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 3ert_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LYDLLLEMLD AHRLHAP 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 0.000 176.888 176.870 0.031 0.000 1.165 306 L CA 0.000 54.856 54.840 0.027 0.000 0.813 306 L CB 0.000 42.073 42.059 0.024 0.000 0.961 307 A N 1.542 124.392 122.820 0.050 0.000 2.067 307 A HA 0.217 4.539 4.320 0.003 0.000 0.219 307 A C 1.700 179.293 177.584 0.016 0.000 1.158 307 A CA 1.906 53.962 52.037 0.031 0.000 0.661 307 A CB -0.303 18.724 19.000 0.044 0.000 0.801 307 A HN 1.541 nan 8.150 nan 0.000 0.452 308 L N 0.405 121.649 121.223 0.036 0.000 2.552 308 L HA -0.009 4.333 4.340 0.003 0.000 0.227 308 L C 2.232 179.107 176.870 0.007 0.000 1.146 308 L CA 1.248 56.098 54.840 0.017 0.000 0.858 308 L CB -0.152 41.932 42.059 0.042 0.000 0.969 308 L HN 0.445 nan 8.230 nan 0.000 0.451 309 S N -1.792 113.912 115.700 0.007 0.000 2.511 309 S HA 0.212 4.684 4.470 0.003 0.000 0.214 309 S C 0.690 175.283 174.600 -0.011 0.000 0.997 309 S CA -0.380 57.819 58.200 -0.001 0.000 0.908 309 S CB -0.126 63.075 63.200 0.003 0.000 0.803 309 S HN 0.064 nan 8.310 nan 0.000 0.504 310 L N 3.895 125.110 121.223 -0.014 0.000 2.506 310 L HA 0.261 4.603 4.340 0.003 0.000 0.281 310 L C 1.158 178.004 176.870 -0.040 0.000 1.228 310 L CA 0.618 55.444 54.840 -0.024 0.000 0.850 310 L CB 0.158 42.203 42.059 -0.023 0.000 1.110 310 L HN 0.449 nan 8.230 nan 0.000 0.496 311 T N -0.566 113.957 114.554 -0.052 0.000 2.881 311 T HA 0.582 4.934 4.350 0.003 0.000 0.278 311 T C 1.217 175.848 174.700 -0.116 0.000 0.982 311 T CA -0.281 61.767 62.100 -0.087 0.000 0.989 311 T CB 1.103 69.916 68.868 -0.092 0.000 1.058 311 T HN 0.605 nan 8.240 nan 0.000 0.529 312 A N 0.999 123.695 122.820 -0.206 0.000 1.873 312 A HA -0.137 4.185 4.320 0.003 0.000 0.218 312 A C 2.010 179.513 177.584 -0.135 0.000 1.193 312 A CA 2.060 53.959 52.037 -0.230 0.000 0.629 312 A CB -1.299 17.358 19.000 -0.572 0.000 0.826 312 A HN 0.905 nan 8.150 nan 0.000 0.447 313 D N -0.923 119.384 120.400 -0.154 0.000 2.178 313 D HA -0.131 4.512 4.640 0.003 0.000 0.201 313 D C 2.128 178.419 176.300 -0.016 0.000 0.980 313 D CA 1.337 55.323 54.000 -0.023 0.000 0.842 313 D CB -0.304 40.496 40.800 0.001 0.000 0.948 313 D HN 0.650 nan 8.370 nan 0.000 0.472 314 Q N -0.802 118.976 119.800 -0.037 0.000 2.172 314 Q HA -0.063 4.279 4.340 0.003 0.000 0.200 314 Q C 1.959 177.947 176.000 -0.020 0.000 0.964 314 Q CA 0.696 56.486 55.803 -0.023 0.000 0.855 314 Q CB 0.025 28.747 28.738 -0.027 0.000 0.918 314 Q HN 0.149 nan 8.270 nan 0.000 0.444 315 M N -0.346 119.237 119.600 -0.029 0.000 2.099 315 M HA -0.127 4.355 4.480 0.003 0.000 0.262 315 M C 1.823 178.115 176.300 -0.014 0.000 1.067 315 M CA 1.469 56.754 55.300 -0.026 0.000 1.124 315 M CB -0.222 32.358 32.600 -0.032 0.000 1.353 315 M HN 0.006 nan 8.290 nan 0.000 0.410 316 V N -0.157 119.757 119.914 -0.001 0.000 2.295 316 V HA -0.256 3.866 4.120 0.003 0.000 0.246 316 V C 2.600 178.703 176.094 0.014 0.000 1.049 316 V CA 2.075 64.382 62.300 0.011 0.000 1.024 316 V CB -1.519 30.324 31.823 0.034 0.000 0.648 316 V HN 0.761 nan 8.190 nan 0.000 0.447 317 S N 0.825 116.534 115.700 0.015 0.000 2.383 317 S HA -0.201 4.271 4.470 0.003 0.000 0.229 317 S C 2.096 176.706 174.600 0.016 0.000 1.030 317 S CA 1.755 59.966 58.200 0.019 0.000 1.002 317 S CB -0.427 62.783 63.200 0.017 0.000 0.829 317 S HN 0.592 nan 8.310 nan 0.000 0.467 318 A N 1.884 124.707 122.820 0.005 0.000 1.877 318 A HA 0.090 4.412 4.320 0.003 0.000 0.216 318 A C 2.399 179.985 177.584 0.004 0.000 1.186 318 A CA 1.615 53.651 52.037 -0.001 0.000 0.620 318 A CB -0.936 18.053 19.000 -0.017 0.000 0.822 318 A HN 0.593 nan 8.150 nan 0.000 0.443 319 L N -0.746 120.479 121.223 0.004 0.000 2.056 319 L HA -0.157 4.185 4.340 0.003 0.000 0.207 319 L C 2.609 179.522 176.870 0.072 0.000 1.078 319 L CA 0.997 55.855 54.840 0.030 0.000 0.749 319 L CB -0.604 41.462 42.059 0.012 0.000 0.901 319 L HN 0.366 nan 8.230 nan 0.000 0.433 320 L N -0.322 120.930 121.223 0.048 0.000 2.042 320 L HA -0.252 4.090 4.340 0.003 0.000 0.210 320 L C 2.135 179.049 176.870 0.073 0.000 1.076 320 L CA 1.206 56.080 54.840 0.056 0.000 0.749 320 L CB -0.573 41.511 42.059 0.043 0.000 0.893 320 L HN 0.272 nan 8.230 nan 0.000 0.432 321 D N -0.029 120.408 120.400 0.062 0.000 2.219 321 D HA -0.114 4.528 4.640 0.003 0.000 0.205 321 D C 2.010 178.363 176.300 0.088 0.000 0.970 321 D CA 1.246 55.284 54.000 0.063 0.000 0.851 321 D CB 0.063 40.890 40.800 0.044 0.000 0.943 321 D HN 0.293 nan 8.370 nan 0.000 0.488 322 A N 0.364 123.251 122.820 0.111 0.000 2.238 322 A HA -0.023 4.299 4.320 0.003 0.000 0.208 322 A C 0.817 178.598 177.584 0.329 0.000 1.177 322 A CA 0.088 52.227 52.037 0.171 0.000 0.804 322 A CB -0.019 19.028 19.000 0.079 0.000 0.823 322 A HN -0.065 nan 8.150 nan 0.000 0.482 323 E N 1.924 122.264 120.200 0.234 0.000 2.558 323 E HA 0.091 4.443 4.350 0.003 0.000 0.255 323 E C -2.085 174.588 176.600 0.122 0.000 0.968 323 E CA -0.995 55.502 56.400 0.161 0.000 0.939 323 E CB 0.402 30.161 29.700 0.099 0.000 0.921 323 E HN 0.389 nan 8.360 nan 0.000 0.477 324 P HA 0.261 nan 4.420 nan 0.000 0.276 324 P C -2.383 174.908 177.300 -0.015 0.000 1.252 324 P CA -1.176 61.950 63.100 0.043 0.000 0.802 324 P CB -0.146 31.555 31.700 0.001 0.000 1.035 325 P HA 0.342 nan 4.420 nan 0.000 0.276 325 P C -0.242 176.997 177.300 -0.103 0.000 1.244 325 P CA -0.321 62.724 63.100 -0.093 0.000 0.801 325 P CB 0.858 32.471 31.700 -0.145 0.000 1.006 326 I N 1.919 122.458 120.570 -0.052 0.000 2.337 326 I HA 0.174 4.346 4.170 0.003 0.000 0.291 326 I C 0.713 176.791 176.117 -0.065 0.000 1.046 326 I CA -0.487 60.775 61.300 -0.064 0.000 1.324 326 I CB 0.293 38.252 38.000 -0.068 0.000 1.409 326 I HN 0.134 nan 8.210 nan 0.000 0.494 327 L N 6.439 127.622 121.223 -0.066 0.000 2.416 327 L HA 0.377 4.719 4.340 0.003 0.000 0.262 327 L C -0.658 176.191 176.870 -0.035 0.000 1.093 327 L CA -0.690 54.156 54.840 0.011 0.000 0.801 327 L CB 0.651 42.726 42.059 0.026 0.000 1.191 327 L HN 0.361 nan 8.230 nan 0.000 0.459 328 Y N -0.345 119.963 120.300 0.013 0.000 2.453 328 Y HA 0.237 4.789 4.550 0.003 0.000 0.326 328 Y C 0.657 176.587 175.900 0.049 0.000 1.186 328 Y CA -0.121 57.993 58.100 0.023 0.000 1.200 328 Y CB 1.965 40.416 38.460 -0.014 0.000 1.247 328 Y HN 0.503 nan 8.280 nan 0.000 0.482 329 S N 0.974 116.804 115.700 0.218 0.000 2.592 329 S HA 0.150 4.622 4.470 0.003 0.000 0.271 329 S C -0.415 174.299 174.600 0.191 0.000 1.326 329 S CA -0.616 57.722 58.200 0.230 0.000 1.024 329 S CB 0.297 63.707 63.200 0.350 0.000 0.921 329 S HN 0.677 nan 8.310 nan 0.000 0.527 330 E N 2.968 123.276 120.200 0.180 0.000 2.014 330 E HA 0.385 4.738 4.350 0.003 0.000 0.275 330 E C -1.346 175.370 176.600 0.192 0.000 0.997 330 E CA -0.360 56.108 56.400 0.113 0.000 0.804 330 E CB 0.569 30.322 29.700 0.089 0.000 1.090 330 E HN 0.607 nan 8.360 nan 0.000 0.401 331 Y N -0.273 120.063 120.300 0.061 0.000 2.662 331 Y HA 0.253 4.805 4.550 0.004 0.000 0.334 331 Y C -1.218 174.712 175.900 0.051 0.000 1.185 331 Y CA -1.583 56.547 58.100 0.050 0.000 1.074 331 Y CB 0.722 39.218 38.460 0.060 0.000 1.330 331 Y HN 0.045 nan 8.280 nan 0.000 0.458 332 D N 4.100 124.644 120.400 0.240 0.000 2.342 332 D HA 0.246 4.888 4.640 0.003 0.000 0.260 332 D C -1.804 174.651 176.300 0.257 0.000 1.278 332 D CA -1.871 52.211 54.000 0.136 0.000 0.910 332 D CB 1.483 42.357 40.800 0.123 0.000 1.079 332 D HN 0.450 nan 8.370 nan 0.000 0.496 333 P HA -0.086 nan 4.420 nan 0.000 0.223 333 P C 1.173 178.578 177.300 0.175 0.000 1.151 333 P CA 1.007 64.209 63.100 0.170 0.000 0.787 333 P CB 0.138 31.825 31.700 -0.023 0.000 0.788 334 T N -4.798 109.822 114.554 0.109 0.000 3.067 334 T HA 0.179 4.531 4.350 0.003 0.000 0.257 334 T C 1.136 175.894 174.700 0.096 0.000 1.105 334 T CA 0.050 62.201 62.100 0.084 0.000 1.104 334 T CB -0.782 68.114 68.868 0.048 0.000 0.925 334 T HN 0.028 nan 8.240 nan 0.000 0.498 335 R N 1.791 122.367 120.500 0.126 0.000 2.528 335 R HA 0.686 5.028 4.340 0.003 0.000 0.271 335 R C -2.869 173.503 176.300 0.120 0.000 1.056 335 R CA -2.114 54.050 56.100 0.106 0.000 1.117 335 R CB -1.421 28.939 30.300 0.100 0.000 1.085 335 R HN 0.322 nan 8.270 nan 0.000 0.530 336 P HA 0.057 nan 4.420 nan 0.000 0.265 336 P C 0.074 177.422 177.300 0.079 0.000 1.187 336 P CA -0.128 63.021 63.100 0.082 0.000 0.766 336 P CB 0.200 31.926 31.700 0.042 0.000 0.820 337 F N 2.947 122.872 119.950 -0.041 0.000 2.234 337 F HA -0.156 4.372 4.527 0.003 0.000 0.296 337 F C 2.079 177.823 175.800 -0.093 0.000 1.089 337 F CA 1.722 59.657 58.000 -0.107 0.000 1.343 337 F CB -0.631 38.304 39.000 -0.108 0.000 1.040 337 F HN 0.293 nan 8.300 nan 0.000 0.498 338 S N -0.263 115.355 115.700 -0.138 0.000 2.420 338 S HA -0.258 4.214 4.470 0.003 0.000 0.237 338 S C 1.783 176.223 174.600 -0.267 0.000 1.023 338 S CA 1.530 59.595 58.200 -0.224 0.000 0.991 338 S CB -0.816 62.366 63.200 -0.031 0.000 0.792 338 S HN 0.659 nan 8.310 nan 0.000 0.488 339 E N 1.751 121.828 120.200 -0.206 0.000 2.046 339 E HA 0.148 4.500 4.350 0.003 0.000 0.190 339 E C 1.221 177.700 176.600 -0.203 0.000 0.982 339 E CA 0.570 56.878 56.400 -0.154 0.000 0.800 339 E CB -0.248 29.403 29.700 -0.082 0.000 0.756 339 E HN 0.687 nan 8.360 nan 0.000 0.449 340 A N 1.163 123.813 122.820 -0.284 0.000 2.507 340 A HA 0.079 4.401 4.320 0.003 0.000 0.235 340 A C 0.209 177.614 177.584 -0.298 0.000 1.070 340 A CA 0.219 52.092 52.037 -0.273 0.000 0.768 340 A CB 0.570 19.372 19.000 -0.329 0.000 1.011 340 A HN 0.112 nan 8.150 nan 0.000 0.502 341 S N 1.499 117.083 115.700 -0.193 0.000 2.429 341 S HA 0.378 4.850 4.470 0.003 0.000 0.302 341 S C 0.986 175.494 174.600 -0.152 0.000 1.115 341 S CA -0.624 57.481 58.200 -0.158 0.000 1.095 341 S CB 0.502 63.646 63.200 -0.093 0.000 0.987 341 S HN 0.600 nan 8.310 nan 0.000 0.474 342 M N 4.878 124.381 119.600 -0.162 0.000 2.080 342 M HA -0.004 4.478 4.480 0.003 0.000 0.260 342 M C 1.800 178.026 176.300 -0.123 0.000 1.068 342 M CA 1.817 57.028 55.300 -0.148 0.000 1.109 342 M CB -0.965 31.560 32.600 -0.125 0.000 1.342 342 M HN 0.862 nan 8.290 nan 0.000 0.405 343 M N -0.567 118.988 119.600 -0.075 0.000 2.229 343 M HA 0.063 4.545 4.480 0.003 0.000 0.264 343 M C 1.863 178.151 176.300 -0.020 0.000 1.063 343 M CA 1.822 57.104 55.300 -0.029 0.000 1.114 343 M CB -1.183 31.432 32.600 0.025 0.000 1.387 343 M HN 0.267 nan 8.290 nan 0.000 0.420 344 G N -0.067 108.714 108.800 -0.032 0.000 2.402 344 G HA2 -0.111 3.852 3.960 0.003 0.000 0.216 344 G HA3 -0.111 3.852 3.960 0.003 0.000 0.216 344 G C 1.497 176.392 174.900 -0.008 0.000 1.162 344 G CA 0.851 45.941 45.100 -0.017 0.000 0.777 344 G HN 0.486 nan 8.290 nan 0.000 0.539 345 L N -0.058 121.148 121.223 -0.027 0.000 2.027 345 L HA 0.006 4.348 4.340 0.003 0.000 0.206 345 L C 2.921 179.792 176.870 0.000 0.000 1.074 345 L CA 0.677 55.518 54.840 0.001 0.000 0.745 345 L CB -0.436 41.610 42.059 -0.022 0.000 0.898 345 L HN 0.174 nan 8.230 nan 0.000 0.433 346 L N -0.939 120.252 121.223 -0.054 0.000 2.083 346 L HA -0.186 4.156 4.340 0.003 0.000 0.209 346 L C 2.620 179.511 176.870 0.034 0.000 1.083 346 L CA 1.381 56.197 54.840 -0.041 0.000 0.752 346 L CB -0.929 41.060 42.059 -0.117 0.000 0.899 346 L HN 0.281 nan 8.230 nan 0.000 0.433 347 T N -0.562 114.012 114.554 0.033 0.000 2.746 347 T HA -0.192 4.160 4.350 0.003 0.000 0.267 347 T C 1.813 176.539 174.700 0.044 0.000 1.039 347 T CA 1.583 63.713 62.100 0.050 0.000 1.142 347 T CB -0.330 68.559 68.868 0.035 0.000 0.866 347 T HN 0.371 nan 8.240 nan 0.000 0.444 348 N N 0.958 119.682 118.700 0.040 0.000 2.188 348 N HA -0.091 4.651 4.740 0.003 0.000 0.184 348 N C 2.033 177.581 175.510 0.063 0.000 1.018 348 N CA 0.933 54.010 53.050 0.046 0.000 0.858 348 N CB -0.211 38.306 38.487 0.050 0.000 0.989 348 N HN 0.254 nan 8.380 nan 0.000 0.426 349 L N 1.503 122.770 121.223 0.074 0.000 2.027 349 L HA 0.032 4.374 4.340 0.003 0.000 0.206 349 L C 2.461 179.389 176.870 0.098 0.000 1.074 349 L CA 1.913 56.808 54.840 0.092 0.000 0.745 349 L CB -1.092 41.027 42.059 0.099 0.000 0.898 349 L HN 0.180 nan 8.230 nan 0.000 0.433 350 A N -0.575 122.307 122.820 0.104 0.000 1.883 350 A HA -0.248 4.074 4.320 0.003 0.000 0.217 350 A C 2.004 179.632 177.584 0.072 0.000 1.186 350 A CA 1.996 54.108 52.037 0.126 0.000 0.624 350 A CB -1.012 18.094 19.000 0.176 0.000 0.822 350 A HN 0.548 nan 8.150 nan 0.000 0.444 351 D N -0.641 119.779 120.400 0.034 0.000 2.123 351 D HA -0.146 4.496 4.640 0.003 0.000 0.196 351 D C 2.159 178.475 176.300 0.026 0.000 0.992 351 D CA 1.283 55.280 54.000 -0.005 0.000 0.833 351 D CB -0.319 40.476 40.800 -0.009 0.000 0.954 351 D HN 0.464 nan 8.370 nan 0.000 0.455 352 R N 0.363 120.903 120.500 0.067 0.000 2.090 352 R HA -0.006 4.336 4.340 0.003 0.000 0.228 352 R C 2.158 178.567 176.300 0.182 0.000 1.110 352 R CA 0.703 56.870 56.100 0.111 0.000 0.973 352 R CB 0.011 30.388 30.300 0.128 0.000 0.869 352 R HN 0.299 nan 8.270 nan 0.000 0.440 353 E N 0.551 120.843 120.200 0.152 0.000 2.150 353 E HA -0.193 4.159 4.350 0.003 0.000 0.193 353 E C 1.836 178.529 176.600 0.155 0.000 0.985 353 E CA 0.665 57.165 56.400 0.167 0.000 0.814 353 E CB -0.026 29.744 29.700 0.118 0.000 0.752 353 E HN 0.092 nan 8.360 nan 0.000 0.466 354 L N 0.767 122.047 121.223 0.094 0.000 2.042 354 L HA -0.188 4.154 4.340 0.003 0.000 0.210 354 L C 2.198 179.092 176.870 0.040 0.000 1.076 354 L CA 1.396 56.265 54.840 0.049 0.000 0.749 354 L CB -0.335 41.694 42.059 -0.051 0.000 0.893 354 L HN -0.052 nan 8.230 nan 0.000 0.432 355 V N -0.683 119.236 119.914 0.008 0.000 2.295 355 V HA -0.329 3.793 4.120 0.003 0.000 0.246 355 V C 2.536 178.589 176.094 -0.068 0.000 1.049 355 V CA 2.008 64.267 62.300 -0.068 0.000 1.024 355 V CB -1.062 30.669 31.823 -0.154 0.000 0.648 355 V HN 0.548 nan 8.190 nan 0.000 0.447 356 H N -1.032 118.071 119.070 0.056 0.000 2.423 356 H HA -0.054 4.503 4.556 0.003 0.000 0.297 356 H C 2.225 177.624 175.328 0.119 0.000 1.075 356 H CA 1.821 57.915 56.048 0.078 0.000 1.342 356 H CB -0.057 29.744 29.762 0.064 0.000 1.395 356 H HN 0.387 nan 8.280 nan 0.000 0.530 357 M N 0.339 120.068 119.600 0.215 0.000 2.175 357 M HA -0.143 4.339 4.480 0.003 0.000 0.264 357 M C 1.754 178.225 176.300 0.284 0.000 1.063 357 M CA 1.112 56.559 55.300 0.245 0.000 1.119 357 M CB 0.087 32.790 32.600 0.172 0.000 1.377 357 M HN 0.059 nan 8.290 nan 0.000 0.415 358 I N 1.283 121.940 120.570 0.146 0.000 2.127 358 I HA -0.324 3.848 4.170 0.003 0.000 0.241 358 I C 1.995 178.155 176.117 0.071 0.000 1.075 358 I CA 1.518 62.866 61.300 0.080 0.000 1.334 358 I CB -2.055 35.964 38.000 0.030 0.000 1.040 358 I HN 0.365 nan 8.210 nan 0.000 0.405 359 N N -0.040 118.714 118.700 0.089 0.000 2.094 359 N HA -0.256 4.486 4.740 0.003 0.000 0.191 359 N C 1.643 177.218 175.510 0.109 0.000 1.023 359 N CA 1.440 54.542 53.050 0.086 0.000 0.857 359 N CB -0.620 37.927 38.487 0.100 0.000 1.013 359 N HN 0.579 nan 8.380 nan 0.000 0.426 360 W N 1.861 123.150 121.300 -0.019 0.000 2.378 360 W HA -0.012 4.652 4.660 0.007 0.000 0.313 360 W C 2.320 178.762 176.519 -0.128 0.000 1.197 360 W CA 2.133 59.448 57.345 -0.049 0.000 1.304 360 W CB -0.663 28.771 29.460 -0.042 0.000 1.148 360 W HN 0.057 nan 8.180 nan 0.000 0.494 361 A N 0.985 123.518 122.820 -0.479 0.000 1.917 361 A HA -0.290 4.032 4.320 0.003 0.000 0.219 361 A C 1.931 179.078 177.584 -0.728 0.000 1.182 361 A CA 2.365 53.749 52.037 -1.089 0.000 0.633 361 A CB -0.940 17.501 19.000 -0.931 0.000 0.819 361 A HN 0.430 nan 8.150 nan 0.000 0.448 362 K N -0.889 119.363 120.400 -0.247 0.000 2.360 362 K HA -0.069 4.253 4.320 0.003 0.000 0.201 362 K C 1.681 178.241 176.600 -0.068 0.000 1.046 362 K CA 1.124 57.410 56.287 -0.001 0.000 0.945 362 K CB -0.075 32.446 32.500 0.036 0.000 0.750 362 K HN 0.443 nan 8.250 nan 0.000 0.464 363 R N 0.077 120.455 120.500 -0.204 0.000 2.362 363 R HA 0.127 4.469 4.340 0.003 0.000 0.227 363 R C -0.327 175.827 176.300 -0.243 0.000 0.905 363 R CA -0.126 55.875 56.100 -0.164 0.000 1.067 363 R CB 0.756 30.994 30.300 -0.104 0.000 1.078 363 R HN -0.106 nan 8.270 nan 0.000 0.516 364 V N 4.188 123.857 119.914 -0.409 0.000 2.427 364 V HA 0.122 4.244 4.120 0.003 0.000 0.268 364 V C -2.083 173.922 176.094 -0.148 0.000 1.046 364 V CA -1.826 60.240 62.300 -0.391 0.000 0.970 364 V CB 0.874 32.302 31.823 -0.657 0.000 1.001 364 V HN -0.018 nan 8.190 nan 0.000 0.476 365 P HA 0.112 nan 4.420 nan 0.000 0.258 365 P C 1.030 178.339 177.300 0.015 0.000 1.172 365 P CA 1.606 64.690 63.100 -0.027 0.000 0.762 365 P CB 0.299 31.979 31.700 -0.033 0.000 0.764 366 G N 2.740 111.587 108.800 0.079 0.000 2.258 366 G HA2 -0.381 3.581 3.960 0.003 0.000 0.233 366 G HA3 -0.381 3.581 3.960 0.003 0.000 0.233 366 G C 0.860 175.891 174.900 0.218 0.000 1.006 366 G CA 0.174 45.387 45.100 0.187 0.000 0.620 366 G HN 0.485 nan 8.290 nan 0.000 0.511 367 F N 2.332 122.270 119.950 -0.019 0.000 2.134 367 F HA 0.003 4.530 4.527 0.001 0.000 0.299 367 F C 2.691 178.478 175.800 -0.022 0.000 1.097 367 F CA 2.843 60.818 58.000 -0.041 0.000 1.264 367 F CB -0.161 38.753 39.000 -0.143 0.000 1.001 367 F HN 0.419 nan 8.300 nan 0.000 0.479 368 V N -2.735 117.208 119.914 0.047 0.000 3.305 368 V HA -0.102 4.020 4.120 0.003 0.000 0.269 368 V C 1.406 177.441 176.094 -0.099 0.000 1.157 368 V CA 1.519 63.787 62.300 -0.053 0.000 1.157 368 V CB -0.903 30.930 31.823 0.017 0.000 0.772 368 V HN 0.174 nan 8.190 nan 0.000 0.498 369 D N 0.846 121.198 120.400 -0.079 0.000 2.317 369 D HA 0.156 4.798 4.640 0.003 0.000 0.211 369 D C 0.966 177.138 176.300 -0.213 0.000 0.966 369 D CA 0.537 54.447 54.000 -0.149 0.000 0.876 369 D CB 0.059 40.738 40.800 -0.203 0.000 0.927 369 D HN 0.448 nan 8.370 nan 0.000 0.519 370 L N 0.709 121.808 121.223 -0.207 0.000 2.475 370 L HA 0.166 4.508 4.340 0.003 0.000 0.253 370 L C 1.264 178.013 176.870 -0.202 0.000 1.198 370 L CA -0.578 54.132 54.840 -0.215 0.000 0.814 370 L CB 0.414 42.313 42.059 -0.266 0.000 1.134 370 L HN -0.057 nan 8.230 nan 0.000 0.478 371 T N -1.527 112.932 114.554 -0.158 0.000 2.860 371 T HA 0.106 4.458 4.350 0.003 0.000 0.299 371 T C 0.878 175.519 174.700 -0.098 0.000 1.045 371 T CA -0.630 61.408 62.100 -0.103 0.000 1.071 371 T CB 0.947 69.782 68.868 -0.054 0.000 0.985 371 T HN 0.491 nan 8.240 nan 0.000 0.537 372 L N 0.869 122.061 121.223 -0.052 0.000 2.017 372 L HA -0.119 4.223 4.340 0.003 0.000 0.208 372 L C 2.591 179.459 176.870 -0.004 0.000 1.073 372 L CA 2.162 56.976 54.840 -0.043 0.000 0.745 372 L CB -1.301 40.750 42.059 -0.013 0.000 0.894 372 L HN 0.992 nan 8.230 nan 0.000 0.432 373 H N -0.877 118.185 119.070 -0.013 0.000 2.352 373 H HA -0.176 4.381 4.556 0.003 0.000 0.299 373 H C 1.512 176.912 175.328 0.120 0.000 1.097 373 H CA 2.061 58.156 56.048 0.077 0.000 1.311 373 H CB -0.034 29.785 29.762 0.094 0.000 1.377 373 H HN 0.418 nan 8.280 nan 0.000 0.504 374 D N 0.553 120.949 120.400 -0.008 0.000 2.149 374 D HA -0.104 4.538 4.640 0.003 0.000 0.201 374 D C 2.467 178.799 176.300 0.053 0.000 0.972 374 D CA 0.732 54.766 54.000 0.056 0.000 0.835 374 D CB -0.189 40.591 40.800 -0.034 0.000 0.966 374 D HN 0.554 nan 8.370 nan 0.000 0.476 375 Q N 0.114 119.826 119.800 -0.147 0.000 2.084 375 Q HA -0.098 4.244 4.340 0.003 0.000 0.202 375 Q C 2.326 178.365 176.000 0.065 0.000 0.978 375 Q CA 0.874 56.533 55.803 -0.239 0.000 0.844 375 Q CB 0.075 28.579 28.738 -0.390 0.000 0.898 375 Q HN 0.154 nan 8.270 nan 0.000 0.426 376 V N 0.100 119.981 119.914 -0.054 0.000 2.295 376 V HA -0.280 3.842 4.120 0.003 0.000 0.246 376 V C 2.123 178.184 176.094 -0.054 0.000 1.049 376 V CA 2.264 64.470 62.300 -0.157 0.000 1.024 376 V CB -0.662 30.851 31.823 -0.516 0.000 0.648 376 V HN 0.435 nan 8.190 nan 0.000 0.447 377 H N 0.113 119.144 119.070 -0.064 0.000 2.353 377 H HA -0.127 4.431 4.556 0.003 0.000 0.300 377 H C 2.032 177.396 175.328 0.059 0.000 1.090 377 H CA 1.959 58.038 56.048 0.053 0.000 1.327 377 H CB -0.270 29.540 29.762 0.080 0.000 1.383 377 H HN 0.319 nan 8.280 nan 0.000 0.508 378 L N -0.394 120.839 121.223 0.016 0.000 2.046 378 L HA -0.174 4.168 4.340 0.003 0.000 0.208 378 L C 2.562 179.448 176.870 0.027 0.000 1.077 378 L CA 1.152 55.981 54.840 -0.019 0.000 0.747 378 L CB -0.422 41.769 42.059 0.220 0.000 0.896 378 L HN 0.316 nan 8.230 nan 0.000 0.432 379 L N -0.452 120.847 121.223 0.126 0.000 2.109 379 L HA -0.196 4.146 4.340 0.003 0.000 0.207 379 L C 2.598 179.581 176.870 0.189 0.000 1.086 379 L CA 1.091 56.021 54.840 0.150 0.000 0.760 379 L CB -0.331 41.819 42.059 0.151 0.000 0.910 379 L HN 0.303 nan 8.230 nan 0.000 0.437 380 E N -0.812 119.460 120.200 0.120 0.000 2.153 380 E HA -0.281 4.071 4.350 0.003 0.000 0.194 380 E C 2.278 179.018 176.600 0.234 0.000 0.988 380 E CA 1.379 57.910 56.400 0.219 0.000 0.811 380 E CB -0.014 29.784 29.700 0.163 0.000 0.746 380 E HN 0.550 nan 8.360 nan 0.000 0.466 381 C N -0.641 118.653 119.300 -0.009 0.000 2.485 381 C HA 0.338 4.800 4.460 0.003 0.000 0.278 381 C C 2.445 177.379 174.990 -0.093 0.000 1.356 381 C CA 0.902 59.862 59.018 -0.096 0.000 1.747 381 C CB -0.524 27.050 27.740 -0.275 0.000 2.001 381 C HN 0.535 nan 8.230 nan 0.000 0.501 382 A N 0.513 123.312 122.820 -0.035 0.000 2.252 382 A HA 0.161 4.483 4.320 0.003 0.000 0.213 382 A C 1.921 179.481 177.584 -0.040 0.000 1.188 382 A CA 0.434 52.438 52.037 -0.055 0.000 0.863 382 A CB -0.826 18.169 19.000 -0.008 0.000 0.893 382 A HN 0.892 nan 8.150 nan 0.000 0.495 383 W N -0.157 121.139 121.300 -0.008 0.000 2.304 383 W HA -0.265 4.396 4.660 0.003 0.000 0.315 383 W C 1.169 177.687 176.519 -0.002 0.000 1.233 383 W CA 1.522 58.869 57.345 0.003 0.000 1.261 383 W CB -1.101 28.366 29.460 0.012 0.000 1.150 383 W HN 0.294 nan 8.180 nan 0.000 0.494 384 L N 1.867 122.420 121.223 -1.117 0.000 2.109 384 L HA -0.068 4.274 4.340 0.003 0.000 0.207 384 L C 2.600 179.232 176.870 -0.396 0.000 1.086 384 L CA 2.030 56.297 54.840 -0.954 0.000 0.760 384 L CB -0.946 40.326 42.059 -1.312 0.000 0.910 384 L HN 0.006 nan 8.230 nan 0.000 0.437 385 E N -0.453 119.555 120.200 -0.320 0.000 2.077 385 E HA -0.226 4.126 4.350 0.003 0.000 0.193 385 E C 2.250 178.789 176.600 -0.102 0.000 0.989 385 E CA 1.615 57.912 56.400 -0.173 0.000 0.800 385 E CB -0.185 29.435 29.700 -0.133 0.000 0.746 385 E HN 0.537 nan 8.360 nan 0.000 0.452 386 I N 0.998 121.514 120.570 -0.090 0.000 2.226 386 I HA -0.281 3.891 4.170 0.003 0.000 0.245 386 I C 2.319 178.400 176.117 -0.060 0.000 1.100 386 I CA 0.960 62.206 61.300 -0.091 0.000 1.374 386 I CB -0.175 37.773 38.000 -0.087 0.000 1.057 386 I HN 0.120 nan 8.210 nan 0.000 0.413 387 L N -0.359 120.858 121.223 -0.010 0.000 2.046 387 L HA -0.225 4.117 4.340 0.003 0.000 0.208 387 L C 2.640 179.526 176.870 0.027 0.000 1.077 387 L CA 1.464 56.327 54.840 0.039 0.000 0.747 387 L CB -0.416 41.712 42.059 0.115 0.000 0.896 387 L HN 0.289 nan 8.230 nan 0.000 0.432 388 M N -0.748 118.843 119.600 -0.016 0.000 2.132 388 M HA -0.233 4.249 4.480 0.003 0.000 0.263 388 M C 2.367 178.687 176.300 0.034 0.000 1.065 388 M CA 1.742 57.030 55.300 -0.021 0.000 1.122 388 M CB -0.246 32.309 32.600 -0.076 0.000 1.365 388 M HN 0.226 nan 8.290 nan 0.000 0.411 389 I N 0.139 120.757 120.570 0.081 0.000 2.394 389 I HA -0.173 3.999 4.170 0.003 0.000 0.251 389 I C 2.190 178.545 176.117 0.397 0.000 1.136 389 I CA 1.309 62.756 61.300 0.246 0.000 1.425 389 I CB -0.302 37.838 38.000 0.233 0.000 1.079 389 I HN 0.285 nan 8.210 nan 0.000 0.425 390 G N 0.926 109.891 108.800 0.276 0.000 2.402 390 G HA2 -0.283 3.679 3.960 0.003 0.000 0.216 390 G HA3 -0.283 3.679 3.960 0.003 0.000 0.216 390 G C 1.547 176.544 174.900 0.161 0.000 1.162 390 G CA 0.776 46.052 45.100 0.293 0.000 0.777 390 G HN 0.385 nan 8.290 nan 0.000 0.539 391 L N 0.897 122.162 121.223 0.071 0.000 2.017 391 L HA -0.013 4.329 4.340 0.003 0.000 0.208 391 L C 2.871 179.697 176.870 -0.075 0.000 1.073 391 L CA 1.527 56.340 54.840 -0.045 0.000 0.745 391 L CB -0.632 41.371 42.059 -0.093 0.000 0.894 391 L HN 0.074 nan 8.230 nan 0.000 0.432 392 V N -0.558 119.355 119.914 -0.000 0.000 2.343 392 V HA -0.323 3.799 4.120 0.003 0.000 0.247 392 V C 2.223 178.387 176.094 0.117 0.000 1.051 392 V CA 2.202 64.499 62.300 -0.004 0.000 1.036 392 V CB -1.017 30.791 31.823 -0.025 0.000 0.654 392 V HN 0.781 nan 8.190 nan 0.000 0.451 393 W N 2.691 123.999 121.300 0.013 0.000 2.335 393 W HA -0.267 4.396 4.660 0.005 0.000 0.311 393 W C 2.600 178.993 176.519 -0.209 0.000 1.213 393 W CA 2.339 59.574 57.345 -0.184 0.000 1.274 393 W CB -0.199 28.764 29.460 -0.829 0.000 1.148 393 W HN 0.315 nan 8.180 nan 0.000 0.498 394 R N 0.223 120.543 120.500 -0.300 0.000 2.276 394 R HA 0.026 4.368 4.340 0.003 0.000 0.203 394 R C 1.559 177.708 176.300 -0.252 0.000 1.017 394 R CA 1.450 57.322 56.100 -0.380 0.000 1.010 394 R CB -0.744 29.440 30.300 -0.194 0.000 0.900 394 R HN -0.068 nan 8.270 nan 0.000 0.469 395 S N 0.691 116.269 115.700 -0.203 0.000 2.575 395 S HA 0.142 4.614 4.470 0.003 0.000 0.215 395 S C 1.551 176.096 174.600 -0.092 0.000 0.966 395 S CA -0.130 57.989 58.200 -0.134 0.000 0.911 395 S CB 0.076 63.144 63.200 -0.219 0.000 0.780 395 S HN 0.233 nan 8.310 nan 0.000 0.514 396 M N 1.371 120.865 119.600 -0.178 0.000 2.089 396 M HA -0.176 4.306 4.480 0.003 0.000 0.257 396 M C 1.042 177.233 176.300 -0.182 0.000 1.071 396 M CA 1.652 56.847 55.300 -0.173 0.000 1.096 396 M CB -0.258 32.159 32.600 -0.305 0.000 1.330 396 M HN 0.231 nan 8.290 nan 0.000 0.403 397 E N -1.282 118.767 120.200 -0.253 0.000 2.335 397 E HA 0.005 4.357 4.350 0.003 0.000 0.191 397 E C -0.692 175.561 176.600 -0.578 0.000 1.077 397 E CA 0.028 56.209 56.400 -0.366 0.000 1.010 397 E CB 0.027 29.472 29.700 -0.425 0.000 1.141 397 E HN 0.490 nan 8.360 nan 0.000 0.452 398 H N -0.624 118.364 119.070 -0.138 0.000 2.439 398 H HA 0.207 4.765 4.556 0.003 0.000 0.228 398 H C -2.563 172.711 175.328 -0.091 0.000 1.423 398 H CA -2.246 53.736 56.048 -0.110 0.000 1.386 398 H CB 0.262 29.950 29.762 -0.123 0.000 1.641 398 H HN 0.040 nan 8.280 nan 0.000 0.508 399 P HA -0.027 nan 4.420 nan 0.000 0.261 399 P C 1.254 178.558 177.300 0.008 0.000 1.173 399 P CA 1.556 64.644 63.100 -0.020 0.000 0.760 399 P CB 0.661 32.340 31.700 -0.035 0.000 0.783 400 G N 1.762 110.569 108.800 0.012 0.000 2.184 400 G HA2 -0.266 3.696 3.960 0.003 0.000 0.264 400 G HA3 -0.266 3.696 3.960 0.003 0.000 0.264 400 G C 0.004 174.952 174.900 0.080 0.000 0.975 400 G CA 0.242 45.368 45.100 0.044 0.000 0.642 400 G HN 0.586 nan 8.290 nan 0.000 0.536 401 K N -0.668 119.757 120.400 0.042 0.000 2.443 401 K HA 0.757 5.080 4.320 0.003 0.000 0.251 401 K C -0.708 175.817 176.600 -0.125 0.000 0.972 401 K CA -0.983 55.325 56.287 0.035 0.000 0.833 401 K CB 2.181 34.700 32.500 0.031 0.000 1.317 401 K HN 0.077 nan 8.250 nan 0.000 0.441 402 L N 2.476 123.549 121.223 -0.249 0.000 2.305 402 L HA 0.354 4.696 4.340 0.003 0.000 0.284 402 L C -0.681 175.838 176.870 -0.583 0.000 1.013 402 L CA -0.969 53.510 54.840 -0.602 0.000 0.819 402 L CB 1.299 42.654 42.059 -1.173 0.000 1.227 402 L HN 0.362 nan 8.230 nan 0.000 0.417 403 L N 3.534 124.462 121.223 -0.491 0.000 2.387 403 L HA 0.230 4.572 4.340 0.003 0.000 0.267 403 L C 0.552 177.235 176.870 -0.312 0.000 1.197 403 L CA 0.364 54.980 54.840 -0.373 0.000 1.070 403 L CB -0.127 41.691 42.059 -0.401 0.000 1.349 403 L HN 0.406 nan 8.230 nan 0.000 0.422 404 F N 2.585 122.478 119.950 -0.095 0.000 2.216 404 F HA 0.093 4.621 4.527 0.003 0.000 0.300 404 F C 1.429 177.186 175.800 -0.071 0.000 1.085 404 F CA 0.912 58.878 58.000 -0.057 0.000 1.326 404 F CB -0.270 38.728 39.000 -0.003 0.000 1.027 404 F HN 0.549 nan 8.300 nan 0.000 0.497 405 A N -1.764 121.091 122.820 0.059 0.000 2.601 405 A HA 0.513 4.835 4.320 0.003 0.000 0.291 405 A C -2.152 175.318 177.584 -0.191 0.000 1.075 405 A CA -1.015 50.965 52.037 -0.094 0.000 0.671 405 A CB 0.279 19.259 19.000 -0.033 0.000 1.277 405 A HN -0.176 nan 8.150 nan 0.000 0.417 406 P HA -0.098 nan 4.420 nan 0.000 0.221 406 P C 0.575 177.812 177.300 -0.105 0.000 1.145 406 P CA 1.702 64.613 63.100 -0.316 0.000 0.795 406 P CB 0.048 31.456 31.700 -0.487 0.000 0.775 407 N N -1.074 117.613 118.700 -0.021 0.000 2.275 407 N HA 0.133 4.875 4.740 0.003 0.000 0.236 407 N C -0.370 175.298 175.510 0.264 0.000 1.154 407 N CA -0.152 53.012 53.050 0.190 0.000 0.866 407 N CB -0.056 38.615 38.487 0.308 0.000 1.093 407 N HN 0.053 nan 8.380 nan 0.000 0.515 408 L N 0.790 122.108 121.223 0.158 0.000 2.534 408 L HA 0.466 4.808 4.340 0.003 0.000 0.259 408 L C -1.873 175.094 176.870 0.161 0.000 1.108 408 L CA -0.642 54.320 54.840 0.203 0.000 0.905 408 L CB 1.299 43.518 42.059 0.266 0.000 1.138 408 L HN 0.094 nan 8.230 nan 0.000 0.475 409 L N 4.316 125.586 121.223 0.078 0.000 2.319 409 L HA 0.680 5.022 4.340 0.003 0.000 0.281 409 L C -1.532 175.387 176.870 0.082 0.000 1.005 409 L CA -0.128 54.722 54.840 0.017 0.000 0.828 409 L CB 1.318 43.319 42.059 -0.096 0.000 1.227 409 L HN 0.380 nan 8.230 nan 0.000 0.415 410 L N 3.901 125.246 121.223 0.202 0.000 2.342 410 L HA 0.555 4.897 4.340 0.003 0.000 0.271 410 L C -0.723 176.332 176.870 0.309 0.000 1.008 410 L CA -0.950 54.056 54.840 0.276 0.000 0.818 410 L CB 2.050 44.424 42.059 0.525 0.000 1.296 410 L HN 0.643 nan 8.230 nan 0.000 0.427 411 D N 1.133 121.638 120.400 0.176 0.000 2.487 411 D HA 0.288 4.930 4.640 0.003 0.000 0.262 411 D C 0.892 177.215 176.300 0.038 0.000 1.130 411 D CA -0.643 53.449 54.000 0.154 0.000 1.038 411 D CB 1.011 41.840 40.800 0.050 0.000 1.142 411 D HN 0.290 nan 8.370 nan 0.000 0.575 412 R N -0.417 120.108 120.500 0.043 0.000 2.115 412 R HA -0.196 4.146 4.340 0.003 0.000 0.239 412 R C 1.641 177.761 176.300 -0.300 0.000 1.133 412 R CA 1.999 58.009 56.100 -0.151 0.000 0.935 412 R CB -0.677 29.618 30.300 -0.010 0.000 0.853 412 R HN 0.525 nan 8.270 nan 0.000 0.433 413 N N 0.819 119.429 118.700 -0.151 0.000 2.094 413 N HA -0.201 4.541 4.740 0.003 0.000 0.191 413 N C 1.800 177.214 175.510 -0.160 0.000 1.023 413 N CA 1.442 54.414 53.050 -0.130 0.000 0.857 413 N CB -0.357 38.088 38.487 -0.070 0.000 1.013 413 N HN 0.369 nan 8.380 nan 0.000 0.426 414 Q N -0.451 119.257 119.800 -0.153 0.000 2.119 414 Q HA 0.008 4.350 4.340 0.003 0.000 0.201 414 Q C 2.171 178.045 176.000 -0.210 0.000 0.972 414 Q CA 1.286 57.027 55.803 -0.104 0.000 0.847 414 Q CB -0.315 28.408 28.738 -0.026 0.000 0.903 414 Q HN 0.476 nan 8.270 nan 0.000 0.433 415 G N 0.971 109.426 108.800 -0.575 0.000 2.422 415 G HA2 -0.281 3.681 3.960 0.003 0.000 0.218 415 G HA3 -0.281 3.681 3.960 0.003 0.000 0.218 415 G C 1.284 175.918 174.900 -0.443 0.000 1.146 415 G CA 0.722 45.273 45.100 -0.915 0.000 0.769 415 G HN 0.177 nan 8.290 nan 0.000 0.547 416 K N -0.678 119.510 120.400 -0.354 0.000 2.362 416 K HA -0.068 4.254 4.320 0.003 0.000 0.202 416 K C 1.768 178.298 176.600 -0.118 0.000 1.045 416 K CA 0.945 57.121 56.287 -0.185 0.000 0.936 416 K CB -0.258 32.160 32.500 -0.137 0.000 0.747 416 K HN 0.382 nan 8.250 nan 0.000 0.467 417 C N -0.996 118.237 119.300 -0.111 0.000 3.038 417 C HA 0.263 4.725 4.460 0.003 0.000 0.279 417 C C 0.429 175.383 174.990 -0.060 0.000 1.276 417 C CA -0.855 58.124 59.018 -0.066 0.000 1.697 417 C CB 0.040 27.757 27.740 -0.039 0.000 2.032 417 C HN 0.160 nan 8.230 nan 0.000 0.636 418 V N 3.549 123.423 119.914 -0.065 0.000 2.406 418 V HA 0.265 4.387 4.120 0.003 0.000 0.272 418 V C 0.370 176.424 176.094 -0.068 0.000 1.043 418 V CA -0.279 61.991 62.300 -0.050 0.000 0.915 418 V CB 0.704 32.522 31.823 -0.009 0.000 0.988 418 V HN 0.645 nan 8.190 nan 0.000 0.466 419 E N 5.834 125.989 120.200 -0.075 0.000 2.413 419 E HA 0.358 4.710 4.350 0.003 0.000 0.263 419 E C 0.958 177.327 176.600 -0.384 0.000 1.015 419 E CA 0.251 56.572 56.400 -0.131 0.000 0.916 419 E CB 0.565 30.265 29.700 -0.001 0.000 0.947 419 E HN 1.431 nan 8.360 nan 0.000 0.440 420 G N 3.528 111.918 108.800 -0.683 0.000 2.184 420 G HA2 -0.306 3.656 3.960 0.003 0.000 0.264 420 G HA3 -0.306 3.656 3.960 0.003 0.000 0.264 420 G C 0.570 175.273 174.900 -0.328 0.000 0.975 420 G CA 0.616 45.093 45.100 -1.039 0.000 0.642 420 G HN 0.565 nan 8.290 nan 0.000 0.536 421 M N 0.222 119.732 119.600 -0.149 0.000 2.484 421 M HA 0.295 4.777 4.480 0.003 0.000 0.307 421 M C 2.094 178.424 176.300 0.051 0.000 1.149 421 M CA 0.150 55.466 55.300 0.028 0.000 0.972 421 M CB 0.888 33.601 32.600 0.187 0.000 1.400 421 M HN 0.133 nan 8.290 nan 0.000 0.508 422 V N 1.542 121.447 119.914 -0.016 0.000 2.324 422 V HA -0.291 3.832 4.120 0.003 0.000 0.250 422 V C 1.702 177.818 176.094 0.036 0.000 1.060 422 V CA 2.539 64.838 62.300 -0.001 0.000 1.042 422 V CB 0.019 31.834 31.823 -0.014 0.000 0.650 422 V HN 0.569 nan 8.190 nan 0.000 0.450 423 E N -0.126 120.097 120.200 0.039 0.000 2.206 423 E HA 0.065 4.417 4.350 0.003 0.000 0.195 423 E C 2.110 178.758 176.600 0.079 0.000 0.935 423 E CA 1.050 57.484 56.400 0.056 0.000 0.875 423 E CB -0.212 29.511 29.700 0.038 0.000 0.841 423 E HN 0.794 nan 8.360 nan 0.000 0.477 424 I N -0.877 119.728 120.570 0.059 0.000 2.493 424 I HA -0.126 4.046 4.170 0.003 0.000 0.254 424 I C 2.161 178.328 176.117 0.084 0.000 1.160 424 I CA 0.835 62.160 61.300 0.041 0.000 1.445 424 I CB -0.270 37.723 38.000 -0.012 0.000 1.086 424 I HN -0.074 nan 8.210 nan 0.000 0.433 425 F N 2.884 122.844 119.950 0.016 0.000 2.069 425 F HA -0.263 4.267 4.527 0.004 0.000 0.298 425 F C 2.121 177.928 175.800 0.011 0.000 1.113 425 F CA 2.243 60.262 58.000 0.031 0.000 1.214 425 F CB -0.295 38.734 39.000 0.048 0.000 0.978 425 F HN 0.100 nan 8.300 nan 0.000 0.474 426 D N -0.333 120.237 120.400 0.283 0.000 2.178 426 D HA -0.184 4.458 4.640 0.003 0.000 0.201 426 D C 2.353 178.712 176.300 0.098 0.000 0.980 426 D CA 1.368 55.473 54.000 0.176 0.000 0.842 426 D CB -0.301 40.581 40.800 0.137 0.000 0.948 426 D HN 0.338 nan 8.370 nan 0.000 0.472 427 M N -0.283 119.375 119.600 0.096 0.000 2.132 427 M HA -0.088 4.394 4.480 0.003 0.000 0.263 427 M C 2.201 178.540 176.300 0.066 0.000 1.065 427 M CA 0.931 56.313 55.300 0.136 0.000 1.122 427 M CB -0.134 32.523 32.600 0.096 0.000 1.365 427 M HN -0.003 nan 8.290 nan 0.000 0.411 428 L N -0.005 121.180 121.223 -0.063 0.000 2.046 428 L HA -0.217 4.125 4.340 0.003 0.000 0.208 428 L C 2.352 179.123 176.870 -0.165 0.000 1.077 428 L CA 1.136 55.881 54.840 -0.158 0.000 0.747 428 L CB -0.623 41.275 42.059 -0.270 0.000 0.896 428 L HN 0.317 nan 8.230 nan 0.000 0.432 429 L N -0.523 120.612 121.223 -0.147 0.000 2.042 429 L HA -0.230 4.112 4.340 0.003 0.000 0.210 429 L C 2.883 179.710 176.870 -0.072 0.000 1.076 429 L CA 1.233 56.007 54.840 -0.110 0.000 0.749 429 L CB -0.777 41.267 42.059 -0.025 0.000 0.893 429 L HN 0.268 nan 8.230 nan 0.000 0.432 430 A N -0.311 122.490 122.820 -0.032 0.000 1.902 430 A HA -0.205 4.118 4.320 0.003 0.000 0.217 430 A C 2.355 179.885 177.584 -0.089 0.000 1.181 430 A CA 2.372 54.385 52.037 -0.039 0.000 0.623 430 A CB -0.905 18.088 19.000 -0.013 0.000 0.818 430 A HN 0.424 nan 8.150 nan 0.000 0.443 431 T N -0.724 113.774 114.554 -0.094 0.000 2.777 431 T HA -0.123 4.229 4.350 0.003 0.000 0.266 431 T C 2.244 176.701 174.700 -0.406 0.000 1.040 431 T CA 1.592 63.545 62.100 -0.245 0.000 1.141 431 T CB -0.387 68.346 68.868 -0.225 0.000 0.868 431 T HN 0.481 nan 8.240 nan 0.000 0.444 432 S N 0.881 116.422 115.700 -0.265 0.000 2.370 432 S HA -0.135 4.337 4.470 0.003 0.000 0.226 432 S C 2.362 176.918 174.600 -0.074 0.000 1.033 432 S CA 1.551 59.651 58.200 -0.167 0.000 1.011 432 S CB -0.528 62.594 63.200 -0.129 0.000 0.852 432 S HN 0.469 nan 8.310 nan 0.000 0.457 433 S N 1.064 116.717 115.700 -0.078 0.000 2.382 433 S HA -0.096 4.376 4.470 0.003 0.000 0.228 433 S C 1.884 176.479 174.600 -0.008 0.000 1.027 433 S CA 1.452 59.630 58.200 -0.038 0.000 0.991 433 S CB -0.428 62.748 63.200 -0.040 0.000 0.823 433 S HN 0.524 nan 8.310 nan 0.000 0.469 434 R N 1.120 121.597 120.500 -0.037 0.000 2.081 434 R HA 0.005 4.347 4.340 0.003 0.000 0.235 434 R C 1.712 178.115 176.300 0.172 0.000 1.131 434 R CA 1.444 57.554 56.100 0.017 0.000 0.960 434 R CB -0.890 29.383 30.300 -0.046 0.000 0.856 434 R HN 0.283 nan 8.270 nan 0.000 0.436 435 F N 0.824 120.793 119.950 0.032 0.000 2.171 435 F HA -0.043 4.486 4.527 0.004 0.000 0.300 435 F C 2.387 178.202 175.800 0.025 0.000 1.090 435 F CA 1.423 59.459 58.000 0.059 0.000 1.293 435 F CB -0.862 38.193 39.000 0.092 0.000 1.013 435 F HN 0.128 nan 8.300 nan 0.000 0.486 436 R N 0.048 120.659 120.500 0.184 0.000 2.073 436 R HA -0.215 4.128 4.340 0.003 0.000 0.234 436 R C 2.588 178.918 176.300 0.050 0.000 1.134 436 R CA 2.307 58.445 56.100 0.063 0.000 0.952 436 R CB -0.396 29.908 30.300 0.007 0.000 0.850 436 R HN 0.234 nan 8.270 nan 0.000 0.433 437 M N -0.334 119.299 119.600 0.055 0.000 2.117 437 M HA -0.071 4.411 4.480 0.003 0.000 0.262 437 M C 2.308 178.638 176.300 0.050 0.000 1.065 437 M CA 1.969 57.292 55.300 0.038 0.000 1.114 437 M CB -1.078 31.541 32.600 0.031 0.000 1.361 437 M HN 0.308 nan 8.290 nan 0.000 0.408 438 M N -0.233 119.419 119.600 0.086 0.000 2.557 438 M HA 0.057 4.539 4.480 0.003 0.000 0.259 438 M C 0.854 177.190 176.300 0.061 0.000 1.086 438 M CA 0.597 55.946 55.300 0.081 0.000 1.096 438 M CB -0.308 32.367 32.600 0.126 0.000 1.424 438 M HN 0.748 nan 8.290 nan 0.000 0.488 439 N N 1.751 120.487 118.700 0.059 0.000 2.727 439 N HA -0.169 4.573 4.740 0.003 0.000 0.251 439 N C -0.890 174.650 175.510 0.050 0.000 1.040 439 N CA 0.116 53.190 53.050 0.039 0.000 0.712 439 N CB -1.129 37.370 38.487 0.020 0.000 0.912 439 N HN 0.259 nan 8.380 nan 0.000 0.545 440 L N 0.790 122.052 121.223 0.066 0.000 2.499 440 L HA 0.163 4.505 4.340 0.003 0.000 0.273 440 L C 0.480 177.444 176.870 0.156 0.000 1.195 440 L CA 0.689 55.554 54.840 0.042 0.000 0.882 440 L CB 0.566 42.551 42.059 -0.122 0.000 1.133 440 L HN 0.235 nan 8.230 nan 0.000 0.483 441 Q N 3.342 123.196 119.800 0.091 0.000 2.214 441 Q HA 0.299 4.641 4.340 0.003 0.000 0.251 441 Q C 1.031 177.057 176.000 0.044 0.000 0.936 441 Q CA 0.291 56.169 55.803 0.124 0.000 0.894 441 Q CB 1.374 30.142 28.738 0.051 0.000 1.252 441 Q HN 0.892 nan 8.270 nan 0.000 0.448 442 G N 1.627 110.486 108.800 0.098 0.000 2.469 442 G HA2 -0.304 3.659 3.960 0.003 0.000 0.220 442 G HA3 -0.304 3.659 3.960 0.003 0.000 0.220 442 G C 0.975 175.802 174.900 -0.121 0.000 1.136 442 G CA 0.916 45.928 45.100 -0.147 0.000 0.759 442 G HN 0.554 nan 8.290 nan 0.000 0.562 443 E N 0.548 120.724 120.200 -0.040 0.000 2.110 443 E HA -0.034 4.319 4.350 0.003 0.000 0.193 443 E C 2.442 179.002 176.600 -0.067 0.000 0.988 443 E CA 1.178 57.557 56.400 -0.035 0.000 0.804 443 E CB -0.113 29.584 29.700 -0.004 0.000 0.745 443 E HN 0.622 nan 8.360 nan 0.000 0.458 444 E N -0.333 119.821 120.200 -0.076 0.000 2.072 444 E HA -0.138 4.214 4.350 0.003 0.000 0.190 444 E C 1.811 178.317 176.600 -0.157 0.000 0.982 444 E CA 0.686 57.031 56.400 -0.092 0.000 0.803 444 E CB -0.220 29.435 29.700 -0.075 0.000 0.755 444 E HN 0.228 nan 8.360 nan 0.000 0.453 445 F N 2.161 121.862 119.950 -0.414 0.000 2.091 445 F HA -0.254 4.275 4.527 0.004 0.000 0.299 445 F C 2.223 177.793 175.800 -0.384 0.000 1.103 445 F CA 1.696 59.361 58.000 -0.560 0.000 1.228 445 F CB -0.500 37.802 39.000 -1.162 0.000 0.984 445 F HN -0.083 nan 8.300 nan 0.000 0.477 446 V N -1.665 117.953 119.914 -0.494 0.000 2.490 446 V HA -0.257 3.865 4.120 0.003 0.000 0.250 446 V C 2.395 178.328 176.094 -0.269 0.000 1.061 446 V CA 1.730 63.768 62.300 -0.437 0.000 1.064 446 V CB -1.940 29.791 31.823 -0.153 0.000 0.670 446 V HN 0.529 nan 8.190 nan 0.000 0.461 447 C N 0.192 119.377 119.300 -0.192 0.000 2.446 447 C HA 0.022 4.484 4.460 0.003 0.000 0.277 447 C C 2.779 177.692 174.990 -0.129 0.000 1.275 447 C CA 1.157 60.106 59.018 -0.115 0.000 1.727 447 C CB -1.195 26.501 27.740 -0.074 0.000 2.010 447 C HN 0.602 nan 8.230 nan 0.000 0.486 448 L N 0.662 121.775 121.223 -0.184 0.000 2.017 448 L HA -0.201 4.141 4.340 0.003 0.000 0.208 448 L C 2.659 179.427 176.870 -0.169 0.000 1.073 448 L CA 1.701 56.454 54.840 -0.146 0.000 0.745 448 L CB -0.729 41.251 42.059 -0.132 0.000 0.894 448 L HN 0.385 nan 8.230 nan 0.000 0.432 449 K N -0.346 119.847 120.400 -0.346 0.000 2.097 449 K HA -0.151 4.171 4.320 0.003 0.000 0.206 449 K C 2.235 178.857 176.600 0.036 0.000 1.049 449 K CA 1.495 57.613 56.287 -0.281 0.000 0.933 449 K CB 0.075 32.197 32.500 -0.630 0.000 0.717 449 K HN 0.122 nan 8.250 nan 0.000 0.442 450 S N 0.694 116.427 115.700 0.055 0.000 2.383 450 S HA -0.055 4.417 4.470 0.003 0.000 0.227 450 S C 1.790 176.392 174.600 0.004 0.000 1.026 450 S CA 0.981 59.220 58.200 0.065 0.000 0.981 450 S CB -0.132 63.058 63.200 -0.018 0.000 0.818 450 S HN 0.246 nan 8.310 nan 0.000 0.472 451 I N 1.278 121.837 120.570 -0.018 0.000 2.226 451 I HA -0.189 3.983 4.170 0.003 0.000 0.245 451 I C 1.983 178.092 176.117 -0.013 0.000 1.100 451 I CA 1.120 62.410 61.300 -0.017 0.000 1.374 451 I CB -0.315 37.677 38.000 -0.014 0.000 1.057 451 I HN 0.254 nan 8.210 nan 0.000 0.413 452 I N 0.087 120.653 120.570 -0.007 0.000 2.163 452 I HA -0.327 3.845 4.170 0.003 0.000 0.243 452 I C 2.532 178.648 176.117 -0.001 0.000 1.085 452 I CA 1.365 62.659 61.300 -0.010 0.000 1.347 452 I CB -0.348 37.644 38.000 -0.014 0.000 1.044 452 I HN 0.258 nan 8.210 nan 0.000 0.408 453 L N 0.693 121.944 121.223 0.048 0.000 2.042 453 L HA -0.206 4.136 4.340 0.003 0.000 0.210 453 L C 2.208 179.092 176.870 0.023 0.000 1.076 453 L CA 1.955 56.822 54.840 0.045 0.000 0.749 453 L CB -0.398 41.671 42.059 0.017 0.000 0.893 453 L HN 0.148 nan 8.230 nan 0.000 0.432 454 L N -0.739 120.487 121.223 0.005 0.000 2.209 454 L HA -0.054 4.288 4.340 0.003 0.000 0.207 454 L C 2.148 178.964 176.870 -0.090 0.000 1.094 454 L CA 1.131 55.971 54.840 -0.000 0.000 0.790 454 L CB -0.550 41.503 42.059 -0.011 0.000 0.932 454 L HN 0.397 nan 8.230 nan 0.000 0.447 455 N N -0.204 118.434 118.700 -0.103 0.000 2.368 455 N HA -0.138 4.604 4.740 0.003 0.000 0.176 455 N C 1.972 177.350 175.510 -0.220 0.000 1.021 455 N CA 1.007 53.952 53.050 -0.175 0.000 0.888 455 N CB 0.133 38.562 38.487 -0.095 0.000 0.995 455 N HN 0.265 nan 8.380 nan 0.000 0.437 456 S N -0.901 114.710 115.700 -0.149 0.000 2.429 456 S HA -0.227 4.245 4.470 0.003 0.000 0.263 456 S C 1.640 176.111 174.600 -0.214 0.000 1.084 456 S CA 1.620 59.728 58.200 -0.153 0.000 1.284 456 S CB -1.458 61.667 63.200 -0.124 0.000 1.192 456 S HN 0.365 nan 8.310 nan 0.000 0.436 457 G N -0.012 108.608 108.800 -0.301 0.000 4.044 457 G HA2 0.515 4.478 3.960 0.003 0.000 0.297 457 G HA3 0.515 4.478 3.960 0.003 0.000 0.297 457 G C 0.696 175.295 174.900 -0.502 0.000 1.101 457 G CA 0.209 45.105 45.100 -0.341 0.000 0.884 457 G HN 0.506 nan 8.290 nan 0.000 0.538 458 V N -0.792 118.779 119.914 -0.570 0.000 2.667 458 V HA -0.079 4.043 4.120 0.003 0.000 0.252 458 V C 1.532 177.417 176.094 -0.348 0.000 1.065 458 V CA 0.877 62.786 62.300 -0.652 0.000 1.083 458 V CB -0.852 30.579 31.823 -0.654 0.000 0.692 458 V HN 0.424 nan 8.190 nan 0.000 0.468 459 Y N -0.032 120.218 120.300 -0.083 0.000 2.524 459 Y HA 0.333 4.886 4.550 0.004 0.000 0.266 459 Y C 1.912 177.828 175.900 0.025 0.000 1.180 459 Y CA 0.067 58.179 58.100 0.019 0.000 1.244 459 Y CB -0.034 38.454 38.460 0.046 0.000 1.125 459 Y HN 0.240 nan 8.280 nan 0.000 0.524 460 T N -0.521 114.092 114.554 0.098 0.000 3.252 460 T HA 0.265 4.617 4.350 0.003 0.000 0.286 460 T C -0.218 174.500 174.700 0.030 0.000 1.013 460 T CA -0.158 62.017 62.100 0.125 0.000 0.914 460 T CB -0.660 68.320 68.868 0.186 0.000 1.131 460 T HN -0.165 nan 8.240 nan 0.000 0.529 461 F N 1.495 121.457 119.950 0.020 0.000 2.496 461 F HA 0.460 4.989 4.527 0.003 0.000 0.344 461 F C 2.047 177.810 175.800 -0.063 0.000 1.155 461 F CA -0.509 57.417 58.000 -0.123 0.000 1.302 461 F CB 0.005 39.004 39.000 -0.002 0.000 1.159 461 F HN 0.165 nan 8.300 nan 0.000 0.595 462 L N 1.929 123.277 121.223 0.207 0.000 1.988 462 L HA -0.038 4.304 4.340 0.003 0.000 0.240 462 L C 1.605 178.517 176.870 0.069 0.000 1.096 462 L CA 2.901 57.802 54.840 0.102 0.000 0.827 462 L CB -1.631 40.464 42.059 0.061 0.000 0.916 462 L HN 0.886 nan 8.230 nan 0.000 0.440 463 S N -3.256 112.463 115.700 0.032 0.000 3.012 463 S HA 0.800 5.272 4.470 0.003 0.000 0.254 463 S C 1.075 175.692 174.600 0.029 0.000 1.030 463 S CA 0.553 58.766 58.200 0.021 0.000 1.053 463 S CB 0.259 63.452 63.200 -0.012 0.000 1.286 463 S HN 2.067 nan 8.310 nan 0.000 0.633 464 S N 1.088 116.794 115.700 0.011 0.000 2.902 464 S HA 0.538 5.010 4.470 0.003 0.000 0.250 464 S C 0.499 175.095 174.600 -0.005 0.000 1.046 464 S CA 0.359 58.568 58.200 0.016 0.000 1.069 464 S CB -0.926 62.290 63.200 0.027 0.000 0.967 464 S HN 1.118 nan 8.310 nan 0.000 0.530 465 T N -1.559 112.979 114.554 -0.028 0.000 2.734 465 T HA 0.328 4.680 4.350 0.003 0.000 0.314 465 T C 1.247 175.926 174.700 -0.034 0.000 1.057 465 T CA -0.451 61.627 62.100 -0.037 0.000 1.047 465 T CB 0.301 69.134 68.868 -0.060 0.000 0.991 465 T HN 0.266 nan 8.240 nan 0.000 0.540 466 L N 0.250 121.453 121.223 -0.032 0.000 2.083 466 L HA -0.092 4.250 4.340 0.003 0.000 0.209 466 L C 2.964 179.810 176.870 -0.039 0.000 1.083 466 L CA 1.675 56.499 54.840 -0.027 0.000 0.752 466 L CB -0.443 41.600 42.059 -0.025 0.000 0.899 466 L HN 0.849 nan 8.230 nan 0.000 0.433 467 K N -0.866 119.498 120.400 -0.059 0.000 2.097 467 K HA -0.200 4.122 4.320 0.003 0.000 0.205 467 K C 2.255 178.793 176.600 -0.103 0.000 1.050 467 K CA 1.556 57.795 56.287 -0.079 0.000 0.938 467 K CB -0.004 32.441 32.500 -0.093 0.000 0.718 467 K HN 0.242 nan 8.250 nan 0.000 0.442 468 S N 0.713 116.346 115.700 -0.111 0.000 2.383 468 S HA -0.069 4.404 4.470 0.003 0.000 0.227 468 S C 1.961 176.517 174.600 -0.075 0.000 1.026 468 S CA 0.784 58.894 58.200 -0.151 0.000 0.981 468 S CB -0.121 63.006 63.200 -0.121 0.000 0.818 468 S HN 0.304 nan 8.310 nan 0.000 0.472 469 L N 0.884 122.094 121.223 -0.022 0.000 2.093 469 L HA 0.005 4.347 4.340 0.003 0.000 0.208 469 L C 2.680 179.570 176.870 0.033 0.000 1.085 469 L CA 1.343 56.200 54.840 0.028 0.000 0.755 469 L CB -0.475 41.601 42.059 0.028 0.000 0.904 469 L HN 0.343 nan 8.230 nan 0.000 0.435 470 E N -0.301 119.899 120.200 0.000 0.000 2.106 470 E HA -0.181 4.171 4.350 0.003 0.000 0.192 470 E C 2.128 178.739 176.600 0.019 0.000 0.984 470 E CA 0.740 57.144 56.400 0.007 0.000 0.806 470 E CB 0.056 29.740 29.700 -0.027 0.000 0.750 470 E HN 0.401 nan 8.360 nan 0.000 0.458 471 E N 1.199 121.378 120.200 -0.034 0.000 2.031 471 E HA -0.171 4.182 4.350 0.003 0.000 0.193 471 E C 1.992 178.625 176.600 0.056 0.000 0.994 471 E CA 0.970 57.344 56.400 -0.042 0.000 0.800 471 E CB -0.103 29.469 29.700 -0.212 0.000 0.752 471 E HN 0.204 nan 8.360 nan 0.000 0.447 472 K N 0.655 121.098 120.400 0.070 0.000 2.063 472 K HA -0.201 4.121 4.320 0.003 0.000 0.208 472 K C 2.003 178.685 176.600 0.136 0.000 1.048 472 K CA 1.609 57.982 56.287 0.145 0.000 0.928 472 K CB -0.288 32.352 32.500 0.235 0.000 0.713 472 K HN 0.096 nan 8.250 nan 0.000 0.442 473 D N 0.269 120.772 120.400 0.171 0.000 2.104 473 D HA -0.219 4.423 4.640 0.003 0.000 0.194 473 D C 1.999 178.399 176.300 0.167 0.000 0.994 473 D CA 1.230 55.344 54.000 0.190 0.000 0.830 473 D CB 0.004 40.887 40.800 0.139 0.000 0.959 473 D HN 0.273 nan 8.370 nan 0.000 0.452 474 H N -0.041 119.055 119.070 0.043 0.000 2.353 474 H HA -0.100 4.458 4.556 0.002 0.000 0.300 474 H C 2.294 177.633 175.328 0.019 0.000 1.090 474 H CA 1.420 57.482 56.048 0.023 0.000 1.327 474 H CB -0.084 29.675 29.762 -0.006 0.000 1.383 474 H HN 0.263 nan 8.280 nan 0.000 0.508 475 I N 0.066 120.628 120.570 -0.014 0.000 2.179 475 I HA -0.302 3.870 4.170 0.003 0.000 0.242 475 I C 2.285 178.324 176.117 -0.130 0.000 1.088 475 I CA 1.535 62.767 61.300 -0.112 0.000 1.357 475 I CB -0.421 37.518 38.000 -0.101 0.000 1.051 475 I HN 0.348 nan 8.210 nan 0.000 0.409 476 H N -0.144 118.939 119.070 0.022 0.000 2.456 476 H HA -0.071 4.487 4.556 0.004 0.000 0.296 476 H C 2.378 177.699 175.328 -0.013 0.000 1.079 476 H CA 0.905 56.967 56.048 0.024 0.000 1.322 476 H CB 0.099 29.903 29.762 0.071 0.000 1.388 476 H HN 0.190 nan 8.280 nan 0.000 0.538 477 R N -0.142 120.393 120.500 0.058 0.000 2.090 477 R HA -0.067 4.275 4.340 0.003 0.000 0.228 477 R C 2.169 178.429 176.300 -0.067 0.000 1.110 477 R CA 0.983 57.081 56.100 -0.003 0.000 0.973 477 R CB 0.022 30.310 30.300 -0.019 0.000 0.869 477 R HN 0.153 nan 8.270 nan 0.000 0.440 478 V N 1.397 121.215 119.914 -0.160 0.000 2.358 478 V HA -0.204 3.918 4.120 0.003 0.000 0.246 478 V C 2.290 178.344 176.094 -0.066 0.000 1.047 478 V CA 1.469 63.678 62.300 -0.153 0.000 1.035 478 V CB -0.371 31.316 31.823 -0.227 0.000 0.658 478 V HN 0.269 nan 8.190 nan 0.000 0.452 479 L N -0.130 121.073 121.223 -0.034 0.000 2.042 479 L HA -0.229 4.113 4.340 0.003 0.000 0.210 479 L C 2.408 179.291 176.870 0.021 0.000 1.076 479 L CA 1.711 56.555 54.840 0.006 0.000 0.749 479 L CB -0.689 41.402 42.059 0.054 0.000 0.893 479 L HN 0.340 nan 8.230 nan 0.000 0.432 480 D N 0.218 120.637 120.400 0.032 0.000 2.149 480 D HA -0.189 4.454 4.640 0.003 0.000 0.198 480 D C 2.406 178.713 176.300 0.011 0.000 0.990 480 D CA 1.835 55.853 54.000 0.029 0.000 0.839 480 D CB -0.008 40.811 40.800 0.032 0.000 0.948 480 D HN 0.310 nan 8.370 nan 0.000 0.460 481 K N 0.740 121.136 120.400 -0.007 0.000 2.148 481 K HA -0.042 4.280 4.320 0.003 0.000 0.204 481 K C 2.171 178.763 176.600 -0.013 0.000 1.050 481 K CA 0.896 57.173 56.287 -0.016 0.000 0.942 481 K CB -0.925 31.556 32.500 -0.033 0.000 0.724 481 K HN 0.239 nan 8.250 nan 0.000 0.446 482 I N 0.958 121.520 120.570 -0.013 0.000 2.439 482 I HA -0.185 3.987 4.170 0.003 0.000 0.251 482 I C 2.518 178.638 176.117 0.004 0.000 1.139 482 I CA 1.412 62.705 61.300 -0.011 0.000 1.438 482 I CB -0.291 37.697 38.000 -0.019 0.000 1.085 482 I HN 0.286 nan 8.210 nan 0.000 0.427 483 T N 0.307 114.870 114.554 0.015 0.000 2.708 483 T HA -0.176 4.176 4.350 0.003 0.000 0.266 483 T C 1.502 176.222 174.700 0.034 0.000 1.037 483 T CA 1.590 63.707 62.100 0.028 0.000 1.146 483 T CB -0.322 68.569 68.868 0.037 0.000 0.865 483 T HN 0.299 nan 8.240 nan 0.000 0.435 484 D N 0.985 121.403 120.400 0.030 0.000 2.133 484 D HA -0.085 4.557 4.640 0.003 0.000 0.195 484 D C 2.305 178.636 176.300 0.051 0.000 0.997 484 D CA 1.286 55.307 54.000 0.036 0.000 0.840 484 D CB -0.683 40.127 40.800 0.016 0.000 0.947 484 D HN 0.333 nan 8.370 nan 0.000 0.452 485 T N 1.070 115.644 114.554 0.033 0.000 2.746 485 T HA -0.075 4.277 4.350 0.003 0.000 0.267 485 T C 2.243 176.994 174.700 0.084 0.000 1.039 485 T CA 0.494 62.626 62.100 0.053 0.000 1.142 485 T CB -0.292 68.586 68.868 0.016 0.000 0.866 485 T HN 0.114 nan 8.240 nan 0.000 0.444 486 L N 0.430 121.679 121.223 0.044 0.000 2.017 486 L HA -0.083 4.259 4.340 0.003 0.000 0.208 486 L C 2.481 179.369 176.870 0.031 0.000 1.073 486 L CA 0.910 55.767 54.840 0.028 0.000 0.745 486 L CB -0.453 41.614 42.059 0.014 0.000 0.894 486 L HN 0.240 nan 8.230 nan 0.000 0.432 487 I N -0.665 119.931 120.570 0.043 0.000 2.226 487 I HA -0.345 3.827 4.170 0.003 0.000 0.245 487 I C 2.537 178.676 176.117 0.036 0.000 1.100 487 I CA 1.609 62.926 61.300 0.027 0.000 1.374 487 I CB -1.369 36.656 38.000 0.041 0.000 1.057 487 I HN 0.465 nan 8.210 nan 0.000 0.413 488 H N 1.400 120.461 119.070 -0.014 0.000 2.319 488 H HA -0.154 4.405 4.556 0.005 0.000 0.299 488 H C 2.391 177.710 175.328 -0.015 0.000 1.092 488 H CA 1.614 57.654 56.048 -0.013 0.000 1.302 488 H CB -0.044 29.713 29.762 -0.008 0.000 1.373 488 H HN 0.227 nan 8.280 nan 0.000 0.497 489 L N 0.134 121.319 121.223 -0.062 0.000 2.079 489 L HA -0.240 4.103 4.340 0.003 0.000 0.210 489 L C 2.998 179.792 176.870 -0.128 0.000 1.081 489 L CA 1.363 56.134 54.840 -0.114 0.000 0.752 489 L CB -0.301 41.751 42.059 -0.012 0.000 0.896 489 L HN 0.346 nan 8.230 nan 0.000 0.433 490 M N -1.237 118.310 119.600 -0.087 0.000 2.200 490 M HA -0.118 4.364 4.480 0.003 0.000 0.265 490 M C 2.473 178.713 176.300 -0.101 0.000 1.066 490 M CA 1.569 56.822 55.300 -0.078 0.000 1.127 490 M CB -0.359 32.205 32.600 -0.060 0.000 1.379 490 M HN 0.288 nan 8.290 nan 0.000 0.420 491 A N 0.396 123.143 122.820 -0.122 0.000 1.902 491 A HA -0.141 4.181 4.320 0.003 0.000 0.217 491 A C 2.151 179.652 177.584 -0.138 0.000 1.181 491 A CA 1.446 53.414 52.037 -0.115 0.000 0.623 491 A CB -0.461 18.483 19.000 -0.094 0.000 0.818 491 A HN 0.326 nan 8.150 nan 0.000 0.443 492 K N -0.352 119.914 120.400 -0.223 0.000 2.147 492 K HA -0.046 4.277 4.320 0.003 0.000 0.205 492 K C 1.952 178.482 176.600 -0.117 0.000 1.049 492 K CA 1.067 57.232 56.287 -0.204 0.000 0.936 492 K CB -0.288 32.025 32.500 -0.312 0.000 0.722 492 K HN 0.449 nan 8.250 nan 0.000 0.446 493 A N 0.323 123.082 122.820 -0.102 0.000 2.235 493 A HA 0.125 4.447 4.320 0.003 0.000 0.208 493 A C 1.280 178.833 177.584 -0.051 0.000 1.172 493 A CA 1.056 53.055 52.037 -0.064 0.000 0.786 493 A CB -0.281 18.688 19.000 -0.052 0.000 0.804 493 A HN 0.419 nan 8.150 nan 0.000 0.479 494 G N -1.901 106.864 108.800 -0.058 0.000 2.132 494 G HA2 -0.161 3.801 3.960 0.003 0.000 0.234 494 G HA3 -0.161 3.801 3.960 0.003 0.000 0.234 494 G C -0.145 174.730 174.900 -0.043 0.000 0.989 494 G CA 0.147 45.220 45.100 -0.045 0.000 0.676 494 G HN 0.339 nan 8.290 nan 0.000 0.522 495 L N 1.909 123.101 121.223 -0.052 0.000 2.395 495 L HA 0.589 4.932 4.340 0.003 0.000 0.269 495 L C 1.640 178.474 176.870 -0.060 0.000 1.133 495 L CA 0.583 55.392 54.840 -0.052 0.000 0.812 495 L CB 0.998 43.023 42.059 -0.058 0.000 1.125 495 L HN 0.421 nan 8.230 nan 0.000 0.452 496 T N -0.525 113.998 114.554 -0.053 0.000 2.766 496 T HA 0.178 4.531 4.350 0.003 0.000 0.295 496 T C 1.462 176.103 174.700 -0.098 0.000 1.024 496 T CA -0.537 61.531 62.100 -0.054 0.000 1.018 496 T CB 0.420 69.270 68.868 -0.030 0.000 1.002 496 T HN 0.471 nan 8.240 nan 0.000 0.532 497 L N 0.364 121.528 121.223 -0.098 0.000 2.012 497 L HA -0.178 4.164 4.340 0.003 0.000 0.210 497 L C 3.227 179.908 176.870 -0.316 0.000 1.073 497 L CA 2.031 56.748 54.840 -0.204 0.000 0.748 497 L CB -0.547 41.487 42.059 -0.042 0.000 0.891 497 L HN 0.907 nan 8.230 nan 0.000 0.431 498 Q N -0.378 119.394 119.800 -0.046 0.000 2.084 498 Q HA -0.273 4.069 4.340 0.003 0.000 0.202 498 Q C 2.113 178.113 176.000 -0.001 0.000 0.978 498 Q CA 1.675 57.523 55.803 0.074 0.000 0.844 498 Q CB -0.025 28.758 28.738 0.075 0.000 0.898 498 Q HN 0.550 nan 8.270 nan 0.000 0.426 499 Q N -0.272 119.503 119.800 -0.043 0.000 2.226 499 Q HA -0.190 4.152 4.340 0.003 0.000 0.204 499 Q C 2.066 178.026 176.000 -0.067 0.000 0.975 499 Q CA 1.326 57.108 55.803 -0.036 0.000 0.866 499 Q CB 0.103 28.820 28.738 -0.034 0.000 0.915 499 Q HN 0.511 nan 8.270 nan 0.000 0.440 500 Q N -0.624 119.079 119.800 -0.161 0.000 2.020 500 Q HA -0.165 4.177 4.340 0.003 0.000 0.198 500 Q C 1.717 177.637 176.000 -0.133 0.000 0.974 500 Q CA 1.425 57.114 55.803 -0.190 0.000 0.829 500 Q CB -0.071 28.482 28.738 -0.308 0.000 0.894 500 Q HN 0.601 nan 8.270 nan 0.000 0.433 501 H N 0.188 119.265 119.070 0.011 0.000 2.353 501 H HA -0.122 4.436 4.556 0.003 0.000 0.300 501 H C 2.178 177.515 175.328 0.014 0.000 1.090 501 H CA 1.312 57.368 56.048 0.013 0.000 1.327 501 H CB 0.091 29.860 29.762 0.011 0.000 1.383 501 H HN 0.260 nan 8.280 nan 0.000 0.508 502 Q N 0.342 120.214 119.800 0.120 0.000 2.084 502 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 502 Q C 2.391 178.423 176.000 0.052 0.000 0.978 502 Q CA 1.088 56.936 55.803 0.074 0.000 0.844 502 Q CB -0.029 28.741 28.738 0.053 0.000 0.898 502 Q HN 0.385 nan 8.270 nan 0.000 0.426 503 R N 0.523 121.043 120.500 0.033 0.000 2.075 503 R HA -0.140 4.203 4.340 0.003 0.000 0.232 503 R C 2.288 178.612 176.300 0.039 0.000 1.126 503 R CA 0.780 56.898 56.100 0.029 0.000 0.963 503 R CB -0.195 30.110 30.300 0.009 0.000 0.858 503 R HN 0.213 nan 8.270 nan 0.000 0.435 504 L N 0.721 121.969 121.223 0.041 0.000 2.042 504 L HA -0.109 4.233 4.340 0.003 0.000 0.210 504 L C 2.183 179.088 176.870 0.058 0.000 1.076 504 L CA 2.280 57.150 54.840 0.049 0.000 0.749 504 L CB -0.712 41.386 42.059 0.064 0.000 0.893 504 L HN 0.210 nan 8.230 nan 0.000 0.432 505 A N -1.057 121.802 122.820 0.064 0.000 1.873 505 A HA -0.249 4.074 4.320 0.003 0.000 0.215 505 A C 2.204 179.822 177.584 0.058 0.000 1.186 505 A CA 1.763 53.835 52.037 0.059 0.000 0.616 505 A CB -0.647 18.386 19.000 0.056 0.000 0.823 505 A HN 0.656 nan 8.150 nan 0.000 0.442 506 Q N -0.372 119.463 119.800 0.058 0.000 2.096 506 Q HA -0.112 4.230 4.340 0.003 0.000 0.204 506 Q C 2.068 178.122 176.000 0.089 0.000 0.982 506 Q CA 1.568 57.409 55.803 0.064 0.000 0.850 506 Q CB -0.342 28.433 28.738 0.062 0.000 0.901 506 Q HN 0.680 nan 8.270 nan 0.000 0.422 507 L N 0.011 121.286 121.223 0.088 0.000 2.056 507 L HA -0.176 4.166 4.340 0.003 0.000 0.207 507 L C 2.208 179.145 176.870 0.111 0.000 1.078 507 L CA 0.909 55.815 54.840 0.110 0.000 0.749 507 L CB -0.358 41.739 42.059 0.064 0.000 0.901 507 L HN 0.291 nan 8.230 nan 0.000 0.433 508 L N -0.595 120.676 121.223 0.080 0.000 2.201 508 L HA -0.187 4.155 4.340 0.003 0.000 0.212 508 L C 2.429 179.346 176.870 0.078 0.000 1.105 508 L CA 0.861 55.745 54.840 0.073 0.000 0.775 508 L CB -0.344 41.751 42.059 0.060 0.000 0.913 508 L HN 0.312 nan 8.230 nan 0.000 0.440 509 L N -0.389 120.879 121.223 0.074 0.000 2.217 509 L HA -0.169 4.173 4.340 0.003 0.000 0.211 509 L C 2.396 179.313 176.870 0.080 0.000 1.107 509 L CA 1.011 55.889 54.840 0.063 0.000 0.783 509 L CB -0.243 41.843 42.059 0.045 0.000 0.919 509 L HN 0.234 nan 8.230 nan 0.000 0.442 510 I N -0.269 120.368 120.570 0.111 0.000 2.493 510 I HA -0.288 3.884 4.170 0.003 0.000 0.254 510 I C 2.271 178.476 176.117 0.146 0.000 1.160 510 I CA 1.012 62.394 61.300 0.138 0.000 1.445 510 I CB -0.133 38.002 38.000 0.225 0.000 1.086 510 I HN 0.236 nan 8.210 nan 0.000 0.433 511 L N -0.143 121.156 121.223 0.126 0.000 2.191 511 L HA -0.192 4.150 4.340 0.003 0.000 0.212 511 L C 2.679 179.596 176.870 0.079 0.000 1.103 511 L CA 1.366 56.264 54.840 0.095 0.000 0.769 511 L CB -0.624 41.478 42.059 0.072 0.000 0.908 511 L HN 0.328 nan 8.230 nan 0.000 0.438 512 S N -1.181 114.571 115.700 0.088 0.000 2.406 512 S HA -0.235 4.237 4.470 0.003 0.000 0.228 512 S C 2.038 176.711 174.600 0.121 0.000 1.020 512 S CA 0.877 59.127 58.200 0.083 0.000 0.965 512 S CB -0.353 62.886 63.200 0.066 0.000 0.798 512 S HN 0.537 nan 8.310 nan 0.000 0.488 513 H N 0.277 119.357 119.070 0.017 0.000 2.395 513 H HA 0.090 4.648 4.556 0.003 0.000 0.299 513 H C 2.030 177.387 175.328 0.049 0.000 1.070 513 H CA 1.496 57.556 56.048 0.021 0.000 1.356 513 H CB -0.065 29.684 29.762 -0.022 0.000 1.401 513 H HN 0.444 nan 8.280 nan 0.000 0.524 514 I N 0.528 121.099 120.570 0.001 0.000 2.286 514 I HA -0.247 3.925 4.170 0.003 0.000 0.248 514 I C 2.787 178.857 176.117 -0.078 0.000 1.115 514 I CA 1.017 62.271 61.300 -0.076 0.000 1.392 514 I CB -0.182 37.814 38.000 -0.006 0.000 1.065 514 I HN 0.150 nan 8.210 nan 0.000 0.418 515 R N 0.572 121.060 120.500 -0.021 0.000 2.081 515 R HA -0.255 4.087 4.340 0.003 0.000 0.235 515 R C 2.373 178.660 176.300 -0.021 0.000 1.131 515 R CA 1.867 57.951 56.100 -0.027 0.000 0.960 515 R CB -0.685 29.622 30.300 0.012 0.000 0.856 515 R HN 0.378 nan 8.270 nan 0.000 0.436 516 H N -0.212 118.802 119.070 -0.092 0.000 2.319 516 H HA -0.067 4.490 4.556 0.003 0.000 0.299 516 H C 1.821 177.064 175.328 -0.141 0.000 1.092 516 H CA 2.672 58.665 56.048 -0.091 0.000 1.302 516 H CB -0.111 29.620 29.762 -0.052 0.000 1.373 516 H HN 0.190 nan 8.280 nan 0.000 0.497 517 M N -0.960 118.515 119.600 -0.208 0.000 2.117 517 M HA -0.185 4.297 4.480 0.003 0.000 0.262 517 M C 2.638 178.811 176.300 -0.211 0.000 1.065 517 M CA 1.697 56.845 55.300 -0.254 0.000 1.114 517 M CB -0.315 32.119 32.600 -0.278 0.000 1.361 517 M HN 0.324 nan 8.290 nan 0.000 0.408 518 S N 0.734 116.317 115.700 -0.195 0.000 2.368 518 S HA -0.137 4.335 4.470 0.003 0.000 0.225 518 S C 1.646 176.130 174.600 -0.192 0.000 1.030 518 S CA 1.453 59.524 58.200 -0.215 0.000 0.999 518 S CB -0.281 62.778 63.200 -0.235 0.000 0.844 518 S HN 0.439 nan 8.310 nan 0.000 0.459 519 N N 1.511 120.107 118.700 -0.175 0.000 2.120 519 N HA -0.049 4.694 4.740 0.003 0.000 0.188 519 N C 1.664 177.087 175.510 -0.145 0.000 1.024 519 N CA 1.063 54.025 53.050 -0.147 0.000 0.852 519 N CB -0.330 38.078 38.487 -0.131 0.000 1.003 519 N HN 0.382 nan 8.380 nan 0.000 0.424 520 K N 0.522 120.798 120.400 -0.206 0.000 2.097 520 K HA 0.008 4.330 4.320 0.003 0.000 0.206 520 K C 2.064 178.628 176.600 -0.060 0.000 1.049 520 K CA 0.934 57.128 56.287 -0.155 0.000 0.933 520 K CB -0.910 31.461 32.500 -0.216 0.000 0.717 520 K HN 0.259 nan 8.250 nan 0.000 0.442 521 G N 0.882 109.639 108.800 -0.072 0.000 2.402 521 G HA2 -0.241 3.721 3.960 0.003 0.000 0.216 521 G HA3 -0.241 3.721 3.960 0.003 0.000 0.216 521 G C 1.673 176.601 174.900 0.046 0.000 1.162 521 G CA 0.653 45.749 45.100 -0.007 0.000 0.777 521 G HN 0.185 nan 8.290 nan 0.000 0.539 522 M N 0.102 119.694 119.600 -0.013 0.000 2.213 522 M HA 0.020 4.502 4.480 0.003 0.000 0.263 522 M C 2.407 178.761 176.300 0.090 0.000 1.062 522 M CA 1.222 56.545 55.300 0.039 0.000 1.105 522 M CB -0.039 32.548 32.600 -0.020 0.000 1.385 522 M HN 0.304 nan 8.290 nan 0.000 0.417 523 E N -1.094 119.139 120.200 0.055 0.000 2.077 523 E HA -0.261 4.091 4.350 0.003 0.000 0.193 523 E C 1.969 178.656 176.600 0.145 0.000 0.989 523 E CA 1.290 57.734 56.400 0.073 0.000 0.800 523 E CB -0.262 29.458 29.700 0.033 0.000 0.746 523 E HN 0.600 nan 8.360 nan 0.000 0.452 524 H N 0.834 119.941 119.070 0.061 0.000 2.299 524 H HA -0.062 4.496 4.556 0.003 0.000 0.302 524 H C 2.225 177.610 175.328 0.094 0.000 1.078 524 H CA 1.186 57.275 56.048 0.068 0.000 1.323 524 H CB -0.049 29.740 29.762 0.045 0.000 1.381 524 H HN 0.118 nan 8.280 nan 0.000 0.498 525 L N -0.075 121.181 121.223 0.056 0.000 2.081 525 L HA -0.252 4.090 4.340 0.003 0.000 0.212 525 L C 2.589 179.474 176.870 0.024 0.000 1.080 525 L CA 1.600 56.456 54.840 0.027 0.000 0.754 525 L CB -0.693 41.473 42.059 0.178 0.000 0.893 525 L HN 0.318 nan 8.230 nan 0.000 0.433 526 Y N 0.631 120.917 120.300 -0.024 0.000 2.314 526 Y HA -0.203 4.349 4.550 0.003 0.000 0.293 526 Y C 2.826 178.696 175.900 -0.051 0.000 1.129 526 Y CA 1.234 59.326 58.100 -0.013 0.000 1.201 526 Y CB -0.003 38.465 38.460 0.014 0.000 0.999 526 Y HN 0.213 nan 8.280 nan 0.000 0.541 527 S N 0.137 115.860 115.700 0.039 0.000 2.603 527 S HA -0.123 4.349 4.470 0.003 0.000 0.229 527 S C 0.946 175.454 174.600 -0.152 0.000 0.972 527 S CA 0.836 59.014 58.200 -0.036 0.000 0.935 527 S CB -0.908 62.290 63.200 -0.003 0.000 0.769 527 S HN 0.615 nan 8.310 nan 0.000 0.536 528 M N -1.532 117.941 119.600 -0.211 0.000 2.848 528 M HA 0.542 5.024 4.480 0.003 0.000 0.420 528 M C -0.031 176.171 176.300 -0.162 0.000 1.304 528 M CA -0.533 54.655 55.300 -0.187 0.000 0.844 528 M CB 0.242 32.705 32.600 -0.229 0.000 1.451 528 M HN 0.032 nan 8.290 nan 0.000 0.511 529 K N 0.731 121.000 120.400 -0.217 0.000 2.485 529 K HA 0.399 4.721 4.320 0.003 0.000 0.277 529 K C 0.012 176.522 176.600 -0.150 0.000 0.990 529 K CA -0.046 56.115 56.287 -0.210 0.000 0.994 529 K CB -0.231 32.032 32.500 -0.396 0.000 0.906 529 K HN 0.552 nan 8.250 nan 0.000 0.488 530 C N 1.632 120.871 119.300 -0.101 0.000 2.633 530 C HA 0.625 5.087 4.460 0.003 0.000 0.345 530 C C 2.027 176.973 174.990 -0.073 0.000 1.384 530 C CA 0.347 59.322 59.018 -0.072 0.000 2.418 530 C CB 1.026 28.737 27.740 -0.048 0.000 2.425 530 C HN 1.112 nan 8.230 nan 0.000 0.705 531 K N 0.252 120.621 120.400 -0.052 0.000 4.047 531 K HA 0.319 4.642 4.320 0.003 0.000 0.172 531 K C 1.227 177.809 176.600 -0.029 0.000 1.146 531 K CA 0.701 56.962 56.287 -0.043 0.000 1.760 531 K CB -1.480 30.999 32.500 -0.035 0.000 2.442 531 K HN 0.951 nan 8.250 nan 0.000 0.539 532 N N 0.912 119.599 118.700 -0.020 0.000 3.007 532 N HA 0.322 5.064 4.740 0.003 0.000 0.329 532 N C -0.156 175.347 175.510 -0.011 0.000 1.209 532 N CA 0.781 53.823 53.050 -0.012 0.000 1.176 532 N CB -1.050 37.431 38.487 -0.009 0.000 1.426 532 N HN 0.619 nan 8.380 nan 0.000 0.554 533 V N 0.392 120.298 119.914 -0.014 0.000 2.398 533 V HA 0.683 4.805 4.120 0.003 0.000 0.286 533 V C 0.684 176.776 176.094 -0.004 0.000 1.026 533 V CA -0.844 61.448 62.300 -0.013 0.000 0.868 533 V CB 0.823 32.634 31.823 -0.021 0.000 0.982 533 V HN 0.763 nan 8.190 nan 0.000 0.443 534 V N 9.134 129.048 119.914 -0.001 0.000 2.625 534 V HA 0.233 4.356 4.120 0.003 0.000 0.305 534 V C -1.392 174.712 176.094 0.017 0.000 1.055 534 V CA -0.495 61.812 62.300 0.010 0.000 1.209 534 V CB -0.518 31.309 31.823 0.006 0.000 0.877 534 V HN 0.828 nan 8.190 nan 0.000 0.489 535 P HA 0.019 nan 4.420 nan 0.000 0.266 535 P C 1.118 178.458 177.300 0.066 0.000 1.193 535 P CA -0.124 63.016 63.100 0.066 0.000 0.770 535 P CB 1.108 32.866 31.700 0.096 0.000 0.836 536 L N 2.125 123.378 121.223 0.051 0.000 2.043 536 L HA -0.260 4.082 4.340 0.003 0.000 0.212 536 L C 2.285 179.176 176.870 0.036 0.000 1.075 536 L CA 1.880 56.714 54.840 -0.010 0.000 0.752 536 L CB -0.629 41.407 42.059 -0.039 0.000 0.891 536 L HN 0.374 nan 8.230 nan 0.000 0.432 537 Y N 1.250 121.557 120.300 0.011 0.000 2.081 537 Y HA -0.360 4.192 4.550 0.004 0.000 0.280 537 Y C 2.290 178.201 175.900 0.020 0.000 1.163 537 Y CA 2.326 60.445 58.100 0.032 0.000 1.135 537 Y CB -0.208 38.289 38.460 0.062 0.000 0.970 537 Y HN 0.345 nan 8.280 nan 0.000 0.498 538 D N -0.234 120.299 120.400 0.222 0.000 2.144 538 D HA -0.159 4.484 4.640 0.003 0.000 0.200 538 D C 2.094 178.401 176.300 0.013 0.000 0.978 538 D CA 1.203 55.280 54.000 0.128 0.000 0.833 538 D CB -0.587 40.286 40.800 0.122 0.000 0.961 538 D HN 0.380 nan 8.370 nan 0.000 0.470 539 L N 0.297 121.512 121.223 -0.014 0.000 2.056 539 L HA -0.087 4.255 4.340 0.003 0.000 0.207 539 L C 1.850 178.671 176.870 -0.082 0.000 1.078 539 L CA 1.294 56.103 54.840 -0.052 0.000 0.749 539 L CB -0.595 41.421 42.059 -0.071 0.000 0.901 539 L HN -0.058 nan 8.230 nan 0.000 0.433 540 L N -0.825 120.330 121.223 -0.113 0.000 2.046 540 L HA -0.180 4.162 4.340 0.003 0.000 0.208 540 L C 2.462 179.250 176.870 -0.137 0.000 1.077 540 L CA 1.593 56.354 54.840 -0.132 0.000 0.747 540 L CB -1.527 40.429 42.059 -0.171 0.000 0.896 540 L HN 0.367 nan 8.230 nan 0.000 0.432 541 L N -0.024 121.091 121.223 -0.179 0.000 2.012 541 L HA -0.216 4.126 4.340 0.003 0.000 0.210 541 L C 2.578 179.403 176.870 -0.075 0.000 1.073 541 L CA 2.051 56.806 54.840 -0.141 0.000 0.748 541 L CB -0.821 41.175 42.059 -0.104 0.000 0.891 541 L HN 0.421 nan 8.230 nan 0.000 0.431 542 E N -0.467 119.698 120.200 -0.059 0.000 2.085 542 E HA -0.265 4.087 4.350 0.003 0.000 0.194 542 E C 2.028 178.583 176.600 -0.075 0.000 0.994 542 E CA 2.204 58.572 56.400 -0.054 0.000 0.801 542 E CB -0.382 29.293 29.700 -0.042 0.000 0.743 542 E HN 0.568 nan 8.360 nan 0.000 0.453 543 M N -0.448 119.107 119.600 -0.075 0.000 2.200 543 M HA -0.031 4.451 4.480 0.003 0.000 0.265 543 M C 2.256 178.515 176.300 -0.069 0.000 1.066 543 M CA 1.027 56.282 55.300 -0.076 0.000 1.127 543 M CB -0.139 32.422 32.600 -0.065 0.000 1.379 543 M HN 0.171 nan 8.290 nan 0.000 0.420 544 L N -0.441 120.749 121.223 -0.056 0.000 2.068 544 L HA -0.091 4.251 4.340 0.003 0.000 0.204 544 L C 1.054 177.894 176.870 -0.051 0.000 1.076 544 L CA 0.530 55.351 54.840 -0.033 0.000 0.753 544 L CB -0.357 41.689 42.059 -0.020 0.000 0.910 544 L HN 0.152 nan 8.230 nan 0.000 0.439 545 D N 1.352 121.715 120.400 -0.061 0.000 2.597 545 D HA 0.189 4.831 4.640 0.003 0.000 0.228 545 D C -0.003 176.240 176.300 -0.095 0.000 1.120 545 D CA 0.038 54.003 54.000 -0.058 0.000 1.083 545 D CB 0.050 40.827 40.800 -0.039 0.000 1.116 545 D HN 0.160 nan 8.370 nan 0.000 0.487 546 A N 3.216 125.967 122.820 -0.115 0.000 2.295 546 A HA 0.502 4.824 4.320 0.003 0.000 0.318 546 A C 0.303 177.800 177.584 -0.146 0.000 1.134 546 A CA -0.754 51.153 52.037 -0.216 0.000 0.827 546 A CB 0.551 19.421 19.000 -0.217 0.000 1.136 546 A HN 0.697 nan 8.150 nan 0.000 0.493 547 H N -0.334 118.676 119.070 -0.101 0.000 2.497 547 H HA 0.539 5.096 4.556 0.001 0.000 0.348 547 H C -0.451 174.824 175.328 -0.088 0.000 1.335 547 H CA -0.824 55.173 56.048 -0.084 0.000 1.395 547 H CB 0.712 30.422 29.762 -0.087 0.000 1.658 547 H HN 0.654 nan 8.280 nan 0.000 0.613 548 R N 0.763 121.378 120.500 0.192 0.000 2.652 548 R HA 0.221 4.563 4.340 0.003 0.000 0.372 548 R C 0.970 177.319 176.300 0.081 0.000 1.104 548 R CA -0.140 56.031 56.100 0.117 0.000 1.072 548 R CB 0.107 30.442 30.300 0.058 0.000 1.367 548 R HN 0.484 nan 8.270 nan 0.000 0.577 549 L N -0.131 121.093 121.223 0.001 0.000 2.395 549 L HA 0.014 4.356 4.340 0.003 0.000 0.218 549 L C 1.341 178.319 176.870 0.180 0.000 1.130 549 L CA 1.095 55.880 54.840 -0.091 0.000 0.826 549 L CB -0.350 41.413 42.059 -0.494 0.000 0.941 549 L HN 0.398 nan 8.230 nan 0.000 0.451 550 H N -0.140 118.978 119.070 0.081 0.000 2.517 550 H HA 0.263 4.820 4.556 0.001 0.000 0.282 550 H C 1.419 176.778 175.328 0.052 0.000 1.023 550 H CA -0.028 56.066 56.048 0.076 0.000 1.169 550 H CB 0.561 30.394 29.762 0.119 0.000 1.454 550 H HN 0.267 nan 8.280 nan 0.000 0.556 551 A N 1.891 124.804 122.820 0.155 0.000 2.305 551 A HA 0.414 4.736 4.320 0.003 0.000 0.236 551 A C -1.208 176.413 177.584 0.061 0.000 1.392 551 A CA 0.218 52.310 52.037 0.092 0.000 1.205 551 A CB -1.231 17.808 19.000 0.065 0.000 0.881 551 A HN 0.542 nan 8.150 nan 0.000 0.558 552 P HA 0.000 nan 4.420 nan 0.000 0.216 552 P CA 0.000 nan 63.100 nan 0.000 0.800 552 P CB 0.000 nan 31.700 nan 0.000 0.726