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 2dvc_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF 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 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.869 175.900 -0.052 0.000 1.272 342 Y CA 0.000 57.954 58.100 -0.244 0.000 1.940 342 Y CB 0.000 38.399 38.460 -0.101 0.000 1.050 343 T N 2.135 117.090 114.554 0.669 0.000 3.091 343 T HA -0.247 4.136 4.350 0.055 0.000 0.263 343 T C 0.494 175.418 174.700 0.373 0.000 1.200 343 T CA 1.497 64.026 62.100 0.715 0.000 1.133 343 T CB -0.745 68.306 68.868 0.305 0.000 0.739 343 T HN 0.148 nan 8.240 nan 0.000 0.637 344 R N 0.537 121.227 120.500 0.317 0.000 2.294 344 R HA 0.477 4.850 4.340 0.055 0.000 0.319 344 R C -1.349 175.075 176.300 0.206 0.000 0.984 344 R CA -0.483 55.720 56.100 0.171 0.000 0.861 344 R CB 1.048 31.398 30.300 0.083 0.000 1.104 344 R HN -0.002 nan 8.270 nan 0.000 0.451 345 V N 5.409 125.389 119.914 0.111 0.000 2.459 345 V HA 0.298 4.451 4.120 0.055 0.000 0.295 345 V C -0.380 175.745 176.094 0.050 0.000 1.029 345 V CA -0.789 61.575 62.300 0.107 0.000 0.874 345 V CB 1.870 33.762 31.823 0.115 0.000 0.985 345 V HN 0.538 nan 8.190 nan 0.000 0.438 346 V N 4.876 124.819 119.914 0.048 0.000 2.364 346 V HA 0.289 4.442 4.120 0.055 0.000 0.272 346 V C -0.268 175.858 176.094 0.054 0.000 1.036 346 V CA -0.502 61.814 62.300 0.025 0.000 0.880 346 V CB 1.205 33.021 31.823 -0.012 0.000 0.991 346 V HN 0.836 nan 8.190 nan 0.000 0.460 347 W N 5.302 126.550 121.300 -0.087 0.000 2.376 347 W HA 0.382 5.074 4.660 0.054 0.000 0.322 347 W C -0.301 176.207 176.519 -0.020 0.000 1.160 347 W CA -0.753 56.576 57.345 -0.026 0.000 1.218 347 W CB 1.732 31.194 29.460 0.003 0.000 1.205 347 W HN 0.548 nan 8.180 nan 0.000 0.559 348 c N 5.987 124.459 118.600 -0.215 0.000 2.265 348 c HA 0.705 5.308 4.570 0.055 0.000 0.332 348 c C 0.412 174.537 174.090 0.058 0.000 1.248 348 c CA -0.274 56.000 56.329 -0.091 0.000 1.727 348 c CB -1.045 41.341 42.510 -0.207 0.000 2.348 348 c HN 0.570 nan 8.230 nan 0.000 0.519 349 A N 5.229 128.120 122.820 0.118 0.000 2.306 349 A HA 0.665 5.019 4.320 0.055 0.000 0.314 349 A C -0.479 177.122 177.584 0.029 0.000 1.164 349 A CA -0.318 51.797 52.037 0.130 0.000 0.822 349 A CB 0.715 19.796 19.000 0.134 0.000 1.130 349 A HN 0.805 nan 8.150 nan 0.000 0.496 350 V N 2.620 122.542 119.914 0.013 0.000 2.318 350 V HA 0.632 4.785 4.120 0.055 0.000 0.271 350 V C 0.798 176.857 176.094 -0.057 0.000 1.030 350 V CA 0.829 63.102 62.300 -0.046 0.000 0.844 350 V CB -0.330 31.451 31.823 -0.071 0.000 1.015 350 V HN 1.928 nan 8.190 nan 0.000 0.460 351 G N 7.120 115.883 108.800 -0.063 0.000 2.699 351 G HA2 -0.083 3.910 3.960 0.055 0.000 0.686 351 G HA3 -0.083 3.910 3.960 0.055 0.000 0.686 351 G C -1.609 173.274 174.900 -0.029 0.000 1.301 351 G CA -0.229 44.831 45.100 -0.066 0.000 0.816 351 G HN 0.487 nan 8.290 nan 0.000 0.595 352 P HA -0.075 nan 4.420 nan 0.000 0.220 352 P C 1.192 178.497 177.300 0.008 0.000 1.148 352 P CA 1.754 64.849 63.100 -0.009 0.000 0.803 352 P CB 0.161 31.853 31.700 -0.013 0.000 0.782 353 E N 0.287 120.493 120.200 0.011 0.000 2.107 353 E HA -0.120 4.263 4.350 0.055 0.000 0.191 353 E C 2.045 178.674 176.600 0.050 0.000 0.982 353 E CA 0.781 57.201 56.400 0.032 0.000 0.809 353 E CB -0.165 29.559 29.700 0.039 0.000 0.756 353 E HN 0.441 nan 8.360 nan 0.000 0.459 354 E N 0.710 120.939 120.200 0.050 0.000 2.274 354 E HA -0.165 4.218 4.350 0.055 0.000 0.194 354 E C 2.070 178.720 176.600 0.084 0.000 0.996 354 E CA 0.340 56.785 56.400 0.075 0.000 0.840 354 E CB 0.080 29.828 29.700 0.079 0.000 0.772 354 E HN 0.244 nan 8.360 nan 0.000 0.491 355 Q N 1.744 121.579 119.800 0.058 0.000 2.016 355 Q HA -0.226 4.147 4.340 0.055 0.000 0.200 355 Q C 2.137 178.167 176.000 0.050 0.000 0.978 355 Q CA 1.954 57.789 55.803 0.054 0.000 0.833 355 Q CB 0.005 28.759 28.738 0.027 0.000 0.895 355 Q HN 0.054 nan 8.270 nan 0.000 0.427 356 K N 0.700 121.125 120.400 0.041 0.000 2.097 356 K HA -0.197 4.156 4.320 0.055 0.000 0.206 356 K C 1.954 178.584 176.600 0.051 0.000 1.049 356 K CA 1.887 58.195 56.287 0.035 0.000 0.933 356 K CB -0.230 32.289 32.500 0.032 0.000 0.717 356 K HN 0.093 nan 8.250 nan 0.000 0.442 357 K N 0.256 120.705 120.400 0.081 0.000 2.057 357 K HA -0.127 4.226 4.320 0.055 0.000 0.206 357 K C 2.116 178.796 176.600 0.134 0.000 1.050 357 K CA 1.396 57.758 56.287 0.123 0.000 0.935 357 K CB -0.452 32.129 32.500 0.135 0.000 0.715 357 K HN 0.362 nan 8.250 nan 0.000 0.439 358 c N 1.706 120.388 118.600 0.137 0.000 2.425 358 c HA -0.080 4.523 4.570 0.055 0.000 0.277 358 c C 2.559 176.683 174.090 0.057 0.000 1.280 358 c CA 1.143 57.578 56.329 0.177 0.000 1.744 358 c CB -0.772 41.845 42.510 0.178 0.000 1.989 358 c HN 0.556 nan 8.230 nan 0.000 0.491 359 Q N -0.365 119.439 119.800 0.008 0.000 2.124 359 Q HA -0.250 4.123 4.340 0.055 0.000 0.202 359 Q C 2.276 178.205 176.000 -0.118 0.000 0.977 359 Q CA 1.753 57.526 55.803 -0.050 0.000 0.850 359 Q CB -0.246 28.474 28.738 -0.031 0.000 0.901 359 Q HN 0.749 nan 8.270 nan 0.000 0.429 360 Q N -0.476 119.241 119.800 -0.137 0.000 2.079 360 Q HA -0.188 4.185 4.340 0.055 0.000 0.200 360 Q C 1.746 177.380 176.000 -0.612 0.000 0.974 360 Q CA 1.226 56.855 55.803 -0.290 0.000 0.840 360 Q CB -0.223 28.388 28.738 -0.211 0.000 0.898 360 Q HN 0.452 nan 8.270 nan 0.000 0.430 361 W N 0.892 121.637 121.300 -0.926 0.000 2.358 361 W HA -0.168 4.526 4.660 0.056 0.000 0.303 361 W C 2.491 178.643 176.519 -0.612 0.000 1.208 361 W CA 1.551 58.231 57.345 -1.109 0.000 1.274 361 W CB -0.882 28.249 29.460 -0.547 0.000 1.138 361 W HN 0.034 nan 8.180 nan 0.000 0.515 362 S N -0.172 115.341 115.700 -0.311 0.000 2.359 362 S HA -0.319 4.184 4.470 0.055 0.000 0.224 362 S C 2.004 176.465 174.600 -0.233 0.000 1.035 362 S CA 2.018 60.026 58.200 -0.320 0.000 1.018 362 S CB -0.690 62.386 63.200 -0.208 0.000 0.876 362 S HN 0.526 nan 8.310 nan 0.000 0.448 363 Q N -0.126 119.549 119.800 -0.208 0.000 2.030 363 Q HA -0.163 4.210 4.340 0.055 0.000 0.204 363 Q C 2.210 178.130 176.000 -0.135 0.000 0.986 363 Q CA 1.727 57.440 55.803 -0.151 0.000 0.843 363 Q CB -0.210 28.444 28.738 -0.140 0.000 0.904 363 Q HN 0.490 nan 8.270 nan 0.000 0.420 364 Q N -0.168 119.499 119.800 -0.223 0.000 2.364 364 Q HA -0.075 4.298 4.340 0.055 0.000 0.207 364 Q C 1.889 177.932 176.000 0.072 0.000 0.970 364 Q CA 1.383 57.112 55.803 -0.122 0.000 0.888 364 Q CB 0.115 28.637 28.738 -0.360 0.000 0.951 364 Q HN 0.467 nan 8.270 nan 0.000 0.469 365 S N -1.217 114.474 115.700 -0.016 0.000 2.575 365 S HA 0.244 4.748 4.470 0.055 0.000 0.215 365 S C 1.191 175.820 174.600 0.047 0.000 0.966 365 S CA 0.306 58.567 58.200 0.103 0.000 0.911 365 S CB 0.052 63.220 63.200 -0.054 0.000 0.780 365 S HN 0.383 nan 8.310 nan 0.000 0.514 366 G N 1.317 110.125 108.800 0.013 0.000 2.338 366 G HA2 -0.285 3.708 3.960 0.055 0.000 0.296 366 G HA3 -0.285 3.708 3.960 0.055 0.000 0.296 366 G C 0.329 175.222 174.900 -0.011 0.000 1.040 366 G CA 0.357 45.463 45.100 0.010 0.000 1.004 366 G HN 0.599 nan 8.290 nan 0.000 0.509 367 Q N -2.165 117.604 119.800 -0.052 0.000 2.362 367 Q HA -0.192 4.181 4.340 0.055 0.000 0.220 367 Q C 1.576 177.542 176.000 -0.056 0.000 0.713 367 Q CA 1.790 57.556 55.803 -0.061 0.000 1.345 367 Q CB -1.577 27.142 28.738 -0.032 0.000 1.570 367 Q HN 0.671 nan 8.270 nan 0.000 0.701 368 N N -0.893 117.779 118.700 -0.047 0.000 2.453 368 N HA 0.008 4.781 4.740 0.055 0.000 0.183 368 N C -0.129 175.324 175.510 -0.096 0.000 1.041 368 N CA 0.938 53.976 53.050 -0.020 0.000 0.900 368 N CB 0.442 38.955 38.487 0.042 0.000 0.961 368 N HN 0.133 nan 8.380 nan 0.000 0.443 369 V N 0.090 119.865 119.914 -0.232 0.000 2.638 369 V HA 0.351 4.504 4.120 0.055 0.000 0.306 369 V C -0.154 175.753 176.094 -0.312 0.000 1.052 369 V CA -0.587 61.483 62.300 -0.383 0.000 0.885 369 V CB 2.229 33.485 31.823 -0.946 0.000 0.999 369 V HN -0.104 nan 8.190 nan 0.000 0.424 370 T N 3.148 117.589 114.554 -0.188 0.000 2.924 370 T HA 0.553 4.937 4.350 0.055 0.000 0.291 370 T C -0.703 173.963 174.700 -0.056 0.000 1.045 370 T CA -0.302 61.730 62.100 -0.113 0.000 1.015 370 T CB 1.538 70.368 68.868 -0.064 0.000 1.103 370 T HN 0.735 nan 8.240 nan 0.000 0.496 371 c N 1.987 120.570 118.600 -0.028 0.000 2.493 371 c HA 0.978 5.581 4.570 0.055 0.000 0.326 371 c C 0.370 174.468 174.090 0.013 0.000 1.200 371 c CA -0.814 55.531 56.329 0.027 0.000 1.739 371 c CB 0.491 43.023 42.510 0.038 0.000 2.300 371 c HN 1.026 nan 8.230 nan 0.000 0.500 372 A N 1.750 124.583 122.820 0.023 0.000 2.454 372 A HA 0.950 5.303 4.320 0.055 0.000 0.302 372 A C -0.530 177.053 177.584 -0.002 0.000 1.079 372 A CA -0.285 51.746 52.037 -0.010 0.000 0.731 372 A CB 1.322 20.300 19.000 -0.036 0.000 1.299 372 A HN 0.815 nan 8.150 nan 0.000 0.413 373 T N 0.320 114.863 114.554 -0.019 0.000 2.900 373 T HA 0.800 5.183 4.350 0.055 0.000 0.295 373 T C -0.347 174.327 174.700 -0.044 0.000 1.044 373 T CA 0.150 62.238 62.100 -0.020 0.000 0.995 373 T CB 1.802 70.664 68.868 -0.011 0.000 1.072 373 T HN 1.632 nan 8.240 nan 0.000 0.473 374 A N 0.612 123.400 122.820 -0.054 0.000 2.566 374 A HA 0.756 5.109 4.320 0.055 0.000 0.292 374 A C 0.605 178.147 177.584 -0.071 0.000 1.112 374 A CA -0.697 51.298 52.037 -0.070 0.000 0.707 374 A CB 1.288 20.232 19.000 -0.093 0.000 1.302 374 A HN 0.645 nan 8.150 nan 0.000 0.409 375 S N -0.017 115.640 115.700 -0.072 0.000 2.593 375 S HA 0.252 4.755 4.470 0.055 0.000 0.217 375 S C 0.437 174.982 174.600 -0.092 0.000 0.966 375 S CA 0.925 59.079 58.200 -0.076 0.000 0.914 375 S CB -0.357 62.807 63.200 -0.060 0.000 0.776 375 S HN 1.336 nan 8.310 nan 0.000 0.523 376 T N -3.689 110.806 114.554 -0.098 0.000 2.830 376 T HA 0.267 4.650 4.350 0.055 0.000 0.322 376 T C 0.656 175.269 174.700 -0.145 0.000 1.501 376 T CA -0.599 61.438 62.100 -0.106 0.000 1.036 376 T CB 0.986 69.817 68.868 -0.061 0.000 1.379 376 T HN -0.222 nan 8.240 nan 0.000 0.493 377 T N 0.913 115.341 114.554 -0.209 0.000 2.746 377 T HA -0.098 4.285 4.350 0.055 0.000 0.267 377 T C 1.455 175.986 174.700 -0.282 0.000 1.039 377 T CA 1.730 63.613 62.100 -0.362 0.000 1.142 377 T CB -0.564 67.788 68.868 -0.859 0.000 0.866 377 T HN 0.697 nan 8.240 nan 0.000 0.444 378 D N 1.201 121.506 120.400 -0.159 0.000 2.123 378 D HA -0.112 4.561 4.640 0.055 0.000 0.196 378 D C 1.959 178.179 176.300 -0.133 0.000 0.992 378 D CA 1.088 55.073 54.000 -0.024 0.000 0.833 378 D CB -0.363 40.522 40.800 0.141 0.000 0.954 378 D HN 0.300 nan 8.370 nan 0.000 0.455 379 D N -0.152 120.170 120.400 -0.130 0.000 2.117 379 D HA -0.110 4.563 4.640 0.055 0.000 0.197 379 D C 2.243 178.425 176.300 -0.197 0.000 0.987 379 D CA 0.496 54.397 54.000 -0.165 0.000 0.829 379 D CB -0.597 40.134 40.800 -0.115 0.000 0.961 379 D HN 0.192 nan 8.370 nan 0.000 0.460 380 c N 0.441 118.932 118.600 -0.182 0.000 2.413 380 c HA -0.106 4.497 4.570 0.055 0.000 0.277 380 c C 2.838 176.799 174.090 -0.214 0.000 1.265 380 c CA 0.136 56.352 56.329 -0.188 0.000 1.752 380 c CB -0.987 41.409 42.510 -0.190 0.000 1.998 380 c HN 0.348 nan 8.230 nan 0.000 0.489 381 I N -0.152 120.282 120.570 -0.226 0.000 2.226 381 I HA -0.168 4.035 4.170 0.055 0.000 0.245 381 I C 2.382 178.328 176.117 -0.286 0.000 1.100 381 I CA 1.338 62.507 61.300 -0.220 0.000 1.374 381 I CB -0.417 37.492 38.000 -0.152 0.000 1.057 381 I HN 0.137 nan 8.210 nan 0.000 0.413 382 V N 0.989 120.660 119.914 -0.404 0.000 2.407 382 V HA -0.264 3.889 4.120 0.055 0.000 0.248 382 V C 2.350 178.286 176.094 -0.263 0.000 1.055 382 V CA 1.557 63.594 62.300 -0.437 0.000 1.049 382 V CB -0.403 31.111 31.823 -0.513 0.000 0.662 382 V HN 0.381 nan 8.190 nan 0.000 0.455 383 L N -0.593 120.500 121.223 -0.217 0.000 2.131 383 L HA -0.132 4.241 4.340 0.055 0.000 0.210 383 L C 2.388 179.166 176.870 -0.153 0.000 1.092 383 L CA 1.047 55.789 54.840 -0.163 0.000 0.759 383 L CB -0.452 41.520 42.059 -0.144 0.000 0.903 383 L HN 0.228 nan 8.230 nan 0.000 0.435 384 V N -0.194 119.618 119.914 -0.170 0.000 2.453 384 V HA -0.237 3.916 4.120 0.055 0.000 0.247 384 V C 2.319 178.334 176.094 -0.131 0.000 1.048 384 V CA 1.247 63.455 62.300 -0.153 0.000 1.049 384 V CB -0.212 31.510 31.823 -0.168 0.000 0.672 384 V HN 0.338 nan 8.190 nan 0.000 0.457 385 L N -0.456 120.680 121.223 -0.145 0.000 2.056 385 L HA -0.147 4.226 4.340 0.055 0.000 0.207 385 L C 2.557 179.364 176.870 -0.105 0.000 1.078 385 L CA 1.572 56.339 54.840 -0.121 0.000 0.749 385 L CB -0.501 41.475 42.059 -0.139 0.000 0.901 385 L HN 0.260 nan 8.230 nan 0.000 0.433 386 K N -0.280 120.049 120.400 -0.118 0.000 2.283 386 K HA -0.024 4.329 4.320 0.055 0.000 0.202 386 K C 1.293 177.842 176.600 -0.085 0.000 1.048 386 K CA 0.817 57.046 56.287 -0.097 0.000 0.948 386 K CB -0.020 32.419 32.500 -0.102 0.000 0.742 386 K HN 0.471 nan 8.250 nan 0.000 0.458 387 G N 1.568 110.313 108.800 -0.091 0.000 2.141 387 G HA2 -0.255 3.739 3.960 0.055 0.000 0.231 387 G HA3 -0.255 3.739 3.960 0.055 0.000 0.231 387 G C 0.373 175.226 174.900 -0.079 0.000 0.984 387 G CA 0.334 45.384 45.100 -0.083 0.000 0.660 387 G HN 0.437 nan 8.290 nan 0.000 0.525 388 E N -0.151 119.999 120.200 -0.084 0.000 2.478 388 E HA 0.474 4.857 4.350 0.055 0.000 0.194 388 E C 1.147 177.701 176.600 -0.076 0.000 1.045 388 E CA 0.707 57.062 56.400 -0.075 0.000 0.868 388 E CB 0.453 30.108 29.700 -0.075 0.000 0.885 388 E HN 0.875 nan 8.360 nan 0.000 0.505 389 A N 0.370 123.135 122.820 -0.091 0.000 2.566 389 A HA 0.366 4.719 4.320 0.055 0.000 0.292 389 A C -0.550 176.969 177.584 -0.108 0.000 1.112 389 A CA -0.720 51.256 52.037 -0.102 0.000 0.707 389 A CB 1.530 20.450 19.000 -0.134 0.000 1.302 389 A HN -0.128 nan 8.150 nan 0.000 0.409 390 D N -0.376 119.956 120.400 -0.114 0.000 2.463 390 D HA 0.462 5.135 4.640 0.055 0.000 0.237 390 D C 0.627 176.821 176.300 -0.176 0.000 1.013 390 D CA 1.660 55.602 54.000 -0.097 0.000 0.910 390 D CB 1.034 41.826 40.800 -0.013 0.000 1.080 390 D HN 0.912 nan 8.370 nan 0.000 0.498 391 A N 0.109 122.719 122.820 -0.350 0.000 2.540 391 A HA 0.670 5.023 4.320 0.055 0.000 0.291 391 A C -1.919 175.009 177.584 -1.094 0.000 1.083 391 A CA -0.733 50.973 52.037 -0.552 0.000 0.650 391 A CB 0.946 19.682 19.000 -0.441 0.000 1.292 391 A HN 0.147 nan 8.150 nan 0.000 0.435 392 L N -1.696 118.937 121.223 -0.984 0.000 2.724 392 L HA 0.715 5.088 4.340 0.055 0.000 0.258 392 L C -1.258 175.473 176.870 -0.233 0.000 0.967 392 L CA -0.903 53.398 54.840 -0.898 0.000 0.891 392 L CB 1.745 43.510 42.059 -0.490 0.000 1.456 392 L HN 0.683 nan 8.230 nan 0.000 0.416 393 N N 1.398 120.184 118.700 0.143 0.000 2.499 393 N HA 0.743 5.516 4.740 0.055 0.000 0.281 393 N C -1.347 174.250 175.510 0.145 0.000 1.098 393 N CA -0.041 53.166 53.050 0.262 0.000 0.979 393 N CB 0.919 39.602 38.487 0.326 0.000 1.121 393 N HN 0.711 nan 8.380 nan 0.000 0.466 394 L N 0.936 122.250 121.223 0.152 0.000 2.327 394 L HA 0.454 4.827 4.340 0.055 0.000 0.258 394 L C -0.314 176.543 176.870 -0.023 0.000 1.024 394 L CA -1.211 53.687 54.840 0.097 0.000 0.825 394 L CB 1.870 44.008 42.059 0.131 0.000 1.386 394 L HN 0.530 nan 8.230 nan 0.000 0.417 395 D N -0.229 120.094 120.400 -0.130 0.000 2.264 395 D HA 0.294 4.967 4.640 0.055 0.000 0.249 395 D C 1.207 177.600 176.300 0.154 0.000 1.070 395 D CA 0.183 53.948 54.000 -0.392 0.000 0.912 395 D CB 1.973 42.612 40.800 -0.268 0.000 1.193 395 D HN 0.582 nan 8.370 nan 0.000 0.427 396 G N 2.360 111.365 108.800 0.342 0.000 2.556 396 G HA2 -0.330 3.663 3.960 0.055 0.000 0.220 396 G HA3 -0.330 3.663 3.960 0.055 0.000 0.220 396 G C 1.432 176.572 174.900 0.399 0.000 1.156 396 G CA 0.961 46.331 45.100 0.450 0.000 0.766 396 G HN 0.674 nan 8.290 nan 0.000 0.583 397 G N -0.090 108.868 108.800 0.265 0.000 2.505 397 G HA2 -0.270 3.723 3.960 0.055 0.000 0.220 397 G HA3 -0.270 3.723 3.960 0.055 0.000 0.220 397 G C 1.636 176.570 174.900 0.057 0.000 1.145 397 G CA 1.304 46.451 45.100 0.079 0.000 0.761 397 G HN 0.493 nan 8.290 nan 0.000 0.571 398 Y N 0.265 120.667 120.300 0.170 0.000 2.286 398 Y HA 0.204 4.788 4.550 0.057 0.000 0.293 398 Y C 2.722 178.701 175.900 0.132 0.000 1.124 398 Y CA -0.047 58.129 58.100 0.126 0.000 1.178 398 Y CB -0.322 38.181 38.460 0.071 0.000 1.010 398 Y HN 0.122 nan 8.280 nan 0.000 0.536 399 I N -0.998 119.766 120.570 0.324 0.000 2.335 399 I HA -0.372 3.831 4.170 0.055 0.000 0.251 399 I C 2.218 178.476 176.117 0.235 0.000 1.129 399 I CA 1.575 63.032 61.300 0.260 0.000 1.402 399 I CB -0.399 37.804 38.000 0.339 0.000 1.069 399 I HN 0.230 nan 8.210 nan 0.000 0.424 400 Y N 1.651 122.051 120.300 0.167 0.000 2.133 400 Y HA -0.270 4.315 4.550 0.057 0.000 0.287 400 Y C 2.702 178.592 175.900 -0.016 0.000 1.134 400 Y CA 2.213 60.392 58.100 0.131 0.000 1.133 400 Y CB -0.642 37.850 38.460 0.054 0.000 0.987 400 Y HN 0.028 nan 8.280 nan 0.000 0.502 401 T N 0.857 115.462 114.554 0.084 0.000 2.595 401 T HA -0.246 4.137 4.350 0.055 0.000 0.264 401 T C 2.119 176.760 174.700 -0.098 0.000 1.058 401 T CA 1.981 64.076 62.100 -0.008 0.000 1.166 401 T CB -1.027 67.946 68.868 0.175 0.000 0.863 401 T HN 0.488 nan 8.240 nan 0.000 0.415 402 A N 1.294 124.103 122.820 -0.020 0.000 1.986 402 A HA 0.011 4.364 4.320 0.055 0.000 0.220 402 A C 2.576 180.020 177.584 -0.234 0.000 1.171 402 A CA 2.080 54.076 52.037 -0.068 0.000 0.640 402 A CB -1.415 17.569 19.000 -0.027 0.000 0.811 402 A HN 0.546 nan 8.150 nan 0.000 0.451 403 G N -0.397 108.127 108.800 -0.460 0.000 2.421 403 G HA2 -0.225 3.768 3.960 0.055 0.000 0.216 403 G HA3 -0.225 3.768 3.960 0.055 0.000 0.216 403 G C 1.603 175.929 174.900 -0.956 0.000 1.171 403 G CA 0.942 45.444 45.100 -0.996 0.000 0.775 403 G HN 0.520 nan 8.290 nan 0.000 0.543 404 K N -0.330 119.586 120.400 -0.807 0.000 2.281 404 K HA -0.067 4.286 4.320 0.055 0.000 0.203 404 K C 1.774 178.233 176.600 -0.235 0.000 1.046 404 K CA 0.818 56.835 56.287 -0.449 0.000 0.938 404 K CB -0.266 32.004 32.500 -0.384 0.000 0.737 404 K HN 0.332 nan 8.250 nan 0.000 0.458 405 c N 0.409 118.894 118.600 -0.191 0.000 2.614 405 c HA 0.241 4.844 4.570 0.055 0.000 0.299 405 c C 1.453 175.495 174.090 -0.081 0.000 1.293 405 c CA 0.143 56.426 56.329 -0.076 0.000 1.713 405 c CB -0.774 41.748 42.510 0.020 0.000 1.890 405 c HN 0.741 nan 8.230 nan 0.000 0.602 406 G N 0.664 109.391 108.800 -0.121 0.000 2.194 406 G HA2 -0.198 3.795 3.960 0.055 0.000 0.236 406 G HA3 -0.198 3.795 3.960 0.055 0.000 0.236 406 G C 0.142 175.002 174.900 -0.067 0.000 0.987 406 G CA -0.234 44.822 45.100 -0.073 0.000 0.635 406 G HN 0.485 nan 8.290 nan 0.000 0.520 407 L N 0.800 121.966 121.223 -0.095 0.000 2.464 407 L HA 0.587 4.960 4.340 0.055 0.000 0.264 407 L C 1.075 177.921 176.870 -0.040 0.000 1.199 407 L CA -0.183 54.616 54.840 -0.068 0.000 0.818 407 L CB 1.145 43.157 42.059 -0.079 0.000 1.102 407 L HN 0.446 nan 8.230 nan 0.000 0.473 408 V N -0.562 119.347 119.914 -0.009 0.000 2.876 408 V HA 0.617 4.770 4.120 0.055 0.000 0.312 408 V C -2.636 173.463 176.094 0.009 0.000 1.085 408 V CA -2.134 60.184 62.300 0.028 0.000 0.945 408 V CB 1.872 33.721 31.823 0.043 0.000 1.017 408 V HN 0.573 nan 8.190 nan 0.000 0.428 409 P HA 0.296 nan 4.420 nan 0.000 0.276 409 P C 0.148 177.420 177.300 -0.047 0.000 1.235 409 P CA 0.027 63.070 63.100 -0.095 0.000 0.772 409 P CB 2.100 33.626 31.700 -0.291 0.000 0.871 410 V N 3.589 123.494 119.914 -0.014 0.000 2.721 410 V HA 0.192 4.345 4.120 0.055 0.000 0.236 410 V C 0.988 177.116 176.094 0.056 0.000 1.116 410 V CA 0.867 63.191 62.300 0.040 0.000 1.148 410 V CB -0.190 31.681 31.823 0.080 0.000 0.886 410 V HN 0.406 nan 8.190 nan 0.000 0.490 411 L N -0.460 120.812 121.223 0.081 0.000 2.393 411 L HA 0.853 5.226 4.340 0.055 0.000 0.260 411 L C -0.755 176.182 176.870 0.112 0.000 1.002 411 L CA -0.564 54.340 54.840 0.106 0.000 0.818 411 L CB 2.108 44.261 42.059 0.156 0.000 1.369 411 L HN 0.192 nan 8.230 nan 0.000 0.412 412 A N 1.058 123.953 122.820 0.125 0.000 2.354 412 A HA 0.669 5.022 4.320 0.055 0.000 0.321 412 A C -0.794 176.880 177.584 0.151 0.000 1.125 412 A CA -0.597 51.548 52.037 0.181 0.000 0.799 412 A CB 1.139 20.304 19.000 0.276 0.000 1.293 412 A HN 0.732 nan 8.150 nan 0.000 0.452 413 E N 0.722 121.026 120.200 0.173 0.000 2.354 413 E HA 0.179 4.562 4.350 0.055 0.000 0.269 413 E C -0.710 175.897 176.600 0.012 0.000 1.036 413 E CA -0.029 56.399 56.400 0.046 0.000 0.876 413 E CB 0.810 30.551 29.700 0.069 0.000 1.009 413 E HN 0.589 nan 8.360 nan 0.000 0.416 414 N N 1.806 120.455 118.700 -0.085 0.000 2.410 414 N HA 0.162 4.935 4.740 0.055 0.000 0.287 414 N C -1.045 174.390 175.510 -0.125 0.000 1.044 414 N CA -0.607 52.403 53.050 -0.067 0.000 0.881 414 N CB 1.197 39.654 38.487 -0.049 0.000 1.405 414 N HN 0.391 nan 8.380 nan 0.000 0.490 415 R N 1.433 121.872 120.500 -0.102 0.000 2.573 415 R HA 0.325 4.698 4.340 0.055 0.000 0.272 415 R C -0.461 175.780 176.300 -0.099 0.000 1.009 415 R CA -0.893 55.133 56.100 -0.125 0.000 1.059 415 R CB 1.036 31.259 30.300 -0.129 0.000 1.112 415 R HN 0.345 nan 8.270 nan 0.000 0.517 416 K N 1.084 121.423 120.400 -0.102 0.000 2.447 416 K HA 0.095 4.448 4.320 0.055 0.000 0.281 416 K C -0.628 175.923 176.600 -0.083 0.000 1.031 416 K CA -0.198 56.039 56.287 -0.082 0.000 1.019 416 K CB 0.613 33.064 32.500 -0.081 0.000 0.918 416 K HN 0.758 nan 8.250 nan 0.000 0.476 417 S N 1.177 116.841 115.700 -0.061 0.000 2.638 417 S HA 0.277 4.780 4.470 0.055 0.000 0.302 417 S C 0.767 175.337 174.600 -0.051 0.000 1.096 417 S CA -0.414 57.749 58.200 -0.061 0.000 0.953 417 S CB 1.682 64.859 63.200 -0.038 0.000 1.107 417 S HN 0.687 nan 8.310 nan 0.000 0.503 418 S N 0.435 116.098 115.700 -0.062 0.000 2.387 418 S HA 0.135 4.638 4.470 0.055 0.000 0.221 418 S C 0.761 175.336 174.600 -0.043 0.000 1.041 418 S CA 0.116 58.282 58.200 -0.055 0.000 0.959 418 S CB -0.561 62.597 63.200 -0.069 0.000 0.843 418 S HN 0.810 nan 8.310 nan 0.000 0.488 419 K N 0.791 121.157 120.400 -0.057 0.000 2.168 419 K HA 0.084 4.437 4.320 0.055 0.000 0.258 419 K C -0.685 175.917 176.600 0.005 0.000 1.010 419 K CA -0.117 56.122 56.287 -0.081 0.000 0.929 419 K CB -0.031 32.371 32.500 -0.163 0.000 0.998 419 K HN 0.532 nan 8.250 nan 0.000 0.479 420 H N -0.188 118.864 119.070 -0.030 0.000 2.826 420 H HA -0.135 4.454 4.556 0.056 0.000 0.306 420 H C 0.686 175.999 175.328 -0.026 0.000 1.235 420 H CA 0.465 56.498 56.048 -0.025 0.000 1.150 420 H CB -1.204 28.542 29.762 -0.025 0.000 1.409 420 H HN 0.720 nan 8.280 nan 0.000 0.420 421 S N -1.711 114.039 115.700 0.083 0.000 2.489 421 S HA -0.135 4.368 4.470 0.055 0.000 0.228 421 S C 2.199 176.815 174.600 0.027 0.000 0.995 421 S CA 0.624 58.845 58.200 0.035 0.000 0.934 421 S CB 0.210 63.415 63.200 0.009 0.000 0.771 421 S HN 0.538 nan 8.310 nan 0.000 0.522 422 S N 1.672 117.397 115.700 0.041 0.000 2.402 422 S HA 0.155 4.658 4.470 0.055 0.000 0.229 422 S C 0.716 175.322 174.600 0.010 0.000 1.021 422 S CA 0.011 58.226 58.200 0.025 0.000 0.974 422 S CB -0.772 62.448 63.200 0.033 0.000 0.800 422 S HN 0.492 nan 8.310 nan 0.000 0.484 423 L N 1.828 123.053 121.223 0.003 0.000 2.399 423 L HA 0.451 4.824 4.340 0.055 0.000 0.266 423 L C 0.288 177.145 176.870 -0.023 0.000 1.114 423 L CA -0.726 54.098 54.840 -0.027 0.000 0.804 423 L CB 0.530 42.541 42.059 -0.080 0.000 1.146 423 L HN 0.133 nan 8.230 nan 0.000 0.451 424 D N -0.100 120.286 120.400 -0.023 0.000 2.357 424 D HA -0.004 4.669 4.640 0.055 0.000 0.242 424 D C 0.872 177.158 176.300 -0.022 0.000 1.153 424 D CA -0.176 53.814 54.000 -0.017 0.000 0.918 424 D CB 1.301 42.094 40.800 -0.011 0.000 1.181 424 D HN 0.596 nan 8.370 nan 0.000 0.435 425 c N 2.125 120.713 118.600 -0.019 0.000 2.398 425 c HA -0.150 4.454 4.570 0.055 0.000 0.276 425 c C 2.495 176.574 174.090 -0.019 0.000 1.222 425 c CA 1.053 57.368 56.329 -0.024 0.000 1.746 425 c CB -0.957 41.537 42.510 -0.027 0.000 2.039 425 c HN 0.582 nan 8.230 nan 0.000 0.470 426 V N 0.942 120.852 119.914 -0.007 0.000 2.626 426 V HA -0.139 4.014 4.120 0.055 0.000 0.252 426 V C 2.127 178.222 176.094 0.002 0.000 1.067 426 V CA 1.853 64.156 62.300 0.005 0.000 1.081 426 V CB -0.617 31.216 31.823 0.017 0.000 0.686 426 V HN 0.608 nan 8.190 nan 0.000 0.468 427 L N -0.851 120.365 121.223 -0.012 0.000 2.585 427 L HA 0.194 4.567 4.340 0.055 0.000 0.226 427 L C 1.390 178.227 176.870 -0.055 0.000 1.113 427 L CA 0.023 54.849 54.840 -0.023 0.000 0.876 427 L CB -0.060 41.984 42.059 -0.025 0.000 1.072 427 L HN 0.179 nan 8.230 nan 0.000 0.468 428 R N 2.076 122.539 120.500 -0.062 0.000 2.491 428 R HA 0.210 4.583 4.340 0.055 0.000 0.283 428 R C -2.327 173.925 176.300 -0.080 0.000 1.072 428 R CA -1.461 54.576 56.100 -0.106 0.000 1.048 428 R CB 0.692 30.951 30.300 -0.068 0.000 0.983 428 R HN -0.151 nan 8.270 nan 0.000 0.450 429 P HA 0.035 nan 4.420 nan 0.000 0.271 429 P C -0.794 176.513 177.300 0.011 0.000 1.218 429 P CA -0.122 62.952 63.100 -0.044 0.000 0.780 429 P CB 0.854 32.519 31.700 -0.057 0.000 0.901 430 T N -1.590 112.984 114.554 0.033 0.000 2.913 430 T HA 0.220 4.603 4.350 0.055 0.000 0.297 430 T C 0.677 175.383 174.700 0.011 0.000 1.029 430 T CA -0.327 61.795 62.100 0.037 0.000 1.104 430 T CB 0.880 69.794 68.868 0.077 0.000 0.964 430 T HN 0.364 nan 8.240 nan 0.000 0.532 431 E N 0.981 121.180 120.200 -0.002 0.000 2.431 431 E HA 0.382 4.765 4.350 0.055 0.000 0.200 431 E C 1.066 177.621 176.600 -0.074 0.000 0.995 431 E CA 0.023 56.404 56.400 -0.032 0.000 0.915 431 E CB 0.262 29.943 29.700 -0.031 0.000 0.930 431 E HN 1.125 nan 8.360 nan 0.000 0.496 432 G N 1.119 109.882 108.800 -0.061 0.000 2.758 432 G HA2 -0.238 3.755 3.960 0.055 0.000 0.686 432 G HA3 -0.238 3.755 3.960 0.055 0.000 0.686 432 G C -0.775 174.074 174.900 -0.084 0.000 1.389 432 G CA -0.321 44.701 45.100 -0.130 0.000 0.845 432 G HN 0.211 nan 8.290 nan 0.000 0.572 433 Y N -1.856 118.368 120.300 -0.125 0.000 2.587 433 Y HA 0.831 5.411 4.550 0.050 0.000 0.337 433 Y C 0.258 176.065 175.900 -0.155 0.000 1.065 433 Y CA -1.961 56.050 58.100 -0.148 0.000 1.126 433 Y CB 1.321 39.687 38.460 -0.157 0.000 1.279 433 Y HN 0.554 nan 8.280 nan 0.000 0.489 434 L N 3.122 124.363 121.223 0.031 0.000 2.265 434 L HA 0.639 5.012 4.340 0.055 0.000 0.288 434 L C 0.132 177.067 176.870 0.107 0.000 1.058 434 L CA -1.046 53.757 54.840 -0.063 0.000 0.809 434 L CB 1.158 43.137 42.059 -0.133 0.000 1.179 434 L HN 0.924 nan 8.230 nan 0.000 0.429 435 A N 4.586 127.463 122.820 0.096 0.000 2.362 435 A HA 0.600 4.953 4.320 0.055 0.000 0.276 435 A C -0.082 177.627 177.584 0.208 0.000 1.153 435 A CA -0.354 51.798 52.037 0.192 0.000 0.813 435 A CB 0.581 19.663 19.000 0.137 0.000 1.081 435 A HN 0.589 nan 8.150 nan 0.000 0.507 436 V N -1.070 118.989 119.914 0.242 0.000 3.141 436 V HA 0.968 5.121 4.120 0.055 0.000 0.312 436 V C -0.102 176.173 176.094 0.302 0.000 1.157 436 V CA -0.551 61.892 62.300 0.239 0.000 1.041 436 V CB 1.576 33.510 31.823 0.185 0.000 1.071 436 V HN 1.672 nan 8.190 nan 0.000 0.441 437 A N 1.388 124.372 122.820 0.273 0.000 2.291 437 A HA 0.843 5.196 4.320 0.055 0.000 0.311 437 A C -0.689 176.954 177.584 0.099 0.000 1.224 437 A CA -0.591 51.568 52.037 0.203 0.000 0.821 437 A CB 1.114 20.343 19.000 0.383 0.000 1.172 437 A HN 1.297 nan 8.150 nan 0.000 0.494 438 V N 3.112 123.040 119.914 0.024 0.000 2.547 438 V HA 0.712 4.865 4.120 0.055 0.000 0.299 438 V C 0.247 176.383 176.094 0.070 0.000 1.040 438 V CA -0.382 61.975 62.300 0.095 0.000 0.913 438 V CB 1.303 33.218 31.823 0.153 0.000 0.992 438 V HN 1.119 nan 8.190 nan 0.000 0.449 439 V N 1.269 121.269 119.914 0.142 0.000 3.130 439 V HA 0.764 4.917 4.120 0.055 0.000 0.310 439 V C -0.726 175.444 176.094 0.126 0.000 1.158 439 V CA -1.386 60.968 62.300 0.090 0.000 1.029 439 V CB 2.131 33.975 31.823 0.035 0.000 1.057 439 V HN 0.632 nan 8.190 nan 0.000 0.436 440 K N 1.487 121.887 120.400 -0.000 0.000 2.298 440 K HA 0.344 4.697 4.320 0.055 0.000 0.280 440 K C 1.033 177.568 176.600 -0.109 0.000 1.032 440 K CA 0.217 56.414 56.287 -0.149 0.000 0.958 440 K CB 1.198 33.588 32.500 -0.182 0.000 0.978 440 K HN 0.869 nan 8.250 nan 0.000 0.472 441 K N 2.714 123.023 120.400 -0.152 0.000 2.057 441 K HA -0.159 4.194 4.320 0.055 0.000 0.207 441 K C 1.339 177.891 176.600 -0.080 0.000 1.049 441 K CA 1.631 57.866 56.287 -0.087 0.000 0.931 441 K CB -0.059 32.383 32.500 -0.097 0.000 0.714 441 K HN 0.635 nan 8.250 nan 0.000 0.440 442 A N 1.419 124.173 122.820 -0.110 0.000 2.125 442 A HA -0.130 4.223 4.320 0.055 0.000 0.219 442 A C 1.214 178.760 177.584 -0.064 0.000 1.156 442 A CA 0.991 52.977 52.037 -0.085 0.000 0.671 442 A CB -0.436 18.504 19.000 -0.100 0.000 0.794 442 A HN 0.355 nan 8.150 nan 0.000 0.459 443 N N 1.617 120.279 118.700 -0.063 0.000 3.245 443 N HA 0.086 4.859 4.740 0.055 0.000 0.296 443 N C -0.725 174.769 175.510 -0.027 0.000 1.254 443 N CA 0.003 53.026 53.050 -0.045 0.000 1.190 443 N CB -0.279 38.180 38.487 -0.046 0.000 1.460 443 N HN 0.542 nan 8.380 nan 0.000 0.538 444 E N -0.720 119.466 120.200 -0.025 0.000 2.418 444 E HA 0.219 4.602 4.350 0.055 0.000 0.261 444 E C 1.078 177.675 176.600 -0.005 0.000 1.070 444 E CA 0.511 56.903 56.400 -0.013 0.000 0.931 444 E CB 0.453 30.144 29.700 -0.014 0.000 0.954 444 E HN 0.502 nan 8.360 nan 0.000 0.439 445 G N 1.369 110.172 108.800 0.005 0.000 2.234 445 G HA2 -0.278 3.715 3.960 0.055 0.000 0.260 445 G HA3 -0.278 3.715 3.960 0.055 0.000 0.260 445 G C -0.083 174.826 174.900 0.015 0.000 0.987 445 G CA 0.096 45.202 45.100 0.009 0.000 0.625 445 G HN 0.370 nan 8.290 nan 0.000 0.532 446 L N 2.980 124.212 121.223 0.015 0.000 2.283 446 L HA 0.708 5.081 4.340 0.055 0.000 0.287 446 L C 0.792 177.694 176.870 0.054 0.000 1.073 446 L CA 0.440 55.294 54.840 0.023 0.000 0.822 446 L CB 0.405 42.469 42.059 0.009 0.000 1.186 446 L HN 0.609 nan 8.230 nan 0.000 0.436 447 T N 0.867 115.465 114.554 0.073 0.000 2.887 447 T HA 0.177 4.560 4.350 0.055 0.000 0.292 447 T C 0.725 175.533 174.700 0.180 0.000 1.087 447 T CA -0.656 61.523 62.100 0.133 0.000 1.009 447 T CB 0.604 69.547 68.868 0.126 0.000 1.203 447 T HN 0.640 nan 8.240 nan 0.000 0.518 448 W N 1.370 122.724 121.300 0.091 0.000 2.389 448 W HA -0.116 4.568 4.660 0.040 0.000 0.267 448 W C 0.406 177.001 176.519 0.127 0.000 1.219 448 W CA 1.240 58.661 57.345 0.127 0.000 1.189 448 W CB -0.359 29.168 29.460 0.111 0.000 1.129 448 W HN 0.660 nan 8.180 nan 0.000 0.581 449 N N -0.063 118.743 118.700 0.176 0.000 2.280 449 N HA -0.064 4.709 4.740 0.055 0.000 0.192 449 N C 0.840 176.359 175.510 0.016 0.000 1.109 449 N CA 1.091 54.201 53.050 0.100 0.000 0.855 449 N CB 0.226 38.799 38.487 0.144 0.000 0.974 449 N HN 0.089 nan 8.380 nan 0.000 0.482 450 S N -0.684 115.011 115.700 -0.008 0.000 2.809 450 S HA 0.321 4.824 4.470 0.055 0.000 0.248 450 S C 1.124 175.679 174.600 -0.076 0.000 1.071 450 S CA -0.482 57.696 58.200 -0.037 0.000 1.059 450 S CB -0.377 62.818 63.200 -0.009 0.000 0.923 450 S HN 0.046 nan 8.310 nan 0.000 0.516 451 L N 0.679 121.832 121.223 -0.118 0.000 2.240 451 L HA 0.231 4.604 4.340 0.055 0.000 0.211 451 L C 1.482 178.159 176.870 -0.322 0.000 1.106 451 L CA 0.477 55.260 54.840 -0.096 0.000 0.793 451 L CB -0.158 41.895 42.059 -0.011 0.000 0.927 451 L HN 0.354 nan 8.230 nan 0.000 0.446 452 K N 1.093 121.114 120.400 -0.632 0.000 2.511 452 K HA -0.156 4.197 4.320 0.055 0.000 0.280 452 K C -0.086 176.221 176.600 -0.487 0.000 1.008 452 K CA 0.604 56.281 56.287 -1.016 0.000 1.050 452 K CB 0.289 32.343 32.500 -0.743 0.000 0.889 452 K HN 0.112 nan 8.250 nan 0.000 0.484 453 D N 1.016 121.154 120.400 -0.436 0.000 3.077 453 D HA -0.153 4.520 4.640 0.055 0.000 0.212 453 D C -0.489 175.783 176.300 -0.045 0.000 1.125 453 D CA 1.151 55.051 54.000 -0.167 0.000 0.970 453 D CB -0.346 40.370 40.800 -0.139 0.000 1.110 453 D HN 0.466 nan 8.370 nan 0.000 0.419 454 K N 0.253 120.671 120.400 0.030 0.000 2.240 454 K HA 0.494 4.847 4.320 0.055 0.000 0.237 454 K C 0.715 177.396 176.600 0.135 0.000 1.027 454 K CA -0.403 55.931 56.287 0.078 0.000 0.937 454 K CB 0.836 33.378 32.500 0.071 0.000 1.171 454 K HN -0.047 nan 8.250 nan 0.000 0.479 455 K N 0.961 121.360 120.400 -0.002 0.000 2.185 455 K HA 0.272 4.625 4.320 0.055 0.000 0.269 455 K C -0.302 176.129 176.600 -0.281 0.000 0.987 455 K CA -0.386 55.852 56.287 -0.082 0.000 0.865 455 K CB 1.370 33.828 32.500 -0.071 0.000 1.090 455 K HN 0.656 nan 8.250 nan 0.000 0.450 456 S N 0.573 116.011 115.700 -0.437 0.000 2.568 456 S HA 0.569 5.072 4.470 0.055 0.000 0.302 456 S C -0.530 173.887 174.600 -0.304 0.000 1.082 456 S CA -0.875 56.950 58.200 -0.625 0.000 1.009 456 S CB 1.151 63.565 63.200 -1.310 0.000 1.069 456 S HN 0.596 nan 8.310 nan 0.000 0.500 457 c N 3.087 121.445 118.600 -0.404 0.000 2.346 457 c HA 0.619 5.222 4.570 0.055 0.000 0.326 457 c C -0.282 173.679 174.090 -0.216 0.000 1.224 457 c CA -0.627 55.582 56.329 -0.201 0.000 1.408 457 c CB -0.628 41.746 42.510 -0.228 0.000 2.089 457 c HN 0.897 nan 8.230 nan 0.000 0.456 458 H N 1.195 120.373 119.070 0.181 0.000 2.529 458 H HA 0.271 4.862 4.556 0.059 0.000 0.348 458 H C 1.032 176.449 175.328 0.148 0.000 1.152 458 H CA -0.087 56.125 56.048 0.273 0.000 1.202 458 H CB 1.873 31.883 29.762 0.413 0.000 1.562 458 H HN 0.686 nan 8.280 nan 0.000 0.515 459 T N 0.290 114.956 114.554 0.188 0.000 2.684 459 T HA 0.063 4.446 4.350 0.055 0.000 0.267 459 T C 0.853 175.482 174.700 -0.118 0.000 1.036 459 T CA 0.879 62.942 62.100 -0.062 0.000 1.148 459 T CB 0.090 68.825 68.868 -0.222 0.000 0.863 459 T HN 0.778 nan 8.240 nan 0.000 0.436 460 A N -0.576 122.260 122.820 0.026 0.000 2.574 460 A HA 0.524 4.878 4.320 0.055 0.000 0.298 460 A C -0.622 176.933 177.584 -0.048 0.000 0.987 460 A CA -0.783 51.275 52.037 0.035 0.000 0.678 460 A CB 0.445 19.489 19.000 0.073 0.000 1.296 460 A HN 0.368 nan 8.150 nan 0.000 0.420 461 V N 2.339 122.093 119.914 -0.267 0.000 2.901 461 V HA 0.213 4.366 4.120 0.055 0.000 0.307 461 V C 1.050 176.857 176.094 -0.479 0.000 1.084 461 V CA 1.865 63.701 62.300 -0.775 0.000 1.184 461 V CB 0.439 31.747 31.823 -0.859 0.000 0.941 461 V HN 1.110 nan 8.190 nan 0.000 0.493 462 D N 0.743 120.800 120.400 -0.571 0.000 2.946 462 D HA -0.157 4.516 4.640 0.055 0.000 0.202 462 D C 0.614 176.748 176.300 -0.276 0.000 1.068 462 D CA 1.256 55.093 54.000 -0.273 0.000 1.011 462 D CB -0.446 40.202 40.800 -0.253 0.000 1.105 462 D HN 0.709 nan 8.370 nan 0.000 0.425 463 R N -0.052 120.349 120.500 -0.164 0.000 2.549 463 R HA 0.471 4.844 4.340 0.055 0.000 0.267 463 R C 1.662 178.035 176.300 0.121 0.000 1.045 463 R CA -0.128 55.898 56.100 -0.123 0.000 1.115 463 R CB 0.591 30.823 30.300 -0.113 0.000 1.121 463 R HN -0.099 nan 8.270 nan 0.000 0.543 464 T N 0.983 115.656 114.554 0.198 0.000 2.542 464 T HA -0.199 4.184 4.350 0.055 0.000 0.257 464 T C 1.828 176.657 174.700 0.215 0.000 1.111 464 T CA 1.726 63.973 62.100 0.245 0.000 1.203 464 T CB -0.371 68.613 68.868 0.194 0.000 0.866 464 T HN 0.727 nan 8.240 nan 0.000 0.399 465 A N 1.069 124.074 122.820 0.310 0.000 1.969 465 A HA 0.160 4.513 4.320 0.055 0.000 0.218 465 A C 2.473 180.230 177.584 0.288 0.000 1.169 465 A CA 1.760 53.989 52.037 0.320 0.000 0.635 465 A CB -1.140 18.155 19.000 0.492 0.000 0.810 465 A HN 0.561 nan 8.150 nan 0.000 0.445 466 G N -3.432 105.530 108.800 0.270 0.000 2.777 466 G HA2 0.083 4.076 3.960 0.055 0.000 0.211 466 G HA3 0.083 4.076 3.960 0.055 0.000 0.211 466 G C 1.058 176.215 174.900 0.428 0.000 1.149 466 G CA 0.841 46.137 45.100 0.326 0.000 0.785 466 G HN 0.624 nan 8.290 nan 0.000 0.536 467 W N -0.489 120.847 121.300 0.060 0.000 5.371 467 W HA 0.044 4.739 4.660 0.059 0.000 0.169 467 W C 1.088 177.549 176.519 -0.097 0.000 1.184 467 W CA 0.199 57.529 57.345 -0.025 0.000 1.946 467 W CB -0.335 29.083 29.460 -0.071 0.000 0.602 467 W HN 0.044 nan 8.180 nan 0.000 1.086 468 N N 1.850 120.641 118.700 0.151 0.000 2.069 468 N HA -0.174 4.599 4.740 0.055 0.000 0.191 468 N C 1.575 177.057 175.510 -0.046 0.000 1.031 468 N CA 2.324 55.400 53.050 0.043 0.000 0.852 468 N CB -0.742 37.847 38.487 0.170 0.000 1.018 468 N HN 0.093 nan 8.380 nan 0.000 0.423 469 I N 1.793 122.372 120.570 0.014 0.000 2.113 469 I HA -0.142 4.061 4.170 0.055 0.000 0.238 469 I C -0.551 175.504 176.117 -0.103 0.000 1.070 469 I CA 1.353 62.642 61.300 -0.018 0.000 1.332 469 I CB -2.462 35.542 38.000 0.007 0.000 1.044 469 I HN 0.096 nan 8.210 nan 0.000 0.402 470 P HA -0.167 nan 4.420 nan 0.000 0.214 470 P C 1.919 179.017 177.300 -0.336 0.000 1.162 470 P CA 1.642 64.566 63.100 -0.293 0.000 0.879 470 P CB -0.155 30.980 31.700 -0.943 0.000 0.786 471 M N -0.647 118.615 119.600 -0.563 0.000 2.213 471 M HA -0.041 4.472 4.480 0.055 0.000 0.263 471 M C 2.423 178.458 176.300 -0.443 0.000 1.062 471 M CA 1.809 56.702 55.300 -0.678 0.000 1.105 471 M CB -2.253 29.570 32.600 -1.294 0.000 1.385 471 M HN 0.028 nan 8.290 nan 0.000 0.417 472 G N 0.248 108.858 108.800 -0.317 0.000 2.404 472 G HA2 -0.123 3.870 3.960 0.055 0.000 0.215 472 G HA3 -0.123 3.870 3.960 0.055 0.000 0.215 472 G C 1.693 176.519 174.900 -0.124 0.000 1.174 472 G CA 0.341 45.328 45.100 -0.189 0.000 0.780 472 G HN 0.400 nan 8.290 nan 0.000 0.537 473 L N 0.194 121.370 121.223 -0.078 0.000 2.046 473 L HA -0.031 4.342 4.340 0.055 0.000 0.208 473 L C 2.844 179.719 176.870 0.008 0.000 1.077 473 L CA 0.785 55.629 54.840 0.008 0.000 0.747 473 L CB -0.346 41.771 42.059 0.097 0.000 0.896 473 L HN 0.184 nan 8.230 nan 0.000 0.432 474 I N -1.002 119.506 120.570 -0.104 0.000 2.286 474 I HA -0.241 3.962 4.170 0.055 0.000 0.248 474 I C 2.384 178.312 176.117 -0.315 0.000 1.115 474 I CA 0.911 62.005 61.300 -0.343 0.000 1.392 474 I CB -0.205 37.350 38.000 -0.741 0.000 1.065 474 I HN 0.037 nan 8.210 nan 0.000 0.418 475 V N 1.088 120.868 119.914 -0.222 0.000 2.515 475 V HA -0.222 3.931 4.120 0.055 0.000 0.250 475 V C 2.101 178.146 176.094 -0.082 0.000 1.058 475 V CA 1.619 63.843 62.300 -0.127 0.000 1.064 475 V CB -0.773 31.012 31.823 -0.063 0.000 0.675 475 V HN 0.437 nan 8.190 nan 0.000 0.461 476 N N 0.363 119.021 118.700 -0.070 0.000 2.092 476 N HA -0.140 4.633 4.740 0.055 0.000 0.189 476 N C 1.924 177.419 175.510 -0.025 0.000 1.040 476 N CA 1.377 54.405 53.050 -0.037 0.000 0.845 476 N CB -0.409 38.061 38.487 -0.028 0.000 1.017 476 N HN 0.555 nan 8.380 nan 0.000 0.426 477 Q N -0.390 119.402 119.800 -0.013 0.000 2.226 477 Q HA -0.034 4.339 4.340 0.055 0.000 0.204 477 Q C 1.301 177.296 176.000 -0.009 0.000 0.975 477 Q CA 1.223 57.036 55.803 0.016 0.000 0.866 477 Q CB -0.129 28.660 28.738 0.085 0.000 0.915 477 Q HN 0.329 nan 8.270 nan 0.000 0.440 478 T N -0.965 113.552 114.554 -0.060 0.000 3.035 478 T HA 0.098 4.481 4.350 0.055 0.000 0.259 478 T C 1.124 175.809 174.700 -0.025 0.000 1.078 478 T CA 0.745 62.814 62.100 -0.052 0.000 1.132 478 T CB 0.089 68.882 68.868 -0.125 0.000 0.900 478 T HN 0.580 nan 8.240 nan 0.000 0.480 479 G N 1.752 110.536 108.800 -0.028 0.000 2.225 479 G HA2 -0.211 3.782 3.960 0.055 0.000 0.267 479 G HA3 -0.211 3.782 3.960 0.055 0.000 0.267 479 G C 0.166 175.058 174.900 -0.012 0.000 1.024 479 G CA 0.595 45.686 45.100 -0.014 0.000 0.784 479 G HN 0.771 nan 8.290 nan 0.000 0.507 480 S N -2.440 113.249 115.700 -0.019 0.000 2.588 480 S HA 0.543 5.046 4.470 0.055 0.000 0.275 480 S C 0.742 175.340 174.600 -0.003 0.000 1.130 480 S CA 0.122 58.315 58.200 -0.013 0.000 0.855 480 S CB 1.388 64.580 63.200 -0.014 0.000 1.116 480 S HN 0.642 nan 8.310 nan 0.000 0.472 481 c N 2.806 121.404 118.600 -0.003 0.000 2.754 481 c HA 0.528 5.131 4.570 0.055 0.000 0.276 481 c C 1.609 175.640 174.090 -0.098 0.000 1.264 481 c CA 0.257 56.601 56.329 0.025 0.000 1.700 481 c CB -1.447 41.076 42.510 0.022 0.000 1.885 481 c HN 0.823 nan 8.230 nan 0.000 0.607 482 A N 0.875 123.631 122.820 -0.107 0.000 3.074 482 A HA 0.323 4.676 4.320 0.055 0.000 0.251 482 A C 0.954 178.446 177.584 -0.153 0.000 1.695 482 A CA -0.319 51.607 52.037 -0.185 0.000 1.343 482 A CB -1.121 17.826 19.000 -0.087 0.000 1.078 482 A HN 0.714 nan 8.150 nan 0.000 0.644 483 F N -0.079 119.854 119.950 -0.028 0.000 2.771 483 F HA -0.032 4.529 4.527 0.056 0.000 0.299 483 F C 1.334 177.161 175.800 0.046 0.000 1.177 483 F CA 0.520 58.477 58.000 -0.071 0.000 1.450 483 F CB -0.138 38.761 39.000 -0.169 0.000 1.114 483 F HN 0.449 nan 8.300 nan 0.000 0.587 484 D N 0.577 120.872 120.400 -0.175 0.000 2.340 484 D HA -0.074 4.599 4.640 0.055 0.000 0.220 484 D C 0.877 177.226 176.300 0.081 0.000 1.039 484 D CA 0.362 54.384 54.000 0.036 0.000 0.866 484 D CB -0.318 40.416 40.800 -0.111 0.000 0.913 484 D HN 0.591 nan 8.370 nan 0.000 0.523 485 E N -1.220 119.019 120.200 0.065 0.000 2.601 485 E HA 0.091 4.474 4.350 0.055 0.000 0.219 485 E C 0.719 177.375 176.600 0.092 0.000 0.964 485 E CA -0.433 56.007 56.400 0.067 0.000 1.050 485 E CB 0.174 29.885 29.700 0.019 0.000 1.068 485 E HN 0.039 nan 8.360 nan 0.000 0.496 486 F N 1.288 121.184 119.950 -0.089 0.000 2.039 486 F HA -0.020 4.536 4.527 0.049 0.000 0.294 486 F C 0.591 176.249 175.800 -0.237 0.000 1.130 486 F CA 1.047 58.900 58.000 -0.246 0.000 1.189 486 F CB 0.078 38.800 39.000 -0.464 0.000 0.983 486 F HN -0.197 nan 8.300 nan 0.000 0.471 487 F N 0.464 120.498 119.950 0.141 0.000 2.382 487 F HA 0.185 4.741 4.527 0.048 0.000 0.331 487 F C 1.827 177.642 175.800 0.024 0.000 1.121 487 F CA -0.049 57.970 58.000 0.032 0.000 1.183 487 F CB 0.612 39.723 39.000 0.184 0.000 1.207 487 F HN -0.015 nan 8.300 nan 0.000 0.555 488 S N 0.982 116.801 115.700 0.198 0.000 2.357 488 S HA -0.006 4.497 4.470 0.055 0.000 0.221 488 S C 0.172 174.851 174.600 0.132 0.000 1.031 488 S CA 0.600 58.864 58.200 0.107 0.000 0.982 488 S CB -0.258 62.976 63.200 0.057 0.000 0.853 488 S HN 0.718 nan 8.310 nan 0.000 0.458 489 Q N -0.396 119.492 119.800 0.146 0.000 2.418 489 Q HA 0.745 5.118 4.340 0.055 0.000 0.282 489 Q C -1.582 174.492 176.000 0.123 0.000 1.044 489 Q CA -0.746 55.132 55.803 0.125 0.000 0.813 489 Q CB 2.533 31.316 28.738 0.074 0.000 1.428 489 Q HN 0.385 nan 8.270 nan 0.000 0.402 490 S N -0.186 115.598 115.700 0.140 0.000 2.672 490 S HA 0.569 5.072 4.470 0.055 0.000 0.271 490 S C -1.625 173.075 174.600 0.167 0.000 1.171 490 S CA -0.758 57.528 58.200 0.144 0.000 0.817 490 S CB 1.528 64.886 63.200 0.264 0.000 1.150 490 S HN 0.748 nan 8.310 nan 0.000 0.478 491 c N 1.865 120.588 118.600 0.205 0.000 2.455 491 c HA 0.831 5.434 4.570 0.055 0.000 0.321 491 c C -0.342 173.922 174.090 0.290 0.000 1.102 491 c CA -0.046 56.410 56.329 0.212 0.000 1.413 491 c CB -1.015 41.610 42.510 0.192 0.000 1.952 491 c HN 0.998 nan 8.230 nan 0.000 0.428 492 A N 7.645 130.609 122.820 0.240 0.000 2.586 492 A HA 0.689 5.042 4.320 0.055 0.000 0.320 492 A C -2.804 174.834 177.584 0.090 0.000 1.281 492 A CA -1.169 50.989 52.037 0.202 0.000 0.775 492 A CB 0.365 19.456 19.000 0.151 0.000 1.122 492 A HN 0.684 nan 8.150 nan 0.000 0.470 493 P HA 0.219 nan 4.420 nan 0.000 0.261 493 P C 1.182 178.513 177.300 0.051 0.000 1.173 493 P CA 2.272 65.461 63.100 0.149 0.000 0.760 493 P CB 0.704 32.601 31.700 0.330 0.000 0.783 494 G N 1.292 110.110 108.800 0.031 0.000 2.179 494 G HA2 -0.061 3.932 3.960 0.055 0.000 0.220 494 G HA3 -0.061 3.932 3.960 0.055 0.000 0.220 494 G C 0.345 175.207 174.900 -0.064 0.000 0.990 494 G CA -0.029 45.060 45.100 -0.018 0.000 0.646 494 G HN 0.830 nan 8.290 nan 0.000 0.517 495 A N -0.223 122.566 122.820 -0.053 0.000 2.248 495 A HA 0.646 4.999 4.320 0.055 0.000 0.316 495 A C 0.234 177.826 177.584 0.014 0.000 1.101 495 A CA 0.312 52.330 52.037 -0.032 0.000 0.875 495 A CB 0.492 19.488 19.000 -0.006 0.000 1.207 495 A HN 0.398 nan 8.150 nan 0.000 0.504 496 D N -0.004 120.414 120.400 0.030 0.000 2.472 496 D HA 0.126 4.799 4.640 0.055 0.000 0.248 496 D C -1.652 174.672 176.300 0.039 0.000 1.174 496 D CA -1.292 52.727 54.000 0.032 0.000 0.883 496 D CB 0.900 41.722 40.800 0.036 0.000 1.149 496 D HN 0.044 nan 8.370 nan 0.000 0.488 497 P HA -0.127 nan 4.420 nan 0.000 0.219 497 P C 0.613 177.937 177.300 0.040 0.000 1.146 497 P CA 1.432 64.554 63.100 0.037 0.000 0.808 497 P CB 0.215 31.931 31.700 0.026 0.000 0.779 498 K N -0.624 119.797 120.400 0.035 0.000 2.459 498 K HA 0.080 4.433 4.320 0.055 0.000 0.193 498 K C 0.985 177.609 176.600 0.042 0.000 1.030 498 K CA 0.220 56.527 56.287 0.034 0.000 1.026 498 K CB -0.089 32.426 32.500 0.026 0.000 0.809 498 K HN 0.247 nan 8.250 nan 0.000 0.504 499 S N 0.882 116.613 115.700 0.051 0.000 2.652 499 S HA 0.148 4.651 4.470 0.055 0.000 0.270 499 S C 1.171 175.820 174.600 0.081 0.000 1.243 499 S CA -0.955 57.283 58.200 0.063 0.000 0.999 499 S CB 1.478 64.721 63.200 0.072 0.000 0.973 499 S HN 0.257 nan 8.310 nan 0.000 0.544 500 R N 0.587 121.141 120.500 0.090 0.000 2.241 500 R HA 0.026 4.399 4.340 0.055 0.000 0.224 500 R C 1.370 177.756 176.300 0.144 0.000 1.101 500 R CA 0.968 57.132 56.100 0.106 0.000 0.995 500 R CB -0.966 29.398 30.300 0.106 0.000 0.870 500 R HN 0.692 nan 8.270 nan 0.000 0.463 501 L N 0.129 121.450 121.223 0.162 0.000 2.622 501 L HA -0.030 4.343 4.340 0.055 0.000 0.233 501 L C 1.199 178.168 176.870 0.164 0.000 1.156 501 L CA 0.318 55.281 54.840 0.205 0.000 0.866 501 L CB 0.070 42.272 42.059 0.238 0.000 0.980 501 L HN 0.342 nan 8.230 nan 0.000 0.448 502 c N -2.081 116.595 118.600 0.127 0.000 3.580 502 c HA 0.278 4.881 4.570 0.055 0.000 0.337 502 c C 2.655 176.808 174.090 0.106 0.000 1.412 502 c CA -0.087 56.309 56.329 0.113 0.000 1.797 502 c CB 0.079 42.640 42.510 0.085 0.000 2.470 502 c HN 0.557 nan 8.230 nan 0.000 0.691 503 A N 0.801 123.680 122.820 0.100 0.000 2.009 503 A HA -0.212 4.142 4.320 0.055 0.000 0.222 503 A C 1.656 179.292 177.584 0.087 0.000 1.175 503 A CA 1.982 54.069 52.037 0.084 0.000 0.651 503 A CB -0.347 18.701 19.000 0.079 0.000 0.815 503 A HN 0.473 nan 8.150 nan 0.000 0.459 504 L N -1.072 120.213 121.223 0.103 0.000 2.554 504 L HA 0.156 4.529 4.340 0.055 0.000 0.225 504 L C 0.881 177.869 176.870 0.195 0.000 1.104 504 L CA 0.006 54.910 54.840 0.107 0.000 0.866 504 L CB -0.556 41.533 42.059 0.051 0.000 1.047 504 L HN 0.371 nan 8.230 nan 0.000 0.468 505 c N -0.395 118.322 118.600 0.196 0.000 2.689 505 c HA 0.368 4.971 4.570 0.055 0.000 0.409 505 c C 1.830 176.001 174.090 0.135 0.000 1.293 505 c CA 0.144 56.613 56.329 0.234 0.000 2.136 505 c CB 0.530 43.136 42.510 0.161 0.000 2.719 505 c HN 0.555 nan 8.230 nan 0.000 0.644 506 A N 1.530 124.356 122.820 0.010 0.000 2.324 506 A HA 0.569 4.922 4.320 0.055 0.000 0.220 506 A C 1.135 178.665 177.584 -0.090 0.000 1.209 506 A CA 0.986 52.975 52.037 -0.080 0.000 0.918 506 A CB -0.713 18.147 19.000 -0.233 0.000 0.959 506 A HN 2.087 nan 8.150 nan 0.000 0.507 507 G N 0.818 109.569 108.800 -0.082 0.000 2.642 507 G HA2 -0.119 3.875 3.960 0.055 0.000 0.231 507 G HA3 -0.119 3.875 3.960 0.055 0.000 0.231 507 G C -0.280 174.566 174.900 -0.090 0.000 1.338 507 G CA 0.091 45.154 45.100 -0.062 0.000 0.883 507 G HN 0.949 nan 8.290 nan 0.000 0.570 508 D N -0.421 119.941 120.400 -0.064 0.000 2.469 508 D HA 0.388 5.062 4.640 0.055 0.000 0.278 508 D C 1.461 177.728 176.300 -0.056 0.000 1.231 508 D CA 0.445 54.409 54.000 -0.061 0.000 1.075 508 D CB -0.204 40.571 40.800 -0.043 0.000 1.121 508 D HN 0.573 nan 8.370 nan 0.000 0.571 509 D N -1.451 118.925 120.400 -0.041 0.000 2.315 509 D HA -0.234 4.439 4.640 0.055 0.000 0.211 509 D C 1.243 177.530 176.300 -0.023 0.000 0.977 509 D CA 1.403 55.385 54.000 -0.030 0.000 0.894 509 D CB -0.346 40.444 40.800 -0.016 0.000 0.910 509 D HN 0.503 nan 8.370 nan 0.000 0.490 510 Q N -1.353 118.434 119.800 -0.022 0.000 2.217 510 Q HA 0.297 4.670 4.340 0.055 0.000 0.217 510 Q C 0.934 176.924 176.000 -0.017 0.000 0.844 510 Q CA 0.342 56.136 55.803 -0.016 0.000 0.957 510 Q CB 1.142 29.872 28.738 -0.012 0.000 1.127 510 Q HN 0.471 nan 8.270 nan 0.000 0.503 511 G N 1.066 109.851 108.800 -0.025 0.000 2.175 511 G HA2 -0.231 3.762 3.960 0.055 0.000 0.244 511 G HA3 -0.231 3.762 3.960 0.055 0.000 0.244 511 G C 0.079 174.967 174.900 -0.019 0.000 0.982 511 G CA -0.153 44.934 45.100 -0.023 0.000 0.641 511 G HN 0.197 nan 8.290 nan 0.000 0.527 512 L N 0.043 121.254 121.223 -0.020 0.000 2.439 512 L HA 0.544 4.918 4.340 0.055 0.000 0.259 512 L C 1.004 177.860 176.870 -0.023 0.000 1.129 512 L CA -0.103 54.726 54.840 -0.018 0.000 0.803 512 L CB 0.574 42.623 42.059 -0.017 0.000 1.161 512 L HN 0.085 nan 8.230 nan 0.000 0.462 513 D N -0.046 120.343 120.400 -0.019 0.000 3.041 513 D HA -0.175 4.498 4.640 0.055 0.000 0.220 513 D C 0.308 176.598 176.300 -0.016 0.000 1.157 513 D CA 0.913 54.900 54.000 -0.023 0.000 0.876 513 D CB -0.633 40.145 40.800 -0.036 0.000 1.107 513 D HN 0.560 nan 8.370 nan 0.000 0.422 514 K N 0.020 120.416 120.400 -0.007 0.000 2.440 514 K HA 0.081 4.434 4.320 0.055 0.000 0.275 514 K C 0.942 177.555 176.600 0.023 0.000 1.082 514 K CA 0.893 57.184 56.287 0.007 0.000 1.135 514 K CB 0.026 32.535 32.500 0.014 0.000 0.864 514 K HN 0.430 nan 8.250 nan 0.000 0.479 515 c N 2.316 120.941 118.600 0.041 0.000 4.933 515 c HA -0.193 4.410 4.570 0.055 0.000 0.249 515 c C 0.576 174.697 174.090 0.052 0.000 1.406 515 c CA 0.331 56.699 56.329 0.065 0.000 1.505 515 c CB -2.549 39.998 42.510 0.062 0.000 1.870 515 c HN 0.766 nan 8.230 nan 0.000 0.651 516 V N -0.201 119.722 119.914 0.015 0.000 2.763 516 V HA 0.351 4.504 4.120 0.055 0.000 0.306 516 V C -0.820 175.257 176.094 -0.029 0.000 1.059 516 V CA -0.144 62.145 62.300 -0.018 0.000 1.138 516 V CB 0.417 32.206 31.823 -0.058 0.000 0.940 516 V HN 0.423 nan 8.190 nan 0.000 0.489 517 P HA 0.174 nan 4.420 nan 0.000 0.228 517 P C -0.801 176.175 177.300 -0.539 0.000 1.748 517 P CA 0.195 63.299 63.100 0.007 0.000 0.909 517 P CB -0.698 31.085 31.700 0.138 0.000 1.882 518 N N -2.194 115.988 118.700 -0.863 0.000 2.610 518 N HA 0.103 4.876 4.740 0.055 0.000 0.264 518 N C 0.432 175.436 175.510 -0.843 0.000 1.348 518 N CA -0.843 51.569 53.050 -1.063 0.000 0.819 518 N CB 0.273 38.501 38.487 -0.433 0.000 1.521 518 N HN -0.208 nan 8.380 nan 0.000 0.497 519 S N -0.822 114.575 115.700 -0.505 0.000 2.672 519 S HA -0.124 4.380 4.470 0.055 0.000 0.250 519 S C 0.808 175.377 174.600 -0.052 0.000 0.975 519 S CA 0.491 58.644 58.200 -0.079 0.000 0.971 519 S CB -0.588 62.651 63.200 0.065 0.000 0.765 519 S HN 0.590 nan 8.310 nan 0.000 0.543 520 K N 0.513 120.846 120.400 -0.113 0.000 2.243 520 K HA 0.082 4.435 4.320 0.055 0.000 0.201 520 K C 0.718 177.282 176.600 -0.059 0.000 1.051 520 K CA 0.488 56.733 56.287 -0.070 0.000 0.970 520 K CB 0.022 32.475 32.500 -0.077 0.000 0.755 520 K HN 0.498 nan 8.250 nan 0.000 0.465 521 E N 2.087 122.254 120.200 -0.055 0.000 2.344 521 E HA -0.046 4.337 4.350 0.055 0.000 0.270 521 E C 0.655 177.234 176.600 -0.036 0.000 1.021 521 E CA 0.313 56.699 56.400 -0.024 0.000 0.887 521 E CB 1.244 30.978 29.700 0.056 0.000 0.997 521 E HN -0.055 nan 8.360 nan 0.000 0.429 522 K N 3.437 123.723 120.400 -0.189 0.000 2.032 522 K HA -0.176 4.177 4.320 0.055 0.000 0.209 522 K C 0.104 176.537 176.600 -0.278 0.000 1.048 522 K CA 1.345 57.417 56.287 -0.357 0.000 0.927 522 K CB -0.111 31.957 32.500 -0.720 0.000 0.712 522 K HN 0.596 nan 8.250 nan 0.000 0.441 523 Y N -0.164 120.143 120.300 0.011 0.000 2.933 523 Y HA 0.160 4.745 4.550 0.059 0.000 0.380 523 Y C -0.699 175.254 175.900 0.088 0.000 1.056 523 Y CA -1.027 57.077 58.100 0.006 0.000 1.704 523 Y CB -0.703 37.748 38.460 -0.016 0.000 1.558 523 Y HN 0.049 nan 8.280 nan 0.000 0.501 524 Y N 0.498 120.866 120.300 0.114 0.000 2.342 524 Y HA 0.652 5.237 4.550 0.059 0.000 0.334 524 Y C 0.743 176.704 175.900 0.103 0.000 1.067 524 Y CA -0.142 58.018 58.100 0.100 0.000 1.128 524 Y CB 0.878 39.376 38.460 0.063 0.000 1.200 524 Y HN 0.494 nan 8.280 nan 0.000 0.464 525 G N 3.748 112.039 108.800 -0.848 0.000 2.796 525 G HA2 -0.357 3.636 3.960 0.055 0.000 0.226 525 G HA3 -0.357 3.636 3.960 0.055 0.000 0.226 525 G C -0.123 174.674 174.900 -0.172 0.000 1.381 525 G CA 0.125 44.835 45.100 -0.649 0.000 0.867 525 G HN 0.800 nan 8.290 nan 0.000 0.552 526 Y N 0.218 120.500 120.300 -0.030 0.000 2.030 526 Y HA -0.196 4.386 4.550 0.053 0.000 0.272 526 Y C 3.480 179.443 175.900 0.105 0.000 1.185 526 Y CA 2.832 60.951 58.100 0.032 0.000 1.120 526 Y CB -1.215 37.243 38.460 -0.004 0.000 0.955 526 Y HN 0.619 nan 8.280 nan 0.000 0.495 527 T N -0.684 114.055 114.554 0.309 0.000 2.777 527 T HA -0.121 4.262 4.350 0.055 0.000 0.266 527 T C 2.241 177.084 174.700 0.237 0.000 1.040 527 T CA 1.372 63.673 62.100 0.336 0.000 1.141 527 T CB -0.973 68.103 68.868 0.346 0.000 0.868 527 T HN 0.593 nan 8.240 nan 0.000 0.444 528 G N 1.044 109.942 108.800 0.164 0.000 2.418 528 G HA2 -0.039 3.954 3.960 0.055 0.000 0.217 528 G HA3 -0.039 3.954 3.960 0.055 0.000 0.217 528 G C 1.795 176.776 174.900 0.136 0.000 1.158 528 G CA 0.854 46.037 45.100 0.137 0.000 0.771 528 G HN 0.572 nan 8.290 nan 0.000 0.545 529 A N 0.055 122.946 122.820 0.117 0.000 1.969 529 A HA 0.155 4.508 4.320 0.055 0.000 0.218 529 A C 2.112 179.726 177.584 0.050 0.000 1.169 529 A CA 1.347 53.423 52.037 0.065 0.000 0.635 529 A CB -0.430 18.627 19.000 0.094 0.000 0.810 529 A HN 0.373 nan 8.150 nan 0.000 0.445 530 F N 0.483 120.430 119.950 -0.004 0.000 2.206 530 F HA -0.006 4.549 4.527 0.046 0.000 0.298 530 F C 2.237 178.021 175.800 -0.026 0.000 1.090 530 F CA 1.457 59.462 58.000 0.007 0.000 1.323 530 F CB -0.236 38.823 39.000 0.099 0.000 1.028 530 F HN 0.209 nan 8.300 nan 0.000 0.492 531 R N -0.465 119.887 120.500 -0.246 0.000 2.096 531 R HA -0.204 4.169 4.340 0.055 0.000 0.235 531 R C 2.564 178.595 176.300 -0.448 0.000 1.127 531 R CA 1.564 57.279 56.100 -0.641 0.000 0.968 531 R CB -1.166 28.484 30.300 -1.083 0.000 0.861 531 R HN 0.515 nan 8.270 nan 0.000 0.440 532 c N 0.498 118.781 118.600 -0.528 0.000 2.411 532 c HA -0.078 4.525 4.570 0.055 0.000 0.279 532 c C 2.414 176.199 174.090 -0.508 0.000 1.288 532 c CA 0.817 56.607 56.329 -0.898 0.000 1.764 532 c CB -0.997 41.022 42.510 -0.817 0.000 1.974 532 c HN 0.651 nan 8.230 nan 0.000 0.498 533 L N 1.601 122.600 121.223 -0.373 0.000 2.102 533 L HA 0.297 4.670 4.340 0.055 0.000 0.202 533 L C 2.680 179.426 176.870 -0.207 0.000 1.076 533 L CA 2.160 56.841 54.840 -0.266 0.000 0.761 533 L CB -0.945 40.981 42.059 -0.221 0.000 0.921 533 L HN 0.250 nan 8.230 nan 0.000 0.444 534 A N -0.551 122.104 122.820 -0.276 0.000 1.978 534 A HA -0.215 4.138 4.320 0.055 0.000 0.220 534 A C 1.972 179.540 177.584 -0.027 0.000 1.170 534 A CA 1.932 53.915 52.037 -0.090 0.000 0.636 534 A CB -0.627 18.372 19.000 -0.001 0.000 0.810 534 A HN 0.655 nan 8.150 nan 0.000 0.448 535 E N -0.340 119.812 120.200 -0.080 0.000 2.437 535 E HA 0.045 4.428 4.350 0.055 0.000 0.189 535 E C -0.623 175.935 176.600 -0.070 0.000 1.054 535 E CA 0.160 56.538 56.400 -0.036 0.000 0.874 535 E CB 0.023 29.717 29.700 -0.010 0.000 1.011 535 E HN 0.460 nan 8.360 nan 0.000 0.474 536 D N 0.049 120.386 120.400 -0.105 0.000 2.837 536 D HA -0.165 4.508 4.640 0.055 0.000 0.230 536 D C 0.951 177.185 176.300 -0.110 0.000 1.152 536 D CA 0.384 54.323 54.000 -0.101 0.000 0.736 536 D CB -1.313 39.446 40.800 -0.069 0.000 1.084 536 D HN 0.154 nan 8.370 nan 0.000 0.429 537 V N -0.548 119.266 119.914 -0.166 0.000 2.379 537 V HA 0.065 4.218 4.120 0.055 0.000 0.243 537 V C 1.792 177.787 176.094 -0.164 0.000 1.035 537 V CA 1.921 64.123 62.300 -0.165 0.000 1.035 537 V CB 0.160 31.814 31.823 -0.282 0.000 0.673 537 V HN 0.366 nan 8.190 nan 0.000 0.457 538 G N -1.308 107.362 108.800 -0.218 0.000 2.471 538 G HA2 0.361 4.355 3.960 0.055 0.000 0.332 538 G HA3 0.361 4.355 3.960 0.055 0.000 0.332 538 G C -0.191 174.603 174.900 -0.178 0.000 1.176 538 G CA -0.195 44.785 45.100 -0.199 0.000 0.949 538 G HN 0.137 nan 8.290 nan 0.000 0.488 539 D N -1.217 119.082 120.400 -0.168 0.000 2.271 539 D HA 0.027 4.701 4.640 0.055 0.000 0.206 539 D C 0.532 176.734 176.300 -0.163 0.000 0.967 539 D CA 0.859 54.779 54.000 -0.134 0.000 0.867 539 D CB 1.159 41.903 40.800 -0.093 0.000 0.960 539 D HN 0.133 nan 8.370 nan 0.000 0.509 540 V N -0.156 119.598 119.914 -0.266 0.000 2.888 540 V HA 0.674 4.828 4.120 0.055 0.000 0.309 540 V C -1.803 173.967 176.094 -0.539 0.000 1.114 540 V CA -0.754 61.325 62.300 -0.368 0.000 0.940 540 V CB 2.036 33.606 31.823 -0.423 0.000 1.021 540 V HN 0.030 nan 8.190 nan 0.000 0.426 541 A N 5.422 127.960 122.820 -0.470 0.000 2.355 541 A HA 0.889 5.242 4.320 0.055 0.000 0.317 541 A C -1.354 175.994 177.584 -0.394 0.000 1.094 541 A CA -0.380 51.431 52.037 -0.378 0.000 0.764 541 A CB 1.114 20.052 19.000 -0.105 0.000 1.230 541 A HN 0.789 nan 8.150 nan 0.000 0.448 542 F N 2.956 122.878 119.950 -0.046 0.000 2.300 542 F HA 0.441 4.998 4.527 0.051 0.000 0.364 542 F C 0.785 176.667 175.800 0.137 0.000 1.090 542 F CA -0.322 57.713 58.000 0.058 0.000 1.200 542 F CB 1.073 40.092 39.000 0.033 0.000 1.493 542 F HN 0.540 nan 8.300 nan 0.000 0.518 543 V N -0.091 120.013 119.914 0.315 0.000 4.781 543 V HA 0.686 4.839 4.120 0.055 0.000 0.288 543 V C -0.618 175.656 176.094 0.301 0.000 1.442 543 V CA -1.034 61.473 62.300 0.345 0.000 0.846 543 V CB 1.651 33.641 31.823 0.278 0.000 1.330 543 V HN 0.398 nan 8.190 nan 0.000 0.450 544 K N -0.401 120.091 120.400 0.152 0.000 2.328 544 K HA 0.490 4.843 4.320 0.055 0.000 0.246 544 K C 0.549 177.136 176.600 -0.022 0.000 0.955 544 K CA -0.182 56.139 56.287 0.056 0.000 0.817 544 K CB 1.819 34.216 32.500 -0.172 0.000 1.208 544 K HN 0.594 nan 8.250 nan 0.000 0.432 545 N N 1.712 120.430 118.700 0.030 0.000 2.058 545 N HA -0.319 4.455 4.740 0.055 0.000 0.200 545 N C 0.546 176.082 175.510 0.044 0.000 1.033 545 N CA 2.857 55.940 53.050 0.055 0.000 0.880 545 N CB -0.469 38.036 38.487 0.030 0.000 1.069 545 N HN 0.784 nan 8.380 nan 0.000 0.461 546 D N -1.489 118.862 120.400 -0.083 0.000 2.203 546 D HA -0.143 4.530 4.640 0.055 0.000 0.199 546 D C 1.712 177.936 176.300 -0.128 0.000 0.997 546 D CA 1.748 55.681 54.000 -0.112 0.000 0.863 546 D CB -0.660 40.004 40.800 -0.226 0.000 0.928 546 D HN 0.403 nan 8.370 nan 0.000 0.458 547 T N -0.075 114.338 114.554 -0.235 0.000 2.759 547 T HA -0.124 4.259 4.350 0.055 0.000 0.269 547 T C 2.128 176.486 174.700 -0.570 0.000 1.042 547 T CA 0.810 62.714 62.100 -0.327 0.000 1.140 547 T CB -0.308 68.402 68.868 -0.264 0.000 0.864 547 T HN 0.056 nan 8.240 nan 0.000 0.455 548 V N -0.482 119.110 119.914 -0.535 0.000 2.453 548 V HA -0.096 4.057 4.120 0.055 0.000 0.247 548 V C 2.083 177.873 176.094 -0.508 0.000 1.048 548 V CA 1.125 62.957 62.300 -0.780 0.000 1.049 548 V CB -0.693 30.830 31.823 -0.499 0.000 0.672 548 V HN 0.556 nan 8.190 nan 0.000 0.457 549 W N 0.586 121.699 121.300 -0.311 0.000 2.381 549 W HA -0.052 4.633 4.660 0.041 0.000 0.301 549 W C 2.465 178.868 176.519 -0.193 0.000 1.205 549 W CA 1.071 58.297 57.345 -0.199 0.000 1.285 549 W CB -0.431 28.940 29.460 -0.149 0.000 1.133 549 W HN 0.214 nan 8.180 nan 0.000 0.521 550 E N -0.338 119.865 120.200 0.003 0.000 2.338 550 E HA -0.118 4.265 4.350 0.055 0.000 0.197 550 E C 0.767 177.309 176.600 -0.097 0.000 1.007 550 E CA 0.674 57.045 56.400 -0.048 0.000 0.849 550 E CB -0.206 29.451 29.700 -0.070 0.000 0.774 550 E HN 0.257 nan 8.360 nan 0.000 0.506 551 N N 0.592 119.183 118.700 -0.182 0.000 2.351 551 N HA 0.039 4.812 4.740 0.055 0.000 0.254 551 N C -0.710 174.746 175.510 -0.089 0.000 1.241 551 N CA 0.247 53.209 53.050 -0.146 0.000 0.883 551 N CB 1.355 39.809 38.487 -0.056 0.000 1.202 551 N HN 0.051 nan 8.380 nan 0.000 0.512 552 T N -2.854 111.638 114.554 -0.102 0.000 2.883 552 T HA 0.382 4.765 4.350 0.055 0.000 0.301 552 T C -0.054 174.613 174.700 -0.055 0.000 1.158 552 T CA -0.586 61.485 62.100 -0.048 0.000 1.007 552 T CB 1.773 70.594 68.868 -0.079 0.000 1.186 552 T HN -0.035 nan 8.240 nan 0.000 0.499 553 N N 0.198 118.880 118.700 -0.029 0.000 2.740 553 N HA -0.111 4.662 4.740 0.055 0.000 0.248 553 N C 1.028 176.523 175.510 -0.025 0.000 1.062 553 N CA 1.920 54.953 53.050 -0.028 0.000 0.704 553 N CB -1.557 36.907 38.487 -0.038 0.000 0.968 553 N HN 1.829 nan 8.380 nan 0.000 0.547 554 G N -1.265 107.513 108.800 -0.037 0.000 2.155 554 G HA2 -0.362 3.631 3.960 0.055 0.000 0.257 554 G HA3 -0.362 3.631 3.960 0.055 0.000 0.257 554 G C 0.711 175.587 174.900 -0.041 0.000 0.983 554 G CA 0.527 45.603 45.100 -0.040 0.000 0.676 554 G HN 0.474 nan 8.290 nan 0.000 0.528 555 E N -0.156 120.017 120.200 -0.046 0.000 2.371 555 E HA 0.054 4.437 4.350 0.055 0.000 0.194 555 E C 2.274 178.839 176.600 -0.058 0.000 1.012 555 E CA 1.027 57.404 56.400 -0.038 0.000 0.860 555 E CB 0.189 29.875 29.700 -0.024 0.000 0.811 555 E HN 0.503 nan 8.360 nan 0.000 0.502 556 S N -0.418 115.223 115.700 -0.098 0.000 2.452 556 S HA -0.067 4.436 4.470 0.055 0.000 0.225 556 S C 1.346 175.879 174.600 -0.112 0.000 1.057 556 S CA 1.942 60.066 58.200 -0.125 0.000 0.949 556 S CB 0.057 63.109 63.200 -0.247 0.000 0.836 556 S HN 0.350 nan 8.310 nan 0.000 0.518 557 T N -0.988 113.491 114.554 -0.124 0.000 6.412 557 T HA -0.206 4.177 4.350 0.055 0.000 0.279 557 T C 0.077 174.714 174.700 -0.104 0.000 2.177 557 T CA 1.108 63.155 62.100 -0.089 0.000 3.599 557 T CB -2.641 66.199 68.868 -0.046 0.000 1.259 557 T HN 1.162 nan 8.240 nan 0.000 1.146 558 A N 2.400 125.109 122.820 -0.186 0.000 2.454 558 A HA 0.499 4.852 4.320 0.055 0.000 0.260 558 A C 1.590 179.038 177.584 -0.226 0.000 1.106 558 A CA 0.354 52.277 52.037 -0.190 0.000 0.780 558 A CB 0.179 19.004 19.000 -0.293 0.000 1.044 558 A HN 0.652 nan 8.150 nan 0.000 0.498 559 D N 3.093 123.476 120.400 -0.029 0.000 2.360 559 D HA -0.292 4.381 4.640 0.055 0.000 0.192 559 D C 1.232 177.571 176.300 0.065 0.000 1.025 559 D CA 2.195 56.218 54.000 0.039 0.000 0.903 559 D CB -0.422 40.449 40.800 0.119 0.000 0.900 559 D HN 0.934 nan 8.370 nan 0.000 0.452 560 W N 0.496 121.833 121.300 0.062 0.000 3.139 560 W HA 0.608 5.298 4.660 0.050 0.000 0.260 560 W C 1.118 177.684 176.519 0.078 0.000 1.312 560 W CA 0.320 57.704 57.345 0.066 0.000 1.606 560 W CB -0.151 29.355 29.460 0.078 0.000 1.118 560 W HN 0.084 nan 8.180 nan 0.000 0.675 561 A N 0.760 123.155 122.820 -0.709 0.000 2.469 561 A HA 0.149 4.502 4.320 0.055 0.000 0.245 561 A C 1.923 179.339 177.584 -0.280 0.000 1.221 561 A CA -0.233 51.426 52.037 -0.630 0.000 0.946 561 A CB -0.020 18.255 19.000 -1.209 0.000 1.049 561 A HN 0.083 nan 8.150 nan 0.000 0.529 562 K N 0.739 121.017 120.400 -0.205 0.000 2.074 562 K HA -0.116 4.237 4.320 0.055 0.000 0.209 562 K C 0.538 177.105 176.600 -0.055 0.000 1.048 562 K CA 1.438 57.660 56.287 -0.108 0.000 0.926 562 K CB -0.125 32.333 32.500 -0.069 0.000 0.713 562 K HN 0.337 nan 8.250 nan 0.000 0.444 563 N N 0.781 119.464 118.700 -0.028 0.000 2.268 563 N HA 0.086 4.859 4.740 0.055 0.000 0.204 563 N C -0.190 175.335 175.510 0.024 0.000 1.124 563 N CA 0.156 53.205 53.050 -0.002 0.000 0.838 563 N CB 0.325 38.816 38.487 0.006 0.000 0.994 563 N HN 0.118 nan 8.380 nan 0.000 0.489 564 L N 1.228 122.479 121.223 0.045 0.000 2.360 564 L HA 0.184 4.557 4.340 0.055 0.000 0.276 564 L C 0.725 177.677 176.870 0.137 0.000 1.121 564 L CA 0.122 55.051 54.840 0.148 0.000 0.845 564 L CB 0.602 42.806 42.059 0.242 0.000 1.143 564 L HN -0.248 nan 8.230 nan 0.000 0.452 565 K N 3.757 124.249 120.400 0.152 0.000 2.292 565 K HA 0.305 4.659 4.320 0.055 0.000 0.257 565 K C 0.735 177.444 176.600 0.181 0.000 0.940 565 K CA -0.549 55.793 56.287 0.092 0.000 0.811 565 K CB 1.742 34.253 32.500 0.018 0.000 1.120 565 K HN 0.477 nan 8.250 nan 0.000 0.428 566 R N 1.193 121.744 120.500 0.084 0.000 2.117 566 R HA -0.145 4.229 4.340 0.055 0.000 0.243 566 R C 1.251 177.612 176.300 0.101 0.000 1.143 566 R CA 1.243 57.377 56.100 0.057 0.000 0.968 566 R CB 0.158 30.297 30.300 -0.268 0.000 0.863 566 R HN 0.569 nan 8.270 nan 0.000 0.444 567 E N 0.795 121.005 120.200 0.016 0.000 2.333 567 E HA -0.148 4.235 4.350 0.055 0.000 0.198 567 E C 0.568 177.145 176.600 -0.038 0.000 1.007 567 E CA 0.941 57.336 56.400 -0.009 0.000 0.845 567 E CB -0.049 29.636 29.700 -0.026 0.000 0.766 567 E HN 0.309 nan 8.360 nan 0.000 0.507 568 D N -0.728 119.611 120.400 -0.103 0.000 2.328 568 D HA 0.011 4.684 4.640 0.055 0.000 0.226 568 D C -0.150 175.828 176.300 -0.536 0.000 1.066 568 D CA 0.243 54.051 54.000 -0.320 0.000 0.861 568 D CB -0.076 40.461 40.800 -0.437 0.000 0.912 568 D HN 0.044 nan 8.370 nan 0.000 0.521 569 F N 0.241 120.184 119.950 -0.012 0.000 2.579 569 F HA 0.510 5.060 4.527 0.038 0.000 0.324 569 F C 0.728 176.530 175.800 0.003 0.000 1.058 569 F CA -0.891 57.114 58.000 0.008 0.000 0.944 569 F CB 1.685 40.714 39.000 0.049 0.000 1.245 569 F HN -0.492 nan 8.300 nan 0.000 0.477 570 R N 1.518 122.155 120.500 0.228 0.000 2.668 570 R HA 0.542 4.915 4.340 0.055 0.000 0.272 570 R C -1.679 174.707 176.300 0.143 0.000 1.019 570 R CA -0.881 55.302 56.100 0.139 0.000 0.894 570 R CB 2.330 32.680 30.300 0.083 0.000 1.228 570 R HN 0.604 nan 8.270 nan 0.000 0.460 571 L N 3.286 124.582 121.223 0.122 0.000 2.307 571 L HA 0.516 4.889 4.340 0.055 0.000 0.282 571 L C 0.089 177.033 176.870 0.124 0.000 1.051 571 L CA -0.772 54.144 54.840 0.126 0.000 0.804 571 L CB 0.949 43.080 42.059 0.119 0.000 1.197 571 L HN 0.284 nan 8.230 nan 0.000 0.431 572 L N 2.951 124.270 121.223 0.159 0.000 2.260 572 L HA 0.356 4.729 4.340 0.055 0.000 0.289 572 L C -0.268 176.695 176.870 0.154 0.000 1.057 572 L CA -0.449 54.511 54.840 0.200 0.000 0.811 572 L CB 1.035 43.286 42.059 0.320 0.000 1.184 572 L HN 0.705 nan 8.230 nan 0.000 0.429 573 c N 2.849 121.497 118.600 0.081 0.000 2.335 573 c HA 0.290 4.893 4.570 0.055 0.000 0.363 573 c C 1.978 175.993 174.090 -0.125 0.000 1.198 573 c CA -0.811 55.494 56.329 -0.040 0.000 2.279 573 c CB 1.109 43.593 42.510 -0.045 0.000 2.334 573 c HN 0.807 nan 8.230 nan 0.000 0.559 574 L N 1.205 122.252 121.223 -0.294 0.000 2.291 574 L HA -0.078 4.295 4.340 0.055 0.000 0.214 574 L C 1.753 178.498 176.870 -0.208 0.000 1.120 574 L CA 1.276 55.840 54.840 -0.460 0.000 0.799 574 L CB -0.517 41.256 42.059 -0.477 0.000 0.925 574 L HN 0.815 nan 8.230 nan 0.000 0.446 575 D N -0.511 119.826 120.400 -0.104 0.000 2.324 575 D HA 0.039 4.712 4.640 0.055 0.000 0.235 575 D C 1.422 177.740 176.300 0.030 0.000 1.095 575 D CA 0.665 54.645 54.000 -0.033 0.000 0.871 575 D CB 0.028 40.806 40.800 -0.036 0.000 0.906 575 D HN 0.221 nan 8.370 nan 0.000 0.522 576 G N -1.039 107.809 108.800 0.080 0.000 2.176 576 G HA2 -0.268 3.725 3.960 0.055 0.000 0.253 576 G HA3 -0.268 3.725 3.960 0.055 0.000 0.253 576 G C 0.465 175.427 174.900 0.102 0.000 0.979 576 G CA 0.425 45.606 45.100 0.135 0.000 0.641 576 G HN 0.498 nan 8.290 nan 0.000 0.530 577 T N 0.272 114.868 114.554 0.070 0.000 2.902 577 T HA 0.673 5.056 4.350 0.055 0.000 0.280 577 T C 0.479 175.221 174.700 0.070 0.000 0.992 577 T CA -0.162 61.972 62.100 0.056 0.000 1.015 577 T CB 1.022 69.908 68.868 0.029 0.000 1.044 577 T HN 0.388 nan 8.240 nan 0.000 0.520 578 R N 1.093 121.629 120.500 0.060 0.000 2.599 578 R HA 0.608 4.981 4.340 0.055 0.000 0.295 578 R C -0.560 175.773 176.300 0.054 0.000 0.963 578 R CA -0.746 55.394 56.100 0.066 0.000 0.883 578 R CB 1.705 32.042 30.300 0.061 0.000 1.171 578 R HN 0.469 nan 8.270 nan 0.000 0.450 579 K N 2.185 122.622 120.400 0.061 0.000 2.480 579 K HA 0.486 4.840 4.320 0.055 0.000 0.258 579 K C -2.722 173.918 176.600 0.067 0.000 0.990 579 K CA -2.190 54.131 56.287 0.056 0.000 0.857 579 K CB 2.271 34.803 32.500 0.053 0.000 1.384 579 K HN 0.241 nan 8.250 nan 0.000 0.446 580 P HA -0.057 nan 4.420 nan 0.000 0.272 580 P C 0.776 178.126 177.300 0.083 0.000 1.230 580 P CA -0.405 62.732 63.100 0.062 0.000 0.788 580 P CB 0.509 32.239 31.700 0.050 0.000 0.949 581 V N -0.916 119.034 119.914 0.060 0.000 3.241 581 V HA -0.137 4.016 4.120 0.055 0.000 0.269 581 V C 1.351 177.585 176.094 0.233 0.000 1.151 581 V CA 2.139 64.490 62.300 0.084 0.000 1.158 581 V CB -2.112 29.651 31.823 -0.099 0.000 0.764 581 V HN 0.646 nan 8.190 nan 0.000 0.508 582 T N -2.889 111.788 114.554 0.206 0.000 3.113 582 T HA 0.138 4.521 4.350 0.055 0.000 0.256 582 T C 1.010 175.837 174.700 0.211 0.000 1.131 582 T CA 0.827 63.120 62.100 0.323 0.000 1.074 582 T CB -0.138 68.872 68.868 0.237 0.000 0.944 582 T HN 0.488 nan 8.240 nan 0.000 0.516 583 E N 0.392 120.686 120.200 0.158 0.000 2.651 583 E HA 0.626 5.010 4.350 0.055 0.000 0.213 583 E C 1.500 178.174 176.600 0.122 0.000 1.028 583 E CA -0.089 56.379 56.400 0.113 0.000 1.183 583 E CB -0.089 29.659 29.700 0.079 0.000 1.188 583 E HN 0.500 nan 8.360 nan 0.000 0.444 584 A N 0.138 123.052 122.820 0.156 0.000 2.019 584 A HA -0.219 4.134 4.320 0.055 0.000 0.219 584 A C 2.010 179.737 177.584 0.239 0.000 1.164 584 A CA 1.210 53.353 52.037 0.177 0.000 0.644 584 A CB -0.118 18.982 19.000 0.166 0.000 0.805 584 A HN 0.233 nan 8.150 nan 0.000 0.449 585 Q N 0.538 120.433 119.800 0.159 0.000 2.437 585 Q HA -0.059 4.314 4.340 0.055 0.000 0.210 585 Q C 1.478 177.609 176.000 0.217 0.000 0.972 585 Q CA 1.573 57.481 55.803 0.175 0.000 0.903 585 Q CB -0.249 28.525 28.738 0.060 0.000 0.967 585 Q HN 0.694 nan 8.270 nan 0.000 0.486 586 S N -2.953 112.813 115.700 0.110 0.000 2.846 586 S HA 0.258 4.761 4.470 0.055 0.000 0.249 586 S C 0.005 174.551 174.600 -0.091 0.000 1.028 586 S CA -0.226 57.969 58.200 -0.009 0.000 1.043 586 S CB 0.088 63.290 63.200 0.002 0.000 0.990 586 S HN 0.255 nan 8.310 nan 0.000 0.564 587 c N 3.706 122.254 118.600 -0.086 0.000 3.079 587 c HA 0.445 5.048 4.570 0.055 0.000 0.246 587 c C -0.646 173.421 174.090 -0.037 0.000 1.025 587 c CA -0.359 55.910 56.329 -0.100 0.000 1.081 587 c CB -1.109 41.401 42.510 0.001 0.000 1.757 587 c HN 0.778 nan 8.230 nan 0.000 0.646 588 H N 0.653 119.713 119.070 -0.017 0.000 2.834 588 H HA 0.496 5.089 4.556 0.062 0.000 0.369 588 H C 0.172 175.466 175.328 -0.057 0.000 1.174 588 H CA -0.906 55.137 56.048 -0.008 0.000 1.165 588 H CB 0.963 30.722 29.762 -0.004 0.000 1.820 588 H HN 0.294 nan 8.280 nan 0.000 0.558 589 L N 0.059 121.337 121.223 0.092 0.000 2.270 589 L HA 0.344 4.717 4.340 0.055 0.000 0.210 589 L C 0.892 177.772 176.870 0.016 0.000 1.104 589 L CA 1.026 55.843 54.840 -0.038 0.000 0.804 589 L CB -0.056 41.999 42.059 -0.008 0.000 0.937 589 L HN 0.799 nan 8.230 nan 0.000 0.450 590 A N -0.722 122.178 122.820 0.132 0.000 2.489 590 A HA 0.455 4.808 4.320 0.055 0.000 0.293 590 A C -1.597 175.954 177.584 -0.054 0.000 1.004 590 A CA -0.398 51.675 52.037 0.059 0.000 0.626 590 A CB 1.009 19.980 19.000 -0.047 0.000 1.345 590 A HN -0.214 nan 8.150 nan 0.000 0.447 591 V N 0.614 120.429 119.914 -0.165 0.000 2.398 591 V HA 0.823 4.976 4.120 0.055 0.000 0.286 591 V C 0.260 176.115 176.094 -0.399 0.000 1.026 591 V CA 0.320 62.442 62.300 -0.296 0.000 0.868 591 V CB 0.795 32.452 31.823 -0.277 0.000 0.982 591 V HN 2.247 nan 8.190 nan 0.000 0.443 592 A N 8.488 130.943 122.820 -0.609 0.000 2.312 592 A HA 0.918 5.271 4.320 0.055 0.000 0.328 592 A C -2.668 174.435 177.584 -0.800 0.000 1.158 592 A CA -2.009 49.521 52.037 -0.845 0.000 0.821 592 A CB 1.206 19.542 19.000 -1.106 0.000 1.170 592 A HN 0.796 nan 8.150 nan 0.000 0.490 593 P HA 0.051 nan 4.420 nan 0.000 0.276 593 P C -0.612 176.681 177.300 -0.012 0.000 1.243 593 P CA -0.351 62.576 63.100 -0.288 0.000 0.768 593 P CB 0.455 31.994 31.700 -0.268 0.000 0.856 594 N N 2.163 120.938 118.700 0.124 0.000 2.292 594 N HA -0.075 4.698 4.740 0.055 0.000 0.242 594 N C 0.557 176.433 175.510 0.609 0.000 1.243 594 N CA 0.525 53.819 53.050 0.407 0.000 0.851 594 N CB -0.185 38.478 38.487 0.293 0.000 1.093 594 N HN 0.520 nan 8.380 nan 0.000 0.450 595 H N -0.175 119.169 119.070 0.457 0.000 2.897 595 H HA 0.282 4.872 4.556 0.055 0.000 0.347 595 H C 0.030 175.567 175.328 0.347 0.000 1.068 595 H CA -0.321 55.968 56.048 0.402 0.000 1.426 595 H CB 0.612 30.584 29.762 0.350 0.000 1.410 595 H HN 0.553 nan 8.280 nan 0.000 0.597 596 A N 3.070 126.125 122.820 0.390 0.000 2.515 596 A HA 0.465 4.818 4.320 0.055 0.000 0.296 596 A C -0.702 177.011 177.584 0.215 0.000 1.094 596 A CA -0.726 51.451 52.037 0.233 0.000 0.718 596 A CB 1.292 20.261 19.000 -0.053 0.000 1.307 596 A HN 0.457 nan 8.150 nan 0.000 0.408 597 V N 1.195 121.249 119.914 0.233 0.000 2.583 597 V HA 0.489 4.642 4.120 0.055 0.000 0.287 597 V C 0.245 176.386 176.094 0.078 0.000 1.051 597 V CA 0.007 62.447 62.300 0.233 0.000 1.010 597 V CB 0.994 33.054 31.823 0.395 0.000 0.988 597 V HN 1.151 nan 8.190 nan 0.000 0.478 598 V N 1.964 121.878 119.914 -0.001 0.000 2.876 598 V HA 1.039 5.192 4.120 0.055 0.000 0.312 598 V C -0.356 175.691 176.094 -0.079 0.000 1.085 598 V CA -0.208 62.073 62.300 -0.032 0.000 0.945 598 V CB 1.868 33.672 31.823 -0.031 0.000 1.017 598 V HN 1.023 nan 8.190 nan 0.000 0.428 599 S N 3.119 118.788 115.700 -0.052 0.000 2.720 599 S HA 0.702 5.205 4.470 0.055 0.000 0.287 599 S C -0.538 174.035 174.600 -0.044 0.000 1.168 599 S CA -1.164 56.998 58.200 -0.063 0.000 0.832 599 S CB 1.863 65.047 63.200 -0.026 0.000 1.166 599 S HN 1.004 nan 8.310 nan 0.000 0.493 600 R N 0.690 121.163 120.500 -0.045 0.000 2.539 600 R HA 0.326 4.699 4.340 0.055 0.000 0.275 600 R C 1.770 178.063 176.300 -0.013 0.000 1.077 600 R CA 0.512 56.590 56.100 -0.037 0.000 1.097 600 R CB 0.685 30.958 30.300 -0.046 0.000 1.018 600 R HN 0.909 nan 8.270 nan 0.000 0.483 601 S N 1.297 116.993 115.700 -0.006 0.000 2.383 601 S HA -0.195 4.308 4.470 0.055 0.000 0.229 601 S C 1.132 175.741 174.600 0.014 0.000 1.030 601 S CA 1.631 59.838 58.200 0.012 0.000 1.002 601 S CB -0.216 62.993 63.200 0.016 0.000 0.829 601 S HN 0.830 nan 8.310 nan 0.000 0.467 602 D N 0.292 120.692 120.400 -0.000 0.000 2.363 602 D HA -0.030 4.643 4.640 0.055 0.000 0.226 602 D C 1.424 177.721 176.300 -0.004 0.000 1.020 602 D CA 0.197 54.194 54.000 -0.004 0.000 0.892 602 D CB -0.091 40.696 40.800 -0.023 0.000 0.900 602 D HN 0.319 nan 8.370 nan 0.000 0.531 603 R N -0.446 120.062 120.500 0.012 0.000 2.521 603 R HA 0.314 4.687 4.340 0.055 0.000 0.289 603 R C 1.865 178.220 176.300 0.091 0.000 0.936 603 R CA 0.542 56.666 56.100 0.040 0.000 1.089 603 R CB 0.123 30.433 30.300 0.017 0.000 1.348 603 R HN 0.152 nan 8.270 nan 0.000 0.536 604 A N 1.542 124.402 122.820 0.067 0.000 1.917 604 A HA -0.168 4.185 4.320 0.055 0.000 0.219 604 A C 2.267 179.912 177.584 0.102 0.000 1.182 604 A CA 2.162 54.244 52.037 0.075 0.000 0.633 604 A CB -0.467 18.567 19.000 0.057 0.000 0.819 604 A HN 0.274 nan 8.150 nan 0.000 0.448 605 A N -1.350 121.538 122.820 0.112 0.000 1.883 605 A HA -0.259 4.094 4.320 0.055 0.000 0.217 605 A C 2.178 179.860 177.584 0.164 0.000 1.186 605 A CA 1.851 53.965 52.037 0.127 0.000 0.624 605 A CB -1.005 18.073 19.000 0.131 0.000 0.822 605 A HN 0.790 nan 8.150 nan 0.000 0.444 606 H N -0.539 118.594 119.070 0.104 0.000 2.389 606 H HA -0.047 4.542 4.556 0.055 0.000 0.299 606 H C 1.968 177.372 175.328 0.127 0.000 1.081 606 H CA 1.791 57.916 56.048 0.129 0.000 1.345 606 H CB 0.125 29.958 29.762 0.118 0.000 1.393 606 H HN 0.242 nan 8.280 nan 0.000 0.520 607 V N 1.121 121.079 119.914 0.073 0.000 2.453 607 V HA -0.179 3.975 4.120 0.055 0.000 0.247 607 V C 2.501 178.656 176.094 0.101 0.000 1.048 607 V CA 1.949 64.290 62.300 0.069 0.000 1.049 607 V CB -0.444 31.454 31.823 0.124 0.000 0.672 607 V HN 0.440 nan 8.190 nan 0.000 0.457 608 E N -0.106 120.157 120.200 0.104 0.000 2.077 608 E HA -0.309 4.074 4.350 0.055 0.000 0.193 608 E C 2.285 178.944 176.600 0.099 0.000 0.989 608 E CA 1.718 58.186 56.400 0.114 0.000 0.800 608 E CB -0.088 29.671 29.700 0.098 0.000 0.746 608 E HN 0.688 nan 8.360 nan 0.000 0.452 609 Q N 0.201 120.039 119.800 0.063 0.000 2.020 609 Q HA -0.167 4.206 4.340 0.055 0.000 0.202 609 Q C 2.260 178.302 176.000 0.071 0.000 0.982 609 Q CA 2.014 57.850 55.803 0.054 0.000 0.838 609 Q CB 0.013 28.770 28.738 0.031 0.000 0.899 609 Q HN 0.235 nan 8.270 nan 0.000 0.423 610 V N 1.042 120.967 119.914 0.018 0.000 2.252 610 V HA -0.298 3.855 4.120 0.055 0.000 0.249 610 V C 2.433 178.640 176.094 0.188 0.000 1.056 610 V CA 1.587 63.935 62.300 0.079 0.000 1.022 610 V CB -0.649 31.169 31.823 -0.008 0.000 0.641 610 V HN 0.342 nan 8.190 nan 0.000 0.445 611 L N -0.785 120.566 121.223 0.214 0.000 2.012 611 L HA -0.186 4.187 4.340 0.055 0.000 0.210 611 L C 2.278 179.263 176.870 0.191 0.000 1.073 611 L CA 1.828 56.828 54.840 0.267 0.000 0.748 611 L CB -0.860 41.388 42.059 0.315 0.000 0.891 611 L HN 0.242 nan 8.230 nan 0.000 0.431 612 L N -1.657 119.662 121.223 0.160 0.000 2.012 612 L HA -0.291 4.082 4.340 0.055 0.000 0.210 612 L C 2.635 179.584 176.870 0.132 0.000 1.073 612 L CA 1.635 56.551 54.840 0.126 0.000 0.748 612 L CB -0.803 41.322 42.059 0.110 0.000 0.891 612 L HN 0.394 nan 8.230 nan 0.000 0.431 613 H N -0.566 118.539 119.070 0.059 0.000 2.423 613 H HA -0.119 4.470 4.556 0.055 0.000 0.297 613 H C 2.299 177.653 175.328 0.045 0.000 1.075 613 H CA 1.270 57.340 56.048 0.036 0.000 1.342 613 H CB 0.174 29.956 29.762 0.035 0.000 1.395 613 H HN 0.185 nan 8.280 nan 0.000 0.530 614 Q N 0.390 120.195 119.800 0.008 0.000 2.079 614 Q HA -0.169 4.204 4.340 0.055 0.000 0.200 614 Q C 2.349 178.341 176.000 -0.015 0.000 0.974 614 Q CA 1.822 57.666 55.803 0.070 0.000 0.840 614 Q CB -0.332 28.644 28.738 0.398 0.000 0.898 614 Q HN 0.869 nan 8.270 nan 0.000 0.430 615 Q N -0.644 119.141 119.800 -0.024 0.000 2.297 615 Q HA 0.034 4.407 4.340 0.055 0.000 0.204 615 Q C 1.644 177.567 176.000 -0.130 0.000 0.962 615 Q CA 1.159 56.899 55.803 -0.105 0.000 0.879 615 Q CB -0.138 28.594 28.738 -0.010 0.000 0.947 615 Q HN 0.202 nan 8.270 nan 0.000 0.462 616 A N 0.919 123.661 122.820 -0.131 0.000 2.121 616 A HA 0.025 4.378 4.320 0.055 0.000 0.218 616 A C 1.877 179.310 177.584 -0.252 0.000 1.154 616 A CA 0.785 52.743 52.037 -0.132 0.000 0.679 616 A CB -0.197 18.769 19.000 -0.057 0.000 0.795 616 A HN 0.435 nan 8.150 nan 0.000 0.458 617 L N -3.385 117.573 121.223 -0.441 0.000 2.425 617 L HA 0.234 4.607 4.340 0.055 0.000 0.215 617 L C 0.980 177.320 176.870 -0.883 0.000 1.065 617 L CA 0.425 54.813 54.840 -0.752 0.000 0.842 617 L CB 0.144 41.499 42.059 -1.173 0.000 1.033 617 L HN 0.345 nan 8.230 nan 0.000 0.474 618 F N -0.320 119.528 119.950 -0.171 0.000 2.781 618 F HA 0.385 4.945 4.527 0.055 0.000 0.322 618 F C 1.486 177.005 175.800 -0.468 0.000 1.108 618 F CA -0.782 57.059 58.000 -0.264 0.000 1.179 618 F CB -0.455 38.419 39.000 -0.209 0.000 1.072 618 F HN -0.138 nan 8.300 nan 0.000 0.545 619 G N 0.349 108.984 108.800 -0.276 0.000 2.529 619 G HA2 0.032 4.025 3.960 0.055 0.000 0.277 619 G HA3 0.032 4.025 3.960 0.055 0.000 0.277 619 G C 1.172 176.016 174.900 -0.093 0.000 1.383 619 G CA -0.249 44.697 45.100 -0.257 0.000 1.050 619 G HN 0.173 nan 8.290 nan 0.000 0.526 620 K N -0.722 119.734 120.400 0.093 0.000 2.032 620 K HA -0.083 4.270 4.320 0.055 0.000 0.209 620 K C 1.312 177.909 176.600 -0.004 0.000 1.048 620 K CA 1.632 57.956 56.287 0.062 0.000 0.927 620 K CB -0.171 32.373 32.500 0.073 0.000 0.712 620 K HN 0.520 nan 8.250 nan 0.000 0.441 621 N N 0.213 118.905 118.700 -0.014 0.000 2.458 621 N HA 0.125 4.898 4.740 0.055 0.000 0.274 621 N C -0.515 174.963 175.510 -0.052 0.000 1.242 621 N CA -0.573 52.460 53.050 -0.029 0.000 0.904 621 N CB 1.265 39.740 38.487 -0.021 0.000 1.206 621 N HN 0.137 nan 8.380 nan 0.000 0.510 622 G N 0.425 109.177 108.800 -0.079 0.000 2.594 622 G HA2 -0.040 3.953 3.960 0.055 0.000 0.243 622 G HA3 -0.040 3.953 3.960 0.055 0.000 0.243 622 G C 0.826 175.654 174.900 -0.121 0.000 1.229 622 G CA -0.279 44.743 45.100 -0.130 0.000 0.843 622 G HN 0.161 nan 8.290 nan 0.000 0.578 623 K N 0.152 120.456 120.400 -0.159 0.000 2.113 623 K HA -0.105 4.249 4.320 0.055 0.000 0.208 623 K C 0.819 177.360 176.600 -0.098 0.000 1.047 623 K CA 1.486 57.698 56.287 -0.124 0.000 0.928 623 K CB 0.083 32.493 32.500 -0.149 0.000 0.716 623 K HN 0.515 nan 8.250 nan 0.000 0.446 624 N N -0.707 117.916 118.700 -0.129 0.000 2.241 624 N HA -0.004 4.769 4.740 0.055 0.000 0.238 624 N C 0.816 176.393 175.510 0.113 0.000 1.244 624 N CA 0.007 53.062 53.050 0.008 0.000 0.880 624 N CB 0.220 38.752 38.487 0.075 0.000 1.179 624 N HN 0.196 nan 8.380 nan 0.000 0.513 625 c N 2.150 120.769 118.600 0.032 0.000 2.548 625 c HA 0.079 4.682 4.570 0.055 0.000 0.284 625 c C -0.421 173.666 174.090 -0.005 0.000 1.252 625 c CA 1.244 57.582 56.329 0.016 0.000 1.725 625 c CB -0.982 41.484 42.510 -0.072 0.000 2.098 625 c HN 0.164 nan 8.230 nan 0.000 0.471 626 P HA -0.095 nan 4.420 nan 0.000 0.215 626 P C 1.037 178.344 177.300 0.012 0.000 1.157 626 P CA 2.074 65.166 63.100 -0.012 0.000 0.874 626 P CB -0.231 31.462 31.700 -0.012 0.000 0.790 627 D N -0.843 119.574 120.400 0.028 0.000 2.103 627 D HA -0.076 4.597 4.640 0.055 0.000 0.199 627 D C 1.737 178.081 176.300 0.073 0.000 0.978 627 D CA 1.263 55.289 54.000 0.043 0.000 0.829 627 D CB -0.081 40.742 40.800 0.038 0.000 0.981 627 D HN 0.304 nan 8.370 nan 0.000 0.464 628 K N -1.265 119.207 120.400 0.120 0.000 2.273 628 K HA 0.159 4.512 4.320 0.055 0.000 0.206 628 K C 0.210 176.962 176.600 0.254 0.000 1.072 628 K CA -0.003 56.389 56.287 0.175 0.000 0.953 628 K CB 1.312 33.941 32.500 0.216 0.000 1.043 628 K HN 0.012 nan 8.250 nan 0.000 0.477 629 F N 0.334 120.337 119.950 0.089 0.000 2.650 629 F HA 0.306 4.866 4.527 0.056 0.000 0.310 629 F C -1.967 173.832 175.800 -0.001 0.000 1.112 629 F CA -1.167 56.812 58.000 -0.035 0.000 0.986 629 F CB 1.499 40.351 39.000 -0.246 0.000 1.285 629 F HN -0.099 nan 8.300 nan 0.000 0.440 630 c N 7.216 125.200 118.600 -1.026 0.000 2.356 630 c HA 0.353 4.956 4.570 0.055 0.000 0.324 630 c C 1.612 174.962 174.090 -1.234 0.000 1.167 630 c CA -0.755 55.088 56.329 -0.810 0.000 1.420 630 c CB 0.293 42.557 42.510 -0.410 0.000 2.036 630 c HN 1.069 nan 8.230 nan 0.000 0.435 631 L N 1.340 121.828 121.223 -1.225 0.000 2.089 631 L HA -0.159 4.214 4.340 0.055 0.000 0.213 631 L C 1.326 177.772 176.870 -0.706 0.000 1.079 631 L CA 2.034 56.185 54.840 -1.148 0.000 0.758 631 L CB -0.108 41.142 42.059 -1.348 0.000 0.891 631 L HN 0.681 nan 8.230 nan 0.000 0.433 632 F N -0.651 119.091 119.950 -0.346 0.000 2.664 632 F HA 0.199 4.760 4.527 0.057 0.000 0.301 632 F C 0.530 176.246 175.800 -0.140 0.000 1.126 632 F CA -0.243 57.642 58.000 -0.191 0.000 1.373 632 F CB -0.396 38.489 39.000 -0.192 0.000 1.042 632 F HN -0.175 nan 8.300 nan 0.000 0.535 633 K N -0.019 120.334 120.400 -0.078 0.000 2.259 633 K HA 0.604 4.957 4.320 0.055 0.000 0.252 633 K C 0.422 176.997 176.600 -0.042 0.000 0.936 633 K CA -0.383 55.872 56.287 -0.053 0.000 0.810 633 K CB 1.767 34.206 32.500 -0.102 0.000 1.143 633 K HN -0.074 nan 8.250 nan 0.000 0.427 634 S N 0.481 116.190 115.700 0.015 0.000 2.865 634 S HA 0.105 4.609 4.470 0.055 0.000 0.229 634 S C -1.009 173.627 174.600 0.060 0.000 0.759 634 S CA -0.703 57.523 58.200 0.042 0.000 1.142 634 S CB -0.718 62.525 63.200 0.071 0.000 1.380 634 S HN 0.679 nan 8.310 nan 0.000 0.525 635 E N 1.171 121.398 120.200 0.045 0.000 2.273 635 E HA -0.191 4.192 4.350 0.055 0.000 0.177 635 E C 0.169 176.817 176.600 0.081 0.000 1.511 635 E CA 0.665 57.096 56.400 0.052 0.000 0.675 635 E CB -2.210 27.521 29.700 0.052 0.000 1.094 635 E HN 0.654 nan 8.360 nan 0.000 0.348 636 T N -1.357 113.243 114.554 0.077 0.000 6.387 636 T HA -0.304 4.079 4.350 0.055 0.000 0.290 636 T C 0.843 175.638 174.700 0.159 0.000 1.901 636 T CA 2.164 64.326 62.100 0.105 0.000 3.035 636 T CB -0.461 68.468 68.868 0.102 0.000 1.917 636 T HN 0.456 nan 8.240 nan 0.000 1.121 637 K N 0.461 120.950 120.400 0.150 0.000 2.367 637 K HA 0.277 4.630 4.320 0.055 0.000 0.194 637 K C 0.743 177.454 176.600 0.184 0.000 1.027 637 K CA 0.468 56.860 56.287 0.175 0.000 1.075 637 K CB 0.152 32.743 32.500 0.152 0.000 0.845 637 K HN 0.645 nan 8.250 nan 0.000 0.529 638 N N 1.530 120.330 118.700 0.166 0.000 2.696 638 N HA -0.182 4.591 4.740 0.055 0.000 0.256 638 N C -1.330 174.295 175.510 0.192 0.000 1.031 638 N CA -0.062 53.101 53.050 0.188 0.000 0.730 638 N CB -1.145 37.483 38.487 0.235 0.000 0.894 638 N HN 0.145 nan 8.380 nan 0.000 0.544 639 L N 1.162 122.478 121.223 0.154 0.000 2.265 639 L HA 0.347 4.720 4.340 0.055 0.000 0.288 639 L C 1.610 178.525 176.870 0.076 0.000 1.058 639 L CA -0.599 54.315 54.840 0.123 0.000 0.809 639 L CB 0.877 42.998 42.059 0.104 0.000 1.179 639 L HN 0.366 nan 8.230 nan 0.000 0.429 640 L N 1.656 122.888 121.223 0.013 0.000 4.081 640 L HA -0.328 4.045 4.340 0.055 0.000 0.374 640 L C -0.529 175.991 176.870 -0.583 0.000 0.713 640 L CA 1.493 56.186 54.840 -0.245 0.000 2.809 640 L CB -1.080 40.772 42.059 -0.346 0.000 0.820 640 L HN 0.441 nan 8.230 nan 0.000 0.697 641 F N -0.532 119.531 119.950 0.189 0.000 2.641 641 F HA 0.426 4.986 4.527 0.054 0.000 0.308 641 F C 0.460 176.346 175.800 0.144 0.000 1.105 641 F CA -1.091 57.027 58.000 0.197 0.000 0.964 641 F CB 0.794 39.937 39.000 0.239 0.000 1.294 641 F HN -0.161 nan 8.300 nan 0.000 0.442 642 N N 1.657 120.536 118.700 0.298 0.000 2.395 642 N HA -0.028 4.745 4.740 0.055 0.000 0.246 642 N C 0.403 175.967 175.510 0.089 0.000 1.246 642 N CA 0.351 53.483 53.050 0.136 0.000 0.879 642 N CB 0.786 39.267 38.487 -0.009 0.000 1.098 642 N HN 0.610 nan 8.380 nan 0.000 0.444 643 D N 0.439 120.876 120.400 0.061 0.000 2.310 643 D HA -0.120 4.553 4.640 0.055 0.000 0.212 643 D C 1.071 177.358 176.300 -0.023 0.000 0.965 643 D CA 0.933 54.959 54.000 0.044 0.000 0.879 643 D CB -0.095 40.728 40.800 0.038 0.000 0.921 643 D HN 0.608 nan 8.370 nan 0.000 0.510 644 N N -0.198 118.454 118.700 -0.080 0.000 2.314 644 N HA -0.053 4.720 4.740 0.055 0.000 0.200 644 N C -0.316 175.083 175.510 -0.185 0.000 1.135 644 N CA 0.006 52.983 53.050 -0.122 0.000 0.835 644 N CB -0.403 37.998 38.487 -0.143 0.000 0.989 644 N HN -0.261 nan 8.380 nan 0.000 0.478 645 T N 0.659 115.052 114.554 -0.268 0.000 2.834 645 T HA 0.011 4.394 4.350 0.055 0.000 0.298 645 T C 0.883 175.253 174.700 -0.549 0.000 0.966 645 T CA -0.214 61.588 62.100 -0.496 0.000 1.141 645 T CB 1.626 69.971 68.868 -0.871 0.000 0.905 645 T HN 0.300 nan 8.240 nan 0.000 0.535 646 E N 1.101 121.071 120.200 -0.383 0.000 2.086 646 E HA 0.043 4.426 4.350 0.055 0.000 0.190 646 E C 0.771 177.232 176.600 -0.231 0.000 0.975 646 E CA 0.475 56.737 56.400 -0.230 0.000 0.813 646 E CB 0.327 29.945 29.700 -0.136 0.000 0.768 646 E HN 0.866 nan 8.360 nan 0.000 0.457 647 c N -2.162 116.237 118.600 -0.336 0.000 3.259 647 c HA 0.530 5.133 4.570 0.055 0.000 0.344 647 c C -1.343 172.614 174.090 -0.222 0.000 1.401 647 c CA -1.399 54.823 56.329 -0.178 0.000 1.219 647 c CB 0.113 42.608 42.510 -0.026 0.000 1.521 647 c HN 0.101 nan 8.230 nan 0.000 0.455 648 L N 2.137 123.323 121.223 -0.061 0.000 2.295 648 L HA 0.715 5.088 4.340 0.055 0.000 0.285 648 L C 0.618 177.503 176.870 0.025 0.000 1.035 648 L CA -0.123 54.707 54.840 -0.018 0.000 0.806 648 L CB 1.448 43.538 42.059 0.052 0.000 1.214 648 L HN 1.059 nan 8.230 nan 0.000 0.426 649 A N 3.876 126.718 122.820 0.038 0.000 2.340 649 A HA 0.591 4.944 4.320 0.055 0.000 0.331 649 A C -0.411 177.212 177.584 0.065 0.000 1.140 649 A CA -0.774 51.289 52.037 0.043 0.000 0.801 649 A CB 0.965 19.985 19.000 0.032 0.000 1.234 649 A HN 0.698 nan 8.150 nan 0.000 0.469 650 K N 0.667 121.100 120.400 0.055 0.000 2.230 650 K HA 0.240 4.593 4.320 0.055 0.000 0.253 650 K C 0.342 176.985 176.600 0.071 0.000 1.008 650 K CA -0.139 56.185 56.287 0.061 0.000 0.910 650 K CB 0.462 32.990 32.500 0.048 0.000 0.994 650 K HN 0.614 nan 8.250 nan 0.000 0.495 651 L N 0.639 121.909 121.223 0.079 0.000 2.221 651 L HA 0.117 4.490 4.340 0.055 0.000 0.202 651 L C 0.705 177.627 176.870 0.087 0.000 1.074 651 L CA 0.496 55.400 54.840 0.107 0.000 0.795 651 L CB -0.119 42.011 42.059 0.119 0.000 0.960 651 L HN 1.009 nan 8.230 nan 0.000 0.458 652 G N -0.191 108.649 108.800 0.066 0.000 3.391 652 G HA2 0.105 4.098 3.960 0.055 0.000 0.675 652 G HA3 0.105 4.098 3.960 0.055 0.000 0.675 652 G C 0.634 175.569 174.900 0.058 0.000 0.899 652 G CA -0.035 45.096 45.100 0.051 0.000 0.755 652 G HN 0.785 nan 8.290 nan 0.000 0.475 653 G N 2.107 110.937 108.800 0.050 0.000 2.144 653 G HA2 -0.089 3.904 3.960 0.055 0.000 0.218 653 G HA3 -0.089 3.904 3.960 0.055 0.000 0.218 653 G C 0.629 175.564 174.900 0.059 0.000 0.988 653 G CA 0.526 45.656 45.100 0.050 0.000 0.659 653 G HN 2.025 nan 8.290 nan 0.000 0.522 654 R N -0.244 120.293 120.500 0.062 0.000 2.544 654 R HA -0.164 4.209 4.340 0.055 0.000 0.227 654 R C -1.753 174.591 176.300 0.074 0.000 0.776 654 R CA 0.893 57.031 56.100 0.065 0.000 0.538 654 R CB -1.134 29.198 30.300 0.054 0.000 1.265 654 R HN 0.555 nan 8.270 nan 0.000 0.528 655 P HA 0.001 nan 4.420 nan 0.000 0.275 655 P C 0.381 177.753 177.300 0.119 0.000 1.227 655 P CA -0.102 63.066 63.100 0.115 0.000 0.781 655 P CB 0.981 32.786 31.700 0.176 0.000 0.906 656 T N 0.049 114.663 114.554 0.101 0.000 2.732 656 T HA 0.072 4.455 4.350 0.055 0.000 0.287 656 T C 1.369 176.166 174.700 0.163 0.000 0.993 656 T CA -0.131 62.038 62.100 0.116 0.000 0.966 656 T CB -0.092 68.812 68.868 0.060 0.000 1.047 656 T HN 0.538 nan 8.240 nan 0.000 0.527 657 Y N -0.412 119.950 120.300 0.105 0.000 2.293 657 Y HA 0.133 4.716 4.550 0.055 0.000 0.291 657 Y C 2.206 178.224 175.900 0.197 0.000 1.137 657 Y CA 1.122 59.314 58.100 0.152 0.000 1.202 657 Y CB -0.680 37.837 38.460 0.094 0.000 0.990 657 Y HN 0.710 nan 8.280 nan 0.000 0.537 658 E N 0.758 120.507 120.200 -0.751 0.000 2.106 658 E HA -0.154 4.229 4.350 0.055 0.000 0.192 658 E C 1.937 178.451 176.600 -0.144 0.000 0.984 658 E CA 1.350 57.419 56.400 -0.551 0.000 0.806 658 E CB -0.087 29.273 29.700 -0.567 0.000 0.750 658 E HN 0.691 nan 8.360 nan 0.000 0.458 659 E N -0.133 120.032 120.200 -0.059 0.000 2.208 659 E HA -0.173 4.210 4.350 0.055 0.000 0.193 659 E C 1.682 178.329 176.600 0.079 0.000 0.988 659 E CA 0.600 57.010 56.400 0.016 0.000 0.828 659 E CB -0.031 29.692 29.700 0.039 0.000 0.763 659 E HN 0.285 nan 8.360 nan 0.000 0.478 660 Y N 1.051 121.372 120.300 0.035 0.000 2.220 660 Y HA -0.081 4.503 4.550 0.056 0.000 0.291 660 Y C 1.791 177.755 175.900 0.107 0.000 1.129 660 Y CA 1.153 59.302 58.100 0.083 0.000 1.161 660 Y CB 0.072 38.608 38.460 0.126 0.000 0.997 660 Y HN -0.077 nan 8.280 nan 0.000 0.522 661 L N -0.299 121.007 121.223 0.138 0.000 2.240 661 L HA 0.190 4.563 4.340 0.055 0.000 0.211 661 L C 1.056 177.971 176.870 0.075 0.000 1.106 661 L CA 0.567 55.496 54.840 0.150 0.000 0.793 661 L CB -0.945 41.321 42.059 0.345 0.000 0.927 661 L HN 0.410 nan 8.230 nan 0.000 0.446 662 G N -0.731 108.085 108.800 0.027 0.000 2.692 662 G HA2 -0.206 3.787 3.960 0.055 0.000 0.686 662 G HA3 -0.206 3.787 3.960 0.055 0.000 0.686 662 G C 0.279 175.195 174.900 0.026 0.000 1.243 662 G CA -0.284 44.820 45.100 0.007 0.000 0.782 662 G HN -0.025 nan 8.290 nan 0.000 0.625 663 T N 1.222 115.779 114.554 0.004 0.000 2.821 663 T HA -0.058 4.325 4.350 0.055 0.000 0.267 663 T C 2.226 176.934 174.700 0.014 0.000 1.046 663 T CA 2.590 64.691 62.100 0.001 0.000 1.139 663 T CB -0.269 68.595 68.868 -0.007 0.000 0.871 663 T HN 0.828 nan 8.240 nan 0.000 0.454 664 E N 1.157 121.370 120.200 0.023 0.000 2.021 664 E HA -0.210 4.173 4.350 0.055 0.000 0.200 664 E C 1.917 178.565 176.600 0.080 0.000 1.015 664 E CA 1.401 57.820 56.400 0.033 0.000 0.824 664 E CB -0.861 28.850 29.700 0.019 0.000 0.762 664 E HN 0.495 nan 8.360 nan 0.000 0.454 665 Y N 1.615 121.880 120.300 -0.059 0.000 2.181 665 Y HA -0.167 4.418 4.550 0.058 0.000 0.288 665 Y C 2.274 178.130 175.900 -0.074 0.000 1.146 665 Y CA 0.829 58.889 58.100 -0.066 0.000 1.164 665 Y CB -0.539 37.885 38.460 -0.060 0.000 0.982 665 Y HN -0.066 nan 8.280 nan 0.000 0.515 666 V N 0.239 120.101 119.914 -0.086 0.000 2.332 666 V HA -0.376 3.777 4.120 0.055 0.000 0.248 666 V C 2.568 178.559 176.094 -0.172 0.000 1.055 666 V CA 2.723 64.922 62.300 -0.167 0.000 1.038 666 V CB -1.519 30.305 31.823 0.001 0.000 0.651 666 V HN 0.673 nan 8.190 nan 0.000 0.450 667 T N -1.228 113.277 114.554 -0.082 0.000 2.821 667 T HA -0.119 4.264 4.350 0.055 0.000 0.267 667 T C 1.931 176.570 174.700 -0.102 0.000 1.046 667 T CA 1.419 63.480 62.100 -0.065 0.000 1.139 667 T CB -0.467 68.384 68.868 -0.028 0.000 0.871 667 T HN 0.477 nan 8.240 nan 0.000 0.454 668 A N 1.922 124.679 122.820 -0.106 0.000 1.883 668 A HA 0.063 4.417 4.320 0.055 0.000 0.217 668 A C 2.420 179.891 177.584 -0.188 0.000 1.186 668 A CA 1.616 53.594 52.037 -0.098 0.000 0.624 668 A CB -0.903 18.096 19.000 -0.001 0.000 0.822 668 A HN 0.600 nan 8.150 nan 0.000 0.444 669 I N -0.327 120.018 120.570 -0.375 0.000 2.226 669 I HA -0.266 3.937 4.170 0.055 0.000 0.245 669 I C 2.976 178.871 176.117 -0.370 0.000 1.100 669 I CA 0.934 61.935 61.300 -0.498 0.000 1.374 669 I CB -0.442 36.948 38.000 -1.016 0.000 1.057 669 I HN 0.374 nan 8.210 nan 0.000 0.413 670 A N 1.282 123.919 122.820 -0.306 0.000 1.851 670 A HA -0.241 4.112 4.320 0.055 0.000 0.216 670 A C 2.131 179.679 177.584 -0.060 0.000 1.195 670 A CA 2.039 54.014 52.037 -0.104 0.000 0.622 670 A CB -0.825 18.161 19.000 -0.023 0.000 0.831 670 A HN 0.414 nan 8.150 nan 0.000 0.444 671 N N -0.373 118.287 118.700 -0.066 0.000 2.149 671 N HA -0.159 4.614 4.740 0.055 0.000 0.188 671 N C 1.620 177.110 175.510 -0.034 0.000 1.019 671 N CA 1.665 54.692 53.050 -0.039 0.000 0.857 671 N CB -0.447 38.016 38.487 -0.041 0.000 0.997 671 N HN 0.432 nan 8.380 nan 0.000 0.426 672 L N 1.795 122.979 121.223 -0.066 0.000 2.109 672 L HA -0.020 4.353 4.340 0.055 0.000 0.207 672 L C 1.859 178.730 176.870 0.002 0.000 1.086 672 L CA 1.594 56.401 54.840 -0.054 0.000 0.760 672 L CB -0.307 41.684 42.059 -0.112 0.000 0.910 672 L HN -0.132 nan 8.230 nan 0.000 0.437 673 K N 0.102 120.496 120.400 -0.011 0.000 2.147 673 K HA -0.176 4.177 4.320 0.055 0.000 0.205 673 K C 2.075 178.711 176.600 0.061 0.000 1.049 673 K CA 0.947 57.257 56.287 0.039 0.000 0.936 673 K CB -0.263 32.262 32.500 0.042 0.000 0.722 673 K HN 0.387 nan 8.250 nan 0.000 0.446 674 K N 0.301 120.726 120.400 0.042 0.000 2.218 674 K HA -0.157 4.196 4.320 0.055 0.000 0.205 674 K C 2.062 178.700 176.600 0.063 0.000 1.046 674 K CA 1.130 57.444 56.287 0.044 0.000 0.933 674 K CB -0.062 32.454 32.500 0.028 0.000 0.728 674 K HN 0.122 nan 8.250 nan 0.000 0.454 675 c N -0.036 118.623 118.600 0.098 0.000 2.486 675 c HA 0.056 4.659 4.570 0.055 0.000 0.279 675 c C 1.495 175.680 174.090 0.158 0.000 1.302 675 c CA -0.016 56.400 56.329 0.144 0.000 1.720 675 c CB -0.211 42.455 42.510 0.259 0.000 2.030 675 c HN 0.333 nan 8.230 nan 0.000 0.490 682 E N -0.925 119.288 120.200 0.022 0.000 2.274 682 E HA 0.840 5.223 4.350 0.055 0.000 0.269 682 E C -0.042 176.554 176.600 -0.007 0.000 0.891 682 E CA 0.019 56.428 56.400 0.015 0.000 0.784 682 E CB 2.320 32.031 29.700 0.019 0.000 1.225 682 E HN -0.030 nan 8.360 nan 0.000 0.412 683 A N 2.873 125.675 122.820 -0.030 0.000 1.621 683 A HA 0.383 4.736 4.320 0.055 0.000 0.212 683 A C 0.215 177.762 177.584 -0.062 0.000 1.760 683 A CA 0.369 52.379 52.037 -0.046 0.000 1.251 683 A CB 0.173 19.140 19.000 -0.056 0.000 1.168 683 A HN 1.485 nan 8.150 nan 0.000 0.463 684 c N 0.273 118.816 118.600 -0.096 0.000 2.830 684 c HA 0.075 4.678 4.570 0.055 0.000 0.295 684 c C 1.391 175.381 174.090 -0.167 0.000 0.857 684 c CA -0.307 55.964 56.329 -0.096 0.000 2.737 684 c CB -2.489 40.005 42.510 -0.026 0.000 1.570 684 c HN 2.104 nan 8.230 nan 0.000 0.425 685 A N 3.651 126.249 122.820 -0.370 0.000 2.340 685 A HA 0.233 4.586 4.320 0.055 0.000 0.213 685 A C 0.544 177.519 177.584 -1.016 0.000 1.227 685 A CA 2.074 53.688 52.037 -0.705 0.000 0.707 685 A CB -0.478 17.995 19.000 -0.877 0.000 0.768 685 A HN 1.229 nan 8.150 nan 0.000 0.508 686 F N 0.000 119.934 119.950 -0.026 0.000 2.286 686 F HA 0.000 4.560 4.527 0.055 0.000 0.279 686 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 686 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574