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 1kf9_1_E DATA FIRST_RESID 1233 DATA SEQUENCE PKFTKcRSPE RETFScHWTX XXXXXXXXLG PIQLFYTRRN TQEWTQEWKE DATA SEQUENCE cPDYVSAGEN ScYFNSSFTS IWIPYcIKLT SNGGTVDEKc FSVDEIVQPD DATA SEQUENCE PPIALNWTLL NVSLTGIHAD IQVRWEAPRN ADIQKGWMVL EYELQYKEVN DATA SEQUENCE ETKWKMMDPI LTTSVPVYSL KVDKEYEVRV RSKQRNSGNY GEFSEVLYVT DATA SEQUENCE LP 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 1233 P HA 0.000 nan 4.420 nan 0.000 0.216 1233 P C 0.000 177.275 177.300 -0.042 0.000 1.155 1233 P CA 0.000 63.100 63.100 0.001 0.000 0.800 1233 P CB 0.000 31.679 31.700 -0.034 0.000 0.726 1234 K N 0.513 120.921 120.400 0.014 0.000 2.555 1234 K HA 0.553 4.867 4.320 -0.009 0.000 0.279 1234 K C -1.609 175.060 176.600 0.115 0.000 0.986 1234 K CA -0.611 55.675 56.287 -0.001 0.000 0.880 1234 K CB 1.393 33.929 32.500 0.061 0.000 1.474 1234 K HN 0.174 nan 8.250 nan 0.000 0.433 1235 F N 1.214 121.285 119.950 0.202 0.000 2.443 1235 F HA 0.180 4.701 4.527 -0.009 0.000 0.353 1235 F C 1.941 177.867 175.800 0.210 0.000 1.101 1235 F CA 0.123 58.290 58.000 0.278 0.000 1.226 1235 F CB 1.768 40.910 39.000 0.237 0.000 1.140 1235 F HN 0.835 nan 8.300 nan 0.000 0.557 1236 T N 1.675 116.505 114.554 0.460 0.000 3.004 1236 T HA 0.185 4.529 4.350 -0.009 0.000 0.243 1236 T C 0.386 175.192 174.700 0.176 0.000 1.020 1236 T CA 0.783 63.034 62.100 0.250 0.000 1.145 1236 T CB -0.003 68.974 68.868 0.183 0.000 0.876 1236 T HN 0.550 nan 8.240 nan 0.000 0.449 1237 K N -1.205 119.305 120.400 0.184 0.000 2.772 1237 K HA 0.471 4.786 4.320 -0.009 0.000 0.292 1237 K C -2.081 174.529 176.600 0.017 0.000 1.049 1237 K CA -0.841 55.472 56.287 0.043 0.000 0.846 1237 K CB 1.370 33.867 32.500 -0.006 0.000 1.514 1237 K HN 0.229 nan 8.250 nan 0.000 0.373 1238 c N 1.085 119.603 118.600 -0.136 0.000 2.626 1238 c HA 0.733 5.298 4.570 -0.009 0.000 0.310 1238 c C -1.062 172.926 174.090 -0.171 0.000 1.191 1238 c CA -0.723 55.508 56.329 -0.164 0.000 1.517 1238 c CB 1.444 43.646 42.510 -0.514 0.000 2.102 1238 c HN 0.871 nan 8.230 nan 0.000 0.479 1239 R N 1.247 121.722 120.500 -0.042 0.000 2.515 1239 R HA 0.545 4.879 4.340 -0.009 0.000 0.278 1239 R C -1.444 174.870 176.300 0.023 0.000 1.107 1239 R CA 0.075 56.144 56.100 -0.052 0.000 0.945 1239 R CB 1.534 31.819 30.300 -0.025 0.000 1.219 1239 R HN 0.717 nan 8.270 nan 0.000 0.434 1240 S N 5.546 121.227 115.700 -0.032 0.000 2.474 1240 S HA 0.360 4.824 4.470 -0.009 0.000 0.320 1240 S C -1.574 173.027 174.600 0.002 0.000 1.067 1240 S CA -1.917 56.293 58.200 0.017 0.000 1.127 1240 S CB 1.334 64.509 63.200 -0.042 0.000 0.971 1240 S HN 0.647 nan 8.310 nan 0.000 0.472 1241 P HA -0.063 nan 4.420 nan 0.000 0.218 1241 P C 0.529 177.853 177.300 0.040 0.000 1.149 1241 P CA 1.177 64.299 63.100 0.036 0.000 0.817 1241 P CB 0.155 31.892 31.700 0.062 0.000 0.785 1242 E N -1.029 119.208 120.200 0.061 0.000 3.067 1242 E HA 0.095 4.440 4.350 -0.009 0.000 0.188 1242 E C 0.359 177.040 176.600 0.135 0.000 0.964 1242 E CA -0.655 55.798 56.400 0.088 0.000 1.286 1242 E CB -0.637 29.128 29.700 0.108 0.000 1.051 1242 E HN -0.047 nan 8.360 nan 0.000 0.465 1243 R N 0.607 121.155 120.500 0.080 0.000 3.758 1243 R HA -0.214 4.120 4.340 -0.009 0.000 0.299 1243 R C -0.266 176.213 176.300 0.299 0.000 1.182 1243 R CA 1.702 57.866 56.100 0.107 0.000 0.809 1243 R CB -1.119 29.177 30.300 -0.007 0.000 1.249 1243 R HN 0.440 nan 8.270 nan 0.000 0.497 1244 E N -1.648 118.662 120.200 0.182 0.000 2.576 1244 E HA 0.056 4.400 4.350 -0.009 0.000 0.214 1244 E C -0.184 176.463 176.600 0.078 0.000 0.859 1244 E CA 0.756 57.231 56.400 0.125 0.000 1.399 1244 E CB 1.225 30.965 29.700 0.067 0.000 1.374 1244 E HN 0.513 nan 8.360 nan 0.000 0.718 1245 T N -0.805 113.797 114.554 0.081 0.000 2.868 1245 T HA 0.658 5.002 4.350 -0.009 0.000 0.306 1245 T C -0.970 173.784 174.700 0.090 0.000 1.224 1245 T CA -0.979 61.131 62.100 0.017 0.000 1.012 1245 T CB 1.767 70.604 68.868 -0.053 0.000 1.221 1245 T HN 0.118 nan 8.240 nan 0.000 0.499 1246 F N -0.964 118.878 119.950 -0.181 0.000 2.686 1246 F HA 0.863 5.384 4.527 -0.010 0.000 0.311 1246 F C -1.101 174.654 175.800 -0.074 0.000 1.128 1246 F CA -0.803 57.102 58.000 -0.159 0.000 0.946 1246 F CB 1.478 40.317 39.000 -0.268 0.000 1.336 1246 F HN 1.003 nan 8.300 nan 0.000 0.457 1247 S N 1.017 116.795 115.700 0.129 0.000 2.546 1247 S HA 0.798 5.263 4.470 -0.009 0.000 0.274 1247 S C -1.551 173.176 174.600 0.212 0.000 1.121 1247 S CA -0.678 57.585 58.200 0.105 0.000 0.887 1247 S CB 1.180 64.468 63.200 0.147 0.000 1.094 1247 S HN 1.030 nan 8.310 nan 0.000 0.474 1248 c N 2.926 121.641 118.600 0.191 0.000 2.435 1248 c HA 0.755 5.320 4.570 -0.009 0.000 0.333 1248 c C -0.020 174.114 174.090 0.074 0.000 1.202 1248 c CA -0.389 56.062 56.329 0.202 0.000 1.830 1248 c CB 0.614 43.276 42.510 0.253 0.000 2.326 1248 c HN 0.956 nan 8.230 nan 0.000 0.507 1249 H N -0.351 118.830 119.070 0.186 0.000 2.855 1249 H HA 0.605 5.156 4.556 -0.009 0.000 0.363 1249 H C -1.043 174.539 175.328 0.423 0.000 1.185 1249 H CA -0.118 55.972 56.048 0.070 0.000 1.174 1249 H CB 2.223 31.973 29.762 -0.019 0.000 1.857 1249 H HN 0.901 nan 8.280 nan 0.000 0.565 1250 W N -0.380 121.147 121.300 0.379 0.000 2.982 1250 W HA 0.448 5.102 4.660 -0.010 0.000 0.344 1250 W C -1.394 175.220 176.519 0.158 0.000 1.215 1250 W CA -0.841 56.658 57.345 0.258 0.000 1.182 1250 W CB 0.011 29.570 29.460 0.163 0.000 1.437 1250 W HN 0.667 nan 8.180 nan 0.000 0.570 1262 G N 3.045 111.833 108.800 -0.020 0.000 2.192 1262 G HA2 -0.064 3.890 3.960 -0.009 0.000 0.152 1262 G HA3 -0.064 3.890 3.960 -0.009 0.000 0.152 1262 G C -2.583 172.296 174.900 -0.034 0.000 1.057 1262 G CA -0.366 44.718 45.100 -0.028 0.000 0.748 1262 G HN 0.451 nan 8.290 nan 0.000 0.488 1263 P HA -0.014 nan 4.420 nan 0.000 0.255 1263 P C 0.615 177.875 177.300 -0.067 0.000 1.123 1263 P CA 0.799 63.868 63.100 -0.051 0.000 0.766 1263 P CB 0.112 31.773 31.700 -0.064 0.000 0.705 1264 I N 3.717 124.248 120.570 -0.064 0.000 2.472 1264 I HA 0.174 4.338 4.170 -0.009 0.000 0.290 1264 I C 1.087 177.104 176.117 -0.167 0.000 1.016 1264 I CA -0.029 61.188 61.300 -0.137 0.000 1.348 1264 I CB 0.407 38.302 38.000 -0.175 0.000 1.417 1264 I HN 0.311 nan 8.210 nan 0.000 0.521 1265 Q N 5.687 125.372 119.800 -0.192 0.000 2.495 1265 Q HA 0.769 5.103 4.340 -0.009 0.000 0.287 1265 Q C -1.232 174.665 176.000 -0.173 0.000 1.078 1265 Q CA -1.044 54.700 55.803 -0.099 0.000 0.793 1265 Q CB 3.137 31.843 28.738 -0.053 0.000 1.459 1265 Q HN 0.554 nan 8.270 nan 0.000 0.422 1266 L N 0.875 122.043 121.223 -0.092 0.000 2.410 1266 L HA 0.674 5.008 4.340 -0.009 0.000 0.270 1266 L C -1.908 174.956 176.870 -0.011 0.000 0.983 1266 L CA -0.595 54.279 54.840 0.056 0.000 0.822 1266 L CB 1.165 43.373 42.059 0.248 0.000 1.285 1266 L HN 0.576 nan 8.230 nan 0.000 0.409 1267 F N 3.782 123.920 119.950 0.314 0.000 2.546 1267 F HA 0.626 5.147 4.527 -0.010 0.000 0.320 1267 F C -0.360 175.888 175.800 0.747 0.000 1.076 1267 F CA -0.538 57.711 58.000 0.414 0.000 0.928 1267 F CB 1.738 40.895 39.000 0.262 0.000 1.189 1267 F HN 0.460 nan 8.300 nan 0.000 0.465 1268 Y N -1.282 119.479 120.300 0.768 0.000 2.662 1268 Y HA 0.890 5.433 4.550 -0.011 0.000 0.335 1268 Y C -0.616 175.368 175.900 0.139 0.000 1.066 1268 Y CA -1.216 57.215 58.100 0.552 0.000 1.116 1268 Y CB 1.937 40.715 38.460 0.531 0.000 1.308 1268 Y HN 0.637 nan 8.280 nan 0.000 0.502 1269 T N 0.971 115.487 114.554 -0.063 0.000 2.886 1269 T HA 0.579 4.924 4.350 -0.009 0.000 0.330 1269 T C -1.981 172.658 174.700 -0.101 0.000 1.488 1269 T CA -0.975 60.920 62.100 -0.341 0.000 1.054 1269 T CB 1.334 69.597 68.868 -1.009 0.000 1.348 1269 T HN 1.168 nan 8.240 nan 0.000 0.489 1270 R N 0.038 120.481 120.500 -0.096 0.000 2.680 1270 R HA 0.787 5.122 4.340 -0.009 0.000 0.269 1270 R C -0.758 175.347 176.300 -0.325 0.000 1.026 1270 R CA -0.961 54.994 56.100 -0.242 0.000 0.889 1270 R CB 0.823 30.711 30.300 -0.686 0.000 1.241 1270 R HN 0.680 nan 8.270 nan 0.000 0.463 1271 R N 1.898 121.956 120.500 -0.737 0.000 3.268 1271 R HA 0.101 4.436 4.340 -0.009 0.000 0.217 1271 R C 0.409 176.449 176.300 -0.432 0.000 1.568 1271 R CA 0.387 55.983 56.100 -0.841 0.000 1.322 1271 R CB -1.723 27.812 30.300 -1.274 0.000 1.280 1271 R HN 0.919 nan 8.270 nan 0.000 0.667 1272 N N -1.281 117.258 118.700 -0.268 0.000 2.511 1272 N HA -0.142 4.593 4.740 -0.009 0.000 0.190 1272 N C 1.722 177.168 175.510 -0.106 0.000 1.037 1272 N CA 0.760 53.713 53.050 -0.161 0.000 0.895 1272 N CB 0.165 38.585 38.487 -0.111 0.000 1.149 1272 N HN 0.305 nan 8.380 nan 0.000 0.437 1273 T N -1.753 112.749 114.554 -0.086 0.000 3.098 1273 T HA 0.091 4.436 4.350 -0.009 0.000 0.266 1273 T C 1.125 175.784 174.700 -0.068 0.000 1.145 1273 T CA 2.349 64.415 62.100 -0.058 0.000 1.092 1273 T CB -0.110 68.735 68.868 -0.037 0.000 0.908 1273 T HN 0.642 nan 8.240 nan 0.000 0.526 1274 Q N -1.696 118.040 119.800 -0.106 0.000 5.767 1274 Q HA 0.347 4.682 4.340 -0.009 0.000 0.309 1274 Q C 1.003 176.892 176.000 -0.186 0.000 0.765 1274 Q CA 1.271 57.005 55.803 -0.114 0.000 0.724 1274 Q CB -0.921 27.773 28.738 -0.075 0.000 0.645 1274 Q HN 0.692 nan 8.270 nan 0.000 0.654 1275 E N -0.640 119.460 120.200 -0.167 0.000 3.597 1275 E HA 0.559 4.904 4.350 -0.009 0.000 0.372 1275 E C -0.328 176.093 176.600 -0.299 0.000 0.630 1275 E CA 0.068 56.324 56.400 -0.240 0.000 2.363 1275 E CB -0.082 29.578 29.700 -0.068 0.000 2.062 1275 E HN 0.886 nan 8.360 nan 0.000 0.569 1276 W N 1.304 122.556 121.300 -0.079 0.000 1.714 1276 W HA 0.389 5.046 4.660 -0.004 0.000 0.363 1276 W C 0.539 176.990 176.519 -0.113 0.000 0.724 1276 W CA 0.402 57.676 57.345 -0.118 0.000 1.804 1276 W CB 0.511 29.898 29.460 -0.121 0.000 1.900 1276 W HN 0.537 nan 8.180 nan 0.000 0.296 1277 T N -2.306 112.284 114.554 0.059 0.000 3.214 1277 T HA 0.084 4.429 4.350 -0.009 0.000 0.264 1277 T C 0.238 174.938 174.700 -0.000 0.000 1.012 1277 T CA -0.460 61.657 62.100 0.029 0.000 0.901 1277 T CB 0.036 68.910 68.868 0.010 0.000 1.070 1277 T HN 0.238 nan 8.240 nan 0.000 0.561 1278 Q N 2.694 122.482 119.800 -0.020 0.000 2.303 1278 Q HA 0.301 4.636 4.340 -0.009 0.000 0.257 1278 Q C -0.266 175.672 176.000 -0.103 0.000 0.941 1278 Q CA -0.613 55.158 55.803 -0.053 0.000 0.931 1278 Q CB 0.577 29.274 28.738 -0.069 0.000 1.215 1278 Q HN 0.580 nan 8.270 nan 0.000 0.437 1279 E N 2.995 123.165 120.200 -0.049 0.000 2.417 1279 E HA -0.026 4.319 4.350 -0.009 0.000 0.261 1279 E C -1.141 175.445 176.600 -0.024 0.000 1.000 1279 E CA -0.352 56.041 56.400 -0.011 0.000 0.919 1279 E CB 0.226 29.946 29.700 0.032 0.000 0.955 1279 E HN 0.547 nan 8.360 nan 0.000 0.455 1280 W N 3.342 124.607 121.300 -0.058 0.000 2.493 1280 W HA -0.059 4.598 4.660 -0.005 0.000 0.337 1280 W C 0.683 177.168 176.519 -0.056 0.000 1.234 1280 W CA 0.485 57.786 57.345 -0.073 0.000 1.286 1280 W CB 0.422 29.819 29.460 -0.105 0.000 1.188 1280 W HN 0.465 nan 8.180 nan 0.000 0.564 1281 K N 2.091 122.502 120.400 0.020 0.000 2.306 1281 K HA 0.351 4.665 4.320 -0.009 0.000 0.236 1281 K C -0.687 175.969 176.600 0.093 0.000 1.013 1281 K CA -1.117 55.130 56.287 -0.068 0.000 0.857 1281 K CB 1.856 34.080 32.500 -0.459 0.000 1.214 1281 K HN 0.402 nan 8.250 nan 0.000 0.449 1282 E N 0.346 120.569 120.200 0.039 0.000 2.222 1282 E HA 0.126 4.471 4.350 -0.009 0.000 0.272 1282 E C -0.868 175.643 176.600 -0.147 0.000 0.982 1282 E CA -0.723 55.518 56.400 -0.265 0.000 0.842 1282 E CB 1.344 30.806 29.700 -0.397 0.000 1.144 1282 E HN 0.594 nan 8.360 nan 0.000 0.397 1283 c N 6.560 124.953 118.600 -0.346 0.000 2.106 1283 c HA -0.005 4.559 4.570 -0.009 0.000 0.402 1283 c C -1.051 172.627 174.090 -0.687 0.000 1.548 1283 c CA -0.836 55.102 56.329 -0.650 0.000 1.432 1283 c CB -0.220 41.557 42.510 -1.221 0.000 2.584 1283 c HN 0.670 nan 8.230 nan 0.000 0.604 1284 P HA 0.017 nan 4.420 nan 0.000 0.226 1284 P C -0.064 176.984 177.300 -0.420 0.000 1.153 1284 P CA 1.427 64.148 63.100 -0.631 0.000 0.777 1284 P CB 0.085 31.067 31.700 -1.197 0.000 0.794 1285 D N -1.782 118.310 120.400 -0.513 0.000 2.452 1285 D HA 0.091 4.726 4.640 -0.009 0.000 0.226 1285 D C -0.402 175.738 176.300 -0.266 0.000 1.366 1285 D CA -0.608 53.241 54.000 -0.253 0.000 0.986 1285 D CB 0.218 40.973 40.800 -0.075 0.000 1.420 1285 D HN -0.247 nan 8.370 nan 0.000 0.583 1286 Y N 1.957 122.210 120.300 -0.078 0.000 2.523 1286 Y HA 0.048 4.592 4.550 -0.009 0.000 0.279 1286 Y C 1.991 177.845 175.900 -0.078 0.000 1.139 1286 Y CA 0.686 58.753 58.100 -0.054 0.000 1.296 1286 Y CB 0.493 38.948 38.460 -0.008 0.000 1.045 1286 Y HN 0.407 nan 8.280 nan 0.000 0.538 1287 V N -2.833 117.115 119.914 0.056 0.000 2.690 1287 V HA -0.039 4.075 4.120 -0.009 0.000 0.240 1287 V C 2.024 178.070 176.094 -0.081 0.000 1.078 1287 V CA 1.557 63.851 62.300 -0.009 0.000 1.102 1287 V CB -0.379 31.440 31.823 -0.006 0.000 0.800 1287 V HN 0.168 nan 8.190 nan 0.000 0.479 1288 S N 1.600 117.215 115.700 -0.141 0.000 2.401 1288 S HA -0.262 4.202 4.470 -0.009 0.000 0.236 1288 S C 1.872 176.327 174.600 -0.241 0.000 1.058 1288 S CA 2.407 60.438 58.200 -0.281 0.000 1.151 1288 S CB -0.946 61.910 63.200 -0.574 0.000 1.049 1288 S HN 1.098 nan 8.310 nan 0.000 0.432 1289 A N 0.929 123.650 122.820 -0.166 0.000 2.250 1289 A HA 0.489 4.803 4.320 -0.009 0.000 0.208 1289 A C 1.059 178.613 177.584 -0.049 0.000 1.254 1289 A CA 0.789 52.788 52.037 -0.063 0.000 0.858 1289 A CB -1.344 17.650 19.000 -0.011 0.000 0.820 1289 A HN 1.092 nan 8.150 nan 0.000 0.484 1290 G N -0.963 107.800 108.800 -0.063 0.000 2.757 1290 G HA2 -0.013 3.942 3.960 -0.009 0.000 0.638 1290 G HA3 -0.013 3.942 3.960 -0.009 0.000 0.638 1290 G C -0.726 174.129 174.900 -0.075 0.000 1.344 1290 G CA -0.447 44.633 45.100 -0.034 0.000 0.855 1290 G HN 0.331 nan 8.290 nan 0.000 0.537 1291 E N 0.431 120.596 120.200 -0.058 0.000 2.349 1291 E HA 0.527 4.872 4.350 -0.009 0.000 0.265 1291 E C 1.018 177.502 176.600 -0.194 0.000 1.064 1291 E CA -0.210 56.138 56.400 -0.087 0.000 0.886 1291 E CB 0.519 30.195 29.700 -0.040 0.000 1.036 1291 E HN 0.702 nan 8.360 nan 0.000 0.413 1292 N N 0.248 118.777 118.700 -0.286 0.000 2.758 1292 N HA -0.186 4.548 4.740 -0.009 0.000 0.248 1292 N C -1.371 173.349 175.510 -1.316 0.000 1.076 1292 N CA 1.182 53.793 53.050 -0.733 0.000 0.696 1292 N CB -1.037 37.190 38.487 -0.434 0.000 0.979 1292 N HN 0.441 nan 8.380 nan 0.000 0.550 1293 S N -2.074 112.996 115.700 -1.050 0.000 2.671 1293 S HA 0.786 5.250 4.470 -0.009 0.000 0.277 1293 S C -0.779 173.505 174.600 -0.526 0.000 1.165 1293 S CA -0.379 57.209 58.200 -1.020 0.000 0.822 1293 S CB 2.579 65.216 63.200 -0.939 0.000 1.150 1293 S HN 0.478 nan 8.310 nan 0.000 0.479 1294 c N 1.550 119.960 118.600 -0.317 0.000 2.698 1294 c HA 0.839 5.404 4.570 -0.009 0.000 0.309 1294 c C -1.762 172.229 174.090 -0.165 0.000 1.186 1294 c CA -0.473 55.758 56.329 -0.164 0.000 1.474 1294 c CB 0.686 43.246 42.510 0.084 0.000 2.020 1294 c HN 0.963 nan 8.230 nan 0.000 0.474 1295 Y N 4.220 124.246 120.300 -0.457 0.000 2.391 1295 Y HA 0.745 5.290 4.550 -0.008 0.000 0.341 1295 Y C -1.571 173.987 175.900 -0.569 0.000 0.965 1295 Y CA -0.898 56.993 58.100 -0.347 0.000 1.067 1295 Y CB 1.017 39.348 38.460 -0.215 0.000 1.199 1295 Y HN 0.623 nan 8.280 nan 0.000 0.450 1296 F N 6.106 125.372 119.950 -1.141 0.000 2.375 1296 F HA 0.325 4.846 4.527 -0.010 0.000 0.361 1296 F C -0.037 175.233 175.800 -0.883 0.000 1.117 1296 F CA -1.100 56.327 58.000 -0.956 0.000 1.037 1296 F CB 0.667 38.923 39.000 -1.240 0.000 1.192 1296 F HN 0.591 nan 8.300 nan 0.000 0.452 1297 N N -0.044 118.490 118.700 -0.277 0.000 2.347 1297 N HA 0.049 4.783 4.740 -0.009 0.000 0.253 1297 N C 1.076 176.588 175.510 0.002 0.000 1.274 1297 N CA -0.005 52.978 53.050 -0.113 0.000 0.941 1297 N CB 0.311 38.888 38.487 0.149 0.000 1.200 1297 N HN 0.453 nan 8.380 nan 0.000 0.514 1298 S N -1.550 114.153 115.700 0.006 0.000 2.493 1298 S HA -0.215 4.249 4.470 -0.009 0.000 0.243 1298 S C 1.455 176.037 174.600 -0.029 0.000 0.991 1298 S CA 1.013 59.212 58.200 -0.002 0.000 0.957 1298 S CB -1.059 62.126 63.200 -0.025 0.000 0.756 1298 S HN 0.744 nan 8.310 nan 0.000 0.521 1299 S N -0.404 115.245 115.700 -0.084 0.000 2.528 1299 S HA 0.240 4.705 4.470 -0.009 0.000 0.219 1299 S C 1.050 175.468 174.600 -0.303 0.000 0.985 1299 S CA -0.197 57.871 58.200 -0.221 0.000 0.914 1299 S CB -0.570 62.427 63.200 -0.339 0.000 0.776 1299 S HN 0.490 nan 8.310 nan 0.000 0.526 1300 F N 1.936 121.915 119.950 0.048 0.000 2.717 1300 F HA 0.355 4.876 4.527 -0.010 0.000 0.297 1300 F C 0.813 176.745 175.800 0.220 0.000 1.113 1300 F CA -0.163 57.910 58.000 0.120 0.000 1.319 1300 F CB -0.037 39.020 39.000 0.093 0.000 1.097 1300 F HN 0.034 nan 8.300 nan 0.000 0.595 1301 T N 0.531 115.266 114.554 0.300 0.000 2.780 1301 T HA 0.408 4.752 4.350 -0.009 0.000 0.294 1301 T C -0.001 174.833 174.700 0.223 0.000 0.949 1301 T CA -0.035 62.242 62.100 0.294 0.000 1.074 1301 T CB 1.066 70.055 68.868 0.203 0.000 0.910 1301 T HN -0.131 nan 8.240 nan 0.000 0.501 1302 S N 2.992 118.859 115.700 0.277 0.000 2.557 1302 S HA 0.575 5.040 4.470 -0.009 0.000 0.291 1302 S C -0.255 174.392 174.600 0.078 0.000 1.116 1302 S CA -0.837 57.476 58.200 0.187 0.000 0.992 1302 S CB 0.672 63.999 63.200 0.211 0.000 1.028 1302 S HN 0.473 nan 8.310 nan 0.000 0.484 1303 I N 2.241 122.762 120.570 -0.081 0.000 2.664 1303 I HA 0.313 4.477 4.170 -0.009 0.000 0.308 1303 I C 0.584 176.548 176.117 -0.255 0.000 0.984 1303 I CA -0.485 60.560 61.300 -0.425 0.000 1.213 1303 I CB 0.146 37.534 38.000 -1.020 0.000 1.379 1303 I HN 0.934 nan 8.210 nan 0.000 0.501 1304 W N 1.940 123.245 121.300 0.008 0.000 4.310 1304 W HA -0.208 4.446 4.660 -0.010 0.000 0.320 1304 W C -0.390 176.116 176.519 -0.022 0.000 1.168 1304 W CA 0.012 57.346 57.345 -0.017 0.000 0.757 1304 W CB -1.527 27.921 29.460 -0.021 0.000 2.221 1304 W HN 0.244 nan 8.180 nan 0.000 1.517 1305 I N 0.852 121.489 120.570 0.112 0.000 2.474 1305 I HA 0.317 4.481 4.170 -0.009 0.000 0.294 1305 I C -1.815 174.311 176.117 0.015 0.000 1.005 1305 I CA -2.484 58.841 61.300 0.040 0.000 1.113 1305 I CB 1.532 39.553 38.000 0.035 0.000 1.289 1305 I HN -0.435 nan 8.210 nan 0.000 0.436 1306 P HA 0.299 nan 4.420 nan 0.000 0.282 1306 P C -1.332 175.888 177.300 -0.134 0.000 1.262 1306 P CA 0.086 63.126 63.100 -0.101 0.000 0.773 1306 P CB 0.268 31.870 31.700 -0.165 0.000 0.879 1307 Y N 1.529 121.597 120.300 -0.387 0.000 2.509 1307 Y HA 0.561 5.106 4.550 -0.007 0.000 0.341 1307 Y C 0.202 175.898 175.900 -0.341 0.000 1.038 1307 Y CA -0.554 57.289 58.100 -0.429 0.000 1.089 1307 Y CB 1.641 39.515 38.460 -0.977 0.000 1.241 1307 Y HN 0.346 nan 8.280 nan 0.000 0.468 1308 c N 3.887 122.518 118.600 0.052 0.000 2.698 1308 c HA 0.772 5.337 4.570 -0.009 0.000 0.309 1308 c C -0.819 173.493 174.090 0.370 0.000 1.186 1308 c CA -1.008 55.410 56.329 0.148 0.000 1.474 1308 c CB 0.330 42.880 42.510 0.068 0.000 2.020 1308 c HN 0.689 nan 8.230 nan 0.000 0.474 1309 I N 0.355 121.224 120.570 0.499 0.000 2.647 1309 I HA 0.715 4.880 4.170 -0.009 0.000 0.295 1309 I C -0.995 175.552 176.117 0.717 0.000 1.078 1309 I CA -0.588 61.125 61.300 0.689 0.000 1.048 1309 I CB 1.726 40.075 38.000 0.581 0.000 1.239 1309 I HN 0.465 nan 8.210 nan 0.000 0.421 1310 K N 5.286 126.060 120.400 0.623 0.000 2.221 1310 K HA 0.613 4.927 4.320 -0.009 0.000 0.258 1310 K C -1.455 175.255 176.600 0.184 0.000 0.944 1310 K CA -0.671 55.775 56.287 0.265 0.000 0.823 1310 K CB 2.177 34.566 32.500 -0.186 0.000 1.113 1310 K HN 0.640 nan 8.250 nan 0.000 0.431 1311 L N 2.903 124.053 121.223 -0.122 0.000 2.287 1311 L HA 0.356 4.690 4.340 -0.009 0.000 0.287 1311 L C -0.653 176.061 176.870 -0.260 0.000 1.022 1311 L CA -0.288 54.305 54.840 -0.411 0.000 0.814 1311 L CB 1.828 43.355 42.059 -0.886 0.000 1.217 1311 L HN 0.657 nan 8.230 nan 0.000 0.420 1312 T N 2.506 116.957 114.554 -0.171 0.000 2.794 1312 T HA 0.353 4.697 4.350 -0.009 0.000 0.280 1312 T C 0.000 174.618 174.700 -0.136 0.000 0.987 1312 T CA -0.004 62.034 62.100 -0.103 0.000 0.993 1312 T CB 1.839 70.753 68.868 0.077 0.000 0.939 1312 T HN 0.685 nan 8.240 nan 0.000 0.449 1313 S N 1.569 117.195 115.700 -0.123 0.000 3.831 1313 S HA 0.299 4.763 4.470 -0.009 0.000 0.222 1313 S C 1.729 176.287 174.600 -0.070 0.000 1.036 1313 S CA -0.279 57.857 58.200 -0.107 0.000 1.519 1313 S CB 0.294 63.429 63.200 -0.108 0.000 1.039 1313 S HN 0.851 nan 8.310 nan 0.000 0.690 1314 N N 0.335 118.999 118.700 -0.060 0.000 2.207 1314 N HA 0.067 4.801 4.740 -0.009 0.000 0.182 1314 N C 0.591 176.071 175.510 -0.049 0.000 1.020 1314 N CA 1.070 54.093 53.050 -0.046 0.000 0.858 1314 N CB -0.397 38.068 38.487 -0.037 0.000 0.991 1314 N HN 0.453 nan 8.380 nan 0.000 0.427 1315 G N 0.029 108.795 108.800 -0.056 0.000 3.039 1315 G HA2 0.551 4.506 3.960 -0.009 0.000 0.329 1315 G HA3 0.551 4.506 3.960 -0.009 0.000 0.329 1315 G C 0.353 175.208 174.900 -0.075 0.000 1.361 1315 G CA 0.034 45.098 45.100 -0.059 0.000 1.088 1315 G HN 0.579 nan 8.290 nan 0.000 0.501 1316 G N 1.721 110.467 108.800 -0.090 0.000 2.749 1316 G HA2 -0.114 3.840 3.960 -0.009 0.000 0.242 1316 G HA3 -0.114 3.840 3.960 -0.009 0.000 0.242 1316 G C 0.309 175.129 174.900 -0.133 0.000 1.364 1316 G CA -0.286 44.744 45.100 -0.116 0.000 0.888 1316 G HN 1.088 nan 8.290 nan 0.000 0.566 1317 T N 0.008 114.468 114.554 -0.157 0.000 2.867 1317 T HA 0.327 4.671 4.350 -0.009 0.000 0.297 1317 T C 1.430 176.051 174.700 -0.132 0.000 0.989 1317 T CA 0.381 62.381 62.100 -0.166 0.000 1.159 1317 T CB 1.683 70.445 68.868 -0.177 0.000 0.928 1317 T HN 0.936 nan 8.240 nan 0.000 0.538 1318 V N 1.737 121.560 119.914 -0.151 0.000 3.048 1318 V HA 0.191 4.305 4.120 -0.009 0.000 0.241 1318 V C 0.557 176.572 176.094 -0.131 0.000 1.129 1318 V CA 0.833 63.048 62.300 -0.140 0.000 1.128 1318 V CB 0.526 32.244 31.823 -0.174 0.000 0.849 1318 V HN 0.810 nan 8.190 nan 0.000 0.475 1319 D N -0.617 119.680 120.400 -0.171 0.000 2.570 1319 D HA 0.513 5.147 4.640 -0.009 0.000 0.244 1319 D C -1.343 174.969 176.300 0.021 0.000 1.178 1319 D CA -0.245 53.689 54.000 -0.110 0.000 0.881 1319 D CB 2.774 43.404 40.800 -0.284 0.000 1.453 1319 D HN 0.225 nan 8.370 nan 0.000 0.447 1320 E N 1.377 121.699 120.200 0.203 0.000 2.343 1320 E HA 0.319 4.663 4.350 -0.009 0.000 0.288 1320 E C -1.798 175.019 176.600 0.362 0.000 0.907 1320 E CA -0.751 55.833 56.400 0.308 0.000 0.792 1320 E CB 1.216 31.017 29.700 0.168 0.000 1.275 1320 E HN 0.093 nan 8.360 nan 0.000 0.402 1321 K N 3.505 124.172 120.400 0.446 0.000 2.375 1321 K HA 0.690 5.004 4.320 -0.009 0.000 0.249 1321 K C -1.548 175.255 176.600 0.338 0.000 0.942 1321 K CA -0.768 55.730 56.287 0.351 0.000 0.806 1321 K CB 1.671 34.339 32.500 0.279 0.000 1.227 1321 K HN 0.738 nan 8.250 nan 0.000 0.430 1322 c N 3.817 122.599 118.600 0.303 0.000 2.626 1322 c HA 0.786 5.350 4.570 -0.009 0.000 0.310 1322 c C -0.843 173.430 174.090 0.305 0.000 1.191 1322 c CA -0.724 55.743 56.329 0.230 0.000 1.517 1322 c CB -0.017 42.593 42.510 0.166 0.000 2.102 1322 c HN 0.890 nan 8.230 nan 0.000 0.479 1323 F N 0.129 120.117 119.950 0.063 0.000 3.397 1323 F HA 0.806 5.329 4.527 -0.007 0.000 0.327 1323 F C -0.678 175.112 175.800 -0.016 0.000 1.143 1323 F CA -0.735 57.253 58.000 -0.019 0.000 0.864 1323 F CB 0.682 39.603 39.000 -0.131 0.000 1.530 1323 F HN 0.504 nan 8.300 nan 0.000 0.498 1324 S N -0.547 115.224 115.700 0.119 0.000 2.540 1324 S HA 0.516 4.980 4.470 -0.009 0.000 0.275 1324 S C -0.095 174.508 174.600 0.005 0.000 1.123 1324 S CA -0.309 57.881 58.200 -0.017 0.000 0.907 1324 S CB 1.417 64.620 63.200 0.006 0.000 1.081 1324 S HN 0.927 nan 8.310 nan 0.000 0.476 1325 V N 1.342 121.129 119.914 -0.212 0.000 2.313 1325 V HA -0.245 3.869 4.120 -0.009 0.000 0.253 1325 V C 2.240 178.177 176.094 -0.262 0.000 1.070 1325 V CA 2.465 64.570 62.300 -0.324 0.000 1.057 1325 V CB -0.904 30.683 31.823 -0.392 0.000 0.653 1325 V HN 0.932 nan 8.190 nan 0.000 0.450 1326 D N -0.164 120.084 120.400 -0.254 0.000 2.149 1326 D HA -0.170 4.464 4.640 -0.009 0.000 0.198 1326 D C 2.256 178.455 176.300 -0.168 0.000 0.990 1326 D CA 1.434 55.297 54.000 -0.228 0.000 0.839 1326 D CB -0.185 40.487 40.800 -0.213 0.000 0.948 1326 D HN 0.660 nan 8.370 nan 0.000 0.460 1327 E N 0.245 120.369 120.200 -0.127 0.000 2.110 1327 E HA -0.122 4.222 4.350 -0.009 0.000 0.193 1327 E C 1.906 178.401 176.600 -0.175 0.000 0.988 1327 E CA 0.633 56.964 56.400 -0.115 0.000 0.804 1327 E CB -0.184 29.482 29.700 -0.055 0.000 0.745 1327 E HN 0.493 nan 8.360 nan 0.000 0.458 1328 I N -1.347 119.076 120.570 -0.245 0.000 3.858 1328 I HA 0.176 4.341 4.170 -0.009 0.000 0.325 1328 I C -0.146 175.835 176.117 -0.228 0.000 1.403 1328 I CA -0.398 60.720 61.300 -0.303 0.000 1.169 1328 I CB 0.371 38.051 38.000 -0.533 0.000 1.077 1328 I HN -0.263 nan 8.210 nan 0.000 0.403 1329 V N 2.316 122.117 119.914 -0.189 0.000 2.432 1329 V HA 0.253 4.367 4.120 -0.009 0.000 0.271 1329 V C 0.010 176.028 176.094 -0.128 0.000 1.046 1329 V CA 0.064 62.273 62.300 -0.150 0.000 0.945 1329 V CB 0.960 32.686 31.823 -0.162 0.000 0.992 1329 V HN 0.491 nan 8.190 nan 0.000 0.471 1330 Q N 6.628 126.372 119.800 -0.094 0.000 2.533 1330 Q HA 0.317 4.652 4.340 -0.009 0.000 0.251 1330 Q C -2.593 173.380 176.000 -0.045 0.000 0.966 1330 Q CA -1.682 54.075 55.803 -0.077 0.000 0.714 1330 Q CB 2.767 31.459 28.738 -0.077 0.000 1.284 1330 Q HN 0.517 nan 8.270 nan 0.000 0.478 1331 P HA -0.054 nan 4.420 nan 0.000 0.270 1331 P C -0.385 176.920 177.300 0.009 0.000 1.223 1331 P CA -0.099 62.998 63.100 -0.006 0.000 0.785 1331 P CB 0.969 32.663 31.700 -0.010 0.000 0.923 1332 D N 1.666 122.085 120.400 0.032 0.000 2.361 1332 D HA 0.181 4.815 4.640 -0.009 0.000 0.239 1332 D C -1.956 174.371 176.300 0.046 0.000 1.200 1332 D CA -1.001 53.020 54.000 0.035 0.000 0.915 1332 D CB -0.584 40.246 40.800 0.050 0.000 1.170 1332 D HN 0.262 nan 8.370 nan 0.000 0.444 1333 P HA 0.222 nan 4.420 nan 0.000 0.275 1333 P C -2.507 174.832 177.300 0.065 0.000 1.228 1333 P CA -1.180 61.940 63.100 0.033 0.000 0.786 1333 P CB -0.071 31.638 31.700 0.015 0.000 0.927 1334 P HA 0.182 nan 4.420 nan 0.000 0.272 1334 P C -0.226 177.114 177.300 0.066 0.000 1.230 1334 P CA 0.089 63.247 63.100 0.096 0.000 0.788 1334 P CB 0.537 32.239 31.700 0.003 0.000 0.949 1335 I N -3.635 117.003 120.570 0.112 0.000 3.436 1335 I HA 0.756 4.920 4.170 -0.009 0.000 0.296 1335 I C 0.198 176.388 176.117 0.123 0.000 1.143 1335 I CA -1.654 59.703 61.300 0.095 0.000 1.009 1335 I CB 0.781 38.831 38.000 0.083 0.000 1.301 1335 I HN 0.412 nan 8.210 nan 0.000 0.503 1336 A N 1.681 124.559 122.820 0.098 0.000 2.704 1336 A HA -0.119 4.195 4.320 -0.009 0.000 0.299 1336 A C 0.179 177.846 177.584 0.138 0.000 1.507 1336 A CA 0.269 52.367 52.037 0.100 0.000 0.776 1336 A CB -2.130 16.919 19.000 0.082 0.000 1.027 1336 A HN 0.545 nan 8.150 nan 0.000 0.475 1337 L N 0.147 121.454 121.223 0.141 0.000 2.513 1337 L HA 0.241 4.575 4.340 -0.009 0.000 0.272 1337 L C 0.489 177.465 176.870 0.177 0.000 1.187 1337 L CA 1.092 56.038 54.840 0.176 0.000 0.895 1337 L CB 0.294 42.415 42.059 0.103 0.000 1.147 1337 L HN 0.745 nan 8.230 nan 0.000 0.483 1338 N N 4.728 123.551 118.700 0.205 0.000 2.431 1338 N HA 0.337 5.071 4.740 -0.009 0.000 0.275 1338 N C -0.954 174.702 175.510 0.244 0.000 1.091 1338 N CA -0.660 52.506 53.050 0.194 0.000 0.922 1338 N CB 1.638 40.177 38.487 0.086 0.000 1.666 1338 N HN 0.451 nan 8.380 nan 0.000 0.484 1339 W N 2.016 123.341 121.300 0.042 0.000 2.497 1339 W HA 0.787 5.441 4.660 -0.010 0.000 0.359 1339 W C -1.314 175.209 176.519 0.007 0.000 1.131 1339 W CA -0.667 56.691 57.345 0.021 0.000 1.280 1339 W CB 0.250 29.720 29.460 0.018 0.000 1.319 1339 W HN 0.336 nan 8.180 nan 0.000 0.626 1340 T N 3.046 117.702 114.554 0.171 0.000 2.916 1340 T HA 0.321 4.665 4.350 -0.009 0.000 0.298 1340 T C -0.445 174.350 174.700 0.158 0.000 1.031 1340 T CA -0.664 61.410 62.100 -0.045 0.000 0.993 1340 T CB 1.767 70.620 68.868 -0.024 0.000 1.045 1340 T HN 0.383 nan 8.240 nan 0.000 0.454 1341 L N 4.758 126.003 121.223 0.038 0.000 2.397 1341 L HA 0.389 4.723 4.340 -0.009 0.000 0.271 1341 L C 0.307 177.238 176.870 0.102 0.000 1.148 1341 L CA -0.118 54.845 54.840 0.205 0.000 0.825 1341 L CB 0.733 42.879 42.059 0.145 0.000 1.117 1341 L HN 0.710 nan 8.230 nan 0.000 0.456 1342 L N 2.967 124.256 121.223 0.110 0.000 2.639 1342 L HA 0.166 4.500 4.340 -0.009 0.000 0.183 1342 L C -0.087 176.824 176.870 0.069 0.000 1.308 1342 L CA 0.090 54.971 54.840 0.069 0.000 0.875 1342 L CB 0.179 42.276 42.059 0.063 0.000 1.189 1342 L HN 0.746 nan 8.230 nan 0.000 0.523 1343 N N -1.818 116.931 118.700 0.081 0.000 2.494 1343 N HA 0.498 5.232 4.740 -0.009 0.000 0.270 1343 N C -1.339 174.220 175.510 0.082 0.000 1.285 1343 N CA -0.691 52.402 53.050 0.072 0.000 0.812 1343 N CB 2.081 40.603 38.487 0.058 0.000 1.557 1343 N HN -0.174 nan 8.380 nan 0.000 0.487 1344 V N 0.278 120.236 119.914 0.074 0.000 2.555 1344 V HA 0.622 4.736 4.120 -0.009 0.000 0.302 1344 V C 0.390 176.525 176.094 0.069 0.000 1.038 1344 V CA -0.914 61.434 62.300 0.079 0.000 0.887 1344 V CB 1.222 33.089 31.823 0.074 0.000 0.991 1344 V HN 0.920 nan 8.190 nan 0.000 0.434 1345 S N 3.662 119.412 115.700 0.083 0.000 2.600 1345 S HA 0.252 4.716 4.470 -0.009 0.000 0.265 1345 S C 0.666 175.302 174.600 0.061 0.000 1.325 1345 S CA -0.303 57.941 58.200 0.073 0.000 1.002 1345 S CB 0.730 63.992 63.200 0.104 0.000 0.921 1345 S HN 0.501 nan 8.310 nan 0.000 0.554 1346 L N 2.874 124.125 121.223 0.048 0.000 2.610 1346 L HA 0.106 4.441 4.340 -0.009 0.000 0.232 1346 L C 2.636 179.530 176.870 0.039 0.000 1.149 1346 L CA 1.727 56.590 54.840 0.038 0.000 0.872 1346 L CB -1.393 40.683 42.059 0.029 0.000 0.992 1346 L HN 1.050 nan 8.230 nan 0.000 0.447 1347 T N -4.577 110.008 114.554 0.052 0.000 3.023 1347 T HA 0.113 4.458 4.350 -0.009 0.000 0.266 1347 T C 1.573 176.295 174.700 0.036 0.000 1.093 1347 T CA 0.637 62.765 62.100 0.047 0.000 1.129 1347 T CB -0.166 68.742 68.868 0.068 0.000 0.899 1347 T HN 0.378 nan 8.240 nan 0.000 0.491 1348 G N 1.023 109.849 108.800 0.043 0.000 2.143 1348 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.248 1348 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.248 1348 G C 0.641 175.547 174.900 0.010 0.000 0.991 1348 G CA 0.452 45.571 45.100 0.032 0.000 0.689 1348 G HN 0.591 nan 8.290 nan 0.000 0.522 1349 I N -0.824 119.744 120.570 -0.004 0.000 3.039 1349 I HA 0.213 4.377 4.170 -0.009 0.000 0.270 1349 I C 1.131 177.124 176.117 -0.207 0.000 1.150 1349 I CA 0.326 61.551 61.300 -0.126 0.000 1.448 1349 I CB -0.060 37.821 38.000 -0.199 0.000 1.197 1349 I HN 0.169 nan 8.210 nan 0.000 0.450 1350 H N 0.831 119.923 119.070 0.036 0.000 2.616 1350 H HA 0.756 5.306 4.556 -0.009 0.000 0.353 1350 H C -0.811 174.536 175.328 0.032 0.000 1.170 1350 H CA -0.568 55.500 56.048 0.034 0.000 1.212 1350 H CB 2.370 32.150 29.762 0.030 0.000 1.653 1350 H HN 0.159 nan 8.280 nan 0.000 0.537 1351 A N 1.706 124.627 122.820 0.169 0.000 2.594 1351 A HA 0.441 4.756 4.320 -0.009 0.000 0.295 1351 A C -1.473 176.144 177.584 0.056 0.000 1.071 1351 A CA -0.862 51.235 52.037 0.100 0.000 0.685 1351 A CB 1.781 20.829 19.000 0.079 0.000 1.285 1351 A HN 0.604 nan 8.150 nan 0.000 0.405 1352 D N 0.867 121.308 120.400 0.069 0.000 2.362 1352 D HA 0.673 5.308 4.640 -0.009 0.000 0.247 1352 D C -0.358 175.960 176.300 0.031 0.000 1.050 1352 D CA 0.193 54.221 54.000 0.046 0.000 0.839 1352 D CB 1.833 42.715 40.800 0.136 0.000 1.283 1352 D HN 0.738 nan 8.370 nan 0.000 0.477 1353 I N -1.526 119.018 120.570 -0.044 0.000 2.828 1353 I HA 0.617 4.781 4.170 -0.009 0.000 0.302 1353 I C -1.152 174.953 176.117 -0.021 0.000 1.101 1353 I CA -1.169 60.166 61.300 0.058 0.000 1.031 1353 I CB 2.333 40.382 38.000 0.082 0.000 1.231 1353 I HN -0.030 nan 8.210 nan 0.000 0.427 1354 Q N 3.817 123.651 119.800 0.058 0.000 2.347 1354 Q HA 0.563 4.897 4.340 -0.009 0.000 0.262 1354 Q C -1.765 174.284 176.000 0.082 0.000 0.980 1354 Q CA -0.529 55.277 55.803 0.005 0.000 0.867 1354 Q CB 1.799 30.533 28.738 -0.007 0.000 1.242 1354 Q HN 0.677 nan 8.270 nan 0.000 0.453 1355 V N 5.638 125.600 119.914 0.079 0.000 2.439 1355 V HA 0.568 4.682 4.120 -0.009 0.000 0.282 1355 V C 0.035 176.237 176.094 0.180 0.000 1.039 1355 V CA -0.431 61.987 62.300 0.198 0.000 0.913 1355 V CB 1.398 33.364 31.823 0.238 0.000 0.983 1355 V HN 0.793 nan 8.190 nan 0.000 0.460 1356 R N 3.200 123.800 120.500 0.167 0.000 2.892 1356 R HA 0.809 5.143 4.340 -0.009 0.000 0.265 1356 R C -1.397 175.026 176.300 0.205 0.000 1.025 1356 R CA -0.578 55.489 56.100 -0.054 0.000 0.982 1356 R CB 2.422 32.666 30.300 -0.094 0.000 1.185 1356 R HN 0.831 nan 8.270 nan 0.000 0.484 1357 W N -0.765 120.482 121.300 -0.088 0.000 2.982 1357 W HA 0.414 5.068 4.660 -0.010 0.000 0.344 1357 W C -1.647 174.803 176.519 -0.115 0.000 1.215 1357 W CA -0.942 56.345 57.345 -0.097 0.000 1.182 1357 W CB 0.507 29.887 29.460 -0.134 0.000 1.437 1357 W HN 0.515 nan 8.180 nan 0.000 0.570 1358 E N 1.479 121.798 120.200 0.198 0.000 2.222 1358 E HA 0.714 5.058 4.350 -0.009 0.000 0.267 1358 E C -0.494 176.229 176.600 0.204 0.000 0.963 1358 E CA -0.946 55.517 56.400 0.104 0.000 0.837 1358 E CB 1.941 31.692 29.700 0.085 0.000 1.183 1358 E HN 0.765 nan 8.360 nan 0.000 0.403 1359 A N 3.567 126.490 122.820 0.172 0.000 2.340 1359 A HA 0.441 4.756 4.320 -0.009 0.000 0.268 1359 A C -2.329 175.374 177.584 0.198 0.000 1.100 1359 A CA -1.439 50.755 52.037 0.263 0.000 0.803 1359 A CB 0.023 19.181 19.000 0.264 0.000 1.043 1359 A HN 0.498 nan 8.150 nan 0.000 0.488 1360 P HA -0.009 nan 4.420 nan 0.000 0.261 1360 P C 0.556 177.925 177.300 0.115 0.000 1.173 1360 P CA 0.155 63.339 63.100 0.140 0.000 0.760 1360 P CB 0.364 32.141 31.700 0.129 0.000 0.783 1361 R N 2.985 123.540 120.500 0.092 0.000 2.152 1361 R HA -0.133 4.202 4.340 -0.009 0.000 0.232 1361 R C 1.083 177.428 176.300 0.075 0.000 1.117 1361 R CA 1.448 57.594 56.100 0.077 0.000 0.981 1361 R CB -0.732 29.606 30.300 0.063 0.000 0.870 1361 R HN 0.580 nan 8.270 nan 0.000 0.451 1362 N N 0.991 119.738 118.700 0.078 0.000 2.398 1362 N HA 0.019 4.753 4.740 -0.009 0.000 0.188 1362 N C -0.035 175.530 175.510 0.092 0.000 1.122 1362 N CA 0.278 53.375 53.050 0.078 0.000 0.866 1362 N CB 0.254 38.786 38.487 0.075 0.000 0.970 1362 N HN 0.055 nan 8.380 nan 0.000 0.462 1363 A N 0.524 123.404 122.820 0.099 0.000 2.269 1363 A HA 0.225 4.539 4.320 -0.009 0.000 0.302 1363 A C -0.450 177.208 177.584 0.123 0.000 1.266 1363 A CA -0.552 51.552 52.037 0.112 0.000 0.894 1363 A CB 0.220 19.280 19.000 0.100 0.000 1.147 1363 A HN 0.090 nan 8.150 nan 0.000 0.537 1364 D N 3.495 123.992 120.400 0.161 0.000 2.600 1364 D HA 0.051 4.685 4.640 -0.009 0.000 0.226 1364 D C 1.225 177.624 176.300 0.165 0.000 1.119 1364 D CA -0.067 54.030 54.000 0.162 0.000 1.051 1364 D CB -0.143 40.773 40.800 0.194 0.000 1.106 1364 D HN 0.543 nan 8.370 nan 0.000 0.491 1365 I N -0.320 120.323 120.570 0.122 0.000 3.228 1365 I HA -0.086 4.078 4.170 -0.009 0.000 0.279 1365 I C 1.422 177.595 176.117 0.092 0.000 1.221 1365 I CA 0.139 61.501 61.300 0.103 0.000 1.458 1365 I CB -0.042 38.017 38.000 0.098 0.000 1.105 1365 I HN 0.113 nan 8.210 nan 0.000 0.445 1366 Q N 2.038 121.890 119.800 0.086 0.000 2.291 1366 Q HA -0.085 4.250 4.340 -0.009 0.000 0.205 1366 Q C 1.226 177.267 176.000 0.069 0.000 0.970 1366 Q CA 1.060 56.904 55.803 0.068 0.000 0.876 1366 Q CB -0.416 28.356 28.738 0.057 0.000 0.935 1366 Q HN 0.588 nan 8.270 nan 0.000 0.455 1367 K N -0.371 120.083 120.400 0.089 0.000 2.355 1367 K HA 0.181 4.495 4.320 -0.009 0.000 0.198 1367 K C 0.579 177.257 176.600 0.130 0.000 1.039 1367 K CA 0.496 56.839 56.287 0.094 0.000 1.075 1367 K CB 1.005 33.558 32.500 0.088 0.000 0.870 1367 K HN 0.390 nan 8.250 nan 0.000 0.540 1368 G N 1.196 110.080 108.800 0.140 0.000 2.143 1368 G HA2 -0.242 3.712 3.960 -0.009 0.000 0.249 1368 G HA3 -0.242 3.712 3.960 -0.009 0.000 0.249 1368 G C 0.369 175.397 174.900 0.214 0.000 0.981 1368 G CA 0.256 45.441 45.100 0.142 0.000 0.665 1368 G HN 0.560 nan 8.290 nan 0.000 0.528 1369 W N 0.083 121.404 121.300 0.035 0.000 2.519 1369 W HA 0.440 5.092 4.660 -0.012 0.000 0.266 1369 W C 0.572 177.106 176.519 0.025 0.000 1.253 1369 W CA 0.641 58.008 57.345 0.037 0.000 1.274 1369 W CB 0.108 29.582 29.460 0.023 0.000 1.114 1369 W HN 0.219 nan 8.180 nan 0.000 0.596 1370 M N 1.104 120.742 119.600 0.063 0.000 2.326 1370 M HA 0.220 4.694 4.480 -0.009 0.000 0.292 1370 M C -1.378 174.907 176.300 -0.026 0.000 1.081 1370 M CA -0.515 54.748 55.300 -0.062 0.000 0.919 1370 M CB 2.606 35.207 32.600 0.002 0.000 1.634 1370 M HN -0.486 nan 8.290 nan 0.000 0.451 1371 V N 4.849 124.720 119.914 -0.073 0.000 2.326 1371 V HA 0.359 4.473 4.120 -0.009 0.000 0.281 1371 V C -0.564 175.471 176.094 -0.099 0.000 1.015 1371 V CA -0.720 61.547 62.300 -0.054 0.000 0.823 1371 V CB 1.347 33.137 31.823 -0.055 0.000 1.009 1371 V HN 0.579 nan 8.190 nan 0.000 0.436 1372 L N 4.455 125.614 121.223 -0.107 0.000 2.350 1372 L HA 0.535 4.869 4.340 -0.009 0.000 0.275 1372 L C 0.231 176.836 176.870 -0.441 0.000 1.099 1372 L CA 0.239 54.920 54.840 -0.266 0.000 0.808 1372 L CB 1.293 43.201 42.059 -0.251 0.000 1.149 1372 L HN 0.814 nan 8.230 nan 0.000 0.442 1373 E N 2.559 122.450 120.200 -0.515 0.000 2.222 1373 E HA 0.474 4.818 4.350 -0.009 0.000 0.267 1373 E C -1.813 174.545 176.600 -0.404 0.000 0.884 1373 E CA -0.556 55.624 56.400 -0.368 0.000 0.764 1373 E CB 1.296 30.905 29.700 -0.152 0.000 1.169 1373 E HN 0.427 nan 8.360 nan 0.000 0.413 1374 Y N 1.121 121.563 120.300 0.237 0.000 2.485 1374 Y HA 0.363 4.908 4.550 -0.009 0.000 0.345 1374 Y C -0.162 175.824 175.900 0.142 0.000 0.998 1374 Y CA -1.044 57.180 58.100 0.206 0.000 1.059 1374 Y CB 1.838 40.430 38.460 0.219 0.000 1.234 1374 Y HN 0.536 nan 8.280 nan 0.000 0.461 1375 E N 3.462 123.733 120.200 0.119 0.000 2.187 1375 E HA 0.563 4.907 4.350 -0.009 0.000 0.268 1375 E C -1.958 174.582 176.600 -0.101 0.000 0.896 1375 E CA -0.867 55.522 56.400 -0.019 0.000 0.766 1375 E CB 1.667 31.202 29.700 -0.275 0.000 1.142 1375 E HN 0.765 nan 8.360 nan 0.000 0.408 1376 L N 3.961 125.152 121.223 -0.054 0.000 2.322 1376 L HA 0.483 4.817 4.340 -0.009 0.000 0.281 1376 L C -1.239 175.642 176.870 0.019 0.000 1.014 1376 L CA -0.341 54.434 54.840 -0.107 0.000 0.815 1376 L CB 1.328 43.319 42.059 -0.113 0.000 1.247 1376 L HN 0.664 nan 8.230 nan 0.000 0.421 1377 Q N 4.427 124.215 119.800 -0.020 0.000 2.387 1377 Q HA 0.504 4.838 4.340 -0.009 0.000 0.273 1377 Q C -1.799 174.395 176.000 0.322 0.000 1.089 1377 Q CA -0.768 55.095 55.803 0.101 0.000 0.824 1377 Q CB 2.688 31.348 28.738 -0.129 0.000 1.367 1377 Q HN 0.663 nan 8.270 nan 0.000 0.443 1378 Y N -1.430 119.051 120.300 0.301 0.000 2.597 1378 Y HA 0.770 5.314 4.550 -0.010 0.000 0.340 1378 Y C -1.439 174.561 175.900 0.166 0.000 1.097 1378 Y CA -1.152 57.104 58.100 0.260 0.000 1.037 1378 Y CB 1.843 40.356 38.460 0.089 0.000 1.305 1378 Y HN 0.680 nan 8.280 nan 0.000 0.463 1379 K N 1.318 121.682 120.400 -0.061 0.000 2.622 1379 K HA 0.192 4.506 4.320 -0.009 0.000 0.273 1379 K C -1.620 174.828 176.600 -0.254 0.000 0.957 1379 K CA -0.715 55.385 56.287 -0.312 0.000 0.861 1379 K CB 2.245 34.287 32.500 -0.763 0.000 1.405 1379 K HN 0.896 nan 8.250 nan 0.000 0.406 1380 E N 2.371 122.349 120.200 -0.371 0.000 2.502 1380 E HA -0.045 4.300 4.350 -0.009 0.000 0.261 1380 E C 0.877 177.206 176.600 -0.450 0.000 0.974 1380 E CA 0.329 56.312 56.400 -0.695 0.000 0.936 1380 E CB 1.272 30.626 29.700 -0.576 0.000 0.926 1380 E HN 0.513 nan 8.360 nan 0.000 0.459 1381 V N 4.693 124.391 119.914 -0.359 0.000 2.439 1381 V HA -0.329 3.785 4.120 -0.009 0.000 0.253 1381 V C 1.103 177.077 176.094 -0.201 0.000 1.074 1381 V CA 2.602 64.782 62.300 -0.199 0.000 1.076 1381 V CB -0.396 31.379 31.823 -0.080 0.000 0.664 1381 V HN 0.588 nan 8.190 nan 0.000 0.461 1382 N N -0.885 117.685 118.700 -0.216 0.000 2.268 1382 N HA 0.076 4.811 4.740 -0.009 0.000 0.204 1382 N C 0.123 175.518 175.510 -0.192 0.000 1.124 1382 N CA -0.071 52.875 53.050 -0.174 0.000 0.838 1382 N CB 0.242 38.644 38.487 -0.142 0.000 0.994 1382 N HN 0.421 nan 8.380 nan 0.000 0.489 1383 E N -0.252 119.791 120.200 -0.262 0.000 2.314 1383 E HA 0.209 4.553 4.350 -0.009 0.000 0.262 1383 E C 0.931 177.364 176.600 -0.279 0.000 1.093 1383 E CA 0.038 56.281 56.400 -0.263 0.000 0.908 1383 E CB 0.924 30.431 29.700 -0.322 0.000 1.091 1383 E HN 0.179 nan 8.360 nan 0.000 0.425 1384 T N -1.392 113.033 114.554 -0.214 0.000 3.018 1384 T HA 0.052 4.396 4.350 -0.009 0.000 0.246 1384 T C 0.250 174.854 174.700 -0.160 0.000 1.026 1384 T CA -0.053 61.950 62.100 -0.163 0.000 1.081 1384 T CB 0.102 68.920 68.868 -0.084 0.000 0.970 1384 T HN 0.137 nan 8.240 nan 0.000 0.475 1385 K N 0.760 121.065 120.400 -0.158 0.000 2.174 1385 K HA 0.521 4.836 4.320 -0.009 0.000 0.275 1385 K C -1.376 175.121 176.600 -0.172 0.000 1.015 1385 K CA -0.870 55.367 56.287 -0.083 0.000 0.933 1385 K CB 0.501 32.969 32.500 -0.053 0.000 1.025 1385 K HN 0.296 nan 8.250 nan 0.000 0.463 1386 W N 1.412 122.635 121.300 -0.127 0.000 2.512 1386 W HA 0.396 5.051 4.660 -0.009 0.000 0.335 1386 W C -0.087 176.318 176.519 -0.190 0.000 1.088 1386 W CA -0.663 56.574 57.345 -0.180 0.000 1.236 1386 W CB 1.510 30.861 29.460 -0.181 0.000 1.307 1386 W HN 0.308 nan 8.180 nan 0.000 0.567 1387 K N 3.363 123.735 120.400 -0.047 0.000 2.263 1387 K HA 0.419 4.733 4.320 -0.009 0.000 0.272 1387 K C -0.694 175.894 176.600 -0.019 0.000 1.033 1387 K CA -0.589 55.610 56.287 -0.147 0.000 0.884 1387 K CB 0.916 33.122 32.500 -0.491 0.000 1.107 1387 K HN 0.273 nan 8.250 nan 0.000 0.460 1388 M N 3.588 123.220 119.600 0.054 0.000 2.157 1388 M HA 0.329 4.803 4.480 -0.009 0.000 0.354 1388 M C -0.000 176.371 176.300 0.118 0.000 1.170 1388 M CA -0.186 55.165 55.300 0.084 0.000 1.060 1388 M CB 1.169 33.804 32.600 0.059 0.000 1.615 1388 M HN 0.301 nan 8.290 nan 0.000 0.460 1389 M N 1.226 120.911 119.600 0.142 0.000 2.247 1389 M HA 0.217 4.691 4.480 -0.009 0.000 0.326 1389 M C -0.217 176.160 176.300 0.127 0.000 1.134 1389 M CA -0.206 55.185 55.300 0.151 0.000 1.136 1389 M CB 0.617 33.314 32.600 0.161 0.000 1.454 1389 M HN 0.578 nan 8.290 nan 0.000 0.467 1390 D N 2.208 122.684 120.400 0.127 0.000 2.345 1390 D HA 0.277 4.912 4.640 -0.009 0.000 0.247 1390 D C -2.140 174.247 176.300 0.144 0.000 1.108 1390 D CA -0.933 53.139 54.000 0.121 0.000 0.894 1390 D CB 0.522 41.385 40.800 0.105 0.000 1.203 1390 D HN 0.183 nan 8.370 nan 0.000 0.430 1391 P HA 0.031 nan 4.420 nan 0.000 0.263 1391 P C -0.464 176.941 177.300 0.174 0.000 1.195 1391 P CA 0.044 63.257 63.100 0.188 0.000 0.762 1391 P CB 0.349 32.155 31.700 0.176 0.000 0.799 1392 I N 0.326 121.040 120.570 0.240 0.000 3.023 1392 I HA 0.413 4.577 4.170 -0.009 0.000 0.312 1392 I C 0.566 176.846 176.117 0.271 0.000 1.056 1392 I CA -0.606 60.833 61.300 0.232 0.000 1.033 1392 I CB 0.883 39.038 38.000 0.259 0.000 1.233 1392 I HN 0.030 nan 8.210 nan 0.000 0.462 1393 L N 0.543 121.892 121.223 0.210 0.000 2.638 1393 L HA 0.250 4.584 4.340 -0.009 0.000 0.232 1393 L C 0.799 177.831 176.870 0.270 0.000 1.099 1393 L CA 0.484 55.439 54.840 0.191 0.000 0.883 1393 L CB -0.143 41.971 42.059 0.093 0.000 1.136 1393 L HN 0.898 nan 8.230 nan 0.000 0.492 1394 T N -2.974 111.706 114.554 0.211 0.000 2.849 1394 T HA 0.217 4.562 4.350 -0.009 0.000 0.284 1394 T C 1.010 175.663 174.700 -0.079 0.000 1.004 1394 T CA 0.025 62.162 62.100 0.062 0.000 1.021 1394 T CB 0.928 69.781 68.868 -0.024 0.000 1.013 1394 T HN 0.197 nan 8.240 nan 0.000 0.527 1395 T N -2.320 111.966 114.554 -0.447 0.000 3.264 1395 T HA 0.458 4.802 4.350 -0.009 0.000 0.257 1395 T C 0.156 173.859 174.700 -1.663 0.000 0.976 1395 T CA -0.588 60.761 62.100 -1.252 0.000 0.908 1395 T CB -0.331 68.032 68.868 -0.841 0.000 1.082 1395 T HN 0.582 nan 8.240 nan 0.000 0.567 1396 S N -0.162 114.860 115.700 -1.129 0.000 2.537 1396 S HA 0.704 5.168 4.470 -0.009 0.000 0.271 1396 S C -1.845 172.559 174.600 -0.327 0.000 1.148 1396 S CA -0.495 57.261 58.200 -0.739 0.000 0.868 1396 S CB 1.998 64.955 63.200 -0.404 0.000 1.115 1396 S HN 0.610 nan 8.310 nan 0.000 0.461 1397 V N 4.318 124.149 119.914 -0.138 0.000 3.108 1397 V HA 0.702 4.816 4.120 -0.009 0.000 0.287 1397 V C -2.896 173.149 176.094 -0.083 0.000 1.436 1397 V CA -1.772 60.505 62.300 -0.037 0.000 1.001 1397 V CB 2.701 34.586 31.823 0.104 0.000 1.141 1397 V HN 0.755 nan 8.190 nan 0.000 0.443 1398 P HA 0.516 nan 4.420 nan 0.000 0.281 1398 P C -1.435 175.559 177.300 -0.510 0.000 1.249 1398 P CA -0.330 62.551 63.100 -0.365 0.000 0.810 1398 P CB 1.451 32.845 31.700 -0.510 0.000 1.008 1399 V N 2.716 122.309 119.914 -0.535 0.000 2.443 1399 V HA 0.341 4.455 4.120 -0.009 0.000 0.293 1399 V C -0.617 175.185 176.094 -0.487 0.000 1.021 1399 V CA -0.522 61.443 62.300 -0.559 0.000 0.848 1399 V CB 0.496 31.962 31.823 -0.595 0.000 0.998 1399 V HN 0.393 nan 8.190 nan 0.000 0.424 1400 Y N 1.128 121.311 120.300 -0.195 0.000 2.432 1400 Y HA 0.466 5.011 4.550 -0.009 0.000 0.322 1400 Y C 1.395 177.225 175.900 -0.117 0.000 1.246 1400 Y CA -0.807 57.216 58.100 -0.129 0.000 1.268 1400 Y CB 1.210 39.624 38.460 -0.077 0.000 1.276 1400 Y HN 0.725 nan 8.280 nan 0.000 0.499 1401 S N 0.034 115.814 115.700 0.133 0.000 3.559 1401 S HA -0.190 4.274 4.470 -0.009 0.000 0.369 1401 S C -0.404 174.298 174.600 0.170 0.000 0.987 1401 S CA 0.080 58.345 58.200 0.109 0.000 1.187 1401 S CB -2.194 61.010 63.200 0.007 0.000 0.914 1401 S HN 0.467 nan 8.310 nan 0.000 0.480 1402 L N 0.653 121.877 121.223 0.002 0.000 2.395 1402 L HA 0.298 4.633 4.340 -0.009 0.000 0.269 1402 L C 0.871 177.772 176.870 0.052 0.000 1.133 1402 L CA -0.438 54.292 54.840 -0.183 0.000 0.812 1402 L CB 0.374 42.089 42.059 -0.575 0.000 1.125 1402 L HN 0.051 nan 8.230 nan 0.000 0.452 1403 K N 2.215 122.724 120.400 0.182 0.000 2.284 1403 K HA 0.062 4.376 4.320 -0.009 0.000 0.287 1403 K C 0.797 177.482 176.600 0.141 0.000 1.081 1403 K CA -0.104 56.247 56.287 0.108 0.000 0.910 1403 K CB 1.623 34.191 32.500 0.113 0.000 1.088 1403 K HN 0.434 nan 8.250 nan 0.000 0.478 1404 V N 2.485 122.431 119.914 0.054 0.000 2.688 1404 V HA -0.269 3.845 4.120 -0.009 0.000 0.256 1404 V C 1.470 177.598 176.094 0.057 0.000 1.084 1404 V CA 2.697 65.034 62.300 0.062 0.000 1.103 1404 V CB -0.390 31.460 31.823 0.045 0.000 0.688 1404 V HN 0.837 nan 8.190 nan 0.000 0.480 1405 D N -1.387 119.034 120.400 0.034 0.000 2.349 1405 D HA 0.003 4.637 4.640 -0.009 0.000 0.215 1405 D C 0.972 177.274 176.300 0.004 0.000 1.016 1405 D CA 0.352 54.360 54.000 0.013 0.000 0.870 1405 D CB 0.043 40.837 40.800 -0.009 0.000 0.917 1405 D HN 0.360 nan 8.370 nan 0.000 0.524 1406 K N 0.216 120.632 120.400 0.027 0.000 2.168 1406 K HA 0.338 4.653 4.320 -0.009 0.000 0.239 1406 K C -0.400 176.172 176.600 -0.047 0.000 0.999 1406 K CA -0.653 55.593 56.287 -0.069 0.000 0.900 1406 K CB 1.719 34.107 32.500 -0.188 0.000 1.111 1406 K HN 0.147 nan 8.250 nan 0.000 0.452 1407 E N 0.978 121.071 120.200 -0.179 0.000 2.195 1407 E HA 0.303 4.648 4.350 -0.009 0.000 0.271 1407 E C -1.328 175.136 176.600 -0.227 0.000 0.923 1407 E CA -0.475 55.878 56.400 -0.079 0.000 0.790 1407 E CB 0.963 30.635 29.700 -0.047 0.000 1.155 1407 E HN 0.355 nan 8.360 nan 0.000 0.402 1408 Y N 0.751 121.025 120.300 -0.042 0.000 2.630 1408 Y HA 0.321 4.865 4.550 -0.009 0.000 0.337 1408 Y C -0.222 175.654 175.900 -0.040 0.000 1.051 1408 Y CA -0.747 57.322 58.100 -0.052 0.000 1.121 1408 Y CB 1.944 40.370 38.460 -0.057 0.000 1.299 1408 Y HN 0.486 nan 8.280 nan 0.000 0.498 1409 E N -0.154 120.072 120.200 0.044 0.000 2.340 1409 E HA 0.758 5.102 4.350 -0.009 0.000 0.273 1409 E C -2.059 174.573 176.600 0.053 0.000 0.891 1409 E CA -1.028 55.285 56.400 -0.144 0.000 0.757 1409 E CB 2.613 32.059 29.700 -0.423 0.000 1.231 1409 E HN 0.271 nan 8.360 nan 0.000 0.439 1410 V N 1.696 121.628 119.914 0.030 0.000 2.735 1410 V HA 0.588 4.702 4.120 -0.009 0.000 0.310 1410 V C -0.752 175.325 176.094 -0.028 0.000 1.061 1410 V CA -0.792 61.576 62.300 0.113 0.000 0.913 1410 V CB 1.820 33.664 31.823 0.035 0.000 1.005 1410 V HN 0.754 nan 8.190 nan 0.000 0.428 1411 R N 2.964 123.362 120.500 -0.169 0.000 2.837 1411 R HA 0.942 5.276 4.340 -0.009 0.000 0.271 1411 R C -1.747 174.369 176.300 -0.306 0.000 0.993 1411 R CA -0.930 54.952 56.100 -0.363 0.000 0.931 1411 R CB 2.110 31.921 30.300 -0.815 0.000 1.206 1411 R HN 0.335 nan 8.270 nan 0.000 0.474 1412 V N 0.948 120.730 119.914 -0.219 0.000 2.686 1412 V HA 0.514 4.628 4.120 -0.009 0.000 0.306 1412 V C -0.304 175.733 176.094 -0.095 0.000 1.065 1412 V CA -0.873 61.261 62.300 -0.276 0.000 0.894 1412 V CB 1.839 33.210 31.823 -0.754 0.000 1.004 1412 V HN 0.609 nan 8.190 nan 0.000 0.424 1413 R N 1.337 121.765 120.500 -0.121 0.000 2.573 1413 R HA 0.777 5.112 4.340 -0.009 0.000 0.272 1413 R C -0.417 175.868 176.300 -0.026 0.000 1.009 1413 R CA -0.297 55.649 56.100 -0.256 0.000 1.059 1413 R CB 1.790 31.666 30.300 -0.707 0.000 1.112 1413 R HN 0.728 nan 8.270 nan 0.000 0.517 1414 S N 0.650 116.388 115.700 0.062 0.000 2.521 1414 S HA 0.464 4.929 4.470 -0.009 0.000 0.295 1414 S C -1.600 173.095 174.600 0.159 0.000 1.098 1414 S CA -0.778 57.514 58.200 0.153 0.000 0.999 1414 S CB 1.045 64.326 63.200 0.134 0.000 1.034 1414 S HN 0.563 nan 8.310 nan 0.000 0.483 1415 K N 2.628 123.026 120.400 -0.003 0.000 2.532 1415 K HA 0.440 4.754 4.320 -0.009 0.000 0.265 1415 K C -1.227 175.237 176.600 -0.226 0.000 0.948 1415 K CA -0.771 55.402 56.287 -0.191 0.000 0.842 1415 K CB 1.546 33.682 32.500 -0.606 0.000 1.392 1415 K HN 0.564 nan 8.250 nan 0.000 0.436 1416 Q N 2.746 122.421 119.800 -0.209 0.000 2.304 1416 Q HA 0.161 4.496 4.340 -0.009 0.000 0.260 1416 Q C -0.455 175.426 176.000 -0.198 0.000 0.965 1416 Q CA -0.478 55.211 55.803 -0.190 0.000 0.898 1416 Q CB 0.968 29.598 28.738 -0.180 0.000 1.196 1416 Q HN 0.392 nan 8.270 nan 0.000 0.402 1417 R N 3.980 124.376 120.500 -0.173 0.000 2.488 1417 R HA -0.089 4.245 4.340 -0.009 0.000 0.317 1417 R C -0.444 175.779 176.300 -0.128 0.000 0.941 1417 R CA 0.870 56.884 56.100 -0.144 0.000 1.076 1417 R CB -0.842 29.394 30.300 -0.107 0.000 0.917 1417 R HN 1.001 nan 8.270 nan 0.000 0.407 1418 N N 0.200 118.823 118.700 -0.129 0.000 2.850 1418 N HA -0.207 4.527 4.740 -0.009 0.000 0.249 1418 N C -0.858 174.588 175.510 -0.106 0.000 1.060 1418 N CA 1.531 54.519 53.050 -0.103 0.000 0.825 1418 N CB -0.975 37.470 38.487 -0.070 0.000 1.132 1418 N HN 0.672 nan 8.380 nan 0.000 0.564 1419 S N -2.353 113.262 115.700 -0.141 0.000 2.565 1419 S HA 0.643 5.108 4.470 -0.009 0.000 0.274 1419 S C 0.360 174.860 174.600 -0.168 0.000 1.144 1419 S CA 1.033 59.151 58.200 -0.135 0.000 0.849 1419 S CB 1.654 64.782 63.200 -0.120 0.000 1.103 1419 S HN 1.384 nan 8.310 nan 0.000 0.455 1420 G N 3.141 111.849 108.800 -0.153 0.000 2.525 1420 G HA2 -0.124 3.830 3.960 -0.009 0.000 0.248 1420 G HA3 -0.124 3.830 3.960 -0.009 0.000 0.248 1420 G C -0.774 174.020 174.900 -0.176 0.000 1.238 1420 G CA 0.092 45.095 45.100 -0.162 0.000 0.926 1420 G HN 1.125 nan 8.290 nan 0.000 0.574 1421 N N -1.434 117.161 118.700 -0.175 0.000 2.697 1421 N HA 0.498 5.232 4.740 -0.009 0.000 0.272 1421 N C -0.884 174.528 175.510 -0.163 0.000 1.381 1421 N CA -0.611 52.335 53.050 -0.174 0.000 0.797 1421 N CB 1.311 39.733 38.487 -0.108 0.000 1.523 1421 N HN 0.479 nan 8.380 nan 0.000 0.518 1422 Y N 0.062 120.268 120.300 -0.156 0.000 2.357 1422 Y HA 0.251 4.796 4.550 -0.009 0.000 0.340 1422 Y C 1.602 177.378 175.900 -0.207 0.000 1.260 1422 Y CA 0.006 57.991 58.100 -0.192 0.000 1.425 1422 Y CB 0.556 38.870 38.460 -0.244 0.000 1.326 1422 Y HN 0.531 nan 8.280 nan 0.000 0.580 1423 G N 0.598 109.393 108.800 -0.008 0.000 2.641 1423 G HA2 0.226 4.180 3.960 -0.009 0.000 0.239 1423 G HA3 0.226 4.180 3.960 -0.009 0.000 0.239 1423 G C -0.746 174.035 174.900 -0.198 0.000 1.402 1423 G CA -0.627 44.421 45.100 -0.086 0.000 1.046 1423 G HN 0.465 nan 8.290 nan 0.000 0.565 1424 E N -0.582 119.525 120.200 -0.154 0.000 2.349 1424 E HA 0.266 4.611 4.350 -0.009 0.000 0.265 1424 E C -0.651 175.850 176.600 -0.165 0.000 1.064 1424 E CA -0.302 55.991 56.400 -0.178 0.000 0.886 1424 E CB 1.172 30.831 29.700 -0.069 0.000 1.036 1424 E HN 0.142 nan 8.360 nan 0.000 0.413 1425 F N 1.053 120.912 119.950 -0.151 0.000 2.506 1425 F HA -0.060 4.462 4.527 -0.009 0.000 0.351 1425 F C 1.740 177.449 175.800 -0.151 0.000 1.136 1425 F CA 0.030 57.908 58.000 -0.203 0.000 1.298 1425 F CB 0.283 39.115 39.000 -0.279 0.000 1.145 1425 F HN 0.255 nan 8.300 nan 0.000 0.593 1426 S N 1.603 117.344 115.700 0.068 0.000 2.634 1426 S HA 0.096 4.560 4.470 -0.009 0.000 0.254 1426 S C 0.091 174.684 174.600 -0.010 0.000 1.299 1426 S CA -0.946 57.255 58.200 0.001 0.000 0.974 1426 S CB 0.353 63.519 63.200 -0.057 0.000 1.001 1426 S HN 0.664 nan 8.310 nan 0.000 0.584 1427 E N 0.233 120.430 120.200 -0.006 0.000 2.392 1427 E HA 0.211 4.555 4.350 -0.009 0.000 0.264 1427 E C 0.104 176.678 176.600 -0.043 0.000 1.024 1427 E CA -0.234 56.164 56.400 -0.003 0.000 0.903 1427 E CB 1.093 30.809 29.700 0.027 0.000 0.963 1427 E HN 0.594 nan 8.360 nan 0.000 0.432 1428 V N 3.043 122.915 119.914 -0.070 0.000 2.775 1428 V HA 0.266 4.380 4.120 -0.009 0.000 0.299 1428 V C -0.100 175.912 176.094 -0.136 0.000 1.062 1428 V CA -0.477 61.734 62.300 -0.149 0.000 1.063 1428 V CB 0.905 32.594 31.823 -0.224 0.000 0.994 1428 V HN 0.511 nan 8.190 nan 0.000 0.483 1429 L N 5.170 126.310 121.223 -0.139 0.000 2.287 1429 L HA 0.525 4.859 4.340 -0.009 0.000 0.287 1429 L C -1.134 175.672 176.870 -0.106 0.000 1.022 1429 L CA -0.618 54.208 54.840 -0.023 0.000 0.814 1429 L CB 1.328 43.418 42.059 0.051 0.000 1.217 1429 L HN 0.805 nan 8.230 nan 0.000 0.420 1430 Y N 3.328 123.679 120.300 0.086 0.000 2.323 1430 Y HA 0.411 4.955 4.550 -0.009 0.000 0.331 1430 Y C 0.147 176.057 175.900 0.018 0.000 1.092 1430 Y CA -0.337 57.791 58.100 0.046 0.000 1.150 1430 Y CB 1.869 40.359 38.460 0.049 0.000 1.200 1430 Y HN 0.178 nan 8.280 nan 0.000 0.472 1431 V N 2.751 122.698 119.914 0.057 0.000 2.487 1431 V HA 0.540 4.655 4.120 -0.009 0.000 0.298 1431 V C -0.614 175.422 176.094 -0.096 0.000 1.028 1431 V CA -0.838 61.289 62.300 -0.289 0.000 0.860 1431 V CB 1.989 33.363 31.823 -0.748 0.000 0.991 1431 V HN 0.850 nan 8.190 nan 0.000 0.427 1432 T N 3.331 117.879 114.554 -0.010 0.000 2.879 1432 T HA 0.708 5.052 4.350 -0.009 0.000 0.290 1432 T C -0.891 173.892 174.700 0.137 0.000 0.993 1432 T CA -0.754 61.394 62.100 0.080 0.000 0.975 1432 T CB 1.499 70.445 68.868 0.131 0.000 0.981 1432 T HN 0.169 nan 8.240 nan 0.000 0.439 1433 L N 3.011 124.289 121.223 0.091 0.000 2.399 1433 L HA 0.581 4.916 4.340 -0.009 0.000 0.265 1433 L C -1.520 175.453 176.870 0.172 0.000 1.089 1433 L CA -2.116 52.821 54.840 0.161 0.000 0.802 1433 L CB -0.466 41.642 42.059 0.081 0.000 1.180 1433 L HN 0.563 nan 8.230 nan 0.000 0.454 1434 P HA 0.000 nan 4.420 nan 0.000 0.216 1434 P CA 0.000 63.176 63.100 0.126 0.000 0.800 1434 P CB 0.000 31.769 31.700 0.114 0.000 0.726