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_D 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 PTLMRPDFST 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 0.000 176.530 176.519 0.019 0.000 1.175 1242 W CA 0.000 57.349 57.345 0.007 0.000 1.226 1242 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 1243 E N 0.957 121.178 120.200 0.035 0.000 2.279 1243 E HA 0.674 5.026 4.350 0.003 0.000 0.252 1243 E C -0.674 175.967 176.600 0.069 0.000 0.894 1243 E CA 0.001 56.426 56.400 0.041 0.000 0.785 1243 E CB 1.432 31.149 29.700 0.029 0.000 1.237 1243 E HN 1.954 nan 8.360 nan 0.000 0.418 1244 S N 0.636 116.392 115.700 0.093 0.000 2.532 1244 S HA 0.432 4.904 4.470 0.003 0.000 0.301 1244 S C 0.828 175.501 174.600 0.121 0.000 1.083 1244 S CA 0.071 58.361 58.200 0.149 0.000 1.025 1244 S CB 0.934 64.294 63.200 0.267 0.000 1.056 1244 S HN 0.734 nan 8.310 nan 0.000 0.494 1245 N N 2.134 120.918 118.700 0.139 0.000 2.424 1245 N HA 0.046 4.788 4.740 0.003 0.000 0.178 1245 N C 1.139 176.721 175.510 0.120 0.000 1.060 1245 N CA 0.324 53.441 53.050 0.113 0.000 0.901 1245 N CB -0.113 38.444 38.487 0.118 0.000 0.979 1245 N HN 0.632 nan 8.380 nan 0.000 0.451 1246 Y N -0.367 119.919 120.300 -0.024 0.000 2.506 1246 Y HA 0.394 4.946 4.550 0.003 0.000 0.287 1246 Y C -0.291 175.409 175.900 -0.333 0.000 1.147 1246 Y CA -0.427 57.549 58.100 -0.206 0.000 1.241 1246 Y CB 0.478 38.719 38.460 -0.364 0.000 1.279 1246 Y HN -0.150 nan 8.280 nan 0.000 0.527 1247 F N 0.454 120.462 119.950 0.096 0.000 2.385 1247 F HA 0.465 4.994 4.527 0.003 0.000 0.336 1247 F C 1.320 177.048 175.800 -0.121 0.000 1.100 1247 F CA 0.072 58.036 58.000 -0.060 0.000 1.116 1247 F CB 1.336 40.305 39.000 -0.052 0.000 1.166 1247 F HN 0.206 nan 8.300 nan 0.000 0.511 1248 G N 0.971 109.747 108.800 -0.039 0.000 2.148 1248 G HA2 -0.177 3.785 3.960 0.003 0.000 0.254 1248 G HA3 -0.177 3.785 3.960 0.003 0.000 0.254 1248 G C -0.339 174.503 174.900 -0.096 0.000 0.981 1248 G CA 0.116 45.171 45.100 -0.075 0.000 0.670 1248 G HN 1.064 nan 8.290 nan 0.000 0.528 1249 V N -3.006 116.823 119.914 -0.142 0.000 2.769 1249 V HA 0.908 5.030 4.120 0.003 0.000 0.312 1249 V C -1.876 174.125 176.094 -0.155 0.000 1.058 1249 V CA -2.796 59.430 62.300 -0.123 0.000 0.952 1249 V CB 1.763 33.522 31.823 -0.106 0.000 1.019 1249 V HN 0.007 nan 8.190 nan 0.000 0.445 1250 P HA -0.007 nan 4.420 nan 0.000 0.267 1250 P C 0.617 177.858 177.300 -0.098 0.000 1.195 1250 P CA 0.118 63.163 63.100 -0.091 0.000 0.773 1250 P CB 0.397 32.063 31.700 -0.058 0.000 0.837 1251 L N 3.598 124.780 121.223 -0.069 0.000 2.046 1251 L HA -0.153 4.188 4.340 0.003 0.000 0.208 1251 L C 2.077 178.938 176.870 -0.016 0.000 1.077 1251 L CA 2.629 57.454 54.840 -0.025 0.000 0.747 1251 L CB -1.719 40.358 42.059 0.031 0.000 0.896 1251 L HN 0.497 nan 8.230 nan 0.000 0.432 1252 T N -5.247 109.298 114.554 -0.015 0.000 2.929 1252 T HA -0.167 4.184 4.350 0.003 0.000 0.271 1252 T C 1.749 176.438 174.700 -0.019 0.000 1.085 1252 T CA 1.632 63.727 62.100 -0.007 0.000 1.125 1252 T CB -1.072 67.794 68.868 -0.003 0.000 0.874 1252 T HN 0.340 nan 8.240 nan 0.000 0.494 1253 T N 1.913 116.443 114.554 -0.041 0.000 2.915 1253 T HA 0.029 4.381 4.350 0.003 0.000 0.269 1253 T C 1.664 176.330 174.700 -0.056 0.000 1.071 1253 T CA 1.325 63.398 62.100 -0.045 0.000 1.132 1253 T CB -0.271 68.559 68.868 -0.062 0.000 0.878 1253 T HN 0.592 nan 8.240 nan 0.000 0.479 1254 V N -0.582 119.271 119.914 -0.102 0.000 3.176 1254 V HA 0.559 4.680 4.120 0.003 0.000 0.332 1254 V C 0.119 176.188 176.094 -0.041 0.000 1.414 1254 V CA -0.671 61.547 62.300 -0.138 0.000 1.133 1254 V CB -0.380 31.132 31.823 -0.518 0.000 1.088 1254 V HN 0.227 nan 8.190 nan 0.000 0.473 1255 V N -2.193 117.714 119.914 -0.012 0.000 3.049 1255 V HA 0.975 5.096 4.120 0.003 0.000 0.309 1255 V C -0.363 175.740 176.094 0.015 0.000 1.148 1255 V CA 0.288 62.592 62.300 0.005 0.000 0.990 1255 V CB 1.580 33.407 31.823 0.007 0.000 1.039 1255 V HN 0.538 nan 8.190 nan 0.000 0.430 1256 T N -0.400 114.165 114.554 0.018 0.000 2.930 1256 T HA 0.715 5.066 4.350 0.003 0.000 0.290 1256 T C -2.326 172.386 174.700 0.021 0.000 1.052 1256 T CA -1.960 60.152 62.100 0.020 0.000 1.017 1256 T CB 1.948 70.829 68.868 0.021 0.000 1.137 1256 T HN 0.511 nan 8.240 nan 0.000 0.511 1257 P HA 0.154 nan 4.420 nan 0.000 0.226 1257 P C 1.381 178.696 177.300 0.025 0.000 1.153 1257 P CA 1.224 64.341 63.100 0.028 0.000 0.777 1257 P CB -0.068 31.648 31.700 0.026 0.000 0.794 1258 E N -0.225 119.987 120.200 0.020 0.000 2.276 1258 E HA 0.185 4.536 4.350 0.003 0.000 0.193 1258 E C 1.393 178.001 176.600 0.014 0.000 0.983 1258 E CA 1.156 57.567 56.400 0.018 0.000 0.861 1258 E CB -0.753 28.957 29.700 0.017 0.000 0.817 1258 E HN 0.316 nan 8.360 nan 0.000 0.485 1259 K N 1.205 121.612 120.400 0.010 0.000 2.842 1259 K HA 0.531 4.853 4.320 0.003 0.000 0.176 1259 K C -2.468 174.123 176.600 -0.015 0.000 1.080 1259 K CA -0.664 55.621 56.287 -0.002 0.000 0.954 1259 K CB 0.734 33.237 32.500 0.004 0.000 1.203 1259 K HN 0.129 nan 8.250 nan 0.000 0.611 1260 P HA 0.060 nan 4.420 nan 0.000 0.229 1260 P C 0.108 177.375 177.300 -0.054 0.000 1.160 1260 P CA 0.208 63.302 63.100 -0.010 0.000 0.777 1260 P CB 0.045 31.756 31.700 0.018 0.000 0.814 1261 I N 1.278 121.765 120.570 -0.139 0.000 2.342 1261 I HA 0.261 4.433 4.170 0.003 0.000 0.291 1261 I C -2.327 173.666 176.117 -0.208 0.000 1.010 1261 I CA -3.815 57.322 61.300 -0.271 0.000 1.308 1261 I CB 0.127 37.756 38.000 -0.619 0.000 1.400 1261 I HN -0.246 nan 8.210 nan 0.000 0.488 1262 P HA 0.073 nan 4.420 nan 0.000 0.262 1262 P C 1.035 178.238 177.300 -0.161 0.000 1.182 1262 P CA -0.047 62.948 63.100 -0.175 0.000 0.761 1262 P CB 0.701 32.153 31.700 -0.414 0.000 0.795 1263 I N 3.313 123.887 120.570 0.007 0.000 2.248 1263 I HA -0.246 3.926 4.170 0.003 0.000 0.248 1263 I C 1.963 178.032 176.117 -0.081 0.000 1.107 1263 I CA 1.578 62.887 61.300 0.015 0.000 1.373 1263 I CB -0.955 37.128 38.000 0.139 0.000 1.055 1263 I HN 0.369 nan 8.210 nan 0.000 0.418 1264 F N 0.811 120.517 119.950 -0.406 0.000 2.126 1264 F HA -0.241 4.288 4.527 0.003 0.000 0.299 1264 F C 2.316 177.811 175.800 -0.509 0.000 1.096 1264 F CA 1.543 59.053 58.000 -0.817 0.000 1.255 1264 F CB -0.174 38.161 39.000 -1.107 0.000 0.997 1264 F HN -0.052 nan 8.300 nan 0.000 0.479 1265 I N 0.486 120.740 120.570 -0.526 0.000 2.226 1265 I HA -0.244 3.928 4.170 0.003 0.000 0.245 1265 I C 2.353 178.312 176.117 -0.264 0.000 1.100 1265 I CA 1.348 62.388 61.300 -0.433 0.000 1.374 1265 I CB -1.452 36.349 38.000 -0.331 0.000 1.057 1265 I HN 0.281 nan 8.210 nan 0.000 0.413 1266 E N 0.258 120.309 120.200 -0.248 0.000 2.058 1266 E HA -0.223 4.129 4.350 0.003 0.000 0.194 1266 E C 2.348 178.897 176.600 -0.086 0.000 0.997 1266 E CA 1.004 57.340 56.400 -0.107 0.000 0.801 1266 E CB 0.060 29.691 29.700 -0.114 0.000 0.746 1266 E HN 0.270 nan 8.360 nan 0.000 0.450 1267 R N 0.278 120.682 120.500 -0.159 0.000 2.094 1267 R HA -0.163 4.179 4.340 0.003 0.000 0.239 1267 R C 2.449 178.655 176.300 -0.157 0.000 1.137 1267 R CA 1.287 57.308 56.100 -0.132 0.000 0.943 1267 R CB -1.353 28.853 30.300 -0.157 0.000 0.850 1267 R HN 0.347 nan 8.270 nan 0.000 0.433 1268 C N 0.457 119.544 119.300 -0.355 0.000 2.432 1268 C HA 0.001 4.463 4.460 0.003 0.000 0.277 1268 C C 2.856 177.790 174.990 -0.092 0.000 1.249 1268 C CA 0.257 59.110 59.018 -0.275 0.000 1.725 1268 C CB -0.949 26.491 27.740 -0.500 0.000 2.028 1268 C HN 0.399 nan 8.230 nan 0.000 0.477 1269 I N 0.747 121.229 120.570 -0.147 0.000 2.252 1269 I HA -0.195 3.977 4.170 0.003 0.000 0.245 1269 I C 2.559 178.586 176.117 -0.150 0.000 1.102 1269 I CA 1.611 62.745 61.300 -0.277 0.000 1.385 1269 I CB -0.637 37.127 38.000 -0.393 0.000 1.064 1269 I HN 0.484 nan 8.210 nan 0.000 0.414 1270 E N -0.140 120.039 120.200 -0.035 0.000 2.150 1270 E HA -0.255 4.096 4.350 0.003 0.000 0.193 1270 E C 1.994 178.628 176.600 0.056 0.000 0.985 1270 E CA 1.174 57.585 56.400 0.018 0.000 0.814 1270 E CB -0.091 29.637 29.700 0.048 0.000 0.752 1270 E HN 0.499 nan 8.360 nan 0.000 0.466 1271 Y N 0.840 121.113 120.300 -0.046 0.000 2.220 1271 Y HA -0.093 4.459 4.550 0.003 0.000 0.291 1271 Y C 1.894 177.787 175.900 -0.012 0.000 1.129 1271 Y CA 1.093 59.179 58.100 -0.023 0.000 1.161 1271 Y CB 0.019 38.462 38.460 -0.029 0.000 0.997 1271 Y HN -0.081 nan 8.280 nan 0.000 0.522 1272 I N 0.258 120.850 120.570 0.036 0.000 2.315 1272 I HA -0.259 3.913 4.170 0.003 0.000 0.248 1272 I C 2.120 178.228 176.117 -0.016 0.000 1.117 1272 I CA 1.581 62.873 61.300 -0.013 0.000 1.404 1272 I CB -0.286 37.770 38.000 0.092 0.000 1.071 1272 I HN 0.280 nan 8.210 nan 0.000 0.419 1273 E N 0.517 120.735 120.200 0.029 0.000 2.208 1273 E HA -0.125 4.227 4.350 0.003 0.000 0.193 1273 E C 2.103 178.684 176.600 -0.032 0.000 0.988 1273 E CA 1.042 57.468 56.400 0.044 0.000 0.828 1273 E CB -0.029 29.710 29.700 0.065 0.000 0.763 1273 E HN 0.502 nan 8.360 nan 0.000 0.478 1274 A N -0.118 122.646 122.820 -0.093 0.000 2.195 1274 A HA 0.115 4.437 4.320 0.003 0.000 0.210 1274 A C 1.952 179.419 177.584 -0.196 0.000 1.165 1274 A CA 1.386 53.352 52.037 -0.118 0.000 0.806 1274 A CB -0.088 18.855 19.000 -0.095 0.000 0.847 1274 A HN 0.322 nan 8.150 nan 0.000 0.482 1275 T N -3.062 111.317 114.554 -0.293 0.000 2.980 1275 T HA 0.421 4.773 4.350 0.003 0.000 0.252 1275 T C 1.403 175.987 174.700 -0.193 0.000 0.962 1275 T CA 1.065 62.968 62.100 -0.329 0.000 0.932 1275 T CB 0.149 68.593 68.868 -0.705 0.000 1.188 1275 T HN 0.504 nan 8.240 nan 0.000 0.500 1276 G N 0.327 109.036 108.800 -0.152 0.000 3.596 1276 G HA2 0.389 4.350 3.960 0.003 0.000 0.274 1276 G HA3 0.389 4.350 3.960 0.003 0.000 0.274 1276 G C 1.235 176.098 174.900 -0.062 0.000 1.007 1276 G CA -0.079 44.963 45.100 -0.097 0.000 0.825 1276 G HN 0.376 nan 8.290 nan 0.000 0.508 1277 L N 0.581 121.780 121.223 -0.041 0.000 2.450 1277 L HA 0.002 4.344 4.340 0.003 0.000 0.224 1277 L C 2.021 178.882 176.870 -0.015 0.000 1.149 1277 L CA 0.781 55.610 54.840 -0.018 0.000 0.816 1277 L CB 0.125 42.181 42.059 -0.006 0.000 0.932 1277 L HN 0.172 nan 8.230 nan 0.000 0.449 1278 S N -1.778 113.908 115.700 -0.023 0.000 2.559 1278 S HA 0.020 4.492 4.470 0.003 0.000 0.226 1278 S C 0.832 175.423 174.600 -0.015 0.000 1.000 1278 S CA -0.148 58.044 58.200 -0.013 0.000 0.948 1278 S CB 0.319 63.511 63.200 -0.013 0.000 0.870 1278 S HN 0.498 nan 8.310 nan 0.000 0.497 1279 T N 1.429 115.968 114.554 -0.026 0.000 2.779 1279 T HA 0.287 4.639 4.350 0.003 0.000 0.296 1279 T C -0.178 174.513 174.700 -0.016 0.000 0.938 1279 T CA -0.378 61.706 62.100 -0.025 0.000 1.119 1279 T CB 0.314 69.158 68.868 -0.040 0.000 0.891 1279 T HN 0.164 nan 8.240 nan 0.000 0.526 1280 E N 2.131 122.327 120.200 -0.006 0.000 2.465 1280 E HA 0.285 4.637 4.350 0.003 0.000 0.260 1280 E C 1.426 178.028 176.600 0.004 0.000 0.980 1280 E CA 0.856 57.258 56.400 0.004 0.000 0.927 1280 E CB 0.045 29.750 29.700 0.007 0.000 0.934 1280 E HN 1.128 nan 8.360 nan 0.000 0.459 1281 G N 3.982 112.792 108.800 0.018 0.000 2.187 1281 G HA2 -0.327 3.635 3.960 0.003 0.000 0.261 1281 G HA3 -0.327 3.635 3.960 0.003 0.000 0.261 1281 G C 0.411 175.325 174.900 0.023 0.000 1.000 1281 G CA 0.265 45.382 45.100 0.029 0.000 0.718 1281 G HN 0.646 nan 8.290 nan 0.000 0.519 1282 I N -0.628 119.937 120.570 -0.008 0.000 2.919 1282 I HA 0.089 4.261 4.170 0.003 0.000 0.303 1282 I C 1.760 177.884 176.117 0.011 0.000 1.221 1282 I CA 1.472 62.715 61.300 -0.096 0.000 1.444 1282 I CB 0.095 37.979 38.000 -0.193 0.000 1.331 1282 I HN 0.551 nan 8.210 nan 0.000 0.572 1283 Y N 2.586 122.918 120.300 0.053 0.000 3.707 1283 Y HA -0.403 4.149 4.550 0.004 0.000 0.395 1283 Y C 1.937 177.810 175.900 -0.045 0.000 1.233 1283 Y CA 1.519 59.632 58.100 0.022 0.000 2.151 1283 Y CB -1.275 37.262 38.460 0.129 0.000 0.880 1283 Y HN 0.659 nan 8.280 nan 0.000 0.464 1284 R N 1.327 121.900 120.500 0.122 0.000 2.066 1284 R HA 0.130 4.472 4.340 0.003 0.000 0.224 1284 R C 0.429 176.742 176.300 0.022 0.000 1.122 1284 R CA 1.018 57.151 56.100 0.055 0.000 0.974 1284 R CB 0.008 30.344 30.300 0.060 0.000 0.871 1284 R HN 0.036 nan 8.270 nan 0.000 0.435 1285 V N 2.401 122.326 119.914 0.019 0.000 2.599 1285 V HA 0.142 4.264 4.120 0.003 0.000 0.300 1285 V C 0.602 176.697 176.094 0.001 0.000 1.034 1285 V CA 0.594 62.897 62.300 0.006 0.000 1.115 1285 V CB 0.748 32.572 31.823 0.002 0.000 0.934 1285 V HN 0.505 nan 8.190 nan 0.000 0.485 1286 S N 3.461 119.159 115.700 -0.002 0.000 2.586 1286 S HA 0.727 5.199 4.470 0.003 0.000 0.274 1286 S C 0.455 175.056 174.600 0.001 0.000 1.281 1286 S CA 0.004 58.202 58.200 -0.005 0.000 1.035 1286 S CB 0.978 64.171 63.200 -0.011 0.000 0.962 1286 S HN 1.042 nan 8.310 nan 0.000 0.512 1287 G N 0.942 109.744 108.800 0.003 0.000 2.552 1287 G HA2 0.438 4.399 3.960 0.003 0.000 0.318 1287 G HA3 0.438 4.399 3.960 0.003 0.000 0.318 1287 G C -0.175 174.732 174.900 0.012 0.000 1.240 1287 G CA -0.735 44.372 45.100 0.011 0.000 1.002 1287 G HN 0.734 nan 8.290 nan 0.000 0.493 1288 N N 0.175 118.890 118.700 0.024 0.000 2.417 1288 N HA 0.052 4.793 4.740 0.003 0.000 0.272 1288 N C 1.678 177.197 175.510 0.015 0.000 1.304 1288 N CA 0.622 53.687 53.050 0.025 0.000 0.906 1288 N CB 1.131 39.644 38.487 0.044 0.000 1.135 1288 N HN 0.630 nan 8.380 nan 0.000 0.483 1289 K N 3.263 123.666 120.400 0.004 0.000 2.103 1289 K HA -0.173 4.149 4.320 0.003 0.000 0.207 1289 K C 2.367 178.962 176.600 -0.007 0.000 1.048 1289 K CA 1.985 58.267 56.287 -0.009 0.000 0.930 1289 K CB -1.287 31.205 32.500 -0.013 0.000 0.716 1289 K HN 0.785 nan 8.250 nan 0.000 0.444 1290 S N 1.464 117.169 115.700 0.009 0.000 2.368 1290 S HA -0.156 4.316 4.470 0.003 0.000 0.224 1290 S C 2.140 176.764 174.600 0.040 0.000 1.029 1290 S CA 1.392 59.603 58.200 0.018 0.000 0.988 1290 S CB -0.110 63.105 63.200 0.025 0.000 0.838 1290 S HN 0.577 nan 8.310 nan 0.000 0.462 1291 E N 0.680 120.920 120.200 0.065 0.000 2.204 1291 E HA -0.054 4.298 4.350 0.003 0.000 0.194 1291 E C 2.010 178.639 176.600 0.047 0.000 0.989 1291 E CA 0.692 57.175 56.400 0.138 0.000 0.824 1291 E CB -0.313 29.496 29.700 0.182 0.000 0.756 1291 E HN 0.746 nan 8.360 nan 0.000 0.477 1292 M N 0.234 119.816 119.600 -0.029 0.000 2.123 1292 M HA -0.107 4.375 4.480 0.003 0.000 0.263 1292 M C 2.625 178.845 176.300 -0.134 0.000 1.069 1292 M CA 1.854 57.090 55.300 -0.107 0.000 1.133 1292 M CB -0.583 31.971 32.600 -0.078 0.000 1.356 1292 M HN 0.078 nan 8.290 nan 0.000 0.415 1293 E N 0.435 120.578 120.200 -0.095 0.000 2.130 1293 E HA -0.214 4.138 4.350 0.003 0.000 0.196 1293 E C 2.002 178.555 176.600 -0.077 0.000 0.998 1293 E CA 2.001 58.335 56.400 -0.111 0.000 0.806 1293 E CB -1.098 28.562 29.700 -0.066 0.000 0.738 1293 E HN 0.522 nan 8.360 nan 0.000 0.459 1294 S N -0.296 115.401 115.700 -0.005 0.000 2.343 1294 S HA -0.128 4.344 4.470 0.003 0.000 0.219 1294 S C 2.119 176.768 174.600 0.081 0.000 1.033 1294 S CA 1.548 59.795 58.200 0.079 0.000 1.014 1294 S CB -0.408 62.904 63.200 0.186 0.000 0.915 1294 S HN 0.559 nan 8.310 nan 0.000 0.435 1295 L N 1.846 123.037 121.223 -0.053 0.000 2.043 1295 L HA -0.132 4.209 4.340 0.003 0.000 0.212 1295 L C 2.397 179.236 176.870 -0.052 0.000 1.075 1295 L CA 2.063 56.760 54.840 -0.239 0.000 0.752 1295 L CB -1.277 40.312 42.059 -0.783 0.000 0.891 1295 L HN 0.454 nan 8.230 nan 0.000 0.432 1296 Q N -0.949 118.733 119.800 -0.197 0.000 2.046 1296 Q HA -0.213 4.129 4.340 0.003 0.000 0.200 1296 Q C 2.427 178.378 176.000 -0.080 0.000 0.975 1296 Q CA 2.310 57.865 55.803 -0.414 0.000 0.836 1296 Q CB -0.244 27.931 28.738 -0.939 0.000 0.896 1296 Q HN 0.665 nan 8.270 nan 0.000 0.428 1297 R N 1.209 121.681 120.500 -0.046 0.000 2.080 1297 R HA -0.200 4.142 4.340 0.003 0.000 0.236 1297 R C 1.839 178.210 176.300 0.117 0.000 1.137 1297 R CA 2.025 58.155 56.100 0.049 0.000 0.943 1297 R CB -1.464 28.853 30.300 0.028 0.000 0.846 1297 R HN 0.425 nan 8.270 nan 0.000 0.431 1298 Q N -1.281 118.600 119.800 0.135 0.000 2.124 1298 Q HA -0.098 4.243 4.340 0.003 0.000 0.202 1298 Q C 2.111 178.216 176.000 0.175 0.000 0.977 1298 Q CA 1.596 57.492 55.803 0.153 0.000 0.850 1298 Q CB -0.241 28.620 28.738 0.204 0.000 0.901 1298 Q HN 0.674 nan 8.270 nan 0.000 0.429 1299 F N 2.022 122.029 119.950 0.095 0.000 2.186 1299 F HA -0.181 4.348 4.527 0.003 0.000 0.299 1299 F C 1.820 177.671 175.800 0.085 0.000 1.090 1299 F CA 1.374 59.428 58.000 0.089 0.000 1.307 1299 F CB -0.045 39.024 39.000 0.114 0.000 1.019 1299 F HN -0.010 nan 8.300 nan 0.000 0.489 1300 D N 0.096 120.676 120.400 0.300 0.000 2.149 1300 D HA -0.199 4.442 4.640 0.003 0.000 0.198 1300 D C 2.104 178.469 176.300 0.108 0.000 0.990 1300 D CA 1.382 55.530 54.000 0.247 0.000 0.839 1300 D CB -0.147 40.828 40.800 0.292 0.000 0.948 1300 D HN 0.490 nan 8.370 nan 0.000 0.460 1301 Q N -0.257 119.574 119.800 0.051 0.000 1.990 1301 Q HA -0.045 4.297 4.340 0.003 0.000 0.200 1301 Q C 0.486 176.431 176.000 -0.092 0.000 0.980 1301 Q CA 1.135 56.932 55.803 -0.009 0.000 0.832 1301 Q CB 0.073 28.815 28.738 0.006 0.000 0.897 1301 Q HN 0.450 nan 8.270 nan 0.000 0.427 1302 D N -1.557 118.773 120.400 -0.116 0.000 2.780 1302 D HA 0.066 4.708 4.640 0.003 0.000 0.242 1302 D C -0.272 175.849 176.300 -0.298 0.000 1.135 1302 D CA -0.498 53.383 54.000 -0.199 0.000 0.859 1302 D CB 1.144 41.859 40.800 -0.142 0.000 1.530 1302 D HN 0.035 nan 8.370 nan 0.000 0.493 1303 H N 1.717 120.417 119.070 -0.616 0.000 2.547 1303 H HA 0.081 4.639 4.556 0.003 0.000 0.266 1303 H C 1.584 176.653 175.328 -0.432 0.000 0.988 1303 H CA 1.092 56.573 56.048 -0.946 0.000 1.147 1303 H CB -0.638 28.734 29.762 -0.650 0.000 1.365 1303 H HN 0.719 nan 8.280 nan 0.000 0.589 1304 N N 0.770 119.392 118.700 -0.129 0.000 2.322 1304 N HA 0.107 4.849 4.740 0.003 0.000 0.194 1304 N C 0.771 176.284 175.510 0.004 0.000 1.126 1304 N CA -0.228 52.802 53.050 -0.033 0.000 0.845 1304 N CB -0.096 38.372 38.487 -0.033 0.000 0.976 1304 N HN 0.085 nan 8.380 nan 0.000 0.475 1305 L N 1.258 122.482 121.223 0.001 0.000 2.653 1305 L HA 0.061 4.403 4.340 0.003 0.000 0.288 1305 L C -0.209 176.721 176.870 0.100 0.000 1.243 1305 L CA 0.527 55.415 54.840 0.080 0.000 0.906 1305 L CB 0.553 42.720 42.059 0.180 0.000 1.154 1305 L HN 0.249 nan 8.230 nan 0.000 0.498 1306 D N 4.685 125.128 120.400 0.072 0.000 2.414 1306 D HA 0.166 4.808 4.640 0.003 0.000 0.232 1306 D C 1.012 177.331 176.300 0.031 0.000 1.070 1306 D CA -0.315 53.716 54.000 0.053 0.000 0.839 1306 D CB 0.959 41.787 40.800 0.045 0.000 1.079 1306 D HN 0.633 nan 8.370 nan 0.000 0.521 1307 L N 2.720 123.912 121.223 -0.053 0.000 2.191 1307 L HA -0.106 4.236 4.340 0.003 0.000 0.212 1307 L C 2.447 179.214 176.870 -0.172 0.000 1.103 1307 L CA 0.822 55.526 54.840 -0.226 0.000 0.769 1307 L CB -0.363 41.219 42.059 -0.794 0.000 0.908 1307 L HN 0.373 nan 8.230 nan 0.000 0.438 1308 A N 0.836 123.673 122.820 0.028 0.000 1.858 1308 A HA -0.223 4.099 4.320 0.003 0.000 0.216 1308 A C 2.339 179.972 177.584 0.081 0.000 1.190 1308 A CA 1.985 54.126 52.037 0.174 0.000 0.617 1308 A CB -0.859 18.245 19.000 0.174 0.000 0.827 1308 A HN 0.437 nan 8.150 nan 0.000 0.443 1309 E N -1.012 119.214 120.200 0.043 0.000 2.505 1309 E HA 0.248 4.600 4.350 0.003 0.000 0.197 1309 E C 1.300 177.884 176.600 -0.026 0.000 1.111 1309 E CA 1.584 57.992 56.400 0.014 0.000 0.887 1309 E CB -1.218 28.491 29.700 0.015 0.000 0.913 1309 E HN 0.873 nan 8.360 nan 0.000 0.517 1310 K N -1.424 118.945 120.400 -0.052 0.000 2.477 1310 K HA 0.492 4.814 4.320 0.003 0.000 0.208 1310 K C 1.004 177.394 176.600 -0.350 0.000 1.117 1310 K CA 1.354 57.531 56.287 -0.184 0.000 1.039 1310 K CB -1.118 31.309 32.500 -0.121 0.000 0.937 1310 K HN 1.215 nan 8.250 nan 0.000 0.570 1311 D N -0.186 120.123 120.400 -0.151 0.000 2.689 1311 D HA -0.144 4.498 4.640 0.003 0.000 0.237 1311 D C -0.138 176.074 176.300 -0.146 0.000 1.148 1311 D CA 0.935 54.872 54.000 -0.105 0.000 0.656 1311 D CB -2.768 37.966 40.800 -0.110 0.000 1.050 1311 D HN 0.638 nan 8.370 nan 0.000 0.426 1312 F N 0.288 120.249 119.950 0.018 0.000 2.396 1312 F HA 0.475 5.004 4.527 0.003 0.000 0.343 1312 F C 1.704 177.553 175.800 0.083 0.000 1.104 1312 F CA -0.384 57.627 58.000 0.018 0.000 1.161 1312 F CB 1.786 40.758 39.000 -0.046 0.000 1.146 1312 F HN 0.170 nan 8.300 nan 0.000 0.522 1313 T N 2.659 117.386 114.554 0.288 0.000 2.946 1313 T HA -0.078 4.274 4.350 0.003 0.000 0.312 1313 T C 1.181 176.001 174.700 0.201 0.000 1.066 1313 T CA -0.289 61.923 62.100 0.188 0.000 1.138 1313 T CB 1.321 70.266 68.868 0.129 0.000 1.014 1313 T HN 0.605 nan 8.240 nan 0.000 0.544 1314 V N 2.708 122.713 119.914 0.152 0.000 2.343 1314 V HA -0.194 3.928 4.120 0.003 0.000 0.247 1314 V C 2.168 178.287 176.094 0.041 0.000 1.051 1314 V CA 1.883 64.254 62.300 0.118 0.000 1.036 1314 V CB -0.531 31.302 31.823 0.017 0.000 0.654 1314 V HN 0.756 nan 8.190 nan 0.000 0.451 1315 N N -0.106 118.603 118.700 0.016 0.000 2.223 1315 N HA -0.130 4.612 4.740 0.003 0.000 0.185 1315 N C 1.815 177.329 175.510 0.007 0.000 1.016 1315 N CA 1.977 55.018 53.050 -0.015 0.000 0.863 1315 N CB -0.516 37.968 38.487 -0.004 0.000 0.983 1315 N HN 0.540 nan 8.380 nan 0.000 0.429 1316 T N 0.785 115.363 114.554 0.040 0.000 2.746 1316 T HA -0.038 4.314 4.350 0.003 0.000 0.267 1316 T C 2.144 176.819 174.700 -0.041 0.000 1.039 1316 T CA 0.806 62.916 62.100 0.017 0.000 1.142 1316 T CB -0.162 68.754 68.868 0.079 0.000 0.866 1316 T HN -0.014 nan 8.240 nan 0.000 0.444 1317 V N 1.559 121.460 119.914 -0.022 0.000 2.427 1317 V HA -0.088 4.034 4.120 0.003 0.000 0.248 1317 V C 2.831 178.930 176.094 0.007 0.000 1.051 1317 V CA 1.464 63.731 62.300 -0.055 0.000 1.048 1317 V CB -1.153 30.690 31.823 0.034 0.000 0.666 1317 V HN 0.501 nan 8.190 nan 0.000 0.456 1318 A N 0.825 123.654 122.820 0.016 0.000 1.877 1318 A HA -0.076 4.246 4.320 0.003 0.000 0.216 1318 A C 2.434 180.132 177.584 0.191 0.000 1.186 1318 A CA 1.916 53.984 52.037 0.051 0.000 0.620 1318 A CB -1.274 17.548 19.000 -0.297 0.000 0.822 1318 A HN 0.508 nan 8.150 nan 0.000 0.443 1319 G N -0.734 108.119 108.800 0.089 0.000 2.432 1319 G HA2 0.047 4.009 3.960 0.003 0.000 0.219 1319 G HA3 0.047 4.009 3.960 0.003 0.000 0.219 1319 G C 1.619 176.575 174.900 0.093 0.000 1.135 1319 G CA 1.315 46.464 45.100 0.081 0.000 0.767 1319 G HN 0.803 nan 8.290 nan 0.000 0.550 1320 A N 0.188 123.056 122.820 0.081 0.000 2.014 1320 A HA 0.194 4.516 4.320 0.003 0.000 0.218 1320 A C 2.206 179.976 177.584 0.309 0.000 1.163 1320 A CA 1.560 53.673 52.037 0.127 0.000 0.652 1320 A CB -0.279 18.772 19.000 0.085 0.000 0.808 1320 A HN 0.363 nan 8.150 nan 0.000 0.449 1321 M N -0.286 119.457 119.600 0.238 0.000 2.156 1321 M HA -0.070 4.412 4.480 0.003 0.000 0.264 1321 M C 1.788 178.344 176.300 0.428 0.000 1.067 1321 M CA 1.689 57.153 55.300 0.274 0.000 1.131 1321 M CB -0.541 32.183 32.600 0.207 0.000 1.368 1321 M HN 0.334 nan 8.290 nan 0.000 0.416 1322 K N -0.449 120.183 120.400 0.387 0.000 2.057 1322 K HA -0.142 4.180 4.320 0.003 0.000 0.207 1322 K C 2.122 178.890 176.600 0.280 0.000 1.049 1322 K CA 1.661 58.152 56.287 0.340 0.000 0.931 1322 K CB -0.274 32.257 32.500 0.051 0.000 0.714 1322 K HN 0.325 nan 8.250 nan 0.000 0.440 1323 S N 0.699 116.513 115.700 0.190 0.000 2.383 1323 S HA -0.190 4.282 4.470 0.003 0.000 0.229 1323 S C 1.721 176.394 174.600 0.121 0.000 1.030 1323 S CA 1.150 59.410 58.200 0.099 0.000 1.002 1323 S CB -0.359 62.851 63.200 0.017 0.000 0.829 1323 S HN 0.368 nan 8.310 nan 0.000 0.467 1324 F N 1.013 121.008 119.950 0.075 0.000 2.126 1324 F HA -0.098 4.430 4.527 0.002 0.000 0.299 1324 F C 1.498 177.247 175.800 -0.084 0.000 1.096 1324 F CA 1.644 59.660 58.000 0.026 0.000 1.255 1324 F CB -0.447 38.566 39.000 0.021 0.000 0.997 1324 F HN 0.265 nan 8.300 nan 0.000 0.479 1325 F N 0.596 120.648 119.950 0.169 0.000 2.234 1325 F HA -0.073 4.456 4.527 0.003 0.000 0.296 1325 F C 2.793 178.547 175.800 -0.077 0.000 1.089 1325 F CA 1.261 59.280 58.000 0.032 0.000 1.343 1325 F CB -1.173 37.945 39.000 0.197 0.000 1.040 1325 F HN 0.045 nan 8.300 nan 0.000 0.498 1326 S N -0.911 114.861 115.700 0.119 0.000 2.522 1326 S HA -0.071 4.401 4.470 0.003 0.000 0.227 1326 S C 1.489 176.061 174.600 -0.046 0.000 0.986 1326 S CA 0.695 58.907 58.200 0.019 0.000 0.929 1326 S CB -0.414 62.788 63.200 0.004 0.000 0.769 1326 S HN 0.462 nan 8.310 nan 0.000 0.529 1327 E N 0.565 120.705 120.200 -0.101 0.000 2.400 1327 E HA 0.263 4.615 4.350 0.003 0.000 0.195 1327 E C -0.093 176.392 176.600 -0.192 0.000 1.012 1327 E CA -0.255 56.066 56.400 -0.131 0.000 0.875 1327 E CB 0.039 29.669 29.700 -0.116 0.000 0.859 1327 E HN 0.496 nan 8.360 nan 0.000 0.498 1328 L N 2.072 123.133 121.223 -0.271 0.000 2.525 1328 L HA -0.019 4.323 4.340 0.003 0.000 0.278 1328 L C -1.469 175.319 176.870 -0.138 0.000 1.218 1328 L CA -1.058 53.624 54.840 -0.264 0.000 0.878 1328 L CB 0.266 42.181 42.059 -0.240 0.000 1.127 1328 L HN -0.086 nan 8.230 nan 0.000 0.492 1329 P HA -0.122 nan 4.420 nan 0.000 0.216 1329 P C -0.468 176.806 177.300 -0.044 0.000 1.153 1329 P CA 1.391 64.451 63.100 -0.066 0.000 0.858 1329 P CB 0.213 31.876 31.700 -0.061 0.000 0.789 1330 D N -1.295 119.067 120.400 -0.063 0.000 2.481 1330 D HA 0.246 4.888 4.640 0.003 0.000 0.244 1330 D C -2.497 173.724 176.300 -0.131 0.000 1.057 1330 D CA -1.955 52.001 54.000 -0.073 0.000 0.848 1330 D CB 1.217 41.977 40.800 -0.066 0.000 1.388 1330 D HN 0.003 nan 8.370 nan 0.000 0.475 1331 P HA -0.023 nan 4.420 nan 0.000 0.269 1331 P C 1.045 178.215 177.300 -0.217 0.000 1.209 1331 P CA -0.546 62.401 63.100 -0.254 0.000 0.776 1331 P CB 1.277 32.683 31.700 -0.491 0.000 0.876 1332 L N 4.232 125.388 121.223 -0.112 0.000 2.013 1332 L HA -0.116 4.226 4.340 0.003 0.000 0.212 1332 L C 0.760 177.495 176.870 -0.224 0.000 1.073 1332 L CA 1.853 56.650 54.840 -0.071 0.000 0.753 1332 L CB -0.527 41.505 42.059 -0.045 0.000 0.890 1332 L HN 0.122 nan 8.230 nan 0.000 0.432 1333 V N 2.033 121.743 119.914 -0.340 0.000 2.353 1333 V HA 0.245 4.367 4.120 0.003 0.000 0.264 1333 V C -2.090 173.680 176.094 -0.540 0.000 1.049 1333 V CA -1.540 60.450 62.300 -0.517 0.000 0.896 1333 V CB 0.210 31.744 31.823 -0.483 0.000 1.025 1333 V HN 0.181 nan 8.190 nan 0.000 0.475 1334 P HA 0.092 nan 4.420 nan 0.000 0.269 1334 P C 0.185 177.260 177.300 -0.375 0.000 1.209 1334 P CA 0.016 62.844 63.100 -0.454 0.000 0.776 1334 P CB 0.459 31.936 31.700 -0.371 0.000 0.876 1335 Y N 1.691 121.896 120.300 -0.159 0.000 2.165 1335 Y HA -0.290 4.262 4.550 0.003 0.000 0.286 1335 Y C 2.328 178.174 175.900 -0.090 0.000 1.155 1335 Y CA 2.002 60.035 58.100 -0.111 0.000 1.164 1335 Y CB -1.152 37.258 38.460 -0.083 0.000 0.978 1335 Y HN 0.450 nan 8.280 nan 0.000 0.513 1336 N N -0.149 118.580 118.700 0.048 0.000 2.069 1336 N HA -0.197 4.545 4.740 0.003 0.000 0.191 1336 N C 1.542 177.035 175.510 -0.028 0.000 1.031 1336 N CA 1.851 54.906 53.050 0.007 0.000 0.852 1336 N CB -0.723 37.755 38.487 -0.014 0.000 1.018 1336 N HN 0.272 nan 8.380 nan 0.000 0.423 1337 M N 1.208 120.728 119.600 -0.133 0.000 2.202 1337 M HA -0.065 4.417 4.480 0.003 0.000 0.262 1337 M C 2.106 178.388 176.300 -0.031 0.000 1.063 1337 M CA 1.224 56.433 55.300 -0.152 0.000 1.097 1337 M CB -1.066 31.205 32.600 -0.548 0.000 1.382 1337 M HN 0.305 nan 8.290 nan 0.000 0.413 1338 Q N 0.045 119.828 119.800 -0.028 0.000 2.084 1338 Q HA -0.127 4.215 4.340 0.003 0.000 0.202 1338 Q C 2.121 178.202 176.000 0.135 0.000 0.978 1338 Q CA 1.288 57.143 55.803 0.087 0.000 0.844 1338 Q CB -0.255 28.556 28.738 0.122 0.000 0.898 1338 Q HN 0.529 nan 8.270 nan 0.000 0.426 1339 I N 1.204 121.835 120.570 0.103 0.000 2.179 1339 I HA -0.291 3.881 4.170 0.003 0.000 0.242 1339 I C 1.679 177.847 176.117 0.085 0.000 1.088 1339 I CA 1.168 62.522 61.300 0.090 0.000 1.357 1339 I CB -0.417 37.624 38.000 0.067 0.000 1.051 1339 I HN 0.104 nan 8.210 nan 0.000 0.409 1340 D N 1.074 121.525 120.400 0.086 0.000 2.117 1340 D HA -0.133 4.508 4.640 0.003 0.000 0.197 1340 D C 2.399 178.776 176.300 0.128 0.000 0.987 1340 D CA 1.219 55.279 54.000 0.100 0.000 0.829 1340 D CB -0.377 40.487 40.800 0.106 0.000 0.961 1340 D HN 0.305 nan 8.370 nan 0.000 0.460 1341 L N 0.509 121.825 121.223 0.156 0.000 2.012 1341 L HA -0.179 4.162 4.340 0.003 0.000 0.210 1341 L C 2.571 179.526 176.870 0.141 0.000 1.073 1341 L CA 0.823 55.776 54.840 0.188 0.000 0.748 1341 L CB -0.413 41.787 42.059 0.236 0.000 0.891 1341 L HN -0.039 nan 8.230 nan 0.000 0.431 1342 V N -0.681 119.295 119.914 0.102 0.000 2.407 1342 V HA -0.218 3.904 4.120 0.003 0.000 0.248 1342 V C 2.523 178.668 176.094 0.086 0.000 1.055 1342 V CA 1.461 63.789 62.300 0.047 0.000 1.049 1342 V CB -0.462 31.351 31.823 -0.017 0.000 0.662 1342 V HN 0.415 nan 8.190 nan 0.000 0.455 1343 E N 0.549 120.797 120.200 0.081 0.000 2.031 1343 E HA -0.196 4.155 4.350 0.003 0.000 0.193 1343 E C 2.435 179.082 176.600 0.077 0.000 0.994 1343 E CA 1.587 58.028 56.400 0.068 0.000 0.800 1343 E CB -0.612 29.125 29.700 0.062 0.000 0.752 1343 E HN 0.546 nan 8.360 nan 0.000 0.447 1344 A N 1.072 123.953 122.820 0.101 0.000 1.917 1344 A HA -0.259 4.063 4.320 0.003 0.000 0.219 1344 A C 2.026 179.667 177.584 0.095 0.000 1.182 1344 A CA 2.167 54.265 52.037 0.101 0.000 0.633 1344 A CB -1.007 18.072 19.000 0.131 0.000 0.819 1344 A HN 0.361 nan 8.150 nan 0.000 0.448 1345 H N 0.116 119.194 119.070 0.013 0.000 2.518 1345 H HA -0.080 4.478 4.556 0.002 0.000 0.292 1345 H C 2.009 177.323 175.328 -0.023 0.000 1.068 1345 H CA 1.828 57.867 56.048 -0.014 0.000 1.275 1345 H CB -0.073 29.668 29.762 -0.034 0.000 1.375 1345 H HN 0.341 nan 8.280 nan 0.000 0.563 1346 K N 0.068 120.431 120.400 -0.062 0.000 2.148 1346 K HA 0.030 4.351 4.320 0.003 0.000 0.204 1346 K C 0.921 177.447 176.600 -0.123 0.000 1.050 1346 K CA 0.866 57.089 56.287 -0.106 0.000 0.942 1346 K CB -0.500 31.980 32.500 -0.033 0.000 0.724 1346 K HN 0.417 nan 8.250 nan 0.000 0.446 1347 I N 2.933 123.454 120.570 -0.082 0.000 2.664 1347 I HA -0.056 4.116 4.170 0.003 0.000 0.284 1347 I C 1.115 177.169 176.117 -0.105 0.000 1.154 1347 I CA -0.069 61.192 61.300 -0.065 0.000 1.402 1347 I CB 0.347 38.334 38.000 -0.022 0.000 1.395 1347 I HN 0.200 nan 8.210 nan 0.000 0.545 1348 N N 4.077 122.722 118.700 -0.092 0.000 2.300 1348 N HA -0.093 4.649 4.740 0.003 0.000 0.179 1348 N C 0.441 175.902 175.510 -0.082 0.000 1.016 1348 N CA 0.687 53.676 53.050 -0.100 0.000 0.876 1348 N CB -0.114 38.326 38.487 -0.078 0.000 0.979 1348 N HN 0.657 nan 8.380 nan 0.000 0.432 1349 D N 0.258 120.622 120.400 -0.061 0.000 2.390 1349 D HA 0.029 4.671 4.640 0.003 0.000 0.249 1349 D C 1.293 177.551 176.300 -0.070 0.000 1.144 1349 D CA -0.261 53.706 54.000 -0.055 0.000 0.880 1349 D CB 1.061 41.840 40.800 -0.035 0.000 1.182 1349 D HN -0.186 nan 8.370 nan 0.000 0.451 1350 R N 3.049 123.497 120.500 -0.087 0.000 2.066 1350 R HA -0.136 4.206 4.340 0.003 0.000 0.232 1350 R C 1.726 177.924 176.300 -0.171 0.000 1.131 1350 R CA 1.993 58.021 56.100 -0.121 0.000 0.955 1350 R CB -0.424 29.800 30.300 -0.127 0.000 0.851 1350 R HN 0.752 nan 8.270 nan 0.000 0.432 1351 E N -0.474 119.628 120.200 -0.163 0.000 2.077 1351 E HA -0.226 4.126 4.350 0.003 0.000 0.193 1351 E C 1.744 178.278 176.600 -0.110 0.000 0.989 1351 E CA 1.081 57.349 56.400 -0.220 0.000 0.800 1351 E CB 0.041 29.673 29.700 -0.114 0.000 0.746 1351 E HN 0.317 nan 8.360 nan 0.000 0.452 1352 Q N 0.780 120.587 119.800 0.011 0.000 2.061 1352 Q HA -0.215 4.127 4.340 0.003 0.000 0.204 1352 Q C 2.117 178.153 176.000 0.060 0.000 0.984 1352 Q CA 1.506 57.363 55.803 0.090 0.000 0.846 1352 Q CB -0.407 28.357 28.738 0.042 0.000 0.902 1352 Q HN 0.264 nan 8.270 nan 0.000 0.421 1353 K N 0.481 120.874 120.400 -0.011 0.000 2.044 1353 K HA -0.139 4.183 4.320 0.003 0.000 0.210 1353 K C 2.220 178.831 176.600 0.018 0.000 1.049 1353 K CA 1.046 57.331 56.287 -0.004 0.000 0.927 1353 K CB -0.135 32.338 32.500 -0.045 0.000 0.713 1353 K HN 0.133 nan 8.250 nan 0.000 0.443 1354 L N -0.421 120.741 121.223 -0.101 0.000 2.093 1354 L HA -0.165 4.177 4.340 0.003 0.000 0.208 1354 L C 2.221 179.148 176.870 0.096 0.000 1.085 1354 L CA 1.315 56.081 54.840 -0.124 0.000 0.755 1354 L CB -0.458 41.206 42.059 -0.659 0.000 0.904 1354 L HN 0.342 nan 8.230 nan 0.000 0.435 1355 H N -0.585 118.577 119.070 0.154 0.000 2.321 1355 H HA -0.125 4.434 4.556 0.004 0.000 0.300 1355 H C 2.355 177.786 175.328 0.172 0.000 1.087 1355 H CA 1.258 57.430 56.048 0.207 0.000 1.319 1355 H CB -0.073 29.765 29.762 0.127 0.000 1.379 1355 H HN 0.354 nan 8.280 nan 0.000 0.501 1356 A N 0.949 123.918 122.820 0.248 0.000 1.892 1356 A HA -0.211 4.111 4.320 0.003 0.000 0.218 1356 A C 2.346 180.055 177.584 0.209 0.000 1.188 1356 A CA 1.769 53.916 52.037 0.184 0.000 0.631 1356 A CB -0.970 18.109 19.000 0.131 0.000 0.822 1356 A HN 0.325 nan 8.150 nan 0.000 0.447 1357 L N -0.945 120.420 121.223 0.237 0.000 2.046 1357 L HA -0.195 4.147 4.340 0.003 0.000 0.208 1357 L C 2.655 179.740 176.870 0.358 0.000 1.077 1357 L CA 1.965 56.964 54.840 0.265 0.000 0.747 1357 L CB -0.378 41.782 42.059 0.169 0.000 0.896 1357 L HN 0.436 nan 8.230 nan 0.000 0.432 1358 K N -0.305 120.378 120.400 0.472 0.000 2.147 1358 K HA -0.191 4.130 4.320 0.003 0.000 0.205 1358 K C 2.063 178.791 176.600 0.213 0.000 1.049 1358 K CA 1.013 57.528 56.287 0.381 0.000 0.936 1358 K CB 0.135 32.752 32.500 0.196 0.000 0.722 1358 K HN 0.200 nan 8.250 nan 0.000 0.446 1359 E N 0.364 120.686 120.200 0.204 0.000 2.051 1359 E HA -0.157 4.195 4.350 0.003 0.000 0.192 1359 E C 2.050 178.748 176.600 0.163 0.000 0.991 1359 E CA 1.136 57.628 56.400 0.153 0.000 0.799 1359 E CB -0.250 29.533 29.700 0.139 0.000 0.748 1359 E HN 0.107 nan 8.360 nan 0.000 0.449 1360 V N 1.654 121.688 119.914 0.200 0.000 2.332 1360 V HA -0.260 3.862 4.120 0.003 0.000 0.248 1360 V C 2.561 178.831 176.094 0.293 0.000 1.055 1360 V CA 1.540 63.987 62.300 0.246 0.000 1.038 1360 V CB -0.566 31.427 31.823 0.283 0.000 0.651 1360 V HN 0.191 nan 8.190 nan 0.000 0.450 1361 L N 1.178 122.504 121.223 0.172 0.000 2.187 1361 L HA -0.163 4.179 4.340 0.003 0.000 0.213 1361 L C 2.532 179.440 176.870 0.063 0.000 1.100 1361 L CA 2.651 57.433 54.840 -0.096 0.000 0.765 1361 L CB -0.938 41.075 42.059 -0.076 0.000 0.904 1361 L HN 0.375 nan 8.230 nan 0.000 0.437 1362 K N -0.465 119.999 120.400 0.107 0.000 2.288 1362 K HA -0.078 4.244 4.320 0.003 0.000 0.201 1362 K C 2.017 178.681 176.600 0.107 0.000 1.048 1362 K CA 1.501 57.824 56.287 0.060 0.000 0.956 1362 K CB -0.660 31.869 32.500 0.048 0.000 0.746 1362 K HN 0.515 nan 8.250 nan 0.000 0.461 1363 K N -0.611 119.909 120.400 0.201 0.000 2.444 1363 K HA 0.185 4.506 4.320 0.003 0.000 0.193 1363 K C -0.574 176.176 176.600 0.250 0.000 1.024 1363 K CA -0.509 55.888 56.287 0.184 0.000 1.077 1363 K CB -0.024 32.565 32.500 0.148 0.000 0.833 1363 K HN 0.285 nan 8.250 nan 0.000 0.517 1364 F N 2.569 122.548 119.950 0.048 0.000 2.563 1364 F HA 0.065 4.595 4.527 0.005 0.000 0.363 1364 F C -1.686 174.140 175.800 0.043 0.000 1.123 1364 F CA -2.502 55.528 58.000 0.050 0.000 1.307 1364 F CB -0.263 38.821 39.000 0.140 0.000 1.115 1364 F HN -0.101 nan 8.300 nan 0.000 0.592 1365 P HA -0.051 nan 4.420 nan 0.000 0.264 1365 P C 0.605 178.007 177.300 0.169 0.000 1.183 1365 P CA 0.157 63.311 63.100 0.089 0.000 0.763 1365 P CB 0.527 32.237 31.700 0.018 0.000 0.807 1366 K N 2.550 123.025 120.400 0.126 0.000 2.097 1366 K HA -0.212 4.110 4.320 0.003 0.000 0.206 1366 K C 1.366 178.071 176.600 0.174 0.000 1.049 1366 K CA 1.592 57.967 56.287 0.145 0.000 0.933 1366 K CB 0.011 32.559 32.500 0.080 0.000 0.717 1366 K HN 0.300 nan 8.250 nan 0.000 0.442 1367 E N 0.688 120.962 120.200 0.124 0.000 2.058 1367 E HA -0.189 4.163 4.350 0.003 0.000 0.194 1367 E C 1.652 178.343 176.600 0.153 0.000 0.997 1367 E CA 1.948 58.414 56.400 0.112 0.000 0.801 1367 E CB -0.256 29.486 29.700 0.071 0.000 0.746 1367 E HN 0.409 nan 8.360 nan 0.000 0.450 1368 N N -0.615 118.185 118.700 0.167 0.000 2.142 1368 N HA -0.140 4.602 4.740 0.003 0.000 0.186 1368 N C 1.653 177.354 175.510 0.319 0.000 1.023 1368 N CA 1.360 54.529 53.050 0.197 0.000 0.852 1368 N CB -0.402 38.146 38.487 0.101 0.000 0.998 1368 N HN 0.294 nan 8.380 nan 0.000 0.424 1369 H N 0.817 120.068 119.070 0.301 0.000 2.352 1369 H HA -0.053 4.506 4.556 0.005 0.000 0.299 1369 H C 1.500 176.959 175.328 0.218 0.000 1.097 1369 H CA 1.560 57.791 56.048 0.304 0.000 1.311 1369 H CB 0.203 30.108 29.762 0.238 0.000 1.377 1369 H HN 0.090 nan 8.280 nan 0.000 0.504 1370 E N 0.042 120.412 120.200 0.284 0.000 2.031 1370 E HA -0.119 4.233 4.350 0.003 0.000 0.193 1370 E C 2.617 179.270 176.600 0.089 0.000 0.994 1370 E CA 1.220 57.723 56.400 0.171 0.000 0.800 1370 E CB -0.555 29.236 29.700 0.152 0.000 0.752 1370 E HN 0.395 nan 8.360 nan 0.000 0.447 1371 V N 1.274 121.266 119.914 0.130 0.000 2.343 1371 V HA -0.221 3.900 4.120 0.003 0.000 0.247 1371 V C 2.203 178.360 176.094 0.105 0.000 1.051 1371 V CA 1.614 64.004 62.300 0.151 0.000 1.036 1371 V CB -0.623 31.353 31.823 0.254 0.000 0.654 1371 V HN 0.106 nan 8.190 nan 0.000 0.451 1372 F N 1.256 121.146 119.950 -0.099 0.000 2.095 1372 F HA -0.193 4.334 4.527 0.001 0.000 0.298 1372 F C 2.491 178.019 175.800 -0.454 0.000 1.104 1372 F CA 2.188 60.038 58.000 -0.249 0.000 1.232 1372 F CB -0.429 38.451 39.000 -0.200 0.000 0.987 1372 F HN 0.009 nan 8.300 nan 0.000 0.475 1373 K N -0.980 119.074 120.400 -0.575 0.000 2.020 1373 K HA -0.309 4.013 4.320 0.003 0.000 0.212 1373 K C 2.296 178.489 176.600 -0.677 0.000 1.050 1373 K CA 2.110 57.741 56.287 -1.093 0.000 0.929 1373 K CB -0.942 31.181 32.500 -0.628 0.000 0.714 1373 K HN 0.385 nan 8.250 nan 0.000 0.443 1374 Y N 1.317 121.376 120.300 -0.402 0.000 2.097 1374 Y HA -0.292 4.259 4.550 0.002 0.000 0.282 1374 Y C 2.089 177.830 175.900 -0.264 0.000 1.152 1374 Y CA 1.909 59.859 58.100 -0.249 0.000 1.136 1374 Y CB -0.399 37.988 38.460 -0.122 0.000 0.975 1374 Y HN -0.126 nan 8.280 nan 0.000 0.498 1375 V N 0.277 120.111 119.914 -0.135 0.000 2.287 1375 V HA -0.351 3.771 4.120 0.003 0.000 0.248 1375 V C 2.353 178.159 176.094 -0.479 0.000 1.053 1375 V CA 1.861 64.001 62.300 -0.266 0.000 1.027 1375 V CB -0.764 30.855 31.823 -0.341 0.000 0.646 1375 V HN 0.423 nan 8.190 nan 0.000 0.447 1376 I N 1.116 121.275 120.570 -0.685 0.000 2.163 1376 I HA -0.197 3.975 4.170 0.003 0.000 0.243 1376 I C 2.657 178.503 176.117 -0.451 0.000 1.085 1376 I CA 2.174 63.075 61.300 -0.665 0.000 1.347 1376 I CB -1.522 35.967 38.000 -0.853 0.000 1.044 1376 I HN 0.435 nan 8.210 nan 0.000 0.408 1377 S N -0.046 115.388 115.700 -0.444 0.000 2.368 1377 S HA -0.274 4.198 4.470 0.003 0.000 0.225 1377 S C 1.974 176.427 174.600 -0.245 0.000 1.030 1377 S CA 1.479 59.520 58.200 -0.265 0.000 0.999 1377 S CB -0.913 62.167 63.200 -0.199 0.000 0.844 1377 S HN 0.553 nan 8.310 nan 0.000 0.459 1378 H N 2.311 121.143 119.070 -0.395 0.000 2.319 1378 H HA -0.007 4.551 4.556 0.002 0.000 0.297 1378 H C 1.813 176.982 175.328 -0.264 0.000 1.097 1378 H CA 1.864 57.713 56.048 -0.332 0.000 1.285 1378 H CB -0.653 28.893 29.762 -0.361 0.000 1.368 1378 H HN 0.316 nan 8.280 nan 0.000 0.495 1379 L N 0.263 121.175 121.223 -0.519 0.000 2.083 1379 L HA -0.191 4.151 4.340 0.003 0.000 0.209 1379 L C 2.648 179.288 176.870 -0.384 0.000 1.083 1379 L CA 1.492 56.020 54.840 -0.520 0.000 0.752 1379 L CB -0.657 41.090 42.059 -0.520 0.000 0.899 1379 L HN 0.525 nan 8.230 nan 0.000 0.433 1380 N N 0.823 119.317 118.700 -0.343 0.000 2.149 1380 N HA -0.261 4.481 4.740 0.003 0.000 0.188 1380 N C 1.901 177.042 175.510 -0.614 0.000 1.019 1380 N CA 1.502 54.337 53.050 -0.360 0.000 0.857 1380 N CB 0.101 38.449 38.487 -0.231 0.000 0.997 1380 N HN 0.340 nan 8.380 nan 0.000 0.426 1381 K N 0.628 120.757 120.400 -0.452 0.000 2.001 1381 K HA -0.051 4.271 4.320 0.003 0.000 0.208 1381 K C 2.074 178.505 176.600 -0.281 0.000 1.048 1381 K CA 1.001 57.069 56.287 -0.365 0.000 0.932 1381 K CB -0.040 32.370 32.500 -0.150 0.000 0.715 1381 K HN -0.031 nan 8.250 nan 0.000 0.437 1382 V N 1.749 121.487 119.914 -0.294 0.000 2.370 1382 V HA -0.295 3.827 4.120 0.003 0.000 0.252 1382 V C 2.431 178.461 176.094 -0.107 0.000 1.068 1382 V CA 2.272 64.470 62.300 -0.170 0.000 1.061 1382 V CB -0.725 31.006 31.823 -0.155 0.000 0.656 1382 V HN 0.580 nan 8.190 nan 0.000 0.455 1383 S N -0.819 114.777 115.700 -0.174 0.000 2.447 1383 S HA -0.218 4.254 4.470 0.003 0.000 0.233 1383 S C 1.818 176.427 174.600 0.015 0.000 1.006 1383 S CA 1.094 59.242 58.200 -0.086 0.000 0.957 1383 S CB -0.576 62.558 63.200 -0.110 0.000 0.773 1383 S HN 0.700 nan 8.310 nan 0.000 0.507 1384 H N 1.212 120.273 119.070 -0.015 0.000 2.545 1384 H HA 0.228 4.785 4.556 0.002 0.000 0.282 1384 H C 1.059 176.386 175.328 -0.003 0.000 1.020 1384 H CA 0.850 56.894 56.048 -0.005 0.000 1.243 1384 H CB -0.405 29.355 29.762 -0.003 0.000 1.377 1384 H HN 0.475 nan 8.280 nan 0.000 0.581 1385 N N 0.689 119.451 118.700 0.104 0.000 2.389 1385 N HA -0.038 4.704 4.740 0.003 0.000 0.260 1385 N C 0.931 176.466 175.510 0.043 0.000 1.191 1385 N CA -0.120 52.966 53.050 0.060 0.000 0.885 1385 N CB -0.181 38.330 38.487 0.039 0.000 1.162 1385 N HN 0.398 nan 8.380 nan 0.000 0.512 1386 N N -0.177 118.553 118.700 0.050 0.000 2.309 1386 N HA -0.145 4.597 4.740 0.003 0.000 0.182 1386 N C 1.202 176.732 175.510 0.034 0.000 1.018 1386 N CA 1.019 54.094 53.050 0.041 0.000 0.876 1386 N CB 0.075 38.590 38.487 0.046 0.000 0.972 1386 N HN 0.019 nan 8.380 nan 0.000 0.434 1387 K N 0.177 120.596 120.400 0.032 0.000 2.113 1387 K HA -0.066 4.256 4.320 0.003 0.000 0.208 1387 K C 1.707 178.319 176.600 0.020 0.000 1.047 1387 K CA 1.094 57.395 56.287 0.024 0.000 0.928 1387 K CB -0.275 32.237 32.500 0.020 0.000 0.716 1387 K HN 0.242 nan 8.250 nan 0.000 0.446 1388 V N 2.043 121.968 119.914 0.020 0.000 2.490 1388 V HA -0.159 3.962 4.120 0.003 0.000 0.238 1388 V C 1.699 177.802 176.094 0.015 0.000 1.056 1388 V CA 1.646 63.954 62.300 0.015 0.000 1.075 1388 V CB -0.477 31.353 31.823 0.012 0.000 0.746 1388 V HN 0.392 nan 8.190 nan 0.000 0.479 1389 N N 0.801 119.511 118.700 0.017 0.000 2.467 1389 N HA -0.011 4.731 4.740 0.003 0.000 0.184 1389 N C 0.970 176.495 175.510 0.026 0.000 1.106 1389 N CA 0.543 53.603 53.050 0.017 0.000 0.892 1389 N CB -0.213 38.282 38.487 0.013 0.000 0.969 1389 N HN 0.450 nan 8.380 nan 0.000 0.454 1390 L N -2.518 118.722 121.223 0.030 0.000 5.081 1390 L HA -0.175 4.167 4.340 0.003 0.000 0.423 1390 L C -0.624 176.273 176.870 0.045 0.000 1.019 1390 L CA 0.473 55.333 54.840 0.034 0.000 1.223 1390 L CB -1.458 40.620 42.059 0.031 0.000 1.940 1390 L HN 0.241 nan 8.230 nan 0.000 0.675 1391 M N 1.612 121.243 119.600 0.051 0.000 2.495 1391 M HA 0.277 4.759 4.480 0.003 0.000 0.346 1391 M C 1.023 177.355 176.300 0.055 0.000 1.251 1391 M CA 0.134 55.474 55.300 0.067 0.000 1.249 1391 M CB 0.098 32.755 32.600 0.095 0.000 1.229 1391 M HN 0.186 nan 8.290 nan 0.000 0.450 1392 T N -1.004 113.582 114.554 0.054 0.000 2.734 1392 T HA 0.172 4.524 4.350 0.003 0.000 0.314 1392 T C 1.417 176.147 174.700 0.050 0.000 1.057 1392 T CA -0.134 61.996 62.100 0.049 0.000 1.047 1392 T CB 0.431 69.329 68.868 0.050 0.000 0.991 1392 T HN 0.622 nan 8.240 nan 0.000 0.540 1393 S N -0.199 115.525 115.700 0.040 0.000 2.383 1393 S HA -0.188 4.284 4.470 0.003 0.000 0.229 1393 S C 1.834 176.478 174.600 0.073 0.000 1.030 1393 S CA 1.147 59.370 58.200 0.038 0.000 1.002 1393 S CB -0.703 62.515 63.200 0.031 0.000 0.829 1393 S HN 0.887 nan 8.310 nan 0.000 0.467 1394 E N 2.092 122.338 120.200 0.076 0.000 2.038 1394 E HA -0.248 4.104 4.350 0.003 0.000 0.195 1394 E C 1.707 178.380 176.600 0.121 0.000 1.000 1394 E CA 1.491 57.949 56.400 0.096 0.000 0.803 1394 E CB -0.229 29.519 29.700 0.079 0.000 0.750 1394 E HN 0.415 nan 8.360 nan 0.000 0.448 1395 N N 0.624 119.387 118.700 0.104 0.000 2.104 1395 N HA -0.168 4.574 4.740 0.003 0.000 0.190 1395 N C 2.030 177.626 175.510 0.143 0.000 1.024 1395 N CA 1.051 54.170 53.050 0.114 0.000 0.853 1395 N CB -0.396 38.147 38.487 0.094 0.000 1.008 1395 N HN 0.239 nan 8.380 nan 0.000 0.424 1396 L N 0.854 122.161 121.223 0.141 0.000 2.046 1396 L HA -0.158 4.184 4.340 0.003 0.000 0.208 1396 L C 2.363 179.383 176.870 0.250 0.000 1.077 1396 L CA 1.278 56.229 54.840 0.185 0.000 0.747 1396 L CB -0.538 41.574 42.059 0.088 0.000 0.896 1396 L HN 0.248 nan 8.230 nan 0.000 0.432 1397 S N -0.080 115.753 115.700 0.220 0.000 2.382 1397 S HA -0.157 4.315 4.470 0.003 0.000 0.228 1397 S C 1.914 176.749 174.600 0.392 0.000 1.027 1397 S CA 0.939 59.330 58.200 0.317 0.000 0.991 1397 S CB -0.715 62.668 63.200 0.304 0.000 0.823 1397 S HN 0.356 nan 8.310 nan 0.000 0.469 1398 I N 1.486 122.237 120.570 0.302 0.000 2.264 1398 I HA -0.212 3.960 4.170 0.003 0.000 0.248 1398 I C 2.185 178.297 176.117 -0.008 0.000 1.111 1398 I CA 1.081 62.521 61.300 0.234 0.000 1.382 1398 I CB -0.616 37.497 38.000 0.187 0.000 1.060 1398 I HN 0.427 nan 8.210 nan 0.000 0.418 1399 C N -0.538 118.771 119.300 0.014 0.000 2.468 1399 C HA -0.008 4.454 4.460 0.003 0.000 0.277 1399 C C 2.330 177.106 174.990 -0.357 0.000 1.400 1399 C CA 0.184 59.104 59.018 -0.163 0.000 1.770 1399 C CB -1.135 26.537 27.740 -0.113 0.000 1.905 1399 C HN 0.414 nan 8.230 nan 0.000 0.519 1400 F N -0.035 119.841 119.950 -0.122 0.000 2.602 1400 F HA 0.132 4.661 4.527 0.005 0.000 0.284 1400 F C 2.290 178.040 175.800 -0.084 0.000 1.111 1400 F CA -0.067 57.865 58.000 -0.114 0.000 1.405 1400 F CB -0.578 38.361 39.000 -0.101 0.000 1.121 1400 F HN 0.384 nan 8.300 nan 0.000 0.603 1401 W N 1.856 123.256 121.300 0.167 0.000 2.363 1401 W HA -0.064 4.597 4.660 0.003 0.000 0.296 1401 W C -1.428 175.091 176.519 -0.001 0.000 1.212 1401 W CA 1.028 58.433 57.345 0.100 0.000 1.260 1401 W CB -2.519 27.026 29.460 0.141 0.000 1.131 1401 W HN 0.022 nan 8.180 nan 0.000 0.530 1402 P HA -0.099 nan 4.420 nan 0.000 0.216 1402 P C 1.828 178.986 177.300 -0.236 0.000 1.153 1402 P CA 2.927 65.660 63.100 -0.610 0.000 0.848 1402 P CB -0.236 30.929 31.700 -0.892 0.000 0.787 1403 T N -0.124 114.308 114.554 -0.204 0.000 2.737 1403 T HA -0.063 4.289 4.350 0.003 0.000 0.265 1403 T C 1.676 176.367 174.700 -0.015 0.000 1.038 1403 T CA 1.113 63.162 62.100 -0.085 0.000 1.144 1403 T CB -0.848 67.972 68.868 -0.080 0.000 0.866 1403 T HN 0.070 nan 8.240 nan 0.000 0.434 1404 L N -0.511 120.723 121.223 0.018 0.000 2.395 1404 L HA 0.203 4.545 4.340 0.003 0.000 0.218 1404 L C 2.250 179.059 176.870 -0.101 0.000 1.130 1404 L CA 0.852 55.683 54.840 -0.015 0.000 0.826 1404 L CB -0.262 41.839 42.059 0.071 0.000 0.941 1404 L HN 0.295 nan 8.230 nan 0.000 0.451 1405 M N -2.218 117.321 119.600 -0.101 0.000 2.379 1405 M HA 0.173 4.655 4.480 0.003 0.000 0.268 1405 M C 0.128 176.280 176.300 -0.247 0.000 1.185 1405 M CA -0.025 55.138 55.300 -0.228 0.000 1.121 1405 M CB 0.875 33.324 32.600 -0.253 0.000 1.608 1405 M HN -0.089 nan 8.290 nan 0.000 0.569 1406 R N 0.944 121.361 120.500 -0.137 0.000 3.205 1406 R HA -0.112 4.230 4.340 0.003 0.000 0.249 1406 R C -2.577 173.711 176.300 -0.020 0.000 0.937 1406 R CA -0.075 55.984 56.100 -0.069 0.000 0.641 1406 R CB -1.942 28.350 30.300 -0.012 0.000 1.114 1406 R HN 0.196 nan 8.270 nan 0.000 0.451 1407 P HA -0.012 nan 4.420 nan 0.000 0.268 1407 P C -0.289 176.756 177.300 -0.425 0.000 1.205 1407 P CA -0.016 62.888 63.100 -0.327 0.000 0.771 1407 P CB 0.546 31.899 31.700 -0.578 0.000 0.858 1408 D N 1.840 122.072 120.400 -0.281 0.000 2.313 1408 D HA 0.143 4.785 4.640 0.003 0.000 0.239 1408 D C -0.298 175.918 176.300 -0.139 0.000 1.142 1408 D CA -0.287 53.584 54.000 -0.215 0.000 0.847 1408 D CB 0.087 40.788 40.800 -0.165 0.000 1.082 1408 D HN 0.119 nan 8.370 nan 0.000 0.480 1409 F N 1.791 121.786 119.950 0.075 0.000 2.664 1409 F HA 0.218 4.746 4.527 0.003 0.000 0.301 1409 F C 1.940 177.770 175.800 0.051 0.000 1.126 1409 F CA -0.209 57.840 58.000 0.082 0.000 1.373 1409 F CB -0.401 38.660 39.000 0.102 0.000 1.042 1409 F HN 0.412 nan 8.300 nan 0.000 0.535 1410 S N -0.093 115.714 115.700 0.180 0.000 2.481 1410 S HA 0.576 5.048 4.470 0.003 0.000 0.243 1410 S C 1.266 175.915 174.600 0.082 0.000 1.152 1410 S CA 0.591 58.857 58.200 0.110 0.000 1.168 1410 S CB -0.738 62.501 63.200 0.064 0.000 0.835 1410 S HN 0.334 nan 8.310 nan 0.000 0.474 1411 T N 0.259 114.884 114.554 0.118 0.000 3.328 1411 T HA 0.543 4.895 4.350 0.003 0.000 0.297 1411 T C 0.144 174.915 174.700 0.118 0.000 0.882 1411 T CA 0.563 62.712 62.100 0.082 0.000 0.906 1411 T CB -0.243 68.646 68.868 0.035 0.000 1.210 1411 T HN 0.790 nan 8.240 nan 0.000 0.631 1412 M N -0.158 119.554 119.600 0.186 0.000 2.660 1412 M HA 0.474 4.956 4.480 0.003 0.000 0.281 1412 M C -2.480 173.933 176.300 0.188 0.000 1.131 1412 M CA -0.980 54.430 55.300 0.183 0.000 0.858 1412 M CB 0.977 33.714 32.600 0.229 0.000 1.732 1412 M HN -0.064 nan 8.290 nan 0.000 0.516 1413 D N 1.698 122.150 120.400 0.087 0.000 2.450 1413 D HA 0.486 5.128 4.640 0.003 0.000 0.247 1413 D C 1.136 177.390 176.300 -0.075 0.000 1.162 1413 D CA 1.065 55.070 54.000 0.008 0.000 0.879 1413 D CB 1.771 42.565 40.800 -0.009 0.000 1.163 1413 D HN 0.700 nan 8.370 nan 0.000 0.472 1414 A N 3.999 126.648 122.820 -0.284 0.000 1.908 1414 A HA -0.114 4.207 4.320 0.003 0.000 0.218 1414 A C 2.634 179.995 177.584 -0.372 0.000 1.181 1414 A CA 2.662 54.243 52.037 -0.759 0.000 0.627 1414 A CB -1.359 17.180 19.000 -0.768 0.000 0.818 1414 A HN 0.770 nan 8.150 nan 0.000 0.445 1415 L N -1.146 119.968 121.223 -0.181 0.000 2.027 1415 L HA 0.102 4.443 4.340 0.003 0.000 0.206 1415 L C 3.001 179.836 176.870 -0.057 0.000 1.074 1415 L CA 3.215 58.004 54.840 -0.084 0.000 0.745 1415 L CB -2.483 39.545 42.059 -0.052 0.000 0.898 1415 L HN 0.675 nan 8.230 nan 0.000 0.433 1416 T N -1.741 112.781 114.554 -0.054 0.000 2.777 1416 T HA 0.169 4.521 4.350 0.003 0.000 0.266 1416 T C 2.342 176.994 174.700 -0.081 0.000 1.040 1416 T CA 2.561 64.630 62.100 -0.051 0.000 1.141 1416 T CB -0.537 68.310 68.868 -0.035 0.000 0.868 1416 T HN 0.954 nan 8.240 nan 0.000 0.444 1417 A N 0.835 123.639 122.820 -0.026 0.000 2.019 1417 A HA 0.040 4.361 4.320 0.003 0.000 0.219 1417 A C 2.619 180.139 177.584 -0.106 0.000 1.164 1417 A CA 2.282 54.310 52.037 -0.014 0.000 0.644 1417 A CB -1.043 18.240 19.000 0.472 0.000 0.805 1417 A HN 0.456 nan 8.150 nan 0.000 0.449 1418 T N -0.208 114.318 114.554 -0.047 0.000 2.674 1418 T HA -0.087 4.264 4.350 0.003 0.000 0.265 1418 T C 2.553 177.094 174.700 -0.265 0.000 1.039 1418 T CA 2.356 64.378 62.100 -0.131 0.000 1.150 1418 T CB -0.406 68.542 68.868 0.133 0.000 0.864 1418 T HN 0.678 nan 8.240 nan 0.000 0.427 1419 R N 1.212 121.623 120.500 -0.148 0.000 2.096 1419 R HA -0.050 4.292 4.340 0.003 0.000 0.235 1419 R C 2.573 178.744 176.300 -0.216 0.000 1.127 1419 R CA 2.101 58.129 56.100 -0.121 0.000 0.968 1419 R CB -1.859 28.411 30.300 -0.050 0.000 0.861 1419 R HN 0.476 nan 8.270 nan 0.000 0.440 1420 T N -0.067 114.298 114.554 -0.316 0.000 2.668 1420 T HA -0.085 4.267 4.350 0.003 0.000 0.262 1420 T C 1.881 176.228 174.700 -0.589 0.000 1.045 1420 T CA 1.595 63.413 62.100 -0.470 0.000 1.152 1420 T CB -0.388 68.180 68.868 -0.499 0.000 0.864 1420 T HN 0.638 nan 8.240 nan 0.000 0.419 1421 Y N 1.460 121.450 120.300 -0.518 0.000 2.181 1421 Y HA -0.191 4.361 4.550 0.002 0.000 0.288 1421 Y C 2.973 178.546 175.900 -0.544 0.000 1.146 1421 Y CA 1.282 59.042 58.100 -0.565 0.000 1.164 1421 Y CB -0.262 37.694 38.460 -0.841 0.000 0.982 1421 Y HN 0.258 nan 8.280 nan 0.000 0.515 1422 Q N 0.232 119.664 119.800 -0.612 0.000 2.045 1422 Q HA -0.221 4.121 4.340 0.003 0.000 0.206 1422 Q C 1.902 177.891 176.000 -0.019 0.000 0.991 1422 Q CA 2.611 58.291 55.803 -0.204 0.000 0.851 1422 Q CB -0.310 28.399 28.738 -0.048 0.000 0.911 1422 Q HN 0.384 nan 8.270 nan 0.000 0.418 1423 T N 1.582 116.074 114.554 -0.102 0.000 2.746 1423 T HA -0.128 4.224 4.350 0.003 0.000 0.267 1423 T C 1.877 176.539 174.700 -0.063 0.000 1.039 1423 T CA 1.485 63.550 62.100 -0.059 0.000 1.142 1423 T CB -0.245 68.590 68.868 -0.055 0.000 0.866 1423 T HN 0.294 nan 8.240 nan 0.000 0.444 1424 I N 0.937 121.414 120.570 -0.155 0.000 2.127 1424 I HA -0.174 3.998 4.170 0.003 0.000 0.241 1424 I C 2.295 178.508 176.117 0.160 0.000 1.075 1424 I CA 1.215 62.487 61.300 -0.047 0.000 1.334 1424 I CB -0.421 37.585 38.000 0.009 0.000 1.040 1424 I HN 0.188 nan 8.210 nan 0.000 0.405 1425 I N 0.657 121.389 120.570 0.269 0.000 2.286 1425 I HA -0.273 3.899 4.170 0.003 0.000 0.248 1425 I C 2.534 178.799 176.117 0.247 0.000 1.115 1425 I CA 1.514 63.039 61.300 0.375 0.000 1.392 1425 I CB -1.236 36.990 38.000 0.376 0.000 1.065 1425 I HN 0.430 nan 8.210 nan 0.000 0.418 1426 E N 1.318 121.616 120.200 0.164 0.000 2.110 1426 E HA -0.211 4.141 4.350 0.003 0.000 0.193 1426 E C 2.393 179.049 176.600 0.094 0.000 0.988 1426 E CA 1.047 57.517 56.400 0.116 0.000 0.804 1426 E CB 0.004 29.760 29.700 0.093 0.000 0.745 1426 E HN 0.454 nan 8.360 nan 0.000 0.458 1427 L N -0.354 120.903 121.223 0.058 0.000 2.056 1427 L HA -0.100 4.242 4.340 0.003 0.000 0.207 1427 L C 2.306 179.245 176.870 0.115 0.000 1.078 1427 L CA 0.896 55.758 54.840 0.037 0.000 0.749 1427 L CB -0.373 41.657 42.059 -0.048 0.000 0.901 1427 L HN 0.178 nan 8.230 nan 0.000 0.433 1428 F N -0.066 119.932 119.950 0.079 0.000 2.171 1428 F HA -0.226 4.301 4.527 0.000 0.000 0.300 1428 F C 2.336 178.193 175.800 0.094 0.000 1.090 1428 F CA 1.171 59.154 58.000 -0.029 0.000 1.293 1428 F CB -0.186 38.746 39.000 -0.113 0.000 1.013 1428 F HN -0.036 nan 8.300 nan 0.000 0.486 1429 I N -0.531 120.157 120.570 0.196 0.000 2.233 1429 I HA -0.276 3.896 4.170 0.003 0.000 0.243 1429 I C 2.452 178.611 176.117 0.069 0.000 1.093 1429 I CA 1.356 62.693 61.300 0.062 0.000 1.380 1429 I CB -0.492 37.506 38.000 -0.004 0.000 1.067 1429 I HN 0.154 nan 8.210 nan 0.000 0.413 1430 Q N 0.397 120.250 119.800 0.087 0.000 2.123 1430 Q HA -0.156 4.186 4.340 0.003 0.000 0.199 1430 Q C 1.324 177.367 176.000 0.072 0.000 0.966 1430 Q CA 1.017 56.859 55.803 0.066 0.000 0.845 1430 Q CB 0.349 29.116 28.738 0.048 0.000 0.907 1430 Q HN 0.373 nan 8.270 nan 0.000 0.439 1431 Q N -0.540 119.339 119.800 0.133 0.000 2.201 1431 Q HA 0.057 4.399 4.340 0.003 0.000 0.217 1431 Q C 1.381 177.502 176.000 0.203 0.000 0.860 1431 Q CA -0.028 55.824 55.803 0.083 0.000 0.984 1431 Q CB -0.261 28.445 28.738 -0.055 0.000 1.095 1431 Q HN 0.407 nan 8.270 nan 0.000 0.477 1432 C N 1.838 121.271 119.300 0.221 0.000 2.353 1432 C HA -0.190 4.272 4.460 0.003 0.000 0.272 1432 C C -0.531 174.435 174.990 -0.041 0.000 1.165 1432 C CA 1.434 60.606 59.018 0.258 0.000 1.786 1432 C CB -0.907 26.905 27.740 0.121 0.000 2.071 1432 C HN 0.342 nan 8.230 nan 0.000 0.451 1433 P HA -0.117 nan 4.420 nan 0.000 0.215 1433 P C 1.599 178.624 177.300 -0.458 0.000 1.157 1433 P CA 1.518 63.922 63.100 -1.159 0.000 0.868 1433 P CB -0.404 30.856 31.700 -0.734 0.000 0.788 1434 F N -0.856 118.856 119.950 -0.397 0.000 2.171 1434 F HA -0.127 4.404 4.527 0.007 0.000 0.300 1434 F C 1.860 177.406 175.800 -0.422 0.000 1.090 1434 F CA 1.479 59.234 58.000 -0.409 0.000 1.293 1434 F CB -0.777 37.875 39.000 -0.579 0.000 1.013 1434 F HN -0.208 nan 8.300 nan 0.000 0.486 1435 F N -1.765 118.006 119.950 -0.298 0.000 2.416 1435 F HA 0.028 4.557 4.527 0.003 0.000 0.296 1435 F C 1.151 176.490 175.800 -0.769 0.000 1.099 1435 F CA 0.750 58.368 58.000 -0.638 0.000 1.427 1435 F CB -0.109 38.459 39.000 -0.720 0.000 1.079 1435 F HN -0.103 nan 8.300 nan 0.000 0.536 1436 F N -3.444 116.569 119.950 0.106 0.000 2.915 1436 F HA 0.199 4.729 4.527 0.005 0.000 0.347 1436 F C 0.008 176.008 175.800 0.333 0.000 1.104 1436 F CA -0.709 57.397 58.000 0.178 0.000 1.126 1436 F CB 0.087 39.175 39.000 0.147 0.000 1.145 1436 F HN -0.288 nan 8.300 nan 0.000 0.541 1437 Y N 0.000 120.391 120.300 0.151 0.000 2.660 1437 Y HA 0.000 4.549 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