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 2pa5_1_B DATA FIRST_RESID 277 DATA SEQUENCE SVHVPGXHAM TIQELVDYVN ARQKQGIYEE YEDIRRENPV GTFHCSMSPG DATA SEQUENCE NLEKNRYGDV PCLDQTRVKL TKRSGHTQTD YINASFMDGY KQKNAYIGTQ DATA SEQUENCE GPLENTYRDF WLMVWEQKVL VIVMTTRFEE GGRRKCGQYW PLEKDSRIRF DATA SEQUENCE GFLTVTNLGV ENMNHYKKTT LEIHNTEERQ KRQVTHFQFL SWXXXXXPSS DATA SEQUENCE AASLIDFLRV VRNQQSLAVS NMXXXXXXXX PEPPIVVHCS AGIGRTGTFC DATA SEQUENCE SLDICLAQLE ELGTLNVFQT VSRMRTQRAF SIQTPEQYYF CYKAILEFAE DATA SEQUENCE KEGMV 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 277 S HA 0.000 nan 4.470 nan 0.000 0.327 277 S C 0.000 174.542 174.600 -0.097 0.000 1.055 277 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 277 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 278 V N 0.977 120.802 119.914 -0.149 0.000 2.809 278 V HA 0.223 4.343 4.120 -0.000 0.000 0.256 278 V C 0.730 176.674 176.094 -0.249 0.000 1.080 278 V CA 1.063 63.228 62.300 -0.224 0.000 1.102 278 V CB -0.878 30.750 31.823 -0.325 0.000 0.705 278 V HN 0.830 nan 8.190 nan 0.000 0.475 279 H N 2.638 121.711 119.070 0.004 0.000 2.872 279 H HA 0.639 5.195 4.556 -0.000 0.000 0.273 279 H C -0.239 175.069 175.328 -0.033 0.000 1.205 279 H CA 0.290 56.361 56.048 0.039 0.000 1.342 279 H CB 0.896 30.720 29.762 0.104 0.000 1.469 279 H HN 0.505 nan 8.280 nan 0.000 0.487 280 V N 1.505 121.470 119.914 0.085 0.000 2.876 280 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 280 V C -2.463 173.704 176.094 0.120 0.000 1.085 280 V CA -2.440 59.864 62.300 0.006 0.000 0.945 280 V CB 2.395 34.194 31.823 -0.039 0.000 1.017 280 V HN 0.335 nan 8.190 nan 0.000 0.428 281 P HA 0.497 nan 4.420 nan 0.000 0.269 281 P C 0.014 177.370 177.300 0.093 0.000 1.209 281 P CA 0.555 63.754 63.100 0.165 0.000 0.776 281 P CB 1.183 32.985 31.700 0.170 0.000 0.876 285 A N 0.794 123.614 122.820 -0.001 0.000 2.425 285 A HA 0.699 5.019 4.320 -0.000 0.000 0.242 285 A C 0.510 178.073 177.584 -0.035 0.000 1.077 285 A CA 0.399 52.426 52.037 -0.016 0.000 0.781 285 A CB 0.052 19.053 19.000 0.002 0.000 1.020 285 A HN 0.689 nan 8.150 nan 0.000 0.494 286 M N 1.174 120.741 119.600 -0.055 0.000 2.530 286 M HA 0.331 4.811 4.480 -0.000 0.000 0.307 286 M C 0.508 176.787 176.300 -0.036 0.000 1.161 286 M CA -0.539 54.732 55.300 -0.049 0.000 0.903 286 M CB 2.507 35.057 32.600 -0.084 0.000 1.711 286 M HN 0.917 nan 8.290 nan 0.000 0.451 287 T N -1.140 113.404 114.554 -0.018 0.000 2.754 287 T HA 0.276 4.626 4.350 -0.000 0.000 0.286 287 T C 1.280 175.976 174.700 -0.006 0.000 0.997 287 T CA -0.813 61.279 62.100 -0.014 0.000 0.982 287 T CB 0.788 69.652 68.868 -0.006 0.000 1.027 287 T HN 0.464 nan 8.240 nan 0.000 0.529 288 I N 0.508 121.074 120.570 -0.006 0.000 2.163 288 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 288 I C 2.710 178.837 176.117 0.017 0.000 1.085 288 I CA 1.593 62.895 61.300 0.004 0.000 1.347 288 I CB -1.552 36.445 38.000 -0.005 0.000 1.044 288 I HN 0.739 nan 8.210 nan 0.000 0.408 289 Q N 1.284 121.091 119.800 0.011 0.000 2.084 289 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 289 Q C 2.081 178.104 176.000 0.037 0.000 0.978 289 Q CA 1.800 57.614 55.803 0.019 0.000 0.844 289 Q CB -0.164 28.581 28.738 0.011 0.000 0.898 289 Q HN 0.513 nan 8.270 nan 0.000 0.426 290 E N -0.579 119.643 120.200 0.037 0.000 2.110 290 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 290 E C 1.858 178.517 176.600 0.100 0.000 0.988 290 E CA 0.968 57.404 56.400 0.059 0.000 0.804 290 E CB -0.160 29.563 29.700 0.038 0.000 0.745 290 E HN 0.253 nan 8.360 nan 0.000 0.458 291 L N 0.518 121.788 121.223 0.079 0.000 2.046 291 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 291 L C 2.212 179.185 176.870 0.171 0.000 1.077 291 L CA 1.245 56.162 54.840 0.129 0.000 0.747 291 L CB -0.241 41.871 42.059 0.089 0.000 0.896 291 L HN -0.034 nan 8.230 nan 0.000 0.432 292 V N -0.216 119.762 119.914 0.107 0.000 2.287 292 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 292 V C 2.235 178.384 176.094 0.092 0.000 1.053 292 V CA 2.107 64.458 62.300 0.086 0.000 1.027 292 V CB -0.704 31.148 31.823 0.048 0.000 0.646 292 V HN 0.473 nan 8.190 nan 0.000 0.447 293 D N -1.486 118.971 120.400 0.095 0.000 2.117 293 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 293 D C 1.913 178.274 176.300 0.102 0.000 0.982 293 D CA 1.382 55.430 54.000 0.080 0.000 0.828 293 D CB -0.312 40.530 40.800 0.071 0.000 0.967 293 D HN 0.563 nan 8.370 nan 0.000 0.464 294 Y N 1.568 121.879 120.300 0.019 0.000 2.097 294 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 294 Y C 2.252 178.135 175.900 -0.028 0.000 1.152 294 Y CA 1.426 59.531 58.100 0.009 0.000 1.136 294 Y CB -0.260 38.228 38.460 0.047 0.000 0.975 294 Y HN -0.209 nan 8.280 nan 0.000 0.498 295 V N 0.823 120.834 119.914 0.162 0.000 2.427 295 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 295 V C 2.007 178.091 176.094 -0.015 0.000 1.051 295 V CA 1.946 64.263 62.300 0.030 0.000 1.048 295 V CB -0.725 31.167 31.823 0.115 0.000 0.666 295 V HN 0.459 nan 8.190 nan 0.000 0.456 296 N N 0.747 119.453 118.700 0.011 0.000 2.166 296 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 296 N C 1.851 177.329 175.510 -0.052 0.000 1.019 296 N CA 1.641 54.686 53.050 -0.008 0.000 0.856 296 N CB -0.434 38.057 38.487 0.006 0.000 0.993 296 N HN 0.499 nan 8.380 nan 0.000 0.426 297 A N 0.641 123.409 122.820 -0.088 0.000 1.969 297 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 297 A C 2.262 179.748 177.584 -0.163 0.000 1.169 297 A CA 1.110 53.073 52.037 -0.123 0.000 0.635 297 A CB -0.145 18.766 19.000 -0.149 0.000 0.810 297 A HN 0.208 nan 8.150 nan 0.000 0.445 298 R N -2.103 118.266 120.500 -0.218 0.000 2.105 298 R HA 0.104 4.444 4.340 -0.000 0.000 0.214 298 R C 0.049 176.233 176.300 -0.193 0.000 1.091 298 R CA 0.386 56.346 56.100 -0.234 0.000 1.007 298 R CB 0.027 30.126 30.300 -0.335 0.000 0.912 298 R HN 0.479 nan 8.270 nan 0.000 0.450 299 Q N -0.500 119.199 119.800 -0.169 0.000 0.481 299 Q HA -0.310 4.030 4.340 -0.000 0.000 0.316 299 Q C 0.586 176.354 176.000 -0.387 0.000 1.083 299 Q CA 1.302 57.007 55.803 -0.162 0.000 0.307 299 Q CB -0.877 27.789 28.738 -0.120 0.000 5.524 299 Q HN 0.247 nan 8.270 nan 0.000 0.325 300 K N 0.491 120.611 120.400 -0.467 0.000 2.032 300 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 300 K C 1.932 178.138 176.600 -0.656 0.000 1.048 300 K CA 2.263 58.027 56.287 -0.872 0.000 0.927 300 K CB -0.081 32.050 32.500 -0.616 0.000 0.712 300 K HN 0.401 nan 8.250 nan 0.000 0.441 301 Q N 0.184 119.755 119.800 -0.383 0.000 2.061 301 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 301 Q C 1.918 177.847 176.000 -0.118 0.000 0.984 301 Q CA 2.394 58.068 55.803 -0.215 0.000 0.846 301 Q CB -0.844 27.812 28.738 -0.135 0.000 0.902 301 Q HN 0.457 nan 8.270 nan 0.000 0.421 302 G N 0.389 109.099 108.800 -0.149 0.000 2.408 302 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 302 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 302 G C 1.312 176.188 174.900 -0.040 0.000 1.150 302 G CA 0.824 45.863 45.100 -0.102 0.000 0.776 302 G HN 0.372 nan 8.290 nan 0.000 0.542 303 I N -0.107 120.400 120.570 -0.106 0.000 2.353 303 I HA -0.031 4.139 4.170 -0.000 0.000 0.248 303 I C 2.403 178.720 176.117 0.333 0.000 1.119 303 I CA 0.563 61.897 61.300 0.058 0.000 1.417 303 I CB -1.091 36.806 38.000 -0.172 0.000 1.078 303 I HN 0.107 nan 8.210 nan 0.000 0.421 304 Y N 1.826 122.122 120.300 -0.007 0.000 2.181 304 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 304 Y C 2.618 178.597 175.900 0.131 0.000 1.146 304 Y CA 0.887 59.047 58.100 0.099 0.000 1.164 304 Y CB -0.840 37.638 38.460 0.029 0.000 0.982 304 Y HN 0.325 nan 8.280 nan 0.000 0.515 305 E N -0.221 120.115 120.200 0.226 0.000 2.110 305 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 305 E C 2.124 178.807 176.600 0.138 0.000 0.988 305 E CA 1.288 57.771 56.400 0.140 0.000 0.804 305 E CB -0.136 29.612 29.700 0.080 0.000 0.745 305 E HN 0.546 nan 8.360 nan 0.000 0.458 306 E N 0.065 120.384 120.200 0.199 0.000 2.072 306 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 306 E C 1.912 178.583 176.600 0.118 0.000 0.985 306 E CA 0.749 57.302 56.400 0.255 0.000 0.801 306 E CB -0.112 29.853 29.700 0.441 0.000 0.750 306 E HN 0.286 nan 8.360 nan 0.000 0.452 307 Y N 1.797 122.032 120.300 -0.109 0.000 2.165 307 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 307 Y C 1.993 177.776 175.900 -0.196 0.000 1.155 307 Y CA 1.888 59.728 58.100 -0.433 0.000 1.164 307 Y CB 0.008 38.282 38.460 -0.310 0.000 0.978 307 Y HN 0.042 nan 8.280 nan 0.000 0.513 308 E N 0.245 120.365 120.200 -0.133 0.000 2.153 308 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 308 E C 1.752 178.248 176.600 -0.174 0.000 0.988 308 E CA 1.297 57.594 56.400 -0.171 0.000 0.811 308 E CB -0.355 29.343 29.700 -0.002 0.000 0.746 308 E HN 0.619 nan 8.360 nan 0.000 0.466 309 D N 0.637 120.991 120.400 -0.077 0.000 2.117 309 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 309 D C 2.144 178.401 176.300 -0.072 0.000 0.987 309 D CA 0.713 54.712 54.000 -0.002 0.000 0.829 309 D CB -0.231 40.656 40.800 0.145 0.000 0.961 309 D HN 0.235 nan 8.370 nan 0.000 0.460 310 I N 0.478 120.914 120.570 -0.223 0.000 2.202 310 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 310 I C 2.612 178.513 176.117 -0.359 0.000 1.091 310 I CA 0.688 61.775 61.300 -0.354 0.000 1.368 310 I CB -0.197 37.477 38.000 -0.544 0.000 1.058 310 I HN -0.094 nan 8.210 nan 0.000 0.410 311 R N 1.240 121.408 120.500 -0.552 0.000 2.152 311 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 311 R C 2.306 178.493 176.300 -0.188 0.000 1.117 311 R CA 1.315 57.158 56.100 -0.428 0.000 0.981 311 R CB -0.197 29.771 30.300 -0.554 0.000 0.870 311 R HN 0.287 nan 8.270 nan 0.000 0.451 312 R N 0.456 120.865 120.500 -0.152 0.000 2.236 312 R HA -0.004 4.336 4.340 -0.000 0.000 0.208 312 R C -0.189 176.088 176.300 -0.039 0.000 1.036 312 R CA 0.281 56.340 56.100 -0.069 0.000 1.001 312 R CB 0.244 30.516 30.300 -0.047 0.000 0.896 312 R HN 0.082 nan 8.270 nan 0.000 0.464 313 E N 1.662 121.832 120.200 -0.050 0.000 2.360 313 E HA 0.010 4.360 4.350 -0.000 0.000 0.269 313 E C -0.639 175.962 176.600 0.002 0.000 1.022 313 E CA -0.007 56.380 56.400 -0.021 0.000 0.887 313 E CB 0.531 30.209 29.700 -0.035 0.000 0.990 313 E HN 0.205 nan 8.360 nan 0.000 0.426 314 N N 3.496 122.206 118.700 0.018 0.000 2.520 314 N HA 0.200 4.940 4.740 -0.000 0.000 0.273 314 N C -2.181 173.357 175.510 0.046 0.000 1.155 314 N CA -0.959 52.117 53.050 0.044 0.000 0.967 314 N CB 0.201 38.715 38.487 0.044 0.000 1.092 314 N HN 0.104 nan 8.380 nan 0.000 0.457 315 P HA 0.051 nan 4.420 nan 0.000 0.271 315 P C -0.416 176.905 177.300 0.036 0.000 1.218 315 P CA -0.351 62.788 63.100 0.065 0.000 0.780 315 P CB 0.711 32.516 31.700 0.175 0.000 0.901 316 V N 2.048 121.946 119.914 -0.028 0.000 2.435 316 V HA 0.823 4.943 4.120 -0.000 0.000 0.290 316 V C 0.120 176.137 176.094 -0.129 0.000 1.030 316 V CA 0.864 63.132 62.300 -0.054 0.000 0.881 316 V CB 0.371 32.164 31.823 -0.051 0.000 0.983 316 V HN 1.013 nan 8.190 nan 0.000 0.445 317 G N 4.426 113.134 108.800 -0.153 0.000 2.343 317 G HA2 0.340 4.300 3.960 -0.000 0.000 0.562 317 G HA3 0.340 4.300 3.960 -0.000 0.000 0.562 317 G C -0.401 174.287 174.900 -0.354 0.000 1.269 317 G CA -0.036 44.900 45.100 -0.274 0.000 1.011 317 G HN 1.884 nan 8.290 nan 0.000 0.498 318 T N -2.993 111.239 114.554 -0.537 0.000 2.883 318 T HA 0.746 5.096 4.350 -0.000 0.000 0.296 318 T C -0.488 173.783 174.700 -0.714 0.000 1.117 318 T CA -0.543 61.230 62.100 -0.544 0.000 1.006 318 T CB 2.046 70.481 68.868 -0.723 0.000 1.191 318 T HN 0.997 nan 8.240 nan 0.000 0.508 319 F N -0.575 119.284 119.950 -0.151 0.000 2.815 319 F HA 0.360 4.887 4.527 -0.000 0.000 0.335 319 F C 1.644 177.486 175.800 0.070 0.000 1.179 319 F CA -0.749 57.252 58.000 0.002 0.000 1.204 319 F CB -0.292 38.760 39.000 0.086 0.000 1.050 319 F HN 0.756 nan 8.300 nan 0.000 0.510 320 H N -1.401 117.744 119.070 0.125 0.000 2.352 320 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 320 H C 1.872 177.215 175.328 0.025 0.000 1.097 320 H CA 1.681 57.772 56.048 0.071 0.000 1.311 320 H CB 0.029 29.813 29.762 0.038 0.000 1.377 320 H HN 0.357 nan 8.280 nan 0.000 0.504 321 C N 0.382 119.764 119.300 0.138 0.000 2.476 321 C HA -0.130 4.330 4.460 -0.000 0.000 0.278 321 C C 3.190 178.045 174.990 -0.224 0.000 1.274 321 C CA 1.217 60.235 59.018 0.001 0.000 1.713 321 C CB -0.737 27.046 27.740 0.072 0.000 2.039 321 C HN 0.704 nan 8.230 nan 0.000 0.484 322 S N 0.683 116.314 115.700 -0.114 0.000 2.419 322 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 322 S C 1.411 175.920 174.600 -0.151 0.000 1.016 322 S CA 1.426 59.495 58.200 -0.220 0.000 0.974 322 S CB -0.502 62.840 63.200 0.237 0.000 0.786 322 S HN 0.658 nan 8.310 nan 0.000 0.492 323 M N 2.348 121.935 119.600 -0.021 0.000 2.419 323 M HA 0.227 4.707 4.480 -0.000 0.000 0.252 323 M C 0.563 176.845 176.300 -0.030 0.000 1.143 323 M CA -0.230 55.070 55.300 0.001 0.000 0.985 323 M CB 0.370 33.016 32.600 0.076 0.000 1.489 323 M HN 0.439 nan 8.290 nan 0.000 0.484 324 S N 0.114 115.767 115.700 -0.078 0.000 2.603 324 S HA 0.291 4.761 4.470 -0.000 0.000 0.268 324 S C -1.810 172.752 174.600 -0.064 0.000 1.317 324 S CA -1.174 56.991 58.200 -0.059 0.000 1.012 324 S CB 0.712 63.876 63.200 -0.060 0.000 0.926 324 S HN -0.046 nan 8.310 nan 0.000 0.539 325 P HA -0.022 nan 4.420 nan 0.000 0.216 325 P C 1.518 178.799 177.300 -0.033 0.000 1.153 325 P CA 1.802 64.884 63.100 -0.031 0.000 0.858 325 P CB -0.520 31.168 31.700 -0.021 0.000 0.789 326 G N -1.314 107.465 108.800 -0.034 0.000 2.650 326 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 326 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 326 G C 1.319 176.201 174.900 -0.030 0.000 1.136 326 G CA 0.231 45.319 45.100 -0.020 0.000 0.789 326 G HN 0.239 nan 8.290 nan 0.000 0.536 327 N N -0.090 118.558 118.700 -0.085 0.000 2.205 327 N HA 0.180 4.920 4.740 -0.000 0.000 0.201 327 N C 1.944 177.404 175.510 -0.083 0.000 1.128 327 N CA -0.153 52.819 53.050 -0.129 0.000 0.867 327 N CB 0.511 38.722 38.487 -0.460 0.000 0.996 327 N HN 0.230 nan 8.380 nan 0.000 0.503 328 L N 0.998 122.187 121.223 -0.057 0.000 2.083 328 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 328 L C 1.810 178.675 176.870 -0.007 0.000 1.083 328 L CA 1.111 55.932 54.840 -0.031 0.000 0.752 328 L CB -0.167 41.876 42.059 -0.026 0.000 0.899 328 L HN 0.047 nan 8.230 nan 0.000 0.433 329 E N -0.525 119.673 120.200 -0.004 0.000 2.511 329 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 329 E C 1.693 178.297 176.600 0.006 0.000 1.066 329 E CA 0.283 56.679 56.400 -0.007 0.000 0.871 329 E CB -0.017 29.675 29.700 -0.013 0.000 0.863 329 E HN 0.510 nan 8.360 nan 0.000 0.520 330 K N 0.338 120.771 120.400 0.055 0.000 2.393 330 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 330 K C 0.299 176.972 176.600 0.122 0.000 1.026 330 K CA -0.026 56.324 56.287 0.105 0.000 1.064 330 K CB 0.254 32.896 32.500 0.238 0.000 0.833 330 K HN 0.088 nan 8.250 nan 0.000 0.521 331 N N 1.382 120.142 118.700 0.100 0.000 2.421 331 N HA 0.086 4.826 4.740 -0.000 0.000 0.285 331 N C 0.393 175.883 175.510 -0.034 0.000 1.027 331 N CA -0.044 53.057 53.050 0.086 0.000 0.918 331 N CB 1.758 40.312 38.487 0.113 0.000 1.152 331 N HN 0.031 nan 8.380 nan 0.000 0.485 332 R N 1.893 122.327 120.500 -0.110 0.000 2.115 332 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 332 R C -0.422 175.543 176.300 -0.559 0.000 1.100 332 R CA 1.335 57.206 56.100 -0.381 0.000 0.980 332 R CB 0.220 30.204 30.300 -0.528 0.000 0.875 332 R HN 0.510 nan 8.270 nan 0.000 0.445 333 Y N -2.112 118.197 120.300 0.014 0.000 2.421 333 Y HA 0.346 4.896 4.550 -0.000 0.000 0.339 333 Y C 0.887 176.779 175.900 -0.014 0.000 0.996 333 Y CA -0.827 57.270 58.100 -0.006 0.000 1.046 333 Y CB 2.043 40.493 38.460 -0.016 0.000 1.226 333 Y HN -0.029 nan 8.280 nan 0.000 0.445 334 G N 0.758 109.631 108.800 0.123 0.000 2.509 334 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 334 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 334 G C 0.896 175.790 174.900 -0.010 0.000 1.124 334 G CA 1.041 46.166 45.100 0.042 0.000 0.776 334 G HN 0.777 nan 8.290 nan 0.000 0.547 335 D N -0.152 120.236 120.400 -0.020 0.000 2.339 335 D HA 0.007 4.647 4.640 -0.000 0.000 0.217 335 D C 0.498 176.648 176.300 -0.250 0.000 1.050 335 D CA 0.075 53.979 54.000 -0.160 0.000 0.856 335 D CB 0.281 40.974 40.800 -0.178 0.000 0.922 335 D HN 0.146 nan 8.370 nan 0.000 0.518 336 V N 2.863 122.739 119.914 -0.063 0.000 2.320 336 V HA 0.245 4.365 4.120 -0.000 0.000 0.257 336 V C -2.238 173.961 176.094 0.175 0.000 0.996 336 V CA -1.267 61.054 62.300 0.034 0.000 0.928 336 V CB 1.038 32.932 31.823 0.119 0.000 1.169 336 V HN 0.044 nan 8.190 nan 0.000 0.475 337 P HA 0.314 nan 4.420 nan 0.000 0.275 337 P C -0.329 177.260 177.300 0.482 0.000 1.266 337 P CA -0.098 63.169 63.100 0.277 0.000 0.793 337 P CB 1.265 33.045 31.700 0.133 0.000 1.074 338 C N -1.000 118.614 119.300 0.524 0.000 2.634 338 C HA 0.646 5.106 4.460 -0.000 0.000 0.313 338 C C 0.146 175.333 174.990 0.329 0.000 1.198 338 C CA -1.252 58.025 59.018 0.432 0.000 1.605 338 C CB -0.116 27.778 27.740 0.256 0.000 2.196 338 C HN 0.450 nan 8.230 nan 0.000 0.486 339 L N 3.052 124.290 121.223 0.025 0.000 2.490 339 L HA 0.122 4.462 4.340 -0.000 0.000 0.274 339 L C 1.276 178.060 176.870 -0.144 0.000 1.201 339 L CA 0.287 54.926 54.840 -0.334 0.000 0.869 339 L CB 0.327 42.181 42.059 -0.341 0.000 1.123 339 L HN 0.733 nan 8.230 nan 0.000 0.484 340 D N 1.360 121.635 120.400 -0.209 0.000 2.149 340 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 340 D C 1.865 178.126 176.300 -0.064 0.000 0.990 340 D CA 1.487 55.430 54.000 -0.094 0.000 0.839 340 D CB 0.170 40.875 40.800 -0.159 0.000 0.948 340 D HN 0.565 nan 8.370 nan 0.000 0.460 341 Q N -0.665 119.065 119.800 -0.117 0.000 2.297 341 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 341 Q C 1.601 177.596 176.000 -0.008 0.000 0.962 341 Q CA 1.244 57.004 55.803 -0.071 0.000 0.879 341 Q CB 0.059 28.732 28.738 -0.109 0.000 0.947 341 Q HN 0.384 nan 8.270 nan 0.000 0.462 342 T N -3.217 111.347 114.554 0.016 0.000 3.111 342 T HA 0.226 4.576 4.350 -0.000 0.000 0.284 342 T C 0.283 175.074 174.700 0.151 0.000 0.983 342 T CA -0.718 61.450 62.100 0.112 0.000 0.900 342 T CB 0.065 68.980 68.868 0.078 0.000 1.132 342 T HN 0.205 nan 8.240 nan 0.000 0.531 343 R N 1.062 121.611 120.500 0.080 0.000 2.594 343 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 343 R C -0.751 175.545 176.300 -0.008 0.000 1.074 343 R CA -0.596 55.513 56.100 0.015 0.000 1.105 343 R CB 0.361 30.693 30.300 0.054 0.000 1.008 343 R HN 0.024 nan 8.270 nan 0.000 0.472 344 V N 3.579 123.347 119.914 -0.244 0.000 2.405 344 V HA 0.108 4.228 4.120 -0.000 0.000 0.264 344 V C 0.354 176.385 176.094 -0.106 0.000 1.048 344 V CA -0.191 61.920 62.300 -0.315 0.000 0.966 344 V CB 0.417 31.890 31.823 -0.584 0.000 1.015 344 V HN 0.693 nan 8.190 nan 0.000 0.477 345 K N 5.261 125.681 120.400 0.035 0.000 2.174 345 K HA 0.609 4.929 4.320 -0.000 0.000 0.275 345 K C -0.694 175.929 176.600 0.039 0.000 1.015 345 K CA -0.447 55.869 56.287 0.049 0.000 0.933 345 K CB 1.286 33.839 32.500 0.090 0.000 1.025 345 K HN 0.496 nan 8.250 nan 0.000 0.463 346 L N 1.862 123.106 121.223 0.035 0.000 2.343 346 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 346 L C 0.869 177.783 176.870 0.074 0.000 1.056 346 L CA -0.897 53.971 54.840 0.048 0.000 0.804 346 L CB 1.412 43.491 42.059 0.032 0.000 1.203 346 L HN 0.762 nan 8.230 nan 0.000 0.440 347 T N 0.020 114.629 114.554 0.091 0.000 2.795 347 T HA 0.337 4.687 4.350 -0.000 0.000 0.314 347 T C -0.339 174.414 174.700 0.087 0.000 1.069 347 T CA -0.495 61.660 62.100 0.091 0.000 1.071 347 T CB 0.852 69.784 68.868 0.106 0.000 0.988 347 T HN 0.791 nan 8.240 nan 0.000 0.543 348 K N 0.013 120.457 120.400 0.073 0.000 2.548 348 K HA 0.670 4.990 4.320 -0.000 0.000 0.282 348 K C -1.347 175.280 176.600 0.045 0.000 1.006 348 K CA -1.373 54.952 56.287 0.064 0.000 0.892 348 K CB 1.685 34.230 32.500 0.074 0.000 1.499 348 K HN 0.585 nan 8.250 nan 0.000 0.433 349 R N 0.704 121.219 120.500 0.025 0.000 2.670 349 R HA 0.348 4.688 4.340 -0.000 0.000 0.289 349 R C -0.633 175.762 176.300 0.159 0.000 0.965 349 R CA -0.935 55.185 56.100 0.034 0.000 0.899 349 R CB 2.163 32.377 30.300 -0.143 0.000 1.173 349 R HN 0.909 nan 8.270 nan 0.000 0.456 350 S N 0.537 116.336 115.700 0.164 0.000 2.579 350 S HA 0.288 4.758 4.470 -0.000 0.000 0.275 350 S C 1.093 175.825 174.600 0.220 0.000 1.345 350 S CA 0.246 58.540 58.200 0.156 0.000 1.031 350 S CB 1.114 64.372 63.200 0.097 0.000 0.892 350 S HN 0.959 nan 8.310 nan 0.000 0.529 351 G N 1.201 110.061 108.800 0.100 0.000 2.179 351 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 351 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 351 G C -0.016 174.773 174.900 -0.185 0.000 1.010 351 G CA 0.754 45.838 45.100 -0.028 0.000 0.736 351 G HN 1.011 nan 8.290 nan 0.000 0.513 352 H N -0.599 118.491 119.070 0.033 0.000 2.767 352 H HA 0.345 4.901 4.556 -0.000 0.000 0.260 352 H C 1.522 176.872 175.328 0.037 0.000 1.172 352 H CA 0.920 56.991 56.048 0.038 0.000 1.048 352 H CB 0.445 30.236 29.762 0.049 0.000 1.697 352 H HN 0.844 nan 8.280 nan 0.000 0.606 353 T N -0.799 113.813 114.554 0.098 0.000 3.795 353 T HA -0.304 4.046 4.350 -0.000 0.000 0.370 353 T C 0.050 174.804 174.700 0.090 0.000 0.761 353 T CA 0.550 62.694 62.100 0.074 0.000 1.923 353 T CB -1.854 67.044 68.868 0.049 0.000 1.795 353 T HN 0.548 nan 8.240 nan 0.000 0.762 354 Q N 0.529 120.395 119.800 0.109 0.000 2.306 354 Q HA 0.686 5.026 4.340 -0.000 0.000 0.265 354 Q C 0.514 176.567 176.000 0.088 0.000 1.022 354 Q CA -0.572 55.291 55.803 0.100 0.000 0.853 354 Q CB 2.089 30.892 28.738 0.108 0.000 1.327 354 Q HN 0.696 nan 8.270 nan 0.000 0.449 355 T N -2.848 111.761 114.554 0.091 0.000 2.940 355 T HA 0.237 4.587 4.350 -0.000 0.000 0.288 355 T C 0.247 175.016 174.700 0.115 0.000 1.045 355 T CA -0.787 61.373 62.100 0.100 0.000 1.018 355 T CB 1.067 70.000 68.868 0.108 0.000 1.151 355 T HN 0.650 nan 8.240 nan 0.000 0.529 356 D N -0.597 119.877 120.400 0.124 0.000 2.324 356 D HA 0.041 4.681 4.640 -0.000 0.000 0.235 356 D C -0.106 176.278 176.300 0.140 0.000 1.095 356 D CA -0.259 53.811 54.000 0.116 0.000 0.871 356 D CB -0.618 40.244 40.800 0.103 0.000 0.906 356 D HN 0.550 nan 8.370 nan 0.000 0.522 357 Y N 0.526 120.841 120.300 0.026 0.000 2.360 357 Y HA 0.535 5.085 4.550 -0.000 0.000 0.337 357 Y C -1.009 174.894 175.900 0.004 0.000 1.039 357 Y CA -1.452 56.660 58.100 0.019 0.000 1.109 357 Y CB 1.003 39.480 38.460 0.028 0.000 1.201 357 Y HN -0.024 nan 8.280 nan 0.000 0.458 358 I N 5.816 125.921 120.570 -0.774 0.000 2.686 358 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 358 I C -1.222 174.256 176.117 -1.066 0.000 1.114 358 I CA -0.932 59.922 61.300 -0.745 0.000 1.038 358 I CB 1.656 39.446 38.000 -0.349 0.000 1.238 358 I HN 0.686 nan 8.210 nan 0.000 0.420 359 N N 6.312 124.594 118.700 -0.697 0.000 2.549 359 N HA 0.463 5.203 4.740 -0.000 0.000 0.267 359 N C -1.266 174.134 175.510 -0.184 0.000 1.182 359 N CA 0.225 53.083 53.050 -0.320 0.000 1.019 359 N CB 0.251 38.739 38.487 0.001 0.000 1.380 359 N HN 0.671 nan 8.380 nan 0.000 0.505 360 A N 1.718 124.412 122.820 -0.211 0.000 2.540 360 A HA 0.582 4.902 4.320 -0.000 0.000 0.297 360 A C -1.045 176.422 177.584 -0.195 0.000 1.056 360 A CA -0.676 51.249 52.037 -0.186 0.000 0.700 360 A CB 1.029 19.875 19.000 -0.257 0.000 1.280 360 A HN 0.339 nan 8.150 nan 0.000 0.398 361 S N 0.989 116.603 115.700 -0.144 0.000 2.500 361 S HA 0.730 5.200 4.470 -0.000 0.000 0.301 361 S C -0.717 173.819 174.600 -0.107 0.000 1.092 361 S CA -0.377 57.760 58.200 -0.104 0.000 1.030 361 S CB 0.691 63.895 63.200 0.007 0.000 1.031 361 S HN 0.467 nan 8.310 nan 0.000 0.483 362 F N 2.284 122.244 119.950 0.017 0.000 2.471 362 F HA 0.407 4.934 4.527 -0.000 0.000 0.353 362 F C 0.597 176.434 175.800 0.062 0.000 1.113 362 F CA 0.069 58.088 58.000 0.031 0.000 1.262 362 F CB 0.267 39.270 39.000 0.004 0.000 1.146 362 F HN 0.266 nan 8.300 nan 0.000 0.578 363 M N 2.887 122.677 119.600 0.318 0.000 2.326 363 M HA 0.284 4.764 4.480 -0.000 0.000 0.292 363 M C -1.160 175.318 176.300 0.297 0.000 1.081 363 M CA -0.920 54.559 55.300 0.299 0.000 0.919 363 M CB 1.988 34.803 32.600 0.358 0.000 1.634 363 M HN 0.375 nan 8.290 nan 0.000 0.451 364 D N 1.602 122.149 120.400 0.246 0.000 2.357 364 D HA 0.479 5.119 4.640 -0.000 0.000 0.242 364 D C 0.214 176.735 176.300 0.367 0.000 1.153 364 D CA 0.373 54.499 54.000 0.210 0.000 0.918 364 D CB 1.179 42.059 40.800 0.133 0.000 1.181 364 D HN 0.761 nan 8.370 nan 0.000 0.435 365 G N -0.657 108.238 108.800 0.157 0.000 3.016 365 G HA2 0.298 4.258 3.960 -0.000 0.000 0.270 365 G HA3 0.298 4.258 3.960 -0.000 0.000 0.270 365 G C -1.265 173.738 174.900 0.172 0.000 1.352 365 G CA -0.649 44.540 45.100 0.149 0.000 1.060 365 G HN 0.391 nan 8.290 nan 0.000 0.538 366 Y N 1.114 121.422 120.300 0.013 0.000 2.605 366 Y HA 0.208 4.758 4.550 -0.000 0.000 0.336 366 Y C 1.289 177.197 175.900 0.014 0.000 1.111 366 Y CA 0.290 58.404 58.100 0.023 0.000 1.422 366 Y CB 0.053 38.497 38.460 -0.027 0.000 1.193 366 Y HN 0.656 nan 8.280 nan 0.000 0.526 367 K N 3.708 123.807 120.400 -0.503 0.000 3.012 367 K HA -0.331 3.989 4.320 -0.000 0.000 0.259 367 K C -0.510 175.977 176.600 -0.188 0.000 0.989 367 K CA 1.288 57.337 56.287 -0.396 0.000 0.728 367 K CB -0.943 31.221 32.500 -0.560 0.000 1.260 367 K HN 0.816 nan 8.250 nan 0.000 0.480 368 Q N 0.375 120.106 119.800 -0.115 0.000 2.296 368 Q HA 0.136 4.476 4.340 -0.000 0.000 0.254 368 Q C -1.337 174.615 176.000 -0.080 0.000 0.936 368 Q CA -0.588 55.157 55.803 -0.098 0.000 0.834 368 Q CB 1.774 30.448 28.738 -0.106 0.000 1.340 368 Q HN 0.058 nan 8.270 nan 0.000 0.428 369 K N 3.562 123.912 120.400 -0.085 0.000 2.401 369 K HA 0.115 4.435 4.320 -0.000 0.000 0.278 369 K C -0.109 176.438 176.600 -0.089 0.000 1.018 369 K CA 0.550 56.788 56.287 -0.081 0.000 0.981 369 K CB 0.092 32.532 32.500 -0.102 0.000 0.933 369 K HN 0.930 nan 8.250 nan 0.000 0.477 370 N N 1.045 119.714 118.700 -0.053 0.000 2.738 370 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 370 N C 0.582 176.061 175.510 -0.053 0.000 1.047 370 N CA 1.006 54.051 53.050 -0.008 0.000 0.707 370 N CB -1.630 36.787 38.487 -0.117 0.000 0.937 370 N HN 0.740 nan 8.380 nan 0.000 0.545 371 A N -1.410 121.295 122.820 -0.192 0.000 2.014 371 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 371 A C 0.270 177.508 177.584 -0.577 0.000 1.163 371 A CA 1.189 52.936 52.037 -0.484 0.000 0.652 371 A CB 0.084 18.586 19.000 -0.830 0.000 0.808 371 A HN 0.396 nan 8.150 nan 0.000 0.449 372 Y N -2.140 118.230 120.300 0.116 0.000 2.581 372 Y HA 0.671 5.221 4.550 -0.000 0.000 0.345 372 Y C -0.405 175.555 175.900 0.101 0.000 1.036 372 Y CA -1.321 56.842 58.100 0.104 0.000 1.042 372 Y CB 1.291 39.816 38.460 0.109 0.000 1.289 372 Y HN -0.076 nan 8.280 nan 0.000 0.471 373 I N 1.788 122.479 120.570 0.201 0.000 2.382 373 I HA 0.510 4.680 4.170 -0.000 0.000 0.286 373 I C 0.187 176.338 176.117 0.057 0.000 1.002 373 I CA -0.581 60.739 61.300 0.033 0.000 1.135 373 I CB 1.551 39.470 38.000 -0.136 0.000 1.288 373 I HN 0.841 nan 8.210 nan 0.000 0.448 374 G N 3.563 112.391 108.800 0.047 0.000 2.322 374 G HA2 0.549 4.508 3.960 -0.000 0.000 0.309 374 G HA3 0.549 4.508 3.960 -0.000 0.000 0.309 374 G C -0.597 174.315 174.900 0.020 0.000 1.121 374 G CA -0.095 45.033 45.100 0.047 0.000 0.886 374 G HN 0.477 nan 8.290 nan 0.000 0.447 375 T N 0.152 114.735 114.554 0.049 0.000 2.841 375 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 375 T C -0.128 174.610 174.700 0.063 0.000 1.166 375 T CA -0.623 61.494 62.100 0.028 0.000 1.007 375 T CB 1.580 70.443 68.868 -0.008 0.000 1.253 375 T HN 0.789 nan 8.240 nan 0.000 0.511 376 Q N 0.946 120.759 119.800 0.022 0.000 2.396 376 Q HA 0.581 4.921 4.340 -0.000 0.000 0.221 376 Q C 0.503 176.452 176.000 -0.085 0.000 1.025 376 Q CA -0.780 55.044 55.803 0.036 0.000 0.946 376 Q CB 0.215 28.981 28.738 0.047 0.000 1.224 376 Q HN 0.753 nan 8.270 nan 0.000 0.539 377 G N 1.991 110.780 108.800 -0.019 0.000 2.334 377 G HA2 0.294 4.254 3.960 -0.000 0.000 0.261 377 G HA3 0.294 4.254 3.960 -0.000 0.000 0.261 377 G C -2.376 172.412 174.900 -0.186 0.000 1.257 377 G CA -0.980 44.051 45.100 -0.115 0.000 0.935 377 G HN 0.462 nan 8.290 nan 0.000 0.480 378 P HA 0.050 nan 4.420 nan 0.000 0.265 378 P C 0.002 177.330 177.300 0.047 0.000 1.187 378 P CA 0.160 63.116 63.100 -0.239 0.000 0.766 378 P CB 0.674 32.057 31.700 -0.529 0.000 0.820 379 L N 2.372 123.567 121.223 -0.047 0.000 2.360 379 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 379 L C 1.919 178.461 176.870 -0.548 0.000 1.057 379 L CA -0.417 54.334 54.840 -0.148 0.000 0.803 379 L CB 0.381 42.348 42.059 -0.153 0.000 1.207 379 L HN 0.440 nan 8.230 nan 0.000 0.445 380 E N 1.453 121.219 120.200 -0.724 0.000 2.108 380 E HA -0.285 4.065 4.350 -0.000 0.000 0.203 380 E C 1.212 177.380 176.600 -0.720 0.000 1.022 380 E CA 1.988 57.726 56.400 -1.104 0.000 0.823 380 E CB -0.175 29.261 29.700 -0.439 0.000 0.744 380 E HN 0.740 nan 8.360 nan 0.000 0.456 381 N N 0.103 118.586 118.700 -0.361 0.000 2.521 381 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 381 N C 1.152 176.582 175.510 -0.133 0.000 1.146 381 N CA 1.413 54.354 53.050 -0.182 0.000 0.893 381 N CB 0.179 38.604 38.487 -0.104 0.000 0.975 381 N HN 0.150 nan 8.380 nan 0.000 0.451 382 T N -4.675 109.770 114.554 -0.182 0.000 3.091 382 T HA 0.180 4.530 4.350 -0.000 0.000 0.277 382 T C 0.892 175.580 174.700 -0.021 0.000 0.996 382 T CA -0.520 61.530 62.100 -0.082 0.000 0.897 382 T CB -0.429 68.397 68.868 -0.071 0.000 1.109 382 T HN -0.144 nan 8.240 nan 0.000 0.534 383 Y N 2.583 122.820 120.300 -0.104 0.000 2.114 383 Y HA -0.030 4.520 4.550 -0.000 0.000 0.282 383 Y C 2.762 178.428 175.900 -0.390 0.000 1.165 383 Y CA 0.810 58.779 58.100 -0.217 0.000 1.148 383 Y CB -0.702 37.698 38.460 -0.100 0.000 0.972 383 Y HN 0.247 nan 8.280 nan 0.000 0.504 384 R N 1.100 121.506 120.500 -0.157 0.000 2.081 384 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 384 R C 1.310 177.583 176.300 -0.045 0.000 1.131 384 R CA 1.932 57.954 56.100 -0.130 0.000 0.960 384 R CB -0.618 29.732 30.300 0.083 0.000 0.856 384 R HN 0.328 nan 8.270 nan 0.000 0.436 385 D N -0.018 120.364 120.400 -0.029 0.000 2.144 385 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 385 D C 1.704 177.955 176.300 -0.082 0.000 0.984 385 D CA 1.041 55.018 54.000 -0.038 0.000 0.834 385 D CB -0.511 40.265 40.800 -0.040 0.000 0.955 385 D HN 0.228 nan 8.370 nan 0.000 0.465 386 F N 0.063 119.845 119.950 -0.280 0.000 2.075 386 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 386 F C 2.036 177.590 175.800 -0.410 0.000 1.113 386 F CA 1.493 59.223 58.000 -0.449 0.000 1.218 386 F CB -0.474 38.096 39.000 -0.716 0.000 0.984 386 F HN -0.061 nan 8.300 nan 0.000 0.472 387 W N -0.156 121.105 121.300 -0.064 0.000 2.388 387 W HA -0.118 4.542 4.660 -0.000 0.000 0.294 387 W C 2.187 178.670 176.519 -0.060 0.000 1.212 387 W CA 0.548 57.853 57.345 -0.068 0.000 1.271 387 W CB -0.634 28.814 29.460 -0.019 0.000 1.126 387 W HN 0.100 nan 8.180 nan 0.000 0.535 388 L N 0.588 121.873 121.223 0.104 0.000 2.042 388 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 388 L C 2.438 179.365 176.870 0.094 0.000 1.076 388 L CA 2.018 56.921 54.840 0.104 0.000 0.749 388 L CB -0.969 41.116 42.059 0.043 0.000 0.893 388 L HN 0.115 nan 8.230 nan 0.000 0.432 389 M N -1.682 117.876 119.600 -0.071 0.000 2.065 389 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 389 M C 2.077 178.288 176.300 -0.148 0.000 1.069 389 M CA 2.364 57.572 55.300 -0.154 0.000 1.110 389 M CB -0.203 32.206 32.600 -0.317 0.000 1.328 389 M HN 0.148 nan 8.290 nan 0.000 0.405 390 V N 0.093 119.858 119.914 -0.247 0.000 2.282 390 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 390 V C 2.132 178.274 176.094 0.080 0.000 1.057 390 V CA 2.413 64.638 62.300 -0.125 0.000 1.032 390 V CB -1.179 30.581 31.823 -0.105 0.000 0.645 390 V HN 0.777 nan 8.190 nan 0.000 0.447 391 W N 1.111 122.447 121.300 0.059 0.000 2.378 391 W HA -0.149 4.511 4.660 -0.000 0.000 0.313 391 W C 2.378 178.946 176.519 0.081 0.000 1.197 391 W CA 1.989 59.398 57.345 0.106 0.000 1.304 391 W CB -0.177 29.373 29.460 0.150 0.000 1.148 391 W HN 0.354 nan 8.180 nan 0.000 0.494 392 E N -0.284 120.028 120.200 0.187 0.000 2.150 392 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 392 E C 1.888 178.484 176.600 -0.006 0.000 0.985 392 E CA 0.907 57.371 56.400 0.107 0.000 0.814 392 E CB -0.197 29.607 29.700 0.173 0.000 0.752 392 E HN 0.266 nan 8.360 nan 0.000 0.466 393 Q N 0.212 120.000 119.800 -0.019 0.000 2.360 393 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 393 Q C -0.105 175.860 176.000 -0.057 0.000 0.915 393 Q CA 0.152 55.954 55.803 -0.002 0.000 0.943 393 Q CB 0.435 29.194 28.738 0.033 0.000 1.064 393 Q HN 0.207 nan 8.270 nan 0.000 0.511 394 K N -0.197 120.113 120.400 -0.150 0.000 3.129 394 K HA -0.129 4.191 4.320 -0.000 0.000 0.273 394 K C -0.426 176.110 176.600 -0.107 0.000 1.123 394 K CA 0.178 56.347 56.287 -0.197 0.000 0.800 394 K CB -2.171 30.228 32.500 -0.168 0.000 1.238 394 K HN 0.011 nan 8.250 nan 0.000 0.492 395 V N 1.413 121.286 119.914 -0.068 0.000 2.655 395 V HA -0.026 4.094 4.120 -0.000 0.000 0.300 395 V C 1.704 177.809 176.094 0.018 0.000 1.044 395 V CA 0.397 62.686 62.300 -0.018 0.000 1.095 395 V CB 0.994 32.801 31.823 -0.027 0.000 0.952 395 V HN 0.284 nan 8.190 nan 0.000 0.485 396 L N 4.856 126.100 121.223 0.035 0.000 2.537 396 L HA 0.291 4.631 4.340 -0.000 0.000 0.224 396 L C -0.033 176.894 176.870 0.095 0.000 1.065 396 L CA 0.429 55.303 54.840 0.057 0.000 0.860 396 L CB 0.557 42.639 42.059 0.038 0.000 1.086 396 L HN 0.429 nan 8.230 nan 0.000 0.482 397 V N 0.878 120.854 119.914 0.103 0.000 2.638 397 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 397 V C -0.586 175.588 176.094 0.133 0.000 1.052 397 V CA -0.510 61.877 62.300 0.145 0.000 0.885 397 V CB 2.671 34.596 31.823 0.170 0.000 0.999 397 V HN -0.023 nan 8.190 nan 0.000 0.424 398 I N 4.269 124.924 120.570 0.141 0.000 2.433 398 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 398 I C -0.787 175.321 176.117 -0.014 0.000 1.001 398 I CA -0.926 60.439 61.300 0.108 0.000 1.119 398 I CB 2.199 40.334 38.000 0.226 0.000 1.289 398 I HN 0.265 nan 8.210 nan 0.000 0.438 399 V N 6.830 126.695 119.914 -0.082 0.000 2.378 399 V HA 0.400 4.520 4.120 -0.000 0.000 0.288 399 V C -0.180 175.688 176.094 -0.375 0.000 1.016 399 V CA -0.496 61.682 62.300 -0.204 0.000 0.840 399 V CB 1.592 33.169 31.823 -0.410 0.000 0.994 399 V HN 0.709 nan 8.190 nan 0.000 0.431 400 M N 4.879 124.227 119.600 -0.419 0.000 2.205 400 M HA 0.396 4.876 4.480 -0.000 0.000 0.344 400 M C 0.573 176.693 176.300 -0.300 0.000 1.085 400 M CA -0.265 54.664 55.300 -0.618 0.000 1.001 400 M CB 1.730 34.075 32.600 -0.424 0.000 1.626 400 M HN 0.732 nan 8.290 nan 0.000 0.442 401 T N -0.286 114.076 114.554 -0.320 0.000 3.215 401 T HA 0.283 4.633 4.350 -0.000 0.000 0.271 401 T C 0.132 174.770 174.700 -0.105 0.000 1.012 401 T CA 0.093 62.100 62.100 -0.155 0.000 0.899 401 T CB -0.604 68.083 68.868 -0.302 0.000 1.089 401 T HN 0.753 nan 8.240 nan 0.000 0.552 402 T N -1.403 113.098 114.554 -0.087 0.000 2.841 402 T HA 0.672 5.022 4.350 -0.000 0.000 0.296 402 T C -0.402 174.264 174.700 -0.057 0.000 1.166 402 T CA -1.210 60.862 62.100 -0.047 0.000 1.007 402 T CB 2.283 71.141 68.868 -0.015 0.000 1.253 402 T HN 0.199 nan 8.240 nan 0.000 0.511 403 R N -0.519 119.941 120.500 -0.067 0.000 2.517 403 R HA 0.512 4.852 4.340 -0.000 0.000 0.250 403 R C 0.681 176.918 176.300 -0.106 0.000 1.213 403 R CA -0.730 55.270 56.100 -0.168 0.000 1.146 403 R CB 0.153 30.398 30.300 -0.090 0.000 1.279 403 R HN 0.533 nan 8.270 nan 0.000 0.597 404 F N 0.159 120.172 119.950 0.106 0.000 2.206 404 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 404 F C 1.023 176.868 175.800 0.074 0.000 1.090 404 F CA 0.982 59.039 58.000 0.094 0.000 1.323 404 F CB 0.097 39.124 39.000 0.045 0.000 1.028 404 F HN 0.412 nan 8.300 nan 0.000 0.492 405 E N -0.086 120.246 120.200 0.220 0.000 2.292 405 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 405 E C -1.310 175.342 176.600 0.087 0.000 0.881 405 E CA -0.442 56.040 56.400 0.137 0.000 0.754 405 E CB 1.735 31.509 29.700 0.122 0.000 1.201 405 E HN 0.135 nan 8.360 nan 0.000 0.425 406 E N 1.369 121.609 120.200 0.067 0.000 2.292 406 E HA 0.410 4.760 4.350 -0.000 0.000 0.272 406 E C -0.169 176.455 176.600 0.041 0.000 0.881 406 E CA -0.508 55.919 56.400 0.045 0.000 0.754 406 E CB 1.900 31.619 29.700 0.033 0.000 1.201 406 E HN 0.785 nan 8.360 nan 0.000 0.425 407 G N 1.619 110.440 108.800 0.034 0.000 2.203 407 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 407 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 407 G C 0.909 175.828 174.900 0.032 0.000 1.012 407 G CA 0.710 45.827 45.100 0.029 0.000 0.749 407 G HN 1.316 nan 8.290 nan 0.000 0.512 408 G N -1.912 106.910 108.800 0.037 0.000 2.159 408 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.256 408 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.256 408 G C 0.340 175.266 174.900 0.044 0.000 0.977 408 G CA 0.848 45.970 45.100 0.037 0.000 0.652 408 G HN 1.070 nan 8.290 nan 0.000 0.531 409 R N -0.254 120.279 120.500 0.054 0.000 2.494 409 R HA 0.563 4.903 4.340 -0.000 0.000 0.305 409 R C 0.197 176.549 176.300 0.088 0.000 0.959 409 R CA -1.210 54.931 56.100 0.068 0.000 0.864 409 R CB 1.426 31.767 30.300 0.068 0.000 1.159 409 R HN 0.245 nan 8.270 nan 0.000 0.446 410 R N 2.017 122.572 120.500 0.092 0.000 2.489 410 R HA 0.051 4.391 4.340 -0.000 0.000 0.287 410 R C 0.283 176.666 176.300 0.139 0.000 1.053 410 R CA 0.628 56.792 56.100 0.106 0.000 1.036 410 R CB 0.475 30.817 30.300 0.070 0.000 0.966 410 R HN 0.398 nan 8.270 nan 0.000 0.432 411 K N 2.474 122.972 120.400 0.164 0.000 2.474 411 K HA 0.205 4.525 4.320 -0.000 0.000 0.204 411 K C -0.271 176.455 176.600 0.210 0.000 1.220 411 K CA 0.224 56.621 56.287 0.183 0.000 0.966 411 K CB 0.170 32.758 32.500 0.145 0.000 1.049 411 K HN 0.517 nan 8.250 nan 0.000 0.554 412 C N 0.002 119.462 119.300 0.266 0.000 3.283 412 C HA 0.634 5.094 4.460 -0.000 0.000 0.359 412 C C -0.343 174.885 174.990 0.397 0.000 1.160 412 C CA -0.689 58.535 59.018 0.344 0.000 1.232 412 C CB 1.083 29.114 27.740 0.484 0.000 1.571 412 C HN 0.522 nan 8.230 nan 0.000 0.522 413 G N 1.836 110.848 108.800 0.354 0.000 2.504 413 G HA2 0.479 4.439 3.960 -0.000 0.000 0.288 413 G HA3 0.479 4.439 3.960 -0.000 0.000 0.288 413 G C -0.588 174.384 174.900 0.119 0.000 1.182 413 G CA -0.209 45.065 45.100 0.290 0.000 0.894 413 G HN 0.881 nan 8.290 nan 0.000 0.521 414 Q N 0.821 120.424 119.800 -0.329 0.000 2.664 414 Q HA 0.118 4.458 4.340 -0.000 0.000 0.223 414 Q C -0.143 175.482 176.000 -0.625 0.000 1.298 414 Q CA -0.286 55.070 55.803 -0.745 0.000 0.965 414 Q CB 0.079 28.261 28.738 -0.927 0.000 1.510 414 Q HN 0.807 nan 8.270 nan 0.000 0.567 415 Y N -0.637 119.369 120.300 -0.490 0.000 2.466 415 Y HA 0.188 4.738 4.550 -0.000 0.000 0.272 415 Y C -0.188 175.815 175.900 0.172 0.000 1.169 415 Y CA -1.176 56.514 58.100 -0.685 0.000 1.285 415 Y CB -0.076 38.019 38.460 -0.609 0.000 1.078 415 Y HN 0.448 nan 8.280 nan 0.000 0.523 416 W N 0.820 121.957 121.300 -0.273 0.000 2.950 416 W HA 0.752 5.412 4.660 0.000 0.000 0.340 416 W C -3.099 173.352 176.519 -0.113 0.000 1.139 416 W CA -3.233 54.081 57.345 -0.052 0.000 1.188 416 W CB 0.773 30.143 29.460 -0.149 0.000 1.426 416 W HN -0.315 nan 8.180 nan 0.000 0.531 417 P HA 0.031 nan 4.420 nan 0.000 0.271 417 P C 0.396 177.627 177.300 -0.114 0.000 1.233 417 P CA 0.152 63.188 63.100 -0.106 0.000 0.764 417 P CB 1.531 33.213 31.700 -0.029 0.000 0.825 418 L N 1.291 122.367 121.223 -0.244 0.000 2.162 418 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 418 L C 1.209 178.077 176.870 -0.003 0.000 1.086 418 L CA 0.924 55.650 54.840 -0.189 0.000 0.778 418 L CB -0.108 41.804 42.059 -0.246 0.000 0.928 418 L HN 0.296 nan 8.230 nan 0.000 0.446 419 E N 0.260 120.445 120.200 -0.025 0.000 2.231 419 E HA 0.158 4.508 4.350 -0.000 0.000 0.277 419 E C -0.307 176.303 176.600 0.015 0.000 0.999 419 E CA -0.881 55.520 56.400 0.001 0.000 0.827 419 E CB 1.844 31.533 29.700 -0.019 0.000 1.101 419 E HN 0.082 nan 8.360 nan 0.000 0.393 420 K N 1.322 121.737 120.400 0.025 0.000 2.524 420 K HA -0.122 4.198 4.320 -0.000 0.000 0.279 420 K C -0.329 176.276 176.600 0.009 0.000 0.993 420 K CA 0.868 57.169 56.287 0.023 0.000 1.030 420 K CB 0.086 32.599 32.500 0.022 0.000 0.891 420 K HN 0.573 nan 8.250 nan 0.000 0.488 421 D N 0.223 120.627 120.400 0.007 0.000 2.603 421 D HA -0.179 4.461 4.640 -0.000 0.000 0.180 421 D C -0.184 176.108 176.300 -0.013 0.000 0.972 421 D CA 1.636 55.635 54.000 -0.002 0.000 1.022 421 D CB -1.422 39.375 40.800 -0.004 0.000 1.079 421 D HN 0.666 nan 8.370 nan 0.000 0.455 422 S N -0.345 115.345 115.700 -0.017 0.000 2.600 422 S HA 0.728 5.198 4.470 -0.000 0.000 0.265 422 S C 0.513 175.089 174.600 -0.040 0.000 1.325 422 S CA 0.292 58.471 58.200 -0.034 0.000 1.002 422 S CB 2.099 65.271 63.200 -0.047 0.000 0.921 422 S HN 0.737 nan 8.310 nan 0.000 0.554 423 R N 0.519 120.982 120.500 -0.062 0.000 2.698 423 R HA 0.774 5.114 4.340 -0.000 0.000 0.275 423 R C -1.434 174.792 176.300 -0.125 0.000 1.001 423 R CA -0.828 55.224 56.100 -0.081 0.000 0.896 423 R CB 0.824 31.083 30.300 -0.069 0.000 1.218 423 R HN 0.699 nan 8.270 nan 0.000 0.462 424 I N 1.134 121.599 120.570 -0.174 0.000 2.730 424 I HA 0.640 4.810 4.170 -0.000 0.000 0.298 424 I C -0.149 175.715 176.117 -0.421 0.000 1.089 424 I CA -1.247 59.873 61.300 -0.299 0.000 1.041 424 I CB 2.141 39.964 38.000 -0.295 0.000 1.235 424 I HN 0.846 nan 8.210 nan 0.000 0.423 425 R N 3.973 124.134 120.500 -0.565 0.000 2.562 425 R HA 0.645 4.985 4.340 -0.000 0.000 0.298 425 R C -1.926 173.894 176.300 -0.801 0.000 0.961 425 R CA -0.403 55.396 56.100 -0.503 0.000 0.881 425 R CB 1.384 31.519 30.300 -0.274 0.000 1.159 425 R HN 0.369 nan 8.270 nan 0.000 0.450 426 F N 4.251 124.142 119.950 -0.098 0.000 2.434 426 F HA 0.360 4.887 4.527 -0.000 0.000 0.367 426 F C 1.160 176.849 175.800 -0.184 0.000 1.093 426 F CA 0.092 58.048 58.000 -0.073 0.000 1.085 426 F CB 1.620 40.627 39.000 0.012 0.000 1.322 426 F HN 0.952 nan 8.300 nan 0.000 0.452 427 G N 3.141 111.925 108.800 -0.027 0.000 2.690 427 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.334 427 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.334 427 G C 0.790 175.643 174.900 -0.078 0.000 1.250 427 G CA 0.979 46.045 45.100 -0.056 0.000 0.994 427 G HN 0.788 nan 8.290 nan 0.000 0.549 428 F N 0.810 120.718 119.950 -0.070 0.000 2.731 428 F HA 0.711 5.238 4.527 -0.000 0.000 0.304 428 F C 0.597 176.263 175.800 -0.224 0.000 1.133 428 F CA -0.384 57.522 58.000 -0.157 0.000 1.380 428 F CB -0.027 38.873 39.000 -0.168 0.000 1.079 428 F HN 0.176 nan 8.300 nan 0.000 0.550 429 L N 1.448 122.455 121.223 -0.360 0.000 2.325 429 L HA 0.491 4.830 4.340 -0.000 0.000 0.281 429 L C -0.440 176.342 176.870 -0.147 0.000 1.004 429 L CA -0.535 54.147 54.840 -0.265 0.000 0.823 429 L CB 1.943 43.867 42.059 -0.226 0.000 1.236 429 L HN -0.036 nan 8.230 nan 0.000 0.415 430 T N 2.599 117.067 114.554 -0.143 0.000 2.807 430 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 430 T C -0.296 174.339 174.700 -0.108 0.000 0.993 430 T CA -0.411 61.617 62.100 -0.121 0.000 0.970 430 T CB 2.072 70.894 68.868 -0.076 0.000 0.950 430 T HN 0.154 nan 8.240 nan 0.000 0.441 431 V N 3.819 123.624 119.914 -0.181 0.000 2.448 431 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 431 V C 0.087 176.103 176.094 -0.130 0.000 1.025 431 V CA -0.654 61.503 62.300 -0.238 0.000 0.859 431 V CB 1.798 33.287 31.823 -0.557 0.000 0.988 431 V HN 0.971 nan 8.190 nan 0.000 0.431 432 T N 3.841 118.355 114.554 -0.066 0.000 2.841 432 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 432 T C -0.214 174.488 174.700 0.004 0.000 1.000 432 T CA -0.544 61.540 62.100 -0.026 0.000 0.977 432 T CB 1.354 70.216 68.868 -0.011 0.000 0.979 432 T HN 0.598 nan 8.240 nan 0.000 0.446 433 N N 2.967 121.679 118.700 0.021 0.000 2.411 433 N HA 0.170 4.910 4.740 -0.000 0.000 0.259 433 N C 0.537 176.067 175.510 0.033 0.000 1.103 433 N CA -0.276 52.804 53.050 0.049 0.000 0.954 433 N CB 0.503 39.032 38.487 0.069 0.000 1.085 433 N HN 0.569 nan 8.380 nan 0.000 0.485 434 L N 2.034 123.277 121.223 0.034 0.000 2.585 434 L HA 0.393 4.733 4.340 -0.000 0.000 0.226 434 L C 1.121 178.007 176.870 0.026 0.000 1.113 434 L CA -0.144 54.710 54.840 0.025 0.000 0.876 434 L CB -0.090 41.983 42.059 0.023 0.000 1.072 434 L HN 0.625 nan 8.230 nan 0.000 0.468 435 G N -0.425 108.395 108.800 0.034 0.000 2.368 435 G HA2 0.344 4.304 3.960 -0.000 0.000 0.303 435 G HA3 0.344 4.304 3.960 -0.000 0.000 0.303 435 G C -1.805 173.120 174.900 0.041 0.000 1.590 435 G CA -0.658 44.462 45.100 0.033 0.000 0.938 435 G HN -0.290 nan 8.290 nan 0.000 0.675 436 V N 1.018 120.959 119.914 0.044 0.000 2.588 436 V HA 0.630 4.750 4.120 -0.000 0.000 0.304 436 V C -0.465 175.652 176.094 0.039 0.000 1.042 436 V CA -0.878 61.455 62.300 0.054 0.000 0.877 436 V CB 1.839 33.708 31.823 0.077 0.000 0.996 436 V HN 0.746 nan 8.190 nan 0.000 0.425 437 E N 2.295 122.517 120.200 0.037 0.000 2.145 437 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 437 E C -0.035 176.557 176.600 -0.014 0.000 0.906 437 E CA -0.377 56.035 56.400 0.019 0.000 0.761 437 E CB 1.767 31.489 29.700 0.036 0.000 1.116 437 E HN 0.787 nan 8.360 nan 0.000 0.408 438 N N 5.337 124.013 118.700 -0.040 0.000 2.500 438 N HA 0.263 5.003 4.740 -0.000 0.000 0.236 438 N C -0.000 175.413 175.510 -0.160 0.000 1.022 438 N CA -0.446 52.554 53.050 -0.082 0.000 0.935 438 N CB 0.529 38.992 38.487 -0.039 0.000 1.147 438 N HN 0.199 nan 8.380 nan 0.000 0.512 439 M N 0.322 119.712 119.600 -0.350 0.000 2.336 439 M HA 0.367 4.847 4.480 -0.000 0.000 0.256 439 M C 2.003 178.102 176.300 -0.334 0.000 1.176 439 M CA -0.394 54.630 55.300 -0.461 0.000 0.948 439 M CB -0.394 31.554 32.600 -1.087 0.000 1.393 439 M HN 0.686 nan 8.290 nan 0.000 0.528 440 N N 0.535 119.132 118.700 -0.172 0.000 2.106 440 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 440 N C 1.313 176.827 175.510 0.006 0.000 1.029 440 N CA 2.017 55.079 53.050 0.020 0.000 0.848 440 N CB -0.903 37.700 38.487 0.194 0.000 1.007 440 N HN 0.819 nan 8.380 nan 0.000 0.423 441 H N -2.586 116.445 119.070 -0.066 0.000 2.755 441 H HA 0.253 4.809 4.556 -0.000 0.000 0.273 441 H C -0.209 175.081 175.328 -0.063 0.000 1.055 441 H CA 0.230 56.220 56.048 -0.097 0.000 1.191 441 H CB -0.663 29.112 29.762 0.022 0.000 1.536 441 H HN 0.724 nan 8.280 nan 0.000 0.529 442 Y N -0.610 119.530 120.300 -0.268 0.000 2.656 442 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 442 Y C -1.645 174.278 175.900 0.038 0.000 1.179 442 Y CA -1.582 56.483 58.100 -0.058 0.000 1.050 442 Y CB 1.415 40.017 38.460 0.236 0.000 1.308 442 Y HN -0.211 nan 8.280 nan 0.000 0.456 443 K N 1.998 122.557 120.400 0.265 0.000 2.345 443 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 443 K C -1.460 175.340 176.600 0.333 0.000 0.934 443 K CA -1.138 55.258 56.287 0.182 0.000 0.801 443 K CB 2.401 34.990 32.500 0.148 0.000 1.137 443 K HN 0.662 nan 8.250 nan 0.000 0.424 444 K N 2.419 122.950 120.400 0.218 0.000 2.339 444 K HA 0.257 4.577 4.320 -0.000 0.000 0.264 444 K C -1.200 175.385 176.600 -0.025 0.000 0.986 444 K CA -0.266 56.041 56.287 0.034 0.000 0.866 444 K CB 1.259 33.812 32.500 0.087 0.000 1.103 444 K HN 0.472 nan 8.250 nan 0.000 0.441 445 T N 2.846 117.362 114.554 -0.064 0.000 2.779 445 T HA 0.216 4.566 4.350 -0.000 0.000 0.280 445 T C -0.597 174.074 174.700 -0.049 0.000 0.987 445 T CA -0.432 61.663 62.100 -0.008 0.000 0.966 445 T CB 1.508 70.393 68.868 0.028 0.000 0.933 445 T HN 0.444 nan 8.240 nan 0.000 0.442 446 T N 4.794 119.339 114.554 -0.015 0.000 2.771 446 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 446 T C -0.139 174.582 174.700 0.034 0.000 0.954 446 T CA -0.455 61.643 62.100 -0.002 0.000 1.045 446 T CB 0.154 69.023 68.868 0.003 0.000 0.917 446 T HN 0.315 nan 8.240 nan 0.000 0.484 447 L N 2.672 123.928 121.223 0.055 0.000 2.354 447 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 447 L C 0.186 177.097 176.870 0.069 0.000 1.005 447 L CA -0.924 53.956 54.840 0.066 0.000 0.819 447 L CB 2.140 44.261 42.059 0.103 0.000 1.311 447 L HN 0.569 nan 8.230 nan 0.000 0.423 448 E N 3.054 123.282 120.200 0.047 0.000 2.166 448 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 448 E C -1.386 175.255 176.600 0.068 0.000 0.941 448 E CA -0.601 55.839 56.400 0.066 0.000 0.784 448 E CB 1.514 31.240 29.700 0.043 0.000 1.115 448 E HN 0.466 nan 8.360 nan 0.000 0.399 449 I N 3.958 124.621 120.570 0.155 0.000 2.378 449 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 449 I C -0.548 175.733 176.117 0.274 0.000 0.992 449 I CA -0.926 60.486 61.300 0.186 0.000 1.154 449 I CB 1.197 39.411 38.000 0.356 0.000 1.315 449 I HN 0.513 nan 8.210 nan 0.000 0.448 450 H N 6.803 125.876 119.070 0.004 0.000 2.638 450 H HA 0.316 4.872 4.556 -0.000 0.000 0.317 450 H C -0.777 174.431 175.328 -0.200 0.000 1.006 450 H CA -0.819 55.205 56.048 -0.040 0.000 1.222 450 H CB 0.862 30.609 29.762 -0.025 0.000 1.419 450 H HN 0.457 nan 8.280 nan 0.000 0.489 451 N N 3.293 121.802 118.700 -0.319 0.000 2.415 451 N HA -0.009 4.731 4.740 -0.000 0.000 0.246 451 N C 0.513 175.822 175.510 -0.336 0.000 1.078 451 N CA 0.244 52.975 53.050 -0.530 0.000 0.942 451 N CB 0.807 38.621 38.487 -1.122 0.000 1.140 451 N HN 0.779 nan 8.380 nan 0.000 0.501 452 T N -0.469 113.854 114.554 -0.386 0.000 3.107 452 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 452 T C 1.391 175.994 174.700 -0.161 0.000 1.096 452 T CA 0.852 62.727 62.100 -0.375 0.000 1.012 452 T CB 0.124 68.751 68.868 -0.402 0.000 0.977 452 T HN 0.423 nan 8.240 nan 0.000 0.527 453 E N 2.602 122.705 120.200 -0.162 0.000 2.038 453 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 453 E C 1.850 178.361 176.600 -0.148 0.000 0.967 453 E CA 0.772 57.042 56.400 -0.216 0.000 0.816 453 E CB -0.956 28.445 29.700 -0.499 0.000 0.784 453 E HN 0.782 nan 8.360 nan 0.000 0.456 454 E N -0.521 119.597 120.200 -0.137 0.000 2.338 454 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 454 E C 0.036 176.668 176.600 0.053 0.000 1.007 454 E CA 0.608 57.002 56.400 -0.010 0.000 0.849 454 E CB 0.016 29.778 29.700 0.103 0.000 0.774 454 E HN 0.183 nan 8.360 nan 0.000 0.506 455 R N 0.507 121.035 120.500 0.047 0.000 3.261 455 R HA -0.164 4.176 4.340 -0.000 0.000 0.257 455 R C -0.565 175.854 176.300 0.199 0.000 1.014 455 R CA 0.872 57.053 56.100 0.135 0.000 0.681 455 R CB -3.117 27.238 30.300 0.092 0.000 1.155 455 R HN 0.457 nan 8.270 nan 0.000 0.424 456 Q N -1.107 118.854 119.800 0.268 0.000 2.421 456 Q HA 0.663 5.003 4.340 -0.000 0.000 0.280 456 Q C -0.719 175.542 176.000 0.435 0.000 1.085 456 Q CA -1.089 54.916 55.803 0.337 0.000 0.807 456 Q CB 2.904 31.915 28.738 0.456 0.000 1.405 456 Q HN 0.239 nan 8.270 nan 0.000 0.419 457 K N 1.020 121.618 120.400 0.330 0.000 2.375 457 K HA 0.614 4.934 4.320 -0.000 0.000 0.249 457 K C -1.156 175.609 176.600 0.275 0.000 0.942 457 K CA -0.770 55.688 56.287 0.285 0.000 0.806 457 K CB 2.643 35.171 32.500 0.046 0.000 1.227 457 K HN 0.370 nan 8.250 nan 0.000 0.430 458 R N 1.846 122.521 120.500 0.290 0.000 2.651 458 R HA 0.177 4.517 4.340 -0.000 0.000 0.278 458 R C -1.595 174.794 176.300 0.149 0.000 1.010 458 R CA -0.637 55.568 56.100 0.175 0.000 0.896 458 R CB 2.144 32.519 30.300 0.125 0.000 1.211 458 R HN 0.679 nan 8.270 nan 0.000 0.456 459 Q N 2.985 122.842 119.800 0.095 0.000 2.278 459 Q HA 0.451 4.791 4.340 -0.000 0.000 0.257 459 Q C -1.455 174.601 176.000 0.093 0.000 0.928 459 Q CA -0.609 55.245 55.803 0.085 0.000 0.932 459 Q CB 1.730 30.503 28.738 0.057 0.000 1.221 459 Q HN 0.380 nan 8.270 nan 0.000 0.434 460 V N 3.221 123.205 119.914 0.116 0.000 2.680 460 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 460 V C -0.457 175.697 176.094 0.101 0.000 1.052 460 V CA -0.706 61.677 62.300 0.139 0.000 0.908 460 V CB 2.309 34.278 31.823 0.244 0.000 1.001 460 V HN 0.848 nan 8.190 nan 0.000 0.431 461 T N 3.785 118.375 114.554 0.060 0.000 2.794 461 T HA 0.402 4.752 4.350 -0.000 0.000 0.280 461 T C -0.712 173.934 174.700 -0.090 0.000 0.987 461 T CA -0.256 61.794 62.100 -0.084 0.000 0.993 461 T CB 0.490 69.253 68.868 -0.176 0.000 0.939 461 T HN 0.709 nan 8.240 nan 0.000 0.449 462 H N 3.306 122.203 119.070 -0.288 0.000 2.539 462 H HA 0.425 4.981 4.556 -0.000 0.000 0.332 462 H C -1.585 173.535 175.328 -0.346 0.000 1.031 462 H CA -0.799 55.108 56.048 -0.235 0.000 1.206 462 H CB 0.399 29.975 29.762 -0.310 0.000 1.446 462 H HN 0.449 nan 8.280 nan 0.000 0.496 463 F N 3.248 123.028 119.950 -0.283 0.000 2.444 463 F HA 0.255 4.782 4.527 -0.000 0.000 0.342 463 F C 0.440 176.183 175.800 -0.094 0.000 1.121 463 F CA -0.573 57.402 58.000 -0.042 0.000 0.997 463 F CB 1.811 40.767 39.000 -0.074 0.000 1.130 463 F HN 0.451 nan 8.300 nan 0.000 0.454 464 Q N 4.258 124.226 119.800 0.281 0.000 2.341 464 Q HA 0.335 4.675 4.340 -0.000 0.000 0.268 464 Q C -1.581 174.542 176.000 0.204 0.000 1.013 464 Q CA -0.793 55.102 55.803 0.153 0.000 0.798 464 Q CB 1.234 30.063 28.738 0.153 0.000 1.253 464 Q HN 0.625 nan 8.270 nan 0.000 0.457 465 F N 4.894 124.715 119.950 -0.216 0.000 2.420 465 F HA 0.249 4.776 4.527 -0.000 0.000 0.352 465 F C -0.201 175.517 175.800 -0.136 0.000 1.108 465 F CA -0.126 57.605 58.000 -0.447 0.000 1.162 465 F CB 0.654 39.098 39.000 -0.927 0.000 1.118 465 F HN 0.670 nan 8.300 nan 0.000 0.510 466 L N 3.674 124.550 121.223 -0.578 0.000 2.664 466 L HA 0.166 4.506 4.340 -0.000 0.000 0.233 466 L C 0.972 177.596 176.870 -0.410 0.000 1.113 466 L CA 0.255 54.888 54.840 -0.345 0.000 0.896 466 L CB 0.125 42.061 42.059 -0.204 0.000 1.163 466 L HN 0.520 nan 8.230 nan 0.000 0.497 467 S N -0.453 114.730 115.700 -0.862 0.000 2.588 467 S HA 0.123 4.593 4.470 -0.000 0.000 0.245 467 S C -0.025 174.503 174.600 -0.119 0.000 1.021 467 S CA -0.505 57.397 58.200 -0.497 0.000 1.006 467 S CB 0.067 62.975 63.200 -0.486 0.000 0.830 467 S HN 0.270 nan 8.310 nan 0.000 0.468 475 S N -0.788 114.916 115.700 0.008 0.000 2.447 475 S HA 0.103 4.573 4.470 -0.000 0.000 0.233 475 S C 0.814 175.446 174.600 0.052 0.000 1.006 475 S CA 1.149 59.371 58.200 0.037 0.000 0.957 475 S CB 0.052 63.265 63.200 0.022 0.000 0.773 475 S HN 0.550 nan 8.310 nan 0.000 0.507 476 S N -0.564 115.164 115.700 0.047 0.000 2.538 476 S HA 0.729 5.199 4.470 -0.000 0.000 0.288 476 S C 0.177 174.808 174.600 0.052 0.000 1.108 476 S CA -0.259 57.963 58.200 0.038 0.000 0.971 476 S CB 1.620 64.826 63.200 0.010 0.000 1.041 476 S HN 0.460 nan 8.310 nan 0.000 0.483 477 A N 3.638 126.474 122.820 0.026 0.000 2.251 477 A HA 0.528 4.848 4.320 -0.000 0.000 0.209 477 A C 1.893 179.459 177.584 -0.031 0.000 1.187 477 A CA 0.799 52.831 52.037 -0.008 0.000 0.823 477 A CB -0.759 18.126 19.000 -0.192 0.000 0.846 477 A HN 1.147 nan 8.150 nan 0.000 0.486 478 A N 0.092 122.908 122.820 -0.007 0.000 1.877 478 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 478 A C 2.558 180.133 177.584 -0.015 0.000 1.186 478 A CA 2.207 54.245 52.037 0.001 0.000 0.620 478 A CB -1.190 17.806 19.000 -0.006 0.000 0.822 478 A HN 0.837 nan 8.150 nan 0.000 0.443 479 S N -0.387 115.297 115.700 -0.027 0.000 2.374 479 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 479 S C 1.982 176.709 174.600 0.212 0.000 1.037 479 S CA 1.934 60.107 58.200 -0.045 0.000 1.024 479 S CB -0.483 62.776 63.200 0.098 0.000 0.861 479 S HN 0.512 nan 8.310 nan 0.000 0.456 480 L N 0.937 122.187 121.223 0.046 0.000 2.072 480 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 480 L C 2.013 178.831 176.870 -0.088 0.000 1.079 480 L CA 1.184 55.871 54.840 -0.254 0.000 0.752 480 L CB -0.285 41.475 42.059 -0.499 0.000 0.906 480 L HN 0.389 nan 8.230 nan 0.000 0.436 481 I N -0.201 120.311 120.570 -0.098 0.000 2.315 481 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 481 I C 2.254 178.343 176.117 -0.047 0.000 1.117 481 I CA 1.576 62.787 61.300 -0.148 0.000 1.404 481 I CB -1.369 36.519 38.000 -0.186 0.000 1.071 481 I HN 0.388 nan 8.210 nan 0.000 0.419 482 D N 0.880 121.318 120.400 0.064 0.000 2.123 482 D HA -0.297 4.343 4.640 -0.000 0.000 0.196 482 D C 2.220 178.612 176.300 0.152 0.000 0.992 482 D CA 1.294 55.378 54.000 0.140 0.000 0.833 482 D CB -0.207 40.724 40.800 0.219 0.000 0.954 482 D HN 0.230 nan 8.370 nan 0.000 0.455 483 F N 0.634 120.622 119.950 0.064 0.000 2.102 483 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 483 F C 2.048 177.724 175.800 -0.208 0.000 1.105 483 F CA 1.203 59.136 58.000 -0.113 0.000 1.239 483 F CB -0.510 38.505 39.000 0.024 0.000 0.991 483 F HN 0.081 nan 8.300 nan 0.000 0.474 484 L N 0.643 121.791 121.223 -0.125 0.000 2.012 484 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 484 L C 2.918 179.603 176.870 -0.308 0.000 1.073 484 L CA 2.169 56.844 54.840 -0.276 0.000 0.748 484 L CB -0.755 41.069 42.059 -0.392 0.000 0.891 484 L HN 0.212 nan 8.230 nan 0.000 0.431 485 R N -0.813 119.551 120.500 -0.227 0.000 2.081 485 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 485 R C 1.957 178.131 176.300 -0.211 0.000 1.131 485 R CA 1.932 57.929 56.100 -0.172 0.000 0.960 485 R CB -2.002 28.251 30.300 -0.079 0.000 0.856 485 R HN 0.403 nan 8.270 nan 0.000 0.436 486 V N 0.558 120.292 119.914 -0.299 0.000 2.295 486 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 486 V C 2.604 178.343 176.094 -0.592 0.000 1.049 486 V CA 1.953 64.023 62.300 -0.384 0.000 1.024 486 V CB -0.390 31.137 31.823 -0.493 0.000 0.648 486 V HN 0.425 nan 8.190 nan 0.000 0.447 487 V N 0.188 119.566 119.914 -0.893 0.000 2.287 487 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 487 V C 2.841 178.752 176.094 -0.304 0.000 1.053 487 V CA 2.573 64.397 62.300 -0.794 0.000 1.027 487 V CB -0.913 30.520 31.823 -0.651 0.000 0.646 487 V HN 0.508 nan 8.190 nan 0.000 0.447 488 R N -0.095 120.273 120.500 -0.220 0.000 2.081 488 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 488 R C 2.391 178.644 176.300 -0.078 0.000 1.131 488 R CA 1.458 57.491 56.100 -0.112 0.000 0.960 488 R CB -2.251 27.983 30.300 -0.110 0.000 0.856 488 R HN 0.924 nan 8.270 nan 0.000 0.436 489 N N 0.883 119.528 118.700 -0.092 0.000 2.069 489 N HA -0.279 4.461 4.740 -0.000 0.000 0.191 489 N C 1.950 177.461 175.510 0.002 0.000 1.031 489 N CA 1.778 54.806 53.050 -0.037 0.000 0.852 489 N CB -0.598 37.873 38.487 -0.028 0.000 1.018 489 N HN 0.485 nan 8.380 nan 0.000 0.423 490 Q N 0.011 119.822 119.800 0.018 0.000 2.084 490 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 490 Q C 2.289 178.338 176.000 0.082 0.000 0.978 490 Q CA 2.310 58.181 55.803 0.112 0.000 0.844 490 Q CB -0.399 28.524 28.738 0.308 0.000 0.898 490 Q HN 0.761 nan 8.270 nan 0.000 0.426 491 Q N -0.435 119.394 119.800 0.049 0.000 2.061 491 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 491 Q C 2.117 178.128 176.000 0.018 0.000 0.984 491 Q CA 2.303 58.128 55.803 0.036 0.000 0.846 491 Q CB -0.879 27.869 28.738 0.017 0.000 0.902 491 Q HN 0.389 nan 8.270 nan 0.000 0.421 492 S N -1.109 114.595 115.700 0.007 0.000 2.356 492 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 492 S C 1.739 176.346 174.600 0.011 0.000 1.032 492 S CA 1.178 59.380 58.200 0.002 0.000 1.005 492 S CB -0.378 62.820 63.200 -0.004 0.000 0.867 492 S HN 0.413 nan 8.310 nan 0.000 0.449 493 L N 1.819 123.056 121.223 0.022 0.000 2.012 493 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 493 L C 2.905 179.791 176.870 0.027 0.000 1.073 493 L CA 2.040 56.897 54.840 0.028 0.000 0.748 493 L CB -1.724 40.360 42.059 0.042 0.000 0.891 493 L HN 0.450 nan 8.230 nan 0.000 0.431 494 A N -1.454 121.386 122.820 0.034 0.000 1.898 494 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 494 A C 2.378 179.971 177.584 0.015 0.000 1.181 494 A CA 1.703 53.758 52.037 0.030 0.000 0.620 494 A CB -0.782 18.243 19.000 0.042 0.000 0.819 494 A HN 0.229 nan 8.150 nan 0.000 0.442 495 V N 0.987 120.907 119.914 0.009 0.000 2.358 495 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 495 V C 2.968 179.060 176.094 -0.003 0.000 1.047 495 V CA 2.273 64.571 62.300 -0.003 0.000 1.035 495 V CB -0.795 31.023 31.823 -0.009 0.000 0.658 495 V HN 0.803 nan 8.190 nan 0.000 0.452 496 S N 1.026 116.727 115.700 0.002 0.000 2.402 496 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 496 S C 1.862 176.464 174.600 0.003 0.000 1.021 496 S CA 1.589 59.790 58.200 0.001 0.000 0.974 496 S CB -1.250 61.952 63.200 0.004 0.000 0.800 496 S HN 0.711 nan 8.310 nan 0.000 0.484 497 N N 0.999 119.703 118.700 0.007 0.000 2.409 497 N HA 0.284 5.024 4.740 -0.000 0.000 0.179 497 N C 1.005 176.517 175.510 0.004 0.000 1.032 497 N CA 0.937 53.992 53.050 0.008 0.000 0.898 497 N CB -0.576 37.919 38.487 0.014 0.000 0.971 497 N HN 0.552 nan 8.380 nan 0.000 0.441 508 E N 3.898 124.067 120.200 -0.052 0.000 2.415 508 E HA 0.251 4.601 4.350 -0.000 0.000 0.260 508 E C -1.804 174.767 176.600 -0.048 0.000 1.016 508 E CA -1.180 55.191 56.400 -0.049 0.000 0.924 508 E CB 0.471 30.138 29.700 -0.055 0.000 0.961 508 E HN 0.130 nan 8.360 nan 0.000 0.459 509 P HA 0.147 nan 4.420 nan 0.000 0.272 509 P C -2.584 174.707 177.300 -0.016 0.000 1.230 509 P CA -1.377 61.709 63.100 -0.023 0.000 0.788 509 P CB 0.086 31.771 31.700 -0.026 0.000 0.949 510 P HA 0.218 nan 4.420 nan 0.000 0.274 510 P C -0.258 177.064 177.300 0.037 0.000 1.231 510 P CA -0.012 63.102 63.100 0.023 0.000 0.790 510 P CB 0.646 32.410 31.700 0.107 0.000 0.951 511 I N 1.561 122.172 120.570 0.067 0.000 2.352 511 I HA 0.100 4.269 4.170 -0.000 0.000 0.290 511 I C 0.468 176.677 176.117 0.154 0.000 1.036 511 I CA -0.789 60.588 61.300 0.128 0.000 1.336 511 I CB 0.979 39.104 38.000 0.209 0.000 1.407 511 I HN 0.008 nan 8.210 nan 0.000 0.497 512 V N 7.958 127.926 119.914 0.090 0.000 2.508 512 V HA 0.142 4.262 4.120 -0.000 0.000 0.281 512 V C 0.190 176.337 176.094 0.089 0.000 1.041 512 V CA -0.189 62.157 62.300 0.076 0.000 1.016 512 V CB 1.293 33.131 31.823 0.025 0.000 0.984 512 V HN 0.398 nan 8.190 nan 0.000 0.478 513 V N 5.878 125.837 119.914 0.075 0.000 2.531 513 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 513 V C -0.529 175.582 176.094 0.029 0.000 1.034 513 V CA -0.667 61.605 62.300 -0.046 0.000 0.865 513 V CB 1.643 33.410 31.823 -0.094 0.000 0.995 513 V HN 1.166 nan 8.190 nan 0.000 0.424 514 H N 2.271 121.293 119.070 -0.079 0.000 2.928 514 H HA 0.911 5.467 4.556 -0.000 0.000 0.371 514 H C -0.286 174.991 175.328 -0.086 0.000 1.186 514 H CA -0.473 55.541 56.048 -0.057 0.000 1.134 514 H CB 1.746 31.490 29.762 -0.030 0.000 1.824 514 H HN 0.848 nan 8.280 nan 0.000 0.554 515 C N 0.179 119.519 119.300 0.068 0.000 3.299 515 C HA 0.611 5.071 4.460 -0.000 0.000 0.366 515 C C 1.943 177.014 174.990 0.135 0.000 3.078 515 C CA 0.082 59.099 59.018 -0.002 0.000 1.335 515 C CB 0.971 28.606 27.740 -0.176 0.000 3.510 515 C HN 1.049 nan 8.230 nan 0.000 0.476 516 S N 1.638 117.394 115.700 0.094 0.000 2.353 516 S HA -0.059 4.411 4.470 -0.000 0.000 0.222 516 S C 1.553 176.334 174.600 0.302 0.000 1.035 516 S CA 1.932 60.262 58.200 0.216 0.000 1.025 516 S CB -0.934 62.403 63.200 0.228 0.000 0.902 516 S HN 1.788 nan 8.310 nan 0.000 0.440 517 A N -0.140 122.807 122.820 0.211 0.000 2.382 517 A HA 0.646 4.966 4.320 -0.000 0.000 0.228 517 A C 1.570 179.234 177.584 0.133 0.000 1.217 517 A CA 0.472 52.645 52.037 0.228 0.000 0.923 517 A CB -0.360 18.705 19.000 0.108 0.000 0.979 517 A HN 1.626 nan 8.150 nan 0.000 0.515 518 G N 0.241 109.091 108.800 0.084 0.000 2.160 518 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 518 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 518 G C 0.686 175.621 174.900 0.059 0.000 1.022 518 G CA 0.888 46.027 45.100 0.065 0.000 0.741 518 G HN 1.332 nan 8.290 nan 0.000 0.508 519 I N -4.668 115.928 120.570 0.043 0.000 4.398 519 I HA 0.488 4.658 4.170 -0.000 0.000 0.310 519 I C 1.855 177.987 176.117 0.025 0.000 1.232 519 I CA 0.865 62.204 61.300 0.065 0.000 1.312 519 I CB -0.244 37.836 38.000 0.133 0.000 1.347 519 I HN 0.062 nan 8.210 nan 0.000 0.454 520 G N 1.745 110.520 108.800 -0.042 0.000 2.624 520 G HA2 0.041 4.001 3.960 -0.000 0.000 0.216 520 G HA3 0.041 4.001 3.960 -0.000 0.000 0.216 520 G C 1.597 176.422 174.900 -0.125 0.000 1.274 520 G CA 0.318 45.373 45.100 -0.074 0.000 0.856 520 G HN 0.163 nan 8.290 nan 0.000 0.555 521 R N -0.176 120.123 120.500 -0.335 0.000 2.096 521 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 521 R C 2.822 178.957 176.300 -0.275 0.000 1.127 521 R CA 1.636 57.352 56.100 -0.640 0.000 0.968 521 R CB -0.676 28.848 30.300 -1.294 0.000 0.861 521 R HN 0.289 nan 8.270 nan 0.000 0.440 522 T N 0.002 114.449 114.554 -0.178 0.000 2.708 522 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 522 T C 1.905 176.614 174.700 0.015 0.000 1.037 522 T CA 1.574 63.634 62.100 -0.067 0.000 1.146 522 T CB -0.490 68.351 68.868 -0.046 0.000 0.865 522 T HN 0.551 nan 8.240 nan 0.000 0.435 523 G N 0.981 109.794 108.800 0.021 0.000 2.418 523 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 523 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 523 G C 1.720 176.667 174.900 0.079 0.000 1.158 523 G CA 1.460 46.589 45.100 0.049 0.000 0.771 523 G HN 0.463 nan 8.290 nan 0.000 0.545 524 T N 0.728 115.370 114.554 0.148 0.000 2.708 524 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 524 T C 1.940 176.776 174.700 0.227 0.000 1.037 524 T CA 1.085 63.333 62.100 0.246 0.000 1.146 524 T CB -0.335 68.811 68.868 0.463 0.000 0.865 524 T HN 0.238 nan 8.240 nan 0.000 0.435 525 F N 1.480 121.512 119.950 0.137 0.000 2.069 525 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 525 F C 2.455 178.170 175.800 -0.142 0.000 1.113 525 F CA 1.119 59.145 58.000 0.043 0.000 1.214 525 F CB -0.633 38.395 39.000 0.048 0.000 0.978 525 F HN 0.163 nan 8.300 nan 0.000 0.474 526 C N -0.478 118.777 119.300 -0.075 0.000 2.440 526 C HA -0.107 4.353 4.460 -0.000 0.000 0.278 526 C C 2.994 177.791 174.990 -0.322 0.000 1.295 526 C CA 1.352 60.094 59.018 -0.459 0.000 1.738 526 C CB -1.334 26.034 27.740 -0.621 0.000 1.987 526 C HN 0.549 nan 8.230 nan 0.000 0.492 527 S N 1.134 116.726 115.700 -0.180 0.000 2.368 527 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 527 S C 1.740 176.210 174.600 -0.218 0.000 1.029 527 S CA 1.164 59.269 58.200 -0.159 0.000 0.988 527 S CB -0.343 62.818 63.200 -0.065 0.000 0.838 527 S HN 0.558 nan 8.310 nan 0.000 0.462 528 L N 1.201 122.281 121.223 -0.239 0.000 2.046 528 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 528 L C 2.421 179.070 176.870 -0.369 0.000 1.077 528 L CA 1.472 56.121 54.840 -0.317 0.000 0.747 528 L CB -0.602 41.256 42.059 -0.335 0.000 0.896 528 L HN 0.255 nan 8.230 nan 0.000 0.432 529 D N 0.412 120.563 120.400 -0.414 0.000 2.104 529 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 529 D C 2.143 178.317 176.300 -0.209 0.000 0.994 529 D CA 1.392 55.185 54.000 -0.345 0.000 0.830 529 D CB 0.005 40.611 40.800 -0.324 0.000 0.959 529 D HN 0.237 nan 8.370 nan 0.000 0.452 530 I N -0.254 120.213 120.570 -0.171 0.000 2.179 530 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 530 I C 2.546 178.527 176.117 -0.228 0.000 1.088 530 I CA 0.668 61.883 61.300 -0.140 0.000 1.357 530 I CB -0.226 37.631 38.000 -0.238 0.000 1.051 530 I HN 0.204 nan 8.210 nan 0.000 0.409 531 C N 0.595 119.745 119.300 -0.251 0.000 2.413 531 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 531 C C 2.713 177.525 174.990 -0.296 0.000 1.248 531 C CA 0.737 59.596 59.018 -0.265 0.000 1.742 531 C CB -1.011 26.570 27.740 -0.266 0.000 2.017 531 C HN 0.451 nan 8.230 nan 0.000 0.481 532 L N 0.709 121.745 121.223 -0.311 0.000 2.156 532 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 532 L C 2.830 179.533 176.870 -0.277 0.000 1.095 532 L CA 1.245 55.901 54.840 -0.306 0.000 0.770 532 L CB -0.695 41.125 42.059 -0.398 0.000 0.914 532 L HN 0.325 nan 8.230 nan 0.000 0.439 533 A N -0.326 122.314 122.820 -0.299 0.000 1.902 533 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 533 A C 2.271 179.477 177.584 -0.629 0.000 1.181 533 A CA 1.731 53.578 52.037 -0.316 0.000 0.623 533 A CB -0.501 18.399 19.000 -0.167 0.000 0.818 533 A HN 0.459 nan 8.150 nan 0.000 0.443 534 Q N -0.960 118.295 119.800 -0.908 0.000 2.119 534 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 534 Q C 1.981 177.721 176.000 -0.432 0.000 0.972 534 Q CA 1.530 56.723 55.803 -1.016 0.000 0.847 534 Q CB -0.209 28.094 28.738 -0.724 0.000 0.903 534 Q HN 0.551 nan 8.270 nan 0.000 0.433 535 L N 1.112 122.157 121.223 -0.297 0.000 2.046 535 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 535 L C 2.106 178.905 176.870 -0.119 0.000 1.077 535 L CA 2.031 56.773 54.840 -0.162 0.000 0.747 535 L CB -0.518 41.470 42.059 -0.118 0.000 0.896 535 L HN 0.272 nan 8.230 nan 0.000 0.432 536 E N -0.669 119.451 120.200 -0.134 0.000 2.049 536 E HA -0.308 4.042 4.350 -0.000 0.000 0.198 536 E C 2.158 178.722 176.600 -0.059 0.000 1.007 536 E CA 1.846 58.199 56.400 -0.078 0.000 0.809 536 E CB -0.150 29.503 29.700 -0.078 0.000 0.749 536 E HN 0.649 nan 8.360 nan 0.000 0.450 537 E N -0.328 119.827 120.200 -0.075 0.000 2.072 537 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 537 E C 1.903 178.505 176.600 0.003 0.000 0.982 537 E CA 0.784 57.184 56.400 0.000 0.000 0.803 537 E CB 0.192 29.955 29.700 0.106 0.000 0.755 537 E HN 0.272 nan 8.360 nan 0.000 0.453 538 L N -1.459 119.748 121.223 -0.027 0.000 2.701 538 L HA 0.326 4.666 4.340 -0.000 0.000 0.238 538 L C 1.349 178.205 176.870 -0.024 0.000 1.106 538 L CA 0.371 55.208 54.840 -0.006 0.000 0.898 538 L CB 0.747 42.816 42.059 0.018 0.000 1.188 538 L HN 0.331 nan 8.230 nan 0.000 0.508 539 G N 1.718 110.491 108.800 -0.045 0.000 2.155 539 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 539 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 539 G C 0.337 175.212 174.900 -0.042 0.000 0.983 539 G CA 0.670 45.747 45.100 -0.038 0.000 0.676 539 G HN 0.463 nan 8.290 nan 0.000 0.528 540 T N -2.309 112.210 114.554 -0.059 0.000 2.865 540 T HA 0.906 5.256 4.350 -0.000 0.000 0.294 540 T C -0.528 174.116 174.700 -0.093 0.000 1.119 540 T CA -0.279 61.786 62.100 -0.058 0.000 1.007 540 T CB 2.711 71.559 68.868 -0.033 0.000 1.225 540 T HN 1.615 nan 8.240 nan 0.000 0.515 541 L N -1.531 119.637 121.223 -0.091 0.000 2.600 541 L HA 0.873 5.213 4.340 -0.000 0.000 0.257 541 L C -1.367 175.447 176.870 -0.092 0.000 1.048 541 L CA -0.998 53.772 54.840 -0.116 0.000 0.869 541 L CB 1.920 43.882 42.059 -0.162 0.000 1.482 541 L HN 0.726 nan 8.230 nan 0.000 0.408 542 N N -0.051 118.602 118.700 -0.079 0.000 2.653 542 N HA 0.329 5.069 4.740 -0.000 0.000 0.261 542 N C 0.103 175.599 175.510 -0.023 0.000 1.216 542 N CA -0.243 52.791 53.050 -0.026 0.000 0.784 542 N CB 1.925 40.444 38.487 0.053 0.000 1.327 542 N HN 0.600 nan 8.380 nan 0.000 0.539 543 V N 2.697 122.530 119.914 -0.135 0.000 2.295 543 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 543 V C 1.965 178.126 176.094 0.112 0.000 1.049 543 V CA 1.565 63.742 62.300 -0.205 0.000 1.024 543 V CB -0.813 30.552 31.823 -0.763 0.000 0.648 543 V HN 0.616 nan 8.190 nan 0.000 0.447 544 F N 1.069 121.109 119.950 0.150 0.000 2.095 544 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 544 F C 2.669 178.583 175.800 0.190 0.000 1.104 544 F CA 2.408 60.584 58.000 0.295 0.000 1.232 544 F CB -0.334 38.830 39.000 0.274 0.000 0.987 544 F HN 0.059 nan 8.300 nan 0.000 0.475 545 Q N -0.715 119.293 119.800 0.347 0.000 2.123 545 Q HA -0.131 4.209 4.340 -0.000 0.000 0.199 545 Q C 2.316 178.417 176.000 0.167 0.000 0.966 545 Q CA 1.707 57.649 55.803 0.232 0.000 0.845 545 Q CB -1.026 27.855 28.738 0.238 0.000 0.907 545 Q HN 0.614 nan 8.270 nan 0.000 0.439 546 T N 0.673 115.326 114.554 0.164 0.000 2.684 546 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 546 T C 1.933 176.742 174.700 0.181 0.000 1.036 546 T CA 1.696 63.900 62.100 0.173 0.000 1.148 546 T CB -0.421 68.447 68.868 -0.001 0.000 0.863 546 T HN 0.274 nan 8.240 nan 0.000 0.436 547 V N 1.281 121.265 119.914 0.116 0.000 2.379 547 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 547 V C 2.722 178.833 176.094 0.028 0.000 1.044 547 V CA 1.659 64.029 62.300 0.117 0.000 1.036 547 V CB -0.789 31.178 31.823 0.240 0.000 0.664 547 V HN 0.423 nan 8.190 nan 0.000 0.453 548 S N -0.114 115.528 115.700 -0.096 0.000 2.359 548 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 548 S C 2.114 176.683 174.600 -0.053 0.000 1.035 548 S CA 1.818 59.921 58.200 -0.163 0.000 1.018 548 S CB -0.322 62.702 63.200 -0.294 0.000 0.876 548 S HN 0.541 nan 8.310 nan 0.000 0.448 549 R N 0.556 121.061 120.500 0.007 0.000 2.075 549 R HA 0.063 4.403 4.340 -0.000 0.000 0.232 549 R C 2.501 178.804 176.300 0.005 0.000 1.126 549 R CA 1.341 57.422 56.100 -0.032 0.000 0.963 549 R CB -0.359 29.862 30.300 -0.131 0.000 0.858 549 R HN 0.377 nan 8.270 nan 0.000 0.435 550 M N 0.716 120.409 119.600 0.156 0.000 2.108 550 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 550 M C 1.789 178.125 176.300 0.059 0.000 1.066 550 M CA 1.731 57.129 55.300 0.163 0.000 1.107 550 M CB 0.047 32.754 32.600 0.179 0.000 1.356 550 M HN 0.003 nan 8.290 nan 0.000 0.406 551 R N -0.614 119.897 120.500 0.019 0.000 2.285 551 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 551 R C 1.844 178.098 176.300 -0.077 0.000 1.068 551 R CA 1.571 57.651 56.100 -0.033 0.000 1.004 551 R CB -0.450 29.826 30.300 -0.039 0.000 0.873 551 R HN 0.581 nan 8.270 nan 0.000 0.467 552 T N -3.154 111.364 114.554 -0.060 0.000 3.100 552 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 552 T C 1.473 176.128 174.700 -0.075 0.000 1.118 552 T CA 0.382 62.434 62.100 -0.080 0.000 1.058 552 T CB 0.316 69.140 68.868 -0.074 0.000 0.953 552 T HN 0.217 nan 8.240 nan 0.000 0.515 553 Q N -0.059 119.718 119.800 -0.038 0.000 2.620 553 Q HA 0.332 4.672 4.340 -0.000 0.000 0.232 553 Q C 0.734 176.739 176.000 0.008 0.000 0.836 553 Q CA -0.200 55.602 55.803 -0.002 0.000 0.938 553 Q CB 0.637 29.404 28.738 0.048 0.000 1.242 553 Q HN 0.191 nan 8.270 nan 0.000 0.624 554 R N 1.700 122.214 120.500 0.022 0.000 2.278 554 R HA 0.449 4.789 4.340 -0.000 0.000 0.322 554 R C -1.164 175.113 176.300 -0.038 0.000 1.058 554 R CA -0.153 55.959 56.100 0.021 0.000 0.991 554 R CB 0.526 30.862 30.300 0.060 0.000 1.140 554 R HN 0.204 nan 8.270 nan 0.000 0.518 555 A N 3.346 126.079 122.820 -0.144 0.000 2.561 555 A HA 0.228 4.548 4.320 -0.000 0.000 0.234 555 A C -0.122 177.199 177.584 -0.438 0.000 1.055 555 A CA 0.521 52.268 52.037 -0.484 0.000 0.756 555 A CB -0.527 18.017 19.000 -0.760 0.000 0.986 555 A HN 0.893 nan 8.150 nan 0.000 0.505 556 F N -0.181 119.828 119.950 0.098 0.000 2.699 556 F HA -0.201 4.326 4.527 0.000 0.000 0.343 556 F C 0.959 176.803 175.800 0.074 0.000 0.633 556 F CA 0.504 58.544 58.000 0.067 0.000 1.365 556 F CB -2.531 36.493 39.000 0.040 0.000 1.795 556 F HN 0.397 nan 8.300 nan 0.000 0.304 557 S N 3.036 118.833 115.700 0.161 0.000 2.546 557 S HA 0.436 4.906 4.470 -0.000 0.000 0.290 557 S C 0.451 175.158 174.600 0.178 0.000 1.290 557 S CA 0.256 58.539 58.200 0.139 0.000 1.069 557 S CB 0.388 63.647 63.200 0.098 0.000 0.846 557 S HN 0.312 nan 8.310 nan 0.000 0.495 558 I N 2.087 122.755 120.570 0.164 0.000 7.754 558 I HA -0.162 4.008 4.170 -0.000 0.000 0.126 558 I C 0.811 177.047 176.117 0.199 0.000 1.845 558 I CA 0.365 61.776 61.300 0.186 0.000 2.038 558 I CB -1.413 36.765 38.000 0.296 0.000 3.707 558 I HN 0.869 nan 8.210 nan 0.000 0.169 559 Q N 3.282 123.123 119.800 0.069 0.000 2.391 559 Q HA 0.095 4.435 4.340 -0.000 0.000 0.211 559 Q C 0.765 176.750 176.000 -0.025 0.000 0.908 559 Q CA 1.454 57.297 55.803 0.067 0.000 0.920 559 Q CB 0.687 29.422 28.738 -0.004 0.000 1.056 559 Q HN 0.844 nan 8.270 nan 0.000 0.523 560 T N -4.292 110.104 114.554 -0.263 0.000 2.906 560 T HA 0.393 4.743 4.350 -0.000 0.000 0.295 560 T C -2.473 171.703 174.700 -0.873 0.000 1.061 560 T CA -2.061 59.790 62.100 -0.414 0.000 1.000 560 T CB 1.644 70.385 68.868 -0.212 0.000 1.103 560 T HN -0.244 nan 8.240 nan 0.000 0.486 561 P HA -0.128 nan 4.420 nan 0.000 0.216 561 P C 1.377 178.375 177.300 -0.503 0.000 1.153 561 P CA 1.123 63.685 63.100 -0.896 0.000 0.858 561 P CB 0.196 31.141 31.700 -1.259 0.000 0.789 562 E N -0.056 119.944 120.200 -0.333 0.000 2.106 562 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 562 E C 2.079 178.794 176.600 0.192 0.000 0.984 562 E CA 1.468 57.950 56.400 0.137 0.000 0.806 562 E CB -0.796 29.003 29.700 0.165 0.000 0.750 562 E HN 0.253 nan 8.360 nan 0.000 0.458 563 Q N -1.244 118.589 119.800 0.055 0.000 2.124 563 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 563 Q C 1.860 178.022 176.000 0.270 0.000 0.977 563 Q CA 1.616 57.513 55.803 0.157 0.000 0.850 563 Q CB -0.337 28.441 28.738 0.067 0.000 0.901 563 Q HN 0.392 nan 8.270 nan 0.000 0.429 564 Y N -0.316 120.006 120.300 0.038 0.000 2.145 564 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 564 Y C 2.128 178.279 175.900 0.419 0.000 1.145 564 Y CA 1.517 59.728 58.100 0.184 0.000 1.148 564 Y CB -0.274 38.259 38.460 0.122 0.000 0.981 564 Y HN 0.162 nan 8.280 nan 0.000 0.507 565 Y N -0.244 120.251 120.300 0.326 0.000 2.224 565 Y HA -0.267 4.283 4.550 -0.000 0.000 0.289 565 Y C 2.212 178.270 175.900 0.264 0.000 1.146 565 Y CA 1.228 59.527 58.100 0.331 0.000 1.182 565 Y CB -1.280 37.438 38.460 0.431 0.000 0.983 565 Y HN 0.286 nan 8.280 nan 0.000 0.524 566 F N -0.159 119.878 119.950 0.144 0.000 2.161 566 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 566 F C 2.347 178.124 175.800 -0.039 0.000 1.089 566 F CA 1.565 59.559 58.000 -0.011 0.000 1.282 566 F CB -0.861 38.157 39.000 0.032 0.000 1.010 566 F HN 0.103 nan 8.300 nan 0.000 0.485 567 C N -0.242 119.021 119.300 -0.062 0.000 2.413 567 C HA -0.220 4.240 4.460 -0.000 0.000 0.276 567 C C 2.538 177.326 174.990 -0.337 0.000 1.236 567 C CA 1.213 60.069 59.018 -0.271 0.000 1.735 567 C CB -1.633 25.960 27.740 -0.245 0.000 2.031 567 C HN 0.549 nan 8.230 nan 0.000 0.474 568 Y N 1.275 121.442 120.300 -0.222 0.000 2.097 568 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 568 Y C 2.556 178.329 175.900 -0.212 0.000 1.152 568 Y CA 1.820 59.833 58.100 -0.146 0.000 1.136 568 Y CB -0.461 38.017 38.460 0.029 0.000 0.975 568 Y HN 0.311 nan 8.280 nan 0.000 0.498 569 K N -0.383 119.929 120.400 -0.147 0.000 2.057 569 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 569 K C 2.361 178.772 176.600 -0.315 0.000 1.049 569 K CA 1.123 57.253 56.287 -0.262 0.000 0.931 569 K CB -0.411 31.856 32.500 -0.387 0.000 0.714 569 K HN 0.301 nan 8.250 nan 0.000 0.440 570 A N 1.523 124.006 122.820 -0.562 0.000 1.902 570 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 570 A C 2.122 179.529 177.584 -0.296 0.000 1.181 570 A CA 1.291 52.976 52.037 -0.586 0.000 0.623 570 A CB -0.585 17.814 19.000 -1.002 0.000 0.818 570 A HN 0.173 nan 8.150 nan 0.000 0.443 571 I N -0.427 119.984 120.570 -0.266 0.000 2.179 571 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 571 I C 2.402 178.520 176.117 0.001 0.000 1.088 571 I CA 1.215 62.438 61.300 -0.129 0.000 1.357 571 I CB -0.352 37.549 38.000 -0.165 0.000 1.051 571 I HN 0.290 nan 8.210 nan 0.000 0.409 572 L N 0.272 121.475 121.223 -0.033 0.000 2.056 572 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 572 L C 2.637 179.498 176.870 -0.015 0.000 1.078 572 L CA 1.382 56.219 54.840 -0.005 0.000 0.749 572 L CB -0.544 41.517 42.059 0.004 0.000 0.901 572 L HN 0.315 nan 8.230 nan 0.000 0.433 573 E N 0.272 120.449 120.200 -0.039 0.000 2.051 573 E HA -0.289 4.061 4.350 -0.000 0.000 0.192 573 E C 2.179 178.782 176.600 0.005 0.000 0.991 573 E CA 1.455 57.835 56.400 -0.034 0.000 0.799 573 E CB -0.173 29.491 29.700 -0.060 0.000 0.748 573 E HN 0.360 nan 8.360 nan 0.000 0.449 574 F N 1.336 121.210 119.950 -0.127 0.000 2.095 574 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 574 F C 2.101 177.847 175.800 -0.090 0.000 1.104 574 F CA 1.862 59.794 58.000 -0.113 0.000 1.232 574 F CB -0.682 38.235 39.000 -0.140 0.000 0.987 574 F HN 0.107 nan 8.300 nan 0.000 0.475 575 A N 0.038 122.815 122.820 -0.072 0.000 1.892 575 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 575 A C 2.100 179.568 177.584 -0.194 0.000 1.188 575 A CA 2.232 54.165 52.037 -0.172 0.000 0.631 575 A CB -1.492 17.493 19.000 -0.026 0.000 0.822 575 A HN 0.477 nan 8.150 nan 0.000 0.447 576 E N -0.355 119.772 120.200 -0.122 0.000 2.051 576 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 576 E C 2.363 178.882 176.600 -0.134 0.000 0.991 576 E CA 1.988 58.326 56.400 -0.104 0.000 0.799 576 E CB -0.557 29.104 29.700 -0.065 0.000 0.748 576 E HN 0.678 nan 8.360 nan 0.000 0.449 577 K N 0.185 120.492 120.400 -0.155 0.000 2.103 577 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 577 K C 2.015 178.484 176.600 -0.219 0.000 1.048 577 K CA 1.815 58.006 56.287 -0.160 0.000 0.930 577 K CB -0.694 31.725 32.500 -0.135 0.000 0.716 577 K HN 0.520 nan 8.250 nan 0.000 0.444 578 E N -1.075 118.908 120.200 -0.362 0.000 2.511 578 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 578 E C 1.214 177.674 176.600 -0.232 0.000 1.066 578 E CA 0.740 56.915 56.400 -0.376 0.000 0.871 578 E CB 0.008 29.301 29.700 -0.678 0.000 0.863 578 E HN 0.690 nan 8.360 nan 0.000 0.520 579 G N 1.547 110.241 108.800 -0.178 0.000 2.147 579 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 579 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 579 G C 0.857 175.692 174.900 -0.107 0.000 1.005 579 G CA 0.684 45.713 45.100 -0.118 0.000 0.713 579 G HN 0.277 nan 8.290 nan 0.000 0.515 580 M N -0.599 118.924 119.600 -0.129 0.000 2.506 580 M HA 0.183 4.663 4.480 -0.000 0.000 0.260 580 M C 1.342 177.604 176.300 -0.064 0.000 1.104 580 M CA 0.651 55.894 55.300 -0.096 0.000 1.112 580 M CB 0.259 32.795 32.600 -0.106 0.000 1.401 580 M HN 0.141 nan 8.290 nan 0.000 0.473 581 V N 0.000 119.877 119.914 -0.061 0.000 2.409 581 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 581 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 581 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 581 V HN 0.000 nan 8.190 nan 0.000 0.556