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 2v9p_1_L DATA FIRST_RESID 301 DATA SEQUENCE TLNESXXXXK FDFGTMVQWA YDHKYAEESK IAYEYALAAG SDSNARAFLA DATA SEQUENCE TNSQAKHVKD CATMVRHYLR AETQALSMPA YIKARCKLAT GEGSWKSILT DATA SEQUENCE FFNYQNIELI TFINALKLWL KGIPKKNCLA FIGPPNTGKS MLCNSLIHFL DATA SEQUENCE GGSVLSFANH KSHFWLASLA DTRAALVDDA THACWRYFDT YLRNALDGYP DATA SEQUENCE VSIDRKHKAA VQIKAPPLLV TSNIDVQAED RYLYLHSRVQ TFRFEQPCXX DATA SEQUENCE XXXXXPFNIT DADWKSFFVR LWGRLDLI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.715 174.700 0.025 0.000 1.109 301 T CA 0.000 62.132 62.100 0.053 0.000 1.349 301 T CB 0.000 68.953 68.868 0.141 0.000 0.612 302 L N 3.906 125.130 121.223 0.002 0.000 2.372 302 L HA 0.546 4.886 4.340 0.000 0.000 0.274 302 L C 0.444 177.309 176.870 -0.008 0.000 0.988 302 L CA -0.801 54.035 54.840 -0.007 0.000 0.833 302 L CB 1.740 43.786 42.059 -0.021 0.000 1.236 302 L HN 0.612 nan 8.230 nan 0.000 0.410 303 N N 1.431 120.128 118.700 -0.005 0.000 2.203 303 N HA 0.133 4.873 4.740 0.000 0.000 0.207 303 N C 0.066 175.547 175.510 -0.049 0.000 1.130 303 N CA 0.026 53.069 53.050 -0.013 0.000 0.861 303 N CB 1.461 39.948 38.487 0.001 0.000 1.005 303 N HN 0.650 nan 8.380 nan 0.000 0.507 304 E N -0.135 120.039 120.200 -0.043 0.000 2.419 304 E HA 0.455 4.805 4.350 0.000 0.000 0.222 304 E C -0.737 175.835 176.600 -0.047 0.000 0.826 304 E CA -0.449 55.920 56.400 -0.051 0.000 0.903 304 E CB 1.456 31.133 29.700 -0.038 0.000 1.838 304 E HN -0.116 nan 8.360 nan 0.000 0.403 311 F N 3.368 123.340 119.950 0.038 0.000 2.424 311 F HA 0.442 4.969 4.527 0.000 0.000 0.356 311 F C -0.233 175.601 175.800 0.058 0.000 1.110 311 F CA -0.418 57.610 58.000 0.047 0.000 1.161 311 F CB 0.788 39.804 39.000 0.027 0.000 1.115 311 F HN 0.549 nan 8.300 nan 0.000 0.507 312 D N 5.726 125.739 120.400 -0.646 0.000 2.349 312 D HA 0.118 4.758 4.640 0.000 0.000 0.232 312 D C 0.607 176.368 176.300 -0.898 0.000 1.071 312 D CA -0.359 53.304 54.000 -0.562 0.000 0.832 312 D CB 0.592 41.253 40.800 -0.231 0.000 1.086 312 D HN 0.459 nan 8.370 nan 0.000 0.504 313 F N 3.669 123.138 119.950 -0.802 0.000 2.046 313 F HA 0.007 4.534 4.527 0.000 0.000 0.297 313 F C 2.196 177.872 175.800 -0.206 0.000 1.123 313 F CA 2.298 60.014 58.000 -0.474 0.000 1.199 313 F CB -0.578 38.376 39.000 -0.077 0.000 0.972 313 F HN 0.514 nan 8.300 nan 0.000 0.474 314 G N -0.935 107.820 108.800 -0.075 0.000 2.550 314 G HA2 -0.335 3.625 3.960 0.000 0.000 0.222 314 G HA3 -0.335 3.625 3.960 0.000 0.000 0.222 314 G C 1.570 176.394 174.900 -0.127 0.000 1.113 314 G CA 1.675 46.723 45.100 -0.087 0.000 0.748 314 G HN 0.454 nan 8.290 nan 0.000 0.585 315 T N 0.486 114.958 114.554 -0.136 0.000 2.737 315 T HA -0.071 4.279 4.350 0.000 0.000 0.265 315 T C 2.255 176.959 174.700 0.007 0.000 1.038 315 T CA 1.291 63.366 62.100 -0.043 0.000 1.144 315 T CB -0.195 68.652 68.868 -0.034 0.000 0.866 315 T HN 0.301 nan 8.240 nan 0.000 0.434 316 M N 1.233 120.755 119.600 -0.131 0.000 2.065 316 M HA -0.151 4.329 4.480 0.000 0.000 0.259 316 M C 2.196 178.437 176.300 -0.099 0.000 1.069 316 M CA 1.680 56.827 55.300 -0.255 0.000 1.110 316 M CB -0.442 31.878 32.600 -0.465 0.000 1.328 316 M HN 0.082 nan 8.290 nan 0.000 0.405 317 V N 0.672 120.425 119.914 -0.269 0.000 2.282 317 V HA -0.330 3.790 4.120 0.000 0.000 0.249 317 V C 2.535 178.673 176.094 0.074 0.000 1.057 317 V CA 1.975 64.192 62.300 -0.138 0.000 1.032 317 V CB -1.165 30.532 31.823 -0.211 0.000 0.645 317 V HN 0.571 nan 8.190 nan 0.000 0.447 318 Q N -1.132 118.706 119.800 0.063 0.000 2.014 318 Q HA -0.296 4.044 4.340 0.000 0.000 0.207 318 Q C 2.015 178.149 176.000 0.222 0.000 0.993 318 Q CA 2.745 58.617 55.803 0.115 0.000 0.850 318 Q CB -0.556 28.232 28.738 0.083 0.000 0.916 318 Q HN 0.860 nan 8.270 nan 0.000 0.417 319 W N 0.798 122.142 121.300 0.073 0.000 2.318 319 W HA -0.254 4.406 4.660 0.000 0.000 0.313 319 W C 2.179 178.799 176.519 0.168 0.000 1.221 319 W CA 2.688 60.127 57.345 0.158 0.000 1.266 319 W CB -0.520 29.046 29.460 0.176 0.000 1.150 319 W HN 0.160 nan 8.180 nan 0.000 0.496 320 A N -0.350 122.482 122.820 0.021 0.000 1.858 320 A HA -0.251 4.069 4.320 0.000 0.000 0.216 320 A C 1.937 179.392 177.584 -0.215 0.000 1.190 320 A CA 1.691 53.560 52.037 -0.280 0.000 0.617 320 A CB -1.811 17.213 19.000 0.040 0.000 0.827 320 A HN 0.643 nan 8.150 nan 0.000 0.443 321 Y N 1.245 121.478 120.300 -0.112 0.000 2.151 321 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 321 Y C 1.834 177.624 175.900 -0.184 0.000 1.166 321 Y CA 2.283 60.331 58.100 -0.085 0.000 1.163 321 Y CB -0.214 38.241 38.460 -0.009 0.000 0.974 321 Y HN 0.353 nan 8.280 nan 0.000 0.511 322 D N -1.009 119.302 120.400 -0.148 0.000 2.178 322 D HA -0.173 4.467 4.640 0.000 0.000 0.201 322 D C 1.641 177.597 176.300 -0.573 0.000 0.980 322 D CA 1.595 55.413 54.000 -0.304 0.000 0.842 322 D CB -0.407 40.303 40.800 -0.151 0.000 0.948 322 D HN 0.620 nan 8.370 nan 0.000 0.472 323 H N -0.073 118.539 119.070 -0.764 0.000 2.539 323 H HA 0.117 4.673 4.556 0.000 0.000 0.269 323 H C 0.464 175.165 175.328 -1.044 0.000 0.980 323 H CA 0.195 55.606 56.048 -1.062 0.000 1.152 323 H CB 0.701 29.393 29.762 -1.783 0.000 1.407 323 H HN -0.105 nan 8.280 nan 0.000 0.564 324 K N -0.088 119.933 120.400 -0.630 0.000 3.209 324 K HA -0.211 4.109 4.320 0.000 0.000 0.289 324 K C -1.007 175.461 176.600 -0.221 0.000 1.191 324 K CA 0.367 56.409 56.287 -0.408 0.000 0.851 324 K CB -2.519 29.788 32.500 -0.320 0.000 1.242 324 K HN 0.483 nan 8.250 nan 0.000 0.480 325 Y N -0.606 119.588 120.300 -0.177 0.000 2.486 325 Y HA 0.311 4.861 4.550 0.000 0.000 0.348 325 Y C 1.398 177.250 175.900 -0.080 0.000 1.000 325 Y CA -0.409 57.612 58.100 -0.131 0.000 1.253 325 Y CB 1.012 39.356 38.460 -0.193 0.000 1.140 325 Y HN 0.175 nan 8.280 nan 0.000 0.526 326 A N 2.245 125.133 122.820 0.113 0.000 2.503 326 A HA 0.180 4.500 4.320 0.000 0.000 0.263 326 A C 0.150 177.768 177.584 0.056 0.000 1.258 326 A CA -0.219 51.855 52.037 0.062 0.000 0.936 326 A CB 0.168 19.188 19.000 0.034 0.000 1.070 326 A HN 0.523 nan 8.150 nan 0.000 0.522 327 E N 0.943 121.186 120.200 0.071 0.000 2.055 327 E HA 0.198 4.548 4.350 0.000 0.000 0.274 327 E C 0.297 176.923 176.600 0.044 0.000 0.949 327 E CA -0.251 56.174 56.400 0.042 0.000 0.775 327 E CB 0.761 30.476 29.700 0.026 0.000 1.097 327 E HN 0.478 nan 8.360 nan 0.000 0.404 328 E N 1.399 121.626 120.200 0.045 0.000 2.095 328 E HA -0.311 4.039 4.350 0.000 0.000 0.212 328 E C 1.647 178.285 176.600 0.064 0.000 1.044 328 E CA 2.111 58.547 56.400 0.059 0.000 0.857 328 E CB -0.027 29.704 29.700 0.052 0.000 0.764 328 E HN 0.430 nan 8.360 nan 0.000 0.462 329 S N 0.859 116.585 115.700 0.043 0.000 2.353 329 S HA -0.267 4.203 4.470 0.000 0.000 0.222 329 S C 2.036 176.666 174.600 0.050 0.000 1.035 329 S CA 2.033 60.256 58.200 0.039 0.000 1.025 329 S CB -0.150 63.053 63.200 0.005 0.000 0.902 329 S HN 0.211 nan 8.310 nan 0.000 0.440 330 K N 0.490 120.894 120.400 0.008 0.000 2.002 330 K HA -0.019 4.301 4.320 0.000 0.000 0.209 330 K C 2.193 178.773 176.600 -0.033 0.000 1.048 330 K CA 1.704 57.964 56.287 -0.045 0.000 0.930 330 K CB -0.480 31.916 32.500 -0.173 0.000 0.714 330 K HN 0.521 nan 8.250 nan 0.000 0.438 331 I N 1.220 121.797 120.570 0.012 0.000 2.113 331 I HA -0.374 3.796 4.170 0.000 0.000 0.242 331 I C 2.511 178.740 176.117 0.186 0.000 1.064 331 I CA 1.627 63.029 61.300 0.170 0.000 1.320 331 I CB -0.489 37.601 38.000 0.150 0.000 1.028 331 I HN 0.377 nan 8.210 nan 0.000 0.406 332 A N -0.313 122.591 122.820 0.139 0.000 1.908 332 A HA -0.291 4.029 4.320 0.000 0.000 0.218 332 A C 2.266 179.991 177.584 0.235 0.000 1.181 332 A CA 1.875 54.018 52.037 0.177 0.000 0.627 332 A CB -1.009 18.119 19.000 0.214 0.000 0.818 332 A HN 0.559 nan 8.150 nan 0.000 0.445 333 Y N 0.259 120.606 120.300 0.079 0.000 2.153 333 Y HA -0.075 4.475 4.550 0.000 0.000 0.289 333 Y C 2.275 178.215 175.900 0.068 0.000 1.127 333 Y CA 2.097 60.233 58.100 0.061 0.000 1.131 333 Y CB -0.406 38.065 38.460 0.019 0.000 0.995 333 Y HN 0.348 nan 8.280 nan 0.000 0.505 334 E N -0.863 119.365 120.200 0.047 0.000 2.204 334 E HA -0.212 4.138 4.350 0.000 0.000 0.195 334 E C 1.838 178.497 176.600 0.100 0.000 0.990 334 E CA 1.267 57.692 56.400 0.041 0.000 0.821 334 E CB -0.559 29.215 29.700 0.124 0.000 0.750 334 E HN 0.603 nan 8.360 nan 0.000 0.477 335 Y N -0.158 120.022 120.300 -0.201 0.000 2.184 335 Y HA 0.030 4.580 4.550 0.000 0.000 0.290 335 Y C 2.094 177.787 175.900 -0.344 0.000 1.129 335 Y CA 1.188 58.895 58.100 -0.655 0.000 1.144 335 Y CB -0.679 37.247 38.460 -0.891 0.000 0.995 335 Y HN 0.094 nan 8.280 nan 0.000 0.513 336 A N -0.292 122.491 122.820 -0.062 0.000 2.024 336 A HA -0.164 4.156 4.320 0.000 0.000 0.220 336 A C 2.256 179.741 177.584 -0.165 0.000 1.164 336 A CA 1.742 53.754 52.037 -0.042 0.000 0.643 336 A CB -0.972 18.068 19.000 0.067 0.000 0.806 336 A HN 0.518 nan 8.150 nan 0.000 0.451 337 L N -0.984 120.088 121.223 -0.251 0.000 2.034 337 L HA 0.015 4.355 4.340 0.000 0.000 0.203 337 L C 2.110 178.862 176.870 -0.197 0.000 1.074 337 L CA 0.709 55.403 54.840 -0.244 0.000 0.748 337 L CB -0.402 41.461 42.059 -0.327 0.000 0.905 337 L HN 0.326 nan 8.230 nan 0.000 0.439 338 A N -0.206 122.484 122.820 -0.217 0.000 3.065 338 A HA 0.390 4.710 4.320 0.000 0.000 0.262 338 A C 0.982 178.337 177.584 -0.383 0.000 1.901 338 A CA 0.889 52.787 52.037 -0.231 0.000 1.475 338 A CB -0.702 18.192 19.000 -0.176 0.000 0.984 338 A HN 0.450 nan 8.150 nan 0.000 0.618 339 A N -0.400 122.257 122.820 -0.271 0.000 2.167 339 A HA 0.453 4.773 4.320 0.000 0.000 0.184 339 A C 1.664 179.151 177.584 -0.162 0.000 1.675 339 A CA 0.794 52.669 52.037 -0.269 0.000 1.215 339 A CB -0.257 18.603 19.000 -0.233 0.000 1.427 339 A HN 0.975 nan 8.150 nan 0.000 0.457 340 G N 0.581 109.310 108.800 -0.118 0.000 3.262 340 G HA2 0.345 4.305 3.960 0.000 0.000 0.228 340 G HA3 0.345 4.305 3.960 0.000 0.000 0.228 340 G C 0.636 175.495 174.900 -0.067 0.000 1.197 340 G CA 1.220 46.273 45.100 -0.078 0.000 0.819 340 G HN 1.102 nan 8.290 nan 0.000 0.531 341 S N -1.740 113.908 115.700 -0.085 0.000 2.927 341 S HA 0.159 4.629 4.470 0.000 0.000 0.246 341 S C -0.745 173.809 174.600 -0.076 0.000 0.907 341 S CA -0.429 57.733 58.200 -0.062 0.000 1.326 341 S CB 0.476 63.651 63.200 -0.041 0.000 1.216 341 S HN 0.150 nan 8.310 nan 0.000 0.652 342 D N 1.802 122.127 120.400 -0.126 0.000 2.686 342 D HA 0.348 4.988 4.640 0.000 0.000 0.249 342 D C 0.805 177.024 176.300 -0.135 0.000 1.260 342 D CA 0.003 53.916 54.000 -0.144 0.000 0.910 342 D CB 2.366 43.012 40.800 -0.257 0.000 1.323 342 D HN 0.129 nan 8.370 nan 0.000 0.561 343 S N 3.303 118.961 115.700 -0.070 0.000 2.402 343 S HA -0.174 4.296 4.470 0.000 0.000 0.229 343 S C 1.522 176.117 174.600 -0.009 0.000 1.021 343 S CA 0.669 58.848 58.200 -0.036 0.000 0.974 343 S CB -0.050 63.143 63.200 -0.011 0.000 0.800 343 S HN 0.519 nan 8.310 nan 0.000 0.484 344 N N 2.302 121.000 118.700 -0.003 0.000 2.216 344 N HA 0.102 4.842 4.740 0.000 0.000 0.183 344 N C 1.739 177.331 175.510 0.137 0.000 1.017 344 N CA 1.267 54.385 53.050 0.112 0.000 0.861 344 N CB -0.626 37.935 38.487 0.123 0.000 0.986 344 N HN 0.453 nan 8.380 nan 0.000 0.428 345 A N 0.638 123.312 122.820 -0.243 0.000 1.877 345 A HA -0.094 4.226 4.320 0.000 0.000 0.216 345 A C 2.257 179.763 177.584 -0.130 0.000 1.186 345 A CA 1.200 52.890 52.037 -0.578 0.000 0.620 345 A CB -0.622 17.741 19.000 -1.061 0.000 0.822 345 A HN 0.304 nan 8.150 nan 0.000 0.443 346 R N -0.664 119.769 120.500 -0.112 0.000 2.096 346 R HA -0.192 4.148 4.340 0.000 0.000 0.240 346 R C 2.452 178.757 176.300 0.007 0.000 1.139 346 R CA 1.525 57.597 56.100 -0.046 0.000 0.952 346 R CB -0.454 29.817 30.300 -0.048 0.000 0.854 346 R HN 0.522 nan 8.270 nan 0.000 0.436 347 A N 0.432 123.294 122.820 0.071 0.000 1.908 347 A HA -0.228 4.093 4.320 0.000 0.000 0.218 347 A C 1.952 179.579 177.584 0.073 0.000 1.181 347 A CA 1.457 53.565 52.037 0.119 0.000 0.627 347 A CB -0.795 18.336 19.000 0.219 0.000 0.818 347 A HN 0.499 nan 8.150 nan 0.000 0.445 348 F N 0.787 120.686 119.950 -0.086 0.000 2.065 348 F HA -0.217 4.310 4.527 0.000 0.000 0.298 348 F C 1.780 177.414 175.800 -0.277 0.000 1.112 348 F CA 2.061 59.773 58.000 -0.482 0.000 1.212 348 F CB -0.443 38.408 39.000 -0.248 0.000 0.975 348 F HN 0.145 nan 8.300 nan 0.000 0.476 349 L N -0.128 120.895 121.223 -0.333 0.000 2.353 349 L HA -0.139 4.201 4.340 0.000 0.000 0.220 349 L C 2.653 179.357 176.870 -0.276 0.000 1.133 349 L CA 0.808 55.425 54.840 -0.371 0.000 0.798 349 L CB -1.016 40.957 42.059 -0.144 0.000 0.922 349 L HN 0.338 nan 8.230 nan 0.000 0.445 350 A N -0.362 122.340 122.820 -0.197 0.000 1.930 350 A HA -0.049 4.271 4.320 0.000 0.000 0.215 350 A C 1.458 178.961 177.584 -0.135 0.000 1.176 350 A CA 1.034 52.996 52.037 -0.124 0.000 0.632 350 A CB -0.759 18.208 19.000 -0.055 0.000 0.819 350 A HN 0.433 nan 8.150 nan 0.000 0.445 351 T N -1.673 112.769 114.554 -0.187 0.000 2.932 351 T HA 0.101 4.451 4.350 0.000 0.000 0.312 351 T C 0.611 175.230 174.700 -0.134 0.000 1.071 351 T CA 0.168 62.192 62.100 -0.125 0.000 1.128 351 T CB 0.496 69.287 68.868 -0.128 0.000 0.984 351 T HN 0.232 nan 8.240 nan 0.000 0.549 352 N N 0.909 119.577 118.700 -0.054 0.000 2.395 352 N HA 0.006 4.746 4.740 0.000 0.000 0.175 352 N C 1.244 176.720 175.510 -0.057 0.000 1.029 352 N CA 0.837 53.851 53.050 -0.060 0.000 0.897 352 N CB -0.019 38.447 38.487 -0.034 0.000 0.991 352 N HN 0.822 nan 8.380 nan 0.000 0.441 353 S N 1.298 116.984 115.700 -0.023 0.000 2.849 353 S HA 0.089 4.559 4.470 0.000 0.000 0.244 353 S C 1.274 175.856 174.600 -0.031 0.000 1.297 353 S CA -0.579 57.575 58.200 -0.076 0.000 1.241 353 S CB -0.130 62.978 63.200 -0.154 0.000 0.958 353 S HN 0.311 nan 8.310 nan 0.000 0.489 354 Q N 1.280 121.064 119.800 -0.026 0.000 2.119 354 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 354 Q C 2.118 178.218 176.000 0.167 0.000 0.972 354 Q CA 1.307 57.101 55.803 -0.015 0.000 0.847 354 Q CB -0.803 27.543 28.738 -0.655 0.000 0.903 354 Q HN 0.642 nan 8.270 nan 0.000 0.433 355 A N 2.318 125.171 122.820 0.054 0.000 1.892 355 A HA -0.276 4.044 4.320 0.000 0.000 0.218 355 A C 2.185 179.812 177.584 0.071 0.000 1.188 355 A CA 2.024 54.104 52.037 0.072 0.000 0.631 355 A CB -0.694 18.318 19.000 0.020 0.000 0.822 355 A HN 0.423 nan 8.150 nan 0.000 0.447 356 K N -1.493 118.895 120.400 -0.020 0.000 2.097 356 K HA -0.223 4.097 4.320 0.000 0.000 0.206 356 K C 1.987 178.583 176.600 -0.006 0.000 1.049 356 K CA 1.588 57.827 56.287 -0.079 0.000 0.933 356 K CB -0.281 32.085 32.500 -0.224 0.000 0.717 356 K HN 0.673 nan 8.250 nan 0.000 0.442 357 H N -0.194 119.012 119.070 0.226 0.000 2.357 357 H HA -0.083 4.473 4.556 0.000 0.000 0.301 357 H C 2.285 177.842 175.328 0.381 0.000 1.082 357 H CA 1.521 57.814 56.048 0.408 0.000 1.342 357 H CB -0.226 29.839 29.762 0.506 0.000 1.389 357 H HN 0.032 nan 8.280 nan 0.000 0.511 358 V N 1.322 121.471 119.914 0.391 0.000 2.255 358 V HA -0.267 3.853 4.120 0.000 0.000 0.247 358 V C 2.645 178.848 176.094 0.182 0.000 1.051 358 V CA 2.009 64.451 62.300 0.237 0.000 1.018 358 V CB -0.471 31.484 31.823 0.221 0.000 0.641 358 V HN 0.295 nan 8.190 nan 0.000 0.445 359 K N 0.045 120.534 120.400 0.149 0.000 2.015 359 K HA -0.294 4.027 4.320 0.000 0.000 0.216 359 K C 1.892 178.563 176.600 0.118 0.000 1.052 359 K CA 2.485 58.830 56.287 0.096 0.000 0.937 359 K CB -0.382 32.151 32.500 0.055 0.000 0.719 359 K HN 0.446 nan 8.250 nan 0.000 0.446 360 D N -0.002 120.504 120.400 0.177 0.000 2.149 360 D HA -0.190 4.450 4.640 0.000 0.000 0.198 360 D C 1.938 178.488 176.300 0.416 0.000 0.990 360 D CA 1.030 55.181 54.000 0.251 0.000 0.839 360 D CB -0.446 40.461 40.800 0.179 0.000 0.948 360 D HN 0.310 nan 8.370 nan 0.000 0.460 361 C N 0.328 119.866 119.300 0.398 0.000 2.429 361 C HA -0.029 4.431 4.460 0.000 0.000 0.277 361 C C 2.789 177.821 174.990 0.070 0.000 1.262 361 C CA 1.246 60.355 59.018 0.151 0.000 1.733 361 C CB -1.115 26.650 27.740 0.041 0.000 2.010 361 C HN 0.356 nan 8.230 nan 0.000 0.483 362 A N -0.086 122.775 122.820 0.067 0.000 1.858 362 A HA -0.152 4.168 4.320 0.000 0.000 0.216 362 A C 2.259 179.805 177.584 -0.064 0.000 1.190 362 A CA 2.741 54.787 52.037 0.016 0.000 0.617 362 A CB -1.531 17.482 19.000 0.021 0.000 0.827 362 A HN 0.611 nan 8.150 nan 0.000 0.443 363 T N -0.274 114.223 114.554 -0.095 0.000 2.592 363 T HA -0.301 4.049 4.350 0.000 0.000 0.267 363 T C 1.909 176.326 174.700 -0.471 0.000 1.060 363 T CA 2.269 64.189 62.100 -0.300 0.000 1.167 363 T CB -0.360 68.388 68.868 -0.201 0.000 0.863 363 T HN 0.323 nan 8.240 nan 0.000 0.431 364 M N 0.571 120.045 119.600 -0.211 0.000 2.080 364 M HA -0.050 4.430 4.480 0.000 0.000 0.260 364 M C 2.264 178.329 176.300 -0.392 0.000 1.068 364 M CA 1.205 56.346 55.300 -0.265 0.000 1.109 364 M CB -0.760 31.820 32.600 -0.033 0.000 1.342 364 M HN 0.112 nan 8.290 nan 0.000 0.405 365 V N -0.103 119.743 119.914 -0.113 0.000 2.270 365 V HA -0.279 3.841 4.120 0.000 0.000 0.245 365 V C 2.288 178.410 176.094 0.047 0.000 1.043 365 V CA 1.859 64.203 62.300 0.074 0.000 1.014 365 V CB -0.737 31.153 31.823 0.112 0.000 0.645 365 V HN 0.428 nan 8.190 nan 0.000 0.447 366 R N -0.755 119.720 120.500 -0.041 0.000 2.119 366 R HA -0.239 4.101 4.340 0.000 0.000 0.246 366 R C 2.271 178.596 176.300 0.041 0.000 1.146 366 R CA 1.985 58.070 56.100 -0.026 0.000 0.962 366 R CB -0.773 29.474 30.300 -0.088 0.000 0.863 366 R HN 0.569 nan 8.270 nan 0.000 0.442 367 H N -0.154 118.873 119.070 -0.072 0.000 2.290 367 H HA -0.135 4.421 4.556 0.000 0.000 0.298 367 H C 2.081 177.412 175.328 0.006 0.000 1.087 367 H CA 1.626 57.618 56.048 -0.094 0.000 1.291 367 H CB -0.805 28.815 29.762 -0.237 0.000 1.369 367 H HN 0.370 nan 8.280 nan 0.000 0.492 368 Y N 0.401 120.827 120.300 0.210 0.000 2.114 368 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 368 Y C 2.906 178.908 175.900 0.170 0.000 1.143 368 Y CA 0.389 58.578 58.100 0.149 0.000 1.135 368 Y CB -0.331 38.200 38.460 0.118 0.000 0.980 368 Y HN 0.015 nan 8.280 nan 0.000 0.499 369 L N -0.246 121.184 121.223 0.344 0.000 2.017 369 L HA -0.248 4.092 4.340 0.000 0.000 0.208 369 L C 2.651 179.613 176.870 0.153 0.000 1.073 369 L CA 1.389 56.360 54.840 0.219 0.000 0.745 369 L CB -0.512 41.622 42.059 0.125 0.000 0.894 369 L HN 0.192 nan 8.230 nan 0.000 0.432 370 R N 0.322 120.906 120.500 0.138 0.000 2.082 370 R HA -0.201 4.139 4.340 0.000 0.000 0.234 370 R C 2.345 178.710 176.300 0.107 0.000 1.136 370 R CA 1.771 57.936 56.100 0.108 0.000 0.935 370 R CB -0.375 29.989 30.300 0.107 0.000 0.842 370 R HN 0.327 nan 8.270 nan 0.000 0.430 371 A N 1.156 124.052 122.820 0.126 0.000 1.978 371 A HA -0.229 4.091 4.320 0.000 0.000 0.220 371 A C 1.975 179.620 177.584 0.101 0.000 1.170 371 A CA 1.840 53.938 52.037 0.102 0.000 0.636 371 A CB -0.636 18.432 19.000 0.112 0.000 0.810 371 A HN 0.757 nan 8.150 nan 0.000 0.448 372 E N -1.399 118.879 120.200 0.130 0.000 2.158 372 E HA -0.097 4.253 4.350 0.000 0.000 0.191 372 E C 1.700 178.360 176.600 0.099 0.000 0.982 372 E CA 1.397 57.864 56.400 0.113 0.000 0.823 372 E CB -0.536 29.252 29.700 0.146 0.000 0.766 372 E HN 0.351 nan 8.360 nan 0.000 0.468 373 T N 1.159 115.777 114.554 0.107 0.000 2.812 373 T HA -0.086 4.264 4.350 0.000 0.000 0.264 373 T C 1.774 176.540 174.700 0.110 0.000 1.042 373 T CA 1.300 63.477 62.100 0.128 0.000 1.140 373 T CB -0.078 68.871 68.868 0.136 0.000 0.870 373 T HN 0.255 nan 8.240 nan 0.000 0.445 374 Q N 0.547 120.386 119.800 0.065 0.000 2.437 374 Q HA 0.078 4.418 4.340 0.000 0.000 0.210 374 Q C 2.285 178.294 176.000 0.016 0.000 0.972 374 Q CA 0.948 56.763 55.803 0.019 0.000 0.903 374 Q CB -0.148 28.598 28.738 0.012 0.000 0.967 374 Q HN 0.497 nan 8.270 nan 0.000 0.486 375 A N 0.549 123.393 122.820 0.041 0.000 2.132 375 A HA 0.133 4.453 4.320 0.000 0.000 0.213 375 A C 0.977 178.585 177.584 0.040 0.000 1.154 375 A CA -0.074 51.983 52.037 0.034 0.000 0.753 375 A CB 0.004 19.028 19.000 0.039 0.000 0.826 375 A HN 0.177 nan 8.150 nan 0.000 0.469 376 L N 1.535 122.797 121.223 0.065 0.000 2.439 376 L HA 0.235 4.575 4.340 0.000 0.000 0.269 376 L C 1.127 178.037 176.870 0.066 0.000 1.179 376 L CA -0.400 54.493 54.840 0.088 0.000 0.828 376 L CB 0.806 42.960 42.059 0.157 0.000 1.106 376 L HN 0.355 nan 8.230 nan 0.000 0.467 377 S N 1.765 117.507 115.700 0.069 0.000 2.596 377 S HA 0.054 4.524 4.470 0.000 0.000 0.260 377 S C 0.858 175.506 174.600 0.080 0.000 1.336 377 S CA -0.577 57.655 58.200 0.052 0.000 0.993 377 S CB 0.654 63.887 63.200 0.055 0.000 0.923 377 S HN 0.679 nan 8.310 nan 0.000 0.567 378 M N 1.593 121.216 119.600 0.038 0.000 2.117 378 M HA 0.118 4.599 4.480 0.000 0.000 0.262 378 M C -1.431 174.957 176.300 0.147 0.000 1.065 378 M CA 0.974 56.307 55.300 0.055 0.000 1.114 378 M CB -1.897 30.695 32.600 -0.014 0.000 1.361 378 M HN 0.520 nan 8.290 nan 0.000 0.408 379 P HA -0.078 nan 4.420 nan 0.000 0.214 379 P C 1.246 178.733 177.300 0.311 0.000 1.163 379 P CA 2.325 65.530 63.100 0.175 0.000 0.883 379 P CB -0.392 31.392 31.700 0.139 0.000 0.788 380 A N -1.461 121.498 122.820 0.231 0.000 1.940 380 A HA -0.254 4.066 4.320 0.000 0.000 0.219 380 A C 2.322 180.009 177.584 0.173 0.000 1.176 380 A CA 1.697 53.849 52.037 0.192 0.000 0.631 380 A CB -1.952 17.128 19.000 0.134 0.000 0.814 380 A HN 0.201 nan 8.150 nan 0.000 0.446 381 Y N 0.163 120.497 120.300 0.057 0.000 2.163 381 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 381 Y C 1.986 177.878 175.900 -0.014 0.000 1.136 381 Y CA 1.823 59.925 58.100 0.003 0.000 1.147 381 Y CB -0.248 38.200 38.460 -0.021 0.000 0.987 381 Y HN 0.251 nan 8.280 nan 0.000 0.509 382 I N 0.436 121.081 120.570 0.125 0.000 2.286 382 I HA -0.305 3.865 4.170 0.000 0.000 0.248 382 I C 2.551 178.703 176.117 0.058 0.000 1.115 382 I CA 1.611 62.929 61.300 0.030 0.000 1.392 382 I CB -0.411 37.721 38.000 0.221 0.000 1.065 382 I HN 0.168 nan 8.210 nan 0.000 0.418 383 K N 1.174 121.695 120.400 0.202 0.000 2.113 383 K HA -0.243 4.077 4.320 0.000 0.000 0.208 383 K C 2.101 178.660 176.600 -0.069 0.000 1.047 383 K CA 1.674 57.993 56.287 0.054 0.000 0.928 383 K CB -0.102 32.436 32.500 0.064 0.000 0.716 383 K HN 0.347 nan 8.250 nan 0.000 0.446 384 A N 1.050 123.785 122.820 -0.142 0.000 1.929 384 A HA -0.070 4.250 4.320 0.000 0.000 0.216 384 A C 1.884 179.273 177.584 -0.325 0.000 1.176 384 A CA 0.836 52.740 52.037 -0.222 0.000 0.628 384 A CB -0.241 18.610 19.000 -0.250 0.000 0.816 384 A HN 0.198 nan 8.150 nan 0.000 0.444 385 R N -0.581 119.618 120.500 -0.500 0.000 2.189 385 R HA -0.027 4.313 4.340 0.000 0.000 0.218 385 R C 1.931 177.976 176.300 -0.425 0.000 1.074 385 R CA 1.109 56.811 56.100 -0.664 0.000 0.991 385 R CB -1.418 28.204 30.300 -1.128 0.000 0.883 385 R HN 0.602 nan 8.270 nan 0.000 0.457 386 C N 0.485 119.709 119.300 -0.128 0.000 2.475 386 C HA 0.086 4.546 4.460 0.000 0.000 0.279 386 C C 2.562 177.590 174.990 0.064 0.000 1.322 386 C CA 0.166 59.274 59.018 0.150 0.000 1.734 386 C CB -0.314 27.530 27.740 0.175 0.000 2.005 386 C HN 0.438 nan 8.230 nan 0.000 0.495 387 K N 0.404 120.787 120.400 -0.030 0.000 2.097 387 K HA -0.063 4.257 4.320 0.000 0.000 0.205 387 K C 1.876 178.452 176.600 -0.039 0.000 1.050 387 K CA 0.862 57.125 56.287 -0.040 0.000 0.938 387 K CB -0.271 32.185 32.500 -0.072 0.000 0.718 387 K HN 0.379 nan 8.250 nan 0.000 0.442 388 L N 0.478 121.655 121.223 -0.076 0.000 2.478 388 L HA 0.097 4.437 4.340 0.000 0.000 0.223 388 L C 0.169 177.031 176.870 -0.014 0.000 1.140 388 L CA 0.416 55.208 54.840 -0.081 0.000 0.842 388 L CB -0.274 41.689 42.059 -0.160 0.000 0.953 388 L HN -0.074 nan 8.230 nan 0.000 0.452 389 A N -0.187 122.667 122.820 0.056 0.000 2.303 389 A HA 0.624 4.944 4.320 0.000 0.000 0.320 389 A C -0.351 177.316 177.584 0.138 0.000 1.192 389 A CA -0.288 51.842 52.037 0.154 0.000 0.821 389 A CB 0.819 20.023 19.000 0.340 0.000 1.188 389 A HN 0.262 nan 8.150 nan 0.000 0.492 390 T N 0.414 115.035 114.554 0.112 0.000 2.901 390 T HA 0.927 5.277 4.350 0.000 0.000 0.293 390 T C 0.208 174.957 174.700 0.082 0.000 1.084 390 T CA 0.041 62.192 62.100 0.084 0.000 1.008 390 T CB 1.962 70.861 68.868 0.051 0.000 1.170 390 T HN 2.195 nan 8.240 nan 0.000 0.509 391 G N 0.507 109.345 108.800 0.064 0.000 2.346 391 G HA2 0.166 4.126 3.960 0.000 0.000 0.294 391 G HA3 0.166 4.126 3.960 0.000 0.000 0.294 391 G C -1.711 173.213 174.900 0.041 0.000 1.294 391 G CA -1.022 44.107 45.100 0.049 0.000 0.962 391 G HN 0.602 nan 8.290 nan 0.000 0.508 392 E N 0.702 120.918 120.200 0.026 0.000 2.238 392 E HA 0.430 4.780 4.350 0.000 0.000 0.264 392 E C 0.477 177.085 176.600 0.013 0.000 1.136 392 E CA 0.880 57.289 56.400 0.014 0.000 0.929 392 E CB 0.691 30.390 29.700 -0.001 0.000 1.010 392 E HN 1.042 nan 8.360 nan 0.000 0.440 393 G N 1.137 109.953 108.800 0.027 0.000 2.643 393 G HA2 0.422 4.382 3.960 0.000 0.000 0.305 393 G HA3 0.422 4.382 3.960 0.000 0.000 0.305 393 G C -0.907 174.022 174.900 0.047 0.000 1.387 393 G CA -0.380 44.742 45.100 0.036 0.000 0.982 393 G HN 0.279 nan 8.290 nan 0.000 0.501 394 S N 1.350 117.065 115.700 0.025 0.000 2.536 394 S HA 0.482 4.952 4.470 0.000 0.000 0.271 394 S C 0.475 175.101 174.600 0.044 0.000 1.134 394 S CA -0.805 57.426 58.200 0.052 0.000 0.897 394 S CB 0.785 63.950 63.200 -0.059 0.000 1.094 394 S HN 0.827 nan 8.310 nan 0.000 0.473 395 W N 4.621 125.903 121.300 -0.031 0.000 2.519 395 W HA 0.156 4.816 4.660 0.000 0.000 0.266 395 W C 1.002 177.489 176.519 -0.054 0.000 1.253 395 W CA 0.278 57.616 57.345 -0.012 0.000 1.274 395 W CB -0.744 28.781 29.460 0.108 0.000 1.114 395 W HN 0.627 nan 8.180 nan 0.000 0.596 396 K N 1.190 121.140 120.400 -0.750 0.000 2.127 396 K HA -0.239 4.081 4.320 0.000 0.000 0.208 396 K C 2.301 178.655 176.600 -0.410 0.000 1.047 396 K CA 1.970 57.837 56.287 -0.700 0.000 0.927 396 K CB -0.663 31.498 32.500 -0.564 0.000 0.716 396 K HN 0.197 nan 8.250 nan 0.000 0.450 397 S N 1.013 116.519 115.700 -0.325 0.000 2.368 397 S HA -0.180 4.290 4.470 0.000 0.000 0.226 397 S C 2.015 176.409 174.600 -0.345 0.000 1.044 397 S CA 1.565 59.578 58.200 -0.312 0.000 1.062 397 S CB -0.191 62.840 63.200 -0.283 0.000 0.931 397 S HN 0.270 nan 8.310 nan 0.000 0.440 398 I N 0.918 121.265 120.570 -0.372 0.000 2.233 398 I HA -0.079 4.091 4.170 0.000 0.000 0.243 398 I C 2.387 178.292 176.117 -0.352 0.000 1.093 398 I CA 0.800 61.799 61.300 -0.501 0.000 1.380 398 I CB -0.483 37.078 38.000 -0.731 0.000 1.067 398 I HN 0.314 nan 8.210 nan 0.000 0.413 399 L N 1.076 122.227 121.223 -0.120 0.000 2.013 399 L HA -0.247 4.093 4.340 0.000 0.000 0.212 399 L C 2.651 179.488 176.870 -0.056 0.000 1.073 399 L CA 2.686 57.541 54.840 0.025 0.000 0.753 399 L CB -1.137 40.888 42.059 -0.056 0.000 0.890 399 L HN 0.444 nan 8.230 nan 0.000 0.432 400 T N -2.837 111.614 114.554 -0.170 0.000 2.788 400 T HA -0.236 4.114 4.350 0.000 0.000 0.268 400 T C 1.803 176.433 174.700 -0.116 0.000 1.044 400 T CA 1.322 63.320 62.100 -0.170 0.000 1.139 400 T CB -1.105 67.600 68.868 -0.271 0.000 0.867 400 T HN 0.336 nan 8.240 nan 0.000 0.454 401 F N 1.851 121.607 119.950 -0.323 0.000 2.095 401 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 401 F C 1.753 177.430 175.800 -0.204 0.000 1.104 401 F CA 0.520 58.356 58.000 -0.273 0.000 1.232 401 F CB -0.717 38.023 39.000 -0.433 0.000 0.987 401 F HN 0.050 nan 8.300 nan 0.000 0.475 402 F N 1.042 120.807 119.950 -0.308 0.000 2.095 402 F HA -0.220 4.307 4.527 0.000 0.000 0.298 402 F C 2.544 178.178 175.800 -0.277 0.000 1.104 402 F CA 1.630 59.401 58.000 -0.382 0.000 1.232 402 F CB -1.558 37.319 39.000 -0.206 0.000 0.987 402 F HN 0.087 nan 8.300 nan 0.000 0.475 403 N N -1.040 117.685 118.700 0.041 0.000 2.205 403 N HA -0.259 4.481 4.740 0.000 0.000 0.186 403 N C 1.921 177.432 175.510 0.002 0.000 1.015 403 N CA 1.167 54.224 53.050 0.011 0.000 0.862 403 N CB -0.401 38.088 38.487 0.003 0.000 0.986 403 N HN 0.288 nan 8.380 nan 0.000 0.429 404 Y N 1.852 122.046 120.300 -0.177 0.000 2.263 404 Y HA -0.045 4.505 4.550 -0.000 0.000 0.292 404 Y C 2.006 177.778 175.900 -0.213 0.000 1.130 404 Y CA 1.317 59.324 58.100 -0.155 0.000 1.179 404 Y CB -0.129 38.283 38.460 -0.080 0.000 0.998 404 Y HN -0.008 nan 8.280 nan 0.000 0.532 405 Q N 0.396 119.877 119.800 -0.532 0.000 2.403 405 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 405 Q C -0.152 175.677 176.000 -0.285 0.000 0.932 405 Q CA 0.561 55.994 55.803 -0.617 0.000 0.945 405 Q CB -0.160 27.960 28.738 -1.030 0.000 1.045 405 Q HN 0.521 nan 8.270 nan 0.000 0.511 406 N N 0.726 119.324 118.700 -0.171 0.000 2.783 406 N HA -0.135 4.605 4.740 0.000 0.000 0.247 406 N C -0.650 174.862 175.510 0.003 0.000 1.089 406 N CA 0.637 53.651 53.050 -0.060 0.000 0.690 406 N CB -1.537 36.917 38.487 -0.054 0.000 0.991 406 N HN 0.328 nan 8.380 nan 0.000 0.552 407 I N -2.032 118.550 120.570 0.021 0.000 2.493 407 I HA 0.478 4.648 4.170 0.000 0.000 0.298 407 I C 0.833 176.961 176.117 0.017 0.000 0.998 407 I CA -0.864 60.478 61.300 0.071 0.000 1.137 407 I CB 1.399 39.491 38.000 0.152 0.000 1.310 407 I HN -0.127 nan 8.210 nan 0.000 0.445 408 E N 2.101 122.331 120.200 0.050 0.000 2.376 408 E HA 0.028 4.378 4.350 0.000 0.000 0.266 408 E C 0.769 177.369 176.600 0.000 0.000 1.009 408 E CA -0.181 56.244 56.400 0.042 0.000 0.902 408 E CB 0.951 30.688 29.700 0.062 0.000 0.972 408 E HN 0.603 nan 8.360 nan 0.000 0.439 409 L N 5.990 127.227 121.223 0.024 0.000 2.046 409 L HA -0.137 4.203 4.340 0.000 0.000 0.208 409 L C 1.776 178.720 176.870 0.123 0.000 1.077 409 L CA 1.738 56.610 54.840 0.053 0.000 0.747 409 L CB -0.424 41.756 42.059 0.201 0.000 0.896 409 L HN 0.870 nan 8.230 nan 0.000 0.432 410 I N -1.503 119.132 120.570 0.107 0.000 2.226 410 I HA -0.303 3.867 4.170 0.000 0.000 0.245 410 I C 2.043 178.226 176.117 0.110 0.000 1.100 410 I CA 1.978 63.337 61.300 0.098 0.000 1.374 410 I CB -0.463 37.578 38.000 0.067 0.000 1.057 410 I HN 0.314 nan 8.210 nan 0.000 0.413 411 T N 1.181 115.811 114.554 0.126 0.000 2.699 411 T HA -0.263 4.087 4.350 0.000 0.000 0.268 411 T C 1.535 176.417 174.700 0.303 0.000 1.036 411 T CA 2.258 64.466 62.100 0.181 0.000 1.147 411 T CB -0.645 68.350 68.868 0.212 0.000 0.862 411 T HN 0.547 nan 8.240 nan 0.000 0.446 412 F N 1.296 121.290 119.950 0.072 0.000 2.128 412 F HA 0.078 4.605 4.527 0.000 0.000 0.295 412 F C 2.003 177.850 175.800 0.078 0.000 1.100 412 F CA 0.702 58.664 58.000 -0.064 0.000 1.260 412 F CB -0.373 38.246 39.000 -0.635 0.000 1.009 412 F HN 0.036 nan 8.300 nan 0.000 0.476 413 I N 0.748 121.453 120.570 0.225 0.000 2.118 413 I HA -0.421 3.749 4.170 0.000 0.000 0.241 413 I C 2.306 178.422 176.117 -0.003 0.000 1.070 413 I CA 1.993 63.374 61.300 0.135 0.000 1.327 413 I CB -0.825 37.243 38.000 0.113 0.000 1.034 413 I HN 0.278 nan 8.210 nan 0.000 0.405 414 N N 1.189 119.903 118.700 0.023 0.000 2.018 414 N HA -0.240 4.500 4.740 0.000 0.000 0.196 414 N C 1.812 177.319 175.510 -0.004 0.000 1.043 414 N CA 2.340 55.396 53.050 0.010 0.000 0.856 414 N CB -0.311 38.190 38.487 0.023 0.000 1.042 414 N HN 0.354 nan 8.380 nan 0.000 0.423 415 A N -0.014 122.804 122.820 -0.004 0.000 1.940 415 A HA -0.121 4.199 4.320 0.000 0.000 0.219 415 A C 2.212 179.779 177.584 -0.029 0.000 1.176 415 A CA 1.535 53.572 52.037 -0.001 0.000 0.631 415 A CB -0.940 18.110 19.000 0.084 0.000 0.814 415 A HN 0.443 nan 8.150 nan 0.000 0.446 416 L N 0.190 121.290 121.223 -0.205 0.000 2.027 416 L HA -0.131 4.209 4.340 0.000 0.000 0.206 416 L C 2.346 179.293 176.870 0.129 0.000 1.074 416 L CA 2.728 57.498 54.840 -0.116 0.000 0.745 416 L CB -0.712 41.155 42.059 -0.321 0.000 0.898 416 L HN 0.519 nan 8.230 nan 0.000 0.433 417 K N -0.763 119.667 120.400 0.049 0.000 2.034 417 K HA -0.219 4.101 4.320 0.000 0.000 0.214 417 K C 1.872 178.519 176.600 0.079 0.000 1.051 417 K CA 2.072 58.390 56.287 0.051 0.000 0.931 417 K CB -0.241 32.259 32.500 0.001 0.000 0.715 417 K HN 0.337 nan 8.250 nan 0.000 0.446 418 L N -0.376 120.898 121.223 0.083 0.000 2.217 418 L HA -0.119 4.221 4.340 0.000 0.000 0.211 418 L C 2.242 179.192 176.870 0.134 0.000 1.107 418 L CA 1.201 56.087 54.840 0.077 0.000 0.783 418 L CB -1.426 40.666 42.059 0.055 0.000 0.919 418 L HN 0.461 nan 8.230 nan 0.000 0.442 419 W N 1.335 122.626 121.300 -0.014 0.000 2.378 419 W HA -0.148 4.512 4.660 0.000 0.000 0.313 419 W C 2.371 178.902 176.519 0.021 0.000 1.197 419 W CA 1.143 58.494 57.345 0.010 0.000 1.304 419 W CB -0.263 29.211 29.460 0.024 0.000 1.148 419 W HN -0.032 nan 8.180 nan 0.000 0.494 420 L N 0.759 122.093 121.223 0.185 0.000 2.261 420 L HA -0.200 4.140 4.340 0.000 0.000 0.216 420 L C 2.074 178.893 176.870 -0.086 0.000 1.114 420 L CA 1.304 56.148 54.840 0.007 0.000 0.777 420 L CB -0.799 41.371 42.059 0.185 0.000 0.910 420 L HN -0.110 nan 8.230 nan 0.000 0.440 421 K N 0.250 120.621 120.400 -0.048 0.000 2.366 421 K HA 0.072 4.392 4.320 0.000 0.000 0.198 421 K C 1.261 177.794 176.600 -0.113 0.000 1.044 421 K CA 0.702 56.949 56.287 -0.067 0.000 0.973 421 K CB -0.154 32.326 32.500 -0.034 0.000 0.767 421 K HN 0.307 nan 8.250 nan 0.000 0.475 422 G N 1.333 110.031 108.800 -0.170 0.000 2.221 422 G HA2 -0.282 3.678 3.960 0.000 0.000 0.265 422 G HA3 -0.282 3.678 3.960 0.000 0.000 0.265 422 G C -0.021 174.807 174.900 -0.121 0.000 1.041 422 G CA 0.012 44.994 45.100 -0.196 0.000 0.807 422 G HN 0.255 nan 8.290 nan 0.000 0.502 423 I N 1.228 121.751 120.570 -0.078 0.000 2.556 423 I HA 0.161 4.331 4.170 0.000 0.000 0.284 423 I C -1.387 174.697 176.117 -0.054 0.000 1.114 423 I CA -1.953 59.311 61.300 -0.059 0.000 1.418 423 I CB 0.824 38.803 38.000 -0.034 0.000 1.394 423 I HN -0.057 nan 8.210 nan 0.000 0.552 424 P HA -0.007 nan 4.420 nan 0.000 0.267 424 P C 0.471 177.746 177.300 -0.042 0.000 1.201 424 P CA 0.559 63.612 63.100 -0.079 0.000 0.775 424 P CB 0.438 32.060 31.700 -0.130 0.000 0.854 425 K N 0.516 120.904 120.400 -0.021 0.000 3.548 425 K HA -0.290 4.030 4.320 0.000 0.000 0.310 425 K C 1.144 177.753 176.600 0.014 0.000 1.282 425 K CA 2.381 58.662 56.287 -0.010 0.000 1.008 425 K CB -2.924 29.551 32.500 -0.041 0.000 1.265 425 K HN 0.504 nan 8.250 nan 0.000 0.430 426 K N -0.089 120.331 120.400 0.033 0.000 2.414 426 K HA 0.290 4.610 4.320 0.000 0.000 0.204 426 K C 1.046 177.752 176.600 0.177 0.000 1.026 426 K CA 0.346 56.679 56.287 0.078 0.000 1.108 426 K CB 0.316 32.846 32.500 0.050 0.000 0.855 426 K HN 0.584 nan 8.250 nan 0.000 0.517 427 N N -0.319 118.468 118.700 0.146 0.000 2.336 427 N HA -0.009 4.731 4.740 0.000 0.000 0.189 427 N C -0.916 174.787 175.510 0.323 0.000 1.113 427 N CA 0.224 53.345 53.050 0.118 0.000 0.858 427 N CB 0.490 38.999 38.487 0.037 0.000 0.970 427 N HN 0.095 nan 8.380 nan 0.000 0.471 428 C N 1.434 120.984 119.300 0.416 0.000 2.727 428 C HA 0.452 4.912 4.460 0.000 0.000 0.369 428 C C -1.319 173.821 174.990 0.249 0.000 1.067 428 C CA -0.825 58.446 59.018 0.422 0.000 1.273 428 C CB -0.448 27.489 27.740 0.329 0.000 1.778 428 C HN 0.102 nan 8.230 nan 0.000 0.467 429 L N 5.931 127.256 121.223 0.170 0.000 2.287 429 L HA 0.776 5.116 4.340 0.000 0.000 0.287 429 L C 0.611 177.437 176.870 -0.072 0.000 1.022 429 L CA -0.225 54.571 54.840 -0.074 0.000 0.814 429 L CB 1.366 43.287 42.059 -0.229 0.000 1.217 429 L HN 0.772 nan 8.230 nan 0.000 0.420 430 A N 3.318 126.031 122.820 -0.179 0.000 2.306 430 A HA 0.824 5.144 4.320 0.000 0.000 0.314 430 A C -0.999 176.357 177.584 -0.381 0.000 1.164 430 A CA -0.249 51.737 52.037 -0.085 0.000 0.822 430 A CB 0.408 19.398 19.000 -0.016 0.000 1.130 430 A HN 0.536 nan 8.150 nan 0.000 0.496 431 F N 1.335 121.282 119.950 -0.005 0.000 2.477 431 F HA 0.606 5.133 4.527 0.000 0.000 0.335 431 F C -0.131 175.579 175.800 -0.150 0.000 1.130 431 F CA -0.198 57.690 58.000 -0.187 0.000 0.948 431 F CB 1.791 40.577 39.000 -0.355 0.000 1.154 431 F HN 0.299 nan 8.300 nan 0.000 0.439 432 I N 2.363 122.914 120.570 -0.030 0.000 2.533 432 I HA 0.831 5.001 4.170 0.000 0.000 0.290 432 I C -0.045 176.116 176.117 0.073 0.000 1.056 432 I CA -0.266 61.053 61.300 0.032 0.000 1.057 432 I CB 2.112 40.108 38.000 -0.006 0.000 1.240 432 I HN 0.733 nan 8.210 nan 0.000 0.423 433 G N 5.693 114.555 108.800 0.104 0.000 2.322 433 G HA2 0.406 4.366 3.960 0.000 0.000 0.295 433 G HA3 0.406 4.366 3.960 0.000 0.000 0.295 433 G C -3.407 171.561 174.900 0.114 0.000 1.369 433 G CA -0.767 44.407 45.100 0.125 0.000 0.821 433 G HN 0.236 nan 8.290 nan 0.000 0.536 434 P HA 0.331 nan 4.420 nan 0.000 0.274 434 P C -2.452 174.906 177.300 0.095 0.000 1.237 434 P CA -1.202 61.949 63.100 0.085 0.000 0.793 434 P CB -0.049 31.691 31.700 0.067 0.000 0.977 435 P HA -0.114 nan 4.420 nan 0.000 0.264 435 P C -0.085 177.264 177.300 0.082 0.000 1.179 435 P CA 0.810 63.957 63.100 0.079 0.000 0.763 435 P CB -0.334 31.402 31.700 0.061 0.000 0.806 436 N N 0.049 118.802 118.700 0.089 0.000 2.753 436 N HA -0.138 4.602 4.740 0.000 0.000 0.252 436 N C -0.324 175.255 175.510 0.115 0.000 1.071 436 N CA 0.911 54.012 53.050 0.084 0.000 0.690 436 N CB -1.292 37.226 38.487 0.052 0.000 0.906 436 N HN 0.591 nan 8.380 nan 0.000 0.552 437 T N -2.379 112.282 114.554 0.179 0.000 3.339 437 T HA 0.506 4.856 4.350 0.000 0.000 0.292 437 T C 1.200 176.137 174.700 0.396 0.000 1.012 437 T CA 0.391 62.635 62.100 0.240 0.000 0.937 437 T CB 0.666 69.683 68.868 0.248 0.000 1.164 437 T HN 0.910 nan 8.240 nan 0.000 0.509 438 G N 3.024 112.009 108.800 0.308 0.000 2.153 438 G HA2 -0.374 3.586 3.960 0.000 0.000 0.252 438 G HA3 -0.374 3.586 3.960 0.000 0.000 0.252 438 G C 0.931 176.062 174.900 0.385 0.000 0.994 438 G CA 0.683 45.956 45.100 0.288 0.000 0.698 438 G HN 0.743 nan 8.290 nan 0.000 0.521 439 K N -0.075 120.570 120.400 0.408 0.000 2.057 439 K HA 0.045 4.365 4.320 0.000 0.000 0.206 439 K C 2.323 178.982 176.600 0.097 0.000 1.050 439 K CA 1.493 57.941 56.287 0.268 0.000 0.935 439 K CB -0.512 32.079 32.500 0.151 0.000 0.715 439 K HN 0.225 nan 8.250 nan 0.000 0.439 440 S N 1.764 117.519 115.700 0.091 0.000 2.365 440 S HA -0.230 4.240 4.470 0.000 0.000 0.221 440 S C 1.950 176.567 174.600 0.029 0.000 1.037 440 S CA 2.027 60.259 58.200 0.053 0.000 1.060 440 S CB -0.433 62.798 63.200 0.051 0.000 0.974 440 S HN 0.476 nan 8.310 nan 0.000 0.427 441 M N 1.805 121.413 119.600 0.014 0.000 2.204 441 M HA -0.187 4.293 4.480 0.000 0.000 0.255 441 M C 1.818 178.083 176.300 -0.058 0.000 1.073 441 M CA 1.876 57.148 55.300 -0.046 0.000 1.084 441 M CB -1.153 31.383 32.600 -0.106 0.000 1.289 441 M HN 0.324 nan 8.290 nan 0.000 0.419 442 L N -0.008 121.184 121.223 -0.051 0.000 2.023 442 L HA -0.081 4.259 4.340 0.000 0.000 0.205 442 L C 2.357 179.244 176.870 0.029 0.000 1.073 442 L CA 2.022 56.849 54.840 -0.022 0.000 0.745 442 L CB -1.219 40.894 42.059 0.089 0.000 0.900 442 L HN 0.625 nan 8.230 nan 0.000 0.435 443 C N 0.153 119.405 119.300 -0.081 0.000 2.413 443 C HA -0.148 4.312 4.460 0.000 0.000 0.276 443 C C 2.525 177.527 174.990 0.021 0.000 1.248 443 C CA 1.350 60.313 59.018 -0.091 0.000 1.742 443 C CB -1.689 25.993 27.740 -0.097 0.000 2.017 443 C HN 0.669 nan 8.230 nan 0.000 0.481 444 N N 1.195 119.925 118.700 0.050 0.000 2.084 444 N HA -0.141 4.599 4.740 0.000 0.000 0.190 444 N C 1.981 177.571 175.510 0.133 0.000 1.030 444 N CA 1.919 55.022 53.050 0.088 0.000 0.849 444 N CB -0.161 38.366 38.487 0.068 0.000 1.012 444 N HN 0.652 nan 8.380 nan 0.000 0.423 445 S N 0.764 116.552 115.700 0.147 0.000 2.359 445 S HA -0.173 4.297 4.470 0.000 0.000 0.224 445 S C 1.911 176.653 174.600 0.237 0.000 1.035 445 S CA 0.867 59.227 58.200 0.267 0.000 1.018 445 S CB -0.739 62.687 63.200 0.376 0.000 0.876 445 S HN 0.219 nan 8.310 nan 0.000 0.448 446 L N 1.515 122.742 121.223 0.007 0.000 1.994 446 L HA 0.033 4.373 4.340 0.000 0.000 0.208 446 L C 2.395 179.209 176.870 -0.094 0.000 1.071 446 L CA 1.556 56.075 54.840 -0.535 0.000 0.745 446 L CB -0.848 40.869 42.059 -0.569 0.000 0.892 446 L HN 0.272 nan 8.230 nan 0.000 0.431 447 I N -0.508 120.091 120.570 0.049 0.000 2.208 447 I HA -0.339 3.831 4.170 0.000 0.000 0.245 447 I C 2.583 178.784 176.117 0.139 0.000 1.097 447 I CA 1.688 63.066 61.300 0.129 0.000 1.363 447 I CB -1.366 36.721 38.000 0.144 0.000 1.051 447 I HN 0.535 nan 8.210 nan 0.000 0.413 448 H N 0.659 119.778 119.070 0.080 0.000 2.253 448 H HA -0.289 4.267 4.556 0.000 0.000 0.296 448 H C 2.332 177.710 175.328 0.084 0.000 1.074 448 H CA 2.415 58.516 56.048 0.088 0.000 1.263 448 H CB -0.699 29.132 29.762 0.114 0.000 1.363 448 H HN 0.239 nan 8.280 nan 0.000 0.489 449 F N 1.460 121.509 119.950 0.166 0.000 2.115 449 F HA -0.230 4.297 4.527 0.000 0.000 0.300 449 F C 2.415 178.171 175.800 -0.072 0.000 1.092 449 F CA 1.572 59.610 58.000 0.064 0.000 1.245 449 F CB -0.675 38.347 39.000 0.036 0.000 0.995 449 F HN 0.135 nan 8.300 nan 0.000 0.481 450 L N -0.028 121.126 121.223 -0.116 0.000 2.552 450 L HA 0.141 4.481 4.340 0.000 0.000 0.227 450 L C 1.734 178.587 176.870 -0.029 0.000 1.146 450 L CA 0.634 55.403 54.840 -0.118 0.000 0.858 450 L CB -1.062 41.078 42.059 0.135 0.000 0.969 450 L HN 0.459 nan 8.230 nan 0.000 0.451 451 G N 0.269 109.007 108.800 -0.104 0.000 2.225 451 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 451 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 451 G C 0.611 175.532 174.900 0.035 0.000 1.024 451 G CA 0.096 45.157 45.100 -0.066 0.000 0.784 451 G HN 0.514 nan 8.290 nan 0.000 0.507 452 G N -0.482 108.356 108.800 0.062 0.000 2.611 452 G HA2 0.693 4.653 3.960 0.000 0.000 0.273 452 G HA3 0.693 4.653 3.960 0.000 0.000 0.273 452 G C 0.508 175.449 174.900 0.068 0.000 1.305 452 G CA 0.689 45.835 45.100 0.076 0.000 1.010 452 G HN 1.616 nan 8.290 nan 0.000 0.509 453 S N -2.098 113.648 115.700 0.076 0.000 2.600 453 S HA 0.678 5.148 4.470 0.000 0.000 0.300 453 S C -0.845 173.819 174.600 0.106 0.000 1.087 453 S CA -0.787 57.460 58.200 0.078 0.000 0.965 453 S CB 2.014 65.248 63.200 0.057 0.000 1.089 453 S HN 0.586 nan 8.310 nan 0.000 0.496 454 V N 2.064 122.044 119.914 0.110 0.000 2.398 454 V HA 0.474 4.594 4.120 0.000 0.000 0.286 454 V C -0.530 175.654 176.094 0.151 0.000 1.026 454 V CA -0.680 61.699 62.300 0.131 0.000 0.868 454 V CB 0.764 32.657 31.823 0.116 0.000 0.982 454 V HN 0.801 nan 8.190 nan 0.000 0.443 455 L N 3.541 124.884 121.223 0.200 0.000 2.329 455 L HA 0.657 4.997 4.340 0.000 0.000 0.279 455 L C -0.000 177.044 176.870 0.290 0.000 1.014 455 L CA -0.313 54.704 54.840 0.295 0.000 0.814 455 L CB 1.959 44.262 42.059 0.405 0.000 1.257 455 L HN 0.572 nan 8.230 nan 0.000 0.424 456 S N 2.563 118.417 115.700 0.255 0.000 2.530 456 S HA 0.399 4.869 4.470 0.000 0.000 0.322 456 S C -0.698 173.888 174.600 -0.023 0.000 1.085 456 S CA -0.425 57.840 58.200 0.108 0.000 1.096 456 S CB 0.962 64.192 63.200 0.049 0.000 0.988 456 S HN 0.429 nan 8.310 nan 0.000 0.466 457 F N 4.253 123.962 119.950 -0.401 0.000 2.368 457 F HA 0.572 5.099 4.527 0.000 0.000 0.362 457 F C 0.875 176.360 175.800 -0.525 0.000 1.137 457 F CA -0.750 56.701 58.000 -0.915 0.000 1.161 457 F CB -0.083 38.153 39.000 -1.275 0.000 1.265 457 F HN 0.702 nan 8.300 nan 0.000 0.530 458 A N 5.504 127.800 122.820 -0.875 0.000 1.935 458 A HA 0.102 4.422 4.320 0.000 0.000 0.211 458 A C 0.800 177.861 177.584 -0.870 0.000 1.388 458 A CA 1.200 52.862 52.037 -0.624 0.000 0.600 458 A CB -0.573 18.184 19.000 -0.404 0.000 1.011 458 A HN 0.806 nan 8.150 nan 0.000 0.481 459 N N -4.645 113.526 118.700 -0.881 0.000 3.356 459 N HA 0.145 4.885 4.740 0.000 0.000 0.263 459 N C 1.205 176.306 175.510 -0.682 0.000 1.466 459 N CA -0.319 52.236 53.050 -0.824 0.000 0.870 459 N CB 0.000 38.207 38.487 -0.467 0.000 3.225 459 N HN 0.371 nan 8.380 nan 0.000 0.388 460 H N 1.774 120.703 119.070 -0.234 0.000 2.290 460 H HA -0.018 4.538 4.556 0.000 0.000 0.298 460 H C 1.222 176.483 175.328 -0.112 0.000 1.087 460 H CA 1.420 57.404 56.048 -0.107 0.000 1.291 460 H CB -0.160 29.586 29.762 -0.027 0.000 1.369 460 H HN 0.306 nan 8.280 nan 0.000 0.492 461 K N 1.068 121.465 120.400 -0.006 0.000 2.362 461 K HA -0.090 4.230 4.320 0.000 0.000 0.202 461 K C 1.855 178.466 176.600 0.018 0.000 1.045 461 K CA 1.076 57.370 56.287 0.011 0.000 0.936 461 K CB -0.046 32.445 32.500 -0.014 0.000 0.747 461 K HN 0.259 nan 8.250 nan 0.000 0.467 462 S N -0.397 115.229 115.700 -0.124 0.000 2.727 462 S HA -0.115 4.355 4.470 0.000 0.000 0.226 462 S C 1.323 176.063 174.600 0.232 0.000 0.963 462 S CA 0.474 58.624 58.200 -0.084 0.000 0.950 462 S CB -0.441 62.377 63.200 -0.637 0.000 0.779 462 S HN 0.388 nan 8.310 nan 0.000 0.532 463 H N 1.575 120.687 119.070 0.070 0.000 2.337 463 H HA -0.250 4.306 4.556 0.000 0.000 0.288 463 H C 0.684 175.911 175.328 -0.169 0.000 1.117 463 H CA 2.632 58.634 56.048 -0.078 0.000 1.205 463 H CB -0.468 29.121 29.762 -0.290 0.000 1.353 463 H HN 0.623 nan 8.280 nan 0.000 0.480 464 F N 0.624 120.696 119.950 0.204 0.000 2.692 464 F HA 0.037 4.564 4.527 0.000 0.000 0.303 464 F C 1.497 177.338 175.800 0.069 0.000 1.114 464 F CA -0.065 57.985 58.000 0.084 0.000 1.361 464 F CB -0.265 38.796 39.000 0.102 0.000 1.063 464 F HN 0.439 nan 8.300 nan 0.000 0.550 465 W N 0.347 121.676 121.300 0.050 0.000 2.350 465 W HA -0.155 4.505 4.660 0.000 0.000 0.289 465 W C 0.834 177.371 176.519 0.030 0.000 1.215 465 W CA 0.887 58.252 57.345 0.034 0.000 1.236 465 W CB -1.325 28.128 29.460 -0.010 0.000 1.130 465 W HN 0.157 nan 8.180 nan 0.000 0.541 466 L N 1.608 122.439 121.223 -0.653 0.000 2.552 466 L HA 0.057 4.397 4.340 0.000 0.000 0.227 466 L C 2.943 179.668 176.870 -0.243 0.000 1.146 466 L CA 0.559 55.022 54.840 -0.629 0.000 0.858 466 L CB -1.039 40.547 42.059 -0.788 0.000 0.969 466 L HN -0.037 nan 8.230 nan 0.000 0.451 467 A N 0.587 123.353 122.820 -0.090 0.000 2.009 467 A HA -0.289 4.031 4.320 0.000 0.000 0.222 467 A C 2.489 180.065 177.584 -0.013 0.000 1.175 467 A CA 2.474 54.513 52.037 0.005 0.000 0.651 467 A CB -0.553 18.509 19.000 0.104 0.000 0.815 467 A HN 0.521 nan 8.150 nan 0.000 0.459 468 S N 0.165 115.853 115.700 -0.018 0.000 2.387 468 S HA -0.039 4.431 4.470 0.000 0.000 0.226 468 S C 1.728 176.309 174.600 -0.032 0.000 1.026 468 S CA 1.196 59.391 58.200 -0.008 0.000 0.972 468 S CB -0.613 62.596 63.200 0.015 0.000 0.814 468 S HN 0.521 nan 8.310 nan 0.000 0.477 469 L N 1.707 122.890 121.223 -0.067 0.000 2.137 469 L HA -0.247 4.093 4.340 0.000 0.000 0.213 469 L C 2.908 179.737 176.870 -0.068 0.000 1.085 469 L CA 1.188 55.980 54.840 -0.079 0.000 0.760 469 L CB -1.035 40.949 42.059 -0.125 0.000 0.893 469 L HN 0.405 nan 8.230 nan 0.000 0.434 470 A N 0.563 123.349 122.820 -0.058 0.000 2.042 470 A HA -0.259 4.061 4.320 0.000 0.000 0.222 470 A C 1.597 179.161 177.584 -0.035 0.000 1.167 470 A CA 2.375 54.388 52.037 -0.041 0.000 0.649 470 A CB -0.405 18.582 19.000 -0.022 0.000 0.809 470 A HN 0.713 nan 8.150 nan 0.000 0.457 471 D N -2.863 117.517 120.400 -0.033 0.000 2.530 471 D HA 0.060 4.700 4.640 0.000 0.000 0.253 471 D C 0.224 176.495 176.300 -0.049 0.000 1.338 471 D CA 0.521 54.500 54.000 -0.035 0.000 0.806 471 D CB -1.087 39.704 40.800 -0.016 0.000 1.160 471 D HN 0.258 nan 8.370 nan 0.000 0.514 472 T N -1.553 112.969 114.554 -0.054 0.000 2.849 472 T HA 0.360 4.710 4.350 0.000 0.000 0.284 472 T C 1.209 175.827 174.700 -0.137 0.000 1.004 472 T CA -0.686 61.374 62.100 -0.068 0.000 1.021 472 T CB 2.151 71.001 68.868 -0.030 0.000 1.013 472 T HN -0.174 nan 8.240 nan 0.000 0.527 473 R N 0.246 120.624 120.500 -0.203 0.000 2.127 473 R HA 0.351 4.691 4.340 0.000 0.000 0.217 473 R C 0.764 176.915 176.300 -0.248 0.000 1.074 473 R CA 0.563 56.458 56.100 -0.343 0.000 0.991 473 R CB -0.368 29.493 30.300 -0.731 0.000 0.895 473 R HN 0.845 nan 8.270 nan 0.000 0.450 474 A N -0.390 122.356 122.820 -0.122 0.000 2.609 474 A HA 0.779 5.099 4.320 0.000 0.000 0.291 474 A C -1.642 175.983 177.584 0.069 0.000 1.096 474 A CA -0.153 51.854 52.037 -0.050 0.000 0.684 474 A CB 1.740 20.774 19.000 0.057 0.000 1.282 474 A HN 0.150 nan 8.150 nan 0.000 0.412 475 A N -0.047 122.871 122.820 0.165 0.000 2.609 475 A HA 0.824 5.144 4.320 0.000 0.000 0.291 475 A C -1.821 175.922 177.584 0.264 0.000 1.096 475 A CA -0.384 51.758 52.037 0.176 0.000 0.684 475 A CB 1.336 20.402 19.000 0.110 0.000 1.282 475 A HN 1.712 nan 8.150 nan 0.000 0.412 476 L N 1.460 122.817 121.223 0.224 0.000 2.438 476 L HA 0.618 4.958 4.340 0.000 0.000 0.270 476 L C -1.559 175.442 176.870 0.219 0.000 0.972 476 L CA -0.773 54.204 54.840 0.228 0.000 0.831 476 L CB 1.959 44.128 42.059 0.183 0.000 1.273 476 L HN 0.514 nan 8.230 nan 0.000 0.405 477 V N 4.585 124.636 119.914 0.229 0.000 2.334 477 V HA 0.190 4.310 4.120 0.000 0.000 0.267 477 V C -0.115 176.051 176.094 0.121 0.000 1.040 477 V CA -0.668 61.764 62.300 0.219 0.000 0.866 477 V CB 1.111 33.067 31.823 0.222 0.000 1.019 477 V HN 0.728 nan 8.190 nan 0.000 0.468 478 D N 4.001 124.469 120.400 0.113 0.000 2.255 478 D HA 0.071 4.711 4.640 0.000 0.000 0.249 478 D C 0.083 176.405 176.300 0.036 0.000 1.078 478 D CA -0.406 53.637 54.000 0.072 0.000 0.896 478 D CB 1.367 42.212 40.800 0.075 0.000 1.194 478 D HN 0.460 nan 8.370 nan 0.000 0.429 479 D N 0.599 121.014 120.400 0.025 0.000 3.163 479 D HA -0.190 4.450 4.640 0.000 0.000 0.207 479 D C -0.606 175.660 176.300 -0.057 0.000 1.209 479 D CA 0.548 54.550 54.000 0.004 0.000 0.905 479 D CB -0.734 40.081 40.800 0.024 0.000 0.832 479 D HN 0.623 nan 8.370 nan 0.000 0.387 480 A N 3.196 125.918 122.820 -0.163 0.000 2.438 480 A HA 0.430 4.750 4.320 0.000 0.000 0.280 480 A C 1.205 178.642 177.584 -0.245 0.000 1.160 480 A CA 0.411 52.211 52.037 -0.396 0.000 0.821 480 A CB 0.284 18.678 19.000 -1.010 0.000 1.101 480 A HN 0.544 nan 8.150 nan 0.000 0.515 481 T N 0.281 114.765 114.554 -0.117 0.000 2.698 481 T HA 0.073 4.423 4.350 0.000 0.000 0.295 481 T C 1.373 176.137 174.700 0.107 0.000 1.007 481 T CA 0.504 62.631 62.100 0.044 0.000 0.980 481 T CB 0.224 69.156 68.868 0.106 0.000 1.036 481 T HN 0.697 nan 8.240 nan 0.000 0.526 482 H N 1.090 120.251 119.070 0.152 0.000 2.290 482 H HA -0.086 4.470 4.556 0.000 0.000 0.298 482 H C 2.400 177.886 175.328 0.263 0.000 1.087 482 H CA 2.720 58.939 56.048 0.285 0.000 1.291 482 H CB -0.980 28.936 29.762 0.257 0.000 1.369 482 H HN 0.775 nan 8.280 nan 0.000 0.492 483 A N 0.521 123.588 122.820 0.412 0.000 1.892 483 A HA -0.239 4.081 4.320 0.000 0.000 0.218 483 A C 3.108 180.739 177.584 0.079 0.000 1.188 483 A CA 1.902 54.123 52.037 0.306 0.000 0.631 483 A CB -1.735 17.451 19.000 0.310 0.000 0.822 483 A HN 0.692 nan 8.150 nan 0.000 0.447 484 C N -1.737 117.426 119.300 -0.227 0.000 2.403 484 C HA -0.197 4.263 4.460 0.000 0.000 0.277 484 C C 2.436 177.303 174.990 -0.204 0.000 1.248 484 C CA 1.254 59.834 59.018 -0.731 0.000 1.762 484 C CB -1.740 25.628 27.740 -0.620 0.000 2.014 484 C HN 0.742 nan 8.230 nan 0.000 0.486 485 W N 1.012 122.292 121.300 -0.032 0.000 2.409 485 W HA -0.033 4.627 4.660 -0.000 0.000 0.299 485 W C 2.758 179.371 176.519 0.157 0.000 1.203 485 W CA 1.050 58.307 57.345 -0.146 0.000 1.298 485 W CB -0.263 28.754 29.460 -0.738 0.000 1.127 485 W HN 0.355 nan 8.180 nan 0.000 0.528 486 R N -0.878 119.974 120.500 0.585 0.000 2.276 486 R HA -0.090 4.250 4.340 0.000 0.000 0.203 486 R C 1.777 178.309 176.300 0.387 0.000 1.017 486 R CA 1.012 57.434 56.100 0.538 0.000 1.010 486 R CB -1.174 29.445 30.300 0.532 0.000 0.900 486 R HN 0.286 nan 8.270 nan 0.000 0.469 487 Y N 0.849 121.291 120.300 0.237 0.000 2.220 487 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 487 Y C 1.501 177.565 175.900 0.274 0.000 1.129 487 Y CA 1.315 59.565 58.100 0.250 0.000 1.161 487 Y CB -0.105 38.356 38.460 0.003 0.000 0.997 487 Y HN -0.093 nan 8.280 nan 0.000 0.522 488 F N 0.668 120.822 119.950 0.340 0.000 2.069 488 F HA -0.267 4.260 4.527 0.000 0.000 0.298 488 F C 2.356 178.279 175.800 0.206 0.000 1.113 488 F CA 2.159 60.337 58.000 0.297 0.000 1.214 488 F CB -0.665 38.562 39.000 0.378 0.000 0.978 488 F HN 0.108 nan 8.300 nan 0.000 0.474 489 D N -0.802 119.857 120.400 0.432 0.000 2.104 489 D HA -0.162 4.478 4.640 0.000 0.000 0.194 489 D C 2.069 178.394 176.300 0.041 0.000 0.994 489 D CA 2.032 56.197 54.000 0.275 0.000 0.830 489 D CB -0.157 40.844 40.800 0.334 0.000 0.959 489 D HN 0.145 nan 8.370 nan 0.000 0.452 490 T N -1.521 112.983 114.554 -0.084 0.000 2.706 490 T HA -0.082 4.268 4.350 0.000 0.000 0.255 490 T C 1.264 175.659 174.700 -0.507 0.000 1.048 490 T CA 1.099 62.946 62.100 -0.421 0.000 1.153 490 T CB -0.427 67.999 68.868 -0.737 0.000 0.865 490 T HN 0.231 nan 8.240 nan 0.000 0.414 491 Y N -0.439 119.691 120.300 -0.285 0.000 2.458 491 Y HA 0.423 4.973 4.550 0.000 0.000 0.256 491 Y C 1.264 177.024 175.900 -0.234 0.000 1.159 491 Y CA -0.217 57.682 58.100 -0.336 0.000 1.261 491 Y CB 0.432 38.511 38.460 -0.636 0.000 1.119 491 Y HN 0.069 nan 8.280 nan 0.000 0.524 492 L N -0.771 120.429 121.223 -0.038 0.000 2.966 492 L HA 0.246 4.586 4.340 0.000 0.000 0.262 492 L C 1.792 178.728 176.870 0.109 0.000 1.165 492 L CA 0.366 55.198 54.840 -0.013 0.000 0.978 492 L CB -0.174 41.774 42.059 -0.185 0.000 1.337 492 L HN -0.012 nan 8.230 nan 0.000 0.563 493 R N -0.096 120.493 120.500 0.147 0.000 2.133 493 R HA -0.221 4.119 4.340 0.000 0.000 0.245 493 R C 1.622 178.080 176.300 0.263 0.000 1.137 493 R CA 2.045 58.307 56.100 0.270 0.000 0.947 493 R CB -0.482 29.935 30.300 0.194 0.000 0.865 493 R HN 0.502 nan 8.270 nan 0.000 0.437 494 N N 0.004 118.831 118.700 0.211 0.000 2.270 494 N HA -0.064 4.676 4.740 0.000 0.000 0.181 494 N C 1.774 177.420 175.510 0.226 0.000 1.016 494 N CA 0.777 54.013 53.050 0.311 0.000 0.870 494 N CB 0.003 38.638 38.487 0.246 0.000 0.979 494 N HN 0.240 nan 8.380 nan 0.000 0.431 495 A N 1.454 124.349 122.820 0.124 0.000 1.933 495 A HA -0.060 4.260 4.320 0.000 0.000 0.218 495 A C 2.009 179.625 177.584 0.054 0.000 1.175 495 A CA 0.929 53.003 52.037 0.062 0.000 0.628 495 A CB -0.517 18.488 19.000 0.009 0.000 0.814 495 A HN 0.197 nan 8.150 nan 0.000 0.444 496 L N -0.624 120.663 121.223 0.107 0.000 2.599 496 L HA 0.008 4.348 4.340 0.000 0.000 0.230 496 L C 0.425 177.318 176.870 0.040 0.000 1.141 496 L CA 0.346 55.254 54.840 0.114 0.000 0.877 496 L CB -0.058 42.124 42.059 0.205 0.000 1.009 496 L HN 0.227 nan 8.230 nan 0.000 0.447 497 D N -0.254 120.136 120.400 -0.016 0.000 2.479 497 D HA 0.183 4.823 4.640 0.000 0.000 0.218 497 D C 1.340 177.369 176.300 -0.452 0.000 1.177 497 D CA 0.525 54.417 54.000 -0.180 0.000 0.830 497 D CB 0.957 41.697 40.800 -0.100 0.000 1.014 497 D HN 0.185 nan 8.370 nan 0.000 0.503 498 G N 0.883 109.512 108.800 -0.284 0.000 2.147 498 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 498 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 498 G C -0.245 174.471 174.900 -0.306 0.000 1.005 498 G CA -0.120 44.814 45.100 -0.277 0.000 0.713 498 G HN 0.241 nan 8.290 nan 0.000 0.515 499 Y N -0.132 120.170 120.300 0.002 0.000 2.352 499 Y HA 0.543 5.093 4.550 0.000 0.000 0.326 499 Y C -1.702 174.190 175.900 -0.013 0.000 1.166 499 Y CA -2.882 55.217 58.100 -0.002 0.000 1.182 499 Y CB 0.828 39.292 38.460 0.007 0.000 1.216 499 Y HN -0.040 nan 8.280 nan 0.000 0.474 500 P HA 0.084 nan 4.420 nan 0.000 0.269 500 P C -0.995 176.335 177.300 0.049 0.000 1.209 500 P CA -0.012 63.128 63.100 0.067 0.000 0.776 500 P CB 0.855 32.584 31.700 0.049 0.000 0.876 501 V N 2.305 122.225 119.914 0.011 0.000 2.735 501 V HA 0.457 4.577 4.120 0.000 0.000 0.310 501 V C -0.393 175.683 176.094 -0.030 0.000 1.061 501 V CA -0.705 61.588 62.300 -0.010 0.000 0.913 501 V CB 2.150 33.957 31.823 -0.026 0.000 1.005 501 V HN 0.526 nan 8.190 nan 0.000 0.428 502 S N 6.145 121.825 115.700 -0.034 0.000 2.481 502 S HA 0.534 5.005 4.470 0.000 0.000 0.276 502 S C -0.505 174.052 174.600 -0.072 0.000 1.247 502 S CA -0.234 57.941 58.200 -0.041 0.000 1.053 502 S CB -0.230 62.950 63.200 -0.034 0.000 0.925 502 S HN 0.545 nan 8.310 nan 0.000 0.491 503 I N 4.598 125.126 120.570 -0.070 0.000 2.355 503 I HA 0.275 4.445 4.170 0.000 0.000 0.288 503 I C -0.171 175.910 176.117 -0.061 0.000 0.999 503 I CA -0.621 60.620 61.300 -0.100 0.000 1.163 503 I CB 1.591 39.531 38.000 -0.101 0.000 1.316 503 I HN 0.548 nan 8.210 nan 0.000 0.454 504 D N 6.777 127.116 120.400 -0.101 0.000 2.350 504 D HA 0.323 4.963 4.640 0.000 0.000 0.249 504 D C -0.269 176.166 176.300 0.225 0.000 1.119 504 D CA 0.049 54.044 54.000 -0.008 0.000 0.886 504 D CB 0.932 41.597 40.800 -0.225 0.000 1.195 504 D HN 0.368 nan 8.370 nan 0.000 0.437 505 R N 2.508 123.222 120.500 0.358 0.000 2.803 505 R HA 0.232 4.572 4.340 0.000 0.000 0.276 505 R C 0.889 177.310 176.300 0.202 0.000 0.978 505 R CA -0.897 55.405 56.100 0.337 0.000 0.939 505 R CB 1.609 31.983 30.300 0.124 0.000 1.179 505 R HN 0.227 nan 8.270 nan 0.000 0.472 506 K N 0.621 120.787 120.400 -0.390 0.000 1.988 506 K HA -0.190 4.130 4.320 0.000 0.000 0.221 506 K C 0.892 177.138 176.600 -0.591 0.000 1.053 506 K CA 1.918 57.587 56.287 -1.030 0.000 0.959 506 K CB -0.020 32.046 32.500 -0.724 0.000 0.728 506 K HN 0.563 nan 8.250 nan 0.000 0.447 507 H N -1.106 117.868 119.070 -0.162 0.000 2.923 507 H HA 0.304 4.860 4.556 0.000 0.000 0.268 507 H C -0.340 174.981 175.328 -0.012 0.000 1.148 507 H CA -0.216 55.797 56.048 -0.059 0.000 1.146 507 H CB 0.647 30.371 29.762 -0.063 0.000 1.607 507 H HN 0.131 nan 8.280 nan 0.000 0.566 508 K N 0.616 121.061 120.400 0.076 0.000 2.132 508 K HA 0.595 4.915 4.320 0.000 0.000 0.241 508 K C -0.212 176.435 176.600 0.078 0.000 1.000 508 K CA -0.602 55.727 56.287 0.069 0.000 0.911 508 K CB 1.466 33.995 32.500 0.049 0.000 1.093 508 K HN 0.065 nan 8.250 nan 0.000 0.460 509 A N 1.483 124.342 122.820 0.065 0.000 2.409 509 A HA 0.450 4.770 4.320 0.000 0.000 0.262 509 A C -0.183 177.437 177.584 0.060 0.000 1.113 509 A CA -0.229 51.846 52.037 0.063 0.000 0.790 509 A CB 0.251 19.279 19.000 0.046 0.000 1.046 509 A HN 0.787 nan 8.150 nan 0.000 0.496 510 A N 1.932 124.792 122.820 0.067 0.000 2.555 510 A HA 0.455 4.775 4.320 0.000 0.000 0.233 510 A C 0.445 178.043 177.584 0.023 0.000 1.060 510 A CA 0.588 52.655 52.037 0.049 0.000 0.759 510 A CB -0.345 18.678 19.000 0.038 0.000 0.995 510 A HN 1.987 nan 8.150 nan 0.000 0.506 511 V N 0.227 120.145 119.914 0.007 0.000 2.769 511 V HA 0.659 4.779 4.120 0.000 0.000 0.312 511 V C -0.366 175.718 176.094 -0.016 0.000 1.061 511 V CA -0.862 61.436 62.300 -0.003 0.000 0.931 511 V CB 1.405 33.225 31.823 -0.004 0.000 1.010 511 V HN 0.937 nan 8.190 nan 0.000 0.433 512 Q N 1.944 121.736 119.800 -0.013 0.000 2.290 512 Q HA 0.790 5.130 4.340 0.000 0.000 0.259 512 Q C -1.302 174.688 176.000 -0.016 0.000 0.941 512 Q CA -0.438 55.357 55.803 -0.014 0.000 0.912 512 Q CB 1.705 30.439 28.738 -0.007 0.000 1.244 512 Q HN 0.828 nan 8.270 nan 0.000 0.441 513 I N 1.950 122.507 120.570 -0.022 0.000 3.099 513 I HA 0.297 4.467 4.170 0.000 0.000 0.308 513 I C -1.694 174.407 176.117 -0.026 0.000 1.405 513 I CA -0.784 60.501 61.300 -0.026 0.000 0.953 513 I CB 1.834 39.811 38.000 -0.039 0.000 1.324 513 I HN 0.464 nan 8.210 nan 0.000 0.495 514 K N 3.411 123.791 120.400 -0.033 0.000 2.270 514 K HA 0.624 4.944 4.320 0.000 0.000 0.276 514 K C -0.441 176.123 176.600 -0.061 0.000 1.023 514 K CA -0.361 55.901 56.287 -0.041 0.000 0.955 514 K CB 0.450 32.916 32.500 -0.057 0.000 0.975 514 K HN 0.656 nan 8.250 nan 0.000 0.471 515 A N 4.791 127.575 122.820 -0.058 0.000 2.450 515 A HA 0.305 4.625 4.320 0.000 0.000 0.255 515 A C -1.793 175.735 177.584 -0.092 0.000 1.096 515 A CA -1.030 50.966 52.037 -0.067 0.000 0.778 515 A CB -0.517 18.457 19.000 -0.044 0.000 1.031 515 A HN 0.495 nan 8.150 nan 0.000 0.494 516 P HA 0.314 nan 4.420 nan 0.000 0.274 516 P C -2.795 174.391 177.300 -0.189 0.000 1.256 516 P CA -1.692 61.309 63.100 -0.165 0.000 0.795 516 P CB -0.518 31.090 31.700 -0.155 0.000 1.038 517 P HA 0.090 nan 4.420 nan 0.000 0.264 517 P C -0.524 176.722 177.300 -0.090 0.000 1.183 517 P CA 0.819 63.534 63.100 -0.642 0.000 0.763 517 P CB 0.186 30.850 31.700 -1.726 0.000 0.807 518 L N 3.802 125.258 121.223 0.389 0.000 2.322 518 L HA 0.445 4.785 4.340 0.000 0.000 0.281 518 L C 0.013 177.335 176.870 0.753 0.000 1.014 518 L CA -0.763 54.414 54.840 0.561 0.000 0.815 518 L CB 1.114 43.437 42.059 0.439 0.000 1.247 518 L HN 0.180 nan 8.230 nan 0.000 0.421 519 L N 4.070 125.630 121.223 0.561 0.000 2.309 519 L HA 0.640 4.980 4.340 0.000 0.000 0.282 519 L C -0.653 176.399 176.870 0.304 0.000 1.036 519 L CA -0.798 54.263 54.840 0.369 0.000 0.806 519 L CB 2.054 44.269 42.059 0.260 0.000 1.220 519 L HN 0.292 nan 8.230 nan 0.000 0.429 520 V N 0.846 120.933 119.914 0.289 0.000 2.638 520 V HA 0.470 4.590 4.120 0.000 0.000 0.306 520 V C -0.032 176.195 176.094 0.222 0.000 1.052 520 V CA -0.662 61.743 62.300 0.175 0.000 0.885 520 V CB 2.105 33.953 31.823 0.041 0.000 0.999 520 V HN 0.858 nan 8.190 nan 0.000 0.424 521 T N 0.515 115.148 114.554 0.133 0.000 2.823 521 T HA 0.825 5.175 4.350 0.000 0.000 0.279 521 T C -0.353 174.401 174.700 0.089 0.000 0.998 521 T CA -0.677 61.504 62.100 0.136 0.000 0.994 521 T CB 1.720 70.648 68.868 0.101 0.000 0.960 521 T HN 0.793 nan 8.240 nan 0.000 0.448 522 S N 1.151 116.934 115.700 0.138 0.000 2.567 522 S HA 0.380 4.850 4.470 0.000 0.000 0.270 522 S C -0.461 174.229 174.600 0.151 0.000 1.152 522 S CA -0.888 57.401 58.200 0.148 0.000 0.835 522 S CB 1.089 64.460 63.200 0.286 0.000 1.115 522 S HN 0.798 nan 8.310 nan 0.000 0.459 523 N N 1.012 119.795 118.700 0.139 0.000 2.270 523 N HA 0.323 5.063 4.740 0.000 0.000 0.198 523 N C -0.659 174.921 175.510 0.118 0.000 1.117 523 N CA 0.227 53.347 53.050 0.116 0.000 0.845 523 N CB 0.216 38.763 38.487 0.101 0.000 0.980 523 N HN 0.403 nan 8.380 nan 0.000 0.486 524 I N 0.442 121.113 120.570 0.169 0.000 2.354 524 I HA 0.107 4.277 4.170 0.000 0.000 0.286 524 I C -0.575 175.531 176.117 -0.018 0.000 1.007 524 I CA -0.766 60.611 61.300 0.127 0.000 1.167 524 I CB 1.272 39.416 38.000 0.241 0.000 1.320 524 I HN -0.103 nan 8.210 nan 0.000 0.458 525 D N 5.923 126.272 120.400 -0.085 0.000 2.402 525 D HA 0.075 4.715 4.640 0.000 0.000 0.235 525 D C 1.210 177.329 176.300 -0.302 0.000 1.226 525 D CA -0.181 53.709 54.000 -0.184 0.000 0.918 525 D CB 1.259 41.987 40.800 -0.118 0.000 1.043 525 D HN 0.402 nan 8.370 nan 0.000 0.506 526 V N 2.536 122.111 119.914 -0.565 0.000 2.594 526 V HA -0.203 3.917 4.120 0.000 0.000 0.253 526 V C 1.679 177.521 176.094 -0.420 0.000 1.069 526 V CA 1.172 63.095 62.300 -0.629 0.000 1.082 526 V CB -0.375 30.733 31.823 -1.191 0.000 0.680 526 V HN 0.426 nan 8.190 nan 0.000 0.469 527 Q N 0.899 120.390 119.800 -0.515 0.000 2.170 527 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 527 Q C 2.449 178.093 176.000 -0.595 0.000 0.976 527 Q CA 2.040 57.414 55.803 -0.714 0.000 0.858 527 Q CB -0.519 27.945 28.738 -0.456 0.000 0.907 527 Q HN 0.807 nan 8.270 nan 0.000 0.433 528 A N 0.954 123.598 122.820 -0.293 0.000 1.855 528 A HA -0.088 4.232 4.320 0.000 0.000 0.213 528 A C 0.965 178.528 177.584 -0.035 0.000 1.195 528 A CA 0.382 52.334 52.037 -0.141 0.000 0.610 528 A CB -0.224 18.719 19.000 -0.095 0.000 0.837 528 A HN 0.209 nan 8.150 nan 0.000 0.444 529 E N 0.727 120.938 120.200 0.019 0.000 2.265 529 E HA 0.236 4.586 4.350 0.000 0.000 0.272 529 E C -0.272 176.416 176.600 0.147 0.000 1.067 529 E CA 0.085 56.520 56.400 0.060 0.000 0.900 529 E CB 0.720 30.465 29.700 0.075 0.000 1.017 529 E HN 0.483 nan 8.360 nan 0.000 0.431 530 D N 3.107 123.538 120.400 0.051 0.000 2.269 530 D HA -0.160 4.480 4.640 0.000 0.000 0.208 530 D C 1.310 177.537 176.300 -0.121 0.000 0.963 530 D CA 0.507 54.508 54.000 0.001 0.000 0.864 530 D CB 0.058 40.847 40.800 -0.018 0.000 0.936 530 D HN 0.434 nan 8.370 nan 0.000 0.505 531 R N 0.520 120.894 120.500 -0.211 0.000 2.357 531 R HA -0.094 4.246 4.340 0.000 0.000 0.202 531 R C 0.170 176.242 176.300 -0.381 0.000 1.047 531 R CA 0.678 56.593 56.100 -0.308 0.000 1.034 531 R CB -0.613 29.460 30.300 -0.379 0.000 0.875 531 R HN 0.330 nan 8.270 nan 0.000 0.473 532 Y N 0.680 120.969 120.300 -0.017 0.000 2.734 532 Y HA 0.228 4.778 4.550 0.000 0.000 0.278 532 Y C 1.728 177.544 175.900 -0.140 0.000 1.108 532 Y CA -0.617 57.476 58.100 -0.011 0.000 1.211 532 Y CB 0.445 38.885 38.460 -0.034 0.000 1.182 532 Y HN -0.058 nan 8.280 nan 0.000 0.547 533 L N -0.261 120.814 121.223 -0.248 0.000 2.051 533 L HA -0.333 4.007 4.340 0.000 0.000 0.214 533 L C 2.028 178.678 176.870 -0.366 0.000 1.076 533 L CA 2.040 56.468 54.840 -0.688 0.000 0.758 533 L CB -0.188 41.668 42.059 -0.340 0.000 0.890 533 L HN 0.491 nan 8.230 nan 0.000 0.433 534 Y N 0.043 120.248 120.300 -0.158 0.000 2.497 534 Y HA -0.157 4.393 4.550 0.000 0.000 0.292 534 Y C 2.132 178.047 175.900 0.025 0.000 1.137 534 Y CA 1.166 59.238 58.100 -0.047 0.000 1.285 534 Y CB 0.054 38.513 38.460 -0.002 0.000 0.991 534 Y HN 0.182 nan 8.280 nan 0.000 0.556 535 L N -1.651 119.661 121.223 0.148 0.000 2.509 535 L HA -0.077 4.263 4.340 0.000 0.000 0.222 535 L C 2.039 178.956 176.870 0.078 0.000 1.123 535 L CA 0.285 55.197 54.840 0.121 0.000 0.856 535 L CB -0.484 41.638 42.059 0.105 0.000 0.985 535 L HN 0.303 nan 8.230 nan 0.000 0.456 536 H N -0.043 118.970 119.070 -0.096 0.000 2.353 536 H HA -0.157 4.399 4.556 0.000 0.000 0.298 536 H C 2.307 177.555 175.328 -0.134 0.000 1.103 536 H CA 1.579 57.553 56.048 -0.124 0.000 1.293 536 H CB 0.204 29.909 29.762 -0.095 0.000 1.372 536 H HN 0.422 nan 8.280 nan 0.000 0.501 537 S N 0.329 116.022 115.700 -0.011 0.000 2.528 537 S HA 0.055 4.525 4.470 0.000 0.000 0.219 537 S C 1.792 176.348 174.600 -0.074 0.000 0.985 537 S CA 0.041 58.199 58.200 -0.070 0.000 0.914 537 S CB 0.244 63.380 63.200 -0.107 0.000 0.776 537 S HN 0.303 nan 8.310 nan 0.000 0.526 538 R N 0.285 120.750 120.500 -0.058 0.000 2.237 538 R HA 0.346 4.686 4.340 0.000 0.000 0.195 538 R C -0.498 175.814 176.300 0.020 0.000 0.956 538 R CA 0.197 56.289 56.100 -0.012 0.000 1.029 538 R CB 0.463 30.779 30.300 0.026 0.000 0.972 538 R HN 0.240 nan 8.270 nan 0.000 0.493 539 V N 1.428 121.326 119.914 -0.028 0.000 2.555 539 V HA 0.243 4.363 4.120 0.000 0.000 0.302 539 V C -0.592 175.417 176.094 -0.142 0.000 1.038 539 V CA -0.795 61.471 62.300 -0.057 0.000 0.887 539 V CB 1.865 33.614 31.823 -0.123 0.000 0.991 539 V HN 0.108 nan 8.190 nan 0.000 0.434 540 Q N 2.156 121.859 119.800 -0.162 0.000 2.347 540 Q HA 0.446 4.786 4.340 0.000 0.000 0.262 540 Q C -0.561 175.185 176.000 -0.424 0.000 0.980 540 Q CA -0.352 55.276 55.803 -0.291 0.000 0.867 540 Q CB 1.829 30.397 28.738 -0.283 0.000 1.242 540 Q HN 0.744 nan 8.270 nan 0.000 0.453 541 T N 3.190 117.469 114.554 -0.458 0.000 2.771 541 T HA 0.394 4.744 4.350 0.000 0.000 0.291 541 T C -0.705 173.643 174.700 -0.586 0.000 0.954 541 T CA -0.138 61.699 62.100 -0.440 0.000 1.045 541 T CB 0.194 68.870 68.868 -0.319 0.000 0.917 541 T HN 0.227 nan 8.240 nan 0.000 0.484 542 F N 2.277 121.993 119.950 -0.390 0.000 2.427 542 F HA 0.499 5.026 4.527 0.000 0.000 0.346 542 F C 0.800 176.524 175.800 -0.127 0.000 1.120 542 F CA -1.051 56.807 58.000 -0.237 0.000 1.033 542 F CB 1.330 40.149 39.000 -0.301 0.000 1.126 542 F HN 0.251 nan 8.300 nan 0.000 0.462 543 R N 2.844 123.482 120.500 0.230 0.000 2.229 543 R HA 0.448 4.788 4.340 0.000 0.000 0.328 543 R C -1.560 175.031 176.300 0.486 0.000 1.009 543 R CA -0.422 55.805 56.100 0.212 0.000 0.864 543 R CB 0.520 30.881 30.300 0.102 0.000 1.085 543 R HN 0.323 nan 8.270 nan 0.000 0.453 544 F N 3.123 123.136 119.950 0.105 0.000 2.332 544 F HA 0.291 4.818 4.527 0.000 0.000 0.368 544 F C 0.920 176.721 175.800 0.002 0.000 1.110 544 F CA -0.834 57.197 58.000 0.052 0.000 1.087 544 F CB 1.452 40.524 39.000 0.121 0.000 1.235 544 F HN 0.547 nan 8.300 nan 0.000 0.470 545 E N 1.316 121.556 120.200 0.068 0.000 2.094 545 E HA 0.010 4.360 4.350 0.000 0.000 0.193 545 E C 0.680 177.251 176.600 -0.048 0.000 0.950 545 E CA 0.472 56.878 56.400 0.010 0.000 0.842 545 E CB -0.087 29.605 29.700 -0.013 0.000 0.816 545 E HN 0.492 nan 8.360 nan 0.000 0.465 546 Q N 2.990 122.685 119.800 -0.176 0.000 2.373 546 Q HA 0.211 4.551 4.340 0.000 0.000 0.255 546 Q C -2.087 173.858 176.000 -0.092 0.000 0.980 546 Q CA -1.749 53.950 55.803 -0.172 0.000 0.882 546 Q CB -0.274 28.284 28.738 -0.300 0.000 1.249 546 Q HN -0.016 nan 8.270 nan 0.000 0.438 547 P HA 0.097 nan 4.420 nan 0.000 0.300 547 P C -0.191 177.190 177.300 0.135 0.000 1.294 547 P CA -0.281 62.862 63.100 0.071 0.000 0.757 547 P CB 0.583 32.317 31.700 0.058 0.000 1.377 557 F N 0.423 120.287 119.950 -0.144 0.000 2.467 557 F HA 0.476 5.003 4.527 0.000 0.000 0.336 557 F C 0.594 176.211 175.800 -0.306 0.000 1.123 557 F CA -0.810 57.062 58.000 -0.213 0.000 0.964 557 F CB 2.064 40.948 39.000 -0.193 0.000 1.136 557 F HN 0.052 nan 8.300 nan 0.000 0.447 558 N N 4.503 123.163 118.700 -0.066 0.000 2.442 558 N HA 0.374 5.114 4.740 0.000 0.000 0.274 558 N C -1.068 174.323 175.510 -0.198 0.000 1.002 558 N CA -0.350 52.612 53.050 -0.147 0.000 0.910 558 N CB 1.425 39.857 38.487 -0.091 0.000 1.244 558 N HN 0.400 nan 8.380 nan 0.000 0.492 559 I N 1.906 122.328 120.570 -0.246 0.000 2.440 559 I HA 0.306 4.476 4.170 0.000 0.000 0.294 559 I C 1.211 177.252 176.117 -0.127 0.000 0.995 559 I CA -0.423 60.709 61.300 -0.279 0.000 1.306 559 I CB 1.121 38.892 38.000 -0.381 0.000 1.407 559 I HN 0.441 nan 8.210 nan 0.000 0.501 560 T N -0.416 114.072 114.554 -0.110 0.000 2.926 560 T HA 0.325 4.675 4.350 0.000 0.000 0.289 560 T C 0.568 175.373 174.700 0.174 0.000 1.054 560 T CA -0.568 61.544 62.100 0.020 0.000 1.015 560 T CB 2.074 70.940 68.868 -0.004 0.000 1.167 560 T HN 0.432 nan 8.240 nan 0.000 0.526 561 D N 0.547 121.095 120.400 0.247 0.000 2.158 561 D HA -0.028 4.612 4.640 0.000 0.000 0.197 561 D C 2.141 178.624 176.300 0.304 0.000 0.995 561 D CA 1.870 56.114 54.000 0.407 0.000 0.846 561 D CB -0.411 40.623 40.800 0.390 0.000 0.941 561 D HN 0.734 nan 8.370 nan 0.000 0.456 562 A N 0.141 123.065 122.820 0.172 0.000 2.016 562 A HA -0.086 4.234 4.320 0.000 0.000 0.217 562 A C 1.706 179.342 177.584 0.087 0.000 1.162 562 A CA 1.077 53.192 52.037 0.130 0.000 0.662 562 A CB -0.061 18.992 19.000 0.087 0.000 0.812 562 A HN 0.024 nan 8.150 nan 0.000 0.450 563 D N -0.812 119.595 120.400 0.012 0.000 2.103 563 D HA -0.135 4.505 4.640 0.000 0.000 0.199 563 D C 1.645 177.904 176.300 -0.068 0.000 0.978 563 D CA 0.955 54.904 54.000 -0.084 0.000 0.829 563 D CB -0.478 40.155 40.800 -0.280 0.000 0.981 563 D HN 0.705 nan 8.370 nan 0.000 0.464 564 W N 1.938 123.182 121.300 -0.093 0.000 2.342 564 W HA -0.098 4.562 4.660 0.000 0.000 0.297 564 W C 2.467 178.870 176.519 -0.193 0.000 1.213 564 W CA 0.628 57.839 57.345 -0.222 0.000 1.251 564 W CB -0.047 29.011 29.460 -0.670 0.000 1.136 564 W HN -0.047 nan 8.180 nan 0.000 0.526 565 K N 0.619 121.007 120.400 -0.021 0.000 2.001 565 K HA -0.283 4.037 4.320 0.000 0.000 0.214 565 K C 2.334 179.106 176.600 0.286 0.000 1.050 565 K CA 2.215 58.617 56.287 0.192 0.000 0.934 565 K CB -0.698 31.954 32.500 0.253 0.000 0.718 565 K HN 0.135 nan 8.250 nan 0.000 0.443 566 S N -0.137 115.707 115.700 0.240 0.000 2.423 566 S HA -0.158 4.312 4.470 0.000 0.000 0.231 566 S C 1.900 176.619 174.600 0.199 0.000 1.014 566 S CA 0.798 59.130 58.200 0.220 0.000 0.965 566 S CB -0.543 62.807 63.200 0.250 0.000 0.785 566 S HN 0.442 nan 8.310 nan 0.000 0.495 567 F N 1.391 121.439 119.950 0.163 0.000 2.046 567 F HA -0.018 4.509 4.527 0.000 0.000 0.297 567 F C 1.730 177.577 175.800 0.078 0.000 1.123 567 F CA 1.861 59.924 58.000 0.104 0.000 1.199 567 F CB -0.603 38.490 39.000 0.156 0.000 0.972 567 F HN 0.251 nan 8.300 nan 0.000 0.474 568 F N -0.249 119.947 119.950 0.411 0.000 2.102 568 F HA -0.197 4.330 4.527 0.000 0.000 0.298 568 F C 2.369 178.402 175.800 0.388 0.000 1.105 568 F CA 1.529 59.788 58.000 0.432 0.000 1.239 568 F CB -1.022 38.354 39.000 0.627 0.000 0.991 568 F HN -0.209 nan 8.300 nan 0.000 0.474 569 V N -0.210 119.951 119.914 0.411 0.000 2.332 569 V HA -0.312 3.808 4.120 0.000 0.000 0.248 569 V C 2.473 178.602 176.094 0.059 0.000 1.055 569 V CA 1.915 64.320 62.300 0.175 0.000 1.038 569 V CB -0.524 31.336 31.823 0.061 0.000 0.651 569 V HN 0.156 nan 8.190 nan 0.000 0.450 570 R N 0.119 120.545 120.500 -0.123 0.000 2.070 570 R HA -0.007 4.333 4.340 0.000 0.000 0.233 570 R C 1.650 177.766 176.300 -0.307 0.000 1.137 570 R CA 1.576 57.462 56.100 -0.358 0.000 0.945 570 R CB -0.489 29.262 30.300 -0.917 0.000 0.845 570 R HN 0.495 nan 8.270 nan 0.000 0.430 571 L N 0.000 121.008 121.223 -0.359 0.000 2.783 571 L HA 0.083 4.423 4.340 0.000 0.000 0.236 571 L C 1.395 178.209 176.870 -0.093 0.000 1.225 571 L CA -0.421 54.221 54.840 -0.330 0.000 1.026 571 L CB -0.216 41.472 42.059 -0.619 0.000 1.314 571 L HN 0.352 nan 8.230 nan 0.000 0.489 572 W N 1.688 122.915 121.300 -0.121 0.000 2.333 572 W HA -0.168 4.492 4.660 -0.000 0.000 0.316 572 W C 1.810 178.326 176.519 -0.005 0.000 1.215 572 W CA 1.980 59.324 57.345 -0.003 0.000 1.278 572 W CB -0.031 29.445 29.460 0.027 0.000 1.154 572 W HN 0.365 nan 8.180 nan 0.000 0.486 573 G N 0.331 109.212 108.800 0.133 0.000 2.443 573 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 573 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 573 G C 1.534 176.407 174.900 -0.045 0.000 1.131 573 G CA 0.409 45.531 45.100 0.036 0.000 0.775 573 G HN 0.269 nan 8.290 nan 0.000 0.547 574 R N -0.684 119.775 120.500 -0.069 0.000 2.297 574 R HA 0.333 4.673 4.340 0.000 0.000 0.197 574 R C 1.409 177.648 176.300 -0.101 0.000 0.943 574 R CA 0.017 56.067 56.100 -0.084 0.000 1.038 574 R CB 0.070 30.306 30.300 -0.106 0.000 0.957 574 R HN 0.291 nan 8.270 nan 0.000 0.484 575 L N 0.368 121.506 121.223 -0.141 0.000 2.728 575 L HA 0.150 4.490 4.340 0.000 0.000 0.238 575 L C -0.455 176.320 176.870 -0.159 0.000 1.143 575 L CA -0.256 54.503 54.840 -0.135 0.000 0.937 575 L CB 0.141 42.111 42.059 -0.148 0.000 1.225 575 L HN 0.117 nan 8.230 nan 0.000 0.507 576 D N 0.689 120.990 120.400 -0.165 0.000 3.205 576 D HA -0.227 4.413 4.640 0.000 0.000 0.227 576 D C 0.402 176.568 176.300 -0.224 0.000 1.171 576 D CA 0.609 54.519 54.000 -0.150 0.000 0.929 576 D CB -0.455 40.296 40.800 -0.081 0.000 0.900 576 D HN 0.233 nan 8.370 nan 0.000 0.404 577 L N 2.447 123.433 121.223 -0.394 0.000 2.803 577 L HA 0.291 4.631 4.340 0.000 0.000 0.246 577 L C 1.558 178.324 176.870 -0.173 0.000 1.100 577 L CA -0.439 54.119 54.840 -0.471 0.000 0.919 577 L CB -0.163 41.194 42.059 -1.169 0.000 1.285 577 L HN 0.434 nan 8.230 nan 0.000 0.522 578 I N 0.000 120.531 120.570 -0.065 0.000 2.984 578 I HA 0.000 4.170 4.170 0.000 0.000 0.288 578 I CA 0.000 61.389 61.300 0.148 0.000 1.566 578 I CB 0.000 38.100 38.000 0.167 0.000 1.214 578 I HN 0.000 nan 8.210 nan 0.000 0.494