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 2b5n_1_A DATA FIRST_RESID 392 DATA SEQUENCE NGIGIHEHAS IDLPGIKGLW PLRSDPNRET YDTLVLSFVG QTRVLMLNGE DATA SEQUENCE EVEETELMGF VDDQQTFFCG NVAHQQLIQI TSASVRLVSQ EPKALVSEWK DATA SEQUENCE EPQAKNISVA SCNSSQVVVA VGRALYYLQI HPQELRQISH TEMEHEVACL DATA SEQUENCE DITPLXXXXG LSPLCAIGLW TDISARILKL PSFELLHKEM LGGEIIPRSI DATA SEQUENCE LMTTFESSHY LLCALGDGAL FYFGLNIETG LLSDRKKVTL GTQPTVLRTF DATA SEQUENCE RSLSTTNVFA CSDRPTVIYS SNHKLVFSNV NLKEVNYMCP LNSDGYPDSL DATA SEQUENCE ALANNSTLTI GTIDEI 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 392 N HA 0.000 nan 4.740 nan 0.000 0.220 392 N C 0.000 175.533 175.510 0.038 0.000 1.280 392 N CA 0.000 53.079 53.050 0.048 0.000 0.885 392 N CB 0.000 38.519 38.487 0.052 0.000 1.341 393 G N 0.701 109.511 108.800 0.017 0.000 2.340 393 G HA2 0.456 4.416 3.960 0.000 0.000 0.245 393 G HA3 0.456 4.416 3.960 0.000 0.000 0.245 393 G C -0.364 174.535 174.900 -0.001 0.000 1.294 393 G CA 0.059 45.161 45.100 0.004 0.000 0.896 393 G HN 0.510 nan 8.290 nan 0.000 0.522 394 I N 1.757 122.322 120.570 -0.008 0.000 2.433 394 I HA 0.439 4.609 4.170 0.000 0.000 0.292 394 I C 0.871 176.975 176.117 -0.021 0.000 1.001 394 I CA -0.746 60.545 61.300 -0.014 0.000 1.119 394 I CB 2.202 40.194 38.000 -0.012 0.000 1.289 394 I HN 0.567 nan 8.210 nan 0.000 0.438 395 G N 5.520 114.301 108.800 -0.031 0.000 2.437 395 G HA2 0.683 4.643 3.960 0.000 0.000 0.319 395 G HA3 0.683 4.643 3.960 0.000 0.000 0.319 395 G C -1.162 173.705 174.900 -0.054 0.000 1.158 395 G CA -0.351 44.714 45.100 -0.060 0.000 0.899 395 G HN 0.364 nan 8.290 nan 0.000 0.502 396 I N 0.589 121.116 120.570 -0.073 0.000 2.389 396 I HA 0.249 4.419 4.170 0.000 0.000 0.288 396 I C -0.483 175.598 176.117 -0.060 0.000 0.999 396 I CA -0.863 60.412 61.300 -0.042 0.000 1.129 396 I CB 1.565 39.551 38.000 -0.022 0.000 1.288 396 I HN 0.416 nan 8.210 nan 0.000 0.444 397 H N 6.962 126.037 119.070 0.007 0.000 3.014 397 H HA 0.242 4.798 4.556 0.000 0.000 0.266 397 H C -0.194 175.201 175.328 0.111 0.000 1.455 397 H CA -0.143 55.944 56.048 0.065 0.000 1.402 397 H CB 0.243 30.064 29.762 0.098 0.000 1.626 397 H HN 0.534 nan 8.280 nan 0.000 0.520 398 E N 1.307 121.625 120.200 0.196 0.000 2.502 398 E HA -0.110 4.240 4.350 0.000 0.000 0.261 398 E C 0.230 177.029 176.600 0.332 0.000 0.974 398 E CA 0.567 57.065 56.400 0.164 0.000 0.936 398 E CB 0.809 30.564 29.700 0.092 0.000 0.926 398 E HN 0.637 nan 8.360 nan 0.000 0.459 399 H N 0.524 119.616 119.070 0.036 0.000 2.521 399 H HA 0.367 4.923 4.556 0.000 0.000 0.267 399 H C -0.202 175.189 175.328 0.105 0.000 0.963 399 H CA 0.843 56.952 56.048 0.102 0.000 1.175 399 H CB 0.918 30.774 29.762 0.157 0.000 1.450 399 H HN 0.504 nan 8.280 nan 0.000 0.472 400 A N -0.867 122.031 122.820 0.130 0.000 2.564 400 A HA 0.721 5.041 4.320 0.000 0.000 0.288 400 A C -1.084 176.511 177.584 0.019 0.000 1.164 400 A CA -0.244 51.839 52.037 0.077 0.000 0.712 400 A CB 1.693 20.733 19.000 0.067 0.000 1.303 400 A HN 0.060 nan 8.150 nan 0.000 0.418 401 S N 0.206 115.920 115.700 0.022 0.000 2.550 401 S HA 0.511 4.981 4.470 0.000 0.000 0.274 401 S C -1.424 173.187 174.600 0.018 0.000 1.110 401 S CA -0.573 57.632 58.200 0.009 0.000 1.013 401 S CB 0.034 63.242 63.200 0.014 0.000 1.152 401 S HN 0.676 nan 8.310 nan 0.000 0.450 402 I N 2.728 123.307 120.570 0.015 0.000 2.863 402 I HA 0.557 4.727 4.170 0.000 0.000 0.311 402 I C -0.434 175.701 176.117 0.030 0.000 1.026 402 I CA -0.954 60.362 61.300 0.027 0.000 1.077 402 I CB 1.669 39.689 38.000 0.034 0.000 1.262 402 I HN 0.512 nan 8.210 nan 0.000 0.461 403 D N 4.718 125.140 120.400 0.036 0.000 2.396 403 D HA 0.550 5.190 4.640 0.000 0.000 0.225 403 D C -0.418 175.918 176.300 0.060 0.000 1.121 403 D CA 0.126 54.150 54.000 0.041 0.000 0.853 403 D CB 1.116 41.937 40.800 0.034 0.000 1.043 403 D HN 0.267 nan 8.370 nan 0.000 0.500 404 L N 4.086 125.357 121.223 0.079 0.000 2.529 404 L HA 0.315 4.655 4.340 0.000 0.000 0.260 404 L C -2.571 174.395 176.870 0.161 0.000 0.997 404 L CA -1.755 53.167 54.840 0.137 0.000 0.885 404 L CB 2.284 44.448 42.059 0.175 0.000 1.185 404 L HN 0.021 nan 8.230 nan 0.000 0.442 405 P HA 0.290 nan 4.420 nan 0.000 0.275 405 P C 0.762 178.206 177.300 0.239 0.000 1.227 405 P CA 0.266 63.455 63.100 0.148 0.000 0.781 405 P CB 1.231 32.993 31.700 0.104 0.000 0.906 406 G N 2.134 111.041 108.800 0.178 0.000 2.141 406 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 406 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 406 G C 0.137 175.045 174.900 0.014 0.000 0.982 406 G CA -0.530 44.684 45.100 0.191 0.000 0.662 406 G HN 0.478 nan 8.290 nan 0.000 0.527 407 I N 0.491 120.974 120.570 -0.144 0.000 2.668 407 I HA 0.116 4.286 4.170 0.000 0.000 0.285 407 I C 1.191 177.042 176.117 -0.443 0.000 1.168 407 I CA 0.365 61.371 61.300 -0.490 0.000 1.424 407 I CB 0.751 38.553 38.000 -0.330 0.000 1.377 407 I HN -0.084 nan 8.210 nan 0.000 0.560 408 K N 4.738 124.748 120.400 -0.649 0.000 2.413 408 K HA 0.383 4.703 4.320 0.000 0.000 0.204 408 K C 0.193 176.052 176.600 -1.234 0.000 1.041 408 K CA -0.077 55.699 56.287 -0.852 0.000 1.082 408 K CB 1.346 33.666 32.500 -0.301 0.000 0.871 408 K HN 0.877 nan 8.250 nan 0.000 0.535 409 G N 1.064 109.270 108.800 -0.989 0.000 2.355 409 G HA2 0.449 4.409 3.960 0.000 0.000 0.296 409 G HA3 0.449 4.409 3.960 0.000 0.000 0.296 409 G C -1.982 172.403 174.900 -0.858 0.000 1.507 409 G CA -0.968 43.543 45.100 -0.981 0.000 0.823 409 G HN 0.063 nan 8.290 nan 0.000 0.569 410 L N -3.097 117.380 121.223 -1.244 0.000 2.549 410 L HA 0.841 5.181 4.340 0.000 0.000 0.259 410 L C -1.521 174.901 176.870 -0.746 0.000 0.934 410 L CA -1.060 53.410 54.840 -0.617 0.000 0.865 410 L CB 2.054 43.905 42.059 -0.347 0.000 1.352 410 L HN 0.625 nan 8.230 nan 0.000 0.410 411 W N 1.568 122.834 121.300 -0.057 0.000 2.998 411 W HA 0.500 5.160 4.660 0.000 0.000 0.335 411 W C -2.809 173.704 176.519 -0.011 0.000 1.110 411 W CA -1.669 55.638 57.345 -0.063 0.000 1.230 411 W CB 2.644 32.009 29.460 -0.158 0.000 1.405 411 W HN 0.215 nan 8.180 nan 0.000 0.493 412 P HA 0.433 nan 4.420 nan 0.000 0.290 412 P C -0.638 176.987 177.300 0.543 0.000 1.276 412 P CA -0.095 63.142 63.100 0.228 0.000 0.808 412 P CB 1.395 32.962 31.700 -0.222 0.000 0.966 413 L N 3.159 124.695 121.223 0.522 0.000 2.350 413 L HA 0.583 4.924 4.340 0.000 0.000 0.260 413 L C 0.221 177.048 176.870 -0.073 0.000 1.015 413 L CA -0.917 54.053 54.840 0.217 0.000 0.821 413 L CB 2.535 44.659 42.059 0.109 0.000 1.370 413 L HN 0.192 nan 8.230 nan 0.000 0.416 414 R N 0.388 120.722 120.500 -0.277 0.000 2.371 414 R HA 0.309 4.649 4.340 0.000 0.000 0.312 414 R C 0.224 176.428 176.300 -0.161 0.000 0.980 414 R CA -0.377 55.538 56.100 -0.308 0.000 0.867 414 R CB 1.702 31.726 30.300 -0.460 0.000 1.163 414 R HN 0.542 nan 8.270 nan 0.000 0.492 415 S N 0.934 116.565 115.700 -0.114 0.000 2.453 415 S HA -0.098 4.372 4.470 0.000 0.000 0.231 415 S C 0.365 174.916 174.600 -0.082 0.000 1.005 415 S CA 0.884 59.025 58.200 -0.099 0.000 0.949 415 S CB -0.042 63.109 63.200 -0.083 0.000 0.774 415 S HN 0.546 nan 8.310 nan 0.000 0.510 416 D N 0.251 120.603 120.400 -0.080 0.000 2.303 416 D HA 0.341 4.981 4.640 0.000 0.000 0.236 416 D C -2.052 174.210 176.300 -0.064 0.000 1.068 416 D CA -2.362 51.601 54.000 -0.061 0.000 0.830 416 D CB 1.597 42.368 40.800 -0.048 0.000 1.109 416 D HN -0.169 nan 8.370 nan 0.000 0.496 417 P HA -0.068 nan 4.420 nan 0.000 0.217 417 P C 0.685 177.966 177.300 -0.033 0.000 1.150 417 P CA 0.789 63.866 63.100 -0.038 0.000 0.832 417 P CB 0.279 31.968 31.700 -0.020 0.000 0.787 418 N N -1.293 117.390 118.700 -0.027 0.000 2.354 418 N HA -0.028 4.712 4.740 0.000 0.000 0.179 418 N C 1.154 176.652 175.510 -0.021 0.000 1.021 418 N CA 0.687 53.725 53.050 -0.019 0.000 0.887 418 N CB -0.158 38.320 38.487 -0.014 0.000 0.974 418 N HN 0.137 nan 8.380 nan 0.000 0.437 419 R N 1.267 121.748 120.500 -0.031 0.000 2.697 419 R HA 0.166 4.507 4.340 0.000 0.000 0.262 419 R C 1.094 177.372 176.300 -0.037 0.000 1.255 419 R CA 0.178 56.261 56.100 -0.027 0.000 1.136 419 R CB 0.569 30.853 30.300 -0.027 0.000 1.169 419 R HN 0.202 nan 8.270 nan 0.000 0.594 420 E N -0.492 119.692 120.200 -0.026 0.000 2.941 420 E HA 0.039 4.389 4.350 0.000 0.000 0.180 420 E C -0.286 176.293 176.600 -0.035 0.000 1.130 420 E CA 0.094 56.480 56.400 -0.023 0.000 1.243 420 E CB -0.399 29.312 29.700 0.018 0.000 1.582 420 E HN 0.728 nan 8.360 nan 0.000 0.499 421 T N 0.437 115.015 114.554 0.039 0.000 2.897 421 T HA -0.162 4.188 4.350 0.000 0.000 0.304 421 T C -0.174 174.570 174.700 0.073 0.000 1.051 421 T CA 0.037 62.208 62.100 0.117 0.000 1.132 421 T CB -0.085 68.844 68.868 0.103 0.000 1.066 421 T HN -0.031 nan 8.240 nan 0.000 0.518 422 Y N 2.545 122.870 120.300 0.043 0.000 2.411 422 Y HA 0.237 4.787 4.550 0.000 0.000 0.333 422 Y C 1.599 177.526 175.900 0.046 0.000 1.186 422 Y CA -0.217 57.909 58.100 0.044 0.000 1.381 422 Y CB 0.703 39.194 38.460 0.051 0.000 1.273 422 Y HN 0.866 nan 8.280 nan 0.000 0.546 423 D N -1.279 119.192 120.400 0.117 0.000 2.520 423 D HA 0.097 4.737 4.640 0.000 0.000 0.223 423 D C -0.271 176.080 176.300 0.086 0.000 1.186 423 D CA 0.083 54.136 54.000 0.088 0.000 0.821 423 D CB 0.261 41.079 40.800 0.030 0.000 1.072 423 D HN 0.405 nan 8.370 nan 0.000 0.518 424 T N 1.072 115.693 114.554 0.111 0.000 2.916 424 T HA 0.515 4.865 4.350 0.000 0.000 0.292 424 T C -1.216 173.569 174.700 0.142 0.000 1.055 424 T CA -0.708 61.449 62.100 0.096 0.000 1.009 424 T CB 2.634 71.528 68.868 0.044 0.000 1.118 424 T HN -0.023 nan 8.240 nan 0.000 0.497 425 L N 2.928 124.221 121.223 0.118 0.000 2.491 425 L HA 0.547 4.887 4.340 0.000 0.000 0.267 425 L C -1.290 175.666 176.870 0.142 0.000 0.971 425 L CA -0.631 54.281 54.840 0.120 0.000 0.857 425 L CB 1.521 43.625 42.059 0.075 0.000 1.226 425 L HN 0.485 nan 8.230 nan 0.000 0.408 426 V N 5.931 125.969 119.914 0.207 0.000 2.407 426 V HA 0.468 4.588 4.120 0.000 0.000 0.278 426 V C 0.442 176.707 176.094 0.285 0.000 1.037 426 V CA -0.469 61.988 62.300 0.262 0.000 0.900 426 V CB 1.720 33.737 31.823 0.322 0.000 0.983 426 V HN 0.550 nan 8.190 nan 0.000 0.459 427 L N 3.379 124.735 121.223 0.222 0.000 2.334 427 L HA 0.642 4.982 4.340 0.000 0.000 0.270 427 L C 0.232 177.131 176.870 0.048 0.000 1.018 427 L CA -0.261 54.622 54.840 0.072 0.000 0.811 427 L CB 1.934 44.021 42.059 0.047 0.000 1.271 427 L HN 0.539 nan 8.230 nan 0.000 0.443 428 S N 0.351 115.877 115.700 -0.289 0.000 2.536 428 S HA 0.839 5.309 4.470 0.000 0.000 0.298 428 S C -1.067 173.108 174.600 -0.708 0.000 1.083 428 S CA -0.372 57.710 58.200 -0.198 0.000 0.995 428 S CB 1.305 64.564 63.200 0.099 0.000 1.058 428 S HN 0.326 nan 8.310 nan 0.000 0.488 429 F N -0.079 119.907 119.950 0.061 0.000 2.754 429 F HA 0.433 4.960 4.527 0.000 0.000 0.320 429 F C -0.364 175.472 175.800 0.059 0.000 1.156 429 F CA -1.143 56.884 58.000 0.044 0.000 0.950 429 F CB 0.524 39.547 39.000 0.039 0.000 1.388 429 F HN 0.140 nan 8.300 nan 0.000 0.485 430 V N 2.172 122.247 119.914 0.268 0.000 2.420 430 V HA 0.292 4.412 4.120 0.000 0.000 0.274 430 V C 0.978 177.162 176.094 0.151 0.000 1.003 430 V CA 1.215 63.620 62.300 0.176 0.000 1.092 430 V CB -0.246 31.662 31.823 0.141 0.000 1.002 430 V HN 1.079 nan 8.190 nan 0.000 0.473 431 G N 4.210 113.088 108.800 0.130 0.000 2.196 431 G HA2 -0.274 3.687 3.960 0.000 0.000 0.268 431 G HA3 -0.274 3.687 3.960 0.000 0.000 0.268 431 G C 0.160 175.110 174.900 0.082 0.000 0.975 431 G CA 0.595 45.745 45.100 0.083 0.000 0.648 431 G HN 0.667 nan 8.290 nan 0.000 0.538 432 Q N -0.464 119.425 119.800 0.148 0.000 2.394 432 Q HA 0.665 5.005 4.340 0.000 0.000 0.273 432 Q C -0.967 175.203 176.000 0.283 0.000 1.089 432 Q CA -0.519 55.376 55.803 0.152 0.000 0.812 432 Q CB 2.296 31.080 28.738 0.078 0.000 1.353 432 Q HN 0.163 nan 8.270 nan 0.000 0.438 433 T N 1.634 116.316 114.554 0.214 0.000 2.861 433 T HA 0.585 4.936 4.350 0.000 0.000 0.287 433 T C -0.718 174.128 174.700 0.244 0.000 1.003 433 T CA -0.704 61.554 62.100 0.263 0.000 0.977 433 T CB 1.296 70.242 68.868 0.130 0.000 0.996 433 T HN 0.360 nan 8.240 nan 0.000 0.448 434 R N 1.071 121.772 120.500 0.335 0.000 2.854 434 R HA 0.841 5.181 4.340 0.000 0.000 0.271 434 R C -1.351 175.079 176.300 0.218 0.000 0.994 434 R CA -0.903 55.339 56.100 0.237 0.000 0.945 434 R CB 2.168 32.608 30.300 0.235 0.000 1.194 434 R HN 0.360 nan 8.270 nan 0.000 0.476 435 V N 2.514 122.514 119.914 0.145 0.000 2.680 435 V HA 0.487 4.607 4.120 0.000 0.000 0.309 435 V C -1.094 175.054 176.094 0.089 0.000 1.052 435 V CA -0.953 61.418 62.300 0.118 0.000 0.908 435 V CB 1.942 33.807 31.823 0.070 0.000 1.001 435 V HN 0.398 nan 8.190 nan 0.000 0.431 436 L N 3.865 125.141 121.223 0.087 0.000 2.362 436 L HA 0.585 4.925 4.340 0.000 0.000 0.275 436 L C -0.246 176.661 176.870 0.061 0.000 0.998 436 L CA -0.340 54.544 54.840 0.073 0.000 0.820 436 L CB 1.642 43.750 42.059 0.081 0.000 1.270 436 L HN 0.644 nan 8.230 nan 0.000 0.415 437 M N 4.304 123.933 119.600 0.049 0.000 2.157 437 M HA 0.462 4.942 4.480 0.000 0.000 0.354 437 M C -1.172 175.165 176.300 0.061 0.000 1.170 437 M CA -0.497 54.828 55.300 0.043 0.000 1.060 437 M CB 0.696 33.310 32.600 0.024 0.000 1.615 437 M HN 0.398 nan 8.290 nan 0.000 0.460 438 L N 4.687 125.955 121.223 0.075 0.000 2.262 438 L HA 0.292 4.633 4.340 0.000 0.000 0.288 438 L C 0.324 177.240 176.870 0.077 0.000 1.035 438 L CA -0.414 54.488 54.840 0.104 0.000 0.820 438 L CB 1.025 43.173 42.059 0.147 0.000 1.204 438 L HN 0.755 nan 8.230 nan 0.000 0.424 439 N N 1.976 120.713 118.700 0.061 0.000 2.319 439 N HA 0.174 4.914 4.740 0.000 0.000 0.189 439 N C 0.526 176.037 175.510 0.003 0.000 1.042 439 N CA 0.955 54.022 53.050 0.028 0.000 0.879 439 N CB 0.508 39.005 38.487 0.017 0.000 1.052 439 N HN 0.710 nan 8.380 nan 0.000 0.446 440 G N -0.373 108.413 108.800 -0.023 0.000 3.561 440 G HA2 0.222 4.183 3.960 0.000 0.000 0.248 440 G HA3 0.222 4.183 3.960 0.000 0.000 0.248 440 G C -0.638 174.175 174.900 -0.146 0.000 3.909 440 G CA -0.211 44.823 45.100 -0.109 0.000 0.463 440 G HN 0.206 nan 8.290 nan 0.000 0.270 441 E N -1.096 118.993 120.200 -0.185 0.000 4.217 441 E HA -0.141 4.209 4.350 0.000 0.000 0.365 441 E C -0.045 176.593 176.600 0.063 0.000 0.647 441 E CA 1.040 57.393 56.400 -0.078 0.000 1.399 441 E CB -0.583 29.046 29.700 -0.118 0.000 1.766 441 E HN 0.494 nan 8.360 nan 0.000 0.394 442 E N 0.938 121.168 120.200 0.050 0.000 2.151 442 E HA 0.393 4.743 4.350 0.000 0.000 0.275 442 E C -0.664 175.985 176.600 0.081 0.000 0.936 442 E CA -0.434 56.000 56.400 0.058 0.000 0.777 442 E CB 2.087 31.804 29.700 0.028 0.000 1.108 442 E HN -0.074 nan 8.360 nan 0.000 0.401 443 V N 4.027 123.988 119.914 0.079 0.000 2.384 443 V HA 0.243 4.363 4.120 0.000 0.000 0.287 443 V C 0.022 176.148 176.094 0.053 0.000 1.020 443 V CA -0.622 61.724 62.300 0.076 0.000 0.850 443 V CB 1.593 33.463 31.823 0.079 0.000 0.987 443 V HN 0.457 nan 8.190 nan 0.000 0.436 444 E N 2.776 123.004 120.200 0.047 0.000 2.212 444 E HA 0.446 4.796 4.350 0.000 0.000 0.268 444 E C -0.583 176.038 176.600 0.036 0.000 0.902 444 E CA -0.820 55.600 56.400 0.034 0.000 0.779 444 E CB 2.586 32.301 29.700 0.025 0.000 1.172 444 E HN 0.763 nan 8.360 nan 0.000 0.409 445 E N 1.258 121.476 120.200 0.030 0.000 2.227 445 E HA 0.317 4.667 4.350 0.000 0.000 0.282 445 E C -0.486 176.127 176.600 0.022 0.000 1.015 445 E CA -0.277 56.142 56.400 0.032 0.000 0.823 445 E CB 0.773 30.489 29.700 0.027 0.000 1.081 445 E HN 0.542 nan 8.360 nan 0.000 0.396 446 T N 1.272 115.840 114.554 0.023 0.000 2.604 446 T HA 0.638 4.988 4.350 0.000 0.000 0.267 446 T C -0.574 174.130 174.700 0.008 0.000 0.923 446 T CA -0.936 61.169 62.100 0.009 0.000 1.077 446 T CB 1.125 69.992 68.868 -0.003 0.000 1.392 446 T HN 0.370 nan 8.240 nan 0.000 0.531 447 E N -0.125 120.070 120.200 -0.009 0.000 2.340 447 E HA 0.576 4.927 4.350 0.000 0.000 0.273 447 E C -1.516 175.055 176.600 -0.049 0.000 0.891 447 E CA -0.640 55.754 56.400 -0.011 0.000 0.757 447 E CB 2.822 32.518 29.700 -0.007 0.000 1.231 447 E HN 0.644 nan 8.360 nan 0.000 0.439 448 L N 3.279 124.461 121.223 -0.068 0.000 2.376 448 L HA 0.222 4.562 4.340 0.000 0.000 0.275 448 L C 1.103 177.914 176.870 -0.099 0.000 0.987 448 L CA -0.544 54.191 54.840 -0.175 0.000 0.828 448 L CB 1.193 42.996 42.059 -0.427 0.000 1.249 448 L HN 0.443 nan 8.230 nan 0.000 0.409 449 M N 2.243 121.794 119.600 -0.083 0.000 2.108 449 M HA -0.106 4.374 4.480 0.000 0.000 0.261 449 M C 1.890 178.215 176.300 0.042 0.000 1.066 449 M CA 2.070 57.360 55.300 -0.017 0.000 1.107 449 M CB -1.283 31.304 32.600 -0.022 0.000 1.356 449 M HN 0.801 nan 8.290 nan 0.000 0.406 450 G N -0.752 108.091 108.800 0.072 0.000 2.403 450 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 450 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 450 G C 0.487 175.575 174.900 0.313 0.000 1.154 450 G CA -0.107 45.103 45.100 0.183 0.000 0.784 450 G HN 0.216 nan 8.290 nan 0.000 0.538 451 F N -0.226 119.709 119.950 -0.026 0.000 2.545 451 F HA 0.438 4.965 4.527 0.000 0.000 0.348 451 F C 0.646 176.427 175.800 -0.030 0.000 1.163 451 F CA -1.464 56.514 58.000 -0.037 0.000 1.331 451 F CB 0.936 39.912 39.000 -0.041 0.000 1.138 451 F HN -0.133 nan 8.300 nan 0.000 0.602 452 V N 2.608 122.585 119.914 0.105 0.000 2.769 452 V HA 0.353 4.473 4.120 0.000 0.000 0.312 452 V C 0.250 176.370 176.094 0.043 0.000 1.058 452 V CA -0.452 61.873 62.300 0.042 0.000 0.952 452 V CB 1.855 33.666 31.823 -0.019 0.000 1.019 452 V HN 0.887 nan 8.190 nan 0.000 0.445 453 D N 1.928 122.351 120.400 0.037 0.000 2.449 453 D HA -0.024 4.616 4.640 0.000 0.000 0.210 453 D C 0.714 177.030 176.300 0.025 0.000 1.094 453 D CA 0.442 54.468 54.000 0.044 0.000 0.846 453 D CB 0.179 41.005 40.800 0.044 0.000 1.003 453 D HN 0.713 nan 8.370 nan 0.000 0.504 454 D N 0.039 120.443 120.400 0.007 0.000 2.340 454 D HA -0.054 4.586 4.640 0.000 0.000 0.220 454 D C 0.511 176.808 176.300 -0.006 0.000 1.039 454 D CA 0.246 54.247 54.000 0.001 0.000 0.866 454 D CB 0.373 41.170 40.800 -0.006 0.000 0.913 454 D HN 0.100 nan 8.370 nan 0.000 0.523 455 Q N 0.150 119.937 119.800 -0.022 0.000 2.576 455 Q HA 0.331 4.672 4.340 0.000 0.000 0.249 455 Q C -0.642 175.336 176.000 -0.038 0.000 1.041 455 Q CA -0.713 55.057 55.803 -0.055 0.000 0.928 455 Q CB 1.328 29.994 28.738 -0.121 0.000 1.302 455 Q HN 0.187 nan 8.270 nan 0.000 0.504 456 Q N 0.373 120.119 119.800 -0.090 0.000 2.333 456 Q HA 0.369 4.709 4.340 0.000 0.000 0.265 456 Q C -1.183 174.699 176.000 -0.198 0.000 0.989 456 Q CA -0.232 55.552 55.803 -0.032 0.000 0.842 456 Q CB 1.272 30.062 28.738 0.086 0.000 1.262 456 Q HN 0.441 nan 8.270 nan 0.000 0.451 457 T N 5.065 119.555 114.554 -0.106 0.000 2.832 457 T HA 0.204 4.555 4.350 0.000 0.000 0.296 457 T C 0.404 175.105 174.700 0.000 0.000 0.968 457 T CA -0.007 61.933 62.100 -0.266 0.000 1.107 457 T CB 0.274 68.885 68.868 -0.428 0.000 0.916 457 T HN 0.566 nan 8.240 nan 0.000 0.517 458 F N 1.363 121.226 119.950 -0.145 0.000 2.714 458 F HA 0.399 4.926 4.527 0.000 0.000 0.294 458 F C 0.410 176.282 175.800 0.119 0.000 1.120 458 F CA -0.514 57.542 58.000 0.093 0.000 1.398 458 F CB 0.537 39.605 39.000 0.114 0.000 1.120 458 F HN 0.478 nan 8.300 nan 0.000 0.589 459 F N 0.333 119.989 119.950 -0.491 0.000 2.804 459 F HA 0.407 4.935 4.527 0.001 0.000 0.320 459 F C -1.653 173.599 175.800 -0.913 0.000 1.135 459 F CA -1.698 55.791 58.000 -0.851 0.000 0.947 459 F CB 0.868 39.797 39.000 -0.117 0.000 1.260 459 F HN -0.078 nan 8.300 nan 0.000 0.447 460 C N 2.291 120.346 119.300 -2.074 0.000 3.279 460 C HA 1.023 5.483 4.460 0.000 0.000 0.386 460 C C -0.506 173.873 174.990 -1.019 0.000 1.081 460 C CA 0.015 58.341 59.018 -1.153 0.000 1.192 460 C CB 1.044 28.306 27.740 -0.798 0.000 1.552 460 C HN 2.036 nan 8.230 nan 0.000 0.559 461 G N 1.662 110.229 108.800 -0.387 0.000 2.428 461 G HA2 0.442 4.402 3.960 0.000 0.000 0.304 461 G HA3 0.442 4.402 3.960 0.000 0.000 0.304 461 G C -1.966 172.989 174.900 0.092 0.000 1.303 461 G CA -0.736 44.320 45.100 -0.074 0.000 0.825 461 G HN 0.950 nan 8.290 nan 0.000 0.484 462 N N 0.857 119.631 118.700 0.123 0.000 2.411 462 N HA 0.384 5.124 4.740 0.000 0.000 0.259 462 N C 0.537 176.107 175.510 0.100 0.000 1.103 462 N CA 0.072 53.172 53.050 0.083 0.000 0.954 462 N CB 1.827 40.328 38.487 0.024 0.000 1.085 462 N HN 0.652 nan 8.380 nan 0.000 0.485 463 V N -0.087 119.875 119.914 0.080 0.000 3.302 463 V HA 0.796 4.916 4.120 0.000 0.000 0.316 463 V C 0.759 176.847 176.094 -0.010 0.000 1.111 463 V CA -1.095 61.238 62.300 0.054 0.000 1.029 463 V CB 0.698 32.560 31.823 0.065 0.000 1.170 463 V HN 0.575 nan 8.190 nan 0.000 0.452 464 A N -0.305 122.460 122.820 -0.090 0.000 2.409 464 A HA 0.393 4.713 4.320 0.000 0.000 0.246 464 A C 0.719 178.197 177.584 -0.176 0.000 1.099 464 A CA 0.517 52.402 52.037 -0.253 0.000 0.789 464 A CB -0.803 17.880 19.000 -0.529 0.000 1.053 464 A HN 1.753 nan 8.150 nan 0.000 0.503 465 H N -1.169 117.908 119.070 0.013 0.000 2.713 465 H HA -0.149 4.407 4.556 0.000 0.000 0.311 465 H C -0.102 175.236 175.328 0.017 0.000 1.175 465 H CA 1.171 57.229 56.048 0.017 0.000 1.143 465 H CB -2.183 27.593 29.762 0.024 0.000 1.434 465 H HN 0.805 nan 8.280 nan 0.000 0.418 466 Q N -1.500 118.346 119.800 0.077 0.000 2.453 466 Q HA -0.211 4.129 4.340 0.000 0.000 0.330 466 Q C -0.034 175.998 176.000 0.054 0.000 1.417 466 Q CA 1.528 57.361 55.803 0.049 0.000 0.902 466 Q CB -0.851 27.915 28.738 0.046 0.000 1.154 466 Q HN 0.798 nan 8.270 nan 0.000 0.395 467 Q N -0.704 119.130 119.800 0.056 0.000 2.544 467 Q HA 0.809 5.149 4.340 0.000 0.000 0.291 467 Q C -0.612 175.432 176.000 0.073 0.000 1.068 467 Q CA -1.097 54.747 55.803 0.068 0.000 0.785 467 Q CB 1.941 30.734 28.738 0.092 0.000 1.481 467 Q HN 0.265 nan 8.270 nan 0.000 0.430 468 L N 0.931 122.219 121.223 0.108 0.000 2.323 468 L HA 0.720 5.060 4.340 0.000 0.000 0.265 468 L C -0.892 176.092 176.870 0.190 0.000 1.012 468 L CA -0.979 53.961 54.840 0.167 0.000 0.820 468 L CB 1.915 44.103 42.059 0.215 0.000 1.334 468 L HN 0.541 nan 8.230 nan 0.000 0.427 469 I N 0.986 121.646 120.570 0.150 0.000 2.686 469 I HA 0.289 4.459 4.170 0.000 0.000 0.295 469 I C -1.233 174.747 176.117 -0.229 0.000 1.114 469 I CA -0.206 61.109 61.300 0.026 0.000 1.038 469 I CB 2.473 40.523 38.000 0.084 0.000 1.238 469 I HN 0.647 nan 8.210 nan 0.000 0.420 470 Q N 8.090 127.655 119.800 -0.392 0.000 2.616 470 Q HA 0.443 4.783 4.340 0.000 0.000 0.250 470 Q C -1.531 174.255 176.000 -0.357 0.000 0.991 470 Q CA -0.579 54.825 55.803 -0.665 0.000 0.707 470 Q CB 1.077 29.075 28.738 -1.233 0.000 1.247 470 Q HN 0.605 nan 8.270 nan 0.000 0.491 471 I N 2.375 122.824 120.570 -0.202 0.000 2.452 471 I HA 0.160 4.330 4.170 0.000 0.000 0.287 471 I C 0.546 176.536 176.117 -0.211 0.000 1.079 471 I CA 0.351 61.600 61.300 -0.084 0.000 1.387 471 I CB 1.211 39.264 38.000 0.088 0.000 1.404 471 I HN 0.422 nan 8.210 nan 0.000 0.522 472 T N 2.954 117.353 114.554 -0.259 0.000 2.883 472 T HA 0.106 4.456 4.350 0.000 0.000 0.284 472 T C 0.970 175.321 174.700 -0.581 0.000 1.041 472 T CA -0.411 61.400 62.100 -0.483 0.000 1.007 472 T CB 1.932 70.600 68.868 -0.334 0.000 1.220 472 T HN 0.657 nan 8.240 nan 0.000 0.552 473 S N -0.217 115.022 115.700 -0.767 0.000 2.481 473 S HA 0.050 4.520 4.470 0.000 0.000 0.231 473 S C 1.627 176.147 174.600 -0.133 0.000 0.996 473 S CA 1.322 59.253 58.200 -0.448 0.000 0.942 473 S CB -0.362 62.658 63.200 -0.299 0.000 0.768 473 S HN 0.644 nan 8.310 nan 0.000 0.520 474 A N 0.289 123.020 122.820 -0.148 0.000 1.984 474 A HA 0.557 4.877 4.320 0.000 0.000 0.203 474 A C 0.867 178.412 177.584 -0.063 0.000 1.292 474 A CA 0.652 52.638 52.037 -0.085 0.000 0.782 474 A CB 0.128 19.074 19.000 -0.090 0.000 0.924 474 A HN 0.920 nan 8.150 nan 0.000 0.475 475 S N -1.690 113.974 115.700 -0.060 0.000 2.565 475 S HA 0.488 4.959 4.470 0.000 0.000 0.274 475 S C -1.240 173.375 174.600 0.025 0.000 1.144 475 S CA -0.529 57.677 58.200 0.010 0.000 0.849 475 S CB 1.064 64.245 63.200 -0.031 0.000 1.103 475 S HN 0.486 nan 8.310 nan 0.000 0.455 476 V N 3.233 123.234 119.914 0.146 0.000 2.408 476 V HA 0.512 4.633 4.120 0.000 0.000 0.267 476 V C 0.287 176.425 176.094 0.072 0.000 1.047 476 V CA -0.410 61.948 62.300 0.096 0.000 0.937 476 V CB 0.242 32.149 31.823 0.141 0.000 0.999 476 V HN 0.884 nan 8.190 nan 0.000 0.472 477 R N 4.615 125.108 120.500 -0.011 0.000 2.480 477 R HA 0.712 5.052 4.340 0.000 0.000 0.306 477 R C -1.239 175.067 176.300 0.011 0.000 0.958 477 R CA -0.937 55.164 56.100 0.001 0.000 0.861 477 R CB 1.793 32.076 30.300 -0.028 0.000 1.171 477 R HN 0.476 nan 8.270 nan 0.000 0.445 478 L N 2.517 123.773 121.223 0.055 0.000 2.399 478 L HA 0.488 4.828 4.340 0.000 0.000 0.266 478 L C -0.830 176.100 176.870 0.099 0.000 1.114 478 L CA -0.542 54.344 54.840 0.077 0.000 0.804 478 L CB 1.883 43.990 42.059 0.081 0.000 1.146 478 L HN 0.531 nan 8.230 nan 0.000 0.451 479 V N 3.229 123.219 119.914 0.126 0.000 2.612 479 V HA 0.357 4.477 4.120 0.000 0.000 0.301 479 V C -0.392 175.756 176.094 0.090 0.000 1.059 479 V CA -0.620 61.757 62.300 0.128 0.000 0.886 479 V CB 2.081 34.035 31.823 0.218 0.000 1.007 479 V HN 0.952 nan 8.190 nan 0.000 0.426 480 S N 3.396 119.134 115.700 0.062 0.000 2.560 480 S HA 0.107 4.577 4.470 0.000 0.000 0.284 480 S C 0.744 175.358 174.600 0.024 0.000 1.327 480 S CA 0.229 58.455 58.200 0.044 0.000 1.055 480 S CB 1.548 64.767 63.200 0.032 0.000 0.868 480 S HN 0.769 nan 8.310 nan 0.000 0.506 481 Q N 1.705 121.515 119.800 0.018 0.000 2.062 481 Q HA -0.011 4.329 4.340 0.000 0.000 0.196 481 Q C 1.399 177.390 176.000 -0.014 0.000 0.967 481 Q CA 1.759 57.559 55.803 -0.006 0.000 0.832 481 Q CB -0.260 28.476 28.738 -0.004 0.000 0.899 481 Q HN 0.917 nan 8.270 nan 0.000 0.442 482 E N 0.697 120.895 120.200 -0.003 0.000 1.949 482 E HA -0.128 4.222 4.350 0.000 0.000 0.205 482 E C -0.702 175.892 176.600 -0.010 0.000 0.957 482 E CA 1.337 57.733 56.400 -0.006 0.000 0.886 482 E CB -1.910 27.790 29.700 0.001 0.000 0.824 482 E HN 0.253 nan 8.360 nan 0.000 0.555 483 P HA -0.121 nan 4.420 nan 0.000 0.217 483 P C -0.719 176.574 177.300 -0.012 0.000 1.148 483 P CA 1.352 64.448 63.100 -0.007 0.000 0.828 483 P CB 0.106 31.805 31.700 -0.001 0.000 0.783 484 K N -1.700 118.694 120.400 -0.010 0.000 4.522 484 K HA 0.034 4.354 4.320 0.000 0.000 0.478 484 K C -0.642 175.956 176.600 -0.003 0.000 1.162 484 K CA 0.711 56.988 56.287 -0.018 0.000 1.206 484 K CB -1.865 30.608 32.500 -0.045 0.000 1.680 484 K HN 0.340 nan 8.250 nan 0.000 0.407 485 A N 1.262 124.093 122.820 0.018 0.000 2.606 485 A HA 0.644 4.964 4.320 0.000 0.000 0.293 485 A C -1.022 176.591 177.584 0.048 0.000 1.082 485 A CA -0.912 51.143 52.037 0.030 0.000 0.685 485 A CB 1.232 20.244 19.000 0.019 0.000 1.284 485 A HN 0.322 nan 8.150 nan 0.000 0.408 486 L N 2.157 123.411 121.223 0.053 0.000 2.562 486 L HA 0.324 4.664 4.340 0.000 0.000 0.271 486 L C 1.047 177.943 176.870 0.044 0.000 1.167 486 L CA 1.000 55.874 54.840 0.057 0.000 0.917 486 L CB 0.697 42.784 42.059 0.046 0.000 1.187 486 L HN 1.053 nan 8.230 nan 0.000 0.482 487 V N 1.241 121.185 119.914 0.050 0.000 3.661 487 V HA 0.461 4.581 4.120 0.000 0.000 0.271 487 V C 0.649 176.771 176.094 0.047 0.000 1.315 487 V CA 0.589 62.915 62.300 0.043 0.000 1.072 487 V CB 0.012 31.863 31.823 0.046 0.000 0.830 487 V HN 0.772 nan 8.190 nan 0.000 0.443 488 S N -0.113 115.620 115.700 0.055 0.000 2.548 488 S HA 0.555 5.025 4.470 0.000 0.000 0.278 488 S C -1.522 173.119 174.600 0.069 0.000 1.150 488 S CA -0.423 57.815 58.200 0.063 0.000 0.907 488 S CB 1.923 65.169 63.200 0.078 0.000 1.108 488 S HN 0.720 nan 8.310 nan 0.000 0.459 489 E N 2.849 123.091 120.200 0.071 0.000 2.278 489 E HA 0.457 4.808 4.350 0.000 0.000 0.272 489 E C -1.819 174.846 176.600 0.108 0.000 0.890 489 E CA -0.586 55.859 56.400 0.075 0.000 0.770 489 E CB 1.047 30.761 29.700 0.023 0.000 1.212 489 E HN 0.586 nan 8.360 nan 0.000 0.415 490 W N 4.421 125.694 121.300 -0.046 0.000 2.578 490 W HA 0.567 5.227 4.660 0.000 0.000 0.346 490 W C -0.991 175.474 176.519 -0.090 0.000 1.075 490 W CA -0.323 56.983 57.345 -0.065 0.000 1.233 490 W CB 1.223 30.647 29.460 -0.059 0.000 1.358 490 W HN 0.400 nan 8.180 nan 0.000 0.574 491 K N 2.719 122.435 120.400 -1.141 0.000 2.532 491 K HA 0.088 4.408 4.320 0.000 0.000 0.265 491 K C -1.046 174.500 176.600 -1.756 0.000 0.948 491 K CA -1.104 54.536 56.287 -1.078 0.000 0.842 491 K CB 2.043 34.220 32.500 -0.537 0.000 1.392 491 K HN 0.325 nan 8.250 nan 0.000 0.436 492 E N 2.997 122.501 120.200 -1.160 0.000 2.351 492 E HA 0.039 4.389 4.350 0.000 0.000 0.266 492 E C -1.933 174.350 176.600 -0.529 0.000 1.031 492 E CA -1.455 54.451 56.400 -0.824 0.000 0.911 492 E CB 0.902 30.421 29.700 -0.301 0.000 0.986 492 E HN 0.220 nan 8.360 nan 0.000 0.446 493 P HA -0.182 nan 4.420 nan 0.000 0.220 493 P C 0.161 177.367 177.300 -0.157 0.000 1.142 493 P CA 1.425 64.377 63.100 -0.246 0.000 0.801 493 P CB 0.207 31.829 31.700 -0.130 0.000 0.764 494 Q N -2.912 116.809 119.800 -0.131 0.000 2.139 494 Q HA 0.493 4.834 4.340 0.000 0.000 0.219 494 Q C 0.535 176.485 176.000 -0.084 0.000 0.805 494 Q CA 0.230 55.984 55.803 -0.082 0.000 1.024 494 Q CB 0.680 29.397 28.738 -0.035 0.000 1.163 494 Q HN 0.053 nan 8.270 nan 0.000 0.485 495 A N 0.955 123.701 122.820 -0.124 0.000 3.061 495 A HA -0.201 4.119 4.320 0.000 0.000 0.244 495 A C -0.109 177.436 177.584 -0.065 0.000 1.357 495 A CA 0.772 52.747 52.037 -0.104 0.000 0.889 495 A CB -1.665 17.288 19.000 -0.078 0.000 1.092 495 A HN 0.229 nan 8.150 nan 0.000 0.694 496 K N 0.669 121.039 120.400 -0.051 0.000 2.154 496 K HA 0.329 4.649 4.320 0.000 0.000 0.264 496 K C 0.049 176.659 176.600 0.016 0.000 1.008 496 K CA -0.749 55.538 56.287 -0.001 0.000 0.937 496 K CB 0.350 32.871 32.500 0.035 0.000 1.002 496 K HN 0.505 nan 8.250 nan 0.000 0.469 497 N N 2.187 120.915 118.700 0.048 0.000 2.520 497 N HA 0.092 4.832 4.740 0.000 0.000 0.273 497 N C 0.293 175.892 175.510 0.149 0.000 1.155 497 N CA 0.012 53.112 53.050 0.083 0.000 0.967 497 N CB 0.514 39.060 38.487 0.098 0.000 1.092 497 N HN 0.359 nan 8.380 nan 0.000 0.457 498 I N 0.838 121.522 120.570 0.190 0.000 2.892 498 I HA -0.153 4.017 4.170 0.000 0.000 0.287 498 I C 1.450 177.781 176.117 0.357 0.000 1.205 498 I CA 0.576 62.047 61.300 0.284 0.000 1.409 498 I CB 0.440 38.627 38.000 0.311 0.000 1.367 498 I HN 0.613 nan 8.210 nan 0.000 0.597 499 S N 2.061 117.940 115.700 0.299 0.000 2.631 499 S HA 0.337 4.807 4.470 0.000 0.000 0.246 499 S C 0.009 174.642 174.600 0.055 0.000 1.068 499 S CA -0.373 57.953 58.200 0.209 0.000 0.995 499 S CB 0.606 63.880 63.200 0.123 0.000 0.944 499 S HN 0.325 nan 8.310 nan 0.000 0.529 500 V N 1.273 121.261 119.914 0.123 0.000 2.851 500 V HA 0.862 4.982 4.120 0.000 0.000 0.307 500 V C -0.891 175.285 176.094 0.136 0.000 1.129 500 V CA -0.423 61.906 62.300 0.048 0.000 0.932 500 V CB 1.538 33.404 31.823 0.072 0.000 1.024 500 V HN 0.583 nan 8.190 nan 0.000 0.426 501 A N 2.877 125.769 122.820 0.119 0.000 2.498 501 A HA 1.049 5.369 4.320 0.000 0.000 0.298 501 A C -0.474 177.133 177.584 0.038 0.000 1.075 501 A CA -0.185 51.929 52.037 0.128 0.000 0.714 501 A CB 2.242 21.382 19.000 0.235 0.000 1.299 501 A HN 1.501 nan 8.150 nan 0.000 0.407 502 S N -0.831 114.839 115.700 -0.050 0.000 2.556 502 S HA 0.788 5.258 4.470 0.000 0.000 0.271 502 S C -0.920 173.507 174.600 -0.287 0.000 1.135 502 S CA -0.473 57.625 58.200 -0.169 0.000 0.858 502 S CB 1.109 64.262 63.200 -0.078 0.000 1.114 502 S HN 2.345 nan 8.310 nan 0.000 0.468 503 C N 2.768 121.774 119.300 -0.491 0.000 3.199 503 C HA 0.726 5.186 4.460 0.000 0.000 0.392 503 C C -1.246 173.551 174.990 -0.322 0.000 1.050 503 C CA -0.270 58.497 59.018 -0.417 0.000 1.222 503 C CB 0.284 27.726 27.740 -0.498 0.000 1.595 503 C HN 1.293 nan 8.230 nan 0.000 0.560 504 N N 1.802 120.438 118.700 -0.106 0.000 2.989 504 N HA 0.504 5.245 4.740 0.000 0.000 0.338 504 N C 0.883 176.416 175.510 0.037 0.000 1.369 504 N CA 0.065 53.107 53.050 -0.014 0.000 0.794 504 N CB 0.451 38.926 38.487 -0.021 0.000 1.359 504 N HN 0.659 nan 8.380 nan 0.000 0.609 505 S N -1.321 114.402 115.700 0.039 0.000 2.399 505 S HA -0.079 4.391 4.470 0.000 0.000 0.231 505 S C 1.004 175.588 174.600 -0.027 0.000 1.022 505 S CA 1.261 59.475 58.200 0.024 0.000 0.983 505 S CB -0.699 62.504 63.200 0.005 0.000 0.803 505 S HN 0.515 nan 8.310 nan 0.000 0.480 506 S N 0.389 116.066 115.700 -0.038 0.000 2.559 506 S HA 0.332 4.802 4.470 0.000 0.000 0.226 506 S C 0.140 174.720 174.600 -0.032 0.000 1.030 506 S CA -0.495 57.662 58.200 -0.071 0.000 0.956 506 S CB 0.396 63.546 63.200 -0.082 0.000 0.900 506 S HN 0.546 nan 8.310 nan 0.000 0.510 507 Q N 0.723 120.534 119.800 0.018 0.000 2.413 507 Q HA 0.721 5.061 4.340 0.000 0.000 0.276 507 Q C -1.505 174.529 176.000 0.056 0.000 1.099 507 Q CA -0.624 55.243 55.803 0.106 0.000 0.814 507 Q CB 2.804 31.651 28.738 0.182 0.000 1.379 507 Q HN 0.022 nan 8.270 nan 0.000 0.436 508 V N 1.531 121.503 119.914 0.096 0.000 2.686 508 V HA 0.520 4.640 4.120 0.000 0.000 0.306 508 V C -1.117 175.038 176.094 0.101 0.000 1.065 508 V CA -0.735 61.579 62.300 0.023 0.000 0.894 508 V CB 2.176 33.973 31.823 -0.042 0.000 1.004 508 V HN 0.529 nan 8.190 nan 0.000 0.424 509 V N 5.306 125.253 119.914 0.056 0.000 2.445 509 V HA 0.476 4.596 4.120 0.000 0.000 0.283 509 V C -0.289 175.853 176.094 0.080 0.000 1.014 509 V CA -0.521 61.851 62.300 0.120 0.000 0.852 509 V CB 1.867 33.751 31.823 0.102 0.000 1.021 509 V HN 0.747 nan 8.190 nan 0.000 0.435 510 V N 2.217 122.179 119.914 0.080 0.000 2.850 510 V HA 1.056 5.176 4.120 0.000 0.000 0.315 510 V C 0.285 176.485 176.094 0.177 0.000 1.064 510 V CA -0.601 61.764 62.300 0.108 0.000 0.979 510 V CB 1.756 33.627 31.823 0.081 0.000 1.039 510 V HN 0.880 nan 8.190 nan 0.000 0.452 511 A N 1.800 124.728 122.820 0.180 0.000 2.313 511 A HA 0.939 5.259 4.320 0.000 0.000 0.323 511 A C -0.636 177.085 177.584 0.228 0.000 1.133 511 A CA -0.746 51.394 52.037 0.171 0.000 0.847 511 A CB 1.994 21.064 19.000 0.118 0.000 1.308 511 A HN 1.571 nan 8.150 nan 0.000 0.475 512 V N 0.919 120.951 119.914 0.197 0.000 2.722 512 V HA 0.479 4.599 4.120 0.000 0.000 0.260 512 V C 1.009 177.165 176.094 0.104 0.000 0.941 512 V CA 0.147 62.566 62.300 0.198 0.000 0.888 512 V CB 0.193 32.204 31.823 0.314 0.000 1.059 512 V HN 2.131 nan 8.190 nan 0.000 0.486 513 G N 3.012 111.843 108.800 0.053 0.000 2.366 513 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 513 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 513 G C 0.989 175.861 174.900 -0.047 0.000 0.986 513 G CA 1.600 46.682 45.100 -0.030 0.000 0.632 513 G HN 0.829 nan 8.290 nan 0.000 0.555 514 R N -1.783 118.713 120.500 -0.006 0.000 2.374 514 R HA 0.335 4.675 4.340 0.000 0.000 0.064 514 R C 0.246 176.516 176.300 -0.049 0.000 0.519 514 R CA 0.924 57.011 56.100 -0.022 0.000 0.886 514 R CB -0.726 29.551 30.300 -0.038 0.000 0.970 514 R HN 1.182 nan 8.270 nan 0.000 0.542 515 A N 1.523 124.322 122.820 -0.035 0.000 2.355 515 A HA 0.723 5.043 4.320 0.000 0.000 0.324 515 A C -1.107 176.380 177.584 -0.161 0.000 1.117 515 A CA -0.565 51.393 52.037 -0.133 0.000 0.785 515 A CB 1.379 20.314 19.000 -0.108 0.000 1.254 515 A HN 0.051 nan 8.150 nan 0.000 0.453 516 L N 1.619 122.611 121.223 -0.385 0.000 2.341 516 L HA 0.491 4.831 4.340 0.000 0.000 0.278 516 L C -1.457 175.180 176.870 -0.389 0.000 1.005 516 L CA -0.178 54.454 54.840 -0.346 0.000 0.818 516 L CB 1.063 42.761 42.059 -0.602 0.000 1.259 516 L HN 0.760 nan 8.230 nan 0.000 0.418 517 Y N 2.631 122.959 120.300 0.048 0.000 2.376 517 Y HA 0.365 4.915 4.550 0.001 0.000 0.340 517 Y C -0.379 175.635 175.900 0.190 0.000 0.965 517 Y CA -0.703 57.464 58.100 0.111 0.000 1.078 517 Y CB 1.990 40.409 38.460 -0.067 0.000 1.193 517 Y HN 0.368 nan 8.280 nan 0.000 0.452 518 Y N 4.930 125.406 120.300 0.293 0.000 2.328 518 Y HA 0.711 5.261 4.550 0.000 0.000 0.337 518 Y C -1.579 174.332 175.900 0.019 0.000 1.008 518 Y CA -2.107 56.078 58.100 0.142 0.000 1.129 518 Y CB 0.533 39.049 38.460 0.093 0.000 1.185 518 Y HN 0.538 nan 8.280 nan 0.000 0.476 519 L N 6.109 127.259 121.223 -0.122 0.000 2.386 519 L HA 0.558 4.898 4.340 0.000 0.000 0.271 519 L C -0.591 176.099 176.870 -0.299 0.000 0.993 519 L CA -0.977 53.682 54.840 -0.302 0.000 0.819 519 L CB 2.427 44.300 42.059 -0.309 0.000 1.294 519 L HN 0.524 nan 8.230 nan 0.000 0.414 520 Q N 2.396 122.019 119.800 -0.295 0.000 2.248 520 Q HA 0.561 4.901 4.340 0.000 0.000 0.263 520 Q C -1.004 174.888 176.000 -0.180 0.000 1.007 520 Q CA -1.006 54.660 55.803 -0.229 0.000 0.877 520 Q CB 2.963 31.557 28.738 -0.241 0.000 1.315 520 Q HN 0.383 nan 8.270 nan 0.000 0.454 521 I N 2.649 123.079 120.570 -0.233 0.000 2.307 521 I HA 0.257 4.427 4.170 0.000 0.000 0.287 521 I C 0.054 176.066 176.117 -0.175 0.000 1.054 521 I CA -0.176 61.043 61.300 -0.135 0.000 1.218 521 I CB -0.262 37.702 38.000 -0.061 0.000 1.398 521 I HN 0.469 nan 8.210 nan 0.000 0.475 522 H N 6.442 125.603 119.070 0.151 0.000 2.630 522 H HA 0.350 4.906 4.556 0.000 0.000 0.343 522 H C -1.548 173.852 175.328 0.121 0.000 1.232 522 H CA -1.610 54.536 56.048 0.163 0.000 1.294 522 H CB 1.072 30.857 29.762 0.038 0.000 1.746 522 H HN 0.133 nan 8.280 nan 0.000 0.593 523 P HA -0.247 nan 4.420 nan 0.000 0.214 523 P C 0.378 177.707 177.300 0.049 0.000 1.099 523 P CA 2.162 65.213 63.100 -0.083 0.000 0.976 523 P CB 0.264 31.880 31.700 -0.142 0.000 0.774 524 Q N -1.287 118.544 119.800 0.051 0.000 2.215 524 Q HA 0.267 4.607 4.340 0.000 0.000 0.337 524 Q C -0.260 175.782 176.000 0.071 0.000 0.887 524 Q CA 0.034 55.873 55.803 0.059 0.000 1.134 524 Q CB 0.908 29.666 28.738 0.035 0.000 1.303 524 Q HN 0.412 nan 8.270 nan 0.000 0.421 525 E N 0.935 121.198 120.200 0.105 0.000 2.308 525 E HA 0.364 4.714 4.350 0.000 0.000 0.275 525 E C -1.421 175.262 176.600 0.139 0.000 0.890 525 E CA -0.828 55.641 56.400 0.114 0.000 0.754 525 E CB 1.518 31.278 29.700 0.101 0.000 1.207 525 E HN -0.002 nan 8.360 nan 0.000 0.426 526 L N 4.216 125.510 121.223 0.119 0.000 2.353 526 L HA 0.375 4.715 4.340 0.000 0.000 0.269 526 L C 0.051 176.983 176.870 0.104 0.000 1.085 526 L CA -0.085 54.813 54.840 0.097 0.000 0.938 526 L CB 0.187 42.317 42.059 0.118 0.000 1.312 526 L HN 0.482 nan 8.230 nan 0.000 0.429 527 R N 2.126 122.694 120.500 0.114 0.000 2.267 527 R HA 0.192 4.532 4.340 0.000 0.000 0.319 527 R C 0.071 176.372 176.300 0.001 0.000 1.067 527 R CA -0.155 56.001 56.100 0.094 0.000 0.936 527 R CB 0.448 30.844 30.300 0.160 0.000 1.006 527 R HN 0.566 nan 8.270 nan 0.000 0.452 528 Q N 4.259 124.085 119.800 0.043 0.000 2.295 528 Q HA 0.097 4.437 4.340 0.000 0.000 0.259 528 Q C -0.099 175.924 176.000 0.040 0.000 0.976 528 Q CA -0.245 55.581 55.803 0.038 0.000 0.923 528 Q CB 0.960 29.825 28.738 0.212 0.000 1.185 528 Q HN 0.717 nan 8.270 nan 0.000 0.410 529 I N 2.122 122.656 120.570 -0.061 0.000 3.854 529 I HA 0.086 4.256 4.170 0.000 0.000 0.312 529 I C -0.298 175.890 176.117 0.118 0.000 1.273 529 I CA 0.467 61.735 61.300 -0.053 0.000 1.298 529 I CB 0.582 38.352 38.000 -0.385 0.000 1.071 529 I HN 0.700 nan 8.210 nan 0.000 0.428 530 S N -0.053 115.804 115.700 0.262 0.000 2.712 530 S HA 0.439 4.909 4.470 0.000 0.000 0.279 530 S C -1.337 173.483 174.600 0.367 0.000 1.025 530 S CA -0.925 57.412 58.200 0.228 0.000 0.861 530 S CB 0.865 64.214 63.200 0.248 0.000 1.091 530 S HN 0.258 nan 8.310 nan 0.000 0.457 531 H N -0.262 118.889 119.070 0.135 0.000 3.289 531 H HA 0.571 5.128 4.556 0.001 0.000 0.330 531 H C -0.939 174.242 175.328 -0.245 0.000 1.187 531 H CA -0.242 55.694 56.048 -0.187 0.000 1.601 531 H CB 0.206 29.824 29.762 -0.240 0.000 1.997 531 H HN 1.027 nan 8.280 nan 0.000 0.489 532 T N 0.284 114.639 114.554 -0.331 0.000 2.942 532 T HA 0.546 4.896 4.350 0.000 0.000 0.289 532 T C -0.111 174.409 174.700 -0.300 0.000 1.044 532 T CA -1.022 60.910 62.100 -0.280 0.000 1.023 532 T CB 2.733 71.423 68.868 -0.298 0.000 1.123 532 T HN 0.526 nan 8.240 nan 0.000 0.512 533 E N 1.276 121.360 120.200 -0.194 0.000 2.166 533 E HA 0.371 4.721 4.350 0.000 0.000 0.275 533 E C -0.387 176.121 176.600 -0.154 0.000 0.941 533 E CA -0.923 55.380 56.400 -0.161 0.000 0.784 533 E CB 1.266 30.904 29.700 -0.103 0.000 1.115 533 E HN 0.435 nan 8.360 nan 0.000 0.399 534 M N 3.208 122.723 119.600 -0.142 0.000 2.216 534 M HA 0.027 4.507 4.480 0.000 0.000 0.356 534 M C 1.421 177.642 176.300 -0.131 0.000 1.205 534 M CA -0.141 55.090 55.300 -0.116 0.000 1.122 534 M CB 0.918 33.475 32.600 -0.072 0.000 1.571 534 M HN 0.553 nan 8.290 nan 0.000 0.464 535 E N 1.954 122.039 120.200 -0.192 0.000 2.208 535 E HA -0.203 4.147 4.350 0.000 0.000 0.202 535 E C -0.013 176.245 176.600 -0.569 0.000 1.014 535 E CA 1.717 57.883 56.400 -0.390 0.000 0.819 535 E CB -0.305 29.106 29.700 -0.482 0.000 0.735 535 E HN 0.595 nan 8.360 nan 0.000 0.469 536 H N -0.420 118.657 119.070 0.013 0.000 2.946 536 H HA 0.342 4.899 4.556 0.000 0.000 0.365 536 H C -0.733 174.625 175.328 0.050 0.000 1.197 536 H CA -1.112 54.960 56.048 0.041 0.000 1.131 536 H CB 1.014 30.833 29.762 0.095 0.000 1.849 536 H HN -0.001 nan 8.280 nan 0.000 0.555 537 E N 1.182 121.489 120.200 0.179 0.000 2.529 537 E HA 0.086 4.436 4.350 0.000 0.000 0.259 537 E C -0.609 176.156 176.600 0.275 0.000 0.966 537 E CA -0.115 56.323 56.400 0.063 0.000 0.937 537 E CB 0.493 30.007 29.700 -0.311 0.000 0.923 537 E HN 0.203 nan 8.360 nan 0.000 0.468 538 V N 4.728 124.760 119.914 0.196 0.000 2.488 538 V HA 0.211 4.331 4.120 0.000 0.000 0.277 538 V C 0.922 177.236 176.094 0.366 0.000 1.046 538 V CA 0.716 63.154 62.300 0.229 0.000 0.986 538 V CB 1.040 32.937 31.823 0.123 0.000 0.989 538 V HN 0.898 nan 8.190 nan 0.000 0.475 539 A N 4.268 127.295 122.820 0.344 0.000 2.197 539 A HA 0.430 4.750 4.320 0.000 0.000 0.210 539 A C 0.733 178.397 177.584 0.133 0.000 1.180 539 A CA 0.744 52.954 52.037 0.289 0.000 0.846 539 A CB 0.005 18.974 19.000 -0.052 0.000 0.884 539 A HN 1.215 nan 8.150 nan 0.000 0.487 540 C N -1.604 117.760 119.300 0.107 0.000 3.249 540 C HA 0.630 5.091 4.460 0.000 0.000 0.358 540 C C -1.338 173.693 174.990 0.068 0.000 1.187 540 C CA -1.052 58.011 59.018 0.074 0.000 1.170 540 C CB 0.531 28.303 27.740 0.053 0.000 1.478 540 C HN 1.001 nan 8.230 nan 0.000 0.508 541 L N -0.164 121.095 121.223 0.059 0.000 2.671 541 L HA 0.920 5.260 4.340 0.000 0.000 0.259 541 L C -1.957 174.932 176.870 0.031 0.000 1.021 541 L CA -0.174 54.695 54.840 0.048 0.000 0.871 541 L CB 1.899 43.991 42.059 0.056 0.000 1.472 541 L HN 1.018 nan 8.230 nan 0.000 0.410 542 D N 1.171 121.582 120.400 0.017 0.000 2.736 542 D HA 0.553 5.194 4.640 0.000 0.000 0.223 542 D C -0.752 175.532 176.300 -0.027 0.000 1.231 542 D CA -0.319 53.680 54.000 -0.002 0.000 0.818 542 D CB 3.047 43.859 40.800 0.020 0.000 1.587 542 D HN 0.811 nan 8.370 nan 0.000 0.463 543 I N -0.542 119.998 120.570 -0.050 0.000 3.336 543 I HA 0.224 4.395 4.170 0.000 0.000 0.323 543 I C -0.204 175.873 176.117 -0.067 0.000 1.520 543 I CA -0.488 60.768 61.300 -0.074 0.000 0.959 543 I CB 0.783 38.724 38.000 -0.098 0.000 1.463 543 I HN -0.012 nan 8.210 nan 0.000 0.571 544 T N 4.739 119.266 114.554 -0.045 0.000 2.831 544 T HA 0.154 4.504 4.350 0.000 0.000 0.291 544 T C -2.237 172.432 174.700 -0.053 0.000 0.981 544 T CA -0.046 62.033 62.100 -0.035 0.000 1.174 544 T CB -0.037 68.820 68.868 -0.019 0.000 0.929 544 T HN 0.232 nan 8.240 nan 0.000 0.532 545 P HA 0.314 nan 4.420 nan 0.000 0.271 545 P C -0.356 176.898 177.300 -0.077 0.000 1.218 545 P CA -0.293 62.767 63.100 -0.067 0.000 0.780 545 P CB 0.616 32.287 31.700 -0.049 0.000 0.901 552 L N 0.771 121.980 121.223 -0.023 0.000 2.475 552 L HA 0.569 4.909 4.340 0.000 0.000 0.253 552 L C 0.685 177.525 176.870 -0.049 0.000 1.198 552 L CA -0.297 54.529 54.840 -0.024 0.000 0.814 552 L CB 1.357 43.415 42.059 -0.002 0.000 1.134 552 L HN 0.483 nan 8.230 nan 0.000 0.478 553 S N 0.072 115.729 115.700 -0.072 0.000 2.498 553 S HA 0.432 4.903 4.470 0.000 0.000 0.317 553 S C -2.032 172.484 174.600 -0.141 0.000 1.090 553 S CA -1.423 56.713 58.200 -0.106 0.000 1.089 553 S CB 1.457 64.588 63.200 -0.116 0.000 0.997 553 S HN 0.296 nan 8.310 nan 0.000 0.470 554 P HA 0.220 nan 4.420 nan 0.000 0.241 554 P C -0.618 176.576 177.300 -0.175 0.000 1.191 554 P CA 0.483 63.498 63.100 -0.141 0.000 0.771 554 P CB 0.050 31.688 31.700 -0.104 0.000 0.929 555 L N -1.671 119.451 121.223 -0.169 0.000 2.354 555 L HA 0.565 4.906 4.340 0.000 0.000 0.264 555 L C -0.445 176.328 176.870 -0.162 0.000 1.008 555 L CA -1.110 53.636 54.840 -0.158 0.000 0.819 555 L CB 2.255 44.245 42.059 -0.115 0.000 1.339 555 L HN -0.199 nan 8.230 nan 0.000 0.420 556 C N 1.765 120.983 119.300 -0.137 0.000 2.563 556 C HA 0.925 5.385 4.460 0.000 0.000 0.314 556 C C -0.283 174.689 174.990 -0.029 0.000 1.199 556 C CA -0.279 58.685 59.018 -0.089 0.000 1.564 556 C CB 1.037 28.730 27.740 -0.079 0.000 2.173 556 C HN 0.921 nan 8.230 nan 0.000 0.485 557 A N 6.304 129.119 122.820 -0.008 0.000 2.319 557 A HA 0.836 5.156 4.320 0.000 0.000 0.310 557 A C -0.806 176.794 177.584 0.027 0.000 1.152 557 A CA -0.455 51.586 52.037 0.006 0.000 0.783 557 A CB 0.478 19.482 19.000 0.006 0.000 1.184 557 A HN 0.867 nan 8.150 nan 0.000 0.474 558 I N 1.378 121.966 120.570 0.031 0.000 2.797 558 I HA 0.684 4.854 4.170 0.000 0.000 0.307 558 I C 0.595 176.733 176.117 0.035 0.000 1.033 558 I CA -0.960 60.366 61.300 0.044 0.000 1.071 558 I CB 2.572 40.604 38.000 0.053 0.000 1.255 558 I HN 0.689 nan 8.210 nan 0.000 0.445 559 G N 4.721 113.550 108.800 0.048 0.000 2.626 559 G HA2 0.655 4.615 3.960 0.000 0.000 0.304 559 G HA3 0.655 4.615 3.960 0.000 0.000 0.304 559 G C -0.969 173.972 174.900 0.069 0.000 1.385 559 G CA -0.411 44.710 45.100 0.035 0.000 0.957 559 G HN 0.347 nan 8.290 nan 0.000 0.504 560 L N 1.886 123.152 121.223 0.072 0.000 2.375 560 L HA 0.406 4.746 4.340 0.000 0.000 0.268 560 L C 1.141 178.088 176.870 0.129 0.000 1.058 560 L CA -1.150 53.783 54.840 0.154 0.000 0.803 560 L CB 1.758 43.927 42.059 0.183 0.000 1.212 560 L HN 0.596 nan 8.230 nan 0.000 0.451 561 W N 1.426 122.731 121.300 0.009 0.000 1.921 561 W HA -0.233 4.427 4.660 -0.000 0.000 0.294 561 W C 2.244 178.696 176.519 -0.112 0.000 0.989 561 W CA 2.316 59.642 57.345 -0.032 0.000 1.049 561 W CB -0.380 29.074 29.460 -0.010 0.000 1.151 561 W HN 0.799 nan 8.180 nan 0.000 0.484 562 T N -0.583 114.028 114.554 0.095 0.000 2.607 562 T HA -0.325 4.025 4.350 0.000 0.000 0.267 562 T C 1.518 176.076 174.700 -0.236 0.000 1.049 562 T CA 1.885 63.902 62.100 -0.138 0.000 1.162 562 T CB -1.246 67.464 68.868 -0.263 0.000 0.863 562 T HN 0.179 nan 8.240 nan 0.000 0.424 563 D N 1.862 122.014 120.400 -0.414 0.000 2.191 563 D HA -0.196 4.444 4.640 0.000 0.000 0.195 563 D C 1.231 177.481 176.300 -0.083 0.000 1.003 563 D CA 1.310 55.211 54.000 -0.164 0.000 0.867 563 D CB -0.432 40.402 40.800 0.057 0.000 0.926 563 D HN 0.699 nan 8.370 nan 0.000 0.450 564 I N 0.578 121.100 120.570 -0.081 0.000 6.214 564 I HA -0.291 3.879 4.170 0.000 0.000 0.126 564 I C -0.042 176.028 176.117 -0.078 0.000 1.821 564 I CA 0.243 61.492 61.300 -0.086 0.000 2.045 564 I CB -1.974 35.972 38.000 -0.090 0.000 3.452 564 I HN 0.093 nan 8.210 nan 0.000 0.172 565 S N 0.223 115.894 115.700 -0.047 0.000 2.681 565 S HA 0.895 5.365 4.470 0.000 0.000 0.299 565 S C -0.090 174.476 174.600 -0.057 0.000 1.113 565 S CA -0.095 58.071 58.200 -0.057 0.000 1.013 565 S CB 2.787 65.972 63.200 -0.024 0.000 1.076 565 S HN 0.606 nan 8.310 nan 0.000 0.534 566 A N 1.626 124.390 122.820 -0.093 0.000 2.330 566 A HA 0.790 5.110 4.320 0.000 0.000 0.313 566 A C -0.191 177.340 177.584 -0.090 0.000 1.124 566 A CA -1.013 50.968 52.037 -0.093 0.000 0.774 566 A CB 0.875 19.781 19.000 -0.156 0.000 1.198 566 A HN 0.852 nan 8.150 nan 0.000 0.465 567 R N 1.626 122.101 120.500 -0.041 0.000 2.888 567 R HA 0.707 5.047 4.340 0.000 0.000 0.266 567 R C -1.302 174.993 176.300 -0.008 0.000 1.020 567 R CA -0.921 55.168 56.100 -0.017 0.000 0.963 567 R CB 1.681 31.980 30.300 -0.001 0.000 1.197 567 R HN 0.506 nan 8.270 nan 0.000 0.481 568 I N 3.126 123.701 120.570 0.007 0.000 2.418 568 I HA 0.401 4.571 4.170 0.000 0.000 0.287 568 I C -0.430 175.691 176.117 0.006 0.000 1.008 568 I CA -0.500 60.797 61.300 -0.004 0.000 1.104 568 I CB 1.444 39.433 38.000 -0.019 0.000 1.264 568 I HN 0.429 nan 8.210 nan 0.000 0.438 569 L N 4.855 126.078 121.223 0.000 0.000 2.319 569 L HA 0.574 4.914 4.340 0.000 0.000 0.267 569 L C 0.244 177.068 176.870 -0.076 0.000 1.011 569 L CA -1.168 53.676 54.840 0.007 0.000 0.818 569 L CB 1.823 43.949 42.059 0.112 0.000 1.316 569 L HN 0.331 nan 8.230 nan 0.000 0.432 570 K N 1.486 121.829 120.400 -0.094 0.000 2.276 570 K HA 0.295 4.615 4.320 0.000 0.000 0.283 570 K C 0.796 177.193 176.600 -0.338 0.000 1.044 570 K CA -0.120 56.068 56.287 -0.165 0.000 0.944 570 K CB 1.603 34.038 32.500 -0.109 0.000 1.012 570 K HN 0.579 nan 8.250 nan 0.000 0.472 571 L N 3.926 124.897 121.223 -0.419 0.000 1.961 571 L HA -0.133 4.207 4.340 0.000 0.000 0.210 571 L C -0.819 175.660 176.870 -0.652 0.000 1.072 571 L CA 1.462 55.870 54.840 -0.720 0.000 0.749 571 L CB -0.863 40.769 42.059 -0.712 0.000 0.889 571 L HN 0.468 nan 8.230 nan 0.000 0.432 572 P HA -0.013 nan 4.420 nan 0.000 0.285 572 P C 0.147 177.387 177.300 -0.099 0.000 1.521 572 P CA 0.696 63.746 63.100 -0.083 0.000 0.792 572 P CB -0.034 31.662 31.700 -0.007 0.000 1.613 573 S N -3.871 111.702 115.700 -0.212 0.000 1.946 573 S HA 0.046 4.516 4.470 0.000 0.000 0.223 573 S C 0.583 175.228 174.600 0.076 0.000 0.832 573 S CA -0.250 57.919 58.200 -0.052 0.000 1.453 573 S CB -0.652 62.528 63.200 -0.033 0.000 0.947 573 S HN -0.039 nan 8.310 nan 0.000 0.408 574 F N 2.077 121.992 119.950 -0.058 0.000 2.844 574 F HA -0.134 4.393 4.527 -0.000 0.000 0.288 574 F C 0.083 175.850 175.800 -0.054 0.000 0.732 574 F CA 0.488 58.449 58.000 -0.064 0.000 1.378 574 F CB -2.097 36.866 39.000 -0.061 0.000 1.597 574 F HN 0.346 nan 8.300 nan 0.000 0.376 575 E N 1.224 121.466 120.200 0.070 0.000 2.392 575 E HA 0.270 4.620 4.350 0.000 0.000 0.264 575 E C 0.415 177.031 176.600 0.027 0.000 1.024 575 E CA -0.596 55.826 56.400 0.037 0.000 0.903 575 E CB 0.928 30.631 29.700 0.005 0.000 0.963 575 E HN 0.245 nan 8.360 nan 0.000 0.432 576 L N 3.551 124.785 121.223 0.018 0.000 2.410 576 L HA -0.054 4.286 4.340 0.000 0.000 0.273 576 L C 0.240 177.113 176.870 0.005 0.000 1.152 576 L CA -0.045 54.801 54.840 0.009 0.000 0.855 576 L CB 0.465 42.520 42.059 -0.007 0.000 1.129 576 L HN 0.588 nan 8.230 nan 0.000 0.463 577 L N 4.097 125.330 121.223 0.017 0.000 2.672 577 L HA 0.326 4.666 4.340 0.000 0.000 0.236 577 L C -0.035 176.896 176.870 0.101 0.000 1.092 577 L CA 0.364 55.225 54.840 0.035 0.000 0.887 577 L CB -0.195 41.876 42.059 0.020 0.000 1.168 577 L HN 0.552 nan 8.230 nan 0.000 0.502 578 H N -0.160 118.881 119.070 -0.049 0.000 3.069 578 H HA 0.202 4.758 4.556 0.000 0.000 0.294 578 H C -1.475 173.802 175.328 -0.085 0.000 1.144 578 H CA -0.425 55.584 56.048 -0.065 0.000 1.579 578 H CB 1.381 31.096 29.762 -0.077 0.000 2.174 578 H HN -0.031 nan 8.280 nan 0.000 0.456 579 K N 3.616 123.801 120.400 -0.360 0.000 2.292 579 K HA 0.331 4.652 4.320 0.000 0.000 0.257 579 K C -0.982 175.471 176.600 -0.246 0.000 0.940 579 K CA -0.595 55.572 56.287 -0.200 0.000 0.811 579 K CB 1.245 33.655 32.500 -0.149 0.000 1.120 579 K HN 0.419 nan 8.250 nan 0.000 0.428 580 E N 4.488 124.606 120.200 -0.136 0.000 2.186 580 E HA 0.175 4.525 4.350 0.000 0.000 0.255 580 E C -1.020 175.513 176.600 -0.112 0.000 0.881 580 E CA -0.809 55.514 56.400 -0.128 0.000 0.752 580 E CB 1.542 31.090 29.700 -0.253 0.000 1.176 580 E HN 0.604 nan 8.360 nan 0.000 0.421 581 M N 3.198 122.750 119.600 -0.079 0.000 2.188 581 M HA 0.147 4.627 4.480 0.000 0.000 0.354 581 M C 0.865 177.102 176.300 -0.105 0.000 1.342 581 M CA 0.333 55.589 55.300 -0.075 0.000 1.117 581 M CB 0.440 33.012 32.600 -0.047 0.000 1.670 581 M HN 0.461 nan 8.290 nan 0.000 0.466 582 L N 3.075 124.205 121.223 -0.155 0.000 2.693 582 L HA 0.411 4.751 4.340 0.000 0.000 0.235 582 L C 0.859 177.644 176.870 -0.141 0.000 1.127 582 L CA -0.235 54.435 54.840 -0.282 0.000 0.914 582 L CB -0.590 41.205 42.059 -0.439 0.000 1.193 582 L HN 0.984 nan 8.230 nan 0.000 0.502 583 G N 0.096 108.859 108.800 -0.061 0.000 2.757 583 G HA2 0.166 4.126 3.960 0.000 0.000 0.686 583 G HA3 0.166 4.126 3.960 0.000 0.000 0.686 583 G C 0.280 175.184 174.900 0.006 0.000 1.452 583 G CA -0.353 44.743 45.100 -0.007 0.000 0.922 583 G HN 0.704 nan 8.290 nan 0.000 0.588 584 G N 0.431 109.234 108.800 0.005 0.000 2.584 584 G HA2 0.245 4.206 3.960 0.000 0.000 0.229 584 G HA3 0.245 4.206 3.960 0.000 0.000 0.229 584 G C 0.507 175.397 174.900 -0.017 0.000 1.320 584 G CA 0.853 45.953 45.100 0.001 0.000 0.891 584 G HN 2.335 nan 8.290 nan 0.000 0.573 585 E N -1.234 118.954 120.200 -0.019 0.000 2.758 585 E HA 0.458 4.809 4.350 0.000 0.000 0.215 585 E C -0.223 176.345 176.600 -0.054 0.000 0.985 585 E CA -0.489 55.892 56.400 -0.031 0.000 1.102 585 E CB 0.649 30.342 29.700 -0.013 0.000 1.042 585 E HN 0.333 nan 8.360 nan 0.000 0.480 586 I N 3.609 124.144 120.570 -0.058 0.000 2.330 586 I HA 0.157 4.327 4.170 0.000 0.000 0.289 586 I C 0.217 176.254 176.117 -0.133 0.000 1.001 586 I CA -1.356 59.895 61.300 -0.082 0.000 1.193 586 I CB 1.163 39.141 38.000 -0.037 0.000 1.345 586 I HN 0.190 nan 8.210 nan 0.000 0.461 587 I N 6.354 126.771 120.570 -0.254 0.000 2.882 587 I HA 0.470 4.640 4.170 0.000 0.000 0.286 587 I C -2.562 173.409 176.117 -0.242 0.000 1.139 587 I CA -2.427 58.657 61.300 -0.359 0.000 1.379 587 I CB -0.388 37.129 38.000 -0.805 0.000 1.410 587 I HN 0.268 nan 8.210 nan 0.000 0.594 588 P HA 0.298 nan 4.420 nan 0.000 0.271 588 P C 0.064 177.302 177.300 -0.104 0.000 1.216 588 P CA -0.199 62.850 63.100 -0.083 0.000 0.776 588 P CB 0.582 32.256 31.700 -0.042 0.000 0.881 589 R N 0.231 120.708 120.500 -0.039 0.000 2.394 589 R HA 0.277 4.617 4.340 0.000 0.000 0.220 589 R C 0.196 176.507 176.300 0.018 0.000 0.887 589 R CA 0.420 56.502 56.100 -0.029 0.000 1.034 589 R CB 0.498 30.784 30.300 -0.024 0.000 1.179 589 R HN 0.424 nan 8.270 nan 0.000 0.561 590 S N 0.160 115.886 115.700 0.043 0.000 2.543 590 S HA 0.592 5.062 4.470 0.000 0.000 0.271 590 S C -1.490 173.164 174.600 0.090 0.000 1.148 590 S CA -0.600 57.641 58.200 0.068 0.000 0.914 590 S CB 1.250 64.494 63.200 0.073 0.000 1.096 590 S HN 0.162 nan 8.310 nan 0.000 0.471 591 I N 4.086 124.710 120.570 0.089 0.000 2.769 591 I HA 0.823 4.993 4.170 0.000 0.000 0.298 591 I C -2.019 174.156 176.117 0.097 0.000 1.128 591 I CA -1.045 60.316 61.300 0.102 0.000 1.031 591 I CB 1.859 39.908 38.000 0.081 0.000 1.235 591 I HN 0.714 nan 8.210 nan 0.000 0.423 592 L N 6.755 128.046 121.223 0.114 0.000 2.592 592 L HA 0.537 4.877 4.340 0.000 0.000 0.258 592 L C -1.851 175.083 176.870 0.106 0.000 0.926 592 L CA -0.216 54.682 54.840 0.096 0.000 0.885 592 L CB 2.164 44.283 42.059 0.100 0.000 1.380 592 L HN 0.568 nan 8.230 nan 0.000 0.415 593 M N 3.727 123.367 119.600 0.067 0.000 2.336 593 M HA 0.771 5.251 4.480 0.000 0.000 0.342 593 M C -0.557 175.765 176.300 0.037 0.000 1.128 593 M CA -0.371 54.970 55.300 0.069 0.000 1.016 593 M CB 1.990 34.603 32.600 0.022 0.000 1.665 593 M HN 0.797 nan 8.290 nan 0.000 0.445 594 T N -1.213 113.375 114.554 0.056 0.000 2.739 594 T HA 0.605 4.955 4.350 0.000 0.000 0.303 594 T C -0.754 173.937 174.700 -0.015 0.000 1.389 594 T CA -0.875 61.188 62.100 -0.062 0.000 1.001 594 T CB 2.016 70.737 68.868 -0.245 0.000 1.436 594 T HN 0.487 nan 8.240 nan 0.000 0.500 595 T N 0.725 115.174 114.554 -0.176 0.000 2.876 595 T HA 0.655 5.005 4.350 0.000 0.000 0.289 595 T C -0.476 174.047 174.700 -0.295 0.000 1.014 595 T CA -0.488 61.581 62.100 -0.053 0.000 0.986 595 T CB 1.502 70.426 68.868 0.093 0.000 1.021 595 T HN 0.583 nan 8.240 nan 0.000 0.458 596 F N 0.177 120.184 119.950 0.094 0.000 2.549 596 F HA 0.305 4.832 4.527 0.000 0.000 0.275 596 F C 2.237 178.026 175.800 -0.018 0.000 0.990 596 F CA -0.101 57.907 58.000 0.013 0.000 1.274 596 F CB 0.677 39.659 39.000 -0.029 0.000 1.064 596 F HN 0.430 nan 8.300 nan 0.000 0.715 597 E N -1.239 119.056 120.200 0.158 0.000 2.307 597 E HA 0.108 4.458 4.350 0.000 0.000 0.192 597 E C 1.026 177.614 176.600 -0.021 0.000 0.967 597 E CA 0.890 57.317 56.400 0.046 0.000 1.042 597 E CB 0.375 30.039 29.700 -0.060 0.000 1.126 597 E HN 0.082 nan 8.360 nan 0.000 0.484 598 S N 0.205 115.842 115.700 -0.106 0.000 2.800 598 S HA 0.080 4.550 4.470 0.000 0.000 0.266 598 S C -0.396 174.026 174.600 -0.298 0.000 1.029 598 S CA -0.041 58.069 58.200 -0.152 0.000 1.302 598 S CB 0.256 63.381 63.200 -0.124 0.000 1.212 598 S HN 0.201 nan 8.310 nan 0.000 0.683 599 S N 1.585 117.113 115.700 -0.286 0.000 2.532 599 S HA 0.687 5.158 4.470 0.000 0.000 0.301 599 S C -0.837 173.509 174.600 -0.423 0.000 1.083 599 S CA -0.727 57.189 58.200 -0.474 0.000 1.025 599 S CB 0.756 63.732 63.200 -0.373 0.000 1.056 599 S HN 0.404 nan 8.310 nan 0.000 0.494 600 H N 0.911 119.877 119.070 -0.173 0.000 2.487 600 H HA 0.507 5.063 4.556 0.000 0.000 0.333 600 H C -1.168 174.032 175.328 -0.215 0.000 1.114 600 H CA -0.168 55.825 56.048 -0.092 0.000 1.310 600 H CB 0.504 30.224 29.762 -0.069 0.000 1.462 600 H HN 0.682 nan 8.280 nan 0.000 0.516 601 Y N 0.344 120.776 120.300 0.220 0.000 2.581 601 Y HA 0.288 4.838 4.550 0.001 0.000 0.345 601 Y C -0.527 175.501 175.900 0.214 0.000 1.036 601 Y CA -1.124 57.119 58.100 0.238 0.000 1.042 601 Y CB 2.039 40.681 38.460 0.305 0.000 1.289 601 Y HN 0.378 nan 8.280 nan 0.000 0.471 602 L N 2.789 124.283 121.223 0.451 0.000 2.333 602 L HA 0.677 5.017 4.340 0.000 0.000 0.280 602 L C -1.931 175.215 176.870 0.459 0.000 1.004 602 L CA -0.577 54.475 54.840 0.353 0.000 0.820 602 L CB 0.933 43.147 42.059 0.259 0.000 1.247 602 L HN 0.496 nan 8.230 nan 0.000 0.416 603 L N 5.409 126.840 121.223 0.347 0.000 2.341 603 L HA 0.607 4.947 4.340 0.000 0.000 0.278 603 L C -0.850 176.200 176.870 0.300 0.000 1.005 603 L CA -0.076 54.973 54.840 0.348 0.000 0.818 603 L CB 1.742 43.958 42.059 0.261 0.000 1.259 603 L HN 0.758 nan 8.230 nan 0.000 0.418 604 C N 3.497 123.009 119.300 0.353 0.000 2.432 604 C HA 0.880 5.340 4.460 0.000 0.000 0.334 604 C C -0.101 175.066 174.990 0.296 0.000 1.155 604 C CA -0.617 58.573 59.018 0.287 0.000 1.335 604 C CB 0.224 28.137 27.740 0.289 0.000 1.964 604 C HN 0.910 nan 8.230 nan 0.000 0.444 605 A N 6.884 129.823 122.820 0.198 0.000 2.276 605 A HA 0.737 5.058 4.320 0.000 0.000 0.316 605 A C -0.511 177.147 177.584 0.124 0.000 1.229 605 A CA -0.361 51.772 52.037 0.160 0.000 0.851 605 A CB 0.472 19.537 19.000 0.109 0.000 1.165 605 A HN 0.932 nan 8.150 nan 0.000 0.513 606 L N 1.929 123.233 121.223 0.136 0.000 2.454 606 L HA 0.391 4.732 4.340 0.000 0.000 0.256 606 L C 1.845 178.728 176.870 0.022 0.000 1.136 606 L CA -0.235 54.653 54.840 0.080 0.000 0.804 606 L CB 0.915 43.053 42.059 0.132 0.000 1.181 606 L HN 0.865 nan 8.230 nan 0.000 0.469 607 G N -0.159 108.628 108.800 -0.021 0.000 2.498 607 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 607 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 607 G C 0.746 175.634 174.900 -0.020 0.000 1.119 607 G CA 0.842 45.921 45.100 -0.035 0.000 0.766 607 G HN 0.894 nan 8.290 nan 0.000 0.552 608 D N -2.346 118.049 120.400 -0.009 0.000 2.349 608 D HA 0.318 4.958 4.640 0.000 0.000 0.214 608 D C 1.566 177.856 176.300 -0.015 0.000 1.063 608 D CA 0.577 54.570 54.000 -0.012 0.000 0.847 608 D CB -0.052 40.743 40.800 -0.009 0.000 0.933 608 D HN 0.302 nan 8.370 nan 0.000 0.513 609 G N -0.852 107.942 108.800 -0.010 0.000 2.179 609 G HA2 -0.076 3.884 3.960 0.000 0.000 0.220 609 G HA3 -0.076 3.884 3.960 0.000 0.000 0.220 609 G C 0.373 175.254 174.900 -0.032 0.000 0.990 609 G CA -0.198 44.891 45.100 -0.018 0.000 0.646 609 G HN 0.774 nan 8.290 nan 0.000 0.517 610 A N 0.238 123.040 122.820 -0.031 0.000 2.362 610 A HA 0.745 5.065 4.320 0.000 0.000 0.276 610 A C -0.117 177.426 177.584 -0.067 0.000 1.153 610 A CA -0.038 51.937 52.037 -0.102 0.000 0.813 610 A CB 0.990 19.927 19.000 -0.106 0.000 1.081 610 A HN 1.451 nan 8.150 nan 0.000 0.507 611 L N 3.406 124.540 121.223 -0.149 0.000 2.313 611 L HA 0.764 5.104 4.340 0.000 0.000 0.283 611 L C -1.395 175.393 176.870 -0.137 0.000 1.013 611 L CA -0.516 54.321 54.840 -0.005 0.000 0.816 611 L CB 0.508 42.630 42.059 0.105 0.000 1.236 611 L HN 0.537 nan 8.230 nan 0.000 0.419 612 F N 5.356 125.356 119.950 0.084 0.000 2.450 612 F HA 0.606 5.133 4.527 0.000 0.000 0.332 612 F C -0.679 175.175 175.800 0.090 0.000 1.093 612 F CA -0.226 57.753 58.000 -0.035 0.000 1.003 612 F CB 1.614 40.625 39.000 0.019 0.000 1.151 612 F HN 0.504 nan 8.300 nan 0.000 0.474 613 Y N 0.967 121.237 120.300 -0.050 0.000 2.361 613 Y HA 0.751 5.301 4.550 0.000 0.000 0.328 613 Y C -2.062 173.774 175.900 -0.107 0.000 1.044 613 Y CA -2.146 55.991 58.100 0.061 0.000 1.085 613 Y CB 0.555 39.080 38.460 0.107 0.000 1.194 613 Y HN 0.355 nan 8.280 nan 0.000 0.438 614 F N 1.942 122.128 119.950 0.394 0.000 2.507 614 F HA 0.821 5.348 4.527 -0.000 0.000 0.327 614 F C 0.910 176.886 175.800 0.293 0.000 1.068 614 F CA -1.183 56.970 58.000 0.255 0.000 0.965 614 F CB 1.973 41.043 39.000 0.116 0.000 1.192 614 F HN 0.867 nan 8.300 nan 0.000 0.476 615 G N 1.015 110.002 108.800 0.311 0.000 2.476 615 G HA2 0.494 4.455 3.960 0.000 0.000 0.269 615 G HA3 0.494 4.455 3.960 0.000 0.000 0.269 615 G C -1.771 173.150 174.900 0.034 0.000 1.195 615 G CA -0.303 44.805 45.100 0.014 0.000 0.843 615 G HN 0.565 nan 8.290 nan 0.000 0.545 616 L N 0.692 121.891 121.223 -0.041 0.000 2.408 616 L HA 0.584 4.925 4.340 0.000 0.000 0.268 616 L C -0.733 176.141 176.870 0.007 0.000 0.986 616 L CA -1.030 53.808 54.840 -0.003 0.000 0.820 616 L CB 2.294 44.380 42.059 0.044 0.000 1.303 616 L HN 0.532 nan 8.230 nan 0.000 0.411 617 N N 4.430 123.118 118.700 -0.019 0.000 2.501 617 N HA 0.365 5.105 4.740 0.000 0.000 0.245 617 N C 0.804 176.301 175.510 -0.021 0.000 0.974 617 N CA -0.416 52.636 53.050 0.002 0.000 0.941 617 N CB 0.527 39.005 38.487 -0.016 0.000 1.122 617 N HN 0.709 nan 8.380 nan 0.000 0.507 618 I N 1.756 122.309 120.570 -0.029 0.000 2.044 618 I HA -0.320 3.850 4.170 0.000 0.000 0.234 618 I C 1.838 177.917 176.117 -0.064 0.000 1.031 618 I CA 1.119 62.360 61.300 -0.098 0.000 1.305 618 I CB -0.336 37.562 38.000 -0.171 0.000 1.026 618 I HN 0.537 nan 8.210 nan 0.000 0.392 619 E N 0.282 120.456 120.200 -0.043 0.000 2.217 619 E HA -0.303 4.047 4.350 0.000 0.000 0.219 619 E C 1.957 178.539 176.600 -0.029 0.000 1.070 619 E CA 2.760 59.141 56.400 -0.031 0.000 0.889 619 E CB -0.460 29.231 29.700 -0.015 0.000 0.768 619 E HN 0.752 nan 8.360 nan 0.000 0.465 620 T N -6.085 108.455 114.554 -0.025 0.000 2.969 620 T HA 0.368 4.719 4.350 0.000 0.000 0.258 620 T C 1.028 175.716 174.700 -0.020 0.000 0.962 620 T CA 0.401 62.490 62.100 -0.018 0.000 0.903 620 T CB 0.667 69.532 68.868 -0.004 0.000 1.177 620 T HN 0.402 nan 8.240 nan 0.000 0.511 621 G N 1.785 110.563 108.800 -0.037 0.000 2.473 621 G HA2 -0.022 3.938 3.960 0.000 0.000 0.289 621 G HA3 -0.022 3.938 3.960 0.000 0.000 0.289 621 G C -0.563 174.297 174.900 -0.067 0.000 1.084 621 G CA 0.069 45.137 45.100 -0.052 0.000 1.215 621 G HN 0.983 nan 8.290 nan 0.000 0.527 622 L N 1.433 122.580 121.223 -0.126 0.000 2.386 622 L HA 0.893 5.233 4.340 0.000 0.000 0.271 622 L C -0.222 176.389 176.870 -0.431 0.000 0.993 622 L CA -1.251 53.440 54.840 -0.248 0.000 0.819 622 L CB 1.530 43.563 42.059 -0.044 0.000 1.294 622 L HN 0.233 nan 8.230 nan 0.000 0.414 623 L N 4.187 124.854 121.223 -0.927 0.000 2.307 623 L HA 0.798 5.138 4.340 0.000 0.000 0.282 623 L C -0.029 176.781 176.870 -0.100 0.000 1.051 623 L CA -0.360 54.217 54.840 -0.439 0.000 0.804 623 L CB 1.585 43.284 42.059 -0.601 0.000 1.197 623 L HN 0.845 nan 8.230 nan 0.000 0.431 624 S N -0.445 115.313 115.700 0.096 0.000 2.564 624 S HA 0.555 5.026 4.470 0.000 0.000 0.274 624 S C -1.018 173.671 174.600 0.148 0.000 1.124 624 S CA -0.860 57.413 58.200 0.121 0.000 0.869 624 S CB 2.044 65.276 63.200 0.053 0.000 1.105 624 S HN 0.692 nan 8.310 nan 0.000 0.472 625 D N 0.291 120.751 120.400 0.100 0.000 2.737 625 D HA -0.134 4.506 4.640 0.000 0.000 0.243 625 D C -0.105 176.155 176.300 -0.066 0.000 1.109 625 D CA 0.842 54.864 54.000 0.036 0.000 0.702 625 D CB -0.896 39.939 40.800 0.058 0.000 1.068 625 D HN 0.708 nan 8.370 nan 0.000 0.432 626 R N 1.451 121.897 120.500 -0.091 0.000 2.446 626 R HA 0.087 4.427 4.340 0.000 0.000 0.314 626 R C -0.254 175.800 176.300 -0.410 0.000 1.003 626 R CA 0.486 56.346 56.100 -0.400 0.000 1.018 626 R CB 0.418 30.646 30.300 -0.121 0.000 0.945 626 R HN 0.080 nan 8.270 nan 0.000 0.419 627 K N 4.194 124.185 120.400 -0.682 0.000 2.371 627 K HA 0.302 4.622 4.320 0.000 0.000 0.251 627 K C -0.798 175.370 176.600 -0.720 0.000 0.934 627 K CA -0.951 54.894 56.287 -0.737 0.000 0.798 627 K CB 2.332 34.131 32.500 -1.168 0.000 1.204 627 K HN 0.389 nan 8.250 nan 0.000 0.427 628 K N 2.780 122.833 120.400 -0.578 0.000 2.426 628 K HA 0.434 4.754 4.320 0.000 0.000 0.254 628 K C -1.724 174.563 176.600 -0.523 0.000 0.936 628 K CA -0.551 55.303 56.287 -0.720 0.000 0.801 628 K CB 2.003 33.943 32.500 -0.933 0.000 1.139 628 K HN 0.466 nan 8.250 nan 0.000 0.424 629 V N 2.363 121.992 119.914 -0.474 0.000 3.102 629 V HA 0.599 4.719 4.120 0.000 0.000 0.312 629 V C -1.039 174.868 176.094 -0.312 0.000 1.135 629 V CA -0.421 61.647 62.300 -0.387 0.000 1.022 629 V CB 2.421 33.941 31.823 -0.506 0.000 1.056 629 V HN 0.971 nan 8.190 nan 0.000 0.436 630 T N 3.212 117.621 114.554 -0.242 0.000 2.823 630 T HA 0.756 5.106 4.350 0.000 0.000 0.279 630 T C -0.871 173.759 174.700 -0.117 0.000 0.998 630 T CA -0.559 61.442 62.100 -0.165 0.000 0.994 630 T CB 1.172 69.957 68.868 -0.138 0.000 0.960 630 T HN 0.556 nan 8.240 nan 0.000 0.448 631 L N 3.007 124.189 121.223 -0.070 0.000 2.492 631 L HA 0.639 4.979 4.340 0.000 0.000 0.258 631 L C 0.723 177.576 176.870 -0.029 0.000 1.028 631 L CA -0.457 54.362 54.840 -0.033 0.000 0.900 631 L CB 0.689 42.757 42.059 0.014 0.000 1.191 631 L HN 1.331 nan 8.230 nan 0.000 0.459 632 G N 1.226 110.005 108.800 -0.035 0.000 2.710 632 G HA2 -0.185 3.775 3.960 0.000 0.000 0.668 632 G HA3 -0.185 3.775 3.960 0.000 0.000 0.668 632 G C 0.136 175.017 174.900 -0.031 0.000 1.320 632 G CA -0.060 45.022 45.100 -0.030 0.000 0.860 632 G HN 0.398 nan 8.290 nan 0.000 0.538 633 T N -0.089 114.450 114.554 -0.026 0.000 2.959 633 T HA 0.282 4.632 4.350 0.000 0.000 0.254 633 T C 0.999 175.687 174.700 -0.019 0.000 1.003 633 T CA 0.819 62.905 62.100 -0.023 0.000 0.950 633 T CB 0.408 69.264 68.868 -0.020 0.000 1.090 633 T HN 0.639 nan 8.240 nan 0.000 0.503 634 Q N 1.862 121.651 119.800 -0.020 0.000 2.193 634 Q HA 0.338 4.678 4.340 0.000 0.000 0.246 634 Q C -2.627 173.360 176.000 -0.022 0.000 0.959 634 Q CA -2.689 53.103 55.803 -0.020 0.000 0.904 634 Q CB 0.763 29.488 28.738 -0.022 0.000 1.238 634 Q HN 0.091 nan 8.270 nan 0.000 0.469 635 P HA -0.102 nan 4.420 nan 0.000 0.261 635 P C -0.854 176.427 177.300 -0.031 0.000 1.173 635 P CA 0.476 63.563 63.100 -0.022 0.000 0.760 635 P CB 0.375 32.062 31.700 -0.022 0.000 0.783 636 T N 2.982 117.529 114.554 -0.012 0.000 2.771 636 T HA 0.339 4.689 4.350 0.000 0.000 0.281 636 T C 0.053 174.757 174.700 0.007 0.000 0.982 636 T CA -0.407 61.690 62.100 -0.005 0.000 0.978 636 T CB 0.878 69.758 68.868 0.020 0.000 0.930 636 T HN 0.077 nan 8.240 nan 0.000 0.447 637 V N 5.155 125.064 119.914 -0.008 0.000 2.435 637 V HA 0.461 4.581 4.120 0.000 0.000 0.290 637 V C -0.265 175.868 176.094 0.066 0.000 1.030 637 V CA -0.841 61.470 62.300 0.018 0.000 0.881 637 V CB 1.468 33.273 31.823 -0.029 0.000 0.983 637 V HN 0.708 nan 8.190 nan 0.000 0.445 638 L N 5.405 126.683 121.223 0.091 0.000 2.272 638 L HA 0.696 5.036 4.340 0.000 0.000 0.289 638 L C -0.100 176.849 176.870 0.132 0.000 1.032 638 L CA -0.401 54.511 54.840 0.120 0.000 0.810 638 L CB 1.307 43.437 42.059 0.118 0.000 1.205 638 L HN 0.504 nan 8.230 nan 0.000 0.422 639 R N 1.025 121.629 120.500 0.173 0.000 2.686 639 R HA 0.494 4.834 4.340 0.000 0.000 0.286 639 R C -0.674 175.762 176.300 0.226 0.000 0.969 639 R CA -0.419 55.782 56.100 0.168 0.000 0.898 639 R CB 2.089 32.462 30.300 0.121 0.000 1.183 639 R HN 0.554 nan 8.270 nan 0.000 0.456 640 T N 4.001 118.657 114.554 0.169 0.000 2.799 640 T HA 0.643 4.993 4.350 0.000 0.000 0.286 640 T C -0.844 173.978 174.700 0.204 0.000 0.973 640 T CA -0.389 61.790 62.100 0.132 0.000 1.035 640 T CB 0.087 68.972 68.868 0.028 0.000 0.932 640 T HN 0.390 nan 8.240 nan 0.000 0.469 641 F N 2.166 122.127 119.950 0.019 0.000 2.650 641 F HA 0.783 5.310 4.527 0.000 0.000 0.320 641 F C -0.761 175.037 175.800 -0.002 0.000 1.091 641 F CA -1.540 56.461 58.000 0.002 0.000 0.962 641 F CB 1.417 40.425 39.000 0.013 0.000 1.363 641 F HN 0.403 nan 8.300 nan 0.000 0.482 642 R N 1.616 122.151 120.500 0.058 0.000 2.460 642 R HA 0.615 4.956 4.340 0.000 0.000 0.303 642 R C -0.520 175.802 176.300 0.038 0.000 0.968 642 R CA -0.678 55.386 56.100 -0.060 0.000 0.889 642 R CB 1.917 32.218 30.300 0.000 0.000 1.123 642 R HN 0.985 nan 8.270 nan 0.000 0.455 643 S N 1.802 117.459 115.700 -0.071 0.000 2.776 643 S HA 0.193 4.663 4.470 0.000 0.000 0.306 643 S C 0.958 175.561 174.600 0.004 0.000 1.114 643 S CA -0.782 57.430 58.200 0.019 0.000 0.973 643 S CB 0.592 63.772 63.200 -0.033 0.000 1.250 643 S HN 0.493 nan 8.310 nan 0.000 0.549 644 L N 1.640 122.869 121.223 0.009 0.000 2.089 644 L HA -0.036 4.304 4.340 0.000 0.000 0.213 644 L C 2.233 179.100 176.870 -0.006 0.000 1.079 644 L CA 2.280 57.123 54.840 0.006 0.000 0.758 644 L CB -1.298 40.763 42.059 0.002 0.000 0.891 644 L HN 0.886 nan 8.230 nan 0.000 0.433 645 S N -1.616 114.071 115.700 -0.022 0.000 2.159 645 S HA -0.085 4.385 4.470 0.000 0.000 0.163 645 S C 1.446 176.028 174.600 -0.031 0.000 1.394 645 S CA 1.960 60.146 58.200 -0.023 0.000 2.434 645 S CB -0.208 62.974 63.200 -0.031 0.000 0.341 645 S HN 0.669 nan 8.310 nan 0.000 0.348 646 T N -3.125 111.395 114.554 -0.055 0.000 3.123 646 T HA 0.289 4.639 4.350 0.000 0.000 0.266 646 T C 0.104 174.734 174.700 -0.116 0.000 0.873 646 T CA 0.538 62.601 62.100 -0.061 0.000 0.854 646 T CB 0.306 69.150 68.868 -0.039 0.000 1.254 646 T HN 0.631 nan 8.240 nan 0.000 0.570 647 T N 0.792 115.245 114.554 -0.167 0.000 3.767 647 T HA 0.506 4.856 4.350 0.000 0.000 0.360 647 T C -2.072 172.435 174.700 -0.321 0.000 1.181 647 T CA -0.523 61.416 62.100 -0.268 0.000 1.110 647 T CB 0.900 69.617 68.868 -0.251 0.000 1.201 647 T HN 0.440 nan 8.240 nan 0.000 0.474 648 N N 1.551 119.931 118.700 -0.534 0.000 3.038 648 N HA 0.841 5.582 4.740 0.000 0.000 0.307 648 N C -1.613 173.686 175.510 -0.351 0.000 1.441 648 N CA -1.090 51.696 53.050 -0.440 0.000 0.772 648 N CB 2.293 40.302 38.487 -0.797 0.000 1.651 648 N HN 0.307 nan 8.380 nan 0.000 0.593 649 V N 1.343 121.256 119.914 -0.002 0.000 2.623 649 V HA 0.362 4.482 4.120 0.000 0.000 0.304 649 V C -1.346 174.957 176.094 0.349 0.000 1.054 649 V CA -0.645 61.763 62.300 0.181 0.000 0.882 649 V CB 1.475 33.378 31.823 0.132 0.000 1.002 649 V HN 0.516 nan 8.190 nan 0.000 0.424 650 F N 3.650 123.811 119.950 0.351 0.000 2.404 650 F HA 0.747 5.274 4.527 0.000 0.000 0.339 650 F C 0.472 176.315 175.800 0.072 0.000 1.105 650 F CA -0.262 57.846 58.000 0.180 0.000 1.087 650 F CB 1.302 40.307 39.000 0.009 0.000 1.143 650 F HN 0.567 nan 8.300 nan 0.000 0.491 651 A N 5.378 128.149 122.820 -0.082 0.000 2.291 651 A HA 0.560 4.880 4.320 0.000 0.000 0.311 651 A C -1.161 176.474 177.584 0.085 0.000 1.224 651 A CA -0.531 51.524 52.037 0.030 0.000 0.821 651 A CB 0.016 18.993 19.000 -0.038 0.000 1.172 651 A HN 0.821 nan 8.150 nan 0.000 0.494 652 C N 2.879 122.273 119.300 0.158 0.000 2.347 652 C HA 0.852 5.312 4.460 0.000 0.000 0.353 652 C C 0.906 175.891 174.990 -0.007 0.000 1.273 652 C CA 0.177 59.257 59.018 0.103 0.000 1.861 652 C CB -0.693 27.035 27.740 -0.020 0.000 2.420 652 C HN 1.123 nan 8.230 nan 0.000 0.542 653 S N 1.055 116.748 115.700 -0.013 0.000 2.654 653 S HA 0.259 4.729 4.470 0.000 0.000 0.267 653 S C 0.000 174.584 174.600 -0.026 0.000 1.151 653 S CA -0.280 57.900 58.200 -0.034 0.000 0.873 653 S CB 0.409 63.596 63.200 -0.022 0.000 1.181 653 S HN 0.606 nan 8.310 nan 0.000 0.489 654 D N 0.387 120.771 120.400 -0.027 0.000 2.354 654 D HA -0.089 4.551 4.640 0.000 0.000 0.216 654 D C 0.744 177.034 176.300 -0.017 0.000 0.970 654 D CA 1.020 55.007 54.000 -0.021 0.000 0.905 654 D CB -0.565 40.223 40.800 -0.019 0.000 0.903 654 D HN 0.756 nan 8.370 nan 0.000 0.508 655 R N -0.744 119.745 120.500 -0.019 0.000 2.625 655 R HA 0.488 4.829 4.340 0.000 0.000 0.286 655 R C -3.226 173.053 176.300 -0.036 0.000 1.406 655 R CA -1.823 54.264 56.100 -0.022 0.000 1.052 655 R CB 0.902 31.187 30.300 -0.025 0.000 1.203 655 R HN -0.214 nan 8.270 nan 0.000 0.502 656 P HA -0.019 nan 4.420 nan 0.000 0.264 656 P C -0.787 176.384 177.300 -0.215 0.000 1.179 656 P CA 0.442 63.482 63.100 -0.100 0.000 0.763 656 P CB 0.773 32.473 31.700 0.000 0.000 0.806 657 T N 1.546 115.863 114.554 -0.394 0.000 3.105 657 T HA 0.325 4.675 4.350 0.000 0.000 0.321 657 T C -0.892 173.541 174.700 -0.444 0.000 1.135 657 T CA -0.456 61.465 62.100 -0.298 0.000 1.053 657 T CB 1.073 69.877 68.868 -0.106 0.000 1.133 657 T HN -0.052 nan 8.240 nan 0.000 0.463 658 V N 4.380 124.118 119.914 -0.293 0.000 2.398 658 V HA 0.499 4.619 4.120 0.000 0.000 0.286 658 V C -0.391 175.642 176.094 -0.102 0.000 1.026 658 V CA -0.898 61.317 62.300 -0.142 0.000 0.868 658 V CB 1.343 33.189 31.823 0.037 0.000 0.982 658 V HN 0.699 nan 8.190 nan 0.000 0.443 659 I N 6.832 127.310 120.570 -0.153 0.000 2.321 659 I HA 0.498 4.668 4.170 0.000 0.000 0.291 659 I C -0.144 175.885 176.117 -0.147 0.000 0.998 659 I CA -0.329 60.702 61.300 -0.448 0.000 1.227 659 I CB 0.577 38.233 38.000 -0.574 0.000 1.368 659 I HN 0.802 nan 8.210 nan 0.000 0.466 660 Y N 2.982 123.026 120.300 -0.427 0.000 3.068 660 Y HA 0.787 5.337 4.550 0.000 0.000 0.302 660 Y C -0.437 175.193 175.900 -0.449 0.000 1.610 660 Y CA -1.347 56.601 58.100 -0.253 0.000 1.078 660 Y CB 1.363 39.754 38.460 -0.116 0.000 1.418 660 Y HN 0.357 nan 8.280 nan 0.000 0.525 661 S N -0.098 115.588 115.700 -0.024 0.000 2.689 661 S HA 0.365 4.835 4.470 0.000 0.000 0.274 661 S C -0.313 174.344 174.600 0.096 0.000 1.176 661 S CA -0.044 58.075 58.200 -0.135 0.000 1.014 661 S CB 1.551 64.674 63.200 -0.129 0.000 1.071 661 S HN 0.932 nan 8.310 nan 0.000 0.478 662 S N 4.275 120.011 115.700 0.060 0.000 2.310 662 S HA 0.152 4.622 4.470 0.000 0.000 0.205 662 S C 1.239 175.895 174.600 0.094 0.000 1.020 662 S CA 0.576 58.842 58.200 0.110 0.000 0.939 662 S CB -0.345 62.913 63.200 0.096 0.000 0.919 662 S HN 0.767 nan 8.310 nan 0.000 0.501 663 N N 0.395 119.135 118.700 0.068 0.000 1.896 663 N HA 0.145 4.885 4.740 0.000 0.000 0.244 663 N C 0.172 175.839 175.510 0.262 0.000 1.164 663 N CA 0.459 53.554 53.050 0.075 0.000 0.981 663 N CB -0.653 37.834 38.487 -0.001 0.000 1.319 663 N HN 0.501 nan 8.380 nan 0.000 0.437 664 H N -0.039 119.034 119.070 0.004 0.000 2.528 664 H HA 0.232 4.788 4.556 0.000 0.000 0.256 664 H C -0.765 174.574 175.328 0.018 0.000 1.204 664 H CA -0.476 55.587 56.048 0.025 0.000 0.955 664 H CB 0.312 30.094 29.762 0.034 0.000 1.817 664 H HN 0.261 nan 8.280 nan 0.000 0.579 665 K N 0.063 120.499 120.400 0.059 0.000 2.525 665 K HA 0.295 4.615 4.320 0.000 0.000 0.254 665 K C -1.145 175.328 176.600 -0.210 0.000 0.934 665 K CA -0.948 55.319 56.287 -0.034 0.000 0.802 665 K CB 1.420 33.919 32.500 -0.002 0.000 1.295 665 K HN -0.119 nan 8.250 nan 0.000 0.433 666 L N 1.056 122.070 121.223 -0.349 0.000 2.479 666 L HA 0.392 4.732 4.340 0.000 0.000 0.270 666 L C -0.193 176.423 176.870 -0.422 0.000 1.236 666 L CA -0.100 54.384 54.840 -0.593 0.000 0.823 666 L CB 0.415 42.021 42.059 -0.756 0.000 1.098 666 L HN 0.567 nan 8.230 nan 0.000 0.500 667 V N 1.434 120.937 119.914 -0.686 0.000 2.668 667 V HA 0.336 4.456 4.120 0.000 0.000 0.304 667 V C -0.991 174.729 176.094 -0.623 0.000 1.071 667 V CA -0.495 61.456 62.300 -0.580 0.000 0.894 667 V CB 1.721 32.947 31.823 -0.995 0.000 1.008 667 V HN 0.371 nan 8.190 nan 0.000 0.425 668 F N 2.066 121.794 119.950 -0.370 0.000 2.318 668 F HA 0.471 4.998 4.527 0.000 0.000 0.356 668 F C 1.019 176.744 175.800 -0.126 0.000 1.109 668 F CA -0.367 57.492 58.000 -0.236 0.000 1.234 668 F CB 1.108 39.994 39.000 -0.191 0.000 1.545 668 F HN 0.382 nan 8.300 nan 0.000 0.534 669 S N 1.818 117.542 115.700 0.040 0.000 2.580 669 S HA 0.097 4.567 4.470 0.000 0.000 0.274 669 S C 0.178 174.791 174.600 0.021 0.000 1.329 669 S CA -0.647 57.610 58.200 0.095 0.000 1.036 669 S CB 0.573 63.910 63.200 0.229 0.000 0.919 669 S HN 0.556 nan 8.310 nan 0.000 0.515 670 N N 1.893 120.599 118.700 0.010 0.000 2.455 670 N HA 0.217 4.957 4.740 0.000 0.000 0.280 670 N C -1.084 174.403 175.510 -0.039 0.000 1.055 670 N CA -0.284 52.751 53.050 -0.025 0.000 0.961 670 N CB 0.980 39.458 38.487 -0.014 0.000 1.121 670 N HN 0.245 nan 8.380 nan 0.000 0.476 671 V N 3.783 123.654 119.914 -0.072 0.000 2.432 671 V HA 0.156 4.276 4.120 0.000 0.000 0.275 671 V C 0.384 176.465 176.094 -0.022 0.000 1.043 671 V CA -0.835 61.434 62.300 -0.053 0.000 0.925 671 V CB 0.847 32.626 31.823 -0.074 0.000 0.985 671 V HN 0.600 nan 8.190 nan 0.000 0.466 672 N N 6.587 125.278 118.700 -0.016 0.000 2.895 672 N HA 0.379 5.119 4.740 0.000 0.000 0.277 672 N C -0.811 174.694 175.510 -0.009 0.000 1.185 672 N CA 0.226 53.267 53.050 -0.015 0.000 1.106 672 N CB 0.282 38.756 38.487 -0.023 0.000 1.422 672 N HN 0.533 nan 8.380 nan 0.000 0.521 673 L N 0.273 121.496 121.223 0.000 0.000 2.506 673 L HA 0.245 4.585 4.340 0.000 0.000 0.257 673 L C 1.376 178.249 176.870 0.005 0.000 0.964 673 L CA -0.683 54.160 54.840 0.006 0.000 0.836 673 L CB 2.598 44.672 42.059 0.024 0.000 1.384 673 L HN 0.081 nan 8.230 nan 0.000 0.410 674 K N 1.164 121.565 120.400 0.001 0.000 2.015 674 K HA -0.175 4.145 4.320 0.000 0.000 0.220 674 K C 0.163 176.763 176.600 0.001 0.000 1.055 674 K CA 2.091 58.378 56.287 -0.000 0.000 0.951 674 K CB 0.223 32.723 32.500 -0.000 0.000 0.725 674 K HN 0.692 nan 8.250 nan 0.000 0.449 675 E N -1.129 119.073 120.200 0.004 0.000 2.380 675 E HA 0.192 4.543 4.350 0.000 0.000 0.281 675 E C -1.637 174.966 176.600 0.006 0.000 0.999 675 E CA -0.767 55.635 56.400 0.003 0.000 0.800 675 E CB 1.552 31.247 29.700 -0.008 0.000 1.228 675 E HN -0.081 nan 8.360 nan 0.000 0.436 676 V N 3.398 123.323 119.914 0.019 0.000 2.409 676 V HA 0.276 4.396 4.120 0.000 0.000 0.290 676 V C 0.639 176.691 176.094 -0.071 0.000 1.017 676 V CA -0.738 61.563 62.300 0.002 0.000 0.841 676 V CB 1.233 33.127 31.823 0.117 0.000 1.003 676 V HN 0.666 nan 8.190 nan 0.000 0.426 677 N N 3.013 121.624 118.700 -0.149 0.000 2.336 677 N HA 0.093 4.833 4.740 0.000 0.000 0.177 677 N C -0.481 174.573 175.510 -0.760 0.000 1.018 677 N CA 1.122 53.946 53.050 -0.377 0.000 0.878 677 N CB 0.433 38.772 38.487 -0.247 0.000 0.997 677 N HN 0.624 nan 8.380 nan 0.000 0.433 678 Y N -0.307 119.914 120.300 -0.132 0.000 2.534 678 Y HA 0.441 4.991 4.550 0.000 0.000 0.345 678 Y C -0.258 175.465 175.900 -0.295 0.000 1.031 678 Y CA -1.334 56.645 58.100 -0.202 0.000 1.022 678 Y CB 1.702 40.020 38.460 -0.237 0.000 1.292 678 Y HN -0.118 nan 8.280 nan 0.000 0.459 679 M N 2.257 121.737 119.600 -0.199 0.000 2.682 679 M HA 0.845 5.325 4.480 0.000 0.000 0.272 679 M C -1.688 174.424 176.300 -0.314 0.000 1.232 679 M CA -1.095 53.985 55.300 -0.368 0.000 0.849 679 M CB 1.581 33.744 32.600 -0.728 0.000 1.695 679 M HN 0.801 nan 8.290 nan 0.000 0.481 680 C N -1.164 117.944 119.300 -0.319 0.000 3.311 680 C HA 1.009 5.469 4.460 0.000 0.000 0.325 680 C C -3.020 171.838 174.990 -0.219 0.000 1.352 680 C CA -1.302 57.580 59.018 -0.227 0.000 1.308 680 C CB 1.529 29.133 27.740 -0.226 0.000 1.619 680 C HN 0.876 nan 8.230 nan 0.000 0.469 681 P HA 0.556 nan 4.420 nan 0.000 0.276 681 P C -1.075 176.099 177.300 -0.210 0.000 1.252 681 P CA -0.262 62.765 63.100 -0.123 0.000 0.802 681 P CB 0.564 32.242 31.700 -0.037 0.000 1.035 682 L N 2.102 123.215 121.223 -0.183 0.000 2.595 682 L HA 0.399 4.740 4.340 0.000 0.000 0.259 682 L C -1.206 175.617 176.870 -0.078 0.000 1.033 682 L CA -0.374 54.359 54.840 -0.178 0.000 0.901 682 L CB 0.511 42.488 42.059 -0.137 0.000 1.151 682 L HN 0.112 nan 8.230 nan 0.000 0.453 683 N N 2.261 120.909 118.700 -0.086 0.000 2.558 683 N HA 0.592 5.332 4.740 0.000 0.000 0.233 683 N C -0.969 174.652 175.510 0.185 0.000 1.038 683 N CA 0.179 53.270 53.050 0.067 0.000 0.934 683 N CB 0.741 39.280 38.487 0.088 0.000 1.175 683 N HN 0.588 nan 8.380 nan 0.000 0.512 684 S N 1.343 117.145 115.700 0.170 0.000 2.632 684 S HA 0.405 4.876 4.470 0.000 0.000 0.289 684 S C 0.311 174.985 174.600 0.123 0.000 1.115 684 S CA -0.826 57.482 58.200 0.179 0.000 0.889 684 S CB 1.461 64.792 63.200 0.217 0.000 1.116 684 S HN 0.276 nan 8.310 nan 0.000 0.486 685 D N 1.414 121.861 120.400 0.079 0.000 2.218 685 D HA -0.010 4.630 4.640 0.000 0.000 0.204 685 D C 1.927 178.206 176.300 -0.035 0.000 0.976 685 D CA 1.616 55.631 54.000 0.025 0.000 0.853 685 D CB -0.668 40.139 40.800 0.012 0.000 0.939 685 D HN 0.795 nan 8.370 nan 0.000 0.481 686 G N -0.582 108.187 108.800 -0.052 0.000 2.408 686 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 686 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 686 G C -0.064 174.459 174.900 -0.630 0.000 1.150 686 G CA 0.608 45.505 45.100 -0.339 0.000 0.776 686 G HN 0.241 nan 8.290 nan 0.000 0.542 687 Y N -1.762 118.577 120.300 0.065 0.000 2.274 687 Y HA 0.376 4.926 4.550 0.000 0.000 0.323 687 Y C -2.097 173.817 175.900 0.023 0.000 1.171 687 Y CA -2.358 55.780 58.100 0.063 0.000 1.163 687 Y CB 1.171 39.660 38.460 0.050 0.000 1.183 687 Y HN -0.139 nan 8.280 nan 0.000 0.424 688 P HA -0.190 nan 4.420 nan 0.000 0.216 688 P C -0.509 176.834 177.300 0.072 0.000 1.167 688 P CA 2.326 65.479 63.100 0.089 0.000 0.914 688 P CB 0.312 32.053 31.700 0.067 0.000 0.793 689 D N -3.227 117.204 120.400 0.051 0.000 2.591 689 D HA 0.373 5.013 4.640 0.000 0.000 0.222 689 D C -0.553 175.753 176.300 0.009 0.000 1.360 689 D CA -0.298 53.723 54.000 0.035 0.000 0.967 689 D CB 1.703 42.531 40.800 0.046 0.000 1.456 689 D HN -0.112 nan 8.370 nan 0.000 0.588 690 S N 0.640 116.321 115.700 -0.031 0.000 3.629 690 S HA 0.784 5.254 4.470 0.000 0.000 0.319 690 S C -1.579 172.935 174.600 -0.144 0.000 1.149 690 S CA -0.405 57.734 58.200 -0.101 0.000 1.099 690 S CB 1.100 64.219 63.200 -0.136 0.000 1.433 690 S HN 0.435 nan 8.310 nan 0.000 0.736 691 L N 0.121 121.212 121.223 -0.220 0.000 2.710 691 L HA 0.764 5.104 4.340 0.000 0.000 0.260 691 L C -1.366 175.328 176.870 -0.294 0.000 0.993 691 L CA -0.460 54.211 54.840 -0.281 0.000 0.877 691 L CB 1.646 43.475 42.059 -0.383 0.000 1.461 691 L HN 0.698 nan 8.230 nan 0.000 0.413 692 A N 2.044 124.679 122.820 -0.308 0.000 2.323 692 A HA 0.819 5.139 4.320 0.000 0.000 0.305 692 A C -1.540 175.858 177.584 -0.310 0.000 1.275 692 A CA -0.377 51.496 52.037 -0.273 0.000 0.804 692 A CB 0.369 19.238 19.000 -0.220 0.000 1.152 692 A HN 0.384 nan 8.150 nan 0.000 0.487 693 L N 1.970 123.021 121.223 -0.286 0.000 2.282 693 L HA 0.749 5.089 4.340 0.000 0.000 0.288 693 L C 0.503 177.270 176.870 -0.172 0.000 1.033 693 L CA -0.658 54.009 54.840 -0.289 0.000 0.807 693 L CB 0.624 42.514 42.059 -0.282 0.000 1.209 693 L HN 0.730 nan 8.230 nan 0.000 0.423 694 A N 3.875 126.615 122.820 -0.134 0.000 2.304 694 A HA 0.751 5.071 4.320 0.000 0.000 0.323 694 A C 0.190 177.760 177.584 -0.022 0.000 1.195 694 A CA -0.620 51.381 52.037 -0.060 0.000 0.826 694 A CB 0.762 19.739 19.000 -0.038 0.000 1.184 694 A HN 0.762 nan 8.150 nan 0.000 0.496 695 N N 1.461 120.156 118.700 -0.009 0.000 2.718 695 N HA 0.144 4.884 4.740 0.000 0.000 0.298 695 N C 0.310 175.841 175.510 0.034 0.000 1.369 695 N CA -0.227 52.825 53.050 0.003 0.000 0.839 695 N CB -0.050 38.438 38.487 0.000 0.000 1.108 695 N HN 0.637 nan 8.380 nan 0.000 0.489 696 N N -0.544 118.176 118.700 0.034 0.000 2.402 696 N HA -0.002 4.738 4.740 0.000 0.000 0.174 696 N C 0.483 176.028 175.510 0.058 0.000 1.027 696 N CA 0.601 53.681 53.050 0.050 0.000 0.891 696 N CB 0.179 38.690 38.487 0.040 0.000 1.016 696 N HN 0.455 nan 8.380 nan 0.000 0.439 697 S N -2.066 113.662 115.700 0.047 0.000 3.082 697 S HA 0.340 4.810 4.470 0.000 0.000 0.253 697 S C -0.264 174.363 174.600 0.044 0.000 0.961 697 S CA -0.567 57.665 58.200 0.054 0.000 1.129 697 S CB 0.081 63.309 63.200 0.047 0.000 1.083 697 S HN -0.095 nan 8.310 nan 0.000 0.605 698 T N 2.158 116.731 114.554 0.031 0.000 2.956 698 T HA 0.578 4.928 4.350 0.000 0.000 0.312 698 T C -1.536 173.164 174.700 0.000 0.000 1.151 698 T CA -0.543 61.568 62.100 0.018 0.000 1.024 698 T CB 2.093 70.966 68.868 0.008 0.000 1.140 698 T HN 0.395 nan 8.240 nan 0.000 0.473 699 L N 2.386 123.606 121.223 -0.005 0.000 2.333 699 L HA 0.797 5.137 4.340 0.000 0.000 0.280 699 L C -0.872 175.967 176.870 -0.052 0.000 1.004 699 L CA -0.102 54.718 54.840 -0.034 0.000 0.820 699 L CB 1.491 43.540 42.059 -0.017 0.000 1.247 699 L HN 0.666 nan 8.230 nan 0.000 0.416 700 T N 4.952 119.453 114.554 -0.089 0.000 2.900 700 T HA 0.660 5.010 4.350 0.000 0.000 0.295 700 T C -0.945 173.654 174.700 -0.167 0.000 1.044 700 T CA -0.367 61.671 62.100 -0.103 0.000 0.995 700 T CB 1.858 70.678 68.868 -0.081 0.000 1.072 700 T HN 0.298 nan 8.240 nan 0.000 0.473 701 I N 1.455 121.905 120.570 -0.201 0.000 2.608 701 I HA 0.824 4.994 4.170 0.000 0.000 0.295 701 I C 0.555 176.515 176.117 -0.262 0.000 1.049 701 I CA 0.050 61.161 61.300 -0.315 0.000 1.063 701 I CB 2.099 39.752 38.000 -0.579 0.000 1.248 701 I HN 0.918 nan 8.210 nan 0.000 0.424 702 G N 2.286 110.910 108.800 -0.292 0.000 2.428 702 G HA2 0.658 4.618 3.960 0.000 0.000 0.304 702 G HA3 0.658 4.618 3.960 0.000 0.000 0.304 702 G C -1.343 173.391 174.900 -0.278 0.000 1.303 702 G CA -0.183 44.742 45.100 -0.292 0.000 0.825 702 G HN 0.644 nan 8.290 nan 0.000 0.484 703 T N -1.918 112.516 114.554 -0.199 0.000 2.887 703 T HA 0.766 5.116 4.350 0.000 0.000 0.292 703 T C -0.095 174.603 174.700 -0.002 0.000 1.087 703 T CA -0.736 61.301 62.100 -0.105 0.000 1.009 703 T CB 1.710 70.519 68.868 -0.097 0.000 1.203 703 T HN 0.554 nan 8.240 nan 0.000 0.518 704 I N 1.234 121.815 120.570 0.019 0.000 2.713 704 I HA 0.307 4.477 4.170 0.000 0.000 0.300 704 I C 0.555 176.717 176.117 0.076 0.000 1.009 704 I CA -0.604 60.724 61.300 0.047 0.000 1.305 704 I CB 0.952 38.992 38.000 0.066 0.000 1.430 704 I HN 0.734 nan 8.210 nan 0.000 0.546 705 D N 2.200 122.647 120.400 0.078 0.000 1.976 705 D HA 0.069 4.710 4.640 0.000 0.000 0.285 705 D C 0.266 176.590 176.300 0.041 0.000 1.092 705 D CA 0.300 54.354 54.000 0.090 0.000 0.993 705 D CB 0.249 41.122 40.800 0.120 0.000 1.167 705 D HN 0.536 nan 8.370 nan 0.000 0.454 706 E N -0.572 119.636 120.200 0.014 0.000 3.232 706 E HA 0.435 4.785 4.350 0.000 0.000 0.248 706 E C -0.035 176.524 176.600 -0.069 0.000 1.048 706 E CA -0.770 55.622 56.400 -0.014 0.000 1.204 706 E CB 0.235 29.929 29.700 -0.009 0.000 1.535 706 E HN 0.083 nan 8.360 nan 0.000 0.567 707 I N 0.000 120.507 120.570 -0.105 0.000 2.984 707 I HA 0.000 4.170 4.170 0.000 0.000 0.288 707 I CA 0.000 61.171 61.300 -0.216 0.000 1.566 707 I CB 0.000 37.892 38.000 -0.179 0.000 1.214 707 I HN 0.000 nan 8.210 nan 0.000 0.494