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 3cs9_1_B DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LXXXTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GXXXXXXXXX XXXXXXXXXP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQES 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 233 D HA 0.000 nan 4.640 nan 0.000 0.175 233 D C 0.000 176.345 176.300 0.076 0.000 2.045 233 D CA 0.000 54.064 54.000 0.107 0.000 0.868 233 D CB 0.000 40.890 40.800 0.149 0.000 0.688 234 K N 1.492 121.890 120.400 -0.003 0.000 2.362 234 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 234 K C 0.942 177.421 176.600 -0.202 0.000 1.046 234 K CA 0.636 56.836 56.287 -0.145 0.000 0.952 234 K CB 0.019 32.355 32.500 -0.273 0.000 0.753 234 K HN 0.426 nan 8.250 nan 0.000 0.466 235 W N 1.964 123.278 121.300 0.025 0.000 2.584 235 W HA 0.089 4.748 4.660 -0.001 0.000 0.264 235 W C 0.455 176.984 176.519 0.016 0.000 1.264 235 W CA -0.297 57.059 57.345 0.018 0.000 1.306 235 W CB 0.077 29.540 29.460 0.006 0.000 1.110 235 W HN 0.070 nan 8.180 nan 0.000 0.606 236 E N 2.033 122.356 120.200 0.204 0.000 2.366 236 E HA 0.109 4.458 4.350 -0.000 0.000 0.266 236 E C 0.088 176.742 176.600 0.089 0.000 1.015 236 E CA 0.410 56.891 56.400 0.136 0.000 0.906 236 E CB 0.075 29.839 29.700 0.107 0.000 0.979 236 E HN 0.142 nan 8.360 nan 0.000 0.443 237 M N 1.514 121.155 119.600 0.068 0.000 2.704 237 M HA 0.588 5.068 4.480 -0.000 0.000 0.284 237 M C -0.545 175.768 176.300 0.023 0.000 1.275 237 M CA -1.269 54.058 55.300 0.044 0.000 0.811 237 M CB 1.451 34.054 32.600 0.005 0.000 1.741 237 M HN 0.109 nan 8.290 nan 0.000 0.458 238 E N 1.263 121.481 120.200 0.031 0.000 2.257 238 E HA 0.184 4.533 4.350 -0.000 0.000 0.278 238 E C 0.677 177.273 176.600 -0.005 0.000 1.049 238 E CA 0.264 56.672 56.400 0.013 0.000 0.876 238 E CB 0.932 30.654 29.700 0.037 0.000 1.035 238 E HN 0.714 nan 8.360 nan 0.000 0.419 239 R N 2.579 123.042 120.500 -0.062 0.000 2.261 239 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 239 R C 1.265 177.574 176.300 0.015 0.000 1.141 239 R CA 1.700 57.740 56.100 -0.100 0.000 1.001 239 R CB 0.027 30.142 30.300 -0.308 0.000 0.866 239 R HN 0.473 nan 8.270 nan 0.000 0.468 240 T N -0.104 114.456 114.554 0.010 0.000 3.113 240 T HA -0.015 4.335 4.350 -0.000 0.000 0.256 240 T C 0.362 175.104 174.700 0.071 0.000 1.131 240 T CA 0.687 62.807 62.100 0.033 0.000 1.074 240 T CB -0.031 68.846 68.868 0.016 0.000 0.944 240 T HN 0.272 nan 8.240 nan 0.000 0.516 241 D N 0.721 121.173 120.400 0.087 0.000 2.348 241 D HA 0.058 4.698 4.640 -0.000 0.000 0.216 241 D C 0.163 176.566 176.300 0.172 0.000 0.970 241 D CA 0.608 54.701 54.000 0.155 0.000 0.889 241 D CB 0.175 41.070 40.800 0.158 0.000 0.912 241 D HN 0.332 nan 8.370 nan 0.000 0.524 242 I N 0.592 121.228 120.570 0.111 0.000 2.433 242 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 242 I C -0.039 176.126 176.117 0.081 0.000 1.001 242 I CA -0.483 60.875 61.300 0.096 0.000 1.119 242 I CB 1.703 39.736 38.000 0.054 0.000 1.289 242 I HN -0.339 nan 8.210 nan 0.000 0.438 243 T N 6.466 121.060 114.554 0.068 0.000 2.728 243 T HA 0.373 4.722 4.350 -0.000 0.000 0.296 243 T C 0.492 175.198 174.700 0.011 0.000 0.940 243 T CA -0.541 61.582 62.100 0.038 0.000 1.013 243 T CB 0.475 69.364 68.868 0.036 0.000 0.912 243 T HN 0.249 nan 8.240 nan 0.000 0.484 244 M N 4.200 123.794 119.600 -0.010 0.000 2.143 244 M HA 0.275 4.755 4.480 -0.000 0.000 0.348 244 M C 0.616 176.914 176.300 -0.002 0.000 1.375 244 M CA 0.037 55.309 55.300 -0.047 0.000 1.124 244 M CB 0.234 32.758 32.600 -0.128 0.000 1.669 244 M HN 0.550 nan 8.290 nan 0.000 0.469 245 K N 0.933 121.355 120.400 0.037 0.000 2.836 245 K HA 0.291 4.611 4.320 -0.000 0.000 0.300 245 K C -0.133 176.583 176.600 0.193 0.000 1.004 245 K CA -0.720 55.622 56.287 0.092 0.000 1.140 245 K CB 0.293 32.833 32.500 0.068 0.000 1.458 245 K HN 0.477 nan 8.250 nan 0.000 0.550 246 H N 1.104 120.246 119.070 0.122 0.000 2.546 246 H HA 0.126 4.682 4.556 -0.001 0.000 0.365 246 H C -0.650 174.781 175.328 0.171 0.000 1.220 246 H CA 0.157 56.304 56.048 0.164 0.000 1.386 246 H CB 0.691 30.506 29.762 0.088 0.000 1.510 246 H HN 0.142 nan 8.280 nan 0.000 0.591 247 K N 2.631 122.615 120.400 -0.693 0.000 2.489 247 K HA 0.054 4.374 4.320 -0.000 0.000 0.278 247 K C -0.230 176.231 176.600 -0.231 0.000 1.000 247 K CA 0.172 56.076 56.287 -0.638 0.000 1.012 247 K CB 0.344 32.386 32.500 -0.762 0.000 0.903 247 K HN 0.401 nan 8.250 nan 0.000 0.485 248 L N 1.182 122.333 121.223 -0.120 0.000 2.436 248 L HA 0.152 4.491 4.340 -0.000 0.000 0.265 248 L C 1.232 178.192 176.870 0.149 0.000 1.168 248 L CA -0.052 54.825 54.840 0.062 0.000 0.815 248 L CB 0.621 42.690 42.059 0.017 0.000 1.109 248 L HN 0.941 nan 8.230 nan 0.000 0.462 249 G N 1.948 110.867 108.800 0.198 0.000 2.395 249 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.292 249 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.292 249 G C 0.875 175.761 174.900 -0.023 0.000 0.953 249 G CA 0.399 45.576 45.100 0.129 0.000 1.207 249 G HN 1.356 nan 8.290 nan 0.000 0.503 250 G N -0.610 108.204 108.800 0.024 0.000 2.332 250 G HA2 0.222 4.182 3.960 -0.000 0.000 0.277 250 G HA3 0.222 4.182 3.960 -0.000 0.000 0.277 250 G C 2.016 176.873 174.900 -0.071 0.000 0.884 250 G CA 1.039 46.141 45.100 0.003 0.000 1.251 250 G HN 2.558 nan 8.290 nan 0.000 0.462 251 G N -0.105 108.633 108.800 -0.104 0.000 2.186 251 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.266 251 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.266 251 G C 1.249 176.040 174.900 -0.182 0.000 0.982 251 G CA 1.363 46.381 45.100 -0.137 0.000 0.670 251 G HN 1.787 nan 8.290 nan 0.000 0.533 252 Q N -1.029 118.582 119.800 -0.315 0.000 2.472 252 Q HA 0.109 4.449 4.340 -0.000 0.000 0.208 252 Q C 1.272 176.917 176.000 -0.592 0.000 0.958 252 Q CA 1.102 56.623 55.803 -0.471 0.000 0.932 252 Q CB -0.057 28.320 28.738 -0.600 0.000 1.007 252 Q HN 0.643 nan 8.270 nan 0.000 0.508 253 Y N 0.248 120.434 120.300 -0.190 0.000 2.660 253 Y HA 0.410 4.960 4.550 -0.001 0.000 0.254 253 Y C 1.386 177.194 175.900 -0.154 0.000 1.176 253 Y CA -0.137 57.819 58.100 -0.240 0.000 1.195 253 Y CB 0.650 38.853 38.460 -0.429 0.000 1.190 253 Y HN 0.273 nan 8.280 nan 0.000 0.535 254 G N 0.912 109.691 108.800 -0.034 0.000 2.582 254 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.288 254 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.288 254 G C 0.172 175.017 174.900 -0.092 0.000 1.247 254 G CA -0.001 45.077 45.100 -0.036 0.000 0.972 254 G HN 0.237 nan 8.290 nan 0.000 0.557 255 E N 0.915 121.099 120.200 -0.027 0.000 2.467 255 E HA 0.360 4.710 4.350 -0.000 0.000 0.321 255 E C 0.022 176.614 176.600 -0.013 0.000 1.388 255 E CA 0.235 56.624 56.400 -0.018 0.000 1.508 255 E CB -0.045 29.759 29.700 0.174 0.000 1.250 255 E HN 0.449 nan 8.360 nan 0.000 0.500 256 V N 1.943 121.698 119.914 -0.266 0.000 2.540 256 V HA 0.366 4.485 4.120 -0.000 0.000 0.302 256 V C -0.781 175.091 176.094 -0.369 0.000 1.035 256 V CA -0.847 61.362 62.300 -0.152 0.000 0.873 256 V CB 1.069 32.820 31.823 -0.121 0.000 0.992 256 V HN 0.230 nan 8.190 nan 0.000 0.428 257 Y N 1.108 121.370 120.300 -0.062 0.000 2.462 257 Y HA 0.440 4.989 4.550 -0.000 0.000 0.346 257 Y C 0.341 176.224 175.900 -0.029 0.000 0.976 257 Y CA -0.869 57.192 58.100 -0.065 0.000 1.044 257 Y CB 1.613 40.015 38.460 -0.096 0.000 1.230 257 Y HN 0.639 nan 8.280 nan 0.000 0.455 258 E N 1.116 121.409 120.200 0.154 0.000 2.414 258 E HA 0.425 4.775 4.350 -0.000 0.000 0.263 258 E C -0.210 176.417 176.600 0.044 0.000 1.000 258 E CA 0.138 56.599 56.400 0.102 0.000 0.914 258 E CB 0.559 30.296 29.700 0.063 0.000 0.948 258 E HN 0.897 nan 8.360 nan 0.000 0.444 259 G N 1.388 110.181 108.800 -0.011 0.000 2.694 259 G HA2 0.538 4.498 3.960 -0.000 0.000 0.290 259 G HA3 0.538 4.498 3.960 -0.000 0.000 0.290 259 G C -1.482 173.409 174.900 -0.014 0.000 1.386 259 G CA -0.564 44.526 45.100 -0.016 0.000 0.872 259 G HN 0.429 nan 8.290 nan 0.000 0.475 260 V N 0.114 120.047 119.914 0.033 0.000 2.577 260 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 260 V C -1.232 174.986 176.094 0.207 0.000 1.042 260 V CA -0.851 61.502 62.300 0.087 0.000 0.872 260 V CB 2.057 33.909 31.823 0.050 0.000 0.998 260 V HN 0.733 nan 8.190 nan 0.000 0.423 261 W N 5.109 126.443 121.300 0.056 0.000 2.433 261 W HA 0.428 5.088 4.660 -0.001 0.000 0.331 261 W C 0.968 177.552 176.519 0.107 0.000 1.110 261 W CA -1.296 56.118 57.345 0.115 0.000 1.450 261 W CB 0.686 30.250 29.460 0.173 0.000 1.348 261 W HN 0.710 nan 8.180 nan 0.000 0.415 262 K N 3.433 124.061 120.400 0.380 0.000 2.009 262 K HA -0.243 4.076 4.320 -0.000 0.000 0.210 262 K C 1.948 178.553 176.600 0.007 0.000 1.049 262 K CA 2.018 58.394 56.287 0.148 0.000 0.929 262 K CB 0.132 32.703 32.500 0.118 0.000 0.714 262 K HN 0.298 nan 8.250 nan 0.000 0.440 263 K N -0.127 120.224 120.400 -0.081 0.000 2.059 263 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 263 K C 1.685 177.936 176.600 -0.582 0.000 1.050 263 K CA 1.924 57.951 56.287 -0.434 0.000 0.927 263 K CB -0.191 31.859 32.500 -0.750 0.000 0.714 263 K HN 0.247 nan 8.250 nan 0.000 0.447 264 Y N 0.093 120.207 120.300 -0.311 0.000 2.458 264 Y HA 0.202 4.751 4.550 -0.000 0.000 0.256 264 Y C 0.257 176.066 175.900 -0.152 0.000 1.159 264 Y CA -0.378 57.539 58.100 -0.304 0.000 1.261 264 Y CB 0.442 38.577 38.460 -0.541 0.000 1.119 264 Y HN -0.165 nan 8.280 nan 0.000 0.524 265 S N 1.678 117.393 115.700 0.025 0.000 3.292 265 S HA -0.196 4.273 4.470 -0.000 0.000 0.360 265 S C -0.622 174.013 174.600 0.058 0.000 0.930 265 S CA 0.394 58.618 58.200 0.039 0.000 1.317 265 S CB -1.216 61.987 63.200 0.006 0.000 0.920 265 S HN 0.351 nan 8.310 nan 0.000 0.540 266 L N 2.447 123.737 121.223 0.111 0.000 2.415 266 L HA 0.471 4.810 4.340 -0.000 0.000 0.268 266 L C 0.293 177.234 176.870 0.118 0.000 0.984 266 L CA 0.055 54.964 54.840 0.114 0.000 0.853 266 L CB 1.412 43.554 42.059 0.140 0.000 1.215 266 L HN 0.227 nan 8.230 nan 0.000 0.419 267 T N 4.165 118.721 114.554 0.005 0.000 2.946 267 T HA 0.476 4.826 4.350 -0.000 0.000 0.311 267 T C 0.023 174.732 174.700 0.015 0.000 1.063 267 T CA 0.629 62.659 62.100 -0.116 0.000 1.139 267 T CB 0.388 69.011 68.868 -0.409 0.000 0.994 267 T HN 0.653 nan 8.240 nan 0.000 0.547 268 V N -0.762 119.173 119.914 0.036 0.000 3.202 268 V HA 0.987 5.107 4.120 -0.000 0.000 0.306 268 V C -0.801 175.405 176.094 0.186 0.000 1.283 268 V CA -1.582 60.815 62.300 0.163 0.000 1.065 268 V CB 1.766 33.675 31.823 0.143 0.000 1.079 268 V HN 1.013 nan 8.190 nan 0.000 0.448 269 A N 0.837 123.765 122.820 0.180 0.000 2.330 269 A HA 0.912 5.232 4.320 -0.000 0.000 0.327 269 A C -0.775 176.823 177.584 0.023 0.000 1.155 269 A CA -0.694 51.415 52.037 0.120 0.000 0.803 269 A CB 1.592 20.628 19.000 0.060 0.000 1.208 269 A HN 1.613 nan 8.150 nan 0.000 0.477 270 V N 2.590 122.505 119.914 0.002 0.000 2.482 270 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 270 V C -0.054 176.059 176.094 0.031 0.000 1.026 270 V CA -0.708 61.553 62.300 -0.066 0.000 0.856 270 V CB 1.333 32.998 31.823 -0.263 0.000 1.001 270 V HN 0.957 nan 8.190 nan 0.000 0.424 271 K N 2.460 122.905 120.400 0.076 0.000 2.130 271 K HA 0.695 5.015 4.320 -0.000 0.000 0.268 271 K C -0.556 176.281 176.600 0.395 0.000 0.983 271 K CA -0.151 56.258 56.287 0.203 0.000 0.893 271 K CB 1.596 34.185 32.500 0.149 0.000 1.066 271 K HN 0.718 nan 8.250 nan 0.000 0.450 272 T N 3.545 118.355 114.554 0.427 0.000 2.893 272 T HA 0.535 4.885 4.350 -0.000 0.000 0.293 272 T C -1.605 173.176 174.700 0.134 0.000 1.027 272 T CA -0.650 61.662 62.100 0.353 0.000 0.988 272 T CB 1.046 70.048 68.868 0.223 0.000 1.043 272 T HN 0.518 nan 8.240 nan 0.000 0.461 278 M N 0.725 120.327 119.600 0.004 0.000 2.254 278 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 278 M C 1.774 178.069 176.300 -0.007 0.000 1.066 278 M CA 1.684 56.983 55.300 -0.003 0.000 1.123 278 M CB -0.348 32.253 32.600 0.000 0.000 1.388 278 M HN 0.663 nan 8.290 nan 0.000 0.425 279 E N -1.003 119.196 120.200 -0.001 0.000 2.478 279 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 279 E C 1.825 178.423 176.600 -0.004 0.000 1.046 279 E CA 0.582 56.989 56.400 0.010 0.000 0.870 279 E CB -0.102 29.614 29.700 0.026 0.000 0.818 279 E HN 0.325 nan 8.360 nan 0.000 0.527 280 V N 1.411 121.283 119.914 -0.070 0.000 2.392 280 V HA -0.293 3.826 4.120 -0.000 0.000 0.249 280 V C 2.373 178.401 176.094 -0.111 0.000 1.059 280 V CA 2.176 64.359 62.300 -0.194 0.000 1.051 280 V CB -0.430 31.209 31.823 -0.306 0.000 0.658 280 V HN 0.284 nan 8.190 nan 0.000 0.455 281 E N 0.348 120.511 120.200 -0.062 0.000 2.031 281 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 281 E C 2.181 178.776 176.600 -0.009 0.000 0.994 281 E CA 1.619 57.995 56.400 -0.040 0.000 0.800 281 E CB -0.163 29.519 29.700 -0.030 0.000 0.752 281 E HN 0.531 nan 8.360 nan 0.000 0.447 282 E N -0.000 120.210 120.200 0.018 0.000 2.085 282 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 282 E C 1.945 178.578 176.600 0.054 0.000 0.994 282 E CA 0.966 57.384 56.400 0.030 0.000 0.801 282 E CB -0.586 29.139 29.700 0.042 0.000 0.743 282 E HN 0.371 nan 8.360 nan 0.000 0.453 283 F N 0.899 120.805 119.950 -0.074 0.000 2.134 283 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 283 F C 2.273 178.017 175.800 -0.094 0.000 1.097 283 F CA 0.867 58.826 58.000 -0.068 0.000 1.264 283 F CB -0.150 38.805 39.000 -0.075 0.000 1.001 283 F HN 0.001 nan 8.300 nan 0.000 0.479 284 L N 0.551 121.817 121.223 0.070 0.000 2.093 284 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 284 L C 2.275 179.096 176.870 -0.083 0.000 1.085 284 L CA 1.737 56.557 54.840 -0.034 0.000 0.755 284 L CB -0.653 41.374 42.059 -0.053 0.000 0.904 284 L HN 0.001 nan 8.230 nan 0.000 0.435 285 K N -0.675 119.685 120.400 -0.066 0.000 2.057 285 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 285 K C 2.030 178.566 176.600 -0.106 0.000 1.049 285 K CA 1.727 57.972 56.287 -0.070 0.000 0.931 285 K CB -0.162 32.310 32.500 -0.046 0.000 0.714 285 K HN 0.453 nan 8.250 nan 0.000 0.440 286 E N 0.794 120.909 120.200 -0.142 0.000 2.077 286 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 286 E C 1.874 178.330 176.600 -0.240 0.000 0.989 286 E CA 1.186 57.473 56.400 -0.188 0.000 0.800 286 E CB -0.053 29.507 29.700 -0.234 0.000 0.746 286 E HN 0.303 nan 8.360 nan 0.000 0.452 287 A N 1.109 123.763 122.820 -0.275 0.000 1.930 287 A HA -0.006 4.313 4.320 -0.000 0.000 0.217 287 A C 2.397 179.807 177.584 -0.289 0.000 1.175 287 A CA 1.557 53.415 52.037 -0.299 0.000 0.627 287 A CB -0.708 18.134 19.000 -0.263 0.000 0.815 287 A HN 0.436 nan 8.150 nan 0.000 0.443 288 A N -0.338 122.359 122.820 -0.206 0.000 1.883 288 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 288 A C 2.235 179.704 177.584 -0.192 0.000 1.186 288 A CA 1.903 53.835 52.037 -0.175 0.000 0.624 288 A CB -1.088 17.851 19.000 -0.101 0.000 0.822 288 A HN 0.389 nan 8.150 nan 0.000 0.444 289 V N 0.094 119.904 119.914 -0.172 0.000 2.255 289 V HA -0.373 3.747 4.120 -0.000 0.000 0.247 289 V C 2.687 178.621 176.094 -0.267 0.000 1.051 289 V CA 2.465 64.654 62.300 -0.184 0.000 1.018 289 V CB -0.756 30.973 31.823 -0.157 0.000 0.641 289 V HN 0.595 nan 8.190 nan 0.000 0.445 290 M N -0.710 118.707 119.600 -0.306 0.000 2.202 290 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 290 M C 2.114 178.161 176.300 -0.422 0.000 1.063 290 M CA 1.790 56.883 55.300 -0.344 0.000 1.097 290 M CB -0.544 31.847 32.600 -0.348 0.000 1.382 290 M HN 0.259 nan 8.290 nan 0.000 0.413 291 K N -0.215 119.862 120.400 -0.539 0.000 2.442 291 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 291 K C 1.619 178.091 176.600 -0.213 0.000 1.042 291 K CA 0.610 56.496 56.287 -0.668 0.000 0.958 291 K CB 0.067 32.105 32.500 -0.770 0.000 0.766 291 K HN 0.272 nan 8.250 nan 0.000 0.474 292 E N 0.596 120.700 120.200 -0.161 0.000 2.340 292 E HA 0.043 4.392 4.350 -0.000 0.000 0.194 292 E C 0.834 177.432 176.600 -0.003 0.000 0.996 292 E CA 0.262 56.633 56.400 -0.050 0.000 0.869 292 E CB 0.298 29.960 29.700 -0.064 0.000 0.835 292 E HN 0.396 nan 8.360 nan 0.000 0.493 293 I N -0.814 119.722 120.570 -0.058 0.000 2.359 293 I HA 0.482 4.652 4.170 -0.000 0.000 0.294 293 I C -0.443 175.673 176.117 -0.002 0.000 0.987 293 I CA -0.794 60.536 61.300 0.050 0.000 1.225 293 I CB 1.296 39.265 38.000 -0.051 0.000 1.366 293 I HN -0.267 nan 8.210 nan 0.000 0.466 294 K N 6.143 126.535 120.400 -0.014 0.000 2.637 294 K HA 0.446 4.766 4.320 -0.000 0.000 0.248 294 K C -1.697 174.687 176.600 -0.360 0.000 0.971 294 K CA -0.543 55.670 56.287 -0.122 0.000 0.858 294 K CB 0.997 33.496 32.500 -0.000 0.000 1.170 294 K HN 0.893 nan 8.250 nan 0.000 0.443 295 H N 4.355 123.150 119.070 -0.459 0.000 3.094 295 H HA 0.226 4.782 4.556 -0.001 0.000 0.346 295 H C -2.445 172.710 175.328 -0.289 0.000 1.238 295 H CA -1.521 54.216 56.048 -0.518 0.000 1.209 295 H CB 2.366 31.599 29.762 -0.881 0.000 1.911 295 H HN 0.385 nan 8.280 nan 0.000 0.540 296 P HA -0.031 nan 4.420 nan 0.000 0.225 296 P C -0.068 177.172 177.300 -0.100 0.000 1.148 296 P CA 1.072 64.004 63.100 -0.280 0.000 0.779 296 P CB 0.303 31.808 31.700 -0.325 0.000 0.780 297 N N -1.040 117.732 118.700 0.119 0.000 2.338 297 N HA 0.228 4.968 4.740 -0.000 0.000 0.251 297 N C -0.334 175.180 175.510 0.006 0.000 1.199 297 N CA -0.082 53.005 53.050 0.062 0.000 0.879 297 N CB 0.220 38.732 38.487 0.041 0.000 1.159 297 N HN 0.082 nan 8.380 nan 0.000 0.514 298 L N 0.514 121.735 121.223 -0.002 0.000 2.346 298 L HA 0.451 4.790 4.340 -0.000 0.000 0.276 298 L C 0.008 176.834 176.870 -0.074 0.000 1.006 298 L CA -1.196 53.598 54.840 -0.077 0.000 0.817 298 L CB 2.072 44.058 42.059 -0.122 0.000 1.272 298 L HN -0.087 nan 8.230 nan 0.000 0.421 299 V N 3.178 123.046 119.914 -0.077 0.000 2.644 299 V HA -0.088 4.032 4.120 -0.000 0.000 0.305 299 V C 0.112 176.170 176.094 -0.060 0.000 1.053 299 V CA 0.235 62.500 62.300 -0.058 0.000 1.186 299 V CB 1.191 32.985 31.823 -0.048 0.000 0.895 299 V HN 0.823 nan 8.190 nan 0.000 0.490 300 Q N 5.328 125.110 119.800 -0.030 0.000 2.296 300 Q HA 0.371 4.710 4.340 -0.000 0.000 0.257 300 Q C -0.710 175.295 176.000 0.009 0.000 0.942 300 Q CA -0.383 55.414 55.803 -0.010 0.000 0.939 300 Q CB 1.284 30.035 28.738 0.022 0.000 1.198 300 Q HN 0.800 nan 8.270 nan 0.000 0.429 301 L N 5.058 126.261 121.223 -0.033 0.000 2.559 301 L HA 0.005 4.345 4.340 -0.000 0.000 0.274 301 L C -0.194 176.790 176.870 0.190 0.000 1.205 301 L CA 0.960 55.776 54.840 -0.039 0.000 0.907 301 L CB 0.268 42.139 42.059 -0.314 0.000 1.153 301 L HN 0.961 nan 8.230 nan 0.000 0.490 302 L N 4.395 125.728 121.223 0.184 0.000 2.362 302 L HA 0.493 4.833 4.340 -0.000 0.000 0.204 302 L C 1.057 178.097 176.870 0.283 0.000 1.060 302 L CA 0.448 55.439 54.840 0.252 0.000 0.827 302 L CB -0.260 41.886 42.059 0.146 0.000 1.027 302 L HN 0.827 nan 8.230 nan 0.000 0.474 303 G N -0.489 108.418 108.800 0.179 0.000 2.430 303 G HA2 0.482 4.442 3.960 -0.000 0.000 0.300 303 G HA3 0.482 4.442 3.960 -0.000 0.000 0.300 303 G C -1.902 173.072 174.900 0.122 0.000 1.330 303 G CA 0.034 45.267 45.100 0.220 0.000 0.813 303 G HN -0.105 nan 8.290 nan 0.000 0.487 304 V N -3.768 116.237 119.914 0.152 0.000 2.971 304 V HA 0.757 4.877 4.120 -0.000 0.000 0.309 304 V C -0.624 175.563 176.094 0.155 0.000 1.130 304 V CA -1.105 61.287 62.300 0.153 0.000 0.964 304 V CB 1.371 33.271 31.823 0.128 0.000 1.029 304 V HN 1.157 nan 8.190 nan 0.000 0.427 305 C N 3.008 122.422 119.300 0.190 0.000 2.335 305 C HA 0.731 5.191 4.460 -0.000 0.000 0.318 305 C C 1.014 176.130 174.990 0.210 0.000 1.150 305 C CA 0.320 59.393 59.018 0.092 0.000 1.466 305 C CB 0.025 27.679 27.740 -0.144 0.000 2.024 305 C HN 1.101 nan 8.230 nan 0.000 0.429 306 T N -1.563 113.125 114.554 0.225 0.000 3.460 306 T HA 0.187 4.537 4.350 -0.000 0.000 0.304 306 T C 0.868 175.733 174.700 0.276 0.000 0.991 306 T CA -0.252 62.049 62.100 0.334 0.000 0.975 306 T CB -0.033 68.945 68.868 0.182 0.000 1.196 306 T HN 0.371 nan 8.240 nan 0.000 0.490 307 R N 1.835 122.453 120.500 0.197 0.000 2.195 307 R HA 0.307 4.647 4.340 -0.000 0.000 0.197 307 R C 0.607 176.979 176.300 0.120 0.000 0.990 307 R CA 0.752 56.925 56.100 0.123 0.000 1.048 307 R CB 0.307 30.639 30.300 0.052 0.000 0.997 307 R HN 0.717 nan 8.270 nan 0.000 0.502 308 E N -1.474 118.749 120.200 0.038 0.000 2.429 308 E HA 0.322 4.672 4.350 -0.000 0.000 0.280 308 E C -3.041 173.152 176.600 -0.679 0.000 1.068 308 E CA -2.270 54.052 56.400 -0.131 0.000 0.837 308 E CB 1.221 30.853 29.700 -0.113 0.000 1.357 308 E HN -0.223 nan 8.360 nan 0.000 0.455 309 P HA 0.366 nan 4.420 nan 0.000 0.278 309 P C -2.361 174.580 177.300 -0.599 0.000 1.238 309 P CA -1.075 61.336 63.100 -1.149 0.000 0.794 309 P CB -0.140 31.105 31.700 -0.758 0.000 0.955 310 P HA 0.304 nan 4.420 nan 0.000 0.284 310 P C -1.083 175.852 177.300 -0.609 0.000 1.253 310 P CA -0.287 62.492 63.100 -0.536 0.000 0.800 310 P CB 0.420 31.984 31.700 -0.226 0.000 0.961 311 F N 1.859 121.706 119.950 -0.172 0.000 2.410 311 F HA 0.282 4.809 4.527 -0.001 0.000 0.348 311 F C 0.462 176.421 175.800 0.264 0.000 1.106 311 F CA 0.118 58.060 58.000 -0.097 0.000 1.163 311 F CB 0.351 39.194 39.000 -0.261 0.000 1.129 311 F HN 0.198 nan 8.300 nan 0.000 0.516 312 Y N 3.419 123.944 120.300 0.375 0.000 2.377 312 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 312 Y C -0.033 176.062 175.900 0.325 0.000 1.011 312 Y CA -2.129 56.172 58.100 0.335 0.000 1.093 312 Y CB 1.402 39.942 38.460 0.133 0.000 1.201 312 Y HN 0.353 nan 8.280 nan 0.000 0.455 313 I N 4.883 125.667 120.570 0.356 0.000 2.389 313 I HA 0.422 4.591 4.170 -0.000 0.000 0.288 313 I C -0.680 175.453 176.117 0.027 0.000 0.999 313 I CA -0.399 60.927 61.300 0.043 0.000 1.129 313 I CB 1.353 39.206 38.000 -0.244 0.000 1.288 313 I HN 0.356 nan 8.210 nan 0.000 0.444 314 I N 5.732 126.304 120.570 0.003 0.000 2.404 314 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 314 I C 0.184 176.291 176.117 -0.016 0.000 0.992 314 I CA -0.284 60.999 61.300 -0.028 0.000 1.149 314 I CB 2.027 39.980 38.000 -0.078 0.000 1.315 314 I HN 0.586 nan 8.210 nan 0.000 0.446 315 T N 0.925 115.481 114.554 0.003 0.000 2.864 315 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 315 T C -0.371 174.375 174.700 0.076 0.000 1.082 315 T CA -1.010 61.106 62.100 0.028 0.000 1.009 315 T CB 1.568 70.436 68.868 -0.000 0.000 1.234 315 T HN 0.672 nan 8.240 nan 0.000 0.526 316 E N 0.361 120.613 120.200 0.087 0.000 2.461 316 E HA 0.233 4.582 4.350 -0.000 0.000 0.263 316 E C -1.117 175.564 176.600 0.135 0.000 1.143 316 E CA -0.713 55.760 56.400 0.122 0.000 0.994 316 E CB 0.272 30.023 29.700 0.085 0.000 0.973 316 E HN 0.523 nan 8.360 nan 0.000 0.457 317 F N 1.206 121.161 119.950 0.008 0.000 2.480 317 F HA 0.402 4.928 4.527 -0.001 0.000 0.329 317 F C -0.717 175.074 175.800 -0.014 0.000 1.091 317 F CA -1.158 56.833 58.000 -0.016 0.000 0.972 317 F CB 1.602 40.599 39.000 -0.006 0.000 1.150 317 F HN 0.313 nan 8.300 nan 0.000 0.467 318 M N 5.541 124.744 119.600 -0.661 0.000 2.085 318 M HA 0.175 4.655 4.480 -0.000 0.000 0.309 318 M C 0.791 176.792 176.300 -0.498 0.000 0.947 318 M CA -0.329 54.751 55.300 -0.367 0.000 0.918 318 M CB 1.131 33.594 32.600 -0.229 0.000 1.504 318 M HN 0.705 nan 8.290 nan 0.000 0.420 319 T N 1.687 116.121 114.554 -0.201 0.000 2.759 319 T HA -0.141 4.208 4.350 -0.000 0.000 0.269 319 T C 0.952 175.426 174.700 -0.377 0.000 1.042 319 T CA 2.044 64.023 62.100 -0.202 0.000 1.140 319 T CB -0.141 68.621 68.868 -0.177 0.000 0.864 319 T HN 0.523 nan 8.240 nan 0.000 0.455 320 Y N 0.682 120.951 120.300 -0.052 0.000 2.468 320 Y HA 0.406 4.955 4.550 -0.000 0.000 0.268 320 Y C 1.690 177.613 175.900 0.037 0.000 1.177 320 Y CA -0.123 58.002 58.100 0.042 0.000 1.265 320 Y CB -0.236 38.258 38.460 0.056 0.000 1.103 320 Y HN 0.362 nan 8.280 nan 0.000 0.522 321 G N 1.442 110.234 108.800 -0.012 0.000 2.562 321 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.250 321 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.250 321 G C -0.284 174.668 174.900 0.087 0.000 1.269 321 G CA -0.255 44.847 45.100 0.004 0.000 0.919 321 G HN 0.615 nan 8.290 nan 0.000 0.574 322 N N -0.240 118.579 118.700 0.198 0.000 2.503 322 N HA 0.448 5.187 4.740 -0.000 0.000 0.267 322 N C 1.248 176.886 175.510 0.214 0.000 1.214 322 N CA 0.047 53.241 53.050 0.240 0.000 0.959 322 N CB 1.175 39.880 38.487 0.362 0.000 1.142 322 N HN 1.001 nan 8.380 nan 0.000 0.455 323 L N 1.398 122.723 121.223 0.170 0.000 2.141 323 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 323 L C 1.600 178.602 176.870 0.220 0.000 1.094 323 L CA 1.227 56.165 54.840 0.163 0.000 0.763 323 L CB -0.936 41.168 42.059 0.076 0.000 0.908 323 L HN 0.814 nan 8.230 nan 0.000 0.437 324 L N -0.435 120.903 121.223 0.191 0.000 2.017 324 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 324 L C 2.046 179.025 176.870 0.182 0.000 1.073 324 L CA 1.928 56.876 54.840 0.181 0.000 0.745 324 L CB -0.931 41.227 42.059 0.165 0.000 0.894 324 L HN 0.297 nan 8.230 nan 0.000 0.432 325 D N -1.762 118.750 120.400 0.186 0.000 2.144 325 D HA -0.229 4.411 4.640 -0.000 0.000 0.200 325 D C 1.997 178.415 176.300 0.197 0.000 0.978 325 D CA 1.391 55.491 54.000 0.166 0.000 0.833 325 D CB -0.300 40.591 40.800 0.153 0.000 0.961 325 D HN 0.450 nan 8.370 nan 0.000 0.470 326 Y N 1.743 122.119 120.300 0.126 0.000 2.097 326 Y HA -0.216 4.333 4.550 -0.001 0.000 0.282 326 Y C 2.244 178.219 175.900 0.124 0.000 1.152 326 Y CA 1.494 59.675 58.100 0.134 0.000 1.136 326 Y CB -0.502 38.038 38.460 0.134 0.000 0.975 326 Y HN -0.108 nan 8.280 nan 0.000 0.498 327 L N -0.205 121.152 121.223 0.223 0.000 2.079 327 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 327 L C 2.504 179.442 176.870 0.114 0.000 1.081 327 L CA 1.628 56.559 54.840 0.151 0.000 0.752 327 L CB -0.474 41.681 42.059 0.161 0.000 0.896 327 L HN 0.164 nan 8.230 nan 0.000 0.433 328 R N -0.169 120.388 120.500 0.096 0.000 2.148 328 R HA -0.088 4.251 4.340 -0.000 0.000 0.223 328 R C 1.707 178.015 176.300 0.014 0.000 1.088 328 R CA 0.887 57.030 56.100 0.071 0.000 0.985 328 R CB -0.011 30.337 30.300 0.080 0.000 0.880 328 R HN 0.432 nan 8.270 nan 0.000 0.451 329 E N -0.131 120.058 120.200 -0.018 0.000 2.472 329 E HA 0.009 4.358 4.350 -0.000 0.000 0.196 329 E C 0.422 176.958 176.600 -0.107 0.000 1.033 329 E CA -0.128 56.248 56.400 -0.040 0.000 0.886 329 E CB 0.401 30.101 29.700 -0.000 0.000 0.944 329 E HN 0.330 nan 8.360 nan 0.000 0.492 330 C N 0.787 119.973 119.300 -0.190 0.000 2.520 330 C HA 0.368 4.828 4.460 -0.000 0.000 0.376 330 C C 0.475 175.368 174.990 -0.162 0.000 1.268 330 C CA -1.360 57.501 59.018 -0.263 0.000 2.414 330 C CB 0.130 27.605 27.740 -0.443 0.000 2.521 330 C HN 0.146 nan 8.230 nan 0.000 0.618 331 N N 1.001 119.626 118.700 -0.124 0.000 2.411 331 N HA 0.273 5.012 4.740 -0.000 0.000 0.259 331 N C 1.013 176.463 175.510 -0.101 0.000 1.103 331 N CA -0.159 52.833 53.050 -0.097 0.000 0.954 331 N CB 0.453 38.913 38.487 -0.045 0.000 1.085 331 N HN 0.690 nan 8.380 nan 0.000 0.485 332 R N 2.187 122.582 120.500 -0.176 0.000 2.276 332 R HA -0.004 4.335 4.340 -0.000 0.000 0.203 332 R C 1.169 177.422 176.300 -0.078 0.000 1.017 332 R CA 0.662 56.637 56.100 -0.208 0.000 1.010 332 R CB 0.145 30.137 30.300 -0.512 0.000 0.900 332 R HN 0.712 nan 8.270 nan 0.000 0.469 333 Q N 0.623 120.388 119.800 -0.058 0.000 2.123 333 Q HA -0.162 4.178 4.340 -0.000 0.000 0.199 333 Q C 1.972 177.980 176.000 0.012 0.000 0.966 333 Q CA 1.233 57.025 55.803 -0.019 0.000 0.845 333 Q CB 0.120 28.847 28.738 -0.017 0.000 0.907 333 Q HN 0.402 nan 8.270 nan 0.000 0.439 334 E N 0.440 120.652 120.200 0.020 0.000 2.028 334 E HA -0.088 4.261 4.350 -0.000 0.000 0.190 334 E C 0.181 176.813 176.600 0.055 0.000 0.984 334 E CA 0.727 57.163 56.400 0.060 0.000 0.800 334 E CB 0.401 30.150 29.700 0.082 0.000 0.758 334 E HN 0.036 nan 8.360 nan 0.000 0.448 335 V N 4.473 124.413 119.914 0.042 0.000 2.153 335 V HA 0.045 4.165 4.120 -0.000 0.000 0.250 335 V C -0.071 176.102 176.094 0.132 0.000 1.334 335 V CA -0.387 61.934 62.300 0.035 0.000 1.249 335 V CB -0.778 31.106 31.823 0.101 0.000 1.371 335 V HN 0.305 nan 8.190 nan 0.000 0.498 336 N N 3.302 122.046 118.700 0.074 0.000 2.681 336 N HA 0.505 5.245 4.740 -0.000 0.000 0.311 336 N C 1.351 176.917 175.510 0.092 0.000 1.303 336 N CA -0.179 52.932 53.050 0.100 0.000 0.926 336 N CB 0.768 39.291 38.487 0.060 0.000 1.136 336 N HN 0.155 nan 8.380 nan 0.000 0.592 337 A N -0.210 122.661 122.820 0.085 0.000 1.892 337 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 337 A C 2.114 179.758 177.584 0.100 0.000 1.188 337 A CA 2.343 54.428 52.037 0.079 0.000 0.631 337 A CB -1.180 17.859 19.000 0.065 0.000 0.822 337 A HN 0.481 nan 8.150 nan 0.000 0.447 338 V N -0.395 119.586 119.914 0.111 0.000 2.548 338 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 338 V C 2.374 178.604 176.094 0.227 0.000 1.055 338 V CA 1.943 64.350 62.300 0.178 0.000 1.065 338 V CB -0.205 31.697 31.823 0.131 0.000 0.681 338 V HN 0.328 nan 8.190 nan 0.000 0.462 339 V N 0.283 120.273 119.914 0.125 0.000 2.343 339 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 339 V C 2.413 178.548 176.094 0.069 0.000 1.051 339 V CA 2.244 64.592 62.300 0.081 0.000 1.036 339 V CB -0.606 31.137 31.823 -0.133 0.000 0.654 339 V HN 0.489 nan 8.190 nan 0.000 0.451 340 L N -0.666 120.572 121.223 0.026 0.000 2.042 340 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 340 L C 2.475 179.362 176.870 0.029 0.000 1.076 340 L CA 1.628 56.451 54.840 -0.028 0.000 0.749 340 L CB -0.684 41.325 42.059 -0.084 0.000 0.893 340 L HN 0.309 nan 8.230 nan 0.000 0.432 341 L N -1.502 119.812 121.223 0.151 0.000 2.042 341 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 341 L C 2.693 179.627 176.870 0.106 0.000 1.076 341 L CA 1.315 56.311 54.840 0.261 0.000 0.749 341 L CB -0.688 41.611 42.059 0.401 0.000 0.893 341 L HN 0.216 nan 8.230 nan 0.000 0.432 342 Y N 0.614 120.826 120.300 -0.148 0.000 2.145 342 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 342 Y C 2.579 178.286 175.900 -0.322 0.000 1.145 342 Y CA 1.494 59.274 58.100 -0.533 0.000 1.148 342 Y CB -0.343 37.903 38.460 -0.357 0.000 0.981 342 Y HN 0.041 nan 8.280 nan 0.000 0.507 343 M N -0.297 119.155 119.600 -0.246 0.000 2.073 343 M HA -0.276 4.204 4.480 -0.000 0.000 0.258 343 M C 2.459 178.585 176.300 -0.290 0.000 1.070 343 M CA 2.130 57.253 55.300 -0.295 0.000 1.103 343 M CB -0.749 31.747 32.600 -0.174 0.000 1.321 343 M HN 0.383 nan 8.290 nan 0.000 0.405 344 A N -0.302 122.339 122.820 -0.299 0.000 1.933 344 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 344 A C 2.169 179.520 177.584 -0.387 0.000 1.175 344 A CA 2.200 53.961 52.037 -0.460 0.000 0.628 344 A CB -1.125 17.310 19.000 -0.941 0.000 0.814 344 A HN 0.513 nan 8.150 nan 0.000 0.444 345 T N -0.028 114.364 114.554 -0.269 0.000 2.777 345 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 345 T C 2.058 176.732 174.700 -0.044 0.000 1.040 345 T CA 1.705 63.770 62.100 -0.059 0.000 1.141 345 T CB -0.228 68.589 68.868 -0.085 0.000 0.868 345 T HN 0.639 nan 8.240 nan 0.000 0.444 346 Q N 0.160 119.823 119.800 -0.228 0.000 2.079 346 Q HA 0.039 4.378 4.340 -0.000 0.000 0.200 346 Q C 2.371 178.282 176.000 -0.148 0.000 0.974 346 Q CA 1.101 56.776 55.803 -0.214 0.000 0.840 346 Q CB -0.324 28.181 28.738 -0.388 0.000 0.898 346 Q HN 0.496 nan 8.270 nan 0.000 0.430 347 I N 0.884 121.371 120.570 -0.139 0.000 2.179 347 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 347 I C 2.609 178.641 176.117 -0.142 0.000 1.088 347 I CA 1.449 62.697 61.300 -0.087 0.000 1.357 347 I CB -0.389 37.632 38.000 0.035 0.000 1.051 347 I HN 0.228 nan 8.210 nan 0.000 0.409 348 S N -0.724 114.912 115.700 -0.106 0.000 2.399 348 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 348 S C 2.119 176.569 174.600 -0.250 0.000 1.022 348 S CA 1.494 59.542 58.200 -0.252 0.000 0.983 348 S CB -0.565 62.573 63.200 -0.105 0.000 0.803 348 S HN 0.433 nan 8.310 nan 0.000 0.480 349 S N 1.943 117.513 115.700 -0.216 0.000 2.355 349 S HA 0.052 4.522 4.470 -0.000 0.000 0.222 349 S C 2.184 176.514 174.600 -0.449 0.000 1.031 349 S CA 1.169 59.129 58.200 -0.401 0.000 0.993 349 S CB -0.979 62.108 63.200 -0.189 0.000 0.859 349 S HN 0.796 nan 8.310 nan 0.000 0.453 350 A N 1.901 124.442 122.820 -0.465 0.000 1.908 350 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 350 A C 2.249 179.535 177.584 -0.496 0.000 1.181 350 A CA 1.857 53.495 52.037 -0.666 0.000 0.627 350 A CB -0.622 18.151 19.000 -0.378 0.000 0.818 350 A HN 0.551 nan 8.150 nan 0.000 0.445 351 M N -0.694 118.569 119.600 -0.562 0.000 2.200 351 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 351 M C 1.984 177.926 176.300 -0.597 0.000 1.066 351 M CA 1.605 56.409 55.300 -0.827 0.000 1.127 351 M CB -1.372 30.113 32.600 -1.859 0.000 1.379 351 M HN 0.727 nan 8.290 nan 0.000 0.420 352 E N -0.468 119.500 120.200 -0.386 0.000 2.110 352 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 352 E C 2.079 178.629 176.600 -0.084 0.000 0.988 352 E CA 1.210 57.542 56.400 -0.113 0.000 0.804 352 E CB -0.248 29.393 29.700 -0.098 0.000 0.745 352 E HN 0.498 nan 8.360 nan 0.000 0.458 353 Y N 1.221 121.350 120.300 -0.285 0.000 2.145 353 Y HA -0.196 4.353 4.550 -0.001 0.000 0.286 353 Y C 1.955 177.776 175.900 -0.132 0.000 1.145 353 Y CA 1.795 59.768 58.100 -0.211 0.000 1.148 353 Y CB -0.237 37.995 38.460 -0.381 0.000 0.981 353 Y HN 0.023 nan 8.280 nan 0.000 0.507 354 L N 0.334 121.485 121.223 -0.120 0.000 2.083 354 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 354 L C 2.581 179.428 176.870 -0.039 0.000 1.083 354 L CA 1.946 56.739 54.840 -0.078 0.000 0.752 354 L CB -0.721 41.387 42.059 0.082 0.000 0.899 354 L HN 0.373 nan 8.230 nan 0.000 0.433 355 E N 0.947 121.138 120.200 -0.016 0.000 2.085 355 E HA -0.262 4.087 4.350 -0.000 0.000 0.194 355 E C 2.109 178.704 176.600 -0.008 0.000 0.994 355 E CA 1.391 57.826 56.400 0.057 0.000 0.801 355 E CB 0.093 29.894 29.700 0.169 0.000 0.743 355 E HN 0.415 nan 8.360 nan 0.000 0.453 356 K N 0.047 120.403 120.400 -0.073 0.000 2.057 356 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 356 K C 1.949 178.478 176.600 -0.118 0.000 1.049 356 K CA 1.205 57.439 56.287 -0.088 0.000 0.931 356 K CB 0.040 32.472 32.500 -0.114 0.000 0.714 356 K HN -0.063 nan 8.250 nan 0.000 0.440 357 K N 0.930 121.205 120.400 -0.208 0.000 2.574 357 K HA -0.038 4.281 4.320 -0.000 0.000 0.193 357 K C -0.071 176.513 176.600 -0.028 0.000 1.035 357 K CA 0.379 56.576 56.287 -0.150 0.000 0.982 357 K CB -0.681 31.673 32.500 -0.243 0.000 0.795 357 K HN 0.183 nan 8.250 nan 0.000 0.491 358 N N -0.336 118.361 118.700 -0.005 0.000 2.721 358 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 358 N C -1.015 174.530 175.510 0.059 0.000 1.072 358 N CA 0.412 53.476 53.050 0.023 0.000 0.710 358 N CB -1.459 37.032 38.487 0.007 0.000 0.993 358 N HN 0.235 nan 8.380 nan 0.000 0.547 359 F N 0.624 120.541 119.950 -0.056 0.000 2.408 359 F HA 0.551 5.077 4.527 -0.001 0.000 0.344 359 F C 0.199 176.003 175.800 0.007 0.000 1.112 359 F CA -0.902 57.075 58.000 -0.040 0.000 1.096 359 F CB 0.630 39.592 39.000 -0.064 0.000 1.129 359 F HN -0.018 nan 8.300 nan 0.000 0.486 360 I N 7.002 127.167 120.570 -0.675 0.000 2.312 360 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 360 I C 1.087 176.946 176.117 -0.431 0.000 1.008 360 I CA -0.412 60.686 61.300 -0.338 0.000 1.226 360 I CB 1.163 39.038 38.000 -0.209 0.000 1.371 360 I HN 0.737 nan 8.210 nan 0.000 0.468 361 H N 6.969 126.005 119.070 -0.056 0.000 2.307 361 H HA -0.012 4.544 4.556 -0.000 0.000 0.303 361 H C 1.570 176.903 175.328 0.009 0.000 1.073 361 H CA 1.974 58.074 56.048 0.087 0.000 1.338 361 H CB 0.412 30.254 29.762 0.133 0.000 1.389 361 H HN 0.688 nan 8.280 nan 0.000 0.503 362 R N -0.613 120.069 120.500 0.303 0.000 3.603 362 R HA -0.173 4.167 4.340 -0.000 0.000 0.479 362 R C -0.565 175.882 176.300 0.244 0.000 0.745 362 R CA 1.326 57.544 56.100 0.198 0.000 1.476 362 R CB -1.301 28.934 30.300 -0.109 0.000 2.147 362 R HN 0.403 nan 8.270 nan 0.000 0.447 363 D N 0.389 121.041 120.400 0.420 0.000 2.945 363 D HA 0.160 4.800 4.640 -0.000 0.000 0.366 363 D C -0.990 175.425 176.300 0.192 0.000 1.352 363 D CA -0.388 53.768 54.000 0.260 0.000 0.810 363 D CB 0.354 41.215 40.800 0.103 0.000 1.170 363 D HN 0.121 nan 8.370 nan 0.000 0.461 364 L N 1.557 122.832 121.223 0.087 0.000 2.410 364 L HA 0.597 4.937 4.340 -0.000 0.000 0.273 364 L C -0.387 176.500 176.870 0.027 0.000 1.144 364 L CA 0.437 55.186 54.840 -0.152 0.000 0.863 364 L CB 0.431 42.411 42.059 -0.132 0.000 1.140 364 L HN 0.250 nan 8.230 nan 0.000 0.463 365 A N 3.741 126.536 122.820 -0.041 0.000 2.550 365 A HA 0.612 4.932 4.320 -0.000 0.000 0.295 365 A C 0.266 177.854 177.584 0.007 0.000 1.001 365 A CA -0.160 51.856 52.037 -0.035 0.000 0.660 365 A CB -0.130 18.504 19.000 -0.609 0.000 1.308 365 A HN 1.065 nan 8.150 nan 0.000 0.426 366 A N 0.592 123.481 122.820 0.116 0.000 2.015 366 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 366 A C 1.862 179.505 177.584 0.097 0.000 1.163 366 A CA 1.874 53.973 52.037 0.104 0.000 0.646 366 A CB -0.577 18.515 19.000 0.155 0.000 0.806 366 A HN 1.176 nan 8.150 nan 0.000 0.448 367 R N -0.881 119.661 120.500 0.069 0.000 2.237 367 R HA 0.024 4.364 4.340 -0.000 0.000 0.219 367 R C 0.392 176.823 176.300 0.218 0.000 1.080 367 R CA 1.396 57.573 56.100 0.128 0.000 0.995 367 R CB -0.356 29.968 30.300 0.041 0.000 0.875 367 R HN 0.279 nan 8.270 nan 0.000 0.462 368 N N 0.097 118.820 118.700 0.038 0.000 2.251 368 N HA 0.129 4.869 4.740 -0.000 0.000 0.217 368 N C -0.923 174.468 175.510 -0.198 0.000 1.124 368 N CA -0.079 52.860 53.050 -0.185 0.000 0.843 368 N CB 0.575 38.938 38.487 -0.208 0.000 1.024 368 N HN 0.161 nan 8.380 nan 0.000 0.501 369 C N 0.525 119.822 119.300 -0.006 0.000 2.529 369 C HA 0.636 5.095 4.460 -0.000 0.000 0.329 369 C C 0.200 175.238 174.990 0.081 0.000 1.194 369 C CA -0.839 58.173 59.018 -0.010 0.000 1.779 369 C CB 1.363 29.088 27.740 -0.026 0.000 2.322 369 C HN 0.158 nan 8.230 nan 0.000 0.500 370 L N 1.606 122.844 121.223 0.025 0.000 2.354 370 L HA 0.805 5.144 4.340 -0.000 0.000 0.264 370 L C -0.858 175.977 176.870 -0.058 0.000 1.008 370 L CA -0.601 54.248 54.840 0.015 0.000 0.819 370 L CB 1.830 43.889 42.059 0.001 0.000 1.339 370 L HN 0.350 nan 8.230 nan 0.000 0.420 371 V N 0.772 120.638 119.914 -0.080 0.000 2.604 371 V HA 0.764 4.884 4.120 -0.000 0.000 0.305 371 V C 0.372 176.452 176.094 -0.022 0.000 1.043 371 V CA -0.346 61.858 62.300 -0.159 0.000 0.888 371 V CB 1.502 33.041 31.823 -0.474 0.000 0.995 371 V HN 0.920 nan 8.190 nan 0.000 0.429 372 G N 2.250 111.048 108.800 -0.003 0.000 3.122 372 G HA2 0.548 4.508 3.960 -0.000 0.000 0.180 372 G HA3 0.548 4.508 3.960 -0.000 0.000 0.180 372 G C -0.593 174.407 174.900 0.165 0.000 1.279 372 G CA -0.498 44.681 45.100 0.132 0.000 0.987 372 G HN 0.533 nan 8.290 nan 0.000 0.589 373 E N 1.219 121.520 120.200 0.168 0.000 2.383 373 E HA 0.086 4.436 4.350 -0.000 0.000 0.264 373 E C -0.064 176.507 176.600 -0.049 0.000 1.050 373 E CA -0.198 56.264 56.400 0.102 0.000 0.896 373 E CB 0.407 30.174 29.700 0.111 0.000 0.982 373 E HN 0.470 nan 8.360 nan 0.000 0.424 374 N N 1.885 120.460 118.700 -0.208 0.000 2.708 374 N HA -0.254 4.485 4.740 -0.000 0.000 0.249 374 N C -0.715 174.746 175.510 -0.081 0.000 1.097 374 N CA 1.287 54.192 53.050 -0.241 0.000 0.710 374 N CB -1.739 36.724 38.487 -0.040 0.000 1.032 374 N HN 0.746 nan 8.380 nan 0.000 0.551 375 H N -3.632 115.451 119.070 0.022 0.000 2.941 375 H HA -0.172 4.383 4.556 -0.001 0.000 0.279 375 H C 0.298 175.627 175.328 0.001 0.000 1.247 375 H CA 0.575 56.636 56.048 0.021 0.000 1.129 375 H CB -1.273 28.603 29.762 0.190 0.000 1.313 375 H HN 0.342 nan 8.280 nan 0.000 0.384 376 L N 0.993 122.235 121.223 0.032 0.000 2.367 376 L HA 0.486 4.825 4.340 -0.000 0.000 0.275 376 L C -0.246 176.551 176.870 -0.122 0.000 1.129 376 L CA -0.177 54.635 54.840 -0.046 0.000 0.839 376 L CB 1.025 43.081 42.059 -0.005 0.000 1.133 376 L HN 0.087 nan 8.230 nan 0.000 0.453 377 V N 5.358 125.162 119.914 -0.184 0.000 2.656 377 V HA 0.572 4.692 4.120 -0.000 0.000 0.307 377 V C -0.283 175.730 176.094 -0.134 0.000 1.051 377 V CA -0.850 61.351 62.300 -0.165 0.000 0.893 377 V CB 1.813 33.517 31.823 -0.197 0.000 0.999 377 V HN 0.784 nan 8.190 nan 0.000 0.426 378 K N 2.676 123.016 120.400 -0.100 0.000 2.385 378 K HA 0.758 5.078 4.320 -0.000 0.000 0.248 378 K C -1.368 175.179 176.600 -0.089 0.000 0.955 378 K CA -0.862 55.373 56.287 -0.086 0.000 0.816 378 K CB 2.841 35.301 32.500 -0.067 0.000 1.250 378 K HN 0.383 nan 8.250 nan 0.000 0.434 379 V N 1.673 121.527 119.914 -0.100 0.000 2.567 379 V HA 0.633 4.753 4.120 -0.000 0.000 0.289 379 V C -0.071 175.960 176.094 -0.105 0.000 1.049 379 V CA -0.204 62.032 62.300 -0.108 0.000 0.969 379 V CB 1.172 32.921 31.823 -0.123 0.000 0.995 379 V HN 0.992 nan 8.190 nan 0.000 0.471 380 A N 3.294 126.020 122.820 -0.156 0.000 2.524 380 A HA 0.847 5.167 4.320 -0.000 0.000 0.289 380 A C -1.554 175.835 177.584 -0.325 0.000 1.248 380 A CA -0.470 51.396 52.037 -0.285 0.000 0.712 380 A CB 1.985 20.715 19.000 -0.451 0.000 1.312 380 A HN 0.655 nan 8.150 nan 0.000 0.441 381 D N -0.962 119.142 120.400 -0.494 0.000 2.616 381 D HA 0.537 5.177 4.640 -0.000 0.000 0.238 381 D C -1.222 174.895 176.300 -0.305 0.000 1.354 381 D CA -0.239 53.513 54.000 -0.414 0.000 0.970 381 D CB 0.636 41.222 40.800 -0.358 0.000 1.369 381 D HN 0.153 nan 8.370 nan 0.000 0.585 382 F N 1.710 121.671 119.950 0.019 0.000 2.695 382 F HA 0.591 5.118 4.527 -0.001 0.000 0.303 382 F C 1.421 177.236 175.800 0.025 0.000 1.091 382 F CA 0.091 58.115 58.000 0.040 0.000 1.300 382 F CB 0.629 39.711 39.000 0.136 0.000 1.071 382 F HN 0.463 nan 8.300 nan 0.000 0.578 403 I N 0.918 121.629 120.570 0.234 0.000 2.143 403 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 403 I C 2.012 178.215 176.117 0.142 0.000 1.068 403 I CA 1.615 62.997 61.300 0.136 0.000 1.326 403 I CB 0.008 38.040 38.000 0.052 0.000 1.028 403 I HN 0.299 nan 8.210 nan 0.000 0.412 404 K N -0.620 119.911 120.400 0.219 0.000 2.365 404 K HA -0.139 4.181 4.320 -0.000 0.000 0.199 404 K C 1.517 178.137 176.600 0.033 0.000 1.045 404 K CA 0.907 57.229 56.287 0.060 0.000 0.962 404 K CB -0.017 32.447 32.500 -0.060 0.000 0.759 404 K HN 0.492 nan 8.250 nan 0.000 0.469 405 W N 1.367 122.797 121.300 0.218 0.000 3.278 405 W HA 0.099 4.759 4.660 -0.001 0.000 0.308 405 W C -0.043 176.646 176.519 0.283 0.000 1.253 405 W CA -0.061 57.455 57.345 0.286 0.000 1.759 405 W CB 0.419 30.020 29.460 0.235 0.000 1.093 405 W HN -0.181 nan 8.180 nan 0.000 0.648 406 T N 1.347 116.076 114.554 0.292 0.000 2.799 406 T HA 0.504 4.853 4.350 -0.000 0.000 0.286 406 T C 0.376 174.805 174.700 -0.452 0.000 0.973 406 T CA -0.361 61.755 62.100 0.026 0.000 1.035 406 T CB 2.026 70.908 68.868 0.025 0.000 0.932 406 T HN -0.036 nan 8.240 nan 0.000 0.469 407 A N 5.270 127.710 122.820 -0.633 0.000 2.445 407 A HA 0.406 4.726 4.320 -0.000 0.000 0.242 407 A C -1.030 175.986 177.584 -0.946 0.000 1.075 407 A CA -1.214 50.111 52.037 -1.187 0.000 0.777 407 A CB -0.083 18.554 19.000 -0.605 0.000 1.013 407 A HN 0.519 nan 8.150 nan 0.000 0.493 408 P HA -0.220 nan 4.420 nan 0.000 0.216 408 P C 1.247 178.280 177.300 -0.444 0.000 1.150 408 P CA 1.728 64.378 63.100 -0.750 0.000 0.843 408 P CB 0.030 30.915 31.700 -1.358 0.000 0.787 409 E N -0.054 119.847 120.200 -0.499 0.000 2.204 409 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 409 E C 1.554 178.001 176.600 -0.255 0.000 0.989 409 E CA 1.247 57.520 56.400 -0.213 0.000 0.824 409 E CB -1.059 28.528 29.700 -0.187 0.000 0.756 409 E HN 0.179 nan 8.360 nan 0.000 0.477 410 S N 1.251 116.657 115.700 -0.489 0.000 2.395 410 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 410 S C 2.170 176.508 174.600 -0.436 0.000 1.027 410 S CA 0.685 58.444 58.200 -0.735 0.000 0.965 410 S CB -0.221 62.218 63.200 -1.267 0.000 0.812 410 S HN 0.181 nan 8.310 nan 0.000 0.482 411 L N 1.020 122.037 121.223 -0.343 0.000 2.056 411 L HA -0.070 4.269 4.340 -0.000 0.000 0.207 411 L C 2.740 179.399 176.870 -0.352 0.000 1.078 411 L CA 1.283 55.970 54.840 -0.255 0.000 0.749 411 L CB -0.567 41.387 42.059 -0.175 0.000 0.901 411 L HN 0.342 nan 8.230 nan 0.000 0.433 412 A N -1.187 121.359 122.820 -0.456 0.000 1.903 412 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 412 A C 1.370 178.477 177.584 -0.796 0.000 1.185 412 A CA 1.065 52.632 52.037 -0.784 0.000 0.628 412 A CB -0.260 18.132 19.000 -1.013 0.000 0.830 412 A HN 0.440 nan 8.150 nan 0.000 0.446 413 Y N -1.082 119.136 120.300 -0.137 0.000 2.588 413 Y HA 0.295 4.845 4.550 -0.001 0.000 0.247 413 Y C 0.591 176.449 175.900 -0.069 0.000 1.157 413 Y CA -0.921 57.125 58.100 -0.090 0.000 1.215 413 Y CB 0.012 38.426 38.460 -0.077 0.000 1.245 413 Y HN 0.301 nan 8.280 nan 0.000 0.534 414 N N 1.289 119.990 118.700 0.003 0.000 2.696 414 N HA -0.227 4.512 4.740 -0.000 0.000 0.249 414 N C -0.151 175.418 175.510 0.099 0.000 1.090 414 N CA 0.860 53.959 53.050 0.082 0.000 0.716 414 N CB -0.427 38.160 38.487 0.167 0.000 1.020 414 N HN 0.270 nan 8.380 nan 0.000 0.548 415 K N 0.916 121.286 120.400 -0.050 0.000 2.267 415 K HA 0.339 4.659 4.320 -0.000 0.000 0.282 415 K C -0.982 175.476 176.600 -0.236 0.000 1.078 415 K CA -0.044 56.221 56.287 -0.037 0.000 0.903 415 K CB 0.089 32.568 32.500 -0.036 0.000 1.111 415 K HN 0.002 nan 8.250 nan 0.000 0.475 416 F N 2.740 122.677 119.950 -0.022 0.000 2.443 416 F HA 0.506 5.033 4.527 -0.001 0.000 0.335 416 F C 0.578 176.363 175.800 -0.024 0.000 1.104 416 F CA -0.074 57.913 58.000 -0.023 0.000 1.013 416 F CB 1.931 40.914 39.000 -0.029 0.000 1.136 416 F HN 0.726 nan 8.300 nan 0.000 0.470 417 S N 2.099 117.886 115.700 0.145 0.000 2.752 417 S HA 0.397 4.867 4.470 -0.000 0.000 0.284 417 S C 0.306 174.974 174.600 0.114 0.000 1.189 417 S CA -0.743 57.511 58.200 0.090 0.000 0.835 417 S CB 0.866 64.091 63.200 0.040 0.000 1.192 417 S HN 0.521 nan 8.310 nan 0.000 0.506 418 I N 1.547 122.176 120.570 0.097 0.000 2.264 418 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 418 I C 2.008 178.197 176.117 0.121 0.000 1.111 418 I CA 1.730 63.120 61.300 0.151 0.000 1.382 418 I CB -0.353 37.731 38.000 0.140 0.000 1.060 418 I HN 0.604 nan 8.210 nan 0.000 0.418 419 K N 0.509 120.940 120.400 0.051 0.000 2.209 419 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 419 K C 2.327 178.980 176.600 0.089 0.000 1.048 419 K CA 1.518 57.818 56.287 0.021 0.000 0.940 419 K CB -0.886 31.618 32.500 0.006 0.000 0.729 419 K HN 0.612 nan 8.250 nan 0.000 0.451 420 S N 0.648 116.409 115.700 0.102 0.000 2.436 420 S HA -0.065 4.404 4.470 -0.000 0.000 0.228 420 S C 1.444 176.209 174.600 0.275 0.000 1.014 420 S CA 0.666 58.943 58.200 0.128 0.000 0.950 420 S CB -0.003 63.181 63.200 -0.028 0.000 0.784 420 S HN 0.109 nan 8.310 nan 0.000 0.504 421 D N 1.824 122.406 120.400 0.303 0.000 2.144 421 D HA -0.027 4.613 4.640 -0.000 0.000 0.199 421 D C 2.128 178.716 176.300 0.481 0.000 0.984 421 D CA 0.915 55.165 54.000 0.417 0.000 0.834 421 D CB -0.503 40.580 40.800 0.472 0.000 0.955 421 D HN 0.305 nan 8.370 nan 0.000 0.465 422 V N 1.087 121.126 119.914 0.207 0.000 2.287 422 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 422 V C 2.232 178.472 176.094 0.242 0.000 1.053 422 V CA 1.523 63.778 62.300 -0.075 0.000 1.027 422 V CB -0.512 31.078 31.823 -0.388 0.000 0.646 422 V HN 0.396 nan 8.190 nan 0.000 0.447 423 W N 0.985 122.376 121.300 0.151 0.000 2.318 423 W HA -0.289 4.371 4.660 -0.000 0.000 0.313 423 W C 2.479 179.222 176.519 0.374 0.000 1.221 423 W CA 2.683 60.191 57.345 0.270 0.000 1.266 423 W CB -0.542 29.028 29.460 0.183 0.000 1.150 423 W HN 0.311 nan 8.180 nan 0.000 0.496 424 A N -0.165 123.056 122.820 0.669 0.000 1.972 424 A HA -0.220 4.099 4.320 -0.000 0.000 0.219 424 A C 1.893 179.782 177.584 0.508 0.000 1.169 424 A CA 1.525 53.934 52.037 0.620 0.000 0.635 424 A CB -1.518 17.810 19.000 0.548 0.000 0.810 424 A HN 0.371 nan 8.150 nan 0.000 0.446 425 F N 1.202 121.350 119.950 0.330 0.000 2.134 425 F HA -0.025 4.502 4.527 -0.001 0.000 0.299 425 F C 2.268 178.157 175.800 0.147 0.000 1.097 425 F CA 1.428 59.578 58.000 0.250 0.000 1.264 425 F CB -0.615 38.604 39.000 0.364 0.000 1.001 425 F HN 0.209 nan 8.300 nan 0.000 0.479 426 G N 0.003 108.863 108.800 0.099 0.000 2.440 426 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.218 426 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.218 426 G C 1.701 176.668 174.900 0.112 0.000 1.154 426 G CA 1.293 46.257 45.100 -0.227 0.000 0.767 426 G HN 0.343 nan 8.290 nan 0.000 0.552 427 V N 0.852 121.010 119.914 0.406 0.000 2.407 427 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 427 V C 2.645 178.885 176.094 0.244 0.000 1.055 427 V CA 1.515 63.984 62.300 0.281 0.000 1.049 427 V CB -0.490 31.307 31.823 -0.043 0.000 0.662 427 V HN 0.364 nan 8.190 nan 0.000 0.455 428 L N -0.039 121.308 121.223 0.206 0.000 2.046 428 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 428 L C 2.189 179.023 176.870 -0.060 0.000 1.077 428 L CA 1.768 56.681 54.840 0.122 0.000 0.747 428 L CB -0.732 41.346 42.059 0.032 0.000 0.896 428 L HN 0.204 nan 8.230 nan 0.000 0.432 429 L N -1.928 119.144 121.223 -0.252 0.000 2.043 429 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 429 L C 2.444 179.306 176.870 -0.015 0.000 1.075 429 L CA 1.995 56.702 54.840 -0.222 0.000 0.752 429 L CB -0.779 41.127 42.059 -0.256 0.000 0.891 429 L HN 0.501 nan 8.230 nan 0.000 0.432 430 W N 1.153 122.417 121.300 -0.060 0.000 2.388 430 W HA -0.165 4.495 4.660 -0.000 0.000 0.294 430 W C 2.469 178.979 176.519 -0.016 0.000 1.212 430 W CA 1.440 58.789 57.345 0.007 0.000 1.271 430 W CB 0.050 29.574 29.460 0.106 0.000 1.126 430 W HN 0.091 nan 8.180 nan 0.000 0.535 431 E N 0.110 120.481 120.200 0.286 0.000 2.085 431 E HA -0.274 4.075 4.350 -0.000 0.000 0.194 431 E C 2.054 178.620 176.600 -0.058 0.000 0.994 431 E CA 1.935 58.435 56.400 0.167 0.000 0.801 431 E CB -0.506 29.361 29.700 0.279 0.000 0.743 431 E HN 0.374 nan 8.360 nan 0.000 0.453 432 I N 1.046 121.551 120.570 -0.108 0.000 2.142 432 I HA -0.271 3.898 4.170 -0.000 0.000 0.240 432 I C 2.585 178.465 176.117 -0.394 0.000 1.078 432 I CA 1.069 62.231 61.300 -0.229 0.000 1.343 432 I CB -0.355 37.522 38.000 -0.205 0.000 1.046 432 I HN 0.071 nan 8.210 nan 0.000 0.405 433 A N 0.389 123.012 122.820 -0.328 0.000 1.978 433 A HA -0.215 4.104 4.320 -0.000 0.000 0.220 433 A C 2.212 179.567 177.584 -0.381 0.000 1.170 433 A CA 2.327 54.160 52.037 -0.341 0.000 0.636 433 A CB -1.060 17.783 19.000 -0.261 0.000 0.810 433 A HN 0.563 nan 8.150 nan 0.000 0.448 434 T N -6.661 107.614 114.554 -0.464 0.000 3.122 434 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 434 T C 0.300 174.974 174.700 -0.045 0.000 1.067 434 T CA 0.241 62.134 62.100 -0.345 0.000 0.966 434 T CB -0.640 67.795 68.868 -0.723 0.000 1.002 434 T HN 0.545 nan 8.240 nan 0.000 0.542 435 Y N 1.073 121.288 120.300 -0.141 0.000 3.589 435 Y HA -0.117 4.432 4.550 -0.001 0.000 0.218 435 Y C 1.384 177.268 175.900 -0.026 0.000 1.234 435 Y CA 0.871 58.931 58.100 -0.067 0.000 1.576 435 Y CB -2.047 36.372 38.460 -0.069 0.000 1.487 435 Y HN 0.735 nan 8.280 nan 0.000 0.616 436 G N -1.057 107.778 108.800 0.059 0.000 2.141 436 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.195 436 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.195 436 G C 0.191 175.179 174.900 0.145 0.000 1.012 436 G CA -0.140 45.034 45.100 0.122 0.000 0.696 436 G HN 0.365 nan 8.290 nan 0.000 0.508 437 M N 0.690 120.352 119.600 0.103 0.000 2.232 437 M HA 0.354 4.834 4.480 -0.000 0.000 0.321 437 M C 1.152 177.669 176.300 0.363 0.000 1.101 437 M CA 0.291 55.701 55.300 0.183 0.000 1.181 437 M CB 0.929 33.596 32.600 0.111 0.000 1.432 437 M HN 0.201 nan 8.290 nan 0.000 0.457 438 S N 2.044 117.944 115.700 0.334 0.000 2.513 438 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 438 S C -2.269 172.458 174.600 0.212 0.000 1.254 438 S CA -1.620 56.760 58.200 0.299 0.000 1.053 438 S CB 0.549 63.889 63.200 0.233 0.000 0.958 438 S HN 0.270 nan 8.310 nan 0.000 0.491 439 P HA 0.126 nan 4.420 nan 0.000 0.269 439 P C -0.808 176.251 177.300 -0.402 0.000 1.215 439 P CA 0.114 62.809 63.100 -0.676 0.000 0.780 439 P CB -0.129 31.041 31.700 -0.885 0.000 0.898 440 Y N -1.424 118.566 120.300 -0.515 0.000 3.037 440 Y HA -0.175 4.375 4.550 -0.000 0.000 0.204 440 Y C -1.525 174.316 175.900 -0.100 0.000 1.275 440 Y CA -0.351 57.600 58.100 -0.248 0.000 1.066 440 Y CB -2.518 35.815 38.460 -0.211 0.000 1.305 440 Y HN 0.374 nan 8.280 nan 0.000 0.499 441 P HA 0.145 nan 4.420 nan 0.000 0.263 441 P C 1.243 178.594 177.300 0.085 0.000 1.195 441 P CA 1.847 65.007 63.100 0.100 0.000 0.762 441 P CB 1.142 32.934 31.700 0.154 0.000 0.799 442 G N 3.143 111.985 108.800 0.071 0.000 2.225 442 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 442 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 442 G C 0.177 175.092 174.900 0.025 0.000 0.988 442 G CA -0.265 44.864 45.100 0.048 0.000 0.625 442 G HN 0.517 nan 8.290 nan 0.000 0.527 443 I N 2.366 122.952 120.570 0.025 0.000 2.441 443 I HA 0.228 4.397 4.170 -0.000 0.000 0.287 443 I C -0.280 175.821 176.117 -0.027 0.000 1.049 443 I CA -0.821 60.466 61.300 -0.022 0.000 1.381 443 I CB 0.702 38.671 38.000 -0.051 0.000 1.409 443 I HN -0.008 nan 8.210 nan 0.000 0.523 444 D N 6.818 127.193 120.400 -0.043 0.000 2.450 444 D HA 0.030 4.669 4.640 -0.000 0.000 0.247 444 D C 1.233 177.500 176.300 -0.056 0.000 1.162 444 D CA 0.044 54.023 54.000 -0.036 0.000 0.879 444 D CB 1.098 41.876 40.800 -0.037 0.000 1.163 444 D HN 0.430 nan 8.370 nan 0.000 0.472 445 L N 1.790 122.991 121.223 -0.037 0.000 2.079 445 L HA -0.245 4.094 4.340 -0.000 0.000 0.210 445 L C 2.368 179.202 176.870 -0.060 0.000 1.081 445 L CA 1.436 56.246 54.840 -0.049 0.000 0.752 445 L CB -0.501 41.550 42.059 -0.013 0.000 0.896 445 L HN 0.416 nan 8.230 nan 0.000 0.433 446 S N -1.234 114.439 115.700 -0.045 0.000 2.500 446 S HA -0.179 4.291 4.470 -0.000 0.000 0.239 446 S C 1.726 176.297 174.600 -0.047 0.000 0.989 446 S CA 0.760 58.934 58.200 -0.042 0.000 0.951 446 S CB -0.125 63.054 63.200 -0.034 0.000 0.759 446 S HN 0.448 nan 8.310 nan 0.000 0.523 447 Q N 0.354 120.111 119.800 -0.072 0.000 2.396 447 Q HA 0.305 4.645 4.340 -0.000 0.000 0.209 447 Q C 2.251 178.182 176.000 -0.115 0.000 0.906 447 Q CA 0.353 56.104 55.803 -0.087 0.000 0.927 447 Q CB -0.371 28.298 28.738 -0.114 0.000 1.069 447 Q HN 0.519 nan 8.270 nan 0.000 0.523 448 V N 0.692 120.513 119.914 -0.156 0.000 2.287 448 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 448 V C 2.051 178.058 176.094 -0.145 0.000 1.053 448 V CA 1.968 64.109 62.300 -0.265 0.000 1.027 448 V CB -0.719 30.859 31.823 -0.408 0.000 0.646 448 V HN 0.292 nan 8.190 nan 0.000 0.447 449 Y N 0.973 121.184 120.300 -0.149 0.000 2.114 449 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 449 Y C 2.733 178.630 175.900 -0.005 0.000 1.143 449 Y CA 2.396 60.449 58.100 -0.078 0.000 1.135 449 Y CB -0.184 38.225 38.460 -0.085 0.000 0.980 449 Y HN 0.354 nan 8.280 nan 0.000 0.499 450 E N -0.060 120.207 120.200 0.112 0.000 2.110 450 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 450 E C 2.134 178.701 176.600 -0.056 0.000 0.988 450 E CA 1.293 57.717 56.400 0.041 0.000 0.804 450 E CB -0.277 29.453 29.700 0.051 0.000 0.745 450 E HN 0.594 nan 8.360 nan 0.000 0.458 451 L N 0.563 121.744 121.223 -0.070 0.000 2.017 451 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 451 L C 2.640 179.541 176.870 0.052 0.000 1.073 451 L CA 1.021 55.835 54.840 -0.044 0.000 0.745 451 L CB -0.427 41.532 42.059 -0.167 0.000 0.894 451 L HN 0.253 nan 8.230 nan 0.000 0.432 452 L N -0.378 120.859 121.223 0.024 0.000 2.046 452 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 452 L C 2.639 179.554 176.870 0.074 0.000 1.077 452 L CA 1.427 56.340 54.840 0.122 0.000 0.747 452 L CB -0.560 41.561 42.059 0.103 0.000 0.896 452 L HN 0.378 nan 8.230 nan 0.000 0.432 453 E N 0.886 120.994 120.200 -0.154 0.000 2.204 453 E HA -0.208 4.141 4.350 -0.000 0.000 0.195 453 E C 1.180 177.536 176.600 -0.407 0.000 0.990 453 E CA 1.048 57.119 56.400 -0.548 0.000 0.821 453 E CB 0.218 29.641 29.700 -0.460 0.000 0.750 453 E HN 0.432 nan 8.360 nan 0.000 0.477 454 K N 0.277 120.571 120.400 -0.177 0.000 2.498 454 K HA 0.059 4.379 4.320 -0.000 0.000 0.207 454 K C -0.570 176.012 176.600 -0.030 0.000 1.033 454 K CA 0.246 56.468 56.287 -0.108 0.000 1.138 454 K CB 0.748 33.211 32.500 -0.062 0.000 0.860 454 K HN 0.005 nan 8.250 nan 0.000 0.490 455 D N -0.576 119.817 120.400 -0.011 0.000 3.006 455 D HA -0.225 4.415 4.640 -0.000 0.000 0.205 455 D C -0.387 175.961 176.300 0.079 0.000 1.075 455 D CA 0.810 54.834 54.000 0.040 0.000 1.000 455 D CB -1.509 39.296 40.800 0.008 0.000 1.097 455 D HN 0.382 nan 8.370 nan 0.000 0.426 456 Y N 1.866 122.174 120.300 0.014 0.000 2.712 456 Y HA 0.219 4.769 4.550 -0.000 0.000 0.333 456 Y C 0.587 176.515 175.900 0.047 0.000 1.225 456 Y CA 0.528 58.645 58.100 0.028 0.000 1.499 456 Y CB 0.432 38.897 38.460 0.009 0.000 1.288 456 Y HN -0.148 nan 8.280 nan 0.000 0.575 457 R N 6.013 126.087 120.500 -0.710 0.000 2.698 457 R HA 0.315 4.655 4.340 -0.000 0.000 0.275 457 R C -0.842 175.034 176.300 -0.708 0.000 1.001 457 R CA -1.183 54.616 56.100 -0.503 0.000 0.896 457 R CB 1.664 31.892 30.300 -0.120 0.000 1.218 457 R HN 0.857 nan 8.270 nan 0.000 0.462 458 M N 2.042 121.295 119.600 -0.578 0.000 2.240 458 M HA -0.042 4.438 4.480 -0.000 0.000 0.346 458 M C 0.236 176.598 176.300 0.104 0.000 1.236 458 M CA 0.782 55.868 55.300 -0.356 0.000 0.986 458 M CB -0.013 32.148 32.600 -0.731 0.000 1.786 458 M HN 0.256 nan 8.290 nan 0.000 0.457 459 E N 1.705 121.959 120.200 0.089 0.000 2.422 459 E HA 0.090 4.439 4.350 -0.000 0.000 0.260 459 E C -0.067 176.535 176.600 0.003 0.000 1.108 459 E CA -0.083 56.364 56.400 0.078 0.000 0.943 459 E CB 0.366 30.084 29.700 0.031 0.000 0.961 459 E HN 0.367 nan 8.360 nan 0.000 0.443 460 R N 2.773 122.904 120.500 -0.615 0.000 2.421 460 R HA 0.085 4.425 4.340 -0.000 0.000 0.305 460 R C -2.115 174.024 176.300 -0.268 0.000 1.039 460 R CA -1.260 54.342 56.100 -0.830 0.000 1.003 460 R CB 0.043 29.663 30.300 -1.134 0.000 0.959 460 R HN 0.281 nan 8.270 nan 0.000 0.427 461 P HA -0.052 nan 4.420 nan 0.000 0.272 461 P C -1.004 176.213 177.300 -0.139 0.000 1.223 461 P CA -0.283 62.714 63.100 -0.171 0.000 0.784 461 P CB 0.769 32.262 31.700 -0.344 0.000 0.923 462 E N 0.816 120.955 120.200 -0.101 0.000 2.465 462 E HA 0.293 4.643 4.350 -0.000 0.000 0.260 462 E C 1.430 177.997 176.600 -0.055 0.000 0.980 462 E CA 0.788 57.147 56.400 -0.068 0.000 0.927 462 E CB -0.819 28.853 29.700 -0.046 0.000 0.934 462 E HN 0.861 nan 8.360 nan 0.000 0.459 463 G N 2.660 111.434 108.800 -0.044 0.000 2.234 463 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 463 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 463 G C 0.742 175.628 174.900 -0.025 0.000 0.987 463 G CA 0.228 45.315 45.100 -0.022 0.000 0.625 463 G HN 1.215 nan 8.290 nan 0.000 0.532 464 C N 3.575 122.843 119.300 -0.052 0.000 2.629 464 C HA 0.589 5.048 4.460 -0.000 0.000 0.410 464 C C -1.051 173.930 174.990 -0.016 0.000 1.339 464 C CA -1.628 57.367 59.018 -0.039 0.000 1.810 464 C CB -0.092 27.612 27.740 -0.059 0.000 2.549 464 C HN 0.408 nan 8.230 nan 0.000 0.589 465 P HA 0.093 nan 4.420 nan 0.000 0.267 465 P C 0.481 177.794 177.300 0.023 0.000 1.200 465 P CA 0.415 63.519 63.100 0.007 0.000 0.772 465 P CB 0.486 32.191 31.700 0.008 0.000 0.855 466 E N 2.535 122.746 120.200 0.019 0.000 2.209 466 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 466 E C 1.293 177.916 176.600 0.038 0.000 0.993 466 E CA 1.718 58.148 56.400 0.050 0.000 0.819 466 E CB -0.274 29.443 29.700 0.029 0.000 0.745 466 E HN 0.324 nan 8.360 nan 0.000 0.477 467 K N -0.749 119.640 120.400 -0.017 0.000 2.116 467 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 467 K C 2.028 178.559 176.600 -0.116 0.000 1.052 467 K CA 1.054 57.295 56.287 -0.077 0.000 0.952 467 K CB 0.079 32.514 32.500 -0.109 0.000 0.729 467 K HN 0.016 nan 8.250 nan 0.000 0.446 468 V N 0.605 120.473 119.914 -0.077 0.000 2.343 468 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 468 V C 2.024 178.121 176.094 0.005 0.000 1.051 468 V CA 1.629 63.898 62.300 -0.052 0.000 1.036 468 V CB -0.537 31.319 31.823 0.055 0.000 0.654 468 V HN 0.279 nan 8.190 nan 0.000 0.451 469 Y N 1.436 121.682 120.300 -0.090 0.000 2.181 469 Y HA -0.248 4.301 4.550 -0.001 0.000 0.288 469 Y C 2.684 178.495 175.900 -0.147 0.000 1.146 469 Y CA 2.075 60.112 58.100 -0.104 0.000 1.164 469 Y CB -0.307 38.121 38.460 -0.053 0.000 0.982 469 Y HN 0.500 nan 8.280 nan 0.000 0.515 470 E N -0.752 119.366 120.200 -0.138 0.000 2.153 470 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 470 E C 1.882 178.315 176.600 -0.277 0.000 0.988 470 E CA 1.269 57.534 56.400 -0.224 0.000 0.811 470 E CB -0.328 29.308 29.700 -0.107 0.000 0.746 470 E HN 0.403 nan 8.360 nan 0.000 0.466 471 L N 0.728 121.807 121.223 -0.239 0.000 2.072 471 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 471 L C 2.456 179.140 176.870 -0.311 0.000 1.079 471 L CA 1.513 56.230 54.840 -0.205 0.000 0.752 471 L CB -0.773 41.207 42.059 -0.133 0.000 0.906 471 L HN 0.315 nan 8.230 nan 0.000 0.436 472 M N -1.338 117.992 119.600 -0.449 0.000 2.088 472 M HA -0.285 4.195 4.480 -0.000 0.000 0.256 472 M C 2.322 177.848 176.300 -1.291 0.000 1.071 472 M CA 1.738 56.476 55.300 -0.937 0.000 1.097 472 M CB -0.230 31.796 32.600 -0.957 0.000 1.315 472 M HN 0.121 nan 8.290 nan 0.000 0.406 473 R N -0.275 119.656 120.500 -0.949 0.000 2.096 473 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 473 R C 2.108 178.190 176.300 -0.363 0.000 1.127 473 R CA 1.609 57.343 56.100 -0.610 0.000 0.968 473 R CB -1.013 28.957 30.300 -0.551 0.000 0.861 473 R HN 0.484 nan 8.270 nan 0.000 0.440 474 A N 0.080 122.701 122.820 -0.332 0.000 1.930 474 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 474 A C 2.482 179.948 177.584 -0.197 0.000 1.175 474 A CA 1.391 53.309 52.037 -0.199 0.000 0.627 474 A CB -0.704 18.200 19.000 -0.160 0.000 0.815 474 A HN 0.402 nan 8.150 nan 0.000 0.443 475 C N -2.298 116.801 119.300 -0.334 0.000 2.437 475 C HA -0.055 4.404 4.460 -0.000 0.000 0.283 475 C C 1.213 176.051 174.990 -0.254 0.000 1.424 475 C CA -0.174 58.672 59.018 -0.287 0.000 1.782 475 C CB -1.414 26.115 27.740 -0.351 0.000 1.833 475 C HN 0.808 nan 8.230 nan 0.000 0.532 476 W N 0.665 121.696 121.300 -0.449 0.000 3.015 476 W HA 0.322 4.982 4.660 -0.000 0.000 0.429 476 W C 0.385 176.777 176.519 -0.211 0.000 0.976 476 W CA -0.771 56.066 57.345 -0.846 0.000 2.086 476 W CB -1.043 27.817 29.460 -0.999 0.000 1.125 476 W HN 0.336 nan 8.180 nan 0.000 0.721 477 Q N 0.294 120.191 119.800 0.162 0.000 2.337 477 Q HA -0.101 4.239 4.340 -0.000 0.000 0.270 477 Q C 1.439 177.692 176.000 0.422 0.000 1.002 477 Q CA 0.184 56.134 55.803 0.246 0.000 0.888 477 Q CB 1.198 30.020 28.738 0.141 0.000 1.222 477 Q HN 0.358 nan 8.270 nan 0.000 0.400 478 W N 4.123 125.565 121.300 0.236 0.000 2.358 478 W HA -0.131 4.528 4.660 -0.001 0.000 0.303 478 W C 0.330 176.931 176.519 0.138 0.000 1.208 478 W CA 0.825 58.295 57.345 0.209 0.000 1.274 478 W CB 0.284 29.806 29.460 0.103 0.000 1.138 478 W HN 0.550 nan 8.180 nan 0.000 0.515 479 N N 1.547 120.421 118.700 0.291 0.000 2.411 479 N HA 0.048 4.787 4.740 -0.000 0.000 0.259 479 N C -1.805 173.748 175.510 0.072 0.000 1.103 479 N CA -1.430 51.710 53.050 0.150 0.000 0.954 479 N CB 1.314 39.910 38.487 0.183 0.000 1.085 479 N HN -0.146 nan 8.380 nan 0.000 0.485 480 P HA -0.160 nan 4.420 nan 0.000 0.216 480 P C 1.194 178.504 177.300 0.016 0.000 1.150 480 P CA 1.410 64.515 63.100 0.008 0.000 0.843 480 P CB 0.079 31.759 31.700 -0.032 0.000 0.787 481 S N -1.715 113.994 115.700 0.016 0.000 2.515 481 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 481 S C 1.438 176.047 174.600 0.016 0.000 0.987 481 S CA 0.817 59.023 58.200 0.011 0.000 0.936 481 S CB -0.950 62.256 63.200 0.010 0.000 0.766 481 S HN 0.022 nan 8.310 nan 0.000 0.528 482 D N 1.525 121.946 120.400 0.034 0.000 2.355 482 D HA 0.124 4.764 4.640 -0.000 0.000 0.218 482 D C 0.588 176.896 176.300 0.013 0.000 1.004 482 D CA 0.296 54.315 54.000 0.032 0.000 0.880 482 D CB 0.026 40.863 40.800 0.061 0.000 0.911 482 D HN 0.531 nan 8.370 nan 0.000 0.528 483 R N 1.506 122.011 120.500 0.008 0.000 2.490 483 R HA 0.286 4.625 4.340 -0.000 0.000 0.278 483 R C -2.164 174.096 176.300 -0.067 0.000 1.069 483 R CA -1.396 54.689 56.100 -0.025 0.000 1.080 483 R CB 0.371 30.667 30.300 -0.007 0.000 1.030 483 R HN 0.003 nan 8.270 nan 0.000 0.491 484 P HA -0.008 nan 4.420 nan 0.000 0.272 484 P C -0.499 176.696 177.300 -0.175 0.000 1.240 484 P CA -0.333 62.703 63.100 -0.107 0.000 0.791 484 P CB 0.792 32.435 31.700 -0.096 0.000 0.978 485 S N -0.059 115.563 115.700 -0.131 0.000 2.645 485 S HA 0.261 4.731 4.470 -0.000 0.000 0.266 485 S C 0.971 175.465 174.600 -0.176 0.000 1.258 485 S CA -0.354 57.755 58.200 -0.152 0.000 0.990 485 S CB -0.082 63.097 63.200 -0.035 0.000 0.967 485 S HN 0.212 nan 8.310 nan 0.000 0.556 486 F N 0.599 120.515 119.950 -0.057 0.000 2.325 486 F HA 0.132 4.659 4.527 -0.001 0.000 0.299 486 F C 2.666 178.446 175.800 -0.032 0.000 1.090 486 F CA 0.743 58.682 58.000 -0.103 0.000 1.392 486 F CB -1.154 37.761 39.000 -0.141 0.000 1.053 486 F HN 0.770 nan 8.300 nan 0.000 0.521 487 A N 0.171 123.091 122.820 0.166 0.000 1.877 487 A HA -0.217 4.102 4.320 -0.000 0.000 0.216 487 A C 2.144 179.814 177.584 0.143 0.000 1.186 487 A CA 1.942 54.067 52.037 0.146 0.000 0.620 487 A CB -0.749 18.309 19.000 0.097 0.000 0.822 487 A HN 0.415 nan 8.150 nan 0.000 0.443 488 E N -0.435 119.813 120.200 0.080 0.000 2.106 488 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 488 E C 1.875 178.518 176.600 0.072 0.000 0.984 488 E CA 1.073 57.505 56.400 0.053 0.000 0.806 488 E CB -0.277 29.428 29.700 0.008 0.000 0.750 488 E HN 0.682 nan 8.360 nan 0.000 0.458 489 I N 0.976 121.597 120.570 0.085 0.000 2.179 489 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 489 I C 2.716 179.012 176.117 0.298 0.000 1.088 489 I CA 1.338 62.738 61.300 0.167 0.000 1.357 489 I CB -0.373 37.673 38.000 0.077 0.000 1.051 489 I HN 0.279 nan 8.210 nan 0.000 0.409 490 H N 0.630 119.792 119.070 0.153 0.000 2.353 490 H HA -0.249 4.307 4.556 -0.000 0.000 0.300 490 H C 2.225 177.657 175.328 0.174 0.000 1.090 490 H CA 2.036 58.180 56.048 0.160 0.000 1.327 490 H CB 0.161 29.977 29.762 0.088 0.000 1.383 490 H HN 0.272 nan 8.280 nan 0.000 0.508 491 Q N 1.017 120.826 119.800 0.015 0.000 2.135 491 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 491 Q C 2.329 178.303 176.000 -0.044 0.000 0.981 491 Q CA 2.025 57.791 55.803 -0.061 0.000 0.856 491 Q CB -0.520 28.232 28.738 0.023 0.000 0.902 491 Q HN 0.526 nan 8.270 nan 0.000 0.425 492 A N -0.929 121.886 122.820 -0.008 0.000 1.897 492 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 492 A C 1.850 179.362 177.584 -0.120 0.000 1.181 492 A CA 1.150 53.136 52.037 -0.085 0.000 0.620 492 A CB -0.795 18.119 19.000 -0.144 0.000 0.821 492 A HN 0.454 nan 8.150 nan 0.000 0.443 493 F N -0.034 119.921 119.950 0.008 0.000 2.234 493 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 493 F C 2.343 178.177 175.800 0.056 0.000 1.087 493 F CA 1.616 59.645 58.000 0.048 0.000 1.340 493 F CB -0.160 38.891 39.000 0.086 0.000 1.031 493 F HN 0.351 nan 8.300 nan 0.000 0.500 494 E N -0.266 119.991 120.200 0.095 0.000 2.047 494 E HA -0.181 4.168 4.350 -0.000 0.000 0.191 494 E C 2.098 178.775 176.600 0.128 0.000 0.987 494 E CA 1.795 58.244 56.400 0.083 0.000 0.799 494 E CB -0.104 29.500 29.700 -0.159 0.000 0.752 494 E HN 0.227 nan 8.360 nan 0.000 0.449 495 T N 0.878 115.456 114.554 0.040 0.000 2.665 495 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 495 T C 1.842 176.561 174.700 0.032 0.000 1.035 495 T CA 1.741 63.853 62.100 0.020 0.000 1.151 495 T CB -0.162 68.697 68.868 -0.016 0.000 0.862 495 T HN 0.210 nan 8.240 nan 0.000 0.438 496 M N -0.261 119.364 119.600 0.042 0.000 2.132 496 M HA 0.029 4.509 4.480 -0.000 0.000 0.263 496 M C 2.090 178.474 176.300 0.140 0.000 1.065 496 M CA 1.423 56.752 55.300 0.049 0.000 1.122 496 M CB -0.379 32.217 32.600 -0.008 0.000 1.365 496 M HN 0.241 nan 8.290 nan 0.000 0.411 497 F N 1.430 121.427 119.950 0.077 0.000 2.134 497 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 497 F C 2.254 178.088 175.800 0.057 0.000 1.097 497 F CA 1.701 59.762 58.000 0.102 0.000 1.264 497 F CB -0.391 38.711 39.000 0.169 0.000 1.001 497 F HN 0.129 nan 8.300 nan 0.000 0.479 498 Q N -0.170 119.569 119.800 -0.103 0.000 2.224 498 Q HA -0.149 4.190 4.340 -0.000 0.000 0.203 498 Q C 1.722 177.616 176.000 -0.176 0.000 0.970 498 Q CA 1.518 57.192 55.803 -0.216 0.000 0.865 498 Q CB -0.191 28.517 28.738 -0.050 0.000 0.922 498 Q HN 0.583 nan 8.270 nan 0.000 0.445 499 E N -0.105 120.034 120.200 -0.101 0.000 2.478 499 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 499 E C 0.141 176.693 176.600 -0.080 0.000 1.045 499 E CA -0.189 56.165 56.400 -0.075 0.000 0.868 499 E CB 0.586 30.261 29.700 -0.041 0.000 0.885 499 E HN 0.055 nan 8.360 nan 0.000 0.505 500 S N 0.000 115.635 115.700 -0.108 0.000 2.498 500 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 500 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 500 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517