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 3f8i_1_B DATA FIRST_RESID 417 DATA SEQUENCE HMPANHFGPI PGVPVGTMWR FRVQVSESGV HRPHVAGIHG RSNDGAYSLV DATA SEQUENCE LAGGYEDDVD NGNYFTYTGS GGRDLSGNKR TAGQSSDQKL TNNNRALALN DATA SEQUENCE CHSPINEKGA EAEDWRQGKP VRVVRNMKGG KHSKYAPAEG NRYDGIYKVV DATA SEQUENCE KYWPERGKSG FLVWRYLLRR DDTEPEPWTR EGKDRTRQLG LTMQYPEGYL DATA SEQUENCE EALANK 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 417 H HA 0.000 nan 4.556 nan 0.000 0.296 417 H C 0.000 175.259 175.328 -0.115 0.000 0.993 417 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 417 H CB 0.000 29.712 29.762 -0.084 0.000 1.292 418 M N 3.853 123.448 119.600 -0.009 0.000 2.185 418 M HA 0.322 4.803 4.480 0.000 0.000 0.357 418 M C -2.065 174.146 176.300 -0.147 0.000 1.260 418 M CA -1.615 53.582 55.300 -0.171 0.000 1.124 418 M CB -0.086 32.319 32.600 -0.325 0.000 1.600 418 M HN 0.285 nan 8.290 nan 0.000 0.467 419 P HA 0.152 nan 4.420 nan 0.000 0.270 419 P C 0.216 177.429 177.300 -0.145 0.000 1.223 419 P CA -0.130 62.894 63.100 -0.127 0.000 0.785 419 P CB 0.431 32.073 31.700 -0.096 0.000 0.923 420 A N 2.382 125.108 122.820 -0.157 0.000 2.024 420 A HA -0.195 4.126 4.320 0.000 0.000 0.220 420 A C 1.337 178.680 177.584 -0.402 0.000 1.164 420 A CA 1.702 53.641 52.037 -0.163 0.000 0.643 420 A CB -1.187 17.762 19.000 -0.086 0.000 0.806 420 A HN 0.745 nan 8.150 nan 0.000 0.451 421 N N -0.476 117.929 118.700 -0.492 0.000 2.378 421 N HA 0.051 4.792 4.740 0.000 0.000 0.243 421 N C -0.110 174.863 175.510 -0.895 0.000 1.137 421 N CA -0.316 52.146 53.050 -0.979 0.000 0.862 421 N CB -1.042 37.197 38.487 -0.414 0.000 1.116 421 N HN 0.551 nan 8.380 nan 0.000 0.499 422 H N 0.393 119.041 119.070 -0.703 0.000 2.767 422 H HA 0.286 4.842 4.556 0.000 0.000 0.316 422 H C -1.027 174.131 175.328 -0.283 0.000 1.059 422 H CA -0.325 55.515 56.048 -0.346 0.000 1.461 422 H CB 0.066 29.719 29.762 -0.180 0.000 1.475 422 H HN 0.042 nan 8.280 nan 0.000 0.531 423 F N 4.570 124.203 119.950 -0.527 0.000 2.408 423 F HA 0.498 5.025 4.527 0.000 0.000 0.344 423 F C 1.163 176.635 175.800 -0.547 0.000 1.112 423 F CA 0.982 58.811 58.000 -0.285 0.000 1.096 423 F CB 1.481 40.435 39.000 -0.076 0.000 1.129 423 F HN 0.964 nan 8.300 nan 0.000 0.486 424 G N 3.658 112.429 108.800 -0.049 0.000 2.373 424 G HA2 0.002 3.962 3.960 0.000 0.000 0.634 424 G HA3 0.002 3.962 3.960 0.000 0.000 0.634 424 G C -3.319 171.678 174.900 0.161 0.000 1.267 424 G CA -1.472 43.644 45.100 0.026 0.000 1.008 424 G HN 0.381 nan 8.290 nan 0.000 0.497 425 P HA 0.446 nan 4.420 nan 0.000 0.271 425 P C 0.090 177.527 177.300 0.228 0.000 1.218 425 P CA -0.457 62.779 63.100 0.227 0.000 0.780 425 P CB 0.506 32.336 31.700 0.216 0.000 0.901 426 I N 4.262 124.879 120.570 0.080 0.000 2.352 426 I HA 0.186 4.357 4.170 0.000 0.000 0.290 426 I C -2.012 174.113 176.117 0.012 0.000 1.036 426 I CA -2.903 58.412 61.300 0.024 0.000 1.336 426 I CB 0.049 38.027 38.000 -0.037 0.000 1.407 426 I HN 0.149 nan 8.210 nan 0.000 0.497 427 P HA 0.163 nan 4.420 nan 0.000 0.262 427 P C 0.870 178.170 177.300 0.000 0.000 1.182 427 P CA 0.630 63.732 63.100 0.004 0.000 0.761 427 P CB 0.575 32.264 31.700 -0.019 0.000 0.795 428 G N 1.525 110.334 108.800 0.016 0.000 2.195 428 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 428 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 428 G C -0.096 174.821 174.900 0.029 0.000 0.984 428 G CA -0.146 44.963 45.100 0.014 0.000 0.633 428 G HN 0.520 nan 8.290 nan 0.000 0.525 429 V N 3.340 123.279 119.914 0.041 0.000 2.304 429 V HA 0.496 4.616 4.120 0.000 0.000 0.278 429 V C -1.432 174.729 176.094 0.112 0.000 1.018 429 V CA -1.279 61.059 62.300 0.063 0.000 0.814 429 V CB 1.573 33.436 31.823 0.066 0.000 1.021 429 V HN 0.292 nan 8.190 nan 0.000 0.440 430 P HA 0.281 nan 4.420 nan 0.000 0.276 430 P C -0.161 177.294 177.300 0.259 0.000 1.244 430 P CA -0.221 62.971 63.100 0.154 0.000 0.801 430 P CB 1.520 33.258 31.700 0.063 0.000 1.006 431 V N 1.407 121.448 119.914 0.212 0.000 2.599 431 V HA 0.285 4.405 4.120 0.000 0.000 0.300 431 V C 1.715 177.825 176.094 0.027 0.000 1.034 431 V CA 1.965 64.309 62.300 0.072 0.000 1.115 431 V CB -0.382 31.383 31.823 -0.097 0.000 0.934 431 V HN 1.118 nan 8.190 nan 0.000 0.485 432 G N 3.413 112.226 108.800 0.023 0.000 2.201 432 G HA2 -0.199 3.761 3.960 0.000 0.000 0.212 432 G HA3 -0.199 3.761 3.960 0.000 0.000 0.212 432 G C 0.284 175.145 174.900 -0.066 0.000 0.994 432 G CA -0.043 45.047 45.100 -0.016 0.000 0.644 432 G HN 0.738 nan 8.290 nan 0.000 0.508 433 T N 1.798 116.299 114.554 -0.088 0.000 2.932 433 T HA 0.557 4.907 4.350 0.000 0.000 0.312 433 T C 0.439 174.781 174.700 -0.596 0.000 1.071 433 T CA 0.657 62.522 62.100 -0.393 0.000 1.128 433 T CB 0.850 69.399 68.868 -0.533 0.000 0.984 433 T HN 0.328 nan 8.240 nan 0.000 0.549 434 M N 2.386 121.542 119.600 -0.739 0.000 2.393 434 M HA 0.466 4.946 4.480 0.000 0.000 0.299 434 M C -1.205 174.722 176.300 -0.622 0.000 1.103 434 M CA -0.638 54.349 55.300 -0.522 0.000 0.910 434 M CB 2.459 34.906 32.600 -0.255 0.000 1.659 434 M HN 0.521 nan 8.290 nan 0.000 0.445 435 W N 0.554 121.791 121.300 -0.105 0.000 2.864 435 W HA 0.454 5.114 4.660 0.001 0.000 0.343 435 W C 0.492 176.851 176.519 -0.265 0.000 1.109 435 W CA -0.707 56.546 57.345 -0.153 0.000 1.192 435 W CB 1.707 31.127 29.460 -0.067 0.000 1.426 435 W HN 0.685 nan 8.180 nan 0.000 0.529 436 R N 0.857 121.242 120.500 -0.193 0.000 2.075 436 R HA 0.106 4.446 4.340 0.000 0.000 0.226 436 R C 0.086 176.003 176.300 -0.637 0.000 1.114 436 R CA 1.426 57.179 56.100 -0.578 0.000 0.972 436 R CB -0.342 29.389 30.300 -0.949 0.000 0.869 436 R HN 0.242 nan 8.270 nan 0.000 0.437 437 F N -0.541 119.395 119.950 -0.022 0.000 2.575 437 F HA 0.478 5.005 4.527 0.001 0.000 0.330 437 F C 1.420 177.208 175.800 -0.019 0.000 1.056 437 F CA -1.122 56.861 58.000 -0.028 0.000 0.964 437 F CB 0.983 39.940 39.000 -0.072 0.000 1.258 437 F HN -0.321 nan 8.300 nan 0.000 0.484 438 R N 0.524 121.147 120.500 0.205 0.000 2.075 438 R HA -0.077 4.263 4.340 0.000 0.000 0.232 438 R C 2.096 178.416 176.300 0.033 0.000 1.126 438 R CA 1.668 57.824 56.100 0.094 0.000 0.963 438 R CB -0.953 29.420 30.300 0.121 0.000 0.858 438 R HN 0.652 nan 8.270 nan 0.000 0.435 439 V N -0.551 119.397 119.914 0.056 0.000 2.380 439 V HA -0.277 3.843 4.120 0.000 0.000 0.251 439 V C 2.138 178.190 176.094 -0.071 0.000 1.063 439 V CA 1.706 63.993 62.300 -0.022 0.000 1.055 439 V CB -0.830 30.959 31.823 -0.056 0.000 0.657 439 V HN 0.220 nan 8.190 nan 0.000 0.455 440 Q N 0.201 119.978 119.800 -0.038 0.000 2.124 440 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 440 Q C 2.396 178.112 176.000 -0.473 0.000 0.977 440 Q CA 2.047 57.787 55.803 -0.105 0.000 0.850 440 Q CB -0.298 28.494 28.738 0.089 0.000 0.901 440 Q HN 0.670 nan 8.270 nan 0.000 0.429 441 V N 0.147 119.708 119.914 -0.588 0.000 2.515 441 V HA -0.201 3.919 4.120 0.000 0.000 0.250 441 V C 2.043 177.835 176.094 -0.504 0.000 1.058 441 V CA 1.681 63.428 62.300 -0.922 0.000 1.064 441 V CB -0.327 31.136 31.823 -0.600 0.000 0.675 441 V HN 0.263 nan 8.190 nan 0.000 0.461 442 S N 0.094 115.627 115.700 -0.279 0.000 2.368 442 S HA -0.180 4.290 4.470 0.000 0.000 0.224 442 S C 1.855 176.342 174.600 -0.188 0.000 1.029 442 S CA 1.368 59.447 58.200 -0.201 0.000 0.988 442 S CB -0.263 62.861 63.200 -0.127 0.000 0.838 442 S HN 0.711 nan 8.310 nan 0.000 0.462 443 E N 1.431 121.528 120.200 -0.171 0.000 2.338 443 E HA -0.066 4.284 4.350 0.000 0.000 0.197 443 E C 2.013 178.551 176.600 -0.103 0.000 1.007 443 E CA 1.064 57.397 56.400 -0.111 0.000 0.849 443 E CB -0.129 29.526 29.700 -0.076 0.000 0.774 443 E HN 0.606 nan 8.360 nan 0.000 0.506 444 S N -0.838 114.758 115.700 -0.174 0.000 2.528 444 S HA 0.145 4.616 4.470 0.000 0.000 0.219 444 S C 1.737 176.279 174.600 -0.098 0.000 0.985 444 S CA 0.427 58.564 58.200 -0.106 0.000 0.914 444 S CB 0.440 63.568 63.200 -0.121 0.000 0.776 444 S HN 0.354 nan 8.310 nan 0.000 0.526 445 G N 0.380 109.102 108.800 -0.129 0.000 2.199 445 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 445 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 445 G C 0.797 175.644 174.900 -0.088 0.000 0.982 445 G CA 0.288 45.335 45.100 -0.089 0.000 0.632 445 G HN 0.584 nan 8.290 nan 0.000 0.529 446 V N -0.200 119.626 119.914 -0.146 0.000 2.358 446 V HA 0.072 4.193 4.120 0.000 0.000 0.246 446 V C 1.138 177.241 176.094 0.015 0.000 1.047 446 V CA 2.430 64.659 62.300 -0.119 0.000 1.035 446 V CB -0.136 31.540 31.823 -0.244 0.000 0.658 446 V HN 0.703 nan 8.190 nan 0.000 0.452 447 H N -0.553 118.418 119.070 -0.165 0.000 3.021 447 H HA 0.363 4.920 4.556 0.000 0.000 0.293 447 H C 1.118 176.340 175.328 -0.177 0.000 1.244 447 H CA -0.694 55.289 56.048 -0.108 0.000 1.596 447 H CB 0.471 30.182 29.762 -0.084 0.000 1.720 447 H HN -0.078 nan 8.280 nan 0.000 0.537 448 R N 2.178 122.378 120.500 -0.499 0.000 2.094 448 R HA -0.032 4.309 4.340 0.000 0.000 0.239 448 R C -1.392 174.649 176.300 -0.431 0.000 1.137 448 R CA 0.526 56.333 56.100 -0.489 0.000 0.943 448 R CB -1.944 27.970 30.300 -0.643 0.000 0.850 448 R HN 0.456 nan 8.270 nan 0.000 0.433 449 P HA -0.037 nan 4.420 nan 0.000 0.267 449 P C 0.334 177.565 177.300 -0.115 0.000 1.200 449 P CA 0.619 63.538 63.100 -0.301 0.000 0.772 449 P CB 0.200 31.712 31.700 -0.315 0.000 0.855 450 H N 0.925 119.936 119.070 -0.098 0.000 2.622 450 H HA 0.182 4.738 4.556 0.000 0.000 0.269 450 H C 0.565 175.905 175.328 0.019 0.000 0.977 450 H CA 0.325 56.352 56.048 -0.036 0.000 1.179 450 H CB -0.300 29.432 29.762 -0.049 0.000 1.458 450 H HN 0.100 nan 8.280 nan 0.000 0.531 451 V N 0.599 120.337 119.914 -0.293 0.000 3.161 451 V HA 0.352 4.472 4.120 0.000 0.000 0.221 451 V C 1.362 177.442 176.094 -0.023 0.000 1.296 451 V CA 0.396 62.602 62.300 -0.155 0.000 1.306 451 V CB -0.438 31.234 31.823 -0.252 0.000 1.171 451 V HN 0.486 nan 8.190 nan 0.000 0.513 452 A N 0.941 123.737 122.820 -0.040 0.000 2.561 452 A HA 0.367 4.688 4.320 0.000 0.000 0.234 452 A C 1.592 179.289 177.584 0.187 0.000 1.055 452 A CA 0.778 52.849 52.037 0.056 0.000 0.756 452 A CB -0.014 19.001 19.000 0.025 0.000 0.986 452 A HN 0.574 nan 8.150 nan 0.000 0.505 453 G N 1.098 110.002 108.800 0.174 0.000 2.511 453 G HA2 0.247 4.208 3.960 0.000 0.000 0.217 453 G HA3 0.247 4.208 3.960 0.000 0.000 0.217 453 G C 0.439 175.480 174.900 0.235 0.000 1.133 453 G CA 0.365 45.586 45.100 0.201 0.000 0.792 453 G HN 0.647 nan 8.290 nan 0.000 0.539 454 I N -0.347 120.352 120.570 0.216 0.000 2.509 454 I HA 0.289 4.459 4.170 0.000 0.000 0.293 454 I C -0.955 175.280 176.117 0.195 0.000 1.020 454 I CA -0.883 60.521 61.300 0.174 0.000 1.088 454 I CB 2.336 40.360 38.000 0.039 0.000 1.267 454 I HN 0.042 nan 8.210 nan 0.000 0.430 455 H N 5.080 124.193 119.070 0.071 0.000 2.551 455 H HA 0.691 5.247 4.556 0.000 0.000 0.321 455 H C -0.783 174.494 175.328 -0.084 0.000 1.028 455 H CA -0.472 55.563 56.048 -0.022 0.000 1.215 455 H CB 1.489 31.218 29.762 -0.054 0.000 1.414 455 H HN 0.840 nan 8.280 nan 0.000 0.480 456 G N 3.981 112.614 108.800 -0.278 0.000 2.623 456 G HA2 0.333 4.294 3.960 0.000 0.000 0.290 456 G HA3 0.333 4.294 3.960 0.000 0.000 0.290 456 G C -1.622 173.114 174.900 -0.274 0.000 1.437 456 G CA -0.975 43.833 45.100 -0.486 0.000 0.798 456 G HN 0.581 nan 8.290 nan 0.000 0.488 457 R N 0.459 120.793 120.500 -0.277 0.000 2.480 457 R HA 0.390 4.731 4.340 0.000 0.000 0.306 457 R C 1.534 177.769 176.300 -0.108 0.000 0.958 457 R CA -0.053 55.979 56.100 -0.113 0.000 0.861 457 R CB 1.892 32.178 30.300 -0.024 0.000 1.171 457 R HN 0.722 nan 8.270 nan 0.000 0.445 458 S N 1.613 117.267 115.700 -0.078 0.000 2.428 458 S HA -0.258 4.212 4.470 0.000 0.000 0.240 458 S C 1.065 175.628 174.600 -0.061 0.000 1.036 458 S CA 1.821 59.977 58.200 -0.074 0.000 1.009 458 S CB -0.157 63.011 63.200 -0.053 0.000 0.803 458 S HN 0.675 nan 8.310 nan 0.000 0.486 459 N N 0.071 118.749 118.700 -0.038 0.000 2.351 459 N HA 0.281 5.022 4.740 0.000 0.000 0.254 459 N C 0.077 175.591 175.510 0.006 0.000 1.241 459 N CA 0.153 53.192 53.050 -0.019 0.000 0.883 459 N CB 0.869 39.352 38.487 -0.006 0.000 1.202 459 N HN 0.363 nan 8.380 nan 0.000 0.512 460 D N -1.420 118.981 120.400 0.003 0.000 2.954 460 D HA 0.362 5.003 4.640 0.000 0.000 0.266 460 D C 0.519 176.879 176.300 0.100 0.000 1.277 460 D CA 1.178 55.229 54.000 0.085 0.000 1.130 460 D CB 0.670 41.553 40.800 0.138 0.000 1.440 460 D HN 0.199 nan 8.370 nan 0.000 0.427 461 G N -0.271 108.485 108.800 -0.072 0.000 2.369 461 G HA2 0.473 4.433 3.960 0.000 0.000 0.293 461 G HA3 0.473 4.433 3.960 0.000 0.000 0.293 461 G C -1.509 173.101 174.900 -0.484 0.000 1.301 461 G CA -0.107 44.920 45.100 -0.122 0.000 0.913 461 G HN 0.483 nan 8.290 nan 0.000 0.540 462 A N -0.979 121.604 122.820 -0.394 0.000 2.305 462 A HA 0.768 5.088 4.320 0.000 0.000 0.322 462 A C 0.142 177.424 177.584 -0.502 0.000 1.187 462 A CA -0.429 51.294 52.037 -0.523 0.000 0.825 462 A CB 0.711 19.537 19.000 -0.290 0.000 1.164 462 A HN 0.990 nan 8.150 nan 0.000 0.498 463 Y N 1.488 121.683 120.300 -0.174 0.000 2.476 463 Y HA 0.216 4.766 4.550 0.000 0.000 0.283 463 Y C 1.189 177.126 175.900 0.062 0.000 1.109 463 Y CA 0.627 58.644 58.100 -0.138 0.000 1.246 463 Y CB 0.139 38.432 38.460 -0.279 0.000 1.068 463 Y HN 0.767 nan 8.280 nan 0.000 0.552 464 S N -0.140 115.686 115.700 0.211 0.000 2.595 464 S HA 0.695 5.166 4.470 0.000 0.000 0.270 464 S C -1.519 173.193 174.600 0.187 0.000 1.145 464 S CA -1.054 57.294 58.200 0.247 0.000 0.825 464 S CB 1.609 65.045 63.200 0.392 0.000 1.107 464 S HN 0.180 nan 8.310 nan 0.000 0.461 465 L N -1.029 120.175 121.223 -0.031 0.000 2.469 465 L HA 1.014 5.354 4.340 0.000 0.000 0.256 465 L C -0.938 175.704 176.870 -0.380 0.000 1.006 465 L CA -1.027 53.670 54.840 -0.238 0.000 0.832 465 L CB 1.392 43.176 42.059 -0.459 0.000 1.421 465 L HN 1.137 nan 8.230 nan 0.000 0.410 466 V N 1.725 121.431 119.914 -0.347 0.000 2.588 466 V HA 0.659 4.780 4.120 0.000 0.000 0.304 466 V C -1.090 174.992 176.094 -0.020 0.000 1.042 466 V CA -0.550 61.607 62.300 -0.238 0.000 0.877 466 V CB 1.865 33.515 31.823 -0.288 0.000 0.996 466 V HN 0.800 nan 8.190 nan 0.000 0.425 467 L N 6.574 127.756 121.223 -0.068 0.000 2.261 467 L HA 0.753 5.093 4.340 0.000 0.000 0.289 467 L C 0.735 177.609 176.870 0.006 0.000 1.059 467 L CA 0.355 55.193 54.840 -0.004 0.000 0.816 467 L CB 1.484 43.418 42.059 -0.208 0.000 1.191 467 L HN 0.910 nan 8.230 nan 0.000 0.431 468 A N 2.516 125.369 122.820 0.054 0.000 2.568 468 A HA 0.491 4.811 4.320 0.000 0.000 0.287 468 A C 1.075 178.696 177.584 0.061 0.000 0.967 468 A CA 0.190 52.256 52.037 0.048 0.000 1.004 468 A CB 0.239 19.271 19.000 0.053 0.000 1.233 468 A HN 0.865 nan 8.150 nan 0.000 0.513 469 G N -0.660 108.185 108.800 0.074 0.000 2.283 469 G HA2 -0.192 3.768 3.960 0.000 0.000 0.280 469 G HA3 -0.192 3.768 3.960 0.000 0.000 0.280 469 G C 1.064 176.021 174.900 0.094 0.000 1.029 469 G CA 0.724 45.882 45.100 0.097 0.000 0.840 469 G HN 1.438 nan 8.290 nan 0.000 0.505 470 G N -1.490 107.382 108.800 0.120 0.000 2.603 470 G HA2 0.340 4.301 3.960 0.000 0.000 0.214 470 G HA3 0.340 4.301 3.960 0.000 0.000 0.214 470 G C 0.262 175.169 174.900 0.013 0.000 1.140 470 G CA 0.261 45.418 45.100 0.095 0.000 0.800 470 G HN 0.456 nan 8.290 nan 0.000 0.533 471 Y N 0.832 121.107 120.300 -0.041 0.000 2.338 471 Y HA 0.226 4.777 4.550 0.001 0.000 0.328 471 Y C 1.331 177.212 175.900 -0.032 0.000 0.965 471 Y CA -1.626 56.443 58.100 -0.051 0.000 1.208 471 Y CB 1.429 39.822 38.460 -0.112 0.000 1.132 471 Y HN 0.302 nan 8.280 nan 0.000 0.469 472 E N 0.352 120.589 120.200 0.062 0.000 2.273 472 E HA -0.265 4.085 4.350 0.000 0.000 0.198 472 E C 0.017 176.637 176.600 0.033 0.000 1.002 472 E CA 1.835 58.254 56.400 0.031 0.000 0.828 472 E CB 0.140 29.842 29.700 0.002 0.000 0.747 472 E HN 0.624 nan 8.360 nan 0.000 0.491 473 D N 1.385 121.828 120.400 0.072 0.000 2.355 473 D HA -0.000 4.640 4.640 0.000 0.000 0.218 473 D C -0.163 176.171 176.300 0.058 0.000 1.004 473 D CA 0.340 54.374 54.000 0.057 0.000 0.880 473 D CB -0.045 40.791 40.800 0.060 0.000 0.911 473 D HN 0.187 nan 8.370 nan 0.000 0.528 474 D N 0.403 120.840 120.400 0.061 0.000 2.399 474 D HA 0.114 4.755 4.640 0.000 0.000 0.241 474 D C 0.116 176.480 176.300 0.106 0.000 1.133 474 D CA 0.210 54.258 54.000 0.080 0.000 0.890 474 D CB 1.889 42.726 40.800 0.061 0.000 1.201 474 D HN -0.220 nan 8.370 nan 0.000 0.432 475 V N 2.226 122.238 119.914 0.162 0.000 2.524 475 V HA 0.135 4.255 4.120 0.000 0.000 0.297 475 V C -0.517 175.694 176.094 0.194 0.000 1.035 475 V CA -0.895 61.495 62.300 0.152 0.000 0.867 475 V CB 2.028 33.939 31.823 0.146 0.000 1.004 475 V HN 0.396 nan 8.190 nan 0.000 0.426 476 D N 3.373 123.857 120.400 0.140 0.000 2.280 476 D HA 0.397 5.037 4.640 0.000 0.000 0.236 476 D C 0.085 176.423 176.300 0.063 0.000 1.082 476 D CA -0.229 53.824 54.000 0.090 0.000 0.834 476 D CB 1.413 42.228 40.800 0.025 0.000 1.100 476 D HN 0.588 nan 8.370 nan 0.000 0.486 477 N N 1.770 120.443 118.700 -0.044 0.000 2.365 477 N HA 0.328 5.068 4.740 0.000 0.000 0.257 477 N C 0.888 176.025 175.510 -0.623 0.000 1.287 477 N CA 0.013 52.970 53.050 -0.154 0.000 0.882 477 N CB 1.441 39.973 38.487 0.075 0.000 1.250 477 N HN 0.588 nan 8.380 nan 0.000 0.507 478 G N 1.753 109.851 108.800 -1.169 0.000 4.163 478 G HA2 -0.410 3.550 3.960 0.000 0.000 0.300 478 G HA3 -0.410 3.550 3.960 0.000 0.000 0.300 478 G C 0.837 175.820 174.900 0.139 0.000 1.488 478 G CA 0.293 44.747 45.100 -1.077 0.000 1.052 478 G HN 0.349 nan 8.290 nan 0.000 0.687 479 N N 0.811 119.689 118.700 0.297 0.000 2.515 479 N HA 0.158 4.898 4.740 0.000 0.000 0.185 479 N C -0.152 175.431 175.510 0.121 0.000 1.109 479 N CA 0.986 54.196 53.050 0.267 0.000 0.903 479 N CB 0.055 38.621 38.487 0.133 0.000 0.969 479 N HN 0.533 nan 8.380 nan 0.000 0.450 480 Y N -0.546 119.893 120.300 0.232 0.000 2.524 480 Y HA 0.433 4.983 4.550 0.000 0.000 0.347 480 Y C -0.670 175.373 175.900 0.238 0.000 1.005 480 Y CA -1.346 56.852 58.100 0.164 0.000 1.025 480 Y CB 1.550 40.041 38.460 0.052 0.000 1.275 480 Y HN -0.105 nan 8.280 nan 0.000 0.460 481 F N -1.584 118.488 119.950 0.203 0.000 2.703 481 F HA 0.721 5.248 4.527 0.000 0.000 0.308 481 F C -1.517 174.389 175.800 0.177 0.000 1.126 481 F CA -1.030 57.040 58.000 0.116 0.000 0.959 481 F CB 1.363 40.363 39.000 -0.000 0.000 1.297 481 F HN 0.241 nan 8.300 nan 0.000 0.441 482 T N 2.683 117.461 114.554 0.373 0.000 2.788 482 T HA 0.313 4.664 4.350 0.000 0.000 0.296 482 T C -1.425 173.507 174.700 0.387 0.000 1.009 482 T CA -0.284 61.989 62.100 0.289 0.000 0.949 482 T CB 0.242 69.269 68.868 0.265 0.000 0.946 482 T HN 0.593 nan 8.240 nan 0.000 0.453 483 Y N 2.495 122.939 120.300 0.240 0.000 2.320 483 Y HA 0.476 5.026 4.550 0.001 0.000 0.324 483 Y C 0.650 176.662 175.900 0.187 0.000 1.190 483 Y CA -0.348 57.904 58.100 0.253 0.000 1.215 483 Y CB 1.063 39.678 38.460 0.258 0.000 1.221 483 Y HN 0.509 nan 8.280 nan 0.000 0.486 484 T N 3.737 118.096 114.554 -0.325 0.000 2.895 484 T HA 0.516 4.866 4.350 0.000 0.000 0.283 484 T C 0.226 174.755 174.700 -0.285 0.000 1.014 484 T CA -0.336 61.636 62.100 -0.212 0.000 1.037 484 T CB 1.181 69.909 68.868 -0.233 0.000 1.006 484 T HN 0.929 nan 8.240 nan 0.000 0.468 485 G N 1.421 110.253 108.800 0.054 0.000 2.651 485 G HA2 0.463 4.423 3.960 0.000 0.000 0.260 485 G HA3 0.463 4.423 3.960 0.000 0.000 0.260 485 G C 0.122 174.864 174.900 -0.264 0.000 1.216 485 G CA -0.589 44.552 45.100 0.069 0.000 0.913 485 G HN 0.827 nan 8.290 nan 0.000 0.535 486 S N -1.390 114.212 115.700 -0.164 0.000 2.690 486 S HA 0.880 5.350 4.470 0.000 0.000 0.291 486 S C 0.486 175.146 174.600 0.100 0.000 1.138 486 S CA 0.302 58.430 58.200 -0.121 0.000 1.013 486 S CB 1.421 64.593 63.200 -0.046 0.000 1.053 486 S HN 2.504 nan 8.310 nan 0.000 0.539 487 G N -0.152 108.774 108.800 0.211 0.000 2.526 487 G HA2 0.396 4.357 3.960 0.000 0.000 0.250 487 G HA3 0.396 4.357 3.960 0.000 0.000 0.250 487 G C 0.559 175.538 174.900 0.132 0.000 1.289 487 G CA 0.161 45.345 45.100 0.141 0.000 0.947 487 G HN 2.443 nan 8.290 nan 0.000 0.517 488 G N -1.167 107.669 108.800 0.061 0.000 2.198 488 G HA2 -0.054 3.907 3.960 0.000 0.000 0.260 488 G HA3 -0.054 3.907 3.960 0.000 0.000 0.260 488 G C 0.294 175.144 174.900 -0.084 0.000 1.025 488 G CA 1.780 46.876 45.100 -0.007 0.000 0.769 488 G HN 1.110 nan 8.290 nan 0.000 0.507 489 R N -0.600 119.869 120.500 -0.052 0.000 2.744 489 R HA 0.511 4.851 4.340 0.000 0.000 0.279 489 R C -1.425 174.835 176.300 -0.067 0.000 0.977 489 R CA -0.960 55.091 56.100 -0.082 0.000 0.906 489 R CB 1.409 31.673 30.300 -0.060 0.000 1.197 489 R HN 0.149 nan 8.270 nan 0.000 0.463 490 D N 2.632 122.985 120.400 -0.078 0.000 2.396 490 D HA 0.157 4.797 4.640 0.000 0.000 0.225 490 D C 0.143 176.419 176.300 -0.039 0.000 1.121 490 D CA -0.289 53.679 54.000 -0.054 0.000 0.853 490 D CB 0.800 41.565 40.800 -0.058 0.000 1.043 490 D HN 0.442 nan 8.370 nan 0.000 0.500 491 L N 2.636 123.843 121.223 -0.026 0.000 2.653 491 L HA 0.152 4.493 4.340 0.000 0.000 0.231 491 L C 0.785 177.647 176.870 -0.014 0.000 1.153 491 L CA -0.386 54.443 54.840 -0.019 0.000 0.933 491 L CB -0.450 41.602 42.059 -0.011 0.000 1.175 491 L HN 0.338 nan 8.230 nan 0.000 0.473 492 S N 0.137 115.828 115.700 -0.014 0.000 2.560 492 S HA 0.371 4.842 4.470 0.000 0.000 0.284 492 S C 1.158 175.752 174.600 -0.009 0.000 1.327 492 S CA 0.288 58.482 58.200 -0.010 0.000 1.055 492 S CB 1.153 64.347 63.200 -0.010 0.000 0.868 492 S HN 0.518 nan 8.310 nan 0.000 0.506 493 G N 1.505 110.302 108.800 -0.006 0.000 2.141 493 G HA2 -0.234 3.726 3.960 0.000 0.000 0.195 493 G HA3 -0.234 3.726 3.960 0.000 0.000 0.195 493 G C 0.128 175.026 174.900 -0.003 0.000 1.012 493 G CA -0.155 44.942 45.100 -0.004 0.000 0.696 493 G HN 1.500 nan 8.290 nan 0.000 0.508 494 N N -0.743 117.955 118.700 -0.002 0.000 2.688 494 N HA -0.173 4.567 4.740 0.000 0.000 0.258 494 N C 0.417 175.926 175.510 -0.001 0.000 1.016 494 N CA 1.981 55.031 53.050 -0.001 0.000 0.747 494 N CB -0.749 37.739 38.487 0.002 0.000 0.895 494 N HN 0.941 nan 8.380 nan 0.000 0.543 495 K N 0.109 120.506 120.400 -0.004 0.000 2.245 495 K HA 0.483 4.803 4.320 0.000 0.000 0.234 495 K C 1.024 177.620 176.600 -0.006 0.000 1.021 495 K CA -0.895 55.389 56.287 -0.006 0.000 0.898 495 K CB 1.088 33.580 32.500 -0.012 0.000 1.163 495 K HN 0.017 nan 8.250 nan 0.000 0.459 496 R N -0.203 120.294 120.500 -0.007 0.000 2.435 496 R HA 0.208 4.548 4.340 0.000 0.000 0.221 496 R C 0.066 176.363 176.300 -0.005 0.000 0.885 496 R CA 0.378 56.475 56.100 -0.005 0.000 1.018 496 R CB 1.103 31.401 30.300 -0.003 0.000 1.259 496 R HN 0.591 nan 8.270 nan 0.000 0.597 497 T N 0.062 114.605 114.554 -0.019 0.000 2.864 497 T HA 0.819 5.169 4.350 0.000 0.000 0.299 497 T C -1.320 173.342 174.700 -0.063 0.000 1.166 497 T CA -0.270 61.804 62.100 -0.044 0.000 1.007 497 T CB 2.513 71.354 68.868 -0.045 0.000 1.219 497 T HN 0.236 nan 8.240 nan 0.000 0.506 498 A N 0.254 123.011 122.820 -0.105 0.000 2.456 498 A HA 0.790 5.111 4.320 0.000 0.000 0.294 498 A C -0.335 177.162 177.584 -0.146 0.000 1.057 498 A CA -0.346 51.631 52.037 -0.100 0.000 0.623 498 A CB 0.163 19.118 19.000 -0.076 0.000 1.338 498 A HN 1.156 nan 8.150 nan 0.000 0.464 499 G N -0.304 108.429 108.800 -0.112 0.000 2.537 499 G HA2 0.513 4.473 3.960 0.000 0.000 0.273 499 G HA3 0.513 4.473 3.960 0.000 0.000 0.273 499 G C -0.526 174.297 174.900 -0.129 0.000 1.189 499 G CA -0.339 44.693 45.100 -0.113 0.000 0.881 499 G HN 0.612 nan 8.290 nan 0.000 0.535 500 Q N -0.337 119.398 119.800 -0.108 0.000 2.337 500 Q HA 0.188 4.528 4.340 0.000 0.000 0.270 500 Q C 0.883 176.659 176.000 -0.373 0.000 1.002 500 Q CA 0.443 56.147 55.803 -0.165 0.000 0.888 500 Q CB 1.316 30.052 28.738 -0.005 0.000 1.222 500 Q HN 0.675 nan 8.270 nan 0.000 0.400 501 S N -0.946 114.353 115.700 -0.667 0.000 2.911 501 S HA 0.292 4.762 4.470 0.000 0.000 0.261 501 S C 0.016 173.915 174.600 -1.168 0.000 1.021 501 S CA 0.120 57.774 58.200 -0.911 0.000 1.222 501 S CB 0.315 63.309 63.200 -0.344 0.000 1.171 501 S HN 0.549 nan 8.310 nan 0.000 0.669 502 S N 0.125 115.180 115.700 -1.075 0.000 2.595 502 S HA 0.557 5.027 4.470 0.000 0.000 0.270 502 S C -2.069 172.429 174.600 -0.169 0.000 1.145 502 S CA -0.827 57.085 58.200 -0.479 0.000 0.825 502 S CB 0.622 63.703 63.200 -0.197 0.000 1.107 502 S HN 0.000 nan 8.310 nan 0.000 0.461 503 D N 1.621 122.060 120.400 0.065 0.000 2.382 503 D HA 0.270 4.911 4.640 0.000 0.000 0.240 503 D C 0.164 176.525 176.300 0.101 0.000 1.146 503 D CA 0.287 54.359 54.000 0.120 0.000 0.897 503 D CB 0.429 41.304 40.800 0.125 0.000 1.197 503 D HN 0.501 nan 8.370 nan 0.000 0.432 504 Q N 0.970 120.856 119.800 0.143 0.000 2.212 504 Q HA 0.469 4.810 4.340 0.000 0.000 0.238 504 Q C -0.435 175.763 176.000 0.330 0.000 0.955 504 Q CA -0.544 55.391 55.803 0.220 0.000 0.906 504 Q CB 1.266 30.178 28.738 0.290 0.000 1.215 504 Q HN 0.119 nan 8.270 nan 0.000 0.478 505 K N 0.582 121.163 120.400 0.301 0.000 2.385 505 K HA 0.334 4.654 4.320 0.000 0.000 0.248 505 K C -1.133 175.498 176.600 0.052 0.000 0.955 505 K CA -0.750 55.703 56.287 0.277 0.000 0.816 505 K CB 1.279 33.864 32.500 0.141 0.000 1.250 505 K HN 0.268 nan 8.250 nan 0.000 0.434 506 L N 2.667 123.820 121.223 -0.117 0.000 2.437 506 L HA 0.213 4.553 4.340 0.000 0.000 0.243 506 L C -0.686 176.050 176.870 -0.222 0.000 1.346 506 L CA 0.558 55.103 54.840 -0.492 0.000 1.233 506 L CB -1.204 40.447 42.059 -0.680 0.000 1.436 506 L HN 0.786 nan 8.230 nan 0.000 0.416 507 T N -2.179 112.291 114.554 -0.139 0.000 2.864 507 T HA 0.576 4.927 4.350 0.000 0.000 0.289 507 T C 0.582 175.233 174.700 -0.082 0.000 1.082 507 T CA -0.688 61.361 62.100 -0.084 0.000 1.009 507 T CB 1.525 70.375 68.868 -0.031 0.000 1.234 507 T HN 0.285 nan 8.240 nan 0.000 0.526 508 N N 1.314 119.976 118.700 -0.064 0.000 1.127 508 N HA -0.271 4.470 4.740 0.000 0.000 0.124 508 N C 1.078 176.536 175.510 -0.087 0.000 0.690 508 N CA 1.669 54.684 53.050 -0.059 0.000 0.874 508 N CB -1.442 37.026 38.487 -0.033 0.000 1.192 508 N HN 0.778 nan 8.380 nan 0.000 0.573 509 N N 1.809 120.465 118.700 -0.074 0.000 2.104 509 N HA -0.068 4.672 4.740 0.000 0.000 0.190 509 N C 1.357 176.781 175.510 -0.143 0.000 1.024 509 N CA 1.533 54.524 53.050 -0.099 0.000 0.853 509 N CB -0.737 37.716 38.487 -0.055 0.000 1.008 509 N HN 0.496 nan 8.380 nan 0.000 0.424 510 N N 0.469 119.100 118.700 -0.116 0.000 2.149 510 N HA -0.135 4.605 4.740 0.000 0.000 0.188 510 N C 1.860 177.244 175.510 -0.210 0.000 1.019 510 N CA 0.487 53.465 53.050 -0.119 0.000 0.857 510 N CB 0.002 38.429 38.487 -0.101 0.000 0.997 510 N HN 0.272 nan 8.380 nan 0.000 0.426 511 R N 1.155 121.522 120.500 -0.222 0.000 2.073 511 R HA -0.001 4.339 4.340 0.000 0.000 0.229 511 R C 2.237 178.402 176.300 -0.225 0.000 1.120 511 R CA 1.091 57.047 56.100 -0.241 0.000 0.967 511 R CB -0.149 30.046 30.300 -0.175 0.000 0.862 511 R HN 0.135 nan 8.270 nan 0.000 0.436 512 A N 1.366 124.065 122.820 -0.202 0.000 1.883 512 A HA -0.197 4.124 4.320 0.000 0.000 0.217 512 A C 2.025 179.459 177.584 -0.251 0.000 1.186 512 A CA 1.354 53.262 52.037 -0.215 0.000 0.624 512 A CB -0.640 18.220 19.000 -0.233 0.000 0.822 512 A HN 0.380 nan 8.150 nan 0.000 0.444 513 L N -0.402 120.638 121.223 -0.305 0.000 2.093 513 L HA 0.012 4.352 4.340 0.000 0.000 0.208 513 L C 2.608 179.290 176.870 -0.314 0.000 1.085 513 L CA 1.991 56.608 54.840 -0.372 0.000 0.755 513 L CB -0.758 40.907 42.059 -0.658 0.000 0.904 513 L HN 0.340 nan 8.230 nan 0.000 0.435 514 A N -0.877 121.740 122.820 -0.337 0.000 2.015 514 A HA -0.114 4.206 4.320 0.000 0.000 0.219 514 A C 2.211 179.543 177.584 -0.420 0.000 1.163 514 A CA 1.476 53.119 52.037 -0.657 0.000 0.646 514 A CB -0.759 17.615 19.000 -1.044 0.000 0.806 514 A HN 0.489 nan 8.150 nan 0.000 0.448 515 L N -0.596 120.480 121.223 -0.244 0.000 2.275 515 L HA -0.145 4.196 4.340 0.000 0.000 0.215 515 L C 1.876 178.700 176.870 -0.076 0.000 1.119 515 L CA 0.848 55.612 54.840 -0.126 0.000 0.790 515 L CB -0.468 41.530 42.059 -0.102 0.000 0.919 515 L HN 0.370 nan 8.230 nan 0.000 0.443 516 N N -0.890 117.758 118.700 -0.087 0.000 2.331 516 N HA -0.096 4.644 4.740 0.000 0.000 0.180 516 N C 0.749 176.276 175.510 0.028 0.000 1.019 516 N CA 0.374 53.396 53.050 -0.046 0.000 0.881 516 N CB -0.220 38.243 38.487 -0.039 0.000 0.972 516 N HN 0.230 nan 8.380 nan 0.000 0.435 517 C N 1.741 121.082 119.300 0.069 0.000 2.634 517 C HA -0.032 4.429 4.460 0.000 0.000 0.418 517 C C 0.855 175.966 174.990 0.203 0.000 1.373 517 C CA -0.601 58.533 59.018 0.193 0.000 1.756 517 C CB -1.084 26.852 27.740 0.327 0.000 2.589 517 C HN 0.498 nan 8.230 nan 0.000 0.602 518 H N 4.388 123.519 119.070 0.102 0.000 3.460 518 H HA 0.319 4.875 4.556 0.001 0.000 0.238 518 H C 0.109 175.489 175.328 0.087 0.000 1.752 518 H CA 0.520 56.605 56.048 0.063 0.000 1.503 518 H CB -0.235 29.552 29.762 0.042 0.000 1.830 518 H HN 0.756 nan 8.280 nan 0.000 0.614 519 S N 3.935 119.635 115.700 -0.000 0.000 2.586 519 S HA 0.231 4.701 4.470 0.000 0.000 0.277 519 S C -2.878 171.745 174.600 0.039 0.000 1.131 519 S CA -1.064 57.122 58.200 -0.024 0.000 0.848 519 S CB 1.251 64.494 63.200 0.071 0.000 1.091 519 S HN 0.407 nan 8.310 nan 0.000 0.453 520 P HA 0.254 nan 4.420 nan 0.000 0.268 520 P C -0.422 176.938 177.300 0.100 0.000 1.204 520 P CA -0.350 62.773 63.100 0.040 0.000 0.768 520 P CB 0.114 31.826 31.700 0.019 0.000 0.842 521 I N 2.994 123.619 120.570 0.092 0.000 2.821 521 I HA -0.009 4.161 4.170 0.000 0.000 0.294 521 I C -0.029 176.177 176.117 0.149 0.000 1.210 521 I CA 0.755 62.135 61.300 0.133 0.000 1.430 521 I CB -0.395 37.629 38.000 0.041 0.000 1.356 521 I HN 0.249 nan 8.210 nan 0.000 0.563 522 N N 5.622 124.466 118.700 0.239 0.000 2.410 522 N HA 0.129 4.870 4.740 0.000 0.000 0.287 522 N C 0.350 175.986 175.510 0.209 0.000 1.044 522 N CA -0.405 52.742 53.050 0.162 0.000 0.881 522 N CB 1.647 40.192 38.487 0.096 0.000 1.405 522 N HN 0.680 nan 8.380 nan 0.000 0.490 523 E N 2.249 122.553 120.200 0.173 0.000 2.396 523 E HA -0.080 4.271 4.350 0.000 0.000 0.200 523 E C 0.365 177.188 176.600 0.371 0.000 1.023 523 E CA 1.535 58.076 56.400 0.235 0.000 0.857 523 E CB 0.262 30.061 29.700 0.165 0.000 0.775 523 E HN 0.531 nan 8.360 nan 0.000 0.525 524 K N -1.235 119.321 120.400 0.260 0.000 2.358 524 K HA 0.317 4.637 4.320 0.000 0.000 0.200 524 K C 0.110 176.810 176.600 0.167 0.000 1.030 524 K CA 0.322 56.729 56.287 0.200 0.000 1.097 524 K CB 1.355 33.909 32.500 0.090 0.000 0.862 524 K HN 0.149 nan 8.250 nan 0.000 0.534 525 G N 0.726 109.618 108.800 0.154 0.000 2.497 525 G HA2 0.250 4.210 3.960 0.000 0.000 0.686 525 G HA3 0.250 4.210 3.960 0.000 0.000 0.686 525 G C -1.449 173.216 174.900 -0.392 0.000 1.288 525 G CA -0.663 44.320 45.100 -0.194 0.000 0.899 525 G HN 0.285 nan 8.290 nan 0.000 0.608 526 A N -0.219 122.180 122.820 -0.702 0.000 2.601 526 A HA 0.911 5.231 4.320 0.000 0.000 0.291 526 A C -0.726 176.778 177.584 -0.133 0.000 1.075 526 A CA 0.357 52.213 52.037 -0.302 0.000 0.671 526 A CB 1.777 20.701 19.000 -0.126 0.000 1.277 526 A HN 1.307 nan 8.150 nan 0.000 0.417 527 E N 0.085 120.286 120.200 0.000 0.000 2.266 527 E HA 0.654 5.004 4.350 0.000 0.000 0.268 527 E C -0.337 176.332 176.600 0.114 0.000 0.879 527 E CA -0.757 55.687 56.400 0.072 0.000 0.762 527 E CB 2.097 31.816 29.700 0.033 0.000 1.199 527 E HN 1.147 nan 8.360 nan 0.000 0.422 528 A N 2.453 125.380 122.820 0.179 0.000 2.388 528 A HA 0.466 4.787 4.320 0.000 0.000 0.257 528 A C 0.076 177.774 177.584 0.190 0.000 1.095 528 A CA 0.235 52.397 52.037 0.208 0.000 0.791 528 A CB 0.538 19.725 19.000 0.311 0.000 1.029 528 A HN 0.708 nan 8.150 nan 0.000 0.489 529 E N 2.385 122.673 120.200 0.147 0.000 1.861 529 E HA 0.454 4.804 4.350 0.000 0.000 0.263 529 E C -0.141 176.626 176.600 0.278 0.000 1.137 529 E CA 0.016 56.499 56.400 0.139 0.000 0.944 529 E CB -0.216 29.496 29.700 0.021 0.000 1.092 529 E HN 1.050 nan 8.360 nan 0.000 0.420 530 D N 1.548 122.096 120.400 0.247 0.000 3.975 530 D HA -0.168 4.472 4.640 0.000 0.000 0.251 530 D C 0.831 177.201 176.300 0.118 0.000 1.046 530 D CA 0.833 54.935 54.000 0.171 0.000 1.135 530 D CB -1.320 39.522 40.800 0.070 0.000 0.911 530 D HN 0.697 nan 8.370 nan 0.000 0.415 531 W N 4.008 125.357 121.300 0.082 0.000 2.331 531 W HA -0.169 4.491 4.660 0.000 0.000 0.291 531 W C 1.488 178.007 176.519 -0.001 0.000 1.214 531 W CA 1.245 58.629 57.345 0.065 0.000 1.228 531 W CB -1.063 28.436 29.460 0.065 0.000 1.135 531 W HN 0.380 nan 8.180 nan 0.000 0.537 532 R N 0.891 120.717 120.500 -1.123 0.000 2.241 532 R HA -0.115 4.225 4.340 0.000 0.000 0.224 532 R C 2.171 178.165 176.300 -0.509 0.000 1.101 532 R CA 1.473 56.974 56.100 -0.998 0.000 0.995 532 R CB -0.384 29.282 30.300 -1.056 0.000 0.870 532 R HN 0.407 nan 8.270 nan 0.000 0.463 533 Q N -0.005 119.525 119.800 -0.451 0.000 2.432 533 Q HA 0.062 4.403 4.340 0.000 0.000 0.205 533 Q C 0.909 176.639 176.000 -0.450 0.000 0.945 533 Q CA 0.139 55.634 55.803 -0.513 0.000 0.924 533 Q CB 0.557 28.809 28.738 -0.809 0.000 1.016 533 Q HN 0.296 nan 8.270 nan 0.000 0.503 534 G N 0.908 109.567 108.800 -0.235 0.000 2.653 534 G HA2 0.079 4.039 3.960 0.000 0.000 0.265 534 G HA3 0.079 4.039 3.960 0.000 0.000 0.265 534 G C -0.528 174.286 174.900 -0.144 0.000 1.237 534 G CA -0.564 44.484 45.100 -0.087 0.000 0.946 534 G HN 0.067 nan 8.290 nan 0.000 0.522 535 K N 1.410 121.714 120.400 -0.161 0.000 2.270 535 K HA 0.211 4.531 4.320 0.000 0.000 0.276 535 K C -2.150 174.391 176.600 -0.099 0.000 1.023 535 K CA -1.127 54.992 56.287 -0.280 0.000 0.955 535 K CB 1.108 33.293 32.500 -0.525 0.000 0.975 535 K HN 0.311 nan 8.250 nan 0.000 0.471 536 P HA 0.083 nan 4.420 nan 0.000 0.279 536 P C -0.792 176.631 177.300 0.205 0.000 1.239 536 P CA -0.331 62.825 63.100 0.094 0.000 0.789 536 P CB 0.968 32.720 31.700 0.086 0.000 0.933 537 V N 4.532 124.566 119.914 0.199 0.000 2.444 537 V HA 0.331 4.451 4.120 0.000 0.000 0.294 537 V C 0.806 177.061 176.094 0.268 0.000 1.022 537 V CA -0.819 61.603 62.300 0.202 0.000 0.850 537 V CB 1.464 33.359 31.823 0.119 0.000 0.992 537 V HN 0.480 nan 8.190 nan 0.000 0.426 538 R N 2.761 123.432 120.500 0.286 0.000 2.491 538 R HA 0.534 4.874 4.340 0.000 0.000 0.283 538 R C -0.888 175.605 176.300 0.322 0.000 1.072 538 R CA -0.228 56.109 56.100 0.394 0.000 1.048 538 R CB 1.229 31.744 30.300 0.358 0.000 0.983 538 R HN 0.505 nan 8.270 nan 0.000 0.450 539 V N 4.057 124.188 119.914 0.361 0.000 2.540 539 V HA 0.343 4.463 4.120 0.000 0.000 0.302 539 V C -0.307 175.885 176.094 0.164 0.000 1.035 539 V CA -0.752 61.635 62.300 0.145 0.000 0.873 539 V CB 2.109 33.927 31.823 -0.008 0.000 0.992 539 V HN 0.432 nan 8.190 nan 0.000 0.428 540 V N 5.553 125.494 119.914 0.045 0.000 2.540 540 V HA 0.552 4.673 4.120 0.000 0.000 0.302 540 V C -0.089 175.994 176.094 -0.018 0.000 1.035 540 V CA -0.793 61.564 62.300 0.095 0.000 0.873 540 V CB 2.076 33.946 31.823 0.079 0.000 0.992 540 V HN 0.787 nan 8.190 nan 0.000 0.428 541 R N 3.348 123.866 120.500 0.030 0.000 2.338 541 R HA 0.410 4.750 4.340 0.000 0.000 0.317 541 R C -0.407 175.911 176.300 0.030 0.000 0.968 541 R CA -0.532 55.560 56.100 -0.013 0.000 0.849 541 R CB 1.458 31.754 30.300 -0.006 0.000 1.128 541 R HN 0.743 nan 8.270 nan 0.000 0.448 542 N N 3.036 121.742 118.700 0.010 0.000 2.466 542 N HA 0.054 4.795 4.740 0.000 0.000 0.294 542 N C 0.900 176.419 175.510 0.014 0.000 1.129 542 N CA -0.402 52.662 53.050 0.023 0.000 0.931 542 N CB 1.378 39.878 38.487 0.022 0.000 1.193 542 N HN 0.498 nan 8.380 nan 0.000 0.500 543 M N 2.243 121.849 119.600 0.010 0.000 2.374 543 M HA 0.053 4.533 4.480 0.000 0.000 0.264 543 M C 1.294 177.591 176.300 -0.005 0.000 1.067 543 M CA 1.418 56.718 55.300 0.001 0.000 1.103 543 M CB -0.274 32.324 32.600 -0.004 0.000 1.402 543 M HN 0.402 nan 8.290 nan 0.000 0.444 544 K N 0.857 121.259 120.400 0.002 0.000 2.209 544 K HA 0.010 4.331 4.320 0.000 0.000 0.204 544 K C 2.009 178.604 176.600 -0.009 0.000 1.048 544 K CA 1.139 57.425 56.287 -0.003 0.000 0.940 544 K CB -0.653 31.855 32.500 0.013 0.000 0.729 544 K HN 0.659 nan 8.250 nan 0.000 0.451 545 G N 0.405 109.207 108.800 0.004 0.000 2.708 545 G HA2 -0.142 3.818 3.960 0.000 0.000 0.210 545 G HA3 -0.142 3.818 3.960 0.000 0.000 0.210 545 G C 1.250 176.150 174.900 -0.001 0.000 1.141 545 G CA 0.576 45.684 45.100 0.014 0.000 0.788 545 G HN 0.392 nan 8.290 nan 0.000 0.531 546 G N 0.307 109.090 108.800 -0.027 0.000 2.534 546 G HA2 0.132 4.092 3.960 0.000 0.000 0.217 546 G HA3 0.132 4.092 3.960 0.000 0.000 0.217 546 G C 1.741 176.588 174.900 -0.089 0.000 1.128 546 G CA 1.317 46.390 45.100 -0.044 0.000 0.784 546 G HN 0.656 nan 8.290 nan 0.000 0.542 547 K N 0.121 120.423 120.400 -0.163 0.000 2.360 547 K HA -0.052 4.268 4.320 0.000 0.000 0.201 547 K C 1.703 178.008 176.600 -0.491 0.000 1.046 547 K CA 1.494 57.577 56.287 -0.340 0.000 0.945 547 K CB -0.556 31.672 32.500 -0.453 0.000 0.750 547 K HN 0.569 nan 8.250 nan 0.000 0.464 548 H N -2.173 116.899 119.070 0.002 0.000 3.540 548 H HA 0.288 4.844 4.556 0.000 0.000 0.259 548 H C -0.629 174.704 175.328 0.009 0.000 1.197 548 H CA 0.108 56.160 56.048 0.008 0.000 1.136 548 H CB 0.758 30.531 29.762 0.019 0.000 1.605 548 H HN 0.331 nan 8.280 nan 0.000 0.657 549 S N 1.067 116.815 115.700 0.079 0.000 2.536 549 S HA 0.308 4.778 4.470 0.000 0.000 0.287 549 S C 0.622 175.190 174.600 -0.054 0.000 1.101 549 S CA -0.781 57.450 58.200 0.052 0.000 0.950 549 S CB 1.691 64.939 63.200 0.081 0.000 1.056 549 S HN 0.447 nan 8.310 nan 0.000 0.481 550 K N 2.440 122.727 120.400 -0.188 0.000 2.387 550 K HA 0.163 4.483 4.320 0.000 0.000 0.198 550 K C -0.192 176.079 176.600 -0.549 0.000 1.022 550 K CA 0.303 56.377 56.287 -0.354 0.000 1.128 550 K CB -0.119 32.124 32.500 -0.429 0.000 0.853 550 K HN 0.640 nan 8.250 nan 0.000 0.523 551 Y N 0.958 121.118 120.300 -0.233 0.000 2.458 551 Y HA 0.343 4.893 4.550 0.000 0.000 0.254 551 Y C 1.086 176.876 175.900 -0.184 0.000 1.120 551 Y CA -0.443 57.430 58.100 -0.379 0.000 1.282 551 Y CB 0.442 38.493 38.460 -0.681 0.000 1.109 551 Y HN 0.135 nan 8.280 nan 0.000 0.526 552 A N 2.621 125.438 122.820 -0.004 0.000 2.386 552 A HA 0.350 4.671 4.320 0.000 0.000 0.248 552 A C -2.127 175.471 177.584 0.023 0.000 1.082 552 A CA -1.208 50.836 52.037 0.013 0.000 0.789 552 A CB -0.433 18.565 19.000 -0.003 0.000 1.025 552 A HN 0.012 nan 8.150 nan 0.000 0.490 553 P HA 0.269 nan 4.420 nan 0.000 0.277 553 P C 0.566 177.874 177.300 0.013 0.000 1.240 553 P CA 0.274 63.396 63.100 0.038 0.000 0.798 553 P CB 1.333 33.059 31.700 0.043 0.000 0.979 554 A N 1.570 124.396 122.820 0.009 0.000 1.972 554 A HA -0.121 4.199 4.320 0.000 0.000 0.219 554 A C 1.049 178.632 177.584 -0.001 0.000 1.169 554 A CA 1.363 53.402 52.037 0.002 0.000 0.635 554 A CB -0.495 18.509 19.000 0.006 0.000 0.810 554 A HN 0.742 nan 8.150 nan 0.000 0.446 555 E N -2.958 117.237 120.200 -0.007 0.000 2.367 555 E HA 0.462 4.812 4.350 0.000 0.000 0.273 555 E C 0.554 177.125 176.600 -0.049 0.000 0.903 555 E CA -0.297 56.088 56.400 -0.025 0.000 0.764 555 E CB 1.397 31.085 29.700 -0.020 0.000 1.252 555 E HN 0.742 nan 8.360 nan 0.000 0.446 556 G N 2.929 111.681 108.800 -0.082 0.000 2.596 556 G HA2 -0.293 3.667 3.960 0.000 0.000 0.295 556 G HA3 -0.293 3.667 3.960 0.000 0.000 0.295 556 G C -0.462 174.435 174.900 -0.005 0.000 1.240 556 G CA 0.234 45.277 45.100 -0.096 0.000 0.985 556 G HN 0.662 nan 8.290 nan 0.000 0.555 557 N N 0.512 119.251 118.700 0.064 0.000 2.238 557 N HA 0.580 5.320 4.740 0.000 0.000 0.302 557 N C -0.483 175.174 175.510 0.244 0.000 1.072 557 N CA -0.583 52.569 53.050 0.171 0.000 0.792 557 N CB 2.361 40.992 38.487 0.239 0.000 1.425 557 N HN 0.722 nan 8.380 nan 0.000 0.478 558 R N 1.561 122.198 120.500 0.228 0.000 2.575 558 R HA 0.219 4.559 4.340 0.000 0.000 0.293 558 R C -1.432 175.061 176.300 0.321 0.000 0.983 558 R CA -0.662 55.565 56.100 0.212 0.000 0.887 558 R CB 1.407 31.779 30.300 0.120 0.000 1.184 558 R HN 0.526 nan 8.270 nan 0.000 0.445 559 Y N 4.055 124.505 120.300 0.250 0.000 2.436 559 Y HA 0.164 4.715 4.550 0.000 0.000 0.343 559 Y C -0.194 175.822 175.900 0.193 0.000 1.008 559 Y CA -0.158 58.106 58.100 0.274 0.000 1.241 559 Y CB 1.075 39.745 38.460 0.349 0.000 1.153 559 Y HN 0.669 nan 8.280 nan 0.000 0.521 560 D N 4.000 124.273 120.400 -0.211 0.000 2.369 560 D HA 0.302 4.942 4.640 0.000 0.000 0.211 560 D C 0.965 177.081 176.300 -0.308 0.000 1.077 560 D CA 1.162 55.079 54.000 -0.140 0.000 0.842 560 D CB 0.448 41.386 40.800 0.230 0.000 0.947 560 D HN 0.899 nan 8.370 nan 0.000 0.509 561 G N 0.401 108.710 108.800 -0.819 0.000 2.362 561 G HA2 -0.122 3.838 3.960 0.000 0.000 0.517 561 G HA3 -0.122 3.838 3.960 0.000 0.000 0.517 561 G C -1.201 173.728 174.900 0.048 0.000 1.256 561 G CA -0.926 43.906 45.100 -0.446 0.000 1.027 561 G HN -0.008 nan 8.290 nan 0.000 0.491 562 I N 0.960 121.569 120.570 0.066 0.000 2.353 562 I HA 0.581 4.751 4.170 0.000 0.000 0.293 562 I C -0.142 176.015 176.117 0.067 0.000 0.992 562 I CA -0.537 60.860 61.300 0.162 0.000 1.268 562 I CB 0.526 38.595 38.000 0.115 0.000 1.387 562 I HN 0.506 nan 8.210 nan 0.000 0.478 563 Y N 4.774 125.149 120.300 0.125 0.000 2.602 563 Y HA 0.525 5.075 4.550 0.001 0.000 0.342 563 Y C 0.036 175.996 175.900 0.101 0.000 1.029 563 Y CA -0.823 57.348 58.100 0.118 0.000 1.080 563 Y CB 2.342 40.892 38.460 0.150 0.000 1.284 563 Y HN 0.374 nan 8.280 nan 0.000 0.485 564 K N 0.610 121.183 120.400 0.288 0.000 2.426 564 K HA 0.571 4.891 4.320 0.000 0.000 0.251 564 K C -1.676 175.047 176.600 0.204 0.000 0.941 564 K CA -0.990 55.439 56.287 0.237 0.000 0.808 564 K CB 2.506 35.185 32.500 0.298 0.000 1.265 564 K HN 0.276 nan 8.250 nan 0.000 0.432 565 V N 3.580 123.595 119.914 0.169 0.000 2.387 565 V HA -0.008 4.112 4.120 0.000 0.000 0.260 565 V C 1.114 177.365 176.094 0.261 0.000 1.054 565 V CA -0.064 62.344 62.300 0.182 0.000 0.967 565 V CB 0.741 32.670 31.823 0.176 0.000 1.036 565 V HN 0.664 nan 8.190 nan 0.000 0.481 566 V N 4.423 124.474 119.914 0.228 0.000 2.591 566 V HA 0.022 4.142 4.120 0.000 0.000 0.249 566 V C 0.742 176.990 176.094 0.256 0.000 1.053 566 V CA 1.516 63.950 62.300 0.223 0.000 1.068 566 V CB -0.805 31.059 31.823 0.068 0.000 0.689 566 V HN 1.055 nan 8.190 nan 0.000 0.462 567 K N 0.163 120.756 120.400 0.322 0.000 2.639 567 K HA 0.427 4.747 4.320 0.000 0.000 0.279 567 K C -1.619 175.304 176.600 0.538 0.000 0.976 567 K CA -0.898 55.611 56.287 0.370 0.000 0.861 567 K CB 1.336 33.977 32.500 0.234 0.000 1.436 567 K HN 0.152 nan 8.250 nan 0.000 0.400 568 Y N -0.996 119.498 120.300 0.324 0.000 2.545 568 Y HA 0.893 5.443 4.550 0.000 0.000 0.348 568 Y C -1.351 174.761 175.900 0.353 0.000 1.002 568 Y CA -0.945 57.228 58.100 0.122 0.000 1.039 568 Y CB 1.623 40.006 38.460 -0.130 0.000 1.271 568 Y HN 0.971 nan 8.280 nan 0.000 0.467 569 W N 1.343 122.672 121.300 0.048 0.000 3.057 569 W HA 0.841 5.501 4.660 0.000 0.000 0.328 569 W C -3.644 172.679 176.519 -0.328 0.000 1.232 569 W CA -1.976 55.319 57.345 -0.083 0.000 1.187 569 W CB 1.020 30.391 29.460 -0.148 0.000 1.417 569 W HN 0.498 nan 8.180 nan 0.000 0.569 570 P HA 0.559 nan 4.420 nan 0.000 0.295 570 P C -1.479 175.631 177.300 -0.316 0.000 1.319 570 P CA -0.305 62.240 63.100 -0.924 0.000 0.940 570 P CB 3.069 33.932 31.700 -1.395 0.000 1.192 571 E N 0.245 120.273 120.200 -0.287 0.000 2.422 571 E HA 0.371 4.721 4.350 0.000 0.000 0.280 571 E C -0.951 175.596 176.600 -0.089 0.000 1.091 571 E CA -1.170 55.179 56.400 -0.085 0.000 0.849 571 E CB 0.641 30.403 29.700 0.103 0.000 1.353 571 E HN 0.128 nan 8.360 nan 0.000 0.449 572 R N 0.890 121.364 120.500 -0.044 0.000 2.389 572 R HA 0.390 4.730 4.340 0.000 0.000 0.295 572 R C 0.379 176.674 176.300 -0.008 0.000 1.075 572 R CA 0.353 56.433 56.100 -0.033 0.000 1.005 572 R CB 1.029 31.302 30.300 -0.046 0.000 0.987 572 R HN 0.656 nan 8.270 nan 0.000 0.452 573 G N 1.202 110.010 108.800 0.013 0.000 2.543 573 G HA2 0.101 4.062 3.960 0.000 0.000 0.290 573 G HA3 0.101 4.062 3.960 0.000 0.000 0.290 573 G C 0.552 175.466 174.900 0.023 0.000 1.310 573 G CA -0.591 44.527 45.100 0.031 0.000 1.025 573 G HN 0.474 nan 8.290 nan 0.000 0.502 574 K N -0.543 119.874 120.400 0.028 0.000 2.218 574 K HA -0.158 4.162 4.320 0.000 0.000 0.205 574 K C 2.620 179.230 176.600 0.016 0.000 1.046 574 K CA 1.799 58.094 56.287 0.014 0.000 0.933 574 K CB -0.068 32.438 32.500 0.011 0.000 0.728 574 K HN 0.448 nan 8.250 nan 0.000 0.454 575 S N -1.116 114.616 115.700 0.053 0.000 2.558 575 S HA 0.118 4.588 4.470 0.000 0.000 0.217 575 S C 1.476 176.052 174.600 -0.039 0.000 0.975 575 S CA 0.485 58.735 58.200 0.084 0.000 0.912 575 S CB 0.429 63.772 63.200 0.239 0.000 0.776 575 S HN 0.469 nan 8.310 nan 0.000 0.526 576 G N 0.293 109.041 108.800 -0.086 0.000 2.268 576 G HA2 -0.233 3.727 3.960 0.000 0.000 0.240 576 G HA3 -0.233 3.727 3.960 0.000 0.000 0.240 576 G C -0.041 174.677 174.900 -0.302 0.000 1.010 576 G CA 0.045 45.000 45.100 -0.241 0.000 0.618 576 G HN 0.493 nan 8.290 nan 0.000 0.516 577 F N 0.479 120.421 119.950 -0.013 0.000 2.378 577 F HA 0.703 5.230 4.527 0.000 0.000 0.319 577 F C 0.816 176.599 175.800 -0.029 0.000 1.155 577 F CA -0.917 57.075 58.000 -0.014 0.000 1.157 577 F CB 0.694 39.693 39.000 -0.001 0.000 1.252 577 F HN 0.129 nan 8.300 nan 0.000 0.550 578 L N 2.656 123.975 121.223 0.160 0.000 2.397 578 L HA 0.542 4.882 4.340 0.000 0.000 0.271 578 L C -0.459 176.413 176.870 0.003 0.000 1.148 578 L CA -0.125 54.722 54.840 0.011 0.000 0.825 578 L CB 0.624 42.660 42.059 -0.038 0.000 1.117 578 L HN 0.431 nan 8.230 nan 0.000 0.456 579 V N 0.899 120.752 119.914 -0.102 0.000 3.078 579 V HA 0.576 4.697 4.120 0.000 0.000 0.311 579 V C -1.249 174.687 176.094 -0.263 0.000 1.138 579 V CA -1.064 61.197 62.300 -0.066 0.000 1.007 579 V CB 1.405 33.237 31.823 0.016 0.000 1.045 579 V HN 0.793 nan 8.190 nan 0.000 0.432 580 W N 1.669 122.897 121.300 -0.121 0.000 2.390 580 W HA 0.787 5.447 4.660 0.000 0.000 0.312 580 W C 0.504 176.759 176.519 -0.440 0.000 1.123 580 W CA -0.232 56.945 57.345 -0.280 0.000 1.202 580 W CB 1.587 30.957 29.460 -0.150 0.000 1.251 580 W HN 0.505 nan 8.180 nan 0.000 0.511 581 R N 2.717 122.821 120.500 -0.659 0.000 2.740 581 R HA 0.593 4.934 4.340 0.000 0.000 0.282 581 R C -1.613 174.068 176.300 -1.031 0.000 0.969 581 R CA -1.218 54.404 56.100 -0.797 0.000 0.918 581 R CB 2.068 31.703 30.300 -1.107 0.000 1.175 581 R HN 0.442 nan 8.270 nan 0.000 0.464 582 Y N 1.136 121.295 120.300 -0.235 0.000 2.477 582 Y HA 0.390 4.940 4.550 0.000 0.000 0.347 582 Y C -0.614 175.317 175.900 0.052 0.000 0.981 582 Y CA -1.206 56.889 58.100 -0.008 0.000 1.033 582 Y CB 1.873 40.368 38.460 0.059 0.000 1.245 582 Y HN 0.302 nan 8.280 nan 0.000 0.455 583 L N 4.525 125.938 121.223 0.316 0.000 2.280 583 L HA 0.614 4.954 4.340 0.000 0.000 0.287 583 L C -1.630 175.265 176.870 0.042 0.000 1.023 583 L CA -0.458 54.516 54.840 0.225 0.000 0.819 583 L CB 0.411 42.673 42.059 0.339 0.000 1.212 583 L HN 0.573 nan 8.230 nan 0.000 0.420 584 L N 5.352 126.413 121.223 -0.270 0.000 2.325 584 L HA 0.649 4.989 4.340 0.000 0.000 0.278 584 L C -0.101 176.634 176.870 -0.225 0.000 1.023 584 L CA -0.346 54.269 54.840 -0.375 0.000 0.811 584 L CB 1.677 43.162 42.059 -0.958 0.000 1.249 584 L HN 0.592 nan 8.230 nan 0.000 0.431 585 R N 2.036 122.485 120.500 -0.086 0.000 2.621 585 R HA 0.491 4.831 4.340 0.000 0.000 0.292 585 R C -0.654 175.609 176.300 -0.062 0.000 0.969 585 R CA -0.915 55.004 56.100 -0.301 0.000 0.887 585 R CB 1.524 31.354 30.300 -0.783 0.000 1.180 585 R HN 0.584 nan 8.270 nan 0.000 0.450 586 R N 1.872 122.165 120.500 -0.345 0.000 2.491 586 R HA -0.003 4.337 4.340 0.000 0.000 0.283 586 R C -0.914 175.254 176.300 -0.221 0.000 1.072 586 R CA 0.383 56.033 56.100 -0.749 0.000 1.048 586 R CB 0.532 30.324 30.300 -0.847 0.000 0.983 586 R HN 0.486 nan 8.270 nan 0.000 0.450 587 D N 2.836 123.133 120.400 -0.172 0.000 2.735 587 D HA 0.167 4.807 4.640 0.000 0.000 0.291 587 D C -1.761 174.487 176.300 -0.086 0.000 1.205 587 D CA -0.260 53.719 54.000 -0.035 0.000 0.777 587 D CB 0.301 41.109 40.800 0.013 0.000 1.234 587 D HN 0.465 nan 8.370 nan 0.000 0.520 588 D N -0.206 120.122 120.400 -0.119 0.000 2.738 588 D HA 0.142 4.783 4.640 0.000 0.000 0.237 588 D C 1.296 177.546 176.300 -0.084 0.000 1.123 588 D CA -0.288 53.655 54.000 -0.094 0.000 0.856 588 D CB 2.158 42.879 40.800 -0.132 0.000 1.552 588 D HN 0.158 nan 8.370 nan 0.000 0.480 589 T N -0.228 114.293 114.554 -0.055 0.000 3.023 589 T HA 0.019 4.369 4.350 0.000 0.000 0.266 589 T C 0.604 175.268 174.700 -0.059 0.000 1.093 589 T CA 0.372 62.443 62.100 -0.049 0.000 1.129 589 T CB 0.219 69.069 68.868 -0.030 0.000 0.899 589 T HN 0.186 nan 8.240 nan 0.000 0.491 590 E N 3.164 123.325 120.200 -0.066 0.000 2.343 590 E HA 0.350 4.700 4.350 0.000 0.000 0.269 590 E C -2.350 174.171 176.600 -0.131 0.000 1.047 590 E CA -2.911 53.442 56.400 -0.079 0.000 0.874 590 E CB 0.619 30.283 29.700 -0.061 0.000 1.033 590 E HN 0.331 nan 8.360 nan 0.000 0.409 591 P HA 0.079 nan 4.420 nan 0.000 0.271 591 P C -0.721 176.389 177.300 -0.317 0.000 1.218 591 P CA -0.281 62.694 63.100 -0.207 0.000 0.780 591 P CB 0.599 32.202 31.700 -0.162 0.000 0.901 592 E N 4.136 124.026 120.200 -0.518 0.000 2.480 592 E HA 0.003 4.353 4.350 0.000 0.000 0.258 592 E C -1.335 174.849 176.600 -0.694 0.000 0.984 592 E CA -1.030 54.818 56.400 -0.921 0.000 0.930 592 E CB -0.351 28.158 29.700 -1.985 0.000 0.936 592 E HN 0.383 nan 8.360 nan 0.000 0.466 593 P HA -0.145 nan 4.420 nan 0.000 0.236 593 P C 0.083 177.387 177.300 0.005 0.000 1.172 593 P CA 0.898 63.922 63.100 -0.127 0.000 0.759 593 P CB -0.105 31.595 31.700 -0.001 0.000 0.843 594 W N 0.403 121.743 121.300 0.067 0.000 3.220 594 W HA 0.249 4.910 4.660 0.001 0.000 0.328 594 W C 0.245 176.804 176.519 0.067 0.000 1.205 594 W CA -0.058 57.334 57.345 0.078 0.000 1.773 594 W CB -1.302 28.248 29.460 0.149 0.000 1.086 594 W HN -0.210 nan 8.180 nan 0.000 0.622 595 T N -3.327 111.141 114.554 -0.143 0.000 2.927 595 T HA 0.593 4.943 4.350 0.000 0.000 0.281 595 T C 1.543 176.232 174.700 -0.019 0.000 0.998 595 T CA 0.080 62.151 62.100 -0.047 0.000 1.019 595 T CB 1.518 70.293 68.868 -0.155 0.000 1.061 595 T HN 0.255 nan 8.240 nan 0.000 0.518 596 R N 0.451 120.956 120.500 0.008 0.000 2.091 596 R HA -0.078 4.262 4.340 0.000 0.000 0.238 596 R C 2.455 178.743 176.300 -0.020 0.000 1.136 596 R CA 2.451 58.554 56.100 0.005 0.000 0.959 596 R CB -1.886 28.421 30.300 0.013 0.000 0.856 596 R HN 0.810 nan 8.270 nan 0.000 0.437 597 E N -0.259 119.918 120.200 -0.038 0.000 2.110 597 E HA -0.051 4.299 4.350 0.000 0.000 0.193 597 E C 2.417 178.974 176.600 -0.072 0.000 0.988 597 E CA 1.185 57.554 56.400 -0.052 0.000 0.804 597 E CB -0.843 28.822 29.700 -0.060 0.000 0.745 597 E HN 0.799 nan 8.360 nan 0.000 0.458 598 G N -0.150 108.586 108.800 -0.107 0.000 2.430 598 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 598 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 598 G C 1.658 176.514 174.900 -0.072 0.000 1.146 598 G CA 0.723 45.748 45.100 -0.124 0.000 0.793 598 G HN 0.425 nan 8.290 nan 0.000 0.537 599 K N 0.255 120.630 120.400 -0.043 0.000 2.288 599 K HA 0.011 4.332 4.320 0.000 0.000 0.201 599 K C 1.747 178.335 176.600 -0.018 0.000 1.048 599 K CA 0.912 57.189 56.287 -0.016 0.000 0.956 599 K CB 0.096 32.599 32.500 0.006 0.000 0.746 599 K HN 0.096 nan 8.250 nan 0.000 0.461 600 D N 0.606 120.992 120.400 -0.024 0.000 2.103 600 D HA -0.117 4.524 4.640 0.000 0.000 0.199 600 D C 1.831 178.116 176.300 -0.024 0.000 0.978 600 D CA 0.971 54.959 54.000 -0.020 0.000 0.829 600 D CB -0.020 40.768 40.800 -0.020 0.000 0.981 600 D HN 0.079 nan 8.370 nan 0.000 0.464 601 R N 0.250 120.730 120.500 -0.034 0.000 2.096 601 R HA -0.095 4.245 4.340 0.000 0.000 0.235 601 R C 1.853 178.135 176.300 -0.030 0.000 1.127 601 R CA 1.524 57.604 56.100 -0.033 0.000 0.968 601 R CB -0.190 30.084 30.300 -0.043 0.000 0.861 601 R HN 0.051 nan 8.270 nan 0.000 0.440 602 T N 0.246 114.780 114.554 -0.033 0.000 2.833 602 T HA -0.108 4.242 4.350 0.000 0.000 0.269 602 T C 1.699 176.383 174.700 -0.027 0.000 1.054 602 T CA 1.157 63.237 62.100 -0.032 0.000 1.135 602 T CB -0.159 68.690 68.868 -0.031 0.000 0.869 602 T HN 0.299 nan 8.240 nan 0.000 0.466 603 R N 0.627 121.115 120.500 -0.020 0.000 2.073 603 R HA 0.010 4.350 4.340 0.000 0.000 0.229 603 R C 2.558 178.849 176.300 -0.015 0.000 1.120 603 R CA 1.079 57.169 56.100 -0.015 0.000 0.967 603 R CB -0.148 30.146 30.300 -0.011 0.000 0.862 603 R HN 0.397 nan 8.270 nan 0.000 0.436 604 Q N 0.236 120.026 119.800 -0.016 0.000 2.124 604 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 604 Q C 1.590 177.581 176.000 -0.015 0.000 0.977 604 Q CA 1.224 57.019 55.803 -0.014 0.000 0.850 604 Q CB 0.135 28.864 28.738 -0.015 0.000 0.901 604 Q HN 0.370 nan 8.270 nan 0.000 0.429 605 L N -1.066 120.146 121.223 -0.019 0.000 2.628 605 L HA 0.266 4.606 4.340 0.000 0.000 0.229 605 L C 1.086 177.942 176.870 -0.024 0.000 1.137 605 L CA 0.190 55.018 54.840 -0.020 0.000 0.909 605 L CB -0.007 42.039 42.059 -0.022 0.000 1.137 605 L HN 0.295 nan 8.230 nan 0.000 0.470 606 G N 1.554 110.341 108.800 -0.022 0.000 2.361 606 G HA2 -0.300 3.660 3.960 0.000 0.000 0.294 606 G HA3 -0.300 3.660 3.960 0.000 0.000 0.294 606 G C 0.311 175.190 174.900 -0.034 0.000 1.004 606 G CA 0.125 45.211 45.100 -0.023 0.000 0.870 606 G HN 0.322 nan 8.290 nan 0.000 0.510 607 L N 0.591 121.785 121.223 -0.048 0.000 2.456 607 L HA 0.528 4.868 4.340 0.000 0.000 0.272 607 L C 1.117 177.942 176.870 -0.074 0.000 1.189 607 L CA 0.633 55.427 54.840 -0.077 0.000 0.846 607 L CB 0.620 42.622 42.059 -0.094 0.000 1.111 607 L HN 0.457 nan 8.230 nan 0.000 0.475 608 T N -0.147 114.350 114.554 -0.094 0.000 2.843 608 T HA 0.436 4.787 4.350 0.000 0.000 0.302 608 T C -0.461 174.162 174.700 -0.128 0.000 1.232 608 T CA -1.047 61.007 62.100 -0.076 0.000 1.009 608 T CB 1.389 70.242 68.868 -0.024 0.000 1.254 608 T HN 0.362 nan 8.240 nan 0.000 0.504 609 M N 2.260 121.788 119.600 -0.120 0.000 2.390 609 M HA 0.195 4.675 4.480 0.000 0.000 0.353 609 M C -0.212 175.927 176.300 -0.268 0.000 1.623 609 M CA 0.351 55.508 55.300 -0.239 0.000 1.065 609 M CB -0.603 31.844 32.600 -0.255 0.000 2.025 609 M HN 0.597 nan 8.290 nan 0.000 0.461 610 Q N 4.147 123.761 119.800 -0.311 0.000 2.256 610 Q HA 0.384 4.724 4.340 0.000 0.000 0.254 610 Q C -1.495 174.375 176.000 -0.217 0.000 0.916 610 Q CA -0.238 55.468 55.803 -0.161 0.000 0.932 610 Q CB 1.169 29.838 28.738 -0.115 0.000 1.207 610 Q HN 0.663 nan 8.270 nan 0.000 0.426 611 Y N 1.184 121.544 120.300 0.099 0.000 2.528 611 Y HA 0.410 4.961 4.550 0.000 0.000 0.335 611 Y C -1.988 174.027 175.900 0.191 0.000 1.093 611 Y CA -2.627 55.565 58.100 0.154 0.000 1.134 611 Y CB 0.918 39.532 38.460 0.256 0.000 1.253 611 Y HN 0.519 nan 8.280 nan 0.000 0.478 612 P HA 0.192 nan 4.420 nan 0.000 0.271 612 P C -0.623 176.842 177.300 0.275 0.000 1.216 612 P CA -0.211 63.059 63.100 0.283 0.000 0.776 612 P CB 0.324 32.158 31.700 0.223 0.000 0.881 613 E N 1.773 122.081 120.200 0.181 0.000 2.606 613 E HA 0.302 4.652 4.350 0.000 0.000 0.248 613 E C 1.417 178.101 176.600 0.139 0.000 1.005 613 E CA 0.451 56.935 56.400 0.140 0.000 0.946 613 E CB -1.373 28.383 29.700 0.092 0.000 0.928 613 E HN 0.890 nan 8.360 nan 0.000 0.494 614 G N 1.164 110.042 108.800 0.129 0.000 2.268 614 G HA2 -0.386 3.574 3.960 0.000 0.000 0.240 614 G HA3 -0.386 3.574 3.960 0.000 0.000 0.240 614 G C 1.202 176.173 174.900 0.119 0.000 1.010 614 G CA 1.095 46.253 45.100 0.097 0.000 0.618 614 G HN 1.271 nan 8.290 nan 0.000 0.516 615 Y N 1.455 121.803 120.300 0.079 0.000 2.081 615 Y HA -0.053 4.498 4.550 0.000 0.000 0.280 615 Y C 2.735 178.654 175.900 0.031 0.000 1.163 615 Y CA 2.580 60.738 58.100 0.097 0.000 1.135 615 Y CB -0.558 38.043 38.460 0.234 0.000 0.970 615 Y HN 0.332 nan 8.280 nan 0.000 0.498 616 L N -0.161 120.957 121.223 -0.174 0.000 2.017 616 L HA -0.209 4.132 4.340 0.000 0.000 0.208 616 L C 2.884 179.606 176.870 -0.247 0.000 1.073 616 L CA 1.783 56.417 54.840 -0.344 0.000 0.745 616 L CB -1.385 40.528 42.059 -0.244 0.000 0.894 616 L HN 0.444 nan 8.230 nan 0.000 0.432 617 E N 0.514 120.636 120.200 -0.131 0.000 2.038 617 E HA -0.241 4.109 4.350 0.000 0.000 0.195 617 E C 2.281 178.816 176.600 -0.108 0.000 1.000 617 E CA 1.635 57.979 56.400 -0.092 0.000 0.803 617 E CB -0.989 28.686 29.700 -0.043 0.000 0.750 617 E HN 0.567 nan 8.360 nan 0.000 0.448 618 A N 0.211 122.967 122.820 -0.107 0.000 1.917 618 A HA -0.003 4.317 4.320 0.000 0.000 0.219 618 A C 2.450 179.951 177.584 -0.139 0.000 1.182 618 A CA 2.015 53.995 52.037 -0.094 0.000 0.633 618 A CB -0.489 18.479 19.000 -0.053 0.000 0.819 618 A HN 0.685 nan 8.150 nan 0.000 0.448 619 L N -0.724 120.345 121.223 -0.257 0.000 2.201 619 L HA 0.050 4.391 4.340 0.000 0.000 0.212 619 L C 2.462 179.240 176.870 -0.153 0.000 1.105 619 L CA 1.921 56.612 54.840 -0.247 0.000 0.775 619 L CB -0.900 40.901 42.059 -0.430 0.000 0.913 619 L HN 0.342 nan 8.230 nan 0.000 0.440 620 A N -0.261 122.473 122.820 -0.142 0.000 1.843 620 A HA -0.079 4.241 4.320 0.000 0.000 0.213 620 A C 2.335 179.879 177.584 -0.067 0.000 1.202 620 A CA 1.543 53.523 52.037 -0.095 0.000 0.607 620 A CB -1.527 17.420 19.000 -0.089 0.000 0.847 620 A HN 0.512 nan 8.150 nan 0.000 0.445 621 N N 0.104 118.767 118.700 -0.062 0.000 2.060 621 N HA -0.096 4.644 4.740 0.000 0.000 0.195 621 N C 1.514 177.002 175.510 -0.037 0.000 1.028 621 N CA 2.989 56.013 53.050 -0.043 0.000 0.861 621 N CB -1.181 37.283 38.487 -0.038 0.000 1.029 621 N HN 1.016 nan 8.380 nan 0.000 0.428 622 K N 0.000 120.374 120.400 -0.044 0.000 2.780 622 K HA 0.000 4.320 4.320 0.000 0.000 0.191 622 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 622 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 622 K HN 0.000 nan 8.250 nan 0.000 0.543