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_K 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 TFRFEQPCTX DATA SEQUENCE XXXXXPFNIT DADWKSFFVR LWGRLDLID 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 0.000 174.748 174.700 0.079 0.000 1.109 301 T CA 0.000 62.181 62.100 0.134 0.000 1.349 301 T CB 0.000 69.027 68.868 0.265 0.000 0.612 302 L N 3.356 124.610 121.223 0.051 0.000 3.374 302 L HA -0.199 4.142 4.340 0.000 0.000 0.354 302 L C 1.231 178.118 176.870 0.028 0.000 0.900 302 L CA 0.697 55.556 54.840 0.032 0.000 0.918 302 L CB -0.720 41.350 42.059 0.019 0.000 1.487 302 L HN 0.597 nan 8.230 nan 0.000 0.578 303 N N 1.823 120.544 118.700 0.034 0.000 2.333 303 N HA 0.001 4.741 4.740 0.000 0.000 0.234 303 N C 1.274 176.792 175.510 0.014 0.000 1.035 303 N CA 0.025 53.096 53.050 0.034 0.000 1.171 303 N CB -0.315 38.207 38.487 0.058 0.000 1.503 303 N HN 0.600 nan 8.380 nan 0.000 0.624 304 E N 0.998 121.201 120.200 0.005 0.000 2.351 304 E HA -0.312 4.039 4.350 0.000 0.000 0.249 304 E C 0.379 176.973 176.600 -0.009 0.000 1.062 304 E CA 1.897 58.291 56.400 -0.010 0.000 1.066 304 E CB -0.848 28.843 29.700 -0.014 0.000 0.955 304 E HN 0.279 nan 8.360 nan 0.000 0.504 311 F N 3.482 123.450 119.950 0.029 0.000 2.541 311 F HA 0.280 4.807 4.527 0.000 0.000 0.378 311 F C -0.059 175.761 175.800 0.033 0.000 1.068 311 F CA 0.188 58.211 58.000 0.039 0.000 1.199 311 F CB 0.570 39.588 39.000 0.030 0.000 1.091 311 F HN 0.568 nan 8.300 nan 0.000 0.555 312 D N 5.755 125.734 120.400 -0.702 0.000 2.349 312 D HA 0.105 4.745 4.640 0.000 0.000 0.232 312 D C 0.603 176.340 176.300 -0.938 0.000 1.071 312 D CA -0.391 53.248 54.000 -0.601 0.000 0.832 312 D CB 0.508 41.147 40.800 -0.269 0.000 1.086 312 D HN 0.451 nan 8.370 nan 0.000 0.504 313 F N 3.749 123.208 119.950 -0.819 0.000 2.134 313 F HA 0.040 4.567 4.527 0.000 0.000 0.299 313 F C 2.028 177.680 175.800 -0.247 0.000 1.097 313 F CA 2.015 59.725 58.000 -0.484 0.000 1.264 313 F CB -0.507 38.416 39.000 -0.129 0.000 1.001 313 F HN 0.518 nan 8.300 nan 0.000 0.479 314 G N -0.259 108.448 108.800 -0.154 0.000 2.631 314 G HA2 -0.447 3.513 3.960 0.000 0.000 0.219 314 G HA3 -0.447 3.513 3.960 0.000 0.000 0.219 314 G C 1.665 176.451 174.900 -0.190 0.000 1.214 314 G CA 2.462 47.471 45.100 -0.153 0.000 0.785 314 G HN 0.472 nan 8.290 nan 0.000 0.596 315 T N -0.826 113.627 114.554 -0.169 0.000 2.699 315 T HA -0.243 4.107 4.350 0.000 0.000 0.268 315 T C 2.318 176.982 174.700 -0.060 0.000 1.036 315 T CA 1.939 63.986 62.100 -0.089 0.000 1.147 315 T CB -0.311 68.520 68.868 -0.062 0.000 0.862 315 T HN 0.315 nan 8.240 nan 0.000 0.446 316 M N 1.077 120.560 119.600 -0.195 0.000 2.059 316 M HA -0.085 4.395 4.480 0.000 0.000 0.259 316 M C 2.301 178.475 176.300 -0.211 0.000 1.072 316 M CA 1.728 56.838 55.300 -0.316 0.000 1.117 316 M CB -0.457 31.867 32.600 -0.459 0.000 1.320 316 M HN 0.183 nan 8.290 nan 0.000 0.408 317 V N 0.892 120.578 119.914 -0.380 0.000 2.282 317 V HA -0.327 3.793 4.120 0.000 0.000 0.249 317 V C 2.405 178.487 176.094 -0.021 0.000 1.057 317 V CA 2.376 64.519 62.300 -0.262 0.000 1.032 317 V CB -1.193 30.396 31.823 -0.388 0.000 0.645 317 V HN 0.614 nan 8.190 nan 0.000 0.447 318 Q N -0.448 119.338 119.800 -0.024 0.000 2.062 318 Q HA -0.299 4.041 4.340 0.000 0.000 0.209 318 Q C 1.912 177.977 176.000 0.108 0.000 0.996 318 Q CA 2.885 58.714 55.803 0.043 0.000 0.859 318 Q CB -0.689 28.060 28.738 0.018 0.000 0.920 318 Q HN 0.755 nan 8.270 nan 0.000 0.415 319 W N 0.159 121.391 121.300 -0.113 0.000 2.335 319 W HA -0.209 4.451 4.660 0.000 0.000 0.311 319 W C 2.022 178.349 176.519 -0.320 0.000 1.213 319 W CA 2.602 59.819 57.345 -0.215 0.000 1.274 319 W CB -0.662 28.736 29.460 -0.103 0.000 1.148 319 W HN 0.227 nan 8.180 nan 0.000 0.498 320 A N -0.363 122.429 122.820 -0.046 0.000 1.877 320 A HA -0.243 4.077 4.320 0.000 0.000 0.216 320 A C 1.912 179.363 177.584 -0.222 0.000 1.186 320 A CA 1.689 53.584 52.037 -0.237 0.000 0.620 320 A CB -1.750 17.306 19.000 0.093 0.000 0.822 320 A HN 0.630 nan 8.150 nan 0.000 0.443 321 Y N 1.254 121.469 120.300 -0.140 0.000 2.097 321 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 321 Y C 2.009 177.812 175.900 -0.160 0.000 1.152 321 Y CA 2.268 60.312 58.100 -0.093 0.000 1.136 321 Y CB -0.333 38.114 38.460 -0.023 0.000 0.975 321 Y HN 0.365 nan 8.280 nan 0.000 0.498 322 D N -0.526 119.812 120.400 -0.102 0.000 2.126 322 D HA -0.254 4.387 4.640 0.000 0.000 0.190 322 D C 1.695 177.833 176.300 -0.271 0.000 1.001 322 D CA 2.247 56.162 54.000 -0.142 0.000 0.841 322 D CB -0.693 40.113 40.800 0.011 0.000 0.949 322 D HN 0.643 nan 8.370 nan 0.000 0.446 323 H N 0.492 119.131 119.070 -0.718 0.000 2.533 323 H HA 0.078 4.634 4.556 0.000 0.000 0.271 323 H C 0.164 174.913 175.328 -0.965 0.000 1.000 323 H CA -0.130 55.303 56.048 -1.025 0.000 1.149 323 H CB 0.360 29.046 29.762 -1.794 0.000 1.375 323 H HN -0.027 nan 8.280 nan 0.000 0.582 324 K N 0.311 120.391 120.400 -0.532 0.000 3.177 324 K HA -0.248 4.072 4.320 0.000 0.000 0.266 324 K C -1.092 175.412 176.600 -0.161 0.000 0.937 324 K CA 0.794 56.873 56.287 -0.347 0.000 0.702 324 K CB -2.526 29.802 32.500 -0.287 0.000 1.365 324 K HN 0.605 nan 8.250 nan 0.000 0.466 325 Y N -0.386 119.821 120.300 -0.154 0.000 2.404 325 Y HA 0.316 4.866 4.550 0.000 0.000 0.344 325 Y C 1.366 177.236 175.900 -0.049 0.000 0.970 325 Y CA -0.445 57.593 58.100 -0.104 0.000 1.180 325 Y CB 1.216 39.585 38.460 -0.152 0.000 1.138 325 Y HN 0.255 nan 8.280 nan 0.000 0.510 326 A N 2.739 125.640 122.820 0.135 0.000 2.382 326 A HA 0.120 4.441 4.320 0.000 0.000 0.228 326 A C 0.159 177.780 177.584 0.061 0.000 1.217 326 A CA -0.220 51.863 52.037 0.077 0.000 0.923 326 A CB 0.066 19.095 19.000 0.048 0.000 0.979 326 A HN 0.791 nan 8.150 nan 0.000 0.515 327 E N -0.197 120.042 120.200 0.066 0.000 2.199 327 E HA 0.469 4.819 4.350 0.000 0.000 0.269 327 E C -0.048 176.583 176.600 0.051 0.000 0.899 327 E CA -0.610 55.817 56.400 0.044 0.000 0.772 327 E CB 1.068 30.784 29.700 0.027 0.000 1.155 327 E HN 0.226 nan 8.360 nan 0.000 0.408 328 E N 1.922 122.152 120.200 0.051 0.000 2.035 328 E HA -0.308 4.042 4.350 0.000 0.000 0.204 328 E C 1.797 178.443 176.600 0.077 0.000 1.025 328 E CA 2.172 58.613 56.400 0.069 0.000 0.835 328 E CB -0.298 29.438 29.700 0.059 0.000 0.764 328 E HN 0.750 nan 8.360 nan 0.000 0.457 329 S N 1.405 117.139 115.700 0.057 0.000 2.374 329 S HA -0.295 4.175 4.470 0.000 0.000 0.227 329 S C 2.015 176.666 174.600 0.084 0.000 1.037 329 S CA 1.802 60.038 58.200 0.061 0.000 1.024 329 S CB -0.333 62.880 63.200 0.022 0.000 0.861 329 S HN 0.173 nan 8.310 nan 0.000 0.456 330 K N 1.093 121.516 120.400 0.039 0.000 2.026 330 K HA -0.002 4.318 4.320 0.000 0.000 0.208 330 K C 2.186 178.793 176.600 0.011 0.000 1.048 330 K CA 1.635 57.912 56.287 -0.016 0.000 0.929 330 K CB -0.430 31.976 32.500 -0.156 0.000 0.713 330 K HN 0.489 nan 8.250 nan 0.000 0.439 331 I N 1.096 121.713 120.570 0.079 0.000 2.151 331 I HA -0.340 3.830 4.170 0.000 0.000 0.243 331 I C 2.499 178.749 176.117 0.221 0.000 1.080 331 I CA 1.418 62.864 61.300 0.243 0.000 1.339 331 I CB -0.446 37.675 38.000 0.202 0.000 1.039 331 I HN 0.318 nan 8.210 nan 0.000 0.409 332 A N 0.229 123.144 122.820 0.158 0.000 1.845 332 A HA -0.297 4.023 4.320 0.000 0.000 0.215 332 A C 2.313 180.019 177.584 0.203 0.000 1.195 332 A CA 1.911 54.045 52.037 0.162 0.000 0.616 332 A CB -1.231 17.888 19.000 0.199 0.000 0.832 332 A HN 0.494 nan 8.150 nan 0.000 0.443 333 Y N 0.710 121.061 120.300 0.085 0.000 2.070 333 Y HA -0.200 4.350 4.550 0.000 0.000 0.280 333 Y C 2.393 178.356 175.900 0.104 0.000 1.148 333 Y CA 2.220 60.365 58.100 0.075 0.000 1.125 333 Y CB -0.412 38.071 38.460 0.037 0.000 0.975 333 Y HN 0.328 nan 8.280 nan 0.000 0.492 334 E N -0.701 119.509 120.200 0.018 0.000 2.130 334 E HA -0.266 4.084 4.350 0.000 0.000 0.196 334 E C 2.123 178.845 176.600 0.203 0.000 0.998 334 E CA 1.556 58.018 56.400 0.103 0.000 0.806 334 E CB -0.848 29.046 29.700 0.323 0.000 0.738 334 E HN 0.644 nan 8.360 nan 0.000 0.459 335 Y N 0.603 120.821 120.300 -0.138 0.000 2.263 335 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 335 Y C 2.213 177.864 175.900 -0.416 0.000 1.130 335 Y CA 1.021 58.687 58.100 -0.723 0.000 1.179 335 Y CB -0.430 37.407 38.460 -1.040 0.000 0.998 335 Y HN 0.020 nan 8.280 nan 0.000 0.532 336 A N -0.077 122.659 122.820 -0.140 0.000 1.933 336 A HA -0.173 4.148 4.320 0.000 0.000 0.218 336 A C 2.259 179.755 177.584 -0.147 0.000 1.175 336 A CA 1.829 53.821 52.037 -0.075 0.000 0.628 336 A CB -1.075 17.963 19.000 0.063 0.000 0.814 336 A HN 0.501 nan 8.150 nan 0.000 0.444 337 L N -0.799 120.304 121.223 -0.201 0.000 2.027 337 L HA -0.168 4.172 4.340 0.000 0.000 0.206 337 L C 3.055 179.843 176.870 -0.137 0.000 1.074 337 L CA 1.062 55.797 54.840 -0.175 0.000 0.745 337 L CB -0.586 41.332 42.059 -0.236 0.000 0.898 337 L HN 0.402 nan 8.230 nan 0.000 0.433 338 A N 0.211 122.930 122.820 -0.168 0.000 2.024 338 A HA -0.198 4.122 4.320 0.000 0.000 0.220 338 A C 2.453 179.872 177.584 -0.276 0.000 1.164 338 A CA 1.560 53.477 52.037 -0.200 0.000 0.643 338 A CB -0.712 18.094 19.000 -0.323 0.000 0.806 338 A HN 0.422 nan 8.150 nan 0.000 0.451 339 A N -0.542 122.089 122.820 -0.316 0.000 2.186 339 A HA 0.109 4.430 4.320 0.000 0.000 0.219 339 A C 2.179 179.684 177.584 -0.131 0.000 1.159 339 A CA 1.625 53.517 52.037 -0.242 0.000 0.680 339 A CB -1.097 17.798 19.000 -0.174 0.000 0.787 339 A HN 0.728 nan 8.150 nan 0.000 0.467 340 G N -0.520 108.219 108.800 -0.101 0.000 2.443 340 G HA2 0.034 3.994 3.960 0.000 0.000 0.219 340 G HA3 0.034 3.994 3.960 0.000 0.000 0.219 340 G C 0.977 175.846 174.900 -0.051 0.000 1.131 340 G CA 1.339 46.403 45.100 -0.059 0.000 0.775 340 G HN 1.091 nan 8.290 nan 0.000 0.547 341 S N -0.832 114.829 115.700 -0.065 0.000 2.825 341 S HA 0.361 4.831 4.470 0.000 0.000 0.242 341 S C -1.157 173.407 174.600 -0.061 0.000 0.980 341 S CA -0.603 57.570 58.200 -0.045 0.000 1.107 341 S CB 0.816 64.004 63.200 -0.021 0.000 1.172 341 S HN 0.088 nan 8.310 nan 0.000 0.483 342 D N 1.463 121.801 120.400 -0.103 0.000 2.764 342 D HA 0.311 4.951 4.640 0.000 0.000 0.227 342 D C 0.971 177.201 176.300 -0.117 0.000 1.347 342 D CA -0.039 53.883 54.000 -0.130 0.000 0.953 342 D CB 2.218 42.866 40.800 -0.254 0.000 1.476 342 D HN 0.126 nan 8.370 nan 0.000 0.585 343 S N 3.217 118.881 115.700 -0.059 0.000 2.368 343 S HA -0.157 4.313 4.470 0.000 0.000 0.224 343 S C 1.480 176.084 174.600 0.007 0.000 1.029 343 S CA 0.939 59.126 58.200 -0.022 0.000 0.988 343 S CB -0.202 62.996 63.200 -0.003 0.000 0.838 343 S HN 0.607 nan 8.310 nan 0.000 0.462 344 N N 1.742 120.447 118.700 0.009 0.000 2.188 344 N HA -0.040 4.700 4.740 0.000 0.000 0.184 344 N C 1.946 177.562 175.510 0.178 0.000 1.018 344 N CA 1.122 54.244 53.050 0.121 0.000 0.858 344 N CB -0.376 38.169 38.487 0.098 0.000 0.989 344 N HN 0.579 nan 8.380 nan 0.000 0.426 345 A N 1.305 123.998 122.820 -0.212 0.000 1.933 345 A HA -0.119 4.201 4.320 0.000 0.000 0.218 345 A C 2.233 179.742 177.584 -0.124 0.000 1.175 345 A CA 0.907 52.602 52.037 -0.571 0.000 0.628 345 A CB -0.491 17.833 19.000 -1.126 0.000 0.814 345 A HN 0.295 nan 8.150 nan 0.000 0.444 346 R N -0.612 119.847 120.500 -0.068 0.000 2.092 346 R HA -0.041 4.299 4.340 0.000 0.000 0.231 346 R C 2.333 178.671 176.300 0.064 0.000 1.119 346 R CA 1.185 57.282 56.100 -0.004 0.000 0.970 346 R CB -0.314 29.975 30.300 -0.018 0.000 0.864 346 R HN 0.472 nan 8.270 nan 0.000 0.440 347 A N 0.515 123.413 122.820 0.130 0.000 1.873 347 A HA -0.198 4.122 4.320 0.000 0.000 0.215 347 A C 1.920 179.585 177.584 0.135 0.000 1.186 347 A CA 1.254 53.394 52.037 0.171 0.000 0.616 347 A CB -0.822 18.344 19.000 0.276 0.000 0.823 347 A HN 0.494 nan 8.150 nan 0.000 0.442 348 F N 1.005 120.966 119.950 0.019 0.000 2.045 348 F HA -0.266 4.261 4.527 0.000 0.000 0.297 348 F C 1.838 177.533 175.800 -0.176 0.000 1.114 348 F CA 2.261 60.079 58.000 -0.304 0.000 1.207 348 F CB -0.434 38.527 39.000 -0.065 0.000 0.964 348 F HN 0.154 nan 8.300 nan 0.000 0.486 349 L N -0.139 121.066 121.223 -0.029 0.000 2.353 349 L HA -0.155 4.185 4.340 0.000 0.000 0.220 349 L C 2.515 179.290 176.870 -0.159 0.000 1.133 349 L CA 0.851 55.618 54.840 -0.122 0.000 0.798 349 L CB -1.063 41.014 42.059 0.031 0.000 0.922 349 L HN 0.335 nan 8.230 nan 0.000 0.445 350 A N -0.891 121.857 122.820 -0.119 0.000 2.169 350 A HA 0.061 4.381 4.320 0.000 0.000 0.212 350 A C 1.163 178.676 177.584 -0.119 0.000 1.153 350 A CA 0.307 52.292 52.037 -0.087 0.000 0.756 350 A CB -0.427 18.555 19.000 -0.030 0.000 0.813 350 A HN 0.316 nan 8.150 nan 0.000 0.471 351 T N 0.247 114.674 114.554 -0.212 0.000 2.899 351 T HA 0.164 4.514 4.350 0.000 0.000 0.295 351 T C 0.752 175.332 174.700 -0.199 0.000 1.033 351 T CA -0.275 61.710 62.100 -0.192 0.000 1.084 351 T CB 0.820 69.535 68.868 -0.254 0.000 0.979 351 T HN 0.209 nan 8.240 nan 0.000 0.532 352 N N 0.773 119.395 118.700 -0.129 0.000 2.395 352 N HA -0.009 4.731 4.740 0.000 0.000 0.175 352 N C 1.218 176.632 175.510 -0.160 0.000 1.029 352 N CA 0.345 53.319 53.050 -0.126 0.000 0.897 352 N CB 0.110 38.548 38.487 -0.081 0.000 0.991 352 N HN 0.648 nan 8.380 nan 0.000 0.441 353 S N -0.246 115.342 115.700 -0.187 0.000 2.526 353 S HA 0.227 4.697 4.470 0.000 0.000 0.247 353 S C 1.089 175.448 174.600 -0.402 0.000 1.076 353 S CA -0.489 57.537 58.200 -0.290 0.000 1.105 353 S CB 0.256 63.254 63.200 -0.337 0.000 0.793 353 S HN 0.136 nan 8.310 nan 0.000 0.458 354 Q N 1.873 121.475 119.800 -0.331 0.000 2.045 354 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 354 Q C 2.497 178.449 176.000 -0.080 0.000 0.991 354 Q CA 1.846 57.407 55.803 -0.403 0.000 0.851 354 Q CB -0.624 27.750 28.738 -0.608 0.000 0.911 354 Q HN 0.790 nan 8.270 nan 0.000 0.418 355 A N 1.646 124.413 122.820 -0.088 0.000 1.903 355 A HA -0.319 4.001 4.320 0.000 0.000 0.219 355 A C 2.067 179.635 177.584 -0.027 0.000 1.191 355 A CA 2.148 54.176 52.037 -0.015 0.000 0.638 355 A CB -0.598 18.377 19.000 -0.041 0.000 0.823 355 A HN 0.289 nan 8.150 nan 0.000 0.451 356 K N -1.035 119.272 120.400 -0.154 0.000 2.097 356 K HA -0.195 4.125 4.320 0.000 0.000 0.206 356 K C 1.878 178.404 176.600 -0.122 0.000 1.049 356 K CA 1.837 58.009 56.287 -0.191 0.000 0.933 356 K CB -0.362 31.950 32.500 -0.313 0.000 0.717 356 K HN 0.645 nan 8.250 nan 0.000 0.442 357 H N -0.159 118.973 119.070 0.103 0.000 2.326 357 H HA -0.049 4.507 4.556 0.000 0.000 0.301 357 H C 2.224 177.776 175.328 0.374 0.000 1.081 357 H CA 1.647 57.864 56.048 0.282 0.000 1.334 357 H CB -0.556 29.456 29.762 0.417 0.000 1.385 357 H HN 0.033 nan 8.280 nan 0.000 0.504 358 V N 1.525 121.691 119.914 0.421 0.000 2.282 358 V HA -0.309 3.811 4.120 0.000 0.000 0.249 358 V C 2.638 178.852 176.094 0.200 0.000 1.057 358 V CA 2.229 64.695 62.300 0.277 0.000 1.032 358 V CB -0.531 31.438 31.823 0.242 0.000 0.645 358 V HN 0.328 nan 8.190 nan 0.000 0.447 359 K N 0.107 120.593 120.400 0.144 0.000 1.987 359 K HA -0.272 4.048 4.320 0.000 0.000 0.216 359 K C 1.918 178.586 176.600 0.113 0.000 1.051 359 K CA 2.379 58.717 56.287 0.085 0.000 0.942 359 K CB -0.411 32.105 32.500 0.027 0.000 0.722 359 K HN 0.425 nan 8.250 nan 0.000 0.444 360 D N 0.165 120.654 120.400 0.148 0.000 2.190 360 D HA -0.200 4.440 4.640 0.000 0.000 0.200 360 D C 1.940 178.527 176.300 0.479 0.000 0.992 360 D CA 1.057 55.182 54.000 0.209 0.000 0.854 360 D CB -0.477 40.320 40.800 -0.004 0.000 0.936 360 D HN 0.323 nan 8.370 nan 0.000 0.462 361 C N 0.383 119.998 119.300 0.524 0.000 2.462 361 C HA 0.042 4.502 4.460 0.000 0.000 0.278 361 C C 2.839 177.897 174.990 0.112 0.000 1.253 361 C CA 1.236 60.416 59.018 0.271 0.000 1.713 361 C CB -1.116 26.721 27.740 0.162 0.000 2.049 361 C HN 0.354 nan 8.230 nan 0.000 0.477 362 A N 0.080 122.962 122.820 0.102 0.000 1.873 362 A HA -0.200 4.120 4.320 0.000 0.000 0.218 362 A C 2.280 179.840 177.584 -0.040 0.000 1.193 362 A CA 2.912 54.974 52.037 0.040 0.000 0.629 362 A CB -1.516 17.509 19.000 0.041 0.000 0.826 362 A HN 0.653 nan 8.150 nan 0.000 0.447 363 T N -0.658 113.857 114.554 -0.065 0.000 2.720 363 T HA -0.201 4.149 4.350 0.000 0.000 0.268 363 T C 1.905 176.365 174.700 -0.400 0.000 1.037 363 T CA 1.954 63.908 62.100 -0.243 0.000 1.144 363 T CB -0.275 68.492 68.868 -0.168 0.000 0.864 363 T HN 0.329 nan 8.240 nan 0.000 0.444 364 M N 0.765 120.274 119.600 -0.152 0.000 2.099 364 M HA 0.025 4.505 4.480 0.000 0.000 0.262 364 M C 2.249 178.360 176.300 -0.315 0.000 1.067 364 M CA 1.033 56.218 55.300 -0.191 0.000 1.124 364 M CB -0.737 31.865 32.600 0.004 0.000 1.353 364 M HN 0.062 nan 8.290 nan 0.000 0.410 365 V N -0.302 119.557 119.914 -0.091 0.000 2.307 365 V HA -0.270 3.850 4.120 0.000 0.000 0.245 365 V C 2.370 178.499 176.094 0.059 0.000 1.045 365 V CA 1.740 64.087 62.300 0.078 0.000 1.024 365 V CB -0.603 31.289 31.823 0.114 0.000 0.651 365 V HN 0.425 nan 8.190 nan 0.000 0.449 366 R N -1.159 119.318 120.500 -0.039 0.000 2.127 366 R HA -0.180 4.160 4.340 0.000 0.000 0.238 366 R C 2.318 178.627 176.300 0.015 0.000 1.134 366 R CA 1.500 57.582 56.100 -0.031 0.000 0.975 366 R CB -0.428 29.819 30.300 -0.090 0.000 0.865 366 R HN 0.586 nan 8.270 nan 0.000 0.447 367 H N -0.523 118.498 119.070 -0.082 0.000 2.293 367 H HA -0.140 4.416 4.556 0.000 0.000 0.300 367 H C 1.889 177.210 175.328 -0.012 0.000 1.082 367 H CA 1.546 57.527 56.048 -0.111 0.000 1.308 367 H CB -0.623 28.980 29.762 -0.264 0.000 1.375 367 H HN 0.354 nan 8.280 nan 0.000 0.495 368 Y N 0.424 120.838 120.300 0.190 0.000 2.133 368 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 368 Y C 2.864 178.862 175.900 0.164 0.000 1.134 368 Y CA 0.221 58.397 58.100 0.127 0.000 1.133 368 Y CB -0.291 38.205 38.460 0.061 0.000 0.987 368 Y HN -0.004 nan 8.280 nan 0.000 0.502 369 L N -0.094 121.345 121.223 0.360 0.000 1.990 369 L HA -0.314 4.026 4.340 0.000 0.000 0.213 369 L C 2.673 179.645 176.870 0.169 0.000 1.072 369 L CA 1.565 56.549 54.840 0.240 0.000 0.755 369 L CB -0.662 41.485 42.059 0.147 0.000 0.889 369 L HN 0.216 nan 8.230 nan 0.000 0.432 370 R N 0.061 120.646 120.500 0.141 0.000 2.094 370 R HA -0.213 4.127 4.340 0.000 0.000 0.239 370 R C 2.199 178.559 176.300 0.101 0.000 1.137 370 R CA 1.854 58.017 56.100 0.105 0.000 0.943 370 R CB -0.286 30.074 30.300 0.101 0.000 0.850 370 R HN 0.403 nan 8.270 nan 0.000 0.433 371 A N 0.777 123.673 122.820 0.127 0.000 2.119 371 A HA -0.128 4.192 4.320 0.000 0.000 0.216 371 A C 1.786 179.430 177.584 0.099 0.000 1.152 371 A CA 1.273 53.370 52.037 0.100 0.000 0.708 371 A CB -0.277 18.787 19.000 0.106 0.000 0.805 371 A HN 0.694 nan 8.150 nan 0.000 0.460 372 E N -1.544 118.735 120.200 0.131 0.000 2.190 372 E HA -0.062 4.288 4.350 0.000 0.000 0.191 372 E C 1.623 178.295 176.600 0.120 0.000 0.978 372 E CA 1.131 57.603 56.400 0.119 0.000 0.839 372 E CB -0.682 29.106 29.700 0.147 0.000 0.787 372 E HN 0.233 nan 8.360 nan 0.000 0.473 373 T N 1.126 115.757 114.554 0.128 0.000 2.699 373 T HA -0.149 4.201 4.350 0.000 0.000 0.268 373 T C 1.808 176.523 174.700 0.026 0.000 1.036 373 T CA 1.696 63.876 62.100 0.132 0.000 1.147 373 T CB -0.126 68.811 68.868 0.116 0.000 0.862 373 T HN 0.200 nan 8.240 nan 0.000 0.446 374 Q N 0.334 120.141 119.800 0.012 0.000 2.172 374 Q HA 0.167 4.507 4.340 0.000 0.000 0.200 374 Q C 2.553 178.545 176.000 -0.013 0.000 0.964 374 Q CA 1.127 56.914 55.803 -0.027 0.000 0.855 374 Q CB -0.491 28.241 28.738 -0.010 0.000 0.918 374 Q HN 0.571 nan 8.270 nan 0.000 0.444 375 A N 0.395 123.228 122.820 0.022 0.000 2.066 375 A HA 0.006 4.326 4.320 0.000 0.000 0.218 375 A C 1.037 178.639 177.584 0.030 0.000 1.157 375 A CA 0.297 52.349 52.037 0.025 0.000 0.670 375 A CB -0.013 19.009 19.000 0.037 0.000 0.804 375 A HN 0.139 nan 8.150 nan 0.000 0.453 376 L N 1.274 122.527 121.223 0.050 0.000 2.395 376 L HA 0.222 4.562 4.340 0.000 0.000 0.269 376 L C 0.948 177.848 176.870 0.050 0.000 1.133 376 L CA 0.217 55.103 54.840 0.078 0.000 0.812 376 L CB 0.821 42.976 42.059 0.161 0.000 1.125 376 L HN 0.424 nan 8.230 nan 0.000 0.452 377 S N 1.959 117.697 115.700 0.063 0.000 2.585 377 S HA 0.101 4.571 4.470 0.000 0.000 0.273 377 S C 1.101 175.748 174.600 0.079 0.000 1.339 377 S CA -0.611 57.617 58.200 0.046 0.000 1.028 377 S CB 0.998 64.231 63.200 0.055 0.000 0.906 377 S HN 0.591 nan 8.310 nan 0.000 0.528 378 M N 2.597 122.218 119.600 0.034 0.000 2.089 378 M HA -0.017 4.463 4.480 0.000 0.000 0.257 378 M C -1.386 175.003 176.300 0.149 0.000 1.071 378 M CA 1.628 56.966 55.300 0.063 0.000 1.096 378 M CB -1.913 30.686 32.600 -0.003 0.000 1.330 378 M HN 0.553 nan 8.290 nan 0.000 0.403 379 P HA -0.114 nan 4.420 nan 0.000 0.213 379 P C 1.252 178.736 177.300 0.307 0.000 1.170 379 P CA 2.482 65.681 63.100 0.164 0.000 0.898 379 P CB -0.436 31.347 31.700 0.138 0.000 0.787 380 A N -1.595 121.364 122.820 0.231 0.000 1.940 380 A HA -0.253 4.067 4.320 0.000 0.000 0.219 380 A C 2.335 180.024 177.584 0.176 0.000 1.176 380 A CA 1.703 53.856 52.037 0.194 0.000 0.631 380 A CB -1.946 17.137 19.000 0.139 0.000 0.814 380 A HN 0.186 nan 8.150 nan 0.000 0.446 381 Y N 0.040 120.375 120.300 0.059 0.000 2.114 381 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 381 Y C 2.013 177.915 175.900 0.002 0.000 1.143 381 Y CA 1.920 60.028 58.100 0.013 0.000 1.135 381 Y CB -0.376 38.077 38.460 -0.011 0.000 0.980 381 Y HN 0.231 nan 8.280 nan 0.000 0.499 382 I N 0.663 121.309 120.570 0.126 0.000 2.208 382 I HA -0.350 3.820 4.170 0.000 0.000 0.245 382 I C 2.551 178.695 176.117 0.045 0.000 1.097 382 I CA 1.777 63.088 61.300 0.017 0.000 1.363 382 I CB -0.481 37.609 38.000 0.150 0.000 1.051 382 I HN 0.163 nan 8.210 nan 0.000 0.413 383 K N 0.383 120.906 120.400 0.205 0.000 2.034 383 K HA -0.289 4.032 4.320 0.000 0.000 0.214 383 K C 2.173 178.750 176.600 -0.037 0.000 1.051 383 K CA 1.890 58.242 56.287 0.108 0.000 0.931 383 K CB -0.310 32.262 32.500 0.120 0.000 0.715 383 K HN 0.387 nan 8.250 nan 0.000 0.446 384 A N 1.221 123.977 122.820 -0.107 0.000 1.908 384 A HA -0.185 4.135 4.320 0.000 0.000 0.218 384 A C 1.930 179.345 177.584 -0.281 0.000 1.181 384 A CA 1.519 53.445 52.037 -0.186 0.000 0.627 384 A CB -0.442 18.427 19.000 -0.219 0.000 0.818 384 A HN 0.220 nan 8.150 nan 0.000 0.445 385 R N -0.693 119.536 120.500 -0.452 0.000 2.189 385 R HA -0.054 4.286 4.340 0.000 0.000 0.223 385 R C 2.054 178.075 176.300 -0.465 0.000 1.092 385 R CA 1.165 56.893 56.100 -0.621 0.000 0.989 385 R CB -1.522 28.161 30.300 -1.029 0.000 0.876 385 R HN 0.621 nan 8.270 nan 0.000 0.457 386 C N 0.669 119.877 119.300 -0.154 0.000 2.457 386 C HA -0.011 4.449 4.460 0.000 0.000 0.278 386 C C 2.636 177.654 174.990 0.047 0.000 1.309 386 C CA 0.435 59.525 59.018 0.120 0.000 1.735 386 C CB -0.488 27.361 27.740 0.182 0.000 1.992 386 C HN 0.383 nan 8.230 nan 0.000 0.493 387 K N 0.680 121.060 120.400 -0.034 0.000 2.148 387 K HA -0.002 4.318 4.320 0.000 0.000 0.204 387 K C 1.758 178.330 176.600 -0.046 0.000 1.050 387 K CA 1.170 57.433 56.287 -0.039 0.000 0.942 387 K CB -0.283 32.179 32.500 -0.062 0.000 0.724 387 K HN 0.425 nan 8.250 nan 0.000 0.446 388 L N 0.182 121.354 121.223 -0.085 0.000 2.313 388 L HA 0.132 4.472 4.340 0.000 0.000 0.214 388 L C 0.389 177.244 176.870 -0.025 0.000 1.119 388 L CA 0.087 54.877 54.840 -0.084 0.000 0.809 388 L CB -0.271 41.699 42.059 -0.148 0.000 0.933 388 L HN 0.121 nan 8.230 nan 0.000 0.449 389 A N 0.867 123.703 122.820 0.027 0.000 2.473 389 A HA 0.299 4.619 4.320 0.000 0.000 0.282 389 A C 0.689 178.328 177.584 0.092 0.000 1.163 389 A CA -0.096 52.013 52.037 0.121 0.000 0.827 389 A CB -0.397 18.785 19.000 0.303 0.000 1.098 389 A HN 0.373 nan 8.150 nan 0.000 0.515 390 T N 0.813 115.406 114.554 0.065 0.000 2.810 390 T HA 0.724 5.074 4.350 0.000 0.000 0.277 390 T C 0.841 175.572 174.700 0.052 0.000 0.973 390 T CA 0.135 62.262 62.100 0.045 0.000 0.949 390 T CB 0.911 69.793 68.868 0.024 0.000 1.075 390 T HN 2.442 nan 8.240 nan 0.000 0.537 391 G N 0.850 109.672 108.800 0.036 0.000 2.804 391 G HA2 0.081 4.041 3.960 0.000 0.000 0.230 391 G HA3 0.081 4.041 3.960 0.000 0.000 0.230 391 G C -1.033 173.893 174.900 0.044 0.000 1.386 391 G CA -0.016 45.103 45.100 0.033 0.000 0.875 391 G HN 1.352 nan 8.290 nan 0.000 0.557 392 E N -0.890 119.332 120.200 0.036 0.000 2.281 392 E HA 0.671 5.021 4.350 0.000 0.000 0.266 392 E C 0.438 177.058 176.600 0.034 0.000 0.893 392 E CA -0.183 56.244 56.400 0.045 0.000 0.798 392 E CB 1.111 30.835 29.700 0.040 0.000 1.245 392 E HN 1.156 nan 8.360 nan 0.000 0.410 393 G N 0.920 109.747 108.800 0.046 0.000 3.099 393 G HA2 0.706 4.666 3.960 0.000 0.000 0.151 393 G HA3 0.706 4.666 3.960 0.000 0.000 0.151 393 G C -0.707 174.220 174.900 0.045 0.000 1.265 393 G CA -0.425 44.689 45.100 0.023 0.000 0.981 393 G HN 0.617 nan 8.290 nan 0.000 0.601 394 S N -1.823 113.897 115.700 0.035 0.000 2.543 394 S HA 0.303 4.773 4.470 0.000 0.000 0.274 394 S C 0.253 174.898 174.600 0.076 0.000 1.149 394 S CA -0.021 58.226 58.200 0.079 0.000 0.866 394 S CB 0.589 63.782 63.200 -0.011 0.000 1.111 394 S HN 0.929 nan 8.310 nan 0.000 0.457 395 W N 4.153 125.473 121.300 0.034 0.000 2.364 395 W HA -0.011 4.649 4.660 0.000 0.000 0.281 395 W C 0.982 177.533 176.519 0.053 0.000 1.219 395 W CA 1.148 58.536 57.345 0.072 0.000 1.220 395 W CB -0.790 28.717 29.460 0.079 0.000 1.127 395 W HN 0.769 nan 8.180 nan 0.000 0.556 396 K N 1.179 121.085 120.400 -0.822 0.000 2.097 396 K HA -0.133 4.187 4.320 0.000 0.000 0.206 396 K C 2.398 178.785 176.600 -0.356 0.000 1.049 396 K CA 2.161 57.946 56.287 -0.838 0.000 0.933 396 K CB -0.202 31.879 32.500 -0.698 0.000 0.717 396 K HN -0.039 nan 8.250 nan 0.000 0.442 397 S N 0.799 116.362 115.700 -0.228 0.000 2.387 397 S HA -0.183 4.287 4.470 0.000 0.000 0.230 397 S C 1.805 176.347 174.600 -0.097 0.000 1.035 397 S CA 1.430 59.550 58.200 -0.133 0.000 1.014 397 S CB -0.280 62.837 63.200 -0.139 0.000 0.836 397 S HN 0.251 nan 8.310 nan 0.000 0.466 398 I N 0.580 121.058 120.570 -0.152 0.000 2.193 398 I HA -0.132 4.038 4.170 0.000 0.000 0.240 398 I C 2.301 178.493 176.117 0.126 0.000 1.084 398 I CA 0.708 61.928 61.300 -0.134 0.000 1.365 398 I CB -0.311 37.536 38.000 -0.253 0.000 1.064 398 I HN 0.213 nan 8.210 nan 0.000 0.410 399 L N 0.563 121.845 121.223 0.098 0.000 2.012 399 L HA -0.235 4.105 4.340 0.000 0.000 0.210 399 L C 2.500 179.425 176.870 0.093 0.000 1.073 399 L CA 2.192 57.105 54.840 0.121 0.000 0.748 399 L CB -0.876 41.093 42.059 -0.149 0.000 0.891 399 L HN 0.225 nan 8.230 nan 0.000 0.431 400 T N -0.653 113.917 114.554 0.026 0.000 2.759 400 T HA -0.249 4.101 4.350 0.000 0.000 0.269 400 T C 1.592 176.389 174.700 0.162 0.000 1.042 400 T CA 1.897 64.052 62.100 0.092 0.000 1.140 400 T CB -0.634 68.300 68.868 0.111 0.000 0.864 400 T HN 0.411 nan 8.240 nan 0.000 0.455 401 F N 1.132 121.026 119.950 -0.094 0.000 2.098 401 F HA 0.092 4.619 4.527 0.000 0.000 0.294 401 F C 1.704 177.217 175.800 -0.478 0.000 1.107 401 F CA 0.583 58.299 58.000 -0.473 0.000 1.234 401 F CB -0.544 38.042 39.000 -0.689 0.000 1.002 401 F HN 0.055 nan 8.300 nan 0.000 0.472 402 F N 0.987 120.749 119.950 -0.313 0.000 2.202 402 F HA -0.225 4.302 4.527 0.000 0.000 0.301 402 F C 2.228 177.835 175.800 -0.322 0.000 1.082 402 F CA 1.485 59.248 58.000 -0.395 0.000 1.313 402 F CB -1.192 37.685 39.000 -0.205 0.000 1.024 402 F HN 0.023 nan 8.300 nan 0.000 0.495 403 N N -0.832 117.860 118.700 -0.013 0.000 2.120 403 N HA -0.227 4.513 4.740 0.000 0.000 0.188 403 N C 1.800 177.264 175.510 -0.076 0.000 1.024 403 N CA 1.146 54.185 53.050 -0.018 0.000 0.852 403 N CB -0.821 37.684 38.487 0.029 0.000 1.003 403 N HN 0.273 nan 8.380 nan 0.000 0.424 404 Y N 1.722 121.844 120.300 -0.297 0.000 2.145 404 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 404 Y C 1.551 177.178 175.900 -0.454 0.000 1.145 404 Y CA 1.423 59.322 58.100 -0.334 0.000 1.148 404 Y CB -0.290 37.935 38.460 -0.392 0.000 0.981 404 Y HN 0.053 nan 8.280 nan 0.000 0.507 405 Q N 1.176 120.490 119.800 -0.811 0.000 2.431 405 Q HA -0.037 4.303 4.340 0.000 0.000 0.210 405 Q C -0.038 175.690 176.000 -0.453 0.000 0.958 405 Q CA 0.422 55.710 55.803 -0.857 0.000 0.957 405 Q CB -0.776 27.125 28.738 -1.396 0.000 1.007 405 Q HN 0.527 nan 8.270 nan 0.000 0.511 406 N N 0.971 119.491 118.700 -0.299 0.000 2.708 406 N HA -0.206 4.534 4.740 0.000 0.000 0.251 406 N C -0.217 175.254 175.510 -0.064 0.000 1.017 406 N CA 0.986 53.950 53.050 -0.143 0.000 0.742 406 N CB -1.570 36.837 38.487 -0.132 0.000 0.943 406 N HN 0.534 nan 8.380 nan 0.000 0.539 407 I N -3.705 116.855 120.570 -0.017 0.000 2.910 407 I HA 0.616 4.786 4.170 0.000 0.000 0.310 407 I C 0.262 176.448 176.117 0.115 0.000 1.043 407 I CA -1.132 60.233 61.300 0.109 0.000 1.053 407 I CB 1.891 40.059 38.000 0.281 0.000 1.242 407 I HN -0.309 nan 8.210 nan 0.000 0.452 408 E N 2.253 122.530 120.200 0.130 0.000 2.130 408 E HA 0.212 4.562 4.350 0.000 0.000 0.284 408 E C 0.390 177.030 176.600 0.067 0.000 1.018 408 E CA -0.450 56.002 56.400 0.087 0.000 0.817 408 E CB 1.465 31.216 29.700 0.085 0.000 1.078 408 E HN 0.681 nan 8.360 nan 0.000 0.396 409 L N 5.041 126.274 121.223 0.017 0.000 2.021 409 L HA -0.240 4.100 4.340 0.000 0.000 0.215 409 L C 1.381 178.298 176.870 0.078 0.000 1.074 409 L CA 1.892 56.724 54.840 -0.013 0.000 0.760 409 L CB -0.356 41.738 42.059 0.059 0.000 0.889 409 L HN 0.761 nan 8.230 nan 0.000 0.433 410 I N -0.815 119.799 120.570 0.074 0.000 2.163 410 I HA -0.331 3.839 4.170 0.000 0.000 0.243 410 I C 2.355 178.532 176.117 0.099 0.000 1.085 410 I CA 2.035 63.375 61.300 0.068 0.000 1.347 410 I CB -1.139 36.888 38.000 0.045 0.000 1.044 410 I HN 0.270 nan 8.210 nan 0.000 0.408 411 T N 0.706 115.343 114.554 0.138 0.000 2.684 411 T HA -0.243 4.107 4.350 0.000 0.000 0.267 411 T C 1.730 176.622 174.700 0.320 0.000 1.036 411 T CA 1.891 64.109 62.100 0.197 0.000 1.148 411 T CB -0.569 68.427 68.868 0.214 0.000 0.863 411 T HN 0.285 nan 8.240 nan 0.000 0.436 412 F N 1.718 121.761 119.950 0.156 0.000 2.026 412 F HA -0.082 4.445 4.527 0.000 0.000 0.296 412 F C 2.094 177.914 175.800 0.034 0.000 1.133 412 F CA 1.045 59.032 58.000 -0.021 0.000 1.188 412 F CB -0.664 38.076 39.000 -0.434 0.000 0.968 412 F HN 0.063 nan 8.300 nan 0.000 0.476 413 I N 0.655 121.240 120.570 0.026 0.000 2.185 413 I HA -0.428 3.742 4.170 0.000 0.000 0.246 413 I C 2.533 178.597 176.117 -0.089 0.000 1.088 413 I CA 1.998 63.266 61.300 -0.054 0.000 1.347 413 I CB -0.776 37.228 38.000 0.008 0.000 1.041 413 I HN 0.419 nan 8.210 nan 0.000 0.415 414 N N 1.095 119.782 118.700 -0.022 0.000 2.171 414 N HA -0.156 4.584 4.740 0.000 0.000 0.184 414 N C 1.994 177.509 175.510 0.007 0.000 1.021 414 N CA 1.428 54.477 53.050 -0.002 0.000 0.854 414 N CB 0.062 38.563 38.487 0.023 0.000 0.994 414 N HN 0.337 nan 8.380 nan 0.000 0.426 415 A N 1.371 124.208 122.820 0.029 0.000 1.908 415 A HA -0.140 4.180 4.320 0.000 0.000 0.218 415 A C 2.141 179.732 177.584 0.012 0.000 1.181 415 A CA 1.019 53.100 52.037 0.073 0.000 0.627 415 A CB -0.680 18.468 19.000 0.246 0.000 0.818 415 A HN 0.390 nan 8.150 nan 0.000 0.445 416 L N -0.079 121.031 121.223 -0.188 0.000 2.109 416 L HA -0.032 4.308 4.340 0.000 0.000 0.207 416 L C 2.247 179.172 176.870 0.092 0.000 1.086 416 L CA 2.496 57.252 54.840 -0.140 0.000 0.760 416 L CB -0.656 41.112 42.059 -0.486 0.000 0.910 416 L HN 0.493 nan 8.230 nan 0.000 0.437 417 K N -0.363 120.046 120.400 0.015 0.000 2.020 417 K HA -0.212 4.108 4.320 0.000 0.000 0.212 417 K C 1.981 178.627 176.600 0.076 0.000 1.050 417 K CA 2.358 58.666 56.287 0.034 0.000 0.929 417 K CB -0.356 32.139 32.500 -0.008 0.000 0.714 417 K HN 0.442 nan 8.250 nan 0.000 0.443 418 L N -0.860 120.418 121.223 0.092 0.000 2.156 418 L HA -0.085 4.255 4.340 0.000 0.000 0.208 418 L C 2.388 179.349 176.870 0.152 0.000 1.095 418 L CA 0.759 55.656 54.840 0.094 0.000 0.770 418 L CB -0.464 41.644 42.059 0.081 0.000 0.914 418 L HN 0.413 nan 8.230 nan 0.000 0.439 419 W N 1.047 122.351 121.300 0.006 0.000 2.381 419 W HA -0.137 4.523 4.660 0.000 0.000 0.301 419 W C 2.168 178.703 176.519 0.026 0.000 1.205 419 W CA 1.187 58.548 57.345 0.028 0.000 1.285 419 W CB -0.085 29.402 29.460 0.046 0.000 1.133 419 W HN -0.076 nan 8.180 nan 0.000 0.521 420 L N 0.719 122.057 121.223 0.192 0.000 2.131 420 L HA -0.204 4.136 4.340 0.000 0.000 0.210 420 L C 2.161 178.978 176.870 -0.089 0.000 1.092 420 L CA 1.521 56.364 54.840 0.005 0.000 0.759 420 L CB -0.719 41.443 42.059 0.173 0.000 0.903 420 L HN -0.055 nan 8.230 nan 0.000 0.435 421 K N -0.037 120.338 120.400 -0.041 0.000 2.486 421 K HA 0.079 4.399 4.320 0.000 0.000 0.194 421 K C 1.143 177.687 176.600 -0.094 0.000 1.033 421 K CA 0.535 56.787 56.287 -0.058 0.000 1.004 421 K CB 0.032 32.516 32.500 -0.027 0.000 0.798 421 K HN 0.366 nan 8.250 nan 0.000 0.495 422 G N 2.423 111.141 108.800 -0.138 0.000 2.305 422 G HA2 -0.245 3.715 3.960 0.000 0.000 0.287 422 G HA3 -0.245 3.715 3.960 0.000 0.000 0.287 422 G C 0.139 174.986 174.900 -0.088 0.000 1.036 422 G CA -0.147 44.858 45.100 -0.159 0.000 0.887 422 G HN 0.182 nan 8.290 nan 0.000 0.505 423 I N 0.431 120.974 120.570 -0.045 0.000 2.710 423 I HA 0.079 4.250 4.170 0.000 0.000 0.286 423 I C -1.473 174.625 176.117 -0.031 0.000 1.181 423 I CA -1.734 59.546 61.300 -0.033 0.000 1.430 423 I CB 0.015 38.011 38.000 -0.007 0.000 1.367 423 I HN -0.059 nan 8.210 nan 0.000 0.577 424 P HA -0.010 nan 4.420 nan 0.000 0.261 424 P C 0.060 177.347 177.300 -0.023 0.000 1.183 424 P CA 0.439 63.496 63.100 -0.071 0.000 0.761 424 P CB 0.254 31.878 31.700 -0.128 0.000 0.785 425 K N 1.150 121.554 120.400 0.007 0.000 3.553 425 K HA -0.187 4.133 4.320 0.000 0.000 0.303 425 K C 0.561 177.196 176.600 0.058 0.000 1.327 425 K CA 1.163 57.466 56.287 0.027 0.000 0.983 425 K CB -1.060 31.437 32.500 -0.006 0.000 1.275 425 K HN 0.480 nan 8.250 nan 0.000 0.453 426 K N -0.041 120.405 120.400 0.077 0.000 2.413 426 K HA 0.134 4.455 4.320 0.000 0.000 0.204 426 K C 0.622 177.360 176.600 0.229 0.000 1.041 426 K CA -0.039 56.328 56.287 0.133 0.000 1.082 426 K CB 0.508 33.071 32.500 0.105 0.000 0.871 426 K HN 0.100 nan 8.250 nan 0.000 0.535 427 N N 1.055 119.862 118.700 0.178 0.000 2.461 427 N HA -0.063 4.678 4.740 0.000 0.000 0.188 427 N C -0.830 174.900 175.510 0.367 0.000 1.134 427 N CA 0.153 53.294 53.050 0.151 0.000 0.878 427 N CB 0.200 38.713 38.487 0.043 0.000 0.972 427 N HN 0.150 nan 8.380 nan 0.000 0.456 428 C N 0.983 120.565 119.300 0.470 0.000 2.522 428 C HA 0.458 4.918 4.460 0.000 0.000 0.344 428 C C -1.233 173.954 174.990 0.328 0.000 1.104 428 C CA -1.096 58.197 59.018 0.458 0.000 1.317 428 C CB -0.784 27.144 27.740 0.313 0.000 1.896 428 C HN 0.164 nan 8.230 nan 0.000 0.443 429 L N 6.077 127.449 121.223 0.249 0.000 2.280 429 L HA 0.675 5.015 4.340 0.000 0.000 0.287 429 L C 0.639 177.615 176.870 0.177 0.000 1.023 429 L CA -0.176 54.724 54.840 0.100 0.000 0.819 429 L CB 1.192 43.189 42.059 -0.103 0.000 1.212 429 L HN 0.783 nan 8.230 nan 0.000 0.420 430 A N 3.779 126.659 122.820 0.101 0.000 2.301 430 A HA 0.762 5.082 4.320 0.000 0.000 0.312 430 A C -0.955 176.583 177.584 -0.077 0.000 1.182 430 A CA -0.230 51.899 52.037 0.154 0.000 0.826 430 A CB 0.327 19.438 19.000 0.184 0.000 1.134 430 A HN 0.569 nan 8.150 nan 0.000 0.501 431 F N 2.205 122.164 119.950 0.015 0.000 2.382 431 F HA 0.517 5.044 4.527 0.000 0.000 0.361 431 F C -0.060 175.639 175.800 -0.168 0.000 1.109 431 F CA -0.100 57.801 58.000 -0.166 0.000 1.031 431 F CB 1.436 40.211 39.000 -0.374 0.000 1.234 431 F HN 0.335 nan 8.300 nan 0.000 0.445 432 I N 2.165 122.716 120.570 -0.033 0.000 2.646 432 I HA 0.897 5.067 4.170 0.000 0.000 0.299 432 I C 0.172 176.304 176.117 0.024 0.000 1.036 432 I CA -0.494 60.815 61.300 0.015 0.000 1.074 432 I CB 2.210 40.216 38.000 0.010 0.000 1.258 432 I HN 0.686 nan 8.210 nan 0.000 0.430 433 G N 4.938 113.766 108.800 0.046 0.000 2.321 433 G HA2 0.299 4.259 3.960 0.000 0.000 0.298 433 G HA3 0.299 4.259 3.960 0.000 0.000 0.298 433 G C -3.388 171.551 174.900 0.065 0.000 1.385 433 G CA -0.773 44.370 45.100 0.071 0.000 0.856 433 G HN 0.271 nan 8.290 nan 0.000 0.584 434 P HA 0.405 nan 4.420 nan 0.000 0.274 434 P C -2.553 174.788 177.300 0.069 0.000 1.256 434 P CA -1.303 61.832 63.100 0.059 0.000 0.795 434 P CB -0.112 31.619 31.700 0.051 0.000 1.038 435 P HA 0.034 nan 4.420 nan 0.000 0.267 435 P C -0.366 176.981 177.300 0.078 0.000 1.200 435 P CA 0.625 63.765 63.100 0.066 0.000 0.772 435 P CB -0.150 31.584 31.700 0.057 0.000 0.855 436 N N -0.601 118.153 118.700 0.089 0.000 2.780 436 N HA -0.114 4.626 4.740 0.000 0.000 0.247 436 N C 0.113 175.706 175.510 0.139 0.000 1.076 436 N CA 1.472 54.586 53.050 0.106 0.000 0.688 436 N CB -2.330 36.212 38.487 0.091 0.000 0.957 436 N HN 0.592 nan 8.380 nan 0.000 0.551 437 T N -4.405 110.251 114.554 0.171 0.000 3.132 437 T HA 0.478 4.828 4.350 0.000 0.000 0.274 437 T C 1.165 176.096 174.700 0.385 0.000 1.011 437 T CA 0.508 62.744 62.100 0.227 0.000 0.899 437 T CB 0.676 69.682 68.868 0.230 0.000 1.089 437 T HN 0.877 nan 8.240 nan 0.000 0.543 438 G N 2.235 111.219 108.800 0.308 0.000 2.176 438 G HA2 -0.317 3.644 3.960 0.000 0.000 0.252 438 G HA3 -0.317 3.644 3.960 0.000 0.000 0.252 438 G C 0.736 175.813 174.900 0.295 0.000 1.024 438 G CA 0.593 45.868 45.100 0.292 0.000 0.755 438 G HN 0.587 nan 8.290 nan 0.000 0.507 439 K N 0.166 120.683 120.400 0.195 0.000 1.984 439 K HA 0.012 4.332 4.320 0.000 0.000 0.209 439 K C 2.674 179.226 176.600 -0.081 0.000 1.046 439 K CA 1.513 57.777 56.287 -0.038 0.000 0.934 439 K CB -0.350 32.090 32.500 -0.100 0.000 0.717 439 K HN 0.264 nan 8.250 nan 0.000 0.438 440 S N 1.179 116.862 115.700 -0.027 0.000 2.383 440 S HA -0.171 4.299 4.470 0.000 0.000 0.229 440 S C 1.817 176.391 174.600 -0.044 0.000 1.030 440 S CA 1.198 59.379 58.200 -0.031 0.000 1.002 440 S CB -0.200 63.002 63.200 0.004 0.000 0.829 440 S HN 0.262 nan 8.310 nan 0.000 0.467 441 M N 1.475 121.050 119.600 -0.042 0.000 2.180 441 M HA -0.134 4.346 4.480 0.000 0.000 0.260 441 M C 2.178 178.403 176.300 -0.124 0.000 1.071 441 M CA 1.820 57.072 55.300 -0.081 0.000 1.096 441 M CB -1.146 31.381 32.600 -0.121 0.000 1.276 441 M HN 0.394 nan 8.290 nan 0.000 0.426 442 L N 0.543 121.645 121.223 -0.201 0.000 2.017 442 L HA -0.194 4.146 4.340 0.000 0.000 0.208 442 L C 2.526 179.329 176.870 -0.111 0.000 1.073 442 L CA 2.021 56.745 54.840 -0.193 0.000 0.745 442 L CB -1.201 40.721 42.059 -0.229 0.000 0.894 442 L HN 0.496 nan 8.230 nan 0.000 0.432 443 C N 0.108 119.263 119.300 -0.241 0.000 2.429 443 C HA -0.134 4.326 4.460 0.000 0.000 0.277 443 C C 2.678 177.610 174.990 -0.097 0.000 1.262 443 C CA 1.092 59.953 59.018 -0.262 0.000 1.733 443 C CB -1.421 26.140 27.740 -0.298 0.000 2.010 443 C HN 0.644 nan 8.230 nan 0.000 0.483 444 N N 1.127 119.804 118.700 -0.037 0.000 2.142 444 N HA -0.117 4.623 4.740 0.000 0.000 0.186 444 N C 1.994 177.564 175.510 0.100 0.000 1.023 444 N CA 1.918 54.989 53.050 0.035 0.000 0.852 444 N CB -0.376 38.138 38.487 0.045 0.000 0.998 444 N HN 0.658 nan 8.380 nan 0.000 0.424 445 S N 1.069 116.841 115.700 0.119 0.000 2.383 445 S HA -0.136 4.334 4.470 0.000 0.000 0.229 445 S C 2.054 176.766 174.600 0.186 0.000 1.030 445 S CA 0.729 59.069 58.200 0.233 0.000 1.002 445 S CB -0.564 62.822 63.200 0.311 0.000 0.829 445 S HN 0.224 nan 8.310 nan 0.000 0.467 446 L N 1.301 122.495 121.223 -0.048 0.000 2.044 446 L HA 0.131 4.471 4.340 0.000 0.000 0.205 446 L C 2.266 179.032 176.870 -0.173 0.000 1.075 446 L CA 1.469 55.946 54.840 -0.606 0.000 0.747 446 L CB -0.737 40.929 42.059 -0.655 0.000 0.903 446 L HN 0.204 nan 8.230 nan 0.000 0.435 447 I N -0.277 120.280 120.570 -0.021 0.000 2.208 447 I HA -0.307 3.863 4.170 0.000 0.000 0.245 447 I C 2.588 178.765 176.117 0.099 0.000 1.097 447 I CA 1.476 62.816 61.300 0.067 0.000 1.363 447 I CB -1.376 36.664 38.000 0.066 0.000 1.051 447 I HN 0.503 nan 8.210 nan 0.000 0.413 448 H N 0.789 119.879 119.070 0.033 0.000 2.253 448 H HA -0.282 4.275 4.556 0.000 0.000 0.296 448 H C 2.251 177.607 175.328 0.045 0.000 1.067 448 H CA 2.295 58.372 56.048 0.049 0.000 1.245 448 H CB -0.936 28.876 29.762 0.082 0.000 1.364 448 H HN 0.257 nan 8.280 nan 0.000 0.494 449 F N 1.155 121.212 119.950 0.178 0.000 2.085 449 F HA -0.261 4.266 4.527 0.000 0.000 0.299 449 F C 2.564 178.354 175.800 -0.018 0.000 1.096 449 F CA 1.734 59.772 58.000 0.064 0.000 1.227 449 F CB -0.664 38.313 39.000 -0.040 0.000 0.983 449 F HN 0.142 nan 8.300 nan 0.000 0.482 450 L N -0.145 121.077 121.223 -0.002 0.000 2.376 450 L HA 0.081 4.421 4.340 0.000 0.000 0.219 450 L C 1.708 178.568 176.870 -0.016 0.000 1.133 450 L CA 0.774 55.592 54.840 -0.038 0.000 0.816 450 L CB -1.041 41.115 42.059 0.163 0.000 0.933 450 L HN 0.496 nan 8.230 nan 0.000 0.449 451 G N 0.069 108.852 108.800 -0.029 0.000 2.182 451 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 451 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 451 G C 0.560 175.489 174.900 0.048 0.000 1.042 451 G CA -0.007 45.086 45.100 -0.013 0.000 0.775 451 G HN 0.507 nan 8.290 nan 0.000 0.501 452 G N -0.372 108.458 108.800 0.050 0.000 2.479 452 G HA2 0.720 4.680 3.960 0.000 0.000 0.275 452 G HA3 0.720 4.680 3.960 0.000 0.000 0.275 452 G C 0.512 175.427 174.900 0.024 0.000 1.421 452 G CA 0.909 46.044 45.100 0.058 0.000 1.059 452 G HN 1.966 nan 8.290 nan 0.000 0.535 453 S N -2.496 113.222 115.700 0.031 0.000 2.556 453 S HA 0.541 5.011 4.470 0.000 0.000 0.271 453 S C -1.064 173.559 174.600 0.039 0.000 1.135 453 S CA -0.778 57.433 58.200 0.019 0.000 0.858 453 S CB 1.802 65.006 63.200 0.006 0.000 1.114 453 S HN 0.679 nan 8.310 nan 0.000 0.468 454 V N 2.932 122.870 119.914 0.040 0.000 2.465 454 V HA 0.426 4.546 4.120 0.000 0.000 0.279 454 V C -0.204 175.940 176.094 0.083 0.000 1.045 454 V CA -0.618 61.720 62.300 0.064 0.000 0.938 454 V CB 0.906 32.764 31.823 0.059 0.000 0.986 454 V HN 0.809 nan 8.190 nan 0.000 0.467 455 L N 3.655 124.951 121.223 0.120 0.000 2.282 455 L HA 0.452 4.792 4.340 0.000 0.000 0.288 455 L C 0.259 177.313 176.870 0.308 0.000 1.033 455 L CA -0.065 54.892 54.840 0.195 0.000 0.807 455 L CB 1.712 43.848 42.059 0.128 0.000 1.209 455 L HN 0.577 nan 8.230 nan 0.000 0.423 456 S N 2.534 118.432 115.700 0.330 0.000 2.423 456 S HA 0.165 4.635 4.470 0.000 0.000 0.317 456 S C 0.572 175.287 174.600 0.190 0.000 1.065 456 S CA -0.537 57.802 58.200 0.232 0.000 1.111 456 S CB 0.450 63.721 63.200 0.119 0.000 0.968 456 S HN 0.517 nan 8.310 nan 0.000 0.474 457 F N 4.000 123.915 119.950 -0.059 0.000 2.494 457 F HA -0.067 4.460 4.527 0.000 0.000 0.298 457 F C 1.991 177.581 175.800 -0.350 0.000 1.106 457 F CA 0.853 58.556 58.000 -0.495 0.000 1.452 457 F CB -0.293 38.484 39.000 -0.372 0.000 1.085 457 F HN 0.691 nan 8.300 nan 0.000 0.569 458 A N 0.518 123.209 122.820 -0.215 0.000 1.883 458 A HA -0.247 4.073 4.320 0.000 0.000 0.217 458 A C 1.795 179.175 177.584 -0.340 0.000 1.186 458 A CA 1.915 53.820 52.037 -0.221 0.000 0.624 458 A CB -0.796 18.150 19.000 -0.089 0.000 0.822 458 A HN 0.449 nan 8.150 nan 0.000 0.444 459 N N 0.306 118.822 118.700 -0.306 0.000 2.413 459 N HA -0.048 4.692 4.740 0.000 0.000 0.207 459 N C 1.069 176.258 175.510 -0.535 0.000 1.206 459 N CA 0.729 53.607 53.050 -0.287 0.000 0.832 459 N CB -0.457 37.998 38.487 -0.054 0.000 1.037 459 N HN 0.871 nan 8.380 nan 0.000 0.467 460 H N -0.521 117.911 119.070 -1.063 0.000 2.529 460 H HA 0.143 4.700 4.556 0.000 0.000 0.277 460 H C 1.051 175.956 175.328 -0.705 0.000 0.999 460 H CA 0.623 55.749 56.048 -1.538 0.000 1.256 460 H CB 0.356 28.805 29.762 -2.188 0.000 1.402 460 H HN -0.144 nan 8.280 nan 0.000 0.566 461 K N 1.418 121.243 120.400 -0.958 0.000 2.097 461 K HA -0.041 4.279 4.320 0.000 0.000 0.206 461 K C 1.012 177.471 176.600 -0.235 0.000 1.049 461 K CA 0.733 56.692 56.287 -0.547 0.000 0.933 461 K CB -0.123 32.104 32.500 -0.455 0.000 0.717 461 K HN 0.179 nan 8.250 nan 0.000 0.442 462 S N 0.696 116.286 115.700 -0.183 0.000 2.523 462 S HA 0.002 4.472 4.470 0.000 0.000 0.275 462 S C 1.115 175.735 174.600 0.033 0.000 1.281 462 S CA -0.611 57.551 58.200 -0.063 0.000 1.050 462 S CB 0.304 63.507 63.200 0.005 0.000 0.937 462 S HN 0.510 nan 8.310 nan 0.000 0.492 463 H N 4.157 123.211 119.070 -0.026 0.000 2.546 463 H HA 0.003 4.559 4.556 0.000 0.000 0.277 463 H C 0.754 176.091 175.328 0.015 0.000 1.004 463 H CA 0.686 56.753 56.048 0.033 0.000 1.231 463 H CB -0.366 29.292 29.762 -0.173 0.000 1.382 463 H HN 0.673 nan 8.280 nan 0.000 0.580 464 F N 1.659 121.419 119.950 -0.316 0.000 2.604 464 F HA -0.074 4.453 4.527 0.000 0.000 0.298 464 F C 2.186 177.973 175.800 -0.021 0.000 1.131 464 F CA 0.149 58.024 58.000 -0.209 0.000 1.457 464 F CB -0.471 38.378 39.000 -0.252 0.000 1.095 464 F HN 0.404 nan 8.300 nan 0.000 0.574 465 W N 0.312 121.620 121.300 0.013 0.000 2.538 465 W HA -0.084 4.576 4.660 0.000 0.000 0.254 465 W C 0.480 177.006 176.519 0.012 0.000 1.249 465 W CA 0.723 58.066 57.345 -0.003 0.000 1.253 465 W CB -1.309 28.122 29.460 -0.049 0.000 1.130 465 W HN 0.154 nan 8.180 nan 0.000 0.618 466 L N 1.200 122.140 121.223 -0.471 0.000 2.640 466 L HA 0.257 4.597 4.340 0.000 0.000 0.230 466 L C 2.723 179.477 176.870 -0.194 0.000 1.123 466 L CA 0.356 54.883 54.840 -0.523 0.000 0.900 466 L CB -0.749 40.963 42.059 -0.577 0.000 1.146 466 L HN -0.104 nan 8.230 nan 0.000 0.484 467 A N 0.921 123.708 122.820 -0.054 0.000 1.927 467 A HA -0.271 4.050 4.320 0.000 0.000 0.220 467 A C 2.442 180.012 177.584 -0.024 0.000 1.185 467 A CA 2.420 54.466 52.037 0.015 0.000 0.639 467 A CB -0.642 18.391 19.000 0.056 0.000 0.820 467 A HN 0.521 nan 8.150 nan 0.000 0.451 468 S N -0.165 115.508 115.700 -0.045 0.000 2.547 468 S HA 0.065 4.535 4.470 0.000 0.000 0.235 468 S C 1.490 176.055 174.600 -0.058 0.000 0.980 468 S CA 0.995 59.171 58.200 -0.040 0.000 0.941 468 S CB -0.497 62.685 63.200 -0.029 0.000 0.763 468 S HN 0.491 nan 8.310 nan 0.000 0.532 469 L N 0.737 121.908 121.223 -0.087 0.000 2.376 469 L HA 0.088 4.428 4.340 0.000 0.000 0.219 469 L C 2.668 179.499 176.870 -0.065 0.000 1.133 469 L CA 0.844 55.630 54.840 -0.089 0.000 0.816 469 L CB -0.564 41.423 42.059 -0.121 0.000 0.933 469 L HN 0.443 nan 8.230 nan 0.000 0.449 470 A N -1.042 121.752 122.820 -0.044 0.000 2.235 470 A HA -0.093 4.228 4.320 0.000 0.000 0.208 470 A C 1.457 179.024 177.584 -0.028 0.000 1.172 470 A CA 1.136 53.157 52.037 -0.027 0.000 0.786 470 A CB -0.153 18.846 19.000 -0.003 0.000 0.804 470 A HN 0.311 nan 8.150 nan 0.000 0.479 471 D N -1.464 118.914 120.400 -0.037 0.000 2.871 471 D HA 0.066 4.706 4.640 0.000 0.000 0.291 471 D C 1.097 177.364 176.300 -0.055 0.000 1.150 471 D CA 1.437 55.418 54.000 -0.032 0.000 0.999 471 D CB -0.531 40.262 40.800 -0.011 0.000 1.452 471 D HN 0.401 nan 8.370 nan 0.000 0.465 472 T N -0.371 114.148 114.554 -0.059 0.000 2.701 472 T HA 0.244 4.594 4.350 0.000 0.000 0.303 472 T C 1.064 175.674 174.700 -0.149 0.000 1.030 472 T CA -0.180 61.875 62.100 -0.075 0.000 1.010 472 T CB 1.297 70.139 68.868 -0.043 0.000 1.007 472 T HN -0.141 nan 8.240 nan 0.000 0.532 473 R N -0.137 120.239 120.500 -0.207 0.000 2.373 473 R HA 0.525 4.865 4.340 0.000 0.000 0.221 473 R C 0.348 176.496 176.300 -0.252 0.000 0.893 473 R CA 0.187 56.086 56.100 -0.335 0.000 1.049 473 R CB 0.131 29.995 30.300 -0.728 0.000 1.119 473 R HN 0.821 nan 8.270 nan 0.000 0.535 474 A N 0.438 123.184 122.820 -0.124 0.000 2.547 474 A HA 0.802 5.122 4.320 0.000 0.000 0.297 474 A C -1.517 176.098 177.584 0.051 0.000 1.056 474 A CA -0.345 51.662 52.037 -0.049 0.000 0.688 474 A CB 1.833 20.896 19.000 0.106 0.000 1.282 474 A HN 0.109 nan 8.150 nan 0.000 0.400 475 A N 1.333 124.221 122.820 0.114 0.000 2.449 475 A HA 0.782 5.102 4.320 0.000 0.000 0.302 475 A C -1.255 176.439 177.584 0.183 0.000 1.048 475 A CA -0.410 51.693 52.037 0.111 0.000 0.708 475 A CB 1.333 20.360 19.000 0.044 0.000 1.274 475 A HN 1.890 nan 8.150 nan 0.000 0.410 476 L N 2.804 124.109 121.223 0.137 0.000 2.349 476 L HA 0.722 5.062 4.340 0.000 0.000 0.278 476 L C -1.559 175.387 176.870 0.127 0.000 0.996 476 L CA -0.731 54.190 54.840 0.135 0.000 0.825 476 L CB 1.606 43.720 42.059 0.091 0.000 1.243 476 L HN 0.406 nan 8.230 nan 0.000 0.412 477 V N 4.280 124.279 119.914 0.141 0.000 2.288 477 V HA 0.168 4.288 4.120 0.000 0.000 0.266 477 V C -0.049 176.074 176.094 0.047 0.000 1.048 477 V CA -0.388 61.998 62.300 0.144 0.000 0.842 477 V CB 0.899 32.861 31.823 0.232 0.000 1.064 477 V HN 0.736 nan 8.190 nan 0.000 0.472 478 D N 3.729 124.164 120.400 0.058 0.000 2.382 478 D HA 0.087 4.727 4.640 0.000 0.000 0.245 478 D C 0.426 176.721 176.300 -0.008 0.000 1.120 478 D CA 0.332 54.346 54.000 0.023 0.000 0.890 478 D CB 0.569 41.394 40.800 0.041 0.000 1.201 478 D HN 0.595 nan 8.370 nan 0.000 0.433 479 D N 1.597 121.981 120.400 -0.026 0.000 2.803 479 D HA -0.187 4.453 4.640 0.000 0.000 0.233 479 D C -0.785 175.454 176.300 -0.102 0.000 1.182 479 D CA 0.776 54.755 54.000 -0.034 0.000 0.726 479 D CB -1.006 39.797 40.800 0.005 0.000 0.987 479 D HN 0.482 nan 8.370 nan 0.000 0.412 480 A N 1.303 123.985 122.820 -0.230 0.000 2.491 480 A HA 0.415 4.735 4.320 0.000 0.000 0.261 480 A C 1.267 178.666 177.584 -0.308 0.000 1.101 480 A CA 0.507 52.256 52.037 -0.481 0.000 0.772 480 A CB 0.406 18.735 19.000 -1.119 0.000 1.043 480 A HN 0.367 nan 8.150 nan 0.000 0.501 481 T N 0.275 114.675 114.554 -0.256 0.000 2.810 481 T HA 0.275 4.625 4.350 0.000 0.000 0.277 481 T C 1.189 175.866 174.700 -0.039 0.000 0.973 481 T CA -0.059 61.991 62.100 -0.083 0.000 0.949 481 T CB 0.249 69.141 68.868 0.042 0.000 1.075 481 T HN 0.612 nan 8.240 nan 0.000 0.537 482 H N 0.405 119.593 119.070 0.197 0.000 2.290 482 H HA -0.084 4.472 4.556 0.000 0.000 0.298 482 H C 2.660 178.132 175.328 0.240 0.000 1.087 482 H CA 2.018 58.257 56.048 0.319 0.000 1.291 482 H CB -0.948 29.005 29.762 0.318 0.000 1.369 482 H HN 0.812 nan 8.280 nan 0.000 0.492 483 A N 0.674 123.673 122.820 0.298 0.000 1.915 483 A HA -0.294 4.026 4.320 0.000 0.000 0.220 483 A C 2.907 180.513 177.584 0.037 0.000 1.198 483 A CA 2.132 54.325 52.037 0.261 0.000 0.647 483 A CB -1.513 17.705 19.000 0.364 0.000 0.825 483 A HN 0.617 nan 8.150 nan 0.000 0.456 484 C N -2.258 116.701 119.300 -0.567 0.000 2.446 484 C HA -0.083 4.377 4.460 0.000 0.000 0.277 484 C C 2.435 177.288 174.990 -0.229 0.000 1.275 484 C CA 1.016 59.293 59.018 -1.235 0.000 1.727 484 C CB -1.643 25.157 27.740 -1.566 0.000 2.010 484 C HN 0.736 nan 8.230 nan 0.000 0.486 485 W N 0.432 121.650 121.300 -0.137 0.000 2.381 485 W HA -0.034 4.626 4.660 0.000 0.000 0.301 485 W C 2.921 179.479 176.519 0.066 0.000 1.205 485 W CA 1.322 58.559 57.345 -0.180 0.000 1.285 485 W CB -0.390 28.650 29.460 -0.700 0.000 1.133 485 W HN 0.241 nan 8.180 nan 0.000 0.521 486 R N -0.541 120.245 120.500 0.476 0.000 2.091 486 R HA -0.260 4.080 4.340 0.000 0.000 0.238 486 R C 2.160 178.707 176.300 0.412 0.000 1.136 486 R CA 2.020 58.431 56.100 0.518 0.000 0.959 486 R CB -0.978 29.601 30.300 0.465 0.000 0.856 486 R HN 0.256 nan 8.270 nan 0.000 0.437 487 Y N 0.130 120.614 120.300 0.307 0.000 2.053 487 Y HA -0.329 4.221 4.550 0.000 0.000 0.277 487 Y C 1.809 177.923 175.900 0.356 0.000 1.159 487 Y CA 2.227 60.551 58.100 0.373 0.000 1.125 487 Y CB -0.580 38.088 38.460 0.347 0.000 0.969 487 Y HN 0.025 nan 8.280 nan 0.000 0.492 488 F N 0.557 120.775 119.950 0.447 0.000 2.085 488 F HA -0.342 4.186 4.527 0.000 0.000 0.299 488 F C 2.413 178.350 175.800 0.229 0.000 1.096 488 F CA 2.321 60.526 58.000 0.342 0.000 1.227 488 F CB -0.733 38.456 39.000 0.316 0.000 0.983 488 F HN 0.247 nan 8.300 nan 0.000 0.482 489 D N -1.064 119.586 120.400 0.417 0.000 2.144 489 D HA -0.126 4.515 4.640 0.000 0.000 0.200 489 D C 1.961 178.277 176.300 0.027 0.000 0.978 489 D CA 1.840 55.989 54.000 0.248 0.000 0.833 489 D CB -0.159 40.823 40.800 0.303 0.000 0.961 489 D HN 0.187 nan 8.370 nan 0.000 0.470 490 T N -1.394 113.125 114.554 -0.058 0.000 2.732 490 T HA -0.079 4.271 4.350 0.000 0.000 0.261 490 T C 1.284 175.678 174.700 -0.510 0.000 1.040 490 T CA 1.241 63.113 62.100 -0.381 0.000 1.145 490 T CB -0.383 68.099 68.868 -0.643 0.000 0.866 490 T HN 0.275 nan 8.240 nan 0.000 0.427 491 Y N -0.325 119.841 120.300 -0.223 0.000 2.535 491 Y HA 0.370 4.920 4.550 0.000 0.000 0.266 491 Y C 1.401 177.231 175.900 -0.116 0.000 1.088 491 Y CA -0.149 57.809 58.100 -0.237 0.000 1.285 491 Y CB 0.516 38.693 38.460 -0.471 0.000 1.166 491 Y HN 0.006 nan 8.280 nan 0.000 0.525 492 L N 0.498 121.772 121.223 0.086 0.000 2.872 492 L HA 0.243 4.583 4.340 0.000 0.000 0.245 492 L C 1.346 178.320 176.870 0.173 0.000 1.211 492 L CA 0.428 55.330 54.840 0.104 0.000 1.013 492 L CB -0.608 41.459 42.059 0.012 0.000 1.326 492 L HN 0.282 nan 8.230 nan 0.000 0.525 493 R N 0.331 120.920 120.500 0.148 0.000 2.105 493 R HA -0.153 4.187 4.340 0.000 0.000 0.239 493 R C 1.515 177.967 176.300 0.252 0.000 1.135 493 R CA 1.284 57.517 56.100 0.221 0.000 0.967 493 R CB -0.003 30.345 30.300 0.079 0.000 0.861 493 R HN 0.382 nan 8.270 nan 0.000 0.442 494 N N 0.533 119.353 118.700 0.200 0.000 2.381 494 N HA -0.069 4.671 4.740 0.000 0.000 0.182 494 N C 1.420 177.027 175.510 0.162 0.000 1.025 494 N CA 1.124 54.312 53.050 0.231 0.000 0.888 494 N CB -0.129 38.484 38.487 0.209 0.000 0.965 494 N HN 0.238 nan 8.380 nan 0.000 0.438 495 A N 0.499 123.404 122.820 0.141 0.000 1.898 495 A HA -0.009 4.311 4.320 0.000 0.000 0.216 495 A C 2.072 179.732 177.584 0.128 0.000 1.181 495 A CA 0.867 52.971 52.037 0.111 0.000 0.620 495 A CB -0.492 18.574 19.000 0.109 0.000 0.819 495 A HN 0.240 nan 8.150 nan 0.000 0.442 496 L N -1.059 120.279 121.223 0.191 0.000 2.270 496 L HA 0.009 4.349 4.340 0.000 0.000 0.210 496 L C 1.103 178.038 176.870 0.107 0.000 1.104 496 L CA 0.751 55.703 54.840 0.187 0.000 0.804 496 L CB -0.276 41.939 42.059 0.261 0.000 0.937 496 L HN 0.165 nan 8.230 nan 0.000 0.450 497 D N 0.146 120.604 120.400 0.097 0.000 2.349 497 D HA 0.110 4.750 4.640 0.000 0.000 0.214 497 D C 1.574 177.710 176.300 -0.274 0.000 1.063 497 D CA 0.862 54.846 54.000 -0.027 0.000 0.847 497 D CB 0.723 41.608 40.800 0.143 0.000 0.933 497 D HN 0.295 nan 8.370 nan 0.000 0.513 498 G N 0.793 109.503 108.800 -0.150 0.000 2.168 498 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 498 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 498 G C -0.006 174.757 174.900 -0.228 0.000 0.997 498 G CA 0.211 45.198 45.100 -0.189 0.000 0.708 498 G HN 0.253 nan 8.290 nan 0.000 0.520 499 Y N 0.146 120.467 120.300 0.035 0.000 2.334 499 Y HA 0.535 5.085 4.550 0.000 0.000 0.325 499 Y C -1.649 174.262 175.900 0.019 0.000 1.308 499 Y CA -2.474 55.642 58.100 0.027 0.000 1.389 499 Y CB 0.480 38.962 38.460 0.036 0.000 1.328 499 Y HN -0.035 nan 8.280 nan 0.000 0.532 500 P HA 0.153 nan 4.420 nan 0.000 0.271 500 P C -1.282 176.065 177.300 0.079 0.000 1.216 500 P CA -0.052 63.109 63.100 0.100 0.000 0.776 500 P CB 0.636 32.381 31.700 0.076 0.000 0.881 501 V N 1.388 121.331 119.914 0.048 0.000 2.604 501 V HA 0.361 4.481 4.120 0.000 0.000 0.305 501 V C 0.391 176.496 176.094 0.018 0.000 1.043 501 V CA -0.705 61.614 62.300 0.032 0.000 0.888 501 V CB 1.812 33.648 31.823 0.021 0.000 0.995 501 V HN 0.515 nan 8.190 nan 0.000 0.429 502 S N 4.612 120.320 115.700 0.014 0.000 2.494 502 S HA 0.368 4.839 4.470 0.000 0.000 0.312 502 S C -0.300 174.307 174.600 0.011 0.000 1.121 502 S CA -0.417 57.789 58.200 0.011 0.000 1.068 502 S CB -0.739 62.464 63.200 0.005 0.000 1.141 502 S HN 0.438 nan 8.310 nan 0.000 0.527 503 I N 4.824 125.402 120.570 0.014 0.000 2.416 503 I HA 0.274 4.444 4.170 0.000 0.000 0.288 503 I C 0.507 176.662 176.117 0.065 0.000 1.051 503 I CA -0.235 61.077 61.300 0.019 0.000 1.375 503 I CB 1.010 39.007 38.000 -0.004 0.000 1.407 503 I HN 0.536 nan 8.210 nan 0.000 0.516 504 D N 6.656 127.121 120.400 0.109 0.000 2.210 504 D HA 0.382 5.022 4.640 0.000 0.000 0.249 504 D C -0.318 176.185 176.300 0.338 0.000 1.078 504 D CA -0.355 53.767 54.000 0.203 0.000 0.875 504 D CB 0.854 41.772 40.800 0.196 0.000 1.175 504 D HN 0.335 nan 8.370 nan 0.000 0.440 505 R N 2.799 123.502 120.500 0.338 0.000 2.637 505 R HA 0.297 4.637 4.340 0.000 0.000 0.291 505 R C 1.278 177.649 176.300 0.118 0.000 0.963 505 R CA -0.815 55.413 56.100 0.213 0.000 0.901 505 R CB 1.983 32.344 30.300 0.101 0.000 1.160 505 R HN 0.323 nan 8.270 nan 0.000 0.457 506 K N 0.824 120.965 120.400 -0.431 0.000 1.991 506 K HA -0.210 4.110 4.320 0.000 0.000 0.212 506 K C 1.346 177.720 176.600 -0.378 0.000 1.049 506 K CA 1.863 57.584 56.287 -0.944 0.000 0.932 506 K CB -0.016 31.841 32.500 -1.072 0.000 0.717 506 K HN 0.564 nan 8.250 nan 0.000 0.441 507 H N -0.147 118.831 119.070 -0.153 0.000 2.431 507 H HA 0.058 4.614 4.556 0.000 0.000 0.295 507 H C 0.286 175.613 175.328 -0.002 0.000 1.038 507 H CA 0.548 56.558 56.048 -0.062 0.000 1.360 507 H CB 0.480 30.208 29.762 -0.057 0.000 1.433 507 H HN 0.031 nan 8.280 nan 0.000 0.536 508 K N 0.528 121.009 120.400 0.135 0.000 2.240 508 K HA 0.586 4.906 4.320 0.000 0.000 0.237 508 K C -0.234 176.432 176.600 0.110 0.000 1.027 508 K CA -0.684 55.667 56.287 0.108 0.000 0.937 508 K CB 1.190 33.744 32.500 0.090 0.000 1.171 508 K HN 0.008 nan 8.250 nan 0.000 0.479 509 A N 0.564 123.437 122.820 0.089 0.000 2.332 509 A HA 0.476 4.796 4.320 0.000 0.000 0.258 509 A C 0.017 177.656 177.584 0.092 0.000 1.087 509 A CA -0.254 51.836 52.037 0.087 0.000 0.802 509 A CB 0.104 19.140 19.000 0.060 0.000 1.042 509 A HN 0.758 nan 8.150 nan 0.000 0.489 510 A N 0.023 122.897 122.820 0.091 0.000 2.466 510 A HA 0.486 4.806 4.320 0.000 0.000 0.238 510 A C 0.372 177.988 177.584 0.053 0.000 1.074 510 A CA 0.419 52.505 52.037 0.081 0.000 0.774 510 A CB -0.376 18.663 19.000 0.064 0.000 1.015 510 A HN 2.016 nan 8.150 nan 0.000 0.498 511 V N -0.174 119.768 119.914 0.046 0.000 2.715 511 V HA 0.561 4.681 4.120 0.000 0.000 0.310 511 V C -0.344 175.762 176.094 0.021 0.000 1.054 511 V CA -0.875 61.443 62.300 0.029 0.000 0.928 511 V CB 1.570 33.407 31.823 0.024 0.000 1.007 511 V HN 0.831 nan 8.190 nan 0.000 0.437 512 Q N 2.884 122.694 119.800 0.016 0.000 2.398 512 Q HA 0.632 4.972 4.340 0.000 0.000 0.251 512 Q C -1.016 174.989 176.000 0.009 0.000 0.999 512 Q CA -0.147 55.665 55.803 0.014 0.000 0.874 512 Q CB 2.109 30.856 28.738 0.016 0.000 1.215 512 Q HN 0.840 nan 8.270 nan 0.000 0.470 513 I N 1.398 121.971 120.570 0.005 0.000 3.002 513 I HA 0.378 4.548 4.170 0.000 0.000 0.310 513 I C -0.917 175.197 176.117 -0.005 0.000 1.087 513 I CA -1.003 60.293 61.300 -0.006 0.000 1.017 513 I CB 2.139 40.128 38.000 -0.018 0.000 1.226 513 I HN 0.321 nan 8.210 nan 0.000 0.443 514 K N 4.360 124.749 120.400 -0.018 0.000 2.276 514 K HA 0.582 4.903 4.320 0.000 0.000 0.283 514 K C -0.508 176.065 176.600 -0.045 0.000 1.044 514 K CA -0.316 55.956 56.287 -0.025 0.000 0.944 514 K CB 1.203 33.679 32.500 -0.040 0.000 1.012 514 K HN 0.629 nan 8.250 nan 0.000 0.472 515 A N 5.966 128.764 122.820 -0.036 0.000 2.440 515 A HA 0.303 4.623 4.320 0.000 0.000 0.251 515 A C -2.138 175.395 177.584 -0.086 0.000 1.089 515 A CA -1.228 50.779 52.037 -0.050 0.000 0.779 515 A CB -0.299 18.689 19.000 -0.021 0.000 1.022 515 A HN 0.685 nan 8.150 nan 0.000 0.492 516 P HA 0.268 nan 4.420 nan 0.000 0.274 516 P C -2.722 174.436 177.300 -0.236 0.000 1.256 516 P CA -1.566 61.423 63.100 -0.185 0.000 0.795 516 P CB -0.698 30.894 31.700 -0.179 0.000 1.038 517 P HA 0.015 nan 4.420 nan 0.000 0.263 517 P C -0.587 176.572 177.300 -0.236 0.000 1.168 517 P CA 1.098 63.692 63.100 -0.844 0.000 0.759 517 P CB 0.093 30.650 31.700 -1.905 0.000 0.782 518 L N 3.566 124.965 121.223 0.294 0.000 2.362 518 L HA 0.462 4.802 4.340 0.000 0.000 0.275 518 L C 0.032 177.348 176.870 0.743 0.000 0.998 518 L CA -0.737 54.412 54.840 0.514 0.000 0.820 518 L CB 1.348 43.638 42.059 0.384 0.000 1.270 518 L HN 0.177 nan 8.230 nan 0.000 0.415 519 L N 3.474 125.005 121.223 0.513 0.000 2.344 519 L HA 0.758 5.098 4.340 0.000 0.000 0.272 519 L C -0.685 176.306 176.870 0.203 0.000 1.035 519 L CA -0.952 54.064 54.840 0.293 0.000 0.807 519 L CB 2.185 44.330 42.059 0.143 0.000 1.237 519 L HN 0.278 nan 8.230 nan 0.000 0.442 520 V N -0.193 119.827 119.914 0.177 0.000 2.808 520 V HA 0.501 4.621 4.120 0.000 0.000 0.308 520 V C -0.198 175.968 176.094 0.119 0.000 1.099 520 V CA -0.693 61.636 62.300 0.049 0.000 0.920 520 V CB 2.177 33.912 31.823 -0.147 0.000 1.014 520 V HN 0.886 nan 8.190 nan 0.000 0.425 521 T N -0.017 114.556 114.554 0.031 0.000 2.918 521 T HA 0.874 5.224 4.350 0.000 0.000 0.286 521 T C -0.358 174.357 174.700 0.025 0.000 1.026 521 T CA -0.804 61.325 62.100 0.050 0.000 1.031 521 T CB 1.876 70.745 68.868 0.000 0.000 1.046 521 T HN 0.966 nan 8.240 nan 0.000 0.479 522 S N -0.046 115.700 115.700 0.077 0.000 2.580 522 S HA 0.297 4.767 4.470 0.000 0.000 0.281 522 S C -0.117 174.540 174.600 0.094 0.000 1.129 522 S CA -0.846 57.414 58.200 0.101 0.000 0.862 522 S CB 0.861 64.240 63.200 0.299 0.000 1.090 522 S HN 0.827 nan 8.310 nan 0.000 0.451 523 N N 1.341 120.083 118.700 0.070 0.000 2.515 523 N HA 0.136 4.876 4.740 0.000 0.000 0.185 523 N C -0.247 175.294 175.510 0.051 0.000 1.109 523 N CA 0.537 53.621 53.050 0.056 0.000 0.903 523 N CB 0.044 38.560 38.487 0.048 0.000 0.969 523 N HN 0.413 nan 8.380 nan 0.000 0.450 524 I N 0.687 121.300 120.570 0.071 0.000 2.336 524 I HA 0.039 4.210 4.170 0.000 0.000 0.292 524 I C -0.223 175.854 176.117 -0.066 0.000 0.991 524 I CA -0.508 60.793 61.300 0.001 0.000 1.227 524 I CB 1.290 39.236 38.000 -0.090 0.000 1.366 524 I HN -0.135 nan 8.210 nan 0.000 0.466 525 D N 5.694 126.043 120.400 -0.085 0.000 2.411 525 D HA 0.117 4.757 4.640 0.000 0.000 0.225 525 D C 1.085 177.257 176.300 -0.214 0.000 1.156 525 D CA -0.226 53.687 54.000 -0.146 0.000 0.874 525 D CB 1.295 42.047 40.800 -0.080 0.000 1.034 525 D HN 0.359 nan 8.370 nan 0.000 0.502 526 V N 2.276 121.915 119.914 -0.458 0.000 2.626 526 V HA -0.174 3.946 4.120 0.000 0.000 0.252 526 V C 1.964 178.010 176.094 -0.081 0.000 1.067 526 V CA 1.213 63.255 62.300 -0.428 0.000 1.081 526 V CB -0.667 30.570 31.823 -0.977 0.000 0.686 526 V HN 0.364 nan 8.190 nan 0.000 0.468 527 Q N 0.917 120.585 119.800 -0.220 0.000 2.230 527 Q HA 0.217 4.557 4.340 0.000 0.000 0.202 527 Q C 2.056 177.786 176.000 -0.451 0.000 0.963 527 Q CA 1.615 57.171 55.803 -0.411 0.000 0.866 527 Q CB -0.383 28.168 28.738 -0.313 0.000 0.931 527 Q HN 0.783 nan 8.270 nan 0.000 0.452 528 A N -0.734 121.970 122.820 -0.193 0.000 2.308 528 A HA 0.149 4.469 4.320 0.000 0.000 0.217 528 A C 0.023 177.601 177.584 -0.011 0.000 1.216 528 A CA -0.090 51.881 52.037 -0.111 0.000 0.864 528 A CB 0.246 19.202 19.000 -0.074 0.000 0.902 528 A HN 0.141 nan 8.150 nan 0.000 0.499 529 E N -0.531 119.721 120.200 0.086 0.000 2.171 529 E HA 0.412 4.762 4.350 0.000 0.000 0.271 529 E C -0.218 176.488 176.600 0.178 0.000 0.916 529 E CA -0.345 56.134 56.400 0.132 0.000 0.774 529 E CB 1.419 31.249 29.700 0.217 0.000 1.128 529 E HN 0.174 nan 8.360 nan 0.000 0.403 530 D N 2.073 122.499 120.400 0.044 0.000 2.123 530 D HA -0.116 4.524 4.640 0.000 0.000 0.200 530 D C 1.390 177.633 176.300 -0.095 0.000 0.976 530 D CA 1.050 55.061 54.000 0.019 0.000 0.831 530 D CB 0.236 41.028 40.800 -0.013 0.000 0.974 530 D HN 0.474 nan 8.370 nan 0.000 0.469 531 R N -0.457 119.896 120.500 -0.245 0.000 2.377 531 R HA -0.095 4.245 4.340 0.000 0.000 0.207 531 R C 0.337 176.402 176.300 -0.392 0.000 1.075 531 R CA 0.879 56.754 56.100 -0.375 0.000 1.035 531 R CB -0.535 29.454 30.300 -0.519 0.000 0.857 531 R HN 0.331 nan 8.270 nan 0.000 0.475 532 Y N 0.308 120.589 120.300 -0.032 0.000 2.699 532 Y HA 0.217 4.767 4.550 0.000 0.000 0.282 532 Y C 1.336 177.025 175.900 -0.352 0.000 1.058 532 Y CA -0.774 57.279 58.100 -0.078 0.000 1.194 532 Y CB 0.650 39.077 38.460 -0.054 0.000 1.193 532 Y HN -0.028 nan 8.280 nan 0.000 0.562 533 L N -0.412 120.632 121.223 -0.299 0.000 2.046 533 L HA -0.261 4.079 4.340 0.000 0.000 0.208 533 L C 2.258 178.888 176.870 -0.401 0.000 1.077 533 L CA 1.758 56.210 54.840 -0.646 0.000 0.747 533 L CB -0.219 41.699 42.059 -0.234 0.000 0.896 533 L HN 0.438 nan 8.230 nan 0.000 0.432 534 Y N 0.052 120.239 120.300 -0.189 0.000 2.207 534 Y HA -0.283 4.267 4.550 0.000 0.000 0.287 534 Y C 2.159 178.038 175.900 -0.035 0.000 1.156 534 Y CA 1.869 59.929 58.100 -0.066 0.000 1.182 534 Y CB -0.113 38.350 38.460 0.006 0.000 0.979 534 Y HN 0.162 nan 8.280 nan 0.000 0.521 535 L N -1.398 119.865 121.223 0.067 0.000 2.217 535 L HA -0.220 4.120 4.340 0.000 0.000 0.211 535 L C 2.208 179.098 176.870 0.034 0.000 1.107 535 L CA 1.208 56.090 54.840 0.069 0.000 0.783 535 L CB -0.817 41.278 42.059 0.060 0.000 0.919 535 L HN 0.369 nan 8.230 nan 0.000 0.442 536 H N -0.050 118.991 119.070 -0.048 0.000 2.321 536 H HA -0.183 4.373 4.556 0.000 0.000 0.295 536 H C 2.369 177.643 175.328 -0.090 0.000 1.102 536 H CA 1.522 57.522 56.048 -0.080 0.000 1.266 536 H CB -0.015 29.709 29.762 -0.063 0.000 1.363 536 H HN 0.419 nan 8.280 nan 0.000 0.492 537 S N 0.228 115.941 115.700 0.021 0.000 2.603 537 S HA 0.079 4.549 4.470 0.000 0.000 0.220 537 S C 1.612 176.187 174.600 -0.041 0.000 0.967 537 S CA 0.216 58.395 58.200 -0.035 0.000 0.920 537 S CB 0.294 63.446 63.200 -0.081 0.000 0.773 537 S HN 0.329 nan 8.310 nan 0.000 0.529 538 R N -0.115 120.372 120.500 -0.022 0.000 2.487 538 R HA 0.365 4.705 4.340 0.000 0.000 0.272 538 R C -0.927 175.415 176.300 0.070 0.000 0.928 538 R CA 0.086 56.198 56.100 0.019 0.000 1.077 538 R CB 1.268 31.582 30.300 0.024 0.000 1.265 538 R HN 0.246 nan 8.270 nan 0.000 0.537 539 V N 2.050 121.990 119.914 0.044 0.000 2.444 539 V HA 0.256 4.376 4.120 0.000 0.000 0.294 539 V C -0.542 175.549 176.094 -0.006 0.000 1.022 539 V CA -0.840 61.488 62.300 0.047 0.000 0.850 539 V CB 1.771 33.596 31.823 0.004 0.000 0.992 539 V HN 0.116 nan 8.190 nan 0.000 0.426 540 Q N 2.681 122.492 119.800 0.019 0.000 2.296 540 Q HA 0.476 4.816 4.340 0.000 0.000 0.257 540 Q C -0.325 175.597 176.000 -0.131 0.000 0.942 540 Q CA -0.311 55.454 55.803 -0.063 0.000 0.939 540 Q CB 1.607 30.351 28.738 0.010 0.000 1.198 540 Q HN 0.732 nan 8.270 nan 0.000 0.429 541 T N 2.383 116.766 114.554 -0.285 0.000 2.902 541 T HA 0.583 4.934 4.350 0.000 0.000 0.283 541 T C -0.673 173.711 174.700 -0.526 0.000 1.009 541 T CA -0.322 61.609 62.100 -0.282 0.000 1.051 541 T CB 0.490 69.225 68.868 -0.223 0.000 0.999 541 T HN 0.289 nan 8.240 nan 0.000 0.474 542 F N 2.247 122.031 119.950 -0.276 0.000 2.579 542 F HA 0.382 4.909 4.527 0.000 0.000 0.325 542 F C 0.332 176.139 175.800 0.011 0.000 1.162 542 F CA -1.241 56.683 58.000 -0.125 0.000 0.946 542 F CB 1.500 40.380 39.000 -0.199 0.000 1.211 542 F HN 0.213 nan 8.300 nan 0.000 0.447 543 R N 3.027 123.675 120.500 0.247 0.000 2.265 543 R HA 0.432 4.772 4.340 0.000 0.000 0.314 543 R C -1.476 175.124 176.300 0.500 0.000 1.053 543 R CA -0.390 55.854 56.100 0.240 0.000 0.931 543 R CB 0.513 30.867 30.300 0.090 0.000 1.024 543 R HN 0.276 nan 8.270 nan 0.000 0.457 544 F N 1.386 121.357 119.950 0.036 0.000 2.427 544 F HA 0.255 4.782 4.527 0.000 0.000 0.346 544 F C 1.167 176.927 175.800 -0.066 0.000 1.120 544 F CA -1.212 56.767 58.000 -0.034 0.000 1.033 544 F CB 1.756 40.770 39.000 0.022 0.000 1.126 544 F HN 0.523 nan 8.300 nan 0.000 0.462 545 E N 0.042 120.237 120.200 -0.009 0.000 2.474 545 E HA 0.122 4.472 4.350 0.000 0.000 0.215 545 E C -0.231 176.299 176.600 -0.117 0.000 0.867 545 E CA 0.416 56.785 56.400 -0.053 0.000 1.135 545 E CB 0.489 30.138 29.700 -0.086 0.000 1.147 545 E HN 0.409 nan 8.360 nan 0.000 0.534 546 Q N 0.892 120.533 119.800 -0.265 0.000 2.245 546 Q HA 0.425 4.765 4.340 0.000 0.000 0.256 546 Q C -2.388 173.559 176.000 -0.087 0.000 0.942 546 Q CA -2.602 53.005 55.803 -0.327 0.000 0.896 546 Q CB 0.765 28.936 28.738 -0.946 0.000 1.272 546 Q HN -0.022 nan 8.270 nan 0.000 0.442 547 P HA 0.134 nan 4.420 nan 0.000 0.272 547 P C -0.134 177.352 177.300 0.309 0.000 1.230 547 P CA -0.144 63.060 63.100 0.173 0.000 0.788 547 P CB 0.645 32.434 31.700 0.147 0.000 0.949 548 C N -0.693 118.760 119.300 0.256 0.000 3.642 548 C HA 0.191 4.651 4.460 0.000 0.000 0.305 548 C C 0.844 175.950 174.990 0.193 0.000 1.492 548 C CA 0.298 59.494 59.018 0.298 0.000 1.809 548 C CB -0.618 27.309 27.740 0.313 0.000 2.639 548 C HN 0.536 nan 8.230 nan 0.000 0.672 557 F N 0.900 120.801 119.950 -0.082 0.000 2.653 557 F HA 0.417 4.944 4.527 0.000 0.000 0.327 557 F C 0.008 175.704 175.800 -0.173 0.000 1.195 557 F CA -0.456 57.468 58.000 -0.127 0.000 0.993 557 F CB 2.138 41.076 39.000 -0.102 0.000 1.259 557 F HN -0.127 nan 8.300 nan 0.000 0.478 558 N N 4.439 123.124 118.700 -0.026 0.000 2.727 558 N HA 0.279 5.019 4.740 0.000 0.000 0.252 558 N C -1.041 174.412 175.510 -0.094 0.000 1.283 558 N CA -0.308 52.703 53.050 -0.065 0.000 0.782 558 N CB 0.673 39.129 38.487 -0.053 0.000 1.199 558 N HN 0.334 nan 8.380 nan 0.000 0.520 559 I N 2.070 122.552 120.570 -0.146 0.000 2.664 559 I HA -0.001 4.169 4.170 0.000 0.000 0.284 559 I C 1.535 177.613 176.117 -0.066 0.000 1.154 559 I CA 0.320 61.511 61.300 -0.181 0.000 1.402 559 I CB -0.782 37.054 38.000 -0.274 0.000 1.395 559 I HN 0.352 nan 8.210 nan 0.000 0.545 560 T N 1.486 116.005 114.554 -0.058 0.000 2.884 560 T HA 0.286 4.636 4.350 0.000 0.000 0.277 560 T C 0.844 175.627 174.700 0.137 0.000 0.976 560 T CA -0.635 61.473 62.100 0.013 0.000 0.956 560 T CB 1.617 70.483 68.868 -0.003 0.000 1.113 560 T HN 0.452 nan 8.240 nan 0.000 0.554 561 D N 0.344 120.835 120.400 0.152 0.000 2.149 561 D HA 0.071 4.711 4.640 0.000 0.000 0.201 561 D C 2.249 178.751 176.300 0.336 0.000 0.972 561 D CA 1.442 55.646 54.000 0.340 0.000 0.835 561 D CB -0.674 40.274 40.800 0.248 0.000 0.966 561 D HN 0.708 nan 8.370 nan 0.000 0.476 562 A N 0.725 123.659 122.820 0.191 0.000 2.066 562 A HA -0.133 4.187 4.320 0.000 0.000 0.218 562 A C 1.690 179.357 177.584 0.138 0.000 1.157 562 A CA 1.151 53.288 52.037 0.166 0.000 0.670 562 A CB -0.132 18.931 19.000 0.105 0.000 0.804 562 A HN 0.011 nan 8.150 nan 0.000 0.453 563 D N -0.909 119.532 120.400 0.067 0.000 2.097 563 D HA -0.152 4.488 4.640 0.000 0.000 0.197 563 D C 1.653 177.937 176.300 -0.027 0.000 0.984 563 D CA 1.039 55.019 54.000 -0.033 0.000 0.826 563 D CB -0.347 40.334 40.800 -0.199 0.000 0.973 563 D HN 0.742 nan 8.370 nan 0.000 0.460 564 W N 1.794 123.085 121.300 -0.014 0.000 2.388 564 W HA -0.038 4.622 4.660 0.000 0.000 0.294 564 W C 2.536 178.985 176.519 -0.117 0.000 1.212 564 W CA 0.426 57.660 57.345 -0.185 0.000 1.271 564 W CB -0.031 29.038 29.460 -0.652 0.000 1.126 564 W HN -0.085 nan 8.180 nan 0.000 0.535 565 K N 0.247 120.751 120.400 0.173 0.000 2.032 565 K HA -0.257 4.063 4.320 0.000 0.000 0.209 565 K C 2.277 179.097 176.600 0.366 0.000 1.048 565 K CA 1.922 58.425 56.287 0.360 0.000 0.927 565 K CB -0.637 32.102 32.500 0.398 0.000 0.712 565 K HN 0.035 nan 8.250 nan 0.000 0.441 566 S N -0.178 115.706 115.700 0.307 0.000 2.399 566 S HA -0.164 4.306 4.470 0.000 0.000 0.231 566 S C 1.741 176.535 174.600 0.323 0.000 1.022 566 S CA 1.053 59.425 58.200 0.288 0.000 0.983 566 S CB -0.471 62.910 63.200 0.301 0.000 0.803 566 S HN 0.464 nan 8.310 nan 0.000 0.480 567 F N 0.997 121.102 119.950 0.257 0.000 2.075 567 F HA -0.040 4.487 4.527 0.000 0.000 0.297 567 F C 1.655 177.539 175.800 0.141 0.000 1.113 567 F CA 1.834 59.962 58.000 0.214 0.000 1.218 567 F CB -0.505 38.590 39.000 0.158 0.000 0.984 567 F HN 0.269 nan 8.300 nan 0.000 0.472 568 F N -0.363 119.903 119.950 0.527 0.000 2.186 568 F HA -0.165 4.363 4.527 0.000 0.000 0.299 568 F C 2.305 178.350 175.800 0.409 0.000 1.090 568 F CA 1.264 59.555 58.000 0.485 0.000 1.307 568 F CB -0.848 38.505 39.000 0.589 0.000 1.019 568 F HN -0.190 nan 8.300 nan 0.000 0.489 569 V N -0.288 119.877 119.914 0.418 0.000 2.358 569 V HA -0.208 3.912 4.120 0.000 0.000 0.246 569 V C 2.564 178.695 176.094 0.061 0.000 1.047 569 V CA 1.539 63.954 62.300 0.192 0.000 1.035 569 V CB -0.381 31.501 31.823 0.099 0.000 0.658 569 V HN 0.196 nan 8.190 nan 0.000 0.452 570 R N -0.191 120.259 120.500 -0.084 0.000 2.073 570 R HA 0.063 4.403 4.340 0.000 0.000 0.229 570 R C 1.812 177.941 176.300 -0.284 0.000 1.120 570 R CA 1.202 57.114 56.100 -0.314 0.000 0.967 570 R CB -0.353 29.478 30.300 -0.782 0.000 0.862 570 R HN 0.430 nan 8.270 nan 0.000 0.436 571 L N -0.558 120.496 121.223 -0.283 0.000 2.667 571 L HA 0.088 4.428 4.340 0.000 0.000 0.232 571 L C 1.885 178.715 176.870 -0.066 0.000 1.138 571 L CA -0.411 54.250 54.840 -0.300 0.000 0.921 571 L CB -0.215 41.481 42.059 -0.605 0.000 1.180 571 L HN 0.265 nan 8.230 nan 0.000 0.487 572 W N 2.148 123.390 121.300 -0.097 0.000 2.290 572 W HA -0.272 4.388 4.660 0.000 0.000 0.323 572 W C 1.846 178.368 176.519 0.005 0.000 1.260 572 W CA 2.365 59.723 57.345 0.021 0.000 1.266 572 W CB -0.227 29.262 29.460 0.048 0.000 1.149 572 W HN 0.311 nan 8.180 nan 0.000 0.482 573 G N 0.274 109.177 108.800 0.173 0.000 2.418 573 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 573 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 573 G C 1.639 176.514 174.900 -0.040 0.000 1.158 573 G CA 0.962 46.098 45.100 0.060 0.000 0.771 573 G HN 0.291 nan 8.290 nan 0.000 0.545 574 R N -0.488 119.975 120.500 -0.063 0.000 2.189 574 R HA 0.186 4.526 4.340 0.000 0.000 0.218 574 R C 2.015 178.259 176.300 -0.092 0.000 1.074 574 R CA 0.310 56.362 56.100 -0.080 0.000 0.991 574 R CB -0.185 30.054 30.300 -0.102 0.000 0.883 574 R HN 0.325 nan 8.270 nan 0.000 0.457 575 L N 0.383 121.532 121.223 -0.124 0.000 2.592 575 L HA 0.050 4.390 4.340 0.000 0.000 0.227 575 L C 0.072 176.856 176.870 -0.142 0.000 1.127 575 L CA 0.032 54.800 54.840 -0.119 0.000 0.884 575 L CB 0.056 42.044 42.059 -0.117 0.000 1.065 575 L HN 0.123 nan 8.230 nan 0.000 0.457 576 D N 0.501 120.806 120.400 -0.158 0.000 2.870 576 D HA -0.222 4.418 4.640 0.000 0.000 0.228 576 D C -0.050 176.120 176.300 -0.217 0.000 1.147 576 D CA 0.610 54.526 54.000 -0.141 0.000 0.757 576 D CB -1.126 39.628 40.800 -0.077 0.000 1.091 576 D HN 0.178 nan 8.370 nan 0.000 0.429 577 L N 0.884 121.836 121.223 -0.452 0.000 2.395 577 L HA 0.368 4.709 4.340 0.000 0.000 0.268 577 L C 0.215 176.837 176.870 -0.415 0.000 1.223 577 L CA -0.112 54.355 54.840 -0.621 0.000 1.093 577 L CB 0.188 41.483 42.059 -1.272 0.000 1.349 577 L HN 0.146 nan 8.230 nan 0.000 0.427 578 I N 0.781 121.284 120.570 -0.111 0.000 2.722 578 I HA 0.544 4.714 4.170 0.000 0.000 0.292 578 I C -0.310 175.836 176.117 0.050 0.000 1.267 578 I CA -0.054 61.283 61.300 0.062 0.000 1.036 578 I CB 1.959 40.024 38.000 0.108 0.000 1.281 578 I HN 0.347 nan 8.210 nan 0.000 0.423 579 D N 0.000 120.450 120.400 0.083 0.000 6.856 579 D HA 0.000 4.640 4.640 0.000 0.000 0.175 579 D CA 0.000 54.035 54.000 0.059 0.000 0.868 579 D CB 0.000 40.838 40.800 0.063 0.000 0.688 579 D HN 0.000 nan 8.370 nan 0.000 0.683