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 3dxb_1_D DATA FIRST_RESID 341 DATA SEQUENCE HHPMSDKIIH LTDDSFDTDV LKADGAILVD FWAEWCGPCK MIAPILDEIA DATA SEQUENCE DEYQGKLTVA KLNIDQNPGT APKYGIRGIP TLLLFKNGEV AATKVGALSK DATA SEQUENCE GQLKEFLDAN LAGSAMESTV MVLRNMVDPK DIDDDLEGEV TEECGKFGAV DATA SEQUENCE NRVIIYQEKQ GEEEDAEIIV KIFVEFSIAS ETHKAIQALN GRWFAGRKVV DATA SEQUENCE AEVYDQERFD NSDLSA 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 341 H HA 0.000 nan 4.556 nan 0.000 0.296 341 H C 0.000 175.326 175.328 -0.004 0.000 0.993 341 H CA 0.000 56.047 56.048 -0.003 0.000 1.023 341 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 342 H N 0.277 119.345 119.070 -0.003 0.000 2.984 342 H HA 0.739 5.296 4.556 0.001 0.000 0.298 342 H C -3.306 172.020 175.328 -0.003 0.000 1.378 342 H CA -0.595 55.451 56.048 -0.004 0.000 1.241 342 H CB 0.164 29.924 29.762 -0.004 0.000 1.894 342 H HN 0.854 nan 8.280 nan 0.000 0.511 343 P HA 0.453 nan 4.420 nan 0.000 0.293 343 P C -0.111 177.187 177.300 -0.003 0.000 1.304 343 P CA -0.771 62.327 63.100 -0.003 0.000 0.767 343 P CB 0.574 32.271 31.700 -0.005 0.000 1.247 344 M N 1.054 120.653 119.600 -0.003 0.000 2.497 344 M HA 0.184 4.664 4.480 0.001 0.000 0.336 344 M C 0.179 176.479 176.300 0.000 0.000 1.378 344 M CA 0.296 55.595 55.300 -0.002 0.000 1.375 344 M CB -1.161 31.437 32.600 -0.003 0.000 1.337 344 M HN 0.442 nan 8.290 nan 0.000 0.461 345 S N 0.985 116.686 115.700 0.002 0.000 2.795 345 S HA 0.527 4.998 4.470 0.001 0.000 0.308 345 S C -0.422 174.184 174.600 0.011 0.000 1.098 345 S CA -0.969 57.235 58.200 0.007 0.000 0.934 345 S CB 1.457 64.662 63.200 0.008 0.000 1.300 345 S HN 0.509 nan 8.310 nan 0.000 0.566 346 D N 0.736 121.151 120.400 0.025 0.000 2.339 346 D HA 0.278 4.919 4.640 0.001 0.000 0.256 346 D C 0.383 176.692 176.300 0.015 0.000 1.214 346 D CA -0.095 53.931 54.000 0.043 0.000 0.877 346 D CB 0.811 41.678 40.800 0.111 0.000 1.111 346 D HN 0.350 nan 8.370 nan 0.000 0.478 347 K N 3.035 123.428 120.400 -0.012 0.000 2.356 347 K HA 0.183 4.503 4.320 0.001 0.000 0.195 347 K C 0.639 177.185 176.600 -0.090 0.000 1.037 347 K CA -0.059 56.205 56.287 -0.038 0.000 1.014 347 K CB 0.464 32.947 32.500 -0.029 0.000 0.815 347 K HN 0.514 nan 8.250 nan 0.000 0.507 348 I N 2.319 122.806 120.570 -0.138 0.000 2.529 348 I HA 0.081 4.252 4.170 0.001 0.000 0.284 348 I C 0.381 176.220 176.117 -0.464 0.000 1.082 348 I CA -0.415 60.707 61.300 -0.296 0.000 1.406 348 I CB 0.541 38.330 38.000 -0.352 0.000 1.405 348 I HN -0.174 nan 8.210 nan 0.000 0.548 349 I N 5.841 126.175 120.570 -0.393 0.000 2.371 349 I HA 0.126 4.296 4.170 0.001 0.000 0.290 349 I C 0.055 175.922 176.117 -0.417 0.000 1.028 349 I CA -0.367 60.739 61.300 -0.324 0.000 1.345 349 I CB 0.211 38.093 38.000 -0.196 0.000 1.407 349 I HN 0.438 nan 8.210 nan 0.000 0.501 350 H N 7.603 126.662 119.070 -0.017 0.000 2.690 350 H HA 0.389 4.945 4.556 0.001 0.000 0.289 350 H C -0.213 175.131 175.328 0.026 0.000 1.089 350 H CA -0.466 55.596 56.048 0.023 0.000 1.299 350 H CB 0.618 30.406 29.762 0.044 0.000 1.405 350 H HN 0.400 nan 8.280 nan 0.000 0.463 351 L N 2.430 123.710 121.223 0.095 0.000 2.456 351 L HA 0.326 4.667 4.340 0.001 0.000 0.257 351 L C 1.199 178.132 176.870 0.105 0.000 1.162 351 L CA -0.434 54.448 54.840 0.070 0.000 0.808 351 L CB 0.911 43.000 42.059 0.050 0.000 1.136 351 L HN 0.580 nan 8.230 nan 0.000 0.466 352 T N -4.582 110.035 114.554 0.104 0.000 2.864 352 T HA 0.273 4.623 4.350 0.001 0.000 0.289 352 T C 0.332 175.110 174.700 0.130 0.000 1.082 352 T CA -0.776 61.383 62.100 0.097 0.000 1.009 352 T CB 1.653 70.563 68.868 0.071 0.000 1.234 352 T HN 0.434 nan 8.240 nan 0.000 0.526 353 D N 0.495 120.951 120.400 0.093 0.000 2.123 353 D HA -0.098 4.543 4.640 0.001 0.000 0.196 353 D C 1.482 177.850 176.300 0.114 0.000 0.992 353 D CA 1.318 55.370 54.000 0.087 0.000 0.833 353 D CB -0.114 40.714 40.800 0.047 0.000 0.954 353 D HN 0.577 nan 8.370 nan 0.000 0.455 354 D N -0.433 120.021 120.400 0.090 0.000 2.183 354 D HA -0.078 4.563 4.640 0.001 0.000 0.203 354 D C 2.056 178.410 176.300 0.089 0.000 0.969 354 D CA 0.887 54.934 54.000 0.080 0.000 0.842 354 D CB -0.083 40.749 40.800 0.054 0.000 0.957 354 D HN 0.227 nan 8.370 nan 0.000 0.484 355 S N -0.493 115.264 115.700 0.094 0.000 2.501 355 S HA -0.047 4.423 4.470 0.001 0.000 0.220 355 S C 1.878 176.515 174.600 0.061 0.000 0.997 355 S CA -0.317 57.919 58.200 0.061 0.000 0.919 355 S CB -0.477 62.744 63.200 0.036 0.000 0.778 355 S HN 0.117 nan 8.310 nan 0.000 0.523 356 F N 3.146 123.080 119.950 -0.027 0.000 2.091 356 F HA -0.150 4.377 4.527 0.001 0.000 0.299 356 F C 2.109 177.868 175.800 -0.069 0.000 1.103 356 F CA 2.150 60.114 58.000 -0.060 0.000 1.228 356 F CB -0.528 38.464 39.000 -0.014 0.000 0.984 356 F HN 0.298 nan 8.300 nan 0.000 0.477 357 D N -0.851 119.655 120.400 0.177 0.000 2.084 357 D HA -0.169 4.471 4.640 0.001 0.000 0.194 357 D C 2.092 178.374 176.300 -0.031 0.000 0.990 357 D CA 2.192 56.249 54.000 0.096 0.000 0.826 357 D CB -0.430 40.443 40.800 0.122 0.000 0.971 357 D HN 0.280 nan 8.370 nan 0.000 0.453 358 T N -0.117 114.419 114.554 -0.030 0.000 2.737 358 T HA -0.092 4.258 4.350 0.001 0.000 0.265 358 T C 1.220 175.851 174.700 -0.114 0.000 1.038 358 T CA 1.371 63.440 62.100 -0.052 0.000 1.144 358 T CB -0.319 68.533 68.868 -0.026 0.000 0.866 358 T HN 0.134 nan 8.240 nan 0.000 0.434 359 D N 0.281 120.584 120.400 -0.162 0.000 2.224 359 D HA 0.031 4.671 4.640 0.001 0.000 0.205 359 D C 1.979 178.074 176.300 -0.342 0.000 0.965 359 D CA 0.507 54.378 54.000 -0.216 0.000 0.852 359 D CB 0.055 40.735 40.800 -0.200 0.000 0.947 359 D HN 0.261 nan 8.370 nan 0.000 0.494 360 V N -0.147 119.455 119.914 -0.519 0.000 2.870 360 V HA 0.046 4.166 4.120 0.001 0.000 0.232 360 V C 2.321 178.137 176.094 -0.464 0.000 1.161 360 V CA 0.164 62.032 62.300 -0.719 0.000 1.204 360 V CB -0.268 30.628 31.823 -1.545 0.000 1.003 360 V HN 0.032 nan 8.190 nan 0.000 0.499 361 L N -0.039 120.967 121.223 -0.362 0.000 2.201 361 L HA -0.045 4.296 4.340 0.001 0.000 0.212 361 L C 2.134 178.982 176.870 -0.037 0.000 1.105 361 L CA 1.503 56.283 54.840 -0.099 0.000 0.775 361 L CB -0.490 41.593 42.059 0.040 0.000 0.913 361 L HN 0.299 nan 8.230 nan 0.000 0.440 362 K N 0.074 120.433 120.400 -0.068 0.000 2.353 362 K HA 0.262 4.582 4.320 0.001 0.000 0.195 362 K C 0.758 177.330 176.600 -0.047 0.000 1.031 362 K CA -0.127 56.139 56.287 -0.035 0.000 1.079 362 K CB 0.543 33.027 32.500 -0.026 0.000 0.857 362 K HN 0.157 nan 8.250 nan 0.000 0.535 363 A N 1.836 124.608 122.820 -0.080 0.000 2.445 363 A HA 0.078 4.399 4.320 0.001 0.000 0.242 363 A C -0.660 176.898 177.584 -0.043 0.000 1.075 363 A CA -0.222 51.770 52.037 -0.075 0.000 0.777 363 A CB 0.156 19.087 19.000 -0.116 0.000 1.013 363 A HN 0.087 nan 8.150 nan 0.000 0.493 364 D N 0.706 121.084 120.400 -0.035 0.000 2.350 364 D HA 0.476 5.116 4.640 0.001 0.000 0.249 364 D C 1.010 177.297 176.300 -0.021 0.000 1.119 364 D CA 1.722 55.709 54.000 -0.022 0.000 0.886 364 D CB 0.670 41.458 40.800 -0.019 0.000 1.195 364 D HN 1.120 nan 8.370 nan 0.000 0.437 365 G N 1.161 109.954 108.800 -0.011 0.000 2.750 365 G HA2 0.093 4.053 3.960 0.001 0.000 0.228 365 G HA3 0.093 4.053 3.960 0.001 0.000 0.228 365 G C -0.132 174.766 174.900 -0.003 0.000 1.367 365 G CA -0.488 44.608 45.100 -0.007 0.000 0.871 365 G HN 0.815 nan 8.290 nan 0.000 0.560 366 A N -0.229 122.591 122.820 -0.000 0.000 2.409 366 A HA 0.623 4.943 4.320 0.001 0.000 0.262 366 A C 0.413 177.995 177.584 -0.003 0.000 1.113 366 A CA -0.079 51.963 52.037 0.008 0.000 0.790 366 A CB 0.112 19.110 19.000 -0.003 0.000 1.046 366 A HN 1.175 nan 8.150 nan 0.000 0.496 367 I N 2.807 123.388 120.570 0.019 0.000 2.433 367 I HA 0.330 4.500 4.170 0.001 0.000 0.292 367 I C -0.677 175.469 176.117 0.048 0.000 1.001 367 I CA -0.749 60.541 61.300 -0.016 0.000 1.119 367 I CB 1.224 39.161 38.000 -0.105 0.000 1.289 367 I HN 0.535 nan 8.210 nan 0.000 0.438 368 L N 7.568 128.793 121.223 0.002 0.000 2.277 368 L HA 0.457 4.797 4.340 0.001 0.000 0.284 368 L C -0.551 176.322 176.870 0.005 0.000 1.028 368 L CA -0.297 54.568 54.840 0.041 0.000 0.835 368 L CB 1.226 43.288 42.059 0.004 0.000 1.215 368 L HN 0.335 nan 8.230 nan 0.000 0.425 369 V N 4.139 124.095 119.914 0.070 0.000 2.383 369 V HA 0.305 4.426 4.120 0.001 0.000 0.275 369 V C -0.318 175.758 176.094 -0.030 0.000 1.036 369 V CA -0.585 61.687 62.300 -0.046 0.000 0.889 369 V CB 1.336 33.122 31.823 -0.061 0.000 0.985 369 V HN 0.705 nan 8.190 nan 0.000 0.459 370 D N 4.158 124.499 120.400 -0.099 0.000 2.329 370 D HA 0.373 5.013 4.640 0.001 0.000 0.232 370 D C -0.799 175.507 176.300 0.010 0.000 1.088 370 D CA -0.304 53.696 54.000 0.001 0.000 0.835 370 D CB 0.649 41.425 40.800 -0.041 0.000 1.078 370 D HN 0.268 nan 8.370 nan 0.000 0.495 371 F N 5.240 125.297 119.950 0.178 0.000 2.411 371 F HA 0.414 4.942 4.527 0.001 0.000 0.355 371 F C 0.220 176.137 175.800 0.195 0.000 1.117 371 F CA -0.506 57.598 58.000 0.173 0.000 1.139 371 F CB 0.559 39.613 39.000 0.091 0.000 1.120 371 F HN 0.306 nan 8.300 nan 0.000 0.493 372 W N 2.311 123.637 121.300 0.044 0.000 3.038 372 W HA 0.900 5.560 4.660 0.001 0.000 0.347 372 W C -1.937 174.475 176.519 -0.179 0.000 1.219 372 W CA -1.872 55.419 57.345 -0.090 0.000 1.142 372 W CB 1.264 30.667 29.460 -0.095 0.000 1.484 372 W HN 0.661 nan 8.180 nan 0.000 0.586 373 A N 0.446 123.005 122.820 -0.434 0.000 2.587 373 A HA 0.465 4.786 4.320 0.001 0.000 0.293 373 A C 0.521 177.777 177.584 -0.546 0.000 1.087 373 A CA -0.376 51.145 52.037 -0.860 0.000 0.692 373 A CB 1.899 20.188 19.000 -1.185 0.000 1.291 373 A HN 0.595 nan 8.150 nan 0.000 0.407 374 E N 0.730 120.669 120.200 -0.435 0.000 2.110 374 E HA -0.125 4.225 4.350 0.001 0.000 0.193 374 E C 1.465 178.082 176.600 0.028 0.000 0.988 374 E CA 1.901 58.291 56.400 -0.017 0.000 0.804 374 E CB -0.049 29.684 29.700 0.055 0.000 0.745 374 E HN 0.843 nan 8.360 nan 0.000 0.458 375 W N -0.365 120.967 121.300 0.053 0.000 3.180 375 W HA 0.158 4.818 4.660 0.000 0.000 0.254 375 W C 0.542 177.100 176.519 0.065 0.000 1.318 375 W CA -0.515 56.858 57.345 0.048 0.000 1.608 375 W CB -1.100 28.372 29.460 0.019 0.000 1.124 375 W HN -0.047 nan 8.180 nan 0.000 0.694 376 C N 3.870 122.991 119.300 -0.298 0.000 2.322 376 C HA 0.561 5.021 4.460 0.001 0.000 0.343 376 C C 2.145 177.122 174.990 -0.022 0.000 1.190 376 C CA 0.483 59.357 59.018 -0.241 0.000 1.704 376 C CB -0.235 27.193 27.740 -0.519 0.000 2.293 376 C HN 0.473 nan 8.230 nan 0.000 0.523 377 G N 6.780 115.613 108.800 0.055 0.000 2.459 377 G HA2 -0.106 3.854 3.960 0.001 0.000 0.217 377 G HA3 -0.106 3.854 3.960 0.001 0.000 0.217 377 G C -0.232 174.683 174.900 0.025 0.000 1.183 377 G CA 1.152 46.283 45.100 0.053 0.000 0.776 377 G HN 0.706 nan 8.290 nan 0.000 0.552 378 P HA -0.011 nan 4.420 nan 0.000 0.222 378 P C 1.652 178.948 177.300 -0.007 0.000 1.147 378 P CA 0.776 63.879 63.100 0.005 0.000 0.790 378 P CB -0.206 31.499 31.700 0.009 0.000 0.780 379 C N 0.437 119.735 119.300 -0.003 0.000 2.453 379 C HA -0.019 4.441 4.460 0.001 0.000 0.277 379 C C 2.680 177.646 174.990 -0.039 0.000 1.262 379 C CA 0.809 59.831 59.018 0.007 0.000 1.718 379 C CB -1.363 26.432 27.740 0.092 0.000 2.031 379 C HN 0.262 nan 8.230 nan 0.000 0.480 380 K N 0.081 120.474 120.400 -0.012 0.000 2.147 380 K HA -0.133 4.188 4.320 0.001 0.000 0.205 380 K C 1.796 178.364 176.600 -0.052 0.000 1.049 380 K CA 1.373 57.638 56.287 -0.037 0.000 0.936 380 K CB -0.186 32.321 32.500 0.011 0.000 0.722 380 K HN 0.307 nan 8.250 nan 0.000 0.446 381 M N 0.194 119.774 119.600 -0.033 0.000 2.419 381 M HA 0.024 4.505 4.480 0.001 0.000 0.264 381 M C 1.707 177.981 176.300 -0.044 0.000 1.082 381 M CA 0.971 56.252 55.300 -0.030 0.000 1.119 381 M CB 0.141 32.732 32.600 -0.013 0.000 1.398 381 M HN 0.193 nan 8.290 nan 0.000 0.453 382 I N -3.812 116.723 120.570 -0.060 0.000 3.860 382 I HA 0.312 4.482 4.170 0.001 0.000 0.319 382 I C 1.890 177.946 176.117 -0.102 0.000 1.279 382 I CA 0.336 61.595 61.300 -0.069 0.000 1.220 382 I CB -0.551 37.411 38.000 -0.063 0.000 1.027 382 I HN 0.008 nan 8.210 nan 0.000 0.428 383 A N 2.761 125.500 122.820 -0.136 0.000 1.917 383 A HA -0.046 4.274 4.320 0.001 0.000 0.219 383 A C 0.137 177.640 177.584 -0.134 0.000 1.182 383 A CA 1.935 53.858 52.037 -0.191 0.000 0.633 383 A CB -1.912 16.941 19.000 -0.245 0.000 0.819 383 A HN 0.446 nan 8.150 nan 0.000 0.448 384 P HA 0.020 nan 4.420 nan 0.000 0.224 384 P C 1.234 178.505 177.300 -0.049 0.000 1.157 384 P CA 0.559 63.622 63.100 -0.063 0.000 0.799 384 P CB -0.100 31.572 31.700 -0.046 0.000 0.809 385 I N -1.293 119.247 120.570 -0.050 0.000 2.394 385 I HA -0.187 3.983 4.170 0.001 0.000 0.251 385 I C 1.791 177.883 176.117 -0.041 0.000 1.136 385 I CA 1.007 62.286 61.300 -0.035 0.000 1.425 385 I CB -0.542 37.439 38.000 -0.032 0.000 1.079 385 I HN -0.109 nan 8.210 nan 0.000 0.425 386 L N 0.153 121.335 121.223 -0.069 0.000 2.217 386 L HA -0.148 4.192 4.340 0.001 0.000 0.211 386 L C 1.945 178.774 176.870 -0.069 0.000 1.107 386 L CA 1.655 56.446 54.840 -0.082 0.000 0.783 386 L CB -0.985 41.000 42.059 -0.122 0.000 0.919 386 L HN 0.187 nan 8.230 nan 0.000 0.442 387 D N -0.290 120.073 120.400 -0.061 0.000 2.097 387 D HA -0.162 4.479 4.640 0.001 0.000 0.197 387 D C 2.066 178.356 176.300 -0.016 0.000 0.984 387 D CA 1.107 55.082 54.000 -0.042 0.000 0.826 387 D CB 0.121 40.897 40.800 -0.040 0.000 0.973 387 D HN 0.405 nan 8.370 nan 0.000 0.460 388 E N 0.278 120.475 120.200 -0.006 0.000 2.051 388 E HA -0.130 4.220 4.350 0.001 0.000 0.192 388 E C 2.198 178.833 176.600 0.058 0.000 0.991 388 E CA 0.438 56.850 56.400 0.020 0.000 0.799 388 E CB 0.069 29.781 29.700 0.020 0.000 0.748 388 E HN 0.201 nan 8.360 nan 0.000 0.449 389 I N 1.376 121.980 120.570 0.058 0.000 2.208 389 I HA -0.247 3.924 4.170 0.001 0.000 0.245 389 I C 2.542 178.731 176.117 0.119 0.000 1.097 389 I CA 1.204 62.571 61.300 0.113 0.000 1.363 389 I CB -1.448 36.529 38.000 -0.038 0.000 1.051 389 I HN 0.035 nan 8.210 nan 0.000 0.413 390 A N 0.400 123.238 122.820 0.029 0.000 1.948 390 A HA -0.233 4.088 4.320 0.001 0.000 0.220 390 A C 2.019 179.628 177.584 0.041 0.000 1.177 390 A CA 2.091 54.137 52.037 0.014 0.000 0.636 390 A CB -0.526 18.455 19.000 -0.033 0.000 0.815 390 A HN 0.426 nan 8.150 nan 0.000 0.449 391 D N -0.975 119.450 120.400 0.042 0.000 2.183 391 D HA -0.047 4.593 4.640 0.001 0.000 0.205 391 D C 1.826 178.148 176.300 0.037 0.000 0.962 391 D CA 0.995 55.012 54.000 0.029 0.000 0.849 391 D CB -0.248 40.560 40.800 0.013 0.000 0.978 391 D HN 0.621 nan 8.370 nan 0.000 0.488 392 E N -0.417 119.826 120.200 0.072 0.000 2.208 392 E HA -0.115 4.236 4.350 0.001 0.000 0.193 392 E C 0.788 177.345 176.600 -0.072 0.000 0.988 392 E CA 0.581 56.991 56.400 0.016 0.000 0.828 392 E CB 0.149 29.881 29.700 0.054 0.000 0.763 392 E HN 0.337 nan 8.360 nan 0.000 0.478 393 Y N 0.546 120.833 120.300 -0.023 0.000 2.507 393 Y HA 0.153 4.703 4.550 0.001 0.000 0.254 393 Y C 0.444 176.326 175.900 -0.029 0.000 1.171 393 Y CA -0.300 57.785 58.100 -0.025 0.000 1.238 393 Y CB 0.414 38.859 38.460 -0.024 0.000 1.148 393 Y HN -0.104 nan 8.280 nan 0.000 0.525 394 Q N 0.406 120.250 119.800 0.072 0.000 2.247 394 Q HA 0.254 4.594 4.340 0.001 0.000 0.288 394 Q C 1.111 177.116 176.000 0.009 0.000 1.079 394 Q CA 1.485 57.306 55.803 0.030 0.000 0.932 394 Q CB 0.091 28.834 28.738 0.008 0.000 1.133 394 Q HN 0.725 nan 8.270 nan 0.000 0.377 395 G N 3.471 112.277 108.800 0.010 0.000 2.339 395 G HA2 -0.273 3.687 3.960 0.001 0.000 0.209 395 G HA3 -0.273 3.687 3.960 0.001 0.000 0.209 395 G C 0.559 175.463 174.900 0.007 0.000 1.015 395 G CA 0.303 45.402 45.100 -0.001 0.000 0.635 395 G HN 0.666 nan 8.290 nan 0.000 0.499 396 K N -0.729 119.691 120.400 0.033 0.000 2.402 396 K HA 0.732 5.053 4.320 0.001 0.000 0.203 396 K C 0.185 176.828 176.600 0.071 0.000 1.077 396 K CA -0.022 56.295 56.287 0.049 0.000 1.051 396 K CB 1.145 33.678 32.500 0.056 0.000 0.907 396 K HN 0.707 nan 8.250 nan 0.000 0.554 397 L N 0.832 122.103 121.223 0.080 0.000 2.549 397 L HA 0.342 4.682 4.340 0.001 0.000 0.259 397 L C -1.848 175.031 176.870 0.016 0.000 0.934 397 L CA -0.113 54.754 54.840 0.045 0.000 0.865 397 L CB 2.573 44.659 42.059 0.044 0.000 1.352 397 L HN 0.098 nan 8.230 nan 0.000 0.410 398 T N 3.621 118.161 114.554 -0.024 0.000 2.823 398 T HA 0.739 5.089 4.350 0.001 0.000 0.279 398 T C -1.008 173.644 174.700 -0.080 0.000 0.998 398 T CA -0.394 61.675 62.100 -0.052 0.000 0.994 398 T CB 1.051 69.878 68.868 -0.067 0.000 0.960 398 T HN 0.408 nan 8.240 nan 0.000 0.448 399 V N 4.145 124.000 119.914 -0.098 0.000 2.509 399 V HA 0.792 4.913 4.120 0.001 0.000 0.284 399 V C 0.508 176.499 176.094 -0.172 0.000 1.047 399 V CA -0.603 61.624 62.300 -0.122 0.000 0.952 399 V CB 0.948 32.700 31.823 -0.119 0.000 0.988 399 V HN 1.122 nan 8.190 nan 0.000 0.469 400 A N 5.212 127.925 122.820 -0.178 0.000 2.454 400 A HA 0.864 5.184 4.320 0.001 0.000 0.302 400 A C -0.685 176.789 177.584 -0.183 0.000 1.079 400 A CA -0.870 51.037 52.037 -0.216 0.000 0.731 400 A CB 1.655 20.512 19.000 -0.239 0.000 1.299 400 A HN 0.722 nan 8.150 nan 0.000 0.413 401 K N 1.016 121.332 120.400 -0.141 0.000 2.397 401 K HA 0.540 4.860 4.320 0.001 0.000 0.253 401 K C -1.933 174.751 176.600 0.140 0.000 0.932 401 K CA -0.562 55.728 56.287 0.005 0.000 0.795 401 K CB 2.445 34.947 32.500 0.005 0.000 1.159 401 K HN 0.519 nan 8.250 nan 0.000 0.424 402 L N 3.113 124.392 121.223 0.093 0.000 2.319 402 L HA 0.319 4.659 4.340 0.001 0.000 0.281 402 L C -0.573 176.295 176.870 -0.005 0.000 1.005 402 L CA -0.442 54.420 54.840 0.036 0.000 0.828 402 L CB 1.169 43.132 42.059 -0.160 0.000 1.227 402 L HN 0.525 nan 8.230 nan 0.000 0.415 403 N N 5.110 123.703 118.700 -0.178 0.000 2.411 403 N HA 0.098 4.838 4.740 0.001 0.000 0.259 403 N C 1.098 176.434 175.510 -0.290 0.000 1.103 403 N CA -0.123 52.532 53.050 -0.659 0.000 0.954 403 N CB 0.998 39.030 38.487 -0.758 0.000 1.085 403 N HN 0.835 nan 8.380 nan 0.000 0.485 404 I N 0.433 120.866 120.570 -0.228 0.000 2.928 404 I HA -0.008 4.162 4.170 0.001 0.000 0.266 404 I C 0.641 176.745 176.117 -0.021 0.000 1.234 404 I CA 0.655 61.935 61.300 -0.033 0.000 1.483 404 I CB 0.091 38.124 38.000 0.055 0.000 1.097 404 I HN 0.183 nan 8.210 nan 0.000 0.455 405 D N 1.576 121.936 120.400 -0.066 0.000 2.123 405 D HA -0.140 4.500 4.640 0.001 0.000 0.200 405 D C 2.223 178.509 176.300 -0.023 0.000 0.976 405 D CA 1.408 55.410 54.000 0.005 0.000 0.831 405 D CB -0.183 40.640 40.800 0.039 0.000 0.974 405 D HN 0.573 nan 8.370 nan 0.000 0.469 406 Q N -0.097 119.661 119.800 -0.070 0.000 2.269 406 Q HA 0.077 4.417 4.340 0.001 0.000 0.201 406 Q C 0.051 176.040 176.000 -0.018 0.000 0.946 406 Q CA 0.565 56.342 55.803 -0.043 0.000 0.877 406 Q CB 0.409 29.111 28.738 -0.059 0.000 0.963 406 Q HN 0.133 nan 8.270 nan 0.000 0.472 407 N N 0.693 119.382 118.700 -0.018 0.000 2.762 407 N HA 0.164 4.904 4.740 0.001 0.000 0.252 407 N C -2.459 173.065 175.510 0.024 0.000 1.269 407 N CA -0.989 52.068 53.050 0.011 0.000 0.799 407 N CB 1.614 40.117 38.487 0.027 0.000 1.173 407 N HN 0.020 nan 8.380 nan 0.000 0.516 408 P HA 0.105 nan 4.420 nan 0.000 0.245 408 P C 1.374 178.686 177.300 0.020 0.000 1.206 408 P CA 0.363 63.478 63.100 0.024 0.000 0.781 408 P CB 0.478 32.188 31.700 0.018 0.000 0.994 409 G N -0.316 108.494 108.800 0.016 0.000 2.411 409 G HA2 -0.131 3.830 3.960 0.001 0.000 0.213 409 G HA3 -0.131 3.830 3.960 0.001 0.000 0.213 409 G C 1.335 176.231 174.900 -0.007 0.000 1.166 409 G CA 0.880 45.982 45.100 0.003 0.000 0.802 409 G HN 0.146 nan 8.290 nan 0.000 0.533 410 T N 1.855 116.406 114.554 -0.004 0.000 2.770 410 T HA 0.078 4.428 4.350 0.001 0.000 0.263 410 T C 2.850 177.583 174.700 0.055 0.000 1.039 410 T CA 1.378 63.457 62.100 -0.036 0.000 1.142 410 T CB -0.414 68.319 68.868 -0.225 0.000 0.868 410 T HN 0.320 nan 8.240 nan 0.000 0.435 411 A N 2.347 125.198 122.820 0.051 0.000 1.892 411 A HA -0.063 4.257 4.320 0.001 0.000 0.218 411 A C 0.153 177.654 177.584 -0.139 0.000 1.188 411 A CA 1.490 53.408 52.037 -0.198 0.000 0.631 411 A CB -1.671 17.221 19.000 -0.179 0.000 0.822 411 A HN 0.389 nan 8.150 nan 0.000 0.447 412 P HA -0.151 nan 4.420 nan 0.000 0.220 412 P C 0.982 178.239 177.300 -0.071 0.000 1.148 412 P CA 1.582 64.645 63.100 -0.061 0.000 0.803 412 P CB -0.123 31.553 31.700 -0.040 0.000 0.782 413 K N -2.086 118.262 120.400 -0.087 0.000 2.487 413 K HA -0.023 4.297 4.320 0.001 0.000 0.192 413 K C 0.551 176.953 176.600 -0.330 0.000 1.027 413 K CA 0.909 57.085 56.287 -0.185 0.000 1.054 413 K CB -0.445 31.928 32.500 -0.211 0.000 0.824 413 K HN 0.195 nan 8.250 nan 0.000 0.510 414 Y N 0.650 120.894 120.300 -0.092 0.000 2.612 414 Y HA 0.246 4.797 4.550 0.001 0.000 0.250 414 Y C 1.005 176.838 175.900 -0.113 0.000 1.175 414 Y CA -0.029 58.027 58.100 -0.073 0.000 1.205 414 Y CB 1.377 39.804 38.460 -0.055 0.000 1.201 414 Y HN 0.311 nan 8.280 nan 0.000 0.532 415 G N 1.256 110.044 108.800 -0.019 0.000 2.221 415 G HA2 -0.312 3.649 3.960 0.001 0.000 0.265 415 G HA3 -0.312 3.649 3.960 0.001 0.000 0.265 415 G C -0.249 174.612 174.900 -0.066 0.000 1.041 415 G CA -0.118 44.959 45.100 -0.037 0.000 0.807 415 G HN 0.160 nan 8.290 nan 0.000 0.502 416 I N -0.018 120.471 120.570 -0.135 0.000 2.533 416 I HA 0.317 4.487 4.170 0.001 0.000 0.284 416 I C 1.506 177.566 176.117 -0.094 0.000 1.109 416 I CA 0.186 61.373 61.300 -0.189 0.000 1.412 416 I CB 0.868 38.610 38.000 -0.430 0.000 1.396 416 I HN 0.326 nan 8.210 nan 0.000 0.543 417 R N 3.583 124.051 120.500 -0.053 0.000 1.933 417 R HA 0.395 4.735 4.340 0.001 0.000 0.167 417 R C 0.745 177.055 176.300 0.015 0.000 1.823 417 R CA -0.001 56.090 56.100 -0.014 0.000 1.418 417 R CB -0.647 29.648 30.300 -0.008 0.000 1.174 417 R HN 0.706 nan 8.270 nan 0.000 0.476 418 G N 1.600 110.412 108.800 0.021 0.000 2.476 418 G HA2 0.533 4.493 3.960 0.001 0.000 0.286 418 G HA3 0.533 4.493 3.960 0.001 0.000 0.286 418 G C -0.290 174.635 174.900 0.042 0.000 1.177 418 G CA -0.611 44.517 45.100 0.047 0.000 0.870 418 G HN 0.325 nan 8.290 nan 0.000 0.528 419 I N -1.036 119.565 120.570 0.050 0.000 2.646 419 I HA 0.621 4.791 4.170 0.001 0.000 0.299 419 I C -2.491 173.636 176.117 0.017 0.000 1.036 419 I CA -2.917 58.404 61.300 0.035 0.000 1.074 419 I CB 2.661 40.660 38.000 -0.002 0.000 1.258 419 I HN 0.240 nan 8.210 nan 0.000 0.430 420 P HA 0.299 nan 4.420 nan 0.000 0.278 420 P C -0.761 176.583 177.300 0.074 0.000 1.238 420 P CA -0.097 63.047 63.100 0.073 0.000 0.794 420 P CB 1.347 33.080 31.700 0.054 0.000 0.955 421 T N 2.529 117.172 114.554 0.148 0.000 2.848 421 T HA 0.495 4.845 4.350 0.001 0.000 0.285 421 T C -0.227 174.609 174.700 0.226 0.000 0.995 421 T CA -0.409 61.774 62.100 0.139 0.000 0.970 421 T CB 0.577 69.506 68.868 0.102 0.000 0.976 421 T HN 0.187 nan 8.240 nan 0.000 0.441 422 L N 4.013 125.303 121.223 0.113 0.000 2.287 422 L HA 0.563 4.903 4.340 0.001 0.000 0.287 422 L C -0.603 176.370 176.870 0.171 0.000 1.022 422 L CA -0.717 54.198 54.840 0.126 0.000 0.814 422 L CB 0.988 43.053 42.059 0.011 0.000 1.217 422 L HN 0.363 nan 8.230 nan 0.000 0.420 423 L N 4.839 126.224 121.223 0.269 0.000 2.305 423 L HA 0.404 4.744 4.340 0.001 0.000 0.284 423 L C -0.555 176.447 176.870 0.221 0.000 1.013 423 L CA -0.724 54.250 54.840 0.224 0.000 0.819 423 L CB 1.980 44.225 42.059 0.309 0.000 1.227 423 L HN 0.423 nan 8.230 nan 0.000 0.417 424 L N 4.434 125.734 121.223 0.128 0.000 2.268 424 L HA 0.420 4.760 4.340 0.001 0.000 0.289 424 L C -0.734 176.127 176.870 -0.014 0.000 1.064 424 L CA 0.373 55.271 54.840 0.098 0.000 0.824 424 L CB 0.001 42.085 42.059 0.042 0.000 1.202 424 L HN 0.193 nan 8.230 nan 0.000 0.433 425 F N 4.511 124.461 119.950 -0.000 0.000 2.384 425 F HA 0.486 5.014 4.527 0.001 0.000 0.338 425 F C 0.540 176.328 175.800 -0.021 0.000 1.103 425 F CA -0.224 57.772 58.000 -0.006 0.000 1.157 425 F CB 1.032 40.008 39.000 -0.040 0.000 1.167 425 F HN 0.316 nan 8.300 nan 0.000 0.529 426 K N 2.329 122.814 120.400 0.142 0.000 2.541 426 K HA 0.211 4.532 4.320 0.001 0.000 0.250 426 K C -0.936 175.717 176.600 0.089 0.000 0.950 426 K CA -0.998 55.336 56.287 0.078 0.000 0.805 426 K CB 1.528 34.041 32.500 0.022 0.000 1.166 426 K HN 0.522 nan 8.250 nan 0.000 0.430 427 N N 1.847 120.589 118.700 0.071 0.000 2.686 427 N HA -0.221 4.520 4.740 0.001 0.000 0.261 427 N C 0.710 176.282 175.510 0.103 0.000 1.001 427 N CA 1.600 54.689 53.050 0.064 0.000 0.764 427 N CB -1.083 37.430 38.487 0.042 0.000 0.898 427 N HN 1.119 nan 8.380 nan 0.000 0.544 428 G N -1.158 107.732 108.800 0.151 0.000 2.196 428 G HA2 -0.360 3.600 3.960 0.001 0.000 0.268 428 G HA3 -0.360 3.600 3.960 0.001 0.000 0.268 428 G C -0.021 175.068 174.900 0.315 0.000 0.975 428 G CA 0.939 46.173 45.100 0.224 0.000 0.648 428 G HN 0.604 nan 8.290 nan 0.000 0.538 429 E N -0.416 119.918 120.200 0.223 0.000 2.204 429 E HA 0.485 4.835 4.350 0.001 0.000 0.276 429 E C -0.009 176.573 176.600 -0.030 0.000 0.974 429 E CA -0.884 55.590 56.400 0.124 0.000 0.815 429 E CB 2.173 31.913 29.700 0.067 0.000 1.119 429 E HN 0.045 nan 8.360 nan 0.000 0.393 430 V N 3.135 122.938 119.914 -0.186 0.000 2.415 430 V HA 0.042 4.163 4.120 0.001 0.000 0.267 430 V C 0.843 176.832 176.094 -0.176 0.000 1.042 430 V CA 0.474 62.524 62.300 -0.416 0.000 1.000 430 V CB 0.522 32.122 31.823 -0.371 0.000 1.015 430 V HN 0.866 nan 8.190 nan 0.000 0.478 431 A N 4.479 127.209 122.820 -0.150 0.000 1.956 431 A HA 0.707 5.028 4.320 0.001 0.000 0.212 431 A C 1.085 178.638 177.584 -0.051 0.000 1.188 431 A CA 1.012 53.004 52.037 -0.075 0.000 0.675 431 A CB 0.159 19.120 19.000 -0.066 0.000 0.845 431 A HN 1.051 nan 8.150 nan 0.000 0.455 432 A N -2.482 120.320 122.820 -0.030 0.000 2.567 432 A HA 0.722 5.043 4.320 0.001 0.000 0.289 432 A C -0.700 176.994 177.584 0.184 0.000 1.177 432 A CA -0.219 51.870 52.037 0.086 0.000 0.694 432 A CB 0.911 19.931 19.000 0.033 0.000 1.292 432 A HN 0.166 nan 8.150 nan 0.000 0.425 433 T N 0.310 115.046 114.554 0.302 0.000 3.105 433 T HA 0.582 4.933 4.350 0.001 0.000 0.321 433 T C -1.501 173.176 174.700 -0.039 0.000 1.135 433 T CA -0.334 61.848 62.100 0.137 0.000 1.053 433 T CB 1.382 70.285 68.868 0.058 0.000 1.133 433 T HN 0.766 nan 8.240 nan 0.000 0.463 434 K N 2.729 122.996 120.400 -0.223 0.000 2.565 434 K HA 0.700 5.020 4.320 0.001 0.000 0.249 434 K C -1.567 174.915 176.600 -0.195 0.000 0.958 434 K CA -0.526 55.515 56.287 -0.411 0.000 0.806 434 K CB 1.505 33.432 32.500 -0.956 0.000 1.194 434 K HN 0.377 nan 8.250 nan 0.000 0.434 435 V N 3.949 123.783 119.914 -0.133 0.000 2.427 435 V HA 0.839 4.959 4.120 0.001 0.000 0.286 435 V C 0.351 176.404 176.094 -0.068 0.000 1.034 435 V CA 0.734 62.994 62.300 -0.067 0.000 0.893 435 V CB 0.788 32.587 31.823 -0.040 0.000 0.982 435 V HN 1.009 nan 8.190 nan 0.000 0.452 436 G N 4.184 112.960 108.800 -0.040 0.000 2.707 436 G HA2 0.274 4.235 3.960 0.001 0.000 0.686 436 G HA3 0.274 4.235 3.960 0.001 0.000 0.686 436 G C -0.160 174.712 174.900 -0.046 0.000 1.315 436 G CA -0.390 44.691 45.100 -0.031 0.000 0.832 436 G HN 1.540 nan 8.290 nan 0.000 0.573 437 A N 0.082 122.884 122.820 -0.031 0.000 2.407 437 A HA 0.837 5.157 4.320 0.001 0.000 0.248 437 A C 0.752 178.309 177.584 -0.044 0.000 1.082 437 A CA 0.858 52.874 52.037 -0.035 0.000 0.785 437 A CB 0.226 19.214 19.000 -0.021 0.000 1.020 437 A HN 2.290 nan 8.150 nan 0.000 0.489 438 L N -0.319 120.875 121.223 -0.048 0.000 2.630 438 L HA 0.820 5.160 4.340 0.001 0.000 0.258 438 L C -0.065 176.789 176.870 -0.027 0.000 1.072 438 L CA -0.673 54.142 54.840 -0.041 0.000 0.885 438 L CB 1.481 43.503 42.059 -0.062 0.000 1.502 438 L HN 0.756 nan 8.230 nan 0.000 0.406 439 S N -0.078 115.614 115.700 -0.015 0.000 2.634 439 S HA 0.234 4.704 4.470 0.001 0.000 0.261 439 S C 0.803 175.405 174.600 0.003 0.000 1.271 439 S CA 0.197 58.395 58.200 -0.004 0.000 0.985 439 S CB 1.524 64.725 63.200 0.002 0.000 0.968 439 S HN 0.862 nan 8.310 nan 0.000 0.568 440 K N 1.129 121.535 120.400 0.010 0.000 2.032 440 K HA -0.023 4.297 4.320 0.001 0.000 0.209 440 K C 2.115 178.739 176.600 0.041 0.000 1.048 440 K CA 2.027 58.328 56.287 0.023 0.000 0.927 440 K CB -1.304 31.211 32.500 0.025 0.000 0.712 440 K HN 0.784 nan 8.250 nan 0.000 0.441 441 G N 0.004 108.826 108.800 0.036 0.000 2.418 441 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 441 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 441 G C 1.383 176.314 174.900 0.052 0.000 1.158 441 G CA 0.783 45.910 45.100 0.044 0.000 0.771 441 G HN 0.441 nan 8.290 nan 0.000 0.545 442 Q N -0.740 119.084 119.800 0.039 0.000 2.124 442 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 442 Q C 2.471 178.515 176.000 0.075 0.000 0.977 442 Q CA 1.041 56.870 55.803 0.043 0.000 0.850 442 Q CB -0.215 28.531 28.738 0.013 0.000 0.901 442 Q HN 0.424 nan 8.270 nan 0.000 0.429 443 L N 1.040 122.299 121.223 0.060 0.000 2.072 443 L HA -0.138 4.202 4.340 0.001 0.000 0.205 443 L C 1.862 178.806 176.870 0.122 0.000 1.079 443 L CA 1.789 56.686 54.840 0.094 0.000 0.752 443 L CB -0.213 41.863 42.059 0.029 0.000 0.906 443 L HN -0.030 nan 8.230 nan 0.000 0.436 444 K N -0.471 119.985 120.400 0.093 0.000 2.032 444 K HA -0.261 4.060 4.320 0.001 0.000 0.209 444 K C 2.107 178.781 176.600 0.124 0.000 1.048 444 K CA 1.918 58.285 56.287 0.133 0.000 0.927 444 K CB -0.191 32.407 32.500 0.164 0.000 0.712 444 K HN 0.433 nan 8.250 nan 0.000 0.441 445 E N 0.056 120.323 120.200 0.112 0.000 2.085 445 E HA -0.216 4.135 4.350 0.001 0.000 0.194 445 E C 1.794 178.461 176.600 0.113 0.000 0.994 445 E CA 1.176 57.635 56.400 0.098 0.000 0.801 445 E CB -0.093 29.660 29.700 0.089 0.000 0.743 445 E HN 0.306 nan 8.360 nan 0.000 0.453 446 F N 0.185 120.131 119.950 -0.006 0.000 2.146 446 F HA -0.172 4.355 4.527 0.001 0.000 0.298 446 F C 1.741 177.523 175.800 -0.029 0.000 1.096 446 F CA 0.690 58.678 58.000 -0.019 0.000 1.275 446 F CB -0.003 38.979 39.000 -0.029 0.000 1.008 446 F HN 0.042 nan 8.300 nan 0.000 0.480 447 L N 0.869 121.981 121.223 -0.184 0.000 2.027 447 L HA -0.191 4.149 4.340 0.001 0.000 0.206 447 L C 2.086 178.861 176.870 -0.159 0.000 1.074 447 L CA 1.686 56.343 54.840 -0.305 0.000 0.745 447 L CB -1.360 40.497 42.059 -0.337 0.000 0.898 447 L HN 0.121 nan 8.230 nan 0.000 0.433 448 D N -0.330 120.064 120.400 -0.010 0.000 2.104 448 D HA -0.155 4.485 4.640 0.001 0.000 0.194 448 D C 2.155 178.431 176.300 -0.040 0.000 0.994 448 D CA 1.562 55.579 54.000 0.030 0.000 0.830 448 D CB -0.149 40.689 40.800 0.064 0.000 0.959 448 D HN 0.314 nan 8.370 nan 0.000 0.452 449 A N 0.242 123.020 122.820 -0.070 0.000 2.121 449 A HA -0.107 4.214 4.320 0.001 0.000 0.218 449 A C 1.789 179.295 177.584 -0.131 0.000 1.154 449 A CA 1.084 53.076 52.037 -0.076 0.000 0.679 449 A CB -0.090 18.885 19.000 -0.042 0.000 0.795 449 A HN 0.136 nan 8.150 nan 0.000 0.458 450 N N -1.212 117.351 118.700 -0.229 0.000 2.210 450 N HA 0.247 4.987 4.740 0.001 0.000 0.203 450 N C 0.059 175.455 175.510 -0.190 0.000 1.175 450 N CA -0.009 52.882 53.050 -0.265 0.000 0.894 450 N CB 0.467 38.646 38.487 -0.513 0.000 1.041 450 N HN 0.344 nan 8.380 nan 0.000 0.506 451 L N 1.027 122.165 121.223 -0.141 0.000 2.454 451 L HA 0.423 4.763 4.340 0.001 0.000 0.256 451 L C 0.682 177.523 176.870 -0.048 0.000 1.136 451 L CA -0.762 54.034 54.840 -0.074 0.000 0.804 451 L CB 0.619 42.669 42.059 -0.015 0.000 1.181 451 L HN -0.047 nan 8.230 nan 0.000 0.469 452 A N 0.760 123.560 122.820 -0.033 0.000 2.524 452 A HA 0.479 4.800 4.320 0.001 0.000 0.250 452 A C 0.279 177.849 177.584 -0.024 0.000 1.078 452 A CA 0.264 52.282 52.037 -0.031 0.000 0.761 452 A CB -0.276 18.707 19.000 -0.028 0.000 1.012 452 A HN 0.769 nan 8.150 nan 0.000 0.500 453 G N 0.221 109.005 108.800 -0.026 0.000 2.453 453 G HA2 0.500 4.461 3.960 0.001 0.000 0.323 453 G HA3 0.500 4.461 3.960 0.001 0.000 0.323 453 G C 0.168 175.056 174.900 -0.021 0.000 1.198 453 G CA 0.065 45.152 45.100 -0.022 0.000 0.959 453 G HN 1.470 nan 8.290 nan 0.000 0.482 454 S N -1.251 114.437 115.700 -0.019 0.000 3.559 454 S HA -0.165 4.305 4.470 0.001 0.000 0.369 454 S C 0.957 175.546 174.600 -0.019 0.000 0.987 454 S CA 0.302 58.491 58.200 -0.018 0.000 1.187 454 S CB -1.610 61.581 63.200 -0.014 0.000 0.914 454 S HN 1.878 nan 8.310 nan 0.000 0.480 455 A N 1.328 124.135 122.820 -0.022 0.000 2.567 455 A HA 0.481 4.802 4.320 0.001 0.000 0.240 455 A C 0.367 177.939 177.584 -0.021 0.000 1.053 455 A CA 0.748 52.771 52.037 -0.023 0.000 0.755 455 A CB -0.022 18.964 19.000 -0.024 0.000 0.978 455 A HN 1.013 nan 8.150 nan 0.000 0.507 456 M N 1.293 120.881 119.600 -0.020 0.000 2.569 456 M HA 0.559 5.039 4.480 0.001 0.000 0.279 456 M C -1.412 174.878 176.300 -0.017 0.000 1.253 456 M CA -0.741 54.549 55.300 -0.018 0.000 0.867 456 M CB 1.726 34.321 32.600 -0.010 0.000 1.727 456 M HN 0.448 nan 8.290 nan 0.000 0.467 457 E N 2.398 122.586 120.200 -0.020 0.000 2.223 457 E HA 0.254 4.604 4.350 0.001 0.000 0.282 457 E C -0.673 175.928 176.600 0.001 0.000 1.046 457 E CA 0.026 56.417 56.400 -0.015 0.000 0.857 457 E CB 1.631 31.308 29.700 -0.038 0.000 1.055 457 E HN 0.671 nan 8.360 nan 0.000 0.409 458 S N 1.438 117.146 115.700 0.014 0.000 2.601 458 S HA 0.109 4.579 4.470 0.001 0.000 0.271 458 S C 1.360 175.983 174.600 0.039 0.000 1.305 458 S CA -0.180 58.037 58.200 0.027 0.000 1.022 458 S CB 0.683 63.904 63.200 0.035 0.000 0.940 458 S HN 0.553 nan 8.310 nan 0.000 0.525 459 T N 0.845 115.426 114.554 0.045 0.000 3.055 459 T HA 0.105 4.455 4.350 0.001 0.000 0.265 459 T C 0.471 175.218 174.700 0.079 0.000 1.111 459 T CA 0.218 62.365 62.100 0.078 0.000 1.118 459 T CB -0.340 68.576 68.868 0.079 0.000 0.909 459 T HN 0.304 nan 8.240 nan 0.000 0.501 460 V N 2.568 122.473 119.914 -0.016 0.000 2.432 460 V HA 0.493 4.614 4.120 0.001 0.000 0.275 460 V C -0.045 176.056 176.094 0.012 0.000 1.043 460 V CA -0.866 61.354 62.300 -0.134 0.000 0.925 460 V CB 1.175 32.789 31.823 -0.349 0.000 0.985 460 V HN 0.529 nan 8.190 nan 0.000 0.466 461 M N 5.657 125.266 119.600 0.015 0.000 2.404 461 M HA 0.713 5.193 4.480 0.001 0.000 0.338 461 M C -1.342 174.898 176.300 -0.101 0.000 1.150 461 M CA -0.505 54.805 55.300 0.016 0.000 1.016 461 M CB 1.918 34.575 32.600 0.094 0.000 1.672 461 M HN 0.522 nan 8.290 nan 0.000 0.448 462 V N 6.824 126.641 119.914 -0.160 0.000 2.448 462 V HA 0.535 4.655 4.120 0.001 0.000 0.295 462 V C -1.173 174.747 176.094 -0.290 0.000 1.025 462 V CA -0.651 61.402 62.300 -0.411 0.000 0.859 462 V CB 1.771 33.241 31.823 -0.588 0.000 0.988 462 V HN 0.889 nan 8.190 nan 0.000 0.431 463 L N 7.966 128.999 121.223 -0.316 0.000 2.280 463 L HA 0.647 4.987 4.340 0.001 0.000 0.287 463 L C 0.109 176.839 176.870 -0.233 0.000 1.023 463 L CA -0.431 54.263 54.840 -0.244 0.000 0.819 463 L CB 1.324 43.242 42.059 -0.234 0.000 1.212 463 L HN 0.577 nan 8.230 nan 0.000 0.420 464 R N 2.180 122.567 120.500 -0.190 0.000 2.664 464 R HA 0.360 4.700 4.340 0.001 0.000 0.286 464 R C 0.128 176.345 176.300 -0.138 0.000 0.967 464 R CA -0.987 55.024 56.100 -0.148 0.000 0.933 464 R CB 1.033 31.265 30.300 -0.114 0.000 1.146 464 R HN 0.581 nan 8.270 nan 0.000 0.468 465 N N 0.879 119.512 118.700 -0.110 0.000 2.754 465 N HA -0.212 4.528 4.740 0.001 0.000 0.248 465 N C 0.022 175.462 175.510 -0.116 0.000 1.093 465 N CA 0.990 53.979 53.050 -0.102 0.000 0.699 465 N CB -0.454 37.967 38.487 -0.111 0.000 1.016 465 N HN 0.819 nan 8.380 nan 0.000 0.552 466 M N -1.174 118.348 119.600 -0.130 0.000 2.552 466 M HA 0.186 4.666 4.480 0.001 0.000 0.264 466 M C 0.206 176.457 176.300 -0.083 0.000 1.159 466 M CA 0.963 56.171 55.300 -0.154 0.000 1.176 466 M CB 0.553 33.012 32.600 -0.234 0.000 1.327 466 M HN 0.082 nan 8.290 nan 0.000 0.481 467 V N -1.926 117.951 119.914 -0.062 0.000 3.078 467 V HA 0.567 4.688 4.120 0.001 0.000 0.311 467 V C -1.442 174.638 176.094 -0.022 0.000 1.138 467 V CA -1.244 61.038 62.300 -0.029 0.000 1.007 467 V CB 1.525 33.334 31.823 -0.024 0.000 1.045 467 V HN 0.043 nan 8.190 nan 0.000 0.432 468 D N 2.403 122.798 120.400 -0.009 0.000 2.264 468 D HA 0.525 5.165 4.640 0.001 0.000 0.249 468 D C -1.753 174.540 176.300 -0.010 0.000 1.070 468 D CA -1.665 52.330 54.000 -0.008 0.000 0.912 468 D CB 2.252 43.052 40.800 0.001 0.000 1.193 468 D HN 0.374 nan 8.370 nan 0.000 0.427 469 P HA -0.210 nan 4.420 nan 0.000 0.217 469 P C 0.380 177.673 177.300 -0.013 0.000 1.151 469 P CA 1.833 64.922 63.100 -0.019 0.000 0.849 469 P CB 0.153 31.838 31.700 -0.025 0.000 0.787 470 K N -1.196 119.199 120.400 -0.007 0.000 2.228 470 K HA -0.055 4.265 4.320 0.001 0.000 0.202 470 K C 1.401 178.002 176.600 0.001 0.000 1.051 470 K CA 1.067 57.353 56.287 -0.003 0.000 0.960 470 K CB -0.430 32.070 32.500 0.000 0.000 0.743 470 K HN 0.130 nan 8.250 nan 0.000 0.458 471 D N 1.232 121.633 120.400 0.003 0.000 2.312 471 D HA -0.003 4.638 4.640 0.001 0.000 0.211 471 D C 0.573 176.877 176.300 0.006 0.000 0.964 471 D CA 0.502 54.506 54.000 0.007 0.000 0.877 471 D CB -0.106 40.700 40.800 0.011 0.000 0.924 471 D HN 0.179 nan 8.370 nan 0.000 0.515 472 I N 2.592 123.163 120.570 0.001 0.000 2.741 472 I HA -0.074 4.096 4.170 0.001 0.000 0.288 472 I C 0.639 176.758 176.117 0.003 0.000 1.192 472 I CA 0.202 61.502 61.300 0.001 0.000 1.426 472 I CB 0.239 38.237 38.000 -0.003 0.000 1.367 472 I HN -0.031 nan 8.210 nan 0.000 0.563 473 D N 3.637 124.040 120.400 0.006 0.000 2.801 473 D HA 0.183 4.824 4.640 0.001 0.000 0.277 473 D C 0.110 176.415 176.300 0.008 0.000 1.125 473 D CA -0.562 53.442 54.000 0.007 0.000 1.102 473 D CB 0.434 41.239 40.800 0.009 0.000 1.400 473 D HN 0.297 nan 8.370 nan 0.000 0.601 474 D N -0.830 119.575 120.400 0.008 0.000 2.317 474 D HA -0.043 4.597 4.640 0.001 0.000 0.211 474 D C 0.312 176.618 176.300 0.010 0.000 0.966 474 D CA 0.778 54.783 54.000 0.008 0.000 0.876 474 D CB 0.191 40.995 40.800 0.007 0.000 0.927 474 D HN 0.341 nan 8.370 nan 0.000 0.519 475 D N 0.328 120.735 120.400 0.012 0.000 2.327 475 D HA -0.031 4.609 4.640 0.001 0.000 0.205 475 D C 2.148 178.457 176.300 0.015 0.000 0.989 475 D CA -0.138 53.870 54.000 0.014 0.000 0.873 475 D CB 0.095 40.904 40.800 0.015 0.000 0.955 475 D HN 0.104 nan 8.370 nan 0.000 0.515 476 L N 1.760 122.992 121.223 0.015 0.000 2.043 476 L HA -0.194 4.146 4.340 0.001 0.000 0.212 476 L C 2.089 178.968 176.870 0.014 0.000 1.075 476 L CA 1.883 56.732 54.840 0.015 0.000 0.752 476 L CB -0.394 41.671 42.059 0.011 0.000 0.891 476 L HN -0.040 nan 8.230 nan 0.000 0.432 477 E N -1.033 119.175 120.200 0.015 0.000 2.031 477 E HA -0.197 4.153 4.350 0.001 0.000 0.193 477 E C 2.088 178.695 176.600 0.012 0.000 0.994 477 E CA 1.154 57.563 56.400 0.015 0.000 0.800 477 E CB -0.537 29.173 29.700 0.017 0.000 0.752 477 E HN 0.619 nan 8.360 nan 0.000 0.447 478 G N 0.471 109.278 108.800 0.012 0.000 2.422 478 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 478 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 478 G C 1.299 176.209 174.900 0.017 0.000 1.146 478 G CA 0.911 46.019 45.100 0.013 0.000 0.769 478 G HN 0.318 nan 8.290 nan 0.000 0.547 479 E N -0.240 119.972 120.200 0.021 0.000 2.077 479 E HA -0.075 4.276 4.350 0.001 0.000 0.193 479 E C 2.743 179.365 176.600 0.037 0.000 0.989 479 E CA 0.932 57.350 56.400 0.030 0.000 0.800 479 E CB -0.096 29.624 29.700 0.033 0.000 0.746 479 E HN 0.291 nan 8.360 nan 0.000 0.452 480 V N 1.076 121.006 119.914 0.026 0.000 2.343 480 V HA -0.265 3.856 4.120 0.001 0.000 0.247 480 V C 2.716 178.825 176.094 0.025 0.000 1.051 480 V CA 2.139 64.453 62.300 0.024 0.000 1.036 480 V CB -0.844 30.978 31.823 -0.002 0.000 0.654 480 V HN 0.501 nan 8.190 nan 0.000 0.451 481 T N -1.594 112.964 114.554 0.007 0.000 2.867 481 T HA -0.199 4.151 4.350 0.001 0.000 0.268 481 T C 1.690 176.404 174.700 0.023 0.000 1.057 481 T CA 1.838 63.934 62.100 -0.007 0.000 1.136 481 T CB -0.165 68.691 68.868 -0.019 0.000 0.874 481 T HN 0.557 nan 8.240 nan 0.000 0.466 482 E N 0.243 120.461 120.200 0.030 0.000 2.047 482 E HA -0.097 4.253 4.350 0.001 0.000 0.191 482 E C 2.564 179.192 176.600 0.046 0.000 0.987 482 E CA 1.159 57.579 56.400 0.033 0.000 0.799 482 E CB 0.060 29.776 29.700 0.027 0.000 0.752 482 E HN 0.470 nan 8.360 nan 0.000 0.449 483 E N -0.047 120.196 120.200 0.071 0.000 2.051 483 E HA -0.170 4.181 4.350 0.001 0.000 0.192 483 E C 2.173 178.861 176.600 0.147 0.000 0.991 483 E CA 0.901 57.362 56.400 0.101 0.000 0.799 483 E CB -0.471 29.324 29.700 0.159 0.000 0.748 483 E HN 0.339 nan 8.360 nan 0.000 0.449 484 C N 0.567 120.009 119.300 0.236 0.000 2.456 484 C HA 0.051 4.512 4.460 0.001 0.000 0.279 484 C C 2.514 177.758 174.990 0.423 0.000 1.427 484 C CA 0.309 59.615 59.018 0.480 0.000 1.778 484 C CB -1.345 26.611 27.740 0.359 0.000 1.842 484 C HN 0.513 nan 8.230 nan 0.000 0.531 485 G N 1.222 110.132 108.800 0.183 0.000 2.462 485 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 485 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 485 G C 1.621 176.557 174.900 0.060 0.000 1.121 485 G CA 0.519 45.697 45.100 0.129 0.000 0.758 485 G HN 0.649 nan 8.290 nan 0.000 0.559 486 K N -0.560 119.782 120.400 -0.097 0.000 2.442 486 K HA 0.073 4.393 4.320 0.001 0.000 0.198 486 K C 1.479 177.864 176.600 -0.358 0.000 1.042 486 K CA 0.569 56.681 56.287 -0.292 0.000 0.958 486 K CB -0.095 32.102 32.500 -0.504 0.000 0.766 486 K HN 0.411 nan 8.250 nan 0.000 0.474 487 F N -0.148 119.864 119.950 0.104 0.000 2.678 487 F HA 0.261 4.789 4.527 0.001 0.000 0.291 487 F C 1.206 177.001 175.800 -0.008 0.000 1.123 487 F CA 0.073 58.079 58.000 0.010 0.000 1.395 487 F CB 0.879 39.834 39.000 -0.075 0.000 1.121 487 F HN 0.034 nan 8.300 nan 0.000 0.592 488 G N -0.571 108.404 108.800 0.290 0.000 2.341 488 G HA2 0.434 4.394 3.960 0.001 0.000 0.293 488 G HA3 0.434 4.394 3.960 0.001 0.000 0.293 488 G C -1.589 173.521 174.900 0.350 0.000 1.298 488 G CA -0.609 44.644 45.100 0.254 0.000 0.868 488 G HN 0.205 nan 8.290 nan 0.000 0.540 489 A N -0.535 122.446 122.820 0.268 0.000 2.492 489 A HA 0.573 4.893 4.320 0.001 0.000 0.254 489 A C 0.738 178.445 177.584 0.205 0.000 1.091 489 A CA 0.501 52.654 52.037 0.193 0.000 0.768 489 A CB 0.237 19.313 19.000 0.127 0.000 1.028 489 A HN 2.262 nan 8.150 nan 0.000 0.498 490 V N 2.617 122.550 119.914 0.032 0.000 2.394 490 V HA 0.360 4.480 4.120 0.001 0.000 0.282 490 V C 0.551 176.592 176.094 -0.088 0.000 1.031 490 V CA -0.630 61.554 62.300 -0.194 0.000 0.881 490 V CB 0.945 32.554 31.823 -0.357 0.000 0.982 490 V HN 0.829 nan 8.190 nan 0.000 0.451 491 N N 4.485 123.138 118.700 -0.079 0.000 2.173 491 N HA 0.121 4.861 4.740 0.001 0.000 0.184 491 N C 0.649 176.152 175.510 -0.012 0.000 1.025 491 N CA 1.102 54.143 53.050 -0.015 0.000 0.852 491 N CB -0.120 38.380 38.487 0.021 0.000 0.998 491 N HN 0.688 nan 8.380 nan 0.000 0.427 492 R N -0.258 120.225 120.500 -0.028 0.000 2.643 492 R HA 0.465 4.806 4.340 0.001 0.000 0.269 492 R C -1.772 174.529 176.300 0.001 0.000 1.037 492 R CA -0.509 55.604 56.100 0.021 0.000 0.894 492 R CB 2.379 32.747 30.300 0.113 0.000 1.238 492 R HN -0.188 nan 8.270 nan 0.000 0.459 493 V N 4.702 124.630 119.914 0.024 0.000 2.531 493 V HA 0.535 4.656 4.120 0.001 0.000 0.301 493 V C -0.212 175.937 176.094 0.091 0.000 1.034 493 V CA -0.648 61.676 62.300 0.040 0.000 0.865 493 V CB 2.055 33.876 31.823 -0.004 0.000 0.995 493 V HN 0.553 nan 8.190 nan 0.000 0.424 494 I N 5.602 126.273 120.570 0.167 0.000 2.362 494 I HA 0.426 4.596 4.170 0.001 0.000 0.289 494 I C -0.513 175.737 176.117 0.222 0.000 0.994 494 I CA -0.602 60.802 61.300 0.173 0.000 1.158 494 I CB 1.746 39.830 38.000 0.138 0.000 1.315 494 I HN 0.348 nan 8.210 nan 0.000 0.451 495 I N 7.022 127.684 120.570 0.153 0.000 2.294 495 I HA 0.099 4.269 4.170 0.001 0.000 0.295 495 I C -0.475 175.760 176.117 0.197 0.000 1.098 495 I CA -0.213 61.171 61.300 0.140 0.000 1.277 495 I CB -0.468 37.572 38.000 0.067 0.000 1.434 495 I HN 0.456 nan 8.210 nan 0.000 0.498 496 Y N 6.461 126.831 120.300 0.117 0.000 2.331 496 Y HA 0.361 4.911 4.550 0.001 0.000 0.338 496 Y C -0.040 175.904 175.900 0.072 0.000 0.992 496 Y CA -0.541 57.629 58.100 0.117 0.000 1.121 496 Y CB 1.168 39.784 38.460 0.261 0.000 1.184 496 Y HN 0.491 nan 8.280 nan 0.000 0.469 497 Q N 5.191 124.710 119.800 -0.468 0.000 2.347 497 Q HA 0.273 4.613 4.340 0.001 0.000 0.262 497 Q C -1.141 174.507 176.000 -0.587 0.000 0.980 497 Q CA -0.627 54.949 55.803 -0.379 0.000 0.867 497 Q CB 1.951 30.559 28.738 -0.218 0.000 1.242 497 Q HN 0.661 nan 8.270 nan 0.000 0.453 498 E N 2.667 122.670 120.200 -0.328 0.000 2.187 498 E HA 0.223 4.573 4.350 0.001 0.000 0.268 498 E C -1.243 175.310 176.600 -0.078 0.000 0.896 498 E CA -0.647 55.634 56.400 -0.198 0.000 0.766 498 E CB 1.334 31.053 29.700 0.032 0.000 1.142 498 E HN 0.266 nan 8.360 nan 0.000 0.408 499 K N 3.021 123.387 120.400 -0.056 0.000 2.297 499 K HA 0.092 4.412 4.320 0.001 0.000 0.286 499 K C -0.400 176.203 176.600 0.006 0.000 1.053 499 K CA -0.281 55.991 56.287 -0.025 0.000 0.940 499 K CB 0.675 33.161 32.500 -0.023 0.000 1.019 499 K HN 0.408 nan 8.250 nan 0.000 0.475 500 Q N 2.602 122.406 119.800 0.007 0.000 3.135 500 Q HA 0.272 4.613 4.340 0.001 0.000 0.344 500 Q C -0.199 175.811 176.000 0.018 0.000 1.321 500 Q CA -0.229 55.586 55.803 0.020 0.000 1.050 500 Q CB 0.950 29.699 28.738 0.018 0.000 1.498 500 Q HN 0.912 nan 8.270 nan 0.000 0.503 501 G N -0.118 108.693 108.800 0.018 0.000 2.326 501 G HA2 -0.068 3.893 3.960 0.001 0.000 0.413 501 G HA3 -0.068 3.893 3.960 0.001 0.000 0.413 501 G C -0.170 174.736 174.900 0.011 0.000 1.444 501 G CA -0.762 44.347 45.100 0.015 0.000 1.002 501 G HN 0.204 nan 8.290 nan 0.000 0.649 502 E N -0.237 119.969 120.200 0.011 0.000 2.340 502 E HA 0.009 4.359 4.350 0.001 0.000 0.194 502 E C 1.114 177.717 176.600 0.004 0.000 0.996 502 E CA 0.366 56.771 56.400 0.008 0.000 0.869 502 E CB 0.210 29.916 29.700 0.009 0.000 0.835 502 E HN 0.672 nan 8.360 nan 0.000 0.493 503 E N 1.970 122.172 120.200 0.004 0.000 2.436 503 E HA -0.109 4.242 4.350 0.001 0.000 0.262 503 E C -0.101 176.500 176.600 0.000 0.000 1.063 503 E CA 0.399 56.800 56.400 0.002 0.000 0.944 503 E CB 0.473 30.174 29.700 0.003 0.000 0.950 503 E HN 0.112 nan 8.360 nan 0.000 0.444 504 E N 1.087 121.286 120.200 -0.001 0.000 2.482 504 E HA -0.123 4.228 4.350 0.001 0.000 0.200 504 E C 0.068 176.667 176.600 -0.003 0.000 1.147 504 E CA 0.709 57.107 56.400 -0.003 0.000 0.912 504 E CB -0.012 29.686 29.700 -0.002 0.000 0.938 504 E HN 0.586 nan 8.360 nan 0.000 0.519 505 D N -0.489 119.910 120.400 -0.002 0.000 2.449 505 D HA 0.102 4.742 4.640 0.001 0.000 0.255 505 D C 0.207 176.506 176.300 -0.002 0.000 1.121 505 D CA -0.004 53.995 54.000 -0.002 0.000 0.830 505 D CB 0.425 41.225 40.800 -0.000 0.000 1.280 505 D HN 0.107 nan 8.370 nan 0.000 0.522 506 A N 1.205 124.024 122.820 -0.002 0.000 2.565 506 A HA 0.068 4.388 4.320 0.001 0.000 0.237 506 A C 0.159 177.740 177.584 -0.005 0.000 1.053 506 A CA 0.287 52.323 52.037 -0.001 0.000 0.755 506 A CB -0.012 18.989 19.000 0.001 0.000 0.980 506 A HN 0.342 nan 8.150 nan 0.000 0.506 507 E N 0.958 121.156 120.200 -0.003 0.000 2.465 507 E HA 0.055 4.405 4.350 0.001 0.000 0.260 507 E C -0.018 176.574 176.600 -0.013 0.000 0.980 507 E CA -0.001 56.395 56.400 -0.006 0.000 0.927 507 E CB 0.635 30.334 29.700 -0.002 0.000 0.934 507 E HN 0.548 nan 8.360 nan 0.000 0.459 508 I N 5.612 126.169 120.570 -0.022 0.000 2.342 508 I HA 0.254 4.425 4.170 0.001 0.000 0.291 508 I C -0.275 175.823 176.117 -0.032 0.000 1.010 508 I CA -0.362 60.916 61.300 -0.036 0.000 1.308 508 I CB 0.201 38.169 38.000 -0.052 0.000 1.400 508 I HN 0.517 nan 8.210 nan 0.000 0.488 509 I N 6.543 127.094 120.570 -0.032 0.000 2.910 509 I HA 0.622 4.792 4.170 0.001 0.000 0.310 509 I C -1.070 175.029 176.117 -0.031 0.000 1.043 509 I CA -0.820 60.465 61.300 -0.024 0.000 1.053 509 I CB 1.954 39.948 38.000 -0.010 0.000 1.242 509 I HN 0.214 nan 8.210 nan 0.000 0.452 510 V N 3.103 123.002 119.914 -0.025 0.000 2.398 510 V HA 0.424 4.544 4.120 0.001 0.000 0.286 510 V C -0.065 176.025 176.094 -0.007 0.000 1.026 510 V CA -0.667 61.625 62.300 -0.013 0.000 0.868 510 V CB 1.064 32.875 31.823 -0.021 0.000 0.982 510 V HN 0.656 nan 8.190 nan 0.000 0.443 511 K N 5.252 125.687 120.400 0.059 0.000 2.235 511 K HA 0.627 4.948 4.320 0.001 0.000 0.266 511 K C -1.000 175.568 176.600 -0.054 0.000 0.980 511 K CA -0.451 55.800 56.287 -0.060 0.000 0.849 511 K CB 2.005 34.478 32.500 -0.044 0.000 1.098 511 K HN 0.557 nan 8.250 nan 0.000 0.445 512 I N 4.145 124.602 120.570 -0.189 0.000 2.307 512 I HA 0.239 4.409 4.170 0.001 0.000 0.289 512 I C -0.553 175.425 176.117 -0.232 0.000 1.021 512 I CA -0.633 60.605 61.300 -0.104 0.000 1.224 512 I CB 0.320 38.264 38.000 -0.093 0.000 1.376 512 I HN 0.348 nan 8.210 nan 0.000 0.470 513 F N 5.789 125.709 119.950 -0.050 0.000 2.411 513 F HA 0.432 4.959 4.527 0.001 0.000 0.350 513 F C 0.161 175.887 175.800 -0.123 0.000 1.114 513 F CA -0.638 57.303 58.000 -0.099 0.000 1.135 513 F CB 1.422 40.434 39.000 0.018 0.000 1.120 513 F HN 0.054 nan 8.300 nan 0.000 0.495 514 V N 3.216 123.092 119.914 -0.064 0.000 2.376 514 V HA 0.240 4.361 4.120 0.001 0.000 0.287 514 V C -0.339 175.566 176.094 -0.316 0.000 1.015 514 V CA -0.958 61.219 62.300 -0.205 0.000 0.834 514 V CB 1.420 33.093 31.823 -0.251 0.000 1.001 514 V HN 0.706 nan 8.190 nan 0.000 0.428 515 E N 4.278 124.276 120.200 -0.336 0.000 2.081 515 E HA 0.468 4.819 4.350 0.001 0.000 0.281 515 E C -1.215 175.220 176.600 -0.275 0.000 0.986 515 E CA -0.422 55.806 56.400 -0.287 0.000 0.796 515 E CB 0.708 30.301 29.700 -0.178 0.000 1.085 515 E HN 0.520 nan 8.360 nan 0.000 0.398 516 F N 1.229 121.157 119.950 -0.037 0.000 2.380 516 F HA 0.072 4.600 4.527 0.001 0.000 0.321 516 F C 2.004 177.812 175.800 0.013 0.000 1.103 516 F CA -0.183 57.821 58.000 0.006 0.000 1.067 516 F CB 1.379 40.388 39.000 0.014 0.000 1.265 516 F HN 0.534 nan 8.300 nan 0.000 0.517 517 S N 0.624 116.467 115.700 0.237 0.000 2.406 517 S HA 0.048 4.519 4.470 0.001 0.000 0.228 517 S C 0.289 174.958 174.600 0.115 0.000 1.020 517 S CA 0.619 58.901 58.200 0.136 0.000 0.965 517 S CB -0.171 63.098 63.200 0.114 0.000 0.798 517 S HN 0.528 nan 8.310 nan 0.000 0.488 518 I N -0.945 119.703 120.570 0.129 0.000 2.827 518 I HA 0.577 4.747 4.170 0.001 0.000 0.298 518 I C 0.645 176.798 176.117 0.059 0.000 1.235 518 I CA -0.638 60.708 61.300 0.076 0.000 1.021 518 I CB 1.648 39.678 38.000 0.050 0.000 1.259 518 I HN 0.016 nan 8.210 nan 0.000 0.427 519 A N 3.261 126.101 122.820 0.034 0.000 2.125 519 A HA -0.124 4.197 4.320 0.001 0.000 0.219 519 A C 1.989 179.566 177.584 -0.013 0.000 1.156 519 A CA 1.917 53.963 52.037 0.015 0.000 0.671 519 A CB -0.817 18.187 19.000 0.006 0.000 0.794 519 A HN 0.891 nan 8.150 nan 0.000 0.459 520 S N -0.179 115.509 115.700 -0.019 0.000 2.406 520 S HA -0.136 4.334 4.470 0.001 0.000 0.228 520 S C 1.566 176.134 174.600 -0.053 0.000 1.020 520 S CA 1.150 59.338 58.200 -0.020 0.000 0.965 520 S CB -0.303 62.888 63.200 -0.015 0.000 0.798 520 S HN 0.697 nan 8.310 nan 0.000 0.488 521 E N 1.270 121.398 120.200 -0.120 0.000 2.046 521 E HA -0.064 4.286 4.350 0.001 0.000 0.190 521 E C 2.161 178.338 176.600 -0.706 0.000 0.982 521 E CA 1.561 57.773 56.400 -0.312 0.000 0.800 521 E CB -0.483 29.085 29.700 -0.220 0.000 0.756 521 E HN 0.591 nan 8.360 nan 0.000 0.449 522 T N 0.523 114.729 114.554 -0.580 0.000 2.684 522 T HA -0.246 4.104 4.350 0.001 0.000 0.267 522 T C 1.740 176.262 174.700 -0.297 0.000 1.036 522 T CA 1.507 63.328 62.100 -0.464 0.000 1.148 522 T CB -0.476 68.376 68.868 -0.026 0.000 0.863 522 T HN 0.334 nan 8.240 nan 0.000 0.436 523 H N 1.607 120.530 119.070 -0.244 0.000 2.352 523 H HA -0.043 4.514 4.556 0.001 0.000 0.299 523 H C 2.203 177.403 175.328 -0.214 0.000 1.097 523 H CA 1.540 57.480 56.048 -0.179 0.000 1.311 523 H CB 0.006 29.698 29.762 -0.117 0.000 1.377 523 H HN 0.330 nan 8.280 nan 0.000 0.504 524 K N 0.130 120.365 120.400 -0.275 0.000 2.026 524 K HA -0.086 4.235 4.320 0.001 0.000 0.208 524 K C 2.469 178.754 176.600 -0.526 0.000 1.048 524 K CA 1.084 57.200 56.287 -0.285 0.000 0.929 524 K CB -0.069 32.377 32.500 -0.090 0.000 0.713 524 K HN 0.251 nan 8.250 nan 0.000 0.439 525 A N 1.335 123.675 122.820 -0.801 0.000 1.877 525 A HA -0.146 4.174 4.320 0.001 0.000 0.216 525 A C 2.137 179.294 177.584 -0.712 0.000 1.186 525 A CA 1.293 52.549 52.037 -1.301 0.000 0.620 525 A CB -0.594 17.847 19.000 -0.930 0.000 0.822 525 A HN 0.174 nan 8.150 nan 0.000 0.443 526 I N -0.401 119.903 120.570 -0.443 0.000 2.127 526 I HA -0.297 3.873 4.170 0.001 0.000 0.241 526 I C 2.681 178.638 176.117 -0.265 0.000 1.075 526 I CA 1.364 62.496 61.300 -0.280 0.000 1.334 526 I CB -0.306 37.574 38.000 -0.200 0.000 1.040 526 I HN 0.328 nan 8.210 nan 0.000 0.405 527 Q N 0.314 119.912 119.800 -0.337 0.000 2.170 527 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 527 Q C 2.318 178.222 176.000 -0.161 0.000 0.976 527 Q CA 1.717 57.364 55.803 -0.259 0.000 0.858 527 Q CB -0.362 28.171 28.738 -0.343 0.000 0.907 527 Q HN 0.595 nan 8.270 nan 0.000 0.433 528 A N -0.173 122.532 122.820 -0.192 0.000 2.072 528 A HA 0.054 4.374 4.320 0.001 0.000 0.216 528 A C 1.995 179.592 177.584 0.023 0.000 1.156 528 A CA 0.477 52.486 52.037 -0.047 0.000 0.701 528 A CB -0.081 18.963 19.000 0.072 0.000 0.816 528 A HN 0.270 nan 8.150 nan 0.000 0.458 529 L N -1.111 120.087 121.223 -0.041 0.000 2.425 529 L HA 0.123 4.463 4.340 0.001 0.000 0.215 529 L C 0.598 177.520 176.870 0.087 0.000 1.065 529 L CA -0.204 54.703 54.840 0.113 0.000 0.842 529 L CB -0.309 41.780 42.059 0.049 0.000 1.033 529 L HN 0.241 nan 8.230 nan 0.000 0.474 530 N N 1.069 119.759 118.700 -0.017 0.000 2.440 530 N HA 0.155 4.895 4.740 0.001 0.000 0.265 530 N C 0.996 176.502 175.510 -0.007 0.000 1.239 530 N CA 1.338 54.369 53.050 -0.032 0.000 0.909 530 N CB 0.784 39.233 38.487 -0.062 0.000 1.066 530 N HN 0.357 nan 8.380 nan 0.000 0.474 531 G N 2.267 111.052 108.800 -0.025 0.000 2.217 531 G HA2 -0.277 3.684 3.960 0.001 0.000 0.246 531 G HA3 -0.277 3.684 3.960 0.001 0.000 0.246 531 G C 0.193 175.082 174.900 -0.018 0.000 0.990 531 G CA -0.013 45.062 45.100 -0.042 0.000 0.627 531 G HN 0.625 nan 8.290 nan 0.000 0.522 532 R N -0.041 120.509 120.500 0.084 0.000 2.438 532 R HA 0.512 4.853 4.340 0.001 0.000 0.287 532 R C -0.025 176.400 176.300 0.209 0.000 1.077 532 R CA -0.729 55.469 56.100 0.164 0.000 1.034 532 R CB 0.094 30.483 30.300 0.148 0.000 0.993 532 R HN 0.319 nan 8.270 nan 0.000 0.459 533 W N 3.343 124.688 121.300 0.075 0.000 2.218 533 W HA 0.233 4.894 4.660 0.001 0.000 0.326 533 W C 0.502 177.042 176.519 0.036 0.000 1.276 533 W CA -0.124 57.288 57.345 0.111 0.000 1.210 533 W CB 0.165 29.647 29.460 0.038 0.000 1.143 533 W HN 0.521 nan 8.180 nan 0.000 0.563 534 F N 1.005 121.082 119.950 0.211 0.000 2.060 534 F HA 0.385 4.912 4.527 0.001 0.000 0.218 534 F C 1.494 177.370 175.800 0.127 0.000 1.186 534 F CA -0.023 58.056 58.000 0.132 0.000 1.281 534 F CB -0.815 38.229 39.000 0.072 0.000 1.741 534 F HN 0.246 nan 8.300 nan 0.000 0.359 535 A N -0.009 123.010 122.820 0.332 0.000 3.282 535 A HA 0.530 4.850 4.320 0.001 0.000 0.287 535 A C 0.913 178.607 177.584 0.183 0.000 1.366 535 A CA 0.362 52.519 52.037 0.201 0.000 1.069 535 A CB -1.326 17.768 19.000 0.157 0.000 1.109 535 A HN 1.141 nan 8.150 nan 0.000 0.638 536 G N 0.013 108.952 108.800 0.233 0.000 2.157 536 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 536 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 536 G C 0.207 175.314 174.900 0.346 0.000 0.979 536 G CA 0.264 45.519 45.100 0.258 0.000 0.650 536 G HN 0.685 nan 8.290 nan 0.000 0.529 537 R N -0.070 120.612 120.500 0.304 0.000 2.534 537 R HA 0.500 4.840 4.340 0.001 0.000 0.301 537 R C -0.137 176.133 176.300 -0.050 0.000 0.961 537 R CA -0.865 55.308 56.100 0.121 0.000 0.871 537 R CB 1.627 31.956 30.300 0.049 0.000 1.170 537 R HN 0.132 nan 8.270 nan 0.000 0.446 538 K N 2.743 122.793 120.400 -0.583 0.000 2.316 538 K HA 0.202 4.523 4.320 0.001 0.000 0.289 538 K C -0.676 175.688 176.600 -0.392 0.000 1.070 538 K CA -0.270 55.473 56.287 -0.907 0.000 0.928 538 K CB 0.822 32.380 32.500 -1.569 0.000 1.039 538 K HN 0.268 nan 8.250 nan 0.000 0.480 539 V N 4.977 124.769 119.914 -0.204 0.000 2.481 539 V HA 0.206 4.326 4.120 0.001 0.000 0.286 539 V C -0.271 175.735 176.094 -0.147 0.000 1.042 539 V CA -0.863 61.337 62.300 -0.166 0.000 0.928 539 V CB 1.688 33.373 31.823 -0.230 0.000 0.986 539 V HN 0.483 nan 8.190 nan 0.000 0.462 540 V N 4.479 124.303 119.914 -0.150 0.000 2.350 540 V HA 0.692 4.812 4.120 0.001 0.000 0.276 540 V C 0.394 176.414 176.094 -0.123 0.000 1.028 540 V CA -0.376 61.852 62.300 -0.119 0.000 0.860 540 V CB 1.260 33.021 31.823 -0.104 0.000 0.990 540 V HN 0.974 nan 8.190 nan 0.000 0.453 541 A N 5.647 128.404 122.820 -0.105 0.000 2.303 541 A HA 0.898 5.218 4.320 0.001 0.000 0.320 541 A C -0.193 177.339 177.584 -0.086 0.000 1.192 541 A CA -0.528 51.443 52.037 -0.110 0.000 0.821 541 A CB 0.851 19.782 19.000 -0.116 0.000 1.188 541 A HN 0.934 nan 8.150 nan 0.000 0.492 542 E N 0.740 120.897 120.200 -0.071 0.000 2.445 542 E HA 0.572 4.922 4.350 0.001 0.000 0.279 542 E C -0.714 175.883 176.600 -0.004 0.000 1.018 542 E CA -1.085 55.293 56.400 -0.037 0.000 0.816 542 E CB 1.200 30.887 29.700 -0.022 0.000 1.356 542 E HN 0.740 nan 8.360 nan 0.000 0.462 543 V N -0.621 119.302 119.914 0.016 0.000 2.843 543 V HA 0.278 4.399 4.120 0.001 0.000 0.305 543 V C -0.610 175.548 176.094 0.107 0.000 1.065 543 V CA -0.218 62.111 62.300 0.048 0.000 1.116 543 V CB -0.109 31.731 31.823 0.029 0.000 0.968 543 V HN 0.691 nan 8.190 nan 0.000 0.487 544 Y N 1.773 122.077 120.300 0.006 0.000 2.409 544 Y HA 0.469 5.020 4.550 0.001 0.000 0.343 544 Y C 0.187 176.127 175.900 0.066 0.000 0.973 544 Y CA -1.074 57.064 58.100 0.063 0.000 1.064 544 Y CB 1.581 40.139 38.460 0.163 0.000 1.207 544 Y HN 0.990 nan 8.280 nan 0.000 0.452 545 D N 3.938 124.073 120.400 -0.441 0.000 2.520 545 D HA -0.088 4.553 4.640 0.001 0.000 0.243 545 D C 1.051 177.347 176.300 -0.006 0.000 1.160 545 D CA 0.871 54.731 54.000 -0.232 0.000 0.877 545 D CB 0.980 41.596 40.800 -0.306 0.000 1.150 545 D HN 0.782 nan 8.370 nan 0.000 0.494 546 Q N 2.870 122.705 119.800 0.058 0.000 2.079 546 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 546 Q C 1.546 177.641 176.000 0.160 0.000 0.974 546 Q CA 1.099 56.984 55.803 0.138 0.000 0.840 546 Q CB 0.131 28.919 28.738 0.083 0.000 0.898 546 Q HN 0.715 nan 8.270 nan 0.000 0.430 547 E N -0.045 120.202 120.200 0.077 0.000 2.106 547 E HA -0.181 4.169 4.350 0.001 0.000 0.192 547 E C 2.031 178.669 176.600 0.062 0.000 0.984 547 E CA 0.572 57.007 56.400 0.057 0.000 0.806 547 E CB 0.173 29.884 29.700 0.018 0.000 0.750 547 E HN 0.303 nan 8.360 nan 0.000 0.458 548 R N -0.299 120.237 120.500 0.061 0.000 2.080 548 R HA -0.168 4.172 4.340 0.001 0.000 0.236 548 R C 2.329 178.730 176.300 0.167 0.000 1.137 548 R CA 1.682 57.833 56.100 0.084 0.000 0.943 548 R CB -0.568 29.745 30.300 0.022 0.000 0.846 548 R HN 0.197 nan 8.270 nan 0.000 0.431 549 F N 2.322 122.368 119.950 0.159 0.000 2.095 549 F HA -0.244 4.284 4.527 0.001 0.000 0.298 549 F C 1.771 177.549 175.800 -0.038 0.000 1.104 549 F CA 1.793 59.823 58.000 0.050 0.000 1.232 549 F CB -0.181 38.896 39.000 0.128 0.000 0.987 549 F HN -0.021 nan 8.300 nan 0.000 0.475 550 D N -0.128 120.360 120.400 0.147 0.000 2.182 550 D HA -0.178 4.463 4.640 0.001 0.000 0.201 550 D C 1.286 177.542 176.300 -0.073 0.000 0.986 550 D CA 1.189 55.209 54.000 0.032 0.000 0.847 550 D CB -0.491 40.359 40.800 0.084 0.000 0.942 550 D HN 0.440 nan 8.370 nan 0.000 0.467 551 N N 0.067 118.728 118.700 -0.064 0.000 2.276 551 N HA 0.013 4.754 4.740 0.001 0.000 0.212 551 N C -0.396 175.037 175.510 -0.128 0.000 1.127 551 N CA 0.080 53.083 53.050 -0.077 0.000 0.834 551 N CB 0.648 39.113 38.487 -0.037 0.000 1.014 551 N HN -0.161 nan 8.380 nan 0.000 0.491 552 S N 0.786 116.346 115.700 -0.232 0.000 3.561 552 S HA -0.181 4.290 4.470 0.001 0.000 0.318 552 S C -0.289 174.166 174.600 -0.241 0.000 1.181 552 S CA 0.682 58.702 58.200 -0.300 0.000 0.916 552 S CB -1.278 61.791 63.200 -0.218 0.000 0.966 552 S HN 0.566 nan 8.310 nan 0.000 0.550 553 D N 0.956 121.251 120.400 -0.176 0.000 2.467 553 D HA 0.460 5.100 4.640 0.001 0.000 0.220 553 D C 0.514 176.763 176.300 -0.085 0.000 1.103 553 D CA -0.478 53.468 54.000 -0.089 0.000 0.886 553 D CB 0.165 40.966 40.800 0.001 0.000 1.025 553 D HN 0.370 nan 8.370 nan 0.000 0.514 554 L N 2.726 123.757 121.223 -0.321 0.000 2.872 554 L HA 0.125 4.466 4.340 0.001 0.000 0.245 554 L C 1.713 178.485 176.870 -0.164 0.000 1.211 554 L CA -0.100 54.371 54.840 -0.616 0.000 1.013 554 L CB 0.022 41.156 42.059 -1.541 0.000 1.326 554 L HN 0.320 nan 8.230 nan 0.000 0.525 555 S N -0.973 114.792 115.700 0.108 0.000 2.528 555 S HA 0.214 4.685 4.470 0.001 0.000 0.219 555 S C 1.087 175.850 174.600 0.271 0.000 0.985 555 S CA 0.102 58.428 58.200 0.209 0.000 0.914 555 S CB 0.242 63.533 63.200 0.151 0.000 0.776 555 S HN 0.273 nan 8.310 nan 0.000 0.526 556 A N 0.000 123.057 122.820 0.395 0.000 2.254 556 A HA 0.000 4.320 4.320 0.001 0.000 0.244 556 A CA 0.000 52.234 52.037 0.329 0.000 0.836 556 A CB 0.000 19.079 19.000 0.132 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486