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 3llk_1_B DATA FIRST_RESID 295 DATA SEQUENCE DRSKIYMADL ESALHYILRI EVGRFPVLEG QRLVALKKFV AVLAKYFPGR DATA SEQUENCE PLVQNFLHSV NEWLKRQKRN KIPYSFFKTA LDDRKEGAVL AKKVNWIGcQ DATA SEQUENCE GSEPHFRGFP cSLWVLFHFL TVQAARQXXX XXQEAAKAKE VLPAIRGYVH DATA SEQUENCE YFFGCRDCAS HFEQMAAASM HRVGSPNAAV LWLWSSHNRV NARLAGAPSE DATA SEQUENCE DPQFPKVQWP PRELCSACHN ERLDVPVWDV EATLNFLKAH FSPSNIIL 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 295 D HA 0.000 nan 4.640 nan 0.000 0.175 295 D C 0.000 176.487 176.300 0.311 0.000 2.045 295 D CA 0.000 54.168 54.000 0.279 0.000 0.868 295 D CB 0.000 40.933 40.800 0.221 0.000 0.688 296 R N 0.564 121.235 120.500 0.285 0.000 2.328 296 R HA -0.042 4.296 4.340 -0.003 0.000 0.207 296 R C 1.644 178.164 176.300 0.367 0.000 1.056 296 R CA 1.156 57.454 56.100 0.330 0.000 1.016 296 R CB 0.054 30.546 30.300 0.321 0.000 0.872 296 R HN 0.324 nan 8.270 nan 0.000 0.471 297 S N -0.315 115.554 115.700 0.281 0.000 2.593 297 S HA 0.124 4.592 4.470 -0.003 0.000 0.217 297 S C 0.408 175.111 174.600 0.172 0.000 0.966 297 S CA -0.107 58.270 58.200 0.296 0.000 0.914 297 S CB 0.287 63.596 63.200 0.181 0.000 0.776 297 S HN 0.075 nan 8.310 nan 0.000 0.523 298 K N 0.306 120.758 120.400 0.087 0.000 2.443 298 K HA 0.613 4.931 4.320 -0.003 0.000 0.251 298 K C -1.212 175.296 176.600 -0.152 0.000 0.972 298 K CA -0.765 55.433 56.287 -0.150 0.000 0.833 298 K CB 1.999 34.364 32.500 -0.225 0.000 1.317 298 K HN 0.106 nan 8.250 nan 0.000 0.441 299 I N 1.584 122.006 120.570 -0.248 0.000 2.525 299 I HA 0.313 4.481 4.170 -0.003 0.000 0.301 299 I C -0.974 175.022 176.117 -0.202 0.000 0.992 299 I CA -0.885 60.380 61.300 -0.058 0.000 1.162 299 I CB 0.934 38.981 38.000 0.078 0.000 1.332 299 I HN 0.427 nan 8.210 nan 0.000 0.458 300 Y N 4.735 125.099 120.300 0.106 0.000 2.328 300 Y HA 0.193 4.741 4.550 -0.004 0.000 0.337 300 Y C 0.924 176.880 175.900 0.093 0.000 0.966 300 Y CA -0.800 57.357 58.100 0.094 0.000 1.136 300 Y CB 1.760 40.286 38.460 0.110 0.000 1.170 300 Y HN 0.564 nan 8.280 nan 0.000 0.470 301 M N 2.971 122.663 119.600 0.153 0.000 2.260 301 M HA -0.224 4.254 4.480 -0.003 0.000 0.261 301 M C 1.950 178.350 176.300 0.166 0.000 1.066 301 M CA 2.026 57.390 55.300 0.107 0.000 1.082 301 M CB -0.352 32.284 32.600 0.060 0.000 1.388 301 M HN 0.836 nan 8.290 nan 0.000 0.419 302 A N -0.322 122.617 122.820 0.199 0.000 1.902 302 A HA -0.191 4.126 4.320 -0.003 0.000 0.217 302 A C 1.944 179.654 177.584 0.209 0.000 1.181 302 A CA 2.083 54.215 52.037 0.159 0.000 0.623 302 A CB -0.951 18.130 19.000 0.136 0.000 0.818 302 A HN 0.585 nan 8.150 nan 0.000 0.443 303 D N -0.014 120.574 120.400 0.314 0.000 2.144 303 D HA -0.089 4.549 4.640 -0.003 0.000 0.200 303 D C 1.976 178.530 176.300 0.423 0.000 0.978 303 D CA 1.067 55.340 54.000 0.454 0.000 0.833 303 D CB -0.222 40.824 40.800 0.409 0.000 0.961 303 D HN 0.458 nan 8.370 nan 0.000 0.470 304 L N 0.827 122.238 121.223 0.314 0.000 2.093 304 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 304 L C 2.332 179.453 176.870 0.418 0.000 1.085 304 L CA 1.047 56.087 54.840 0.333 0.000 0.755 304 L CB -0.265 41.889 42.059 0.159 0.000 0.904 304 L HN -0.041 nan 8.230 nan 0.000 0.435 305 E N -0.542 119.844 120.200 0.310 0.000 2.158 305 E HA -0.114 4.234 4.350 -0.003 0.000 0.191 305 E C 2.314 179.017 176.600 0.172 0.000 0.982 305 E CA 0.979 57.506 56.400 0.212 0.000 0.823 305 E CB 0.131 29.904 29.700 0.122 0.000 0.766 305 E HN 0.322 nan 8.360 nan 0.000 0.468 306 S N 0.741 116.532 115.700 0.151 0.000 2.402 306 S HA -0.121 4.347 4.470 -0.003 0.000 0.229 306 S C 2.056 176.875 174.600 0.364 0.000 1.021 306 S CA 0.843 59.075 58.200 0.053 0.000 0.974 306 S CB -0.056 62.835 63.200 -0.515 0.000 0.800 306 S HN 0.349 nan 8.310 nan 0.000 0.484 307 A N 1.716 124.858 122.820 0.535 0.000 1.877 307 A HA -0.003 4.315 4.320 -0.003 0.000 0.216 307 A C 2.086 179.960 177.584 0.482 0.000 1.186 307 A CA 1.078 53.510 52.037 0.658 0.000 0.620 307 A CB -0.726 18.550 19.000 0.460 0.000 0.822 307 A HN 0.439 nan 8.150 nan 0.000 0.443 308 L N -1.397 120.007 121.223 0.301 0.000 2.017 308 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 308 L C 2.707 179.688 176.870 0.185 0.000 1.073 308 L CA 2.059 56.993 54.840 0.157 0.000 0.745 308 L CB -0.826 41.201 42.059 -0.053 0.000 0.894 308 L HN 0.708 nan 8.230 nan 0.000 0.432 309 H N -0.837 118.298 119.070 0.109 0.000 2.321 309 H HA -0.279 4.274 4.556 -0.004 0.000 0.300 309 H C 2.185 177.570 175.328 0.096 0.000 1.087 309 H CA 2.019 58.104 56.048 0.061 0.000 1.319 309 H CB -0.347 29.412 29.762 -0.004 0.000 1.379 309 H HN 0.287 nan 8.280 nan 0.000 0.501 310 Y N 0.146 120.388 120.300 -0.097 0.000 2.224 310 Y HA -0.135 4.413 4.550 -0.003 0.000 0.289 310 Y C 2.286 178.042 175.900 -0.240 0.000 1.146 310 Y CA 1.743 59.692 58.100 -0.253 0.000 1.182 310 Y CB -0.165 38.142 38.460 -0.254 0.000 0.983 310 Y HN 0.249 nan 8.280 nan 0.000 0.524 311 I N -0.519 120.150 120.570 0.166 0.000 2.142 311 I HA -0.345 3.822 4.170 -0.003 0.000 0.240 311 I C 2.162 178.370 176.117 0.151 0.000 1.078 311 I CA 1.448 62.889 61.300 0.236 0.000 1.343 311 I CB -0.471 37.705 38.000 0.294 0.000 1.046 311 I HN 0.208 nan 8.210 nan 0.000 0.405 312 L N -0.067 121.241 121.223 0.141 0.000 2.093 312 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 312 L C 2.618 179.629 176.870 0.235 0.000 1.085 312 L CA 1.125 56.110 54.840 0.243 0.000 0.755 312 L CB -0.487 41.713 42.059 0.235 0.000 0.904 312 L HN 0.214 nan 8.230 nan 0.000 0.435 313 R N -0.842 119.632 120.500 -0.043 0.000 2.206 313 R HA 0.152 4.490 4.340 -0.003 0.000 0.198 313 R C 1.829 178.012 176.300 -0.195 0.000 0.986 313 R CA 0.679 56.735 56.100 -0.073 0.000 1.029 313 R CB 0.262 30.361 30.300 -0.335 0.000 0.966 313 R HN 0.278 nan 8.270 nan 0.000 0.487 314 I N 0.513 120.851 120.570 -0.386 0.000 2.962 314 I HA 0.011 4.179 4.170 -0.003 0.000 0.246 314 I C 2.108 178.022 176.117 -0.338 0.000 1.091 314 I CA 0.581 61.569 61.300 -0.520 0.000 1.469 314 I CB -1.168 36.153 38.000 -1.132 0.000 1.324 314 I HN 0.004 nan 8.210 nan 0.000 0.461 315 E N 1.306 121.378 120.200 -0.214 0.000 2.038 315 E HA -0.159 4.189 4.350 -0.003 0.000 0.195 315 E C 2.285 179.047 176.600 0.270 0.000 1.000 315 E CA 1.442 57.899 56.400 0.095 0.000 0.803 315 E CB -0.170 29.735 29.700 0.343 0.000 0.750 315 E HN 0.236 nan 8.360 nan 0.000 0.448 316 V N 0.901 120.970 119.914 0.258 0.000 2.548 316 V HA -0.116 4.002 4.120 -0.003 0.000 0.249 316 V C 2.328 178.467 176.094 0.076 0.000 1.055 316 V CA 1.700 64.230 62.300 0.383 0.000 1.065 316 V CB -0.729 31.224 31.823 0.217 0.000 0.681 316 V HN 0.346 nan 8.190 nan 0.000 0.462 317 G N -0.167 108.416 108.800 -0.362 0.000 2.559 317 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.216 317 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.216 317 G C 1.599 176.093 174.900 -0.676 0.000 1.126 317 G CA 0.023 44.418 45.100 -1.175 0.000 0.778 317 G HN 0.433 nan 8.290 nan 0.000 0.543 318 R N -0.798 119.446 120.500 -0.428 0.000 2.316 318 R HA 0.091 4.429 4.340 -0.003 0.000 0.202 318 R C -0.435 175.421 176.300 -0.740 0.000 1.029 318 R CA 0.163 55.932 56.100 -0.552 0.000 1.018 318 R CB -0.012 29.913 30.300 -0.626 0.000 0.888 318 R HN 0.325 nan 8.270 nan 0.000 0.471 319 F N 0.145 119.999 119.950 -0.161 0.000 2.403 319 F HA 0.313 4.838 4.527 -0.004 0.000 0.355 319 F C -1.606 174.187 175.800 -0.012 0.000 1.119 319 F CA -2.924 55.030 58.000 -0.077 0.000 1.007 319 F CB 1.799 40.772 39.000 -0.046 0.000 1.194 319 F HN -0.244 nan 8.300 nan 0.000 0.443 320 P HA -0.102 nan 4.420 nan 0.000 0.217 320 P C -0.208 177.226 177.300 0.222 0.000 1.150 320 P CA 1.149 64.344 63.100 0.159 0.000 0.832 320 P CB 0.356 32.110 31.700 0.091 0.000 0.787 321 V N 0.481 120.517 119.914 0.203 0.000 2.487 321 V HA 0.253 4.371 4.120 -0.003 0.000 0.298 321 V C -0.235 175.947 176.094 0.146 0.000 1.028 321 V CA -0.638 61.763 62.300 0.168 0.000 0.860 321 V CB 1.868 33.754 31.823 0.105 0.000 0.991 321 V HN -0.129 nan 8.190 nan 0.000 0.427 322 L N 6.282 127.590 121.223 0.141 0.000 2.262 322 L HA 0.700 5.038 4.340 -0.003 0.000 0.288 322 L C 0.187 177.069 176.870 0.021 0.000 1.035 322 L CA -0.002 54.883 54.840 0.075 0.000 0.820 322 L CB 0.833 42.973 42.059 0.134 0.000 1.204 322 L HN 0.892 nan 8.230 nan 0.000 0.424 323 E N 2.216 122.382 120.200 -0.058 0.000 2.435 323 E HA 0.693 5.041 4.350 -0.003 0.000 0.272 323 E C 0.168 176.693 176.600 -0.126 0.000 1.031 323 E CA -0.570 55.794 56.400 -0.061 0.000 0.872 323 E CB 1.249 30.929 29.700 -0.034 0.000 1.588 323 E HN 0.479 nan 8.360 nan 0.000 0.460 324 G N 0.714 109.453 108.800 -0.102 0.000 2.574 324 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.295 324 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.295 324 G C 0.732 175.512 174.900 -0.200 0.000 1.300 324 G CA 0.697 45.720 45.100 -0.129 0.000 0.944 324 G HN 0.524 nan 8.290 nan 0.000 0.551 325 Q N -0.273 119.372 119.800 -0.258 0.000 2.152 325 Q HA -0.159 4.179 4.340 -0.003 0.000 0.206 325 Q C 2.751 178.354 176.000 -0.662 0.000 0.985 325 Q CA 2.251 57.825 55.803 -0.382 0.000 0.863 325 Q CB -0.385 28.135 28.738 -0.363 0.000 0.904 325 Q HN 0.682 nan 8.270 nan 0.000 0.422 326 R N 0.010 120.014 120.500 -0.826 0.000 2.091 326 R HA -0.172 4.166 4.340 -0.003 0.000 0.238 326 R C 2.216 178.364 176.300 -0.254 0.000 1.136 326 R CA 1.303 56.926 56.100 -0.795 0.000 0.959 326 R CB -0.321 29.513 30.300 -0.776 0.000 0.856 326 R HN 0.224 nan 8.270 nan 0.000 0.437 327 L N 0.453 121.571 121.223 -0.176 0.000 2.093 327 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 327 L C 2.023 178.885 176.870 -0.012 0.000 1.085 327 L CA 1.318 56.138 54.840 -0.032 0.000 0.755 327 L CB -0.209 41.828 42.059 -0.036 0.000 0.904 327 L HN 0.036 nan 8.230 nan 0.000 0.435 328 V N 0.188 120.064 119.914 -0.063 0.000 2.261 328 V HA -0.310 3.808 4.120 -0.003 0.000 0.246 328 V C 2.817 178.934 176.094 0.037 0.000 1.047 328 V CA 1.734 64.020 62.300 -0.022 0.000 1.015 328 V CB -1.445 30.350 31.823 -0.047 0.000 0.642 328 V HN 0.592 nan 8.190 nan 0.000 0.446 329 A N -0.187 122.656 122.820 0.038 0.000 1.940 329 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 329 A C 2.171 179.909 177.584 0.255 0.000 1.176 329 A CA 2.271 54.419 52.037 0.184 0.000 0.631 329 A CB -0.592 18.577 19.000 0.281 0.000 0.814 329 A HN 0.488 nan 8.150 nan 0.000 0.446 330 L N -0.414 120.949 121.223 0.234 0.000 2.056 330 L HA -0.077 4.261 4.340 -0.003 0.000 0.207 330 L C 2.132 179.068 176.870 0.108 0.000 1.078 330 L CA 2.208 57.122 54.840 0.124 0.000 0.749 330 L CB -0.511 41.557 42.059 0.014 0.000 0.901 330 L HN 0.325 nan 8.230 nan 0.000 0.433 331 K N -0.374 120.076 120.400 0.083 0.000 2.057 331 K HA -0.154 4.163 4.320 -0.003 0.000 0.207 331 K C 2.095 178.740 176.600 0.075 0.000 1.049 331 K CA 1.648 57.972 56.287 0.061 0.000 0.931 331 K CB -0.150 32.372 32.500 0.037 0.000 0.714 331 K HN 0.327 nan 8.250 nan 0.000 0.440 332 K N 0.027 120.492 120.400 0.107 0.000 2.097 332 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 332 K C 2.029 178.719 176.600 0.149 0.000 1.049 332 K CA 1.236 57.592 56.287 0.114 0.000 0.933 332 K CB -0.201 32.377 32.500 0.130 0.000 0.717 332 K HN 0.065 nan 8.250 nan 0.000 0.442 333 F N 1.496 121.477 119.950 0.051 0.000 2.146 333 F HA -0.157 4.368 4.527 -0.004 0.000 0.298 333 F C 1.946 177.744 175.800 -0.003 0.000 1.096 333 F CA 0.882 58.902 58.000 0.034 0.000 1.275 333 F CB -0.194 38.838 39.000 0.054 0.000 1.008 333 F HN -0.299 nan 8.300 nan 0.000 0.480 334 V N 0.352 120.245 119.914 -0.034 0.000 2.407 334 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 334 V C 2.693 178.683 176.094 -0.172 0.000 1.055 334 V CA 1.606 63.821 62.300 -0.141 0.000 1.049 334 V CB -1.504 30.306 31.823 -0.021 0.000 0.662 334 V HN 0.452 nan 8.190 nan 0.000 0.455 335 A N -0.175 122.586 122.820 -0.098 0.000 1.877 335 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 335 A C 2.404 179.906 177.584 -0.137 0.000 1.186 335 A CA 2.019 53.999 52.037 -0.096 0.000 0.620 335 A CB -0.730 18.248 19.000 -0.036 0.000 0.822 335 A HN 0.315 nan 8.150 nan 0.000 0.443 336 V N 0.198 120.044 119.914 -0.114 0.000 2.332 336 V HA -0.274 3.843 4.120 -0.003 0.000 0.248 336 V C 2.574 178.595 176.094 -0.121 0.000 1.055 336 V CA 2.002 64.271 62.300 -0.052 0.000 1.038 336 V CB -0.709 31.111 31.823 -0.004 0.000 0.651 336 V HN 0.565 nan 8.190 nan 0.000 0.450 337 L N -0.217 120.820 121.223 -0.310 0.000 2.046 337 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 337 L C 2.733 179.492 176.870 -0.184 0.000 1.077 337 L CA 1.539 56.223 54.840 -0.260 0.000 0.747 337 L CB -0.797 41.007 42.059 -0.425 0.000 0.896 337 L HN 0.371 nan 8.230 nan 0.000 0.432 338 A N 0.123 122.775 122.820 -0.281 0.000 1.940 338 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 338 A C 2.379 179.722 177.584 -0.402 0.000 1.176 338 A CA 2.177 53.951 52.037 -0.438 0.000 0.631 338 A CB -0.377 18.361 19.000 -0.437 0.000 0.814 338 A HN 0.371 nan 8.150 nan 0.000 0.446 339 K N -2.775 117.432 120.400 -0.320 0.000 2.262 339 K HA 0.005 4.323 4.320 -0.003 0.000 0.200 339 K C 0.944 177.262 176.600 -0.470 0.000 1.049 339 K CA 0.880 56.913 56.287 -0.423 0.000 0.979 339 K CB -0.010 32.095 32.500 -0.658 0.000 0.773 339 K HN 0.498 nan 8.250 nan 0.000 0.474 340 Y N -1.181 119.134 120.300 0.025 0.000 2.426 340 Y HA 0.217 4.765 4.550 -0.003 0.000 0.249 340 Y C 0.007 175.955 175.900 0.080 0.000 1.103 340 Y CA -1.240 56.897 58.100 0.061 0.000 1.256 340 Y CB 0.114 38.610 38.460 0.059 0.000 1.208 340 Y HN -0.097 nan 8.280 nan 0.000 0.519 341 F N 6.117 126.098 119.950 0.053 0.000 2.578 341 F HA 0.174 4.699 4.527 -0.003 0.000 0.376 341 F C -1.788 173.998 175.800 -0.023 0.000 1.085 341 F CA -2.320 55.676 58.000 -0.007 0.000 1.260 341 F CB 0.881 39.844 39.000 -0.062 0.000 1.095 341 F HN -0.121 nan 8.300 nan 0.000 0.573 342 P HA 0.126 nan 4.420 nan 0.000 0.228 342 P C 0.079 177.115 177.300 -0.441 0.000 1.748 342 P CA 0.021 62.813 63.100 -0.514 0.000 0.909 342 P CB -0.348 30.861 31.700 -0.819 0.000 1.882 343 G N 1.554 110.340 108.800 -0.022 0.000 2.572 343 G HA2 0.312 4.270 3.960 -0.003 0.000 0.261 343 G HA3 0.312 4.270 3.960 -0.003 0.000 0.261 343 G C 0.386 175.364 174.900 0.130 0.000 1.197 343 G CA -0.703 44.560 45.100 0.272 0.000 0.870 343 G HN 0.318 nan 8.290 nan 0.000 0.548 344 R N 1.255 121.832 120.500 0.127 0.000 2.571 344 R HA 0.348 4.686 4.340 -0.003 0.000 0.259 344 R C -1.563 174.793 176.300 0.092 0.000 1.226 344 R CA -1.050 55.097 56.100 0.079 0.000 1.157 344 R CB -0.072 30.264 30.300 0.060 0.000 1.220 344 R HN 0.303 nan 8.270 nan 0.000 0.605 345 P HA -0.230 nan 4.420 nan 0.000 0.211 345 P C 1.604 178.952 177.300 0.079 0.000 1.181 345 P CA 1.583 64.723 63.100 0.066 0.000 0.929 345 P CB -0.157 31.568 31.700 0.042 0.000 0.789 346 L N -0.577 120.682 121.223 0.060 0.000 1.957 346 L HA -0.224 4.114 4.340 -0.003 0.000 0.228 346 L C 2.841 179.770 176.870 0.098 0.000 1.086 346 L CA 1.992 56.866 54.840 0.058 0.000 0.796 346 L CB -1.906 40.165 42.059 0.020 0.000 0.900 346 L HN -0.160 nan 8.230 nan 0.000 0.439 347 V N -0.634 119.335 119.914 0.092 0.000 2.250 347 V HA -0.373 3.745 4.120 -0.003 0.000 0.253 347 V C 2.529 178.728 176.094 0.175 0.000 1.065 347 V CA 2.328 64.702 62.300 0.124 0.000 1.039 347 V CB -0.696 31.213 31.823 0.143 0.000 0.647 347 V HN 0.475 nan 8.190 nan 0.000 0.446 348 Q N 0.033 119.941 119.800 0.181 0.000 2.226 348 Q HA -0.140 4.198 4.340 -0.003 0.000 0.204 348 Q C 2.017 178.183 176.000 0.276 0.000 0.975 348 Q CA 1.525 57.448 55.803 0.200 0.000 0.866 348 Q CB -0.415 28.462 28.738 0.230 0.000 0.915 348 Q HN 0.701 nan 8.270 nan 0.000 0.440 349 N N -0.917 117.915 118.700 0.220 0.000 2.171 349 N HA -0.121 4.617 4.740 -0.003 0.000 0.184 349 N C 1.421 177.034 175.510 0.172 0.000 1.021 349 N CA 0.892 54.058 53.050 0.194 0.000 0.854 349 N CB -0.426 38.132 38.487 0.118 0.000 0.994 349 N HN 0.272 nan 8.380 nan 0.000 0.426 350 F N 2.382 122.335 119.950 0.007 0.000 2.095 350 F HA -0.089 4.436 4.527 -0.003 0.000 0.298 350 F C 2.097 177.857 175.800 -0.067 0.000 1.104 350 F CA 1.149 59.120 58.000 -0.048 0.000 1.232 350 F CB -0.471 38.480 39.000 -0.080 0.000 0.987 350 F HN -0.080 nan 8.300 nan 0.000 0.475 351 L N -0.697 120.417 121.223 -0.183 0.000 2.046 351 L HA -0.245 4.092 4.340 -0.003 0.000 0.208 351 L C 2.500 179.178 176.870 -0.320 0.000 1.077 351 L CA 1.760 56.385 54.840 -0.358 0.000 0.747 351 L CB -1.131 40.750 42.059 -0.298 0.000 0.896 351 L HN 0.188 nan 8.230 nan 0.000 0.432 352 H N -1.526 117.471 119.070 -0.122 0.000 2.387 352 H HA -0.151 4.403 4.556 -0.003 0.000 0.299 352 H C 2.612 177.882 175.328 -0.096 0.000 1.090 352 H CA 1.636 57.630 56.048 -0.089 0.000 1.332 352 H CB -0.017 29.715 29.762 -0.051 0.000 1.386 352 H HN 0.178 nan 8.280 nan 0.000 0.516 353 S N -0.244 115.451 115.700 -0.008 0.000 2.368 353 S HA -0.132 4.336 4.470 -0.003 0.000 0.225 353 S C 2.235 176.775 174.600 -0.100 0.000 1.030 353 S CA 1.158 59.330 58.200 -0.048 0.000 0.999 353 S CB -0.394 62.767 63.200 -0.066 0.000 0.844 353 S HN 0.200 nan 8.310 nan 0.000 0.459 354 V N 2.550 122.298 119.914 -0.277 0.000 2.379 354 V HA -0.128 3.990 4.120 -0.003 0.000 0.245 354 V C 2.444 178.536 176.094 -0.004 0.000 1.044 354 V CA 1.948 64.100 62.300 -0.248 0.000 1.036 354 V CB -0.974 30.539 31.823 -0.517 0.000 0.664 354 V HN 0.634 nan 8.190 nan 0.000 0.453 355 N N 0.018 118.680 118.700 -0.063 0.000 2.069 355 N HA -0.227 4.511 4.740 -0.003 0.000 0.191 355 N C 1.858 177.394 175.510 0.042 0.000 1.031 355 N CA 1.498 54.541 53.050 -0.011 0.000 0.852 355 N CB 0.068 38.514 38.487 -0.069 0.000 1.018 355 N HN 0.439 nan 8.380 nan 0.000 0.423 356 E N 0.364 120.590 120.200 0.044 0.000 2.058 356 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 356 E C 1.539 178.180 176.600 0.068 0.000 0.997 356 E CA 0.844 57.272 56.400 0.047 0.000 0.801 356 E CB -0.736 28.992 29.700 0.047 0.000 0.746 356 E HN 0.568 nan 8.360 nan 0.000 0.450 357 W N 1.701 122.958 121.300 -0.072 0.000 2.318 357 W HA -0.187 4.471 4.660 -0.003 0.000 0.313 357 W C 2.139 178.635 176.519 -0.038 0.000 1.221 357 W CA 1.571 58.870 57.345 -0.078 0.000 1.266 357 W CB -0.449 28.929 29.460 -0.136 0.000 1.150 357 W HN -0.001 nan 8.180 nan 0.000 0.496 358 L N 0.499 121.851 121.223 0.214 0.000 2.046 358 L HA -0.244 4.094 4.340 -0.003 0.000 0.208 358 L C 2.444 179.261 176.870 -0.088 0.000 1.077 358 L CA 1.789 56.670 54.840 0.069 0.000 0.747 358 L CB -0.765 41.402 42.059 0.180 0.000 0.896 358 L HN -0.051 nan 8.230 nan 0.000 0.432 359 K N -0.405 119.966 120.400 -0.048 0.000 2.209 359 K HA -0.147 4.171 4.320 -0.003 0.000 0.204 359 K C 2.154 178.690 176.600 -0.107 0.000 1.048 359 K CA 1.000 57.251 56.287 -0.060 0.000 0.940 359 K CB -0.062 32.421 32.500 -0.029 0.000 0.729 359 K HN 0.313 nan 8.250 nan 0.000 0.451 360 R N 0.694 121.089 120.500 -0.175 0.000 2.062 360 R HA -0.011 4.327 4.340 -0.003 0.000 0.229 360 R C 0.359 176.516 176.300 -0.240 0.000 1.128 360 R CA 0.505 56.483 56.100 -0.204 0.000 0.960 360 R CB -0.097 30.046 30.300 -0.261 0.000 0.855 360 R HN 0.113 nan 8.270 nan 0.000 0.432 361 Q N 1.761 121.334 119.800 -0.378 0.000 2.339 361 Q HA -0.101 4.236 4.340 -0.003 0.000 0.308 361 Q C 0.348 176.257 176.000 -0.152 0.000 1.097 361 Q CA 0.789 56.407 55.803 -0.308 0.000 1.007 361 Q CB 0.668 29.166 28.738 -0.399 0.000 1.051 361 Q HN -0.068 nan 8.270 nan 0.000 0.381 362 K N 2.014 122.353 120.400 -0.102 0.000 2.358 362 K HA 0.122 4.440 4.320 -0.003 0.000 0.197 362 K C -0.073 176.501 176.600 -0.045 0.000 1.025 362 K CA 0.170 56.419 56.287 -0.065 0.000 1.104 362 K CB 0.620 33.089 32.500 -0.053 0.000 0.855 362 K HN 0.362 nan 8.250 nan 0.000 0.531 363 R N 1.350 121.827 120.500 -0.039 0.000 2.357 363 R HA 0.103 4.440 4.340 -0.003 0.000 0.296 363 R C 0.327 176.619 176.300 -0.014 0.000 1.052 363 R CA -0.136 55.952 56.100 -0.021 0.000 0.988 363 R CB 0.508 30.802 30.300 -0.010 0.000 1.025 363 R HN 0.128 nan 8.270 nan 0.000 0.469 364 N N 1.793 120.485 118.700 -0.013 0.000 2.471 364 N HA -0.062 4.676 4.740 -0.003 0.000 0.205 364 N C -0.508 175.001 175.510 -0.003 0.000 1.251 364 N CA 0.242 53.284 53.050 -0.013 0.000 0.843 364 N CB 0.326 38.802 38.487 -0.018 0.000 1.044 364 N HN 0.410 nan 8.380 nan 0.000 0.461 365 K N 0.378 120.788 120.400 0.015 0.000 2.571 365 K HA 0.369 4.687 4.320 -0.003 0.000 0.252 365 K C -1.924 174.725 176.600 0.082 0.000 0.956 365 K CA -0.515 55.794 56.287 0.037 0.000 0.822 365 K CB 1.139 33.654 32.500 0.025 0.000 1.286 365 K HN 0.066 nan 8.250 nan 0.000 0.439 366 I N 5.468 126.117 120.570 0.132 0.000 2.468 366 I HA 0.314 4.482 4.170 -0.003 0.000 0.284 366 I C -2.390 173.890 176.117 0.271 0.000 1.038 366 I CA -2.401 59.045 61.300 0.243 0.000 1.083 366 I CB 2.067 40.251 38.000 0.307 0.000 1.223 366 I HN 0.380 nan 8.210 nan 0.000 0.443 367 P HA -0.023 nan 4.420 nan 0.000 0.268 367 P C 0.249 177.758 177.300 0.349 0.000 1.205 367 P CA -0.006 63.251 63.100 0.261 0.000 0.771 367 P CB 0.503 32.318 31.700 0.191 0.000 0.858 368 Y N 3.399 123.840 120.300 0.234 0.000 2.193 368 Y HA -0.300 4.248 4.550 -0.003 0.000 0.285 368 Y C 2.221 178.282 175.900 0.268 0.000 1.166 368 Y CA 2.475 60.733 58.100 0.263 0.000 1.181 368 Y CB -0.812 37.770 38.460 0.204 0.000 0.976 368 Y HN 0.384 nan 8.280 nan 0.000 0.520 369 S N -0.482 115.320 115.700 0.170 0.000 2.374 369 S HA -0.277 4.191 4.470 -0.003 0.000 0.227 369 S C 1.964 176.625 174.600 0.102 0.000 1.037 369 S CA 1.366 59.616 58.200 0.084 0.000 1.024 369 S CB -1.397 61.886 63.200 0.139 0.000 0.861 369 S HN 0.452 nan 8.310 nan 0.000 0.456 370 F N 1.713 121.687 119.950 0.039 0.000 2.186 370 F HA 0.128 4.653 4.527 -0.003 0.000 0.299 370 F C 1.916 177.689 175.800 -0.044 0.000 1.090 370 F CA 0.026 58.085 58.000 0.099 0.000 1.307 370 F CB -0.875 38.289 39.000 0.273 0.000 1.019 370 F HN 0.255 nan 8.300 nan 0.000 0.489 371 F N 1.306 121.134 119.950 -0.203 0.000 2.146 371 F HA -0.121 4.404 4.527 -0.004 0.000 0.298 371 F C 2.527 177.916 175.800 -0.686 0.000 1.096 371 F CA 2.022 59.675 58.000 -0.578 0.000 1.275 371 F CB -0.730 38.087 39.000 -0.305 0.000 1.008 371 F HN -0.047 nan 8.300 nan 0.000 0.480 372 K N -0.457 119.543 120.400 -0.667 0.000 2.063 372 K HA -0.189 4.129 4.320 -0.003 0.000 0.208 372 K C 1.889 178.206 176.600 -0.472 0.000 1.048 372 K CA 2.071 57.993 56.287 -0.608 0.000 0.928 372 K CB -0.456 31.787 32.500 -0.429 0.000 0.713 372 K HN 0.266 nan 8.250 nan 0.000 0.442 373 T N 0.741 115.061 114.554 -0.390 0.000 2.746 373 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 373 T C 1.865 176.275 174.700 -0.484 0.000 1.039 373 T CA 1.253 63.167 62.100 -0.311 0.000 1.142 373 T CB -0.298 68.483 68.868 -0.146 0.000 0.866 373 T HN 0.446 nan 8.240 nan 0.000 0.444 374 A N 1.341 123.650 122.820 -0.852 0.000 1.908 374 A HA -0.032 4.286 4.320 -0.003 0.000 0.218 374 A C 2.289 179.437 177.584 -0.725 0.000 1.181 374 A CA 1.289 52.676 52.037 -1.082 0.000 0.627 374 A CB -0.879 16.885 19.000 -2.060 0.000 0.818 374 A HN 0.487 nan 8.150 nan 0.000 0.445 375 L N -0.545 120.241 121.223 -0.729 0.000 2.093 375 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 375 L C 2.022 178.774 176.870 -0.197 0.000 1.085 375 L CA 1.338 55.947 54.840 -0.385 0.000 0.755 375 L CB -0.624 41.187 42.059 -0.413 0.000 0.904 375 L HN 0.355 nan 8.230 nan 0.000 0.435 376 D N -0.075 120.182 120.400 -0.239 0.000 2.103 376 D HA -0.156 4.482 4.640 -0.003 0.000 0.199 376 D C 1.737 177.962 176.300 -0.126 0.000 0.978 376 D CA 1.124 55.032 54.000 -0.154 0.000 0.829 376 D CB -0.272 40.446 40.800 -0.138 0.000 0.981 376 D HN 0.267 nan 8.370 nan 0.000 0.464 377 D N 1.049 121.358 120.400 -0.152 0.000 2.104 377 D HA -0.133 4.504 4.640 -0.003 0.000 0.194 377 D C 1.828 178.084 176.300 -0.074 0.000 0.994 377 D CA 0.825 54.760 54.000 -0.110 0.000 0.830 377 D CB -0.318 40.404 40.800 -0.130 0.000 0.959 377 D HN 0.203 nan 8.370 nan 0.000 0.452 378 R N 0.682 121.142 120.500 -0.068 0.000 2.346 378 R HA 0.053 4.391 4.340 -0.003 0.000 0.199 378 R C 0.014 176.351 176.300 0.062 0.000 1.015 378 R CA 0.062 56.190 56.100 0.046 0.000 1.058 378 R CB -0.168 30.191 30.300 0.098 0.000 0.921 378 R HN 0.172 nan 8.270 nan 0.000 0.475 379 K N 0.994 121.370 120.400 -0.040 0.000 3.689 379 K HA -0.214 4.104 4.320 -0.003 0.000 0.276 379 K C 0.441 176.896 176.600 -0.242 0.000 0.932 379 K CA 0.951 57.172 56.287 -0.110 0.000 0.758 379 K CB -0.802 31.645 32.500 -0.088 0.000 1.500 379 K HN 0.407 nan 8.250 nan 0.000 0.448 380 E N -0.269 119.745 120.200 -0.309 0.000 2.358 380 E HA -0.054 4.294 4.350 -0.003 0.000 0.195 380 E C 1.829 178.230 176.600 -0.332 0.000 1.010 380 E CA 1.162 57.206 56.400 -0.594 0.000 0.856 380 E CB 0.021 29.419 29.700 -0.504 0.000 0.795 380 E HN 0.439 nan 8.360 nan 0.000 0.504 381 G N 0.459 109.137 108.800 -0.203 0.000 2.422 381 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.218 381 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.218 381 G C 1.601 176.398 174.900 -0.173 0.000 1.140 381 G CA 0.647 45.654 45.100 -0.155 0.000 0.775 381 G HN 0.479 nan 8.290 nan 0.000 0.545 382 A N -0.291 122.423 122.820 -0.177 0.000 2.014 382 A HA 0.400 4.718 4.320 -0.003 0.000 0.210 382 A C 2.308 179.786 177.584 -0.176 0.000 1.188 382 A CA 0.800 52.747 52.037 -0.150 0.000 0.731 382 A CB 0.023 18.955 19.000 -0.114 0.000 0.858 382 A HN 0.148 nan 8.150 nan 0.000 0.464 383 V N 0.056 119.816 119.914 -0.256 0.000 2.759 383 V HA -0.086 4.032 4.120 -0.003 0.000 0.256 383 V C 1.789 177.721 176.094 -0.270 0.000 1.080 383 V CA 1.516 63.641 62.300 -0.291 0.000 1.101 383 V CB -0.589 30.929 31.823 -0.508 0.000 0.698 383 V HN 0.477 nan 8.190 nan 0.000 0.477 384 L N -1.686 119.373 121.223 -0.273 0.000 3.313 384 L HA 0.777 5.115 4.340 -0.003 0.000 0.206 384 L C 0.087 176.838 176.870 -0.198 0.000 1.353 384 L CA 0.342 55.061 54.840 -0.203 0.000 2.181 384 L CB 0.377 42.324 42.059 -0.187 0.000 2.168 384 L HN 0.099 nan 8.230 nan 0.000 0.906 385 A N -0.781 121.872 122.820 -0.278 0.000 2.565 385 A HA 0.339 4.657 4.320 -0.003 0.000 0.298 385 A C -0.239 177.035 177.584 -0.517 0.000 1.062 385 A CA -0.561 51.282 52.037 -0.325 0.000 0.723 385 A CB 1.279 20.105 19.000 -0.290 0.000 1.282 385 A HN 0.373 nan 8.150 nan 0.000 0.400 386 K N 0.581 120.778 120.400 -0.338 0.000 2.074 386 K HA -0.173 4.145 4.320 -0.003 0.000 0.209 386 K C 0.873 177.249 176.600 -0.373 0.000 1.048 386 K CA 2.159 58.278 56.287 -0.281 0.000 0.926 386 K CB -0.243 32.167 32.500 -0.150 0.000 0.713 386 K HN 0.758 nan 8.250 nan 0.000 0.444 387 K N -0.487 119.696 120.400 -0.362 0.000 2.349 387 K HA 0.450 4.768 4.320 -0.003 0.000 0.243 387 K C -0.551 175.851 176.600 -0.329 0.000 1.058 387 K CA -0.962 55.167 56.287 -0.264 0.000 0.871 387 K CB 1.499 33.918 32.500 -0.135 0.000 1.337 387 K HN -0.304 nan 8.250 nan 0.000 0.469 388 V N 1.107 120.882 119.914 -0.232 0.000 2.732 388 V HA 0.158 4.276 4.120 -0.003 0.000 0.297 388 V C -0.663 175.117 176.094 -0.525 0.000 1.060 388 V CA -0.364 61.674 62.300 -0.437 0.000 1.038 388 V CB 0.940 32.475 31.823 -0.480 0.000 1.003 388 V HN 0.885 nan 8.190 nan 0.000 0.481 389 N N 3.532 121.826 118.700 -0.676 0.000 2.640 389 N HA 0.284 5.021 4.740 -0.003 0.000 0.262 389 N C -1.342 173.973 175.510 -0.324 0.000 1.174 389 N CA -0.497 52.309 53.050 -0.407 0.000 0.791 389 N CB 0.668 39.028 38.487 -0.212 0.000 1.279 389 N HN 0.572 nan 8.380 nan 0.000 0.535 390 W N 4.041 125.357 121.300 0.026 0.000 2.316 390 W HA 0.495 5.153 4.660 -0.003 0.000 0.321 390 W C 0.989 177.480 176.519 -0.047 0.000 1.203 390 W CA -0.719 56.631 57.345 0.007 0.000 1.214 390 W CB 1.103 30.567 29.460 0.006 0.000 1.169 390 W HN 0.312 nan 8.180 nan 0.000 0.561 391 I N 1.379 122.062 120.570 0.189 0.000 4.061 391 I HA 0.142 4.310 4.170 -0.003 0.000 0.254 391 I C 2.216 178.248 176.117 -0.141 0.000 1.038 391 I CA 0.102 61.341 61.300 -0.102 0.000 1.945 391 I CB -0.721 37.047 38.000 -0.387 0.000 1.592 391 I HN 0.668 nan 8.210 nan 0.000 0.449 392 G N -0.001 108.720 108.800 -0.131 0.000 2.625 392 G HA2 -0.154 3.803 3.960 -0.003 0.000 0.214 392 G HA3 -0.154 3.803 3.960 -0.003 0.000 0.214 392 G C 0.998 175.889 174.900 -0.015 0.000 1.132 392 G CA 0.545 45.671 45.100 0.042 0.000 0.782 392 G HN 0.460 nan 8.290 nan 0.000 0.538 393 c N 0.143 118.724 118.600 -0.032 0.000 2.881 393 c HA 0.345 4.912 4.570 -0.003 0.000 0.290 393 c C 0.646 174.588 174.090 -0.247 0.000 1.362 393 c CA -1.038 55.171 56.329 -0.200 0.000 1.757 393 c CB -0.812 41.530 42.510 -0.280 0.000 2.265 393 c HN 0.438 nan 8.230 nan 0.000 0.600 394 Q N 1.460 121.194 119.800 -0.110 0.000 2.297 394 Q HA 0.460 4.798 4.340 -0.003 0.000 0.267 394 Q C 0.423 176.356 176.000 -0.112 0.000 1.006 394 Q CA 0.524 56.320 55.803 -0.012 0.000 0.896 394 Q CB 0.620 29.402 28.738 0.073 0.000 1.186 394 Q HN 0.549 nan 8.270 nan 0.000 0.392 395 G N 1.833 110.616 108.800 -0.028 0.000 2.507 395 G HA2 0.298 4.256 3.960 -0.003 0.000 0.271 395 G HA3 0.298 4.256 3.960 -0.003 0.000 0.271 395 G C 0.547 175.552 174.900 0.175 0.000 1.189 395 G CA -0.068 45.059 45.100 0.046 0.000 0.859 395 G HN 0.840 nan 8.290 nan 0.000 0.542 396 S N -0.608 115.268 115.700 0.293 0.000 2.522 396 S HA 0.118 4.586 4.470 -0.003 0.000 0.227 396 S C 0.558 175.281 174.600 0.205 0.000 0.986 396 S CA 0.500 58.862 58.200 0.270 0.000 0.929 396 S CB -0.015 63.350 63.200 0.276 0.000 0.769 396 S HN 0.638 nan 8.310 nan 0.000 0.529 397 E N 0.577 120.873 120.200 0.160 0.000 2.366 397 E HA 0.260 4.608 4.350 -0.003 0.000 0.278 397 E C -2.343 174.154 176.600 -0.172 0.000 0.923 397 E CA -2.358 54.000 56.400 -0.070 0.000 0.761 397 E CB 2.065 31.559 29.700 -0.344 0.000 1.231 397 E HN -0.090 nan 8.360 nan 0.000 0.443 398 P HA -0.267 nan 4.420 nan 0.000 0.217 398 P C 0.861 178.166 177.300 0.008 0.000 1.151 398 P CA 1.719 64.843 63.100 0.039 0.000 0.849 398 P CB -0.027 31.736 31.700 0.104 0.000 0.787 399 H N -2.456 116.517 119.070 -0.162 0.000 2.548 399 H HA 0.187 4.740 4.556 -0.004 0.000 0.268 399 H C 0.767 176.022 175.328 -0.122 0.000 0.975 399 H CA -0.306 55.631 56.048 -0.185 0.000 1.195 399 H CB -1.133 28.453 29.762 -0.294 0.000 1.397 399 H HN 0.162 nan 8.280 nan 0.000 0.572 400 F N 1.992 121.785 119.950 -0.261 0.000 2.377 400 F HA 0.293 4.818 4.527 -0.003 0.000 0.328 400 F C 1.233 176.943 175.800 -0.151 0.000 1.094 400 F CA -1.048 56.850 58.000 -0.171 0.000 1.093 400 F CB 1.083 39.969 39.000 -0.190 0.000 1.214 400 F HN -0.054 nan 8.300 nan 0.000 0.518 401 R N 1.139 121.682 120.500 0.072 0.000 3.772 401 R HA -0.269 4.069 4.340 -0.003 0.000 0.480 401 R C 0.965 177.096 176.300 -0.282 0.000 0.241 401 R CA 0.909 56.924 56.100 -0.142 0.000 1.508 401 R CB -1.926 28.215 30.300 -0.265 0.000 0.956 401 R HN 1.170 nan 8.270 nan 0.000 0.583 402 G N -0.415 108.039 108.800 -0.577 0.000 2.514 402 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.265 402 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.265 402 G C 0.349 174.431 174.900 -1.363 0.000 1.150 402 G CA 1.006 45.402 45.100 -1.173 0.000 0.959 402 G HN 0.656 nan 8.290 nan 0.000 0.556 403 F N 3.477 122.827 119.950 -1.000 0.000 2.065 403 F HA 0.009 4.534 4.527 -0.003 0.000 0.298 403 F C 0.560 176.099 175.800 -0.436 0.000 1.112 403 F CA 2.997 60.576 58.000 -0.701 0.000 1.212 403 F CB -1.315 37.278 39.000 -0.677 0.000 0.975 403 F HN 0.283 nan 8.300 nan 0.000 0.476 404 P HA -0.220 nan 4.420 nan 0.000 0.216 404 P C 2.209 179.285 177.300 -0.374 0.000 1.150 404 P CA 2.047 64.922 63.100 -0.374 0.000 0.843 404 P CB -0.431 31.257 31.700 -0.021 0.000 0.787 405 c N -0.377 118.035 118.600 -0.313 0.000 2.446 405 c HA -0.101 4.467 4.570 -0.003 0.000 0.277 405 c C 3.009 176.975 174.090 -0.207 0.000 1.275 405 c CA 1.682 57.905 56.329 -0.177 0.000 1.727 405 c CB -1.732 40.622 42.510 -0.260 0.000 2.010 405 c HN 0.315 nan 8.230 nan 0.000 0.486 406 S N 0.498 115.948 115.700 -0.417 0.000 2.402 406 S HA -0.134 4.334 4.470 -0.003 0.000 0.229 406 S C 1.798 176.218 174.600 -0.300 0.000 1.021 406 S CA 1.441 59.502 58.200 -0.231 0.000 0.974 406 S CB -0.751 62.383 63.200 -0.111 0.000 0.800 406 S HN 0.547 nan 8.310 nan 0.000 0.484 407 L N 0.540 121.337 121.223 -0.711 0.000 2.046 407 L HA 0.198 4.536 4.340 -0.003 0.000 0.208 407 L C 2.237 178.507 176.870 -0.999 0.000 1.077 407 L CA 1.523 55.724 54.840 -1.065 0.000 0.747 407 L CB -0.979 40.110 42.059 -1.617 0.000 0.896 407 L HN 0.427 nan 8.230 nan 0.000 0.432 408 W N -1.207 119.686 121.300 -0.678 0.000 2.335 408 W HA -0.229 4.429 4.660 -0.003 0.000 0.311 408 W C 2.471 178.931 176.519 -0.099 0.000 1.213 408 W CA 1.310 58.414 57.345 -0.402 0.000 1.274 408 W CB -0.350 28.962 29.460 -0.246 0.000 1.148 408 W HN -0.088 nan 8.180 nan 0.000 0.498 409 V N 0.372 120.455 119.914 0.281 0.000 2.332 409 V HA -0.328 3.790 4.120 -0.003 0.000 0.248 409 V C 2.005 178.298 176.094 0.332 0.000 1.055 409 V CA 1.736 64.280 62.300 0.407 0.000 1.038 409 V CB -1.237 30.807 31.823 0.368 0.000 0.651 409 V HN 0.174 nan 8.190 nan 0.000 0.450 410 L N -0.534 120.778 121.223 0.148 0.000 1.994 410 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 410 L C 2.271 179.302 176.870 0.269 0.000 1.071 410 L CA 2.073 57.022 54.840 0.183 0.000 0.745 410 L CB -0.842 41.270 42.059 0.089 0.000 0.892 410 L HN 0.201 nan 8.230 nan 0.000 0.431 411 F N 0.051 120.014 119.950 0.021 0.000 2.095 411 F HA -0.238 4.287 4.527 -0.003 0.000 0.298 411 F C 2.850 178.595 175.800 -0.091 0.000 1.104 411 F CA 1.581 59.550 58.000 -0.052 0.000 1.232 411 F CB -1.543 37.340 39.000 -0.196 0.000 0.987 411 F HN 0.298 nan 8.300 nan 0.000 0.475 412 H N -1.698 117.453 119.070 0.134 0.000 2.352 412 H HA -0.177 4.377 4.556 -0.003 0.000 0.299 412 H C 2.357 177.449 175.328 -0.394 0.000 1.097 412 H CA 1.629 57.482 56.048 -0.325 0.000 1.311 412 H CB -0.999 28.140 29.762 -1.039 0.000 1.377 412 H HN 0.161 nan 8.280 nan 0.000 0.504 413 F N 1.122 120.974 119.950 -0.164 0.000 2.171 413 F HA -0.142 4.383 4.527 -0.004 0.000 0.300 413 F C 2.490 178.293 175.800 0.005 0.000 1.090 413 F CA 0.729 58.724 58.000 -0.008 0.000 1.293 413 F CB -0.471 38.575 39.000 0.076 0.000 1.013 413 F HN -0.001 nan 8.300 nan 0.000 0.486 414 L N -0.739 120.641 121.223 0.262 0.000 2.056 414 L HA -0.218 4.120 4.340 -0.003 0.000 0.207 414 L C 2.566 179.429 176.870 -0.012 0.000 1.078 414 L CA 1.822 56.762 54.840 0.167 0.000 0.749 414 L CB -1.268 40.905 42.059 0.192 0.000 0.901 414 L HN 0.248 nan 8.230 nan 0.000 0.433 415 T N -3.281 111.273 114.554 -0.001 0.000 2.777 415 T HA -0.100 4.248 4.350 -0.003 0.000 0.266 415 T C 1.804 176.458 174.700 -0.077 0.000 1.040 415 T CA 1.114 63.184 62.100 -0.050 0.000 1.141 415 T CB -0.679 68.214 68.868 0.040 0.000 0.868 415 T HN 0.073 nan 8.240 nan 0.000 0.444 416 V N 1.744 121.624 119.914 -0.057 0.000 2.358 416 V HA -0.133 3.985 4.120 -0.003 0.000 0.246 416 V C 3.119 179.194 176.094 -0.032 0.000 1.047 416 V CA 1.540 63.809 62.300 -0.053 0.000 1.035 416 V CB -0.739 31.034 31.823 -0.085 0.000 0.658 416 V HN 0.451 nan 8.190 nan 0.000 0.452 417 Q N 0.015 119.828 119.800 0.021 0.000 2.096 417 Q HA -0.190 4.148 4.340 -0.003 0.000 0.204 417 Q C 2.475 178.447 176.000 -0.047 0.000 0.982 417 Q CA 2.008 57.866 55.803 0.093 0.000 0.850 417 Q CB -0.571 28.318 28.738 0.252 0.000 0.901 417 Q HN 0.655 nan 8.270 nan 0.000 0.422 418 A N 0.938 123.529 122.820 -0.383 0.000 1.902 418 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 418 A C 2.262 179.742 177.584 -0.174 0.000 1.181 418 A CA 1.781 53.468 52.037 -0.584 0.000 0.623 418 A CB -0.536 17.962 19.000 -0.836 0.000 0.818 418 A HN 0.368 nan 8.150 nan 0.000 0.443 419 A N -0.637 122.117 122.820 -0.111 0.000 2.066 419 A HA 0.010 4.328 4.320 -0.003 0.000 0.218 419 A C 1.788 179.367 177.584 -0.009 0.000 1.157 419 A CA 0.600 52.612 52.037 -0.042 0.000 0.670 419 A CB -0.231 18.752 19.000 -0.028 0.000 0.804 419 A HN 0.466 nan 8.150 nan 0.000 0.453 420 R N -0.294 120.208 120.500 0.003 0.000 3.541 420 R HA 0.251 4.588 4.340 -0.003 0.000 0.277 420 R C -0.322 176.008 176.300 0.050 0.000 1.539 420 R CA -0.086 56.029 56.100 0.025 0.000 1.338 420 R CB -0.012 30.305 30.300 0.028 0.000 1.343 420 R HN 0.430 nan 8.270 nan 0.000 0.623 428 E N 1.272 121.499 120.200 0.044 0.000 2.204 428 E HA 0.185 4.533 4.350 -0.003 0.000 0.194 428 E C 1.951 178.600 176.600 0.082 0.000 0.989 428 E CA 2.003 58.441 56.400 0.064 0.000 0.824 428 E CB -0.145 29.593 29.700 0.064 0.000 0.756 428 E HN 0.811 nan 8.360 nan 0.000 0.477 429 A N 0.362 123.218 122.820 0.061 0.000 2.015 429 A HA 0.037 4.355 4.320 -0.003 0.000 0.219 429 A C 2.330 179.948 177.584 0.056 0.000 1.163 429 A CA 1.503 53.574 52.037 0.056 0.000 0.646 429 A CB -0.645 18.378 19.000 0.039 0.000 0.806 429 A HN 0.350 nan 8.150 nan 0.000 0.448 430 A N 0.183 123.035 122.820 0.053 0.000 1.898 430 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 430 A C 2.085 179.711 177.584 0.069 0.000 1.181 430 A CA 1.631 53.697 52.037 0.048 0.000 0.620 430 A CB -0.370 18.653 19.000 0.038 0.000 0.819 430 A HN 0.523 nan 8.150 nan 0.000 0.442 431 K N -0.132 120.323 120.400 0.093 0.000 2.097 431 K HA -0.055 4.263 4.320 -0.003 0.000 0.206 431 K C 2.303 179.036 176.600 0.221 0.000 1.049 431 K CA 1.079 57.450 56.287 0.140 0.000 0.933 431 K CB -0.331 32.247 32.500 0.130 0.000 0.717 431 K HN 0.433 nan 8.250 nan 0.000 0.442 432 A N 2.750 125.685 122.820 0.191 0.000 1.877 432 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 432 A C 1.827 179.430 177.584 0.032 0.000 1.186 432 A CA 1.747 53.843 52.037 0.097 0.000 0.620 432 A CB -0.473 18.556 19.000 0.049 0.000 0.822 432 A HN 0.412 nan 8.150 nan 0.000 0.443 433 K N -0.153 120.269 120.400 0.037 0.000 2.632 433 K HA 0.020 4.338 4.320 -0.003 0.000 0.196 433 K C 0.998 177.610 176.600 0.021 0.000 1.023 433 K CA 1.237 57.531 56.287 0.012 0.000 1.098 433 K CB 0.098 32.603 32.500 0.009 0.000 0.862 433 K HN 0.413 nan 8.250 nan 0.000 0.504 434 E N 0.751 120.983 120.200 0.054 0.000 2.431 434 E HA -0.001 4.347 4.350 -0.003 0.000 0.200 434 E C 1.367 178.012 176.600 0.075 0.000 0.995 434 E CA 0.102 56.543 56.400 0.068 0.000 0.915 434 E CB 0.174 29.932 29.700 0.096 0.000 0.930 434 E HN 0.122 nan 8.360 nan 0.000 0.496 435 V N 0.889 120.839 119.914 0.059 0.000 2.223 435 V HA -0.229 3.889 4.120 -0.003 0.000 0.244 435 V C 2.209 178.318 176.094 0.025 0.000 1.045 435 V CA 1.581 63.909 62.300 0.046 0.000 1.000 435 V CB -0.666 31.134 31.823 -0.037 0.000 0.635 435 V HN 0.292 nan 8.190 nan 0.000 0.445 436 L N 0.337 121.553 121.223 -0.013 0.000 2.013 436 L HA -0.107 4.231 4.340 -0.003 0.000 0.212 436 L C 0.075 176.928 176.870 -0.028 0.000 1.073 436 L CA 2.530 57.348 54.840 -0.037 0.000 0.753 436 L CB -2.126 39.860 42.059 -0.123 0.000 0.890 436 L HN 0.278 nan 8.230 nan 0.000 0.432 437 P HA -0.135 nan 4.420 nan 0.000 0.215 437 P C 1.578 178.918 177.300 0.067 0.000 1.153 437 P CA 1.887 64.993 63.100 0.010 0.000 0.853 437 P CB -0.088 31.619 31.700 0.011 0.000 0.788 438 A N -0.764 122.115 122.820 0.098 0.000 1.902 438 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 438 A C 2.202 179.900 177.584 0.190 0.000 1.181 438 A CA 1.513 53.664 52.037 0.191 0.000 0.623 438 A CB -1.651 17.489 19.000 0.233 0.000 0.818 438 A HN 0.112 nan 8.150 nan 0.000 0.443 439 I N -1.141 119.455 120.570 0.043 0.000 2.179 439 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 439 I C 2.707 178.655 176.117 -0.282 0.000 1.088 439 I CA 1.613 62.734 61.300 -0.298 0.000 1.357 439 I CB -0.313 37.324 38.000 -0.606 0.000 1.051 439 I HN 0.380 nan 8.210 nan 0.000 0.409 440 R N 1.094 121.580 120.500 -0.023 0.000 2.083 440 R HA -0.181 4.157 4.340 -0.003 0.000 0.237 440 R C 2.320 178.679 176.300 0.098 0.000 1.137 440 R CA 1.935 58.129 56.100 0.156 0.000 0.951 440 R CB -0.669 29.744 30.300 0.188 0.000 0.851 440 R HN 0.427 nan 8.270 nan 0.000 0.434 441 G N -0.364 108.515 108.800 0.131 0.000 2.440 441 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.218 441 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.218 441 G C 1.283 176.346 174.900 0.271 0.000 1.154 441 G CA 0.918 46.164 45.100 0.243 0.000 0.767 441 G HN 0.501 nan 8.290 nan 0.000 0.552 442 Y N 1.172 121.483 120.300 0.019 0.000 2.145 442 Y HA -0.131 4.417 4.550 -0.004 0.000 0.286 442 Y C 2.876 178.795 175.900 0.030 0.000 1.145 442 Y CA 1.705 59.772 58.100 -0.055 0.000 1.148 442 Y CB -0.408 37.623 38.460 -0.713 0.000 0.981 442 Y HN 0.033 nan 8.280 nan 0.000 0.507 443 V N 0.552 120.420 119.914 -0.077 0.000 2.282 443 V HA -0.379 3.739 4.120 -0.003 0.000 0.249 443 V C 2.524 178.602 176.094 -0.027 0.000 1.057 443 V CA 2.487 64.731 62.300 -0.093 0.000 1.032 443 V CB -0.985 30.647 31.823 -0.318 0.000 0.645 443 V HN 0.610 nan 8.190 nan 0.000 0.447 444 H N -1.376 117.616 119.070 -0.131 0.000 2.357 444 H HA -0.156 4.398 4.556 -0.004 0.000 0.301 444 H C 1.971 177.045 175.328 -0.422 0.000 1.082 444 H CA 2.105 57.989 56.048 -0.275 0.000 1.342 444 H CB 0.128 29.641 29.762 -0.414 0.000 1.389 444 H HN 0.518 nan 8.280 nan 0.000 0.511 445 Y N -1.678 118.495 120.300 -0.212 0.000 2.462 445 Y HA 0.100 4.648 4.550 -0.003 0.000 0.261 445 Y C 0.919 176.349 175.900 -0.783 0.000 1.146 445 Y CA 0.085 57.882 58.100 -0.505 0.000 1.283 445 Y CB 0.399 38.584 38.460 -0.458 0.000 1.090 445 Y HN 0.114 nan 8.280 nan 0.000 0.526 446 F N -3.520 116.264 119.950 -0.277 0.000 2.835 446 F HA 0.197 4.722 4.527 -0.004 0.000 0.341 446 F C 0.321 176.044 175.800 -0.129 0.000 0.940 446 F CA -0.700 57.142 58.000 -0.263 0.000 1.125 446 F CB 0.120 38.688 39.000 -0.719 0.000 0.974 446 F HN -0.298 nan 8.300 nan 0.000 0.601 447 F N 2.284 122.113 119.950 -0.202 0.000 2.608 447 F HA 0.300 4.824 4.527 -0.004 0.000 0.380 447 F C 1.452 177.280 175.800 0.045 0.000 1.083 447 F CA -0.341 57.661 58.000 0.002 0.000 1.266 447 F CB 0.592 39.571 39.000 -0.036 0.000 1.076 447 F HN 0.119 nan 8.300 nan 0.000 0.574 448 G N 4.952 113.775 108.800 0.038 0.000 2.545 448 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 448 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 448 G C 0.324 175.004 174.900 -0.367 0.000 1.218 448 G CA 0.868 45.875 45.100 -0.156 0.000 0.787 448 G HN 0.904 nan 8.290 nan 0.000 0.571 449 C N 1.196 120.072 119.300 -0.708 0.000 2.540 449 C HA 0.622 5.080 4.460 -0.003 0.000 0.377 449 C C 1.802 176.546 174.990 -0.409 0.000 1.274 449 C CA -1.384 57.339 59.018 -0.491 0.000 1.718 449 C CB 0.379 27.853 27.740 -0.442 0.000 2.391 449 C HN 0.319 nan 8.230 nan 0.000 0.565 450 R N 1.740 122.096 120.500 -0.241 0.000 2.152 450 R HA -0.104 4.234 4.340 -0.003 0.000 0.232 450 R C 1.422 177.628 176.300 -0.157 0.000 1.117 450 R CA 1.422 57.424 56.100 -0.163 0.000 0.981 450 R CB -0.340 29.888 30.300 -0.120 0.000 0.870 450 R HN 0.838 nan 8.270 nan 0.000 0.451 451 D N -0.189 120.091 120.400 -0.200 0.000 2.084 451 D HA -0.116 4.522 4.640 -0.003 0.000 0.194 451 D C 1.769 177.833 176.300 -0.394 0.000 0.990 451 D CA 1.269 55.101 54.000 -0.280 0.000 0.826 451 D CB -0.001 40.667 40.800 -0.221 0.000 0.971 451 D HN 0.134 nan 8.370 nan 0.000 0.453 452 C N 0.502 119.657 119.300 -0.242 0.000 2.429 452 C HA 0.004 4.462 4.460 -0.003 0.000 0.277 452 C C 2.848 177.900 174.990 0.102 0.000 1.262 452 C CA 0.769 59.754 59.018 -0.056 0.000 1.733 452 C CB -1.269 26.477 27.740 0.010 0.000 2.010 452 C HN 0.395 nan 8.230 nan 0.000 0.483 453 A N -0.003 122.862 122.820 0.076 0.000 1.902 453 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 453 A C 2.343 180.044 177.584 0.195 0.000 1.181 453 A CA 2.174 54.319 52.037 0.181 0.000 0.623 453 A CB -1.000 18.052 19.000 0.086 0.000 0.818 453 A HN 0.498 nan 8.150 nan 0.000 0.443 454 S N -1.151 114.602 115.700 0.088 0.000 2.368 454 S HA -0.202 4.265 4.470 -0.003 0.000 0.225 454 S C 1.817 176.579 174.600 0.270 0.000 1.030 454 S CA 1.595 59.879 58.200 0.141 0.000 0.999 454 S CB -0.564 62.682 63.200 0.076 0.000 0.844 454 S HN 0.795 nan 8.310 nan 0.000 0.459 455 H N -1.640 117.526 119.070 0.160 0.000 2.389 455 H HA -0.040 4.514 4.556 -0.004 0.000 0.299 455 H C 1.945 177.386 175.328 0.188 0.000 1.081 455 H CA 1.353 57.494 56.048 0.154 0.000 1.345 455 H CB -0.169 29.687 29.762 0.157 0.000 1.393 455 H HN 0.488 nan 8.280 nan 0.000 0.520 456 F N 2.117 122.212 119.950 0.242 0.000 2.134 456 F HA -0.182 4.343 4.527 -0.004 0.000 0.299 456 F C 2.461 178.379 175.800 0.197 0.000 1.097 456 F CA 1.455 59.576 58.000 0.202 0.000 1.264 456 F CB 0.116 39.197 39.000 0.135 0.000 1.001 456 F HN -0.007 nan 8.300 nan 0.000 0.479 457 E N 0.436 120.833 120.200 0.328 0.000 2.150 457 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 457 E C 2.070 178.726 176.600 0.092 0.000 0.985 457 E CA 1.478 57.994 56.400 0.193 0.000 0.814 457 E CB -0.341 29.475 29.700 0.193 0.000 0.752 457 E HN 0.584 nan 8.360 nan 0.000 0.466 458 Q N -0.732 119.135 119.800 0.112 0.000 2.124 458 Q HA -0.108 4.230 4.340 -0.003 0.000 0.202 458 Q C 2.226 178.253 176.000 0.046 0.000 0.977 458 Q CA 1.843 57.692 55.803 0.077 0.000 0.850 458 Q CB -0.116 28.674 28.738 0.086 0.000 0.901 458 Q HN 0.390 nan 8.270 nan 0.000 0.429 459 M N -0.484 119.127 119.600 0.017 0.000 2.156 459 M HA -0.075 4.403 4.480 -0.003 0.000 0.264 459 M C 2.385 178.783 176.300 0.164 0.000 1.067 459 M CA 1.203 56.512 55.300 0.015 0.000 1.131 459 M CB -0.293 32.226 32.600 -0.135 0.000 1.368 459 M HN 0.237 nan 8.290 nan 0.000 0.416 460 A N 0.813 123.670 122.820 0.062 0.000 1.883 460 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 460 A C 2.393 179.977 177.584 0.001 0.000 1.186 460 A CA 2.177 54.216 52.037 0.003 0.000 0.624 460 A CB -1.048 17.885 19.000 -0.112 0.000 0.822 460 A HN 0.492 nan 8.150 nan 0.000 0.444 461 A N -0.262 122.576 122.820 0.031 0.000 1.902 461 A HA 0.136 4.454 4.320 -0.003 0.000 0.217 461 A C 2.513 180.158 177.584 0.102 0.000 1.181 461 A CA 2.244 54.313 52.037 0.054 0.000 0.623 461 A CB -1.059 17.967 19.000 0.042 0.000 0.818 461 A HN 1.146 nan 8.150 nan 0.000 0.443 462 A N -0.680 122.193 122.820 0.089 0.000 1.972 462 A HA 0.022 4.340 4.320 -0.003 0.000 0.219 462 A C 2.073 179.704 177.584 0.077 0.000 1.169 462 A CA 2.473 54.569 52.037 0.099 0.000 0.635 462 A CB -0.383 18.659 19.000 0.071 0.000 0.810 462 A HN 1.323 nan 8.150 nan 0.000 0.446 463 S N -3.707 111.996 115.700 0.006 0.000 2.760 463 S HA 0.157 4.625 4.470 -0.003 0.000 0.263 463 S C 1.277 175.637 174.600 -0.400 0.000 1.007 463 S CA 0.527 58.602 58.200 -0.209 0.000 1.358 463 S CB -0.831 62.423 63.200 0.089 0.000 1.228 463 S HN 0.322 nan 8.310 nan 0.000 0.684 464 M N 2.468 121.819 119.600 -0.414 0.000 2.267 464 M HA -0.165 4.313 4.480 -0.003 0.000 0.263 464 M C 1.898 177.859 176.300 -0.564 0.000 1.063 464 M CA 2.385 57.172 55.300 -0.856 0.000 1.090 464 M CB -0.335 31.740 32.600 -0.874 0.000 1.392 464 M HN 0.763 nan 8.290 nan 0.000 0.422 465 H N -1.479 117.465 119.070 -0.210 0.000 2.521 465 H HA -0.032 4.522 4.556 -0.003 0.000 0.286 465 H C 1.500 176.770 175.328 -0.095 0.000 1.034 465 H CA 1.152 57.119 56.048 -0.134 0.000 1.278 465 H CB -0.608 29.107 29.762 -0.079 0.000 1.386 465 H HN 0.404 nan 8.280 nan 0.000 0.567 466 R N 0.725 121.035 120.500 -0.318 0.000 2.299 466 R HA 0.152 4.490 4.340 -0.003 0.000 0.197 466 R C -0.160 176.103 176.300 -0.061 0.000 0.971 466 R CA 0.187 56.236 56.100 -0.084 0.000 1.030 466 R CB 0.468 30.708 30.300 -0.100 0.000 0.932 466 R HN 0.137 nan 8.270 nan 0.000 0.477 467 V N 0.960 120.789 119.914 -0.141 0.000 2.479 467 V HA 0.117 4.235 4.120 -0.003 0.000 0.281 467 V C 1.160 177.226 176.094 -0.047 0.000 1.031 467 V CA 0.549 62.792 62.300 -0.095 0.000 1.038 467 V CB 1.211 32.909 31.823 -0.208 0.000 0.981 467 V HN 0.405 nan 8.190 nan 0.000 0.478 468 G N 3.193 111.989 108.800 -0.007 0.000 3.969 468 G HA2 0.495 4.453 3.960 -0.003 0.000 0.291 468 G HA3 0.495 4.453 3.960 -0.003 0.000 0.291 468 G C 0.059 174.965 174.900 0.008 0.000 1.016 468 G CA 0.597 45.699 45.100 0.002 0.000 0.819 468 G HN 0.915 nan 8.290 nan 0.000 0.493 469 S N -1.764 113.941 115.700 0.009 0.000 2.578 469 S HA 0.498 4.966 4.470 -0.003 0.000 0.272 469 S C -2.808 171.799 174.600 0.011 0.000 1.145 469 S CA -0.746 57.462 58.200 0.013 0.000 0.835 469 S CB 1.800 65.012 63.200 0.019 0.000 1.104 469 S HN -0.160 nan 8.310 nan 0.000 0.458 470 P HA -0.055 nan 4.420 nan 0.000 0.216 470 P C 1.084 178.390 177.300 0.010 0.000 1.150 470 P CA 1.273 64.368 63.100 -0.009 0.000 0.837 470 P CB -0.042 31.645 31.700 -0.021 0.000 0.786 471 N N -0.544 118.166 118.700 0.017 0.000 2.142 471 N HA -0.095 4.643 4.740 -0.003 0.000 0.186 471 N C 1.724 177.268 175.510 0.057 0.000 1.023 471 N CA 1.535 54.600 53.050 0.026 0.000 0.852 471 N CB -1.013 37.485 38.487 0.018 0.000 0.998 471 N HN 0.047 nan 8.380 nan 0.000 0.424 472 A N 0.962 123.820 122.820 0.064 0.000 1.972 472 A HA 0.045 4.362 4.320 -0.003 0.000 0.219 472 A C 2.339 180.019 177.584 0.160 0.000 1.169 472 A CA 1.767 53.867 52.037 0.104 0.000 0.635 472 A CB -0.670 18.377 19.000 0.078 0.000 0.810 472 A HN 0.314 nan 8.150 nan 0.000 0.446 473 A N -0.569 122.319 122.820 0.113 0.000 1.902 473 A HA 0.017 4.335 4.320 -0.003 0.000 0.217 473 A C 2.220 179.938 177.584 0.223 0.000 1.181 473 A CA 1.723 53.844 52.037 0.141 0.000 0.623 473 A CB -0.833 18.194 19.000 0.046 0.000 0.818 473 A HN 0.356 nan 8.150 nan 0.000 0.443 474 V N 0.095 120.102 119.914 0.155 0.000 2.295 474 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 474 V C 2.554 178.799 176.094 0.251 0.000 1.049 474 V CA 1.972 64.372 62.300 0.167 0.000 1.024 474 V CB -0.720 31.148 31.823 0.075 0.000 0.648 474 V HN 0.573 nan 8.190 nan 0.000 0.447 475 L N -1.713 119.644 121.223 0.223 0.000 2.141 475 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 475 L C 2.279 179.384 176.870 0.392 0.000 1.094 475 L CA 1.842 56.866 54.840 0.307 0.000 0.763 475 L CB -0.517 41.667 42.059 0.208 0.000 0.908 475 L HN 0.514 nan 8.230 nan 0.000 0.437 476 W N 0.501 121.906 121.300 0.176 0.000 2.358 476 W HA -0.215 4.444 4.660 -0.003 0.000 0.303 476 W C 2.321 178.928 176.519 0.147 0.000 1.208 476 W CA 1.345 58.759 57.345 0.115 0.000 1.274 476 W CB -0.033 29.455 29.460 0.047 0.000 1.138 476 W HN -0.029 nan 8.180 nan 0.000 0.515 477 L N -0.260 121.213 121.223 0.417 0.000 2.093 477 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 477 L C 2.234 179.309 176.870 0.341 0.000 1.085 477 L CA 1.904 56.967 54.840 0.372 0.000 0.755 477 L CB -0.922 41.419 42.059 0.470 0.000 0.904 477 L HN 0.293 nan 8.230 nan 0.000 0.435 478 W N 0.945 122.343 121.300 0.163 0.000 2.354 478 W HA -0.267 4.391 4.660 -0.004 0.000 0.315 478 W C 2.785 179.217 176.519 -0.145 0.000 1.206 478 W CA 2.159 59.520 57.345 0.026 0.000 1.290 478 W CB -0.589 28.845 29.460 -0.042 0.000 1.152 478 W HN 0.238 nan 8.180 nan 0.000 0.489 479 S N -0.314 115.081 115.700 -0.508 0.000 2.402 479 S HA -0.176 4.292 4.470 -0.003 0.000 0.229 479 S C 1.848 176.079 174.600 -0.615 0.000 1.021 479 S CA 1.486 59.155 58.200 -0.885 0.000 0.974 479 S CB -0.946 61.904 63.200 -0.583 0.000 0.800 479 S HN 0.253 nan 8.310 nan 0.000 0.484 480 S N 0.966 116.325 115.700 -0.569 0.000 2.368 480 S HA -0.109 4.359 4.470 -0.003 0.000 0.224 480 S C 1.710 176.183 174.600 -0.212 0.000 1.029 480 S CA 1.248 59.140 58.200 -0.514 0.000 0.988 480 S CB -0.626 62.059 63.200 -0.859 0.000 0.838 480 S HN 0.820 nan 8.310 nan 0.000 0.462 481 H N 1.189 120.049 119.070 -0.350 0.000 2.389 481 H HA 0.002 4.556 4.556 -0.003 0.000 0.299 481 H C 1.901 176.946 175.328 -0.472 0.000 1.081 481 H CA 0.990 56.676 56.048 -0.603 0.000 1.345 481 H CB 0.096 29.332 29.762 -0.877 0.000 1.393 481 H HN 0.214 nan 8.280 nan 0.000 0.520 482 N N 0.589 119.048 118.700 -0.402 0.000 2.244 482 N HA -0.099 4.639 4.740 -0.003 0.000 0.183 482 N C 1.876 177.260 175.510 -0.210 0.000 1.016 482 N CA 0.764 53.592 53.050 -0.370 0.000 0.866 482 N CB -0.156 38.000 38.487 -0.551 0.000 0.980 482 N HN 0.442 nan 8.380 nan 0.000 0.430 483 R N 0.179 120.551 120.500 -0.213 0.000 2.096 483 R HA -0.006 4.332 4.340 -0.003 0.000 0.235 483 R C 2.044 178.318 176.300 -0.044 0.000 1.127 483 R CA 0.740 56.761 56.100 -0.131 0.000 0.968 483 R CB -0.259 29.947 30.300 -0.156 0.000 0.861 483 R HN 0.037 nan 8.270 nan 0.000 0.440 484 V N 1.720 121.642 119.914 0.013 0.000 2.358 484 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 484 V C 1.700 177.850 176.094 0.094 0.000 1.047 484 V CA 1.622 63.996 62.300 0.123 0.000 1.035 484 V CB -0.491 31.504 31.823 0.286 0.000 0.658 484 V HN 0.322 nan 8.190 nan 0.000 0.452 485 N N 0.843 119.568 118.700 0.041 0.000 2.104 485 N HA -0.159 4.578 4.740 -0.003 0.000 0.190 485 N C 1.871 177.392 175.510 0.018 0.000 1.024 485 N CA 1.756 54.816 53.050 0.017 0.000 0.853 485 N CB -0.550 37.901 38.487 -0.061 0.000 1.008 485 N HN 0.499 nan 8.380 nan 0.000 0.424 486 A N 0.889 123.707 122.820 -0.002 0.000 1.902 486 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 486 A C 2.292 179.883 177.584 0.012 0.000 1.181 486 A CA 1.304 53.341 52.037 0.000 0.000 0.623 486 A CB -0.325 18.664 19.000 -0.018 0.000 0.818 486 A HN 0.116 nan 8.150 nan 0.000 0.443 487 R N -0.581 119.930 120.500 0.018 0.000 2.148 487 R HA 0.138 4.476 4.340 -0.003 0.000 0.223 487 R C 1.665 177.998 176.300 0.055 0.000 1.088 487 R CA 0.908 57.023 56.100 0.025 0.000 0.985 487 R CB -0.366 29.942 30.300 0.013 0.000 0.880 487 R HN 0.553 nan 8.270 nan 0.000 0.451 488 L N -0.282 120.985 121.223 0.073 0.000 2.529 488 L HA 0.318 4.656 4.340 -0.003 0.000 0.223 488 L C 0.556 177.460 176.870 0.057 0.000 1.113 488 L CA -0.363 54.527 54.840 0.083 0.000 0.861 488 L CB -0.150 41.975 42.059 0.112 0.000 1.012 488 L HN 0.030 nan 8.230 nan 0.000 0.461 489 A N 0.590 123.434 122.820 0.041 0.000 2.548 489 A HA 0.352 4.670 4.320 -0.003 0.000 0.247 489 A C 1.495 179.094 177.584 0.025 0.000 1.067 489 A CA 0.738 52.792 52.037 0.029 0.000 0.757 489 A CB -0.406 18.608 19.000 0.023 0.000 0.996 489 A HN 0.587 nan 8.150 nan 0.000 0.504 490 G N 1.069 109.880 108.800 0.018 0.000 2.168 490 G HA2 0.088 4.046 3.960 -0.003 0.000 0.263 490 G HA3 0.088 4.046 3.960 -0.003 0.000 0.263 490 G C 0.650 175.567 174.900 0.028 0.000 0.977 490 G CA 0.674 45.785 45.100 0.017 0.000 0.659 490 G HN 2.205 nan 8.290 nan 0.000 0.533 491 A N 0.272 123.115 122.820 0.039 0.000 2.386 491 A HA 0.662 4.980 4.320 -0.003 0.000 0.248 491 A C -0.155 177.468 177.584 0.066 0.000 1.082 491 A CA -0.183 51.887 52.037 0.056 0.000 0.789 491 A CB 0.485 19.529 19.000 0.073 0.000 1.025 491 A HN 0.088 nan 8.150 nan 0.000 0.490 492 P HA -0.123 nan 4.420 nan 0.000 0.221 492 P C 1.176 178.578 177.300 0.169 0.000 1.145 492 P CA 1.827 64.991 63.100 0.106 0.000 0.795 492 P CB 0.158 31.915 31.700 0.094 0.000 0.775 493 S N -2.165 113.639 115.700 0.175 0.000 2.575 493 S HA 0.040 4.508 4.470 -0.003 0.000 0.215 493 S C 0.684 175.404 174.600 0.199 0.000 0.966 493 S CA -0.397 57.975 58.200 0.287 0.000 0.911 493 S CB -0.678 62.661 63.200 0.233 0.000 0.780 493 S HN 0.156 nan 8.310 nan 0.000 0.514 494 E N 2.435 122.651 120.200 0.026 0.000 2.324 494 E HA 0.013 4.361 4.350 -0.003 0.000 0.271 494 E C -0.793 175.499 176.600 -0.513 0.000 1.028 494 E CA -0.456 55.860 56.400 -0.139 0.000 0.890 494 E CB 0.410 30.075 29.700 -0.059 0.000 1.004 494 E HN 0.175 nan 8.360 nan 0.000 0.431 495 D N 6.003 125.923 120.400 -0.799 0.000 2.363 495 D HA 0.010 4.648 4.640 -0.003 0.000 0.263 495 D C -1.752 174.294 176.300 -0.423 0.000 1.258 495 D CA -1.956 51.324 54.000 -1.200 0.000 0.907 495 D CB 1.277 41.692 40.800 -0.641 0.000 1.107 495 D HN 0.313 nan 8.370 nan 0.000 0.495 496 P HA -0.188 nan 4.420 nan 0.000 0.216 496 P C 1.031 178.255 177.300 -0.126 0.000 1.154 496 P CA 1.222 64.244 63.100 -0.129 0.000 0.865 496 P CB 0.260 31.934 31.700 -0.042 0.000 0.789 497 Q N -2.223 117.496 119.800 -0.136 0.000 2.472 497 Q HA 0.050 4.388 4.340 -0.003 0.000 0.208 497 Q C 0.085 175.645 176.000 -0.732 0.000 0.958 497 Q CA 0.788 56.377 55.803 -0.358 0.000 0.932 497 Q CB -0.156 28.378 28.738 -0.341 0.000 1.007 497 Q HN 0.393 nan 8.270 nan 0.000 0.508 498 F N 0.665 120.560 119.950 -0.091 0.000 2.710 498 F HA 0.334 4.860 4.527 -0.002 0.000 0.345 498 F C -2.189 173.570 175.800 -0.067 0.000 1.362 498 F CA -2.470 55.493 58.000 -0.061 0.000 1.175 498 F CB 1.212 40.175 39.000 -0.061 0.000 1.561 498 F HN -0.199 nan 8.300 nan 0.000 0.593 499 P HA -0.001 nan 4.420 nan 0.000 0.264 499 P C -0.228 177.104 177.300 0.053 0.000 1.193 499 P CA -0.139 62.971 63.100 0.017 0.000 0.763 499 P CB 0.606 32.300 31.700 -0.010 0.000 0.810 500 K N 2.536 122.961 120.400 0.041 0.000 2.412 500 K HA 0.259 4.577 4.320 -0.003 0.000 0.281 500 K C 0.274 176.906 176.600 0.053 0.000 1.027 500 K CA -0.037 56.278 56.287 0.047 0.000 0.989 500 K CB 0.264 32.785 32.500 0.035 0.000 0.935 500 K HN 0.351 nan 8.250 nan 0.000 0.475 501 V N -0.570 119.391 119.914 0.078 0.000 3.141 501 V HA 0.363 4.481 4.120 -0.003 0.000 0.312 501 V C -0.509 175.666 176.094 0.134 0.000 1.157 501 V CA -1.213 61.147 62.300 0.100 0.000 1.041 501 V CB 2.161 34.055 31.823 0.119 0.000 1.071 501 V HN 0.432 nan 8.190 nan 0.000 0.441 502 Q N 1.650 121.556 119.800 0.177 0.000 2.369 502 Q HA 0.246 4.583 4.340 -0.003 0.000 0.247 502 Q C -0.984 175.286 176.000 0.449 0.000 1.083 502 Q CA 0.338 56.308 55.803 0.279 0.000 0.905 502 Q CB 0.743 29.692 28.738 0.352 0.000 1.305 502 Q HN 0.857 nan 8.270 nan 0.000 0.465 503 W N 6.679 128.019 121.300 0.066 0.000 2.316 503 W HA 0.294 4.952 4.660 -0.004 0.000 0.321 503 W C -2.022 174.537 176.519 0.066 0.000 1.203 503 W CA -1.734 55.642 57.345 0.052 0.000 1.214 503 W CB 0.964 30.342 29.460 -0.136 0.000 1.169 503 W HN 0.387 nan 8.180 nan 0.000 0.561 504 P HA 0.161 nan 4.420 nan 0.000 0.279 504 P C -2.522 174.639 177.300 -0.233 0.000 1.239 504 P CA -1.328 61.071 63.100 -1.168 0.000 0.789 504 P CB 1.038 31.650 31.700 -1.813 0.000 0.933 505 P HA 0.175 nan 4.420 nan 0.000 0.272 505 P C 0.941 178.122 177.300 -0.198 0.000 1.240 505 P CA -0.150 62.896 63.100 -0.090 0.000 0.791 505 P CB 1.066 32.717 31.700 -0.082 0.000 0.978 506 R N 0.512 120.784 120.500 -0.379 0.000 2.127 506 R HA -0.157 4.181 4.340 -0.003 0.000 0.238 506 R C 2.129 178.278 176.300 -0.252 0.000 1.134 506 R CA 1.666 57.491 56.100 -0.458 0.000 0.975 506 R CB -0.235 29.741 30.300 -0.539 0.000 0.865 506 R HN 0.602 nan 8.270 nan 0.000 0.447 507 E N 0.285 120.370 120.200 -0.193 0.000 2.204 507 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 507 E C 1.919 178.443 176.600 -0.127 0.000 0.989 507 E CA 0.656 56.977 56.400 -0.131 0.000 0.824 507 E CB 0.066 29.713 29.700 -0.089 0.000 0.756 507 E HN 0.343 nan 8.360 nan 0.000 0.477 508 L N -0.507 120.603 121.223 -0.188 0.000 2.168 508 L HA 0.075 4.413 4.340 -0.003 0.000 0.203 508 L C 0.678 177.363 176.870 -0.309 0.000 1.078 508 L CA 0.514 55.223 54.840 -0.219 0.000 0.780 508 L CB 0.770 42.622 42.059 -0.346 0.000 0.939 508 L HN 0.123 nan 8.230 nan 0.000 0.451 509 C N -0.567 118.485 119.300 -0.413 0.000 2.919 509 C HA 0.270 4.728 4.460 -0.003 0.000 0.337 509 C C 1.541 176.435 174.990 -0.160 0.000 1.039 509 C CA -0.322 58.454 59.018 -0.403 0.000 1.373 509 C CB 0.298 27.459 27.740 -0.964 0.000 1.843 509 C HN 0.508 nan 8.230 nan 0.000 0.493 510 S N 3.407 119.044 115.700 -0.106 0.000 2.446 510 S HA 0.019 4.487 4.470 -0.003 0.000 0.225 510 S C 1.864 176.464 174.600 -0.001 0.000 1.016 510 S CA 1.013 59.175 58.200 -0.063 0.000 0.943 510 S CB -0.103 63.041 63.200 -0.093 0.000 0.786 510 S HN 1.241 nan 8.310 nan 0.000 0.508 511 A N 0.646 123.455 122.820 -0.019 0.000 2.067 511 A HA 0.020 4.338 4.320 -0.003 0.000 0.219 511 A C 2.227 179.815 177.584 0.007 0.000 1.158 511 A CA 1.145 53.178 52.037 -0.007 0.000 0.661 511 A CB -1.414 17.581 19.000 -0.009 0.000 0.801 511 A HN 0.698 nan 8.150 nan 0.000 0.452 512 C N -0.318 118.987 119.300 0.008 0.000 2.432 512 C HA 0.028 4.486 4.460 -0.003 0.000 0.282 512 C C 1.005 175.985 174.990 -0.017 0.000 1.388 512 C CA -0.213 58.816 59.018 0.018 0.000 1.777 512 C CB -1.362 26.366 27.740 -0.020 0.000 1.882 512 C HN 0.520 nan 8.230 nan 0.000 0.520 513 H N 1.034 120.054 119.070 -0.083 0.000 2.463 513 H HA 0.294 4.848 4.556 -0.003 0.000 0.332 513 H C -0.385 174.852 175.328 -0.150 0.000 1.127 513 H CA -0.309 55.608 56.048 -0.218 0.000 1.238 513 H CB 0.833 30.402 29.762 -0.321 0.000 1.478 513 H HN 0.332 nan 8.280 nan 0.000 0.499 514 N N 0.930 119.591 118.700 -0.065 0.000 2.478 514 N HA 0.028 4.766 4.740 -0.003 0.000 0.275 514 N C 0.856 176.329 175.510 -0.061 0.000 1.221 514 N CA -0.300 52.720 53.050 -0.049 0.000 0.979 514 N CB 1.734 40.192 38.487 -0.047 0.000 1.202 514 N HN 0.657 nan 8.380 nan 0.000 0.564 515 E N 0.065 120.233 120.200 -0.052 0.000 2.306 515 E HA 0.199 4.547 4.350 -0.003 0.000 0.201 515 E C -0.198 176.370 176.600 -0.053 0.000 0.874 515 E CA 0.480 56.845 56.400 -0.058 0.000 0.972 515 E CB 0.352 30.022 29.700 -0.049 0.000 0.957 515 E HN 0.372 nan 8.360 nan 0.000 0.492 516 R N 0.373 120.848 120.500 -0.041 0.000 2.679 516 R HA 0.240 4.578 4.340 -0.003 0.000 0.269 516 R C 0.897 177.175 176.300 -0.036 0.000 1.076 516 R CA -0.067 56.012 56.100 -0.035 0.000 1.160 516 R CB 0.493 30.778 30.300 -0.025 0.000 1.054 516 R HN 0.097 nan 8.270 nan 0.000 0.507 517 L N 1.600 122.804 121.223 -0.031 0.000 2.591 517 L HA -0.020 4.318 4.340 -0.003 0.000 0.228 517 L C 0.668 177.526 176.870 -0.020 0.000 1.133 517 L CA 0.420 55.243 54.840 -0.029 0.000 0.880 517 L CB -0.138 41.905 42.059 -0.027 0.000 1.033 517 L HN 0.731 nan 8.230 nan 0.000 0.450 518 D N -0.205 120.186 120.400 -0.016 0.000 2.424 518 D HA 0.100 4.738 4.640 -0.003 0.000 0.220 518 D C 0.114 176.411 176.300 -0.005 0.000 1.150 518 D CA 0.047 54.042 54.000 -0.009 0.000 0.831 518 D CB 0.041 40.836 40.800 -0.008 0.000 0.981 518 D HN 0.067 nan 8.370 nan 0.000 0.500 519 V N -4.032 115.877 119.914 -0.008 0.000 3.087 519 V HA 0.638 4.756 4.120 -0.003 0.000 0.306 519 V C -2.889 173.203 176.094 -0.003 0.000 1.187 519 V CA -2.010 60.290 62.300 -0.001 0.000 0.999 519 V CB 1.708 33.529 31.823 -0.003 0.000 1.049 519 V HN -0.190 nan 8.190 nan 0.000 0.431 520 P HA 0.142 nan 4.420 nan 0.000 0.269 520 P C 1.073 178.361 177.300 -0.020 0.000 1.217 520 P CA 0.098 63.215 63.100 0.029 0.000 0.783 520 P CB 1.107 32.859 31.700 0.086 0.000 0.898 521 V N -0.233 119.639 119.914 -0.070 0.000 2.332 521 V HA -0.164 3.954 4.120 -0.003 0.000 0.248 521 V C 0.934 176.786 176.094 -0.405 0.000 1.055 521 V CA 1.493 63.625 62.300 -0.280 0.000 1.038 521 V CB -0.877 30.692 31.823 -0.424 0.000 0.651 521 V HN 0.559 nan 8.190 nan 0.000 0.450 522 W N -0.560 120.731 121.300 -0.014 0.000 2.449 522 W HA 0.447 5.105 4.660 -0.003 0.000 0.331 522 W C 0.004 176.509 176.519 -0.022 0.000 1.119 522 W CA -0.651 56.675 57.345 -0.032 0.000 1.240 522 W CB 0.395 29.941 29.460 0.142 0.000 1.251 522 W HN -0.145 nan 8.180 nan 0.000 0.576 523 D N 1.863 122.382 120.400 0.199 0.000 2.485 523 D HA 0.095 4.732 4.640 -0.003 0.000 0.221 523 D C 0.934 177.274 176.300 0.067 0.000 1.112 523 D CA -0.099 53.957 54.000 0.094 0.000 0.911 523 D CB 1.267 42.091 40.800 0.040 0.000 1.019 523 D HN 0.201 nan 8.370 nan 0.000 0.516 524 V N 4.109 124.068 119.914 0.075 0.000 2.317 524 V HA -0.300 3.818 4.120 -0.003 0.000 0.251 524 V C 2.166 178.217 176.094 -0.071 0.000 1.065 524 V CA 1.995 64.289 62.300 -0.010 0.000 1.049 524 V CB -0.356 31.499 31.823 0.053 0.000 0.651 524 V HN 0.568 nan 8.190 nan 0.000 0.450 525 E N 0.198 120.383 120.200 -0.026 0.000 2.031 525 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 525 E C 2.354 178.927 176.600 -0.045 0.000 0.994 525 E CA 1.313 57.694 56.400 -0.031 0.000 0.800 525 E CB -0.443 29.253 29.700 -0.008 0.000 0.752 525 E HN 0.599 nan 8.360 nan 0.000 0.447 526 A N 0.893 123.693 122.820 -0.032 0.000 1.940 526 A HA -0.196 4.122 4.320 -0.003 0.000 0.219 526 A C 2.368 179.922 177.584 -0.050 0.000 1.176 526 A CA 1.970 53.992 52.037 -0.025 0.000 0.631 526 A CB -0.913 18.080 19.000 -0.011 0.000 0.814 526 A HN 0.193 nan 8.150 nan 0.000 0.446 527 T N -0.106 114.367 114.554 -0.136 0.000 2.821 527 T HA -0.093 4.255 4.350 -0.003 0.000 0.267 527 T C 1.799 176.330 174.700 -0.283 0.000 1.046 527 T CA 1.372 63.294 62.100 -0.296 0.000 1.139 527 T CB -0.292 68.176 68.868 -0.666 0.000 0.871 527 T HN 0.329 nan 8.240 nan 0.000 0.454 528 L N 2.064 123.147 121.223 -0.232 0.000 2.046 528 L HA -0.018 4.320 4.340 -0.003 0.000 0.208 528 L C 1.914 178.733 176.870 -0.086 0.000 1.077 528 L CA 1.671 56.414 54.840 -0.162 0.000 0.747 528 L CB -0.777 41.220 42.059 -0.104 0.000 0.896 528 L HN 0.094 nan 8.230 nan 0.000 0.432 529 N N -0.671 117.998 118.700 -0.051 0.000 2.120 529 N HA -0.234 4.504 4.740 -0.003 0.000 0.188 529 N C 1.831 177.327 175.510 -0.024 0.000 1.024 529 N CA 1.724 54.757 53.050 -0.027 0.000 0.852 529 N CB -0.630 37.852 38.487 -0.008 0.000 1.003 529 N HN 0.479 nan 8.380 nan 0.000 0.424 530 F N 1.829 121.701 119.950 -0.129 0.000 2.134 530 F HA -0.041 4.484 4.527 -0.003 0.000 0.299 530 F C 2.033 177.778 175.800 -0.091 0.000 1.097 530 F CA 1.020 58.940 58.000 -0.133 0.000 1.264 530 F CB -0.350 38.526 39.000 -0.208 0.000 1.001 530 F HN -0.082 nan 8.300 nan 0.000 0.479 531 L N 0.321 121.443 121.223 -0.169 0.000 2.046 531 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 531 L C 2.448 179.288 176.870 -0.050 0.000 1.077 531 L CA 1.580 56.377 54.840 -0.072 0.000 0.747 531 L CB -0.739 41.351 42.059 0.051 0.000 0.896 531 L HN 0.057 nan 8.230 nan 0.000 0.432 532 K N -0.110 120.242 120.400 -0.081 0.000 2.209 532 K HA -0.103 4.215 4.320 -0.003 0.000 0.204 532 K C 2.068 178.589 176.600 -0.131 0.000 1.048 532 K CA 1.191 57.434 56.287 -0.074 0.000 0.940 532 K CB -0.099 32.368 32.500 -0.054 0.000 0.729 532 K HN 0.312 nan 8.250 nan 0.000 0.451 533 A N 0.193 122.890 122.820 -0.205 0.000 1.943 533 A HA -0.103 4.214 4.320 -0.003 0.000 0.213 533 A C 1.845 179.232 177.584 -0.329 0.000 1.181 533 A CA 0.940 52.842 52.037 -0.224 0.000 0.653 533 A CB -0.434 18.450 19.000 -0.194 0.000 0.833 533 A HN 0.315 nan 8.150 nan 0.000 0.451 534 H N -1.479 117.200 119.070 -0.652 0.000 2.363 534 H HA 0.047 4.601 4.556 -0.004 0.000 0.301 534 H C -0.157 174.735 175.328 -0.727 0.000 1.074 534 H CA 1.316 56.898 56.048 -0.777 0.000 1.354 534 H CB -0.130 28.913 29.762 -1.199 0.000 1.397 534 H HN 0.365 nan 8.280 nan 0.000 0.516 535 F N 0.890 120.588 119.950 -0.421 0.000 2.611 535 F HA 0.327 4.852 4.527 -0.003 0.000 0.321 535 F C 0.124 175.292 175.800 -1.052 0.000 1.208 535 F CA -0.214 57.242 58.000 -0.905 0.000 1.249 535 F CB 0.323 38.879 39.000 -0.740 0.000 1.514 535 F HN -0.013 nan 8.300 nan 0.000 0.561 536 S N 0.522 115.967 115.700 -0.426 0.000 2.542 536 S HA 0.472 4.940 4.470 -0.003 0.000 0.293 536 S C -1.894 172.842 174.600 0.226 0.000 1.089 536 S CA -1.742 56.417 58.200 -0.067 0.000 0.961 536 S CB 1.794 64.946 63.200 -0.080 0.000 1.062 536 S HN -0.003 nan 8.310 nan 0.000 0.483 537 P HA -0.141 nan 4.420 nan 0.000 0.216 537 P C 1.511 178.860 177.300 0.082 0.000 1.150 537 P CA 1.678 64.892 63.100 0.190 0.000 0.843 537 P CB -0.039 31.727 31.700 0.110 0.000 0.787 538 S N -1.750 113.975 115.700 0.042 0.000 2.500 538 S HA -0.125 4.343 4.470 -0.003 0.000 0.239 538 S C 1.626 176.205 174.600 -0.035 0.000 0.989 538 S CA 1.263 59.462 58.200 -0.002 0.000 0.951 538 S CB -1.157 62.035 63.200 -0.012 0.000 0.759 538 S HN 0.076 nan 8.310 nan 0.000 0.523 539 N N 0.394 119.066 118.700 -0.047 0.000 2.214 539 N HA 0.335 5.073 4.740 -0.003 0.000 0.214 539 N C -0.576 174.861 175.510 -0.122 0.000 1.132 539 N CA -0.289 52.688 53.050 -0.123 0.000 0.856 539 N CB 0.039 38.382 38.487 -0.239 0.000 1.020 539 N HN 0.479 nan 8.380 nan 0.000 0.509 540 I N 1.236 121.777 120.570 -0.049 0.000 2.353 540 I HA 0.268 4.436 4.170 -0.003 0.000 0.293 540 I C -0.000 176.049 176.117 -0.113 0.000 0.992 540 I CA -0.708 60.553 61.300 -0.066 0.000 1.268 540 I CB 1.629 39.616 38.000 -0.022 0.000 1.387 540 I HN -0.099 nan 8.210 nan 0.000 0.478 541 I N 7.120 127.567 120.570 -0.206 0.000 2.312 541 I HA 0.241 4.408 4.170 -0.003 0.000 0.291 541 I C 0.182 176.281 176.117 -0.030 0.000 1.031 541 I CA -0.241 60.957 61.300 -0.169 0.000 1.293 541 I CB 0.570 38.355 38.000 -0.359 0.000 1.403 541 I HN 0.385 nan 8.210 nan 0.000 0.484 542 L N 0.000 121.224 121.223 0.001 0.000 2.949 542 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 542 L CA 0.000 54.860 54.840 0.034 0.000 0.813 542 L CB 0.000 42.070 42.059 0.018 0.000 0.961 542 L HN 0.000 nan 8.230 nan 0.000 0.502