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 3mj1_1_A DATA FIRST_RESID 355 DATA SEQUENCE GSVIDPSELT FVQEIGSGXX GLVHLGYWLN KDKVAIKTIX XXXXXXXXXX DATA SEQUENCE EEAEVMMKLS HPKLVQLYGV CLEQAPICLV FEFMEHGCLS DYLRTQRGLF DATA SEQUENCE AAETLLGMCL DVCEGMAYLE EASVIHRDLA ARNCLVGENQ VIKVSDFXXX DATA SEQUENCE XXXXXXXXXX XXXXXXPVKW ASPEVFSFSR YSSKSDVWSF GVLMWEVFSE DATA SEQUENCE GKIPYEXRSN SEVVEDISTG FRLYKPRLAS THVYQIMNHC WKERPEDRPA DATA SEQUENCE FSRLLRQLAA I 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 355 G HA2 0.000 nan 3.960 nan 0.000 0.244 355 G HA3 0.000 4.014 3.960 0.090 0.000 0.244 355 G C 0.000 174.926 174.900 0.043 0.000 0.946 355 G CA 0.000 45.124 45.100 0.040 0.000 0.502 356 S N -0.546 115.169 115.700 0.026 0.000 2.548 356 S HA 0.358 4.883 4.470 0.090 0.000 0.215 356 S C 0.503 175.101 174.600 -0.004 0.000 0.976 356 S CA 0.525 58.730 58.200 0.009 0.000 0.908 356 S CB 0.229 63.428 63.200 -0.002 0.000 0.781 356 S HN 0.716 nan 8.310 nan 0.000 0.519 357 V N 2.809 122.731 119.914 0.013 0.000 2.370 357 V HA 0.469 4.644 4.120 0.090 0.000 0.279 357 V C -0.200 175.913 176.094 0.032 0.000 1.029 357 V CA -0.736 61.569 62.300 0.009 0.000 0.870 357 V CB 1.092 32.924 31.823 0.014 0.000 0.984 357 V HN 0.405 nan 8.190 nan 0.000 0.451 358 I N 3.673 124.248 120.570 0.008 0.000 2.336 358 I HA 0.291 4.515 4.170 0.090 0.000 0.292 358 I C 0.371 176.517 176.117 0.048 0.000 0.991 358 I CA -0.369 60.958 61.300 0.046 0.000 1.227 358 I CB 1.354 39.317 38.000 -0.062 0.000 1.366 358 I HN 0.596 nan 8.210 nan 0.000 0.466 359 D N 8.310 128.762 120.400 0.087 0.000 2.424 359 D HA 0.059 4.754 4.640 0.090 0.000 0.244 359 D C -1.685 174.662 176.300 0.078 0.000 1.134 359 D CA -1.288 52.756 54.000 0.073 0.000 0.881 359 D CB 1.897 42.743 40.800 0.076 0.000 1.191 359 D HN 0.238 nan 8.370 nan 0.000 0.445 360 P HA -0.144 nan 4.420 nan 0.000 0.218 360 P C 1.275 178.635 177.300 0.100 0.000 1.148 360 P CA 1.077 64.228 63.100 0.085 0.000 0.822 360 P CB 0.073 31.818 31.700 0.074 0.000 0.784 361 S N -0.827 114.924 115.700 0.084 0.000 2.515 361 S HA -0.088 4.436 4.470 0.090 0.000 0.231 361 S C 1.587 176.246 174.600 0.098 0.000 0.987 361 S CA 0.715 58.964 58.200 0.081 0.000 0.936 361 S CB -0.955 62.279 63.200 0.058 0.000 0.766 361 S HN 0.262 nan 8.310 nan 0.000 0.528 362 E N 0.432 120.710 120.200 0.130 0.000 2.481 362 E HA 0.232 4.637 4.350 0.090 0.000 0.195 362 E C -0.212 176.531 176.600 0.238 0.000 1.047 362 E CA 0.130 56.648 56.400 0.197 0.000 0.867 362 E CB 0.036 29.920 29.700 0.307 0.000 0.858 362 E HN 0.561 nan 8.360 nan 0.000 0.513 363 L N 0.461 121.767 121.223 0.139 0.000 2.346 363 L HA 0.379 4.773 4.340 0.090 0.000 0.274 363 L C -0.226 176.680 176.870 0.059 0.000 1.007 363 L CA -0.627 54.242 54.840 0.049 0.000 0.818 363 L CB 2.178 44.175 42.059 -0.104 0.000 1.284 363 L HN -0.217 nan 8.230 nan 0.000 0.424 364 T N 1.747 116.313 114.554 0.021 0.000 2.809 364 T HA 0.483 4.887 4.350 0.090 0.000 0.284 364 T C -0.585 174.101 174.700 -0.023 0.000 0.992 364 T CA -0.352 61.804 62.100 0.094 0.000 0.957 364 T CB 0.629 69.599 68.868 0.171 0.000 0.942 364 T HN 0.070 nan 8.240 nan 0.000 0.439 365 F N 2.742 122.692 119.950 -0.001 0.000 2.444 365 F HA 0.272 4.857 4.527 0.097 0.000 0.360 365 F C 1.300 177.111 175.800 0.018 0.000 1.106 365 F CA -0.415 57.553 58.000 -0.053 0.000 1.170 365 F CB 0.696 39.583 39.000 -0.190 0.000 1.113 365 F HN 0.351 nan 8.300 nan 0.000 0.521 366 V N 2.161 122.163 119.914 0.146 0.000 2.521 366 V HA 0.051 4.225 4.120 0.090 0.000 0.239 366 V C 0.050 176.242 176.094 0.162 0.000 1.053 366 V CA 0.798 63.173 62.300 0.124 0.000 1.073 366 V CB -0.104 31.722 31.823 0.005 0.000 0.746 366 V HN 0.799 nan 8.190 nan 0.000 0.476 367 Q N -0.675 119.248 119.800 0.204 0.000 2.545 367 Q HA 0.359 4.753 4.340 0.090 0.000 0.273 367 Q C -0.997 175.058 176.000 0.092 0.000 0.975 367 Q CA -0.617 55.293 55.803 0.178 0.000 0.876 367 Q CB 1.595 30.378 28.738 0.074 0.000 1.472 367 Q HN 0.293 nan 8.270 nan 0.000 0.389 368 E N 2.220 122.349 120.200 -0.118 0.000 2.376 368 E HA 0.135 4.539 4.350 0.090 0.000 0.266 368 E C 0.254 176.757 176.600 -0.162 0.000 1.009 368 E CA 0.135 56.275 56.400 -0.434 0.000 0.902 368 E CB 0.573 30.049 29.700 -0.372 0.000 0.972 368 E HN 0.647 nan 8.360 nan 0.000 0.439 369 I N 1.019 121.510 120.570 -0.131 0.000 4.154 369 I HA 0.527 4.751 4.170 0.090 0.000 0.334 369 I C 0.552 176.652 176.117 -0.027 0.000 1.371 369 I CA -0.223 61.061 61.300 -0.027 0.000 1.110 369 I CB 0.761 38.794 38.000 0.054 0.000 1.085 369 I HN 0.537 nan 8.210 nan 0.000 0.398 370 G N 0.493 109.256 108.800 -0.063 0.000 2.356 370 G HA2 0.300 4.314 3.960 0.090 0.000 0.300 370 G HA3 0.300 4.314 3.960 0.090 0.000 0.300 370 G C -1.560 173.311 174.900 -0.048 0.000 1.331 370 G CA -0.483 44.592 45.100 -0.043 0.000 0.905 370 G HN 0.053 nan 8.290 nan 0.000 0.587 371 S N -1.123 114.558 115.700 -0.032 0.000 2.536 371 S HA 0.849 5.373 4.470 0.090 0.000 0.298 371 S C 0.539 175.122 174.600 -0.028 0.000 1.083 371 S CA 0.035 58.220 58.200 -0.025 0.000 0.995 371 S CB 1.696 64.886 63.200 -0.015 0.000 1.058 371 S HN 1.413 nan 8.310 nan 0.000 0.488 376 L N 2.207 123.459 121.223 0.049 0.000 2.426 376 L HA 0.623 5.017 4.340 0.090 0.000 0.271 376 L C -0.128 176.797 176.870 0.092 0.000 1.169 376 L CA -0.081 54.794 54.840 0.059 0.000 0.836 376 L CB 1.647 43.774 42.059 0.114 0.000 1.112 376 L HN 0.107 nan 8.230 nan 0.000 0.465 377 V N 3.734 123.661 119.914 0.021 0.000 2.531 377 V HA 0.397 4.571 4.120 0.090 0.000 0.301 377 V C -0.880 175.199 176.094 -0.026 0.000 1.034 377 V CA -0.775 61.555 62.300 0.050 0.000 0.865 377 V CB 1.562 33.386 31.823 0.002 0.000 0.995 377 V HN 0.692 nan 8.190 nan 0.000 0.424 378 H N 2.832 121.947 119.070 0.075 0.000 2.524 378 H HA 0.624 5.233 4.556 0.088 0.000 0.353 378 H C -0.386 174.924 175.328 -0.031 0.000 1.136 378 H CA -0.649 55.433 56.048 0.057 0.000 1.193 378 H CB 1.860 31.712 29.762 0.150 0.000 1.558 378 H HN 0.630 nan 8.280 nan 0.000 0.515 379 L N 2.314 123.553 121.223 0.027 0.000 2.416 379 L HA 0.480 4.874 4.340 0.090 0.000 0.272 379 L C 0.391 177.115 176.870 -0.244 0.000 1.161 379 L CA 0.761 55.479 54.840 -0.203 0.000 0.845 379 L CB -0.026 41.849 42.059 -0.308 0.000 1.119 379 L HN 0.767 nan 8.230 nan 0.000 0.464 380 G N 3.144 111.698 108.800 -0.411 0.000 2.766 380 G HA2 0.500 4.514 3.960 0.090 0.000 0.288 380 G HA3 0.500 4.514 3.960 0.090 0.000 0.288 380 G C -2.037 172.542 174.900 -0.535 0.000 1.408 380 G CA -0.533 44.324 45.100 -0.405 0.000 0.852 380 G HN 0.477 nan 8.290 nan 0.000 0.487 381 Y N -1.051 119.192 120.300 -0.094 0.000 2.446 381 Y HA 0.535 5.138 4.550 0.088 0.000 0.345 381 Y C -0.908 175.049 175.900 0.094 0.000 0.984 381 Y CA -0.771 57.326 58.100 -0.006 0.000 1.058 381 Y CB 2.566 41.021 38.460 -0.008 0.000 1.220 381 Y HN 0.560 nan 8.280 nan 0.000 0.455 382 W N 5.621 126.975 121.300 0.089 0.000 2.376 382 W HA 0.415 5.111 4.660 0.060 0.000 0.312 382 W C -0.823 175.711 176.519 0.025 0.000 1.060 382 W CA -1.664 55.697 57.345 0.026 0.000 1.221 382 W CB 0.685 30.147 29.460 0.004 0.000 1.281 382 W HN 0.458 nan 8.180 nan 0.000 0.456 383 L N 7.197 128.500 121.223 0.133 0.000 3.678 383 L HA -0.403 3.991 4.340 0.090 0.000 0.425 383 L C 1.115 177.970 176.870 -0.027 0.000 1.240 383 L CA 1.391 56.204 54.840 -0.045 0.000 0.876 383 L CB -2.201 39.703 42.059 -0.257 0.000 1.766 383 L HN 0.825 nan 8.230 nan 0.000 0.917 384 N N -1.491 117.230 118.700 0.035 0.000 2.809 384 N HA -0.278 4.516 4.740 0.090 0.000 0.244 384 N C 1.533 176.953 175.510 -0.150 0.000 1.018 384 N CA 2.111 55.127 53.050 -0.055 0.000 0.917 384 N CB -0.284 38.155 38.487 -0.080 0.000 1.130 384 N HN 0.763 nan 8.380 nan 0.000 0.591 385 K N 0.030 120.407 120.400 -0.039 0.000 2.380 385 K HA 0.054 4.428 4.320 0.090 0.000 0.200 385 K C -0.709 175.960 176.600 0.114 0.000 1.201 385 K CA 0.241 56.504 56.287 -0.040 0.000 0.916 385 K CB 0.530 32.994 32.500 -0.061 0.000 1.187 385 K HN -0.030 nan 8.250 nan 0.000 0.498 386 D N 2.206 122.729 120.400 0.205 0.000 2.217 386 D HA 0.154 4.848 4.640 0.090 0.000 0.243 386 D C -0.909 175.572 176.300 0.301 0.000 1.054 386 D CA -0.248 53.897 54.000 0.241 0.000 0.838 386 D CB 1.832 42.733 40.800 0.169 0.000 1.162 386 D HN 0.006 nan 8.370 nan 0.000 0.472 387 K N 0.772 121.267 120.400 0.158 0.000 2.412 387 K HA 0.331 4.705 4.320 0.090 0.000 0.281 387 K C 0.055 176.653 176.600 -0.002 0.000 1.027 387 K CA -0.304 55.873 56.287 -0.184 0.000 0.989 387 K CB 0.866 33.165 32.500 -0.335 0.000 0.935 387 K HN 0.307 nan 8.250 nan 0.000 0.475 388 V N -1.418 118.417 119.914 -0.131 0.000 3.114 388 V HA 0.759 4.933 4.120 0.090 0.000 0.308 388 V C -0.904 175.183 176.094 -0.013 0.000 1.168 388 V CA -1.327 61.010 62.300 0.062 0.000 1.015 388 V CB 1.851 33.716 31.823 0.070 0.000 1.050 388 V HN 0.744 nan 8.190 nan 0.000 0.433 389 A N 3.466 126.382 122.820 0.160 0.000 2.260 389 A HA 0.860 5.234 4.320 0.090 0.000 0.314 389 A C -0.434 177.212 177.584 0.104 0.000 1.257 389 A CA -0.529 51.607 52.037 0.165 0.000 0.871 389 A CB 0.115 19.252 19.000 0.229 0.000 1.166 389 A HN 0.874 nan 8.150 nan 0.000 0.522 390 I N 2.375 122.967 120.570 0.036 0.000 2.330 390 I HA 0.273 4.497 4.170 0.090 0.000 0.289 390 I C 0.238 176.440 176.117 0.142 0.000 1.001 390 I CA -0.205 61.099 61.300 0.006 0.000 1.193 390 I CB 1.530 39.385 38.000 -0.242 0.000 1.345 390 I HN 0.592 nan 8.210 nan 0.000 0.461 391 K N 5.422 125.930 120.400 0.179 0.000 2.334 391 K HA 0.325 4.699 4.320 0.090 0.000 0.265 391 K C -0.258 176.433 176.600 0.152 0.000 1.039 391 K CA -0.434 55.960 56.287 0.178 0.000 0.920 391 K CB 0.880 33.519 32.500 0.231 0.000 1.160 391 K HN 0.679 nan 8.250 nan 0.000 0.451 392 T N 1.594 116.247 114.554 0.164 0.000 2.845 392 T HA 0.296 4.700 4.350 0.090 0.000 0.288 392 T C 0.768 175.518 174.700 0.084 0.000 0.980 392 T CA -0.940 61.238 62.100 0.130 0.000 1.071 392 T CB 0.929 69.888 68.868 0.151 0.000 0.941 392 T HN 0.574 nan 8.240 nan 0.000 0.487 406 E N 1.238 121.438 120.200 0.001 0.000 2.150 406 E HA -0.107 4.297 4.350 0.090 0.000 0.193 406 E C 1.905 178.509 176.600 0.006 0.000 0.985 406 E CA 1.079 57.481 56.400 0.005 0.000 0.814 406 E CB 0.114 29.812 29.700 -0.003 0.000 0.752 406 E HN 0.257 nan 8.360 nan 0.000 0.466 407 A N 1.131 123.947 122.820 -0.007 0.000 1.969 407 A HA -0.163 4.211 4.320 0.090 0.000 0.218 407 A C 1.894 179.475 177.584 -0.005 0.000 1.169 407 A CA 1.080 53.105 52.037 -0.021 0.000 0.635 407 A CB -0.254 18.720 19.000 -0.043 0.000 0.810 407 A HN 0.170 nan 8.150 nan 0.000 0.445 408 E N 0.146 120.349 120.200 0.005 0.000 2.051 408 E HA -0.128 4.276 4.350 0.090 0.000 0.192 408 E C 2.218 178.839 176.600 0.035 0.000 0.991 408 E CA 1.432 57.842 56.400 0.017 0.000 0.799 408 E CB -0.783 28.926 29.700 0.015 0.000 0.748 408 E HN 0.413 nan 8.360 nan 0.000 0.449 409 V N 1.580 121.517 119.914 0.039 0.000 2.295 409 V HA -0.267 3.907 4.120 0.090 0.000 0.246 409 V C 2.536 178.688 176.094 0.096 0.000 1.049 409 V CA 1.796 64.130 62.300 0.058 0.000 1.024 409 V CB -0.561 31.291 31.823 0.049 0.000 0.648 409 V HN 0.218 nan 8.190 nan 0.000 0.447 410 M N -1.152 118.509 119.600 0.102 0.000 2.108 410 M HA -0.232 4.303 4.480 0.090 0.000 0.261 410 M C 2.275 178.676 176.300 0.168 0.000 1.066 410 M CA 2.051 57.452 55.300 0.169 0.000 1.107 410 M CB -0.353 32.298 32.600 0.085 0.000 1.356 410 M HN 0.299 nan 8.290 nan 0.000 0.406 411 M N -0.638 119.014 119.600 0.088 0.000 2.229 411 M HA -0.177 4.357 4.480 0.090 0.000 0.264 411 M C 1.792 178.158 176.300 0.110 0.000 1.063 411 M CA 1.450 56.798 55.300 0.080 0.000 1.114 411 M CB -0.335 32.290 32.600 0.041 0.000 1.387 411 M HN 0.141 nan 8.290 nan 0.000 0.420 412 K N 0.607 121.073 120.400 0.109 0.000 2.283 412 K HA 0.016 4.390 4.320 0.090 0.000 0.202 412 K C 0.343 177.046 176.600 0.172 0.000 1.048 412 K CA 0.530 56.888 56.287 0.117 0.000 0.948 412 K CB -0.216 32.338 32.500 0.090 0.000 0.742 412 K HN 0.337 nan 8.250 nan 0.000 0.458 413 L N 2.016 123.361 121.223 0.204 0.000 2.404 413 L HA 0.067 4.461 4.340 0.090 0.000 0.277 413 L C 0.031 176.989 176.870 0.146 0.000 1.184 413 L CA -0.319 54.687 54.840 0.277 0.000 1.013 413 L CB 0.398 42.597 42.059 0.234 0.000 1.318 413 L HN -0.086 nan 8.230 nan 0.000 0.435 414 S N 2.941 118.685 115.700 0.074 0.000 2.498 414 S HA 0.417 4.941 4.470 0.090 0.000 0.324 414 S C -0.932 173.454 174.600 -0.357 0.000 1.071 414 S CA -0.441 57.720 58.200 -0.066 0.000 1.113 414 S CB 0.356 63.574 63.200 0.030 0.000 0.976 414 S HN 0.575 nan 8.310 nan 0.000 0.462 415 H N 5.101 123.877 119.070 -0.491 0.000 3.038 415 H HA 0.345 4.967 4.556 0.110 0.000 0.362 415 H C -2.497 172.680 175.328 -0.252 0.000 1.167 415 H CA -1.499 54.223 56.048 -0.544 0.000 1.197 415 H CB 2.522 31.709 29.762 -0.959 0.000 1.840 415 H HN 0.363 nan 8.280 nan 0.000 0.540 416 P HA -0.075 nan 4.420 nan 0.000 0.228 416 P C 0.458 177.724 177.300 -0.057 0.000 1.151 416 P CA 0.808 63.769 63.100 -0.231 0.000 0.770 416 P CB 0.437 31.970 31.700 -0.279 0.000 0.786 417 K N -0.511 119.968 120.400 0.132 0.000 2.455 417 K HA 0.320 4.694 4.320 0.090 0.000 0.206 417 K C 0.426 177.079 176.600 0.088 0.000 1.027 417 K CA -0.251 56.121 56.287 0.142 0.000 1.113 417 K CB 0.570 33.175 32.500 0.176 0.000 0.850 417 K HN 0.282 nan 8.250 nan 0.000 0.503 418 L N 1.091 122.355 121.223 0.069 0.000 2.341 418 L HA 0.375 4.769 4.340 0.090 0.000 0.278 418 L C -0.029 176.935 176.870 0.157 0.000 1.005 418 L CA -1.245 53.640 54.840 0.075 0.000 0.818 418 L CB 2.242 44.230 42.059 -0.118 0.000 1.259 418 L HN -0.309 nan 8.230 nan 0.000 0.418 419 V N 3.374 123.426 119.914 0.231 0.000 2.458 419 V HA -0.022 4.152 4.120 0.090 0.000 0.287 419 V C 0.372 176.591 176.094 0.209 0.000 1.009 419 V CA -0.275 62.108 62.300 0.138 0.000 1.091 419 V CB 0.317 32.153 31.823 0.022 0.000 0.960 419 V HN 0.645 nan 8.190 nan 0.000 0.476 420 Q N 3.450 123.289 119.800 0.065 0.000 2.286 420 Q HA 0.322 4.716 4.340 0.090 0.000 0.257 420 Q C -0.392 175.493 176.000 -0.192 0.000 0.941 420 Q CA -0.622 55.181 55.803 -0.000 0.000 0.912 420 Q CB 1.547 30.282 28.738 -0.005 0.000 1.192 420 Q HN 0.623 nan 8.270 nan 0.000 0.410 421 L N 3.517 124.665 121.223 -0.125 0.000 2.278 421 L HA 0.122 4.516 4.340 0.090 0.000 0.287 421 L C 0.009 176.716 176.870 -0.271 0.000 1.072 421 L CA 0.533 55.090 54.840 -0.472 0.000 0.819 421 L CB 0.143 41.945 42.059 -0.429 0.000 1.176 421 L HN 0.621 nan 8.230 nan 0.000 0.435 422 Y N 4.114 124.214 120.300 -0.334 0.000 2.448 422 Y HA 0.390 4.941 4.550 0.001 0.000 0.289 422 Y C 1.406 177.123 175.900 -0.304 0.000 1.114 422 Y CA -0.146 57.790 58.100 -0.274 0.000 1.235 422 Y CB 0.617 38.804 38.460 -0.455 0.000 1.045 422 Y HN 0.742 nan 8.280 nan 0.000 0.554 423 G N -0.557 108.098 108.800 -0.241 0.000 2.316 423 G HA2 0.359 4.373 3.960 0.090 0.000 0.296 423 G HA3 0.359 4.373 3.960 0.090 0.000 0.296 423 G C -2.255 172.490 174.900 -0.259 0.000 1.399 423 G CA -0.883 44.093 45.100 -0.206 0.000 0.833 423 G HN -0.236 nan 8.290 nan 0.000 0.565 424 V N -0.369 119.445 119.914 -0.166 0.000 2.495 424 V HA 0.505 4.679 4.120 0.090 0.000 0.298 424 V C -0.007 176.030 176.094 -0.094 0.000 1.031 424 V CA -0.736 61.480 62.300 -0.140 0.000 0.871 424 V CB 1.593 33.357 31.823 -0.097 0.000 0.988 424 V HN 1.056 nan 8.190 nan 0.000 0.432 425 C N 6.342 125.593 119.300 -0.081 0.000 2.227 425 C HA 0.449 4.963 4.460 0.090 0.000 0.333 425 C C 1.513 176.496 174.990 -0.012 0.000 1.145 425 C CA -0.330 58.667 59.018 -0.035 0.000 1.643 425 C CB -1.514 26.216 27.740 -0.017 0.000 2.185 425 C HN 0.952 nan 8.230 nan 0.000 0.497 426 L N 2.974 124.192 121.223 -0.008 0.000 2.162 426 L HA 0.114 4.508 4.340 0.090 0.000 0.205 426 L C 2.212 179.085 176.870 0.005 0.000 1.086 426 L CA 0.828 55.667 54.840 -0.003 0.000 0.778 426 L CB -0.397 41.660 42.059 -0.003 0.000 0.928 426 L HN 0.645 nan 8.230 nan 0.000 0.446 427 E N 1.338 121.545 120.200 0.011 0.000 2.545 427 E HA 0.037 4.441 4.350 0.090 0.000 0.271 427 E C -0.420 176.190 176.600 0.016 0.000 1.508 427 E CA 0.070 56.478 56.400 0.013 0.000 1.774 427 E CB 0.085 29.795 29.700 0.017 0.000 1.460 427 E HN 0.317 nan 8.360 nan 0.000 0.449 428 Q N -0.487 119.321 119.800 0.014 0.000 2.353 428 Q HA 0.557 4.951 4.340 0.090 0.000 0.275 428 Q C -1.944 174.058 176.000 0.002 0.000 1.029 428 Q CA -0.588 55.222 55.803 0.012 0.000 0.848 428 Q CB 2.127 30.886 28.738 0.036 0.000 1.390 428 Q HN 0.191 nan 8.270 nan 0.000 0.401 429 A N 3.621 126.435 122.820 -0.011 0.000 2.319 429 A HA 0.765 5.139 4.320 0.090 0.000 0.310 429 A C -2.371 175.197 177.584 -0.026 0.000 1.152 429 A CA -1.083 50.946 52.037 -0.013 0.000 0.783 429 A CB 0.468 19.459 19.000 -0.014 0.000 1.184 429 A HN 0.583 nan 8.150 nan 0.000 0.474 430 P HA 0.486 nan 4.420 nan 0.000 0.276 430 P C 0.088 177.396 177.300 0.014 0.000 1.244 430 P CA -0.487 62.614 63.100 0.001 0.000 0.801 430 P CB 0.556 32.260 31.700 0.007 0.000 1.006 431 I N -0.413 120.164 120.570 0.013 0.000 2.813 431 I HA 0.205 4.429 4.170 0.090 0.000 0.287 431 I C 0.121 176.255 176.117 0.029 0.000 1.196 431 I CA -0.551 60.759 61.300 0.016 0.000 1.421 431 I CB -0.284 37.717 38.000 0.002 0.000 1.365 431 I HN 0.347 nan 8.210 nan 0.000 0.591 432 C N 4.957 124.275 119.300 0.030 0.000 2.779 432 C HA 0.821 5.335 4.460 0.090 0.000 0.314 432 C C -0.235 174.732 174.990 -0.038 0.000 1.231 432 C CA -1.219 57.820 59.018 0.035 0.000 1.652 432 C CB 0.762 28.565 27.740 0.105 0.000 2.198 432 C HN 0.847 nan 8.230 nan 0.000 0.483 433 L N 1.471 122.666 121.223 -0.046 0.000 2.325 433 L HA 0.732 5.126 4.340 0.090 0.000 0.278 433 L C -0.524 176.174 176.870 -0.288 0.000 1.023 433 L CA -0.607 54.102 54.840 -0.219 0.000 0.811 433 L CB 1.558 43.488 42.059 -0.215 0.000 1.249 433 L HN 0.565 nan 8.230 nan 0.000 0.431 434 V N 2.981 122.598 119.914 -0.496 0.000 2.347 434 V HA 0.436 4.610 4.120 0.090 0.000 0.280 434 V C -0.409 175.330 176.094 -0.592 0.000 1.021 434 V CA -0.266 61.775 62.300 -0.432 0.000 0.847 434 V CB 1.028 32.544 31.823 -0.511 0.000 0.990 434 V HN 0.403 nan 8.190 nan 0.000 0.444 435 F N 1.476 121.266 119.950 -0.267 0.000 2.523 435 F HA 0.441 5.013 4.527 0.074 0.000 0.329 435 F C 0.716 176.258 175.800 -0.430 0.000 1.061 435 F CA -0.883 56.883 58.000 -0.391 0.000 0.967 435 F CB 1.280 40.130 39.000 -0.250 0.000 1.218 435 F HN 0.478 nan 8.300 nan 0.000 0.480 436 E N 1.611 121.531 120.200 -0.466 0.000 2.529 436 E HA -0.070 4.334 4.350 0.090 0.000 0.259 436 E C -1.211 175.442 176.600 0.088 0.000 0.966 436 E CA -0.125 56.167 56.400 -0.180 0.000 0.937 436 E CB 0.387 29.992 29.700 -0.158 0.000 0.923 436 E HN 0.429 nan 8.360 nan 0.000 0.468 437 F N 5.988 125.964 119.950 0.043 0.000 2.420 437 F HA 0.223 4.799 4.527 0.082 0.000 0.352 437 F C -0.440 175.348 175.800 -0.020 0.000 1.108 437 F CA -0.676 57.325 58.000 0.001 0.000 1.162 437 F CB 0.694 39.693 39.000 -0.001 0.000 1.118 437 F HN 0.373 nan 8.300 nan 0.000 0.510 438 M N 6.827 125.960 119.600 -0.777 0.000 2.044 438 M HA 0.160 4.694 4.480 0.090 0.000 0.333 438 M C 0.974 176.694 176.300 -0.967 0.000 1.004 438 M CA -0.270 54.649 55.300 -0.635 0.000 0.954 438 M CB 1.060 33.445 32.600 -0.359 0.000 1.468 438 M HN 0.745 nan 8.290 nan 0.000 0.414 439 E N 1.804 121.516 120.200 -0.813 0.000 2.204 439 E HA -0.172 4.232 4.350 0.090 0.000 0.194 439 E C 0.443 176.724 176.600 -0.532 0.000 0.989 439 E CA 1.323 57.298 56.400 -0.709 0.000 0.824 439 E CB 0.011 29.438 29.700 -0.454 0.000 0.756 439 E HN 0.619 nan 8.360 nan 0.000 0.477 440 H N 0.503 119.433 119.070 -0.233 0.000 2.549 440 H HA 0.279 4.889 4.556 0.090 0.000 0.279 440 H C 1.195 176.457 175.328 -0.111 0.000 1.018 440 H CA 0.498 56.463 56.048 -0.138 0.000 1.175 440 H CB 0.563 30.176 29.762 -0.249 0.000 1.485 440 H HN 0.353 nan 8.280 nan 0.000 0.543 441 G N 0.601 109.339 108.800 -0.102 0.000 2.562 441 G HA2 -0.312 3.702 3.960 0.090 0.000 0.250 441 G HA3 -0.312 3.702 3.960 0.090 0.000 0.250 441 G C 0.018 174.891 174.900 -0.045 0.000 1.269 441 G CA -0.215 44.844 45.100 -0.068 0.000 0.919 441 G HN 0.465 nan 8.290 nan 0.000 0.574 442 C N -0.008 119.291 119.300 -0.003 0.000 2.662 442 C HA 0.351 4.865 4.460 0.090 0.000 0.420 442 C C 2.289 177.313 174.990 0.056 0.000 1.314 442 C CA 0.462 59.483 59.018 0.004 0.000 1.963 442 C CB 0.405 28.151 27.740 0.010 0.000 2.686 442 C HN 0.865 nan 8.230 nan 0.000 0.609 443 L N 4.108 125.351 121.223 0.034 0.000 2.046 443 L HA -0.114 4.280 4.340 0.090 0.000 0.208 443 L C 2.627 179.567 176.870 0.118 0.000 1.077 443 L CA 2.631 57.514 54.840 0.072 0.000 0.747 443 L CB -0.872 41.200 42.059 0.023 0.000 0.896 443 L HN 0.891 nan 8.230 nan 0.000 0.432 444 S N -0.927 114.827 115.700 0.090 0.000 2.359 444 S HA -0.256 4.268 4.470 0.090 0.000 0.223 444 S C 1.759 176.429 174.600 0.115 0.000 1.039 444 S CA 1.466 59.730 58.200 0.106 0.000 1.042 444 S CB -1.109 62.150 63.200 0.098 0.000 0.915 444 S HN 0.545 nan 8.310 nan 0.000 0.439 445 D N 0.263 120.731 120.400 0.113 0.000 2.117 445 D HA -0.080 4.614 4.640 0.090 0.000 0.197 445 D C 1.713 178.102 176.300 0.148 0.000 0.987 445 D CA 1.356 55.424 54.000 0.114 0.000 0.829 445 D CB -0.543 40.319 40.800 0.102 0.000 0.961 445 D HN 0.593 nan 8.370 nan 0.000 0.460 446 Y N 1.252 121.588 120.300 0.060 0.000 2.242 446 Y HA -0.083 4.527 4.550 0.099 0.000 0.291 446 Y C 2.241 178.235 175.900 0.158 0.000 1.137 446 Y CA 0.994 59.146 58.100 0.086 0.000 1.181 446 Y CB -0.292 38.212 38.460 0.074 0.000 0.989 446 Y HN -0.113 nan 8.280 nan 0.000 0.527 447 L N -0.287 121.059 121.223 0.205 0.000 2.017 447 L HA -0.255 4.139 4.340 0.090 0.000 0.208 447 L C 2.549 179.501 176.870 0.138 0.000 1.073 447 L CA 1.728 56.668 54.840 0.167 0.000 0.745 447 L CB -0.475 41.607 42.059 0.038 0.000 0.894 447 L HN 0.122 nan 8.230 nan 0.000 0.432 448 R N -0.533 120.013 120.500 0.077 0.000 2.075 448 R HA -0.126 4.268 4.340 0.090 0.000 0.232 448 R C 2.396 178.695 176.300 -0.002 0.000 1.126 448 R CA 1.881 58.008 56.100 0.045 0.000 0.963 448 R CB -0.708 29.624 30.300 0.053 0.000 0.858 448 R HN 0.516 nan 8.270 nan 0.000 0.435 449 T N -2.018 112.516 114.554 -0.033 0.000 2.904 449 T HA -0.118 4.286 4.350 0.090 0.000 0.267 449 T C 1.784 176.376 174.700 -0.180 0.000 1.059 449 T CA 0.880 62.928 62.100 -0.086 0.000 1.137 449 T CB 0.061 68.887 68.868 -0.070 0.000 0.879 449 T HN 0.052 nan 8.240 nan 0.000 0.467 450 Q N 0.543 120.181 119.800 -0.269 0.000 2.280 450 Q HA 0.343 4.737 4.340 0.090 0.000 0.201 450 Q C 0.665 176.417 176.000 -0.414 0.000 0.890 450 Q CA -0.297 55.224 55.803 -0.471 0.000 0.947 450 Q CB -0.000 28.225 28.738 -0.854 0.000 1.081 450 Q HN 0.484 nan 8.270 nan 0.000 0.502 451 R N -0.798 119.628 120.500 -0.124 0.000 2.537 451 R HA 0.093 4.487 4.340 0.090 0.000 0.281 451 R C 0.501 176.738 176.300 -0.105 0.000 0.988 451 R CA 1.480 57.566 56.100 -0.023 0.000 1.077 451 R CB -0.187 30.118 30.300 0.007 0.000 0.932 451 R HN 0.431 nan 8.270 nan 0.000 0.409 452 G N 3.178 111.936 108.800 -0.071 0.000 2.213 452 G HA2 -0.251 3.764 3.960 0.090 0.000 0.236 452 G HA3 -0.251 3.764 3.960 0.090 0.000 0.236 452 G C 0.444 175.253 174.900 -0.152 0.000 0.991 452 G CA 0.191 45.239 45.100 -0.088 0.000 0.629 452 G HN 0.567 nan 8.290 nan 0.000 0.517 453 L N -0.066 120.963 121.223 -0.324 0.000 2.640 453 L HA 0.470 4.864 4.340 0.090 0.000 0.230 453 L C 0.434 177.073 176.870 -0.385 0.000 1.123 453 L CA -0.219 54.384 54.840 -0.395 0.000 0.900 453 L CB 0.184 41.927 42.059 -0.527 0.000 1.146 453 L HN 0.173 nan 8.230 nan 0.000 0.484 454 F N 0.848 120.755 119.950 -0.072 0.000 2.411 454 F HA 0.492 5.073 4.527 0.089 0.000 0.350 454 F C 0.874 176.647 175.800 -0.045 0.000 1.114 454 F CA -0.885 57.075 58.000 -0.065 0.000 1.135 454 F CB 0.891 39.837 39.000 -0.091 0.000 1.120 454 F HN -0.137 nan 8.300 nan 0.000 0.495 455 A N 2.357 125.279 122.820 0.170 0.000 2.322 455 A HA 0.588 4.962 4.320 0.090 0.000 0.269 455 A C 1.141 178.785 177.584 0.100 0.000 1.094 455 A CA 0.057 52.158 52.037 0.107 0.000 0.807 455 A CB 0.559 19.605 19.000 0.077 0.000 1.047 455 A HN 0.984 nan 8.150 nan 0.000 0.487 456 A N 1.126 124.011 122.820 0.107 0.000 1.948 456 A HA -0.168 4.206 4.320 0.090 0.000 0.220 456 A C 1.677 179.340 177.584 0.131 0.000 1.177 456 A CA 2.300 54.434 52.037 0.162 0.000 0.636 456 A CB -0.643 18.483 19.000 0.209 0.000 0.815 456 A HN 0.889 nan 8.150 nan 0.000 0.449 457 E N -0.607 119.653 120.200 0.101 0.000 2.110 457 E HA -0.095 4.309 4.350 0.090 0.000 0.193 457 E C 2.051 178.678 176.600 0.046 0.000 0.988 457 E CA 1.703 58.154 56.400 0.085 0.000 0.804 457 E CB -0.522 29.221 29.700 0.071 0.000 0.745 457 E HN 0.611 nan 8.360 nan 0.000 0.458 458 T N 0.762 115.335 114.554 0.033 0.000 2.777 458 T HA -0.043 4.361 4.350 0.090 0.000 0.266 458 T C 1.845 176.473 174.700 -0.120 0.000 1.040 458 T CA 0.769 62.877 62.100 0.014 0.000 1.141 458 T CB -0.193 68.746 68.868 0.118 0.000 0.868 458 T HN 0.064 nan 8.240 nan 0.000 0.444 459 L N 0.510 121.573 121.223 -0.267 0.000 2.046 459 L HA -0.041 4.353 4.340 0.090 0.000 0.208 459 L C 2.449 178.972 176.870 -0.577 0.000 1.077 459 L CA 0.694 55.157 54.840 -0.628 0.000 0.747 459 L CB -0.635 40.800 42.059 -1.040 0.000 0.896 459 L HN 0.207 nan 8.230 nan 0.000 0.432 460 L N 0.517 121.596 121.223 -0.239 0.000 2.012 460 L HA -0.104 4.290 4.340 0.090 0.000 0.210 460 L C 2.387 179.287 176.870 0.049 0.000 1.073 460 L CA 2.221 57.120 54.840 0.098 0.000 0.748 460 L CB -1.186 41.020 42.059 0.244 0.000 0.891 460 L HN 0.145 nan 8.230 nan 0.000 0.431 461 G N -0.728 108.080 108.800 0.013 0.000 2.442 461 G HA2 -0.313 3.701 3.960 0.090 0.000 0.219 461 G HA3 -0.313 3.701 3.960 0.090 0.000 0.219 461 G C 1.548 176.453 174.900 0.009 0.000 1.141 461 G CA 1.194 46.309 45.100 0.025 0.000 0.763 461 G HN 0.451 nan 8.290 nan 0.000 0.554 462 M N -0.127 119.439 119.600 -0.056 0.000 2.117 462 M HA -0.072 4.462 4.480 0.090 0.000 0.262 462 M C 2.709 179.017 176.300 0.013 0.000 1.065 462 M CA 1.010 56.274 55.300 -0.060 0.000 1.114 462 M CB -0.441 32.059 32.600 -0.167 0.000 1.361 462 M HN 0.286 nan 8.290 nan 0.000 0.408 463 C N 0.083 119.400 119.300 0.028 0.000 2.440 463 C HA -0.103 4.411 4.460 0.090 0.000 0.278 463 C C 2.683 177.858 174.990 0.308 0.000 1.295 463 C CA 0.399 59.531 59.018 0.190 0.000 1.738 463 C CB -1.061 26.794 27.740 0.192 0.000 1.987 463 C HN 0.547 nan 8.230 nan 0.000 0.492 464 L N 1.210 122.548 121.223 0.192 0.000 2.046 464 L HA -0.142 4.252 4.340 0.090 0.000 0.208 464 L C 2.181 179.117 176.870 0.111 0.000 1.077 464 L CA 2.174 57.107 54.840 0.154 0.000 0.747 464 L CB -1.144 40.983 42.059 0.113 0.000 0.896 464 L HN 0.326 nan 8.230 nan 0.000 0.432 465 D N -0.315 120.139 120.400 0.091 0.000 2.103 465 D HA -0.193 4.501 4.640 0.090 0.000 0.190 465 D C 2.271 178.608 176.300 0.062 0.000 0.997 465 D CA 1.569 55.610 54.000 0.068 0.000 0.833 465 D CB -0.326 40.501 40.800 0.044 0.000 0.961 465 D HN 0.203 nan 8.370 nan 0.000 0.447 466 V N 0.488 120.464 119.914 0.105 0.000 2.332 466 V HA -0.273 3.901 4.120 0.090 0.000 0.248 466 V C 2.751 178.814 176.094 -0.050 0.000 1.055 466 V CA 1.537 63.898 62.300 0.102 0.000 1.038 466 V CB -0.551 31.443 31.823 0.284 0.000 0.651 466 V HN 0.367 nan 8.190 nan 0.000 0.450 467 C N 0.138 119.412 119.300 -0.043 0.000 2.425 467 C HA -0.167 4.347 4.460 0.090 0.000 0.277 467 C C 2.695 177.540 174.990 -0.240 0.000 1.280 467 C CA 1.525 60.349 59.018 -0.324 0.000 1.744 467 C CB -1.030 26.606 27.740 -0.173 0.000 1.989 467 C HN 0.661 nan 8.230 nan 0.000 0.491 468 E N -0.092 120.043 120.200 -0.108 0.000 2.072 468 E HA -0.073 4.331 4.350 0.090 0.000 0.191 468 E C 2.369 178.782 176.600 -0.312 0.000 0.985 468 E CA 1.297 57.642 56.400 -0.092 0.000 0.801 468 E CB -0.462 29.288 29.700 0.082 0.000 0.750 468 E HN 0.769 nan 8.360 nan 0.000 0.452 469 G N 1.208 109.839 108.800 -0.282 0.000 2.421 469 G HA2 -0.243 3.771 3.960 0.090 0.000 0.216 469 G HA3 -0.243 3.771 3.960 0.090 0.000 0.216 469 G C 1.512 176.163 174.900 -0.414 0.000 1.171 469 G CA 0.662 45.533 45.100 -0.382 0.000 0.775 469 G HN 0.054 nan 8.290 nan 0.000 0.543 470 M N 1.214 120.507 119.600 -0.511 0.000 2.175 470 M HA 0.109 4.643 4.480 0.090 0.000 0.264 470 M C 2.955 178.814 176.300 -0.736 0.000 1.063 470 M CA 0.987 55.779 55.300 -0.846 0.000 1.119 470 M CB -1.247 30.347 32.600 -1.677 0.000 1.377 470 M HN 0.320 nan 8.290 nan 0.000 0.415 471 A N -1.003 121.537 122.820 -0.467 0.000 1.933 471 A HA -0.217 4.158 4.320 0.090 0.000 0.218 471 A C 2.169 179.658 177.584 -0.159 0.000 1.175 471 A CA 1.327 53.258 52.037 -0.177 0.000 0.628 471 A CB -1.082 17.870 19.000 -0.081 0.000 0.814 471 A HN 0.503 nan 8.150 nan 0.000 0.444 472 Y N 0.567 120.645 120.300 -0.370 0.000 2.145 472 Y HA -0.181 4.446 4.550 0.128 0.000 0.286 472 Y C 1.988 177.735 175.900 -0.255 0.000 1.145 472 Y CA 1.969 59.868 58.100 -0.334 0.000 1.148 472 Y CB -0.281 37.841 38.460 -0.563 0.000 0.981 472 Y HN 0.218 nan 8.280 nan 0.000 0.507 473 L N 0.190 121.296 121.223 -0.195 0.000 2.012 473 L HA -0.241 4.153 4.340 0.090 0.000 0.210 473 L C 2.572 179.337 176.870 -0.176 0.000 1.073 473 L CA 1.976 56.688 54.840 -0.213 0.000 0.748 473 L CB -0.746 41.194 42.059 -0.198 0.000 0.891 473 L HN 0.332 nan 8.230 nan 0.000 0.431 474 E N 0.220 120.341 120.200 -0.131 0.000 2.070 474 E HA -0.293 4.111 4.350 0.090 0.000 0.197 474 E C 2.173 178.730 176.600 -0.073 0.000 1.004 474 E CA 1.404 57.792 56.400 -0.020 0.000 0.805 474 E CB -0.001 29.764 29.700 0.107 0.000 0.744 474 E HN 0.322 nan 8.360 nan 0.000 0.451 475 E N -0.188 119.927 120.200 -0.141 0.000 2.204 475 E HA -0.131 4.273 4.350 0.090 0.000 0.194 475 E C 1.422 177.897 176.600 -0.208 0.000 0.989 475 E CA 0.974 57.278 56.400 -0.160 0.000 0.824 475 E CB 0.028 29.616 29.700 -0.188 0.000 0.756 475 E HN 0.325 nan 8.360 nan 0.000 0.477 476 A N 0.011 122.653 122.820 -0.296 0.000 2.251 476 A HA 0.124 4.498 4.320 0.090 0.000 0.209 476 A C 0.703 178.205 177.584 -0.137 0.000 1.187 476 A CA 0.590 52.465 52.037 -0.270 0.000 0.823 476 A CB 0.050 18.803 19.000 -0.411 0.000 0.846 476 A HN 0.079 nan 8.150 nan 0.000 0.486 477 S N -1.206 114.437 115.700 -0.095 0.000 3.706 477 S HA -0.121 4.403 4.470 0.090 0.000 0.363 477 S C -0.177 174.410 174.600 -0.022 0.000 0.999 477 S CA 0.723 58.900 58.200 -0.039 0.000 1.143 477 S CB -1.997 61.186 63.200 -0.028 0.000 0.902 477 S HN 0.664 nan 8.310 nan 0.000 0.476 478 V N 1.922 121.821 119.914 -0.026 0.000 2.444 478 V HA 0.487 4.661 4.120 0.090 0.000 0.294 478 V C 0.288 176.405 176.094 0.038 0.000 1.022 478 V CA -0.625 61.677 62.300 0.002 0.000 0.850 478 V CB 1.752 33.567 31.823 -0.012 0.000 0.992 478 V HN 0.465 nan 8.190 nan 0.000 0.426 479 I N 4.329 124.938 120.570 0.064 0.000 2.342 479 I HA 0.303 4.527 4.170 0.090 0.000 0.291 479 I C 1.494 177.687 176.117 0.126 0.000 1.010 479 I CA -0.442 60.930 61.300 0.119 0.000 1.308 479 I CB 0.934 39.008 38.000 0.123 0.000 1.400 479 I HN 0.724 nan 8.210 nan 0.000 0.488 480 H N 7.051 126.184 119.070 0.104 0.000 2.299 480 H HA -0.053 4.556 4.556 0.087 0.000 0.302 480 H C 1.240 176.614 175.328 0.077 0.000 1.078 480 H CA 2.131 58.247 56.048 0.114 0.000 1.323 480 H CB 0.395 30.233 29.762 0.126 0.000 1.381 480 H HN 0.659 nan 8.280 nan 0.000 0.498 481 R N -1.254 119.450 120.500 0.340 0.000 3.405 481 R HA -0.168 4.226 4.340 0.090 0.000 0.458 481 R C -0.300 176.184 176.300 0.306 0.000 0.589 481 R CA 1.340 57.571 56.100 0.218 0.000 1.480 481 R CB -1.385 28.828 30.300 -0.144 0.000 2.107 481 R HN 0.349 nan 8.270 nan 0.000 0.379 482 D N 0.255 120.916 120.400 0.435 0.000 2.992 482 D HA 0.157 4.851 4.640 0.090 0.000 0.372 482 D C -1.211 175.097 176.300 0.014 0.000 1.374 482 D CA -0.411 53.731 54.000 0.237 0.000 0.769 482 D CB 0.409 41.308 40.800 0.166 0.000 1.215 482 D HN 0.040 nan 8.370 nan 0.000 0.473 483 L N 1.643 122.784 121.223 -0.136 0.000 2.433 483 L HA 0.631 5.025 4.340 0.090 0.000 0.275 483 L C -0.435 176.329 176.870 -0.176 0.000 1.128 483 L CA 0.312 54.927 54.840 -0.374 0.000 0.875 483 L CB 0.270 42.235 42.059 -0.157 0.000 1.171 483 L HN 0.226 nan 8.230 nan 0.000 0.463 484 A N 3.941 126.594 122.820 -0.278 0.000 2.610 484 A HA 0.723 5.097 4.320 0.090 0.000 0.291 484 A C 0.542 178.054 177.584 -0.121 0.000 1.086 484 A CA -0.147 51.675 52.037 -0.358 0.000 0.677 484 A CB 0.543 18.845 19.000 -1.163 0.000 1.278 484 A HN 0.944 nan 8.150 nan 0.000 0.414 485 A N 0.533 123.375 122.820 0.037 0.000 1.978 485 A HA -0.150 4.224 4.320 0.090 0.000 0.220 485 A C 1.951 179.533 177.584 -0.002 0.000 1.170 485 A CA 2.008 54.080 52.037 0.057 0.000 0.636 485 A CB -0.653 18.426 19.000 0.132 0.000 0.810 485 A HN 1.048 nan 8.150 nan 0.000 0.448 486 R N -0.859 119.607 120.500 -0.058 0.000 2.193 486 R HA -0.057 4.337 4.340 0.090 0.000 0.229 486 R C 0.325 176.577 176.300 -0.079 0.000 1.110 486 R CA 1.596 57.656 56.100 -0.068 0.000 0.988 486 R CB -0.448 29.785 30.300 -0.112 0.000 0.871 486 R HN 0.334 nan 8.270 nan 0.000 0.458 487 N N -0.037 118.607 118.700 -0.093 0.000 2.238 487 N HA 0.132 4.926 4.740 0.090 0.000 0.222 487 N C -0.888 174.614 175.510 -0.012 0.000 1.133 487 N CA -0.110 52.910 53.050 -0.050 0.000 0.854 487 N CB 0.569 39.048 38.487 -0.012 0.000 1.041 487 N HN 0.156 nan 8.380 nan 0.000 0.510 488 C N 0.671 119.958 119.300 -0.022 0.000 2.454 488 C HA 0.624 5.138 4.460 0.090 0.000 0.336 488 C C 0.285 175.253 174.990 -0.037 0.000 1.189 488 C CA -0.872 58.141 59.018 -0.008 0.000 1.877 488 C CB 1.036 28.781 27.740 0.007 0.000 2.348 488 C HN 0.173 nan 8.230 nan 0.000 0.508 489 L N 1.728 122.919 121.223 -0.053 0.000 2.341 489 L HA 0.758 5.153 4.340 0.090 0.000 0.267 489 L C -0.794 176.008 176.870 -0.113 0.000 1.009 489 L CA -0.652 54.131 54.840 -0.095 0.000 0.819 489 L CB 1.741 43.722 42.059 -0.131 0.000 1.323 489 L HN 0.347 nan 8.230 nan 0.000 0.425 490 V N 0.941 120.759 119.914 -0.160 0.000 2.417 490 V HA 0.706 4.880 4.120 0.090 0.000 0.291 490 V C 0.462 176.462 176.094 -0.157 0.000 1.024 490 V CA -0.299 61.872 62.300 -0.215 0.000 0.861 490 V CB 1.109 32.648 31.823 -0.475 0.000 0.985 490 V HN 0.928 nan 8.190 nan 0.000 0.436 491 G N 3.100 111.839 108.800 -0.100 0.000 3.008 491 G HA2 0.471 4.485 3.960 0.090 0.000 0.181 491 G HA3 0.471 4.485 3.960 0.090 0.000 0.181 491 G C -0.417 174.507 174.900 0.041 0.000 1.309 491 G CA -0.616 44.440 45.100 -0.075 0.000 1.009 491 G HN 0.599 nan 8.290 nan 0.000 0.584 492 E N 0.548 120.759 120.200 0.017 0.000 2.392 492 E HA 0.106 4.510 4.350 0.090 0.000 0.264 492 E C -0.269 176.369 176.600 0.062 0.000 1.024 492 E CA 0.380 56.818 56.400 0.064 0.000 0.903 492 E CB 0.408 30.134 29.700 0.043 0.000 0.963 492 E HN 0.520 nan 8.360 nan 0.000 0.432 493 N N 2.588 121.337 118.700 0.081 0.000 2.714 493 N HA -0.272 4.523 4.740 0.090 0.000 0.250 493 N C -0.591 174.941 175.510 0.037 0.000 1.117 493 N CA 0.717 53.800 53.050 0.056 0.000 0.719 493 N CB -0.930 37.583 38.487 0.042 0.000 1.081 493 N HN 0.623 nan 8.380 nan 0.000 0.557 494 Q N -3.215 116.594 119.800 0.016 0.000 2.452 494 Q HA -0.212 4.182 4.340 0.090 0.000 0.248 494 Q C -0.159 175.812 176.000 -0.048 0.000 0.874 494 Q CA 1.033 56.807 55.803 -0.047 0.000 1.208 494 Q CB -1.535 27.230 28.738 0.045 0.000 1.569 494 Q HN 0.516 nan 8.270 nan 0.000 0.579 495 V N 1.572 121.470 119.914 -0.026 0.000 2.673 495 V HA 0.043 4.218 4.120 0.090 0.000 0.303 495 V C 0.394 176.457 176.094 -0.050 0.000 1.046 495 V CA 0.219 62.505 62.300 -0.023 0.000 1.126 495 V CB 0.408 32.226 31.823 -0.008 0.000 0.934 495 V HN 0.153 nan 8.190 nan 0.000 0.487 496 I N 7.269 127.818 120.570 -0.034 0.000 2.359 496 I HA 0.546 4.770 4.170 0.090 0.000 0.294 496 I C 0.145 176.258 176.117 -0.006 0.000 0.987 496 I CA -0.399 60.880 61.300 -0.035 0.000 1.225 496 I CB 1.313 39.298 38.000 -0.024 0.000 1.366 496 I HN 0.631 nan 8.210 nan 0.000 0.466 497 K N 4.466 124.861 120.400 -0.008 0.000 2.371 497 K HA 0.614 4.988 4.320 0.090 0.000 0.251 497 K C -1.023 175.603 176.600 0.043 0.000 0.934 497 K CA -0.852 55.447 56.287 0.022 0.000 0.798 497 K CB 3.002 35.514 32.500 0.019 0.000 1.204 497 K HN 0.219 nan 8.250 nan 0.000 0.427 498 V N 1.602 121.565 119.914 0.082 0.000 2.583 498 V HA 0.186 4.360 4.120 0.090 0.000 0.287 498 V C 0.241 176.501 176.094 0.277 0.000 1.051 498 V CA -0.054 62.337 62.300 0.151 0.000 1.010 498 V CB 1.302 33.206 31.823 0.135 0.000 0.988 498 V HN 0.768 nan 8.190 nan 0.000 0.478 499 S N 1.671 117.513 115.700 0.236 0.000 2.671 499 S HA 0.520 5.044 4.470 0.090 0.000 0.299 499 S C -0.261 174.349 174.600 0.017 0.000 1.116 499 S CA -0.407 57.830 58.200 0.063 0.000 0.912 499 S CB 1.259 64.389 63.200 -0.116 0.000 1.130 499 S HN 0.902 nan 8.310 nan 0.000 0.501 500 D N 0.449 120.625 120.400 -0.374 0.000 2.911 500 D HA -0.149 4.545 4.640 0.090 0.000 0.227 500 D C -0.050 175.958 176.300 -0.486 0.000 1.164 500 D CA 1.411 55.175 54.000 -0.392 0.000 0.782 500 D CB -1.963 38.715 40.800 -0.203 0.000 1.094 500 D HN 0.406 nan 8.370 nan 0.000 0.425 522 V N 1.503 121.537 119.914 0.199 0.000 2.490 522 V HA -0.229 3.945 4.120 0.090 0.000 0.250 522 V C 2.035 178.166 176.094 0.063 0.000 1.061 522 V CA 2.092 64.440 62.300 0.080 0.000 1.064 522 V CB -0.172 31.576 31.823 -0.125 0.000 0.670 522 V HN 0.347 nan 8.190 nan 0.000 0.461 523 K N -1.157 119.286 120.400 0.072 0.000 2.442 523 K HA -0.121 4.254 4.320 0.090 0.000 0.198 523 K C 1.483 177.979 176.600 -0.173 0.000 1.042 523 K CA 1.293 57.468 56.287 -0.187 0.000 0.958 523 K CB -0.093 32.144 32.500 -0.438 0.000 0.766 523 K HN 0.622 nan 8.250 nan 0.000 0.474 524 W N 0.195 121.647 121.300 0.253 0.000 3.008 524 W HA 0.323 5.039 4.660 0.093 0.000 0.355 524 W C 0.103 176.838 176.519 0.359 0.000 1.095 524 W CA -0.627 56.926 57.345 0.347 0.000 1.738 524 W CB 0.425 30.050 29.460 0.276 0.000 1.091 524 W HN -0.141 nan 8.180 nan 0.000 0.574 525 A N 1.584 124.626 122.820 0.369 0.000 2.331 525 A HA 0.439 4.813 4.320 0.090 0.000 0.283 525 A C 0.731 178.065 177.584 -0.417 0.000 1.142 525 A CA -0.133 51.974 52.037 0.116 0.000 0.812 525 A CB 0.424 19.528 19.000 0.174 0.000 1.074 525 A HN 0.065 nan 8.150 nan 0.000 0.497 526 S N 2.679 117.920 115.700 -0.764 0.000 2.593 526 S HA 0.289 4.813 4.470 0.090 0.000 0.269 526 S C -1.888 171.915 174.600 -1.328 0.000 1.334 526 S CA -0.674 56.666 58.200 -1.434 0.000 1.015 526 S CB 0.345 63.125 63.200 -0.700 0.000 0.912 526 S HN 0.449 nan 8.310 nan 0.000 0.541 527 P HA -0.194 nan 4.420 nan 0.000 0.216 527 P C 1.635 178.202 177.300 -1.222 0.000 1.153 527 P CA 1.546 63.706 63.100 -1.567 0.000 0.858 527 P CB -0.091 31.184 31.700 -0.709 0.000 0.789 528 E N -0.347 119.447 120.200 -0.676 0.000 2.274 528 E HA -0.070 4.334 4.350 0.090 0.000 0.194 528 E C 1.789 178.149 176.600 -0.401 0.000 0.996 528 E CA 0.994 57.191 56.400 -0.340 0.000 0.840 528 E CB -1.184 28.417 29.700 -0.165 0.000 0.772 528 E HN 0.097 nan 8.360 nan 0.000 0.491 529 V N 1.483 121.043 119.914 -0.591 0.000 2.273 529 V HA -0.181 3.993 4.120 0.090 0.000 0.242 529 V C 2.429 178.277 176.094 -0.410 0.000 1.035 529 V CA 2.001 63.948 62.300 -0.589 0.000 1.013 529 V CB -0.872 30.573 31.823 -0.629 0.000 0.652 529 V HN 0.422 nan 8.190 nan 0.000 0.452 530 F N -0.301 119.460 119.950 -0.315 0.000 2.451 530 F HA -0.024 4.557 4.527 0.090 0.000 0.299 530 F C 2.083 177.690 175.800 -0.320 0.000 1.101 530 F CA 1.154 58.997 58.000 -0.261 0.000 1.436 530 F CB -0.609 38.248 39.000 -0.238 0.000 1.074 530 F HN 0.038 nan 8.300 nan 0.000 0.553 531 S N -0.277 115.183 115.700 -0.400 0.000 2.427 531 S HA 0.203 4.727 4.470 0.090 0.000 0.224 531 S C 0.940 175.001 174.600 -0.898 0.000 1.047 531 S CA 0.463 58.229 58.200 -0.723 0.000 0.953 531 S CB -0.186 62.295 63.200 -1.199 0.000 0.824 531 S HN 0.478 nan 8.310 nan 0.000 0.502 532 F N 0.459 120.325 119.950 -0.140 0.000 2.856 532 F HA 0.312 4.893 4.527 0.090 0.000 0.338 532 F C 0.745 176.483 175.800 -0.103 0.000 1.100 532 F CA -0.326 57.611 58.000 -0.104 0.000 1.150 532 F CB 0.395 39.328 39.000 -0.113 0.000 1.101 532 F HN -0.148 nan 8.300 nan 0.000 0.548 533 S N 1.098 116.765 115.700 -0.054 0.000 3.698 533 S HA -0.279 4.246 4.470 0.090 0.000 0.338 533 S C 0.430 174.959 174.600 -0.118 0.000 1.089 533 S CA 0.310 58.450 58.200 -0.100 0.000 0.991 533 S CB -1.442 61.834 63.200 0.126 0.000 0.909 533 S HN 0.507 nan 8.310 nan 0.000 0.485 534 R N 1.142 121.520 120.500 -0.204 0.000 2.593 534 R HA 0.367 4.761 4.340 0.090 0.000 0.282 534 R C -0.686 175.504 176.300 -0.183 0.000 1.300 534 R CA -0.202 55.836 56.100 -0.103 0.000 1.221 534 R CB 0.136 30.402 30.300 -0.056 0.000 1.157 534 R HN 0.303 nan 8.270 nan 0.000 0.555 535 Y N 1.077 121.395 120.300 0.030 0.000 2.301 535 Y HA 0.318 4.922 4.550 0.091 0.000 0.325 535 Y C 0.794 176.722 175.900 0.047 0.000 1.203 535 Y CA 0.247 58.374 58.100 0.045 0.000 1.255 535 Y CB 1.759 40.255 38.460 0.061 0.000 1.232 535 Y HN 0.591 nan 8.280 nan 0.000 0.501 536 S N -1.347 114.488 115.700 0.225 0.000 2.636 536 S HA 0.242 4.766 4.470 0.090 0.000 0.266 536 S C 0.066 174.775 174.600 0.182 0.000 1.147 536 S CA -0.696 57.597 58.200 0.155 0.000 0.815 536 S CB 0.993 64.246 63.200 0.088 0.000 1.119 536 S HN 0.415 nan 8.310 nan 0.000 0.470 537 S N 0.818 116.612 115.700 0.156 0.000 2.419 537 S HA -0.061 4.463 4.470 0.090 0.000 0.235 537 S C 1.583 176.274 174.600 0.153 0.000 1.019 537 S CA 1.021 59.349 58.200 0.213 0.000 0.982 537 S CB -0.364 62.953 63.200 0.194 0.000 0.789 537 S HN 0.566 nan 8.310 nan 0.000 0.490 538 K N 1.585 122.028 120.400 0.072 0.000 2.217 538 K HA 0.053 4.427 4.320 0.090 0.000 0.202 538 K C 2.389 179.052 176.600 0.105 0.000 1.051 538 K CA 1.164 57.463 56.287 0.021 0.000 0.952 538 K CB -0.660 31.842 32.500 0.004 0.000 0.736 538 K HN 0.563 nan 8.250 nan 0.000 0.453 539 S N 1.032 116.817 115.700 0.142 0.000 2.406 539 S HA -0.096 4.428 4.470 0.090 0.000 0.228 539 S C 1.496 176.285 174.600 0.316 0.000 1.020 539 S CA 0.901 59.207 58.200 0.176 0.000 0.965 539 S CB -0.128 63.121 63.200 0.082 0.000 0.798 539 S HN 0.095 nan 8.310 nan 0.000 0.488 540 D N 1.658 122.267 120.400 0.347 0.000 2.144 540 D HA -0.020 4.674 4.640 0.090 0.000 0.199 540 D C 2.047 178.658 176.300 0.517 0.000 0.984 540 D CA 0.768 55.050 54.000 0.469 0.000 0.834 540 D CB -0.488 40.644 40.800 0.554 0.000 0.955 540 D HN 0.304 nan 8.370 nan 0.000 0.465 541 V N 0.766 120.794 119.914 0.190 0.000 2.295 541 V HA -0.213 3.962 4.120 0.090 0.000 0.246 541 V C 2.186 178.428 176.094 0.246 0.000 1.049 541 V CA 1.381 63.617 62.300 -0.106 0.000 1.024 541 V CB -0.483 31.085 31.823 -0.424 0.000 0.648 541 V HN 0.402 nan 8.190 nan 0.000 0.447 542 W N 1.241 122.637 121.300 0.159 0.000 2.317 542 W HA -0.260 4.453 4.660 0.089 0.000 0.318 542 W C 2.603 179.377 176.519 0.425 0.000 1.227 542 W CA 2.478 60.004 57.345 0.302 0.000 1.269 542 W CB -0.764 28.841 29.460 0.243 0.000 1.155 542 W HN 0.342 nan 8.180 nan 0.000 0.484 543 S N 0.710 116.865 115.700 0.759 0.000 2.374 543 S HA -0.274 4.250 4.470 0.090 0.000 0.227 543 S C 1.576 176.537 174.600 0.602 0.000 1.037 543 S CA 1.794 60.419 58.200 0.708 0.000 1.024 543 S CB -1.204 62.345 63.200 0.581 0.000 0.861 543 S HN 0.352 nan 8.310 nan 0.000 0.456 544 F N 2.605 122.796 119.950 0.401 0.000 2.216 544 F HA -0.024 4.557 4.527 0.089 0.000 0.300 544 F C 2.200 178.142 175.800 0.237 0.000 1.085 544 F CA 1.119 59.318 58.000 0.331 0.000 1.326 544 F CB -0.902 38.362 39.000 0.440 0.000 1.027 544 F HN 0.203 nan 8.300 nan 0.000 0.497 545 G N -0.037 108.815 108.800 0.086 0.000 2.418 545 G HA2 -0.207 3.807 3.960 0.090 0.000 0.217 545 G HA3 -0.207 3.807 3.960 0.090 0.000 0.217 545 G C 1.718 176.777 174.900 0.265 0.000 1.158 545 G CA 1.201 46.178 45.100 -0.204 0.000 0.771 545 G HN 0.333 nan 8.290 nan 0.000 0.545 546 V N 0.954 121.191 119.914 0.540 0.000 2.343 546 V HA -0.132 4.042 4.120 0.090 0.000 0.247 546 V C 2.677 179.026 176.094 0.425 0.000 1.051 546 V CA 1.617 64.171 62.300 0.424 0.000 1.036 546 V CB -0.543 31.377 31.823 0.162 0.000 0.654 546 V HN 0.394 nan 8.190 nan 0.000 0.451 547 L N -0.857 120.595 121.223 0.381 0.000 2.042 547 L HA -0.230 4.164 4.340 0.090 0.000 0.210 547 L C 2.466 179.393 176.870 0.096 0.000 1.076 547 L CA 1.856 56.859 54.840 0.271 0.000 0.749 547 L CB -0.196 41.980 42.059 0.194 0.000 0.893 547 L HN 0.252 nan 8.230 nan 0.000 0.432 548 M N -1.748 117.788 119.600 -0.107 0.000 2.108 548 M HA -0.296 4.238 4.480 0.090 0.000 0.261 548 M C 2.082 178.522 176.300 0.234 0.000 1.066 548 M CA 2.401 57.668 55.300 -0.055 0.000 1.107 548 M CB -0.617 31.844 32.600 -0.231 0.000 1.356 548 M HN 0.512 nan 8.290 nan 0.000 0.406 549 W N 1.515 122.887 121.300 0.121 0.000 2.355 549 W HA -0.176 4.537 4.660 0.089 0.000 0.309 549 W C 2.077 178.673 176.519 0.128 0.000 1.206 549 W CA 1.706 59.156 57.345 0.176 0.000 1.284 549 W CB -0.110 29.485 29.460 0.225 0.000 1.145 549 W HN 0.190 nan 8.180 nan 0.000 0.502 550 E N -0.342 120.111 120.200 0.421 0.000 2.070 550 E HA -0.284 4.120 4.350 0.090 0.000 0.197 550 E C 2.060 178.659 176.600 -0.002 0.000 1.004 550 E CA 2.116 58.658 56.400 0.238 0.000 0.805 550 E CB -0.707 29.201 29.700 0.346 0.000 0.744 550 E HN 0.164 nan 8.360 nan 0.000 0.451 551 V N 0.594 120.491 119.914 -0.028 0.000 2.237 551 V HA -0.248 3.926 4.120 0.090 0.000 0.245 551 V C 1.991 177.880 176.094 -0.341 0.000 1.046 551 V CA 1.836 64.002 62.300 -0.223 0.000 1.007 551 V CB -0.530 31.124 31.823 -0.281 0.000 0.638 551 V HN 0.207 nan 8.190 nan 0.000 0.445 552 F N 0.956 120.782 119.950 -0.207 0.000 2.365 552 F HA -0.099 4.483 4.527 0.092 0.000 0.300 552 F C 2.435 178.052 175.800 -0.305 0.000 1.090 552 F CA 1.272 59.136 58.000 -0.226 0.000 1.408 552 F CB -0.331 38.559 39.000 -0.183 0.000 1.060 552 F HN 0.279 nan 8.300 nan 0.000 0.534 553 S N -0.457 115.056 115.700 -0.312 0.000 2.605 553 S HA 0.039 4.563 4.470 0.090 0.000 0.217 553 S C 0.426 174.885 174.600 -0.234 0.000 0.958 553 S CA -0.088 57.855 58.200 -0.429 0.000 0.919 553 S CB -0.697 61.920 63.200 -0.972 0.000 0.780 553 S HN 0.474 nan 8.310 nan 0.000 0.507 554 E N 0.307 120.405 120.200 -0.171 0.000 2.320 554 E HA -0.183 4.221 4.350 0.090 0.000 0.234 554 E C 0.707 177.290 176.600 -0.029 0.000 1.183 554 E CA 0.309 56.664 56.400 -0.076 0.000 0.713 554 E CB -2.028 27.696 29.700 0.039 0.000 1.226 554 E HN 1.055 nan 8.360 nan 0.000 0.382 555 G N 0.045 108.825 108.800 -0.033 0.000 2.141 555 G HA2 -0.356 3.658 3.960 0.090 0.000 0.242 555 G HA3 -0.356 3.658 3.960 0.090 0.000 0.242 555 G C 0.263 175.213 174.900 0.082 0.000 0.982 555 G CA 0.388 45.519 45.100 0.051 0.000 0.662 555 G HN 0.256 nan 8.290 nan 0.000 0.527 556 K N -0.204 120.212 120.400 0.027 0.000 2.440 556 K HA 0.318 4.693 4.320 0.090 0.000 0.270 556 K C 0.857 177.638 176.600 0.302 0.000 0.980 556 K CA 0.010 56.362 56.287 0.108 0.000 0.953 556 K CB 0.592 33.091 32.500 -0.001 0.000 0.925 556 K HN 0.315 nan 8.250 nan 0.000 0.497 557 I N 5.424 126.165 120.570 0.284 0.000 2.396 557 I HA 0.088 4.312 4.170 0.090 0.000 0.289 557 I C -1.779 174.466 176.117 0.213 0.000 1.056 557 I CA -2.141 59.317 61.300 0.264 0.000 1.365 557 I CB 0.695 38.804 38.000 0.182 0.000 1.407 557 I HN 0.364 nan 8.210 nan 0.000 0.509 558 P HA -0.041 nan 4.420 nan 0.000 0.269 558 P C -0.771 176.289 177.300 -0.400 0.000 1.209 558 P CA 0.071 62.773 63.100 -0.663 0.000 0.776 558 P CB 0.135 31.286 31.700 -0.915 0.000 0.876 559 Y N -1.933 118.157 120.300 -0.351 0.000 3.037 559 Y HA -0.257 4.347 4.550 0.090 0.000 0.204 559 Y C 1.010 176.842 175.900 -0.114 0.000 1.275 559 Y CA 0.684 58.665 58.100 -0.199 0.000 1.066 559 Y CB -2.342 35.976 38.460 -0.236 0.000 1.305 559 Y HN 0.462 nan 8.280 nan 0.000 0.499 563 S N 0.464 116.110 115.700 -0.089 0.000 2.600 563 S HA 0.117 4.641 4.470 0.090 0.000 0.265 563 S C 0.739 175.254 174.600 -0.141 0.000 1.325 563 S CA -0.480 57.665 58.200 -0.091 0.000 1.002 563 S CB 0.707 63.857 63.200 -0.084 0.000 0.921 563 S HN 0.587 nan 8.310 nan 0.000 0.554 564 N N 1.907 120.530 118.700 -0.128 0.000 2.061 564 N HA -0.151 4.643 4.740 0.090 0.000 0.193 564 N C 2.109 177.467 175.510 -0.253 0.000 1.030 564 N CA 1.918 54.860 53.050 -0.180 0.000 0.856 564 N CB -1.138 37.275 38.487 -0.125 0.000 1.023 564 N HN 0.864 nan 8.380 nan 0.000 0.424 565 S N 0.458 116.039 115.700 -0.198 0.000 2.382 565 S HA -0.095 4.429 4.470 0.090 0.000 0.228 565 S C 1.725 176.183 174.600 -0.236 0.000 1.027 565 S CA 0.977 59.053 58.200 -0.207 0.000 0.991 565 S CB -0.368 62.747 63.200 -0.142 0.000 0.823 565 S HN 0.356 nan 8.310 nan 0.000 0.469 566 E N 0.669 120.738 120.200 -0.218 0.000 2.107 566 E HA -0.018 4.386 4.350 0.090 0.000 0.191 566 E C 2.157 178.570 176.600 -0.311 0.000 0.982 566 E CA 1.051 57.314 56.400 -0.228 0.000 0.809 566 E CB -0.234 29.355 29.700 -0.185 0.000 0.756 566 E HN 0.414 nan 8.360 nan 0.000 0.459 567 V N 0.979 120.664 119.914 -0.380 0.000 2.358 567 V HA -0.214 3.960 4.120 0.090 0.000 0.246 567 V C 2.367 178.103 176.094 -0.597 0.000 1.047 567 V CA 1.115 63.087 62.300 -0.546 0.000 1.035 567 V CB -0.318 31.123 31.823 -0.637 0.000 0.658 567 V HN 0.115 nan 8.190 nan 0.000 0.452 568 V N 0.858 120.360 119.914 -0.686 0.000 2.252 568 V HA -0.347 3.827 4.120 0.090 0.000 0.249 568 V C 2.562 178.380 176.094 -0.459 0.000 1.056 568 V CA 2.649 64.388 62.300 -0.934 0.000 1.022 568 V CB -0.666 30.659 31.823 -0.830 0.000 0.641 568 V HN 0.845 nan 8.190 nan 0.000 0.445 569 E N -0.448 119.565 120.200 -0.311 0.000 2.208 569 E HA -0.227 4.178 4.350 0.090 0.000 0.193 569 E C 1.669 178.188 176.600 -0.135 0.000 0.988 569 E CA 1.378 57.671 56.400 -0.177 0.000 0.828 569 E CB -0.223 29.386 29.700 -0.150 0.000 0.763 569 E HN 0.584 nan 8.360 nan 0.000 0.478 570 D N 1.181 121.467 120.400 -0.191 0.000 2.078 570 D HA -0.147 4.547 4.640 0.090 0.000 0.193 570 D C 2.029 178.353 176.300 0.041 0.000 0.990 570 D CA 1.060 54.984 54.000 -0.127 0.000 0.827 570 D CB -0.117 40.523 40.800 -0.266 0.000 0.975 570 D HN 0.251 nan 8.370 nan 0.000 0.451 571 I N 1.050 121.619 120.570 -0.003 0.000 2.226 571 I HA -0.171 4.053 4.170 0.090 0.000 0.245 571 I C 2.367 178.582 176.117 0.165 0.000 1.100 571 I CA 0.904 62.289 61.300 0.142 0.000 1.374 571 I CB -1.222 36.887 38.000 0.180 0.000 1.057 571 I HN -0.121 nan 8.210 nan 0.000 0.413 572 S N 0.502 116.279 115.700 0.128 0.000 2.420 572 S HA -0.165 4.359 4.470 0.090 0.000 0.237 572 S C 1.840 176.487 174.600 0.079 0.000 1.023 572 S CA 1.958 60.227 58.200 0.114 0.000 0.991 572 S CB -0.400 62.844 63.200 0.074 0.000 0.792 572 S HN 0.717 nan 8.310 nan 0.000 0.488 573 T N -2.945 111.652 114.554 0.072 0.000 3.069 573 T HA 0.500 4.904 4.350 0.090 0.000 0.252 573 T C 1.297 176.050 174.700 0.090 0.000 1.053 573 T CA 0.771 62.911 62.100 0.067 0.000 0.964 573 T CB 0.706 69.601 68.868 0.045 0.000 1.005 573 T HN 0.492 nan 8.240 nan 0.000 0.532 574 G N 0.951 109.822 108.800 0.118 0.000 2.211 574 G HA2 -0.150 3.865 3.960 0.090 0.000 0.201 574 G HA3 -0.150 3.865 3.960 0.090 0.000 0.201 574 G C -0.173 174.785 174.900 0.096 0.000 0.997 574 G CA -0.351 44.813 45.100 0.106 0.000 0.652 574 G HN 0.588 nan 8.290 nan 0.000 0.500 575 F N 3.399 123.343 119.950 -0.010 0.000 2.572 575 F HA 0.622 5.203 4.527 0.090 0.000 0.370 575 F C 0.628 176.378 175.800 -0.083 0.000 1.103 575 F CA -0.027 57.940 58.000 -0.055 0.000 1.286 575 F CB 0.547 39.519 39.000 -0.047 0.000 1.105 575 F HN 0.056 nan 8.300 nan 0.000 0.583 576 R N 5.968 125.849 120.500 -1.031 0.000 2.744 576 R HA 0.399 4.794 4.340 0.090 0.000 0.279 576 R C -1.185 174.383 176.300 -1.220 0.000 0.977 576 R CA -1.221 54.360 56.100 -0.865 0.000 0.906 576 R CB 1.591 31.627 30.300 -0.440 0.000 1.197 576 R HN 0.740 nan 8.270 nan 0.000 0.463 577 L N 2.737 123.344 121.223 -1.026 0.000 2.540 577 L HA 0.027 4.421 4.340 0.090 0.000 0.276 577 L C 0.210 176.948 176.870 -0.220 0.000 1.212 577 L CA 0.478 54.816 54.840 -0.838 0.000 0.893 577 L CB -0.182 41.029 42.059 -1.414 0.000 1.138 577 L HN 0.379 nan 8.230 nan 0.000 0.491 578 Y N 2.651 122.952 120.300 0.002 0.000 2.330 578 Y HA 0.038 4.642 4.550 0.090 0.000 0.341 578 Y C 0.818 176.798 175.900 0.134 0.000 1.278 578 Y CA -0.154 58.005 58.100 0.098 0.000 1.453 578 Y CB 0.414 38.900 38.460 0.044 0.000 1.342 578 Y HN 0.454 nan 8.280 nan 0.000 0.590 579 K N 3.362 123.596 120.400 -0.277 0.000 2.379 579 K HA 0.168 4.543 4.320 0.090 0.000 0.284 579 K C -2.548 173.937 176.600 -0.193 0.000 1.044 579 K CA -1.530 54.376 56.287 -0.636 0.000 0.974 579 K CB 0.219 32.016 32.500 -1.172 0.000 0.962 579 K HN 0.298 nan 8.250 nan 0.000 0.474 580 P HA 0.072 nan 4.420 nan 0.000 0.275 580 P C 0.052 177.261 177.300 -0.152 0.000 1.228 580 P CA -0.361 62.609 63.100 -0.216 0.000 0.786 580 P CB 0.871 32.368 31.700 -0.338 0.000 0.927 581 R N 2.046 122.481 120.500 -0.109 0.000 2.103 581 R HA -0.141 4.253 4.340 0.090 0.000 0.242 581 R C 1.456 177.731 176.300 -0.042 0.000 1.142 581 R CA 1.616 57.673 56.100 -0.071 0.000 0.960 581 R CB -0.591 29.679 30.300 -0.050 0.000 0.858 581 R HN 0.443 nan 8.270 nan 0.000 0.439 582 L N 0.482 121.708 121.223 0.005 0.000 2.554 582 L HA 0.160 4.554 4.340 0.090 0.000 0.226 582 L C 0.688 177.620 176.870 0.104 0.000 1.137 582 L CA -0.109 54.790 54.840 0.097 0.000 0.863 582 L CB 0.039 42.199 42.059 0.168 0.000 0.985 582 L HN 0.160 nan 8.230 nan 0.000 0.451 583 A N 0.382 123.141 122.820 -0.102 0.000 2.320 583 A HA 0.421 4.795 4.320 0.090 0.000 0.287 583 A C 0.672 178.109 177.584 -0.245 0.000 1.181 583 A CA -0.364 51.405 52.037 -0.447 0.000 0.831 583 A CB 0.295 18.976 19.000 -0.531 0.000 1.102 583 A HN 0.289 nan 8.150 nan 0.000 0.513 584 S N 2.303 117.874 115.700 -0.215 0.000 2.600 584 S HA 0.155 4.679 4.470 0.090 0.000 0.265 584 S C 1.202 175.772 174.600 -0.051 0.000 1.325 584 S CA 0.405 58.555 58.200 -0.084 0.000 1.002 584 S CB 0.290 63.477 63.200 -0.021 0.000 0.921 584 S HN 0.673 nan 8.310 nan 0.000 0.554 585 T N 0.917 115.474 114.554 0.005 0.000 2.699 585 T HA -0.207 4.197 4.350 0.090 0.000 0.268 585 T C 1.572 176.313 174.700 0.068 0.000 1.036 585 T CA 2.369 64.500 62.100 0.052 0.000 1.147 585 T CB -0.815 68.084 68.868 0.051 0.000 0.862 585 T HN 0.889 nan 8.240 nan 0.000 0.446 586 H N 0.624 119.673 119.070 -0.035 0.000 2.326 586 H HA 0.026 4.636 4.556 0.090 0.000 0.301 586 H C 2.094 177.375 175.328 -0.077 0.000 1.081 586 H CA 1.257 57.276 56.048 -0.047 0.000 1.334 586 H CB -0.581 29.159 29.762 -0.038 0.000 1.385 586 H HN 0.126 nan 8.280 nan 0.000 0.504 587 V N 0.166 119.975 119.914 -0.175 0.000 2.343 587 V HA -0.275 3.899 4.120 0.090 0.000 0.247 587 V C 2.116 178.050 176.094 -0.267 0.000 1.051 587 V CA 2.046 64.162 62.300 -0.306 0.000 1.036 587 V CB -0.826 30.692 31.823 -0.510 0.000 0.654 587 V HN 0.499 nan 8.190 nan 0.000 0.451 588 Y N 1.900 122.016 120.300 -0.307 0.000 2.293 588 Y HA -0.254 4.350 4.550 0.089 0.000 0.291 588 Y C 2.593 178.339 175.900 -0.256 0.000 1.137 588 Y CA 1.860 59.811 58.100 -0.248 0.000 1.202 588 Y CB -0.354 38.021 38.460 -0.142 0.000 0.990 588 Y HN 0.566 nan 8.280 nan 0.000 0.537 589 Q N -0.241 119.400 119.800 -0.265 0.000 2.123 589 Q HA -0.100 4.294 4.340 0.090 0.000 0.199 589 Q C 1.923 177.707 176.000 -0.360 0.000 0.966 589 Q CA 2.185 57.791 55.803 -0.327 0.000 0.845 589 Q CB -1.041 27.573 28.738 -0.207 0.000 0.907 589 Q HN 0.537 nan 8.270 nan 0.000 0.439 590 I N 0.281 120.628 120.570 -0.372 0.000 2.163 590 I HA -0.297 3.927 4.170 0.090 0.000 0.243 590 I C 2.495 178.368 176.117 -0.407 0.000 1.085 590 I CA 1.621 62.739 61.300 -0.305 0.000 1.347 590 I CB -0.366 37.471 38.000 -0.272 0.000 1.044 590 I HN 0.275 nan 8.210 nan 0.000 0.408 591 M N 0.163 119.424 119.600 -0.565 0.000 2.073 591 M HA -0.255 4.279 4.480 0.090 0.000 0.258 591 M C 2.088 177.558 176.300 -1.383 0.000 1.070 591 M CA 1.888 56.585 55.300 -1.005 0.000 1.103 591 M CB -0.730 31.306 32.600 -0.940 0.000 1.321 591 M HN 0.291 nan 8.290 nan 0.000 0.405 592 N N -0.647 117.467 118.700 -0.977 0.000 2.223 592 N HA -0.193 4.601 4.740 0.090 0.000 0.185 592 N C 1.590 176.893 175.510 -0.346 0.000 1.016 592 N CA 1.206 53.886 53.050 -0.616 0.000 0.863 592 N CB -0.476 37.707 38.487 -0.507 0.000 0.983 592 N HN 0.583 nan 8.380 nan 0.000 0.429 593 H N -0.422 118.387 119.070 -0.436 0.000 2.457 593 H HA 0.004 4.615 4.556 0.091 0.000 0.294 593 H C 1.671 176.833 175.328 -0.277 0.000 1.064 593 H CA 0.706 56.585 56.048 -0.282 0.000 1.330 593 H CB 0.383 30.004 29.762 -0.235 0.000 1.395 593 H HN 0.221 nan 8.280 nan 0.000 0.541 594 C N 0.260 119.314 119.300 -0.410 0.000 2.448 594 C HA -0.108 4.406 4.460 0.090 0.000 0.280 594 C C 1.271 176.073 174.990 -0.315 0.000 1.398 594 C CA 0.035 58.804 59.018 -0.415 0.000 1.774 594 C CB -1.020 26.404 27.740 -0.528 0.000 1.888 594 C HN 0.718 nan 8.230 nan 0.000 0.519 595 W N 1.192 122.238 121.300 -0.423 0.000 3.194 595 W HA 0.300 5.014 4.660 0.090 0.000 0.408 595 W C 0.398 176.813 176.519 -0.173 0.000 1.072 595 W CA -0.958 55.922 57.345 -0.775 0.000 1.953 595 W CB -0.777 28.073 29.460 -1.017 0.000 1.091 595 W HN 0.171 nan 8.180 nan 0.000 0.699 596 K N 1.185 121.695 120.400 0.184 0.000 2.448 596 K HA -0.073 4.301 4.320 0.090 0.000 0.278 596 K C 1.273 178.078 176.600 0.343 0.000 1.009 596 K CA 0.166 56.584 56.287 0.219 0.000 0.995 596 K CB 1.268 33.861 32.500 0.154 0.000 0.917 596 K HN 0.229 nan 8.250 nan 0.000 0.481 597 E N 2.843 123.202 120.200 0.265 0.000 2.070 597 E HA -0.198 4.206 4.350 0.090 0.000 0.197 597 E C -0.175 176.493 176.600 0.113 0.000 1.004 597 E CA 1.286 57.808 56.400 0.203 0.000 0.805 597 E CB 0.338 30.111 29.700 0.122 0.000 0.744 597 E HN 0.250 nan 8.360 nan 0.000 0.451 598 R N 0.498 121.054 120.500 0.093 0.000 2.265 598 R HA 0.114 4.508 4.340 0.090 0.000 0.314 598 R C -1.905 174.429 176.300 0.057 0.000 1.053 598 R CA -1.966 54.164 56.100 0.050 0.000 0.931 598 R CB 0.405 30.727 30.300 0.036 0.000 1.024 598 R HN 0.152 nan 8.270 nan 0.000 0.457 599 P HA -0.177 nan 4.420 nan 0.000 0.218 599 P C 0.764 178.067 177.300 0.005 0.000 1.148 599 P CA 1.236 64.351 63.100 0.025 0.000 0.822 599 P CB 0.306 32.007 31.700 0.002 0.000 0.784 600 E N -0.574 119.628 120.200 0.004 0.000 2.338 600 E HA -0.146 4.258 4.350 0.090 0.000 0.197 600 E C 0.770 177.372 176.600 0.004 0.000 1.007 600 E CA 0.966 57.364 56.400 -0.002 0.000 0.849 600 E CB -0.892 28.808 29.700 0.000 0.000 0.774 600 E HN 0.337 nan 8.360 nan 0.000 0.506 601 D N 0.906 121.319 120.400 0.022 0.000 2.350 601 D HA 0.063 4.757 4.640 0.090 0.000 0.213 601 D C 0.299 176.602 176.300 0.006 0.000 1.031 601 D CA 0.128 54.160 54.000 0.052 0.000 0.861 601 D CB 0.261 41.111 40.800 0.082 0.000 0.926 601 D HN 0.113 nan 8.370 nan 0.000 0.520 602 R N 1.651 122.100 120.500 -0.085 0.000 2.410 602 R HA 0.301 4.695 4.340 0.090 0.000 0.288 602 R C -2.274 173.805 176.300 -0.369 0.000 1.051 602 R CA -1.434 54.506 56.100 -0.267 0.000 1.021 602 R CB 0.634 30.855 30.300 -0.131 0.000 1.032 602 R HN -0.026 nan 8.270 nan 0.000 0.481 603 P HA 0.077 nan 4.420 nan 0.000 0.275 603 P C -0.830 176.276 177.300 -0.325 0.000 1.228 603 P CA -0.264 62.597 63.100 -0.397 0.000 0.786 603 P CB 0.957 32.410 31.700 -0.412 0.000 0.927 604 A N 2.184 124.872 122.820 -0.220 0.000 2.366 604 A HA 0.214 4.588 4.320 0.090 0.000 0.249 604 A C 1.034 178.479 177.584 -0.231 0.000 1.084 604 A CA -0.290 51.622 52.037 -0.208 0.000 0.794 604 A CB -0.643 18.308 19.000 -0.082 0.000 1.034 604 A HN 0.511 nan 8.150 nan 0.000 0.491 605 F N 0.928 120.810 119.950 -0.113 0.000 2.202 605 F HA -0.245 4.341 4.527 0.098 0.000 0.301 605 F C 2.859 178.582 175.800 -0.129 0.000 1.082 605 F CA 2.025 59.924 58.000 -0.169 0.000 1.313 605 F CB -0.193 38.686 39.000 -0.201 0.000 1.024 605 F HN 0.674 nan 8.300 nan 0.000 0.495 606 S N 0.398 116.144 115.700 0.077 0.000 2.370 606 S HA -0.208 4.316 4.470 0.090 0.000 0.226 606 S C 2.123 176.732 174.600 0.016 0.000 1.033 606 S CA 0.885 59.106 58.200 0.034 0.000 1.011 606 S CB -0.371 62.841 63.200 0.019 0.000 0.852 606 S HN 0.232 nan 8.310 nan 0.000 0.457 607 R N 1.553 122.047 120.500 -0.010 0.000 2.073 607 R HA 0.269 4.663 4.340 0.090 0.000 0.229 607 R C 2.444 178.742 176.300 -0.003 0.000 1.120 607 R CA 0.874 56.968 56.100 -0.010 0.000 0.967 607 R CB -1.612 28.670 30.300 -0.029 0.000 0.862 607 R HN 0.449 nan 8.270 nan 0.000 0.436 608 L N 0.728 121.931 121.223 -0.033 0.000 2.081 608 L HA -0.200 4.194 4.340 0.090 0.000 0.212 608 L C 2.375 179.271 176.870 0.043 0.000 1.080 608 L CA 0.861 55.698 54.840 -0.004 0.000 0.754 608 L CB -0.523 41.505 42.059 -0.053 0.000 0.893 608 L HN 0.097 nan 8.230 nan 0.000 0.433 609 L N -0.200 121.044 121.223 0.036 0.000 2.046 609 L HA -0.188 4.206 4.340 0.090 0.000 0.208 609 L C 2.641 179.546 176.870 0.057 0.000 1.077 609 L CA 1.674 56.543 54.840 0.047 0.000 0.747 609 L CB -0.460 41.619 42.059 0.034 0.000 0.896 609 L HN 0.030 nan 8.230 nan 0.000 0.432 610 R N -0.509 120.020 120.500 0.048 0.000 2.081 610 R HA -0.138 4.256 4.340 0.090 0.000 0.235 610 R C 2.311 178.651 176.300 0.066 0.000 1.131 610 R CA 1.749 57.879 56.100 0.051 0.000 0.960 610 R CB -0.526 29.798 30.300 0.040 0.000 0.856 610 R HN 0.545 nan 8.270 nan 0.000 0.436 611 Q N -0.251 119.593 119.800 0.074 0.000 2.079 611 Q HA -0.072 4.322 4.340 0.090 0.000 0.200 611 Q C 2.081 178.159 176.000 0.130 0.000 0.974 611 Q CA 1.270 57.135 55.803 0.103 0.000 0.840 611 Q CB -0.106 28.682 28.738 0.084 0.000 0.898 611 Q HN 0.304 nan 8.270 nan 0.000 0.430 612 L N -0.026 121.269 121.223 0.119 0.000 2.093 612 L HA -0.126 4.268 4.340 0.090 0.000 0.208 612 L C 2.410 179.353 176.870 0.123 0.000 1.085 612 L CA 0.840 55.764 54.840 0.141 0.000 0.755 612 L CB -0.486 41.675 42.059 0.170 0.000 0.904 612 L HN 0.209 nan 8.230 nan 0.000 0.435 613 A N -0.089 122.790 122.820 0.098 0.000 2.014 613 A HA -0.014 4.360 4.320 0.090 0.000 0.218 613 A C 2.383 180.009 177.584 0.070 0.000 1.163 613 A CA 1.318 53.402 52.037 0.079 0.000 0.652 613 A CB -0.455 18.584 19.000 0.065 0.000 0.808 613 A HN 0.371 nan 8.150 nan 0.000 0.449 614 A N -0.549 122.316 122.820 0.076 0.000 2.206 614 A HA 0.326 4.700 4.320 0.090 0.000 0.211 614 A C 1.061 178.673 177.584 0.048 0.000 1.158 614 A CA 0.048 52.119 52.037 0.057 0.000 0.761 614 A CB -0.416 18.618 19.000 0.057 0.000 0.801 614 A HN 0.491 nan 8.150 nan 0.000 0.473 615 I N 0.000 120.617 120.570 0.078 0.000 2.984 615 I HA 0.000 4.224 4.170 0.090 0.000 0.288 615 I CA 0.000 61.340 61.300 0.067 0.000 1.566 615 I CB 0.000 38.081 38.000 0.135 0.000 1.214 615 I HN 0.000 nan 8.210 nan 0.000 0.494