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 2c30_1_A DATA FIRST_RESID 385 DATA SEQUENCE VTHEQFKAAL RMVVDQGDPR LLLDSYVKIG EGSTGIVCLA REKHSGRQVA DATA SEQUENCE VKMMDLRKQQ RRELLFNEVV IMRDYQHFNV VEMYKSYLVG EELWVLMEFL DATA SEQUENCE QGGALTDIVS QVRLNEEQIA TVCEAVLQAL AYLHAQGVIH RDIKSDSILL DATA SEQUENCE TLDGRVKLSD FGFCAQISKD VPKRKXLVGT PYWMAPEVIS RSLYATEVDI DATA SEQUENCE WSLGIMVIEM VDGEPPYFSD SPVQAMKRLR DSPPPKLKNS HKVSPVLRDF DATA SEQUENCE LERMLVRDPQ ERATAQELLD HPFLLQTGLP ECLVPLIQLY 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 385 V HA 0.000 nan 4.120 nan 0.000 0.244 385 V C 0.000 176.118 176.094 0.039 0.000 1.182 385 V CA 0.000 62.312 62.300 0.021 0.000 1.235 385 V CB 0.000 31.835 31.823 0.020 0.000 1.184 386 T N -0.132 114.457 114.554 0.057 0.000 2.788 386 T HA 0.319 4.669 4.350 0.001 0.000 0.287 386 T C 1.190 175.975 174.700 0.141 0.000 1.007 386 T CA 0.666 62.816 62.100 0.084 0.000 1.005 386 T CB 1.039 69.949 68.868 0.069 0.000 1.012 386 T HN 0.837 nan 8.240 nan 0.000 0.530 387 H N 0.561 119.673 119.070 0.070 0.000 2.353 387 H HA -0.085 4.472 4.556 0.001 0.000 0.298 387 H C 1.977 177.379 175.328 0.124 0.000 1.103 387 H CA 2.413 58.526 56.048 0.108 0.000 1.293 387 H CB -0.091 29.716 29.762 0.075 0.000 1.372 387 H HN 0.686 nan 8.280 nan 0.000 0.501 388 E N 0.470 120.663 120.200 -0.012 0.000 2.072 388 E HA -0.164 4.186 4.350 0.001 0.000 0.191 388 E C 2.323 178.890 176.600 -0.055 0.000 0.985 388 E CA 1.145 57.497 56.400 -0.080 0.000 0.801 388 E CB -0.216 29.482 29.700 -0.005 0.000 0.750 388 E HN 0.706 nan 8.360 nan 0.000 0.452 389 Q N -0.432 119.371 119.800 0.006 0.000 2.119 389 Q HA -0.119 4.221 4.340 0.001 0.000 0.201 389 Q C 2.030 178.044 176.000 0.023 0.000 0.972 389 Q CA 0.969 56.777 55.803 0.008 0.000 0.847 389 Q CB -0.225 28.527 28.738 0.025 0.000 0.903 389 Q HN 0.166 nan 8.270 nan 0.000 0.433 390 F N 1.821 121.723 119.950 -0.080 0.000 2.102 390 F HA -0.172 4.356 4.527 0.001 0.000 0.298 390 F C 1.877 177.644 175.800 -0.055 0.000 1.105 390 F CA 1.440 59.402 58.000 -0.064 0.000 1.239 390 F CB 0.013 39.004 39.000 -0.015 0.000 0.991 390 F HN -0.140 nan 8.300 nan 0.000 0.474 391 K N -0.042 120.257 120.400 -0.168 0.000 2.063 391 K HA -0.193 4.128 4.320 0.001 0.000 0.208 391 K C 2.275 178.763 176.600 -0.188 0.000 1.048 391 K CA 1.335 57.487 56.287 -0.225 0.000 0.928 391 K CB -0.602 31.759 32.500 -0.231 0.000 0.713 391 K HN 0.346 nan 8.250 nan 0.000 0.442 392 A N 1.452 124.189 122.820 -0.139 0.000 1.902 392 A HA -0.118 4.202 4.320 0.001 0.000 0.217 392 A C 2.365 179.890 177.584 -0.097 0.000 1.181 392 A CA 1.829 53.809 52.037 -0.095 0.000 0.623 392 A CB -0.613 18.349 19.000 -0.065 0.000 0.818 392 A HN 0.348 nan 8.150 nan 0.000 0.443 393 A N -0.249 122.483 122.820 -0.147 0.000 1.877 393 A HA -0.054 4.266 4.320 0.001 0.000 0.216 393 A C 2.187 179.776 177.584 0.007 0.000 1.186 393 A CA 1.503 53.467 52.037 -0.122 0.000 0.620 393 A CB -0.649 18.157 19.000 -0.323 0.000 0.822 393 A HN 0.461 nan 8.150 nan 0.000 0.443 394 L N -1.314 119.803 121.223 -0.176 0.000 2.083 394 L HA -0.174 4.166 4.340 0.001 0.000 0.209 394 L C 2.806 179.636 176.870 -0.067 0.000 1.083 394 L CA 1.453 56.222 54.840 -0.119 0.000 0.752 394 L CB -0.409 41.479 42.059 -0.285 0.000 0.899 394 L HN 0.406 nan 8.230 nan 0.000 0.433 395 R N -0.477 119.978 120.500 -0.075 0.000 2.170 395 R HA -0.192 4.148 4.340 0.001 0.000 0.242 395 R C 2.164 178.448 176.300 -0.027 0.000 1.145 395 R CA 1.299 57.370 56.100 -0.048 0.000 0.984 395 R CB 0.006 30.277 30.300 -0.049 0.000 0.869 395 R HN 0.279 nan 8.270 nan 0.000 0.455 396 M N -0.517 119.079 119.600 -0.006 0.000 2.394 396 M HA -0.062 4.418 4.480 0.001 0.000 0.264 396 M C 1.961 178.251 176.300 -0.016 0.000 1.073 396 M CA 1.082 56.385 55.300 0.006 0.000 1.111 396 M CB -0.045 32.581 32.600 0.043 0.000 1.401 396 M HN 0.166 nan 8.290 nan 0.000 0.448 397 V N -2.850 117.038 119.914 -0.043 0.000 3.562 397 V HA 0.223 4.344 4.120 0.001 0.000 0.270 397 V C 0.939 176.952 176.094 -0.135 0.000 1.418 397 V CA -0.414 61.817 62.300 -0.116 0.000 1.033 397 V CB -0.731 30.942 31.823 -0.248 0.000 0.820 397 V HN 0.080 nan 8.190 nan 0.000 0.441 398 V N -0.694 119.157 119.914 -0.105 0.000 3.133 398 V HA 0.404 4.525 4.120 0.001 0.000 0.305 398 V C 0.182 176.210 176.094 -0.111 0.000 1.084 398 V CA -0.508 61.722 62.300 -0.115 0.000 1.089 398 V CB 0.328 32.108 31.823 -0.071 0.000 1.073 398 V HN 0.356 nan 8.190 nan 0.000 0.477 399 D N 1.345 121.634 120.400 -0.186 0.000 2.423 399 D HA 0.330 4.970 4.640 0.001 0.000 0.238 399 D C 0.538 176.849 176.300 0.018 0.000 1.142 399 D CA 0.878 54.786 54.000 -0.152 0.000 0.884 399 D CB 0.986 41.565 40.800 -0.369 0.000 1.199 399 D HN 0.996 nan 8.370 nan 0.000 0.438 400 Q N 0.330 120.167 119.800 0.060 0.000 2.312 400 Q HA 0.547 4.887 4.340 0.001 0.000 0.236 400 Q C 0.601 176.718 176.000 0.195 0.000 0.965 400 Q CA -0.076 55.785 55.803 0.097 0.000 0.894 400 Q CB 1.103 29.869 28.738 0.047 0.000 1.225 400 Q HN 0.843 nan 8.270 nan 0.000 0.478 401 G N 0.212 109.090 108.800 0.129 0.000 2.459 401 G HA2 0.273 4.233 3.960 0.001 0.000 0.685 401 G HA3 0.273 4.233 3.960 0.001 0.000 0.685 401 G C -1.481 173.365 174.900 -0.091 0.000 1.303 401 G CA -0.188 44.950 45.100 0.064 0.000 0.907 401 G HN 1.013 nan 8.290 nan 0.000 0.632 402 D N 0.871 121.131 120.400 -0.233 0.000 2.471 402 D HA 0.549 5.189 4.640 0.001 0.000 0.245 402 D C -1.165 174.863 176.300 -0.453 0.000 1.116 402 D CA -2.011 51.781 54.000 -0.347 0.000 0.853 402 D CB 2.289 42.965 40.800 -0.207 0.000 1.123 402 D HN 0.079 nan 8.370 nan 0.000 0.540 403 P HA -0.007 nan 4.420 nan 0.000 0.237 403 P C 1.016 178.270 177.300 -0.077 0.000 1.178 403 P CA 0.279 63.115 63.100 -0.440 0.000 0.766 403 P CB 0.466 31.962 31.700 -0.340 0.000 0.876 404 R N -0.549 119.849 120.500 -0.172 0.000 2.237 404 R HA 0.060 4.400 4.340 0.001 0.000 0.219 404 R C 2.148 178.467 176.300 0.031 0.000 1.080 404 R CA 0.776 56.876 56.100 -0.000 0.000 0.995 404 R CB -0.499 29.741 30.300 -0.101 0.000 0.875 404 R HN 0.276 nan 8.270 nan 0.000 0.462 405 L N -0.406 120.798 121.223 -0.033 0.000 2.354 405 L HA 0.041 4.381 4.340 0.001 0.000 0.212 405 L C 1.723 178.591 176.870 -0.004 0.000 1.091 405 L CA 0.467 55.299 54.840 -0.013 0.000 0.828 405 L CB 0.102 42.141 42.059 -0.034 0.000 0.973 405 L HN 0.128 nan 8.230 nan 0.000 0.461 406 L N -0.587 120.624 121.223 -0.021 0.000 2.477 406 L HA 0.134 4.474 4.340 0.001 0.000 0.220 406 L C 0.490 177.347 176.870 -0.021 0.000 1.106 406 L CA 0.239 55.068 54.840 -0.017 0.000 0.851 406 L CB 0.095 42.136 42.059 -0.030 0.000 0.994 406 L HN 0.109 nan 8.230 nan 0.000 0.462 407 L N -0.328 120.899 121.223 0.008 0.000 2.303 407 L HA 0.504 4.844 4.340 0.001 0.000 0.266 407 L C -1.085 175.702 176.870 -0.138 0.000 1.011 407 L CA -0.793 53.989 54.840 -0.097 0.000 0.818 407 L CB 1.861 43.844 42.059 -0.127 0.000 1.326 407 L HN 0.031 nan 8.230 nan 0.000 0.435 408 D N -2.568 117.638 120.400 -0.324 0.000 2.759 408 D HA 0.344 4.985 4.640 0.001 0.000 0.321 408 D C -0.705 175.373 176.300 -0.370 0.000 1.267 408 D CA -0.601 53.255 54.000 -0.240 0.000 0.933 408 D CB 1.308 42.066 40.800 -0.070 0.000 1.431 408 D HN 0.340 nan 8.370 nan 0.000 0.504 409 S N -1.326 114.299 115.700 -0.125 0.000 3.706 409 S HA -0.208 4.263 4.470 0.001 0.000 0.363 409 S C -0.644 173.884 174.600 -0.122 0.000 0.999 409 S CA 0.089 58.235 58.200 -0.089 0.000 1.143 409 S CB -2.352 60.785 63.200 -0.105 0.000 0.902 409 S HN 0.435 nan 8.310 nan 0.000 0.476 410 Y N -0.068 120.205 120.300 -0.046 0.000 2.425 410 Y HA 0.415 4.965 4.550 0.001 0.000 0.331 410 Y C 0.790 176.646 175.900 -0.073 0.000 1.157 410 Y CA -0.365 57.692 58.100 -0.072 0.000 1.372 410 Y CB 0.695 39.113 38.460 -0.071 0.000 1.253 410 Y HN 0.174 nan 8.280 nan 0.000 0.536 411 V N 4.201 124.147 119.914 0.055 0.000 2.569 411 V HA 0.207 4.327 4.120 0.001 0.000 0.301 411 V C -0.359 175.719 176.094 -0.026 0.000 1.044 411 V CA -1.721 60.581 62.300 0.004 0.000 0.874 411 V CB 1.671 33.475 31.823 -0.031 0.000 1.002 411 V HN 0.621 nan 8.190 nan 0.000 0.424 412 K N 4.267 124.653 120.400 -0.023 0.000 2.412 412 K HA 0.269 4.590 4.320 0.001 0.000 0.284 412 K C 0.741 177.315 176.600 -0.044 0.000 1.046 412 K CA 0.082 56.344 56.287 -0.043 0.000 0.999 412 K CB 0.438 32.914 32.500 -0.039 0.000 0.941 412 K HN 0.816 nan 8.250 nan 0.000 0.474 413 I N 0.452 120.987 120.570 -0.058 0.000 4.154 413 I HA 0.426 4.597 4.170 0.001 0.000 0.334 413 I C 0.405 176.512 176.117 -0.017 0.000 1.371 413 I CA -0.571 60.704 61.300 -0.041 0.000 1.110 413 I CB 1.123 39.081 38.000 -0.071 0.000 1.085 413 I HN 0.548 nan 8.210 nan 0.000 0.398 414 G N 0.685 109.470 108.800 -0.024 0.000 2.547 414 G HA2 0.557 4.517 3.960 0.001 0.000 0.291 414 G HA3 0.557 4.517 3.960 0.001 0.000 0.291 414 G C -2.174 172.716 174.900 -0.017 0.000 1.471 414 G CA -0.414 44.680 45.100 -0.010 0.000 0.798 414 G HN 0.188 nan 8.290 nan 0.000 0.504 415 E N -0.881 119.315 120.200 -0.007 0.000 2.390 415 E HA 0.644 4.994 4.350 0.001 0.000 0.280 415 E C -0.469 176.131 176.600 -0.000 0.000 0.992 415 E CA -0.628 55.767 56.400 -0.009 0.000 0.790 415 E CB 2.228 31.923 29.700 -0.009 0.000 1.248 415 E HN 1.054 nan 8.360 nan 0.000 0.447 416 G N -0.072 108.729 108.800 0.001 0.000 2.866 416 G HA2 0.298 4.259 3.960 0.001 0.000 0.289 416 G HA3 0.298 4.259 3.960 0.001 0.000 0.289 416 G C 0.358 175.261 174.900 0.005 0.000 1.396 416 G CA -0.008 45.095 45.100 0.005 0.000 0.848 416 G HN 0.500 nan 8.290 nan 0.000 0.515 417 S N -1.773 113.931 115.700 0.007 0.000 2.481 417 S HA -0.055 4.415 4.470 0.001 0.000 0.231 417 S C 1.573 176.177 174.600 0.007 0.000 0.996 417 S CA 1.884 60.087 58.200 0.006 0.000 0.942 417 S CB -0.247 62.956 63.200 0.006 0.000 0.768 417 S HN 1.183 nan 8.310 nan 0.000 0.520 418 T N -3.290 111.270 114.554 0.011 0.000 3.091 418 T HA 0.642 4.993 4.350 0.001 0.000 0.277 418 T C 0.546 175.263 174.700 0.028 0.000 0.996 418 T CA 0.100 62.210 62.100 0.018 0.000 0.897 418 T CB 0.647 69.527 68.868 0.019 0.000 1.109 418 T HN 0.752 nan 8.240 nan 0.000 0.534 419 G N 1.410 110.221 108.800 0.018 0.000 2.321 419 G HA2 0.498 4.458 3.960 0.001 0.000 0.296 419 G HA3 0.498 4.458 3.960 0.001 0.000 0.296 419 G C -1.904 172.990 174.900 -0.010 0.000 1.287 419 G CA -0.495 44.614 45.100 0.014 0.000 0.846 419 G HN 0.783 nan 8.290 nan 0.000 0.508 420 I N -2.757 117.791 120.570 -0.037 0.000 3.145 420 I HA 0.914 5.085 4.170 0.001 0.000 0.313 420 I C -1.027 175.040 176.117 -0.083 0.000 1.122 420 I CA -1.492 59.774 61.300 -0.056 0.000 0.987 420 I CB 2.218 40.175 38.000 -0.072 0.000 1.236 420 I HN 0.422 nan 8.210 nan 0.000 0.453 421 V N 1.978 121.845 119.914 -0.079 0.000 2.588 421 V HA 0.451 4.572 4.120 0.001 0.000 0.304 421 V C -0.693 175.334 176.094 -0.112 0.000 1.042 421 V CA -0.362 61.880 62.300 -0.096 0.000 0.877 421 V CB 1.528 33.317 31.823 -0.057 0.000 0.996 421 V HN 0.918 nan 8.190 nan 0.000 0.425 422 C N 5.387 124.604 119.300 -0.138 0.000 2.408 422 C HA 0.603 5.063 4.460 0.001 0.000 0.321 422 C C 0.205 175.106 174.990 -0.148 0.000 1.245 422 C CA -0.948 58.006 59.018 -0.105 0.000 1.523 422 C CB 1.030 28.759 27.740 -0.019 0.000 2.178 422 C HN 0.778 nan 8.230 nan 0.000 0.488 423 L N 3.209 124.306 121.223 -0.209 0.000 2.461 423 L HA 0.523 4.863 4.340 0.001 0.000 0.272 423 L C 0.600 177.343 176.870 -0.211 0.000 1.197 423 L CA 0.465 55.135 54.840 -0.283 0.000 0.836 423 L CB 0.242 42.077 42.059 -0.374 0.000 1.105 423 L HN 0.900 nan 8.230 nan 0.000 0.477 424 A N 3.509 126.184 122.820 -0.242 0.000 2.588 424 A HA 0.801 5.122 4.320 0.001 0.000 0.290 424 A C -1.314 176.122 177.584 -0.247 0.000 1.136 424 A CA -0.837 50.984 52.037 -0.360 0.000 0.681 424 A CB 1.720 20.331 19.000 -0.650 0.000 1.282 424 A HN 0.568 nan 8.150 nan 0.000 0.421 425 R N 0.974 121.313 120.500 -0.267 0.000 2.562 425 R HA 0.420 4.760 4.340 0.001 0.000 0.298 425 R C -1.022 175.181 176.300 -0.161 0.000 0.961 425 R CA -0.475 55.524 56.100 -0.169 0.000 0.881 425 R CB 1.668 31.884 30.300 -0.139 0.000 1.159 425 R HN 0.840 nan 8.270 nan 0.000 0.450 426 E N 2.498 122.629 120.200 -0.114 0.000 2.316 426 E HA 0.063 4.414 4.350 0.001 0.000 0.275 426 E C 0.589 177.124 176.600 -0.109 0.000 1.029 426 E CA -0.084 56.263 56.400 -0.089 0.000 0.871 426 E CB 1.308 30.965 29.700 -0.072 0.000 1.022 426 E HN 0.287 nan 8.360 nan 0.000 0.418 427 K N 1.782 122.097 120.400 -0.141 0.000 2.032 427 K HA -0.185 4.135 4.320 0.001 0.000 0.209 427 K C 1.530 177.933 176.600 -0.328 0.000 1.048 427 K CA 1.191 57.319 56.287 -0.265 0.000 0.927 427 K CB 0.005 32.285 32.500 -0.367 0.000 0.712 427 K HN 0.529 nan 8.250 nan 0.000 0.441 428 H N -0.888 118.164 119.070 -0.030 0.000 2.520 428 H HA 0.071 4.628 4.556 0.001 0.000 0.279 428 H C 2.197 177.506 175.328 -0.032 0.000 0.990 428 H CA 1.287 57.320 56.048 -0.026 0.000 1.288 428 H CB 0.500 30.250 29.762 -0.019 0.000 1.446 428 H HN 0.232 nan 8.280 nan 0.000 0.538 429 S N -1.002 114.722 115.700 0.040 0.000 2.486 429 S HA 0.161 4.631 4.470 0.001 0.000 0.220 429 S C 1.865 176.447 174.600 -0.031 0.000 1.011 429 S CA 0.626 58.824 58.200 -0.003 0.000 0.921 429 S CB 0.460 63.638 63.200 -0.037 0.000 0.785 429 S HN 0.489 nan 8.310 nan 0.000 0.517 430 G N 1.684 110.454 108.800 -0.050 0.000 2.179 430 G HA2 -0.335 3.625 3.960 0.001 0.000 0.260 430 G HA3 -0.335 3.625 3.960 0.001 0.000 0.260 430 G C 0.139 175.004 174.900 -0.058 0.000 0.977 430 G CA 0.230 45.297 45.100 -0.055 0.000 0.641 430 G HN 0.778 nan 8.290 nan 0.000 0.533 431 R N 0.635 121.089 120.500 -0.077 0.000 2.537 431 R HA 0.416 4.756 4.340 0.001 0.000 0.280 431 R C 0.597 176.858 176.300 -0.066 0.000 1.058 431 R CA -0.013 56.035 56.100 -0.087 0.000 1.057 431 R CB 0.274 30.465 30.300 -0.180 0.000 0.973 431 R HN 0.403 nan 8.270 nan 0.000 0.438 432 Q N 3.324 123.118 119.800 -0.010 0.000 2.286 432 Q HA 0.341 4.682 4.340 0.001 0.000 0.257 432 Q C -0.999 175.048 176.000 0.078 0.000 0.941 432 Q CA -0.566 55.248 55.803 0.018 0.000 0.912 432 Q CB 1.234 30.018 28.738 0.076 0.000 1.192 432 Q HN 0.487 nan 8.270 nan 0.000 0.410 433 V N 0.336 120.272 119.914 0.036 0.000 3.040 433 V HA 0.967 5.087 4.120 0.001 0.000 0.312 433 V C -0.888 175.208 176.094 0.004 0.000 1.115 433 V CA -0.925 61.460 62.300 0.141 0.000 0.998 433 V CB 1.677 33.610 31.823 0.184 0.000 1.042 433 V HN 0.842 nan 8.190 nan 0.000 0.433 434 A N 2.638 125.485 122.820 0.045 0.000 2.249 434 A HA 0.759 5.080 4.320 0.001 0.000 0.314 434 A C -0.379 177.201 177.584 -0.006 0.000 1.290 434 A CA -0.546 51.451 52.037 -0.067 0.000 0.893 434 A CB 0.758 19.760 19.000 0.003 0.000 1.165 434 A HN 1.337 nan 8.150 nan 0.000 0.530 435 V N 4.515 124.395 119.914 -0.057 0.000 2.318 435 V HA 0.171 4.292 4.120 0.001 0.000 0.271 435 V C 0.157 176.183 176.094 -0.115 0.000 1.030 435 V CA -0.545 61.724 62.300 -0.053 0.000 0.844 435 V CB 0.708 32.463 31.823 -0.115 0.000 1.015 435 V HN 0.826 nan 8.190 nan 0.000 0.460 436 K N 6.080 126.456 120.400 -0.040 0.000 2.349 436 K HA 0.465 4.785 4.320 0.001 0.000 0.289 436 K C -0.487 176.067 176.600 -0.077 0.000 1.064 436 K CA 0.026 56.289 56.287 -0.040 0.000 0.947 436 K CB 0.713 33.227 32.500 0.023 0.000 1.007 436 K HN 0.593 nan 8.250 nan 0.000 0.478 437 M N 4.695 124.192 119.600 -0.171 0.000 2.055 437 M HA 0.292 4.772 4.480 0.001 0.000 0.346 437 M C -0.571 175.750 176.300 0.035 0.000 1.074 437 M CA -0.115 55.064 55.300 -0.201 0.000 1.009 437 M CB 0.788 33.089 32.600 -0.499 0.000 1.423 437 M HN 0.355 nan 8.290 nan 0.000 0.410 438 M N 2.201 121.899 119.600 0.163 0.000 2.129 438 M HA 0.230 4.710 4.480 0.001 0.000 0.348 438 M C -0.263 176.146 176.300 0.182 0.000 1.116 438 M CA -0.594 54.794 55.300 0.148 0.000 1.022 438 M CB 1.086 33.779 32.600 0.156 0.000 1.599 438 M HN 0.394 nan 8.290 nan 0.000 0.449 439 D N 4.028 124.504 120.400 0.128 0.000 2.352 439 D HA 0.132 4.772 4.640 0.001 0.000 0.245 439 D C 0.670 177.040 176.300 0.117 0.000 1.224 439 D CA 0.044 54.116 54.000 0.119 0.000 0.879 439 D CB 0.762 41.601 40.800 0.065 0.000 1.057 439 D HN 0.644 nan 8.370 nan 0.000 0.491 440 L N 3.508 124.844 121.223 0.189 0.000 2.275 440 L HA -0.054 4.286 4.340 0.001 0.000 0.215 440 L C 2.314 179.262 176.870 0.129 0.000 1.119 440 L CA 0.608 55.593 54.840 0.243 0.000 0.790 440 L CB -0.086 42.251 42.059 0.464 0.000 0.919 440 L HN 0.268 nan 8.230 nan 0.000 0.443 441 R N -0.136 120.331 120.500 -0.055 0.000 2.235 441 R HA -0.081 4.259 4.340 0.001 0.000 0.213 441 R C 1.853 178.109 176.300 -0.073 0.000 1.059 441 R CA 0.795 56.781 56.100 -0.191 0.000 0.997 441 R CB 0.048 30.164 30.300 -0.307 0.000 0.884 441 R HN 0.343 nan 8.270 nan 0.000 0.462 442 K N -0.501 119.884 120.400 -0.025 0.000 2.350 442 K HA 0.029 4.349 4.320 0.001 0.000 0.196 442 K C 0.444 177.039 176.600 -0.007 0.000 1.084 442 K CA -0.175 56.103 56.287 -0.014 0.000 0.967 442 K CB 0.455 32.953 32.500 -0.003 0.000 0.950 442 K HN -0.127 nan 8.250 nan 0.000 0.512 443 Q N 2.314 122.119 119.800 0.007 0.000 2.304 443 Q HA -0.058 4.282 4.340 0.001 0.000 0.301 443 Q C -0.768 175.206 176.000 -0.043 0.000 1.063 443 Q CA 1.090 56.891 55.803 -0.003 0.000 0.947 443 Q CB 0.483 29.235 28.738 0.024 0.000 1.201 443 Q HN 0.075 nan 8.270 nan 0.000 0.389 444 Q N 2.410 122.184 119.800 -0.045 0.000 2.418 444 Q HA 0.514 4.855 4.340 0.001 0.000 0.276 444 Q C -0.639 175.320 176.000 -0.069 0.000 1.081 444 Q CA -1.094 54.672 55.803 -0.061 0.000 0.864 444 Q CB 1.478 30.196 28.738 -0.034 0.000 1.384 444 Q HN 0.639 nan 8.270 nan 0.000 0.467 445 R N 0.635 121.095 120.500 -0.067 0.000 3.251 445 R HA -0.255 4.086 4.340 0.001 0.000 0.249 445 R C 0.482 176.728 176.300 -0.090 0.000 0.949 445 R CA 0.330 56.399 56.100 -0.052 0.000 0.645 445 R CB -1.258 29.032 30.300 -0.017 0.000 1.065 445 R HN 0.594 nan 8.270 nan 0.000 0.452 446 R N 0.679 121.046 120.500 -0.222 0.000 2.152 446 R HA -0.155 4.186 4.340 0.001 0.000 0.232 446 R C 1.981 178.173 176.300 -0.181 0.000 1.117 446 R CA 1.449 57.295 56.100 -0.424 0.000 0.981 446 R CB -0.054 29.568 30.300 -1.131 0.000 0.870 446 R HN 0.443 nan 8.270 nan 0.000 0.451 447 E N 0.861 121.027 120.200 -0.057 0.000 2.118 447 E HA -0.191 4.160 4.350 0.001 0.000 0.195 447 E C 1.753 178.504 176.600 0.252 0.000 0.992 447 E CA 0.928 57.422 56.400 0.157 0.000 0.804 447 E CB 0.033 29.792 29.700 0.099 0.000 0.741 447 E HN 0.312 nan 8.360 nan 0.000 0.458 448 L N 0.371 121.683 121.223 0.149 0.000 2.083 448 L HA -0.211 4.129 4.340 0.001 0.000 0.209 448 L C 2.509 179.472 176.870 0.156 0.000 1.083 448 L CA 0.821 55.738 54.840 0.128 0.000 0.752 448 L CB -0.529 41.533 42.059 0.005 0.000 0.899 448 L HN 0.250 nan 8.230 nan 0.000 0.433 449 L N -1.029 120.307 121.223 0.189 0.000 2.017 449 L HA -0.250 4.091 4.340 0.001 0.000 0.208 449 L C 2.639 179.676 176.870 0.277 0.000 1.073 449 L CA 1.407 56.383 54.840 0.227 0.000 0.745 449 L CB -0.618 41.620 42.059 0.300 0.000 0.894 449 L HN 0.156 nan 8.230 nan 0.000 0.432 450 F N 1.483 121.599 119.950 0.277 0.000 2.095 450 F HA -0.258 4.270 4.527 0.001 0.000 0.298 450 F C 2.437 178.305 175.800 0.115 0.000 1.104 450 F CA 1.788 59.903 58.000 0.191 0.000 1.232 450 F CB -0.256 38.908 39.000 0.273 0.000 0.987 450 F HN 0.119 nan 8.300 nan 0.000 0.475 451 N N 0.540 119.406 118.700 0.276 0.000 2.084 451 N HA -0.217 4.524 4.740 0.001 0.000 0.190 451 N C 1.912 177.448 175.510 0.043 0.000 1.030 451 N CA 1.597 54.741 53.050 0.156 0.000 0.849 451 N CB -0.731 37.887 38.487 0.219 0.000 1.012 451 N HN 0.542 nan 8.380 nan 0.000 0.423 452 E N 0.689 120.930 120.200 0.069 0.000 2.077 452 E HA -0.111 4.239 4.350 0.001 0.000 0.193 452 E C 1.767 178.345 176.600 -0.036 0.000 0.989 452 E CA 0.814 57.242 56.400 0.047 0.000 0.800 452 E CB 0.139 29.881 29.700 0.070 0.000 0.746 452 E HN 0.004 nan 8.360 nan 0.000 0.452 453 V N 0.323 120.188 119.914 -0.082 0.000 2.295 453 V HA -0.241 3.879 4.120 0.001 0.000 0.246 453 V C 2.374 178.338 176.094 -0.217 0.000 1.049 453 V CA 1.460 63.670 62.300 -0.150 0.000 1.024 453 V CB -0.199 31.522 31.823 -0.170 0.000 0.648 453 V HN 0.222 nan 8.190 nan 0.000 0.447 454 V N -0.268 119.455 119.914 -0.318 0.000 2.307 454 V HA -0.239 3.881 4.120 0.001 0.000 0.245 454 V C 2.092 178.088 176.094 -0.164 0.000 1.045 454 V CA 2.270 64.381 62.300 -0.316 0.000 1.024 454 V CB -0.394 31.160 31.823 -0.448 0.000 0.651 454 V HN 0.434 nan 8.190 nan 0.000 0.449 455 I N -0.968 119.556 120.570 -0.076 0.000 2.193 455 I HA -0.168 4.003 4.170 0.001 0.000 0.240 455 I C 2.245 178.381 176.117 0.032 0.000 1.084 455 I CA 1.289 62.612 61.300 0.038 0.000 1.365 455 I CB -0.289 37.792 38.000 0.135 0.000 1.064 455 I HN 0.225 nan 8.210 nan 0.000 0.410 456 M N 0.411 120.005 119.600 -0.009 0.000 2.541 456 M HA 0.018 4.498 4.480 0.001 0.000 0.252 456 M C 2.632 178.866 176.300 -0.110 0.000 1.125 456 M CA 0.692 55.975 55.300 -0.029 0.000 1.091 456 M CB -1.279 31.206 32.600 -0.191 0.000 1.420 456 M HN 0.264 nan 8.290 nan 0.000 0.486 457 R N 1.653 122.061 120.500 -0.153 0.000 2.105 457 R HA -0.157 4.184 4.340 0.001 0.000 0.239 457 R C 1.165 177.359 176.300 -0.176 0.000 1.135 457 R CA 2.107 58.113 56.100 -0.156 0.000 0.967 457 R CB -1.787 28.414 30.300 -0.165 0.000 0.861 457 R HN 0.662 nan 8.270 nan 0.000 0.442 458 D N -2.562 117.650 120.400 -0.313 0.000 2.368 458 D HA 0.116 4.756 4.640 0.001 0.000 0.218 458 D C -0.728 175.291 176.300 -0.469 0.000 1.112 458 D CA -0.325 53.440 54.000 -0.391 0.000 0.834 458 D CB -0.218 40.304 40.800 -0.463 0.000 0.953 458 D HN 0.506 nan 8.370 nan 0.000 0.505 459 Y N 0.244 120.569 120.300 0.042 0.000 2.446 459 Y HA 0.592 5.143 4.550 0.001 0.000 0.345 459 Y C 0.230 176.199 175.900 0.116 0.000 0.984 459 Y CA -1.150 57.045 58.100 0.158 0.000 1.058 459 Y CB 1.787 40.351 38.460 0.174 0.000 1.220 459 Y HN -0.165 nan 8.280 nan 0.000 0.455 460 Q N 3.088 123.079 119.800 0.319 0.000 2.345 460 Q HA 0.348 4.689 4.340 0.001 0.000 0.275 460 Q C -2.102 173.825 176.000 -0.122 0.000 1.063 460 Q CA -0.498 55.354 55.803 0.082 0.000 0.819 460 Q CB 2.693 31.455 28.738 0.040 0.000 1.356 460 Q HN 0.989 nan 8.270 nan 0.000 0.418 461 H N 2.649 121.571 119.070 -0.246 0.000 3.079 461 H HA 0.157 4.713 4.556 0.001 0.000 0.356 461 H C -0.662 174.568 175.328 -0.163 0.000 1.221 461 H CA -0.147 55.674 56.048 -0.380 0.000 1.185 461 H CB 1.164 30.594 29.762 -0.552 0.000 1.882 461 H HN 0.578 nan 8.280 nan 0.000 0.543 462 F N 3.573 123.218 119.950 -0.509 0.000 2.250 462 F HA -0.095 4.433 4.527 0.001 0.000 0.301 462 F C 0.830 176.643 175.800 0.022 0.000 1.077 462 F CA 1.892 59.772 58.000 -0.201 0.000 1.348 462 F CB -0.522 38.329 39.000 -0.248 0.000 1.040 462 F HN 0.669 nan 8.300 nan 0.000 0.509 463 N N -0.833 118.034 118.700 0.278 0.000 2.251 463 N HA 0.238 4.978 4.740 0.001 0.000 0.217 463 N C -0.978 174.653 175.510 0.200 0.000 1.124 463 N CA -0.009 53.179 53.050 0.230 0.000 0.843 463 N CB 0.917 39.539 38.487 0.225 0.000 1.024 463 N HN 0.197 nan 8.380 nan 0.000 0.501 464 V N 1.196 121.229 119.914 0.198 0.000 2.487 464 V HA 0.259 4.380 4.120 0.001 0.000 0.298 464 V C 0.158 176.308 176.094 0.094 0.000 1.028 464 V CA -1.018 61.391 62.300 0.181 0.000 0.860 464 V CB 2.072 34.002 31.823 0.179 0.000 0.991 464 V HN -0.157 nan 8.190 nan 0.000 0.427 465 V N 4.389 124.371 119.914 0.113 0.000 2.458 465 V HA 0.021 4.142 4.120 0.001 0.000 0.287 465 V C 0.676 176.724 176.094 -0.078 0.000 1.009 465 V CA 0.321 62.639 62.300 0.030 0.000 1.091 465 V CB 0.439 32.305 31.823 0.072 0.000 0.960 465 V HN 0.955 nan 8.190 nan 0.000 0.476 466 E N 5.075 125.169 120.200 -0.176 0.000 2.313 466 E HA 0.300 4.651 4.350 0.001 0.000 0.276 466 E C -0.176 176.140 176.600 -0.473 0.000 1.031 466 E CA -0.618 55.605 56.400 -0.295 0.000 0.857 466 E CB 0.921 30.448 29.700 -0.287 0.000 1.040 466 E HN 0.698 nan 8.360 nan 0.000 0.408 467 M N 6.055 125.459 119.600 -0.327 0.000 2.069 467 M HA 0.150 4.631 4.480 0.001 0.000 0.349 467 M C -0.913 175.270 176.300 -0.195 0.000 1.194 467 M CA -0.439 54.701 55.300 -0.266 0.000 1.081 467 M CB 0.429 32.933 32.600 -0.159 0.000 1.500 467 M HN 0.703 nan 8.290 nan 0.000 0.438 468 Y N 3.196 123.489 120.300 -0.010 0.000 2.243 468 Y HA 0.175 4.725 4.550 0.001 0.000 0.293 468 Y C 0.558 176.425 175.900 -0.055 0.000 1.124 468 Y CA 0.692 58.784 58.100 -0.013 0.000 1.159 468 Y CB 0.157 38.631 38.460 0.022 0.000 1.008 468 Y HN 0.421 nan 8.280 nan 0.000 0.527 469 K N -0.749 119.696 120.400 0.075 0.000 2.575 469 K HA 0.514 4.835 4.320 0.001 0.000 0.279 469 K C -1.192 175.282 176.600 -0.209 0.000 0.969 469 K CA -0.560 55.636 56.287 -0.151 0.000 0.868 469 K CB 2.419 34.791 32.500 -0.214 0.000 1.457 469 K HN -0.184 nan 8.250 nan 0.000 0.426 470 S N 0.728 116.192 115.700 -0.393 0.000 2.549 470 S HA 0.762 5.233 4.470 0.001 0.000 0.280 470 S C -1.580 172.778 174.600 -0.404 0.000 1.109 470 S CA -0.678 57.374 58.200 -0.247 0.000 0.905 470 S CB 1.122 64.260 63.200 -0.104 0.000 1.081 470 S HN 0.433 nan 8.310 nan 0.000 0.477 471 Y N 0.678 121.026 120.300 0.079 0.000 2.534 471 Y HA 0.580 5.130 4.550 0.001 0.000 0.345 471 Y C -0.757 175.126 175.900 -0.029 0.000 1.031 471 Y CA -1.010 57.093 58.100 0.005 0.000 1.022 471 Y CB 1.249 39.694 38.460 -0.025 0.000 1.292 471 Y HN 0.539 nan 8.280 nan 0.000 0.459 472 L N 3.521 124.800 121.223 0.093 0.000 2.257 472 L HA 0.699 5.039 4.340 0.001 0.000 0.290 472 L C -1.209 175.603 176.870 -0.096 0.000 1.044 472 L CA -0.431 54.413 54.840 0.007 0.000 0.810 472 L CB 0.638 42.688 42.059 -0.015 0.000 1.193 472 L HN 0.437 nan 8.230 nan 0.000 0.425 473 V N 7.209 127.003 119.914 -0.199 0.000 2.289 473 V HA 0.643 4.763 4.120 0.001 0.000 0.272 473 V C 1.037 177.015 176.094 -0.194 0.000 1.026 473 V CA 0.156 62.226 62.300 -0.384 0.000 0.807 473 V CB -0.121 31.084 31.823 -1.030 0.000 1.044 473 V HN 1.120 nan 8.190 nan 0.000 0.443 474 G N 4.505 113.238 108.800 -0.112 0.000 2.646 474 G HA2 -0.294 3.666 3.960 0.001 0.000 0.324 474 G HA3 -0.294 3.666 3.960 0.001 0.000 0.324 474 G C 0.668 175.591 174.900 0.038 0.000 1.195 474 G CA 0.697 45.779 45.100 -0.030 0.000 0.976 474 G HN 0.584 nan 8.290 nan 0.000 0.546 475 E N 2.711 122.970 120.200 0.097 0.000 2.479 475 E HA 0.198 4.549 4.350 0.001 0.000 0.193 475 E C 0.919 177.656 176.600 0.228 0.000 1.049 475 E CA 0.586 57.111 56.400 0.207 0.000 0.870 475 E CB 0.348 30.169 29.700 0.201 0.000 0.944 475 E HN 0.734 nan 8.360 nan 0.000 0.492 476 E N 0.550 120.857 120.200 0.177 0.000 2.263 476 E HA 0.421 4.771 4.350 0.001 0.000 0.264 476 E C -0.842 175.906 176.600 0.247 0.000 0.923 476 E CA -1.097 55.457 56.400 0.257 0.000 0.802 476 E CB 2.132 32.064 29.700 0.387 0.000 1.228 476 E HN -0.119 nan 8.360 nan 0.000 0.417 477 L N 2.061 123.477 121.223 0.322 0.000 2.282 477 L HA 0.386 4.727 4.340 0.001 0.000 0.288 477 L C -1.672 175.510 176.870 0.521 0.000 1.033 477 L CA -0.322 54.708 54.840 0.317 0.000 0.807 477 L CB 0.355 42.572 42.059 0.263 0.000 1.209 477 L HN 0.437 nan 8.230 nan 0.000 0.423 478 W N 5.468 126.859 121.300 0.153 0.000 2.429 478 W HA 0.596 5.256 4.660 0.001 0.000 0.314 478 W C -0.836 175.778 176.519 0.158 0.000 1.062 478 W CA -0.982 56.464 57.345 0.168 0.000 1.211 478 W CB 1.504 31.096 29.460 0.220 0.000 1.305 478 W HN 0.157 nan 8.180 nan 0.000 0.476 479 V N 5.837 125.927 119.914 0.293 0.000 2.409 479 V HA 0.347 4.468 4.120 0.001 0.000 0.291 479 V C -0.406 175.783 176.094 0.158 0.000 1.020 479 V CA -1.001 61.404 62.300 0.175 0.000 0.848 479 V CB 1.245 33.130 31.823 0.103 0.000 0.990 479 V HN 0.132 nan 8.190 nan 0.000 0.430 480 L N 6.660 127.988 121.223 0.175 0.000 2.257 480 L HA 0.587 4.928 4.340 0.001 0.000 0.290 480 L C 0.089 177.036 176.870 0.129 0.000 1.044 480 L CA 0.287 55.255 54.840 0.213 0.000 0.810 480 L CB 1.071 43.329 42.059 0.331 0.000 1.193 480 L HN 0.461 nan 8.230 nan 0.000 0.425 481 M N 1.627 121.272 119.600 0.075 0.000 2.662 481 M HA 0.371 4.851 4.480 0.001 0.000 0.310 481 M C 0.030 176.297 176.300 -0.056 0.000 1.204 481 M CA -0.704 54.531 55.300 -0.107 0.000 0.891 481 M CB 1.793 34.381 32.600 -0.019 0.000 1.732 481 M HN 0.523 nan 8.290 nan 0.000 0.467 482 E N 1.247 121.269 120.200 -0.297 0.000 2.465 482 E HA 0.012 4.363 4.350 0.001 0.000 0.260 482 E C -1.527 175.186 176.600 0.189 0.000 0.980 482 E CA 0.084 56.485 56.400 0.001 0.000 0.927 482 E CB 0.575 30.209 29.700 -0.110 0.000 0.934 482 E HN 0.380 nan 8.360 nan 0.000 0.459 483 F N 6.030 126.031 119.950 0.084 0.000 2.405 483 F HA 0.363 4.890 4.527 0.001 0.000 0.355 483 F C -1.457 174.368 175.800 0.043 0.000 1.121 483 F CA -0.874 57.159 58.000 0.055 0.000 1.112 483 F CB 0.330 39.365 39.000 0.059 0.000 1.126 483 F HN 0.313 nan 8.300 nan 0.000 0.481 484 L N 5.623 126.648 121.223 -0.329 0.000 2.354 484 L HA 0.448 4.789 4.340 0.001 0.000 0.269 484 L C 0.337 176.879 176.870 -0.546 0.000 1.005 484 L CA -0.165 54.442 54.840 -0.389 0.000 0.819 484 L CB 2.197 44.173 42.059 -0.139 0.000 1.311 484 L HN 0.577 nan 8.230 nan 0.000 0.423 485 Q N 0.993 120.532 119.800 -0.434 0.000 2.139 485 Q HA 0.248 4.588 4.340 0.001 0.000 0.219 485 Q C 1.081 176.998 176.000 -0.138 0.000 0.805 485 Q CA 0.197 55.808 55.803 -0.319 0.000 1.024 485 Q CB 1.136 29.669 28.738 -0.341 0.000 1.163 485 Q HN 0.968 nan 8.270 nan 0.000 0.485 486 G N 0.194 108.932 108.800 -0.104 0.000 3.189 486 G HA2 0.415 4.375 3.960 0.001 0.000 0.225 486 G HA3 0.415 4.375 3.960 0.001 0.000 0.225 486 G C 0.687 175.576 174.900 -0.018 0.000 1.159 486 G CA 0.304 45.375 45.100 -0.049 0.000 0.763 486 G HN 0.400 nan 8.290 nan 0.000 0.549 487 G N -0.569 108.220 108.800 -0.018 0.000 2.642 487 G HA2 0.336 4.297 3.960 0.001 0.000 0.231 487 G HA3 0.336 4.297 3.960 0.001 0.000 0.231 487 G C 0.085 174.988 174.900 0.005 0.000 1.338 487 G CA -0.272 44.833 45.100 0.007 0.000 0.883 487 G HN 1.383 nan 8.290 nan 0.000 0.570 488 A N -1.487 121.340 122.820 0.011 0.000 2.330 488 A HA 0.811 5.132 4.320 0.001 0.000 0.329 488 A C 1.232 178.814 177.584 -0.003 0.000 1.135 488 A CA 0.417 52.454 52.037 0.001 0.000 0.817 488 A CB 1.588 20.588 19.000 -0.001 0.000 1.269 488 A HN 2.107 nan 8.150 nan 0.000 0.469 489 L N 1.554 122.768 121.223 -0.014 0.000 2.127 489 L HA -0.115 4.225 4.340 0.001 0.000 0.211 489 L C 2.213 179.067 176.870 -0.026 0.000 1.089 489 L CA 3.004 57.833 54.840 -0.018 0.000 0.757 489 L CB -0.769 41.277 42.059 -0.023 0.000 0.899 489 L HN 0.818 nan 8.230 nan 0.000 0.434 490 T N -0.578 113.962 114.554 -0.024 0.000 2.759 490 T HA -0.187 4.164 4.350 0.001 0.000 0.269 490 T C 1.426 176.106 174.700 -0.034 0.000 1.042 490 T CA 1.433 63.521 62.100 -0.020 0.000 1.140 490 T CB -0.488 68.380 68.868 -0.000 0.000 0.864 490 T HN 0.433 nan 8.240 nan 0.000 0.455 491 D N 0.894 121.282 120.400 -0.020 0.000 2.158 491 D HA -0.053 4.588 4.640 0.001 0.000 0.197 491 D C 1.942 178.172 176.300 -0.117 0.000 0.995 491 D CA 0.971 54.961 54.000 -0.016 0.000 0.846 491 D CB -0.206 40.621 40.800 0.046 0.000 0.941 491 D HN 0.425 nan 8.370 nan 0.000 0.456 492 I N 0.286 120.782 120.570 -0.123 0.000 2.556 492 I HA -0.126 4.044 4.170 0.001 0.000 0.251 492 I C 2.423 178.391 176.117 -0.248 0.000 1.105 492 I CA 0.301 61.457 61.300 -0.241 0.000 1.436 492 I CB -0.015 37.942 38.000 -0.072 0.000 1.139 492 I HN -0.109 nan 8.210 nan 0.000 0.438 493 V N -1.247 118.586 119.914 -0.135 0.000 2.809 493 V HA -0.114 4.006 4.120 0.001 0.000 0.256 493 V C 2.425 178.450 176.094 -0.116 0.000 1.080 493 V CA 1.644 63.879 62.300 -0.108 0.000 1.102 493 V CB -0.940 30.844 31.823 -0.064 0.000 0.705 493 V HN 0.499 nan 8.190 nan 0.000 0.475 494 S N -0.359 115.270 115.700 -0.118 0.000 2.423 494 S HA -0.147 4.324 4.470 0.001 0.000 0.231 494 S C 1.928 176.451 174.600 -0.128 0.000 1.014 494 S CA 1.187 59.332 58.200 -0.090 0.000 0.965 494 S CB -0.360 62.812 63.200 -0.047 0.000 0.785 494 S HN 0.694 nan 8.310 nan 0.000 0.495 495 Q N 0.210 119.863 119.800 -0.246 0.000 2.324 495 Q HA 0.358 4.699 4.340 0.001 0.000 0.207 495 Q C 0.163 176.029 176.000 -0.223 0.000 0.928 495 Q CA 0.522 56.144 55.803 -0.302 0.000 0.890 495 Q CB 0.565 28.854 28.738 -0.748 0.000 1.001 495 Q HN 0.472 nan 8.270 nan 0.000 0.517 496 V N 1.930 121.706 119.914 -0.230 0.000 2.962 496 V HA 0.379 4.500 4.120 0.001 0.000 0.313 496 V C -0.414 175.631 176.094 -0.082 0.000 1.099 496 V CA -1.051 61.179 62.300 -0.116 0.000 0.971 496 V CB 2.339 34.108 31.823 -0.090 0.000 1.028 496 V HN 0.068 nan 8.190 nan 0.000 0.430 497 R N 3.208 123.680 120.500 -0.047 0.000 2.210 497 R HA 0.463 4.804 4.340 0.001 0.000 0.338 497 R C -0.562 175.721 176.300 -0.029 0.000 1.062 497 R CA -0.302 55.773 56.100 -0.042 0.000 0.902 497 R CB 0.295 30.573 30.300 -0.037 0.000 1.050 497 R HN 0.576 nan 8.270 nan 0.000 0.461 498 L N 3.398 124.604 121.223 -0.028 0.000 2.483 498 L HA -0.035 4.306 4.340 0.001 0.000 0.276 498 L C 1.130 177.997 176.870 -0.005 0.000 1.213 498 L CA -0.159 54.675 54.840 -0.011 0.000 0.843 498 L CB 0.057 42.114 42.059 -0.004 0.000 1.107 498 L HN 0.608 nan 8.230 nan 0.000 0.487 499 N N 1.064 119.765 118.700 0.003 0.000 2.347 499 N HA 0.019 4.760 4.740 0.001 0.000 0.253 499 N C 0.387 175.916 175.510 0.030 0.000 1.274 499 N CA -0.385 52.669 53.050 0.007 0.000 0.941 499 N CB 0.394 38.882 38.487 0.003 0.000 1.200 499 N HN 0.511 nan 8.380 nan 0.000 0.514 500 E N -0.940 119.289 120.200 0.049 0.000 2.152 500 E HA -0.199 4.151 4.350 0.001 0.000 0.192 500 E C 1.161 177.789 176.600 0.046 0.000 0.983 500 E CA 0.730 57.210 56.400 0.133 0.000 0.818 500 E CB -0.062 29.757 29.700 0.199 0.000 0.758 500 E HN 0.803 nan 8.360 nan 0.000 0.467 501 E N 1.395 121.578 120.200 -0.027 0.000 2.051 501 E HA -0.260 4.090 4.350 0.001 0.000 0.192 501 E C 2.019 178.577 176.600 -0.069 0.000 0.991 501 E CA 1.274 57.621 56.400 -0.089 0.000 0.799 501 E CB 0.113 29.774 29.700 -0.065 0.000 0.748 501 E HN 0.250 nan 8.360 nan 0.000 0.449 502 Q N 0.179 119.965 119.800 -0.023 0.000 2.084 502 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 502 Q C 2.344 178.350 176.000 0.009 0.000 0.978 502 Q CA 1.604 57.401 55.803 -0.010 0.000 0.844 502 Q CB -0.099 28.640 28.738 0.002 0.000 0.898 502 Q HN 0.404 nan 8.270 nan 0.000 0.426 503 I N 0.594 121.195 120.570 0.051 0.000 2.226 503 I HA -0.291 3.880 4.170 0.001 0.000 0.245 503 I C 2.387 178.580 176.117 0.126 0.000 1.100 503 I CA 0.987 62.356 61.300 0.115 0.000 1.374 503 I CB -0.398 37.714 38.000 0.186 0.000 1.057 503 I HN 0.189 nan 8.210 nan 0.000 0.413 504 A N 0.275 123.091 122.820 -0.007 0.000 1.933 504 A HA -0.190 4.130 4.320 0.001 0.000 0.218 504 A C 2.374 179.867 177.584 -0.152 0.000 1.175 504 A CA 2.345 54.202 52.037 -0.299 0.000 0.628 504 A CB -1.033 17.480 19.000 -0.811 0.000 0.814 504 A HN 0.382 nan 8.150 nan 0.000 0.444 505 T N -0.320 114.174 114.554 -0.100 0.000 2.708 505 T HA -0.123 4.228 4.350 0.001 0.000 0.266 505 T C 1.891 176.581 174.700 -0.016 0.000 1.037 505 T CA 1.631 63.695 62.100 -0.060 0.000 1.146 505 T CB -0.436 68.403 68.868 -0.048 0.000 0.865 505 T HN 0.159 nan 8.240 nan 0.000 0.435 506 V N 0.809 120.727 119.914 0.006 0.000 2.295 506 V HA -0.199 3.922 4.120 0.001 0.000 0.246 506 V C 2.843 178.966 176.094 0.048 0.000 1.049 506 V CA 1.439 63.753 62.300 0.025 0.000 1.024 506 V CB -0.739 31.101 31.823 0.029 0.000 0.648 506 V HN 0.596 nan 8.190 nan 0.000 0.447 507 C N -0.525 118.830 119.300 0.091 0.000 2.440 507 C HA -0.119 4.342 4.460 0.001 0.000 0.278 507 C C 2.788 177.857 174.990 0.132 0.000 1.295 507 C CA 0.926 60.042 59.018 0.163 0.000 1.738 507 C CB -0.842 27.104 27.740 0.343 0.000 1.987 507 C HN 0.621 nan 8.230 nan 0.000 0.492 508 E N 1.230 121.472 120.200 0.070 0.000 2.077 508 E HA -0.175 4.176 4.350 0.001 0.000 0.193 508 E C 2.278 178.908 176.600 0.050 0.000 0.989 508 E CA 1.666 58.097 56.400 0.051 0.000 0.800 508 E CB -0.221 29.474 29.700 -0.009 0.000 0.746 508 E HN 0.576 nan 8.360 nan 0.000 0.452 509 A N 0.678 123.520 122.820 0.037 0.000 1.877 509 A HA -0.135 4.185 4.320 0.001 0.000 0.216 509 A C 2.554 180.157 177.584 0.033 0.000 1.186 509 A CA 1.672 53.734 52.037 0.042 0.000 0.620 509 A CB -0.779 18.240 19.000 0.032 0.000 0.822 509 A HN 0.196 nan 8.150 nan 0.000 0.443 510 V N -0.036 119.889 119.914 0.018 0.000 2.407 510 V HA -0.238 3.883 4.120 0.001 0.000 0.248 510 V C 2.521 178.594 176.094 -0.036 0.000 1.055 510 V CA 1.889 64.178 62.300 -0.018 0.000 1.049 510 V CB -0.743 31.064 31.823 -0.026 0.000 0.662 510 V HN 0.543 nan 8.190 nan 0.000 0.455 511 L N -0.605 120.622 121.223 0.007 0.000 2.141 511 L HA -0.138 4.202 4.340 0.001 0.000 0.209 511 L C 2.744 179.600 176.870 -0.024 0.000 1.094 511 L CA 1.095 55.935 54.840 -0.000 0.000 0.763 511 L CB -0.483 41.624 42.059 0.080 0.000 0.908 511 L HN 0.326 nan 8.230 nan 0.000 0.437 512 Q N -0.296 119.506 119.800 0.002 0.000 2.079 512 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 512 Q C 2.449 178.318 176.000 -0.218 0.000 0.974 512 Q CA 1.650 57.456 55.803 0.004 0.000 0.840 512 Q CB -0.280 28.538 28.738 0.134 0.000 0.898 512 Q HN 0.541 nan 8.270 nan 0.000 0.430 513 A N 1.027 123.701 122.820 -0.244 0.000 1.877 513 A HA -0.139 4.182 4.320 0.001 0.000 0.216 513 A C 2.250 179.701 177.584 -0.223 0.000 1.186 513 A CA 1.120 52.946 52.037 -0.353 0.000 0.620 513 A CB -0.741 18.200 19.000 -0.099 0.000 0.822 513 A HN 0.297 nan 8.150 nan 0.000 0.443 514 L N -0.840 120.247 121.223 -0.228 0.000 2.056 514 L HA -0.166 4.175 4.340 0.001 0.000 0.207 514 L C 3.088 179.684 176.870 -0.456 0.000 1.078 514 L CA 0.991 55.565 54.840 -0.443 0.000 0.749 514 L CB -0.614 41.148 42.059 -0.494 0.000 0.901 514 L HN 0.436 nan 8.230 nan 0.000 0.433 515 A N -0.474 122.225 122.820 -0.203 0.000 1.933 515 A HA -0.286 4.034 4.320 0.001 0.000 0.218 515 A C 2.204 179.774 177.584 -0.023 0.000 1.175 515 A CA 1.703 53.700 52.037 -0.066 0.000 0.628 515 A CB -0.833 18.174 19.000 0.010 0.000 0.814 515 A HN 0.508 nan 8.150 nan 0.000 0.444 516 Y N 0.435 120.634 120.300 -0.168 0.000 2.133 516 Y HA -0.119 4.432 4.550 0.001 0.000 0.287 516 Y C 1.927 177.752 175.900 -0.125 0.000 1.134 516 Y CA 1.855 59.882 58.100 -0.122 0.000 1.133 516 Y CB -0.372 37.978 38.460 -0.183 0.000 0.987 516 Y HN 0.191 nan 8.280 nan 0.000 0.502 517 L N -0.456 120.615 121.223 -0.253 0.000 2.046 517 L HA -0.270 4.070 4.340 0.001 0.000 0.208 517 L C 2.488 179.262 176.870 -0.160 0.000 1.077 517 L CA 1.905 56.566 54.840 -0.300 0.000 0.747 517 L CB -0.889 41.163 42.059 -0.013 0.000 0.896 517 L HN 0.382 nan 8.230 nan 0.000 0.432 518 H N -0.676 118.309 119.070 -0.141 0.000 2.387 518 H HA -0.121 4.435 4.556 0.001 0.000 0.299 518 H C 2.309 177.565 175.328 -0.120 0.000 1.090 518 H CA 0.641 56.633 56.048 -0.093 0.000 1.332 518 H CB 0.086 29.828 29.762 -0.034 0.000 1.386 518 H HN 0.411 nan 8.280 nan 0.000 0.516 519 A N 0.871 123.678 122.820 -0.022 0.000 2.019 519 A HA -0.155 4.165 4.320 0.001 0.000 0.219 519 A C 2.042 179.546 177.584 -0.133 0.000 1.164 519 A CA 1.140 53.140 52.037 -0.063 0.000 0.644 519 A CB -0.025 18.940 19.000 -0.059 0.000 0.805 519 A HN 0.314 nan 8.150 nan 0.000 0.449 520 Q N -1.453 118.177 119.800 -0.284 0.000 2.451 520 Q HA 0.162 4.503 4.340 0.001 0.000 0.206 520 Q C 1.230 177.118 176.000 -0.186 0.000 0.947 520 Q CA 0.774 56.383 55.803 -0.324 0.000 0.937 520 Q CB -0.140 28.102 28.738 -0.827 0.000 1.025 520 Q HN 1.008 nan 8.270 nan 0.000 0.511 521 G N 0.262 108.988 108.800 -0.123 0.000 2.136 521 G HA2 -0.232 3.729 3.960 0.001 0.000 0.242 521 G HA3 -0.232 3.729 3.960 0.001 0.000 0.242 521 G C -0.004 174.877 174.900 -0.030 0.000 0.989 521 G CA 0.231 45.300 45.100 -0.051 0.000 0.682 521 G HN 0.207 nan 8.290 nan 0.000 0.522 522 V N 1.465 121.341 119.914 -0.063 0.000 2.465 522 V HA 0.598 4.718 4.120 0.001 0.000 0.279 522 V C 0.780 176.968 176.094 0.157 0.000 1.045 522 V CA -0.458 61.861 62.300 0.030 0.000 0.938 522 V CB 1.505 33.302 31.823 -0.042 0.000 0.986 522 V HN 0.327 nan 8.190 nan 0.000 0.467 523 I N 4.135 124.803 120.570 0.163 0.000 2.354 523 I HA 0.358 4.529 4.170 0.001 0.000 0.292 523 I C 1.214 177.473 176.117 0.238 0.000 0.989 523 I CA -0.570 60.849 61.300 0.199 0.000 1.188 523 I CB 1.287 39.379 38.000 0.152 0.000 1.342 523 I HN 0.695 nan 8.210 nan 0.000 0.457 524 H N 7.206 126.367 119.070 0.152 0.000 2.317 524 H HA 0.053 4.610 4.556 0.001 0.000 0.304 524 H C 0.897 176.254 175.328 0.047 0.000 1.067 524 H CA 1.627 57.684 56.048 0.014 0.000 1.352 524 H CB 0.476 30.146 29.762 -0.154 0.000 1.398 524 H HN 0.639 nan 8.280 nan 0.000 0.510 525 R N -0.542 120.110 120.500 0.252 0.000 3.922 525 R HA -0.163 4.177 4.340 0.001 0.000 0.447 525 R C -0.499 175.924 176.300 0.206 0.000 1.035 525 R CA 1.135 57.334 56.100 0.164 0.000 1.289 525 R CB -1.622 28.742 30.300 0.107 0.000 1.906 525 R HN 0.313 nan 8.270 nan 0.000 0.540 526 D N 0.395 121.030 120.400 0.392 0.000 2.908 526 D HA 0.208 4.849 4.640 0.001 0.000 0.361 526 D C -0.337 176.058 176.300 0.158 0.000 1.416 526 D CA -0.274 53.897 54.000 0.286 0.000 0.796 526 D CB 0.312 41.286 40.800 0.289 0.000 1.185 526 D HN 0.048 nan 8.370 nan 0.000 0.451 527 I N 2.282 122.868 120.570 0.027 0.000 2.533 527 I HA 0.164 4.335 4.170 0.001 0.000 0.284 527 I C 0.686 176.637 176.117 -0.278 0.000 1.109 527 I CA 0.461 61.635 61.300 -0.210 0.000 1.412 527 I CB 0.030 37.936 38.000 -0.156 0.000 1.396 527 I HN 0.191 nan 8.210 nan 0.000 0.543 528 K N 2.119 122.276 120.400 -0.404 0.000 2.711 528 K HA 0.247 4.568 4.320 0.001 0.000 0.294 528 K C 0.380 176.759 176.600 -0.369 0.000 1.037 528 K CA -0.511 55.352 56.287 -0.707 0.000 0.858 528 K CB 0.554 32.082 32.500 -1.619 0.000 1.521 528 K HN 0.294 nan 8.250 nan 0.000 0.386 529 S N -0.129 115.430 115.700 -0.236 0.000 2.383 529 S HA -0.232 4.238 4.470 0.001 0.000 0.229 529 S C 1.247 175.778 174.600 -0.115 0.000 1.030 529 S CA 1.789 59.929 58.200 -0.101 0.000 1.002 529 S CB -0.719 62.471 63.200 -0.017 0.000 0.829 529 S HN 0.815 nan 8.310 nan 0.000 0.467 530 D N 0.978 121.283 120.400 -0.158 0.000 2.349 530 D HA 0.108 4.749 4.640 0.001 0.000 0.224 530 D C 1.120 177.365 176.300 -0.092 0.000 1.029 530 D CA 0.368 54.310 54.000 -0.098 0.000 0.879 530 D CB -0.438 40.323 40.800 -0.065 0.000 0.906 530 D HN 0.419 nan 8.370 nan 0.000 0.528 531 S N -0.115 115.506 115.700 -0.133 0.000 2.558 531 S HA 0.130 4.601 4.470 0.001 0.000 0.217 531 S C 0.751 175.303 174.600 -0.079 0.000 0.975 531 S CA -0.260 57.882 58.200 -0.096 0.000 0.912 531 S CB 0.288 63.404 63.200 -0.141 0.000 0.776 531 S HN 0.250 nan 8.310 nan 0.000 0.526 532 I N 2.935 123.457 120.570 -0.079 0.000 2.304 532 I HA 0.373 4.543 4.170 0.001 0.000 0.291 532 I C -0.139 175.965 176.117 -0.021 0.000 1.018 532 I CA -0.499 60.771 61.300 -0.051 0.000 1.260 532 I CB 0.298 38.264 38.000 -0.056 0.000 1.390 532 I HN 0.050 nan 8.210 nan 0.000 0.475 533 L N 6.647 127.868 121.223 -0.002 0.000 2.334 533 L HA 0.646 4.986 4.340 0.001 0.000 0.270 533 L C -0.347 176.521 176.870 -0.003 0.000 1.018 533 L CA -0.865 53.976 54.840 0.002 0.000 0.811 533 L CB 1.967 44.034 42.059 0.014 0.000 1.271 533 L HN 0.347 nan 8.230 nan 0.000 0.443 534 L N 0.193 121.409 121.223 -0.012 0.000 2.354 534 L HA 0.588 4.929 4.340 0.001 0.000 0.264 534 L C 0.180 177.028 176.870 -0.037 0.000 1.008 534 L CA -0.665 54.165 54.840 -0.016 0.000 0.819 534 L CB 2.236 44.290 42.059 -0.008 0.000 1.339 534 L HN 0.636 nan 8.230 nan 0.000 0.420 535 T N -2.092 112.439 114.554 -0.038 0.000 2.881 535 T HA 0.421 4.772 4.350 0.001 0.000 0.278 535 T C 1.080 175.750 174.700 -0.050 0.000 0.982 535 T CA -0.776 61.289 62.100 -0.059 0.000 0.989 535 T CB 1.023 69.860 68.868 -0.052 0.000 1.058 535 T HN 0.489 nan 8.240 nan 0.000 0.529 536 L N 0.675 121.860 121.223 -0.063 0.000 2.275 536 L HA 0.006 4.347 4.340 0.001 0.000 0.215 536 L C 2.012 178.863 176.870 -0.031 0.000 1.119 536 L CA 1.341 56.154 54.840 -0.046 0.000 0.790 536 L CB -0.437 41.590 42.059 -0.053 0.000 0.919 536 L HN 0.828 nan 8.230 nan 0.000 0.443 537 D N -0.797 119.584 120.400 -0.032 0.000 2.325 537 D HA 0.058 4.699 4.640 0.001 0.000 0.225 537 D C 1.301 177.590 176.300 -0.019 0.000 1.096 537 D CA 0.617 54.603 54.000 -0.023 0.000 0.844 537 D CB 0.345 41.132 40.800 -0.022 0.000 0.925 537 D HN 0.212 nan 8.370 nan 0.000 0.513 538 G N 0.557 109.346 108.800 -0.018 0.000 2.157 538 G HA2 -0.270 3.690 3.960 0.001 0.000 0.248 538 G HA3 -0.270 3.690 3.960 0.001 0.000 0.248 538 G C 0.198 175.091 174.900 -0.011 0.000 0.979 538 G CA -0.401 44.692 45.100 -0.012 0.000 0.650 538 G HN 0.301 nan 8.290 nan 0.000 0.529 539 R N -0.173 120.319 120.500 -0.013 0.000 2.643 539 R HA 0.489 4.830 4.340 0.001 0.000 0.270 539 R C 0.233 176.531 176.300 -0.003 0.000 1.061 539 R CA -0.298 55.797 56.100 -0.008 0.000 1.107 539 R CB 0.914 31.208 30.300 -0.010 0.000 0.999 539 R HN 0.252 nan 8.270 nan 0.000 0.460 540 V N 3.978 123.896 119.914 0.006 0.000 2.409 540 V HA 0.397 4.517 4.120 0.001 0.000 0.291 540 V C 0.010 176.119 176.094 0.025 0.000 1.020 540 V CA -0.630 61.676 62.300 0.010 0.000 0.848 540 V CB 1.694 33.523 31.823 0.009 0.000 0.990 540 V HN 0.570 nan 8.190 nan 0.000 0.430 541 K N 3.975 124.391 120.400 0.027 0.000 2.469 541 K HA 0.615 4.936 4.320 0.001 0.000 0.254 541 K C -1.467 175.166 176.600 0.055 0.000 0.939 541 K CA -1.046 55.273 56.287 0.053 0.000 0.812 541 K CB 2.940 35.474 32.500 0.057 0.000 1.301 541 K HN 0.417 nan 8.250 nan 0.000 0.433 542 L N 1.972 123.250 121.223 0.091 0.000 2.326 542 L HA 0.368 4.708 4.340 0.001 0.000 0.278 542 L C -0.240 176.774 176.870 0.240 0.000 1.092 542 L CA 0.663 55.549 54.840 0.076 0.000 0.810 542 L CB 1.062 43.156 42.059 0.058 0.000 1.153 542 L HN 0.862 nan 8.230 nan 0.000 0.439 543 S N 1.609 117.409 115.700 0.168 0.000 2.900 543 S HA 0.640 5.111 4.470 0.001 0.000 0.320 543 S C -0.882 173.853 174.600 0.226 0.000 1.130 543 S CA -0.522 57.858 58.200 0.300 0.000 0.863 543 S CB 1.097 64.397 63.200 0.166 0.000 1.295 543 S HN 0.592 nan 8.310 nan 0.000 0.596 544 D N -0.178 120.360 120.400 0.229 0.000 2.746 544 D HA -0.128 4.513 4.640 0.001 0.000 0.241 544 D C -0.613 175.628 176.300 -0.098 0.000 1.140 544 D CA 0.504 54.555 54.000 0.084 0.000 0.707 544 D CB -1.834 38.984 40.800 0.029 0.000 1.034 544 D HN 0.493 nan 8.370 nan 0.000 0.423 545 F N -0.222 119.681 119.950 -0.079 0.000 2.725 545 F HA 0.213 4.741 4.527 0.001 0.000 0.303 545 F C 2.392 178.093 175.800 -0.164 0.000 1.167 545 F CA 0.288 58.161 58.000 -0.211 0.000 1.403 545 F CB 0.247 39.209 39.000 -0.063 0.000 1.077 545 F HN 0.299 nan 8.300 nan 0.000 0.537 546 G N 0.124 108.877 108.800 -0.078 0.000 2.503 546 G HA2 -0.303 3.658 3.960 0.001 0.000 0.221 546 G HA3 -0.303 3.658 3.960 0.001 0.000 0.221 546 G C 1.176 175.994 174.900 -0.137 0.000 1.131 546 G CA 0.775 45.778 45.100 -0.163 0.000 0.756 546 G HN 0.307 nan 8.290 nan 0.000 0.572 547 F N 1.220 121.137 119.950 -0.055 0.000 2.660 547 F HA 0.256 4.783 4.527 0.001 0.000 0.302 547 F C 1.913 177.707 175.800 -0.011 0.000 1.103 547 F CA -1.782 56.205 58.000 -0.022 0.000 1.340 547 F CB -0.855 38.127 39.000 -0.029 0.000 1.048 547 F HN 0.208 nan 8.300 nan 0.000 0.551 548 C N 0.504 119.899 119.300 0.157 0.000 2.700 548 C HA 0.795 5.255 4.460 0.001 0.000 0.397 548 C C 0.527 175.627 174.990 0.184 0.000 1.301 548 C CA -0.711 58.403 59.018 0.158 0.000 2.219 548 C CB 0.036 27.933 27.740 0.261 0.000 2.699 548 C HN 0.480 nan 8.230 nan 0.000 0.669 549 A N 1.688 124.609 122.820 0.170 0.000 2.556 549 A HA 0.735 5.055 4.320 0.001 0.000 0.294 549 A C -0.972 176.685 177.584 0.121 0.000 1.091 549 A CA -0.413 51.706 52.037 0.138 0.000 0.704 549 A CB 1.571 20.640 19.000 0.115 0.000 1.300 549 A HN 1.037 nan 8.150 nan 0.000 0.406 550 Q N 1.065 120.925 119.800 0.100 0.000 2.327 550 Q HA 0.619 4.959 4.340 0.001 0.000 0.270 550 Q C -0.813 175.217 176.000 0.050 0.000 1.022 550 Q CA -0.412 55.444 55.803 0.089 0.000 0.773 550 Q CB 0.809 29.617 28.738 0.115 0.000 1.251 550 Q HN 0.821 nan 8.270 nan 0.000 0.457 551 I N 0.611 121.197 120.570 0.028 0.000 2.797 551 I HA 0.860 5.030 4.170 0.001 0.000 0.310 551 I C -0.352 175.772 176.117 0.012 0.000 0.990 551 I CA -0.668 60.634 61.300 0.003 0.000 1.228 551 I CB 1.729 39.717 38.000 -0.021 0.000 1.406 551 I HN 0.703 nan 8.210 nan 0.000 0.534 552 S N 1.262 116.964 115.700 0.003 0.000 2.625 552 S HA 0.577 5.048 4.470 0.001 0.000 0.271 552 S C 0.508 175.108 174.600 0.001 0.000 1.161 552 S CA -0.323 57.883 58.200 0.010 0.000 0.820 552 S CB 1.451 64.662 63.200 0.018 0.000 1.137 552 S HN 0.923 nan 8.310 nan 0.000 0.470 553 K N 0.464 120.866 120.400 0.005 0.000 2.074 553 K HA -0.151 4.170 4.320 0.001 0.000 0.209 553 K C 1.447 178.045 176.600 -0.002 0.000 1.048 553 K CA 2.468 58.756 56.287 0.001 0.000 0.926 553 K CB -1.568 30.935 32.500 0.004 0.000 0.713 553 K HN 0.685 nan 8.250 nan 0.000 0.444 554 D N -0.826 119.574 120.400 0.000 0.000 2.123 554 D HA -0.000 4.640 4.640 0.001 0.000 0.200 554 D C 0.028 176.323 176.300 -0.008 0.000 0.976 554 D CA 1.194 55.193 54.000 -0.002 0.000 0.831 554 D CB 0.333 41.135 40.800 0.004 0.000 0.974 554 D HN 0.191 nan 8.370 nan 0.000 0.469 555 V N 2.323 122.231 119.914 -0.010 0.000 2.313 555 V HA 0.188 4.308 4.120 0.001 0.000 0.262 555 V C -1.885 174.190 176.094 -0.032 0.000 1.011 555 V CA -0.805 61.482 62.300 -0.022 0.000 0.858 555 V CB 1.668 33.481 31.823 -0.016 0.000 1.104 555 V HN 0.051 nan 8.190 nan 0.000 0.456 556 P HA 0.100 nan 4.420 nan 0.000 0.241 556 P C 0.235 177.496 177.300 -0.065 0.000 1.191 556 P CA 0.630 63.706 63.100 -0.040 0.000 0.771 556 P CB 0.726 32.408 31.700 -0.031 0.000 0.929 557 K N 0.011 120.353 120.400 -0.096 0.000 2.477 557 K HA 0.442 4.763 4.320 0.001 0.000 0.255 557 K C 0.139 176.587 176.600 -0.252 0.000 0.952 557 K CA -0.728 55.459 56.287 -0.167 0.000 0.826 557 K CB 2.350 34.759 32.500 -0.152 0.000 1.331 557 K HN -0.143 nan 8.250 nan 0.000 0.437 558 R N 1.088 121.293 120.500 -0.492 0.000 2.828 558 R HA 0.538 4.878 4.340 0.001 0.000 0.264 558 R C 0.011 175.821 176.300 -0.816 0.000 1.022 558 R CA -0.875 54.862 56.100 -0.605 0.000 1.021 558 R CB 0.836 30.753 30.300 -0.638 0.000 1.163 558 R HN 0.663 nan 8.270 nan 0.000 0.494 562 V N 0.883 120.647 119.914 -0.250 0.000 3.040 562 V HA 1.136 5.256 4.120 0.001 0.000 0.312 562 V C 0.170 175.939 176.094 -0.542 0.000 1.115 562 V CA 0.336 62.267 62.300 -0.613 0.000 0.998 562 V CB 1.477 32.760 31.823 -0.899 0.000 1.042 562 V HN 1.150 nan 8.190 nan 0.000 0.433 563 G N 1.465 109.832 108.800 -0.722 0.000 2.318 563 G HA2 0.287 4.247 3.960 0.001 0.000 0.367 563 G HA3 0.287 4.247 3.960 0.001 0.000 0.367 563 G C -0.514 174.437 174.900 0.084 0.000 1.260 563 G CA -0.216 44.792 45.100 -0.153 0.000 1.055 563 G HN 1.424 nan 8.290 nan 0.000 0.484 564 T N 2.602 117.279 114.554 0.205 0.000 2.792 564 T HA 0.591 4.942 4.350 0.001 0.000 0.280 564 T C -1.450 173.477 174.700 0.378 0.000 0.990 564 T CA -0.681 61.610 62.100 0.318 0.000 0.960 564 T CB 2.320 71.392 68.868 0.340 0.000 0.939 564 T HN 0.278 nan 8.240 nan 0.000 0.439 565 P HA -0.188 nan 4.420 nan 0.000 0.217 565 P C 0.871 178.165 177.300 -0.010 0.000 1.162 565 P CA 1.569 64.653 63.100 -0.027 0.000 0.901 565 P CB -0.058 31.462 31.700 -0.301 0.000 0.793 566 Y N -3.117 117.326 120.300 0.239 0.000 2.497 566 Y HA -0.112 4.439 4.550 0.001 0.000 0.292 566 Y C 2.160 177.985 175.900 -0.125 0.000 1.137 566 Y CA 0.676 58.753 58.100 -0.038 0.000 1.285 566 Y CB -0.795 37.435 38.460 -0.383 0.000 0.991 566 Y HN 0.170 nan 8.280 nan 0.000 0.556 567 W N -1.358 120.110 121.300 0.280 0.000 3.127 567 W HA 0.273 4.933 4.660 0.001 0.000 0.344 567 W C -0.063 176.598 176.519 0.237 0.000 1.151 567 W CA -0.332 57.156 57.345 0.238 0.000 1.765 567 W CB 0.016 29.578 29.460 0.170 0.000 1.085 567 W HN -0.013 nan 8.180 nan 0.000 0.596 568 M N 0.897 120.686 119.600 0.315 0.000 2.228 568 M HA 0.254 4.735 4.480 0.001 0.000 0.351 568 M C 0.768 177.015 176.300 -0.088 0.000 1.233 568 M CA 0.060 55.416 55.300 0.094 0.000 1.129 568 M CB 0.835 33.424 32.600 -0.019 0.000 1.604 568 M HN -0.221 nan 8.290 nan 0.000 0.457 569 A N 5.105 127.750 122.820 -0.292 0.000 2.445 569 A HA 0.272 4.592 4.320 0.001 0.000 0.242 569 A C -1.841 175.308 177.584 -0.724 0.000 1.075 569 A CA -1.257 50.279 52.037 -0.836 0.000 0.777 569 A CB -0.344 18.339 19.000 -0.528 0.000 1.013 569 A HN 0.637 nan 8.150 nan 0.000 0.493 570 P HA -0.192 nan 4.420 nan 0.000 0.218 570 P C 1.250 178.333 177.300 -0.361 0.000 1.148 570 P CA 1.622 64.392 63.100 -0.550 0.000 0.822 570 P CB 0.162 31.517 31.700 -0.574 0.000 0.784 571 E N -0.467 119.519 120.200 -0.356 0.000 2.274 571 E HA -0.064 4.287 4.350 0.001 0.000 0.194 571 E C 1.755 178.244 176.600 -0.185 0.000 0.996 571 E CA 0.972 57.249 56.400 -0.204 0.000 0.840 571 E CB -1.172 28.450 29.700 -0.129 0.000 0.772 571 E HN 0.107 nan 8.360 nan 0.000 0.491 572 V N 1.923 121.628 119.914 -0.349 0.000 2.323 572 V HA -0.213 3.908 4.120 0.001 0.000 0.244 572 V C 2.580 178.572 176.094 -0.171 0.000 1.041 572 V CA 1.502 63.593 62.300 -0.349 0.000 1.025 572 V CB -0.478 31.045 31.823 -0.499 0.000 0.656 572 V HN 0.161 nan 8.190 nan 0.000 0.451 573 I N 0.492 120.947 120.570 -0.192 0.000 2.208 573 I HA -0.230 3.941 4.170 0.001 0.000 0.245 573 I C 2.192 178.248 176.117 -0.101 0.000 1.097 573 I CA 1.744 62.959 61.300 -0.141 0.000 1.363 573 I CB -0.398 37.509 38.000 -0.156 0.000 1.051 573 I HN 0.235 nan 8.210 nan 0.000 0.413 574 S N 0.290 115.929 115.700 -0.102 0.000 2.603 574 S HA 0.096 4.566 4.470 0.001 0.000 0.220 574 S C 0.678 175.259 174.600 -0.031 0.000 0.967 574 S CA -0.115 58.045 58.200 -0.067 0.000 0.920 574 S CB -0.105 63.051 63.200 -0.073 0.000 0.773 574 S HN 0.331 nan 8.310 nan 0.000 0.529 575 R N 1.219 121.714 120.500 -0.007 0.000 3.516 575 R HA -0.121 4.220 4.340 0.001 0.000 0.271 575 R C -0.635 175.691 176.300 0.044 0.000 1.098 575 R CA 0.324 56.448 56.100 0.039 0.000 0.732 575 R CB -2.555 27.752 30.300 0.011 0.000 1.152 575 R HN 0.283 nan 8.270 nan 0.000 0.455 576 S N 0.529 116.266 115.700 0.061 0.000 2.603 576 S HA 0.300 4.770 4.470 0.001 0.000 0.268 576 S C 0.937 175.590 174.600 0.088 0.000 1.317 576 S CA -0.691 57.541 58.200 0.053 0.000 1.012 576 S CB 0.857 64.078 63.200 0.034 0.000 0.926 576 S HN 0.216 nan 8.310 nan 0.000 0.539 577 L N 2.996 124.222 121.223 0.006 0.000 2.499 577 L HA 0.183 4.523 4.340 0.001 0.000 0.273 577 L C -0.358 176.522 176.870 0.017 0.000 1.195 577 L CA 0.142 54.940 54.840 -0.070 0.000 0.882 577 L CB -0.437 41.580 42.059 -0.070 0.000 1.133 577 L HN 0.725 nan 8.230 nan 0.000 0.483 578 Y N 2.129 122.400 120.300 -0.047 0.000 2.644 578 Y HA 0.887 5.438 4.550 0.001 0.000 0.338 578 Y C -0.470 175.400 175.900 -0.051 0.000 1.119 578 Y CA -0.926 57.142 58.100 -0.053 0.000 1.060 578 Y CB 1.329 39.750 38.460 -0.064 0.000 1.294 578 Y HN 0.524 nan 8.280 nan 0.000 0.472 579 A N 0.399 123.348 122.820 0.214 0.000 4.069 579 A HA 0.482 4.803 4.320 0.001 0.000 0.188 579 A C 1.045 178.669 177.584 0.066 0.000 0.718 579 A CA 0.036 52.124 52.037 0.085 0.000 0.753 579 A CB -0.179 18.814 19.000 -0.010 0.000 1.566 579 A HN 1.187 nan 8.150 nan 0.000 0.836 580 T N -1.223 113.259 114.554 -0.120 0.000 3.007 580 T HA -0.056 4.295 4.350 0.001 0.000 0.270 580 T C 0.948 175.491 174.700 -0.263 0.000 1.107 580 T CA 1.965 63.832 62.100 -0.388 0.000 1.118 580 T CB -0.481 67.853 68.868 -0.890 0.000 0.889 580 T HN 0.565 nan 8.240 nan 0.000 0.506 581 E N 1.871 122.020 120.200 -0.084 0.000 2.209 581 E HA -0.079 4.271 4.350 0.001 0.000 0.196 581 E C 2.437 179.061 176.600 0.040 0.000 0.993 581 E CA 1.156 57.555 56.400 -0.002 0.000 0.819 581 E CB -0.842 28.870 29.700 0.020 0.000 0.745 581 E HN 0.666 nan 8.360 nan 0.000 0.477 582 V N -0.478 119.435 119.914 -0.001 0.000 2.490 582 V HA -0.239 3.881 4.120 0.001 0.000 0.250 582 V C 1.413 177.560 176.094 0.088 0.000 1.061 582 V CA 2.020 64.302 62.300 -0.030 0.000 1.064 582 V CB -0.340 31.330 31.823 -0.255 0.000 0.670 582 V HN 0.004 nan 8.190 nan 0.000 0.461 583 D N 0.551 121.023 120.400 0.120 0.000 2.219 583 D HA -0.036 4.604 4.640 0.001 0.000 0.205 583 D C 2.115 178.509 176.300 0.157 0.000 0.970 583 D CA 1.227 55.332 54.000 0.175 0.000 0.851 583 D CB -0.050 40.934 40.800 0.306 0.000 0.943 583 D HN 0.443 nan 8.370 nan 0.000 0.488 584 I N 0.200 120.866 120.570 0.161 0.000 2.252 584 I HA -0.196 3.975 4.170 0.001 0.000 0.245 584 I C 2.376 178.541 176.117 0.080 0.000 1.102 584 I CA 0.588 61.943 61.300 0.091 0.000 1.385 584 I CB -1.241 36.801 38.000 0.069 0.000 1.064 584 I HN 0.257 nan 8.210 nan 0.000 0.414 585 W N 2.399 123.683 121.300 -0.027 0.000 2.317 585 W HA -0.270 4.391 4.660 0.001 0.000 0.318 585 W C 2.600 179.123 176.519 0.008 0.000 1.227 585 W CA 2.213 59.542 57.345 -0.028 0.000 1.269 585 W CB -0.469 28.972 29.460 -0.032 0.000 1.155 585 W HN 0.120 nan 8.180 nan 0.000 0.484 586 S N 1.294 117.196 115.700 0.336 0.000 2.374 586 S HA -0.265 4.205 4.470 0.001 0.000 0.227 586 S C 1.716 176.407 174.600 0.152 0.000 1.037 586 S CA 1.698 60.076 58.200 0.297 0.000 1.024 586 S CB -1.033 62.327 63.200 0.267 0.000 0.861 586 S HN 0.284 nan 8.310 nan 0.000 0.456 587 L N 2.273 123.527 121.223 0.052 0.000 2.042 587 L HA -0.038 4.302 4.340 0.001 0.000 0.210 587 L C 2.293 179.117 176.870 -0.076 0.000 1.076 587 L CA 2.110 56.944 54.840 -0.011 0.000 0.749 587 L CB -1.443 40.591 42.059 -0.040 0.000 0.893 587 L HN 0.305 nan 8.230 nan 0.000 0.432 588 G N 0.020 108.708 108.800 -0.187 0.000 2.476 588 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 588 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 588 G C 1.534 176.257 174.900 -0.294 0.000 1.164 588 G CA 1.081 45.991 45.100 -0.317 0.000 0.768 588 G HN 0.395 nan 8.290 nan 0.000 0.560 589 I N 0.563 120.966 120.570 -0.278 0.000 2.286 589 I HA -0.116 4.055 4.170 0.001 0.000 0.248 589 I C 2.668 178.742 176.117 -0.073 0.000 1.115 589 I CA 1.084 62.247 61.300 -0.228 0.000 1.392 589 I CB -0.960 36.920 38.000 -0.200 0.000 1.065 589 I HN 0.256 nan 8.210 nan 0.000 0.418 590 M N 0.254 119.919 119.600 0.107 0.000 2.159 590 M HA -0.174 4.306 4.480 0.001 0.000 0.263 590 M C 2.277 178.583 176.300 0.011 0.000 1.063 590 M CA 1.500 56.881 55.300 0.136 0.000 1.110 590 M CB 0.032 32.698 32.600 0.110 0.000 1.374 590 M HN -0.003 nan 8.290 nan 0.000 0.411 591 V N 0.732 120.623 119.914 -0.039 0.000 2.332 591 V HA -0.315 3.806 4.120 0.001 0.000 0.248 591 V C 2.197 178.229 176.094 -0.103 0.000 1.055 591 V CA 1.887 64.152 62.300 -0.057 0.000 1.038 591 V CB -0.687 31.094 31.823 -0.069 0.000 0.651 591 V HN 0.505 nan 8.190 nan 0.000 0.450 592 I N -0.241 120.237 120.570 -0.152 0.000 2.179 592 I HA -0.258 3.913 4.170 0.001 0.000 0.242 592 I C 2.579 178.597 176.117 -0.166 0.000 1.088 592 I CA 1.661 62.850 61.300 -0.184 0.000 1.357 592 I CB -0.508 37.344 38.000 -0.247 0.000 1.051 592 I HN 0.399 nan 8.210 nan 0.000 0.409 593 E N 0.657 120.767 120.200 -0.150 0.000 2.065 593 E HA -0.296 4.055 4.350 0.001 0.000 0.201 593 E C 2.284 178.828 176.600 -0.094 0.000 1.016 593 E CA 1.717 58.041 56.400 -0.128 0.000 0.818 593 E CB -0.236 29.447 29.700 -0.028 0.000 0.749 593 E HN 0.503 nan 8.360 nan 0.000 0.453 594 M N 0.184 119.746 119.600 -0.063 0.000 2.159 594 M HA -0.150 4.330 4.480 0.001 0.000 0.263 594 M C 2.341 178.602 176.300 -0.065 0.000 1.063 594 M CA 1.085 56.354 55.300 -0.051 0.000 1.110 594 M CB -0.013 32.574 32.600 -0.021 0.000 1.374 594 M HN 0.019 nan 8.290 nan 0.000 0.411 595 V N -0.569 119.294 119.914 -0.085 0.000 2.500 595 V HA -0.147 3.974 4.120 0.001 0.000 0.243 595 V C 1.411 177.448 176.094 -0.095 0.000 1.039 595 V CA 1.529 63.773 62.300 -0.094 0.000 1.053 595 V CB -0.283 31.471 31.823 -0.115 0.000 0.695 595 V HN 0.317 nan 8.190 nan 0.000 0.463 596 D N -0.755 119.579 120.400 -0.109 0.000 2.338 596 D HA 0.221 4.862 4.640 0.001 0.000 0.208 596 D C 1.798 178.038 176.300 -0.100 0.000 0.997 596 D CA 1.301 55.238 54.000 -0.104 0.000 0.880 596 D CB 1.003 41.724 40.800 -0.131 0.000 0.980 596 D HN 0.444 nan 8.370 nan 0.000 0.509 597 G N 0.953 109.684 108.800 -0.115 0.000 2.213 597 G HA2 -0.199 3.761 3.960 0.001 0.000 0.226 597 G HA3 -0.199 3.761 3.960 0.001 0.000 0.226 597 G C 0.086 174.888 174.900 -0.164 0.000 0.992 597 G CA 0.302 45.336 45.100 -0.111 0.000 0.632 597 G HN 0.467 nan 8.290 nan 0.000 0.511 598 E N -0.334 119.716 120.200 -0.251 0.000 2.407 598 E HA 0.609 4.960 4.350 0.001 0.000 0.279 598 E C -3.336 172.924 176.600 -0.566 0.000 1.012 598 E CA -2.251 53.849 56.400 -0.501 0.000 0.800 598 E CB 2.198 31.631 29.700 -0.444 0.000 1.276 598 E HN 0.112 nan 8.360 nan 0.000 0.452 599 P HA 0.261 nan 4.420 nan 0.000 0.274 599 P C -2.513 174.485 177.300 -0.504 0.000 1.256 599 P CA -1.479 61.190 63.100 -0.719 0.000 0.795 599 P CB -0.630 30.427 31.700 -1.071 0.000 1.038 600 P HA -0.009 nan 4.420 nan 0.000 0.268 600 P C -0.562 176.587 177.300 -0.250 0.000 1.208 600 P CA 0.566 63.358 63.100 -0.513 0.000 0.777 600 P CB -0.312 30.913 31.700 -0.792 0.000 0.875 601 Y N -1.592 118.752 120.300 0.074 0.000 4.604 601 Y HA -0.219 4.331 4.550 0.001 0.000 0.230 601 Y C 1.184 177.235 175.900 0.252 0.000 1.066 601 Y CA -0.027 58.169 58.100 0.159 0.000 1.990 601 Y CB -3.319 35.253 38.460 0.187 0.000 1.619 601 Y HN 0.300 nan 8.280 nan 0.000 0.649 602 F N 0.083 120.016 119.950 -0.028 0.000 2.365 602 F HA -0.083 4.444 4.527 0.001 0.000 0.300 602 F C 2.024 177.756 175.800 -0.114 0.000 1.090 602 F CA 1.807 59.629 58.000 -0.296 0.000 1.408 602 F CB -0.109 38.670 39.000 -0.369 0.000 1.060 602 F HN 0.050 nan 8.300 nan 0.000 0.534 603 S N -0.717 115.039 115.700 0.094 0.000 2.562 603 S HA -0.025 4.446 4.470 0.001 0.000 0.221 603 S C 0.260 174.902 174.600 0.071 0.000 0.975 603 S CA 0.006 58.225 58.200 0.031 0.000 0.918 603 S CB -0.294 62.936 63.200 0.049 0.000 0.772 603 S HN 0.185 nan 8.310 nan 0.000 0.531 604 D N 1.967 122.467 120.400 0.166 0.000 2.312 604 D HA 0.226 4.866 4.640 0.001 0.000 0.248 604 D C 0.377 176.774 176.300 0.162 0.000 1.086 604 D CA -0.035 54.054 54.000 0.149 0.000 0.948 604 D CB 1.006 41.900 40.800 0.157 0.000 1.162 604 D HN 0.237 nan 8.370 nan 0.000 0.446 605 S N 0.896 116.645 115.700 0.082 0.000 2.563 605 S HA 0.065 4.536 4.470 0.001 0.000 0.284 605 S C -1.776 172.842 174.600 0.031 0.000 1.331 605 S CA -0.810 57.427 58.200 0.063 0.000 1.047 605 S CB 1.112 64.322 63.200 0.015 0.000 0.859 605 S HN 0.153 nan 8.310 nan 0.000 0.514 606 P HA -0.096 nan 4.420 nan 0.000 0.216 606 P C 1.544 178.715 177.300 -0.216 0.000 1.150 606 P CA 0.709 63.652 63.100 -0.263 0.000 0.843 606 P CB -0.135 31.483 31.700 -0.136 0.000 0.787 607 V N -0.268 119.581 119.914 -0.108 0.000 2.358 607 V HA -0.266 3.854 4.120 0.001 0.000 0.246 607 V C 2.518 178.549 176.094 -0.105 0.000 1.047 607 V CA 1.848 64.092 62.300 -0.095 0.000 1.035 607 V CB -1.336 30.452 31.823 -0.057 0.000 0.658 607 V HN 0.165 nan 8.190 nan 0.000 0.452 608 Q N -0.016 119.732 119.800 -0.086 0.000 2.124 608 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 608 Q C 2.413 178.323 176.000 -0.150 0.000 0.977 608 Q CA 1.761 57.507 55.803 -0.095 0.000 0.850 608 Q CB -0.454 28.251 28.738 -0.056 0.000 0.901 608 Q HN 0.670 nan 8.270 nan 0.000 0.429 609 A N 0.903 123.637 122.820 -0.143 0.000 1.902 609 A HA -0.192 4.128 4.320 0.001 0.000 0.217 609 A C 2.081 179.545 177.584 -0.200 0.000 1.181 609 A CA 1.446 53.386 52.037 -0.161 0.000 0.623 609 A CB -0.512 18.410 19.000 -0.130 0.000 0.818 609 A HN 0.296 nan 8.150 nan 0.000 0.443 610 M N -0.832 118.652 119.600 -0.193 0.000 2.159 610 M HA -0.167 4.313 4.480 0.001 0.000 0.263 610 M C 2.281 178.495 176.300 -0.145 0.000 1.063 610 M CA 2.043 57.252 55.300 -0.152 0.000 1.110 610 M CB -0.306 32.209 32.600 -0.141 0.000 1.374 610 M HN 0.521 nan 8.290 nan 0.000 0.411 611 K N 0.609 120.919 120.400 -0.150 0.000 2.057 611 K HA -0.150 4.171 4.320 0.001 0.000 0.206 611 K C 1.978 178.478 176.600 -0.166 0.000 1.050 611 K CA 1.340 57.545 56.287 -0.137 0.000 0.935 611 K CB 0.053 32.483 32.500 -0.116 0.000 0.715 611 K HN 0.267 nan 8.250 nan 0.000 0.439 612 R N 0.401 120.745 120.500 -0.260 0.000 2.075 612 R HA -0.067 4.273 4.340 0.001 0.000 0.232 612 R C 2.461 178.632 176.300 -0.214 0.000 1.126 612 R CA 1.342 57.231 56.100 -0.352 0.000 0.963 612 R CB -0.372 29.436 30.300 -0.819 0.000 0.858 612 R HN 0.205 nan 8.270 nan 0.000 0.435 613 L N 0.303 121.439 121.223 -0.145 0.000 2.083 613 L HA -0.152 4.188 4.340 0.001 0.000 0.209 613 L C 2.828 179.654 176.870 -0.073 0.000 1.083 613 L CA 1.248 56.106 54.840 0.031 0.000 0.752 613 L CB -0.376 41.723 42.059 0.066 0.000 0.899 613 L HN 0.173 nan 8.230 nan 0.000 0.433 614 R N 0.479 120.908 120.500 -0.117 0.000 2.081 614 R HA -0.196 4.145 4.340 0.001 0.000 0.235 614 R C 1.913 178.151 176.300 -0.104 0.000 1.131 614 R CA 2.088 58.108 56.100 -0.135 0.000 0.960 614 R CB -0.371 29.859 30.300 -0.117 0.000 0.856 614 R HN 0.508 nan 8.270 nan 0.000 0.436 615 D N -0.657 119.697 120.400 -0.078 0.000 2.277 615 D HA 0.123 4.764 4.640 0.001 0.000 0.209 615 D C 0.639 176.926 176.300 -0.022 0.000 0.970 615 D CA 0.444 54.413 54.000 -0.053 0.000 0.874 615 D CB 0.263 41.029 40.800 -0.056 0.000 0.982 615 D HN 0.265 nan 8.370 nan 0.000 0.504 616 S N 0.772 116.475 115.700 0.004 0.000 2.651 616 S HA 0.589 5.059 4.470 0.001 0.000 0.291 616 S C -2.417 172.240 174.600 0.094 0.000 1.141 616 S CA -1.060 57.171 58.200 0.051 0.000 1.027 616 S CB 1.815 65.064 63.200 0.081 0.000 1.043 616 S HN 0.199 nan 8.310 nan 0.000 0.530 617 P HA 0.187 nan 4.420 nan 0.000 0.269 617 P C -2.535 174.870 177.300 0.176 0.000 1.217 617 P CA -0.824 62.343 63.100 0.113 0.000 0.783 617 P CB -0.596 31.150 31.700 0.076 0.000 0.898 618 P HA 0.106 nan 4.420 nan 0.000 0.267 618 P C -2.183 175.162 177.300 0.074 0.000 1.200 618 P CA -0.756 62.474 63.100 0.217 0.000 0.772 618 P CB -0.939 30.810 31.700 0.081 0.000 0.855 619 P HA 0.202 nan 4.420 nan 0.000 0.274 619 P C -0.689 176.519 177.300 -0.153 0.000 1.231 619 P CA -0.040 63.004 63.100 -0.093 0.000 0.790 619 P CB 1.062 32.629 31.700 -0.223 0.000 0.951 620 K N 1.196 121.512 120.400 -0.139 0.000 2.221 620 K HA 0.462 4.783 4.320 0.001 0.000 0.243 620 K C 0.085 176.597 176.600 -0.146 0.000 0.968 620 K CA -1.108 55.104 56.287 -0.126 0.000 0.846 620 K CB 1.177 33.632 32.500 -0.076 0.000 1.141 620 K HN 0.385 nan 8.250 nan 0.000 0.434 621 L N 2.690 123.833 121.223 -0.132 0.000 2.490 621 L HA -0.021 4.320 4.340 0.001 0.000 0.274 621 L C 1.468 178.286 176.870 -0.085 0.000 1.201 621 L CA 0.381 55.147 54.840 -0.123 0.000 0.869 621 L CB 0.273 42.263 42.059 -0.114 0.000 1.123 621 L HN 0.597 nan 8.230 nan 0.000 0.484 622 K N 1.529 121.880 120.400 -0.082 0.000 2.062 622 K HA -0.026 4.295 4.320 0.001 0.000 0.205 622 K C 0.571 177.182 176.600 0.019 0.000 1.051 622 K CA 0.970 57.233 56.287 -0.039 0.000 0.941 622 K CB 0.053 32.525 32.500 -0.047 0.000 0.719 622 K HN 0.546 nan 8.250 nan 0.000 0.440 623 N N 1.709 120.408 118.700 -0.002 0.000 3.052 623 N HA 0.021 4.762 4.740 0.001 0.000 0.302 623 N C 0.463 175.919 175.510 -0.089 0.000 1.332 623 N CA 0.063 53.127 53.050 0.023 0.000 1.129 623 N CB 0.770 39.227 38.487 -0.050 0.000 1.436 623 N HN 0.149 nan 8.380 nan 0.000 0.536 624 S N 0.252 115.956 115.700 0.006 0.000 2.419 624 S HA -0.198 4.272 4.470 0.001 0.000 0.233 624 S C 1.758 176.329 174.600 -0.049 0.000 1.016 624 S CA 0.786 58.964 58.200 -0.037 0.000 0.974 624 S CB -0.531 62.665 63.200 -0.007 0.000 0.786 624 S HN 0.614 nan 8.310 nan 0.000 0.492 625 H N 1.289 120.337 119.070 -0.036 0.000 2.457 625 H HA 0.188 4.744 4.556 0.001 0.000 0.294 625 H C 1.460 176.773 175.328 -0.025 0.000 1.064 625 H CA 1.065 57.096 56.048 -0.027 0.000 1.330 625 H CB -0.373 29.375 29.762 -0.022 0.000 1.395 625 H HN 0.204 nan 8.280 nan 0.000 0.541 626 K N 1.109 121.032 120.400 -0.795 0.000 2.288 626 K HA 0.084 4.404 4.320 0.001 0.000 0.201 626 K C 0.418 176.882 176.600 -0.227 0.000 1.048 626 K CA 0.128 56.104 56.287 -0.518 0.000 0.956 626 K CB -0.001 32.203 32.500 -0.493 0.000 0.746 626 K HN 0.158 nan 8.250 nan 0.000 0.461 627 V N 2.073 121.878 119.914 -0.183 0.000 2.472 627 V HA 0.096 4.217 4.120 0.001 0.000 0.290 627 V C 0.000 176.048 176.094 -0.077 0.000 1.037 627 V CA -0.711 61.514 62.300 -0.125 0.000 0.908 627 V CB 1.674 33.410 31.823 -0.144 0.000 0.985 627 V HN 0.350 nan 8.190 nan 0.000 0.454 628 S N 6.400 122.072 115.700 -0.048 0.000 2.573 628 S HA 0.213 4.683 4.470 0.001 0.000 0.277 628 S C -1.692 172.900 174.600 -0.014 0.000 1.346 628 S CA -0.557 57.636 58.200 -0.011 0.000 1.034 628 S CB 0.719 63.939 63.200 0.033 0.000 0.879 628 S HN 0.636 nan 8.310 nan 0.000 0.528 629 P HA -0.143 nan 4.420 nan 0.000 0.216 629 P C 1.670 178.995 177.300 0.041 0.000 1.154 629 P CA 0.777 63.887 63.100 0.017 0.000 0.865 629 P CB -0.102 31.613 31.700 0.025 0.000 0.789 630 V N -0.636 119.324 119.914 0.075 0.000 2.343 630 V HA -0.193 3.928 4.120 0.001 0.000 0.247 630 V C 2.164 178.315 176.094 0.096 0.000 1.051 630 V CA 1.637 64.034 62.300 0.161 0.000 1.036 630 V CB -1.089 30.861 31.823 0.211 0.000 0.654 630 V HN -0.023 nan 8.190 nan 0.000 0.451 631 L N 0.820 121.979 121.223 -0.106 0.000 2.093 631 L HA -0.090 4.251 4.340 0.001 0.000 0.208 631 L C 2.745 179.463 176.870 -0.253 0.000 1.085 631 L CA 2.557 57.094 54.840 -0.505 0.000 0.755 631 L CB -1.130 40.554 42.059 -0.625 0.000 0.904 631 L HN 0.331 nan 8.230 nan 0.000 0.435 632 R N -0.416 120.008 120.500 -0.127 0.000 2.091 632 R HA -0.219 4.121 4.340 0.001 0.000 0.238 632 R C 2.092 178.360 176.300 -0.054 0.000 1.136 632 R CA 1.972 58.019 56.100 -0.090 0.000 0.959 632 R CB -1.295 28.973 30.300 -0.053 0.000 0.856 632 R HN 0.776 nan 8.270 nan 0.000 0.437 633 D N -1.339 119.073 120.400 0.019 0.000 2.097 633 D HA -0.115 4.526 4.640 0.001 0.000 0.197 633 D C 1.778 178.096 176.300 0.030 0.000 0.984 633 D CA 1.569 55.622 54.000 0.089 0.000 0.826 633 D CB -0.315 40.620 40.800 0.226 0.000 0.973 633 D HN 0.396 nan 8.370 nan 0.000 0.460 634 F N 0.554 120.314 119.950 -0.316 0.000 2.065 634 F HA -0.178 4.349 4.527 0.001 0.000 0.298 634 F C 1.948 177.521 175.800 -0.379 0.000 1.112 634 F CA 1.233 58.845 58.000 -0.647 0.000 1.212 634 F CB -0.588 37.968 39.000 -0.741 0.000 0.975 634 F HN 0.092 nan 8.300 nan 0.000 0.476 635 L N 0.802 121.891 121.223 -0.224 0.000 2.046 635 L HA -0.185 4.155 4.340 0.001 0.000 0.208 635 L C 2.114 178.823 176.870 -0.270 0.000 1.077 635 L CA 1.960 56.631 54.840 -0.282 0.000 0.747 635 L CB -1.027 40.905 42.059 -0.213 0.000 0.896 635 L HN 0.243 nan 8.230 nan 0.000 0.432 636 E N -1.086 119.004 120.200 -0.183 0.000 2.338 636 E HA -0.158 4.192 4.350 0.001 0.000 0.197 636 E C 1.896 178.425 176.600 -0.118 0.000 1.007 636 E CA 0.223 56.544 56.400 -0.132 0.000 0.849 636 E CB 0.031 29.688 29.700 -0.071 0.000 0.774 636 E HN 0.336 nan 8.360 nan 0.000 0.506 637 R N -0.269 120.136 120.500 -0.157 0.000 2.193 637 R HA 0.067 4.407 4.340 0.001 0.000 0.213 637 R C 1.833 178.034 176.300 -0.165 0.000 1.055 637 R CA 0.777 56.796 56.100 -0.134 0.000 0.995 637 R CB -0.036 30.181 30.300 -0.139 0.000 0.893 637 R HN 0.324 nan 8.270 nan 0.000 0.459 638 M N -0.407 119.041 119.600 -0.253 0.000 2.412 638 M HA 0.104 4.584 4.480 0.001 0.000 0.263 638 M C 0.786 176.954 176.300 -0.220 0.000 1.122 638 M CA 0.756 55.909 55.300 -0.245 0.000 1.179 638 M CB 0.154 32.540 32.600 -0.355 0.000 1.335 638 M HN -0.139 nan 8.290 nan 0.000 0.465 639 L N 2.336 123.354 121.223 -0.342 0.000 2.423 639 L HA 0.235 4.575 4.340 0.001 0.000 0.249 639 L C -1.005 175.792 176.870 -0.122 0.000 1.276 639 L CA -0.541 53.973 54.840 -0.544 0.000 1.199 639 L CB -0.376 41.278 42.059 -0.676 0.000 1.407 639 L HN -0.022 nan 8.230 nan 0.000 0.410 640 V N 1.517 121.525 119.914 0.156 0.000 2.444 640 V HA 0.289 4.409 4.120 0.001 0.000 0.294 640 V C 1.055 177.354 176.094 0.342 0.000 1.022 640 V CA -0.618 61.801 62.300 0.200 0.000 0.850 640 V CB 1.901 33.782 31.823 0.098 0.000 0.992 640 V HN 0.565 nan 8.190 nan 0.000 0.426 641 R N 1.271 121.926 120.500 0.258 0.000 2.073 641 R HA -0.068 4.272 4.340 0.001 0.000 0.234 641 R C 0.815 177.139 176.300 0.040 0.000 1.134 641 R CA 1.056 57.227 56.100 0.118 0.000 0.952 641 R CB 0.062 30.392 30.300 0.050 0.000 0.850 641 R HN 0.756 nan 8.270 nan 0.000 0.433 642 D N 1.034 121.464 120.400 0.050 0.000 2.346 642 D HA 0.017 4.657 4.640 0.001 0.000 0.260 642 D C -1.845 174.476 176.300 0.034 0.000 1.252 642 D CA -1.998 52.018 54.000 0.026 0.000 0.895 642 D CB 1.388 42.204 40.800 0.027 0.000 1.097 642 D HN -0.075 nan 8.370 nan 0.000 0.489 643 P HA -0.104 nan 4.420 nan 0.000 0.222 643 P C 0.903 178.219 177.300 0.028 0.000 1.147 643 P CA 0.934 64.049 63.100 0.026 0.000 0.790 643 P CB 0.409 32.116 31.700 0.012 0.000 0.780 644 Q N -0.757 119.056 119.800 0.022 0.000 2.245 644 Q HA -0.086 4.254 4.340 0.001 0.000 0.201 644 Q C 2.115 178.129 176.000 0.024 0.000 0.955 644 Q CA 1.153 56.968 55.803 0.020 0.000 0.870 644 Q CB -0.827 27.919 28.738 0.015 0.000 0.945 644 Q HN 0.211 nan 8.270 nan 0.000 0.461 645 E N -0.047 120.170 120.200 0.029 0.000 2.299 645 E HA 0.037 4.387 4.350 0.001 0.000 0.193 645 E C 0.559 177.180 176.600 0.034 0.000 0.998 645 E CA -0.060 56.358 56.400 0.031 0.000 0.851 645 E CB -0.021 29.698 29.700 0.032 0.000 0.795 645 E HN 0.308 nan 8.360 nan 0.000 0.492 646 R N 0.599 121.125 120.500 0.043 0.000 2.679 646 R HA 0.285 4.625 4.340 0.001 0.000 0.268 646 R C 0.161 176.476 176.300 0.026 0.000 1.044 646 R CA 0.329 56.456 56.100 0.044 0.000 1.105 646 R CB 0.350 30.696 30.300 0.077 0.000 0.989 646 R HN 0.295 nan 8.270 nan 0.000 0.447 647 A N 2.600 125.421 122.820 0.002 0.000 2.425 647 A HA 0.171 4.491 4.320 0.001 0.000 0.242 647 A C 0.259 177.855 177.584 0.020 0.000 1.077 647 A CA 0.053 52.091 52.037 0.002 0.000 0.781 647 A CB 0.244 19.220 19.000 -0.041 0.000 1.020 647 A HN 0.855 nan 8.150 nan 0.000 0.494 648 T N -1.168 113.410 114.554 0.041 0.000 2.847 648 T HA 0.529 4.880 4.350 0.001 0.000 0.279 648 T C 1.329 176.074 174.700 0.075 0.000 0.984 648 T CA -0.071 62.071 62.100 0.070 0.000 0.988 648 T CB 1.180 70.092 68.868 0.074 0.000 1.040 648 T HN 1.220 nan 8.240 nan 0.000 0.528 649 A N 0.307 123.199 122.820 0.121 0.000 1.908 649 A HA -0.113 4.208 4.320 0.001 0.000 0.218 649 A C 2.374 180.001 177.584 0.071 0.000 1.181 649 A CA 1.956 54.035 52.037 0.071 0.000 0.627 649 A CB -1.231 17.777 19.000 0.014 0.000 0.818 649 A HN 0.842 nan 8.150 nan 0.000 0.445 650 Q N 0.011 119.859 119.800 0.081 0.000 2.124 650 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 650 Q C 1.935 177.990 176.000 0.091 0.000 0.977 650 Q CA 2.156 58.007 55.803 0.080 0.000 0.850 650 Q CB -0.366 28.416 28.738 0.073 0.000 0.901 650 Q HN 0.774 nan 8.270 nan 0.000 0.429 651 E N -0.636 119.617 120.200 0.087 0.000 2.077 651 E HA -0.176 4.174 4.350 0.001 0.000 0.193 651 E C 1.839 178.532 176.600 0.154 0.000 0.989 651 E CA 1.120 57.581 56.400 0.103 0.000 0.800 651 E CB -0.111 29.639 29.700 0.083 0.000 0.746 651 E HN 0.443 nan 8.360 nan 0.000 0.452 652 L N 0.584 121.883 121.223 0.128 0.000 2.093 652 L HA -0.159 4.182 4.340 0.001 0.000 0.208 652 L C 2.562 179.630 176.870 0.330 0.000 1.085 652 L CA 0.598 55.551 54.840 0.188 0.000 0.755 652 L CB -0.278 41.769 42.059 -0.020 0.000 0.904 652 L HN 0.223 nan 8.230 nan 0.000 0.435 653 L N -0.295 121.053 121.223 0.208 0.000 2.127 653 L HA -0.235 4.105 4.340 0.001 0.000 0.211 653 L C 1.524 178.494 176.870 0.167 0.000 1.089 653 L CA 0.994 55.940 54.840 0.177 0.000 0.757 653 L CB -0.450 41.678 42.059 0.115 0.000 0.899 653 L HN 0.329 nan 8.230 nan 0.000 0.434 654 D N -2.428 118.075 120.400 0.171 0.000 2.340 654 D HA -0.028 4.612 4.640 0.001 0.000 0.220 654 D C 0.772 177.168 176.300 0.160 0.000 1.039 654 D CA 0.296 54.375 54.000 0.132 0.000 0.866 654 D CB -0.088 40.770 40.800 0.097 0.000 0.913 654 D HN 0.247 nan 8.370 nan 0.000 0.523 655 H N 1.722 120.892 119.070 0.167 0.000 2.652 655 H HA 0.043 4.600 4.556 0.001 0.000 0.349 655 H C -1.436 173.973 175.328 0.136 0.000 1.099 655 H CA -1.231 54.941 56.048 0.207 0.000 1.417 655 H CB 1.894 31.910 29.762 0.423 0.000 1.457 655 H HN -0.170 nan 8.280 nan 0.000 0.568 656 P HA -0.180 nan 4.420 nan 0.000 0.221 656 P C 1.521 178.897 177.300 0.128 0.000 1.145 656 P CA 0.702 63.803 63.100 0.001 0.000 0.795 656 P CB -0.188 31.463 31.700 -0.081 0.000 0.775 657 F N 1.360 121.445 119.950 0.225 0.000 2.126 657 F HA -0.159 4.368 4.527 0.001 0.000 0.299 657 F C 1.851 177.530 175.800 -0.202 0.000 1.096 657 F CA 1.367 59.322 58.000 -0.076 0.000 1.255 657 F CB -1.017 37.709 39.000 -0.456 0.000 0.997 657 F HN -0.254 nan 8.300 nan 0.000 0.479 658 L N 0.211 121.247 121.223 -0.313 0.000 2.633 658 L HA -0.138 4.203 4.340 0.001 0.000 0.235 658 L C 1.985 178.690 176.870 -0.275 0.000 1.163 658 L CA 0.203 54.812 54.840 -0.385 0.000 0.859 658 L CB -0.715 41.265 42.059 -0.132 0.000 0.973 658 L HN 0.249 nan 8.230 nan 0.000 0.451 659 L N -0.661 120.435 121.223 -0.211 0.000 2.456 659 L HA -0.173 4.167 4.340 0.001 0.000 0.224 659 L C 2.002 178.748 176.870 -0.208 0.000 1.148 659 L CA 0.917 55.663 54.840 -0.156 0.000 0.825 659 L CB -0.323 41.680 42.059 -0.093 0.000 0.937 659 L HN 0.393 nan 8.230 nan 0.000 0.450 660 Q N -0.987 118.599 119.800 -0.356 0.000 2.360 660 Q HA 0.075 4.415 4.340 0.001 0.000 0.202 660 Q C 0.317 176.120 176.000 -0.329 0.000 0.915 660 Q CA -0.144 55.449 55.803 -0.350 0.000 0.943 660 Q CB 0.371 28.832 28.738 -0.463 0.000 1.064 660 Q HN 0.307 nan 8.270 nan 0.000 0.511 661 T N 1.054 115.419 114.554 -0.315 0.000 2.934 661 T HA 0.186 4.536 4.350 0.001 0.000 0.306 661 T C 0.453 175.068 174.700 -0.142 0.000 1.042 661 T CA 0.286 62.253 62.100 -0.221 0.000 1.145 661 T CB 0.815 69.582 68.868 -0.168 0.000 0.982 661 T HN 0.324 nan 8.240 nan 0.000 0.544 662 G N 1.726 110.460 108.800 -0.110 0.000 2.705 662 G HA2 0.645 4.605 3.960 0.001 0.000 0.299 662 G HA3 0.645 4.605 3.960 0.001 0.000 0.299 662 G C -0.415 174.452 174.900 -0.055 0.000 1.315 662 G CA -1.043 44.013 45.100 -0.074 0.000 1.045 662 G HN 0.688 nan 8.290 nan 0.000 0.517 663 L N 0.392 121.589 121.223 -0.042 0.000 2.464 663 L HA 0.193 4.533 4.340 0.001 0.000 0.264 663 L C -1.185 175.669 176.870 -0.027 0.000 1.199 663 L CA -1.364 53.457 54.840 -0.032 0.000 0.818 663 L CB 1.422 43.465 42.059 -0.027 0.000 1.102 663 L HN 0.336 nan 8.230 nan 0.000 0.473 664 P HA -0.175 nan 4.420 nan 0.000 0.216 664 P C 1.393 178.684 177.300 -0.015 0.000 1.150 664 P CA 1.606 64.696 63.100 -0.018 0.000 0.843 664 P CB 0.125 31.815 31.700 -0.016 0.000 0.787 665 E N -0.207 119.984 120.200 -0.016 0.000 2.219 665 E HA -0.302 4.048 4.350 0.001 0.000 0.198 665 E C 1.945 178.538 176.600 -0.012 0.000 0.998 665 E CA 1.729 58.120 56.400 -0.014 0.000 0.818 665 E CB -2.167 27.524 29.700 -0.015 0.000 0.741 665 E HN 0.564 nan 8.360 nan 0.000 0.477 666 C N -0.813 118.479 119.300 -0.015 0.000 2.437 666 C HA 0.259 4.720 4.460 0.001 0.000 0.283 666 C C 2.410 177.398 174.990 -0.003 0.000 1.424 666 C CA 0.749 59.759 59.018 -0.012 0.000 1.782 666 C CB -0.992 26.736 27.740 -0.021 0.000 1.833 666 C HN 0.559 nan 8.230 nan 0.000 0.532 667 L N 0.163 121.385 121.223 -0.002 0.000 2.513 667 L HA 0.106 4.447 4.340 0.001 0.000 0.222 667 L C 2.686 179.564 176.870 0.014 0.000 1.096 667 L CA 0.180 55.025 54.840 0.009 0.000 0.857 667 L CB -0.221 41.841 42.059 0.005 0.000 1.026 667 L HN 0.171 nan 8.230 nan 0.000 0.469 668 V N 1.164 121.081 119.914 0.004 0.000 2.295 668 V HA -0.159 3.962 4.120 0.001 0.000 0.246 668 V C -0.207 175.890 176.094 0.006 0.000 1.049 668 V CA 2.071 64.372 62.300 0.001 0.000 1.024 668 V 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-0.030 0.000 0.847 672 Q CB -0.348 28.370 28.738 -0.034 0.000 0.903 672 Q HN 0.532 nan 8.270 nan 0.000 0.433 673 L N -1.011 120.126 121.223 -0.144 0.000 2.141 673 L HA -0.117 4.224 4.340 0.001 0.000 0.209 673 L C 0.689 177.226 176.870 -0.555 0.000 1.094 673 L CA 0.887 55.494 54.840 -0.389 0.000 0.763 673 L CB -0.142 41.576 42.059 -0.569 0.000 0.908 673 L HN 0.125 nan 8.230 nan 0.000 0.437 674 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 674 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 674 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 674 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 674 Y HN 0.000 nan 8.280 nan 0.000 0.758