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 1eae_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 0.000 176.147 176.117 0.051 0.000 1.063 395 I CA 0.000 61.328 61.300 0.047 0.000 1.566 395 I CB 0.000 38.043 38.000 0.071 0.000 1.214 396 P HA 0.450 nan 4.420 nan 0.000 0.269 396 P C -2.438 174.892 177.300 0.050 0.000 1.209 396 P CA -0.423 62.701 63.100 0.041 0.000 0.776 396 P CB -0.018 31.703 31.700 0.035 0.000 0.876 397 P HA 0.298 nan 4.420 nan 0.000 0.280 397 P C -0.673 176.649 177.300 0.036 0.000 1.272 397 P CA -0.443 62.683 63.100 0.044 0.000 0.819 397 P CB 0.961 32.683 31.700 0.037 0.000 1.122 398 I N 1.443 122.035 120.570 0.036 0.000 2.371 398 I HA 0.192 4.362 4.170 0.001 0.000 0.290 398 I C -1.804 174.326 176.117 0.021 0.000 1.028 398 I CA -2.111 59.208 61.300 0.031 0.000 1.345 398 I CB -0.396 37.625 38.000 0.035 0.000 1.407 398 I HN 0.236 nan 8.210 nan 0.000 0.501 399 P HA 0.051 nan 4.420 nan 0.000 0.261 399 P C -2.217 175.068 177.300 -0.025 0.000 1.173 399 P CA -0.431 62.666 63.100 -0.005 0.000 0.760 399 P CB -0.320 31.376 31.700 -0.006 0.000 0.783 400 P HA 0.122 nan 4.420 nan 0.000 0.275 400 P C -1.001 176.181 177.300 -0.196 0.000 1.228 400 P CA 0.048 63.087 63.100 -0.102 0.000 0.786 400 P CB 0.719 32.372 31.700 -0.078 0.000 0.927 401 V N 1.936 121.589 119.914 -0.434 0.000 2.680 401 V HA 0.188 4.308 4.120 0.001 0.000 0.309 401 V C 0.213 175.913 176.094 -0.657 0.000 1.052 401 V CA -0.595 61.378 62.300 -0.545 0.000 0.908 401 V CB 1.965 33.361 31.823 -0.712 0.000 1.001 401 V HN 0.552 nan 8.190 nan 0.000 0.431 402 D N 2.731 122.942 120.400 -0.315 0.000 2.402 402 D HA 0.177 4.818 4.640 0.001 0.000 0.235 402 D C 0.546 176.770 176.300 -0.127 0.000 1.226 402 D CA -0.036 53.840 54.000 -0.206 0.000 0.918 402 D CB 0.574 41.304 40.800 -0.117 0.000 1.043 402 D HN 0.393 nan 8.370 nan 0.000 0.506 403 F N 2.112 122.129 119.950 0.111 0.000 2.293 403 F HA -0.047 4.481 4.527 0.002 0.000 0.300 403 F C 2.502 178.398 175.800 0.160 0.000 1.086 403 F CA 0.492 58.606 58.000 0.189 0.000 1.375 403 F CB -0.504 38.563 39.000 0.111 0.000 1.045 403 F HN 0.482 nan 8.300 nan 0.000 0.516 404 A N -0.244 122.699 122.820 0.205 0.000 2.239 404 A HA -0.105 4.216 4.320 0.001 0.000 0.209 404 A C 2.126 179.694 177.584 -0.026 0.000 1.171 404 A CA 0.710 52.804 52.037 0.095 0.000 0.768 404 A CB -0.655 18.378 19.000 0.054 0.000 0.790 404 A HN 0.320 nan 8.150 nan 0.000 0.478 405 K N -1.297 118.998 120.400 -0.175 0.000 2.211 405 K HA -0.108 4.212 4.320 0.001 0.000 0.203 405 K C 0.840 177.117 176.600 -0.539 0.000 1.050 405 K CA 1.337 57.365 56.287 -0.432 0.000 0.945 405 K CB -0.207 31.848 32.500 -0.743 0.000 0.732 405 K HN 0.695 nan 8.250 nan 0.000 0.451 406 Y N -0.143 120.192 120.300 0.060 0.000 2.478 406 Y HA 0.192 4.743 4.550 0.001 0.000 0.261 406 Y C 1.224 177.148 175.900 0.041 0.000 1.127 406 Y CA 0.145 58.277 58.100 0.054 0.000 1.288 406 Y CB 0.994 39.501 38.460 0.078 0.000 1.084 406 Y HN 0.086 nan 8.280 nan 0.000 0.530 407 G N -0.878 107.994 108.800 0.121 0.000 2.333 407 G HA2 0.052 4.013 3.960 0.001 0.000 0.288 407 G HA3 0.052 4.013 3.960 0.001 0.000 0.288 407 G C -1.611 173.330 174.900 0.068 0.000 1.286 407 G CA -1.048 44.101 45.100 0.083 0.000 0.865 407 G HN -0.198 nan 8.290 nan 0.000 0.506 408 E N 0.128 120.358 120.200 0.049 0.000 2.313 408 E HA 0.497 4.848 4.350 0.001 0.000 0.276 408 E C -0.054 176.572 176.600 0.044 0.000 1.031 408 E CA -0.064 56.359 56.400 0.038 0.000 0.857 408 E CB 1.237 30.952 29.700 0.024 0.000 1.040 408 E HN 0.568 nan 8.360 nan 0.000 0.408 409 I N -0.751 119.848 120.570 0.048 0.000 3.108 409 I HA 0.621 4.792 4.170 0.001 0.000 0.312 409 I C -0.574 175.561 176.117 0.031 0.000 1.095 409 I CA -0.902 60.425 61.300 0.046 0.000 1.000 409 I CB 2.340 40.394 38.000 0.089 0.000 1.229 409 I HN 0.336 nan 8.210 nan 0.000 0.454 410 E N 1.578 121.791 120.200 0.021 0.000 2.343 410 E HA 0.392 4.743 4.350 0.001 0.000 0.278 410 E C -1.712 174.896 176.600 0.013 0.000 0.910 410 E CA -0.610 55.799 56.400 0.014 0.000 0.757 410 E CB 2.365 32.068 29.700 0.004 0.000 1.218 410 E HN 0.745 nan 8.360 nan 0.000 0.435 411 E N 2.458 122.667 120.200 0.016 0.000 2.133 411 E HA 0.370 4.721 4.350 0.001 0.000 0.274 411 E C -0.639 175.965 176.600 0.007 0.000 0.930 411 E CA -0.823 55.587 56.400 0.016 0.000 0.770 411 E CB 2.129 31.844 29.700 0.024 0.000 1.104 411 E HN 0.370 nan 8.360 nan 0.000 0.403 412 V N 1.064 120.978 119.914 0.001 0.000 2.715 412 V HA 0.795 4.916 4.120 0.001 0.000 0.310 412 V C -2.583 173.510 176.094 -0.002 0.000 1.054 412 V CA -1.769 60.529 62.300 -0.003 0.000 0.928 412 V CB 1.284 33.102 31.823 -0.009 0.000 1.007 412 V HN 0.521 nan 8.190 nan 0.000 0.437 413 P HA 0.701 nan 4.420 nan 0.000 0.289 413 P C -0.996 176.302 177.300 -0.003 0.000 1.302 413 P CA -1.000 62.101 63.100 0.001 0.000 0.923 413 P CB 1.327 33.029 31.700 0.004 0.000 1.238 414 M N 0.640 120.238 119.600 -0.002 0.000 2.277 414 M HA 0.283 4.763 4.480 0.001 0.000 0.350 414 M C 0.650 176.949 176.300 -0.002 0.000 1.180 414 M CA -0.447 54.850 55.300 -0.004 0.000 1.103 414 M CB 1.256 33.853 32.600 -0.005 0.000 1.577 414 M HN 0.476 nan 8.290 nan 0.000 0.459 415 T N -0.470 114.082 114.554 -0.003 0.000 2.856 415 T HA 0.244 4.595 4.350 0.001 0.000 0.306 415 T C 1.361 176.061 174.700 0.000 0.000 1.062 415 T CA -0.052 62.047 62.100 -0.001 0.000 1.083 415 T CB 0.792 69.659 68.868 -0.003 0.000 0.984 415 T HN 0.853 nan 8.240 nan 0.000 0.542 416 R N 0.814 121.316 120.500 0.002 0.000 2.152 416 R HA 0.117 4.458 4.340 0.001 0.000 0.232 416 R C 2.405 178.707 176.300 0.004 0.000 1.117 416 R CA 1.528 57.631 56.100 0.004 0.000 0.981 416 R CB -1.592 28.711 30.300 0.005 0.000 0.870 416 R HN 0.827 nan 8.270 nan 0.000 0.451 417 L N -0.568 120.656 121.223 0.001 0.000 2.017 417 L HA -0.170 4.171 4.340 0.001 0.000 0.208 417 L C 2.826 179.696 176.870 0.000 0.000 1.073 417 L CA 2.049 56.889 54.840 0.000 0.000 0.745 417 L CB -0.225 41.833 42.059 -0.003 0.000 0.894 417 L HN 0.438 nan 8.230 nan 0.000 0.432 418 M N -1.036 118.563 119.600 -0.002 0.000 2.149 418 M HA -0.298 4.183 4.480 0.001 0.000 0.261 418 M C 2.225 178.524 176.300 -0.001 0.000 1.064 418 M CA 1.884 57.181 55.300 -0.005 0.000 1.102 418 M CB -0.139 32.456 32.600 -0.009 0.000 1.369 418 M HN 0.308 nan 8.290 nan 0.000 0.408 419 Q N -0.235 119.567 119.800 0.003 0.000 2.079 419 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 419 Q C 1.996 178.006 176.000 0.015 0.000 0.974 419 Q CA 1.027 56.835 55.803 0.009 0.000 0.840 419 Q CB -0.013 28.731 28.738 0.010 0.000 0.898 419 Q HN 0.461 nan 8.270 nan 0.000 0.430 420 I N 0.495 121.074 120.570 0.014 0.000 2.113 420 I HA -0.176 3.994 4.170 0.001 0.000 0.238 420 I C 2.419 178.549 176.117 0.022 0.000 1.070 420 I CA 1.777 63.088 61.300 0.019 0.000 1.332 420 I CB -1.782 36.226 38.000 0.014 0.000 1.044 420 I HN 0.267 nan 8.210 nan 0.000 0.402 421 G N 0.719 109.528 108.800 0.015 0.000 2.505 421 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 421 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 421 G C 1.851 176.763 174.900 0.020 0.000 1.145 421 G CA 1.374 46.483 45.100 0.015 0.000 0.761 421 G HN 0.522 nan 8.290 nan 0.000 0.571 422 A N -0.049 122.778 122.820 0.013 0.000 1.902 422 A HA -0.020 4.301 4.320 0.001 0.000 0.217 422 A C 2.531 180.146 177.584 0.051 0.000 1.181 422 A CA 2.482 54.525 52.037 0.010 0.000 0.623 422 A CB -0.923 18.075 19.000 -0.003 0.000 0.818 422 A HN 0.307 nan 8.150 nan 0.000 0.443 423 T N 0.511 115.100 114.554 0.059 0.000 2.867 423 T HA -0.091 4.260 4.350 0.001 0.000 0.268 423 T C 1.740 176.496 174.700 0.095 0.000 1.057 423 T CA 1.382 63.533 62.100 0.086 0.000 1.136 423 T CB -0.331 68.573 68.868 0.060 0.000 0.874 423 T HN 0.487 nan 8.240 nan 0.000 0.466 424 N N 1.050 119.794 118.700 0.074 0.000 2.300 424 N HA 0.124 4.865 4.740 0.001 0.000 0.179 424 N C 1.805 177.377 175.510 0.104 0.000 1.016 424 N CA 0.540 53.635 53.050 0.076 0.000 0.876 424 N CB -0.298 38.224 38.487 0.058 0.000 0.979 424 N HN 0.341 nan 8.380 nan 0.000 0.432 425 L N -0.017 121.269 121.223 0.105 0.000 2.056 425 L HA -0.144 4.197 4.340 0.001 0.000 0.207 425 L C 2.366 179.367 176.870 0.219 0.000 1.078 425 L CA 1.067 55.980 54.840 0.122 0.000 0.749 425 L CB -0.400 41.688 42.059 0.049 0.000 0.901 425 L HN 0.180 nan 8.230 nan 0.000 0.433 426 H N 0.090 119.207 119.070 0.078 0.000 2.389 426 H HA -0.099 4.458 4.556 0.001 0.000 0.299 426 H C 2.332 177.765 175.328 0.174 0.000 1.081 426 H CA 1.366 57.491 56.048 0.128 0.000 1.345 426 H CB 0.087 29.893 29.762 0.073 0.000 1.393 426 H HN 0.038 nan 8.280 nan 0.000 0.520 427 R N -0.226 120.355 120.500 0.135 0.000 2.081 427 R HA -0.094 4.247 4.340 0.001 0.000 0.235 427 R C 2.237 178.596 176.300 0.098 0.000 1.131 427 R CA 1.411 57.543 56.100 0.054 0.000 0.960 427 R CB -0.055 30.276 30.300 0.052 0.000 0.856 427 R HN 0.269 nan 8.270 nan 0.000 0.436 428 S N 0.120 115.919 115.700 0.165 0.000 2.368 428 S HA -0.158 4.313 4.470 0.001 0.000 0.224 428 S C 1.322 176.115 174.600 0.321 0.000 1.029 428 S CA 1.067 59.391 58.200 0.207 0.000 0.988 428 S CB -0.410 62.940 63.200 0.249 0.000 0.838 428 S HN 0.543 nan 8.310 nan 0.000 0.462 429 W N 1.926 123.319 121.300 0.154 0.000 2.338 429 W HA -0.116 4.544 4.660 0.001 0.000 0.304 429 W C 1.323 177.915 176.519 0.122 0.000 1.212 429 W CA 1.063 58.503 57.345 0.160 0.000 1.264 429 W CB -0.243 29.301 29.460 0.141 0.000 1.142 429 W HN 0.279 nan 8.180 nan 0.000 0.512 430 L N 0.304 121.577 121.223 0.083 0.000 2.270 430 L HA -0.104 4.237 4.340 0.001 0.000 0.210 430 L C 1.719 178.541 176.870 -0.081 0.000 1.104 430 L CA 0.962 55.755 54.840 -0.080 0.000 0.804 430 L CB -0.735 41.278 42.059 -0.077 0.000 0.937 430 L HN -0.079 nan 8.230 nan 0.000 0.450 431 N N -1.186 117.494 118.700 -0.033 0.000 2.395 431 N HA 0.003 4.744 4.740 0.001 0.000 0.175 431 N C 0.025 175.485 175.510 -0.084 0.000 1.029 431 N CA 0.288 53.307 53.050 -0.051 0.000 0.897 431 N CB 0.572 39.044 38.487 -0.026 0.000 0.991 431 N HN -0.075 nan 8.380 nan 0.000 0.441 432 V N 3.466 123.320 119.914 -0.101 0.000 2.333 432 V HA 0.276 4.397 4.120 0.001 0.000 0.274 432 V C -2.236 173.706 176.094 -0.252 0.000 1.028 432 V CA -1.771 60.401 62.300 -0.215 0.000 0.851 432 V CB 1.218 32.835 31.823 -0.343 0.000 1.000 432 V HN 0.074 nan 8.190 nan 0.000 0.456 433 P HA 0.134 nan 4.420 nan 0.000 0.268 433 P C -0.567 176.623 177.300 -0.184 0.000 1.282 433 P CA -0.006 62.994 63.100 -0.168 0.000 0.880 433 P CB -0.002 31.625 31.700 -0.122 0.000 0.971 434 H N 1.234 120.184 119.070 -0.199 0.000 2.580 434 H HA 0.401 4.958 4.556 0.001 0.000 0.322 434 H C 0.339 175.491 175.328 -0.293 0.000 1.082 434 H CA -0.286 55.631 56.048 -0.218 0.000 1.383 434 H CB 0.924 30.608 29.762 -0.129 0.000 1.450 434 H HN 0.110 nan 8.280 nan 0.000 0.505 435 V N 3.020 122.659 119.914 -0.460 0.000 2.876 435 V HA 0.403 4.524 4.120 0.001 0.000 0.312 435 V C -0.094 175.636 176.094 -0.607 0.000 1.085 435 V CA -0.794 61.162 62.300 -0.574 0.000 0.945 435 V CB 2.460 33.746 31.823 -0.896 0.000 1.017 435 V HN 0.816 nan 8.190 nan 0.000 0.428 436 T N 3.077 117.402 114.554 -0.381 0.000 2.824 436 T HA 0.519 4.870 4.350 0.001 0.000 0.282 436 T C -0.811 173.616 174.700 -0.455 0.000 0.993 436 T CA -0.413 61.426 62.100 -0.435 0.000 0.967 436 T CB 1.576 70.123 68.868 -0.535 0.000 0.960 436 T HN 0.651 nan 8.240 nan 0.000 0.441 437 Q N 2.488 122.090 119.800 -0.330 0.000 2.293 437 Q HA 0.619 4.960 4.340 0.001 0.000 0.261 437 Q C -1.792 174.018 176.000 -0.316 0.000 0.960 437 Q CA -0.489 55.212 55.803 -0.170 0.000 0.882 437 Q CB 0.492 29.283 28.738 0.088 0.000 1.275 437 Q HN 0.514 nan 8.270 nan 0.000 0.445 438 F N 1.985 121.976 119.950 0.068 0.000 2.470 438 F HA 0.710 5.238 4.527 0.002 0.000 0.329 438 F C 0.191 176.026 175.800 0.059 0.000 1.072 438 F CA -0.670 57.361 58.000 0.052 0.000 0.989 438 F CB 2.026 41.051 39.000 0.041 0.000 1.193 438 F HN 0.590 nan 8.300 nan 0.000 0.481 439 E N 0.029 120.372 120.200 0.239 0.000 2.407 439 E HA 0.589 4.940 4.350 0.001 0.000 0.279 439 E C -1.800 174.879 176.600 0.132 0.000 1.012 439 E CA -0.596 55.896 56.400 0.153 0.000 0.800 439 E CB 1.992 31.761 29.700 0.115 0.000 1.276 439 E HN 0.399 nan 8.360 nan 0.000 0.452 440 S N 0.690 116.449 115.700 0.099 0.000 2.500 440 S HA 0.895 5.366 4.470 0.001 0.000 0.301 440 S C -1.114 173.526 174.600 0.067 0.000 1.092 440 S CA -0.339 57.912 58.200 0.084 0.000 1.030 440 S CB 1.574 64.819 63.200 0.075 0.000 1.031 440 S HN 0.646 nan 8.310 nan 0.000 0.483 441 A N 1.647 124.503 122.820 0.060 0.000 2.340 441 A HA 0.611 4.932 4.320 0.001 0.000 0.331 441 A C -0.613 176.995 177.584 0.041 0.000 1.140 441 A CA -0.658 51.405 52.037 0.043 0.000 0.801 441 A CB 0.623 19.643 19.000 0.033 0.000 1.234 441 A HN 0.683 nan 8.150 nan 0.000 0.469 442 D N 2.330 122.750 120.400 0.032 0.000 2.374 442 D HA 0.206 4.847 4.640 0.001 0.000 0.240 442 D C 0.744 177.059 176.300 0.024 0.000 1.229 442 D CA -0.080 53.938 54.000 0.031 0.000 0.895 442 D CB 0.223 41.038 40.800 0.026 0.000 1.046 442 D HN 0.472 nan 8.370 nan 0.000 0.498 443 I N 0.418 121.007 120.570 0.031 0.000 3.904 443 I HA 0.082 4.253 4.170 0.001 0.000 0.333 443 I C 1.335 177.472 176.117 0.033 0.000 1.361 443 I CA -0.462 60.856 61.300 0.030 0.000 1.116 443 I CB 0.048 38.072 38.000 0.040 0.000 1.028 443 I HN -0.026 nan 8.210 nan 0.000 0.398 444 T N 1.069 115.641 114.554 0.031 0.000 2.653 444 T HA -0.178 4.173 4.350 0.001 0.000 0.268 444 T C 1.712 176.433 174.700 0.034 0.000 1.035 444 T CA 1.992 64.111 62.100 0.031 0.000 1.154 444 T CB -0.212 68.671 68.868 0.026 0.000 0.862 444 T HN 0.427 nan 8.240 nan 0.000 0.441 445 E N 0.762 120.978 120.200 0.026 0.000 2.152 445 E HA 0.083 4.434 4.350 0.001 0.000 0.192 445 E C 2.260 178.897 176.600 0.062 0.000 0.983 445 E CA 0.296 56.715 56.400 0.032 0.000 0.818 445 E CB -0.522 29.180 29.700 0.003 0.000 0.758 445 E HN 0.381 nan 8.360 nan 0.000 0.467 446 L N 0.856 122.110 121.223 0.052 0.000 2.083 446 L HA -0.207 4.133 4.340 0.001 0.000 0.209 446 L C 2.357 179.315 176.870 0.147 0.000 1.083 446 L CA 1.429 56.322 54.840 0.090 0.000 0.752 446 L CB -0.113 41.978 42.059 0.053 0.000 0.899 446 L HN 0.096 nan 8.230 nan 0.000 0.433 447 E N 0.198 120.454 120.200 0.093 0.000 2.028 447 E HA -0.181 4.170 4.350 0.001 0.000 0.191 447 E C 2.077 178.720 176.600 0.072 0.000 0.988 447 E CA 1.659 58.105 56.400 0.075 0.000 0.799 447 E CB -0.156 29.575 29.700 0.052 0.000 0.755 447 E HN 0.413 nan 8.360 nan 0.000 0.447 448 A N 0.057 122.922 122.820 0.076 0.000 1.908 448 A HA -0.182 4.139 4.320 0.001 0.000 0.218 448 A C 2.240 179.885 177.584 0.102 0.000 1.181 448 A CA 1.654 53.732 52.037 0.068 0.000 0.627 448 A CB -1.045 17.994 19.000 0.064 0.000 0.818 448 A HN 0.491 nan 8.150 nan 0.000 0.445 449 F N 0.322 120.267 119.950 -0.008 0.000 2.102 449 F HA -0.130 4.398 4.527 0.001 0.000 0.298 449 F C 2.318 178.113 175.800 -0.009 0.000 1.105 449 F CA 1.919 59.913 58.000 -0.010 0.000 1.239 449 F CB -0.357 38.634 39.000 -0.015 0.000 0.991 449 F HN 0.141 nan 8.300 nan 0.000 0.474 450 R N 0.052 120.528 120.500 -0.040 0.000 2.103 450 R HA -0.173 4.167 4.340 0.001 0.000 0.242 450 R C 2.160 178.347 176.300 -0.189 0.000 1.142 450 R CA 2.012 58.020 56.100 -0.153 0.000 0.960 450 R CB -0.721 29.580 30.300 0.001 0.000 0.858 450 R HN 0.328 nan 8.270 nan 0.000 0.439 451 V N 0.246 120.096 119.914 -0.106 0.000 2.548 451 V HA -0.142 3.979 4.120 0.001 0.000 0.249 451 V C 2.284 178.312 176.094 -0.109 0.000 1.055 451 V CA 1.658 63.908 62.300 -0.083 0.000 1.065 451 V CB -0.175 31.628 31.823 -0.033 0.000 0.681 451 V HN 0.464 nan 8.190 nan 0.000 0.462 452 A N -0.916 121.824 122.820 -0.134 0.000 1.929 452 A HA -0.146 4.175 4.320 0.001 0.000 0.216 452 A C 1.909 179.380 177.584 -0.189 0.000 1.176 452 A CA 0.963 52.925 52.037 -0.125 0.000 0.628 452 A CB -0.255 18.697 19.000 -0.081 0.000 0.816 452 A HN 0.499 nan 8.150 nan 0.000 0.444 453 Q N -0.384 119.211 119.800 -0.342 0.000 2.329 453 Q HA 0.073 4.414 4.340 0.001 0.000 0.208 453 Q C 1.807 177.687 176.000 -0.200 0.000 0.934 453 Q CA 0.919 56.533 55.803 -0.315 0.000 0.951 453 Q CB -0.711 27.715 28.738 -0.520 0.000 1.017 453 Q HN 0.780 nan 8.270 nan 0.000 0.490 454 K N 0.722 121.031 120.400 -0.151 0.000 2.147 454 K HA 0.007 4.328 4.320 0.001 0.000 0.205 454 K C 2.061 178.617 176.600 -0.074 0.000 1.049 454 K CA 1.348 57.576 56.287 -0.099 0.000 0.936 454 K CB -0.732 31.724 32.500 -0.074 0.000 0.722 454 K HN 0.334 nan 8.250 nan 0.000 0.446 455 A N 0.742 123.520 122.820 -0.070 0.000 1.858 455 A HA -0.017 4.304 4.320 0.001 0.000 0.216 455 A C 2.598 180.154 177.584 -0.047 0.000 1.190 455 A CA 1.957 53.964 52.037 -0.050 0.000 0.617 455 A CB -0.621 18.352 19.000 -0.044 0.000 0.827 455 A HN 0.327 nan 8.150 nan 0.000 0.443 456 V N -0.058 119.821 119.914 -0.058 0.000 2.261 456 V HA -0.246 3.875 4.120 0.001 0.000 0.246 456 V C 3.080 179.147 176.094 -0.045 0.000 1.047 456 V CA 2.078 64.349 62.300 -0.048 0.000 1.015 456 V CB -1.474 30.314 31.823 -0.057 0.000 0.642 456 V HN 0.625 nan 8.190 nan 0.000 0.446 457 A N 0.331 123.114 122.820 -0.061 0.000 1.883 457 A HA -0.257 4.064 4.320 0.001 0.000 0.217 457 A C 2.477 180.040 177.584 -0.036 0.000 1.186 457 A CA 3.010 55.017 52.037 -0.049 0.000 0.624 457 A CB -0.854 18.109 19.000 -0.062 0.000 0.822 457 A HN 0.555 nan 8.150 nan 0.000 0.444 458 K N -0.860 119.518 120.400 -0.037 0.000 2.097 458 K HA -0.119 4.202 4.320 0.001 0.000 0.206 458 K C 2.384 178.972 176.600 -0.021 0.000 1.049 458 K CA 2.662 58.933 56.287 -0.027 0.000 0.933 458 K CB -1.570 30.915 32.500 -0.026 0.000 0.717 458 K HN 0.807 nan 8.250 nan 0.000 0.442 459 K N 0.384 120.772 120.400 -0.021 0.000 2.032 459 K HA 0.274 4.595 4.320 0.001 0.000 0.209 459 K C 2.563 179.155 176.600 -0.012 0.000 1.048 459 K CA 1.736 58.014 56.287 -0.015 0.000 0.927 459 K CB -1.229 31.262 32.500 -0.015 0.000 0.712 459 K HN 0.897 nan 8.250 nan 0.000 0.441 460 A N -0.417 122.395 122.820 -0.014 0.000 2.248 460 A HA 0.402 4.723 4.320 0.001 0.000 0.210 460 A C 2.205 179.784 177.584 -0.008 0.000 1.174 460 A CA 1.226 53.257 52.037 -0.009 0.000 0.750 460 A CB -1.058 17.936 19.000 -0.010 0.000 0.780 460 A HN 1.714 nan 8.150 nan 0.000 0.478 461 G N -1.426 107.368 108.800 -0.010 0.000 2.175 461 G HA2 -0.231 3.730 3.960 0.001 0.000 0.265 461 G HA3 -0.231 3.730 3.960 0.001 0.000 0.265 461 G C 0.526 175.420 174.900 -0.009 0.000 0.979 461 G CA 1.086 46.182 45.100 -0.008 0.000 0.663 461 G HN 1.767 nan 8.290 nan 0.000 0.533 462 V N -3.550 116.357 119.914 -0.013 0.000 3.193 462 V HA 0.898 5.019 4.120 0.001 0.000 0.320 462 V C 0.188 176.269 176.094 -0.021 0.000 1.112 462 V CA -0.948 61.344 62.300 -0.014 0.000 1.026 462 V CB 2.024 33.839 31.823 -0.014 0.000 1.128 462 V HN 0.336 nan 8.190 nan 0.000 0.452 463 K N 1.371 121.756 120.400 -0.024 0.000 2.413 463 K HA 0.561 4.882 4.320 0.001 0.000 0.257 463 K C -1.493 175.087 176.600 -0.033 0.000 0.946 463 K CA -0.827 55.443 56.287 -0.029 0.000 0.823 463 K CB 1.734 34.219 32.500 -0.025 0.000 1.109 463 K HN 0.797 nan 8.250 nan 0.000 0.427 464 L N 5.374 126.572 121.223 -0.041 0.000 2.312 464 L HA 0.219 4.560 4.340 0.001 0.000 0.287 464 L C 0.098 176.951 176.870 -0.029 0.000 1.091 464 L CA 0.331 55.148 54.840 -0.038 0.000 0.846 464 L CB 0.552 42.576 42.059 -0.059 0.000 1.219 464 L HN 0.786 nan 8.230 nan 0.000 0.439 465 T N 0.650 115.190 114.554 -0.023 0.000 2.920 465 T HA 0.192 4.543 4.350 0.001 0.000 0.292 465 T C 0.944 175.648 174.700 0.007 0.000 1.093 465 T CA 0.045 62.138 62.100 -0.011 0.000 0.944 465 T CB 0.797 69.652 68.868 -0.022 0.000 1.605 465 T HN 0.214 nan 8.240 nan 0.000 0.590 466 V N 0.029 119.955 119.914 0.020 0.000 3.129 466 V HA 0.164 4.285 4.120 0.001 0.000 0.259 466 V C 2.169 178.278 176.094 0.025 0.000 1.116 466 V CA 0.622 62.944 62.300 0.037 0.000 1.127 466 V CB -0.949 30.906 31.823 0.054 0.000 0.742 466 V HN 0.750 nan 8.190 nan 0.000 0.474 467 L N 1.300 122.519 121.223 -0.006 0.000 2.017 467 L HA -0.040 4.301 4.340 0.001 0.000 0.208 467 L C 0.076 176.919 176.870 -0.044 0.000 1.073 467 L CA 2.245 57.060 54.840 -0.041 0.000 0.745 467 L CB -1.575 40.404 42.059 -0.133 0.000 0.894 467 L HN 0.348 nan 8.230 nan 0.000 0.432 468 P HA -0.199 nan 4.420 nan 0.000 0.216 468 P C 1.877 179.186 177.300 0.016 0.000 1.150 468 P CA 1.546 64.637 63.100 -0.016 0.000 0.837 468 P CB 0.010 31.705 31.700 -0.008 0.000 0.786 469 L N -1.663 119.577 121.223 0.030 0.000 2.109 469 L HA -0.114 4.227 4.340 0.001 0.000 0.207 469 L C 2.617 179.502 176.870 0.024 0.000 1.086 469 L CA 0.769 55.630 54.840 0.035 0.000 0.760 469 L CB -1.085 41.009 42.059 0.058 0.000 0.910 469 L HN -0.089 nan 8.230 nan 0.000 0.437 470 L N -0.306 120.940 121.223 0.037 0.000 2.046 470 L HA -0.173 4.168 4.340 0.001 0.000 0.208 470 L C 2.369 179.280 176.870 0.067 0.000 1.077 470 L CA 1.767 56.642 54.840 0.058 0.000 0.747 470 L CB -0.812 41.298 42.059 0.084 0.000 0.896 470 L HN 0.170 nan 8.230 nan 0.000 0.432 471 L N -1.180 120.078 121.223 0.058 0.000 2.017 471 L HA -0.213 4.128 4.340 0.001 0.000 0.208 471 L C 2.660 179.562 176.870 0.054 0.000 1.073 471 L CA 1.086 55.969 54.840 0.072 0.000 0.745 471 L CB -0.559 41.529 42.059 0.050 0.000 0.894 471 L HN 0.170 nan 8.230 nan 0.000 0.432 472 K N 0.139 120.560 120.400 0.035 0.000 2.032 472 K HA -0.160 4.161 4.320 0.001 0.000 0.209 472 K C 2.142 178.755 176.600 0.021 0.000 1.048 472 K CA 1.655 57.958 56.287 0.028 0.000 0.927 472 K CB -0.296 32.209 32.500 0.008 0.000 0.712 472 K HN 0.303 nan 8.250 nan 0.000 0.441 473 A N 0.607 123.422 122.820 -0.009 0.000 1.898 473 A HA -0.169 4.152 4.320 0.001 0.000 0.216 473 A C 2.641 180.206 177.584 -0.031 0.000 1.181 473 A CA 1.666 53.681 52.037 -0.038 0.000 0.620 473 A CB -0.921 18.038 19.000 -0.069 0.000 0.819 473 A HN 0.429 nan 8.150 nan 0.000 0.442 474 C N -0.920 118.363 119.300 -0.029 0.000 2.425 474 C HA 0.085 4.546 4.460 0.001 0.000 0.277 474 C C 3.280 178.206 174.990 -0.105 0.000 1.280 474 C CA 0.653 59.615 59.018 -0.094 0.000 1.744 474 C CB -1.343 26.370 27.740 -0.045 0.000 1.989 474 C HN 0.695 nan 8.230 nan 0.000 0.491 475 A N -0.703 122.105 122.820 -0.020 0.000 1.930 475 A HA -0.212 4.109 4.320 0.001 0.000 0.217 475 A C 1.976 179.561 177.584 0.001 0.000 1.175 475 A CA 1.656 53.689 52.037 -0.007 0.000 0.627 475 A CB -0.929 18.097 19.000 0.044 0.000 0.815 475 A HN 0.673 nan 8.150 nan 0.000 0.443 476 Y N 0.199 120.442 120.300 -0.094 0.000 2.181 476 Y HA -0.117 4.434 4.550 0.002 0.000 0.288 476 Y C 1.942 177.764 175.900 -0.130 0.000 1.146 476 Y CA 1.836 59.877 58.100 -0.097 0.000 1.164 476 Y CB -0.185 38.216 38.460 -0.098 0.000 0.982 476 Y HN 0.205 nan 8.280 nan 0.000 0.515 477 L N -0.841 120.334 121.223 -0.079 0.000 2.156 477 L HA -0.183 4.158 4.340 0.001 0.000 0.208 477 L C 2.009 178.776 176.870 -0.172 0.000 1.095 477 L CA 0.335 55.032 54.840 -0.238 0.000 0.770 477 L CB -0.376 41.377 42.059 -0.510 0.000 0.914 477 L HN 0.275 nan 8.230 nan 0.000 0.439 478 L N -0.232 120.917 121.223 -0.124 0.000 2.275 478 L HA -0.163 4.178 4.340 0.001 0.000 0.215 478 L C 2.322 179.147 176.870 -0.075 0.000 1.119 478 L CA 1.610 56.412 54.840 -0.064 0.000 0.790 478 L CB -0.716 41.261 42.059 -0.136 0.000 0.919 478 L HN 0.175 nan 8.230 nan 0.000 0.443 479 K N -1.002 119.312 120.400 -0.143 0.000 2.211 479 K HA -0.095 4.226 4.320 0.001 0.000 0.201 479 K C 1.839 178.327 176.600 -0.186 0.000 1.052 479 K CA 0.495 56.686 56.287 -0.161 0.000 0.973 479 K CB 0.272 32.651 32.500 -0.202 0.000 0.766 479 K HN 0.321 nan 8.250 nan 0.000 0.466 480 E N 0.873 120.920 120.200 -0.255 0.000 2.072 480 E HA -0.084 4.267 4.350 0.001 0.000 0.190 480 E C 0.164 176.717 176.600 -0.078 0.000 0.982 480 E CA 0.692 56.966 56.400 -0.210 0.000 0.803 480 E CB 0.288 29.823 29.700 -0.275 0.000 0.755 480 E HN 0.108 nan 8.360 nan 0.000 0.453 481 L N 2.599 123.816 121.223 -0.011 0.000 2.589 481 L HA 0.233 4.574 4.340 0.001 0.000 0.244 481 L C -1.765 175.214 176.870 0.181 0.000 1.159 481 L CA -1.299 53.619 54.840 0.129 0.000 1.074 481 L CB 1.216 43.414 42.059 0.232 0.000 1.391 481 L HN 0.086 nan 8.230 nan 0.000 0.423 482 P HA -0.171 nan 4.420 nan 0.000 0.220 482 P C 0.487 177.800 177.300 0.021 0.000 1.148 482 P CA 1.020 64.139 63.100 0.032 0.000 0.803 482 P CB 0.417 32.108 31.700 -0.015 0.000 0.782 483 D N -0.661 119.736 120.400 -0.004 0.000 2.311 483 D HA -0.120 4.521 4.640 0.001 0.000 0.212 483 D C 1.576 177.737 176.300 -0.231 0.000 0.972 483 D CA 0.874 54.790 54.000 -0.138 0.000 0.887 483 D CB -0.826 39.833 40.800 -0.235 0.000 0.915 483 D HN 0.263 nan 8.370 nan 0.000 0.497 484 F N 0.135 120.051 119.950 -0.058 0.000 2.367 484 F HA 0.014 4.542 4.527 0.002 0.000 0.298 484 F C 1.520 177.295 175.800 -0.041 0.000 1.094 484 F CA 0.296 58.253 58.000 -0.072 0.000 1.409 484 F CB -0.066 38.860 39.000 -0.122 0.000 1.064 484 F HN -0.172 nan 8.300 nan 0.000 0.528 485 N N 0.525 119.277 118.700 0.088 0.000 2.758 485 N HA 0.072 4.813 4.740 0.001 0.000 0.293 485 N C -0.550 174.914 175.510 -0.077 0.000 1.273 485 N CA -0.066 52.975 53.050 -0.015 0.000 1.022 485 N CB -0.181 38.265 38.487 -0.067 0.000 1.334 485 N HN 0.152 nan 8.380 nan 0.000 0.519 486 S N -1.855 113.806 115.700 -0.064 0.000 2.720 486 S HA 0.786 5.257 4.470 0.001 0.000 0.287 486 S C -0.768 173.796 174.600 -0.061 0.000 1.168 486 S CA -0.658 57.492 58.200 -0.082 0.000 0.832 486 S CB 1.621 64.772 63.200 -0.083 0.000 1.166 486 S HN -0.018 nan 8.310 nan 0.000 0.493 487 S N 0.132 115.802 115.700 -0.050 0.000 2.569 487 S HA 0.602 5.073 4.470 0.001 0.000 0.280 487 S C -1.464 173.115 174.600 -0.035 0.000 1.111 487 S CA -0.658 57.522 58.200 -0.034 0.000 0.887 487 S CB 1.356 64.549 63.200 -0.012 0.000 1.095 487 S HN 0.792 nan 8.310 nan 0.000 0.476 488 L N 3.152 124.354 121.223 -0.035 0.000 2.369 488 L HA 0.558 4.898 4.340 0.001 0.000 0.279 488 L C 0.531 177.388 176.870 -0.021 0.000 1.108 488 L CA 0.058 54.878 54.840 -0.034 0.000 0.852 488 L CB -0.211 41.825 42.059 -0.040 0.000 1.169 488 L HN 0.841 nan 8.230 nan 0.000 0.452 489 A N 6.947 129.756 122.820 -0.019 0.000 2.520 489 A HA 0.302 4.623 4.320 0.001 0.000 0.235 489 A C -1.473 176.104 177.584 -0.011 0.000 1.065 489 A CA -0.566 51.465 52.037 -0.011 0.000 0.764 489 A CB -0.455 18.539 19.000 -0.010 0.000 1.002 489 A HN 0.800 nan 8.150 nan 0.000 0.502 490 P HA -0.088 nan 4.420 nan 0.000 0.223 490 P C 1.270 178.563 177.300 -0.011 0.000 1.151 490 P CA 1.421 64.516 63.100 -0.008 0.000 0.787 490 P CB -0.027 31.671 31.700 -0.003 0.000 0.788 491 S N -1.232 114.461 115.700 -0.011 0.000 2.537 491 S HA 0.037 4.508 4.470 0.001 0.000 0.240 491 S C 1.926 176.515 174.600 -0.017 0.000 0.981 491 S CA 0.752 58.944 58.200 -0.012 0.000 0.948 491 S CB -1.703 61.491 63.200 -0.011 0.000 0.759 491 S HN 0.323 nan 8.310 nan 0.000 0.531 492 G N 0.048 108.836 108.800 -0.021 0.000 2.205 492 G HA2 -0.356 3.605 3.960 0.001 0.000 0.269 492 G HA3 -0.356 3.605 3.960 0.001 0.000 0.269 492 G C 0.725 175.609 174.900 -0.027 0.000 0.977 492 G CA 0.968 46.053 45.100 -0.026 0.000 0.652 492 G HN 1.199 nan 8.290 nan 0.000 0.539 493 Q N -1.539 118.247 119.800 -0.023 0.000 2.194 493 Q HA 0.850 5.191 4.340 0.001 0.000 0.214 493 Q C 0.770 176.756 176.000 -0.023 0.000 0.838 493 Q CA 1.610 57.399 55.803 -0.023 0.000 0.972 493 Q CB 0.656 29.383 28.738 -0.019 0.000 1.131 493 Q HN 2.435 nan 8.270 nan 0.000 0.498 494 A N -0.205 122.601 122.820 -0.024 0.000 2.606 494 A HA 0.819 5.140 4.320 0.001 0.000 0.293 494 A C -1.798 175.769 177.584 -0.028 0.000 1.082 494 A CA -0.535 51.488 52.037 -0.024 0.000 0.685 494 A CB 1.292 20.281 19.000 -0.017 0.000 1.284 494 A HN 0.372 nan 8.150 nan 0.000 0.408 495 L N 0.858 122.062 121.223 -0.032 0.000 2.329 495 L HA 0.587 4.928 4.340 0.001 0.000 0.279 495 L C -0.425 176.426 176.870 -0.030 0.000 1.014 495 L CA -0.067 54.751 54.840 -0.038 0.000 0.814 495 L CB 1.591 43.619 42.059 -0.051 0.000 1.257 495 L HN 0.582 nan 8.230 nan 0.000 0.424 496 I N 2.884 123.438 120.570 -0.027 0.000 2.291 496 I HA 0.299 4.470 4.170 0.001 0.000 0.290 496 I C 0.233 176.327 176.117 -0.038 0.000 1.050 496 I CA -0.371 60.918 61.300 -0.018 0.000 1.245 496 I CB 0.468 38.467 38.000 -0.002 0.000 1.405 496 I HN 0.494 nan 8.210 nan 0.000 0.478 497 R N 6.088 126.563 120.500 -0.041 0.000 2.298 497 R HA 0.261 4.602 4.340 0.001 0.000 0.310 497 R C -0.434 175.817 176.300 -0.081 0.000 1.068 497 R CA -0.299 55.762 56.100 -0.064 0.000 0.957 497 R CB 0.673 30.943 30.300 -0.050 0.000 1.003 497 R HN 0.426 nan 8.270 nan 0.000 0.454 498 K N 3.118 123.414 120.400 -0.173 0.000 2.201 498 K HA 0.157 4.478 4.320 0.001 0.000 0.278 498 K C 0.292 176.741 176.600 -0.252 0.000 1.027 498 K CA -0.616 55.477 56.287 -0.323 0.000 0.909 498 K CB 1.353 33.401 32.500 -0.754 0.000 1.062 498 K HN 0.231 nan 8.250 nan 0.000 0.465 499 K N 2.072 122.443 120.400 -0.050 0.000 2.417 499 K HA 0.055 4.376 4.320 0.001 0.000 0.196 499 K C 0.052 176.689 176.600 0.063 0.000 1.023 499 K CA 0.260 56.553 56.287 0.010 0.000 1.122 499 K CB -0.051 32.490 32.500 0.068 0.000 0.850 499 K HN 0.508 nan 8.250 nan 0.000 0.521 500 Y N -2.587 117.659 120.300 -0.089 0.000 2.534 500 Y HA 0.603 5.154 4.550 0.001 0.000 0.329 500 Y C 0.096 175.881 175.900 -0.190 0.000 1.154 500 Y CA -1.747 56.267 58.100 -0.144 0.000 1.192 500 Y CB 0.880 39.191 38.460 -0.248 0.000 1.275 500 Y HN -0.327 nan 8.280 nan 0.000 0.491 501 V N 2.735 122.628 119.914 -0.035 0.000 2.327 501 V HA 0.309 4.430 4.120 0.001 0.000 0.272 501 V C -1.023 175.137 176.094 0.111 0.000 1.019 501 V CA -0.600 61.677 62.300 -0.037 0.000 0.814 501 V CB -0.566 31.263 31.823 0.011 0.000 1.040 501 V HN 0.913 nan 8.190 nan 0.000 0.440 502 H N 4.126 123.320 119.070 0.207 0.000 2.492 502 H HA 0.753 5.310 4.556 0.001 0.000 0.345 502 H C -0.689 174.760 175.328 0.201 0.000 1.136 502 H CA -0.866 55.306 56.048 0.208 0.000 1.202 502 H CB 2.473 32.376 29.762 0.236 0.000 1.524 502 H HN 0.426 nan 8.280 nan 0.000 0.506 503 I N 1.556 122.326 120.570 0.334 0.000 2.582 503 I HA 0.382 4.553 4.170 0.001 0.000 0.292 503 I C 0.358 176.672 176.117 0.328 0.000 1.066 503 I CA -0.701 60.795 61.300 0.328 0.000 1.053 503 I CB 2.277 40.469 38.000 0.319 0.000 1.241 503 I HN 0.697 nan 8.210 nan 0.000 0.421 504 G N 4.357 113.331 108.800 0.289 0.000 2.461 504 G HA2 0.771 4.732 3.960 0.001 0.000 0.329 504 G HA3 0.771 4.732 3.960 0.001 0.000 0.329 504 G C -1.259 173.830 174.900 0.315 0.000 1.170 504 G CA -0.368 44.865 45.100 0.222 0.000 0.935 504 G HN 0.555 nan 8.290 nan 0.000 0.492 505 F N -1.272 118.735 119.950 0.096 0.000 2.601 505 F HA 0.786 5.314 4.527 0.002 0.000 0.309 505 F C -0.113 175.733 175.800 0.077 0.000 1.089 505 F CA -1.871 56.184 58.000 0.092 0.000 0.940 505 F CB 1.415 40.474 39.000 0.098 0.000 1.273 505 F HN 0.688 nan 8.300 nan 0.000 0.450 506 A N 2.466 125.411 122.820 0.208 0.000 2.362 506 A HA 0.662 4.983 4.320 0.001 0.000 0.276 506 A C -0.920 176.732 177.584 0.113 0.000 1.153 506 A CA -0.554 51.538 52.037 0.091 0.000 0.813 506 A CB 0.457 19.532 19.000 0.125 0.000 1.081 506 A HN 0.775 nan 8.150 nan 0.000 0.507 507 V N 3.850 123.770 119.914 0.010 0.000 2.448 507 V HA 0.278 4.399 4.120 0.001 0.000 0.295 507 V C -0.684 175.428 176.094 0.029 0.000 1.025 507 V CA -0.770 61.556 62.300 0.043 0.000 0.859 507 V CB 1.808 33.623 31.823 -0.013 0.000 0.988 507 V HN 0.877 nan 8.190 nan 0.000 0.431 508 D N 3.393 123.823 120.400 0.050 0.000 2.373 508 D HA 0.397 5.038 4.640 0.001 0.000 0.227 508 D C 0.266 176.580 176.300 0.024 0.000 1.091 508 D CA 0.128 54.148 54.000 0.033 0.000 0.840 508 D CB 2.140 42.964 40.800 0.040 0.000 1.060 508 D HN 0.699 nan 8.370 nan 0.000 0.502 509 T N -0.478 114.082 114.554 0.010 0.000 2.948 509 T HA 0.455 4.805 4.350 0.001 0.000 0.285 509 T C -1.993 172.708 174.700 0.002 0.000 1.019 509 T CA -1.943 60.161 62.100 0.006 0.000 1.013 509 T CB 2.297 71.165 68.868 -0.001 0.000 1.117 509 T HN -0.115 nan 8.240 nan 0.000 0.533 510 P HA 0.095 nan 4.420 nan 0.000 0.221 510 P C 0.652 177.949 177.300 -0.004 0.000 1.150 510 P CA 0.685 63.784 63.100 -0.001 0.000 0.800 510 P CB 0.064 31.764 31.700 -0.001 0.000 0.787 511 D N -1.433 118.965 120.400 -0.004 0.000 2.323 511 D HA 0.207 4.848 4.640 0.001 0.000 0.209 511 D C 1.060 177.356 176.300 -0.006 0.000 0.973 511 D CA 0.969 54.966 54.000 -0.005 0.000 0.874 511 D CB 0.111 40.908 40.800 -0.004 0.000 0.930 511 D HN 0.123 nan 8.370 nan 0.000 0.521 512 G N -0.864 107.932 108.800 -0.006 0.000 2.350 512 G HA2 0.106 4.067 3.960 0.001 0.000 0.282 512 G HA3 0.106 4.067 3.960 0.001 0.000 0.282 512 G C -1.852 173.045 174.900 -0.006 0.000 1.314 512 G CA -0.725 44.371 45.100 -0.007 0.000 0.915 512 G HN 0.172 nan 8.290 nan 0.000 0.499 513 L N 0.273 121.493 121.223 -0.005 0.000 2.331 513 L HA 0.844 5.185 4.340 0.001 0.000 0.278 513 L C -0.282 176.579 176.870 -0.015 0.000 1.106 513 L CA -0.370 54.468 54.840 -0.004 0.000 0.824 513 L CB 0.652 42.712 42.059 0.002 0.000 1.142 513 L HN 0.552 nan 8.230 nan 0.000 0.443 514 L N 5.256 126.460 121.223 -0.031 0.000 2.370 514 L HA 0.610 4.951 4.340 0.001 0.000 0.266 514 L C -0.999 175.814 176.870 -0.095 0.000 1.002 514 L CA -0.929 53.878 54.840 -0.055 0.000 0.818 514 L CB 2.357 44.379 42.059 -0.063 0.000 1.325 514 L HN 0.298 nan 8.230 nan 0.000 0.418 515 V N 2.681 122.529 119.914 -0.109 0.000 2.383 515 V HA 0.224 4.345 4.120 0.001 0.000 0.261 515 V C -2.137 173.825 176.094 -0.221 0.000 0.987 515 V CA -1.295 60.906 62.300 -0.166 0.000 0.853 515 V CB 0.812 32.597 31.823 -0.062 0.000 1.095 515 V HN 0.577 nan 8.190 nan 0.000 0.461 516 P HA 0.068 nan 4.420 nan 0.000 0.265 516 P C -0.406 176.749 177.300 -0.241 0.000 1.187 516 P CA 0.402 63.315 63.100 -0.312 0.000 0.766 516 P CB 1.609 33.071 31.700 -0.398 0.000 0.820 517 V N 4.811 124.699 119.914 -0.044 0.000 2.435 517 V HA 0.331 4.452 4.120 0.001 0.000 0.290 517 V C 0.693 176.871 176.094 0.140 0.000 1.030 517 V CA -0.689 61.663 62.300 0.086 0.000 0.881 517 V CB 1.369 33.248 31.823 0.093 0.000 0.983 517 V HN 0.382 nan 8.190 nan 0.000 0.445 518 I N 5.519 126.227 120.570 0.230 0.000 2.336 518 I HA 0.479 4.649 4.170 0.001 0.000 0.292 518 I C 0.218 176.430 176.117 0.157 0.000 0.991 518 I CA -0.637 60.778 61.300 0.191 0.000 1.227 518 I CB 1.078 39.216 38.000 0.229 0.000 1.366 518 I HN 0.440 nan 8.210 nan 0.000 0.466 519 R N 5.248 125.776 120.500 0.047 0.000 2.404 519 R HA 0.280 4.620 4.340 0.001 0.000 0.291 519 R C -0.061 176.329 176.300 0.151 0.000 1.025 519 R CA -0.637 55.434 56.100 -0.049 0.000 0.991 519 R CB 0.648 30.734 30.300 -0.356 0.000 1.053 519 R HN 0.626 nan 8.270 nan 0.000 0.479 520 N N 0.756 119.698 118.700 0.402 0.000 2.708 520 N HA -0.149 4.592 4.740 0.001 0.000 0.255 520 N C 0.866 176.480 175.510 0.172 0.000 1.046 520 N CA 0.473 53.688 53.050 0.275 0.000 0.715 520 N CB -1.065 37.532 38.487 0.183 0.000 0.895 520 N HN 0.358 nan 8.380 nan 0.000 0.545 521 V N 0.484 120.505 119.914 0.178 0.000 2.490 521 V HA -0.261 3.860 4.120 0.001 0.000 0.250 521 V C 2.228 178.380 176.094 0.097 0.000 1.061 521 V CA 2.308 64.685 62.300 0.128 0.000 1.064 521 V CB -0.202 31.702 31.823 0.135 0.000 0.670 521 V HN 0.565 nan 8.190 nan 0.000 0.461 522 D N -0.094 120.363 120.400 0.096 0.000 2.263 522 D HA -0.261 4.379 4.640 0.001 0.000 0.208 522 D C 1.757 178.101 176.300 0.072 0.000 0.971 522 D CA 1.181 55.227 54.000 0.077 0.000 0.867 522 D CB -0.207 40.630 40.800 0.063 0.000 0.929 522 D HN 0.524 nan 8.370 nan 0.000 0.492 523 Q N -0.494 119.352 119.800 0.076 0.000 2.282 523 Q HA 0.191 4.532 4.340 0.001 0.000 0.206 523 Q C 0.015 176.048 176.000 0.055 0.000 0.878 523 Q CA 0.041 55.882 55.803 0.063 0.000 0.944 523 Q CB 0.760 29.538 28.738 0.066 0.000 1.100 523 Q HN 0.177 nan 8.270 nan 0.000 0.509 524 K N -0.053 120.381 120.400 0.057 0.000 2.295 524 K HA 0.440 4.760 4.320 0.001 0.000 0.239 524 K C -0.342 176.283 176.600 0.042 0.000 0.991 524 K CA -0.568 55.747 56.287 0.048 0.000 0.845 524 K CB 1.892 34.423 32.500 0.052 0.000 1.197 524 K HN -0.032 nan 8.250 nan 0.000 0.441 525 S N 0.204 115.926 115.700 0.036 0.000 2.730 525 S HA 0.300 4.770 4.470 0.001 0.000 0.284 525 S C 1.259 175.881 174.600 0.036 0.000 1.153 525 S CA -0.807 57.414 58.200 0.035 0.000 0.995 525 S CB 0.417 63.637 63.200 0.033 0.000 1.058 525 S HN 0.563 nan 8.310 nan 0.000 0.552 526 L N 0.058 121.307 121.223 0.044 0.000 2.046 526 L HA -0.076 4.265 4.340 0.001 0.000 0.208 526 L C 2.331 179.219 176.870 0.029 0.000 1.077 526 L CA 1.204 56.072 54.840 0.046 0.000 0.747 526 L CB -0.745 41.366 42.059 0.086 0.000 0.896 526 L HN 0.645 nan 8.230 nan 0.000 0.432 527 L N -1.021 120.218 121.223 0.027 0.000 2.156 527 L HA -0.146 4.195 4.340 0.001 0.000 0.208 527 L C 2.666 179.543 176.870 0.012 0.000 1.095 527 L CA 0.836 55.683 54.840 0.012 0.000 0.770 527 L CB -0.426 41.638 42.059 0.009 0.000 0.914 527 L HN 0.346 nan 8.230 nan 0.000 0.439 528 Q N 0.211 120.022 119.800 0.019 0.000 2.020 528 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 528 Q C 2.364 178.376 176.000 0.020 0.000 0.982 528 Q CA 1.403 57.219 55.803 0.021 0.000 0.838 528 Q CB -0.190 28.565 28.738 0.028 0.000 0.899 528 Q HN 0.491 nan 8.270 nan 0.000 0.423 529 L N 0.166 121.400 121.223 0.019 0.000 2.083 529 L HA -0.162 4.178 4.340 0.001 0.000 0.209 529 L C 2.496 179.356 176.870 -0.017 0.000 1.083 529 L CA 0.877 55.722 54.840 0.009 0.000 0.752 529 L CB -0.578 41.487 42.059 0.010 0.000 0.899 529 L HN 0.205 nan 8.230 nan 0.000 0.433 530 A N 0.089 122.900 122.820 -0.016 0.000 1.930 530 A HA -0.125 4.196 4.320 0.001 0.000 0.217 530 A C 2.556 180.128 177.584 -0.020 0.000 1.175 530 A CA 1.625 53.645 52.037 -0.030 0.000 0.627 530 A CB -0.617 18.370 19.000 -0.021 0.000 0.815 530 A HN 0.383 nan 8.150 nan 0.000 0.443 531 A N -0.395 122.424 122.820 -0.003 0.000 1.858 531 A HA -0.182 4.139 4.320 0.001 0.000 0.216 531 A C 2.030 179.627 177.584 0.022 0.000 1.190 531 A CA 1.797 53.839 52.037 0.008 0.000 0.617 531 A CB -0.585 18.422 19.000 0.012 0.000 0.827 531 A HN 0.618 nan 8.150 nan 0.000 0.443 532 E N -0.398 119.820 120.200 0.030 0.000 2.077 532 E HA -0.100 4.250 4.350 0.001 0.000 0.193 532 E C 2.200 178.858 176.600 0.097 0.000 0.989 532 E CA 0.916 57.352 56.400 0.059 0.000 0.800 532 E CB -0.239 29.498 29.700 0.062 0.000 0.746 532 E HN 0.554 nan 8.360 nan 0.000 0.452 533 A N 1.218 124.062 122.820 0.040 0.000 1.883 533 A HA -0.194 4.127 4.320 0.001 0.000 0.217 533 A C 2.400 180.056 177.584 0.119 0.000 1.186 533 A CA 2.047 54.075 52.037 -0.015 0.000 0.624 533 A CB -0.919 17.908 19.000 -0.288 0.000 0.822 533 A HN 0.400 nan 8.150 nan 0.000 0.444 534 A N -0.567 122.280 122.820 0.045 0.000 1.933 534 A HA -0.187 4.134 4.320 0.001 0.000 0.218 534 A C 2.080 179.710 177.584 0.078 0.000 1.175 534 A CA 1.841 53.910 52.037 0.054 0.000 0.628 534 A CB -0.536 18.475 19.000 0.018 0.000 0.814 534 A HN 0.708 nan 8.150 nan 0.000 0.444 535 E N 0.051 120.297 120.200 0.076 0.000 2.017 535 E HA -0.176 4.174 4.350 0.001 0.000 0.193 535 E C 2.003 178.653 176.600 0.082 0.000 0.997 535 E CA 1.278 57.717 56.400 0.065 0.000 0.804 535 E CB -0.267 29.466 29.700 0.055 0.000 0.757 535 E HN 0.604 nan 8.360 nan 0.000 0.448 536 L N 0.652 121.951 121.223 0.126 0.000 2.042 536 L HA -0.217 4.124 4.340 0.001 0.000 0.210 536 L C 2.791 179.722 176.870 0.101 0.000 1.076 536 L CA 1.293 56.203 54.840 0.117 0.000 0.749 536 L CB -0.580 41.590 42.059 0.186 0.000 0.893 536 L HN 0.242 nan 8.230 nan 0.000 0.432 537 A N 0.106 123.036 122.820 0.185 0.000 1.902 537 A HA -0.240 4.081 4.320 0.001 0.000 0.217 537 A C 2.422 180.048 177.584 0.069 0.000 1.181 537 A CA 2.161 54.284 52.037 0.142 0.000 0.623 537 A CB -0.856 18.263 19.000 0.198 0.000 0.818 537 A HN 0.455 nan 8.150 nan 0.000 0.443 538 E N 0.423 120.658 120.200 0.059 0.000 2.047 538 E HA -0.215 4.136 4.350 0.001 0.000 0.191 538 E C 1.970 178.584 176.600 0.024 0.000 0.987 538 E CA 1.734 58.154 56.400 0.034 0.000 0.799 538 E CB -0.693 29.024 29.700 0.028 0.000 0.752 538 E HN 0.763 nan 8.360 nan 0.000 0.449 539 K N 0.081 120.496 120.400 0.025 0.000 2.152 539 K HA 0.007 4.328 4.320 0.001 0.000 0.206 539 K C 2.523 179.125 176.600 0.003 0.000 1.048 539 K CA 1.161 57.455 56.287 0.013 0.000 0.933 539 K CB -0.216 32.291 32.500 0.012 0.000 0.721 539 K HN 0.381 nan 8.250 nan 0.000 0.447 540 A N 1.327 124.146 122.820 -0.001 0.000 1.873 540 A HA -0.150 4.170 4.320 0.001 0.000 0.215 540 A C 2.031 179.611 177.584 -0.006 0.000 1.186 540 A CA 1.353 53.380 52.037 -0.017 0.000 0.616 540 A CB -0.361 18.617 19.000 -0.036 0.000 0.823 540 A HN 0.173 nan 8.150 nan 0.000 0.442 541 R N -0.172 120.330 120.500 0.004 0.000 2.189 541 R HA -0.002 4.339 4.340 0.001 0.000 0.223 541 R C 1.286 177.588 176.300 0.003 0.000 1.092 541 R CA 1.246 57.349 56.100 0.005 0.000 0.989 541 R CB -0.102 30.204 30.300 0.010 0.000 0.876 541 R HN 0.436 nan 8.270 nan 0.000 0.457 542 S N 0.240 115.942 115.700 0.004 0.000 2.597 542 S HA 0.105 4.576 4.470 0.001 0.000 0.224 542 S C -0.057 174.543 174.600 0.001 0.000 0.955 542 S CA -0.168 58.034 58.200 0.003 0.000 0.933 542 S CB 0.429 63.632 63.200 0.005 0.000 0.788 542 S HN 0.144 nan 8.310 nan 0.000 0.488 543 K N 0.196 120.595 120.400 -0.002 0.000 3.048 543 K HA -0.225 4.096 4.320 0.001 0.000 0.274 543 K C 0.782 177.381 176.600 -0.003 0.000 1.098 543 K CA 1.391 57.676 56.287 -0.003 0.000 0.807 543 K CB -2.298 30.201 32.500 -0.002 0.000 1.217 543 K HN 0.462 nan 8.250 nan 0.000 0.477 544 K N 0.100 120.499 120.400 -0.002 0.000 2.440 544 K HA 0.360 4.681 4.320 0.001 0.000 0.206 544 K C 0.109 176.708 176.600 -0.002 0.000 1.025 544 K CA 0.280 56.567 56.287 -0.000 0.000 1.135 544 K CB 0.348 32.850 32.500 0.002 0.000 0.856 544 K HN 0.191 nan 8.250 nan 0.000 0.502 545 L N 1.096 122.315 121.223 -0.007 0.000 2.292 545 L HA 0.682 5.022 4.340 0.001 0.000 0.284 545 L C 0.499 177.363 176.870 -0.011 0.000 1.065 545 L CA -0.425 54.408 54.840 -0.011 0.000 0.806 545 L CB 1.634 43.679 42.059 -0.023 0.000 1.175 545 L HN 0.213 nan 8.230 nan 0.000 0.431 546 G N 2.943 111.737 108.800 -0.009 0.000 2.379 546 G HA2 0.497 4.458 3.960 0.001 0.000 0.327 546 G HA3 0.497 4.458 3.960 0.001 0.000 0.327 546 G C 0.724 175.619 174.900 -0.008 0.000 1.145 546 G CA -0.112 44.984 45.100 -0.007 0.000 0.905 546 G HN 1.070 nan 8.290 nan 0.000 0.466 547 A N 2.018 124.835 122.820 -0.006 0.000 2.082 547 A HA -0.275 4.046 4.320 0.001 0.000 0.224 547 A C 2.006 179.588 177.584 -0.002 0.000 1.179 547 A CA 2.680 54.715 52.037 -0.004 0.000 0.670 547 A CB -0.592 18.408 19.000 0.000 0.000 0.817 547 A HN 0.772 nan 8.150 nan 0.000 0.475 548 D N 0.080 120.477 120.400 -0.004 0.000 2.154 548 D HA -0.146 4.494 4.640 0.001 0.000 0.190 548 D C 1.732 178.027 176.300 -0.009 0.000 1.003 548 D CA 2.220 56.216 54.000 -0.007 0.000 0.849 548 D CB -0.368 40.426 40.800 -0.009 0.000 0.942 548 D HN 0.439 nan 8.370 nan 0.000 0.446 549 A N -1.063 121.750 122.820 -0.011 0.000 2.239 549 A HA 0.140 4.461 4.320 0.001 0.000 0.209 549 A C 1.683 179.257 177.584 -0.017 0.000 1.171 549 A CA 0.330 52.359 52.037 -0.014 0.000 0.768 549 A CB -0.508 18.483 19.000 -0.016 0.000 0.790 549 A HN 0.353 nan 8.150 nan 0.000 0.478 550 M N -0.238 119.356 119.600 -0.009 0.000 2.869 550 M HA 0.285 4.766 4.480 0.001 0.000 0.353 550 M C -0.258 176.054 176.300 0.020 0.000 1.224 550 M CA 0.367 55.663 55.300 -0.007 0.000 0.917 550 M CB 0.335 32.926 32.600 -0.013 0.000 1.322 550 M HN 0.357 nan 8.290 nan 0.000 0.516 551 Q N -1.264 118.558 119.800 0.035 0.000 2.421 551 Q HA 0.625 4.966 4.340 0.001 0.000 0.280 551 Q C 0.316 176.384 176.000 0.115 0.000 1.085 551 Q CA -0.324 55.516 55.803 0.061 0.000 0.807 551 Q CB 2.236 30.999 28.738 0.042 0.000 1.405 551 Q HN 0.439 nan 8.270 nan 0.000 0.419 552 G N 0.812 109.699 108.800 0.145 0.000 2.366 552 G HA2 -0.184 3.777 3.960 0.001 0.000 0.299 552 G HA3 -0.184 3.777 3.960 0.001 0.000 0.299 552 G C -0.022 175.100 174.900 0.368 0.000 1.020 552 G CA 0.478 45.724 45.100 0.243 0.000 1.026 552 G HN 0.674 nan 8.290 nan 0.000 0.512 553 A N -1.328 121.650 122.820 0.263 0.000 2.271 553 A HA 0.680 5.001 4.320 0.001 0.000 0.288 553 A C 1.392 179.099 177.584 0.205 0.000 1.094 553 A CA 0.242 52.441 52.037 0.269 0.000 0.828 553 A CB 0.945 20.067 19.000 0.202 0.000 1.091 553 A HN 0.971 nan 8.150 nan 0.000 0.493 554 C N -1.265 118.142 119.300 0.179 0.000 2.935 554 C HA 0.515 4.975 4.460 0.001 0.000 0.308 554 C C 0.177 175.316 174.990 0.249 0.000 1.263 554 C CA 0.042 59.126 59.018 0.109 0.000 1.738 554 C CB -1.412 26.322 27.740 -0.011 0.000 2.237 554 C HN 0.698 nan 8.230 nan 0.000 0.600 555 F N -0.166 119.827 119.950 0.072 0.000 2.713 555 F HA 0.538 5.066 4.527 0.001 0.000 0.311 555 F C -1.136 174.730 175.800 0.110 0.000 1.141 555 F CA -0.136 57.913 58.000 0.081 0.000 0.939 555 F CB 1.070 40.122 39.000 0.087 0.000 1.325 555 F HN -0.193 nan 8.300 nan 0.000 0.453 556 T N 4.318 118.691 114.554 -0.301 0.000 2.900 556 T HA 0.639 4.990 4.350 0.001 0.000 0.295 556 T C -0.988 173.635 174.700 -0.129 0.000 1.044 556 T CA -0.498 61.554 62.100 -0.079 0.000 0.995 556 T CB 1.709 70.532 68.868 -0.074 0.000 1.072 556 T HN 0.440 nan 8.240 nan 0.000 0.473 557 I N 1.997 122.646 120.570 0.132 0.000 2.404 557 I HA 0.495 4.666 4.170 0.001 0.000 0.293 557 I C -0.032 176.200 176.117 0.191 0.000 0.992 557 I CA -0.664 60.735 61.300 0.163 0.000 1.149 557 I CB 1.910 40.059 38.000 0.249 0.000 1.315 557 I HN 0.495 nan 8.210 nan 0.000 0.446 558 S N 4.519 120.332 115.700 0.189 0.000 2.669 558 S HA 0.355 4.826 4.470 0.001 0.000 0.315 558 S C -0.663 174.135 174.600 0.330 0.000 1.106 558 S CA -0.369 57.988 58.200 0.262 0.000 1.107 558 S CB 1.030 64.405 63.200 0.292 0.000 0.990 558 S HN 0.584 nan 8.310 nan 0.000 0.471 559 S N 5.121 120.993 115.700 0.287 0.000 2.448 559 S HA 0.515 4.986 4.470 0.001 0.000 0.320 559 S C 0.414 175.149 174.600 0.225 0.000 1.071 559 S CA -0.706 57.658 58.200 0.273 0.000 1.113 559 S CB 0.253 63.597 63.200 0.240 0.000 0.972 559 S HN 0.818 nan 8.310 nan 0.000 0.465 560 L N 4.570 125.834 121.223 0.068 0.000 2.728 560 L HA 0.310 4.651 4.340 0.001 0.000 0.238 560 L C 2.334 179.032 176.870 -0.286 0.000 1.143 560 L CA -0.005 54.693 54.840 -0.237 0.000 0.937 560 L CB -0.254 41.577 42.059 -0.380 0.000 1.225 560 L HN 0.833 nan 8.230 nan 0.000 0.507 561 G N 0.849 109.629 108.800 -0.034 0.000 2.503 561 G HA2 -0.341 3.620 3.960 0.001 0.000 0.221 561 G HA3 -0.341 3.620 3.960 0.001 0.000 0.221 561 G C 1.231 176.116 174.900 -0.025 0.000 1.131 561 G CA 1.443 46.552 45.100 0.015 0.000 0.756 561 G HN 0.720 nan 8.290 nan 0.000 0.572 562 H N -0.993 118.091 119.070 0.024 0.000 2.559 562 H HA 0.334 4.891 4.556 0.001 0.000 0.273 562 H C 1.966 177.295 175.328 0.002 0.000 1.000 562 H CA 0.813 56.869 56.048 0.014 0.000 1.195 562 H CB -0.116 29.656 29.762 0.017 0.000 1.368 562 H HN 0.452 nan 8.280 nan 0.000 0.592 563 I N -0.872 119.474 120.570 -0.373 0.000 3.443 563 I HA 0.415 4.586 4.170 0.001 0.000 0.277 563 I C 1.181 177.211 176.117 -0.145 0.000 1.169 563 I CA 0.489 61.651 61.300 -0.231 0.000 1.419 563 I CB 0.863 38.674 38.000 -0.315 0.000 1.331 563 I HN 0.542 nan 8.210 nan 0.000 0.458 564 G N -0.019 108.690 108.800 -0.150 0.000 2.320 564 G HA2 0.402 4.362 3.960 0.001 0.000 0.274 564 G HA3 0.402 4.362 3.960 0.001 0.000 0.274 564 G C -0.500 174.355 174.900 -0.076 0.000 1.324 564 G CA -0.146 44.905 45.100 -0.081 0.000 0.957 564 G HN 0.783 nan 8.290 nan 0.000 0.481 565 G N -2.730 106.044 108.800 -0.044 0.000 2.675 565 G HA2 0.345 4.306 3.960 0.001 0.000 0.686 565 G HA3 0.345 4.306 3.960 0.001 0.000 0.686 565 G C 0.442 175.353 174.900 0.018 0.000 1.215 565 G CA 0.576 45.661 45.100 -0.025 0.000 0.777 565 G HN 1.648 nan 8.290 nan 0.000 0.638 566 T N 0.393 114.966 114.554 0.032 0.000 3.040 566 T HA 0.646 4.996 4.350 0.001 0.000 0.252 566 T C 0.994 175.744 174.700 0.084 0.000 1.064 566 T CA 2.277 64.400 62.100 0.038 0.000 1.110 566 T CB -0.193 68.674 68.868 -0.002 0.000 0.921 566 T HN 2.173 nan 8.240 nan 0.000 0.480 567 A N 0.818 123.733 122.820 0.159 0.000 2.517 567 A HA 0.562 4.883 4.320 0.001 0.000 0.296 567 A C -2.057 175.786 177.584 0.432 0.000 0.983 567 A CA -1.071 51.131 52.037 0.274 0.000 0.634 567 A CB 0.282 19.323 19.000 0.068 0.000 1.341 567 A HN 0.310 nan 8.150 nan 0.000 0.438 568 F N -2.006 118.076 119.950 0.221 0.000 2.779 568 F HA 0.829 5.357 4.527 0.001 0.000 0.316 568 F C -0.095 175.841 175.800 0.226 0.000 1.164 568 F CA -0.381 57.720 58.000 0.170 0.000 0.924 568 F CB 1.241 40.289 39.000 0.079 0.000 1.348 568 F HN 0.919 nan 8.300 nan 0.000 0.467 569 T N 0.618 115.302 114.554 0.216 0.000 3.154 569 T HA 0.556 4.907 4.350 0.001 0.000 0.381 569 T C -2.582 172.117 174.700 -0.003 0.000 1.368 569 T CA -1.522 60.596 62.100 0.030 0.000 1.155 569 T CB 0.343 69.280 68.868 0.114 0.000 1.120 569 T HN 0.631 nan 8.240 nan 0.000 0.570 570 P HA 0.409 nan 4.420 nan 0.000 0.273 570 P C -0.409 176.898 177.300 0.012 0.000 1.250 570 P CA -0.684 62.410 63.100 -0.009 0.000 0.793 570 P CB 1.161 32.782 31.700 -0.132 0.000 1.011 571 I N 0.520 121.122 120.570 0.053 0.000 2.354 571 I HA 0.128 4.299 4.170 0.001 0.000 0.292 571 I C 0.295 176.532 176.117 0.200 0.000 0.989 571 I CA -1.231 60.130 61.300 0.102 0.000 1.188 571 I CB 1.711 39.744 38.000 0.055 0.000 1.342 571 I HN 0.026 nan 8.210 nan 0.000 0.457 572 V N 5.640 125.775 119.914 0.368 0.000 2.644 572 V HA -0.155 3.966 4.120 0.001 0.000 0.305 572 V C 0.752 176.936 176.094 0.151 0.000 1.053 572 V CA 0.326 62.725 62.300 0.165 0.000 1.186 572 V CB 0.095 31.929 31.823 0.019 0.000 0.895 572 V HN 0.689 nan 8.190 nan 0.000 0.490 573 N N 4.296 123.038 118.700 0.069 0.000 3.188 573 N HA 0.339 5.080 4.740 0.001 0.000 0.279 573 N C 0.182 175.721 175.510 0.048 0.000 1.213 573 N CA 0.030 53.116 53.050 0.060 0.000 1.138 573 N CB 0.239 38.747 38.487 0.035 0.000 1.417 573 N HN 0.866 nan 8.380 nan 0.000 0.526 574 A N 2.318 125.170 122.820 0.053 0.000 2.540 574 A HA 0.162 4.483 4.320 0.001 0.000 0.239 574 A C -1.033 176.572 177.584 0.035 0.000 1.061 574 A CA -0.687 51.368 52.037 0.031 0.000 0.758 574 A CB 0.062 19.079 19.000 0.029 0.000 0.991 574 A HN 0.613 nan 8.150 nan 0.000 0.502 575 P HA 0.101 nan 4.420 nan 0.000 0.257 575 P C -0.063 177.246 177.300 0.015 0.000 1.325 575 P CA 0.108 63.218 63.100 0.018 0.000 0.850 575 P CB 0.225 31.939 31.700 0.022 0.000 1.324 576 E N -0.451 119.763 120.200 0.025 0.000 2.392 576 E HA 0.128 4.479 4.350 0.001 0.000 0.256 576 E C 0.537 177.140 176.600 0.005 0.000 1.145 576 E CA -0.481 55.937 56.400 0.029 0.000 0.929 576 E CB 1.374 31.099 29.700 0.042 0.000 0.998 576 E HN -0.209 nan 8.360 nan 0.000 0.442 577 V N 0.481 120.403 119.914 0.012 0.000 3.578 577 V HA 0.307 4.428 4.120 0.001 0.000 0.290 577 V C -0.328 175.774 176.094 0.013 0.000 1.376 577 V CA 0.706 62.995 62.300 -0.019 0.000 1.083 577 V CB 0.267 32.056 31.823 -0.057 0.000 0.911 577 V HN 0.668 nan 8.190 nan 0.000 0.433 578 A N 0.019 122.862 122.820 0.037 0.000 2.612 578 A HA 0.789 5.110 4.320 0.001 0.000 0.293 578 A C -1.597 175.814 177.584 -0.289 0.000 1.075 578 A CA -0.367 51.676 52.037 0.011 0.000 0.680 578 A CB 1.867 21.003 19.000 0.225 0.000 1.279 578 A HN 0.152 nan 8.150 nan 0.000 0.411 579 I N 1.283 121.643 120.570 -0.350 0.000 2.656 579 I HA 0.552 4.723 4.170 0.001 0.000 0.292 579 I C -1.770 174.119 176.117 -0.381 0.000 1.144 579 I CA -0.944 60.053 61.300 -0.505 0.000 1.038 579 I CB 1.525 39.394 38.000 -0.218 0.000 1.244 579 I HN 0.702 nan 8.210 nan 0.000 0.420 580 L N 7.322 128.342 121.223 -0.339 0.000 2.287 580 L HA 0.650 4.991 4.340 0.001 0.000 0.287 580 L C -0.129 176.705 176.870 -0.060 0.000 1.022 580 L CA -0.158 54.640 54.840 -0.069 0.000 0.814 580 L CB 1.149 43.320 42.059 0.187 0.000 1.217 580 L HN 0.837 nan 8.230 nan 0.000 0.420 581 G N 4.522 113.217 108.800 -0.175 0.000 2.348 581 G HA2 0.536 4.497 3.960 0.001 0.000 0.312 581 G HA3 0.536 4.497 3.960 0.001 0.000 0.312 581 G C -1.072 173.851 174.900 0.038 0.000 1.126 581 G CA -0.293 44.656 45.100 -0.251 0.000 0.865 581 G HN 0.431 nan 8.290 nan 0.000 0.474 582 V N 1.738 121.823 119.914 0.286 0.000 2.531 582 V HA 0.554 4.675 4.120 0.001 0.000 0.301 582 V C 0.038 176.319 176.094 0.312 0.000 1.034 582 V CA -0.574 61.874 62.300 0.247 0.000 0.865 582 V CB 1.378 33.316 31.823 0.193 0.000 0.995 582 V HN 0.828 nan 8.190 nan 0.000 0.424 583 S N 2.540 118.393 115.700 0.255 0.000 2.721 583 S HA 0.514 4.985 4.470 0.001 0.000 0.296 583 S C -0.237 174.428 174.600 0.108 0.000 1.093 583 S CA -0.836 57.477 58.200 0.188 0.000 0.959 583 S CB 1.064 64.392 63.200 0.213 0.000 1.301 583 S HN 0.681 nan 8.310 nan 0.000 0.550 584 K N 1.173 121.612 120.400 0.064 0.000 2.322 584 K HA 0.477 4.797 4.320 0.001 0.000 0.283 584 K C -0.321 176.309 176.600 0.050 0.000 1.042 584 K CA -0.320 55.994 56.287 0.044 0.000 0.958 584 K CB 0.519 33.029 32.500 0.016 0.000 0.984 584 K HN 0.641 nan 8.250 nan 0.000 0.473 585 A N 2.999 125.849 122.820 0.050 0.000 2.425 585 A HA 0.336 4.656 4.320 0.001 0.000 0.249 585 A C -0.652 176.953 177.584 0.035 0.000 1.084 585 A CA -0.194 51.871 52.037 0.047 0.000 0.781 585 A CB 0.474 19.503 19.000 0.048 0.000 1.019 585 A HN 0.723 nan 8.150 nan 0.000 0.490 586 S N 0.780 116.500 115.700 0.032 0.000 2.599 586 S HA 0.593 5.064 4.470 0.001 0.000 0.287 586 S C -0.504 174.112 174.600 0.025 0.000 1.105 586 S CA -0.639 57.576 58.200 0.024 0.000 0.899 586 S CB 1.460 64.670 63.200 0.018 0.000 1.100 586 S HN 0.755 nan 8.310 nan 0.000 0.482 587 M N 2.809 122.421 119.600 0.021 0.000 2.185 587 M HA 0.339 4.820 4.480 0.001 0.000 0.357 587 M C -0.770 175.543 176.300 0.021 0.000 1.260 587 M CA 0.656 55.970 55.300 0.023 0.000 1.124 587 M CB 0.197 32.808 32.600 0.019 0.000 1.600 587 M HN 0.542 nan 8.290 nan 0.000 0.467 588 Q N 5.692 125.511 119.800 0.031 0.000 2.377 588 Q HA 0.531 4.872 4.340 0.001 0.000 0.279 588 Q C -2.737 173.295 176.000 0.052 0.000 1.049 588 Q CA -1.774 54.046 55.803 0.028 0.000 0.825 588 Q CB 2.204 30.963 28.738 0.035 0.000 1.401 588 Q HN 0.454 nan 8.270 nan 0.000 0.404 589 P HA 0.266 nan 4.420 nan 0.000 0.286 589 P C -0.740 176.703 177.300 0.238 0.000 1.269 589 P CA -0.260 62.900 63.100 0.100 0.000 0.787 589 P CB 1.073 32.715 31.700 -0.096 0.000 0.920 590 V N 4.426 124.562 119.914 0.370 0.000 2.638 590 V HA 0.275 4.396 4.120 0.001 0.000 0.306 590 V C -0.204 176.155 176.094 0.441 0.000 1.052 590 V CA -0.820 61.710 62.300 0.383 0.000 0.885 590 V CB 2.590 34.533 31.823 0.199 0.000 0.999 590 V HN 0.682 nan 8.190 nan 0.000 0.424 591 W N 5.886 127.287 121.300 0.168 0.000 2.304 591 W HA 0.216 4.877 4.660 0.001 0.000 0.313 591 W C 0.069 176.520 176.519 -0.112 0.000 1.323 591 W CA -0.124 57.112 57.345 -0.181 0.000 1.223 591 W CB 1.193 30.500 29.460 -0.255 0.000 1.237 591 W HN 0.875 nan 8.180 nan 0.000 0.535 592 D N 3.942 123.961 120.400 -0.634 0.000 2.722 592 D HA 0.171 4.812 4.640 0.001 0.000 0.239 592 D C 1.349 177.228 176.300 -0.701 0.000 1.249 592 D CA 0.133 53.841 54.000 -0.487 0.000 0.830 592 D CB -0.086 40.514 40.800 -0.332 0.000 1.025 592 D HN 0.728 nan 8.370 nan 0.000 0.486 593 G N 1.006 109.181 108.800 -1.042 0.000 2.328 593 G HA2 -0.359 3.602 3.960 0.001 0.000 0.256 593 G HA3 -0.359 3.602 3.960 0.001 0.000 0.256 593 G C 1.175 175.652 174.900 -0.705 0.000 1.014 593 G CA 0.607 45.380 45.100 -0.545 0.000 0.620 593 G HN 0.460 nan 8.290 nan 0.000 0.530 594 K N -0.696 119.004 120.400 -1.165 0.000 2.603 594 K HA 0.630 4.950 4.320 0.001 0.000 0.205 594 K C 0.668 176.668 176.600 -1.000 0.000 1.500 594 K CA 0.919 56.746 56.287 -0.767 0.000 1.059 594 K CB 1.487 33.750 32.500 -0.394 0.000 1.416 594 K HN 1.119 nan 8.250 nan 0.000 0.562 595 A N 0.596 122.653 122.820 -1.272 0.000 2.581 595 A HA 0.684 5.005 4.320 0.001 0.000 0.290 595 A C -1.807 175.441 177.584 -0.560 0.000 1.119 595 A CA -0.665 50.979 52.037 -0.656 0.000 0.670 595 A CB 0.523 19.376 19.000 -0.246 0.000 1.280 595 A HN 0.011 nan 8.150 nan 0.000 0.425 596 F N 0.739 120.711 119.950 0.036 0.000 2.415 596 F HA 0.620 5.147 4.527 0.000 0.000 0.348 596 F C 0.593 176.408 175.800 0.027 0.000 1.119 596 F CA 0.043 58.115 58.000 0.119 0.000 1.069 596 F CB 1.965 41.087 39.000 0.203 0.000 1.124 596 F HN 0.529 nan 8.300 nan 0.000 0.472 597 Q N 5.173 125.079 119.800 0.176 0.000 2.235 597 Q HA 0.441 4.782 4.340 0.001 0.000 0.256 597 Q C -2.544 173.525 176.000 0.114 0.000 0.951 597 Q CA -2.365 53.495 55.803 0.095 0.000 0.890 597 Q CB 1.584 30.338 28.738 0.027 0.000 1.279 597 Q HN 0.175 nan 8.270 nan 0.000 0.444 598 P HA 0.296 nan 4.420 nan 0.000 0.286 598 P C -0.981 176.351 177.300 0.053 0.000 1.269 598 P CA -0.307 62.831 63.100 0.063 0.000 0.787 598 P CB 1.038 32.766 31.700 0.046 0.000 0.920 599 R N 2.337 122.871 120.500 0.055 0.000 2.673 599 R HA 0.427 4.768 4.340 0.001 0.000 0.281 599 R C -0.717 175.609 176.300 0.044 0.000 0.991 599 R CA -1.304 54.825 56.100 0.048 0.000 0.896 599 R CB 2.053 32.387 30.300 0.057 0.000 1.201 599 R HN 0.415 nan 8.270 nan 0.000 0.457 600 L N 3.416 124.661 121.223 0.038 0.000 2.361 600 L HA 0.299 4.640 4.340 0.001 0.000 0.278 600 L C -0.576 176.319 176.870 0.042 0.000 1.113 600 L CA 0.602 55.464 54.840 0.037 0.000 0.849 600 L CB 0.457 42.537 42.059 0.035 0.000 1.155 600 L HN 0.419 nan 8.230 nan 0.000 0.452 601 M N 6.390 126.016 119.600 0.044 0.000 2.227 601 M HA 0.330 4.811 4.480 0.001 0.000 0.335 601 M C -1.000 175.332 176.300 0.054 0.000 1.053 601 M CA -0.708 54.621 55.300 0.049 0.000 0.973 601 M CB 1.445 34.075 32.600 0.050 0.000 1.623 601 M HN 0.486 nan 8.290 nan 0.000 0.434 602 L N 7.183 128.442 121.223 0.060 0.000 2.272 602 L HA 0.593 4.934 4.340 0.001 0.000 0.289 602 L C -2.472 174.450 176.870 0.085 0.000 1.032 602 L CA -1.360 53.523 54.840 0.071 0.000 0.810 602 L CB 1.312 43.413 42.059 0.070 0.000 1.205 602 L HN 0.352 nan 8.230 nan 0.000 0.422 603 P HA 0.364 nan 4.420 nan 0.000 0.286 603 P C -1.295 176.092 177.300 0.145 0.000 1.269 603 P CA -0.076 63.097 63.100 0.122 0.000 0.787 603 P CB 0.879 32.652 31.700 0.121 0.000 0.920 604 L N 2.282 123.597 121.223 0.153 0.000 2.365 604 L HA 0.567 4.908 4.340 0.001 0.000 0.273 604 L C -0.273 176.674 176.870 0.129 0.000 1.000 604 L CA -0.372 54.547 54.840 0.131 0.000 0.819 604 L CB 2.107 44.238 42.059 0.119 0.000 1.284 604 L HN 0.249 nan 8.230 nan 0.000 0.418 605 S N 3.850 119.556 115.700 0.009 0.000 2.746 605 S HA 0.436 4.907 4.470 0.001 0.000 0.273 605 S C -0.856 173.605 174.600 -0.231 0.000 1.172 605 S CA -0.427 57.688 58.200 -0.141 0.000 1.116 605 S CB 1.499 64.615 63.200 -0.141 0.000 1.057 605 S HN 0.429 nan 8.310 nan 0.000 0.483 606 L N 3.208 124.324 121.223 -0.178 0.000 2.262 606 L HA 0.615 4.956 4.340 0.001 0.000 0.288 606 L C -0.308 176.516 176.870 -0.077 0.000 1.035 606 L CA 0.318 55.113 54.840 -0.076 0.000 0.820 606 L CB 0.971 43.053 42.059 0.038 0.000 1.204 606 L HN 0.515 nan 8.230 nan 0.000 0.424 607 S N 4.459 120.102 115.700 -0.095 0.000 2.554 607 S HA 0.688 5.159 4.470 0.001 0.000 0.278 607 S C -1.021 173.611 174.600 0.053 0.000 1.242 607 S CA -0.245 57.911 58.200 -0.074 0.000 1.051 607 S CB 0.835 64.017 63.200 -0.031 0.000 0.986 607 S HN 0.598 nan 8.310 nan 0.000 0.502 608 Y N -0.859 119.394 120.300 -0.077 0.000 2.615 608 Y HA 0.586 5.137 4.550 0.001 0.000 0.341 608 Y C -0.895 174.908 175.900 -0.162 0.000 1.089 608 Y CA -1.535 56.502 58.100 -0.104 0.000 1.049 608 Y CB 0.650 39.063 38.460 -0.077 0.000 1.296 608 Y HN 0.398 nan 8.280 nan 0.000 0.470 609 D N 1.202 121.616 120.400 0.024 0.000 2.374 609 D HA 0.035 4.676 4.640 0.001 0.000 0.240 609 D C 0.650 177.017 176.300 0.111 0.000 1.229 609 D CA 0.400 54.357 54.000 -0.071 0.000 0.895 609 D CB 0.206 40.950 40.800 -0.093 0.000 1.046 609 D HN 0.819 nan 8.370 nan 0.000 0.498 610 H N 4.718 123.769 119.070 -0.031 0.000 2.518 610 H HA 0.014 4.571 4.556 0.002 0.000 0.289 610 H C 1.366 176.694 175.328 0.001 0.000 1.051 610 H CA 1.115 57.205 56.048 0.070 0.000 1.280 610 H CB 0.408 30.159 29.762 -0.019 0.000 1.380 610 H HN 0.444 nan 8.280 nan 0.000 0.566 611 R N -0.882 119.643 120.500 0.041 0.000 2.152 611 R HA -0.047 4.294 4.340 0.001 0.000 0.232 611 R C 2.089 178.373 176.300 -0.027 0.000 1.117 611 R CA 1.329 57.406 56.100 -0.038 0.000 0.981 611 R CB 0.276 30.538 30.300 -0.063 0.000 0.870 611 R HN 0.164 nan 8.270 nan 0.000 0.451 612 V N 0.134 120.034 119.914 -0.024 0.000 2.788 612 V HA 0.119 4.240 4.120 0.001 0.000 0.241 612 V C 0.787 176.812 176.094 -0.114 0.000 1.083 612 V CA 0.521 62.774 62.300 -0.078 0.000 1.103 612 V CB 0.252 32.010 31.823 -0.107 0.000 0.800 612 V HN 0.055 nan 8.190 nan 0.000 0.476 613 I N 2.704 123.211 120.570 -0.105 0.000 2.354 613 I HA 0.274 4.445 4.170 0.001 0.000 0.292 613 I C 0.202 176.278 176.117 -0.069 0.000 0.989 613 I CA -0.162 60.986 61.300 -0.254 0.000 1.188 613 I CB 1.189 38.830 38.000 -0.599 0.000 1.342 613 I HN 0.391 nan 8.210 nan 0.000 0.457 614 N N 4.767 123.429 118.700 -0.064 0.000 2.434 614 N HA 0.168 4.908 4.740 0.001 0.000 0.266 614 N C 1.031 176.482 175.510 -0.098 0.000 1.223 614 N CA -0.178 52.916 53.050 0.074 0.000 0.972 614 N CB 0.981 39.520 38.487 0.086 0.000 1.207 614 N HN 0.646 nan 8.380 nan 0.000 0.525 615 G N 0.067 108.864 108.800 -0.005 0.000 2.476 615 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 615 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 615 G C 1.462 176.347 174.900 -0.026 0.000 1.164 615 G CA 1.551 46.642 45.100 -0.014 0.000 0.768 615 G HN 0.775 nan 8.290 nan 0.000 0.560 616 A N 0.923 123.745 122.820 0.003 0.000 1.969 616 A HA 0.346 4.667 4.320 0.001 0.000 0.218 616 A C 2.799 180.392 177.584 0.015 0.000 1.169 616 A CA 2.060 54.105 52.037 0.014 0.000 0.635 616 A CB -0.664 18.351 19.000 0.025 0.000 0.810 616 A HN 0.829 nan 8.150 nan 0.000 0.445 617 A N -0.059 122.760 122.820 -0.001 0.000 1.933 617 A HA 0.144 4.464 4.320 0.001 0.000 0.218 617 A C 2.456 180.146 177.584 0.177 0.000 1.175 617 A CA 2.051 54.135 52.037 0.078 0.000 0.628 617 A CB -0.868 18.134 19.000 0.003 0.000 0.814 617 A HN 1.004 nan 8.150 nan 0.000 0.444 618 A N -0.411 122.399 122.820 -0.018 0.000 1.929 618 A HA 0.291 4.612 4.320 0.001 0.000 0.216 618 A C 2.440 180.040 177.584 0.026 0.000 1.176 618 A CA 1.660 53.665 52.037 -0.054 0.000 0.628 618 A CB -0.837 17.789 19.000 -0.623 0.000 0.816 618 A HN 0.996 nan 8.150 nan 0.000 0.444 619 A N -0.339 122.496 122.820 0.026 0.000 1.969 619 A HA -0.123 4.198 4.320 0.001 0.000 0.218 619 A C 2.220 179.838 177.584 0.057 0.000 1.169 619 A CA 1.560 53.630 52.037 0.055 0.000 0.635 619 A CB -0.434 18.596 19.000 0.051 0.000 0.810 619 A HN 0.525 nan 8.150 nan 0.000 0.445 620 R N -1.875 118.660 120.500 0.059 0.000 2.090 620 R HA -0.087 4.254 4.340 0.001 0.000 0.228 620 R C 1.920 178.239 176.300 0.032 0.000 1.110 620 R CA 1.501 57.628 56.100 0.045 0.000 0.973 620 R CB -0.362 29.973 30.300 0.058 0.000 0.869 620 R HN 0.513 nan 8.270 nan 0.000 0.440 621 F N 1.263 121.124 119.950 -0.149 0.000 2.075 621 F HA -0.213 4.315 4.527 0.001 0.000 0.297 621 F C 2.411 178.099 175.800 -0.187 0.000 1.113 621 F CA 2.233 60.049 58.000 -0.306 0.000 1.218 621 F CB -0.561 38.009 39.000 -0.717 0.000 0.984 621 F HN 0.091 nan 8.300 nan 0.000 0.472 622 T N -1.783 112.870 114.554 0.165 0.000 2.867 622 T HA -0.173 4.178 4.350 0.001 0.000 0.268 622 T C 2.123 176.827 174.700 0.007 0.000 1.057 622 T CA 1.198 63.361 62.100 0.104 0.000 1.136 622 T CB -0.495 68.448 68.868 0.125 0.000 0.874 622 T HN 0.216 nan 8.240 nan 0.000 0.466 623 K N 0.884 121.284 120.400 0.001 0.000 2.002 623 K HA -0.094 4.227 4.320 0.001 0.000 0.209 623 K C 2.691 179.254 176.600 -0.062 0.000 1.048 623 K CA 1.000 57.278 56.287 -0.015 0.000 0.930 623 K CB -0.153 32.346 32.500 -0.001 0.000 0.714 623 K HN 0.214 nan 8.250 nan 0.000 0.438 624 R N 0.801 121.231 120.500 -0.116 0.000 2.091 624 R HA -0.153 4.188 4.340 0.001 0.000 0.238 624 R C 2.352 178.539 176.300 -0.188 0.000 1.136 624 R CA 0.857 56.865 56.100 -0.152 0.000 0.959 624 R CB -0.950 29.224 30.300 -0.210 0.000 0.856 624 R HN 0.235 nan 8.270 nan 0.000 0.437 625 L N 0.504 121.568 121.223 -0.266 0.000 2.046 625 L HA -0.002 4.339 4.340 0.001 0.000 0.208 625 L C 2.125 178.931 176.870 -0.106 0.000 1.077 625 L CA 2.238 56.941 54.840 -0.227 0.000 0.747 625 L CB -1.167 40.735 42.059 -0.263 0.000 0.896 625 L HN 0.210 nan 8.230 nan 0.000 0.432 626 G N -1.260 107.504 108.800 -0.061 0.000 2.432 626 G HA2 -0.249 3.712 3.960 0.001 0.000 0.219 626 G HA3 -0.249 3.712 3.960 0.001 0.000 0.219 626 G C 1.238 176.115 174.900 -0.037 0.000 1.135 626 G CA 0.827 45.912 45.100 -0.024 0.000 0.767 626 G HN 0.424 nan 8.290 nan 0.000 0.550 627 D N 0.373 120.741 120.400 -0.055 0.000 2.117 627 D HA -0.019 4.621 4.640 0.001 0.000 0.198 627 D C 2.653 178.905 176.300 -0.080 0.000 0.982 627 D CA 0.339 54.305 54.000 -0.057 0.000 0.828 627 D CB -0.187 40.579 40.800 -0.058 0.000 0.967 627 D HN 0.280 nan 8.370 nan 0.000 0.464 628 L N 0.283 121.443 121.223 -0.106 0.000 2.027 628 L HA -0.103 4.238 4.340 0.001 0.000 0.206 628 L C 2.481 179.281 176.870 -0.116 0.000 1.074 628 L CA 0.694 55.451 54.840 -0.138 0.000 0.745 628 L CB -0.313 41.646 42.059 -0.166 0.000 0.898 628 L HN 0.042 nan 8.230 nan 0.000 0.433 629 L N -0.576 120.598 121.223 -0.083 0.000 2.201 629 L HA -0.165 4.176 4.340 0.001 0.000 0.212 629 L C 2.770 179.612 176.870 -0.047 0.000 1.105 629 L CA 0.861 55.667 54.840 -0.056 0.000 0.775 629 L CB -0.731 41.313 42.059 -0.024 0.000 0.913 629 L HN 0.258 nan 8.230 nan 0.000 0.440 630 A N -1.015 121.777 122.820 -0.046 0.000 1.929 630 A HA -0.152 4.169 4.320 0.001 0.000 0.216 630 A C 0.881 178.430 177.584 -0.059 0.000 1.176 630 A CA 1.327 53.342 52.037 -0.038 0.000 0.628 630 A CB -0.066 18.917 19.000 -0.029 0.000 0.816 630 A HN 0.324 nan 8.150 nan 0.000 0.444 631 D N -1.393 118.956 120.400 -0.085 0.000 2.429 631 D HA 0.267 4.908 4.640 0.001 0.000 0.255 631 D C 0.247 176.458 176.300 -0.149 0.000 1.257 631 D CA -0.524 53.411 54.000 -0.108 0.000 0.890 631 D CB 0.324 41.069 40.800 -0.092 0.000 1.267 631 D HN 0.018 nan 8.370 nan 0.000 0.521 632 I N 2.446 122.910 120.570 -0.176 0.000 2.800 632 I HA -0.129 4.041 4.170 0.001 0.000 0.266 632 I C 1.843 177.818 176.117 -0.237 0.000 1.249 632 I CA 1.239 62.410 61.300 -0.215 0.000 1.458 632 I CB 0.015 37.881 38.000 -0.224 0.000 1.093 632 I HN 0.239 nan 8.210 nan 0.000 0.466 633 R N 0.248 120.620 120.500 -0.213 0.000 2.241 633 R HA -0.048 4.292 4.340 0.001 0.000 0.224 633 R C 2.138 178.331 176.300 -0.179 0.000 1.101 633 R CA 0.958 56.946 56.100 -0.186 0.000 0.995 633 R CB -0.510 29.702 30.300 -0.148 0.000 0.870 633 R HN 0.450 nan 8.270 nan 0.000 0.463 634 A N 1.034 123.735 122.820 -0.198 0.000 2.121 634 A HA -0.058 4.262 4.320 0.001 0.000 0.218 634 A C 1.956 179.351 177.584 -0.315 0.000 1.154 634 A CA 0.731 52.647 52.037 -0.200 0.000 0.679 634 A CB -0.329 18.563 19.000 -0.180 0.000 0.795 634 A HN 0.213 nan 8.150 nan 0.000 0.458 635 I N -0.708 119.602 120.570 -0.433 0.000 2.756 635 I HA -0.164 4.006 4.170 0.001 0.000 0.262 635 I C 1.571 177.537 176.117 -0.251 0.000 1.225 635 I CA 0.458 61.398 61.300 -0.600 0.000 1.472 635 I CB 0.053 37.746 38.000 -0.510 0.000 1.094 635 I HN 0.217 nan 8.210 nan 0.000 0.454 636 L N -0.144 120.982 121.223 -0.162 0.000 2.418 636 L HA 0.051 4.392 4.340 0.001 0.000 0.218 636 L C 0.963 177.810 176.870 -0.038 0.000 1.125 636 L CA 0.885 55.677 54.840 -0.080 0.000 0.835 636 L CB -0.704 41.305 42.059 -0.083 0.000 0.953 636 L HN 0.088 nan 8.230 nan 0.000 0.454 637 L N 0.000 121.197 121.223 -0.043 0.000 2.949 637 L HA 0.000 4.341 4.340 0.001 0.000 0.249 637 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 637 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 637 L HN 0.000 nan 8.230 nan 0.000 0.502