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_C DATA FIRST_RESID 294 DATA SEQUENCE ADRSKIYMAD LESALHYILR IEVGRFPVLE GQRLVALKKF VAVLAKYFPG DATA SEQUENCE RPLVQNFLHS VNEWLKRQKR NKIPYSFFKT ALDDRKEGAV LAKKVNWIGc DATA SEQUENCE QGSEPHFRGF PcSLWVLFHF LTVQAARQXX XXXXXXXKAK EVLPAIRGYV DATA SEQUENCE HYFFGCRDCA SHFEQMAAAS MHRVGSPNAA VLWLWSSHNR VNARLAGAPS DATA SEQUENCE EDPQFPKVQW PPRELCSACH NERLDVPVWD VEATLNFLKA HFSPSNIILD 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 294 A HA 0.000 nan 4.320 nan 0.000 0.244 294 A C 0.000 177.769 177.584 0.309 0.000 1.274 294 A CA 0.000 52.161 52.037 0.207 0.000 0.836 294 A CB 0.000 19.063 19.000 0.105 0.000 0.831 295 D N 1.278 121.924 120.400 0.409 0.000 2.338 295 D HA 0.254 4.893 4.640 -0.002 0.000 0.255 295 D C 1.197 177.656 176.300 0.266 0.000 1.237 295 D CA -0.081 54.074 54.000 0.259 0.000 0.883 295 D CB 0.972 41.866 40.800 0.157 0.000 1.087 295 D HN 0.492 nan 8.370 nan 0.000 0.485 296 R N 1.574 122.222 120.500 0.247 0.000 2.193 296 R HA -0.108 4.231 4.340 -0.002 0.000 0.229 296 R C 1.983 178.470 176.300 0.311 0.000 1.110 296 R CA 1.363 57.635 56.100 0.285 0.000 0.988 296 R CB -0.001 30.453 30.300 0.258 0.000 0.871 296 R HN 0.419 nan 8.270 nan 0.000 0.458 297 S N -1.161 114.678 115.700 0.232 0.000 2.558 297 S HA 0.132 4.601 4.470 -0.002 0.000 0.217 297 S C 0.222 174.904 174.600 0.137 0.000 0.975 297 S CA -0.146 58.206 58.200 0.254 0.000 0.912 297 S CB 0.191 63.484 63.200 0.155 0.000 0.776 297 S HN 0.057 nan 8.310 nan 0.000 0.526 298 K N 0.383 120.793 120.400 0.017 0.000 2.258 298 K HA 0.645 4.964 4.320 -0.002 0.000 0.236 298 K C -1.031 175.411 176.600 -0.263 0.000 1.008 298 K CA -0.843 55.313 56.287 -0.218 0.000 0.869 298 K CB 1.550 33.866 32.500 -0.307 0.000 1.171 298 K HN 0.101 nan 8.250 nan 0.000 0.447 299 I N 1.579 121.945 120.570 -0.340 0.000 2.474 299 I HA 0.280 4.449 4.170 -0.002 0.000 0.294 299 I C -1.087 174.880 176.117 -0.251 0.000 1.005 299 I CA -0.952 60.253 61.300 -0.158 0.000 1.113 299 I CB 1.094 39.084 38.000 -0.018 0.000 1.289 299 I HN 0.418 nan 8.210 nan 0.000 0.436 300 Y N 5.100 125.452 120.300 0.086 0.000 2.328 300 Y HA 0.192 4.741 4.550 -0.002 0.000 0.337 300 Y C 0.947 176.895 175.900 0.081 0.000 1.008 300 Y CA -0.734 57.414 58.100 0.080 0.000 1.129 300 Y CB 1.671 40.190 38.460 0.097 0.000 1.185 300 Y HN 0.572 nan 8.280 nan 0.000 0.476 301 M N 2.891 122.594 119.600 0.172 0.000 2.267 301 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 301 M C 1.912 178.310 176.300 0.163 0.000 1.063 301 M CA 1.812 57.183 55.300 0.119 0.000 1.090 301 M CB -0.437 32.207 32.600 0.074 0.000 1.392 301 M HN 0.845 nan 8.290 nan 0.000 0.422 302 A N -0.119 122.813 122.820 0.185 0.000 1.877 302 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 302 A C 1.937 179.626 177.584 0.174 0.000 1.186 302 A CA 2.077 54.191 52.037 0.128 0.000 0.620 302 A CB -0.997 18.056 19.000 0.089 0.000 0.822 302 A HN 0.563 nan 8.150 nan 0.000 0.443 303 D N 0.084 120.656 120.400 0.286 0.000 2.117 303 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 303 D C 2.024 178.565 176.300 0.402 0.000 0.987 303 D CA 1.246 55.502 54.000 0.427 0.000 0.829 303 D CB -0.305 40.736 40.800 0.403 0.000 0.961 303 D HN 0.450 nan 8.370 nan 0.000 0.460 304 L N 0.939 122.346 121.223 0.306 0.000 2.017 304 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 304 L C 2.409 179.530 176.870 0.418 0.000 1.073 304 L CA 1.206 56.246 54.840 0.334 0.000 0.745 304 L CB -0.363 41.801 42.059 0.176 0.000 0.894 304 L HN -0.010 nan 8.230 nan 0.000 0.432 305 E N -0.527 119.858 120.200 0.309 0.000 2.152 305 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 305 E C 2.315 179.008 176.600 0.156 0.000 0.983 305 E CA 1.141 57.657 56.400 0.195 0.000 0.818 305 E CB 0.034 29.794 29.700 0.100 0.000 0.758 305 E HN 0.346 nan 8.360 nan 0.000 0.467 306 S N 0.880 116.661 115.700 0.136 0.000 2.383 306 S HA -0.129 4.340 4.470 -0.002 0.000 0.227 306 S C 2.109 176.933 174.600 0.374 0.000 1.026 306 S CA 0.856 59.081 58.200 0.043 0.000 0.981 306 S CB -0.108 62.805 63.200 -0.479 0.000 0.818 306 S HN 0.364 nan 8.310 nan 0.000 0.472 307 A N 1.859 125.003 122.820 0.539 0.000 1.883 307 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 307 A C 2.093 179.992 177.584 0.525 0.000 1.186 307 A CA 1.240 53.672 52.037 0.659 0.000 0.624 307 A CB -0.834 18.403 19.000 0.396 0.000 0.822 307 A HN 0.452 nan 8.150 nan 0.000 0.444 308 L N -1.463 119.951 121.223 0.318 0.000 2.042 308 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 308 L C 2.678 179.674 176.870 0.210 0.000 1.076 308 L CA 1.991 56.941 54.840 0.183 0.000 0.749 308 L CB -0.817 41.215 42.059 -0.045 0.000 0.893 308 L HN 0.698 nan 8.230 nan 0.000 0.432 309 H N -0.791 118.355 119.070 0.127 0.000 2.321 309 H HA -0.272 4.283 4.556 -0.002 0.000 0.300 309 H C 2.218 177.620 175.328 0.124 0.000 1.087 309 H CA 2.019 58.113 56.048 0.077 0.000 1.319 309 H CB -0.342 29.425 29.762 0.010 0.000 1.379 309 H HN 0.254 nan 8.280 nan 0.000 0.501 310 Y N 0.276 120.587 120.300 0.020 0.000 2.181 310 Y HA -0.185 4.364 4.550 -0.002 0.000 0.288 310 Y C 2.366 178.151 175.900 -0.192 0.000 1.146 310 Y CA 1.909 59.920 58.100 -0.148 0.000 1.164 310 Y CB -0.230 38.137 38.460 -0.156 0.000 0.982 310 Y HN 0.253 nan 8.280 nan 0.000 0.515 311 I N -0.527 120.171 120.570 0.213 0.000 2.142 311 I HA -0.357 3.812 4.170 -0.002 0.000 0.240 311 I C 2.137 178.349 176.117 0.159 0.000 1.078 311 I CA 1.519 62.976 61.300 0.262 0.000 1.343 311 I CB -0.481 37.725 38.000 0.344 0.000 1.046 311 I HN 0.215 nan 8.210 nan 0.000 0.405 312 L N -0.185 121.129 121.223 0.153 0.000 2.109 312 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 312 L C 2.609 179.605 176.870 0.210 0.000 1.086 312 L CA 0.970 55.956 54.840 0.243 0.000 0.760 312 L CB -0.487 41.706 42.059 0.223 0.000 0.910 312 L HN 0.197 nan 8.230 nan 0.000 0.437 313 R N -0.670 119.790 120.500 -0.066 0.000 2.175 313 R HA 0.159 4.498 4.340 -0.002 0.000 0.202 313 R C 1.882 178.056 176.300 -0.211 0.000 1.018 313 R CA 0.741 56.773 56.100 -0.112 0.000 1.029 313 R CB 0.152 30.212 30.300 -0.401 0.000 0.959 313 R HN 0.264 nan 8.270 nan 0.000 0.480 314 I N 0.511 120.845 120.570 -0.393 0.000 2.962 314 I HA 0.024 4.192 4.170 -0.002 0.000 0.246 314 I C 2.093 177.989 176.117 -0.368 0.000 1.091 314 I CA 0.608 61.593 61.300 -0.525 0.000 1.469 314 I CB -1.177 36.153 38.000 -1.116 0.000 1.324 314 I HN 0.021 nan 8.210 nan 0.000 0.461 315 E N 1.305 121.353 120.200 -0.253 0.000 2.031 315 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 315 E C 2.298 178.969 176.600 0.120 0.000 0.994 315 E CA 1.368 57.774 56.400 0.010 0.000 0.800 315 E CB -0.177 29.683 29.700 0.267 0.000 0.752 315 E HN 0.206 nan 8.360 nan 0.000 0.447 316 V N 0.979 120.953 119.914 0.100 0.000 2.594 316 V HA -0.147 3.972 4.120 -0.002 0.000 0.253 316 V C 2.227 178.321 176.094 -0.001 0.000 1.069 316 V CA 1.785 64.184 62.300 0.165 0.000 1.082 316 V CB -0.703 31.142 31.823 0.036 0.000 0.680 316 V HN 0.355 nan 8.190 nan 0.000 0.469 317 G N -0.606 107.945 108.800 -0.416 0.000 2.848 317 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.208 317 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.208 317 G C 1.518 175.996 174.900 -0.704 0.000 1.152 317 G CA 0.127 44.490 45.100 -1.227 0.000 0.789 317 G HN 0.461 nan 8.290 nan 0.000 0.531 318 R N -0.585 119.607 120.500 -0.513 0.000 2.299 318 R HA 0.179 4.517 4.340 -0.002 0.000 0.197 318 R C -0.433 175.358 176.300 -0.847 0.000 0.971 318 R CA 0.053 55.750 56.100 -0.672 0.000 1.030 318 R CB -0.081 29.749 30.300 -0.782 0.000 0.932 318 R HN 0.209 nan 8.270 nan 0.000 0.477 319 F N -0.177 119.703 119.950 -0.117 0.000 2.403 319 F HA 0.394 4.920 4.527 -0.002 0.000 0.355 319 F C -1.626 174.179 175.800 0.008 0.000 1.119 319 F CA -2.999 54.978 58.000 -0.039 0.000 1.007 319 F CB 1.866 40.868 39.000 0.004 0.000 1.194 319 F HN -0.172 nan 8.300 nan 0.000 0.443 320 P HA -0.154 nan 4.420 nan 0.000 0.217 320 P C -0.224 177.209 177.300 0.221 0.000 1.151 320 P CA 1.287 64.483 63.100 0.159 0.000 0.849 320 P CB 0.289 32.051 31.700 0.103 0.000 0.787 321 V N -0.474 119.564 119.914 0.207 0.000 2.638 321 V HA 0.249 4.367 4.120 -0.002 0.000 0.306 321 V C -0.341 175.844 176.094 0.150 0.000 1.052 321 V CA -0.755 61.651 62.300 0.176 0.000 0.885 321 V CB 2.200 34.089 31.823 0.109 0.000 0.999 321 V HN -0.175 nan 8.190 nan 0.000 0.424 322 L N 5.846 127.158 121.223 0.148 0.000 2.257 322 L HA 0.699 5.038 4.340 -0.002 0.000 0.290 322 L C 0.206 177.085 176.870 0.015 0.000 1.044 322 L CA 0.034 54.921 54.840 0.079 0.000 0.810 322 L CB 0.740 42.872 42.059 0.122 0.000 1.193 322 L HN 0.873 nan 8.230 nan 0.000 0.425 323 E N 2.013 122.172 120.200 -0.069 0.000 2.454 323 E HA 0.666 5.015 4.350 -0.002 0.000 0.279 323 E C 0.224 176.734 176.600 -0.151 0.000 1.029 323 E CA -0.571 55.782 56.400 -0.078 0.000 0.831 323 E CB 1.292 30.964 29.700 -0.047 0.000 1.405 323 E HN 0.494 nan 8.360 nan 0.000 0.463 324 G N 0.963 109.688 108.800 -0.125 0.000 2.627 324 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.312 324 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.312 324 G C 0.790 175.545 174.900 -0.241 0.000 1.299 324 G CA 0.857 45.864 45.100 -0.156 0.000 0.989 324 G HN 0.534 nan 8.290 nan 0.000 0.547 325 Q N -0.114 119.481 119.800 -0.341 0.000 2.124 325 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 325 Q C 2.722 178.185 176.000 -0.895 0.000 0.977 325 Q CA 1.985 57.461 55.803 -0.545 0.000 0.850 325 Q CB -0.417 27.987 28.738 -0.557 0.000 0.901 325 Q HN 0.699 nan 8.270 nan 0.000 0.429 326 R N 0.289 120.179 120.500 -1.017 0.000 2.105 326 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 326 R C 2.186 178.271 176.300 -0.358 0.000 1.135 326 R CA 1.150 56.683 56.100 -0.944 0.000 0.967 326 R CB -0.261 29.522 30.300 -0.861 0.000 0.861 326 R HN 0.204 nan 8.270 nan 0.000 0.442 327 L N 0.315 121.400 121.223 -0.230 0.000 2.072 327 L HA -0.065 4.274 4.340 -0.002 0.000 0.205 327 L C 2.019 178.876 176.870 -0.022 0.000 1.079 327 L CA 1.371 56.180 54.840 -0.051 0.000 0.752 327 L CB -0.216 41.811 42.059 -0.053 0.000 0.906 327 L HN 0.021 nan 8.230 nan 0.000 0.436 328 V N 0.165 120.026 119.914 -0.089 0.000 2.343 328 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 328 V C 2.811 178.924 176.094 0.031 0.000 1.051 328 V CA 1.538 63.815 62.300 -0.039 0.000 1.036 328 V CB -1.485 30.294 31.823 -0.073 0.000 0.654 328 V HN 0.584 nan 8.190 nan 0.000 0.451 329 A N 0.012 122.840 122.820 0.014 0.000 1.877 329 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 329 A C 2.181 179.961 177.584 0.326 0.000 1.186 329 A CA 2.125 54.271 52.037 0.182 0.000 0.620 329 A CB -0.621 18.513 19.000 0.223 0.000 0.822 329 A HN 0.444 nan 8.150 nan 0.000 0.443 330 L N -0.009 121.429 121.223 0.358 0.000 2.012 330 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 330 L C 2.273 179.278 176.870 0.225 0.000 1.073 330 L CA 2.323 57.347 54.840 0.307 0.000 0.748 330 L CB -0.521 41.661 42.059 0.205 0.000 0.891 330 L HN 0.351 nan 8.230 nan 0.000 0.431 331 K N -0.712 119.780 120.400 0.153 0.000 2.026 331 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 331 K C 2.095 178.775 176.600 0.135 0.000 1.048 331 K CA 1.310 57.666 56.287 0.115 0.000 0.929 331 K CB -0.201 32.337 32.500 0.062 0.000 0.713 331 K HN 0.253 nan 8.250 nan 0.000 0.439 332 K N 0.636 121.131 120.400 0.160 0.000 2.009 332 K HA -0.169 4.150 4.320 -0.002 0.000 0.210 332 K C 2.075 178.812 176.600 0.227 0.000 1.049 332 K CA 1.306 57.695 56.287 0.170 0.000 0.929 332 K CB -0.615 31.993 32.500 0.180 0.000 0.714 332 K HN 0.101 nan 8.250 nan 0.000 0.440 333 F N 1.911 121.950 119.950 0.149 0.000 2.102 333 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 333 F C 2.256 178.133 175.800 0.128 0.000 1.105 333 F CA 0.998 59.096 58.000 0.163 0.000 1.239 333 F CB -0.406 38.737 39.000 0.238 0.000 0.991 333 F HN -0.273 nan 8.300 nan 0.000 0.474 334 V N 0.249 120.243 119.914 0.133 0.000 2.407 334 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 334 V C 2.681 178.755 176.094 -0.032 0.000 1.055 334 V CA 1.675 63.984 62.300 0.015 0.000 1.049 334 V CB -1.548 30.332 31.823 0.096 0.000 0.662 334 V HN 0.464 nan 8.190 nan 0.000 0.455 335 A N -0.297 122.529 122.820 0.012 0.000 1.902 335 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 335 A C 2.397 179.971 177.584 -0.017 0.000 1.181 335 A CA 2.045 54.082 52.037 -0.000 0.000 0.623 335 A CB -0.630 18.387 19.000 0.028 0.000 0.818 335 A HN 0.342 nan 8.150 nan 0.000 0.443 336 V N 0.107 120.017 119.914 -0.006 0.000 2.343 336 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 336 V C 2.567 178.666 176.094 0.008 0.000 1.051 336 V CA 1.868 64.202 62.300 0.056 0.000 1.036 336 V CB -0.725 31.130 31.823 0.054 0.000 0.654 336 V HN 0.569 nan 8.190 nan 0.000 0.451 337 L N 0.105 121.240 121.223 -0.148 0.000 1.989 337 L HA -0.203 4.136 4.340 -0.002 0.000 0.211 337 L C 2.767 179.650 176.870 0.021 0.000 1.071 337 L CA 1.813 56.605 54.840 -0.081 0.000 0.749 337 L CB -0.882 41.051 42.059 -0.209 0.000 0.890 337 L HN 0.371 nan 8.230 nan 0.000 0.431 338 A N -0.287 122.516 122.820 -0.029 0.000 1.978 338 A HA -0.272 4.046 4.320 -0.002 0.000 0.220 338 A C 2.395 179.965 177.584 -0.024 0.000 1.170 338 A CA 2.210 54.245 52.037 -0.003 0.000 0.636 338 A CB -0.405 18.591 19.000 -0.007 0.000 0.810 338 A HN 0.397 nan 8.150 nan 0.000 0.448 339 K N -2.728 117.596 120.400 -0.127 0.000 2.202 339 K HA 0.019 4.338 4.320 -0.002 0.000 0.201 339 K C 1.125 177.468 176.600 -0.429 0.000 1.051 339 K CA 0.836 56.919 56.287 -0.340 0.000 0.977 339 K CB 0.021 32.172 32.500 -0.583 0.000 0.792 339 K HN 0.494 nan 8.250 nan 0.000 0.469 340 Y N -1.000 119.347 120.300 0.078 0.000 2.444 340 Y HA 0.198 4.747 4.550 -0.002 0.000 0.252 340 Y C 0.235 176.193 175.900 0.097 0.000 1.091 340 Y CA -1.066 57.087 58.100 0.088 0.000 1.276 340 Y CB 0.078 38.589 38.460 0.084 0.000 1.170 340 Y HN -0.091 nan 8.280 nan 0.000 0.517 341 F N 5.791 125.796 119.950 0.091 0.000 2.607 341 F HA 0.139 4.665 4.527 -0.002 0.000 0.374 341 F C -1.807 173.975 175.800 -0.030 0.000 1.104 341 F CA -2.183 55.823 58.000 0.011 0.000 1.296 341 F CB 0.857 39.847 39.000 -0.016 0.000 1.085 341 F HN -0.124 nan 8.300 nan 0.000 0.584 342 P HA 0.155 nan 4.420 nan 0.000 0.214 342 P C -0.100 176.980 177.300 -0.365 0.000 1.807 342 P CA -0.023 62.755 63.100 -0.536 0.000 0.921 342 P CB -0.231 30.917 31.700 -0.919 0.000 1.835 343 G N 1.514 110.369 108.800 0.092 0.000 2.507 343 G HA2 0.322 4.281 3.960 -0.002 0.000 0.271 343 G HA3 0.322 4.281 3.960 -0.002 0.000 0.271 343 G C 0.302 175.280 174.900 0.131 0.000 1.189 343 G CA -0.733 44.548 45.100 0.302 0.000 0.859 343 G HN 0.281 nan 8.290 nan 0.000 0.542 344 R N 2.154 122.718 120.500 0.108 0.000 2.774 344 R HA 0.172 4.511 4.340 -0.002 0.000 0.269 344 R C -1.596 174.744 176.300 0.066 0.000 1.068 344 R CA -0.998 55.138 56.100 0.060 0.000 1.180 344 R CB 0.185 30.512 30.300 0.044 0.000 1.077 344 R HN 0.296 nan 8.270 nan 0.000 0.513 345 P HA -0.270 nan 4.420 nan 0.000 0.217 345 P C 1.528 178.858 177.300 0.050 0.000 1.162 345 P CA 1.319 64.442 63.100 0.039 0.000 0.901 345 P CB -0.001 31.712 31.700 0.022 0.000 0.793 346 L N -0.248 121.000 121.223 0.042 0.000 2.012 346 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 346 L C 2.617 179.534 176.870 0.079 0.000 1.073 346 L CA 1.727 56.594 54.840 0.045 0.000 0.748 346 L CB -1.224 40.843 42.059 0.013 0.000 0.891 346 L HN -0.216 nan 8.230 nan 0.000 0.431 347 V N -0.943 119.016 119.914 0.075 0.000 2.358 347 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 347 V C 2.597 178.791 176.094 0.167 0.000 1.047 347 V CA 1.706 64.067 62.300 0.102 0.000 1.035 347 V CB -0.546 31.332 31.823 0.092 0.000 0.658 347 V HN 0.483 nan 8.190 nan 0.000 0.452 348 Q N 0.426 120.312 119.800 0.143 0.000 2.084 348 Q HA -0.183 4.155 4.340 -0.002 0.000 0.202 348 Q C 2.032 178.103 176.000 0.118 0.000 0.978 348 Q CA 2.135 58.015 55.803 0.129 0.000 0.844 348 Q CB -0.661 28.137 28.738 0.101 0.000 0.898 348 Q HN 0.728 nan 8.270 nan 0.000 0.426 349 N N -0.906 117.860 118.700 0.110 0.000 2.120 349 N HA -0.162 4.576 4.740 -0.002 0.000 0.188 349 N C 1.382 176.979 175.510 0.145 0.000 1.024 349 N CA 1.232 54.348 53.050 0.109 0.000 0.852 349 N CB -0.357 38.178 38.487 0.080 0.000 1.003 349 N HN 0.293 nan 8.380 nan 0.000 0.424 350 F N 0.994 120.947 119.950 0.005 0.000 2.069 350 F HA -0.079 4.447 4.527 -0.002 0.000 0.298 350 F C 1.834 177.614 175.800 -0.034 0.000 1.113 350 F CA 1.377 59.358 58.000 -0.032 0.000 1.214 350 F CB -0.523 38.439 39.000 -0.063 0.000 0.978 350 F HN 0.059 nan 8.300 nan 0.000 0.474 351 L N -0.370 120.797 121.223 -0.093 0.000 2.042 351 L HA -0.276 4.063 4.340 -0.002 0.000 0.210 351 L C 2.603 179.379 176.870 -0.156 0.000 1.076 351 L CA 1.924 56.646 54.840 -0.198 0.000 0.749 351 L CB -1.149 40.884 42.059 -0.043 0.000 0.893 351 L HN 0.314 nan 8.230 nan 0.000 0.432 352 H N -0.766 118.233 119.070 -0.118 0.000 2.353 352 H HA -0.187 4.368 4.556 -0.002 0.000 0.300 352 H C 2.516 177.782 175.328 -0.104 0.000 1.090 352 H CA 1.878 57.874 56.048 -0.086 0.000 1.327 352 H CB 0.037 29.770 29.762 -0.048 0.000 1.383 352 H HN 0.173 nan 8.280 nan 0.000 0.508 353 S N -1.031 114.567 115.700 -0.170 0.000 2.368 353 S HA -0.112 4.357 4.470 -0.002 0.000 0.225 353 S C 2.249 176.695 174.600 -0.257 0.000 1.030 353 S CA 1.215 59.289 58.200 -0.209 0.000 0.999 353 S CB -0.584 62.533 63.200 -0.138 0.000 0.844 353 S HN 0.302 nan 8.310 nan 0.000 0.459 354 V N 2.630 122.307 119.914 -0.395 0.000 2.427 354 V HA -0.149 3.970 4.120 -0.002 0.000 0.248 354 V C 2.451 178.497 176.094 -0.080 0.000 1.051 354 V CA 2.032 64.136 62.300 -0.326 0.000 1.048 354 V CB -0.957 30.543 31.823 -0.538 0.000 0.666 354 V HN 0.633 nan 8.190 nan 0.000 0.456 355 N N -0.074 118.540 118.700 -0.143 0.000 2.084 355 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 355 N C 1.832 177.282 175.510 -0.099 0.000 1.030 355 N CA 1.290 54.286 53.050 -0.089 0.000 0.849 355 N CB 0.084 38.497 38.487 -0.124 0.000 1.012 355 N HN 0.418 nan 8.380 nan 0.000 0.423 356 E N 0.149 120.224 120.200 -0.209 0.000 2.153 356 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 356 E C 1.457 178.019 176.600 -0.063 0.000 0.988 356 E CA 0.578 56.871 56.400 -0.177 0.000 0.811 356 E CB -0.507 29.030 29.700 -0.271 0.000 0.746 356 E HN 0.558 nan 8.360 nan 0.000 0.466 357 W N 1.553 122.744 121.300 -0.181 0.000 2.354 357 W HA -0.143 4.516 4.660 -0.001 0.000 0.315 357 W C 2.045 178.506 176.519 -0.097 0.000 1.206 357 W CA 1.391 58.646 57.345 -0.151 0.000 1.290 357 W CB -0.504 28.836 29.460 -0.200 0.000 1.152 357 W HN -0.019 nan 8.180 nan 0.000 0.489 358 L N 0.673 121.954 121.223 0.097 0.000 2.012 358 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 358 L C 2.467 179.244 176.870 -0.156 0.000 1.073 358 L CA 1.900 56.720 54.840 -0.033 0.000 0.748 358 L CB -0.868 41.279 42.059 0.147 0.000 0.891 358 L HN -0.063 nan 8.230 nan 0.000 0.431 359 K N -0.474 119.865 120.400 -0.103 0.000 2.280 359 K HA -0.153 4.166 4.320 -0.002 0.000 0.202 359 K C 2.142 178.657 176.600 -0.142 0.000 1.047 359 K CA 1.006 57.232 56.287 -0.101 0.000 0.942 359 K CB -0.060 32.394 32.500 -0.077 0.000 0.739 359 K HN 0.296 nan 8.250 nan 0.000 0.457 360 R N 0.351 120.723 120.500 -0.215 0.000 2.161 360 R HA 0.024 4.363 4.340 -0.002 0.000 0.213 360 R C 0.202 176.342 176.300 -0.267 0.000 1.055 360 R CA 0.326 56.291 56.100 -0.225 0.000 0.996 360 R CB 0.213 30.366 30.300 -0.244 0.000 0.901 360 R HN 0.123 nan 8.270 nan 0.000 0.456 361 Q N 1.358 120.923 119.800 -0.392 0.000 2.262 361 Q HA -0.021 4.318 4.340 -0.002 0.000 0.272 361 Q C 0.352 176.249 176.000 -0.171 0.000 1.076 361 Q CA 0.618 56.221 55.803 -0.335 0.000 0.905 361 Q CB 1.292 29.752 28.738 -0.463 0.000 1.182 361 Q HN -0.106 nan 8.270 nan 0.000 0.390 362 K N 1.640 121.973 120.400 -0.112 0.000 2.202 362 K HA 0.098 4.417 4.320 -0.002 0.000 0.201 362 K C 0.247 176.817 176.600 -0.051 0.000 1.051 362 K CA 0.332 56.575 56.287 -0.072 0.000 0.977 362 K CB 0.284 32.750 32.500 -0.057 0.000 0.792 362 K HN 0.390 nan 8.250 nan 0.000 0.469 363 R N 1.488 121.965 120.500 -0.040 0.000 2.537 363 R HA -0.087 4.252 4.340 -0.002 0.000 0.281 363 R C 0.982 177.271 176.300 -0.018 0.000 0.988 363 R CA 0.287 56.374 56.100 -0.022 0.000 1.077 363 R CB 0.052 30.347 30.300 -0.008 0.000 0.932 363 R HN 0.202 nan 8.270 nan 0.000 0.409 364 N N 2.071 120.760 118.700 -0.019 0.000 2.137 364 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 364 N C -0.571 174.933 175.510 -0.009 0.000 1.017 364 N CA 1.662 54.700 53.050 -0.020 0.000 0.859 364 N CB 0.320 38.794 38.487 -0.022 0.000 1.002 364 N HN 0.365 nan 8.380 nan 0.000 0.428 365 K N -0.360 120.044 120.400 0.007 0.000 2.259 365 K HA 0.495 4.814 4.320 -0.002 0.000 0.249 365 K C -0.976 175.672 176.600 0.080 0.000 0.942 365 K CA -0.545 55.761 56.287 0.032 0.000 0.816 365 K CB 2.474 34.989 32.500 0.025 0.000 1.155 365 K HN -0.009 nan 8.250 nan 0.000 0.428 366 I N 3.539 124.187 120.570 0.130 0.000 2.493 366 I HA 0.247 4.416 4.170 -0.002 0.000 0.279 366 I C -2.483 173.800 176.117 0.277 0.000 1.045 366 I CA -2.408 59.043 61.300 0.251 0.000 1.106 366 I CB 1.870 40.042 38.000 0.286 0.000 1.216 366 I HN 0.249 nan 8.210 nan 0.000 0.459 367 P HA -0.043 nan 4.420 nan 0.000 0.268 367 P C 0.284 177.798 177.300 0.356 0.000 1.205 367 P CA 0.061 63.317 63.100 0.261 0.000 0.771 367 P CB 0.569 32.379 31.700 0.185 0.000 0.858 368 Y N 3.079 123.521 120.300 0.237 0.000 2.207 368 Y HA -0.277 4.272 4.550 -0.002 0.000 0.287 368 Y C 2.210 178.277 175.900 0.278 0.000 1.156 368 Y CA 2.437 60.697 58.100 0.266 0.000 1.182 368 Y CB -0.683 37.897 38.460 0.201 0.000 0.979 368 Y HN 0.375 nan 8.280 nan 0.000 0.521 369 S N -0.633 115.193 115.700 0.210 0.000 2.400 369 S HA -0.249 4.220 4.470 -0.002 0.000 0.232 369 S C 1.909 176.580 174.600 0.119 0.000 1.025 369 S CA 1.220 59.488 58.200 0.114 0.000 0.993 369 S CB -1.236 62.054 63.200 0.151 0.000 0.808 369 S HN 0.469 nan 8.310 nan 0.000 0.478 370 F N 1.608 121.581 119.950 0.037 0.000 2.206 370 F HA 0.201 4.726 4.527 -0.003 0.000 0.298 370 F C 1.780 177.569 175.800 -0.017 0.000 1.090 370 F CA -0.252 57.802 58.000 0.091 0.000 1.323 370 F CB -0.744 38.400 39.000 0.239 0.000 1.028 370 F HN 0.271 nan 8.300 nan 0.000 0.492 371 F N 1.168 121.002 119.950 -0.194 0.000 2.206 371 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 371 F C 2.454 177.857 175.800 -0.662 0.000 1.090 371 F CA 1.742 59.426 58.000 -0.526 0.000 1.323 371 F CB -0.604 38.224 39.000 -0.287 0.000 1.028 371 F HN -0.067 nan 8.300 nan 0.000 0.492 372 K N -0.451 119.574 120.400 -0.625 0.000 2.097 372 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 372 K C 1.886 178.222 176.600 -0.439 0.000 1.049 372 K CA 1.935 57.888 56.287 -0.557 0.000 0.933 372 K CB -0.382 31.899 32.500 -0.365 0.000 0.717 372 K HN 0.226 nan 8.250 nan 0.000 0.442 373 T N 0.669 115.003 114.554 -0.366 0.000 2.777 373 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 373 T C 1.830 176.241 174.700 -0.482 0.000 1.040 373 T CA 1.263 63.184 62.100 -0.299 0.000 1.141 373 T CB -0.266 68.522 68.868 -0.134 0.000 0.868 373 T HN 0.438 nan 8.240 nan 0.000 0.444 374 A N 1.144 123.455 122.820 -0.849 0.000 1.933 374 A HA -0.000 4.319 4.320 -0.002 0.000 0.218 374 A C 2.284 179.392 177.584 -0.794 0.000 1.175 374 A CA 1.189 52.546 52.037 -1.133 0.000 0.628 374 A CB -0.785 16.870 19.000 -2.241 0.000 0.814 374 A HN 0.478 nan 8.150 nan 0.000 0.444 375 L N -0.662 120.105 121.223 -0.760 0.000 2.056 375 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 375 L C 2.123 178.863 176.870 -0.216 0.000 1.078 375 L CA 1.407 55.983 54.840 -0.440 0.000 0.749 375 L CB -0.689 41.105 42.059 -0.441 0.000 0.901 375 L HN 0.303 nan 8.230 nan 0.000 0.433 376 D N 0.092 120.345 120.400 -0.245 0.000 2.097 376 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 376 D C 1.772 177.995 176.300 -0.129 0.000 0.989 376 D CA 1.200 55.109 54.000 -0.152 0.000 0.827 376 D CB -0.308 40.408 40.800 -0.139 0.000 0.966 376 D HN 0.240 nan 8.370 nan 0.000 0.456 377 D N 0.472 120.768 120.400 -0.173 0.000 2.158 377 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 377 D C 1.507 177.754 176.300 -0.089 0.000 0.995 377 D CA 0.794 54.715 54.000 -0.132 0.000 0.846 377 D CB -0.156 40.542 40.800 -0.170 0.000 0.941 377 D HN 0.229 nan 8.370 nan 0.000 0.456 378 R N 0.604 121.055 120.500 -0.082 0.000 2.391 378 R HA 0.132 4.470 4.340 -0.002 0.000 0.249 378 R C -0.016 176.342 176.300 0.097 0.000 0.957 378 R CA -0.139 55.984 56.100 0.038 0.000 1.093 378 R CB 0.102 30.432 30.300 0.049 0.000 1.156 378 R HN 0.065 nan 8.270 nan 0.000 0.526 379 K N 1.295 121.690 120.400 -0.008 0.000 3.490 379 K HA -0.240 4.079 4.320 -0.002 0.000 0.273 379 K C 0.576 177.081 176.600 -0.158 0.000 0.916 379 K CA 1.067 57.315 56.287 -0.064 0.000 0.718 379 K CB -0.760 31.704 32.500 -0.060 0.000 1.477 379 K HN 0.432 nan 8.250 nan 0.000 0.452 380 E N -0.089 119.997 120.200 -0.189 0.000 2.268 380 E HA -0.133 4.216 4.350 -0.002 0.000 0.195 380 E C 1.902 178.318 176.600 -0.308 0.000 0.995 380 E CA 1.497 57.593 56.400 -0.507 0.000 0.836 380 E CB -0.186 29.323 29.700 -0.319 0.000 0.763 380 E HN 0.445 nan 8.360 nan 0.000 0.491 381 G N 0.603 109.306 108.800 -0.163 0.000 2.422 381 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.218 381 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.218 381 G C 1.715 176.524 174.900 -0.151 0.000 1.146 381 G CA 0.940 45.967 45.100 -0.121 0.000 0.769 381 G HN 0.502 nan 8.290 nan 0.000 0.547 382 A N -0.167 122.563 122.820 -0.150 0.000 1.935 382 A HA 0.301 4.620 4.320 -0.002 0.000 0.214 382 A C 2.529 180.014 177.584 -0.164 0.000 1.178 382 A CA 1.265 53.222 52.037 -0.132 0.000 0.640 382 A CB -0.325 18.616 19.000 -0.098 0.000 0.825 382 A HN 0.193 nan 8.150 nan 0.000 0.447 383 V N 0.041 119.810 119.914 -0.242 0.000 2.343 383 V HA -0.185 3.934 4.120 -0.002 0.000 0.247 383 V C 2.135 178.070 176.094 -0.266 0.000 1.051 383 V CA 1.860 63.987 62.300 -0.289 0.000 1.036 383 V CB -0.603 30.899 31.823 -0.535 0.000 0.654 383 V HN 0.485 nan 8.190 nan 0.000 0.451 384 L N -1.684 119.362 121.223 -0.295 0.000 2.838 384 L HA 0.721 5.060 4.340 -0.002 0.000 0.184 384 L C 0.320 177.070 176.870 -0.199 0.000 1.336 384 L CA 0.460 55.171 54.840 -0.215 0.000 2.330 384 L CB 0.029 41.971 42.059 -0.196 0.000 2.220 384 L HN 0.223 nan 8.230 nan 0.000 1.026 385 A N -1.133 121.533 122.820 -0.258 0.000 2.605 385 A HA 0.362 4.681 4.320 -0.002 0.000 0.294 385 A C -0.293 177.018 177.584 -0.455 0.000 1.062 385 A CA -0.564 51.294 52.037 -0.298 0.000 0.682 385 A CB 1.306 20.135 19.000 -0.285 0.000 1.278 385 A HN 0.349 nan 8.150 nan 0.000 0.410 386 K N 0.133 120.350 120.400 -0.305 0.000 2.211 386 K HA -0.058 4.261 4.320 -0.002 0.000 0.203 386 K C 0.519 176.913 176.600 -0.344 0.000 1.050 386 K CA 1.676 57.820 56.287 -0.238 0.000 0.945 386 K CB -0.150 32.282 32.500 -0.113 0.000 0.732 386 K HN 0.671 nan 8.250 nan 0.000 0.451 387 K N -0.557 119.603 120.400 -0.399 0.000 2.443 387 K HA 0.368 4.687 4.320 -0.002 0.000 0.251 387 K C -0.590 175.775 176.600 -0.392 0.000 0.972 387 K CA -0.921 55.178 56.287 -0.313 0.000 0.833 387 K CB 1.995 34.403 32.500 -0.153 0.000 1.317 387 K HN -0.326 nan 8.250 nan 0.000 0.441 388 V N 1.497 121.232 119.914 -0.299 0.000 2.843 388 V HA 0.017 4.136 4.120 -0.002 0.000 0.305 388 V C -0.388 175.357 176.094 -0.582 0.000 1.065 388 V CA 0.217 62.206 62.300 -0.517 0.000 1.116 388 V CB 0.630 32.126 31.823 -0.544 0.000 0.968 388 V HN 0.943 nan 8.190 nan 0.000 0.487 389 N N 4.084 122.355 118.700 -0.714 0.000 2.707 389 N HA 0.254 4.993 4.740 -0.002 0.000 0.249 389 N C -1.203 174.120 175.510 -0.311 0.000 1.299 389 N CA -0.519 52.281 53.050 -0.418 0.000 0.769 389 N CB 0.510 38.860 38.487 -0.228 0.000 1.236 389 N HN 0.557 nan 8.380 nan 0.000 0.524 390 W N 3.303 124.617 121.300 0.022 0.000 2.238 390 W HA 0.407 5.066 4.660 -0.001 0.000 0.321 390 W C 1.057 177.548 176.519 -0.047 0.000 1.293 390 W CA -0.687 56.663 57.345 0.007 0.000 1.204 390 W CB 0.908 30.377 29.460 0.014 0.000 1.167 390 W HN 0.299 nan 8.180 nan 0.000 0.553 391 I N 1.451 122.119 120.570 0.164 0.000 3.738 391 I HA 0.113 4.282 4.170 -0.002 0.000 0.250 391 I C 2.243 178.294 176.117 -0.110 0.000 1.117 391 I CA 0.278 61.511 61.300 -0.113 0.000 1.624 391 I CB -0.605 37.127 38.000 -0.446 0.000 1.637 391 I HN 0.683 nan 8.210 nan 0.000 0.431 392 G N -0.091 108.693 108.800 -0.027 0.000 2.598 392 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.215 392 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.215 392 G C 1.076 176.012 174.900 0.060 0.000 1.131 392 G CA 0.556 45.757 45.100 0.167 0.000 0.785 392 G HN 0.442 nan 8.290 nan 0.000 0.539 393 c N 0.831 119.459 118.600 0.047 0.000 3.000 393 c HA 0.342 4.911 4.570 -0.002 0.000 0.286 393 c C 0.775 174.771 174.090 -0.157 0.000 1.343 393 c CA -1.104 55.157 56.329 -0.114 0.000 1.742 393 c CB -0.820 41.586 42.510 -0.173 0.000 2.200 393 c HN 0.336 nan 8.230 nan 0.000 0.621 394 Q N 1.252 121.038 119.800 -0.024 0.000 2.330 394 Q HA 0.304 4.643 4.340 -0.002 0.000 0.279 394 Q C 0.373 176.345 176.000 -0.047 0.000 1.024 394 Q CA 0.717 56.548 55.803 0.047 0.000 0.900 394 Q CB 1.196 30.001 28.738 0.111 0.000 1.221 394 Q HN 0.626 nan 8.270 nan 0.000 0.396 395 G N 0.386 109.211 108.800 0.043 0.000 2.388 395 G HA2 0.247 4.205 3.960 -0.002 0.000 0.330 395 G HA3 0.247 4.205 3.960 -0.002 0.000 0.330 395 G C 0.778 175.820 174.900 0.237 0.000 1.142 395 G CA -0.346 44.824 45.100 0.117 0.000 0.908 395 G HN 0.646 nan 8.290 nan 0.000 0.473 396 S N 0.373 116.290 115.700 0.361 0.000 2.528 396 S HA 0.002 4.471 4.470 -0.002 0.000 0.244 396 S C 0.579 175.316 174.600 0.228 0.000 0.982 396 S CA 0.926 59.313 58.200 0.312 0.000 0.953 396 S CB -0.128 63.267 63.200 0.325 0.000 0.754 396 S HN 0.659 nan 8.310 nan 0.000 0.529 397 E N 0.105 120.403 120.200 0.163 0.000 2.412 397 E HA 0.245 4.594 4.350 -0.002 0.000 0.279 397 E C -2.318 174.196 176.600 -0.144 0.000 0.984 397 E CA -2.240 54.094 56.400 -0.110 0.000 0.788 397 E CB 1.901 31.287 29.700 -0.523 0.000 1.277 397 E HN -0.079 nan 8.360 nan 0.000 0.455 398 P HA -0.263 nan 4.420 nan 0.000 0.215 398 P C 0.959 178.284 177.300 0.041 0.000 1.163 398 P CA 1.806 64.946 63.100 0.066 0.000 0.894 398 P CB -0.158 31.614 31.700 0.120 0.000 0.791 399 H N -1.937 117.061 119.070 -0.121 0.000 2.563 399 H HA 0.139 4.694 4.556 -0.002 0.000 0.272 399 H C 0.474 175.832 175.328 0.049 0.000 1.005 399 H CA -0.159 55.839 56.048 -0.083 0.000 1.171 399 H CB -1.486 28.181 29.762 -0.159 0.000 1.351 399 H HN 0.200 nan 8.280 nan 0.000 0.602 400 F N 2.002 121.800 119.950 -0.254 0.000 2.422 400 F HA 0.305 4.831 4.527 -0.002 0.000 0.333 400 F C 1.033 176.746 175.800 -0.146 0.000 1.095 400 F CA -1.252 56.634 58.000 -0.189 0.000 1.038 400 F CB 1.214 40.093 39.000 -0.203 0.000 1.156 400 F HN -0.049 nan 8.300 nan 0.000 0.483 401 R N 1.602 122.134 120.500 0.054 0.000 3.793 401 R HA -0.285 4.054 4.340 -0.002 0.000 0.464 401 R C 0.938 177.075 176.300 -0.272 0.000 0.241 401 R CA 0.977 56.992 56.100 -0.141 0.000 1.464 401 R CB -1.930 28.217 30.300 -0.255 0.000 0.954 401 R HN 1.129 nan 8.270 nan 0.000 0.583 402 G N -0.029 108.443 108.800 -0.548 0.000 2.527 402 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.268 402 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.268 402 G C 0.394 174.475 174.900 -1.364 0.000 1.175 402 G CA 1.109 45.517 45.100 -1.153 0.000 0.962 402 G HN 0.646 nan 8.290 nan 0.000 0.560 403 F N 3.283 122.520 119.950 -1.189 0.000 2.087 403 F HA -0.027 4.499 4.527 -0.002 0.000 0.299 403 F C 0.570 176.083 175.800 -0.479 0.000 1.100 403 F CA 3.082 60.566 58.000 -0.860 0.000 1.226 403 F CB -1.261 37.239 39.000 -0.832 0.000 0.983 403 F HN 0.291 nan 8.300 nan 0.000 0.479 404 P HA -0.226 nan 4.420 nan 0.000 0.216 404 P C 2.220 179.310 177.300 -0.350 0.000 1.153 404 P CA 2.088 65.011 63.100 -0.296 0.000 0.858 404 P CB -0.399 31.328 31.700 0.044 0.000 0.789 405 c N -0.189 118.228 118.600 -0.304 0.000 2.432 405 c HA -0.143 4.426 4.570 -0.002 0.000 0.277 405 c C 3.046 177.012 174.090 -0.206 0.000 1.249 405 c CA 1.953 58.170 56.329 -0.186 0.000 1.725 405 c CB -1.735 40.612 42.510 -0.273 0.000 2.028 405 c HN 0.328 nan 8.230 nan 0.000 0.477 406 S N 0.481 115.943 115.700 -0.398 0.000 2.402 406 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 406 S C 1.796 176.187 174.600 -0.347 0.000 1.021 406 S CA 1.545 59.609 58.200 -0.227 0.000 0.974 406 S CB -0.746 62.414 63.200 -0.068 0.000 0.800 406 S HN 0.571 nan 8.310 nan 0.000 0.484 407 L N 0.396 121.161 121.223 -0.764 0.000 2.056 407 L HA 0.239 4.578 4.340 -0.002 0.000 0.207 407 L C 2.165 178.425 176.870 -1.017 0.000 1.078 407 L CA 1.396 55.561 54.840 -1.125 0.000 0.749 407 L CB -1.058 40.046 42.059 -1.592 0.000 0.901 407 L HN 0.428 nan 8.230 nan 0.000 0.433 408 W N -1.163 119.769 121.300 -0.613 0.000 2.354 408 W HA -0.206 4.453 4.660 -0.002 0.000 0.315 408 W C 2.495 178.984 176.519 -0.050 0.000 1.206 408 W CA 1.408 58.558 57.345 -0.325 0.000 1.290 408 W CB -0.365 28.979 29.460 -0.194 0.000 1.152 408 W HN -0.109 nan 8.180 nan 0.000 0.489 409 V N 0.527 120.630 119.914 0.315 0.000 2.287 409 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 409 V C 2.070 178.376 176.094 0.354 0.000 1.053 409 V CA 1.848 64.413 62.300 0.442 0.000 1.027 409 V CB -1.330 30.717 31.823 0.373 0.000 0.646 409 V HN 0.187 nan 8.190 nan 0.000 0.447 410 L N -0.383 120.922 121.223 0.137 0.000 1.989 410 L HA -0.151 4.188 4.340 -0.002 0.000 0.211 410 L C 2.253 179.253 176.870 0.216 0.000 1.071 410 L CA 2.137 57.061 54.840 0.141 0.000 0.749 410 L CB -0.954 41.110 42.059 0.009 0.000 0.890 410 L HN 0.218 nan 8.230 nan 0.000 0.431 411 F N 0.132 120.100 119.950 0.031 0.000 2.069 411 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 411 F C 2.852 178.606 175.800 -0.077 0.000 1.113 411 F CA 1.694 59.666 58.000 -0.047 0.000 1.214 411 F CB -1.528 37.344 39.000 -0.214 0.000 0.978 411 F HN 0.304 nan 8.300 nan 0.000 0.474 412 H N -1.708 117.450 119.070 0.146 0.000 2.352 412 H HA -0.182 4.373 4.556 -0.002 0.000 0.299 412 H C 2.367 177.475 175.328 -0.368 0.000 1.097 412 H CA 1.679 57.539 56.048 -0.313 0.000 1.311 412 H CB -0.999 28.132 29.762 -1.051 0.000 1.377 412 H HN 0.166 nan 8.280 nan 0.000 0.504 413 F N 1.281 121.170 119.950 -0.102 0.000 2.126 413 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 413 F C 2.514 178.328 175.800 0.024 0.000 1.096 413 F CA 0.863 58.892 58.000 0.047 0.000 1.255 413 F CB -0.554 38.511 39.000 0.110 0.000 0.997 413 F HN -0.005 nan 8.300 nan 0.000 0.479 414 L N -0.706 120.685 121.223 0.281 0.000 2.046 414 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 414 L C 2.582 179.445 176.870 -0.012 0.000 1.077 414 L CA 1.858 56.800 54.840 0.171 0.000 0.747 414 L CB -1.394 40.779 42.059 0.189 0.000 0.896 414 L HN 0.265 nan 8.230 nan 0.000 0.432 415 T N -2.922 111.633 114.554 0.002 0.000 2.708 415 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 415 T C 1.811 176.468 174.700 -0.072 0.000 1.037 415 T CA 1.337 63.408 62.100 -0.049 0.000 1.146 415 T CB -0.810 68.078 68.868 0.033 0.000 0.865 415 T HN 0.087 nan 8.240 nan 0.000 0.435 416 V N 1.855 121.744 119.914 -0.042 0.000 2.343 416 V HA -0.149 3.970 4.120 -0.002 0.000 0.247 416 V C 3.120 179.212 176.094 -0.004 0.000 1.051 416 V CA 1.656 63.936 62.300 -0.033 0.000 1.036 416 V CB -0.780 31.007 31.823 -0.060 0.000 0.654 416 V HN 0.473 nan 8.190 nan 0.000 0.451 417 Q N -0.004 119.829 119.800 0.055 0.000 2.124 417 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 417 Q C 2.360 178.359 176.000 -0.001 0.000 0.977 417 Q CA 1.901 57.785 55.803 0.134 0.000 0.850 417 Q CB -0.465 28.456 28.738 0.305 0.000 0.901 417 Q HN 0.665 nan 8.270 nan 0.000 0.429 418 A N 0.384 122.976 122.820 -0.380 0.000 2.167 418 A HA 0.156 4.474 4.320 -0.002 0.000 0.214 418 A C 1.872 179.366 177.584 -0.151 0.000 1.151 418 A CA 1.018 52.723 52.037 -0.554 0.000 0.735 418 A CB -0.096 18.333 19.000 -0.952 0.000 0.802 418 A HN 0.267 nan 8.150 nan 0.000 0.467 419 A N 0.017 122.787 122.820 -0.083 0.000 2.327 419 A HA 0.251 4.570 4.320 -0.002 0.000 0.228 419 A C 1.566 179.155 177.584 0.008 0.000 1.275 419 A CA 0.496 52.517 52.037 -0.026 0.000 0.875 419 A CB -0.307 18.682 19.000 -0.020 0.000 0.925 419 A HN 0.656 nan 8.150 nan 0.000 0.493 420 R N -2.193 118.327 120.500 0.033 0.000 2.637 420 R HA 0.189 4.528 4.340 -0.002 0.000 0.262 420 R C 0.814 177.160 176.300 0.075 0.000 0.959 420 R CA -0.285 55.844 56.100 0.049 0.000 1.061 420 R CB -0.399 29.930 30.300 0.049 0.000 1.610 420 R HN 0.285 nan 8.270 nan 0.000 0.548 432 A N 1.502 124.442 122.820 0.201 0.000 1.968 432 A HA 0.062 4.381 4.320 -0.002 0.000 0.217 432 A C 1.936 179.532 177.584 0.020 0.000 1.169 432 A CA 1.973 54.068 52.037 0.096 0.000 0.638 432 A CB -0.292 18.740 19.000 0.053 0.000 0.812 432 A HN 0.473 nan 8.150 nan 0.000 0.446 433 K N -0.058 120.366 120.400 0.039 0.000 2.525 433 K HA 0.012 4.331 4.320 -0.002 0.000 0.192 433 K C 0.629 177.241 176.600 0.019 0.000 1.029 433 K CA 0.564 56.858 56.287 0.013 0.000 1.029 433 K CB 0.073 32.580 32.500 0.012 0.000 0.814 433 K HN 0.593 nan 8.250 nan 0.000 0.503 434 E N 0.061 120.293 120.200 0.054 0.000 2.481 434 E HA -0.013 4.336 4.350 -0.002 0.000 0.198 434 E C 1.458 178.104 176.600 0.076 0.000 1.027 434 E CA -0.045 56.396 56.400 0.069 0.000 0.900 434 E CB 0.512 30.272 29.700 0.099 0.000 0.993 434 E HN -0.010 nan 8.360 nan 0.000 0.482 435 V N 1.115 121.056 119.914 0.045 0.000 2.244 435 V HA -0.255 3.864 4.120 -0.002 0.000 0.244 435 V C 2.160 178.269 176.094 0.025 0.000 1.042 435 V CA 1.331 63.650 62.300 0.033 0.000 1.006 435 V CB -0.310 31.475 31.823 -0.064 0.000 0.641 435 V HN 0.240 nan 8.190 nan 0.000 0.446 436 L N 0.141 121.352 121.223 -0.020 0.000 2.012 436 L HA -0.084 4.255 4.340 -0.002 0.000 0.210 436 L C 0.026 176.875 176.870 -0.034 0.000 1.073 436 L CA 2.496 57.305 54.840 -0.052 0.000 0.748 436 L CB -1.985 39.979 42.059 -0.157 0.000 0.891 436 L HN 0.281 nan 8.230 nan 0.000 0.431 437 P HA -0.139 nan 4.420 nan 0.000 0.216 437 P C 1.508 178.852 177.300 0.073 0.000 1.150 437 P CA 1.792 64.898 63.100 0.009 0.000 0.837 437 P CB -0.069 31.636 31.700 0.009 0.000 0.786 438 A N -0.738 122.152 122.820 0.116 0.000 1.933 438 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 438 A C 2.166 179.901 177.584 0.252 0.000 1.175 438 A CA 1.404 53.580 52.037 0.231 0.000 0.628 438 A CB -1.577 17.593 19.000 0.282 0.000 0.814 438 A HN 0.119 nan 8.150 nan 0.000 0.444 439 I N -1.132 119.493 120.570 0.091 0.000 2.252 439 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 439 I C 2.679 178.634 176.117 -0.269 0.000 1.102 439 I CA 1.490 62.642 61.300 -0.246 0.000 1.385 439 I CB -0.337 37.291 38.000 -0.619 0.000 1.064 439 I HN 0.360 nan 8.210 nan 0.000 0.414 440 R N 1.268 121.754 120.500 -0.023 0.000 2.091 440 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 440 R C 2.316 178.670 176.300 0.089 0.000 1.136 440 R CA 1.774 57.963 56.100 0.147 0.000 0.959 440 R CB -0.538 29.873 30.300 0.185 0.000 0.856 440 R HN 0.419 nan 8.270 nan 0.000 0.437 441 G N -0.448 108.421 108.800 0.114 0.000 2.418 441 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.217 441 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.217 441 G C 1.274 176.319 174.900 0.242 0.000 1.158 441 G CA 0.771 45.992 45.100 0.201 0.000 0.771 441 G HN 0.484 nan 8.290 nan 0.000 0.545 442 Y N 1.025 121.345 120.300 0.034 0.000 2.200 442 Y HA -0.101 4.447 4.550 -0.002 0.000 0.290 442 Y C 2.842 178.785 175.900 0.071 0.000 1.137 442 Y CA 1.548 59.656 58.100 0.013 0.000 1.163 442 Y CB -0.203 37.887 38.460 -0.616 0.000 0.988 442 Y HN 0.036 nan 8.280 nan 0.000 0.518 443 V N 0.365 120.296 119.914 0.030 0.000 2.287 443 V HA -0.355 3.764 4.120 -0.002 0.000 0.248 443 V C 2.504 178.600 176.094 0.003 0.000 1.053 443 V CA 2.424 64.721 62.300 -0.006 0.000 1.027 443 V CB -0.950 30.701 31.823 -0.286 0.000 0.646 443 V HN 0.586 nan 8.190 nan 0.000 0.447 444 H N -1.017 117.957 119.070 -0.161 0.000 2.321 444 H HA -0.165 4.389 4.556 -0.002 0.000 0.300 444 H C 2.171 177.171 175.328 -0.546 0.000 1.087 444 H CA 2.353 58.185 56.048 -0.360 0.000 1.319 444 H CB -0.010 29.427 29.762 -0.541 0.000 1.379 444 H HN 0.510 nan 8.280 nan 0.000 0.501 445 Y N -1.505 118.744 120.300 -0.084 0.000 2.476 445 Y HA 0.069 4.618 4.550 -0.002 0.000 0.283 445 Y C 1.658 177.116 175.900 -0.737 0.000 1.109 445 Y CA 0.404 58.226 58.100 -0.463 0.000 1.246 445 Y CB 0.072 38.147 38.460 -0.642 0.000 1.068 445 Y HN 0.097 nan 8.280 nan 0.000 0.552 446 F N -3.303 116.524 119.950 -0.204 0.000 2.699 446 F HA 0.187 4.713 4.527 -0.002 0.000 0.295 446 F C 0.404 176.163 175.800 -0.068 0.000 1.052 446 F CA -0.602 57.269 58.000 -0.216 0.000 1.239 446 F CB 0.017 38.561 39.000 -0.760 0.000 1.018 446 F HN -0.289 nan 8.300 nan 0.000 0.627 447 F N 2.327 122.211 119.950 -0.110 0.000 2.571 447 F HA 0.208 4.734 4.527 -0.002 0.000 0.390 447 F C 1.496 177.353 175.800 0.095 0.000 1.043 447 F CA -0.789 57.275 58.000 0.105 0.000 1.164 447 F CB 0.471 39.521 39.000 0.083 0.000 1.049 447 F HN 0.096 nan 8.300 nan 0.000 0.552 448 G N 4.791 113.571 108.800 -0.034 0.000 2.485 448 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.221 448 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.221 448 G C 0.622 175.290 174.900 -0.386 0.000 1.115 448 G CA 0.798 45.787 45.100 -0.185 0.000 0.751 448 G HN 0.743 nan 8.290 nan 0.000 0.567 449 C N 2.161 120.955 119.300 -0.843 0.000 2.256 449 C HA 0.582 5.041 4.460 -0.002 0.000 0.333 449 C C 1.956 176.722 174.990 -0.373 0.000 1.183 449 C CA -1.159 57.517 59.018 -0.569 0.000 1.692 449 C CB -0.114 27.263 27.740 -0.605 0.000 2.274 449 C HN 0.365 nan 8.230 nan 0.000 0.509 450 R N 2.522 122.891 120.500 -0.218 0.000 2.120 450 R HA -0.059 4.280 4.340 -0.002 0.000 0.234 450 R C 1.501 177.720 176.300 -0.137 0.000 1.123 450 R CA 1.471 57.479 56.100 -0.153 0.000 0.975 450 R CB -0.240 29.983 30.300 -0.129 0.000 0.866 450 R HN 0.780 nan 8.270 nan 0.000 0.446 451 D N 0.130 120.439 120.400 -0.151 0.000 2.117 451 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 451 D C 1.995 178.167 176.300 -0.213 0.000 0.987 451 D CA 1.046 54.911 54.000 -0.225 0.000 0.829 451 D CB -0.301 40.390 40.800 -0.181 0.000 0.961 451 D HN 0.156 nan 8.370 nan 0.000 0.460 452 C N 1.260 120.532 119.300 -0.047 0.000 2.413 452 C HA -0.089 4.370 4.460 -0.002 0.000 0.277 452 C C 2.936 178.056 174.990 0.216 0.000 1.228 452 C CA 0.866 59.976 59.018 0.154 0.000 1.731 452 C CB -1.130 26.770 27.740 0.267 0.000 2.042 452 C HN 0.364 nan 8.230 nan 0.000 0.468 453 A N 0.017 122.926 122.820 0.148 0.000 1.908 453 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 453 A C 2.337 180.007 177.584 0.145 0.000 1.181 453 A CA 2.315 54.444 52.037 0.153 0.000 0.627 453 A CB -1.047 17.966 19.000 0.021 0.000 0.818 453 A HN 0.539 nan 8.150 nan 0.000 0.445 454 S N -1.062 114.660 115.700 0.038 0.000 2.356 454 S HA -0.234 4.234 4.470 -0.002 0.000 0.223 454 S C 1.869 176.567 174.600 0.163 0.000 1.032 454 S CA 1.775 59.996 58.200 0.035 0.000 1.005 454 S CB -0.582 62.571 63.200 -0.078 0.000 0.867 454 S HN 0.783 nan 8.310 nan 0.000 0.449 455 H N -1.576 117.581 119.070 0.146 0.000 2.389 455 H HA -0.008 4.547 4.556 -0.002 0.000 0.299 455 H C 1.923 177.361 175.328 0.184 0.000 1.081 455 H CA 1.424 57.560 56.048 0.147 0.000 1.345 455 H CB -0.187 29.669 29.762 0.155 0.000 1.393 455 H HN 0.506 nan 8.280 nan 0.000 0.520 456 F N 1.934 122.026 119.950 0.236 0.000 2.134 456 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 456 F C 2.483 178.395 175.800 0.186 0.000 1.097 456 F CA 1.468 59.583 58.000 0.192 0.000 1.264 456 F CB 0.110 39.184 39.000 0.124 0.000 1.001 456 F HN 0.012 nan 8.300 nan 0.000 0.479 457 E N 0.563 120.946 120.200 0.304 0.000 2.077 457 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 457 E C 2.114 178.774 176.600 0.100 0.000 0.989 457 E CA 1.690 58.205 56.400 0.191 0.000 0.800 457 E CB -0.422 29.396 29.700 0.196 0.000 0.746 457 E HN 0.577 nan 8.360 nan 0.000 0.452 458 Q N -0.753 119.117 119.800 0.116 0.000 2.112 458 Q HA -0.165 4.174 4.340 -0.002 0.000 0.206 458 Q C 2.274 178.309 176.000 0.059 0.000 0.987 458 Q CA 2.074 57.932 55.803 0.091 0.000 0.858 458 Q CB -0.167 28.639 28.738 0.114 0.000 0.905 458 Q HN 0.396 nan 8.270 nan 0.000 0.420 459 M N -0.707 118.906 119.600 0.021 0.000 2.236 459 M HA -0.063 4.416 4.480 -0.002 0.000 0.266 459 M C 2.333 178.736 176.300 0.171 0.000 1.070 459 M CA 1.119 56.433 55.300 0.023 0.000 1.137 459 M CB -0.195 32.329 32.600 -0.127 0.000 1.378 459 M HN 0.231 nan 8.290 nan 0.000 0.426 460 A N 0.785 123.642 122.820 0.063 0.000 1.877 460 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 460 A C 2.387 179.997 177.584 0.044 0.000 1.186 460 A CA 2.041 54.091 52.037 0.021 0.000 0.620 460 A CB -1.002 17.938 19.000 -0.100 0.000 0.822 460 A HN 0.477 nan 8.150 nan 0.000 0.443 461 A N -0.318 122.542 122.820 0.066 0.000 1.933 461 A HA 0.169 4.488 4.320 -0.002 0.000 0.218 461 A C 2.463 180.135 177.584 0.147 0.000 1.175 461 A CA 2.058 54.147 52.037 0.088 0.000 0.628 461 A CB -0.909 18.130 19.000 0.065 0.000 0.814 461 A HN 1.063 nan 8.150 nan 0.000 0.444 462 A N -0.564 122.337 122.820 0.134 0.000 1.930 462 A HA 0.053 4.372 4.320 -0.002 0.000 0.217 462 A C 2.062 179.745 177.584 0.164 0.000 1.175 462 A CA 2.323 54.448 52.037 0.146 0.000 0.627 462 A CB -0.340 18.719 19.000 0.099 0.000 0.815 462 A HN 1.264 nan 8.150 nan 0.000 0.443 463 S N -3.489 112.287 115.700 0.127 0.000 2.760 463 S HA 0.148 4.617 4.470 -0.002 0.000 0.263 463 S C 1.287 175.744 174.600 -0.238 0.000 1.007 463 S CA 0.531 58.695 58.200 -0.059 0.000 1.358 463 S CB -0.836 62.456 63.200 0.153 0.000 1.228 463 S HN 0.334 nan 8.310 nan 0.000 0.684 464 M N 2.662 122.091 119.600 -0.286 0.000 2.202 464 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 464 M C 1.959 177.964 176.300 -0.491 0.000 1.063 464 M CA 2.492 57.325 55.300 -0.778 0.000 1.097 464 M CB -0.383 31.751 32.600 -0.776 0.000 1.382 464 M HN 0.743 nan 8.290 nan 0.000 0.413 465 H N -1.365 117.585 119.070 -0.201 0.000 2.518 465 H HA -0.035 4.520 4.556 -0.002 0.000 0.289 465 H C 1.593 176.867 175.328 -0.090 0.000 1.051 465 H CA 1.243 57.214 56.048 -0.128 0.000 1.280 465 H CB -0.521 29.196 29.762 -0.074 0.000 1.380 465 H HN 0.434 nan 8.280 nan 0.000 0.566 466 R N 0.775 120.971 120.500 -0.507 0.000 2.200 466 R HA 0.123 4.462 4.340 -0.002 0.000 0.208 466 R C 0.017 176.244 176.300 -0.122 0.000 1.033 466 R CA 0.395 56.350 56.100 -0.242 0.000 1.000 466 R CB 0.364 30.521 30.300 -0.237 0.000 0.906 466 R HN 0.136 nan 8.270 nan 0.000 0.462 467 V N 1.191 121.000 119.914 -0.175 0.000 2.557 467 V HA 0.004 4.122 4.120 -0.002 0.000 0.301 467 V C 1.293 177.349 176.094 -0.063 0.000 1.026 467 V CA 0.909 63.143 62.300 -0.111 0.000 1.137 467 V CB 1.086 32.782 31.823 -0.212 0.000 0.917 467 V HN 0.454 nan 8.190 nan 0.000 0.484 468 G N 3.047 111.835 108.800 -0.020 0.000 3.596 468 G HA2 0.478 4.437 3.960 -0.002 0.000 0.274 468 G HA3 0.478 4.437 3.960 -0.002 0.000 0.274 468 G C 0.131 175.032 174.900 0.001 0.000 1.007 468 G CA 0.638 45.733 45.100 -0.008 0.000 0.825 468 G HN 0.963 nan 8.290 nan 0.000 0.508 469 S N -1.552 114.150 115.700 0.003 0.000 2.578 469 S HA 0.513 4.981 4.470 -0.002 0.000 0.272 469 S C -2.757 171.848 174.600 0.008 0.000 1.145 469 S CA -0.738 57.467 58.200 0.008 0.000 0.835 469 S CB 1.845 65.055 63.200 0.016 0.000 1.104 469 S HN -0.162 nan 8.310 nan 0.000 0.458 470 P HA -0.080 nan 4.420 nan 0.000 0.216 470 P C 1.085 178.392 177.300 0.010 0.000 1.150 470 P CA 1.352 64.447 63.100 -0.008 0.000 0.843 470 P CB -0.048 31.642 31.700 -0.017 0.000 0.787 471 N N -0.685 118.025 118.700 0.018 0.000 2.120 471 N HA -0.111 4.628 4.740 -0.002 0.000 0.188 471 N C 1.702 177.245 175.510 0.055 0.000 1.024 471 N CA 1.578 54.644 53.050 0.027 0.000 0.852 471 N CB -1.045 37.453 38.487 0.019 0.000 1.003 471 N HN 0.051 nan 8.380 nan 0.000 0.424 472 A N 0.737 123.593 122.820 0.061 0.000 1.930 472 A HA 0.064 4.383 4.320 -0.002 0.000 0.217 472 A C 2.322 180.001 177.584 0.158 0.000 1.175 472 A CA 1.778 53.875 52.037 0.099 0.000 0.627 472 A CB -0.767 18.276 19.000 0.072 0.000 0.815 472 A HN 0.306 nan 8.150 nan 0.000 0.443 473 A N -0.474 122.412 122.820 0.110 0.000 1.902 473 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 473 A C 2.216 179.935 177.584 0.225 0.000 1.181 473 A CA 1.764 53.885 52.037 0.140 0.000 0.623 473 A CB -0.945 18.079 19.000 0.041 0.000 0.818 473 A HN 0.380 nan 8.150 nan 0.000 0.443 474 V N 0.150 120.155 119.914 0.152 0.000 2.332 474 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 474 V C 2.559 178.803 176.094 0.251 0.000 1.055 474 V CA 2.083 64.481 62.300 0.162 0.000 1.038 474 V CB -0.746 31.122 31.823 0.074 0.000 0.651 474 V HN 0.575 nan 8.190 nan 0.000 0.450 475 L N -1.961 119.402 121.223 0.234 0.000 2.109 475 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 475 L C 2.285 179.378 176.870 0.372 0.000 1.086 475 L CA 1.734 56.766 54.840 0.320 0.000 0.760 475 L CB -0.548 41.644 42.059 0.221 0.000 0.910 475 L HN 0.481 nan 8.230 nan 0.000 0.437 476 W N 0.617 122.009 121.300 0.153 0.000 2.335 476 W HA -0.248 4.411 4.660 -0.002 0.000 0.311 476 W C 2.385 178.981 176.519 0.128 0.000 1.213 476 W CA 1.474 58.875 57.345 0.093 0.000 1.274 476 W CB -0.072 29.409 29.460 0.036 0.000 1.148 476 W HN -0.032 nan 8.180 nan 0.000 0.498 477 L N -0.144 121.353 121.223 0.457 0.000 2.093 477 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 477 L C 2.182 179.266 176.870 0.357 0.000 1.085 477 L CA 2.148 57.226 54.840 0.398 0.000 0.755 477 L CB -1.140 41.195 42.059 0.459 0.000 0.904 477 L HN 0.344 nan 8.230 nan 0.000 0.435 478 W N 1.005 122.417 121.300 0.186 0.000 2.355 478 W HA -0.257 4.402 4.660 -0.002 0.000 0.309 478 W C 2.776 179.218 176.519 -0.129 0.000 1.206 478 W CA 2.183 59.559 57.345 0.051 0.000 1.284 478 W CB -0.547 28.889 29.460 -0.040 0.000 1.145 478 W HN 0.256 nan 8.180 nan 0.000 0.502 479 S N -0.419 114.934 115.700 -0.578 0.000 2.383 479 S HA -0.163 4.306 4.470 -0.002 0.000 0.227 479 S C 1.869 176.085 174.600 -0.640 0.000 1.026 479 S CA 1.428 59.074 58.200 -0.924 0.000 0.981 479 S CB -0.951 61.861 63.200 -0.647 0.000 0.818 479 S HN 0.233 nan 8.310 nan 0.000 0.472 480 S N 0.947 116.288 115.700 -0.598 0.000 2.382 480 S HA -0.118 4.351 4.470 -0.002 0.000 0.228 480 S C 1.703 176.174 174.600 -0.214 0.000 1.027 480 S CA 1.284 59.160 58.200 -0.540 0.000 0.991 480 S CB -0.622 62.047 63.200 -0.886 0.000 0.823 480 S HN 0.808 nan 8.310 nan 0.000 0.469 481 H N 1.117 119.979 119.070 -0.348 0.000 2.389 481 H HA 0.011 4.566 4.556 -0.002 0.000 0.299 481 H C 1.911 176.952 175.328 -0.478 0.000 1.081 481 H CA 0.939 56.628 56.048 -0.599 0.000 1.345 481 H CB 0.098 29.325 29.762 -0.892 0.000 1.393 481 H HN 0.214 nan 8.280 nan 0.000 0.520 482 N N 0.584 119.033 118.700 -0.418 0.000 2.309 482 N HA -0.127 4.612 4.740 -0.002 0.000 0.182 482 N C 1.999 177.373 175.510 -0.227 0.000 1.018 482 N CA 0.657 53.478 53.050 -0.381 0.000 0.876 482 N CB -0.245 37.917 38.487 -0.543 0.000 0.972 482 N HN 0.400 nan 8.380 nan 0.000 0.434 483 R N 0.486 120.849 120.500 -0.229 0.000 2.092 483 R HA -0.008 4.331 4.340 -0.002 0.000 0.231 483 R C 1.842 178.098 176.300 -0.074 0.000 1.119 483 R CA 0.823 56.831 56.100 -0.154 0.000 0.970 483 R CB -0.021 30.168 30.300 -0.185 0.000 0.864 483 R HN -0.046 nan 8.270 nan 0.000 0.440 484 V N 1.466 121.374 119.914 -0.009 0.000 2.307 484 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 484 V C 1.792 177.927 176.094 0.068 0.000 1.045 484 V CA 1.765 64.121 62.300 0.094 0.000 1.024 484 V CB -0.600 31.389 31.823 0.278 0.000 0.651 484 V HN 0.403 nan 8.190 nan 0.000 0.449 485 N N 0.893 119.606 118.700 0.022 0.000 2.061 485 N HA -0.196 4.543 4.740 -0.002 0.000 0.193 485 N C 1.901 177.412 175.510 0.001 0.000 1.030 485 N CA 1.927 54.974 53.050 -0.005 0.000 0.856 485 N CB -0.613 37.821 38.487 -0.089 0.000 1.023 485 N HN 0.499 nan 8.380 nan 0.000 0.424 486 A N 1.052 123.859 122.820 -0.021 0.000 1.902 486 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 486 A C 2.255 179.834 177.584 -0.007 0.000 1.181 486 A CA 1.260 53.288 52.037 -0.015 0.000 0.623 486 A CB -0.487 18.494 19.000 -0.033 0.000 0.818 486 A HN 0.215 nan 8.150 nan 0.000 0.443 487 R N -0.537 119.955 120.500 -0.013 0.000 2.189 487 R HA 0.046 4.385 4.340 -0.002 0.000 0.223 487 R C 1.331 177.649 176.300 0.031 0.000 1.092 487 R CA 1.006 57.098 56.100 -0.013 0.000 0.989 487 R CB -0.204 30.053 30.300 -0.071 0.000 0.876 487 R HN 0.571 nan 8.270 nan 0.000 0.457 488 L N 0.152 121.407 121.223 0.053 0.000 2.554 488 L HA 0.275 4.614 4.340 -0.002 0.000 0.225 488 L C 0.779 177.680 176.870 0.051 0.000 1.104 488 L CA -0.332 54.553 54.840 0.074 0.000 0.866 488 L CB 0.070 42.194 42.059 0.107 0.000 1.047 488 L HN 0.010 nan 8.230 nan 0.000 0.468 489 A N 0.717 123.558 122.820 0.034 0.000 2.566 489 A HA 0.307 4.626 4.320 -0.002 0.000 0.245 489 A C 1.535 179.133 177.584 0.024 0.000 1.056 489 A CA 0.848 52.900 52.037 0.024 0.000 0.757 489 A CB -0.441 18.569 19.000 0.017 0.000 0.979 489 A HN 0.626 nan 8.150 nan 0.000 0.508 490 G N 1.071 109.882 108.800 0.018 0.000 2.175 490 G HA2 0.087 4.045 3.960 -0.002 0.000 0.265 490 G HA3 0.087 4.045 3.960 -0.002 0.000 0.265 490 G C 0.645 175.564 174.900 0.032 0.000 0.979 490 G CA 0.690 45.801 45.100 0.019 0.000 0.663 490 G HN 2.298 nan 8.290 nan 0.000 0.533 491 A N 0.464 123.309 122.820 0.041 0.000 2.477 491 A HA 0.621 4.940 4.320 -0.002 0.000 0.246 491 A C -0.046 177.580 177.584 0.070 0.000 1.078 491 A CA -0.082 51.990 52.037 0.059 0.000 0.770 491 A CB 0.413 19.457 19.000 0.075 0.000 1.011 491 A HN 0.112 nan 8.150 nan 0.000 0.494 492 P HA -0.214 nan 4.420 nan 0.000 0.218 492 P C 1.320 178.714 177.300 0.158 0.000 1.147 492 P CA 2.102 65.265 63.100 0.104 0.000 0.827 492 P CB 0.105 31.861 31.700 0.093 0.000 0.778 493 S N -2.298 113.497 115.700 0.158 0.000 2.593 493 S HA 0.011 4.480 4.470 -0.002 0.000 0.217 493 S C 0.721 175.429 174.600 0.180 0.000 0.966 493 S CA -0.306 58.036 58.200 0.236 0.000 0.914 493 S CB -0.693 62.624 63.200 0.195 0.000 0.776 493 S HN 0.201 nan 8.310 nan 0.000 0.523 494 E N 1.882 122.106 120.200 0.040 0.000 2.366 494 E HA 0.053 4.402 4.350 -0.002 0.000 0.266 494 E C -0.967 175.337 176.600 -0.493 0.000 1.051 494 E CA -0.539 55.783 56.400 -0.130 0.000 0.884 494 E CB 0.526 30.191 29.700 -0.058 0.000 1.006 494 E HN 0.123 nan 8.360 nan 0.000 0.417 495 D N 5.088 125.028 120.400 -0.766 0.000 2.344 495 D HA 0.081 4.720 4.640 -0.002 0.000 0.253 495 D C -1.832 174.220 176.300 -0.413 0.000 1.255 495 D CA -2.245 51.028 54.000 -1.211 0.000 0.894 495 D CB 1.268 41.613 40.800 -0.758 0.000 1.067 495 D HN 0.248 nan 8.370 nan 0.000 0.492 496 P HA -0.198 nan 4.420 nan 0.000 0.218 496 P C 0.905 178.145 177.300 -0.100 0.000 1.152 496 P CA 1.164 64.209 63.100 -0.092 0.000 0.857 496 P CB 0.301 32.005 31.700 0.007 0.000 0.787 497 Q N -2.353 117.380 119.800 -0.113 0.000 2.444 497 Q HA 0.107 4.446 4.340 -0.002 0.000 0.206 497 Q C -0.316 175.290 176.000 -0.656 0.000 0.948 497 Q CA 0.513 56.133 55.803 -0.304 0.000 0.946 497 Q CB -0.312 28.266 28.738 -0.267 0.000 1.027 497 Q HN 0.194 nan 8.270 nan 0.000 0.513 498 F N -0.126 119.771 119.950 -0.089 0.000 2.708 498 F HA 0.377 4.903 4.527 -0.002 0.000 0.344 498 F C -2.224 173.535 175.800 -0.068 0.000 1.447 498 F CA -2.481 55.481 58.000 -0.063 0.000 1.140 498 F CB 1.162 40.121 39.000 -0.068 0.000 1.657 498 F HN -0.136 nan 8.300 nan 0.000 0.598 499 P HA 0.010 nan 4.420 nan 0.000 0.266 499 P C -0.291 177.044 177.300 0.058 0.000 1.195 499 P CA -0.119 62.998 63.100 0.027 0.000 0.768 499 P CB 0.683 32.384 31.700 0.002 0.000 0.838 500 K N 2.329 122.753 120.400 0.040 0.000 2.349 500 K HA 0.310 4.629 4.320 -0.002 0.000 0.288 500 K C -0.198 176.429 176.600 0.045 0.000 1.058 500 K CA -0.082 56.229 56.287 0.039 0.000 0.953 500 K CB -0.198 32.317 32.500 0.026 0.000 0.997 500 K HN 0.279 nan 8.250 nan 0.000 0.477 501 V N -0.086 119.870 119.914 0.071 0.000 3.074 501 V HA 0.467 4.585 4.120 -0.002 0.000 0.314 501 V C -0.546 175.630 176.094 0.135 0.000 1.117 501 V CA -1.226 61.131 62.300 0.096 0.000 1.014 501 V CB 2.077 33.969 31.823 0.115 0.000 1.057 501 V HN 0.408 nan 8.190 nan 0.000 0.438 502 Q N 1.803 121.704 119.800 0.167 0.000 2.300 502 Q HA 0.200 4.538 4.340 -0.002 0.000 0.262 502 Q C -0.983 175.296 176.000 0.465 0.000 1.109 502 Q CA 0.516 56.485 55.803 0.278 0.000 0.905 502 Q CB 0.643 29.583 28.738 0.337 0.000 1.280 502 Q HN 0.874 nan 8.270 nan 0.000 0.426 503 W N 6.697 128.076 121.300 0.132 0.000 2.438 503 W HA 0.352 5.010 4.660 -0.002 0.000 0.324 503 W C -2.105 174.561 176.519 0.246 0.000 1.119 503 W CA -1.883 55.548 57.345 0.143 0.000 1.221 503 W CB 1.198 30.613 29.460 -0.074 0.000 1.253 503 W HN 0.389 nan 8.180 nan 0.000 0.555 504 P HA 0.212 nan 4.420 nan 0.000 0.284 504 P C -2.562 174.636 177.300 -0.170 0.000 1.253 504 P CA -1.474 61.009 63.100 -1.029 0.000 0.800 504 P CB 1.258 31.883 31.700 -1.792 0.000 0.961 505 P HA 0.186 nan 4.420 nan 0.000 0.272 505 P C 0.984 178.188 177.300 -0.159 0.000 1.240 505 P CA -0.165 62.898 63.100 -0.062 0.000 0.791 505 P CB 1.103 32.755 31.700 -0.080 0.000 0.978 506 R N 0.385 120.687 120.500 -0.329 0.000 2.105 506 R HA -0.182 4.157 4.340 -0.002 0.000 0.239 506 R C 1.918 178.094 176.300 -0.206 0.000 1.135 506 R CA 1.760 57.661 56.100 -0.331 0.000 0.967 506 R CB -0.434 29.601 30.300 -0.442 0.000 0.861 506 R HN 0.502 nan 8.270 nan 0.000 0.442 507 E N 0.408 120.501 120.200 -0.177 0.000 2.265 507 E HA -0.138 4.210 4.350 -0.002 0.000 0.196 507 E C 1.659 178.186 176.600 -0.121 0.000 0.996 507 E CA 0.729 57.054 56.400 -0.124 0.000 0.832 507 E CB -0.012 29.634 29.700 -0.090 0.000 0.756 507 E HN 0.314 nan 8.360 nan 0.000 0.491 508 L N -1.394 119.716 121.223 -0.188 0.000 2.316 508 L HA 0.208 4.547 4.340 -0.002 0.000 0.207 508 L C 0.034 176.732 176.870 -0.286 0.000 1.070 508 L CA 0.320 55.034 54.840 -0.211 0.000 0.820 508 L CB 0.700 42.562 42.059 -0.328 0.000 0.992 508 L HN 0.149 nan 8.230 nan 0.000 0.466 509 C N -1.218 117.836 119.300 -0.410 0.000 2.660 509 C HA 0.315 4.774 4.460 -0.002 0.000 0.336 509 C C 1.542 176.412 174.990 -0.201 0.000 1.058 509 C CA -0.562 58.204 59.018 -0.420 0.000 1.368 509 C CB 0.692 27.832 27.740 -0.999 0.000 1.884 509 C HN 0.416 nan 8.230 nan 0.000 0.454 510 S N 3.505 119.132 115.700 -0.122 0.000 2.371 510 S HA -0.020 4.449 4.470 -0.002 0.000 0.224 510 S C 2.054 176.631 174.600 -0.037 0.000 1.029 510 S CA 1.796 59.950 58.200 -0.076 0.000 0.978 510 S CB -0.018 63.138 63.200 -0.073 0.000 0.833 510 S HN 1.130 nan 8.310 nan 0.000 0.466 511 A N 0.191 122.984 122.820 -0.045 0.000 2.067 511 A HA -0.066 4.253 4.320 -0.002 0.000 0.219 511 A C 2.347 179.917 177.584 -0.024 0.000 1.158 511 A CA 1.396 53.417 52.037 -0.028 0.000 0.661 511 A CB -1.291 17.696 19.000 -0.022 0.000 0.801 511 A HN 0.714 nan 8.150 nan 0.000 0.452 512 C N -0.391 118.876 119.300 -0.055 0.000 2.411 512 C HA -0.032 4.427 4.460 -0.002 0.000 0.279 512 C C 1.180 176.151 174.990 -0.032 0.000 1.288 512 C CA -0.013 58.974 59.018 -0.051 0.000 1.764 512 C CB -1.330 26.325 27.740 -0.142 0.000 1.974 512 C HN 0.535 nan 8.230 nan 0.000 0.498 513 H N 0.702 119.722 119.070 -0.082 0.000 2.502 513 H HA 0.290 4.845 4.556 -0.002 0.000 0.338 513 H C -0.331 174.917 175.328 -0.134 0.000 1.155 513 H CA -0.328 55.597 56.048 -0.204 0.000 1.237 513 H CB 0.714 30.270 29.762 -0.343 0.000 1.534 513 H HN 0.324 nan 8.280 nan 0.000 0.523 514 N N 0.887 119.579 118.700 -0.013 0.000 2.458 514 N HA -0.024 4.715 4.740 -0.002 0.000 0.271 514 N C 1.195 176.679 175.510 -0.043 0.000 1.210 514 N CA -0.193 52.844 53.050 -0.022 0.000 0.978 514 N CB 1.563 40.038 38.487 -0.020 0.000 1.206 514 N HN 0.714 nan 8.380 nan 0.000 0.536 515 E N 0.192 120.365 120.200 -0.046 0.000 2.372 515 E HA 0.078 4.427 4.350 -0.002 0.000 0.201 515 E C -0.182 176.383 176.600 -0.059 0.000 0.938 515 E CA 0.583 56.946 56.400 -0.062 0.000 0.944 515 E CB 0.238 29.902 29.700 -0.059 0.000 0.937 515 E HN 0.350 nan 8.360 nan 0.000 0.495 516 R N 0.538 121.012 120.500 -0.044 0.000 2.560 516 R HA 0.365 4.704 4.340 -0.002 0.000 0.270 516 R C 0.568 176.843 176.300 -0.041 0.000 1.074 516 R CA -0.256 55.821 56.100 -0.039 0.000 1.140 516 R CB 0.724 31.007 30.300 -0.028 0.000 1.073 516 R HN 0.167 nan 8.270 nan 0.000 0.527 517 L N 1.671 122.871 121.223 -0.038 0.000 2.629 517 L HA 0.060 4.398 4.340 -0.002 0.000 0.230 517 L C 0.239 177.094 176.870 -0.025 0.000 1.151 517 L CA 0.243 55.061 54.840 -0.037 0.000 0.924 517 L CB -0.277 41.759 42.059 -0.038 0.000 1.137 517 L HN 0.700 nan 8.230 nan 0.000 0.457 518 D N -0.443 119.945 120.400 -0.020 0.000 2.538 518 D HA 0.171 4.810 4.640 -0.002 0.000 0.231 518 D C 0.119 176.415 176.300 -0.007 0.000 1.229 518 D CA -0.098 53.894 54.000 -0.012 0.000 0.828 518 D CB -0.005 40.789 40.800 -0.011 0.000 1.035 518 D HN 0.057 nan 8.370 nan 0.000 0.495 519 V N -3.983 115.926 119.914 -0.009 0.000 3.160 519 V HA 0.742 4.861 4.120 -0.002 0.000 0.310 519 V C -2.668 173.428 176.094 0.003 0.000 1.181 519 V CA -2.146 60.154 62.300 0.000 0.000 1.047 519 V CB 1.371 33.193 31.823 -0.002 0.000 1.068 519 V HN -0.158 nan 8.190 nan 0.000 0.441 520 P HA 0.169 nan 4.420 nan 0.000 0.268 520 P C 1.020 178.326 177.300 0.011 0.000 1.208 520 P CA 0.055 63.179 63.100 0.040 0.000 0.777 520 P CB 1.194 32.943 31.700 0.081 0.000 0.875 521 V N 0.110 120.017 119.914 -0.012 0.000 2.332 521 V HA -0.158 3.961 4.120 -0.002 0.000 0.248 521 V C 0.782 176.706 176.094 -0.282 0.000 1.055 521 V CA 1.514 63.708 62.300 -0.178 0.000 1.038 521 V CB -0.814 30.853 31.823 -0.259 0.000 0.651 521 V HN 0.575 nan 8.190 nan 0.000 0.450 522 W N -0.806 120.500 121.300 0.010 0.000 2.551 522 W HA 0.462 5.121 4.660 -0.002 0.000 0.330 522 W C -0.231 176.273 176.519 -0.025 0.000 1.063 522 W CA -0.751 56.575 57.345 -0.031 0.000 1.222 522 W CB 0.544 30.062 29.460 0.096 0.000 1.349 522 W HN -0.181 nan 8.180 nan 0.000 0.536 523 D N 2.104 122.616 120.400 0.187 0.000 2.411 523 D HA 0.090 4.729 4.640 -0.002 0.000 0.225 523 D C 0.958 177.292 176.300 0.057 0.000 1.156 523 D CA 0.018 54.071 54.000 0.088 0.000 0.874 523 D CB 1.497 42.318 40.800 0.035 0.000 1.034 523 D HN 0.215 nan 8.370 nan 0.000 0.502 524 V N 4.442 124.392 119.914 0.060 0.000 2.282 524 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 524 V C 2.189 178.246 176.094 -0.063 0.000 1.057 524 V CA 1.889 64.184 62.300 -0.008 0.000 1.032 524 V CB -0.447 31.399 31.823 0.039 0.000 0.645 524 V HN 0.575 nan 8.190 nan 0.000 0.447 525 E N 0.285 120.470 120.200 -0.025 0.000 2.077 525 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 525 E C 2.303 178.877 176.600 -0.044 0.000 0.989 525 E CA 1.315 57.697 56.400 -0.030 0.000 0.800 525 E CB -0.399 29.295 29.700 -0.009 0.000 0.746 525 E HN 0.612 nan 8.360 nan 0.000 0.452 526 A N 0.690 123.487 122.820 -0.038 0.000 1.930 526 A HA -0.142 4.176 4.320 -0.002 0.000 0.217 526 A C 2.317 179.860 177.584 -0.068 0.000 1.175 526 A CA 1.656 53.671 52.037 -0.036 0.000 0.627 526 A CB -0.689 18.297 19.000 -0.023 0.000 0.815 526 A HN 0.168 nan 8.150 nan 0.000 0.443 527 T N 0.096 114.556 114.554 -0.156 0.000 2.777 527 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 527 T C 1.819 176.345 174.700 -0.289 0.000 1.040 527 T CA 1.430 63.330 62.100 -0.334 0.000 1.141 527 T CB -0.323 68.110 68.868 -0.725 0.000 0.868 527 T HN 0.317 nan 8.240 nan 0.000 0.444 528 L N 2.042 123.126 121.223 -0.232 0.000 2.083 528 L HA -0.033 4.306 4.340 -0.002 0.000 0.209 528 L C 1.927 178.751 176.870 -0.078 0.000 1.083 528 L CA 1.628 56.376 54.840 -0.153 0.000 0.752 528 L CB -0.798 41.203 42.059 -0.096 0.000 0.899 528 L HN 0.105 nan 8.230 nan 0.000 0.433 529 N N -0.633 118.039 118.700 -0.047 0.000 2.084 529 N HA -0.239 4.500 4.740 -0.002 0.000 0.190 529 N C 1.857 177.363 175.510 -0.007 0.000 1.030 529 N CA 1.838 54.877 53.050 -0.020 0.000 0.849 529 N CB -0.633 37.852 38.487 -0.003 0.000 1.012 529 N HN 0.485 nan 8.380 nan 0.000 0.423 530 F N 2.100 121.972 119.950 -0.130 0.000 2.102 530 F HA -0.068 4.458 4.527 -0.002 0.000 0.298 530 F C 2.153 177.900 175.800 -0.087 0.000 1.105 530 F CA 1.067 58.989 58.000 -0.132 0.000 1.239 530 F CB -0.470 38.407 39.000 -0.204 0.000 0.991 530 F HN -0.083 nan 8.300 nan 0.000 0.474 531 L N 0.467 121.624 121.223 -0.110 0.000 2.013 531 L HA -0.289 4.050 4.340 -0.002 0.000 0.212 531 L C 2.503 179.351 176.870 -0.036 0.000 1.073 531 L CA 1.875 56.691 54.840 -0.038 0.000 0.753 531 L CB -0.821 41.256 42.059 0.030 0.000 0.890 531 L HN 0.146 nan 8.230 nan 0.000 0.432 532 K N -0.232 120.122 120.400 -0.076 0.000 2.147 532 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 532 K C 2.151 178.669 176.600 -0.137 0.000 1.049 532 K CA 1.283 57.526 56.287 -0.074 0.000 0.936 532 K CB -0.156 32.313 32.500 -0.051 0.000 0.722 532 K HN 0.316 nan 8.250 nan 0.000 0.446 533 A N 0.496 123.193 122.820 -0.206 0.000 1.930 533 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 533 A C 1.891 179.274 177.584 -0.334 0.000 1.176 533 A CA 1.237 53.141 52.037 -0.223 0.000 0.632 533 A CB -0.505 18.385 19.000 -0.185 0.000 0.819 533 A HN 0.320 nan 8.150 nan 0.000 0.445 534 H N -1.421 117.248 119.070 -0.667 0.000 2.333 534 H HA 0.037 4.592 4.556 -0.002 0.000 0.302 534 H C -0.018 174.843 175.328 -0.778 0.000 1.075 534 H CA 1.361 56.924 56.048 -0.809 0.000 1.348 534 H CB -0.164 28.849 29.762 -1.248 0.000 1.393 534 H HN 0.379 nan 8.280 nan 0.000 0.509 535 F N 1.600 121.266 119.950 -0.475 0.000 2.752 535 F HA 0.243 4.768 4.527 -0.002 0.000 0.332 535 F C 0.207 175.319 175.800 -1.147 0.000 1.188 535 F CA -0.221 57.192 58.000 -0.979 0.000 1.296 535 F CB -0.101 38.443 39.000 -0.760 0.000 1.526 535 F HN 0.080 nan 8.300 nan 0.000 0.576 536 S N -1.595 113.819 115.700 -0.476 0.000 2.542 536 S HA 0.519 4.988 4.470 -0.002 0.000 0.293 536 S C -2.214 172.538 174.600 0.254 0.000 1.089 536 S CA -1.727 56.439 58.200 -0.056 0.000 0.961 536 S CB 2.447 65.607 63.200 -0.068 0.000 1.062 536 S HN -0.093 nan 8.310 nan 0.000 0.483 537 P HA -0.106 nan 4.420 nan 0.000 0.217 537 P C 1.775 179.120 177.300 0.074 0.000 1.151 537 P CA 2.542 65.746 63.100 0.174 0.000 0.849 537 P CB -0.231 31.528 31.700 0.098 0.000 0.787 538 S N -1.130 114.593 115.700 0.038 0.000 2.447 538 S HA -0.157 4.312 4.470 -0.002 0.000 0.233 538 S C 1.851 176.427 174.600 -0.040 0.000 1.006 538 S CA 1.387 59.583 58.200 -0.006 0.000 0.957 538 S CB -1.135 62.056 63.200 -0.016 0.000 0.773 538 S HN 0.115 nan 8.310 nan 0.000 0.507 539 N N 0.349 119.014 118.700 -0.058 0.000 2.235 539 N HA 0.261 5.000 4.740 -0.002 0.000 0.209 539 N C -0.563 174.865 175.510 -0.137 0.000 1.122 539 N CA -0.172 52.797 53.050 -0.134 0.000 0.845 539 N CB -0.059 38.276 38.487 -0.253 0.000 1.004 539 N HN 0.440 nan 8.380 nan 0.000 0.499 540 I N 1.279 121.812 120.570 -0.062 0.000 2.331 540 I HA 0.260 4.429 4.170 -0.002 0.000 0.292 540 I C 0.001 176.059 176.117 -0.098 0.000 0.998 540 I CA -0.683 60.573 61.300 -0.074 0.000 1.267 540 I CB 1.528 39.510 38.000 -0.030 0.000 1.386 540 I HN -0.095 nan 8.210 nan 0.000 0.476 541 I N 7.087 127.556 120.570 -0.169 0.000 2.352 541 I HA 0.219 4.388 4.170 -0.002 0.000 0.290 541 I C 0.119 176.246 176.117 0.017 0.000 1.036 541 I CA -0.313 60.924 61.300 -0.104 0.000 1.336 541 I CB 0.656 38.531 38.000 -0.208 0.000 1.407 541 I HN 0.350 nan 8.210 nan 0.000 0.497 542 L N 5.680 126.921 121.223 0.030 0.000 2.439 542 L HA 0.297 4.636 4.340 -0.002 0.000 0.261 542 L C 0.415 177.329 176.870 0.073 0.000 1.153 542 L CA -0.684 54.185 54.840 0.049 0.000 0.808 542 L CB 0.445 42.520 42.059 0.027 0.000 1.126 542 L HN 0.521 nan 8.230 nan 0.000 0.460 543 D N 0.000 120.439 120.400 0.065 0.000 6.856 543 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 543 D CA 0.000 54.034 54.000 0.057 0.000 0.868 543 D CB 0.000 40.821 40.800 0.035 0.000 0.688 543 D HN 0.000 nan 8.370 nan 0.000 0.683