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 1zm4_1_B DATA FIRST_RESID 399 DATA SEQUENCE EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 399 E HA 0.000 nan 4.350 nan 0.000 0.291 399 E C 0.000 176.305 176.600 -0.492 0.000 1.382 399 E CA 0.000 56.203 56.400 -0.328 0.000 0.976 399 E CB 0.000 29.630 29.700 -0.116 0.000 0.812 400 F N 0.754 120.659 119.950 -0.075 0.000 2.661 400 F HA 0.298 4.826 4.527 0.000 0.000 0.306 400 F C 1.640 177.418 175.800 -0.036 0.000 1.094 400 F CA -0.120 57.818 58.000 -0.103 0.000 1.254 400 F CB 0.788 39.656 39.000 -0.219 0.000 1.040 400 F HN 0.559 nan 8.300 nan 0.000 0.562 401 L N 0.076 121.389 121.223 0.150 0.000 2.627 401 L HA 0.312 4.652 4.340 0.000 0.000 0.233 401 L C 1.363 178.410 176.870 0.296 0.000 1.144 401 L CA 0.255 55.249 54.840 0.256 0.000 0.892 401 L CB -1.101 41.069 42.059 0.186 0.000 1.039 401 L HN 0.318 nan 8.230 nan 0.000 0.442 402 G N 1.417 110.305 108.800 0.147 0.000 2.698 402 G HA2 -0.258 3.702 3.960 0.000 0.000 0.233 402 G HA3 -0.258 3.702 3.960 0.000 0.000 0.233 402 G C -0.908 174.035 174.900 0.072 0.000 1.352 402 G CA -0.076 45.071 45.100 0.078 0.000 0.879 402 G HN 0.465 nan 8.290 nan 0.000 0.567 403 D N -1.248 119.173 120.400 0.035 0.000 2.433 403 D HA 0.718 5.358 4.640 0.000 0.000 0.236 403 D C 0.490 176.811 176.300 0.034 0.000 1.026 403 D CA 0.028 54.051 54.000 0.038 0.000 0.884 403 D CB 1.500 42.309 40.800 0.016 0.000 1.384 403 D HN 2.039 nan 8.370 nan 0.000 0.477 404 G N -0.383 108.445 108.800 0.046 0.000 2.556 404 G HA2 0.537 4.497 3.960 0.000 0.000 0.231 404 G HA3 0.537 4.497 3.960 0.000 0.000 0.231 404 G C 0.336 175.268 174.900 0.053 0.000 1.687 404 G CA 0.307 45.431 45.100 0.038 0.000 0.917 404 G HN 1.491 nan 8.290 nan 0.000 0.492 405 G N -0.115 108.715 108.800 0.051 0.000 2.716 405 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 405 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 405 G C -0.305 174.636 174.900 0.068 0.000 1.337 405 G CA -0.029 45.099 45.100 0.047 0.000 0.829 405 G HN 0.880 nan 8.290 nan 0.000 0.599 406 D N -0.448 119.978 120.400 0.043 0.000 2.488 406 D HA 0.337 4.978 4.640 0.000 0.000 0.238 406 D C 0.746 177.072 176.300 0.043 0.000 1.138 406 D CA 0.135 54.158 54.000 0.037 0.000 0.873 406 D CB 1.186 41.969 40.800 -0.029 0.000 1.183 406 D HN 0.420 nan 8.370 nan 0.000 0.458 407 V N 2.452 122.423 119.914 0.096 0.000 2.439 407 V HA 0.463 4.583 4.120 0.000 0.000 0.282 407 V C 0.254 176.288 176.094 -0.099 0.000 1.039 407 V CA -0.300 62.024 62.300 0.040 0.000 0.913 407 V CB 1.036 32.901 31.823 0.070 0.000 0.983 407 V HN 0.774 nan 8.190 nan 0.000 0.460 408 S N 4.215 119.762 115.700 -0.254 0.000 2.627 408 S HA 0.802 5.272 4.470 0.000 0.000 0.283 408 S C -1.156 173.160 174.600 -0.474 0.000 1.127 408 S CA -0.752 57.269 58.200 -0.298 0.000 0.863 408 S CB 1.732 64.858 63.200 -0.122 0.000 1.121 408 S HN 0.242 nan 8.310 nan 0.000 0.479 409 F N 1.462 121.455 119.950 0.072 0.000 2.411 409 F HA 0.717 5.244 4.527 0.000 0.000 0.352 409 F C 0.820 176.655 175.800 0.057 0.000 1.123 409 F CA -0.298 57.740 58.000 0.063 0.000 1.044 409 F CB 1.870 40.907 39.000 0.060 0.000 1.135 409 F HN 0.720 nan 8.300 nan 0.000 0.461 410 S N 1.352 117.167 115.700 0.192 0.000 2.677 410 S HA 0.342 4.812 4.470 0.000 0.000 0.304 410 S C 0.812 175.491 174.600 0.133 0.000 1.108 410 S CA -0.378 57.902 58.200 0.135 0.000 0.944 410 S CB 1.860 65.111 63.200 0.086 0.000 1.127 410 S HN 0.666 nan 8.310 nan 0.000 0.511 411 T N 1.120 115.734 114.554 0.100 0.000 2.985 411 T HA 0.130 4.480 4.350 0.000 0.000 0.266 411 T C 1.601 176.347 174.700 0.076 0.000 1.076 411 T CA 0.915 63.065 62.100 0.083 0.000 1.135 411 T CB -0.203 68.705 68.868 0.066 0.000 0.890 411 T HN 0.528 nan 8.240 nan 0.000 0.480 412 R N 0.081 120.626 120.500 0.074 0.000 2.299 412 R HA 0.302 4.642 4.340 0.000 0.000 0.197 412 R C 0.929 177.276 176.300 0.079 0.000 0.971 412 R CA 0.379 56.520 56.100 0.067 0.000 1.030 412 R CB 0.308 30.642 30.300 0.056 0.000 0.932 412 R HN 0.422 nan 8.270 nan 0.000 0.477 413 G N -0.431 108.428 108.800 0.098 0.000 2.334 413 G HA2 -0.150 3.811 3.960 0.000 0.000 0.566 413 G HA3 -0.150 3.811 3.960 0.000 0.000 0.566 413 G C -0.849 174.122 174.900 0.120 0.000 1.413 413 G CA -1.125 44.045 45.100 0.117 0.000 0.993 413 G HN -0.041 nan 8.290 nan 0.000 0.642 414 T N 2.657 117.296 114.554 0.142 0.000 2.814 414 T HA 0.432 4.782 4.350 0.000 0.000 0.297 414 T C 0.337 175.079 174.700 0.069 0.000 0.956 414 T CA -0.146 61.998 62.100 0.072 0.000 1.123 414 T CB 1.067 69.990 68.868 0.091 0.000 0.902 414 T HN 0.514 nan 8.240 nan 0.000 0.528 415 Q N 2.818 122.615 119.800 -0.005 0.000 2.293 415 Q HA 0.201 4.541 4.340 0.000 0.000 0.251 415 Q C 0.663 176.712 176.000 0.082 0.000 0.930 415 Q CA -0.262 55.561 55.803 0.034 0.000 0.893 415 Q CB 0.385 29.123 28.738 -0.001 0.000 1.215 415 Q HN 0.642 nan 8.270 nan 0.000 0.425 416 N N 1.018 119.782 118.700 0.107 0.000 2.735 416 N HA -0.203 4.537 4.740 0.000 0.000 0.248 416 N C -1.304 174.364 175.510 0.263 0.000 1.083 416 N CA 0.740 53.871 53.050 0.136 0.000 0.703 416 N CB -0.702 37.851 38.487 0.110 0.000 1.005 416 N HN 0.705 nan 8.380 nan 0.000 0.550 417 W N 1.943 123.241 121.300 -0.003 0.000 2.492 417 W HA 0.220 4.880 4.660 0.000 0.000 0.287 417 W C -0.025 176.510 176.519 0.026 0.000 1.008 417 W CA -0.246 57.106 57.345 0.012 0.000 1.557 417 W CB 0.607 30.073 29.460 0.011 0.000 1.419 417 W HN 0.033 nan 8.180 nan 0.000 0.408 418 T N -0.847 113.550 114.554 -0.262 0.000 2.862 418 T HA 0.236 4.586 4.350 0.000 0.000 0.276 418 T C 0.941 175.412 174.700 -0.382 0.000 0.974 418 T CA -0.603 61.365 62.100 -0.220 0.000 0.966 418 T CB 2.077 70.857 68.868 -0.147 0.000 1.072 418 T HN 0.062 nan 8.240 nan 0.000 0.538 419 V N 1.163 120.948 119.914 -0.215 0.000 2.358 419 V HA -0.105 4.015 4.120 0.000 0.000 0.246 419 V C 2.712 178.672 176.094 -0.223 0.000 1.047 419 V CA 1.917 64.099 62.300 -0.195 0.000 1.035 419 V CB -1.046 30.722 31.823 -0.092 0.000 0.658 419 V HN 0.848 nan 8.190 nan 0.000 0.452 420 E N 0.075 120.166 120.200 -0.182 0.000 2.058 420 E HA -0.247 4.104 4.350 0.000 0.000 0.194 420 E C 2.255 178.723 176.600 -0.220 0.000 0.997 420 E CA 1.538 57.845 56.400 -0.155 0.000 0.801 420 E CB -0.417 29.217 29.700 -0.111 0.000 0.746 420 E HN 0.494 nan 8.360 nan 0.000 0.450 421 R N 0.386 120.685 120.500 -0.335 0.000 2.073 421 R HA -0.077 4.263 4.340 0.000 0.000 0.234 421 R C 2.352 178.329 176.300 -0.538 0.000 1.134 421 R CA 1.154 56.998 56.100 -0.428 0.000 0.952 421 R CB -0.465 29.496 30.300 -0.566 0.000 0.850 421 R HN 0.254 nan 8.270 nan 0.000 0.433 422 L N 1.031 121.787 121.223 -0.778 0.000 2.081 422 L HA -0.216 4.124 4.340 0.000 0.000 0.212 422 L C 2.015 178.811 176.870 -0.124 0.000 1.080 422 L CA 1.685 56.240 54.840 -0.475 0.000 0.754 422 L CB -0.355 41.517 42.059 -0.313 0.000 0.893 422 L HN 0.408 nan 8.230 nan 0.000 0.433 423 L N -0.550 120.595 121.223 -0.130 0.000 2.083 423 L HA -0.263 4.077 4.340 0.000 0.000 0.209 423 L C 2.676 179.556 176.870 0.017 0.000 1.083 423 L CA 1.528 56.350 54.840 -0.029 0.000 0.752 423 L CB -0.579 41.451 42.059 -0.049 0.000 0.899 423 L HN 0.463 nan 8.230 nan 0.000 0.433 424 Q N 0.397 120.172 119.800 -0.042 0.000 1.993 424 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 424 Q C 2.344 178.352 176.000 0.013 0.000 0.984 424 Q CA 1.903 57.695 55.803 -0.018 0.000 0.837 424 Q CB -0.124 28.586 28.738 -0.047 0.000 0.902 424 Q HN 0.448 nan 8.270 nan 0.000 0.423 425 A N 0.324 123.153 122.820 0.015 0.000 1.892 425 A HA -0.301 4.020 4.320 0.000 0.000 0.218 425 A C 1.865 179.469 177.584 0.033 0.000 1.188 425 A CA 2.104 54.185 52.037 0.073 0.000 0.631 425 A CB -1.253 17.874 19.000 0.211 0.000 0.822 425 A HN 0.752 nan 8.150 nan 0.000 0.447 426 H N -0.668 118.391 119.070 -0.018 0.000 2.353 426 H HA -0.102 4.454 4.556 0.000 0.000 0.300 426 H C 2.248 177.580 175.328 0.006 0.000 1.090 426 H CA 2.052 58.086 56.048 -0.023 0.000 1.327 426 H CB -0.143 29.657 29.762 0.063 0.000 1.383 426 H HN 0.447 nan 8.280 nan 0.000 0.508 427 R N 0.173 120.686 120.500 0.021 0.000 2.073 427 R HA -0.149 4.191 4.340 0.000 0.000 0.234 427 R C 2.234 178.509 176.300 -0.042 0.000 1.134 427 R CA 2.002 58.097 56.100 -0.009 0.000 0.952 427 R CB -0.057 30.270 30.300 0.044 0.000 0.850 427 R HN 0.552 nan 8.270 nan 0.000 0.433 428 Q N 0.014 119.806 119.800 -0.013 0.000 2.291 428 Q HA -0.106 4.234 4.340 0.000 0.000 0.205 428 Q C 2.100 178.134 176.000 0.056 0.000 0.970 428 Q CA 0.879 56.696 55.803 0.023 0.000 0.876 428 Q CB 0.099 28.860 28.738 0.038 0.000 0.935 428 Q HN 0.401 nan 8.270 nan 0.000 0.455 429 L N 0.240 121.435 121.223 -0.046 0.000 2.179 429 L HA -0.122 4.218 4.340 0.000 0.000 0.208 429 L C 2.034 178.918 176.870 0.024 0.000 1.096 429 L CA 0.916 55.713 54.840 -0.072 0.000 0.779 429 L CB 0.001 41.763 42.059 -0.495 0.000 0.922 429 L HN 0.226 nan 8.230 nan 0.000 0.443 430 E N -0.068 120.080 120.200 -0.088 0.000 2.107 430 E HA -0.198 4.152 4.350 0.000 0.000 0.191 430 E C 1.790 178.403 176.600 0.022 0.000 0.982 430 E CA 0.832 57.213 56.400 -0.032 0.000 0.809 430 E CB 0.042 29.684 29.700 -0.096 0.000 0.756 430 E HN 0.521 nan 8.360 nan 0.000 0.459 431 E N 0.433 120.647 120.200 0.024 0.000 2.333 431 E HA -0.125 4.225 4.350 0.000 0.000 0.198 431 E C 1.138 177.778 176.600 0.066 0.000 1.007 431 E CA 0.473 56.896 56.400 0.038 0.000 0.845 431 E CB 0.157 29.877 29.700 0.033 0.000 0.766 431 E HN -0.044 nan 8.360 nan 0.000 0.507 432 R N -0.301 120.275 120.500 0.126 0.000 2.552 432 R HA 0.147 4.487 4.340 0.000 0.000 0.314 432 R C 0.575 176.899 176.300 0.040 0.000 1.041 432 R CA 0.146 56.339 56.100 0.155 0.000 1.076 432 R CB 0.263 30.777 30.300 0.357 0.000 1.290 432 R HN 0.222 nan 8.270 nan 0.000 0.563 433 G N 0.787 109.589 108.800 0.004 0.000 2.198 433 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 433 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 433 G C -0.402 174.389 174.900 -0.181 0.000 1.042 433 G CA 0.207 45.251 45.100 -0.093 0.000 0.791 433 G HN 0.326 nan 8.290 nan 0.000 0.502 434 Y N -1.868 118.424 120.300 -0.014 0.000 2.496 434 Y HA 0.703 5.253 4.550 0.000 0.000 0.331 434 Y C 0.451 176.396 175.900 0.074 0.000 1.140 434 Y CA -0.747 57.354 58.100 0.002 0.000 1.166 434 Y CB 2.337 40.750 38.460 -0.078 0.000 1.249 434 Y HN 0.311 nan 8.280 nan 0.000 0.479 435 V N 3.398 123.490 119.914 0.296 0.000 2.789 435 V HA 0.441 4.561 4.120 0.000 0.000 0.311 435 V C -1.360 174.862 176.094 0.214 0.000 1.073 435 V CA -1.085 61.356 62.300 0.236 0.000 0.921 435 V CB 1.569 33.424 31.823 0.053 0.000 1.009 435 V HN 0.591 nan 8.190 nan 0.000 0.426 436 F N 6.289 126.196 119.950 -0.071 0.000 2.495 436 F HA 0.449 4.976 4.527 0.000 0.000 0.365 436 F C 0.779 176.410 175.800 -0.281 0.000 1.090 436 F CA 0.721 58.392 58.000 -0.548 0.000 1.235 436 F CB 1.540 40.255 39.000 -0.476 0.000 1.119 436 F HN 0.387 nan 8.300 nan 0.000 0.562 437 V N 2.567 121.963 119.914 -0.863 0.000 3.502 437 V HA 0.748 4.868 4.120 0.000 0.000 0.288 437 V C 0.540 176.178 176.094 -0.760 0.000 1.461 437 V CA 0.465 62.385 62.300 -0.632 0.000 1.029 437 V CB -0.239 31.446 31.823 -0.230 0.000 0.843 437 V HN 1.251 nan 8.190 nan 0.000 0.438 438 G N -0.905 107.124 108.800 -1.285 0.000 2.320 438 G HA2 0.406 4.366 3.960 0.000 0.000 0.297 438 G HA3 0.406 4.366 3.960 0.000 0.000 0.297 438 G C -2.128 172.605 174.900 -0.279 0.000 1.344 438 G CA -0.725 43.966 45.100 -0.682 0.000 0.851 438 G HN 0.089 nan 8.290 nan 0.000 0.567 439 Y N -0.225 120.139 120.300 0.106 0.000 2.420 439 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 439 Y C 0.266 176.272 175.900 0.177 0.000 1.094 439 Y CA -0.309 57.925 58.100 0.222 0.000 1.126 439 Y CB 2.324 40.921 38.460 0.228 0.000 1.217 439 Y HN 0.788 nan 8.280 nan 0.000 0.462 440 H N 0.725 119.942 119.070 0.246 0.000 2.744 440 H HA 0.603 5.159 4.556 0.000 0.000 0.339 440 H C -0.552 174.847 175.328 0.119 0.000 1.004 440 H CA -0.705 55.396 56.048 0.089 0.000 1.257 440 H CB 1.154 30.943 29.762 0.045 0.000 1.552 440 H HN 0.831 nan 8.280 nan 0.000 0.522 441 G N 2.832 111.431 108.800 -0.334 0.000 2.371 441 G HA2 0.515 4.475 3.960 0.000 0.000 0.326 441 G HA3 0.515 4.475 3.960 0.000 0.000 0.326 441 G C -0.840 173.856 174.900 -0.341 0.000 1.127 441 G CA -0.102 44.881 45.100 -0.196 0.000 0.885 441 G HN 0.734 nan 8.290 nan 0.000 0.477 442 T N -0.144 114.318 114.554 -0.153 0.000 2.677 442 T HA 0.509 4.860 4.350 0.000 0.000 0.305 442 T C -1.188 173.531 174.700 0.031 0.000 1.569 442 T CA -0.706 61.364 62.100 -0.049 0.000 0.984 442 T CB 0.333 69.138 68.868 -0.105 0.000 1.629 442 T HN 0.862 nan 8.240 nan 0.000 0.494 443 F N 2.168 122.095 119.950 -0.038 0.000 2.410 443 F HA 0.538 5.065 4.527 0.000 0.000 0.334 443 F C 1.731 177.497 175.800 -0.056 0.000 1.134 443 F CA -1.168 56.811 58.000 -0.035 0.000 1.227 443 F CB -0.311 38.685 39.000 -0.007 0.000 1.194 443 F HN 0.499 nan 8.300 nan 0.000 0.571 444 L N 0.094 121.384 121.223 0.111 0.000 1.991 444 L HA -0.260 4.080 4.340 0.000 0.000 0.221 444 L C 2.313 179.151 176.870 -0.054 0.000 1.079 444 L CA 2.120 56.973 54.840 0.022 0.000 0.778 444 L CB -0.786 41.370 42.059 0.162 0.000 0.893 444 L HN 0.682 nan 8.230 nan 0.000 0.437 445 E N 0.215 120.465 120.200 0.083 0.000 2.097 445 E HA -0.205 4.145 4.350 0.000 0.000 0.196 445 E C 2.235 178.685 176.600 -0.250 0.000 1.000 445 E CA 1.539 57.962 56.400 0.038 0.000 0.804 445 E CB -0.403 29.451 29.700 0.257 0.000 0.740 445 E HN 0.504 nan 8.360 nan 0.000 0.454 446 A N 1.042 123.358 122.820 -0.838 0.000 1.858 446 A HA -0.143 4.178 4.320 0.000 0.000 0.216 446 A C 2.402 179.717 177.584 -0.449 0.000 1.190 446 A CA 2.203 53.734 52.037 -0.843 0.000 0.617 446 A CB -1.132 16.993 19.000 -1.458 0.000 0.827 446 A HN 0.300 nan 8.150 nan 0.000 0.443 447 A N -0.706 121.789 122.820 -0.542 0.000 1.869 447 A HA -0.323 3.997 4.320 0.000 0.000 0.218 447 A C 2.170 179.442 177.584 -0.520 0.000 1.203 447 A CA 2.664 54.262 52.037 -0.732 0.000 0.638 447 A CB -0.882 17.213 19.000 -1.508 0.000 0.831 447 A HN 0.623 nan 8.150 nan 0.000 0.450 448 Q N 0.141 119.786 119.800 -0.259 0.000 2.082 448 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 448 Q C 2.253 178.433 176.000 0.299 0.000 1.002 448 Q CA 2.915 58.941 55.803 0.373 0.000 0.868 448 Q CB -0.727 28.201 28.738 0.317 0.000 0.931 448 Q HN 0.606 nan 8.270 nan 0.000 0.414 449 S N -0.887 114.862 115.700 0.081 0.000 2.351 449 S HA -0.160 4.310 4.470 0.000 0.000 0.220 449 S C 1.902 176.520 174.600 0.029 0.000 1.035 449 S CA 1.606 59.840 58.200 0.057 0.000 1.031 449 S CB -0.519 62.672 63.200 -0.016 0.000 0.928 449 S HN 0.509 nan 8.310 nan 0.000 0.433 450 I N 1.037 121.580 120.570 -0.046 0.000 2.163 450 I HA -0.150 4.020 4.170 0.000 0.000 0.243 450 I C 2.262 178.320 176.117 -0.097 0.000 1.085 450 I CA 1.249 62.498 61.300 -0.085 0.000 1.347 450 I CB -0.433 37.514 38.000 -0.088 0.000 1.044 450 I HN 0.233 nan 8.210 nan 0.000 0.408 451 V N -0.263 119.585 119.914 -0.110 0.000 2.719 451 V HA -0.143 3.977 4.120 0.000 0.000 0.252 451 V C 0.572 176.356 176.094 -0.517 0.000 1.065 451 V CA 1.321 63.429 62.300 -0.319 0.000 1.086 451 V CB -0.423 31.175 31.823 -0.375 0.000 0.700 451 V HN 0.263 nan 8.190 nan 0.000 0.467 452 F N -0.065 119.917 119.950 0.054 0.000 2.597 452 F HA 0.687 5.215 4.527 0.000 0.000 0.336 452 F C 0.904 176.718 175.800 0.022 0.000 1.432 452 F CA 0.375 58.400 58.000 0.041 0.000 1.120 452 F CB 1.065 40.095 39.000 0.049 0.000 1.253 452 F HN -0.002 nan 8.300 nan 0.000 0.546 453 G N -0.897 107.972 108.800 0.114 0.000 4.044 453 G HA2 0.378 4.339 3.960 0.000 0.000 0.189 453 G HA3 0.378 4.339 3.960 0.000 0.000 0.189 453 G C 0.323 175.232 174.900 0.015 0.000 0.838 453 G CA 0.313 45.456 45.100 0.072 0.000 0.876 453 G HN 0.934 nan 8.290 nan 0.000 0.419 454 G N -0.754 108.034 108.800 -0.020 0.000 2.692 454 G HA2 0.235 4.195 3.960 0.000 0.000 0.686 454 G HA3 0.235 4.195 3.960 0.000 0.000 0.686 454 G C -0.235 174.600 174.900 -0.109 0.000 1.243 454 G CA -0.321 44.739 45.100 -0.067 0.000 0.782 454 G HN 1.252 nan 8.290 nan 0.000 0.625 455 V N 2.667 122.465 119.914 -0.193 0.000 2.540 455 V HA 0.434 4.554 4.120 0.000 0.000 0.297 455 V C 0.391 176.412 176.094 -0.121 0.000 1.024 455 V CA 0.114 62.242 62.300 -0.287 0.000 1.105 455 V CB 0.794 32.216 31.823 -0.667 0.000 0.938 455 V HN 0.733 nan 8.190 nan 0.000 0.482 456 R N 3.832 124.284 120.500 -0.079 0.000 2.483 456 R HA 0.646 4.986 4.340 0.000 0.000 0.303 456 R C -0.091 176.006 176.300 -0.339 0.000 0.987 456 R CA -0.783 55.243 56.100 -0.123 0.000 0.881 456 R CB 1.228 31.461 30.300 -0.111 0.000 1.177 456 R HN 0.796 nan 8.270 nan 0.000 0.451 457 A N 2.911 125.304 122.820 -0.712 0.000 2.466 457 A HA 0.476 4.796 4.320 0.000 0.000 0.238 457 A C -0.125 177.050 177.584 -0.681 0.000 1.074 457 A CA 0.021 51.115 52.037 -1.570 0.000 0.774 457 A CB 0.422 18.129 19.000 -2.156 0.000 1.015 457 A HN 0.576 nan 8.150 nan 0.000 0.498 458 R N 1.028 121.216 120.500 -0.521 0.000 2.921 458 R HA 0.335 4.676 4.340 0.000 0.000 0.269 458 R C -1.143 175.042 176.300 -0.192 0.000 1.696 458 R CA -0.062 55.879 56.100 -0.265 0.000 1.161 458 R CB 1.173 31.378 30.300 -0.159 0.000 1.337 458 R HN 0.972 nan 8.270 nan 0.000 0.496 459 S N 2.163 117.755 115.700 -0.180 0.000 3.530 459 S HA -0.130 4.340 4.470 0.000 0.000 0.618 459 S C -0.315 174.220 174.600 -0.108 0.000 0.591 459 S CA 0.606 58.738 58.200 -0.113 0.000 1.420 459 S CB -0.438 62.723 63.200 -0.066 0.000 0.954 459 S HN 0.539 nan 8.310 nan 0.000 0.956 460 Q N 0.955 120.694 119.800 -0.102 0.000 2.378 460 Q HA 0.438 4.778 4.340 0.000 0.000 0.276 460 Q C -0.234 175.775 176.000 0.014 0.000 1.083 460 Q CA -0.878 54.903 55.803 -0.035 0.000 0.856 460 Q CB 0.994 29.704 28.738 -0.047 0.000 1.383 460 Q HN 0.644 nan 8.270 nan 0.000 0.458 461 D N 1.416 121.852 120.400 0.060 0.000 2.422 461 D HA 0.110 4.750 4.640 0.000 0.000 0.227 461 D C 0.862 177.198 176.300 0.061 0.000 1.190 461 D CA -0.025 54.009 54.000 0.057 0.000 0.905 461 D CB 0.184 41.029 40.800 0.075 0.000 1.034 461 D HN 0.436 nan 8.370 nan 0.000 0.507 462 L N 2.186 123.430 121.223 0.035 0.000 2.551 462 L HA -0.098 4.242 4.340 0.000 0.000 0.230 462 L C 0.824 177.712 176.870 0.029 0.000 1.163 462 L CA 0.710 55.568 54.840 0.030 0.000 0.826 462 L CB -0.146 41.920 42.059 0.011 0.000 0.943 462 L HN 0.325 nan 8.230 nan 0.000 0.452 463 D N 0.422 120.843 120.400 0.035 0.000 2.360 463 D HA 0.119 4.759 4.640 0.000 0.000 0.210 463 D C 1.072 177.399 176.300 0.043 0.000 1.047 463 D CA 0.218 54.235 54.000 0.029 0.000 0.854 463 D CB 0.461 41.279 40.800 0.029 0.000 0.936 463 D HN 0.181 nan 8.370 nan 0.000 0.514 464 A N 1.824 124.686 122.820 0.071 0.000 2.444 464 A HA 0.222 4.542 4.320 0.000 0.000 0.287 464 A C 1.464 179.094 177.584 0.077 0.000 1.195 464 A CA -0.301 51.801 52.037 0.110 0.000 0.858 464 A CB -0.611 18.481 19.000 0.153 0.000 1.117 464 A HN 0.304 nan 8.150 nan 0.000 0.521 465 I N -1.532 119.047 120.570 0.015 0.000 3.111 465 I HA 0.052 4.222 4.170 0.000 0.000 0.272 465 I C 0.621 176.548 176.117 -0.316 0.000 1.268 465 I CA 0.415 61.604 61.300 -0.186 0.000 1.467 465 I CB 0.025 37.821 38.000 -0.340 0.000 1.087 465 I HN 0.665 nan 8.210 nan 0.000 0.467 466 W N 2.944 124.283 121.300 0.064 0.000 3.067 466 W HA 0.335 4.995 4.660 0.000 0.000 0.417 466 W C 0.885 177.461 176.519 0.095 0.000 1.029 466 W CA -0.795 56.584 57.345 0.058 0.000 1.992 466 W CB 0.091 29.608 29.460 0.095 0.000 1.122 466 W HN 0.003 nan 8.180 nan 0.000 0.681 467 R N 1.411 122.068 120.500 0.262 0.000 2.570 467 R HA 0.527 4.867 4.340 0.000 0.000 0.277 467 R C 0.340 176.695 176.300 0.091 0.000 1.039 467 R CA 1.154 57.445 56.100 0.318 0.000 1.065 467 R CB 0.359 30.876 30.300 0.361 0.000 0.964 467 R HN 0.123 nan 8.270 nan 0.000 0.428 468 G N 2.316 111.064 108.800 -0.088 0.000 2.324 468 G HA2 0.166 4.126 3.960 0.000 0.000 0.293 468 G HA3 0.166 4.126 3.960 0.000 0.000 0.293 468 G C -2.071 172.233 174.900 -0.993 0.000 1.297 468 G CA -0.851 43.626 45.100 -1.039 0.000 0.853 468 G HN 0.506 nan 8.290 nan 0.000 0.535 469 F N 1.258 120.406 119.950 -1.338 0.000 2.405 469 F HA 0.750 5.277 4.527 0.000 0.000 0.355 469 F C -0.692 174.859 175.800 -0.416 0.000 1.121 469 F CA -1.248 56.291 58.000 -0.768 0.000 1.112 469 F CB 0.686 39.247 39.000 -0.731 0.000 1.126 469 F HN 0.367 nan 8.300 nan 0.000 0.481 470 Y N 7.197 127.098 120.300 -0.665 0.000 2.313 470 Y HA 0.541 5.092 4.550 0.000 0.000 0.332 470 Y C 0.415 176.014 175.900 -0.502 0.000 1.071 470 Y CA -0.549 57.269 58.100 -0.471 0.000 1.169 470 Y CB 0.840 39.093 38.460 -0.346 0.000 1.192 470 Y HN 0.534 nan 8.280 nan 0.000 0.487 471 I N -0.298 120.183 120.570 -0.149 0.000 3.467 471 I HA 1.065 5.235 4.170 0.000 0.000 0.314 471 I C -1.277 174.859 176.117 0.031 0.000 1.177 471 I CA -1.625 59.649 61.300 -0.043 0.000 0.943 471 I CB 2.331 40.325 38.000 -0.010 0.000 1.338 471 I HN 0.488 nan 8.210 nan 0.000 0.482 472 A N 0.201 123.082 122.820 0.101 0.000 2.517 472 A HA 0.646 4.966 4.320 0.000 0.000 0.297 472 A C 0.234 177.934 177.584 0.193 0.000 1.050 472 A CA -0.079 52.037 52.037 0.131 0.000 0.694 472 A CB 1.167 20.254 19.000 0.145 0.000 1.277 472 A HN 1.114 nan 8.150 nan 0.000 0.400 473 G N 0.268 109.156 108.800 0.147 0.000 2.443 473 G HA2 0.062 4.022 3.960 0.000 0.000 0.219 473 G HA3 0.062 4.022 3.960 0.000 0.000 0.219 473 G C 0.313 175.397 174.900 0.308 0.000 1.131 473 G CA 1.246 46.446 45.100 0.167 0.000 0.775 473 G HN 0.784 nan 8.290 nan 0.000 0.547 474 D N 0.284 120.803 120.400 0.199 0.000 2.396 474 D HA 0.262 4.902 4.640 0.000 0.000 0.225 474 D C -0.729 175.575 176.300 0.006 0.000 1.121 474 D CA -2.565 51.502 54.000 0.111 0.000 0.853 474 D CB 1.714 42.551 40.800 0.061 0.000 1.043 474 D HN -0.010 nan 8.370 nan 0.000 0.500 475 P HA -0.302 nan 4.420 nan 0.000 0.218 475 P C 1.150 178.349 177.300 -0.169 0.000 1.152 475 P CA 1.516 64.264 63.100 -0.586 0.000 0.857 475 P CB 0.156 31.206 31.700 -1.083 0.000 0.787 476 A N -0.248 122.491 122.820 -0.136 0.000 1.948 476 A HA -0.193 4.127 4.320 0.000 0.000 0.220 476 A C 2.256 179.851 177.584 0.018 0.000 1.177 476 A CA 1.909 53.889 52.037 -0.095 0.000 0.636 476 A CB -1.571 17.367 19.000 -0.104 0.000 0.815 476 A HN 0.242 nan 8.150 nan 0.000 0.449 477 L N -0.782 120.473 121.223 0.053 0.000 2.179 477 L HA 0.134 4.474 4.340 0.000 0.000 0.208 477 L C 2.584 179.593 176.870 0.231 0.000 1.096 477 L CA 1.879 56.792 54.840 0.122 0.000 0.779 477 L CB -0.768 41.367 42.059 0.127 0.000 0.922 477 L HN 0.314 nan 8.230 nan 0.000 0.443 478 A N -1.317 121.627 122.820 0.206 0.000 1.898 478 A HA -0.267 4.053 4.320 0.000 0.000 0.216 478 A C 2.289 180.027 177.584 0.257 0.000 1.181 478 A CA 1.547 53.731 52.037 0.245 0.000 0.620 478 A CB -1.219 17.912 19.000 0.218 0.000 0.819 478 A HN 0.579 nan 8.150 nan 0.000 0.442 479 Y N 1.056 121.376 120.300 0.033 0.000 2.181 479 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 479 Y C 2.355 178.230 175.900 -0.041 0.000 1.179 479 Y CA 1.525 59.621 58.100 -0.007 0.000 1.179 479 Y CB -0.568 37.865 38.460 -0.045 0.000 0.973 479 Y HN 0.271 nan 8.280 nan 0.000 0.519 480 G N -1.876 106.977 108.800 0.088 0.000 2.535 480 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 480 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 480 G C 0.767 175.404 174.900 -0.438 0.000 1.122 480 G CA 0.969 45.942 45.100 -0.211 0.000 0.769 480 G HN 0.580 nan 8.290 nan 0.000 0.549 481 Y N -0.325 119.930 120.300 -0.075 0.000 2.467 481 Y HA 0.504 5.054 4.550 0.000 0.000 0.250 481 Y C 1.860 177.692 175.900 -0.115 0.000 1.155 481 Y CA -0.432 57.609 58.100 -0.097 0.000 1.249 481 Y CB 0.480 38.864 38.460 -0.127 0.000 1.146 481 Y HN 0.152 nan 8.280 nan 0.000 0.524 482 A N 2.005 124.789 122.820 -0.060 0.000 3.077 482 A HA 0.377 4.697 4.320 0.000 0.000 0.255 482 A C 0.144 177.663 177.584 -0.108 0.000 1.728 482 A CA -0.015 51.956 52.037 -0.111 0.000 1.383 482 A CB -1.201 17.660 19.000 -0.231 0.000 1.097 482 A HN 0.535 nan 8.150 nan 0.000 0.634 483 Q N -0.575 119.219 119.800 -0.011 0.000 2.647 483 Q HA 0.307 4.647 4.340 0.000 0.000 0.283 483 Q C -1.873 174.140 176.000 0.021 0.000 0.943 483 Q CA -1.127 54.668 55.803 -0.012 0.000 0.813 483 Q CB 0.559 29.256 28.738 -0.069 0.000 1.477 483 Q HN 0.182 nan 8.270 nan 0.000 0.393 484 D N 1.463 121.857 120.400 -0.011 0.000 2.449 484 D HA -0.024 4.616 4.640 0.000 0.000 0.236 484 D C 0.430 176.669 176.300 -0.101 0.000 1.149 484 D CA 0.281 54.221 54.000 -0.100 0.000 0.878 484 D CB 0.796 41.539 40.800 -0.095 0.000 1.198 484 D HN 0.469 nan 8.370 nan 0.000 0.446 485 Q N 0.517 120.223 119.800 -0.157 0.000 2.319 485 Q HA 0.096 4.436 4.340 0.000 0.000 0.209 485 Q C -0.002 175.941 176.000 -0.096 0.000 0.884 485 Q CA 0.286 56.030 55.803 -0.099 0.000 0.938 485 Q CB 1.122 29.810 28.738 -0.083 0.000 1.098 485 Q HN 0.593 nan 8.270 nan 0.000 0.517 486 E N 1.198 121.325 120.200 -0.121 0.000 2.343 486 E HA 0.300 4.650 4.350 0.000 0.000 0.278 486 E C -2.632 173.917 176.600 -0.085 0.000 0.910 486 E CA -2.069 54.277 56.400 -0.091 0.000 0.757 486 E CB 2.465 32.109 29.700 -0.094 0.000 1.218 486 E HN -0.176 nan 8.360 nan 0.000 0.435 487 P HA 0.034 nan 4.420 nan 0.000 0.272 487 P C -0.709 176.564 177.300 -0.044 0.000 1.230 487 P CA -0.142 62.931 63.100 -0.045 0.000 0.788 487 P CB 0.649 32.330 31.700 -0.032 0.000 0.949 488 D N 0.499 120.879 120.400 -0.033 0.000 2.358 488 D HA 0.104 4.744 4.640 0.000 0.000 0.244 488 D C 1.302 177.591 176.300 -0.019 0.000 1.163 488 D CA -0.362 53.622 54.000 -0.025 0.000 0.945 488 D CB 0.363 41.155 40.800 -0.014 0.000 1.152 488 D HN 0.331 nan 8.370 nan 0.000 0.451 489 A N 1.666 124.478 122.820 -0.014 0.000 1.971 489 A HA -0.318 4.003 4.320 0.000 0.000 0.222 489 A C 2.129 179.708 177.584 -0.008 0.000 1.182 489 A CA 2.188 54.218 52.037 -0.011 0.000 0.649 489 A CB -0.610 18.386 19.000 -0.007 0.000 0.818 489 A HN 0.660 nan 8.150 nan 0.000 0.458 490 R N -2.208 118.288 120.500 -0.006 0.000 2.119 490 R HA 0.282 4.622 4.340 0.000 0.000 0.222 490 R C 1.547 177.843 176.300 -0.007 0.000 1.088 490 R CA 0.998 57.096 56.100 -0.005 0.000 0.984 490 R CB -0.139 30.160 30.300 -0.002 0.000 0.884 490 R HN 0.793 nan 8.270 nan 0.000 0.447 491 G N 0.568 109.363 108.800 -0.009 0.000 2.234 491 G HA2 -0.194 3.766 3.960 0.000 0.000 0.153 491 G HA3 -0.194 3.766 3.960 0.000 0.000 0.153 491 G C -0.482 174.411 174.900 -0.011 0.000 1.013 491 G CA -0.331 44.762 45.100 -0.011 0.000 0.712 491 G HN 0.332 nan 8.290 nan 0.000 0.491 492 R N 0.262 120.756 120.500 -0.010 0.000 2.441 492 R HA 0.739 5.079 4.340 0.000 0.000 0.284 492 R C -0.325 175.966 176.300 -0.014 0.000 1.070 492 R CA -0.555 55.541 56.100 -0.008 0.000 1.047 492 R CB 1.111 31.411 30.300 -0.000 0.000 1.016 492 R HN 0.034 nan 8.270 nan 0.000 0.477 493 I N 5.004 125.566 120.570 -0.014 0.000 2.464 493 I HA 0.212 4.382 4.170 0.000 0.000 0.277 493 I C 0.232 176.341 176.117 -0.012 0.000 1.040 493 I CA -0.739 60.547 61.300 -0.022 0.000 1.153 493 I CB 0.694 38.677 38.000 -0.028 0.000 1.274 493 I HN 0.836 nan 8.210 nan 0.000 0.469 494 R N 4.615 125.114 120.500 -0.002 0.000 2.546 494 R HA 0.362 4.702 4.340 0.000 0.000 0.266 494 R C -0.204 176.102 176.300 0.009 0.000 1.086 494 R CA -0.587 55.520 56.100 0.011 0.000 1.160 494 R CB 0.438 30.756 30.300 0.030 0.000 1.138 494 R HN 0.452 nan 8.270 nan 0.000 0.567 495 N N -0.500 118.205 118.700 0.009 0.000 2.371 495 N HA 0.146 4.886 4.740 0.000 0.000 0.243 495 N C 0.234 175.750 175.510 0.009 0.000 1.287 495 N CA -0.038 53.003 53.050 -0.015 0.000 0.911 495 N CB 0.185 38.663 38.487 -0.014 0.000 1.142 495 N HN 0.740 nan 8.380 nan 0.000 0.451 496 G N -1.561 107.219 108.800 -0.034 0.000 2.940 496 G HA2 0.726 4.686 3.960 0.000 0.000 0.164 496 G HA3 0.726 4.686 3.960 0.000 0.000 0.164 496 G C -1.355 173.540 174.900 -0.008 0.000 1.326 496 G CA -0.233 44.867 45.100 0.000 0.000 1.020 496 G HN 0.879 nan 8.290 nan 0.000 0.586 497 A N -1.291 121.509 122.820 -0.034 0.000 2.549 497 A HA 0.687 5.007 4.320 0.000 0.000 0.297 497 A C -1.291 176.303 177.584 0.016 0.000 1.061 497 A CA -0.504 51.542 52.037 0.015 0.000 0.690 497 A CB 1.258 20.259 19.000 0.001 0.000 1.287 497 A HN 0.549 nan 8.150 nan 0.000 0.402 498 L N 1.712 123.006 121.223 0.118 0.000 2.289 498 L HA 0.504 4.844 4.340 0.000 0.000 0.285 498 L C -1.141 175.873 176.870 0.239 0.000 1.049 498 L CA -0.718 54.240 54.840 0.198 0.000 0.804 498 L CB 1.301 43.525 42.059 0.276 0.000 1.195 498 L HN 0.581 nan 8.230 nan 0.000 0.428 499 L N 4.196 125.576 121.223 0.262 0.000 2.346 499 L HA 0.498 4.838 4.340 0.000 0.000 0.274 499 L C -0.149 176.899 176.870 0.295 0.000 1.007 499 L CA -0.313 54.671 54.840 0.239 0.000 0.818 499 L CB 1.863 44.044 42.059 0.203 0.000 1.284 499 L HN 0.432 nan 8.230 nan 0.000 0.424 500 R N 1.740 122.382 120.500 0.237 0.000 2.255 500 R HA 0.615 4.955 4.340 0.000 0.000 0.326 500 R C -1.116 175.323 176.300 0.231 0.000 0.986 500 R CA -0.656 55.554 56.100 0.183 0.000 0.847 500 R CB 1.493 31.901 30.300 0.180 0.000 1.111 500 R HN 0.309 nan 8.270 nan 0.000 0.452 501 V N 5.057 125.046 119.914 0.126 0.000 2.407 501 V HA 0.296 4.417 4.120 0.000 0.000 0.278 501 V C -0.671 175.384 176.094 -0.064 0.000 1.037 501 V CA -0.509 61.851 62.300 0.101 0.000 0.900 501 V CB 0.587 32.487 31.823 0.129 0.000 0.983 501 V HN 0.573 nan 8.190 nan 0.000 0.459 502 Y N 3.360 123.689 120.300 0.047 0.000 2.549 502 Y HA 0.773 5.323 4.550 0.000 0.000 0.339 502 Y C 0.216 176.143 175.900 0.046 0.000 1.053 502 Y CA -0.903 57.224 58.100 0.045 0.000 1.105 502 Y CB 2.180 40.616 38.460 -0.040 0.000 1.258 502 Y HN 0.526 nan 8.280 nan 0.000 0.478 503 V N -1.253 118.830 119.914 0.280 0.000 3.130 503 V HA 0.732 4.852 4.120 0.000 0.000 0.310 503 V C -3.121 173.178 176.094 0.342 0.000 1.158 503 V CA -3.443 59.029 62.300 0.285 0.000 1.029 503 V CB 2.072 34.036 31.823 0.235 0.000 1.057 503 V HN 0.452 nan 8.190 nan 0.000 0.436 504 P HA 0.277 nan 4.420 nan 0.000 0.267 504 P C 0.471 177.722 177.300 -0.081 0.000 1.205 504 P CA 0.045 63.023 63.100 -0.202 0.000 0.765 504 P CB 0.551 32.158 31.700 -0.156 0.000 0.828 505 R N 2.736 123.151 120.500 -0.142 0.000 2.127 505 R HA -0.156 4.185 4.340 0.000 0.000 0.238 505 R C 1.861 178.131 176.300 -0.050 0.000 1.134 505 R CA 2.093 58.150 56.100 -0.073 0.000 0.975 505 R CB -0.482 29.774 30.300 -0.074 0.000 0.865 505 R HN 0.590 nan 8.270 nan 0.000 0.447 506 S N -0.364 115.297 115.700 -0.065 0.000 2.493 506 S HA -0.141 4.329 4.470 0.000 0.000 0.243 506 S C 1.707 176.319 174.600 0.021 0.000 0.991 506 S CA 1.386 59.569 58.200 -0.028 0.000 0.957 506 S CB -0.190 62.985 63.200 -0.042 0.000 0.756 506 S HN 0.450 nan 8.310 nan 0.000 0.521 507 S N 0.927 116.664 115.700 0.062 0.000 2.548 507 S HA 0.289 4.759 4.470 0.000 0.000 0.215 507 S C 1.563 176.314 174.600 0.252 0.000 0.976 507 S CA -0.128 58.161 58.200 0.147 0.000 0.908 507 S CB -0.692 62.629 63.200 0.201 0.000 0.781 507 S HN 0.485 nan 8.310 nan 0.000 0.519 508 L N 1.291 122.592 121.223 0.130 0.000 2.089 508 L HA -0.052 4.289 4.340 0.000 0.000 0.213 508 L C -0.819 176.125 176.870 0.124 0.000 1.079 508 L CA 1.274 56.160 54.840 0.076 0.000 0.758 508 L CB -1.777 40.246 42.059 -0.060 0.000 0.891 508 L HN 0.269 nan 8.230 nan 0.000 0.433 509 P HA -0.136 nan 4.420 nan 0.000 0.226 509 P C 1.079 178.351 177.300 -0.047 0.000 1.146 509 P CA 1.449 64.549 63.100 0.001 0.000 0.773 509 P CB -0.091 31.625 31.700 0.026 0.000 0.772 510 G N -2.615 106.209 108.800 0.040 0.000 3.393 510 G HA2 0.113 4.073 3.960 0.000 0.000 0.255 510 G HA3 0.113 4.073 3.960 0.000 0.000 0.255 510 G C -0.263 174.543 174.900 -0.157 0.000 1.097 510 G CA -0.090 45.028 45.100 0.030 0.000 0.780 510 G HN 0.095 nan 8.290 nan 0.000 0.540 511 F N 1.312 121.003 119.950 -0.431 0.000 2.391 511 F HA 0.581 5.109 4.527 0.000 0.000 0.359 511 F C -0.345 175.076 175.800 -0.632 0.000 1.122 511 F CA -1.066 56.629 58.000 -0.509 0.000 1.120 511 F CB 0.859 39.470 39.000 -0.648 0.000 1.142 511 F HN -0.007 nan 8.300 nan 0.000 0.483 512 Y N 1.907 122.146 120.300 -0.102 0.000 2.562 512 Y HA 0.733 5.283 4.550 0.000 0.000 0.343 512 Y C -0.054 175.856 175.900 0.016 0.000 1.025 512 Y CA -1.543 56.555 58.100 -0.003 0.000 1.082 512 Y CB 1.706 40.143 38.460 -0.039 0.000 1.264 512 Y HN 0.473 nan 8.280 nan 0.000 0.478 513 R N -0.488 120.158 120.500 0.243 0.000 2.888 513 R HA 0.929 5.270 4.340 0.000 0.000 0.266 513 R C -1.305 175.080 176.300 0.141 0.000 1.020 513 R CA -0.898 55.318 56.100 0.194 0.000 0.963 513 R CB 2.220 32.656 30.300 0.226 0.000 1.197 513 R HN 0.653 nan 8.270 nan 0.000 0.481 514 T N -0.930 113.688 114.554 0.107 0.000 2.885 514 T HA 0.238 4.588 4.350 0.000 0.000 0.322 514 T C -0.050 174.686 174.700 0.061 0.000 1.387 514 T CA -0.645 61.502 62.100 0.077 0.000 1.041 514 T CB 1.981 70.890 68.868 0.069 0.000 1.287 514 T HN 0.578 nan 8.240 nan 0.000 0.491 515 S N 1.892 117.620 115.700 0.047 0.000 2.458 515 S HA 0.284 4.754 4.470 0.000 0.000 0.223 515 S C 1.026 175.641 174.600 0.025 0.000 1.019 515 S CA -0.087 58.134 58.200 0.035 0.000 0.937 515 S CB -0.331 62.887 63.200 0.029 0.000 0.788 515 S HN 0.580 nan 8.310 nan 0.000 0.511 516 L N 2.681 123.920 121.223 0.026 0.000 2.516 516 L HA 0.028 4.368 4.340 0.000 0.000 0.288 516 L C 0.864 177.735 176.870 0.000 0.000 1.246 516 L CA 0.006 54.856 54.840 0.017 0.000 0.844 516 L CB 0.104 42.181 42.059 0.029 0.000 1.106 516 L HN 0.230 nan 8.230 nan 0.000 0.509 517 T N -0.063 114.478 114.554 -0.021 0.000 2.743 517 T HA 0.220 4.570 4.350 0.000 0.000 0.293 517 T C 1.264 175.896 174.700 -0.113 0.000 0.945 517 T CA -0.980 61.088 62.100 -0.054 0.000 1.030 517 T CB 1.101 69.939 68.868 -0.050 0.000 0.912 517 T HN 0.330 nan 8.240 nan 0.000 0.483 518 L N 2.823 123.938 121.223 -0.180 0.000 2.123 518 L HA -0.187 4.154 4.340 0.000 0.000 0.217 518 L C 2.813 179.292 176.870 -0.652 0.000 1.081 518 L CA 2.284 56.867 54.840 -0.428 0.000 0.772 518 L CB -1.965 39.792 42.059 -0.504 0.000 0.890 518 L HN 0.955 nan 8.230 nan 0.000 0.437 519 A N -0.623 121.941 122.820 -0.426 0.000 1.872 519 A HA 0.146 4.466 4.320 0.000 0.000 0.214 519 A C 1.534 179.024 177.584 -0.156 0.000 1.187 519 A CA 0.753 52.578 52.037 -0.353 0.000 0.614 519 A CB -0.894 17.975 19.000 -0.218 0.000 0.826 519 A HN 0.385 nan 8.150 nan 0.000 0.442 520 A N 0.797 123.561 122.820 -0.094 0.000 2.615 520 A HA 0.193 4.513 4.320 0.000 0.000 0.240 520 A C -0.334 177.269 177.584 0.032 0.000 1.003 520 A CA 0.059 52.082 52.037 -0.023 0.000 0.778 520 A CB -0.299 18.691 19.000 -0.017 0.000 0.907 520 A HN 0.408 nan 8.150 nan 0.000 0.507 521 P HA -0.274 nan 4.420 nan 0.000 0.219 521 P C 0.829 178.177 177.300 0.080 0.000 1.158 521 P CA 2.172 65.312 63.100 0.066 0.000 0.895 521 P CB 0.033 31.759 31.700 0.043 0.000 0.792 522 E N 0.703 120.938 120.200 0.058 0.000 2.038 522 E HA -0.154 4.196 4.350 0.000 0.000 0.195 522 E C 2.363 179.016 176.600 0.088 0.000 1.000 522 E CA 1.455 57.889 56.400 0.057 0.000 0.803 522 E CB -1.587 28.136 29.700 0.038 0.000 0.750 522 E HN 0.235 nan 8.360 nan 0.000 0.448 523 A N 1.844 124.731 122.820 0.111 0.000 1.887 523 A HA -0.358 3.962 4.320 0.000 0.000 0.225 523 A C 2.486 180.238 177.584 0.280 0.000 1.464 523 A CA 3.403 55.551 52.037 0.186 0.000 0.717 523 A CB -1.618 17.480 19.000 0.162 0.000 0.848 523 A HN 0.383 nan 8.150 nan 0.000 0.477 524 A N -1.365 121.698 122.820 0.405 0.000 1.882 524 A HA -0.105 4.215 4.320 0.000 0.000 0.220 524 A C 2.681 180.270 177.584 0.008 0.000 1.253 524 A CA 3.150 55.302 52.037 0.191 0.000 0.664 524 A CB -1.763 17.335 19.000 0.164 0.000 0.838 524 A HN 1.400 nan 8.150 nan 0.000 0.460 525 G N -1.199 107.615 108.800 0.024 0.000 2.442 525 G HA2 -0.215 3.746 3.960 0.000 0.000 0.219 525 G HA3 -0.215 3.746 3.960 0.000 0.000 0.219 525 G C 1.451 176.333 174.900 -0.031 0.000 1.141 525 G CA 1.490 46.579 45.100 -0.019 0.000 0.763 525 G HN 0.603 nan 8.290 nan 0.000 0.554 526 E N 0.025 120.226 120.200 0.002 0.000 2.216 526 E HA 0.010 4.360 4.350 0.000 0.000 0.192 526 E C 2.503 179.077 176.600 -0.042 0.000 0.988 526 E CA 0.409 56.803 56.400 -0.010 0.000 0.834 526 E CB -0.172 29.541 29.700 0.021 0.000 0.772 526 E HN 0.205 nan 8.360 nan 0.000 0.479 527 V N 0.946 120.840 119.914 -0.033 0.000 2.407 527 V HA -0.163 3.958 4.120 0.000 0.000 0.245 527 V C 1.906 177.859 176.094 -0.234 0.000 1.041 527 V CA 1.954 64.197 62.300 -0.095 0.000 1.040 527 V CB -0.410 31.398 31.823 -0.025 0.000 0.671 527 V HN 0.296 nan 8.190 nan 0.000 0.455 528 E N 0.039 120.101 120.200 -0.231 0.000 2.204 528 E HA -0.258 4.092 4.350 0.000 0.000 0.195 528 E C 2.323 178.769 176.600 -0.257 0.000 0.990 528 E CA 1.087 57.316 56.400 -0.285 0.000 0.821 528 E CB -0.183 29.391 29.700 -0.209 0.000 0.750 528 E HN 0.472 nan 8.360 nan 0.000 0.477 529 R N 1.035 121.424 120.500 -0.184 0.000 2.066 529 R HA -0.109 4.231 4.340 0.000 0.000 0.232 529 R C 2.284 178.459 176.300 -0.209 0.000 1.131 529 R CA 0.926 56.935 56.100 -0.151 0.000 0.955 529 R CB -0.100 30.146 30.300 -0.090 0.000 0.851 529 R HN 0.134 nan 8.270 nan 0.000 0.432 530 L N 1.091 122.155 121.223 -0.265 0.000 2.027 530 L HA -0.130 4.210 4.340 0.000 0.000 0.206 530 L C 2.484 178.867 176.870 -0.812 0.000 1.074 530 L CA 1.317 55.911 54.840 -0.410 0.000 0.745 530 L CB -0.472 41.387 42.059 -0.334 0.000 0.898 530 L HN 0.359 nan 8.230 nan 0.000 0.433 531 I N -2.635 117.453 120.570 -0.804 0.000 3.001 531 I HA 0.127 4.297 4.170 0.000 0.000 0.268 531 I C 1.362 177.153 176.117 -0.543 0.000 1.267 531 I CA 0.804 61.594 61.300 -0.850 0.000 1.472 531 I CB -0.735 36.799 38.000 -0.777 0.000 1.089 531 I HN 0.363 nan 8.210 nan 0.000 0.468 532 G N 2.465 111.021 108.800 -0.407 0.000 2.160 532 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 532 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 532 G C 0.034 174.882 174.900 -0.088 0.000 1.022 532 G CA 0.573 45.557 45.100 -0.194 0.000 0.741 532 G HN 1.158 nan 8.290 nan 0.000 0.508 533 H N -4.034 114.954 119.070 -0.136 0.000 3.043 533 H HA 0.627 5.183 4.556 0.000 0.000 0.317 533 H C -3.351 171.898 175.328 -0.132 0.000 1.321 533 H CA -1.571 54.409 56.048 -0.112 0.000 1.243 533 H CB -0.057 29.646 29.762 -0.097 0.000 1.924 533 H HN 0.087 nan 8.280 nan 0.000 0.527 534 P HA 0.048 nan 4.420 nan 0.000 0.268 534 P C 0.165 177.494 177.300 0.047 0.000 1.208 534 P CA -0.178 62.924 63.100 0.003 0.000 0.777 534 P CB 0.634 32.331 31.700 -0.006 0.000 0.875 535 L N 3.891 125.034 121.223 -0.134 0.000 2.476 535 L HA 0.203 4.543 4.340 0.000 0.000 0.264 535 L C -1.395 175.413 176.870 -0.105 0.000 1.224 535 L CA -1.539 53.182 54.840 -0.199 0.000 0.821 535 L CB -0.421 41.363 42.059 -0.459 0.000 1.101 535 L HN 0.344 nan 8.230 nan 0.000 0.488 536 P HA 0.113 nan 4.420 nan 0.000 0.273 536 P C -0.817 176.469 177.300 -0.023 0.000 1.250 536 P CA -0.458 62.580 63.100 -0.102 0.000 0.793 536 P CB 0.644 32.331 31.700 -0.022 0.000 1.011 537 L N 1.129 122.307 121.223 -0.076 0.000 2.426 537 L HA 0.132 4.472 4.340 0.000 0.000 0.271 537 L C 1.745 178.618 176.870 0.006 0.000 1.169 537 L CA -0.148 54.668 54.840 -0.040 0.000 0.836 537 L CB 0.016 41.983 42.059 -0.152 0.000 1.112 537 L HN 0.395 nan 8.230 nan 0.000 0.465 538 R N 1.980 122.512 120.500 0.053 0.000 2.091 538 R HA 0.419 4.759 4.340 0.000 0.000 0.121 538 R C 0.223 176.515 176.300 -0.014 0.000 1.812 538 R CA -0.263 55.837 56.100 0.000 0.000 1.565 538 R CB -0.494 29.755 30.300 -0.085 0.000 1.305 538 R HN 0.422 nan 8.270 nan 0.000 0.467 539 L N 3.380 124.602 121.223 -0.003 0.000 2.727 539 L HA 0.153 4.493 4.340 0.000 0.000 0.237 539 L C -0.899 175.951 176.870 -0.032 0.000 1.370 539 L CA -0.118 54.713 54.840 -0.015 0.000 1.248 539 L CB -0.841 41.221 42.059 0.004 0.000 1.556 539 L HN 0.431 nan 8.230 nan 0.000 0.420 540 D N -0.606 119.732 120.400 -0.103 0.000 2.665 540 D HA 0.766 5.406 4.640 0.000 0.000 0.287 540 D C -1.004 175.074 176.300 -0.369 0.000 1.266 540 D CA -0.658 53.235 54.000 -0.178 0.000 0.830 540 D CB 1.492 42.287 40.800 -0.008 0.000 1.356 540 D HN -0.005 nan 8.370 nan 0.000 0.437 541 A N -0.481 122.032 122.820 -0.512 0.000 2.539 541 A HA 0.736 5.057 4.320 0.000 0.000 0.296 541 A C -1.792 175.585 177.584 -0.345 0.000 1.073 541 A CA -0.738 50.942 52.037 -0.595 0.000 0.700 541 A CB 1.440 19.738 19.000 -1.170 0.000 1.296 541 A HN 0.610 nan 8.150 nan 0.000 0.405 542 I N 0.471 120.895 120.570 -0.243 0.000 2.545 542 I HA 0.713 4.883 4.170 0.000 0.000 0.292 542 I C -0.597 175.473 176.117 -0.077 0.000 1.040 542 I CA 0.063 61.305 61.300 -0.097 0.000 1.068 542 I CB 2.334 40.325 38.000 -0.014 0.000 1.251 542 I HN 0.560 nan 8.210 nan 0.000 0.424 543 T N 5.698 120.252 114.554 0.001 0.000 2.841 543 T HA 0.879 5.230 4.350 0.000 0.000 0.285 543 T C -0.336 174.415 174.700 0.085 0.000 0.991 543 T CA -0.589 61.549 62.100 0.062 0.000 0.966 543 T CB 1.337 70.318 68.868 0.188 0.000 0.962 543 T HN 0.941 nan 8.240 nan 0.000 0.438 544 G N 3.101 111.937 108.800 0.060 0.000 2.623 544 G HA2 0.637 4.597 3.960 0.000 0.000 0.290 544 G HA3 0.637 4.597 3.960 0.000 0.000 0.290 544 G C -3.368 171.550 174.900 0.031 0.000 1.437 544 G CA -1.351 43.778 45.100 0.049 0.000 0.798 544 G HN 0.374 nan 8.290 nan 0.000 0.488 545 P HA 0.049 nan 4.420 nan 0.000 0.263 545 P C 0.874 178.173 177.300 -0.001 0.000 1.175 545 P CA 0.311 63.419 63.100 0.014 0.000 0.761 545 P CB 0.614 32.318 31.700 0.006 0.000 0.794 546 E N 3.074 123.280 120.200 0.010 0.000 2.204 546 E HA -0.152 4.198 4.350 0.000 0.000 0.194 546 E C -0.247 176.339 176.600 -0.024 0.000 0.989 546 E CA 0.804 57.206 56.400 0.004 0.000 0.824 546 E CB -0.185 29.536 29.700 0.035 0.000 0.756 546 E HN 0.603 nan 8.360 nan 0.000 0.477 547 E N -0.110 120.078 120.200 -0.020 0.000 2.389 547 E HA 0.169 4.519 4.350 0.000 0.000 0.281 547 E C -1.499 175.090 176.600 -0.017 0.000 1.111 547 E CA -0.935 55.447 56.400 -0.029 0.000 0.869 547 E CB 0.258 29.943 29.700 -0.025 0.000 1.259 547 E HN 0.060 nan 8.360 nan 0.000 0.434 548 E N 0.793 120.982 120.200 -0.019 0.000 2.966 548 E HA 0.119 4.469 4.350 0.000 0.000 0.254 548 E C 0.910 177.506 176.600 -0.006 0.000 0.923 548 E CA 1.360 57.753 56.400 -0.011 0.000 0.960 548 E CB -0.132 29.561 29.700 -0.011 0.000 0.901 548 E HN 0.916 nan 8.360 nan 0.000 0.525 549 G N 2.737 111.536 108.800 -0.002 0.000 2.196 549 G HA2 -0.326 3.634 3.960 0.000 0.000 0.268 549 G HA3 -0.326 3.634 3.960 0.000 0.000 0.268 549 G C 0.663 175.564 174.900 0.002 0.000 0.975 549 G CA 0.207 45.307 45.100 0.000 0.000 0.648 549 G HN 0.819 nan 8.290 nan 0.000 0.538 550 G N -0.746 108.056 108.800 0.003 0.000 2.516 550 G HA2 0.572 4.532 3.960 0.000 0.000 0.276 550 G HA3 0.572 4.532 3.960 0.000 0.000 0.276 550 G C 0.364 175.274 174.900 0.016 0.000 1.390 550 G CA -0.428 44.677 45.100 0.008 0.000 1.050 550 G HN 0.553 nan 8.290 nan 0.000 0.519 551 R N -1.569 118.946 120.500 0.025 0.000 2.543 551 R HA 0.417 4.757 4.340 0.000 0.000 0.268 551 R C -0.558 175.769 176.300 0.045 0.000 1.067 551 R CA -0.674 55.447 56.100 0.035 0.000 1.142 551 R CB 0.606 30.931 30.300 0.041 0.000 1.110 551 R HN 0.231 nan 8.270 nan 0.000 0.549 552 L N 0.568 121.823 121.223 0.053 0.000 2.350 552 L HA 0.341 4.681 4.340 0.000 0.000 0.275 552 L C 0.245 177.159 176.870 0.074 0.000 1.099 552 L CA -0.200 54.677 54.840 0.061 0.000 0.808 552 L CB 0.446 42.547 42.059 0.070 0.000 1.149 552 L HN 0.628 nan 8.230 nan 0.000 0.442 553 E N -0.051 120.190 120.200 0.068 0.000 2.263 553 E HA 0.778 5.129 4.350 0.000 0.000 0.264 553 E C -1.124 175.501 176.600 0.042 0.000 0.923 553 E CA -0.891 55.551 56.400 0.070 0.000 0.802 553 E CB 1.768 31.522 29.700 0.091 0.000 1.228 553 E HN 0.499 nan 8.360 nan 0.000 0.417 554 T N 1.926 116.485 114.554 0.007 0.000 2.824 554 T HA 0.437 4.787 4.350 0.000 0.000 0.282 554 T C -0.287 174.291 174.700 -0.204 0.000 0.993 554 T CA -0.630 61.437 62.100 -0.055 0.000 0.967 554 T CB 0.576 69.449 68.868 0.008 0.000 0.960 554 T HN 0.379 nan 8.240 nan 0.000 0.441 555 I N 4.211 124.602 120.570 -0.299 0.000 2.371 555 I HA 0.320 4.491 4.170 0.000 0.000 0.282 555 I C -0.292 175.570 176.117 -0.424 0.000 1.031 555 I CA -0.701 60.295 61.300 -0.507 0.000 1.180 555 I CB 0.764 38.419 38.000 -0.575 0.000 1.336 555 I HN 0.354 nan 8.210 nan 0.000 0.467 556 L N 5.584 126.580 121.223 -0.378 0.000 2.360 556 L HA 0.393 4.733 4.340 0.000 0.000 0.276 556 L C 1.252 177.882 176.870 -0.400 0.000 1.121 556 L CA -0.301 54.330 54.840 -0.348 0.000 0.845 556 L CB 0.456 42.409 42.059 -0.177 0.000 1.143 556 L HN 0.629 nan 8.230 nan 0.000 0.452 557 G N 1.653 110.255 108.800 -0.330 0.000 2.690 557 G HA2 -0.059 3.901 3.960 0.000 0.000 0.239 557 G HA3 -0.059 3.901 3.960 0.000 0.000 0.239 557 G C 0.329 175.091 174.900 -0.229 0.000 1.233 557 G CA -0.279 44.660 45.100 -0.268 0.000 0.847 557 G HN 0.861 nan 8.290 nan 0.000 0.588 558 W N 0.786 122.068 121.300 -0.030 0.000 2.355 558 W HA 0.003 4.664 4.660 0.000 0.000 0.309 558 W C -0.137 176.355 176.519 -0.045 0.000 1.206 558 W CA 1.254 58.584 57.345 -0.024 0.000 1.284 558 W CB -0.704 28.750 29.460 -0.010 0.000 1.145 558 W HN 0.474 nan 8.180 nan 0.000 0.502 559 P HA -0.236 nan 4.420 nan 0.000 0.215 559 P C 1.863 179.196 177.300 0.055 0.000 1.153 559 P CA 1.527 64.683 63.100 0.095 0.000 0.853 559 P CB -0.279 31.450 31.700 0.047 0.000 0.788 560 L N -0.923 120.306 121.223 0.011 0.000 2.093 560 L HA -0.108 4.232 4.340 0.000 0.000 0.208 560 L C 2.069 178.934 176.870 -0.009 0.000 1.085 560 L CA 1.858 56.689 54.840 -0.016 0.000 0.755 560 L CB -0.980 41.020 42.059 -0.097 0.000 0.904 560 L HN -0.042 nan 8.230 nan 0.000 0.435 561 A N -0.062 122.739 122.820 -0.031 0.000 1.933 561 A HA -0.213 4.107 4.320 0.000 0.000 0.218 561 A C 1.852 179.397 177.584 -0.065 0.000 1.175 561 A CA 1.527 53.513 52.037 -0.084 0.000 0.628 561 A CB -0.437 18.471 19.000 -0.152 0.000 0.814 561 A HN 0.614 nan 8.150 nan 0.000 0.444 562 E N -0.793 119.430 120.200 0.039 0.000 2.511 562 E HA -0.035 4.315 4.350 0.000 0.000 0.196 562 E C 0.767 177.371 176.600 0.007 0.000 1.066 562 E CA 0.080 56.490 56.400 0.016 0.000 0.871 562 E CB 0.050 29.779 29.700 0.048 0.000 0.863 562 E HN 0.296 nan 8.360 nan 0.000 0.520 563 R N 1.171 121.683 120.500 0.019 0.000 2.468 563 R HA 0.085 4.425 4.340 0.000 0.000 0.280 563 R C 0.728 177.068 176.300 0.068 0.000 0.963 563 R CA 0.194 56.326 56.100 0.054 0.000 1.083 563 R CB 0.235 30.577 30.300 0.070 0.000 1.200 563 R HN 0.162 nan 8.270 nan 0.000 0.541 564 T N -2.431 112.124 114.554 0.001 0.000 2.788 564 T HA 0.487 4.837 4.350 0.000 0.000 0.280 564 T C 0.340 174.975 174.700 -0.107 0.000 0.984 564 T CA -0.489 61.604 62.100 -0.012 0.000 0.972 564 T CB 1.833 70.664 68.868 -0.063 0.000 1.039 564 T HN -0.193 nan 8.240 nan 0.000 0.530 565 V N 1.273 121.082 119.914 -0.175 0.000 2.569 565 V HA 0.495 4.615 4.120 0.000 0.000 0.301 565 V C -0.561 175.452 176.094 -0.136 0.000 1.044 565 V CA -0.804 61.291 62.300 -0.341 0.000 0.874 565 V CB 1.799 33.060 31.823 -0.937 0.000 1.002 565 V HN 0.918 nan 8.190 nan 0.000 0.424 566 V N 6.428 126.282 119.914 -0.100 0.000 2.513 566 V HA 0.661 4.782 4.120 0.000 0.000 0.299 566 V C -0.169 175.900 176.094 -0.043 0.000 1.035 566 V CA -0.574 61.731 62.300 0.007 0.000 0.889 566 V CB 1.775 33.591 31.823 -0.011 0.000 0.988 566 V HN 0.827 nan 8.190 nan 0.000 0.440 567 I N 1.694 122.292 120.570 0.046 0.000 2.934 567 I HA 0.766 4.936 4.170 0.000 0.000 0.306 567 I C -2.940 173.123 176.117 -0.090 0.000 1.110 567 I CA -2.930 58.319 61.300 -0.084 0.000 1.019 567 I CB 2.487 40.514 38.000 0.046 0.000 1.227 567 I HN 0.336 nan 8.210 nan 0.000 0.434 568 P HA 0.093 nan 4.420 nan 0.000 0.271 568 P C -0.729 176.624 177.300 0.089 0.000 1.233 568 P CA -0.095 62.767 63.100 -0.397 0.000 0.789 568 P CB 0.730 31.643 31.700 -1.311 0.000 0.951 569 S N 0.430 116.307 115.700 0.295 0.000 2.651 569 S HA 0.567 5.038 4.470 0.000 0.000 0.291 569 S C 0.837 175.775 174.600 0.565 0.000 1.141 569 S CA -0.245 58.240 58.200 0.476 0.000 1.027 569 S CB 0.574 64.051 63.200 0.462 0.000 1.043 569 S HN 0.367 nan 8.310 nan 0.000 0.530 570 A N 3.173 126.265 122.820 0.454 0.000 2.251 570 A HA 0.383 4.703 4.320 0.000 0.000 0.209 570 A C 0.537 178.268 177.584 0.245 0.000 1.187 570 A CA -0.112 52.124 52.037 0.331 0.000 0.823 570 A CB -0.508 18.579 19.000 0.145 0.000 0.846 570 A HN 0.766 nan 8.150 nan 0.000 0.486 571 I N 2.798 123.522 120.570 0.256 0.000 2.396 571 I HA 0.186 4.356 4.170 0.000 0.000 0.289 571 I C -2.094 174.156 176.117 0.221 0.000 1.056 571 I CA -1.713 59.704 61.300 0.194 0.000 1.365 571 I CB 1.330 39.428 38.000 0.162 0.000 1.407 571 I HN 0.160 nan 8.210 nan 0.000 0.509 572 P HA 0.241 nan 4.420 nan 0.000 0.290 572 P C -0.614 176.831 177.300 0.240 0.000 1.275 572 P CA -0.418 62.801 63.100 0.198 0.000 0.841 572 P CB 1.431 33.225 31.700 0.157 0.000 1.042 573 T N -1.360 113.298 114.554 0.174 0.000 2.899 573 T HA 0.270 4.620 4.350 0.000 0.000 0.284 573 T C -0.115 174.661 174.700 0.127 0.000 1.004 573 T CA -0.602 61.564 62.100 0.110 0.000 1.043 573 T CB 0.630 69.440 68.868 -0.096 0.000 1.013 573 T HN 0.277 nan 8.240 nan 0.000 0.518 574 D N 1.949 122.433 120.400 0.139 0.000 2.280 574 D HA 0.289 4.929 4.640 0.000 0.000 0.236 574 D C -1.347 174.990 176.300 0.062 0.000 1.082 574 D CA -2.414 51.653 54.000 0.111 0.000 0.834 574 D CB 1.955 42.837 40.800 0.137 0.000 1.100 574 D HN 0.302 nan 8.370 nan 0.000 0.486 575 P HA 0.031 nan 4.420 nan 0.000 0.231 575 P C 0.669 177.989 177.300 0.034 0.000 1.168 575 P CA 0.315 63.439 63.100 0.039 0.000 0.779 575 P CB 0.684 32.411 31.700 0.044 0.000 0.844 576 R N -0.678 119.845 120.500 0.039 0.000 2.468 576 R HA 0.210 4.550 4.340 0.000 0.000 0.280 576 R C 0.686 177.005 176.300 0.032 0.000 0.963 576 R CA -0.029 56.090 56.100 0.032 0.000 1.083 576 R CB -0.037 30.281 30.300 0.030 0.000 1.200 576 R HN -0.025 nan 8.270 nan 0.000 0.541 577 N N 0.215 118.939 118.700 0.040 0.000 2.527 577 N HA 0.021 4.761 4.740 0.000 0.000 0.279 577 N C -1.096 174.442 175.510 0.047 0.000 1.571 577 N CA -0.000 53.075 53.050 0.043 0.000 0.858 577 N CB 0.948 39.468 38.487 0.055 0.000 1.422 577 N HN -0.176 nan 8.380 nan 0.000 0.491 578 V N 0.625 120.553 119.914 0.025 0.000 2.475 578 V HA 0.272 4.392 4.120 0.000 0.000 0.292 578 V C 1.601 177.696 176.094 0.002 0.000 1.003 578 V CA 1.688 63.989 62.300 0.003 0.000 1.120 578 V CB 0.417 32.234 31.823 -0.011 0.000 0.937 578 V HN 0.626 nan 8.190 nan 0.000 0.476 579 G N 3.676 112.479 108.800 0.005 0.000 2.253 579 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 579 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 579 G C 0.552 175.471 174.900 0.032 0.000 0.997 579 G CA -0.071 45.028 45.100 -0.001 0.000 0.640 579 G HN 1.254 nan 8.290 nan 0.000 0.496 580 G N -0.328 108.514 108.800 0.070 0.000 2.653 580 G HA2 0.476 4.437 3.960 0.000 0.000 0.265 580 G HA3 0.476 4.437 3.960 0.000 0.000 0.265 580 G C -0.739 174.230 174.900 0.115 0.000 1.237 580 G CA 0.222 45.365 45.100 0.072 0.000 0.946 580 G HN 0.164 nan 8.290 nan 0.000 0.522 581 D N -0.850 119.567 120.400 0.028 0.000 2.181 581 D HA 0.291 4.931 4.640 0.000 0.000 0.248 581 D C 0.269 176.407 176.300 -0.269 0.000 1.020 581 D CA -0.518 53.450 54.000 -0.053 0.000 0.891 581 D CB 1.934 42.690 40.800 -0.073 0.000 1.187 581 D HN 0.209 nan 8.370 nan 0.000 0.443 582 L N 2.246 123.043 121.223 -0.710 0.000 2.628 582 L HA 0.004 4.345 4.340 0.000 0.000 0.274 582 L C -0.066 176.536 176.870 -0.448 0.000 1.209 582 L CA 0.040 54.234 54.840 -1.075 0.000 0.930 582 L CB -0.150 41.202 42.059 -1.179 0.000 1.183 582 L HN 0.240 nan 8.230 nan 0.000 0.492 583 D N 7.894 128.111 120.400 -0.306 0.000 2.344 583 D HA 0.194 4.835 4.640 0.000 0.000 0.253 583 D C -1.520 174.695 176.300 -0.141 0.000 1.255 583 D CA -1.818 52.085 54.000 -0.162 0.000 0.894 583 D CB 1.078 41.824 40.800 -0.090 0.000 1.067 583 D HN 0.441 nan 8.370 nan 0.000 0.492 584 P HA -0.259 nan 4.420 nan 0.000 0.218 584 P C 1.011 178.273 177.300 -0.063 0.000 1.150 584 P CA 1.133 64.177 63.100 -0.094 0.000 0.841 584 P CB -0.055 31.600 31.700 -0.074 0.000 0.784 585 S N -0.904 114.765 115.700 -0.052 0.000 2.607 585 S HA -0.003 4.467 4.470 0.000 0.000 0.224 585 S C 1.802 176.388 174.600 -0.024 0.000 0.969 585 S CA 0.733 58.913 58.200 -0.032 0.000 0.927 585 S CB -1.076 62.109 63.200 -0.024 0.000 0.772 585 S HN 0.306 nan 8.310 nan 0.000 0.533 586 S N 0.660 116.340 115.700 -0.034 0.000 2.524 586 S HA 0.330 4.800 4.470 0.000 0.000 0.216 586 S C 0.523 175.124 174.600 0.002 0.000 0.987 586 S CA -0.562 57.632 58.200 -0.011 0.000 0.909 586 S CB -0.651 62.544 63.200 -0.009 0.000 0.781 586 S HN 0.547 nan 8.310 nan 0.000 0.521 587 I N 3.552 124.112 120.570 -0.017 0.000 2.517 587 I HA 0.233 4.403 4.170 0.000 0.000 0.285 587 I C -2.388 173.735 176.117 0.009 0.000 1.106 587 I CA -2.115 59.184 61.300 -0.002 0.000 1.402 587 I CB 0.514 38.498 38.000 -0.026 0.000 1.399 587 I HN 0.046 nan 8.210 nan 0.000 0.535 588 P HA 0.014 nan 4.420 nan 0.000 0.266 588 P C 0.005 177.306 177.300 0.001 0.000 1.195 588 P CA -0.052 63.055 63.100 0.012 0.000 0.768 588 P CB 0.610 32.320 31.700 0.016 0.000 0.838 589 D N 1.940 122.336 120.400 -0.007 0.000 2.144 589 D HA -0.144 4.496 4.640 0.000 0.000 0.199 589 D C 1.377 177.665 176.300 -0.019 0.000 0.984 589 D CA 1.442 55.435 54.000 -0.011 0.000 0.834 589 D CB -0.060 40.733 40.800 -0.011 0.000 0.955 589 D HN 0.430 nan 8.370 nan 0.000 0.465 590 K N 0.214 120.599 120.400 -0.025 0.000 2.288 590 K HA -0.103 4.218 4.320 0.000 0.000 0.201 590 K C 1.895 178.459 176.600 -0.060 0.000 1.048 590 K CA 0.605 56.867 56.287 -0.041 0.000 0.956 590 K CB 0.124 32.597 32.500 -0.044 0.000 0.746 590 K HN 0.199 nan 8.250 nan 0.000 0.461 591 E N 0.928 121.104 120.200 -0.040 0.000 2.170 591 E HA -0.195 4.155 4.350 0.000 0.000 0.191 591 E C 2.075 178.637 176.600 -0.064 0.000 0.981 591 E CA 0.642 57.011 56.400 -0.052 0.000 0.830 591 E CB 0.198 29.915 29.700 0.028 0.000 0.775 591 E HN 0.049 nan 8.360 nan 0.000 0.470 592 Q N 0.677 120.465 119.800 -0.021 0.000 2.124 592 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 592 Q C 1.859 177.839 176.000 -0.033 0.000 0.977 592 Q CA 1.876 57.676 55.803 -0.004 0.000 0.850 592 Q CB -0.484 28.257 28.738 0.004 0.000 0.901 592 Q HN 0.366 nan 8.270 nan 0.000 0.429 593 A N 0.685 123.474 122.820 -0.052 0.000 1.933 593 A HA -0.100 4.220 4.320 0.000 0.000 0.218 593 A C 1.771 179.298 177.584 -0.095 0.000 1.175 593 A CA 1.488 53.492 52.037 -0.054 0.000 0.628 593 A CB -0.858 18.114 19.000 -0.047 0.000 0.814 593 A HN 0.613 nan 8.150 nan 0.000 0.444 594 I N -4.219 116.231 120.570 -0.201 0.000 3.858 594 I HA 0.296 4.466 4.170 0.000 0.000 0.325 594 I C 0.284 176.147 176.117 -0.424 0.000 1.403 594 I CA 0.298 61.369 61.300 -0.382 0.000 1.169 594 I CB 0.434 37.959 38.000 -0.792 0.000 1.077 594 I HN -0.003 nan 8.210 nan 0.000 0.403 595 S N 1.545 117.114 115.700 -0.218 0.000 2.601 595 S HA 0.507 4.977 4.470 0.000 0.000 0.244 595 S C 0.975 175.711 174.600 0.227 0.000 1.001 595 S CA -0.331 57.787 58.200 -0.137 0.000 0.984 595 S CB 0.208 63.388 63.200 -0.033 0.000 0.842 595 S HN 0.603 nan 8.310 nan 0.000 0.474 596 A N 1.574 124.483 122.820 0.149 0.000 2.425 596 A HA 0.544 4.864 4.320 0.000 0.000 0.242 596 A C 0.108 177.783 177.584 0.151 0.000 1.077 596 A CA -0.059 52.054 52.037 0.127 0.000 0.781 596 A CB 0.182 19.218 19.000 0.059 0.000 1.020 596 A HN 0.499 nan 8.150 nan 0.000 0.494 597 L N 1.887 123.115 121.223 0.009 0.000 2.360 597 L HA 0.371 4.712 4.340 0.000 0.000 0.271 597 L C -1.892 174.822 176.870 -0.260 0.000 1.057 597 L CA -1.800 52.949 54.840 -0.152 0.000 0.803 597 L CB 0.917 42.843 42.059 -0.222 0.000 1.207 597 L HN 0.518 nan 8.230 nan 0.000 0.445 598 P HA 0.058 nan 4.420 nan 0.000 0.273 598 P C -1.086 175.856 177.300 -0.597 0.000 1.250 598 P CA -0.364 62.531 63.100 -0.341 0.000 0.793 598 P CB 0.454 32.019 31.700 -0.225 0.000 1.011 599 D N 0.685 120.881 120.400 -0.341 0.000 2.359 599 D HA 0.132 4.772 4.640 0.000 0.000 0.230 599 D C -0.848 175.370 176.300 -0.137 0.000 1.118 599 D CA -0.241 53.584 54.000 -0.292 0.000 0.844 599 D CB -0.016 40.703 40.800 -0.135 0.000 1.059 599 D HN 0.094 nan 8.370 nan 0.000 0.493 600 Y N 1.300 121.575 120.300 -0.041 0.000 2.299 600 Y HA 0.455 5.006 4.550 0.000 0.000 0.326 600 Y C 1.085 176.964 175.900 -0.034 0.000 1.164 600 Y CA -1.469 56.612 58.100 -0.032 0.000 1.234 600 Y CB 0.421 38.902 38.460 0.034 0.000 1.219 600 Y HN 0.339 nan 8.280 nan 0.000 0.497 601 A N 1.403 124.271 122.820 0.078 0.000 2.448 601 A HA 0.392 4.712 4.320 0.000 0.000 0.239 601 A C 0.557 178.225 177.584 0.140 0.000 1.080 601 A CA 0.266 52.326 52.037 0.038 0.000 0.779 601 A CB -0.043 18.901 19.000 -0.093 0.000 1.026 601 A HN 0.840 nan 8.150 nan 0.000 0.499 602 S N -0.394 115.390 115.700 0.139 0.000 2.632 602 S HA 0.163 4.634 4.470 0.000 0.000 0.237 602 S C 0.155 174.839 174.600 0.140 0.000 1.037 602 S CA -0.293 57.993 58.200 0.142 0.000 1.009 602 S CB 0.360 63.616 63.200 0.094 0.000 0.974 602 S HN 0.691 nan 8.310 nan 0.000 0.544 603 Q N 2.387 122.277 119.800 0.151 0.000 2.337 603 Q HA 0.469 4.810 4.340 0.000 0.000 0.266 603 Q C -2.858 173.259 176.000 0.195 0.000 1.023 603 Q CA -2.324 53.553 55.803 0.124 0.000 0.829 603 Q CB 1.504 30.291 28.738 0.082 0.000 1.306 603 Q HN 0.146 nan 8.270 nan 0.000 0.449 604 P HA 0.057 nan 4.420 nan 0.000 0.269 604 P C 0.112 177.510 177.300 0.164 0.000 1.215 604 P CA 0.010 63.183 63.100 0.122 0.000 0.780 604 P CB 0.720 32.399 31.700 -0.035 0.000 0.898 605 G N 0.000 108.933 108.800 0.222 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 45.189 45.100 0.149 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925