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 1ead_1_A DATA FIRST_RESID 395 DATA SEQUENCE IPPIPPVDFA KYGEIEEVPM TRLMQIGATN LHRSWLNVPH VTQFESADIT DATA SEQUENCE ELEAFRVAQK AVAKKAGVKL TVLPLLLKAC AYLLKELPDF NSSLAPSGQA DATA SEQUENCE LIRKKYVHIG FAVDTPDGLL VPVIRNVDQK SLLQLAAEAA ELAEKARSKK DATA SEQUENCE LGADAMQGAC FTISSLGHIG GTAFTPIVNA PEVAILGVSK ASMQPVWDGK DATA SEQUENCE AFQPRLMLPL SLSYDHRVIN GAAAARFTKR LGDLLADIRA ILL 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 395 I HA 0.000 nan 4.170 nan 0.000 0.288 395 I C 0.000 176.153 176.117 0.060 0.000 1.063 395 I CA 0.000 61.338 61.300 0.063 0.000 1.566 395 I CB 0.000 38.060 38.000 0.101 0.000 1.214 396 P HA 0.364 nan 4.420 nan 0.000 0.266 396 P C -2.413 174.914 177.300 0.046 0.000 1.195 396 P CA -0.311 62.814 63.100 0.042 0.000 0.768 396 P CB -0.091 31.631 31.700 0.037 0.000 0.838 397 P HA 0.256 nan 4.420 nan 0.000 0.278 397 P C -0.519 176.797 177.300 0.026 0.000 1.258 397 P CA -0.442 62.678 63.100 0.032 0.000 0.811 397 P CB 0.887 32.602 31.700 0.024 0.000 1.063 398 I N 1.893 122.477 120.570 0.023 0.000 2.471 398 I HA 0.156 4.326 4.170 0.001 0.000 0.286 398 I C -1.767 174.358 176.117 0.014 0.000 1.079 398 I CA -2.020 59.293 61.300 0.023 0.000 1.398 398 I CB -0.566 37.450 38.000 0.027 0.000 1.403 398 I HN 0.213 nan 8.210 nan 0.000 0.530 399 P HA 0.089 nan 4.420 nan 0.000 0.264 399 P C -2.218 175.065 177.300 -0.028 0.000 1.183 399 P CA -0.518 62.576 63.100 -0.009 0.000 0.763 399 P CB -0.276 31.419 31.700 -0.009 0.000 0.807 400 P HA 0.103 nan 4.420 nan 0.000 0.271 400 P C -0.985 176.206 177.300 -0.181 0.000 1.216 400 P CA 0.120 63.163 63.100 -0.096 0.000 0.776 400 P CB 0.708 32.365 31.700 -0.070 0.000 0.881 401 V N 2.244 121.924 119.914 -0.390 0.000 2.680 401 V HA 0.187 4.308 4.120 0.001 0.000 0.309 401 V C 0.164 175.883 176.094 -0.626 0.000 1.052 401 V CA -0.550 61.436 62.300 -0.523 0.000 0.908 401 V CB 1.961 33.335 31.823 -0.749 0.000 1.001 401 V HN 0.535 nan 8.190 nan 0.000 0.431 402 D N 2.607 122.811 120.400 -0.327 0.000 2.402 402 D HA 0.213 4.853 4.640 0.001 0.000 0.235 402 D C 0.512 176.724 176.300 -0.148 0.000 1.226 402 D CA -0.062 53.809 54.000 -0.215 0.000 0.918 402 D CB 0.570 41.290 40.800 -0.133 0.000 1.043 402 D HN 0.376 nan 8.370 nan 0.000 0.506 403 F N 1.942 121.957 119.950 0.108 0.000 2.407 403 F HA 0.013 4.540 4.527 0.001 0.000 0.299 403 F C 2.449 178.346 175.800 0.161 0.000 1.097 403 F CA 0.349 58.465 58.000 0.193 0.000 1.422 403 F CB -0.411 38.658 39.000 0.114 0.000 1.067 403 F HN 0.476 nan 8.300 nan 0.000 0.539 404 A N -0.232 122.702 122.820 0.191 0.000 2.239 404 A HA -0.070 4.251 4.320 0.001 0.000 0.209 404 A C 2.066 179.633 177.584 -0.028 0.000 1.171 404 A CA 0.560 52.651 52.037 0.091 0.000 0.768 404 A CB -0.664 18.364 19.000 0.047 0.000 0.790 404 A HN 0.316 nan 8.150 nan 0.000 0.478 405 K N -1.305 118.979 120.400 -0.194 0.000 2.288 405 K HA -0.075 4.246 4.320 0.001 0.000 0.201 405 K C 0.623 176.928 176.600 -0.492 0.000 1.048 405 K CA 1.196 57.213 56.287 -0.451 0.000 0.956 405 K CB -0.157 31.835 32.500 -0.845 0.000 0.746 405 K HN 0.687 nan 8.250 nan 0.000 0.461 406 Y N -0.113 120.220 120.300 0.056 0.000 2.478 406 Y HA 0.230 4.780 4.550 0.001 0.000 0.261 406 Y C 1.142 177.066 175.900 0.040 0.000 1.127 406 Y CA 0.007 58.137 58.100 0.051 0.000 1.288 406 Y CB 1.145 39.650 38.460 0.074 0.000 1.084 406 Y HN 0.080 nan 8.280 nan 0.000 0.530 407 G N -0.816 108.066 108.800 0.137 0.000 2.333 407 G HA2 0.028 3.989 3.960 0.001 0.000 0.288 407 G HA3 0.028 3.989 3.960 0.001 0.000 0.288 407 G C -1.655 173.289 174.900 0.074 0.000 1.286 407 G CA -1.067 44.087 45.100 0.091 0.000 0.865 407 G HN -0.219 nan 8.290 nan 0.000 0.506 408 E N 0.307 120.538 120.200 0.052 0.000 2.316 408 E HA 0.463 4.814 4.350 0.001 0.000 0.275 408 E C 0.089 176.716 176.600 0.045 0.000 1.029 408 E CA -0.067 56.356 56.400 0.039 0.000 0.871 408 E CB 0.983 30.698 29.700 0.025 0.000 1.022 408 E HN 0.585 nan 8.360 nan 0.000 0.418 409 I N -0.418 120.181 120.570 0.048 0.000 3.067 409 I HA 0.608 4.779 4.170 0.001 0.000 0.312 409 I C -0.434 175.701 176.117 0.030 0.000 1.073 409 I CA -0.922 60.405 61.300 0.046 0.000 1.016 409 I CB 2.285 40.338 38.000 0.087 0.000 1.227 409 I HN 0.292 nan 8.210 nan 0.000 0.456 410 E N 1.908 122.119 120.200 0.019 0.000 2.290 410 E HA 0.357 4.707 4.350 0.001 0.000 0.274 410 E C -1.563 175.044 176.600 0.011 0.000 0.889 410 E CA -0.585 55.822 56.400 0.012 0.000 0.760 410 E CB 2.195 31.896 29.700 0.002 0.000 1.206 410 E HN 0.714 nan 8.360 nan 0.000 0.419 411 E N 2.518 122.727 120.200 0.015 0.000 2.174 411 E HA 0.347 4.697 4.350 0.001 0.000 0.282 411 E C -0.623 175.979 176.600 0.004 0.000 0.992 411 E CA -0.760 55.648 56.400 0.013 0.000 0.803 411 E CB 1.859 31.571 29.700 0.021 0.000 1.090 411 E HN 0.341 nan 8.360 nan 0.000 0.396 412 V N 0.952 120.864 119.914 -0.002 0.000 2.680 412 V HA 0.705 4.825 4.120 0.001 0.000 0.309 412 V C -2.448 173.642 176.094 -0.005 0.000 1.052 412 V CA -1.967 60.329 62.300 -0.005 0.000 0.908 412 V CB 1.071 32.887 31.823 -0.011 0.000 1.001 412 V HN 0.524 nan 8.190 nan 0.000 0.431 413 P HA 0.679 nan 4.420 nan 0.000 0.285 413 P C -0.722 176.574 177.300 -0.007 0.000 1.280 413 P CA -0.931 62.166 63.100 -0.004 0.000 0.862 413 P CB 0.936 32.636 31.700 -0.001 0.000 1.153 414 M N 0.453 120.049 119.600 -0.007 0.000 2.274 414 M HA 0.272 4.753 4.480 0.001 0.000 0.344 414 M C 0.696 176.992 176.300 -0.007 0.000 1.161 414 M CA -0.513 54.781 55.300 -0.010 0.000 1.126 414 M CB 1.103 33.697 32.600 -0.012 0.000 1.522 414 M HN 0.468 nan 8.290 nan 0.000 0.461 415 T N -0.863 113.686 114.554 -0.007 0.000 2.860 415 T HA 0.294 4.644 4.350 0.001 0.000 0.299 415 T C 1.392 176.090 174.700 -0.003 0.000 1.045 415 T CA -0.100 61.997 62.100 -0.005 0.000 1.071 415 T CB 0.870 69.735 68.868 -0.005 0.000 0.985 415 T HN 0.839 nan 8.240 nan 0.000 0.537 416 R N 0.751 121.250 120.500 -0.002 0.000 2.159 416 R HA 0.048 4.389 4.340 0.001 0.000 0.237 416 R C 2.410 178.710 176.300 0.000 0.000 1.131 416 R CA 1.833 57.933 56.100 0.000 0.000 0.982 416 R CB -1.714 28.587 30.300 0.001 0.000 0.868 416 R HN 0.826 nan 8.270 nan 0.000 0.453 417 L N -0.332 120.890 121.223 -0.002 0.000 2.083 417 L HA -0.161 4.180 4.340 0.001 0.000 0.209 417 L C 2.718 179.586 176.870 -0.002 0.000 1.083 417 L CA 1.291 56.130 54.840 -0.002 0.000 0.752 417 L CB -0.216 41.840 42.059 -0.004 0.000 0.899 417 L HN 0.360 nan 8.230 nan 0.000 0.433 418 M N -0.928 118.669 119.600 -0.005 0.000 2.086 418 M HA -0.254 4.227 4.480 0.001 0.000 0.261 418 M C 2.193 178.489 176.300 -0.006 0.000 1.067 418 M CA 1.827 57.122 55.300 -0.008 0.000 1.116 418 M CB -0.999 31.593 32.600 -0.013 0.000 1.348 418 M HN 0.350 nan 8.290 nan 0.000 0.407 419 Q N -0.227 119.571 119.800 -0.004 0.000 2.050 419 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 419 Q C 2.101 178.106 176.000 0.008 0.000 0.980 419 Q CA 1.032 56.835 55.803 -0.000 0.000 0.840 419 Q CB -0.044 28.695 28.738 0.001 0.000 0.898 419 Q HN 0.402 nan 8.270 nan 0.000 0.424 420 I N 0.621 121.196 120.570 0.009 0.000 2.127 420 I HA -0.198 3.972 4.170 0.001 0.000 0.241 420 I C 2.386 178.515 176.117 0.020 0.000 1.075 420 I CA 1.814 63.123 61.300 0.015 0.000 1.334 420 I CB -1.685 36.322 38.000 0.012 0.000 1.040 420 I HN 0.296 nan 8.210 nan 0.000 0.405 421 G N 0.487 109.295 108.800 0.013 0.000 2.442 421 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 421 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 421 G C 1.864 176.776 174.900 0.021 0.000 1.141 421 G CA 1.082 46.192 45.100 0.016 0.000 0.763 421 G HN 0.511 nan 8.290 nan 0.000 0.554 422 A N 0.180 123.007 122.820 0.011 0.000 1.873 422 A HA 0.010 4.331 4.320 0.001 0.000 0.215 422 A C 2.531 180.140 177.584 0.042 0.000 1.186 422 A CA 2.396 54.435 52.037 0.004 0.000 0.616 422 A CB -0.970 18.018 19.000 -0.020 0.000 0.823 422 A HN 0.279 nan 8.150 nan 0.000 0.442 423 T N 0.865 115.449 114.554 0.049 0.000 2.746 423 T HA -0.137 4.214 4.350 0.001 0.000 0.267 423 T C 1.823 176.585 174.700 0.103 0.000 1.039 423 T CA 1.567 63.717 62.100 0.083 0.000 1.142 423 T CB -0.418 68.485 68.868 0.057 0.000 0.866 423 T HN 0.495 nan 8.240 nan 0.000 0.444 424 N N 1.249 119.995 118.700 0.077 0.000 2.188 424 N HA 0.030 4.770 4.740 0.001 0.000 0.184 424 N C 1.827 177.400 175.510 0.106 0.000 1.018 424 N CA 0.817 53.914 53.050 0.079 0.000 0.858 424 N CB -0.495 38.027 38.487 0.059 0.000 0.989 424 N HN 0.352 nan 8.380 nan 0.000 0.426 425 L N -0.330 120.958 121.223 0.110 0.000 2.156 425 L HA -0.106 4.235 4.340 0.001 0.000 0.208 425 L C 2.277 179.275 176.870 0.215 0.000 1.095 425 L CA 0.949 55.869 54.840 0.132 0.000 0.770 425 L CB -0.436 41.665 42.059 0.071 0.000 0.914 425 L HN 0.167 nan 8.230 nan 0.000 0.439 426 H N 0.177 119.296 119.070 0.082 0.000 2.389 426 H HA -0.095 4.462 4.556 0.001 0.000 0.299 426 H C 2.404 177.832 175.328 0.167 0.000 1.081 426 H CA 1.443 57.565 56.048 0.123 0.000 1.345 426 H CB 0.120 29.924 29.762 0.070 0.000 1.393 426 H HN 0.057 nan 8.280 nan 0.000 0.520 427 R N -0.269 120.299 120.500 0.114 0.000 2.081 427 R HA -0.108 4.233 4.340 0.001 0.000 0.235 427 R C 2.193 178.532 176.300 0.063 0.000 1.131 427 R CA 1.606 57.732 56.100 0.043 0.000 0.960 427 R CB -0.081 30.256 30.300 0.062 0.000 0.856 427 R HN 0.289 nan 8.270 nan 0.000 0.436 428 S N 0.260 116.036 115.700 0.127 0.000 2.368 428 S HA -0.173 4.297 4.470 0.001 0.000 0.225 428 S C 1.359 176.112 174.600 0.255 0.000 1.030 428 S CA 1.118 59.415 58.200 0.163 0.000 0.999 428 S CB -0.512 62.811 63.200 0.205 0.000 0.844 428 S HN 0.541 nan 8.310 nan 0.000 0.459 429 W N 2.086 123.432 121.300 0.077 0.000 2.342 429 W HA -0.107 4.554 4.660 0.001 0.000 0.297 429 W C 1.374 177.905 176.519 0.021 0.000 1.213 429 W CA 1.067 58.451 57.345 0.065 0.000 1.251 429 W CB -0.235 29.236 29.460 0.019 0.000 1.136 429 W HN 0.283 nan 8.180 nan 0.000 0.526 430 L N 0.216 121.426 121.223 -0.021 0.000 2.270 430 L HA -0.115 4.226 4.340 0.001 0.000 0.210 430 L C 1.632 178.427 176.870 -0.125 0.000 1.104 430 L CA 1.005 55.756 54.840 -0.147 0.000 0.804 430 L CB -0.703 41.267 42.059 -0.149 0.000 0.937 430 L HN -0.087 nan 8.230 nan 0.000 0.450 431 N N -1.239 117.418 118.700 -0.072 0.000 2.415 431 N HA 0.006 4.747 4.740 0.001 0.000 0.176 431 N C -0.063 175.386 175.510 -0.102 0.000 1.042 431 N CA 0.264 53.269 53.050 -0.075 0.000 0.902 431 N CB 0.621 39.081 38.487 -0.046 0.000 0.986 431 N HN -0.062 nan 8.380 nan 0.000 0.447 432 V N 3.118 122.961 119.914 -0.119 0.000 2.347 432 V HA 0.306 4.426 4.120 0.001 0.000 0.280 432 V C -2.280 173.675 176.094 -0.232 0.000 1.021 432 V CA -1.822 60.352 62.300 -0.210 0.000 0.847 432 V CB 1.431 33.052 31.823 -0.337 0.000 0.990 432 V HN 0.030 nan 8.190 nan 0.000 0.444 433 P HA 0.205 nan 4.420 nan 0.000 0.274 433 P C -0.658 176.538 177.300 -0.173 0.000 1.291 433 P CA -0.106 62.896 63.100 -0.164 0.000 0.815 433 P CB 0.056 31.678 31.700 -0.130 0.000 0.897 434 H N 1.112 120.041 119.070 -0.235 0.000 2.580 434 H HA 0.384 4.941 4.556 0.001 0.000 0.322 434 H C 0.376 175.514 175.328 -0.316 0.000 1.082 434 H CA -0.315 55.580 56.048 -0.256 0.000 1.383 434 H CB 0.850 30.500 29.762 -0.188 0.000 1.450 434 H HN 0.099 nan 8.280 nan 0.000 0.505 435 V N 2.998 122.627 119.914 -0.474 0.000 2.823 435 V HA 0.427 4.547 4.120 0.001 0.000 0.312 435 V C -0.005 175.724 176.094 -0.609 0.000 1.072 435 V CA -0.804 61.148 62.300 -0.579 0.000 0.937 435 V CB 2.391 33.692 31.823 -0.870 0.000 1.013 435 V HN 0.828 nan 8.190 nan 0.000 0.430 436 T N 3.017 117.329 114.554 -0.402 0.000 2.841 436 T HA 0.547 4.898 4.350 0.001 0.000 0.283 436 T C -0.818 173.584 174.700 -0.496 0.000 1.000 436 T CA -0.450 61.367 62.100 -0.472 0.000 0.977 436 T CB 1.608 70.106 68.868 -0.616 0.000 0.979 436 T HN 0.649 nan 8.240 nan 0.000 0.446 437 Q N 2.391 121.982 119.800 -0.348 0.000 2.322 437 Q HA 0.612 4.952 4.340 0.001 0.000 0.265 437 Q C -1.855 173.981 176.000 -0.273 0.000 0.985 437 Q CA -0.538 55.167 55.803 -0.162 0.000 0.849 437 Q CB 0.509 29.309 28.738 0.103 0.000 1.274 437 Q HN 0.528 nan 8.270 nan 0.000 0.449 438 F N 2.017 122.009 119.950 0.070 0.000 2.470 438 F HA 0.727 5.255 4.527 0.001 0.000 0.329 438 F C 0.343 176.182 175.800 0.064 0.000 1.072 438 F CA -0.675 57.358 58.000 0.056 0.000 0.989 438 F CB 1.925 40.951 39.000 0.043 0.000 1.193 438 F HN 0.602 nan 8.300 nan 0.000 0.481 439 E N -0.021 120.325 120.200 0.243 0.000 2.437 439 E HA 0.637 4.987 4.350 0.001 0.000 0.280 439 E C -1.788 174.894 176.600 0.137 0.000 1.044 439 E CA -0.691 55.805 56.400 0.160 0.000 0.826 439 E CB 2.088 31.862 29.700 0.124 0.000 1.358 439 E HN 0.391 nan 8.360 nan 0.000 0.459 440 S N 0.237 115.998 115.700 0.102 0.000 2.557 440 S HA 0.877 5.348 4.470 0.001 0.000 0.291 440 S C -1.232 173.410 174.600 0.071 0.000 1.116 440 S CA -0.302 57.950 58.200 0.087 0.000 0.992 440 S CB 1.550 64.796 63.200 0.076 0.000 1.028 440 S HN 0.661 nan 8.310 nan 0.000 0.484 441 A N 1.798 124.656 122.820 0.065 0.000 2.325 441 A HA 0.640 4.961 4.320 0.001 0.000 0.333 441 A C -0.683 176.928 177.584 0.045 0.000 1.155 441 A CA -0.631 51.435 52.037 0.048 0.000 0.814 441 A CB 0.655 19.680 19.000 0.042 0.000 1.206 441 A HN 0.681 nan 8.150 nan 0.000 0.482 442 D N 2.347 122.768 120.400 0.036 0.000 2.365 442 D HA 0.278 4.919 4.640 0.001 0.000 0.237 442 D C 0.417 176.735 176.300 0.029 0.000 1.190 442 D CA -0.149 53.872 54.000 0.035 0.000 0.867 442 D CB 0.375 41.193 40.800 0.031 0.000 1.050 442 D HN 0.462 nan 8.370 nan 0.000 0.491 443 I N 0.787 121.378 120.570 0.035 0.000 3.856 443 I HA 0.156 4.327 4.170 0.001 0.000 0.333 443 I C 1.236 177.375 176.117 0.037 0.000 1.525 443 I CA -0.559 60.761 61.300 0.035 0.000 1.173 443 I CB 0.275 38.301 38.000 0.044 0.000 1.175 443 I HN -0.027 nan 8.210 nan 0.000 0.424 444 T N 0.919 115.493 114.554 0.032 0.000 2.635 444 T HA -0.140 4.210 4.350 0.001 0.000 0.267 444 T C 1.727 176.448 174.700 0.035 0.000 1.040 444 T CA 1.942 64.061 62.100 0.032 0.000 1.156 444 T CB -0.114 68.770 68.868 0.027 0.000 0.863 444 T HN 0.440 nan 8.240 nan 0.000 0.430 445 E N 0.913 121.130 120.200 0.028 0.000 2.107 445 E HA 0.065 4.415 4.350 0.001 0.000 0.191 445 E C 2.289 178.925 176.600 0.060 0.000 0.982 445 E CA 0.234 56.654 56.400 0.032 0.000 0.809 445 E CB -0.613 29.090 29.700 0.005 0.000 0.756 445 E HN 0.309 nan 8.360 nan 0.000 0.459 446 L N 1.152 122.406 121.223 0.052 0.000 2.042 446 L HA -0.237 4.104 4.340 0.001 0.000 0.210 446 L C 2.338 179.292 176.870 0.140 0.000 1.076 446 L CA 1.824 56.718 54.840 0.091 0.000 0.749 446 L CB -0.308 41.784 42.059 0.055 0.000 0.893 446 L HN 0.114 nan 8.230 nan 0.000 0.432 447 E N -0.012 120.243 120.200 0.090 0.000 2.077 447 E HA -0.176 4.175 4.350 0.001 0.000 0.193 447 E C 2.053 178.695 176.600 0.070 0.000 0.989 447 E CA 1.632 58.076 56.400 0.073 0.000 0.800 447 E CB -0.115 29.615 29.700 0.051 0.000 0.746 447 E HN 0.464 nan 8.360 nan 0.000 0.452 448 A N -0.067 122.800 122.820 0.078 0.000 1.933 448 A HA -0.125 4.196 4.320 0.001 0.000 0.218 448 A C 2.166 179.816 177.584 0.111 0.000 1.175 448 A CA 1.385 53.464 52.037 0.070 0.000 0.628 448 A CB -0.951 18.089 19.000 0.066 0.000 0.814 448 A HN 0.483 nan 8.150 nan 0.000 0.444 449 F N 0.643 120.589 119.950 -0.008 0.000 2.102 449 F HA -0.159 4.368 4.527 0.001 0.000 0.298 449 F C 2.328 178.122 175.800 -0.009 0.000 1.105 449 F CA 2.032 60.026 58.000 -0.010 0.000 1.239 449 F CB -0.351 38.641 39.000 -0.015 0.000 0.991 449 F HN 0.186 nan 8.300 nan 0.000 0.474 450 R N 0.129 120.601 120.500 -0.046 0.000 2.083 450 R HA -0.155 4.186 4.340 0.001 0.000 0.237 450 R C 2.196 178.380 176.300 -0.193 0.000 1.137 450 R CA 2.026 58.018 56.100 -0.181 0.000 0.951 450 R CB -0.813 29.481 30.300 -0.009 0.000 0.851 450 R HN 0.336 nan 8.270 nan 0.000 0.434 451 V N 0.764 120.619 119.914 -0.098 0.000 2.427 451 V HA -0.177 3.944 4.120 0.001 0.000 0.248 451 V C 2.370 178.406 176.094 -0.096 0.000 1.051 451 V CA 1.801 64.056 62.300 -0.075 0.000 1.048 451 V CB -0.306 31.500 31.823 -0.027 0.000 0.666 451 V HN 0.534 nan 8.190 nan 0.000 0.456 452 A N -1.105 121.650 122.820 -0.108 0.000 1.968 452 A HA -0.148 4.173 4.320 0.001 0.000 0.217 452 A C 1.930 179.415 177.584 -0.166 0.000 1.169 452 A CA 0.940 52.917 52.037 -0.099 0.000 0.638 452 A CB -0.251 18.720 19.000 -0.048 0.000 0.812 452 A HN 0.520 nan 8.150 nan 0.000 0.446 453 Q N -0.461 119.150 119.800 -0.316 0.000 2.373 453 Q HA 0.031 4.372 4.340 0.001 0.000 0.206 453 Q C 1.915 177.795 176.000 -0.201 0.000 0.942 453 Q CA 0.978 56.590 55.803 -0.317 0.000 0.953 453 Q CB -0.705 27.690 28.738 -0.572 0.000 1.022 453 Q HN 0.788 nan 8.270 nan 0.000 0.502 454 K N 0.889 121.199 120.400 -0.150 0.000 2.152 454 K HA -0.035 4.285 4.320 0.001 0.000 0.206 454 K C 2.075 178.630 176.600 -0.075 0.000 1.048 454 K CA 1.433 57.661 56.287 -0.099 0.000 0.933 454 K CB -0.808 31.648 32.500 -0.073 0.000 0.721 454 K HN 0.337 nan 8.250 nan 0.000 0.447 455 A N 0.652 123.431 122.820 -0.069 0.000 1.877 455 A HA 0.010 4.330 4.320 0.001 0.000 0.216 455 A C 2.602 180.158 177.584 -0.047 0.000 1.186 455 A CA 1.847 53.855 52.037 -0.049 0.000 0.620 455 A CB -0.522 18.453 19.000 -0.042 0.000 0.822 455 A HN 0.333 nan 8.150 nan 0.000 0.443 456 V N -0.001 119.878 119.914 -0.059 0.000 2.295 456 V HA -0.244 3.877 4.120 0.001 0.000 0.246 456 V C 3.068 179.133 176.094 -0.047 0.000 1.049 456 V CA 1.941 64.212 62.300 -0.049 0.000 1.024 456 V CB -1.453 30.335 31.823 -0.058 0.000 0.648 456 V HN 0.617 nan 8.190 nan 0.000 0.447 457 A N 0.453 123.234 122.820 -0.065 0.000 1.892 457 A HA -0.290 4.031 4.320 0.001 0.000 0.218 457 A C 2.487 180.047 177.584 -0.039 0.000 1.188 457 A CA 3.174 55.178 52.037 -0.055 0.000 0.631 457 A CB -0.868 18.089 19.000 -0.072 0.000 0.822 457 A HN 0.552 nan 8.150 nan 0.000 0.447 458 K N -0.962 119.415 120.400 -0.038 0.000 2.057 458 K HA -0.100 4.220 4.320 0.001 0.000 0.207 458 K C 2.402 178.989 176.600 -0.022 0.000 1.049 458 K CA 2.656 58.926 56.287 -0.028 0.000 0.931 458 K CB -1.562 30.922 32.500 -0.026 0.000 0.714 458 K HN 0.815 nan 8.250 nan 0.000 0.440 459 K N 0.388 120.775 120.400 -0.022 0.000 2.097 459 K HA 0.294 4.615 4.320 0.001 0.000 0.206 459 K C 2.502 179.094 176.600 -0.013 0.000 1.049 459 K CA 1.713 57.991 56.287 -0.016 0.000 0.933 459 K CB -1.044 31.447 32.500 -0.016 0.000 0.717 459 K HN 0.851 nan 8.250 nan 0.000 0.442 460 A N -0.740 122.071 122.820 -0.016 0.000 2.238 460 A HA 0.441 4.762 4.320 0.001 0.000 0.208 460 A C 2.161 179.739 177.584 -0.010 0.000 1.177 460 A CA 1.155 53.186 52.037 -0.011 0.000 0.804 460 A CB -0.749 18.244 19.000 -0.012 0.000 0.823 460 A HN 1.621 nan 8.150 nan 0.000 0.482 461 G N -1.178 107.614 108.800 -0.012 0.000 2.184 461 G HA2 -0.219 3.741 3.960 0.001 0.000 0.264 461 G HA3 -0.219 3.741 3.960 0.001 0.000 0.264 461 G C 0.510 175.403 174.900 -0.012 0.000 0.975 461 G CA 0.871 45.965 45.100 -0.010 0.000 0.642 461 G HN 1.727 nan 8.290 nan 0.000 0.536 462 V N -2.849 117.055 119.914 -0.016 0.000 2.973 462 V HA 0.858 4.979 4.120 0.001 0.000 0.314 462 V C 0.285 176.364 176.094 -0.026 0.000 1.066 462 V CA -0.895 61.394 62.300 -0.019 0.000 1.021 462 V CB 1.933 33.744 31.823 -0.020 0.000 1.076 462 V HN 0.357 nan 8.190 nan 0.000 0.462 463 K N 1.861 122.244 120.400 -0.028 0.000 2.274 463 K HA 0.607 4.928 4.320 0.001 0.000 0.262 463 K C -1.344 175.232 176.600 -0.040 0.000 0.961 463 K CA -0.858 55.409 56.287 -0.033 0.000 0.833 463 K CB 1.685 34.168 32.500 -0.028 0.000 1.102 463 K HN 0.805 nan 8.250 nan 0.000 0.436 464 L N 5.150 126.344 121.223 -0.049 0.000 2.255 464 L HA 0.288 4.629 4.340 0.001 0.000 0.289 464 L C 0.001 176.847 176.870 -0.039 0.000 1.046 464 L CA 0.244 55.055 54.840 -0.049 0.000 0.816 464 L CB 0.846 42.861 42.059 -0.074 0.000 1.197 464 L HN 0.832 nan 8.230 nan 0.000 0.427 465 T N 0.742 115.277 114.554 -0.031 0.000 2.906 465 T HA 0.207 4.558 4.350 0.001 0.000 0.283 465 T C 0.935 175.635 174.700 0.001 0.000 1.098 465 T CA 0.049 62.139 62.100 -0.016 0.000 0.960 465 T CB 0.666 69.522 68.868 -0.020 0.000 1.776 465 T HN 0.210 nan 8.240 nan 0.000 0.594 466 V N 0.167 120.092 119.914 0.018 0.000 3.129 466 V HA 0.137 4.258 4.120 0.001 0.000 0.259 466 V C 2.178 178.289 176.094 0.028 0.000 1.116 466 V CA 0.700 63.021 62.300 0.036 0.000 1.127 466 V CB -0.923 30.932 31.823 0.054 0.000 0.742 466 V HN 0.719 nan 8.190 nan 0.000 0.474 467 L N 1.375 122.597 121.223 -0.002 0.000 1.994 467 L HA -0.025 4.316 4.340 0.001 0.000 0.208 467 L C 0.090 176.935 176.870 -0.043 0.000 1.071 467 L CA 2.198 57.019 54.840 -0.032 0.000 0.745 467 L CB -1.571 40.419 42.059 -0.114 0.000 0.892 467 L HN 0.327 nan 8.230 nan 0.000 0.431 468 P HA -0.206 nan 4.420 nan 0.000 0.217 468 P C 1.887 179.195 177.300 0.014 0.000 1.148 468 P CA 1.549 64.634 63.100 -0.025 0.000 0.828 468 P CB 0.022 31.707 31.700 -0.024 0.000 0.783 469 L N -1.561 119.679 121.223 0.029 0.000 2.072 469 L HA -0.117 4.223 4.340 0.001 0.000 0.205 469 L C 2.629 179.518 176.870 0.032 0.000 1.079 469 L CA 0.816 55.680 54.840 0.041 0.000 0.752 469 L CB -0.994 41.104 42.059 0.064 0.000 0.906 469 L HN -0.085 nan 8.230 nan 0.000 0.436 470 L N -0.340 120.910 121.223 0.044 0.000 2.017 470 L HA -0.196 4.145 4.340 0.001 0.000 0.208 470 L C 2.416 179.332 176.870 0.076 0.000 1.073 470 L CA 1.763 56.643 54.840 0.068 0.000 0.745 470 L CB -0.978 41.139 42.059 0.097 0.000 0.894 470 L HN 0.182 nan 8.230 nan 0.000 0.432 471 L N -1.005 120.259 121.223 0.068 0.000 2.012 471 L HA -0.260 4.081 4.340 0.001 0.000 0.210 471 L C 2.716 179.622 176.870 0.061 0.000 1.073 471 L CA 1.272 56.161 54.840 0.080 0.000 0.748 471 L CB -0.547 41.543 42.059 0.052 0.000 0.891 471 L HN 0.229 nan 8.230 nan 0.000 0.431 472 K N -0.050 120.373 120.400 0.039 0.000 2.009 472 K HA -0.212 4.108 4.320 0.001 0.000 0.210 472 K C 2.140 178.752 176.600 0.020 0.000 1.049 472 K CA 1.756 58.060 56.287 0.028 0.000 0.929 472 K CB -0.356 32.148 32.500 0.007 0.000 0.714 472 K HN 0.323 nan 8.250 nan 0.000 0.440 473 A N 0.809 123.626 122.820 -0.004 0.000 1.902 473 A HA -0.188 4.132 4.320 0.001 0.000 0.217 473 A C 2.641 180.210 177.584 -0.024 0.000 1.181 473 A CA 1.792 53.811 52.037 -0.030 0.000 0.623 473 A CB -0.961 18.007 19.000 -0.053 0.000 0.818 473 A HN 0.453 nan 8.150 nan 0.000 0.443 474 C N -1.004 118.282 119.300 -0.022 0.000 2.425 474 C HA 0.095 4.555 4.460 0.001 0.000 0.277 474 C C 3.293 178.220 174.990 -0.104 0.000 1.280 474 C CA 0.613 59.577 59.018 -0.090 0.000 1.744 474 C CB -1.367 26.364 27.740 -0.016 0.000 1.989 474 C HN 0.701 nan 8.230 nan 0.000 0.491 475 A N -0.583 122.228 122.820 -0.015 0.000 1.902 475 A HA -0.226 4.095 4.320 0.001 0.000 0.217 475 A C 1.982 179.570 177.584 0.006 0.000 1.181 475 A CA 1.767 53.803 52.037 -0.001 0.000 0.623 475 A CB -0.950 18.081 19.000 0.051 0.000 0.818 475 A HN 0.670 nan 8.150 nan 0.000 0.443 476 Y N 0.212 120.454 120.300 -0.097 0.000 2.145 476 Y HA -0.132 4.418 4.550 0.001 0.000 0.286 476 Y C 1.970 177.787 175.900 -0.139 0.000 1.145 476 Y CA 1.860 59.899 58.100 -0.102 0.000 1.148 476 Y CB -0.251 38.149 38.460 -0.101 0.000 0.981 476 Y HN 0.205 nan 8.280 nan 0.000 0.507 477 L N -0.821 120.334 121.223 -0.112 0.000 2.141 477 L HA -0.199 4.142 4.340 0.001 0.000 0.209 477 L C 2.091 178.822 176.870 -0.232 0.000 1.094 477 L CA 0.503 55.166 54.840 -0.296 0.000 0.763 477 L CB -0.405 41.329 42.059 -0.542 0.000 0.908 477 L HN 0.287 nan 8.230 nan 0.000 0.437 478 L N -0.284 120.840 121.223 -0.166 0.000 2.291 478 L HA -0.156 4.185 4.340 0.001 0.000 0.214 478 L C 2.305 179.117 176.870 -0.096 0.000 1.120 478 L CA 1.632 56.414 54.840 -0.097 0.000 0.799 478 L CB -0.599 41.366 42.059 -0.157 0.000 0.925 478 L HN 0.156 nan 8.230 nan 0.000 0.446 479 K N -1.045 119.262 120.400 -0.155 0.000 2.186 479 K HA -0.097 4.223 4.320 0.001 0.000 0.202 479 K C 1.832 178.315 176.600 -0.196 0.000 1.052 479 K CA 0.600 56.789 56.287 -0.163 0.000 0.965 479 K CB 0.144 32.533 32.500 -0.184 0.000 0.746 479 K HN 0.301 nan 8.250 nan 0.000 0.457 480 E N 0.866 120.897 120.200 -0.282 0.000 2.152 480 E HA -0.071 4.280 4.350 0.001 0.000 0.192 480 E C 0.079 176.614 176.600 -0.108 0.000 0.983 480 E CA 0.620 56.874 56.400 -0.244 0.000 0.818 480 E CB 0.351 29.840 29.700 -0.352 0.000 0.758 480 E HN 0.154 nan 8.360 nan 0.000 0.467 481 L N 2.207 123.405 121.223 -0.042 0.000 2.581 481 L HA 0.269 4.610 4.340 0.001 0.000 0.241 481 L C -1.877 175.092 176.870 0.164 0.000 1.265 481 L CA -1.335 53.565 54.840 0.100 0.000 0.954 481 L CB 1.276 43.443 42.059 0.181 0.000 1.269 481 L HN -0.022 nan 8.230 nan 0.000 0.475 482 P HA -0.154 nan 4.420 nan 0.000 0.222 482 P C 0.583 177.901 177.300 0.031 0.000 1.147 482 P CA 0.963 64.079 63.100 0.026 0.000 0.790 482 P CB 0.495 32.183 31.700 -0.019 0.000 0.780 483 D N -0.496 119.925 120.400 0.035 0.000 2.190 483 D HA -0.138 4.502 4.640 0.001 0.000 0.200 483 D C 1.575 177.775 176.300 -0.166 0.000 0.992 483 D CA 0.985 54.933 54.000 -0.086 0.000 0.854 483 D CB -0.854 39.846 40.800 -0.165 0.000 0.936 483 D HN 0.230 nan 8.370 nan 0.000 0.462 484 F N -0.062 119.852 119.950 -0.060 0.000 2.558 484 F HA 0.008 4.536 4.527 0.001 0.000 0.298 484 F C 1.335 177.115 175.800 -0.034 0.000 1.119 484 F CA 0.310 58.268 58.000 -0.071 0.000 1.451 484 F CB -0.069 38.859 39.000 -0.120 0.000 1.091 484 F HN -0.182 nan 8.300 nan 0.000 0.563 485 N N 0.565 119.319 118.700 0.090 0.000 3.131 485 N HA 0.123 4.864 4.740 0.001 0.000 0.312 485 N C -0.657 174.810 175.510 -0.071 0.000 1.433 485 N CA -0.070 52.975 53.050 -0.008 0.000 1.141 485 N CB -0.087 38.362 38.487 -0.062 0.000 1.431 485 N HN 0.147 nan 8.380 nan 0.000 0.523 486 S N -1.590 114.074 115.700 -0.060 0.000 2.672 486 S HA 0.768 5.239 4.470 0.001 0.000 0.271 486 S C -1.127 173.437 174.600 -0.059 0.000 1.171 486 S CA -0.684 57.468 58.200 -0.080 0.000 0.817 486 S CB 1.314 64.466 63.200 -0.081 0.000 1.150 486 S HN -0.008 nan 8.310 nan 0.000 0.478 487 S N 0.117 115.788 115.700 -0.050 0.000 2.556 487 S HA 0.622 5.093 4.470 0.001 0.000 0.271 487 S C -1.583 172.995 174.600 -0.038 0.000 1.135 487 S CA -0.705 57.473 58.200 -0.037 0.000 0.858 487 S CB 1.359 64.551 63.200 -0.014 0.000 1.114 487 S HN 0.896 nan 8.310 nan 0.000 0.468 488 L N 2.992 124.191 121.223 -0.040 0.000 2.361 488 L HA 0.602 4.943 4.340 0.001 0.000 0.278 488 L C 0.562 177.417 176.870 -0.025 0.000 1.113 488 L CA 0.091 54.908 54.840 -0.039 0.000 0.849 488 L CB -0.114 41.917 42.059 -0.046 0.000 1.155 488 L HN 0.885 nan 8.230 nan 0.000 0.452 489 A N 6.908 129.715 122.820 -0.022 0.000 2.507 489 A HA 0.306 4.627 4.320 0.001 0.000 0.235 489 A C -1.452 176.124 177.584 -0.013 0.000 1.070 489 A CA -0.542 51.487 52.037 -0.013 0.000 0.768 489 A CB -0.523 18.470 19.000 -0.012 0.000 1.011 489 A HN 0.806 nan 8.150 nan 0.000 0.502 490 P HA -0.110 nan 4.420 nan 0.000 0.220 490 P C 1.387 178.680 177.300 -0.012 0.000 1.148 490 P CA 1.619 64.714 63.100 -0.009 0.000 0.803 490 P CB -0.061 31.637 31.700 -0.003 0.000 0.782 491 S N -1.179 114.514 115.700 -0.012 0.000 2.465 491 S HA 0.000 4.471 4.470 0.001 0.000 0.241 491 S C 1.973 176.562 174.600 -0.019 0.000 1.000 491 S CA 1.007 59.198 58.200 -0.013 0.000 0.964 491 S CB -1.630 61.562 63.200 -0.012 0.000 0.763 491 S HN 0.340 nan 8.310 nan 0.000 0.512 492 G N 0.065 108.852 108.800 -0.023 0.000 2.184 492 G HA2 -0.320 3.640 3.960 0.001 0.000 0.264 492 G HA3 -0.320 3.640 3.960 0.001 0.000 0.264 492 G C 0.700 175.581 174.900 -0.030 0.000 0.975 492 G CA 0.900 45.983 45.100 -0.029 0.000 0.642 492 G HN 1.153 nan 8.290 nan 0.000 0.536 493 Q N -1.257 118.527 119.800 -0.026 0.000 2.179 493 Q HA 0.864 5.205 4.340 0.001 0.000 0.213 493 Q C 0.738 176.723 176.000 -0.025 0.000 0.833 493 Q CA 1.593 57.380 55.803 -0.026 0.000 0.990 493 Q CB 0.579 29.305 28.738 -0.021 0.000 1.132 493 Q HN 2.477 nan 8.270 nan 0.000 0.493 494 A N -0.363 122.442 122.820 -0.026 0.000 2.612 494 A HA 0.810 5.131 4.320 0.001 0.000 0.293 494 A C -1.768 175.798 177.584 -0.030 0.000 1.075 494 A CA -0.524 51.497 52.037 -0.026 0.000 0.680 494 A CB 1.191 20.179 19.000 -0.019 0.000 1.279 494 A HN 0.350 nan 8.150 nan 0.000 0.411 495 L N 0.753 121.956 121.223 -0.033 0.000 2.325 495 L HA 0.605 4.946 4.340 0.001 0.000 0.278 495 L C -0.495 176.356 176.870 -0.031 0.000 1.023 495 L CA -0.035 54.782 54.840 -0.040 0.000 0.811 495 L CB 1.629 43.657 42.059 -0.051 0.000 1.249 495 L HN 0.580 nan 8.230 nan 0.000 0.431 496 I N 2.885 123.437 120.570 -0.030 0.000 2.330 496 I HA 0.334 4.505 4.170 0.001 0.000 0.286 496 I C 0.037 176.129 176.117 -0.042 0.000 1.025 496 I CA -0.538 60.749 61.300 -0.021 0.000 1.197 496 I CB 0.876 38.874 38.000 -0.004 0.000 1.358 496 I HN 0.478 nan 8.210 nan 0.000 0.467 497 R N 5.735 126.208 120.500 -0.045 0.000 2.267 497 R HA 0.255 4.595 4.340 0.001 0.000 0.319 497 R C -0.475 175.768 176.300 -0.096 0.000 1.067 497 R CA -0.186 55.872 56.100 -0.070 0.000 0.936 497 R CB 0.588 30.856 30.300 -0.053 0.000 1.006 497 R HN 0.403 nan 8.270 nan 0.000 0.452 498 K N 3.178 123.460 120.400 -0.198 0.000 2.234 498 K HA 0.140 4.461 4.320 0.001 0.000 0.282 498 K C 0.343 176.764 176.600 -0.298 0.000 1.039 498 K CA -0.576 55.480 56.287 -0.386 0.000 0.928 498 K CB 1.227 33.240 32.500 -0.812 0.000 1.039 498 K HN 0.239 nan 8.250 nan 0.000 0.470 499 K N 2.035 122.373 120.400 -0.104 0.000 2.444 499 K HA 0.036 4.357 4.320 0.001 0.000 0.193 499 K C 0.077 176.692 176.600 0.025 0.000 1.024 499 K CA 0.386 56.662 56.287 -0.018 0.000 1.077 499 K CB -0.064 32.471 32.500 0.058 0.000 0.833 499 K HN 0.509 nan 8.250 nan 0.000 0.517 500 Y N -2.417 117.825 120.300 -0.097 0.000 2.496 500 Y HA 0.604 5.155 4.550 0.001 0.000 0.331 500 Y C 0.045 175.815 175.900 -0.216 0.000 1.140 500 Y CA -1.726 56.277 58.100 -0.163 0.000 1.166 500 Y CB 0.899 39.196 38.460 -0.271 0.000 1.249 500 Y HN -0.339 nan 8.280 nan 0.000 0.479 501 V N 2.698 122.589 119.914 -0.039 0.000 2.305 501 V HA 0.324 4.445 4.120 0.001 0.000 0.275 501 V C -0.977 175.171 176.094 0.090 0.000 1.020 501 V CA -0.658 61.617 62.300 -0.041 0.000 0.811 501 V CB -0.302 31.526 31.823 0.009 0.000 1.031 501 V HN 0.907 nan 8.190 nan 0.000 0.439 502 H N 4.427 123.637 119.070 0.233 0.000 2.492 502 H HA 0.743 5.300 4.556 0.001 0.000 0.345 502 H C -0.701 174.755 175.328 0.213 0.000 1.136 502 H CA -0.821 55.358 56.048 0.219 0.000 1.202 502 H CB 2.413 32.318 29.762 0.239 0.000 1.524 502 H HN 0.464 nan 8.280 nan 0.000 0.506 503 I N 1.673 122.444 120.570 0.335 0.000 2.545 503 I HA 0.369 4.540 4.170 0.001 0.000 0.292 503 I C 0.422 176.732 176.117 0.322 0.000 1.040 503 I CA -0.726 60.773 61.300 0.330 0.000 1.068 503 I CB 2.228 40.424 38.000 0.328 0.000 1.251 503 I HN 0.682 nan 8.210 nan 0.000 0.424 504 G N 4.529 113.496 108.800 0.277 0.000 2.462 504 G HA2 0.731 4.692 3.960 0.001 0.000 0.319 504 G HA3 0.731 4.692 3.960 0.001 0.000 0.319 504 G C -1.198 173.873 174.900 0.285 0.000 1.171 504 G CA -0.310 44.912 45.100 0.204 0.000 0.920 504 G HN 0.550 nan 8.290 nan 0.000 0.499 505 F N -0.887 119.117 119.950 0.091 0.000 2.601 505 F HA 0.790 5.318 4.527 0.001 0.000 0.309 505 F C -0.089 175.754 175.800 0.071 0.000 1.089 505 F CA -1.932 56.120 58.000 0.087 0.000 0.940 505 F CB 1.367 40.422 39.000 0.091 0.000 1.273 505 F HN 0.688 nan 8.300 nan 0.000 0.450 506 A N 2.551 125.454 122.820 0.138 0.000 2.366 506 A HA 0.671 4.991 4.320 0.001 0.000 0.272 506 A C -0.864 176.762 177.584 0.068 0.000 1.135 506 A CA -0.508 51.561 52.037 0.052 0.000 0.804 506 A CB 0.435 19.504 19.000 0.116 0.000 1.064 506 A HN 0.786 nan 8.150 nan 0.000 0.499 507 V N 2.745 122.643 119.914 -0.027 0.000 2.604 507 V HA 0.310 4.430 4.120 0.001 0.000 0.305 507 V C -0.633 175.470 176.094 0.016 0.000 1.043 507 V CA -0.589 61.718 62.300 0.012 0.000 0.888 507 V CB 2.022 33.816 31.823 -0.047 0.000 0.995 507 V HN 0.994 nan 8.190 nan 0.000 0.429 508 D N 2.842 123.267 120.400 0.042 0.000 2.373 508 D HA 0.532 5.173 4.640 0.001 0.000 0.227 508 D C -0.047 176.267 176.300 0.023 0.000 1.091 508 D CA -0.004 54.018 54.000 0.036 0.000 0.840 508 D CB 1.319 42.157 40.800 0.064 0.000 1.060 508 D HN 0.765 nan 8.370 nan 0.000 0.502 509 T N 1.234 115.793 114.554 0.009 0.000 2.924 509 T HA 0.490 4.840 4.350 0.001 0.000 0.291 509 T C -1.854 172.847 174.700 0.003 0.000 1.045 509 T CA -2.051 60.052 62.100 0.005 0.000 1.015 509 T CB 1.835 70.702 68.868 -0.002 0.000 1.103 509 T HN 0.006 nan 8.240 nan 0.000 0.496 510 P HA -0.067 nan 4.420 nan 0.000 0.217 510 P C 0.550 177.848 177.300 -0.003 0.000 1.151 510 P CA 1.162 64.262 63.100 -0.000 0.000 0.849 510 P CB 0.045 31.745 31.700 -0.000 0.000 0.787 511 D N -1.869 118.529 120.400 -0.004 0.000 2.349 511 D HA 0.272 4.912 4.640 0.001 0.000 0.215 511 D C 1.156 177.452 176.300 -0.006 0.000 1.016 511 D CA 0.876 54.872 54.000 -0.005 0.000 0.870 511 D CB 0.096 40.893 40.800 -0.005 0.000 0.917 511 D HN 0.160 nan 8.370 nan 0.000 0.524 512 G N -0.483 108.313 108.800 -0.006 0.000 2.359 512 G HA2 0.051 4.012 3.960 0.001 0.000 0.303 512 G HA3 0.051 4.012 3.960 0.001 0.000 0.303 512 G C -1.768 173.129 174.900 -0.005 0.000 1.293 512 G CA -1.017 44.080 45.100 -0.006 0.000 0.964 512 G HN 0.119 nan 8.290 nan 0.000 0.531 513 L N 0.022 121.242 121.223 -0.004 0.000 2.349 513 L HA 0.845 5.186 4.340 0.001 0.000 0.275 513 L C -0.138 176.722 176.870 -0.017 0.000 1.115 513 L CA -0.373 54.464 54.840 -0.005 0.000 0.820 513 L CB 0.729 42.791 42.059 0.004 0.000 1.135 513 L HN 0.563 nan 8.230 nan 0.000 0.445 514 L N 5.083 126.285 121.223 -0.035 0.000 2.370 514 L HA 0.574 4.915 4.340 0.001 0.000 0.266 514 L C -0.920 175.889 176.870 -0.102 0.000 1.002 514 L CA -0.935 53.870 54.840 -0.059 0.000 0.818 514 L CB 2.312 44.331 42.059 -0.066 0.000 1.325 514 L HN 0.240 nan 8.230 nan 0.000 0.418 515 V N 2.989 122.836 119.914 -0.111 0.000 2.313 515 V HA 0.225 4.346 4.120 0.001 0.000 0.262 515 V C -2.037 173.932 176.094 -0.209 0.000 1.011 515 V CA -1.369 60.831 62.300 -0.166 0.000 0.858 515 V CB 0.722 32.504 31.823 -0.068 0.000 1.104 515 V HN 0.567 nan 8.190 nan 0.000 0.456 516 P HA 0.043 nan 4.420 nan 0.000 0.267 516 P C -0.443 176.743 177.300 -0.190 0.000 1.201 516 P CA 0.371 63.313 63.100 -0.263 0.000 0.775 516 P CB 1.331 32.833 31.700 -0.330 0.000 0.854 517 V N 3.807 123.707 119.914 -0.023 0.000 2.448 517 V HA 0.323 4.444 4.120 0.001 0.000 0.295 517 V C 0.572 176.748 176.094 0.137 0.000 1.025 517 V CA -0.631 61.722 62.300 0.088 0.000 0.859 517 V CB 1.403 33.274 31.823 0.079 0.000 0.988 517 V HN 0.362 nan 8.190 nan 0.000 0.431 518 I N 5.832 126.536 120.570 0.223 0.000 2.331 518 I HA 0.440 4.611 4.170 0.001 0.000 0.292 518 I C 0.314 176.530 176.117 0.166 0.000 0.998 518 I CA -0.520 60.892 61.300 0.186 0.000 1.267 518 I CB 0.862 38.994 38.000 0.220 0.000 1.386 518 I HN 0.431 nan 8.210 nan 0.000 0.476 519 R N 5.603 126.144 120.500 0.068 0.000 2.410 519 R HA 0.244 4.585 4.340 0.001 0.000 0.288 519 R C 0.072 176.492 176.300 0.200 0.000 1.051 519 R CA -0.521 55.589 56.100 0.018 0.000 1.021 519 R CB 0.397 30.551 30.300 -0.244 0.000 1.032 519 R HN 0.629 nan 8.270 nan 0.000 0.481 520 N N 0.783 119.744 118.700 0.436 0.000 2.714 520 N HA -0.162 4.579 4.740 0.001 0.000 0.253 520 N C 0.928 176.545 175.510 0.177 0.000 1.024 520 N CA 0.524 53.741 53.050 0.278 0.000 0.726 520 N CB -1.027 37.576 38.487 0.193 0.000 0.908 520 N HN 0.338 nan 8.380 nan 0.000 0.542 521 V N 0.778 120.801 119.914 0.183 0.000 2.392 521 V HA -0.280 3.841 4.120 0.001 0.000 0.249 521 V C 2.221 178.375 176.094 0.100 0.000 1.059 521 V CA 2.443 64.823 62.300 0.133 0.000 1.051 521 V CB -0.239 31.669 31.823 0.142 0.000 0.658 521 V HN 0.575 nan 8.190 nan 0.000 0.455 522 D N -0.346 120.111 120.400 0.096 0.000 2.354 522 D HA -0.245 4.396 4.640 0.001 0.000 0.216 522 D C 1.688 178.032 176.300 0.073 0.000 0.970 522 D CA 1.075 55.122 54.000 0.078 0.000 0.905 522 D CB -0.210 40.629 40.800 0.065 0.000 0.903 522 D HN 0.547 nan 8.370 nan 0.000 0.508 523 Q N -0.712 119.133 119.800 0.076 0.000 2.217 523 Q HA 0.208 4.549 4.340 0.001 0.000 0.217 523 Q C -0.024 176.009 176.000 0.055 0.000 0.844 523 Q CA -0.105 55.736 55.803 0.063 0.000 0.957 523 Q CB 0.922 29.700 28.738 0.067 0.000 1.127 523 Q HN 0.145 nan 8.270 nan 0.000 0.503 524 K N 0.033 120.467 120.400 0.056 0.000 2.238 524 K HA 0.471 4.792 4.320 0.001 0.000 0.239 524 K C -0.236 176.388 176.600 0.040 0.000 0.987 524 K CA -0.537 55.778 56.287 0.047 0.000 0.857 524 K CB 1.826 34.357 32.500 0.052 0.000 1.154 524 K HN -0.023 nan 8.250 nan 0.000 0.439 525 S N 0.033 115.754 115.700 0.034 0.000 2.758 525 S HA 0.309 4.779 4.470 0.001 0.000 0.292 525 S C 1.237 175.856 174.600 0.033 0.000 1.131 525 S CA -0.822 57.398 58.200 0.033 0.000 0.997 525 S CB 0.369 63.588 63.200 0.032 0.000 1.111 525 S HN 0.552 nan 8.310 nan 0.000 0.552 526 L N -0.060 121.188 121.223 0.042 0.000 2.083 526 L HA -0.030 4.310 4.340 0.001 0.000 0.209 526 L C 2.197 179.082 176.870 0.024 0.000 1.083 526 L CA 1.124 55.990 54.840 0.043 0.000 0.752 526 L CB -0.685 41.425 42.059 0.085 0.000 0.899 526 L HN 0.628 nan 8.230 nan 0.000 0.433 527 L N -1.037 120.199 121.223 0.021 0.000 2.395 527 L HA -0.098 4.243 4.340 0.001 0.000 0.218 527 L C 2.532 179.406 176.870 0.007 0.000 1.130 527 L CA 0.547 55.390 54.840 0.006 0.000 0.826 527 L CB -0.326 41.735 42.059 0.003 0.000 0.941 527 L HN 0.355 nan 8.230 nan 0.000 0.451 528 Q N 0.217 120.027 119.800 0.015 0.000 2.020 528 Q HA -0.129 4.212 4.340 0.001 0.000 0.198 528 Q C 2.363 178.373 176.000 0.016 0.000 0.974 528 Q CA 1.136 56.950 55.803 0.018 0.000 0.829 528 Q CB -0.146 28.608 28.738 0.026 0.000 0.894 528 Q HN 0.455 nan 8.270 nan 0.000 0.433 529 L N 0.688 121.920 121.223 0.015 0.000 2.042 529 L HA -0.228 4.112 4.340 0.001 0.000 0.210 529 L C 2.576 179.431 176.870 -0.026 0.000 1.076 529 L CA 1.101 55.943 54.840 0.003 0.000 0.749 529 L CB -0.703 41.359 42.059 0.005 0.000 0.893 529 L HN 0.229 nan 8.230 nan 0.000 0.432 530 A N -0.015 122.791 122.820 -0.024 0.000 1.908 530 A HA -0.190 4.130 4.320 0.001 0.000 0.218 530 A C 2.527 180.094 177.584 -0.028 0.000 1.181 530 A CA 1.924 53.938 52.037 -0.038 0.000 0.627 530 A CB -0.708 18.275 19.000 -0.028 0.000 0.818 530 A HN 0.418 nan 8.150 nan 0.000 0.445 531 A N -0.792 122.022 122.820 -0.009 0.000 1.897 531 A HA -0.105 4.215 4.320 0.001 0.000 0.215 531 A C 2.010 179.604 177.584 0.017 0.000 1.181 531 A CA 1.626 53.664 52.037 0.002 0.000 0.620 531 A CB -0.471 18.534 19.000 0.007 0.000 0.821 531 A HN 0.614 nan 8.150 nan 0.000 0.443 532 E N -0.292 119.923 120.200 0.026 0.000 2.106 532 E HA -0.078 4.272 4.350 0.001 0.000 0.192 532 E C 2.202 178.857 176.600 0.092 0.000 0.984 532 E CA 0.809 57.243 56.400 0.057 0.000 0.806 532 E CB -0.201 29.536 29.700 0.062 0.000 0.750 532 E HN 0.565 nan 8.360 nan 0.000 0.458 533 A N 1.262 124.097 122.820 0.026 0.000 1.865 533 A HA -0.185 4.135 4.320 0.001 0.000 0.217 533 A C 2.394 180.038 177.584 0.100 0.000 1.191 533 A CA 1.981 53.994 52.037 -0.041 0.000 0.623 533 A CB -0.901 17.896 19.000 -0.338 0.000 0.826 533 A HN 0.382 nan 8.150 nan 0.000 0.444 534 A N -0.449 122.389 122.820 0.030 0.000 1.902 534 A HA -0.209 4.111 4.320 0.001 0.000 0.217 534 A C 2.107 179.735 177.584 0.073 0.000 1.181 534 A CA 1.896 53.960 52.037 0.046 0.000 0.623 534 A CB -0.587 18.421 19.000 0.012 0.000 0.818 534 A HN 0.694 nan 8.150 nan 0.000 0.443 535 E N 0.083 120.325 120.200 0.069 0.000 2.031 535 E HA -0.189 4.162 4.350 0.001 0.000 0.193 535 E C 1.998 178.648 176.600 0.083 0.000 0.994 535 E CA 1.412 57.849 56.400 0.063 0.000 0.800 535 E CB -0.271 29.460 29.700 0.052 0.000 0.752 535 E HN 0.617 nan 8.360 nan 0.000 0.447 536 L N 0.529 121.832 121.223 0.132 0.000 2.083 536 L HA -0.151 4.189 4.340 0.001 0.000 0.209 536 L C 2.762 179.694 176.870 0.104 0.000 1.083 536 L CA 1.079 55.993 54.840 0.123 0.000 0.752 536 L CB -0.460 41.709 42.059 0.185 0.000 0.899 536 L HN 0.207 nan 8.230 nan 0.000 0.433 537 A N 0.168 123.099 122.820 0.184 0.000 1.898 537 A HA -0.193 4.128 4.320 0.001 0.000 0.216 537 A C 2.421 180.044 177.584 0.065 0.000 1.181 537 A CA 1.858 53.977 52.037 0.136 0.000 0.620 537 A CB -0.733 18.388 19.000 0.202 0.000 0.819 537 A HN 0.429 nan 8.150 nan 0.000 0.442 538 E N 0.523 120.758 120.200 0.058 0.000 2.072 538 E HA -0.196 4.155 4.350 0.001 0.000 0.191 538 E C 1.971 178.586 176.600 0.024 0.000 0.985 538 E CA 1.668 58.088 56.400 0.033 0.000 0.801 538 E CB -0.649 29.068 29.700 0.028 0.000 0.750 538 E HN 0.766 nan 8.360 nan 0.000 0.452 539 K N -0.030 120.385 120.400 0.025 0.000 2.097 539 K HA 0.040 4.361 4.320 0.001 0.000 0.206 539 K C 2.605 179.206 176.600 0.003 0.000 1.049 539 K CA 1.095 57.389 56.287 0.013 0.000 0.933 539 K CB -0.225 32.282 32.500 0.012 0.000 0.717 539 K HN 0.362 nan 8.250 nan 0.000 0.442 540 A N 1.483 124.301 122.820 -0.003 0.000 1.883 540 A HA -0.196 4.125 4.320 0.001 0.000 0.217 540 A C 2.064 179.642 177.584 -0.009 0.000 1.186 540 A CA 1.539 53.565 52.037 -0.019 0.000 0.624 540 A CB -0.429 18.547 19.000 -0.040 0.000 0.822 540 A HN 0.195 nan 8.150 nan 0.000 0.444 541 R N -0.356 120.145 120.500 0.002 0.000 2.148 541 R HA -0.006 4.335 4.340 0.001 0.000 0.227 541 R C 1.591 177.893 176.300 0.003 0.000 1.103 541 R CA 1.249 57.351 56.100 0.004 0.000 0.983 541 R CB -0.141 30.165 30.300 0.010 0.000 0.874 541 R HN 0.450 nan 8.270 nan 0.000 0.451 542 S N 0.401 116.104 115.700 0.004 0.000 2.631 542 S HA 0.070 4.541 4.470 0.001 0.000 0.217 542 S C 0.056 174.657 174.600 0.001 0.000 0.958 542 S CA 0.040 58.242 58.200 0.003 0.000 0.920 542 S CB 0.256 63.459 63.200 0.005 0.000 0.776 542 S HN 0.178 nan 8.310 nan 0.000 0.517 543 K N -0.127 120.272 120.400 -0.002 0.000 3.048 543 K HA -0.228 4.092 4.320 0.001 0.000 0.274 543 K C 0.769 177.368 176.600 -0.003 0.000 1.098 543 K CA 1.376 57.661 56.287 -0.004 0.000 0.807 543 K CB -2.238 30.260 32.500 -0.003 0.000 1.217 543 K HN 0.451 nan 8.250 nan 0.000 0.477 544 K N 0.246 120.645 120.400 -0.002 0.000 2.437 544 K HA 0.348 4.668 4.320 0.001 0.000 0.205 544 K C 0.095 176.694 176.600 -0.002 0.000 1.026 544 K CA 0.272 56.558 56.287 -0.001 0.000 1.153 544 K CB 0.302 32.804 32.500 0.002 0.000 0.863 544 K HN 0.204 nan 8.250 nan 0.000 0.502 545 L N 0.984 122.203 121.223 -0.007 0.000 2.326 545 L HA 0.688 5.029 4.340 0.001 0.000 0.278 545 L C 0.490 177.354 176.870 -0.010 0.000 1.092 545 L CA -0.423 54.410 54.840 -0.010 0.000 0.810 545 L CB 1.614 43.660 42.059 -0.022 0.000 1.153 545 L HN 0.207 nan 8.230 nan 0.000 0.439 546 G N 2.950 111.745 108.800 -0.009 0.000 2.415 546 G HA2 0.504 4.465 3.960 0.001 0.000 0.327 546 G HA3 0.504 4.465 3.960 0.001 0.000 0.327 546 G C 0.700 175.595 174.900 -0.009 0.000 1.182 546 G CA -0.132 44.963 45.100 -0.008 0.000 0.924 546 G HN 1.093 nan 8.290 nan 0.000 0.470 547 A N 1.953 124.769 122.820 -0.008 0.000 2.038 547 A HA -0.282 4.039 4.320 0.001 0.000 0.224 547 A C 2.039 179.620 177.584 -0.006 0.000 1.190 547 A CA 2.694 54.727 52.037 -0.006 0.000 0.668 547 A CB -0.548 18.451 19.000 -0.002 0.000 0.820 547 A HN 0.726 nan 8.150 nan 0.000 0.474 548 D N 0.037 120.432 120.400 -0.008 0.000 2.126 548 D HA -0.123 4.517 4.640 0.001 0.000 0.190 548 D C 1.669 177.959 176.300 -0.016 0.000 1.001 548 D CA 1.995 55.987 54.000 -0.012 0.000 0.841 548 D CB -0.363 40.429 40.800 -0.014 0.000 0.949 548 D HN 0.444 nan 8.370 nan 0.000 0.446 549 A N -0.825 121.986 122.820 -0.016 0.000 2.276 549 A HA 0.200 4.521 4.320 0.001 0.000 0.212 549 A C 1.291 178.864 177.584 -0.019 0.000 1.230 549 A CA 0.089 52.115 52.037 -0.017 0.000 0.844 549 A CB -0.448 18.543 19.000 -0.014 0.000 0.860 549 A HN 0.336 nan 8.150 nan 0.000 0.486 550 M N -0.312 119.281 119.600 -0.012 0.000 2.911 550 M HA 0.243 4.724 4.480 0.001 0.000 0.381 550 M C -0.530 175.779 176.300 0.014 0.000 1.287 550 M CA 0.241 55.536 55.300 -0.009 0.000 0.858 550 M CB 0.713 33.302 32.600 -0.018 0.000 1.385 550 M HN 0.310 nan 8.290 nan 0.000 0.504 551 Q N -0.653 119.162 119.800 0.025 0.000 2.423 551 Q HA 0.614 4.954 4.340 0.001 0.000 0.278 551 Q C 0.540 176.592 176.000 0.086 0.000 1.097 551 Q CA -0.224 55.606 55.803 0.046 0.000 0.809 551 Q CB 2.519 31.275 28.738 0.029 0.000 1.391 551 Q HN 0.546 nan 8.270 nan 0.000 0.428 552 G N 0.413 109.293 108.800 0.134 0.000 2.147 552 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 552 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 552 G C 0.098 175.230 174.900 0.387 0.000 1.005 552 G CA 0.125 45.371 45.100 0.243 0.000 0.713 552 G HN 0.774 nan 8.290 nan 0.000 0.515 553 A N -1.268 121.711 122.820 0.265 0.000 2.407 553 A HA 0.558 4.879 4.320 0.001 0.000 0.248 553 A C 1.476 179.197 177.584 0.229 0.000 1.082 553 A CA 0.572 52.770 52.037 0.268 0.000 0.785 553 A CB 0.479 19.591 19.000 0.186 0.000 1.020 553 A HN 1.064 nan 8.150 nan 0.000 0.489 554 C N -0.071 119.357 119.300 0.212 0.000 2.912 554 C HA 0.521 4.982 4.460 0.001 0.000 0.274 554 C C 0.114 175.262 174.990 0.263 0.000 1.248 554 C CA -0.063 59.039 59.018 0.141 0.000 1.694 554 C CB -1.821 25.931 27.740 0.020 0.000 2.024 554 C HN 0.717 nan 8.230 nan 0.000 0.605 555 F N -0.096 119.905 119.950 0.085 0.000 2.725 555 F HA 0.484 5.011 4.527 0.001 0.000 0.309 555 F C -1.188 174.682 175.800 0.117 0.000 1.132 555 F CA -0.103 57.951 58.000 0.090 0.000 0.957 555 F CB 0.865 39.926 39.000 0.101 0.000 1.286 555 F HN -0.185 nan 8.300 nan 0.000 0.440 556 T N 5.463 119.845 114.554 -0.286 0.000 2.876 556 T HA 0.655 5.006 4.350 0.001 0.000 0.289 556 T C -0.850 173.775 174.700 -0.124 0.000 1.014 556 T CA -0.512 61.544 62.100 -0.073 0.000 0.986 556 T CB 1.691 70.525 68.868 -0.057 0.000 1.021 556 T HN 0.446 nan 8.240 nan 0.000 0.458 557 I N 2.091 122.734 120.570 0.121 0.000 2.378 557 I HA 0.471 4.641 4.170 0.001 0.000 0.291 557 I C 0.027 176.261 176.117 0.195 0.000 0.992 557 I CA -0.633 60.764 61.300 0.162 0.000 1.154 557 I CB 1.855 40.007 38.000 0.254 0.000 1.315 557 I HN 0.495 nan 8.210 nan 0.000 0.448 558 S N 4.612 120.428 115.700 0.194 0.000 2.566 558 S HA 0.391 4.862 4.470 0.001 0.000 0.324 558 S C -0.649 174.155 174.600 0.342 0.000 1.081 558 S CA -0.386 57.975 58.200 0.268 0.000 1.105 558 S CB 1.111 64.492 63.200 0.302 0.000 0.981 558 S HN 0.590 nan 8.310 nan 0.000 0.464 559 S N 5.207 121.086 115.700 0.297 0.000 2.498 559 S HA 0.538 5.009 4.470 0.001 0.000 0.324 559 S C 0.198 174.968 174.600 0.284 0.000 1.071 559 S CA -0.722 57.651 58.200 0.288 0.000 1.113 559 S CB 0.269 63.617 63.200 0.246 0.000 0.976 559 S HN 0.814 nan 8.310 nan 0.000 0.462 560 L N 4.516 125.820 121.223 0.135 0.000 2.808 560 L HA 0.341 4.682 4.340 0.001 0.000 0.246 560 L C 2.277 179.056 176.870 -0.153 0.000 1.153 560 L CA -0.051 54.702 54.840 -0.145 0.000 0.956 560 L CB -0.108 41.748 42.059 -0.337 0.000 1.270 560 L HN 0.821 nan 8.230 nan 0.000 0.528 561 G N 0.655 109.499 108.800 0.072 0.000 2.475 561 G HA2 -0.320 3.641 3.960 0.001 0.000 0.220 561 G HA3 -0.320 3.641 3.960 0.001 0.000 0.220 561 G C 1.239 176.160 174.900 0.035 0.000 1.125 561 G CA 1.334 46.474 45.100 0.066 0.000 0.755 561 G HN 0.720 nan 8.290 nan 0.000 0.565 562 H N -1.015 118.069 119.070 0.023 0.000 2.545 562 H HA 0.259 4.816 4.556 0.001 0.000 0.282 562 H C 2.018 177.347 175.328 0.002 0.000 1.020 562 H CA 0.935 56.991 56.048 0.014 0.000 1.243 562 H CB -0.118 29.654 29.762 0.017 0.000 1.377 562 H HN 0.454 nan 8.280 nan 0.000 0.581 563 I N -0.812 119.543 120.570 -0.358 0.000 3.345 563 I HA 0.420 4.591 4.170 0.001 0.000 0.258 563 I C 1.190 177.218 176.117 -0.148 0.000 1.134 563 I CA 0.479 61.623 61.300 -0.258 0.000 1.457 563 I CB 0.791 38.574 38.000 -0.361 0.000 1.425 563 I HN 0.507 nan 8.210 nan 0.000 0.461 564 G N -0.277 108.437 108.800 -0.143 0.000 2.345 564 G HA2 0.432 4.392 3.960 0.001 0.000 0.285 564 G HA3 0.432 4.392 3.960 0.001 0.000 0.285 564 G C -0.731 174.125 174.900 -0.073 0.000 1.297 564 G CA -0.057 44.996 45.100 -0.080 0.000 0.875 564 G HN 0.737 nan 8.290 nan 0.000 0.506 565 G N -2.613 106.162 108.800 -0.042 0.000 2.675 565 G HA2 0.354 4.315 3.960 0.001 0.000 0.686 565 G HA3 0.354 4.315 3.960 0.001 0.000 0.686 565 G C 0.363 175.277 174.900 0.024 0.000 1.215 565 G CA 0.595 45.684 45.100 -0.020 0.000 0.777 565 G HN 1.556 nan 8.290 nan 0.000 0.638 566 T N 0.343 114.920 114.554 0.038 0.000 3.023 566 T HA 0.669 5.020 4.350 0.001 0.000 0.249 566 T C 0.954 175.710 174.700 0.093 0.000 1.050 566 T CA 2.219 64.345 62.100 0.043 0.000 1.088 566 T CB -0.170 68.699 68.868 0.001 0.000 0.946 566 T HN 2.217 nan 8.240 nan 0.000 0.480 567 A N 0.848 123.772 122.820 0.173 0.000 2.517 567 A HA 0.548 4.869 4.320 0.001 0.000 0.296 567 A C -2.061 175.790 177.584 0.445 0.000 0.983 567 A CA -1.058 51.151 52.037 0.287 0.000 0.634 567 A CB 0.195 19.236 19.000 0.069 0.000 1.341 567 A HN 0.375 nan 8.150 nan 0.000 0.438 568 F N -1.992 118.099 119.950 0.236 0.000 2.817 568 F HA 0.816 5.344 4.527 0.001 0.000 0.317 568 F C -0.222 175.721 175.800 0.240 0.000 1.168 568 F CA -0.250 57.863 58.000 0.188 0.000 0.911 568 F CB 1.224 40.281 39.000 0.094 0.000 1.337 568 F HN 0.992 nan 8.300 nan 0.000 0.464 569 T N 0.684 115.348 114.554 0.183 0.000 3.154 569 T HA 0.557 4.908 4.350 0.001 0.000 0.381 569 T C -2.691 171.985 174.700 -0.041 0.000 1.368 569 T CA -1.539 60.555 62.100 -0.009 0.000 1.155 569 T CB 0.418 69.349 68.868 0.105 0.000 1.120 569 T HN 0.627 nan 8.240 nan 0.000 0.570 570 P HA 0.365 nan 4.420 nan 0.000 0.272 570 P C -0.337 176.988 177.300 0.040 0.000 1.240 570 P CA -0.617 62.472 63.100 -0.018 0.000 0.791 570 P CB 1.110 32.741 31.700 -0.114 0.000 0.978 571 I N 0.804 121.429 120.570 0.092 0.000 2.336 571 I HA 0.123 4.294 4.170 0.001 0.000 0.292 571 I C 0.397 176.648 176.117 0.223 0.000 0.991 571 I CA -1.182 60.224 61.300 0.177 0.000 1.227 571 I CB 1.600 39.672 38.000 0.120 0.000 1.366 571 I HN 0.029 nan 8.210 nan 0.000 0.466 572 V N 6.493 126.615 119.914 0.347 0.000 2.617 572 V HA -0.103 4.018 4.120 0.001 0.000 0.304 572 V C 0.481 176.638 176.094 0.104 0.000 1.040 572 V CA 0.158 62.526 62.300 0.114 0.000 1.149 572 V CB -0.100 31.685 31.823 -0.064 0.000 0.914 572 V HN 0.620 nan 8.190 nan 0.000 0.487 573 N N 4.281 123.008 118.700 0.045 0.000 2.663 573 N HA 0.376 5.117 4.740 0.001 0.000 0.250 573 N C 0.216 175.746 175.510 0.033 0.000 1.129 573 N CA -0.033 53.045 53.050 0.048 0.000 0.995 573 N CB 1.033 39.541 38.487 0.035 0.000 1.324 573 N HN 0.856 nan 8.380 nan 0.000 0.512 574 A N 2.879 125.721 122.820 0.037 0.000 2.511 574 A HA 0.216 4.537 4.320 0.001 0.000 0.242 574 A C -0.925 176.675 177.584 0.027 0.000 1.069 574 A CA -0.628 51.420 52.037 0.017 0.000 0.763 574 A CB 0.103 19.112 19.000 0.014 0.000 1.001 574 A HN 0.456 nan 8.150 nan 0.000 0.498 575 P HA 0.148 nan 4.420 nan 0.000 0.258 575 P C -0.061 177.244 177.300 0.008 0.000 1.416 575 P CA 0.007 63.114 63.100 0.011 0.000 0.927 575 P CB 0.242 31.952 31.700 0.017 0.000 1.444 576 E N -0.508 119.702 120.200 0.017 0.000 2.410 576 E HA 0.126 4.477 4.350 0.001 0.000 0.255 576 E C 0.576 177.169 176.600 -0.011 0.000 1.194 576 E CA -0.392 56.020 56.400 0.020 0.000 0.955 576 E CB 1.277 30.995 29.700 0.029 0.000 0.988 576 E HN -0.208 nan 8.360 nan 0.000 0.461 577 V N 0.154 120.065 119.914 -0.006 0.000 3.645 577 V HA 0.317 4.438 4.120 0.001 0.000 0.275 577 V C -0.262 175.813 176.094 -0.031 0.000 1.356 577 V CA 0.778 63.050 62.300 -0.047 0.000 1.051 577 V CB 0.640 32.414 31.823 -0.082 0.000 0.828 577 V HN 0.668 nan 8.190 nan 0.000 0.441 578 A N -0.120 122.701 122.820 0.003 0.000 2.594 578 A HA 0.848 5.169 4.320 0.001 0.000 0.291 578 A C -1.602 175.798 177.584 -0.306 0.000 1.105 578 A CA -0.444 51.577 52.037 -0.026 0.000 0.694 578 A CB 2.117 21.233 19.000 0.194 0.000 1.291 578 A HN 0.164 nan 8.150 nan 0.000 0.410 579 I N 0.547 120.901 120.570 -0.359 0.000 2.680 579 I HA 0.463 4.634 4.170 0.001 0.000 0.291 579 I C -1.863 174.047 176.117 -0.346 0.000 1.244 579 I CA -0.728 60.286 61.300 -0.476 0.000 1.042 579 I CB 1.398 39.273 38.000 -0.207 0.000 1.277 579 I HN 0.689 nan 8.210 nan 0.000 0.423 580 L N 7.234 128.276 121.223 -0.302 0.000 2.275 580 L HA 0.637 4.978 4.340 0.001 0.000 0.288 580 L C 0.202 177.051 176.870 -0.035 0.000 1.046 580 L CA -0.261 54.558 54.840 -0.034 0.000 0.805 580 L CB 1.275 43.453 42.059 0.198 0.000 1.193 580 L HN 0.829 nan 8.230 nan 0.000 0.426 581 G N 4.009 112.729 108.800 -0.133 0.000 2.367 581 G HA2 0.538 4.499 3.960 0.001 0.000 0.314 581 G HA3 0.538 4.499 3.960 0.001 0.000 0.314 581 G C -1.092 173.878 174.900 0.118 0.000 1.130 581 G CA -0.306 44.709 45.100 -0.141 0.000 0.864 581 G HN 0.399 nan 8.290 nan 0.000 0.486 582 V N 1.425 121.544 119.914 0.342 0.000 2.487 582 V HA 0.564 4.685 4.120 0.001 0.000 0.298 582 V C 0.032 176.323 176.094 0.329 0.000 1.028 582 V CA -0.574 61.893 62.300 0.279 0.000 0.860 582 V CB 1.455 33.407 31.823 0.216 0.000 0.991 582 V HN 0.826 nan 8.190 nan 0.000 0.427 583 S N 2.617 118.474 115.700 0.262 0.000 2.776 583 S HA 0.517 4.987 4.470 0.001 0.000 0.306 583 S C -0.258 174.412 174.600 0.116 0.000 1.114 583 S CA -0.858 57.456 58.200 0.189 0.000 0.973 583 S CB 1.277 64.599 63.200 0.202 0.000 1.250 583 S HN 0.707 nan 8.310 nan 0.000 0.549 584 K N 1.127 121.568 120.400 0.068 0.000 2.412 584 K HA 0.378 4.699 4.320 0.001 0.000 0.281 584 K C -0.239 176.394 176.600 0.054 0.000 1.027 584 K CA -0.294 56.023 56.287 0.049 0.000 0.989 584 K CB 0.311 32.822 32.500 0.018 0.000 0.935 584 K HN 0.653 nan 8.250 nan 0.000 0.475 585 A N 3.295 126.148 122.820 0.054 0.000 2.440 585 A HA 0.276 4.597 4.320 0.001 0.000 0.251 585 A C -0.599 177.007 177.584 0.037 0.000 1.089 585 A CA -0.165 51.902 52.037 0.050 0.000 0.779 585 A CB 0.510 19.541 19.000 0.051 0.000 1.022 585 A HN 0.691 nan 8.150 nan 0.000 0.492 586 S N 1.154 116.875 115.700 0.034 0.000 2.568 586 S HA 0.556 5.027 4.470 0.001 0.000 0.293 586 S C -0.322 174.293 174.600 0.025 0.000 1.089 586 S CA -0.557 57.657 58.200 0.024 0.000 0.945 586 S CB 1.394 64.605 63.200 0.018 0.000 1.077 586 S HN 0.756 nan 8.310 nan 0.000 0.485 587 M N 3.188 122.800 119.600 0.020 0.000 2.219 587 M HA 0.245 4.726 4.480 0.001 0.000 0.353 587 M C -0.550 175.761 176.300 0.018 0.000 1.304 587 M CA 0.862 56.175 55.300 0.022 0.000 1.115 587 M CB 0.039 32.650 32.600 0.019 0.000 1.664 587 M HN 0.504 nan 8.290 nan 0.000 0.459 588 Q N 5.656 125.471 119.800 0.025 0.000 2.418 588 Q HA 0.538 4.879 4.340 0.001 0.000 0.282 588 Q C -2.714 173.308 176.000 0.036 0.000 1.044 588 Q CA -1.781 54.033 55.803 0.017 0.000 0.813 588 Q CB 2.100 30.850 28.738 0.021 0.000 1.428 588 Q HN 0.441 nan 8.270 nan 0.000 0.402 589 P HA 0.252 nan 4.420 nan 0.000 0.287 589 P C -0.732 176.678 177.300 0.183 0.000 1.281 589 P CA -0.238 62.900 63.100 0.064 0.000 0.781 589 P CB 1.008 32.620 31.700 -0.147 0.000 0.903 590 V N 4.954 125.061 119.914 0.322 0.000 2.588 590 V HA 0.270 4.391 4.120 0.001 0.000 0.304 590 V C -0.092 176.286 176.094 0.473 0.000 1.042 590 V CA -0.820 61.693 62.300 0.356 0.000 0.877 590 V CB 2.434 34.371 31.823 0.190 0.000 0.996 590 V HN 0.675 nan 8.190 nan 0.000 0.425 591 W N 5.119 126.585 121.300 0.276 0.000 2.266 591 W HA 0.215 4.876 4.660 0.001 0.000 0.317 591 W C 0.265 176.759 176.519 -0.041 0.000 1.310 591 W CA -0.080 57.242 57.345 -0.039 0.000 1.207 591 W CB 1.489 30.881 29.460 -0.114 0.000 1.199 591 W HN 0.924 nan 8.180 nan 0.000 0.544 592 D N 2.220 122.265 120.400 -0.591 0.000 2.369 592 D HA 0.212 4.853 4.640 0.001 0.000 0.211 592 D C 1.367 177.326 176.300 -0.568 0.000 1.077 592 D CA 0.537 54.267 54.000 -0.450 0.000 0.842 592 D CB 0.431 41.031 40.800 -0.334 0.000 0.947 592 D HN 0.658 nan 8.370 nan 0.000 0.509 593 G N 0.127 108.301 108.800 -1.044 0.000 2.278 593 G HA2 -0.252 3.709 3.960 0.001 0.000 0.210 593 G HA3 -0.252 3.709 3.960 0.001 0.000 0.210 593 G C 1.122 175.677 174.900 -0.574 0.000 1.000 593 G CA 0.209 45.040 45.100 -0.448 0.000 0.635 593 G HN 0.296 nan 8.290 nan 0.000 0.495 594 K N -0.439 119.310 120.400 -1.084 0.000 2.603 594 K HA 0.656 4.977 4.320 0.001 0.000 0.205 594 K C 0.540 176.488 176.600 -1.087 0.000 1.500 594 K CA 0.909 56.740 56.287 -0.759 0.000 1.059 594 K CB 1.811 34.076 32.500 -0.391 0.000 1.416 594 K HN 1.153 nan 8.250 nan 0.000 0.562 595 A N 0.718 122.732 122.820 -1.343 0.000 2.601 595 A HA 0.654 4.975 4.320 0.001 0.000 0.291 595 A C -1.758 175.482 177.584 -0.573 0.000 1.075 595 A CA -0.704 50.865 52.037 -0.779 0.000 0.671 595 A CB 0.504 19.319 19.000 -0.307 0.000 1.277 595 A HN 0.008 nan 8.150 nan 0.000 0.417 596 F N 0.733 120.712 119.950 0.048 0.000 2.394 596 F HA 0.626 5.153 4.527 0.001 0.000 0.340 596 F C 0.647 176.467 175.800 0.033 0.000 1.105 596 F CA 0.178 58.256 58.000 0.131 0.000 1.124 596 F CB 1.714 40.840 39.000 0.209 0.000 1.145 596 F HN 0.494 nan 8.300 nan 0.000 0.505 597 Q N 4.928 124.853 119.800 0.208 0.000 2.312 597 Q HA 0.407 4.748 4.340 0.001 0.000 0.263 597 Q C -2.596 173.473 176.000 0.115 0.000 0.995 597 Q CA -2.697 53.169 55.803 0.103 0.000 0.853 597 Q CB 1.894 30.654 28.738 0.037 0.000 1.300 597 Q HN 0.165 nan 8.270 nan 0.000 0.448 598 P HA 0.177 nan 4.420 nan 0.000 0.276 598 P C -0.798 176.534 177.300 0.052 0.000 1.264 598 P CA -0.071 63.067 63.100 0.062 0.000 0.769 598 P CB 0.766 32.493 31.700 0.045 0.000 0.840 599 R N 2.626 123.159 120.500 0.056 0.000 2.803 599 R HA 0.521 4.862 4.340 0.001 0.000 0.276 599 R C -0.562 175.764 176.300 0.043 0.000 0.978 599 R CA -1.328 54.800 56.100 0.048 0.000 0.939 599 R CB 1.846 32.180 30.300 0.056 0.000 1.179 599 R HN 0.391 nan 8.270 nan 0.000 0.472 600 L N 2.875 124.121 121.223 0.039 0.000 2.255 600 L HA 0.355 4.696 4.340 0.001 0.000 0.289 600 L C -0.672 176.223 176.870 0.042 0.000 1.046 600 L CA 0.099 54.962 54.840 0.038 0.000 0.816 600 L CB 0.746 42.827 42.059 0.036 0.000 1.197 600 L HN 0.408 nan 8.230 nan 0.000 0.427 601 M N 5.931 125.558 119.600 0.044 0.000 2.157 601 M HA 0.312 4.793 4.480 0.001 0.000 0.354 601 M C -0.871 175.462 176.300 0.055 0.000 1.170 601 M CA -0.635 54.695 55.300 0.050 0.000 1.060 601 M CB 1.424 34.054 32.600 0.049 0.000 1.615 601 M HN 0.489 nan 8.290 nan 0.000 0.460 602 L N 7.446 128.707 121.223 0.063 0.000 2.272 602 L HA 0.540 4.881 4.340 0.001 0.000 0.289 602 L C -2.401 174.524 176.870 0.091 0.000 1.032 602 L CA -1.529 53.357 54.840 0.076 0.000 0.810 602 L CB 1.198 43.302 42.059 0.076 0.000 1.205 602 L HN 0.343 nan 8.230 nan 0.000 0.422 603 P HA 0.307 nan 4.420 nan 0.000 0.282 603 P C -1.217 176.177 177.300 0.157 0.000 1.262 603 P CA 0.027 63.205 63.100 0.129 0.000 0.773 603 P CB 0.697 32.474 31.700 0.128 0.000 0.879 604 L N 2.398 123.718 121.223 0.161 0.000 2.329 604 L HA 0.504 4.845 4.340 0.001 0.000 0.279 604 L C 0.128 177.086 176.870 0.147 0.000 1.014 604 L CA -0.308 54.621 54.840 0.149 0.000 0.814 604 L CB 1.813 43.954 42.059 0.137 0.000 1.257 604 L HN 0.203 nan 8.230 nan 0.000 0.424 605 S N 3.736 119.463 115.700 0.045 0.000 2.667 605 S HA 0.436 4.906 4.470 0.001 0.000 0.304 605 S C -0.683 173.811 174.600 -0.177 0.000 1.135 605 S CA -0.398 57.742 58.200 -0.100 0.000 1.125 605 S CB 1.168 64.249 63.200 -0.198 0.000 0.996 605 S HN 0.383 nan 8.310 nan 0.000 0.474 606 L N 3.868 125.017 121.223 -0.124 0.000 2.255 606 L HA 0.508 4.849 4.340 0.001 0.000 0.289 606 L C -0.084 176.751 176.870 -0.057 0.000 1.046 606 L CA 0.322 55.136 54.840 -0.044 0.000 0.816 606 L CB 0.784 42.885 42.059 0.070 0.000 1.197 606 L HN 0.450 nan 8.230 nan 0.000 0.427 607 S N 4.438 120.080 115.700 -0.096 0.000 2.562 607 S HA 0.622 5.093 4.470 0.001 0.000 0.275 607 S C -0.955 173.666 174.600 0.036 0.000 1.281 607 S CA -0.199 57.951 58.200 -0.083 0.000 1.045 607 S CB 0.651 63.826 63.200 -0.041 0.000 0.962 607 S HN 0.582 nan 8.310 nan 0.000 0.503 608 Y N -0.705 119.530 120.300 -0.108 0.000 2.615 608 Y HA 0.580 5.131 4.550 0.001 0.000 0.341 608 Y C -0.965 174.817 175.900 -0.196 0.000 1.089 608 Y CA -1.546 56.467 58.100 -0.145 0.000 1.049 608 Y CB 0.676 39.062 38.460 -0.123 0.000 1.296 608 Y HN 0.388 nan 8.280 nan 0.000 0.470 609 D N 1.141 121.555 120.400 0.023 0.000 2.393 609 D HA 0.050 4.691 4.640 0.001 0.000 0.232 609 D C 0.624 176.987 176.300 0.106 0.000 1.192 609 D CA 0.318 54.269 54.000 -0.082 0.000 0.882 609 D CB 0.168 40.901 40.800 -0.112 0.000 1.038 609 D HN 0.815 nan 8.370 nan 0.000 0.499 610 H N 4.533 123.580 119.070 -0.037 0.000 2.543 610 H HA 0.012 4.569 4.556 0.001 0.000 0.286 610 H C 1.338 176.659 175.328 -0.012 0.000 1.037 610 H CA 1.076 57.160 56.048 0.059 0.000 1.250 610 H CB 0.373 30.121 29.762 -0.025 0.000 1.373 610 H HN 0.435 nan 8.280 nan 0.000 0.580 611 R N -0.991 119.512 120.500 0.006 0.000 2.115 611 R HA -0.036 4.305 4.340 0.001 0.000 0.230 611 R C 2.082 178.356 176.300 -0.045 0.000 1.111 611 R CA 1.298 57.357 56.100 -0.067 0.000 0.976 611 R CB 0.302 30.553 30.300 -0.082 0.000 0.870 611 R HN 0.162 nan 8.270 nan 0.000 0.445 612 V N 0.226 120.118 119.914 -0.037 0.000 2.788 612 V HA 0.132 4.253 4.120 0.001 0.000 0.241 612 V C 0.882 176.905 176.094 -0.118 0.000 1.083 612 V CA 0.615 62.863 62.300 -0.087 0.000 1.103 612 V CB 0.297 32.047 31.823 -0.121 0.000 0.800 612 V HN 0.091 nan 8.190 nan 0.000 0.476 613 I N 1.323 121.838 120.570 -0.091 0.000 2.389 613 I HA 0.349 4.519 4.170 0.001 0.000 0.288 613 I C -0.336 175.740 176.117 -0.068 0.000 0.999 613 I CA -0.241 60.912 61.300 -0.245 0.000 1.129 613 I CB 1.404 39.062 38.000 -0.569 0.000 1.288 613 I HN 0.209 nan 8.210 nan 0.000 0.444 614 N N 3.616 122.281 118.700 -0.060 0.000 2.434 614 N HA 0.215 4.956 4.740 0.001 0.000 0.266 614 N C 1.069 176.491 175.510 -0.146 0.000 1.223 614 N CA 0.032 53.108 53.050 0.043 0.000 0.972 614 N CB 1.337 39.884 38.487 0.100 0.000 1.207 614 N HN 0.760 nan 8.380 nan 0.000 0.525 615 G N 0.155 108.901 108.800 -0.089 0.000 2.418 615 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 615 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 615 G C 1.303 176.176 174.900 -0.044 0.000 1.158 615 G CA 1.171 46.237 45.100 -0.057 0.000 0.771 615 G HN 0.614 nan 8.290 nan 0.000 0.545 616 A N 0.932 123.747 122.820 -0.009 0.000 2.015 616 A HA 0.352 4.673 4.320 0.001 0.000 0.219 616 A C 2.737 180.328 177.584 0.012 0.000 1.163 616 A CA 1.986 54.028 52.037 0.009 0.000 0.646 616 A CB -0.531 18.481 19.000 0.020 0.000 0.806 616 A HN 0.708 nan 8.150 nan 0.000 0.448 617 A N -0.233 122.586 122.820 -0.003 0.000 1.930 617 A HA 0.250 4.571 4.320 0.001 0.000 0.217 617 A C 2.416 180.098 177.584 0.162 0.000 1.175 617 A CA 1.733 53.817 52.037 0.079 0.000 0.627 617 A CB -0.764 18.267 19.000 0.051 0.000 0.815 617 A HN 0.949 nan 8.150 nan 0.000 0.443 618 A N -0.328 122.486 122.820 -0.010 0.000 1.968 618 A HA 0.317 4.638 4.320 0.001 0.000 0.217 618 A C 2.384 179.991 177.584 0.039 0.000 1.169 618 A CA 1.541 53.568 52.037 -0.018 0.000 0.638 618 A CB -0.740 17.893 19.000 -0.611 0.000 0.812 618 A HN 0.938 nan 8.150 nan 0.000 0.446 619 A N -0.352 122.486 122.820 0.031 0.000 2.015 619 A HA -0.092 4.229 4.320 0.001 0.000 0.219 619 A C 2.198 179.816 177.584 0.057 0.000 1.163 619 A CA 1.485 53.556 52.037 0.057 0.000 0.646 619 A CB -0.402 18.628 19.000 0.051 0.000 0.806 619 A HN 0.524 nan 8.150 nan 0.000 0.448 620 R N -1.857 118.676 120.500 0.055 0.000 2.073 620 R HA -0.052 4.289 4.340 0.001 0.000 0.229 620 R C 1.912 178.222 176.300 0.017 0.000 1.120 620 R CA 1.343 57.465 56.100 0.036 0.000 0.967 620 R CB -0.374 29.953 30.300 0.045 0.000 0.862 620 R HN 0.489 nan 8.270 nan 0.000 0.436 621 F N 1.444 121.290 119.950 -0.173 0.000 2.069 621 F HA -0.265 4.263 4.527 0.001 0.000 0.298 621 F C 2.367 178.049 175.800 -0.197 0.000 1.113 621 F CA 2.444 60.243 58.000 -0.334 0.000 1.214 621 F CB -0.569 37.994 39.000 -0.728 0.000 0.978 621 F HN 0.106 nan 8.300 nan 0.000 0.474 622 T N -1.650 113.010 114.554 0.176 0.000 2.788 622 T HA -0.219 4.132 4.350 0.001 0.000 0.268 622 T C 2.081 176.787 174.700 0.010 0.000 1.044 622 T CA 1.448 63.621 62.100 0.121 0.000 1.139 622 T CB -0.566 68.386 68.868 0.140 0.000 0.867 622 T HN 0.299 nan 8.240 nan 0.000 0.454 623 K N 0.773 121.175 120.400 0.003 0.000 2.026 623 K HA -0.102 4.218 4.320 0.001 0.000 0.208 623 K C 2.706 179.270 176.600 -0.060 0.000 1.048 623 K CA 0.869 57.148 56.287 -0.013 0.000 0.929 623 K CB -0.067 32.433 32.500 0.000 0.000 0.713 623 K HN 0.156 nan 8.250 nan 0.000 0.439 624 R N 0.746 121.176 120.500 -0.117 0.000 2.081 624 R HA -0.135 4.206 4.340 0.001 0.000 0.235 624 R C 2.352 178.544 176.300 -0.180 0.000 1.131 624 R CA 0.797 56.808 56.100 -0.148 0.000 0.960 624 R CB -0.834 29.341 30.300 -0.208 0.000 0.856 624 R HN 0.246 nan 8.270 nan 0.000 0.436 625 L N 0.551 121.619 121.223 -0.258 0.000 2.083 625 L HA -0.012 4.329 4.340 0.001 0.000 0.209 625 L C 2.107 178.920 176.870 -0.095 0.000 1.083 625 L CA 2.111 56.821 54.840 -0.216 0.000 0.752 625 L CB -1.020 40.891 42.059 -0.248 0.000 0.899 625 L HN 0.200 nan 8.230 nan 0.000 0.433 626 G N -1.214 107.553 108.800 -0.055 0.000 2.422 626 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 626 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 626 G C 1.247 176.130 174.900 -0.028 0.000 1.146 626 G CA 0.836 45.925 45.100 -0.017 0.000 0.769 626 G HN 0.427 nan 8.290 nan 0.000 0.547 627 D N 0.416 120.789 120.400 -0.045 0.000 2.149 627 D HA -0.010 4.631 4.640 0.001 0.000 0.201 627 D C 2.649 178.910 176.300 -0.065 0.000 0.972 627 D CA 0.306 54.278 54.000 -0.047 0.000 0.835 627 D CB -0.153 40.618 40.800 -0.047 0.000 0.966 627 D HN 0.276 nan 8.370 nan 0.000 0.476 628 L N 0.383 121.555 121.223 -0.086 0.000 2.093 628 L HA -0.078 4.262 4.340 0.001 0.000 0.208 628 L C 2.439 179.251 176.870 -0.097 0.000 1.085 628 L CA 0.620 55.392 54.840 -0.113 0.000 0.755 628 L CB -0.242 41.737 42.059 -0.133 0.000 0.904 628 L HN 0.028 nan 8.230 nan 0.000 0.435 629 L N -0.719 120.464 121.223 -0.066 0.000 2.217 629 L HA -0.089 4.251 4.340 0.001 0.000 0.211 629 L C 2.783 179.633 176.870 -0.034 0.000 1.107 629 L CA 0.694 55.509 54.840 -0.042 0.000 0.783 629 L CB -0.654 41.398 42.059 -0.012 0.000 0.919 629 L HN 0.212 nan 8.230 nan 0.000 0.442 630 A N -0.999 121.801 122.820 -0.034 0.000 1.930 630 A HA -0.150 4.171 4.320 0.001 0.000 0.217 630 A C 0.855 178.410 177.584 -0.047 0.000 1.175 630 A CA 1.280 53.301 52.037 -0.027 0.000 0.627 630 A CB -0.074 18.914 19.000 -0.020 0.000 0.815 630 A HN 0.298 nan 8.150 nan 0.000 0.443 631 D N -1.236 119.121 120.400 -0.071 0.000 2.346 631 D HA 0.307 4.948 4.640 0.001 0.000 0.255 631 D C 0.118 176.336 176.300 -0.136 0.000 1.276 631 D CA -0.515 53.427 54.000 -0.097 0.000 0.941 631 D CB 0.678 41.427 40.800 -0.085 0.000 1.199 631 D HN 0.018 nan 8.370 nan 0.000 0.537 632 I N 2.937 123.410 120.570 -0.162 0.000 3.010 632 I HA -0.063 4.108 4.170 0.001 0.000 0.271 632 I C 1.882 177.862 176.117 -0.228 0.000 1.293 632 I CA 1.012 62.193 61.300 -0.199 0.000 1.452 632 I CB -0.019 37.863 38.000 -0.198 0.000 1.082 632 I HN 0.242 nan 8.210 nan 0.000 0.484 633 R N 0.120 120.495 120.500 -0.208 0.000 2.237 633 R HA 0.004 4.345 4.340 0.001 0.000 0.219 633 R C 2.171 178.365 176.300 -0.176 0.000 1.080 633 R CA 0.925 56.913 56.100 -0.187 0.000 0.995 633 R CB -0.446 29.762 30.300 -0.153 0.000 0.875 633 R HN 0.410 nan 8.270 nan 0.000 0.462 634 A N 1.166 123.876 122.820 -0.183 0.000 2.121 634 A HA -0.083 4.238 4.320 0.001 0.000 0.218 634 A C 1.961 179.373 177.584 -0.287 0.000 1.154 634 A CA 0.835 52.765 52.037 -0.179 0.000 0.679 634 A CB -0.368 18.542 19.000 -0.150 0.000 0.795 634 A HN 0.222 nan 8.150 nan 0.000 0.458 635 I N -0.675 119.649 120.570 -0.411 0.000 2.916 635 I HA -0.146 4.025 4.170 0.001 0.000 0.267 635 I C 1.519 177.440 176.117 -0.326 0.000 1.263 635 I CA 0.390 61.311 61.300 -0.631 0.000 1.471 635 I CB 0.092 37.763 38.000 -0.547 0.000 1.089 635 I HN 0.212 nan 8.210 nan 0.000 0.468 636 L N -0.147 120.959 121.223 -0.196 0.000 2.509 636 L HA 0.104 4.444 4.340 0.001 0.000 0.222 636 L C 0.912 177.748 176.870 -0.058 0.000 1.123 636 L CA 0.760 55.537 54.840 -0.105 0.000 0.856 636 L CB -0.594 41.405 42.059 -0.099 0.000 0.985 636 L HN 0.066 nan 8.230 nan 0.000 0.456 637 L N 0.000 121.188 121.223 -0.058 0.000 2.949 637 L HA 0.000 4.341 4.340 0.001 0.000 0.249 637 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 637 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 637 L HN 0.000 nan 8.230 nan 0.000 0.502