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 3b82_1_B DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPHEE 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 0.000 177.198 177.584 -0.643 0.000 1.274 399 A CA 0.000 51.842 52.037 -0.325 0.000 0.836 399 A CB 0.000 18.882 19.000 -0.196 0.000 0.831 400 F N 1.924 121.827 119.950 -0.080 0.000 2.817 400 F HA 0.271 4.798 4.527 0.000 0.000 0.319 400 F C 1.007 176.789 175.800 -0.030 0.000 1.136 400 F CA 0.083 58.017 58.000 -0.110 0.000 1.177 400 F CB 0.799 39.666 39.000 -0.222 0.000 1.088 400 F HN 0.498 nan 8.300 nan 0.000 0.520 401 L N -0.127 121.181 121.223 0.142 0.000 2.607 401 L HA 0.439 4.780 4.340 0.000 0.000 0.228 401 L C 1.362 178.401 176.870 0.282 0.000 1.123 401 L CA 0.462 55.462 54.840 0.266 0.000 0.890 401 L CB -0.475 41.694 42.059 0.183 0.000 1.103 401 L HN 0.350 nan 8.230 nan 0.000 0.468 402 G N 0.487 109.355 108.800 0.114 0.000 2.632 402 G HA2 -0.208 3.753 3.960 0.000 0.000 0.224 402 G HA3 -0.208 3.753 3.960 0.000 0.000 0.224 402 G C -0.987 173.930 174.900 0.028 0.000 1.341 402 G CA -0.646 44.477 45.100 0.039 0.000 0.880 402 G HN 0.142 nan 8.290 nan 0.000 0.566 403 D N 1.186 121.583 120.400 -0.005 0.000 2.163 403 D HA 0.695 5.336 4.640 0.000 0.000 0.248 403 D C 0.838 177.140 176.300 0.004 0.000 1.035 403 D CA 1.347 55.346 54.000 -0.002 0.000 0.872 403 D CB 1.152 41.941 40.800 -0.018 0.000 1.183 403 D HN 1.662 nan 8.370 nan 0.000 0.445 404 G N 0.098 108.910 108.800 0.021 0.000 2.332 404 G HA2 0.386 4.346 3.960 0.000 0.000 0.265 404 G HA3 0.386 4.346 3.960 0.000 0.000 0.265 404 G C -0.113 174.813 174.900 0.043 0.000 1.329 404 G CA -0.328 44.787 45.100 0.025 0.000 0.949 404 G HN 0.617 nan 8.290 nan 0.000 0.476 405 G N -0.906 107.924 108.800 0.050 0.000 2.621 405 G HA2 0.480 4.440 3.960 0.000 0.000 0.271 405 G HA3 0.480 4.440 3.960 0.000 0.000 0.271 405 G C -0.609 174.334 174.900 0.073 0.000 1.236 405 G CA -0.025 45.105 45.100 0.049 0.000 0.958 405 G HN 0.520 nan 8.290 nan 0.000 0.512 406 D N -0.255 120.177 120.400 0.053 0.000 2.450 406 D HA 0.163 4.804 4.640 0.000 0.000 0.247 406 D C 0.399 176.741 176.300 0.070 0.000 1.162 406 D CA 0.237 54.272 54.000 0.059 0.000 0.879 406 D CB 1.474 42.276 40.800 0.004 0.000 1.163 406 D HN -0.052 nan 8.370 nan 0.000 0.472 407 V N 2.654 122.652 119.914 0.140 0.000 2.498 407 V HA 0.366 4.486 4.120 0.000 0.000 0.279 407 V C 0.614 176.706 176.094 -0.003 0.000 1.048 407 V CA -0.121 62.228 62.300 0.083 0.000 0.967 407 V CB 1.173 33.042 31.823 0.075 0.000 0.988 407 V HN 0.712 nan 8.190 nan 0.000 0.473 408 S N 4.195 119.776 115.700 -0.198 0.000 2.607 408 S HA 0.800 5.270 4.470 0.000 0.000 0.273 408 S C -1.234 173.126 174.600 -0.400 0.000 1.148 408 S CA -0.795 57.264 58.200 -0.235 0.000 0.833 408 S CB 1.655 64.811 63.200 -0.073 0.000 1.130 408 S HN 0.241 nan 8.310 nan 0.000 0.470 409 F N 1.237 121.239 119.950 0.087 0.000 2.443 409 F HA 0.816 5.343 4.527 0.000 0.000 0.335 409 F C 0.749 176.585 175.800 0.061 0.000 1.104 409 F CA -0.273 57.768 58.000 0.067 0.000 1.013 409 F CB 2.104 41.140 39.000 0.059 0.000 1.136 409 F HN 0.786 nan 8.300 nan 0.000 0.470 410 S N 0.690 116.522 115.700 0.221 0.000 2.607 410 S HA 0.336 4.807 4.470 0.000 0.000 0.273 410 S C 0.511 175.188 174.600 0.130 0.000 1.148 410 S CA -0.492 57.795 58.200 0.145 0.000 0.833 410 S CB 1.616 64.874 63.200 0.097 0.000 1.130 410 S HN 0.617 nan 8.310 nan 0.000 0.470 411 T N 2.522 117.136 114.554 0.100 0.000 2.803 411 T HA -0.073 4.277 4.350 0.000 0.000 0.269 411 T C 1.545 176.292 174.700 0.079 0.000 1.052 411 T CA 1.439 63.589 62.100 0.082 0.000 1.136 411 T CB -0.271 68.635 68.868 0.064 0.000 0.864 411 T HN 0.611 nan 8.240 nan 0.000 0.467 412 R N 0.848 121.394 120.500 0.075 0.000 2.316 412 R HA 0.345 4.685 4.340 0.000 0.000 0.202 412 R C 1.204 177.553 176.300 0.081 0.000 1.029 412 R CA 0.320 56.461 56.100 0.069 0.000 1.018 412 R CB -0.054 30.280 30.300 0.058 0.000 0.888 412 R HN 0.406 nan 8.270 nan 0.000 0.471 413 G N 0.026 108.886 108.800 0.100 0.000 2.392 413 G HA2 -0.171 3.790 3.960 0.000 0.000 0.677 413 G HA3 -0.171 3.790 3.960 0.000 0.000 0.677 413 G C -0.785 174.187 174.900 0.119 0.000 1.334 413 G CA -1.051 44.121 45.100 0.119 0.000 0.961 413 G HN -0.006 nan 8.290 nan 0.000 0.616 414 T N 2.764 117.398 114.554 0.133 0.000 2.799 414 T HA 0.386 4.737 4.350 0.000 0.000 0.296 414 T C 0.486 175.222 174.700 0.060 0.000 0.947 414 T CA -0.017 62.113 62.100 0.049 0.000 1.141 414 T CB 0.897 69.781 68.868 0.025 0.000 0.891 414 T HN 0.526 nan 8.240 nan 0.000 0.533 415 Q N 2.886 122.683 119.800 -0.005 0.000 2.327 415 Q HA 0.156 4.497 4.340 0.000 0.000 0.254 415 Q C 0.645 176.695 176.000 0.082 0.000 0.952 415 Q CA -0.206 55.619 55.803 0.037 0.000 0.884 415 Q CB 0.375 29.119 28.738 0.011 0.000 1.224 415 Q HN 0.612 nan 8.270 nan 0.000 0.422 416 N N 1.201 119.963 118.700 0.104 0.000 2.740 416 N HA -0.200 4.541 4.740 0.000 0.000 0.248 416 N C -1.420 174.236 175.510 0.243 0.000 1.062 416 N CA 0.765 53.891 53.050 0.125 0.000 0.704 416 N CB -0.658 37.890 38.487 0.101 0.000 0.968 416 N HN 0.670 nan 8.380 nan 0.000 0.547 417 W N 1.556 122.850 121.300 -0.010 0.000 2.563 417 W HA 0.261 4.921 4.660 0.000 0.000 0.301 417 W C -0.211 176.318 176.519 0.017 0.000 1.006 417 W CA -0.273 57.072 57.345 0.001 0.000 1.382 417 W CB 0.837 30.294 29.460 -0.005 0.000 1.262 417 W HN 0.079 nan 8.180 nan 0.000 0.403 418 T N -0.245 114.122 114.554 -0.312 0.000 2.936 418 T HA 0.309 4.659 4.350 0.000 0.000 0.282 418 T C 0.930 175.400 174.700 -0.382 0.000 1.003 418 T CA -0.588 61.369 62.100 -0.239 0.000 1.005 418 T CB 1.993 70.770 68.868 -0.152 0.000 1.097 418 T HN 0.088 nan 8.240 nan 0.000 0.532 419 V N 1.243 121.037 119.914 -0.199 0.000 2.392 419 V HA -0.138 3.982 4.120 0.000 0.000 0.249 419 V C 2.682 178.652 176.094 -0.206 0.000 1.059 419 V CA 2.064 64.263 62.300 -0.168 0.000 1.051 419 V CB -1.148 30.628 31.823 -0.078 0.000 0.658 419 V HN 0.863 nan 8.190 nan 0.000 0.455 420 E N 0.135 120.223 120.200 -0.186 0.000 2.031 420 E HA -0.209 4.141 4.350 0.000 0.000 0.193 420 E C 2.342 178.806 176.600 -0.227 0.000 0.994 420 E CA 1.408 57.710 56.400 -0.163 0.000 0.800 420 E CB -0.426 29.202 29.700 -0.120 0.000 0.752 420 E HN 0.502 nan 8.360 nan 0.000 0.447 421 R N 0.337 120.634 120.500 -0.338 0.000 2.105 421 R HA -0.148 4.192 4.340 0.000 0.000 0.239 421 R C 2.216 178.170 176.300 -0.576 0.000 1.135 421 R CA 1.080 56.918 56.100 -0.436 0.000 0.967 421 R CB -0.319 29.662 30.300 -0.531 0.000 0.861 421 R HN 0.232 nan 8.270 nan 0.000 0.442 422 L N 1.039 121.824 121.223 -0.731 0.000 2.017 422 L HA -0.129 4.212 4.340 0.000 0.000 0.208 422 L C 1.908 178.708 176.870 -0.117 0.000 1.073 422 L CA 1.703 56.274 54.840 -0.448 0.000 0.745 422 L CB -0.435 41.475 42.059 -0.248 0.000 0.894 422 L HN 0.240 nan 8.230 nan 0.000 0.432 423 L N -0.656 120.495 121.223 -0.120 0.000 2.127 423 L HA -0.229 4.111 4.340 0.000 0.000 0.211 423 L C 2.695 179.571 176.870 0.010 0.000 1.089 423 L CA 1.669 56.492 54.840 -0.028 0.000 0.757 423 L CB -0.680 41.349 42.059 -0.051 0.000 0.899 423 L HN 0.549 nan 8.230 nan 0.000 0.434 424 Q N 0.151 119.920 119.800 -0.052 0.000 2.062 424 Q HA -0.161 4.179 4.340 0.000 0.000 0.196 424 Q C 2.348 178.344 176.000 -0.006 0.000 0.967 424 Q CA 1.417 57.199 55.803 -0.035 0.000 0.832 424 Q CB 0.015 28.713 28.738 -0.068 0.000 0.899 424 Q HN 0.487 nan 8.270 nan 0.000 0.442 425 A N 0.110 122.929 122.820 -0.001 0.000 1.902 425 A HA -0.244 4.077 4.320 0.000 0.000 0.217 425 A C 1.794 179.393 177.584 0.025 0.000 1.181 425 A CA 1.859 53.931 52.037 0.058 0.000 0.623 425 A CB -0.966 18.154 19.000 0.200 0.000 0.818 425 A HN 0.669 nan 8.150 nan 0.000 0.443 426 H N -0.338 118.716 119.070 -0.026 0.000 2.321 426 H HA -0.109 4.447 4.556 0.000 0.000 0.300 426 H C 2.244 177.564 175.328 -0.014 0.000 1.087 426 H CA 2.098 58.126 56.048 -0.034 0.000 1.319 426 H CB -0.176 29.622 29.762 0.060 0.000 1.379 426 H HN 0.439 nan 8.280 nan 0.000 0.501 427 R N 0.225 120.725 120.500 0.001 0.000 2.083 427 R HA -0.169 4.171 4.340 0.000 0.000 0.237 427 R C 2.321 178.582 176.300 -0.066 0.000 1.137 427 R CA 2.100 58.176 56.100 -0.040 0.000 0.951 427 R CB -0.131 30.189 30.300 0.033 0.000 0.851 427 R HN 0.541 nan 8.270 nan 0.000 0.434 428 Q N 0.173 119.952 119.800 -0.035 0.000 2.226 428 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 428 Q C 2.223 178.233 176.000 0.017 0.000 0.975 428 Q CA 1.234 57.032 55.803 -0.008 0.000 0.866 428 Q CB -0.016 28.719 28.738 -0.006 0.000 0.915 428 Q HN 0.410 nan 8.270 nan 0.000 0.440 429 L N 0.464 121.648 121.223 -0.065 0.000 2.027 429 L HA -0.188 4.152 4.340 0.000 0.000 0.206 429 L C 2.178 179.059 176.870 0.020 0.000 1.074 429 L CA 1.270 56.049 54.840 -0.101 0.000 0.745 429 L CB -0.205 41.573 42.059 -0.469 0.000 0.898 429 L HN 0.218 nan 8.230 nan 0.000 0.433 430 E N -0.136 120.013 120.200 -0.086 0.000 2.110 430 E HA -0.243 4.107 4.350 0.000 0.000 0.193 430 E C 1.953 178.570 176.600 0.028 0.000 0.988 430 E CA 1.109 57.494 56.400 -0.025 0.000 0.804 430 E CB -0.020 29.618 29.700 -0.103 0.000 0.745 430 E HN 0.525 nan 8.360 nan 0.000 0.458 431 E N 0.289 120.503 120.200 0.024 0.000 2.338 431 E HA -0.115 4.235 4.350 0.000 0.000 0.197 431 E C 1.345 177.989 176.600 0.074 0.000 1.007 431 E CA 0.510 56.932 56.400 0.038 0.000 0.849 431 E CB 0.081 29.796 29.700 0.025 0.000 0.774 431 E HN 0.091 nan 8.360 nan 0.000 0.506 432 R N -0.519 120.065 120.500 0.140 0.000 2.507 432 R HA 0.143 4.484 4.340 0.000 0.000 0.298 432 R C 0.510 176.921 176.300 0.185 0.000 0.999 432 R CA 0.374 56.599 56.100 0.207 0.000 1.082 432 R CB 0.959 31.468 30.300 0.348 0.000 1.246 432 R HN 0.162 nan 8.270 nan 0.000 0.553 433 G N 0.620 109.478 108.800 0.098 0.000 2.149 433 G HA2 -0.305 3.656 3.960 0.000 0.000 0.235 433 G HA3 -0.305 3.656 3.960 0.000 0.000 0.235 433 G C -0.434 174.397 174.900 -0.116 0.000 1.018 433 G CA -0.146 44.942 45.100 -0.020 0.000 0.728 433 G HN 0.274 nan 8.290 nan 0.000 0.508 434 Y N -1.550 118.748 120.300 -0.003 0.000 2.419 434 Y HA 0.703 5.253 4.550 0.000 0.000 0.328 434 Y C 0.478 176.427 175.900 0.081 0.000 1.162 434 Y CA -0.710 57.399 58.100 0.015 0.000 1.174 434 Y CB 2.280 40.709 38.460 -0.051 0.000 1.228 434 Y HN 0.280 nan 8.280 nan 0.000 0.473 435 V N 3.854 123.945 119.914 0.294 0.000 2.925 435 V HA 0.438 4.558 4.120 0.000 0.000 0.311 435 V C -1.442 174.797 176.094 0.241 0.000 1.104 435 V CA -1.113 61.331 62.300 0.240 0.000 0.954 435 V CB 1.692 33.541 31.823 0.043 0.000 1.022 435 V HN 0.585 nan 8.190 nan 0.000 0.427 436 F N 6.090 126.027 119.950 -0.022 0.000 2.456 436 F HA 0.500 5.028 4.527 0.000 0.000 0.358 436 F C 0.737 176.379 175.800 -0.263 0.000 1.095 436 F CA 0.599 58.320 58.000 -0.465 0.000 1.216 436 F CB 1.624 40.380 39.000 -0.405 0.000 1.125 436 F HN 0.358 nan 8.300 nan 0.000 0.549 437 V N 2.525 121.810 119.914 -1.048 0.000 3.398 437 V HA 0.755 4.875 4.120 0.000 0.000 0.298 437 V C 0.468 176.089 176.094 -0.789 0.000 1.496 437 V CA 0.330 62.221 62.300 -0.683 0.000 1.044 437 V CB -0.323 31.351 31.823 -0.248 0.000 0.880 437 V HN 1.327 nan 8.190 nan 0.000 0.443 438 G N -0.491 107.388 108.800 -1.534 0.000 2.357 438 G HA2 0.252 4.212 3.960 0.000 0.000 0.289 438 G HA3 0.252 4.212 3.960 0.000 0.000 0.289 438 G C -1.793 172.861 174.900 -0.410 0.000 1.302 438 G CA -0.659 43.971 45.100 -0.784 0.000 0.936 438 G HN 0.150 nan 8.290 nan 0.000 0.513 439 Y N -0.187 120.152 120.300 0.065 0.000 2.457 439 Y HA 0.720 5.270 4.550 0.000 0.000 0.333 439 Y C 0.353 176.338 175.900 0.142 0.000 1.119 439 Y CA -0.282 57.924 58.100 0.176 0.000 1.143 439 Y CB 2.266 40.843 38.460 0.196 0.000 1.230 439 Y HN 0.819 nan 8.280 nan 0.000 0.469 440 H N 0.527 119.731 119.070 0.224 0.000 2.823 440 H HA 0.589 5.145 4.556 0.000 0.000 0.332 440 H C -0.521 174.871 175.328 0.106 0.000 0.980 440 H CA -0.663 55.433 56.048 0.079 0.000 1.286 440 H CB 1.060 30.840 29.762 0.031 0.000 1.541 440 H HN 0.842 nan 8.280 nan 0.000 0.521 441 G N 2.966 111.580 108.800 -0.310 0.000 2.356 441 G HA2 0.509 4.469 3.960 0.000 0.000 0.322 441 G HA3 0.509 4.469 3.960 0.000 0.000 0.322 441 G C -0.805 173.915 174.900 -0.301 0.000 1.125 441 G CA -0.146 44.847 45.100 -0.178 0.000 0.885 441 G HN 0.699 nan 8.290 nan 0.000 0.467 442 T N -0.096 114.384 114.554 -0.122 0.000 2.658 442 T HA 0.533 4.883 4.350 0.000 0.000 0.305 442 T C -1.143 173.556 174.700 -0.001 0.000 1.551 442 T CA -0.657 61.419 62.100 -0.040 0.000 0.985 442 T CB 0.408 69.248 68.868 -0.047 0.000 1.731 442 T HN 0.745 nan 8.240 nan 0.000 0.486 443 F N 1.445 121.381 119.950 -0.024 0.000 2.378 443 F HA 0.588 5.115 4.527 0.000 0.000 0.319 443 F C 1.597 177.365 175.800 -0.053 0.000 1.155 443 F CA -1.126 56.856 58.000 -0.030 0.000 1.157 443 F CB -0.266 38.730 39.000 -0.007 0.000 1.252 443 F HN 0.487 nan 8.300 nan 0.000 0.550 444 L N -0.194 121.079 121.223 0.084 0.000 1.990 444 L HA -0.205 4.135 4.340 0.000 0.000 0.213 444 L C 2.275 179.087 176.870 -0.097 0.000 1.072 444 L CA 1.894 56.729 54.840 -0.008 0.000 0.755 444 L CB -0.712 41.428 42.059 0.135 0.000 0.889 444 L HN 0.687 nan 8.230 nan 0.000 0.432 445 E N 0.240 120.454 120.200 0.024 0.000 2.110 445 E HA -0.168 4.182 4.350 0.000 0.000 0.193 445 E C 2.240 178.701 176.600 -0.232 0.000 0.988 445 E CA 1.323 57.728 56.400 0.009 0.000 0.804 445 E CB -0.333 29.499 29.700 0.220 0.000 0.745 445 E HN 0.468 nan 8.360 nan 0.000 0.458 446 A N 0.903 123.273 122.820 -0.750 0.000 1.930 446 A HA -0.057 4.263 4.320 0.000 0.000 0.217 446 A C 2.356 179.688 177.584 -0.421 0.000 1.175 446 A CA 1.719 53.328 52.037 -0.715 0.000 0.627 446 A CB -0.795 17.449 19.000 -1.261 0.000 0.815 446 A HN 0.287 nan 8.150 nan 0.000 0.443 447 A N -0.594 121.907 122.820 -0.532 0.000 1.877 447 A HA -0.220 4.100 4.320 0.000 0.000 0.216 447 A C 2.169 179.432 177.584 -0.535 0.000 1.186 447 A CA 2.202 53.803 52.037 -0.727 0.000 0.620 447 A CB -0.586 17.580 19.000 -1.390 0.000 0.822 447 A HN 0.570 nan 8.150 nan 0.000 0.443 448 Q N 0.324 119.992 119.800 -0.220 0.000 2.061 448 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 448 Q C 2.236 178.396 176.000 0.266 0.000 0.984 448 Q CA 2.563 58.559 55.803 0.322 0.000 0.846 448 Q CB -0.629 28.275 28.738 0.276 0.000 0.902 448 Q HN 0.572 nan 8.270 nan 0.000 0.421 449 S N -0.865 114.875 115.700 0.067 0.000 2.356 449 S HA -0.107 4.363 4.470 0.000 0.000 0.223 449 S C 1.914 176.534 174.600 0.033 0.000 1.032 449 S CA 1.382 59.614 58.200 0.054 0.000 1.005 449 S CB -0.389 62.807 63.200 -0.006 0.000 0.867 449 S HN 0.508 nan 8.310 nan 0.000 0.449 450 I N 0.949 121.496 120.570 -0.038 0.000 2.252 450 I HA -0.093 4.077 4.170 0.000 0.000 0.245 450 I C 2.215 178.288 176.117 -0.074 0.000 1.102 450 I CA 0.919 62.174 61.300 -0.075 0.000 1.385 450 I CB -0.202 37.739 38.000 -0.098 0.000 1.064 450 I HN 0.221 nan 8.210 nan 0.000 0.414 451 V N -0.340 119.532 119.914 -0.070 0.000 2.591 451 V HA -0.156 3.964 4.120 0.000 0.000 0.249 451 V C 1.738 177.624 176.094 -0.348 0.000 1.053 451 V CA 1.681 63.849 62.300 -0.220 0.000 1.068 451 V CB -0.398 31.268 31.823 -0.262 0.000 0.689 451 V HN 0.287 nan 8.190 nan 0.000 0.462 452 F N -0.073 119.913 119.950 0.060 0.000 2.694 452 F HA 0.362 4.889 4.527 0.000 0.000 0.292 452 F C 2.094 177.911 175.800 0.029 0.000 1.121 452 F CA 0.780 58.810 58.000 0.051 0.000 1.352 452 F CB 0.168 39.205 39.000 0.061 0.000 1.107 452 F HN 0.166 nan 8.300 nan 0.000 0.597 453 G N -0.633 108.263 108.800 0.159 0.000 2.848 453 G HA2 0.448 4.408 3.960 0.000 0.000 0.213 453 G HA3 0.448 4.408 3.960 0.000 0.000 0.213 453 G C 0.569 175.485 174.900 0.027 0.000 1.101 453 G CA 0.271 45.423 45.100 0.087 0.000 0.778 453 G HN 0.525 nan 8.290 nan 0.000 0.536 454 G N -0.802 107.994 108.800 -0.006 0.000 2.690 454 G HA2 0.015 3.975 3.960 0.000 0.000 0.686 454 G HA3 0.015 3.975 3.960 0.000 0.000 0.686 454 G C -0.401 174.442 174.900 -0.095 0.000 1.277 454 G CA -0.524 44.544 45.100 -0.054 0.000 0.799 454 G HN 0.774 nan 8.290 nan 0.000 0.613 455 V N 2.007 121.819 119.914 -0.170 0.000 2.450 455 V HA 0.432 4.553 4.120 0.000 0.000 0.281 455 V C 0.890 176.917 176.094 -0.112 0.000 1.019 455 V CA 0.453 62.605 62.300 -0.246 0.000 1.062 455 V CB 0.699 32.191 31.823 -0.552 0.000 0.979 455 V HN 0.760 nan 8.190 nan 0.000 0.477 456 R N 3.593 124.039 120.500 -0.090 0.000 2.670 456 R HA 0.724 5.064 4.340 0.000 0.000 0.289 456 R C -0.050 176.016 176.300 -0.391 0.000 0.965 456 R CA -0.300 55.711 56.100 -0.149 0.000 0.899 456 R CB 1.718 31.944 30.300 -0.123 0.000 1.173 456 R HN 0.834 nan 8.270 nan 0.000 0.456 457 A N 3.215 125.645 122.820 -0.649 0.000 2.531 457 A HA 0.414 4.734 4.320 0.000 0.000 0.236 457 A C -0.228 176.828 177.584 -0.879 0.000 1.062 457 A CA 0.191 51.364 52.037 -1.439 0.000 0.760 457 A CB 0.077 18.429 19.000 -1.080 0.000 0.995 457 A HN 0.799 nan 8.150 nan 0.000 0.501 458 R N 0.818 120.788 120.500 -0.883 0.000 2.710 458 R HA 0.583 4.923 4.340 0.000 0.000 0.270 458 R C -0.750 175.478 176.300 -0.121 0.000 1.021 458 R CA -0.475 55.439 56.100 -0.311 0.000 0.889 458 R CB 0.975 31.204 30.300 -0.117 0.000 1.243 458 R HN 0.554 nan 8.270 nan 0.000 0.464 459 S N 1.128 116.809 115.700 -0.032 0.000 2.510 459 S HA 0.077 4.547 4.470 0.000 0.000 0.279 459 S C -0.399 174.268 174.600 0.112 0.000 1.284 459 S CA -0.347 57.880 58.200 0.046 0.000 1.059 459 S CB 0.306 63.522 63.200 0.027 0.000 0.901 459 S HN 0.527 nan 8.310 nan 0.000 0.491 460 Q N 3.134 123.034 119.800 0.167 0.000 2.399 460 Q HA 0.431 4.771 4.340 0.000 0.000 0.276 460 Q C -1.331 174.743 176.000 0.124 0.000 1.098 460 Q CA -1.067 54.839 55.803 0.171 0.000 0.827 460 Q CB 0.972 29.864 28.738 0.258 0.000 1.386 460 Q HN 0.428 nan 8.270 nan 0.000 0.443 461 D N 2.157 122.608 120.400 0.085 0.000 2.551 461 D HA 0.326 4.966 4.640 0.000 0.000 0.223 461 D C -1.020 175.312 176.300 0.054 0.000 1.144 461 D CA -0.011 54.025 54.000 0.059 0.000 1.025 461 D CB -0.450 40.371 40.800 0.035 0.000 1.085 461 D HN 0.459 nan 8.370 nan 0.000 0.506 462 L N -0.051 121.226 121.223 0.089 0.000 2.963 462 L HA 0.542 4.882 4.340 0.000 0.000 0.273 462 L C -0.489 176.468 176.870 0.144 0.000 1.078 462 L CA -1.220 53.683 54.840 0.105 0.000 0.970 462 L CB 0.167 42.295 42.059 0.115 0.000 1.564 462 L HN -0.269 nan 8.230 nan 0.000 0.381 463 D N 0.144 120.659 120.400 0.193 0.000 2.382 463 D HA 0.557 5.197 4.640 0.000 0.000 0.245 463 D C 1.165 177.575 176.300 0.184 0.000 1.120 463 D CA 0.750 54.865 54.000 0.191 0.000 0.890 463 D CB 2.007 42.955 40.800 0.247 0.000 1.201 463 D HN 0.907 nan 8.370 nan 0.000 0.433 464 A N 4.129 127.017 122.820 0.112 0.000 1.958 464 A HA -0.213 4.107 4.320 0.000 0.000 0.221 464 A C 2.257 179.873 177.584 0.053 0.000 1.178 464 A CA 1.969 54.061 52.037 0.091 0.000 0.642 464 A CB -1.032 17.999 19.000 0.053 0.000 0.816 464 A HN 0.795 nan 8.150 nan 0.000 0.453 465 I N -5.297 115.245 120.570 -0.046 0.000 2.614 465 I HA -0.117 4.053 4.170 0.000 0.000 0.258 465 I C 1.758 177.676 176.117 -0.331 0.000 1.189 465 I CA 1.043 62.193 61.300 -0.249 0.000 1.462 465 I CB -0.349 37.385 38.000 -0.444 0.000 1.092 465 I HN 0.412 nan 8.210 nan 0.000 0.442 466 W N 2.982 124.316 121.300 0.056 0.000 3.239 466 W HA 0.268 4.929 4.660 0.000 0.000 0.368 466 W C 0.929 177.508 176.519 0.100 0.000 1.154 466 W CA -0.926 56.457 57.345 0.065 0.000 1.860 466 W CB 0.136 29.658 29.460 0.103 0.000 1.094 466 W HN 0.045 nan 8.180 nan 0.000 0.643 467 R N 0.969 121.629 120.500 0.266 0.000 2.643 467 R HA 0.641 4.981 4.340 0.000 0.000 0.270 467 R C 0.412 176.719 176.300 0.012 0.000 1.061 467 R CA 0.727 57.000 56.100 0.288 0.000 1.107 467 R CB 0.571 31.101 30.300 0.384 0.000 0.999 467 R HN 0.031 nan 8.270 nan 0.000 0.460 468 G N 1.336 109.958 108.800 -0.297 0.000 2.327 468 G HA2 0.172 4.132 3.960 0.000 0.000 0.291 468 G HA3 0.172 4.132 3.960 0.000 0.000 0.291 468 G C -2.054 172.128 174.900 -1.196 0.000 1.290 468 G CA -0.874 43.515 45.100 -1.185 0.000 0.857 468 G HN 0.497 nan 8.290 nan 0.000 0.520 469 F N 1.224 120.400 119.950 -1.290 0.000 2.404 469 F HA 0.761 5.288 4.527 0.000 0.000 0.354 469 F C -0.752 174.773 175.800 -0.459 0.000 1.122 469 F CA -1.268 56.267 58.000 -0.775 0.000 1.080 469 F CB 0.845 39.456 39.000 -0.650 0.000 1.131 469 F HN 0.363 nan 8.300 nan 0.000 0.471 470 Y N 7.278 127.171 120.300 -0.678 0.000 2.326 470 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 470 Y C 0.345 175.979 175.900 -0.443 0.000 1.023 470 Y CA -0.604 57.224 58.100 -0.454 0.000 1.143 470 Y CB 0.932 39.177 38.460 -0.357 0.000 1.183 470 Y HN 0.526 nan 8.280 nan 0.000 0.485 471 I N -0.045 120.438 120.570 -0.145 0.000 3.174 471 I HA 1.047 5.217 4.170 0.000 0.000 0.313 471 I C -1.372 174.753 176.117 0.013 0.000 1.155 471 I CA -1.369 59.902 61.300 -0.048 0.000 0.977 471 I CB 2.450 40.437 38.000 -0.022 0.000 1.248 471 I HN 0.522 nan 8.210 nan 0.000 0.453 472 A N 1.672 124.540 122.820 0.080 0.000 2.393 472 A HA 0.701 5.021 4.320 0.000 0.000 0.306 472 A C 0.525 178.216 177.584 0.178 0.000 1.050 472 A CA -0.108 51.996 52.037 0.112 0.000 0.724 472 A CB 1.357 20.423 19.000 0.110 0.000 1.248 472 A HN 1.085 nan 8.150 nan 0.000 0.424 473 G N 0.379 109.269 108.800 0.150 0.000 2.402 473 G HA2 -0.045 3.915 3.960 0.000 0.000 0.216 473 G HA3 -0.045 3.915 3.960 0.000 0.000 0.216 473 G C 0.375 175.451 174.900 0.294 0.000 1.162 473 G CA 1.127 46.337 45.100 0.183 0.000 0.777 473 G HN 0.725 nan 8.290 nan 0.000 0.539 474 D N 0.647 121.162 120.400 0.192 0.000 2.316 474 D HA 0.213 4.854 4.640 0.000 0.000 0.245 474 D C -0.969 175.366 176.300 0.059 0.000 1.171 474 D CA -2.509 51.566 54.000 0.125 0.000 0.856 474 D CB 1.844 42.685 40.800 0.068 0.000 1.090 474 D HN 0.033 nan 8.370 nan 0.000 0.476 475 P HA -0.177 nan 4.420 nan 0.000 0.219 475 P C 1.021 178.230 177.300 -0.153 0.000 1.146 475 P CA 0.899 63.728 63.100 -0.453 0.000 0.808 475 P CB 0.206 31.336 31.700 -0.950 0.000 0.779 476 A N 0.041 122.794 122.820 -0.112 0.000 1.933 476 A HA -0.178 4.142 4.320 0.000 0.000 0.218 476 A C 2.222 179.809 177.584 0.005 0.000 1.175 476 A CA 1.575 53.568 52.037 -0.074 0.000 0.628 476 A CB -1.564 17.380 19.000 -0.093 0.000 0.814 476 A HN 0.196 nan 8.150 nan 0.000 0.444 477 L N -0.285 120.941 121.223 0.004 0.000 2.027 477 L HA -0.002 4.338 4.340 0.000 0.000 0.206 477 L C 2.603 179.516 176.870 0.071 0.000 1.074 477 L CA 2.299 57.139 54.840 -0.000 0.000 0.745 477 L CB -0.826 41.232 42.059 -0.002 0.000 0.898 477 L HN 0.306 nan 8.230 nan 0.000 0.433 478 A N -1.773 121.119 122.820 0.119 0.000 2.015 478 A HA -0.249 4.071 4.320 0.000 0.000 0.219 478 A C 2.268 179.931 177.584 0.131 0.000 1.163 478 A CA 1.417 53.558 52.037 0.173 0.000 0.646 478 A CB -1.149 17.948 19.000 0.160 0.000 0.806 478 A HN 0.656 nan 8.150 nan 0.000 0.448 479 Y N 0.773 121.044 120.300 -0.049 0.000 2.224 479 Y HA -0.112 4.438 4.550 0.000 0.000 0.289 479 Y C 2.348 178.178 175.900 -0.116 0.000 1.146 479 Y CA 1.367 59.422 58.100 -0.075 0.000 1.182 479 Y CB -0.444 37.958 38.460 -0.096 0.000 0.983 479 Y HN 0.287 nan 8.280 nan 0.000 0.524 480 G N -1.649 107.073 108.800 -0.129 0.000 2.498 480 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 480 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 480 G C 0.751 175.338 174.900 -0.523 0.000 1.119 480 G CA 0.871 45.749 45.100 -0.370 0.000 0.766 480 G HN 0.547 nan 8.290 nan 0.000 0.552 481 Y N -0.158 120.054 120.300 -0.147 0.000 2.467 481 Y HA 0.501 5.052 4.550 0.000 0.000 0.250 481 Y C 1.906 177.716 175.900 -0.150 0.000 1.155 481 Y CA -0.536 57.476 58.100 -0.147 0.000 1.249 481 Y CB 0.379 38.730 38.460 -0.182 0.000 1.146 481 Y HN 0.152 nan 8.280 nan 0.000 0.524 482 A N 2.064 124.818 122.820 -0.111 0.000 3.063 482 A HA 0.390 4.710 4.320 0.000 0.000 0.263 482 A C 0.179 177.686 177.584 -0.127 0.000 1.736 482 A CA -0.023 51.933 52.037 -0.135 0.000 1.408 482 A CB -1.173 17.688 19.000 -0.231 0.000 1.108 482 A HN 0.512 nan 8.150 nan 0.000 0.621 483 Q N -0.495 119.292 119.800 -0.021 0.000 2.647 483 Q HA 0.237 4.577 4.340 0.000 0.000 0.283 483 Q C -1.949 174.081 176.000 0.050 0.000 0.943 483 Q CA -1.087 54.713 55.803 -0.006 0.000 0.813 483 Q CB 0.484 29.179 28.738 -0.071 0.000 1.477 483 Q HN 0.182 nan 8.270 nan 0.000 0.393 484 D N 1.760 122.174 120.400 0.023 0.000 2.488 484 D HA -0.020 4.620 4.640 0.000 0.000 0.238 484 D C 0.515 176.768 176.300 -0.077 0.000 1.138 484 D CA 0.373 54.339 54.000 -0.056 0.000 0.873 484 D CB 1.021 41.783 40.800 -0.063 0.000 1.183 484 D HN 0.434 nan 8.370 nan 0.000 0.458 485 Q N 1.222 120.940 119.800 -0.136 0.000 2.376 485 Q HA 0.079 4.420 4.340 0.000 0.000 0.206 485 Q C -0.012 175.932 176.000 -0.094 0.000 0.921 485 Q CA 0.669 56.419 55.803 -0.090 0.000 0.911 485 Q CB 0.819 29.511 28.738 -0.077 0.000 1.032 485 Q HN 0.562 nan 8.270 nan 0.000 0.510 486 E N 1.323 121.446 120.200 -0.129 0.000 2.272 486 E HA 0.322 4.672 4.350 0.000 0.000 0.269 486 E C -2.466 174.082 176.600 -0.086 0.000 0.877 486 E CA -1.913 54.428 56.400 -0.097 0.000 0.755 486 E CB 2.519 32.158 29.700 -0.102 0.000 1.192 486 E HN -0.041 nan 8.360 nan 0.000 0.422 487 P HA 0.038 nan 4.420 nan 0.000 0.274 487 P C -0.709 176.568 177.300 -0.038 0.000 1.246 487 P CA -0.300 62.776 63.100 -0.041 0.000 0.795 487 P CB 0.813 32.496 31.700 -0.029 0.000 1.006 488 D N 0.070 120.454 120.400 -0.027 0.000 2.403 488 D HA 0.160 4.800 4.640 0.000 0.000 0.278 488 D C 1.368 177.659 176.300 -0.015 0.000 1.230 488 D CA -0.397 53.592 54.000 -0.020 0.000 1.062 488 D CB -0.734 40.059 40.800 -0.010 0.000 1.119 488 D HN 0.295 nan 8.370 nan 0.000 0.557 489 A N -1.019 121.795 122.820 -0.010 0.000 2.067 489 A HA -0.117 4.203 4.320 0.000 0.000 0.219 489 A C 2.046 179.626 177.584 -0.006 0.000 1.158 489 A CA 1.054 53.087 52.037 -0.008 0.000 0.661 489 A CB -0.555 18.442 19.000 -0.005 0.000 0.801 489 A HN 0.481 nan 8.150 nan 0.000 0.452 490 R N -1.737 118.760 120.500 -0.005 0.000 2.312 490 R HA 0.283 4.623 4.340 0.000 0.000 0.205 490 R C 1.053 177.350 176.300 -0.005 0.000 0.904 490 R CA 0.528 56.626 56.100 -0.003 0.000 1.052 490 R CB 0.187 30.487 30.300 -0.000 0.000 1.014 490 R HN 0.619 nan 8.270 nan 0.000 0.503 491 G N 2.099 110.894 108.800 -0.008 0.000 2.140 491 G HA2 -0.303 3.657 3.960 0.000 0.000 0.211 491 G HA3 -0.303 3.657 3.960 0.000 0.000 0.211 491 G C -0.195 174.699 174.900 -0.009 0.000 1.013 491 G CA -0.198 44.896 45.100 -0.010 0.000 0.705 491 G HN 0.322 nan 8.290 nan 0.000 0.508 492 R N 0.323 120.819 120.500 -0.008 0.000 2.347 492 R HA 0.479 4.819 4.340 0.000 0.000 0.304 492 R C -0.184 176.110 176.300 -0.010 0.000 1.072 492 R CA -0.491 55.607 56.100 -0.004 0.000 0.980 492 R CB 0.145 30.446 30.300 0.002 0.000 0.986 492 R HN 0.087 nan 8.270 nan 0.000 0.448 493 I N 6.351 126.916 120.570 -0.009 0.000 2.428 493 I HA 0.276 4.446 4.170 0.000 0.000 0.279 493 I C 0.170 176.285 176.117 -0.004 0.000 1.040 493 I CA -0.582 60.710 61.300 -0.014 0.000 1.171 493 I CB 1.117 39.105 38.000 -0.019 0.000 1.312 493 I HN 0.639 nan 8.210 nan 0.000 0.470 494 R N 4.340 124.844 120.500 0.006 0.000 2.490 494 R HA 0.241 4.582 4.340 0.000 0.000 0.278 494 R C 0.433 176.744 176.300 0.018 0.000 1.069 494 R CA -0.664 55.449 56.100 0.022 0.000 1.080 494 R CB 0.752 31.078 30.300 0.043 0.000 1.030 494 R HN 0.549 nan 8.270 nan 0.000 0.491 495 N N 0.610 119.320 118.700 0.016 0.000 2.482 495 N HA 0.072 4.812 4.740 0.000 0.000 0.260 495 N C 0.075 175.597 175.510 0.019 0.000 1.236 495 N CA -0.188 52.858 53.050 -0.006 0.000 0.938 495 N CB 0.828 39.313 38.487 -0.004 0.000 1.128 495 N HN 0.620 nan 8.380 nan 0.000 0.448 496 G N -0.696 108.096 108.800 -0.015 0.000 3.134 496 G HA2 0.685 4.645 3.960 0.000 0.000 0.158 496 G HA3 0.685 4.645 3.960 0.000 0.000 0.158 496 G C -1.270 173.633 174.900 0.006 0.000 1.334 496 G CA -0.156 44.951 45.100 0.013 0.000 1.001 496 G HN 0.899 nan 8.290 nan 0.000 0.600 497 A N -1.242 121.565 122.820 -0.022 0.000 2.547 497 A HA 0.651 4.971 4.320 0.000 0.000 0.297 497 A C -1.146 176.459 177.584 0.035 0.000 1.056 497 A CA -0.518 51.540 52.037 0.035 0.000 0.688 497 A CB 1.130 20.179 19.000 0.082 0.000 1.282 497 A HN 0.531 nan 8.150 nan 0.000 0.400 498 L N 2.018 123.315 121.223 0.123 0.000 2.305 498 L HA 0.408 4.749 4.340 0.000 0.000 0.281 498 L C -0.974 176.049 176.870 0.256 0.000 1.085 498 L CA -0.598 54.361 54.840 0.199 0.000 0.813 498 L CB 1.010 43.218 42.059 0.248 0.000 1.157 498 L HN 0.575 nan 8.230 nan 0.000 0.436 499 L N 4.328 125.722 121.223 0.286 0.000 2.334 499 L HA 0.502 4.842 4.340 0.000 0.000 0.273 499 L C -0.007 177.047 176.870 0.307 0.000 1.013 499 L CA -0.326 54.668 54.840 0.257 0.000 0.816 499 L CB 1.767 43.949 42.059 0.206 0.000 1.278 499 L HN 0.443 nan 8.230 nan 0.000 0.431 500 R N 1.291 121.941 120.500 0.250 0.000 2.312 500 R HA 0.677 5.017 4.340 0.000 0.000 0.311 500 R C -1.186 175.251 176.300 0.229 0.000 1.004 500 R CA -0.714 55.518 56.100 0.220 0.000 0.902 500 R CB 1.591 32.058 30.300 0.279 0.000 1.073 500 R HN 0.305 nan 8.270 nan 0.000 0.457 501 V N 4.495 124.442 119.914 0.056 0.000 2.417 501 V HA 0.351 4.471 4.120 0.000 0.000 0.291 501 V C -0.934 175.072 176.094 -0.146 0.000 1.024 501 V CA -0.742 61.580 62.300 0.036 0.000 0.861 501 V CB 0.872 32.734 31.823 0.065 0.000 0.985 501 V HN 0.594 nan 8.190 nan 0.000 0.436 502 Y N 3.271 123.610 120.300 0.064 0.000 2.468 502 Y HA 0.759 5.310 4.550 0.000 0.000 0.342 502 Y C 0.167 176.139 175.900 0.120 0.000 1.021 502 Y CA -0.935 57.221 58.100 0.093 0.000 1.079 502 Y CB 2.262 40.765 38.460 0.072 0.000 1.226 502 Y HN 0.543 nan 8.280 nan 0.000 0.460 503 V N -0.478 119.609 119.914 0.287 0.000 3.001 503 V HA 0.756 4.876 4.120 0.000 0.000 0.314 503 V C -3.047 173.109 176.094 0.103 0.000 1.099 503 V CA -3.495 58.939 62.300 0.223 0.000 0.989 503 V CB 2.026 33.963 31.823 0.190 0.000 1.040 503 V HN 0.464 nan 8.190 nan 0.000 0.434 504 P HA 0.313 nan 4.420 nan 0.000 0.268 504 P C 0.496 177.682 177.300 -0.189 0.000 1.204 504 P CA -0.003 62.833 63.100 -0.440 0.000 0.768 504 P CB 0.437 31.928 31.700 -0.349 0.000 0.842 505 R N 1.756 122.140 120.500 -0.193 0.000 2.159 505 R HA -0.127 4.213 4.340 0.000 0.000 0.237 505 R C 1.947 178.205 176.300 -0.070 0.000 1.131 505 R CA 1.899 57.936 56.100 -0.105 0.000 0.982 505 R CB -0.676 29.573 30.300 -0.086 0.000 0.868 505 R HN 0.597 nan 8.270 nan 0.000 0.453 506 S N 0.246 115.897 115.700 -0.082 0.000 2.500 506 S HA -0.118 4.352 4.470 0.000 0.000 0.239 506 S C 1.865 176.467 174.600 0.003 0.000 0.989 506 S CA 1.292 59.467 58.200 -0.042 0.000 0.951 506 S CB -0.098 63.069 63.200 -0.054 0.000 0.759 506 S HN 0.365 nan 8.310 nan 0.000 0.523 507 S N 1.002 116.723 115.700 0.035 0.000 2.524 507 S HA 0.273 4.743 4.470 0.000 0.000 0.216 507 S C 1.634 176.386 174.600 0.254 0.000 0.987 507 S CA -0.168 58.110 58.200 0.131 0.000 0.909 507 S CB -0.678 62.631 63.200 0.182 0.000 0.781 507 S HN 0.477 nan 8.310 nan 0.000 0.521 508 L N 1.427 122.729 121.223 0.131 0.000 2.043 508 L HA -0.037 4.304 4.340 0.000 0.000 0.212 508 L C -0.779 176.177 176.870 0.143 0.000 1.075 508 L CA 1.389 56.280 54.840 0.085 0.000 0.752 508 L CB -1.726 40.290 42.059 -0.072 0.000 0.891 508 L HN 0.283 nan 8.230 nan 0.000 0.432 509 P HA -0.126 nan 4.420 nan 0.000 0.226 509 P C 1.222 178.480 177.300 -0.071 0.000 1.146 509 P CA 1.409 64.506 63.100 -0.005 0.000 0.773 509 P CB -0.145 31.565 31.700 0.016 0.000 0.772 510 G N -2.400 106.414 108.800 0.023 0.000 3.042 510 G HA2 0.033 3.993 3.960 0.000 0.000 0.212 510 G HA3 0.033 3.993 3.960 0.000 0.000 0.212 510 G C -0.022 174.737 174.900 -0.235 0.000 1.166 510 G CA -0.128 44.950 45.100 -0.037 0.000 0.767 510 G HN 0.122 nan 8.290 nan 0.000 0.546 511 F N 0.763 120.484 119.950 -0.381 0.000 2.420 511 F HA 0.586 5.113 4.527 0.000 0.000 0.352 511 F C -0.173 175.276 175.800 -0.586 0.000 1.108 511 F CA -0.839 56.918 58.000 -0.405 0.000 1.162 511 F CB 0.824 39.631 39.000 -0.323 0.000 1.118 511 F HN -0.020 nan 8.300 nan 0.000 0.510 512 Y N 1.483 121.742 120.300 -0.069 0.000 2.605 512 Y HA 0.708 5.258 4.550 0.000 0.000 0.343 512 Y C -0.344 175.542 175.900 -0.023 0.000 1.036 512 Y CA -1.472 56.627 58.100 -0.002 0.000 1.065 512 Y CB 1.992 40.436 38.460 -0.026 0.000 1.288 512 Y HN 0.474 nan 8.280 nan 0.000 0.481 513 R N -0.393 120.245 120.500 0.231 0.000 2.795 513 R HA 0.908 5.248 4.340 0.000 0.000 0.275 513 R C -1.393 174.987 176.300 0.133 0.000 0.981 513 R CA -0.822 55.380 56.100 0.170 0.000 0.917 513 R CB 2.284 32.723 30.300 0.231 0.000 1.202 513 R HN 0.636 nan 8.270 nan 0.000 0.469 514 T N -0.610 114.003 114.554 0.098 0.000 2.868 514 T HA 0.281 4.631 4.350 0.000 0.000 0.306 514 T C -0.018 174.716 174.700 0.058 0.000 1.224 514 T CA -0.671 61.472 62.100 0.072 0.000 1.012 514 T CB 2.005 70.908 68.868 0.058 0.000 1.221 514 T HN 0.580 nan 8.240 nan 0.000 0.499 515 S N 1.394 117.120 115.700 0.045 0.000 2.486 515 S HA 0.314 4.785 4.470 0.000 0.000 0.220 515 S C 0.895 175.506 174.600 0.019 0.000 1.011 515 S CA -0.156 58.065 58.200 0.033 0.000 0.921 515 S CB -0.270 62.947 63.200 0.029 0.000 0.785 515 S HN 0.527 nan 8.310 nan 0.000 0.517 516 L N 2.099 123.333 121.223 0.018 0.000 2.483 516 L HA 0.108 4.448 4.340 0.000 0.000 0.275 516 L C 0.434 177.293 176.870 -0.019 0.000 1.220 516 L CA 0.019 54.862 54.840 0.005 0.000 0.833 516 L CB 0.004 42.075 42.059 0.020 0.000 1.102 516 L HN 0.018 nan 8.230 nan 0.000 0.490 517 T N 3.708 118.233 114.554 -0.047 0.000 2.779 517 T HA 0.325 4.675 4.350 0.000 0.000 0.296 517 T C 0.412 175.014 174.700 -0.164 0.000 0.938 517 T CA -0.420 61.623 62.100 -0.095 0.000 1.119 517 T CB 0.180 68.982 68.868 -0.110 0.000 0.891 517 T HN 0.241 nan 8.240 nan 0.000 0.526 518 L N 2.079 123.174 121.223 -0.213 0.000 2.475 518 L HA 0.398 4.739 4.340 0.000 0.000 0.250 518 L C 1.530 177.956 176.870 -0.740 0.000 1.224 518 L CA -0.609 53.963 54.840 -0.448 0.000 0.821 518 L CB -0.218 41.669 42.059 -0.286 0.000 1.141 518 L HN 0.846 nan 8.230 nan 0.000 0.494 519 A N -0.252 121.609 122.820 -1.600 0.000 2.816 519 A HA -0.100 4.221 4.320 0.000 0.000 0.270 519 A C 0.300 177.321 177.584 -0.939 0.000 1.413 519 A CA 0.994 52.057 52.037 -1.623 0.000 0.866 519 A CB -2.112 16.495 19.000 -0.654 0.000 1.032 519 A HN 1.035 nan 8.150 nan 0.000 0.642 520 A N -1.071 121.355 122.820 -0.656 0.000 2.386 520 A HA 0.808 5.128 4.320 0.000 0.000 0.311 520 A C -0.844 176.840 177.584 0.166 0.000 1.068 520 A CA -1.198 50.755 52.037 -0.139 0.000 0.743 520 A CB 1.058 19.984 19.000 -0.125 0.000 1.258 520 A HN 0.143 nan 8.150 nan 0.000 0.429 521 P HA -0.188 nan 4.420 nan 0.000 0.218 521 P C 0.483 177.877 177.300 0.157 0.000 1.146 521 P CA 1.445 64.675 63.100 0.217 0.000 0.813 521 P CB 0.290 32.066 31.700 0.127 0.000 0.778 522 E N -0.303 119.960 120.200 0.104 0.000 2.418 522 E HA 0.043 4.393 4.350 0.000 0.000 0.197 522 E C 1.880 178.533 176.600 0.087 0.000 1.026 522 E CA 0.958 57.400 56.400 0.070 0.000 0.862 522 E CB -0.596 29.124 29.700 0.035 0.000 0.799 522 E HN 0.295 nan 8.360 nan 0.000 0.518 523 A N 0.151 123.063 122.820 0.154 0.000 2.324 523 A HA 0.498 4.818 4.320 0.000 0.000 0.220 523 A C 2.074 179.830 177.584 0.287 0.000 1.209 523 A CA 0.496 52.642 52.037 0.181 0.000 0.918 523 A CB 0.050 19.129 19.000 0.132 0.000 0.959 523 A HN 0.221 nan 8.150 nan 0.000 0.507 524 A N 0.149 123.166 122.820 0.330 0.000 1.972 524 A HA 0.104 4.424 4.320 0.000 0.000 0.219 524 A C 2.231 179.798 177.584 -0.029 0.000 1.169 524 A CA 1.960 54.058 52.037 0.101 0.000 0.635 524 A CB -1.067 17.933 19.000 0.000 0.000 0.810 524 A HN 0.666 nan 8.150 nan 0.000 0.446 525 G N -0.501 108.303 108.800 0.008 0.000 2.404 525 G HA2 -0.197 3.764 3.960 0.000 0.000 0.215 525 G HA3 -0.197 3.764 3.960 0.000 0.000 0.215 525 G C 1.465 176.341 174.900 -0.040 0.000 1.174 525 G CA 1.224 46.306 45.100 -0.029 0.000 0.780 525 G HN 0.556 nan 8.290 nan 0.000 0.537 526 E N 0.237 120.433 120.200 -0.007 0.000 2.106 526 E HA -0.071 4.279 4.350 0.000 0.000 0.192 526 E C 2.552 179.120 176.600 -0.053 0.000 0.984 526 E CA 0.872 57.261 56.400 -0.019 0.000 0.806 526 E CB -0.345 29.362 29.700 0.012 0.000 0.750 526 E HN 0.196 nan 8.360 nan 0.000 0.458 527 V N 0.844 120.739 119.914 -0.032 0.000 2.427 527 V HA -0.191 3.929 4.120 0.000 0.000 0.248 527 V C 2.039 178.002 176.094 -0.218 0.000 1.051 527 V CA 2.089 64.339 62.300 -0.083 0.000 1.048 527 V CB -0.470 31.365 31.823 0.020 0.000 0.666 527 V HN 0.298 nan 8.190 nan 0.000 0.456 528 E N -0.287 119.781 120.200 -0.219 0.000 2.204 528 E HA -0.209 4.141 4.350 0.000 0.000 0.194 528 E C 2.393 178.848 176.600 -0.243 0.000 0.989 528 E CA 0.782 57.016 56.400 -0.276 0.000 0.824 528 E CB -0.104 29.463 29.700 -0.221 0.000 0.756 528 E HN 0.445 nan 8.360 nan 0.000 0.477 529 R N 0.753 121.144 120.500 -0.182 0.000 2.073 529 R HA -0.076 4.264 4.340 0.000 0.000 0.229 529 R C 2.260 178.426 176.300 -0.223 0.000 1.120 529 R CA 0.774 56.781 56.100 -0.156 0.000 0.967 529 R CB -0.057 30.183 30.300 -0.099 0.000 0.862 529 R HN 0.143 nan 8.270 nan 0.000 0.436 530 L N 1.076 122.125 121.223 -0.290 0.000 2.056 530 L HA -0.137 4.203 4.340 0.000 0.000 0.207 530 L C 2.404 178.719 176.870 -0.926 0.000 1.078 530 L CA 1.257 55.804 54.840 -0.488 0.000 0.749 530 L CB -0.366 41.453 42.059 -0.400 0.000 0.901 530 L HN 0.366 nan 8.230 nan 0.000 0.433 531 I N -3.253 116.875 120.570 -0.736 0.000 3.428 531 I HA 0.253 4.423 4.170 0.000 0.000 0.286 531 I C 1.317 177.249 176.117 -0.308 0.000 1.287 531 I CA 0.670 61.581 61.300 -0.649 0.000 1.396 531 I CB -0.393 37.303 38.000 -0.508 0.000 1.062 531 I HN 0.284 nan 8.210 nan 0.000 0.471 532 G N 2.461 111.098 108.800 -0.271 0.000 2.147 532 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 532 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 532 G C 0.065 174.982 174.900 0.028 0.000 1.005 532 G CA 0.659 45.707 45.100 -0.087 0.000 0.713 532 G HN 1.121 nan 8.290 nan 0.000 0.515 533 H N -3.975 115.028 119.070 -0.112 0.000 2.969 533 H HA 0.637 5.193 4.556 0.000 0.000 0.304 533 H C -3.381 171.880 175.328 -0.111 0.000 1.400 533 H CA -1.460 54.532 56.048 -0.092 0.000 1.182 533 H CB 0.077 29.795 29.762 -0.074 0.000 1.865 533 H HN 0.097 nan 8.280 nan 0.000 0.512 534 P HA 0.115 nan 4.420 nan 0.000 0.271 534 P C 0.038 177.280 177.300 -0.096 0.000 1.218 534 P CA -0.401 62.648 63.100 -0.085 0.000 0.780 534 P CB 0.673 32.356 31.700 -0.028 0.000 0.901 535 L N 3.745 124.836 121.223 -0.221 0.000 2.479 535 L HA 0.163 4.503 4.340 0.000 0.000 0.270 535 L C -1.392 175.408 176.870 -0.117 0.000 1.236 535 L CA -1.364 53.329 54.840 -0.244 0.000 0.823 535 L CB -0.497 41.287 42.059 -0.459 0.000 1.098 535 L HN 0.344 nan 8.230 nan 0.000 0.500 536 P HA 0.141 nan 4.420 nan 0.000 0.274 536 P C -0.661 176.627 177.300 -0.020 0.000 1.256 536 P CA -0.550 62.497 63.100 -0.089 0.000 0.795 536 P CB 0.626 32.327 31.700 0.001 0.000 1.038 537 L N 0.801 121.987 121.223 -0.062 0.000 2.483 537 L HA 0.081 4.421 4.340 0.000 0.000 0.275 537 L C 1.877 178.774 176.870 0.045 0.000 1.220 537 L CA 0.086 54.913 54.840 -0.021 0.000 0.833 537 L CB -0.064 41.926 42.059 -0.115 0.000 1.102 537 L HN 0.418 nan 8.230 nan 0.000 0.490 538 R N 1.840 122.387 120.500 0.078 0.000 2.350 538 R HA 0.363 4.703 4.340 0.000 0.000 0.116 538 R C 0.412 176.708 176.300 -0.006 0.000 1.612 538 R CA -0.329 55.788 56.100 0.028 0.000 1.379 538 R CB -0.309 29.971 30.300 -0.033 0.000 1.174 538 R HN 0.411 nan 8.270 nan 0.000 0.442 539 L N 3.399 124.614 121.223 -0.013 0.000 2.939 539 L HA 0.116 4.456 4.340 0.000 0.000 0.239 539 L C -0.874 175.973 176.870 -0.038 0.000 1.325 539 L CA -0.128 54.697 54.840 -0.024 0.000 1.170 539 L CB -0.798 41.253 42.059 -0.015 0.000 1.538 539 L HN 0.424 nan 8.230 nan 0.000 0.452 540 D N -1.107 119.242 120.400 -0.084 0.000 2.643 540 D HA 0.773 5.413 4.640 0.000 0.000 0.283 540 D C -0.889 175.200 176.300 -0.350 0.000 1.242 540 D CA -0.655 53.250 54.000 -0.159 0.000 0.863 540 D CB 1.567 42.404 40.800 0.060 0.000 1.382 540 D HN -0.052 nan 8.370 nan 0.000 0.444 541 A N -0.648 121.869 122.820 -0.506 0.000 2.556 541 A HA 0.763 5.083 4.320 0.000 0.000 0.294 541 A C -1.779 175.605 177.584 -0.333 0.000 1.091 541 A CA -0.752 50.929 52.037 -0.592 0.000 0.704 541 A CB 1.454 19.741 19.000 -1.188 0.000 1.300 541 A HN 0.633 nan 8.150 nan 0.000 0.406 542 I N 0.235 120.654 120.570 -0.252 0.000 2.569 542 I HA 0.664 4.834 4.170 0.000 0.000 0.290 542 I C -0.631 175.415 176.117 -0.118 0.000 1.088 542 I CA 0.285 61.515 61.300 -0.116 0.000 1.047 542 I CB 2.375 40.363 38.000 -0.019 0.000 1.237 542 I HN 0.577 nan 8.210 nan 0.000 0.421 543 T N 5.521 120.032 114.554 -0.071 0.000 2.829 543 T HA 0.929 5.279 4.350 0.000 0.000 0.280 543 T C -0.309 174.421 174.700 0.049 0.000 0.999 543 T CA -0.487 61.608 62.100 -0.009 0.000 0.983 543 T CB 1.485 70.375 68.868 0.037 0.000 0.968 543 T HN 0.986 nan 8.240 nan 0.000 0.446 544 G N 2.772 111.604 108.800 0.053 0.000 2.451 544 G HA2 0.543 4.503 3.960 0.000 0.000 0.292 544 G HA3 0.543 4.503 3.960 0.000 0.000 0.292 544 G C -3.451 171.482 174.900 0.055 0.000 1.427 544 G CA -1.050 44.081 45.100 0.052 0.000 0.792 544 G HN 0.406 nan 8.290 nan 0.000 0.498 545 P HA 0.130 nan 4.420 nan 0.000 0.263 545 P C 0.443 177.758 177.300 0.025 0.000 1.195 545 P CA 0.264 63.388 63.100 0.041 0.000 0.762 545 P CB 0.220 31.916 31.700 -0.006 0.000 0.799 546 H N 2.512 121.576 119.070 -0.009 0.000 2.546 546 H HA 0.062 4.618 4.556 0.000 0.000 0.277 546 H C 0.169 175.468 175.328 -0.048 0.000 1.004 546 H CA 0.254 56.287 56.048 -0.026 0.000 1.231 546 H CB 0.174 29.944 29.762 0.012 0.000 1.382 546 H HN 0.473 nan 8.280 nan 0.000 0.580 547 E N -0.024 119.860 120.200 -0.527 0.000 2.396 547 E HA 0.089 4.440 4.350 0.000 0.000 0.280 547 E C -1.233 175.223 176.600 -0.239 0.000 1.065 547 E CA -1.200 54.938 56.400 -0.437 0.000 0.831 547 E CB 0.881 30.208 29.700 -0.621 0.000 1.272 547 E HN 0.338 nan 8.360 nan 0.000 0.443 548 E N 0.887 120.992 120.200 -0.159 0.000 2.480 548 E HA 0.292 4.642 4.350 0.000 0.000 0.258 548 E C 0.976 177.530 176.600 -0.077 0.000 0.984 548 E CA 0.784 57.128 56.400 -0.093 0.000 0.930 548 E CB 0.250 29.908 29.700 -0.071 0.000 0.936 548 E HN 1.043 nan 8.360 nan 0.000 0.466 549 G N 2.099 110.871 108.800 -0.046 0.000 2.168 549 G HA2 -0.243 3.717 3.960 0.000 0.000 0.263 549 G HA3 -0.243 3.717 3.960 0.000 0.000 0.263 549 G C 0.525 175.417 174.900 -0.013 0.000 0.977 549 G CA 0.145 45.231 45.100 -0.024 0.000 0.659 549 G HN 1.037 nan 8.290 nan 0.000 0.533 550 G N -1.045 107.736 108.800 -0.030 0.000 2.531 550 G HA2 0.655 4.615 3.960 0.000 0.000 0.313 550 G HA3 0.655 4.615 3.960 0.000 0.000 0.313 550 G C 0.270 175.237 174.900 0.112 0.000 1.238 550 G CA -0.770 44.346 45.100 0.026 0.000 0.994 550 G HN 0.490 nan 8.290 nan 0.000 0.493 551 R N -1.341 119.289 120.500 0.217 0.000 2.726 551 R HA 0.306 4.646 4.340 0.000 0.000 0.272 551 R C 0.010 176.424 176.300 0.189 0.000 1.097 551 R CA -0.393 55.806 56.100 0.166 0.000 1.198 551 R CB 0.486 30.857 30.300 0.120 0.000 1.114 551 R HN 0.272 nan 8.270 nan 0.000 0.550 552 L N 1.850 123.150 121.223 0.128 0.000 2.349 552 L HA 0.196 4.536 4.340 0.000 0.000 0.275 552 L C 0.471 177.409 176.870 0.114 0.000 1.115 552 L CA 0.018 54.931 54.840 0.120 0.000 0.820 552 L CB 0.622 42.748 42.059 0.112 0.000 1.135 552 L HN 0.690 nan 8.230 nan 0.000 0.445 553 E N 1.398 121.663 120.200 0.109 0.000 2.277 553 E HA 0.583 4.933 4.350 0.000 0.000 0.266 553 E C -1.338 175.285 176.600 0.039 0.000 0.901 553 E CA -0.861 55.589 56.400 0.084 0.000 0.782 553 E CB 2.055 31.827 29.700 0.121 0.000 1.228 553 E HN 0.358 nan 8.360 nan 0.000 0.424 554 T N 2.742 117.291 114.554 -0.008 0.000 2.807 554 T HA 0.440 4.790 4.350 0.000 0.000 0.279 554 T C -0.166 174.397 174.700 -0.228 0.000 0.993 554 T CA -0.590 61.457 62.100 -0.089 0.000 0.970 554 T CB 0.470 69.309 68.868 -0.049 0.000 0.950 554 T HN 0.380 nan 8.240 nan 0.000 0.441 555 I N 4.064 124.439 120.570 -0.324 0.000 2.328 555 I HA 0.339 4.509 4.170 0.000 0.000 0.287 555 I C -0.297 175.560 176.117 -0.434 0.000 1.012 555 I CA -0.738 60.228 61.300 -0.556 0.000 1.195 555 I CB 0.939 38.584 38.000 -0.590 0.000 1.350 555 I HN 0.349 nan 8.210 nan 0.000 0.464 556 L N 5.949 126.929 121.223 -0.405 0.000 2.281 556 L HA 0.410 4.750 4.340 0.000 0.000 0.285 556 L C 1.122 177.770 176.870 -0.369 0.000 1.074 556 L CA -0.479 54.163 54.840 -0.330 0.000 0.817 556 L CB 0.785 42.749 42.059 -0.158 0.000 1.168 556 L HN 0.683 nan 8.230 nan 0.000 0.434 557 G N 1.895 110.522 108.800 -0.288 0.000 2.321 557 G HA2 -0.102 3.858 3.960 0.000 0.000 0.237 557 G HA3 -0.102 3.858 3.960 0.000 0.000 0.237 557 G C 0.469 175.296 174.900 -0.122 0.000 1.282 557 G CA -0.185 44.797 45.100 -0.198 0.000 0.886 557 G HN 0.866 nan 8.290 nan 0.000 0.528 558 W N 2.054 123.341 121.300 -0.020 0.000 2.305 558 W HA -0.095 4.565 4.660 0.000 0.000 0.308 558 W C -0.097 176.398 176.519 -0.040 0.000 1.226 558 W CA 1.405 58.740 57.345 -0.017 0.000 1.253 558 W CB -0.681 28.779 29.460 0.000 0.000 1.146 558 W HN 0.521 nan 8.180 nan 0.000 0.507 559 P HA -0.215 nan 4.420 nan 0.000 0.215 559 P C 1.660 178.993 177.300 0.055 0.000 1.153 559 P CA 1.401 64.559 63.100 0.097 0.000 0.853 559 P CB -0.311 31.420 31.700 0.051 0.000 0.788 560 L N -0.513 120.720 121.223 0.017 0.000 2.109 560 L HA 0.044 4.384 4.340 0.000 0.000 0.207 560 L C 2.150 179.017 176.870 -0.005 0.000 1.086 560 L CA 1.778 56.610 54.840 -0.012 0.000 0.760 560 L CB -1.539 40.470 42.059 -0.084 0.000 0.910 560 L HN -0.137 nan 8.230 nan 0.000 0.437 561 A N -0.761 122.052 122.820 -0.012 0.000 1.972 561 A HA -0.177 4.144 4.320 0.000 0.000 0.219 561 A C 2.077 179.624 177.584 -0.061 0.000 1.169 561 A CA 1.619 53.618 52.037 -0.064 0.000 0.635 561 A CB -0.569 18.369 19.000 -0.104 0.000 0.810 561 A HN 0.626 nan 8.150 nan 0.000 0.446 562 E N -0.858 119.361 120.200 0.031 0.000 2.511 562 E HA -0.008 4.342 4.350 0.000 0.000 0.196 562 E C 0.911 177.512 176.600 0.002 0.000 1.066 562 E CA -0.025 56.380 56.400 0.009 0.000 0.871 562 E CB 0.123 29.846 29.700 0.037 0.000 0.863 562 E HN 0.260 nan 8.360 nan 0.000 0.520 563 R N 0.879 121.387 120.500 0.014 0.000 2.468 563 R HA 0.073 4.413 4.340 0.000 0.000 0.280 563 R C 0.596 176.937 176.300 0.067 0.000 0.963 563 R CA 0.194 56.318 56.100 0.040 0.000 1.083 563 R CB 0.185 30.511 30.300 0.042 0.000 1.200 563 R HN 0.145 nan 8.270 nan 0.000 0.541 564 T N -2.122 112.443 114.554 0.017 0.000 2.828 564 T HA 0.409 4.759 4.350 0.000 0.000 0.290 564 T C 0.425 175.106 174.700 -0.033 0.000 1.019 564 T CA -0.448 61.669 62.100 0.028 0.000 1.031 564 T CB 1.835 70.678 68.868 -0.041 0.000 1.001 564 T HN -0.203 nan 8.240 nan 0.000 0.531 565 V N 1.671 121.545 119.914 -0.067 0.000 2.483 565 V HA 0.490 4.610 4.120 0.000 0.000 0.297 565 V C -0.471 175.584 176.094 -0.065 0.000 1.027 565 V CA -0.799 61.349 62.300 -0.253 0.000 0.855 565 V CB 1.728 33.062 31.823 -0.814 0.000 0.995 565 V HN 0.897 nan 8.190 nan 0.000 0.424 566 V N 6.708 126.584 119.914 -0.063 0.000 2.417 566 V HA 0.619 4.740 4.120 0.000 0.000 0.291 566 V C -0.138 175.946 176.094 -0.016 0.000 1.024 566 V CA -0.502 61.815 62.300 0.028 0.000 0.861 566 V CB 1.591 33.409 31.823 -0.009 0.000 0.985 566 V HN 0.809 nan 8.190 nan 0.000 0.436 567 I N 2.405 123.013 120.570 0.063 0.000 2.892 567 I HA 0.776 4.946 4.170 0.000 0.000 0.306 567 I C -2.859 173.194 176.117 -0.108 0.000 1.078 567 I CA -3.017 58.237 61.300 -0.076 0.000 1.032 567 I CB 2.481 40.506 38.000 0.041 0.000 1.229 567 I HN 0.322 nan 8.210 nan 0.000 0.435 568 P HA 0.081 nan 4.420 nan 0.000 0.269 568 P C -0.599 176.652 177.300 -0.080 0.000 1.215 568 P CA -0.038 62.799 63.100 -0.439 0.000 0.780 568 P CB 0.792 31.768 31.700 -1.207 0.000 0.898 569 S N 1.165 116.982 115.700 0.195 0.000 2.646 569 S HA 0.512 4.983 4.470 0.000 0.000 0.276 569 S C 1.020 175.912 174.600 0.487 0.000 1.222 569 S CA -0.206 58.242 58.200 0.413 0.000 1.014 569 S CB 0.350 63.822 63.200 0.453 0.000 0.991 569 S HN 0.392 nan 8.310 nan 0.000 0.533 570 A N 3.484 126.582 122.820 0.465 0.000 2.251 570 A HA 0.370 4.690 4.320 0.000 0.000 0.209 570 A C 0.496 178.221 177.584 0.236 0.000 1.187 570 A CA -0.087 52.163 52.037 0.355 0.000 0.823 570 A CB -0.502 18.619 19.000 0.202 0.000 0.846 570 A HN 0.770 nan 8.150 nan 0.000 0.486 571 I N 2.058 122.768 120.570 0.232 0.000 2.322 571 I HA 0.227 4.397 4.170 0.000 0.000 0.292 571 I C -2.434 173.802 176.117 0.197 0.000 1.060 571 I CA -1.924 59.474 61.300 0.163 0.000 1.309 571 I CB 1.178 39.240 38.000 0.102 0.000 1.415 571 I HN 0.049 nan 8.210 nan 0.000 0.492 572 P HA 0.233 nan 4.420 nan 0.000 0.281 572 P C -0.341 177.108 177.300 0.248 0.000 1.249 572 P CA -0.447 62.765 63.100 0.188 0.000 0.810 572 P CB 0.816 32.602 31.700 0.145 0.000 1.008 573 T N -2.085 112.592 114.554 0.205 0.000 2.918 573 T HA 0.322 4.672 4.350 0.000 0.000 0.283 573 T C -0.299 174.497 174.700 0.159 0.000 1.001 573 T CA -0.656 61.557 62.100 0.188 0.000 1.041 573 T CB 0.598 69.451 68.868 -0.024 0.000 1.028 573 T HN 0.215 nan 8.240 nan 0.000 0.511 574 D N 2.268 122.771 120.400 0.172 0.000 2.412 574 D HA 0.299 4.940 4.640 0.000 0.000 0.224 574 D C -1.240 175.103 176.300 0.072 0.000 1.093 574 D CA -2.543 51.528 54.000 0.119 0.000 0.850 574 D CB 1.626 42.504 40.800 0.129 0.000 1.046 574 D HN 0.250 nan 8.370 nan 0.000 0.507 575 P HA -0.096 nan 4.420 nan 0.000 0.220 575 P C 0.598 177.920 177.300 0.036 0.000 1.148 575 P CA 0.652 63.778 63.100 0.043 0.000 0.803 575 P CB 0.450 32.178 31.700 0.047 0.000 0.782 576 R N -0.886 119.638 120.500 0.039 0.000 2.426 576 R HA 0.183 4.523 4.340 0.000 0.000 0.263 576 R C 0.595 176.914 176.300 0.032 0.000 0.961 576 R CA -0.025 56.094 56.100 0.031 0.000 1.086 576 R CB -0.201 30.116 30.300 0.029 0.000 1.186 576 R HN 0.008 nan 8.270 nan 0.000 0.537 577 N N 0.308 119.032 118.700 0.039 0.000 2.605 577 N HA 0.022 4.763 4.740 0.000 0.000 0.265 577 N C -1.334 174.203 175.510 0.044 0.000 1.625 577 N CA -0.074 53.002 53.050 0.042 0.000 0.862 577 N CB 0.860 39.378 38.487 0.052 0.000 1.415 577 N HN -0.185 nan 8.380 nan 0.000 0.513 578 V N 0.564 120.490 119.914 0.021 0.000 2.450 578 V HA 0.440 4.560 4.120 0.000 0.000 0.281 578 V C 1.588 177.677 176.094 -0.007 0.000 1.019 578 V CA 1.221 63.519 62.300 -0.003 0.000 1.062 578 V CB 0.539 32.355 31.823 -0.013 0.000 0.979 578 V HN 0.644 nan 8.190 nan 0.000 0.477 579 G N 3.809 112.601 108.800 -0.015 0.000 2.253 579 G HA2 -0.123 3.838 3.960 0.000 0.000 0.209 579 G HA3 -0.123 3.838 3.960 0.000 0.000 0.209 579 G C 0.570 175.482 174.900 0.019 0.000 0.997 579 G CA -0.187 44.903 45.100 -0.016 0.000 0.640 579 G HN 1.246 nan 8.290 nan 0.000 0.496 580 G N 0.003 108.838 108.800 0.059 0.000 2.634 580 G HA2 0.472 4.432 3.960 0.000 0.000 0.255 580 G HA3 0.472 4.432 3.960 0.000 0.000 0.255 580 G C -0.501 174.485 174.900 0.142 0.000 1.205 580 G CA 0.279 45.424 45.100 0.076 0.000 0.884 580 G HN 0.184 nan 8.290 nan 0.000 0.549 581 D N -0.912 119.523 120.400 0.058 0.000 2.312 581 D HA 0.259 4.899 4.640 0.000 0.000 0.248 581 D C 0.323 176.509 176.300 -0.190 0.000 1.086 581 D CA -0.478 53.524 54.000 0.004 0.000 0.948 581 D CB 1.686 42.462 40.800 -0.040 0.000 1.162 581 D HN 0.183 nan 8.370 nan 0.000 0.446 582 L N 1.871 122.795 121.223 -0.498 0.000 2.477 582 L HA 0.093 4.434 4.340 0.000 0.000 0.272 582 L C -0.192 176.439 176.870 -0.400 0.000 1.157 582 L CA -0.064 54.249 54.840 -0.878 0.000 0.889 582 L CB 0.041 41.505 42.059 -0.992 0.000 1.158 582 L HN 0.207 nan 8.230 nan 0.000 0.473 583 D N 7.024 127.238 120.400 -0.310 0.000 2.325 583 D HA 0.241 4.882 4.640 0.000 0.000 0.251 583 D C -1.776 174.432 176.300 -0.154 0.000 1.196 583 D CA -1.863 52.034 54.000 -0.172 0.000 0.866 583 D CB 1.463 42.197 40.800 -0.111 0.000 1.101 583 D HN 0.385 nan 8.370 nan 0.000 0.476 584 P HA -0.177 nan 4.420 nan 0.000 0.217 584 P C 1.266 178.524 177.300 -0.070 0.000 1.148 584 P CA 0.864 63.907 63.100 -0.094 0.000 0.828 584 P CB 0.165 31.824 31.700 -0.068 0.000 0.783 585 S N -0.627 115.037 115.700 -0.059 0.000 2.469 585 S HA -0.098 4.372 4.470 0.000 0.000 0.238 585 S C 1.772 176.350 174.600 -0.037 0.000 0.998 585 S CA 1.421 59.596 58.200 -0.041 0.000 0.957 585 S CB -0.949 62.231 63.200 -0.033 0.000 0.764 585 S HN 0.261 nan 8.310 nan 0.000 0.514 586 S N 0.075 115.744 115.700 -0.052 0.000 2.575 586 S HA 0.331 4.801 4.470 0.000 0.000 0.215 586 S C 0.422 175.005 174.600 -0.027 0.000 0.966 586 S CA -0.473 57.705 58.200 -0.036 0.000 0.911 586 S CB -0.460 62.713 63.200 -0.045 0.000 0.780 586 S HN 0.494 nan 8.310 nan 0.000 0.514 587 I N 3.437 123.982 120.570 -0.041 0.000 2.322 587 I HA 0.297 4.467 4.170 0.000 0.000 0.292 587 I C -2.503 173.609 176.117 -0.008 0.000 1.060 587 I CA -2.430 58.855 61.300 -0.026 0.000 1.309 587 I CB 0.587 38.559 38.000 -0.046 0.000 1.415 587 I HN -0.042 nan 8.210 nan 0.000 0.492 588 P HA -0.024 nan 4.420 nan 0.000 0.261 588 P C 0.117 177.414 177.300 -0.005 0.000 1.183 588 P CA 0.090 63.193 63.100 0.005 0.000 0.761 588 P CB 0.503 32.212 31.700 0.015 0.000 0.785 589 D N 2.649 123.043 120.400 -0.011 0.000 2.182 589 D HA -0.164 4.476 4.640 0.000 0.000 0.201 589 D C 1.319 177.606 176.300 -0.022 0.000 0.986 589 D CA 1.451 55.442 54.000 -0.015 0.000 0.847 589 D CB 0.000 40.792 40.800 -0.015 0.000 0.942 589 D HN 0.474 nan 8.370 nan 0.000 0.467 590 K N 0.143 120.527 120.400 -0.027 0.000 2.366 590 K HA -0.057 4.263 4.320 0.000 0.000 0.198 590 K C 1.885 178.449 176.600 -0.061 0.000 1.044 590 K CA 0.384 56.646 56.287 -0.041 0.000 0.973 590 K CB 0.233 32.708 32.500 -0.042 0.000 0.767 590 K HN 0.191 nan 8.250 nan 0.000 0.475 591 E N 1.000 121.174 120.200 -0.044 0.000 2.122 591 E HA -0.192 4.159 4.350 0.000 0.000 0.190 591 E C 2.052 178.611 176.600 -0.069 0.000 0.977 591 E CA 0.590 56.957 56.400 -0.055 0.000 0.820 591 E CB 0.201 29.913 29.700 0.020 0.000 0.770 591 E HN 0.039 nan 8.360 nan 0.000 0.462 592 Q N 0.733 120.517 119.800 -0.027 0.000 2.181 592 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 592 Q C 1.785 177.761 176.000 -0.040 0.000 0.980 592 Q CA 1.867 57.662 55.803 -0.013 0.000 0.862 592 Q CB -0.430 28.307 28.738 -0.001 0.000 0.905 592 Q HN 0.361 nan 8.270 nan 0.000 0.429 593 A N 0.358 123.144 122.820 -0.058 0.000 2.067 593 A HA -0.018 4.302 4.320 0.000 0.000 0.219 593 A C 1.681 179.209 177.584 -0.094 0.000 1.158 593 A CA 1.220 53.222 52.037 -0.057 0.000 0.661 593 A CB -0.697 18.275 19.000 -0.047 0.000 0.801 593 A HN 0.618 nan 8.150 nan 0.000 0.452 594 I N -5.022 115.431 120.570 -0.195 0.000 3.877 594 I HA 0.347 4.517 4.170 0.000 0.000 0.332 594 I C 0.356 176.232 176.117 -0.403 0.000 1.525 594 I CA 0.162 61.247 61.300 -0.358 0.000 1.146 594 I CB 0.713 38.247 38.000 -0.776 0.000 1.137 594 I HN -0.036 nan 8.210 nan 0.000 0.424 595 S N 1.503 117.067 115.700 -0.228 0.000 2.602 595 S HA 0.506 4.976 4.470 0.000 0.000 0.240 595 S C 1.016 175.703 174.600 0.146 0.000 0.992 595 S CA -0.273 57.809 58.200 -0.197 0.000 0.971 595 S CB 0.279 63.432 63.200 -0.079 0.000 0.855 595 S HN 0.581 nan 8.310 nan 0.000 0.481 596 A N 1.693 124.572 122.820 0.098 0.000 2.498 596 A HA 0.480 4.800 4.320 0.000 0.000 0.239 596 A C 0.058 177.730 177.584 0.146 0.000 1.068 596 A CA 0.136 52.235 52.037 0.103 0.000 0.766 596 A CB 0.065 19.095 19.000 0.051 0.000 1.003 596 A HN 0.513 nan 8.150 nan 0.000 0.497 597 L N 2.600 123.850 121.223 0.045 0.000 2.360 597 L HA 0.421 4.762 4.340 0.000 0.000 0.271 597 L C -1.815 174.924 176.870 -0.218 0.000 1.057 597 L CA -1.939 52.856 54.840 -0.076 0.000 0.803 597 L CB 0.916 42.908 42.059 -0.112 0.000 1.207 597 L HN 0.530 nan 8.230 nan 0.000 0.445 598 P HA 0.092 nan 4.420 nan 0.000 0.273 598 P C -1.145 175.769 177.300 -0.644 0.000 1.250 598 P CA -0.453 62.400 63.100 -0.411 0.000 0.793 598 P CB 0.450 31.917 31.700 -0.388 0.000 1.011 599 D N 0.445 120.603 120.400 -0.403 0.000 2.313 599 D HA 0.152 4.792 4.640 0.000 0.000 0.239 599 D C -0.676 175.489 176.300 -0.226 0.000 1.142 599 D CA -0.088 53.721 54.000 -0.317 0.000 0.847 599 D CB 0.058 40.771 40.800 -0.144 0.000 1.082 599 D HN 0.118 nan 8.370 nan 0.000 0.480 600 Y N 0.788 121.073 120.300 -0.024 0.000 2.320 600 Y HA 0.462 5.012 4.550 0.000 0.000 0.324 600 Y C 0.882 176.782 175.900 -0.000 0.000 1.190 600 Y CA -1.432 56.662 58.100 -0.009 0.000 1.215 600 Y CB 0.812 39.302 38.460 0.050 0.000 1.221 600 Y HN 0.302 nan 8.280 nan 0.000 0.486 601 A N 1.047 123.954 122.820 0.145 0.000 2.401 601 A HA 0.408 4.728 4.320 0.000 0.000 0.259 601 A C 0.559 178.270 177.584 0.211 0.000 1.103 601 A CA -0.283 51.822 52.037 0.112 0.000 0.789 601 A CB 0.099 19.110 19.000 0.020 0.000 1.035 601 A HN 0.826 nan 8.150 nan 0.000 0.491 602 S N 0.958 116.760 115.700 0.170 0.000 2.535 602 S HA 0.090 4.560 4.470 0.000 0.000 0.214 602 S C 0.389 175.078 174.600 0.147 0.000 0.980 602 S CA 0.147 58.440 58.200 0.156 0.000 0.907 602 S CB 0.071 63.333 63.200 0.104 0.000 0.790 602 S HN 0.744 nan 8.310 nan 0.000 0.510 603 Q N 1.630 121.533 119.800 0.172 0.000 2.365 603 Q HA 0.440 4.780 4.340 0.000 0.000 0.269 603 Q C -2.795 173.325 176.000 0.200 0.000 1.061 603 Q CA -2.453 53.431 55.803 0.134 0.000 0.816 603 Q CB 1.233 30.026 28.738 0.092 0.000 1.325 603 Q HN 0.089 nan 8.270 nan 0.000 0.446 604 P HA 0.027 nan 4.420 nan 0.000 0.270 604 P C 0.139 177.532 177.300 0.155 0.000 1.227 604 P CA 0.026 63.159 63.100 0.055 0.000 0.788 604 P CB 0.552 32.219 31.700 -0.054 0.000 0.926 605 G N 0.000 108.911 108.800 0.185 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 45.193 45.100 0.154 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925