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 1qku_1_A DATA FIRST_RESID 301 DATA SEQUENCE SKKNSLALSL TADQMVSALL DAEPPILYSE YDPTRPFSEA SMMGLLTNLA DATA SEQUENCE DRELVHMINW AKRVPGFVDL TLHDQVHLLE CAWLEILMIG LVWRSMEHPG DATA SEQUENCE KLLFAPNLLL DRNQGKCVEG MVEIFDMLLA TSSRFRMMNL QGEEFVCLKS DATA SEQUENCE IILLNSGVYT FLSSTLKSLE EKDHIHRVLD KITDTLIHLM AKAGLTLQQQ DATA SEQUENCE HQRLAQLLLI LSHIRHMSNK GMEHLYSMKC KNVVPLYDLL LEMLDAHRLH 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 301 S HA 0.000 nan 4.470 nan 0.000 0.327 301 S C 0.000 174.593 174.600 -0.012 0.000 1.055 301 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 301 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 302 K N 1.474 121.874 120.400 0.000 0.000 2.294 302 K HA 0.706 5.026 4.320 -0.000 0.000 0.288 302 K C 0.606 177.206 176.600 0.000 0.000 1.072 302 K CA 0.402 56.694 56.287 0.007 0.000 0.960 302 K CB -1.011 31.509 32.500 0.034 0.000 1.043 302 K HN 1.489 nan 8.250 nan 0.000 0.455 303 K N 1.957 122.338 120.400 -0.032 0.000 2.181 303 K HA 0.250 4.570 4.320 -0.000 0.000 0.239 303 K C 0.184 176.781 176.600 -0.005 0.000 1.073 303 K CA 0.558 56.821 56.287 -0.041 0.000 0.839 303 K CB 0.018 32.462 32.500 -0.093 0.000 1.116 303 K HN 0.937 nan 8.250 nan 0.000 0.518 304 N N 0.344 119.040 118.700 -0.007 0.000 2.577 304 N HA 0.229 4.969 4.740 -0.000 0.000 0.275 304 N C -0.451 175.069 175.510 0.015 0.000 1.091 304 N CA -0.539 52.525 53.050 0.023 0.000 0.843 304 N CB 1.713 40.211 38.487 0.018 0.000 1.295 304 N HN 0.574 nan 8.380 nan 0.000 0.530 305 S N 1.272 116.998 115.700 0.044 0.000 2.232 305 S HA 0.384 4.854 4.470 -0.000 0.000 0.240 305 S C 1.001 175.620 174.600 0.031 0.000 1.224 305 S CA -0.370 57.849 58.200 0.032 0.000 1.019 305 S CB 0.338 63.576 63.200 0.064 0.000 1.039 305 S HN 0.540 nan 8.310 nan 0.000 0.439 306 L N -0.022 121.219 121.223 0.031 0.000 2.467 306 L HA 0.326 4.666 4.340 -0.000 0.000 0.213 306 L C 2.552 179.433 176.870 0.018 0.000 1.053 306 L CA 1.051 55.901 54.840 0.017 0.000 0.847 306 L CB -0.870 41.193 42.059 0.007 0.000 1.075 306 L HN 0.766 nan 8.230 nan 0.000 0.479 307 A N 0.963 123.800 122.820 0.029 0.000 1.881 307 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 307 A C 2.052 179.637 177.584 0.000 0.000 1.215 307 A CA 2.331 54.376 52.037 0.012 0.000 0.648 307 A CB -1.226 17.784 19.000 0.018 0.000 0.832 307 A HN 0.471 nan 8.150 nan 0.000 0.455 308 L N 0.314 121.545 121.223 0.014 0.000 2.263 308 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 308 L C 2.859 179.731 176.870 0.004 0.000 1.111 308 L CA 1.582 56.425 54.840 0.005 0.000 0.773 308 L CB -0.404 41.670 42.059 0.026 0.000 0.906 308 L HN 0.717 nan 8.230 nan 0.000 0.439 309 S N -1.008 114.695 115.700 0.005 0.000 2.441 309 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 309 S C 0.932 175.529 174.600 -0.006 0.000 1.043 309 S CA -0.415 57.787 58.200 0.002 0.000 0.948 309 S CB -0.456 62.747 63.200 0.004 0.000 0.810 309 S HN 0.181 nan 8.310 nan 0.000 0.504 310 L N 3.420 124.637 121.223 -0.010 0.000 2.714 310 L HA -0.022 4.318 4.340 -0.000 0.000 0.301 310 L C 1.069 177.922 176.870 -0.027 0.000 1.248 310 L CA 0.368 55.196 54.840 -0.020 0.000 0.885 310 L CB -0.237 41.807 42.059 -0.025 0.000 1.143 310 L HN 0.485 nan 8.230 nan 0.000 0.500 311 T N 0.119 114.652 114.554 -0.035 0.000 2.899 311 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 311 T C 1.239 175.886 174.700 -0.088 0.000 1.033 311 T CA -0.346 61.725 62.100 -0.049 0.000 1.084 311 T CB 1.522 70.362 68.868 -0.046 0.000 0.979 311 T HN 0.667 nan 8.240 nan 0.000 0.532 312 A N 1.656 124.397 122.820 -0.131 0.000 2.032 312 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 312 A C 2.003 179.436 177.584 -0.253 0.000 1.165 312 A CA 1.820 53.729 52.037 -0.213 0.000 0.645 312 A CB -0.775 18.008 19.000 -0.363 0.000 0.807 312 A HN 0.935 nan 8.150 nan 0.000 0.453 313 D N -0.711 119.548 120.400 -0.234 0.000 2.149 313 D HA -0.098 4.542 4.640 -0.000 0.000 0.206 313 D C 2.180 178.426 176.300 -0.091 0.000 0.967 313 D CA 1.263 55.164 54.000 -0.166 0.000 0.848 313 D CB -0.502 40.224 40.800 -0.123 0.000 0.998 313 D HN 0.620 nan 8.370 nan 0.000 0.474 314 Q N 0.224 119.982 119.800 -0.070 0.000 2.112 314 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 314 Q C 2.155 178.128 176.000 -0.045 0.000 0.987 314 Q CA 1.283 57.059 55.803 -0.044 0.000 0.858 314 Q CB -0.231 28.486 28.738 -0.035 0.000 0.905 314 Q HN 0.143 nan 8.270 nan 0.000 0.420 315 M N 0.601 120.167 119.600 -0.056 0.000 2.089 315 M HA -0.201 4.279 4.480 -0.000 0.000 0.257 315 M C 1.853 178.125 176.300 -0.047 0.000 1.071 315 M CA 1.678 56.947 55.300 -0.052 0.000 1.096 315 M CB -0.548 32.016 32.600 -0.061 0.000 1.330 315 M HN 0.042 nan 8.290 nan 0.000 0.403 316 V N 0.237 120.119 119.914 -0.054 0.000 2.216 316 V HA -0.275 3.845 4.120 -0.000 0.000 0.242 316 V C 2.349 178.430 176.094 -0.021 0.000 1.042 316 V CA 2.351 64.627 62.300 -0.041 0.000 0.991 316 V CB -1.618 30.177 31.823 -0.046 0.000 0.633 316 V HN 0.753 nan 8.190 nan 0.000 0.449 317 S N 0.974 116.663 115.700 -0.019 0.000 2.484 317 S HA -0.195 4.275 4.470 -0.000 0.000 0.250 317 S C 1.840 176.440 174.600 0.000 0.000 0.995 317 S CA 1.409 59.607 58.200 -0.004 0.000 0.967 317 S CB -0.660 62.536 63.200 -0.006 0.000 0.752 317 S HN 0.637 nan 8.310 nan 0.000 0.517 318 A N 2.400 125.214 122.820 -0.010 0.000 1.835 318 A HA 0.283 4.603 4.320 -0.000 0.000 0.213 318 A C 2.241 179.825 177.584 0.000 0.000 1.210 318 A CA 1.065 53.095 52.037 -0.011 0.000 0.605 318 A CB -0.824 18.161 19.000 -0.026 0.000 0.860 318 A HN 0.484 nan 8.150 nan 0.000 0.447 319 L N -0.847 120.375 121.223 -0.001 0.000 2.131 319 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 319 L C 2.519 179.434 176.870 0.074 0.000 1.092 319 L CA 0.818 55.680 54.840 0.036 0.000 0.759 319 L CB -0.555 41.513 42.059 0.015 0.000 0.903 319 L HN 0.362 nan 8.230 nan 0.000 0.435 320 L N 0.060 121.307 121.223 0.040 0.000 2.072 320 L HA -0.193 4.147 4.340 -0.000 0.000 0.205 320 L C 2.214 179.122 176.870 0.064 0.000 1.079 320 L CA 1.640 56.509 54.840 0.048 0.000 0.752 320 L CB -0.365 41.713 42.059 0.031 0.000 0.906 320 L HN 0.204 nan 8.230 nan 0.000 0.436 321 D N -0.745 119.686 120.400 0.052 0.000 2.224 321 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 321 D C 2.096 178.443 176.300 0.078 0.000 0.965 321 D CA 1.067 55.099 54.000 0.054 0.000 0.852 321 D CB 0.219 41.039 40.800 0.034 0.000 0.947 321 D HN 0.356 nan 8.370 nan 0.000 0.494 322 A N 0.570 123.448 122.820 0.096 0.000 1.972 322 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 322 A C 1.138 178.889 177.584 0.278 0.000 1.169 322 A CA 0.540 52.668 52.037 0.152 0.000 0.635 322 A CB -0.428 18.638 19.000 0.109 0.000 0.810 322 A HN 0.136 nan 8.150 nan 0.000 0.446 323 E N 0.821 121.158 120.200 0.228 0.000 2.892 323 E HA -0.029 4.321 4.350 -0.000 0.000 0.273 323 E C -2.018 174.658 176.600 0.126 0.000 0.921 323 E CA -0.263 56.225 56.400 0.147 0.000 0.968 323 E CB 0.203 29.954 29.700 0.085 0.000 0.941 323 E HN 0.437 nan 8.360 nan 0.000 0.492 324 P HA 0.325 nan 4.420 nan 0.000 0.278 324 P C -2.442 174.861 177.300 0.004 0.000 1.266 324 P CA -1.281 61.860 63.100 0.069 0.000 0.807 324 P CB 0.152 31.879 31.700 0.044 0.000 1.094 325 P HA 0.298 nan 4.420 nan 0.000 0.276 325 P C -0.457 176.780 177.300 -0.105 0.000 1.244 325 P CA -0.301 62.761 63.100 -0.064 0.000 0.801 325 P CB 0.501 32.155 31.700 -0.077 0.000 1.006 326 I N 2.024 122.580 120.570 -0.024 0.000 2.294 326 I HA 0.048 4.218 4.170 -0.000 0.000 0.295 326 I C 0.950 177.102 176.117 0.057 0.000 1.098 326 I CA -0.146 61.150 61.300 -0.008 0.000 1.277 326 I CB -0.527 37.486 38.000 0.021 0.000 1.434 326 I HN 0.202 nan 8.210 nan 0.000 0.498 327 L N 6.875 128.095 121.223 -0.004 0.000 2.367 327 L HA 0.137 4.477 4.340 -0.000 0.000 0.215 327 L C -0.569 176.442 176.870 0.234 0.000 1.197 327 L CA 0.506 55.398 54.840 0.088 0.000 0.836 327 L CB -0.117 41.945 42.059 0.005 0.000 1.242 327 L HN 0.324 nan 8.230 nan 0.000 0.553 328 Y N -1.700 118.598 120.300 -0.003 0.000 2.513 328 Y HA 0.370 4.920 4.550 -0.000 0.000 0.340 328 Y C 0.005 175.935 175.900 0.050 0.000 1.055 328 Y CA -0.880 57.237 58.100 0.027 0.000 1.020 328 Y CB 1.989 40.470 38.460 0.036 0.000 1.301 328 Y HN 0.488 nan 8.280 nan 0.000 0.453 329 S N 0.870 116.664 115.700 0.156 0.000 2.652 329 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 329 S C 0.394 175.144 174.600 0.249 0.000 1.243 329 S CA -0.303 57.990 58.200 0.155 0.000 0.999 329 S CB 0.825 64.063 63.200 0.063 0.000 0.973 329 S HN 0.707 nan 8.310 nan 0.000 0.544 330 E N 1.133 121.478 120.200 0.243 0.000 2.583 330 E HA 0.169 4.519 4.350 -0.000 0.000 0.213 330 E C 0.204 176.967 176.600 0.272 0.000 0.989 330 E CA -0.454 56.085 56.400 0.232 0.000 0.991 330 E CB -0.737 29.060 29.700 0.160 0.000 1.040 330 E HN 0.702 nan 8.360 nan 0.000 0.481 331 Y N 0.251 120.610 120.300 0.098 0.000 2.469 331 Y HA 0.243 4.793 4.550 -0.000 0.000 0.353 331 Y C 0.153 176.094 175.900 0.069 0.000 1.269 331 Y CA -0.746 57.411 58.100 0.095 0.000 1.504 331 Y CB 0.579 39.128 38.460 0.149 0.000 1.369 331 Y HN -0.131 nan 8.280 nan 0.000 0.654 332 D N 2.454 122.702 120.400 -0.254 0.000 2.440 332 D HA 0.274 4.914 4.640 -0.000 0.000 0.239 332 D C -2.320 173.654 176.300 -0.544 0.000 1.084 332 D CA -2.460 51.319 54.000 -0.368 0.000 0.843 332 D CB 1.751 42.456 40.800 -0.160 0.000 1.097 332 D HN 0.373 nan 8.370 nan 0.000 0.531 333 P HA -0.060 nan 4.420 nan 0.000 0.278 333 P C 0.824 177.958 177.300 -0.276 0.000 1.366 333 P CA 0.804 63.619 63.100 -0.475 0.000 0.750 333 P CB 0.113 31.627 31.700 -0.310 0.000 1.271 334 T N -2.887 111.512 114.554 -0.258 0.000 3.207 334 T HA 0.026 4.376 4.350 -0.000 0.000 0.229 334 T C 0.927 175.507 174.700 -0.200 0.000 0.999 334 T CA -0.383 61.609 62.100 -0.180 0.000 1.386 334 T CB -0.556 68.233 68.868 -0.131 0.000 1.130 334 T HN 0.024 nan 8.240 nan 0.000 0.435 335 R N 3.931 124.324 120.500 -0.178 0.000 2.504 335 R HA 0.120 4.460 4.340 -0.000 0.000 0.291 335 R C -2.578 173.549 176.300 -0.287 0.000 0.974 335 R CA -1.106 54.894 56.100 -0.167 0.000 1.077 335 R CB -1.213 29.024 30.300 -0.105 0.000 0.926 335 R HN 0.350 nan 8.270 nan 0.000 0.407 336 P HA 0.054 nan 4.420 nan 0.000 0.271 336 P C -0.544 176.639 177.300 -0.195 0.000 1.233 336 P CA -0.351 62.581 63.100 -0.280 0.000 0.764 336 P CB 0.155 31.790 31.700 -0.108 0.000 0.825 337 F N 1.146 121.125 119.950 0.049 0.000 2.604 337 F HA 0.024 4.551 4.527 -0.000 0.000 0.393 337 F C 1.700 177.507 175.800 0.011 0.000 1.043 337 F CA 0.687 58.708 58.000 0.034 0.000 1.227 337 F CB -0.349 38.660 39.000 0.015 0.000 1.016 337 F HN 0.244 nan 8.300 nan 0.000 0.556 338 S N 1.844 117.646 115.700 0.169 0.000 2.681 338 S HA 0.232 4.702 4.470 -0.000 0.000 0.299 338 S C 1.193 175.844 174.600 0.084 0.000 1.113 338 S CA -0.506 57.751 58.200 0.094 0.000 1.013 338 S CB 1.361 64.594 63.200 0.056 0.000 1.076 338 S HN 0.794 nan 8.310 nan 0.000 0.534 339 E N 1.843 122.071 120.200 0.048 0.000 2.086 339 E HA -0.248 4.102 4.350 -0.000 0.000 0.205 339 E C 1.878 178.504 176.600 0.044 0.000 1.027 339 E CA 2.043 58.462 56.400 0.032 0.000 0.830 339 E CB -0.582 29.129 29.700 0.018 0.000 0.751 339 E HN 0.718 nan 8.360 nan 0.000 0.456 340 A N 0.486 123.333 122.820 0.045 0.000 1.858 340 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 340 A C 2.421 180.048 177.584 0.070 0.000 1.190 340 A CA 2.028 54.094 52.037 0.048 0.000 0.617 340 A CB -1.186 17.835 19.000 0.034 0.000 0.827 340 A HN 0.403 nan 8.150 nan 0.000 0.443 341 S N -0.856 114.896 115.700 0.088 0.000 2.378 341 S HA -0.314 4.156 4.470 -0.000 0.000 0.229 341 S C 2.138 176.829 174.600 0.151 0.000 1.052 341 S CA 2.375 60.652 58.200 0.128 0.000 1.084 341 S CB -0.432 62.862 63.200 0.155 0.000 0.950 341 S HN 0.589 nan 8.310 nan 0.000 0.440 342 M N -0.167 119.513 119.600 0.133 0.000 2.156 342 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 342 M C 2.139 178.441 176.300 0.003 0.000 1.067 342 M CA 1.408 56.727 55.300 0.031 0.000 1.131 342 M CB -0.196 32.351 32.600 -0.089 0.000 1.368 342 M HN 0.330 nan 8.290 nan 0.000 0.416 343 M N 0.233 119.857 119.600 0.040 0.000 2.082 343 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 343 M C 2.307 178.668 176.300 0.102 0.000 1.071 343 M CA 2.168 57.512 55.300 0.072 0.000 1.103 343 M CB -1.994 30.660 32.600 0.090 0.000 1.307 343 M HN 0.507 nan 8.290 nan 0.000 0.409 344 G N 0.293 109.160 108.800 0.112 0.000 2.440 344 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 344 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 344 G C 1.569 176.573 174.900 0.172 0.000 1.154 344 G CA 0.385 45.582 45.100 0.161 0.000 0.767 344 G HN 0.328 nan 8.290 nan 0.000 0.552 345 L N 0.313 121.603 121.223 0.111 0.000 2.012 345 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 345 L C 2.884 179.768 176.870 0.023 0.000 1.073 345 L CA 1.519 56.403 54.840 0.074 0.000 0.748 345 L CB -0.784 41.292 42.059 0.028 0.000 0.891 345 L HN 0.250 nan 8.230 nan 0.000 0.431 346 L N -0.706 120.510 121.223 -0.012 0.000 2.007 346 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 346 L C 2.588 179.508 176.870 0.083 0.000 1.073 346 L CA 1.809 56.649 54.840 -0.000 0.000 0.744 346 L CB -1.268 40.769 42.059 -0.037 0.000 0.898 346 L HN 0.341 nan 8.230 nan 0.000 0.435 347 T N -2.454 112.175 114.554 0.126 0.000 2.802 347 T HA -0.264 4.086 4.350 -0.000 0.000 0.269 347 T C 1.517 176.198 174.700 -0.031 0.000 1.062 347 T CA 1.953 64.145 62.100 0.153 0.000 1.133 347 T CB -0.706 68.331 68.868 0.281 0.000 0.852 347 T HN 0.322 nan 8.240 nan 0.000 0.485 348 N N 0.831 119.522 118.700 -0.015 0.000 2.106 348 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 348 N C 1.783 177.158 175.510 -0.226 0.000 1.029 348 N CA 1.058 53.929 53.050 -0.298 0.000 0.848 348 N CB -0.561 37.958 38.487 0.054 0.000 1.007 348 N HN 0.296 nan 8.380 nan 0.000 0.423 349 L N 0.612 121.805 121.223 -0.049 0.000 2.046 349 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 349 L C 2.161 179.031 176.870 -0.001 0.000 1.077 349 L CA 1.921 56.761 54.840 0.000 0.000 0.747 349 L CB -1.268 40.827 42.059 0.060 0.000 0.896 349 L HN 0.289 nan 8.230 nan 0.000 0.432 350 A N -0.722 122.112 122.820 0.023 0.000 1.841 350 A HA -0.321 3.999 4.320 -0.000 0.000 0.216 350 A C 2.222 179.814 177.584 0.014 0.000 1.199 350 A CA 2.083 54.167 52.037 0.078 0.000 0.621 350 A CB -1.266 17.831 19.000 0.162 0.000 0.835 350 A HN 0.623 nan 8.150 nan 0.000 0.445 351 D N -0.724 119.596 120.400 -0.134 0.000 2.133 351 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 351 D C 2.196 178.429 176.300 -0.111 0.000 1.001 351 D CA 1.679 55.560 54.000 -0.199 0.000 0.844 351 D CB -0.152 40.331 40.800 -0.527 0.000 0.944 351 D HN 0.467 nan 8.370 nan 0.000 0.447 352 R N 0.249 120.683 120.500 -0.111 0.000 2.062 352 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 352 R C 2.542 178.919 176.300 0.129 0.000 1.136 352 R CA 1.232 57.338 56.100 0.011 0.000 0.948 352 R CB -0.389 29.926 30.300 0.025 0.000 0.845 352 R HN 0.310 nan 8.270 nan 0.000 0.430 353 E N 0.660 120.919 120.200 0.098 0.000 2.130 353 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 353 E C 1.778 178.479 176.600 0.168 0.000 0.998 353 E CA 0.958 57.430 56.400 0.121 0.000 0.806 353 E CB 0.011 29.738 29.700 0.045 0.000 0.738 353 E HN 0.064 nan 8.360 nan 0.000 0.459 354 L N 0.047 121.345 121.223 0.124 0.000 2.261 354 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 354 L C 2.063 178.991 176.870 0.097 0.000 1.114 354 L CA 1.062 55.973 54.840 0.118 0.000 0.777 354 L CB -0.179 41.915 42.059 0.058 0.000 0.910 354 L HN 0.082 nan 8.230 nan 0.000 0.440 355 V N -1.595 118.369 119.914 0.084 0.000 2.453 355 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 355 V C 2.211 178.281 176.094 -0.040 0.000 1.048 355 V CA 1.567 63.862 62.300 -0.008 0.000 1.049 355 V CB -0.821 30.948 31.823 -0.090 0.000 0.672 355 V HN 0.494 nan 8.190 nan 0.000 0.457 356 H N -0.959 118.144 119.070 0.054 0.000 2.436 356 H HA 0.033 4.589 4.556 -0.000 0.000 0.294 356 H C 2.078 177.477 175.328 0.118 0.000 1.048 356 H CA 1.450 57.542 56.048 0.073 0.000 1.353 356 H CB -0.189 29.606 29.762 0.056 0.000 1.414 356 H HN 0.284 nan 8.280 nan 0.000 0.536 357 M N 0.307 120.046 119.600 0.231 0.000 2.159 357 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 357 M C 1.556 178.022 176.300 0.277 0.000 1.063 357 M CA 1.653 57.102 55.300 0.249 0.000 1.110 357 M CB -0.084 32.629 32.600 0.188 0.000 1.374 357 M HN 0.266 nan 8.290 nan 0.000 0.411 358 I N 0.661 121.329 120.570 0.163 0.000 2.163 358 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 358 I C 1.865 178.024 176.117 0.071 0.000 1.085 358 I CA 1.893 63.254 61.300 0.102 0.000 1.347 358 I CB -0.817 37.219 38.000 0.061 0.000 1.044 358 I HN 0.478 nan 8.210 nan 0.000 0.408 359 N N -0.230 118.519 118.700 0.082 0.000 2.166 359 N HA -0.253 4.487 4.740 -0.000 0.000 0.186 359 N C 1.740 177.294 175.510 0.074 0.000 1.019 359 N CA 1.277 54.363 53.050 0.060 0.000 0.856 359 N CB -0.274 38.245 38.487 0.053 0.000 0.993 359 N HN 0.421 nan 8.380 nan 0.000 0.426 360 W N 2.546 123.824 121.300 -0.037 0.000 2.333 360 W HA -0.182 4.478 4.660 -0.000 0.000 0.316 360 W C 2.445 178.871 176.519 -0.155 0.000 1.215 360 W CA 1.875 59.180 57.345 -0.066 0.000 1.278 360 W CB -0.632 28.795 29.460 -0.054 0.000 1.154 360 W HN 0.020 nan 8.180 nan 0.000 0.486 361 A N 0.993 123.561 122.820 -0.420 0.000 1.896 361 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 361 A C 1.903 178.967 177.584 -0.867 0.000 1.206 361 A CA 2.842 54.258 52.037 -1.036 0.000 0.647 361 A CB -1.115 17.383 19.000 -0.837 0.000 0.828 361 A HN 0.272 nan 8.150 nan 0.000 0.455 362 K N -0.388 119.807 120.400 -0.341 0.000 2.127 362 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 362 K C 2.044 178.569 176.600 -0.126 0.000 1.047 362 K CA 1.870 58.113 56.287 -0.073 0.000 0.927 362 K CB -0.307 32.188 32.500 -0.008 0.000 0.716 362 K HN 0.587 nan 8.250 nan 0.000 0.450 363 R N -0.115 120.241 120.500 -0.240 0.000 2.193 363 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 363 R C 0.120 176.260 176.300 -0.267 0.000 1.055 363 R CA 0.068 56.047 56.100 -0.200 0.000 0.995 363 R CB 0.008 30.220 30.300 -0.147 0.000 0.893 363 R HN -0.075 nan 8.270 nan 0.000 0.459 364 V N 3.315 122.938 119.914 -0.486 0.000 2.763 364 V HA 0.024 4.144 4.120 -0.000 0.000 0.306 364 V C -2.016 173.986 176.094 -0.153 0.000 1.059 364 V CA -1.210 60.836 62.300 -0.424 0.000 1.138 364 V CB 0.661 32.072 31.823 -0.687 0.000 0.940 364 V HN 0.022 nan 8.190 nan 0.000 0.489 365 P HA 0.245 nan 4.420 nan 0.000 0.268 365 P C 0.979 178.301 177.300 0.036 0.000 1.205 365 P CA 1.208 64.296 63.100 -0.021 0.000 0.771 365 P CB 0.707 32.386 31.700 -0.034 0.000 0.858 366 G N 1.884 110.740 108.800 0.092 0.000 2.302 366 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.263 366 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.263 366 G C 0.954 175.991 174.900 0.228 0.000 0.995 366 G CA 0.429 45.664 45.100 0.224 0.000 0.622 366 G HN 0.504 nan 8.290 nan 0.000 0.538 367 F N 1.950 121.893 119.950 -0.012 0.000 2.102 367 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 367 F C 2.702 178.472 175.800 -0.051 0.000 1.105 367 F CA 2.755 60.725 58.000 -0.050 0.000 1.239 367 F CB -0.221 38.693 39.000 -0.144 0.000 0.991 367 F HN 0.435 nan 8.300 nan 0.000 0.474 368 V N -2.774 117.153 119.914 0.021 0.000 3.380 368 V HA -0.097 4.023 4.120 -0.000 0.000 0.268 368 V C 1.346 177.351 176.094 -0.149 0.000 1.168 368 V CA 1.572 63.824 62.300 -0.081 0.000 1.156 368 V CB -0.888 30.933 31.823 -0.003 0.000 0.785 368 V HN 0.201 nan 8.190 nan 0.000 0.487 369 D N 0.767 121.082 120.400 -0.141 0.000 2.347 369 D HA 0.154 4.794 4.640 -0.000 0.000 0.215 369 D C 1.038 177.153 176.300 -0.308 0.000 0.976 369 D CA 0.508 54.365 54.000 -0.238 0.000 0.884 369 D CB 0.202 40.790 40.800 -0.354 0.000 0.915 369 D HN 0.456 nan 8.370 nan 0.000 0.526 370 L N 0.503 121.547 121.223 -0.299 0.000 2.543 370 L HA 0.156 4.496 4.340 -0.000 0.000 0.231 370 L C 1.061 177.754 176.870 -0.294 0.000 1.194 370 L CA -0.450 54.200 54.840 -0.317 0.000 0.823 370 L CB 0.305 42.109 42.059 -0.425 0.000 1.374 370 L HN -0.076 nan 8.230 nan 0.000 0.507 371 T N -2.068 112.316 114.554 -0.285 0.000 2.909 371 T HA 0.322 4.672 4.350 -0.000 0.000 0.289 371 T C 1.319 175.879 174.700 -0.233 0.000 1.005 371 T CA -0.774 61.197 62.100 -0.215 0.000 1.084 371 T CB 0.978 69.748 68.868 -0.163 0.000 0.975 371 T HN 0.419 nan 8.240 nan 0.000 0.509 372 L N 0.846 121.950 121.223 -0.197 0.000 1.991 372 L HA -0.257 4.083 4.340 -0.000 0.000 0.221 372 L C 2.717 179.459 176.870 -0.213 0.000 1.079 372 L CA 2.055 56.764 54.840 -0.218 0.000 0.778 372 L CB -0.966 40.949 42.059 -0.241 0.000 0.893 372 L HN 0.839 nan 8.230 nan 0.000 0.437 373 H N -0.671 118.326 119.070 -0.122 0.000 2.390 373 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 373 H C 2.002 177.249 175.328 -0.135 0.000 1.106 373 H CA 1.627 57.617 56.048 -0.098 0.000 1.297 373 H CB 0.012 29.725 29.762 -0.081 0.000 1.375 373 H HN 0.356 nan 8.280 nan 0.000 0.509 374 D N 0.090 120.389 120.400 -0.168 0.000 2.224 374 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 374 D C 1.877 177.985 176.300 -0.320 0.000 0.965 374 D CA 0.815 54.559 54.000 -0.426 0.000 0.852 374 D CB 0.033 40.352 40.800 -0.802 0.000 0.947 374 D HN 0.572 nan 8.370 nan 0.000 0.494 375 Q N 0.182 119.799 119.800 -0.304 0.000 2.083 375 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 375 Q C 2.450 178.529 176.000 0.131 0.000 0.969 375 Q CA 0.737 56.350 55.803 -0.318 0.000 0.838 375 Q CB 0.128 28.604 28.738 -0.436 0.000 0.900 375 Q HN 0.114 nan 8.270 nan 0.000 0.436 376 V N 0.832 120.798 119.914 0.086 0.000 2.343 376 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 376 V C 2.285 178.494 176.094 0.191 0.000 1.051 376 V CA 1.991 64.374 62.300 0.139 0.000 1.036 376 V CB -0.814 31.056 31.823 0.077 0.000 0.654 376 V HN 0.496 nan 8.190 nan 0.000 0.451 377 H N 0.528 119.638 119.070 0.068 0.000 2.267 377 H HA -0.152 4.404 4.556 -0.000 0.000 0.297 377 H C 2.234 177.664 175.328 0.170 0.000 1.080 377 H CA 2.344 58.450 56.048 0.096 0.000 1.278 377 H CB -0.402 29.387 29.762 0.045 0.000 1.365 377 H HN 0.322 nan 8.280 nan 0.000 0.489 378 L N 0.078 121.571 121.223 0.450 0.000 1.971 378 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 378 L C 3.162 180.264 176.870 0.386 0.000 1.072 378 L CA 1.320 56.416 54.840 0.427 0.000 0.758 378 L CB -0.765 41.552 42.059 0.430 0.000 0.889 378 L HN 0.232 nan 8.230 nan 0.000 0.433 379 L N 0.025 121.478 121.223 0.384 0.000 1.978 379 L HA -0.278 4.062 4.340 -0.000 0.000 0.218 379 L C 2.773 179.850 176.870 0.344 0.000 1.075 379 L CA 2.147 57.181 54.840 0.325 0.000 0.767 379 L CB -0.451 41.776 42.059 0.280 0.000 0.890 379 L HN 0.462 nan 8.230 nan 0.000 0.434 380 E N -1.632 118.741 120.200 0.290 0.000 2.482 380 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 380 E C 2.077 178.952 176.600 0.459 0.000 1.047 380 E CA 0.910 57.503 56.400 0.321 0.000 0.869 380 E CB -0.359 29.425 29.700 0.141 0.000 0.836 380 E HN 0.495 nan 8.360 nan 0.000 0.520 381 C N -0.051 119.456 119.300 0.344 0.000 2.590 381 C HA 0.432 4.892 4.460 -0.000 0.000 0.272 381 C C 2.209 177.398 174.990 0.332 0.000 1.338 381 C CA 0.762 59.939 59.018 0.265 0.000 1.746 381 C CB -0.435 27.459 27.740 0.257 0.000 2.020 381 C HN 0.616 nan 8.230 nan 0.000 0.531 382 A N 0.058 123.073 122.820 0.326 0.000 2.419 382 A HA 0.193 4.513 4.320 -0.000 0.000 0.233 382 A C 1.745 179.388 177.584 0.099 0.000 1.217 382 A CA 0.329 52.477 52.037 0.186 0.000 0.944 382 A CB -0.732 18.373 19.000 0.175 0.000 1.025 382 A HN 0.811 nan 8.150 nan 0.000 0.524 383 W N 0.232 121.619 121.300 0.144 0.000 2.277 383 W HA -0.341 4.319 4.660 -0.000 0.000 0.327 383 W C 1.143 177.689 176.519 0.045 0.000 1.284 383 W CA 1.797 59.199 57.345 0.094 0.000 1.277 383 W CB -1.388 28.130 29.460 0.097 0.000 1.141 383 W HN 0.309 nan 8.180 nan 0.000 0.482 384 L N 1.918 122.268 121.223 -1.455 0.000 2.093 384 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 384 L C 2.695 179.232 176.870 -0.556 0.000 1.085 384 L CA 2.265 56.315 54.840 -1.315 0.000 0.755 384 L CB -0.981 40.100 42.059 -1.630 0.000 0.904 384 L HN 0.053 nan 8.230 nan 0.000 0.435 385 E N -0.449 119.529 120.200 -0.371 0.000 2.077 385 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 385 E C 2.253 178.763 176.600 -0.150 0.000 0.989 385 E CA 1.703 57.987 56.400 -0.194 0.000 0.800 385 E CB -0.195 29.453 29.700 -0.087 0.000 0.746 385 E HN 0.558 nan 8.360 nan 0.000 0.452 386 I N 0.954 121.448 120.570 -0.126 0.000 2.202 386 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 386 I C 2.420 178.454 176.117 -0.139 0.000 1.091 386 I CA 0.896 62.123 61.300 -0.123 0.000 1.368 386 I CB -0.245 37.703 38.000 -0.087 0.000 1.058 386 I HN 0.121 nan 8.210 nan 0.000 0.410 387 L N -0.134 121.010 121.223 -0.132 0.000 2.127 387 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 387 L C 2.577 179.349 176.870 -0.163 0.000 1.089 387 L CA 1.560 56.328 54.840 -0.119 0.000 0.757 387 L CB -0.290 41.714 42.059 -0.091 0.000 0.899 387 L HN 0.321 nan 8.230 nan 0.000 0.434 388 M N -1.312 118.176 119.600 -0.185 0.000 2.248 388 M HA -0.139 4.341 4.480 -0.000 0.000 0.265 388 M C 2.269 178.503 176.300 -0.111 0.000 1.079 388 M CA 1.351 56.534 55.300 -0.195 0.000 1.150 388 M CB -0.115 32.353 32.600 -0.220 0.000 1.366 388 M HN 0.168 nan 8.290 nan 0.000 0.433 389 I N 0.462 121.014 120.570 -0.029 0.000 2.700 389 I HA -0.156 4.014 4.170 -0.000 0.000 0.261 389 I C 1.946 178.250 176.117 0.311 0.000 1.219 389 I CA 1.103 62.493 61.300 0.150 0.000 1.463 389 I CB -0.162 37.938 38.000 0.166 0.000 1.092 389 I HN 0.266 nan 8.210 nan 0.000 0.452 390 G N 0.882 109.774 108.800 0.153 0.000 2.425 390 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.213 390 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.213 390 G C 1.460 176.370 174.900 0.017 0.000 1.201 390 G CA 0.586 45.791 45.100 0.176 0.000 0.799 390 G HN 0.362 nan 8.290 nan 0.000 0.534 391 L N 1.068 122.206 121.223 -0.142 0.000 2.021 391 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 391 L C 2.852 179.576 176.870 -0.243 0.000 1.074 391 L CA 1.772 56.423 54.840 -0.315 0.000 0.760 391 L CB -0.704 41.036 42.059 -0.530 0.000 0.889 391 L HN 0.080 nan 8.230 nan 0.000 0.433 392 V N -0.748 119.079 119.914 -0.145 0.000 2.392 392 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 392 V C 2.162 178.298 176.094 0.070 0.000 1.059 392 V CA 2.176 64.426 62.300 -0.084 0.000 1.051 392 V CB -0.877 30.880 31.823 -0.111 0.000 0.658 392 V HN 0.770 nan 8.190 nan 0.000 0.455 393 W N 1.044 122.277 121.300 -0.111 0.000 2.379 393 W HA -0.168 4.492 4.660 -0.000 0.000 0.307 393 W C 2.598 178.945 176.519 -0.286 0.000 1.200 393 W CA 1.453 58.634 57.345 -0.273 0.000 1.297 393 W CB -0.207 28.749 29.460 -0.840 0.000 1.140 393 W HN 0.149 nan 8.180 nan 0.000 0.507 394 R N 0.219 120.562 120.500 -0.262 0.000 2.127 394 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 394 R C 2.155 178.201 176.300 -0.424 0.000 1.134 394 R CA 1.831 57.701 56.100 -0.383 0.000 0.975 394 R CB -0.576 29.553 30.300 -0.284 0.000 0.865 394 R HN 0.032 nan 8.270 nan 0.000 0.447 395 S N 0.419 115.917 115.700 -0.336 0.000 2.603 395 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 395 S C 1.645 176.141 174.600 -0.174 0.000 0.967 395 S CA 0.155 58.179 58.200 -0.292 0.000 0.920 395 S CB 0.087 63.135 63.200 -0.254 0.000 0.773 395 S HN 0.207 nan 8.310 nan 0.000 0.529 396 M N 1.824 121.296 119.600 -0.213 0.000 2.226 396 M HA -0.233 4.247 4.480 -0.000 0.000 0.257 396 M C 1.855 178.111 176.300 -0.075 0.000 1.070 396 M CA 1.875 57.079 55.300 -0.161 0.000 1.087 396 M CB -0.867 31.516 32.600 -0.362 0.000 1.278 396 M HN 0.396 nan 8.290 nan 0.000 0.426 397 E N -1.206 118.976 120.200 -0.029 0.000 2.347 397 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 397 E C -0.074 176.535 176.600 0.014 0.000 1.008 397 E CA 0.535 56.937 56.400 0.003 0.000 0.852 397 E CB -0.169 29.495 29.700 -0.060 0.000 0.783 397 E HN 0.607 nan 8.360 nan 0.000 0.505 398 H N 0.892 119.889 119.070 -0.122 0.000 2.482 398 H HA 0.186 4.742 4.556 -0.000 0.000 0.231 398 H C -2.262 173.022 175.328 -0.074 0.000 1.612 398 H CA -3.126 52.869 56.048 -0.089 0.000 1.279 398 H CB -0.548 29.160 29.762 -0.091 0.000 1.562 398 H HN 0.067 nan 8.280 nan 0.000 0.553 399 P HA -0.015 nan 4.420 nan 0.000 0.266 399 P C 1.121 178.431 177.300 0.017 0.000 1.193 399 P CA 1.091 64.196 63.100 0.009 0.000 0.770 399 P CB 0.904 32.600 31.700 -0.006 0.000 0.836 400 G N 1.412 110.218 108.800 0.010 0.000 2.168 400 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.263 400 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.263 400 G C -0.086 174.831 174.900 0.027 0.000 0.977 400 G CA 0.516 45.628 45.100 0.020 0.000 0.659 400 G HN 0.663 nan 8.290 nan 0.000 0.533 401 K N -0.795 119.613 120.400 0.013 0.000 2.502 401 K HA 0.666 4.986 4.320 -0.000 0.000 0.257 401 K C -0.586 175.973 176.600 -0.070 0.000 0.938 401 K CA -0.922 55.366 56.287 0.002 0.000 0.819 401 K CB 2.061 34.583 32.500 0.036 0.000 1.333 401 K HN 0.070 nan 8.250 nan 0.000 0.434 402 L N 3.243 124.405 121.223 -0.101 0.000 2.280 402 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 402 L C -0.215 176.570 176.870 -0.142 0.000 1.023 402 L CA -0.681 54.038 54.840 -0.201 0.000 0.819 402 L CB 1.053 42.932 42.059 -0.300 0.000 1.212 402 L HN 0.463 nan 8.230 nan 0.000 0.420 403 L N 3.648 124.705 121.223 -0.276 0.000 2.384 403 L HA 0.125 4.465 4.340 -0.000 0.000 0.258 403 L C 0.786 177.507 176.870 -0.248 0.000 1.266 403 L CA -0.094 54.583 54.840 -0.271 0.000 1.162 403 L CB -0.084 41.703 42.059 -0.454 0.000 1.375 403 L HN 0.570 nan 8.230 nan 0.000 0.420 404 F N 2.283 122.074 119.950 -0.265 0.000 2.043 404 F HA -0.144 4.383 4.527 0.000 0.000 0.297 404 F C 1.551 177.220 175.800 -0.217 0.000 1.121 404 F CA 1.488 59.350 58.000 -0.230 0.000 1.199 404 F CB -0.225 38.643 39.000 -0.220 0.000 0.968 404 F HN 0.474 nan 8.300 nan 0.000 0.478 405 A N -1.878 120.914 122.820 -0.047 0.000 2.515 405 A HA 0.551 4.871 4.320 -0.000 0.000 0.296 405 A C -2.040 175.382 177.584 -0.270 0.000 1.094 405 A CA -1.228 50.696 52.037 -0.189 0.000 0.718 405 A CB 0.741 19.646 19.000 -0.158 0.000 1.307 405 A HN -0.091 nan 8.150 nan 0.000 0.408 406 P HA -0.146 nan 4.420 nan 0.000 0.219 406 P C 0.885 178.038 177.300 -0.244 0.000 1.146 406 P CA 1.979 64.853 63.100 -0.377 0.000 0.808 406 P CB 0.119 31.502 31.700 -0.528 0.000 0.779 407 N N -1.571 116.970 118.700 -0.265 0.000 2.405 407 N HA 0.005 4.745 4.740 -0.000 0.000 0.175 407 N C 0.209 175.780 175.510 0.101 0.000 1.051 407 N CA 0.197 53.253 53.050 0.009 0.000 0.899 407 N CB -0.626 37.949 38.487 0.147 0.000 1.000 407 N HN 0.002 nan 8.380 nan 0.000 0.451 408 L N 1.396 122.598 121.223 -0.035 0.000 2.295 408 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 408 L C -1.349 175.461 176.870 -0.100 0.000 1.018 408 L CA -0.673 54.084 54.840 -0.139 0.000 0.841 408 L CB 1.085 42.973 42.059 -0.285 0.000 1.218 408 L HN 0.121 nan 8.230 nan 0.000 0.424 409 L N 6.789 127.977 121.223 -0.060 0.000 2.342 409 L HA 0.535 4.875 4.340 -0.000 0.000 0.276 409 L C -1.130 175.715 176.870 -0.041 0.000 0.997 409 L CA -0.272 54.547 54.840 -0.036 0.000 0.838 409 L CB 1.461 43.521 42.059 0.001 0.000 1.224 409 L HN 0.613 nan 8.230 nan 0.000 0.416 410 L N 3.564 124.762 121.223 -0.042 0.000 2.313 410 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 410 L C -0.433 176.466 176.870 0.049 0.000 1.010 410 L CA -0.822 53.995 54.840 -0.039 0.000 0.814 410 L CB 2.132 44.143 42.059 -0.081 0.000 1.304 410 L HN 0.560 nan 8.230 nan 0.000 0.441 411 D N -0.824 119.629 120.400 0.088 0.000 2.585 411 D HA 0.234 4.874 4.640 -0.000 0.000 0.254 411 D C 0.618 177.034 176.300 0.193 0.000 1.067 411 D CA -0.840 53.228 54.000 0.114 0.000 1.090 411 D CB 0.986 41.826 40.800 0.067 0.000 1.408 411 D HN 0.201 nan 8.370 nan 0.000 0.554 412 R N -0.231 120.364 120.500 0.159 0.000 2.154 412 R HA -0.168 4.172 4.340 -0.000 0.000 0.248 412 R C 0.957 177.288 176.300 0.052 0.000 1.155 412 R CA 1.381 57.572 56.100 0.152 0.000 0.979 412 R CB -0.469 29.885 30.300 0.089 0.000 0.869 412 R HN 0.488 nan 8.270 nan 0.000 0.452 413 N N 0.636 119.354 118.700 0.029 0.000 2.083 413 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 413 N C 1.782 177.248 175.510 -0.074 0.000 1.047 413 N CA 1.088 54.128 53.050 -0.016 0.000 0.845 413 N CB -0.567 37.926 38.487 0.010 0.000 1.025 413 N HN 0.121 nan 8.380 nan 0.000 0.428 414 Q N 0.529 120.288 119.800 -0.068 0.000 2.197 414 Q HA -0.117 4.223 4.340 -0.000 0.000 0.211 414 Q C 2.021 177.842 176.000 -0.299 0.000 0.993 414 Q CA 1.824 57.532 55.803 -0.159 0.000 0.883 414 Q CB -1.003 27.593 28.738 -0.236 0.000 0.916 414 Q HN 0.530 nan 8.270 nan 0.000 0.418 415 G N 0.495 109.019 108.800 -0.460 0.000 2.469 415 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 415 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 415 G C 1.042 175.615 174.900 -0.545 0.000 1.136 415 G CA 1.031 45.502 45.100 -1.049 0.000 0.759 415 G HN 0.341 nan 8.290 nan 0.000 0.562 416 K N -0.425 119.799 120.400 -0.293 0.000 2.442 416 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 416 K C 2.174 178.702 176.600 -0.120 0.000 1.042 416 K CA 0.440 56.629 56.287 -0.164 0.000 0.958 416 K CB -0.222 32.223 32.500 -0.092 0.000 0.766 416 K HN 0.314 nan 8.250 nan 0.000 0.474 417 C N 0.854 120.073 119.300 -0.134 0.000 2.437 417 C HA 0.015 4.475 4.460 -0.000 0.000 0.283 417 C C 0.996 175.952 174.990 -0.056 0.000 1.424 417 C CA -0.027 58.954 59.018 -0.063 0.000 1.782 417 C CB -0.593 27.127 27.740 -0.032 0.000 1.833 417 C HN 0.052 nan 8.230 nan 0.000 0.532 418 V N 0.437 120.293 119.914 -0.097 0.000 2.680 418 V HA 0.269 4.388 4.120 -0.000 0.000 0.309 418 V C -0.144 175.943 176.094 -0.012 0.000 1.052 418 V CA -0.819 61.458 62.300 -0.037 0.000 0.908 418 V CB 1.853 33.666 31.823 -0.017 0.000 1.001 418 V HN 0.259 nan 8.190 nan 0.000 0.431 419 E N 2.351 122.561 120.200 0.016 0.000 2.415 419 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 419 E C 1.333 177.980 176.600 0.078 0.000 0.995 419 E CA 1.033 57.442 56.400 0.015 0.000 0.915 419 E CB 0.490 30.181 29.700 -0.015 0.000 0.951 419 E HN 1.077 nan 8.360 nan 0.000 0.449 420 G N 4.306 113.143 108.800 0.063 0.000 2.270 420 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.268 420 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.268 420 G C 0.805 175.795 174.900 0.150 0.000 0.982 420 G CA 0.859 46.031 45.100 0.120 0.000 0.628 420 G HN 0.654 nan 8.290 nan 0.000 0.544 421 M N 0.945 120.611 119.600 0.109 0.000 2.149 421 M HA 0.042 4.522 4.480 -0.000 0.000 0.261 421 M C 2.554 178.730 176.300 -0.207 0.000 1.064 421 M CA 2.579 57.808 55.300 -0.118 0.000 1.102 421 M CB -0.475 31.989 32.600 -0.227 0.000 1.369 421 M HN 0.357 nan 8.290 nan 0.000 0.408 422 V N 0.537 120.338 119.914 -0.189 0.000 2.215 422 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 422 V C 2.181 178.281 176.094 0.009 0.000 1.054 422 V CA 2.459 64.674 62.300 -0.142 0.000 1.012 422 V CB -1.436 30.339 31.823 -0.081 0.000 0.639 422 V HN 0.451 nan 8.190 nan 0.000 0.448 423 E N 0.357 120.574 120.200 0.028 0.000 2.108 423 E HA -0.256 4.094 4.350 -0.000 0.000 0.203 423 E C 1.927 178.579 176.600 0.087 0.000 1.022 423 E CA 2.138 58.575 56.400 0.061 0.000 0.823 423 E CB -0.608 29.127 29.700 0.058 0.000 0.744 423 E HN 0.633 nan 8.360 nan 0.000 0.456 424 I N -0.243 120.376 120.570 0.083 0.000 2.127 424 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 424 I C 1.985 178.204 176.117 0.170 0.000 1.075 424 I CA 1.080 62.432 61.300 0.087 0.000 1.334 424 I CB -0.347 37.682 38.000 0.048 0.000 1.040 424 I HN 0.037 nan 8.210 nan 0.000 0.405 425 F N 1.510 121.434 119.950 -0.044 0.000 2.087 425 F HA -0.316 4.211 4.527 -0.000 0.000 0.299 425 F C 2.393 178.179 175.800 -0.024 0.000 1.100 425 F CA 1.690 59.676 58.000 -0.023 0.000 1.226 425 F CB -0.903 38.089 39.000 -0.014 0.000 0.983 425 F HN 0.182 nan 8.300 nan 0.000 0.479 426 D N -0.413 120.103 120.400 0.194 0.000 2.097 426 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 426 D C 2.495 178.837 176.300 0.070 0.000 0.989 426 D CA 1.368 55.432 54.000 0.106 0.000 0.827 426 D CB -0.427 40.427 40.800 0.091 0.000 0.966 426 D HN 0.259 nan 8.370 nan 0.000 0.456 427 M N 0.060 119.706 119.600 0.076 0.000 2.149 427 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 427 M C 2.365 178.628 176.300 -0.061 0.000 1.064 427 M CA 1.033 56.377 55.300 0.074 0.000 1.102 427 M CB -0.245 32.395 32.600 0.067 0.000 1.369 427 M HN 0.019 nan 8.290 nan 0.000 0.408 428 L N -0.248 120.911 121.223 -0.106 0.000 2.109 428 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 428 L C 2.310 179.080 176.870 -0.166 0.000 1.086 428 L CA 0.853 55.575 54.840 -0.196 0.000 0.760 428 L CB -0.377 41.532 42.059 -0.250 0.000 0.910 428 L HN 0.304 nan 8.230 nan 0.000 0.437 429 L N -0.778 120.387 121.223 -0.097 0.000 2.056 429 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 429 L C 2.833 179.673 176.870 -0.051 0.000 1.078 429 L CA 1.050 55.848 54.840 -0.071 0.000 0.749 429 L CB -0.607 41.441 42.059 -0.019 0.000 0.901 429 L HN 0.230 nan 8.230 nan 0.000 0.433 430 A N -0.400 122.411 122.820 -0.014 0.000 1.877 430 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 430 A C 2.354 179.922 177.584 -0.026 0.000 1.186 430 A CA 2.439 54.485 52.037 0.014 0.000 0.620 430 A CB -0.968 18.084 19.000 0.086 0.000 0.822 430 A HN 0.376 nan 8.150 nan 0.000 0.443 431 T N -0.489 114.017 114.554 -0.079 0.000 2.746 431 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 431 T C 2.284 176.774 174.700 -0.349 0.000 1.039 431 T CA 1.699 63.652 62.100 -0.244 0.000 1.142 431 T CB -0.418 68.222 68.868 -0.380 0.000 0.866 431 T HN 0.582 nan 8.240 nan 0.000 0.444 432 S N 0.912 116.470 115.700 -0.237 0.000 2.359 432 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 432 S C 2.360 176.928 174.600 -0.053 0.000 1.039 432 S CA 2.190 60.301 58.200 -0.147 0.000 1.042 432 S CB -0.772 62.352 63.200 -0.127 0.000 0.915 432 S HN 0.451 nan 8.310 nan 0.000 0.439 433 S N 0.878 116.551 115.700 -0.046 0.000 2.353 433 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 433 S C 2.073 176.693 174.600 0.034 0.000 1.035 433 S CA 1.868 60.066 58.200 -0.002 0.000 1.025 433 S CB -0.693 62.504 63.200 -0.004 0.000 0.902 433 S HN 0.592 nan 8.310 nan 0.000 0.440 434 R N 0.649 121.157 120.500 0.014 0.000 2.119 434 R HA -0.053 4.287 4.340 -0.000 0.000 0.246 434 R C 2.007 178.424 176.300 0.196 0.000 1.146 434 R CA 2.064 58.202 56.100 0.063 0.000 0.962 434 R CB -1.313 29.000 30.300 0.022 0.000 0.863 434 R HN 0.639 nan 8.270 nan 0.000 0.442 435 F N -0.040 119.943 119.950 0.055 0.000 2.069 435 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 435 F C 2.669 178.503 175.800 0.056 0.000 1.113 435 F CA 1.273 59.321 58.000 0.080 0.000 1.214 435 F CB -0.296 38.772 39.000 0.112 0.000 0.978 435 F HN 0.147 nan 8.300 nan 0.000 0.474 436 R N 0.573 121.211 120.500 0.230 0.000 2.117 436 R HA -0.271 4.069 4.340 -0.000 0.000 0.243 436 R C 2.161 178.506 176.300 0.075 0.000 1.143 436 R CA 1.848 58.003 56.100 0.091 0.000 0.968 436 R CB -0.391 29.930 30.300 0.036 0.000 0.863 436 R HN 0.273 nan 8.270 nan 0.000 0.444 437 M N -0.363 119.290 119.600 0.088 0.000 2.358 437 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 437 M C 1.390 177.733 176.300 0.072 0.000 1.064 437 M CA 1.570 56.910 55.300 0.066 0.000 1.093 437 M CB 0.267 32.904 32.600 0.062 0.000 1.401 437 M HN 0.191 nan 8.290 nan 0.000 0.440 438 M N -1.390 118.271 119.600 0.102 0.000 2.382 438 M HA 0.152 4.632 4.480 -0.000 0.000 0.247 438 M C 0.283 176.623 176.300 0.068 0.000 1.104 438 M CA 0.119 55.472 55.300 0.088 0.000 1.030 438 M CB 0.070 32.741 32.600 0.119 0.000 1.424 438 M HN 0.345 nan 8.290 nan 0.000 0.486 439 N N 2.070 120.810 118.700 0.066 0.000 2.726 439 N HA -0.158 4.582 4.740 -0.000 0.000 0.253 439 N C -0.780 174.768 175.510 0.064 0.000 1.059 439 N CA -0.359 52.720 53.050 0.048 0.000 0.701 439 N CB -0.423 38.084 38.487 0.033 0.000 0.899 439 N HN 0.175 nan 8.380 nan 0.000 0.548 440 L N 1.723 122.994 121.223 0.081 0.000 2.562 440 L HA 0.053 4.393 4.340 -0.000 0.000 0.271 440 L C 0.220 177.215 176.870 0.208 0.000 1.167 440 L CA 0.824 55.706 54.840 0.070 0.000 0.917 440 L CB 0.726 42.738 42.059 -0.079 0.000 1.187 440 L HN 0.183 nan 8.230 nan 0.000 0.482 441 Q N 3.863 123.737 119.800 0.123 0.000 2.267 441 Q HA 0.221 4.561 4.340 -0.000 0.000 0.255 441 Q C 1.279 177.348 176.000 0.115 0.000 0.923 441 Q CA 0.590 56.490 55.803 0.163 0.000 0.925 441 Q CB 1.459 30.246 28.738 0.081 0.000 1.195 441 Q HN 0.911 nan 8.270 nan 0.000 0.417 442 G N 3.195 112.145 108.800 0.250 0.000 2.596 442 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.223 442 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.223 442 G C 1.067 175.914 174.900 -0.090 0.000 1.120 442 G CA 1.278 46.375 45.100 -0.005 0.000 0.752 442 G HN 0.562 nan 8.290 nan 0.000 0.596 443 E N 0.428 120.616 120.200 -0.020 0.000 2.072 443 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 443 E C 2.520 179.074 176.600 -0.077 0.000 0.985 443 E CA 1.216 57.594 56.400 -0.035 0.000 0.801 443 E CB -0.193 29.504 29.700 -0.005 0.000 0.750 443 E HN 0.652 nan 8.360 nan 0.000 0.452 444 E N -0.029 120.124 120.200 -0.078 0.000 2.058 444 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 444 E C 1.831 178.330 176.600 -0.169 0.000 0.997 444 E CA 0.922 57.264 56.400 -0.097 0.000 0.801 444 E CB -0.303 29.349 29.700 -0.080 0.000 0.746 444 E HN 0.184 nan 8.360 nan 0.000 0.450 445 F N 2.410 122.083 119.950 -0.462 0.000 2.008 445 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 445 F C 2.377 177.936 175.800 -0.402 0.000 1.156 445 F CA 2.029 59.648 58.000 -0.634 0.000 1.191 445 F CB -0.979 37.255 39.000 -1.276 0.000 0.955 445 F HN -0.074 nan 8.300 nan 0.000 0.497 446 V N -1.062 118.499 119.914 -0.590 0.000 2.527 446 V HA -0.350 3.770 4.120 -0.000 0.000 0.255 446 V C 2.403 178.319 176.094 -0.297 0.000 1.081 446 V CA 1.748 63.742 62.300 -0.510 0.000 1.092 446 V CB -2.330 29.378 31.823 -0.192 0.000 0.673 446 V HN 0.625 nan 8.190 nan 0.000 0.470 447 C N 0.041 119.206 119.300 -0.224 0.000 2.489 447 C HA 0.062 4.522 4.460 -0.000 0.000 0.279 447 C C 2.720 177.630 174.990 -0.134 0.000 1.266 447 C CA 1.079 60.019 59.018 -0.129 0.000 1.707 447 C CB -1.045 26.643 27.740 -0.087 0.000 2.059 447 C HN 0.603 nan 8.230 nan 0.000 0.481 448 L N 0.935 122.051 121.223 -0.178 0.000 1.971 448 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 448 L C 2.610 179.388 176.870 -0.154 0.000 1.072 448 L CA 1.930 56.694 54.840 -0.126 0.000 0.758 448 L CB -0.873 41.127 42.059 -0.097 0.000 0.889 448 L HN 0.370 nan 8.230 nan 0.000 0.433 449 K N -0.120 120.064 120.400 -0.361 0.000 2.052 449 K HA -0.252 4.068 4.320 -0.000 0.000 0.215 449 K C 2.234 178.850 176.600 0.027 0.000 1.053 449 K CA 2.250 58.333 56.287 -0.340 0.000 0.934 449 K CB -0.114 31.929 32.500 -0.761 0.000 0.717 449 K HN 0.166 nan 8.250 nan 0.000 0.450 450 S N 0.515 116.262 115.700 0.079 0.000 2.368 450 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 450 S C 1.859 176.497 174.600 0.065 0.000 1.030 450 S CA 1.370 59.649 58.200 0.132 0.000 0.999 450 S CB -0.232 62.984 63.200 0.028 0.000 0.844 450 S HN 0.274 nan 8.310 nan 0.000 0.459 451 I N 1.295 121.879 120.570 0.023 0.000 2.335 451 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 451 I C 1.932 178.080 176.117 0.052 0.000 1.129 451 I CA 1.113 62.430 61.300 0.028 0.000 1.402 451 I CB -0.405 37.605 38.000 0.016 0.000 1.069 451 I HN 0.273 nan 8.210 nan 0.000 0.424 452 I N 0.070 120.676 120.570 0.059 0.000 2.202 452 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 452 I C 2.502 178.688 176.117 0.114 0.000 1.091 452 I CA 1.129 62.474 61.300 0.075 0.000 1.368 452 I CB -0.322 37.710 38.000 0.053 0.000 1.058 452 I HN 0.214 nan 8.210 nan 0.000 0.410 453 L N 0.483 121.802 121.223 0.160 0.000 2.261 453 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 453 L C 2.035 179.012 176.870 0.178 0.000 1.114 453 L CA 1.844 56.795 54.840 0.186 0.000 0.777 453 L CB -0.211 41.937 42.059 0.148 0.000 0.910 453 L HN 0.179 nan 8.230 nan 0.000 0.440 454 L N -1.683 119.615 121.223 0.124 0.000 2.388 454 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 454 L C 2.050 178.936 176.870 0.028 0.000 1.061 454 L CA 0.625 55.528 54.840 0.105 0.000 0.834 454 L CB -0.275 41.825 42.059 0.067 0.000 1.029 454 L HN 0.305 nan 8.230 nan 0.000 0.473 455 N N 0.016 118.726 118.700 0.017 0.000 2.176 455 N HA -0.069 4.671 4.740 -0.000 0.000 0.187 455 N C 0.584 176.061 175.510 -0.056 0.000 1.043 455 N CA 0.576 53.599 53.050 -0.044 0.000 0.851 455 N CB 0.108 38.612 38.487 0.028 0.000 1.018 455 N HN -0.060 nan 8.380 nan 0.000 0.436 456 S N 0.063 115.789 115.700 0.044 0.000 2.811 456 S HA 0.317 4.787 4.470 -0.000 0.000 0.325 456 S C 0.636 175.288 174.600 0.086 0.000 1.224 456 S CA 0.754 59.004 58.200 0.083 0.000 1.125 456 S CB -0.691 62.574 63.200 0.108 0.000 0.867 456 S HN 0.701 nan 8.310 nan 0.000 0.512 457 G N 1.912 110.753 108.800 0.068 0.000 2.291 457 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.271 457 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.271 457 G C 0.328 175.155 174.900 -0.121 0.000 1.099 457 G CA 0.085 45.243 45.100 0.098 0.000 0.919 457 G HN 0.800 nan 8.290 nan 0.000 0.496 458 V N -1.044 118.594 119.914 -0.460 0.000 3.307 458 V HA 0.275 4.395 4.120 -0.000 0.000 0.244 458 V C 1.970 177.399 176.094 -1.108 0.000 1.196 458 V CA 1.669 63.395 62.300 -0.956 0.000 1.132 458 V CB -0.136 31.144 31.823 -0.904 0.000 0.875 458 V HN 0.507 nan 8.190 nan 0.000 0.468 459 Y N 1.399 121.473 120.300 -0.376 0.000 2.583 459 Y HA 0.086 4.636 4.550 -0.000 0.000 0.293 459 Y C 1.775 177.544 175.900 -0.219 0.000 1.157 459 Y CA 0.933 58.871 58.100 -0.269 0.000 1.315 459 Y CB -0.185 38.207 38.460 -0.114 0.000 1.021 459 Y HN 0.460 nan 8.280 nan 0.000 0.536 460 T N -3.014 111.468 114.554 -0.120 0.000 3.355 460 T HA 0.290 4.640 4.350 -0.000 0.000 0.276 460 T C -0.034 174.728 174.700 0.102 0.000 1.003 460 T CA -0.472 61.651 62.100 0.040 0.000 0.943 460 T CB -1.197 67.769 68.868 0.165 0.000 1.158 460 T HN 0.051 nan 8.240 nan 0.000 0.513 461 F N 1.238 121.057 119.950 -0.218 0.000 2.587 461 F HA 0.114 4.641 4.527 -0.000 0.000 0.327 461 F C 2.056 177.858 175.800 0.003 0.000 1.232 461 F CA -1.221 56.595 58.000 -0.306 0.000 1.353 461 F CB 0.652 39.513 39.000 -0.231 0.000 1.156 461 F HN 0.158 nan 8.300 nan 0.000 0.599 462 L N -0.348 121.035 121.223 0.265 0.000 2.017 462 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 462 L C 0.930 177.864 176.870 0.105 0.000 1.073 462 L CA 1.200 56.136 54.840 0.159 0.000 0.745 462 L CB -1.359 40.733 42.059 0.055 0.000 0.894 462 L HN 0.250 nan 8.230 nan 0.000 0.432 463 S N -0.298 115.461 115.700 0.100 0.000 2.593 463 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 463 S C 0.693 175.348 174.600 0.092 0.000 1.334 463 S CA -0.003 58.243 58.200 0.076 0.000 1.015 463 S CB 1.138 64.369 63.200 0.051 0.000 0.912 463 S HN 0.456 nan 8.310 nan 0.000 0.541 464 S N -0.089 115.646 115.700 0.058 0.000 3.029 464 S HA 0.109 4.579 4.470 -0.000 0.000 0.244 464 S C 0.696 175.316 174.600 0.033 0.000 0.814 464 S CA -0.257 57.970 58.200 0.046 0.000 1.148 464 S CB 0.096 63.320 63.200 0.040 0.000 1.253 464 S HN 0.872 nan 8.310 nan 0.000 0.555 465 T N 0.181 114.754 114.554 0.032 0.000 4.510 465 T HA 0.424 4.774 4.350 -0.000 0.000 0.300 465 T C 1.117 175.829 174.700 0.020 0.000 1.079 465 T CA -0.282 61.831 62.100 0.020 0.000 1.123 465 T CB -0.155 68.720 68.868 0.013 0.000 2.102 465 T HN 0.121 nan 8.240 nan 0.000 0.438 466 L N -0.483 120.749 121.223 0.014 0.000 2.653 466 L HA 0.467 4.807 4.340 -0.000 0.000 0.230 466 L C 2.057 178.935 176.870 0.012 0.000 1.055 466 L CA 1.052 55.900 54.840 0.013 0.000 0.880 466 L CB -0.655 41.408 42.059 0.007 0.000 1.195 466 L HN 0.686 nan 8.230 nan 0.000 0.492 467 K N -0.514 119.890 120.400 0.007 0.000 2.418 467 K HA -0.047 4.273 4.320 -0.000 0.000 0.195 467 K C 1.905 178.514 176.600 0.014 0.000 1.035 467 K CA 0.778 57.064 56.287 -0.002 0.000 1.003 467 K CB 0.347 32.836 32.500 -0.019 0.000 0.793 467 K HN 0.222 nan 8.250 nan 0.000 0.494 468 S N 0.535 116.257 115.700 0.038 0.000 2.387 468 S HA -0.005 4.465 4.470 -0.000 0.000 0.226 468 S C 1.752 176.408 174.600 0.093 0.000 1.026 468 S CA 0.406 58.662 58.200 0.093 0.000 0.972 468 S CB -0.007 63.255 63.200 0.103 0.000 0.814 468 S HN 0.271 nan 8.310 nan 0.000 0.477 469 L N 1.680 122.934 121.223 0.051 0.000 2.093 469 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 469 L C 2.396 179.289 176.870 0.038 0.000 1.085 469 L CA 1.647 56.510 54.840 0.037 0.000 0.755 469 L CB -1.456 40.623 42.059 0.033 0.000 0.904 469 L HN 0.478 nan 8.230 nan 0.000 0.435 470 E N -0.342 119.879 120.200 0.034 0.000 2.023 470 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 470 E C 1.962 178.592 176.600 0.051 0.000 1.003 470 E CA 1.126 57.545 56.400 0.032 0.000 0.809 470 E CB 0.032 29.736 29.700 0.006 0.000 0.755 470 E HN 0.461 nan 8.360 nan 0.000 0.449 471 E N 0.894 121.126 120.200 0.054 0.000 2.026 471 E HA -0.279 4.071 4.350 -0.000 0.000 0.206 471 E C 2.124 178.800 176.600 0.127 0.000 1.028 471 E CA 1.210 57.669 56.400 0.099 0.000 0.845 471 E CB -0.342 29.422 29.700 0.107 0.000 0.772 471 E HN 0.139 nan 8.360 nan 0.000 0.462 472 K N 0.786 121.244 120.400 0.097 0.000 2.189 472 K HA -0.271 4.048 4.320 -0.000 0.000 0.207 472 K C 1.679 178.096 176.600 -0.305 0.000 1.046 472 K CA 2.119 58.279 56.287 -0.211 0.000 0.928 472 K CB -0.117 32.242 32.500 -0.235 0.000 0.720 472 K HN 0.004 nan 8.250 nan 0.000 0.458 473 D N -0.858 119.507 120.400 -0.059 0.000 2.137 473 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 473 D C 1.900 178.239 176.300 0.066 0.000 0.970 473 D CA 0.771 54.795 54.000 0.040 0.000 0.837 473 D CB 0.024 40.872 40.800 0.080 0.000 0.981 473 D HN 0.318 nan 8.370 nan 0.000 0.475 474 H N 0.528 119.587 119.070 -0.018 0.000 2.290 474 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 474 H C 2.181 177.503 175.328 -0.010 0.000 1.087 474 H CA 1.486 57.528 56.048 -0.010 0.000 1.291 474 H CB -0.177 29.569 29.762 -0.026 0.000 1.369 474 H HN 0.179 nan 8.280 nan 0.000 0.492 475 I N 0.310 120.837 120.570 -0.072 0.000 2.118 475 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 475 I C 2.493 178.557 176.117 -0.089 0.000 1.070 475 I CA 1.777 63.002 61.300 -0.126 0.000 1.327 475 I CB -0.765 37.173 38.000 -0.104 0.000 1.034 475 I HN 0.403 nan 8.210 nan 0.000 0.405 476 H N -0.155 118.866 119.070 -0.083 0.000 2.390 476 H HA -0.213 4.343 4.556 -0.000 0.000 0.298 476 H C 2.548 177.831 175.328 -0.074 0.000 1.106 476 H CA 1.344 57.352 56.048 -0.066 0.000 1.297 476 H CB 0.001 29.741 29.762 -0.037 0.000 1.375 476 H HN 0.222 nan 8.280 nan 0.000 0.509 477 R N 0.372 120.890 120.500 0.031 0.000 2.062 477 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 477 R C 2.293 178.538 176.300 -0.090 0.000 1.136 477 R CA 1.331 57.410 56.100 -0.036 0.000 0.948 477 R CB -0.177 30.090 30.300 -0.056 0.000 0.845 477 R HN 0.095 nan 8.270 nan 0.000 0.430 478 V N 1.564 121.362 119.914 -0.194 0.000 2.287 478 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 478 V C 2.408 178.457 176.094 -0.075 0.000 1.053 478 V CA 1.808 64.009 62.300 -0.165 0.000 1.027 478 V CB -0.494 31.197 31.823 -0.220 0.000 0.646 478 V HN 0.352 nan 8.190 nan 0.000 0.447 479 L N -0.247 120.948 121.223 -0.046 0.000 2.013 479 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 479 L C 2.490 179.356 176.870 -0.005 0.000 1.073 479 L CA 1.915 56.751 54.840 -0.007 0.000 0.753 479 L CB -0.916 41.162 42.059 0.031 0.000 0.890 479 L HN 0.356 nan 8.230 nan 0.000 0.432 480 D N 0.031 120.428 120.400 -0.004 0.000 2.158 480 D HA -0.246 4.394 4.640 -0.000 0.000 0.197 480 D C 2.114 178.409 176.300 -0.007 0.000 0.995 480 D CA 1.506 55.502 54.000 -0.006 0.000 0.846 480 D CB -0.045 40.750 40.800 -0.008 0.000 0.941 480 D HN 0.326 nan 8.370 nan 0.000 0.456 481 K N 0.629 121.018 120.400 -0.017 0.000 2.103 481 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 481 K C 2.265 178.857 176.600 -0.014 0.000 1.052 481 K CA 0.583 56.860 56.287 -0.016 0.000 0.945 481 K CB -0.106 32.376 32.500 -0.029 0.000 0.722 481 K HN 0.071 nan 8.250 nan 0.000 0.443 482 I N 1.314 121.872 120.570 -0.019 0.000 2.335 482 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 482 I C 1.839 177.953 176.117 -0.004 0.000 1.129 482 I CA 1.305 62.594 61.300 -0.018 0.000 1.402 482 I CB -0.379 37.610 38.000 -0.020 0.000 1.069 482 I HN 0.278 nan 8.210 nan 0.000 0.424 483 T N -0.059 114.497 114.554 0.004 0.000 2.777 483 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 483 T C 1.489 176.206 174.700 0.029 0.000 1.040 483 T CA 1.338 63.448 62.100 0.016 0.000 1.141 483 T CB -0.253 68.624 68.868 0.015 0.000 0.868 483 T HN 0.313 nan 8.240 nan 0.000 0.444 484 D N 1.136 121.553 120.400 0.028 0.000 2.117 484 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 484 D C 2.345 178.686 176.300 0.068 0.000 0.987 484 D CA 1.228 55.258 54.000 0.049 0.000 0.829 484 D CB -0.666 40.157 40.800 0.038 0.000 0.961 484 D HN 0.324 nan 8.370 nan 0.000 0.460 485 T N 1.568 116.137 114.554 0.025 0.000 2.652 485 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 485 T C 2.261 176.988 174.700 0.046 0.000 1.039 485 T CA 0.657 62.758 62.100 0.002 0.000 1.153 485 T CB -0.415 68.433 68.868 -0.034 0.000 0.863 485 T HN 0.111 nan 8.240 nan 0.000 0.428 486 L N 0.434 121.676 121.223 0.033 0.000 1.970 486 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 486 L C 2.623 179.532 176.870 0.064 0.000 1.071 486 L CA 1.159 56.020 54.840 0.036 0.000 0.751 486 L CB -0.606 41.466 42.059 0.021 0.000 0.889 486 L HN 0.223 nan 8.230 nan 0.000 0.432 487 I N -0.610 120.002 120.570 0.071 0.000 2.248 487 I HA -0.367 3.803 4.170 -0.000 0.000 0.248 487 I C 2.570 178.734 176.117 0.079 0.000 1.107 487 I CA 1.630 62.972 61.300 0.071 0.000 1.373 487 I CB -1.388 36.657 38.000 0.075 0.000 1.055 487 I HN 0.453 nan 8.210 nan 0.000 0.418 488 H N 1.351 120.425 119.070 0.007 0.000 2.256 488 H HA -0.134 4.422 4.556 0.000 0.000 0.299 488 H C 2.368 177.696 175.328 0.001 0.000 1.071 488 H CA 1.642 57.693 56.048 0.004 0.000 1.280 488 H CB -0.511 29.253 29.762 0.002 0.000 1.370 488 H HN 0.208 nan 8.280 nan 0.000 0.490 489 L N 0.175 121.567 121.223 0.283 0.000 2.270 489 L HA -0.240 4.100 4.340 -0.000 0.000 0.217 489 L C 2.759 179.679 176.870 0.083 0.000 1.107 489 L CA 1.127 56.071 54.840 0.174 0.000 0.772 489 L CB -0.196 41.916 42.059 0.087 0.000 0.902 489 L HN 0.377 nan 8.230 nan 0.000 0.439 490 M N -2.287 117.344 119.600 0.052 0.000 2.394 490 M HA -0.019 4.461 4.480 -0.000 0.000 0.266 490 M C 2.302 178.592 176.300 -0.016 0.000 1.098 490 M CA 1.104 56.414 55.300 0.016 0.000 1.149 490 M CB -0.147 32.461 32.600 0.013 0.000 1.369 490 M HN 0.260 nan 8.290 nan 0.000 0.450 491 A N -0.234 122.557 122.820 -0.049 0.000 1.970 491 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 491 A C 2.004 179.537 177.584 -0.085 0.000 1.170 491 A CA 1.033 53.017 52.037 -0.088 0.000 0.645 491 A CB -0.267 18.649 19.000 -0.141 0.000 0.816 491 A HN 0.139 nan 8.150 nan 0.000 0.447 492 K N 0.291 120.646 120.400 -0.075 0.000 2.611 492 K HA 0.162 4.482 4.320 -0.000 0.000 0.193 492 K C 0.818 177.418 176.600 0.000 0.000 1.026 492 K CA 0.764 57.034 56.287 -0.029 0.000 1.063 492 K CB -0.345 32.191 32.500 0.060 0.000 0.839 492 K HN 0.433 nan 8.250 nan 0.000 0.505 493 A N -1.744 121.071 122.820 -0.008 0.000 2.600 493 A HA 0.435 4.755 4.320 -0.000 0.000 0.252 493 A C 1.075 178.654 177.584 -0.009 0.000 1.200 493 A CA 0.626 52.663 52.037 0.000 0.000 0.981 493 A CB 0.545 19.552 19.000 0.010 0.000 1.207 493 A HN 0.288 nan 8.150 nan 0.000 0.577 494 G N -0.015 108.772 108.800 -0.021 0.000 2.397 494 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.211 494 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.211 494 G C 0.305 175.185 174.900 -0.032 0.000 1.077 494 G CA -0.229 44.857 45.100 -0.024 0.000 0.649 494 G HN 0.598 nan 8.290 nan 0.000 0.511 495 L N 3.037 124.241 121.223 -0.031 0.000 2.742 495 L HA 0.129 4.469 4.340 -0.000 0.000 0.297 495 L C 1.893 178.724 176.870 -0.064 0.000 1.238 495 L CA 0.953 55.768 54.840 -0.041 0.000 0.895 495 L CB -0.289 41.747 42.059 -0.038 0.000 1.166 495 L HN 0.724 nan 8.230 nan 0.000 0.494 496 T N 0.595 115.107 114.554 -0.070 0.000 2.680 496 T HA 0.155 4.505 4.350 -0.000 0.000 0.314 496 T C 1.337 175.945 174.700 -0.153 0.000 1.045 496 T CA -0.500 61.546 62.100 -0.090 0.000 1.025 496 T CB 0.711 69.532 68.868 -0.078 0.000 1.000 496 T HN 0.476 nan 8.240 nan 0.000 0.535 497 L N 0.213 121.322 121.223 -0.190 0.000 1.994 497 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 497 L C 3.314 179.792 176.870 -0.652 0.000 1.071 497 L CA 1.803 56.431 54.840 -0.354 0.000 0.745 497 L CB -0.782 41.128 42.059 -0.249 0.000 0.892 497 L HN 0.834 nan 8.230 nan 0.000 0.431 498 Q N -0.075 119.489 119.800 -0.395 0.000 2.096 498 Q HA -0.308 4.032 4.340 -0.000 0.000 0.208 498 Q C 2.280 178.174 176.000 -0.177 0.000 0.993 498 Q CA 2.052 57.704 55.803 -0.252 0.000 0.862 498 Q CB -0.050 28.649 28.738 -0.065 0.000 0.915 498 Q HN 0.541 nan 8.270 nan 0.000 0.416 499 Q N -0.343 119.375 119.800 -0.136 0.000 2.084 499 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 499 Q C 2.163 178.128 176.000 -0.059 0.000 0.978 499 Q CA 1.666 57.428 55.803 -0.068 0.000 0.844 499 Q CB -0.046 28.661 28.738 -0.052 0.000 0.898 499 Q HN 0.510 nan 8.270 nan 0.000 0.426 500 Q N -0.332 119.396 119.800 -0.121 0.000 2.030 500 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 500 Q C 1.826 177.850 176.000 0.040 0.000 0.986 500 Q CA 1.651 57.419 55.803 -0.058 0.000 0.843 500 Q CB -0.264 28.419 28.738 -0.092 0.000 0.904 500 Q HN 0.607 nan 8.270 nan 0.000 0.420 501 H N 0.471 119.546 119.070 0.007 0.000 2.251 501 H HA -0.183 4.373 4.556 -0.000 0.000 0.294 501 H C 2.417 177.753 175.328 0.013 0.000 1.078 501 H CA 1.347 57.400 56.048 0.008 0.000 1.246 501 H CB -0.052 29.713 29.762 0.005 0.000 1.358 501 H HN 0.295 nan 8.280 nan 0.000 0.488 502 Q N 0.507 120.399 119.800 0.154 0.000 2.062 502 Q HA -0.235 4.105 4.340 -0.000 0.000 0.209 502 Q C 2.463 178.505 176.000 0.069 0.000 0.996 502 Q CA 1.431 57.286 55.803 0.087 0.000 0.859 502 Q CB -0.278 28.494 28.738 0.057 0.000 0.920 502 Q HN 0.408 nan 8.270 nan 0.000 0.415 503 R N 0.547 121.081 120.500 0.056 0.000 2.120 503 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 503 R C 2.297 178.633 176.300 0.060 0.000 1.123 503 R CA 0.706 56.837 56.100 0.052 0.000 0.975 503 R CB -0.161 30.162 30.300 0.037 0.000 0.866 503 R HN 0.210 nan 8.270 nan 0.000 0.446 504 L N 0.671 121.934 121.223 0.067 0.000 1.955 504 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 504 L C 2.305 179.213 176.870 0.063 0.000 1.072 504 L CA 2.349 57.227 54.840 0.064 0.000 0.755 504 L CB -0.900 41.203 42.059 0.074 0.000 0.888 504 L HN 0.188 nan 8.230 nan 0.000 0.432 505 A N -0.968 121.890 122.820 0.062 0.000 1.884 505 A HA -0.351 3.969 4.320 -0.000 0.000 0.219 505 A C 2.180 179.801 177.584 0.062 0.000 1.197 505 A CA 2.342 54.411 52.037 0.054 0.000 0.637 505 A CB -0.931 18.097 19.000 0.047 0.000 0.827 505 A HN 0.726 nan 8.150 nan 0.000 0.450 506 Q N -0.686 119.154 119.800 0.067 0.000 2.152 506 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 506 Q C 2.132 178.198 176.000 0.110 0.000 0.985 506 Q CA 1.692 57.543 55.803 0.080 0.000 0.863 506 Q CB -0.391 28.394 28.738 0.079 0.000 0.904 506 Q HN 0.732 nan 8.270 nan 0.000 0.422 507 L N -0.091 121.197 121.223 0.108 0.000 2.044 507 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 507 L C 2.284 179.235 176.870 0.135 0.000 1.075 507 L CA 0.789 55.712 54.840 0.139 0.000 0.747 507 L CB -0.384 41.727 42.059 0.087 0.000 0.903 507 L HN 0.218 nan 8.230 nan 0.000 0.435 508 L N -0.378 120.901 121.223 0.094 0.000 2.127 508 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 508 L C 2.441 179.363 176.870 0.088 0.000 1.089 508 L CA 1.059 55.949 54.840 0.084 0.000 0.757 508 L CB -0.429 41.667 42.059 0.062 0.000 0.899 508 L HN 0.298 nan 8.230 nan 0.000 0.434 509 L N -0.546 120.728 121.223 0.084 0.000 2.291 509 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 509 L C 2.406 179.331 176.870 0.093 0.000 1.120 509 L CA 0.452 55.336 54.840 0.072 0.000 0.799 509 L CB -0.257 41.834 42.059 0.053 0.000 0.925 509 L HN 0.274 nan 8.230 nan 0.000 0.446 510 I N -0.095 120.552 120.570 0.128 0.000 2.315 510 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 510 I C 2.423 178.619 176.117 0.132 0.000 1.117 510 I CA 1.330 62.715 61.300 0.142 0.000 1.404 510 I CB -1.020 37.103 38.000 0.206 0.000 1.071 510 I HN 0.268 nan 8.210 nan 0.000 0.419 511 L N 0.345 121.646 121.223 0.130 0.000 2.349 511 L HA -0.209 4.131 4.340 -0.000 0.000 0.220 511 L C 2.692 179.621 176.870 0.099 0.000 1.130 511 L CA 1.180 56.083 54.840 0.106 0.000 0.791 511 L CB -0.692 41.426 42.059 0.098 0.000 0.918 511 L HN 0.290 nan 8.230 nan 0.000 0.444 512 S N -0.765 114.999 115.700 0.107 0.000 2.345 512 S HA -0.237 4.233 4.470 -0.000 0.000 0.219 512 S C 2.052 176.747 174.600 0.159 0.000 1.031 512 S CA 1.054 59.317 58.200 0.104 0.000 0.984 512 S CB -0.300 62.942 63.200 0.069 0.000 0.874 512 S HN 0.576 nan 8.310 nan 0.000 0.451 513 H N 0.404 119.494 119.070 0.033 0.000 2.353 513 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 513 H C 2.103 177.472 175.328 0.068 0.000 1.090 513 H CA 1.724 57.801 56.048 0.048 0.000 1.327 513 H CB -0.152 29.610 29.762 -0.000 0.000 1.383 513 H HN 0.430 nan 8.280 nan 0.000 0.508 514 I N 0.368 120.949 120.570 0.019 0.000 2.127 514 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 514 I C 2.864 178.962 176.117 -0.032 0.000 1.075 514 I CA 0.921 62.166 61.300 -0.090 0.000 1.334 514 I CB -0.426 37.546 38.000 -0.047 0.000 1.040 514 I HN 0.250 nan 8.210 nan 0.000 0.405 515 R N 0.369 120.895 120.500 0.043 0.000 2.119 515 R HA -0.274 4.066 4.340 -0.000 0.000 0.246 515 R C 2.340 178.688 176.300 0.081 0.000 1.146 515 R CA 2.140 58.277 56.100 0.062 0.000 0.962 515 R CB -0.936 29.424 30.300 0.100 0.000 0.863 515 R HN 0.471 nan 8.270 nan 0.000 0.442 516 H N 0.120 119.207 119.070 0.028 0.000 2.293 516 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 516 H C 2.137 177.466 175.328 0.002 0.000 1.082 516 H CA 2.366 58.442 56.048 0.047 0.000 1.308 516 H CB -0.260 29.579 29.762 0.128 0.000 1.375 516 H HN 0.088 nan 8.280 nan 0.000 0.495 517 M N -0.869 118.662 119.600 -0.116 0.000 2.267 517 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 517 M C 2.566 178.742 176.300 -0.207 0.000 1.063 517 M CA 1.548 56.713 55.300 -0.225 0.000 1.090 517 M CB -0.176 32.264 32.600 -0.267 0.000 1.392 517 M HN 0.269 nan 8.290 nan 0.000 0.422 518 S N 0.547 116.144 115.700 -0.171 0.000 2.368 518 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 518 S C 1.654 176.161 174.600 -0.155 0.000 1.029 518 S CA 1.206 59.292 58.200 -0.190 0.000 0.988 518 S CB -0.183 62.920 63.200 -0.163 0.000 0.838 518 S HN 0.467 nan 8.310 nan 0.000 0.462 519 N N 1.441 120.078 118.700 -0.106 0.000 2.080 519 N HA -0.033 4.707 4.740 -0.000 0.000 0.189 519 N C 1.776 177.234 175.510 -0.086 0.000 1.036 519 N CA 0.989 54.003 53.050 -0.060 0.000 0.846 519 N CB -0.338 38.138 38.487 -0.018 0.000 1.015 519 N HN 0.350 nan 8.380 nan 0.000 0.423 520 K N 0.690 120.988 120.400 -0.170 0.000 2.032 520 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 520 K C 2.065 178.641 176.600 -0.040 0.000 1.048 520 K CA 1.187 57.399 56.287 -0.125 0.000 0.927 520 K CB -0.860 31.504 32.500 -0.227 0.000 0.712 520 K HN 0.261 nan 8.250 nan 0.000 0.441 521 G N 1.096 109.847 108.800 -0.082 0.000 2.448 521 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 521 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 521 G C 1.571 176.482 174.900 0.018 0.000 1.127 521 G CA 0.859 45.929 45.100 -0.050 0.000 0.766 521 G HN 0.218 nan 8.290 nan 0.000 0.552 522 M N 0.092 119.679 119.600 -0.022 0.000 2.156 522 M HA 0.126 4.606 4.480 -0.000 0.000 0.264 522 M C 2.335 178.704 176.300 0.115 0.000 1.067 522 M CA 1.110 56.422 55.300 0.021 0.000 1.131 522 M CB -0.063 32.484 32.600 -0.088 0.000 1.368 522 M HN 0.020 nan 8.290 nan 0.000 0.416 523 E N -0.452 119.797 120.200 0.082 0.000 2.118 523 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 523 E C 2.047 178.753 176.600 0.176 0.000 0.992 523 E CA 1.258 57.714 56.400 0.094 0.000 0.804 523 E CB -0.742 28.985 29.700 0.046 0.000 0.741 523 E HN 0.653 nan 8.360 nan 0.000 0.458 524 H N 0.903 120.019 119.070 0.076 0.000 2.256 524 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 524 H C 2.328 177.727 175.328 0.118 0.000 1.071 524 H CA 1.605 57.703 56.048 0.083 0.000 1.280 524 H CB -0.423 29.372 29.762 0.054 0.000 1.370 524 H HN 0.132 nan 8.280 nan 0.000 0.490 525 L N 0.606 122.078 121.223 0.415 0.000 2.043 525 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 525 L C 2.605 179.606 176.870 0.219 0.000 1.075 525 L CA 2.093 57.129 54.840 0.327 0.000 0.752 525 L CB -1.193 41.045 42.059 0.298 0.000 0.891 525 L HN 0.325 nan 8.230 nan 0.000 0.432 526 Y N -0.809 119.554 120.300 0.105 0.000 2.165 526 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 526 Y C 2.903 178.825 175.900 0.036 0.000 1.155 526 Y CA 1.947 60.093 58.100 0.077 0.000 1.164 526 Y CB -0.505 38.005 38.460 0.083 0.000 0.978 526 Y HN 0.381 nan 8.280 nan 0.000 0.513 527 S N -0.333 115.487 115.700 0.200 0.000 2.348 527 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 527 S C 2.031 176.597 174.600 -0.057 0.000 1.033 527 S CA 1.719 59.954 58.200 0.058 0.000 1.010 527 S CB -0.346 62.834 63.200 -0.034 0.000 0.891 527 S HN 0.499 nan 8.310 nan 0.000 0.442 528 M N 1.430 120.977 119.600 -0.088 0.000 2.202 528 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 528 M C 2.212 178.483 176.300 -0.049 0.000 1.063 528 M CA 1.595 56.858 55.300 -0.062 0.000 1.097 528 M CB -1.239 31.364 32.600 0.006 0.000 1.382 528 M HN 0.458 nan 8.290 nan 0.000 0.413 529 K N -0.422 119.935 120.400 -0.072 0.000 2.217 529 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 529 K C 1.854 178.356 176.600 -0.162 0.000 1.051 529 K CA 0.979 57.195 56.287 -0.118 0.000 0.952 529 K CB 0.049 32.449 32.500 -0.167 0.000 0.736 529 K HN 0.297 nan 8.250 nan 0.000 0.453 530 C N 1.141 120.331 119.300 -0.184 0.000 2.500 530 C HA 0.145 4.605 4.460 -0.000 0.000 0.273 530 C C 1.660 176.606 174.990 -0.074 0.000 1.428 530 C CA 0.347 59.279 59.018 -0.143 0.000 1.766 530 C CB -0.472 27.208 27.740 -0.100 0.000 1.817 530 C HN 0.384 nan 8.230 nan 0.000 0.543 531 K N 0.744 121.106 120.400 -0.063 0.000 2.358 531 K HA 0.105 4.425 4.320 -0.000 0.000 0.197 531 K C -0.139 176.438 176.600 -0.038 0.000 1.025 531 K CA -0.011 56.251 56.287 -0.043 0.000 1.104 531 K CB 0.046 32.522 32.500 -0.039 0.000 0.855 531 K HN 0.405 nan 8.250 nan 0.000 0.531 532 N N 0.912 119.583 118.700 -0.048 0.000 2.696 532 N HA -0.143 4.597 4.740 -0.000 0.000 0.256 532 N C 0.094 175.587 175.510 -0.028 0.000 1.031 532 N CA 0.578 53.603 53.050 -0.041 0.000 0.730 532 N CB -1.189 37.275 38.487 -0.037 0.000 0.894 532 N HN 0.010 nan 8.380 nan 0.000 0.544 533 V N -1.482 118.420 119.914 -0.021 0.000 3.562 533 V HA 0.125 4.245 4.120 -0.000 0.000 0.270 533 V C 0.880 176.980 176.094 0.010 0.000 1.418 533 V CA 0.160 62.459 62.300 -0.003 0.000 1.033 533 V CB 1.362 33.188 31.823 0.004 0.000 0.820 533 V HN 0.289 nan 8.190 nan 0.000 0.441 534 V N 2.891 122.807 119.914 0.003 0.000 2.465 534 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 534 V C -2.129 173.943 176.094 -0.035 0.000 1.045 534 V CA -1.731 60.582 62.300 0.021 0.000 0.938 534 V CB 1.671 33.517 31.823 0.039 0.000 0.986 534 V HN 0.269 nan 8.190 nan 0.000 0.467 535 P HA 0.249 nan 4.420 nan 0.000 0.272 535 P C -1.000 176.108 177.300 -0.320 0.000 1.240 535 P CA -0.336 62.596 63.100 -0.279 0.000 0.791 535 P CB 0.343 31.729 31.700 -0.523 0.000 0.978 536 L N 1.674 122.680 121.223 -0.361 0.000 2.399 536 L HA 0.211 4.551 4.340 -0.000 0.000 0.257 536 L C -0.365 176.368 176.870 -0.229 0.000 1.236 536 L CA 0.315 55.023 54.840 -0.219 0.000 1.144 536 L CB -1.340 40.635 42.059 -0.140 0.000 1.379 536 L HN 0.318 nan 8.230 nan 0.000 0.414 537 Y N 1.108 121.406 120.300 -0.004 0.000 2.676 537 Y HA 0.081 4.631 4.550 0.000 0.000 0.338 537 Y C 1.259 177.142 175.900 -0.028 0.000 1.057 537 Y CA -1.015 57.081 58.100 -0.008 0.000 1.314 537 Y CB 0.462 38.923 38.460 0.002 0.000 1.164 537 Y HN 0.586 nan 8.280 nan 0.000 0.509 538 D N 1.186 121.653 120.400 0.112 0.000 2.172 538 D HA -0.287 4.353 4.640 -0.000 0.000 0.196 538 D C 1.780 178.086 176.300 0.010 0.000 0.999 538 D CA 1.312 55.338 54.000 0.043 0.000 0.856 538 D CB -0.150 40.668 40.800 0.030 0.000 0.934 538 D HN 0.545 nan 8.370 nan 0.000 0.453 539 L N -0.811 120.419 121.223 0.012 0.000 2.005 539 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 539 L C 2.480 179.262 176.870 -0.146 0.000 1.072 539 L CA 0.837 55.642 54.840 -0.058 0.000 0.744 539 L CB -0.253 41.776 42.059 -0.050 0.000 0.895 539 L HN 0.078 nan 8.230 nan 0.000 0.433 540 L N -0.411 120.743 121.223 -0.116 0.000 2.042 540 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 540 L C 2.298 179.044 176.870 -0.205 0.000 1.076 540 L CA 1.616 56.324 54.840 -0.221 0.000 0.749 540 L CB -0.579 41.461 42.059 -0.032 0.000 0.893 540 L HN 0.180 nan 8.230 nan 0.000 0.432 541 L N -0.193 120.994 121.223 -0.061 0.000 2.131 541 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 541 L C 2.497 179.331 176.870 -0.060 0.000 1.092 541 L CA 2.007 56.827 54.840 -0.034 0.000 0.759 541 L CB -1.082 40.977 42.059 -0.000 0.000 0.903 541 L HN 0.597 nan 8.230 nan 0.000 0.435 542 E N -0.709 119.432 120.200 -0.098 0.000 2.046 542 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 542 E C 1.990 178.507 176.600 -0.139 0.000 0.982 542 E CA 0.717 57.064 56.400 -0.087 0.000 0.800 542 E CB 0.088 29.740 29.700 -0.080 0.000 0.756 542 E HN 0.252 nan 8.360 nan 0.000 0.449 543 M N 0.644 120.039 119.600 -0.342 0.000 2.700 543 M HA -0.018 4.462 4.480 -0.000 0.000 0.249 543 M C 1.718 177.835 176.300 -0.305 0.000 1.082 543 M CA 0.578 55.539 55.300 -0.565 0.000 1.077 543 M CB -0.200 31.509 32.600 -1.485 0.000 1.477 543 M HN 0.249 nan 8.290 nan 0.000 0.529 544 L N 0.083 121.233 121.223 -0.121 0.000 2.433 544 L HA 0.177 4.517 4.340 -0.000 0.000 0.200 544 L C 1.130 178.106 176.870 0.176 0.000 1.059 544 L CA 1.357 56.261 54.840 0.106 0.000 0.835 544 L CB -0.220 41.905 42.059 0.109 0.000 1.076 544 L HN -0.026 nan 8.230 nan 0.000 0.481 545 D N 0.336 120.804 120.400 0.112 0.000 2.390 545 D HA 0.041 4.681 4.640 -0.000 0.000 0.235 545 D C 1.673 178.041 176.300 0.113 0.000 1.040 545 D CA 0.895 54.971 54.000 0.127 0.000 0.923 545 D CB 0.335 41.185 40.800 0.083 0.000 0.886 545 D HN 0.482 nan 8.370 nan 0.000 0.532 546 A N -0.759 122.152 122.820 0.152 0.000 2.115 546 A HA -0.027 4.293 4.320 -0.000 0.000 0.211 546 A C 1.423 179.090 177.584 0.139 0.000 1.169 546 A CA 0.421 52.537 52.037 0.131 0.000 0.787 546 A CB -0.150 18.933 19.000 0.139 0.000 0.858 546 A HN 0.155 nan 8.150 nan 0.000 0.474 547 H N -0.804 118.306 119.070 0.067 0.000 2.551 547 H HA 0.226 4.782 4.556 -0.000 0.000 0.266 547 H C 0.750 176.050 175.328 -0.046 0.000 0.964 547 H CA 0.551 56.626 56.048 0.044 0.000 1.180 547 H CB 0.036 29.857 29.762 0.099 0.000 1.408 547 H HN 0.457 nan 8.280 nan 0.000 0.563 548 R N -0.497 120.022 120.500 0.032 0.000 3.989 548 R HA -0.194 4.146 4.340 -0.000 0.000 0.335 548 R C -0.483 175.548 176.300 -0.448 0.000 1.223 548 R CA 0.610 56.596 56.100 -0.190 0.000 0.962 548 R CB -2.214 27.983 30.300 -0.173 0.000 1.393 548 R HN 0.257 nan 8.270 nan 0.000 0.554 549 L N -0.862 120.226 121.223 -0.225 0.000 2.559 549 L HA 0.144 4.484 4.340 -0.000 0.000 0.282 549 L C 0.445 177.005 176.870 -0.517 0.000 1.232 549 L CA 0.726 55.395 54.840 -0.285 0.000 0.885 549 L CB 0.265 42.232 42.059 -0.154 0.000 1.131 549 L HN 0.041 nan 8.230 nan 0.000 0.498 550 H N 0.000 118.910 119.070 -0.267 0.000 2.539 550 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 550 H CA 0.000 55.875 56.048 -0.289 0.000 1.023 550 H CB 0.000 29.703 29.762 -0.098 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496