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 1zm3_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 0.000 176.338 176.600 -0.437 0.000 1.382 399 E CA 0.000 56.217 56.400 -0.306 0.000 0.976 399 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 400 F N 0.873 120.784 119.950 -0.064 0.000 2.661 400 F HA 0.299 4.827 4.527 0.000 0.000 0.306 400 F C 1.589 177.379 175.800 -0.017 0.000 1.094 400 F CA -0.135 57.812 58.000 -0.088 0.000 1.254 400 F CB 0.823 39.705 39.000 -0.197 0.000 1.040 400 F HN 0.565 nan 8.300 nan 0.000 0.562 401 L N 0.085 121.411 121.223 0.172 0.000 2.627 401 L HA 0.323 4.663 4.340 0.000 0.000 0.232 401 L C 1.377 178.433 176.870 0.309 0.000 1.150 401 L CA 0.190 55.195 54.840 0.274 0.000 0.917 401 L CB -1.100 41.069 42.059 0.182 0.000 1.104 401 L HN 0.304 nan 8.230 nan 0.000 0.445 402 G N 1.333 110.231 108.800 0.163 0.000 2.697 402 G HA2 -0.269 3.691 3.960 0.000 0.000 0.240 402 G HA3 -0.269 3.691 3.960 0.000 0.000 0.240 402 G C -0.851 174.101 174.900 0.086 0.000 1.346 402 G CA -0.030 45.124 45.100 0.090 0.000 0.887 402 G HN 0.473 nan 8.290 nan 0.000 0.569 403 D N -1.286 119.144 120.400 0.050 0.000 2.419 403 D HA 0.709 5.349 4.640 0.000 0.000 0.234 403 D C 0.629 176.960 176.300 0.052 0.000 1.014 403 D CA 0.089 54.120 54.000 0.051 0.000 0.919 403 D CB 1.417 42.232 40.800 0.025 0.000 1.366 403 D HN 1.980 nan 8.370 nan 0.000 0.490 404 G N -0.921 107.914 108.800 0.059 0.000 2.542 404 G HA2 0.521 4.481 3.960 0.000 0.000 0.223 404 G HA3 0.521 4.481 3.960 0.000 0.000 0.223 404 G C 0.355 175.294 174.900 0.064 0.000 1.041 404 G CA 0.367 45.499 45.100 0.053 0.000 0.928 404 G HN 1.522 nan 8.290 nan 0.000 0.558 405 G N -0.032 108.805 108.800 0.062 0.000 2.907 405 G HA2 0.304 4.264 3.960 0.000 0.000 0.686 405 G HA3 0.304 4.264 3.960 0.000 0.000 0.686 405 G C -0.358 174.583 174.900 0.069 0.000 1.115 405 G CA -0.056 45.076 45.100 0.053 0.000 0.760 405 G HN 0.860 nan 8.290 nan 0.000 0.620 406 D N -0.281 120.144 120.400 0.042 0.000 2.648 406 D HA 0.250 4.890 4.640 0.000 0.000 0.229 406 D C 0.890 177.208 176.300 0.030 0.000 1.119 406 D CA 0.452 54.469 54.000 0.029 0.000 0.850 406 D CB 0.837 41.616 40.800 -0.035 0.000 1.169 406 D HN 0.467 nan 8.370 nan 0.000 0.489 407 V N 2.353 122.313 119.914 0.076 0.000 2.439 407 V HA 0.521 4.641 4.120 0.000 0.000 0.282 407 V C 0.318 176.330 176.094 -0.136 0.000 1.039 407 V CA -0.296 62.010 62.300 0.011 0.000 0.913 407 V CB 1.260 33.102 31.823 0.030 0.000 0.983 407 V HN 0.789 nan 8.190 nan 0.000 0.460 408 S N 3.984 119.499 115.700 -0.309 0.000 2.618 408 S HA 0.800 5.270 4.470 0.000 0.000 0.277 408 S C -1.242 173.008 174.600 -0.584 0.000 1.138 408 S CA -0.752 57.215 58.200 -0.388 0.000 0.844 408 S CB 1.732 64.829 63.200 -0.172 0.000 1.127 408 S HN 0.234 nan 8.310 nan 0.000 0.474 409 F N 1.376 121.361 119.950 0.058 0.000 2.411 409 F HA 0.754 5.281 4.527 0.000 0.000 0.352 409 F C 0.726 176.555 175.800 0.049 0.000 1.123 409 F CA -0.357 57.673 58.000 0.050 0.000 1.044 409 F CB 1.936 40.967 39.000 0.051 0.000 1.135 409 F HN 0.714 nan 8.300 nan 0.000 0.461 410 S N 1.212 117.028 115.700 0.194 0.000 2.568 410 S HA 0.302 4.772 4.470 0.000 0.000 0.293 410 S C 0.776 175.452 174.600 0.127 0.000 1.089 410 S CA -0.333 57.946 58.200 0.132 0.000 0.945 410 S CB 1.847 65.097 63.200 0.082 0.000 1.077 410 S HN 0.725 nan 8.310 nan 0.000 0.485 411 T N 1.474 116.087 114.554 0.098 0.000 2.915 411 T HA -0.041 4.309 4.350 0.000 0.000 0.269 411 T C 1.804 176.547 174.700 0.072 0.000 1.071 411 T CA 1.605 63.752 62.100 0.079 0.000 1.132 411 T CB -0.313 68.592 68.868 0.062 0.000 0.878 411 T HN 0.605 nan 8.240 nan 0.000 0.479 412 R N 0.109 120.652 120.500 0.071 0.000 2.189 412 R HA 0.231 4.571 4.340 0.000 0.000 0.223 412 R C 0.843 177.188 176.300 0.076 0.000 1.092 412 R CA 1.027 57.165 56.100 0.064 0.000 0.989 412 R CB -0.136 30.197 30.300 0.055 0.000 0.876 412 R HN 0.482 nan 8.270 nan 0.000 0.457 413 G N -2.297 106.560 108.800 0.095 0.000 2.347 413 G HA2 -0.053 3.907 3.960 0.000 0.000 0.321 413 G HA3 -0.053 3.907 3.960 0.000 0.000 0.321 413 G C -1.282 173.694 174.900 0.127 0.000 1.412 413 G CA -0.612 44.557 45.100 0.114 0.000 0.990 413 G HN -0.012 nan 8.290 nan 0.000 0.637 414 T N 2.546 117.193 114.554 0.155 0.000 2.761 414 T HA 0.402 4.752 4.350 0.000 0.000 0.296 414 T C 0.276 175.026 174.700 0.084 0.000 0.934 414 T CA -0.223 61.945 62.100 0.113 0.000 1.091 414 T CB 1.129 70.084 68.868 0.145 0.000 0.896 414 T HN 0.473 nan 8.240 nan 0.000 0.515 415 Q N 3.451 123.255 119.800 0.007 0.000 2.289 415 Q HA 0.095 4.436 4.340 0.000 0.000 0.273 415 Q C 0.460 176.502 176.000 0.070 0.000 1.029 415 Q CA 0.153 55.973 55.803 0.028 0.000 0.896 415 Q CB 0.143 28.874 28.738 -0.011 0.000 1.182 415 Q HN 0.626 nan 8.270 nan 0.000 0.385 416 N N 2.202 120.971 118.700 0.115 0.000 2.726 416 N HA -0.191 4.550 4.740 0.000 0.000 0.253 416 N C -1.386 174.313 175.510 0.315 0.000 1.059 416 N CA 0.610 53.753 53.050 0.156 0.000 0.701 416 N CB -0.761 37.798 38.487 0.120 0.000 0.899 416 N HN 0.766 nan 8.380 nan 0.000 0.548 417 W N 1.794 123.104 121.300 0.016 0.000 1.982 417 W HA 0.119 4.779 4.660 0.000 0.000 0.299 417 W C 0.021 176.564 176.519 0.039 0.000 1.011 417 W CA -0.188 57.176 57.345 0.031 0.000 1.324 417 W CB 0.354 29.839 29.460 0.041 0.000 1.372 417 W HN 0.135 nan 8.180 nan 0.000 0.323 418 T N -1.502 112.972 114.554 -0.133 0.000 2.754 418 T HA 0.159 4.509 4.350 0.000 0.000 0.286 418 T C 1.025 175.534 174.700 -0.318 0.000 0.997 418 T CA -0.420 61.588 62.100 -0.153 0.000 0.982 418 T CB 1.905 70.713 68.868 -0.101 0.000 1.027 418 T HN 0.037 nan 8.240 nan 0.000 0.529 419 V N 1.285 121.084 119.914 -0.191 0.000 2.358 419 V HA -0.107 4.014 4.120 0.000 0.000 0.246 419 V C 2.786 178.746 176.094 -0.223 0.000 1.047 419 V CA 1.923 64.109 62.300 -0.190 0.000 1.035 419 V CB -1.045 30.721 31.823 -0.094 0.000 0.658 419 V HN 0.821 nan 8.190 nan 0.000 0.452 420 E N 0.216 120.312 120.200 -0.173 0.000 2.049 420 E HA -0.266 4.084 4.350 0.000 0.000 0.198 420 E C 2.250 178.721 176.600 -0.215 0.000 1.007 420 E CA 1.743 58.053 56.400 -0.150 0.000 0.809 420 E CB -0.513 29.123 29.700 -0.106 0.000 0.749 420 E HN 0.496 nan 8.360 nan 0.000 0.450 421 R N 0.335 120.653 120.500 -0.305 0.000 2.091 421 R HA -0.100 4.240 4.340 0.000 0.000 0.238 421 R C 2.421 178.401 176.300 -0.533 0.000 1.136 421 R CA 1.139 57.009 56.100 -0.384 0.000 0.959 421 R CB -0.446 29.579 30.300 -0.458 0.000 0.856 421 R HN 0.248 nan 8.270 nan 0.000 0.437 422 L N 1.003 121.775 121.223 -0.751 0.000 1.990 422 L HA -0.238 4.102 4.340 0.000 0.000 0.213 422 L C 2.123 178.880 176.870 -0.189 0.000 1.072 422 L CA 1.813 56.319 54.840 -0.557 0.000 0.755 422 L CB -0.477 41.341 42.059 -0.401 0.000 0.889 422 L HN 0.389 nan 8.230 nan 0.000 0.432 423 L N -0.465 120.664 121.223 -0.157 0.000 2.079 423 L HA -0.292 4.049 4.340 0.000 0.000 0.210 423 L C 2.716 179.584 176.870 -0.003 0.000 1.081 423 L CA 1.731 56.539 54.840 -0.053 0.000 0.752 423 L CB -0.674 41.349 42.059 -0.061 0.000 0.896 423 L HN 0.510 nan 8.230 nan 0.000 0.433 424 Q N 0.430 120.198 119.800 -0.053 0.000 2.046 424 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 424 Q C 2.324 178.329 176.000 0.010 0.000 0.975 424 Q CA 1.743 57.533 55.803 -0.022 0.000 0.836 424 Q CB -0.090 28.622 28.738 -0.044 0.000 0.896 424 Q HN 0.471 nan 8.270 nan 0.000 0.428 425 A N 0.106 122.930 122.820 0.006 0.000 1.972 425 A HA -0.241 4.079 4.320 0.000 0.000 0.219 425 A C 1.791 179.400 177.584 0.041 0.000 1.169 425 A CA 1.813 53.889 52.037 0.064 0.000 0.635 425 A CB -0.924 18.175 19.000 0.164 0.000 0.810 425 A HN 0.713 nan 8.150 nan 0.000 0.446 426 H N -0.486 118.566 119.070 -0.029 0.000 2.299 426 H HA -0.062 4.495 4.556 0.000 0.000 0.302 426 H C 2.244 177.564 175.328 -0.013 0.000 1.078 426 H CA 1.964 57.993 56.048 -0.031 0.000 1.323 426 H CB -0.200 29.593 29.762 0.051 0.000 1.381 426 H HN 0.403 nan 8.280 nan 0.000 0.498 427 R N 0.217 120.733 120.500 0.028 0.000 2.094 427 R HA -0.192 4.148 4.340 0.000 0.000 0.239 427 R C 2.343 178.614 176.300 -0.047 0.000 1.137 427 R CA 2.275 58.365 56.100 -0.016 0.000 0.943 427 R CB -0.134 30.189 30.300 0.040 0.000 0.850 427 R HN 0.572 nan 8.270 nan 0.000 0.433 428 Q N -0.043 119.751 119.800 -0.010 0.000 2.226 428 Q HA -0.143 4.198 4.340 0.000 0.000 0.204 428 Q C 2.156 178.185 176.000 0.048 0.000 0.975 428 Q CA 1.082 56.901 55.803 0.026 0.000 0.866 428 Q CB 0.021 28.789 28.738 0.051 0.000 0.915 428 Q HN 0.411 nan 8.270 nan 0.000 0.440 429 L N 0.273 121.456 121.223 -0.067 0.000 2.240 429 L HA -0.118 4.223 4.340 0.000 0.000 0.211 429 L C 2.065 178.925 176.870 -0.017 0.000 1.106 429 L CA 0.840 55.608 54.840 -0.120 0.000 0.793 429 L CB -0.018 41.705 42.059 -0.560 0.000 0.927 429 L HN 0.201 nan 8.230 nan 0.000 0.446 430 E N -0.035 120.097 120.200 -0.114 0.000 2.107 430 E HA -0.188 4.162 4.350 0.000 0.000 0.191 430 E C 1.826 178.427 176.600 0.003 0.000 0.982 430 E CA 0.837 57.201 56.400 -0.060 0.000 0.809 430 E CB 0.046 29.667 29.700 -0.132 0.000 0.756 430 E HN 0.537 nan 8.360 nan 0.000 0.459 431 E N 0.546 120.752 120.200 0.010 0.000 2.265 431 E HA -0.130 4.220 4.350 0.000 0.000 0.196 431 E C 1.494 178.128 176.600 0.056 0.000 0.996 431 E CA 0.529 56.946 56.400 0.029 0.000 0.832 431 E CB 0.068 29.785 29.700 0.028 0.000 0.756 431 E HN 0.059 nan 8.360 nan 0.000 0.491 432 R N -0.222 120.345 120.500 0.113 0.000 2.393 432 R HA 0.116 4.456 4.340 0.000 0.000 0.244 432 R C 0.716 177.041 176.300 0.041 0.000 0.920 432 R CA 0.547 56.733 56.100 0.143 0.000 1.076 432 R CB 0.892 31.398 30.300 0.342 0.000 1.119 432 R HN 0.220 nan 8.270 nan 0.000 0.524 433 G N 1.254 110.059 108.800 0.008 0.000 2.204 433 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 433 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 433 G C -0.515 174.272 174.900 -0.187 0.000 1.062 433 G CA -0.096 44.950 45.100 -0.090 0.000 0.798 433 G HN 0.312 nan 8.290 nan 0.000 0.496 434 Y N -1.889 118.384 120.300 -0.046 0.000 2.549 434 Y HA 0.741 5.291 4.550 0.000 0.000 0.339 434 Y C 0.426 176.350 175.900 0.041 0.000 1.053 434 Y CA -0.708 57.372 58.100 -0.034 0.000 1.105 434 Y CB 2.437 40.821 38.460 -0.127 0.000 1.258 434 Y HN 0.412 nan 8.280 nan 0.000 0.478 435 V N 2.782 122.874 119.914 0.297 0.000 3.007 435 V HA 0.505 4.625 4.120 0.000 0.000 0.311 435 V C -1.623 174.643 176.094 0.288 0.000 1.120 435 V CA -1.023 61.423 62.300 0.243 0.000 0.980 435 V CB 1.866 33.711 31.823 0.036 0.000 1.033 435 V HN 0.584 nan 8.190 nan 0.000 0.429 436 F N 5.520 125.459 119.950 -0.018 0.000 2.412 436 F HA 0.565 5.092 4.527 0.000 0.000 0.348 436 F C 0.636 176.284 175.800 -0.254 0.000 1.102 436 F CA 0.496 58.185 58.000 -0.518 0.000 1.196 436 F CB 1.782 40.458 39.000 -0.541 0.000 1.144 436 F HN 0.386 nan 8.300 nan 0.000 0.541 437 V N 2.198 121.508 119.914 -1.007 0.000 3.451 437 V HA 0.760 4.881 4.120 0.000 0.000 0.288 437 V C 0.414 176.068 176.094 -0.733 0.000 1.502 437 V CA 0.415 62.326 62.300 -0.647 0.000 1.026 437 V CB -0.205 31.516 31.823 -0.170 0.000 0.840 437 V HN 1.256 nan 8.190 nan 0.000 0.437 438 G N -0.893 107.129 108.800 -1.297 0.000 2.320 438 G HA2 0.434 4.394 3.960 0.000 0.000 0.297 438 G HA3 0.434 4.394 3.960 0.000 0.000 0.297 438 G C -2.178 172.550 174.900 -0.287 0.000 1.344 438 G CA -0.675 44.048 45.100 -0.628 0.000 0.851 438 G HN 0.071 nan 8.290 nan 0.000 0.567 439 Y N -0.410 119.955 120.300 0.108 0.000 2.487 439 Y HA 0.735 5.285 4.550 0.000 0.000 0.337 439 Y C 0.191 176.188 175.900 0.161 0.000 1.076 439 Y CA -0.331 57.901 58.100 0.220 0.000 1.115 439 Y CB 2.453 41.046 38.460 0.221 0.000 1.235 439 Y HN 0.799 nan 8.280 nan 0.000 0.468 440 H N 0.364 119.578 119.070 0.240 0.000 2.924 440 H HA 0.581 5.137 4.556 0.000 0.000 0.333 440 H C -0.650 174.733 175.328 0.091 0.000 0.979 440 H CA -0.647 55.440 56.048 0.065 0.000 1.326 440 H CB 0.979 30.755 29.762 0.023 0.000 1.600 440 H HN 0.825 nan 8.280 nan 0.000 0.520 441 G N 2.780 111.370 108.800 -0.350 0.000 2.371 441 G HA2 0.526 4.486 3.960 0.000 0.000 0.326 441 G HA3 0.526 4.486 3.960 0.000 0.000 0.326 441 G C -0.793 173.888 174.900 -0.365 0.000 1.127 441 G CA -0.022 44.944 45.100 -0.222 0.000 0.885 441 G HN 0.731 nan 8.290 nan 0.000 0.477 442 T N -0.377 114.073 114.554 -0.174 0.000 2.661 442 T HA 0.492 4.842 4.350 0.000 0.000 0.303 442 T C -1.372 173.337 174.700 0.015 0.000 1.658 442 T CA -0.668 61.394 62.100 -0.064 0.000 0.974 442 T CB 0.157 68.969 68.868 -0.094 0.000 1.857 442 T HN 0.888 nan 8.240 nan 0.000 0.475 443 F N 2.286 122.217 119.950 -0.031 0.000 2.389 443 F HA 0.564 5.091 4.527 0.000 0.000 0.337 443 F C 1.692 177.461 175.800 -0.051 0.000 1.112 443 F CA -1.138 56.842 58.000 -0.034 0.000 1.192 443 F CB -0.233 38.765 39.000 -0.004 0.000 1.185 443 F HN 0.509 nan 8.300 nan 0.000 0.552 444 L N 0.216 121.519 121.223 0.134 0.000 2.011 444 L HA -0.279 4.061 4.340 0.000 0.000 0.225 444 L C 2.348 179.246 176.870 0.048 0.000 1.084 444 L CA 2.076 56.957 54.840 0.069 0.000 0.791 444 L CB -0.739 41.425 42.059 0.176 0.000 0.898 444 L HN 0.685 nan 8.230 nan 0.000 0.440 445 E N 0.153 120.475 120.200 0.204 0.000 2.049 445 E HA -0.234 4.116 4.350 0.000 0.000 0.198 445 E C 2.221 178.741 176.600 -0.134 0.000 1.007 445 E CA 1.689 58.181 56.400 0.154 0.000 0.809 445 E CB -0.504 29.432 29.700 0.393 0.000 0.749 445 E HN 0.505 nan 8.360 nan 0.000 0.450 446 A N 1.019 123.414 122.820 -0.709 0.000 1.873 446 A HA -0.197 4.123 4.320 0.000 0.000 0.218 446 A C 2.405 179.760 177.584 -0.383 0.000 1.193 446 A CA 2.632 54.203 52.037 -0.778 0.000 0.629 446 A CB -1.247 16.897 19.000 -1.427 0.000 0.826 446 A HN 0.308 nan 8.150 nan 0.000 0.447 447 A N -0.777 121.771 122.820 -0.454 0.000 1.859 447 A HA -0.354 3.966 4.320 0.000 0.000 0.218 447 A C 2.169 179.569 177.584 -0.307 0.000 1.209 447 A CA 2.835 54.510 52.037 -0.603 0.000 0.639 447 A CB -0.980 17.193 19.000 -1.378 0.000 0.835 447 A HN 0.658 nan 8.150 nan 0.000 0.450 448 Q N 0.011 119.821 119.800 0.017 0.000 2.082 448 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 448 Q C 2.232 178.446 176.000 0.358 0.000 1.002 448 Q CA 2.964 59.084 55.803 0.527 0.000 0.868 448 Q CB -0.666 28.314 28.738 0.403 0.000 0.931 448 Q HN 0.631 nan 8.270 nan 0.000 0.414 449 S N -0.928 114.853 115.700 0.135 0.000 2.359 449 S HA -0.167 4.303 4.470 0.000 0.000 0.223 449 S C 1.869 176.507 174.600 0.063 0.000 1.039 449 S CA 1.586 59.842 58.200 0.092 0.000 1.042 449 S CB -0.463 62.744 63.200 0.013 0.000 0.915 449 S HN 0.509 nan 8.310 nan 0.000 0.439 450 I N 0.929 121.496 120.570 -0.006 0.000 2.179 450 I HA -0.132 4.039 4.170 0.000 0.000 0.242 450 I C 2.330 178.409 176.117 -0.064 0.000 1.088 450 I CA 1.190 62.457 61.300 -0.054 0.000 1.357 450 I CB -0.510 37.446 38.000 -0.074 0.000 1.051 450 I HN 0.215 nan 8.210 nan 0.000 0.409 451 V N 0.052 119.927 119.914 -0.064 0.000 2.515 451 V HA -0.183 3.937 4.120 0.000 0.000 0.250 451 V C 0.465 176.253 176.094 -0.511 0.000 1.058 451 V CA 1.401 63.528 62.300 -0.288 0.000 1.064 451 V CB -0.537 31.083 31.823 -0.338 0.000 0.675 451 V HN 0.209 nan 8.190 nan 0.000 0.461 452 F N -0.003 119.986 119.950 0.065 0.000 2.366 452 F HA 0.698 5.226 4.527 0.000 0.000 0.357 452 F C 0.847 176.664 175.800 0.028 0.000 1.107 452 F CA 0.345 58.371 58.000 0.043 0.000 1.208 452 F CB 1.169 40.194 39.000 0.042 0.000 1.464 452 F HN 0.020 nan 8.300 nan 0.000 0.501 453 G N 0.192 109.059 108.800 0.111 0.000 2.738 453 G HA2 0.286 4.246 3.960 0.000 0.000 0.195 453 G HA3 0.286 4.246 3.960 0.000 0.000 0.195 453 G C 0.416 175.327 174.900 0.019 0.000 1.001 453 G CA 0.051 45.195 45.100 0.074 0.000 0.759 453 G HN 1.273 nan 8.290 nan 0.000 0.494 454 G N -1.152 107.640 108.800 -0.013 0.000 2.846 454 G HA2 0.169 4.129 3.960 0.000 0.000 0.660 454 G HA3 0.169 4.129 3.960 0.000 0.000 0.660 454 G C -0.010 174.835 174.900 -0.093 0.000 1.464 454 G CA -0.122 44.943 45.100 -0.058 0.000 0.891 454 G HN 1.384 nan 8.290 nan 0.000 0.552 455 V N 2.939 122.752 119.914 -0.168 0.000 2.555 455 V HA 0.592 4.713 4.120 0.000 0.000 0.286 455 V C 0.438 176.466 176.094 -0.112 0.000 1.044 455 V CA 0.155 62.306 62.300 -0.248 0.000 1.026 455 V CB 0.925 32.393 31.823 -0.592 0.000 0.981 455 V HN 0.879 nan 8.190 nan 0.000 0.480 456 R N 4.010 124.466 120.500 -0.074 0.000 2.522 456 R HA 0.677 5.017 4.340 0.000 0.000 0.283 456 R C -0.422 175.707 176.300 -0.285 0.000 1.074 456 R CA -0.572 55.471 56.100 -0.094 0.000 0.925 456 R CB 1.004 31.251 30.300 -0.087 0.000 1.205 456 R HN 0.674 nan 8.270 nan 0.000 0.436 457 A N 2.749 125.234 122.820 -0.558 0.000 2.409 457 A HA 0.555 4.876 4.320 0.000 0.000 0.246 457 A C -0.223 177.026 177.584 -0.559 0.000 1.099 457 A CA -0.155 51.167 52.037 -1.193 0.000 0.789 457 A CB 0.363 18.465 19.000 -1.496 0.000 1.053 457 A HN 0.698 nan 8.150 nan 0.000 0.503 458 R N -0.049 120.165 120.500 -0.477 0.000 2.983 458 R HA 0.336 4.676 4.340 0.000 0.000 0.290 458 R C -0.796 175.392 176.300 -0.187 0.000 1.327 458 R CA 0.022 55.974 56.100 -0.247 0.000 1.062 458 R CB 0.927 31.132 30.300 -0.158 0.000 1.307 458 R HN 0.862 nan 8.270 nan 0.000 0.389 459 S N 1.945 117.551 115.700 -0.157 0.000 3.727 459 S HA -0.137 4.333 4.470 0.000 0.000 0.444 459 S C 0.093 174.637 174.600 -0.093 0.000 0.867 459 S CA 0.654 58.795 58.200 -0.098 0.000 1.324 459 S CB -0.777 62.386 63.200 -0.061 0.000 0.890 459 S HN 0.519 nan 8.310 nan 0.000 0.599 460 Q N 1.090 120.822 119.800 -0.113 0.000 2.249 460 Q HA 0.362 4.703 4.340 0.000 0.000 0.226 460 Q C 0.248 176.252 176.000 0.006 0.000 0.983 460 Q CA -0.626 55.146 55.803 -0.052 0.000 0.930 460 Q CB 0.504 29.200 28.738 -0.071 0.000 1.193 460 Q HN 0.545 nan 8.270 nan 0.000 0.508 461 D N 1.065 121.496 120.400 0.052 0.000 2.393 461 D HA 0.085 4.726 4.640 0.000 0.000 0.232 461 D C 0.882 177.216 176.300 0.057 0.000 1.192 461 D CA -0.024 54.006 54.000 0.050 0.000 0.882 461 D CB 0.219 41.059 40.800 0.067 0.000 1.038 461 D HN 0.424 nan 8.370 nan 0.000 0.499 462 L N 2.399 123.643 121.223 0.035 0.000 2.351 462 L HA -0.125 4.216 4.340 0.000 0.000 0.220 462 L C 1.022 177.912 176.870 0.034 0.000 1.127 462 L CA 0.860 55.719 54.840 0.033 0.000 0.786 462 L CB -0.184 41.884 42.059 0.014 0.000 0.914 462 L HN 0.394 nan 8.230 nan 0.000 0.443 463 D N 0.559 120.981 120.400 0.037 0.000 2.340 463 D HA 0.101 4.741 4.640 0.000 0.000 0.220 463 D C 0.970 177.301 176.300 0.052 0.000 1.039 463 D CA 0.279 54.300 54.000 0.035 0.000 0.866 463 D CB 0.408 41.228 40.800 0.032 0.000 0.913 463 D HN 0.205 nan 8.370 nan 0.000 0.523 464 A N 1.744 124.609 122.820 0.076 0.000 2.527 464 A HA 0.252 4.572 4.320 0.000 0.000 0.313 464 A C 1.418 179.064 177.584 0.102 0.000 1.410 464 A CA -0.432 51.676 52.037 0.118 0.000 1.060 464 A CB -0.688 18.404 19.000 0.154 0.000 1.137 464 A HN 0.295 nan 8.150 nan 0.000 0.542 465 I N -1.850 118.746 120.570 0.044 0.000 3.083 465 I HA 0.006 4.176 4.170 0.000 0.000 0.273 465 I C 0.386 176.347 176.117 -0.261 0.000 1.297 465 I CA 0.593 61.812 61.300 -0.134 0.000 1.452 465 I CB -0.025 37.810 38.000 -0.275 0.000 1.078 465 I HN 0.649 nan 8.210 nan 0.000 0.484 466 W N 2.931 124.281 121.300 0.082 0.000 2.862 466 W HA 0.338 4.998 4.660 0.000 0.000 0.426 466 W C 0.750 177.355 176.519 0.144 0.000 0.950 466 W CA -0.774 56.623 57.345 0.086 0.000 2.150 466 W CB 0.107 29.639 29.460 0.120 0.000 1.161 466 W HN 0.010 nan 8.180 nan 0.000 0.696 467 R N 1.214 121.894 120.500 0.300 0.000 2.489 467 R HA 0.577 4.917 4.340 0.000 0.000 0.287 467 R C 0.324 176.737 176.300 0.187 0.000 1.053 467 R CA 1.054 57.385 56.100 0.384 0.000 1.036 467 R CB 0.475 31.027 30.300 0.421 0.000 0.966 467 R HN 0.139 nan 8.270 nan 0.000 0.432 468 G N 2.319 111.149 108.800 0.051 0.000 2.341 468 G HA2 0.239 4.199 3.960 0.000 0.000 0.299 468 G HA3 0.239 4.199 3.960 0.000 0.000 0.299 468 G C -2.091 172.298 174.900 -0.853 0.000 1.274 468 G CA -0.804 43.791 45.100 -0.841 0.000 0.853 468 G HN 0.496 nan 8.290 nan 0.000 0.493 469 F N 1.619 120.926 119.950 -1.071 0.000 2.347 469 F HA 0.726 5.253 4.527 0.000 0.000 0.366 469 F C -0.911 174.701 175.800 -0.313 0.000 1.107 469 F CA -1.490 56.137 58.000 -0.622 0.000 1.058 469 F CB 0.632 39.221 39.000 -0.685 0.000 1.236 469 F HN 0.351 nan 8.300 nan 0.000 0.456 470 Y N 6.780 126.770 120.300 -0.515 0.000 2.359 470 Y HA 0.479 5.029 4.550 0.000 0.000 0.330 470 Y C 0.340 175.946 175.900 -0.490 0.000 1.143 470 Y CA -0.319 57.536 58.100 -0.407 0.000 1.318 470 Y CB 0.629 38.897 38.460 -0.320 0.000 1.234 470 Y HN 0.565 nan 8.280 nan 0.000 0.522 471 I N -0.434 120.021 120.570 -0.191 0.000 3.458 471 I HA 1.031 5.202 4.170 0.000 0.000 0.316 471 I C -1.293 174.819 176.117 -0.008 0.000 1.202 471 I CA -1.495 59.748 61.300 -0.096 0.000 0.929 471 I CB 2.052 40.008 38.000 -0.073 0.000 1.340 471 I HN 0.471 nan 8.210 nan 0.000 0.481 472 A N 0.087 122.952 122.820 0.075 0.000 2.547 472 A HA 0.708 5.028 4.320 0.000 0.000 0.297 472 A C 0.340 178.037 177.584 0.190 0.000 1.056 472 A CA -0.165 51.942 52.037 0.116 0.000 0.688 472 A CB 1.036 20.113 19.000 0.128 0.000 1.282 472 A HN 1.283 nan 8.150 nan 0.000 0.400 473 G N 0.086 108.976 108.800 0.150 0.000 2.402 473 G HA2 0.005 3.966 3.960 0.000 0.000 0.216 473 G HA3 0.005 3.966 3.960 0.000 0.000 0.216 473 G C 0.342 175.448 174.900 0.344 0.000 1.162 473 G CA 1.170 46.377 45.100 0.178 0.000 0.777 473 G HN 0.733 nan 8.290 nan 0.000 0.539 474 D N 0.816 121.347 120.400 0.220 0.000 2.336 474 D HA 0.197 4.838 4.640 0.000 0.000 0.249 474 D C -0.798 175.537 176.300 0.058 0.000 1.213 474 D CA -2.468 51.621 54.000 0.149 0.000 0.870 474 D CB 1.790 42.637 40.800 0.079 0.000 1.076 474 D HN 0.056 nan 8.370 nan 0.000 0.483 475 P HA -0.202 nan 4.420 nan 0.000 0.218 475 P C 1.007 178.212 177.300 -0.158 0.000 1.146 475 P CA 0.940 63.703 63.100 -0.561 0.000 0.813 475 P CB 0.252 31.296 31.700 -1.093 0.000 0.778 476 A N 0.243 123.002 122.820 -0.102 0.000 1.877 476 A HA -0.173 4.148 4.320 0.000 0.000 0.216 476 A C 2.229 179.839 177.584 0.044 0.000 1.186 476 A CA 1.647 53.645 52.037 -0.065 0.000 0.620 476 A CB -1.622 17.326 19.000 -0.086 0.000 0.822 476 A HN 0.208 nan 8.150 nan 0.000 0.443 477 L N -0.327 120.937 121.223 0.067 0.000 2.093 477 L HA -0.004 4.336 4.340 0.000 0.000 0.208 477 L C 2.578 179.589 176.870 0.234 0.000 1.085 477 L CA 2.069 56.989 54.840 0.133 0.000 0.755 477 L CB -0.898 41.241 42.059 0.133 0.000 0.904 477 L HN 0.340 nan 8.230 nan 0.000 0.435 478 A N -1.496 121.441 122.820 0.195 0.000 1.898 478 A HA -0.265 4.055 4.320 0.000 0.000 0.216 478 A C 2.292 180.016 177.584 0.233 0.000 1.181 478 A CA 1.452 53.621 52.037 0.220 0.000 0.620 478 A CB -1.209 17.891 19.000 0.165 0.000 0.819 478 A HN 0.585 nan 8.150 nan 0.000 0.442 479 Y N 1.068 121.380 120.300 0.020 0.000 2.173 479 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 479 Y C 2.383 178.262 175.900 -0.035 0.000 1.192 479 Y CA 1.606 59.697 58.100 -0.016 0.000 1.176 479 Y CB -0.597 37.833 38.460 -0.050 0.000 0.969 479 Y HN 0.274 nan 8.280 nan 0.000 0.519 480 G N -1.711 107.151 108.800 0.104 0.000 2.479 480 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 480 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 480 G C 0.935 175.592 174.900 -0.406 0.000 1.115 480 G CA 1.098 46.086 45.100 -0.187 0.000 0.757 480 G HN 0.585 nan 8.290 nan 0.000 0.560 481 Y N 0.157 120.410 120.300 -0.077 0.000 2.457 481 Y HA 0.493 5.043 4.550 0.000 0.000 0.263 481 Y C 2.020 177.849 175.900 -0.118 0.000 1.164 481 Y CA -0.363 57.680 58.100 -0.096 0.000 1.274 481 Y CB 0.356 38.741 38.460 -0.125 0.000 1.097 481 Y HN 0.163 nan 8.280 nan 0.000 0.523 482 A N 2.121 124.897 122.820 -0.074 0.000 3.052 482 A HA 0.325 4.645 4.320 0.000 0.000 0.266 482 A C 0.122 177.633 177.584 -0.122 0.000 1.855 482 A CA 0.108 52.064 52.037 -0.136 0.000 1.473 482 A CB -1.364 17.461 19.000 -0.292 0.000 1.038 482 A HN 0.559 nan 8.150 nan 0.000 0.619 483 Q N -0.350 119.439 119.800 -0.018 0.000 2.736 483 Q HA 0.192 4.532 4.340 0.000 0.000 0.273 483 Q C -1.886 174.127 176.000 0.020 0.000 0.948 483 Q CA -1.109 54.687 55.803 -0.013 0.000 0.854 483 Q CB 0.362 29.060 28.738 -0.067 0.000 1.569 483 Q HN 0.235 nan 8.270 nan 0.000 0.405 484 D N 1.487 121.881 120.400 -0.011 0.000 2.515 484 D HA -0.058 4.582 4.640 0.000 0.000 0.232 484 D C 0.435 176.680 176.300 -0.092 0.000 1.157 484 D CA 0.482 54.423 54.000 -0.098 0.000 0.871 484 D CB 0.851 41.591 40.800 -0.100 0.000 1.200 484 D HN 0.465 nan 8.370 nan 0.000 0.466 485 Q N 0.630 120.348 119.800 -0.136 0.000 2.378 485 Q HA 0.076 4.416 4.340 0.000 0.000 0.216 485 Q C -0.079 175.870 176.000 -0.084 0.000 0.892 485 Q CA 0.586 56.340 55.803 -0.082 0.000 0.931 485 Q CB 0.891 29.593 28.738 -0.059 0.000 1.086 485 Q HN 0.454 nan 8.270 nan 0.000 0.528 486 E N 0.494 120.627 120.200 -0.111 0.000 2.393 486 E HA 0.403 4.753 4.350 0.000 0.000 0.273 486 E C -2.532 174.019 176.600 -0.081 0.000 0.918 486 E CA -1.985 54.364 56.400 -0.085 0.000 0.773 486 E CB 2.355 32.004 29.700 -0.084 0.000 1.275 486 E HN -0.104 nan 8.360 nan 0.000 0.451 487 P HA 0.102 nan 4.420 nan 0.000 0.274 487 P C -0.453 176.819 177.300 -0.046 0.000 1.231 487 P CA -0.260 62.812 63.100 -0.047 0.000 0.790 487 P CB 0.792 32.472 31.700 -0.034 0.000 0.951 488 D N 0.735 121.113 120.400 -0.038 0.000 2.398 488 D HA 0.218 4.858 4.640 0.000 0.000 0.247 488 D C 1.471 177.757 176.300 -0.023 0.000 1.227 488 D CA -0.299 53.682 54.000 -0.031 0.000 0.980 488 D CB 0.313 41.101 40.800 -0.021 0.000 1.106 488 D HN 0.285 nan 8.370 nan 0.000 0.493 489 A N 0.834 123.643 122.820 -0.017 0.000 1.903 489 A HA -0.270 4.051 4.320 0.000 0.000 0.219 489 A C 2.138 179.716 177.584 -0.011 0.000 1.191 489 A CA 1.850 53.879 52.037 -0.013 0.000 0.638 489 A CB -0.739 18.255 19.000 -0.009 0.000 0.823 489 A HN 0.570 nan 8.150 nan 0.000 0.451 490 R N -1.667 118.828 120.500 -0.008 0.000 2.148 490 R HA 0.154 4.494 4.340 0.000 0.000 0.227 490 R C 1.583 177.878 176.300 -0.008 0.000 1.103 490 R CA 1.062 57.158 56.100 -0.006 0.000 0.983 490 R CB -0.524 29.774 30.300 -0.004 0.000 0.874 490 R HN 0.989 nan 8.270 nan 0.000 0.451 491 G N 0.019 108.812 108.800 -0.012 0.000 2.183 491 G HA2 -0.224 3.737 3.960 0.000 0.000 0.168 491 G HA3 -0.224 3.737 3.960 0.000 0.000 0.168 491 G C -0.322 174.569 174.900 -0.014 0.000 1.008 491 G CA -0.137 44.955 45.100 -0.014 0.000 0.677 491 G HN 0.369 nan 8.290 nan 0.000 0.498 492 R N 0.451 120.943 120.500 -0.013 0.000 2.441 492 R HA 0.653 4.994 4.340 0.000 0.000 0.284 492 R C -0.651 175.638 176.300 -0.019 0.000 1.070 492 R CA -0.493 55.601 56.100 -0.011 0.000 1.047 492 R CB 0.990 31.288 30.300 -0.004 0.000 1.016 492 R HN 0.095 nan 8.270 nan 0.000 0.477 493 I N 5.666 126.225 120.570 -0.018 0.000 2.460 493 I HA 0.205 4.375 4.170 0.000 0.000 0.277 493 I C 0.470 176.577 176.117 -0.017 0.000 1.057 493 I CA -0.748 60.537 61.300 -0.026 0.000 1.179 493 I CB 0.715 38.697 38.000 -0.030 0.000 1.329 493 I HN 0.757 nan 8.210 nan 0.000 0.478 494 R N 5.110 125.605 120.500 -0.009 0.000 2.543 494 R HA 0.337 4.677 4.340 0.000 0.000 0.268 494 R C -0.121 176.181 176.300 0.003 0.000 1.067 494 R CA -0.510 55.593 56.100 0.005 0.000 1.142 494 R CB 0.762 31.075 30.300 0.021 0.000 1.110 494 R HN 0.614 nan 8.270 nan 0.000 0.549 495 N N -0.652 118.050 118.700 0.003 0.000 2.326 495 N HA 0.249 4.989 4.740 0.000 0.000 0.239 495 N C 0.118 175.630 175.510 0.003 0.000 1.301 495 N CA -0.568 52.471 53.050 -0.020 0.000 0.909 495 N CB 0.486 38.960 38.487 -0.022 0.000 1.156 495 N HN 0.681 nan 8.380 nan 0.000 0.462 496 G N -1.171 107.608 108.800 -0.035 0.000 3.211 496 G HA2 0.697 4.658 3.960 0.000 0.000 0.167 496 G HA3 0.697 4.658 3.960 0.000 0.000 0.167 496 G C -1.540 173.342 174.900 -0.030 0.000 1.212 496 G CA -0.551 44.545 45.100 -0.007 0.000 0.928 496 G HN 0.844 nan 8.290 nan 0.000 0.607 497 A N -1.165 121.615 122.820 -0.067 0.000 2.539 497 A HA 0.727 5.047 4.320 0.000 0.000 0.296 497 A C -1.376 176.176 177.584 -0.054 0.000 1.073 497 A CA -0.502 51.503 52.037 -0.053 0.000 0.700 497 A CB 1.432 20.354 19.000 -0.129 0.000 1.296 497 A HN 0.571 nan 8.150 nan 0.000 0.405 498 L N 1.921 123.168 121.223 0.040 0.000 2.282 498 L HA 0.461 4.801 4.340 0.000 0.000 0.288 498 L C -1.292 175.693 176.870 0.193 0.000 1.033 498 L CA -0.774 54.139 54.840 0.121 0.000 0.807 498 L CB 1.282 43.443 42.059 0.170 0.000 1.209 498 L HN 0.552 nan 8.230 nan 0.000 0.423 499 L N 4.537 125.899 121.223 0.233 0.000 2.334 499 L HA 0.489 4.829 4.340 0.000 0.000 0.276 499 L C 0.015 177.091 176.870 0.343 0.000 1.014 499 L CA -0.389 54.601 54.840 0.251 0.000 0.815 499 L CB 1.751 43.937 42.059 0.211 0.000 1.268 499 L HN 0.443 nan 8.230 nan 0.000 0.428 500 R N 1.585 122.263 120.500 0.298 0.000 2.207 500 R HA 0.559 4.899 4.340 0.000 0.000 0.334 500 R C -1.037 175.432 176.300 0.280 0.000 1.013 500 R CA -0.579 55.678 56.100 0.261 0.000 0.858 500 R CB 1.269 31.716 30.300 0.244 0.000 1.094 500 R HN 0.318 nan 8.270 nan 0.000 0.457 501 V N 5.068 125.084 119.914 0.171 0.000 2.407 501 V HA 0.290 4.410 4.120 0.000 0.000 0.278 501 V C -0.673 175.404 176.094 -0.028 0.000 1.037 501 V CA -0.472 61.904 62.300 0.127 0.000 0.900 501 V CB 0.652 32.559 31.823 0.140 0.000 0.983 501 V HN 0.579 nan 8.190 nan 0.000 0.459 502 Y N 3.190 123.521 120.300 0.052 0.000 2.446 502 Y HA 0.716 5.266 4.550 0.000 0.000 0.345 502 Y C 0.144 176.075 175.900 0.052 0.000 0.984 502 Y CA -0.879 57.244 58.100 0.038 0.000 1.058 502 Y CB 2.268 40.696 38.460 -0.054 0.000 1.220 502 Y HN 0.548 nan 8.280 nan 0.000 0.455 503 V N -0.330 119.753 119.914 0.281 0.000 3.046 503 V HA 0.774 4.894 4.120 0.000 0.000 0.316 503 V C -3.071 173.221 176.094 0.331 0.000 1.104 503 V CA -3.553 58.916 62.300 0.282 0.000 1.006 503 V CB 2.107 34.052 31.823 0.204 0.000 1.058 503 V HN 0.473 nan 8.190 nan 0.000 0.440 504 P HA 0.306 nan 4.420 nan 0.000 0.271 504 P C 0.501 177.711 177.300 -0.151 0.000 1.226 504 P CA -0.072 62.837 63.100 -0.319 0.000 0.765 504 P CB 0.610 32.156 31.700 -0.256 0.000 0.835 505 R N 3.394 123.786 120.500 -0.179 0.000 2.154 505 R HA -0.196 4.144 4.340 0.000 0.000 0.248 505 R C 1.836 178.074 176.300 -0.104 0.000 1.155 505 R CA 2.224 58.254 56.100 -0.118 0.000 0.979 505 R CB -0.544 29.697 30.300 -0.098 0.000 0.869 505 R HN 0.529 nan 8.270 nan 0.000 0.452 506 S N -0.424 115.210 115.700 -0.110 0.000 2.571 506 S HA -0.105 4.365 4.470 0.000 0.000 0.245 506 S C 1.482 176.067 174.600 -0.024 0.000 0.976 506 S CA 1.310 59.469 58.200 -0.068 0.000 0.954 506 S CB -0.158 62.995 63.200 -0.077 0.000 0.756 506 S HN 0.492 nan 8.310 nan 0.000 0.535 507 S N 0.030 115.729 115.700 -0.001 0.000 2.539 507 S HA 0.326 4.797 4.470 0.000 0.000 0.221 507 S C 1.448 176.138 174.600 0.150 0.000 0.987 507 S CA -0.274 57.981 58.200 0.092 0.000 0.929 507 S CB -0.550 62.752 63.200 0.170 0.000 0.832 507 S HN 0.474 nan 8.310 nan 0.000 0.492 508 L N 1.323 122.539 121.223 -0.012 0.000 2.129 508 L HA -0.018 4.322 4.340 0.000 0.000 0.212 508 L C -0.896 175.997 176.870 0.037 0.000 1.087 508 L CA 1.214 56.012 54.840 -0.071 0.000 0.757 508 L CB -1.694 40.273 42.059 -0.153 0.000 0.896 508 L HN 0.265 nan 8.230 nan 0.000 0.434 509 P HA -0.157 nan 4.420 nan 0.000 0.224 509 P C 1.137 178.388 177.300 -0.081 0.000 1.142 509 P CA 1.536 64.615 63.100 -0.035 0.000 0.778 509 P CB -0.107 31.596 31.700 0.006 0.000 0.764 510 G N -2.830 105.993 108.800 0.040 0.000 3.277 510 G HA2 0.083 4.044 3.960 0.000 0.000 0.243 510 G HA3 0.083 4.044 3.960 0.000 0.000 0.243 510 G C -0.190 174.667 174.900 -0.071 0.000 1.107 510 G CA -0.113 45.035 45.100 0.080 0.000 0.771 510 G HN 0.092 nan 8.290 nan 0.000 0.544 511 F N 1.443 121.144 119.950 -0.415 0.000 2.421 511 F HA 0.562 5.089 4.527 0.000 0.000 0.358 511 F C -0.161 175.275 175.800 -0.605 0.000 1.115 511 F CA -1.092 56.605 58.000 -0.505 0.000 1.160 511 F CB 0.558 39.151 39.000 -0.678 0.000 1.123 511 F HN -0.005 nan 8.300 nan 0.000 0.508 512 Y N 1.935 122.137 120.300 -0.163 0.000 2.621 512 Y HA 0.769 5.319 4.550 0.000 0.000 0.334 512 Y C -0.116 175.785 175.900 0.003 0.000 1.074 512 Y CA -1.531 56.549 58.100 -0.034 0.000 1.149 512 Y CB 1.641 40.068 38.460 -0.055 0.000 1.302 512 Y HN 0.460 nan 8.280 nan 0.000 0.501 513 R N -0.696 119.953 120.500 0.249 0.000 2.771 513 R HA 0.873 5.214 4.340 0.000 0.000 0.274 513 R C -1.365 175.019 176.300 0.141 0.000 0.987 513 R CA -0.795 55.424 56.100 0.198 0.000 0.908 513 R CB 2.222 32.667 30.300 0.241 0.000 1.213 513 R HN 0.682 nan 8.270 nan 0.000 0.468 514 T N -0.896 113.721 114.554 0.105 0.000 2.787 514 T HA 0.340 4.690 4.350 0.000 0.000 0.297 514 T C -0.230 174.507 174.700 0.061 0.000 1.221 514 T CA -0.596 61.549 62.100 0.076 0.000 1.006 514 T CB 2.011 70.919 68.868 0.066 0.000 1.328 514 T HN 0.537 nan 8.240 nan 0.000 0.509 515 S N 0.420 116.148 115.700 0.046 0.000 2.506 515 S HA 0.392 4.862 4.470 0.000 0.000 0.219 515 S C 0.806 175.421 174.600 0.026 0.000 1.031 515 S CA -0.323 57.897 58.200 0.034 0.000 0.911 515 S CB -0.222 62.995 63.200 0.029 0.000 0.812 515 S HN 0.525 nan 8.310 nan 0.000 0.497 516 L N 2.195 123.435 121.223 0.028 0.000 2.473 516 L HA 0.141 4.481 4.340 0.000 0.000 0.265 516 L C 0.910 177.783 176.870 0.005 0.000 1.243 516 L CA -0.092 54.760 54.840 0.020 0.000 0.822 516 L CB -0.013 42.066 42.059 0.033 0.000 1.101 516 L HN 0.167 nan 8.230 nan 0.000 0.507 517 T N -1.026 113.517 114.554 -0.018 0.000 2.749 517 T HA 0.280 4.630 4.350 0.000 0.000 0.287 517 T C 1.241 175.861 174.700 -0.133 0.000 0.970 517 T CA -0.921 61.145 62.100 -0.057 0.000 0.980 517 T CB 0.916 69.749 68.868 -0.059 0.000 0.924 517 T HN 0.302 nan 8.240 nan 0.000 0.456 518 L N 3.437 124.548 121.223 -0.188 0.000 1.988 518 L HA -0.244 4.097 4.340 0.000 0.000 0.240 518 L C 3.033 179.294 176.870 -1.015 0.000 1.096 518 L CA 2.666 57.236 54.840 -0.450 0.000 0.827 518 L CB -2.098 39.770 42.059 -0.317 0.000 0.916 518 L HN 0.952 nan 8.230 nan 0.000 0.440 519 A N -0.520 121.766 122.820 -0.890 0.000 2.144 519 A HA -0.184 4.137 4.320 0.000 0.000 0.225 519 A C 1.288 178.423 177.584 -0.748 0.000 1.181 519 A CA 1.955 53.411 52.037 -0.969 0.000 0.680 519 A CB -0.875 17.864 19.000 -0.435 0.000 0.819 519 A HN 0.615 nan 8.150 nan 0.000 0.485 520 A N -1.760 120.814 122.820 -0.409 0.000 2.261 520 A HA 0.642 4.963 4.320 0.000 0.000 0.323 520 A C -1.274 176.395 177.584 0.142 0.000 1.107 520 A CA -1.190 50.794 52.037 -0.088 0.000 0.883 520 A CB 0.288 19.256 19.000 -0.053 0.000 1.251 520 A HN 0.061 nan 8.150 nan 0.000 0.502 521 P HA -0.136 nan 4.420 nan 0.000 0.216 521 P C 1.242 178.632 177.300 0.150 0.000 1.153 521 P CA 1.441 64.658 63.100 0.196 0.000 0.844 521 P CB 0.065 31.839 31.700 0.122 0.000 0.787 522 E N 0.634 120.891 120.200 0.096 0.000 2.187 522 E HA -0.224 4.126 4.350 0.000 0.000 0.199 522 E C 1.666 178.320 176.600 0.089 0.000 1.004 522 E CA 2.188 58.630 56.400 0.070 0.000 0.813 522 E CB -1.323 28.402 29.700 0.042 0.000 0.736 522 E HN 0.232 nan 8.360 nan 0.000 0.468 523 A N 1.377 124.281 122.820 0.141 0.000 1.984 523 A HA 0.427 4.747 4.320 0.000 0.000 0.214 523 A C 2.489 180.216 177.584 0.238 0.000 1.173 523 A CA 1.341 53.484 52.037 0.178 0.000 0.673 523 A CB -0.448 18.662 19.000 0.182 0.000 0.830 523 A HN 0.376 nan 8.150 nan 0.000 0.453 524 A N 0.244 123.262 122.820 0.330 0.000 1.870 524 A HA -0.108 4.213 4.320 0.000 0.000 0.219 524 A C 2.473 180.048 177.584 -0.016 0.000 1.224 524 A CA 2.484 54.594 52.037 0.123 0.000 0.650 524 A CB -1.674 17.385 19.000 0.097 0.000 0.836 524 A HN 0.903 nan 8.150 nan 0.000 0.454 525 G N -0.932 107.873 108.800 0.009 0.000 2.469 525 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 525 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 525 G C 1.477 176.353 174.900 -0.040 0.000 1.150 525 G CA 1.636 46.721 45.100 -0.026 0.000 0.763 525 G HN 0.614 nan 8.290 nan 0.000 0.561 526 E N -0.012 120.183 120.200 -0.008 0.000 2.152 526 E HA -0.016 4.334 4.350 0.000 0.000 0.192 526 E C 2.605 179.172 176.600 -0.056 0.000 0.983 526 E CA 0.608 56.996 56.400 -0.019 0.000 0.818 526 E CB -0.258 29.452 29.700 0.015 0.000 0.758 526 E HN 0.214 nan 8.360 nan 0.000 0.467 527 V N 1.110 120.996 119.914 -0.047 0.000 2.307 527 V HA -0.222 3.898 4.120 0.000 0.000 0.245 527 V C 2.046 177.992 176.094 -0.247 0.000 1.045 527 V CA 2.174 64.407 62.300 -0.112 0.000 1.024 527 V CB -0.508 31.268 31.823 -0.078 0.000 0.651 527 V HN 0.315 nan 8.190 nan 0.000 0.449 528 E N -0.042 120.015 120.200 -0.239 0.000 2.110 528 E HA -0.270 4.081 4.350 0.000 0.000 0.193 528 E C 2.387 178.829 176.600 -0.262 0.000 0.988 528 E CA 1.255 57.484 56.400 -0.285 0.000 0.804 528 E CB -0.228 29.347 29.700 -0.208 0.000 0.745 528 E HN 0.465 nan 8.360 nan 0.000 0.458 529 R N 0.977 121.367 120.500 -0.184 0.000 2.081 529 R HA -0.121 4.219 4.340 0.000 0.000 0.235 529 R C 2.289 178.465 176.300 -0.206 0.000 1.131 529 R CA 0.992 57.001 56.100 -0.151 0.000 0.960 529 R CB -0.103 30.142 30.300 -0.091 0.000 0.856 529 R HN 0.155 nan 8.270 nan 0.000 0.436 530 L N 0.910 121.975 121.223 -0.263 0.000 2.156 530 L HA -0.081 4.259 4.340 0.000 0.000 0.208 530 L C 2.311 178.705 176.870 -0.793 0.000 1.095 530 L CA 0.935 55.542 54.840 -0.389 0.000 0.770 530 L CB -0.230 41.643 42.059 -0.310 0.000 0.914 530 L HN 0.366 nan 8.230 nan 0.000 0.439 531 I N -3.889 116.226 120.570 -0.759 0.000 3.603 531 I HA 0.309 4.479 4.170 0.000 0.000 0.297 531 I C 1.387 177.154 176.117 -0.583 0.000 1.269 531 I CA 0.712 61.496 61.300 -0.860 0.000 1.361 531 I CB -0.170 37.343 38.000 -0.811 0.000 1.063 531 I HN 0.258 nan 8.210 nan 0.000 0.448 532 G N 2.402 110.947 108.800 -0.426 0.000 2.143 532 G HA2 -0.280 3.681 3.960 0.000 0.000 0.249 532 G HA3 -0.280 3.681 3.960 0.000 0.000 0.249 532 G C 0.068 174.900 174.900 -0.113 0.000 0.981 532 G CA 0.569 45.543 45.100 -0.210 0.000 0.665 532 G HN 1.027 nan 8.290 nan 0.000 0.528 533 H N -3.372 115.619 119.070 -0.130 0.000 3.003 533 H HA 0.678 5.234 4.556 0.000 0.000 0.327 533 H C -3.319 171.931 175.328 -0.129 0.000 1.353 533 H CA -1.745 54.238 56.048 -0.108 0.000 1.142 533 H CB 0.036 29.742 29.762 -0.093 0.000 1.864 533 H HN 0.113 nan 8.280 nan 0.000 0.529 534 P HA 0.078 nan 4.420 nan 0.000 0.269 534 P C 0.094 177.407 177.300 0.022 0.000 1.215 534 P CA -0.368 62.722 63.100 -0.016 0.000 0.780 534 P CB 0.681 32.370 31.700 -0.018 0.000 0.898 535 L N 3.244 124.383 121.223 -0.140 0.000 2.473 535 L HA 0.189 4.529 4.340 0.000 0.000 0.265 535 L C -1.373 175.430 176.870 -0.112 0.000 1.243 535 L CA -1.424 53.292 54.840 -0.207 0.000 0.822 535 L CB -0.444 41.340 42.059 -0.458 0.000 1.101 535 L HN 0.367 nan 8.230 nan 0.000 0.507 536 P HA 0.125 nan 4.420 nan 0.000 0.275 536 P C -0.798 176.473 177.300 -0.047 0.000 1.266 536 P CA -0.458 62.570 63.100 -0.119 0.000 0.793 536 P CB 0.627 32.309 31.700 -0.030 0.000 1.074 537 L N 0.487 121.658 121.223 -0.085 0.000 2.464 537 L HA 0.207 4.547 4.340 0.000 0.000 0.264 537 L C 1.816 178.684 176.870 -0.004 0.000 1.199 537 L CA -0.205 54.612 54.840 -0.037 0.000 0.818 537 L CB -0.022 41.950 42.059 -0.145 0.000 1.102 537 L HN 0.399 nan 8.230 nan 0.000 0.473 538 R N 1.018 121.534 120.500 0.026 0.000 2.588 538 R HA 0.404 4.745 4.340 0.000 0.000 0.115 538 R C 0.328 176.616 176.300 -0.021 0.000 1.578 538 R CA -0.235 55.856 56.100 -0.016 0.000 1.329 538 R CB -0.490 29.754 30.300 -0.093 0.000 1.152 538 R HN 0.406 nan 8.270 nan 0.000 0.437 539 L N 3.279 124.500 121.223 -0.002 0.000 2.998 539 L HA 0.168 4.508 4.340 0.000 0.000 0.234 539 L C -0.963 175.907 176.870 -0.000 0.000 1.350 539 L CA -0.112 54.728 54.840 0.000 0.000 1.202 539 L CB -0.571 41.498 42.059 0.016 0.000 1.583 539 L HN 0.399 nan 8.230 nan 0.000 0.456 540 D N -1.014 119.352 120.400 -0.057 0.000 2.596 540 D HA 0.773 5.414 4.640 0.000 0.000 0.262 540 D C -0.902 175.213 176.300 -0.308 0.000 1.210 540 D CA -0.656 53.280 54.000 -0.107 0.000 0.873 540 D CB 1.632 42.453 40.800 0.035 0.000 1.408 540 D HN -0.044 nan 8.370 nan 0.000 0.441 541 A N -0.258 122.291 122.820 -0.452 0.000 2.515 541 A HA 0.694 5.014 4.320 0.000 0.000 0.298 541 A C -1.759 175.602 177.584 -0.373 0.000 1.059 541 A CA -0.710 50.972 52.037 -0.590 0.000 0.698 541 A CB 1.354 19.638 19.000 -1.192 0.000 1.289 541 A HN 0.562 nan 8.150 nan 0.000 0.404 542 I N 0.644 121.051 120.570 -0.272 0.000 2.569 542 I HA 0.748 4.918 4.170 0.000 0.000 0.296 542 I C -0.413 175.641 176.117 -0.105 0.000 1.028 542 I CA 0.075 61.302 61.300 -0.122 0.000 1.082 542 I CB 2.293 40.272 38.000 -0.035 0.000 1.264 542 I HN 0.587 nan 8.210 nan 0.000 0.429 543 T N 5.309 119.857 114.554 -0.010 0.000 2.861 543 T HA 0.900 5.250 4.350 0.000 0.000 0.287 543 T C -0.397 174.350 174.700 0.078 0.000 1.003 543 T CA -0.539 61.595 62.100 0.056 0.000 0.977 543 T CB 1.528 70.520 68.868 0.207 0.000 0.996 543 T HN 0.970 nan 8.240 nan 0.000 0.448 544 G N 2.665 111.498 108.800 0.055 0.000 2.506 544 G HA2 0.591 4.551 3.960 0.000 0.000 0.292 544 G HA3 0.591 4.551 3.960 0.000 0.000 0.292 544 G C -3.432 171.485 174.900 0.029 0.000 1.425 544 G CA -1.081 44.047 45.100 0.046 0.000 0.788 544 G HN 0.417 nan 8.290 nan 0.000 0.490 545 P HA 0.119 nan 4.420 nan 0.000 0.263 545 P C 0.688 177.987 177.300 -0.001 0.000 1.195 545 P CA 0.190 63.298 63.100 0.013 0.000 0.762 545 P CB 1.093 32.797 31.700 0.007 0.000 0.799 546 E N 3.074 123.282 120.200 0.013 0.000 2.209 546 E HA -0.207 4.143 4.350 0.000 0.000 0.196 546 E C -0.128 176.463 176.600 -0.015 0.000 0.993 546 E CA 1.161 57.568 56.400 0.012 0.000 0.819 546 E CB 0.322 30.049 29.700 0.045 0.000 0.745 546 E HN 0.629 nan 8.360 nan 0.000 0.477 547 E N -1.433 118.758 120.200 -0.014 0.000 2.398 547 E HA 0.145 4.495 4.350 0.000 0.000 0.280 547 E C -1.380 175.212 176.600 -0.014 0.000 1.122 547 E CA -0.760 55.625 56.400 -0.025 0.000 0.873 547 E CB 0.051 29.738 29.700 -0.022 0.000 1.294 547 E HN -0.019 nan 8.360 nan 0.000 0.435 548 E N 0.791 120.982 120.200 -0.015 0.000 3.025 548 E HA 0.116 4.466 4.350 0.000 0.000 0.248 548 E C 0.930 177.528 176.600 -0.004 0.000 0.938 548 E CA 1.523 57.918 56.400 -0.008 0.000 0.958 548 E CB -0.215 29.480 29.700 -0.009 0.000 0.898 548 E HN 0.917 nan 8.360 nan 0.000 0.537 549 G N 2.802 111.602 108.800 0.000 0.000 2.257 549 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 549 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 549 G C 0.713 175.616 174.900 0.004 0.000 0.984 549 G CA 0.080 45.181 45.100 0.002 0.000 0.626 549 G HN 0.830 nan 8.290 nan 0.000 0.540 550 G N -0.297 108.506 108.800 0.005 0.000 2.683 550 G HA2 0.496 4.456 3.960 0.000 0.000 0.260 550 G HA3 0.496 4.456 3.960 0.000 0.000 0.260 550 G C 0.566 175.477 174.900 0.019 0.000 1.238 550 G CA -0.020 45.087 45.100 0.011 0.000 0.934 550 G HN 0.678 nan 8.290 nan 0.000 0.534 551 R N -1.430 119.087 120.500 0.028 0.000 2.652 551 R HA 0.367 4.707 4.340 0.000 0.000 0.271 551 R C -0.687 175.639 176.300 0.044 0.000 1.129 551 R CA -0.669 55.453 56.100 0.036 0.000 1.200 551 R CB 0.082 30.408 30.300 0.044 0.000 1.146 551 R HN 0.187 nan 8.270 nan 0.000 0.581 552 L N 0.424 121.678 121.223 0.052 0.000 2.343 552 L HA 0.335 4.675 4.340 0.000 0.000 0.275 552 L C 0.239 177.148 176.870 0.065 0.000 1.056 552 L CA -0.280 54.593 54.840 0.055 0.000 0.804 552 L CB 0.842 42.938 42.059 0.062 0.000 1.203 552 L HN 0.659 nan 8.230 nan 0.000 0.440 553 E N -0.336 119.897 120.200 0.053 0.000 2.299 553 E HA 0.783 5.133 4.350 0.000 0.000 0.265 553 E C -1.186 175.416 176.600 0.004 0.000 0.911 553 E CA -0.908 55.519 56.400 0.045 0.000 0.789 553 E CB 1.838 31.580 29.700 0.070 0.000 1.246 553 E HN 0.447 nan 8.360 nan 0.000 0.427 554 T N 1.787 116.314 114.554 -0.044 0.000 2.824 554 T HA 0.441 4.791 4.350 0.000 0.000 0.282 554 T C -0.351 174.179 174.700 -0.283 0.000 0.993 554 T CA -0.607 61.425 62.100 -0.113 0.000 0.967 554 T CB 0.545 69.390 68.868 -0.038 0.000 0.960 554 T HN 0.367 nan 8.240 nan 0.000 0.441 555 I N 4.307 124.649 120.570 -0.380 0.000 2.359 555 I HA 0.339 4.509 4.170 0.000 0.000 0.284 555 I C -0.358 175.485 176.117 -0.456 0.000 1.018 555 I CA -0.708 60.243 61.300 -0.582 0.000 1.173 555 I CB 0.951 38.551 38.000 -0.667 0.000 1.326 555 I HN 0.349 nan 8.210 nan 0.000 0.462 556 L N 5.552 126.529 121.223 -0.410 0.000 2.331 556 L HA 0.443 4.784 4.340 0.000 0.000 0.278 556 L C 1.151 177.773 176.870 -0.413 0.000 1.106 556 L CA -0.376 54.239 54.840 -0.376 0.000 0.824 556 L CB 0.765 42.697 42.059 -0.211 0.000 1.142 556 L HN 0.620 nan 8.230 nan 0.000 0.443 557 G N 1.339 109.937 108.800 -0.336 0.000 2.594 557 G HA2 -0.014 3.946 3.960 0.000 0.000 0.243 557 G HA3 -0.014 3.946 3.960 0.000 0.000 0.243 557 G C 0.286 175.031 174.900 -0.259 0.000 1.229 557 G CA -0.308 44.623 45.100 -0.281 0.000 0.843 557 G HN 0.854 nan 8.290 nan 0.000 0.578 558 W N 1.248 122.541 121.300 -0.011 0.000 2.338 558 W HA -0.033 4.627 4.660 0.000 0.000 0.304 558 W C -0.268 176.231 176.519 -0.033 0.000 1.212 558 W CA 1.333 58.672 57.345 -0.011 0.000 1.264 558 W CB -0.780 28.680 29.460 0.000 0.000 1.142 558 W HN 0.487 nan 8.180 nan 0.000 0.512 559 P HA -0.253 nan 4.420 nan 0.000 0.211 559 P C 1.957 179.288 177.300 0.052 0.000 1.179 559 P CA 1.535 64.690 63.100 0.092 0.000 0.910 559 P CB -0.425 31.302 31.700 0.045 0.000 0.785 560 L N -0.649 120.576 121.223 0.003 0.000 2.051 560 L HA -0.286 4.054 4.340 0.000 0.000 0.214 560 L C 2.069 178.936 176.870 -0.007 0.000 1.076 560 L CA 2.465 57.300 54.840 -0.008 0.000 0.758 560 L CB -1.193 40.824 42.059 -0.070 0.000 0.890 560 L HN -0.037 nan 8.230 nan 0.000 0.433 561 A N -0.261 122.529 122.820 -0.051 0.000 1.908 561 A HA -0.247 4.073 4.320 0.000 0.000 0.218 561 A C 1.900 179.436 177.584 -0.081 0.000 1.181 561 A CA 1.797 53.767 52.037 -0.110 0.000 0.627 561 A CB -0.575 18.297 19.000 -0.213 0.000 0.818 561 A HN 0.633 nan 8.150 nan 0.000 0.445 562 E N -0.880 119.338 120.200 0.030 0.000 2.472 562 E HA -0.088 4.262 4.350 0.000 0.000 0.200 562 E C 0.853 177.461 176.600 0.013 0.000 1.046 562 E CA 0.215 56.628 56.400 0.022 0.000 0.871 562 E CB 0.006 29.743 29.700 0.062 0.000 0.806 562 E HN 0.283 nan 8.360 nan 0.000 0.533 563 R N 1.043 121.559 120.500 0.026 0.000 2.507 563 R HA 0.087 4.428 4.340 0.000 0.000 0.298 563 R C 0.518 176.868 176.300 0.084 0.000 0.999 563 R CA 0.181 56.318 56.100 0.062 0.000 1.082 563 R CB 0.218 30.563 30.300 0.075 0.000 1.246 563 R HN 0.146 nan 8.270 nan 0.000 0.553 564 T N -2.428 112.138 114.554 0.020 0.000 2.824 564 T HA 0.490 4.840 4.350 0.000 0.000 0.277 564 T C 0.354 175.012 174.700 -0.070 0.000 0.975 564 T CA -0.519 61.590 62.100 0.015 0.000 0.966 564 T CB 1.899 70.747 68.868 -0.033 0.000 1.054 564 T HN -0.192 nan 8.240 nan 0.000 0.533 565 V N 1.249 121.078 119.914 -0.142 0.000 2.524 565 V HA 0.457 4.577 4.120 0.000 0.000 0.297 565 V C -0.599 175.426 176.094 -0.114 0.000 1.035 565 V CA -0.798 61.318 62.300 -0.305 0.000 0.867 565 V CB 1.708 32.989 31.823 -0.905 0.000 1.004 565 V HN 0.899 nan 8.190 nan 0.000 0.426 566 V N 6.518 126.394 119.914 -0.064 0.000 2.581 566 V HA 0.677 4.797 4.120 0.000 0.000 0.303 566 V C -0.116 175.984 176.094 0.010 0.000 1.041 566 V CA -0.568 61.761 62.300 0.048 0.000 0.907 566 V CB 1.752 33.593 31.823 0.030 0.000 0.994 566 V HN 0.827 nan 8.190 nan 0.000 0.442 567 I N 1.425 122.060 120.570 0.109 0.000 3.074 567 I HA 0.759 4.929 4.170 0.000 0.000 0.310 567 I C -2.985 173.146 176.117 0.024 0.000 1.153 567 I CA -2.976 58.329 61.300 0.008 0.000 0.993 567 I CB 2.522 40.610 38.000 0.147 0.000 1.237 567 I HN 0.330 nan 8.210 nan 0.000 0.443 568 P HA 0.082 nan 4.420 nan 0.000 0.270 568 P C -0.759 176.743 177.300 0.337 0.000 1.223 568 P CA 0.049 62.969 63.100 -0.298 0.000 0.785 568 P CB 0.728 31.524 31.700 -1.507 0.000 0.923 569 S N 0.859 116.805 115.700 0.409 0.000 2.690 569 S HA 0.598 5.068 4.470 0.000 0.000 0.291 569 S C 0.554 175.501 174.600 0.579 0.000 1.138 569 S CA -0.351 58.159 58.200 0.516 0.000 1.013 569 S CB 0.565 64.027 63.200 0.437 0.000 1.053 569 S HN 0.358 nan 8.310 nan 0.000 0.539 570 A N 3.127 126.198 122.820 0.418 0.000 2.415 570 A HA 0.431 4.751 4.320 0.000 0.000 0.248 570 A C 0.191 177.908 177.584 0.222 0.000 1.299 570 A CA -0.262 51.955 52.037 0.301 0.000 0.899 570 A CB -0.525 18.542 19.000 0.112 0.000 0.997 570 A HN 0.729 nan 8.150 nan 0.000 0.506 571 I N 2.782 123.495 120.570 0.238 0.000 2.307 571 I HA 0.245 4.415 4.170 0.000 0.000 0.289 571 I C -2.210 174.025 176.117 0.197 0.000 1.021 571 I CA -2.015 59.391 61.300 0.176 0.000 1.224 571 I CB 1.704 39.786 38.000 0.137 0.000 1.376 571 I HN 0.161 nan 8.210 nan 0.000 0.470 572 P HA 0.200 nan 4.420 nan 0.000 0.282 572 P C -0.407 177.015 177.300 0.204 0.000 1.249 572 P CA -0.266 62.939 63.100 0.176 0.000 0.806 572 P CB 1.223 33.010 31.700 0.146 0.000 0.984 573 T N -1.109 113.528 114.554 0.138 0.000 2.899 573 T HA 0.235 4.585 4.350 0.000 0.000 0.284 573 T C -0.027 174.740 174.700 0.112 0.000 1.004 573 T CA -0.670 61.475 62.100 0.074 0.000 1.043 573 T CB 0.656 69.453 68.868 -0.118 0.000 1.013 573 T HN 0.280 nan 8.240 nan 0.000 0.518 574 D N 2.237 122.722 120.400 0.141 0.000 2.280 574 D HA 0.265 4.905 4.640 0.000 0.000 0.243 574 D C -1.215 175.122 176.300 0.062 0.000 1.129 574 D CA -2.351 51.715 54.000 0.110 0.000 0.848 574 D CB 1.848 42.728 40.800 0.134 0.000 1.107 574 D HN 0.308 nan 8.370 nan 0.000 0.471 575 P HA 0.010 nan 4.420 nan 0.000 0.227 575 P C 0.592 177.912 177.300 0.032 0.000 1.161 575 P CA 0.343 63.465 63.100 0.037 0.000 0.788 575 P CB 0.616 32.341 31.700 0.041 0.000 0.822 576 R N -0.150 120.373 120.500 0.037 0.000 2.515 576 R HA 0.253 4.593 4.340 0.000 0.000 0.294 576 R C 0.580 176.899 176.300 0.031 0.000 1.021 576 R CA 0.052 56.170 56.100 0.030 0.000 1.081 576 R CB -0.426 29.891 30.300 0.029 0.000 1.263 576 R HN 0.164 nan 8.270 nan 0.000 0.557 577 N N -0.311 118.412 118.700 0.038 0.000 2.528 577 N HA 0.023 4.763 4.740 0.000 0.000 0.266 577 N C -1.154 174.385 175.510 0.049 0.000 1.528 577 N CA -0.147 52.929 53.050 0.042 0.000 0.959 577 N CB 0.878 39.397 38.487 0.052 0.000 1.430 577 N HN -0.141 nan 8.380 nan 0.000 0.511 578 V N 1.366 121.295 119.914 0.026 0.000 2.441 578 V HA 0.278 4.398 4.120 0.000 0.000 0.279 578 V C 1.471 177.570 176.094 0.007 0.000 0.990 578 V CA 1.770 64.074 62.300 0.007 0.000 1.116 578 V CB 0.285 32.102 31.823 -0.010 0.000 0.977 578 V HN 0.716 nan 8.190 nan 0.000 0.470 579 G N 3.736 112.549 108.800 0.021 0.000 2.336 579 G HA2 -0.095 3.865 3.960 0.000 0.000 0.194 579 G HA3 -0.095 3.865 3.960 0.000 0.000 0.194 579 G C 0.527 175.453 174.900 0.044 0.000 0.999 579 G CA -0.203 44.904 45.100 0.011 0.000 0.669 579 G HN 1.176 nan 8.290 nan 0.000 0.482 580 G N -0.153 108.696 108.800 0.081 0.000 2.651 580 G HA2 0.466 4.426 3.960 0.000 0.000 0.260 580 G HA3 0.466 4.426 3.960 0.000 0.000 0.260 580 G C -0.667 174.295 174.900 0.102 0.000 1.216 580 G CA 0.096 45.238 45.100 0.070 0.000 0.913 580 G HN 0.155 nan 8.290 nan 0.000 0.535 581 D N -0.527 119.872 120.400 -0.002 0.000 2.225 581 D HA 0.214 4.854 4.640 0.000 0.000 0.249 581 D C 0.440 176.531 176.300 -0.348 0.000 1.052 581 D CA -0.439 53.503 54.000 -0.096 0.000 0.909 581 D CB 2.114 42.861 40.800 -0.089 0.000 1.186 581 D HN 0.191 nan 8.370 nan 0.000 0.431 582 L N 2.162 122.892 121.223 -0.822 0.000 2.578 582 L HA -0.040 4.300 4.340 0.000 0.000 0.279 582 L C -0.032 176.556 176.870 -0.471 0.000 1.227 582 L CA 0.134 54.289 54.840 -1.143 0.000 0.900 582 L CB 0.045 41.410 42.059 -1.156 0.000 1.144 582 L HN 0.240 nan 8.230 nan 0.000 0.496 583 D N 7.375 127.577 120.400 -0.330 0.000 2.339 583 D HA 0.265 4.906 4.640 0.000 0.000 0.241 583 D C -1.538 174.679 176.300 -0.137 0.000 1.183 583 D CA -1.870 52.027 54.000 -0.171 0.000 0.859 583 D CB 1.137 41.877 40.800 -0.100 0.000 1.067 583 D HN 0.466 nan 8.370 nan 0.000 0.484 584 P HA -0.264 nan 4.420 nan 0.000 0.218 584 P C 0.975 178.242 177.300 -0.056 0.000 1.150 584 P CA 1.141 64.191 63.100 -0.083 0.000 0.841 584 P CB 0.032 31.693 31.700 -0.065 0.000 0.784 585 S N -0.808 114.864 115.700 -0.047 0.000 2.562 585 S HA 0.001 4.471 4.470 0.000 0.000 0.221 585 S C 1.792 176.380 174.600 -0.021 0.000 0.975 585 S CA 0.671 58.854 58.200 -0.028 0.000 0.918 585 S CB -1.082 62.105 63.200 -0.022 0.000 0.772 585 S HN 0.294 nan 8.310 nan 0.000 0.531 586 S N 0.610 116.293 115.700 -0.028 0.000 2.575 586 S HA 0.361 4.831 4.470 0.000 0.000 0.215 586 S C 0.414 175.017 174.600 0.006 0.000 0.966 586 S CA -0.589 57.608 58.200 -0.005 0.000 0.911 586 S CB -0.660 62.541 63.200 0.002 0.000 0.780 586 S HN 0.541 nan 8.310 nan 0.000 0.514 587 I N 3.177 123.741 120.570 -0.010 0.000 2.371 587 I HA 0.304 4.474 4.170 0.000 0.000 0.290 587 I C -2.463 173.659 176.117 0.008 0.000 1.028 587 I CA -2.492 58.809 61.300 0.001 0.000 1.345 587 I CB 0.881 38.869 38.000 -0.019 0.000 1.407 587 I HN -0.032 nan 8.210 nan 0.000 0.501 588 P HA 0.023 nan 4.420 nan 0.000 0.268 588 P C -0.029 177.270 177.300 -0.002 0.000 1.204 588 P CA -0.075 63.030 63.100 0.008 0.000 0.768 588 P CB 0.591 32.297 31.700 0.010 0.000 0.842 589 D N 2.531 122.926 120.400 -0.008 0.000 2.144 589 D HA -0.150 4.490 4.640 0.000 0.000 0.199 589 D C 1.390 177.677 176.300 -0.021 0.000 0.984 589 D CA 1.467 55.460 54.000 -0.012 0.000 0.834 589 D CB -0.000 40.793 40.800 -0.012 0.000 0.955 589 D HN 0.461 nan 8.370 nan 0.000 0.465 590 K N 0.464 120.847 120.400 -0.028 0.000 2.148 590 K HA -0.124 4.196 4.320 0.000 0.000 0.204 590 K C 2.027 178.587 176.600 -0.067 0.000 1.050 590 K CA 0.702 56.963 56.287 -0.044 0.000 0.942 590 K CB 0.033 32.504 32.500 -0.048 0.000 0.724 590 K HN 0.185 nan 8.250 nan 0.000 0.446 591 E N 0.959 121.128 120.200 -0.051 0.000 2.152 591 E HA -0.217 4.133 4.350 0.000 0.000 0.192 591 E C 2.098 178.654 176.600 -0.073 0.000 0.983 591 E CA 0.739 57.098 56.400 -0.069 0.000 0.818 591 E CB 0.192 29.894 29.700 0.003 0.000 0.758 591 E HN 0.079 nan 8.360 nan 0.000 0.467 592 Q N 0.594 120.377 119.800 -0.027 0.000 2.135 592 Q HA -0.126 4.215 4.340 0.000 0.000 0.204 592 Q C 1.808 177.786 176.000 -0.036 0.000 0.981 592 Q CA 1.896 57.694 55.803 -0.008 0.000 0.856 592 Q CB -0.436 28.304 28.738 0.003 0.000 0.902 592 Q HN 0.356 nan 8.270 nan 0.000 0.425 593 A N 0.605 123.392 122.820 -0.055 0.000 1.933 593 A HA -0.082 4.238 4.320 0.000 0.000 0.218 593 A C 1.727 179.255 177.584 -0.094 0.000 1.175 593 A CA 1.393 53.397 52.037 -0.055 0.000 0.628 593 A CB -0.833 18.139 19.000 -0.048 0.000 0.814 593 A HN 0.605 nan 8.150 nan 0.000 0.444 594 I N -3.827 116.622 120.570 -0.202 0.000 3.838 594 I HA 0.303 4.473 4.170 0.000 0.000 0.320 594 I C 0.128 175.993 176.117 -0.421 0.000 1.429 594 I CA 0.269 61.345 61.300 -0.373 0.000 1.223 594 I CB 0.337 37.867 38.000 -0.784 0.000 1.147 594 I HN -0.004 nan 8.210 nan 0.000 0.410 595 S N 1.294 116.864 115.700 -0.216 0.000 2.754 595 S HA 0.511 4.982 4.470 0.000 0.000 0.247 595 S C 0.931 175.655 174.600 0.207 0.000 1.031 595 S CA -0.329 57.765 58.200 -0.176 0.000 1.014 595 S CB 0.384 63.508 63.200 -0.127 0.000 0.918 595 S HN 0.614 nan 8.310 nan 0.000 0.519 596 A N 1.616 124.522 122.820 0.144 0.000 2.425 596 A HA 0.581 4.901 4.320 0.000 0.000 0.242 596 A C 0.068 177.741 177.584 0.148 0.000 1.077 596 A CA 0.009 52.120 52.037 0.123 0.000 0.781 596 A CB 0.166 19.205 19.000 0.064 0.000 1.020 596 A HN 0.500 nan 8.150 nan 0.000 0.494 597 L N 1.331 122.563 121.223 0.015 0.000 2.352 597 L HA 0.429 4.770 4.340 0.000 0.000 0.269 597 L C -1.982 174.767 176.870 -0.203 0.000 1.034 597 L CA -1.937 52.831 54.840 -0.119 0.000 0.806 597 L CB 1.010 42.949 42.059 -0.200 0.000 1.244 597 L HN 0.498 nan 8.230 nan 0.000 0.447 598 P HA 0.103 nan 4.420 nan 0.000 0.274 598 P C -1.269 175.757 177.300 -0.457 0.000 1.256 598 P CA -0.398 62.557 63.100 -0.242 0.000 0.795 598 P CB 0.462 32.092 31.700 -0.117 0.000 1.038 599 D N 0.440 120.690 120.400 -0.250 0.000 2.347 599 D HA 0.145 4.785 4.640 0.000 0.000 0.235 599 D C -0.861 175.390 176.300 -0.082 0.000 1.149 599 D CA -0.194 53.669 54.000 -0.229 0.000 0.850 599 D CB -0.125 40.610 40.800 -0.107 0.000 1.061 599 D HN 0.075 nan 8.370 nan 0.000 0.487 600 Y N 1.468 121.753 120.300 -0.026 0.000 2.301 600 Y HA 0.486 5.036 4.550 0.000 0.000 0.325 600 Y C 0.961 176.844 175.900 -0.029 0.000 1.203 600 Y CA -1.740 56.347 58.100 -0.021 0.000 1.255 600 Y CB 0.470 38.953 38.460 0.039 0.000 1.232 600 Y HN 0.360 nan 8.280 nan 0.000 0.501 601 A N 1.117 123.991 122.820 0.090 0.000 2.371 601 A HA 0.429 4.749 4.320 0.000 0.000 0.257 601 A C 0.629 178.296 177.584 0.137 0.000 1.089 601 A CA 0.064 52.130 52.037 0.047 0.000 0.794 601 A CB 0.012 18.976 19.000 -0.059 0.000 1.029 601 A HN 0.841 nan 8.150 nan 0.000 0.488 602 S N 0.361 116.136 115.700 0.125 0.000 2.540 602 S HA 0.195 4.665 4.470 0.000 0.000 0.222 602 S C 0.309 174.984 174.600 0.125 0.000 1.008 602 S CA -0.251 58.027 58.200 0.129 0.000 0.939 602 S CB 0.245 63.497 63.200 0.086 0.000 0.865 602 S HN 0.678 nan 8.310 nan 0.000 0.499 603 Q N 2.083 121.965 119.800 0.137 0.000 2.375 603 Q HA 0.521 4.862 4.340 0.000 0.000 0.271 603 Q C -2.825 173.281 176.000 0.176 0.000 1.074 603 Q CA -2.286 53.585 55.803 0.114 0.000 0.808 603 Q CB 1.667 30.448 28.738 0.073 0.000 1.327 603 Q HN 0.141 nan 8.270 nan 0.000 0.441 604 P HA 0.061 nan 4.420 nan 0.000 0.271 604 P C -0.075 177.323 177.300 0.163 0.000 1.238 604 P CA 0.023 63.194 63.100 0.118 0.000 0.794 604 P CB 0.630 32.326 31.700 -0.008 0.000 0.959 605 G N 0.000 108.909 108.800 0.182 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 45.183 45.100 0.138 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925