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 2q6j_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 SGVYTXXSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LSDLLLEMLD AHRL 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 0.000 176.896 176.870 0.044 0.000 1.165 306 L CA 0.000 54.884 54.840 0.073 0.000 0.813 306 L CB 0.000 42.101 42.059 0.071 0.000 0.961 307 A N 2.154 125.000 122.820 0.044 0.000 2.345 307 A HA 0.189 4.487 4.320 -0.036 0.000 0.225 307 A C 1.526 179.101 177.584 -0.015 0.000 1.243 307 A CA 0.097 52.139 52.037 0.008 0.000 0.875 307 A CB 0.051 19.053 19.000 0.005 0.000 0.929 307 A HN 0.572 nan 8.150 nan 0.000 0.502 308 L N -0.095 121.119 121.223 -0.016 0.000 2.127 308 L HA -0.093 4.225 4.340 -0.036 0.000 0.211 308 L C 1.900 178.757 176.870 -0.022 0.000 1.089 308 L CA 1.591 56.414 54.840 -0.028 0.000 0.757 308 L CB -1.364 40.684 42.059 -0.019 0.000 0.899 308 L HN 0.315 nan 8.230 nan 0.000 0.434 309 S N 0.025 115.718 115.700 -0.012 0.000 2.894 309 S HA 0.109 4.558 4.470 -0.036 0.000 0.231 309 S C 0.698 175.287 174.600 -0.019 0.000 0.971 309 S CA 0.040 58.233 58.200 -0.012 0.000 1.005 309 S CB -0.627 62.571 63.200 -0.005 0.000 0.799 309 S HN 0.145 nan 8.310 nan 0.000 0.527 310 L N 1.748 122.954 121.223 -0.027 0.000 2.322 310 L HA 0.384 4.703 4.340 -0.036 0.000 0.279 310 L C 0.949 177.788 176.870 -0.052 0.000 1.036 310 L CA -0.811 54.008 54.840 -0.035 0.000 0.807 310 L CB 1.432 43.471 42.059 -0.034 0.000 1.226 310 L HN 0.100 nan 8.230 nan 0.000 0.433 311 T N -0.977 113.540 114.554 -0.062 0.000 2.788 311 T HA 0.297 4.625 4.350 -0.036 0.000 0.287 311 T C 1.258 175.878 174.700 -0.135 0.000 1.007 311 T CA -0.094 61.946 62.100 -0.100 0.000 1.005 311 T CB 1.297 70.105 68.868 -0.100 0.000 1.012 311 T HN 0.648 nan 8.240 nan 0.000 0.530 312 A N 0.992 123.667 122.820 -0.242 0.000 1.883 312 A HA -0.141 4.158 4.320 -0.036 0.000 0.217 312 A C 2.062 179.534 177.584 -0.187 0.000 1.186 312 A CA 1.862 53.723 52.037 -0.294 0.000 0.624 312 A CB -1.076 17.501 19.000 -0.706 0.000 0.822 312 A HN 0.926 nan 8.150 nan 0.000 0.444 313 D N -0.374 119.916 120.400 -0.184 0.000 2.092 313 D HA -0.188 4.430 4.640 -0.036 0.000 0.193 313 D C 2.153 178.437 176.300 -0.027 0.000 0.994 313 D CA 1.671 55.646 54.000 -0.042 0.000 0.828 313 D CB -0.577 40.218 40.800 -0.009 0.000 0.963 313 D HN 0.639 nan 8.370 nan 0.000 0.450 314 Q N -0.474 119.301 119.800 -0.041 0.000 2.135 314 Q HA -0.131 4.188 4.340 -0.036 0.000 0.204 314 Q C 2.258 178.244 176.000 -0.024 0.000 0.981 314 Q CA 0.836 56.624 55.803 -0.025 0.000 0.856 314 Q CB -0.069 28.652 28.738 -0.029 0.000 0.902 314 Q HN 0.232 nan 8.270 nan 0.000 0.425 315 M N 0.004 119.582 119.600 -0.037 0.000 2.080 315 M HA -0.173 4.286 4.480 -0.036 0.000 0.260 315 M C 2.276 178.566 176.300 -0.018 0.000 1.068 315 M CA 1.341 56.622 55.300 -0.031 0.000 1.109 315 M CB -0.760 31.815 32.600 -0.042 0.000 1.342 315 M HN 0.108 nan 8.290 nan 0.000 0.405 316 V N -0.517 119.391 119.914 -0.010 0.000 2.233 316 V HA -0.280 3.818 4.120 -0.036 0.000 0.247 316 V C 2.436 178.535 176.094 0.009 0.000 1.050 316 V CA 2.118 64.420 62.300 0.004 0.000 1.010 316 V CB -1.139 30.700 31.823 0.026 0.000 0.637 316 V HN 0.435 nan 8.190 nan 0.000 0.444 317 S N 0.240 115.948 115.700 0.013 0.000 2.374 317 S HA -0.222 4.226 4.470 -0.036 0.000 0.227 317 S C 2.102 176.713 174.600 0.019 0.000 1.037 317 S CA 1.602 59.813 58.200 0.018 0.000 1.024 317 S CB -0.567 62.643 63.200 0.016 0.000 0.861 317 S HN 0.675 nan 8.310 nan 0.000 0.456 318 A N 0.431 123.257 122.820 0.011 0.000 2.119 318 A HA 0.154 4.453 4.320 -0.036 0.000 0.217 318 A C 1.951 179.548 177.584 0.022 0.000 1.153 318 A CA 0.745 52.789 52.037 0.012 0.000 0.692 318 A CB -0.370 18.630 19.000 -0.001 0.000 0.799 318 A HN 0.462 nan 8.150 nan 0.000 0.458 319 L N -1.371 119.865 121.223 0.022 0.000 2.221 319 L HA 0.081 4.400 4.340 -0.036 0.000 0.202 319 L C 2.303 179.206 176.870 0.055 0.000 1.074 319 L CA 0.419 55.285 54.840 0.042 0.000 0.795 319 L CB -0.342 41.722 42.059 0.008 0.000 0.960 319 L HN 0.323 nan 8.230 nan 0.000 0.458 320 L N 0.387 121.632 121.223 0.035 0.000 2.201 320 L HA -0.190 4.129 4.340 -0.036 0.000 0.212 320 L C 1.957 178.863 176.870 0.060 0.000 1.105 320 L CA 1.336 56.203 54.840 0.044 0.000 0.775 320 L CB -0.280 41.803 42.059 0.040 0.000 0.913 320 L HN 0.484 nan 8.230 nan 0.000 0.440 321 D N -0.841 119.594 120.400 0.059 0.000 2.369 321 D HA 0.001 4.620 4.640 -0.036 0.000 0.211 321 D C 1.534 177.883 176.300 0.081 0.000 1.077 321 D CA 0.619 54.656 54.000 0.062 0.000 0.842 321 D CB 0.630 41.458 40.800 0.046 0.000 0.947 321 D HN 0.172 nan 8.370 nan 0.000 0.509 322 A N 0.542 123.428 122.820 0.110 0.000 2.123 322 A HA 0.004 4.303 4.320 -0.036 0.000 0.214 322 A C 1.110 178.857 177.584 0.272 0.000 1.152 322 A CA 0.076 52.217 52.037 0.173 0.000 0.728 322 A CB -0.177 18.926 19.000 0.171 0.000 0.814 322 A HN 0.054 nan 8.150 nan 0.000 0.464 323 E N 1.608 121.911 120.200 0.172 0.000 2.568 323 E HA 0.048 4.376 4.350 -0.036 0.000 0.262 323 E C -2.059 174.582 176.600 0.068 0.000 0.961 323 E CA -0.844 55.605 56.400 0.083 0.000 0.945 323 E CB 0.273 30.009 29.700 0.060 0.000 0.924 323 E HN 0.391 nan 8.360 nan 0.000 0.467 324 P HA 0.258 nan 4.420 nan 0.000 0.274 324 P C -2.469 174.803 177.300 -0.047 0.000 1.246 324 P CA -1.215 61.879 63.100 -0.009 0.000 0.795 324 P CB -0.186 31.479 31.700 -0.058 0.000 1.006 325 P HA 0.381 nan 4.420 nan 0.000 0.284 325 P C -0.276 176.963 177.300 -0.102 0.000 1.253 325 P CA -0.483 62.550 63.100 -0.112 0.000 0.800 325 P CB 0.461 32.055 31.700 -0.177 0.000 0.961 326 I N 2.272 122.802 120.570 -0.065 0.000 2.598 326 I HA 0.020 4.168 4.170 -0.036 0.000 0.284 326 I C 0.880 176.942 176.117 -0.092 0.000 1.140 326 I CA 0.421 61.668 61.300 -0.089 0.000 1.420 326 I CB -0.214 37.713 38.000 -0.121 0.000 1.387 326 I HN 0.108 nan 8.210 nan 0.000 0.553 327 L N 6.243 127.421 121.223 -0.076 0.000 2.387 327 L HA 0.460 4.779 4.340 -0.036 0.000 0.266 327 L C -0.755 176.076 176.870 -0.066 0.000 1.059 327 L CA -0.891 53.957 54.840 0.013 0.000 0.801 327 L CB 0.923 43.028 42.059 0.077 0.000 1.223 327 L HN 0.373 nan 8.230 nan 0.000 0.456 328 Y N -0.377 119.958 120.300 0.058 0.000 2.420 328 Y HA 0.255 4.785 4.550 -0.034 0.000 0.334 328 Y C 0.591 176.551 175.900 0.100 0.000 1.094 328 Y CA -0.165 57.980 58.100 0.075 0.000 1.126 328 Y CB 2.005 40.506 38.460 0.068 0.000 1.217 328 Y HN 0.448 nan 8.280 nan 0.000 0.462 329 S N 1.224 117.078 115.700 0.257 0.000 2.601 329 S HA 0.144 4.593 4.470 -0.036 0.000 0.271 329 S C -0.508 174.226 174.600 0.223 0.000 1.305 329 S CA -0.865 57.451 58.200 0.193 0.000 1.022 329 S CB 0.206 63.496 63.200 0.149 0.000 0.940 329 S HN 0.644 nan 8.310 nan 0.000 0.525 330 E N 3.504 123.788 120.200 0.141 0.000 2.757 330 E HA -0.036 4.292 4.350 -0.036 0.000 0.238 330 E C 0.165 176.777 176.600 0.019 0.000 1.057 330 E CA 0.201 56.639 56.400 0.063 0.000 0.952 330 E CB -0.415 29.274 29.700 -0.019 0.000 0.934 330 E HN 0.657 nan 8.360 nan 0.000 0.518 331 Y N 1.259 121.594 120.300 0.059 0.000 2.944 331 Y HA -0.048 4.480 4.550 -0.036 0.000 0.513 331 Y C 0.806 176.718 175.900 0.020 0.000 1.465 331 Y CA -0.599 57.532 58.100 0.052 0.000 2.193 331 Y CB -0.518 37.963 38.460 0.036 0.000 1.797 331 Y HN 0.351 nan 8.280 nan 0.000 0.671 332 D N 2.464 122.978 120.400 0.192 0.000 7.612 332 D HA -0.085 4.534 4.640 -0.036 0.000 0.171 332 D C -2.474 173.744 176.300 -0.137 0.000 1.375 332 D CA -0.368 53.664 54.000 0.052 0.000 0.857 332 D CB -0.322 40.574 40.800 0.160 0.000 1.630 332 D HN 0.337 nan 8.370 nan 0.000 0.943 333 P HA 0.133 nan 4.420 nan 0.000 0.282 333 P C -0.634 176.571 177.300 -0.159 0.000 1.262 333 P CA -0.453 62.543 63.100 -0.175 0.000 0.773 333 P CB 1.089 32.638 31.700 -0.252 0.000 0.879 334 T N 2.130 116.598 114.554 -0.143 0.000 3.378 334 T HA 0.543 4.871 4.350 -0.036 0.000 0.359 334 T C 0.118 174.753 174.700 -0.109 0.000 1.815 334 T CA -0.775 61.259 62.100 -0.110 0.000 1.509 334 T CB -0.123 68.696 68.868 -0.082 0.000 1.049 334 T HN 0.605 nan 8.240 nan 0.000 0.705 335 R N -0.624 119.792 120.500 -0.140 0.000 3.681 335 R HA 0.301 4.620 4.340 -0.036 0.000 0.252 335 R C -3.572 172.618 176.300 -0.183 0.000 1.000 335 R CA -1.110 54.916 56.100 -0.123 0.000 1.056 335 R CB -1.278 28.968 30.300 -0.090 0.000 1.243 335 R HN 0.260 nan 8.270 nan 0.000 0.549 336 P HA 0.284 nan 4.420 nan 0.000 0.271 336 P C -0.638 176.606 177.300 -0.094 0.000 1.244 336 P CA -0.336 62.686 63.100 -0.130 0.000 0.793 336 P CB 0.222 31.896 31.700 -0.044 0.000 0.984 337 F N 0.504 120.440 119.950 -0.022 0.000 2.445 337 F HA 0.275 4.781 4.527 -0.036 0.000 0.359 337 F C 1.218 177.003 175.800 -0.025 0.000 1.101 337 F CA -0.160 57.825 58.000 -0.026 0.000 1.177 337 F CB -0.032 38.951 39.000 -0.028 0.000 1.110 337 F HN 0.191 nan 8.300 nan 0.000 0.522 338 S N 2.238 118.075 115.700 0.228 0.000 2.726 338 S HA 0.346 4.794 4.470 -0.036 0.000 0.308 338 S C 1.050 175.686 174.600 0.059 0.000 1.115 338 S CA -0.673 57.589 58.200 0.103 0.000 0.965 338 S CB 1.550 64.788 63.200 0.064 0.000 1.145 338 S HN 0.698 nan 8.310 nan 0.000 0.532 339 E N 0.644 120.854 120.200 0.016 0.000 2.058 339 E HA -0.199 4.130 4.350 -0.036 0.000 0.194 339 E C 2.104 178.700 176.600 -0.007 0.000 0.997 339 E CA 1.481 57.872 56.400 -0.014 0.000 0.801 339 E CB -0.607 29.087 29.700 -0.010 0.000 0.746 339 E HN 0.785 nan 8.360 nan 0.000 0.450 340 A N 0.900 123.727 122.820 0.012 0.000 1.883 340 A HA -0.249 4.049 4.320 -0.036 0.000 0.217 340 A C 2.383 179.984 177.584 0.027 0.000 1.186 340 A CA 2.533 54.578 52.037 0.014 0.000 0.624 340 A CB -0.910 18.099 19.000 0.016 0.000 0.822 340 A HN 0.500 nan 8.150 nan 0.000 0.444 341 S N -0.871 114.869 115.700 0.067 0.000 2.355 341 S HA -0.208 4.240 4.470 -0.036 0.000 0.222 341 S C 2.013 176.685 174.600 0.120 0.000 1.031 341 S CA 1.876 60.148 58.200 0.121 0.000 0.993 341 S CB -0.595 62.729 63.200 0.206 0.000 0.859 341 S HN 0.454 nan 8.310 nan 0.000 0.453 342 M N 1.617 121.236 119.600 0.032 0.000 2.073 342 M HA 0.015 4.474 4.480 -0.036 0.000 0.258 342 M C 2.036 178.254 176.300 -0.136 0.000 1.070 342 M CA 1.798 56.967 55.300 -0.217 0.000 1.103 342 M CB -0.713 31.646 32.600 -0.402 0.000 1.321 342 M HN 0.212 nan 8.290 nan 0.000 0.405 343 M N -0.460 119.090 119.600 -0.084 0.000 2.539 343 M HA 0.006 4.464 4.480 -0.036 0.000 0.261 343 M C 1.980 178.264 176.300 -0.025 0.000 1.069 343 M CA 1.265 56.532 55.300 -0.055 0.000 1.081 343 M CB -1.872 30.711 32.600 -0.029 0.000 1.412 343 M HN 0.551 nan 8.290 nan 0.000 0.482 344 G N -0.409 108.386 108.800 -0.009 0.000 2.459 344 G HA2 0.002 3.941 3.960 -0.036 0.000 0.213 344 G HA3 0.002 3.941 3.960 -0.036 0.000 0.213 344 G C 1.646 176.551 174.900 0.008 0.000 1.155 344 G CA -0.117 44.987 45.100 0.006 0.000 0.811 344 G HN 0.359 nan 8.290 nan 0.000 0.534 345 L N 0.253 121.481 121.223 0.008 0.000 2.046 345 L HA -0.032 4.287 4.340 -0.036 0.000 0.208 345 L C 2.582 179.438 176.870 -0.023 0.000 1.077 345 L CA 0.471 55.316 54.840 0.008 0.000 0.747 345 L CB -0.289 41.787 42.059 0.028 0.000 0.896 345 L HN 0.121 nan 8.230 nan 0.000 0.432 346 L N -0.560 120.619 121.223 -0.074 0.000 2.240 346 L HA -0.088 4.230 4.340 -0.036 0.000 0.211 346 L C 2.753 179.632 176.870 0.015 0.000 1.106 346 L CA 2.067 56.866 54.840 -0.068 0.000 0.793 346 L CB -1.690 40.289 42.059 -0.134 0.000 0.927 346 L HN 0.425 nan 8.230 nan 0.000 0.446 347 T N -2.766 111.796 114.554 0.013 0.000 2.852 347 T HA -0.125 4.203 4.350 -0.036 0.000 0.256 347 T C 1.827 176.546 174.700 0.032 0.000 1.038 347 T CA 0.903 63.022 62.100 0.032 0.000 1.141 347 T CB -0.246 68.635 68.868 0.022 0.000 0.869 347 T HN 0.180 nan 8.240 nan 0.000 0.439 348 N N 0.934 119.651 118.700 0.027 0.000 2.060 348 N HA -0.136 4.582 4.740 -0.036 0.000 0.195 348 N C 1.971 177.515 175.510 0.057 0.000 1.028 348 N CA 1.739 54.811 53.050 0.036 0.000 0.861 348 N CB -0.517 37.991 38.487 0.035 0.000 1.029 348 N HN 0.327 nan 8.380 nan 0.000 0.428 349 L N 1.512 122.774 121.223 0.065 0.000 1.956 349 L HA -0.159 4.160 4.340 -0.036 0.000 0.216 349 L C 2.489 179.419 176.870 0.100 0.000 1.073 349 L CA 2.283 57.177 54.840 0.089 0.000 0.762 349 L CB -1.404 40.712 42.059 0.095 0.000 0.889 349 L HN 0.239 nan 8.230 nan 0.000 0.433 350 A N -0.909 121.974 122.820 0.104 0.000 1.865 350 A HA -0.324 3.975 4.320 -0.036 0.000 0.217 350 A C 2.141 179.775 177.584 0.084 0.000 1.191 350 A CA 2.108 54.221 52.037 0.127 0.000 0.623 350 A CB -1.205 17.895 19.000 0.167 0.000 0.826 350 A HN 0.608 nan 8.150 nan 0.000 0.444 351 D N -0.997 119.429 120.400 0.043 0.000 2.182 351 D HA -0.161 4.458 4.640 -0.036 0.000 0.201 351 D C 2.129 178.439 176.300 0.018 0.000 0.986 351 D CA 1.467 55.467 54.000 -0.000 0.000 0.847 351 D CB -0.120 40.675 40.800 -0.009 0.000 0.942 351 D HN 0.465 nan 8.370 nan 0.000 0.467 352 R N -0.277 120.256 120.500 0.056 0.000 2.093 352 R HA 0.046 4.365 4.340 -0.036 0.000 0.224 352 R C 2.269 178.650 176.300 0.136 0.000 1.101 352 R CA 0.856 57.005 56.100 0.081 0.000 0.979 352 R CB -0.024 30.343 30.300 0.113 0.000 0.877 352 R HN 0.318 nan 8.270 nan 0.000 0.441 353 E N 0.706 120.995 120.200 0.148 0.000 2.150 353 E HA -0.144 4.185 4.350 -0.036 0.000 0.193 353 E C 1.923 178.619 176.600 0.159 0.000 0.985 353 E CA 0.729 57.238 56.400 0.182 0.000 0.814 353 E CB 0.034 29.819 29.700 0.141 0.000 0.752 353 E HN 0.274 nan 8.360 nan 0.000 0.466 354 L N 0.440 121.725 121.223 0.102 0.000 2.131 354 L HA -0.179 4.139 4.340 -0.036 0.000 0.210 354 L C 2.310 179.208 176.870 0.046 0.000 1.092 354 L CA 0.632 55.516 54.840 0.074 0.000 0.759 354 L CB -0.179 41.875 42.059 -0.008 0.000 0.903 354 L HN 0.079 nan 8.230 nan 0.000 0.435 355 V N -1.153 118.751 119.914 -0.017 0.000 2.515 355 V HA -0.261 3.838 4.120 -0.036 0.000 0.250 355 V C 2.215 178.240 176.094 -0.115 0.000 1.058 355 V CA 1.437 63.671 62.300 -0.109 0.000 1.064 355 V CB -0.720 30.974 31.823 -0.214 0.000 0.675 355 V HN 0.488 nan 8.190 nan 0.000 0.461 356 H N -1.600 117.520 119.070 0.083 0.000 2.551 356 H HA 0.155 4.689 4.556 -0.036 0.000 0.266 356 H C 2.041 177.468 175.328 0.165 0.000 0.964 356 H CA 0.914 57.025 56.048 0.104 0.000 1.180 356 H CB 0.266 30.079 29.762 0.085 0.000 1.408 356 H HN 0.390 nan 8.280 nan 0.000 0.563 357 M N 0.463 120.226 119.600 0.272 0.000 2.160 357 M HA -0.109 4.349 4.480 -0.036 0.000 0.264 357 M C 1.655 178.148 176.300 0.322 0.000 1.073 357 M CA 0.984 56.507 55.300 0.372 0.000 1.142 357 M CB 0.171 32.946 32.600 0.292 0.000 1.358 357 M HN 0.029 nan 8.290 nan 0.000 0.422 358 I N 1.366 122.030 120.570 0.157 0.000 2.151 358 I HA -0.335 3.814 4.170 -0.036 0.000 0.243 358 I C 1.872 178.004 176.117 0.024 0.000 1.080 358 I CA 1.559 62.896 61.300 0.061 0.000 1.339 358 I CB -2.341 35.688 38.000 0.048 0.000 1.039 358 I HN 0.372 nan 8.210 nan 0.000 0.409 359 N N 0.244 118.999 118.700 0.090 0.000 2.058 359 N HA -0.235 4.484 4.740 -0.036 0.000 0.191 359 N C 1.617 177.166 175.510 0.065 0.000 1.037 359 N CA 1.471 54.571 53.050 0.084 0.000 0.848 359 N CB -0.804 37.766 38.487 0.139 0.000 1.021 359 N HN 0.592 nan 8.380 nan 0.000 0.422 360 W N 2.094 123.380 121.300 -0.024 0.000 2.338 360 W HA -0.109 4.519 4.660 -0.054 0.000 0.304 360 W C 2.203 178.621 176.519 -0.167 0.000 1.212 360 W CA 2.280 59.586 57.345 -0.066 0.000 1.264 360 W CB -0.581 28.851 29.460 -0.047 0.000 1.142 360 W HN 0.085 nan 8.180 nan 0.000 0.512 361 A N 1.012 123.311 122.820 -0.868 0.000 1.883 361 A HA -0.254 4.045 4.320 -0.036 0.000 0.217 361 A C 1.996 178.949 177.584 -1.051 0.000 1.186 361 A CA 2.215 53.350 52.037 -1.502 0.000 0.624 361 A CB -0.940 17.310 19.000 -1.250 0.000 0.822 361 A HN 0.406 nan 8.150 nan 0.000 0.444 362 K N -0.692 119.426 120.400 -0.470 0.000 2.281 362 K HA -0.114 4.184 4.320 -0.036 0.000 0.203 362 K C 1.582 178.103 176.600 -0.131 0.000 1.046 362 K CA 1.263 57.474 56.287 -0.127 0.000 0.938 362 K CB -0.121 32.369 32.500 -0.017 0.000 0.737 362 K HN 0.431 nan 8.250 nan 0.000 0.458 363 R N 0.388 120.735 120.500 -0.255 0.000 2.393 363 R HA 0.118 4.436 4.340 -0.036 0.000 0.244 363 R C -0.292 175.877 176.300 -0.219 0.000 0.920 363 R CA -0.074 55.926 56.100 -0.167 0.000 1.076 363 R CB 0.630 30.874 30.300 -0.093 0.000 1.119 363 R HN -0.105 nan 8.270 nan 0.000 0.524 364 V N 4.114 123.805 119.914 -0.373 0.000 2.389 364 V HA 0.150 4.249 4.120 -0.036 0.000 0.264 364 V C -2.051 173.983 176.094 -0.101 0.000 1.049 364 V CA -1.971 60.145 62.300 -0.308 0.000 0.932 364 V CB 0.916 32.411 31.823 -0.547 0.000 1.011 364 V HN -0.027 nan 8.190 nan 0.000 0.475 365 P HA 0.062 nan 4.420 nan 0.000 0.263 365 P C 1.141 178.455 177.300 0.022 0.000 1.168 365 P CA 1.763 64.855 63.100 -0.013 0.000 0.759 365 P CB 0.430 32.116 31.700 -0.024 0.000 0.782 366 G N 2.241 111.078 108.800 0.061 0.000 2.458 366 G HA2 -0.417 3.521 3.960 -0.036 0.000 0.237 366 G HA3 -0.417 3.521 3.960 -0.036 0.000 0.237 366 G C 1.037 176.034 174.900 0.162 0.000 1.113 366 G CA 0.402 45.581 45.100 0.132 0.000 0.655 366 G HN 0.497 nan 8.290 nan 0.000 0.513 367 F N 2.391 122.316 119.950 -0.043 0.000 2.063 367 F HA -0.187 4.318 4.527 -0.035 0.000 0.298 367 F C 2.960 178.726 175.800 -0.057 0.000 1.109 367 F CA 3.773 61.728 58.000 -0.076 0.000 1.212 367 F CB -0.526 38.372 39.000 -0.169 0.000 0.973 367 F HN 0.512 nan 8.300 nan 0.000 0.480 368 V N -2.226 117.761 119.914 0.122 0.000 2.688 368 V HA -0.270 3.829 4.120 -0.036 0.000 0.256 368 V C 1.611 177.663 176.094 -0.069 0.000 1.084 368 V CA 2.149 64.463 62.300 0.024 0.000 1.103 368 V CB -1.060 30.791 31.823 0.047 0.000 0.688 368 V HN 0.364 nan 8.190 nan 0.000 0.480 369 D N 0.564 120.922 120.400 -0.070 0.000 2.371 369 D HA 0.141 4.760 4.640 -0.036 0.000 0.221 369 D C 0.892 177.042 176.300 -0.250 0.000 0.986 369 D CA 0.473 54.384 54.000 -0.148 0.000 0.899 369 D CB 0.161 40.864 40.800 -0.162 0.000 0.902 369 D HN 0.460 nan 8.370 nan 0.000 0.530 370 L N 0.781 121.843 121.223 -0.268 0.000 2.439 370 L HA 0.178 4.496 4.340 -0.036 0.000 0.259 370 L C 1.021 177.730 176.870 -0.270 0.000 1.129 370 L CA -0.521 54.129 54.840 -0.316 0.000 0.803 370 L CB 0.978 42.774 42.059 -0.438 0.000 1.161 370 L HN -0.121 nan 8.230 nan 0.000 0.462 371 T N -1.255 113.145 114.554 -0.256 0.000 2.806 371 T HA 0.232 4.561 4.350 -0.036 0.000 0.290 371 T C 1.244 175.834 174.700 -0.184 0.000 0.966 371 T CA -0.800 61.196 62.100 -0.173 0.000 1.060 371 T CB 1.250 70.063 68.868 -0.091 0.000 0.927 371 T HN 0.378 nan 8.240 nan 0.000 0.485 372 L N 2.644 123.824 121.223 -0.072 0.000 2.255 372 L HA -0.333 3.985 4.340 -0.036 0.000 0.236 372 L C 2.833 179.711 176.870 0.014 0.000 1.129 372 L CA 2.803 57.638 54.840 -0.009 0.000 0.853 372 L CB -1.507 40.581 42.059 0.049 0.000 0.942 372 L HN 1.048 nan 8.230 nan 0.000 0.451 373 H N -2.133 116.916 119.070 -0.035 0.000 2.389 373 H HA -0.090 4.446 4.556 -0.034 0.000 0.299 373 H C 1.672 176.996 175.328 -0.007 0.000 1.081 373 H CA 1.409 57.449 56.048 -0.013 0.000 1.345 373 H CB -0.676 29.072 29.762 -0.023 0.000 1.393 373 H HN 0.405 nan 8.280 nan 0.000 0.520 374 D N 1.190 121.261 120.400 -0.548 0.000 2.117 374 D HA -0.130 4.488 4.640 -0.036 0.000 0.197 374 D C 2.377 178.565 176.300 -0.187 0.000 0.987 374 D CA 1.073 54.857 54.000 -0.360 0.000 0.829 374 D CB -0.174 40.367 40.800 -0.431 0.000 0.961 374 D HN 0.570 nan 8.370 nan 0.000 0.460 375 Q N 0.138 119.791 119.800 -0.245 0.000 2.079 375 Q HA -0.072 4.247 4.340 -0.036 0.000 0.200 375 Q C 2.405 178.459 176.000 0.090 0.000 0.974 375 Q CA 0.649 56.315 55.803 -0.227 0.000 0.840 375 Q CB 0.061 28.632 28.738 -0.277 0.000 0.898 375 Q HN 0.119 nan 8.270 nan 0.000 0.430 376 V N 0.289 120.258 119.914 0.091 0.000 2.295 376 V HA -0.301 3.797 4.120 -0.036 0.000 0.246 376 V C 2.091 178.292 176.094 0.177 0.000 1.049 376 V CA 2.283 64.668 62.300 0.142 0.000 1.024 376 V CB -0.584 31.317 31.823 0.130 0.000 0.648 376 V HN 0.424 nan 8.190 nan 0.000 0.447 377 H N 0.061 119.167 119.070 0.060 0.000 2.265 377 H HA -0.178 4.357 4.556 -0.036 0.000 0.295 377 H C 2.073 177.458 175.328 0.095 0.000 1.084 377 H CA 2.389 58.476 56.048 0.064 0.000 1.261 377 H CB -0.330 29.440 29.762 0.013 0.000 1.360 377 H HN 0.293 nan 8.280 nan 0.000 0.487 378 L N -0.469 120.836 121.223 0.138 0.000 2.012 378 L HA -0.207 4.112 4.340 -0.036 0.000 0.210 378 L C 2.719 179.692 176.870 0.171 0.000 1.073 378 L CA 1.347 56.259 54.840 0.120 0.000 0.748 378 L CB -0.648 41.529 42.059 0.196 0.000 0.891 378 L HN 0.307 nan 8.230 nan 0.000 0.431 379 L N -0.420 120.950 121.223 0.245 0.000 2.046 379 L HA -0.206 4.113 4.340 -0.036 0.000 0.208 379 L C 2.609 179.662 176.870 0.305 0.000 1.077 379 L CA 1.216 56.215 54.840 0.265 0.000 0.747 379 L CB -0.390 41.819 42.059 0.251 0.000 0.896 379 L HN 0.291 nan 8.230 nan 0.000 0.432 380 E N -1.048 119.297 120.200 0.242 0.000 2.160 380 E HA -0.273 4.056 4.350 -0.036 0.000 0.195 380 E C 2.239 179.098 176.600 0.431 0.000 0.991 380 E CA 1.355 57.931 56.400 0.294 0.000 0.810 380 E CB -0.067 29.736 29.700 0.171 0.000 0.742 380 E HN 0.535 nan 8.360 nan 0.000 0.466 381 C N -0.846 118.586 119.300 0.220 0.000 2.485 381 C HA 0.152 4.591 4.460 -0.036 0.000 0.277 381 C C 2.275 177.365 174.990 0.165 0.000 1.376 381 C CA 0.839 59.954 59.018 0.162 0.000 1.759 381 C CB -0.157 27.522 27.740 -0.101 0.000 1.970 381 C HN 0.466 nan 8.230 nan 0.000 0.509 382 A N -0.313 122.598 122.820 0.152 0.000 2.358 382 A HA 0.144 4.442 4.320 -0.036 0.000 0.223 382 A C 1.775 179.372 177.584 0.021 0.000 1.218 382 A CA 0.099 52.169 52.037 0.056 0.000 0.942 382 A CB -0.636 18.420 19.000 0.094 0.000 1.005 382 A HN 0.773 nan 8.150 nan 0.000 0.514 383 W N -0.113 121.229 121.300 0.070 0.000 2.292 383 W HA -0.259 4.379 4.660 -0.036 0.000 0.304 383 W C 1.077 177.611 176.519 0.024 0.000 1.228 383 W CA 1.604 58.981 57.345 0.054 0.000 1.241 383 W CB -0.967 28.519 29.460 0.043 0.000 1.142 383 W HN 0.332 nan 8.180 nan 0.000 0.520 384 L N 1.471 122.149 121.223 -0.909 0.000 2.307 384 L HA 0.094 4.412 4.340 -0.036 0.000 0.211 384 L C 2.488 179.148 176.870 -0.350 0.000 1.099 384 L CA 1.619 55.981 54.840 -0.798 0.000 0.816 384 L CB -0.609 40.631 42.059 -1.364 0.000 0.952 384 L HN -0.097 nan 8.230 nan 0.000 0.455 385 E N -0.041 119.996 120.200 -0.272 0.000 2.051 385 E HA -0.218 4.111 4.350 -0.036 0.000 0.192 385 E C 2.192 178.755 176.600 -0.061 0.000 0.991 385 E CA 1.844 58.171 56.400 -0.122 0.000 0.799 385 E CB -0.224 29.430 29.700 -0.076 0.000 0.748 385 E HN 0.524 nan 8.360 nan 0.000 0.449 386 I N 1.205 121.749 120.570 -0.043 0.000 2.163 386 I HA -0.302 3.847 4.170 -0.036 0.000 0.243 386 I C 2.452 178.543 176.117 -0.043 0.000 1.085 386 I CA 1.024 62.299 61.300 -0.042 0.000 1.347 386 I CB -0.291 37.713 38.000 0.007 0.000 1.044 386 I HN 0.130 nan 8.210 nan 0.000 0.408 387 L N -0.285 120.936 121.223 -0.004 0.000 2.012 387 L HA -0.280 4.038 4.340 -0.036 0.000 0.210 387 L C 2.667 179.534 176.870 -0.005 0.000 1.073 387 L CA 1.788 56.641 54.840 0.022 0.000 0.748 387 L CB -0.400 41.709 42.059 0.084 0.000 0.891 387 L HN 0.327 nan 8.230 nan 0.000 0.431 388 M N -1.163 118.416 119.600 -0.034 0.000 2.200 388 M HA -0.204 4.255 4.480 -0.036 0.000 0.265 388 M C 2.287 178.593 176.300 0.011 0.000 1.066 388 M CA 1.420 56.694 55.300 -0.042 0.000 1.127 388 M CB -0.086 32.476 32.600 -0.064 0.000 1.379 388 M HN 0.217 nan 8.290 nan 0.000 0.420 389 I N 0.075 120.683 120.570 0.064 0.000 2.226 389 I HA -0.202 3.946 4.170 -0.036 0.000 0.245 389 I C 2.260 178.557 176.117 0.300 0.000 1.100 389 I CA 1.603 63.023 61.300 0.200 0.000 1.374 389 I CB -0.621 37.487 38.000 0.180 0.000 1.057 389 I HN 0.321 nan 8.210 nan 0.000 0.413 390 G N 1.139 110.059 108.800 0.200 0.000 2.476 390 G HA2 -0.330 3.608 3.960 -0.036 0.000 0.218 390 G HA3 -0.330 3.608 3.960 -0.036 0.000 0.218 390 G C 1.596 176.564 174.900 0.113 0.000 1.164 390 G CA 0.999 46.230 45.100 0.219 0.000 0.768 390 G HN 0.373 nan 8.290 nan 0.000 0.560 391 L N 0.812 122.034 121.223 -0.001 0.000 1.989 391 L HA -0.086 4.233 4.340 -0.036 0.000 0.211 391 L C 2.989 179.774 176.870 -0.142 0.000 1.071 391 L CA 1.702 56.453 54.840 -0.149 0.000 0.749 391 L CB -0.744 41.151 42.059 -0.273 0.000 0.890 391 L HN 0.100 nan 8.230 nan 0.000 0.431 392 V N -0.677 119.212 119.914 -0.042 0.000 2.282 392 V HA -0.362 3.737 4.120 -0.036 0.000 0.249 392 V C 2.221 178.367 176.094 0.087 0.000 1.057 392 V CA 2.375 64.673 62.300 -0.003 0.000 1.032 392 V CB -1.083 30.781 31.823 0.068 0.000 0.645 392 V HN 0.769 nan 8.190 nan 0.000 0.447 393 W N 1.079 122.338 121.300 -0.067 0.000 2.335 393 W HA -0.205 4.467 4.660 0.020 0.000 0.311 393 W C 2.694 179.044 176.519 -0.280 0.000 1.213 393 W CA 1.824 58.996 57.345 -0.288 0.000 1.274 393 W CB -0.250 28.647 29.460 -0.938 0.000 1.148 393 W HN 0.182 nan 8.180 nan 0.000 0.498 394 R N 0.194 120.545 120.500 -0.248 0.000 2.096 394 R HA -0.149 4.170 4.340 -0.036 0.000 0.240 394 R C 2.043 178.153 176.300 -0.315 0.000 1.139 394 R CA 2.086 57.992 56.100 -0.323 0.000 0.952 394 R CB -0.923 29.248 30.300 -0.215 0.000 0.854 394 R HN 0.093 nan 8.270 nan 0.000 0.436 395 S N 0.638 116.188 115.700 -0.250 0.000 2.650 395 S HA 0.059 4.507 4.470 -0.036 0.000 0.219 395 S C 1.652 176.181 174.600 -0.119 0.000 0.960 395 S CA 0.079 58.172 58.200 -0.178 0.000 0.925 395 S CB 0.082 63.157 63.200 -0.209 0.000 0.775 395 S HN 0.168 nan 8.310 nan 0.000 0.525 396 M N 2.553 122.015 119.600 -0.231 0.000 2.151 396 M HA -0.217 4.242 4.480 -0.036 0.000 0.256 396 M C 2.043 178.242 176.300 -0.168 0.000 1.072 396 M CA 1.882 57.036 55.300 -0.243 0.000 1.090 396 M CB -0.992 31.285 32.600 -0.538 0.000 1.294 396 M HN 0.576 nan 8.290 nan 0.000 0.415 397 E N -1.224 118.870 120.200 -0.178 0.000 2.403 397 E HA -0.005 4.324 4.350 -0.036 0.000 0.188 397 E C -0.536 175.887 176.600 -0.295 0.000 1.056 397 E CA 0.098 56.375 56.400 -0.206 0.000 0.892 397 E CB -0.426 29.128 29.700 -0.243 0.000 1.049 397 E HN 0.536 nan 8.360 nan 0.000 0.465 398 H N 1.411 120.408 119.070 -0.120 0.000 2.541 398 H HA 0.295 4.829 4.556 -0.038 0.000 0.246 398 H C -2.562 172.730 175.328 -0.061 0.000 1.341 398 H CA -2.176 53.824 56.048 -0.081 0.000 1.469 398 H CB 0.948 30.662 29.762 -0.081 0.000 1.472 398 H HN 0.170 nan 8.280 nan 0.000 0.503 399 P HA 0.117 nan 4.420 nan 0.000 0.271 399 P C 1.077 178.396 177.300 0.032 0.000 1.226 399 P CA 0.686 63.788 63.100 0.002 0.000 0.765 399 P CB 1.040 32.726 31.700 -0.023 0.000 0.835 400 G N 1.854 110.678 108.800 0.041 0.000 2.179 400 G HA2 -0.258 3.680 3.960 -0.036 0.000 0.260 400 G HA3 -0.258 3.680 3.960 -0.036 0.000 0.260 400 G C 0.128 175.098 174.900 0.117 0.000 0.977 400 G CA 0.164 45.303 45.100 0.064 0.000 0.641 400 G HN 0.543 nan 8.290 nan 0.000 0.533 401 K N -1.023 119.451 120.400 0.123 0.000 2.378 401 K HA 0.881 5.180 4.320 -0.036 0.000 0.244 401 K C -0.536 176.104 176.600 0.067 0.000 1.039 401 K CA -0.890 55.491 56.287 0.156 0.000 0.863 401 K CB 1.839 34.416 32.500 0.129 0.000 1.326 401 K HN 0.074 nan 8.250 nan 0.000 0.460 402 L N 2.319 123.551 121.223 0.017 0.000 2.491 402 L HA 0.372 4.691 4.340 -0.036 0.000 0.267 402 L C -1.149 175.510 176.870 -0.353 0.000 0.971 402 L CA -0.528 54.125 54.840 -0.311 0.000 0.857 402 L CB 1.623 43.274 42.059 -0.681 0.000 1.226 402 L HN 0.443 nan 8.230 nan 0.000 0.408 403 L N 3.228 124.230 121.223 -0.368 0.000 2.404 403 L HA 0.220 4.539 4.340 -0.036 0.000 0.277 403 L C 0.574 177.275 176.870 -0.281 0.000 1.184 403 L CA 0.058 54.730 54.840 -0.281 0.000 1.013 403 L CB 0.012 41.861 42.059 -0.349 0.000 1.318 403 L HN 0.520 nan 8.230 nan 0.000 0.435 404 F N 2.934 122.807 119.950 -0.128 0.000 2.171 404 F HA 0.028 4.536 4.527 -0.031 0.000 0.300 404 F C 1.440 177.179 175.800 -0.102 0.000 1.090 404 F CA 0.955 58.896 58.000 -0.100 0.000 1.293 404 F CB -0.166 38.792 39.000 -0.071 0.000 1.013 404 F HN 0.521 nan 8.300 nan 0.000 0.486 405 A N -1.518 121.345 122.820 0.072 0.000 2.606 405 A HA 0.525 4.823 4.320 -0.036 0.000 0.293 405 A C -2.154 175.338 177.584 -0.154 0.000 1.082 405 A CA -1.147 50.833 52.037 -0.095 0.000 0.685 405 A CB 0.513 19.486 19.000 -0.045 0.000 1.284 405 A HN -0.169 nan 8.150 nan 0.000 0.408 406 P HA -0.102 nan 4.420 nan 0.000 0.223 406 P C 0.577 177.856 177.300 -0.035 0.000 1.144 406 P CA 1.630 64.599 63.100 -0.218 0.000 0.783 406 P CB 0.099 31.620 31.700 -0.298 0.000 0.771 407 N N -1.161 117.568 118.700 0.049 0.000 2.234 407 N HA 0.101 4.820 4.740 -0.036 0.000 0.227 407 N C -0.316 175.282 175.510 0.146 0.000 1.151 407 N CA -0.123 53.025 53.050 0.163 0.000 0.865 407 N CB 0.021 38.696 38.487 0.312 0.000 1.066 407 N HN 0.047 nan 8.380 nan 0.000 0.515 408 L N 0.913 122.204 121.223 0.112 0.000 2.489 408 L HA 0.492 4.810 4.340 -0.036 0.000 0.257 408 L C -1.722 175.252 176.870 0.173 0.000 1.215 408 L CA -0.646 54.282 54.840 0.147 0.000 0.915 408 L CB 1.050 43.193 42.059 0.140 0.000 1.146 408 L HN 0.084 nan 8.230 nan 0.000 0.494 409 L N 3.818 125.120 121.223 0.130 0.000 2.277 409 L HA 0.589 4.907 4.340 -0.036 0.000 0.284 409 L C -1.253 175.725 176.870 0.180 0.000 1.028 409 L CA 0.023 54.922 54.840 0.098 0.000 0.835 409 L CB 0.845 42.891 42.059 -0.021 0.000 1.215 409 L HN 0.410 nan 8.230 nan 0.000 0.425 410 L N 3.635 125.044 121.223 0.310 0.000 2.331 410 L HA 0.555 4.873 4.340 -0.036 0.000 0.275 410 L C -0.525 176.585 176.870 0.401 0.000 1.022 410 L CA -0.887 54.176 54.840 0.373 0.000 0.812 410 L CB 1.892 44.262 42.059 0.519 0.000 1.257 410 L HN 0.621 nan 8.230 nan 0.000 0.435 411 D N -0.065 120.455 120.400 0.199 0.000 2.506 411 D HA 0.267 4.885 4.640 -0.036 0.000 0.254 411 D C 0.850 176.906 176.300 -0.406 0.000 1.089 411 D CA -0.868 53.163 54.000 0.051 0.000 1.050 411 D CB 0.768 41.578 40.800 0.016 0.000 1.221 411 D HN 0.488 nan 8.370 nan 0.000 0.589 412 R N 0.050 120.190 120.500 -0.600 0.000 2.120 412 R HA -0.106 4.213 4.340 -0.036 0.000 0.234 412 R C 0.594 176.551 176.300 -0.573 0.000 1.123 412 R CA 1.017 56.526 56.100 -0.985 0.000 0.975 412 R CB -0.832 29.157 30.300 -0.518 0.000 0.866 412 R HN 0.259 nan 8.270 nan 0.000 0.446 413 N N 1.114 119.630 118.700 -0.307 0.000 2.585 413 N HA -0.097 4.622 4.740 -0.036 0.000 0.188 413 N C 0.412 175.824 175.510 -0.164 0.000 1.102 413 N CA 0.943 53.883 53.050 -0.185 0.000 0.920 413 N CB 0.147 38.573 38.487 -0.101 0.000 0.963 413 N HN 0.501 nan 8.380 nan 0.000 0.447 414 Q N -1.205 118.467 119.800 -0.212 0.000 2.211 414 Q HA 0.328 4.647 4.340 -0.036 0.000 0.231 414 Q C 0.874 176.752 176.000 -0.202 0.000 0.865 414 Q CA -0.198 55.511 55.803 -0.157 0.000 0.997 414 Q CB 0.782 29.473 28.738 -0.078 0.000 1.101 414 Q HN 0.273 nan 8.270 nan 0.000 0.468 415 G N 0.434 109.099 108.800 -0.224 0.000 2.958 415 G HA2 -0.060 3.879 3.960 -0.036 0.000 0.225 415 G HA3 -0.060 3.879 3.960 -0.036 0.000 0.225 415 G C 1.091 175.921 174.900 -0.116 0.000 1.036 415 G CA -0.215 44.805 45.100 -0.133 0.000 0.880 415 G HN 0.143 nan 8.290 nan 0.000 0.557 416 K N 0.883 121.208 120.400 -0.126 0.000 2.228 416 K HA -0.201 4.098 4.320 -0.036 0.000 0.205 416 K C 2.208 178.770 176.600 -0.063 0.000 1.045 416 K CA 1.969 58.204 56.287 -0.086 0.000 0.931 416 K CB -0.427 32.027 32.500 -0.075 0.000 0.727 416 K HN 0.476 nan 8.250 nan 0.000 0.458 417 C N -1.227 118.032 119.300 -0.068 0.000 2.563 417 C HA 0.291 4.730 4.460 -0.036 0.000 0.268 417 C C 0.786 175.746 174.990 -0.051 0.000 1.365 417 C CA -0.934 58.055 59.018 -0.049 0.000 1.754 417 C CB -0.520 27.197 27.740 -0.039 0.000 1.932 417 C HN -0.003 nan 8.230 nan 0.000 0.536 418 V N 2.433 122.306 119.914 -0.069 0.000 2.328 418 V HA 0.244 4.342 4.120 -0.036 0.000 0.278 418 V C -0.026 176.023 176.094 -0.074 0.000 1.021 418 V CA -0.149 62.112 62.300 -0.065 0.000 0.838 418 V CB 0.806 32.581 31.823 -0.080 0.000 0.999 418 V HN 0.403 nan 8.190 nan 0.000 0.447 419 E N 3.705 123.878 120.200 -0.045 0.000 2.752 419 E HA 0.234 4.563 4.350 -0.036 0.000 0.241 419 E C 1.278 177.760 176.600 -0.197 0.000 1.016 419 E CA 1.145 57.519 56.400 -0.043 0.000 0.952 419 E CB 0.096 29.821 29.700 0.042 0.000 0.921 419 E HN 1.060 nan 8.360 nan 0.000 0.515 420 G N 3.169 111.782 108.800 -0.313 0.000 2.232 420 G HA2 -0.337 3.602 3.960 -0.036 0.000 0.226 420 G HA3 -0.337 3.602 3.960 -0.036 0.000 0.226 420 G C 0.907 175.553 174.900 -0.424 0.000 0.996 420 G CA 0.271 44.911 45.100 -0.766 0.000 0.626 420 G HN 0.510 nan 8.290 nan 0.000 0.509 421 M N 0.293 119.766 119.600 -0.212 0.000 2.126 421 M HA -0.100 4.359 4.480 -0.036 0.000 0.259 421 M C 2.722 179.061 176.300 0.064 0.000 1.073 421 M CA 2.583 57.860 55.300 -0.038 0.000 1.103 421 M CB -0.588 32.023 32.600 0.017 0.000 1.284 421 M HN 0.193 nan 8.290 nan 0.000 0.420 422 V N 0.470 120.395 119.914 0.019 0.000 2.317 422 V HA -0.314 3.785 4.120 -0.036 0.000 0.251 422 V C 2.015 178.159 176.094 0.084 0.000 1.065 422 V CA 2.212 64.527 62.300 0.025 0.000 1.049 422 V CB -0.916 30.867 31.823 -0.066 0.000 0.651 422 V HN 0.465 nan 8.190 nan 0.000 0.450 423 E N -0.025 120.196 120.200 0.035 0.000 2.033 423 E HA -0.201 4.128 4.350 -0.036 0.000 0.199 423 E C 2.086 178.735 176.600 0.082 0.000 1.011 423 E CA 1.596 58.026 56.400 0.052 0.000 0.815 423 E CB -0.325 29.398 29.700 0.038 0.000 0.755 423 E HN 0.435 nan 8.360 nan 0.000 0.451 424 I N 0.069 120.679 120.570 0.066 0.000 2.361 424 I HA -0.224 3.925 4.170 -0.036 0.000 0.251 424 I C 2.171 178.344 176.117 0.093 0.000 1.133 424 I CA 1.234 62.572 61.300 0.062 0.000 1.413 424 I CB -0.917 37.100 38.000 0.028 0.000 1.073 424 I HN 0.127 nan 8.210 nan 0.000 0.424 425 F N 1.996 121.945 119.950 -0.002 0.000 2.146 425 F HA -0.216 4.291 4.527 -0.033 0.000 0.298 425 F C 2.266 178.060 175.800 -0.009 0.000 1.096 425 F CA 1.411 59.417 58.000 0.011 0.000 1.275 425 F CB 0.094 39.104 39.000 0.017 0.000 1.008 425 F HN 0.088 nan 8.300 nan 0.000 0.480 426 D N -0.073 120.481 120.400 0.257 0.000 2.224 426 D HA -0.145 4.473 4.640 -0.036 0.000 0.205 426 D C 2.234 178.578 176.300 0.073 0.000 0.965 426 D CA 1.210 55.297 54.000 0.146 0.000 0.852 426 D CB -0.210 40.642 40.800 0.087 0.000 0.947 426 D HN 0.364 nan 8.370 nan 0.000 0.494 427 M N -0.013 119.626 119.600 0.064 0.000 2.099 427 M HA -0.067 4.392 4.480 -0.036 0.000 0.262 427 M C 2.292 178.575 176.300 -0.028 0.000 1.067 427 M CA 0.998 56.316 55.300 0.031 0.000 1.124 427 M CB -0.220 32.424 32.600 0.073 0.000 1.353 427 M HN -0.050 nan 8.290 nan 0.000 0.410 428 L N 0.058 121.252 121.223 -0.049 0.000 2.079 428 L HA -0.223 4.095 4.340 -0.036 0.000 0.210 428 L C 2.385 179.178 176.870 -0.129 0.000 1.081 428 L CA 1.090 55.853 54.840 -0.128 0.000 0.752 428 L CB -0.719 41.212 42.059 -0.213 0.000 0.896 428 L HN 0.334 nan 8.230 nan 0.000 0.433 429 L N -0.469 120.726 121.223 -0.047 0.000 2.017 429 L HA -0.225 4.093 4.340 -0.036 0.000 0.208 429 L C 2.923 179.756 176.870 -0.061 0.000 1.073 429 L CA 1.251 56.081 54.840 -0.017 0.000 0.745 429 L CB -0.725 41.385 42.059 0.085 0.000 0.894 429 L HN 0.276 nan 8.230 nan 0.000 0.432 430 A N -0.366 122.417 122.820 -0.062 0.000 1.908 430 A HA -0.230 4.069 4.320 -0.036 0.000 0.218 430 A C 2.336 179.815 177.584 -0.174 0.000 1.181 430 A CA 2.492 54.473 52.037 -0.095 0.000 0.627 430 A CB -0.970 17.980 19.000 -0.083 0.000 0.818 430 A HN 0.420 nan 8.150 nan 0.000 0.445 431 T N -0.634 113.778 114.554 -0.237 0.000 2.708 431 T HA -0.140 4.188 4.350 -0.036 0.000 0.266 431 T C 2.244 176.610 174.700 -0.556 0.000 1.037 431 T CA 1.569 63.405 62.100 -0.439 0.000 1.146 431 T CB -0.452 68.154 68.868 -0.436 0.000 0.865 431 T HN 0.486 nan 8.240 nan 0.000 0.435 432 S N 0.934 116.435 115.700 -0.332 0.000 2.369 432 S HA -0.204 4.245 4.470 -0.036 0.000 0.225 432 S C 2.391 176.921 174.600 -0.117 0.000 1.043 432 S CA 1.937 60.025 58.200 -0.187 0.000 1.074 432 S CB -0.666 62.464 63.200 -0.116 0.000 0.962 432 S HN 0.530 nan 8.310 nan 0.000 0.433 433 S N 1.563 117.200 115.700 -0.105 0.000 2.359 433 S HA -0.137 4.312 4.470 -0.036 0.000 0.223 433 S C 2.018 176.592 174.600 -0.043 0.000 1.039 433 S CA 1.108 59.272 58.200 -0.060 0.000 1.042 433 S CB -0.530 62.636 63.200 -0.056 0.000 0.915 433 S HN 0.365 nan 8.310 nan 0.000 0.439 434 R N 0.577 121.017 120.500 -0.101 0.000 2.134 434 R HA -0.092 4.227 4.340 -0.036 0.000 0.248 434 R C 1.953 178.338 176.300 0.142 0.000 1.143 434 R CA 1.477 57.548 56.100 -0.049 0.000 0.957 434 R CB -1.240 28.957 30.300 -0.172 0.000 0.867 434 R HN 0.418 nan 8.270 nan 0.000 0.441 435 F N 0.362 120.324 119.950 0.020 0.000 2.146 435 F HA -0.021 4.511 4.527 0.009 0.000 0.298 435 F C 2.528 178.346 175.800 0.031 0.000 1.096 435 F CA 0.689 58.721 58.000 0.053 0.000 1.275 435 F CB -0.987 38.073 39.000 0.100 0.000 1.008 435 F HN 0.043 nan 8.300 nan 0.000 0.480 436 R N -0.393 120.220 120.500 0.189 0.000 2.094 436 R HA -0.242 4.076 4.340 -0.036 0.000 0.239 436 R C 2.149 178.488 176.300 0.065 0.000 1.137 436 R CA 1.941 58.087 56.100 0.077 0.000 0.943 436 R CB -0.285 30.027 30.300 0.020 0.000 0.850 436 R HN 0.046 nan 8.270 nan 0.000 0.433 437 M N -0.192 119.445 119.600 0.061 0.000 2.108 437 M HA -0.137 4.321 4.480 -0.036 0.000 0.261 437 M C 2.027 178.362 176.300 0.058 0.000 1.066 437 M CA 1.830 57.156 55.300 0.044 0.000 1.107 437 M CB -0.223 32.394 32.600 0.029 0.000 1.356 437 M HN 0.212 nan 8.290 nan 0.000 0.406 438 M N -1.239 118.420 119.600 0.098 0.000 2.556 438 M HA 0.064 4.522 4.480 -0.036 0.000 0.245 438 M C 0.422 176.768 176.300 0.076 0.000 1.128 438 M CA 0.020 55.374 55.300 0.089 0.000 1.069 438 M CB -0.193 32.484 32.600 0.127 0.000 1.469 438 M HN 0.285 nan 8.290 nan 0.000 0.494 439 N N 2.120 120.871 118.700 0.086 0.000 2.714 439 N HA -0.165 4.553 4.740 -0.036 0.000 0.253 439 N C -0.681 174.875 175.510 0.077 0.000 1.024 439 N CA 0.159 53.250 53.050 0.069 0.000 0.726 439 N CB -1.072 37.438 38.487 0.039 0.000 0.908 439 N HN 0.309 nan 8.380 nan 0.000 0.542 440 L N 0.299 121.578 121.223 0.092 0.000 2.558 440 L HA 0.008 4.327 4.340 -0.036 0.000 0.301 440 L C 0.581 177.534 176.870 0.139 0.000 1.267 440 L CA 1.136 55.996 54.840 0.033 0.000 0.854 440 L CB 0.448 42.416 42.059 -0.152 0.000 1.103 440 L HN 0.270 nan 8.230 nan 0.000 0.522 441 Q N 2.701 122.546 119.800 0.075 0.000 2.301 441 Q HA 0.312 4.631 4.340 -0.036 0.000 0.267 441 Q C 0.960 176.985 176.000 0.041 0.000 1.035 441 Q CA 0.103 55.983 55.803 0.128 0.000 0.856 441 Q CB 1.604 30.376 28.738 0.058 0.000 1.337 441 Q HN 0.910 nan 8.270 nan 0.000 0.450 442 G N 1.586 110.482 108.800 0.159 0.000 2.505 442 G HA2 -0.318 3.620 3.960 -0.036 0.000 0.220 442 G HA3 -0.318 3.620 3.960 -0.036 0.000 0.220 442 G C 0.849 175.692 174.900 -0.095 0.000 1.145 442 G CA 1.211 46.290 45.100 -0.034 0.000 0.761 442 G HN 0.545 nan 8.290 nan 0.000 0.571 443 E N 0.329 120.509 120.200 -0.033 0.000 2.216 443 E HA 0.078 4.407 4.350 -0.036 0.000 0.192 443 E C 2.359 178.909 176.600 -0.084 0.000 0.988 443 E CA 0.861 57.236 56.400 -0.041 0.000 0.834 443 E CB -0.061 29.639 29.700 0.001 0.000 0.772 443 E HN 0.607 nan 8.360 nan 0.000 0.479 444 E N 0.016 120.159 120.200 -0.095 0.000 2.028 444 E HA -0.122 4.206 4.350 -0.036 0.000 0.190 444 E C 1.662 178.135 176.600 -0.211 0.000 0.984 444 E CA 0.682 57.008 56.400 -0.122 0.000 0.800 444 E CB -0.239 29.401 29.700 -0.100 0.000 0.758 444 E HN 0.199 nan 8.360 nan 0.000 0.448 445 F N 2.219 121.878 119.950 -0.484 0.000 2.048 445 F HA -0.335 4.160 4.527 -0.054 0.000 0.296 445 F C 2.243 177.762 175.800 -0.470 0.000 1.109 445 F CA 2.119 59.710 58.000 -0.681 0.000 1.214 445 F CB -0.868 37.260 39.000 -1.454 0.000 0.963 445 F HN -0.037 nan 8.300 nan 0.000 0.491 446 V N -1.165 118.330 119.914 -0.699 0.000 2.392 446 V HA -0.309 3.790 4.120 -0.036 0.000 0.249 446 V C 2.462 178.330 176.094 -0.377 0.000 1.059 446 V CA 1.818 63.739 62.300 -0.631 0.000 1.051 446 V CB -2.041 29.615 31.823 -0.279 0.000 0.658 446 V HN 0.613 nan 8.190 nan 0.000 0.455 447 C N 0.236 119.384 119.300 -0.254 0.000 2.413 447 C HA -0.056 4.382 4.460 -0.036 0.000 0.276 447 C C 2.799 177.695 174.990 -0.157 0.000 1.236 447 C CA 1.426 60.353 59.018 -0.152 0.000 1.735 447 C CB -1.264 26.414 27.740 -0.102 0.000 2.031 447 C HN 0.631 nan 8.230 nan 0.000 0.474 448 L N 0.610 121.707 121.223 -0.210 0.000 2.013 448 L HA -0.234 4.085 4.340 -0.036 0.000 0.212 448 L C 2.634 179.410 176.870 -0.157 0.000 1.073 448 L CA 1.945 56.690 54.840 -0.159 0.000 0.753 448 L CB -0.787 41.172 42.059 -0.166 0.000 0.890 448 L HN 0.437 nan 8.230 nan 0.000 0.432 449 K N -0.085 120.135 120.400 -0.300 0.000 2.103 449 K HA -0.094 4.204 4.320 -0.036 0.000 0.204 449 K C 2.117 178.713 176.600 -0.006 0.000 1.052 449 K CA 1.361 57.499 56.287 -0.249 0.000 0.945 449 K CB 0.139 32.285 32.500 -0.590 0.000 0.722 449 K HN 0.189 nan 8.250 nan 0.000 0.443 450 S N 1.191 116.903 115.700 0.021 0.000 2.453 450 S HA -0.035 4.413 4.470 -0.036 0.000 0.231 450 S C 1.803 176.419 174.600 0.026 0.000 1.005 450 S CA 0.617 58.871 58.200 0.090 0.000 0.949 450 S CB -0.146 63.075 63.200 0.034 0.000 0.774 450 S HN 0.248 nan 8.310 nan 0.000 0.510 451 I N 1.853 122.418 120.570 -0.008 0.000 2.133 451 I HA -0.128 4.021 4.170 -0.036 0.000 0.238 451 I C 2.252 178.372 176.117 0.005 0.000 1.074 451 I CA 1.276 62.572 61.300 -0.007 0.000 1.342 451 I CB -0.826 37.167 38.000 -0.012 0.000 1.053 451 I HN 0.268 nan 8.210 nan 0.000 0.404 452 I N 0.797 121.374 120.570 0.010 0.000 2.185 452 I HA -0.349 3.799 4.170 -0.036 0.000 0.246 452 I C 2.667 178.812 176.117 0.047 0.000 1.088 452 I CA 1.446 62.758 61.300 0.020 0.000 1.347 452 I CB -0.408 37.603 38.000 0.019 0.000 1.041 452 I HN 0.265 nan 8.210 nan 0.000 0.415 453 L N 0.687 121.967 121.223 0.094 0.000 2.005 453 L HA -0.155 4.164 4.340 -0.036 0.000 0.207 453 L C 2.206 179.133 176.870 0.094 0.000 1.072 453 L CA 1.901 56.816 54.840 0.124 0.000 0.744 453 L CB -0.414 41.712 42.059 0.112 0.000 0.895 453 L HN 0.103 nan 8.230 nan 0.000 0.433 454 L N -0.325 120.933 121.223 0.058 0.000 2.313 454 L HA -0.035 4.283 4.340 -0.036 0.000 0.214 454 L C 2.037 178.881 176.870 -0.043 0.000 1.119 454 L CA 1.002 55.860 54.840 0.031 0.000 0.809 454 L CB -0.434 41.627 42.059 0.003 0.000 0.933 454 L HN 0.447 nan 8.230 nan 0.000 0.449 455 N N -1.186 117.483 118.700 -0.052 0.000 2.409 455 N HA -0.080 4.638 4.740 -0.036 0.000 0.174 455 N C 1.783 177.186 175.510 -0.178 0.000 1.037 455 N CA 0.749 53.725 53.050 -0.122 0.000 0.898 455 N CB 0.273 38.712 38.487 -0.081 0.000 1.010 455 N HN -0.040 nan 8.380 nan 0.000 0.445 456 S N -1.285 114.355 115.700 -0.100 0.000 2.402 456 S HA 0.063 4.511 4.470 -0.036 0.000 0.229 456 S C 1.475 175.989 174.600 -0.144 0.000 1.021 456 S CA 1.112 59.247 58.200 -0.108 0.000 0.974 456 S CB -0.210 62.962 63.200 -0.047 0.000 0.800 456 S HN 0.554 nan 8.310 nan 0.000 0.484 457 G N 0.378 109.111 108.800 -0.113 0.000 3.575 457 G HA2 0.237 4.176 3.960 -0.036 0.000 0.273 457 G HA3 0.237 4.176 3.960 -0.036 0.000 0.273 457 G C 0.973 175.883 174.900 0.018 0.000 1.053 457 G CA 0.013 45.065 45.100 -0.081 0.000 0.803 457 G HN 0.325 nan 8.290 nan 0.000 0.528 458 V N 0.171 119.992 119.914 -0.155 0.000 2.343 458 V HA -0.191 3.908 4.120 -0.036 0.000 0.247 458 V C 2.106 178.247 176.094 0.078 0.000 1.051 458 V CA 1.889 64.117 62.300 -0.120 0.000 1.036 458 V CB -0.400 31.264 31.823 -0.266 0.000 0.654 458 V HN 0.424 nan 8.190 nan 0.000 0.451 459 Y N 0.941 121.292 120.300 0.084 0.000 2.266 459 Y HA 0.255 4.784 4.550 -0.035 0.000 0.294 459 Y C 1.923 177.877 175.900 0.089 0.000 1.127 459 Y CA -0.070 58.078 58.100 0.080 0.000 1.140 459 Y CB -1.901 36.601 38.460 0.071 0.000 1.071 459 Y HN 0.142 nan 8.280 nan 0.000 0.525 464 S N 2.630 118.335 115.700 0.008 0.000 2.545 464 S HA 0.649 5.098 4.470 -0.036 0.000 0.259 464 S C -0.562 174.040 174.600 0.004 0.000 1.092 464 S CA 0.226 58.428 58.200 0.004 0.000 1.054 464 S CB 0.734 63.935 63.200 0.002 0.000 1.146 464 S HN 1.164 nan 8.310 nan 0.000 0.447 465 T N 3.788 118.343 114.554 0.002 0.000 0.541 465 T HA -0.156 4.172 4.350 -0.036 0.000 0.774 465 T C 0.923 175.624 174.700 0.003 0.000 0.992 465 T CA 0.411 62.511 62.100 0.001 0.000 4.077 465 T CB -0.653 68.214 68.868 -0.002 0.000 2.303 465 T HN 0.830 nan 8.240 nan 0.000 0.398 466 L N 1.735 122.959 121.223 0.001 0.000 2.556 466 L HA -0.136 4.183 4.340 -0.036 0.000 0.230 466 L C 2.597 179.467 176.870 0.001 0.000 1.163 466 L CA 1.175 56.017 54.840 0.003 0.000 0.819 466 L CB -0.230 41.831 42.059 0.002 0.000 0.939 466 L HN 0.474 nan 8.230 nan 0.000 0.452 467 K N -0.359 120.039 120.400 -0.002 0.000 2.031 467 K HA -0.063 4.236 4.320 -0.036 0.000 0.205 467 K C 2.241 178.837 176.600 -0.007 0.000 1.049 467 K CA 1.312 57.595 56.287 -0.007 0.000 0.939 467 K CB -0.061 32.438 32.500 -0.002 0.000 0.717 467 K HN 0.168 nan 8.250 nan 0.000 0.438 468 S N 1.460 117.162 115.700 0.004 0.000 2.368 468 S HA -0.036 4.412 4.470 -0.036 0.000 0.224 468 S C 2.088 176.694 174.600 0.011 0.000 1.029 468 S CA 0.824 59.026 58.200 0.003 0.000 0.988 468 S CB -0.118 63.089 63.200 0.011 0.000 0.838 468 S HN 0.174 nan 8.310 nan 0.000 0.462 469 L N 1.314 122.547 121.223 0.017 0.000 1.961 469 L HA -0.085 4.233 4.340 -0.036 0.000 0.210 469 L C 2.658 179.554 176.870 0.042 0.000 1.072 469 L CA 1.144 56.003 54.840 0.031 0.000 0.749 469 L CB -0.478 41.594 42.059 0.022 0.000 0.889 469 L HN 0.157 nan 8.230 nan 0.000 0.432 470 E N -0.101 120.116 120.200 0.028 0.000 2.265 470 E HA -0.254 4.074 4.350 -0.036 0.000 0.196 470 E C 1.922 178.548 176.600 0.043 0.000 0.996 470 E CA 0.848 57.269 56.400 0.035 0.000 0.832 470 E CB -0.059 29.650 29.700 0.015 0.000 0.756 470 E HN 0.358 nan 8.360 nan 0.000 0.491 471 E N 0.631 120.838 120.200 0.011 0.000 2.268 471 E HA -0.111 4.218 4.350 -0.036 0.000 0.195 471 E C 1.419 178.046 176.600 0.045 0.000 0.995 471 E CA 1.018 57.412 56.400 -0.011 0.000 0.836 471 E CB 0.163 29.826 29.700 -0.061 0.000 0.763 471 E HN 0.085 nan 8.360 nan 0.000 0.491 472 K N -0.708 119.739 120.400 0.077 0.000 2.334 472 K HA 0.055 4.354 4.320 -0.036 0.000 0.195 472 K C 1.073 177.833 176.600 0.268 0.000 1.045 472 K CA 0.786 57.146 56.287 0.121 0.000 1.004 472 K CB 0.327 32.930 32.500 0.173 0.000 0.837 472 K HN 0.062 nan 8.250 nan 0.000 0.510 473 D N 0.092 120.620 120.400 0.213 0.000 2.224 473 D HA -0.139 4.479 4.640 -0.036 0.000 0.205 473 D C 1.679 178.081 176.300 0.170 0.000 0.965 473 D CA 0.795 54.918 54.000 0.205 0.000 0.852 473 D CB 0.179 41.050 40.800 0.118 0.000 0.947 473 D HN 0.231 nan 8.370 nan 0.000 0.494 474 H N 1.062 120.156 119.070 0.040 0.000 2.307 474 H HA -0.066 4.471 4.556 -0.032 0.000 0.303 474 H C 2.126 177.441 175.328 -0.022 0.000 1.073 474 H CA 1.014 57.062 56.048 0.000 0.000 1.338 474 H CB -0.016 29.728 29.762 -0.031 0.000 1.389 474 H HN 0.168 nan 8.280 nan 0.000 0.503 475 I N 0.158 120.689 120.570 -0.066 0.000 2.614 475 I HA -0.180 3.969 4.170 -0.036 0.000 0.258 475 I C 1.180 177.177 176.117 -0.200 0.000 1.189 475 I CA 1.352 62.544 61.300 -0.180 0.000 1.462 475 I CB -1.125 36.779 38.000 -0.161 0.000 1.092 475 I HN 0.209 nan 8.210 nan 0.000 0.442 476 H N 1.123 120.178 119.070 -0.026 0.000 2.436 476 H HA 0.093 4.626 4.556 -0.037 0.000 0.294 476 H C 2.344 177.646 175.328 -0.044 0.000 1.048 476 H CA 1.269 57.312 56.048 -0.008 0.000 1.353 476 H CB 0.137 29.915 29.762 0.027 0.000 1.414 476 H HN 0.292 nan 8.280 nan 0.000 0.536 477 R N 0.146 120.658 120.500 0.021 0.000 2.075 477 R HA -0.126 4.192 4.340 -0.036 0.000 0.230 477 R C 2.297 178.548 176.300 -0.083 0.000 1.140 477 R CA 1.594 57.669 56.100 -0.042 0.000 0.928 477 R CB -0.656 29.588 30.300 -0.094 0.000 0.834 477 R HN 0.083 nan 8.270 nan 0.000 0.429 478 V N 1.927 121.731 119.914 -0.183 0.000 2.250 478 V HA -0.326 3.773 4.120 -0.036 0.000 0.253 478 V C 2.416 178.464 176.094 -0.077 0.000 1.065 478 V CA 2.080 64.286 62.300 -0.157 0.000 1.039 478 V CB -0.717 30.979 31.823 -0.212 0.000 0.647 478 V HN 0.310 nan 8.190 nan 0.000 0.446 479 L N -0.268 120.923 121.223 -0.053 0.000 2.042 479 L HA -0.217 4.101 4.340 -0.036 0.000 0.210 479 L C 2.496 179.372 176.870 0.011 0.000 1.076 479 L CA 1.811 56.646 54.840 -0.008 0.000 0.749 479 L CB -0.792 41.282 42.059 0.025 0.000 0.893 479 L HN 0.369 nan 8.230 nan 0.000 0.432 480 D N -0.004 120.408 120.400 0.020 0.000 2.123 480 D HA -0.194 4.424 4.640 -0.036 0.000 0.196 480 D C 2.192 178.492 176.300 -0.000 0.000 0.992 480 D CA 1.108 55.119 54.000 0.018 0.000 0.833 480 D CB -0.084 40.727 40.800 0.018 0.000 0.954 480 D HN 0.232 nan 8.370 nan 0.000 0.455 481 K N 0.379 120.768 120.400 -0.018 0.000 2.032 481 K HA -0.113 4.186 4.320 -0.036 0.000 0.209 481 K C 2.265 178.853 176.600 -0.021 0.000 1.048 481 K CA 0.735 57.005 56.287 -0.027 0.000 0.927 481 K CB -0.194 32.280 32.500 -0.044 0.000 0.712 481 K HN 0.257 nan 8.250 nan 0.000 0.441 482 I N 0.969 121.527 120.570 -0.020 0.000 2.286 482 I HA -0.227 3.922 4.170 -0.036 0.000 0.248 482 I C 2.097 178.212 176.117 -0.003 0.000 1.115 482 I CA 1.249 62.538 61.300 -0.017 0.000 1.392 482 I CB -1.127 36.859 38.000 -0.023 0.000 1.065 482 I HN 0.192 nan 8.210 nan 0.000 0.418 483 T N 0.577 115.135 114.554 0.006 0.000 2.622 483 T HA -0.184 4.145 4.350 -0.036 0.000 0.266 483 T C 1.512 176.227 174.700 0.025 0.000 1.047 483 T CA 1.670 63.781 62.100 0.019 0.000 1.159 483 T CB -0.426 68.457 68.868 0.025 0.000 0.863 483 T HN 0.275 nan 8.240 nan 0.000 0.422 484 D N 1.010 121.421 120.400 0.019 0.000 2.160 484 D HA -0.153 4.465 4.640 -0.036 0.000 0.189 484 D C 2.442 178.768 176.300 0.044 0.000 1.003 484 D CA 2.106 56.121 54.000 0.024 0.000 0.846 484 D CB -0.960 39.839 40.800 -0.001 0.000 0.949 484 D HN 0.502 nan 8.370 nan 0.000 0.446 485 T N -0.599 113.967 114.554 0.020 0.000 2.915 485 T HA -0.078 4.250 4.350 -0.036 0.000 0.269 485 T C 2.182 176.929 174.700 0.079 0.000 1.071 485 T CA 0.589 62.713 62.100 0.039 0.000 1.132 485 T CB -0.299 68.564 68.868 -0.009 0.000 0.878 485 T HN 0.096 nan 8.240 nan 0.000 0.479 486 L N -0.514 120.735 121.223 0.043 0.000 2.109 486 L HA 0.098 4.417 4.340 -0.036 0.000 0.207 486 L C 2.519 179.414 176.870 0.043 0.000 1.086 486 L CA 0.862 55.721 54.840 0.031 0.000 0.760 486 L CB -0.290 41.776 42.059 0.012 0.000 0.910 486 L HN 0.282 nan 8.230 nan 0.000 0.437 487 I N -0.860 119.745 120.570 0.058 0.000 2.353 487 I HA -0.295 3.853 4.170 -0.036 0.000 0.248 487 I C 2.456 178.610 176.117 0.063 0.000 1.119 487 I CA 1.254 62.586 61.300 0.054 0.000 1.417 487 I CB -0.304 37.730 38.000 0.057 0.000 1.078 487 I HN 0.249 nan 8.210 nan 0.000 0.421 488 H N 0.366 119.437 119.070 0.001 0.000 2.422 488 H HA -0.155 4.360 4.556 -0.067 0.000 0.298 488 H C 2.007 177.334 175.328 -0.002 0.000 1.098 488 H CA 1.811 57.859 56.048 -0.000 0.000 1.315 488 H CB -0.076 29.685 29.762 -0.002 0.000 1.382 488 H HN 0.276 nan 8.280 nan 0.000 0.523 489 L N -0.550 120.659 121.223 -0.024 0.000 2.072 489 L HA -0.113 4.206 4.340 -0.036 0.000 0.205 489 L C 2.552 179.371 176.870 -0.085 0.000 1.079 489 L CA 1.170 55.967 54.840 -0.073 0.000 0.752 489 L CB -0.297 41.767 42.059 0.009 0.000 0.906 489 L HN 0.394 nan 8.230 nan 0.000 0.436 490 M N -0.546 119.026 119.600 -0.048 0.000 2.175 490 M HA -0.138 4.320 4.480 -0.036 0.000 0.264 490 M C 2.510 178.776 176.300 -0.057 0.000 1.063 490 M CA 1.672 56.948 55.300 -0.040 0.000 1.119 490 M CB -0.517 32.073 32.600 -0.018 0.000 1.377 490 M HN 0.298 nan 8.290 nan 0.000 0.415 491 A N 0.581 123.356 122.820 -0.075 0.000 1.898 491 A HA -0.170 4.129 4.320 -0.036 0.000 0.216 491 A C 2.224 179.745 177.584 -0.105 0.000 1.181 491 A CA 1.701 53.691 52.037 -0.078 0.000 0.620 491 A CB -0.597 18.361 19.000 -0.070 0.000 0.819 491 A HN 0.429 nan 8.150 nan 0.000 0.442 492 K N -0.108 120.189 120.400 -0.173 0.000 2.148 492 K HA -0.005 4.294 4.320 -0.036 0.000 0.204 492 K C 1.761 178.306 176.600 -0.091 0.000 1.050 492 K CA 1.052 57.242 56.287 -0.163 0.000 0.942 492 K CB -0.265 32.084 32.500 -0.252 0.000 0.724 492 K HN 0.345 nan 8.250 nan 0.000 0.446 493 A N 0.659 123.434 122.820 -0.076 0.000 2.239 493 A HA 0.122 4.421 4.320 -0.036 0.000 0.209 493 A C 1.028 178.589 177.584 -0.037 0.000 1.171 493 A CA 0.867 52.877 52.037 -0.045 0.000 0.768 493 A CB -0.688 18.292 19.000 -0.034 0.000 0.790 493 A HN 0.540 nan 8.150 nan 0.000 0.478 494 G N -1.263 107.510 108.800 -0.044 0.000 2.256 494 G HA2 -0.168 3.771 3.960 -0.036 0.000 0.272 494 G HA3 -0.168 3.771 3.960 -0.036 0.000 0.272 494 G C -0.267 174.616 174.900 -0.030 0.000 1.076 494 G CA 0.267 45.346 45.100 -0.034 0.000 0.882 494 G HN 0.360 nan 8.290 nan 0.000 0.497 495 L N 0.444 121.647 121.223 -0.034 0.000 2.357 495 L HA 0.584 4.903 4.340 -0.036 0.000 0.273 495 L C 1.300 178.150 176.870 -0.033 0.000 1.080 495 L CA -0.131 54.689 54.840 -0.032 0.000 0.803 495 L CB 1.224 43.263 42.059 -0.034 0.000 1.174 495 L HN 0.168 nan 8.230 nan 0.000 0.443 496 T N 2.509 117.041 114.554 -0.037 0.000 2.926 496 T HA 0.059 4.388 4.350 -0.036 0.000 0.307 496 T C 1.551 176.222 174.700 -0.050 0.000 1.059 496 T CA -0.118 61.960 62.100 -0.038 0.000 1.122 496 T CB 0.410 69.253 68.868 -0.042 0.000 0.972 496 T HN 0.503 nan 8.240 nan 0.000 0.545 497 L N 2.261 123.467 121.223 -0.030 0.000 2.127 497 L HA -0.195 4.123 4.340 -0.036 0.000 0.211 497 L C 2.773 179.598 176.870 -0.075 0.000 1.089 497 L CA 1.604 56.436 54.840 -0.013 0.000 0.757 497 L CB -0.268 41.807 42.059 0.028 0.000 0.899 497 L HN 0.790 nan 8.230 nan 0.000 0.434 498 Q N -0.744 118.981 119.800 -0.125 0.000 2.224 498 Q HA -0.253 4.066 4.340 -0.036 0.000 0.203 498 Q C 2.049 177.786 176.000 -0.439 0.000 0.970 498 Q CA 1.452 57.057 55.803 -0.330 0.000 0.865 498 Q CB 0.145 28.800 28.738 -0.139 0.000 0.922 498 Q HN 0.605 nan 8.270 nan 0.000 0.445 499 Q N -0.721 118.947 119.800 -0.220 0.000 2.212 499 Q HA -0.103 4.215 4.340 -0.036 0.000 0.199 499 Q C 1.939 177.858 176.000 -0.134 0.000 0.950 499 Q CA 0.719 56.427 55.803 -0.157 0.000 0.863 499 Q CB 0.245 28.933 28.738 -0.084 0.000 0.944 499 Q HN 0.420 nan 8.270 nan 0.000 0.465 500 Q N -0.015 119.717 119.800 -0.113 0.000 2.002 500 Q HA -0.243 4.076 4.340 -0.036 0.000 0.204 500 Q C 1.999 177.992 176.000 -0.011 0.000 0.988 500 Q CA 1.983 57.759 55.803 -0.044 0.000 0.843 500 Q CB -0.295 28.439 28.738 -0.006 0.000 0.908 500 Q HN 0.644 nan 8.270 nan 0.000 0.420 501 H N -0.387 118.691 119.070 0.014 0.000 2.456 501 H HA -0.049 4.484 4.556 -0.038 0.000 0.296 501 H C 1.642 176.982 175.328 0.019 0.000 1.079 501 H CA 1.593 57.651 56.048 0.016 0.000 1.322 501 H CB -0.240 29.531 29.762 0.015 0.000 1.388 501 H HN 0.266 nan 8.280 nan 0.000 0.538 502 Q N 0.213 119.957 119.800 -0.094 0.000 2.049 502 Q HA -0.053 4.265 4.340 -0.036 0.000 0.198 502 Q C 2.469 178.483 176.000 0.025 0.000 0.971 502 Q CA 1.019 56.824 55.803 0.003 0.000 0.833 502 Q CB -0.037 28.651 28.738 -0.083 0.000 0.896 502 Q HN 0.463 nan 8.270 nan 0.000 0.434 503 R N 0.603 121.101 120.500 -0.003 0.000 2.080 503 R HA -0.196 4.122 4.340 -0.036 0.000 0.236 503 R C 2.321 178.646 176.300 0.042 0.000 1.137 503 R CA 1.304 57.416 56.100 0.019 0.000 0.943 503 R CB -0.429 29.873 30.300 0.003 0.000 0.846 503 R HN 0.194 nan 8.270 nan 0.000 0.431 504 L N 0.753 122.004 121.223 0.048 0.000 1.978 504 L HA -0.248 4.071 4.340 -0.036 0.000 0.218 504 L C 2.283 179.193 176.870 0.068 0.000 1.075 504 L CA 2.467 57.341 54.840 0.056 0.000 0.767 504 L CB -0.866 41.235 42.059 0.069 0.000 0.890 504 L HN 0.303 nan 8.230 nan 0.000 0.434 505 A N -1.243 121.627 122.820 0.084 0.000 1.865 505 A HA -0.322 3.977 4.320 -0.036 0.000 0.217 505 A C 2.160 179.794 177.584 0.083 0.000 1.191 505 A CA 2.147 54.235 52.037 0.085 0.000 0.623 505 A CB -0.795 18.264 19.000 0.098 0.000 0.826 505 A HN 0.692 nan 8.150 nan 0.000 0.444 506 Q N -0.373 119.475 119.800 0.080 0.000 2.096 506 Q HA -0.132 4.186 4.340 -0.036 0.000 0.204 506 Q C 2.112 178.178 176.000 0.110 0.000 0.982 506 Q CA 1.645 57.500 55.803 0.087 0.000 0.850 506 Q CB -0.407 28.376 28.738 0.075 0.000 0.901 506 Q HN 0.684 nan 8.270 nan 0.000 0.422 507 L N 0.084 121.368 121.223 0.102 0.000 2.012 507 L HA -0.226 4.093 4.340 -0.036 0.000 0.210 507 L C 2.223 179.165 176.870 0.121 0.000 1.073 507 L CA 1.115 56.024 54.840 0.116 0.000 0.748 507 L CB -0.389 41.705 42.059 0.058 0.000 0.891 507 L HN 0.290 nan 8.230 nan 0.000 0.431 508 L N -0.957 120.323 121.223 0.094 0.000 2.217 508 L HA -0.170 4.148 4.340 -0.036 0.000 0.211 508 L C 2.436 179.368 176.870 0.104 0.000 1.107 508 L CA 0.630 55.522 54.840 0.087 0.000 0.783 508 L CB -0.369 41.731 42.059 0.069 0.000 0.919 508 L HN 0.262 nan 8.230 nan 0.000 0.442 509 L N -0.209 121.084 121.223 0.117 0.000 2.083 509 L HA -0.227 4.092 4.340 -0.036 0.000 0.209 509 L C 2.557 179.570 176.870 0.238 0.000 1.083 509 L CA 0.909 55.837 54.840 0.147 0.000 0.752 509 L CB -0.439 41.705 42.059 0.141 0.000 0.899 509 L HN 0.258 nan 8.230 nan 0.000 0.433 510 I N -0.021 120.681 120.570 0.220 0.000 2.286 510 I HA -0.290 3.859 4.170 -0.036 0.000 0.248 510 I C 2.548 178.798 176.117 0.222 0.000 1.115 510 I CA 1.476 62.918 61.300 0.237 0.000 1.392 510 I CB -1.130 37.003 38.000 0.222 0.000 1.065 510 I HN 0.297 nan 8.210 nan 0.000 0.418 511 L N 1.027 122.352 121.223 0.169 0.000 2.129 511 L HA -0.241 4.077 4.340 -0.036 0.000 0.212 511 L C 2.683 179.603 176.870 0.084 0.000 1.087 511 L CA 1.980 56.890 54.840 0.116 0.000 0.757 511 L CB -0.940 41.168 42.059 0.081 0.000 0.896 511 L HN 0.394 nan 8.230 nan 0.000 0.434 512 S N -2.022 113.719 115.700 0.067 0.000 2.461 512 S HA -0.144 4.305 4.470 -0.036 0.000 0.228 512 S C 1.624 176.184 174.600 -0.067 0.000 1.005 512 S CA 0.552 58.745 58.200 -0.012 0.000 0.942 512 S CB -0.469 62.696 63.200 -0.059 0.000 0.776 512 S HN 0.486 nan 8.310 nan 0.000 0.514 513 H N 1.142 120.233 119.070 0.036 0.000 2.428 513 H HA 0.220 4.753 4.556 -0.038 0.000 0.296 513 H C 1.866 177.236 175.328 0.069 0.000 1.062 513 H CA 1.339 57.411 56.048 0.040 0.000 1.350 513 H CB -0.096 29.669 29.762 0.005 0.000 1.403 513 H HN 0.277 nan 8.280 nan 0.000 0.533 514 I N 0.475 121.136 120.570 0.152 0.000 2.252 514 I HA -0.189 3.959 4.170 -0.036 0.000 0.245 514 I C 2.452 178.601 176.117 0.052 0.000 1.102 514 I CA 1.001 62.352 61.300 0.085 0.000 1.385 514 I CB -0.601 37.443 38.000 0.073 0.000 1.064 514 I HN 0.173 nan 8.210 nan 0.000 0.414 515 R N 0.746 121.277 120.500 0.052 0.000 2.080 515 R HA -0.251 4.068 4.340 -0.036 0.000 0.236 515 R C 2.481 178.810 176.300 0.048 0.000 1.137 515 R CA 1.980 58.097 56.100 0.029 0.000 0.943 515 R CB -0.985 29.329 30.300 0.024 0.000 0.846 515 R HN 0.357 nan 8.270 nan 0.000 0.431 516 H N -0.221 118.833 119.070 -0.027 0.000 2.353 516 H HA -0.144 4.390 4.556 -0.037 0.000 0.298 516 H C 1.810 177.139 175.328 0.001 0.000 1.103 516 H CA 2.653 58.691 56.048 -0.017 0.000 1.293 516 H CB -0.060 29.686 29.762 -0.027 0.000 1.372 516 H HN 0.150 nan 8.280 nan 0.000 0.501 517 M N -0.561 119.075 119.600 0.061 0.000 2.115 517 M HA -0.242 4.217 4.480 -0.036 0.000 0.258 517 M C 2.659 178.915 176.300 -0.073 0.000 1.071 517 M CA 2.013 57.308 55.300 -0.007 0.000 1.100 517 M CB -1.328 31.276 32.600 0.006 0.000 1.292 517 M HN 0.460 nan 8.290 nan 0.000 0.415 518 S N 0.905 116.552 115.700 -0.088 0.000 2.359 518 S HA -0.178 4.271 4.470 -0.036 0.000 0.224 518 S C 1.705 176.224 174.600 -0.135 0.000 1.035 518 S CA 1.826 59.932 58.200 -0.157 0.000 1.018 518 S CB -0.380 62.702 63.200 -0.197 0.000 0.876 518 S HN 0.419 nan 8.310 nan 0.000 0.448 519 N N 1.613 120.256 118.700 -0.095 0.000 2.084 519 N HA -0.028 4.690 4.740 -0.036 0.000 0.190 519 N C 1.814 177.268 175.510 -0.093 0.000 1.030 519 N CA 1.335 54.341 53.050 -0.072 0.000 0.849 519 N CB -0.416 38.032 38.487 -0.065 0.000 1.012 519 N HN 0.544 nan 8.380 nan 0.000 0.423 520 K N 0.219 120.531 120.400 -0.145 0.000 2.026 520 K HA -0.039 4.259 4.320 -0.036 0.000 0.208 520 K C 2.094 178.735 176.600 0.068 0.000 1.048 520 K CA 1.209 57.451 56.287 -0.075 0.000 0.929 520 K CB -0.564 31.873 32.500 -0.105 0.000 0.713 520 K HN 0.221 nan 8.250 nan 0.000 0.439 521 G N 1.746 110.566 108.800 0.033 0.000 2.513 521 G HA2 -0.283 3.656 3.960 -0.036 0.000 0.219 521 G HA3 -0.283 3.656 3.960 -0.036 0.000 0.219 521 G C 1.489 176.417 174.900 0.048 0.000 1.160 521 G CA 0.913 46.044 45.100 0.051 0.000 0.767 521 G HN 0.113 nan 8.290 nan 0.000 0.571 522 M N 0.245 119.828 119.600 -0.029 0.000 2.117 522 M HA -0.020 4.439 4.480 -0.036 0.000 0.262 522 M C 2.283 178.620 176.300 0.061 0.000 1.065 522 M CA 1.342 56.638 55.300 -0.007 0.000 1.114 522 M CB -1.062 31.497 32.600 -0.067 0.000 1.361 522 M HN 0.463 nan 8.290 nan 0.000 0.408 523 E N -0.187 120.015 120.200 0.003 0.000 2.033 523 E HA -0.242 4.087 4.350 -0.036 0.000 0.199 523 E C 2.014 178.598 176.600 -0.027 0.000 1.011 523 E CA 1.499 57.869 56.400 -0.051 0.000 0.815 523 E CB -0.029 29.558 29.700 -0.189 0.000 0.755 523 E HN 0.526 nan 8.360 nan 0.000 0.451 524 H N -0.282 118.825 119.070 0.062 0.000 2.353 524 H HA -0.134 4.400 4.556 -0.036 0.000 0.300 524 H C 2.306 177.682 175.328 0.080 0.000 1.090 524 H CA 1.208 57.293 56.048 0.061 0.000 1.327 524 H CB -0.228 29.555 29.762 0.035 0.000 1.383 524 H HN 0.208 nan 8.280 nan 0.000 0.508 525 L N 0.448 121.796 121.223 0.208 0.000 2.187 525 L HA -0.218 4.101 4.340 -0.036 0.000 0.213 525 L C 2.261 179.244 176.870 0.190 0.000 1.100 525 L CA 1.377 56.324 54.840 0.179 0.000 0.765 525 L CB -0.757 41.419 42.059 0.194 0.000 0.904 525 L HN 0.186 nan 8.230 nan 0.000 0.437 526 Y N -1.612 118.724 120.300 0.060 0.000 2.206 526 Y HA -0.195 4.334 4.550 -0.036 0.000 0.292 526 Y C 2.903 178.824 175.900 0.035 0.000 1.123 526 Y CA 1.583 59.710 58.100 0.046 0.000 1.142 526 Y CB -0.052 38.429 38.460 0.035 0.000 1.006 526 Y HN 0.237 nan 8.280 nan 0.000 0.518 527 S N -0.128 115.640 115.700 0.113 0.000 2.365 527 S HA -0.239 4.209 4.470 -0.036 0.000 0.225 527 S C 1.975 176.576 174.600 0.001 0.000 1.039 527 S CA 1.814 60.039 58.200 0.041 0.000 1.033 527 S CB -0.302 62.941 63.200 0.073 0.000 0.887 527 S HN 0.401 nan 8.310 nan 0.000 0.447 528 M N 1.791 121.411 119.600 0.033 0.000 2.065 528 M HA -0.042 4.416 4.480 -0.036 0.000 0.259 528 M C 2.168 178.447 176.300 -0.036 0.000 1.069 528 M CA 1.698 57.005 55.300 0.013 0.000 1.110 528 M CB -1.647 30.975 32.600 0.037 0.000 1.328 528 M HN 0.410 nan 8.290 nan 0.000 0.405 529 K N -0.082 120.277 120.400 -0.069 0.000 2.034 529 K HA -0.205 4.093 4.320 -0.036 0.000 0.214 529 K C 2.005 178.514 176.600 -0.152 0.000 1.051 529 K CA 2.245 58.462 56.287 -0.117 0.000 0.931 529 K CB -0.183 32.212 32.500 -0.174 0.000 0.715 529 K HN 0.411 nan 8.250 nan 0.000 0.446 530 C N 0.918 120.082 119.300 -0.228 0.000 2.446 530 C HA 0.051 4.489 4.460 -0.036 0.000 0.279 530 C C 2.231 177.165 174.990 -0.094 0.000 1.366 530 C CA 0.360 59.267 59.018 -0.186 0.000 1.763 530 C CB -0.537 27.060 27.740 -0.238 0.000 1.929 530 C HN 0.469 nan 8.230 nan 0.000 0.509 531 K N 0.744 121.103 120.400 -0.069 0.000 2.504 531 K HA -0.005 4.294 4.320 -0.036 0.000 0.195 531 K C 0.254 176.836 176.600 -0.031 0.000 1.036 531 K CA 0.290 56.557 56.287 -0.034 0.000 0.984 531 K CB -0.217 32.273 32.500 -0.015 0.000 0.788 531 K HN 0.404 nan 8.250 nan 0.000 0.488 532 N N -0.280 118.394 118.700 -0.043 0.000 2.735 532 N HA -0.165 4.553 4.740 -0.036 0.000 0.248 532 N C 0.448 175.946 175.510 -0.020 0.000 1.083 532 N CA 0.511 53.541 53.050 -0.033 0.000 0.703 532 N CB -1.369 37.101 38.487 -0.029 0.000 1.005 532 N HN -0.034 nan 8.380 nan 0.000 0.550 533 V N -1.984 117.920 119.914 -0.016 0.000 2.379 533 V HA -0.007 4.091 4.120 -0.036 0.000 0.245 533 V C 1.195 177.285 176.094 -0.006 0.000 1.044 533 V CA 1.615 63.911 62.300 -0.007 0.000 1.036 533 V CB 0.003 31.825 31.823 -0.002 0.000 0.664 533 V HN 0.295 nan 8.190 nan 0.000 0.453 534 V N 1.107 121.016 119.914 -0.007 0.000 2.876 534 V HA 0.543 4.641 4.120 -0.036 0.000 0.312 534 V C -2.594 173.496 176.094 -0.008 0.000 1.085 534 V CA -1.952 60.346 62.300 -0.004 0.000 0.945 534 V CB 2.455 34.278 31.823 -0.000 0.000 1.017 534 V HN 0.309 nan 8.190 nan 0.000 0.428 535 P HA 0.376 nan 4.420 nan 0.000 0.284 535 P C -0.861 176.433 177.300 -0.010 0.000 1.343 535 P CA -0.238 62.856 63.100 -0.010 0.000 0.826 535 P CB 0.683 32.378 31.700 -0.008 0.000 0.956 536 L N 2.376 123.591 121.223 -0.013 0.000 2.417 536 L HA 0.222 4.540 4.340 -0.036 0.000 0.268 536 L C 1.324 178.180 176.870 -0.024 0.000 1.158 536 L CA 0.144 54.974 54.840 -0.017 0.000 0.819 536 L CB 0.527 42.575 42.059 -0.018 0.000 1.112 536 L HN 0.422 nan 8.230 nan 0.000 0.458 537 S N -0.092 115.589 115.700 -0.033 0.000 2.585 537 S HA 0.063 4.512 4.470 -0.036 0.000 0.273 537 S C 0.722 175.293 174.600 -0.047 0.000 1.339 537 S CA -0.232 57.945 58.200 -0.037 0.000 1.028 537 S CB 0.728 63.902 63.200 -0.044 0.000 0.906 537 S HN 0.683 nan 8.310 nan 0.000 0.528 538 D N 1.648 122.025 120.400 -0.039 0.000 2.116 538 D HA -0.223 4.396 4.640 -0.036 0.000 0.193 538 D C 1.710 177.975 176.300 -0.058 0.000 0.998 538 D CA 1.321 55.298 54.000 -0.038 0.000 0.836 538 D CB -0.528 40.255 40.800 -0.027 0.000 0.951 538 D HN 0.421 nan 8.370 nan 0.000 0.449 539 L N -0.355 120.823 121.223 -0.075 0.000 2.042 539 L HA -0.087 4.232 4.340 -0.036 0.000 0.210 539 L C 1.989 178.747 176.870 -0.188 0.000 1.076 539 L CA 1.464 56.236 54.840 -0.114 0.000 0.749 539 L CB -0.468 41.523 42.059 -0.113 0.000 0.893 539 L HN 0.099 nan 8.230 nan 0.000 0.432 540 L N -0.859 120.252 121.223 -0.187 0.000 2.291 540 L HA -0.088 4.231 4.340 -0.036 0.000 0.214 540 L C 2.284 179.051 176.870 -0.171 0.000 1.120 540 L CA 1.221 55.903 54.840 -0.262 0.000 0.799 540 L CB -0.997 40.956 42.059 -0.176 0.000 0.925 540 L HN 0.305 nan 8.230 nan 0.000 0.446 541 L N -0.203 120.964 121.223 -0.092 0.000 2.046 541 L HA -0.177 4.141 4.340 -0.036 0.000 0.208 541 L C 2.428 179.288 176.870 -0.017 0.000 1.077 541 L CA 1.592 56.412 54.840 -0.033 0.000 0.747 541 L CB -0.855 41.193 42.059 -0.019 0.000 0.896 541 L HN 0.380 nan 8.230 nan 0.000 0.432 542 E N -1.807 118.361 120.200 -0.054 0.000 2.230 542 E HA -0.113 4.215 4.350 -0.036 0.000 0.192 542 E C 2.198 178.773 176.600 -0.042 0.000 0.987 542 E CA 0.313 56.697 56.400 -0.026 0.000 0.841 542 E CB 0.063 29.744 29.700 -0.033 0.000 0.783 542 E HN 0.307 nan 8.360 nan 0.000 0.481 543 M N 0.525 120.014 119.600 -0.185 0.000 2.099 543 M HA -0.101 4.358 4.480 -0.036 0.000 0.262 543 M C 2.338 178.669 176.300 0.051 0.000 1.067 543 M CA 1.307 56.421 55.300 -0.311 0.000 1.124 543 M CB -0.699 31.203 32.600 -1.164 0.000 1.353 543 M HN 0.179 nan 8.290 nan 0.000 0.410 544 L N 0.033 121.297 121.223 0.069 0.000 1.994 544 L HA -0.236 4.082 4.340 -0.036 0.000 0.208 544 L C 1.767 178.764 176.870 0.212 0.000 1.071 544 L CA 1.312 56.282 54.840 0.217 0.000 0.745 544 L CB -0.747 41.460 42.059 0.247 0.000 0.892 544 L HN 0.227 nan 8.230 nan 0.000 0.431 545 D N -0.196 120.306 120.400 0.170 0.000 2.389 545 D HA -0.123 4.495 4.640 -0.036 0.000 0.221 545 D C 1.862 178.243 176.300 0.136 0.000 0.974 545 D CA 0.974 55.066 54.000 0.153 0.000 0.923 545 D CB 0.064 40.936 40.800 0.121 0.000 0.892 545 D HN 0.338 nan 8.370 nan 0.000 0.518 546 A N -0.803 122.128 122.820 0.185 0.000 2.072 546 A HA -0.064 4.234 4.320 -0.036 0.000 0.216 546 A C 1.472 179.175 177.584 0.198 0.000 1.156 546 A CA 0.562 52.715 52.037 0.195 0.000 0.701 546 A CB -0.286 18.858 19.000 0.239 0.000 0.816 546 A HN 0.365 nan 8.150 nan 0.000 0.458 547 H N -1.649 117.452 119.070 0.052 0.000 2.517 547 H HA 0.228 4.762 4.556 -0.037 0.000 0.282 547 H C 0.383 175.658 175.328 -0.089 0.000 1.023 547 H CA 0.116 56.163 56.048 -0.002 0.000 1.169 547 H CB 0.513 30.289 29.762 0.023 0.000 1.454 547 H HN 0.240 nan 8.280 nan 0.000 0.556 548 R N 0.501 121.001 120.500 -0.000 0.000 2.616 548 R HA 0.229 4.547 4.340 -0.036 0.000 0.427 548 R C -1.279 175.007 176.300 -0.023 0.000 1.030 548 R CA -0.119 55.922 56.100 -0.098 0.000 1.133 548 R CB 0.654 30.807 30.300 -0.246 0.000 1.444 548 R HN 0.052 nan 8.270 nan 0.000 0.578 549 L N 0.000 121.227 121.223 0.007 0.000 2.949 549 L HA 0.000 4.319 4.340 -0.036 0.000 0.249 549 L CA 0.000 54.854 54.840 0.024 0.000 0.813 549 L CB 0.000 42.082 42.059 0.038 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502