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 1xk9_1_A 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 DYAS 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 0.000 176.527 176.600 -0.122 0.000 1.382 399 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 399 E CB 0.000 29.702 29.700 0.003 0.000 0.812 400 F N 1.321 121.208 119.950 -0.105 0.000 2.663 400 F HA 0.305 4.835 4.527 0.006 0.000 0.299 400 F C 1.564 177.330 175.800 -0.057 0.000 1.143 400 F CA -0.171 57.759 58.000 -0.117 0.000 1.387 400 F CB 0.408 39.278 39.000 -0.216 0.000 1.019 400 F HN 0.600 nan 8.300 nan 0.000 0.523 401 L N -0.317 120.981 121.223 0.125 0.000 2.611 401 L HA 0.338 4.681 4.340 0.006 0.000 0.229 401 L C 1.476 178.486 176.870 0.233 0.000 1.137 401 L CA 0.206 55.176 54.840 0.216 0.000 0.901 401 L CB -0.841 41.298 42.059 0.133 0.000 1.098 401 L HN 0.403 nan 8.230 nan 0.000 0.456 402 G N 1.122 109.982 108.800 0.099 0.000 2.601 402 G HA2 -0.269 3.694 3.960 0.006 0.000 0.252 402 G HA3 -0.269 3.694 3.960 0.006 0.000 0.252 402 G C -0.829 174.096 174.900 0.042 0.000 1.294 402 G CA -0.061 45.062 45.100 0.038 0.000 0.912 402 G HN 0.400 nan 8.290 nan 0.000 0.574 403 D N -0.430 119.977 120.400 0.012 0.000 2.423 403 D HA 0.767 5.411 4.640 0.006 0.000 0.235 403 D C 0.605 176.913 176.300 0.014 0.000 1.011 403 D CA 0.699 54.710 54.000 0.019 0.000 0.963 403 D CB 1.648 42.448 40.800 0.001 0.000 1.349 403 D HN 1.685 nan 8.370 nan 0.000 0.508 404 G N -1.170 107.647 108.800 0.028 0.000 2.302 404 G HA2 0.430 4.394 3.960 0.006 0.000 0.276 404 G HA3 0.430 4.394 3.960 0.006 0.000 0.276 404 G C -0.120 174.811 174.900 0.052 0.000 1.316 404 G CA -0.436 44.680 45.100 0.027 0.000 0.988 404 G HN 0.719 nan 8.290 nan 0.000 0.479 405 G N -1.043 107.791 108.800 0.057 0.000 2.508 405 G HA2 0.492 4.456 3.960 0.006 0.000 0.278 405 G HA3 0.492 4.456 3.960 0.006 0.000 0.278 405 G C -0.639 174.315 174.900 0.091 0.000 1.389 405 G CA 0.103 45.239 45.100 0.061 0.000 1.050 405 G HN 0.603 nan 8.290 nan 0.000 0.522 406 D N -0.253 120.190 120.400 0.072 0.000 2.458 406 D HA 0.213 4.856 4.640 0.006 0.000 0.243 406 D C 0.307 176.661 176.300 0.090 0.000 1.146 406 D CA 0.196 54.243 54.000 0.079 0.000 0.877 406 D CB 1.358 42.172 40.800 0.023 0.000 1.176 406 D HN -0.010 nan 8.370 nan 0.000 0.461 407 V N 2.250 122.261 119.914 0.162 0.000 2.461 407 V HA 0.346 4.470 4.120 0.006 0.000 0.275 407 V C 0.481 176.565 176.094 -0.016 0.000 1.047 407 V CA -0.064 62.304 62.300 0.115 0.000 0.955 407 V CB 1.343 33.269 31.823 0.172 0.000 0.988 407 V HN 0.513 nan 8.190 nan 0.000 0.471 408 S N 4.846 120.461 115.700 -0.141 0.000 2.575 408 S HA 0.699 5.172 4.470 0.006 0.000 0.278 408 S C -1.000 173.466 174.600 -0.223 0.000 1.139 408 S CA -0.541 57.569 58.200 -0.150 0.000 0.954 408 S CB 0.739 63.907 63.200 -0.053 0.000 1.054 408 S HN 0.340 nan 8.310 nan 0.000 0.483 409 F N 3.028 123.009 119.950 0.053 0.000 2.399 409 F HA 0.650 5.180 4.527 0.006 0.000 0.342 409 F C 1.080 176.906 175.800 0.044 0.000 1.106 409 F CA 0.272 58.299 58.000 0.045 0.000 1.196 409 F CB 1.642 40.664 39.000 0.037 0.000 1.163 409 F HN 0.618 nan 8.300 nan 0.000 0.547 410 S N -0.402 115.433 115.700 0.226 0.000 2.578 410 S HA 0.241 4.715 4.470 0.006 0.000 0.272 410 S C 0.411 175.088 174.600 0.128 0.000 1.145 410 S CA -0.188 58.099 58.200 0.146 0.000 0.835 410 S CB 0.858 64.115 63.200 0.094 0.000 1.104 410 S HN 0.733 nan 8.310 nan 0.000 0.458 411 T N 0.673 115.286 114.554 0.098 0.000 2.929 411 T HA -0.026 4.327 4.350 0.006 0.000 0.271 411 T C 1.345 176.090 174.700 0.075 0.000 1.085 411 T CA 0.711 62.859 62.100 0.080 0.000 1.125 411 T CB -0.439 68.466 68.868 0.061 0.000 0.874 411 T HN 0.596 nan 8.240 nan 0.000 0.494 412 R N 1.924 122.468 120.500 0.073 0.000 2.313 412 R HA 0.422 4.765 4.340 0.006 0.000 0.199 412 R C 1.369 177.716 176.300 0.078 0.000 0.958 412 R CA 0.575 56.715 56.100 0.066 0.000 1.047 412 R CB -0.744 29.589 30.300 0.056 0.000 0.955 412 R HN 0.644 nan 8.270 nan 0.000 0.481 413 G N 0.048 108.906 108.800 0.096 0.000 2.428 413 G HA2 -0.174 3.789 3.960 0.006 0.000 0.681 413 G HA3 -0.174 3.789 3.960 0.006 0.000 0.681 413 G C -0.847 174.117 174.900 0.106 0.000 1.340 413 G CA -0.973 44.194 45.100 0.112 0.000 0.915 413 G HN -0.031 nan 8.290 nan 0.000 0.645 414 T N 3.323 117.946 114.554 0.115 0.000 2.784 414 T HA 0.311 4.664 4.350 0.006 0.000 0.291 414 T C 0.632 175.362 174.700 0.051 0.000 0.942 414 T CA 0.049 62.157 62.100 0.013 0.000 1.161 414 T CB 0.666 69.504 68.868 -0.050 0.000 0.885 414 T HN 0.515 nan 8.240 nan 0.000 0.534 415 Q N 3.278 123.078 119.800 -0.001 0.000 2.311 415 Q HA 0.086 4.429 4.340 0.006 0.000 0.272 415 Q C 0.784 176.836 176.000 0.086 0.000 1.012 415 Q CA 0.014 55.841 55.803 0.041 0.000 0.891 415 Q CB 0.234 28.982 28.738 0.016 0.000 1.201 415 Q HN 0.628 nan 8.270 nan 0.000 0.391 416 N N 0.841 119.606 118.700 0.108 0.000 2.747 416 N HA -0.203 4.541 4.740 0.006 0.000 0.249 416 N C -1.339 174.314 175.510 0.238 0.000 1.107 416 N CA 0.785 53.913 53.050 0.130 0.000 0.707 416 N CB -0.812 37.743 38.487 0.113 0.000 1.054 416 N HN 0.674 nan 8.380 nan 0.000 0.555 417 W N 1.476 122.766 121.300 -0.017 0.000 2.554 417 W HA 0.380 5.043 4.660 0.005 0.000 0.324 417 W C -0.191 176.334 176.519 0.010 0.000 1.018 417 W CA -0.225 57.115 57.345 -0.008 0.000 1.243 417 W CB 1.331 30.777 29.460 -0.023 0.000 1.345 417 W HN 0.057 nan 8.180 nan 0.000 0.441 418 T N 1.149 115.465 114.554 -0.395 0.000 2.916 418 T HA 0.183 4.537 4.350 0.006 0.000 0.292 418 T C 0.346 174.780 174.700 -0.444 0.000 1.064 418 T CA -0.669 61.266 62.100 -0.276 0.000 1.011 418 T CB 1.903 70.664 68.868 -0.177 0.000 1.152 418 T HN 0.237 nan 8.240 nan 0.000 0.510 419 V N 0.789 120.567 119.914 -0.227 0.000 2.568 419 V HA -0.114 4.009 4.120 0.006 0.000 0.253 419 V C 2.148 178.104 176.094 -0.229 0.000 1.072 419 V CA 2.190 64.376 62.300 -0.190 0.000 1.084 419 V CB -0.969 30.806 31.823 -0.080 0.000 0.676 419 V HN 0.933 nan 8.190 nan 0.000 0.469 420 E N 0.130 120.199 120.200 -0.218 0.000 2.106 420 E HA -0.162 4.191 4.350 0.006 0.000 0.192 420 E C 2.327 178.776 176.600 -0.253 0.000 0.984 420 E CA 1.408 57.697 56.400 -0.185 0.000 0.806 420 E CB -0.387 29.232 29.700 -0.135 0.000 0.750 420 E HN 0.620 nan 8.360 nan 0.000 0.458 421 R N 0.444 120.702 120.500 -0.404 0.000 2.090 421 R HA -0.012 4.331 4.340 0.006 0.000 0.228 421 R C 2.252 178.185 176.300 -0.611 0.000 1.110 421 R CA 0.680 56.481 56.100 -0.498 0.000 0.973 421 R CB -0.255 29.659 30.300 -0.644 0.000 0.869 421 R HN 0.244 nan 8.270 nan 0.000 0.440 422 L N 0.982 121.739 121.223 -0.778 0.000 2.012 422 L HA -0.195 4.149 4.340 0.006 0.000 0.210 422 L C 2.039 178.856 176.870 -0.087 0.000 1.073 422 L CA 1.604 56.221 54.840 -0.372 0.000 0.748 422 L CB -0.349 41.619 42.059 -0.151 0.000 0.891 422 L HN 0.369 nan 8.230 nan 0.000 0.431 423 L N -0.364 120.788 121.223 -0.118 0.000 2.079 423 L HA -0.287 4.056 4.340 0.006 0.000 0.210 423 L C 2.691 179.569 176.870 0.013 0.000 1.081 423 L CA 1.702 56.525 54.840 -0.029 0.000 0.752 423 L CB -0.599 41.426 42.059 -0.058 0.000 0.896 423 L HN 0.505 nan 8.230 nan 0.000 0.433 424 Q N 0.261 120.032 119.800 -0.048 0.000 2.046 424 Q HA -0.200 4.144 4.340 0.006 0.000 0.200 424 Q C 2.319 178.320 176.000 0.001 0.000 0.975 424 Q CA 1.691 57.476 55.803 -0.030 0.000 0.836 424 Q CB -0.063 28.637 28.738 -0.062 0.000 0.896 424 Q HN 0.462 nan 8.270 nan 0.000 0.428 425 A N 0.203 123.033 122.820 0.017 0.000 1.908 425 A HA -0.261 4.062 4.320 0.006 0.000 0.218 425 A C 1.837 179.440 177.584 0.031 0.000 1.181 425 A CA 1.895 53.974 52.037 0.070 0.000 0.627 425 A CB -1.062 18.067 19.000 0.214 0.000 0.818 425 A HN 0.710 nan 8.150 nan 0.000 0.445 426 H N -0.413 118.637 119.070 -0.033 0.000 2.321 426 H HA -0.094 4.465 4.556 0.005 0.000 0.300 426 H C 2.229 177.544 175.328 -0.021 0.000 1.087 426 H CA 2.040 58.058 56.048 -0.050 0.000 1.319 426 H CB -0.150 29.638 29.762 0.044 0.000 1.379 426 H HN 0.451 nan 8.280 nan 0.000 0.501 427 R N 0.173 120.689 120.500 0.027 0.000 2.081 427 R HA -0.155 4.188 4.340 0.006 0.000 0.235 427 R C 2.273 178.543 176.300 -0.050 0.000 1.131 427 R CA 1.866 57.952 56.100 -0.024 0.000 0.960 427 R CB -0.074 30.240 30.300 0.023 0.000 0.856 427 R HN 0.520 nan 8.270 nan 0.000 0.436 428 Q N 0.292 120.070 119.800 -0.037 0.000 2.050 428 Q HA -0.156 4.187 4.340 0.006 0.000 0.202 428 Q C 2.311 178.317 176.000 0.010 0.000 0.980 428 Q CA 1.688 57.475 55.803 -0.028 0.000 0.840 428 Q CB -0.093 28.618 28.738 -0.046 0.000 0.898 428 Q HN 0.377 nan 8.270 nan 0.000 0.424 429 L N 0.707 121.913 121.223 -0.029 0.000 2.012 429 L HA -0.231 4.112 4.340 0.006 0.000 0.210 429 L C 2.348 179.265 176.870 0.078 0.000 1.073 429 L CA 1.308 56.141 54.840 -0.012 0.000 0.748 429 L CB -0.431 41.380 42.059 -0.413 0.000 0.891 429 L HN 0.270 nan 8.230 nan 0.000 0.431 430 E N -0.086 120.077 120.200 -0.062 0.000 2.085 430 E HA -0.262 4.091 4.350 0.006 0.000 0.194 430 E C 2.054 178.675 176.600 0.034 0.000 0.994 430 E CA 1.331 57.719 56.400 -0.019 0.000 0.801 430 E CB -0.139 29.488 29.700 -0.122 0.000 0.743 430 E HN 0.558 nan 8.360 nan 0.000 0.453 431 E N 0.394 120.608 120.200 0.024 0.000 2.153 431 E HA -0.141 4.212 4.350 0.006 0.000 0.194 431 E C 1.772 178.415 176.600 0.072 0.000 0.988 431 E CA 0.584 57.004 56.400 0.033 0.000 0.811 431 E CB 0.010 29.718 29.700 0.014 0.000 0.746 431 E HN 0.157 nan 8.360 nan 0.000 0.466 432 R N -0.430 120.157 120.500 0.146 0.000 2.320 432 R HA 0.071 4.414 4.340 0.006 0.000 0.211 432 R C 0.960 177.382 176.300 0.204 0.000 0.931 432 R CA 0.589 56.827 56.100 0.229 0.000 1.071 432 R CB 0.561 31.112 30.300 0.418 0.000 1.025 432 R HN 0.207 nan 8.270 nan 0.000 0.495 433 G N 0.585 109.456 108.800 0.118 0.000 2.132 433 G HA2 -0.287 3.677 3.960 0.006 0.000 0.234 433 G HA3 -0.287 3.677 3.960 0.006 0.000 0.234 433 G C -0.352 174.488 174.900 -0.100 0.000 0.989 433 G CA -0.269 44.826 45.100 -0.010 0.000 0.676 433 G HN 0.284 nan 8.290 nan 0.000 0.522 434 Y N -1.228 119.098 120.300 0.044 0.000 2.376 434 Y HA 0.683 5.237 4.550 0.006 0.000 0.325 434 Y C 0.487 176.471 175.900 0.139 0.000 1.199 434 Y CA -0.669 57.479 58.100 0.079 0.000 1.206 434 Y CB 2.206 40.704 38.460 0.064 0.000 1.229 434 Y HN 0.228 nan 8.280 nan 0.000 0.480 435 V N 4.192 124.304 119.914 0.330 0.000 2.760 435 V HA 0.380 4.503 4.120 0.006 0.000 0.309 435 V C -1.287 174.925 176.094 0.196 0.000 1.077 435 V CA -1.143 61.308 62.300 0.253 0.000 0.910 435 V CB 1.477 33.331 31.823 0.051 0.000 1.008 435 V HN 0.585 nan 8.190 nan 0.000 0.424 436 F N 6.416 126.308 119.950 -0.096 0.000 2.538 436 F HA 0.398 4.929 4.527 0.006 0.000 0.371 436 F C 0.857 176.488 175.800 -0.282 0.000 1.087 436 F CA 0.785 58.455 58.000 -0.551 0.000 1.250 436 F CB 1.472 40.219 39.000 -0.423 0.000 1.110 436 F HN 0.366 nan 8.300 nan 0.000 0.570 437 V N 2.752 122.118 119.914 -0.914 0.000 3.432 437 V HA 0.746 4.869 4.120 0.006 0.000 0.298 437 V C 0.497 176.119 176.094 -0.786 0.000 1.464 437 V CA 0.370 62.306 62.300 -0.608 0.000 1.046 437 V CB -0.319 31.389 31.823 -0.192 0.000 0.887 437 V HN 1.309 nan 8.190 nan 0.000 0.441 438 G N -0.651 107.184 108.800 -1.609 0.000 2.361 438 G HA2 0.275 4.238 3.960 0.006 0.000 0.305 438 G HA3 0.275 4.238 3.960 0.006 0.000 0.305 438 G C -1.691 172.900 174.900 -0.515 0.000 1.367 438 G CA -0.746 43.800 45.100 -0.924 0.000 0.951 438 G HN 0.150 nan 8.290 nan 0.000 0.615 439 Y N -0.138 120.185 120.300 0.038 0.000 2.376 439 Y HA 0.704 5.257 4.550 0.005 0.000 0.325 439 Y C 0.510 176.482 175.900 0.121 0.000 1.199 439 Y CA -0.149 58.057 58.100 0.177 0.000 1.206 439 Y CB 2.031 40.619 38.460 0.214 0.000 1.229 439 Y HN 0.814 nan 8.280 nan 0.000 0.480 440 H N 0.362 119.553 119.070 0.202 0.000 2.744 440 H HA 0.585 5.144 4.556 0.005 0.000 0.339 440 H C -0.561 174.797 175.328 0.050 0.000 1.004 440 H CA -0.768 55.284 56.048 0.007 0.000 1.257 440 H CB 1.125 30.814 29.762 -0.122 0.000 1.552 440 H HN 0.833 nan 8.280 nan 0.000 0.522 441 G N 2.959 111.491 108.800 -0.447 0.000 2.356 441 G HA2 0.504 4.468 3.960 0.006 0.000 0.322 441 G HA3 0.504 4.468 3.960 0.006 0.000 0.322 441 G C -0.781 173.848 174.900 -0.451 0.000 1.125 441 G CA -0.134 44.794 45.100 -0.285 0.000 0.885 441 G HN 0.709 nan 8.290 nan 0.000 0.467 442 T N 0.086 114.488 114.554 -0.253 0.000 2.665 442 T HA 0.585 4.939 4.350 0.006 0.000 0.303 442 T C -1.016 173.645 174.700 -0.066 0.000 1.334 442 T CA -0.689 61.322 62.100 -0.149 0.000 1.011 442 T CB 0.546 69.323 68.868 -0.151 0.000 1.573 442 T HN 0.726 nan 8.240 nan 0.000 0.492 443 F N 1.548 121.462 119.950 -0.059 0.000 2.380 443 F HA 0.563 5.093 4.527 0.005 0.000 0.325 443 F C 1.633 177.379 175.800 -0.091 0.000 1.136 443 F CA -1.105 56.859 58.000 -0.060 0.000 1.171 443 F CB -0.303 38.681 39.000 -0.027 0.000 1.230 443 F HN 0.514 nan 8.300 nan 0.000 0.554 444 L N -0.060 121.194 121.223 0.052 0.000 1.991 444 L HA -0.272 4.071 4.340 0.006 0.000 0.221 444 L C 2.313 179.085 176.870 -0.164 0.000 1.079 444 L CA 2.083 56.894 54.840 -0.048 0.000 0.778 444 L CB -0.771 41.361 42.059 0.123 0.000 0.893 444 L HN 0.691 nan 8.230 nan 0.000 0.437 445 E N 0.037 120.230 120.200 -0.011 0.000 2.153 445 E HA -0.171 4.183 4.350 0.006 0.000 0.194 445 E C 2.159 178.578 176.600 -0.302 0.000 0.988 445 E CA 1.285 57.664 56.400 -0.034 0.000 0.811 445 E CB -0.326 29.508 29.700 0.224 0.000 0.746 445 E HN 0.509 nan 8.360 nan 0.000 0.466 446 A N 0.629 122.928 122.820 -0.868 0.000 2.014 446 A HA 0.105 4.428 4.320 0.006 0.000 0.218 446 A C 2.276 179.605 177.584 -0.425 0.000 1.163 446 A CA 1.331 52.930 52.037 -0.729 0.000 0.652 446 A CB -0.488 17.809 19.000 -1.171 0.000 0.808 446 A HN 0.274 nan 8.150 nan 0.000 0.449 447 A N -0.426 122.055 122.820 -0.565 0.000 1.873 447 A HA -0.144 4.179 4.320 0.006 0.000 0.215 447 A C 2.154 179.434 177.584 -0.508 0.000 1.186 447 A CA 2.015 53.612 52.037 -0.734 0.000 0.616 447 A CB -0.575 17.500 19.000 -1.542 0.000 0.823 447 A HN 0.522 nan 8.150 nan 0.000 0.442 448 Q N 0.526 120.149 119.800 -0.295 0.000 2.045 448 Q HA -0.183 4.160 4.340 0.006 0.000 0.206 448 Q C 2.256 178.404 176.000 0.247 0.000 0.991 448 Q CA 2.799 58.772 55.803 0.284 0.000 0.851 448 Q CB -0.827 28.049 28.738 0.231 0.000 0.911 448 Q HN 0.536 nan 8.270 nan 0.000 0.418 449 S N -0.897 114.842 115.700 0.066 0.000 2.359 449 S HA -0.137 4.336 4.470 0.006 0.000 0.224 449 S C 1.937 176.574 174.600 0.061 0.000 1.035 449 S CA 1.488 59.725 58.200 0.061 0.000 1.018 449 S CB -0.456 62.743 63.200 -0.003 0.000 0.876 449 S HN 0.498 nan 8.310 nan 0.000 0.448 450 I N 0.831 121.407 120.570 0.010 0.000 2.179 450 I HA -0.135 4.039 4.170 0.006 0.000 0.242 450 I C 2.340 178.459 176.117 0.005 0.000 1.088 450 I CA 1.101 62.397 61.300 -0.007 0.000 1.357 450 I CB -0.399 37.605 38.000 0.007 0.000 1.051 450 I HN 0.217 nan 8.210 nan 0.000 0.409 451 V N 0.244 120.188 119.914 0.051 0.000 2.307 451 V HA -0.251 3.872 4.120 0.006 0.000 0.245 451 V C 2.023 178.002 176.094 -0.193 0.000 1.045 451 V CA 2.013 64.274 62.300 -0.065 0.000 1.024 451 V CB -0.537 31.273 31.823 -0.022 0.000 0.651 451 V HN 0.260 nan 8.190 nan 0.000 0.449 452 F N 0.254 120.240 119.950 0.060 0.000 2.619 452 F HA 0.280 4.810 4.527 0.006 0.000 0.293 452 F C 2.152 177.968 175.800 0.027 0.000 1.119 452 F CA 0.918 58.946 58.000 0.047 0.000 1.445 452 F CB -0.441 38.593 39.000 0.056 0.000 1.119 452 F HN 0.178 nan 8.300 nan 0.000 0.573 453 G N -0.819 108.084 108.800 0.172 0.000 2.673 453 G HA2 0.439 4.402 3.960 0.006 0.000 0.208 453 G HA3 0.439 4.402 3.960 0.006 0.000 0.208 453 G C 0.638 175.554 174.900 0.027 0.000 1.128 453 G CA 0.426 45.580 45.100 0.089 0.000 0.805 453 G HN 0.590 nan 8.290 nan 0.000 0.526 454 G N -1.181 107.617 108.800 -0.003 0.000 2.619 454 G HA2 0.078 4.041 3.960 0.006 0.000 0.686 454 G HA3 0.078 4.041 3.960 0.006 0.000 0.686 454 G C -0.526 174.321 174.900 -0.087 0.000 1.256 454 G CA -0.528 44.538 45.100 -0.057 0.000 0.826 454 G HN 0.727 nan 8.290 nan 0.000 0.619 455 V N 1.219 121.039 119.914 -0.158 0.000 2.637 455 V HA 0.569 4.692 4.120 0.006 0.000 0.296 455 V C 1.015 177.035 176.094 -0.123 0.000 1.046 455 V CA 0.415 62.583 62.300 -0.222 0.000 1.066 455 V CB 1.218 32.757 31.823 -0.473 0.000 0.968 455 V HN 0.787 nan 8.190 nan 0.000 0.483 456 R N 2.663 123.090 120.500 -0.123 0.000 2.512 456 R HA 0.574 4.917 4.340 0.006 0.000 0.291 456 R C -0.422 175.629 176.300 -0.415 0.000 1.097 456 R CA -0.428 55.561 56.100 -0.185 0.000 0.940 456 R CB 1.829 32.049 30.300 -0.132 0.000 1.198 456 R HN 0.868 nan 8.270 nan 0.000 0.429 457 A N 2.287 124.680 122.820 -0.711 0.000 2.448 457 A HA 0.233 4.556 4.320 0.006 0.000 0.239 457 A C 0.543 177.732 177.584 -0.658 0.000 1.080 457 A CA 0.010 51.224 52.037 -1.371 0.000 0.779 457 A CB 0.433 18.510 19.000 -1.538 0.000 1.026 457 A HN 0.746 nan 8.150 nan 0.000 0.499 458 R N -0.054 120.124 120.500 -0.537 0.000 2.302 458 R HA 0.241 4.584 4.340 0.006 0.000 0.187 458 R C 0.489 176.676 176.300 -0.188 0.000 0.904 458 R CA 1.216 57.159 56.100 -0.262 0.000 1.105 458 R CB -0.546 29.663 30.300 -0.152 0.000 1.239 458 R HN 1.025 nan 8.270 nan 0.000 0.620 459 S N -0.714 114.890 115.700 -0.162 0.000 2.694 459 S HA 0.361 4.834 4.470 0.006 0.000 0.273 459 S C -1.502 173.088 174.600 -0.017 0.000 1.180 459 S CA -0.580 57.572 58.200 -0.080 0.000 0.864 459 S CB 1.586 64.760 63.200 -0.043 0.000 1.198 459 S HN 0.031 nan 8.310 nan 0.000 0.499 460 Q N 0.438 120.244 119.800 0.010 0.000 2.246 460 Q HA -0.054 4.289 4.340 0.006 0.000 0.309 460 Q C -0.888 175.149 176.000 0.061 0.000 1.166 460 Q CA 1.097 56.927 55.803 0.046 0.000 0.696 460 Q CB -1.987 26.797 28.738 0.078 0.000 0.909 460 Q HN 0.791 nan 8.270 nan 0.000 0.326 461 D N 1.756 122.180 120.400 0.039 0.000 2.422 461 D HA 0.090 4.733 4.640 0.006 0.000 0.218 461 D C 0.842 177.163 176.300 0.035 0.000 1.047 461 D CA 0.525 54.548 54.000 0.039 0.000 0.885 461 D CB 0.135 40.945 40.800 0.017 0.000 1.035 461 D HN 0.489 nan 8.370 nan 0.000 0.502 462 L N 0.994 122.236 121.223 0.031 0.000 2.565 462 L HA 0.231 4.574 4.340 0.006 0.000 0.275 462 L C 0.435 177.329 176.870 0.039 0.000 1.137 462 L CA -0.193 54.664 54.840 0.027 0.000 0.915 462 L CB -0.121 41.952 42.059 0.024 0.000 1.232 462 L HN -0.130 nan 8.230 nan 0.000 0.473 463 D N 4.135 124.555 120.400 0.034 0.000 3.393 463 D HA -0.390 4.253 4.640 0.006 0.000 0.178 463 D C 0.711 177.052 176.300 0.069 0.000 1.201 463 D CA 2.537 56.563 54.000 0.044 0.000 1.086 463 D CB -0.723 40.111 40.800 0.058 0.000 0.568 463 D HN 2.100 nan 8.370 nan 0.000 0.637 464 A N -0.879 122.004 122.820 0.105 0.000 2.791 464 A HA -0.245 4.079 4.320 0.006 0.000 0.292 464 A C 1.729 179.397 177.584 0.139 0.000 1.487 464 A CA 1.248 53.377 52.037 0.154 0.000 0.760 464 A CB -1.805 17.286 19.000 0.152 0.000 1.031 464 A HN 0.546 nan 8.150 nan 0.000 0.503 465 I N -2.232 118.385 120.570 0.077 0.000 2.248 465 I HA -0.249 3.925 4.170 0.006 0.000 0.248 465 I C 1.769 177.783 176.117 -0.173 0.000 1.107 465 I CA 1.934 63.171 61.300 -0.104 0.000 1.373 465 I CB -0.607 37.245 38.000 -0.246 0.000 1.055 465 I HN 0.799 nan 8.210 nan 0.000 0.418 466 W N 2.334 123.676 121.300 0.070 0.000 3.391 466 W HA 0.138 4.799 4.660 0.001 0.000 0.372 466 W C 1.070 177.674 176.519 0.142 0.000 1.171 466 W CA -0.681 56.710 57.345 0.076 0.000 1.862 466 W CB -0.572 28.958 29.460 0.116 0.000 1.048 466 W HN 0.086 nan 8.180 nan 0.000 0.726 467 R N 0.669 121.339 120.500 0.283 0.000 2.590 467 R HA 0.638 4.981 4.340 0.006 0.000 0.274 467 R C 0.507 176.861 176.300 0.090 0.000 1.061 467 R CA 0.561 56.849 56.100 0.313 0.000 1.081 467 R CB 0.507 31.040 30.300 0.389 0.000 0.984 467 R HN 0.077 nan 8.270 nan 0.000 0.448 468 G N 1.442 110.159 108.800 -0.138 0.000 2.323 468 G HA2 0.201 4.165 3.960 0.006 0.000 0.291 468 G HA3 0.201 4.165 3.960 0.006 0.000 0.291 468 G C -2.049 172.318 174.900 -0.888 0.000 1.278 468 G CA -0.897 43.629 45.100 -0.958 0.000 0.860 468 G HN 0.469 nan 8.290 nan 0.000 0.504 469 F N 1.516 120.869 119.950 -0.995 0.000 2.361 469 F HA 0.730 5.260 4.527 0.005 0.000 0.364 469 F C -0.875 174.813 175.800 -0.186 0.000 1.117 469 F CA -1.468 56.193 58.000 -0.566 0.000 1.071 469 F CB 0.741 39.400 39.000 -0.569 0.000 1.188 469 F HN 0.317 nan 8.300 nan 0.000 0.464 470 Y N 7.219 127.215 120.300 -0.508 0.000 2.336 470 Y HA 0.483 5.037 4.550 0.006 0.000 0.335 470 Y C 0.494 176.188 175.900 -0.343 0.000 1.046 470 Y CA -0.841 57.038 58.100 -0.368 0.000 1.198 470 Y CB 0.518 38.781 38.460 -0.328 0.000 1.182 470 Y HN 0.510 nan 8.280 nan 0.000 0.502 471 I N -0.114 120.378 120.570 -0.130 0.000 3.322 471 I HA 1.070 5.243 4.170 0.006 0.000 0.313 471 I C -1.168 174.947 176.117 -0.003 0.000 1.129 471 I CA -1.568 59.702 61.300 -0.050 0.000 0.963 471 I CB 2.442 40.410 38.000 -0.053 0.000 1.273 471 I HN 0.464 nan 8.210 nan 0.000 0.473 472 A N 0.584 123.445 122.820 0.068 0.000 2.517 472 A HA 0.636 4.960 4.320 0.006 0.000 0.297 472 A C 0.319 178.008 177.584 0.176 0.000 1.050 472 A CA -0.085 52.016 52.037 0.107 0.000 0.694 472 A CB 1.173 20.253 19.000 0.133 0.000 1.277 472 A HN 1.101 nan 8.150 nan 0.000 0.400 473 G N 0.369 109.251 108.800 0.136 0.000 2.422 473 G HA2 -0.070 3.893 3.960 0.006 0.000 0.218 473 G HA3 -0.070 3.893 3.960 0.006 0.000 0.218 473 G C 0.396 175.489 174.900 0.322 0.000 1.146 473 G CA 1.210 46.413 45.100 0.171 0.000 0.769 473 G HN 0.730 nan 8.290 nan 0.000 0.547 474 D N 0.627 121.165 120.400 0.231 0.000 2.339 474 D HA 0.188 4.832 4.640 0.006 0.000 0.241 474 D C -1.015 175.368 176.300 0.138 0.000 1.183 474 D CA -2.253 51.852 54.000 0.177 0.000 0.859 474 D CB 1.950 42.810 40.800 0.101 0.000 1.067 474 D HN 0.066 nan 8.370 nan 0.000 0.484 475 P HA -0.149 nan 4.420 nan 0.000 0.221 475 P C 0.974 178.224 177.300 -0.082 0.000 1.145 475 P CA 0.635 63.537 63.100 -0.329 0.000 0.795 475 P CB 0.307 31.474 31.700 -0.888 0.000 0.775 476 A N -0.274 122.518 122.820 -0.046 0.000 1.969 476 A HA -0.124 4.199 4.320 0.006 0.000 0.218 476 A C 2.174 179.797 177.584 0.065 0.000 1.169 476 A CA 1.144 53.165 52.037 -0.028 0.000 0.635 476 A CB -1.376 17.592 19.000 -0.054 0.000 0.810 476 A HN 0.195 nan 8.150 nan 0.000 0.445 477 L N -0.382 120.897 121.223 0.094 0.000 2.023 477 L HA 0.095 4.438 4.340 0.006 0.000 0.205 477 L C 2.642 179.656 176.870 0.241 0.000 1.073 477 L CA 2.113 57.041 54.840 0.147 0.000 0.745 477 L CB -0.881 41.265 42.059 0.144 0.000 0.900 477 L HN 0.291 nan 8.230 nan 0.000 0.435 478 A N -1.540 121.409 122.820 0.215 0.000 1.972 478 A HA -0.285 4.038 4.320 0.006 0.000 0.219 478 A C 2.296 180.003 177.584 0.205 0.000 1.169 478 A CA 1.710 53.878 52.037 0.218 0.000 0.635 478 A CB -1.202 17.898 19.000 0.168 0.000 0.810 478 A HN 0.640 nan 8.150 nan 0.000 0.446 479 Y N 0.876 121.193 120.300 0.030 0.000 2.224 479 Y HA -0.100 4.454 4.550 0.005 0.000 0.289 479 Y C 2.396 178.273 175.900 -0.037 0.000 1.146 479 Y CA 1.351 59.443 58.100 -0.012 0.000 1.182 479 Y CB -0.640 37.793 38.460 -0.045 0.000 0.983 479 Y HN 0.263 nan 8.280 nan 0.000 0.524 480 G N -1.480 107.381 108.800 0.102 0.000 2.479 480 G HA2 -0.299 3.664 3.960 0.006 0.000 0.220 480 G HA3 -0.299 3.664 3.960 0.006 0.000 0.220 480 G C 0.950 175.627 174.900 -0.371 0.000 1.115 480 G CA 1.080 46.089 45.100 -0.152 0.000 0.757 480 G HN 0.552 nan 8.290 nan 0.000 0.560 481 Y N 0.117 120.367 120.300 -0.084 0.000 2.462 481 Y HA 0.485 5.038 4.550 0.005 0.000 0.261 481 Y C 2.011 177.818 175.900 -0.154 0.000 1.146 481 Y CA -0.351 57.680 58.100 -0.116 0.000 1.283 481 Y CB 0.396 38.769 38.460 -0.144 0.000 1.090 481 Y HN 0.170 nan 8.280 nan 0.000 0.526 482 A N 2.095 124.846 122.820 -0.115 0.000 3.037 482 A HA 0.393 4.717 4.320 0.006 0.000 0.272 482 A C 0.123 177.615 177.584 -0.154 0.000 1.723 482 A CA 0.002 51.936 52.037 -0.172 0.000 1.413 482 A CB -1.191 17.631 19.000 -0.297 0.000 1.112 482 A HN 0.524 nan 8.150 nan 0.000 0.606 483 Q N -0.298 119.479 119.800 -0.037 0.000 2.829 483 Q HA 0.244 4.588 4.340 0.006 0.000 0.296 483 Q C -1.923 174.106 176.000 0.048 0.000 0.893 483 Q CA -1.116 54.680 55.803 -0.012 0.000 0.772 483 Q CB 0.387 29.085 28.738 -0.066 0.000 1.489 483 Q HN 0.213 nan 8.270 nan 0.000 0.420 484 D N 1.209 121.620 120.400 0.018 0.000 2.400 484 D HA -0.005 4.639 4.640 0.006 0.000 0.238 484 D C 0.560 176.824 176.300 -0.061 0.000 1.157 484 D CA 0.122 54.090 54.000 -0.053 0.000 0.889 484 D CB 0.911 41.662 40.800 -0.082 0.000 1.199 484 D HN 0.435 nan 8.370 nan 0.000 0.436 485 Q N 0.361 120.097 119.800 -0.106 0.000 2.302 485 Q HA 0.007 4.351 4.340 0.006 0.000 0.202 485 Q C 0.279 176.236 176.000 -0.070 0.000 0.936 485 Q CA 0.876 56.640 55.803 -0.066 0.000 0.886 485 Q CB 0.433 29.137 28.738 -0.055 0.000 0.986 485 Q HN 0.687 nan 8.270 nan 0.000 0.487 486 E N 0.185 120.329 120.200 -0.095 0.000 2.383 486 E HA 0.493 4.846 4.350 0.006 0.000 0.275 486 E C -2.675 173.881 176.600 -0.072 0.000 0.918 486 E CA -2.070 54.286 56.400 -0.073 0.000 0.764 486 E CB 2.294 31.951 29.700 -0.072 0.000 1.252 486 E HN -0.213 nan 8.360 nan 0.000 0.449 487 P HA 0.109 nan 4.420 nan 0.000 0.277 487 P C -0.767 176.507 177.300 -0.044 0.000 1.271 487 P CA -0.168 62.907 63.100 -0.043 0.000 0.795 487 P CB 0.650 32.332 31.700 -0.031 0.000 1.101 488 D N -1.013 119.366 120.400 -0.035 0.000 2.511 488 D HA 0.293 4.936 4.640 0.006 0.000 0.276 488 D C 1.322 177.608 176.300 -0.023 0.000 1.220 488 D CA -0.666 53.315 54.000 -0.031 0.000 1.077 488 D CB -0.578 40.208 40.800 -0.024 0.000 1.126 488 D HN 0.294 nan 8.370 nan 0.000 0.583 489 A N -0.846 121.962 122.820 -0.019 0.000 2.076 489 A HA -0.167 4.156 4.320 0.006 0.000 0.220 489 A C 1.888 179.465 177.584 -0.012 0.000 1.160 489 A CA 1.151 53.179 52.037 -0.014 0.000 0.653 489 A CB -0.634 18.359 19.000 -0.012 0.000 0.801 489 A HN 0.477 nan 8.150 nan 0.000 0.455 490 R N -1.709 118.785 120.500 -0.011 0.000 2.427 490 R HA 0.269 4.613 4.340 0.006 0.000 0.262 490 R C 1.103 177.397 176.300 -0.009 0.000 0.943 490 R CA 0.484 56.579 56.100 -0.008 0.000 1.081 490 R CB 0.085 30.382 30.300 -0.005 0.000 1.166 490 R HN 0.621 nan 8.270 nan 0.000 0.534 491 G N 1.788 110.581 108.800 -0.012 0.000 2.143 491 G HA2 -0.348 3.615 3.960 0.006 0.000 0.249 491 G HA3 -0.348 3.615 3.960 0.006 0.000 0.249 491 G C 0.043 174.936 174.900 -0.013 0.000 0.981 491 G CA 0.110 45.202 45.100 -0.013 0.000 0.665 491 G HN 0.368 nan 8.290 nan 0.000 0.528 492 R N 0.133 120.625 120.500 -0.013 0.000 2.308 492 R HA 0.643 4.986 4.340 0.006 0.000 0.305 492 R C -0.175 176.115 176.300 -0.017 0.000 1.053 492 R CA -0.608 55.486 56.100 -0.010 0.000 0.957 492 R CB 0.253 30.551 30.300 -0.005 0.000 1.022 492 R HN 0.232 nan 8.270 nan 0.000 0.461 493 I N 5.565 126.126 120.570 -0.015 0.000 2.420 493 I HA 0.326 4.500 4.170 0.006 0.000 0.282 493 I C -0.010 176.101 176.117 -0.009 0.000 1.019 493 I CA -0.756 60.532 61.300 -0.020 0.000 1.130 493 I CB 1.644 39.629 38.000 -0.025 0.000 1.262 493 I HN 0.554 nan 8.210 nan 0.000 0.454 494 R N 4.595 125.094 120.500 -0.002 0.000 2.531 494 R HA 0.264 4.607 4.340 0.006 0.000 0.273 494 R C 0.033 176.340 176.300 0.012 0.000 1.070 494 R CA -0.701 55.408 56.100 0.015 0.000 1.112 494 R CB 0.555 30.876 30.300 0.035 0.000 1.049 494 R HN 0.588 nan 8.270 nan 0.000 0.508 495 N N 0.509 119.217 118.700 0.012 0.000 2.503 495 N HA 0.097 4.840 4.740 0.006 0.000 0.267 495 N C 0.021 175.535 175.510 0.005 0.000 1.214 495 N CA -0.269 52.772 53.050 -0.014 0.000 0.959 495 N CB 1.047 39.529 38.487 -0.008 0.000 1.142 495 N HN 0.619 nan 8.380 nan 0.000 0.455 496 G N -0.446 108.333 108.800 -0.036 0.000 3.075 496 G HA2 0.675 4.638 3.960 0.006 0.000 0.156 496 G HA3 0.675 4.638 3.960 0.006 0.000 0.156 496 G C -1.170 173.716 174.900 -0.024 0.000 1.403 496 G CA -0.144 44.949 45.100 -0.012 0.000 1.033 496 G HN 0.886 nan 8.290 nan 0.000 0.589 497 A N -1.492 121.291 122.820 -0.062 0.000 2.587 497 A HA 0.700 5.024 4.320 0.006 0.000 0.293 497 A C -1.326 176.250 177.584 -0.012 0.000 1.087 497 A CA -0.523 51.519 52.037 0.008 0.000 0.692 497 A CB 1.193 20.248 19.000 0.092 0.000 1.291 497 A HN 0.531 nan 8.150 nan 0.000 0.407 498 L N 1.296 122.576 121.223 0.094 0.000 2.309 498 L HA 0.550 4.894 4.340 0.006 0.000 0.282 498 L C -1.205 175.812 176.870 0.245 0.000 1.036 498 L CA -0.750 54.182 54.840 0.153 0.000 0.806 498 L CB 1.402 43.579 42.059 0.196 0.000 1.220 498 L HN 0.593 nan 8.230 nan 0.000 0.429 499 L N 3.573 124.967 121.223 0.286 0.000 2.341 499 L HA 0.544 4.887 4.340 0.006 0.000 0.267 499 L C -0.209 176.899 176.870 0.398 0.000 1.009 499 L CA -0.472 54.554 54.840 0.309 0.000 0.819 499 L CB 1.823 44.037 42.059 0.259 0.000 1.323 499 L HN 0.420 nan 8.230 nan 0.000 0.425 500 R N 0.780 121.501 120.500 0.368 0.000 2.338 500 R HA 0.677 5.020 4.340 0.006 0.000 0.317 500 R C -1.240 175.262 176.300 0.335 0.000 0.968 500 R CA -0.738 55.593 56.100 0.385 0.000 0.849 500 R CB 1.665 32.234 30.300 0.448 0.000 1.128 500 R HN 0.305 nan 8.270 nan 0.000 0.448 501 V N 4.569 124.558 119.914 0.123 0.000 2.394 501 V HA 0.338 4.461 4.120 0.006 0.000 0.282 501 V C -0.781 175.234 176.094 -0.131 0.000 1.031 501 V CA -0.630 61.717 62.300 0.078 0.000 0.881 501 V CB 0.688 32.564 31.823 0.088 0.000 0.982 501 V HN 0.577 nan 8.190 nan 0.000 0.451 502 Y N 3.220 123.586 120.300 0.110 0.000 2.485 502 Y HA 0.747 5.301 4.550 0.006 0.000 0.345 502 Y C 0.086 176.101 175.900 0.192 0.000 0.998 502 Y CA -0.975 57.214 58.100 0.148 0.000 1.059 502 Y CB 2.294 40.832 38.460 0.129 0.000 1.234 502 Y HN 0.541 nan 8.280 nan 0.000 0.461 503 V N -0.114 120.005 119.914 0.341 0.000 2.962 503 V HA 0.756 4.879 4.120 0.006 0.000 0.313 503 V C -3.116 173.024 176.094 0.076 0.000 1.099 503 V CA -3.367 59.085 62.300 0.254 0.000 0.971 503 V CB 2.157 34.081 31.823 0.168 0.000 1.028 503 V HN 0.465 nan 8.190 nan 0.000 0.430 504 P HA 0.288 nan 4.420 nan 0.000 0.266 504 P C 0.442 177.600 177.300 -0.237 0.000 1.195 504 P CA 0.051 62.818 63.100 -0.556 0.000 0.768 504 P CB 0.506 31.938 31.700 -0.447 0.000 0.838 505 R N 1.677 122.046 120.500 -0.218 0.000 2.152 505 R HA -0.127 4.217 4.340 0.006 0.000 0.232 505 R C 1.935 178.179 176.300 -0.093 0.000 1.117 505 R CA 1.882 57.907 56.100 -0.126 0.000 0.981 505 R CB -0.444 29.799 30.300 -0.095 0.000 0.870 505 R HN 0.607 nan 8.270 nan 0.000 0.451 506 S N -1.024 114.618 115.700 -0.096 0.000 2.507 506 S HA -0.021 4.452 4.470 0.006 0.000 0.235 506 S C 1.573 176.167 174.600 -0.010 0.000 0.988 506 S CA 1.108 59.278 58.200 -0.050 0.000 0.944 506 S CB 0.266 63.434 63.200 -0.054 0.000 0.762 506 S HN 0.083 nan 8.310 nan 0.000 0.526 507 S N 1.057 116.760 115.700 0.006 0.000 2.524 507 S HA 0.353 4.827 4.470 0.006 0.000 0.216 507 S C 1.479 176.198 174.600 0.200 0.000 0.987 507 S CA -0.110 58.153 58.200 0.104 0.000 0.909 507 S CB -0.313 62.979 63.200 0.153 0.000 0.781 507 S HN 0.452 nan 8.310 nan 0.000 0.521 508 L N 1.561 122.818 121.223 0.057 0.000 2.189 508 L HA -0.096 4.248 4.340 0.006 0.000 0.214 508 L C -1.013 175.931 176.870 0.124 0.000 1.097 508 L CA 1.137 55.983 54.840 0.010 0.000 0.764 508 L CB -1.638 40.351 42.059 -0.117 0.000 0.900 508 L HN 0.197 nan 8.230 nan 0.000 0.436 509 P HA -0.113 nan 4.420 nan 0.000 0.225 509 P C 1.318 178.621 177.300 0.006 0.000 1.148 509 P CA 1.303 64.416 63.100 0.023 0.000 0.779 509 P CB -0.071 31.649 31.700 0.034 0.000 0.780 510 G N -2.188 106.690 108.800 0.130 0.000 2.985 510 G HA2 0.013 3.976 3.960 0.006 0.000 0.209 510 G HA3 0.013 3.976 3.960 0.006 0.000 0.209 510 G C -0.069 174.820 174.900 -0.018 0.000 1.165 510 G CA -0.135 45.045 45.100 0.133 0.000 0.776 510 G HN 0.123 nan 8.290 nan 0.000 0.541 511 F N 0.860 120.647 119.950 -0.271 0.000 2.424 511 F HA 0.563 5.093 4.527 0.004 0.000 0.356 511 F C -0.258 175.228 175.800 -0.524 0.000 1.110 511 F CA -0.988 56.797 58.000 -0.359 0.000 1.161 511 F CB 0.747 39.505 39.000 -0.404 0.000 1.115 511 F HN -0.027 nan 8.300 nan 0.000 0.507 512 Y N 2.025 122.243 120.300 -0.137 0.000 2.570 512 Y HA 0.707 5.259 4.550 0.004 0.000 0.345 512 Y C -0.255 175.613 175.900 -0.053 0.000 1.014 512 Y CA -1.440 56.634 58.100 -0.043 0.000 1.063 512 Y CB 2.025 40.446 38.460 -0.065 0.000 1.272 512 Y HN 0.461 nan 8.280 nan 0.000 0.477 513 R N -0.156 120.461 120.500 0.196 0.000 2.725 513 R HA 0.852 5.196 4.340 0.006 0.000 0.277 513 R C -1.488 174.889 176.300 0.128 0.000 0.987 513 R CA -0.821 55.372 56.100 0.155 0.000 0.901 513 R CB 2.259 32.700 30.300 0.236 0.000 1.207 513 R HN 0.649 nan 8.270 nan 0.000 0.463 514 T N -0.522 114.086 114.554 0.089 0.000 2.896 514 T HA 0.247 4.600 4.350 0.006 0.000 0.297 514 T C 0.604 175.335 174.700 0.052 0.000 1.108 514 T CA -0.300 61.840 62.100 0.067 0.000 1.004 514 T CB 1.762 70.663 68.868 0.055 0.000 1.159 514 T HN 0.716 nan 8.240 nan 0.000 0.499 515 S N 2.714 118.440 115.700 0.042 0.000 2.528 515 S HA 0.254 4.727 4.470 0.006 0.000 0.219 515 S C 0.916 175.529 174.600 0.021 0.000 0.985 515 S CA -0.372 57.847 58.200 0.032 0.000 0.914 515 S CB -0.353 62.864 63.200 0.029 0.000 0.776 515 S HN 0.651 nan 8.310 nan 0.000 0.526 516 L N 4.039 125.276 121.223 0.022 0.000 2.410 516 L HA 0.202 4.545 4.340 0.006 0.000 0.273 516 L C 0.346 177.215 176.870 -0.001 0.000 1.152 516 L CA -0.318 54.531 54.840 0.015 0.000 0.855 516 L CB 0.935 43.009 42.059 0.026 0.000 1.129 516 L HN 0.352 nan 8.230 nan 0.000 0.463 517 T N 2.616 117.160 114.554 -0.015 0.000 2.853 517 T HA 0.101 4.454 4.350 0.006 0.000 0.298 517 T C 1.495 176.143 174.700 -0.088 0.000 0.978 517 T CA -0.566 61.507 62.100 -0.045 0.000 1.152 517 T CB 0.524 69.368 68.868 -0.040 0.000 0.914 517 T HN 0.604 nan 8.240 nan 0.000 0.539 518 L N 2.658 123.786 121.223 -0.158 0.000 2.187 518 L HA -0.066 4.277 4.340 0.006 0.000 0.213 518 L C 2.948 179.537 176.870 -0.467 0.000 1.100 518 L CA 1.429 56.060 54.840 -0.348 0.000 0.765 518 L CB -0.851 40.914 42.059 -0.489 0.000 0.904 518 L HN 0.893 nan 8.230 nan 0.000 0.437 519 A N 0.159 122.802 122.820 -0.296 0.000 2.167 519 A HA 0.242 4.566 4.320 0.006 0.000 0.214 519 A C 1.422 178.932 177.584 -0.122 0.000 1.151 519 A CA 0.578 52.471 52.037 -0.240 0.000 0.735 519 A CB -0.432 18.478 19.000 -0.150 0.000 0.802 519 A HN 0.305 nan 8.150 nan 0.000 0.467 520 A N 0.867 123.639 122.820 -0.080 0.000 2.498 520 A HA 0.412 4.735 4.320 0.006 0.000 0.239 520 A C -0.433 177.170 177.584 0.031 0.000 1.068 520 A CA -0.529 51.499 52.037 -0.015 0.000 0.766 520 A CB 0.100 19.099 19.000 -0.001 0.000 1.003 520 A HN 0.279 nan 8.150 nan 0.000 0.497 521 P HA -0.201 nan 4.420 nan 0.000 0.215 521 P C 0.797 178.153 177.300 0.092 0.000 1.153 521 P CA 1.636 64.778 63.100 0.071 0.000 0.853 521 P CB 0.108 31.836 31.700 0.046 0.000 0.788 522 E N 0.134 120.376 120.200 0.070 0.000 2.489 522 E HA 0.097 4.450 4.350 0.006 0.000 0.193 522 E C 1.697 178.352 176.600 0.092 0.000 1.057 522 E CA 0.473 56.913 56.400 0.067 0.000 0.866 522 E CB -0.925 28.798 29.700 0.039 0.000 0.916 522 E HN 0.138 nan 8.360 nan 0.000 0.500 523 A N 1.825 124.729 122.820 0.140 0.000 1.902 523 A HA 0.004 4.328 4.320 0.006 0.000 0.217 523 A C 2.498 180.258 177.584 0.293 0.000 1.181 523 A CA 2.054 54.212 52.037 0.201 0.000 0.623 523 A CB -0.768 18.342 19.000 0.184 0.000 0.818 523 A HN 0.403 nan 8.150 nan 0.000 0.443 524 A N -0.413 122.618 122.820 0.351 0.000 1.892 524 A HA 0.032 4.355 4.320 0.006 0.000 0.218 524 A C 2.440 179.989 177.584 -0.057 0.000 1.188 524 A CA 2.150 54.223 52.037 0.061 0.000 0.631 524 A CB -1.471 17.530 19.000 0.000 0.000 0.822 524 A HN 0.783 nan 8.150 nan 0.000 0.447 525 G N -0.672 108.125 108.800 -0.005 0.000 2.422 525 G HA2 -0.215 3.749 3.960 0.006 0.000 0.218 525 G HA3 -0.215 3.749 3.960 0.006 0.000 0.218 525 G C 1.471 176.344 174.900 -0.045 0.000 1.146 525 G CA 1.383 46.461 45.100 -0.036 0.000 0.769 525 G HN 0.580 nan 8.290 nan 0.000 0.547 526 E N 0.346 120.541 120.200 -0.009 0.000 2.107 526 E HA -0.049 4.305 4.350 0.006 0.000 0.191 526 E C 2.536 179.105 176.600 -0.052 0.000 0.982 526 E CA 0.795 57.186 56.400 -0.016 0.000 0.809 526 E CB -0.384 29.327 29.700 0.019 0.000 0.756 526 E HN 0.192 nan 8.360 nan 0.000 0.459 527 V N 0.978 120.865 119.914 -0.045 0.000 2.453 527 V HA -0.180 3.943 4.120 0.006 0.000 0.247 527 V C 2.060 178.002 176.094 -0.252 0.000 1.048 527 V CA 2.038 64.271 62.300 -0.112 0.000 1.049 527 V CB -0.479 31.313 31.823 -0.052 0.000 0.672 527 V HN 0.291 nan 8.190 nan 0.000 0.457 528 E N -0.078 119.974 120.200 -0.247 0.000 2.106 528 E HA -0.229 4.124 4.350 0.006 0.000 0.192 528 E C 2.420 178.858 176.600 -0.269 0.000 0.984 528 E CA 1.065 57.286 56.400 -0.299 0.000 0.806 528 E CB -0.163 29.403 29.700 -0.223 0.000 0.750 528 E HN 0.450 nan 8.360 nan 0.000 0.458 529 R N 0.669 121.056 120.500 -0.187 0.000 2.075 529 R HA -0.145 4.199 4.340 0.006 0.000 0.232 529 R C 2.308 178.490 176.300 -0.196 0.000 1.126 529 R CA 0.846 56.856 56.100 -0.150 0.000 0.963 529 R CB -0.159 30.087 30.300 -0.091 0.000 0.858 529 R HN 0.110 nan 8.270 nan 0.000 0.435 530 L N 1.039 122.123 121.223 -0.232 0.000 2.017 530 L HA -0.129 4.214 4.340 0.006 0.000 0.208 530 L C 2.024 178.486 176.870 -0.679 0.000 1.073 530 L CA 1.566 56.221 54.840 -0.308 0.000 0.745 530 L CB -0.220 41.703 42.059 -0.226 0.000 0.894 530 L HN 0.245 nan 8.230 nan 0.000 0.432 531 I N -0.656 119.476 120.570 -0.730 0.000 3.059 531 I HA 0.106 4.280 4.170 0.006 0.000 0.270 531 I C 1.680 177.459 176.117 -0.563 0.000 1.238 531 I CA 1.109 61.870 61.300 -0.897 0.000 1.478 531 I CB -1.583 35.927 38.000 -0.817 0.000 1.097 531 I HN 0.483 nan 8.210 nan 0.000 0.455 532 G N 2.379 110.942 108.800 -0.394 0.000 2.137 532 G HA2 -0.259 3.704 3.960 0.006 0.000 0.237 532 G HA3 -0.259 3.704 3.960 0.006 0.000 0.237 532 G C 0.142 174.996 174.900 -0.078 0.000 1.002 532 G CA 0.767 45.757 45.100 -0.184 0.000 0.702 532 G HN 0.787 nan 8.290 nan 0.000 0.515 533 H N -3.844 115.143 119.070 -0.139 0.000 2.969 533 H HA 0.653 5.214 4.556 0.008 0.000 0.304 533 H C -3.452 171.795 175.328 -0.135 0.000 1.400 533 H CA -1.492 54.487 56.048 -0.115 0.000 1.182 533 H CB -0.029 29.673 29.762 -0.099 0.000 1.865 533 H HN 0.109 nan 8.280 nan 0.000 0.512 534 P HA 0.173 nan 4.420 nan 0.000 0.275 534 P C 0.009 177.340 177.300 0.050 0.000 1.228 534 P CA -0.499 62.601 63.100 -0.001 0.000 0.786 534 P CB 0.717 32.410 31.700 -0.011 0.000 0.927 535 L N 3.963 125.103 121.223 -0.137 0.000 2.476 535 L HA 0.201 4.544 4.340 0.006 0.000 0.264 535 L C -1.419 175.394 176.870 -0.094 0.000 1.224 535 L CA -1.468 53.261 54.840 -0.184 0.000 0.821 535 L CB -0.353 41.440 42.059 -0.443 0.000 1.101 535 L HN 0.340 nan 8.230 nan 0.000 0.488 536 P HA 0.083 nan 4.420 nan 0.000 0.273 536 P C -0.708 176.591 177.300 -0.001 0.000 1.250 536 P CA -0.428 62.628 63.100 -0.073 0.000 0.793 536 P CB 0.586 32.289 31.700 0.006 0.000 1.011 537 L N 0.649 121.848 121.223 -0.040 0.000 2.461 537 L HA 0.130 4.473 4.340 0.006 0.000 0.272 537 L C 1.885 178.771 176.870 0.026 0.000 1.197 537 L CA 0.168 55.008 54.840 -0.001 0.000 0.836 537 L CB -0.101 41.892 42.059 -0.111 0.000 1.105 537 L HN 0.451 nan 8.230 nan 0.000 0.477 538 R N 1.647 122.174 120.500 0.044 0.000 2.328 538 R HA 0.391 4.734 4.340 0.006 0.000 0.114 538 R C -0.049 176.242 176.300 -0.016 0.000 1.543 538 R CA -0.856 55.230 56.100 -0.023 0.000 1.352 538 R CB -0.128 30.083 30.300 -0.147 0.000 1.142 538 R HN 0.398 nan 8.270 nan 0.000 0.443 539 L N 3.052 124.267 121.223 -0.014 0.000 2.727 539 L HA 0.151 4.494 4.340 0.006 0.000 0.237 539 L C -1.466 175.394 176.870 -0.017 0.000 1.370 539 L CA -0.103 54.732 54.840 -0.009 0.000 1.248 539 L CB -0.854 41.209 42.059 0.007 0.000 1.556 539 L HN 0.550 nan 8.230 nan 0.000 0.420 540 D N 0.321 120.675 120.400 -0.077 0.000 2.692 540 D HA 0.784 5.428 4.640 0.006 0.000 0.303 540 D C -1.175 174.915 176.300 -0.351 0.000 1.278 540 D CA -0.543 53.367 54.000 -0.149 0.000 0.852 540 D CB 1.551 42.372 40.800 0.036 0.000 1.375 540 D HN 0.073 nan 8.370 nan 0.000 0.453 541 A N -0.774 121.743 122.820 -0.506 0.000 2.587 541 A HA 0.753 5.077 4.320 0.006 0.000 0.293 541 A C -1.866 175.495 177.584 -0.372 0.000 1.087 541 A CA -0.752 50.928 52.037 -0.595 0.000 0.692 541 A CB 1.456 19.777 19.000 -1.131 0.000 1.291 541 A HN 0.708 nan 8.150 nan 0.000 0.407 542 I N 0.158 120.555 120.570 -0.288 0.000 2.619 542 I HA 0.676 4.850 4.170 0.006 0.000 0.292 542 I C -0.640 175.384 176.117 -0.156 0.000 1.100 542 I CA 0.296 61.508 61.300 -0.146 0.000 1.043 542 I CB 2.422 40.393 38.000 -0.048 0.000 1.239 542 I HN 0.580 nan 8.210 nan 0.000 0.420 543 T N 5.542 120.039 114.554 -0.095 0.000 2.829 543 T HA 0.904 5.257 4.350 0.006 0.000 0.280 543 T C -0.322 174.383 174.700 0.009 0.000 0.999 543 T CA -0.546 61.529 62.100 -0.042 0.000 0.983 543 T CB 1.437 70.333 68.868 0.047 0.000 0.968 543 T HN 0.941 nan 8.240 nan 0.000 0.446 544 G N 2.816 111.611 108.800 -0.008 0.000 2.601 544 G HA2 0.604 4.567 3.960 0.006 0.000 0.291 544 G HA3 0.604 4.567 3.960 0.006 0.000 0.291 544 G C -3.412 171.478 174.900 -0.016 0.000 1.456 544 G CA -1.254 43.844 45.100 -0.003 0.000 0.804 544 G HN 0.393 nan 8.290 nan 0.000 0.499 545 P HA 0.114 nan 4.420 nan 0.000 0.265 545 P C 0.402 177.685 177.300 -0.029 0.000 1.187 545 P CA 0.031 63.126 63.100 -0.008 0.000 0.766 545 P CB 0.466 32.163 31.700 -0.005 0.000 0.820 546 E N 2.034 122.226 120.200 -0.012 0.000 2.409 546 E HA -0.054 4.300 4.350 0.006 0.000 0.257 546 E C 0.982 177.564 176.600 -0.031 0.000 1.150 546 E CA -0.498 55.894 56.400 -0.014 0.000 0.942 546 E CB 0.370 30.085 29.700 0.025 0.000 0.979 546 E HN 0.501 nan 8.360 nan 0.000 0.447 547 E N 1.177 121.352 120.200 -0.043 0.000 2.086 547 E HA -0.264 4.089 4.350 0.006 0.000 0.200 547 E C -0.227 176.357 176.600 -0.026 0.000 1.012 547 E CA 1.950 58.320 56.400 -0.049 0.000 0.812 547 E CB 0.118 29.790 29.700 -0.048 0.000 0.743 547 E HN 0.635 nan 8.360 nan 0.000 0.453 548 E N -2.557 117.636 120.200 -0.013 0.000 2.311 548 E HA 0.462 4.816 4.350 0.006 0.000 0.281 548 E C 0.052 176.653 176.600 0.001 0.000 0.905 548 E CA -0.309 56.087 56.400 -0.007 0.000 0.778 548 E CB 1.899 31.594 29.700 -0.009 0.000 1.240 548 E HN 0.187 nan 8.360 nan 0.000 0.410 549 G N 1.442 110.243 108.800 0.002 0.000 3.110 549 G HA2 0.076 4.039 3.960 0.006 0.000 0.205 549 G HA3 0.076 4.039 3.960 0.006 0.000 0.205 549 G C 0.979 175.884 174.900 0.009 0.000 1.019 549 G CA 0.242 45.346 45.100 0.006 0.000 0.826 549 G HN 1.591 nan 8.290 nan 0.000 0.481 550 G N -0.210 108.596 108.800 0.009 0.000 2.225 550 G HA2 -0.255 3.708 3.960 0.006 0.000 0.254 550 G HA3 -0.255 3.708 3.960 0.006 0.000 0.254 550 G C 0.443 175.355 174.900 0.020 0.000 0.988 550 G CA 1.014 46.121 45.100 0.012 0.000 0.625 550 G HN 0.863 nan 8.290 nan 0.000 0.527 551 R N 0.254 120.769 120.500 0.026 0.000 2.543 551 R HA 0.583 4.927 4.340 0.006 0.000 0.277 551 R C 0.843 177.167 176.300 0.040 0.000 1.074 551 R CA -0.210 55.913 56.100 0.039 0.000 1.076 551 R CB 0.403 30.733 30.300 0.049 0.000 0.993 551 R HN 0.297 nan 8.270 nan 0.000 0.459 552 L N 4.043 125.295 121.223 0.049 0.000 2.319 552 L HA 0.187 4.530 4.340 0.006 0.000 0.280 552 L C 0.420 177.316 176.870 0.044 0.000 1.099 552 L CA -0.018 54.850 54.840 0.046 0.000 0.828 552 L CB 0.604 42.703 42.059 0.066 0.000 1.150 552 L HN 0.674 nan 8.230 nan 0.000 0.442 553 E N 1.929 122.136 120.200 0.012 0.000 2.195 553 E HA 0.554 4.908 4.350 0.006 0.000 0.271 553 E C -1.116 175.439 176.600 -0.076 0.000 0.923 553 E CA -0.861 55.530 56.400 -0.014 0.000 0.790 553 E CB 1.823 31.517 29.700 -0.011 0.000 1.155 553 E HN 0.314 nan 8.360 nan 0.000 0.402 554 T N 2.946 117.434 114.554 -0.110 0.000 2.807 554 T HA 0.463 4.816 4.350 0.006 0.000 0.279 554 T C -0.226 174.278 174.700 -0.327 0.000 0.993 554 T CA -0.568 61.428 62.100 -0.174 0.000 0.970 554 T CB 0.492 69.306 68.868 -0.090 0.000 0.950 554 T HN 0.379 nan 8.240 nan 0.000 0.441 555 I N 3.751 124.072 120.570 -0.415 0.000 2.389 555 I HA 0.394 4.568 4.170 0.006 0.000 0.288 555 I C -0.509 175.359 176.117 -0.416 0.000 0.999 555 I CA -0.825 60.126 61.300 -0.581 0.000 1.129 555 I CB 1.435 39.013 38.000 -0.704 0.000 1.288 555 I HN 0.325 nan 8.210 nan 0.000 0.444 556 L N 5.730 126.741 121.223 -0.353 0.000 2.272 556 L HA 0.488 4.831 4.340 0.006 0.000 0.289 556 L C 0.915 177.588 176.870 -0.328 0.000 1.032 556 L CA -0.650 54.007 54.840 -0.305 0.000 0.810 556 L CB 1.248 43.221 42.059 -0.143 0.000 1.205 556 L HN 0.680 nan 8.230 nan 0.000 0.422 557 G N 1.544 110.184 108.800 -0.268 0.000 2.414 557 G HA2 -0.067 3.897 3.960 0.006 0.000 0.236 557 G HA3 -0.067 3.897 3.960 0.006 0.000 0.236 557 G C 0.435 175.252 174.900 -0.138 0.000 1.293 557 G CA -0.172 44.812 45.100 -0.195 0.000 0.869 557 G HN 0.858 nan 8.290 nan 0.000 0.556 558 W N 1.871 123.171 121.300 -0.000 0.000 2.305 558 W HA -0.091 4.573 4.660 0.007 0.000 0.308 558 W C -0.178 176.313 176.519 -0.047 0.000 1.226 558 W CA 1.324 58.658 57.345 -0.017 0.000 1.253 558 W CB -0.791 28.666 29.460 -0.005 0.000 1.146 558 W HN 0.519 nan 8.180 nan 0.000 0.507 559 P HA -0.216 nan 4.420 nan 0.000 0.216 559 P C 1.772 179.103 177.300 0.051 0.000 1.150 559 P CA 1.540 64.693 63.100 0.088 0.000 0.837 559 P CB -0.230 31.497 31.700 0.044 0.000 0.786 560 L N -1.175 120.059 121.223 0.019 0.000 2.068 560 L HA -0.061 4.282 4.340 0.006 0.000 0.204 560 L C 2.240 179.115 176.870 0.007 0.000 1.076 560 L CA 1.460 56.303 54.840 0.005 0.000 0.753 560 L CB -0.851 41.171 42.059 -0.061 0.000 0.910 560 L HN -0.064 nan 8.230 nan 0.000 0.439 561 A N 0.024 122.827 122.820 -0.027 0.000 1.917 561 A HA -0.267 4.057 4.320 0.006 0.000 0.219 561 A C 1.895 179.416 177.584 -0.105 0.000 1.182 561 A CA 1.968 53.937 52.037 -0.114 0.000 0.633 561 A CB -0.589 18.291 19.000 -0.200 0.000 0.819 561 A HN 0.613 nan 8.150 nan 0.000 0.448 562 E N -1.113 119.091 120.200 0.007 0.000 2.478 562 E HA -0.085 4.269 4.350 0.006 0.000 0.198 562 E C 1.736 178.330 176.600 -0.010 0.000 1.046 562 E CA 0.438 56.833 56.400 -0.009 0.000 0.870 562 E CB -0.053 29.664 29.700 0.028 0.000 0.818 562 E HN 0.530 nan 8.360 nan 0.000 0.527 563 R N 1.047 121.553 120.500 0.010 0.000 2.362 563 R HA 0.024 4.367 4.340 0.006 0.000 0.227 563 R C 0.681 177.028 176.300 0.078 0.000 0.905 563 R CA 0.189 56.316 56.100 0.044 0.000 1.067 563 R CB 0.474 30.807 30.300 0.056 0.000 1.078 563 R HN 0.101 nan 8.270 nan 0.000 0.516 564 T N -2.388 112.182 114.554 0.026 0.000 2.828 564 T HA 0.348 4.702 4.350 0.006 0.000 0.290 564 T C 0.179 174.847 174.700 -0.054 0.000 1.019 564 T CA -0.613 61.516 62.100 0.048 0.000 1.031 564 T CB 1.845 70.713 68.868 -0.000 0.000 1.001 564 T HN -0.232 nan 8.240 nan 0.000 0.531 565 V N 1.864 121.713 119.914 -0.109 0.000 2.444 565 V HA 0.530 4.653 4.120 0.006 0.000 0.294 565 V C -0.420 175.615 176.094 -0.099 0.000 1.022 565 V CA -0.727 61.362 62.300 -0.353 0.000 0.850 565 V CB 1.648 32.894 31.823 -0.961 0.000 0.992 565 V HN 0.903 nan 8.190 nan 0.000 0.426 566 V N 6.603 126.472 119.914 -0.076 0.000 2.555 566 V HA 0.640 4.763 4.120 0.006 0.000 0.302 566 V C -0.196 175.909 176.094 0.019 0.000 1.038 566 V CA -0.551 61.790 62.300 0.067 0.000 0.887 566 V CB 1.772 33.639 31.823 0.074 0.000 0.991 566 V HN 0.819 nan 8.190 nan 0.000 0.434 567 I N 1.894 122.534 120.570 0.117 0.000 3.002 567 I HA 0.786 4.959 4.170 0.006 0.000 0.310 567 I C -2.917 173.192 176.117 -0.014 0.000 1.087 567 I CA -3.014 58.276 61.300 -0.016 0.000 1.017 567 I CB 2.532 40.574 38.000 0.071 0.000 1.226 567 I HN 0.338 nan 8.210 nan 0.000 0.443 568 P HA 0.111 nan 4.420 nan 0.000 0.272 568 P C -0.654 176.658 177.300 0.019 0.000 1.223 568 P CA -0.107 62.779 63.100 -0.357 0.000 0.784 568 P CB 0.859 31.823 31.700 -1.228 0.000 0.923 569 S N 1.089 116.944 115.700 0.258 0.000 2.672 569 S HA 0.545 5.018 4.470 0.006 0.000 0.276 569 S C 0.918 175.844 174.600 0.542 0.000 1.207 569 S CA -0.141 58.338 58.200 0.464 0.000 1.002 569 S CB 0.466 63.944 63.200 0.464 0.000 0.998 569 S HN 0.382 nan 8.310 nan 0.000 0.542 570 A N 2.825 125.944 122.820 0.498 0.000 2.275 570 A HA 0.397 4.720 4.320 0.006 0.000 0.212 570 A C 0.545 178.283 177.584 0.257 0.000 1.201 570 A CA -0.200 52.072 52.037 0.392 0.000 0.843 570 A CB -0.468 18.651 19.000 0.199 0.000 0.873 570 A HN 0.774 nan 8.150 nan 0.000 0.492 571 I N 3.038 123.755 120.570 0.245 0.000 2.363 571 I HA 0.182 4.356 4.170 0.006 0.000 0.292 571 I C -2.089 174.152 176.117 0.207 0.000 1.075 571 I CA -1.750 59.652 61.300 0.171 0.000 1.333 571 I CB 1.180 39.242 38.000 0.102 0.000 1.415 571 I HN 0.159 nan 8.210 nan 0.000 0.502 572 P HA 0.215 nan 4.420 nan 0.000 0.284 572 P C -0.518 176.937 177.300 0.259 0.000 1.258 572 P CA -0.358 62.861 63.100 0.199 0.000 0.824 572 P CB 1.279 33.073 31.700 0.157 0.000 1.038 573 T N -1.798 112.872 114.554 0.193 0.000 2.918 573 T HA 0.308 4.661 4.350 0.006 0.000 0.283 573 T C -0.340 174.455 174.700 0.158 0.000 1.001 573 T CA -0.608 61.584 62.100 0.154 0.000 1.041 573 T CB 0.607 69.414 68.868 -0.102 0.000 1.028 573 T HN 0.270 nan 8.240 nan 0.000 0.511 574 D N 2.197 122.707 120.400 0.183 0.000 2.373 574 D HA 0.334 4.977 4.640 0.006 0.000 0.227 574 D C -1.229 175.118 176.300 0.078 0.000 1.091 574 D CA -2.619 51.456 54.000 0.125 0.000 0.840 574 D CB 1.432 42.311 40.800 0.131 0.000 1.060 574 D HN 0.224 nan 8.370 nan 0.000 0.502 575 P HA -0.094 nan 4.420 nan 0.000 0.230 575 P C 0.775 178.099 177.300 0.039 0.000 1.158 575 P CA 0.477 63.605 63.100 0.046 0.000 0.769 575 P CB 0.461 32.190 31.700 0.048 0.000 0.807 576 R N -0.784 119.742 120.500 0.043 0.000 2.254 576 R HA 0.113 4.456 4.340 0.006 0.000 0.195 576 R C 0.721 177.042 176.300 0.034 0.000 0.957 576 R CA 0.336 56.457 56.100 0.034 0.000 1.024 576 R CB -0.566 29.754 30.300 0.033 0.000 0.952 576 R HN 0.159 nan 8.270 nan 0.000 0.484 577 N N 0.870 119.598 118.700 0.047 0.000 2.723 577 N HA 0.073 4.816 4.740 0.006 0.000 0.290 577 N C -1.156 174.389 175.510 0.058 0.000 1.882 577 N CA -0.168 52.912 53.050 0.050 0.000 0.851 577 N CB 0.530 39.053 38.487 0.059 0.000 1.234 577 N HN -0.265 nan 8.380 nan 0.000 0.491 578 V N 0.538 120.472 119.914 0.032 0.000 2.655 578 V HA 0.361 4.485 4.120 0.006 0.000 0.300 578 V C 1.681 177.782 176.094 0.012 0.000 1.044 578 V CA 1.003 63.310 62.300 0.013 0.000 1.095 578 V CB 0.763 32.585 31.823 -0.001 0.000 0.952 578 V HN 0.722 nan 8.190 nan 0.000 0.485 579 G N 3.380 112.181 108.800 0.001 0.000 2.284 579 G HA2 -0.188 3.776 3.960 0.006 0.000 0.247 579 G HA3 -0.188 3.776 3.960 0.006 0.000 0.247 579 G C 0.690 175.611 174.900 0.036 0.000 1.012 579 G CA 0.156 45.254 45.100 -0.003 0.000 0.618 579 G HN 1.418 nan 8.290 nan 0.000 0.521 580 G N 0.102 108.946 108.800 0.073 0.000 2.664 580 G HA2 0.431 4.394 3.960 0.006 0.000 0.242 580 G HA3 0.431 4.394 3.960 0.006 0.000 0.242 580 G C -0.222 174.755 174.900 0.128 0.000 1.225 580 G CA 0.399 45.546 45.100 0.078 0.000 0.849 580 G HN 0.282 nan 8.290 nan 0.000 0.581 581 D N -0.800 119.619 120.400 0.033 0.000 2.344 581 D HA 0.197 4.841 4.640 0.006 0.000 0.244 581 D C 0.582 176.738 176.300 -0.238 0.000 1.134 581 D CA -0.430 53.548 54.000 -0.037 0.000 0.930 581 D CB 1.521 42.284 40.800 -0.061 0.000 1.175 581 D HN 0.201 nan 8.370 nan 0.000 0.437 582 L N 1.717 122.612 121.223 -0.546 0.000 2.499 582 L HA 0.046 4.390 4.340 0.006 0.000 0.273 582 L C 0.114 176.721 176.870 -0.439 0.000 1.195 582 L CA 0.238 54.495 54.840 -0.971 0.000 0.882 582 L CB 0.199 41.697 42.059 -0.936 0.000 1.133 582 L HN 0.185 nan 8.230 nan 0.000 0.483 583 D N 7.727 127.915 120.400 -0.353 0.000 2.393 583 D HA 0.155 4.799 4.640 0.006 0.000 0.232 583 D C -1.637 174.569 176.300 -0.158 0.000 1.192 583 D CA -1.752 52.141 54.000 -0.179 0.000 0.882 583 D CB 1.341 42.075 40.800 -0.109 0.000 1.038 583 D HN 0.473 nan 8.370 nan 0.000 0.499 584 P HA -0.143 nan 4.420 nan 0.000 0.219 584 P C 0.929 178.189 177.300 -0.066 0.000 1.144 584 P CA 0.702 63.743 63.100 -0.099 0.000 0.806 584 P CB 0.347 32.002 31.700 -0.075 0.000 0.771 585 S N -0.210 115.456 115.700 -0.056 0.000 2.607 585 S HA -0.013 4.460 4.470 0.006 0.000 0.224 585 S C 1.819 176.403 174.600 -0.027 0.000 0.969 585 S CA 0.938 59.118 58.200 -0.035 0.000 0.927 585 S CB -0.612 62.571 63.200 -0.028 0.000 0.772 585 S HN 0.399 nan 8.310 nan 0.000 0.533 586 S N 0.618 116.296 115.700 -0.038 0.000 2.575 586 S HA 0.278 4.752 4.470 0.006 0.000 0.215 586 S C 0.389 174.986 174.600 -0.004 0.000 0.966 586 S CA -0.341 57.850 58.200 -0.015 0.000 0.911 586 S CB -0.402 62.788 63.200 -0.016 0.000 0.780 586 S HN 0.378 nan 8.310 nan 0.000 0.514 587 I N 3.555 124.112 120.570 -0.021 0.000 2.322 587 I HA 0.290 4.464 4.170 0.006 0.000 0.292 587 I C -2.486 173.634 176.117 0.006 0.000 1.060 587 I CA -2.372 58.923 61.300 -0.009 0.000 1.309 587 I CB 0.667 38.650 38.000 -0.029 0.000 1.415 587 I HN -0.005 nan 8.210 nan 0.000 0.492 588 P HA 0.014 nan 4.420 nan 0.000 0.264 588 P C 0.224 177.526 177.300 0.003 0.000 1.193 588 P CA -0.087 63.020 63.100 0.011 0.000 0.763 588 P CB 0.594 32.304 31.700 0.017 0.000 0.810 589 D N 2.934 123.331 120.400 -0.005 0.000 2.133 589 D HA -0.183 4.461 4.640 0.006 0.000 0.195 589 D C 1.340 177.630 176.300 -0.018 0.000 0.997 589 D CA 1.474 55.469 54.000 -0.009 0.000 0.840 589 D CB 0.053 40.847 40.800 -0.010 0.000 0.947 589 D HN 0.500 nan 8.370 nan 0.000 0.452 590 K N 0.457 120.843 120.400 -0.024 0.000 2.280 590 K HA -0.161 4.163 4.320 0.006 0.000 0.202 590 K C 2.022 178.586 176.600 -0.060 0.000 1.047 590 K CA 0.778 57.040 56.287 -0.042 0.000 0.942 590 K CB 0.025 32.497 32.500 -0.046 0.000 0.739 590 K HN 0.228 nan 8.250 nan 0.000 0.457 591 E N 0.862 121.041 120.200 -0.035 0.000 2.140 591 E HA -0.178 4.176 4.350 0.006 0.000 0.191 591 E C 2.085 178.658 176.600 -0.046 0.000 0.973 591 E CA 0.500 56.877 56.400 -0.040 0.000 0.829 591 E CB 0.168 29.897 29.700 0.048 0.000 0.781 591 E HN 0.048 nan 8.360 nan 0.000 0.466 592 Q N 0.657 120.455 119.800 -0.004 0.000 2.170 592 Q HA -0.077 4.266 4.340 0.006 0.000 0.203 592 Q C 1.806 177.793 176.000 -0.022 0.000 0.976 592 Q CA 1.834 57.645 55.803 0.013 0.000 0.858 592 Q CB -0.430 28.318 28.738 0.017 0.000 0.907 592 Q HN 0.367 nan 8.270 nan 0.000 0.433 593 A N 0.358 123.150 122.820 -0.046 0.000 1.969 593 A HA -0.049 4.274 4.320 0.006 0.000 0.218 593 A C 1.673 179.205 177.584 -0.086 0.000 1.169 593 A CA 1.310 53.317 52.037 -0.050 0.000 0.635 593 A CB -0.709 18.265 19.000 -0.044 0.000 0.810 593 A HN 0.584 nan 8.150 nan 0.000 0.445 594 I N -4.359 116.096 120.570 -0.192 0.000 3.884 594 I HA 0.315 4.488 4.170 0.006 0.000 0.330 594 I C 0.405 176.297 176.117 -0.375 0.000 1.451 594 I CA 0.166 61.264 61.300 -0.337 0.000 1.165 594 I CB 0.606 38.101 38.000 -0.842 0.000 1.097 594 I HN -0.045 nan 8.210 nan 0.000 0.404 595 S N 1.540 117.114 115.700 -0.209 0.000 2.575 595 S HA 0.506 4.979 4.470 0.006 0.000 0.237 595 S C 1.040 175.728 174.600 0.147 0.000 0.975 595 S CA -0.301 57.799 58.200 -0.166 0.000 0.960 595 S CB 0.117 63.295 63.200 -0.035 0.000 0.822 595 S HN 0.600 nan 8.310 nan 0.000 0.472 596 A N 1.558 124.443 122.820 0.108 0.000 2.445 596 A HA 0.562 4.885 4.320 0.006 0.000 0.242 596 A C 0.064 177.735 177.584 0.145 0.000 1.075 596 A CA -0.026 52.074 52.037 0.105 0.000 0.777 596 A CB 0.161 19.195 19.000 0.056 0.000 1.013 596 A HN 0.494 nan 8.150 nan 0.000 0.493 597 L N 1.905 123.150 121.223 0.037 0.000 2.358 597 L HA 0.464 4.808 4.340 0.006 0.000 0.268 597 L C -1.941 174.810 176.870 -0.199 0.000 1.032 597 L CA -1.994 52.801 54.840 -0.074 0.000 0.805 597 L CB 1.082 43.054 42.059 -0.145 0.000 1.253 597 L HN 0.504 nan 8.230 nan 0.000 0.452 598 P HA 0.154 nan 4.420 nan 0.000 0.276 598 P C -1.239 175.710 177.300 -0.584 0.000 1.252 598 P CA -0.556 62.348 63.100 -0.326 0.000 0.802 598 P CB 0.511 32.056 31.700 -0.257 0.000 1.035 599 D N 0.399 120.582 120.400 -0.363 0.000 2.308 599 D HA 0.140 4.784 4.640 0.006 0.000 0.251 599 D C -0.480 175.686 176.300 -0.222 0.000 1.127 599 D CA 0.221 54.025 54.000 -0.328 0.000 0.876 599 D CB 0.475 41.185 40.800 -0.150 0.000 1.176 599 D HN 0.194 nan 8.370 nan 0.000 0.446 600 Y N 0.307 120.584 120.300 -0.038 0.000 2.519 600 Y HA 0.482 5.034 4.550 0.004 0.000 0.324 600 Y C 0.722 176.589 175.900 -0.055 0.000 1.214 600 Y CA -1.455 56.625 58.100 -0.034 0.000 1.260 600 Y CB 0.713 39.192 38.460 0.031 0.000 1.311 600 Y HN 0.267 nan 8.280 nan 0.000 0.505 601 A N 1.040 123.896 122.820 0.060 0.000 2.309 601 A HA 0.696 5.020 4.320 0.006 0.000 0.298 601 A C -0.144 177.504 177.584 0.107 0.000 1.165 601 A CA -0.105 51.927 52.037 -0.008 0.000 0.821 601 A CB 0.048 18.929 19.000 -0.198 0.000 1.102 601 A HN 0.774 nan 8.150 nan 0.000 0.500 602 S N 0.000 115.769 115.700 0.115 0.000 2.498 602 S HA 0.000 4.473 4.470 0.006 0.000 0.327 602 S CA 0.000 58.278 58.200 0.130 0.000 1.107 602 S CB 0.000 63.258 63.200 0.097 0.000 0.593 602 S HN 0.000 nan 8.310 nan 0.000 0.517