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 3fk2_1_B DATA FIRST_RESID 1242 DATA SEQUENCE WESNYFGVPL TTVVTPEKPI PIFIERCIEY IEATGLSTEG IYRVSGNKSE DATA SEQUENCE MESLQRQFDQ DHNLDLAEKD FTVNTVAGAM KSFFSELPDP LVPYNMQIDL DATA SEQUENCE VEAHKINDRE QKLHALKEVL KKFPKENHEV FKYVISHLNK VSHNNKVNLM DATA SEQUENCE TSENLSICFW PTLMRPDXXX MDALTATRTY QTIIELFIQQ CPFFFY 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 1242 W HA 0.000 nan 4.660 nan 0.000 0.303 1242 W C 0.000 176.534 176.519 0.024 0.000 1.175 1242 W CA 0.000 57.352 57.345 0.011 0.000 1.226 1242 W CB 0.000 29.467 29.460 0.011 0.000 1.126 1243 E N 1.668 122.005 120.200 0.228 0.000 2.073 1243 E HA 0.536 4.887 4.350 0.001 0.000 0.269 1243 E C 0.187 176.891 176.600 0.172 0.000 0.917 1243 E CA -0.136 56.318 56.400 0.091 0.000 0.757 1243 E CB 1.239 30.992 29.700 0.089 0.000 1.111 1243 E HN 0.520 nan 8.360 nan 0.000 0.410 1244 S N 1.372 117.105 115.700 0.054 0.000 2.537 1244 S HA 0.496 4.967 4.470 0.001 0.000 0.301 1244 S C 0.801 175.482 174.600 0.134 0.000 1.092 1244 S CA -0.294 58.022 58.200 0.193 0.000 1.048 1244 S CB 0.715 64.048 63.200 0.222 0.000 1.053 1244 S HN 0.543 nan 8.310 nan 0.000 0.501 1245 N N -0.130 118.685 118.700 0.192 0.000 2.422 1245 N HA 0.141 4.881 4.740 0.001 0.000 0.181 1245 N C 1.182 176.783 175.510 0.152 0.000 1.080 1245 N CA 0.885 54.021 53.050 0.143 0.000 0.893 1245 N CB -0.256 38.322 38.487 0.152 0.000 0.973 1245 N HN 0.785 nan 8.380 nan 0.000 0.456 1246 Y N -1.059 119.252 120.300 0.019 0.000 2.594 1246 Y HA 0.455 5.006 4.550 0.001 0.000 0.283 1246 Y C -0.345 175.367 175.900 -0.312 0.000 1.140 1246 Y CA -0.366 57.639 58.100 -0.159 0.000 1.261 1246 Y CB 0.753 39.045 38.460 -0.280 0.000 1.358 1246 Y HN 0.152 nan 8.280 nan 0.000 0.513 1247 F N 0.633 120.646 119.950 0.105 0.000 2.379 1247 F HA 0.456 4.983 4.527 0.000 0.000 0.332 1247 F C 1.357 177.017 175.800 -0.233 0.000 1.096 1247 F CA 0.130 58.069 58.000 -0.102 0.000 1.105 1247 F CB 1.201 40.136 39.000 -0.108 0.000 1.189 1247 F HN 0.235 nan 8.300 nan 0.000 0.515 1248 G N 0.989 109.709 108.800 -0.133 0.000 2.155 1248 G HA2 -0.176 3.784 3.960 0.001 0.000 0.257 1248 G HA3 -0.176 3.784 3.960 0.001 0.000 0.257 1248 G C -0.319 174.481 174.900 -0.166 0.000 0.983 1248 G CA 0.159 45.153 45.100 -0.177 0.000 0.676 1248 G HN 1.057 nan 8.290 nan 0.000 0.528 1249 V N -3.146 116.654 119.914 -0.191 0.000 2.881 1249 V HA 0.908 5.029 4.120 0.001 0.000 0.316 1249 V C -1.919 174.069 176.094 -0.177 0.000 1.070 1249 V CA -2.831 59.375 62.300 -0.156 0.000 0.976 1249 V CB 1.787 33.532 31.823 -0.129 0.000 1.038 1249 V HN 0.003 nan 8.190 nan 0.000 0.446 1250 P HA 0.003 nan 4.420 nan 0.000 0.266 1250 P C 0.629 177.866 177.300 -0.105 0.000 1.186 1250 P CA 0.120 63.159 63.100 -0.102 0.000 0.767 1250 P CB 0.407 32.068 31.700 -0.066 0.000 0.820 1251 L N 3.987 125.165 121.223 -0.076 0.000 2.046 1251 L HA -0.173 4.167 4.340 0.001 0.000 0.208 1251 L C 2.078 178.938 176.870 -0.017 0.000 1.077 1251 L CA 2.684 57.507 54.840 -0.029 0.000 0.747 1251 L CB -1.715 40.361 42.059 0.028 0.000 0.896 1251 L HN 0.497 nan 8.230 nan 0.000 0.432 1252 T N -5.414 109.130 114.554 -0.016 0.000 2.929 1252 T HA -0.161 4.190 4.350 0.001 0.000 0.271 1252 T C 1.740 176.431 174.700 -0.016 0.000 1.085 1252 T CA 1.590 63.687 62.100 -0.005 0.000 1.125 1252 T CB -1.034 67.833 68.868 -0.002 0.000 0.874 1252 T HN 0.341 nan 8.240 nan 0.000 0.494 1253 T N 1.926 116.456 114.554 -0.040 0.000 2.915 1253 T HA 0.033 4.383 4.350 0.001 0.000 0.269 1253 T C 1.670 176.340 174.700 -0.050 0.000 1.071 1253 T CA 1.303 63.378 62.100 -0.042 0.000 1.132 1253 T CB -0.259 68.572 68.868 -0.062 0.000 0.878 1253 T HN 0.592 nan 8.240 nan 0.000 0.479 1254 V N -0.578 119.278 119.914 -0.095 0.000 3.214 1254 V HA 0.555 4.675 4.120 0.001 0.000 0.330 1254 V C 0.126 176.203 176.094 -0.027 0.000 1.403 1254 V CA -0.662 61.562 62.300 -0.126 0.000 1.143 1254 V CB -0.385 31.135 31.823 -0.506 0.000 1.098 1254 V HN 0.224 nan 8.190 nan 0.000 0.463 1255 V N -2.178 117.735 119.914 -0.001 0.000 3.049 1255 V HA 0.975 5.095 4.120 0.001 0.000 0.309 1255 V C -0.344 175.764 176.094 0.023 0.000 1.148 1255 V CA 0.288 62.598 62.300 0.016 0.000 0.990 1255 V CB 1.550 33.384 31.823 0.018 0.000 1.039 1255 V HN 0.543 nan 8.190 nan 0.000 0.430 1256 T N -0.483 114.086 114.554 0.025 0.000 2.930 1256 T HA 0.712 5.062 4.350 0.001 0.000 0.290 1256 T C -2.320 172.395 174.700 0.026 0.000 1.052 1256 T CA -1.967 60.149 62.100 0.026 0.000 1.017 1256 T CB 1.975 70.859 68.868 0.027 0.000 1.137 1256 T HN 0.505 nan 8.240 nan 0.000 0.511 1257 P HA 0.074 nan 4.420 nan 0.000 0.226 1257 P C 0.710 178.027 177.300 0.029 0.000 1.153 1257 P CA 0.760 63.879 63.100 0.032 0.000 0.777 1257 P CB 0.105 31.823 31.700 0.030 0.000 0.794 1258 E N -1.290 118.924 120.200 0.024 0.000 2.276 1258 E HA 0.010 4.360 4.350 0.001 0.000 0.193 1258 E C 0.371 176.982 176.600 0.018 0.000 0.983 1258 E CA 0.618 57.031 56.400 0.022 0.000 0.861 1258 E CB 0.126 29.838 29.700 0.020 0.000 0.817 1258 E HN -0.115 nan 8.360 nan 0.000 0.485 1259 K N 0.872 121.281 120.400 0.015 0.000 2.753 1259 K HA 0.218 4.538 4.320 0.001 0.000 0.185 1259 K C -2.489 174.106 176.600 -0.008 0.000 1.071 1259 K CA -0.967 55.321 56.287 0.003 0.000 0.999 1259 K CB 1.079 33.585 32.500 0.010 0.000 1.244 1259 K HN 0.031 nan 8.250 nan 0.000 0.594 1260 P HA 0.075 nan 4.420 nan 0.000 0.225 1260 P C 0.249 177.522 177.300 -0.045 0.000 1.156 1260 P CA 0.398 63.495 63.100 -0.005 0.000 0.787 1260 P CB 0.126 31.838 31.700 0.020 0.000 0.802 1261 I N 1.172 121.665 120.570 -0.129 0.000 2.342 1261 I HA 0.258 4.429 4.170 0.001 0.000 0.291 1261 I C -2.328 173.678 176.117 -0.185 0.000 1.010 1261 I CA -3.837 57.313 61.300 -0.250 0.000 1.308 1261 I CB 0.069 37.712 38.000 -0.595 0.000 1.400 1261 I HN -0.240 nan 8.210 nan 0.000 0.488 1262 P HA 0.067 nan 4.420 nan 0.000 0.262 1262 P C 1.033 178.254 177.300 -0.132 0.000 1.182 1262 P CA -0.019 62.994 63.100 -0.144 0.000 0.761 1262 P CB 0.717 32.196 31.700 -0.369 0.000 0.795 1263 I N 3.209 123.799 120.570 0.034 0.000 2.264 1263 I HA -0.237 3.934 4.170 0.001 0.000 0.248 1263 I C 1.977 178.063 176.117 -0.051 0.000 1.111 1263 I CA 1.528 62.851 61.300 0.037 0.000 1.382 1263 I CB -0.925 37.169 38.000 0.156 0.000 1.060 1263 I HN 0.359 nan 8.210 nan 0.000 0.418 1264 F N 0.810 120.535 119.950 -0.376 0.000 2.126 1264 F HA -0.246 4.281 4.527 0.000 0.000 0.299 1264 F C 2.303 177.801 175.800 -0.503 0.000 1.096 1264 F CA 1.561 59.075 58.000 -0.811 0.000 1.255 1264 F CB -0.160 38.166 39.000 -1.123 0.000 0.997 1264 F HN -0.050 nan 8.300 nan 0.000 0.479 1265 I N 0.417 120.683 120.570 -0.506 0.000 2.252 1265 I HA -0.226 3.944 4.170 0.001 0.000 0.245 1265 I C 2.331 178.303 176.117 -0.242 0.000 1.102 1265 I CA 1.259 62.310 61.300 -0.415 0.000 1.385 1265 I CB -1.444 36.369 38.000 -0.311 0.000 1.064 1265 I HN 0.270 nan 8.210 nan 0.000 0.414 1266 E N 0.306 120.367 120.200 -0.233 0.000 2.038 1266 E HA -0.232 4.118 4.350 0.001 0.000 0.195 1266 E C 2.342 178.893 176.600 -0.083 0.000 1.000 1266 E CA 1.086 57.426 56.400 -0.100 0.000 0.803 1266 E CB 0.038 29.673 29.700 -0.108 0.000 0.750 1266 E HN 0.257 nan 8.360 nan 0.000 0.448 1267 R N 0.224 120.631 120.500 -0.155 0.000 2.096 1267 R HA -0.153 4.188 4.340 0.001 0.000 0.240 1267 R C 2.420 178.629 176.300 -0.151 0.000 1.139 1267 R CA 1.233 57.258 56.100 -0.125 0.000 0.952 1267 R CB -1.307 28.909 30.300 -0.139 0.000 0.854 1267 R HN 0.349 nan 8.270 nan 0.000 0.436 1268 C N 0.245 119.341 119.300 -0.340 0.000 2.446 1268 C HA 0.058 4.518 4.460 0.001 0.000 0.277 1268 C C 2.825 177.764 174.990 -0.085 0.000 1.275 1268 C CA 0.091 58.953 59.018 -0.259 0.000 1.727 1268 C CB -0.864 26.601 27.740 -0.458 0.000 2.010 1268 C HN 0.385 nan 8.230 nan 0.000 0.486 1269 I N 0.866 121.351 120.570 -0.141 0.000 2.252 1269 I HA -0.176 3.994 4.170 0.001 0.000 0.245 1269 I C 2.559 178.571 176.117 -0.174 0.000 1.102 1269 I CA 1.580 62.707 61.300 -0.289 0.000 1.385 1269 I CB -0.649 37.117 38.000 -0.390 0.000 1.064 1269 I HN 0.469 nan 8.210 nan 0.000 0.414 1270 E N -0.052 120.120 120.200 -0.046 0.000 2.153 1270 E HA -0.268 4.082 4.350 0.001 0.000 0.194 1270 E C 2.004 178.633 176.600 0.048 0.000 0.988 1270 E CA 1.306 57.711 56.400 0.009 0.000 0.811 1270 E CB -0.121 29.606 29.700 0.046 0.000 0.746 1270 E HN 0.499 nan 8.360 nan 0.000 0.466 1271 Y N 0.793 121.064 120.300 -0.049 0.000 2.243 1271 Y HA -0.085 4.466 4.550 0.000 0.000 0.293 1271 Y C 1.903 177.795 175.900 -0.013 0.000 1.124 1271 Y CA 1.058 59.144 58.100 -0.023 0.000 1.159 1271 Y CB 0.024 38.468 38.460 -0.026 0.000 1.008 1271 Y HN -0.082 nan 8.280 nan 0.000 0.527 1272 I N 0.224 120.815 120.570 0.035 0.000 2.315 1272 I HA -0.252 3.919 4.170 0.001 0.000 0.248 1272 I C 2.130 178.236 176.117 -0.017 0.000 1.117 1272 I CA 1.523 62.815 61.300 -0.013 0.000 1.404 1272 I CB -0.269 37.788 38.000 0.095 0.000 1.071 1272 I HN 0.280 nan 8.210 nan 0.000 0.419 1273 E N 0.544 120.757 120.200 0.021 0.000 2.150 1273 E HA -0.150 4.200 4.350 0.001 0.000 0.193 1273 E C 2.132 178.711 176.600 -0.035 0.000 0.985 1273 E CA 1.126 57.549 56.400 0.039 0.000 0.814 1273 E CB -0.052 29.680 29.700 0.053 0.000 0.752 1273 E HN 0.505 nan 8.360 nan 0.000 0.466 1274 A N -0.135 122.627 122.820 -0.096 0.000 2.195 1274 A HA 0.095 4.415 4.320 0.001 0.000 0.210 1274 A C 1.992 179.456 177.584 -0.201 0.000 1.165 1274 A CA 1.446 53.409 52.037 -0.122 0.000 0.806 1274 A CB -0.123 18.817 19.000 -0.100 0.000 0.847 1274 A HN 0.331 nan 8.150 nan 0.000 0.482 1275 T N -3.042 111.328 114.554 -0.305 0.000 2.980 1275 T HA 0.424 4.774 4.350 0.001 0.000 0.252 1275 T C 1.379 175.961 174.700 -0.198 0.000 0.962 1275 T CA 1.067 62.964 62.100 -0.339 0.000 0.932 1275 T CB 0.174 68.611 68.868 -0.718 0.000 1.188 1275 T HN 0.514 nan 8.240 nan 0.000 0.500 1276 G N 0.291 108.999 108.800 -0.153 0.000 3.695 1276 G HA2 0.387 4.348 3.960 0.001 0.000 0.277 1276 G HA3 0.387 4.348 3.960 0.001 0.000 0.277 1276 G C 1.260 176.124 174.900 -0.060 0.000 1.001 1276 G CA -0.076 44.966 45.100 -0.096 0.000 0.837 1276 G HN 0.370 nan 8.290 nan 0.000 0.492 1277 L N 0.549 121.750 121.223 -0.038 0.000 2.353 1277 L HA -0.027 4.313 4.340 0.001 0.000 0.220 1277 L C 2.117 178.980 176.870 -0.012 0.000 1.133 1277 L CA 0.918 55.749 54.840 -0.013 0.000 0.798 1277 L CB 0.089 42.148 42.059 -0.000 0.000 0.922 1277 L HN 0.178 nan 8.230 nan 0.000 0.445 1278 S N -1.782 113.906 115.700 -0.020 0.000 2.539 1278 S HA 0.016 4.487 4.470 0.001 0.000 0.221 1278 S C 0.840 175.432 174.600 -0.014 0.000 0.987 1278 S CA -0.106 58.087 58.200 -0.012 0.000 0.929 1278 S CB 0.240 63.433 63.200 -0.011 0.000 0.832 1278 S HN 0.502 nan 8.310 nan 0.000 0.492 1279 T N 1.475 116.014 114.554 -0.025 0.000 2.779 1279 T HA 0.271 4.621 4.350 0.001 0.000 0.296 1279 T C -0.172 174.518 174.700 -0.015 0.000 0.938 1279 T CA -0.377 61.709 62.100 -0.024 0.000 1.119 1279 T CB 0.274 69.119 68.868 -0.038 0.000 0.891 1279 T HN 0.175 nan 8.240 nan 0.000 0.526 1280 E N 2.165 122.361 120.200 -0.005 0.000 2.465 1280 E HA 0.287 4.637 4.350 0.001 0.000 0.260 1280 E C 1.417 178.019 176.600 0.004 0.000 0.980 1280 E CA 0.872 57.274 56.400 0.004 0.000 0.927 1280 E CB 0.027 29.731 29.700 0.007 0.000 0.934 1280 E HN 1.129 nan 8.360 nan 0.000 0.459 1281 G N 3.962 112.772 108.800 0.017 0.000 2.179 1281 G HA2 -0.322 3.638 3.960 0.001 0.000 0.257 1281 G HA3 -0.322 3.638 3.960 0.001 0.000 0.257 1281 G C 0.379 175.293 174.900 0.023 0.000 1.010 1281 G CA 0.217 45.333 45.100 0.027 0.000 0.736 1281 G HN 0.635 nan 8.290 nan 0.000 0.513 1282 I N -0.595 119.973 120.570 -0.004 0.000 2.845 1282 I HA 0.146 4.316 4.170 0.001 0.000 0.296 1282 I C 1.751 177.878 176.117 0.017 0.000 1.216 1282 I CA 1.311 62.557 61.300 -0.090 0.000 1.438 1282 I CB 0.082 37.975 38.000 -0.179 0.000 1.342 1282 I HN 0.548 nan 8.210 nan 0.000 0.577 1283 Y N 2.736 123.068 120.300 0.053 0.000 3.707 1283 Y HA -0.396 4.154 4.550 0.000 0.000 0.395 1283 Y C 1.933 177.805 175.900 -0.048 0.000 1.233 1283 Y CA 1.483 59.597 58.100 0.023 0.000 2.151 1283 Y CB -1.251 37.288 38.460 0.132 0.000 0.880 1283 Y HN 0.653 nan 8.280 nan 0.000 0.464 1284 R N 1.269 121.839 120.500 0.117 0.000 2.080 1284 R HA 0.142 4.482 4.340 0.001 0.000 0.222 1284 R C 0.409 176.719 176.300 0.017 0.000 1.107 1284 R CA 0.980 57.109 56.100 0.047 0.000 0.980 1284 R CB 0.065 30.397 30.300 0.052 0.000 0.879 1284 R HN 0.038 nan 8.270 nan 0.000 0.439 1285 V N 1.918 121.842 119.914 0.017 0.000 2.585 1285 V HA -0.004 4.117 4.120 0.001 0.000 0.296 1285 V C 0.329 176.424 176.094 0.001 0.000 1.035 1285 V CA 0.204 62.507 62.300 0.005 0.000 1.084 1285 V CB 1.315 33.139 31.823 0.002 0.000 0.953 1285 V HN 0.259 nan 8.190 nan 0.000 0.483 1286 S N 3.551 119.249 115.700 -0.002 0.000 2.586 1286 S HA 0.656 5.126 4.470 0.001 0.000 0.274 1286 S C 0.345 174.948 174.600 0.004 0.000 1.281 1286 S CA 0.022 58.220 58.200 -0.003 0.000 1.035 1286 S CB 1.044 64.239 63.200 -0.009 0.000 0.962 1286 S HN 1.023 nan 8.310 nan 0.000 0.512 1287 G N 2.411 111.215 108.800 0.007 0.000 2.552 1287 G HA2 0.271 4.231 3.960 0.001 0.000 0.318 1287 G HA3 0.271 4.231 3.960 0.001 0.000 0.318 1287 G C -0.363 174.547 174.900 0.016 0.000 1.240 1287 G CA -0.766 44.343 45.100 0.014 0.000 1.002 1287 G HN 0.764 nan 8.290 nan 0.000 0.493 1288 N N 0.099 118.814 118.700 0.026 0.000 2.414 1288 N HA 0.069 4.809 4.740 0.001 0.000 0.268 1288 N C 1.627 177.150 175.510 0.022 0.000 1.286 1288 N CA 0.597 53.664 53.050 0.028 0.000 0.896 1288 N CB 1.178 39.690 38.487 0.042 0.000 1.093 1288 N HN 0.621 nan 8.380 nan 0.000 0.480 1289 K N 3.180 123.590 120.400 0.017 0.000 2.147 1289 K HA -0.145 4.175 4.320 0.001 0.000 0.205 1289 K C 2.334 178.944 176.600 0.016 0.000 1.049 1289 K CA 1.880 58.175 56.287 0.014 0.000 0.936 1289 K CB -1.204 31.305 32.500 0.015 0.000 0.722 1289 K HN 0.785 nan 8.250 nan 0.000 0.446 1290 S N 1.442 117.154 115.700 0.020 0.000 2.368 1290 S HA -0.136 4.334 4.470 0.001 0.000 0.224 1290 S C 2.137 176.752 174.600 0.025 0.000 1.029 1290 S CA 1.322 59.532 58.200 0.017 0.000 0.988 1290 S CB -0.085 63.127 63.200 0.019 0.000 0.838 1290 S HN 0.553 nan 8.310 nan 0.000 0.462 1291 E N 0.797 121.028 120.200 0.051 0.000 2.150 1291 E HA -0.067 4.283 4.350 0.001 0.000 0.193 1291 E C 2.018 178.616 176.600 -0.004 0.000 0.985 1291 E CA 0.762 57.225 56.400 0.104 0.000 0.814 1291 E CB -0.342 29.451 29.700 0.155 0.000 0.752 1291 E HN 0.750 nan 8.360 nan 0.000 0.466 1292 M N 0.214 119.788 119.600 -0.043 0.000 2.123 1292 M HA -0.110 4.370 4.480 0.001 0.000 0.263 1292 M C 2.620 178.857 176.300 -0.106 0.000 1.069 1292 M CA 1.888 57.128 55.300 -0.100 0.000 1.133 1292 M CB -0.625 31.948 32.600 -0.044 0.000 1.356 1292 M HN 0.085 nan 8.290 nan 0.000 0.415 1293 E N 0.486 120.655 120.200 -0.052 0.000 2.097 1293 E HA -0.226 4.124 4.350 0.001 0.000 0.196 1293 E C 2.016 178.502 176.600 -0.191 0.000 1.000 1293 E CA 2.081 58.447 56.400 -0.058 0.000 0.804 1293 E CB -1.161 28.537 29.700 -0.002 0.000 0.740 1293 E HN 0.523 nan 8.360 nan 0.000 0.454 1294 S N -0.315 115.318 115.700 -0.112 0.000 2.351 1294 S HA -0.131 4.340 4.470 0.001 0.000 0.220 1294 S C 2.124 176.701 174.600 -0.038 0.000 1.035 1294 S CA 1.605 59.769 58.200 -0.060 0.000 1.031 1294 S CB -0.407 62.849 63.200 0.094 0.000 0.928 1294 S HN 0.571 nan 8.310 nan 0.000 0.433 1295 L N 1.757 122.905 121.223 -0.125 0.000 2.042 1295 L HA -0.098 4.243 4.340 0.001 0.000 0.210 1295 L C 2.405 179.238 176.870 -0.061 0.000 1.076 1295 L CA 2.075 56.763 54.840 -0.255 0.000 0.749 1295 L CB -1.291 40.297 42.059 -0.785 0.000 0.893 1295 L HN 0.430 nan 8.230 nan 0.000 0.432 1296 Q N -1.007 118.683 119.800 -0.185 0.000 2.050 1296 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 1296 Q C 2.417 178.359 176.000 -0.097 0.000 0.980 1296 Q CA 1.764 57.373 55.803 -0.323 0.000 0.840 1296 Q CB -0.134 28.210 28.738 -0.656 0.000 0.898 1296 Q HN 0.472 nan 8.270 nan 0.000 0.424 1297 R N 0.217 120.506 120.500 -0.352 0.000 2.083 1297 R HA -0.166 4.174 4.340 0.001 0.000 0.237 1297 R C 2.248 178.492 176.300 -0.094 0.000 1.137 1297 R CA 1.569 57.396 56.100 -0.455 0.000 0.951 1297 R CB -0.163 29.744 30.300 -0.655 0.000 0.851 1297 R HN 0.430 nan 8.270 nan 0.000 0.434 1298 Q N -0.678 119.118 119.800 -0.007 0.000 2.167 1298 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 1298 Q C 1.893 177.977 176.000 0.141 0.000 0.970 1298 Q CA 1.277 57.125 55.803 0.074 0.000 0.855 1298 Q CB -0.161 28.662 28.738 0.141 0.000 0.911 1298 Q HN 0.288 nan 8.270 nan 0.000 0.438 1299 F N 2.116 122.117 119.950 0.085 0.000 2.146 1299 F HA -0.188 4.340 4.527 0.001 0.000 0.298 1299 F C 1.835 177.717 175.800 0.137 0.000 1.096 1299 F CA 1.407 59.477 58.000 0.116 0.000 1.275 1299 F CB -0.057 39.040 39.000 0.162 0.000 1.008 1299 F HN -0.011 nan 8.300 nan 0.000 0.480 1300 D N 0.118 120.731 120.400 0.355 0.000 2.158 1300 D HA -0.210 4.431 4.640 0.001 0.000 0.197 1300 D C 2.115 178.504 176.300 0.148 0.000 0.995 1300 D CA 1.425 55.628 54.000 0.339 0.000 0.846 1300 D CB -0.167 40.909 40.800 0.460 0.000 0.941 1300 D HN 0.499 nan 8.370 nan 0.000 0.456 1301 Q N -0.335 119.498 119.800 0.055 0.000 2.016 1301 Q HA -0.045 4.295 4.340 0.001 0.000 0.200 1301 Q C 0.456 176.401 176.000 -0.092 0.000 0.978 1301 Q CA 1.108 56.904 55.803 -0.013 0.000 0.833 1301 Q CB 0.107 28.835 28.738 -0.017 0.000 0.895 1301 Q HN 0.440 nan 8.270 nan 0.000 0.427 1302 D N -1.534 118.796 120.400 -0.117 0.000 2.896 1302 D HA 0.059 4.699 4.640 0.001 0.000 0.241 1302 D C -0.273 175.859 176.300 -0.281 0.000 1.188 1302 D CA -0.487 53.396 54.000 -0.195 0.000 0.879 1302 D CB 1.118 41.836 40.800 -0.137 0.000 1.553 1302 D HN 0.025 nan 8.370 nan 0.000 0.515 1303 H N 2.040 120.762 119.070 -0.580 0.000 2.556 1303 H HA 0.121 4.677 4.556 0.001 0.000 0.268 1303 H C 0.480 175.562 175.328 -0.410 0.000 0.996 1303 H CA 0.332 55.838 56.048 -0.904 0.000 1.157 1303 H CB -0.232 29.145 29.762 -0.640 0.000 1.355 1303 H HN 0.507 nan 8.280 nan 0.000 0.597 1304 N N 0.230 118.862 118.700 -0.113 0.000 2.314 1304 N HA 0.040 4.780 4.740 0.001 0.000 0.200 1304 N C -0.120 175.396 175.510 0.011 0.000 1.135 1304 N CA -0.237 52.799 53.050 -0.023 0.000 0.835 1304 N CB 0.418 38.889 38.487 -0.026 0.000 0.989 1304 N HN 0.070 nan 8.380 nan 0.000 0.478 1305 L N 1.137 122.367 121.223 0.012 0.000 2.593 1305 L HA -0.076 4.264 4.340 0.001 0.000 0.287 1305 L C -0.035 176.897 176.870 0.103 0.000 1.243 1305 L CA 0.911 55.801 54.840 0.084 0.000 0.890 1305 L CB 0.338 42.509 42.059 0.187 0.000 1.134 1305 L HN 0.091 nan 8.230 nan 0.000 0.502 1306 D N 4.773 125.216 120.400 0.071 0.000 2.414 1306 D HA 0.161 4.801 4.640 0.001 0.000 0.232 1306 D C 1.010 177.327 176.300 0.029 0.000 1.070 1306 D CA -0.328 53.703 54.000 0.053 0.000 0.839 1306 D CB 1.009 41.835 40.800 0.043 0.000 1.079 1306 D HN 0.639 nan 8.370 nan 0.000 0.521 1307 L N 2.612 123.808 121.223 -0.044 0.000 2.275 1307 L HA -0.104 4.236 4.340 0.001 0.000 0.215 1307 L C 2.418 179.191 176.870 -0.161 0.000 1.119 1307 L CA 0.668 55.382 54.840 -0.209 0.000 0.790 1307 L CB -0.330 41.277 42.059 -0.753 0.000 0.919 1307 L HN 0.372 nan 8.230 nan 0.000 0.443 1308 A N 0.822 123.663 122.820 0.035 0.000 1.858 1308 A HA -0.210 4.110 4.320 0.001 0.000 0.216 1308 A C 2.323 179.948 177.584 0.070 0.000 1.190 1308 A CA 1.911 54.048 52.037 0.166 0.000 0.617 1308 A CB -0.785 18.313 19.000 0.164 0.000 0.827 1308 A HN 0.437 nan 8.150 nan 0.000 0.443 1309 E N -1.012 119.206 120.200 0.031 0.000 2.505 1309 E HA 0.265 4.615 4.350 0.001 0.000 0.197 1309 E C 1.278 177.849 176.600 -0.047 0.000 1.111 1309 E CA 1.515 57.914 56.400 -0.000 0.000 0.887 1309 E CB -1.195 28.507 29.700 0.003 0.000 0.913 1309 E HN 0.861 nan 8.360 nan 0.000 0.517 1310 K N -1.382 118.969 120.400 -0.082 0.000 2.477 1310 K HA 0.494 4.814 4.320 0.001 0.000 0.208 1310 K C 0.979 177.345 176.600 -0.391 0.000 1.117 1310 K CA 1.336 57.484 56.287 -0.233 0.000 1.039 1310 K CB -1.131 31.242 32.500 -0.211 0.000 0.937 1310 K HN 1.207 nan 8.250 nan 0.000 0.570 1311 D N -0.181 120.113 120.400 -0.177 0.000 2.689 1311 D HA -0.144 4.496 4.640 0.001 0.000 0.237 1311 D C -0.143 176.065 176.300 -0.153 0.000 1.148 1311 D CA 0.951 54.880 54.000 -0.119 0.000 0.656 1311 D CB -2.761 37.967 40.800 -0.120 0.000 1.050 1311 D HN 0.644 nan 8.370 nan 0.000 0.426 1312 F N 0.214 120.169 119.950 0.008 0.000 2.385 1312 F HA 0.487 5.014 4.527 0.001 0.000 0.336 1312 F C 1.701 177.544 175.800 0.072 0.000 1.100 1312 F CA -0.480 57.525 58.000 0.008 0.000 1.116 1312 F CB 1.841 40.808 39.000 -0.056 0.000 1.166 1312 F HN 0.171 nan 8.300 nan 0.000 0.511 1313 T N 2.437 117.163 114.554 0.286 0.000 2.937 1313 T HA -0.076 4.275 4.350 0.001 0.000 0.316 1313 T C 1.154 175.974 174.700 0.198 0.000 1.079 1313 T CA -0.326 61.885 62.100 0.185 0.000 1.131 1313 T CB 1.351 70.294 68.868 0.126 0.000 1.000 1313 T HN 0.591 nan 8.240 nan 0.000 0.549 1314 V N 2.370 122.374 119.914 0.150 0.000 2.343 1314 V HA -0.180 3.940 4.120 0.001 0.000 0.247 1314 V C 2.187 178.307 176.094 0.043 0.000 1.051 1314 V CA 1.843 64.216 62.300 0.121 0.000 1.036 1314 V CB -0.554 31.282 31.823 0.022 0.000 0.654 1314 V HN 0.745 nan 8.190 nan 0.000 0.451 1315 N N -0.074 118.636 118.700 0.016 0.000 2.223 1315 N HA -0.133 4.608 4.740 0.001 0.000 0.185 1315 N C 1.805 177.319 175.510 0.007 0.000 1.016 1315 N CA 1.984 55.026 53.050 -0.013 0.000 0.863 1315 N CB -0.485 38.000 38.487 -0.003 0.000 0.983 1315 N HN 0.538 nan 8.380 nan 0.000 0.429 1316 T N 0.537 115.112 114.554 0.034 0.000 2.777 1316 T HA -0.016 4.334 4.350 0.001 0.000 0.266 1316 T C 2.113 176.785 174.700 -0.047 0.000 1.040 1316 T CA 0.672 62.775 62.100 0.005 0.000 1.141 1316 T CB -0.068 68.828 68.868 0.046 0.000 0.868 1316 T HN -0.015 nan 8.240 nan 0.000 0.444 1317 V N 1.534 121.434 119.914 -0.024 0.000 2.548 1317 V HA -0.056 4.064 4.120 0.001 0.000 0.249 1317 V C 2.811 178.915 176.094 0.016 0.000 1.055 1317 V CA 1.393 63.663 62.300 -0.049 0.000 1.065 1317 V CB -1.094 30.747 31.823 0.029 0.000 0.681 1317 V HN 0.488 nan 8.190 nan 0.000 0.462 1318 A N 0.841 123.673 122.820 0.020 0.000 1.873 1318 A HA -0.064 4.256 4.320 0.001 0.000 0.215 1318 A C 2.426 180.130 177.584 0.200 0.000 1.186 1318 A CA 1.898 53.968 52.037 0.055 0.000 0.616 1318 A CB -1.234 17.591 19.000 -0.292 0.000 0.823 1318 A HN 0.502 nan 8.150 nan 0.000 0.442 1319 G N -0.712 108.147 108.800 0.098 0.000 2.422 1319 G HA2 0.058 4.019 3.960 0.001 0.000 0.218 1319 G HA3 0.058 4.019 3.960 0.001 0.000 0.218 1319 G C 1.640 176.608 174.900 0.113 0.000 1.140 1319 G CA 1.284 46.441 45.100 0.095 0.000 0.775 1319 G HN 0.795 nan 8.290 nan 0.000 0.545 1320 A N 0.241 123.121 122.820 0.100 0.000 2.014 1320 A HA 0.156 4.477 4.320 0.001 0.000 0.218 1320 A C 2.215 180.003 177.584 0.339 0.000 1.163 1320 A CA 1.627 53.761 52.037 0.162 0.000 0.652 1320 A CB -0.292 18.779 19.000 0.118 0.000 0.808 1320 A HN 0.363 nan 8.150 nan 0.000 0.449 1321 M N -0.265 119.486 119.600 0.252 0.000 2.123 1321 M HA -0.077 4.403 4.480 0.001 0.000 0.263 1321 M C 1.815 178.377 176.300 0.436 0.000 1.069 1321 M CA 1.711 57.179 55.300 0.280 0.000 1.133 1321 M CB -0.580 32.154 32.600 0.223 0.000 1.356 1321 M HN 0.342 nan 8.290 nan 0.000 0.415 1322 K N -0.448 120.193 120.400 0.401 0.000 2.057 1322 K HA -0.150 4.170 4.320 0.001 0.000 0.207 1322 K C 2.116 178.898 176.600 0.304 0.000 1.049 1322 K CA 1.728 58.229 56.287 0.357 0.000 0.931 1322 K CB -0.351 32.197 32.500 0.080 0.000 0.714 1322 K HN 0.333 nan 8.250 nan 0.000 0.440 1323 S N 0.715 116.545 115.700 0.217 0.000 2.387 1323 S HA -0.200 4.270 4.470 0.001 0.000 0.230 1323 S C 1.736 176.432 174.600 0.159 0.000 1.035 1323 S CA 1.233 59.514 58.200 0.136 0.000 1.014 1323 S CB -0.374 62.870 63.200 0.073 0.000 0.836 1323 S HN 0.369 nan 8.310 nan 0.000 0.466 1324 F N 0.911 120.929 119.950 0.114 0.000 2.161 1324 F HA -0.066 4.462 4.527 0.001 0.000 0.300 1324 F C 1.471 177.231 175.800 -0.066 0.000 1.089 1324 F CA 1.558 59.594 58.000 0.060 0.000 1.282 1324 F CB -0.414 38.618 39.000 0.053 0.000 1.010 1324 F HN 0.264 nan 8.300 nan 0.000 0.485 1325 F N 0.535 120.595 119.950 0.183 0.000 2.234 1325 F HA -0.061 4.466 4.527 0.001 0.000 0.296 1325 F C 2.776 178.535 175.800 -0.069 0.000 1.089 1325 F CA 1.223 59.244 58.000 0.035 0.000 1.343 1325 F CB -1.154 37.968 39.000 0.204 0.000 1.040 1325 F HN 0.039 nan 8.300 nan 0.000 0.498 1326 S N -0.933 114.845 115.700 0.131 0.000 2.522 1326 S HA -0.061 4.410 4.470 0.001 0.000 0.227 1326 S C 1.478 176.050 174.600 -0.046 0.000 0.986 1326 S CA 0.653 58.870 58.200 0.028 0.000 0.929 1326 S CB -0.400 62.807 63.200 0.013 0.000 0.769 1326 S HN 0.458 nan 8.310 nan 0.000 0.529 1327 E N 0.564 120.702 120.200 -0.105 0.000 2.400 1327 E HA 0.267 4.617 4.350 0.001 0.000 0.195 1327 E C -0.082 176.388 176.600 -0.217 0.000 1.012 1327 E CA -0.252 56.054 56.400 -0.156 0.000 0.875 1327 E CB 0.047 29.655 29.700 -0.153 0.000 0.859 1327 E HN 0.490 nan 8.360 nan 0.000 0.498 1328 L N 2.162 123.216 121.223 -0.283 0.000 2.525 1328 L HA -0.021 4.319 4.340 0.001 0.000 0.278 1328 L C -1.468 175.309 176.870 -0.154 0.000 1.218 1328 L CA -1.068 53.605 54.840 -0.279 0.000 0.878 1328 L CB 0.275 42.184 42.059 -0.249 0.000 1.127 1328 L HN -0.079 nan 8.230 nan 0.000 0.492 1329 P HA -0.132 nan 4.420 nan 0.000 0.216 1329 P C -0.457 176.813 177.300 -0.050 0.000 1.153 1329 P CA 1.416 64.466 63.100 -0.082 0.000 0.858 1329 P CB 0.197 31.850 31.700 -0.078 0.000 0.789 1330 D N -1.354 119.006 120.400 -0.068 0.000 2.481 1330 D HA 0.255 4.895 4.640 0.001 0.000 0.244 1330 D C -2.489 173.733 176.300 -0.129 0.000 1.057 1330 D CA -1.975 51.981 54.000 -0.074 0.000 0.848 1330 D CB 1.111 41.870 40.800 -0.068 0.000 1.388 1330 D HN 0.006 nan 8.370 nan 0.000 0.475 1331 P HA -0.015 nan 4.420 nan 0.000 0.269 1331 P C 1.052 178.232 177.300 -0.201 0.000 1.209 1331 P CA -0.561 62.396 63.100 -0.237 0.000 0.776 1331 P CB 1.259 32.687 31.700 -0.454 0.000 0.876 1332 L N 4.095 125.260 121.223 -0.097 0.000 2.013 1332 L HA -0.118 4.222 4.340 0.001 0.000 0.212 1332 L C 0.751 177.502 176.870 -0.198 0.000 1.073 1332 L CA 1.868 56.673 54.840 -0.058 0.000 0.753 1332 L CB -0.520 41.512 42.059 -0.045 0.000 0.890 1332 L HN 0.117 nan 8.230 nan 0.000 0.432 1333 V N 2.101 121.832 119.914 -0.305 0.000 2.339 1333 V HA 0.249 4.369 4.120 0.001 0.000 0.261 1333 V C -2.088 173.700 176.094 -0.510 0.000 1.058 1333 V CA -1.566 60.453 62.300 -0.468 0.000 0.897 1333 V CB 0.179 31.740 31.823 -0.436 0.000 1.052 1333 V HN 0.184 nan 8.190 nan 0.000 0.480 1334 P HA 0.091 nan 4.420 nan 0.000 0.269 1334 P C 0.178 177.257 177.300 -0.370 0.000 1.209 1334 P CA 0.002 62.832 63.100 -0.450 0.000 0.776 1334 P CB 0.480 31.960 31.700 -0.366 0.000 0.876 1335 Y N 1.478 121.693 120.300 -0.141 0.000 2.207 1335 Y HA -0.267 4.283 4.550 0.001 0.000 0.287 1335 Y C 2.310 178.161 175.900 -0.081 0.000 1.156 1335 Y CA 1.908 59.952 58.100 -0.093 0.000 1.182 1335 Y CB -1.139 37.285 38.460 -0.061 0.000 0.979 1335 Y HN 0.443 nan 8.280 nan 0.000 0.521 1336 N N -0.219 118.511 118.700 0.050 0.000 2.120 1336 N HA -0.186 4.554 4.740 0.001 0.000 0.188 1336 N C 1.523 177.015 175.510 -0.029 0.000 1.024 1336 N CA 1.747 54.803 53.050 0.009 0.000 0.852 1336 N CB -0.669 37.810 38.487 -0.014 0.000 1.003 1336 N HN 0.274 nan 8.380 nan 0.000 0.424 1337 M N 1.200 120.718 119.600 -0.137 0.000 2.213 1337 M HA -0.042 4.438 4.480 0.001 0.000 0.263 1337 M C 2.092 178.373 176.300 -0.031 0.000 1.062 1337 M CA 1.151 56.356 55.300 -0.159 0.000 1.105 1337 M CB -1.013 31.250 32.600 -0.561 0.000 1.385 1337 M HN 0.289 nan 8.290 nan 0.000 0.417 1338 Q N 0.144 119.929 119.800 -0.025 0.000 2.084 1338 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 1338 Q C 2.124 178.205 176.000 0.134 0.000 0.978 1338 Q CA 1.316 57.172 55.803 0.088 0.000 0.844 1338 Q CB -0.283 28.530 28.738 0.124 0.000 0.898 1338 Q HN 0.517 nan 8.270 nan 0.000 0.426 1339 I N 1.250 121.882 120.570 0.103 0.000 2.127 1339 I HA -0.302 3.869 4.170 0.001 0.000 0.241 1339 I C 1.706 177.873 176.117 0.084 0.000 1.075 1339 I CA 1.224 62.578 61.300 0.090 0.000 1.334 1339 I CB -0.412 37.628 38.000 0.066 0.000 1.040 1339 I HN 0.117 nan 8.210 nan 0.000 0.405 1340 D N 0.959 121.410 120.400 0.084 0.000 2.117 1340 D HA -0.129 4.512 4.640 0.001 0.000 0.197 1340 D C 2.397 178.773 176.300 0.127 0.000 0.987 1340 D CA 1.184 55.242 54.000 0.097 0.000 0.829 1340 D CB -0.352 40.510 40.800 0.103 0.000 0.961 1340 D HN 0.298 nan 8.370 nan 0.000 0.460 1341 L N 0.475 121.791 121.223 0.155 0.000 2.012 1341 L HA -0.185 4.156 4.340 0.001 0.000 0.210 1341 L C 2.563 179.517 176.870 0.139 0.000 1.073 1341 L CA 0.864 55.816 54.840 0.188 0.000 0.748 1341 L CB -0.424 41.775 42.059 0.234 0.000 0.891 1341 L HN -0.036 nan 8.230 nan 0.000 0.431 1342 V N -0.650 119.327 119.914 0.104 0.000 2.407 1342 V HA -0.222 3.898 4.120 0.001 0.000 0.248 1342 V C 2.520 178.661 176.094 0.079 0.000 1.055 1342 V CA 1.468 63.796 62.300 0.046 0.000 1.049 1342 V CB -0.469 31.347 31.823 -0.013 0.000 0.662 1342 V HN 0.420 nan 8.190 nan 0.000 0.455 1343 E N 0.510 120.755 120.200 0.075 0.000 2.031 1343 E HA -0.189 4.161 4.350 0.001 0.000 0.193 1343 E C 2.437 179.079 176.600 0.070 0.000 0.994 1343 E CA 1.558 57.994 56.400 0.061 0.000 0.800 1343 E CB -0.589 29.144 29.700 0.056 0.000 0.752 1343 E HN 0.549 nan 8.360 nan 0.000 0.447 1344 A N 1.108 123.986 122.820 0.096 0.000 1.917 1344 A HA -0.261 4.060 4.320 0.001 0.000 0.219 1344 A C 2.026 179.664 177.584 0.090 0.000 1.182 1344 A CA 2.167 54.262 52.037 0.097 0.000 0.633 1344 A CB -1.007 18.070 19.000 0.127 0.000 0.819 1344 A HN 0.352 nan 8.150 nan 0.000 0.448 1345 H N 0.221 119.293 119.070 0.004 0.000 2.492 1345 H HA -0.077 4.479 4.556 0.000 0.000 0.296 1345 H C 1.766 177.074 175.328 -0.033 0.000 1.095 1345 H CA 1.936 57.968 56.048 -0.026 0.000 1.281 1345 H CB -0.132 29.599 29.762 -0.052 0.000 1.374 1345 H HN 0.525 nan 8.280 nan 0.000 0.545 1346 K N -0.016 120.336 120.400 -0.079 0.000 2.209 1346 K HA -0.033 4.287 4.320 0.001 0.000 0.204 1346 K C 0.318 176.840 176.600 -0.131 0.000 1.048 1346 K CA 0.667 56.881 56.287 -0.122 0.000 0.940 1346 K CB 0.099 32.573 32.500 -0.044 0.000 0.729 1346 K HN 0.325 nan 8.250 nan 0.000 0.451 1347 I N 2.961 123.477 120.570 -0.090 0.000 2.662 1347 I HA -0.108 4.062 4.170 0.001 0.000 0.285 1347 I C 1.141 177.193 176.117 -0.109 0.000 1.161 1347 I CA -0.140 61.118 61.300 -0.069 0.000 1.415 1347 I CB 0.374 38.359 38.000 -0.024 0.000 1.385 1347 I HN 0.150 nan 8.210 nan 0.000 0.552 1348 N N 4.060 122.703 118.700 -0.095 0.000 2.300 1348 N HA -0.093 4.648 4.740 0.001 0.000 0.179 1348 N C 0.415 175.877 175.510 -0.081 0.000 1.016 1348 N CA 0.701 53.689 53.050 -0.103 0.000 0.876 1348 N CB -0.049 38.389 38.487 -0.082 0.000 0.979 1348 N HN 0.663 nan 8.380 nan 0.000 0.432 1349 D N 0.315 120.679 120.400 -0.060 0.000 2.390 1349 D HA 0.032 4.672 4.640 0.001 0.000 0.249 1349 D C 1.292 177.554 176.300 -0.064 0.000 1.144 1349 D CA -0.301 53.667 54.000 -0.053 0.000 0.880 1349 D CB 1.092 41.871 40.800 -0.034 0.000 1.182 1349 D HN -0.185 nan 8.370 nan 0.000 0.451 1350 R N 3.091 123.543 120.500 -0.080 0.000 2.073 1350 R HA -0.144 4.197 4.340 0.001 0.000 0.234 1350 R C 1.723 177.930 176.300 -0.155 0.000 1.134 1350 R CA 2.009 58.043 56.100 -0.110 0.000 0.952 1350 R CB -0.465 29.766 30.300 -0.116 0.000 0.850 1350 R HN 0.755 nan 8.270 nan 0.000 0.433 1351 E N -0.431 119.678 120.200 -0.152 0.000 2.051 1351 E HA -0.237 4.113 4.350 0.001 0.000 0.192 1351 E C 1.761 178.310 176.600 -0.085 0.000 0.991 1351 E CA 1.188 57.467 56.400 -0.202 0.000 0.799 1351 E CB 0.020 29.658 29.700 -0.104 0.000 0.748 1351 E HN 0.320 nan 8.360 nan 0.000 0.449 1352 Q N 0.714 120.529 119.800 0.026 0.000 2.061 1352 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 1352 Q C 2.100 178.139 176.000 0.066 0.000 0.984 1352 Q CA 1.496 57.357 55.803 0.098 0.000 0.846 1352 Q CB -0.382 28.382 28.738 0.043 0.000 0.902 1352 Q HN 0.270 nan 8.270 nan 0.000 0.421 1353 K N 0.450 120.847 120.400 -0.005 0.000 2.032 1353 K HA -0.124 4.197 4.320 0.001 0.000 0.209 1353 K C 2.237 178.852 176.600 0.025 0.000 1.048 1353 K CA 0.956 57.244 56.287 0.002 0.000 0.927 1353 K CB -0.115 32.363 32.500 -0.036 0.000 0.712 1353 K HN 0.126 nan 8.250 nan 0.000 0.441 1354 L N -0.350 120.821 121.223 -0.087 0.000 2.093 1354 L HA -0.181 4.159 4.340 0.001 0.000 0.208 1354 L C 2.259 179.183 176.870 0.090 0.000 1.085 1354 L CA 1.418 56.194 54.840 -0.107 0.000 0.755 1354 L CB -0.520 41.172 42.059 -0.611 0.000 0.904 1354 L HN 0.342 nan 8.230 nan 0.000 0.435 1355 H N -0.510 118.644 119.070 0.140 0.000 2.293 1355 H HA -0.154 4.402 4.556 0.000 0.000 0.300 1355 H C 2.352 177.781 175.328 0.169 0.000 1.082 1355 H CA 1.357 57.524 56.048 0.199 0.000 1.308 1355 H CB -0.132 29.703 29.762 0.121 0.000 1.375 1355 H HN 0.363 nan 8.280 nan 0.000 0.495 1356 A N 0.880 123.849 122.820 0.248 0.000 1.903 1356 A HA -0.225 4.095 4.320 0.001 0.000 0.219 1356 A C 2.361 180.070 177.584 0.208 0.000 1.191 1356 A CA 1.874 54.020 52.037 0.183 0.000 0.638 1356 A CB -0.976 18.102 19.000 0.129 0.000 0.823 1356 A HN 0.341 nan 8.150 nan 0.000 0.451 1357 L N -1.086 120.280 121.223 0.238 0.000 2.056 1357 L HA -0.168 4.173 4.340 0.001 0.000 0.207 1357 L C 2.655 179.747 176.870 0.370 0.000 1.078 1357 L CA 1.882 56.881 54.840 0.265 0.000 0.749 1357 L CB -0.348 41.803 42.059 0.154 0.000 0.901 1357 L HN 0.449 nan 8.230 nan 0.000 0.433 1358 K N -0.252 120.436 120.400 0.481 0.000 2.147 1358 K HA -0.196 4.125 4.320 0.001 0.000 0.205 1358 K C 2.053 178.785 176.600 0.221 0.000 1.049 1358 K CA 1.044 57.568 56.287 0.394 0.000 0.936 1358 K CB 0.130 32.744 32.500 0.190 0.000 0.722 1358 K HN 0.175 nan 8.250 nan 0.000 0.446 1359 E N 0.417 120.741 120.200 0.207 0.000 2.058 1359 E HA -0.165 4.185 4.350 0.001 0.000 0.194 1359 E C 2.032 178.732 176.600 0.167 0.000 0.997 1359 E CA 1.175 57.668 56.400 0.155 0.000 0.801 1359 E CB -0.232 29.551 29.700 0.139 0.000 0.746 1359 E HN 0.125 nan 8.360 nan 0.000 0.450 1360 V N 1.481 121.520 119.914 0.208 0.000 2.407 1360 V HA -0.244 3.876 4.120 0.001 0.000 0.248 1360 V C 2.525 178.807 176.094 0.314 0.000 1.055 1360 V CA 1.377 63.829 62.300 0.254 0.000 1.049 1360 V CB -0.515 31.483 31.823 0.290 0.000 0.662 1360 V HN 0.184 nan 8.190 nan 0.000 0.455 1361 L N 0.167 121.511 121.223 0.202 0.000 2.187 1361 L HA -0.168 4.172 4.340 0.001 0.000 0.213 1361 L C 2.282 179.201 176.870 0.082 0.000 1.100 1361 L CA 1.880 56.694 54.840 -0.044 0.000 0.765 1361 L CB -0.684 41.358 42.059 -0.029 0.000 0.904 1361 L HN 0.255 nan 8.230 nan 0.000 0.437 1362 K N -0.844 119.623 120.400 0.111 0.000 2.288 1362 K HA -0.091 4.229 4.320 0.001 0.000 0.201 1362 K C 1.636 178.296 176.600 0.100 0.000 1.048 1362 K CA 0.882 57.200 56.287 0.053 0.000 0.956 1362 K CB 0.002 32.530 32.500 0.046 0.000 0.746 1362 K HN 0.306 nan 8.250 nan 0.000 0.461 1363 K N 0.062 120.581 120.400 0.200 0.000 2.404 1363 K HA 0.083 4.404 4.320 0.001 0.000 0.194 1363 K C -0.220 176.522 176.600 0.236 0.000 1.023 1363 K CA -0.180 56.214 56.287 0.178 0.000 1.094 1363 K CB 0.228 32.814 32.500 0.143 0.000 0.841 1363 K HN -0.060 nan 8.250 nan 0.000 0.523 1364 F N 2.621 122.595 119.950 0.040 0.000 2.563 1364 F HA 0.060 4.588 4.527 0.000 0.000 0.363 1364 F C -1.697 174.126 175.800 0.038 0.000 1.123 1364 F CA -2.437 55.590 58.000 0.045 0.000 1.307 1364 F CB -0.242 38.839 39.000 0.135 0.000 1.115 1364 F HN -0.087 nan 8.300 nan 0.000 0.592 1365 P HA -0.052 nan 4.420 nan 0.000 0.264 1365 P C 0.575 177.979 177.300 0.172 0.000 1.183 1365 P CA 0.131 63.286 63.100 0.091 0.000 0.763 1365 P CB 0.534 32.247 31.700 0.023 0.000 0.807 1366 K N 2.461 122.938 120.400 0.129 0.000 2.097 1366 K HA -0.210 4.110 4.320 0.001 0.000 0.206 1366 K C 1.405 178.113 176.600 0.180 0.000 1.049 1366 K CA 1.571 57.949 56.287 0.152 0.000 0.933 1366 K CB -0.012 32.540 32.500 0.087 0.000 0.717 1366 K HN 0.299 nan 8.250 nan 0.000 0.442 1367 E N 0.746 121.023 120.200 0.128 0.000 2.049 1367 E HA -0.204 4.146 4.350 0.001 0.000 0.198 1367 E C 1.667 178.361 176.600 0.157 0.000 1.007 1367 E CA 2.062 58.532 56.400 0.116 0.000 0.809 1367 E CB -0.265 29.481 29.700 0.076 0.000 0.749 1367 E HN 0.407 nan 8.360 nan 0.000 0.450 1368 N N -0.683 118.121 118.700 0.173 0.000 2.142 1368 N HA -0.143 4.597 4.740 0.001 0.000 0.186 1368 N C 1.656 177.360 175.510 0.323 0.000 1.023 1368 N CA 1.387 54.561 53.050 0.208 0.000 0.852 1368 N CB -0.407 38.154 38.487 0.123 0.000 0.998 1368 N HN 0.298 nan 8.380 nan 0.000 0.424 1369 H N 0.847 120.097 119.070 0.299 0.000 2.352 1369 H HA -0.045 4.512 4.556 0.000 0.000 0.299 1369 H C 1.496 176.945 175.328 0.202 0.000 1.097 1369 H CA 1.551 57.769 56.048 0.285 0.000 1.311 1369 H CB 0.191 30.089 29.762 0.227 0.000 1.377 1369 H HN 0.084 nan 8.280 nan 0.000 0.504 1370 E N 0.061 120.415 120.200 0.256 0.000 2.031 1370 E HA -0.122 4.228 4.350 0.001 0.000 0.193 1370 E C 2.608 179.250 176.600 0.070 0.000 0.994 1370 E CA 1.231 57.717 56.400 0.144 0.000 0.800 1370 E CB -0.551 29.234 29.700 0.141 0.000 0.752 1370 E HN 0.399 nan 8.360 nan 0.000 0.447 1371 V N 1.205 121.192 119.914 0.122 0.000 2.358 1371 V HA -0.214 3.906 4.120 0.001 0.000 0.246 1371 V C 2.189 178.344 176.094 0.101 0.000 1.047 1371 V CA 1.557 63.948 62.300 0.151 0.000 1.035 1371 V CB -0.616 31.364 31.823 0.261 0.000 0.658 1371 V HN 0.102 nan 8.190 nan 0.000 0.452 1372 F N 1.319 121.203 119.950 -0.110 0.000 2.095 1372 F HA -0.212 4.315 4.527 0.000 0.000 0.298 1372 F C 2.508 178.017 175.800 -0.485 0.000 1.104 1372 F CA 2.249 60.087 58.000 -0.268 0.000 1.232 1372 F CB -0.412 38.453 39.000 -0.225 0.000 0.987 1372 F HN 0.013 nan 8.300 nan 0.000 0.475 1373 K N -1.017 119.012 120.400 -0.618 0.000 2.009 1373 K HA -0.300 4.021 4.320 0.001 0.000 0.210 1373 K C 2.294 178.480 176.600 -0.690 0.000 1.049 1373 K CA 2.022 57.623 56.287 -1.143 0.000 0.929 1373 K CB -0.915 31.160 32.500 -0.707 0.000 0.714 1373 K HN 0.387 nan 8.250 nan 0.000 0.440 1374 Y N 1.402 121.455 120.300 -0.413 0.000 2.070 1374 Y HA -0.288 4.263 4.550 0.000 0.000 0.280 1374 Y C 2.106 177.848 175.900 -0.264 0.000 1.148 1374 Y CA 1.901 59.851 58.100 -0.250 0.000 1.125 1374 Y CB -0.446 37.941 38.460 -0.121 0.000 0.975 1374 Y HN -0.138 nan 8.280 nan 0.000 0.492 1375 V N 0.367 120.196 119.914 -0.142 0.000 2.287 1375 V HA -0.358 3.762 4.120 0.001 0.000 0.248 1375 V C 2.360 178.164 176.094 -0.484 0.000 1.053 1375 V CA 1.916 64.055 62.300 -0.268 0.000 1.027 1375 V CB -0.764 30.860 31.823 -0.332 0.000 0.646 1375 V HN 0.434 nan 8.190 nan 0.000 0.447 1376 I N 1.021 121.179 120.570 -0.687 0.000 2.226 1376 I HA -0.176 3.994 4.170 0.001 0.000 0.245 1376 I C 2.642 178.487 176.117 -0.455 0.000 1.100 1376 I CA 2.069 62.965 61.300 -0.674 0.000 1.374 1376 I CB -1.472 36.000 38.000 -0.880 0.000 1.057 1376 I HN 0.436 nan 8.210 nan 0.000 0.413 1377 S N 0.084 115.520 115.700 -0.441 0.000 2.368 1377 S HA -0.273 4.198 4.470 0.001 0.000 0.225 1377 S C 1.987 176.443 174.600 -0.241 0.000 1.030 1377 S CA 1.486 59.530 58.200 -0.259 0.000 0.999 1377 S CB -0.915 62.175 63.200 -0.183 0.000 0.844 1377 S HN 0.546 nan 8.310 nan 0.000 0.459 1378 H N 2.240 121.072 119.070 -0.396 0.000 2.353 1378 H HA 0.013 4.570 4.556 0.001 0.000 0.298 1378 H C 1.777 176.945 175.328 -0.266 0.000 1.103 1378 H CA 1.771 57.619 56.048 -0.334 0.000 1.293 1378 H CB -0.613 28.926 29.762 -0.373 0.000 1.372 1378 H HN 0.327 nan 8.280 nan 0.000 0.501 1379 L N 0.205 121.107 121.223 -0.535 0.000 2.093 1379 L HA -0.167 4.174 4.340 0.001 0.000 0.208 1379 L C 2.635 179.273 176.870 -0.387 0.000 1.085 1379 L CA 1.373 55.892 54.840 -0.534 0.000 0.755 1379 L CB -0.625 41.115 42.059 -0.531 0.000 0.904 1379 L HN 0.506 nan 8.230 nan 0.000 0.435 1380 N N 0.932 119.426 118.700 -0.342 0.000 2.149 1380 N HA -0.263 4.478 4.740 0.001 0.000 0.188 1380 N C 1.900 177.058 175.510 -0.587 0.000 1.019 1380 N CA 1.498 54.336 53.050 -0.355 0.000 0.857 1380 N CB 0.102 38.451 38.487 -0.229 0.000 0.997 1380 N HN 0.335 nan 8.380 nan 0.000 0.426 1381 K N 0.636 120.782 120.400 -0.422 0.000 2.025 1381 K HA -0.048 4.272 4.320 0.001 0.000 0.207 1381 K C 2.073 178.524 176.600 -0.248 0.000 1.049 1381 K CA 0.924 57.017 56.287 -0.324 0.000 0.933 1381 K CB 0.004 32.432 32.500 -0.119 0.000 0.714 1381 K HN -0.026 nan 8.250 nan 0.000 0.438 1382 V N 1.749 121.501 119.914 -0.270 0.000 2.324 1382 V HA -0.291 3.829 4.120 0.001 0.000 0.250 1382 V C 2.422 178.457 176.094 -0.100 0.000 1.060 1382 V CA 2.274 64.481 62.300 -0.155 0.000 1.042 1382 V CB -0.728 31.006 31.823 -0.148 0.000 0.650 1382 V HN 0.580 nan 8.190 nan 0.000 0.450 1383 S N -0.808 114.792 115.700 -0.166 0.000 2.447 1383 S HA -0.230 4.240 4.470 0.001 0.000 0.233 1383 S C 1.793 176.399 174.600 0.009 0.000 1.006 1383 S CA 1.188 59.336 58.200 -0.087 0.000 0.957 1383 S CB -0.606 62.527 63.200 -0.112 0.000 0.773 1383 S HN 0.707 nan 8.310 nan 0.000 0.507 1384 H N 1.153 120.216 119.070 -0.013 0.000 2.546 1384 H HA 0.238 4.794 4.556 0.000 0.000 0.277 1384 H C 1.126 176.454 175.328 -0.000 0.000 1.004 1384 H CA 0.829 56.876 56.048 -0.003 0.000 1.231 1384 H CB -0.370 29.392 29.762 -0.000 0.000 1.382 1384 H HN 0.482 nan 8.280 nan 0.000 0.580 1385 N N 0.672 119.434 118.700 0.103 0.000 2.328 1385 N HA -0.044 4.696 4.740 0.001 0.000 0.247 1385 N C 1.042 176.578 175.510 0.044 0.000 1.165 1385 N CA -0.082 53.005 53.050 0.061 0.000 0.873 1385 N CB -0.142 38.370 38.487 0.041 0.000 1.125 1385 N HN 0.379 nan 8.380 nan 0.000 0.513 1386 N N 0.025 118.755 118.700 0.050 0.000 2.223 1386 N HA -0.176 4.564 4.740 0.001 0.000 0.185 1386 N C 1.207 176.737 175.510 0.034 0.000 1.016 1386 N CA 1.148 54.223 53.050 0.041 0.000 0.863 1386 N CB 0.061 38.575 38.487 0.045 0.000 0.983 1386 N HN 0.024 nan 8.380 nan 0.000 0.429 1387 K N 0.176 120.596 120.400 0.032 0.000 2.113 1387 K HA -0.068 4.252 4.320 0.001 0.000 0.208 1387 K C 1.844 178.456 176.600 0.020 0.000 1.047 1387 K CA 1.154 57.456 56.287 0.024 0.000 0.928 1387 K CB -0.404 32.109 32.500 0.021 0.000 0.716 1387 K HN 0.236 nan 8.250 nan 0.000 0.446 1388 V N 2.278 122.204 119.914 0.020 0.000 2.341 1388 V HA -0.179 3.941 4.120 0.001 0.000 0.240 1388 V C 1.723 177.826 176.094 0.015 0.000 1.035 1388 V CA 1.841 64.150 62.300 0.015 0.000 1.033 1388 V CB -0.547 31.283 31.823 0.012 0.000 0.678 1388 V HN 0.419 nan 8.190 nan 0.000 0.464 1389 N N 0.603 119.314 118.700 0.018 0.000 2.412 1389 N HA 0.012 4.753 4.740 0.001 0.000 0.184 1389 N C 0.941 176.466 175.510 0.026 0.000 1.101 1389 N CA 0.446 53.506 53.050 0.017 0.000 0.881 1389 N CB -0.174 38.321 38.487 0.014 0.000 0.969 1389 N HN 0.446 nan 8.380 nan 0.000 0.459 1390 L N -2.444 118.796 121.223 0.029 0.000 5.081 1390 L HA -0.178 4.162 4.340 0.001 0.000 0.423 1390 L C -0.571 176.325 176.870 0.043 0.000 1.019 1390 L CA 0.500 55.360 54.840 0.033 0.000 1.223 1390 L CB -1.441 40.636 42.059 0.030 0.000 1.940 1390 L HN 0.249 nan 8.230 nan 0.000 0.675 1391 M N 1.691 121.320 119.600 0.048 0.000 2.852 1391 M HA 0.256 4.736 4.480 0.001 0.000 0.321 1391 M C 1.065 177.395 176.300 0.050 0.000 1.337 1391 M CA 0.178 55.515 55.300 0.063 0.000 1.406 1391 M CB -0.082 32.572 32.600 0.090 0.000 1.152 1391 M HN 0.193 nan 8.290 nan 0.000 0.508 1392 T N -1.151 113.433 114.554 0.049 0.000 2.795 1392 T HA 0.143 4.494 4.350 0.001 0.000 0.314 1392 T C 1.424 176.150 174.700 0.043 0.000 1.069 1392 T CA -0.078 62.049 62.100 0.045 0.000 1.071 1392 T CB 0.428 69.324 68.868 0.047 0.000 0.988 1392 T HN 0.620 nan 8.240 nan 0.000 0.543 1393 S N -0.083 115.637 115.700 0.033 0.000 2.400 1393 S HA -0.192 4.279 4.470 0.001 0.000 0.232 1393 S C 1.830 176.468 174.600 0.064 0.000 1.025 1393 S CA 1.154 59.372 58.200 0.030 0.000 0.993 1393 S CB -0.696 62.518 63.200 0.023 0.000 0.808 1393 S HN 0.892 nan 8.310 nan 0.000 0.478 1394 E N 2.073 122.314 120.200 0.069 0.000 2.038 1394 E HA -0.245 4.105 4.350 0.001 0.000 0.195 1394 E C 1.719 178.385 176.600 0.111 0.000 1.000 1394 E CA 1.471 57.925 56.400 0.089 0.000 0.803 1394 E CB -0.220 29.524 29.700 0.074 0.000 0.750 1394 E HN 0.417 nan 8.360 nan 0.000 0.448 1395 N N 0.694 119.451 118.700 0.094 0.000 2.069 1395 N HA -0.176 4.565 4.740 0.001 0.000 0.191 1395 N C 2.046 177.631 175.510 0.126 0.000 1.031 1395 N CA 1.115 54.226 53.050 0.101 0.000 0.852 1395 N CB -0.459 38.078 38.487 0.084 0.000 1.018 1395 N HN 0.232 nan 8.380 nan 0.000 0.423 1396 L N 0.894 122.192 121.223 0.124 0.000 2.042 1396 L HA -0.183 4.157 4.340 0.001 0.000 0.210 1396 L C 2.387 179.394 176.870 0.229 0.000 1.076 1396 L CA 1.414 56.353 54.840 0.165 0.000 0.749 1396 L CB -0.584 41.517 42.059 0.069 0.000 0.893 1396 L HN 0.270 nan 8.230 nan 0.000 0.432 1397 S N -0.137 115.684 115.700 0.200 0.000 2.402 1397 S HA -0.148 4.322 4.470 0.001 0.000 0.229 1397 S C 1.903 176.716 174.600 0.354 0.000 1.021 1397 S CA 0.910 59.286 58.200 0.293 0.000 0.974 1397 S CB -0.708 62.662 63.200 0.284 0.000 0.800 1397 S HN 0.365 nan 8.310 nan 0.000 0.484 1398 I N 1.512 122.241 120.570 0.266 0.000 2.264 1398 I HA -0.207 3.963 4.170 0.001 0.000 0.248 1398 I C 2.202 178.278 176.117 -0.067 0.000 1.111 1398 I CA 1.043 62.448 61.300 0.175 0.000 1.382 1398 I CB -0.620 37.471 38.000 0.152 0.000 1.060 1398 I HN 0.433 nan 8.210 nan 0.000 0.418 1399 C N -0.538 118.745 119.300 -0.028 0.000 2.468 1399 C HA -0.009 4.451 4.460 0.001 0.000 0.277 1399 C C 2.347 177.105 174.990 -0.387 0.000 1.400 1399 C CA 0.152 59.051 59.018 -0.198 0.000 1.770 1399 C CB -1.116 26.537 27.740 -0.144 0.000 1.905 1399 C HN 0.406 nan 8.230 nan 0.000 0.519 1400 F N 0.126 119.992 119.950 -0.140 0.000 2.653 1400 F HA 0.129 4.656 4.527 0.000 0.000 0.288 1400 F C 2.298 178.054 175.800 -0.074 0.000 1.121 1400 F CA -0.078 57.851 58.000 -0.119 0.000 1.384 1400 F CB -0.521 38.415 39.000 -0.107 0.000 1.115 1400 F HN 0.406 nan 8.300 nan 0.000 0.599 1401 W N 1.747 123.132 121.300 0.142 0.000 2.358 1401 W HA -0.049 4.611 4.660 0.000 0.000 0.303 1401 W C -1.393 175.120 176.519 -0.010 0.000 1.208 1401 W CA 0.971 58.366 57.345 0.082 0.000 1.274 1401 W CB -2.499 27.026 29.460 0.109 0.000 1.138 1401 W HN -0.002 nan 8.180 nan 0.000 0.515 1402 P HA -0.120 nan 4.420 nan 0.000 0.216 1402 P C 1.826 179.016 177.300 -0.183 0.000 1.153 1402 P CA 3.049 65.831 63.100 -0.529 0.000 0.848 1402 P CB -0.291 30.894 31.700 -0.858 0.000 0.787 1403 T N -0.165 114.283 114.554 -0.178 0.000 2.746 1403 T HA -0.072 4.278 4.350 0.001 0.000 0.267 1403 T C 1.681 176.390 174.700 0.014 0.000 1.039 1403 T CA 1.121 63.184 62.100 -0.061 0.000 1.142 1403 T CB -0.830 68.000 68.868 -0.063 0.000 0.866 1403 T HN 0.074 nan 8.240 nan 0.000 0.444 1404 L N -0.623 120.625 121.223 0.043 0.000 2.341 1404 L HA 0.217 4.557 4.340 0.001 0.000 0.214 1404 L C 2.246 179.078 176.870 -0.062 0.000 1.115 1404 L CA 0.830 55.674 54.840 0.008 0.000 0.820 1404 L CB -0.258 41.853 42.059 0.086 0.000 0.944 1404 L HN 0.290 nan 8.230 nan 0.000 0.452 1405 M N -2.208 117.367 119.600 -0.041 0.000 2.470 1405 M HA 0.178 4.658 4.480 0.001 0.000 0.262 1405 M C 0.174 176.403 176.300 -0.119 0.000 1.211 1405 M CA -0.013 55.203 55.300 -0.139 0.000 1.125 1405 M CB 0.829 33.337 32.600 -0.152 0.000 1.480 1405 M HN -0.095 nan 8.290 nan 0.000 0.541 1406 R N 0.880 121.374 120.500 -0.011 0.000 3.264 1406 R HA -0.118 4.223 4.340 0.001 0.000 0.251 1406 R C -2.543 173.872 176.300 0.192 0.000 0.971 1406 R CA -0.092 56.052 56.100 0.074 0.000 0.658 1406 R CB -1.982 28.370 30.300 0.088 0.000 1.095 1406 R HN 0.217 nan 8.270 nan 0.000 0.443 1407 P HA 0.082 nan 4.420 nan 0.000 0.271 1407 P C -0.084 177.290 177.300 0.124 0.000 1.233 1407 P CA 0.005 63.170 63.100 0.107 0.000 0.789 1407 P CB 0.648 32.350 31.700 0.003 0.000 0.951 1413 D N 0.757 121.159 120.400 0.002 0.000 2.302 1413 D HA 0.559 5.199 4.640 0.001 0.000 0.248 1413 D C 0.697 177.009 176.300 0.020 0.000 1.094 1413 D CA 0.703 54.709 54.000 0.010 0.000 0.897 1413 D CB 1.885 42.686 40.800 0.003 0.000 1.200 1413 D HN 0.648 nan 8.370 nan 0.000 0.429 1414 A N 3.822 126.666 122.820 0.039 0.000 1.869 1414 A HA -0.200 4.120 4.320 0.001 0.000 0.218 1414 A C 2.616 180.231 177.584 0.052 0.000 1.203 1414 A CA 3.301 55.376 52.037 0.063 0.000 0.638 1414 A CB -1.427 17.616 19.000 0.072 0.000 0.831 1414 A HN 0.754 nan 8.150 nan 0.000 0.450 1415 L N -1.234 120.010 121.223 0.036 0.000 2.109 1415 L HA 0.168 4.509 4.340 0.001 0.000 0.207 1415 L C 2.999 179.865 176.870 -0.007 0.000 1.086 1415 L CA 3.082 57.938 54.840 0.028 0.000 0.760 1415 L CB -2.589 39.487 42.059 0.028 0.000 0.910 1415 L HN 0.743 nan 8.230 nan 0.000 0.437 1416 T N -1.210 113.332 114.554 -0.020 0.000 2.643 1416 T HA 0.014 4.364 4.350 0.001 0.000 0.264 1416 T C 2.367 176.998 174.700 -0.115 0.000 1.045 1416 T CA 3.189 65.258 62.100 -0.051 0.000 1.155 1416 T CB -0.639 68.204 68.868 -0.042 0.000 0.863 1416 T HN 0.958 nan 8.240 nan 0.000 0.420 1417 A N 0.516 123.266 122.820 -0.116 0.000 1.969 1417 A HA 0.062 4.382 4.320 0.001 0.000 0.218 1417 A C 2.650 180.071 177.584 -0.273 0.000 1.169 1417 A CA 2.334 54.241 52.037 -0.218 0.000 0.635 1417 A CB -1.060 17.910 19.000 -0.051 0.000 0.810 1417 A HN 0.489 nan 8.150 nan 0.000 0.445 1418 T N -0.166 114.306 114.554 -0.138 0.000 2.674 1418 T HA -0.092 4.259 4.350 0.001 0.000 0.265 1418 T C 2.576 177.129 174.700 -0.245 0.000 1.039 1418 T CA 2.470 64.473 62.100 -0.162 0.000 1.150 1418 T CB -0.465 68.465 68.868 0.103 0.000 0.864 1418 T HN 0.672 nan 8.240 nan 0.000 0.427 1419 R N 1.228 121.646 120.500 -0.136 0.000 2.105 1419 R HA -0.118 4.222 4.340 0.001 0.000 0.239 1419 R C 2.566 178.738 176.300 -0.214 0.000 1.135 1419 R CA 2.320 58.353 56.100 -0.112 0.000 0.967 1419 R CB -1.955 28.319 30.300 -0.045 0.000 0.861 1419 R HN 0.494 nan 8.270 nan 0.000 0.442 1420 T N -0.214 114.140 114.554 -0.333 0.000 2.701 1420 T HA -0.079 4.271 4.350 0.001 0.000 0.263 1420 T C 1.886 176.202 174.700 -0.640 0.000 1.040 1420 T CA 1.595 63.393 62.100 -0.504 0.000 1.147 1420 T CB -0.362 68.180 68.868 -0.543 0.000 0.865 1420 T HN 0.663 nan 8.240 nan 0.000 0.426 1421 Y N 1.391 121.366 120.300 -0.542 0.000 2.242 1421 Y HA -0.150 4.400 4.550 0.001 0.000 0.291 1421 Y C 2.933 178.511 175.900 -0.536 0.000 1.137 1421 Y CA 1.125 58.867 58.100 -0.596 0.000 1.181 1421 Y CB -0.230 37.666 38.460 -0.940 0.000 0.989 1421 Y HN 0.256 nan 8.280 nan 0.000 0.527 1422 Q N 0.270 119.768 119.800 -0.503 0.000 2.030 1422 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 1422 Q C 1.850 177.840 176.000 -0.015 0.000 0.986 1422 Q CA 2.530 58.257 55.803 -0.128 0.000 0.843 1422 Q CB -0.304 28.436 28.738 0.003 0.000 0.904 1422 Q HN 0.361 nan 8.270 nan 0.000 0.420 1423 T N 1.473 115.964 114.554 -0.105 0.000 2.788 1423 T HA -0.098 4.253 4.350 0.001 0.000 0.268 1423 T C 1.858 176.509 174.700 -0.080 0.000 1.044 1423 T CA 1.371 63.432 62.100 -0.066 0.000 1.139 1423 T CB -0.189 68.651 68.868 -0.046 0.000 0.867 1423 T HN 0.287 nan 8.240 nan 0.000 0.454 1424 I N 0.888 121.355 120.570 -0.172 0.000 2.142 1424 I HA -0.155 4.015 4.170 0.001 0.000 0.240 1424 I C 2.255 178.448 176.117 0.126 0.000 1.078 1424 I CA 1.126 62.380 61.300 -0.077 0.000 1.343 1424 I CB -0.364 37.620 38.000 -0.027 0.000 1.046 1424 I HN 0.182 nan 8.210 nan 0.000 0.405 1425 I N 0.679 121.395 120.570 0.242 0.000 2.286 1425 I HA -0.275 3.895 4.170 0.001 0.000 0.248 1425 I C 2.523 178.775 176.117 0.225 0.000 1.115 1425 I CA 1.514 63.026 61.300 0.352 0.000 1.392 1425 I CB -1.224 36.987 38.000 0.353 0.000 1.065 1425 I HN 0.422 nan 8.210 nan 0.000 0.418 1426 E N 1.299 121.585 120.200 0.143 0.000 2.110 1426 E HA -0.211 4.139 4.350 0.001 0.000 0.193 1426 E C 2.409 179.055 176.600 0.078 0.000 0.988 1426 E CA 1.045 57.505 56.400 0.099 0.000 0.804 1426 E CB 0.009 29.756 29.700 0.079 0.000 0.745 1426 E HN 0.450 nan 8.360 nan 0.000 0.458 1427 L N -0.352 120.894 121.223 0.038 0.000 2.056 1427 L HA -0.113 4.227 4.340 0.001 0.000 0.207 1427 L C 2.316 179.237 176.870 0.086 0.000 1.078 1427 L CA 0.947 55.798 54.840 0.018 0.000 0.749 1427 L CB -0.364 41.652 42.059 -0.073 0.000 0.901 1427 L HN 0.191 nan 8.230 nan 0.000 0.433 1428 F N -0.173 119.797 119.950 0.033 0.000 2.234 1428 F HA -0.203 4.325 4.527 0.000 0.000 0.299 1428 F C 2.322 178.160 175.800 0.065 0.000 1.087 1428 F CA 1.045 58.995 58.000 -0.083 0.000 1.340 1428 F CB -0.115 38.802 39.000 -0.139 0.000 1.031 1428 F HN -0.029 nan 8.300 nan 0.000 0.500 1429 I N -0.572 120.107 120.570 0.181 0.000 2.277 1429 I HA -0.258 3.912 4.170 0.001 0.000 0.243 1429 I C 2.415 178.571 176.117 0.066 0.000 1.094 1429 I CA 1.269 62.601 61.300 0.054 0.000 1.393 1429 I CB -0.412 37.580 38.000 -0.013 0.000 1.078 1429 I HN 0.146 nan 8.210 nan 0.000 0.417 1430 Q N 0.346 120.197 119.800 0.087 0.000 2.187 1430 Q HA -0.129 4.211 4.340 0.001 0.000 0.199 1430 Q C 1.264 177.311 176.000 0.078 0.000 0.957 1430 Q CA 0.905 56.748 55.803 0.066 0.000 0.857 1430 Q CB 0.403 29.170 28.738 0.048 0.000 0.929 1430 Q HN 0.370 nan 8.270 nan 0.000 0.453 1431 Q N -0.529 119.359 119.800 0.147 0.000 2.201 1431 Q HA 0.061 4.401 4.340 0.001 0.000 0.217 1431 Q C 1.376 177.510 176.000 0.224 0.000 0.860 1431 Q CA -0.035 55.834 55.803 0.111 0.000 0.984 1431 Q CB -0.161 28.574 28.738 -0.005 0.000 1.095 1431 Q HN 0.396 nan 8.270 nan 0.000 0.477 1432 C N 1.943 121.376 119.300 0.223 0.000 2.353 1432 C HA -0.187 4.274 4.460 0.001 0.000 0.272 1432 C C -0.537 174.412 174.990 -0.068 0.000 1.165 1432 C CA 1.464 60.629 59.018 0.245 0.000 1.786 1432 C CB -0.896 26.909 27.740 0.109 0.000 2.071 1432 C HN 0.339 nan 8.230 nan 0.000 0.451 1433 P HA -0.101 nan 4.420 nan 0.000 0.215 1433 P C 1.585 178.608 177.300 -0.462 0.000 1.153 1433 P CA 1.458 63.848 63.100 -1.183 0.000 0.853 1433 P CB -0.397 30.875 31.700 -0.713 0.000 0.788 1434 F N -0.834 118.878 119.950 -0.396 0.000 2.186 1434 F HA -0.094 4.434 4.527 0.001 0.000 0.299 1434 F C 1.844 177.382 175.800 -0.436 0.000 1.090 1434 F CA 1.430 59.182 58.000 -0.413 0.000 1.307 1434 F CB -0.747 37.908 39.000 -0.575 0.000 1.019 1434 F HN -0.220 nan 8.300 nan 0.000 0.489 1435 F N -1.646 118.109 119.950 -0.325 0.000 2.416 1435 F HA 0.030 4.557 4.527 0.000 0.000 0.296 1435 F C 1.184 176.496 175.800 -0.814 0.000 1.099 1435 F CA 0.796 58.399 58.000 -0.661 0.000 1.427 1435 F CB -0.135 38.426 39.000 -0.731 0.000 1.079 1435 F HN -0.099 nan 8.300 nan 0.000 0.536 1436 F N -3.452 116.550 119.950 0.087 0.000 2.856 1436 F HA 0.198 4.726 4.527 0.000 0.000 0.338 1436 F C 0.117 176.102 175.800 0.308 0.000 1.100 1436 F CA -0.702 57.390 58.000 0.154 0.000 1.150 1436 F CB 0.069 39.141 39.000 0.120 0.000 1.101 1436 F HN -0.283 nan 8.300 nan 0.000 0.548 1437 Y N 0.000 120.387 120.300 0.145 0.000 2.660 1437 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 1437 Y CA 0.000 58.161 58.100 0.102 0.000 1.940 1437 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 1437 Y HN 0.000 nan 8.280 nan 0.000 0.758