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_E 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 EXXXXPFNIT 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 0.000 174.748 174.700 0.080 0.000 1.109 301 T CA 0.000 62.174 62.100 0.123 0.000 1.349 301 T CB 0.000 69.019 68.868 0.252 0.000 0.612 302 L N 2.395 123.648 121.223 0.049 0.000 2.862 302 L HA -0.036 4.304 4.340 0.000 0.000 0.297 302 L C 1.079 177.971 176.870 0.037 0.000 1.190 302 L CA 0.368 55.228 54.840 0.033 0.000 0.902 302 L CB 0.263 42.333 42.059 0.019 0.000 1.236 302 L HN 0.442 nan 8.230 nan 0.000 0.485 303 N N 1.685 120.407 118.700 0.036 0.000 2.184 303 N HA 0.072 4.812 4.740 0.000 0.000 0.206 303 N C 0.691 176.210 175.510 0.014 0.000 1.151 303 N CA 0.033 53.106 53.050 0.038 0.000 0.878 303 N CB 0.798 39.309 38.487 0.041 0.000 1.014 303 N HN 0.662 nan 8.380 nan 0.000 0.512 304 E N 0.100 120.305 120.200 0.008 0.000 3.172 304 E HA 0.311 4.661 4.350 0.000 0.000 0.339 304 E C -0.201 176.397 176.600 -0.003 0.000 0.677 304 E CA -0.009 56.389 56.400 -0.003 0.000 1.512 304 E CB 0.620 30.319 29.700 -0.002 0.000 2.231 304 E HN -0.082 nan 8.360 nan 0.000 0.534 311 F N 3.922 123.896 119.950 0.041 0.000 2.533 311 F HA 0.184 4.711 4.527 0.000 0.000 0.378 311 F C 0.039 175.860 175.800 0.036 0.000 1.070 311 F CA 0.283 58.313 58.000 0.050 0.000 1.172 311 F CB 0.444 39.477 39.000 0.054 0.000 1.085 311 F HN 0.542 nan 8.300 nan 0.000 0.552 312 D N 5.401 125.412 120.400 -0.648 0.000 2.233 312 D HA 0.095 4.735 4.640 0.000 0.000 0.240 312 D C 0.570 176.286 176.300 -0.973 0.000 1.074 312 D CA -0.391 53.270 54.000 -0.565 0.000 0.838 312 D CB 0.628 41.272 40.800 -0.261 0.000 1.124 312 D HN 0.456 nan 8.370 nan 0.000 0.475 313 F N 3.611 123.078 119.950 -0.804 0.000 2.186 313 F HA 0.118 4.645 4.527 0.000 0.000 0.299 313 F C 1.971 177.610 175.800 -0.269 0.000 1.090 313 F CA 1.728 59.410 58.000 -0.529 0.000 1.307 313 F CB -0.400 38.497 39.000 -0.171 0.000 1.019 313 F HN 0.527 nan 8.300 nan 0.000 0.489 314 G N -0.069 108.626 108.800 -0.175 0.000 2.586 314 G HA2 -0.412 3.548 3.960 0.000 0.000 0.218 314 G HA3 -0.412 3.548 3.960 0.000 0.000 0.218 314 G C 1.659 176.436 174.900 -0.206 0.000 1.216 314 G CA 2.275 47.276 45.100 -0.165 0.000 0.786 314 G HN 0.437 nan 8.290 nan 0.000 0.583 315 T N -0.345 114.102 114.554 -0.178 0.000 2.685 315 T HA -0.312 4.038 4.350 0.000 0.000 0.268 315 T C 2.307 176.977 174.700 -0.051 0.000 1.034 315 T CA 1.979 64.025 62.100 -0.091 0.000 1.149 315 T CB -0.335 68.489 68.868 -0.073 0.000 0.860 315 T HN 0.317 nan 8.240 nan 0.000 0.449 316 M N 1.074 120.552 119.600 -0.202 0.000 2.067 316 M HA -0.074 4.406 4.480 0.000 0.000 0.260 316 M C 2.287 178.457 176.300 -0.216 0.000 1.069 316 M CA 1.610 56.714 55.300 -0.327 0.000 1.117 316 M CB -0.446 31.846 32.600 -0.514 0.000 1.334 316 M HN 0.157 nan 8.290 nan 0.000 0.407 317 V N 0.802 120.487 119.914 -0.382 0.000 2.282 317 V HA -0.327 3.793 4.120 0.000 0.000 0.249 317 V C 2.423 178.514 176.094 -0.005 0.000 1.057 317 V CA 2.352 64.504 62.300 -0.247 0.000 1.032 317 V CB -1.175 30.439 31.823 -0.348 0.000 0.645 317 V HN 0.604 nan 8.190 nan 0.000 0.447 318 Q N -0.449 119.343 119.800 -0.013 0.000 2.029 318 Q HA -0.306 4.035 4.340 0.000 0.000 0.209 318 Q C 1.908 177.978 176.000 0.116 0.000 0.999 318 Q CA 2.927 58.762 55.803 0.054 0.000 0.857 318 Q CB -0.752 28.001 28.738 0.026 0.000 0.926 318 Q HN 0.752 nan 8.270 nan 0.000 0.415 319 W N 0.118 121.363 121.300 -0.092 0.000 2.338 319 W HA -0.229 4.431 4.660 0.000 0.000 0.304 319 W C 2.024 178.383 176.519 -0.267 0.000 1.212 319 W CA 2.612 59.849 57.345 -0.179 0.000 1.264 319 W CB -0.614 28.824 29.460 -0.037 0.000 1.142 319 W HN 0.235 nan 8.180 nan 0.000 0.512 320 A N -0.492 122.380 122.820 0.087 0.000 1.877 320 A HA -0.235 4.085 4.320 0.000 0.000 0.216 320 A C 1.881 179.361 177.584 -0.172 0.000 1.186 320 A CA 1.653 53.634 52.037 -0.093 0.000 0.620 320 A CB -1.657 17.459 19.000 0.193 0.000 0.822 320 A HN 0.637 nan 8.150 nan 0.000 0.443 321 Y N 1.234 121.456 120.300 -0.131 0.000 2.097 321 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 321 Y C 2.027 177.823 175.900 -0.175 0.000 1.152 321 Y CA 2.176 60.214 58.100 -0.104 0.000 1.136 321 Y CB -0.248 38.181 38.460 -0.052 0.000 0.975 321 Y HN 0.363 nan 8.280 nan 0.000 0.498 322 D N -0.540 119.738 120.400 -0.203 0.000 2.157 322 D HA -0.259 4.381 4.640 0.000 0.000 0.191 322 D C 1.613 177.725 176.300 -0.314 0.000 1.004 322 D CA 2.260 56.116 54.000 -0.239 0.000 0.854 322 D CB -0.727 40.031 40.800 -0.069 0.000 0.936 322 D HN 0.649 nan 8.370 nan 0.000 0.446 323 H N 0.319 118.945 119.070 -0.740 0.000 2.539 323 H HA 0.103 4.659 4.556 0.000 0.000 0.267 323 H C 0.197 174.933 175.328 -0.987 0.000 0.982 323 H CA -0.176 55.252 56.048 -1.032 0.000 1.146 323 H CB 0.409 29.117 29.762 -1.758 0.000 1.382 323 H HN -0.060 nan 8.280 nan 0.000 0.577 324 K N 0.133 120.210 120.400 -0.540 0.000 3.035 324 K HA -0.243 4.077 4.320 0.000 0.000 0.262 324 K C -1.082 175.428 176.600 -0.150 0.000 1.024 324 K CA 0.745 56.830 56.287 -0.336 0.000 0.748 324 K CB -2.551 29.781 32.500 -0.280 0.000 1.247 324 K HN 0.591 nan 8.250 nan 0.000 0.482 325 Y N -0.259 119.970 120.300 -0.118 0.000 2.383 325 Y HA 0.319 4.869 4.550 0.000 0.000 0.344 325 Y C 1.375 177.271 175.900 -0.007 0.000 0.986 325 Y CA -0.377 57.686 58.100 -0.062 0.000 1.175 325 Y CB 1.196 39.603 38.460 -0.089 0.000 1.152 325 Y HN 0.217 nan 8.280 nan 0.000 0.511 326 A N 2.398 125.317 122.820 0.165 0.000 2.469 326 A HA 0.116 4.436 4.320 0.000 0.000 0.245 326 A C 0.214 177.849 177.584 0.085 0.000 1.221 326 A CA -0.059 52.041 52.037 0.105 0.000 0.946 326 A CB 0.442 19.485 19.000 0.072 0.000 1.049 326 A HN 0.609 nan 8.150 nan 0.000 0.529 327 E N 0.701 120.957 120.200 0.094 0.000 2.191 327 E HA 0.235 4.585 4.350 0.000 0.000 0.263 327 E C -0.099 176.543 176.600 0.069 0.000 0.881 327 E CA -0.247 56.191 56.400 0.064 0.000 0.757 327 E CB 0.996 30.725 29.700 0.049 0.000 1.147 327 E HN 0.444 nan 8.360 nan 0.000 0.414 328 E N 1.557 121.796 120.200 0.065 0.000 2.065 328 E HA -0.261 4.089 4.350 0.000 0.000 0.201 328 E C 1.728 178.381 176.600 0.089 0.000 1.016 328 E CA 2.093 58.541 56.400 0.081 0.000 0.818 328 E CB -0.013 29.728 29.700 0.067 0.000 0.749 328 E HN 0.590 nan 8.360 nan 0.000 0.453 329 S N 1.233 116.973 115.700 0.068 0.000 2.370 329 S HA -0.257 4.213 4.470 0.000 0.000 0.226 329 S C 1.991 176.651 174.600 0.100 0.000 1.033 329 S CA 1.593 59.835 58.200 0.071 0.000 1.011 329 S CB -0.235 62.984 63.200 0.032 0.000 0.852 329 S HN 0.140 nan 8.310 nan 0.000 0.457 330 K N 1.202 121.638 120.400 0.060 0.000 1.985 330 K HA -0.022 4.298 4.320 0.000 0.000 0.210 330 K C 2.151 178.773 176.600 0.036 0.000 1.047 330 K CA 1.769 58.062 56.287 0.010 0.000 0.932 330 K CB -0.532 31.902 32.500 -0.111 0.000 0.716 330 K HN 0.467 nan 8.250 nan 0.000 0.439 331 I N 1.099 121.727 120.570 0.097 0.000 2.113 331 I HA -0.387 3.783 4.170 0.000 0.000 0.242 331 I C 2.507 178.737 176.117 0.188 0.000 1.057 331 I CA 1.611 63.060 61.300 0.248 0.000 1.314 331 I CB -0.549 37.580 38.000 0.215 0.000 1.022 331 I HN 0.359 nan 8.210 nan 0.000 0.408 332 A N 0.033 122.943 122.820 0.149 0.000 1.865 332 A HA -0.295 4.025 4.320 0.000 0.000 0.217 332 A C 2.320 180.021 177.584 0.196 0.000 1.191 332 A CA 1.988 54.123 52.037 0.163 0.000 0.623 332 A CB -1.170 17.955 19.000 0.208 0.000 0.826 332 A HN 0.541 nan 8.150 nan 0.000 0.444 333 Y N 0.478 120.824 120.300 0.076 0.000 2.163 333 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 333 Y C 2.276 178.224 175.900 0.080 0.000 1.136 333 Y CA 2.188 60.327 58.100 0.065 0.000 1.147 333 Y CB -0.400 38.080 38.460 0.033 0.000 0.987 333 Y HN 0.341 nan 8.280 nan 0.000 0.509 334 E N -0.831 119.353 120.200 -0.027 0.000 2.150 334 E HA -0.198 4.152 4.350 0.000 0.000 0.193 334 E C 1.956 178.641 176.600 0.142 0.000 0.985 334 E CA 1.199 57.618 56.400 0.031 0.000 0.814 334 E CB -0.727 29.074 29.700 0.168 0.000 0.752 334 E HN 0.621 nan 8.360 nan 0.000 0.466 335 Y N -0.056 120.097 120.300 -0.246 0.000 2.337 335 Y HA 0.031 4.581 4.550 0.000 0.000 0.293 335 Y C 2.023 177.652 175.900 -0.452 0.000 1.123 335 Y CA 1.146 58.770 58.100 -0.795 0.000 1.201 335 Y CB -0.379 37.406 38.460 -1.125 0.000 1.011 335 Y HN 0.078 nan 8.280 nan 0.000 0.545 336 A N -0.197 122.528 122.820 -0.159 0.000 1.933 336 A HA -0.144 4.176 4.320 0.000 0.000 0.218 336 A C 2.170 179.669 177.584 -0.142 0.000 1.175 336 A CA 1.715 53.710 52.037 -0.070 0.000 0.628 336 A CB -0.990 18.056 19.000 0.077 0.000 0.814 336 A HN 0.497 nan 8.150 nan 0.000 0.444 337 L N -0.750 120.352 121.223 -0.203 0.000 2.027 337 L HA -0.126 4.214 4.340 0.000 0.000 0.206 337 L C 3.025 179.810 176.870 -0.142 0.000 1.074 337 L CA 1.020 55.758 54.840 -0.171 0.000 0.745 337 L CB -0.605 41.322 42.059 -0.221 0.000 0.898 337 L HN 0.370 nan 8.230 nan 0.000 0.433 338 A N 0.354 123.063 122.820 -0.185 0.000 2.032 338 A HA -0.243 4.077 4.320 0.000 0.000 0.221 338 A C 2.462 179.887 177.584 -0.266 0.000 1.165 338 A CA 1.728 53.636 52.037 -0.216 0.000 0.645 338 A CB -0.773 17.992 19.000 -0.391 0.000 0.807 338 A HN 0.424 nan 8.150 nan 0.000 0.453 339 A N -0.592 122.052 122.820 -0.294 0.000 2.186 339 A HA 0.142 4.462 4.320 0.000 0.000 0.219 339 A C 2.220 179.734 177.584 -0.115 0.000 1.159 339 A CA 1.615 53.523 52.037 -0.215 0.000 0.680 339 A CB -1.142 17.770 19.000 -0.147 0.000 0.787 339 A HN 0.740 nan 8.150 nan 0.000 0.467 340 G N -0.243 108.503 108.800 -0.091 0.000 2.432 340 G HA2 -0.035 3.925 3.960 0.000 0.000 0.219 340 G HA3 -0.035 3.925 3.960 0.000 0.000 0.219 340 G C 1.064 175.937 174.900 -0.045 0.000 1.135 340 G CA 1.404 46.473 45.100 -0.052 0.000 0.767 340 G HN 1.089 nan 8.290 nan 0.000 0.550 341 S N -0.859 114.806 115.700 -0.057 0.000 2.794 341 S HA 0.397 4.867 4.470 0.000 0.000 0.244 341 S C -1.083 173.485 174.600 -0.054 0.000 1.045 341 S CA -0.574 57.603 58.200 -0.039 0.000 1.114 341 S CB 0.864 64.054 63.200 -0.018 0.000 1.085 341 S HN 0.107 nan 8.310 nan 0.000 0.488 342 D N 1.385 121.732 120.400 -0.089 0.000 2.738 342 D HA 0.284 4.924 4.640 0.000 0.000 0.218 342 D C 0.941 177.181 176.300 -0.100 0.000 1.345 342 D CA -0.030 53.901 54.000 -0.116 0.000 0.943 342 D CB 2.063 42.724 40.800 -0.231 0.000 1.514 342 D HN 0.123 nan 8.370 nan 0.000 0.585 343 S N 3.528 119.200 115.700 -0.047 0.000 2.368 343 S HA -0.187 4.283 4.470 0.000 0.000 0.224 343 S C 1.581 176.195 174.600 0.023 0.000 1.029 343 S CA 1.352 59.546 58.200 -0.010 0.000 0.988 343 S CB -0.181 63.022 63.200 0.005 0.000 0.838 343 S HN 0.481 nan 8.310 nan 0.000 0.462 344 N N 2.148 120.863 118.700 0.026 0.000 2.188 344 N HA 0.092 4.832 4.740 0.000 0.000 0.184 344 N C 1.791 177.433 175.510 0.219 0.000 1.018 344 N CA 1.329 54.464 53.050 0.142 0.000 0.858 344 N CB -0.654 37.898 38.487 0.108 0.000 0.989 344 N HN 0.533 nan 8.380 nan 0.000 0.426 345 A N 0.420 123.139 122.820 -0.167 0.000 1.933 345 A HA -0.111 4.209 4.320 0.000 0.000 0.218 345 A C 2.219 179.768 177.584 -0.059 0.000 1.175 345 A CA 1.186 52.935 52.037 -0.479 0.000 0.628 345 A CB -0.578 17.759 19.000 -1.105 0.000 0.814 345 A HN 0.340 nan 8.150 nan 0.000 0.444 346 R N -0.574 119.906 120.500 -0.033 0.000 2.092 346 R HA -0.063 4.277 4.340 0.000 0.000 0.231 346 R C 2.286 178.639 176.300 0.089 0.000 1.119 346 R CA 1.248 57.362 56.100 0.022 0.000 0.970 346 R CB -0.312 29.988 30.300 -0.001 0.000 0.864 346 R HN 0.465 nan 8.270 nan 0.000 0.440 347 A N 0.252 123.165 122.820 0.155 0.000 1.930 347 A HA -0.164 4.156 4.320 0.000 0.000 0.217 347 A C 1.895 179.580 177.584 0.169 0.000 1.175 347 A CA 0.974 53.124 52.037 0.188 0.000 0.627 347 A CB -0.693 18.466 19.000 0.265 0.000 0.815 347 A HN 0.514 nan 8.150 nan 0.000 0.443 348 F N 1.060 121.038 119.950 0.048 0.000 2.065 348 F HA -0.219 4.309 4.527 0.000 0.000 0.298 348 F C 1.714 177.412 175.800 -0.171 0.000 1.112 348 F CA 2.121 59.952 58.000 -0.282 0.000 1.212 348 F CB -0.329 38.647 39.000 -0.041 0.000 0.975 348 F HN 0.145 nan 8.300 nan 0.000 0.476 349 L N -0.015 121.167 121.223 -0.068 0.000 2.362 349 L HA -0.056 4.284 4.340 0.000 0.000 0.219 349 L C 2.539 179.313 176.870 -0.159 0.000 1.134 349 L CA 0.739 55.481 54.840 -0.163 0.000 0.807 349 L CB -1.068 41.008 42.059 0.028 0.000 0.927 349 L HN 0.286 nan 8.230 nan 0.000 0.447 350 A N -0.710 122.045 122.820 -0.108 0.000 2.123 350 A HA 0.041 4.361 4.320 0.000 0.000 0.214 350 A C 1.181 178.700 177.584 -0.107 0.000 1.152 350 A CA 0.407 52.399 52.037 -0.075 0.000 0.728 350 A CB -0.515 18.475 19.000 -0.017 0.000 0.814 350 A HN 0.325 nan 8.150 nan 0.000 0.464 351 T N 0.598 115.037 114.554 -0.192 0.000 2.907 351 T HA 0.145 4.495 4.350 0.000 0.000 0.298 351 T C 0.754 175.332 174.700 -0.203 0.000 1.017 351 T CA -0.272 61.720 62.100 -0.181 0.000 1.118 351 T CB 0.917 69.641 68.868 -0.240 0.000 0.948 351 T HN 0.225 nan 8.240 nan 0.000 0.531 352 N N 1.258 119.877 118.700 -0.135 0.000 2.354 352 N HA -0.041 4.699 4.740 0.000 0.000 0.179 352 N C 1.215 176.618 175.510 -0.178 0.000 1.021 352 N CA 0.461 53.429 53.050 -0.136 0.000 0.887 352 N CB 0.052 38.485 38.487 -0.090 0.000 0.974 352 N HN 0.662 nan 8.380 nan 0.000 0.437 353 S N -0.112 115.458 115.700 -0.216 0.000 2.519 353 S HA 0.217 4.687 4.470 0.000 0.000 0.245 353 S C 1.048 175.366 174.600 -0.470 0.000 1.152 353 S CA -0.491 57.511 58.200 -0.331 0.000 1.175 353 S CB 0.212 63.186 63.200 -0.376 0.000 0.829 353 S HN 0.175 nan 8.310 nan 0.000 0.472 354 Q N 1.821 121.400 119.800 -0.368 0.000 2.030 354 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 354 Q C 2.479 178.406 176.000 -0.121 0.000 0.986 354 Q CA 1.678 57.236 55.803 -0.408 0.000 0.843 354 Q CB -0.582 27.801 28.738 -0.592 0.000 0.904 354 Q HN 0.786 nan 8.270 nan 0.000 0.420 355 A N 1.641 124.393 122.820 -0.115 0.000 1.917 355 A HA -0.261 4.059 4.320 0.000 0.000 0.219 355 A C 2.087 179.648 177.584 -0.038 0.000 1.182 355 A CA 1.711 53.727 52.037 -0.036 0.000 0.633 355 A CB -0.524 18.443 19.000 -0.055 0.000 0.819 355 A HN 0.181 nan 8.150 nan 0.000 0.448 356 K N -1.312 118.996 120.400 -0.154 0.000 2.057 356 K HA -0.188 4.132 4.320 0.000 0.000 0.206 356 K C 1.945 178.507 176.600 -0.064 0.000 1.050 356 K CA 1.516 57.702 56.287 -0.169 0.000 0.935 356 K CB -0.317 32.001 32.500 -0.305 0.000 0.715 356 K HN 0.661 nan 8.250 nan 0.000 0.439 357 H N 0.163 119.292 119.070 0.097 0.000 2.326 357 H HA -0.072 4.484 4.556 0.000 0.000 0.301 357 H C 2.351 177.900 175.328 0.369 0.000 1.081 357 H CA 1.253 57.468 56.048 0.279 0.000 1.334 357 H CB -0.526 29.459 29.762 0.372 0.000 1.385 357 H HN -0.042 nan 8.280 nan 0.000 0.504 358 V N 1.538 121.697 119.914 0.408 0.000 2.282 358 V HA -0.294 3.826 4.120 0.000 0.000 0.249 358 V C 2.639 178.852 176.094 0.199 0.000 1.057 358 V CA 2.152 64.618 62.300 0.276 0.000 1.032 358 V CB -0.481 31.491 31.823 0.248 0.000 0.645 358 V HN 0.348 nan 8.190 nan 0.000 0.447 359 K N 0.102 120.591 120.400 0.147 0.000 1.969 359 K HA -0.282 4.038 4.320 0.000 0.000 0.216 359 K C 1.935 178.612 176.600 0.128 0.000 1.048 359 K CA 2.431 58.776 56.287 0.095 0.000 0.948 359 K CB -0.481 32.042 32.500 0.039 0.000 0.726 359 K HN 0.414 nan 8.250 nan 0.000 0.442 360 D N 0.317 120.813 120.400 0.160 0.000 2.157 360 D HA -0.251 4.389 4.640 0.000 0.000 0.191 360 D C 1.985 178.538 176.300 0.421 0.000 1.004 360 D CA 1.437 55.571 54.000 0.223 0.000 0.854 360 D CB -0.590 40.257 40.800 0.078 0.000 0.936 360 D HN 0.355 nan 8.370 nan 0.000 0.446 361 C N 0.386 119.983 119.300 0.494 0.000 2.432 361 C HA -0.062 4.398 4.460 0.000 0.000 0.277 361 C C 2.846 177.908 174.990 0.119 0.000 1.249 361 C CA 1.457 60.624 59.018 0.249 0.000 1.725 361 C CB -1.224 26.594 27.740 0.130 0.000 2.028 361 C HN 0.370 nan 8.230 nan 0.000 0.477 362 A N -0.118 122.769 122.820 0.111 0.000 1.892 362 A HA -0.193 4.127 4.320 0.000 0.000 0.218 362 A C 2.288 179.861 177.584 -0.019 0.000 1.188 362 A CA 2.852 54.923 52.037 0.058 0.000 0.631 362 A CB -1.456 17.578 19.000 0.056 0.000 0.822 362 A HN 0.658 nan 8.150 nan 0.000 0.447 363 T N -0.643 113.880 114.554 -0.052 0.000 2.788 363 T HA -0.169 4.181 4.350 0.000 0.000 0.268 363 T C 1.897 176.363 174.700 -0.391 0.000 1.044 363 T CA 1.824 63.781 62.100 -0.239 0.000 1.139 363 T CB -0.265 68.498 68.868 -0.176 0.000 0.867 363 T HN 0.305 nan 8.240 nan 0.000 0.454 364 M N 0.913 120.430 119.600 -0.138 0.000 2.077 364 M HA 0.009 4.489 4.480 0.000 0.000 0.261 364 M C 2.295 178.448 176.300 -0.244 0.000 1.070 364 M CA 1.088 56.288 55.300 -0.167 0.000 1.125 364 M CB -0.884 31.728 32.600 0.020 0.000 1.339 364 M HN 0.065 nan 8.290 nan 0.000 0.409 365 V N -0.444 119.454 119.914 -0.026 0.000 2.358 365 V HA -0.256 3.864 4.120 0.000 0.000 0.246 365 V C 2.388 178.542 176.094 0.100 0.000 1.047 365 V CA 1.626 64.010 62.300 0.139 0.000 1.035 365 V CB -0.595 31.325 31.823 0.162 0.000 0.658 365 V HN 0.425 nan 8.190 nan 0.000 0.452 366 R N -1.119 119.375 120.500 -0.009 0.000 2.091 366 R HA -0.177 4.163 4.340 0.000 0.000 0.238 366 R C 2.357 178.673 176.300 0.027 0.000 1.136 366 R CA 1.591 57.684 56.100 -0.013 0.000 0.959 366 R CB -0.434 29.822 30.300 -0.074 0.000 0.856 366 R HN 0.566 nan 8.270 nan 0.000 0.437 367 H N -0.546 118.480 119.070 -0.073 0.000 2.319 367 H HA -0.153 4.403 4.556 0.000 0.000 0.299 367 H C 1.897 177.210 175.328 -0.024 0.000 1.092 367 H CA 1.585 57.564 56.048 -0.115 0.000 1.302 367 H CB -0.588 29.009 29.762 -0.275 0.000 1.373 367 H HN 0.363 nan 8.280 nan 0.000 0.497 368 Y N 0.397 120.799 120.300 0.170 0.000 2.133 368 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 368 Y C 2.863 178.843 175.900 0.134 0.000 1.134 368 Y CA 0.255 58.409 58.100 0.090 0.000 1.133 368 Y CB -0.283 38.175 38.460 -0.004 0.000 0.987 368 Y HN -0.006 nan 8.280 nan 0.000 0.502 369 L N -0.063 121.377 121.223 0.361 0.000 2.013 369 L HA -0.315 4.025 4.340 0.000 0.000 0.212 369 L C 2.647 179.621 176.870 0.173 0.000 1.073 369 L CA 1.578 56.571 54.840 0.254 0.000 0.753 369 L CB -0.650 41.514 42.059 0.175 0.000 0.890 369 L HN 0.221 nan 8.230 nan 0.000 0.432 370 R N 0.169 120.757 120.500 0.148 0.000 2.083 370 R HA -0.193 4.147 4.340 0.000 0.000 0.237 370 R C 2.205 178.564 176.300 0.099 0.000 1.137 370 R CA 1.731 57.895 56.100 0.107 0.000 0.951 370 R CB -0.225 30.137 30.300 0.102 0.000 0.851 370 R HN 0.389 nan 8.270 nan 0.000 0.434 371 A N 0.875 123.769 122.820 0.122 0.000 2.072 371 A HA -0.110 4.210 4.320 0.000 0.000 0.216 371 A C 1.801 179.442 177.584 0.095 0.000 1.156 371 A CA 1.106 53.200 52.037 0.095 0.000 0.701 371 A CB -0.238 18.820 19.000 0.096 0.000 0.816 371 A HN 0.685 nan 8.150 nan 0.000 0.458 372 E N -1.330 118.945 120.200 0.126 0.000 2.122 372 E HA -0.085 4.265 4.350 0.000 0.000 0.190 372 E C 1.657 178.328 176.600 0.118 0.000 0.977 372 E CA 1.303 57.772 56.400 0.114 0.000 0.820 372 E CB -0.763 29.019 29.700 0.137 0.000 0.770 372 E HN 0.235 nan 8.360 nan 0.000 0.462 373 T N 1.036 115.668 114.554 0.131 0.000 2.720 373 T HA -0.150 4.200 4.350 0.000 0.000 0.268 373 T C 1.835 176.563 174.700 0.046 0.000 1.037 373 T CA 1.672 63.861 62.100 0.149 0.000 1.144 373 T CB -0.139 68.814 68.868 0.141 0.000 0.864 373 T HN 0.203 nan 8.240 nan 0.000 0.444 374 Q N 0.414 120.228 119.800 0.023 0.000 2.123 374 Q HA 0.120 4.460 4.340 0.000 0.000 0.199 374 Q C 2.613 178.609 176.000 -0.006 0.000 0.966 374 Q CA 1.283 57.076 55.803 -0.018 0.000 0.845 374 Q CB -0.566 28.169 28.738 -0.006 0.000 0.907 374 Q HN 0.579 nan 8.270 nan 0.000 0.439 375 A N 0.731 123.567 122.820 0.027 0.000 1.968 375 A HA -0.014 4.306 4.320 0.000 0.000 0.217 375 A C 1.043 178.648 177.584 0.035 0.000 1.169 375 A CA 0.373 52.427 52.037 0.029 0.000 0.638 375 A CB -0.135 18.888 19.000 0.038 0.000 0.812 375 A HN 0.170 nan 8.150 nan 0.000 0.446 376 L N 1.641 122.902 121.223 0.062 0.000 2.380 376 L HA 0.199 4.539 4.340 0.000 0.000 0.273 376 L C 1.058 177.969 176.870 0.068 0.000 1.138 376 L CA 0.150 55.043 54.840 0.088 0.000 0.832 376 L CB 0.122 42.275 42.059 0.157 0.000 1.124 376 L HN 0.449 nan 8.230 nan 0.000 0.454 377 S N 2.439 118.180 115.700 0.068 0.000 2.576 377 S HA 0.001 4.471 4.470 0.000 0.000 0.272 377 S C 1.140 175.791 174.600 0.085 0.000 1.352 377 S CA -0.456 57.775 58.200 0.053 0.000 1.021 377 S CB 0.726 63.962 63.200 0.059 0.000 0.887 377 S HN 0.628 nan 8.310 nan 0.000 0.542 378 M N 2.326 121.950 119.600 0.040 0.000 2.082 378 M HA 0.047 4.527 4.480 0.000 0.000 0.258 378 M C -1.397 174.990 176.300 0.145 0.000 1.069 378 M CA 1.389 56.725 55.300 0.061 0.000 1.102 378 M CB -1.906 30.689 32.600 -0.009 0.000 1.336 378 M HN 0.549 nan 8.290 nan 0.000 0.404 379 P HA -0.076 nan 4.420 nan 0.000 0.214 379 P C 1.281 178.784 177.300 0.338 0.000 1.163 379 P CA 2.390 65.600 63.100 0.184 0.000 0.883 379 P CB -0.431 31.369 31.700 0.167 0.000 0.788 380 A N -1.505 121.463 122.820 0.245 0.000 1.940 380 A HA -0.258 4.062 4.320 0.000 0.000 0.219 380 A C 2.325 180.015 177.584 0.176 0.000 1.176 380 A CA 1.714 53.869 52.037 0.197 0.000 0.631 380 A CB -1.953 17.131 19.000 0.140 0.000 0.814 380 A HN 0.185 nan 8.150 nan 0.000 0.446 381 Y N -0.018 120.322 120.300 0.066 0.000 2.133 381 Y HA -0.161 4.389 4.550 0.000 0.000 0.287 381 Y C 2.035 177.939 175.900 0.008 0.000 1.134 381 Y CA 1.856 59.965 58.100 0.016 0.000 1.133 381 Y CB -0.314 38.140 38.460 -0.010 0.000 0.987 381 Y HN 0.242 nan 8.280 nan 0.000 0.502 382 I N 0.422 121.086 120.570 0.156 0.000 2.208 382 I HA -0.343 3.828 4.170 0.000 0.000 0.245 382 I C 2.532 178.706 176.117 0.095 0.000 1.097 382 I CA 1.699 63.042 61.300 0.072 0.000 1.363 382 I CB -0.408 37.705 38.000 0.189 0.000 1.051 382 I HN 0.151 nan 8.210 nan 0.000 0.413 383 K N 0.532 121.078 120.400 0.244 0.000 2.059 383 K HA -0.285 4.035 4.320 0.000 0.000 0.212 383 K C 2.147 178.727 176.600 -0.033 0.000 1.050 383 K CA 1.883 58.237 56.287 0.112 0.000 0.927 383 K CB -0.267 32.301 32.500 0.115 0.000 0.714 383 K HN 0.386 nan 8.250 nan 0.000 0.447 384 A N 1.050 123.805 122.820 -0.107 0.000 1.902 384 A HA -0.162 4.158 4.320 0.000 0.000 0.217 384 A C 1.925 179.340 177.584 -0.282 0.000 1.181 384 A CA 1.391 53.313 52.037 -0.191 0.000 0.623 384 A CB -0.379 18.481 19.000 -0.235 0.000 0.818 384 A HN 0.191 nan 8.150 nan 0.000 0.443 385 R N -0.697 119.538 120.500 -0.443 0.000 2.189 385 R HA -0.035 4.305 4.340 0.000 0.000 0.218 385 R C 2.045 178.067 176.300 -0.464 0.000 1.074 385 R CA 1.115 56.840 56.100 -0.624 0.000 0.991 385 R CB -1.545 28.134 30.300 -1.035 0.000 0.883 385 R HN 0.620 nan 8.270 nan 0.000 0.457 386 C N 0.610 119.822 119.300 -0.146 0.000 2.457 386 C HA -0.006 4.454 4.460 0.000 0.000 0.278 386 C C 2.651 177.672 174.990 0.051 0.000 1.309 386 C CA 0.410 59.506 59.018 0.131 0.000 1.735 386 C CB -0.502 27.355 27.740 0.195 0.000 1.992 386 C HN 0.447 nan 8.230 nan 0.000 0.493 387 K N 0.436 120.817 120.400 -0.033 0.000 2.148 387 K HA -0.018 4.302 4.320 0.000 0.000 0.204 387 K C 1.823 178.395 176.600 -0.047 0.000 1.050 387 K CA 1.028 57.291 56.287 -0.039 0.000 0.942 387 K CB -0.151 32.311 32.500 -0.063 0.000 0.724 387 K HN 0.433 nan 8.250 nan 0.000 0.446 388 L N 0.657 121.827 121.223 -0.088 0.000 2.313 388 L HA 0.049 4.389 4.340 0.000 0.000 0.214 388 L C 0.544 177.403 176.870 -0.019 0.000 1.119 388 L CA -0.042 54.748 54.840 -0.083 0.000 0.809 388 L CB -0.247 41.725 42.059 -0.146 0.000 0.933 388 L HN 0.139 nan 8.230 nan 0.000 0.449 389 A N 0.802 123.642 122.820 0.034 0.000 2.476 389 A HA 0.312 4.632 4.320 0.000 0.000 0.275 389 A C 0.653 178.296 177.584 0.099 0.000 1.133 389 A CA -0.051 52.066 52.037 0.133 0.000 0.797 389 A CB -0.306 18.877 19.000 0.305 0.000 1.081 389 A HN 0.364 nan 8.150 nan 0.000 0.510 390 T N 0.630 115.231 114.554 0.077 0.000 2.897 390 T HA 0.784 5.134 4.350 0.000 0.000 0.278 390 T C 0.710 175.445 174.700 0.058 0.000 0.981 390 T CA 0.089 62.220 62.100 0.052 0.000 0.973 390 T CB 1.101 69.985 68.868 0.028 0.000 1.092 390 T HN 2.467 nan 8.240 nan 0.000 0.543 391 G N 0.902 109.725 108.800 0.039 0.000 2.855 391 G HA2 0.089 4.049 3.960 0.000 0.000 0.352 391 G HA3 0.089 4.049 3.960 0.000 0.000 0.352 391 G C -0.981 173.946 174.900 0.045 0.000 1.415 391 G CA -0.091 45.029 45.100 0.034 0.000 0.871 391 G HN 1.344 nan 8.290 nan 0.000 0.543 392 E N -0.671 119.551 120.200 0.036 0.000 2.265 392 E HA 0.678 5.028 4.350 0.000 0.000 0.262 392 E C 0.506 177.125 176.600 0.032 0.000 0.889 392 E CA -0.251 56.175 56.400 0.044 0.000 0.789 392 E CB 1.230 30.953 29.700 0.039 0.000 1.221 392 E HN 1.116 nan 8.360 nan 0.000 0.414 393 G N 1.052 109.878 108.800 0.044 0.000 3.099 393 G HA2 0.685 4.645 3.960 0.000 0.000 0.151 393 G HA3 0.685 4.645 3.960 0.000 0.000 0.151 393 G C -0.717 174.207 174.900 0.039 0.000 1.265 393 G CA -0.488 44.623 45.100 0.019 0.000 0.981 393 G HN 0.594 nan 8.290 nan 0.000 0.601 394 S N -1.787 113.929 115.700 0.026 0.000 2.543 394 S HA 0.298 4.768 4.470 0.000 0.000 0.274 394 S C 0.184 174.817 174.600 0.055 0.000 1.149 394 S CA -0.105 58.134 58.200 0.066 0.000 0.866 394 S CB 0.612 63.797 63.200 -0.024 0.000 1.111 394 S HN 0.914 nan 8.310 nan 0.000 0.457 395 W N 4.232 125.552 121.300 0.033 0.000 2.421 395 W HA 0.035 4.695 4.660 0.000 0.000 0.270 395 W C 0.847 177.400 176.519 0.058 0.000 1.233 395 W CA 0.823 58.214 57.345 0.076 0.000 1.226 395 W CB -0.744 28.786 29.460 0.117 0.000 1.121 395 W HN 0.740 nan 8.180 nan 0.000 0.579 396 K N 1.200 121.091 120.400 -0.847 0.000 2.097 396 K HA -0.133 4.187 4.320 0.000 0.000 0.206 396 K C 2.385 178.771 176.600 -0.356 0.000 1.049 396 K CA 2.227 58.026 56.287 -0.813 0.000 0.933 396 K CB -0.177 31.913 32.500 -0.684 0.000 0.717 396 K HN -0.027 nan 8.250 nan 0.000 0.442 397 S N 1.015 116.572 115.700 -0.238 0.000 2.387 397 S HA -0.175 4.295 4.470 0.000 0.000 0.230 397 S C 1.865 176.384 174.600 -0.135 0.000 1.035 397 S CA 1.289 59.400 58.200 -0.148 0.000 1.014 397 S CB -0.271 62.837 63.200 -0.153 0.000 0.836 397 S HN 0.232 nan 8.310 nan 0.000 0.466 398 I N 0.648 121.093 120.570 -0.208 0.000 2.233 398 I HA -0.124 4.046 4.170 0.000 0.000 0.243 398 I C 2.316 178.437 176.117 0.007 0.000 1.093 398 I CA 0.714 61.862 61.300 -0.254 0.000 1.380 398 I CB -0.294 37.462 38.000 -0.406 0.000 1.067 398 I HN 0.212 nan 8.210 nan 0.000 0.413 399 L N 0.496 121.766 121.223 0.079 0.000 2.042 399 L HA -0.220 4.120 4.340 0.000 0.000 0.210 399 L C 2.479 179.396 176.870 0.078 0.000 1.076 399 L CA 2.130 57.058 54.840 0.148 0.000 0.749 399 L CB -0.829 41.186 42.059 -0.073 0.000 0.893 399 L HN 0.202 nan 8.230 nan 0.000 0.432 400 T N -0.559 113.995 114.554 0.000 0.000 2.720 400 T HA -0.252 4.098 4.350 0.000 0.000 0.268 400 T C 1.599 176.355 174.700 0.094 0.000 1.037 400 T CA 1.959 64.093 62.100 0.057 0.000 1.144 400 T CB -0.636 68.288 68.868 0.093 0.000 0.864 400 T HN 0.418 nan 8.240 nan 0.000 0.444 401 F N 1.202 121.040 119.950 -0.187 0.000 2.113 401 F HA 0.034 4.561 4.527 0.000 0.000 0.297 401 F C 1.726 177.207 175.800 -0.531 0.000 1.103 401 F CA 0.792 58.442 58.000 -0.583 0.000 1.248 401 F CB -0.548 37.941 39.000 -0.852 0.000 0.999 401 F HN 0.054 nan 8.300 nan 0.000 0.475 402 F N 0.966 120.734 119.950 -0.303 0.000 2.161 402 F HA -0.233 4.294 4.527 0.000 0.000 0.300 402 F C 2.241 177.855 175.800 -0.311 0.000 1.089 402 F CA 1.634 59.406 58.000 -0.380 0.000 1.282 402 F CB -1.400 37.475 39.000 -0.207 0.000 1.010 402 F HN 0.018 nan 8.300 nan 0.000 0.485 403 N N -0.953 117.744 118.700 -0.005 0.000 2.120 403 N HA -0.234 4.506 4.740 0.000 0.000 0.188 403 N C 1.784 177.258 175.510 -0.060 0.000 1.024 403 N CA 1.125 54.169 53.050 -0.011 0.000 0.852 403 N CB -0.703 37.800 38.487 0.028 0.000 1.003 403 N HN 0.276 nan 8.380 nan 0.000 0.424 404 Y N 1.419 121.541 120.300 -0.297 0.000 2.200 404 Y HA -0.032 4.518 4.550 0.000 0.000 0.290 404 Y C 1.575 177.210 175.900 -0.442 0.000 1.137 404 Y CA 1.318 59.217 58.100 -0.335 0.000 1.163 404 Y CB -0.240 37.987 38.460 -0.387 0.000 0.988 404 Y HN 0.041 nan 8.280 nan 0.000 0.518 405 Q N 1.116 120.442 119.800 -0.791 0.000 2.466 405 Q HA -0.030 4.310 4.340 0.000 0.000 0.210 405 Q C -0.088 175.662 176.000 -0.418 0.000 0.961 405 Q CA 0.436 55.745 55.803 -0.824 0.000 0.953 405 Q CB -0.757 27.198 28.738 -1.305 0.000 1.011 405 Q HN 0.501 nan 8.270 nan 0.000 0.516 406 N N 0.868 119.402 118.700 -0.278 0.000 2.705 406 N HA -0.203 4.537 4.740 0.000 0.000 0.255 406 N C -0.443 175.035 175.510 -0.053 0.000 1.008 406 N CA 0.935 53.908 53.050 -0.129 0.000 0.742 406 N CB -1.627 36.788 38.487 -0.120 0.000 0.906 406 N HN 0.507 nan 8.380 nan 0.000 0.541 407 I N -3.316 117.248 120.570 -0.009 0.000 2.785 407 I HA 0.500 4.670 4.170 0.000 0.000 0.302 407 I C 0.104 176.271 176.117 0.083 0.000 1.069 407 I CA -1.039 60.317 61.300 0.093 0.000 1.045 407 I CB 2.009 40.154 38.000 0.242 0.000 1.236 407 I HN -0.280 nan 8.210 nan 0.000 0.429 408 E N 3.775 124.029 120.200 0.091 0.000 2.290 408 E HA 0.089 4.439 4.350 0.000 0.000 0.277 408 E C 0.557 177.175 176.600 0.030 0.000 1.035 408 E CA -0.288 56.149 56.400 0.062 0.000 0.873 408 E CB 1.856 31.598 29.700 0.069 0.000 1.029 408 E HN 0.730 nan 8.360 nan 0.000 0.419 409 L N 4.152 125.376 121.223 0.001 0.000 2.021 409 L HA -0.271 4.069 4.340 0.000 0.000 0.215 409 L C 1.789 178.707 176.870 0.080 0.000 1.074 409 L CA 1.775 56.610 54.840 -0.009 0.000 0.760 409 L CB -0.379 41.734 42.059 0.089 0.000 0.889 409 L HN 0.585 nan 8.230 nan 0.000 0.433 410 I N -0.839 119.777 120.570 0.076 0.000 2.208 410 I HA -0.331 3.839 4.170 0.000 0.000 0.245 410 I C 2.337 178.510 176.117 0.094 0.000 1.097 410 I CA 1.999 63.341 61.300 0.070 0.000 1.363 410 I CB -0.991 37.037 38.000 0.047 0.000 1.051 410 I HN 0.288 nan 8.210 nan 0.000 0.413 411 T N 0.654 115.284 114.554 0.128 0.000 2.635 411 T HA -0.252 4.098 4.350 0.000 0.000 0.267 411 T C 1.747 176.621 174.700 0.290 0.000 1.040 411 T CA 1.896 64.107 62.100 0.185 0.000 1.156 411 T CB -0.606 68.396 68.868 0.224 0.000 0.863 411 T HN 0.273 nan 8.240 nan 0.000 0.430 412 F N 1.789 121.811 119.950 0.119 0.000 2.046 412 F HA -0.104 4.423 4.527 0.000 0.000 0.297 412 F C 2.095 177.917 175.800 0.037 0.000 1.123 412 F CA 1.049 59.029 58.000 -0.034 0.000 1.199 412 F CB -0.651 38.083 39.000 -0.443 0.000 0.972 412 F HN 0.077 nan 8.300 nan 0.000 0.474 413 I N 0.418 121.008 120.570 0.034 0.000 2.185 413 I HA -0.416 3.754 4.170 0.000 0.000 0.246 413 I C 2.283 178.354 176.117 -0.078 0.000 1.088 413 I CA 1.941 63.217 61.300 -0.039 0.000 1.347 413 I CB -0.780 37.232 38.000 0.020 0.000 1.041 413 I HN 0.301 nan 8.210 nan 0.000 0.415 414 N N 1.119 119.809 118.700 -0.017 0.000 2.080 414 N HA -0.150 4.590 4.740 0.000 0.000 0.189 414 N C 1.852 177.365 175.510 0.004 0.000 1.036 414 N CA 1.918 54.967 53.050 -0.002 0.000 0.846 414 N CB -0.250 38.250 38.487 0.023 0.000 1.015 414 N HN 0.317 nan 8.380 nan 0.000 0.423 415 A N 0.590 123.427 122.820 0.029 0.000 1.873 415 A HA -0.156 4.164 4.320 0.000 0.000 0.218 415 A C 2.227 179.827 177.584 0.027 0.000 1.193 415 A CA 1.693 53.775 52.037 0.076 0.000 0.629 415 A CB -1.153 17.993 19.000 0.244 0.000 0.826 415 A HN 0.416 nan 8.150 nan 0.000 0.447 416 L N 0.111 121.222 121.223 -0.188 0.000 2.017 416 L HA -0.159 4.181 4.340 0.000 0.000 0.208 416 L C 2.368 179.296 176.870 0.097 0.000 1.073 416 L CA 2.773 57.525 54.840 -0.146 0.000 0.745 416 L CB -0.707 41.051 42.059 -0.502 0.000 0.894 416 L HN 0.545 nan 8.230 nan 0.000 0.432 417 K N -0.857 119.550 120.400 0.012 0.000 2.034 417 K HA -0.220 4.100 4.320 0.000 0.000 0.214 417 K C 1.858 178.500 176.600 0.071 0.000 1.051 417 K CA 2.134 58.438 56.287 0.029 0.000 0.931 417 K CB -0.190 32.301 32.500 -0.015 0.000 0.715 417 K HN 0.343 nan 8.250 nan 0.000 0.446 418 L N -0.664 120.612 121.223 0.089 0.000 2.179 418 L HA -0.099 4.241 4.340 0.000 0.000 0.208 418 L C 2.313 179.268 176.870 0.142 0.000 1.096 418 L CA 1.168 56.060 54.840 0.087 0.000 0.779 418 L CB -1.553 40.551 42.059 0.074 0.000 0.922 418 L HN 0.457 nan 8.230 nan 0.000 0.443 419 W N 1.374 122.676 121.300 0.004 0.000 2.342 419 W HA -0.193 4.467 4.660 0.000 0.000 0.297 419 W C 2.373 178.907 176.519 0.024 0.000 1.213 419 W CA 1.397 58.758 57.345 0.027 0.000 1.251 419 W CB -0.148 29.340 29.460 0.046 0.000 1.136 419 W HN -0.012 nan 8.180 nan 0.000 0.526 420 L N 0.386 121.724 121.223 0.191 0.000 2.093 420 L HA -0.181 4.159 4.340 0.000 0.000 0.208 420 L C 2.209 179.022 176.870 -0.094 0.000 1.085 420 L CA 1.502 56.354 54.840 0.021 0.000 0.755 420 L CB -0.701 41.459 42.059 0.168 0.000 0.904 420 L HN -0.113 nan 8.230 nan 0.000 0.435 421 K N 0.084 120.454 120.400 -0.049 0.000 2.504 421 K HA 0.054 4.374 4.320 0.000 0.000 0.195 421 K C 1.107 177.642 176.600 -0.107 0.000 1.036 421 K CA 0.568 56.814 56.287 -0.069 0.000 0.984 421 K CB -0.094 32.383 32.500 -0.037 0.000 0.788 421 K HN 0.375 nan 8.250 nan 0.000 0.488 422 G N 2.231 110.937 108.800 -0.157 0.000 2.305 422 G HA2 -0.281 3.679 3.960 0.000 0.000 0.287 422 G HA3 -0.281 3.679 3.960 0.000 0.000 0.287 422 G C 0.033 174.874 174.900 -0.099 0.000 1.036 422 G CA -0.106 44.889 45.100 -0.176 0.000 0.887 422 G HN 0.274 nan 8.290 nan 0.000 0.505 423 I N 1.092 121.629 120.570 -0.056 0.000 2.683 423 I HA 0.120 4.290 4.170 0.000 0.000 0.286 423 I C -1.394 174.701 176.117 -0.037 0.000 1.175 423 I CA -1.701 59.574 61.300 -0.042 0.000 1.429 423 I CB 0.667 38.657 38.000 -0.018 0.000 1.371 423 I HN -0.054 nan 8.210 nan 0.000 0.569 424 P HA -0.090 nan 4.420 nan 0.000 0.257 424 P C -0.223 177.059 177.300 -0.031 0.000 1.162 424 P CA 0.600 63.653 63.100 -0.078 0.000 0.762 424 P CB 0.201 31.820 31.700 -0.135 0.000 0.753 425 K N 0.656 121.057 120.400 0.001 0.000 3.583 425 K HA -0.217 4.103 4.320 0.000 0.000 0.287 425 K C 0.688 177.320 176.600 0.053 0.000 1.269 425 K CA 1.136 57.436 56.287 0.021 0.000 0.998 425 K CB -1.326 31.165 32.500 -0.014 0.000 1.284 425 K HN 0.270 nan 8.250 nan 0.000 0.472 426 K N 0.565 121.006 120.400 0.069 0.000 2.414 426 K HA 0.174 4.494 4.320 0.000 0.000 0.204 426 K C 0.682 177.412 176.600 0.218 0.000 1.026 426 K CA 0.102 56.462 56.287 0.123 0.000 1.108 426 K CB 0.282 32.835 32.500 0.089 0.000 0.855 426 K HN 0.204 nan 8.250 nan 0.000 0.517 427 N N -0.158 118.646 118.700 0.174 0.000 2.398 427 N HA -0.022 4.718 4.740 0.000 0.000 0.188 427 N C -1.052 174.680 175.510 0.370 0.000 1.122 427 N CA 0.021 53.155 53.050 0.139 0.000 0.866 427 N CB 0.366 38.873 38.487 0.034 0.000 0.970 427 N HN 0.168 nan 8.380 nan 0.000 0.462 428 C N 1.016 120.599 119.300 0.472 0.000 2.522 428 C HA 0.474 4.934 4.460 0.000 0.000 0.344 428 C C -1.305 173.889 174.990 0.341 0.000 1.104 428 C CA -1.126 58.175 59.018 0.472 0.000 1.317 428 C CB -0.722 27.213 27.740 0.326 0.000 1.896 428 C HN 0.145 nan 8.230 nan 0.000 0.443 429 L N 6.109 127.502 121.223 0.284 0.000 2.276 429 L HA 0.676 5.016 4.340 0.000 0.000 0.286 429 L C 0.722 177.738 176.870 0.243 0.000 1.024 429 L CA -0.206 54.733 54.840 0.166 0.000 0.826 429 L CB 1.168 43.239 42.059 0.020 0.000 1.211 429 L HN 0.828 nan 8.230 nan 0.000 0.422 430 A N 3.713 126.614 122.820 0.135 0.000 2.310 430 A HA 0.739 5.059 4.320 0.000 0.000 0.299 430 A C -0.897 176.658 177.584 -0.048 0.000 1.147 430 A CA -0.189 51.957 52.037 0.181 0.000 0.818 430 A CB 0.265 19.371 19.000 0.176 0.000 1.096 430 A HN 0.579 nan 8.150 nan 0.000 0.495 431 F N 2.148 122.112 119.950 0.023 0.000 2.430 431 F HA 0.480 5.007 4.527 0.000 0.000 0.362 431 F C -0.080 175.608 175.800 -0.186 0.000 1.103 431 F CA -0.073 57.825 58.000 -0.169 0.000 1.045 431 F CB 1.358 40.158 39.000 -0.334 0.000 1.276 431 F HN 0.333 nan 8.300 nan 0.000 0.444 432 I N 2.237 122.759 120.570 -0.080 0.000 2.493 432 I HA 0.879 5.049 4.170 0.000 0.000 0.298 432 I C 0.229 176.338 176.117 -0.012 0.000 0.998 432 I CA -0.367 60.924 61.300 -0.014 0.000 1.137 432 I CB 2.036 40.028 38.000 -0.014 0.000 1.310 432 I HN 0.682 nan 8.210 nan 0.000 0.445 433 G N 5.722 114.538 108.800 0.027 0.000 2.321 433 G HA2 0.269 4.229 3.960 0.000 0.000 0.298 433 G HA3 0.269 4.229 3.960 0.000 0.000 0.298 433 G C -3.327 171.610 174.900 0.061 0.000 1.385 433 G CA -0.734 44.402 45.100 0.059 0.000 0.856 433 G HN 0.291 nan 8.290 nan 0.000 0.584 434 P HA 0.379 nan 4.420 nan 0.000 0.274 434 P C -2.699 174.644 177.300 0.071 0.000 1.256 434 P CA -1.193 61.942 63.100 0.059 0.000 0.795 434 P CB -0.113 31.618 31.700 0.051 0.000 1.038 435 P HA 0.054 nan 4.420 nan 0.000 0.269 435 P C -0.338 177.012 177.300 0.083 0.000 1.209 435 P CA 0.620 63.762 63.100 0.070 0.000 0.776 435 P CB -0.201 31.535 31.700 0.059 0.000 0.876 436 N N -0.404 118.353 118.700 0.096 0.000 2.780 436 N HA -0.111 4.629 4.740 0.000 0.000 0.247 436 N C 0.004 175.601 175.510 0.145 0.000 1.076 436 N CA 1.432 54.551 53.050 0.114 0.000 0.688 436 N CB -2.430 36.115 38.487 0.096 0.000 0.957 436 N HN 0.583 nan 8.380 nan 0.000 0.551 437 T N -4.515 110.149 114.554 0.182 0.000 3.200 437 T HA 0.490 4.840 4.350 0.000 0.000 0.284 437 T C 1.153 176.092 174.700 0.398 0.000 1.009 437 T CA 0.432 62.672 62.100 0.232 0.000 0.907 437 T CB 0.686 69.696 68.868 0.237 0.000 1.120 437 T HN 0.908 nan 8.240 nan 0.000 0.534 438 G N 2.328 111.327 108.800 0.331 0.000 2.176 438 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 438 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 438 G C 0.789 175.898 174.900 0.348 0.000 1.024 438 G CA 0.667 45.961 45.100 0.323 0.000 0.755 438 G HN 0.587 nan 8.290 nan 0.000 0.507 439 K N 0.208 120.775 120.400 0.279 0.000 1.985 439 K HA -0.027 4.293 4.320 0.000 0.000 0.210 439 K C 2.702 179.293 176.600 -0.016 0.000 1.047 439 K CA 1.574 57.903 56.287 0.070 0.000 0.932 439 K CB -0.427 32.055 32.500 -0.030 0.000 0.716 439 K HN 0.276 nan 8.250 nan 0.000 0.439 440 S N 1.277 116.982 115.700 0.009 0.000 2.365 440 S HA -0.220 4.250 4.470 0.000 0.000 0.225 440 S C 1.834 176.418 174.600 -0.026 0.000 1.039 440 S CA 1.443 59.638 58.200 -0.008 0.000 1.033 440 S CB -0.276 62.936 63.200 0.020 0.000 0.887 440 S HN 0.274 nan 8.310 nan 0.000 0.447 441 M N 1.306 120.895 119.600 -0.018 0.000 2.352 441 M HA -0.188 4.292 4.480 0.000 0.000 0.260 441 M C 2.194 178.423 176.300 -0.118 0.000 1.068 441 M CA 1.922 57.182 55.300 -0.067 0.000 1.082 441 M CB -1.218 31.323 32.600 -0.099 0.000 1.262 441 M HN 0.405 nan 8.290 nan 0.000 0.444 442 L N 0.284 121.393 121.223 -0.191 0.000 2.046 442 L HA -0.192 4.148 4.340 0.000 0.000 0.208 442 L C 2.509 179.310 176.870 -0.114 0.000 1.077 442 L CA 1.902 56.624 54.840 -0.197 0.000 0.747 442 L CB -0.905 41.013 42.059 -0.234 0.000 0.896 442 L HN 0.507 nan 8.230 nan 0.000 0.432 443 C N -0.070 119.099 119.300 -0.219 0.000 2.453 443 C HA -0.104 4.356 4.460 0.000 0.000 0.277 443 C C 2.652 177.578 174.990 -0.107 0.000 1.262 443 C CA 0.940 59.799 59.018 -0.264 0.000 1.718 443 C CB -1.319 26.245 27.740 -0.292 0.000 2.031 443 C HN 0.630 nan 8.230 nan 0.000 0.480 444 N N 1.223 119.899 118.700 -0.041 0.000 2.166 444 N HA -0.120 4.620 4.740 0.000 0.000 0.186 444 N C 1.976 177.539 175.510 0.088 0.000 1.019 444 N CA 1.895 54.963 53.050 0.030 0.000 0.856 444 N CB -0.351 38.162 38.487 0.043 0.000 0.993 444 N HN 0.663 nan 8.380 nan 0.000 0.426 445 S N 0.881 116.640 115.700 0.099 0.000 2.382 445 S HA -0.119 4.351 4.470 0.000 0.000 0.228 445 S C 2.048 176.739 174.600 0.153 0.000 1.027 445 S CA 0.648 58.975 58.200 0.212 0.000 0.991 445 S CB -0.517 62.862 63.200 0.298 0.000 0.823 445 S HN 0.216 nan 8.310 nan 0.000 0.469 446 L N 1.133 122.303 121.223 -0.087 0.000 2.044 446 L HA 0.146 4.486 4.340 0.000 0.000 0.205 446 L C 2.256 179.020 176.870 -0.177 0.000 1.075 446 L CA 1.367 55.853 54.840 -0.589 0.000 0.747 446 L CB -0.661 41.001 42.059 -0.662 0.000 0.903 446 L HN 0.194 nan 8.230 nan 0.000 0.435 447 I N -0.244 120.307 120.570 -0.032 0.000 2.163 447 I HA -0.327 3.843 4.170 0.000 0.000 0.243 447 I C 2.604 178.775 176.117 0.090 0.000 1.085 447 I CA 1.612 62.946 61.300 0.057 0.000 1.347 447 I CB -1.415 36.620 38.000 0.058 0.000 1.044 447 I HN 0.500 nan 8.210 nan 0.000 0.408 448 H N 0.637 119.728 119.070 0.035 0.000 2.251 448 H HA -0.286 4.270 4.556 0.000 0.000 0.294 448 H C 2.278 177.642 175.328 0.060 0.000 1.078 448 H CA 2.350 58.431 56.048 0.055 0.000 1.246 448 H CB -0.858 28.955 29.762 0.085 0.000 1.358 448 H HN 0.265 nan 8.280 nan 0.000 0.488 449 F N 1.191 121.262 119.950 0.200 0.000 2.115 449 F HA -0.237 4.290 4.527 0.000 0.000 0.300 449 F C 2.489 178.282 175.800 -0.012 0.000 1.092 449 F CA 1.557 59.614 58.000 0.095 0.000 1.245 449 F CB -0.586 38.413 39.000 -0.002 0.000 0.995 449 F HN 0.127 nan 8.300 nan 0.000 0.481 450 L N -0.131 121.096 121.223 0.006 0.000 2.395 450 L HA 0.124 4.464 4.340 0.000 0.000 0.218 450 L C 1.633 178.506 176.870 0.005 0.000 1.130 450 L CA 0.690 55.516 54.840 -0.023 0.000 0.826 450 L CB -1.009 41.153 42.059 0.172 0.000 0.941 450 L HN 0.456 nan 8.230 nan 0.000 0.451 451 G N 0.321 109.094 108.800 -0.045 0.000 2.212 451 G HA2 -0.204 3.756 3.960 0.000 0.000 0.255 451 G HA3 -0.204 3.756 3.960 0.000 0.000 0.255 451 G C 0.482 175.405 174.900 0.039 0.000 1.062 451 G CA -0.012 45.073 45.100 -0.024 0.000 0.815 451 G HN 0.500 nan 8.290 nan 0.000 0.497 452 G N -0.553 108.267 108.800 0.034 0.000 2.535 452 G HA2 0.787 4.747 3.960 0.000 0.000 0.282 452 G HA3 0.787 4.747 3.960 0.000 0.000 0.282 452 G C 0.413 175.323 174.900 0.016 0.000 1.350 452 G CA 0.663 45.791 45.100 0.047 0.000 1.039 452 G HN 1.833 nan 8.290 nan 0.000 0.509 453 S N -2.002 113.713 115.700 0.025 0.000 2.549 453 S HA 0.592 5.062 4.470 0.000 0.000 0.280 453 S C -0.899 173.723 174.600 0.036 0.000 1.109 453 S CA -0.738 57.472 58.200 0.016 0.000 0.905 453 S CB 1.935 65.137 63.200 0.002 0.000 1.081 453 S HN 0.574 nan 8.310 nan 0.000 0.477 454 V N 3.242 123.180 119.914 0.040 0.000 2.509 454 V HA 0.424 4.544 4.120 0.000 0.000 0.284 454 V C -0.215 175.924 176.094 0.075 0.000 1.047 454 V CA -0.592 61.745 62.300 0.061 0.000 0.952 454 V CB 0.928 32.787 31.823 0.060 0.000 0.988 454 V HN 0.817 nan 8.190 nan 0.000 0.469 455 L N 3.596 124.884 121.223 0.108 0.000 2.307 455 L HA 0.511 4.851 4.340 0.000 0.000 0.284 455 L C 0.138 177.174 176.870 0.276 0.000 1.023 455 L CA -0.169 54.774 54.840 0.171 0.000 0.810 455 L CB 1.875 43.993 42.059 0.099 0.000 1.231 455 L HN 0.544 nan 8.230 nan 0.000 0.423 456 S N 2.078 117.967 115.700 0.315 0.000 2.448 456 S HA 0.200 4.670 4.470 0.000 0.000 0.320 456 S C 0.499 175.234 174.600 0.226 0.000 1.071 456 S CA -0.535 57.807 58.200 0.237 0.000 1.113 456 S CB 0.612 63.886 63.200 0.124 0.000 0.972 456 S HN 0.531 nan 8.310 nan 0.000 0.465 457 F N 3.803 123.746 119.950 -0.011 0.000 2.494 457 F HA -0.096 4.431 4.527 0.000 0.000 0.298 457 F C 2.011 177.643 175.800 -0.281 0.000 1.106 457 F CA 0.919 58.673 58.000 -0.411 0.000 1.452 457 F CB -0.264 38.534 39.000 -0.337 0.000 1.085 457 F HN 0.704 nan 8.300 nan 0.000 0.569 458 A N 0.354 123.074 122.820 -0.168 0.000 1.908 458 A HA -0.235 4.085 4.320 0.000 0.000 0.218 458 A C 1.881 179.275 177.584 -0.317 0.000 1.181 458 A CA 1.871 53.798 52.037 -0.184 0.000 0.627 458 A CB -0.743 18.216 19.000 -0.068 0.000 0.818 458 A HN 0.437 nan 8.150 nan 0.000 0.445 459 N N 0.161 118.691 118.700 -0.284 0.000 2.434 459 N HA -0.061 4.679 4.740 0.000 0.000 0.196 459 N C 1.182 176.363 175.510 -0.550 0.000 1.183 459 N CA 0.763 53.645 53.050 -0.279 0.000 0.849 459 N CB -0.457 38.007 38.487 -0.038 0.000 0.992 459 N HN 0.868 nan 8.380 nan 0.000 0.460 460 H N 0.060 118.451 119.070 -1.131 0.000 2.491 460 H HA 0.093 4.649 4.556 0.000 0.000 0.290 460 H C 0.959 175.787 175.328 -0.833 0.000 1.050 460 H CA 0.652 55.672 56.048 -1.714 0.000 1.309 460 H CB 0.325 28.654 29.762 -2.389 0.000 1.392 460 H HN -0.104 nan 8.280 nan 0.000 0.554 461 K N 1.279 121.029 120.400 -1.083 0.000 2.097 461 K HA -0.058 4.262 4.320 0.000 0.000 0.206 461 K C 1.179 177.612 176.600 -0.278 0.000 1.049 461 K CA 0.541 56.463 56.287 -0.609 0.000 0.933 461 K CB -0.325 31.876 32.500 -0.499 0.000 0.717 461 K HN 0.225 nan 8.250 nan 0.000 0.442 462 S N 1.458 117.025 115.700 -0.222 0.000 2.548 462 S HA 0.012 4.482 4.470 0.000 0.000 0.277 462 S C 1.298 175.895 174.600 -0.005 0.000 1.315 462 S CA -0.554 57.587 58.200 -0.099 0.000 1.050 462 S CB 0.442 63.627 63.200 -0.027 0.000 0.918 462 S HN 0.438 nan 8.310 nan 0.000 0.497 463 H N 4.010 123.047 119.070 -0.054 0.000 2.547 463 H HA 0.016 4.572 4.556 0.000 0.000 0.272 463 H C 0.787 176.120 175.328 0.008 0.000 0.989 463 H CA 0.648 56.707 56.048 0.019 0.000 1.214 463 H CB -0.376 29.284 29.762 -0.170 0.000 1.389 463 H HN 0.672 nan 8.280 nan 0.000 0.577 464 F N 1.736 121.484 119.950 -0.337 0.000 2.641 464 F HA -0.088 4.439 4.527 0.000 0.000 0.298 464 F C 2.196 177.975 175.800 -0.034 0.000 1.146 464 F CA 0.190 58.066 58.000 -0.208 0.000 1.464 464 F CB -0.512 38.335 39.000 -0.255 0.000 1.101 464 F HN 0.419 nan 8.300 nan 0.000 0.585 465 W N 0.140 121.441 121.300 0.002 0.000 2.538 465 W HA -0.068 4.592 4.660 0.000 0.000 0.254 465 W C 0.588 177.107 176.519 -0.001 0.000 1.249 465 W CA 0.708 58.043 57.345 -0.017 0.000 1.253 465 W CB -1.273 28.145 29.460 -0.070 0.000 1.130 465 W HN 0.155 nan 8.180 nan 0.000 0.618 466 L N 1.186 122.088 121.223 -0.535 0.000 2.607 466 L HA 0.228 4.568 4.340 0.000 0.000 0.228 466 L C 2.785 179.523 176.870 -0.219 0.000 1.123 466 L CA 0.408 54.903 54.840 -0.575 0.000 0.890 466 L CB -0.765 40.932 42.059 -0.603 0.000 1.103 466 L HN -0.101 nan 8.230 nan 0.000 0.468 467 A N 1.044 123.821 122.820 -0.071 0.000 1.940 467 A HA -0.308 4.013 4.320 0.000 0.000 0.221 467 A C 2.462 180.024 177.584 -0.037 0.000 1.190 467 A CA 2.522 54.560 52.037 0.001 0.000 0.647 467 A CB -0.708 18.314 19.000 0.037 0.000 0.821 467 A HN 0.540 nan 8.150 nan 0.000 0.457 468 S N -0.276 115.388 115.700 -0.060 0.000 2.515 468 S HA 0.054 4.524 4.470 0.000 0.000 0.231 468 S C 1.592 176.154 174.600 -0.063 0.000 0.987 468 S CA 1.041 59.210 58.200 -0.051 0.000 0.936 468 S CB -0.571 62.604 63.200 -0.041 0.000 0.766 468 S HN 0.491 nan 8.310 nan 0.000 0.528 469 L N 0.877 122.045 121.223 -0.091 0.000 2.275 469 L HA 0.026 4.366 4.340 0.000 0.000 0.215 469 L C 2.684 179.515 176.870 -0.065 0.000 1.119 469 L CA 0.976 55.763 54.840 -0.089 0.000 0.790 469 L CB -0.642 41.347 42.059 -0.117 0.000 0.919 469 L HN 0.466 nan 8.230 nan 0.000 0.443 470 A N -1.275 121.517 122.820 -0.046 0.000 2.252 470 A HA -0.084 4.237 4.320 0.000 0.000 0.207 470 A C 1.298 178.864 177.584 -0.030 0.000 1.194 470 A CA 1.029 53.049 52.037 -0.029 0.000 0.809 470 A CB -0.233 18.763 19.000 -0.007 0.000 0.814 470 A HN 0.331 nan 8.150 nan 0.000 0.482 471 D N -1.692 118.684 120.400 -0.041 0.000 2.954 471 D HA 0.058 4.698 4.640 0.000 0.000 0.266 471 D C 0.945 177.211 176.300 -0.057 0.000 1.277 471 D CA 1.436 55.415 54.000 -0.035 0.000 1.130 471 D CB -0.398 40.392 40.800 -0.016 0.000 1.440 471 D HN 0.380 nan 8.370 nan 0.000 0.427 472 T N -0.168 114.348 114.554 -0.062 0.000 2.748 472 T HA 0.240 4.590 4.350 0.000 0.000 0.304 472 T C 1.085 175.693 174.700 -0.152 0.000 1.041 472 T CA -0.174 61.879 62.100 -0.079 0.000 1.033 472 T CB 1.288 70.128 68.868 -0.047 0.000 0.995 472 T HN -0.126 nan 8.240 nan 0.000 0.536 473 R N 0.054 120.421 120.500 -0.222 0.000 2.282 473 R HA 0.498 4.838 4.340 0.000 0.000 0.195 473 R C 0.502 176.647 176.300 -0.259 0.000 0.909 473 R CA 0.241 56.132 56.100 -0.349 0.000 1.039 473 R CB -0.138 29.710 30.300 -0.753 0.000 1.015 473 R HN 0.815 nan 8.270 nan 0.000 0.513 474 A N 0.419 123.164 122.820 -0.125 0.000 2.520 474 A HA 0.802 5.122 4.320 0.000 0.000 0.298 474 A C -1.492 176.126 177.584 0.057 0.000 1.051 474 A CA -0.360 51.655 52.037 -0.037 0.000 0.690 474 A CB 1.879 20.962 19.000 0.138 0.000 1.281 474 A HN 0.124 nan 8.150 nan 0.000 0.402 475 A N 1.201 124.095 122.820 0.123 0.000 2.475 475 A HA 0.780 5.100 4.320 0.000 0.000 0.301 475 A C -1.203 176.489 177.584 0.179 0.000 1.059 475 A CA -0.428 51.676 52.037 0.113 0.000 0.710 475 A CB 1.326 20.354 19.000 0.047 0.000 1.288 475 A HN 1.893 nan 8.150 nan 0.000 0.408 476 L N 2.699 124.000 121.223 0.131 0.000 2.325 476 L HA 0.740 5.080 4.340 0.000 0.000 0.281 476 L C -1.586 175.356 176.870 0.119 0.000 1.004 476 L CA -0.730 54.186 54.840 0.127 0.000 0.823 476 L CB 1.583 43.691 42.059 0.082 0.000 1.236 476 L HN 0.407 nan 8.230 nan 0.000 0.415 477 V N 4.220 124.216 119.914 0.136 0.000 2.304 477 V HA 0.206 4.326 4.120 0.000 0.000 0.269 477 V C -0.152 175.976 176.094 0.056 0.000 1.036 477 V CA -0.356 62.029 62.300 0.142 0.000 0.840 477 V CB 1.067 33.028 31.823 0.231 0.000 1.036 477 V HN 0.740 nan 8.190 nan 0.000 0.466 478 D N 3.592 124.031 120.400 0.064 0.000 2.302 478 D HA 0.230 4.870 4.640 0.000 0.000 0.248 478 D C 0.038 176.340 176.300 0.003 0.000 1.094 478 D CA 0.196 54.213 54.000 0.029 0.000 0.897 478 D CB 0.667 41.493 40.800 0.043 0.000 1.200 478 D HN 0.604 nan 8.370 nan 0.000 0.429 479 D N 1.628 122.017 120.400 -0.017 0.000 2.904 479 D HA -0.175 4.465 4.640 0.000 0.000 0.231 479 D C -0.792 175.454 176.300 -0.091 0.000 1.185 479 D CA 0.693 54.678 54.000 -0.026 0.000 0.783 479 D CB -1.044 39.763 40.800 0.011 0.000 0.961 479 D HN 0.449 nan 8.370 nan 0.000 0.409 480 A N 1.293 123.985 122.820 -0.214 0.000 2.488 480 A HA 0.496 4.816 4.320 0.000 0.000 0.249 480 A C 1.195 178.605 177.584 -0.289 0.000 1.083 480 A CA 0.418 52.184 52.037 -0.452 0.000 0.768 480 A CB 0.471 18.831 19.000 -1.066 0.000 1.017 480 A HN 0.365 nan 8.150 nan 0.000 0.496 481 T N -0.139 114.250 114.554 -0.275 0.000 2.897 481 T HA 0.398 4.748 4.350 0.000 0.000 0.278 481 T C 1.097 175.765 174.700 -0.053 0.000 0.981 481 T CA -0.371 61.667 62.100 -0.103 0.000 0.973 481 T CB 0.449 69.319 68.868 0.004 0.000 1.092 481 T HN 0.598 nan 8.240 nan 0.000 0.543 482 H N 0.525 119.703 119.070 0.180 0.000 2.290 482 H HA -0.109 4.447 4.556 0.000 0.000 0.298 482 H C 2.665 178.120 175.328 0.211 0.000 1.087 482 H CA 2.108 58.337 56.048 0.301 0.000 1.291 482 H CB -0.937 29.001 29.762 0.294 0.000 1.369 482 H HN 0.827 nan 8.280 nan 0.000 0.492 483 A N 0.699 123.680 122.820 0.269 0.000 1.923 483 A HA -0.320 4.000 4.320 0.000 0.000 0.222 483 A C 2.936 180.494 177.584 -0.042 0.000 1.258 483 A CA 2.349 54.509 52.037 0.204 0.000 0.670 483 A CB -1.577 17.601 19.000 0.296 0.000 0.834 483 A HN 0.631 nan 8.150 nan 0.000 0.470 484 C N -2.356 116.568 119.300 -0.626 0.000 2.446 484 C HA -0.077 4.383 4.460 0.000 0.000 0.277 484 C C 2.443 177.295 174.990 -0.229 0.000 1.275 484 C CA 1.025 59.296 59.018 -1.244 0.000 1.727 484 C CB -1.667 25.158 27.740 -1.525 0.000 2.010 484 C HN 0.730 nan 8.230 nan 0.000 0.486 485 W N 1.395 122.602 121.300 -0.154 0.000 2.358 485 W HA -0.076 4.584 4.660 0.000 0.000 0.303 485 W C 2.835 179.312 176.519 -0.070 0.000 1.208 485 W CA 1.354 58.560 57.345 -0.230 0.000 1.274 485 W CB -0.253 28.788 29.460 -0.700 0.000 1.138 485 W HN 0.375 nan 8.180 nan 0.000 0.515 486 R N -0.731 119.985 120.500 0.359 0.000 2.193 486 R HA -0.153 4.187 4.340 0.000 0.000 0.213 486 R C 1.921 178.437 176.300 0.359 0.000 1.055 486 R CA 1.143 57.508 56.100 0.442 0.000 0.995 486 R CB -1.418 29.195 30.300 0.521 0.000 0.893 486 R HN 0.268 nan 8.270 nan 0.000 0.459 487 Y N 1.360 121.822 120.300 0.269 0.000 2.070 487 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 487 Y C 1.734 177.842 175.900 0.347 0.000 1.148 487 Y CA 2.142 60.450 58.100 0.347 0.000 1.125 487 Y CB -0.475 38.171 38.460 0.309 0.000 0.975 487 Y HN -0.068 nan 8.280 nan 0.000 0.492 488 F N 0.676 120.892 119.950 0.443 0.000 2.063 488 F HA -0.344 4.183 4.527 0.000 0.000 0.298 488 F C 2.461 178.389 175.800 0.214 0.000 1.105 488 F CA 2.270 60.474 58.000 0.341 0.000 1.215 488 F CB -0.820 38.368 39.000 0.314 0.000 0.972 488 F HN 0.215 nan 8.300 nan 0.000 0.483 489 D N -0.730 119.909 120.400 0.398 0.000 2.123 489 D HA -0.151 4.489 4.640 0.000 0.000 0.196 489 D C 2.011 178.326 176.300 0.025 0.000 0.992 489 D CA 2.061 56.202 54.000 0.234 0.000 0.833 489 D CB -0.345 40.625 40.800 0.283 0.000 0.954 489 D HN 0.207 nan 8.370 nan 0.000 0.455 490 T N -1.462 113.053 114.554 -0.065 0.000 2.732 490 T HA -0.086 4.264 4.350 0.000 0.000 0.261 490 T C 1.449 175.858 174.700 -0.486 0.000 1.040 490 T CA 1.287 63.162 62.100 -0.375 0.000 1.145 490 T CB -0.386 68.100 68.868 -0.637 0.000 0.866 490 T HN 0.275 nan 8.240 nan 0.000 0.427 491 Y N -0.369 119.801 120.300 -0.216 0.000 2.535 491 Y HA 0.357 4.907 4.550 0.000 0.000 0.266 491 Y C 1.365 177.210 175.900 -0.091 0.000 1.088 491 Y CA -0.112 57.854 58.100 -0.223 0.000 1.285 491 Y CB 0.562 38.746 38.460 -0.460 0.000 1.166 491 Y HN 0.012 nan 8.280 nan 0.000 0.525 492 L N 0.311 121.602 121.223 0.113 0.000 2.872 492 L HA 0.251 4.591 4.340 0.000 0.000 0.245 492 L C 1.401 178.388 176.870 0.195 0.000 1.211 492 L CA 0.350 55.271 54.840 0.135 0.000 1.013 492 L CB -0.579 41.518 42.059 0.064 0.000 1.326 492 L HN 0.269 nan 8.230 nan 0.000 0.525 493 R N 0.492 121.088 120.500 0.161 0.000 2.117 493 R HA -0.195 4.145 4.340 0.000 0.000 0.243 493 R C 1.612 178.074 176.300 0.270 0.000 1.143 493 R CA 1.665 57.904 56.100 0.231 0.000 0.968 493 R CB -0.128 30.210 30.300 0.064 0.000 0.863 493 R HN 0.558 nan 8.270 nan 0.000 0.444 494 N N 0.081 118.907 118.700 0.210 0.000 2.244 494 N HA -0.097 4.643 4.740 0.000 0.000 0.183 494 N C 1.730 177.351 175.510 0.184 0.000 1.016 494 N CA 0.612 53.806 53.050 0.239 0.000 0.866 494 N CB -0.008 38.597 38.487 0.197 0.000 0.980 494 N HN 0.232 nan 8.380 nan 0.000 0.430 495 A N 1.205 124.120 122.820 0.158 0.000 1.972 495 A HA -0.081 4.239 4.320 0.000 0.000 0.219 495 A C 2.075 179.748 177.584 0.148 0.000 1.169 495 A CA 0.953 53.068 52.037 0.129 0.000 0.635 495 A CB -0.427 18.648 19.000 0.126 0.000 0.810 495 A HN 0.181 nan 8.150 nan 0.000 0.446 496 L N -0.946 120.402 121.223 0.208 0.000 2.131 496 L HA -0.049 4.291 4.340 0.000 0.000 0.206 496 L C 1.213 178.150 176.870 0.112 0.000 1.087 496 L CA 1.008 55.966 54.840 0.198 0.000 0.767 496 L CB -0.478 41.742 42.059 0.269 0.000 0.917 496 L HN 0.269 nan 8.230 nan 0.000 0.441 497 D N 0.144 120.609 120.400 0.108 0.000 2.340 497 D HA 0.062 4.702 4.640 0.000 0.000 0.220 497 D C 1.508 177.658 176.300 -0.250 0.000 1.039 497 D CA 0.922 54.907 54.000 -0.024 0.000 0.866 497 D CB 0.558 41.428 40.800 0.117 0.000 0.913 497 D HN 0.385 nan 8.370 nan 0.000 0.523 498 G N 0.776 109.500 108.800 -0.127 0.000 2.155 498 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 498 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 498 G C 0.080 174.866 174.900 -0.190 0.000 0.983 498 G CA 0.188 45.191 45.100 -0.163 0.000 0.676 498 G HN 0.261 nan 8.290 nan 0.000 0.528 499 Y N 0.491 120.813 120.300 0.037 0.000 2.295 499 Y HA 0.508 5.058 4.550 0.000 0.000 0.331 499 Y C -1.599 174.315 175.900 0.023 0.000 1.311 499 Y CA -2.185 55.933 58.100 0.030 0.000 1.430 499 Y CB 0.299 38.783 38.460 0.040 0.000 1.339 499 Y HN -0.007 nan 8.280 nan 0.000 0.552 500 P HA 0.231 nan 4.420 nan 0.000 0.279 500 P C -1.241 176.108 177.300 0.082 0.000 1.239 500 P CA -0.333 62.828 63.100 0.102 0.000 0.789 500 P CB 0.898 32.644 31.700 0.077 0.000 0.933 501 V N -0.290 119.656 119.914 0.053 0.000 2.680 501 V HA 0.622 4.742 4.120 0.000 0.000 0.309 501 V C -0.110 175.999 176.094 0.025 0.000 1.052 501 V CA -0.839 61.486 62.300 0.041 0.000 0.908 501 V CB 1.897 33.742 31.823 0.038 0.000 1.001 501 V HN 0.477 nan 8.190 nan 0.000 0.431 502 S N 5.600 121.314 115.700 0.022 0.000 2.400 502 S HA 0.525 4.995 4.470 0.000 0.000 0.295 502 S C -0.301 174.310 174.600 0.019 0.000 1.113 502 S CA -0.600 57.611 58.200 0.018 0.000 1.064 502 S CB -0.399 62.807 63.200 0.011 0.000 0.990 502 S HN 0.614 nan 8.310 nan 0.000 0.502 503 I N 4.684 125.268 120.570 0.023 0.000 2.312 503 I HA 0.307 4.477 4.170 0.000 0.000 0.290 503 I C 0.367 176.529 176.117 0.075 0.000 1.008 503 I CA -0.636 60.681 61.300 0.028 0.000 1.226 503 I CB 1.224 39.225 38.000 0.003 0.000 1.371 503 I HN 0.612 nan 8.210 nan 0.000 0.468 504 D N 7.414 127.887 120.400 0.122 0.000 2.308 504 D HA 0.263 4.904 4.640 0.000 0.000 0.251 504 D C 0.011 176.525 176.300 0.357 0.000 1.127 504 D CA -0.134 53.998 54.000 0.220 0.000 0.876 504 D CB 1.020 41.954 40.800 0.224 0.000 1.176 504 D HN 0.362 nan 8.370 nan 0.000 0.446 505 R N 3.169 123.864 120.500 0.325 0.000 2.668 505 R HA 0.303 4.643 4.340 0.000 0.000 0.279 505 R C 1.259 177.610 176.300 0.085 0.000 0.976 505 R CA -0.832 55.381 56.100 0.188 0.000 0.978 505 R CB 1.691 32.036 30.300 0.074 0.000 1.133 505 R HN 0.334 nan 8.270 nan 0.000 0.484 506 K N 0.673 120.793 120.400 -0.466 0.000 1.965 506 K HA -0.108 4.212 4.320 0.000 0.000 0.214 506 K C 1.523 177.892 176.600 -0.386 0.000 1.046 506 K CA 1.259 56.982 56.287 -0.941 0.000 0.944 506 K CB -0.018 31.800 32.500 -1.136 0.000 0.726 506 K HN 0.482 nan 8.250 nan 0.000 0.441 507 H N 0.761 119.739 119.070 -0.152 0.000 2.548 507 H HA 0.081 4.637 4.556 0.000 0.000 0.265 507 H C -0.146 175.179 175.328 -0.006 0.000 0.969 507 H CA 0.591 56.600 56.048 -0.065 0.000 1.155 507 H CB 0.240 29.965 29.762 -0.062 0.000 1.394 507 H HN 0.242 nan 8.280 nan 0.000 0.570 508 K N -0.875 119.589 120.400 0.107 0.000 2.480 508 K HA 0.708 5.028 4.320 0.000 0.000 0.258 508 K C -0.519 176.142 176.600 0.103 0.000 0.990 508 K CA -1.126 55.220 56.287 0.097 0.000 0.857 508 K CB 2.202 34.751 32.500 0.082 0.000 1.384 508 K HN -0.109 nan 8.250 nan 0.000 0.446 509 A N 0.886 123.759 122.820 0.088 0.000 2.492 509 A HA 0.410 4.730 4.320 0.000 0.000 0.236 509 A C 0.341 177.979 177.584 0.089 0.000 1.078 509 A CA 0.260 52.349 52.037 0.087 0.000 0.773 509 A CB -0.286 18.751 19.000 0.061 0.000 1.023 509 A HN 0.840 nan 8.150 nan 0.000 0.504 510 A N 0.348 123.222 122.820 0.090 0.000 2.425 510 A HA 0.501 4.821 4.320 0.000 0.000 0.242 510 A C 0.373 177.989 177.584 0.054 0.000 1.077 510 A CA 0.376 52.462 52.037 0.083 0.000 0.781 510 A CB -0.240 18.803 19.000 0.070 0.000 1.020 510 A HN 2.108 nan 8.150 nan 0.000 0.494 511 V N -0.249 119.693 119.914 0.047 0.000 2.769 511 V HA 0.597 4.717 4.120 0.000 0.000 0.312 511 V C -0.460 175.648 176.094 0.023 0.000 1.061 511 V CA -0.859 61.459 62.300 0.030 0.000 0.931 511 V CB 1.400 33.238 31.823 0.025 0.000 1.010 511 V HN 0.874 nan 8.190 nan 0.000 0.433 512 Q N 2.948 122.759 119.800 0.018 0.000 2.303 512 Q HA 0.740 5.080 4.340 0.000 0.000 0.257 512 Q C -0.847 175.160 176.000 0.012 0.000 0.941 512 Q CA -0.440 55.373 55.803 0.017 0.000 0.931 512 Q CB 1.830 30.579 28.738 0.019 0.000 1.215 512 Q HN 0.864 nan 8.270 nan 0.000 0.437 513 I N -1.429 119.147 120.570 0.009 0.000 3.191 513 I HA 0.513 4.683 4.170 0.000 0.000 0.313 513 I C -1.040 175.077 176.117 0.001 0.000 1.193 513 I CA -1.209 60.090 61.300 -0.002 0.000 0.968 513 I CB 1.660 39.651 38.000 -0.015 0.000 1.262 513 I HN 0.214 nan 8.210 nan 0.000 0.456 514 K N 2.310 122.702 120.400 -0.014 0.000 2.248 514 K HA 0.765 5.085 4.320 0.000 0.000 0.281 514 K C -0.289 176.286 176.600 -0.041 0.000 1.054 514 K CA -0.539 55.736 56.287 -0.020 0.000 0.903 514 K CB 1.139 33.618 32.500 -0.035 0.000 1.077 514 K HN 0.949 nan 8.250 nan 0.000 0.474 515 A N 6.642 129.445 122.820 -0.028 0.000 2.524 515 A HA 0.193 4.513 4.320 0.000 0.000 0.250 515 A C -2.066 175.469 177.584 -0.081 0.000 1.078 515 A CA -1.002 51.011 52.037 -0.041 0.000 0.761 515 A CB -0.418 18.579 19.000 -0.005 0.000 1.012 515 A HN 0.627 nan 8.150 nan 0.000 0.500 516 P HA 0.229 nan 4.420 nan 0.000 0.272 516 P C -2.688 174.475 177.300 -0.229 0.000 1.240 516 P CA -1.475 61.513 63.100 -0.186 0.000 0.791 516 P CB -0.544 31.048 31.700 -0.180 0.000 0.978 517 P HA -0.021 nan 4.420 nan 0.000 0.265 517 P C -0.540 176.660 177.300 -0.167 0.000 1.167 517 P CA 1.180 63.799 63.100 -0.802 0.000 0.760 517 P CB 0.119 30.677 31.700 -1.903 0.000 0.783 518 L N 3.281 124.717 121.223 0.354 0.000 2.386 518 L HA 0.481 4.821 4.340 0.000 0.000 0.271 518 L C -0.087 177.218 176.870 0.725 0.000 0.993 518 L CA -0.781 54.378 54.840 0.532 0.000 0.819 518 L CB 1.453 43.745 42.059 0.389 0.000 1.294 518 L HN 0.168 nan 8.230 nan 0.000 0.414 519 L N 3.361 124.867 121.223 0.472 0.000 2.331 519 L HA 0.759 5.099 4.340 0.000 0.000 0.275 519 L C -0.722 176.269 176.870 0.200 0.000 1.022 519 L CA -0.971 54.035 54.840 0.276 0.000 0.812 519 L CB 2.230 44.356 42.059 0.112 0.000 1.257 519 L HN 0.261 nan 8.230 nan 0.000 0.435 520 V N 0.078 120.103 119.914 0.186 0.000 2.760 520 V HA 0.520 4.641 4.120 0.000 0.000 0.309 520 V C -0.095 176.075 176.094 0.127 0.000 1.077 520 V CA -0.637 61.698 62.300 0.057 0.000 0.910 520 V CB 2.289 34.018 31.823 -0.157 0.000 1.008 520 V HN 0.898 nan 8.190 nan 0.000 0.424 521 T N 0.241 114.819 114.554 0.040 0.000 2.925 521 T HA 0.869 5.219 4.350 0.000 0.000 0.285 521 T C -0.315 174.405 174.700 0.033 0.000 1.021 521 T CA -0.764 61.372 62.100 0.061 0.000 1.042 521 T CB 1.866 70.746 68.868 0.020 0.000 1.037 521 T HN 0.911 nan 8.240 nan 0.000 0.481 522 S N -0.220 115.531 115.700 0.085 0.000 2.597 522 S HA 0.306 4.776 4.470 0.000 0.000 0.274 522 S C -0.317 174.340 174.600 0.096 0.000 1.132 522 S CA -0.859 57.404 58.200 0.105 0.000 0.835 522 S CB 0.823 64.201 63.200 0.297 0.000 1.092 522 S HN 0.820 nan 8.310 nan 0.000 0.457 523 N N 0.927 119.671 118.700 0.074 0.000 2.398 523 N HA 0.219 4.959 4.740 0.000 0.000 0.188 523 N C -0.352 175.188 175.510 0.050 0.000 1.122 523 N CA 0.402 53.485 53.050 0.056 0.000 0.866 523 N CB 0.169 38.683 38.487 0.046 0.000 0.970 523 N HN 0.418 nan 8.380 nan 0.000 0.462 524 I N 0.769 121.385 120.570 0.077 0.000 2.339 524 I HA 0.060 4.230 4.170 0.000 0.000 0.290 524 I C -0.375 175.715 176.117 -0.045 0.000 0.994 524 I CA -0.587 60.725 61.300 0.020 0.000 1.191 524 I CB 1.346 39.330 38.000 -0.028 0.000 1.343 524 I HN -0.132 nan 8.210 nan 0.000 0.458 525 D N 5.967 126.325 120.400 -0.070 0.000 2.365 525 D HA 0.098 4.738 4.640 0.000 0.000 0.237 525 D C 1.100 177.276 176.300 -0.207 0.000 1.190 525 D CA -0.179 53.736 54.000 -0.143 0.000 0.867 525 D CB 1.462 42.206 40.800 -0.093 0.000 1.050 525 D HN 0.375 nan 8.370 nan 0.000 0.491 526 V N 2.391 122.053 119.914 -0.420 0.000 2.548 526 V HA -0.186 3.934 4.120 0.000 0.000 0.249 526 V C 1.807 177.779 176.094 -0.203 0.000 1.055 526 V CA 0.996 63.064 62.300 -0.387 0.000 1.065 526 V CB -0.528 30.789 31.823 -0.843 0.000 0.681 526 V HN 0.442 nan 8.190 nan 0.000 0.462 527 Q N 1.426 120.995 119.800 -0.385 0.000 2.230 527 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 527 Q C 2.253 177.896 176.000 -0.594 0.000 0.963 527 Q CA 1.771 57.146 55.803 -0.715 0.000 0.866 527 Q CB -0.353 28.108 28.738 -0.460 0.000 0.931 527 Q HN 0.758 nan 8.270 nan 0.000 0.452 528 A N 0.633 123.295 122.820 -0.264 0.000 2.251 528 A HA 0.049 4.369 4.320 0.000 0.000 0.209 528 A C 0.405 177.965 177.584 -0.040 0.000 1.187 528 A CA 0.042 51.998 52.037 -0.134 0.000 0.823 528 A CB 0.194 19.140 19.000 -0.090 0.000 0.846 528 A HN 0.098 nan 8.150 nan 0.000 0.486 529 E N -0.393 119.821 120.200 0.024 0.000 2.183 529 E HA 0.308 4.658 4.350 0.000 0.000 0.271 529 E C 0.066 176.738 176.600 0.120 0.000 0.919 529 E CA -0.482 55.956 56.400 0.063 0.000 0.781 529 E CB 1.146 30.898 29.700 0.087 0.000 1.140 529 E HN 0.142 nan 8.360 nan 0.000 0.402 530 D N 2.897 123.294 120.400 -0.004 0.000 2.162 530 D HA -0.088 4.552 4.640 0.000 0.000 0.203 530 D C 1.345 177.574 176.300 -0.119 0.000 0.967 530 D CA 0.632 54.620 54.000 -0.021 0.000 0.840 530 D CB 0.349 41.127 40.800 -0.038 0.000 0.972 530 D HN 0.512 nan 8.370 nan 0.000 0.482 531 R N -0.312 120.033 120.500 -0.260 0.000 2.328 531 R HA -0.100 4.240 4.340 0.000 0.000 0.207 531 R C 0.601 176.705 176.300 -0.326 0.000 1.056 531 R CA 0.778 56.668 56.100 -0.350 0.000 1.016 531 R CB -0.593 29.418 30.300 -0.481 0.000 0.872 531 R HN 0.302 nan 8.270 nan 0.000 0.471 532 Y N 0.558 120.864 120.300 0.010 0.000 2.736 532 Y HA 0.212 4.762 4.550 0.000 0.000 0.293 532 Y C 1.414 177.196 175.900 -0.197 0.000 1.062 532 Y CA -0.798 57.301 58.100 -0.002 0.000 1.247 532 Y CB 0.553 39.024 38.460 0.018 0.000 1.200 532 Y HN -0.038 nan 8.280 nan 0.000 0.552 533 L N -0.317 120.783 121.223 -0.205 0.000 2.042 533 L HA -0.285 4.055 4.340 0.000 0.000 0.210 533 L C 2.260 178.920 176.870 -0.350 0.000 1.076 533 L CA 1.826 56.328 54.840 -0.563 0.000 0.749 533 L CB -0.252 41.655 42.059 -0.253 0.000 0.893 533 L HN 0.445 nan 8.230 nan 0.000 0.432 534 Y N -0.085 120.124 120.300 -0.151 0.000 2.256 534 Y HA -0.267 4.283 4.550 0.000 0.000 0.288 534 Y C 2.146 178.044 175.900 -0.002 0.000 1.155 534 Y CA 1.772 59.845 58.100 -0.045 0.000 1.203 534 Y CB -0.084 38.389 38.460 0.022 0.000 0.980 534 Y HN 0.172 nan 8.280 nan 0.000 0.530 535 L N -1.449 119.854 121.223 0.134 0.000 2.217 535 L HA -0.201 4.139 4.340 0.000 0.000 0.211 535 L C 2.222 179.150 176.870 0.096 0.000 1.107 535 L CA 1.011 55.927 54.840 0.127 0.000 0.783 535 L CB -0.749 41.371 42.059 0.101 0.000 0.919 535 L HN 0.375 nan 8.230 nan 0.000 0.442 536 H N -0.059 118.979 119.070 -0.053 0.000 2.289 536 H HA -0.179 4.377 4.556 0.000 0.000 0.296 536 H C 2.404 177.675 175.328 -0.095 0.000 1.091 536 H CA 1.540 57.537 56.048 -0.085 0.000 1.274 536 H CB -0.012 29.710 29.762 -0.067 0.000 1.364 536 H HN 0.413 nan 8.280 nan 0.000 0.490 537 S N 0.459 116.173 115.700 0.024 0.000 2.607 537 S HA 0.029 4.499 4.470 0.000 0.000 0.224 537 S C 1.698 176.268 174.600 -0.050 0.000 0.969 537 S CA 0.474 58.649 58.200 -0.042 0.000 0.927 537 S CB 0.193 63.338 63.200 -0.092 0.000 0.772 537 S HN 0.267 nan 8.310 nan 0.000 0.533 538 R N -0.028 120.455 120.500 -0.029 0.000 2.446 538 R HA 0.407 4.747 4.340 0.000 0.000 0.254 538 R C -0.802 175.535 176.300 0.061 0.000 0.918 538 R CA 0.127 56.236 56.100 0.015 0.000 1.069 538 R CB 1.165 31.488 30.300 0.038 0.000 1.194 538 R HN 0.267 nan 8.270 nan 0.000 0.534 539 V N 1.824 121.756 119.914 0.030 0.000 2.444 539 V HA 0.297 4.417 4.120 0.000 0.000 0.294 539 V C -0.538 175.537 176.094 -0.032 0.000 1.022 539 V CA -0.886 61.431 62.300 0.027 0.000 0.850 539 V CB 1.750 33.558 31.823 -0.025 0.000 0.992 539 V HN 0.125 nan 8.190 nan 0.000 0.426 540 Q N 2.714 122.512 119.800 -0.005 0.000 2.322 540 Q HA 0.458 4.798 4.340 0.000 0.000 0.256 540 Q C -0.284 175.599 176.000 -0.194 0.000 0.960 540 Q CA -0.238 55.504 55.803 -0.102 0.000 0.934 540 Q CB 1.549 30.275 28.738 -0.019 0.000 1.200 540 Q HN 0.727 nan 8.270 nan 0.000 0.435 541 T N 2.532 116.866 114.554 -0.367 0.000 2.902 541 T HA 0.595 4.945 4.350 0.000 0.000 0.283 541 T C -0.736 173.564 174.700 -0.666 0.000 1.009 541 T CA -0.310 61.571 62.100 -0.365 0.000 1.051 541 T CB 0.496 69.200 68.868 -0.274 0.000 0.999 541 T HN 0.276 nan 8.240 nan 0.000 0.474 542 F N 2.416 122.171 119.950 -0.325 0.000 2.562 542 F HA 0.407 4.934 4.527 0.000 0.000 0.319 542 F C 0.355 176.108 175.800 -0.078 0.000 1.154 542 F CA -1.263 56.627 58.000 -0.183 0.000 0.931 542 F CB 1.540 40.388 39.000 -0.254 0.000 1.198 542 F HN 0.245 nan 8.300 nan 0.000 0.444 543 R N 2.793 123.408 120.500 0.192 0.000 2.254 543 R HA 0.495 4.835 4.340 0.000 0.000 0.318 543 R C -1.620 174.957 176.300 0.461 0.000 1.031 543 R CA -0.421 55.800 56.100 0.200 0.000 0.905 543 R CB 0.671 31.013 30.300 0.069 0.000 1.050 543 R HN 0.282 nan 8.270 nan 0.000 0.456 544 F N 1.728 121.697 119.950 0.030 0.000 2.427 544 F HA 0.304 4.831 4.527 0.000 0.000 0.346 544 F C 1.118 176.878 175.800 -0.068 0.000 1.120 544 F CA -1.198 56.779 58.000 -0.039 0.000 1.033 544 F CB 1.565 40.575 39.000 0.018 0.000 1.126 544 F HN 0.488 nan 8.300 nan 0.000 0.462 545 E N 0.917 121.120 120.200 0.005 0.000 2.539 545 E HA 0.073 4.423 4.350 0.000 0.000 0.215 545 E C -0.115 176.420 176.600 -0.109 0.000 0.965 545 E CA 0.166 56.542 56.400 -0.040 0.000 1.019 545 E CB 0.653 30.312 29.700 -0.068 0.000 1.059 545 E HN 0.500 nan 8.360 nan 0.000 0.496 546 Q N 2.151 121.811 119.800 -0.233 0.000 2.290 546 Q HA 0.350 4.690 4.340 0.000 0.000 0.259 546 Q C -2.338 173.616 176.000 -0.077 0.000 0.941 546 Q CA -2.438 53.157 55.803 -0.348 0.000 0.912 546 Q CB 1.577 29.663 28.738 -1.086 0.000 1.244 546 Q HN -0.019 nan 8.270 nan 0.000 0.441 547 P HA 0.048 nan 4.420 nan 0.000 0.267 547 P C -0.525 176.947 177.300 0.286 0.000 1.200 547 P CA -0.142 63.053 63.100 0.159 0.000 0.772 547 P CB 0.637 32.418 31.700 0.135 0.000 0.855 548 C N 1.659 121.104 119.300 0.242 0.000 3.002 548 C HA 0.460 4.920 4.460 0.000 0.000 0.248 548 C C 0.257 175.350 174.990 0.170 0.000 1.153 548 C CA -0.162 59.022 59.018 0.276 0.000 1.502 548 C CB -0.475 27.465 27.740 0.334 0.000 1.805 548 C HN 0.616 nan 8.230 nan 0.000 0.450 549 T N 1.119 115.750 114.554 0.128 0.000 3.187 549 T HA 0.468 4.818 4.350 0.000 0.000 0.328 549 T C -1.905 172.825 174.700 0.050 0.000 0.951 549 T CA 0.109 62.258 62.100 0.082 0.000 1.049 549 T CB 0.584 69.499 68.868 0.079 0.000 1.015 549 T HN 0.614 nan 8.240 nan 0.000 0.461 550 D N 3.057 123.476 120.400 0.032 0.000 2.964 550 D HA 0.401 5.041 4.640 0.000 0.000 0.234 550 D C 0.016 176.321 176.300 0.009 0.000 1.223 550 D CA -0.484 53.522 54.000 0.011 0.000 0.889 550 D CB 2.020 42.814 40.800 -0.011 0.000 1.609 550 D HN 0.558 nan 8.370 nan 0.000 0.523 557 F N 1.774 121.686 119.950 -0.063 0.000 2.427 557 F HA 0.592 5.119 4.527 0.000 0.000 0.346 557 F C 0.606 176.315 175.800 -0.151 0.000 1.120 557 F CA -0.535 57.397 58.000 -0.112 0.000 1.033 557 F CB 1.479 40.417 39.000 -0.103 0.000 1.126 557 F HN -0.209 nan 8.300 nan 0.000 0.462 558 N N 4.230 122.923 118.700 -0.012 0.000 2.710 558 N HA 0.208 4.948 4.740 0.000 0.000 0.244 558 N C -1.065 174.390 175.510 -0.091 0.000 1.321 558 N CA -0.277 52.738 53.050 -0.057 0.000 0.758 558 N CB 0.537 38.993 38.487 -0.052 0.000 1.284 558 N HN 0.325 nan 8.380 nan 0.000 0.530 559 I N 2.010 122.493 120.570 -0.145 0.000 2.742 559 I HA -0.019 4.151 4.170 0.000 0.000 0.287 559 I C 1.500 177.573 176.117 -0.073 0.000 1.186 559 I CA 0.469 61.658 61.300 -0.185 0.000 1.417 559 I CB -0.618 37.213 38.000 -0.282 0.000 1.377 559 I HN 0.361 nan 8.210 nan 0.000 0.556 560 T N 1.267 115.780 114.554 -0.068 0.000 2.923 560 T HA 0.296 4.646 4.350 0.000 0.000 0.281 560 T C 0.818 175.593 174.700 0.125 0.000 0.995 560 T CA -0.681 61.422 62.100 0.006 0.000 0.985 560 T CB 1.877 70.739 68.868 -0.009 0.000 1.114 560 T HN 0.450 nan 8.240 nan 0.000 0.548 561 D N 0.437 120.935 120.400 0.162 0.000 2.144 561 D HA 0.038 4.678 4.640 0.000 0.000 0.200 561 D C 2.258 178.764 176.300 0.343 0.000 0.978 561 D CA 1.546 55.756 54.000 0.351 0.000 0.833 561 D CB -0.626 40.338 40.800 0.273 0.000 0.961 561 D HN 0.719 nan 8.370 nan 0.000 0.470 562 A N 0.775 123.712 122.820 0.195 0.000 1.969 562 A HA -0.153 4.167 4.320 0.000 0.000 0.218 562 A C 1.766 179.433 177.584 0.138 0.000 1.169 562 A CA 1.304 53.444 52.037 0.171 0.000 0.635 562 A CB -0.236 18.829 19.000 0.108 0.000 0.810 562 A HN 0.025 nan 8.150 nan 0.000 0.445 563 D N -0.704 119.726 120.400 0.050 0.000 2.092 563 D HA -0.198 4.442 4.640 0.000 0.000 0.193 563 D C 1.683 177.950 176.300 -0.056 0.000 0.994 563 D CA 1.276 55.239 54.000 -0.063 0.000 0.828 563 D CB -0.443 40.208 40.800 -0.248 0.000 0.963 563 D HN 0.747 nan 8.370 nan 0.000 0.450 564 W N 1.687 122.978 121.300 -0.015 0.000 2.363 564 W HA -0.086 4.574 4.660 0.000 0.000 0.296 564 W C 2.565 179.024 176.519 -0.101 0.000 1.212 564 W CA 0.619 57.858 57.345 -0.177 0.000 1.260 564 W CB -0.110 28.937 29.460 -0.688 0.000 1.131 564 W HN -0.044 nan 8.180 nan 0.000 0.530 565 K N 0.270 120.775 120.400 0.175 0.000 2.009 565 K HA -0.249 4.071 4.320 0.000 0.000 0.210 565 K C 2.319 179.140 176.600 0.370 0.000 1.049 565 K CA 1.914 58.418 56.287 0.363 0.000 0.929 565 K CB -0.674 32.066 32.500 0.400 0.000 0.714 565 K HN 0.034 nan 8.250 nan 0.000 0.440 566 S N -0.025 115.859 115.700 0.307 0.000 2.370 566 S HA -0.195 4.275 4.470 0.000 0.000 0.226 566 S C 1.792 176.588 174.600 0.326 0.000 1.033 566 S CA 1.318 59.695 58.200 0.294 0.000 1.011 566 S CB -0.536 62.852 63.200 0.312 0.000 0.852 566 S HN 0.465 nan 8.310 nan 0.000 0.457 567 F N 0.952 121.060 119.950 0.262 0.000 2.069 567 F HA -0.079 4.448 4.527 0.000 0.000 0.298 567 F C 1.687 177.572 175.800 0.142 0.000 1.113 567 F CA 1.961 60.090 58.000 0.216 0.000 1.214 567 F CB -0.557 38.542 39.000 0.166 0.000 0.978 567 F HN 0.291 nan 8.300 nan 0.000 0.474 568 F N -0.454 119.762 119.950 0.444 0.000 2.146 568 F HA -0.155 4.372 4.527 0.000 0.000 0.298 568 F C 2.356 178.375 175.800 0.366 0.000 1.096 568 F CA 1.312 59.559 58.000 0.411 0.000 1.275 568 F CB -0.949 38.392 39.000 0.568 0.000 1.008 568 F HN -0.240 nan 8.300 nan 0.000 0.480 569 V N -0.053 120.124 119.914 0.437 0.000 2.469 569 V HA -0.272 3.848 4.120 0.000 0.000 0.251 569 V C 2.486 178.627 176.094 0.079 0.000 1.064 569 V CA 1.813 64.240 62.300 0.211 0.000 1.066 569 V CB -0.476 31.415 31.823 0.114 0.000 0.667 569 V HN 0.270 nan 8.190 nan 0.000 0.461 570 R N -0.754 119.711 120.500 -0.059 0.000 2.156 570 R HA 0.154 4.494 4.340 0.000 0.000 0.207 570 R C 1.588 177.701 176.300 -0.313 0.000 1.040 570 R CA 0.677 56.608 56.100 -0.281 0.000 1.013 570 R CB 0.160 30.075 30.300 -0.641 0.000 0.931 570 R HN 0.430 nan 8.270 nan 0.000 0.465 571 L N -0.085 120.943 121.223 -0.324 0.000 2.769 571 L HA 0.073 4.413 4.340 0.000 0.000 0.240 571 L C 1.614 178.418 176.870 -0.110 0.000 1.163 571 L CA -0.416 54.220 54.840 -0.339 0.000 0.962 571 L CB -0.150 41.524 42.059 -0.642 0.000 1.258 571 L HN 0.320 nan 8.230 nan 0.000 0.513 572 W N 2.169 123.393 121.300 -0.127 0.000 2.304 572 W HA -0.241 4.419 4.660 0.000 0.000 0.315 572 W C 1.781 178.290 176.519 -0.016 0.000 1.233 572 W CA 2.308 59.652 57.345 -0.002 0.000 1.261 572 W CB -0.124 29.357 29.460 0.036 0.000 1.150 572 W HN 0.315 nan 8.180 nan 0.000 0.494 573 G N 0.705 109.600 108.800 0.159 0.000 2.421 573 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 573 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 573 G C 1.555 176.432 174.900 -0.037 0.000 1.171 573 G CA 0.952 46.090 45.100 0.064 0.000 0.775 573 G HN 0.216 nan 8.290 nan 0.000 0.543 574 R N 0.095 120.552 120.500 -0.072 0.000 2.280 574 R HA 0.130 4.470 4.340 0.000 0.000 0.207 574 R C 1.840 178.079 176.300 -0.102 0.000 1.043 574 R CA 0.348 56.395 56.100 -0.088 0.000 1.006 574 R CB -0.329 29.902 30.300 -0.115 0.000 0.885 574 R HN 0.382 nan 8.270 nan 0.000 0.467 575 L N 0.613 121.753 121.223 -0.138 0.000 2.607 575 L HA 0.095 4.435 4.340 0.000 0.000 0.228 575 L C 0.030 176.809 176.870 -0.152 0.000 1.123 575 L CA -0.050 54.704 54.840 -0.142 0.000 0.890 575 L CB -0.095 41.864 42.059 -0.165 0.000 1.103 575 L HN 0.061 nan 8.230 nan 0.000 0.468 576 D N 0.396 120.708 120.400 -0.148 0.000 2.870 576 D HA -0.216 4.424 4.640 0.000 0.000 0.228 576 D C 0.329 176.517 176.300 -0.187 0.000 1.147 576 D CA 0.682 54.609 54.000 -0.122 0.000 0.757 576 D CB -1.132 39.625 40.800 -0.071 0.000 1.091 576 D HN 0.262 nan 8.370 nan 0.000 0.429 577 L N 0.176 121.163 121.223 -0.393 0.000 2.805 577 L HA 0.332 4.672 4.340 0.000 0.000 0.237 577 L C 1.035 177.743 176.870 -0.269 0.000 1.252 577 L CA -0.069 54.427 54.840 -0.573 0.000 1.064 577 L CB -0.170 41.079 42.059 -1.350 0.000 1.361 577 L HN 0.148 nan 8.230 nan 0.000 0.474 578 I N 0.000 120.552 120.570 -0.030 0.000 2.984 578 I HA 0.000 4.170 4.170 0.000 0.000 0.288 578 I CA 0.000 61.398 61.300 0.164 0.000 1.566 578 I CB 0.000 38.100 38.000 0.167 0.000 1.214 578 I HN 0.000 nan 8.210 nan 0.000 0.494