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 1zm9_1_B DATA FIRST_RESID 399 DATA SEQUENCE EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG 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 399 E HA 0.000 nan 4.350 nan 0.000 0.291 399 E C 0.000 176.307 176.600 -0.489 0.000 1.382 399 E CA 0.000 56.192 56.400 -0.346 0.000 0.976 399 E CB 0.000 29.613 29.700 -0.144 0.000 0.812 400 F N 0.962 120.871 119.950 -0.067 0.000 2.653 400 F HA 0.294 4.822 4.527 0.000 0.000 0.304 400 F C 1.649 177.439 175.800 -0.017 0.000 1.092 400 F CA -0.148 57.798 58.000 -0.090 0.000 1.279 400 F CB 0.777 39.660 39.000 -0.195 0.000 1.044 400 F HN 0.584 nan 8.300 nan 0.000 0.564 401 L N 0.035 121.350 121.223 0.153 0.000 2.645 401 L HA 0.308 4.648 4.340 0.000 0.000 0.235 401 L C 1.363 178.413 176.870 0.299 0.000 1.150 401 L CA 0.155 55.157 54.840 0.269 0.000 0.911 401 L CB -1.191 40.981 42.059 0.188 0.000 1.077 401 L HN 0.295 nan 8.230 nan 0.000 0.438 402 G N 1.430 110.321 108.800 0.152 0.000 2.749 402 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 402 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 402 G C -0.799 174.148 174.900 0.077 0.000 1.364 402 G CA -0.019 45.128 45.100 0.079 0.000 0.888 402 G HN 0.486 nan 8.290 nan 0.000 0.566 403 D N -1.322 119.102 120.400 0.040 0.000 2.419 403 D HA 0.708 5.348 4.640 0.000 0.000 0.234 403 D C 0.685 177.008 176.300 0.039 0.000 1.014 403 D CA 0.073 54.098 54.000 0.041 0.000 0.919 403 D CB 1.366 42.176 40.800 0.018 0.000 1.366 403 D HN 1.993 nan 8.370 nan 0.000 0.490 404 G N -1.052 107.777 108.800 0.047 0.000 2.332 404 G HA2 0.517 4.477 3.960 0.000 0.000 0.216 404 G HA3 0.517 4.477 3.960 0.000 0.000 0.216 404 G C 0.386 175.319 174.900 0.054 0.000 1.041 404 G CA 0.369 45.494 45.100 0.041 0.000 0.836 404 G HN 1.567 nan 8.290 nan 0.000 0.530 405 G N -0.191 108.643 108.800 0.056 0.000 2.712 405 G HA2 0.311 4.271 3.960 0.000 0.000 0.686 405 G HA3 0.311 4.271 3.960 0.000 0.000 0.686 405 G C -0.423 174.518 174.900 0.069 0.000 1.181 405 G CA -0.052 45.078 45.100 0.050 0.000 0.762 405 G HN 0.863 nan 8.290 nan 0.000 0.641 406 D N -0.311 120.114 120.400 0.042 0.000 2.658 406 D HA 0.268 4.909 4.640 0.000 0.000 0.230 406 D C 0.855 177.173 176.300 0.029 0.000 1.118 406 D CA 0.405 54.422 54.000 0.029 0.000 0.848 406 D CB 0.912 41.692 40.800 -0.034 0.000 1.160 406 D HN 0.452 nan 8.370 nan 0.000 0.497 407 V N 2.613 122.578 119.914 0.084 0.000 2.465 407 V HA 0.491 4.611 4.120 0.000 0.000 0.279 407 V C 0.346 176.365 176.094 -0.125 0.000 1.045 407 V CA -0.256 62.060 62.300 0.027 0.000 0.938 407 V CB 1.173 33.042 31.823 0.077 0.000 0.986 407 V HN 0.784 nan 8.190 nan 0.000 0.467 408 S N 4.114 119.628 115.700 -0.311 0.000 2.651 408 S HA 0.809 5.279 4.470 0.000 0.000 0.279 408 S C -1.244 173.006 174.600 -0.582 0.000 1.148 408 S CA -0.760 57.208 58.200 -0.387 0.000 0.837 408 S CB 1.777 64.876 63.200 -0.169 0.000 1.138 408 S HN 0.237 nan 8.310 nan 0.000 0.478 409 F N 1.306 121.296 119.950 0.066 0.000 2.426 409 F HA 0.752 5.280 4.527 0.000 0.000 0.348 409 F C 0.675 176.507 175.800 0.054 0.000 1.124 409 F CA -0.375 57.660 58.000 0.059 0.000 1.008 409 F CB 2.013 41.049 39.000 0.060 0.000 1.139 409 F HN 0.726 nan 8.300 nan 0.000 0.452 410 S N 1.088 116.909 115.700 0.202 0.000 2.638 410 S HA 0.317 4.788 4.470 0.000 0.000 0.302 410 S C 0.800 175.477 174.600 0.129 0.000 1.096 410 S CA -0.275 58.006 58.200 0.135 0.000 0.953 410 S CB 1.833 65.085 63.200 0.086 0.000 1.107 410 S HN 0.721 nan 8.310 nan 0.000 0.503 411 T N 1.010 115.622 114.554 0.097 0.000 2.995 411 T HA 0.015 4.365 4.350 0.000 0.000 0.269 411 T C 1.757 176.500 174.700 0.072 0.000 1.091 411 T CA 1.351 63.498 62.100 0.078 0.000 1.128 411 T CB -0.314 68.591 68.868 0.061 0.000 0.891 411 T HN 0.594 nan 8.240 nan 0.000 0.492 412 R N 0.143 120.686 120.500 0.072 0.000 2.189 412 R HA 0.289 4.630 4.340 0.000 0.000 0.218 412 R C 0.869 177.215 176.300 0.077 0.000 1.074 412 R CA 0.985 57.124 56.100 0.065 0.000 0.991 412 R CB -0.100 30.234 30.300 0.056 0.000 0.883 412 R HN 0.477 nan 8.270 nan 0.000 0.457 413 G N -2.111 106.747 108.800 0.097 0.000 2.339 413 G HA2 -0.073 3.887 3.960 0.000 0.000 0.381 413 G HA3 -0.073 3.887 3.960 0.000 0.000 0.381 413 G C -1.258 173.720 174.900 0.131 0.000 1.400 413 G CA -0.603 44.567 45.100 0.117 0.000 1.002 413 G HN -0.007 nan 8.290 nan 0.000 0.633 414 T N 2.580 117.231 114.554 0.160 0.000 2.752 414 T HA 0.395 4.745 4.350 0.000 0.000 0.295 414 T C 0.312 175.066 174.700 0.089 0.000 0.923 414 T CA -0.190 61.981 62.100 0.118 0.000 1.112 414 T CB 1.088 70.048 68.868 0.154 0.000 0.884 414 T HN 0.482 nan 8.240 nan 0.000 0.525 415 Q N 3.423 123.232 119.800 0.014 0.000 2.289 415 Q HA 0.099 4.439 4.340 0.000 0.000 0.273 415 Q C 0.494 176.536 176.000 0.069 0.000 1.029 415 Q CA 0.158 55.980 55.803 0.032 0.000 0.896 415 Q CB 0.163 28.897 28.738 -0.006 0.000 1.182 415 Q HN 0.622 nan 8.270 nan 0.000 0.385 416 N N 2.116 120.881 118.700 0.109 0.000 2.771 416 N HA -0.184 4.556 4.740 0.000 0.000 0.249 416 N C -1.465 174.217 175.510 0.287 0.000 1.069 416 N CA 0.614 53.750 53.050 0.143 0.000 0.688 416 N CB -0.748 37.805 38.487 0.111 0.000 0.928 416 N HN 0.749 nan 8.380 nan 0.000 0.551 417 W N 1.727 123.034 121.300 0.012 0.000 2.362 417 W HA 0.158 4.818 4.660 0.000 0.000 0.286 417 W C -0.185 176.357 176.519 0.038 0.000 1.036 417 W CA -0.187 57.175 57.345 0.027 0.000 1.236 417 W CB 0.441 29.922 29.460 0.036 0.000 1.142 417 W HN 0.115 nan 8.180 nan 0.000 0.317 418 T N -0.971 113.468 114.554 -0.191 0.000 2.824 418 T HA 0.239 4.589 4.350 0.000 0.000 0.277 418 T C 0.985 175.490 174.700 -0.325 0.000 0.975 418 T CA -0.517 61.478 62.100 -0.176 0.000 0.966 418 T CB 2.049 70.846 68.868 -0.118 0.000 1.054 418 T HN 0.064 nan 8.240 nan 0.000 0.533 419 V N 1.286 121.090 119.914 -0.183 0.000 2.343 419 V HA -0.122 3.998 4.120 0.000 0.000 0.247 419 V C 2.723 178.688 176.094 -0.216 0.000 1.051 419 V CA 2.010 64.205 62.300 -0.176 0.000 1.036 419 V CB -1.086 30.688 31.823 -0.083 0.000 0.654 419 V HN 0.856 nan 8.190 nan 0.000 0.451 420 E N 0.088 120.182 120.200 -0.176 0.000 2.058 420 E HA -0.251 4.099 4.350 0.000 0.000 0.194 420 E C 2.279 178.747 176.600 -0.220 0.000 0.997 420 E CA 1.609 57.917 56.400 -0.154 0.000 0.801 420 E CB -0.427 29.207 29.700 -0.109 0.000 0.746 420 E HN 0.493 nan 8.360 nan 0.000 0.450 421 R N 0.461 120.766 120.500 -0.325 0.000 2.091 421 R HA -0.109 4.231 4.340 0.000 0.000 0.238 421 R C 2.356 178.318 176.300 -0.563 0.000 1.136 421 R CA 1.138 56.985 56.100 -0.422 0.000 0.959 421 R CB -0.455 29.530 30.300 -0.524 0.000 0.856 421 R HN 0.255 nan 8.270 nan 0.000 0.437 422 L N 0.990 121.747 121.223 -0.777 0.000 1.978 422 L HA -0.267 4.073 4.340 0.000 0.000 0.218 422 L C 2.197 178.966 176.870 -0.168 0.000 1.075 422 L CA 1.897 56.419 54.840 -0.530 0.000 0.767 422 L CB -0.526 41.338 42.059 -0.326 0.000 0.890 422 L HN 0.399 nan 8.230 nan 0.000 0.434 423 L N -0.471 120.666 121.223 -0.144 0.000 2.043 423 L HA -0.325 4.015 4.340 0.000 0.000 0.212 423 L C 2.735 179.604 176.870 -0.001 0.000 1.075 423 L CA 2.024 56.839 54.840 -0.041 0.000 0.752 423 L CB -0.773 41.253 42.059 -0.056 0.000 0.891 423 L HN 0.527 nan 8.230 nan 0.000 0.432 424 Q N 0.208 119.974 119.800 -0.058 0.000 2.050 424 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 424 Q C 2.321 178.320 176.000 -0.002 0.000 0.980 424 Q CA 1.837 57.622 55.803 -0.031 0.000 0.840 424 Q CB -0.099 28.607 28.738 -0.054 0.000 0.898 424 Q HN 0.481 nan 8.270 nan 0.000 0.424 425 A N 0.393 123.213 122.820 -0.001 0.000 1.883 425 A HA -0.285 4.035 4.320 0.000 0.000 0.217 425 A C 1.866 179.461 177.584 0.019 0.000 1.186 425 A CA 2.012 54.088 52.037 0.065 0.000 0.624 425 A CB -1.199 17.921 19.000 0.200 0.000 0.822 425 A HN 0.744 nan 8.150 nan 0.000 0.444 426 H N -0.372 118.669 119.070 -0.049 0.000 2.353 426 H HA -0.117 4.439 4.556 0.000 0.000 0.300 426 H C 2.208 177.507 175.328 -0.048 0.000 1.090 426 H CA 2.066 58.068 56.048 -0.077 0.000 1.327 426 H CB -0.181 29.590 29.762 0.014 0.000 1.383 426 H HN 0.465 nan 8.280 nan 0.000 0.508 427 R N 0.218 120.681 120.500 -0.062 0.000 2.081 427 R HA -0.151 4.189 4.340 0.000 0.000 0.235 427 R C 2.128 178.373 176.300 -0.091 0.000 1.131 427 R CA 2.017 58.066 56.100 -0.084 0.000 0.960 427 R CB -0.089 30.216 30.300 0.008 0.000 0.856 427 R HN 0.543 nan 8.270 nan 0.000 0.436 428 Q N 0.048 119.819 119.800 -0.048 0.000 2.297 428 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 428 Q C 2.152 178.171 176.000 0.032 0.000 0.962 428 Q CA 0.817 56.623 55.803 0.004 0.000 0.879 428 Q CB 0.149 28.907 28.738 0.033 0.000 0.947 428 Q HN 0.396 nan 8.270 nan 0.000 0.462 429 L N 0.424 121.596 121.223 -0.084 0.000 2.109 429 L HA -0.142 4.198 4.340 0.000 0.000 0.207 429 L C 2.109 178.963 176.870 -0.026 0.000 1.086 429 L CA 1.019 55.779 54.840 -0.134 0.000 0.760 429 L CB -0.090 41.626 42.059 -0.572 0.000 0.910 429 L HN 0.212 nan 8.230 nan 0.000 0.437 430 E N 0.030 120.149 120.200 -0.135 0.000 2.106 430 E HA -0.232 4.118 4.350 0.000 0.000 0.192 430 E C 1.865 178.459 176.600 -0.009 0.000 0.984 430 E CA 1.085 57.442 56.400 -0.073 0.000 0.806 430 E CB -0.027 29.585 29.700 -0.146 0.000 0.750 430 E HN 0.547 nan 8.360 nan 0.000 0.458 431 E N 0.338 120.538 120.200 -0.001 0.000 2.333 431 E HA -0.119 4.231 4.350 0.000 0.000 0.198 431 E C 1.444 178.075 176.600 0.052 0.000 1.007 431 E CA 0.460 56.873 56.400 0.021 0.000 0.845 431 E CB 0.114 29.826 29.700 0.020 0.000 0.766 431 E HN 0.069 nan 8.360 nan 0.000 0.507 432 R N -0.263 120.301 120.500 0.107 0.000 2.427 432 R HA 0.127 4.467 4.340 0.000 0.000 0.262 432 R C 0.650 176.971 176.300 0.035 0.000 0.943 432 R CA 0.513 56.695 56.100 0.137 0.000 1.081 432 R CB 0.960 31.457 30.300 0.328 0.000 1.166 432 R HN 0.193 nan 8.270 nan 0.000 0.534 433 G N 1.361 110.161 108.800 -0.000 0.000 2.248 433 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 433 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 433 G C -0.580 174.196 174.900 -0.207 0.000 1.085 433 G CA -0.131 44.910 45.100 -0.099 0.000 0.845 433 G HN 0.296 nan 8.290 nan 0.000 0.494 434 Y N -1.892 118.381 120.300 -0.046 0.000 2.549 434 Y HA 0.751 5.302 4.550 0.000 0.000 0.339 434 Y C 0.394 176.324 175.900 0.051 0.000 1.053 434 Y CA -0.739 57.344 58.100 -0.029 0.000 1.105 434 Y CB 2.472 40.859 38.460 -0.122 0.000 1.258 434 Y HN 0.445 nan 8.280 nan 0.000 0.478 435 V N 2.825 122.925 119.914 0.309 0.000 2.925 435 V HA 0.488 4.608 4.120 0.000 0.000 0.311 435 V C -1.610 174.682 176.094 0.329 0.000 1.104 435 V CA -1.028 61.435 62.300 0.271 0.000 0.954 435 V CB 1.784 33.649 31.823 0.069 0.000 1.022 435 V HN 0.582 nan 8.190 nan 0.000 0.427 436 F N 5.934 125.918 119.950 0.057 0.000 2.427 436 F HA 0.526 5.054 4.527 0.000 0.000 0.352 436 F C 0.696 176.347 175.800 -0.247 0.000 1.100 436 F CA 0.510 58.250 58.000 -0.434 0.000 1.191 436 F CB 1.656 40.414 39.000 -0.403 0.000 1.128 436 F HN 0.385 nan 8.300 nan 0.000 0.533 437 V N 2.507 121.933 119.914 -0.813 0.000 3.502 437 V HA 0.738 4.858 4.120 0.000 0.000 0.288 437 V C 0.573 176.227 176.094 -0.733 0.000 1.461 437 V CA 0.378 62.318 62.300 -0.600 0.000 1.029 437 V CB -0.322 31.380 31.823 -0.202 0.000 0.843 437 V HN 1.228 nan 8.190 nan 0.000 0.438 438 G N -0.957 107.088 108.800 -1.259 0.000 2.320 438 G HA2 0.407 4.367 3.960 0.000 0.000 0.297 438 G HA3 0.407 4.367 3.960 0.000 0.000 0.297 438 G C -2.050 172.640 174.900 -0.350 0.000 1.344 438 G CA -0.748 43.931 45.100 -0.701 0.000 0.851 438 G HN 0.061 nan 8.290 nan 0.000 0.567 439 Y N -0.334 119.985 120.300 0.032 0.000 2.419 439 Y HA 0.710 5.260 4.550 0.000 0.000 0.328 439 Y C 0.322 176.292 175.900 0.117 0.000 1.162 439 Y CA -0.218 57.981 58.100 0.165 0.000 1.174 439 Y CB 2.273 40.844 38.460 0.185 0.000 1.228 439 Y HN 0.773 nan 8.280 nan 0.000 0.473 440 H N 0.589 119.783 119.070 0.207 0.000 3.013 440 H HA 0.534 5.090 4.556 0.000 0.000 0.326 440 H C -0.429 174.937 175.328 0.064 0.000 0.973 440 H CA -0.592 55.481 56.048 0.043 0.000 1.369 440 H CB 0.731 30.501 29.762 0.013 0.000 1.598 440 H HN 0.843 nan 8.280 nan 0.000 0.518 441 G N 2.607 111.185 108.800 -0.370 0.000 2.425 441 G HA2 0.516 4.477 3.960 0.000 0.000 0.302 441 G HA3 0.516 4.477 3.960 0.000 0.000 0.302 441 G C -0.711 173.960 174.900 -0.382 0.000 1.159 441 G CA 0.108 45.076 45.100 -0.220 0.000 0.865 441 G HN 0.726 nan 8.290 nan 0.000 0.515 442 T N -0.886 113.589 114.554 -0.132 0.000 2.632 442 T HA 0.421 4.771 4.350 0.000 0.000 0.290 442 T C -1.374 173.351 174.700 0.041 0.000 1.899 442 T CA -0.645 61.441 62.100 -0.024 0.000 0.946 442 T CB -0.057 68.813 68.868 0.004 0.000 2.024 442 T HN 0.925 nan 8.240 nan 0.000 0.471 443 F N 2.012 121.957 119.950 -0.009 0.000 2.382 443 F HA 0.599 5.127 4.527 0.000 0.000 0.331 443 F C 1.720 177.495 175.800 -0.042 0.000 1.121 443 F CA -1.151 56.836 58.000 -0.021 0.000 1.183 443 F CB -0.159 38.843 39.000 0.004 0.000 1.207 443 F HN 0.506 nan 8.300 nan 0.000 0.555 444 L N -0.050 121.268 121.223 0.159 0.000 2.010 444 L HA -0.245 4.095 4.340 0.000 0.000 0.219 444 L C 2.350 179.260 176.870 0.067 0.000 1.077 444 L CA 1.956 56.847 54.840 0.085 0.000 0.773 444 L CB -0.684 41.479 42.059 0.172 0.000 0.892 444 L HN 0.688 nan 8.230 nan 0.000 0.436 445 E N 0.217 120.543 120.200 0.211 0.000 2.049 445 E HA -0.214 4.136 4.350 0.000 0.000 0.198 445 E C 2.235 178.776 176.600 -0.098 0.000 1.007 445 E CA 1.631 58.128 56.400 0.161 0.000 0.809 445 E CB -0.514 29.405 29.700 0.366 0.000 0.749 445 E HN 0.477 nan 8.360 nan 0.000 0.450 446 A N 1.051 123.519 122.820 -0.586 0.000 1.865 446 A HA -0.190 4.130 4.320 0.000 0.000 0.217 446 A C 2.426 179.788 177.584 -0.369 0.000 1.191 446 A CA 2.599 54.212 52.037 -0.706 0.000 0.623 446 A CB -1.205 16.965 19.000 -1.382 0.000 0.826 446 A HN 0.300 nan 8.150 nan 0.000 0.444 447 A N -0.764 121.800 122.820 -0.426 0.000 1.896 447 A HA -0.351 3.969 4.320 0.000 0.000 0.220 447 A C 2.173 179.530 177.584 -0.377 0.000 1.206 447 A CA 2.699 54.394 52.037 -0.570 0.000 0.647 447 A CB -0.780 17.571 19.000 -1.082 0.000 0.828 447 A HN 0.647 nan 8.150 nan 0.000 0.455 448 Q N -0.057 119.706 119.800 -0.062 0.000 2.096 448 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 448 Q C 2.230 178.421 176.000 0.320 0.000 0.982 448 Q CA 2.488 58.538 55.803 0.411 0.000 0.850 448 Q CB -0.551 28.398 28.738 0.351 0.000 0.901 448 Q HN 0.599 nan 8.270 nan 0.000 0.422 449 S N -1.014 114.753 115.700 0.110 0.000 2.368 449 S HA -0.061 4.409 4.470 0.000 0.000 0.224 449 S C 1.823 176.450 174.600 0.045 0.000 1.029 449 S CA 1.194 59.442 58.200 0.079 0.000 0.988 449 S CB -0.309 62.896 63.200 0.009 0.000 0.838 449 S HN 0.512 nan 8.310 nan 0.000 0.462 450 I N 0.864 121.420 120.570 -0.022 0.000 2.252 450 I HA -0.087 4.083 4.170 0.000 0.000 0.245 450 I C 2.171 178.243 176.117 -0.075 0.000 1.102 450 I CA 0.875 62.133 61.300 -0.070 0.000 1.385 450 I CB -0.271 37.666 38.000 -0.104 0.000 1.064 450 I HN 0.194 nan 8.210 nan 0.000 0.414 451 V N -0.086 119.784 119.914 -0.073 0.000 2.719 451 V HA -0.113 4.007 4.120 0.000 0.000 0.252 451 V C 0.264 176.034 176.094 -0.539 0.000 1.065 451 V CA 1.179 63.303 62.300 -0.293 0.000 1.086 451 V CB -0.416 31.213 31.823 -0.323 0.000 0.700 451 V HN 0.206 nan 8.190 nan 0.000 0.467 452 F N 0.044 120.032 119.950 0.063 0.000 2.453 452 F HA 0.704 5.232 4.527 0.000 0.000 0.358 452 F C 0.835 176.651 175.800 0.027 0.000 1.129 452 F CA 0.284 58.311 58.000 0.044 0.000 1.200 452 F CB 1.258 40.285 39.000 0.046 0.000 1.431 452 F HN -0.005 nan 8.300 nan 0.000 0.503 453 G N 0.184 109.050 108.800 0.111 0.000 2.738 453 G HA2 0.276 4.237 3.960 0.000 0.000 0.195 453 G HA3 0.276 4.237 3.960 0.000 0.000 0.195 453 G C 0.420 175.331 174.900 0.018 0.000 1.001 453 G CA 0.037 45.180 45.100 0.071 0.000 0.759 453 G HN 1.301 nan 8.290 nan 0.000 0.494 454 G N -1.054 107.738 108.800 -0.013 0.000 2.856 454 G HA2 0.164 4.124 3.960 0.000 0.000 0.674 454 G HA3 0.164 4.124 3.960 0.000 0.000 0.674 454 G C 0.077 174.923 174.900 -0.090 0.000 1.519 454 G CA -0.119 44.947 45.100 -0.058 0.000 0.940 454 G HN 1.416 nan 8.290 nan 0.000 0.564 455 V N 3.165 122.977 119.914 -0.170 0.000 2.585 455 V HA 0.482 4.602 4.120 0.000 0.000 0.296 455 V C 0.548 176.584 176.094 -0.098 0.000 1.035 455 V CA 0.309 62.467 62.300 -0.236 0.000 1.084 455 V CB 0.687 32.153 31.823 -0.595 0.000 0.953 455 V HN 0.870 nan 8.190 nan 0.000 0.483 456 R N 3.951 124.419 120.500 -0.052 0.000 2.564 456 R HA 0.706 5.046 4.340 0.000 0.000 0.284 456 R C -0.400 175.748 176.300 -0.253 0.000 1.031 456 R CA -0.589 55.466 56.100 -0.074 0.000 0.904 456 R CB 1.100 31.354 30.300 -0.078 0.000 1.199 456 R HN 0.674 nan 8.270 nan 0.000 0.443 457 A N 2.621 125.132 122.820 -0.514 0.000 2.366 457 A HA 0.606 4.926 4.320 0.000 0.000 0.250 457 A C -0.245 177.008 177.584 -0.551 0.000 1.099 457 A CA -0.260 51.078 52.037 -1.166 0.000 0.794 457 A CB 0.408 18.511 19.000 -1.495 0.000 1.056 457 A HN 0.682 nan 8.150 nan 0.000 0.499 458 R N -0.004 120.207 120.500 -0.481 0.000 2.867 458 R HA 0.340 4.680 4.340 0.000 0.000 0.288 458 R C -0.761 175.425 176.300 -0.191 0.000 1.360 458 R CA 0.023 55.973 56.100 -0.249 0.000 1.042 458 R CB 1.072 31.277 30.300 -0.158 0.000 1.287 458 R HN 0.856 nan 8.270 nan 0.000 0.404 459 S N 1.781 117.385 115.700 -0.160 0.000 3.766 459 S HA -0.148 4.322 4.470 0.000 0.000 0.416 459 S C 0.184 174.727 174.600 -0.096 0.000 0.902 459 S CA 0.688 58.827 58.200 -0.101 0.000 1.283 459 S CB -0.837 62.325 63.200 -0.062 0.000 0.891 459 S HN 0.534 nan 8.310 nan 0.000 0.556 460 Q N 0.988 120.713 119.800 -0.125 0.000 2.249 460 Q HA 0.307 4.647 4.340 0.000 0.000 0.226 460 Q C 0.274 176.274 176.000 -0.000 0.000 0.983 460 Q CA -0.544 55.222 55.803 -0.061 0.000 0.930 460 Q CB 0.492 29.184 28.738 -0.077 0.000 1.193 460 Q HN 0.516 nan 8.270 nan 0.000 0.508 461 D N 1.061 121.489 120.400 0.048 0.000 2.352 461 D HA 0.079 4.719 4.640 0.000 0.000 0.245 461 D C 0.956 177.289 176.300 0.056 0.000 1.224 461 D CA 0.038 54.068 54.000 0.049 0.000 0.879 461 D CB 0.325 41.165 40.800 0.067 0.000 1.057 461 D HN 0.413 nan 8.370 nan 0.000 0.491 462 L N 2.593 123.836 121.223 0.033 0.000 2.187 462 L HA -0.124 4.216 4.340 0.000 0.000 0.213 462 L C 1.203 178.092 176.870 0.033 0.000 1.100 462 L CA 0.876 55.734 54.840 0.031 0.000 0.765 462 L CB -0.189 41.879 42.059 0.014 0.000 0.904 462 L HN 0.401 nan 8.230 nan 0.000 0.437 463 D N 0.643 121.063 120.400 0.034 0.000 2.349 463 D HA 0.066 4.706 4.640 0.000 0.000 0.224 463 D C 0.954 177.283 176.300 0.047 0.000 1.029 463 D CA 0.379 54.398 54.000 0.032 0.000 0.879 463 D CB 0.303 41.121 40.800 0.030 0.000 0.906 463 D HN 0.218 nan 8.370 nan 0.000 0.528 464 A N 1.661 124.525 122.820 0.072 0.000 2.506 464 A HA 0.271 4.591 4.320 0.000 0.000 0.320 464 A C 1.466 179.108 177.584 0.097 0.000 1.424 464 A CA -0.471 51.633 52.037 0.112 0.000 1.044 464 A CB -0.595 18.494 19.000 0.149 0.000 1.140 464 A HN 0.267 nan 8.150 nan 0.000 0.538 465 I N -1.808 118.776 120.570 0.023 0.000 2.850 465 I HA -0.067 4.103 4.170 0.000 0.000 0.266 465 I C 0.609 176.563 176.117 -0.271 0.000 1.257 465 I CA 0.852 62.060 61.300 -0.155 0.000 1.465 465 I CB -0.029 37.788 38.000 -0.305 0.000 1.091 465 I HN 0.669 nan 8.210 nan 0.000 0.467 466 W N 2.906 124.258 121.300 0.087 0.000 2.926 466 W HA 0.326 4.986 4.660 0.000 0.000 0.419 466 W C 0.884 177.496 176.519 0.155 0.000 0.993 466 W CA -0.812 56.586 57.345 0.088 0.000 2.025 466 W CB 0.094 29.627 29.460 0.121 0.000 1.152 466 W HN 0.018 nan 8.180 nan 0.000 0.659 467 R N 1.215 121.908 120.500 0.320 0.000 2.537 467 R HA 0.567 4.907 4.340 0.000 0.000 0.280 467 R C 0.367 176.803 176.300 0.226 0.000 1.058 467 R CA 1.136 57.484 56.100 0.414 0.000 1.057 467 R CB 0.494 31.059 30.300 0.443 0.000 0.973 467 R HN 0.123 nan 8.270 nan 0.000 0.438 468 G N 2.078 110.929 108.800 0.084 0.000 2.325 468 G HA2 0.208 4.168 3.960 0.000 0.000 0.295 468 G HA3 0.208 4.168 3.960 0.000 0.000 0.295 468 G C -2.079 172.335 174.900 -0.811 0.000 1.274 468 G CA -0.767 43.811 45.100 -0.870 0.000 0.857 468 G HN 0.511 nan 8.290 nan 0.000 0.499 469 F N 1.688 121.034 119.950 -1.008 0.000 2.382 469 F HA 0.724 5.251 4.527 0.000 0.000 0.361 469 F C -0.908 174.777 175.800 -0.192 0.000 1.109 469 F CA -1.391 56.283 58.000 -0.542 0.000 1.031 469 F CB 0.649 39.255 39.000 -0.657 0.000 1.234 469 F HN 0.362 nan 8.300 nan 0.000 0.445 470 Y N 6.874 126.869 120.300 -0.508 0.000 2.359 470 Y HA 0.476 5.026 4.550 0.000 0.000 0.330 470 Y C 0.310 175.913 175.900 -0.494 0.000 1.143 470 Y CA -0.596 57.255 58.100 -0.414 0.000 1.318 470 Y CB 0.537 38.794 38.460 -0.337 0.000 1.234 470 Y HN 0.568 nan 8.280 nan 0.000 0.522 471 I N -0.435 120.031 120.570 -0.174 0.000 3.458 471 I HA 1.041 5.212 4.170 0.000 0.000 0.316 471 I C -1.247 174.852 176.117 -0.030 0.000 1.202 471 I CA -1.594 59.646 61.300 -0.101 0.000 0.929 471 I CB 1.932 39.912 38.000 -0.032 0.000 1.340 471 I HN 0.470 nan 8.210 nan 0.000 0.481 472 A N -0.134 122.713 122.820 0.044 0.000 2.547 472 A HA 0.695 5.015 4.320 0.000 0.000 0.297 472 A C 0.346 178.016 177.584 0.143 0.000 1.056 472 A CA -0.187 51.900 52.037 0.083 0.000 0.688 472 A CB 0.933 19.992 19.000 0.097 0.000 1.282 472 A HN 1.336 nan 8.150 nan 0.000 0.400 473 G N 0.060 108.925 108.800 0.109 0.000 2.402 473 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 473 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 473 G C 0.358 175.443 174.900 0.308 0.000 1.162 473 G CA 1.220 46.396 45.100 0.127 0.000 0.777 473 G HN 0.741 nan 8.290 nan 0.000 0.539 474 D N 0.853 121.369 120.400 0.195 0.000 2.336 474 D HA 0.196 4.836 4.640 0.000 0.000 0.249 474 D C -0.808 175.504 176.300 0.019 0.000 1.213 474 D CA -2.451 51.622 54.000 0.122 0.000 0.870 474 D CB 1.713 42.550 40.800 0.061 0.000 1.076 474 D HN 0.056 nan 8.370 nan 0.000 0.483 475 P HA -0.216 nan 4.420 nan 0.000 0.217 475 P C 1.063 178.271 177.300 -0.153 0.000 1.148 475 P CA 1.049 63.791 63.100 -0.596 0.000 0.828 475 P CB 0.201 31.178 31.700 -1.206 0.000 0.783 476 A N 0.132 122.887 122.820 -0.108 0.000 1.908 476 A HA -0.186 4.134 4.320 0.000 0.000 0.218 476 A C 2.222 179.834 177.584 0.046 0.000 1.181 476 A CA 1.827 53.826 52.037 -0.064 0.000 0.627 476 A CB -1.615 17.326 19.000 -0.098 0.000 0.818 476 A HN 0.243 nan 8.150 nan 0.000 0.445 477 L N -0.787 120.474 121.223 0.064 0.000 2.217 477 L HA 0.115 4.455 4.340 0.000 0.000 0.211 477 L C 2.504 179.515 176.870 0.235 0.000 1.107 477 L CA 1.855 56.773 54.840 0.130 0.000 0.783 477 L CB -0.614 41.518 42.059 0.122 0.000 0.919 477 L HN 0.308 nan 8.230 nan 0.000 0.442 478 A N -1.217 121.711 122.820 0.181 0.000 1.872 478 A HA -0.236 4.084 4.320 0.000 0.000 0.214 478 A C 2.247 179.968 177.584 0.228 0.000 1.187 478 A CA 1.410 53.561 52.037 0.190 0.000 0.614 478 A CB -1.223 17.858 19.000 0.134 0.000 0.826 478 A HN 0.566 nan 8.150 nan 0.000 0.442 479 Y N 1.063 121.378 120.300 0.025 0.000 2.096 479 Y HA -0.326 4.224 4.550 0.000 0.000 0.276 479 Y C 2.437 178.333 175.900 -0.006 0.000 1.209 479 Y CA 1.830 59.929 58.100 -0.002 0.000 1.137 479 Y CB -0.738 37.698 38.460 -0.039 0.000 0.956 479 Y HN 0.273 nan 8.280 nan 0.000 0.506 480 G N -1.596 107.302 108.800 0.163 0.000 2.475 480 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 480 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 480 G C 1.060 175.793 174.900 -0.278 0.000 1.125 480 G CA 1.276 46.316 45.100 -0.100 0.000 0.755 480 G HN 0.602 nan 8.290 nan 0.000 0.565 481 Y N 0.440 120.696 120.300 -0.073 0.000 2.466 481 Y HA 0.491 5.041 4.550 0.000 0.000 0.272 481 Y C 1.981 177.815 175.900 -0.109 0.000 1.169 481 Y CA -0.254 57.788 58.100 -0.097 0.000 1.285 481 Y CB 0.303 38.675 38.460 -0.148 0.000 1.078 481 Y HN 0.193 nan 8.280 nan 0.000 0.523 482 A N 2.035 124.824 122.820 -0.052 0.000 3.037 482 A HA 0.411 4.731 4.320 0.000 0.000 0.272 482 A C -0.031 177.496 177.584 -0.095 0.000 1.723 482 A CA -0.050 51.920 52.037 -0.112 0.000 1.413 482 A CB -1.171 17.666 19.000 -0.273 0.000 1.112 482 A HN 0.539 nan 8.150 nan 0.000 0.606 483 Q N -0.062 119.741 119.800 0.005 0.000 2.805 483 Q HA 0.176 4.516 4.340 0.000 0.000 0.257 483 Q C -1.907 174.107 176.000 0.024 0.000 0.977 483 Q CA -1.094 54.710 55.803 0.001 0.000 0.901 483 Q CB 0.292 29.000 28.738 -0.051 0.000 1.778 483 Q HN 0.238 nan 8.270 nan 0.000 0.441 484 D N 1.694 122.085 120.400 -0.015 0.000 2.515 484 D HA -0.065 4.575 4.640 0.000 0.000 0.232 484 D C 0.503 176.736 176.300 -0.111 0.000 1.157 484 D CA 0.422 54.348 54.000 -0.123 0.000 0.871 484 D CB 0.799 41.528 40.800 -0.119 0.000 1.200 484 D HN 0.475 nan 8.370 nan 0.000 0.466 485 Q N 0.767 120.468 119.800 -0.165 0.000 2.396 485 Q HA 0.098 4.439 4.340 0.000 0.000 0.209 485 Q C 0.066 176.009 176.000 -0.095 0.000 0.906 485 Q CA 0.679 56.422 55.803 -0.099 0.000 0.927 485 Q CB 0.834 29.527 28.738 -0.074 0.000 1.069 485 Q HN 0.561 nan 8.270 nan 0.000 0.523 486 E N 0.465 120.592 120.200 -0.121 0.000 2.416 486 E HA 0.389 4.739 4.350 0.000 0.000 0.273 486 E C -2.598 173.952 176.600 -0.084 0.000 0.935 486 E CA -1.972 54.373 56.400 -0.090 0.000 0.784 486 E CB 2.489 32.137 29.700 -0.087 0.000 1.301 486 E HN -0.087 nan 8.360 nan 0.000 0.454 487 P HA 0.075 nan 4.420 nan 0.000 0.277 487 P C -0.868 176.404 177.300 -0.047 0.000 1.240 487 P CA -0.205 62.867 63.100 -0.048 0.000 0.798 487 P CB 0.758 32.437 31.700 -0.035 0.000 0.979 488 D N 0.610 120.988 120.400 -0.038 0.000 2.377 488 D HA 0.252 4.892 4.640 0.000 0.000 0.245 488 D C 1.452 177.738 176.300 -0.023 0.000 1.196 488 D CA -0.381 53.600 54.000 -0.031 0.000 0.962 488 D CB 0.468 41.256 40.800 -0.021 0.000 1.127 488 D HN 0.284 nan 8.370 nan 0.000 0.471 489 A N 1.291 124.100 122.820 -0.017 0.000 1.927 489 A HA -0.303 4.017 4.320 0.000 0.000 0.220 489 A C 2.189 179.767 177.584 -0.011 0.000 1.185 489 A CA 2.529 54.558 52.037 -0.013 0.000 0.639 489 A CB -1.010 17.985 19.000 -0.009 0.000 0.820 489 A HN 0.781 nan 8.150 nan 0.000 0.451 490 R N -1.494 119.001 120.500 -0.009 0.000 2.092 490 R HA 0.160 4.500 4.340 0.000 0.000 0.231 490 R C 1.294 177.589 176.300 -0.008 0.000 1.119 490 R CA 1.603 57.699 56.100 -0.006 0.000 0.970 490 R CB -0.510 29.788 30.300 -0.003 0.000 0.864 490 R HN 1.034 nan 8.270 nan 0.000 0.440 491 G N 1.233 110.026 108.800 -0.012 0.000 2.155 491 G HA2 -0.180 3.780 3.960 0.000 0.000 0.130 491 G HA3 -0.180 3.780 3.960 0.000 0.000 0.130 491 G C -0.455 174.437 174.900 -0.014 0.000 1.027 491 G CA -0.141 44.951 45.100 -0.014 0.000 0.705 491 G HN 0.507 nan 8.290 nan 0.000 0.496 492 R N 0.273 120.765 120.500 -0.013 0.000 2.368 492 R HA 0.743 5.083 4.340 0.000 0.000 0.302 492 R C -0.797 175.491 176.300 -0.019 0.000 1.002 492 R CA -0.814 55.279 56.100 -0.011 0.000 0.929 492 R CB 1.328 31.626 30.300 -0.004 0.000 1.073 492 R HN 0.065 nan 8.270 nan 0.000 0.464 493 I N 5.657 126.216 120.570 -0.018 0.000 2.428 493 I HA 0.236 4.407 4.170 0.000 0.000 0.279 493 I C 0.424 176.531 176.117 -0.015 0.000 1.040 493 I CA -0.718 60.566 61.300 -0.027 0.000 1.171 493 I CB 0.810 38.792 38.000 -0.029 0.000 1.312 493 I HN 0.739 nan 8.210 nan 0.000 0.470 494 R N 5.057 125.552 120.500 -0.009 0.000 2.532 494 R HA 0.384 4.725 4.340 0.000 0.000 0.272 494 R C -0.134 176.170 176.300 0.007 0.000 1.032 494 R CA -0.587 55.517 56.100 0.007 0.000 1.089 494 R CB 0.924 31.237 30.300 0.022 0.000 1.098 494 R HN 0.626 nan 8.270 nan 0.000 0.526 495 N N -0.579 118.126 118.700 0.008 0.000 2.326 495 N HA 0.236 4.976 4.740 0.000 0.000 0.239 495 N C 0.043 175.561 175.510 0.012 0.000 1.301 495 N CA -0.528 52.516 53.050 -0.010 0.000 0.909 495 N CB 0.518 38.997 38.487 -0.014 0.000 1.156 495 N HN 0.685 nan 8.380 nan 0.000 0.462 496 G N -1.152 107.636 108.800 -0.021 0.000 3.211 496 G HA2 0.704 4.664 3.960 0.000 0.000 0.167 496 G HA3 0.704 4.664 3.960 0.000 0.000 0.167 496 G C -1.601 173.285 174.900 -0.024 0.000 1.212 496 G CA -0.566 44.539 45.100 0.009 0.000 0.928 496 G HN 0.855 nan 8.290 nan 0.000 0.607 497 A N -1.112 121.675 122.820 -0.054 0.000 2.539 497 A HA 0.729 5.049 4.320 0.000 0.000 0.296 497 A C -1.218 176.339 177.584 -0.045 0.000 1.073 497 A CA -0.527 51.485 52.037 -0.041 0.000 0.700 497 A CB 1.368 20.337 19.000 -0.052 0.000 1.296 497 A HN 0.572 nan 8.150 nan 0.000 0.405 498 L N 1.788 123.034 121.223 0.037 0.000 2.276 498 L HA 0.410 4.750 4.340 0.000 0.000 0.286 498 L C -1.118 175.859 176.870 0.179 0.000 1.061 498 L CA -0.693 54.215 54.840 0.114 0.000 0.807 498 L CB 1.148 43.310 42.059 0.172 0.000 1.177 498 L HN 0.540 nan 8.230 nan 0.000 0.429 499 L N 4.468 125.822 121.223 0.218 0.000 2.334 499 L HA 0.484 4.825 4.340 0.000 0.000 0.276 499 L C -0.002 177.049 176.870 0.303 0.000 1.014 499 L CA -0.335 54.639 54.840 0.224 0.000 0.815 499 L CB 1.703 43.883 42.059 0.202 0.000 1.268 499 L HN 0.442 nan 8.230 nan 0.000 0.428 500 R N 1.516 122.166 120.500 0.250 0.000 2.255 500 R HA 0.591 4.931 4.340 0.000 0.000 0.326 500 R C -1.048 175.359 176.300 0.179 0.000 0.986 500 R CA -0.627 55.592 56.100 0.200 0.000 0.847 500 R CB 1.461 31.850 30.300 0.149 0.000 1.111 500 R HN 0.315 nan 8.270 nan 0.000 0.452 501 V N 4.913 124.872 119.914 0.075 0.000 2.407 501 V HA 0.290 4.411 4.120 0.000 0.000 0.278 501 V C -0.750 175.237 176.094 -0.179 0.000 1.037 501 V CA -0.442 61.876 62.300 0.029 0.000 0.900 501 V CB 0.740 32.617 31.823 0.090 0.000 0.983 501 V HN 0.591 nan 8.190 nan 0.000 0.459 502 Y N 3.287 123.632 120.300 0.075 0.000 2.409 502 Y HA 0.687 5.238 4.550 0.000 0.000 0.343 502 Y C 0.102 176.050 175.900 0.079 0.000 0.973 502 Y CA -0.915 57.225 58.100 0.067 0.000 1.064 502 Y CB 2.225 40.660 38.460 -0.040 0.000 1.207 502 Y HN 0.534 nan 8.280 nan 0.000 0.452 503 V N 0.153 120.244 119.914 0.295 0.000 3.019 503 V HA 0.753 4.873 4.120 0.000 0.000 0.317 503 V C -2.996 173.293 176.094 0.325 0.000 1.094 503 V CA -3.588 58.891 62.300 0.299 0.000 1.000 503 V CB 1.964 33.929 31.823 0.237 0.000 1.060 503 V HN 0.466 nan 8.190 nan 0.000 0.443 504 P HA 0.251 nan 4.420 nan 0.000 0.267 504 P C 0.555 177.749 177.300 -0.178 0.000 1.205 504 P CA -0.009 62.867 63.100 -0.374 0.000 0.765 504 P CB 0.540 32.073 31.700 -0.279 0.000 0.828 505 R N 3.411 123.780 120.500 -0.218 0.000 2.133 505 R HA -0.203 4.137 4.340 0.000 0.000 0.247 505 R C 1.859 178.102 176.300 -0.094 0.000 1.151 505 R CA 2.273 58.302 56.100 -0.118 0.000 0.971 505 R CB -0.616 29.622 30.300 -0.104 0.000 0.866 505 R HN 0.546 nan 8.270 nan 0.000 0.447 506 S N -0.530 115.105 115.700 -0.109 0.000 2.571 506 S HA -0.108 4.362 4.470 0.000 0.000 0.245 506 S C 1.540 176.131 174.600 -0.015 0.000 0.976 506 S CA 1.255 59.418 58.200 -0.062 0.000 0.954 506 S CB -0.178 62.979 63.200 -0.072 0.000 0.756 506 S HN 0.507 nan 8.310 nan 0.000 0.535 507 S N 0.380 116.091 115.700 0.017 0.000 2.511 507 S HA 0.288 4.758 4.470 0.000 0.000 0.214 507 S C 1.554 176.262 174.600 0.181 0.000 0.997 507 S CA -0.116 58.148 58.200 0.108 0.000 0.908 507 S CB -0.672 62.637 63.200 0.181 0.000 0.803 507 S HN 0.471 nan 8.310 nan 0.000 0.504 508 L N 1.458 122.714 121.223 0.055 0.000 2.151 508 L HA -0.070 4.270 4.340 0.000 0.000 0.215 508 L C -0.898 176.002 176.870 0.050 0.000 1.084 508 L CA 1.333 56.171 54.840 -0.004 0.000 0.764 508 L CB -1.691 40.305 42.059 -0.106 0.000 0.891 508 L HN 0.289 nan 8.230 nan 0.000 0.435 509 P HA -0.132 nan 4.420 nan 0.000 0.226 509 P C 1.088 178.326 177.300 -0.104 0.000 1.146 509 P CA 1.470 64.548 63.100 -0.037 0.000 0.773 509 P CB -0.074 31.626 31.700 0.001 0.000 0.772 510 G N -2.612 106.182 108.800 -0.008 0.000 3.393 510 G HA2 0.123 4.083 3.960 0.000 0.000 0.255 510 G HA3 0.123 4.083 3.960 0.000 0.000 0.255 510 G C -0.282 174.507 174.900 -0.184 0.000 1.097 510 G CA -0.081 45.001 45.100 -0.030 0.000 0.780 510 G HN 0.080 nan 8.290 nan 0.000 0.540 511 F N 1.162 120.838 119.950 -0.458 0.000 2.405 511 F HA 0.609 5.136 4.527 0.000 0.000 0.355 511 F C -0.273 175.181 175.800 -0.577 0.000 1.121 511 F CA -1.093 56.607 58.000 -0.501 0.000 1.112 511 F CB 0.941 39.521 39.000 -0.700 0.000 1.126 511 F HN -0.002 nan 8.300 nan 0.000 0.481 512 Y N 1.832 122.055 120.300 -0.129 0.000 2.598 512 Y HA 0.704 5.254 4.550 0.000 0.000 0.340 512 Y C -0.107 175.800 175.900 0.012 0.000 1.038 512 Y CA -1.473 56.617 58.100 -0.017 0.000 1.100 512 Y CB 1.826 40.263 38.460 -0.039 0.000 1.281 512 Y HN 0.479 nan 8.280 nan 0.000 0.488 513 R N -0.243 120.411 120.500 0.257 0.000 2.854 513 R HA 0.902 5.243 4.340 0.000 0.000 0.271 513 R C -1.366 175.018 176.300 0.140 0.000 0.994 513 R CA -0.703 55.518 56.100 0.202 0.000 0.945 513 R CB 2.337 32.785 30.300 0.247 0.000 1.194 513 R HN 0.719 nan 8.270 nan 0.000 0.476 514 T N -0.800 113.815 114.554 0.101 0.000 2.792 514 T HA 0.292 4.642 4.350 0.000 0.000 0.303 514 T C -0.255 174.477 174.700 0.053 0.000 1.310 514 T CA -0.613 61.529 62.100 0.070 0.000 1.007 514 T CB 1.976 70.879 68.868 0.058 0.000 1.335 514 T HN 0.548 nan 8.240 nan 0.000 0.504 515 S N 0.735 116.459 115.700 0.039 0.000 2.511 515 S HA 0.399 4.869 4.470 0.000 0.000 0.214 515 S C 0.671 175.282 174.600 0.018 0.000 0.997 515 S CA -0.336 57.881 58.200 0.028 0.000 0.908 515 S CB -0.218 62.996 63.200 0.024 0.000 0.803 515 S HN 0.507 nan 8.310 nan 0.000 0.504 516 L N 2.488 123.722 121.223 0.019 0.000 2.464 516 L HA 0.199 4.539 4.340 0.000 0.000 0.264 516 L C 0.840 177.704 176.870 -0.010 0.000 1.199 516 L CA -0.305 54.541 54.840 0.010 0.000 0.818 516 L CB 0.255 42.328 42.059 0.023 0.000 1.102 516 L HN 0.142 nan 8.230 nan 0.000 0.473 517 T N -0.403 114.133 114.554 -0.029 0.000 2.729 517 T HA 0.177 4.527 4.350 0.000 0.000 0.296 517 T C 1.339 175.959 174.700 -0.133 0.000 0.928 517 T CA -0.896 61.165 62.100 -0.066 0.000 1.045 517 T CB 0.767 69.600 68.868 -0.057 0.000 0.902 517 T HN 0.327 nan 8.240 nan 0.000 0.500 518 L N 2.356 123.450 121.223 -0.216 0.000 2.256 518 L HA -0.231 4.109 4.340 0.000 0.000 0.218 518 L C 2.609 179.032 176.870 -0.745 0.000 1.089 518 L CA 2.192 56.724 54.840 -0.512 0.000 0.777 518 L CB -2.072 39.602 42.059 -0.642 0.000 0.890 518 L HN 0.945 nan 8.230 nan 0.000 0.439 519 A N -0.958 121.605 122.820 -0.428 0.000 1.984 519 A HA 0.296 4.617 4.320 0.000 0.000 0.214 519 A C 1.509 179.025 177.584 -0.114 0.000 1.173 519 A CA 0.556 52.399 52.037 -0.323 0.000 0.673 519 A CB -0.429 18.447 19.000 -0.207 0.000 0.830 519 A HN 0.333 nan 8.150 nan 0.000 0.453 520 A N 1.111 123.886 122.820 -0.075 0.000 2.587 520 A HA 0.311 4.631 4.320 0.000 0.000 0.235 520 A C -0.438 177.175 177.584 0.050 0.000 1.044 520 A CA -0.171 51.861 52.037 -0.007 0.000 0.754 520 A CB -0.134 18.860 19.000 -0.009 0.000 0.968 520 A HN 0.328 nan 8.150 nan 0.000 0.509 521 P HA -0.253 nan 4.420 nan 0.000 0.217 521 P C 0.715 178.062 177.300 0.078 0.000 1.158 521 P CA 2.074 65.216 63.100 0.069 0.000 0.887 521 P CB 0.075 31.802 31.700 0.044 0.000 0.792 522 E N 0.350 120.585 120.200 0.058 0.000 2.110 522 E HA -0.087 4.263 4.350 0.000 0.000 0.193 522 E C 2.334 178.984 176.600 0.084 0.000 0.988 522 E CA 1.259 57.691 56.400 0.054 0.000 0.804 522 E CB -1.267 28.455 29.700 0.035 0.000 0.745 522 E HN 0.234 nan 8.360 nan 0.000 0.458 523 A N 1.872 124.762 122.820 0.116 0.000 1.870 523 A HA -0.295 4.026 4.320 0.000 0.000 0.219 523 A C 2.457 180.215 177.584 0.290 0.000 1.224 523 A CA 2.765 54.921 52.037 0.197 0.000 0.650 523 A CB -1.423 17.686 19.000 0.182 0.000 0.836 523 A HN 0.334 nan 8.150 nan 0.000 0.454 524 A N -1.002 122.034 122.820 0.361 0.000 1.863 524 A HA -0.085 4.236 4.320 0.000 0.000 0.218 524 A C 2.613 180.199 177.584 0.002 0.000 1.233 524 A CA 2.912 55.045 52.037 0.161 0.000 0.655 524 A CB -1.744 17.330 19.000 0.124 0.000 0.839 524 A HN 1.185 nan 8.150 nan 0.000 0.454 525 G N -1.124 107.685 108.800 0.015 0.000 2.442 525 G HA2 -0.246 3.715 3.960 0.000 0.000 0.219 525 G HA3 -0.246 3.715 3.960 0.000 0.000 0.219 525 G C 1.471 176.348 174.900 -0.038 0.000 1.141 525 G CA 1.545 46.630 45.100 -0.025 0.000 0.763 525 G HN 0.597 nan 8.290 nan 0.000 0.554 526 E N 0.119 120.316 120.200 -0.006 0.000 2.152 526 E HA -0.015 4.335 4.350 0.000 0.000 0.192 526 E C 2.583 179.152 176.600 -0.051 0.000 0.983 526 E CA 0.523 56.913 56.400 -0.018 0.000 0.818 526 E CB -0.262 29.447 29.700 0.014 0.000 0.758 526 E HN 0.207 nan 8.360 nan 0.000 0.467 527 V N 1.038 120.931 119.914 -0.035 0.000 2.307 527 V HA -0.218 3.903 4.120 0.000 0.000 0.245 527 V C 2.047 178.004 176.094 -0.227 0.000 1.045 527 V CA 2.164 64.410 62.300 -0.091 0.000 1.024 527 V CB -0.491 31.311 31.823 -0.035 0.000 0.651 527 V HN 0.308 nan 8.190 nan 0.000 0.449 528 E N -0.112 119.954 120.200 -0.223 0.000 2.153 528 E HA -0.258 4.092 4.350 0.000 0.000 0.194 528 E C 2.389 178.838 176.600 -0.252 0.000 0.988 528 E CA 1.162 57.396 56.400 -0.277 0.000 0.811 528 E CB -0.207 29.367 29.700 -0.210 0.000 0.746 528 E HN 0.458 nan 8.360 nan 0.000 0.466 529 R N 0.980 121.373 120.500 -0.178 0.000 2.081 529 R HA -0.122 4.218 4.340 0.000 0.000 0.235 529 R C 2.293 178.468 176.300 -0.208 0.000 1.131 529 R CA 0.978 56.988 56.100 -0.149 0.000 0.960 529 R CB -0.122 30.124 30.300 -0.091 0.000 0.856 529 R HN 0.154 nan 8.270 nan 0.000 0.436 530 L N 1.012 122.075 121.223 -0.266 0.000 2.093 530 L HA -0.114 4.226 4.340 0.000 0.000 0.208 530 L C 2.353 178.741 176.870 -0.804 0.000 1.085 530 L CA 1.077 55.669 54.840 -0.415 0.000 0.755 530 L CB -0.303 41.544 42.059 -0.354 0.000 0.904 530 L HN 0.380 nan 8.230 nan 0.000 0.435 531 I N -3.695 116.434 120.570 -0.734 0.000 3.578 531 I HA 0.289 4.459 4.170 0.000 0.000 0.295 531 I C 1.373 177.200 176.117 -0.482 0.000 1.280 531 I CA 0.708 61.544 61.300 -0.773 0.000 1.347 531 I CB -0.238 37.321 38.000 -0.736 0.000 1.051 531 I HN 0.273 nan 8.210 nan 0.000 0.460 532 G N 2.426 111.014 108.800 -0.354 0.000 2.143 532 G HA2 -0.288 3.672 3.960 0.000 0.000 0.249 532 G HA3 -0.288 3.672 3.960 0.000 0.000 0.249 532 G C 0.080 174.950 174.900 -0.051 0.000 0.981 532 G CA 0.640 45.651 45.100 -0.150 0.000 0.665 532 G HN 1.051 nan 8.290 nan 0.000 0.528 533 H N -3.638 115.361 119.070 -0.118 0.000 2.987 533 H HA 0.674 5.230 4.556 0.000 0.000 0.316 533 H C -3.339 171.917 175.328 -0.120 0.000 1.380 533 H CA -1.576 54.412 56.048 -0.099 0.000 1.160 533 H CB -0.007 29.704 29.762 -0.084 0.000 1.865 533 H HN 0.120 nan 8.280 nan 0.000 0.521 534 P HA 0.120 nan 4.420 nan 0.000 0.272 534 P C -0.030 177.266 177.300 -0.008 0.000 1.230 534 P CA -0.445 62.639 63.100 -0.027 0.000 0.788 534 P CB 0.689 32.378 31.700 -0.019 0.000 0.949 535 L N 2.817 123.945 121.223 -0.157 0.000 2.476 535 L HA 0.260 4.600 4.340 0.000 0.000 0.255 535 L C -1.428 175.373 176.870 -0.115 0.000 1.218 535 L CA -1.539 53.172 54.840 -0.215 0.000 0.819 535 L CB -0.366 41.412 42.059 -0.469 0.000 1.119 535 L HN 0.364 nan 8.230 nan 0.000 0.485 536 P HA 0.126 nan 4.420 nan 0.000 0.274 536 P C -0.819 176.458 177.300 -0.039 0.000 1.260 536 P CA -0.455 62.575 63.100 -0.117 0.000 0.793 536 P CB 0.601 32.289 31.700 -0.020 0.000 1.048 537 L N 0.293 121.473 121.223 -0.072 0.000 2.453 537 L HA 0.219 4.559 4.340 0.000 0.000 0.261 537 L C 1.809 178.694 176.870 0.025 0.000 1.179 537 L CA -0.176 54.651 54.840 -0.020 0.000 0.813 537 L CB -0.007 41.978 42.059 -0.124 0.000 1.110 537 L HN 0.377 nan 8.230 nan 0.000 0.466 538 R N 0.768 121.301 120.500 0.055 0.000 2.546 538 R HA 0.401 4.741 4.340 0.000 0.000 0.110 538 R C 0.546 176.836 176.300 -0.017 0.000 1.422 538 R CA -0.262 55.840 56.100 0.004 0.000 1.204 538 R CB -0.606 29.655 30.300 -0.065 0.000 1.036 538 R HN 0.416 nan 8.270 nan 0.000 0.417 539 L N 3.165 124.384 121.223 -0.006 0.000 2.862 539 L HA 0.108 4.448 4.340 0.000 0.000 0.240 539 L C -0.789 176.064 176.870 -0.028 0.000 1.283 539 L CA 0.001 54.833 54.840 -0.014 0.000 1.117 539 L CB -0.720 41.341 42.059 0.004 0.000 1.444 539 L HN 0.397 nan 8.230 nan 0.000 0.456 540 D N -1.249 119.108 120.400 -0.072 0.000 2.610 540 D HA 0.775 5.415 4.640 0.000 0.000 0.271 540 D C -0.805 175.294 176.300 -0.334 0.000 1.174 540 D CA -0.682 53.238 54.000 -0.133 0.000 0.949 540 D CB 1.651 42.476 40.800 0.043 0.000 1.430 540 D HN -0.064 nan 8.370 nan 0.000 0.467 541 A N -0.343 122.200 122.820 -0.462 0.000 2.515 541 A HA 0.685 5.005 4.320 0.000 0.000 0.298 541 A C -1.768 175.623 177.584 -0.321 0.000 1.059 541 A CA -0.720 50.974 52.037 -0.572 0.000 0.698 541 A CB 1.336 19.620 19.000 -1.194 0.000 1.289 541 A HN 0.579 nan 8.150 nan 0.000 0.404 542 I N 0.776 121.206 120.570 -0.233 0.000 2.509 542 I HA 0.679 4.849 4.170 0.000 0.000 0.293 542 I C -0.504 175.562 176.117 -0.085 0.000 1.020 542 I CA 0.186 61.429 61.300 -0.094 0.000 1.088 542 I CB 2.308 40.298 38.000 -0.018 0.000 1.267 542 I HN 0.555 nan 8.210 nan 0.000 0.430 543 T N 5.852 120.406 114.554 0.000 0.000 2.792 543 T HA 0.880 5.230 4.350 0.000 0.000 0.280 543 T C -0.247 174.496 174.700 0.072 0.000 0.990 543 T CA -0.562 61.575 62.100 0.062 0.000 0.960 543 T CB 1.271 70.276 68.868 0.229 0.000 0.939 543 T HN 0.930 nan 8.240 nan 0.000 0.439 544 G N 3.110 111.933 108.800 0.037 0.000 2.576 544 G HA2 0.608 4.569 3.960 0.000 0.000 0.290 544 G HA3 0.608 4.569 3.960 0.000 0.000 0.290 544 G C -3.381 171.525 174.900 0.011 0.000 1.442 544 G CA -1.291 43.826 45.100 0.027 0.000 0.792 544 G HN 0.360 nan 8.290 nan 0.000 0.491 545 P HA 0.064 nan 4.420 nan 0.000 0.262 545 P C 1.008 178.302 177.300 -0.011 0.000 1.182 545 P CA 0.265 63.367 63.100 0.002 0.000 0.761 545 P CB 0.712 32.411 31.700 -0.001 0.000 0.795 546 E N 3.692 123.895 120.200 0.006 0.000 2.160 546 E HA -0.209 4.141 4.350 0.000 0.000 0.195 546 E C -0.205 176.386 176.600 -0.015 0.000 0.991 546 E CA 1.092 57.499 56.400 0.011 0.000 0.810 546 E CB -0.130 29.595 29.700 0.042 0.000 0.742 546 E HN 0.617 nan 8.360 nan 0.000 0.466 547 E N -0.552 119.638 120.200 -0.016 0.000 2.398 547 E HA 0.185 4.535 4.350 0.000 0.000 0.280 547 E C -1.503 175.087 176.600 -0.016 0.000 1.122 547 E CA -0.856 55.529 56.400 -0.025 0.000 0.873 547 E CB 0.127 29.814 29.700 -0.022 0.000 1.294 547 E HN 0.081 nan 8.360 nan 0.000 0.435 548 E N 0.778 120.967 120.200 -0.017 0.000 3.025 548 E HA 0.111 4.461 4.350 0.000 0.000 0.248 548 E C 0.942 177.538 176.600 -0.007 0.000 0.938 548 E CA 1.544 57.938 56.400 -0.011 0.000 0.958 548 E CB -0.230 29.464 29.700 -0.011 0.000 0.898 548 E HN 0.921 nan 8.360 nan 0.000 0.537 549 G N 2.771 111.569 108.800 -0.003 0.000 2.257 549 G HA2 -0.335 3.626 3.960 0.000 0.000 0.267 549 G HA3 -0.335 3.626 3.960 0.000 0.000 0.267 549 G C 0.711 175.611 174.900 0.000 0.000 0.984 549 G CA 0.130 45.229 45.100 -0.001 0.000 0.626 549 G HN 0.831 nan 8.290 nan 0.000 0.540 550 G N -0.333 108.468 108.800 0.001 0.000 2.683 550 G HA2 0.505 4.465 3.960 0.000 0.000 0.260 550 G HA3 0.505 4.465 3.960 0.000 0.000 0.260 550 G C 0.569 175.477 174.900 0.013 0.000 1.238 550 G CA -0.065 45.039 45.100 0.006 0.000 0.934 550 G HN 0.657 nan 8.290 nan 0.000 0.534 551 R N -1.459 119.054 120.500 0.022 0.000 2.652 551 R HA 0.331 4.671 4.340 0.000 0.000 0.271 551 R C -0.749 175.573 176.300 0.036 0.000 1.129 551 R CA -0.629 55.488 56.100 0.029 0.000 1.200 551 R CB 0.064 30.386 30.300 0.037 0.000 1.146 551 R HN 0.170 nan 8.270 nan 0.000 0.581 552 L N 0.807 122.055 121.223 0.042 0.000 2.307 552 L HA 0.291 4.632 4.340 0.000 0.000 0.282 552 L C 0.296 177.197 176.870 0.052 0.000 1.051 552 L CA -0.132 54.735 54.840 0.045 0.000 0.804 552 L CB 0.925 43.016 42.059 0.052 0.000 1.197 552 L HN 0.643 nan 8.230 nan 0.000 0.431 553 E N 0.323 120.546 120.200 0.038 0.000 2.281 553 E HA 0.795 5.145 4.350 0.000 0.000 0.262 553 E C -1.104 175.487 176.600 -0.015 0.000 0.933 553 E CA -0.926 55.489 56.400 0.025 0.000 0.809 553 E CB 1.763 31.492 29.700 0.049 0.000 1.242 553 E HN 0.430 nan 8.360 nan 0.000 0.418 554 T N 1.464 115.981 114.554 -0.061 0.000 2.861 554 T HA 0.456 4.806 4.350 0.000 0.000 0.287 554 T C -0.369 174.159 174.700 -0.287 0.000 1.003 554 T CA -0.638 61.391 62.100 -0.117 0.000 0.977 554 T CB 0.607 69.456 68.868 -0.031 0.000 0.996 554 T HN 0.371 nan 8.240 nan 0.000 0.448 555 I N 4.090 124.436 120.570 -0.374 0.000 2.405 555 I HA 0.334 4.504 4.170 0.000 0.000 0.280 555 I C -0.295 175.570 176.117 -0.419 0.000 1.027 555 I CA -0.706 60.258 61.300 -0.560 0.000 1.161 555 I CB 0.831 38.422 38.000 -0.681 0.000 1.300 555 I HN 0.341 nan 8.210 nan 0.000 0.463 556 L N 4.968 125.971 121.223 -0.368 0.000 2.397 556 L HA 0.435 4.775 4.340 0.000 0.000 0.271 556 L C 1.213 177.851 176.870 -0.387 0.000 1.148 556 L CA -0.281 54.344 54.840 -0.359 0.000 0.825 556 L CB 0.487 42.422 42.059 -0.207 0.000 1.117 556 L HN 0.612 nan 8.230 nan 0.000 0.456 557 G N 0.831 109.441 108.800 -0.317 0.000 2.606 557 G HA2 0.024 3.984 3.960 0.000 0.000 0.252 557 G HA3 0.024 3.984 3.960 0.000 0.000 0.252 557 G C 0.184 174.938 174.900 -0.243 0.000 1.206 557 G CA -0.367 44.581 45.100 -0.254 0.000 0.861 557 G HN 0.857 nan 8.290 nan 0.000 0.561 558 W N 0.764 122.064 121.300 0.001 0.000 2.342 558 W HA 0.013 4.673 4.660 0.000 0.000 0.297 558 W C -0.334 176.168 176.519 -0.028 0.000 1.213 558 W CA 1.083 58.428 57.345 -0.001 0.000 1.251 558 W CB -0.610 28.857 29.460 0.012 0.000 1.136 558 W HN 0.478 nan 8.180 nan 0.000 0.526 559 P HA -0.232 nan 4.420 nan 0.000 0.214 559 P C 1.954 179.283 177.300 0.048 0.000 1.163 559 P CA 1.491 64.645 63.100 0.091 0.000 0.883 559 P CB -0.303 31.425 31.700 0.045 0.000 0.788 560 L N -0.613 120.607 121.223 -0.004 0.000 2.012 560 L HA -0.220 4.121 4.340 0.000 0.000 0.210 560 L C 2.103 178.962 176.870 -0.018 0.000 1.073 560 L CA 2.246 57.073 54.840 -0.022 0.000 0.748 560 L CB -1.097 40.901 42.059 -0.100 0.000 0.891 560 L HN -0.038 nan 8.230 nan 0.000 0.431 561 A N -0.430 122.352 122.820 -0.063 0.000 1.978 561 A HA -0.236 4.084 4.320 0.000 0.000 0.220 561 A C 1.915 179.446 177.584 -0.088 0.000 1.170 561 A CA 1.675 53.636 52.037 -0.128 0.000 0.636 561 A CB -0.491 18.359 19.000 -0.251 0.000 0.810 561 A HN 0.611 nan 8.150 nan 0.000 0.448 562 E N -0.846 119.369 120.200 0.025 0.000 2.478 562 E HA -0.065 4.285 4.350 0.000 0.000 0.198 562 E C 1.072 177.679 176.600 0.012 0.000 1.046 562 E CA 0.163 56.578 56.400 0.024 0.000 0.870 562 E CB 0.021 29.759 29.700 0.064 0.000 0.818 562 E HN 0.345 nan 8.360 nan 0.000 0.527 563 R N 1.010 121.523 120.500 0.023 0.000 2.393 563 R HA 0.069 4.409 4.340 0.000 0.000 0.244 563 R C 0.824 177.175 176.300 0.085 0.000 0.920 563 R CA 0.218 56.356 56.100 0.062 0.000 1.076 563 R CB 0.185 30.530 30.300 0.075 0.000 1.119 563 R HN 0.151 nan 8.270 nan 0.000 0.524 564 T N -2.095 112.468 114.554 0.016 0.000 2.816 564 T HA 0.429 4.779 4.350 0.000 0.000 0.282 564 T C 0.380 175.035 174.700 -0.075 0.000 0.993 564 T CA -0.475 61.627 62.100 0.004 0.000 0.994 564 T CB 1.826 70.662 68.868 -0.053 0.000 1.025 564 T HN -0.194 nan 8.240 nan 0.000 0.529 565 V N 1.450 121.283 119.914 -0.135 0.000 2.488 565 V HA 0.474 4.595 4.120 0.000 0.000 0.293 565 V C -0.524 175.522 176.094 -0.081 0.000 1.027 565 V CA -0.800 61.339 62.300 -0.268 0.000 0.862 565 V CB 1.611 32.931 31.823 -0.839 0.000 1.008 565 V HN 0.920 nan 8.190 nan 0.000 0.428 566 V N 6.328 126.212 119.914 -0.051 0.000 2.581 566 V HA 0.688 4.808 4.120 0.000 0.000 0.303 566 V C -0.146 175.951 176.094 0.005 0.000 1.041 566 V CA -0.620 61.707 62.300 0.045 0.000 0.907 566 V CB 1.847 33.679 31.823 0.014 0.000 0.994 566 V HN 0.835 nan 8.190 nan 0.000 0.442 567 I N 1.071 121.693 120.570 0.087 0.000 3.074 567 I HA 0.774 4.945 4.170 0.000 0.000 0.310 567 I C -2.985 173.097 176.117 -0.058 0.000 1.153 567 I CA -2.957 58.317 61.300 -0.043 0.000 0.993 567 I CB 2.478 40.525 38.000 0.079 0.000 1.237 567 I HN 0.341 nan 8.210 nan 0.000 0.443 568 P HA 0.116 nan 4.420 nan 0.000 0.272 568 P C -0.774 176.608 177.300 0.138 0.000 1.230 568 P CA -0.090 62.787 63.100 -0.372 0.000 0.788 568 P CB 0.807 31.776 31.700 -1.218 0.000 0.949 569 S N 0.859 116.746 115.700 0.312 0.000 2.651 569 S HA 0.586 5.056 4.470 0.000 0.000 0.291 569 S C 0.671 175.595 174.600 0.541 0.000 1.141 569 S CA -0.310 58.176 58.200 0.477 0.000 1.027 569 S CB 0.615 64.067 63.200 0.421 0.000 1.043 569 S HN 0.367 nan 8.310 nan 0.000 0.530 570 A N 3.139 126.214 122.820 0.424 0.000 2.337 570 A HA 0.418 4.738 4.320 0.000 0.000 0.227 570 A C 0.316 178.034 177.584 0.224 0.000 1.259 570 A CA -0.239 51.981 52.037 0.305 0.000 0.870 570 A CB -0.545 18.543 19.000 0.147 0.000 0.927 570 A HN 0.752 nan 8.150 nan 0.000 0.497 571 I N 2.780 123.492 120.570 0.237 0.000 2.297 571 I HA 0.241 4.411 4.170 0.000 0.000 0.291 571 I C -2.145 174.090 176.117 0.197 0.000 1.033 571 I CA -2.041 59.368 61.300 0.182 0.000 1.253 571 I CB 1.657 39.748 38.000 0.152 0.000 1.396 571 I HN 0.152 nan 8.210 nan 0.000 0.476 572 P HA 0.209 nan 4.420 nan 0.000 0.281 572 P C -0.514 176.896 177.300 0.184 0.000 1.249 572 P CA -0.302 62.899 63.100 0.168 0.000 0.810 572 P CB 1.220 33.006 31.700 0.143 0.000 1.008 573 T N -1.582 113.039 114.554 0.111 0.000 2.922 573 T HA 0.255 4.605 4.350 0.000 0.000 0.285 573 T C -0.079 174.677 174.700 0.094 0.000 1.005 573 T CA -0.718 61.403 62.100 0.035 0.000 1.061 573 T CB 0.781 69.565 68.868 -0.141 0.000 1.007 573 T HN 0.297 nan 8.240 nan 0.000 0.502 574 D N 2.359 122.836 120.400 0.128 0.000 2.280 574 D HA 0.248 4.888 4.640 0.000 0.000 0.243 574 D C -1.272 175.065 176.300 0.062 0.000 1.129 574 D CA -2.317 51.747 54.000 0.107 0.000 0.848 574 D CB 1.863 42.741 40.800 0.131 0.000 1.107 574 D HN 0.301 nan 8.370 nan 0.000 0.471 575 P HA 0.008 nan 4.420 nan 0.000 0.227 575 P C 0.635 177.955 177.300 0.035 0.000 1.161 575 P CA 0.390 63.514 63.100 0.040 0.000 0.788 575 P CB 0.598 32.324 31.700 0.043 0.000 0.822 576 R N -0.451 120.072 120.500 0.039 0.000 2.466 576 R HA 0.243 4.583 4.340 0.000 0.000 0.279 576 R C 0.658 176.977 176.300 0.033 0.000 0.976 576 R CA 0.072 56.191 56.100 0.032 0.000 1.081 576 R CB -0.318 30.000 30.300 0.030 0.000 1.215 576 R HN 0.144 nan 8.270 nan 0.000 0.546 577 N N -0.257 118.468 118.700 0.042 0.000 2.577 577 N HA 0.056 4.796 4.740 0.000 0.000 0.285 577 N C -1.154 174.389 175.510 0.055 0.000 1.658 577 N CA -0.130 52.947 53.050 0.046 0.000 0.865 577 N CB 0.949 39.469 38.487 0.055 0.000 1.419 577 N HN -0.145 nan 8.380 nan 0.000 0.495 578 V N 1.371 121.305 119.914 0.033 0.000 2.420 578 V HA 0.267 4.387 4.120 0.000 0.000 0.274 578 V C 1.411 177.515 176.094 0.017 0.000 1.003 578 V CA 1.690 64.001 62.300 0.017 0.000 1.092 578 V CB 0.240 32.062 31.823 -0.001 0.000 1.002 578 V HN 0.717 nan 8.190 nan 0.000 0.473 579 G N 3.687 112.509 108.800 0.036 0.000 2.367 579 G HA2 -0.079 3.881 3.960 0.000 0.000 0.181 579 G HA3 -0.079 3.881 3.960 0.000 0.000 0.181 579 G C 0.480 175.408 174.900 0.047 0.000 1.000 579 G CA -0.230 44.884 45.100 0.023 0.000 0.693 579 G HN 1.134 nan 8.290 nan 0.000 0.480 580 G N -0.258 108.593 108.800 0.084 0.000 2.616 580 G HA2 0.489 4.449 3.960 0.000 0.000 0.268 580 G HA3 0.489 4.449 3.960 0.000 0.000 0.268 580 G C -0.851 174.102 174.900 0.088 0.000 1.213 580 G CA -0.051 45.088 45.100 0.066 0.000 0.926 580 G HN 0.117 nan 8.290 nan 0.000 0.523 581 D N -0.360 120.022 120.400 -0.029 0.000 2.175 581 D HA 0.217 4.857 4.640 0.000 0.000 0.248 581 D C 0.368 176.418 176.300 -0.417 0.000 1.047 581 D CA -0.435 53.475 54.000 -0.149 0.000 0.883 581 D CB 2.204 42.934 40.800 -0.115 0.000 1.180 581 D HN 0.187 nan 8.370 nan 0.000 0.438 582 L N 2.421 123.063 121.223 -0.968 0.000 2.640 582 L HA -0.059 4.281 4.340 0.000 0.000 0.280 582 L C -0.013 176.566 176.870 -0.484 0.000 1.229 582 L CA 0.142 54.250 54.840 -1.220 0.000 0.919 582 L CB 0.002 41.325 42.059 -1.227 0.000 1.168 582 L HN 0.258 nan 8.230 nan 0.000 0.496 583 D N 7.403 127.613 120.400 -0.317 0.000 2.339 583 D HA 0.250 4.890 4.640 0.000 0.000 0.241 583 D C -1.538 174.687 176.300 -0.124 0.000 1.183 583 D CA -1.780 52.123 54.000 -0.162 0.000 0.859 583 D CB 1.126 41.872 40.800 -0.091 0.000 1.067 583 D HN 0.476 nan 8.370 nan 0.000 0.484 584 P HA -0.249 nan 4.420 nan 0.000 0.218 584 P C 0.961 178.233 177.300 -0.046 0.000 1.146 584 P CA 1.056 64.112 63.100 -0.074 0.000 0.820 584 P CB 0.061 31.725 31.700 -0.059 0.000 0.778 585 S N -0.783 114.894 115.700 -0.039 0.000 2.558 585 S HA 0.007 4.478 4.470 0.000 0.000 0.217 585 S C 1.781 176.374 174.600 -0.010 0.000 0.975 585 S CA 0.641 58.828 58.200 -0.021 0.000 0.912 585 S CB -1.004 62.186 63.200 -0.016 0.000 0.776 585 S HN 0.276 nan 8.310 nan 0.000 0.526 586 S N 0.551 116.243 115.700 -0.013 0.000 2.575 586 S HA 0.380 4.851 4.470 0.000 0.000 0.215 586 S C 0.404 175.017 174.600 0.023 0.000 0.966 586 S CA -0.638 57.569 58.200 0.011 0.000 0.911 586 S CB -0.641 62.571 63.200 0.021 0.000 0.780 586 S HN 0.535 nan 8.310 nan 0.000 0.514 587 I N 3.052 123.625 120.570 0.006 0.000 2.441 587 I HA 0.320 4.490 4.170 0.000 0.000 0.287 587 I C -2.453 173.678 176.117 0.023 0.000 1.049 587 I CA -2.445 58.866 61.300 0.018 0.000 1.381 587 I CB 0.959 38.957 38.000 -0.004 0.000 1.409 587 I HN 0.004 nan 8.210 nan 0.000 0.523 588 P HA 0.093 nan 4.420 nan 0.000 0.275 588 P C -0.093 177.214 177.300 0.011 0.000 1.227 588 P CA -0.258 62.855 63.100 0.022 0.000 0.781 588 P CB 0.737 32.451 31.700 0.024 0.000 0.906 589 D N 2.072 122.474 120.400 0.003 0.000 2.117 589 D HA -0.148 4.492 4.640 0.000 0.000 0.197 589 D C 1.376 177.670 176.300 -0.010 0.000 0.987 589 D CA 1.512 55.511 54.000 -0.002 0.000 0.829 589 D CB -0.053 40.745 40.800 -0.004 0.000 0.961 589 D HN 0.449 nan 8.370 nan 0.000 0.460 590 K N 0.557 120.947 120.400 -0.017 0.000 2.209 590 K HA -0.149 4.171 4.320 0.000 0.000 0.204 590 K C 2.008 178.578 176.600 -0.050 0.000 1.048 590 K CA 0.725 56.993 56.287 -0.032 0.000 0.940 590 K CB 0.020 32.499 32.500 -0.036 0.000 0.729 590 K HN 0.212 nan 8.250 nan 0.000 0.451 591 E N 0.699 120.880 120.200 -0.032 0.000 2.158 591 E HA -0.194 4.156 4.350 0.000 0.000 0.191 591 E C 2.050 178.621 176.600 -0.049 0.000 0.982 591 E CA 0.593 56.965 56.400 -0.047 0.000 0.823 591 E CB 0.225 29.942 29.700 0.028 0.000 0.766 591 E HN 0.080 nan 8.360 nan 0.000 0.468 592 Q N 0.592 120.388 119.800 -0.007 0.000 2.135 592 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 592 Q C 1.824 177.813 176.000 -0.018 0.000 0.981 592 Q CA 1.853 57.663 55.803 0.012 0.000 0.856 592 Q CB -0.437 28.311 28.738 0.018 0.000 0.902 592 Q HN 0.348 nan 8.270 nan 0.000 0.425 593 A N 0.442 123.239 122.820 -0.039 0.000 1.972 593 A HA -0.095 4.225 4.320 0.000 0.000 0.219 593 A C 1.688 179.226 177.584 -0.077 0.000 1.169 593 A CA 1.430 53.442 52.037 -0.041 0.000 0.635 593 A CB -0.819 18.160 19.000 -0.034 0.000 0.810 593 A HN 0.587 nan 8.150 nan 0.000 0.446 594 I N -4.402 116.059 120.570 -0.181 0.000 3.874 594 I HA 0.344 4.514 4.170 0.000 0.000 0.331 594 I C 0.161 176.030 176.117 -0.413 0.000 1.489 594 I CA 0.146 61.230 61.300 -0.360 0.000 1.187 594 I CB 0.535 38.073 38.000 -0.770 0.000 1.150 594 I HN -0.030 nan 8.210 nan 0.000 0.412 595 S N 1.490 117.081 115.700 -0.182 0.000 2.741 595 S HA 0.541 5.011 4.470 0.000 0.000 0.247 595 S C 0.857 175.601 174.600 0.239 0.000 1.050 595 S CA -0.364 57.788 58.200 -0.080 0.000 1.025 595 S CB 0.349 63.557 63.200 0.014 0.000 0.897 595 S HN 0.609 nan 8.310 nan 0.000 0.508 596 A N 1.540 124.456 122.820 0.160 0.000 2.386 596 A HA 0.651 4.971 4.320 0.000 0.000 0.248 596 A C -0.006 177.663 177.584 0.142 0.000 1.082 596 A CA -0.148 51.964 52.037 0.126 0.000 0.789 596 A CB 0.249 19.289 19.000 0.067 0.000 1.025 596 A HN 0.506 nan 8.150 nan 0.000 0.490 597 L N 1.461 122.688 121.223 0.006 0.000 2.344 597 L HA 0.423 4.763 4.340 0.000 0.000 0.272 597 L C -2.024 174.719 176.870 -0.212 0.000 1.035 597 L CA -1.905 52.857 54.840 -0.129 0.000 0.807 597 L CB 1.071 43.000 42.059 -0.217 0.000 1.237 597 L HN 0.498 nan 8.230 nan 0.000 0.442 598 P HA 0.089 nan 4.420 nan 0.000 0.274 598 P C -1.196 175.812 177.300 -0.487 0.000 1.246 598 P CA -0.374 62.581 63.100 -0.242 0.000 0.795 598 P CB 0.470 32.106 31.700 -0.106 0.000 1.006 599 D N 0.724 120.964 120.400 -0.267 0.000 2.347 599 D HA 0.131 4.771 4.640 0.000 0.000 0.235 599 D C -0.768 175.478 176.300 -0.089 0.000 1.149 599 D CA -0.165 53.690 54.000 -0.243 0.000 0.850 599 D CB -0.162 40.572 40.800 -0.111 0.000 1.061 599 D HN 0.079 nan 8.370 nan 0.000 0.487 600 Y N 1.390 121.671 120.300 -0.031 0.000 2.304 600 Y HA 0.461 5.011 4.550 0.000 0.000 0.327 600 Y C 0.937 176.827 175.900 -0.017 0.000 1.209 600 Y CA -1.769 56.318 58.100 -0.021 0.000 1.299 600 Y CB 0.412 38.893 38.460 0.036 0.000 1.249 600 Y HN 0.349 nan 8.280 nan 0.000 0.519 601 A N 1.064 123.955 122.820 0.119 0.000 2.401 601 A HA 0.423 4.743 4.320 0.000 0.000 0.259 601 A C 0.671 178.355 177.584 0.166 0.000 1.103 601 A CA 0.010 52.094 52.037 0.078 0.000 0.789 601 A CB -0.021 18.967 19.000 -0.020 0.000 1.035 601 A HN 0.841 nan 8.150 nan 0.000 0.491 602 S N 1.023 116.807 115.700 0.139 0.000 2.540 602 S HA 0.186 4.657 4.470 0.000 0.000 0.218 602 S C 0.341 175.016 174.600 0.125 0.000 0.977 602 S CA -0.212 58.069 58.200 0.135 0.000 0.918 602 S CB 0.196 63.449 63.200 0.089 0.000 0.806 602 S HN 0.685 nan 8.310 nan 0.000 0.496 603 Q N 2.124 122.008 119.800 0.140 0.000 2.375 603 Q HA 0.517 4.858 4.340 0.000 0.000 0.271 603 Q C -2.816 173.284 176.000 0.167 0.000 1.074 603 Q CA -2.254 53.615 55.803 0.110 0.000 0.808 603 Q CB 1.732 30.514 28.738 0.074 0.000 1.327 603 Q HN 0.153 nan 8.270 nan 0.000 0.441 604 P HA 0.030 nan 4.420 nan 0.000 0.271 604 P C -0.046 177.348 177.300 0.157 0.000 1.233 604 P CA 0.055 63.213 63.100 0.096 0.000 0.795 604 P CB 0.589 32.277 31.700 -0.019 0.000 0.936 605 G N 0.000 108.908 108.800 0.180 0.000 5.446 605 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 605 G CA 0.000 45.186 45.100 0.143 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925