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_D 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 0.000 176.379 176.600 -0.368 0.000 1.382 399 E CA 0.000 56.249 56.400 -0.251 0.000 0.976 399 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 400 F N 1.354 121.255 119.950 -0.080 0.000 2.708 400 F HA 0.326 4.853 4.527 0.000 0.000 0.300 400 F C 1.389 177.171 175.800 -0.030 0.000 1.118 400 F CA -0.121 57.816 58.000 -0.105 0.000 1.307 400 F CB 0.834 39.703 39.000 -0.219 0.000 0.986 400 F HN 0.577 nan 8.300 nan 0.000 0.522 401 L N 0.083 121.405 121.223 0.165 0.000 2.653 401 L HA 0.379 4.719 4.340 0.000 0.000 0.231 401 L C 1.305 178.343 176.870 0.279 0.000 1.153 401 L CA 0.014 55.018 54.840 0.273 0.000 0.933 401 L CB -0.784 41.394 42.059 0.199 0.000 1.175 401 L HN 0.336 nan 8.230 nan 0.000 0.473 402 G N 1.396 110.279 108.800 0.138 0.000 2.752 402 G HA2 -0.267 3.693 3.960 0.000 0.000 0.234 402 G HA3 -0.267 3.693 3.960 0.000 0.000 0.234 402 G C -0.888 174.049 174.900 0.061 0.000 1.367 402 G CA -0.046 45.090 45.100 0.060 0.000 0.879 402 G HN 0.468 nan 8.290 nan 0.000 0.563 403 D N -1.148 119.268 120.400 0.027 0.000 2.419 403 D HA 0.719 5.359 4.640 0.000 0.000 0.234 403 D C 0.443 176.763 176.300 0.034 0.000 1.014 403 D CA 0.029 54.050 54.000 0.035 0.000 0.919 403 D CB 1.556 42.364 40.800 0.015 0.000 1.366 403 D HN 2.035 nan 8.370 nan 0.000 0.490 404 G N -0.281 108.548 108.800 0.047 0.000 2.481 404 G HA2 0.526 4.486 3.960 0.000 0.000 0.234 404 G HA3 0.526 4.486 3.960 0.000 0.000 0.234 404 G C 0.335 175.273 174.900 0.063 0.000 2.038 404 G CA 0.213 45.339 45.100 0.045 0.000 0.899 404 G HN 1.417 nan 8.290 nan 0.000 0.543 405 G N 0.266 109.099 108.800 0.055 0.000 2.825 405 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 405 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 405 G C -0.044 174.900 174.900 0.073 0.000 1.362 405 G CA 0.186 45.318 45.100 0.053 0.000 0.975 405 G HN 1.126 nan 8.290 nan 0.000 0.594 406 D N -0.302 120.128 120.400 0.050 0.000 2.648 406 D HA 0.253 4.893 4.640 0.000 0.000 0.229 406 D C 0.858 177.189 176.300 0.052 0.000 1.119 406 D CA 0.537 54.564 54.000 0.045 0.000 0.850 406 D CB 0.737 41.528 40.800 -0.015 0.000 1.169 406 D HN 0.451 nan 8.370 nan 0.000 0.489 407 V N 2.244 122.212 119.914 0.090 0.000 2.472 407 V HA 0.575 4.695 4.120 0.000 0.000 0.290 407 V C 0.199 176.223 176.094 -0.117 0.000 1.037 407 V CA -0.353 61.964 62.300 0.028 0.000 0.908 407 V CB 1.351 33.193 31.823 0.031 0.000 0.985 407 V HN 0.785 nan 8.190 nan 0.000 0.454 408 S N 3.776 119.314 115.700 -0.270 0.000 2.579 408 S HA 0.777 5.247 4.470 0.000 0.000 0.272 408 S C -1.270 173.056 174.600 -0.456 0.000 1.141 408 S CA -0.748 57.225 58.200 -0.378 0.000 0.843 408 S CB 1.580 64.675 63.200 -0.175 0.000 1.122 408 S HN 0.222 nan 8.310 nan 0.000 0.468 409 F N 1.832 121.819 119.950 0.061 0.000 2.408 409 F HA 0.766 5.293 4.527 0.000 0.000 0.344 409 F C 0.901 176.730 175.800 0.048 0.000 1.112 409 F CA -0.375 57.654 58.000 0.048 0.000 1.096 409 F CB 1.811 40.841 39.000 0.051 0.000 1.129 409 F HN 0.791 nan 8.300 nan 0.000 0.486 410 S N 1.229 117.070 115.700 0.235 0.000 2.569 410 S HA 0.290 4.760 4.470 0.000 0.000 0.280 410 S C 0.610 175.286 174.600 0.126 0.000 1.111 410 S CA -0.404 57.883 58.200 0.145 0.000 0.887 410 S CB 1.812 65.071 63.200 0.098 0.000 1.095 410 S HN 0.668 nan 8.310 nan 0.000 0.476 411 T N 1.663 116.273 114.554 0.094 0.000 2.849 411 T HA -0.062 4.289 4.350 0.000 0.000 0.270 411 T C 1.654 176.394 174.700 0.067 0.000 1.066 411 T CA 1.617 63.760 62.100 0.072 0.000 1.130 411 T CB -0.395 68.506 68.868 0.055 0.000 0.864 411 T HN 0.629 nan 8.240 nan 0.000 0.481 412 R N -0.234 120.308 120.500 0.070 0.000 2.307 412 R HA 0.242 4.582 4.340 0.000 0.000 0.199 412 R C 0.688 177.037 176.300 0.081 0.000 1.000 412 R CA 0.588 56.727 56.100 0.066 0.000 1.023 412 R CB 0.002 30.337 30.300 0.058 0.000 0.908 412 R HN 0.461 nan 8.270 nan 0.000 0.473 413 G N -1.101 107.760 108.800 0.102 0.000 2.340 413 G HA2 -0.140 3.820 3.960 0.000 0.000 0.527 413 G HA3 -0.140 3.820 3.960 0.000 0.000 0.527 413 G C -1.080 173.917 174.900 0.161 0.000 1.381 413 G CA -0.933 44.243 45.100 0.126 0.000 1.001 413 G HN 0.007 nan 8.290 nan 0.000 0.626 414 T N 2.518 117.196 114.554 0.206 0.000 2.794 414 T HA 0.464 4.814 4.350 0.000 0.000 0.296 414 T C 0.292 175.089 174.700 0.163 0.000 0.949 414 T CA -0.222 62.007 62.100 0.215 0.000 1.101 414 T CB 1.125 70.158 68.868 0.275 0.000 0.905 414 T HN 0.497 nan 8.240 nan 0.000 0.516 415 Q N 2.967 122.816 119.800 0.082 0.000 2.288 415 Q HA 0.177 4.517 4.340 0.000 0.000 0.254 415 Q C 0.325 176.404 176.000 0.132 0.000 0.932 415 Q CA -0.224 55.630 55.803 0.086 0.000 0.902 415 Q CB 0.411 29.169 28.738 0.034 0.000 1.203 415 Q HN 0.623 nan 8.270 nan 0.000 0.415 416 N N 1.996 120.787 118.700 0.150 0.000 2.641 416 N HA -0.199 4.541 4.740 0.000 0.000 0.267 416 N C -1.377 174.334 175.510 0.336 0.000 1.087 416 N CA 0.724 53.879 53.050 0.176 0.000 0.731 416 N CB -0.567 38.002 38.487 0.136 0.000 0.886 416 N HN 0.745 nan 8.380 nan 0.000 0.547 417 W N 1.637 122.960 121.300 0.038 0.000 2.055 417 W HA 0.103 4.763 4.660 -0.000 0.000 0.291 417 W C -0.247 176.305 176.519 0.056 0.000 1.037 417 W CA -0.217 57.159 57.345 0.052 0.000 1.061 417 W CB 0.372 29.877 29.460 0.075 0.000 0.994 417 W HN 0.171 nan 8.180 nan 0.000 0.273 418 T N -1.357 113.081 114.554 -0.194 0.000 2.862 418 T HA 0.303 4.653 4.350 0.000 0.000 0.276 418 T C 0.978 175.487 174.700 -0.319 0.000 0.974 418 T CA -0.447 61.551 62.100 -0.170 0.000 0.966 418 T CB 1.937 70.740 68.868 -0.109 0.000 1.072 418 T HN 0.026 nan 8.240 nan 0.000 0.538 419 V N 1.079 120.886 119.914 -0.178 0.000 2.358 419 V HA -0.105 4.015 4.120 0.000 0.000 0.246 419 V C 2.914 178.884 176.094 -0.207 0.000 1.047 419 V CA 1.643 63.838 62.300 -0.176 0.000 1.035 419 V CB -0.893 30.879 31.823 -0.085 0.000 0.658 419 V HN 0.831 nan 8.190 nan 0.000 0.452 420 E N 0.332 120.435 120.200 -0.162 0.000 2.070 420 E HA -0.283 4.067 4.350 0.000 0.000 0.197 420 E C 2.325 178.804 176.600 -0.201 0.000 1.004 420 E CA 1.585 57.901 56.400 -0.141 0.000 0.805 420 E CB -0.359 29.282 29.700 -0.099 0.000 0.744 420 E HN 0.536 nan 8.360 nan 0.000 0.451 421 R N 0.644 120.963 120.500 -0.302 0.000 2.115 421 R HA -0.036 4.304 4.340 0.000 0.000 0.230 421 R C 2.511 178.488 176.300 -0.539 0.000 1.111 421 R CA 0.542 56.406 56.100 -0.394 0.000 0.976 421 R CB -0.185 29.829 30.300 -0.475 0.000 0.870 421 R HN 0.172 nan 8.270 nan 0.000 0.445 422 L N 0.696 121.534 121.223 -0.643 0.000 2.027 422 L HA -0.144 4.196 4.340 0.000 0.000 0.206 422 L C 2.021 178.794 176.870 -0.162 0.000 1.074 422 L CA 1.381 55.940 54.840 -0.469 0.000 0.745 422 L CB -0.307 41.561 42.059 -0.317 0.000 0.898 422 L HN 0.339 nan 8.230 nan 0.000 0.433 423 L N -0.306 120.833 121.223 -0.141 0.000 2.042 423 L HA -0.297 4.043 4.340 0.000 0.000 0.210 423 L C 2.672 179.547 176.870 0.008 0.000 1.076 423 L CA 1.741 56.556 54.840 -0.043 0.000 0.749 423 L CB -0.738 41.288 42.059 -0.056 0.000 0.893 423 L HN 0.509 nan 8.230 nan 0.000 0.432 424 Q N 0.374 120.143 119.800 -0.052 0.000 2.020 424 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 424 Q C 2.300 178.299 176.000 -0.000 0.000 0.982 424 Q CA 1.911 57.697 55.803 -0.028 0.000 0.838 424 Q CB -0.084 28.621 28.738 -0.055 0.000 0.899 424 Q HN 0.477 nan 8.270 nan 0.000 0.423 425 A N 0.060 122.872 122.820 -0.013 0.000 1.972 425 A HA -0.246 4.074 4.320 0.000 0.000 0.219 425 A C 1.783 179.382 177.584 0.025 0.000 1.169 425 A CA 1.825 53.886 52.037 0.040 0.000 0.635 425 A CB -0.934 18.136 19.000 0.117 0.000 0.810 425 A HN 0.693 nan 8.150 nan 0.000 0.446 426 H N -0.451 118.589 119.070 -0.049 0.000 2.270 426 H HA -0.063 4.493 4.556 0.000 0.000 0.299 426 H C 2.274 177.588 175.328 -0.024 0.000 1.077 426 H CA 2.116 58.138 56.048 -0.043 0.000 1.294 426 H CB -0.217 29.559 29.762 0.023 0.000 1.371 426 H HN 0.376 nan 8.280 nan 0.000 0.491 427 R N 0.084 120.582 120.500 -0.004 0.000 2.115 427 R HA -0.226 4.114 4.340 0.000 0.000 0.239 427 R C 2.477 178.744 176.300 -0.055 0.000 1.133 427 R CA 2.365 58.436 56.100 -0.048 0.000 0.935 427 R CB -0.305 30.004 30.300 0.015 0.000 0.853 427 R HN 0.599 nan 8.270 nan 0.000 0.433 428 Q N -0.013 119.781 119.800 -0.011 0.000 2.308 428 Q HA -0.187 4.153 4.340 0.000 0.000 0.209 428 Q C 2.080 178.120 176.000 0.066 0.000 0.985 428 Q CA 1.128 56.950 55.803 0.032 0.000 0.881 428 Q CB -0.072 28.696 28.738 0.049 0.000 0.917 428 Q HN 0.420 nan 8.270 nan 0.000 0.443 429 L N -0.145 121.048 121.223 -0.051 0.000 2.249 429 L HA -0.076 4.264 4.340 0.000 0.000 0.207 429 L C 2.030 178.910 176.870 0.016 0.000 1.090 429 L CA 0.637 55.411 54.840 -0.110 0.000 0.802 429 L CB 0.062 41.790 42.059 -0.552 0.000 0.947 429 L HN 0.176 nan 8.230 nan 0.000 0.453 430 E N 0.018 120.170 120.200 -0.079 0.000 2.158 430 E HA -0.175 4.175 4.350 0.000 0.000 0.191 430 E C 1.722 178.330 176.600 0.014 0.000 0.982 430 E CA 0.796 57.172 56.400 -0.040 0.000 0.823 430 E CB 0.134 29.758 29.700 -0.128 0.000 0.766 430 E HN 0.536 nan 8.360 nan 0.000 0.468 431 E N 0.428 120.640 120.200 0.021 0.000 2.338 431 E HA -0.081 4.269 4.350 0.000 0.000 0.197 431 E C 1.590 178.233 176.600 0.073 0.000 1.007 431 E CA 0.383 56.806 56.400 0.037 0.000 0.849 431 E CB 0.143 29.862 29.700 0.032 0.000 0.774 431 E HN 0.008 nan 8.360 nan 0.000 0.506 432 R N -0.163 120.422 120.500 0.142 0.000 2.334 432 R HA 0.099 4.439 4.340 0.000 0.000 0.216 432 R C 0.849 177.214 176.300 0.108 0.000 0.905 432 R CA 0.589 56.809 56.100 0.200 0.000 1.064 432 R CB 0.822 31.383 30.300 0.435 0.000 1.046 432 R HN 0.267 nan 8.270 nan 0.000 0.508 433 G N 0.970 109.804 108.800 0.057 0.000 2.165 433 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 433 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 433 G C -0.480 174.337 174.900 -0.138 0.000 1.035 433 G CA -0.178 44.889 45.100 -0.056 0.000 0.744 433 G HN 0.275 nan 8.290 nan 0.000 0.501 434 Y N -1.591 118.687 120.300 -0.036 0.000 2.496 434 Y HA 0.709 5.259 4.550 0.000 0.000 0.331 434 Y C 0.478 176.413 175.900 0.059 0.000 1.140 434 Y CA -0.652 57.436 58.100 -0.020 0.000 1.166 434 Y CB 2.318 40.708 38.460 -0.116 0.000 1.249 434 Y HN 0.372 nan 8.280 nan 0.000 0.479 435 V N 3.648 123.730 119.914 0.280 0.000 2.876 435 V HA 0.480 4.600 4.120 0.000 0.000 0.312 435 V C -1.446 174.782 176.094 0.223 0.000 1.085 435 V CA -1.062 61.364 62.300 0.210 0.000 0.945 435 V CB 1.578 33.413 31.823 0.021 0.000 1.017 435 V HN 0.595 nan 8.190 nan 0.000 0.428 436 F N 6.182 126.075 119.950 -0.095 0.000 2.443 436 F HA 0.513 5.040 4.527 0.000 0.000 0.353 436 F C 0.727 176.351 175.800 -0.292 0.000 1.101 436 F CA 0.574 58.233 58.000 -0.567 0.000 1.226 436 F CB 1.691 40.339 39.000 -0.587 0.000 1.140 436 F HN 0.405 nan 8.300 nan 0.000 0.557 437 V N 2.422 121.802 119.914 -0.889 0.000 3.502 437 V HA 0.747 4.867 4.120 0.000 0.000 0.288 437 V C 0.561 176.190 176.094 -0.774 0.000 1.461 437 V CA 0.445 62.379 62.300 -0.610 0.000 1.029 437 V CB -0.292 31.433 31.823 -0.163 0.000 0.843 437 V HN 1.225 nan 8.190 nan 0.000 0.438 438 G N -0.895 107.058 108.800 -1.411 0.000 2.327 438 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 438 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 438 G C -2.268 172.364 174.900 -0.447 0.000 1.290 438 G CA -0.667 43.930 45.100 -0.839 0.000 0.857 438 G HN 0.043 nan 8.290 nan 0.000 0.520 439 Y N -0.228 120.092 120.300 0.033 0.000 2.468 439 Y HA 0.734 5.284 4.550 0.000 0.000 0.342 439 Y C 0.095 176.068 175.900 0.121 0.000 1.021 439 Y CA -0.479 57.724 58.100 0.171 0.000 1.079 439 Y CB 2.447 41.022 38.460 0.191 0.000 1.226 439 Y HN 0.811 nan 8.280 nan 0.000 0.460 440 H N 0.557 119.738 119.070 0.185 0.000 2.689 440 H HA 0.653 5.209 4.556 0.000 0.000 0.346 440 H C -0.639 174.693 175.328 0.007 0.000 1.037 440 H CA -0.718 55.326 56.048 -0.006 0.000 1.234 440 H CB 1.355 31.076 29.762 -0.069 0.000 1.572 440 H HN 0.827 nan 8.280 nan 0.000 0.524 441 G N 2.915 111.450 108.800 -0.442 0.000 2.379 441 G HA2 0.515 4.475 3.960 0.000 0.000 0.327 441 G HA3 0.515 4.475 3.960 0.000 0.000 0.327 441 G C -0.835 173.794 174.900 -0.452 0.000 1.145 441 G CA -0.188 44.728 45.100 -0.305 0.000 0.905 441 G HN 0.708 nan 8.290 nan 0.000 0.466 442 T N 0.089 114.470 114.554 -0.288 0.000 2.648 442 T HA 0.590 4.940 4.350 0.000 0.000 0.304 442 T C -1.287 173.332 174.700 -0.136 0.000 1.312 442 T CA -0.675 61.282 62.100 -0.238 0.000 1.023 442 T CB 0.533 69.213 68.868 -0.313 0.000 1.612 442 T HN 0.700 nan 8.240 nan 0.000 0.487 443 F N 1.783 121.701 119.950 -0.054 0.000 2.375 443 F HA 0.588 5.115 4.527 0.000 0.000 0.333 443 F C 1.639 177.413 175.800 -0.044 0.000 1.104 443 F CA -1.137 56.836 58.000 -0.046 0.000 1.149 443 F CB 0.017 39.011 39.000 -0.010 0.000 1.190 443 F HN 0.501 nan 8.300 nan 0.000 0.533 444 L N 0.378 121.724 121.223 0.205 0.000 2.056 444 L HA -0.333 4.007 4.340 0.000 0.000 0.237 444 L C 2.389 179.379 176.870 0.200 0.000 1.106 444 L CA 2.327 57.263 54.840 0.160 0.000 0.829 444 L CB -0.759 41.421 42.059 0.201 0.000 0.924 444 L HN 0.750 nan 8.230 nan 0.000 0.447 445 E N -0.180 120.235 120.200 0.359 0.000 2.070 445 E HA -0.238 4.112 4.350 0.000 0.000 0.197 445 E C 2.148 178.826 176.600 0.131 0.000 1.004 445 E CA 1.622 58.209 56.400 0.312 0.000 0.805 445 E CB -0.421 29.530 29.700 0.419 0.000 0.744 445 E HN 0.556 nan 8.360 nan 0.000 0.451 446 A N 1.152 123.817 122.820 -0.258 0.000 1.865 446 A HA -0.189 4.131 4.320 0.000 0.000 0.217 446 A C 2.376 179.844 177.584 -0.194 0.000 1.191 446 A CA 2.352 54.092 52.037 -0.494 0.000 0.623 446 A CB -1.232 17.008 19.000 -1.267 0.000 0.826 446 A HN 0.309 nan 8.150 nan 0.000 0.444 447 A N -0.704 121.966 122.820 -0.250 0.000 1.848 447 A HA -0.346 3.974 4.320 0.000 0.000 0.217 447 A C 2.138 179.811 177.584 0.147 0.000 1.220 447 A CA 2.940 54.816 52.037 -0.269 0.000 0.645 447 A CB -1.110 17.297 19.000 -0.989 0.000 0.842 447 A HN 0.672 nan 8.150 nan 0.000 0.451 448 Q N -0.108 119.984 119.800 0.486 0.000 2.045 448 Q HA -0.276 4.064 4.340 0.000 0.000 0.215 448 Q C 2.205 178.477 176.000 0.453 0.000 1.026 448 Q CA 3.278 59.480 55.803 0.664 0.000 0.885 448 Q CB -0.914 28.088 28.738 0.440 0.000 0.984 448 Q HN 0.599 nan 8.270 nan 0.000 0.414 449 S N -0.905 114.947 115.700 0.253 0.000 2.369 449 S HA -0.222 4.248 4.470 0.000 0.000 0.225 449 S C 1.867 176.560 174.600 0.154 0.000 1.043 449 S CA 1.808 60.116 58.200 0.179 0.000 1.074 449 S CB -0.590 62.673 63.200 0.105 0.000 0.962 449 S HN 0.493 nan 8.310 nan 0.000 0.433 450 I N 0.878 121.510 120.570 0.103 0.000 2.118 450 I HA -0.163 4.007 4.170 0.000 0.000 0.241 450 I C 2.163 178.294 176.117 0.023 0.000 1.070 450 I CA 1.343 62.671 61.300 0.046 0.000 1.327 450 I CB -0.425 37.601 38.000 0.044 0.000 1.034 450 I HN 0.213 nan 8.210 nan 0.000 0.405 451 V N -0.110 119.826 119.914 0.037 0.000 3.141 451 V HA -0.142 3.978 4.120 0.000 0.000 0.265 451 V C 0.080 175.861 176.094 -0.521 0.000 1.126 451 V CA 1.127 63.289 62.300 -0.230 0.000 1.141 451 V CB -0.741 30.916 31.823 -0.278 0.000 0.743 451 V HN 0.209 nan 8.190 nan 0.000 0.492 452 F N -0.207 119.781 119.950 0.064 0.000 2.691 452 F HA 0.694 5.221 4.527 0.000 0.000 0.371 452 F C 0.787 176.607 175.800 0.034 0.000 1.159 452 F CA 0.241 58.264 58.000 0.039 0.000 1.174 452 F CB 1.445 40.460 39.000 0.025 0.000 1.419 452 F HN -0.047 nan 8.300 nan 0.000 0.514 453 G N 0.434 109.317 108.800 0.138 0.000 2.624 453 G HA2 0.280 4.240 3.960 0.000 0.000 0.190 453 G HA3 0.280 4.240 3.960 0.000 0.000 0.190 453 G C 0.420 175.346 174.900 0.044 0.000 1.008 453 G CA 0.052 45.208 45.100 0.094 0.000 0.731 453 G HN 1.423 nan 8.290 nan 0.000 0.478 454 G N -0.935 107.878 108.800 0.022 0.000 2.785 454 G HA2 0.182 4.142 3.960 0.000 0.000 0.685 454 G HA3 0.182 4.142 3.960 0.000 0.000 0.685 454 G C 0.153 175.020 174.900 -0.055 0.000 1.480 454 G CA -0.070 45.014 45.100 -0.025 0.000 0.915 454 G HN 1.463 nan 8.290 nan 0.000 0.576 455 V N 2.040 121.870 119.914 -0.140 0.000 2.694 455 V HA 0.381 4.501 4.120 0.000 0.000 0.306 455 V C 1.105 177.131 176.094 -0.113 0.000 1.054 455 V CA 0.904 63.059 62.300 -0.241 0.000 1.161 455 V CB 0.687 32.150 31.823 -0.600 0.000 0.916 455 V HN 0.874 nan 8.190 nan 0.000 0.490 456 R N 2.521 122.989 120.500 -0.055 0.000 2.522 456 R HA 0.559 4.899 4.340 0.000 0.000 0.273 456 R C -0.509 175.628 176.300 -0.271 0.000 1.133 456 R CA -0.457 55.597 56.100 -0.077 0.000 0.969 456 R CB 1.743 32.000 30.300 -0.072 0.000 1.235 456 R HN 0.855 nan 8.270 nan 0.000 0.433 457 A N 2.585 125.079 122.820 -0.543 0.000 2.429 457 A HA 0.458 4.778 4.320 0.000 0.000 0.242 457 A C -0.204 177.037 177.584 -0.572 0.000 1.088 457 A CA 0.186 51.493 52.037 -1.216 0.000 0.784 457 A CB 0.411 18.545 19.000 -1.444 0.000 1.038 457 A HN 0.749 nan 8.150 nan 0.000 0.501 458 R N 0.253 120.460 120.500 -0.489 0.000 2.867 458 R HA 0.300 4.640 4.340 0.000 0.000 0.288 458 R C -0.818 175.370 176.300 -0.187 0.000 1.360 458 R CA -0.069 55.883 56.100 -0.247 0.000 1.042 458 R CB 1.231 31.439 30.300 -0.153 0.000 1.287 458 R HN 0.905 nan 8.270 nan 0.000 0.404 459 S N 2.168 117.776 115.700 -0.153 0.000 3.527 459 S HA -0.148 4.322 4.470 0.000 0.000 0.409 459 S C 0.086 174.633 174.600 -0.087 0.000 0.900 459 S CA 0.762 58.905 58.200 -0.095 0.000 1.320 459 S CB -0.762 62.405 63.200 -0.055 0.000 0.915 459 S HN 0.492 nan 8.310 nan 0.000 0.575 460 Q N 1.075 120.808 119.800 -0.112 0.000 2.212 460 Q HA 0.325 4.665 4.340 0.000 0.000 0.238 460 Q C 0.229 176.235 176.000 0.010 0.000 0.955 460 Q CA -0.677 55.100 55.803 -0.043 0.000 0.906 460 Q CB 0.496 29.203 28.738 -0.053 0.000 1.215 460 Q HN 0.488 nan 8.270 nan 0.000 0.478 461 D N 1.619 122.053 120.400 0.056 0.000 2.359 461 D HA 0.043 4.683 4.640 0.000 0.000 0.250 461 D C 0.810 177.146 176.300 0.059 0.000 1.264 461 D CA 0.043 54.075 54.000 0.054 0.000 0.911 461 D CB 0.323 41.165 40.800 0.070 0.000 1.056 461 D HN 0.429 nan 8.370 nan 0.000 0.499 462 L N 2.509 123.754 121.223 0.036 0.000 2.651 462 L HA -0.116 4.224 4.340 0.000 0.000 0.236 462 L C 1.109 177.999 176.870 0.034 0.000 1.173 462 L CA 0.661 55.521 54.840 0.033 0.000 0.843 462 L CB -0.107 41.960 42.059 0.014 0.000 0.964 462 L HN 0.311 nan 8.230 nan 0.000 0.454 463 D N 0.316 120.741 120.400 0.041 0.000 2.366 463 D HA 0.115 4.755 4.640 0.000 0.000 0.205 463 D C 1.069 177.401 176.300 0.053 0.000 1.022 463 D CA 0.260 54.282 54.000 0.038 0.000 0.868 463 D CB 0.467 41.288 40.800 0.036 0.000 0.953 463 D HN 0.203 nan 8.370 nan 0.000 0.514 464 A N 1.747 124.615 122.820 0.079 0.000 2.395 464 A HA 0.255 4.575 4.320 0.000 0.000 0.286 464 A C 1.486 179.127 177.584 0.095 0.000 1.193 464 A CA -0.322 51.785 52.037 0.116 0.000 0.852 464 A CB -0.358 18.733 19.000 0.153 0.000 1.118 464 A HN 0.260 nan 8.150 nan 0.000 0.524 465 I N -1.338 119.260 120.570 0.046 0.000 2.617 465 I HA 0.014 4.185 4.170 0.000 0.000 0.256 465 I C 0.761 176.729 176.117 -0.249 0.000 1.167 465 I CA 0.432 61.650 61.300 -0.136 0.000 1.469 465 I CB -0.019 37.814 38.000 -0.278 0.000 1.098 465 I HN 0.661 nan 8.210 nan 0.000 0.436 466 W N 3.786 125.134 121.300 0.079 0.000 3.269 466 W HA 0.297 4.957 4.660 0.000 0.000 0.413 466 W C 0.968 177.568 176.519 0.136 0.000 1.057 466 W CA -0.779 56.614 57.345 0.080 0.000 1.953 466 W CB -0.263 29.269 29.460 0.119 0.000 1.053 466 W HN 0.093 nan 8.180 nan 0.000 0.753 467 R N 0.833 121.496 120.500 0.271 0.000 2.694 467 R HA 0.647 4.987 4.340 0.000 0.000 0.268 467 R C 0.499 176.878 176.300 0.131 0.000 1.061 467 R CA 0.810 57.122 56.100 0.353 0.000 1.133 467 R CB 0.588 31.137 30.300 0.415 0.000 1.020 467 R HN 0.125 nan 8.270 nan 0.000 0.475 468 G N 1.255 110.037 108.800 -0.031 0.000 2.345 468 G HA2 0.127 4.087 3.960 0.000 0.000 0.285 468 G HA3 0.127 4.087 3.960 0.000 0.000 0.285 468 G C -2.028 172.274 174.900 -0.997 0.000 1.297 468 G CA -0.749 43.673 45.100 -1.130 0.000 0.875 468 G HN 0.503 nan 8.290 nan 0.000 0.506 469 F N 1.616 120.864 119.950 -1.170 0.000 2.361 469 F HA 0.741 5.268 4.527 0.000 0.000 0.364 469 F C -0.599 175.027 175.800 -0.289 0.000 1.120 469 F CA -1.382 56.243 58.000 -0.624 0.000 1.102 469 F CB 0.522 39.157 39.000 -0.608 0.000 1.183 469 F HN 0.366 nan 8.300 nan 0.000 0.476 470 Y N 6.972 126.986 120.300 -0.477 0.000 2.319 470 Y HA 0.500 5.050 4.550 0.000 0.000 0.328 470 Y C 0.488 176.142 175.900 -0.410 0.000 1.133 470 Y CA -0.484 57.399 58.100 -0.361 0.000 1.265 470 Y CB 0.709 39.004 38.460 -0.276 0.000 1.218 470 Y HN 0.555 nan 8.280 nan 0.000 0.508 471 I N -0.279 120.208 120.570 -0.138 0.000 3.354 471 I HA 1.053 5.223 4.170 0.000 0.000 0.316 471 I C -1.400 174.719 176.117 0.002 0.000 1.182 471 I CA -1.458 59.801 61.300 -0.068 0.000 0.942 471 I CB 2.394 40.361 38.000 -0.055 0.000 1.299 471 I HN 0.495 nan 8.210 nan 0.000 0.473 472 A N 0.569 123.426 122.820 0.061 0.000 2.547 472 A HA 0.680 5.000 4.320 0.000 0.000 0.297 472 A C 0.271 177.944 177.584 0.148 0.000 1.056 472 A CA -0.106 51.989 52.037 0.098 0.000 0.688 472 A CB 1.214 20.285 19.000 0.119 0.000 1.282 472 A HN 1.139 nan 8.150 nan 0.000 0.400 473 G N 0.087 108.956 108.800 0.114 0.000 2.403 473 G HA2 0.025 3.985 3.960 0.000 0.000 0.216 473 G HA3 0.025 3.985 3.960 0.000 0.000 0.216 473 G C 0.323 175.403 174.900 0.299 0.000 1.154 473 G CA 1.083 46.263 45.100 0.133 0.000 0.784 473 G HN 0.725 nan 8.290 nan 0.000 0.538 474 D N 0.784 121.309 120.400 0.208 0.000 2.336 474 D HA 0.189 4.829 4.640 0.000 0.000 0.249 474 D C -0.741 175.633 176.300 0.124 0.000 1.213 474 D CA -2.470 51.630 54.000 0.167 0.000 0.870 474 D CB 1.828 42.682 40.800 0.090 0.000 1.076 474 D HN 0.049 nan 8.370 nan 0.000 0.483 475 P HA -0.237 nan 4.420 nan 0.000 0.216 475 P C 1.127 178.376 177.300 -0.084 0.000 1.150 475 P CA 1.263 64.133 63.100 -0.382 0.000 0.843 475 P CB 0.175 31.345 31.700 -0.883 0.000 0.787 476 A N 0.195 122.980 122.820 -0.059 0.000 1.927 476 A HA -0.216 4.104 4.320 0.000 0.000 0.220 476 A C 2.272 179.885 177.584 0.047 0.000 1.185 476 A CA 2.108 54.119 52.037 -0.044 0.000 0.639 476 A CB -1.700 17.262 19.000 -0.065 0.000 0.820 476 A HN 0.241 nan 8.150 nan 0.000 0.451 477 L N -0.651 120.619 121.223 0.077 0.000 2.093 477 L HA 0.046 4.386 4.340 0.000 0.000 0.208 477 L C 2.597 179.606 176.870 0.232 0.000 1.085 477 L CA 2.137 57.058 54.840 0.135 0.000 0.755 477 L CB -0.815 41.324 42.059 0.133 0.000 0.904 477 L HN 0.329 nan 8.230 nan 0.000 0.435 478 A N -1.539 121.396 122.820 0.192 0.000 1.929 478 A HA -0.241 4.079 4.320 0.000 0.000 0.216 478 A C 2.269 179.987 177.584 0.224 0.000 1.176 478 A CA 1.351 53.503 52.037 0.192 0.000 0.628 478 A CB -1.163 17.916 19.000 0.132 0.000 0.816 478 A HN 0.586 nan 8.150 nan 0.000 0.444 479 Y N 1.176 121.490 120.300 0.022 0.000 2.139 479 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 479 Y C 2.336 178.229 175.900 -0.010 0.000 1.179 479 Y CA 1.502 59.593 58.100 -0.014 0.000 1.161 479 Y CB -0.692 37.736 38.460 -0.052 0.000 0.970 479 Y HN 0.254 nan 8.280 nan 0.000 0.511 480 G N -2.050 106.882 108.800 0.220 0.000 2.535 480 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 480 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 480 G C 0.799 175.563 174.900 -0.225 0.000 1.122 480 G CA 0.910 45.992 45.100 -0.030 0.000 0.769 480 G HN 0.587 nan 8.290 nan 0.000 0.549 481 Y N -0.389 119.870 120.300 -0.067 0.000 2.481 481 Y HA 0.492 5.042 4.550 0.000 0.000 0.247 481 Y C 1.795 177.611 175.900 -0.140 0.000 1.151 481 Y CA -0.362 57.678 58.100 -0.101 0.000 1.238 481 Y CB 0.612 38.988 38.460 -0.140 0.000 1.179 481 Y HN 0.157 nan 8.280 nan 0.000 0.524 482 A N 1.950 124.724 122.820 -0.077 0.000 3.037 482 A HA 0.441 4.761 4.320 0.000 0.000 0.272 482 A C -0.042 177.469 177.584 -0.121 0.000 1.723 482 A CA -0.030 51.913 52.037 -0.157 0.000 1.413 482 A CB -1.159 17.654 19.000 -0.312 0.000 1.112 482 A HN 0.539 nan 8.150 nan 0.000 0.606 483 Q N -0.369 119.426 119.800 -0.008 0.000 2.647 483 Q HA 0.314 4.654 4.340 0.000 0.000 0.283 483 Q C -1.837 174.204 176.000 0.069 0.000 0.943 483 Q CA -1.111 54.699 55.803 0.011 0.000 0.813 483 Q CB 0.583 29.303 28.738 -0.030 0.000 1.477 483 Q HN 0.223 nan 8.270 nan 0.000 0.393 484 D N 1.057 121.474 120.400 0.029 0.000 2.423 484 D HA 0.005 4.645 4.640 0.000 0.000 0.238 484 D C -0.198 176.084 176.300 -0.031 0.000 1.142 484 D CA 0.358 54.335 54.000 -0.039 0.000 0.884 484 D CB 0.976 41.727 40.800 -0.083 0.000 1.199 484 D HN 0.536 nan 8.370 nan 0.000 0.438 485 Q N 0.434 120.202 119.800 -0.052 0.000 2.175 485 Q HA 0.130 4.470 4.340 0.000 0.000 0.225 485 Q C -0.600 175.372 176.000 -0.046 0.000 0.837 485 Q CA -0.024 55.764 55.803 -0.025 0.000 1.032 485 Q CB 0.790 29.541 28.738 0.021 0.000 1.137 485 Q HN 0.287 nan 8.270 nan 0.000 0.483 486 E N 0.874 121.031 120.200 -0.072 0.000 2.381 486 E HA 0.215 4.565 4.350 0.000 0.000 0.286 486 E C -2.702 173.857 176.600 -0.068 0.000 0.960 486 E CA -1.580 54.779 56.400 -0.067 0.000 0.793 486 E CB 1.999 31.648 29.700 -0.084 0.000 1.225 486 E HN -0.005 nan 8.360 nan 0.000 0.420 487 P HA 0.084 nan 4.420 nan 0.000 0.272 487 P C -0.379 176.895 177.300 -0.044 0.000 1.254 487 P CA -0.076 63.000 63.100 -0.041 0.000 0.795 487 P CB 0.893 32.576 31.700 -0.029 0.000 1.022 488 D N -1.638 118.742 120.400 -0.034 0.000 2.487 488 D HA 0.399 5.039 4.640 0.000 0.000 0.262 488 D C 1.316 177.602 176.300 -0.023 0.000 1.130 488 D CA -0.512 53.469 54.000 -0.031 0.000 1.038 488 D CB 0.710 41.495 40.800 -0.025 0.000 1.142 488 D HN 0.238 nan 8.370 nan 0.000 0.575 489 A N 0.537 123.346 122.820 -0.019 0.000 2.032 489 A HA -0.184 4.136 4.320 0.000 0.000 0.221 489 A C 1.530 179.108 177.584 -0.011 0.000 1.165 489 A CA 1.720 53.749 52.037 -0.014 0.000 0.645 489 A CB -0.773 18.221 19.000 -0.011 0.000 0.807 489 A HN 0.620 nan 8.150 nan 0.000 0.453 490 R N -1.575 118.919 120.500 -0.010 0.000 3.311 490 R HA 0.447 4.787 4.340 0.000 0.000 0.332 490 R C 0.917 177.212 176.300 -0.008 0.000 1.317 490 R CA 0.298 56.393 56.100 -0.008 0.000 1.192 490 R CB -0.860 29.437 30.300 -0.005 0.000 1.454 490 R HN 0.498 nan 8.270 nan 0.000 0.605 491 G N 1.273 110.067 108.800 -0.011 0.000 2.230 491 G HA2 -0.352 3.608 3.960 0.000 0.000 0.270 491 G HA3 -0.352 3.608 3.960 0.000 0.000 0.270 491 G C 0.162 175.054 174.900 -0.012 0.000 0.987 491 G CA 0.530 45.623 45.100 -0.012 0.000 0.664 491 G HN 0.411 nan 8.290 nan 0.000 0.539 492 R N -0.228 120.265 120.500 -0.011 0.000 2.531 492 R HA 0.654 4.994 4.340 0.000 0.000 0.273 492 R C 0.328 176.619 176.300 -0.016 0.000 1.070 492 R CA -0.681 55.413 56.100 -0.010 0.000 1.112 492 R CB 0.641 30.938 30.300 -0.005 0.000 1.049 492 R HN 0.292 nan 8.270 nan 0.000 0.508 493 I N 4.122 124.684 120.570 -0.014 0.000 2.466 493 I HA 0.222 4.392 4.170 0.000 0.000 0.279 493 I C 0.526 176.638 176.117 -0.010 0.000 1.033 493 I CA -0.808 60.480 61.300 -0.018 0.000 1.123 493 I CB 1.018 39.006 38.000 -0.020 0.000 1.237 493 I HN 0.369 nan 8.210 nan 0.000 0.460 494 R N 4.408 124.904 120.500 -0.006 0.000 2.543 494 R HA 0.411 4.751 4.340 0.000 0.000 0.268 494 R C -0.444 175.859 176.300 0.006 0.000 1.067 494 R CA -0.612 55.492 56.100 0.006 0.000 1.142 494 R CB 0.389 30.699 30.300 0.017 0.000 1.110 494 R HN 0.524 nan 8.270 nan 0.000 0.549 495 N N -0.366 118.336 118.700 0.004 0.000 2.326 495 N HA 0.196 4.936 4.740 0.000 0.000 0.239 495 N C 0.236 175.740 175.510 -0.009 0.000 1.301 495 N CA -0.023 53.014 53.050 -0.021 0.000 0.909 495 N CB 0.146 38.617 38.487 -0.026 0.000 1.156 495 N HN 0.750 nan 8.380 nan 0.000 0.462 496 G N -1.969 106.796 108.800 -0.058 0.000 3.234 496 G HA2 0.747 4.707 3.960 0.000 0.000 0.159 496 G HA3 0.747 4.707 3.960 0.000 0.000 0.159 496 G C -1.471 173.358 174.900 -0.118 0.000 1.175 496 G CA -0.188 44.882 45.100 -0.049 0.000 0.900 496 G HN 0.877 nan 8.290 nan 0.000 0.621 497 A N -1.272 121.432 122.820 -0.194 0.000 2.566 497 A HA 0.745 5.065 4.320 0.000 0.000 0.292 497 A C -1.450 176.008 177.584 -0.211 0.000 1.112 497 A CA -0.535 51.362 52.037 -0.234 0.000 0.707 497 A CB 1.345 20.078 19.000 -0.446 0.000 1.302 497 A HN 0.553 nan 8.150 nan 0.000 0.409 498 L N 1.776 122.930 121.223 -0.116 0.000 2.280 498 L HA 0.384 4.724 4.340 0.000 0.000 0.287 498 L C -1.276 175.648 176.870 0.090 0.000 1.023 498 L CA -0.749 54.089 54.840 -0.003 0.000 0.819 498 L CB 1.161 43.249 42.059 0.048 0.000 1.212 498 L HN 0.525 nan 8.230 nan 0.000 0.420 499 L N 4.558 125.862 121.223 0.135 0.000 2.322 499 L HA 0.459 4.799 4.340 0.000 0.000 0.279 499 L C 0.224 177.300 176.870 0.344 0.000 1.036 499 L CA -0.230 54.727 54.840 0.196 0.000 0.807 499 L CB 1.500 43.661 42.059 0.169 0.000 1.226 499 L HN 0.444 nan 8.230 nan 0.000 0.433 500 R N 1.597 122.293 120.500 0.327 0.000 2.294 500 R HA 0.607 4.947 4.340 0.000 0.000 0.319 500 R C -1.106 175.383 176.300 0.316 0.000 0.984 500 R CA -0.672 55.626 56.100 0.330 0.000 0.861 500 R CB 1.516 32.011 30.300 0.325 0.000 1.104 500 R HN 0.324 nan 8.270 nan 0.000 0.451 501 V N 4.650 124.670 119.914 0.178 0.000 2.394 501 V HA 0.338 4.458 4.120 0.000 0.000 0.282 501 V C -0.776 175.296 176.094 -0.037 0.000 1.031 501 V CA -0.644 61.728 62.300 0.120 0.000 0.881 501 V CB 0.794 32.673 31.823 0.094 0.000 0.982 501 V HN 0.589 nan 8.190 nan 0.000 0.451 502 Y N 3.100 123.444 120.300 0.074 0.000 2.485 502 Y HA 0.740 5.290 4.550 0.000 0.000 0.345 502 Y C 0.173 176.120 175.900 0.079 0.000 0.998 502 Y CA -0.860 57.279 58.100 0.066 0.000 1.059 502 Y CB 2.266 40.715 38.460 -0.019 0.000 1.234 502 Y HN 0.567 nan 8.280 nan 0.000 0.461 503 V N -0.453 119.631 119.914 0.284 0.000 3.126 503 V HA 0.794 4.914 4.120 0.000 0.000 0.314 503 V C -3.133 173.116 176.094 0.257 0.000 1.138 503 V CA -3.500 58.956 62.300 0.260 0.000 1.034 503 V CB 2.247 34.185 31.823 0.190 0.000 1.075 503 V HN 0.472 nan 8.190 nan 0.000 0.442 504 P HA 0.408 nan 4.420 nan 0.000 0.282 504 P C 0.365 177.575 177.300 -0.151 0.000 1.262 504 P CA -0.238 62.674 63.100 -0.313 0.000 0.773 504 P CB 0.776 32.311 31.700 -0.274 0.000 0.879 505 R N 2.646 123.040 120.500 -0.177 0.000 2.170 505 R HA -0.164 4.176 4.340 0.000 0.000 0.242 505 R C 1.622 177.864 176.300 -0.096 0.000 1.145 505 R CA 2.052 58.082 56.100 -0.117 0.000 0.984 505 R CB -0.422 29.819 30.300 -0.098 0.000 0.869 505 R HN 0.555 nan 8.270 nan 0.000 0.455 506 S N -0.637 115.002 115.700 -0.102 0.000 2.653 506 S HA -0.064 4.406 4.470 0.000 0.000 0.233 506 S C 1.301 175.889 174.600 -0.019 0.000 0.970 506 S CA 0.996 59.160 58.200 -0.061 0.000 0.947 506 S CB 0.058 63.217 63.200 -0.068 0.000 0.771 506 S HN 0.385 nan 8.310 nan 0.000 0.538 507 S N 0.047 115.750 115.700 0.006 0.000 2.603 507 S HA 0.339 4.809 4.470 0.000 0.000 0.232 507 S C 1.377 176.072 174.600 0.159 0.000 1.016 507 S CA -0.370 57.885 58.200 0.092 0.000 0.976 507 S CB -0.620 62.674 63.200 0.157 0.000 0.921 507 S HN 0.429 nan 8.310 nan 0.000 0.516 508 L N 1.357 122.586 121.223 0.010 0.000 2.089 508 L HA -0.069 4.271 4.340 0.000 0.000 0.213 508 L C -0.818 176.072 176.870 0.033 0.000 1.079 508 L CA 1.480 56.283 54.840 -0.062 0.000 0.758 508 L CB -1.848 40.128 42.059 -0.139 0.000 0.891 508 L HN 0.268 nan 8.230 nan 0.000 0.433 509 P HA -0.167 nan 4.420 nan 0.000 0.218 509 P C 1.293 178.540 177.300 -0.089 0.000 1.146 509 P CA 1.694 64.770 63.100 -0.041 0.000 0.813 509 P CB -0.121 31.584 31.700 0.008 0.000 0.778 510 G N -2.794 106.030 108.800 0.041 0.000 3.042 510 G HA2 0.022 3.982 3.960 0.000 0.000 0.212 510 G HA3 0.022 3.982 3.960 0.000 0.000 0.212 510 G C -0.078 174.774 174.900 -0.080 0.000 1.166 510 G CA -0.146 45.006 45.100 0.086 0.000 0.767 510 G HN 0.123 nan 8.290 nan 0.000 0.546 511 F N 1.068 120.771 119.950 -0.412 0.000 2.421 511 F HA 0.566 5.093 4.527 0.000 0.000 0.358 511 F C -0.097 175.302 175.800 -0.668 0.000 1.115 511 F CA -1.022 56.665 58.000 -0.522 0.000 1.160 511 F CB 0.638 39.219 39.000 -0.698 0.000 1.123 511 F HN -0.013 nan 8.300 nan 0.000 0.508 512 Y N 2.006 122.202 120.300 -0.173 0.000 2.686 512 Y HA 0.775 5.325 4.550 0.000 0.000 0.330 512 Y C -0.066 175.829 175.900 -0.008 0.000 1.082 512 Y CA -1.522 56.553 58.100 -0.042 0.000 1.158 512 Y CB 1.633 40.061 38.460 -0.054 0.000 1.333 512 Y HN 0.450 nan 8.280 nan 0.000 0.519 513 R N -0.778 119.872 120.500 0.249 0.000 2.817 513 R HA 0.891 5.231 4.340 0.000 0.000 0.268 513 R C -1.548 174.837 176.300 0.142 0.000 1.027 513 R CA -0.854 55.366 56.100 0.200 0.000 0.928 513 R CB 2.213 32.664 30.300 0.253 0.000 1.228 513 R HN 0.682 nan 8.270 nan 0.000 0.469 514 T N -1.227 113.391 114.554 0.107 0.000 2.769 514 T HA 0.288 4.638 4.350 0.000 0.000 0.306 514 T C -0.302 174.434 174.700 0.059 0.000 1.400 514 T CA -0.510 61.636 62.100 0.076 0.000 1.007 514 T CB 1.822 70.729 68.868 0.065 0.000 1.392 514 T HN 0.574 nan 8.240 nan 0.000 0.500 515 S N 0.687 116.414 115.700 0.044 0.000 2.503 515 S HA 0.360 4.830 4.470 0.000 0.000 0.215 515 S C 0.811 175.425 174.600 0.022 0.000 1.003 515 S CA -0.270 57.949 58.200 0.032 0.000 0.910 515 S CB -0.234 62.982 63.200 0.027 0.000 0.790 515 S HN 0.508 nan 8.310 nan 0.000 0.514 516 L N 2.320 123.557 121.223 0.024 0.000 2.472 516 L HA 0.236 4.576 4.340 0.000 0.000 0.260 516 L C 0.879 177.745 176.870 -0.007 0.000 1.209 516 L CA -0.370 54.477 54.840 0.012 0.000 0.817 516 L CB -0.050 42.023 42.059 0.024 0.000 1.106 516 L HN 0.115 nan 8.230 nan 0.000 0.479 517 T N -0.934 113.599 114.554 -0.034 0.000 2.743 517 T HA 0.261 4.611 4.350 0.000 0.000 0.293 517 T C 1.310 175.912 174.700 -0.163 0.000 0.945 517 T CA -0.888 61.168 62.100 -0.072 0.000 1.030 517 T CB 0.859 69.687 68.868 -0.067 0.000 0.912 517 T HN 0.318 nan 8.240 nan 0.000 0.483 518 L N 3.481 124.581 121.223 -0.205 0.000 1.988 518 L HA -0.245 4.095 4.340 0.000 0.000 0.240 518 L C 3.032 179.264 176.870 -1.063 0.000 1.096 518 L CA 2.681 57.239 54.840 -0.471 0.000 0.827 518 L CB -2.127 39.773 42.059 -0.264 0.000 0.916 518 L HN 0.935 nan 8.230 nan 0.000 0.440 519 A N -0.464 121.871 122.820 -0.807 0.000 2.131 519 A HA -0.148 4.173 4.320 0.000 0.000 0.224 519 A C 1.288 178.398 177.584 -0.790 0.000 1.172 519 A CA 1.790 53.296 52.037 -0.886 0.000 0.672 519 A CB -0.843 17.935 19.000 -0.369 0.000 0.815 519 A HN 0.581 nan 8.150 nan 0.000 0.477 520 A N -1.580 120.932 122.820 -0.514 0.000 2.269 520 A HA 0.628 4.948 4.320 0.000 0.000 0.319 520 A C -1.195 176.406 177.584 0.027 0.000 1.110 520 A CA -1.332 50.594 52.037 -0.185 0.000 0.847 520 A CB 0.401 19.339 19.000 -0.104 0.000 1.161 520 A HN 0.070 nan 8.150 nan 0.000 0.497 521 P HA -0.175 nan 4.420 nan 0.000 0.216 521 P C 1.291 178.677 177.300 0.144 0.000 1.153 521 P CA 1.523 64.733 63.100 0.183 0.000 0.848 521 P CB 0.072 31.843 31.700 0.118 0.000 0.787 522 E N 0.563 120.811 120.200 0.081 0.000 2.187 522 E HA -0.234 4.116 4.350 0.000 0.000 0.199 522 E C 1.689 178.338 176.600 0.082 0.000 1.004 522 E CA 2.212 58.648 56.400 0.061 0.000 0.813 522 E CB -1.303 28.415 29.700 0.030 0.000 0.736 522 E HN 0.242 nan 8.360 nan 0.000 0.468 523 A N 1.483 124.376 122.820 0.122 0.000 1.984 523 A HA 0.410 4.730 4.320 0.000 0.000 0.214 523 A C 2.504 180.260 177.584 0.287 0.000 1.173 523 A CA 1.470 53.609 52.037 0.171 0.000 0.673 523 A CB -0.507 18.570 19.000 0.129 0.000 0.830 523 A HN 0.387 nan 8.150 nan 0.000 0.453 524 A N 0.210 123.287 122.820 0.427 0.000 1.883 524 A HA -0.161 4.159 4.320 0.000 0.000 0.222 524 A C 2.495 180.102 177.584 0.039 0.000 1.339 524 A CA 2.676 54.864 52.037 0.251 0.000 0.692 524 A CB -1.722 17.392 19.000 0.191 0.000 0.845 524 A HN 0.965 nan 8.150 nan 0.000 0.467 525 G N -1.022 107.800 108.800 0.037 0.000 2.469 525 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 525 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 525 G C 1.455 176.338 174.900 -0.029 0.000 1.150 525 G CA 1.671 46.764 45.100 -0.012 0.000 0.763 525 G HN 0.629 nan 8.290 nan 0.000 0.561 526 E N 0.203 120.406 120.200 0.005 0.000 2.110 526 E HA -0.072 4.278 4.350 0.000 0.000 0.193 526 E C 2.657 179.230 176.600 -0.045 0.000 0.988 526 E CA 0.957 57.351 56.400 -0.009 0.000 0.804 526 E CB -0.391 29.322 29.700 0.022 0.000 0.745 526 E HN 0.230 nan 8.360 nan 0.000 0.458 527 V N 1.124 121.024 119.914 -0.024 0.000 2.295 527 V HA -0.240 3.880 4.120 0.000 0.000 0.246 527 V C 2.125 178.086 176.094 -0.221 0.000 1.049 527 V CA 2.247 64.493 62.300 -0.088 0.000 1.024 527 V CB -0.605 31.200 31.823 -0.030 0.000 0.648 527 V HN 0.314 nan 8.190 nan 0.000 0.447 528 E N 0.004 120.074 120.200 -0.216 0.000 2.118 528 E HA -0.270 4.080 4.350 0.000 0.000 0.195 528 E C 2.388 178.837 176.600 -0.250 0.000 0.992 528 E CA 1.270 57.508 56.400 -0.270 0.000 0.804 528 E CB -0.242 29.340 29.700 -0.197 0.000 0.741 528 E HN 0.491 nan 8.360 nan 0.000 0.458 529 R N 1.040 121.435 120.500 -0.176 0.000 2.073 529 R HA -0.148 4.192 4.340 0.000 0.000 0.234 529 R C 2.318 178.486 176.300 -0.219 0.000 1.134 529 R CA 1.112 57.121 56.100 -0.150 0.000 0.952 529 R CB -0.169 30.076 30.300 -0.092 0.000 0.850 529 R HN 0.146 nan 8.270 nan 0.000 0.433 530 L N 1.033 122.093 121.223 -0.273 0.000 2.027 530 L HA -0.141 4.199 4.340 0.000 0.000 0.206 530 L C 2.589 178.962 176.870 -0.828 0.000 1.074 530 L CA 1.329 55.906 54.840 -0.438 0.000 0.745 530 L CB -0.505 41.345 42.059 -0.349 0.000 0.898 530 L HN 0.387 nan 8.230 nan 0.000 0.433 531 I N -2.196 117.928 120.570 -0.744 0.000 2.493 531 I HA 0.024 4.194 4.170 0.000 0.000 0.254 531 I C 1.432 177.185 176.117 -0.607 0.000 1.160 531 I CA 1.175 61.993 61.300 -0.803 0.000 1.445 531 I CB -0.469 37.060 38.000 -0.785 0.000 1.086 531 I HN 0.363 nan 8.210 nan 0.000 0.433 532 G N 1.722 110.239 108.800 -0.471 0.000 2.131 532 G HA2 -0.235 3.725 3.960 0.000 0.000 0.223 532 G HA3 -0.235 3.725 3.960 0.000 0.000 0.223 532 G C 0.050 174.876 174.900 -0.124 0.000 0.990 532 G CA 0.321 45.279 45.100 -0.236 0.000 0.671 532 G HN 1.148 nan 8.290 nan 0.000 0.521 533 H N -3.801 115.192 119.070 -0.130 0.000 2.935 533 H HA 0.653 5.209 4.556 0.000 0.000 0.297 533 H C -3.452 171.801 175.328 -0.125 0.000 1.423 533 H CA -1.460 54.524 56.048 -0.107 0.000 1.161 533 H CB -0.089 29.617 29.762 -0.092 0.000 1.841 533 H HN 0.119 nan 8.280 nan 0.000 0.506 534 P HA 0.142 nan 4.420 nan 0.000 0.274 534 P C 0.154 177.472 177.300 0.029 0.000 1.231 534 P CA -0.506 62.593 63.100 -0.002 0.000 0.790 534 P CB 0.693 32.388 31.700 -0.010 0.000 0.951 535 L N 3.374 124.514 121.223 -0.138 0.000 2.472 535 L HA 0.119 4.459 4.340 0.000 0.000 0.273 535 L C -1.356 175.453 176.870 -0.102 0.000 1.254 535 L CA -1.172 53.545 54.840 -0.205 0.000 0.823 535 L CB -0.454 41.334 42.059 -0.451 0.000 1.096 535 L HN 0.364 nan 8.230 nan 0.000 0.521 536 P HA 0.137 nan 4.420 nan 0.000 0.277 536 P C -0.817 176.449 177.300 -0.058 0.000 1.276 536 P CA -0.500 62.520 63.100 -0.133 0.000 0.788 536 P CB 0.619 32.293 31.700 -0.043 0.000 1.114 537 L N 0.300 121.461 121.223 -0.103 0.000 2.464 537 L HA 0.190 4.530 4.340 0.000 0.000 0.264 537 L C 1.811 178.675 176.870 -0.009 0.000 1.199 537 L CA -0.229 54.580 54.840 -0.051 0.000 0.818 537 L CB 0.011 41.972 42.059 -0.164 0.000 1.102 537 L HN 0.378 nan 8.230 nan 0.000 0.473 538 R N 1.242 121.756 120.500 0.023 0.000 2.712 538 R HA 0.417 4.757 4.340 0.000 0.000 0.132 538 R C 0.067 176.349 176.300 -0.030 0.000 1.923 538 R CA -0.051 56.036 56.100 -0.022 0.000 1.539 538 R CB -0.401 29.841 30.300 -0.097 0.000 1.362 538 R HN 0.398 nan 8.270 nan 0.000 0.472 539 L N 3.102 124.318 121.223 -0.012 0.000 2.923 539 L HA 0.268 4.608 4.340 0.000 0.000 0.231 539 L C -1.251 175.610 176.870 -0.015 0.000 1.300 539 L CA -0.198 54.634 54.840 -0.014 0.000 1.184 539 L CB -0.315 41.746 42.059 0.003 0.000 1.511 539 L HN 0.446 nan 8.230 nan 0.000 0.448 540 D N -0.633 119.714 120.400 -0.088 0.000 2.710 540 D HA 0.751 5.391 4.640 0.000 0.000 0.276 540 D C -1.022 175.077 176.300 -0.336 0.000 1.267 540 D CA -0.695 53.218 54.000 -0.145 0.000 0.772 540 D CB 1.364 42.177 40.800 0.021 0.000 1.299 540 D HN 0.030 nan 8.370 nan 0.000 0.421 541 A N -0.139 122.385 122.820 -0.493 0.000 2.594 541 A HA 0.837 5.157 4.320 0.000 0.000 0.291 541 A C -1.624 175.739 177.584 -0.368 0.000 1.105 541 A CA -0.815 50.876 52.037 -0.576 0.000 0.694 541 A CB 1.475 19.833 19.000 -1.069 0.000 1.291 541 A HN 0.768 nan 8.150 nan 0.000 0.410 542 I N 0.061 120.466 120.570 -0.274 0.000 2.730 542 I HA 0.700 4.870 4.170 0.000 0.000 0.298 542 I C -1.116 174.943 176.117 -0.097 0.000 1.089 542 I CA -0.241 60.987 61.300 -0.120 0.000 1.041 542 I CB 2.513 40.492 38.000 -0.035 0.000 1.235 542 I HN 0.646 nan 8.210 nan 0.000 0.423 543 T N 4.359 118.917 114.554 0.007 0.000 2.886 543 T HA 0.813 5.163 4.350 0.000 0.000 0.292 543 T C -0.496 174.257 174.700 0.090 0.000 1.012 543 T CA -0.626 61.518 62.100 0.074 0.000 0.982 543 T CB 1.716 70.723 68.868 0.231 0.000 1.018 543 T HN 0.939 nan 8.240 nan 0.000 0.451 544 G N 2.494 111.331 108.800 0.062 0.000 2.523 544 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 544 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 544 G C -3.417 171.502 174.900 0.033 0.000 1.450 544 G CA -1.165 43.965 45.100 0.050 0.000 0.790 544 G HN 0.420 nan 8.290 nan 0.000 0.496 545 P HA 0.037 nan 4.420 nan 0.000 0.260 545 P C 1.039 178.344 177.300 0.007 0.000 1.172 545 P CA 0.385 63.495 63.100 0.017 0.000 0.760 545 P CB 0.675 32.380 31.700 0.009 0.000 0.773 546 E N 3.720 123.933 120.200 0.022 0.000 2.209 546 E HA -0.216 4.134 4.350 0.000 0.000 0.196 546 E C -0.177 176.419 176.600 -0.006 0.000 0.993 546 E CA 1.099 57.514 56.400 0.025 0.000 0.819 546 E CB -0.031 29.700 29.700 0.052 0.000 0.745 546 E HN 0.626 nan 8.360 nan 0.000 0.477 547 E N -0.192 120.003 120.200 -0.009 0.000 2.398 547 E HA 0.050 4.400 4.350 0.000 0.000 0.280 547 E C -1.442 175.151 176.600 -0.013 0.000 1.122 547 E CA -0.735 55.652 56.400 -0.021 0.000 0.873 547 E CB 0.021 29.709 29.700 -0.020 0.000 1.294 547 E HN 0.230 nan 8.360 nan 0.000 0.435 548 E N 0.824 121.015 120.200 -0.016 0.000 3.025 548 E HA 0.092 4.442 4.350 0.000 0.000 0.248 548 E C 0.834 177.431 176.600 -0.005 0.000 0.938 548 E CA 0.816 57.211 56.400 -0.010 0.000 0.958 548 E CB -0.663 29.030 29.700 -0.011 0.000 0.898 548 E HN 1.189 nan 8.360 nan 0.000 0.537 549 G N 2.556 111.356 108.800 -0.001 0.000 2.220 549 G HA2 -0.330 3.630 3.960 0.000 0.000 0.269 549 G HA3 -0.330 3.630 3.960 0.000 0.000 0.269 549 G C 0.627 175.529 174.900 0.003 0.000 0.977 549 G CA 0.125 45.226 45.100 0.001 0.000 0.634 549 G HN 1.022 nan 8.290 nan 0.000 0.539 550 G N -0.290 108.513 108.800 0.004 0.000 2.653 550 G HA2 0.535 4.495 3.960 0.000 0.000 0.265 550 G HA3 0.535 4.495 3.960 0.000 0.000 0.265 550 G C 0.545 175.456 174.900 0.019 0.000 1.237 550 G CA -0.100 45.006 45.100 0.010 0.000 0.946 550 G HN 0.729 nan 8.290 nan 0.000 0.522 551 R N -1.275 119.242 120.500 0.028 0.000 2.649 551 R HA 0.365 4.705 4.340 0.000 0.000 0.270 551 R C -0.766 175.562 176.300 0.045 0.000 1.105 551 R CA -0.739 55.383 56.100 0.037 0.000 1.193 551 R CB 0.138 30.465 30.300 0.045 0.000 1.120 551 R HN 0.157 nan 8.270 nan 0.000 0.561 552 L N 1.075 122.329 121.223 0.052 0.000 2.334 552 L HA 0.240 4.580 4.340 0.000 0.000 0.277 552 L C 0.229 177.140 176.870 0.069 0.000 1.075 552 L CA 0.077 54.952 54.840 0.058 0.000 0.804 552 L CB 0.866 42.962 42.059 0.063 0.000 1.174 552 L HN 0.683 nan 8.230 nan 0.000 0.438 553 E N 0.220 120.457 120.200 0.062 0.000 2.248 553 E HA 0.618 4.968 4.350 0.000 0.000 0.267 553 E C -1.222 175.388 176.600 0.017 0.000 0.877 553 E CA -0.816 55.619 56.400 0.058 0.000 0.759 553 E CB 1.633 31.387 29.700 0.089 0.000 1.182 553 E HN 0.400 nan 8.360 nan 0.000 0.418 554 T N 3.349 117.895 114.554 -0.014 0.000 2.795 554 T HA 0.407 4.757 4.350 0.000 0.000 0.282 554 T C -0.073 174.486 174.700 -0.236 0.000 0.980 554 T CA -0.491 61.562 62.100 -0.077 0.000 1.012 554 T CB 0.390 69.251 68.868 -0.011 0.000 0.936 554 T HN 0.402 nan 8.240 nan 0.000 0.457 555 I N 4.411 124.779 120.570 -0.337 0.000 2.388 555 I HA 0.293 4.464 4.170 0.000 0.000 0.281 555 I C -0.309 175.539 176.117 -0.448 0.000 1.046 555 I CA -0.541 60.424 61.300 -0.558 0.000 1.187 555 I CB 0.746 38.357 38.000 -0.648 0.000 1.351 555 I HN 0.356 nan 8.210 nan 0.000 0.472 556 L N 5.483 126.469 121.223 -0.395 0.000 2.331 556 L HA 0.389 4.729 4.340 0.000 0.000 0.278 556 L C 1.141 177.759 176.870 -0.419 0.000 1.106 556 L CA -0.307 54.310 54.840 -0.371 0.000 0.824 556 L CB 0.691 42.624 42.059 -0.210 0.000 1.142 556 L HN 0.570 nan 8.230 nan 0.000 0.443 557 G N 1.595 110.184 108.800 -0.352 0.000 2.491 557 G HA2 0.008 3.968 3.960 0.000 0.000 0.242 557 G HA3 0.008 3.968 3.960 0.000 0.000 0.242 557 G C 0.340 175.081 174.900 -0.266 0.000 1.266 557 G CA -0.328 44.588 45.100 -0.306 0.000 0.844 557 G HN 0.851 nan 8.290 nan 0.000 0.571 558 W N 1.668 122.955 121.300 -0.021 0.000 2.302 558 W HA -0.092 4.568 4.660 0.000 0.000 0.320 558 W C -0.123 176.368 176.519 -0.046 0.000 1.241 558 W CA 1.640 58.971 57.345 -0.024 0.000 1.264 558 W CB -0.988 28.467 29.460 -0.008 0.000 1.154 558 W HN 0.498 nan 8.180 nan 0.000 0.483 559 P HA -0.259 nan 4.420 nan 0.000 0.214 559 P C 1.883 179.210 177.300 0.046 0.000 1.163 559 P CA 1.727 64.880 63.100 0.089 0.000 0.889 559 P CB -0.395 31.330 31.700 0.041 0.000 0.790 560 L N -0.956 120.264 121.223 -0.005 0.000 2.042 560 L HA -0.225 4.115 4.340 0.000 0.000 0.210 560 L C 2.180 179.037 176.870 -0.021 0.000 1.076 560 L CA 2.027 56.852 54.840 -0.025 0.000 0.749 560 L CB -0.996 41.004 42.059 -0.099 0.000 0.893 560 L HN -0.040 nan 8.230 nan 0.000 0.432 561 A N -0.059 122.724 122.820 -0.062 0.000 1.917 561 A HA -0.271 4.049 4.320 0.000 0.000 0.219 561 A C 1.961 179.487 177.584 -0.096 0.000 1.182 561 A CA 2.032 53.994 52.037 -0.125 0.000 0.633 561 A CB -0.601 18.277 19.000 -0.203 0.000 0.819 561 A HN 0.634 nan 8.150 nan 0.000 0.448 562 E N -0.883 119.326 120.200 0.016 0.000 2.268 562 E HA -0.122 4.228 4.350 0.000 0.000 0.195 562 E C 1.372 177.978 176.600 0.010 0.000 0.995 562 E CA 0.416 56.824 56.400 0.012 0.000 0.836 562 E CB -0.105 29.625 29.700 0.049 0.000 0.763 562 E HN 0.326 nan 8.360 nan 0.000 0.491 563 R N 1.407 121.922 120.500 0.025 0.000 2.334 563 R HA 0.048 4.388 4.340 0.000 0.000 0.220 563 R C 0.918 177.265 176.300 0.079 0.000 0.917 563 R CA 0.260 56.395 56.100 0.058 0.000 1.073 563 R CB -0.340 29.998 30.300 0.063 0.000 1.056 563 R HN 0.218 nan 8.270 nan 0.000 0.506 564 T N -2.498 112.069 114.554 0.022 0.000 2.754 564 T HA 0.384 4.734 4.350 0.000 0.000 0.286 564 T C 0.390 175.081 174.700 -0.014 0.000 0.997 564 T CA -0.494 61.624 62.100 0.030 0.000 0.982 564 T CB 1.612 70.457 68.868 -0.038 0.000 1.027 564 T HN -0.180 nan 8.240 nan 0.000 0.529 565 V N 1.170 121.052 119.914 -0.052 0.000 2.524 565 V HA 0.493 4.613 4.120 0.000 0.000 0.297 565 V C -0.585 175.479 176.094 -0.051 0.000 1.035 565 V CA -0.792 61.388 62.300 -0.199 0.000 0.867 565 V CB 1.803 33.219 31.823 -0.678 0.000 1.004 565 V HN 0.921 nan 8.190 nan 0.000 0.426 566 V N 6.477 126.376 119.914 -0.025 0.000 2.628 566 V HA 0.688 4.808 4.120 0.000 0.000 0.306 566 V C -0.197 175.919 176.094 0.038 0.000 1.045 566 V CA -0.568 61.779 62.300 0.078 0.000 0.905 566 V CB 1.879 33.741 31.823 0.064 0.000 0.997 566 V HN 0.835 nan 8.190 nan 0.000 0.436 567 I N 1.260 121.909 120.570 0.131 0.000 3.074 567 I HA 0.753 4.923 4.170 0.000 0.000 0.310 567 I C -3.007 173.139 176.117 0.048 0.000 1.153 567 I CA -2.951 58.375 61.300 0.043 0.000 0.993 567 I CB 2.485 40.588 38.000 0.171 0.000 1.237 567 I HN 0.333 nan 8.210 nan 0.000 0.443 568 P HA 0.115 nan 4.420 nan 0.000 0.270 568 P C -0.765 176.708 177.300 0.289 0.000 1.223 568 P CA -0.019 62.901 63.100 -0.300 0.000 0.785 568 P CB 0.790 31.605 31.700 -1.474 0.000 0.923 569 S N 0.634 116.546 115.700 0.353 0.000 2.690 569 S HA 0.578 5.048 4.470 0.000 0.000 0.291 569 S C 0.885 175.817 174.600 0.555 0.000 1.138 569 S CA -0.231 58.263 58.200 0.491 0.000 1.013 569 S CB 0.592 64.030 63.200 0.396 0.000 1.053 569 S HN 0.366 nan 8.310 nan 0.000 0.539 570 A N 2.857 125.928 122.820 0.419 0.000 2.275 570 A HA 0.395 4.715 4.320 0.000 0.000 0.212 570 A C 0.516 178.234 177.584 0.224 0.000 1.201 570 A CA -0.058 52.166 52.037 0.312 0.000 0.843 570 A CB -0.412 18.675 19.000 0.146 0.000 0.873 570 A HN 0.755 nan 8.150 nan 0.000 0.492 571 I N 3.030 123.727 120.570 0.212 0.000 2.363 571 I HA 0.172 4.342 4.170 0.000 0.000 0.292 571 I C -2.087 174.127 176.117 0.162 0.000 1.075 571 I CA -1.676 59.714 61.300 0.150 0.000 1.333 571 I CB 1.091 39.148 38.000 0.094 0.000 1.415 571 I HN 0.162 nan 8.210 nan 0.000 0.502 572 P HA 0.216 nan 4.420 nan 0.000 0.284 572 P C -0.500 176.895 177.300 0.159 0.000 1.258 572 P CA -0.362 62.824 63.100 0.143 0.000 0.824 572 P CB 1.311 33.090 31.700 0.132 0.000 1.038 573 T N -1.662 112.930 114.554 0.064 0.000 2.918 573 T HA 0.291 4.641 4.350 0.000 0.000 0.283 573 T C -0.157 174.590 174.700 0.079 0.000 1.001 573 T CA -0.670 61.418 62.100 -0.020 0.000 1.041 573 T CB 0.793 69.527 68.868 -0.223 0.000 1.028 573 T HN 0.254 nan 8.240 nan 0.000 0.511 574 D N 2.096 122.572 120.400 0.126 0.000 2.274 574 D HA 0.295 4.935 4.640 0.000 0.000 0.239 574 D C -1.273 175.063 176.300 0.060 0.000 1.104 574 D CA -2.314 51.747 54.000 0.103 0.000 0.840 574 D CB 2.049 42.924 40.800 0.125 0.000 1.100 574 D HN 0.317 nan 8.370 nan 0.000 0.477 575 P HA -0.005 nan 4.420 nan 0.000 0.219 575 P C 0.742 178.062 177.300 0.033 0.000 1.154 575 P CA 0.456 63.577 63.100 0.036 0.000 0.826 575 P CB 0.610 32.333 31.700 0.039 0.000 0.795 576 R N -0.231 120.290 120.500 0.036 0.000 2.335 576 R HA 0.184 4.524 4.340 0.000 0.000 0.223 576 R C 0.973 177.292 176.300 0.030 0.000 0.940 576 R CA 0.154 56.272 56.100 0.029 0.000 1.086 576 R CB -0.552 29.765 30.300 0.027 0.000 1.073 576 R HN 0.242 nan 8.270 nan 0.000 0.504 577 N N -0.036 118.688 118.700 0.039 0.000 2.550 577 N HA 0.043 4.783 4.740 0.000 0.000 0.277 577 N C -0.985 174.558 175.510 0.055 0.000 1.595 577 N CA -0.183 52.893 53.050 0.043 0.000 0.888 577 N CB 0.883 39.399 38.487 0.047 0.000 1.424 577 N HN -0.151 nan 8.380 nan 0.000 0.501 578 V N 0.906 120.843 119.914 0.039 0.000 2.644 578 V HA 0.163 4.283 4.120 0.000 0.000 0.305 578 V C 1.593 177.707 176.094 0.033 0.000 1.053 578 V CA 1.841 64.160 62.300 0.032 0.000 1.186 578 V CB 0.673 32.502 31.823 0.010 0.000 0.895 578 V HN 0.690 nan 8.190 nan 0.000 0.490 579 G N 3.477 112.305 108.800 0.048 0.000 2.232 579 G HA2 -0.134 3.826 3.960 0.000 0.000 0.226 579 G HA3 -0.134 3.826 3.960 0.000 0.000 0.226 579 G C 0.557 175.485 174.900 0.046 0.000 0.996 579 G CA -0.072 45.047 45.100 0.031 0.000 0.626 579 G HN 1.368 nan 8.290 nan 0.000 0.509 580 G N -0.036 108.808 108.800 0.073 0.000 2.539 580 G HA2 0.478 4.438 3.960 0.000 0.000 0.258 580 G HA3 0.478 4.438 3.960 0.000 0.000 0.258 580 G C -0.515 174.395 174.900 0.016 0.000 1.202 580 G CA 0.079 45.200 45.100 0.035 0.000 0.851 580 G HN 0.180 nan 8.290 nan 0.000 0.556 581 D N -0.273 120.083 120.400 -0.074 0.000 2.304 581 D HA 0.134 4.774 4.640 0.000 0.000 0.247 581 D C 0.554 176.627 176.300 -0.379 0.000 1.089 581 D CA -0.336 53.558 54.000 -0.177 0.000 0.910 581 D CB 1.902 42.626 40.800 -0.127 0.000 1.199 581 D HN 0.184 nan 8.370 nan 0.000 0.426 582 L N 2.451 123.231 121.223 -0.738 0.000 2.584 582 L HA -0.019 4.321 4.340 0.000 0.000 0.272 582 L C -0.009 176.629 176.870 -0.388 0.000 1.195 582 L CA -0.031 54.274 54.840 -0.893 0.000 0.920 582 L CB -0.036 41.439 42.059 -0.973 0.000 1.173 582 L HN 0.202 nan 8.230 nan 0.000 0.489 583 D N 7.790 128.024 120.400 -0.276 0.000 2.352 583 D HA 0.203 4.843 4.640 0.000 0.000 0.245 583 D C -1.498 174.734 176.300 -0.113 0.000 1.224 583 D CA -1.809 52.104 54.000 -0.146 0.000 0.879 583 D CB 1.041 41.786 40.800 -0.091 0.000 1.057 583 D HN 0.476 nan 8.370 nan 0.000 0.491 584 P HA -0.255 nan 4.420 nan 0.000 0.218 584 P C 1.021 178.296 177.300 -0.043 0.000 1.146 584 P CA 1.052 64.112 63.100 -0.067 0.000 0.820 584 P CB -0.002 31.666 31.700 -0.052 0.000 0.778 585 S N -0.517 115.160 115.700 -0.037 0.000 2.555 585 S HA -0.032 4.438 4.470 0.000 0.000 0.230 585 S C 1.790 176.383 174.600 -0.012 0.000 0.978 585 S CA 0.861 59.049 58.200 -0.021 0.000 0.934 585 S CB -1.197 61.993 63.200 -0.017 0.000 0.766 585 S HN 0.325 nan 8.310 nan 0.000 0.533 586 S N 0.071 115.761 115.700 -0.017 0.000 2.575 586 S HA 0.351 4.821 4.470 0.000 0.000 0.215 586 S C 0.197 174.807 174.600 0.016 0.000 0.966 586 S CA -0.611 57.592 58.200 0.005 0.000 0.911 586 S CB -0.661 62.547 63.200 0.015 0.000 0.780 586 S HN 0.378 nan 8.310 nan 0.000 0.514 587 I N 3.538 124.109 120.570 0.002 0.000 2.396 587 I HA 0.343 4.513 4.170 0.000 0.000 0.289 587 I C -2.446 173.682 176.117 0.019 0.000 1.056 587 I CA -2.176 59.133 61.300 0.014 0.000 1.365 587 I CB 0.458 38.459 38.000 0.002 0.000 1.407 587 I HN -0.006 nan 8.210 nan 0.000 0.509 588 P HA 0.054 nan 4.420 nan 0.000 0.267 588 P C 0.208 177.512 177.300 0.006 0.000 1.209 588 P CA -0.094 63.017 63.100 0.017 0.000 0.763 588 P CB 0.561 32.273 31.700 0.020 0.000 0.816 589 D N 3.364 123.763 120.400 -0.000 0.000 2.127 589 D HA -0.221 4.419 4.640 0.000 0.000 0.190 589 D C 1.485 177.777 176.300 -0.015 0.000 1.000 589 D CA 1.640 55.637 54.000 -0.005 0.000 0.839 589 D CB -0.078 40.718 40.800 -0.006 0.000 0.955 589 D HN 0.474 nan 8.370 nan 0.000 0.446 590 K N 0.393 120.780 120.400 -0.022 0.000 2.173 590 K HA -0.213 4.107 4.320 0.000 0.000 0.207 590 K C 2.090 178.654 176.600 -0.060 0.000 1.046 590 K CA 1.116 57.380 56.287 -0.039 0.000 0.929 590 K CB -0.138 32.337 32.500 -0.041 0.000 0.720 590 K HN 0.278 nan 8.250 nan 0.000 0.453 591 E N 0.737 120.911 120.200 -0.043 0.000 2.216 591 E HA -0.203 4.147 4.350 0.000 0.000 0.192 591 E C 2.078 178.643 176.600 -0.057 0.000 0.988 591 E CA 0.634 56.999 56.400 -0.058 0.000 0.834 591 E CB 0.189 29.897 29.700 0.014 0.000 0.772 591 E HN 0.120 nan 8.360 nan 0.000 0.479 592 Q N 0.449 120.239 119.800 -0.015 0.000 2.167 592 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 592 Q C 1.778 177.762 176.000 -0.027 0.000 0.970 592 Q CA 1.693 57.498 55.803 0.004 0.000 0.855 592 Q CB -0.337 28.409 28.738 0.014 0.000 0.911 592 Q HN 0.324 nan 8.270 nan 0.000 0.438 593 A N 0.375 123.167 122.820 -0.046 0.000 2.067 593 A HA -0.034 4.286 4.320 0.000 0.000 0.219 593 A C 1.630 179.164 177.584 -0.083 0.000 1.158 593 A CA 1.264 53.273 52.037 -0.047 0.000 0.661 593 A CB -0.727 18.249 19.000 -0.039 0.000 0.801 593 A HN 0.599 nan 8.150 nan 0.000 0.452 594 I N -5.035 115.423 120.570 -0.186 0.000 3.877 594 I HA 0.350 4.520 4.170 0.000 0.000 0.332 594 I C 0.253 176.133 176.117 -0.395 0.000 1.525 594 I CA 0.117 61.213 61.300 -0.341 0.000 1.146 594 I CB 0.731 38.265 38.000 -0.776 0.000 1.137 594 I HN -0.039 nan 8.210 nan 0.000 0.424 595 S N 1.519 117.093 115.700 -0.209 0.000 2.664 595 S HA 0.541 5.011 4.470 0.000 0.000 0.245 595 S C 0.969 175.680 174.600 0.186 0.000 1.019 595 S CA -0.302 57.804 58.200 -0.157 0.000 0.996 595 S CB 0.312 63.443 63.200 -0.114 0.000 0.878 595 S HN 0.576 nan 8.310 nan 0.000 0.493 596 A N 1.514 124.404 122.820 0.117 0.000 2.466 596 A HA 0.551 4.871 4.320 0.000 0.000 0.238 596 A C 0.079 177.743 177.584 0.134 0.000 1.074 596 A CA 0.084 52.182 52.037 0.103 0.000 0.774 596 A CB 0.144 19.177 19.000 0.054 0.000 1.015 596 A HN 0.510 nan 8.150 nan 0.000 0.498 597 L N 1.226 122.460 121.223 0.018 0.000 2.358 597 L HA 0.450 4.790 4.340 0.000 0.000 0.268 597 L C -1.966 174.799 176.870 -0.175 0.000 1.032 597 L CA -1.992 52.792 54.840 -0.093 0.000 0.805 597 L CB 1.042 42.990 42.059 -0.184 0.000 1.253 597 L HN 0.496 nan 8.230 nan 0.000 0.452 598 P HA 0.121 nan 4.420 nan 0.000 0.274 598 P C -1.356 175.689 177.300 -0.426 0.000 1.237 598 P CA -0.398 62.572 63.100 -0.217 0.000 0.793 598 P CB 0.473 32.116 31.700 -0.095 0.000 0.977 599 D N 0.686 120.943 120.400 -0.238 0.000 2.295 599 D HA 0.147 4.787 4.640 0.000 0.000 0.248 599 D C -0.810 175.431 176.300 -0.098 0.000 1.154 599 D CA -0.088 53.774 54.000 -0.230 0.000 0.857 599 D CB 0.084 40.820 40.800 -0.106 0.000 1.117 599 D HN 0.085 nan 8.370 nan 0.000 0.468 600 Y N 1.408 121.687 120.300 -0.035 0.000 2.374 600 Y HA 0.535 5.085 4.550 0.000 0.000 0.322 600 Y C 0.837 176.711 175.900 -0.043 0.000 1.275 600 Y CA -1.875 56.203 58.100 -0.036 0.000 1.307 600 Y CB 0.560 39.032 38.460 0.020 0.000 1.282 600 Y HN 0.394 nan 8.280 nan 0.000 0.509 601 A N 0.491 123.362 122.820 0.086 0.000 2.401 601 A HA 0.458 4.778 4.320 0.000 0.000 0.259 601 A C 0.373 178.041 177.584 0.140 0.000 1.103 601 A CA 0.006 52.059 52.037 0.027 0.000 0.789 601 A CB -0.104 18.809 19.000 -0.145 0.000 1.035 601 A HN 0.804 nan 8.150 nan 0.000 0.491 602 S N 0.830 116.609 115.700 0.133 0.000 2.629 602 S HA 0.265 4.735 4.470 0.000 0.000 0.236 602 S C 0.101 174.780 174.600 0.131 0.000 1.010 602 S CA -0.309 57.974 58.200 0.139 0.000 0.981 602 S CB -0.017 63.239 63.200 0.093 0.000 0.919 602 S HN 0.748 nan 8.310 nan 0.000 0.514 603 Q N 1.323 121.215 119.800 0.153 0.000 2.331 603 Q HA 0.481 4.821 4.340 0.000 0.000 0.272 603 Q C -3.089 173.016 176.000 0.174 0.000 1.062 603 Q CA -2.322 53.552 55.803 0.119 0.000 0.806 603 Q CB 1.382 30.166 28.738 0.077 0.000 1.312 603 Q HN 0.000 nan 8.270 nan 0.000 0.431 604 P HA -0.164 nan 4.420 nan 0.000 0.268 604 P C 0.296 177.689 177.300 0.155 0.000 1.171 604 P CA 0.639 63.775 63.100 0.061 0.000 0.761 604 P CB 0.331 32.021 31.700 -0.016 0.000 0.786 605 G N 0.000 108.920 108.800 0.201 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 45.220 45.100 0.200 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925