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_G 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 TFRFEQPCTD DATA SEQUENCE XXXXQPFNIT 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 0.000 174.739 174.700 0.065 0.000 1.109 301 T CA 0.000 62.177 62.100 0.129 0.000 1.349 301 T CB 0.000 69.030 68.868 0.271 0.000 0.612 302 L N 4.346 125.592 121.223 0.037 0.000 2.372 302 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 302 L C 0.168 177.050 176.870 0.020 0.000 0.989 302 L CA -0.713 54.137 54.840 0.017 0.000 0.841 302 L CB 1.605 43.660 42.059 -0.006 0.000 1.225 302 L HN 0.674 nan 8.230 nan 0.000 0.414 303 N N 2.867 121.583 118.700 0.027 0.000 2.644 303 N HA 0.280 5.020 4.740 -0.000 0.000 0.313 303 N C -0.444 175.062 175.510 -0.007 0.000 1.863 303 N CA -0.275 52.792 53.050 0.029 0.000 0.918 303 N CB 1.712 40.233 38.487 0.056 0.000 1.320 303 N HN 0.661 nan 8.380 nan 0.000 0.490 304 E N -0.170 120.020 120.200 -0.017 0.000 2.166 304 E HA 0.407 4.757 4.350 -0.000 0.000 0.223 304 E C -1.063 175.519 176.600 -0.029 0.000 1.174 304 E CA -0.415 55.968 56.400 -0.028 0.000 0.901 304 E CB 1.374 31.063 29.700 -0.019 0.000 1.893 304 E HN 0.052 nan 8.360 nan 0.000 0.487 311 F N 2.677 122.644 119.950 0.029 0.000 2.459 311 F HA 0.345 4.872 4.527 -0.000 0.000 0.346 311 F C -0.266 175.565 175.800 0.052 0.000 1.128 311 F CA 0.253 58.276 58.000 0.038 0.000 1.268 311 F CB 0.943 39.948 39.000 0.007 0.000 1.161 311 F HN 0.614 nan 8.300 nan 0.000 0.583 312 D N 4.706 124.634 120.400 -0.786 0.000 2.549 312 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 312 D C 0.309 176.021 176.300 -0.981 0.000 1.153 312 D CA -0.455 53.154 54.000 -0.651 0.000 0.861 312 D CB 0.604 41.245 40.800 -0.265 0.000 1.207 312 D HN 0.393 nan 8.370 nan 0.000 0.543 313 F N 3.455 122.907 119.950 -0.829 0.000 2.171 313 F HA 0.104 4.631 4.527 -0.000 0.000 0.300 313 F C 1.953 177.638 175.800 -0.192 0.000 1.090 313 F CA 1.943 59.658 58.000 -0.476 0.000 1.293 313 F CB -0.182 38.791 39.000 -0.046 0.000 1.013 313 F HN 0.500 nan 8.300 nan 0.000 0.486 314 G N -0.745 107.913 108.800 -0.236 0.000 2.450 314 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 314 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 314 G C 1.595 176.367 174.900 -0.214 0.000 1.130 314 G CA 1.387 46.355 45.100 -0.221 0.000 0.760 314 G HN 0.414 nan 8.290 nan 0.000 0.557 315 T N 0.847 115.284 114.554 -0.195 0.000 2.777 315 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 315 T C 2.268 176.937 174.700 -0.052 0.000 1.040 315 T CA 1.389 63.437 62.100 -0.086 0.000 1.141 315 T CB -0.190 68.641 68.868 -0.062 0.000 0.868 315 T HN 0.330 nan 8.240 nan 0.000 0.444 316 M N 1.226 120.712 119.600 -0.189 0.000 2.117 316 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 316 M C 2.087 178.256 176.300 -0.218 0.000 1.065 316 M CA 1.544 56.639 55.300 -0.342 0.000 1.114 316 M CB -0.381 32.034 32.600 -0.307 0.000 1.361 316 M HN 0.051 nan 8.290 nan 0.000 0.408 317 V N 0.564 120.272 119.914 -0.343 0.000 2.343 317 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 317 V C 2.418 178.523 176.094 0.018 0.000 1.051 317 V CA 2.193 64.371 62.300 -0.203 0.000 1.036 317 V CB -1.014 30.622 31.823 -0.312 0.000 0.654 317 V HN 0.588 nan 8.190 nan 0.000 0.451 318 Q N -0.472 119.334 119.800 0.009 0.000 2.045 318 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 318 Q C 1.907 178.018 176.000 0.184 0.000 0.991 318 Q CA 2.762 58.613 55.803 0.081 0.000 0.851 318 Q CB -0.637 28.131 28.738 0.051 0.000 0.911 318 Q HN 0.718 nan 8.270 nan 0.000 0.418 319 W N 0.318 121.628 121.300 0.016 0.000 2.317 319 W HA -0.271 4.388 4.660 -0.000 0.000 0.318 319 W C 2.087 178.655 176.519 0.082 0.000 1.227 319 W CA 2.878 60.276 57.345 0.088 0.000 1.269 319 W CB -0.784 28.716 29.460 0.068 0.000 1.155 319 W HN 0.227 nan 8.180 nan 0.000 0.484 320 A N -0.651 122.218 122.820 0.083 0.000 1.902 320 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 320 A C 1.921 179.404 177.584 -0.168 0.000 1.181 320 A CA 1.730 53.673 52.037 -0.156 0.000 0.623 320 A CB -1.699 17.376 19.000 0.124 0.000 0.818 320 A HN 0.668 nan 8.150 nan 0.000 0.443 321 Y N 1.114 121.348 120.300 -0.109 0.000 2.145 321 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 321 Y C 1.934 177.721 175.900 -0.188 0.000 1.145 321 Y CA 2.035 60.078 58.100 -0.094 0.000 1.148 321 Y CB -0.199 38.240 38.460 -0.035 0.000 0.981 321 Y HN 0.335 nan 8.280 nan 0.000 0.507 322 D N -0.466 119.788 120.400 -0.245 0.000 2.092 322 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 322 D C 1.908 177.833 176.300 -0.626 0.000 0.994 322 D CA 1.926 55.680 54.000 -0.410 0.000 0.828 322 D CB -0.673 39.997 40.800 -0.216 0.000 0.963 322 D HN 0.595 nan 8.370 nan 0.000 0.450 323 H N 0.816 119.428 119.070 -0.763 0.000 2.559 323 H HA 0.042 4.598 4.556 -0.000 0.000 0.273 323 H C 0.371 175.086 175.328 -1.022 0.000 1.000 323 H CA 0.590 55.998 56.048 -1.067 0.000 1.195 323 H CB 0.322 29.001 29.762 -1.805 0.000 1.368 323 H HN 0.209 nan 8.280 nan 0.000 0.592 324 K N -0.205 119.825 120.400 -0.616 0.000 3.071 324 K HA -0.218 4.102 4.320 -0.000 0.000 0.265 324 K C -1.030 175.474 176.600 -0.160 0.000 1.060 324 K CA 0.484 56.549 56.287 -0.370 0.000 0.767 324 K CB -2.419 29.895 32.500 -0.310 0.000 1.241 324 K HN 0.504 nan 8.250 nan 0.000 0.486 325 Y N -0.001 120.209 120.300 -0.151 0.000 2.477 325 Y HA 0.293 4.843 4.550 -0.000 0.000 0.349 325 Y C 1.395 177.276 175.900 -0.032 0.000 0.977 325 Y CA -0.494 57.545 58.100 -0.100 0.000 1.214 325 Y CB 1.095 39.454 38.460 -0.168 0.000 1.124 325 Y HN 0.274 nan 8.280 nan 0.000 0.521 326 A N 2.632 125.539 122.820 0.146 0.000 2.343 326 A HA 0.154 4.474 4.320 -0.000 0.000 0.223 326 A C 0.361 177.997 177.584 0.086 0.000 1.214 326 A CA -0.191 51.905 52.037 0.098 0.000 0.900 326 A CB 0.157 19.198 19.000 0.068 0.000 0.942 326 A HN 0.685 nan 8.150 nan 0.000 0.507 327 E N 0.362 120.615 120.200 0.088 0.000 2.231 327 E HA 0.231 4.581 4.350 -0.000 0.000 0.277 327 E C -0.105 176.543 176.600 0.080 0.000 0.999 327 E CA -0.470 55.972 56.400 0.069 0.000 0.827 327 E CB 1.040 30.770 29.700 0.050 0.000 1.101 327 E HN 0.382 nan 8.360 nan 0.000 0.393 328 E N 1.345 121.592 120.200 0.079 0.000 2.051 328 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 328 E C 2.023 178.683 176.600 0.100 0.000 0.991 328 E CA 1.412 57.871 56.400 0.098 0.000 0.799 328 E CB -0.107 29.646 29.700 0.089 0.000 0.748 328 E HN 0.481 nan 8.360 nan 0.000 0.449 329 S N 1.510 117.254 115.700 0.073 0.000 2.368 329 S HA -0.314 4.156 4.470 -0.000 0.000 0.226 329 S C 2.061 176.711 174.600 0.083 0.000 1.044 329 S CA 2.072 60.310 58.200 0.064 0.000 1.062 329 S CB -0.177 63.040 63.200 0.029 0.000 0.931 329 S HN 0.141 nan 8.310 nan 0.000 0.440 330 K N 0.572 120.999 120.400 0.045 0.000 1.985 330 K HA 0.002 4.322 4.320 -0.000 0.000 0.210 330 K C 2.177 178.794 176.600 0.027 0.000 1.047 330 K CA 1.936 58.214 56.287 -0.015 0.000 0.932 330 K CB -0.537 31.869 32.500 -0.157 0.000 0.716 330 K HN 0.547 nan 8.250 nan 0.000 0.439 331 I N 0.903 121.530 120.570 0.095 0.000 2.185 331 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 331 I C 2.420 178.668 176.117 0.218 0.000 1.088 331 I CA 1.456 62.907 61.300 0.253 0.000 1.347 331 I CB -0.443 37.698 38.000 0.237 0.000 1.041 331 I HN 0.355 nan 8.210 nan 0.000 0.415 332 A N 0.043 122.969 122.820 0.176 0.000 1.855 332 A HA -0.269 4.051 4.320 -0.000 0.000 0.215 332 A C 2.295 180.006 177.584 0.211 0.000 1.191 332 A CA 1.637 53.792 52.037 0.196 0.000 0.613 332 A CB -1.074 18.066 19.000 0.233 0.000 0.829 332 A HN 0.478 nan 8.150 nan 0.000 0.442 333 Y N 0.574 120.917 120.300 0.071 0.000 2.089 333 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 333 Y C 2.350 178.279 175.900 0.048 0.000 1.139 333 Y CA 2.316 60.444 58.100 0.048 0.000 1.123 333 Y CB -0.632 37.838 38.460 0.017 0.000 0.980 333 Y HN 0.383 nan 8.280 nan 0.000 0.493 334 E N -0.904 119.287 120.200 -0.015 0.000 2.110 334 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 334 E C 2.038 178.694 176.600 0.094 0.000 0.988 334 E CA 1.457 57.852 56.400 -0.008 0.000 0.804 334 E CB -0.710 29.027 29.700 0.063 0.000 0.745 334 E HN 0.593 nan 8.360 nan 0.000 0.458 335 Y N -0.059 120.102 120.300 -0.232 0.000 2.263 335 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 335 Y C 2.021 177.609 175.900 -0.521 0.000 1.130 335 Y CA 1.171 58.755 58.100 -0.860 0.000 1.179 335 Y CB -0.609 37.155 38.460 -1.160 0.000 0.998 335 Y HN 0.101 nan 8.280 nan 0.000 0.532 336 A N -0.241 122.433 122.820 -0.245 0.000 1.930 336 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 336 A C 2.321 179.782 177.584 -0.204 0.000 1.175 336 A CA 1.508 53.457 52.037 -0.147 0.000 0.627 336 A CB -1.001 18.027 19.000 0.046 0.000 0.815 336 A HN 0.491 nan 8.150 nan 0.000 0.443 337 L N -0.664 120.404 121.223 -0.260 0.000 2.017 337 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 337 L C 2.647 179.399 176.870 -0.197 0.000 1.073 337 L CA 1.009 55.708 54.840 -0.235 0.000 0.745 337 L CB -0.495 41.383 42.059 -0.302 0.000 0.894 337 L HN 0.402 nan 8.230 nan 0.000 0.432 338 A N -0.294 122.381 122.820 -0.241 0.000 2.207 338 A HA 0.150 4.470 4.320 -0.000 0.000 0.205 338 A C 1.969 179.347 177.584 -0.343 0.000 1.310 338 A CA 1.016 52.901 52.037 -0.254 0.000 0.926 338 A CB -0.628 18.192 19.000 -0.301 0.000 0.778 338 A HN 0.422 nan 8.150 nan 0.000 0.497 339 A N -1.136 121.514 122.820 -0.283 0.000 2.115 339 A HA 0.382 4.702 4.320 -0.000 0.000 0.211 339 A C 2.124 179.619 177.584 -0.148 0.000 1.169 339 A CA 1.070 52.956 52.037 -0.251 0.000 0.787 339 A CB -0.594 18.284 19.000 -0.203 0.000 0.858 339 A HN 0.613 nan 8.150 nan 0.000 0.474 340 G N 0.671 109.404 108.800 -0.112 0.000 2.421 340 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 340 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 340 G C 1.910 176.773 174.900 -0.061 0.000 1.171 340 G CA 1.840 46.898 45.100 -0.070 0.000 0.775 340 G HN 0.687 nan 8.290 nan 0.000 0.543 341 S N 0.515 116.176 115.700 -0.065 0.000 2.294 341 S HA 0.013 4.483 4.470 -0.000 0.000 0.203 341 S C 0.925 175.489 174.600 -0.060 0.000 1.022 341 S CA 0.499 58.672 58.200 -0.044 0.000 0.955 341 S CB -0.635 62.553 63.200 -0.020 0.000 0.943 341 S HN 0.230 nan 8.310 nan 0.000 0.472 342 D N 2.599 122.947 120.400 -0.088 0.000 2.479 342 D HA 0.093 4.733 4.640 -0.000 0.000 0.257 342 D C 0.942 177.156 176.300 -0.144 0.000 1.230 342 D CA 0.522 54.455 54.000 -0.113 0.000 0.912 342 D CB 0.664 41.356 40.800 -0.179 0.000 1.130 342 D HN 0.423 nan 8.370 nan 0.000 0.515 343 S N 2.524 118.180 115.700 -0.073 0.000 2.605 343 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 343 S C 1.351 175.943 174.600 -0.013 0.000 0.958 343 S CA -0.230 57.941 58.200 -0.049 0.000 0.919 343 S CB -0.032 63.157 63.200 -0.019 0.000 0.780 343 S HN 0.455 nan 8.310 nan 0.000 0.507 344 N N 2.329 121.023 118.700 -0.010 0.000 2.336 344 N HA 0.207 4.947 4.740 -0.000 0.000 0.177 344 N C 1.784 177.358 175.510 0.107 0.000 1.018 344 N CA 1.156 54.276 53.050 0.117 0.000 0.878 344 N CB -0.544 38.041 38.487 0.163 0.000 0.997 344 N HN 0.419 nan 8.380 nan 0.000 0.433 345 A N 0.938 123.563 122.820 -0.325 0.000 1.972 345 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 345 A C 2.186 179.629 177.584 -0.235 0.000 1.169 345 A CA 1.529 53.105 52.037 -0.768 0.000 0.635 345 A CB -0.665 17.536 19.000 -1.332 0.000 0.810 345 A HN 0.470 nan 8.150 nan 0.000 0.446 346 R N -0.200 120.216 120.500 -0.140 0.000 2.075 346 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 346 R C 2.191 178.490 176.300 -0.000 0.000 1.126 346 R CA 1.601 57.666 56.100 -0.058 0.000 0.963 346 R CB -0.517 29.751 30.300 -0.053 0.000 0.858 346 R HN 0.343 nan 8.270 nan 0.000 0.435 347 A N 0.918 123.775 122.820 0.061 0.000 1.877 347 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 347 A C 2.038 179.620 177.584 -0.003 0.000 1.186 347 A CA 1.385 53.479 52.037 0.096 0.000 0.620 347 A CB -0.980 18.163 19.000 0.238 0.000 0.822 347 A HN 0.580 nan 8.150 nan 0.000 0.443 348 F N 1.006 120.816 119.950 -0.232 0.000 2.063 348 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 348 F C 1.812 177.429 175.800 -0.306 0.000 1.105 348 F CA 2.338 59.988 58.000 -0.584 0.000 1.215 348 F CB -0.451 38.316 39.000 -0.388 0.000 0.972 348 F HN 0.160 nan 8.300 nan 0.000 0.483 349 L N -0.110 120.986 121.223 -0.212 0.000 2.275 349 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 349 L C 2.567 179.306 176.870 -0.218 0.000 1.119 349 L CA 0.866 55.553 54.840 -0.256 0.000 0.790 349 L CB -1.082 40.945 42.059 -0.054 0.000 0.919 349 L HN 0.329 nan 8.230 nan 0.000 0.443 350 A N -0.487 122.236 122.820 -0.162 0.000 2.169 350 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 350 A C 1.312 178.825 177.584 -0.118 0.000 1.153 350 A CA 0.654 52.626 52.037 -0.108 0.000 0.756 350 A CB -0.604 18.364 19.000 -0.052 0.000 0.813 350 A HN 0.417 nan 8.150 nan 0.000 0.471 351 T N -2.520 111.921 114.554 -0.188 0.000 2.910 351 T HA 0.281 4.631 4.350 -0.000 0.000 0.293 351 T C 0.381 174.995 174.700 -0.144 0.000 1.015 351 T CA -0.165 61.853 62.100 -0.136 0.000 1.094 351 T CB 0.788 69.580 68.868 -0.127 0.000 0.968 351 T HN 0.153 nan 8.240 nan 0.000 0.521 352 N N 0.543 119.198 118.700 -0.074 0.000 2.422 352 N HA 0.069 4.808 4.740 -0.000 0.000 0.181 352 N C 0.941 176.403 175.510 -0.080 0.000 1.080 352 N CA 0.310 53.315 53.050 -0.075 0.000 0.893 352 N CB 0.298 38.757 38.487 -0.046 0.000 0.973 352 N HN 0.758 nan 8.380 nan 0.000 0.456 353 S N -0.701 114.961 115.700 -0.063 0.000 2.506 353 S HA 0.217 4.687 4.470 -0.000 0.000 0.245 353 S C 1.103 175.641 174.600 -0.104 0.000 1.088 353 S CA -0.522 57.611 58.200 -0.111 0.000 1.099 353 S CB 0.295 63.402 63.200 -0.155 0.000 0.805 353 S HN 0.106 nan 8.310 nan 0.000 0.461 354 Q N 1.526 121.244 119.800 -0.137 0.000 2.077 354 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 354 Q C 2.456 178.450 176.000 -0.010 0.000 0.989 354 Q CA 1.869 57.521 55.803 -0.252 0.000 0.853 354 Q CB -0.501 27.955 28.738 -0.469 0.000 0.907 354 Q HN 0.826 nan 8.270 nan 0.000 0.418 355 A N 1.446 124.245 122.820 -0.035 0.000 1.873 355 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 355 A C 2.003 179.596 177.584 0.015 0.000 1.193 355 A CA 1.877 53.923 52.037 0.016 0.000 0.629 355 A CB -0.620 18.371 19.000 -0.016 0.000 0.826 355 A HN 0.253 nan 8.150 nan 0.000 0.447 356 K N -1.424 118.913 120.400 -0.104 0.000 2.103 356 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 356 K C 1.974 178.516 176.600 -0.098 0.000 1.048 356 K CA 1.642 57.832 56.287 -0.163 0.000 0.930 356 K CB -0.292 32.026 32.500 -0.303 0.000 0.716 356 K HN 0.684 nan 8.250 nan 0.000 0.444 357 H N -0.129 119.022 119.070 0.134 0.000 2.357 357 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 357 H C 2.308 177.874 175.328 0.396 0.000 1.082 357 H CA 1.528 57.762 56.048 0.309 0.000 1.342 357 H CB -0.376 29.647 29.762 0.435 0.000 1.389 357 H HN 0.020 nan 8.280 nan 0.000 0.511 358 V N 1.550 121.734 119.914 0.449 0.000 2.233 358 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 358 V C 2.652 178.888 176.094 0.237 0.000 1.050 358 V CA 1.863 64.360 62.300 0.328 0.000 1.010 358 V CB -0.532 31.459 31.823 0.281 0.000 0.637 358 V HN 0.306 nan 8.190 nan 0.000 0.444 359 K N 0.006 120.502 120.400 0.160 0.000 2.030 359 K HA -0.345 3.975 4.320 -0.000 0.000 0.222 359 K C 1.924 178.591 176.600 0.111 0.000 1.056 359 K CA 2.692 59.036 56.287 0.095 0.000 0.957 359 K CB -0.560 31.960 32.500 0.033 0.000 0.727 359 K HN 0.476 nan 8.250 nan 0.000 0.452 360 D N 0.083 120.557 120.400 0.123 0.000 2.149 360 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 360 D C 1.981 178.515 176.300 0.391 0.000 0.990 360 D CA 0.955 55.041 54.000 0.144 0.000 0.839 360 D CB -0.580 40.157 40.800 -0.104 0.000 0.948 360 D HN 0.308 nan 8.370 nan 0.000 0.460 361 C N 0.650 120.252 119.300 0.504 0.000 2.442 361 C HA -0.023 4.436 4.460 -0.000 0.000 0.279 361 C C 2.879 177.979 174.990 0.183 0.000 1.237 361 C CA 1.370 60.612 59.018 0.374 0.000 1.722 361 C CB -1.128 26.778 27.740 0.276 0.000 2.056 361 C HN 0.369 nan 8.230 nan 0.000 0.469 362 A N -0.006 122.903 122.820 0.149 0.000 1.884 362 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 362 A C 2.243 179.827 177.584 -0.001 0.000 1.197 362 A CA 3.073 55.158 52.037 0.081 0.000 0.637 362 A CB -1.572 17.474 19.000 0.077 0.000 0.827 362 A HN 0.681 nan 8.150 nan 0.000 0.450 363 T N -0.017 114.515 114.554 -0.037 0.000 2.580 363 T HA -0.218 4.132 4.350 -0.000 0.000 0.265 363 T C 1.966 176.447 174.700 -0.366 0.000 1.063 363 T CA 1.902 63.864 62.100 -0.230 0.000 1.170 363 T CB -0.330 68.425 68.868 -0.188 0.000 0.863 363 T HN 0.299 nan 8.240 nan 0.000 0.418 364 M N 0.760 120.283 119.600 -0.129 0.000 2.108 364 M HA -0.101 4.379 4.480 -0.000 0.000 0.257 364 M C 2.439 178.602 176.300 -0.228 0.000 1.071 364 M CA 1.229 56.444 55.300 -0.141 0.000 1.093 364 M CB -1.588 31.070 32.600 0.095 0.000 1.345 364 M HN 0.128 nan 8.290 nan 0.000 0.403 365 V N 0.864 120.770 119.914 -0.013 0.000 2.244 365 V HA -0.273 3.847 4.120 -0.000 0.000 0.244 365 V C 2.470 178.626 176.094 0.103 0.000 1.042 365 V CA 2.241 64.625 62.300 0.139 0.000 1.006 365 V CB -0.703 31.211 31.823 0.152 0.000 0.641 365 V HN 0.525 nan 8.190 nan 0.000 0.446 366 R N -0.940 119.566 120.500 0.009 0.000 2.237 366 R HA -0.163 4.177 4.340 -0.000 0.000 0.219 366 R C 2.069 178.401 176.300 0.054 0.000 1.080 366 R CA 1.439 57.555 56.100 0.027 0.000 0.995 366 R CB -0.717 29.582 30.300 -0.001 0.000 0.875 366 R HN 0.493 nan 8.270 nan 0.000 0.462 367 H N 1.000 120.023 119.070 -0.077 0.000 2.267 367 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 367 H C 1.759 177.052 175.328 -0.058 0.000 1.080 367 H CA 1.802 57.766 56.048 -0.139 0.000 1.278 367 H CB -0.762 28.808 29.762 -0.320 0.000 1.365 367 H HN 0.329 nan 8.280 nan 0.000 0.489 368 Y N 0.330 120.738 120.300 0.180 0.000 2.181 368 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 368 Y C 2.865 178.838 175.900 0.123 0.000 1.146 368 Y CA 0.348 58.505 58.100 0.093 0.000 1.164 368 Y CB -0.235 38.237 38.460 0.019 0.000 0.982 368 Y HN 0.037 nan 8.280 nan 0.000 0.515 369 L N -0.180 121.227 121.223 0.308 0.000 2.056 369 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 369 L C 2.647 179.599 176.870 0.136 0.000 1.078 369 L CA 1.366 56.335 54.840 0.215 0.000 0.749 369 L CB -0.544 41.610 42.059 0.158 0.000 0.901 369 L HN 0.198 nan 8.230 nan 0.000 0.433 370 R N 0.582 121.149 120.500 0.111 0.000 2.091 370 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 370 R C 2.277 178.612 176.300 0.057 0.000 1.136 370 R CA 1.694 57.833 56.100 0.066 0.000 0.959 370 R CB -0.248 30.091 30.300 0.065 0.000 0.856 370 R HN 0.331 nan 8.270 nan 0.000 0.437 371 A N 1.452 124.325 122.820 0.090 0.000 1.930 371 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 371 A C 1.891 179.512 177.584 0.062 0.000 1.175 371 A CA 1.579 53.657 52.037 0.069 0.000 0.627 371 A CB -0.449 18.606 19.000 0.093 0.000 0.815 371 A HN 0.729 nan 8.150 nan 0.000 0.443 372 E N -1.343 118.912 120.200 0.092 0.000 2.285 372 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 372 E C 1.605 178.241 176.600 0.061 0.000 0.997 372 E CA 1.272 57.719 56.400 0.077 0.000 0.845 372 E CB -0.586 29.177 29.700 0.106 0.000 0.782 372 E HN 0.374 nan 8.360 nan 0.000 0.491 373 T N 1.030 115.617 114.554 0.054 0.000 2.857 373 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 373 T C 1.778 176.440 174.700 -0.064 0.000 1.048 373 T CA 0.984 63.094 62.100 0.017 0.000 1.139 373 T CB -0.003 68.873 68.868 0.013 0.000 0.874 373 T HN 0.117 nan 8.240 nan 0.000 0.455 374 Q N 0.942 120.711 119.800 -0.051 0.000 2.119 374 Q HA 0.121 4.461 4.340 -0.000 0.000 0.201 374 Q C 2.651 178.622 176.000 -0.049 0.000 0.972 374 Q CA 1.282 57.042 55.803 -0.072 0.000 0.847 374 Q CB -0.751 27.955 28.738 -0.053 0.000 0.903 374 Q HN 0.552 nan 8.270 nan 0.000 0.433 375 A N 0.869 123.679 122.820 -0.017 0.000 1.978 375 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 375 A C 1.120 178.705 177.584 0.001 0.000 1.170 375 A CA 0.555 52.589 52.037 -0.005 0.000 0.636 375 A CB -0.325 18.681 19.000 0.010 0.000 0.810 375 A HN 0.199 nan 8.150 nan 0.000 0.448 376 L N 1.395 122.625 121.223 0.011 0.000 2.456 376 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 376 L C 1.074 177.955 176.870 0.019 0.000 1.189 376 L CA 0.394 55.257 54.840 0.039 0.000 0.846 376 L CB 0.401 42.519 42.059 0.097 0.000 1.111 376 L HN 0.495 nan 8.230 nan 0.000 0.475 377 S N 2.540 118.264 115.700 0.040 0.000 2.585 377 S HA 0.094 4.564 4.470 -0.000 0.000 0.273 377 S C 1.076 175.713 174.600 0.063 0.000 1.339 377 S CA -0.630 57.588 58.200 0.031 0.000 1.028 377 S CB 0.998 64.221 63.200 0.038 0.000 0.906 377 S HN 0.593 nan 8.310 nan 0.000 0.528 378 M N 2.352 121.969 119.600 0.028 0.000 2.082 378 M HA 0.017 4.497 4.480 -0.000 0.000 0.258 378 M C -1.396 174.981 176.300 0.128 0.000 1.069 378 M CA 1.432 56.768 55.300 0.059 0.000 1.102 378 M CB -2.037 30.561 32.600 -0.004 0.000 1.336 378 M HN 0.541 nan 8.290 nan 0.000 0.404 379 P HA -0.110 nan 4.420 nan 0.000 0.214 379 P C 1.256 178.733 177.300 0.296 0.000 1.163 379 P CA 2.473 65.650 63.100 0.129 0.000 0.889 379 P CB -0.436 31.326 31.700 0.103 0.000 0.790 380 A N -1.749 121.202 122.820 0.219 0.000 1.972 380 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 380 A C 2.303 179.996 177.584 0.183 0.000 1.169 380 A CA 1.532 53.684 52.037 0.192 0.000 0.635 380 A CB -1.838 17.241 19.000 0.131 0.000 0.810 380 A HN 0.184 nan 8.150 nan 0.000 0.446 381 Y N 0.279 120.613 120.300 0.056 0.000 2.133 381 Y HA -0.125 4.425 4.550 -0.000 0.000 0.287 381 Y C 1.968 177.866 175.900 -0.003 0.000 1.134 381 Y CA 1.651 59.754 58.100 0.005 0.000 1.133 381 Y CB -0.373 38.072 38.460 -0.024 0.000 0.987 381 Y HN 0.229 nan 8.280 nan 0.000 0.502 382 I N 0.645 121.216 120.570 0.002 0.000 2.264 382 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 382 I C 2.589 178.706 176.117 -0.000 0.000 1.111 382 I CA 1.797 63.041 61.300 -0.093 0.000 1.382 382 I CB -0.433 37.621 38.000 0.091 0.000 1.060 382 I HN 0.223 nan 8.210 nan 0.000 0.418 383 K N 1.231 121.732 120.400 0.167 0.000 2.009 383 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 383 K C 2.213 178.762 176.600 -0.086 0.000 1.049 383 K CA 1.779 58.091 56.287 0.041 0.000 0.929 383 K CB -0.197 32.335 32.500 0.053 0.000 0.714 383 K HN 0.307 nan 8.250 nan 0.000 0.440 384 A N 1.463 124.201 122.820 -0.137 0.000 1.908 384 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 384 A C 2.041 179.446 177.584 -0.299 0.000 1.181 384 A CA 1.376 53.299 52.037 -0.191 0.000 0.627 384 A CB -0.473 18.421 19.000 -0.177 0.000 0.818 384 A HN 0.252 nan 8.150 nan 0.000 0.445 385 R N -0.648 119.550 120.500 -0.502 0.000 2.120 385 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 385 R C 2.160 178.139 176.300 -0.535 0.000 1.123 385 R CA 1.239 56.921 56.100 -0.696 0.000 0.975 385 R CB -1.756 27.877 30.300 -1.113 0.000 0.866 385 R HN 0.627 nan 8.270 nan 0.000 0.446 386 C N 0.498 119.674 119.300 -0.207 0.000 2.453 386 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 386 C C 2.634 177.648 174.990 0.040 0.000 1.262 386 C CA 0.509 59.597 59.018 0.117 0.000 1.718 386 C CB -0.563 27.282 27.740 0.176 0.000 2.031 386 C HN 0.440 nan 8.230 nan 0.000 0.480 387 K N 0.183 120.556 120.400 -0.045 0.000 2.211 387 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 387 K C 1.897 178.467 176.600 -0.049 0.000 1.047 387 K CA 0.939 57.197 56.287 -0.047 0.000 0.935 387 K CB -0.191 32.265 32.500 -0.074 0.000 0.728 387 K HN 0.369 nan 8.250 nan 0.000 0.452 388 L N 0.214 121.385 121.223 -0.087 0.000 2.162 388 L HA 0.172 4.512 4.340 -0.000 0.000 0.205 388 L C 0.322 177.180 176.870 -0.019 0.000 1.086 388 L CA 0.546 55.335 54.840 -0.085 0.000 0.778 388 L CB -0.633 41.331 42.059 -0.159 0.000 0.928 388 L HN 0.087 nan 8.230 nan 0.000 0.446 389 A N 0.564 123.400 122.820 0.028 0.000 2.450 389 A HA 0.402 4.721 4.320 -0.000 0.000 0.255 389 A C 0.387 178.046 177.584 0.125 0.000 1.096 389 A CA 0.188 52.309 52.037 0.140 0.000 0.778 389 A CB -0.105 19.094 19.000 0.331 0.000 1.031 389 A HN 0.493 nan 8.150 nan 0.000 0.494 390 T N -0.149 114.471 114.554 0.110 0.000 2.910 390 T HA 0.905 5.255 4.350 -0.000 0.000 0.287 390 T C 0.351 175.100 174.700 0.081 0.000 1.050 390 T CA -0.127 62.021 62.100 0.080 0.000 1.011 390 T CB 1.440 70.339 68.868 0.052 0.000 1.195 390 T HN 2.546 nan 8.240 nan 0.000 0.540 391 G N 0.246 109.080 108.800 0.057 0.000 2.592 391 G HA2 0.185 4.145 3.960 -0.000 0.000 0.684 391 G HA3 0.185 4.145 3.960 -0.000 0.000 0.684 391 G C -1.053 173.870 174.900 0.040 0.000 1.291 391 G CA -0.424 44.701 45.100 0.042 0.000 0.891 391 G HN 0.993 nan 8.290 nan 0.000 0.544 392 E N -0.133 120.079 120.200 0.019 0.000 2.174 392 E HA 0.683 5.033 4.350 -0.000 0.000 0.282 392 E C 0.591 177.192 176.600 0.001 0.000 0.992 392 E CA 0.847 57.254 56.400 0.011 0.000 0.803 392 E CB 0.951 30.648 29.700 -0.006 0.000 1.090 392 E HN 1.686 nan 8.360 nan 0.000 0.396 393 G N 1.497 110.305 108.800 0.012 0.000 2.550 393 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 393 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 393 G C -1.331 173.575 174.900 0.010 0.000 1.402 393 G CA -0.174 44.922 45.100 -0.007 0.000 0.784 393 G HN 0.793 nan 8.290 nan 0.000 0.482 394 S N -0.946 114.743 115.700 -0.019 0.000 2.547 394 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 394 S C 0.494 175.079 174.600 -0.026 0.000 1.150 394 S CA 0.147 58.345 58.200 -0.003 0.000 0.850 394 S CB 0.732 63.868 63.200 -0.107 0.000 1.118 394 S HN 1.732 nan 8.310 nan 0.000 0.461 395 W N 3.029 124.342 121.300 0.020 0.000 2.421 395 W HA 0.012 4.672 4.660 -0.000 0.000 0.270 395 W C 0.963 177.505 176.519 0.038 0.000 1.233 395 W CA 1.003 58.378 57.345 0.051 0.000 1.226 395 W CB -0.943 28.586 29.460 0.116 0.000 1.121 395 W HN 0.792 nan 8.180 nan 0.000 0.579 396 K N 1.144 121.036 120.400 -0.846 0.000 2.113 396 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 396 K C 2.265 178.716 176.600 -0.248 0.000 1.047 396 K CA 2.489 58.323 56.287 -0.756 0.000 0.928 396 K CB -0.278 31.813 32.500 -0.682 0.000 0.716 396 K HN 0.071 nan 8.250 nan 0.000 0.446 397 S N 1.240 116.856 115.700 -0.140 0.000 2.370 397 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 397 S C 1.968 176.636 174.600 0.113 0.000 1.033 397 S CA 1.284 59.516 58.200 0.053 0.000 1.011 397 S CB -0.278 62.886 63.200 -0.060 0.000 0.852 397 S HN 0.227 nan 8.310 nan 0.000 0.457 398 I N 0.986 121.541 120.570 -0.025 0.000 2.202 398 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 398 I C 2.346 178.603 176.117 0.233 0.000 1.091 398 I CA 0.715 62.004 61.300 -0.019 0.000 1.368 398 I CB -0.363 37.456 38.000 -0.302 0.000 1.058 398 I HN 0.214 nan 8.210 nan 0.000 0.410 399 L N 0.477 121.835 121.223 0.226 0.000 2.012 399 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 399 L C 2.452 179.410 176.870 0.147 0.000 1.073 399 L CA 2.213 57.195 54.840 0.237 0.000 0.748 399 L CB -1.002 41.170 42.059 0.189 0.000 0.891 399 L HN 0.199 nan 8.230 nan 0.000 0.431 400 T N -0.534 114.057 114.554 0.061 0.000 2.684 400 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 400 T C 1.628 176.288 174.700 -0.066 0.000 1.036 400 T CA 2.075 64.180 62.100 0.009 0.000 1.148 400 T CB -0.677 68.217 68.868 0.043 0.000 0.863 400 T HN 0.386 nan 8.240 nan 0.000 0.436 401 F N 0.728 120.510 119.950 -0.281 0.000 2.113 401 F HA 0.072 4.599 4.527 -0.000 0.000 0.297 401 F C 1.847 177.424 175.800 -0.371 0.000 1.103 401 F CA 0.812 58.512 58.000 -0.499 0.000 1.248 401 F CB -0.474 38.125 39.000 -0.669 0.000 0.999 401 F HN 0.050 nan 8.300 nan 0.000 0.475 402 F N 0.928 120.809 119.950 -0.116 0.000 2.069 402 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 402 F C 2.298 177.994 175.800 -0.174 0.000 1.113 402 F CA 1.821 59.732 58.000 -0.148 0.000 1.214 402 F CB -1.107 37.901 39.000 0.014 0.000 0.978 402 F HN -0.037 nan 8.300 nan 0.000 0.474 403 N N -0.694 118.065 118.700 0.097 0.000 2.137 403 N HA -0.268 4.471 4.740 -0.000 0.000 0.190 403 N C 1.725 177.178 175.510 -0.095 0.000 1.017 403 N CA 1.383 54.443 53.050 0.016 0.000 0.859 403 N CB -0.991 37.518 38.487 0.038 0.000 1.002 403 N HN 0.356 nan 8.380 nan 0.000 0.428 404 Y N 1.550 121.648 120.300 -0.336 0.000 2.274 404 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 404 Y C 1.363 176.953 175.900 -0.516 0.000 1.145 404 Y CA 1.309 59.138 58.100 -0.452 0.000 1.203 404 Y CB -0.023 38.045 38.460 -0.653 0.000 0.984 404 Y HN 0.048 nan 8.280 nan 0.000 0.533 405 Q N 1.033 120.438 119.800 -0.658 0.000 2.282 405 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 405 Q C -0.208 175.610 176.000 -0.304 0.000 0.915 405 Q CA 0.287 55.701 55.803 -0.648 0.000 0.949 405 Q CB -0.551 27.606 28.738 -0.969 0.000 1.035 405 Q HN 0.572 nan 8.270 nan 0.000 0.484 406 N N 0.477 119.042 118.700 -0.225 0.000 2.740 406 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 406 N C -0.738 174.779 175.510 0.013 0.000 1.062 406 N CA 0.722 53.716 53.050 -0.094 0.000 0.704 406 N CB -1.395 37.030 38.487 -0.104 0.000 0.968 406 N HN 0.345 nan 8.380 nan 0.000 0.547 407 I N 0.596 121.216 120.570 0.084 0.000 2.466 407 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 407 I C 0.386 176.633 176.117 0.217 0.000 1.026 407 I CA -0.686 60.746 61.300 0.220 0.000 1.078 407 I CB 1.885 40.154 38.000 0.448 0.000 1.249 407 I HN -0.153 nan 8.210 nan 0.000 0.429 408 E N 5.294 125.596 120.200 0.169 0.000 2.366 408 E HA -0.007 4.343 4.350 -0.000 0.000 0.266 408 E C 0.817 177.499 176.600 0.135 0.000 1.015 408 E CA -0.091 56.390 56.400 0.135 0.000 0.906 408 E CB 1.334 31.096 29.700 0.103 0.000 0.979 408 E HN 0.489 nan 8.360 nan 0.000 0.443 409 L N 5.035 126.328 121.223 0.116 0.000 2.081 409 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 409 L C 1.921 178.841 176.870 0.084 0.000 1.080 409 L CA 1.482 56.355 54.840 0.056 0.000 0.754 409 L CB -0.238 41.922 42.059 0.169 0.000 0.893 409 L HN 0.657 nan 8.230 nan 0.000 0.433 410 I N -0.931 119.690 120.570 0.086 0.000 2.454 410 I HA -0.281 3.889 4.170 -0.000 0.000 0.254 410 I C 1.976 178.141 176.117 0.081 0.000 1.156 410 I CA 1.619 62.956 61.300 0.060 0.000 1.433 410 I CB -0.644 37.378 38.000 0.036 0.000 1.082 410 I HN 0.374 nan 8.210 nan 0.000 0.432 411 T N 1.113 115.745 114.554 0.129 0.000 2.708 411 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 411 T C 1.617 176.510 174.700 0.320 0.000 1.037 411 T CA 1.755 63.968 62.100 0.187 0.000 1.146 411 T CB -0.556 68.444 68.868 0.219 0.000 0.865 411 T HN 0.385 nan 8.240 nan 0.000 0.435 412 F N 1.716 121.747 119.950 0.135 0.000 2.102 412 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 412 F C 1.930 177.755 175.800 0.042 0.000 1.105 412 F CA 0.715 58.700 58.000 -0.025 0.000 1.239 412 F CB -0.644 37.894 39.000 -0.769 0.000 0.991 412 F HN 0.079 nan 8.300 nan 0.000 0.474 413 I N 0.649 121.157 120.570 -0.104 0.000 2.069 413 I HA -0.439 3.731 4.170 -0.000 0.000 0.237 413 I C 2.284 178.318 176.117 -0.138 0.000 1.053 413 I CA 1.753 62.958 61.300 -0.158 0.000 1.311 413 I CB -0.877 37.089 38.000 -0.058 0.000 1.030 413 I HN 0.174 nan 8.210 nan 0.000 0.398 414 N N 1.047 119.720 118.700 -0.045 0.000 2.049 414 N HA -0.250 4.490 4.740 -0.000 0.000 0.198 414 N C 1.848 177.359 175.510 0.002 0.000 1.030 414 N CA 2.050 55.090 53.050 -0.015 0.000 0.870 414 N CB -0.696 37.798 38.487 0.011 0.000 1.045 414 N HN 0.466 nan 8.380 nan 0.000 0.434 415 A N 0.791 123.635 122.820 0.039 0.000 1.883 415 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 415 A C 2.336 179.957 177.584 0.061 0.000 1.186 415 A CA 1.378 53.473 52.037 0.098 0.000 0.624 415 A CB -0.906 18.274 19.000 0.301 0.000 0.822 415 A HN 0.282 nan 8.150 nan 0.000 0.444 416 L N 0.026 121.160 121.223 -0.148 0.000 2.083 416 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 416 L C 2.405 179.344 176.870 0.116 0.000 1.083 416 L CA 2.578 57.348 54.840 -0.117 0.000 0.752 416 L CB -0.415 41.333 42.059 -0.518 0.000 0.899 416 L HN 0.517 nan 8.230 nan 0.000 0.433 417 K N -0.970 119.445 120.400 0.025 0.000 2.063 417 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 417 K C 1.981 178.623 176.600 0.071 0.000 1.048 417 K CA 1.713 58.021 56.287 0.035 0.000 0.928 417 K CB -0.129 32.359 32.500 -0.020 0.000 0.713 417 K HN 0.258 nan 8.250 nan 0.000 0.442 418 L N -0.020 121.260 121.223 0.094 0.000 2.044 418 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 418 L C 2.145 179.105 176.870 0.149 0.000 1.075 418 L CA 1.528 56.425 54.840 0.095 0.000 0.747 418 L CB -1.058 41.056 42.059 0.091 0.000 0.903 418 L HN 0.388 nan 8.230 nan 0.000 0.435 419 W N -0.104 121.210 121.300 0.023 0.000 2.350 419 W HA -0.212 4.448 4.660 -0.000 0.000 0.289 419 W C 2.150 178.699 176.519 0.050 0.000 1.215 419 W CA 1.416 58.791 57.345 0.051 0.000 1.236 419 W CB -0.041 29.467 29.460 0.081 0.000 1.130 419 W HN 0.063 nan 8.180 nan 0.000 0.541 420 L N 0.371 121.720 121.223 0.209 0.000 2.156 420 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 420 L C 2.196 179.010 176.870 -0.093 0.000 1.095 420 L CA 1.314 56.172 54.840 0.031 0.000 0.770 420 L CB -0.578 41.591 42.059 0.185 0.000 0.914 420 L HN -0.111 nan 8.230 nan 0.000 0.439 421 K N -0.200 120.168 120.400 -0.054 0.000 2.426 421 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 421 K C 1.086 177.620 176.600 -0.109 0.000 1.028 421 K CA 0.563 56.806 56.287 -0.073 0.000 1.047 421 K CB 0.267 32.742 32.500 -0.042 0.000 0.821 421 K HN 0.341 nan 8.250 nan 0.000 0.513 422 G N 2.311 111.020 108.800 -0.153 0.000 2.198 422 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 422 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 422 G C 0.014 174.859 174.900 -0.090 0.000 1.042 422 G CA -0.220 44.777 45.100 -0.173 0.000 0.791 422 G HN 0.209 nan 8.290 nan 0.000 0.502 423 I N 1.605 122.146 120.570 -0.047 0.000 2.668 423 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 423 I C -1.345 174.766 176.117 -0.010 0.000 1.168 423 I CA -1.452 59.832 61.300 -0.027 0.000 1.424 423 I CB 0.521 38.516 38.000 -0.008 0.000 1.377 423 I HN -0.064 nan 8.210 nan 0.000 0.560 424 P HA -0.114 nan 4.420 nan 0.000 0.261 424 P C 0.463 177.773 177.300 0.018 0.000 1.158 424 P CA 1.084 64.177 63.100 -0.012 0.000 0.758 424 P CB 0.214 31.887 31.700 -0.046 0.000 0.763 425 K N 2.154 122.580 120.400 0.044 0.000 3.547 425 K HA -0.235 4.085 4.320 -0.000 0.000 0.309 425 K C 0.922 177.566 176.600 0.073 0.000 1.324 425 K CA 1.899 58.215 56.287 0.049 0.000 0.988 425 K CB -2.706 29.800 32.500 0.011 0.000 1.261 425 K HN 0.579 nan 8.250 nan 0.000 0.444 426 K N -0.260 120.194 120.400 0.091 0.000 2.438 426 K HA 0.201 4.521 4.320 -0.000 0.000 0.205 426 K C 0.881 177.620 176.600 0.231 0.000 1.033 426 K CA 0.225 56.595 56.287 0.139 0.000 1.089 426 K CB 0.357 32.922 32.500 0.108 0.000 0.857 426 K HN 0.598 nan 8.250 nan 0.000 0.522 427 N N 0.491 119.306 118.700 0.191 0.000 2.467 427 N HA -0.053 4.686 4.740 -0.000 0.000 0.184 427 N C -0.654 175.080 175.510 0.373 0.000 1.106 427 N CA 0.208 53.351 53.050 0.154 0.000 0.892 427 N CB 0.462 38.988 38.487 0.066 0.000 0.969 427 N HN 0.048 nan 8.380 nan 0.000 0.454 428 C N 1.415 120.998 119.300 0.472 0.000 2.446 428 C HA 0.513 4.973 4.460 -0.000 0.000 0.329 428 C C -0.937 174.276 174.990 0.371 0.000 1.166 428 C CA -0.875 58.440 59.018 0.494 0.000 1.341 428 C CB -0.029 27.927 27.740 0.360 0.000 1.970 428 C HN 0.109 nan 8.230 nan 0.000 0.452 429 L N 5.850 127.245 121.223 0.288 0.000 2.296 429 L HA 0.788 5.128 4.340 -0.000 0.000 0.286 429 L C 0.417 177.375 176.870 0.147 0.000 1.023 429 L CA -0.190 54.721 54.840 0.118 0.000 0.812 429 L CB 1.431 43.454 42.059 -0.060 0.000 1.223 429 L HN 0.833 nan 8.230 nan 0.000 0.421 430 A N 3.196 126.039 122.820 0.037 0.000 2.374 430 A HA 0.862 5.182 4.320 -0.000 0.000 0.317 430 A C -1.287 176.200 177.584 -0.162 0.000 1.094 430 A CA -0.360 51.731 52.037 0.091 0.000 0.765 430 A CB 1.017 20.114 19.000 0.161 0.000 1.268 430 A HN 0.541 nan 8.150 nan 0.000 0.438 431 F N 1.334 121.272 119.950 -0.021 0.000 2.445 431 F HA 0.569 5.096 4.527 -0.000 0.000 0.348 431 F C -0.424 175.288 175.800 -0.147 0.000 1.125 431 F CA -0.195 57.680 58.000 -0.208 0.000 0.983 431 F CB 1.749 40.472 39.000 -0.462 0.000 1.198 431 F HN 0.282 nan 8.300 nan 0.000 0.436 432 I N 2.541 123.108 120.570 -0.006 0.000 2.465 432 I HA 0.863 5.033 4.170 -0.000 0.000 0.291 432 I C 0.187 176.339 176.117 0.059 0.000 1.014 432 I CA -0.085 61.233 61.300 0.030 0.000 1.093 432 I CB 1.826 39.814 38.000 -0.019 0.000 1.267 432 I HN 0.680 nan 8.210 nan 0.000 0.431 433 G N 5.951 114.796 108.800 0.076 0.000 2.340 433 G HA2 0.424 4.384 3.960 -0.000 0.000 0.299 433 G HA3 0.424 4.384 3.960 -0.000 0.000 0.299 433 G C -3.291 171.656 174.900 0.080 0.000 1.291 433 G CA -0.696 44.458 45.100 0.089 0.000 0.841 433 G HN 0.305 nan 8.290 nan 0.000 0.500 434 P HA 0.315 nan 4.420 nan 0.000 0.273 434 P C -2.610 174.736 177.300 0.077 0.000 1.250 434 P CA -1.031 62.108 63.100 0.065 0.000 0.793 434 P CB 0.172 31.902 31.700 0.051 0.000 1.011 435 P HA -0.034 nan 4.420 nan 0.000 0.269 435 P C 0.070 177.417 177.300 0.079 0.000 1.209 435 P CA 0.451 63.593 63.100 0.070 0.000 0.776 435 P CB -0.049 31.685 31.700 0.056 0.000 0.876 436 N N 0.107 118.861 118.700 0.091 0.000 2.862 436 N HA -0.095 4.645 4.740 -0.000 0.000 0.246 436 N C 0.174 175.767 175.510 0.138 0.000 1.111 436 N CA 1.307 54.418 53.050 0.102 0.000 0.688 436 N CB -1.723 36.811 38.487 0.079 0.000 1.018 436 N HN 0.659 nan 8.380 nan 0.000 0.556 437 T N -4.093 110.574 114.554 0.189 0.000 3.145 437 T HA 0.474 4.824 4.350 -0.000 0.000 0.281 437 T C 1.180 176.155 174.700 0.458 0.000 1.003 437 T CA 0.785 63.036 62.100 0.252 0.000 0.901 437 T CB 0.740 69.751 68.868 0.238 0.000 1.112 437 T HN 0.698 nan 8.240 nan 0.000 0.535 438 G N 2.681 111.709 108.800 0.381 0.000 2.148 438 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.254 438 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.254 438 G C 0.853 175.928 174.900 0.292 0.000 0.981 438 G CA 0.647 45.955 45.100 0.348 0.000 0.670 438 G HN 0.680 nan 8.290 nan 0.000 0.528 439 K N 0.518 121.092 120.400 0.290 0.000 1.991 439 K HA -0.052 4.268 4.320 -0.000 0.000 0.212 439 K C 2.539 179.069 176.600 -0.116 0.000 1.049 439 K CA 1.832 58.116 56.287 -0.005 0.000 0.932 439 K CB -0.607 31.883 32.500 -0.016 0.000 0.717 439 K HN 0.267 nan 8.250 nan 0.000 0.441 440 S N 1.693 117.371 115.700 -0.037 0.000 2.370 440 S HA -0.189 4.280 4.470 -0.000 0.000 0.226 440 S C 2.053 176.608 174.600 -0.074 0.000 1.033 440 S CA 2.082 60.253 58.200 -0.049 0.000 1.011 440 S CB -0.347 62.849 63.200 -0.006 0.000 0.852 440 S HN 0.460 nan 8.310 nan 0.000 0.457 441 M N 1.342 120.898 119.600 -0.074 0.000 2.175 441 M HA 0.139 4.619 4.480 -0.000 0.000 0.264 441 M C 1.875 178.089 176.300 -0.143 0.000 1.063 441 M CA 1.406 56.648 55.300 -0.097 0.000 1.119 441 M CB -0.907 31.634 32.600 -0.099 0.000 1.377 441 M HN 0.209 nan 8.290 nan 0.000 0.415 442 L N -0.018 121.064 121.223 -0.236 0.000 2.005 442 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 442 L C 2.257 179.021 176.870 -0.178 0.000 1.072 442 L CA 1.768 56.459 54.840 -0.249 0.000 0.744 442 L CB -0.609 41.225 42.059 -0.375 0.000 0.895 442 L HN 0.594 nan 8.230 nan 0.000 0.433 443 C N -0.051 119.053 119.300 -0.326 0.000 2.432 443 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 443 C C 2.492 177.423 174.990 -0.099 0.000 1.249 443 C CA 1.426 60.274 59.018 -0.284 0.000 1.725 443 C CB -1.534 26.028 27.740 -0.297 0.000 2.028 443 C HN 0.646 nan 8.230 nan 0.000 0.477 444 N N 1.018 119.689 118.700 -0.048 0.000 2.120 444 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 444 N C 1.924 177.490 175.510 0.093 0.000 1.024 444 N CA 1.931 54.999 53.050 0.029 0.000 0.852 444 N CB -0.133 38.370 38.487 0.027 0.000 1.003 444 N HN 0.645 nan 8.380 nan 0.000 0.424 445 S N 0.361 116.130 115.700 0.115 0.000 2.399 445 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 445 S C 1.858 176.577 174.600 0.198 0.000 1.022 445 S CA 0.615 58.967 58.200 0.253 0.000 0.983 445 S CB -0.439 62.982 63.200 0.369 0.000 0.803 445 S HN 0.247 nan 8.310 nan 0.000 0.480 446 L N 1.512 122.696 121.223 -0.067 0.000 1.988 446 L HA 0.110 4.450 4.340 -0.000 0.000 0.207 446 L C 2.299 179.076 176.870 -0.156 0.000 1.071 446 L CA 1.518 55.992 54.840 -0.609 0.000 0.744 446 L CB -0.918 40.762 42.059 -0.631 0.000 0.893 446 L HN 0.199 nan 8.230 nan 0.000 0.433 447 I N 0.071 120.628 120.570 -0.022 0.000 2.185 447 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 447 I C 2.655 178.823 176.117 0.085 0.000 1.088 447 I CA 1.803 63.144 61.300 0.068 0.000 1.347 447 I CB -1.415 36.632 38.000 0.077 0.000 1.041 447 I HN 0.552 nan 8.210 nan 0.000 0.415 448 H N 0.320 119.417 119.070 0.046 0.000 2.267 448 H HA -0.276 4.280 4.556 -0.000 0.000 0.297 448 H C 2.326 177.696 175.328 0.070 0.000 1.080 448 H CA 2.375 58.462 56.048 0.066 0.000 1.278 448 H CB -0.696 29.122 29.762 0.092 0.000 1.365 448 H HN 0.277 nan 8.280 nan 0.000 0.489 449 F N 1.399 121.436 119.950 0.144 0.000 2.120 449 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 449 F C 2.450 178.201 175.800 -0.081 0.000 1.095 449 F CA 1.474 59.513 58.000 0.067 0.000 1.249 449 F CB -0.645 38.375 39.000 0.034 0.000 0.995 449 F HN 0.108 nan 8.300 nan 0.000 0.480 450 L N 0.164 121.336 121.223 -0.085 0.000 2.376 450 L HA 0.068 4.408 4.340 -0.000 0.000 0.219 450 L C 1.779 178.582 176.870 -0.112 0.000 1.133 450 L CA 0.779 55.531 54.840 -0.147 0.000 0.816 450 L CB -1.173 40.965 42.059 0.130 0.000 0.933 450 L HN 0.503 nan 8.230 nan 0.000 0.449 451 G N 0.124 108.844 108.800 -0.133 0.000 2.176 451 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.252 451 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.252 451 G C 0.541 175.453 174.900 0.021 0.000 1.024 451 G CA 0.045 45.094 45.100 -0.085 0.000 0.755 451 G HN 0.519 nan 8.290 nan 0.000 0.507 452 G N -0.476 108.346 108.800 0.038 0.000 2.553 452 G HA2 0.730 4.690 3.960 -0.000 0.000 0.278 452 G HA3 0.730 4.690 3.960 -0.000 0.000 0.278 452 G C 0.475 175.394 174.900 0.031 0.000 1.349 452 G CA 0.692 45.825 45.100 0.055 0.000 1.037 452 G HN 1.737 nan 8.290 nan 0.000 0.508 453 S N -1.965 113.757 115.700 0.037 0.000 2.566 453 S HA 0.600 5.070 4.470 -0.000 0.000 0.298 453 S C -0.591 174.041 174.600 0.054 0.000 1.083 453 S CA -0.638 57.582 58.200 0.033 0.000 0.978 453 S CB 1.712 64.920 63.200 0.013 0.000 1.073 453 S HN 1.233 nan 8.310 nan 0.000 0.491 454 V N 1.457 121.409 119.914 0.062 0.000 2.333 454 V HA 0.510 4.630 4.120 -0.000 0.000 0.274 454 V C -0.110 176.045 176.094 0.102 0.000 1.028 454 V CA -0.883 61.467 62.300 0.083 0.000 0.851 454 V CB -0.151 31.722 31.823 0.083 0.000 1.000 454 V HN 0.855 nan 8.190 nan 0.000 0.456 455 L N 3.788 125.083 121.223 0.119 0.000 2.439 455 L HA 0.452 4.792 4.340 -0.000 0.000 0.269 455 L C 0.566 177.632 176.870 0.328 0.000 1.179 455 L CA 0.270 55.227 54.840 0.195 0.000 0.828 455 L CB 0.979 43.100 42.059 0.104 0.000 1.106 455 L HN 0.732 nan 8.230 nan 0.000 0.467 456 S N 1.740 117.703 115.700 0.440 0.000 2.669 456 S HA 0.242 4.712 4.470 -0.000 0.000 0.315 456 S C 0.255 175.008 174.600 0.254 0.000 1.106 456 S CA -0.541 57.843 58.200 0.306 0.000 1.107 456 S CB 0.894 64.207 63.200 0.187 0.000 0.990 456 S HN 0.499 nan 8.310 nan 0.000 0.471 457 F N 3.109 123.000 119.950 -0.098 0.000 2.722 457 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 457 F C 2.016 177.634 175.800 -0.304 0.000 1.175 457 F CA 0.474 58.152 58.000 -0.537 0.000 1.462 457 F CB -0.308 38.404 39.000 -0.479 0.000 1.111 457 F HN 0.735 nan 8.300 nan 0.000 0.592 458 A N 0.293 123.055 122.820 -0.096 0.000 1.902 458 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 458 A C 1.897 179.367 177.584 -0.190 0.000 1.181 458 A CA 1.885 53.866 52.037 -0.093 0.000 0.623 458 A CB -0.596 18.395 19.000 -0.015 0.000 0.818 458 A HN 0.448 nan 8.150 nan 0.000 0.443 459 N N -0.160 118.428 118.700 -0.187 0.000 2.314 459 N HA -0.044 4.696 4.740 -0.000 0.000 0.200 459 N C 1.184 176.467 175.510 -0.379 0.000 1.135 459 N CA 0.622 53.570 53.050 -0.170 0.000 0.835 459 N CB -0.337 38.173 38.487 0.039 0.000 0.989 459 N HN 0.858 nan 8.380 nan 0.000 0.478 460 H N 1.316 119.795 119.070 -0.986 0.000 2.456 460 H HA 0.017 4.573 4.556 -0.000 0.000 0.296 460 H C 0.899 175.801 175.328 -0.709 0.000 1.079 460 H CA 0.926 55.981 56.048 -1.656 0.000 1.322 460 H CB 0.076 28.303 29.762 -2.559 0.000 1.388 460 H HN 0.080 nan 8.280 nan 0.000 0.538 461 K N 1.066 120.808 120.400 -1.097 0.000 2.360 461 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 461 K C 0.877 177.342 176.600 -0.225 0.000 1.046 461 K CA 0.745 56.634 56.287 -0.663 0.000 0.945 461 K CB 0.100 32.259 32.500 -0.569 0.000 0.750 461 K HN 0.171 nan 8.250 nan 0.000 0.464 462 S N 0.423 116.061 115.700 -0.103 0.000 2.498 462 S HA 0.122 4.592 4.470 -0.000 0.000 0.324 462 S C 0.642 175.566 174.600 0.540 0.000 1.071 462 S CA -0.697 57.596 58.200 0.154 0.000 1.113 462 S CB 0.808 64.007 63.200 -0.000 0.000 0.976 462 S HN 0.147 nan 8.310 nan 0.000 0.462 463 H N 4.436 123.821 119.070 0.526 0.000 2.431 463 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 463 H C 0.810 176.408 175.328 0.450 0.000 1.115 463 H CA 1.573 57.954 56.048 0.554 0.000 1.277 463 H CB -0.382 29.581 29.762 0.334 0.000 1.372 463 H HN 0.791 nan 8.280 nan 0.000 0.516 464 F N -0.056 120.068 119.950 0.290 0.000 2.380 464 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 464 F C 2.223 178.116 175.800 0.156 0.000 1.064 464 F CA 0.880 58.970 58.000 0.151 0.000 1.432 464 F CB -0.923 38.142 39.000 0.108 0.000 1.089 464 F HN 0.486 nan 8.300 nan 0.000 0.562 465 W N -0.121 121.300 121.300 0.202 0.000 2.800 465 W HA 0.080 4.740 4.660 -0.000 0.000 0.249 465 W C 0.606 177.156 176.519 0.053 0.000 1.294 465 W CA 0.487 57.891 57.345 0.098 0.000 1.402 465 W CB -1.063 28.428 29.460 0.053 0.000 1.126 465 W HN 0.119 nan 8.180 nan 0.000 0.652 466 L N 1.600 122.461 121.223 -0.604 0.000 2.653 466 L HA 0.255 4.595 4.340 -0.000 0.000 0.231 466 L C 2.569 179.247 176.870 -0.321 0.000 1.153 466 L CA 0.297 54.729 54.840 -0.680 0.000 0.933 466 L CB -0.576 41.033 42.059 -0.750 0.000 1.175 466 L HN -0.092 nan 8.230 nan 0.000 0.473 467 A N 0.525 123.242 122.820 -0.172 0.000 1.978 467 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 467 A C 2.465 179.993 177.584 -0.093 0.000 1.170 467 A CA 2.080 54.053 52.037 -0.106 0.000 0.636 467 A CB -0.383 18.608 19.000 -0.015 0.000 0.810 467 A HN 0.514 nan 8.150 nan 0.000 0.448 468 S N -0.466 115.179 115.700 -0.092 0.000 2.522 468 S HA 0.099 4.568 4.470 -0.000 0.000 0.227 468 S C 1.664 176.209 174.600 -0.091 0.000 0.986 468 S CA 0.726 58.886 58.200 -0.067 0.000 0.929 468 S CB -0.557 62.619 63.200 -0.039 0.000 0.769 468 S HN 0.471 nan 8.310 nan 0.000 0.529 469 L N 0.980 122.122 121.223 -0.135 0.000 2.191 469 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 469 L C 3.128 179.931 176.870 -0.113 0.000 1.103 469 L CA 1.090 55.850 54.840 -0.133 0.000 0.769 469 L CB -0.910 41.046 42.059 -0.171 0.000 0.908 469 L HN 0.486 nan 8.230 nan 0.000 0.438 470 A N -0.231 122.526 122.820 -0.106 0.000 1.908 470 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 470 A C 2.130 179.670 177.584 -0.073 0.000 1.181 470 A CA 2.138 54.123 52.037 -0.086 0.000 0.627 470 A CB -0.471 18.483 19.000 -0.076 0.000 0.818 470 A HN 0.473 nan 8.150 nan 0.000 0.445 471 D N -0.582 119.780 120.400 -0.064 0.000 2.165 471 D HA -0.048 4.592 4.640 -0.000 0.000 0.213 471 D C 1.054 177.304 176.300 -0.084 0.000 0.983 471 D CA 1.501 55.468 54.000 -0.055 0.000 0.881 471 D CB -0.339 40.445 40.800 -0.026 0.000 1.028 471 D HN 0.439 nan 8.370 nan 0.000 0.457 472 T N -0.706 113.800 114.554 -0.080 0.000 2.795 472 T HA 0.153 4.503 4.350 -0.000 0.000 0.314 472 T C 1.092 175.695 174.700 -0.161 0.000 1.069 472 T CA -0.408 61.633 62.100 -0.099 0.000 1.071 472 T CB 1.150 69.987 68.868 -0.052 0.000 0.988 472 T HN -0.019 nan 8.240 nan 0.000 0.543 473 R N 0.442 120.803 120.500 -0.232 0.000 2.280 473 R HA 0.482 4.822 4.340 -0.000 0.000 0.195 473 R C 0.670 176.858 176.300 -0.186 0.000 0.935 473 R CA 0.412 56.326 56.100 -0.310 0.000 1.033 473 R CB -0.648 29.256 30.300 -0.661 0.000 0.964 473 R HN 0.857 nan 8.270 nan 0.000 0.489 474 A N -0.161 122.616 122.820 -0.071 0.000 2.606 474 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 474 A C -1.575 176.055 177.584 0.076 0.000 1.082 474 A CA -0.184 51.863 52.037 0.016 0.000 0.685 474 A CB 1.775 20.871 19.000 0.161 0.000 1.284 474 A HN 0.120 nan 8.150 nan 0.000 0.408 475 A N -0.022 122.883 122.820 0.142 0.000 2.572 475 A HA 0.804 5.123 4.320 -0.000 0.000 0.295 475 A C -1.779 175.914 177.584 0.182 0.000 1.072 475 A CA -0.402 51.707 52.037 0.119 0.000 0.691 475 A CB 1.487 20.518 19.000 0.051 0.000 1.291 475 A HN 2.155 nan 8.150 nan 0.000 0.404 476 L N 1.422 122.729 121.223 0.139 0.000 2.385 476 L HA 0.744 5.084 4.340 -0.000 0.000 0.273 476 L C -1.322 175.626 176.870 0.130 0.000 0.990 476 L CA -0.373 54.551 54.840 0.139 0.000 0.821 476 L CB 2.188 44.309 42.059 0.102 0.000 1.279 476 L HN 0.430 nan 8.230 nan 0.000 0.412 477 V N 3.921 123.918 119.914 0.138 0.000 2.288 477 V HA 0.278 4.398 4.120 -0.000 0.000 0.266 477 V C -0.262 175.851 176.094 0.032 0.000 1.048 477 V CA -0.530 61.844 62.300 0.124 0.000 0.842 477 V CB 0.623 32.548 31.823 0.171 0.000 1.064 477 V HN 0.756 nan 8.190 nan 0.000 0.472 478 D N 3.905 124.330 120.400 0.042 0.000 2.390 478 D HA 0.130 4.770 4.640 -0.000 0.000 0.249 478 D C 0.470 176.754 176.300 -0.027 0.000 1.144 478 D CA 0.584 54.590 54.000 0.010 0.000 0.880 478 D CB 0.418 41.236 40.800 0.029 0.000 1.182 478 D HN 0.609 nan 8.370 nan 0.000 0.451 479 D N 2.066 122.437 120.400 -0.048 0.000 2.956 479 D HA -0.188 4.452 4.640 -0.000 0.000 0.240 479 D C -0.929 175.277 176.300 -0.156 0.000 1.141 479 D CA 0.576 54.538 54.000 -0.063 0.000 0.820 479 D CB -0.704 40.084 40.800 -0.020 0.000 0.988 479 D HN 0.476 nan 8.370 nan 0.000 0.417 480 A N 1.542 124.183 122.820 -0.299 0.000 2.488 480 A HA 0.475 4.795 4.320 -0.000 0.000 0.249 480 A C 1.156 178.490 177.584 -0.416 0.000 1.083 480 A CA 0.619 52.300 52.037 -0.593 0.000 0.768 480 A CB 0.468 18.709 19.000 -1.264 0.000 1.017 480 A HN 0.395 nan 8.150 nan 0.000 0.496 481 T N -0.034 114.290 114.554 -0.384 0.000 2.897 481 T HA 0.375 4.725 4.350 -0.000 0.000 0.278 481 T C 1.156 175.811 174.700 -0.074 0.000 0.981 481 T CA -0.343 61.675 62.100 -0.137 0.000 0.973 481 T CB 0.433 69.275 68.868 -0.043 0.000 1.092 481 T HN 0.610 nan 8.240 nan 0.000 0.543 482 H N 0.464 119.622 119.070 0.147 0.000 2.289 482 H HA -0.164 4.392 4.556 -0.000 0.000 0.294 482 H C 2.580 178.033 175.328 0.208 0.000 1.095 482 H CA 2.229 58.452 56.048 0.292 0.000 1.256 482 H CB -0.681 29.250 29.762 0.283 0.000 1.359 482 H HN 0.811 nan 8.280 nan 0.000 0.487 483 A N 0.258 123.216 122.820 0.230 0.000 1.948 483 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 483 A C 2.853 180.396 177.584 -0.070 0.000 1.177 483 A CA 1.742 53.875 52.037 0.160 0.000 0.636 483 A CB -1.320 17.798 19.000 0.196 0.000 0.815 483 A HN 0.595 nan 8.150 nan 0.000 0.449 484 C N -2.167 116.789 119.300 -0.574 0.000 2.457 484 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 484 C C 2.393 177.208 174.990 -0.291 0.000 1.309 484 C CA 0.738 59.091 59.018 -1.107 0.000 1.735 484 C CB -1.586 25.306 27.740 -1.414 0.000 1.992 484 C HN 0.763 nan 8.230 nan 0.000 0.493 485 W N 0.452 121.636 121.300 -0.193 0.000 2.379 485 W HA -0.040 4.620 4.660 -0.000 0.000 0.307 485 W C 2.836 179.392 176.519 0.061 0.000 1.200 485 W CA 1.180 58.364 57.345 -0.268 0.000 1.297 485 W CB -0.446 28.473 29.460 -0.902 0.000 1.140 485 W HN 0.179 nan 8.180 nan 0.000 0.507 486 R N -0.576 120.206 120.500 0.471 0.000 2.159 486 R HA -0.238 4.101 4.340 -0.000 0.000 0.237 486 R C 2.104 178.621 176.300 0.362 0.000 1.131 486 R CA 1.696 58.093 56.100 0.496 0.000 0.982 486 R CB -0.735 29.819 30.300 0.424 0.000 0.868 486 R HN 0.317 nan 8.270 nan 0.000 0.453 487 Y N -0.374 120.054 120.300 0.214 0.000 2.163 487 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 487 Y C 1.527 177.524 175.900 0.162 0.000 1.136 487 Y CA 1.823 59.982 58.100 0.098 0.000 1.147 487 Y CB -0.248 38.306 38.460 0.158 0.000 0.987 487 Y HN -0.005 nan 8.280 nan 0.000 0.509 488 F N 0.374 120.538 119.950 0.356 0.000 2.134 488 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 488 F C 2.245 178.213 175.800 0.279 0.000 1.097 488 F CA 1.923 60.125 58.000 0.336 0.000 1.264 488 F CB -0.542 38.662 39.000 0.340 0.000 1.001 488 F HN 0.130 nan 8.300 nan 0.000 0.479 489 D N -0.672 120.017 120.400 0.480 0.000 2.310 489 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 489 D C 1.895 178.319 176.300 0.207 0.000 0.965 489 D CA 1.750 55.970 54.000 0.368 0.000 0.879 489 D CB 0.040 41.099 40.800 0.433 0.000 0.921 489 D HN 0.359 nan 8.370 nan 0.000 0.510 490 T N -3.368 111.314 114.554 0.213 0.000 3.085 490 T HA 0.035 4.385 4.350 -0.000 0.000 0.241 490 T C 1.535 176.399 174.700 0.273 0.000 0.988 490 T CA -0.045 62.185 62.100 0.216 0.000 1.117 490 T CB -0.416 68.629 68.868 0.296 0.000 0.978 490 T HN -0.009 nan 8.240 nan 0.000 0.454 491 Y N 2.044 122.275 120.300 -0.116 0.000 2.197 491 Y HA 0.481 5.031 4.550 -0.000 0.000 0.281 491 Y C 2.127 178.011 175.900 -0.025 0.000 1.099 491 Y CA -0.547 57.484 58.100 -0.115 0.000 1.092 491 Y CB -0.927 37.366 38.460 -0.279 0.000 1.028 491 Y HN 0.056 nan 8.280 nan 0.000 0.489 492 L N 0.939 122.275 121.223 0.188 0.000 2.786 492 L HA -0.044 4.296 4.340 -0.000 0.000 0.250 492 L C 1.921 178.929 176.870 0.230 0.000 1.151 492 L CA 0.446 55.375 54.840 0.148 0.000 0.910 492 L CB -0.619 41.445 42.059 0.008 0.000 1.082 492 L HN 0.208 nan 8.230 nan 0.000 0.433 493 R N 0.284 120.915 120.500 0.220 0.000 2.091 493 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 493 R C 1.925 178.405 176.300 0.300 0.000 1.136 493 R CA 1.583 57.852 56.100 0.282 0.000 0.959 493 R CB -0.282 30.041 30.300 0.038 0.000 0.856 493 R HN 0.444 nan 8.270 nan 0.000 0.437 494 N N 0.674 119.494 118.700 0.200 0.000 2.084 494 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 494 N C 1.675 177.309 175.510 0.207 0.000 1.030 494 N CA 1.493 54.672 53.050 0.215 0.000 0.849 494 N CB -0.482 38.089 38.487 0.140 0.000 1.012 494 N HN 0.212 nan 8.380 nan 0.000 0.423 495 A N 1.105 124.020 122.820 0.158 0.000 1.927 495 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 495 A C 2.259 179.933 177.584 0.150 0.000 1.185 495 A CA 1.335 53.447 52.037 0.124 0.000 0.639 495 A CB -0.865 18.197 19.000 0.104 0.000 0.820 495 A HN 0.297 nan 8.150 nan 0.000 0.451 496 L N -0.990 120.363 121.223 0.217 0.000 2.179 496 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 496 L C 1.300 178.268 176.870 0.163 0.000 1.096 496 L CA 1.056 56.025 54.840 0.216 0.000 0.779 496 L CB -0.500 41.730 42.059 0.284 0.000 0.922 496 L HN 0.282 nan 8.230 nan 0.000 0.443 497 D N -0.130 120.390 120.400 0.200 0.000 2.340 497 D HA 0.063 4.703 4.640 -0.000 0.000 0.220 497 D C 1.680 177.996 176.300 0.027 0.000 1.039 497 D CA 1.050 55.150 54.000 0.167 0.000 0.866 497 D CB 0.741 41.743 40.800 0.337 0.000 0.913 497 D HN 0.404 nan 8.370 nan 0.000 0.523 498 G N 0.385 109.200 108.800 0.025 0.000 2.217 498 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 498 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 498 G C 0.141 174.980 174.900 -0.103 0.000 0.990 498 G CA -0.240 44.812 45.100 -0.079 0.000 0.627 498 G HN 0.337 nan 8.290 nan 0.000 0.522 499 Y N 2.943 123.259 120.300 0.027 0.000 2.497 499 Y HA 0.385 4.935 4.550 -0.000 0.000 0.334 499 Y C -1.113 174.790 175.900 0.005 0.000 1.199 499 Y CA -1.068 57.042 58.100 0.017 0.000 1.425 499 Y CB 0.445 38.921 38.460 0.028 0.000 1.291 499 Y HN 0.064 nan 8.280 nan 0.000 0.562 500 P HA 0.033 nan 4.420 nan 0.000 0.269 500 P C -0.756 176.575 177.300 0.051 0.000 1.215 500 P CA 0.026 63.164 63.100 0.062 0.000 0.780 500 P CB 1.575 33.299 31.700 0.040 0.000 0.898 501 V N 1.242 121.161 119.914 0.008 0.000 2.914 501 V HA 0.365 4.485 4.120 -0.000 0.000 0.314 501 V C -0.161 175.905 176.094 -0.046 0.000 1.084 501 V CA -0.784 61.509 62.300 -0.013 0.000 0.963 501 V CB 2.257 34.070 31.823 -0.017 0.000 1.025 501 V HN 0.609 nan 8.190 nan 0.000 0.432 502 S N 5.308 120.976 115.700 -0.053 0.000 2.474 502 S HA 0.557 5.027 4.470 -0.000 0.000 0.276 502 S C -0.594 173.933 174.600 -0.123 0.000 1.227 502 S CA -0.516 57.644 58.200 -0.066 0.000 1.050 502 S CB -0.075 63.104 63.200 -0.035 0.000 0.939 502 S HN 0.452 nan 8.310 nan 0.000 0.490 503 I N 5.187 125.677 120.570 -0.134 0.000 2.420 503 I HA 0.333 4.503 4.170 -0.000 0.000 0.282 503 I C -0.162 175.836 176.117 -0.198 0.000 1.019 503 I CA -0.879 60.309 61.300 -0.186 0.000 1.130 503 I CB 1.390 39.288 38.000 -0.171 0.000 1.262 503 I HN 0.532 nan 8.210 nan 0.000 0.454 504 D N 6.906 127.145 120.400 -0.268 0.000 2.304 504 D HA 0.494 5.134 4.640 -0.000 0.000 0.247 504 D C 0.247 176.235 176.300 -0.519 0.000 1.089 504 D CA -0.198 53.548 54.000 -0.423 0.000 0.910 504 D CB 1.893 42.326 40.800 -0.611 0.000 1.199 504 D HN 0.375 nan 8.370 nan 0.000 0.426 505 R N 0.570 120.799 120.500 -0.452 0.000 2.836 505 R HA 0.228 4.568 4.340 -0.000 0.000 0.269 505 R C 1.103 177.348 176.300 -0.092 0.000 1.010 505 R CA -0.872 55.086 56.100 -0.237 0.000 0.930 505 R CB 2.243 32.491 30.300 -0.087 0.000 1.218 505 R HN 0.218 nan 8.270 nan 0.000 0.473 506 K N 0.538 121.008 120.400 0.116 0.000 1.975 506 K HA -0.223 4.097 4.320 -0.000 0.000 0.225 506 K C 1.163 177.744 176.600 -0.031 0.000 1.050 506 K CA 1.854 58.231 56.287 0.150 0.000 0.992 506 K CB -0.086 32.489 32.500 0.125 0.000 0.738 506 K HN 0.541 nan 8.250 nan 0.000 0.446 507 H N -0.031 119.102 119.070 0.105 0.000 2.639 507 H HA 0.128 4.684 4.556 -0.000 0.000 0.267 507 H C 0.371 175.731 175.328 0.053 0.000 0.958 507 H CA 0.189 56.283 56.048 0.077 0.000 1.221 507 H CB 0.557 30.356 29.762 0.062 0.000 1.446 507 H HN 0.161 nan 8.280 nan 0.000 0.512 508 K N 0.740 121.220 120.400 0.133 0.000 2.132 508 K HA 0.420 4.740 4.320 -0.000 0.000 0.240 508 K C 0.333 176.942 176.600 0.015 0.000 1.036 508 K CA -0.188 56.138 56.287 0.065 0.000 0.888 508 K CB 0.889 33.416 32.500 0.045 0.000 1.071 508 K HN 0.016 nan 8.250 nan 0.000 0.502 509 A N 0.430 123.247 122.820 -0.005 0.000 2.298 509 A HA 0.662 4.982 4.320 -0.000 0.000 0.302 509 A C -0.417 177.129 177.584 -0.063 0.000 1.177 509 A CA -0.481 51.538 52.037 -0.031 0.000 0.912 509 A CB 0.422 19.413 19.000 -0.015 0.000 1.331 509 A HN 0.725 nan 8.150 nan 0.000 0.504 510 A N -0.951 121.827 122.820 -0.070 0.000 2.448 510 A HA 0.497 4.817 4.320 -0.000 0.000 0.239 510 A C 0.237 177.781 177.584 -0.066 0.000 1.080 510 A CA 0.523 52.509 52.037 -0.085 0.000 0.779 510 A CB -0.412 18.547 19.000 -0.068 0.000 1.026 510 A HN 2.123 nan 8.150 nan 0.000 0.499 511 V N -0.903 118.966 119.914 -0.074 0.000 2.789 511 V HA 0.567 4.687 4.120 -0.000 0.000 0.311 511 V C -0.801 175.260 176.094 -0.055 0.000 1.073 511 V CA -1.088 61.176 62.300 -0.060 0.000 0.921 511 V CB 1.902 33.687 31.823 -0.063 0.000 1.009 511 V HN 0.768 nan 8.190 nan 0.000 0.426 512 Q N 3.292 123.068 119.800 -0.041 0.000 2.314 512 Q HA 0.634 4.974 4.340 -0.000 0.000 0.257 512 Q C -0.874 175.104 176.000 -0.037 0.000 0.975 512 Q CA 0.210 55.994 55.803 -0.032 0.000 0.933 512 Q CB 1.742 30.469 28.738 -0.018 0.000 1.195 512 Q HN 0.910 nan 8.270 nan 0.000 0.426 513 I N 1.954 122.498 120.570 -0.042 0.000 2.656 513 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 513 I C -0.825 175.265 176.117 -0.044 0.000 1.144 513 I CA -1.008 60.262 61.300 -0.049 0.000 1.038 513 I CB 1.795 39.756 38.000 -0.066 0.000 1.244 513 I HN 0.286 nan 8.210 nan 0.000 0.420 514 K N 6.674 127.047 120.400 -0.045 0.000 2.451 514 K HA 0.467 4.787 4.320 -0.000 0.000 0.280 514 K C -0.524 176.038 176.600 -0.064 0.000 1.020 514 K CA 0.225 56.484 56.287 -0.047 0.000 1.008 514 K CB 0.992 33.457 32.500 -0.059 0.000 0.917 514 K HN 0.566 nan 8.250 nan 0.000 0.478 515 A N 6.294 129.083 122.820 -0.052 0.000 2.388 515 A HA 0.398 4.718 4.320 -0.000 0.000 0.257 515 A C -2.094 175.437 177.584 -0.089 0.000 1.095 515 A CA -1.284 50.715 52.037 -0.064 0.000 0.791 515 A CB -0.362 18.618 19.000 -0.034 0.000 1.029 515 A HN 0.821 nan 8.150 nan 0.000 0.489 516 P HA 0.316 nan 4.420 nan 0.000 0.274 516 P C -2.805 174.383 177.300 -0.187 0.000 1.246 516 P CA -1.713 61.289 63.100 -0.162 0.000 0.795 516 P CB -0.512 31.099 31.700 -0.148 0.000 1.006 517 P HA 0.106 nan 4.420 nan 0.000 0.264 517 P C -0.456 176.823 177.300 -0.035 0.000 1.193 517 P CA 0.758 63.465 63.100 -0.656 0.000 0.763 517 P CB 0.188 30.768 31.700 -1.866 0.000 0.810 518 L N 3.628 125.100 121.223 0.415 0.000 2.331 518 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 518 L C 0.091 177.392 176.870 0.718 0.000 1.022 518 L CA -0.853 54.306 54.840 0.532 0.000 0.812 518 L CB 1.028 43.329 42.059 0.403 0.000 1.257 518 L HN 0.176 nan 8.230 nan 0.000 0.435 519 L N 2.736 124.232 121.223 0.456 0.000 2.362 519 L HA 0.728 5.068 4.340 -0.000 0.000 0.271 519 L C -0.865 176.136 176.870 0.218 0.000 1.002 519 L CA -0.829 54.193 54.840 0.302 0.000 0.818 519 L CB 2.413 44.587 42.059 0.193 0.000 1.298 519 L HN 0.266 nan 8.230 nan 0.000 0.420 520 V N 0.334 120.366 119.914 0.197 0.000 2.789 520 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 520 V C -0.091 176.085 176.094 0.135 0.000 1.073 520 V CA -0.589 61.755 62.300 0.073 0.000 0.921 520 V CB 2.372 34.142 31.823 -0.089 0.000 1.009 520 V HN 0.885 nan 8.190 nan 0.000 0.426 521 T N 0.024 114.606 114.554 0.047 0.000 2.912 521 T HA 0.878 5.228 4.350 -0.000 0.000 0.288 521 T C -0.447 174.275 174.700 0.037 0.000 1.030 521 T CA -0.687 61.453 62.100 0.067 0.000 1.020 521 T CB 1.872 70.749 68.868 0.015 0.000 1.056 521 T HN 1.033 nan 8.240 nan 0.000 0.480 522 S N 0.268 116.021 115.700 0.088 0.000 2.614 522 S HA 0.298 4.768 4.470 -0.000 0.000 0.280 522 S C -0.546 174.117 174.600 0.105 0.000 1.111 522 S CA -0.804 57.461 58.200 0.108 0.000 0.847 522 S CB 0.694 64.064 63.200 0.283 0.000 1.079 522 S HN 0.844 nan 8.310 nan 0.000 0.452 523 N N 1.107 119.860 118.700 0.089 0.000 2.336 523 N HA 0.268 5.008 4.740 -0.000 0.000 0.189 523 N C -0.432 175.112 175.510 0.057 0.000 1.113 523 N CA 0.294 53.387 53.050 0.072 0.000 0.858 523 N CB 0.140 38.667 38.487 0.067 0.000 0.970 523 N HN 0.393 nan 8.380 nan 0.000 0.471 524 I N 0.597 121.208 120.570 0.068 0.000 2.336 524 I HA 0.074 4.244 4.170 -0.000 0.000 0.292 524 I C -0.351 175.675 176.117 -0.153 0.000 0.991 524 I CA -0.687 60.585 61.300 -0.047 0.000 1.227 524 I CB 1.241 39.138 38.000 -0.171 0.000 1.366 524 I HN -0.090 nan 8.210 nan 0.000 0.466 525 D N 5.510 125.813 120.400 -0.162 0.000 2.339 525 D HA 0.135 4.775 4.640 -0.000 0.000 0.241 525 D C 1.089 177.194 176.300 -0.325 0.000 1.183 525 D CA -0.275 53.593 54.000 -0.220 0.000 0.859 525 D CB 1.306 42.027 40.800 -0.132 0.000 1.067 525 D HN 0.342 nan 8.370 nan 0.000 0.484 526 V N 2.528 122.112 119.914 -0.549 0.000 2.427 526 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 526 V C 1.835 177.726 176.094 -0.340 0.000 1.051 526 V CA 1.054 63.023 62.300 -0.551 0.000 1.048 526 V CB -0.715 30.582 31.823 -0.877 0.000 0.666 526 V HN 0.481 nan 8.190 nan 0.000 0.456 527 Q N 1.414 120.949 119.800 -0.443 0.000 2.291 527 Q HA 0.032 4.372 4.340 -0.000 0.000 0.205 527 Q C 2.236 177.934 176.000 -0.503 0.000 0.970 527 Q CA 1.801 57.200 55.803 -0.672 0.000 0.876 527 Q CB -0.479 28.002 28.738 -0.428 0.000 0.935 527 Q HN 0.771 nan 8.270 nan 0.000 0.455 528 A N 0.742 123.415 122.820 -0.246 0.000 2.218 528 A HA 0.010 4.330 4.320 -0.000 0.000 0.209 528 A C 0.481 178.053 177.584 -0.020 0.000 1.168 528 A CA 0.141 52.110 52.037 -0.112 0.000 0.804 528 A CB 0.363 19.316 19.000 -0.079 0.000 0.834 528 A HN 0.056 nan 8.150 nan 0.000 0.482 529 E N 0.546 120.768 120.200 0.037 0.000 2.185 529 E HA 0.171 4.521 4.350 -0.000 0.000 0.261 529 E C -0.703 175.995 176.600 0.163 0.000 0.879 529 E CA -0.490 55.970 56.400 0.100 0.000 0.756 529 E CB 1.315 31.113 29.700 0.163 0.000 1.152 529 E HN 0.228 nan 8.360 nan 0.000 0.416 530 D N 2.068 122.504 120.400 0.060 0.000 2.144 530 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 530 D C 1.619 177.875 176.300 -0.074 0.000 0.978 530 D CA 0.996 55.008 54.000 0.021 0.000 0.833 530 D CB 0.075 40.872 40.800 -0.005 0.000 0.961 530 D HN 0.477 nan 8.370 nan 0.000 0.470 531 R N 0.070 120.449 120.500 -0.202 0.000 2.341 531 R HA -0.108 4.232 4.340 -0.000 0.000 0.213 531 R C 0.672 176.765 176.300 -0.345 0.000 1.082 531 R CA 0.884 56.789 56.100 -0.324 0.000 1.017 531 R CB -0.668 29.360 30.300 -0.452 0.000 0.860 531 R HN 0.320 nan 8.270 nan 0.000 0.473 532 Y N -0.069 120.281 120.300 0.085 0.000 2.713 532 Y HA 0.191 4.741 4.550 -0.000 0.000 0.269 532 Y C 1.175 177.092 175.900 0.028 0.000 1.106 532 Y CA -0.896 57.263 58.100 0.097 0.000 1.174 532 Y CB 0.662 39.151 38.460 0.048 0.000 1.186 532 Y HN -0.061 nan 8.280 nan 0.000 0.555 533 L N 0.061 121.247 121.223 -0.063 0.000 2.043 533 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 533 L C 2.175 178.856 176.870 -0.315 0.000 1.075 533 L CA 2.060 56.577 54.840 -0.537 0.000 0.752 533 L CB -0.693 41.191 42.059 -0.291 0.000 0.891 533 L HN 0.469 nan 8.230 nan 0.000 0.432 534 Y N -0.507 119.738 120.300 -0.091 0.000 2.256 534 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 534 Y C 2.138 178.084 175.900 0.077 0.000 1.155 534 Y CA 1.885 59.992 58.100 0.011 0.000 1.203 534 Y CB -0.138 38.368 38.460 0.077 0.000 0.980 534 Y HN 0.234 nan 8.280 nan 0.000 0.530 535 L N -1.455 119.914 121.223 0.243 0.000 2.313 535 L HA -0.158 4.182 4.340 -0.000 0.000 0.214 535 L C 2.231 179.193 176.870 0.154 0.000 1.119 535 L CA 0.784 55.752 54.840 0.213 0.000 0.809 535 L CB -0.841 41.356 42.059 0.229 0.000 0.933 535 L HN 0.322 nan 8.230 nan 0.000 0.449 536 H N 0.431 119.489 119.070 -0.021 0.000 2.267 536 H HA -0.223 4.333 4.556 -0.000 0.000 0.291 536 H C 2.447 177.734 175.328 -0.068 0.000 1.094 536 H CA 1.763 57.777 56.048 -0.056 0.000 1.227 536 H CB -0.038 29.699 29.762 -0.042 0.000 1.351 536 H HN 0.464 nan 8.280 nan 0.000 0.483 537 S N 0.330 116.066 115.700 0.061 0.000 2.527 537 S HA 0.030 4.500 4.470 -0.000 0.000 0.222 537 S C 1.795 176.387 174.600 -0.014 0.000 0.985 537 S CA 0.354 58.550 58.200 -0.006 0.000 0.921 537 S CB 0.222 63.394 63.200 -0.047 0.000 0.772 537 S HN 0.290 nan 8.310 nan 0.000 0.529 538 R N 0.050 120.550 120.500 0.001 0.000 2.335 538 R HA 0.374 4.714 4.340 -0.000 0.000 0.210 538 R C -0.753 175.604 176.300 0.095 0.000 0.892 538 R CA 0.099 56.223 56.100 0.041 0.000 1.048 538 R CB 0.971 31.295 30.300 0.040 0.000 1.067 538 R HN 0.258 nan 8.270 nan 0.000 0.524 539 V N 1.800 121.753 119.914 0.065 0.000 2.448 539 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 539 V C -0.397 175.689 176.094 -0.013 0.000 1.025 539 V CA -0.863 61.473 62.300 0.060 0.000 0.859 539 V CB 1.779 33.620 31.823 0.030 0.000 0.988 539 V HN 0.108 nan 8.190 nan 0.000 0.431 540 Q N 2.657 122.458 119.800 0.000 0.000 2.331 540 Q HA 0.392 4.732 4.340 -0.000 0.000 0.257 540 Q C -0.411 175.466 176.000 -0.205 0.000 0.957 540 Q CA -0.248 55.491 55.803 -0.107 0.000 0.923 540 Q CB 1.702 30.410 28.738 -0.049 0.000 1.212 540 Q HN 0.721 nan 8.270 nan 0.000 0.443 541 T N 3.082 117.443 114.554 -0.321 0.000 2.837 541 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 541 T C -0.594 173.787 174.700 -0.532 0.000 0.984 541 T CA -0.207 61.700 62.100 -0.323 0.000 1.049 541 T CB 0.283 69.005 68.868 -0.243 0.000 0.947 541 T HN 0.244 nan 8.240 nan 0.000 0.472 542 F N 3.646 123.382 119.950 -0.358 0.000 2.445 542 F HA 0.375 4.902 4.527 -0.000 0.000 0.348 542 F C 0.835 176.564 175.800 -0.118 0.000 1.125 542 F CA -1.188 56.681 58.000 -0.219 0.000 0.983 542 F CB 1.208 39.962 39.000 -0.410 0.000 1.198 542 F HN 0.302 nan 8.300 nan 0.000 0.436 543 R N 3.065 123.673 120.500 0.180 0.000 2.202 543 R HA 0.389 4.729 4.340 -0.000 0.000 0.334 543 R C -1.563 174.993 176.300 0.427 0.000 1.036 543 R CA -0.425 55.790 56.100 0.191 0.000 0.878 543 R CB 0.382 30.725 30.300 0.070 0.000 1.067 543 R HN 0.269 nan 8.270 nan 0.000 0.457 544 F N 2.557 122.557 119.950 0.084 0.000 2.335 544 F HA 0.221 4.748 4.527 -0.000 0.000 0.365 544 F C 1.101 176.892 175.800 -0.015 0.000 1.122 544 F CA -1.117 56.900 58.000 0.027 0.000 1.151 544 F CB 1.273 40.327 39.000 0.089 0.000 1.282 544 F HN 0.561 nan 8.300 nan 0.000 0.513 545 E N 0.216 120.457 120.200 0.069 0.000 2.307 545 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 545 E C 0.374 176.927 176.600 -0.078 0.000 0.975 545 E CA 0.466 56.864 56.400 -0.003 0.000 0.878 545 E CB 0.162 29.840 29.700 -0.037 0.000 0.845 545 E HN 0.304 nan 8.360 nan 0.000 0.488 546 Q N 1.506 121.180 119.800 -0.211 0.000 2.296 546 Q HA 0.200 4.539 4.340 -0.000 0.000 0.263 546 Q C -2.295 173.642 176.000 -0.105 0.000 1.026 546 Q CA -2.251 53.367 55.803 -0.308 0.000 0.912 546 Q CB 0.225 28.470 28.738 -0.822 0.000 1.198 546 Q HN 0.055 nan 8.270 nan 0.000 0.407 547 P HA 0.014 nan 4.420 nan 0.000 0.269 547 P C -0.520 176.872 177.300 0.154 0.000 1.217 547 P CA -0.134 63.006 63.100 0.067 0.000 0.783 547 P CB 0.542 32.269 31.700 0.045 0.000 0.898 548 C N -0.951 118.436 119.300 0.145 0.000 3.335 548 C HA 0.354 4.814 4.460 -0.000 0.000 0.217 548 C C 1.629 176.671 174.990 0.086 0.000 1.330 548 C CA -0.060 59.035 59.018 0.129 0.000 1.470 548 C CB -0.984 26.842 27.740 0.143 0.000 1.806 548 C HN 0.639 nan 8.230 nan 0.000 0.468 549 T N -1.769 112.827 114.554 0.069 0.000 2.809 549 T HA 0.057 4.407 4.350 -0.000 0.000 0.260 549 T C 0.467 175.190 174.700 0.038 0.000 1.039 549 T CA 1.594 63.723 62.100 0.049 0.000 1.141 549 T CB -0.346 68.547 68.868 0.041 0.000 0.869 549 T HN 0.682 nan 8.240 nan 0.000 0.437 556 P HA 0.476 nan 4.420 nan 0.000 0.293 556 P C -0.623 176.691 177.300 0.023 0.000 1.304 556 P CA -0.625 62.491 63.100 0.027 0.000 0.767 556 P CB 0.543 32.270 31.700 0.046 0.000 1.247 557 F N 0.979 120.879 119.950 -0.083 0.000 2.572 557 F HA 0.155 4.682 4.527 -0.000 0.000 0.370 557 F C 0.457 176.162 175.800 -0.158 0.000 1.103 557 F CA 0.409 58.339 58.000 -0.117 0.000 1.286 557 F CB 0.230 39.169 39.000 -0.101 0.000 1.105 557 F HN 0.292 nan 8.300 nan 0.000 0.583 558 N N 5.946 124.449 118.700 -0.327 0.000 2.454 558 N HA 0.303 5.043 4.740 -0.000 0.000 0.291 558 N C -1.561 173.789 175.510 -0.268 0.000 1.079 558 N CA -0.659 52.270 53.050 -0.200 0.000 0.893 558 N CB 0.958 39.342 38.487 -0.171 0.000 1.512 558 N HN 0.336 nan 8.380 nan 0.000 0.497 559 I N 1.950 122.433 120.570 -0.146 0.000 2.581 559 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 559 I C 0.956 177.026 176.117 -0.078 0.000 1.047 559 I CA -0.212 60.992 61.300 -0.160 0.000 1.374 559 I CB 0.831 38.719 38.000 -0.187 0.000 1.423 559 I HN 0.680 nan 8.210 nan 0.000 0.549 560 T N -0.172 114.339 114.554 -0.072 0.000 2.916 560 T HA 0.328 4.678 4.350 -0.000 0.000 0.292 560 T C 0.646 175.466 174.700 0.201 0.000 1.064 560 T CA -0.684 61.436 62.100 0.033 0.000 1.011 560 T CB 2.149 71.005 68.868 -0.021 0.000 1.152 560 T HN 0.424 nan 8.240 nan 0.000 0.510 561 D N 1.044 121.609 120.400 0.276 0.000 2.157 561 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 561 D C 2.326 178.869 176.300 0.405 0.000 1.004 561 D CA 2.211 56.494 54.000 0.471 0.000 0.854 561 D CB -0.702 40.336 40.800 0.396 0.000 0.936 561 D HN 0.781 nan 8.370 nan 0.000 0.446 562 A N 0.911 123.871 122.820 0.234 0.000 1.908 562 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 562 A C 1.843 179.514 177.584 0.145 0.000 1.181 562 A CA 1.969 54.114 52.037 0.181 0.000 0.627 562 A CB -0.486 18.577 19.000 0.104 0.000 0.818 562 A HN 0.088 nan 8.150 nan 0.000 0.445 563 D N -1.063 119.367 120.400 0.051 0.000 2.123 563 D HA -0.189 4.450 4.640 -0.000 0.000 0.196 563 D C 1.693 177.973 176.300 -0.033 0.000 0.992 563 D CA 1.209 55.176 54.000 -0.055 0.000 0.833 563 D CB -0.444 40.210 40.800 -0.243 0.000 0.954 563 D HN 0.773 nan 8.370 nan 0.000 0.455 564 W N 1.548 122.851 121.300 0.006 0.000 2.381 564 W HA -0.042 4.618 4.660 -0.000 0.000 0.301 564 W C 2.526 179.008 176.519 -0.062 0.000 1.205 564 W CA 0.473 57.728 57.345 -0.150 0.000 1.285 564 W CB -0.116 28.960 29.460 -0.640 0.000 1.133 564 W HN -0.069 nan 8.180 nan 0.000 0.521 565 K N 0.615 121.147 120.400 0.221 0.000 2.020 565 K HA -0.289 4.031 4.320 -0.000 0.000 0.212 565 K C 2.359 179.183 176.600 0.374 0.000 1.050 565 K CA 2.158 58.685 56.287 0.399 0.000 0.929 565 K CB -0.709 32.026 32.500 0.392 0.000 0.714 565 K HN 0.067 nan 8.250 nan 0.000 0.443 566 S N 0.141 116.025 115.700 0.307 0.000 2.353 566 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 566 S C 1.879 176.674 174.600 0.325 0.000 1.035 566 S CA 1.544 59.922 58.200 0.298 0.000 1.025 566 S CB -0.731 62.648 63.200 0.298 0.000 0.902 566 S HN 0.482 nan 8.310 nan 0.000 0.440 567 F N 0.951 121.032 119.950 0.218 0.000 2.087 567 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 567 F C 1.732 177.564 175.800 0.054 0.000 1.100 567 F CA 2.154 60.225 58.000 0.118 0.000 1.226 567 F CB -0.608 38.429 39.000 0.063 0.000 0.983 567 F HN 0.313 nan 8.300 nan 0.000 0.479 568 F N -0.479 119.708 119.950 0.395 0.000 2.206 568 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 568 F C 2.252 178.254 175.800 0.336 0.000 1.090 568 F CA 1.273 59.505 58.000 0.387 0.000 1.323 568 F CB -0.811 38.524 39.000 0.558 0.000 1.028 568 F HN -0.199 nan 8.300 nan 0.000 0.492 569 V N 0.029 120.170 119.914 0.378 0.000 2.307 569 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 569 V C 2.451 178.600 176.094 0.091 0.000 1.045 569 V CA 2.073 64.485 62.300 0.187 0.000 1.024 569 V CB -0.602 31.281 31.823 0.100 0.000 0.651 569 V HN 0.192 nan 8.190 nan 0.000 0.449 570 R N 0.219 120.698 120.500 -0.034 0.000 2.070 570 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 570 R C 1.938 178.088 176.300 -0.250 0.000 1.138 570 R CA 1.855 57.823 56.100 -0.221 0.000 0.936 570 R CB -0.361 29.618 30.300 -0.534 0.000 0.839 570 R HN 0.453 nan 8.270 nan 0.000 0.429 571 L N 0.440 121.439 121.223 -0.373 0.000 2.612 571 L HA 0.007 4.347 4.340 -0.000 0.000 0.230 571 L C 1.722 178.508 176.870 -0.140 0.000 1.140 571 L CA -0.317 54.286 54.840 -0.393 0.000 0.896 571 L CB -0.290 41.306 42.059 -0.771 0.000 1.065 571 L HN 0.422 nan 8.230 nan 0.000 0.447 572 W N 1.749 122.967 121.300 -0.136 0.000 2.290 572 W HA -0.292 4.368 4.660 -0.000 0.000 0.318 572 W C 1.933 178.433 176.519 -0.030 0.000 1.248 572 W CA 2.161 59.504 57.345 -0.003 0.000 1.263 572 W CB -0.378 29.105 29.460 0.038 0.000 1.147 572 W HN 0.340 nan 8.180 nan 0.000 0.494 573 G N 0.665 109.556 108.800 0.152 0.000 2.802 573 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.222 573 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.222 573 G C 1.119 175.999 174.900 -0.034 0.000 1.248 573 G CA 1.172 46.308 45.100 0.061 0.000 0.787 573 G HN 0.268 nan 8.290 nan 0.000 0.643 574 R N -0.074 120.378 120.500 -0.080 0.000 2.983 574 R HA 0.402 4.742 4.340 -0.000 0.000 0.300 574 R C -0.026 176.200 176.300 -0.124 0.000 1.367 574 R CA -0.201 55.842 56.100 -0.094 0.000 1.564 574 R CB 0.326 30.586 30.300 -0.068 0.000 1.314 574 R HN 0.256 nan 8.270 nan 0.000 0.622 575 L N 0.456 121.582 121.223 -0.161 0.000 2.791 575 L HA 0.146 4.485 4.340 -0.000 0.000 0.239 575 L C -0.205 176.570 176.870 -0.159 0.000 1.203 575 L CA -0.113 54.639 54.840 -0.148 0.000 1.002 575 L CB -0.023 41.947 42.059 -0.148 0.000 1.295 575 L HN 0.396 nan 8.230 nan 0.000 0.504 576 D N 1.042 121.351 120.400 -0.151 0.000 3.218 576 D HA -0.229 4.411 4.640 -0.000 0.000 0.213 576 D C 0.394 176.565 176.300 -0.215 0.000 1.192 576 D CA 0.768 54.684 54.000 -0.140 0.000 0.940 576 D CB -0.259 40.492 40.800 -0.082 0.000 0.841 576 D HN 0.262 nan 8.370 nan 0.000 0.391 577 L N 0.664 121.677 121.223 -0.350 0.000 3.217 577 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 577 L C 1.124 177.862 176.870 -0.221 0.000 1.202 577 L CA -0.017 54.502 54.840 -0.534 0.000 1.027 577 L CB 0.138 41.393 42.059 -1.340 0.000 1.427 577 L HN 0.386 nan 8.230 nan 0.000 0.600 578 I N 0.000 120.556 120.570 -0.024 0.000 2.984 578 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 578 I CA 0.000 61.413 61.300 0.188 0.000 1.566 578 I CB 0.000 38.154 38.000 0.256 0.000 1.214 578 I HN 0.000 nan 8.210 nan 0.000 0.494