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 2xi9_1_B DATA FIRST_RESID 291 DATA SEQUENCE TSVLIRKYAI GDYSKLLEGA TLQLTGDXXX XXQARVFSSN DIGERIELSD DATA SEQUENCE GTYTLTELNS PAGYSIAEPI TFKVEAGKVY TIIDGKQIEN PNKEIVEPYS DATA SEQUENCE VEAYNDFEEF SVLTTQNYAK FYYAKNKNGS SQVVYCFNAD LKSPPDSEDG DATA SEQUENCE GKTXTPDFTT GEVKYTHIAG RDLFKYTVKP RDTDPDTFLK HIKKVIEKGY DATA SEQUENCE REKGQAIEYS GLTETQLRAA TQLAIYYFTD SAELDKDKLK DYHGFGDXND DATA SEQUENCE STLAVAKILV EYAQDSNPPQ LTDLDFFIPN NNKYQSLIGT QWHPEDLVDI DATA SEQUENCE IRXEDKKEVI PVTHN 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 291 T HA 0.000 nan 4.350 nan 0.000 0.228 291 T C 0.000 174.696 174.700 -0.007 0.000 1.109 291 T CA 0.000 62.110 62.100 0.017 0.000 1.349 291 T CB 0.000 68.888 68.868 0.034 0.000 0.612 292 S N 2.115 117.801 115.700 -0.022 0.000 2.505 292 S HA 0.575 5.045 4.470 -0.000 0.000 0.276 292 S C 0.519 175.083 174.600 -0.060 0.000 1.274 292 S CA -0.772 57.402 58.200 -0.042 0.000 1.053 292 S CB 0.557 63.732 63.200 -0.042 0.000 0.919 292 S HN 0.839 nan 8.310 nan 0.000 0.490 293 V N 2.067 121.934 119.914 -0.078 0.000 2.914 293 V HA 0.706 4.826 4.120 -0.000 0.000 0.314 293 V C -1.006 175.021 176.094 -0.112 0.000 1.084 293 V CA -1.108 61.127 62.300 -0.108 0.000 0.963 293 V CB 1.511 33.246 31.823 -0.148 0.000 1.025 293 V HN 0.733 nan 8.190 nan 0.000 0.432 294 L N 4.632 125.787 121.223 -0.112 0.000 2.325 294 L HA 0.567 4.906 4.340 -0.000 0.000 0.281 294 L C -0.688 176.126 176.870 -0.093 0.000 1.004 294 L CA -0.725 54.053 54.840 -0.104 0.000 0.823 294 L CB 1.784 43.794 42.059 -0.082 0.000 1.236 294 L HN 0.514 nan 8.230 nan 0.000 0.415 295 I N 3.772 124.292 120.570 -0.084 0.000 2.352 295 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 295 I C 0.232 176.363 176.117 0.023 0.000 1.036 295 I CA -0.036 61.262 61.300 -0.003 0.000 1.336 295 I CB 0.638 38.722 38.000 0.140 0.000 1.407 295 I HN 0.614 nan 8.210 nan 0.000 0.497 296 R N 4.108 124.637 120.500 0.048 0.000 2.621 296 R HA 0.512 4.852 4.340 -0.000 0.000 0.292 296 R C -0.704 175.640 176.300 0.073 0.000 0.969 296 R CA -1.065 55.050 56.100 0.026 0.000 0.887 296 R CB 2.699 33.021 30.300 0.037 0.000 1.180 296 R HN 0.337 nan 8.270 nan 0.000 0.450 297 K N 2.246 122.634 120.400 -0.021 0.000 2.206 297 K HA 0.370 4.689 4.320 -0.000 0.000 0.264 297 K C -1.610 174.943 176.600 -0.078 0.000 0.967 297 K CA -0.256 56.042 56.287 0.019 0.000 0.844 297 K CB 0.791 33.287 32.500 -0.007 0.000 1.099 297 K HN 0.373 nan 8.250 nan 0.000 0.441 298 Y N 0.806 121.149 120.300 0.072 0.000 2.602 298 Y HA 0.664 5.214 4.550 -0.001 0.000 0.342 298 Y C -0.279 175.648 175.900 0.044 0.000 1.029 298 Y CA -1.115 57.060 58.100 0.126 0.000 1.080 298 Y CB 2.328 40.967 38.460 0.298 0.000 1.284 298 Y HN 0.629 nan 8.280 nan 0.000 0.485 299 A N 2.239 125.176 122.820 0.195 0.000 2.276 299 A HA 0.582 4.901 4.320 -0.000 0.000 0.316 299 A C -0.494 177.119 177.584 0.049 0.000 1.229 299 A CA -0.641 51.458 52.037 0.103 0.000 0.851 299 A CB -0.077 18.994 19.000 0.118 0.000 1.165 299 A HN 0.726 nan 8.150 nan 0.000 0.513 300 I N 1.895 122.519 120.570 0.090 0.000 2.775 300 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 300 I C 1.586 177.602 176.117 -0.169 0.000 1.203 300 I CA 1.808 63.118 61.300 0.016 0.000 1.433 300 I CB 0.409 38.463 38.000 0.091 0.000 1.354 300 I HN 1.085 nan 8.210 nan 0.000 0.579 301 G N 4.172 112.754 108.800 -0.364 0.000 2.184 301 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.264 301 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.264 301 G C 0.008 174.696 174.900 -0.353 0.000 0.975 301 G CA 0.372 45.304 45.100 -0.278 0.000 0.642 301 G HN 0.757 nan 8.290 nan 0.000 0.536 302 D N -0.907 119.151 120.400 -0.571 0.000 2.328 302 D HA 0.453 5.093 4.640 -0.000 0.000 0.243 302 D C -0.071 176.098 176.300 -0.219 0.000 1.324 302 D CA -0.792 53.052 54.000 -0.260 0.000 0.966 302 D CB 0.045 40.807 40.800 -0.063 0.000 1.324 302 D HN 0.114 nan 8.370 nan 0.000 0.549 303 Y N 1.085 121.570 120.300 0.308 0.000 2.683 303 Y HA 0.112 4.662 4.550 -0.001 0.000 0.297 303 Y C 2.205 178.377 175.900 0.454 0.000 1.147 303 Y CA -0.135 58.237 58.100 0.454 0.000 1.274 303 Y CB 0.209 38.947 38.460 0.463 0.000 1.143 303 Y HN 0.302 nan 8.280 nan 0.000 0.527 304 S N 0.182 116.070 115.700 0.314 0.000 2.489 304 S HA 0.023 4.492 4.470 -0.000 0.000 0.228 304 S C 0.483 174.958 174.600 -0.208 0.000 0.995 304 S CA 0.025 58.278 58.200 0.088 0.000 0.934 304 S CB -0.329 62.875 63.200 0.007 0.000 0.771 304 S HN 0.511 nan 8.310 nan 0.000 0.522 305 K N -0.000 120.421 120.400 0.035 0.000 2.562 305 K HA 0.519 4.839 4.320 -0.000 0.000 0.267 305 K C -1.129 175.526 176.600 0.092 0.000 0.938 305 K CA -1.019 55.249 56.287 -0.032 0.000 0.840 305 K CB 0.804 33.242 32.500 -0.103 0.000 1.390 305 K HN 0.037 nan 8.250 nan 0.000 0.428 306 L N 1.688 122.925 121.223 0.023 0.000 2.452 306 L HA 0.246 4.586 4.340 -0.000 0.000 0.267 306 L C -0.113 176.688 176.870 -0.115 0.000 1.188 306 L CA -1.012 53.709 54.840 -0.199 0.000 0.821 306 L CB 0.309 42.225 42.059 -0.238 0.000 1.102 306 L HN 0.574 nan 8.230 nan 0.000 0.470 307 L N 2.355 123.489 121.223 -0.148 0.000 2.257 307 L HA 0.295 4.635 4.340 -0.000 0.000 0.290 307 L C -0.040 176.758 176.870 -0.120 0.000 1.044 307 L CA 0.171 54.923 54.840 -0.148 0.000 0.810 307 L CB 0.750 42.658 42.059 -0.251 0.000 1.193 307 L HN 0.496 nan 8.230 nan 0.000 0.425 308 E N 3.231 123.382 120.200 -0.082 0.000 2.280 308 E HA 0.594 4.944 4.350 -0.000 0.000 0.264 308 E C 0.687 177.261 176.600 -0.043 0.000 1.064 308 E CA -0.032 56.342 56.400 -0.045 0.000 0.900 308 E CB 0.948 30.635 29.700 -0.022 0.000 1.123 308 E HN 0.860 nan 8.360 nan 0.000 0.418 309 G N 0.372 109.162 108.800 -0.015 0.000 2.175 309 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 309 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 309 G C 0.215 175.105 174.900 -0.015 0.000 0.982 309 G CA -0.057 45.039 45.100 -0.006 0.000 0.641 309 G HN 0.725 nan 8.290 nan 0.000 0.527 310 A N 0.642 123.443 122.820 -0.032 0.000 2.366 310 A HA 0.660 4.980 4.320 -0.000 0.000 0.272 310 A C 0.636 178.187 177.584 -0.054 0.000 1.135 310 A CA 0.882 52.893 52.037 -0.042 0.000 0.804 310 A CB 0.386 19.353 19.000 -0.055 0.000 1.064 310 A HN 0.730 nan 8.150 nan 0.000 0.499 311 T N 4.456 118.970 114.554 -0.067 0.000 2.739 311 T HA 0.471 4.821 4.350 -0.000 0.000 0.298 311 T C -0.069 174.518 174.700 -0.189 0.000 0.929 311 T CA 0.228 62.260 62.100 -0.113 0.000 1.014 311 T CB -0.461 68.365 68.868 -0.070 0.000 0.914 311 T HN 0.432 nan 8.240 nan 0.000 0.509 312 L N 3.059 124.050 121.223 -0.386 0.000 2.330 312 L HA 0.632 4.971 4.340 -0.000 0.000 0.271 312 L C 0.061 176.573 176.870 -0.596 0.000 1.013 312 L CA -1.016 53.535 54.840 -0.482 0.000 0.816 312 L CB 1.854 43.563 42.059 -0.583 0.000 1.287 312 L HN 0.492 nan 8.230 nan 0.000 0.435 313 Q N 2.675 122.285 119.800 -0.315 0.000 2.304 313 Q HA 0.443 4.783 4.340 -0.000 0.000 0.270 313 Q C -1.959 174.020 176.000 -0.035 0.000 1.035 313 Q CA -0.813 54.891 55.803 -0.166 0.000 0.781 313 Q CB 2.633 31.323 28.738 -0.080 0.000 1.261 313 Q HN 0.566 nan 8.270 nan 0.000 0.444 314 L N 3.781 125.044 121.223 0.067 0.000 2.262 314 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 314 L C -0.885 176.074 176.870 0.149 0.000 1.035 314 L CA 0.303 55.244 54.840 0.169 0.000 0.820 314 L CB 1.656 43.880 42.059 0.275 0.000 1.204 314 L HN 0.642 nan 8.230 nan 0.000 0.424 315 T N 3.584 118.214 114.554 0.127 0.000 2.928 315 T HA 0.718 5.067 4.350 -0.000 0.000 0.284 315 T C 0.357 175.121 174.700 0.107 0.000 1.008 315 T CA 0.022 62.176 62.100 0.091 0.000 1.057 315 T CB 1.486 70.377 68.868 0.039 0.000 1.018 315 T HN 0.791 nan 8.240 nan 0.000 0.493 316 G N 0.870 109.693 108.800 0.038 0.000 2.702 316 G HA2 0.572 4.532 3.960 -0.000 0.000 0.254 316 G HA3 0.572 4.532 3.960 -0.000 0.000 0.254 316 G C -0.691 174.099 174.900 -0.184 0.000 1.380 316 G CA -0.723 44.301 45.100 -0.126 0.000 1.042 316 G HN 0.748 nan 8.290 nan 0.000 0.557 324 A N 2.405 125.271 122.820 0.076 0.000 2.561 324 A HA 0.290 4.610 4.320 -0.000 0.000 0.234 324 A C 0.040 177.679 177.584 0.091 0.000 1.055 324 A CA 0.735 52.821 52.037 0.082 0.000 0.756 324 A CB 0.305 19.338 19.000 0.055 0.000 0.986 324 A HN 0.591 nan 8.150 nan 0.000 0.505 325 R N 1.225 121.795 120.500 0.116 0.000 2.538 325 R HA 0.569 4.908 4.340 -0.000 0.000 0.292 325 R C -1.727 174.660 176.300 0.146 0.000 1.008 325 R CA -0.345 55.852 56.100 0.162 0.000 0.896 325 R CB 1.971 32.408 30.300 0.228 0.000 1.187 325 R HN 0.552 nan 8.270 nan 0.000 0.440 326 V N 5.628 125.615 119.914 0.121 0.000 2.604 326 V HA 0.703 4.823 4.120 -0.000 0.000 0.305 326 V C -0.729 175.432 176.094 0.112 0.000 1.043 326 V CA -0.615 61.683 62.300 -0.003 0.000 0.888 326 V CB 1.313 33.125 31.823 -0.018 0.000 0.995 326 V HN 0.733 nan 8.190 nan 0.000 0.429 327 F N 1.021 120.980 119.950 0.016 0.000 2.741 327 F HA 0.787 5.313 4.527 -0.001 0.000 0.313 327 F C -0.503 175.300 175.800 0.005 0.000 1.153 327 F CA -1.013 56.992 58.000 0.009 0.000 0.931 327 F CB 1.739 40.742 39.000 0.006 0.000 1.335 327 F HN 0.343 nan 8.300 nan 0.000 0.460 328 S N 1.133 116.994 115.700 0.268 0.000 2.462 328 S HA 0.561 5.031 4.470 -0.000 0.000 0.294 328 S C -0.416 174.335 174.600 0.251 0.000 1.144 328 S CA -0.276 58.013 58.200 0.149 0.000 1.088 328 S CB 0.576 63.828 63.200 0.087 0.000 1.009 328 S HN 1.108 nan 8.310 nan 0.000 0.484 329 S N 4.230 120.027 115.700 0.162 0.000 2.562 329 S HA 0.315 4.784 4.470 -0.000 0.000 0.281 329 S C 0.058 174.698 174.600 0.067 0.000 1.333 329 S CA -0.584 57.706 58.200 0.150 0.000 1.052 329 S CB 0.138 63.379 63.200 0.068 0.000 0.884 329 S HN 0.880 nan 8.310 nan 0.000 0.506 330 N N 0.335 119.058 118.700 0.038 0.000 3.100 330 N HA 0.347 5.087 4.740 -0.000 0.000 0.344 330 N C -0.102 175.395 175.510 -0.021 0.000 1.413 330 N CA -0.538 52.514 53.050 0.005 0.000 0.752 330 N CB -0.035 38.451 38.487 -0.001 0.000 1.519 330 N HN 0.582 nan 8.380 nan 0.000 0.620 331 D N -1.170 119.220 120.400 -0.016 0.000 2.348 331 D HA 0.011 4.650 4.640 -0.000 0.000 0.211 331 D C 1.362 177.661 176.300 -0.002 0.000 0.998 331 D CA 0.520 54.515 54.000 -0.008 0.000 0.873 331 D CB -0.183 40.622 40.800 0.007 0.000 0.925 331 D HN 0.730 nan 8.370 nan 0.000 0.524 332 I N -4.466 116.091 120.570 -0.022 0.000 4.471 332 I HA 0.513 4.683 4.170 -0.000 0.000 0.326 332 I C 0.821 176.904 176.117 -0.058 0.000 1.300 332 I CA 0.035 61.317 61.300 -0.030 0.000 1.237 332 I CB 0.894 38.881 38.000 -0.022 0.000 1.195 332 I HN 0.059 nan 8.210 nan 0.000 0.427 333 G N 2.152 110.913 108.800 -0.065 0.000 2.539 333 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 333 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 333 G C -1.377 173.448 174.900 -0.124 0.000 1.258 333 G CA -0.671 44.382 45.100 -0.079 0.000 0.846 333 G HN 0.344 nan 8.290 nan 0.000 0.647 334 E N -0.007 120.078 120.200 -0.191 0.000 2.081 334 E HA 0.563 4.913 4.350 -0.000 0.000 0.276 334 E C 0.498 176.930 176.600 -0.279 0.000 0.950 334 E CA -0.678 55.510 56.400 -0.353 0.000 0.776 334 E CB 0.669 29.869 29.700 -0.833 0.000 1.094 334 E HN 0.633 nan 8.360 nan 0.000 0.402 335 R N 4.819 125.193 120.500 -0.211 0.000 2.265 335 R HA 0.455 4.795 4.340 -0.000 0.000 0.314 335 R C -0.621 175.590 176.300 -0.148 0.000 1.053 335 R CA -0.193 55.817 56.100 -0.150 0.000 0.931 335 R CB 0.400 30.636 30.300 -0.107 0.000 1.024 335 R HN 0.585 nan 8.270 nan 0.000 0.457 336 I N 3.246 123.743 120.570 -0.122 0.000 2.569 336 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 336 I C -0.863 175.210 176.117 -0.073 0.000 1.088 336 I CA -1.069 60.171 61.300 -0.099 0.000 1.047 336 I CB 2.165 40.102 38.000 -0.104 0.000 1.237 336 I HN 0.598 nan 8.210 nan 0.000 0.421 337 E N 6.636 126.805 120.200 -0.051 0.000 2.167 337 E HA 0.546 4.895 4.350 -0.000 0.000 0.284 337 E C -1.838 174.748 176.600 -0.023 0.000 1.016 337 E CA -0.245 56.137 56.400 -0.031 0.000 0.817 337 E CB 1.032 30.722 29.700 -0.017 0.000 1.080 337 E HN 0.343 nan 8.360 nan 0.000 0.397 338 L N 4.063 125.277 121.223 -0.016 0.000 2.385 338 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 338 L C -0.228 176.695 176.870 0.088 0.000 0.990 338 L CA -0.488 54.351 54.840 -0.002 0.000 0.821 338 L CB 1.649 43.622 42.059 -0.143 0.000 1.279 338 L HN 0.796 nan 8.230 nan 0.000 0.412 339 S N 0.763 116.551 115.700 0.146 0.000 2.634 339 S HA 0.436 4.906 4.470 -0.000 0.000 0.261 339 S C -0.333 174.400 174.600 0.221 0.000 1.271 339 S CA -0.910 57.379 58.200 0.149 0.000 0.985 339 S CB 0.655 63.923 63.200 0.114 0.000 0.968 339 S HN 0.514 nan 8.310 nan 0.000 0.568 340 D N 0.603 121.095 120.400 0.152 0.000 2.414 340 D HA 0.587 5.226 4.640 -0.000 0.000 0.242 340 D C 0.602 176.955 176.300 0.089 0.000 1.129 340 D CA 0.847 54.936 54.000 0.148 0.000 0.885 340 D CB 0.637 41.496 40.800 0.098 0.000 1.198 340 D HN 0.968 nan 8.370 nan 0.000 0.437 341 G N 0.208 109.035 108.800 0.045 0.000 2.352 341 G HA2 0.231 4.191 3.960 -0.000 0.000 0.302 341 G HA3 0.231 4.191 3.960 -0.000 0.000 0.302 341 G C -1.116 173.588 174.900 -0.328 0.000 1.370 341 G CA -0.901 44.083 45.100 -0.193 0.000 0.918 341 G HN 0.361 nan 8.290 nan 0.000 0.610 342 T N 0.800 115.084 114.554 -0.451 0.000 2.837 342 T HA 0.681 5.031 4.350 -0.000 0.000 0.285 342 T C -0.955 173.328 174.700 -0.695 0.000 0.984 342 T CA 0.215 62.078 62.100 -0.396 0.000 1.049 342 T CB 0.745 69.482 68.868 -0.219 0.000 0.947 342 T HN 0.396 nan 8.240 nan 0.000 0.472 343 Y N 0.273 120.269 120.300 -0.508 0.000 2.570 343 Y HA 0.597 5.147 4.550 -0.000 0.000 0.345 343 Y C 0.550 176.140 175.900 -0.517 0.000 1.014 343 Y CA -1.080 56.669 58.100 -0.586 0.000 1.063 343 Y CB 2.183 40.127 38.460 -0.861 0.000 1.272 343 Y HN 0.448 nan 8.280 nan 0.000 0.477 344 T N 2.949 117.464 114.554 -0.066 0.000 2.879 344 T HA 0.419 4.769 4.350 -0.000 0.000 0.290 344 T C -1.630 173.154 174.700 0.141 0.000 0.993 344 T CA -0.510 61.612 62.100 0.037 0.000 0.975 344 T CB 1.134 70.014 68.868 0.020 0.000 0.981 344 T HN 0.384 nan 8.240 nan 0.000 0.439 345 L N 3.820 125.178 121.223 0.226 0.000 2.282 345 L HA 0.695 5.035 4.340 -0.000 0.000 0.288 345 L C -0.396 176.538 176.870 0.106 0.000 1.033 345 L CA 0.274 55.234 54.840 0.201 0.000 0.807 345 L CB 1.164 43.389 42.059 0.277 0.000 1.209 345 L HN 0.634 nan 8.230 nan 0.000 0.423 346 T N 3.761 118.342 114.554 0.044 0.000 2.841 346 T HA 0.302 4.652 4.350 -0.000 0.000 0.283 346 T C -0.738 173.947 174.700 -0.024 0.000 1.000 346 T CA -0.491 61.619 62.100 0.017 0.000 0.977 346 T CB 1.471 70.346 68.868 0.011 0.000 0.979 346 T HN 0.588 nan 8.240 nan 0.000 0.446 347 E N 2.694 122.886 120.200 -0.012 0.000 2.052 347 E HA 0.184 4.534 4.350 -0.000 0.000 0.283 347 E C 0.355 176.939 176.600 -0.027 0.000 1.071 347 E CA -0.499 55.883 56.400 -0.030 0.000 0.851 347 E CB 0.284 29.982 29.700 -0.005 0.000 1.066 347 E HN 0.336 nan 8.360 nan 0.000 0.396 348 L N 3.874 125.068 121.223 -0.049 0.000 2.027 348 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 348 L C -0.044 176.814 176.870 -0.021 0.000 1.074 348 L CA 1.397 56.216 54.840 -0.035 0.000 0.745 348 L CB -0.461 41.567 42.059 -0.050 0.000 0.898 348 L HN 0.496 nan 8.230 nan 0.000 0.433 349 N N -2.141 116.545 118.700 -0.024 0.000 2.397 349 N HA 0.357 5.096 4.740 -0.000 0.000 0.291 349 N C -0.787 174.723 175.510 0.001 0.000 1.065 349 N CA -0.366 52.681 53.050 -0.006 0.000 0.884 349 N CB 1.633 40.117 38.487 -0.005 0.000 1.551 349 N HN -0.028 nan 8.380 nan 0.000 0.487 350 S N 0.851 116.565 115.700 0.025 0.000 2.603 350 S HA 0.593 5.063 4.470 -0.000 0.000 0.268 350 S C -2.386 172.251 174.600 0.061 0.000 1.317 350 S CA -0.947 57.280 58.200 0.045 0.000 1.012 350 S CB 0.700 63.957 63.200 0.095 0.000 0.926 350 S HN 0.259 nan 8.310 nan 0.000 0.539 351 P HA 0.300 nan 4.420 nan 0.000 0.273 351 P C -0.644 176.782 177.300 0.209 0.000 1.250 351 P CA -0.427 62.734 63.100 0.102 0.000 0.793 351 P CB 0.084 31.802 31.700 0.031 0.000 1.011 352 A N 1.249 124.165 122.820 0.161 0.000 2.548 352 A HA 0.396 4.716 4.320 -0.000 0.000 0.247 352 A C 1.357 179.021 177.584 0.133 0.000 1.067 352 A CA 0.743 52.852 52.037 0.121 0.000 0.757 352 A CB -1.692 17.352 19.000 0.073 0.000 0.996 352 A HN 0.905 nan 8.150 nan 0.000 0.504 353 G N 0.930 109.741 108.800 0.018 0.000 2.137 353 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.237 353 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.237 353 G C -0.308 174.340 174.900 -0.421 0.000 1.002 353 G CA 0.632 45.628 45.100 -0.174 0.000 0.702 353 G HN 0.954 nan 8.290 nan 0.000 0.515 354 Y N 0.048 120.352 120.300 0.006 0.000 2.512 354 Y HA 0.645 5.195 4.550 -0.001 0.000 0.348 354 Y C 0.649 176.555 175.900 0.011 0.000 0.990 354 Y CA -0.576 57.531 58.100 0.011 0.000 1.033 354 Y CB 2.036 40.506 38.460 0.016 0.000 1.259 354 Y HN 0.154 nan 8.280 nan 0.000 0.461 355 S N 2.334 118.134 115.700 0.167 0.000 2.617 355 S HA 0.461 4.931 4.470 -0.000 0.000 0.269 355 S C -0.112 174.553 174.600 0.108 0.000 1.292 355 S CA -0.697 57.564 58.200 0.101 0.000 1.010 355 S CB 0.521 63.765 63.200 0.072 0.000 0.944 355 S HN 0.420 nan 8.310 nan 0.000 0.536 356 I N 2.177 122.789 120.570 0.070 0.000 2.533 356 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 356 I C 0.793 176.943 176.117 0.055 0.000 1.109 356 I CA -0.314 61.019 61.300 0.055 0.000 1.412 356 I CB 0.475 38.497 38.000 0.036 0.000 1.396 356 I HN 0.662 nan 8.210 nan 0.000 0.543 357 A N 7.068 129.921 122.820 0.055 0.000 2.332 357 A HA 0.235 4.555 4.320 -0.000 0.000 0.258 357 A C 0.257 177.870 177.584 0.048 0.000 1.087 357 A CA -0.523 51.548 52.037 0.057 0.000 0.802 357 A CB 0.318 19.356 19.000 0.063 0.000 1.042 357 A HN 0.670 nan 8.150 nan 0.000 0.489 358 E N 0.898 121.127 120.200 0.049 0.000 2.415 358 E HA 0.191 4.541 4.350 -0.000 0.000 0.262 358 E C -2.086 174.547 176.600 0.055 0.000 1.038 358 E CA -1.023 55.404 56.400 0.046 0.000 0.921 358 E CB 0.047 29.773 29.700 0.044 0.000 0.950 358 E HN 0.368 nan 8.360 nan 0.000 0.438 359 P HA 0.129 nan 4.420 nan 0.000 0.271 359 P C -0.356 176.998 177.300 0.091 0.000 1.218 359 P CA 0.072 63.212 63.100 0.067 0.000 0.780 359 P CB 0.547 32.279 31.700 0.054 0.000 0.901 360 I N 2.028 122.677 120.570 0.132 0.000 2.354 360 I HA 0.203 4.372 4.170 -0.000 0.000 0.292 360 I C 0.157 176.421 176.117 0.245 0.000 0.989 360 I CA -0.183 61.224 61.300 0.180 0.000 1.188 360 I CB 1.473 39.590 38.000 0.194 0.000 1.342 360 I HN 0.216 nan 8.210 nan 0.000 0.457 361 T N 7.489 122.167 114.554 0.207 0.000 2.794 361 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 361 T C -0.459 174.415 174.700 0.291 0.000 0.987 361 T CA -0.327 61.874 62.100 0.168 0.000 0.993 361 T CB 0.766 69.680 68.868 0.076 0.000 0.939 361 T HN 0.425 nan 8.240 nan 0.000 0.449 362 F N 0.222 120.252 119.950 0.134 0.000 2.626 362 F HA 0.840 5.367 4.527 0.000 0.000 0.311 362 F C -0.757 175.166 175.800 0.205 0.000 1.088 362 F CA -1.534 56.560 58.000 0.158 0.000 0.949 362 F CB 1.754 40.838 39.000 0.140 0.000 1.322 362 F HN 0.362 nan 8.300 nan 0.000 0.461 363 K N 1.980 122.597 120.400 0.361 0.000 2.270 363 K HA 0.743 5.063 4.320 -0.000 0.000 0.255 363 K C -2.019 174.831 176.600 0.417 0.000 0.936 363 K CA -0.733 55.722 56.287 0.280 0.000 0.809 363 K CB 2.131 34.759 32.500 0.213 0.000 1.131 363 K HN 0.712 nan 8.250 nan 0.000 0.427 364 V N 3.527 123.663 119.914 0.370 0.000 2.435 364 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 364 V C -0.705 175.539 176.094 0.251 0.000 1.030 364 V CA -0.504 61.990 62.300 0.323 0.000 0.881 364 V CB 1.322 33.346 31.823 0.336 0.000 0.983 364 V HN 0.922 nan 8.190 nan 0.000 0.445 365 E N 3.699 124.041 120.200 0.237 0.000 2.565 365 E HA 0.526 4.876 4.350 -0.000 0.000 0.343 365 E C -0.167 176.538 176.600 0.175 0.000 0.968 365 E CA 0.178 56.702 56.400 0.207 0.000 0.773 365 E CB 1.155 31.008 29.700 0.254 0.000 1.513 365 E HN 1.201 nan 8.360 nan 0.000 0.384 366 A N 2.902 125.792 122.820 0.116 0.000 2.914 366 A HA -0.086 4.234 4.320 -0.000 0.000 0.280 366 A C 1.171 178.797 177.584 0.070 0.000 1.447 366 A CA 1.350 53.439 52.037 0.087 0.000 0.759 366 A CB -2.287 16.767 19.000 0.090 0.000 1.034 366 A HN 1.755 nan 8.150 nan 0.000 0.529 367 G N -1.921 106.914 108.800 0.059 0.000 2.179 367 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 367 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 367 G C 0.083 174.981 174.900 -0.002 0.000 0.977 367 G CA 1.183 46.301 45.100 0.029 0.000 0.641 367 G HN 1.293 nan 8.290 nan 0.000 0.533 368 K N -0.269 120.125 120.400 -0.010 0.000 2.208 368 K HA 0.724 5.044 4.320 -0.000 0.000 0.247 368 K C -0.549 175.916 176.600 -0.224 0.000 0.953 368 K CA -0.877 55.312 56.287 -0.165 0.000 0.837 368 K CB 3.003 35.361 32.500 -0.236 0.000 1.131 368 K HN 0.048 nan 8.250 nan 0.000 0.431 369 V N 2.470 122.164 119.914 -0.367 0.000 2.604 369 V HA 0.426 4.546 4.120 -0.000 0.000 0.305 369 V C -1.382 174.463 176.094 -0.415 0.000 1.043 369 V CA -0.881 61.295 62.300 -0.208 0.000 0.888 369 V CB 0.990 32.770 31.823 -0.071 0.000 0.995 369 V HN 0.611 nan 8.190 nan 0.000 0.429 370 Y N 1.093 121.478 120.300 0.142 0.000 2.442 370 Y HA 0.600 5.150 4.550 -0.000 0.000 0.344 370 Y C 0.577 176.573 175.900 0.160 0.000 0.976 370 Y CA -0.925 57.242 58.100 0.113 0.000 1.040 370 Y CB 2.225 40.739 38.460 0.090 0.000 1.228 370 Y HN 0.687 nan 8.280 nan 0.000 0.451 371 T N 1.017 115.726 114.554 0.258 0.000 2.837 371 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 371 T C -0.535 174.274 174.700 0.181 0.000 0.984 371 T CA -0.555 61.674 62.100 0.215 0.000 1.049 371 T CB 0.791 69.735 68.868 0.125 0.000 0.947 371 T HN 0.479 nan 8.240 nan 0.000 0.472 372 I N 3.037 123.705 120.570 0.162 0.000 2.418 372 I HA 0.629 4.799 4.170 -0.000 0.000 0.287 372 I C -1.017 175.147 176.117 0.078 0.000 1.008 372 I CA -0.977 60.385 61.300 0.103 0.000 1.104 372 I CB 1.728 39.779 38.000 0.085 0.000 1.264 372 I HN 0.555 nan 8.210 nan 0.000 0.438 373 I N 5.236 125.838 120.570 0.053 0.000 2.743 373 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 373 I C -0.969 175.162 176.117 0.023 0.000 1.343 373 I CA -0.119 61.205 61.300 0.040 0.000 1.038 373 I CB 1.755 39.782 38.000 0.044 0.000 1.311 373 I HN 0.577 nan 8.210 nan 0.000 0.426 374 D N 5.847 126.257 120.400 0.017 0.000 2.689 374 D HA -0.174 4.466 4.640 -0.000 0.000 0.237 374 D C 1.061 177.362 176.300 0.003 0.000 1.148 374 D CA 1.633 55.637 54.000 0.008 0.000 0.656 374 D CB -0.992 39.811 40.800 0.005 0.000 1.050 374 D HN 1.341 nan 8.370 nan 0.000 0.426 375 G N -0.175 108.627 108.800 0.002 0.000 2.168 375 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.257 375 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.257 375 G C 0.175 175.071 174.900 -0.006 0.000 0.997 375 G CA 0.924 46.022 45.100 -0.004 0.000 0.708 375 G HN 0.497 nan 8.290 nan 0.000 0.520 376 K N -0.026 120.375 120.400 0.002 0.000 2.376 376 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 376 K C -0.246 176.364 176.600 0.016 0.000 0.939 376 K CA -0.606 55.683 56.287 0.003 0.000 0.809 376 K CB 1.926 34.429 32.500 0.005 0.000 1.121 376 K HN 0.233 nan 8.250 nan 0.000 0.425 377 Q N 5.103 124.907 119.800 0.006 0.000 2.347 377 Q HA 0.420 4.760 4.340 -0.000 0.000 0.262 377 Q C -1.001 175.037 176.000 0.064 0.000 0.980 377 Q CA -0.693 55.124 55.803 0.024 0.000 0.867 377 Q CB 0.772 29.472 28.738 -0.063 0.000 1.242 377 Q HN 0.730 nan 8.270 nan 0.000 0.453 378 I N 0.200 120.853 120.570 0.139 0.000 2.646 378 I HA 0.544 4.714 4.170 -0.000 0.000 0.299 378 I C -0.387 175.887 176.117 0.263 0.000 1.036 378 I CA -1.042 60.354 61.300 0.160 0.000 1.074 378 I CB 1.954 40.002 38.000 0.079 0.000 1.258 378 I HN 0.616 nan 8.210 nan 0.000 0.430 379 E N 3.980 124.325 120.200 0.242 0.000 2.452 379 E HA -0.095 4.255 4.350 -0.000 0.000 0.261 379 E C -0.117 176.484 176.600 0.001 0.000 0.987 379 E CA -0.209 56.239 56.400 0.081 0.000 0.926 379 E CB 0.479 30.198 29.700 0.032 0.000 0.934 379 E HN 0.694 nan 8.360 nan 0.000 0.452 380 N N 5.657 124.309 118.700 -0.080 0.000 2.315 380 N HA -0.056 4.684 4.740 -0.000 0.000 0.270 380 N C -1.842 173.639 175.510 -0.049 0.000 1.329 380 N CA -1.236 51.778 53.050 -0.060 0.000 0.860 380 N CB 0.859 39.283 38.487 -0.104 0.000 1.095 380 N HN 0.347 nan 8.380 nan 0.000 0.487 381 P HA -0.007 nan 4.420 nan 0.000 0.236 381 P C -0.882 176.389 177.300 -0.049 0.000 1.177 381 P CA 0.678 63.754 63.100 -0.040 0.000 0.773 381 P CB 0.150 31.827 31.700 -0.038 0.000 0.878 382 N N 0.607 119.272 118.700 -0.058 0.000 2.527 382 N HA 0.323 5.062 4.740 -0.000 0.000 0.236 382 N C -0.551 174.922 175.510 -0.061 0.000 0.999 382 N CA -0.316 52.697 53.050 -0.063 0.000 0.935 382 N CB 0.673 39.120 38.487 -0.067 0.000 1.132 382 N HN -0.205 nan 8.380 nan 0.000 0.511 383 K N 1.710 122.077 120.400 -0.055 0.000 2.502 383 K HA 0.388 4.708 4.320 -0.000 0.000 0.254 383 K C -1.104 175.427 176.600 -0.115 0.000 0.947 383 K CA -0.399 55.848 56.287 -0.067 0.000 0.834 383 K CB 1.225 33.713 32.500 -0.019 0.000 1.112 383 K HN 0.439 nan 8.250 nan 0.000 0.427 384 E N 2.783 122.906 120.200 -0.128 0.000 2.408 384 E HA 0.397 4.746 4.350 -0.000 0.000 0.275 384 E C -0.325 176.180 176.600 -0.158 0.000 0.935 384 E CA -1.131 55.177 56.400 -0.153 0.000 0.775 384 E CB 1.868 31.527 29.700 -0.068 0.000 1.277 384 E HN 0.520 nan 8.360 nan 0.000 0.455 385 I N -1.197 119.274 120.570 -0.165 0.000 2.938 385 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 385 I C 1.019 177.095 176.117 -0.069 0.000 1.182 385 I CA -0.617 60.623 61.300 -0.101 0.000 1.388 385 I CB 0.406 38.387 38.000 -0.031 0.000 1.390 385 I HN 0.300 nan 8.210 nan 0.000 0.600 386 V N 2.282 122.166 119.914 -0.050 0.000 2.379 386 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 386 V C 1.382 177.455 176.094 -0.035 0.000 1.044 386 V CA 1.575 63.849 62.300 -0.044 0.000 1.036 386 V CB -0.798 31.003 31.823 -0.037 0.000 0.664 386 V HN 0.870 nan 8.190 nan 0.000 0.453 387 E N 2.072 122.262 120.200 -0.017 0.000 2.014 387 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 387 E C -2.459 174.131 176.600 -0.016 0.000 0.997 387 E CA -2.385 54.013 56.400 -0.003 0.000 0.804 387 E CB 1.176 30.889 29.700 0.022 0.000 1.090 387 E HN 0.317 nan 8.360 nan 0.000 0.401 388 P HA -0.064 nan 4.420 nan 0.000 0.272 388 P C -0.879 176.338 177.300 -0.137 0.000 1.230 388 P CA 0.056 63.005 63.100 -0.251 0.000 0.788 388 P CB 0.198 31.671 31.700 -0.379 0.000 0.949 389 Y N -0.746 119.627 120.300 0.123 0.000 3.037 389 Y HA -0.196 4.354 4.550 0.001 0.000 0.204 389 Y C 0.974 176.946 175.900 0.120 0.000 1.275 389 Y CA 1.099 59.263 58.100 0.107 0.000 1.066 389 Y CB -3.069 35.414 38.460 0.039 0.000 1.305 389 Y HN 0.484 nan 8.280 nan 0.000 0.499 390 S N -3.466 112.386 115.700 0.254 0.000 2.817 390 S HA 0.509 4.979 4.470 -0.000 0.000 0.262 390 S C -0.104 174.741 174.600 0.409 0.000 1.051 390 S CA 0.060 58.417 58.200 0.263 0.000 1.185 390 S CB 0.315 63.610 63.200 0.158 0.000 1.152 390 S HN 0.096 nan 8.310 nan 0.000 0.653 391 V N 2.184 122.348 119.914 0.416 0.000 2.483 391 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 391 V C -0.101 176.126 176.094 0.222 0.000 1.035 391 V CA -0.689 61.780 62.300 0.282 0.000 0.896 391 V CB 1.703 33.682 31.823 0.259 0.000 0.986 391 V HN 0.489 nan 8.190 nan 0.000 0.447 392 E N 2.639 122.663 120.200 -0.294 0.000 2.283 392 E HA 0.655 5.004 4.350 -0.000 0.000 0.278 392 E C -0.470 175.943 176.600 -0.312 0.000 1.027 392 E CA -0.331 55.739 56.400 -0.550 0.000 0.843 392 E CB 1.360 30.375 29.700 -1.143 0.000 1.062 392 E HN 0.867 nan 8.360 nan 0.000 0.401 393 A N 3.799 126.486 122.820 -0.222 0.000 2.423 393 A HA 0.687 5.007 4.320 -0.000 0.000 0.304 393 A C -1.717 175.863 177.584 -0.006 0.000 1.104 393 A CA -0.675 51.132 52.037 -0.383 0.000 0.757 393 A CB 0.843 19.234 19.000 -1.014 0.000 1.313 393 A HN 0.667 nan 8.150 nan 0.000 0.423 394 Y N -0.594 119.658 120.300 -0.081 0.000 2.597 394 Y HA 0.740 5.289 4.550 -0.002 0.000 0.340 394 Y C -0.950 175.061 175.900 0.185 0.000 1.097 394 Y CA -1.439 56.700 58.100 0.066 0.000 1.037 394 Y CB 1.291 39.782 38.460 0.052 0.000 1.305 394 Y HN 0.528 nan 8.280 nan 0.000 0.463 395 N N 1.962 120.889 118.700 0.379 0.000 2.444 395 N HA 0.158 4.898 4.740 -0.000 0.000 0.262 395 N C -1.674 174.136 175.510 0.501 0.000 0.974 395 N CA -0.418 52.884 53.050 0.420 0.000 0.933 395 N CB 1.054 39.805 38.487 0.440 0.000 1.137 395 N HN 0.800 nan 8.380 nan 0.000 0.498 396 D N 3.558 124.244 120.400 0.477 0.000 2.344 396 D HA 0.044 4.684 4.640 -0.000 0.000 0.253 396 D C -0.060 176.401 176.300 0.268 0.000 1.255 396 D CA -0.059 54.215 54.000 0.457 0.000 0.894 396 D CB -0.120 40.968 40.800 0.481 0.000 1.067 396 D HN 0.462 nan 8.370 nan 0.000 0.492 397 F N 1.931 122.021 119.950 0.233 0.000 2.727 397 F HA 0.136 4.665 4.527 0.002 0.000 0.302 397 F C 2.065 177.954 175.800 0.148 0.000 1.097 397 F CA -0.056 58.057 58.000 0.189 0.000 1.330 397 F CB 0.433 39.525 39.000 0.153 0.000 1.084 397 F HN 0.470 nan 8.300 nan 0.000 0.578 398 E N 0.796 121.132 120.200 0.226 0.000 2.140 398 E HA -0.119 4.230 4.350 -0.000 0.000 0.191 398 E C 0.601 177.258 176.600 0.094 0.000 0.973 398 E CA 0.076 56.561 56.400 0.141 0.000 0.829 398 E CB 0.113 29.859 29.700 0.075 0.000 0.781 398 E HN 0.367 nan 8.360 nan 0.000 0.466 399 E N 0.452 120.660 120.200 0.013 0.000 2.299 399 E HA -0.010 4.340 4.350 -0.000 0.000 0.272 399 E C -1.274 175.303 176.600 -0.038 0.000 1.043 399 E CA -0.187 56.130 56.400 -0.139 0.000 0.895 399 E CB 0.256 29.653 29.700 -0.505 0.000 1.011 399 E HN 0.025 nan 8.360 nan 0.000 0.432 400 F N 4.494 124.384 119.950 -0.100 0.000 2.402 400 F HA 0.459 4.984 4.527 -0.003 0.000 0.355 400 F C -0.906 174.890 175.800 -0.007 0.000 1.123 400 F CA -0.371 57.629 58.000 -0.001 0.000 1.021 400 F CB 1.507 40.525 39.000 0.029 0.000 1.160 400 F HN 0.363 nan 8.300 nan 0.000 0.451 401 S N 6.046 121.492 115.700 -0.423 0.000 2.562 401 S HA 0.551 5.020 4.470 -0.000 0.000 0.274 401 S C -1.155 173.278 174.600 -0.279 0.000 1.160 401 S CA -0.671 57.366 58.200 -0.272 0.000 0.933 401 S CB 0.899 64.063 63.200 -0.060 0.000 1.100 401 S HN 0.985 nan 8.310 nan 0.000 0.468 402 V N 4.574 124.314 119.914 -0.291 0.000 2.775 402 V HA 0.537 4.657 4.120 -0.000 0.000 0.299 402 V C 1.259 177.284 176.094 -0.116 0.000 1.062 402 V CA -0.227 61.950 62.300 -0.205 0.000 1.063 402 V CB 1.038 32.784 31.823 -0.129 0.000 0.994 402 V HN 0.920 nan 8.190 nan 0.000 0.483 403 L N 3.661 124.821 121.223 -0.104 0.000 2.013 403 L HA 0.143 4.483 4.340 -0.000 0.000 0.204 403 L C 2.046 178.867 176.870 -0.081 0.000 1.081 403 L CA 2.760 57.526 54.840 -0.123 0.000 0.751 403 L CB -0.599 41.403 42.059 -0.095 0.000 0.901 403 L HN 1.005 nan 8.230 nan 0.000 0.440 404 T N -2.713 111.812 114.554 -0.049 0.000 3.221 404 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 404 T C 1.314 176.006 174.700 -0.014 0.000 0.988 404 T CA 0.802 62.886 62.100 -0.027 0.000 1.163 404 T CB 0.088 68.949 68.868 -0.011 0.000 1.098 404 T HN 0.482 nan 8.240 nan 0.000 0.422 405 T N -0.562 113.988 114.554 -0.007 0.000 2.958 405 T HA 0.360 4.709 4.350 -0.000 0.000 0.256 405 T C 0.476 175.188 174.700 0.019 0.000 0.983 405 T CA -0.290 61.819 62.100 0.014 0.000 0.924 405 T CB 0.303 69.185 68.868 0.023 0.000 1.136 405 T HN 0.194 nan 8.240 nan 0.000 0.506 406 Q N 1.393 121.188 119.800 -0.009 0.000 2.351 406 Q HA 0.497 4.837 4.340 -0.000 0.000 0.273 406 Q C -1.007 174.935 176.000 -0.097 0.000 1.077 406 Q CA -1.158 54.639 55.803 -0.009 0.000 0.843 406 Q CB 1.301 30.040 28.738 0.000 0.000 1.367 406 Q HN 0.160 nan 8.270 nan 0.000 0.449 407 N N 0.696 119.311 118.700 -0.142 0.000 2.357 407 N HA -0.166 4.573 4.740 -0.000 0.000 0.257 407 N C 0.057 175.468 175.510 -0.164 0.000 1.250 407 N CA 0.586 53.463 53.050 -0.287 0.000 0.862 407 N CB 0.351 38.727 38.487 -0.186 0.000 1.066 407 N HN 0.620 nan 8.380 nan 0.000 0.468 408 Y N 4.927 125.032 120.300 -0.325 0.000 2.181 408 Y HA -0.133 4.418 4.550 0.003 0.000 0.288 408 Y C 1.727 177.295 175.900 -0.554 0.000 1.146 408 Y CA 2.147 59.956 58.100 -0.485 0.000 1.164 408 Y CB -0.653 37.386 38.460 -0.701 0.000 0.982 408 Y HN 0.740 nan 8.280 nan 0.000 0.515 409 A N -0.067 122.384 122.820 -0.614 0.000 2.816 409 A HA -0.314 4.005 4.320 -0.000 0.000 0.270 409 A C 0.965 178.034 177.584 -0.857 0.000 1.413 409 A CA 1.618 53.252 52.037 -0.671 0.000 0.866 409 A CB -2.184 16.571 19.000 -0.408 0.000 1.032 409 A HN 0.592 nan 8.150 nan 0.000 0.642 410 K N -0.979 118.547 120.400 -1.455 0.000 3.123 410 K HA 0.344 4.664 4.320 -0.000 0.000 0.209 410 K C -0.893 174.715 176.600 -1.654 0.000 1.132 410 K CA -0.284 55.032 56.287 -1.619 0.000 0.992 410 K CB 0.321 31.759 32.500 -1.770 0.000 0.773 410 K HN 0.356 nan 8.250 nan 0.000 0.458 411 F N 1.698 121.234 119.950 -0.691 0.000 2.515 411 F HA 0.212 4.738 4.527 -0.000 0.000 0.353 411 F C -0.041 175.504 175.800 -0.426 0.000 1.213 411 F CA -0.646 57.098 58.000 -0.427 0.000 1.194 411 F CB -0.246 38.704 39.000 -0.084 0.000 1.488 411 F HN 0.048 nan 8.300 nan 0.000 0.619 412 Y N 1.666 121.714 120.300 -0.420 0.000 2.334 412 Y HA 0.541 5.090 4.550 -0.002 0.000 0.328 412 Y C -0.436 174.942 175.900 -0.871 0.000 1.130 412 Y CA -1.815 55.998 58.100 -0.478 0.000 1.163 412 Y CB 0.556 38.799 38.460 -0.362 0.000 1.207 412 Y HN 0.338 nan 8.280 nan 0.000 0.471 413 Y N -0.168 119.832 120.300 -0.501 0.000 2.562 413 Y HA 0.737 5.286 4.550 -0.001 0.000 0.345 413 Y C -0.375 175.068 175.900 -0.761 0.000 1.045 413 Y CA -1.502 56.198 58.100 -0.667 0.000 1.028 413 Y CB 1.942 39.858 38.460 -0.906 0.000 1.297 413 Y HN 0.672 nan 8.280 nan 0.000 0.463 414 A N 2.019 124.542 122.820 -0.496 0.000 2.356 414 A HA 0.706 5.026 4.320 -0.000 0.000 0.323 414 A C -1.153 176.195 177.584 -0.392 0.000 1.119 414 A CA -1.115 50.510 52.037 -0.688 0.000 0.790 414 A CB 1.125 19.242 19.000 -1.472 0.000 1.273 414 A HN 0.651 nan 8.150 nan 0.000 0.452 415 K N 2.414 122.624 120.400 -0.316 0.000 2.258 415 K HA 0.191 4.511 4.320 -0.000 0.000 0.284 415 K C -0.495 175.968 176.600 -0.229 0.000 1.051 415 K CA -0.566 55.608 56.287 -0.188 0.000 0.923 415 K CB 0.668 33.076 32.500 -0.153 0.000 1.046 415 K HN 0.684 nan 8.250 nan 0.000 0.474 416 N N 2.322 120.883 118.700 -0.231 0.000 2.371 416 N HA -0.044 4.696 4.740 -0.000 0.000 0.243 416 N C 1.055 176.452 175.510 -0.188 0.000 1.287 416 N CA -0.005 52.855 53.050 -0.318 0.000 0.911 416 N CB 0.702 38.899 38.487 -0.485 0.000 1.142 416 N HN 0.497 nan 8.380 nan 0.000 0.451 417 K N 0.807 121.108 120.400 -0.165 0.000 2.074 417 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 417 K C 0.921 177.491 176.600 -0.050 0.000 1.048 417 K CA 1.671 57.920 56.287 -0.064 0.000 0.926 417 K CB -0.083 32.402 32.500 -0.024 0.000 0.713 417 K HN 0.585 nan 8.250 nan 0.000 0.444 418 N N -0.695 117.970 118.700 -0.058 0.000 2.449 418 N HA 0.008 4.747 4.740 -0.000 0.000 0.191 418 N C 0.844 176.331 175.510 -0.039 0.000 1.161 418 N CA 1.049 54.080 53.050 -0.032 0.000 0.863 418 N CB 0.395 38.875 38.487 -0.011 0.000 0.980 418 N HN 0.390 nan 8.380 nan 0.000 0.458 419 G N -0.793 107.972 108.800 -0.060 0.000 2.175 419 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.244 419 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.244 419 G C 0.195 175.057 174.900 -0.063 0.000 0.982 419 G CA 0.392 45.455 45.100 -0.062 0.000 0.641 419 G HN 0.863 nan 8.290 nan 0.000 0.527 420 S N -0.452 115.213 115.700 -0.058 0.000 2.608 420 S HA 0.749 5.219 4.470 -0.000 0.000 0.261 420 S C 0.307 174.873 174.600 -0.056 0.000 1.314 420 S CA 0.603 58.776 58.200 -0.045 0.000 0.992 420 S CB 1.881 65.073 63.200 -0.014 0.000 0.935 420 S HN 0.823 nan 8.310 nan 0.000 0.564 421 S N 0.822 116.505 115.700 -0.029 0.000 2.566 421 S HA 0.569 5.039 4.470 -0.000 0.000 0.298 421 S C -0.902 173.726 174.600 0.046 0.000 1.083 421 S CA -0.890 57.305 58.200 -0.008 0.000 0.978 421 S CB 1.506 64.694 63.200 -0.019 0.000 1.073 421 S HN 0.836 nan 8.310 nan 0.000 0.491 422 Q N 0.567 120.402 119.800 0.058 0.000 2.375 422 Q HA 0.678 5.018 4.340 -0.000 0.000 0.271 422 Q C -1.283 174.761 176.000 0.075 0.000 1.074 422 Q CA -0.924 54.934 55.803 0.092 0.000 0.808 422 Q CB 1.079 29.868 28.738 0.084 0.000 1.327 422 Q HN 0.358 nan 8.270 nan 0.000 0.441 423 V N 2.787 122.711 119.914 0.016 0.000 2.617 423 V HA 0.165 4.284 4.120 -0.000 0.000 0.304 423 V C 0.526 176.433 176.094 -0.312 0.000 1.040 423 V CA 0.216 62.333 62.300 -0.304 0.000 1.149 423 V CB 0.386 32.080 31.823 -0.214 0.000 0.914 423 V HN 0.649 nan 8.190 nan 0.000 0.487 424 V N 3.248 122.873 119.914 -0.482 0.000 3.102 424 V HA 0.748 4.867 4.120 -0.000 0.000 0.312 424 V C -1.458 174.335 176.094 -0.501 0.000 1.135 424 V CA -1.037 61.062 62.300 -0.334 0.000 1.022 424 V CB 2.226 33.907 31.823 -0.238 0.000 1.056 424 V HN 0.568 nan 8.190 nan 0.000 0.436 425 Y N 0.484 120.854 120.300 0.117 0.000 2.446 425 Y HA 0.636 5.185 4.550 -0.001 0.000 0.345 425 Y C 0.522 176.548 175.900 0.210 0.000 0.984 425 Y CA -0.600 57.612 58.100 0.187 0.000 1.058 425 Y CB 1.628 40.179 38.460 0.151 0.000 1.220 425 Y HN 1.098 nan 8.280 nan 0.000 0.455 426 C N 3.977 123.517 119.300 0.399 0.000 2.634 426 C HA 0.046 4.506 4.460 -0.000 0.000 0.418 426 C C 1.404 176.690 174.990 0.494 0.000 1.373 426 C CA 0.088 59.296 59.018 0.316 0.000 1.756 426 C CB -1.184 26.767 27.740 0.352 0.000 2.589 426 C HN 0.893 nan 8.230 nan 0.000 0.602 427 F N 3.548 123.667 119.950 0.283 0.000 2.749 427 F HA 0.317 4.843 4.527 -0.001 0.000 0.300 427 F C 0.683 176.708 175.800 0.374 0.000 1.103 427 F CA 0.168 58.391 58.000 0.373 0.000 1.342 427 F CB -0.066 39.174 39.000 0.400 0.000 1.098 427 F HN 0.697 nan 8.300 nan 0.000 0.586 428 N N -0.603 118.325 118.700 0.380 0.000 2.640 428 N HA 0.357 5.097 4.740 -0.000 0.000 0.262 428 N C 0.541 176.057 175.510 0.010 0.000 1.174 428 N CA 0.119 53.275 53.050 0.177 0.000 0.791 428 N CB 1.419 40.021 38.487 0.193 0.000 1.279 428 N HN -0.014 nan 8.380 nan 0.000 0.535 429 A N 0.915 123.567 122.820 -0.281 0.000 1.978 429 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 429 A C 1.397 178.619 177.584 -0.604 0.000 1.170 429 A CA 1.394 52.926 52.037 -0.841 0.000 0.636 429 A CB -0.066 18.121 19.000 -1.356 0.000 0.810 429 A HN 0.546 nan 8.150 nan 0.000 0.448 430 D N -0.828 119.420 120.400 -0.254 0.000 2.340 430 D HA 0.200 4.840 4.640 -0.000 0.000 0.220 430 D C 0.600 176.868 176.300 -0.053 0.000 1.039 430 D CA 0.240 54.188 54.000 -0.086 0.000 0.866 430 D CB 0.148 40.938 40.800 -0.017 0.000 0.913 430 D HN 0.395 nan 8.370 nan 0.000 0.523 431 L N 0.225 121.412 121.223 -0.061 0.000 2.397 431 L HA 0.338 4.678 4.340 -0.000 0.000 0.266 431 L C 0.676 177.473 176.870 -0.122 0.000 1.040 431 L CA -0.936 53.870 54.840 -0.057 0.000 0.800 431 L CB 1.129 43.197 42.059 0.016 0.000 1.324 431 L HN -0.427 nan 8.230 nan 0.000 0.469 432 K N 0.396 120.640 120.400 -0.261 0.000 2.298 432 K HA 0.209 4.529 4.320 -0.000 0.000 0.280 432 K C -0.109 176.346 176.600 -0.243 0.000 1.032 432 K CA -0.354 55.691 56.287 -0.403 0.000 0.958 432 K CB 1.070 32.984 32.500 -0.977 0.000 0.978 432 K HN 0.642 nan 8.250 nan 0.000 0.472 433 S N 2.821 118.430 115.700 -0.152 0.000 2.600 433 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 433 S C -2.297 172.336 174.600 0.056 0.000 1.325 433 S CA -1.421 56.667 58.200 -0.186 0.000 1.002 433 S CB 0.193 63.259 63.200 -0.223 0.000 0.921 433 S HN 0.339 nan 8.310 nan 0.000 0.554 434 P HA 0.228 nan 4.420 nan 0.000 0.268 434 P C -2.574 174.891 177.300 0.275 0.000 1.208 434 P CA -1.135 62.089 63.100 0.206 0.000 0.777 434 P CB -1.096 30.580 31.700 -0.041 0.000 0.875 435 P HA -0.050 nan 4.420 nan 0.000 0.261 435 P C -0.350 177.129 177.300 0.298 0.000 1.173 435 P CA 0.772 64.050 63.100 0.297 0.000 0.760 435 P CB 0.075 31.921 31.700 0.243 0.000 0.783 436 D N 1.104 121.673 120.400 0.281 0.000 2.458 436 D HA 0.096 4.736 4.640 -0.000 0.000 0.243 436 D C 0.309 176.767 176.300 0.263 0.000 1.146 436 D CA 0.838 55.034 54.000 0.327 0.000 0.877 436 D CB 0.154 41.083 40.800 0.215 0.000 1.176 436 D HN 0.044 nan 8.370 nan 0.000 0.461 437 S N 1.557 117.452 115.700 0.325 0.000 2.640 437 S HA 0.092 4.562 4.470 -0.000 0.000 0.320 437 S C 0.862 175.585 174.600 0.205 0.000 1.097 437 S CA -0.768 57.549 58.200 0.196 0.000 1.092 437 S CB 1.173 64.437 63.200 0.107 0.000 0.988 437 S HN 0.446 nan 8.310 nan 0.000 0.470 438 E N 2.729 123.005 120.200 0.126 0.000 2.150 438 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 438 E C 0.447 177.107 176.600 0.100 0.000 0.985 438 E CA 1.525 57.999 56.400 0.124 0.000 0.814 438 E CB 0.090 29.822 29.700 0.054 0.000 0.752 438 E HN 0.835 nan 8.360 nan 0.000 0.466 439 D N -1.139 119.285 120.400 0.039 0.000 2.427 439 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 439 D C 0.692 176.966 176.300 -0.042 0.000 1.157 439 D CA 0.369 54.368 54.000 -0.002 0.000 0.828 439 D CB 0.102 40.883 40.800 -0.031 0.000 0.974 439 D HN 0.212 nan 8.370 nan 0.000 0.498 440 G N -0.030 108.770 108.800 -0.001 0.000 2.338 440 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.296 440 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.296 440 G C 1.135 175.849 174.900 -0.310 0.000 1.040 440 G CA 0.352 45.445 45.100 -0.011 0.000 1.004 440 G HN 1.374 nan 8.290 nan 0.000 0.509 441 G N -1.144 107.267 108.800 -0.648 0.000 2.176 441 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 441 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 441 G C 1.193 175.747 174.900 -0.576 0.000 0.979 441 G CA 1.282 45.648 45.100 -1.223 0.000 0.641 441 G HN 0.915 nan 8.290 nan 0.000 0.530 442 K N 0.119 120.323 120.400 -0.327 0.000 2.155 442 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 442 K C 1.757 178.260 176.600 -0.161 0.000 1.052 442 K CA 1.545 57.712 56.287 -0.201 0.000 0.948 442 K CB -0.066 32.355 32.500 -0.131 0.000 0.728 442 K HN 0.685 nan 8.250 nan 0.000 0.448 446 P HA 0.018 nan 4.420 nan 0.000 0.218 446 P C 0.964 178.303 177.300 0.066 0.000 1.149 446 P CA 1.013 64.152 63.100 0.065 0.000 0.817 446 P CB -0.044 31.681 31.700 0.042 0.000 0.785 447 D N -1.249 119.205 120.400 0.089 0.000 2.178 447 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 447 D C 1.690 178.039 176.300 0.082 0.000 0.980 447 D CA 0.857 54.896 54.000 0.065 0.000 0.842 447 D CB -0.551 40.291 40.800 0.071 0.000 0.948 447 D HN 0.142 nan 8.370 nan 0.000 0.472 448 F N 1.625 121.580 119.950 0.007 0.000 2.149 448 F HA -0.157 4.368 4.527 -0.002 0.000 0.294 448 F C 2.596 178.399 175.800 0.006 0.000 1.095 448 F CA 1.904 59.914 58.000 0.015 0.000 1.276 448 F CB -0.681 38.346 39.000 0.046 0.000 1.023 448 F HN -0.069 nan 8.300 nan 0.000 0.480 449 T N -2.619 111.926 114.554 -0.015 0.000 2.821 449 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 449 T C 1.877 176.485 174.700 -0.154 0.000 1.046 449 T CA 1.666 63.697 62.100 -0.116 0.000 1.139 449 T CB -1.439 67.442 68.868 0.022 0.000 0.871 449 T HN 0.406 nan 8.240 nan 0.000 0.454 450 T N -1.900 112.595 114.554 -0.098 0.000 3.118 450 T HA 0.387 4.737 4.350 -0.000 0.000 0.260 450 T C 1.955 176.579 174.700 -0.126 0.000 1.139 450 T CA 0.669 62.715 62.100 -0.089 0.000 1.085 450 T CB -0.735 68.104 68.868 -0.048 0.000 0.934 450 T HN 1.027 nan 8.240 nan 0.000 0.518 451 G N 1.356 110.040 108.800 -0.194 0.000 2.184 451 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 451 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 451 G C 0.635 175.446 174.900 -0.149 0.000 0.975 451 G CA 0.495 45.476 45.100 -0.199 0.000 0.642 451 G HN 0.584 nan 8.290 nan 0.000 0.536 452 E N -0.898 119.229 120.200 -0.121 0.000 2.106 452 E HA 0.145 4.494 4.350 -0.000 0.000 0.192 452 E C 0.664 177.140 176.600 -0.207 0.000 0.984 452 E CA 1.333 57.659 56.400 -0.123 0.000 0.806 452 E CB 0.166 29.823 29.700 -0.072 0.000 0.750 452 E HN 0.452 nan 8.360 nan 0.000 0.458 453 V N 1.687 121.481 119.914 -0.201 0.000 2.462 453 V HA 0.309 4.429 4.120 -0.000 0.000 0.288 453 V C -0.589 175.449 176.094 -0.093 0.000 1.020 453 V CA -0.769 61.330 62.300 -0.334 0.000 0.857 453 V CB 1.474 32.979 31.823 -0.531 0.000 1.013 453 V HN 0.027 nan 8.190 nan 0.000 0.431 454 K N 3.480 123.786 120.400 -0.157 0.000 2.512 454 K HA 0.777 5.096 4.320 -0.000 0.000 0.263 454 K C -1.897 174.693 176.600 -0.017 0.000 0.966 454 K CA -0.981 55.397 56.287 0.152 0.000 0.851 454 K CB 3.062 35.676 32.500 0.189 0.000 1.395 454 K HN 0.454 nan 8.250 nan 0.000 0.440 455 Y N -0.236 120.241 120.300 0.296 0.000 2.499 455 Y HA 0.318 4.867 4.550 -0.002 0.000 0.347 455 Y C -0.016 176.026 175.900 0.237 0.000 0.987 455 Y CA -0.804 57.463 58.100 0.279 0.000 1.044 455 Y CB 2.444 41.032 38.460 0.214 0.000 1.245 455 Y HN 0.393 nan 8.280 nan 0.000 0.461 456 T N 2.005 116.724 114.554 0.275 0.000 2.799 456 T HA 0.118 4.467 4.350 -0.000 0.000 0.286 456 T C -0.721 174.102 174.700 0.206 0.000 0.973 456 T CA -0.538 61.605 62.100 0.072 0.000 1.035 456 T CB -0.017 68.729 68.868 -0.204 0.000 0.932 456 T HN 0.609 nan 8.240 nan 0.000 0.469 457 H N 4.637 123.743 119.070 0.059 0.000 2.620 457 H HA 0.567 5.123 4.556 -0.001 0.000 0.313 457 H C -0.319 174.917 175.328 -0.153 0.000 1.075 457 H CA -0.792 55.179 56.048 -0.129 0.000 1.397 457 H CB 0.409 30.155 29.762 -0.027 0.000 1.446 457 H HN 0.649 nan 8.280 nan 0.000 0.493 458 I N 1.771 122.222 120.570 -0.198 0.000 3.145 458 I HA 0.701 4.871 4.170 -0.000 0.000 0.313 458 I C -0.725 175.329 176.117 -0.105 0.000 1.122 458 I CA -1.376 59.800 61.300 -0.207 0.000 0.987 458 I CB 1.899 39.858 38.000 -0.070 0.000 1.236 458 I HN 0.589 nan 8.210 nan 0.000 0.453 459 A N 1.560 124.368 122.820 -0.021 0.000 2.425 459 A HA 0.527 4.847 4.320 -0.000 0.000 0.249 459 A C 0.733 178.356 177.584 0.065 0.000 1.084 459 A CA 0.084 52.242 52.037 0.203 0.000 0.781 459 A CB -0.018 19.131 19.000 0.248 0.000 1.019 459 A HN 1.110 nan 8.150 nan 0.000 0.490 460 G N 2.149 110.993 108.800 0.073 0.000 3.213 460 G HA2 0.441 4.401 3.960 -0.000 0.000 0.263 460 G HA3 0.441 4.401 3.960 -0.000 0.000 0.263 460 G C 0.265 175.088 174.900 -0.129 0.000 0.829 460 G CA -0.304 44.747 45.100 -0.082 0.000 1.983 460 G HN 0.704 nan 8.290 nan 0.000 0.616 461 R N 0.353 120.776 120.500 -0.127 0.000 2.795 461 R HA 0.399 4.739 4.340 -0.000 0.000 0.275 461 R C -0.686 175.566 176.300 -0.079 0.000 0.981 461 R CA -0.986 55.062 56.100 -0.088 0.000 0.917 461 R CB 1.520 31.780 30.300 -0.067 0.000 1.202 461 R HN 0.193 nan 8.270 nan 0.000 0.469 462 D N 1.466 121.847 120.400 -0.032 0.000 2.718 462 D HA -0.146 4.494 4.640 -0.000 0.000 0.242 462 D C -0.164 176.132 176.300 -0.007 0.000 1.123 462 D CA 0.602 54.587 54.000 -0.024 0.000 0.690 462 D CB -0.502 40.255 40.800 -0.072 0.000 1.059 462 D HN 0.578 nan 8.370 nan 0.000 0.429 463 L N -0.556 120.730 121.223 0.105 0.000 2.554 463 L HA 0.159 4.499 4.340 -0.000 0.000 0.225 463 L C 2.133 179.234 176.870 0.386 0.000 1.104 463 L CA -0.209 54.753 54.840 0.202 0.000 0.866 463 L CB -0.214 41.904 42.059 0.097 0.000 1.047 463 L HN 0.188 nan 8.230 nan 0.000 0.468 464 F N 2.443 122.459 119.950 0.109 0.000 2.161 464 F HA -0.290 4.238 4.527 0.001 0.000 0.300 464 F C 2.528 178.224 175.800 -0.174 0.000 1.089 464 F CA 1.832 59.711 58.000 -0.201 0.000 1.282 464 F CB 0.038 38.924 39.000 -0.190 0.000 1.010 464 F HN 0.064 nan 8.300 nan 0.000 0.485 465 K N -1.051 119.298 120.400 -0.084 0.000 2.281 465 K HA -0.225 4.095 4.320 -0.000 0.000 0.203 465 K C 1.093 177.563 176.600 -0.217 0.000 1.046 465 K CA 1.793 57.951 56.287 -0.215 0.000 0.938 465 K CB -0.852 31.424 32.500 -0.374 0.000 0.737 465 K HN 0.357 nan 8.250 nan 0.000 0.458 466 Y N 2.534 122.933 120.300 0.166 0.000 2.466 466 Y HA 0.051 4.601 4.550 -0.001 0.000 0.272 466 Y C 0.978 177.039 175.900 0.269 0.000 1.169 466 Y CA 0.183 58.481 58.100 0.330 0.000 1.285 466 Y CB -0.121 38.645 38.460 0.511 0.000 1.078 466 Y HN 0.119 nan 8.280 nan 0.000 0.523 467 T N -3.119 111.482 114.554 0.078 0.000 2.904 467 T HA 0.308 4.658 4.350 -0.000 0.000 0.290 467 T C 1.079 175.710 174.700 -0.115 0.000 1.018 467 T CA -0.451 61.571 62.100 -0.130 0.000 1.075 467 T CB 1.940 70.467 68.868 -0.568 0.000 0.986 467 T HN -0.058 nan 8.240 nan 0.000 0.523 468 V N 0.830 120.692 119.914 -0.087 0.000 2.908 468 V HA 0.343 4.463 4.120 -0.000 0.000 0.240 468 V C 1.326 177.364 176.094 -0.093 0.000 1.117 468 V CA 0.753 63.019 62.300 -0.056 0.000 1.133 468 V CB -0.218 31.600 31.823 -0.008 0.000 0.857 468 V HN 0.983 nan 8.190 nan 0.000 0.478 469 K N 1.841 122.174 120.400 -0.112 0.000 2.954 469 K HA 0.281 4.601 4.320 -0.000 0.000 0.171 469 K C -2.864 173.655 176.600 -0.134 0.000 1.079 469 K CA -1.859 54.365 56.287 -0.105 0.000 0.908 469 K CB 1.506 33.967 32.500 -0.064 0.000 1.142 469 K HN 0.217 nan 8.250 nan 0.000 0.613 470 P HA 0.040 nan 4.420 nan 0.000 0.271 470 P C -0.103 177.183 177.300 -0.023 0.000 1.216 470 P CA -0.112 62.868 63.100 -0.199 0.000 0.776 470 P CB 1.398 32.743 31.700 -0.590 0.000 0.881 471 R N 1.570 122.107 120.500 0.061 0.000 2.093 471 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 471 R C 0.431 176.848 176.300 0.194 0.000 1.101 471 R CA 0.725 56.856 56.100 0.051 0.000 0.979 471 R CB 0.049 30.298 30.300 -0.085 0.000 0.877 471 R HN 0.555 nan 8.270 nan 0.000 0.441 472 D N -0.566 120.058 120.400 0.373 0.000 2.362 472 D HA -0.027 4.613 4.640 -0.000 0.000 0.242 472 D C 0.842 177.340 176.300 0.331 0.000 1.132 472 D CA 0.572 54.812 54.000 0.400 0.000 0.907 472 D CB 1.838 42.983 40.800 0.574 0.000 1.195 472 D HN 0.279 nan 8.370 nan 0.000 0.429 473 T N -2.831 111.809 114.554 0.143 0.000 3.014 473 T HA -0.010 4.340 4.350 -0.000 0.000 0.250 473 T C 0.398 174.938 174.700 -0.266 0.000 1.060 473 T CA -0.145 61.961 62.100 0.011 0.000 1.040 473 T CB 0.518 69.394 68.868 0.012 0.000 0.971 473 T HN 0.291 nan 8.240 nan 0.000 0.497 474 D N 2.328 122.582 120.400 -0.244 0.000 2.303 474 D HA 0.263 4.903 4.640 -0.000 0.000 0.236 474 D C -1.839 174.223 176.300 -0.396 0.000 1.068 474 D CA -2.214 51.603 54.000 -0.305 0.000 0.830 474 D CB 2.666 43.380 40.800 -0.144 0.000 1.109 474 D HN -0.059 nan 8.370 nan 0.000 0.496 475 P HA -0.085 nan 4.420 nan 0.000 0.218 475 P C 0.635 177.921 177.300 -0.023 0.000 1.149 475 P CA 0.796 63.699 63.100 -0.328 0.000 0.817 475 P CB 0.611 32.148 31.700 -0.271 0.000 0.785 476 D N -0.856 119.492 120.400 -0.087 0.000 2.149 476 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 476 D C 1.880 178.110 176.300 -0.116 0.000 0.972 476 D CA 1.288 55.246 54.000 -0.071 0.000 0.835 476 D CB -0.941 39.811 40.800 -0.080 0.000 0.966 476 D HN 0.132 nan 8.370 nan 0.000 0.476 477 T N 0.947 115.410 114.554 -0.151 0.000 2.684 477 T HA -0.171 4.178 4.350 -0.000 0.000 0.267 477 T C 1.722 176.154 174.700 -0.446 0.000 1.036 477 T CA 0.776 62.694 62.100 -0.304 0.000 1.148 477 T CB -0.507 68.231 68.868 -0.217 0.000 0.863 477 T HN 0.125 nan 8.240 nan 0.000 0.436 478 F N 1.779 121.586 119.950 -0.238 0.000 2.095 478 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 478 F C 1.986 177.743 175.800 -0.072 0.000 1.104 478 F CA 0.870 58.845 58.000 -0.042 0.000 1.232 478 F CB -0.614 38.587 39.000 0.336 0.000 0.987 478 F HN 0.032 nan 8.300 nan 0.000 0.475 479 L N 0.980 122.142 121.223 -0.102 0.000 2.083 479 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 479 L C 2.270 178.974 176.870 -0.278 0.000 1.083 479 L CA 1.845 56.561 54.840 -0.206 0.000 0.752 479 L CB -0.894 41.138 42.059 -0.046 0.000 0.899 479 L HN 0.101 nan 8.230 nan 0.000 0.433 480 K N -1.439 118.786 120.400 -0.291 0.000 2.057 480 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 480 K C 2.007 178.433 176.600 -0.290 0.000 1.049 480 K CA 1.836 57.960 56.287 -0.271 0.000 0.931 480 K CB -0.406 31.929 32.500 -0.275 0.000 0.714 480 K HN 0.568 nan 8.250 nan 0.000 0.440 481 H N 0.348 119.145 119.070 -0.455 0.000 2.319 481 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 481 H C 2.128 177.069 175.328 -0.645 0.000 1.092 481 H CA 0.925 56.524 56.048 -0.749 0.000 1.302 481 H CB 0.118 29.058 29.762 -1.370 0.000 1.373 481 H HN 0.049 nan 8.280 nan 0.000 0.497 482 I N 1.406 121.697 120.570 -0.464 0.000 2.179 482 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 482 I C 2.092 178.156 176.117 -0.089 0.000 1.088 482 I CA 1.387 62.540 61.300 -0.244 0.000 1.357 482 I CB -0.819 37.040 38.000 -0.235 0.000 1.051 482 I HN 0.239 nan 8.210 nan 0.000 0.409 483 K N 0.820 121.154 120.400 -0.109 0.000 2.113 483 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 483 K C 2.071 178.673 176.600 0.004 0.000 1.047 483 K CA 1.517 57.778 56.287 -0.045 0.000 0.928 483 K CB -0.116 32.337 32.500 -0.078 0.000 0.716 483 K HN 0.320 nan 8.250 nan 0.000 0.446 484 K N 0.305 120.693 120.400 -0.020 0.000 2.155 484 K HA -0.042 4.277 4.320 -0.000 0.000 0.203 484 K C 2.019 178.737 176.600 0.196 0.000 1.052 484 K CA 0.684 57.030 56.287 0.098 0.000 0.948 484 K CB 0.093 32.524 32.500 -0.116 0.000 0.728 484 K HN -0.080 nan 8.250 nan 0.000 0.448 485 V N 1.890 121.861 119.914 0.095 0.000 2.295 485 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 485 V C 2.169 178.307 176.094 0.074 0.000 1.049 485 V CA 1.441 63.806 62.300 0.109 0.000 1.024 485 V CB -0.343 31.542 31.823 0.102 0.000 0.648 485 V HN 0.275 nan 8.190 nan 0.000 0.447 486 I N 0.218 120.830 120.570 0.069 0.000 2.226 486 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 486 I C 2.587 178.761 176.117 0.095 0.000 1.100 486 I CA 1.878 63.231 61.300 0.088 0.000 1.374 486 I CB -1.186 36.890 38.000 0.128 0.000 1.057 486 I HN 0.561 nan 8.210 nan 0.000 0.413 487 E N 1.232 121.491 120.200 0.099 0.000 2.097 487 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 487 E C 1.763 178.396 176.600 0.055 0.000 1.000 487 E CA 1.404 57.856 56.400 0.086 0.000 0.804 487 E CB 0.164 29.942 29.700 0.132 0.000 0.740 487 E HN 0.258 nan 8.360 nan 0.000 0.454 488 K N 0.012 120.451 120.400 0.066 0.000 2.361 488 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 488 K C 0.871 177.519 176.600 0.081 0.000 1.032 488 K CA 0.537 56.828 56.287 0.008 0.000 1.048 488 K CB 0.925 33.375 32.500 -0.083 0.000 0.842 488 K HN 0.169 nan 8.250 nan 0.000 0.526 489 G N -0.190 108.663 108.800 0.088 0.000 2.574 489 G HA2 0.044 4.003 3.960 -0.000 0.000 0.248 489 G HA3 0.044 4.003 3.960 -0.000 0.000 0.248 489 G C -1.059 173.951 174.900 0.185 0.000 1.422 489 G CA -0.364 44.803 45.100 0.111 0.000 1.051 489 G HN 0.119 nan 8.290 nan 0.000 0.560 490 Y N 0.477 120.839 120.300 0.103 0.000 2.404 490 Y HA 0.460 5.010 4.550 -0.000 0.000 0.344 490 Y C 1.604 177.633 175.900 0.215 0.000 0.995 490 Y CA -0.133 58.059 58.100 0.154 0.000 1.201 490 Y CB 0.883 39.442 38.460 0.165 0.000 1.151 490 Y HN 0.388 nan 8.280 nan 0.000 0.517 491 R N 2.393 122.741 120.500 -0.252 0.000 2.342 491 R HA 0.221 4.561 4.340 -0.000 0.000 0.204 491 R C -0.588 175.522 176.300 -0.317 0.000 0.882 491 R CA 0.134 56.142 56.100 -0.153 0.000 1.041 491 R CB 0.777 31.054 30.300 -0.038 0.000 1.188 491 R HN 0.506 nan 8.270 nan 0.000 0.598 492 E N 1.302 121.153 120.200 -0.582 0.000 2.290 492 E HA 0.214 4.564 4.350 -0.000 0.000 0.274 492 E C -1.294 175.077 176.600 -0.383 0.000 0.889 492 E CA -0.523 55.667 56.400 -0.350 0.000 0.760 492 E CB 2.524 32.129 29.700 -0.158 0.000 1.206 492 E HN -0.026 nan 8.360 nan 0.000 0.419 493 K N 0.070 120.418 120.400 -0.086 0.000 2.530 493 K HA 0.095 4.414 4.320 -0.000 0.000 0.280 493 K C 1.066 177.706 176.600 0.067 0.000 1.004 493 K CA 1.440 57.797 56.287 0.116 0.000 1.071 493 K CB 0.108 32.691 32.500 0.139 0.000 0.876 493 K HN 0.865 nan 8.250 nan 0.000 0.487 494 G N 1.804 110.680 108.800 0.127 0.000 2.184 494 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 494 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 494 G C 0.072 175.009 174.900 0.062 0.000 0.975 494 G CA 0.685 45.834 45.100 0.082 0.000 0.642 494 G HN 0.750 nan 8.290 nan 0.000 0.536 495 Q N 0.209 120.037 119.800 0.048 0.000 2.421 495 Q HA 0.640 4.980 4.340 -0.000 0.000 0.255 495 Q C 0.502 176.542 176.000 0.065 0.000 1.013 495 Q CA -0.020 55.796 55.803 0.022 0.000 0.895 495 Q CB 0.918 29.628 28.738 -0.046 0.000 1.271 495 Q HN 1.291 nan 8.270 nan 0.000 0.460 496 A N 4.087 126.926 122.820 0.032 0.000 2.492 496 A HA 0.295 4.614 4.320 -0.000 0.000 0.254 496 A C -0.211 177.396 177.584 0.039 0.000 1.091 496 A CA -0.463 51.590 52.037 0.026 0.000 0.768 496 A CB -0.006 18.992 19.000 -0.003 0.000 1.028 496 A HN 0.657 nan 8.150 nan 0.000 0.498 497 I N 3.015 123.616 120.570 0.052 0.000 2.312 497 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 497 I C 0.833 176.947 176.117 -0.004 0.000 1.008 497 I CA 0.156 61.498 61.300 0.069 0.000 1.226 497 I CB 0.736 38.799 38.000 0.106 0.000 1.371 497 I HN 0.866 nan 8.210 nan 0.000 0.468 498 E N 4.245 124.378 120.200 -0.110 0.000 2.340 498 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 498 E C -0.473 175.976 176.600 -0.253 0.000 0.996 498 E CA 0.361 56.625 56.400 -0.227 0.000 0.869 498 E CB 0.235 29.725 29.700 -0.350 0.000 0.835 498 E HN 0.444 nan 8.360 nan 0.000 0.493 499 Y N 1.930 122.225 120.300 -0.009 0.000 2.496 499 Y HA 0.038 4.588 4.550 0.000 0.000 0.334 499 Y C 0.709 176.602 175.900 -0.012 0.000 1.080 499 Y CA -0.300 57.792 58.100 -0.014 0.000 1.355 499 Y CB 0.537 38.986 38.460 -0.018 0.000 1.193 499 Y HN -0.235 nan 8.280 nan 0.000 0.523 500 S N 2.846 118.612 115.700 0.111 0.000 2.626 500 S HA 0.214 4.684 4.470 -0.000 0.000 0.303 500 S C 1.309 175.944 174.600 0.059 0.000 1.256 500 S CA 0.939 59.175 58.200 0.060 0.000 1.069 500 S CB -0.139 63.087 63.200 0.042 0.000 0.807 500 S HN 1.147 nan 8.310 nan 0.000 0.500 501 G N 2.266 111.090 108.800 0.040 0.000 2.267 501 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 501 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 501 G C -0.033 174.883 174.900 0.026 0.000 0.998 501 G CA -0.038 45.079 45.100 0.028 0.000 0.620 501 G HN 0.568 nan 8.290 nan 0.000 0.529 502 L N 2.210 123.460 121.223 0.045 0.000 2.371 502 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 502 L C 1.469 178.351 176.870 0.020 0.000 1.124 502 L CA 0.732 55.590 54.840 0.030 0.000 0.816 502 L CB 1.347 43.442 42.059 0.060 0.000 1.129 502 L HN 0.448 nan 8.230 nan 0.000 0.448 503 T N -1.508 113.037 114.554 -0.016 0.000 2.862 503 T HA 0.295 4.645 4.350 -0.000 0.000 0.276 503 T C 0.905 175.572 174.700 -0.056 0.000 0.974 503 T CA -0.625 61.459 62.100 -0.026 0.000 0.966 503 T CB 0.768 69.609 68.868 -0.046 0.000 1.072 503 T HN 0.637 nan 8.240 nan 0.000 0.538 504 E N 0.230 120.393 120.200 -0.061 0.000 2.051 504 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 504 E C 2.258 178.606 176.600 -0.420 0.000 0.991 504 E CA 1.631 57.932 56.400 -0.164 0.000 0.799 504 E CB -0.484 29.186 29.700 -0.050 0.000 0.748 504 E HN 0.727 nan 8.360 nan 0.000 0.449 505 T N 1.278 115.668 114.554 -0.274 0.000 2.720 505 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 505 T C 1.863 176.296 174.700 -0.445 0.000 1.037 505 T CA 1.376 63.287 62.100 -0.314 0.000 1.144 505 T CB -0.174 68.621 68.868 -0.122 0.000 0.864 505 T HN 0.197 nan 8.240 nan 0.000 0.444 506 Q N -0.026 119.601 119.800 -0.288 0.000 2.079 506 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 506 Q C 2.334 178.203 176.000 -0.218 0.000 0.974 506 Q CA 0.928 56.587 55.803 -0.241 0.000 0.840 506 Q CB -0.313 28.344 28.738 -0.135 0.000 0.898 506 Q HN 0.299 nan 8.270 nan 0.000 0.430 507 L N 0.986 122.107 121.223 -0.171 0.000 2.083 507 L HA -0.190 4.149 4.340 -0.000 0.000 0.209 507 L C 2.329 179.125 176.870 -0.124 0.000 1.083 507 L CA 1.725 56.511 54.840 -0.091 0.000 0.752 507 L CB -0.334 41.765 42.059 0.067 0.000 0.899 507 L HN 0.061 nan 8.230 nan 0.000 0.433 508 R N -0.861 119.445 120.500 -0.323 0.000 2.081 508 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 508 R C 2.176 178.392 176.300 -0.139 0.000 1.131 508 R CA 1.315 57.296 56.100 -0.199 0.000 0.960 508 R CB -0.329 29.689 30.300 -0.471 0.000 0.856 508 R HN 0.482 nan 8.270 nan 0.000 0.436 509 A N 0.678 123.236 122.820 -0.438 0.000 1.902 509 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 509 A C 2.344 179.960 177.584 0.055 0.000 1.181 509 A CA 1.650 53.533 52.037 -0.256 0.000 0.623 509 A CB -0.782 17.938 19.000 -0.466 0.000 0.818 509 A HN 0.526 nan 8.150 nan 0.000 0.443 510 A N -0.823 121.960 122.820 -0.063 0.000 1.933 510 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 510 A C 2.296 179.804 177.584 -0.125 0.000 1.175 510 A CA 2.313 54.299 52.037 -0.085 0.000 0.628 510 A CB -1.306 17.615 19.000 -0.132 0.000 0.814 510 A HN 0.454 nan 8.150 nan 0.000 0.444 511 T N -0.404 114.062 114.554 -0.147 0.000 2.684 511 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 511 T C 2.083 176.513 174.700 -0.451 0.000 1.036 511 T CA 1.781 63.698 62.100 -0.305 0.000 1.148 511 T CB -0.291 68.342 68.868 -0.392 0.000 0.863 511 T HN 0.559 nan 8.240 nan 0.000 0.436 512 Q N 0.722 120.342 119.800 -0.300 0.000 2.096 512 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 512 Q C 2.114 177.890 176.000 -0.373 0.000 0.982 512 Q CA 1.255 56.932 55.803 -0.210 0.000 0.850 512 Q CB -0.724 28.149 28.738 0.224 0.000 0.901 512 Q HN 0.433 nan 8.270 nan 0.000 0.422 513 L N -0.019 121.052 121.223 -0.255 0.000 2.056 513 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 513 L C 2.061 178.839 176.870 -0.154 0.000 1.078 513 L CA 2.116 56.751 54.840 -0.341 0.000 0.749 513 L CB -1.165 40.593 42.059 -0.502 0.000 0.901 513 L HN 0.245 nan 8.230 nan 0.000 0.433 514 A N -0.228 122.505 122.820 -0.145 0.000 1.902 514 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 514 A C 2.170 179.808 177.584 0.090 0.000 1.181 514 A CA 1.858 53.856 52.037 -0.064 0.000 0.623 514 A CB -0.736 18.229 19.000 -0.058 0.000 0.818 514 A HN 0.422 nan 8.150 nan 0.000 0.443 515 I N -1.121 119.459 120.570 0.016 0.000 2.163 515 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 515 I C 2.394 178.635 176.117 0.207 0.000 1.085 515 I CA 1.475 62.849 61.300 0.124 0.000 1.347 515 I CB -1.595 36.417 38.000 0.020 0.000 1.044 515 I HN 0.381 nan 8.210 nan 0.000 0.408 516 Y N 0.013 120.363 120.300 0.084 0.000 2.256 516 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 516 Y C 2.664 178.560 175.900 -0.007 0.000 1.155 516 Y CA 0.730 58.863 58.100 0.054 0.000 1.203 516 Y CB -1.648 36.865 38.460 0.089 0.000 0.980 516 Y HN 0.212 nan 8.280 nan 0.000 0.530 517 Y N -0.535 119.739 120.300 -0.043 0.000 2.151 517 Y HA -0.329 4.221 4.550 -0.001 0.000 0.284 517 Y C 1.798 177.498 175.900 -0.334 0.000 1.166 517 Y CA 1.910 59.829 58.100 -0.302 0.000 1.163 517 Y CB -0.650 37.485 38.460 -0.541 0.000 0.974 517 Y HN 0.004 nan 8.280 nan 0.000 0.511 518 F N -1.069 118.968 119.950 0.144 0.000 2.317 518 F HA -0.030 4.497 4.527 -0.000 0.000 0.293 518 F C 2.663 178.576 175.800 0.188 0.000 1.085 518 F CA 1.405 59.513 58.000 0.180 0.000 1.390 518 F CB -1.069 38.100 39.000 0.282 0.000 1.077 518 F HN 0.069 nan 8.300 nan 0.000 0.517 519 T N -3.733 110.977 114.554 0.261 0.000 2.978 519 T HA -0.031 4.319 4.350 -0.000 0.000 0.262 519 T C 1.059 175.732 174.700 -0.046 0.000 1.063 519 T CA 1.348 63.464 62.100 0.027 0.000 1.140 519 T CB -0.099 68.652 68.868 -0.195 0.000 0.886 519 T HN 0.137 nan 8.240 nan 0.000 0.470 520 D N 0.197 120.593 120.400 -0.007 0.000 2.556 520 D HA 0.235 4.875 4.640 -0.000 0.000 0.237 520 D C -0.156 176.101 176.300 -0.072 0.000 1.296 520 D CA -0.032 53.945 54.000 -0.038 0.000 0.807 520 D CB 0.739 41.517 40.800 -0.036 0.000 1.084 520 D HN 0.245 nan 8.370 nan 0.000 0.510 521 S N 0.748 116.361 115.700 -0.146 0.000 3.614 521 S HA -0.201 4.268 4.470 -0.000 0.000 0.360 521 S C 0.572 175.012 174.600 -0.266 0.000 1.023 521 S CA 0.443 58.482 58.200 -0.269 0.000 1.114 521 S CB -1.454 61.627 63.200 -0.198 0.000 0.907 521 S HN 0.566 nan 8.310 nan 0.000 0.470 522 A N 0.834 123.517 122.820 -0.229 0.000 2.445 522 A HA 0.450 4.770 4.320 -0.000 0.000 0.242 522 A C 0.577 178.001 177.584 -0.266 0.000 1.075 522 A CA 0.129 51.970 52.037 -0.326 0.000 0.777 522 A CB 0.320 19.177 19.000 -0.238 0.000 1.013 522 A HN 0.349 nan 8.150 nan 0.000 0.493 523 E N 1.341 121.360 120.200 -0.302 0.000 2.191 523 E HA 0.355 4.704 4.350 -0.000 0.000 0.278 523 E C -0.715 175.805 176.600 -0.134 0.000 0.972 523 E CA -0.358 55.949 56.400 -0.155 0.000 0.804 523 E CB 1.474 31.082 29.700 -0.154 0.000 1.110 523 E HN 0.557 nan 8.360 nan 0.000 0.394 524 L N 2.774 123.963 121.223 -0.057 0.000 2.719 524 L HA 0.253 4.593 4.340 -0.000 0.000 0.236 524 L C 0.355 177.181 176.870 -0.073 0.000 1.285 524 L CA -0.100 54.687 54.840 -0.090 0.000 1.222 524 L CB -0.030 41.954 42.059 -0.125 0.000 1.493 524 L HN 0.219 nan 8.230 nan 0.000 0.415 525 D N 1.287 121.644 120.400 -0.070 0.000 2.696 525 D HA 0.051 4.691 4.640 -0.000 0.000 0.251 525 D C 0.646 176.928 176.300 -0.030 0.000 1.188 525 D CA -0.415 53.557 54.000 -0.047 0.000 0.876 525 D CB 2.105 42.876 40.800 -0.048 0.000 1.334 525 D HN 0.192 nan 8.370 nan 0.000 0.540 526 K N 3.286 123.678 120.400 -0.013 0.000 2.074 526 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 526 K C 0.652 177.261 176.600 0.015 0.000 1.048 526 K CA 1.504 57.797 56.287 0.010 0.000 0.926 526 K CB 0.170 32.676 32.500 0.009 0.000 0.713 526 K HN 0.395 nan 8.250 nan 0.000 0.444 527 D N 0.632 121.034 120.400 0.003 0.000 2.178 527 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 527 D C 1.654 177.958 176.300 0.007 0.000 0.974 527 D CA 1.141 55.145 54.000 0.007 0.000 0.841 527 D CB 0.064 40.864 40.800 0.001 0.000 0.953 527 D HN 0.344 nan 8.370 nan 0.000 0.478 528 K N 0.136 120.529 120.400 -0.011 0.000 2.296 528 K HA 0.077 4.397 4.320 -0.000 0.000 0.200 528 K C 2.006 178.607 176.600 0.002 0.000 1.048 528 K CA 0.243 56.515 56.287 -0.025 0.000 0.966 528 K CB 0.195 32.649 32.500 -0.076 0.000 0.754 528 K HN 0.118 nan 8.250 nan 0.000 0.466 529 L N 0.707 121.948 121.223 0.030 0.000 2.492 529 L HA -0.017 4.323 4.340 -0.000 0.000 0.223 529 L C 1.847 178.828 176.870 0.185 0.000 1.132 529 L CA 0.506 55.425 54.840 0.132 0.000 0.850 529 L CB -0.099 42.040 42.059 0.133 0.000 0.966 529 L HN 0.059 nan 8.230 nan 0.000 0.454 530 K N 0.750 121.216 120.400 0.110 0.000 2.152 530 K HA -0.189 4.130 4.320 -0.000 0.000 0.206 530 K C 0.622 177.277 176.600 0.091 0.000 1.048 530 K CA 1.689 58.030 56.287 0.090 0.000 0.933 530 K CB -0.075 32.458 32.500 0.054 0.000 0.721 530 K HN 0.455 nan 8.250 nan 0.000 0.447 531 D N -2.217 118.243 120.400 0.100 0.000 2.535 531 D HA -0.052 4.588 4.640 -0.000 0.000 0.229 531 D C -0.627 175.714 176.300 0.069 0.000 1.238 531 D CA -0.469 53.568 54.000 0.062 0.000 0.824 531 D CB -0.436 40.381 40.800 0.029 0.000 1.045 531 D HN 0.024 nan 8.370 nan 0.000 0.500 532 Y N 2.646 122.962 120.300 0.027 0.000 2.594 532 Y HA 0.199 4.751 4.550 0.003 0.000 0.342 532 Y C 0.367 176.395 175.900 0.214 0.000 1.010 532 Y CA -0.592 57.535 58.100 0.045 0.000 1.270 532 Y CB -0.467 38.078 38.460 0.142 0.000 1.125 532 Y HN 0.132 nan 8.280 nan 0.000 0.513 533 H N 3.708 122.704 119.070 -0.123 0.000 2.636 533 H HA -0.236 4.319 4.556 -0.001 0.000 0.312 533 H C 1.463 176.756 175.328 -0.059 0.000 1.106 533 H CA 1.213 57.202 56.048 -0.098 0.000 1.139 533 H CB -1.346 28.311 29.762 -0.176 0.000 1.423 533 H HN 1.091 nan 8.280 nan 0.000 0.407 534 G N -1.215 107.588 108.800 0.004 0.000 2.176 534 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.253 534 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.253 534 G C 0.765 175.580 174.900 -0.140 0.000 0.979 534 G CA 0.350 45.382 45.100 -0.113 0.000 0.641 534 G HN 0.412 nan 8.290 nan 0.000 0.530 535 F N 1.754 121.797 119.950 0.156 0.000 2.699 535 F HA 0.234 4.761 4.527 -0.000 0.000 0.298 535 F C 2.617 178.484 175.800 0.113 0.000 1.154 535 F CA 1.192 59.295 58.000 0.172 0.000 1.457 535 F CB -0.212 38.956 39.000 0.279 0.000 1.106 535 F HN 0.236 nan 8.300 nan 0.000 0.585 536 G N -0.658 108.263 108.800 0.201 0.000 2.499 536 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 536 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 536 G C 0.634 175.581 174.900 0.078 0.000 1.109 536 G CA 0.830 46.003 45.100 0.120 0.000 0.749 536 G HN 0.290 nan 8.290 nan 0.000 0.568 540 D N 0.131 120.529 120.400 -0.003 0.000 2.097 540 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 540 D C 1.274 177.560 176.300 -0.024 0.000 0.989 540 D CA 1.825 55.818 54.000 -0.011 0.000 0.827 540 D CB -0.298 40.497 40.800 -0.008 0.000 0.966 540 D HN 0.529 nan 8.370 nan 0.000 0.456 541 S N -0.259 115.428 115.700 -0.022 0.000 2.370 541 S HA -0.131 4.338 4.470 -0.000 0.000 0.226 541 S C 2.047 176.614 174.600 -0.055 0.000 1.033 541 S CA 1.496 59.678 58.200 -0.030 0.000 1.011 541 S CB -0.283 62.908 63.200 -0.016 0.000 0.852 541 S HN 0.322 nan 8.310 nan 0.000 0.457 542 T N 2.045 116.568 114.554 -0.051 0.000 2.857 542 T HA 0.030 4.379 4.350 -0.000 0.000 0.266 542 T C 1.723 176.373 174.700 -0.083 0.000 1.048 542 T CA 0.843 62.900 62.100 -0.073 0.000 1.139 542 T CB -0.287 68.549 68.868 -0.053 0.000 0.874 542 T HN 0.222 nan 8.240 nan 0.000 0.455 543 L N 1.517 122.707 121.223 -0.055 0.000 2.141 543 L HA 0.215 4.555 4.340 -0.000 0.000 0.209 543 L C 2.542 179.351 176.870 -0.101 0.000 1.094 543 L CA 1.498 56.299 54.840 -0.064 0.000 0.763 543 L CB -0.885 41.153 42.059 -0.034 0.000 0.908 543 L HN 0.195 nan 8.230 nan 0.000 0.437 544 A N -1.070 121.693 122.820 -0.095 0.000 1.933 544 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 544 A C 2.241 179.724 177.584 -0.168 0.000 1.175 544 A CA 1.930 53.902 52.037 -0.108 0.000 0.628 544 A CB -1.016 17.938 19.000 -0.076 0.000 0.814 544 A HN 0.304 nan 8.150 nan 0.000 0.444 545 V N -0.345 119.433 119.914 -0.227 0.000 2.453 545 V HA -0.187 3.932 4.120 -0.000 0.000 0.247 545 V C 3.008 178.920 176.094 -0.302 0.000 1.048 545 V CA 1.627 63.692 62.300 -0.391 0.000 1.049 545 V CB -1.062 30.437 31.823 -0.541 0.000 0.672 545 V HN 0.615 nan 8.190 nan 0.000 0.457 546 A N 0.044 122.734 122.820 -0.217 0.000 1.883 546 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 546 A C 2.289 179.742 177.584 -0.217 0.000 1.186 546 A CA 2.027 53.947 52.037 -0.195 0.000 0.624 546 A CB -0.434 18.464 19.000 -0.171 0.000 0.822 546 A HN 0.535 nan 8.150 nan 0.000 0.444 547 K N -0.509 119.766 120.400 -0.209 0.000 2.057 547 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 547 K C 1.836 178.333 176.600 -0.171 0.000 1.049 547 K CA 1.504 57.661 56.287 -0.217 0.000 0.931 547 K CB -0.418 31.982 32.500 -0.166 0.000 0.714 547 K HN 0.542 nan 8.250 nan 0.000 0.440 548 I N 1.356 121.839 120.570 -0.145 0.000 2.163 548 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 548 I C 2.274 178.378 176.117 -0.021 0.000 1.085 548 I CA 1.371 62.622 61.300 -0.081 0.000 1.347 548 I CB -0.327 37.604 38.000 -0.116 0.000 1.044 548 I HN 0.144 nan 8.210 nan 0.000 0.408 549 L N -0.224 120.963 121.223 -0.061 0.000 2.042 549 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 549 L C 2.560 179.475 176.870 0.076 0.000 1.076 549 L CA 1.135 55.995 54.840 0.033 0.000 0.749 549 L CB -0.628 41.416 42.059 -0.024 0.000 0.893 549 L HN 0.111 nan 8.230 nan 0.000 0.432 550 V N -0.316 119.556 119.914 -0.070 0.000 2.379 550 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 550 V C 2.336 178.399 176.094 -0.051 0.000 1.044 550 V CA 1.644 63.871 62.300 -0.121 0.000 1.036 550 V CB -0.364 31.050 31.823 -0.681 0.000 0.664 550 V HN 0.444 nan 8.190 nan 0.000 0.453 551 E N -0.906 119.250 120.200 -0.073 0.000 2.106 551 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 551 E C 2.090 178.717 176.600 0.045 0.000 0.984 551 E CA 1.484 57.870 56.400 -0.025 0.000 0.806 551 E CB -0.240 29.445 29.700 -0.026 0.000 0.750 551 E HN 0.740 nan 8.360 nan 0.000 0.458 552 Y N 1.566 121.862 120.300 -0.007 0.000 2.097 552 Y HA -0.261 4.289 4.550 -0.001 0.000 0.282 552 Y C 2.230 178.147 175.900 0.028 0.000 1.152 552 Y CA 1.561 59.671 58.100 0.015 0.000 1.136 552 Y CB -0.605 37.870 38.460 0.023 0.000 0.975 552 Y HN -0.020 nan 8.280 nan 0.000 0.498 553 A N 0.326 123.046 122.820 -0.166 0.000 1.908 553 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 553 A C 2.115 179.602 177.584 -0.161 0.000 1.181 553 A CA 2.026 53.921 52.037 -0.237 0.000 0.627 553 A CB -0.831 18.119 19.000 -0.085 0.000 0.818 553 A HN 0.709 nan 8.150 nan 0.000 0.445 554 Q N -0.000 119.735 119.800 -0.109 0.000 2.364 554 Q HA -0.092 4.248 4.340 -0.000 0.000 0.207 554 Q C 0.278 176.282 176.000 0.006 0.000 0.970 554 Q CA 0.602 56.370 55.803 -0.058 0.000 0.888 554 Q CB -0.228 28.504 28.738 -0.010 0.000 0.951 554 Q HN 0.890 nan 8.270 nan 0.000 0.469 555 D N -1.142 119.216 120.400 -0.070 0.000 2.360 555 D HA -0.006 4.634 4.640 -0.000 0.000 0.242 555 D C 0.361 176.627 176.300 -0.058 0.000 1.184 555 D CA -0.039 53.931 54.000 -0.050 0.000 0.930 555 D CB 0.965 41.740 40.800 -0.041 0.000 1.161 555 D HN -0.266 nan 8.370 nan 0.000 0.447 556 S N -0.074 115.609 115.700 -0.028 0.000 2.515 556 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 556 S C 0.566 175.139 174.600 -0.045 0.000 0.987 556 S CA -0.140 58.045 58.200 -0.025 0.000 0.936 556 S CB -0.513 62.682 63.200 -0.008 0.000 0.766 556 S HN 0.443 nan 8.310 nan 0.000 0.528 557 N N 2.770 121.433 118.700 -0.063 0.000 2.525 557 N HA 0.214 4.954 4.740 -0.000 0.000 0.271 557 N C -2.672 172.790 175.510 -0.080 0.000 1.194 557 N CA -1.123 51.898 53.050 -0.048 0.000 0.964 557 N CB 0.192 38.679 38.487 -0.001 0.000 1.126 557 N HN 0.135 nan 8.380 nan 0.000 0.452 558 P HA 0.248 nan 4.420 nan 0.000 0.272 558 P C -2.561 174.709 177.300 -0.049 0.000 1.230 558 P CA -1.044 62.021 63.100 -0.060 0.000 0.788 558 P CB -0.459 31.216 31.700 -0.041 0.000 0.949 559 P HA 0.091 nan 4.420 nan 0.000 0.269 559 P C 0.868 178.172 177.300 0.006 0.000 1.209 559 P CA 0.155 63.240 63.100 -0.025 0.000 0.776 559 P CB 0.272 31.937 31.700 -0.059 0.000 0.876 560 Q N 0.724 120.554 119.800 0.050 0.000 2.354 560 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 560 Q C 0.774 176.771 176.000 -0.005 0.000 0.933 560 Q CA 0.759 56.581 55.803 0.031 0.000 0.901 560 Q CB -0.445 28.327 28.738 0.058 0.000 1.007 560 Q HN 0.442 nan 8.270 nan 0.000 0.495 561 L N -2.524 118.691 121.223 -0.015 0.000 2.448 561 L HA 0.484 4.823 4.340 -0.000 0.000 0.258 561 L C 1.037 177.842 176.870 -0.108 0.000 1.104 561 L CA -0.297 54.511 54.840 -0.053 0.000 0.800 561 L CB -0.125 41.912 42.059 -0.037 0.000 1.241 561 L HN -0.312 nan 8.230 nan 0.000 0.472 562 T N -2.080 112.364 114.554 -0.183 0.000 3.234 562 T HA 0.270 4.619 4.350 -0.000 0.000 0.235 562 T C -0.201 174.265 174.700 -0.389 0.000 0.971 562 T CA 0.585 62.530 62.100 -0.258 0.000 1.292 562 T CB 0.063 68.768 68.868 -0.271 0.000 0.994 562 T HN 0.685 nan 8.240 nan 0.000 0.412 563 D N 0.109 120.114 120.400 -0.658 0.000 2.547 563 D HA 0.625 5.265 4.640 -0.000 0.000 0.231 563 D C -1.186 174.763 176.300 -0.585 0.000 1.099 563 D CA -0.375 53.104 54.000 -0.868 0.000 0.901 563 D CB 2.633 42.369 40.800 -1.772 0.000 1.478 563 D HN 0.108 nan 8.370 nan 0.000 0.471 564 L N 0.971 122.087 121.223 -0.179 0.000 2.409 564 L HA 0.311 4.651 4.340 -0.000 0.000 0.262 564 L C -0.480 176.638 176.870 0.413 0.000 0.992 564 L CA -1.016 53.948 54.840 0.208 0.000 0.817 564 L CB 2.321 44.459 42.059 0.133 0.000 1.350 564 L HN 0.166 nan 8.230 nan 0.000 0.411 565 D N 1.117 121.790 120.400 0.454 0.000 2.382 565 D HA 0.339 4.979 4.640 -0.000 0.000 0.240 565 D C -0.958 175.364 176.300 0.038 0.000 1.146 565 D CA 0.656 54.805 54.000 0.248 0.000 0.897 565 D CB 1.282 42.139 40.800 0.094 0.000 1.197 565 D HN 0.172 nan 8.370 nan 0.000 0.432 566 F N 0.834 120.496 119.950 -0.481 0.000 2.631 566 F HA 0.523 5.050 4.527 0.000 0.000 0.308 566 F C -1.747 173.557 175.800 -0.828 0.000 1.097 566 F CA -0.884 56.820 58.000 -0.492 0.000 0.952 566 F CB 1.328 40.139 39.000 -0.315 0.000 1.307 566 F HN 0.126 nan 8.300 nan 0.000 0.450 567 F N 5.772 125.381 119.950 -0.567 0.000 2.561 567 F HA 0.595 5.122 4.527 -0.000 0.000 0.313 567 F C -0.565 175.092 175.800 -0.238 0.000 1.126 567 F CA -0.982 56.870 58.000 -0.247 0.000 0.918 567 F CB 1.924 40.763 39.000 -0.269 0.000 1.199 567 F HN 0.430 nan 8.300 nan 0.000 0.444 568 I N 1.811 122.520 120.570 0.232 0.000 2.465 568 I HA 0.710 4.880 4.170 -0.000 0.000 0.291 568 I C -2.932 173.398 176.117 0.356 0.000 1.014 568 I CA -2.474 58.974 61.300 0.246 0.000 1.093 568 I CB 2.343 40.449 38.000 0.177 0.000 1.267 568 I HN 0.178 nan 8.210 nan 0.000 0.431 569 P HA 0.155 nan 4.420 nan 0.000 0.279 569 P C -0.388 176.924 177.300 0.020 0.000 1.252 569 P CA -0.382 62.591 63.100 -0.212 0.000 0.811 569 P CB 0.753 32.285 31.700 -0.281 0.000 1.035 570 N N 0.552 119.157 118.700 -0.158 0.000 2.362 570 N HA -0.016 4.724 4.740 -0.000 0.000 0.204 570 N C -0.412 174.943 175.510 -0.259 0.000 1.166 570 N CA 0.075 52.895 53.050 -0.385 0.000 0.831 570 N CB -0.691 37.480 38.487 -0.527 0.000 1.008 570 N HN 0.239 nan 8.380 nan 0.000 0.472 571 N N 0.949 119.563 118.700 -0.143 0.000 2.500 571 N HA 0.054 4.794 4.740 -0.000 0.000 0.291 571 N C -0.143 175.433 175.510 0.110 0.000 1.092 571 N CA -0.369 52.661 53.050 -0.035 0.000 0.890 571 N CB 1.044 39.478 38.487 -0.088 0.000 1.466 571 N HN 0.130 nan 8.380 nan 0.000 0.507 572 N N 3.010 121.772 118.700 0.103 0.000 2.609 572 N HA -0.086 4.653 4.740 -0.000 0.000 0.190 572 N C 0.386 175.981 175.510 0.141 0.000 1.157 572 N CA 0.939 54.067 53.050 0.130 0.000 0.918 572 N CB 0.071 38.611 38.487 0.089 0.000 0.978 572 N HN 0.490 nan 8.380 nan 0.000 0.448 573 K N -1.193 119.309 120.400 0.170 0.000 2.426 573 K HA 0.098 4.417 4.320 -0.000 0.000 0.193 573 K C -0.485 176.118 176.600 0.004 0.000 1.028 573 K CA 0.221 56.560 56.287 0.087 0.000 1.047 573 K CB 0.068 32.607 32.500 0.066 0.000 0.821 573 K HN 0.153 nan 8.250 nan 0.000 0.513 574 Y N 1.574 121.902 120.300 0.046 0.000 2.457 574 Y HA 0.199 4.751 4.550 0.002 0.000 0.333 574 Y C 0.370 176.333 175.900 0.106 0.000 1.119 574 Y CA -1.127 57.009 58.100 0.060 0.000 1.143 574 Y CB 1.015 39.494 38.460 0.031 0.000 1.230 574 Y HN -0.107 nan 8.280 nan 0.000 0.469 575 Q N 1.088 121.022 119.800 0.224 0.000 2.364 575 Q HA 0.216 4.555 4.340 -0.000 0.000 0.267 575 Q C -0.214 175.954 176.000 0.279 0.000 0.999 575 Q CA -0.138 55.796 55.803 0.217 0.000 0.886 575 Q CB 0.669 29.486 28.738 0.132 0.000 1.243 575 Q HN 0.646 nan 8.270 nan 0.000 0.415 576 S N 1.462 117.319 115.700 0.261 0.000 2.624 576 S HA 0.463 4.932 4.470 -0.000 0.000 0.263 576 S C -0.155 174.408 174.600 -0.060 0.000 1.287 576 S CA -0.494 57.749 58.200 0.071 0.000 0.990 576 S CB 0.429 63.633 63.200 0.006 0.000 0.950 576 S HN 0.357 nan 8.310 nan 0.000 0.561 577 L N 1.866 122.801 121.223 -0.480 0.000 2.438 577 L HA 0.530 4.870 4.340 -0.000 0.000 0.270 577 L C -0.985 175.584 176.870 -0.501 0.000 0.972 577 L CA -0.685 53.981 54.840 -0.290 0.000 0.831 577 L CB 1.537 43.465 42.059 -0.218 0.000 1.273 577 L HN 0.466 nan 8.230 nan 0.000 0.405 578 I N 2.079 122.606 120.570 -0.072 0.000 2.395 578 I HA 0.611 4.780 4.170 -0.000 0.000 0.289 578 I C 0.711 176.983 176.117 0.257 0.000 1.023 578 I CA 0.402 61.801 61.300 0.164 0.000 1.350 578 I CB 1.362 39.591 38.000 0.383 0.000 1.409 578 I HN 0.582 nan 8.210 nan 0.000 0.507 579 G N 3.590 112.559 108.800 0.281 0.000 2.535 579 G HA2 0.444 4.404 3.960 -0.000 0.000 0.303 579 G HA3 0.444 4.404 3.960 -0.000 0.000 0.303 579 G C 0.310 175.367 174.900 0.262 0.000 1.237 579 G CA 0.234 45.512 45.100 0.296 0.000 0.986 579 G HN 0.694 nan 8.290 nan 0.000 0.494 580 T N -3.280 111.406 114.554 0.219 0.000 3.043 580 T HA 0.342 4.691 4.350 -0.000 0.000 0.272 580 T C 0.607 175.410 174.700 0.171 0.000 0.990 580 T CA 0.008 62.221 62.100 0.187 0.000 0.897 580 T CB 0.190 69.142 68.868 0.140 0.000 1.111 580 T HN 0.466 nan 8.240 nan 0.000 0.529 581 Q N -0.302 119.632 119.800 0.224 0.000 2.633 581 Q HA 0.559 4.899 4.340 -0.000 0.000 0.292 581 Q C -1.856 174.341 176.000 0.328 0.000 1.089 581 Q CA -1.195 54.743 55.803 0.227 0.000 0.811 581 Q CB 2.290 31.191 28.738 0.271 0.000 1.472 581 Q HN 0.492 nan 8.270 nan 0.000 0.464 582 W N 1.078 122.340 121.300 -0.063 0.000 2.756 582 W HA 0.391 5.050 4.660 -0.001 0.000 0.333 582 W C -1.730 174.636 176.519 -0.254 0.000 1.025 582 W CA -0.362 56.952 57.345 -0.051 0.000 1.246 582 W CB 1.195 30.629 29.460 -0.043 0.000 1.358 582 W HN 0.804 nan 8.180 nan 0.000 0.444 583 H N 6.553 125.323 119.070 -0.500 0.000 2.541 583 H HA 0.226 4.782 4.556 -0.000 0.000 0.246 583 H C -1.720 173.193 175.328 -0.693 0.000 1.341 583 H CA -1.455 54.326 56.048 -0.446 0.000 1.469 583 H CB 1.160 30.841 29.762 -0.135 0.000 1.472 583 H HN 0.162 nan 8.280 nan 0.000 0.503 584 P HA -0.100 nan 4.420 nan 0.000 0.240 584 P C 1.119 178.230 177.300 -0.315 0.000 1.190 584 P CA 0.572 63.212 63.100 -0.767 0.000 0.781 584 P CB 0.693 32.077 31.700 -0.528 0.000 0.931 585 E N 1.870 121.948 120.200 -0.203 0.000 2.204 585 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 585 E C 0.305 176.860 176.600 -0.076 0.000 0.989 585 E CA 1.472 57.813 56.400 -0.098 0.000 0.824 585 E CB -1.051 28.618 29.700 -0.051 0.000 0.756 585 E HN 0.387 nan 8.360 nan 0.000 0.477 586 D N 0.423 120.778 120.400 -0.075 0.000 2.402 586 D HA 0.194 4.834 4.640 -0.000 0.000 0.216 586 D C 0.297 176.527 176.300 -0.118 0.000 1.128 586 D CA -0.220 53.747 54.000 -0.055 0.000 0.833 586 D CB -0.023 40.783 40.800 0.011 0.000 0.971 586 D HN 0.063 nan 8.370 nan 0.000 0.503 587 L N 0.756 121.869 121.223 -0.183 0.000 2.307 587 L HA 0.579 4.918 4.340 -0.000 0.000 0.282 587 L C -0.290 176.502 176.870 -0.130 0.000 1.051 587 L CA -1.095 53.617 54.840 -0.214 0.000 0.804 587 L CB 1.846 43.731 42.059 -0.291 0.000 1.197 587 L HN -0.111 nan 8.230 nan 0.000 0.431 588 V N 0.674 120.521 119.914 -0.112 0.000 2.960 588 V HA 0.275 4.394 4.120 -0.000 0.000 0.315 588 V C -0.382 175.662 176.094 -0.085 0.000 1.087 588 V CA -0.956 61.293 62.300 -0.085 0.000 0.982 588 V CB 2.380 34.157 31.823 -0.076 0.000 1.039 588 V HN 0.637 nan 8.190 nan 0.000 0.437 589 D N 2.839 123.190 120.400 -0.082 0.000 2.417 589 D HA 0.198 4.838 4.640 -0.000 0.000 0.250 589 D C -0.593 175.641 176.300 -0.110 0.000 1.166 589 D CA 0.247 54.188 54.000 -0.098 0.000 0.881 589 D CB 1.071 41.807 40.800 -0.106 0.000 1.164 589 D HN 0.098 nan 8.370 nan 0.000 0.467 590 I N 3.515 124.022 120.570 -0.105 0.000 2.412 590 I HA 0.238 4.408 4.170 -0.000 0.000 0.296 590 I C 0.343 176.371 176.117 -0.149 0.000 0.987 590 I CA -0.831 60.413 61.300 -0.093 0.000 1.180 590 I CB 1.525 39.511 38.000 -0.025 0.000 1.340 590 I HN 0.144 nan 8.210 nan 0.000 0.455 591 I N 5.951 126.406 120.570 -0.192 0.000 2.307 591 I HA 0.345 4.514 4.170 -0.000 0.000 0.287 591 I C 0.609 176.682 176.117 -0.073 0.000 1.054 591 I CA -0.320 60.823 61.300 -0.261 0.000 1.218 591 I CB 0.167 37.874 38.000 -0.488 0.000 1.398 591 I HN 0.587 nan 8.210 nan 0.000 0.475 595 D N 1.826 122.295 120.400 0.114 0.000 2.177 595 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 595 D C -0.585 175.849 176.300 0.224 0.000 1.063 595 D CA -0.346 53.730 54.000 0.127 0.000 0.867 595 D CB 1.315 42.129 40.800 0.023 0.000 1.168 595 D HN 0.066 nan 8.370 nan 0.000 0.445 596 K N 2.187 122.712 120.400 0.209 0.000 2.258 596 K HA 0.179 4.499 4.320 -0.000 0.000 0.284 596 K C -0.177 176.535 176.600 0.187 0.000 1.051 596 K CA -0.791 55.599 56.287 0.172 0.000 0.923 596 K CB 0.561 33.118 32.500 0.095 0.000 1.046 596 K HN 0.403 nan 8.250 nan 0.000 0.474 597 K N 2.776 123.218 120.400 0.070 0.000 2.258 597 K HA 0.068 4.387 4.320 -0.000 0.000 0.264 597 K C 0.211 176.717 176.600 -0.157 0.000 1.007 597 K CA -0.232 55.894 56.287 -0.268 0.000 0.941 597 K CB 1.062 33.308 32.500 -0.423 0.000 0.966 597 K HN 0.514 nan 8.250 nan 0.000 0.480 598 E N 0.734 120.814 120.200 -0.199 0.000 2.216 598 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 598 E C 0.283 176.834 176.600 -0.082 0.000 0.988 598 E CA 0.911 57.248 56.400 -0.104 0.000 0.834 598 E CB -0.233 29.408 29.700 -0.098 0.000 0.772 598 E HN 0.608 nan 8.360 nan 0.000 0.479 599 V N 0.079 119.933 119.914 -0.100 0.000 5.257 599 V HA -0.254 3.865 4.120 -0.000 0.000 0.265 599 V C -0.017 176.045 176.094 -0.055 0.000 0.646 599 V CA 0.554 62.811 62.300 -0.071 0.000 0.650 599 V CB -2.426 29.366 31.823 -0.052 0.000 0.424 599 V HN 0.145 nan 8.190 nan 0.000 0.862 600 I N 2.419 122.953 120.570 -0.061 0.000 2.436 600 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 600 I C -0.895 175.192 176.117 -0.051 0.000 1.083 600 I CA -1.439 59.830 61.300 -0.051 0.000 1.372 600 I CB 0.738 38.707 38.000 -0.052 0.000 1.408 600 I HN 0.349 nan 8.210 nan 0.000 0.516 601 P HA -0.005 nan 4.420 nan 0.000 0.261 601 P C -0.521 176.742 177.300 -0.062 0.000 1.183 601 P CA -0.171 62.905 63.100 -0.041 0.000 0.761 601 P CB 0.217 31.899 31.700 -0.029 0.000 0.785 602 V N 4.194 124.067 119.914 -0.068 0.000 2.381 602 V HA 0.104 4.224 4.120 -0.000 0.000 0.257 602 V C 1.183 177.165 176.094 -0.188 0.000 1.057 602 V CA 0.044 62.266 62.300 -0.130 0.000 1.013 602 V CB -0.632 31.135 31.823 -0.093 0.000 1.069 602 V HN 0.731 nan 8.190 nan 0.000 0.484 603 T N 2.170 116.585 114.554 -0.232 0.000 2.897 603 T HA 0.607 4.957 4.350 -0.000 0.000 0.278 603 T C -0.321 174.120 174.700 -0.430 0.000 0.981 603 T CA -0.614 61.370 62.100 -0.193 0.000 0.973 603 T CB 1.905 70.723 68.868 -0.083 0.000 1.092 603 T HN 0.597 nan 8.240 nan 0.000 0.543 604 H N -0.370 118.697 119.070 -0.005 0.000 2.960 604 H HA 0.506 5.061 4.556 -0.001 0.000 0.338 604 H C -0.289 175.037 175.328 -0.004 0.000 1.261 604 H CA -0.824 55.222 56.048 -0.004 0.000 1.136 604 H CB 1.914 31.673 29.762 -0.004 0.000 1.875 604 H HN 0.581 nan 8.280 nan 0.000 0.550 605 N N 0.000 118.788 118.700 0.146 0.000 1.763 605 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 605 N CA 0.000 53.093 53.050 0.072 0.000 0.885 605 N CB 0.000 38.517 38.487 0.050 0.000 1.341 605 N HN 0.000 nan 8.380 nan 0.000 0.667