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 2jfa_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KXVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSM 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.885 176.870 0.025 0.000 1.165 306 L CA 0.000 54.854 54.840 0.023 0.000 0.813 306 L CB 0.000 42.069 42.059 0.017 0.000 0.961 307 A N 0.806 123.650 122.820 0.040 0.000 1.940 307 A HA -0.097 4.223 4.320 0.001 0.000 0.219 307 A C 1.800 179.386 177.584 0.004 0.000 1.176 307 A CA 2.115 54.164 52.037 0.020 0.000 0.631 307 A CB -0.786 18.230 19.000 0.025 0.000 0.814 307 A HN 0.467 nan 8.150 nan 0.000 0.446 308 L N 0.354 121.588 121.223 0.019 0.000 2.554 308 L HA -0.018 4.322 4.340 0.001 0.000 0.226 308 L C 2.170 179.042 176.870 0.002 0.000 1.137 308 L CA 0.952 55.795 54.840 0.005 0.000 0.863 308 L CB -0.135 41.938 42.059 0.023 0.000 0.985 308 L HN 0.559 nan 8.230 nan 0.000 0.451 309 S N -1.193 114.509 115.700 0.004 0.000 2.535 309 S HA 0.203 4.674 4.470 0.001 0.000 0.214 309 S C 0.699 175.292 174.600 -0.011 0.000 0.980 309 S CA -0.423 57.776 58.200 -0.002 0.000 0.907 309 S CB -0.100 63.102 63.200 0.002 0.000 0.790 309 S HN 0.182 nan 8.310 nan 0.000 0.510 310 L N 3.470 124.684 121.223 -0.015 0.000 2.426 310 L HA 0.288 4.628 4.340 0.001 0.000 0.271 310 L C 1.091 177.938 176.870 -0.038 0.000 1.169 310 L CA -0.453 54.373 54.840 -0.023 0.000 0.836 310 L CB 0.732 42.777 42.059 -0.022 0.000 1.112 310 L HN 0.312 nan 8.230 nan 0.000 0.465 311 T N -0.475 114.049 114.554 -0.049 0.000 2.788 311 T HA 0.300 4.650 4.350 0.001 0.000 0.287 311 T C 1.223 175.862 174.700 -0.102 0.000 1.007 311 T CA -0.171 61.879 62.100 -0.083 0.000 1.005 311 T CB 1.448 70.263 68.868 -0.088 0.000 1.012 311 T HN 0.649 nan 8.240 nan 0.000 0.530 312 A N 1.137 123.849 122.820 -0.179 0.000 1.892 312 A HA -0.135 4.185 4.320 0.001 0.000 0.218 312 A C 2.041 179.569 177.584 -0.093 0.000 1.188 312 A CA 1.976 53.910 52.037 -0.173 0.000 0.631 312 A CB -1.217 17.561 19.000 -0.369 0.000 0.822 312 A HN 0.911 nan 8.150 nan 0.000 0.447 313 D N -0.584 119.755 120.400 -0.102 0.000 2.149 313 D HA -0.164 4.476 4.640 0.001 0.000 0.198 313 D C 2.197 178.490 176.300 -0.011 0.000 0.990 313 D CA 1.586 55.577 54.000 -0.015 0.000 0.839 313 D CB -0.394 40.406 40.800 0.000 0.000 0.948 313 D HN 0.665 nan 8.370 nan 0.000 0.460 314 Q N -0.647 119.137 119.800 -0.027 0.000 2.079 314 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 314 Q C 2.097 178.088 176.000 -0.015 0.000 0.974 314 Q CA 0.969 56.762 55.803 -0.017 0.000 0.840 314 Q CB -0.113 28.612 28.738 -0.021 0.000 0.898 314 Q HN 0.181 nan 8.270 nan 0.000 0.430 315 M N 0.183 119.769 119.600 -0.023 0.000 2.080 315 M HA -0.153 4.328 4.480 0.001 0.000 0.260 315 M C 1.918 178.211 176.300 -0.012 0.000 1.068 315 M CA 1.466 56.754 55.300 -0.020 0.000 1.109 315 M CB -0.330 32.254 32.600 -0.026 0.000 1.342 315 M HN 0.011 nan 8.290 nan 0.000 0.405 316 V N -0.523 119.388 119.914 -0.004 0.000 2.295 316 V HA -0.277 3.844 4.120 0.001 0.000 0.246 316 V C 2.396 178.495 176.094 0.008 0.000 1.049 316 V CA 2.133 64.435 62.300 0.004 0.000 1.024 316 V CB -0.985 30.850 31.823 0.021 0.000 0.648 316 V HN 0.567 nan 8.190 nan 0.000 0.447 317 S N -0.127 115.580 115.700 0.010 0.000 2.359 317 S HA -0.231 4.239 4.470 0.001 0.000 0.224 317 S C 2.219 176.827 174.600 0.014 0.000 1.035 317 S CA 1.565 59.773 58.200 0.014 0.000 1.018 317 S CB -0.563 62.645 63.200 0.012 0.000 0.876 317 S HN 0.671 nan 8.310 nan 0.000 0.448 318 A N 1.423 124.246 122.820 0.006 0.000 1.883 318 A HA -0.093 4.228 4.320 0.001 0.000 0.217 318 A C 2.141 179.730 177.584 0.009 0.000 1.186 318 A CA 1.430 53.469 52.037 0.002 0.000 0.624 318 A CB -0.830 18.164 19.000 -0.011 0.000 0.822 318 A HN 0.472 nan 8.150 nan 0.000 0.444 319 L N -0.864 120.363 121.223 0.008 0.000 2.056 319 L HA -0.155 4.185 4.340 0.001 0.000 0.207 319 L C 2.620 179.522 176.870 0.055 0.000 1.078 319 L CA 0.975 55.831 54.840 0.028 0.000 0.749 319 L CB -0.584 41.478 42.059 0.004 0.000 0.901 319 L HN 0.375 nan 8.230 nan 0.000 0.433 320 L N -0.307 120.937 121.223 0.034 0.000 2.046 320 L HA -0.243 4.098 4.340 0.001 0.000 0.208 320 L C 2.155 179.060 176.870 0.059 0.000 1.077 320 L CA 1.245 56.111 54.840 0.042 0.000 0.747 320 L CB -0.578 41.501 42.059 0.034 0.000 0.896 320 L HN 0.269 nan 8.230 nan 0.000 0.432 321 D N 0.053 120.485 120.400 0.052 0.000 2.219 321 D HA -0.120 4.521 4.640 0.001 0.000 0.205 321 D C 2.121 178.467 176.300 0.077 0.000 0.970 321 D CA 1.229 55.262 54.000 0.054 0.000 0.851 321 D CB -0.014 40.809 40.800 0.038 0.000 0.943 321 D HN 0.291 nan 8.370 nan 0.000 0.488 322 A N 0.663 123.542 122.820 0.098 0.000 2.119 322 A HA -0.088 4.233 4.320 0.001 0.000 0.217 322 A C 1.008 178.764 177.584 0.286 0.000 1.153 322 A CA 0.413 52.544 52.037 0.157 0.000 0.692 322 A CB -0.137 18.931 19.000 0.113 0.000 0.799 322 A HN -0.013 nan 8.150 nan 0.000 0.458 323 E N 1.222 121.542 120.200 0.200 0.000 2.481 323 E HA 0.098 4.448 4.350 0.001 0.000 0.263 323 E C -2.123 174.533 176.600 0.095 0.000 0.992 323 E CA -0.973 55.506 56.400 0.132 0.000 0.938 323 E CB 0.230 29.974 29.700 0.073 0.000 0.933 323 E HN 0.365 nan 8.360 nan 0.000 0.453 324 P HA 0.262 nan 4.420 nan 0.000 0.276 324 P C -2.418 174.849 177.300 -0.056 0.000 1.261 324 P CA -1.311 61.788 63.100 -0.001 0.000 0.800 324 P CB -0.346 31.344 31.700 -0.017 0.000 1.066 325 P HA 0.151 nan 4.420 nan 0.000 0.269 325 P C -0.078 177.180 177.300 -0.070 0.000 1.215 325 P CA 0.112 63.139 63.100 -0.121 0.000 0.780 325 P CB 0.427 31.988 31.700 -0.233 0.000 0.898 326 I N 2.609 123.182 120.570 0.005 0.000 2.396 326 I HA 0.172 4.343 4.170 0.001 0.000 0.289 326 I C 0.848 177.010 176.117 0.074 0.000 1.056 326 I CA -0.272 61.045 61.300 0.029 0.000 1.365 326 I CB -0.061 37.962 38.000 0.037 0.000 1.407 326 I HN 0.214 nan 8.210 nan 0.000 0.509 327 L N 6.656 127.914 121.223 0.058 0.000 2.357 327 L HA 0.353 4.693 4.340 0.001 0.000 0.273 327 L C -0.558 176.379 176.870 0.112 0.000 1.080 327 L CA -0.738 54.180 54.840 0.131 0.000 0.803 327 L CB 0.928 43.062 42.059 0.124 0.000 1.174 327 L HN 0.352 nan 8.230 nan 0.000 0.443 328 Y N 0.593 120.922 120.300 0.049 0.000 2.352 328 Y HA 0.200 4.750 4.550 0.000 0.000 0.326 328 Y C 0.798 176.738 175.900 0.067 0.000 1.166 328 Y CA -0.037 58.095 58.100 0.054 0.000 1.182 328 Y CB 1.876 40.362 38.460 0.044 0.000 1.216 328 Y HN 0.536 nan 8.280 nan 0.000 0.474 329 S N 1.034 116.830 115.700 0.160 0.000 2.600 329 S HA 0.081 4.552 4.470 0.001 0.000 0.265 329 S C 0.875 175.576 174.600 0.169 0.000 1.325 329 S CA -0.478 57.806 58.200 0.141 0.000 1.002 329 S CB 0.559 63.828 63.200 0.115 0.000 0.921 329 S HN 0.761 nan 8.310 nan 0.000 0.554 330 E N 0.667 120.950 120.200 0.138 0.000 2.435 330 E HA -0.041 4.309 4.350 0.001 0.000 0.195 330 E C -0.339 176.332 176.600 0.118 0.000 1.029 330 E CA -0.023 56.443 56.400 0.110 0.000 0.865 330 E CB -0.082 29.664 29.700 0.076 0.000 0.833 330 E HN 0.708 nan 8.360 nan 0.000 0.510 331 Y N 2.842 123.159 120.300 0.028 0.000 2.810 331 Y HA -0.092 4.458 4.550 0.000 0.000 0.332 331 Y C 0.002 175.913 175.900 0.019 0.000 1.243 331 Y CA 0.079 58.188 58.100 0.014 0.000 1.537 331 Y CB 0.371 38.834 38.460 0.005 0.000 1.265 331 Y HN -0.198 nan 8.280 nan 0.000 0.572 332 D N 8.684 128.704 120.400 -0.632 0.000 2.460 332 D HA 0.259 4.900 4.640 0.001 0.000 0.232 332 D C -2.028 173.836 176.300 -0.728 0.000 1.079 332 D CA -2.503 51.219 54.000 -0.464 0.000 0.864 332 D CB 1.476 42.111 40.800 -0.275 0.000 1.048 332 D HN 0.343 nan 8.370 nan 0.000 0.523 333 P HA -0.080 nan 4.420 nan 0.000 0.226 333 P C 1.047 178.237 177.300 -0.183 0.000 1.153 333 P CA 0.756 63.722 63.100 -0.223 0.000 0.777 333 P CB -0.076 31.657 31.700 0.055 0.000 0.794 334 T N -2.947 111.506 114.554 -0.168 0.000 3.160 334 T HA 0.058 4.408 4.350 0.001 0.000 0.257 334 T C 1.052 175.667 174.700 -0.143 0.000 1.147 334 T CA 0.061 62.088 62.100 -0.122 0.000 1.064 334 T CB -0.610 68.213 68.868 -0.074 0.000 0.949 334 T HN 0.118 nan 8.240 nan 0.000 0.526 335 R N 1.409 121.776 120.500 -0.220 0.000 3.026 335 R HA 0.256 4.596 4.340 0.001 0.000 0.317 335 R C -1.964 174.197 176.300 -0.231 0.000 1.278 335 R CA -1.472 54.519 56.100 -0.181 0.000 1.407 335 R CB 0.804 31.015 30.300 -0.149 0.000 1.368 335 R HN 0.296 nan 8.270 nan 0.000 0.612 336 P HA -0.073 nan 4.420 nan 0.000 0.229 336 P C 0.399 177.495 177.300 -0.341 0.000 1.160 336 P CA 0.920 63.804 63.100 -0.360 0.000 0.777 336 P CB 0.192 31.542 31.700 -0.584 0.000 0.814 337 F N -0.383 119.583 119.950 0.027 0.000 2.727 337 F HA 0.218 4.746 4.527 0.000 0.000 0.302 337 F C 1.340 177.152 175.800 0.021 0.000 1.097 337 F CA -0.254 57.762 58.000 0.026 0.000 1.330 337 F CB -0.553 38.456 39.000 0.015 0.000 1.084 337 F HN -0.247 nan 8.300 nan 0.000 0.578 338 S N 0.337 116.114 115.700 0.127 0.000 2.617 338 S HA 0.432 4.903 4.470 0.001 0.000 0.269 338 S C 0.530 175.178 174.600 0.080 0.000 1.292 338 S CA -0.360 57.889 58.200 0.083 0.000 1.010 338 S CB 0.615 63.833 63.200 0.030 0.000 0.944 338 S HN 0.368 nan 8.310 nan 0.000 0.536 339 E N 0.367 120.605 120.200 0.064 0.000 2.328 339 E HA 0.481 4.832 4.350 0.001 0.000 0.265 339 E C -0.193 176.444 176.600 0.061 0.000 1.057 339 E CA -0.208 56.226 56.400 0.057 0.000 0.916 339 E CB 0.015 29.739 29.700 0.040 0.000 0.993 339 E HN 0.840 nan 8.360 nan 0.000 0.446 340 A N 2.325 125.191 122.820 0.077 0.000 2.401 340 A HA 0.758 5.078 4.320 0.001 0.000 0.310 340 A C -0.005 177.610 177.584 0.052 0.000 1.075 340 A CA -0.115 51.978 52.037 0.093 0.000 0.746 340 A CB 2.034 21.148 19.000 0.191 0.000 1.277 340 A HN 0.913 nan 8.150 nan 0.000 0.425 341 S N 2.291 118.013 115.700 0.037 0.000 2.448 341 S HA 0.344 4.815 4.470 0.001 0.000 0.320 341 S C 1.032 175.623 174.600 -0.015 0.000 1.071 341 S CA -0.439 57.765 58.200 0.007 0.000 1.113 341 S CB 0.222 63.425 63.200 0.005 0.000 0.972 341 S HN 0.745 nan 8.310 nan 0.000 0.465 342 M N 5.185 124.762 119.600 -0.039 0.000 2.073 342 M HA -0.125 4.356 4.480 0.001 0.000 0.258 342 M C 1.464 177.716 176.300 -0.080 0.000 1.070 342 M CA 1.863 57.116 55.300 -0.079 0.000 1.103 342 M CB -0.163 32.383 32.600 -0.090 0.000 1.321 342 M HN 0.671 nan 8.290 nan 0.000 0.405 343 M N 0.014 119.581 119.600 -0.056 0.000 2.159 343 M HA -0.058 4.422 4.480 0.001 0.000 0.263 343 M C 2.311 178.589 176.300 -0.037 0.000 1.063 343 M CA 1.715 56.986 55.300 -0.048 0.000 1.110 343 M CB -2.143 30.435 32.600 -0.038 0.000 1.374 343 M HN 0.500 nan 8.290 nan 0.000 0.411 344 G N 0.208 108.993 108.800 -0.025 0.000 2.446 344 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 344 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 344 G C 1.694 176.589 174.900 -0.008 0.000 1.168 344 G CA 0.719 45.812 45.100 -0.011 0.000 0.771 344 G HN 0.421 nan 8.290 nan 0.000 0.551 345 L N -0.116 121.099 121.223 -0.014 0.000 2.027 345 L HA 0.017 4.357 4.340 0.001 0.000 0.206 345 L C 2.951 179.799 176.870 -0.036 0.000 1.074 345 L CA 0.552 55.386 54.840 -0.009 0.000 0.745 345 L CB -0.407 41.645 42.059 -0.011 0.000 0.898 345 L HN 0.188 nan 8.230 nan 0.000 0.433 346 L N -0.944 120.224 121.223 -0.092 0.000 2.083 346 L HA -0.188 4.152 4.340 0.001 0.000 0.209 346 L C 2.609 179.471 176.870 -0.012 0.000 1.083 346 L CA 1.360 56.134 54.840 -0.110 0.000 0.752 346 L CB -0.910 41.025 42.059 -0.207 0.000 0.899 346 L HN 0.272 nan 8.230 nan 0.000 0.433 347 T N -0.671 113.881 114.554 -0.004 0.000 2.708 347 T HA -0.194 4.156 4.350 0.001 0.000 0.266 347 T C 1.816 176.531 174.700 0.025 0.000 1.037 347 T CA 1.488 63.600 62.100 0.020 0.000 1.146 347 T CB -0.356 68.515 68.868 0.006 0.000 0.865 347 T HN 0.355 nan 8.240 nan 0.000 0.435 348 N N 0.866 119.578 118.700 0.019 0.000 2.094 348 N HA -0.131 4.609 4.740 0.001 0.000 0.191 348 N C 1.967 177.504 175.510 0.046 0.000 1.023 348 N CA 1.158 54.224 53.050 0.028 0.000 0.857 348 N CB -0.225 38.281 38.487 0.030 0.000 1.013 348 N HN 0.223 nan 8.380 nan 0.000 0.426 349 L N 1.342 122.599 121.223 0.056 0.000 2.023 349 L HA 0.024 4.365 4.340 0.001 0.000 0.205 349 L C 2.508 179.438 176.870 0.101 0.000 1.073 349 L CA 1.851 56.741 54.840 0.084 0.000 0.745 349 L CB -1.055 41.055 42.059 0.086 0.000 0.900 349 L HN 0.174 nan 8.230 nan 0.000 0.435 350 A N -0.572 122.313 122.820 0.109 0.000 1.892 350 A HA -0.272 4.048 4.320 0.001 0.000 0.218 350 A C 1.996 179.633 177.584 0.090 0.000 1.188 350 A CA 2.176 54.299 52.037 0.144 0.000 0.631 350 A CB -1.001 18.114 19.000 0.191 0.000 0.822 350 A HN 0.549 nan 8.150 nan 0.000 0.447 351 D N -0.729 119.694 120.400 0.038 0.000 2.117 351 D HA -0.112 4.528 4.640 0.001 0.000 0.197 351 D C 2.183 178.480 176.300 -0.006 0.000 0.987 351 D CA 1.250 55.240 54.000 -0.017 0.000 0.829 351 D CB -0.331 40.451 40.800 -0.030 0.000 0.961 351 D HN 0.480 nan 8.370 nan 0.000 0.460 352 R N 0.506 121.026 120.500 0.032 0.000 2.115 352 R HA 0.001 4.341 4.340 0.001 0.000 0.226 352 R C 2.170 178.529 176.300 0.097 0.000 1.100 352 R CA 0.724 56.850 56.100 0.042 0.000 0.980 352 R CB -0.000 30.353 30.300 0.088 0.000 0.875 352 R HN 0.297 nan 8.270 nan 0.000 0.445 353 E N 0.582 120.863 120.200 0.134 0.000 2.106 353 E HA -0.200 4.150 4.350 0.001 0.000 0.192 353 E C 1.881 178.559 176.600 0.131 0.000 0.984 353 E CA 0.843 57.347 56.400 0.174 0.000 0.806 353 E CB -0.079 29.708 29.700 0.146 0.000 0.750 353 E HN 0.107 nan 8.360 nan 0.000 0.458 354 L N 0.957 122.224 121.223 0.074 0.000 2.042 354 L HA -0.183 4.158 4.340 0.001 0.000 0.210 354 L C 2.238 179.115 176.870 0.011 0.000 1.076 354 L CA 1.391 56.254 54.840 0.038 0.000 0.749 354 L CB -0.390 41.627 42.059 -0.070 0.000 0.893 354 L HN -0.070 nan 8.230 nan 0.000 0.432 355 V N -0.343 119.537 119.914 -0.057 0.000 2.392 355 V HA -0.337 3.783 4.120 0.001 0.000 0.249 355 V C 2.529 178.559 176.094 -0.107 0.000 1.059 355 V CA 2.060 64.284 62.300 -0.128 0.000 1.051 355 V CB -1.054 30.627 31.823 -0.236 0.000 0.658 355 V HN 0.583 nan 8.190 nan 0.000 0.455 356 H N -1.423 117.686 119.070 0.065 0.000 2.482 356 H HA 0.063 4.619 4.556 0.001 0.000 0.286 356 H C 2.156 177.563 175.328 0.132 0.000 1.017 356 H CA 1.471 57.570 56.048 0.086 0.000 1.322 356 H CB -0.039 29.766 29.762 0.070 0.000 1.426 356 H HN 0.397 nan 8.280 nan 0.000 0.546 357 M N 0.570 120.308 119.600 0.229 0.000 2.175 357 M HA -0.112 4.368 4.480 0.001 0.000 0.264 357 M C 1.817 178.318 176.300 0.335 0.000 1.063 357 M CA 1.292 56.753 55.300 0.269 0.000 1.119 357 M CB -0.060 32.651 32.600 0.184 0.000 1.377 357 M HN 0.095 nan 8.290 nan 0.000 0.415 358 I N 0.863 121.545 120.570 0.187 0.000 2.179 358 I HA -0.340 3.831 4.170 0.001 0.000 0.242 358 I C 1.884 178.065 176.117 0.108 0.000 1.088 358 I CA 1.146 62.521 61.300 0.124 0.000 1.357 358 I CB -0.750 37.297 38.000 0.078 0.000 1.051 358 I HN 0.366 nan 8.210 nan 0.000 0.409 359 N N 0.140 118.922 118.700 0.138 0.000 2.166 359 N HA -0.242 4.498 4.740 0.001 0.000 0.186 359 N C 1.470 177.059 175.510 0.132 0.000 1.019 359 N CA 1.309 54.434 53.050 0.124 0.000 0.856 359 N CB -0.603 37.972 38.487 0.148 0.000 0.993 359 N HN 0.549 nan 8.380 nan 0.000 0.426 360 W N 2.219 123.520 121.300 0.001 0.000 2.358 360 W HA -0.086 4.574 4.660 0.000 0.000 0.303 360 W C 2.278 178.723 176.519 -0.123 0.000 1.208 360 W CA 2.188 59.509 57.345 -0.039 0.000 1.274 360 W CB -0.430 29.013 29.460 -0.029 0.000 1.138 360 W HN 0.065 nan 8.180 nan 0.000 0.515 361 A N 1.046 123.581 122.820 -0.475 0.000 1.917 361 A HA -0.263 4.057 4.320 0.001 0.000 0.219 361 A C 1.977 179.084 177.584 -0.795 0.000 1.182 361 A CA 2.167 53.526 52.037 -1.131 0.000 0.633 361 A CB -0.842 17.522 19.000 -1.059 0.000 0.819 361 A HN 0.440 nan 8.150 nan 0.000 0.448 362 K N -0.715 119.520 120.400 -0.276 0.000 2.280 362 K HA -0.104 4.216 4.320 0.001 0.000 0.202 362 K C 1.811 178.370 176.600 -0.069 0.000 1.047 362 K CA 1.238 57.525 56.287 -0.000 0.000 0.942 362 K CB -0.129 32.406 32.500 0.059 0.000 0.739 362 K HN 0.464 nan 8.250 nan 0.000 0.457 363 R N 0.548 120.929 120.500 -0.197 0.000 2.300 363 R HA 0.094 4.434 4.340 0.001 0.000 0.199 363 R C 0.149 176.309 176.300 -0.233 0.000 0.920 363 R CA -0.030 55.975 56.100 -0.158 0.000 1.046 363 R CB 0.354 30.595 30.300 -0.100 0.000 0.984 363 R HN -0.100 nan 8.270 nan 0.000 0.493 364 V N 4.091 123.761 119.914 -0.407 0.000 2.470 364 V HA 0.103 4.224 4.120 0.001 0.000 0.276 364 V C -2.071 173.949 176.094 -0.124 0.000 1.040 364 V CA -1.650 60.437 62.300 -0.354 0.000 1.008 364 V CB 0.881 32.353 31.823 -0.585 0.000 0.990 364 V HN -0.030 nan 8.190 nan 0.000 0.477 365 P HA 0.213 nan 4.420 nan 0.000 0.261 365 P C 0.991 178.302 177.300 0.018 0.000 1.183 365 P CA 1.481 64.572 63.100 -0.015 0.000 0.761 365 P CB 0.585 32.271 31.700 -0.024 0.000 0.785 366 G N 2.619 111.465 108.800 0.078 0.000 2.308 366 G HA2 -0.364 3.597 3.960 0.001 0.000 0.221 366 G HA3 -0.364 3.597 3.960 0.001 0.000 0.221 366 G C 0.926 175.936 174.900 0.183 0.000 1.032 366 G CA 0.150 45.337 45.100 0.146 0.000 0.623 366 G HN 0.476 nan 8.290 nan 0.000 0.506 367 F N 2.450 122.391 119.950 -0.015 0.000 2.095 367 F HA -0.014 4.513 4.527 0.000 0.000 0.298 367 F C 2.776 178.572 175.800 -0.007 0.000 1.104 367 F CA 3.162 61.146 58.000 -0.026 0.000 1.232 367 F CB -0.238 38.695 39.000 -0.111 0.000 0.987 367 F HN 0.516 nan 8.300 nan 0.000 0.475 368 V N -2.586 117.357 119.914 0.049 0.000 3.217 368 V HA -0.097 4.024 4.120 0.001 0.000 0.264 368 V C 1.470 177.508 176.094 -0.093 0.000 1.135 368 V CA 1.628 63.898 62.300 -0.050 0.000 1.142 368 V CB -0.898 30.943 31.823 0.030 0.000 0.754 368 V HN 0.190 nan 8.190 nan 0.000 0.484 369 D N 1.076 121.437 120.400 -0.065 0.000 2.310 369 D HA 0.093 4.733 4.640 0.001 0.000 0.212 369 D C 0.981 177.166 176.300 -0.192 0.000 0.965 369 D CA 0.666 54.587 54.000 -0.131 0.000 0.879 369 D CB -0.064 40.634 40.800 -0.170 0.000 0.921 369 D HN 0.467 nan 8.370 nan 0.000 0.510 370 L N 0.723 121.827 121.223 -0.198 0.000 2.475 370 L HA 0.156 4.496 4.340 0.001 0.000 0.253 370 L C 1.303 178.038 176.870 -0.226 0.000 1.198 370 L CA -0.613 54.092 54.840 -0.226 0.000 0.814 370 L CB 0.367 42.261 42.059 -0.275 0.000 1.134 370 L HN -0.066 nan 8.230 nan 0.000 0.478 371 T N -1.588 112.839 114.554 -0.210 0.000 2.856 371 T HA 0.081 4.432 4.350 0.001 0.000 0.306 371 T C 0.916 175.532 174.700 -0.140 0.000 1.062 371 T CA -0.600 61.405 62.100 -0.159 0.000 1.083 371 T CB 0.824 69.605 68.868 -0.145 0.000 0.984 371 T HN 0.459 nan 8.240 nan 0.000 0.542 372 L N 0.768 121.943 121.223 -0.080 0.000 2.042 372 L HA -0.031 4.310 4.340 0.001 0.000 0.210 372 L C 2.545 179.414 176.870 -0.001 0.000 1.076 372 L CA 2.236 57.049 54.840 -0.046 0.000 0.749 372 L CB -1.412 40.638 42.059 -0.016 0.000 0.893 372 L HN 1.017 nan 8.230 nan 0.000 0.432 373 H N -1.028 117.996 119.070 -0.078 0.000 2.352 373 H HA -0.170 4.387 4.556 0.001 0.000 0.299 373 H C 1.680 176.994 175.328 -0.024 0.000 1.097 373 H CA 2.177 58.197 56.048 -0.046 0.000 1.311 373 H CB 0.110 29.827 29.762 -0.075 0.000 1.377 373 H HN 0.410 nan 8.280 nan 0.000 0.504 374 D N -0.094 120.336 120.400 0.050 0.000 2.194 374 D HA -0.107 4.533 4.640 0.001 0.000 0.204 374 D C 2.133 178.467 176.300 0.057 0.000 0.964 374 D CA 0.727 54.726 54.000 -0.002 0.000 0.846 374 D CB -0.153 40.420 40.800 -0.377 0.000 0.962 374 D HN 0.588 nan 8.370 nan 0.000 0.490 375 Q N 0.357 120.089 119.800 -0.113 0.000 2.050 375 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 375 Q C 2.398 178.498 176.000 0.167 0.000 0.980 375 Q CA 0.903 56.586 55.803 -0.200 0.000 0.840 375 Q CB -0.005 28.505 28.738 -0.379 0.000 0.898 375 Q HN 0.111 nan 8.270 nan 0.000 0.424 376 V N 0.314 120.289 119.914 0.102 0.000 2.287 376 V HA -0.321 3.799 4.120 0.001 0.000 0.248 376 V C 2.146 178.335 176.094 0.159 0.000 1.053 376 V CA 2.412 64.777 62.300 0.108 0.000 1.027 376 V CB -0.682 31.145 31.823 0.006 0.000 0.646 376 V HN 0.452 nan 8.190 nan 0.000 0.447 377 H N -0.335 118.774 119.070 0.065 0.000 2.353 377 H HA -0.120 4.437 4.556 0.000 0.000 0.300 377 H C 2.072 177.527 175.328 0.210 0.000 1.090 377 H CA 1.900 58.027 56.048 0.132 0.000 1.327 377 H CB -0.194 29.694 29.762 0.211 0.000 1.383 377 H HN 0.319 nan 8.280 nan 0.000 0.508 378 L N -0.381 121.026 121.223 0.306 0.000 2.012 378 L HA -0.199 4.142 4.340 0.001 0.000 0.210 378 L C 2.490 179.485 176.870 0.209 0.000 1.073 378 L CA 1.279 56.277 54.840 0.264 0.000 0.748 378 L CB -0.448 41.874 42.059 0.438 0.000 0.891 378 L HN 0.330 nan 8.230 nan 0.000 0.431 379 L N -0.583 120.801 121.223 0.268 0.000 2.093 379 L HA -0.203 4.138 4.340 0.001 0.000 0.208 379 L C 2.582 179.620 176.870 0.280 0.000 1.085 379 L CA 1.084 56.078 54.840 0.256 0.000 0.755 379 L CB -0.360 41.843 42.059 0.241 0.000 0.904 379 L HN 0.290 nan 8.230 nan 0.000 0.435 380 E N -0.597 119.721 120.200 0.197 0.000 2.110 380 E HA -0.245 4.105 4.350 0.001 0.000 0.193 380 E C 2.248 178.979 176.600 0.219 0.000 0.988 380 E CA 1.570 58.105 56.400 0.225 0.000 0.804 380 E CB 0.026 29.781 29.700 0.091 0.000 0.745 380 E HN 0.543 nan 8.360 nan 0.000 0.458 381 C N -0.359 118.942 119.300 0.003 0.000 2.464 381 C HA 0.156 4.617 4.460 0.001 0.000 0.278 381 C C 2.479 177.444 174.990 -0.041 0.000 1.375 381 C CA 0.723 59.700 59.018 -0.069 0.000 1.761 381 C CB -0.361 27.263 27.740 -0.194 0.000 1.944 381 C HN 0.527 nan 8.230 nan 0.000 0.509 382 A N 0.401 123.246 122.820 0.042 0.000 2.252 382 A HA 0.073 4.393 4.320 0.001 0.000 0.213 382 A C 1.929 179.513 177.584 0.001 0.000 1.188 382 A CA 0.239 52.288 52.037 0.020 0.000 0.863 382 A CB -0.602 18.455 19.000 0.096 0.000 0.893 382 A HN 0.826 nan 8.150 nan 0.000 0.495 383 W N -0.394 120.928 121.300 0.037 0.000 2.338 383 W HA -0.183 4.477 4.660 0.000 0.000 0.304 383 W C 1.193 177.730 176.519 0.030 0.000 1.212 383 W CA 1.238 58.609 57.345 0.042 0.000 1.264 383 W CB -1.087 28.400 29.460 0.045 0.000 1.142 383 W HN 0.279 nan 8.180 nan 0.000 0.512 384 L N 1.843 122.475 121.223 -0.984 0.000 2.109 384 L HA -0.086 4.254 4.340 0.001 0.000 0.207 384 L C 2.605 179.285 176.870 -0.318 0.000 1.086 384 L CA 2.038 56.395 54.840 -0.806 0.000 0.760 384 L CB -0.980 40.423 42.059 -1.092 0.000 0.910 384 L HN -0.025 nan 8.230 nan 0.000 0.437 385 E N -0.394 119.654 120.200 -0.254 0.000 2.058 385 E HA -0.265 4.085 4.350 0.001 0.000 0.194 385 E C 2.240 178.808 176.600 -0.053 0.000 0.997 385 E CA 1.852 58.181 56.400 -0.117 0.000 0.801 385 E CB -0.265 29.388 29.700 -0.079 0.000 0.746 385 E HN 0.538 nan 8.360 nan 0.000 0.450 386 I N 0.950 121.498 120.570 -0.037 0.000 2.252 386 I HA -0.272 3.899 4.170 0.001 0.000 0.245 386 I C 2.344 178.448 176.117 -0.020 0.000 1.102 386 I CA 0.856 62.134 61.300 -0.038 0.000 1.385 386 I CB -0.145 37.831 38.000 -0.041 0.000 1.064 386 I HN 0.111 nan 8.210 nan 0.000 0.414 387 L N -0.381 120.856 121.223 0.023 0.000 2.046 387 L HA -0.253 4.087 4.340 0.001 0.000 0.208 387 L C 2.629 179.521 176.870 0.037 0.000 1.077 387 L CA 1.602 56.478 54.840 0.060 0.000 0.747 387 L CB -0.394 41.742 42.059 0.127 0.000 0.896 387 L HN 0.295 nan 8.230 nan 0.000 0.432 388 M N -0.940 118.663 119.600 0.005 0.000 2.132 388 M HA -0.227 4.254 4.480 0.001 0.000 0.263 388 M C 2.335 178.662 176.300 0.046 0.000 1.065 388 M CA 1.678 56.975 55.300 -0.005 0.000 1.122 388 M CB -0.182 32.395 32.600 -0.038 0.000 1.365 388 M HN 0.225 nan 8.290 nan 0.000 0.411 389 I N 0.015 120.647 120.570 0.104 0.000 2.394 389 I HA -0.159 4.012 4.170 0.001 0.000 0.251 389 I C 2.185 178.517 176.117 0.359 0.000 1.136 389 I CA 1.242 62.697 61.300 0.258 0.000 1.425 389 I CB -0.332 37.829 38.000 0.268 0.000 1.079 389 I HN 0.292 nan 8.210 nan 0.000 0.425 390 G N 1.047 109.996 108.800 0.249 0.000 2.418 390 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 390 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 390 G C 1.550 176.516 174.900 0.110 0.000 1.158 390 G CA 0.817 46.061 45.100 0.241 0.000 0.771 390 G HN 0.377 nan 8.290 nan 0.000 0.545 391 L N 0.849 122.080 121.223 0.014 0.000 1.994 391 L HA -0.016 4.325 4.340 0.001 0.000 0.208 391 L C 2.906 179.698 176.870 -0.130 0.000 1.071 391 L CA 1.552 56.305 54.840 -0.145 0.000 0.745 391 L CB -0.735 41.157 42.059 -0.278 0.000 0.892 391 L HN 0.075 nan 8.230 nan 0.000 0.431 392 V N -0.431 119.466 119.914 -0.029 0.000 2.332 392 V HA -0.328 3.792 4.120 0.001 0.000 0.248 392 V C 2.212 178.383 176.094 0.129 0.000 1.055 392 V CA 2.246 64.559 62.300 0.021 0.000 1.038 392 V CB -0.930 30.937 31.823 0.072 0.000 0.651 392 V HN 0.786 nan 8.190 nan 0.000 0.450 393 W N 2.508 123.780 121.300 -0.047 0.000 2.379 393 W HA -0.205 4.455 4.660 0.000 0.000 0.307 393 W C 2.543 178.915 176.519 -0.245 0.000 1.200 393 W CA 1.947 59.139 57.345 -0.256 0.000 1.297 393 W CB -0.192 28.709 29.460 -0.931 0.000 1.140 393 W HN 0.307 nan 8.180 nan 0.000 0.507 394 R N 0.237 120.566 120.500 -0.284 0.000 2.276 394 R HA 0.045 4.385 4.340 0.001 0.000 0.203 394 R C 1.672 177.813 176.300 -0.266 0.000 1.017 394 R CA 1.337 57.208 56.100 -0.383 0.000 1.010 394 R CB -0.738 29.453 30.300 -0.181 0.000 0.900 394 R HN -0.085 nan 8.270 nan 0.000 0.469 395 S N 0.886 116.457 115.700 -0.216 0.000 2.558 395 S HA 0.129 4.599 4.470 0.001 0.000 0.217 395 S C 1.610 176.133 174.600 -0.129 0.000 0.975 395 S CA 0.177 58.291 58.200 -0.143 0.000 0.912 395 S CB -0.010 63.072 63.200 -0.197 0.000 0.776 395 S HN 0.251 nan 8.310 nan 0.000 0.526 396 M N 1.166 120.632 119.600 -0.223 0.000 2.106 396 M HA -0.115 4.365 4.480 0.001 0.000 0.259 396 M C 1.088 177.250 176.300 -0.230 0.000 1.068 396 M CA 1.294 56.469 55.300 -0.208 0.000 1.100 396 M CB -0.179 32.232 32.600 -0.314 0.000 1.351 396 M HN 0.066 nan 8.290 nan 0.000 0.404 397 E N -0.578 119.423 120.200 -0.331 0.000 2.403 397 E HA 0.043 4.393 4.350 0.001 0.000 0.187 397 E C -0.254 175.958 176.600 -0.647 0.000 1.073 397 E CA 0.483 56.620 56.400 -0.437 0.000 0.888 397 E CB -0.332 29.085 29.700 -0.472 0.000 1.035 397 E HN 0.493 nan 8.360 nan 0.000 0.471 398 H N 0.206 119.189 119.070 -0.144 0.000 2.439 398 H HA 0.245 4.801 4.556 0.001 0.000 0.230 398 H C -2.321 172.948 175.328 -0.098 0.000 1.420 398 H CA -2.085 53.894 56.048 -0.114 0.000 1.305 398 H CB 0.446 30.134 29.762 -0.124 0.000 1.667 398 H HN -0.029 nan 8.280 nan 0.000 0.515 399 P HA -0.034 nan 4.420 nan 0.000 0.263 399 P C 1.275 178.572 177.300 -0.005 0.000 1.175 399 P CA 1.382 64.465 63.100 -0.028 0.000 0.761 399 P CB 0.594 32.270 31.700 -0.040 0.000 0.794 400 G N 1.362 110.155 108.800 -0.011 0.000 2.184 400 G HA2 -0.257 3.703 3.960 0.001 0.000 0.264 400 G HA3 -0.257 3.703 3.960 0.001 0.000 0.264 400 G C -0.024 174.884 174.900 0.013 0.000 0.975 400 G CA 0.199 45.302 45.100 0.006 0.000 0.642 400 G HN 0.599 nan 8.290 nan 0.000 0.536 401 K N -0.651 119.744 120.400 -0.009 0.000 2.477 401 K HA 0.696 5.016 4.320 0.001 0.000 0.255 401 K C -0.700 175.829 176.600 -0.119 0.000 0.952 401 K CA -0.941 55.330 56.287 -0.028 0.000 0.826 401 K CB 2.220 34.710 32.500 -0.017 0.000 1.331 401 K HN 0.076 nan 8.250 nan 0.000 0.437 402 L N 2.765 123.875 121.223 -0.189 0.000 2.296 402 L HA 0.422 4.762 4.340 0.001 0.000 0.286 402 L C -0.279 176.378 176.870 -0.356 0.000 1.023 402 L CA -0.785 53.813 54.840 -0.403 0.000 0.812 402 L CB 1.298 42.906 42.059 -0.753 0.000 1.223 402 L HN 0.432 nan 8.230 nan 0.000 0.421 403 L N 3.288 124.286 121.223 -0.375 0.000 2.422 403 L HA 0.212 4.552 4.340 0.001 0.000 0.256 403 L C 0.559 177.266 176.870 -0.273 0.000 1.202 403 L CA -0.091 54.574 54.840 -0.293 0.000 1.119 403 L CB -0.083 41.796 42.059 -0.299 0.000 1.383 403 L HN 0.530 nan 8.230 nan 0.000 0.411 404 F N 2.616 122.475 119.950 -0.151 0.000 2.171 404 F HA -0.008 4.519 4.527 0.001 0.000 0.300 404 F C 1.467 177.199 175.800 -0.114 0.000 1.090 404 F CA 1.155 59.090 58.000 -0.110 0.000 1.293 404 F CB -0.097 38.855 39.000 -0.079 0.000 1.013 404 F HN 0.525 nan 8.300 nan 0.000 0.486 405 A N -1.789 121.035 122.820 0.007 0.000 2.606 405 A HA 0.521 4.841 4.320 0.001 0.000 0.293 405 A C -2.120 175.311 177.584 -0.254 0.000 1.082 405 A CA -1.090 50.862 52.037 -0.142 0.000 0.685 405 A CB 0.485 19.419 19.000 -0.110 0.000 1.284 405 A HN -0.171 nan 8.150 nan 0.000 0.408 406 P HA -0.111 nan 4.420 nan 0.000 0.221 406 P C 0.605 177.762 177.300 -0.239 0.000 1.145 406 P CA 1.671 64.542 63.100 -0.381 0.000 0.795 406 P CB 0.064 31.444 31.700 -0.533 0.000 0.775 407 N N -1.044 117.525 118.700 -0.218 0.000 2.279 407 N HA 0.108 4.849 4.740 0.001 0.000 0.226 407 N C -0.245 175.279 175.510 0.023 0.000 1.126 407 N CA -0.089 52.965 53.050 0.007 0.000 0.846 407 N CB -0.162 38.429 38.487 0.174 0.000 1.050 407 N HN 0.041 nan 8.380 nan 0.000 0.502 408 L N 0.869 122.060 121.223 -0.054 0.000 2.457 408 L HA 0.427 4.768 4.340 0.001 0.000 0.259 408 L C -1.636 175.212 176.870 -0.036 0.000 1.377 408 L CA -0.669 54.135 54.840 -0.061 0.000 0.887 408 L CB 1.085 43.124 42.059 -0.034 0.000 1.085 408 L HN 0.081 nan 8.230 nan 0.000 0.509 409 L N 3.680 124.854 121.223 -0.081 0.000 2.255 409 L HA 0.568 4.909 4.340 0.001 0.000 0.289 409 L C -1.192 175.654 176.870 -0.038 0.000 1.046 409 L CA 0.049 54.825 54.840 -0.106 0.000 0.816 409 L CB 0.809 42.751 42.059 -0.195 0.000 1.197 409 L HN 0.353 nan 8.230 nan 0.000 0.427 410 L N 4.116 125.369 121.223 0.049 0.000 2.296 410 L HA 0.407 4.748 4.340 0.001 0.000 0.286 410 L C -0.135 176.815 176.870 0.134 0.000 1.023 410 L CA -0.891 54.021 54.840 0.120 0.000 0.812 410 L CB 1.678 43.906 42.059 0.282 0.000 1.223 410 L HN 0.548 nan 8.230 nan 0.000 0.421 411 D N 1.984 122.446 120.400 0.104 0.000 2.423 411 D HA -0.022 4.618 4.640 0.001 0.000 0.238 411 D C 1.377 177.798 176.300 0.202 0.000 1.142 411 D CA -0.088 53.975 54.000 0.105 0.000 0.884 411 D CB 0.996 41.831 40.800 0.060 0.000 1.199 411 D HN 0.380 nan 8.370 nan 0.000 0.438 412 R N 2.855 123.466 120.500 0.186 0.000 2.190 412 R HA -0.331 4.010 4.340 0.001 0.000 0.255 412 R C 1.498 177.890 176.300 0.154 0.000 1.143 412 R CA 2.468 58.718 56.100 0.250 0.000 0.965 412 R CB -0.959 29.423 30.300 0.137 0.000 0.889 412 R HN 0.842 nan 8.270 nan 0.000 0.448 413 N N -0.509 118.230 118.700 0.065 0.000 2.453 413 N HA -0.131 4.610 4.740 0.001 0.000 0.183 413 N C 1.345 176.814 175.510 -0.068 0.000 1.041 413 N CA 0.543 53.588 53.050 -0.008 0.000 0.900 413 N CB 0.007 38.494 38.487 -0.000 0.000 0.961 413 N HN 0.220 nan 8.380 nan 0.000 0.443 414 Q N 0.286 120.059 119.800 -0.045 0.000 2.364 414 Q HA -0.025 4.315 4.340 0.001 0.000 0.207 414 Q C 2.048 177.823 176.000 -0.374 0.000 0.970 414 Q CA 1.157 56.894 55.803 -0.110 0.000 0.888 414 Q CB -0.540 28.206 28.738 0.014 0.000 0.951 414 Q HN 0.650 nan 8.270 nan 0.000 0.469 415 G N 1.506 109.877 108.800 -0.716 0.000 2.469 415 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 415 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 415 G C 0.814 175.437 174.900 -0.461 0.000 1.150 415 G CA 0.466 44.935 45.100 -1.052 0.000 0.763 415 G HN 0.281 nan 8.290 nan 0.000 0.561 419 E N 1.905 122.127 120.200 0.037 0.000 2.529 419 E HA 0.362 4.712 4.350 0.001 0.000 0.259 419 E C 1.338 178.000 176.600 0.103 0.000 0.966 419 E CA 1.347 57.773 56.400 0.045 0.000 0.937 419 E CB 0.867 30.596 29.700 0.048 0.000 0.923 419 E HN 2.322 nan 8.360 nan 0.000 0.468 420 G N 2.924 111.708 108.800 -0.026 0.000 2.168 420 G HA2 -0.399 3.561 3.960 0.001 0.000 0.263 420 G HA3 -0.399 3.561 3.960 0.001 0.000 0.263 420 G C 0.773 175.355 174.900 -0.530 0.000 0.977 420 G CA 0.796 45.788 45.100 -0.179 0.000 0.659 420 G HN 0.618 nan 8.290 nan 0.000 0.533 421 M N -0.436 118.964 119.600 -0.334 0.000 2.501 421 M HA 0.408 4.888 4.480 0.001 0.000 0.261 421 M C 2.245 178.419 176.300 -0.210 0.000 1.129 421 M CA 1.277 56.389 55.300 -0.314 0.000 1.126 421 M CB 0.193 32.722 32.600 -0.118 0.000 1.359 421 M HN 0.181 nan 8.290 nan 0.000 0.471 422 V N 1.264 121.055 119.914 -0.205 0.000 2.427 422 V HA -0.197 3.923 4.120 0.001 0.000 0.248 422 V C 2.448 178.539 176.094 -0.006 0.000 1.051 422 V CA 2.664 64.883 62.300 -0.136 0.000 1.048 422 V CB -0.575 31.174 31.823 -0.123 0.000 0.666 422 V HN 0.694 nan 8.190 nan 0.000 0.456 423 E N 0.131 120.305 120.200 -0.042 0.000 2.085 423 E HA -0.248 4.102 4.350 0.001 0.000 0.194 423 E C 1.872 178.495 176.600 0.038 0.000 0.994 423 E CA 1.988 58.385 56.400 -0.005 0.000 0.801 423 E CB -0.494 29.185 29.700 -0.036 0.000 0.743 423 E HN 0.638 nan 8.360 nan 0.000 0.453 424 I N -0.675 119.913 120.570 0.030 0.000 2.353 424 I HA -0.044 4.126 4.170 0.001 0.000 0.248 424 I C 2.416 178.642 176.117 0.182 0.000 1.119 424 I CA 0.785 62.129 61.300 0.073 0.000 1.417 424 I CB -1.196 36.838 38.000 0.057 0.000 1.078 424 I HN 0.157 nan 8.210 nan 0.000 0.421 425 F N 2.314 122.265 119.950 0.001 0.000 2.095 425 F HA -0.238 4.289 4.527 0.001 0.000 0.298 425 F C 2.365 178.169 175.800 0.007 0.000 1.104 425 F CA 1.704 59.719 58.000 0.025 0.000 1.232 425 F CB -0.657 38.364 39.000 0.036 0.000 0.987 425 F HN 0.142 nan 8.300 nan 0.000 0.475 426 D N -0.419 120.109 120.400 0.214 0.000 2.123 426 D HA -0.215 4.426 4.640 0.001 0.000 0.196 426 D C 2.433 178.778 176.300 0.075 0.000 0.992 426 D CA 1.431 55.497 54.000 0.109 0.000 0.833 426 D CB -0.432 40.417 40.800 0.082 0.000 0.954 426 D HN 0.269 nan 8.370 nan 0.000 0.455 427 M N -0.170 119.488 119.600 0.096 0.000 2.117 427 M HA -0.110 4.370 4.480 0.001 0.000 0.262 427 M C 2.298 178.647 176.300 0.082 0.000 1.065 427 M CA 0.968 56.354 55.300 0.143 0.000 1.114 427 M CB -0.204 32.486 32.600 0.150 0.000 1.361 427 M HN 0.001 nan 8.290 nan 0.000 0.408 428 L N -0.001 121.224 121.223 0.003 0.000 2.017 428 L HA -0.214 4.127 4.340 0.001 0.000 0.208 428 L C 2.352 179.156 176.870 -0.111 0.000 1.073 428 L CA 1.169 55.959 54.840 -0.082 0.000 0.745 428 L CB -0.656 41.298 42.059 -0.176 0.000 0.894 428 L HN 0.296 nan 8.230 nan 0.000 0.432 429 L N -0.466 120.700 121.223 -0.095 0.000 2.042 429 L HA -0.222 4.118 4.340 0.001 0.000 0.210 429 L C 2.858 179.682 176.870 -0.078 0.000 1.076 429 L CA 1.224 56.012 54.840 -0.088 0.000 0.749 429 L CB -0.777 41.258 42.059 -0.042 0.000 0.893 429 L HN 0.259 nan 8.230 nan 0.000 0.432 430 A N -0.419 122.368 122.820 -0.055 0.000 1.933 430 A HA -0.186 4.134 4.320 0.001 0.000 0.218 430 A C 2.365 179.865 177.584 -0.139 0.000 1.175 430 A CA 2.264 54.253 52.037 -0.080 0.000 0.628 430 A CB -0.869 18.090 19.000 -0.069 0.000 0.814 430 A HN 0.417 nan 8.150 nan 0.000 0.444 431 T N -0.751 113.715 114.554 -0.146 0.000 2.777 431 T HA -0.109 4.241 4.350 0.001 0.000 0.266 431 T C 2.232 176.686 174.700 -0.410 0.000 1.040 431 T CA 1.543 63.469 62.100 -0.290 0.000 1.141 431 T CB -0.327 68.409 68.868 -0.220 0.000 0.868 431 T HN 0.457 nan 8.240 nan 0.000 0.444 432 S N 0.687 116.243 115.700 -0.239 0.000 2.368 432 S HA -0.121 4.350 4.470 0.001 0.000 0.225 432 S C 2.425 176.972 174.600 -0.089 0.000 1.030 432 S CA 1.371 59.485 58.200 -0.143 0.000 0.999 432 S CB -0.545 62.588 63.200 -0.112 0.000 0.844 432 S HN 0.419 nan 8.310 nan 0.000 0.459 433 S N 0.897 116.538 115.700 -0.098 0.000 2.359 433 S HA -0.157 4.314 4.470 0.001 0.000 0.223 433 S C 1.926 176.498 174.600 -0.047 0.000 1.039 433 S CA 1.737 59.898 58.200 -0.065 0.000 1.042 433 S CB -0.450 62.709 63.200 -0.068 0.000 0.915 433 S HN 0.520 nan 8.310 nan 0.000 0.439 434 R N 0.585 121.027 120.500 -0.096 0.000 2.091 434 R HA -0.068 4.272 4.340 0.001 0.000 0.238 434 R C 1.780 178.126 176.300 0.077 0.000 1.136 434 R CA 1.635 57.697 56.100 -0.063 0.000 0.959 434 R CB -0.734 29.476 30.300 -0.151 0.000 0.856 434 R HN 0.334 nan 8.270 nan 0.000 0.437 435 F N 0.436 120.396 119.950 0.017 0.000 2.171 435 F HA -0.018 4.509 4.527 0.001 0.000 0.300 435 F C 2.407 178.214 175.800 0.011 0.000 1.090 435 F CA 1.144 59.170 58.000 0.043 0.000 1.293 435 F CB -0.772 38.279 39.000 0.086 0.000 1.013 435 F HN 0.081 nan 8.300 nan 0.000 0.486 436 R N -0.168 120.424 120.500 0.154 0.000 2.070 436 R HA -0.170 4.170 4.340 0.001 0.000 0.232 436 R C 2.225 178.548 176.300 0.039 0.000 1.138 436 R CA 1.553 57.680 56.100 0.045 0.000 0.936 436 R CB -0.229 30.063 30.300 -0.013 0.000 0.839 436 R HN 0.112 nan 8.270 nan 0.000 0.429 437 M N -0.222 119.399 119.600 0.036 0.000 2.260 437 M HA -0.203 4.277 4.480 0.001 0.000 0.261 437 M C 1.958 178.283 176.300 0.043 0.000 1.066 437 M CA 1.616 56.931 55.300 0.025 0.000 1.082 437 M CB -0.528 32.080 32.600 0.014 0.000 1.388 437 M HN 0.267 nan 8.290 nan 0.000 0.419 438 M N -0.369 119.281 119.600 0.082 0.000 2.495 438 M HA 0.050 4.530 4.480 0.001 0.000 0.237 438 M C -0.221 176.120 176.300 0.069 0.000 1.131 438 M CA -0.028 55.323 55.300 0.085 0.000 1.032 438 M CB -0.026 32.657 32.600 0.137 0.000 1.513 438 M HN 0.239 nan 8.290 nan 0.000 0.488 439 N N 2.078 120.815 118.700 0.061 0.000 2.705 439 N HA -0.170 4.570 4.740 0.001 0.000 0.255 439 N C -0.627 174.924 175.510 0.068 0.000 1.008 439 N CA 0.387 53.465 53.050 0.047 0.000 0.742 439 N CB -1.555 36.947 38.487 0.025 0.000 0.906 439 N HN 0.280 nan 8.380 nan 0.000 0.541 440 L N 0.728 122.007 121.223 0.093 0.000 2.601 440 L HA -0.075 4.265 4.340 0.001 0.000 0.277 440 L C 0.708 177.685 176.870 0.178 0.000 1.219 440 L CA 0.950 55.831 54.840 0.068 0.000 0.915 440 L CB 0.505 42.515 42.059 -0.081 0.000 1.160 440 L HN 0.120 nan 8.230 nan 0.000 0.494 441 Q N 3.567 123.431 119.800 0.107 0.000 2.227 441 Q HA 0.280 4.620 4.340 0.001 0.000 0.245 441 Q C 1.085 177.113 176.000 0.048 0.000 0.926 441 Q CA 0.365 56.250 55.803 0.136 0.000 0.895 441 Q CB 1.250 30.023 28.738 0.057 0.000 1.230 441 Q HN 0.876 nan 8.270 nan 0.000 0.450 442 G N 1.587 110.447 108.800 0.100 0.000 2.440 442 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 442 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 442 G C 1.000 175.809 174.900 -0.151 0.000 1.154 442 G CA 0.928 45.919 45.100 -0.183 0.000 0.767 442 G HN 0.568 nan 8.290 nan 0.000 0.552 443 E N 0.640 120.809 120.200 -0.051 0.000 2.085 443 E HA -0.069 4.281 4.350 0.001 0.000 0.194 443 E C 2.439 178.993 176.600 -0.077 0.000 0.994 443 E CA 1.343 57.716 56.400 -0.045 0.000 0.801 443 E CB -0.159 29.538 29.700 -0.006 0.000 0.743 443 E HN 0.623 nan 8.360 nan 0.000 0.453 444 E N -0.366 119.786 120.200 -0.079 0.000 2.072 444 E HA -0.149 4.201 4.350 0.001 0.000 0.191 444 E C 1.829 178.334 176.600 -0.158 0.000 0.985 444 E CA 0.737 57.082 56.400 -0.091 0.000 0.801 444 E CB -0.213 29.447 29.700 -0.066 0.000 0.750 444 E HN 0.233 nan 8.360 nan 0.000 0.452 445 F N 2.018 121.714 119.950 -0.423 0.000 2.095 445 F HA -0.241 4.286 4.527 0.000 0.000 0.298 445 F C 2.232 177.801 175.800 -0.384 0.000 1.104 445 F CA 1.640 59.302 58.000 -0.563 0.000 1.232 445 F CB -0.524 37.789 39.000 -1.145 0.000 0.987 445 F HN -0.082 nan 8.300 nan 0.000 0.475 446 V N -1.443 118.157 119.914 -0.524 0.000 2.490 446 V HA -0.267 3.853 4.120 0.001 0.000 0.250 446 V C 2.377 178.303 176.094 -0.280 0.000 1.061 446 V CA 1.768 63.792 62.300 -0.460 0.000 1.064 446 V CB -1.989 29.721 31.823 -0.187 0.000 0.670 446 V HN 0.536 nan 8.190 nan 0.000 0.461 447 C N 0.274 119.456 119.300 -0.197 0.000 2.429 447 C HA 0.019 4.479 4.460 0.001 0.000 0.277 447 C C 2.750 177.666 174.990 -0.124 0.000 1.262 447 C CA 1.195 60.143 59.018 -0.116 0.000 1.733 447 C CB -1.269 26.428 27.740 -0.070 0.000 2.010 447 C HN 0.609 nan 8.230 nan 0.000 0.483 448 L N 0.615 121.728 121.223 -0.184 0.000 2.093 448 L HA -0.140 4.200 4.340 0.001 0.000 0.208 448 L C 2.637 179.422 176.870 -0.142 0.000 1.085 448 L CA 1.437 56.200 54.840 -0.129 0.000 0.755 448 L CB -0.640 41.355 42.059 -0.107 0.000 0.904 448 L HN 0.385 nan 8.230 nan 0.000 0.435 449 K N -0.227 119.991 120.400 -0.303 0.000 2.097 449 K HA -0.119 4.202 4.320 0.001 0.000 0.205 449 K C 2.220 178.855 176.600 0.059 0.000 1.050 449 K CA 1.351 57.499 56.287 -0.232 0.000 0.938 449 K CB 0.114 32.274 32.500 -0.566 0.000 0.718 449 K HN 0.089 nan 8.250 nan 0.000 0.442 450 S N 0.832 116.573 115.700 0.069 0.000 2.387 450 S HA -0.030 4.440 4.470 0.001 0.000 0.226 450 S C 1.777 176.405 174.600 0.047 0.000 1.026 450 S CA 0.885 59.139 58.200 0.089 0.000 0.972 450 S CB -0.146 63.059 63.200 0.010 0.000 0.814 450 S HN 0.255 nan 8.310 nan 0.000 0.477 451 I N 1.347 121.930 120.570 0.022 0.000 2.208 451 I HA -0.213 3.957 4.170 0.001 0.000 0.245 451 I C 1.983 178.129 176.117 0.050 0.000 1.097 451 I CA 1.220 62.538 61.300 0.031 0.000 1.363 451 I CB -0.379 37.633 38.000 0.020 0.000 1.051 451 I HN 0.257 nan 8.210 nan 0.000 0.413 452 I N 0.042 120.643 120.570 0.050 0.000 2.163 452 I HA -0.324 3.846 4.170 0.001 0.000 0.243 452 I C 2.513 178.681 176.117 0.085 0.000 1.085 452 I CA 1.292 62.627 61.300 0.058 0.000 1.347 452 I CB -0.323 37.704 38.000 0.046 0.000 1.044 452 I HN 0.247 nan 8.210 nan 0.000 0.408 453 L N 0.678 121.977 121.223 0.127 0.000 1.989 453 L HA -0.199 4.141 4.340 0.001 0.000 0.211 453 L C 2.255 179.209 176.870 0.141 0.000 1.071 453 L CA 1.954 56.880 54.840 0.143 0.000 0.749 453 L CB -0.478 41.642 42.059 0.102 0.000 0.890 453 L HN 0.132 nan 8.230 nan 0.000 0.431 454 L N -0.568 120.725 121.223 0.117 0.000 2.217 454 L HA -0.133 4.208 4.340 0.001 0.000 0.211 454 L C 2.252 179.179 176.870 0.094 0.000 1.107 454 L CA 1.364 56.282 54.840 0.130 0.000 0.783 454 L CB -0.582 41.532 42.059 0.092 0.000 0.919 454 L HN 0.511 nan 8.230 nan 0.000 0.442 455 N N -0.905 117.838 118.700 0.071 0.000 2.392 455 N HA -0.051 4.689 4.740 0.001 0.000 0.177 455 N C 1.566 177.088 175.510 0.020 0.000 1.066 455 N CA 0.350 53.431 53.050 0.051 0.000 0.895 455 N CB 0.443 38.964 38.487 0.056 0.000 0.988 455 N HN 0.150 nan 8.380 nan 0.000 0.457 456 S N -0.752 114.960 115.700 0.021 0.000 2.425 456 S HA 0.071 4.542 4.470 0.001 0.000 0.225 456 S C 1.646 176.218 174.600 -0.046 0.000 1.024 456 S CA 0.640 58.836 58.200 -0.008 0.000 0.951 456 S CB 0.225 63.422 63.200 -0.005 0.000 0.796 456 S HN 0.466 nan 8.310 nan 0.000 0.498 457 G N 0.437 109.205 108.800 -0.054 0.000 3.088 457 G HA2 0.077 4.037 3.960 0.001 0.000 0.217 457 G HA3 0.077 4.037 3.960 0.001 0.000 0.217 457 G C 1.176 175.855 174.900 -0.368 0.000 1.159 457 G CA 0.042 45.079 45.100 -0.105 0.000 0.760 457 G HN 0.351 nan 8.290 nan 0.000 0.550 458 V N 0.203 119.900 119.914 -0.361 0.000 2.515 458 V HA -0.098 4.022 4.120 0.001 0.000 0.250 458 V C 2.623 178.383 176.094 -0.557 0.000 1.058 458 V CA 2.597 64.536 62.300 -0.602 0.000 1.064 458 V CB -0.587 31.123 31.823 -0.188 0.000 0.675 458 V HN 0.614 nan 8.190 nan 0.000 0.461 459 Y N -0.238 119.900 120.300 -0.270 0.000 2.420 459 Y HA 0.014 4.564 4.550 0.001 0.000 0.292 459 Y C 2.344 178.167 175.900 -0.129 0.000 1.119 459 Y CA 1.386 59.408 58.100 -0.130 0.000 1.229 459 Y CB -0.998 37.438 38.460 -0.040 0.000 1.026 459 Y HN 0.533 nan 8.280 nan 0.000 0.554 460 T N -2.212 112.254 114.554 -0.147 0.000 3.287 460 T HA 0.344 4.695 4.350 0.001 0.000 0.253 460 T C -0.033 174.635 174.700 -0.052 0.000 0.975 460 T CA -0.438 61.654 62.100 -0.014 0.000 0.912 460 T CB -1.505 67.442 68.868 0.131 0.000 1.071 460 T HN 0.186 nan 8.240 nan 0.000 0.578 461 F N 1.360 121.296 119.950 -0.024 0.000 2.239 461 F HA 0.606 5.133 4.527 0.000 0.000 0.288 461 F C 1.617 177.371 175.800 -0.076 0.000 1.225 461 F CA -1.798 56.123 58.000 -0.132 0.000 1.162 461 F CB -0.777 38.179 39.000 -0.073 0.000 1.484 461 F HN 0.216 nan 8.300 nan 0.000 0.512 462 L N -0.393 120.923 121.223 0.154 0.000 2.456 462 L HA 0.557 4.898 4.340 0.001 0.000 0.266 462 L C 0.491 177.417 176.870 0.093 0.000 1.258 462 L CA 0.065 54.947 54.840 0.070 0.000 0.823 462 L CB -1.273 40.786 42.059 0.000 0.000 1.100 462 L HN 1.056 nan 8.230 nan 0.000 0.531 463 S N -2.015 113.717 115.700 0.054 0.000 2.570 463 S HA 0.828 5.298 4.470 0.001 0.000 0.270 463 S C 0.818 175.436 174.600 0.030 0.000 1.149 463 S CA 0.387 58.620 58.200 0.054 0.000 0.837 463 S CB 0.784 64.017 63.200 0.055 0.000 1.124 463 S HN 2.802 nan 8.310 nan 0.000 0.465 464 S N -0.649 115.068 115.700 0.028 0.000 2.929 464 S HA -0.115 4.355 4.470 0.001 0.000 0.271 464 S C 0.736 175.339 174.600 0.005 0.000 1.295 464 S CA 1.828 60.037 58.200 0.015 0.000 1.277 464 S CB -2.244 60.963 63.200 0.012 0.000 1.557 464 S HN 1.784 nan 8.310 nan 0.000 0.666 465 T N 1.057 115.611 114.554 -0.000 0.000 2.882 465 T HA 0.651 5.001 4.350 0.001 0.000 0.287 465 T C 1.667 176.358 174.700 -0.016 0.000 0.992 465 T CA -0.074 62.016 62.100 -0.017 0.000 1.076 465 T CB 0.510 69.357 68.868 -0.035 0.000 0.961 465 T HN 0.407 nan 8.240 nan 0.000 0.490 466 L N 3.114 124.323 121.223 -0.024 0.000 2.083 466 L HA -0.037 4.304 4.340 0.001 0.000 0.209 466 L C 2.592 179.440 176.870 -0.037 0.000 1.083 466 L CA 1.126 55.952 54.840 -0.023 0.000 0.752 466 L CB -0.512 41.531 42.059 -0.026 0.000 0.899 466 L HN 0.543 nan 8.230 nan 0.000 0.433 467 K N 0.957 121.322 120.400 -0.060 0.000 2.063 467 K HA -0.169 4.151 4.320 0.001 0.000 0.208 467 K C 2.319 178.862 176.600 -0.095 0.000 1.048 467 K CA 1.900 58.133 56.287 -0.089 0.000 0.928 467 K CB -0.300 32.127 32.500 -0.121 0.000 0.713 467 K HN 0.389 nan 8.250 nan 0.000 0.442 468 S N 0.284 115.941 115.700 -0.072 0.000 2.383 468 S HA -0.147 4.323 4.470 0.001 0.000 0.227 468 S C 1.942 176.559 174.600 0.028 0.000 1.026 468 S CA 1.027 59.207 58.200 -0.034 0.000 0.981 468 S CB -0.696 62.528 63.200 0.040 0.000 0.818 468 S HN 0.298 nan 8.310 nan 0.000 0.472 469 L N 2.280 123.517 121.223 0.024 0.000 2.013 469 L HA -0.136 4.204 4.340 0.001 0.000 0.212 469 L C 2.523 179.413 176.870 0.032 0.000 1.073 469 L CA 2.082 56.946 54.840 0.040 0.000 0.753 469 L CB -0.773 41.302 42.059 0.026 0.000 0.890 469 L HN 0.206 nan 8.230 nan 0.000 0.432 470 E N -0.435 119.765 120.200 0.001 0.000 2.047 470 E HA -0.199 4.151 4.350 0.001 0.000 0.191 470 E C 2.124 178.726 176.600 0.003 0.000 0.987 470 E CA 1.106 57.503 56.400 -0.005 0.000 0.799 470 E CB -0.362 29.314 29.700 -0.040 0.000 0.752 470 E HN 0.520 nan 8.360 nan 0.000 0.449 471 E N 1.339 121.515 120.200 -0.040 0.000 2.070 471 E HA -0.172 4.178 4.350 0.001 0.000 0.197 471 E C 2.013 178.645 176.600 0.053 0.000 1.004 471 E CA 1.198 57.572 56.400 -0.044 0.000 0.805 471 E CB -0.245 29.326 29.700 -0.215 0.000 0.744 471 E HN 0.235 nan 8.360 nan 0.000 0.451 472 K N 0.268 120.710 120.400 0.070 0.000 2.057 472 K HA -0.155 4.166 4.320 0.001 0.000 0.207 472 K C 2.020 178.552 176.600 -0.114 0.000 1.049 472 K CA 1.397 57.665 56.287 -0.032 0.000 0.931 472 K CB -0.200 32.316 32.500 0.028 0.000 0.714 472 K HN 0.069 nan 8.250 nan 0.000 0.440 473 D N 0.030 120.456 120.400 0.043 0.000 2.104 473 D HA -0.214 4.426 4.640 0.001 0.000 0.194 473 D C 1.918 178.274 176.300 0.093 0.000 0.994 473 D CA 1.331 55.390 54.000 0.098 0.000 0.830 473 D CB 0.065 40.923 40.800 0.097 0.000 0.959 473 D HN 0.229 nan 8.370 nan 0.000 0.452 474 H N -0.307 118.756 119.070 -0.011 0.000 2.353 474 H HA -0.038 4.518 4.556 0.000 0.000 0.300 474 H C 2.017 177.341 175.328 -0.007 0.000 1.090 474 H CA 1.710 57.752 56.048 -0.010 0.000 1.327 474 H CB -0.289 29.456 29.762 -0.028 0.000 1.383 474 H HN 0.230 nan 8.280 nan 0.000 0.508 475 I N -0.510 120.020 120.570 -0.067 0.000 2.179 475 I HA -0.326 3.844 4.170 0.001 0.000 0.242 475 I C 2.159 178.225 176.117 -0.085 0.000 1.088 475 I CA 1.767 62.999 61.300 -0.113 0.000 1.357 475 I CB -0.441 37.517 38.000 -0.071 0.000 1.051 475 I HN 0.438 nan 8.210 nan 0.000 0.409 476 H N 0.117 119.192 119.070 0.008 0.000 2.387 476 H HA -0.121 4.436 4.556 0.001 0.000 0.299 476 H C 2.430 177.740 175.328 -0.030 0.000 1.099 476 H CA 1.018 57.065 56.048 -0.001 0.000 1.315 476 H CB 0.012 29.785 29.762 0.018 0.000 1.380 476 H HN 0.236 nan 8.280 nan 0.000 0.513 477 R N 0.178 120.710 120.500 0.053 0.000 2.075 477 R HA -0.088 4.252 4.340 0.001 0.000 0.232 477 R C 2.341 178.601 176.300 -0.066 0.000 1.126 477 R CA 1.241 57.334 56.100 -0.010 0.000 0.963 477 R CB -0.228 30.059 30.300 -0.021 0.000 0.858 477 R HN 0.174 nan 8.270 nan 0.000 0.435 478 V N 1.752 121.575 119.914 -0.151 0.000 2.358 478 V HA -0.214 3.906 4.120 0.001 0.000 0.246 478 V C 2.398 178.465 176.094 -0.045 0.000 1.047 478 V CA 1.541 63.764 62.300 -0.127 0.000 1.035 478 V CB -0.498 31.213 31.823 -0.186 0.000 0.658 478 V HN 0.247 nan 8.190 nan 0.000 0.452 479 L N -0.052 121.167 121.223 -0.006 0.000 2.013 479 L HA -0.237 4.104 4.340 0.001 0.000 0.212 479 L C 2.464 179.345 176.870 0.020 0.000 1.073 479 L CA 1.781 56.637 54.840 0.027 0.000 0.753 479 L CB -0.878 41.229 42.059 0.080 0.000 0.890 479 L HN 0.335 nan 8.230 nan 0.000 0.432 480 D N -0.088 120.325 120.400 0.021 0.000 2.133 480 D HA -0.198 4.442 4.640 0.001 0.000 0.195 480 D C 2.217 178.519 176.300 0.003 0.000 0.997 480 D CA 1.086 55.094 54.000 0.012 0.000 0.840 480 D CB -0.148 40.659 40.800 0.012 0.000 0.947 480 D HN 0.127 nan 8.370 nan 0.000 0.452 481 K N 0.490 120.885 120.400 -0.009 0.000 2.057 481 K HA -0.055 4.265 4.320 0.001 0.000 0.207 481 K C 2.328 178.922 176.600 -0.010 0.000 1.049 481 K CA 0.427 56.705 56.287 -0.015 0.000 0.931 481 K CB -0.384 32.100 32.500 -0.027 0.000 0.714 481 K HN 0.270 nan 8.250 nan 0.000 0.440 482 I N 0.484 121.049 120.570 -0.008 0.000 2.252 482 I HA -0.240 3.931 4.170 0.001 0.000 0.245 482 I C 2.127 178.249 176.117 0.007 0.000 1.102 482 I CA 1.131 62.428 61.300 -0.005 0.000 1.385 482 I CB -0.500 37.495 38.000 -0.008 0.000 1.064 482 I HN 0.098 nan 8.210 nan 0.000 0.414 483 T N 0.359 114.922 114.554 0.014 0.000 2.684 483 T HA -0.208 4.142 4.350 0.001 0.000 0.267 483 T C 1.513 176.233 174.700 0.033 0.000 1.036 483 T CA 1.802 63.917 62.100 0.024 0.000 1.148 483 T CB -0.381 68.501 68.868 0.024 0.000 0.863 483 T HN 0.312 nan 8.240 nan 0.000 0.436 484 D N 0.815 121.232 120.400 0.028 0.000 2.158 484 D HA -0.084 4.556 4.640 0.001 0.000 0.197 484 D C 2.313 178.647 176.300 0.056 0.000 0.995 484 D CA 1.285 55.307 54.000 0.037 0.000 0.846 484 D CB -0.664 40.145 40.800 0.014 0.000 0.941 484 D HN 0.363 nan 8.370 nan 0.000 0.456 485 T N 0.982 115.558 114.554 0.036 0.000 2.708 485 T HA -0.067 4.283 4.350 0.001 0.000 0.266 485 T C 2.257 177.006 174.700 0.081 0.000 1.037 485 T CA 0.472 62.602 62.100 0.051 0.000 1.146 485 T CB -0.319 68.557 68.868 0.014 0.000 0.865 485 T HN 0.117 nan 8.240 nan 0.000 0.435 486 L N 0.561 121.813 121.223 0.048 0.000 1.989 486 L HA -0.114 4.226 4.340 0.001 0.000 0.211 486 L C 2.547 179.447 176.870 0.051 0.000 1.071 486 L CA 1.085 55.948 54.840 0.038 0.000 0.749 486 L CB -0.555 41.519 42.059 0.025 0.000 0.890 486 L HN 0.237 nan 8.230 nan 0.000 0.431 487 I N -0.586 120.023 120.570 0.065 0.000 2.208 487 I HA -0.341 3.829 4.170 0.001 0.000 0.245 487 I C 2.506 178.661 176.117 0.064 0.000 1.097 487 I CA 1.741 63.079 61.300 0.063 0.000 1.363 487 I CB -1.291 36.758 38.000 0.083 0.000 1.051 487 I HN 0.396 nan 8.210 nan 0.000 0.413 488 H N 1.157 120.231 119.070 0.006 0.000 2.352 488 H HA -0.130 4.426 4.556 0.000 0.000 0.299 488 H C 2.230 177.557 175.328 -0.002 0.000 1.097 488 H CA 1.684 57.733 56.048 0.002 0.000 1.311 488 H CB -0.156 29.608 29.762 0.002 0.000 1.377 488 H HN 0.215 nan 8.280 nan 0.000 0.504 489 L N -0.627 120.594 121.223 -0.003 0.000 2.046 489 L HA -0.209 4.132 4.340 0.001 0.000 0.208 489 L C 2.607 179.428 176.870 -0.083 0.000 1.077 489 L CA 1.584 56.393 54.840 -0.051 0.000 0.747 489 L CB -0.371 41.692 42.059 0.007 0.000 0.896 489 L HN 0.390 nan 8.230 nan 0.000 0.432 490 M N -0.799 118.768 119.600 -0.055 0.000 2.132 490 M HA -0.151 4.330 4.480 0.001 0.000 0.263 490 M C 2.519 178.769 176.300 -0.084 0.000 1.065 490 M CA 1.788 57.056 55.300 -0.055 0.000 1.122 490 M CB -0.491 32.088 32.600 -0.035 0.000 1.365 490 M HN 0.302 nan 8.290 nan 0.000 0.411 491 A N 0.080 122.835 122.820 -0.108 0.000 1.930 491 A HA -0.160 4.161 4.320 0.001 0.000 0.217 491 A C 2.197 179.693 177.584 -0.146 0.000 1.175 491 A CA 2.000 53.967 52.037 -0.116 0.000 0.627 491 A CB -0.645 18.294 19.000 -0.102 0.000 0.815 491 A HN 0.343 nan 8.150 nan 0.000 0.443 492 K N -0.353 119.911 120.400 -0.227 0.000 2.211 492 K HA 0.109 4.430 4.320 0.001 0.000 0.203 492 K C 1.942 178.475 176.600 -0.111 0.000 1.050 492 K CA 1.327 57.490 56.287 -0.206 0.000 0.945 492 K CB -0.712 31.612 32.500 -0.294 0.000 0.732 492 K HN 0.716 nan 8.250 nan 0.000 0.451 493 A N -1.229 121.537 122.820 -0.091 0.000 2.251 493 A HA 0.435 4.755 4.320 0.001 0.000 0.209 493 A C 1.694 179.250 177.584 -0.047 0.000 1.187 493 A CA 1.005 53.009 52.037 -0.055 0.000 0.823 493 A CB -0.408 18.567 19.000 -0.042 0.000 0.846 493 A HN 1.063 nan 8.150 nan 0.000 0.486 494 G N -1.457 107.310 108.800 -0.055 0.000 2.211 494 G HA2 -0.156 3.804 3.960 0.001 0.000 0.201 494 G HA3 -0.156 3.804 3.960 0.001 0.000 0.201 494 G C 0.138 175.010 174.900 -0.046 0.000 0.997 494 G CA -0.076 44.997 45.100 -0.045 0.000 0.652 494 G HN 0.359 nan 8.290 nan 0.000 0.500 495 L N 2.519 123.710 121.223 -0.053 0.000 2.461 495 L HA 0.425 4.765 4.340 0.001 0.000 0.272 495 L C 1.704 178.532 176.870 -0.070 0.000 1.197 495 L CA 0.218 55.024 54.840 -0.057 0.000 0.836 495 L CB 0.294 42.317 42.059 -0.060 0.000 1.105 495 L HN 0.421 nan 8.230 nan 0.000 0.477 496 T N -0.923 113.589 114.554 -0.070 0.000 2.802 496 T HA 0.173 4.523 4.350 0.001 0.000 0.305 496 T C 1.385 175.999 174.700 -0.143 0.000 1.053 496 T CA -0.618 61.434 62.100 -0.081 0.000 1.058 496 T CB 0.809 69.640 68.868 -0.062 0.000 0.988 496 T HN 0.476 nan 8.240 nan 0.000 0.539 497 L N 0.489 121.617 121.223 -0.159 0.000 1.990 497 L HA -0.207 4.133 4.340 0.001 0.000 0.213 497 L C 3.268 179.809 176.870 -0.548 0.000 1.072 497 L CA 2.054 56.699 54.840 -0.324 0.000 0.755 497 L CB -0.700 41.274 42.059 -0.142 0.000 0.889 497 L HN 0.862 nan 8.230 nan 0.000 0.432 498 Q N -0.159 119.497 119.800 -0.239 0.000 2.061 498 Q HA -0.296 4.045 4.340 0.001 0.000 0.204 498 Q C 2.242 178.165 176.000 -0.128 0.000 0.984 498 Q CA 1.975 57.704 55.803 -0.123 0.000 0.846 498 Q CB -0.040 28.682 28.738 -0.026 0.000 0.902 498 Q HN 0.552 nan 8.270 nan 0.000 0.421 499 Q N -0.358 119.371 119.800 -0.118 0.000 2.167 499 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 499 Q C 2.098 178.041 176.000 -0.094 0.000 0.970 499 Q CA 1.418 57.174 55.803 -0.078 0.000 0.855 499 Q CB 0.088 28.790 28.738 -0.060 0.000 0.911 499 Q HN 0.469 nan 8.270 nan 0.000 0.438 500 Q N -0.545 119.146 119.800 -0.181 0.000 2.016 500 Q HA -0.176 4.164 4.340 0.001 0.000 0.200 500 Q C 1.752 177.705 176.000 -0.077 0.000 0.978 500 Q CA 1.640 57.352 55.803 -0.152 0.000 0.833 500 Q CB -0.088 28.521 28.738 -0.214 0.000 0.895 500 Q HN 0.648 nan 8.270 nan 0.000 0.427 501 H N -0.096 118.979 119.070 0.007 0.000 2.387 501 H HA -0.103 4.454 4.556 0.000 0.000 0.299 501 H C 2.043 177.378 175.328 0.011 0.000 1.090 501 H CA 1.022 57.076 56.048 0.009 0.000 1.332 501 H CB 0.025 29.791 29.762 0.007 0.000 1.386 501 H HN 0.261 nan 8.280 nan 0.000 0.516 502 Q N 0.525 120.375 119.800 0.083 0.000 2.079 502 Q HA -0.135 4.206 4.340 0.001 0.000 0.200 502 Q C 2.427 178.455 176.000 0.047 0.000 0.974 502 Q CA 1.054 56.892 55.803 0.057 0.000 0.840 502 Q CB 0.002 28.759 28.738 0.031 0.000 0.898 502 Q HN 0.399 nan 8.270 nan 0.000 0.430 503 R N 0.428 120.947 120.500 0.033 0.000 2.066 503 R HA -0.153 4.188 4.340 0.001 0.000 0.232 503 R C 2.285 178.614 176.300 0.048 0.000 1.131 503 R CA 0.883 57.004 56.100 0.035 0.000 0.955 503 R CB -0.271 30.041 30.300 0.020 0.000 0.851 503 R HN 0.197 nan 8.270 nan 0.000 0.432 504 L N 0.967 122.222 121.223 0.052 0.000 2.013 504 L HA -0.182 4.159 4.340 0.001 0.000 0.212 504 L C 2.289 179.195 176.870 0.060 0.000 1.073 504 L CA 2.360 57.235 54.840 0.058 0.000 0.753 504 L CB -0.788 41.316 42.059 0.074 0.000 0.890 504 L HN 0.283 nan 8.230 nan 0.000 0.432 505 A N -1.303 121.555 122.820 0.063 0.000 1.883 505 A HA -0.291 4.029 4.320 0.001 0.000 0.217 505 A C 2.200 179.816 177.584 0.053 0.000 1.186 505 A CA 1.965 54.034 52.037 0.052 0.000 0.624 505 A CB -0.670 18.360 19.000 0.048 0.000 0.822 505 A HN 0.674 nan 8.150 nan 0.000 0.444 506 Q N -0.493 119.341 119.800 0.056 0.000 2.096 506 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 506 Q C 2.110 178.165 176.000 0.091 0.000 0.982 506 Q CA 1.594 57.435 55.803 0.063 0.000 0.850 506 Q CB -0.334 28.440 28.738 0.061 0.000 0.901 506 Q HN 0.694 nan 8.270 nan 0.000 0.422 507 L N 0.051 121.333 121.223 0.098 0.000 2.056 507 L HA -0.190 4.151 4.340 0.001 0.000 0.207 507 L C 2.224 179.166 176.870 0.121 0.000 1.078 507 L CA 0.950 55.868 54.840 0.131 0.000 0.749 507 L CB -0.375 41.738 42.059 0.090 0.000 0.901 507 L HN 0.277 nan 8.230 nan 0.000 0.433 508 L N -0.684 120.589 121.223 0.083 0.000 2.217 508 L HA -0.176 4.164 4.340 0.001 0.000 0.211 508 L C 2.413 179.326 176.870 0.071 0.000 1.107 508 L CA 0.769 55.652 54.840 0.071 0.000 0.783 508 L CB -0.366 41.724 42.059 0.051 0.000 0.919 508 L HN 0.273 nan 8.230 nan 0.000 0.442 509 L N -0.366 120.896 121.223 0.066 0.000 2.201 509 L HA -0.172 4.168 4.340 0.001 0.000 0.212 509 L C 2.398 179.311 176.870 0.072 0.000 1.105 509 L CA 1.050 55.923 54.840 0.055 0.000 0.775 509 L CB -0.274 41.806 42.059 0.036 0.000 0.913 509 L HN 0.238 nan 8.230 nan 0.000 0.440 510 I N -0.349 120.280 120.570 0.098 0.000 2.394 510 I HA -0.285 3.885 4.170 0.001 0.000 0.251 510 I C 2.291 178.491 176.117 0.139 0.000 1.136 510 I CA 1.043 62.412 61.300 0.115 0.000 1.425 510 I CB -0.155 37.937 38.000 0.153 0.000 1.079 510 I HN 0.234 nan 8.210 nan 0.000 0.425 511 L N 0.395 121.695 121.223 0.128 0.000 2.127 511 L HA -0.201 4.139 4.340 0.001 0.000 0.211 511 L C 2.708 179.628 176.870 0.082 0.000 1.089 511 L CA 1.688 56.591 54.840 0.105 0.000 0.757 511 L CB -0.727 41.382 42.059 0.084 0.000 0.899 511 L HN 0.402 nan 8.230 nan 0.000 0.434 512 S N -2.070 113.680 115.700 0.082 0.000 2.436 512 S HA -0.198 4.272 4.470 0.001 0.000 0.228 512 S C 1.846 176.505 174.600 0.098 0.000 1.014 512 S CA 0.632 58.874 58.200 0.070 0.000 0.950 512 S CB -0.436 62.796 63.200 0.052 0.000 0.784 512 S HN 0.463 nan 8.310 nan 0.000 0.504 513 H N 1.793 120.876 119.070 0.022 0.000 2.389 513 H HA 0.191 4.747 4.556 0.001 0.000 0.299 513 H C 1.686 177.049 175.328 0.058 0.000 1.081 513 H CA 1.790 57.856 56.048 0.031 0.000 1.345 513 H CB -0.475 29.279 29.762 -0.013 0.000 1.393 513 H HN 0.425 nan 8.280 nan 0.000 0.520 514 I N -0.298 120.286 120.570 0.023 0.000 2.286 514 I HA -0.235 3.935 4.170 0.001 0.000 0.248 514 I C 2.581 178.659 176.117 -0.066 0.000 1.115 514 I CA 1.240 62.518 61.300 -0.037 0.000 1.392 514 I CB -0.173 37.848 38.000 0.035 0.000 1.065 514 I HN 0.161 nan 8.210 nan 0.000 0.418 515 R N 0.514 121.001 120.500 -0.023 0.000 2.081 515 R HA -0.253 4.087 4.340 0.001 0.000 0.235 515 R C 2.364 178.638 176.300 -0.044 0.000 1.131 515 R CA 1.868 57.949 56.100 -0.031 0.000 0.960 515 R CB -0.696 29.605 30.300 0.002 0.000 0.856 515 R HN 0.395 nan 8.270 nan 0.000 0.436 516 H N -0.298 118.690 119.070 -0.136 0.000 2.319 516 H HA -0.068 4.488 4.556 0.001 0.000 0.299 516 H C 1.840 177.050 175.328 -0.196 0.000 1.092 516 H CA 2.649 58.603 56.048 -0.157 0.000 1.302 516 H CB -0.112 29.547 29.762 -0.171 0.000 1.373 516 H HN 0.186 nan 8.280 nan 0.000 0.497 517 M N -0.944 118.478 119.600 -0.296 0.000 2.080 517 M HA -0.203 4.278 4.480 0.001 0.000 0.260 517 M C 2.657 178.824 176.300 -0.220 0.000 1.068 517 M CA 1.775 56.904 55.300 -0.286 0.000 1.109 517 M CB -0.362 32.098 32.600 -0.233 0.000 1.342 517 M HN 0.324 nan 8.290 nan 0.000 0.405 518 S N 0.590 116.174 115.700 -0.192 0.000 2.370 518 S HA -0.168 4.302 4.470 0.001 0.000 0.226 518 S C 1.410 175.895 174.600 -0.192 0.000 1.033 518 S CA 2.037 60.118 58.200 -0.198 0.000 1.011 518 S CB -0.410 62.667 63.200 -0.204 0.000 0.852 518 S HN 0.515 nan 8.310 nan 0.000 0.457 519 N N 0.353 118.940 118.700 -0.189 0.000 2.188 519 N HA -0.014 4.726 4.740 0.001 0.000 0.184 519 N C 1.780 177.191 175.510 -0.166 0.000 1.018 519 N CA 1.069 54.021 53.050 -0.163 0.000 0.858 519 N CB -0.124 38.276 38.487 -0.146 0.000 0.989 519 N HN 0.184 nan 8.380 nan 0.000 0.426 520 K N 0.527 120.782 120.400 -0.243 0.000 2.097 520 K HA 0.040 4.361 4.320 0.001 0.000 0.205 520 K C 1.940 178.504 176.600 -0.060 0.000 1.050 520 K CA 0.916 57.091 56.287 -0.186 0.000 0.938 520 K CB -0.876 31.460 32.500 -0.272 0.000 0.718 520 K HN 0.226 nan 8.250 nan 0.000 0.442 521 G N 0.505 109.267 108.800 -0.063 0.000 2.459 521 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 521 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 521 G C 1.406 176.333 174.900 0.046 0.000 1.183 521 G CA 1.017 46.129 45.100 0.020 0.000 0.776 521 G HN 0.129 nan 8.290 nan 0.000 0.552 522 M N 0.516 120.104 119.600 -0.021 0.000 2.106 522 M HA -0.069 4.411 4.480 0.001 0.000 0.259 522 M C 2.254 178.604 176.300 0.083 0.000 1.068 522 M CA 1.393 56.709 55.300 0.027 0.000 1.100 522 M CB -1.104 31.488 32.600 -0.014 0.000 1.351 522 M HN 0.471 nan 8.290 nan 0.000 0.404 523 E N -0.817 119.411 120.200 0.047 0.000 2.077 523 E HA -0.229 4.121 4.350 0.001 0.000 0.193 523 E C 2.152 178.839 176.600 0.145 0.000 0.989 523 E CA 1.130 57.566 56.400 0.059 0.000 0.800 523 E CB -0.130 29.574 29.700 0.006 0.000 0.746 523 E HN 0.606 nan 8.360 nan 0.000 0.452 524 H N 0.068 119.163 119.070 0.040 0.000 2.363 524 H HA -0.049 4.507 4.556 0.001 0.000 0.301 524 H C 2.200 177.574 175.328 0.077 0.000 1.074 524 H CA 1.119 57.197 56.048 0.050 0.000 1.354 524 H CB 0.124 29.904 29.762 0.029 0.000 1.397 524 H HN 0.192 nan 8.280 nan 0.000 0.516 525 L N -0.079 121.124 121.223 -0.034 0.000 2.005 525 L HA -0.223 4.118 4.340 0.001 0.000 0.207 525 L C 2.630 179.505 176.870 0.009 0.000 1.072 525 L CA 1.444 56.245 54.840 -0.065 0.000 0.744 525 L CB -0.775 41.320 42.059 0.060 0.000 0.895 525 L HN 0.284 nan 8.230 nan 0.000 0.433 526 Y N 1.161 121.452 120.300 -0.015 0.000 2.193 526 Y HA -0.337 4.213 4.550 0.001 0.000 0.285 526 Y C 2.854 178.743 175.900 -0.017 0.000 1.166 526 Y CA 1.703 59.803 58.100 0.001 0.000 1.181 526 Y CB -0.281 38.191 38.460 0.019 0.000 0.976 526 Y HN 0.287 nan 8.280 nan 0.000 0.520 527 S N -0.547 115.268 115.700 0.192 0.000 2.515 527 S HA 0.003 4.474 4.470 0.001 0.000 0.231 527 S C 0.856 175.445 174.600 -0.020 0.000 0.987 527 S CA 0.091 58.363 58.200 0.121 0.000 0.936 527 S CB -0.542 62.743 63.200 0.142 0.000 0.766 527 S HN 0.385 nan 8.310 nan 0.000 0.528 528 M N 0.000 119.543 119.600 -0.095 0.000 2.572 528 M HA 0.000 4.480 4.480 0.001 0.000 0.227 528 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 528 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 528 M HN 0.000 nan 8.290 nan 0.000 0.411