HA 0.019 4.760 4.740 0.001 0.000 0.191 1286 N C 0.827 176.275 175.510 -0.103 0.000 1.182 1286 N CA 0.231 53.260 53.050 -0.035 0.000 0.879 1286 N CB 0.189 38.645 38.487 -0.052 0.000 0.984 1286 N HN 0.098 nan 8.380 nan 0.000 0.453 1287 A N 0.824 123.571 122.820 -0.121 0.000 2.339 1287 A HA 0.262 4.583 4.320 0.001 0.000 0.272 1287 A C 0.500 177.993 177.584 -0.152 0.000 1.182 1287 A CA 0.221 52.110 52.037 -0.246 0.000 0.819 1287 A CB 0.187 19.114 19.000 -0.123 0.000 1.115 1287 A HN 0.360 nan 8.150 nan 0.000 0.512 1288 K N -0.776 119.519 120.400 -0.175 0.000 2.584 1288 K HA 0.252 4.573 4.320 0.001 0.000 0.260 1288 K C -1.688 174.820 176.600 -0.152 0.000 0.949 1288 K CA -0.203 56.011 56.287 -0.122 0.000 0.888 1288 K CB 1.157 33.579 32.500 -0.130 0.000 1.330 1288 K HN 0.690 nan 8.250 nan 0.000 0.432 1289 T N 3.753 118.248 114.554 -0.100 0.000 2.767 1289 T HA 0.280 4.630 4.350 0.001 0.000 0.284 1289 T C -0.203 174.455 174.700 -0.072 0.000 0.973 1289 T CA -0.440 61.586 62.100 -0.124 0.000 0.996 1289 T CB 1.109 69.978 68.868 0.001 0.000 0.927 1289 T HN 0.392 nan 8.240 nan 0.000 0.456 1290 K N 4.876 125.225 120.400 -0.085 0.000 2.297 1290 K HA 0.219 4.540 4.320 0.001 0.000 0.286 1290 K C -2.127 174.462 176.600 -0.018 0.000 1.053 1290 K CA -2.039 54.217 56.287 -0.052 0.000 0.940 1290 K CB 0.523 32.986 32.500 -0.062 0.000 1.019 1290 K HN 0.270 nan 8.250 nan 0.000 0.475 1291 P HA -0.090 nan 4.420 nan 0.000 0.256 1291 P C -0.531 176.758 177.300 -0.018 0.000 1.189 1291 P CA 0.236 63.332 63.100 -0.007 0.000 0.808 1291 P CB 0.084 31.776 31.700 -0.013 0.000 0.793 1292 R N 3.066 123.566 120.500 -0.000 0.000 2.919 1292 R HA 0.114 4.455 4.340 0.001 0.000 0.271 1292 R C -0.115 176.123 176.300 -0.103 0.000 0.995 1292 R CA 0.212 56.298 56.100 -0.024 0.000 1.158 1292 R CB 0.177 30.499 30.300 0.038 0.000 1.071 1292 R HN 0.404 nan 8.270 nan 0.000 0.476 1293 E N 0.592 120.662 120.200 -0.217 0.000 2.356 1293 E HA 0.136 4.486 4.350 0.001 0.000 0.275 1293 E C -1.083 175.068 176.600 -0.749 0.000 0.904 1293 E CA -0.805 55.377 56.400 -0.364 0.000 0.757 1293 E CB 2.104 31.651 29.700 -0.255 0.000 1.232 1293 E HN 0.575 nan 8.360 nan 0.000 0.442 1294 E N 1.676 121.264 120.200 -1.020 0.000 2.406 1294 E HA -0.026 4.325 4.350 0.001 0.000 0.258 1294 E C 0.470 176.475 176.600 -0.992 0.000 1.043 1294 E CA 0.191 55.698 56.400 -1.488 0.000 0.929 1294 E CB 0.685 29.870 29.700 -0.858 0.000 0.969 1294 E HN 0.339 nan 8.360 nan 0.000 0.462 1295 Q N 2.402 121.821 119.800 -0.635 0.000 2.466 1295 Q HA -0.093 4.248 4.340 0.001 0.000 0.210 1295 Q C -0.677 175.252 176.000 -0.118 0.000 0.961 1295 Q CA 0.041 55.655 55.803 -0.314 0.000 0.953 1295 Q CB -0.043 28.647 28.738 -0.080 0.000 1.011 1295 Q HN 0.661 nan 8.270 nan 0.000 0.516 1296 Y N 0.108 120.409 120.300 0.001 0.000 4.366 1296 Y HA -0.249 4.302 4.550 0.001 0.000 0.236 1296 Y C -0.516 175.433 175.900 0.081 0.000 1.142 1296 Y CA 1.093 59.221 58.100 0.047 0.000 2.024 1296 Y CB -2.152 36.320 38.460 0.019 0.000 1.621 1296 Y HN 0.406 nan 8.280 nan 0.000 0.694 1297 D N -2.290 118.240 120.400 0.216 0.000 3.784 1297 D HA 0.306 4.947 4.640 0.001 0.000 0.261 1297 D C 0.630 177.036 176.300 0.178 0.000 1.391 1297 D CA 0.695 54.800 54.000 0.174 0.000 0.797 1297 D CB -0.083 40.799 40.800 0.137 0.000 1.391 1297 D HN 0.554 nan 8.370 nan 0.000 0.734 1298 S N -0.354 115.490 115.700 0.239 0.000 1.552 1298 S HA -0.301 4.170 4.470 0.001 0.000 0.237 1298 S C 0.707 175.465 174.600 0.262 0.000 0.756 1298 S CA 1.787 60.137 58.200 0.249 0.000 1.349 1298 S CB -2.306 60.965 63.200 0.118 0.000 1.675 1298 S HN 1.010 nan 8.310 nan 0.000 0.517 1299 T N 2.738 117.419 114.554 0.211 0.000 2.930 1299 T HA 0.499 4.850 4.350 0.001 0.000 0.306 1299 T C -0.688 174.255 174.700 0.405 0.000 1.045 1299 T CA 0.023 62.237 62.100 0.190 0.000 1.134 1299 T CB 0.022 68.954 68.868 0.106 0.000 0.961 1299 T HN 0.453 nan 8.240 nan 0.000 0.545 1300 Y N 2.888 123.145 120.300 -0.071 0.000 2.485 1300 Y HA 0.551 5.102 4.550 0.001 0.000 0.345 1300 Y C 0.409 176.266 175.900 -0.072 0.000 0.998 1300 Y CA -1.654 56.389 58.100 -0.094 0.000 1.059 1300 Y CB 1.713 40.088 38.460 -0.141 0.000 1.234 1300 Y HN 0.734 nan 8.280 nan 0.000 0.461 1301 R N 0.574 121.101 120.500 0.044 0.000 2.514 1301 R HA 0.860 5.201 4.340 0.001 0.000 0.301 1301 R C -1.915 174.403 176.300 0.030 0.000 0.962 1301 R CA -0.850 55.259 56.100 0.016 0.000 0.882 1301 R CB 1.304 31.602 30.300 -0.004 0.000 1.143 1301 R HN 0.294 nan 8.270 nan 0.000 0.452 1302 V N 3.749 123.700 119.914 0.062 0.000 2.487 1302 V HA 0.463 4.584 4.120 0.001 0.000 0.298 1302 V C -0.352 175.859 176.094 0.195 0.000 1.028 1302 V CA -0.794 61.587 62.300 0.134 0.000 0.860 1302 V CB 1.743 33.685 31.823 0.198 0.000 0.991 1302 V HN 0.717 nan 8.190 nan 0.000 0.427 1303 V N 1.844 121.813 119.914 0.091 0.000 2.495 1303 V HA 0.856 4.977 4.120 0.001 0.000 0.298 1303 V C -0.164 175.809 176.094 -0.202 0.000 1.031 1303 V CA -0.467 61.828 62.300 -0.008 0.000 0.871 1303 V CB 1.819 33.614 31.823 -0.045 0.000 0.988 1303 V HN 0.795 nan 8.190 nan 0.000 0.432 1304 S N 4.238 119.671 115.700 -0.446 0.000 2.669 1304 S HA 0.631 5.102 4.470 0.001 0.000 0.315 1304 S C -0.463 174.004 174.600 -0.222 0.000 1.106 1304 S CA -0.359 57.495 58.200 -0.577 0.000 1.107 1304 S CB 0.902 63.198 63.200 -1.508 0.000 0.990 1304 S HN 1.886 nan 8.310 nan 0.000 0.471 1305 V N 4.157 123.923 119.914 -0.246 0.000 2.465 1305 V HA 0.755 4.876 4.120 0.001 0.000 0.279 1305 V C -0.392 175.425 176.094 -0.462 0.000 1.045 1305 V CA -0.811 61.317 62.300 -0.286 0.000 0.938 1305 V CB 0.948 32.646 31.823 -0.209 0.000 0.986 1305 V HN 0.740 nan 8.190 nan 0.000 0.467 1306 L N 4.667 125.481 121.223 -0.681 0.000 2.325 1306 L HA 0.674 5.015 4.340 0.001 0.000 0.281 1306 L C 0.287 176.869 176.870 -0.479 0.000 1.004 1306 L CA 0.240 54.618 54.840 -0.770 0.000 0.823 1306 L CB 1.798 43.018 42.059 -1.397 0.000 1.236 1306 L HN 0.859 nan 8.230 nan 0.000 0.415 1307 T N 5.303 119.660 114.554 -0.328 0.000 2.729 1307 T HA 0.461 4.812 4.350 0.001 0.000 0.296 1307 T C 0.023 174.611 174.700 -0.187 0.000 0.928 1307 T CA -0.172 61.781 62.100 -0.245 0.000 1.045 1307 T CB 0.514 69.279 68.868 -0.171 0.000 0.902 1307 T HN 0.584 nan 8.240 nan 0.000 0.500 1308 V N 2.636 122.422 119.914 -0.214 0.000 2.716 1308 V HA 0.679 4.799 4.120 0.001 0.000 0.304 1308 V C -0.271 175.783 176.094 -0.067 0.000 1.053 1308 V CA -1.232 61.014 62.300 -0.089 0.000 0.984 1308 V CB 0.863 32.547 31.823 -0.232 0.000 1.021 1308 V HN 0.492 nan 8.190 nan 0.000 0.467 1309 L N 3.327 124.598 121.223 0.081 0.000 2.380 1309 L HA 0.412 4.753 4.340 0.001 0.000 0.273 1309 L C 1.383 178.347 176.870 0.156 0.000 1.138 1309 L CA 0.435 55.355 54.840 0.134 0.000 0.832 1309 L CB 0.113 42.269 42.059 0.162 0.000 1.124 1309 L HN 0.820 nan 8.230 nan 0.000 0.454 1310 H N 0.350 119.472 119.070 0.086 0.000 2.289 1310 H HA -0.168 4.389 4.556 0.001 0.000 0.294 1310 H C 1.539 176.971 175.328 0.174 0.000 1.095 1310 H CA 1.894 58.010 56.048 0.114 0.000 1.256 1310 H CB 0.110 29.926 29.762 0.090 0.000 1.359 1310 H HN 0.534 nan 8.280 nan 0.000 0.487 1311 Q N 0.365 120.334 119.800 0.281 0.000 2.172 1311 Q HA -0.104 4.237 4.340 0.001 0.000 0.200 1311 Q C 1.660 177.779 176.000 0.199 0.000 0.964 1311 Q CA 0.891 56.820 55.803 0.209 0.000 0.855 1311 Q CB -0.097 28.731 28.738 0.151 0.000 0.918 1311 Q HN 0.594 nan 8.270 nan 0.000 0.444 1312 D N -0.492 120.042 120.400 0.224 0.000 2.182 1312 D HA -0.188 4.453 4.640 0.001 0.000 0.201 1312 D C 1.508 178.009 176.300 0.335 0.000 0.986 1312 D CA 0.711 54.855 54.000 0.241 0.000 0.847 1312 D CB -0.150 40.813 40.800 0.271 0.000 0.942 1312 D HN 0.425 nan 8.370 nan 0.000 0.467 1313 W N 1.303 122.709 121.300 0.177 0.000 2.480 1313 W HA -0.006 4.655 4.660 0.001 0.000 0.299 1313 W C 1.797 178.367 176.519 0.085 0.000 1.187 1313 W CA 0.198 57.625 57.345 0.136 0.000 1.347 1313 W CB -0.439 28.998 29.460 -0.038 0.000 1.121 1313 W HN -0.109 nan 8.180 nan 0.000 0.533 1314 L N 1.490 122.812 121.223 0.165 0.000 2.265 1314 L HA -0.232 4.108 4.340 0.001 0.000 0.215 1314 L C 1.151 178.005 176.870 -0.026 0.000 1.117 1314 L CA 1.269 56.132 54.840 0.037 0.000 0.782 1314 L CB -0.729 41.418 42.059 0.146 0.000 0.914 1314 L HN -0.024 nan 8.230 nan 0.000 0.441 1315 N N -0.290 118.415 118.700 0.009 0.000 2.322 1315 N HA 0.088 4.829 4.740 0.001 0.000 0.194 1315 N C 1.013 176.496 175.510 -0.045 0.000 1.126 1315 N CA 0.762 53.814 53.050 0.004 0.000 0.845 1315 N CB 0.656 39.169 38.487 0.043 0.000 0.976 1315 N HN 0.270 nan 8.380 nan 0.000 0.475 1316 G N 0.381 109.098 108.800 -0.138 0.000 2.137 1316 G HA2 -0.315 3.646 3.960 0.001 0.000 0.237 1316 G HA3 -0.315 3.646 3.960 0.001 0.000 0.237 1316 G C -0.029 174.817 174.900 -0.091 0.000 1.002 1316 G CA -0.177 44.815 45.100 -0.179 0.000 0.702 1316 G HN 0.283 nan 8.290 nan 0.000 0.515 1317 K N 0.468 120.864 120.400 -0.007 0.000 2.355 1317 K HA 0.302 4.623 4.320 0.001 0.000 0.270 1317 K C 0.589 177.213 176.600 0.040 0.000 1.003 1317 K CA 0.104 56.387 56.287 -0.007 0.000 0.957 1317 K CB 0.633 33.108 32.500 -0.041 0.000 0.939 1317 K HN 0.460 nan 8.250 nan 0.000 0.482 1318 E N 1.536 121.719 120.200 -0.029 0.000 2.266 1318 E HA 0.160 4.511 4.350 0.001 0.000 0.277 1318 E C -1.195 175.412 176.600 0.012 0.000 1.018 1318 E CA -0.420 56.032 56.400 0.087 0.000 0.840 1318 E CB 0.779 30.511 29.700 0.053 0.000 1.082 1318 E HN 0.296 nan 8.360 nan 0.000 0.395 1319 Y N 1.431 121.874 120.300 0.239 0.000 2.331 1319 Y HA 0.292 4.843 4.550 0.001 0.000 0.334 1319 Y C 0.031 176.118 175.900 0.311 0.000 0.960 1319 Y CA -0.711 57.583 58.100 0.322 0.000 1.130 1319 Y CB 1.506 40.206 38.460 0.398 0.000 1.164 1319 Y HN 0.245 nan 8.280 nan 0.000 0.458 1320 K N 3.047 123.685 120.400 0.396 0.000 2.274 1320 K HA 0.627 4.947 4.320 0.001 0.000 0.262 1320 K C -1.326 175.377 176.600 0.171 0.000 0.961 1320 K CA -0.547 55.894 56.287 0.257 0.000 0.833 1320 K CB 1.129 33.733 32.500 0.173 0.000 1.102 1320 K HN 0.814 nan 8.250 nan 0.000 0.436 1321 c N 4.903 123.439 118.600 -0.107 0.000 2.322 1321 c HA 0.477 5.048 4.570 0.001 0.000 0.324 1321 c C -0.741 173.194 174.090 -0.258 0.000 1.284 1321 c CA -0.676 55.299 56.329 -0.590 0.000 1.606 1321 c CB 0.071 42.099 42.510 -0.802 0.000 2.251 1321 c HN 0.928 nan 8.230 nan 0.000 0.502 1322 K N 6.045 126.313 120.400 -0.220 0.000 2.464 1322 K HA 0.547 4.868 4.320 0.001 0.000 0.252 1322 K C -1.165 175.312 176.600 -0.205 0.000 1.000 1322 K CA -0.329 55.901 56.287 -0.093 0.000 0.951 1322 K CB 1.060 33.629 32.500 0.114 0.000 1.183 1322 K HN 0.674 nan 8.250 nan 0.000 0.445 1323 V N 2.927 122.684 119.914 -0.263 0.000 2.567 1323 V HA 0.357 4.477 4.120 0.001 0.000 0.289 1323 V C -0.205 175.723 176.094 -0.277 0.000 1.049 1323 V CA -0.398 61.650 62.300 -0.419 0.000 0.969 1323 V CB 1.462 33.036 31.823 -0.415 0.000 0.995 1323 V HN 0.913 nan 8.190 nan 0.000 0.471 1324 S N 3.831 119.355 115.700 -0.293 0.000 2.572 1324 S HA 0.585 5.055 4.470 0.001 0.000 0.274 1324 S C -1.116 173.379 174.600 -0.176 0.000 1.150 1324 S CA -0.869 57.222 58.200 -0.182 0.000 0.944 1324 S CB 1.855 64.980 63.200 -0.124 0.000 1.071 1324 S HN 0.797 nan 8.310 nan 0.000 0.479 1325 N N 1.501 120.122 118.700 -0.133 0.000 2.277 1325 N HA 0.298 5.039 4.740 0.001 0.000 0.286 1325 N C 0.338 175.800 175.510 -0.080 0.000 1.140 1325 N CA -0.678 52.305 53.050 -0.112 0.000 0.799 1325 N CB 2.305 40.720 38.487 -0.120 0.000 1.596 1325 N HN 0.764 nan 8.380 nan 0.000 0.473 1326 K N 1.824 122.184 120.400 -0.067 0.000 2.063 1326 K HA -0.022 4.299 4.320 0.001 0.000 0.208 1326 K C 0.785 177.356 176.600 -0.048 0.000 1.048 1326 K CA 1.583 57.839 56.287 -0.051 0.000 0.928 1326 K CB -0.154 32.319 32.500 -0.044 0.000 0.713 1326 K HN 0.537 nan 8.250 nan 0.000 0.442 1327 A N 1.526 124.315 122.820 -0.053 0.000 3.202 1327 A HA 0.349 4.670 4.320 0.001 0.000 0.258 1327 A C -0.851 176.702 177.584 -0.051 0.000 1.572 1327 A CA -0.300 51.709 52.037 -0.047 0.000 1.241 1327 A CB -0.177 18.795 19.000 -0.046 0.000 1.127 1327 A HN 0.251 nan 8.150 nan 0.000 0.648 1328 L N -0.124 121.068 121.223 -0.051 0.000 2.676 1328 L HA 0.437 4.778 4.340 0.001 0.000 0.262 1328 L C -2.136 174.706 176.870 -0.047 0.000 0.932 1328 L CA -0.972 53.836 54.840 -0.054 0.000 0.932 1328 L CB 1.431 43.447 42.059 -0.072 0.000 1.355 1328 L HN 0.192 nan 8.230 nan 0.000 0.421 1329 P HA -0.129 nan 4.420 nan 0.000 0.217 1329 P C -0.619 176.660 177.300 -0.035 0.000 0.848 1329 P CA 2.106 65.186 63.100 -0.032 0.000 1.049 1329 P CB 0.137 31.820 31.700 -0.028 0.000 0.690 1330 A N -1.712 121.086 122.820 -0.036 0.000 2.313 1330 A HA 0.609 4.930 4.320 0.001 0.000 0.323 1330 A C -2.514 175.041 177.584 -0.049 0.000 1.133 1330 A CA -1.525 50.490 52.037 -0.038 0.000 0.847 1330 A CB -0.256 18.725 19.000 -0.031 0.000 1.308 1330 A HN 0.037 nan 8.150 nan 0.000 0.475 1331 P HA 0.263 nan 4.420 nan 0.000 0.268 1331 P C -0.687 176.574 177.300 -0.066 0.000 1.204 1331 P CA 0.276 63.336 63.100 -0.067 0.000 0.768 1331 P CB 0.276 31.943 31.700 -0.054 0.000 0.842 1332 I N 2.699 123.218 120.570 -0.085 0.000 2.638 1332 I HA 0.171 4.342 4.170 0.001 0.000 0.286 1332 I C 0.877 176.952 176.117 -0.070 0.000 1.088 1332 I CA 0.176 61.432 61.300 -0.074 0.000 1.397 1332 I CB 0.520 38.466 38.000 -0.090 0.000 1.414 1332 I HN 0.287 nan 8.210 nan 0.000 0.566 1333 E N 5.445 125.618 120.200 -0.044 0.000 2.292 1333 E HA 0.481 4.831 4.350 0.001 0.000 0.272 1333 E C -1.335 175.265 176.600 -0.000 0.000 0.881 1333 E CA -1.040 55.341 56.400 -0.033 0.000 0.754 1333 E CB 2.455 32.135 29.700 -0.035 0.000 1.201 1333 E HN 0.299 nan 8.360 nan 0.000 0.425 1334 K N 1.593 122.001 120.400 0.013 0.000 2.501 1334 K HA 0.539 4.860 4.320 0.001 0.000 0.252 1334 K C -1.176 175.480 176.600 0.094 0.000 0.934 1334 K CA -0.704 55.622 56.287 0.064 0.000 0.797 1334 K CB 2.383 34.935 32.500 0.087 0.000 1.270 1334 K HN 0.457 nan 8.250 nan 0.000 0.431 1335 T N 2.377 117.006 114.554 0.125 0.000 2.928 1335 T HA 0.530 4.881 4.350 0.001 0.000 0.296 1335 T C -0.175 174.648 174.700 0.204 0.000 1.000 1335 T CA -0.696 61.507 62.100 0.172 0.000 0.989 1335 T CB 0.757 69.701 68.868 0.126 0.000 1.005 1335 T HN 0.499 nan 8.240 nan 0.000 0.442 1336 I N -0.254 120.493 120.570 0.295 0.000 2.982 1336 I HA 0.994 5.165 4.170 0.001 0.000 0.312 1336 I C -0.059 176.259 176.117 0.336 0.000 1.041 1336 I CA -1.263 60.226 61.300 0.314 0.000 1.053 1336 I CB 1.919 40.152 38.000 0.389 0.000 1.248 1336 I HN 0.590 nan 8.210 nan 0.000 0.471 1337 S N 1.196 117.012 115.700 0.193 0.000 2.604 1337 S HA 0.278 4.749 4.470 0.001 0.000 0.296 1337 S C -0.931 173.428 174.600 -0.401 0.000 1.097 1337 S CA -0.995 57.131 58.200 -0.123 0.000 0.883 1337 S CB 0.623 63.809 63.200 -0.022 0.000 1.081 1337 S HN 1.049 nan 8.310 nan 0.000 0.448 1338 K N 2.779 122.548 120.400 -1.052 0.000 2.580 1338 K HA 0.276 4.596 4.320 0.001 0.000 0.278 1338 K C 0.446 176.884 176.600 -0.270 0.000 0.960 1338 K CA 0.649 56.501 56.287 -0.725 0.000 0.988 1338 K CB 0.154 32.108 32.500 -0.910 0.000 0.887 1338 K HN 0.778 nan 8.250 nan 0.000 0.509 1339 A N 3.817 126.560 122.820 -0.129 0.000 2.462 1339 A HA 0.122 4.443 4.320 0.001 0.000 0.243 1339 A C -0.527 177.089 177.584 0.052 0.000 1.076 1339 A CA -0.080 51.953 52.037 -0.007 0.000 0.773 1339 A CB 0.165 19.172 19.000 0.011 0.000 1.010 1339 A HN 0.753 nan 8.150 nan 0.000 0.493 1340 K N 0.810 121.271 120.400 0.103 0.000 2.118 1340 K HA 0.632 4.953 4.320 0.001 0.000 0.264 1340 K C 0.318 177.038 176.600 0.200 0.000 1.000 1340 K CA 0.414 56.763 56.287 0.105 0.000 0.929 1340 K CB 1.112 33.644 32.500 0.053 0.000 1.021 1340 K HN 1.443 nan 8.250 nan 0.000 0.463 1341 G N 0.587 109.468 108.800 0.135 0.000 2.428 1341 G HA2 -0.131 3.830 3.960 0.001 0.000 0.681 1341 G HA3 -0.131 3.830 3.960 0.001 0.000 0.681 1341 G C -1.407 173.553 174.900 0.100 0.000 1.340 1341 G CA -1.031 44.099 45.100 0.051 0.000 0.915 1341 G HN 0.354 nan 8.290 nan 0.000 0.645 1342 Q N 0.739 120.533 119.800 -0.011 0.000 2.244 1342 Q HA 0.187 4.528 4.340 0.001 0.000 0.278 1342 Q C -1.852 174.244 176.000 0.160 0.000 1.093 1342 Q CA -0.592 55.240 55.803 0.049 0.000 0.916 1342 Q CB 0.647 29.382 28.738 -0.005 0.000 1.159 1342 Q HN 0.297 nan 8.270 nan 0.000 0.384 1343 P HA 0.083 nan 4.420 nan 0.000 0.269 1343 P C -0.802 176.654 177.300 0.260 0.000 1.215 1343 P CA 0.318 63.638 63.100 0.365 0.000 0.780 1343 P CB 0.644 32.521 31.700 0.296 0.000 0.898 1344 R N 0.945 121.608 120.500 0.271 0.000 2.574 1344 R HA 0.245 4.585 4.340 0.001 0.000 0.288 1344 R C -0.408 175.914 176.300 0.037 0.000 1.004 1344 R CA -0.842 55.339 56.100 0.135 0.000 0.895 1344 R CB 1.817 32.191 30.300 0.124 0.000 1.191 1344 R HN 0.474 nan 8.270 nan 0.000 0.444 1345 E N 5.384 125.597 120.200 0.023 0.000 2.415 1345 E HA 0.046 4.397 4.350 0.001 0.000 0.260 1345 E C -1.850 174.723 176.600 -0.046 0.000 1.016 1345 E CA -1.394 54.990 56.400 -0.026 0.000 0.924 1345 E CB 0.595 30.302 29.700 0.012 0.000 0.961 1345 E HN 0.198 nan 8.360 nan 0.000 0.459 1346 P HA -0.014 nan 4.420 nan 0.000 0.271 1346 P C -0.998 176.234 177.300 -0.113 0.000 1.216 1346 P CA -0.066 63.012 63.100 -0.037 0.000 0.771 1346 P CB 0.892 32.480 31.700 -0.188 0.000 0.864 1347 Q N 1.855 121.580 119.800 -0.124 0.000 2.274 1347 Q HA 0.356 4.697 4.340 0.001 0.000 0.256 1347 Q C -0.422 175.224 176.000 -0.590 0.000 0.927 1347 Q CA -0.564 55.028 55.803 -0.351 0.000 0.939 1347 Q CB 1.578 30.156 28.738 -0.267 0.000 1.201 1347 Q HN 0.253 nan 8.270 nan 0.000 0.426 1348 V N 5.017 124.502 119.914 -0.716 0.000 2.378 1348 V HA 0.381 4.502 4.120 0.001 0.000 0.288 1348 V C -1.212 174.508 176.094 -0.624 0.000 1.016 1348 V CA -0.629 61.322 62.300 -0.583 0.000 0.840 1348 V CB 0.690 32.299 31.823 -0.357 0.000 0.994 1348 V HN 0.564 nan 8.190 nan 0.000 0.431 1349 Y N 1.878 122.149 120.300 -0.049 0.000 2.485 1349 Y HA 0.693 5.244 4.550 0.001 0.000 0.345 1349 Y C 0.555 176.462 175.900 0.012 0.000 0.998 1349 Y CA -1.303 56.790 58.100 -0.012 0.000 1.059 1349 Y CB 2.197 40.658 38.460 0.002 0.000 1.234 1349 Y HN 0.615 nan 8.280 nan 0.000 0.461 1350 T N 1.077 115.761 114.554 0.217 0.000 2.792 1350 T HA 0.787 5.137 4.350 0.001 0.000 0.280 1350 T C -1.029 173.801 174.700 0.216 0.000 0.990 1350 T CA -0.748 61.477 62.100 0.209 0.000 0.960 1350 T CB 0.417 69.411 68.868 0.211 0.000 0.939 1350 T HN 0.514 nan 8.240 nan 0.000 0.439 1351 L N 5.368 126.717 121.223 0.211 0.000 2.305 1351 L HA 0.506 4.847 4.340 0.001 0.000 0.284 1351 L C -2.070 174.858 176.870 0.097 0.000 1.013 1351 L CA -2.511 52.421 54.840 0.153 0.000 0.819 1351 L CB 2.018 44.166 42.059 0.148 0.000 1.227 1351 L HN 0.485 nan 8.230 nan 0.000 0.417 1352 P HA 0.136 nan 4.420 nan 0.000 0.270 1352 P C -2.582 174.631 177.300 -0.145 0.000 1.223 1352 P CA -1.135 61.953 63.100 -0.021 0.000 0.785 1352 P CB -0.310 31.506 31.700 0.194 0.000 0.923 1353 P HA -0.003 nan 4.420 nan 0.000 0.269 1353 P C 0.223 177.431 177.300 -0.154 0.000 1.215 1353 P CA 0.128 63.040 63.100 -0.312 0.000 0.780 1353 P CB 0.373 31.756 31.700 -0.529 0.000 0.898 1354 S N 1.662 117.297 115.700 -0.107 0.000 2.572 1354 S HA 0.034 4.505 4.470 0.001 0.000 0.279 1354 S C 1.821 176.401 174.600 -0.033 0.000 1.341 1354 S CA -0.677 57.492 58.200 -0.051 0.000 1.043 1354 S CB 0.300 63.472 63.200 -0.047 0.000 0.887 1354 S HN 0.439 nan 8.310 nan 0.000 0.516 1355 R N 4.060 124.560 120.500 -0.000 0.000 2.073 1355 R HA -0.169 4.171 4.340 0.001 0.000 0.234 1355 R C 1.629 177.930 176.300 0.002 0.000 1.134 1355 R CA 2.188 58.298 56.100 0.017 0.000 0.952 1355 R CB -1.787 28.529 30.300 0.026 0.000 0.850 1355 R HN 0.935 nan 8.270 nan 0.000 0.433 1356 E N 0.883 121.079 120.200 -0.007 0.000 2.455 1356 E HA -0.185 4.166 4.350 0.001 0.000 0.202 1356 E C 1.448 178.035 176.600 -0.023 0.000 1.045 1356 E CA 1.269 57.662 56.400 -0.012 0.000 0.872 1356 E CB -0.138 29.553 29.700 -0.015 0.000 0.792 1356 E HN 0.673 nan 8.360 nan 0.000 0.542 1357 E N -0.056 120.123 120.200 -0.035 0.000 2.472 1357 E HA 0.024 4.375 4.350 0.001 0.000 0.196 1357 E C 1.289 177.859 176.600 -0.049 0.000 1.033 1357 E CA -0.156 56.211 56.400 -0.054 0.000 0.886 1357 E CB 0.245 29.893 29.700 -0.087 0.000 0.944 1357 E HN 0.198 nan 8.360 nan 0.000 0.492 1358 M N 0.826 120.413 119.600 -0.023 0.000 2.686 1358 M HA -0.031 4.450 4.480 0.001 0.000 0.246 1358 M C 1.648 177.952 176.300 0.006 0.000 1.096 1358 M CA 0.957 56.259 55.300 0.002 0.000 1.076 1358 M CB -0.729 31.895 32.600 0.040 0.000 1.504 1358 M HN 0.066 nan 8.290 nan 0.000 0.524 1359 T N -2.406 112.145 114.554 -0.005 0.000 3.235 1359 T HA 0.170 4.521 4.350 0.001 0.000 0.251 1359 T C 0.587 175.282 174.700 -0.009 0.000 1.060 1359 T CA -0.154 61.944 62.100 -0.003 0.000 0.949 1359 T CB 0.357 69.222 68.868 -0.004 0.000 1.020 1359 T HN 0.038 nan 8.240 nan 0.000 0.564 1360 K N 1.191 121.581 120.400 -0.017 0.000 2.295 1360 K HA 0.385 4.706 4.320 0.001 0.000 0.239 1360 K C 0.746 177.336 176.600 -0.018 0.000 0.991 1360 K CA -0.785 55.488 56.287 -0.023 0.000 0.845 1360 K CB 1.485 33.961 32.500 -0.040 0.000 1.197 1360 K HN -0.024 nan 8.250 nan 0.000 0.441 1361 N N 0.717 119.406 118.700 -0.018 0.000 2.120 1361 N HA -0.166 4.575 4.740 0.001 0.000 0.188 1361 N C -0.253 175.246 175.510 -0.019 0.000 1.024 1361 N CA 1.739 54.782 53.050 -0.011 0.000 0.852 1361 N CB 0.462 38.942 38.487 -0.012 0.000 1.003 1361 N HN 0.396 nan 8.380 nan 0.000 0.424 1362 Q N -0.455 119.320 119.800 -0.042 0.000 2.387 1362 Q HA 0.484 4.825 4.340 0.001 0.000 0.273 1362 Q C -1.051 174.882 176.000 -0.111 0.000 1.089 1362 Q CA -1.090 54.671 55.803 -0.069 0.000 0.824 1362 Q CB 2.886 31.579 28.738 -0.074 0.000 1.367 1362 Q HN 0.115 nan 8.270 nan 0.000 0.443 1363 V N -1.915 117.893 119.914 -0.176 0.000 3.103 1363 V HA 0.749 4.870 4.120 0.001 0.000 0.318 1363 V C -0.628 175.272 176.094 -0.323 0.000 1.114 1363 V CA -0.667 61.477 62.300 -0.261 0.000 1.020 1363 V CB 2.171 33.765 31.823 -0.381 0.000 1.085 1363 V HN 0.676 nan 8.190 nan 0.000 0.446 1364 S N 2.663 118.162 115.700 -0.334 0.000 2.530 1364 S HA 0.684 5.155 4.470 0.001 0.000 0.322 1364 S C -0.524 173.846 174.600 -0.384 0.000 1.085 1364 S CA -0.444 57.565 58.200 -0.320 0.000 1.096 1364 S CB 0.724 63.803 63.200 -0.202 0.000 0.988 1364 S HN 0.662 nan 8.310 nan 0.000 0.466 1365 L N 3.453 124.397 121.223 -0.465 0.000 2.264 1365 L HA 0.455 4.796 4.340 0.001 0.000 0.289 1365 L C 0.246 177.015 176.870 -0.169 0.000 1.044 1365 L CA -0.350 54.230 54.840 -0.435 0.000 0.807 1365 L CB 1.029 42.671 42.059 -0.696 0.000 1.192 1365 L HN 0.488 nan 8.230 nan 0.000 0.425 1366 T N 1.181 115.771 114.554 0.060 0.000 2.895 1366 T HA 0.315 4.666 4.350 0.001 0.000 0.283 1366 T C -0.693 174.250 174.700 0.405 0.000 1.014 1366 T CA -0.416 61.836 62.100 0.252 0.000 1.037 1366 T CB 1.738 70.728 68.868 0.204 0.000 1.006 1366 T HN 0.615 nan 8.240 nan 0.000 0.468 1367 c N 4.717 123.567 118.600 0.416 0.000 2.455 1367 c HA 0.633 5.204 4.570 0.001 0.000 0.321 1367 c C -0.566 173.588 174.090 0.106 0.000 1.102 1367 c CA -0.952 55.503 56.329 0.210 0.000 1.413 1367 c CB -1.154 41.343 42.510 -0.021 0.000 1.952 1367 c HN 0.859 nan 8.230 nan 0.000 0.428 1368 L N 7.304 128.566 121.223 0.065 0.000 2.290 1368 L HA 0.691 5.032 4.340 0.001 0.000 0.284 1368 L C -0.568 176.229 176.870 -0.122 0.000 1.078 1368 L CA 0.436 55.188 54.840 -0.148 0.000 0.815 1368 L CB 1.280 43.282 42.059 -0.095 0.000 1.162 1368 L HN 0.486 nan 8.230 nan 0.000 0.435 1369 V N 6.179 126.030 119.914 -0.105 0.000 2.325 1369 V HA 0.480 4.601 4.120 0.001 0.000 0.280 1369 V C -0.189 176.066 176.094 0.268 0.000 1.016 1369 V CA -0.660 61.622 62.300 -0.031 0.000 0.818 1369 V CB 0.923 32.671 31.823 -0.125 0.000 1.019 1369 V HN 0.894 nan 8.190 nan 0.000 0.434 1370 K N 2.228 122.741 120.400 0.188 0.000 2.395 1370 K HA 0.876 5.197 4.320 0.001 0.000 0.245 1370 K C 0.688 177.389 176.600 0.167 0.000 1.017 1370 K CA -0.212 56.210 56.287 0.225 0.000 0.852 1370 K CB 1.952 34.495 32.500 0.071 0.000 1.311 1370 K HN 0.848 nan 8.250 nan 0.000 0.452 1371 G N 0.544 109.366 108.800 0.036 0.000 2.179 1371 G HA2 -0.262 3.699 3.960 0.001 0.000 0.257 1371 G HA3 -0.262 3.699 3.960 0.001 0.000 0.257 1371 G C -0.387 174.527 174.900 0.023 0.000 1.010 1371 G CA 0.778 45.876 45.100 -0.004 0.000 0.736 1371 G HN 0.652 nan 8.290 nan 0.000 0.513 1372 F N -1.474 118.501 119.950 0.041 0.000 2.470 1372 F HA 0.886 5.414 4.527 0.002 0.000 0.329 1372 F C -0.315 175.614 175.800 0.216 0.000 1.072 1372 F CA -2.755 55.231 58.000 -0.023 0.000 0.989 1372 F CB 1.287 40.152 39.000 -0.226 0.000 1.193 1372 F HN 0.198 nan 8.300 nan 0.000 0.481 1373 Y N 2.454 122.911 120.300 0.261 0.000 2.521 1373 Y HA 0.490 5.041 4.550 0.001 0.000 0.332 1373 Y C -3.048 173.138 175.900 0.476 0.000 1.121 1373 Y CA -2.516 55.812 58.100 0.380 0.000 1.037 1373 Y CB 2.389 40.957 38.460 0.180 0.000 1.330 1373 Y HN 0.540 nan 8.280 nan 0.000 0.452 1374 P HA 0.093 nan 4.420 nan 0.000 0.276 1374 P C 0.319 177.582 177.300 -0.062 0.000 1.261 1374 P CA 0.239 62.884 63.100 -0.759 0.000 0.800 1374 P CB 1.352 32.699 31.700 -0.588 0.000 1.066 1375 S N -1.166 114.335 115.700 -0.331 0.000 2.493 1375 S HA -0.148 4.323 4.470 0.001 0.000 0.243 1375 S C 0.311 174.848 174.600 -0.105 0.000 0.991 1375 S CA 0.646 58.619 58.200 -0.378 0.000 0.957 1375 S CB -1.300 61.126 63.200 -1.290 0.000 0.756 1375 S HN 0.380 nan 8.310 nan 0.000 0.521 1376 D N 1.323 121.636 120.400 -0.145 0.000 2.487 1376 D HA 0.533 5.174 4.640 0.001 0.000 0.243 1376 D C -0.316 175.882 176.300 -0.169 0.000 1.154 1376 D CA 0.690 54.600 54.000 -0.149 0.000 0.876 1376 D CB 0.367 41.087 40.800 -0.133 0.000 1.161 1376 D HN 0.426 nan 8.370 nan 0.000 0.478 1377 I N 0.393 120.868 120.570 -0.159 0.000 2.897 1377 I HA 0.518 4.689 4.170 0.001 0.000 0.299 1377 I C -1.796 174.218 176.117 -0.172 0.000 1.527 1377 I CA -0.668 60.518 61.300 -0.191 0.000 0.979 1377 I CB 1.492 39.305 38.000 -0.311 0.000 1.360 1377 I HN 0.422 nan 8.210 nan 0.000 0.495 1378 A N 5.193 127.910 122.820 -0.172 0.000 2.374 1378 A HA 0.827 5.148 4.320 0.001 0.000 0.305 1378 A C -1.800 175.679 177.584 -0.175 0.000 1.053 1378 A CA -0.440 51.517 52.037 -0.132 0.000 0.726 1378 A CB 1.778 20.728 19.000 -0.085 0.000 1.229 1378 A HN 0.347 nan 8.150 nan 0.000 0.431 1379 V N 2.381 122.191 119.914 -0.174 0.000 2.588 1379 V HA 0.596 4.717 4.120 0.001 0.000 0.304 1379 V C -0.399 175.517 176.094 -0.297 0.000 1.042 1379 V CA -0.425 61.714 62.300 -0.268 0.000 0.877 1379 V CB 1.586 33.244 31.823 -0.276 0.000 0.996 1379 V HN 1.014 nan 8.190 nan 0.000 0.425 1380 E N 2.515 122.487 120.200 -0.381 0.000 2.383 1380 E HA 0.518 4.869 4.350 0.001 0.000 0.275 1380 E C -1.769 174.569 176.600 -0.438 0.000 0.918 1380 E CA -0.719 55.469 56.400 -0.353 0.000 0.764 1380 E CB 2.743 32.436 29.700 -0.013 0.000 1.252 1380 E HN 0.561 nan 8.360 nan 0.000 0.449 1381 W N 1.037 122.181 121.300 -0.259 0.000 2.736 1381 W HA 0.428 5.088 4.660 0.001 0.000 0.355 1381 W C -0.115 176.511 176.519 0.178 0.000 1.102 1381 W CA -0.073 57.267 57.345 -0.009 0.000 1.164 1381 W CB 1.569 31.063 29.460 0.057 0.000 1.422 1381 W HN 0.525 nan 8.180 nan 0.000 0.572 1382 E N -0.404 120.101 120.200 0.510 0.000 2.417 1382 E HA 0.534 4.885 4.350 0.001 0.000 0.280 1382 E C -1.760 175.012 176.600 0.287 0.000 1.112 1382 E CA -1.142 55.463 56.400 0.342 0.000 0.863 1382 E CB 1.564 31.395 29.700 0.218 0.000 1.346 1382 E HN 0.098 nan 8.360 nan 0.000 0.443 1383 S N 1.254 117.036 115.700 0.136 0.000 2.720 1383 S HA 0.322 4.793 4.470 0.001 0.000 0.278 1383 S C -1.248 173.319 174.600 -0.055 0.000 1.172 1383 S CA -0.589 57.575 58.200 -0.059 0.000 1.019 1383 S CB 0.183 63.201 63.200 -0.304 0.000 1.049 1383 S HN 0.635 nan 8.310 nan 0.000 0.483 1384 N N 3.489 122.157 118.700 -0.054 0.000 2.584 1384 N HA -0.206 4.534 4.740 0.001 0.000 0.291 1384 N C 0.975 176.482 175.510 -0.006 0.000 1.203 1384 N CA 1.612 54.642 53.050 -0.034 0.000 0.735 1384 N CB -1.544 36.907 38.487 -0.060 0.000 0.936 1384 N HN 1.447 nan 8.380 nan 0.000 0.549 1385 G N 0.915 109.724 108.800 0.014 0.000 4.886 1385 G HA2 -0.390 3.570 3.960 0.001 0.000 0.305 1385 G HA3 -0.390 3.570 3.960 0.001 0.000 0.305 1385 G C -0.283 174.641 174.900 0.039 0.000 1.483 1385 G CA 0.369 45.481 45.100 0.021 0.000 1.029 1385 G HN 0.578 nan 8.290 nan 0.000 0.746 1386 Q N 3.302 123.124 119.800 0.038 0.000 2.239 1386 Q HA 0.268 4.609 4.340 0.001 0.000 0.286 1386 Q C -1.949 174.107 176.000 0.094 0.000 1.102 1386 Q CA -0.566 55.270 55.803 0.056 0.000 0.936 1386 Q CB 0.579 29.344 28.738 0.046 0.000 1.127 1386 Q HN 0.579 nan 8.270 nan 0.000 0.380 1387 P HA -0.009 nan 4.420 nan 0.000 0.268 1387 P C -0.195 177.232 177.300 0.212 0.000 1.204 1387 P CA -0.073 63.136 63.100 0.182 0.000 0.768 1387 P CB 0.861 32.664 31.700 0.171 0.000 0.842 1388 E N 2.777 123.171 120.200 0.323 0.000 2.351 1388 E HA 0.053 4.403 4.350 0.001 0.000 0.266 1388 E C -0.013 176.735 176.600 0.247 0.000 1.031 1388 E CA 0.469 57.062 56.400 0.322 0.000 0.911 1388 E CB -0.158 29.813 29.700 0.451 0.000 0.986 1388 E HN 0.429 nan 8.360 nan 0.000 0.446 1389 N N 3.094 121.824 118.700 0.049 0.000 2.610 1389 N HA 0.065 4.806 4.740 0.001 0.000 0.309 1389 N C -0.343 175.035 175.510 -0.219 0.000 1.536 1389 N CA -0.089 52.868 53.050 -0.155 0.000 0.954 1389 N CB 0.278 38.716 38.487 -0.082 0.000 1.310 1389 N HN 0.163 nan 8.380 nan 0.000 0.502 1390 N N 1.333 119.909 118.700 -0.208 0.000 2.666 1390 N HA 0.043 4.783 4.740 0.001 0.000 0.253 1390 N C -1.861 173.593 175.510 -0.095 0.000 1.621 1390 N CA -0.490 52.467 53.050 -0.154 0.000 0.785 1390 N CB 0.083 38.521 38.487 -0.081 0.000 1.332 1390 N HN 0.171 nan 8.380 nan 0.000 0.514 1391 Y N -1.063 119.219 120.300 -0.030 0.000 2.581 1391 Y HA 0.780 5.330 4.550 0.001 0.000 0.345 1391 Y C -1.138 174.784 175.900 0.037 0.000 1.036 1391 Y CA -1.111 56.966 58.100 -0.038 0.000 1.042 1391 Y CB 1.170 39.630 38.460 0.001 0.000 1.289 1391 Y HN -0.187 nan 8.280 nan 0.000 0.471 1392 K N 1.354 121.970 120.400 0.359 0.000 2.426 1392 K HA 0.633 4.954 4.320 0.001 0.000 0.251 1392 K C -1.477 175.278 176.600 0.258 0.000 0.941 1392 K CA -0.792 55.655 56.287 0.268 0.000 0.808 1392 K CB 2.444 35.016 32.500 0.120 0.000 1.265 1392 K HN 0.912 nan 8.250 nan 0.000 0.432 1393 T N 1.389 116.070 114.554 0.211 0.000 2.847 1393 T HA 0.205 4.556 4.350 0.001 0.000 0.291 1393 T C 0.044 174.809 174.700 0.109 0.000 0.998 1393 T CA -0.668 61.525 62.100 0.156 0.000 0.967 1393 T CB 1.201 70.136 68.868 0.111 0.000 0.954 1393 T HN 0.694 nan 8.240 nan 0.000 0.441 1394 T N 2.985 117.610 114.554 0.119 0.000 2.855 1394 T HA 0.255 4.606 4.350 0.001 0.000 0.322 1394 T C -2.154 172.576 174.700 0.050 0.000 1.088 1394 T CA -1.050 61.101 62.100 0.087 0.000 1.104 1394 T CB -0.053 68.887 68.868 0.120 0.000 0.996 1394 T HN 0.287 nan 8.240 nan 0.000 0.549 1395 P HA 0.369 nan 4.420 nan 0.000 0.276 1395 P C -2.734 174.546 177.300 -0.034 0.000 1.261 1395 P CA -1.844 61.246 63.100 -0.017 0.000 0.800 1395 P CB -0.778 30.902 31.700 -0.032 0.000 1.066 1396 P HA 0.096 nan 4.420 nan 0.000 0.269 1396 P C -0.725 176.519 177.300 -0.092 0.000 1.209 1396 P CA 0.333 63.413 63.100 -0.034 0.000 0.776 1396 P CB 0.308 31.936 31.700 -0.120 0.000 0.876 1397 V N 3.862 123.634 119.914 -0.237 0.000 2.588 1397 V HA 0.187 4.307 4.120 0.001 0.000 0.304 1397 V C -0.150 175.888 176.094 -0.094 0.000 1.042 1397 V CA -0.925 61.214 62.300 -0.267 0.000 0.877 1397 V CB 1.841 33.268 31.823 -0.660 0.000 0.996 1397 V HN 0.365 nan 8.190 nan 0.000 0.425 1398 L N 4.689 125.952 121.223 0.067 0.000 2.530 1398 L HA 0.280 4.620 4.340 0.001 0.000 0.273 1398 L C 0.365 177.208 176.870 -0.044 0.000 1.141 1398 L CA 0.782 55.539 54.840 -0.137 0.000 0.905 1398 L CB -0.184 41.821 42.059 -0.090 0.000 1.202 1398 L HN 0.678 nan 8.230 nan 0.000 0.473 1399 D N 1.975 122.349 120.400 -0.044 0.000 2.384 1399 D HA -0.006 4.634 4.640 0.001 0.000 0.244 1399 D C 1.010 177.298 176.300 -0.020 0.000 1.251 1399 D CA 0.303 54.363 54.000 0.101 0.000 0.961 1399 D CB 1.777 42.639 40.800 0.104 0.000 1.116 1399 D HN 0.643 nan 8.370 nan 0.000 0.484 1400 S N -0.233 115.465 115.700 -0.005 0.000 2.399 1400 S HA -0.200 4.271 4.470 0.001 0.000 0.231 1400 S C 0.860 175.426 174.600 -0.057 0.000 1.022 1400 S CA 1.568 59.752 58.200 -0.028 0.000 0.983 1400 S CB -0.190 62.997 63.200 -0.021 0.000 0.803 1400 S HN 0.553 nan 8.310 nan 0.000 0.480 1401 D N -0.581 119.776 120.400 -0.072 0.000 2.434 1401 D HA 0.295 4.936 4.640 0.001 0.000 0.232 1401 D C 1.106 177.331 176.300 -0.126 0.000 1.166 1401 D CA 0.594 54.543 54.000 -0.085 0.000 0.830 1401 D CB -0.717 40.040 40.800 -0.071 0.000 0.960 1401 D HN 0.410 nan 8.370 nan 0.000 0.497 1402 G N -0.248 108.456 108.800 -0.161 0.000 2.184 1402 G HA2 -0.289 3.672 3.960 0.001 0.000 0.264 1402 G HA3 -0.289 3.672 3.960 0.001 0.000 0.264 1402 G C 0.400 175.109 174.900 -0.317 0.000 0.975 1402 G CA 0.613 45.581 45.100 -0.221 0.000 0.642 1402 G HN 0.927 nan 8.290 nan 0.000 0.536 1403 S N -0.762 114.749 115.700 -0.316 0.000 2.704 1403 S HA 0.879 5.349 4.470 0.001 0.000 0.305 1403 S C -0.272 173.966 174.600 -0.604 0.000 1.107 1403 S CA -0.960 57.038 58.200 -0.337 0.000 0.993 1403 S CB 1.931 65.039 63.200 -0.153 0.000 1.110 1403 S HN 0.438 nan 8.310 nan 0.000 0.534 1404 F N 0.800 120.481 119.950 -0.449 0.000 2.483 1404 F HA 0.773 5.301 4.527 0.001 0.000 0.329 1404 F C -0.132 175.011 175.800 -1.094 0.000 1.064 1404 F CA -1.007 56.556 58.000 -0.728 0.000 0.986 1404 F CB 1.566 40.109 39.000 -0.763 0.000 1.218 1404 F HN 0.753 nan 8.300 nan 0.000 0.484 1405 F N 1.421 121.165 119.950 -0.343 0.000 2.631 1405 F HA 0.853 5.381 4.527 0.001 0.000 0.308 1405 F C -2.196 173.730 175.800 0.210 0.000 1.097 1405 F CA -1.562 56.428 58.000 -0.017 0.000 0.952 1405 F CB 1.214 40.182 39.000 -0.055 0.000 1.307 1405 F HN 0.367 nan 8.300 nan 0.000 0.450 1406 L N 0.614 122.041 121.223 0.340 0.000 2.491 1406 L HA 0.755 5.096 4.340 0.001 0.000 0.254 1406 L C -2.158 174.794 176.870 0.137 0.000 1.048 1406 L CA -1.653 53.290 54.840 0.171 0.000 0.855 1406 L CB 1.498 43.650 42.059 0.156 0.000 1.466 1406 L HN 0.730 nan 8.230 nan 0.000 0.409 1407 Y N -0.675 119.751 120.300 0.209 0.000 2.425 1407 Y HA 0.752 5.303 4.550 0.001 0.000 0.344 1407 Y C 0.098 176.085 175.900 0.146 0.000 0.969 1407 Y CA -0.354 57.861 58.100 0.192 0.000 1.052 1407 Y CB 2.547 41.125 38.460 0.197 0.000 1.215 1407 Y HN 0.810 nan 8.280 nan 0.000 0.451 1408 S N 2.937 118.823 115.700 0.311 0.000 2.537 1408 S HA 0.569 5.040 4.470 0.001 0.000 0.301 1408 S C -1.184 173.645 174.600 0.381 0.000 1.092 1408 S CA -0.788 57.596 58.200 0.306 0.000 1.048 1408 S CB 0.857 64.207 63.200 0.250 0.000 1.053 1408 S HN 0.628 nan 8.310 nan 0.000 0.501 1409 K N 3.659 124.223 120.400 0.274 0.000 2.535 1409 K HA 0.474 4.795 4.320 0.001 0.000 0.253 1409 K C -1.678 174.870 176.600 -0.087 0.000 0.953 1409 K CA -0.702 55.637 56.287 0.087 0.000 0.863 1409 K CB 1.042 33.570 32.500 0.047 0.000 1.111 1409 K HN 0.513 nan 8.250 nan 0.000 0.431 1410 L N 3.792 124.716 121.223 -0.499 0.000 2.272 1410 L HA 0.421 4.762 4.340 0.001 0.000 0.289 1410 L C -0.910 175.650 176.870 -0.517 0.000 1.032 1410 L CA 0.314 54.721 54.840 -0.723 0.000 0.810 1410 L CB 1.621 42.638 42.059 -1.736 0.000 1.205 1410 L HN 0.514 nan 8.230 nan 0.000 0.422 1411 T N 5.486 119.856 114.554 -0.305 0.000 2.767 1411 T HA 0.629 4.980 4.350 0.001 0.000 0.288 1411 T C -0.387 174.170 174.700 -0.239 0.000 0.963 1411 T CA -0.303 61.642 62.100 -0.258 0.000 1.019 1411 T CB 0.995 69.769 68.868 -0.157 0.000 0.923 1411 T HN 0.587 nan 8.240 nan 0.000 0.468 1412 V N 0.035 119.787 119.914 -0.269 0.000 2.962 1412 V HA 0.597 4.718 4.120 0.001 0.000 0.313 1412 V C -0.729 175.309 176.094 -0.093 0.000 1.099 1412 V CA -1.402 60.794 62.300 -0.174 0.000 0.971 1412 V CB 1.938 33.590 31.823 -0.285 0.000 1.028 1412 V HN 0.557 nan 8.190 nan 0.000 0.430 1413 D N 2.346 122.741 120.400 -0.007 0.000 2.472 1413 D HA 0.073 4.713 4.640 0.001 0.000 0.248 1413 D C 1.083 177.417 176.300 0.055 0.000 1.174 1413 D CA 0.564 54.575 54.000 0.019 0.000 0.883 1413 D CB 1.528 42.355 40.800 0.044 0.000 1.149 1413 D HN 0.906 nan 8.370 nan 0.000 0.488 1414 K N 2.198 122.621 120.400 0.038 0.000 2.163 1414 K HA -0.310 4.011 4.320 0.001 0.000 0.210 1414 K C 1.553 178.259 176.600 0.175 0.000 1.048 1414 K CA 2.170 58.515 56.287 0.098 0.000 0.928 1414 K CB -0.016 32.524 32.500 0.067 0.000 0.716 1414 K HN 0.411 nan 8.250 nan 0.000 0.459 1415 S N 0.858 116.631 115.700 0.121 0.000 2.365 1415 S HA -0.254 4.217 4.470 0.001 0.000 0.221 1415 S C 1.861 176.553 174.600 0.153 0.000 1.037 1415 S CA 1.464 59.733 58.200 0.114 0.000 1.060 1415 S CB -0.761 62.487 63.200 0.079 0.000 0.974 1415 S HN 0.472 nan 8.310 nan 0.000 0.427 1416 R N 0.151 120.761 120.500 0.183 0.000 2.185 1416 R HA -0.122 4.219 4.340 0.001 0.000 0.247 1416 R C 2.191 178.712 176.300 0.368 0.000 1.159 1416 R CA 1.588 57.843 56.100 0.257 0.000 0.988 1416 R CB -0.527 29.973 30.300 0.334 0.000 0.871 1416 R HN 0.761 nan 8.270 nan 0.000 0.458 1417 W N 1.998 123.377 121.300 0.132 0.000 2.441 1417 W HA -0.122 4.539 4.660 0.002 0.000 0.302 1417 W C 1.464 178.046 176.519 0.105 0.000 1.191 1417 W CA 1.112 58.529 57.345 0.119 0.000 1.327 1417 W CB 0.002 29.454 29.460 -0.013 0.000 1.128 1417 W HN 0.137 nan 8.180 nan 0.000 0.522 1418 Q N 0.476 120.258 119.800 -0.031 0.000 2.049 1418 Q HA -0.207 4.134 4.340 0.001 0.000 0.198 1418 Q C 2.081 178.002 176.000 -0.131 0.000 0.971 1418 Q CA 1.266 56.968 55.803 -0.170 0.000 0.833 1418 Q CB -0.690 28.046 28.738 -0.003 0.000 0.896 1418 Q HN 0.397 nan 8.270 nan 0.000 0.434 1419 Q N 0.049 119.830 119.800 -0.031 0.000 2.585 1419 Q HA -0.124 4.217 4.340 0.001 0.000 0.219 1419 Q C 0.817 176.786 176.000 -0.052 0.000 0.984 1419 Q CA 0.562 56.352 55.803 -0.022 0.000 0.915 1419 Q CB -0.101 28.649 28.738 0.019 0.000 0.967 1419 Q HN 0.506 nan 8.270 nan 0.000 0.530 1420 G N 0.930 109.663 108.800 -0.112 0.000 3.035 1420 G HA2 -0.306 3.655 3.960 0.001 0.000 0.242 1420 G HA3 -0.306 3.655 3.960 0.001 0.000 0.242 1420 G C -0.760 174.106 174.900 -0.058 0.000 1.524 1420 G CA -0.435 44.587 45.100 -0.131 0.000 1.038 1420 G HN 0.510 nan 8.290 nan 0.000 0.561 1421 N N -0.781 117.891 118.700 -0.047 0.000 3.321 1421 N HA -0.030 4.711 4.740 0.001 0.000 0.291 1421 N C -0.225 175.218 175.510 -0.112 0.000 1.861 1421 N CA 0.441 53.429 53.050 -0.103 0.000 2.117 1421 N CB -0.103 38.336 38.487 -0.080 0.000 0.766 1421 N HN 0.872 nan 8.380 nan 0.000 0.602 1422 V N 3.341 123.148 119.914 -0.179 0.000 2.644 1422 V HA 0.589 4.710 4.120 0.001 0.000 0.295 1422 V C 0.095 176.054 176.094 -0.226 0.000 1.053 1422 V CA 0.001 62.283 62.300 -0.030 0.000 0.987 1422 V CB 0.848 32.681 31.823 0.017 0.000 1.006 1422 V HN 0.382 nan 8.190 nan 0.000 0.472 1423 F N 0.957 121.055 119.950 0.248 0.000 2.532 1423 F HA 0.646 5.174 4.527 0.001 0.000 0.321 1423 F C 0.384 176.395 175.800 0.351 0.000 1.089 1423 F CA -0.413 57.782 58.000 0.326 0.000 0.926 1423 F CB 2.254 41.479 39.000 0.375 0.000 1.168 1423 F HN 0.339 nan 8.300 nan 0.000 0.459 1424 S N 1.059 117.038 115.700 0.465 0.000 2.521 1424 S HA 0.398 4.868 4.470 0.001 0.000 0.295 1424 S C -1.356 173.218 174.600 -0.043 0.000 1.098 1424 S CA -0.659 57.663 58.200 0.203 0.000 0.999 1424 S CB 1.671 64.934 63.200 0.106 0.000 1.034 1424 S HN 0.790 nan 8.310 nan 0.000 0.483 1425 c N 4.632 122.948 118.600 -0.473 0.000 2.223 1425 c HA 0.663 5.234 4.570 0.001 0.000 0.324 1425 c C 0.176 173.905 174.090 -0.602 0.000 1.196 1425 c CA -0.559 55.146 56.329 -1.039 0.000 1.628 1425 c CB -1.565 40.105 42.510 -1.400 0.000 2.229 1425 c HN 0.808 nan 8.230 nan 0.000 0.486 1426 S N 4.963 120.361 115.700 -0.503 0.000 2.475 1426 S HA 0.607 5.077 4.470 0.001 0.000 0.281 1426 S C -0.374 173.929 174.600 -0.495 0.000 1.198 1426 S CA -0.588 57.324 58.200 -0.480 0.000 1.063 1426 S CB 1.302 64.380 63.200 -0.202 0.000 0.972 1426 S HN 0.695 nan 8.310 nan 0.000 0.486 1427 V N 4.519 124.095 119.914 -0.564 0.000 2.555 1427 V HA 0.488 4.609 4.120 0.001 0.000 0.302 1427 V C -0.350 175.540 176.094 -0.340 0.000 1.038 1427 V CA -0.587 61.463 62.300 -0.416 0.000 0.887 1427 V CB 1.610 33.197 31.823 -0.392 0.000 0.991 1427 V HN 0.889 nan 8.190 nan 0.000 0.434 1428 M N 5.336 124.819 119.600 -0.195 0.000 2.253 1428 M HA 0.586 5.067 4.480 0.001 0.000 0.314 1428 M C -0.981 175.290 176.300 -0.047 0.000 1.019 1428 M CA -0.321 54.941 55.300 -0.063 0.000 0.932 1428 M CB 1.630 34.233 32.600 0.006 0.000 1.606 1428 M HN 0.760 nan 8.290 nan 0.000 0.430 1429 H N 1.804 120.806 119.070 -0.112 0.000 3.064 1429 H HA 0.144 4.701 4.556 0.001 0.000 0.352 1429 H C -0.267 174.996 175.328 -0.109 0.000 1.260 1429 H CA -0.266 55.704 56.048 -0.129 0.000 1.160 1429 H CB 1.782 31.459 29.762 -0.142 0.000 1.879 1429 H HN 0.909 nan 8.280 nan 0.000 0.544 1430 E N 1.628 121.661 120.200 -0.278 0.000 2.204 1430 E HA -0.045 4.306 4.350 0.001 0.000 0.194 1430 E C 1.193 177.974 176.600 0.302 0.000 0.989 1430 E CA 1.137 57.443 56.400 -0.157 0.000 0.824 1430 E CB 0.097 29.678 29.700 -0.199 0.000 0.756 1430 E HN 0.444 nan 8.360 nan 0.000 0.477 1431 A N 1.230 124.381 122.820 0.551 0.000 2.119 1431 A HA 0.143 4.464 4.320 0.001 0.000 0.216 1431 A C 1.208 178.926 177.584 0.224 0.000 1.152 1431 A CA 0.059 52.288 52.037 0.319 0.000 0.708 1431 A CB -0.290 18.821 19.000 0.186 0.000 0.805 1431 A HN 0.196 nan 8.150 nan 0.000 0.460 1432 L N 0.198 121.564 121.223 0.239 0.000 2.417 1432 L HA 0.119 4.459 4.340 0.001 0.000 0.268 1432 L C 0.903 177.926 176.870 0.255 0.000 1.158 1432 L CA -0.484 54.461 54.840 0.175 0.000 0.819 1432 L CB 0.451 42.577 42.059 0.112 0.000 1.112 1432 L HN 0.477 nan 8.230 nan 0.000 0.458 1433 H N 4.969 124.093 119.070 0.090 0.000 2.886 1433 H HA -0.062 4.494 4.556 0.001 0.000 0.329 1433 H C 0.405 175.775 175.328 0.071 0.000 1.044 1433 H CA -0.050 56.038 56.048 0.068 0.000 1.456 1433 H CB 0.468 30.255 29.762 0.041 0.000 1.464 1433 H HN 0.677 nan 8.280 nan 0.000 0.573 1434 N N 3.065 121.746 118.700 -0.032 0.000 2.778 1434 N HA -0.257 4.484 4.740 0.001 0.000 0.249 1434 N C -0.173 175.340 175.510 0.005 0.000 1.069 1434 N CA 1.620 54.552 53.050 -0.196 0.000 0.831 1434 N CB -1.648 36.633 38.487 -0.343 0.000 1.142 1434 N HN 0.979 nan 8.380 nan 0.000 0.573 1435 H N -3.844 115.276 119.070 0.083 0.000 3.179 1435 H HA -0.261 4.296 4.556 0.001 0.000 0.250 1435 H C -0.402 175.007 175.328 0.136 0.000 1.142 1435 H CA 1.439 57.547 56.048 0.100 0.000 1.165 1435 H CB -1.291 28.519 29.762 0.080 0.000 1.253 1435 H HN 0.558 nan 8.280 nan 0.000 0.325 1436 Y N -0.123 120.211 120.300 0.056 0.000 2.552 1436 Y HA 0.509 5.060 4.550 0.001 0.000 0.337 1436 Y C -0.720 175.154 175.900 -0.044 0.000 1.094 1436 Y CA 0.065 58.159 58.100 -0.011 0.000 1.028 1436 Y CB 2.276 40.720 38.460 -0.027 0.000 1.321 1436 Y HN 0.128 nan 8.280 nan 0.000 0.456 1437 T N 3.639 117.797 114.554 -0.661 0.000 2.792 1437 T HA 0.661 5.012 4.350 0.001 0.000 0.303 1437 T C -2.326 171.930 174.700 -0.741 0.000 1.310 1437 T CA -0.446 61.389 62.100 -0.441 0.000 1.007 1437 T CB 1.733 70.456 68.868 -0.242 0.000 1.335 1437 T HN 0.934 nan 8.240 nan 0.000 0.504 1438 Q N 1.556 121.140 119.800 -0.361 0.000 2.430 1438 Q HA 0.635 4.976 4.340 0.001 0.000 0.253 1438 Q C -2.064 173.852 176.000 -0.141 0.000 0.945 1438 Q CA -1.187 54.437 55.803 -0.299 0.000 0.964 1438 Q CB 1.268 29.891 28.738 -0.192 0.000 1.460 1438 Q HN 0.344 nan 8.270 nan 0.000 0.428 1439 K N 1.374 121.685 120.400 -0.148 0.000 2.182 1439 K HA 0.548 4.869 4.320 0.001 0.000 0.262 1439 K C -0.381 176.226 176.600 0.011 0.000 0.957 1439 K CA -0.357 55.898 56.287 -0.054 0.000 0.842 1439 K CB 2.038 34.507 32.500 -0.051 0.000 1.099 1439 K HN 0.770 nan 8.250 nan 0.000 0.438 1440 S N 2.196 117.939 115.700 0.071 0.000 2.681 1440 S HA 0.719 5.190 4.470 0.001 0.000 0.270 1440 S C -0.689 174.034 174.600 0.205 0.000 1.209 1440 S CA -0.673 57.609 58.200 0.136 0.000 0.988 1440 S CB 0.594 63.860 63.200 0.110 0.000 1.006 1440 S HN 0.439 nan 8.310 nan 0.000 0.558 1441 L N 1.178 122.579 121.223 0.297 0.000 2.905 1441 L HA 0.564 4.905 4.340 0.001 0.000 0.260 1441 L C -0.832 176.329 176.870 0.484 0.000 0.933 1441 L CA 0.483 55.553 54.840 0.383 0.000 1.034 1441 L CB 1.271 43.608 42.059 0.464 0.000 1.550 1441 L HN 1.227 nan 8.230 nan 0.000 0.480 1442 S N 3.382 119.287 115.700 0.342 0.000 2.656 1442 S HA 0.743 5.214 4.470 0.001 0.000 0.273 1442 S C -1.012 173.441 174.600 -0.245 0.000 1.168 1442 S CA -0.972 57.301 58.200 0.122 0.000 0.817 1442 S CB 1.150 64.379 63.200 0.048 0.000 1.146 1442 S HN 0.874 nan 8.310 nan 0.000 0.475 1443 L N 2.006 122.772 121.223 -0.762 0.000 2.483 1443 L HA 0.422 4.763 4.340 0.001 0.000 0.276 1443 L C 1.530 178.253 176.870 -0.246 0.000 1.213 1443 L CA 0.955 55.372 54.840 -0.705 0.000 0.843 1443 L CB 0.975 42.552 42.059 -0.804 0.000 1.107 1443 L HN 0.990 nan 8.230 nan 0.000 0.487 1444 S N 3.249 118.877 115.700 -0.119 0.000 2.309 1444 S HA 0.248 4.719 4.470 0.001 0.000 0.206 1444 S C -1.123 173.446 174.600 -0.051 0.000 1.028 1444 S CA 0.407 58.582 58.200 -0.043 0.000 0.972 1444 S CB -0.873 62.333 63.200 0.010 0.000 0.961 1444 S HN 0.862 nan 8.310 nan 0.000 0.449 1445 P HA 0.000 nan 4.420 nan 0.000 0.216 1445 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 1445 P CB 0.000 31.689 31.700 -0.018 0.000 0.726