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 2zit_1_D DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 399 A C 0.000 177.308 177.584 -0.460 0.000 1.274 399 A CA 0.000 51.892 52.037 -0.241 0.000 0.836 399 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 400 F N 1.673 121.582 119.950 -0.067 0.000 2.683 400 F HA 0.267 4.794 4.527 0.000 0.000 0.306 400 F C 1.229 177.019 175.800 -0.017 0.000 1.102 400 F CA 0.182 58.125 58.000 -0.096 0.000 1.244 400 F CB 0.691 39.567 39.000 -0.207 0.000 1.029 400 F HN 0.512 nan 8.300 nan 0.000 0.545 401 L N -0.087 121.236 121.223 0.167 0.000 2.591 401 L HA 0.357 4.697 4.340 0.000 0.000 0.228 401 L C 1.343 178.385 176.870 0.287 0.000 1.133 401 L CA 0.385 55.407 54.840 0.302 0.000 0.880 401 L CB -0.775 41.433 42.059 0.247 0.000 1.033 401 L HN 0.319 nan 8.230 nan 0.000 0.450 402 G N 0.276 109.146 108.800 0.117 0.000 2.725 402 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 402 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 402 G C -0.911 174.005 174.900 0.028 0.000 1.357 402 G CA -0.735 44.386 45.100 0.035 0.000 0.866 402 G HN 0.128 nan 8.290 nan 0.000 0.548 403 D N 1.237 121.632 120.400 -0.009 0.000 2.177 403 D HA 0.655 5.295 4.640 0.000 0.000 0.247 403 D C 0.834 177.131 176.300 -0.004 0.000 1.063 403 D CA 1.393 55.390 54.000 -0.005 0.000 0.867 403 D CB 1.173 41.962 40.800 -0.019 0.000 1.168 403 D HN 1.467 nan 8.370 nan 0.000 0.445 404 G N 0.409 109.219 108.800 0.017 0.000 2.368 404 G HA2 0.415 4.375 3.960 0.000 0.000 0.269 404 G HA3 0.415 4.375 3.960 0.000 0.000 0.269 404 G C -0.319 174.606 174.900 0.041 0.000 1.291 404 G CA -0.282 44.831 45.100 0.022 0.000 0.903 404 G HN 0.586 nan 8.290 nan 0.000 0.483 405 G N -1.064 107.766 108.800 0.049 0.000 2.535 405 G HA2 0.499 4.459 3.960 0.000 0.000 0.303 405 G HA3 0.499 4.459 3.960 0.000 0.000 0.303 405 G C -0.737 174.203 174.900 0.067 0.000 1.237 405 G CA -0.221 44.906 45.100 0.046 0.000 0.986 405 G HN 0.472 nan 8.290 nan 0.000 0.494 406 D N -0.089 120.335 120.400 0.040 0.000 2.472 406 D HA 0.119 4.759 4.640 0.000 0.000 0.248 406 D C 0.299 176.620 176.300 0.034 0.000 1.174 406 D CA 0.382 54.398 54.000 0.027 0.000 0.883 406 D CB 1.314 42.098 40.800 -0.027 0.000 1.149 406 D HN -0.073 nan 8.370 nan 0.000 0.488 407 V N 3.042 123.012 119.914 0.093 0.000 2.461 407 V HA 0.300 4.420 4.120 0.000 0.000 0.275 407 V C 0.609 176.653 176.094 -0.083 0.000 1.047 407 V CA -0.170 62.170 62.300 0.066 0.000 0.955 407 V CB 1.073 32.992 31.823 0.160 0.000 0.988 407 V HN 0.656 nan 8.190 nan 0.000 0.471 408 S N 4.698 120.267 115.700 -0.217 0.000 2.627 408 S HA 0.821 5.291 4.470 0.000 0.000 0.283 408 S C -1.160 173.214 174.600 -0.377 0.000 1.127 408 S CA -0.767 57.281 58.200 -0.253 0.000 0.863 408 S CB 1.777 64.912 63.200 -0.108 0.000 1.121 408 S HN 0.231 nan 8.310 nan 0.000 0.479 409 F N 1.713 121.707 119.950 0.073 0.000 2.443 409 F HA 0.781 5.308 4.527 0.000 0.000 0.335 409 F C 0.876 176.711 175.800 0.058 0.000 1.104 409 F CA -0.101 57.938 58.000 0.065 0.000 1.013 409 F CB 2.202 41.240 39.000 0.063 0.000 1.136 409 F HN 0.950 nan 8.300 nan 0.000 0.470 410 S N 0.037 115.877 115.700 0.232 0.000 2.625 410 S HA 0.354 4.824 4.470 0.000 0.000 0.271 410 S C 0.214 174.895 174.600 0.135 0.000 1.161 410 S CA -0.588 57.704 58.200 0.152 0.000 0.820 410 S CB 1.419 64.679 63.200 0.101 0.000 1.137 410 S HN 0.474 nan 8.310 nan 0.000 0.470 411 T N 1.556 116.171 114.554 0.102 0.000 2.720 411 T HA -0.084 4.266 4.350 0.000 0.000 0.268 411 T C 1.656 176.405 174.700 0.082 0.000 1.037 411 T CA 1.831 63.981 62.100 0.083 0.000 1.144 411 T CB -0.449 68.457 68.868 0.064 0.000 0.864 411 T HN 0.633 nan 8.240 nan 0.000 0.444 412 R N 0.547 121.093 120.500 0.077 0.000 2.293 412 R HA 0.242 4.582 4.340 0.000 0.000 0.219 412 R C 1.175 177.527 176.300 0.087 0.000 1.091 412 R CA 0.454 56.597 56.100 0.072 0.000 1.004 412 R CB -0.119 30.218 30.300 0.061 0.000 0.865 412 R HN 0.474 nan 8.270 nan 0.000 0.469 413 G N -0.805 108.060 108.800 0.109 0.000 2.440 413 G HA2 -0.165 3.795 3.960 0.000 0.000 0.684 413 G HA3 -0.165 3.795 3.960 0.000 0.000 0.684 413 G C -0.686 174.299 174.900 0.141 0.000 1.309 413 G CA -0.963 44.217 45.100 0.133 0.000 0.931 413 G HN 0.010 nan 8.290 nan 0.000 0.612 414 T N 2.302 116.956 114.554 0.167 0.000 2.928 414 T HA 0.407 4.757 4.350 0.000 0.000 0.305 414 T C 0.315 175.063 174.700 0.080 0.000 1.035 414 T CA 0.044 62.202 62.100 0.098 0.000 1.145 414 T CB 0.967 69.885 68.868 0.084 0.000 0.963 414 T HN 0.558 nan 8.240 nan 0.000 0.545 415 Q N 2.354 122.158 119.800 0.005 0.000 2.243 415 Q HA 0.253 4.593 4.340 0.000 0.000 0.252 415 Q C 0.428 176.482 176.000 0.090 0.000 0.909 415 Q CA -0.497 55.331 55.803 0.043 0.000 0.922 415 Q CB 0.820 29.563 28.738 0.009 0.000 1.215 415 Q HN 0.658 nan 8.270 nan 0.000 0.427 416 N N 1.244 120.010 118.700 0.110 0.000 2.735 416 N HA -0.195 4.545 4.740 0.000 0.000 0.248 416 N C -1.377 174.277 175.510 0.239 0.000 1.083 416 N CA 0.741 53.867 53.050 0.127 0.000 0.703 416 N CB -0.661 37.886 38.487 0.101 0.000 1.005 416 N HN 0.691 nan 8.380 nan 0.000 0.550 417 W N 1.894 123.195 121.300 0.002 0.000 2.481 417 W HA 0.230 4.890 4.660 0.000 0.000 0.285 417 W C 0.113 176.650 176.519 0.031 0.000 1.017 417 W CA -0.231 57.123 57.345 0.016 0.000 1.499 417 W CB 0.526 29.996 29.460 0.016 0.000 1.381 417 W HN 0.074 nan 8.180 nan 0.000 0.390 418 T N -1.001 113.406 114.554 -0.244 0.000 2.788 418 T HA 0.191 4.541 4.350 0.000 0.000 0.280 418 T C 0.972 175.467 174.700 -0.342 0.000 0.984 418 T CA -0.460 61.520 62.100 -0.199 0.000 0.972 418 T CB 1.829 70.610 68.868 -0.146 0.000 1.039 418 T HN 0.066 nan 8.240 nan 0.000 0.530 419 V N 1.205 121.015 119.914 -0.175 0.000 2.667 419 V HA -0.059 4.061 4.120 0.000 0.000 0.252 419 V C 2.700 178.681 176.094 -0.188 0.000 1.065 419 V CA 1.398 63.608 62.300 -0.149 0.000 1.083 419 V CB -0.899 30.889 31.823 -0.059 0.000 0.692 419 V HN 0.797 nan 8.190 nan 0.000 0.468 420 E N 0.492 120.583 120.200 -0.181 0.000 2.107 420 E HA -0.185 4.165 4.350 0.000 0.000 0.191 420 E C 2.244 178.711 176.600 -0.222 0.000 0.982 420 E CA 0.905 57.211 56.400 -0.157 0.000 0.809 420 E CB -0.307 29.325 29.700 -0.113 0.000 0.756 420 E HN 0.552 nan 8.360 nan 0.000 0.459 421 R N 0.712 121.001 120.500 -0.351 0.000 2.092 421 R HA -0.099 4.241 4.340 0.000 0.000 0.231 421 R C 2.399 178.348 176.300 -0.585 0.000 1.119 421 R CA 0.703 56.526 56.100 -0.461 0.000 0.970 421 R CB -0.200 29.740 30.300 -0.600 0.000 0.864 421 R HN 0.132 nan 8.270 nan 0.000 0.440 422 L N 1.027 121.827 121.223 -0.706 0.000 1.994 422 L HA -0.120 4.220 4.340 0.000 0.000 0.208 422 L C 1.921 178.739 176.870 -0.087 0.000 1.071 422 L CA 1.701 56.310 54.840 -0.385 0.000 0.745 422 L CB -0.496 41.462 42.059 -0.169 0.000 0.892 422 L HN 0.223 nan 8.230 nan 0.000 0.431 423 L N -0.550 120.616 121.223 -0.094 0.000 2.081 423 L HA -0.272 4.068 4.340 0.000 0.000 0.212 423 L C 2.717 179.602 176.870 0.025 0.000 1.080 423 L CA 1.851 56.686 54.840 -0.008 0.000 0.754 423 L CB -0.742 41.295 42.059 -0.036 0.000 0.893 423 L HN 0.566 nan 8.230 nan 0.000 0.433 424 Q N 0.192 119.966 119.800 -0.044 0.000 2.016 424 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 424 Q C 2.347 178.345 176.000 -0.004 0.000 0.978 424 Q CA 1.778 57.561 55.803 -0.033 0.000 0.833 424 Q CB -0.092 28.604 28.738 -0.070 0.000 0.895 424 Q HN 0.483 nan 8.270 nan 0.000 0.427 425 A N 0.094 122.913 122.820 -0.002 0.000 1.933 425 A HA -0.255 4.065 4.320 0.000 0.000 0.218 425 A C 1.813 179.410 177.584 0.023 0.000 1.175 425 A CA 1.907 53.974 52.037 0.051 0.000 0.628 425 A CB -1.017 18.086 19.000 0.172 0.000 0.814 425 A HN 0.705 nan 8.150 nan 0.000 0.444 426 H N -0.420 118.635 119.070 -0.025 0.000 2.293 426 H HA -0.102 4.454 4.556 0.000 0.000 0.300 426 H C 2.251 177.570 175.328 -0.014 0.000 1.082 426 H CA 2.140 58.169 56.048 -0.032 0.000 1.308 426 H CB -0.202 29.599 29.762 0.066 0.000 1.375 426 H HN 0.416 nan 8.280 nan 0.000 0.495 427 R N 0.168 120.651 120.500 -0.028 0.000 2.080 427 R HA -0.175 4.165 4.340 0.000 0.000 0.236 427 R C 2.391 178.647 176.300 -0.074 0.000 1.137 427 R CA 2.183 58.242 56.100 -0.068 0.000 0.943 427 R CB -0.145 30.162 30.300 0.012 0.000 0.846 427 R HN 0.567 nan 8.270 nan 0.000 0.431 428 Q N 0.093 119.871 119.800 -0.036 0.000 2.234 428 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 428 Q C 2.206 178.222 176.000 0.027 0.000 0.980 428 Q CA 1.169 56.968 55.803 -0.006 0.000 0.869 428 Q CB -0.023 28.712 28.738 -0.005 0.000 0.912 428 Q HN 0.426 nan 8.270 nan 0.000 0.436 429 L N 0.343 121.540 121.223 -0.044 0.000 2.044 429 L HA -0.151 4.189 4.340 0.000 0.000 0.205 429 L C 2.222 179.120 176.870 0.046 0.000 1.075 429 L CA 1.051 55.861 54.840 -0.050 0.000 0.747 429 L CB -0.169 41.643 42.059 -0.412 0.000 0.903 429 L HN 0.218 nan 8.230 nan 0.000 0.435 430 E N -0.022 120.126 120.200 -0.086 0.000 2.118 430 E HA -0.263 4.087 4.350 0.000 0.000 0.195 430 E C 1.962 178.570 176.600 0.014 0.000 0.992 430 E CA 1.286 57.661 56.400 -0.041 0.000 0.804 430 E CB -0.003 29.613 29.700 -0.139 0.000 0.741 430 E HN 0.528 nan 8.360 nan 0.000 0.458 431 E N 0.228 120.436 120.200 0.014 0.000 2.204 431 E HA -0.147 4.203 4.350 0.000 0.000 0.195 431 E C 1.736 178.374 176.600 0.063 0.000 0.990 431 E CA 0.647 57.064 56.400 0.029 0.000 0.821 431 E CB 0.017 29.729 29.700 0.020 0.000 0.750 431 E HN 0.143 nan 8.360 nan 0.000 0.477 432 R N -0.531 120.049 120.500 0.133 0.000 2.317 432 R HA 0.104 4.445 4.340 0.000 0.000 0.208 432 R C 0.760 177.118 176.300 0.096 0.000 0.914 432 R CA 0.515 56.725 56.100 0.184 0.000 1.060 432 R CB 0.772 31.301 30.300 0.381 0.000 1.015 432 R HN 0.198 nan 8.270 nan 0.000 0.498 433 G N 0.522 109.350 108.800 0.047 0.000 2.140 433 G HA2 -0.271 3.689 3.960 0.000 0.000 0.211 433 G HA3 -0.271 3.689 3.960 0.000 0.000 0.211 433 G C -0.425 174.369 174.900 -0.176 0.000 1.013 433 G CA -0.428 44.627 45.100 -0.075 0.000 0.705 433 G HN 0.243 nan 8.290 nan 0.000 0.508 434 Y N -1.410 118.891 120.300 0.001 0.000 2.453 434 Y HA 0.709 5.259 4.550 0.000 0.000 0.326 434 Y C 0.490 176.439 175.900 0.083 0.000 1.186 434 Y CA -0.569 57.545 58.100 0.023 0.000 1.200 434 Y CB 2.279 40.726 38.460 -0.022 0.000 1.247 434 Y HN 0.391 nan 8.280 nan 0.000 0.482 435 V N 3.735 123.835 119.914 0.310 0.000 2.733 435 V HA 0.410 4.530 4.120 0.000 0.000 0.306 435 V C -1.418 174.792 176.094 0.193 0.000 1.084 435 V CA -1.093 61.343 62.300 0.226 0.000 0.905 435 V CB 1.259 33.103 31.823 0.034 0.000 1.010 435 V HN 0.608 nan 8.190 nan 0.000 0.424 436 F N 6.971 126.906 119.950 -0.025 0.000 2.495 436 F HA 0.471 4.998 4.527 0.000 0.000 0.365 436 F C 0.786 176.414 175.800 -0.287 0.000 1.090 436 F CA 0.881 58.589 58.000 -0.488 0.000 1.235 436 F CB 1.564 40.304 39.000 -0.433 0.000 1.119 436 F HN 0.448 nan 8.300 nan 0.000 0.562 437 V N 2.508 121.781 119.914 -1.068 0.000 3.502 437 V HA 0.744 4.864 4.120 0.000 0.000 0.288 437 V C 0.542 176.139 176.094 -0.828 0.000 1.461 437 V CA 0.360 62.219 62.300 -0.734 0.000 1.029 437 V CB -0.280 31.356 31.823 -0.312 0.000 0.843 437 V HN 1.315 nan 8.190 nan 0.000 0.438 438 G N -0.787 107.175 108.800 -1.397 0.000 2.356 438 G HA2 0.354 4.314 3.960 0.000 0.000 0.300 438 G HA3 0.354 4.314 3.960 0.000 0.000 0.300 438 G C -1.908 172.762 174.900 -0.382 0.000 1.331 438 G CA -0.717 43.945 45.100 -0.731 0.000 0.905 438 G HN 0.111 nan 8.290 nan 0.000 0.587 439 Y N -0.354 119.992 120.300 0.076 0.000 2.419 439 Y HA 0.717 5.267 4.550 0.000 0.000 0.328 439 Y C 0.387 176.391 175.900 0.173 0.000 1.162 439 Y CA -0.224 57.986 58.100 0.183 0.000 1.174 439 Y CB 2.197 40.782 38.460 0.208 0.000 1.228 439 Y HN 0.786 nan 8.280 nan 0.000 0.473 440 H N 0.327 119.546 119.070 0.248 0.000 3.013 440 H HA 0.522 5.078 4.556 0.000 0.000 0.326 440 H C -0.451 174.934 175.328 0.095 0.000 0.973 440 H CA -0.649 55.465 56.048 0.110 0.000 1.369 440 H CB 0.829 30.666 29.762 0.126 0.000 1.598 440 H HN 0.850 nan 8.280 nan 0.000 0.518 441 G N 2.975 111.619 108.800 -0.260 0.000 2.372 441 G HA2 0.481 4.441 3.960 0.000 0.000 0.283 441 G HA3 0.481 4.441 3.960 0.000 0.000 0.283 441 G C -0.677 174.052 174.900 -0.285 0.000 1.177 441 G CA 0.037 45.045 45.100 -0.153 0.000 0.842 441 G HN 0.682 nan 8.290 nan 0.000 0.503 442 T N 0.127 114.598 114.554 -0.138 0.000 2.693 442 T HA 0.540 4.890 4.350 0.000 0.000 0.304 442 T C -0.886 173.771 174.700 -0.071 0.000 1.471 442 T CA -0.714 61.322 62.100 -0.106 0.000 0.993 442 T CB 0.472 69.244 68.868 -0.161 0.000 1.554 442 T HN 0.734 nan 8.240 nan 0.000 0.496 443 F N 1.560 121.486 119.950 -0.040 0.000 2.378 443 F HA 0.579 5.106 4.527 0.000 0.000 0.319 443 F C 1.630 177.390 175.800 -0.066 0.000 1.155 443 F CA -1.083 56.890 58.000 -0.044 0.000 1.157 443 F CB -0.289 38.701 39.000 -0.018 0.000 1.252 443 F HN 0.509 nan 8.300 nan 0.000 0.550 444 L N -0.113 121.175 121.223 0.109 0.000 1.951 444 L HA -0.236 4.104 4.340 0.000 0.000 0.222 444 L C 2.393 179.233 176.870 -0.050 0.000 1.078 444 L CA 2.029 56.875 54.840 0.010 0.000 0.778 444 L CB -0.767 41.373 42.059 0.135 0.000 0.893 444 L HN 0.674 nan 8.230 nan 0.000 0.436 445 E N 0.205 120.477 120.200 0.120 0.000 2.171 445 E HA -0.221 4.129 4.350 0.000 0.000 0.197 445 E C 2.130 178.672 176.600 -0.097 0.000 0.997 445 E CA 1.386 57.846 56.400 0.101 0.000 0.810 445 E CB -0.387 29.465 29.700 0.254 0.000 0.738 445 E HN 0.516 nan 8.360 nan 0.000 0.467 446 A N 0.945 123.446 122.820 -0.531 0.000 1.873 446 A HA -0.051 4.269 4.320 0.000 0.000 0.215 446 A C 2.375 179.751 177.584 -0.347 0.000 1.186 446 A CA 1.784 53.439 52.037 -0.637 0.000 0.616 446 A CB -0.898 17.287 19.000 -1.358 0.000 0.823 446 A HN 0.301 nan 8.150 nan 0.000 0.442 447 A N -0.592 121.960 122.820 -0.445 0.000 1.865 447 A HA -0.252 4.068 4.320 0.000 0.000 0.217 447 A C 2.162 179.602 177.584 -0.240 0.000 1.191 447 A CA 2.374 54.090 52.037 -0.536 0.000 0.623 447 A CB -0.770 17.471 19.000 -1.264 0.000 0.826 447 A HN 0.577 nan 8.150 nan 0.000 0.444 448 Q N 0.352 120.134 119.800 -0.031 0.000 2.118 448 Q HA -0.221 4.119 4.340 0.000 0.000 0.211 448 Q C 2.215 178.411 176.000 0.326 0.000 0.998 448 Q CA 2.856 58.910 55.803 0.419 0.000 0.872 448 Q CB -0.745 28.180 28.738 0.312 0.000 0.925 448 Q HN 0.582 nan 8.270 nan 0.000 0.414 449 S N -0.971 114.805 115.700 0.128 0.000 2.343 449 S HA -0.114 4.356 4.470 0.000 0.000 0.219 449 S C 1.907 176.548 174.600 0.069 0.000 1.033 449 S CA 1.411 59.670 58.200 0.099 0.000 1.014 449 S CB -0.486 62.739 63.200 0.042 0.000 0.915 449 S HN 0.510 nan 8.310 nan 0.000 0.435 450 I N 1.137 121.709 120.570 0.004 0.000 2.151 450 I HA -0.178 3.992 4.170 0.000 0.000 0.243 450 I C 2.314 178.391 176.117 -0.068 0.000 1.080 450 I CA 1.368 62.641 61.300 -0.045 0.000 1.339 450 I CB -0.488 37.472 38.000 -0.066 0.000 1.039 450 I HN 0.232 nan 8.210 nan 0.000 0.409 451 V N -0.199 119.675 119.914 -0.066 0.000 2.379 451 V HA -0.193 3.927 4.120 0.000 0.000 0.245 451 V C 0.998 176.834 176.094 -0.429 0.000 1.044 451 V CA 1.555 63.695 62.300 -0.266 0.000 1.036 451 V CB -0.469 31.163 31.823 -0.318 0.000 0.664 451 V HN 0.262 nan 8.190 nan 0.000 0.453 452 F N 0.134 120.125 119.950 0.069 0.000 2.942 452 F HA 0.636 5.163 4.527 0.000 0.000 0.324 452 F C 1.082 176.905 175.800 0.039 0.000 1.265 452 F CA 0.507 58.541 58.000 0.056 0.000 1.255 452 F CB 0.732 39.770 39.000 0.062 0.000 1.048 452 F HN 0.087 nan 8.300 nan 0.000 0.512 453 G N -1.167 107.701 108.800 0.113 0.000 4.276 453 G HA2 0.375 4.335 3.960 0.000 0.000 0.178 453 G HA3 0.375 4.335 3.960 0.000 0.000 0.178 453 G C 0.373 175.286 174.900 0.022 0.000 0.785 453 G CA 0.238 45.384 45.100 0.077 0.000 0.853 453 G HN 0.748 nan 8.290 nan 0.000 0.428 454 G N -0.584 108.206 108.800 -0.016 0.000 2.705 454 G HA2 0.193 4.153 3.960 0.000 0.000 0.686 454 G HA3 0.193 4.153 3.960 0.000 0.000 0.686 454 G C -0.136 174.715 174.900 -0.081 0.000 1.285 454 G CA -0.379 44.684 45.100 -0.062 0.000 0.800 454 G HN 1.207 nan 8.290 nan 0.000 0.611 455 V N 2.049 121.866 119.914 -0.162 0.000 2.617 455 V HA 0.367 4.487 4.120 0.000 0.000 0.304 455 V C 1.152 177.219 176.094 -0.044 0.000 1.040 455 V CA 0.742 62.925 62.300 -0.194 0.000 1.149 455 V CB 0.729 32.244 31.823 -0.513 0.000 0.914 455 V HN 0.830 nan 8.190 nan 0.000 0.487 456 R N 2.672 123.182 120.500 0.017 0.000 2.744 456 R HA 0.688 5.028 4.340 0.000 0.000 0.279 456 R C -0.375 175.766 176.300 -0.265 0.000 0.977 456 R CA -0.663 55.405 56.100 -0.054 0.000 0.906 456 R CB 1.856 32.118 30.300 -0.064 0.000 1.197 456 R HN 0.832 nan 8.270 nan 0.000 0.463 457 A N 2.540 125.051 122.820 -0.514 0.000 2.566 457 A HA 0.147 4.467 4.320 0.000 0.000 0.245 457 A C -0.147 176.893 177.584 -0.906 0.000 1.056 457 A CA 0.491 51.781 52.037 -1.246 0.000 0.757 457 A CB 0.039 18.542 19.000 -0.828 0.000 0.979 457 A HN 0.461 nan 8.150 nan 0.000 0.508 458 R N 1.216 121.066 120.500 -1.083 0.000 2.787 458 R HA 0.579 4.919 4.340 0.000 0.000 0.271 458 R C 0.179 176.392 176.300 -0.145 0.000 0.993 458 R CA -0.330 55.585 56.100 -0.309 0.000 0.993 458 R CB 1.623 31.955 30.300 0.053 0.000 1.155 458 R HN 0.720 nan 8.270 nan 0.000 0.486 459 S N 0.938 116.620 115.700 -0.029 0.000 2.537 459 S HA 0.392 4.862 4.470 0.000 0.000 0.275 459 S C -1.077 173.587 174.600 0.106 0.000 1.272 459 S CA -0.398 57.822 58.200 0.035 0.000 1.050 459 S CB 0.332 63.541 63.200 0.015 0.000 0.961 459 S HN 0.412 nan 8.310 nan 0.000 0.496 460 Q N 2.003 121.885 119.800 0.137 0.000 2.379 460 Q HA 0.298 4.638 4.340 0.000 0.000 0.278 460 Q C -1.717 174.345 176.000 0.103 0.000 1.068 460 Q CA -1.018 54.870 55.803 0.141 0.000 0.816 460 Q CB 1.496 30.364 28.738 0.217 0.000 1.387 460 Q HN 0.744 nan 8.270 nan 0.000 0.413 461 D N 2.847 123.288 120.400 0.067 0.000 2.483 461 D HA 0.382 5.022 4.640 0.000 0.000 0.220 461 D C -0.681 175.649 176.300 0.050 0.000 1.173 461 D CA -0.281 53.750 54.000 0.051 0.000 0.964 461 D CB -0.139 40.679 40.800 0.030 0.000 1.046 461 D HN 0.365 nan 8.370 nan 0.000 0.517 462 L N -1.781 119.493 121.223 0.086 0.000 2.869 462 L HA 0.436 4.776 4.340 0.000 0.000 0.265 462 L C -0.644 176.325 176.870 0.165 0.000 1.011 462 L CA -1.214 53.692 54.840 0.110 0.000 0.913 462 L CB 0.434 42.559 42.059 0.109 0.000 1.490 462 L HN -0.174 nan 8.230 nan 0.000 0.410 463 D N 1.129 121.659 120.400 0.217 0.000 2.502 463 D HA 0.274 4.914 4.640 0.000 0.000 0.249 463 D C 1.331 177.760 176.300 0.216 0.000 1.188 463 D CA 1.095 55.233 54.000 0.230 0.000 0.890 463 D CB 1.761 42.761 40.800 0.333 0.000 1.140 463 D HN 0.894 nan 8.370 nan 0.000 0.505 464 A N 4.575 127.473 122.820 0.130 0.000 2.093 464 A HA -0.219 4.101 4.320 0.000 0.000 0.222 464 A C 2.232 179.859 177.584 0.072 0.000 1.162 464 A CA 1.606 53.710 52.037 0.112 0.000 0.655 464 A CB -0.814 18.230 19.000 0.072 0.000 0.805 464 A HN 0.820 nan 8.150 nan 0.000 0.461 465 I N -5.518 115.037 120.570 -0.025 0.000 2.830 465 I HA -0.081 4.089 4.170 0.000 0.000 0.263 465 I C 1.532 177.464 176.117 -0.308 0.000 1.230 465 I CA 0.787 61.956 61.300 -0.218 0.000 1.480 465 I CB -0.317 37.449 38.000 -0.391 0.000 1.095 465 I HN 0.399 nan 8.210 nan 0.000 0.455 466 W N 3.136 124.475 121.300 0.066 0.000 3.223 466 W HA 0.291 4.951 4.660 0.000 0.000 0.389 466 W C 1.000 177.587 176.519 0.114 0.000 1.118 466 W CA -0.907 56.481 57.345 0.071 0.000 1.902 466 W CB 0.106 29.629 29.460 0.106 0.000 1.094 466 W HN 0.044 nan 8.180 nan 0.000 0.666 467 R N 1.165 121.833 120.500 0.279 0.000 2.643 467 R HA 0.624 4.964 4.340 0.000 0.000 0.270 467 R C 0.375 176.716 176.300 0.068 0.000 1.061 467 R CA 0.843 57.139 56.100 0.326 0.000 1.107 467 R CB 0.582 31.128 30.300 0.410 0.000 0.999 467 R HN 0.065 nan 8.270 nan 0.000 0.460 468 G N 1.496 110.176 108.800 -0.200 0.000 2.356 468 G HA2 0.113 4.073 3.960 0.000 0.000 0.300 468 G HA3 0.113 4.073 3.960 0.000 0.000 0.300 468 G C -1.923 172.328 174.900 -1.082 0.000 1.331 468 G CA -0.876 43.511 45.100 -1.190 0.000 0.905 468 G HN 0.516 nan 8.290 nan 0.000 0.587 469 F N 0.873 120.034 119.950 -1.314 0.000 2.420 469 F HA 0.716 5.243 4.527 0.000 0.000 0.352 469 F C -0.423 175.134 175.800 -0.406 0.000 1.108 469 F CA -0.611 56.954 58.000 -0.725 0.000 1.162 469 F CB 0.698 39.333 39.000 -0.607 0.000 1.118 469 F HN 0.368 nan 8.300 nan 0.000 0.510 470 Y N 7.255 127.168 120.300 -0.644 0.000 2.335 470 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 470 Y C 0.305 176.035 175.900 -0.285 0.000 0.987 470 Y CA -0.707 57.164 58.100 -0.381 0.000 1.140 470 Y CB 0.909 39.158 38.460 -0.351 0.000 1.173 470 Y HN 0.479 nan 8.280 nan 0.000 0.486 471 I N 0.024 120.575 120.570 -0.031 0.000 3.239 471 I HA 1.065 5.235 4.170 0.000 0.000 0.314 471 I C -1.297 174.850 176.117 0.050 0.000 1.126 471 I CA -1.422 59.912 61.300 0.056 0.000 0.973 471 I CB 2.481 40.539 38.000 0.098 0.000 1.252 471 I HN 0.511 nan 8.210 nan 0.000 0.463 472 A N 1.211 124.094 122.820 0.104 0.000 2.427 472 A HA 0.659 4.979 4.320 0.000 0.000 0.298 472 A C 0.431 178.128 177.584 0.189 0.000 1.036 472 A CA -0.089 52.025 52.037 0.129 0.000 0.701 472 A CB 1.287 20.372 19.000 0.141 0.000 1.250 472 A HN 1.088 nan 8.150 nan 0.000 0.412 473 G N 0.590 109.484 108.800 0.156 0.000 2.446 473 G HA2 -0.086 3.874 3.960 0.000 0.000 0.217 473 G HA3 -0.086 3.874 3.960 0.000 0.000 0.217 473 G C 0.433 175.527 174.900 0.323 0.000 1.168 473 G CA 1.275 46.493 45.100 0.197 0.000 0.771 473 G HN 0.752 nan 8.290 nan 0.000 0.551 474 D N 0.652 121.185 120.400 0.222 0.000 2.325 474 D HA 0.209 4.849 4.640 0.000 0.000 0.251 474 D C -0.924 175.449 176.300 0.122 0.000 1.196 474 D CA -2.503 51.596 54.000 0.165 0.000 0.866 474 D CB 1.774 42.632 40.800 0.097 0.000 1.101 474 D HN 0.046 nan 8.370 nan 0.000 0.476 475 P HA -0.165 nan 4.420 nan 0.000 0.219 475 P C 1.058 178.304 177.300 -0.090 0.000 1.146 475 P CA 0.861 63.751 63.100 -0.351 0.000 0.808 475 P CB 0.197 31.341 31.700 -0.928 0.000 0.779 476 A N 0.289 123.073 122.820 -0.060 0.000 1.883 476 A HA -0.204 4.116 4.320 0.000 0.000 0.217 476 A C 2.237 179.870 177.584 0.082 0.000 1.186 476 A CA 1.763 53.786 52.037 -0.024 0.000 0.624 476 A CB -1.646 17.325 19.000 -0.048 0.000 0.822 476 A HN 0.180 nan 8.150 nan 0.000 0.444 477 L N -0.186 121.094 121.223 0.095 0.000 1.976 477 L HA -0.075 4.265 4.340 0.000 0.000 0.209 477 L C 2.700 179.718 176.870 0.247 0.000 1.071 477 L CA 2.464 57.393 54.840 0.148 0.000 0.746 477 L CB -1.063 41.084 42.059 0.148 0.000 0.890 477 L HN 0.346 nan 8.230 nan 0.000 0.432 478 A N -1.818 121.140 122.820 0.229 0.000 2.019 478 A HA -0.289 4.031 4.320 0.000 0.000 0.219 478 A C 2.300 180.027 177.584 0.238 0.000 1.164 478 A CA 1.649 53.836 52.037 0.250 0.000 0.644 478 A CB -1.221 17.889 19.000 0.183 0.000 0.805 478 A HN 0.678 nan 8.150 nan 0.000 0.449 479 Y N 0.752 121.079 120.300 0.046 0.000 2.165 479 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 479 Y C 2.345 178.226 175.900 -0.031 0.000 1.155 479 Y CA 1.505 59.602 58.100 -0.005 0.000 1.164 479 Y CB -0.544 37.890 38.460 -0.044 0.000 0.978 479 Y HN 0.277 nan 8.280 nan 0.000 0.513 480 G N -1.784 107.014 108.800 -0.004 0.000 2.586 480 G HA2 -0.262 3.699 3.960 0.000 0.000 0.215 480 G HA3 -0.262 3.699 3.960 0.000 0.000 0.215 480 G C 0.744 175.369 174.900 -0.459 0.000 1.128 480 G CA 0.889 45.833 45.100 -0.260 0.000 0.774 480 G HN 0.570 nan 8.290 nan 0.000 0.543 481 Y N -0.275 119.946 120.300 -0.132 0.000 2.444 481 Y HA 0.476 5.026 4.550 0.000 0.000 0.249 481 Y C 1.941 177.751 175.900 -0.150 0.000 1.134 481 Y CA -0.425 57.592 58.100 -0.138 0.000 1.261 481 Y CB 0.455 38.811 38.460 -0.173 0.000 1.143 481 Y HN 0.148 nan 8.280 nan 0.000 0.523 482 A N 2.188 124.947 122.820 -0.102 0.000 3.026 482 A HA 0.381 4.701 4.320 0.000 0.000 0.272 482 A C 0.191 177.693 177.584 -0.137 0.000 1.782 482 A CA 0.130 52.082 52.037 -0.142 0.000 1.451 482 A CB -1.275 17.581 19.000 -0.239 0.000 1.081 482 A HN 0.544 nan 8.150 nan 0.000 0.611 483 Q N -0.316 119.470 119.800 -0.023 0.000 2.829 483 Q HA 0.287 4.627 4.340 0.000 0.000 0.296 483 Q C -1.971 174.067 176.000 0.062 0.000 0.893 483 Q CA -1.056 54.742 55.803 -0.007 0.000 0.772 483 Q CB 0.436 29.130 28.738 -0.073 0.000 1.489 483 Q HN 0.193 nan 8.270 nan 0.000 0.420 484 D N 1.298 121.709 120.400 0.019 0.000 2.399 484 D HA 0.066 4.706 4.640 0.000 0.000 0.241 484 D C 0.344 176.598 176.300 -0.076 0.000 1.133 484 D CA 0.086 54.051 54.000 -0.057 0.000 0.890 484 D CB 1.019 41.776 40.800 -0.073 0.000 1.201 484 D HN 0.435 nan 8.370 nan 0.000 0.432 485 Q N 0.587 120.309 119.800 -0.130 0.000 2.352 485 Q HA 0.093 4.433 4.340 0.000 0.000 0.212 485 Q C -0.304 175.638 176.000 -0.096 0.000 0.888 485 Q CA 0.443 56.192 55.803 -0.090 0.000 0.934 485 Q CB 1.049 29.744 28.738 -0.072 0.000 1.093 485 Q HN 0.446 nan 8.270 nan 0.000 0.523 486 E N 1.446 121.570 120.200 -0.126 0.000 2.256 486 E HA 0.354 4.704 4.350 0.000 0.000 0.268 486 E C -2.457 174.092 176.600 -0.086 0.000 0.877 486 E CA -2.000 54.341 56.400 -0.099 0.000 0.757 486 E CB 2.420 32.054 29.700 -0.110 0.000 1.183 486 E HN -0.046 nan 8.360 nan 0.000 0.418 487 P HA 0.042 nan 4.420 nan 0.000 0.270 487 P C -0.182 177.093 177.300 -0.042 0.000 1.223 487 P CA -0.202 62.871 63.100 -0.044 0.000 0.785 487 P CB 0.953 32.633 31.700 -0.033 0.000 0.923 488 D N 0.540 120.922 120.400 -0.030 0.000 2.312 488 D HA 0.030 4.670 4.640 0.000 0.000 0.244 488 D C 1.472 177.760 176.300 -0.020 0.000 1.328 488 D CA -0.181 53.805 54.000 -0.023 0.000 0.965 488 D CB -0.005 40.788 40.800 -0.012 0.000 1.140 488 D HN 0.376 nan 8.370 nan 0.000 0.523 489 A N -0.107 122.705 122.820 -0.014 0.000 2.172 489 A HA -0.144 4.176 4.320 0.000 0.000 0.216 489 A C 1.278 178.857 177.584 -0.009 0.000 1.154 489 A CA 0.787 52.817 52.037 -0.011 0.000 0.701 489 A CB -0.397 18.599 19.000 -0.008 0.000 0.789 489 A HN 0.497 nan 8.150 nan 0.000 0.465 490 R N -1.006 119.489 120.500 -0.008 0.000 2.696 490 R HA 0.382 4.722 4.340 0.000 0.000 0.355 490 R C 0.716 177.011 176.300 -0.008 0.000 1.138 490 R CA 0.116 56.212 56.100 -0.006 0.000 1.059 490 R CB -0.808 29.490 30.300 -0.002 0.000 1.380 490 R HN 0.396 nan 8.270 nan 0.000 0.578 491 G N 2.108 110.901 108.800 -0.012 0.000 2.412 491 G HA2 -0.339 3.621 3.960 0.000 0.000 0.297 491 G HA3 -0.339 3.621 3.960 0.000 0.000 0.297 491 G C -0.380 174.512 174.900 -0.014 0.000 0.965 491 G CA 0.380 45.472 45.100 -0.014 0.000 1.134 491 G HN 0.475 nan 8.290 nan 0.000 0.511 492 R N -0.809 119.682 120.500 -0.014 0.000 2.725 492 R HA 0.553 4.893 4.340 0.000 0.000 0.277 492 R C -0.402 175.888 176.300 -0.017 0.000 0.987 492 R CA -1.140 54.953 56.100 -0.012 0.000 0.901 492 R CB 1.519 31.816 30.300 -0.005 0.000 1.207 492 R HN 0.115 nan 8.270 nan 0.000 0.463 493 I N 3.418 123.978 120.570 -0.017 0.000 2.328 493 I HA 0.323 4.493 4.170 0.000 0.000 0.287 493 I C 0.332 176.442 176.117 -0.011 0.000 1.012 493 I CA -0.581 60.706 61.300 -0.022 0.000 1.195 493 I CB 1.230 39.212 38.000 -0.030 0.000 1.350 493 I HN 0.441 nan 8.210 nan 0.000 0.464 494 R N 4.812 125.310 120.500 -0.003 0.000 2.490 494 R HA 0.175 4.515 4.340 0.000 0.000 0.280 494 R C 0.454 176.760 176.300 0.011 0.000 1.077 494 R CA -0.610 55.499 56.100 0.014 0.000 1.065 494 R CB 0.622 30.942 30.300 0.033 0.000 1.003 494 R HN 0.591 nan 8.270 nan 0.000 0.470 495 N N 0.739 119.445 118.700 0.010 0.000 2.340 495 N HA 0.051 4.791 4.740 0.000 0.000 0.236 495 N C 0.175 175.691 175.510 0.009 0.000 1.296 495 N CA -0.118 52.925 53.050 -0.011 0.000 0.896 495 N CB 0.490 38.973 38.487 -0.005 0.000 1.127 495 N HN 0.604 nan 8.380 nan 0.000 0.442 496 G N -1.597 107.185 108.800 -0.030 0.000 3.135 496 G HA2 0.704 4.664 3.960 0.000 0.000 0.159 496 G HA3 0.704 4.664 3.960 0.000 0.000 0.159 496 G C -1.439 173.447 174.900 -0.023 0.000 1.244 496 G CA -0.292 44.801 45.100 -0.011 0.000 0.965 496 G HN 0.854 nan 8.290 nan 0.000 0.599 497 A N -1.005 121.775 122.820 -0.066 0.000 2.435 497 A HA 0.720 5.040 4.320 0.000 0.000 0.304 497 A C -1.033 176.546 177.584 -0.009 0.000 1.064 497 A CA -0.525 51.493 52.037 -0.033 0.000 0.727 497 A CB 1.391 20.288 19.000 -0.172 0.000 1.284 497 A HN 0.535 nan 8.150 nan 0.000 0.415 498 L N 2.515 123.795 121.223 0.095 0.000 2.276 498 L HA 0.453 4.793 4.340 0.000 0.000 0.286 498 L C -0.791 176.217 176.870 0.230 0.000 1.061 498 L CA -0.282 54.663 54.840 0.175 0.000 0.807 498 L CB 0.926 43.120 42.059 0.225 0.000 1.177 498 L HN 0.608 nan 8.230 nan 0.000 0.429 499 L N 4.264 125.643 121.223 0.261 0.000 2.330 499 L HA 0.577 4.917 4.340 0.000 0.000 0.271 499 L C -0.276 176.774 176.870 0.300 0.000 1.013 499 L CA -0.896 54.087 54.840 0.238 0.000 0.816 499 L CB 1.980 44.145 42.059 0.178 0.000 1.287 499 L HN 0.556 nan 8.230 nan 0.000 0.435 500 R N 1.138 121.774 120.500 0.227 0.000 2.393 500 R HA 0.576 4.916 4.340 0.000 0.000 0.310 500 R C -1.176 175.191 176.300 0.111 0.000 0.968 500 R CA -0.706 55.483 56.100 0.148 0.000 0.867 500 R CB 2.160 32.608 30.300 0.246 0.000 1.124 500 R HN 0.273 nan 8.270 nan 0.000 0.450 501 V N 4.384 124.246 119.914 -0.087 0.000 2.398 501 V HA 0.327 4.447 4.120 0.000 0.000 0.286 501 V C -0.913 175.016 176.094 -0.275 0.000 1.026 501 V CA -0.661 61.583 62.300 -0.094 0.000 0.868 501 V CB 0.806 32.600 31.823 -0.048 0.000 0.982 501 V HN 0.595 nan 8.190 nan 0.000 0.443 502 Y N 3.500 123.778 120.300 -0.036 0.000 2.393 502 Y HA 0.687 5.237 4.550 0.000 0.000 0.341 502 Y C 0.124 176.052 175.900 0.047 0.000 0.988 502 Y CA -0.901 57.202 58.100 0.005 0.000 1.078 502 Y CB 2.233 40.669 38.460 -0.040 0.000 1.203 502 Y HN 0.537 nan 8.280 nan 0.000 0.453 503 V N 0.952 121.009 119.914 0.237 0.000 2.769 503 V HA 0.727 4.847 4.120 0.000 0.000 0.312 503 V C -2.827 173.387 176.094 0.200 0.000 1.061 503 V CA -3.266 59.171 62.300 0.228 0.000 0.931 503 V CB 1.939 33.869 31.823 0.179 0.000 1.010 503 V HN 0.524 nan 8.190 nan 0.000 0.433 504 P HA 0.180 nan 4.420 nan 0.000 0.264 504 P C 0.481 177.700 177.300 -0.136 0.000 1.193 504 P CA 0.116 63.015 63.100 -0.335 0.000 0.763 504 P CB 0.626 32.133 31.700 -0.322 0.000 0.810 505 R N 2.145 122.554 120.500 -0.151 0.000 2.170 505 R HA -0.135 4.205 4.340 0.000 0.000 0.242 505 R C 2.225 178.496 176.300 -0.049 0.000 1.145 505 R CA 2.007 58.058 56.100 -0.082 0.000 0.984 505 R CB -0.719 29.535 30.300 -0.076 0.000 0.869 505 R HN 0.618 nan 8.270 nan 0.000 0.455 506 S N 0.368 116.032 115.700 -0.061 0.000 2.465 506 S HA -0.136 4.334 4.470 0.000 0.000 0.241 506 S C 1.852 176.465 174.600 0.021 0.000 1.000 506 S CA 1.413 59.597 58.200 -0.027 0.000 0.964 506 S CB -0.179 62.996 63.200 -0.042 0.000 0.763 506 S HN 0.388 nan 8.310 nan 0.000 0.512 507 S N 0.909 116.645 115.700 0.060 0.000 2.548 507 S HA 0.299 4.769 4.470 0.000 0.000 0.215 507 S C 1.547 176.323 174.600 0.293 0.000 0.976 507 S CA -0.181 58.108 58.200 0.149 0.000 0.908 507 S CB -0.648 62.665 63.200 0.189 0.000 0.781 507 S HN 0.476 nan 8.310 nan 0.000 0.519 508 L N 1.258 122.592 121.223 0.186 0.000 2.127 508 L HA 0.007 4.347 4.340 0.000 0.000 0.211 508 L C -0.782 176.186 176.870 0.164 0.000 1.089 508 L CA 1.045 55.987 54.840 0.170 0.000 0.757 508 L CB -1.573 40.465 42.059 -0.035 0.000 0.899 508 L HN 0.263 nan 8.230 nan 0.000 0.434 509 P HA -0.133 nan 4.420 nan 0.000 0.221 509 P C 1.252 178.502 177.300 -0.085 0.000 1.145 509 P CA 1.431 64.527 63.100 -0.006 0.000 0.795 509 P CB -0.117 31.597 31.700 0.024 0.000 0.775 510 G N -2.357 106.443 108.800 0.001 0.000 3.233 510 G HA2 0.047 4.007 3.960 0.000 0.000 0.227 510 G HA3 0.047 4.007 3.960 0.000 0.000 0.227 510 G C -0.191 174.552 174.900 -0.261 0.000 1.175 510 G CA -0.129 44.949 45.100 -0.035 0.000 0.781 510 G HN 0.140 nan 8.290 nan 0.000 0.542 511 F N 0.845 120.544 119.950 -0.418 0.000 2.391 511 F HA 0.583 5.110 4.527 0.000 0.000 0.359 511 F C -0.281 175.152 175.800 -0.611 0.000 1.122 511 F CA -0.873 56.889 58.000 -0.397 0.000 1.120 511 F CB 1.017 39.902 39.000 -0.192 0.000 1.142 511 F HN -0.003 nan 8.300 nan 0.000 0.483 512 Y N 1.754 122.008 120.300 -0.077 0.000 2.602 512 Y HA 0.761 5.311 4.550 0.000 0.000 0.342 512 Y C -0.389 175.473 175.900 -0.063 0.000 1.029 512 Y CA -1.491 56.595 58.100 -0.023 0.000 1.080 512 Y CB 1.871 40.301 38.460 -0.049 0.000 1.284 512 Y HN 0.447 nan 8.280 nan 0.000 0.485 513 R N -0.589 120.027 120.500 0.193 0.000 2.808 513 R HA 0.906 5.246 4.340 0.000 0.000 0.272 513 R C -1.368 174.999 176.300 0.111 0.000 0.995 513 R CA -0.916 55.262 56.100 0.131 0.000 0.917 513 R CB 2.217 32.635 30.300 0.197 0.000 1.217 513 R HN 0.623 nan 8.270 nan 0.000 0.471 514 T N -0.945 113.657 114.554 0.080 0.000 2.843 514 T HA 0.257 4.607 4.350 0.000 0.000 0.302 514 T C 0.209 174.940 174.700 0.051 0.000 1.232 514 T CA -0.270 61.867 62.100 0.062 0.000 1.009 514 T CB 1.687 70.586 68.868 0.051 0.000 1.254 514 T HN 0.731 nan 8.240 nan 0.000 0.504 515 S N 1.720 117.445 115.700 0.042 0.000 2.503 515 S HA 0.318 4.788 4.470 0.000 0.000 0.217 515 S C 0.801 175.414 174.600 0.022 0.000 0.999 515 S CA -0.286 57.934 58.200 0.033 0.000 0.914 515 S CB -0.453 62.766 63.200 0.030 0.000 0.782 515 S HN 0.603 nan 8.310 nan 0.000 0.520 516 L N 3.186 124.423 121.223 0.023 0.000 2.455 516 L HA 0.201 4.541 4.340 0.000 0.000 0.272 516 L C 0.293 177.160 176.870 -0.005 0.000 1.174 516 L CA -0.300 54.549 54.840 0.015 0.000 0.869 516 L CB -0.010 42.066 42.059 0.029 0.000 1.130 516 L HN 0.079 nan 8.230 nan 0.000 0.474 517 T N 4.369 118.910 114.554 -0.023 0.000 2.934 517 T HA 0.160 4.510 4.350 0.000 0.000 0.306 517 T C 0.478 175.104 174.700 -0.122 0.000 1.042 517 T CA -0.150 61.914 62.100 -0.059 0.000 1.145 517 T CB 0.311 69.143 68.868 -0.059 0.000 0.982 517 T HN 0.280 nan 8.240 nan 0.000 0.544 518 L N 1.686 122.796 121.223 -0.189 0.000 2.469 518 L HA 0.520 4.860 4.340 0.000 0.000 0.253 518 L C 1.361 177.821 176.870 -0.683 0.000 1.143 518 L CA -0.839 53.757 54.840 -0.407 0.000 0.804 518 L CB 0.107 41.986 42.059 -0.299 0.000 1.214 518 L HN 0.897 nan 8.230 nan 0.000 0.476 519 A N 0.226 122.128 122.820 -1.531 0.000 2.860 519 A HA -0.071 4.249 4.320 0.000 0.000 0.267 519 A C 0.184 177.231 177.584 -0.896 0.000 1.421 519 A CA 0.912 51.956 52.037 -1.656 0.000 0.831 519 A CB -2.081 16.493 19.000 -0.710 0.000 1.041 519 A HN 0.978 nan 8.150 nan 0.000 0.623 520 A N -1.605 120.868 122.820 -0.579 0.000 2.386 520 A HA 0.819 5.139 4.320 0.000 0.000 0.311 520 A C -1.239 176.466 177.584 0.203 0.000 1.068 520 A CA -1.289 50.692 52.037 -0.093 0.000 0.743 520 A CB 0.992 19.938 19.000 -0.090 0.000 1.258 520 A HN 0.036 nan 8.150 nan 0.000 0.429 521 P HA -0.136 nan 4.420 nan 0.000 0.219 521 P C 0.550 177.945 177.300 0.159 0.000 1.146 521 P CA 1.368 64.596 63.100 0.214 0.000 0.808 521 P CB 0.285 32.062 31.700 0.128 0.000 0.779 522 E N -1.134 119.133 120.200 0.112 0.000 2.511 522 E HA 0.068 4.418 4.350 0.000 0.000 0.196 522 E C 1.568 178.226 176.600 0.096 0.000 1.066 522 E CA 0.710 57.158 56.400 0.079 0.000 0.871 522 E CB -0.563 29.164 29.700 0.046 0.000 0.863 522 E HN 0.231 nan 8.360 nan 0.000 0.520 523 A N -0.135 122.786 122.820 0.168 0.000 2.456 523 A HA 0.540 4.860 4.320 0.000 0.000 0.237 523 A C 1.955 179.725 177.584 0.310 0.000 1.217 523 A CA 0.427 52.584 52.037 0.200 0.000 0.962 523 A CB 0.174 19.268 19.000 0.157 0.000 1.079 523 A HN 0.210 nan 8.150 nan 0.000 0.536 524 A N 0.105 123.120 122.820 0.325 0.000 1.969 524 A HA 0.170 4.490 4.320 0.000 0.000 0.218 524 A C 2.184 179.746 177.584 -0.036 0.000 1.169 524 A CA 1.908 53.995 52.037 0.084 0.000 0.635 524 A CB -0.951 18.048 19.000 -0.001 0.000 0.810 524 A HN 0.687 nan 8.150 nan 0.000 0.445 525 G N -0.459 108.346 108.800 0.009 0.000 2.394 525 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 525 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 525 G C 1.461 176.338 174.900 -0.039 0.000 1.176 525 G CA 1.193 46.277 45.100 -0.026 0.000 0.786 525 G HN 0.543 nan 8.290 nan 0.000 0.533 526 E N 0.313 120.509 120.200 -0.006 0.000 2.106 526 E HA -0.071 4.279 4.350 0.000 0.000 0.192 526 E C 2.553 179.120 176.600 -0.056 0.000 0.984 526 E CA 0.839 57.228 56.400 -0.019 0.000 0.806 526 E CB -0.336 29.372 29.700 0.014 0.000 0.750 526 E HN 0.196 nan 8.360 nan 0.000 0.458 527 V N 0.814 120.705 119.914 -0.039 0.000 2.427 527 V HA -0.186 3.934 4.120 0.000 0.000 0.248 527 V C 1.993 177.953 176.094 -0.224 0.000 1.051 527 V CA 2.060 64.302 62.300 -0.096 0.000 1.048 527 V CB -0.476 31.337 31.823 -0.017 0.000 0.666 527 V HN 0.286 nan 8.190 nan 0.000 0.456 528 E N -0.252 119.821 120.200 -0.212 0.000 2.208 528 E HA -0.182 4.168 4.350 0.000 0.000 0.193 528 E C 2.388 178.847 176.600 -0.236 0.000 0.988 528 E CA 0.633 56.881 56.400 -0.253 0.000 0.828 528 E CB -0.093 29.495 29.700 -0.186 0.000 0.763 528 E HN 0.456 nan 8.360 nan 0.000 0.478 529 R N 0.757 121.148 120.500 -0.181 0.000 2.073 529 R HA -0.092 4.248 4.340 0.000 0.000 0.229 529 R C 2.200 178.363 176.300 -0.229 0.000 1.120 529 R CA 0.841 56.846 56.100 -0.159 0.000 0.967 529 R CB -0.065 30.174 30.300 -0.102 0.000 0.862 529 R HN 0.135 nan 8.270 nan 0.000 0.436 530 L N 1.044 122.089 121.223 -0.296 0.000 2.005 530 L HA -0.139 4.201 4.340 0.000 0.000 0.207 530 L C 2.470 178.825 176.870 -0.858 0.000 1.072 530 L CA 1.368 55.916 54.840 -0.486 0.000 0.744 530 L CB -0.437 41.366 42.059 -0.427 0.000 0.895 530 L HN 0.350 nan 8.230 nan 0.000 0.433 531 I N -2.836 117.272 120.570 -0.771 0.000 3.111 531 I HA 0.164 4.334 4.170 0.000 0.000 0.272 531 I C 1.377 177.187 176.117 -0.513 0.000 1.268 531 I CA 0.778 61.622 61.300 -0.761 0.000 1.467 531 I CB -0.605 36.984 38.000 -0.684 0.000 1.087 531 I HN 0.355 nan 8.210 nan 0.000 0.467 532 G N 2.314 110.879 108.800 -0.393 0.000 2.143 532 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 532 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 532 G C 0.068 174.919 174.900 -0.081 0.000 0.991 532 G CA 0.645 45.633 45.100 -0.188 0.000 0.689 532 G HN 1.111 nan 8.290 nan 0.000 0.522 533 H N -3.537 115.461 119.070 -0.120 0.000 3.037 533 H HA 0.663 5.219 4.556 0.000 0.000 0.336 533 H C -3.395 171.862 175.328 -0.118 0.000 1.323 533 H CA -1.842 54.147 56.048 -0.100 0.000 1.159 533 H CB 0.152 29.864 29.762 -0.082 0.000 1.882 533 H HN 0.071 nan 8.280 nan 0.000 0.535 534 P HA 0.092 nan 4.420 nan 0.000 0.268 534 P C 0.174 177.522 177.300 0.080 0.000 1.204 534 P CA -0.268 62.847 63.100 0.025 0.000 0.768 534 P CB 0.594 32.294 31.700 0.001 0.000 0.842 535 L N 4.757 125.921 121.223 -0.099 0.000 2.503 535 L HA 0.065 4.405 4.340 0.000 0.000 0.287 535 L C -1.283 175.537 176.870 -0.083 0.000 1.252 535 L CA -1.073 53.675 54.840 -0.153 0.000 0.835 535 L CB -0.531 41.286 42.059 -0.405 0.000 1.099 535 L HN 0.345 nan 8.230 nan 0.000 0.516 536 P HA 0.181 nan 4.420 nan 0.000 0.277 536 P C -0.753 176.556 177.300 0.016 0.000 1.271 536 P CA -0.631 62.424 63.100 -0.075 0.000 0.795 536 P CB 0.708 32.405 31.700 -0.006 0.000 1.101 537 L N 0.523 121.731 121.223 -0.024 0.000 2.467 537 L HA 0.126 4.466 4.340 0.000 0.000 0.270 537 L C 1.775 178.666 176.870 0.035 0.000 1.205 537 L CA -0.097 54.750 54.840 0.012 0.000 0.828 537 L CB -0.101 41.896 42.059 -0.102 0.000 1.101 537 L HN 0.400 nan 8.230 nan 0.000 0.479 538 R N 1.591 122.128 120.500 0.062 0.000 2.444 538 R HA 0.397 4.737 4.340 0.000 0.000 0.111 538 R C 0.479 176.775 176.300 -0.007 0.000 1.456 538 R CA -0.286 55.820 56.100 0.011 0.000 1.242 538 R CB -0.533 29.731 30.300 -0.059 0.000 1.059 538 R HN 0.425 nan 8.270 nan 0.000 0.422 539 L N 3.556 124.780 121.223 0.001 0.000 2.922 539 L HA 0.152 4.492 4.340 0.000 0.000 0.244 539 L C -0.464 176.384 176.870 -0.037 0.000 1.324 539 L CA 0.072 54.904 54.840 -0.014 0.000 1.172 539 L CB -0.673 41.388 42.059 0.003 0.000 1.545 539 L HN 0.372 nan 8.230 nan 0.000 0.438 540 D N -0.832 119.513 120.400 -0.090 0.000 2.615 540 D HA 0.697 5.337 4.640 0.000 0.000 0.267 540 D C -1.049 175.047 176.300 -0.341 0.000 1.236 540 D CA -0.637 53.261 54.000 -0.170 0.000 0.839 540 D CB 2.356 43.164 40.800 0.014 0.000 1.380 540 D HN -0.044 nan 8.370 nan 0.000 0.433 541 A N -0.222 122.297 122.820 -0.503 0.000 2.566 541 A HA 0.736 5.056 4.320 0.000 0.000 0.292 541 A C -1.744 175.636 177.584 -0.340 0.000 1.112 541 A CA -0.716 50.975 52.037 -0.576 0.000 0.707 541 A CB 1.884 20.216 19.000 -1.114 0.000 1.302 541 A HN 0.495 nan 8.150 nan 0.000 0.409 542 I N -0.044 120.367 120.570 -0.265 0.000 2.619 542 I HA 0.670 4.840 4.170 0.000 0.000 0.292 542 I C -0.759 175.268 176.117 -0.148 0.000 1.100 542 I CA 0.260 61.477 61.300 -0.138 0.000 1.043 542 I CB 2.486 40.463 38.000 -0.038 0.000 1.239 542 I HN 0.562 nan 8.210 nan 0.000 0.420 543 T N 5.535 120.023 114.554 -0.110 0.000 2.841 543 T HA 0.881 5.231 4.350 0.000 0.000 0.285 543 T C -0.368 174.337 174.700 0.009 0.000 0.991 543 T CA -0.574 61.489 62.100 -0.062 0.000 0.966 543 T CB 1.354 70.184 68.868 -0.062 0.000 0.962 543 T HN 0.939 nan 8.240 nan 0.000 0.438 544 G N 3.105 111.911 108.800 0.010 0.000 2.623 544 G HA2 0.630 4.590 3.960 0.000 0.000 0.290 544 G HA3 0.630 4.590 3.960 0.000 0.000 0.290 544 G C -3.399 171.507 174.900 0.010 0.000 1.437 544 G CA -1.348 43.762 45.100 0.018 0.000 0.798 544 G HN 0.355 nan 8.290 nan 0.000 0.488 545 P HA 0.079 nan 4.420 nan 0.000 0.261 545 P C 0.674 177.966 177.300 -0.014 0.000 1.183 545 P CA 0.180 63.284 63.100 0.006 0.000 0.761 545 P CB 0.993 32.695 31.700 0.003 0.000 0.785 546 E N 2.908 123.109 120.200 0.000 0.000 2.265 546 E HA -0.169 4.181 4.350 0.000 0.000 0.196 546 E C 0.357 176.937 176.600 -0.034 0.000 0.996 546 E CA 0.948 57.342 56.400 -0.010 0.000 0.832 546 E CB 0.455 30.171 29.700 0.025 0.000 0.756 546 E HN 0.670 nan 8.360 nan 0.000 0.491 547 E N -0.657 119.529 120.200 -0.024 0.000 2.439 547 E HA 0.122 4.472 4.350 0.000 0.000 0.279 547 E C -1.080 175.509 176.600 -0.019 0.000 1.077 547 E CA -0.985 55.397 56.400 -0.029 0.000 0.849 547 E CB 0.261 29.948 29.700 -0.022 0.000 1.408 547 E HN -0.099 nan 8.360 nan 0.000 0.457 548 E N 0.459 120.648 120.200 -0.019 0.000 2.493 548 E HA 0.240 4.590 4.350 0.000 0.000 0.255 548 E C 0.959 177.556 176.600 -0.005 0.000 0.999 548 E CA 1.566 57.959 56.400 -0.011 0.000 0.934 548 E CB 0.007 29.700 29.700 -0.011 0.000 0.940 548 E HN 0.990 nan 8.360 nan 0.000 0.473 549 G N 2.818 111.617 108.800 -0.000 0.000 2.196 549 G HA2 -0.266 3.694 3.960 0.000 0.000 0.268 549 G HA3 -0.266 3.694 3.960 0.000 0.000 0.268 549 G C 0.613 175.516 174.900 0.005 0.000 0.975 549 G CA 0.377 45.479 45.100 0.003 0.000 0.648 549 G HN 0.985 nan 8.290 nan 0.000 0.538 550 G N -0.782 108.021 108.800 0.005 0.000 2.588 550 G HA2 0.594 4.554 3.960 0.000 0.000 0.281 550 G HA3 0.594 4.554 3.960 0.000 0.000 0.281 550 G C 0.336 175.248 174.900 0.020 0.000 1.236 550 G CA -0.552 44.554 45.100 0.010 0.000 0.969 550 G HN 0.558 nan 8.290 nan 0.000 0.504 551 R N -1.253 119.264 120.500 0.029 0.000 2.637 551 R HA 0.328 4.668 4.340 0.000 0.000 0.269 551 R C 0.096 176.425 176.300 0.048 0.000 1.089 551 R CA -0.500 55.624 56.100 0.041 0.000 1.177 551 R CB 0.627 30.957 30.300 0.050 0.000 1.091 551 R HN 0.277 nan 8.270 nan 0.000 0.540 552 L N 1.814 123.072 121.223 0.059 0.000 2.397 552 L HA 0.195 4.535 4.340 0.000 0.000 0.271 552 L C 0.518 177.428 176.870 0.068 0.000 1.148 552 L CA 0.047 54.924 54.840 0.062 0.000 0.825 552 L CB 0.553 42.659 42.059 0.079 0.000 1.117 552 L HN 0.720 nan 8.230 nan 0.000 0.456 553 E N 1.053 121.283 120.200 0.050 0.000 2.312 553 E HA 0.600 4.950 4.350 0.000 0.000 0.267 553 E C -1.411 175.191 176.600 0.003 0.000 0.894 553 E CA -0.872 55.556 56.400 0.046 0.000 0.773 553 E CB 2.082 31.821 29.700 0.066 0.000 1.241 553 E HN 0.374 nan 8.360 nan 0.000 0.432 554 T N 2.378 116.915 114.554 -0.028 0.000 2.829 554 T HA 0.472 4.822 4.350 0.000 0.000 0.280 554 T C -0.194 174.364 174.700 -0.237 0.000 0.999 554 T CA -0.594 61.444 62.100 -0.103 0.000 0.983 554 T CB 0.539 69.376 68.868 -0.051 0.000 0.968 554 T HN 0.377 nan 8.240 nan 0.000 0.446 555 I N 3.793 124.162 120.570 -0.334 0.000 2.355 555 I HA 0.368 4.538 4.170 0.000 0.000 0.288 555 I C -0.497 175.373 176.117 -0.412 0.000 0.999 555 I CA -0.813 60.158 61.300 -0.549 0.000 1.163 555 I CB 1.233 38.874 38.000 -0.598 0.000 1.316 555 I HN 0.345 nan 8.210 nan 0.000 0.454 556 L N 5.977 126.967 121.223 -0.388 0.000 2.257 556 L HA 0.462 4.802 4.340 0.000 0.000 0.290 556 L C 1.010 177.659 176.870 -0.369 0.000 1.044 556 L CA -0.628 54.015 54.840 -0.327 0.000 0.810 556 L CB 1.072 43.020 42.059 -0.186 0.000 1.193 556 L HN 0.682 nan 8.230 nan 0.000 0.425 557 G N 1.726 110.352 108.800 -0.290 0.000 2.287 557 G HA2 -0.108 3.852 3.960 0.000 0.000 0.235 557 G HA3 -0.108 3.852 3.960 0.000 0.000 0.235 557 G C 0.453 175.267 174.900 -0.143 0.000 1.258 557 G CA -0.121 44.856 45.100 -0.206 0.000 0.884 557 G HN 0.846 nan 8.290 nan 0.000 0.518 558 W N 2.128 123.423 121.300 -0.008 0.000 2.304 558 W HA -0.088 4.572 4.660 0.000 0.000 0.315 558 W C -0.034 176.468 176.519 -0.029 0.000 1.233 558 W CA 1.536 58.880 57.345 -0.002 0.000 1.261 558 W CB -0.899 28.570 29.460 0.015 0.000 1.150 558 W HN 0.517 nan 8.180 nan 0.000 0.494 559 P HA -0.224 nan 4.420 nan 0.000 0.216 559 P C 1.670 179.001 177.300 0.053 0.000 1.150 559 P CA 1.447 64.605 63.100 0.097 0.000 0.843 559 P CB -0.278 31.453 31.700 0.051 0.000 0.787 560 L N -0.478 120.753 121.223 0.014 0.000 2.095 560 L HA 0.078 4.418 4.340 0.000 0.000 0.204 560 L C 2.193 179.050 176.870 -0.022 0.000 1.080 560 L CA 1.833 56.661 54.840 -0.019 0.000 0.759 560 L CB -1.631 40.377 42.059 -0.086 0.000 0.914 560 L HN -0.134 nan 8.230 nan 0.000 0.439 561 A N -0.721 122.073 122.820 -0.043 0.000 1.972 561 A HA -0.202 4.118 4.320 0.000 0.000 0.219 561 A C 2.060 179.587 177.584 -0.095 0.000 1.169 561 A CA 1.706 53.673 52.037 -0.116 0.000 0.635 561 A CB -0.627 18.273 19.000 -0.165 0.000 0.810 561 A HN 0.635 nan 8.150 nan 0.000 0.446 562 E N -0.925 119.288 120.200 0.021 0.000 2.511 562 E HA -0.026 4.324 4.350 0.000 0.000 0.196 562 E C 1.061 177.656 176.600 -0.007 0.000 1.066 562 E CA 0.005 56.410 56.400 0.010 0.000 0.871 562 E CB 0.106 29.838 29.700 0.053 0.000 0.863 562 E HN 0.278 nan 8.360 nan 0.000 0.520 563 R N 0.616 121.114 120.500 -0.003 0.000 2.397 563 R HA 0.069 4.409 4.340 0.000 0.000 0.241 563 R C 0.841 177.162 176.300 0.036 0.000 0.914 563 R CA 0.247 56.361 56.100 0.024 0.000 1.071 563 R CB 0.184 30.507 30.300 0.039 0.000 1.116 563 R HN 0.162 nan 8.270 nan 0.000 0.524 564 T N -1.941 112.595 114.554 -0.029 0.000 2.754 564 T HA 0.405 4.755 4.350 0.000 0.000 0.286 564 T C 0.410 175.040 174.700 -0.116 0.000 0.997 564 T CA -0.423 61.653 62.100 -0.040 0.000 0.982 564 T CB 1.582 70.374 68.868 -0.126 0.000 1.027 564 T HN -0.192 nan 8.240 nan 0.000 0.529 565 V N 1.307 121.124 119.914 -0.161 0.000 2.482 565 V HA 0.466 4.586 4.120 0.000 0.000 0.295 565 V C -0.483 175.534 176.094 -0.127 0.000 1.026 565 V CA -0.869 61.237 62.300 -0.323 0.000 0.856 565 V CB 1.725 33.034 31.823 -0.858 0.000 1.001 565 V HN 0.896 nan 8.190 nan 0.000 0.424 566 V N 6.586 126.431 119.914 -0.116 0.000 2.435 566 V HA 0.618 4.738 4.120 0.000 0.000 0.290 566 V C -0.111 175.963 176.094 -0.033 0.000 1.030 566 V CA -0.490 61.802 62.300 -0.014 0.000 0.881 566 V CB 1.649 33.438 31.823 -0.057 0.000 0.983 566 V HN 0.815 nan 8.190 nan 0.000 0.445 567 I N 2.594 123.204 120.570 0.067 0.000 2.785 567 I HA 0.747 4.917 4.170 0.000 0.000 0.302 567 I C -2.811 173.254 176.117 -0.086 0.000 1.069 567 I CA -2.930 58.339 61.300 -0.052 0.000 1.045 567 I CB 2.336 40.386 38.000 0.082 0.000 1.236 567 I HN 0.330 nan 8.210 nan 0.000 0.429 568 P HA 0.030 nan 4.420 nan 0.000 0.270 568 P C -0.652 176.588 177.300 -0.100 0.000 1.227 568 P CA -0.028 62.823 63.100 -0.415 0.000 0.788 568 P CB 0.588 31.578 31.700 -1.183 0.000 0.926 569 S N 0.191 115.991 115.700 0.166 0.000 2.638 569 S HA 0.576 5.047 4.470 0.000 0.000 0.298 569 S C 0.986 175.877 174.600 0.485 0.000 1.111 569 S CA -0.181 58.269 58.200 0.416 0.000 1.027 569 S CB 0.804 64.274 63.200 0.451 0.000 1.064 569 S HN 0.364 nan 8.310 nan 0.000 0.525 570 A N 3.130 126.236 122.820 0.477 0.000 2.167 570 A HA 0.327 4.647 4.320 0.000 0.000 0.214 570 A C 0.693 178.424 177.584 0.246 0.000 1.151 570 A CA 0.200 52.455 52.037 0.364 0.000 0.735 570 A CB -0.609 18.522 19.000 0.218 0.000 0.802 570 A HN 0.789 nan 8.150 nan 0.000 0.467 571 I N 2.087 122.795 120.570 0.229 0.000 2.436 571 I HA 0.171 4.341 4.170 0.000 0.000 0.289 571 I C -2.404 173.829 176.117 0.193 0.000 1.083 571 I CA -1.683 59.712 61.300 0.158 0.000 1.372 571 I CB 0.756 38.810 38.000 0.089 0.000 1.408 571 I HN 0.068 nan 8.210 nan 0.000 0.516 572 P HA 0.239 nan 4.420 nan 0.000 0.286 572 P C -0.338 177.112 177.300 0.250 0.000 1.261 572 P CA -0.473 62.740 63.100 0.190 0.000 0.821 572 P CB 0.955 32.744 31.700 0.148 0.000 1.013 573 T N -1.777 112.906 114.554 0.214 0.000 2.899 573 T HA 0.317 4.667 4.350 0.000 0.000 0.284 573 T C -0.254 174.545 174.700 0.165 0.000 1.004 573 T CA -0.648 61.572 62.100 0.200 0.000 1.043 573 T CB 0.583 69.446 68.868 -0.009 0.000 1.013 573 T HN 0.218 nan 8.240 nan 0.000 0.518 574 D N 2.141 122.645 120.400 0.174 0.000 2.329 574 D HA 0.301 4.941 4.640 0.000 0.000 0.232 574 D C -1.295 175.049 176.300 0.073 0.000 1.088 574 D CA -2.421 51.653 54.000 0.123 0.000 0.835 574 D CB 1.891 42.774 40.800 0.138 0.000 1.078 574 D HN 0.284 nan 8.370 nan 0.000 0.495 575 P HA -0.028 nan 4.420 nan 0.000 0.222 575 P C 0.705 178.027 177.300 0.036 0.000 1.153 575 P CA 0.521 63.648 63.100 0.045 0.000 0.798 575 P CB 0.616 32.345 31.700 0.049 0.000 0.796 576 R N -0.913 119.611 120.500 0.040 0.000 2.359 576 R HA 0.176 4.516 4.340 0.000 0.000 0.231 576 R C 0.576 176.895 176.300 0.032 0.000 0.913 576 R CA 0.011 56.130 56.100 0.032 0.000 1.075 576 R CB -0.131 30.187 30.300 0.030 0.000 1.087 576 R HN 0.016 nan 8.270 nan 0.000 0.515 577 N N 0.426 119.150 118.700 0.041 0.000 2.620 577 N HA 0.031 4.771 4.740 0.000 0.000 0.277 577 N C -1.282 174.258 175.510 0.050 0.000 1.726 577 N CA -0.081 52.995 53.050 0.043 0.000 0.840 577 N CB 0.761 39.279 38.487 0.052 0.000 1.379 577 N HN -0.204 nan 8.380 nan 0.000 0.506 578 V N 0.299 120.228 119.914 0.024 0.000 2.585 578 V HA 0.446 4.566 4.120 0.000 0.000 0.296 578 V C 1.660 177.752 176.094 -0.004 0.000 1.035 578 V CA 1.060 63.360 62.300 -0.000 0.000 1.084 578 V CB 0.793 32.607 31.823 -0.016 0.000 0.953 578 V HN 0.639 nan 8.190 nan 0.000 0.483 579 G N 3.389 112.179 108.800 -0.017 0.000 2.213 579 G HA2 -0.141 3.819 3.960 0.000 0.000 0.236 579 G HA3 -0.141 3.819 3.960 0.000 0.000 0.236 579 G C 0.571 175.486 174.900 0.024 0.000 0.991 579 G CA -0.115 44.974 45.100 -0.018 0.000 0.629 579 G HN 1.347 nan 8.290 nan 0.000 0.517 580 G N -0.040 108.803 108.800 0.071 0.000 2.572 580 G HA2 0.490 4.450 3.960 0.000 0.000 0.261 580 G HA3 0.490 4.450 3.960 0.000 0.000 0.261 580 G C -0.488 174.513 174.900 0.168 0.000 1.197 580 G CA 0.248 45.403 45.100 0.091 0.000 0.870 580 G HN 0.241 nan 8.290 nan 0.000 0.548 581 D N -0.769 119.672 120.400 0.068 0.000 2.304 581 D HA 0.266 4.906 4.640 0.000 0.000 0.247 581 D C 0.372 176.559 176.300 -0.189 0.000 1.089 581 D CA -0.466 53.540 54.000 0.010 0.000 0.910 581 D CB 1.639 42.421 40.800 -0.029 0.000 1.199 581 D HN 0.230 nan 8.370 nan 0.000 0.426 582 L N 2.281 123.202 121.223 -0.504 0.000 2.562 582 L HA 0.084 4.424 4.340 0.000 0.000 0.271 582 L C -0.228 176.411 176.870 -0.386 0.000 1.167 582 L CA -0.041 54.282 54.840 -0.862 0.000 0.917 582 L CB -0.108 41.363 42.059 -0.980 0.000 1.187 582 L HN 0.246 nan 8.230 nan 0.000 0.482 583 D N 7.821 128.045 120.400 -0.294 0.000 2.339 583 D HA 0.170 4.810 4.640 0.000 0.000 0.256 583 D C -1.544 174.670 176.300 -0.145 0.000 1.214 583 D CA -1.899 52.004 54.000 -0.162 0.000 0.877 583 D CB 1.284 42.020 40.800 -0.106 0.000 1.111 583 D HN 0.419 nan 8.370 nan 0.000 0.478 584 P HA -0.215 nan 4.420 nan 0.000 0.217 584 P C 1.067 178.328 177.300 -0.065 0.000 1.148 584 P CA 1.070 64.118 63.100 -0.087 0.000 0.828 584 P CB 0.021 31.684 31.700 -0.061 0.000 0.783 585 S N -0.298 115.368 115.700 -0.056 0.000 2.481 585 S HA -0.050 4.420 4.470 0.000 0.000 0.231 585 S C 1.871 176.450 174.600 -0.034 0.000 0.996 585 S CA 0.934 59.112 58.200 -0.038 0.000 0.942 585 S CB -1.274 61.909 63.200 -0.029 0.000 0.768 585 S HN 0.288 nan 8.310 nan 0.000 0.520 586 S N 0.799 116.470 115.700 -0.049 0.000 2.650 586 S HA 0.329 4.799 4.470 0.000 0.000 0.219 586 S C 0.371 174.957 174.600 -0.023 0.000 0.960 586 S CA -0.611 57.569 58.200 -0.032 0.000 0.925 586 S CB -0.787 62.387 63.200 -0.044 0.000 0.775 586 S HN 0.571 nan 8.310 nan 0.000 0.525 587 I N 2.926 123.476 120.570 -0.033 0.000 2.297 587 I HA 0.342 4.512 4.170 0.000 0.000 0.291 587 I C -2.562 173.553 176.117 -0.003 0.000 1.033 587 I CA -2.629 58.660 61.300 -0.018 0.000 1.253 587 I CB 0.938 38.915 38.000 -0.038 0.000 1.396 587 I HN -0.070 nan 8.210 nan 0.000 0.476 588 P HA -0.015 nan 4.420 nan 0.000 0.260 588 P C 0.193 177.492 177.300 -0.002 0.000 1.185 588 P CA 0.078 63.184 63.100 0.009 0.000 0.763 588 P CB 0.486 32.198 31.700 0.020 0.000 0.776 589 D N 2.714 123.108 120.400 -0.009 0.000 2.228 589 D HA -0.172 4.468 4.640 0.000 0.000 0.203 589 D C 1.303 177.590 176.300 -0.022 0.000 0.988 589 D CA 1.381 55.373 54.000 -0.014 0.000 0.864 589 D CB 0.106 40.899 40.800 -0.013 0.000 0.928 589 D HN 0.481 nan 8.370 nan 0.000 0.469 590 K N 0.163 120.548 120.400 -0.024 0.000 2.296 590 K HA -0.065 4.255 4.320 0.000 0.000 0.200 590 K C 1.913 178.478 176.600 -0.059 0.000 1.048 590 K CA 0.416 56.681 56.287 -0.037 0.000 0.966 590 K CB 0.207 32.686 32.500 -0.035 0.000 0.754 590 K HN 0.180 nan 8.250 nan 0.000 0.466 591 E N 1.003 121.178 120.200 -0.042 0.000 2.122 591 E HA -0.184 4.166 4.350 0.000 0.000 0.190 591 E C 2.046 178.597 176.600 -0.082 0.000 0.977 591 E CA 0.503 56.868 56.400 -0.059 0.000 0.820 591 E CB 0.225 29.941 29.700 0.026 0.000 0.770 591 E HN 0.046 nan 8.360 nan 0.000 0.462 592 Q N 0.656 120.434 119.800 -0.037 0.000 2.234 592 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 592 Q C 1.688 177.654 176.000 -0.057 0.000 0.980 592 Q CA 1.840 57.626 55.803 -0.028 0.000 0.869 592 Q CB -0.328 28.403 28.738 -0.011 0.000 0.912 592 Q HN 0.346 nan 8.270 nan 0.000 0.436 593 A N 0.238 123.015 122.820 -0.072 0.000 2.016 593 A HA 0.036 4.356 4.320 0.000 0.000 0.217 593 A C 1.767 179.286 177.584 -0.108 0.000 1.162 593 A CA 1.038 53.035 52.037 -0.067 0.000 0.662 593 A CB -0.586 18.386 19.000 -0.048 0.000 0.812 593 A HN 0.608 nan 8.150 nan 0.000 0.450 594 I N -4.596 115.842 120.570 -0.220 0.000 3.928 594 I HA 0.287 4.457 4.170 0.000 0.000 0.335 594 I C 0.426 176.238 176.117 -0.507 0.000 1.325 594 I CA 0.306 61.368 61.300 -0.398 0.000 1.107 594 I CB 0.648 38.156 38.000 -0.819 0.000 1.014 594 I HN -0.022 nan 8.210 nan 0.000 0.400 595 S N 1.836 117.309 115.700 -0.379 0.000 2.562 595 S HA 0.553 5.023 4.470 0.000 0.000 0.246 595 S C 0.828 175.417 174.600 -0.019 0.000 1.056 595 S CA -0.368 57.519 58.200 -0.522 0.000 1.042 595 S CB 0.129 63.136 63.200 -0.322 0.000 0.822 595 S HN 0.554 nan 8.310 nan 0.000 0.465 596 A N 1.427 124.265 122.820 0.031 0.000 2.371 596 A HA 0.672 4.992 4.320 0.000 0.000 0.257 596 A C -0.146 177.545 177.584 0.179 0.000 1.089 596 A CA -0.237 51.860 52.037 0.100 0.000 0.794 596 A CB 0.245 19.270 19.000 0.042 0.000 1.029 596 A HN 0.512 nan 8.150 nan 0.000 0.488 597 L N 2.860 124.128 121.223 0.075 0.000 2.331 597 L HA 0.446 4.786 4.340 0.000 0.000 0.275 597 L C -1.705 175.032 176.870 -0.223 0.000 1.022 597 L CA -1.877 52.928 54.840 -0.058 0.000 0.812 597 L CB 1.281 43.283 42.059 -0.095 0.000 1.257 597 L HN 0.582 nan 8.230 nan 0.000 0.435 598 P HA 0.024 nan 4.420 nan 0.000 0.269 598 P C -1.118 175.790 177.300 -0.654 0.000 1.215 598 P CA -0.324 62.524 63.100 -0.419 0.000 0.780 598 P CB 0.671 32.122 31.700 -0.415 0.000 0.898 599 D N 1.204 121.370 120.400 -0.390 0.000 2.339 599 D HA 0.108 4.748 4.640 0.000 0.000 0.256 599 D C -0.653 175.492 176.300 -0.257 0.000 1.214 599 D CA 0.019 53.830 54.000 -0.315 0.000 0.877 599 D CB -0.149 40.565 40.800 -0.142 0.000 1.111 599 D HN 0.089 nan 8.370 nan 0.000 0.478 600 Y N 1.514 121.797 120.300 -0.028 0.000 2.301 600 Y HA 0.456 5.006 4.550 0.000 0.000 0.325 600 Y C 0.868 176.761 175.900 -0.012 0.000 1.203 600 Y CA -1.496 56.592 58.100 -0.019 0.000 1.255 600 Y CB 0.886 39.367 38.460 0.036 0.000 1.232 600 Y HN 0.396 nan 8.280 nan 0.000 0.501 601 A N 1.250 124.144 122.820 0.123 0.000 2.454 601 A HA 0.330 4.650 4.320 0.000 0.000 0.260 601 A C 0.729 178.430 177.584 0.194 0.000 1.106 601 A CA 0.072 52.161 52.037 0.088 0.000 0.780 601 A CB -0.247 18.740 19.000 -0.021 0.000 1.044 601 A HN 0.850 nan 8.150 nan 0.000 0.498 602 S N 1.067 116.863 115.700 0.161 0.000 2.597 602 S HA 0.340 4.810 4.470 0.000 0.000 0.224 602 S C 0.243 174.927 174.600 0.140 0.000 0.955 602 S CA -0.140 58.151 58.200 0.152 0.000 0.933 602 S CB -0.022 63.241 63.200 0.104 0.000 0.788 602 S HN 0.717 nan 8.310 nan 0.000 0.488 603 Q N 1.166 121.073 119.800 0.177 0.000 2.379 603 Q HA 0.563 4.903 4.340 0.000 0.000 0.278 603 Q C -3.145 172.964 176.000 0.180 0.000 1.068 603 Q CA -1.780 54.099 55.803 0.127 0.000 0.816 603 Q CB 1.961 30.752 28.738 0.087 0.000 1.387 603 Q HN 0.025 nan 8.270 nan 0.000 0.413 604 P HA 0.156 nan 4.420 nan 0.000 0.267 604 P C -0.252 177.123 177.300 0.125 0.000 1.200 604 P CA 0.084 63.200 63.100 0.027 0.000 0.772 604 P CB 0.591 32.258 31.700 -0.056 0.000 0.855 605 G N 0.000 108.906 108.800 0.177 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 45.190 45.100 0.150 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925