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 1e0k_1_A DATA FIRST_RESID 262 DATA SEQUENCE PDGVVSALSL RERIREHLSS EESVGLLFSG CTGINDKTLG ARGGEVIMVT DATA SEQUENCE SGSGMGKSTF VRQQALQWGT AMGKKVGLAM LEESVEETAE DLIGLHNRVR DATA SEQUENCE LRQSDSLKRE IIENGKFDQW FDELFGNDTF HLYDSFAEAE TDRLLAKLAY DATA SEQUENCE MRSGLGCDVI ILDHISIVVS ASGESDERKM IDNLMTKLKG FAKSTGVVLV DATA SEQUENCE VICHLKNPDK GKAHEEGRPV SITDLRGSGA LRQLSDTIIA LERNQQGDMP DATA SEQUENCE NLVLVRILKC RFTGDTGIAG YMEYNKETGW LEPSSYSG 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 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P C 0.000 177.299 177.300 -0.002 0.000 1.155 262 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 262 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 263 D N 1.061 121.460 120.400 -0.002 0.000 2.217 263 D HA 0.643 5.283 4.640 -0.000 0.000 0.243 263 D C 0.768 177.067 176.300 -0.003 0.000 1.054 263 D CA -0.021 53.977 54.000 -0.003 0.000 0.838 263 D CB 1.827 42.626 40.800 -0.003 0.000 1.162 263 D HN 0.487 nan 8.370 nan 0.000 0.472 264 G N 0.761 109.559 108.800 -0.004 0.000 5.371 264 G HA2 0.090 4.050 3.960 -0.000 0.000 0.208 264 G HA3 0.090 4.050 3.960 -0.000 0.000 0.208 264 G C -0.510 174.385 174.900 -0.007 0.000 0.815 264 G CA -0.222 44.875 45.100 -0.005 0.000 0.735 264 G HN 0.355 nan 8.290 nan 0.000 0.284 265 V N 2.560 122.470 119.914 -0.007 0.000 2.247 265 V HA 0.273 4.393 4.120 -0.000 0.000 0.262 265 V C 0.576 176.665 176.094 -0.009 0.000 1.096 265 V CA -0.461 61.834 62.300 -0.008 0.000 0.895 265 V CB 0.769 32.588 31.823 -0.007 0.000 1.141 265 V HN 0.188 nan 8.190 nan 0.000 0.478 266 V N 3.284 123.191 119.914 -0.011 0.000 2.775 266 V HA 0.333 4.453 4.120 -0.000 0.000 0.299 266 V C 0.775 176.861 176.094 -0.013 0.000 1.062 266 V CA -0.075 62.218 62.300 -0.012 0.000 1.063 266 V CB 1.673 33.487 31.823 -0.015 0.000 0.994 266 V HN 0.762 nan 8.190 nan 0.000 0.483 267 S N 2.607 118.300 115.700 -0.011 0.000 2.585 267 S HA 0.528 4.998 4.470 -0.000 0.000 0.277 267 S C 1.146 175.738 174.600 -0.013 0.000 1.241 267 S CA -0.090 58.103 58.200 -0.011 0.000 1.041 267 S CB 1.552 64.746 63.200 -0.009 0.000 0.987 267 S HN 1.088 nan 8.310 nan 0.000 0.512 268 A N 4.103 126.915 122.820 -0.014 0.000 2.216 268 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 268 A C 1.756 179.332 177.584 -0.013 0.000 1.160 268 A CA 0.768 52.796 52.037 -0.016 0.000 0.725 268 A CB -0.596 18.395 19.000 -0.015 0.000 0.784 268 A HN 0.860 nan 8.150 nan 0.000 0.472 269 L N -0.428 120.788 121.223 -0.010 0.000 2.202 269 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 269 L C 2.628 179.493 176.870 -0.008 0.000 1.083 269 L CA 1.198 56.032 54.840 -0.008 0.000 0.790 269 L CB -0.153 41.902 42.059 -0.006 0.000 0.942 269 L HN 0.519 nan 8.230 nan 0.000 0.452 270 S N -0.559 115.136 115.700 -0.009 0.000 2.603 270 S HA 0.002 4.472 4.470 -0.000 0.000 0.229 270 S C 1.515 176.109 174.600 -0.010 0.000 0.972 270 S CA 0.331 58.527 58.200 -0.008 0.000 0.935 270 S CB -0.372 62.824 63.200 -0.007 0.000 0.769 270 S HN 0.371 nan 8.310 nan 0.000 0.536 271 L N 0.624 121.839 121.223 -0.013 0.000 2.591 271 L HA 0.255 4.595 4.340 -0.000 0.000 0.228 271 L C 2.639 179.501 176.870 -0.013 0.000 1.133 271 L CA -0.037 54.792 54.840 -0.018 0.000 0.880 271 L CB -0.303 41.740 42.059 -0.026 0.000 1.033 271 L HN 0.350 nan 8.230 nan 0.000 0.450 272 R N 0.876 121.371 120.500 -0.008 0.000 2.115 272 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 272 R C 1.862 178.162 176.300 0.001 0.000 1.133 272 R CA 1.937 58.035 56.100 -0.004 0.000 0.935 272 R CB 0.017 30.315 30.300 -0.003 0.000 0.853 272 R HN 0.221 nan 8.270 nan 0.000 0.433 273 E N 0.170 120.370 120.200 0.001 0.000 2.268 273 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 273 E C 2.032 178.638 176.600 0.010 0.000 0.995 273 E CA 0.877 57.280 56.400 0.005 0.000 0.836 273 E CB -0.069 29.633 29.700 0.003 0.000 0.763 273 E HN 0.440 nan 8.360 nan 0.000 0.491 274 R N -0.029 120.474 120.500 0.005 0.000 2.127 274 R HA 0.136 4.476 4.340 -0.000 0.000 0.217 274 R C 2.411 178.726 176.300 0.025 0.000 1.074 274 R CA 0.460 56.565 56.100 0.009 0.000 0.991 274 R CB -0.115 30.178 30.300 -0.011 0.000 0.895 274 R HN 0.208 nan 8.270 nan 0.000 0.450 275 I N 0.561 121.139 120.570 0.013 0.000 2.439 275 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 275 I C 2.776 178.933 176.117 0.068 0.000 1.139 275 I CA 0.858 62.178 61.300 0.034 0.000 1.438 275 I CB -0.210 37.793 38.000 0.006 0.000 1.085 275 I HN 0.098 nan 8.210 nan 0.000 0.427 276 R N 1.035 121.557 120.500 0.038 0.000 2.073 276 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 276 R C 2.302 178.620 176.300 0.030 0.000 1.134 276 R CA 1.421 57.537 56.100 0.027 0.000 0.952 276 R CB -0.087 30.221 30.300 0.013 0.000 0.850 276 R HN 0.209 nan 8.270 nan 0.000 0.433 277 E N 0.047 120.271 120.200 0.039 0.000 2.023 277 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 277 E C 1.849 178.474 176.600 0.041 0.000 1.003 277 E CA 1.847 58.267 56.400 0.033 0.000 0.809 277 E CB -0.503 29.220 29.700 0.038 0.000 0.755 277 E HN 0.489 nan 8.360 nan 0.000 0.449 278 H N 0.515 119.570 119.070 -0.026 0.000 2.321 278 H HA -0.092 4.464 4.556 -0.000 0.000 0.295 278 H C 2.229 177.530 175.328 -0.046 0.000 1.102 278 H CA 1.908 57.935 56.048 -0.035 0.000 1.266 278 H CB -0.371 29.370 29.762 -0.034 0.000 1.363 278 H HN 0.078 nan 8.280 nan 0.000 0.492 279 L N 0.357 121.578 121.223 -0.003 0.000 2.353 279 L HA -0.059 4.281 4.340 -0.000 0.000 0.220 279 L C 0.467 177.278 176.870 -0.099 0.000 1.133 279 L CA 0.812 55.613 54.840 -0.066 0.000 0.798 279 L CB -0.203 41.857 42.059 0.002 0.000 0.922 279 L HN 0.325 nan 8.230 nan 0.000 0.445 280 S N -1.313 114.338 115.700 -0.081 0.000 2.434 280 S HA 0.393 4.863 4.470 -0.000 0.000 0.318 280 S C 0.358 174.903 174.600 -0.091 0.000 1.062 280 S CA -0.537 57.621 58.200 -0.070 0.000 1.116 280 S CB 1.395 64.572 63.200 -0.039 0.000 0.977 280 S HN 0.180 nan 8.310 nan 0.000 0.480 281 S N 0.549 116.187 115.700 -0.103 0.000 4.035 281 S HA -0.131 4.339 4.470 -0.000 0.000 0.339 281 S C -0.209 174.299 174.600 -0.153 0.000 1.040 281 S CA 0.676 58.817 58.200 -0.099 0.000 0.972 281 S CB -1.324 61.836 63.200 -0.067 0.000 0.855 281 S HN 0.994 nan 8.310 nan 0.000 0.496 282 E N 1.756 121.815 120.200 -0.235 0.000 2.261 282 E HA 0.438 4.788 4.350 -0.000 0.000 0.239 282 E C 0.207 176.602 176.600 -0.342 0.000 0.991 282 E CA -0.327 55.864 56.400 -0.348 0.000 0.847 282 E CB 0.229 29.571 29.700 -0.596 0.000 1.223 282 E HN 0.597 nan 8.360 nan 0.000 0.446 283 E N 1.030 121.116 120.200 -0.190 0.000 3.188 283 E HA 0.254 4.604 4.350 -0.000 0.000 0.262 283 E C 0.188 176.800 176.600 0.020 0.000 1.341 283 E CA -0.359 56.002 56.400 -0.065 0.000 1.140 283 E CB 0.788 30.626 29.700 0.229 0.000 1.306 283 E HN 0.372 nan 8.360 nan 0.000 0.694 284 S N -0.858 114.877 115.700 0.059 0.000 2.541 284 S HA 0.130 4.600 4.470 -0.000 0.000 0.219 284 S C 0.020 174.502 174.600 -0.197 0.000 1.025 284 S CA -0.002 58.225 58.200 0.044 0.000 0.917 284 S CB 0.606 63.845 63.200 0.065 0.000 0.859 284 S HN 0.209 nan 8.310 nan 0.000 0.584 285 V N 1.093 120.920 119.914 -0.145 0.000 2.483 285 V HA 0.790 4.910 4.120 -0.000 0.000 0.297 285 V C -0.153 175.846 176.094 -0.157 0.000 1.027 285 V CA -0.086 62.105 62.300 -0.180 0.000 0.855 285 V CB 0.891 32.633 31.823 -0.136 0.000 0.995 285 V HN 0.534 nan 8.190 nan 0.000 0.424 286 G N 3.444 112.124 108.800 -0.200 0.000 2.717 286 G HA2 0.569 4.529 3.960 -0.000 0.000 0.300 286 G HA3 0.569 4.529 3.960 -0.000 0.000 0.300 286 G C -1.405 173.321 174.900 -0.290 0.000 1.424 286 G CA -0.831 44.144 45.100 -0.208 0.000 1.033 286 G HN 0.843 nan 8.290 nan 0.000 0.577 287 L N 0.430 121.474 121.223 -0.298 0.000 2.794 287 L HA -0.149 4.191 4.340 -0.000 0.000 0.613 287 L C -0.921 175.756 176.870 -0.322 0.000 1.002 287 L CA 0.245 54.836 54.840 -0.416 0.000 1.323 287 L CB -0.666 40.932 42.059 -0.768 0.000 1.787 287 L HN 0.642 nan 8.230 nan 0.000 0.859 288 L N 5.372 126.526 121.223 -0.115 0.000 2.349 288 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 288 L C 0.197 177.140 176.870 0.122 0.000 0.996 288 L CA -0.252 54.528 54.840 -0.100 0.000 0.825 288 L CB 0.953 42.993 42.059 -0.032 0.000 1.243 288 L HN 0.157 nan 8.230 nan 0.000 0.412 289 F N 0.449 120.569 119.950 0.283 0.000 2.647 289 F HA 0.146 4.673 4.527 -0.000 0.000 0.363 289 F C 1.177 177.024 175.800 0.079 0.000 1.130 289 F CA 0.661 58.766 58.000 0.175 0.000 1.351 289 F CB -0.035 39.086 39.000 0.202 0.000 1.026 289 F HN 0.490 nan 8.300 nan 0.000 0.607 290 S N -0.083 115.705 115.700 0.147 0.000 2.607 290 S HA 0.700 5.170 4.470 -0.000 0.000 0.303 290 S C 0.735 175.367 174.600 0.053 0.000 1.086 290 S CA -0.191 58.066 58.200 0.096 0.000 0.995 290 S CB 1.763 65.010 63.200 0.078 0.000 1.084 290 S HN 1.118 nan 8.310 nan 0.000 0.507 291 G N -0.422 108.446 108.800 0.114 0.000 2.307 291 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.210 291 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.210 291 G C 0.011 175.001 174.900 0.151 0.000 1.005 291 G CA 0.019 45.202 45.100 0.138 0.000 0.634 291 G HN 1.274 nan 8.290 nan 0.000 0.496 292 C N 2.039 121.435 119.300 0.160 0.000 3.097 292 C HA 0.599 5.059 4.460 -0.000 0.000 0.422 292 C C 0.445 175.526 174.990 0.151 0.000 0.999 292 C CA 0.489 59.596 59.018 0.148 0.000 1.235 292 C CB 0.185 28.012 27.740 0.145 0.000 1.615 292 C HN 1.280 nan 8.230 nan 0.000 0.553 293 T N 2.198 116.825 114.554 0.121 0.000 2.913 293 T HA 0.622 4.972 4.350 -0.000 0.000 0.297 293 T C 1.210 175.970 174.700 0.101 0.000 1.029 293 T CA 0.749 62.916 62.100 0.113 0.000 1.104 293 T CB 1.568 70.486 68.868 0.084 0.000 0.964 293 T HN 2.432 nan 8.240 nan 0.000 0.532 294 G N 1.466 110.325 108.800 0.098 0.000 2.541 294 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.201 294 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.201 294 G C 0.644 175.594 174.900 0.084 0.000 1.026 294 G CA 0.112 45.257 45.100 0.076 0.000 0.687 294 G HN 0.651 nan 8.290 nan 0.000 0.492 295 I N 2.122 122.763 120.570 0.119 0.000 2.252 295 I HA 0.046 4.216 4.170 -0.000 0.000 0.245 295 I C 2.230 178.482 176.117 0.226 0.000 1.102 295 I CA 1.972 63.359 61.300 0.144 0.000 1.385 295 I CB -0.705 37.406 38.000 0.185 0.000 1.064 295 I HN 0.434 nan 8.210 nan 0.000 0.414 296 N N 0.221 119.057 118.700 0.228 0.000 2.188 296 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 296 N C 1.147 176.706 175.510 0.081 0.000 1.018 296 N CA 0.994 54.140 53.050 0.160 0.000 0.858 296 N CB -0.022 38.539 38.487 0.123 0.000 0.989 296 N HN 0.315 nan 8.380 nan 0.000 0.426 297 D N 0.637 121.082 120.400 0.075 0.000 2.224 297 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 297 D C 0.890 177.218 176.300 0.046 0.000 0.965 297 D CA 1.123 55.153 54.000 0.049 0.000 0.852 297 D CB 0.116 40.945 40.800 0.048 0.000 0.947 297 D HN 0.244 nan 8.370 nan 0.000 0.494 298 K N -0.561 119.876 120.400 0.062 0.000 2.399 298 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 298 K C 1.038 177.681 176.600 0.071 0.000 1.023 298 K CA 0.329 56.651 56.287 0.057 0.000 1.127 298 K CB 1.038 33.565 32.500 0.045 0.000 0.856 298 K HN 0.127 nan 8.250 nan 0.000 0.514 299 T N -3.293 111.305 114.554 0.073 0.000 3.211 299 T HA 0.107 4.457 4.350 -0.000 0.000 0.261 299 T C 0.412 175.075 174.700 -0.061 0.000 0.880 299 T CA -0.330 61.811 62.100 0.068 0.000 0.903 299 T CB 0.109 69.102 68.868 0.209 0.000 1.264 299 T HN 0.053 nan 8.240 nan 0.000 0.532 300 L N 1.723 122.914 121.223 -0.053 0.000 3.512 300 L HA 0.104 4.444 4.340 -0.000 0.000 0.446 300 L C 1.003 177.740 176.870 -0.223 0.000 1.290 300 L CA 0.455 55.203 54.840 -0.154 0.000 0.871 300 L CB -2.020 39.875 42.059 -0.274 0.000 1.767 300 L HN 1.197 nan 8.230 nan 0.000 0.855 301 G N -1.184 107.501 108.800 -0.192 0.000 2.645 301 G HA2 0.220 4.180 3.960 -0.000 0.000 0.239 301 G HA3 0.220 4.180 3.960 -0.000 0.000 0.239 301 G C -0.117 174.535 174.900 -0.413 0.000 1.331 301 G CA -0.275 44.574 45.100 -0.419 0.000 0.890 301 G HN 1.590 nan 8.290 nan 0.000 0.572 302 A N -0.403 122.139 122.820 -0.464 0.000 2.365 302 A HA 0.899 5.219 4.320 -0.000 0.000 0.318 302 A C 0.086 177.535 177.584 -0.227 0.000 1.091 302 A CA -0.270 51.620 52.037 -0.246 0.000 0.763 302 A CB 1.687 20.597 19.000 -0.151 0.000 1.248 302 A HN 0.947 nan 8.150 nan 0.000 0.442 303 R N 0.392 120.824 120.500 -0.113 0.000 2.532 303 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 303 R C 0.850 177.099 176.300 -0.085 0.000 1.032 303 R CA 0.307 56.358 56.100 -0.082 0.000 1.089 303 R CB 0.933 31.257 30.300 0.040 0.000 1.098 303 R HN 0.910 nan 8.270 nan 0.000 0.526 304 G N -0.660 108.084 108.800 -0.093 0.000 2.527 304 G HA2 0.384 4.344 3.960 -0.000 0.000 0.248 304 G HA3 0.384 4.344 3.960 -0.000 0.000 0.248 304 G C 0.775 175.630 174.900 -0.076 0.000 1.231 304 G CA 0.057 45.095 45.100 -0.104 0.000 0.838 304 G HN 0.678 nan 8.290 nan 0.000 0.570 305 G N 0.320 109.059 108.800 -0.101 0.000 2.304 305 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 305 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 305 G C 0.501 175.368 174.900 -0.054 0.000 1.014 305 G CA 0.793 45.839 45.100 -0.090 0.000 0.619 305 G HN 0.824 nan 8.290 nan 0.000 0.525 306 E N -0.352 119.833 120.200 -0.024 0.000 2.374 306 E HA 0.516 4.866 4.350 -0.000 0.000 0.260 306 E C -0.334 176.281 176.600 0.025 0.000 1.101 306 E CA -0.314 56.098 56.400 0.020 0.000 0.907 306 E CB 1.356 31.088 29.700 0.054 0.000 1.014 306 E HN 0.121 nan 8.360 nan 0.000 0.427 307 V N 4.815 124.762 119.914 0.055 0.000 2.325 307 V HA 0.170 4.290 4.120 -0.000 0.000 0.280 307 V C -0.565 175.590 176.094 0.101 0.000 1.016 307 V CA -0.728 61.613 62.300 0.068 0.000 0.818 307 V CB 0.782 32.636 31.823 0.053 0.000 1.019 307 V HN 0.497 nan 8.190 nan 0.000 0.434 308 I N 5.250 125.907 120.570 0.146 0.000 2.496 308 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 308 I C 0.096 176.281 176.117 0.112 0.000 1.080 308 I CA -0.328 61.079 61.300 0.179 0.000 1.404 308 I CB 0.897 39.093 38.000 0.328 0.000 1.403 308 I HN 0.549 nan 8.210 nan 0.000 0.539 309 M N 7.494 127.128 119.600 0.058 0.000 2.078 309 M HA 0.437 4.917 4.480 -0.000 0.000 0.320 309 M C -1.066 175.200 176.300 -0.055 0.000 0.969 309 M CA -0.322 54.981 55.300 0.006 0.000 0.929 309 M CB 1.184 33.783 32.600 -0.003 0.000 1.504 309 M HN 0.275 nan 8.290 nan 0.000 0.419 310 V N 3.521 123.390 119.914 -0.075 0.000 2.417 310 V HA 0.810 4.930 4.120 -0.000 0.000 0.291 310 V C -0.091 175.895 176.094 -0.179 0.000 1.024 310 V CA -0.529 61.678 62.300 -0.156 0.000 0.861 310 V CB 1.560 33.307 31.823 -0.126 0.000 0.985 310 V HN 0.844 nan 8.190 nan 0.000 0.436 311 T N 2.591 117.015 114.554 -0.216 0.000 2.864 311 T HA 0.839 5.189 4.350 -0.000 0.000 0.299 311 T C -0.781 173.777 174.700 -0.238 0.000 1.166 311 T CA 0.327 62.294 62.100 -0.221 0.000 1.007 311 T CB 1.957 70.719 68.868 -0.177 0.000 1.219 311 T HN 1.402 nan 8.240 nan 0.000 0.506 312 S N 0.741 116.305 115.700 -0.226 0.000 2.688 312 S HA 0.605 5.075 4.470 -0.000 0.000 0.266 312 S C 0.185 174.681 174.600 -0.174 0.000 1.061 312 S CA -0.297 57.760 58.200 -0.239 0.000 0.844 312 S CB 0.163 63.235 63.200 -0.213 0.000 1.103 312 S HN 1.368 nan 8.310 nan 0.000 0.471 313 G N 0.651 109.336 108.800 -0.192 0.000 2.716 313 G HA2 0.426 4.386 3.960 -0.000 0.000 0.251 313 G HA3 0.426 4.386 3.960 -0.000 0.000 0.251 313 G C -0.020 174.905 174.900 0.042 0.000 1.224 313 G CA -0.122 44.970 45.100 -0.012 0.000 0.891 313 G HN 1.050 nan 8.290 nan 0.000 0.561 314 S N -0.413 115.339 115.700 0.085 0.000 2.465 314 S HA 0.432 4.902 4.470 -0.000 0.000 0.280 314 S C 1.156 175.773 174.600 0.028 0.000 1.232 314 S CA 0.964 59.206 58.200 0.071 0.000 1.066 314 S CB 0.126 63.348 63.200 0.036 0.000 0.929 314 S HN 1.989 nan 8.310 nan 0.000 0.494 315 G N 4.439 113.252 108.800 0.021 0.000 2.212 315 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.255 315 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.255 315 G C 0.342 175.206 174.900 -0.061 0.000 1.062 315 G CA 0.405 45.494 45.100 -0.019 0.000 0.815 315 G HN 0.672 nan 8.290 nan 0.000 0.497 316 M N -0.747 118.812 119.600 -0.067 0.000 2.331 316 M HA 0.379 4.859 4.480 -0.000 0.000 0.266 316 M C 1.696 177.921 176.300 -0.125 0.000 1.055 316 M CA 1.192 56.431 55.300 -0.101 0.000 1.048 316 M CB 0.898 33.442 32.600 -0.095 0.000 1.460 316 M HN 1.169 nan 8.290 nan 0.000 0.519 317 G N 0.784 109.520 108.800 -0.107 0.000 2.148 317 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.120 317 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.120 317 G C 0.566 175.436 174.900 -0.051 0.000 1.034 317 G CA -0.237 44.812 45.100 -0.086 0.000 0.710 317 G HN 0.337 nan 8.290 nan 0.000 0.495 318 K N 0.499 120.853 120.400 -0.078 0.000 2.057 318 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 318 K C 2.507 179.096 176.600 -0.019 0.000 1.050 318 K CA 1.599 57.832 56.287 -0.090 0.000 0.935 318 K CB -0.134 32.274 32.500 -0.153 0.000 0.715 318 K HN 0.273 nan 8.250 nan 0.000 0.439 319 S N 0.520 116.209 115.700 -0.018 0.000 2.371 319 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 319 S C 2.027 176.618 174.600 -0.015 0.000 1.029 319 S CA 1.431 59.629 58.200 -0.003 0.000 0.978 319 S CB -0.204 63.001 63.200 0.009 0.000 0.833 319 S HN 0.306 nan 8.310 nan 0.000 0.466 320 T N 1.783 116.329 114.554 -0.015 0.000 2.821 320 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 320 T C 1.410 176.083 174.700 -0.044 0.000 1.046 320 T CA 0.941 63.022 62.100 -0.030 0.000 1.139 320 T CB -0.335 68.540 68.868 0.010 0.000 0.871 320 T HN 0.421 nan 8.240 nan 0.000 0.454 321 F N 1.759 121.627 119.950 -0.136 0.000 2.060 321 F HA -0.032 4.495 4.527 -0.000 0.000 0.295 321 F C 2.222 177.901 175.800 -0.202 0.000 1.120 321 F CA 0.809 58.714 58.000 -0.159 0.000 1.205 321 F CB -0.630 38.278 39.000 -0.154 0.000 0.986 321 F HN -0.139 nan 8.300 nan 0.000 0.470 322 V N 0.870 120.821 119.914 0.062 0.000 2.867 322 V HA -0.248 3.872 4.120 -0.000 0.000 0.260 322 V C 2.487 178.449 176.094 -0.220 0.000 1.099 322 V CA 2.039 64.296 62.300 -0.072 0.000 1.122 322 V CB -0.752 31.109 31.823 0.063 0.000 0.708 322 V HN 0.329 nan 8.190 nan 0.000 0.490 323 R N -0.988 119.380 120.500 -0.219 0.000 2.140 323 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 323 R C 2.330 178.401 176.300 -0.383 0.000 1.059 323 R CA 0.826 56.780 56.100 -0.243 0.000 1.000 323 R CB -0.023 30.162 30.300 -0.191 0.000 0.910 323 R HN 0.528 nan 8.270 nan 0.000 0.455 324 Q N -0.174 119.335 119.800 -0.486 0.000 2.050 324 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 324 Q C 1.920 177.573 176.000 -0.578 0.000 0.980 324 Q CA 1.574 57.013 55.803 -0.607 0.000 0.840 324 Q CB 0.162 28.526 28.738 -0.624 0.000 0.898 324 Q HN 0.166 nan 8.270 nan 0.000 0.424 325 Q N -0.076 119.273 119.800 -0.750 0.000 2.061 325 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 325 Q C 1.883 177.337 176.000 -0.909 0.000 0.984 325 Q CA 1.760 56.884 55.803 -1.131 0.000 0.846 325 Q CB -0.640 27.201 28.738 -1.495 0.000 0.902 325 Q HN 0.456 nan 8.270 nan 0.000 0.421 326 A N 0.285 122.811 122.820 -0.490 0.000 1.873 326 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 326 A C 1.991 179.618 177.584 0.072 0.000 1.193 326 A CA 1.688 53.689 52.037 -0.059 0.000 0.629 326 A CB -0.990 17.984 19.000 -0.043 0.000 0.826 326 A HN 0.376 nan 8.150 nan 0.000 0.447 327 L N -0.703 120.425 121.223 -0.159 0.000 1.933 327 L HA -0.240 4.100 4.340 -0.000 0.000 0.220 327 L C 2.495 179.407 176.870 0.070 0.000 1.078 327 L CA 2.844 57.614 54.840 -0.118 0.000 0.773 327 L CB -1.226 40.665 42.059 -0.281 0.000 0.890 327 L HN 0.494 nan 8.230 nan 0.000 0.434 328 Q N -0.929 118.864 119.800 -0.012 0.000 2.012 328 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 328 Q C 1.978 178.104 176.000 0.212 0.000 1.009 328 Q CA 2.854 58.711 55.803 0.089 0.000 0.866 328 Q CB -0.734 28.013 28.738 0.016 0.000 0.945 328 Q HN 0.589 nan 8.270 nan 0.000 0.414 329 W N -0.745 120.585 121.300 0.049 0.000 2.290 329 W HA -0.104 4.556 4.660 -0.000 0.000 0.318 329 W C 2.038 178.553 176.519 -0.006 0.000 1.248 329 W CA 1.539 58.897 57.345 0.022 0.000 1.263 329 W CB -1.342 28.135 29.460 0.027 0.000 1.147 329 W HN 0.384 nan 8.180 nan 0.000 0.494 330 G N -2.027 106.929 108.800 0.259 0.000 3.233 330 G HA2 0.162 4.122 3.960 -0.000 0.000 0.227 330 G HA3 0.162 4.122 3.960 -0.000 0.000 0.227 330 G C 1.035 175.851 174.900 -0.140 0.000 1.175 330 G CA 0.923 45.954 45.100 -0.115 0.000 0.781 330 G HN 0.194 nan 8.290 nan 0.000 0.542 331 T N -0.064 114.521 114.554 0.051 0.000 3.447 331 T HA 0.337 4.687 4.350 -0.000 0.000 0.218 331 T C 2.681 177.406 174.700 0.043 0.000 0.972 331 T CA 0.756 62.876 62.100 0.033 0.000 1.264 331 T CB -0.315 68.591 68.868 0.064 0.000 1.284 331 T HN 0.135 nan 8.240 nan 0.000 0.361 332 A N 1.200 124.067 122.820 0.079 0.000 1.877 332 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 332 A C 1.827 179.439 177.584 0.046 0.000 1.186 332 A CA 1.532 53.608 52.037 0.066 0.000 0.620 332 A CB -0.649 18.401 19.000 0.083 0.000 0.822 332 A HN 0.497 nan 8.150 nan 0.000 0.443 333 M N -0.208 119.430 119.600 0.064 0.000 2.549 333 M HA 0.253 4.733 4.480 -0.000 0.000 0.273 333 M C 0.906 177.199 176.300 -0.010 0.000 1.213 333 M CA 0.349 55.664 55.300 0.025 0.000 0.976 333 M CB 0.331 32.951 32.600 0.033 0.000 1.457 333 M HN 0.422 nan 8.290 nan 0.000 0.485 334 G N 2.217 111.007 108.800 -0.017 0.000 2.242 334 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.265 334 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.265 334 G C -0.155 174.699 174.900 -0.076 0.000 0.832 334 G CA 0.467 45.531 45.100 -0.059 0.000 1.181 334 G HN 0.340 nan 8.290 nan 0.000 0.428 335 K N 0.273 120.629 120.400 -0.074 0.000 2.208 335 K HA 0.362 4.682 4.320 -0.000 0.000 0.247 335 K C 0.381 176.930 176.600 -0.086 0.000 0.953 335 K CA -0.926 55.313 56.287 -0.079 0.000 0.837 335 K CB 1.719 34.166 32.500 -0.089 0.000 1.131 335 K HN 0.241 nan 8.250 nan 0.000 0.431 336 K N 1.715 122.079 120.400 -0.060 0.000 2.262 336 K HA 0.189 4.509 4.320 -0.000 0.000 0.288 336 K C -0.379 176.258 176.600 0.061 0.000 1.090 336 K CA -0.286 55.991 56.287 -0.017 0.000 0.918 336 K CB 0.526 33.015 32.500 -0.018 0.000 1.139 336 K HN 0.203 nan 8.250 nan 0.000 0.462 337 V N 2.411 122.394 119.914 0.116 0.000 2.498 337 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 337 V C 0.771 177.044 176.094 0.298 0.000 1.048 337 V CA -0.678 61.777 62.300 0.258 0.000 0.967 337 V CB 1.488 33.561 31.823 0.416 0.000 0.988 337 V HN 0.837 nan 8.190 nan 0.000 0.473 338 G N 5.229 114.182 108.800 0.254 0.000 2.335 338 G HA2 0.645 4.605 3.960 -0.000 0.000 0.316 338 G HA3 0.645 4.605 3.960 -0.000 0.000 0.316 338 G C -0.917 174.128 174.900 0.242 0.000 1.129 338 G CA -0.524 44.723 45.100 0.246 0.000 0.899 338 G HN 0.588 nan 8.290 nan 0.000 0.448 339 L N 1.737 123.105 121.223 0.242 0.000 2.322 339 L HA 0.692 5.032 4.340 -0.000 0.000 0.281 339 L C 0.204 177.201 176.870 0.211 0.000 1.014 339 L CA -0.979 53.983 54.840 0.204 0.000 0.815 339 L CB 2.301 44.468 42.059 0.180 0.000 1.247 339 L HN 0.604 nan 8.230 nan 0.000 0.421 340 A N 5.307 128.235 122.820 0.180 0.000 2.943 340 A HA 0.573 4.893 4.320 -0.000 0.000 0.327 340 A C -0.417 177.255 177.584 0.147 0.000 1.141 340 A CA -0.507 51.638 52.037 0.180 0.000 0.773 340 A CB 0.505 19.554 19.000 0.081 0.000 1.143 340 A HN 0.565 nan 8.150 nan 0.000 0.463 341 M N 4.008 123.717 119.600 0.183 0.000 2.754 341 M HA 0.208 4.688 4.480 -0.000 0.000 0.327 341 M C 0.508 176.924 176.300 0.193 0.000 1.288 341 M CA -0.093 55.302 55.300 0.158 0.000 1.324 341 M CB -0.253 32.427 32.600 0.134 0.000 1.169 341 M HN 0.630 nan 8.290 nan 0.000 0.494 342 L N -0.239 121.079 121.223 0.157 0.000 2.551 342 L HA -0.107 4.233 4.340 -0.000 0.000 0.230 342 L C 1.376 178.357 176.870 0.185 0.000 1.163 342 L CA 1.018 55.955 54.840 0.162 0.000 0.826 342 L CB -0.569 41.506 42.059 0.027 0.000 0.943 342 L HN 0.606 nan 8.230 nan 0.000 0.452 343 E N 0.305 120.622 120.200 0.195 0.000 2.501 343 E HA 0.080 4.430 4.350 -0.000 0.000 0.201 343 E C -0.027 176.749 176.600 0.294 0.000 1.016 343 E CA -0.076 56.487 56.400 0.272 0.000 0.920 343 E CB 0.624 30.424 29.700 0.166 0.000 1.023 343 E HN 0.597 nan 8.360 nan 0.000 0.474 344 E N -0.325 120.009 120.200 0.223 0.000 2.372 344 E HA 0.273 4.623 4.350 -0.000 0.000 0.279 344 E C -0.744 175.890 176.600 0.058 0.000 0.946 344 E CA -0.970 55.479 56.400 0.081 0.000 0.769 344 E CB 1.105 30.842 29.700 0.061 0.000 1.230 344 E HN -0.035 nan 8.360 nan 0.000 0.442 345 S N 0.854 116.530 115.700 -0.040 0.000 2.549 345 S HA 0.016 4.486 4.470 -0.000 0.000 0.286 345 S C 1.609 176.217 174.600 0.013 0.000 1.314 345 S CA -0.203 57.980 58.200 -0.029 0.000 1.062 345 S CB 0.949 64.101 63.200 -0.079 0.000 0.865 345 S HN 0.900 nan 8.310 nan 0.000 0.498 346 V N 0.685 120.613 119.914 0.024 0.000 2.439 346 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 346 V C 2.360 178.469 176.094 0.024 0.000 1.074 346 V CA 1.931 64.249 62.300 0.030 0.000 1.076 346 V CB -1.369 30.464 31.823 0.016 0.000 0.664 346 V HN 0.938 nan 8.190 nan 0.000 0.461 347 E N 0.705 120.914 120.200 0.015 0.000 2.208 347 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 347 E C 2.003 178.630 176.600 0.045 0.000 0.988 347 E CA 1.430 57.849 56.400 0.031 0.000 0.828 347 E CB -0.270 29.435 29.700 0.009 0.000 0.763 347 E HN 0.789 nan 8.360 nan 0.000 0.478 348 E N 0.690 120.903 120.200 0.022 0.000 2.046 348 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 348 E C 2.262 178.885 176.600 0.039 0.000 0.982 348 E CA 1.670 58.084 56.400 0.022 0.000 0.800 348 E CB -0.095 29.603 29.700 -0.003 0.000 0.756 348 E HN 0.320 nan 8.360 nan 0.000 0.449 349 T N -0.120 114.459 114.554 0.040 0.000 2.821 349 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 349 T C 2.001 176.732 174.700 0.052 0.000 1.046 349 T CA 1.240 63.362 62.100 0.036 0.000 1.139 349 T CB -0.109 68.786 68.868 0.045 0.000 0.871 349 T HN 0.142 nan 8.240 nan 0.000 0.454 350 A N 1.266 124.139 122.820 0.088 0.000 1.883 350 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 350 A C 2.306 180.027 177.584 0.229 0.000 1.186 350 A CA 2.096 54.246 52.037 0.189 0.000 0.624 350 A CB -1.088 18.001 19.000 0.149 0.000 0.822 350 A HN 0.751 nan 8.150 nan 0.000 0.444 351 E N -0.299 120.000 120.200 0.165 0.000 2.049 351 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 351 E C 1.502 178.158 176.600 0.093 0.000 1.007 351 E CA 1.582 58.074 56.400 0.153 0.000 0.809 351 E CB -0.181 29.579 29.700 0.100 0.000 0.749 351 E HN 0.584 nan 8.360 nan 0.000 0.450 352 D N 0.308 120.730 120.400 0.037 0.000 2.104 352 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 352 D C 2.214 178.465 176.300 -0.081 0.000 0.994 352 D CA 0.974 54.959 54.000 -0.024 0.000 0.830 352 D CB -0.259 40.514 40.800 -0.045 0.000 0.959 352 D HN 0.261 nan 8.370 nan 0.000 0.452 353 L N 0.626 121.791 121.223 -0.097 0.000 2.042 353 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 353 L C 2.627 179.384 176.870 -0.188 0.000 1.076 353 L CA 0.792 55.497 54.840 -0.224 0.000 0.749 353 L CB -0.346 41.529 42.059 -0.306 0.000 0.893 353 L HN 0.035 nan 8.230 nan 0.000 0.432 354 I N -0.308 120.236 120.570 -0.043 0.000 2.133 354 I HA -0.205 3.965 4.170 -0.000 0.000 0.238 354 I C 2.692 178.776 176.117 -0.056 0.000 1.074 354 I CA 1.572 62.880 61.300 0.013 0.000 1.342 354 I CB -1.014 37.146 38.000 0.267 0.000 1.053 354 I HN 0.274 nan 8.210 nan 0.000 0.404 355 G N 1.051 109.843 108.800 -0.013 0.000 2.440 355 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 355 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 355 G C 1.633 176.476 174.900 -0.094 0.000 1.154 355 G CA 0.671 45.728 45.100 -0.072 0.000 0.767 355 G HN 0.201 nan 8.290 nan 0.000 0.552 356 L N 0.302 121.470 121.223 -0.091 0.000 1.970 356 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 356 L C 2.462 179.400 176.870 0.113 0.000 1.071 356 L CA 2.691 57.460 54.840 -0.119 0.000 0.751 356 L CB -1.288 40.579 42.059 -0.320 0.000 0.889 356 L HN 0.506 nan 8.230 nan 0.000 0.432 357 H N -0.697 118.307 119.070 -0.108 0.000 2.289 357 H HA -0.218 4.338 4.556 -0.000 0.000 0.294 357 H C 0.961 176.215 175.328 -0.122 0.000 1.095 357 H CA 1.851 57.853 56.048 -0.077 0.000 1.256 357 H CB 0.158 29.785 29.762 -0.227 0.000 1.359 357 H HN 0.426 nan 8.280 nan 0.000 0.487 358 N N 0.832 119.323 118.700 -0.348 0.000 2.416 358 N HA 0.000 4.740 4.740 -0.000 0.000 0.215 358 N C -0.574 174.747 175.510 -0.316 0.000 1.208 358 N CA -0.043 52.648 53.050 -0.599 0.000 0.834 358 N CB 0.183 37.852 38.487 -1.363 0.000 1.072 358 N HN 0.236 nan 8.380 nan 0.000 0.472 359 R N -0.869 119.602 120.500 -0.048 0.000 3.251 359 R HA -0.144 4.196 4.340 -0.000 0.000 0.249 359 R C -0.993 175.303 176.300 -0.008 0.000 0.949 359 R CA 0.496 56.625 56.100 0.048 0.000 0.645 359 R CB -2.794 27.428 30.300 -0.129 0.000 1.065 359 R HN 0.137 nan 8.270 nan 0.000 0.452 360 V N -2.758 117.149 119.914 -0.013 0.000 3.178 360 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 360 V C 0.356 176.452 176.094 0.004 0.000 1.262 360 V CA -1.301 60.989 62.300 -0.015 0.000 1.030 360 V CB 2.717 34.519 31.823 -0.035 0.000 1.074 360 V HN 0.146 nan 8.190 nan 0.000 0.438 361 R N 1.356 121.871 120.500 0.024 0.000 3.256 361 R HA 0.335 4.675 4.340 -0.000 0.000 0.263 361 R C 0.514 176.849 176.300 0.058 0.000 1.388 361 R CA -0.513 55.610 56.100 0.037 0.000 1.580 361 R CB 0.717 31.043 30.300 0.043 0.000 1.255 361 R HN 0.720 nan 8.270 nan 0.000 0.640 362 L N 1.415 122.680 121.223 0.070 0.000 2.349 362 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 362 L C 2.278 179.199 176.870 0.085 0.000 1.130 362 L CA 1.785 56.689 54.840 0.107 0.000 0.791 362 L CB -0.434 41.715 42.059 0.150 0.000 0.918 362 L HN 0.351 nan 8.230 nan 0.000 0.444 363 R N -1.472 119.067 120.500 0.064 0.000 2.064 363 R HA -0.054 4.286 4.340 -0.000 0.000 0.221 363 R C 1.709 178.037 176.300 0.046 0.000 1.136 363 R CA 0.501 56.632 56.100 0.050 0.000 0.980 363 R CB -0.012 30.313 30.300 0.042 0.000 0.876 363 R HN 0.221 nan 8.270 nan 0.000 0.437 364 Q N 0.182 120.012 119.800 0.050 0.000 2.547 364 Q HA 0.056 4.396 4.340 -0.000 0.000 0.217 364 Q C -0.536 175.491 176.000 0.045 0.000 0.978 364 Q CA 0.491 56.322 55.803 0.047 0.000 0.962 364 Q CB 0.453 29.224 28.738 0.055 0.000 0.990 364 Q HN 0.003 nan 8.270 nan 0.000 0.538 365 S N -0.573 115.157 115.700 0.049 0.000 2.652 365 S HA 0.194 4.664 4.470 -0.000 0.000 0.252 365 S C -0.571 174.057 174.600 0.046 0.000 1.219 365 S CA -0.691 57.538 58.200 0.050 0.000 1.151 365 S CB 0.429 63.667 63.200 0.063 0.000 1.080 365 S HN 0.092 nan 8.310 nan 0.000 0.481 366 D N 1.582 122.001 120.400 0.032 0.000 2.371 366 D HA -0.038 4.602 4.640 -0.000 0.000 0.221 366 D C 1.952 178.265 176.300 0.022 0.000 0.986 366 D CA 1.183 55.197 54.000 0.023 0.000 0.899 366 D CB 0.361 41.169 40.800 0.013 0.000 0.902 366 D HN 0.575 nan 8.370 nan 0.000 0.530 367 S N -0.503 115.215 115.700 0.030 0.000 2.404 367 S HA 0.011 4.481 4.470 -0.000 0.000 0.223 367 S C 1.887 176.511 174.600 0.039 0.000 1.040 367 S CA -0.064 58.153 58.200 0.028 0.000 0.957 367 S CB -0.376 62.841 63.200 0.028 0.000 0.826 367 S HN 0.226 nan 8.310 nan 0.000 0.491 368 L N 0.955 122.214 121.223 0.061 0.000 2.201 368 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 368 L C 2.437 179.367 176.870 0.100 0.000 1.105 368 L CA 1.258 56.155 54.840 0.096 0.000 0.775 368 L CB -0.262 41.877 42.059 0.134 0.000 0.913 368 L HN 0.384 nan 8.230 nan 0.000 0.440 369 K N -0.564 119.880 120.400 0.074 0.000 2.007 369 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 369 K C 2.161 178.766 176.600 0.009 0.000 1.047 369 K CA 0.945 57.264 56.287 0.054 0.000 0.937 369 K CB -0.172 32.346 32.500 0.030 0.000 0.718 369 K HN 0.208 nan 8.250 nan 0.000 0.438 370 R N 1.552 122.053 120.500 0.002 0.000 2.083 370 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 370 R C 1.786 178.076 176.300 -0.017 0.000 1.137 370 R CA 1.445 57.536 56.100 -0.016 0.000 0.951 370 R CB -0.026 30.269 30.300 -0.009 0.000 0.851 370 R HN 0.200 nan 8.270 nan 0.000 0.434 371 E N 1.096 121.295 120.200 -0.002 0.000 2.028 371 E HA -0.267 4.083 4.350 -0.000 0.000 0.217 371 E C 2.063 178.634 176.600 -0.047 0.000 1.039 371 E CA 2.157 58.550 56.400 -0.013 0.000 0.882 371 E CB -0.657 29.050 29.700 0.012 0.000 0.794 371 E HN 0.595 nan 8.360 nan 0.000 0.488 372 I N -1.048 119.479 120.570 -0.071 0.000 2.399 372 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 372 I C 2.417 178.490 176.117 -0.073 0.000 1.146 372 I CA 1.353 62.555 61.300 -0.163 0.000 1.412 372 I CB -0.382 37.431 38.000 -0.313 0.000 1.076 372 I HN 0.038 nan 8.210 nan 0.000 0.432 373 I N 1.193 121.736 120.570 -0.045 0.000 2.286 373 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 373 I C 2.608 178.705 176.117 -0.033 0.000 1.104 373 I CA 1.430 62.703 61.300 -0.044 0.000 1.397 373 I CB -0.191 37.745 38.000 -0.106 0.000 1.072 373 I HN 0.327 nan 8.210 nan 0.000 0.417 374 E N 0.965 121.141 120.200 -0.039 0.000 2.021 374 E HA -0.180 4.170 4.350 -0.000 0.000 0.189 374 E C 1.563 178.142 176.600 -0.035 0.000 0.980 374 E CA 1.225 57.606 56.400 -0.033 0.000 0.803 374 E CB -0.397 29.285 29.700 -0.029 0.000 0.766 374 E HN 0.552 nan 8.360 nan 0.000 0.449 375 N N 0.703 119.374 118.700 -0.048 0.000 2.626 375 N HA -0.099 4.641 4.740 -0.000 0.000 0.193 375 N C 1.082 176.547 175.510 -0.074 0.000 1.213 375 N CA 0.909 53.924 53.050 -0.057 0.000 0.914 375 N CB 0.295 38.744 38.487 -0.064 0.000 0.994 375 N HN 0.261 nan 8.380 nan 0.000 0.447 376 G N 1.200 109.962 108.800 -0.064 0.000 2.168 376 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 376 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 376 G C 0.772 175.595 174.900 -0.129 0.000 0.977 376 G CA 0.574 45.638 45.100 -0.060 0.000 0.659 376 G HN 0.486 nan 8.290 nan 0.000 0.533 377 K N -0.951 119.294 120.400 -0.259 0.000 2.486 377 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 377 K C 1.916 178.163 176.600 -0.588 0.000 1.033 377 K CA 0.577 56.538 56.287 -0.543 0.000 1.004 377 K CB -0.108 31.867 32.500 -0.876 0.000 0.798 377 K HN 0.434 nan 8.250 nan 0.000 0.495 378 F N 2.724 122.465 119.950 -0.348 0.000 2.039 378 F HA -0.204 4.323 4.527 -0.000 0.000 0.294 378 F C 1.657 177.490 175.800 0.054 0.000 1.130 378 F CA 1.600 59.534 58.000 -0.110 0.000 1.189 378 F CB -0.307 38.670 39.000 -0.038 0.000 0.983 378 F HN 0.009 nan 8.300 nan 0.000 0.471 379 D N 0.065 120.302 120.400 -0.272 0.000 2.190 379 D HA -0.245 4.395 4.640 -0.000 0.000 0.200 379 D C 2.160 178.396 176.300 -0.106 0.000 0.992 379 D CA 1.485 55.316 54.000 -0.281 0.000 0.854 379 D CB -0.375 40.378 40.800 -0.077 0.000 0.936 379 D HN 0.525 nan 8.370 nan 0.000 0.462 380 Q N -0.401 119.341 119.800 -0.097 0.000 1.967 380 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 380 Q C 2.240 178.321 176.000 0.135 0.000 0.985 380 Q CA 1.288 57.082 55.803 -0.016 0.000 0.839 380 Q CB -0.011 28.664 28.738 -0.105 0.000 0.906 380 Q HN 0.304 nan 8.270 nan 0.000 0.423 381 W N -0.075 121.221 121.300 -0.006 0.000 2.338 381 W HA -0.218 4.442 4.660 -0.000 0.000 0.304 381 W C 2.115 178.638 176.519 0.007 0.000 1.212 381 W CA 0.604 57.952 57.345 0.005 0.000 1.264 381 W CB -1.378 28.109 29.460 0.046 0.000 1.142 381 W HN 0.268 nan 8.180 nan 0.000 0.512 382 F N 1.860 121.835 119.950 0.041 0.000 2.091 382 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 382 F C 2.047 177.917 175.800 0.117 0.000 1.103 382 F CA 2.400 60.410 58.000 0.015 0.000 1.228 382 F CB -0.420 38.340 39.000 -0.401 0.000 0.984 382 F HN -0.259 nan 8.300 nan 0.000 0.477 383 D N 0.057 120.599 120.400 0.236 0.000 2.084 383 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 383 D C 2.215 178.549 176.300 0.056 0.000 0.985 383 D CA 1.145 55.236 54.000 0.150 0.000 0.826 383 D CB -0.556 40.343 40.800 0.166 0.000 0.978 383 D HN 0.306 nan 8.370 nan 0.000 0.456 384 E N 0.414 120.670 120.200 0.092 0.000 2.219 384 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 384 E C 1.994 178.655 176.600 0.101 0.000 0.998 384 E CA 0.460 56.920 56.400 0.101 0.000 0.818 384 E CB -0.075 29.704 29.700 0.130 0.000 0.741 384 E HN 0.235 nan 8.360 nan 0.000 0.477 385 L N -1.150 120.069 121.223 -0.008 0.000 2.208 385 L HA 0.034 4.374 4.340 -0.000 0.000 0.196 385 L C 1.784 178.476 176.870 -0.296 0.000 1.130 385 L CA 1.248 55.936 54.840 -0.253 0.000 0.791 385 L CB -0.786 40.936 42.059 -0.561 0.000 0.969 385 L HN -0.107 nan 8.230 nan 0.000 0.468 386 F N 0.923 120.743 119.950 -0.217 0.000 2.771 386 F HA 0.162 4.689 4.527 -0.000 0.000 0.299 386 F C 2.267 177.953 175.800 -0.190 0.000 1.177 386 F CA 0.557 58.420 58.000 -0.228 0.000 1.450 386 F CB -1.565 37.092 39.000 -0.571 0.000 1.114 386 F HN 0.237 nan 8.300 nan 0.000 0.587 387 G N 0.842 109.637 108.800 -0.009 0.000 2.476 387 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 387 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 387 G C 1.340 176.251 174.900 0.018 0.000 1.164 387 G CA 1.008 46.123 45.100 0.023 0.000 0.768 387 G HN 0.331 nan 8.290 nan 0.000 0.560 388 N N 0.737 119.428 118.700 -0.016 0.000 2.485 388 N HA 0.178 4.918 4.740 -0.000 0.000 0.199 388 N C 0.235 175.727 175.510 -0.030 0.000 1.236 388 N CA 0.625 53.657 53.050 -0.031 0.000 0.852 388 N CB -0.100 38.346 38.487 -0.068 0.000 1.018 388 N HN 0.466 nan 8.380 nan 0.000 0.457 389 D N -0.854 119.543 120.400 -0.005 0.000 2.755 389 D HA -0.214 4.426 4.640 -0.000 0.000 0.227 389 D C 0.743 177.054 176.300 0.019 0.000 1.211 389 D CA 1.211 55.218 54.000 0.012 0.000 0.663 389 D CB -0.540 40.308 40.800 0.081 0.000 0.983 389 D HN 0.479 nan 8.370 nan 0.000 0.407 390 T N -2.348 112.107 114.554 -0.166 0.000 3.071 390 T HA 0.177 4.527 4.350 -0.000 0.000 0.239 390 T C 0.825 175.350 174.700 -0.291 0.000 0.997 390 T CA -0.227 61.708 62.100 -0.276 0.000 1.134 390 T CB -0.090 68.410 68.868 -0.613 0.000 0.928 390 T HN 0.140 nan 8.240 nan 0.000 0.453 391 F N 2.905 122.818 119.950 -0.063 0.000 2.412 391 F HA 0.522 5.049 4.527 -0.000 0.000 0.348 391 F C 0.986 176.508 175.800 -0.463 0.000 1.102 391 F CA -0.765 57.199 58.000 -0.059 0.000 1.196 391 F CB 0.351 39.421 39.000 0.117 0.000 1.144 391 F HN 0.218 nan 8.300 nan 0.000 0.541 392 H N 3.255 122.479 119.070 0.256 0.000 2.930 392 H HA 0.696 5.252 4.556 -0.000 0.000 0.371 392 H C -1.259 174.169 175.328 0.166 0.000 1.169 392 H CA -0.852 55.288 56.048 0.155 0.000 1.157 392 H CB 2.233 32.051 29.762 0.093 0.000 1.789 392 H HN 0.411 nan 8.280 nan 0.000 0.547 393 L N 1.188 122.544 121.223 0.221 0.000 2.434 393 L HA 0.279 4.619 4.340 -0.000 0.000 0.260 393 L C -0.562 176.439 176.870 0.218 0.000 0.983 393 L CA -1.032 53.932 54.840 0.207 0.000 0.820 393 L CB 1.341 43.484 42.059 0.141 0.000 1.361 393 L HN 0.463 nan 8.230 nan 0.000 0.410 394 Y N 0.640 121.015 120.300 0.125 0.000 2.326 394 Y HA 0.495 5.045 4.550 -0.000 0.000 0.333 394 Y C -0.529 175.428 175.900 0.095 0.000 1.240 394 Y CA 0.131 58.297 58.100 0.111 0.000 1.365 394 Y CB 1.031 39.552 38.460 0.101 0.000 1.289 394 Y HN 0.705 nan 8.280 nan 0.000 0.548 395 D N 2.575 122.553 120.400 -0.703 0.000 2.863 395 D HA 0.424 5.064 4.640 -0.000 0.000 0.245 395 D C -0.777 175.203 176.300 -0.533 0.000 1.211 395 D CA 0.006 53.755 54.000 -0.418 0.000 0.888 395 D CB 1.952 42.629 40.800 -0.205 0.000 1.483 395 D HN 0.621 nan 8.370 nan 0.000 0.533 396 S N 2.693 118.287 115.700 -0.177 0.000 7.127 396 S HA 0.109 4.579 4.470 -0.000 0.000 0.065 396 S C -0.317 174.412 174.600 0.214 0.000 1.490 396 S CA 0.576 58.762 58.200 -0.023 0.000 1.002 396 S CB -0.949 62.229 63.200 -0.037 0.000 1.227 396 S HN 0.745 nan 8.310 nan 0.000 0.549 397 F N 0.322 120.315 119.950 0.071 0.000 1.984 397 F HA -0.072 4.455 4.527 -0.000 0.000 0.463 397 F C -0.163 175.666 175.800 0.049 0.000 0.525 397 F CA 1.296 59.331 58.000 0.059 0.000 1.992 397 F CB -1.392 37.624 39.000 0.028 0.000 2.756 397 F HN 0.613 nan 8.300 nan 0.000 0.243 398 A N 2.404 125.262 122.820 0.062 0.000 2.650 398 A HA 0.478 4.798 4.320 -0.000 0.000 0.320 398 A C 0.412 177.992 177.584 -0.007 0.000 1.466 398 A CA 0.173 52.207 52.037 -0.004 0.000 1.099 398 A CB -0.394 18.630 19.000 0.040 0.000 1.136 398 A HN 0.362 nan 8.150 nan 0.000 0.532 399 E N 0.809 120.955 120.200 -0.091 0.000 2.396 399 E HA -0.140 4.210 4.350 -0.000 0.000 0.348 399 E C 0.418 177.019 176.600 0.001 0.000 0.669 399 E CA 0.913 57.272 56.400 -0.069 0.000 1.277 399 E CB -0.104 29.545 29.700 -0.085 0.000 0.570 399 E HN 0.747 nan 8.360 nan 0.000 0.433 400 A N 4.231 127.056 122.820 0.009 0.000 2.290 400 A HA 0.212 4.532 4.320 -0.000 0.000 0.310 400 A C 0.341 177.908 177.584 -0.029 0.000 1.202 400 A CA -0.626 51.422 52.037 0.019 0.000 0.837 400 A CB 1.052 20.029 19.000 -0.038 0.000 1.139 400 A HN 0.616 nan 8.150 nan 0.000 0.509 401 E N 1.385 121.576 120.200 -0.014 0.000 2.369 401 E HA 0.146 4.496 4.350 -0.000 0.000 0.255 401 E C 0.524 177.102 176.600 -0.037 0.000 1.172 401 E CA 0.081 56.468 56.400 -0.022 0.000 0.932 401 E CB 0.808 30.502 29.700 -0.011 0.000 1.040 401 E HN 0.652 nan 8.360 nan 0.000 0.454 402 T N 2.304 116.841 114.554 -0.029 0.000 2.614 402 T HA -0.165 4.185 4.350 -0.000 0.000 0.263 402 T C 1.134 175.812 174.700 -0.038 0.000 1.055 402 T CA 1.868 63.950 62.100 -0.030 0.000 1.162 402 T CB -0.385 68.475 68.868 -0.014 0.000 0.863 402 T HN 0.479 nan 8.240 nan 0.000 0.414 403 D N 0.169 120.552 120.400 -0.029 0.000 2.104 403 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 403 D C 2.307 178.581 176.300 -0.043 0.000 0.994 403 D CA 0.984 54.962 54.000 -0.035 0.000 0.830 403 D CB -0.168 40.617 40.800 -0.024 0.000 0.959 403 D HN 0.059 nan 8.370 nan 0.000 0.452 404 R N 0.198 120.682 120.500 -0.028 0.000 2.143 404 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 404 R C 2.097 178.382 176.300 -0.025 0.000 1.126 404 R CA 1.266 57.360 56.100 -0.011 0.000 0.927 404 R CB -1.044 29.261 30.300 0.008 0.000 0.860 404 R HN 0.219 nan 8.270 nan 0.000 0.433 405 L N 0.205 121.386 121.223 -0.070 0.000 1.970 405 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 405 L C 2.115 178.913 176.870 -0.121 0.000 1.071 405 L CA 1.834 56.585 54.840 -0.148 0.000 0.751 405 L CB -0.899 41.045 42.059 -0.191 0.000 0.889 405 L HN 0.336 nan 8.230 nan 0.000 0.432 406 L N -0.198 120.956 121.223 -0.115 0.000 2.089 406 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 406 L C 2.623 179.348 176.870 -0.242 0.000 1.079 406 L CA 1.858 56.589 54.840 -0.182 0.000 0.758 406 L CB -0.988 40.981 42.059 -0.149 0.000 0.891 406 L HN 0.450 nan 8.230 nan 0.000 0.433 407 A N -0.393 122.345 122.820 -0.138 0.000 1.865 407 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 407 A C 2.322 179.879 177.584 -0.045 0.000 1.191 407 A CA 2.028 54.003 52.037 -0.102 0.000 0.623 407 A CB -0.425 18.542 19.000 -0.056 0.000 0.826 407 A HN 0.404 nan 8.150 nan 0.000 0.444 408 K N -0.244 120.167 120.400 0.019 0.000 2.057 408 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 408 K C 1.888 178.569 176.600 0.135 0.000 1.049 408 K CA 1.347 57.722 56.287 0.147 0.000 0.931 408 K CB -0.480 32.169 32.500 0.248 0.000 0.714 408 K HN 0.464 nan 8.250 nan 0.000 0.440 409 L N 0.795 122.026 121.223 0.013 0.000 2.081 409 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 409 L C 2.624 179.468 176.870 -0.043 0.000 1.080 409 L CA 1.227 56.076 54.840 0.016 0.000 0.754 409 L CB -0.710 41.334 42.059 -0.025 0.000 0.893 409 L HN 0.239 nan 8.230 nan 0.000 0.433 410 A N -0.879 121.771 122.820 -0.283 0.000 1.929 410 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 410 A C 2.175 179.784 177.584 0.042 0.000 1.176 410 A CA 1.058 52.903 52.037 -0.320 0.000 0.628 410 A CB -0.739 18.005 19.000 -0.427 0.000 0.816 410 A HN 0.459 nan 8.150 nan 0.000 0.444 411 Y N 0.438 120.709 120.300 -0.048 0.000 2.352 411 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 411 Y C 2.098 178.010 175.900 0.021 0.000 1.136 411 Y CA 1.669 59.767 58.100 -0.003 0.000 1.227 411 Y CB -0.336 38.127 38.460 0.007 0.000 0.991 411 Y HN 0.287 nan 8.280 nan 0.000 0.545 412 M N -0.836 118.764 119.600 0.000 0.000 2.319 412 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 412 M C 2.088 178.356 176.300 -0.052 0.000 1.068 412 M CA 1.457 56.712 55.300 -0.075 0.000 1.118 412 M CB -0.109 32.540 32.600 0.082 0.000 1.395 412 M HN 0.070 nan 8.290 nan 0.000 0.435 413 R N 0.138 120.678 120.500 0.066 0.000 2.128 413 R HA 0.109 4.449 4.340 -0.000 0.000 0.211 413 R C 1.751 178.076 176.300 0.041 0.000 1.067 413 R CA 1.554 57.717 56.100 0.106 0.000 1.010 413 R CB -0.235 30.256 30.300 0.320 0.000 0.922 413 R HN 0.105 nan 8.270 nan 0.000 0.457 414 S N -0.895 114.828 115.700 0.040 0.000 2.444 414 S HA 0.209 4.679 4.470 -0.000 0.000 0.223 414 S C 1.767 176.337 174.600 -0.051 0.000 1.054 414 S CA 0.446 58.660 58.200 0.023 0.000 0.947 414 S CB -0.338 62.908 63.200 0.077 0.000 0.850 414 S HN 0.521 nan 8.310 nan 0.000 0.527 415 G N 2.344 111.071 108.800 -0.122 0.000 2.453 415 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 415 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 415 G C 1.192 175.865 174.900 -0.379 0.000 1.201 415 G CA 0.758 45.688 45.100 -0.282 0.000 0.784 415 G HN 0.415 nan 8.290 nan 0.000 0.545 416 L N 0.280 121.194 121.223 -0.514 0.000 2.477 416 L HA 0.291 4.631 4.340 -0.000 0.000 0.220 416 L C 1.624 178.321 176.870 -0.289 0.000 1.106 416 L CA 0.385 54.963 54.840 -0.436 0.000 0.851 416 L CB -0.550 41.141 42.059 -0.613 0.000 0.994 416 L HN 0.393 nan 8.230 nan 0.000 0.462 417 G N 1.033 109.714 108.800 -0.198 0.000 2.417 417 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.291 417 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.291 417 G C -0.113 174.726 174.900 -0.103 0.000 1.094 417 G CA -0.257 44.772 45.100 -0.118 0.000 1.146 417 G HN 0.285 nan 8.290 nan 0.000 0.519 418 C N 0.577 119.834 119.300 -0.073 0.000 2.398 418 C HA 0.527 4.987 4.460 -0.000 0.000 0.364 418 C C 1.556 176.528 174.990 -0.030 0.000 1.219 418 C CA -0.382 58.616 59.018 -0.033 0.000 2.312 418 C CB 1.203 28.956 27.740 0.022 0.000 2.428 418 C HN 0.689 nan 8.230 nan 0.000 0.564 419 D N 0.354 120.730 120.400 -0.041 0.000 2.259 419 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 419 D C 0.103 176.350 176.300 -0.088 0.000 0.961 419 D CA 1.282 55.229 54.000 -0.087 0.000 0.878 419 D CB 0.276 40.998 40.800 -0.130 0.000 1.009 419 D HN 0.321 nan 8.370 nan 0.000 0.490 420 V N 2.370 122.270 119.914 -0.023 0.000 2.604 420 V HA 0.327 4.447 4.120 -0.000 0.000 0.305 420 V C -0.242 175.945 176.094 0.153 0.000 1.043 420 V CA -0.770 61.557 62.300 0.045 0.000 0.888 420 V CB 2.785 34.681 31.823 0.123 0.000 0.995 420 V HN -0.045 nan 8.190 nan 0.000 0.429 421 I N 5.020 125.688 120.570 0.163 0.000 2.530 421 I HA 0.537 4.707 4.170 -0.000 0.000 0.297 421 I C -0.609 175.635 176.117 0.211 0.000 1.011 421 I CA -0.638 60.778 61.300 0.193 0.000 1.107 421 I CB 2.149 40.267 38.000 0.197 0.000 1.285 421 I HN 0.369 nan 8.210 nan 0.000 0.436 422 I N 6.331 127.021 120.570 0.201 0.000 2.418 422 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 422 I C -0.683 175.519 176.117 0.141 0.000 1.008 422 I CA -0.738 60.667 61.300 0.176 0.000 1.104 422 I CB 1.946 40.042 38.000 0.160 0.000 1.264 422 I HN 0.248 nan 8.210 nan 0.000 0.438 423 L N 6.843 128.139 121.223 0.123 0.000 2.295 423 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 423 L C -0.423 176.503 176.870 0.094 0.000 1.018 423 L CA -0.123 54.775 54.840 0.097 0.000 0.841 423 L CB 0.855 42.966 42.059 0.086 0.000 1.218 423 L HN 0.412 nan 8.230 nan 0.000 0.424 424 D N 4.740 125.202 120.400 0.102 0.000 2.277 424 D HA 0.224 4.864 4.640 -0.000 0.000 0.249 424 D C -0.344 176.074 176.300 0.197 0.000 1.134 424 D CA 0.723 54.793 54.000 0.117 0.000 0.863 424 D CB 0.263 41.133 40.800 0.118 0.000 1.143 424 D HN 0.617 nan 8.370 nan 0.000 0.458 425 H N 3.241 122.321 119.070 0.017 0.000 3.779 425 H HA -0.195 4.361 4.556 -0.000 0.000 0.326 425 H C -1.060 174.300 175.328 0.053 0.000 0.891 425 H CA 0.118 56.197 56.048 0.051 0.000 0.974 425 H CB -0.955 28.893 29.762 0.143 0.000 1.425 425 H HN 0.589 nan 8.280 nan 0.000 0.346 426 I N 4.867 125.575 120.570 0.229 0.000 2.325 426 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 426 I C 0.021 176.266 176.117 0.212 0.000 1.128 426 I CA 0.491 61.900 61.300 0.182 0.000 1.261 426 I CB -0.087 37.963 38.000 0.083 0.000 1.529 426 I HN 0.476 nan 8.210 nan 0.000 0.557 427 S N 4.502 120.418 115.700 0.359 0.000 2.699 427 S HA 0.316 4.786 4.470 -0.000 0.000 0.277 427 S C 0.650 175.352 174.600 0.170 0.000 1.062 427 S CA -0.216 58.151 58.200 0.279 0.000 1.116 427 S CB 0.304 63.759 63.200 0.426 0.000 0.977 427 S HN 0.401 nan 8.310 nan 0.000 0.498 428 I N 4.736 125.364 120.570 0.096 0.000 2.624 428 I HA 0.003 4.173 4.170 -0.000 0.000 0.307 428 I C 1.611 177.713 176.117 -0.025 0.000 1.191 428 I CA -0.264 60.992 61.300 -0.073 0.000 1.708 428 I CB -0.116 37.746 38.000 -0.229 0.000 1.521 428 I HN 0.159 nan 8.210 nan 0.000 0.805 429 V N 3.883 123.795 119.914 -0.004 0.000 2.251 429 V HA -0.027 4.093 4.120 -0.000 0.000 0.237 429 V C 1.203 177.283 176.094 -0.023 0.000 1.040 429 V CA 0.346 62.643 62.300 -0.005 0.000 1.005 429 V CB -0.526 31.302 31.823 0.009 0.000 0.645 429 V HN 0.433 nan 8.190 nan 0.000 0.458 430 V N 0.691 120.590 119.914 -0.025 0.000 6.104 430 V HA -0.112 4.008 4.120 -0.000 0.000 0.260 430 V C -0.037 176.045 176.094 -0.020 0.000 0.610 430 V CA 1.053 63.336 62.300 -0.028 0.000 0.645 430 V CB -2.439 29.360 31.823 -0.040 0.000 0.494 430 V HN 1.169 nan 8.190 nan 0.000 0.545 431 S N 1.228 116.921 115.700 -0.013 0.000 2.547 431 S HA 0.789 5.259 4.470 -0.000 0.000 0.270 431 S C 0.393 174.989 174.600 -0.006 0.000 1.150 431 S CA 0.348 58.543 58.200 -0.010 0.000 0.850 431 S CB 2.072 65.267 63.200 -0.008 0.000 1.118 431 S HN 2.351 nan 8.310 nan 0.000 0.461 432 A N 2.814 125.631 122.820 -0.005 0.000 1.775 432 A HA -0.030 4.290 4.320 -0.000 0.000 0.240 432 A C 0.592 178.174 177.584 -0.003 0.000 1.191 432 A CA 1.103 53.138 52.037 -0.004 0.000 0.763 432 A CB -2.136 16.862 19.000 -0.002 0.000 1.139 432 A HN 1.756 nan 8.150 nan 0.000 0.305 433 S N 0.636 116.333 115.700 -0.005 0.000 2.564 433 S HA 0.621 5.091 4.470 -0.000 0.000 0.278 433 S C 1.294 175.892 174.600 -0.003 0.000 1.333 433 S CA 0.275 58.472 58.200 -0.004 0.000 1.048 433 S CB 1.617 64.813 63.200 -0.007 0.000 0.900 433 S HN 2.317 nan 8.310 nan 0.000 0.505 434 G N 1.673 110.471 108.800 -0.002 0.000 2.425 434 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.177 434 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.177 434 G C -0.555 174.344 174.900 -0.001 0.000 0.999 434 G CA -0.573 44.526 45.100 -0.002 0.000 0.723 434 G HN 0.705 nan 8.290 nan 0.000 0.491 435 E N 2.325 122.525 120.200 0.000 0.000 2.073 435 E HA 0.506 4.856 4.350 -0.000 0.000 0.269 435 E C 0.763 177.364 176.600 0.002 0.000 0.917 435 E CA 0.074 56.475 56.400 0.001 0.000 0.757 435 E CB 1.486 31.188 29.700 0.002 0.000 1.111 435 E HN 0.521 nan 8.360 nan 0.000 0.410 436 S N 3.196 118.897 115.700 0.002 0.000 2.516 436 S HA -0.180 4.290 4.470 -0.000 0.000 0.276 436 S C 0.137 174.740 174.600 0.004 0.000 1.339 436 S CA -0.331 57.870 58.200 0.002 0.000 1.013 436 S CB 0.173 63.374 63.200 0.002 0.000 0.820 436 S HN 0.579 nan 8.310 nan 0.000 0.512 437 D N 1.430 121.833 120.400 0.004 0.000 4.755 437 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 437 D C 0.559 176.864 176.300 0.008 0.000 1.031 437 D CA 1.150 55.154 54.000 0.006 0.000 1.058 437 D CB -0.480 40.323 40.800 0.006 0.000 0.992 437 D HN 0.748 nan 8.370 nan 0.000 0.549 438 E N 1.870 122.075 120.200 0.010 0.000 2.527 438 E HA -0.173 4.177 4.350 -0.000 0.000 0.204 438 E C 1.446 178.056 176.600 0.016 0.000 1.132 438 E CA 0.219 56.627 56.400 0.013 0.000 0.905 438 E CB 0.088 29.797 29.700 0.015 0.000 0.875 438 E HN 0.423 nan 8.360 nan 0.000 0.548 439 R N 0.601 121.110 120.500 0.014 0.000 2.237 439 R HA -0.052 4.288 4.340 -0.000 0.000 0.219 439 R C 2.132 178.441 176.300 0.015 0.000 1.080 439 R CA 0.618 56.727 56.100 0.015 0.000 0.995 439 R CB 0.064 30.371 30.300 0.012 0.000 0.875 439 R HN -0.076 nan 8.270 nan 0.000 0.462 440 K N 0.392 120.800 120.400 0.014 0.000 2.202 440 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 440 K C 1.917 178.527 176.600 0.016 0.000 1.051 440 K CA 0.662 56.957 56.287 0.014 0.000 0.977 440 K CB 0.211 32.717 32.500 0.011 0.000 0.792 440 K HN -0.004 nan 8.250 nan 0.000 0.469 441 M N 0.974 120.583 119.600 0.015 0.000 2.110 441 M HA -0.221 4.259 4.480 -0.000 0.000 0.257 441 M C 2.367 178.680 176.300 0.022 0.000 1.071 441 M CA 1.394 56.704 55.300 0.016 0.000 1.096 441 M CB -1.363 31.246 32.600 0.015 0.000 1.300 441 M HN 0.096 nan 8.290 nan 0.000 0.411 442 I N 1.230 121.815 120.570 0.026 0.000 2.151 442 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 442 I C 1.865 177.999 176.117 0.029 0.000 1.080 442 I CA 1.968 63.287 61.300 0.032 0.000 1.339 442 I CB -0.509 37.511 38.000 0.034 0.000 1.039 442 I HN 0.251 nan 8.210 nan 0.000 0.409 443 D N 0.302 120.716 120.400 0.024 0.000 2.084 443 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 443 D C 2.011 178.326 176.300 0.024 0.000 0.990 443 D CA 1.376 55.389 54.000 0.023 0.000 0.826 443 D CB -0.795 40.016 40.800 0.018 0.000 0.971 443 D HN 0.422 nan 8.370 nan 0.000 0.453 444 N N 0.767 119.480 118.700 0.022 0.000 2.043 444 N HA -0.147 4.593 4.740 -0.000 0.000 0.193 444 N C 2.017 177.544 175.510 0.028 0.000 1.037 444 N CA 0.644 53.708 53.050 0.022 0.000 0.851 444 N CB -0.369 38.129 38.487 0.017 0.000 1.027 444 N HN 0.089 nan 8.380 nan 0.000 0.422 445 L N 1.292 122.532 121.223 0.028 0.000 2.013 445 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 445 L C 2.335 179.232 176.870 0.045 0.000 1.073 445 L CA 1.624 56.483 54.840 0.033 0.000 0.753 445 L CB -0.791 41.287 42.059 0.031 0.000 0.890 445 L HN 0.203 nan 8.230 nan 0.000 0.432 446 M N -0.573 119.053 119.600 0.043 0.000 2.202 446 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 446 M C 2.187 178.518 176.300 0.051 0.000 1.063 446 M CA 2.139 57.467 55.300 0.047 0.000 1.097 446 M CB -1.252 31.371 32.600 0.038 0.000 1.382 446 M HN 0.679 nan 8.290 nan 0.000 0.413 447 T N -2.287 112.295 114.554 0.046 0.000 2.770 447 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 447 T C 1.891 176.629 174.700 0.063 0.000 1.039 447 T CA 0.969 63.097 62.100 0.047 0.000 1.142 447 T CB -0.289 68.601 68.868 0.037 0.000 0.868 447 T HN 0.299 nan 8.240 nan 0.000 0.435 448 K N 0.884 121.323 120.400 0.065 0.000 2.063 448 K HA 0.065 4.385 4.320 -0.000 0.000 0.208 448 K C 2.329 179.013 176.600 0.141 0.000 1.048 448 K CA 1.303 57.641 56.287 0.085 0.000 0.928 448 K CB -0.479 32.058 32.500 0.060 0.000 0.713 448 K HN 0.332 nan 8.250 nan 0.000 0.442 449 L N 0.586 121.887 121.223 0.130 0.000 2.056 449 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 449 L C 2.408 179.353 176.870 0.125 0.000 1.078 449 L CA 1.040 55.983 54.840 0.171 0.000 0.749 449 L CB -0.271 41.862 42.059 0.123 0.000 0.901 449 L HN 0.063 nan 8.230 nan 0.000 0.433 450 K N 0.481 120.929 120.400 0.081 0.000 2.228 450 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 450 K C 1.764 178.389 176.600 0.041 0.000 1.051 450 K CA 1.147 57.462 56.287 0.046 0.000 0.960 450 K CB -0.434 32.092 32.500 0.042 0.000 0.743 450 K HN 0.189 nan 8.250 nan 0.000 0.458 451 G N 0.423 109.269 108.800 0.077 0.000 2.556 451 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 451 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 451 G C 1.361 176.323 174.900 0.103 0.000 1.258 451 G CA 0.682 45.832 45.100 0.083 0.000 0.811 451 G HN 0.378 nan 8.290 nan 0.000 0.557 452 F N 2.898 122.861 119.950 0.021 0.000 2.111 452 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 452 F C 2.655 178.467 175.800 0.021 0.000 1.088 452 F CA 1.491 59.504 58.000 0.021 0.000 1.243 452 F CB -0.674 38.340 39.000 0.024 0.000 0.996 452 F HN 0.235 nan 8.300 nan 0.000 0.483 453 A N 0.138 122.715 122.820 -0.406 0.000 1.908 453 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 453 A C 2.390 179.798 177.584 -0.293 0.000 1.181 453 A CA 2.023 53.762 52.037 -0.496 0.000 0.627 453 A CB -0.880 17.989 19.000 -0.217 0.000 0.818 453 A HN 0.545 nan 8.150 nan 0.000 0.445 454 K N 0.080 120.394 120.400 -0.144 0.000 2.062 454 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 454 K C 2.153 178.711 176.600 -0.071 0.000 1.051 454 K CA 1.534 57.772 56.287 -0.082 0.000 0.941 454 K CB -0.156 32.326 32.500 -0.031 0.000 0.719 454 K HN 0.585 nan 8.250 nan 0.000 0.440 455 S N -0.469 115.204 115.700 -0.045 0.000 2.481 455 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 455 S C 1.718 176.311 174.600 -0.012 0.000 0.996 455 S CA 1.264 59.460 58.200 -0.006 0.000 0.942 455 S CB -0.196 63.032 63.200 0.047 0.000 0.768 455 S HN 0.509 nan 8.310 nan 0.000 0.520 456 T N -3.256 111.251 114.554 -0.079 0.000 3.000 456 T HA 0.520 4.870 4.350 -0.000 0.000 0.248 456 T C 1.626 176.262 174.700 -0.106 0.000 1.034 456 T CA 0.553 62.614 62.100 -0.065 0.000 1.060 456 T CB -0.244 68.579 68.868 -0.075 0.000 0.983 456 T HN 1.099 nan 8.240 nan 0.000 0.482 457 G N 1.059 109.766 108.800 -0.155 0.000 2.132 457 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.234 457 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.234 457 G C 0.068 174.876 174.900 -0.152 0.000 0.989 457 G CA 0.035 45.058 45.100 -0.129 0.000 0.676 457 G HN 0.902 nan 8.290 nan 0.000 0.522 458 V N 1.028 120.808 119.914 -0.224 0.000 2.546 458 V HA 0.570 4.690 4.120 -0.000 0.000 0.284 458 V C 1.070 177.059 176.094 -0.174 0.000 1.050 458 V CA -0.404 61.778 62.300 -0.196 0.000 0.981 458 V CB 1.548 33.238 31.823 -0.222 0.000 0.990 458 V HN 0.570 nan 8.190 nan 0.000 0.474 459 V N 7.983 127.817 119.914 -0.134 0.000 2.529 459 V HA 0.136 4.256 4.120 -0.000 0.000 0.292 459 V C 0.100 176.181 176.094 -0.022 0.000 1.028 459 V CA 0.045 62.282 62.300 -0.105 0.000 1.074 459 V CB 0.756 32.462 31.823 -0.194 0.000 0.958 459 V HN 0.668 nan 8.190 nan 0.000 0.481 460 L N 7.121 128.352 121.223 0.015 0.000 2.342 460 L HA 0.577 4.917 4.340 -0.000 0.000 0.276 460 L C -0.387 176.566 176.870 0.138 0.000 0.997 460 L CA 0.111 54.994 54.840 0.072 0.000 0.838 460 L CB 1.710 43.785 42.059 0.026 0.000 1.224 460 L HN 0.457 nan 8.230 nan 0.000 0.416 461 V N 5.763 125.795 119.914 0.196 0.000 2.394 461 V HA 0.622 4.742 4.120 -0.000 0.000 0.282 461 V C -0.204 175.979 176.094 0.148 0.000 1.031 461 V CA -0.611 61.818 62.300 0.215 0.000 0.881 461 V CB 1.597 33.602 31.823 0.303 0.000 0.982 461 V HN 0.490 nan 8.190 nan 0.000 0.451 462 V N 5.891 125.870 119.914 0.109 0.000 2.823 462 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 462 V C -0.370 175.738 176.094 0.024 0.000 1.072 462 V CA -0.580 61.763 62.300 0.071 0.000 0.937 462 V CB 2.335 34.196 31.823 0.064 0.000 1.013 462 V HN 0.685 nan 8.190 nan 0.000 0.430 463 I N 3.972 124.541 120.570 -0.002 0.000 2.378 463 I HA 0.594 4.764 4.170 -0.000 0.000 0.291 463 I C -0.187 175.836 176.117 -0.157 0.000 0.992 463 I CA -0.342 60.905 61.300 -0.090 0.000 1.154 463 I CB 1.477 39.422 38.000 -0.092 0.000 1.315 463 I HN 0.860 nan 8.210 nan 0.000 0.448 464 C N 4.173 123.338 119.300 -0.226 0.000 2.889 464 C HA 0.634 5.094 4.460 -0.000 0.000 0.307 464 C C -0.058 174.707 174.990 -0.375 0.000 1.251 464 C CA -0.675 58.199 59.018 -0.241 0.000 1.593 464 C CB 1.823 29.509 27.740 -0.089 0.000 2.104 464 C HN 0.709 nan 8.230 nan 0.000 0.476 465 H N 0.126 119.095 119.070 -0.169 0.000 2.497 465 H HA 0.637 5.193 4.556 -0.000 0.000 0.348 465 H C -0.570 174.723 175.328 -0.059 0.000 1.335 465 H CA -0.151 55.817 56.048 -0.134 0.000 1.395 465 H CB 1.109 30.769 29.762 -0.171 0.000 1.658 465 H HN 0.593 nan 8.280 nan 0.000 0.613 466 L N 0.923 122.230 121.223 0.140 0.000 2.331 466 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 466 L C 0.373 177.316 176.870 0.121 0.000 1.022 466 L CA -0.782 54.142 54.840 0.140 0.000 0.812 466 L CB 1.538 43.753 42.059 0.261 0.000 1.257 466 L HN 0.343 nan 8.230 nan 0.000 0.435 467 K N 1.143 121.590 120.400 0.079 0.000 2.286 467 K HA 0.058 4.378 4.320 -0.000 0.000 0.256 467 K C -0.069 176.525 176.600 -0.010 0.000 0.999 467 K CA -0.304 56.001 56.287 0.028 0.000 0.908 467 K CB 0.263 32.772 32.500 0.014 0.000 0.981 467 K HN 0.388 nan 8.250 nan 0.000 0.500 468 N N 2.728 121.404 118.700 -0.039 0.000 2.500 468 N HA 0.078 4.818 4.740 -0.000 0.000 0.236 468 N C -1.597 173.852 175.510 -0.102 0.000 1.022 468 N CA -1.551 51.446 53.050 -0.087 0.000 0.935 468 N CB 0.880 39.332 38.487 -0.057 0.000 1.147 468 N HN 0.438 nan 8.380 nan 0.000 0.512 469 P HA -0.170 nan 4.420 nan 0.000 0.217 469 P C -0.290 176.960 177.300 -0.082 0.000 1.162 469 P CA 1.098 64.124 63.100 -0.123 0.000 0.901 469 P CB 0.097 31.689 31.700 -0.180 0.000 0.793 470 D N -0.425 119.924 120.400 -0.085 0.000 2.740 470 D HA -0.143 4.497 4.640 -0.000 0.000 0.231 470 D C 0.274 176.549 176.300 -0.042 0.000 1.194 470 D CA 1.025 54.991 54.000 -0.055 0.000 0.673 470 D CB -0.849 39.924 40.800 -0.044 0.000 0.995 470 D HN 0.200 nan 8.370 nan 0.000 0.411 471 K N 0.464 120.838 120.400 -0.044 0.000 3.395 471 K HA 0.458 4.778 4.320 -0.000 0.000 0.175 471 K C -0.071 176.511 176.600 -0.029 0.000 1.218 471 K CA 0.353 56.621 56.287 -0.031 0.000 0.720 471 K CB -0.286 32.197 32.500 -0.028 0.000 1.015 471 K HN 0.445 nan 8.250 nan 0.000 0.513 472 G N 1.666 110.449 108.800 -0.028 0.000 2.334 472 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.315 472 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.315 472 G C -1.722 173.163 174.900 -0.026 0.000 1.284 472 G CA -1.008 44.079 45.100 -0.022 0.000 0.985 472 G HN 0.033 nan 8.290 nan 0.000 0.504 473 K N 0.476 120.867 120.400 -0.016 0.000 2.297 473 K HA 0.699 5.019 4.320 -0.000 0.000 0.286 473 K C 0.367 176.956 176.600 -0.019 0.000 1.053 473 K CA 0.306 56.585 56.287 -0.012 0.000 0.940 473 K CB 1.161 33.662 32.500 0.002 0.000 1.019 473 K HN 1.214 nan 8.250 nan 0.000 0.475 474 A N 2.296 125.095 122.820 -0.034 0.000 2.340 474 A HA 0.385 4.705 4.320 -0.000 0.000 0.331 474 A C 0.573 178.172 177.584 0.026 0.000 1.140 474 A CA -0.532 51.465 52.037 -0.066 0.000 0.801 474 A CB 0.148 19.048 19.000 -0.167 0.000 1.234 474 A HN 0.962 nan 8.150 nan 0.000 0.469 475 H N 0.456 119.519 119.070 -0.011 0.000 1.513 475 H HA -0.300 4.256 4.556 -0.000 0.000 0.102 475 H C 1.246 176.563 175.328 -0.018 0.000 1.267 475 H CA 2.064 58.102 56.048 -0.016 0.000 1.872 475 H CB -0.066 29.686 29.762 -0.017 0.000 2.228 475 H HN 0.811 nan 8.280 nan 0.000 0.947 476 E N 1.208 121.484 120.200 0.127 0.000 2.472 476 E HA -0.098 4.252 4.350 -0.000 0.000 0.200 476 E C 0.790 177.411 176.600 0.034 0.000 1.046 476 E CA 0.999 57.431 56.400 0.054 0.000 0.871 476 E CB -0.103 29.617 29.700 0.034 0.000 0.806 476 E HN 0.736 nan 8.360 nan 0.000 0.533 477 E N 0.199 120.425 120.200 0.043 0.000 2.583 477 E HA 0.360 4.710 4.350 -0.000 0.000 0.213 477 E C 0.769 177.390 176.600 0.034 0.000 0.989 477 E CA 0.164 56.581 56.400 0.029 0.000 0.991 477 E CB 1.096 30.809 29.700 0.021 0.000 1.040 477 E HN 0.248 nan 8.360 nan 0.000 0.481 478 G N 2.584 111.411 108.800 0.046 0.000 2.178 478 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.147 478 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.147 478 G C -1.061 173.880 174.900 0.069 0.000 1.245 478 G CA -0.564 44.564 45.100 0.046 0.000 1.275 478 G HN 0.236 nan 8.290 nan 0.000 0.491 479 R N 0.354 120.893 120.500 0.067 0.000 1.795 479 R HA -0.116 4.224 4.340 -0.000 0.000 0.370 479 R C -2.411 173.942 176.300 0.089 0.000 1.246 479 R CA 0.870 57.021 56.100 0.086 0.000 1.151 479 R CB -1.181 29.189 30.300 0.118 0.000 3.310 479 R HN 0.573 nan 8.270 nan 0.000 0.486 480 P HA 0.077 nan 4.420 nan 0.000 0.274 480 P C -0.328 176.990 177.300 0.029 0.000 1.260 480 P CA -0.456 62.651 63.100 0.012 0.000 0.793 480 P CB 0.759 32.461 31.700 0.003 0.000 1.048 481 V N 0.055 119.949 119.914 -0.033 0.000 2.435 481 V HA 0.477 4.597 4.120 -0.000 0.000 0.290 481 V C -0.013 176.075 176.094 -0.009 0.000 1.030 481 V CA -0.290 62.002 62.300 -0.013 0.000 0.881 481 V CB 1.067 32.804 31.823 -0.143 0.000 0.983 481 V HN 0.809 nan 8.190 nan 0.000 0.445 482 S N 5.981 121.694 115.700 0.022 0.000 2.690 482 S HA 0.503 4.973 4.470 -0.000 0.000 0.291 482 S C 1.099 175.701 174.600 0.003 0.000 1.138 482 S CA -0.652 57.553 58.200 0.007 0.000 1.013 482 S CB 1.374 64.583 63.200 0.015 0.000 1.053 482 S HN 0.732 nan 8.310 nan 0.000 0.539 483 I N 1.218 121.786 120.570 -0.003 0.000 2.315 483 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 483 I C 2.805 178.925 176.117 0.005 0.000 1.125 483 I CA 1.721 63.019 61.300 -0.003 0.000 1.392 483 I CB -1.273 36.726 38.000 -0.001 0.000 1.065 483 I HN 0.940 nan 8.210 nan 0.000 0.424 484 T N -1.733 112.827 114.554 0.010 0.000 2.708 484 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 484 T C 1.413 176.126 174.700 0.021 0.000 1.037 484 T CA 1.399 63.507 62.100 0.013 0.000 1.146 484 T CB -0.628 68.247 68.868 0.012 0.000 0.865 484 T HN 0.197 nan 8.240 nan 0.000 0.435 485 D N 1.391 121.812 120.400 0.035 0.000 2.417 485 D HA 0.034 4.674 4.640 -0.000 0.000 0.225 485 D C 0.366 176.700 176.300 0.057 0.000 0.983 485 D CA 0.295 54.331 54.000 0.060 0.000 0.949 485 D CB -0.636 40.240 40.800 0.128 0.000 0.879 485 D HN 0.453 nan 8.370 nan 0.000 0.520 486 L N 1.675 122.915 121.223 0.028 0.000 2.385 486 L HA 0.067 4.407 4.340 -0.000 0.000 0.281 486 L C 1.180 178.063 176.870 0.021 0.000 1.106 486 L CA -0.310 54.540 54.840 0.017 0.000 0.856 486 L CB 0.415 42.474 42.059 -0.000 0.000 1.186 486 L HN -0.128 nan 8.230 nan 0.000 0.453 487 R N 2.429 122.948 120.500 0.031 0.000 2.767 487 R HA 0.025 4.365 4.340 -0.000 0.000 0.264 487 R C 0.427 176.742 176.300 0.025 0.000 0.987 487 R CA 1.138 57.257 56.100 0.033 0.000 1.114 487 R CB 0.201 30.529 30.300 0.047 0.000 0.976 487 R HN 0.892 nan 8.270 nan 0.000 0.437 488 G N 1.290 110.106 108.800 0.026 0.000 3.277 488 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.684 488 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.684 488 G C -0.298 174.613 174.900 0.018 0.000 0.923 488 G CA -0.098 45.016 45.100 0.024 0.000 0.779 488 G HN 0.549 nan 8.290 nan 0.000 0.508 489 S N 1.596 117.306 115.700 0.016 0.000 2.965 489 S HA 0.301 4.771 4.470 -0.000 0.000 0.322 489 S C 1.887 176.495 174.600 0.013 0.000 1.010 489 S CA 0.878 59.086 58.200 0.013 0.000 1.797 489 S CB -0.046 63.161 63.200 0.012 0.000 1.410 489 S HN 2.259 nan 8.310 nan 0.000 0.640 490 G N 2.395 111.202 108.800 0.012 0.000 2.113 490 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.259 490 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.259 490 G C 0.905 175.812 174.900 0.012 0.000 0.734 490 G CA 0.378 45.485 45.100 0.011 0.000 0.919 490 G HN 0.870 nan 8.290 nan 0.000 0.431 491 A N -0.155 122.674 122.820 0.015 0.000 2.044 491 A HA 0.312 4.632 4.320 -0.000 0.000 0.213 491 A C 2.189 179.785 177.584 0.019 0.000 1.169 491 A CA 1.312 53.358 52.037 0.016 0.000 0.724 491 A CB -0.003 19.008 19.000 0.018 0.000 0.840 491 A HN 0.862 nan 8.150 nan 0.000 0.463 492 L N -0.373 120.862 121.223 0.019 0.000 2.395 492 L HA 0.121 4.461 4.340 -0.000 0.000 0.218 492 L C 1.896 178.777 176.870 0.017 0.000 1.130 492 L CA 1.529 56.381 54.840 0.020 0.000 0.826 492 L CB -1.100 40.969 42.059 0.018 0.000 0.941 492 L HN 0.498 nan 8.230 nan 0.000 0.451 493 R N -0.539 119.969 120.500 0.013 0.000 2.313 493 R HA 0.086 4.426 4.340 -0.000 0.000 0.199 493 R C 1.378 177.687 176.300 0.016 0.000 0.958 493 R CA 0.565 56.672 56.100 0.011 0.000 1.047 493 R CB -0.231 30.074 30.300 0.007 0.000 0.955 493 R HN 0.528 nan 8.270 nan 0.000 0.481 494 Q N -0.109 119.702 119.800 0.018 0.000 2.622 494 Q HA 0.157 4.497 4.340 -0.000 0.000 0.208 494 Q C 1.654 177.669 176.000 0.026 0.000 0.911 494 Q CA -0.213 55.602 55.803 0.020 0.000 0.893 494 Q CB 0.190 28.938 28.738 0.016 0.000 1.124 494 Q HN 0.123 nan 8.270 nan 0.000 0.634 495 L N 1.632 122.872 121.223 0.027 0.000 2.131 495 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 495 L C 1.418 178.311 176.870 0.038 0.000 1.092 495 L CA 1.148 56.008 54.840 0.033 0.000 0.759 495 L CB -1.309 40.771 42.059 0.034 0.000 0.903 495 L HN 0.159 nan 8.230 nan 0.000 0.435 496 S N -0.668 115.054 115.700 0.037 0.000 2.548 496 S HA 0.091 4.561 4.470 -0.000 0.000 0.277 496 S C 0.663 175.294 174.600 0.051 0.000 1.315 496 S CA -0.482 57.744 58.200 0.044 0.000 1.050 496 S CB 1.283 64.505 63.200 0.037 0.000 0.918 496 S HN 0.203 nan 8.310 nan 0.000 0.497 497 D N 1.824 122.263 120.400 0.066 0.000 2.216 497 D HA 0.149 4.789 4.640 -0.000 0.000 0.208 497 D C 0.279 176.633 176.300 0.090 0.000 0.960 497 D CA 0.958 55.006 54.000 0.081 0.000 0.861 497 D CB 0.138 40.996 40.800 0.097 0.000 0.985 497 D HN 0.614 nan 8.370 nan 0.000 0.493 498 T N -0.190 114.421 114.554 0.094 0.000 2.916 498 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 498 T C -0.528 174.201 174.700 0.048 0.000 1.055 498 T CA -0.615 61.539 62.100 0.090 0.000 1.009 498 T CB 2.163 71.120 68.868 0.147 0.000 1.118 498 T HN -0.151 nan 8.240 nan 0.000 0.497 499 I N 2.851 123.425 120.570 0.008 0.000 2.531 499 I HA 0.303 4.473 4.170 -0.000 0.000 0.283 499 I C -1.016 175.040 176.117 -0.103 0.000 1.083 499 I CA -0.811 60.464 61.300 -0.041 0.000 1.071 499 I CB 1.313 39.292 38.000 -0.035 0.000 1.210 499 I HN 0.377 nan 8.210 nan 0.000 0.450 500 I N 4.815 125.282 120.570 -0.173 0.000 2.440 500 I HA 0.673 4.843 4.170 -0.000 0.000 0.294 500 I C 0.480 176.419 176.117 -0.298 0.000 0.995 500 I CA -0.516 60.608 61.300 -0.293 0.000 1.306 500 I CB 1.336 39.040 38.000 -0.493 0.000 1.407 500 I HN 0.534 nan 8.210 nan 0.000 0.501 501 A N 6.794 129.434 122.820 -0.300 0.000 2.398 501 A HA 0.821 5.141 4.320 -0.000 0.000 0.301 501 A C -1.169 176.234 177.584 -0.301 0.000 1.041 501 A CA -0.467 51.404 52.037 -0.275 0.000 0.711 501 A CB 1.328 20.204 19.000 -0.206 0.000 1.240 501 A HN 0.516 nan 8.150 nan 0.000 0.420 502 L N 1.557 122.602 121.223 -0.298 0.000 2.329 502 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 502 L C -0.033 176.709 176.870 -0.213 0.000 1.014 502 L CA 0.138 54.820 54.840 -0.264 0.000 0.814 502 L CB 1.867 43.766 42.059 -0.267 0.000 1.257 502 L HN 0.793 nan 8.230 nan 0.000 0.424 503 E N 2.936 123.035 120.200 -0.169 0.000 2.314 503 E HA 0.786 5.136 4.350 -0.000 0.000 0.272 503 E C -1.186 175.368 176.600 -0.077 0.000 0.884 503 E CA -1.032 55.291 56.400 -0.127 0.000 0.753 503 E CB 2.779 32.416 29.700 -0.106 0.000 1.213 503 E HN 0.521 nan 8.360 nan 0.000 0.432 504 R N 1.266 121.733 120.500 -0.055 0.000 2.579 504 R HA 0.306 4.646 4.340 -0.000 0.000 0.260 504 R C -1.496 174.794 176.300 -0.017 0.000 1.103 504 R CA -0.828 55.253 56.100 -0.031 0.000 0.942 504 R CB 1.033 31.307 30.300 -0.043 0.000 1.251 504 R HN 0.473 nan 8.270 nan 0.000 0.450 505 N N 3.252 121.949 118.700 -0.005 0.000 2.469 505 N HA -0.003 4.737 4.740 -0.000 0.000 0.239 505 N C 0.317 175.824 175.510 -0.005 0.000 1.053 505 N CA -0.392 52.660 53.050 0.003 0.000 0.937 505 N CB 1.133 39.628 38.487 0.012 0.000 1.163 505 N HN 0.803 nan 8.380 nan 0.000 0.509 506 Q N 1.697 121.492 119.800 -0.008 0.000 2.364 506 Q HA -0.159 4.181 4.340 -0.000 0.000 0.209 506 Q C 0.525 176.523 176.000 -0.003 0.000 0.977 506 Q CA 1.027 56.823 55.803 -0.011 0.000 0.885 506 Q CB -0.007 28.721 28.738 -0.017 0.000 0.941 506 Q HN 0.513 nan 8.270 nan 0.000 0.464 507 Q N 0.790 120.591 119.800 0.002 0.000 2.222 507 Q HA 0.245 4.585 4.340 -0.000 0.000 0.206 507 Q C 0.166 176.170 176.000 0.006 0.000 0.877 507 Q CA 0.221 56.026 55.803 0.005 0.000 0.958 507 Q CB 0.753 29.495 28.738 0.006 0.000 1.075 507 Q HN 0.466 nan 8.270 nan 0.000 0.483 508 G N -1.130 107.672 108.800 0.004 0.000 2.857 508 G HA2 0.119 4.079 3.960 -0.000 0.000 0.217 508 G HA3 0.119 4.079 3.960 -0.000 0.000 0.217 508 G C 0.096 174.998 174.900 0.004 0.000 1.357 508 G CA -0.298 44.806 45.100 0.006 0.000 1.033 508 G HN 0.089 nan 8.290 nan 0.000 0.571 509 D N -0.347 120.055 120.400 0.003 0.000 2.271 509 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 509 D C 0.934 177.229 176.300 -0.009 0.000 0.967 509 D CA 0.931 54.932 54.000 0.003 0.000 0.867 509 D CB 0.330 41.136 40.800 0.010 0.000 0.960 509 D HN 0.146 nan 8.370 nan 0.000 0.509 510 M N 0.618 120.202 119.600 -0.028 0.000 2.944 510 M HA 0.214 4.694 4.480 -0.000 0.000 0.235 510 M C -2.208 174.068 176.300 -0.039 0.000 1.188 510 M CA -1.483 53.787 55.300 -0.049 0.000 0.688 510 M CB 2.252 34.779 32.600 -0.123 0.000 1.406 510 M HN -0.292 nan 8.290 nan 0.000 0.479 511 P HA -0.106 nan 4.420 nan 0.000 0.228 511 P C 0.195 177.495 177.300 -0.001 0.000 1.151 511 P CA 1.278 64.372 63.100 -0.009 0.000 0.770 511 P CB -0.055 31.645 31.700 -0.000 0.000 0.786 512 N N -1.744 116.969 118.700 0.022 0.000 2.236 512 N HA 0.064 4.804 4.740 -0.000 0.000 0.196 512 N C 0.127 175.665 175.510 0.048 0.000 1.114 512 N CA -0.109 52.986 53.050 0.074 0.000 0.859 512 N CB -0.588 37.974 38.487 0.125 0.000 0.982 512 N HN 0.054 nan 8.380 nan 0.000 0.493 513 L N 1.478 122.692 121.223 -0.016 0.000 2.313 513 L HA 0.462 4.802 4.340 -0.000 0.000 0.282 513 L C -0.570 176.295 176.870 -0.009 0.000 1.092 513 L CA -0.724 54.084 54.840 -0.054 0.000 0.831 513 L CB 0.884 42.812 42.059 -0.219 0.000 1.159 513 L HN -0.010 nan 8.230 nan 0.000 0.442 514 V N 7.340 127.280 119.914 0.044 0.000 2.531 514 V HA 0.458 4.578 4.120 -0.000 0.000 0.301 514 V C -0.923 175.169 176.094 -0.003 0.000 1.034 514 V CA -0.807 61.503 62.300 0.016 0.000 0.865 514 V CB 1.866 33.683 31.823 -0.010 0.000 0.995 514 V HN 0.813 nan 8.190 nan 0.000 0.424 515 L N 7.479 128.645 121.223 -0.095 0.000 2.292 515 L HA 0.688 5.028 4.340 -0.000 0.000 0.284 515 L C -0.890 175.792 176.870 -0.314 0.000 1.065 515 L CA -0.316 54.298 54.840 -0.378 0.000 0.806 515 L CB 1.650 43.509 42.059 -0.333 0.000 1.175 515 L HN 0.567 nan 8.230 nan 0.000 0.431 516 V N 5.990 125.694 119.914 -0.351 0.000 2.439 516 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 516 V C 0.055 175.992 176.094 -0.262 0.000 1.039 516 V CA -0.542 61.583 62.300 -0.291 0.000 0.913 516 V CB 1.385 33.057 31.823 -0.252 0.000 0.983 516 V HN 0.813 nan 8.190 nan 0.000 0.460 517 R N 3.971 124.332 120.500 -0.232 0.000 2.561 517 R HA 0.595 4.935 4.340 -0.000 0.000 0.297 517 R C -1.719 174.489 176.300 -0.153 0.000 0.969 517 R CA -0.817 55.180 56.100 -0.171 0.000 0.879 517 R CB 1.566 31.780 30.300 -0.144 0.000 1.178 517 R HN 0.562 nan 8.270 nan 0.000 0.445 518 I N 5.488 125.994 120.570 -0.107 0.000 2.325 518 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 518 I C 0.518 176.603 176.117 -0.055 0.000 1.019 518 I CA -0.183 61.069 61.300 -0.080 0.000 1.302 518 I CB 1.479 39.455 38.000 -0.039 0.000 1.401 518 I HN 0.650 nan 8.210 nan 0.000 0.485 519 L N 5.795 126.985 121.223 -0.055 0.000 2.607 519 L HA 0.344 4.684 4.340 -0.000 0.000 0.228 519 L C 0.508 177.370 176.870 -0.013 0.000 1.123 519 L CA 0.345 55.163 54.840 -0.036 0.000 0.890 519 L CB -0.761 41.270 42.059 -0.047 0.000 1.103 519 L HN 0.597 nan 8.230 nan 0.000 0.468 520 K N -1.262 119.137 120.400 -0.002 0.000 2.653 520 K HA 0.288 4.608 4.320 -0.000 0.000 0.274 520 K C -1.955 174.673 176.600 0.046 0.000 0.974 520 K CA -0.485 55.816 56.287 0.022 0.000 0.868 520 K CB 1.106 33.618 32.500 0.021 0.000 1.408 520 K HN -0.213 nan 8.250 nan 0.000 0.397 521 C N 5.559 124.900 119.300 0.069 0.000 3.354 521 C HA 0.310 4.770 4.460 -0.000 0.000 0.314 521 C C 1.341 176.408 174.990 0.128 0.000 1.019 521 C CA -0.604 58.480 59.018 0.109 0.000 1.293 521 C CB -0.003 27.804 27.740 0.111 0.000 1.747 521 C HN 1.112 nan 8.230 nan 0.000 0.580 522 R N 1.280 121.851 120.500 0.120 0.000 2.133 522 R HA -0.195 4.145 4.340 -0.000 0.000 0.245 522 R C 1.667 178.046 176.300 0.131 0.000 1.137 522 R CA 2.498 58.659 56.100 0.102 0.000 0.947 522 R CB -0.383 29.970 30.300 0.087 0.000 0.865 522 R HN 0.710 nan 8.270 nan 0.000 0.437 523 F N 0.875 120.843 119.950 0.030 0.000 2.000 523 F HA -0.252 4.275 4.527 0.000 0.000 0.296 523 F C 2.690 178.503 175.800 0.022 0.000 1.159 523 F CA 2.486 60.498 58.000 0.020 0.000 1.183 523 F CB -0.976 38.033 39.000 0.015 0.000 0.959 523 F HN 0.206 nan 8.300 nan 0.000 0.490 524 T N -1.708 113.102 114.554 0.426 0.000 3.113 524 T HA 0.212 4.562 4.350 -0.000 0.000 0.256 524 T C 1.806 176.596 174.700 0.149 0.000 1.131 524 T CA 0.792 63.051 62.100 0.265 0.000 1.074 524 T CB -0.719 68.245 68.868 0.161 0.000 0.944 524 T HN 0.735 nan 8.240 nan 0.000 0.516 525 G N 1.672 110.549 108.800 0.129 0.000 2.230 525 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.270 525 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.270 525 G C 0.021 174.960 174.900 0.064 0.000 0.987 525 G CA 0.673 45.821 45.100 0.081 0.000 0.664 525 G HN 0.786 nan 8.290 nan 0.000 0.539 526 D N 1.157 121.599 120.400 0.071 0.000 2.336 526 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 526 D C 1.183 177.509 176.300 0.043 0.000 1.213 526 D CA 0.679 54.711 54.000 0.053 0.000 0.870 526 D CB 0.378 41.213 40.800 0.057 0.000 1.076 526 D HN 0.440 nan 8.370 nan 0.000 0.483 527 T N 0.636 115.208 114.554 0.029 0.000 2.780 527 T HA 0.833 5.183 4.350 -0.000 0.000 0.263 527 T C 0.844 175.547 174.700 0.004 0.000 0.993 527 T CA 0.150 62.259 62.100 0.015 0.000 1.010 527 T CB 0.985 69.859 68.868 0.010 0.000 1.642 527 T HN 0.741 nan 8.240 nan 0.000 0.587 528 G N 0.257 109.051 108.800 -0.009 0.000 2.451 528 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.208 528 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.208 528 G C -0.721 174.156 174.900 -0.039 0.000 1.248 528 G CA -0.405 44.686 45.100 -0.016 0.000 0.989 528 G HN 1.010 nan 8.290 nan 0.000 0.559 529 I N 2.364 122.911 120.570 -0.039 0.000 2.352 529 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 529 I C 1.674 177.747 176.117 -0.072 0.000 1.036 529 I CA 0.199 61.450 61.300 -0.081 0.000 1.336 529 I CB 1.345 39.301 38.000 -0.073 0.000 1.407 529 I HN 0.862 nan 8.210 nan 0.000 0.497 530 A N 5.249 128.006 122.820 -0.106 0.000 1.897 530 A HA 0.397 4.717 4.320 -0.000 0.000 0.215 530 A C 1.161 178.714 177.584 -0.051 0.000 1.181 530 A CA 1.337 53.336 52.037 -0.063 0.000 0.620 530 A CB -0.217 18.738 19.000 -0.074 0.000 0.821 530 A HN 0.931 nan 8.150 nan 0.000 0.443 531 G N -3.195 105.512 108.800 -0.155 0.000 2.441 531 G HA2 0.392 4.352 3.960 -0.000 0.000 0.222 531 G HA3 0.392 4.352 3.960 -0.000 0.000 0.222 531 G C -1.406 173.280 174.900 -0.355 0.000 1.254 531 G CA -0.395 44.653 45.100 -0.087 0.000 0.959 531 G HN 0.291 nan 8.290 nan 0.000 0.474 532 Y N -0.524 119.821 120.300 0.075 0.000 2.576 532 Y HA 0.867 5.417 4.550 -0.000 0.000 0.346 532 Y C 0.617 176.550 175.900 0.054 0.000 1.018 532 Y CA -0.813 57.322 58.100 0.059 0.000 1.050 532 Y CB 2.318 40.832 38.460 0.091 0.000 1.280 532 Y HN 0.591 nan 8.280 nan 0.000 0.474 533 M N 0.593 120.302 119.600 0.182 0.000 2.667 533 M HA 0.499 4.979 4.480 -0.000 0.000 0.286 533 M C -1.595 174.780 176.300 0.124 0.000 1.270 533 M CA -0.834 54.552 55.300 0.144 0.000 0.826 533 M CB 3.129 35.811 32.600 0.135 0.000 1.743 533 M HN 0.564 nan 8.290 nan 0.000 0.460 534 E N 0.789 121.063 120.200 0.123 0.000 2.274 534 E HA 0.265 4.615 4.350 -0.000 0.000 0.269 534 E C -1.974 174.721 176.600 0.159 0.000 0.891 534 E CA -0.559 55.908 56.400 0.113 0.000 0.784 534 E CB 2.720 32.461 29.700 0.069 0.000 1.225 534 E HN 0.467 nan 8.360 nan 0.000 0.412 535 Y N 2.723 123.048 120.300 0.040 0.000 2.497 535 Y HA 0.001 4.551 4.550 -0.000 0.000 0.334 535 Y C 0.160 176.092 175.900 0.053 0.000 1.199 535 Y CA 0.497 58.625 58.100 0.048 0.000 1.425 535 Y CB 0.440 38.916 38.460 0.026 0.000 1.291 535 Y HN 0.475 nan 8.280 nan 0.000 0.562 536 N N 5.430 123.874 118.700 -0.427 0.000 2.955 536 N HA 0.115 4.855 4.740 -0.000 0.000 0.242 536 N C 0.446 175.695 175.510 -0.434 0.000 1.123 536 N CA -0.286 52.596 53.050 -0.281 0.000 0.949 536 N CB 0.273 38.674 38.487 -0.142 0.000 1.214 536 N HN 0.710 nan 8.380 nan 0.000 0.504 537 K N 0.405 120.649 120.400 -0.260 0.000 2.374 537 K HA -0.217 4.103 4.320 -0.000 0.000 0.202 537 K C 0.999 177.542 176.600 -0.095 0.000 1.044 537 K CA 1.094 57.317 56.287 -0.107 0.000 0.933 537 K CB 0.217 32.751 32.500 0.056 0.000 0.745 537 K HN 0.567 nan 8.250 nan 0.000 0.474 538 E N -0.520 119.618 120.200 -0.104 0.000 2.045 538 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 538 E C 2.229 178.797 176.600 -0.054 0.000 0.968 538 E CA 1.756 58.122 56.400 -0.057 0.000 0.813 538 E CB -0.269 29.404 29.700 -0.044 0.000 0.780 538 E HN 0.424 nan 8.360 nan 0.000 0.455 539 T N -2.776 111.744 114.554 -0.056 0.000 3.043 539 T HA 0.154 4.504 4.350 -0.000 0.000 0.263 539 T C 1.535 176.283 174.700 0.079 0.000 1.094 539 T CA 1.197 63.336 62.100 0.065 0.000 1.127 539 T CB 0.183 69.117 68.868 0.111 0.000 0.905 539 T HN 0.296 nan 8.240 nan 0.000 0.490 540 G N 0.206 108.878 108.800 -0.213 0.000 2.159 540 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 540 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 540 G C -0.131 174.587 174.900 -0.303 0.000 0.977 540 G CA -0.055 44.805 45.100 -0.401 0.000 0.652 540 G HN 0.556 nan 8.290 nan 0.000 0.531 541 W N -0.989 120.122 121.300 -0.316 0.000 2.213 541 W HA 0.732 5.392 4.660 -0.000 0.000 0.356 541 W C 0.299 176.767 176.519 -0.084 0.000 1.273 541 W CA -0.937 56.318 57.345 -0.151 0.000 1.391 541 W CB 0.503 29.887 29.460 -0.126 0.000 1.187 541 W HN -0.021 nan 8.180 nan 0.000 0.649 542 L N 2.760 124.143 121.223 0.268 0.000 2.360 542 L HA 0.267 4.607 4.340 -0.000 0.000 0.265 542 L C -0.243 176.761 176.870 0.223 0.000 1.066 542 L CA -0.949 54.029 54.840 0.230 0.000 0.929 542 L CB -0.714 41.464 42.059 0.198 0.000 1.306 542 L HN 0.368 nan 8.230 nan 0.000 0.434 543 E N 4.761 125.065 120.200 0.175 0.000 2.366 543 E HA 0.239 4.589 4.350 -0.000 0.000 0.266 543 E C -2.122 174.545 176.600 0.111 0.000 1.051 543 E CA -1.625 54.846 56.400 0.117 0.000 0.884 543 E CB 0.467 30.200 29.700 0.055 0.000 1.006 543 E HN 0.335 nan 8.360 nan 0.000 0.417 544 P HA -0.026 nan 4.420 nan 0.000 0.271 544 P C -0.729 176.631 177.300 0.100 0.000 1.216 544 P CA -0.002 63.161 63.100 0.106 0.000 0.771 544 P CB 1.361 33.117 31.700 0.093 0.000 0.864 545 S N 1.569 117.348 115.700 0.132 0.000 2.739 545 S HA 0.546 5.016 4.470 -0.000 0.000 0.306 545 S C -0.264 174.420 174.600 0.139 0.000 1.115 545 S CA -0.586 57.689 58.200 0.124 0.000 0.985 545 S CB 0.613 63.890 63.200 0.128 0.000 1.133 545 S HN 0.438 nan 8.310 nan 0.000 0.541 546 S N 2.385 118.154 115.700 0.115 0.000 2.426 546 S HA 0.551 5.021 4.470 -0.000 0.000 0.236 546 S C -0.976 173.693 174.600 0.115 0.000 1.368 546 S CA -0.541 57.718 58.200 0.099 0.000 1.154 546 S CB -0.015 63.221 63.200 0.060 0.000 1.037 546 S HN 0.643 nan 8.310 nan 0.000 0.481 547 Y N 1.799 122.038 120.300 -0.102 0.000 2.669 547 Y HA 0.767 5.317 4.550 -0.000 0.000 0.335 547 Y C -1.070 174.635 175.900 -0.325 0.000 1.116 547 Y CA -0.378 57.544 58.100 -0.296 0.000 1.081 547 Y CB 2.207 40.317 38.460 -0.584 0.000 1.297 547 Y HN 0.846 nan 8.280 nan 0.000 0.484 548 S N 0.811 115.825 115.700 -1.145 0.000 2.605 548 S HA 0.551 5.021 4.470 -0.000 0.000 0.324 548 S C -0.925 173.187 174.600 -0.813 0.000 0.978 548 S CA -0.538 57.258 58.200 -0.674 0.000 0.864 548 S CB 0.162 63.193 63.200 -0.282 0.000 1.095 548 S HN 1.190 nan 8.310 nan 0.000 0.460 549 G N 0.000 108.520 108.800 -0.467 0.000 5.446 549 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 549 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 549 G CA 0.000 44.942 45.100 -0.263 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925