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 2jko_1_A DATA FIRST_RESID 415 DATA SEQUENCE YEIQRERIEL GRCIGEGQFG DVHQGIYMSP ENPAMAVAIK TCKNCTSDSV DATA SEQUENCE REKFLQEALT MRQFDHPHIV KLIGVITENP VWIIMELCTL GELRSFLQVR DATA SEQUENCE KFSLDLASLI LYAYQLSTAL AYLESKRFVH RDIAARNVLV SATDCVKLGD DATA SEQUENCE FGLXXXXXXX XXXXXXXXXL PIKWMAPESI NFRRFTSASD VWMFGVCMWE DATA SEQUENCE ILMHGVKPFQ GVKNNDVIGR IENGERLPMP PNCPPTLYSL MTKCWAYDPS DATA SEQUENCE RRPRFTELKA QLSTILEEEK LQ 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 415 Y HA 0.000 nan 4.550 nan 0.000 0.201 415 Y C 0.000 175.871 175.900 -0.048 0.000 1.272 415 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 415 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 416 E N 2.193 122.436 120.200 0.071 0.000 2.344 416 E HA 0.437 4.788 4.350 0.002 0.000 0.270 416 E C -0.701 175.904 176.600 0.009 0.000 1.021 416 E CA 0.415 56.834 56.400 0.032 0.000 0.887 416 E CB 0.431 30.142 29.700 0.019 0.000 0.997 416 E HN 0.281 nan 8.360 nan 0.000 0.429 417 I N 4.085 124.654 120.570 -0.001 0.000 2.509 417 I HA 0.176 4.347 4.170 0.002 0.000 0.293 417 I C 0.032 176.161 176.117 0.021 0.000 1.020 417 I CA -1.134 60.168 61.300 0.003 0.000 1.088 417 I CB 1.817 39.764 38.000 -0.089 0.000 1.267 417 I HN 0.363 nan 8.210 nan 0.000 0.430 418 Q N 4.911 124.740 119.800 0.048 0.000 2.311 418 Q HA 0.098 4.439 4.340 0.002 0.000 0.272 418 Q C 1.030 177.058 176.000 0.046 0.000 1.012 418 Q CA 0.231 56.053 55.803 0.032 0.000 0.891 418 Q CB 1.246 30.009 28.738 0.041 0.000 1.201 418 Q HN 0.540 nan 8.270 nan 0.000 0.391 419 R N 2.491 122.986 120.500 -0.009 0.000 2.105 419 R HA -0.198 4.143 4.340 0.002 0.000 0.239 419 R C 0.824 177.167 176.300 0.072 0.000 1.135 419 R CA 1.680 57.770 56.100 -0.018 0.000 0.967 419 R CB 0.345 30.534 30.300 -0.184 0.000 0.861 419 R HN 0.569 nan 8.270 nan 0.000 0.442 420 E N -0.301 119.929 120.200 0.050 0.000 2.472 420 E HA -0.110 4.241 4.350 0.002 0.000 0.200 420 E C 1.455 178.115 176.600 0.100 0.000 1.046 420 E CA 0.710 57.149 56.400 0.066 0.000 0.871 420 E CB 0.058 29.779 29.700 0.036 0.000 0.806 420 E HN 0.275 nan 8.360 nan 0.000 0.533 421 R N 0.024 120.608 120.500 0.141 0.000 2.297 421 R HA 0.121 4.462 4.340 0.002 0.000 0.197 421 R C -0.056 176.406 176.300 0.270 0.000 0.943 421 R CA 0.214 56.432 56.100 0.197 0.000 1.038 421 R CB 0.470 30.939 30.300 0.282 0.000 0.957 421 R HN 0.092 nan 8.270 nan 0.000 0.484 422 I N 1.252 121.970 120.570 0.247 0.000 2.339 422 I HA 0.198 4.369 4.170 0.002 0.000 0.290 422 I C -0.197 176.041 176.117 0.201 0.000 0.994 422 I CA -0.610 60.841 61.300 0.252 0.000 1.191 422 I CB 1.549 39.752 38.000 0.339 0.000 1.343 422 I HN -0.030 nan 8.210 nan 0.000 0.458 423 E N 5.623 125.901 120.200 0.129 0.000 2.081 423 E HA 0.292 4.643 4.350 0.002 0.000 0.276 423 E C -1.022 175.594 176.600 0.027 0.000 0.950 423 E CA -0.841 55.610 56.400 0.086 0.000 0.776 423 E CB 1.388 31.126 29.700 0.063 0.000 1.094 423 E HN 0.402 nan 8.360 nan 0.000 0.402 424 L N 4.685 125.907 121.223 -0.002 0.000 2.360 424 L HA 0.397 4.738 4.340 0.002 0.000 0.276 424 L C 0.350 177.187 176.870 -0.055 0.000 1.121 424 L CA 0.621 55.379 54.840 -0.137 0.000 0.845 424 L CB 0.890 42.804 42.059 -0.242 0.000 1.143 424 L HN 0.607 nan 8.230 nan 0.000 0.452 425 G N 4.602 113.386 108.800 -0.026 0.000 3.008 425 G HA2 0.329 4.290 3.960 0.002 0.000 0.181 425 G HA3 0.329 4.290 3.960 0.002 0.000 0.181 425 G C -0.764 174.208 174.900 0.119 0.000 1.309 425 G CA -0.896 44.226 45.100 0.037 0.000 1.009 425 G HN 0.815 nan 8.290 nan 0.000 0.584 426 R N -1.216 119.334 120.500 0.084 0.000 2.623 426 R HA 0.155 4.496 4.340 0.002 0.000 0.271 426 R C -0.102 176.209 176.300 0.018 0.000 1.043 426 R CA -0.349 55.792 56.100 0.069 0.000 1.083 426 R CB 0.037 30.351 30.300 0.023 0.000 0.974 426 R HN 0.391 nan 8.270 nan 0.000 0.436 427 C N 6.946 126.176 119.300 -0.117 0.000 2.648 427 C HA 0.188 4.649 4.460 0.002 0.000 0.415 427 C C 1.800 176.658 174.990 -0.220 0.000 1.366 427 C CA -0.494 58.249 59.018 -0.459 0.000 1.756 427 C CB -1.436 26.012 27.740 -0.486 0.000 2.549 427 C HN 0.956 nan 8.230 nan 0.000 0.597 428 I N 4.401 124.850 120.570 -0.202 0.000 3.039 428 I HA 0.491 4.662 4.170 0.002 0.000 0.270 428 I C 1.007 177.077 176.117 -0.079 0.000 1.150 428 I CA 0.746 61.988 61.300 -0.097 0.000 1.448 428 I CB -0.392 37.573 38.000 -0.058 0.000 1.197 428 I HN 0.668 nan 8.210 nan 0.000 0.450 429 G N 1.435 110.180 108.800 -0.093 0.000 2.947 429 G HA2 0.674 4.635 3.960 0.002 0.000 0.293 429 G HA3 0.674 4.635 3.960 0.002 0.000 0.293 429 G C -1.764 173.104 174.900 -0.054 0.000 1.243 429 G CA -0.387 44.682 45.100 -0.052 0.000 0.802 429 G HN 0.412 nan 8.290 nan 0.000 0.560 430 E N -0.744 119.448 120.200 -0.013 0.000 2.347 430 E HA 0.527 4.878 4.350 0.002 0.000 0.285 430 E C -0.217 176.405 176.600 0.036 0.000 0.925 430 E CA -0.897 55.508 56.400 0.008 0.000 0.779 430 E CB 1.387 31.086 29.700 -0.001 0.000 1.233 430 E HN 0.820 nan 8.360 nan 0.000 0.414 431 G N 1.522 110.367 108.800 0.075 0.000 2.606 431 G HA2 0.173 4.134 3.960 0.002 0.000 0.262 431 G HA3 0.173 4.134 3.960 0.002 0.000 0.262 431 G C 0.379 175.320 174.900 0.069 0.000 1.394 431 G CA -0.251 44.909 45.100 0.100 0.000 1.044 431 G HN 0.445 nan 8.290 nan 0.000 0.553 432 Q N -0.961 118.870 119.800 0.051 0.000 2.020 432 Q HA 0.066 4.407 4.340 0.002 0.000 0.198 432 Q C 2.108 178.016 176.000 -0.154 0.000 0.974 432 Q CA 1.531 57.263 55.803 -0.119 0.000 0.829 432 Q CB -0.248 28.309 28.738 -0.301 0.000 0.894 432 Q HN 0.542 nan 8.270 nan 0.000 0.433 433 F N -0.377 119.617 119.950 0.072 0.000 2.407 433 F HA 0.164 4.692 4.527 0.002 0.000 0.299 433 F C 1.282 177.043 175.800 -0.065 0.000 1.097 433 F CA 0.854 58.850 58.000 -0.007 0.000 1.422 433 F CB 0.106 39.087 39.000 -0.031 0.000 1.067 433 F HN 0.157 nan 8.300 nan 0.000 0.539 434 G N -1.297 107.590 108.800 0.146 0.000 2.323 434 G HA2 0.085 4.046 3.960 0.002 0.000 0.291 434 G HA3 0.085 4.046 3.960 0.002 0.000 0.291 434 G C -1.873 173.080 174.900 0.089 0.000 1.278 434 G CA -1.056 44.093 45.100 0.082 0.000 0.860 434 G HN -0.230 nan 8.290 nan 0.000 0.504 435 D N -0.351 120.095 120.400 0.077 0.000 2.382 435 D HA 0.425 5.066 4.640 0.002 0.000 0.240 435 D C 0.237 176.576 176.300 0.064 0.000 1.146 435 D CA 0.316 54.340 54.000 0.040 0.000 0.897 435 D CB 1.695 42.514 40.800 0.031 0.000 1.197 435 D HN 0.277 nan 8.370 nan 0.000 0.432 436 V N 2.028 121.925 119.914 -0.028 0.000 2.495 436 V HA 0.267 4.388 4.120 0.002 0.000 0.298 436 V C -0.383 175.622 176.094 -0.149 0.000 1.031 436 V CA -0.655 61.640 62.300 -0.009 0.000 0.871 436 V CB 1.477 33.304 31.823 0.007 0.000 0.988 436 V HN 0.477 nan 8.190 nan 0.000 0.432 437 H N 1.932 120.937 119.070 -0.108 0.000 2.616 437 H HA 0.590 5.147 4.556 0.002 0.000 0.353 437 H C 0.016 175.279 175.328 -0.108 0.000 1.170 437 H CA -0.607 55.369 56.048 -0.119 0.000 1.212 437 H CB 1.475 31.122 29.762 -0.191 0.000 1.653 437 H HN 0.749 nan 8.280 nan 0.000 0.537 438 Q N 0.973 120.794 119.800 0.034 0.000 2.221 438 Q HA 0.684 5.025 4.340 0.002 0.000 0.242 438 Q C -0.395 175.607 176.000 0.003 0.000 0.940 438 Q CA -0.834 54.974 55.803 0.008 0.000 0.896 438 Q CB 1.752 30.492 28.738 0.004 0.000 1.226 438 Q HN 0.783 nan 8.270 nan 0.000 0.463 439 G N 0.797 109.592 108.800 -0.007 0.000 2.554 439 G HA2 0.465 4.426 3.960 0.002 0.000 0.306 439 G HA3 0.465 4.426 3.960 0.002 0.000 0.306 439 G C -1.629 173.287 174.900 0.027 0.000 1.320 439 G CA -0.759 44.336 45.100 -0.008 0.000 0.800 439 G HN 0.504 nan 8.290 nan 0.000 0.481 440 I N 0.565 121.165 120.570 0.050 0.000 2.465 440 I HA 0.359 4.530 4.170 0.002 0.000 0.291 440 I C -1.433 174.778 176.117 0.156 0.000 1.014 440 I CA -0.981 60.368 61.300 0.081 0.000 1.093 440 I CB 1.603 39.634 38.000 0.052 0.000 1.267 440 I HN 0.536 nan 8.210 nan 0.000 0.431 441 Y N 7.337 127.644 120.300 0.012 0.000 2.331 441 Y HA 0.563 5.114 4.550 0.002 0.000 0.338 441 Y C -0.763 175.144 175.900 0.012 0.000 0.976 441 Y CA -1.572 56.540 58.100 0.020 0.000 1.137 441 Y CB 1.522 39.992 38.460 0.017 0.000 1.172 441 Y HN 0.493 nan 8.280 nan 0.000 0.478 442 M N 6.835 126.353 119.600 -0.137 0.000 2.055 442 M HA 0.340 4.821 4.480 0.002 0.000 0.346 442 M C -0.265 175.761 176.300 -0.456 0.000 1.074 442 M CA -0.387 54.756 55.300 -0.263 0.000 1.009 442 M CB 0.775 33.330 32.600 -0.076 0.000 1.423 442 M HN 0.679 nan 8.290 nan 0.000 0.410 443 S N 2.150 117.451 115.700 -0.667 0.000 2.578 443 S HA 0.697 5.168 4.470 0.002 0.000 0.301 443 S C -2.398 172.056 174.600 -0.244 0.000 1.091 443 S CA -1.418 56.496 58.200 -0.476 0.000 1.032 443 S CB 1.344 64.177 63.200 -0.612 0.000 1.064 443 S HN 0.509 nan 8.310 nan 0.000 0.508 444 P HA 0.298 nan 4.420 nan 0.000 0.237 444 P C -0.354 176.894 177.300 -0.087 0.000 1.723 444 P CA 0.150 63.193 63.100 -0.095 0.000 0.882 444 P CB -0.415 31.248 31.700 -0.062 0.000 1.810 445 E N -1.578 118.556 120.200 -0.110 0.000 2.646 445 E HA 0.052 4.403 4.350 0.002 0.000 0.207 445 E C 1.246 177.795 176.600 -0.085 0.000 0.922 445 E CA -0.200 56.148 56.400 -0.087 0.000 1.482 445 E CB 0.121 29.772 29.700 -0.081 0.000 1.509 445 E HN 0.061 nan 8.360 nan 0.000 0.831 446 N N 0.605 119.238 118.700 -0.112 0.000 2.660 446 N HA 0.132 4.873 4.740 0.002 0.000 0.231 446 N C -1.369 174.098 175.510 -0.073 0.000 1.022 446 N CA 0.540 53.535 53.050 -0.091 0.000 1.178 446 N CB -0.210 38.210 38.487 -0.111 0.000 1.536 446 N HN 0.042 nan 8.380 nan 0.000 0.582 447 P HA 0.441 nan 4.420 nan 0.000 0.348 447 P C -0.980 176.266 177.300 -0.091 0.000 1.286 447 P CA 0.084 63.115 63.100 -0.115 0.000 0.781 447 P CB -0.179 31.462 31.700 -0.098 0.000 1.688 448 A N -1.001 121.768 122.820 -0.085 0.000 2.415 448 A HA -0.187 4.134 4.320 0.002 0.000 0.292 448 A C 0.388 177.958 177.584 -0.023 0.000 1.452 448 A CA 0.821 52.833 52.037 -0.042 0.000 0.750 448 A CB -2.345 16.640 19.000 -0.024 0.000 1.099 448 A HN 0.563 nan 8.150 nan 0.000 0.391 449 M N 1.164 120.750 119.600 -0.023 0.000 2.146 449 M HA 0.507 4.988 4.480 0.002 0.000 0.357 449 M C 0.592 176.932 176.300 0.067 0.000 1.261 449 M CA 0.333 55.648 55.300 0.025 0.000 1.106 449 M CB 0.844 33.475 32.600 0.050 0.000 1.612 449 M HN 1.151 nan 8.290 nan 0.000 0.470 450 A N 5.329 128.175 122.820 0.044 0.000 2.450 450 A HA 0.531 4.852 4.320 0.002 0.000 0.255 450 A C -0.433 177.180 177.584 0.048 0.000 1.096 450 A CA -0.430 51.632 52.037 0.040 0.000 0.778 450 A CB -0.075 18.938 19.000 0.021 0.000 1.031 450 A HN 0.892 nan 8.150 nan 0.000 0.494 451 V N -1.051 118.888 119.914 0.042 0.000 3.159 451 V HA 0.933 5.053 4.120 0.002 0.000 0.308 451 V C -0.002 176.090 176.094 -0.003 0.000 1.190 451 V CA -0.562 61.754 62.300 0.026 0.000 1.037 451 V CB 1.336 33.180 31.823 0.035 0.000 1.060 451 V HN 1.669 nan 8.190 nan 0.000 0.437 452 A N 2.473 125.283 122.820 -0.015 0.000 2.305 452 A HA 0.909 5.230 4.320 0.002 0.000 0.322 452 A C -0.573 176.982 177.584 -0.048 0.000 1.187 452 A CA -0.616 51.406 52.037 -0.025 0.000 0.825 452 A CB 0.487 19.477 19.000 -0.015 0.000 1.164 452 A HN 0.934 nan 8.150 nan 0.000 0.498 453 I N 2.393 122.918 120.570 -0.075 0.000 2.420 453 I HA 0.231 4.402 4.170 0.002 0.000 0.282 453 I C -0.163 175.905 176.117 -0.081 0.000 1.019 453 I CA -0.194 61.011 61.300 -0.157 0.000 1.130 453 I CB 1.696 39.443 38.000 -0.422 0.000 1.262 453 I HN 0.569 nan 8.210 nan 0.000 0.454 454 K N 4.921 125.336 120.400 0.024 0.000 2.258 454 K HA 0.401 4.722 4.320 0.002 0.000 0.284 454 K C 0.212 176.975 176.600 0.271 0.000 1.051 454 K CA -0.362 56.027 56.287 0.171 0.000 0.923 454 K CB 1.097 33.738 32.500 0.235 0.000 1.046 454 K HN 0.652 nan 8.250 nan 0.000 0.474 455 T N -1.231 113.440 114.554 0.195 0.000 2.952 455 T HA 0.459 4.810 4.350 0.002 0.000 0.286 455 T C -0.307 174.358 174.700 -0.059 0.000 1.024 455 T CA -0.972 61.218 62.100 0.151 0.000 1.029 455 T CB 1.361 70.304 68.868 0.125 0.000 1.094 455 T HN 0.725 nan 8.240 nan 0.000 0.515 456 C N 2.245 121.385 119.300 -0.267 0.000 2.396 456 C HA 0.752 5.213 4.460 0.002 0.000 0.321 456 C C -0.410 174.483 174.990 -0.161 0.000 1.233 456 C CA -0.873 57.852 59.018 -0.489 0.000 1.440 456 C CB -0.113 26.846 27.740 -1.301 0.000 2.110 456 C HN 1.028 nan 8.230 nan 0.000 0.473 457 K N 4.488 124.855 120.400 -0.054 0.000 2.322 457 K HA 0.336 4.657 4.320 0.002 0.000 0.283 457 K C 0.602 177.195 176.600 -0.010 0.000 1.042 457 K CA 0.670 56.952 56.287 -0.009 0.000 0.958 457 K CB 0.191 32.698 32.500 0.013 0.000 0.984 457 K HN 0.837 nan 8.250 nan 0.000 0.473 458 N N 1.792 120.486 118.700 -0.009 0.000 2.727 458 N HA -0.200 4.541 4.740 0.002 0.000 0.251 458 N C -0.253 175.250 175.510 -0.010 0.000 1.040 458 N CA 0.844 53.892 53.050 -0.003 0.000 0.712 458 N CB -1.992 36.501 38.487 0.011 0.000 0.912 458 N HN 0.589 nan 8.380 nan 0.000 0.545 459 C N -1.507 117.769 119.300 -0.039 0.000 2.576 459 C HA 0.032 4.493 4.460 0.002 0.000 0.267 459 C C 2.408 177.385 174.990 -0.022 0.000 1.364 459 C CA 0.166 59.159 59.018 -0.043 0.000 1.723 459 C CB -1.129 26.562 27.740 -0.082 0.000 1.778 459 C HN 0.536 nan 8.230 nan 0.000 0.572 460 T N 0.672 115.215 114.554 -0.017 0.000 2.803 460 T HA -0.148 4.203 4.350 0.002 0.000 0.269 460 T C 1.094 175.792 174.700 -0.003 0.000 1.052 460 T CA 1.527 63.620 62.100 -0.012 0.000 1.136 460 T CB -0.167 68.696 68.868 -0.008 0.000 0.864 460 T HN 0.597 nan 8.240 nan 0.000 0.467 461 S N 1.331 117.034 115.700 0.004 0.000 2.455 461 S HA 0.055 4.526 4.470 0.002 0.000 0.278 461 S C 0.688 175.299 174.600 0.018 0.000 1.216 461 S CA -0.830 57.379 58.200 0.014 0.000 1.055 461 S CB 0.295 63.509 63.200 0.024 0.000 0.939 461 S HN 0.165 nan 8.310 nan 0.000 0.494 462 D N 3.280 123.690 120.400 0.016 0.000 2.269 462 D HA -0.081 4.560 4.640 0.002 0.000 0.208 462 D C 2.074 178.392 176.300 0.030 0.000 0.963 462 D CA 1.235 55.245 54.000 0.017 0.000 0.864 462 D CB -0.275 40.531 40.800 0.011 0.000 0.936 462 D HN 0.691 nan 8.370 nan 0.000 0.505 463 S N 0.775 116.497 115.700 0.038 0.000 2.368 463 S HA -0.141 4.330 4.470 0.002 0.000 0.224 463 S C 2.268 176.918 174.600 0.084 0.000 1.029 463 S CA 1.254 59.486 58.200 0.052 0.000 0.988 463 S CB -0.851 62.379 63.200 0.049 0.000 0.838 463 S HN 0.257 nan 8.310 nan 0.000 0.462 464 V N 1.058 121.033 119.914 0.101 0.000 2.871 464 V HA 0.133 4.254 4.120 0.002 0.000 0.256 464 V C 2.521 178.687 176.094 0.120 0.000 1.082 464 V CA 1.386 63.794 62.300 0.180 0.000 1.105 464 V CB -1.052 30.898 31.823 0.212 0.000 0.713 464 V HN 0.539 nan 8.190 nan 0.000 0.473 465 R N 0.825 121.362 120.500 0.062 0.000 2.092 465 R HA -0.097 4.244 4.340 0.002 0.000 0.231 465 R C 2.130 178.463 176.300 0.055 0.000 1.119 465 R CA 1.969 58.103 56.100 0.056 0.000 0.970 465 R CB -0.484 29.838 30.300 0.036 0.000 0.864 465 R HN 0.623 nan 8.270 nan 0.000 0.440 466 E N 0.772 120.996 120.200 0.040 0.000 2.072 466 E HA -0.206 4.145 4.350 0.002 0.000 0.191 466 E C 1.833 178.438 176.600 0.009 0.000 0.985 466 E CA 1.750 58.161 56.400 0.019 0.000 0.801 466 E CB 0.037 29.751 29.700 0.023 0.000 0.750 466 E HN 0.549 nan 8.360 nan 0.000 0.452 467 K N 0.141 120.570 120.400 0.049 0.000 2.228 467 K HA -0.087 4.234 4.320 0.002 0.000 0.202 467 K C 1.975 178.533 176.600 -0.071 0.000 1.051 467 K CA 0.742 57.072 56.287 0.072 0.000 0.960 467 K CB -0.218 32.411 32.500 0.215 0.000 0.743 467 K HN 0.014 nan 8.250 nan 0.000 0.458 468 F N 2.417 122.067 119.950 -0.500 0.000 2.075 468 F HA -0.012 4.516 4.527 0.002 0.000 0.297 468 F C 1.731 177.282 175.800 -0.415 0.000 1.113 468 F CA 1.245 58.684 58.000 -0.936 0.000 1.218 468 F CB -0.197 38.233 39.000 -0.948 0.000 0.984 468 F HN -0.105 nan 8.300 nan 0.000 0.472 469 L N -0.063 120.976 121.223 -0.308 0.000 2.217 469 L HA -0.158 4.183 4.340 0.002 0.000 0.211 469 L C 2.363 179.087 176.870 -0.244 0.000 1.107 469 L CA 1.004 55.660 54.840 -0.307 0.000 0.783 469 L CB -0.680 41.303 42.059 -0.127 0.000 0.919 469 L HN 0.221 nan 8.230 nan 0.000 0.442 470 Q N 0.809 120.508 119.800 -0.168 0.000 2.234 470 Q HA -0.230 4.111 4.340 0.002 0.000 0.206 470 Q C 1.859 177.781 176.000 -0.129 0.000 0.980 470 Q CA 1.595 57.329 55.803 -0.115 0.000 0.869 470 Q CB -0.022 28.688 28.738 -0.047 0.000 0.912 470 Q HN 0.488 nan 8.270 nan 0.000 0.436 471 E N -0.741 119.353 120.200 -0.176 0.000 2.150 471 E HA -0.131 4.220 4.350 0.002 0.000 0.193 471 E C 1.798 178.278 176.600 -0.199 0.000 0.985 471 E CA 0.748 57.061 56.400 -0.145 0.000 0.814 471 E CB -0.148 29.465 29.700 -0.146 0.000 0.752 471 E HN 0.493 nan 8.360 nan 0.000 0.466 472 A N 1.355 124.006 122.820 -0.282 0.000 1.898 472 A HA -0.120 4.201 4.320 0.002 0.000 0.216 472 A C 2.194 179.612 177.584 -0.277 0.000 1.181 472 A CA 0.829 52.698 52.037 -0.280 0.000 0.620 472 A CB -0.567 18.255 19.000 -0.297 0.000 0.819 472 A HN 0.117 nan 8.150 nan 0.000 0.442 473 L N -0.531 120.545 121.223 -0.245 0.000 2.079 473 L HA -0.194 4.146 4.340 0.002 0.000 0.210 473 L C 2.793 179.521 176.870 -0.238 0.000 1.081 473 L CA 1.764 56.459 54.840 -0.241 0.000 0.752 473 L CB -1.018 40.937 42.059 -0.175 0.000 0.896 473 L HN 0.355 nan 8.230 nan 0.000 0.433 474 T N -0.398 114.053 114.554 -0.171 0.000 2.635 474 T HA -0.219 4.132 4.350 0.002 0.000 0.267 474 T C 1.883 176.443 174.700 -0.235 0.000 1.040 474 T CA 1.445 63.469 62.100 -0.126 0.000 1.156 474 T CB -0.129 68.755 68.868 0.026 0.000 0.863 474 T HN 0.146 nan 8.240 nan 0.000 0.430 475 M N 0.554 120.017 119.600 -0.230 0.000 2.319 475 M HA 0.127 4.608 4.480 0.002 0.000 0.265 475 M C 2.191 178.334 176.300 -0.261 0.000 1.068 475 M CA 0.868 56.032 55.300 -0.226 0.000 1.118 475 M CB -1.099 31.357 32.600 -0.241 0.000 1.395 475 M HN 0.174 nan 8.290 nan 0.000 0.435 476 R N 1.201 121.491 120.500 -0.350 0.000 2.127 476 R HA -0.201 4.140 4.340 0.002 0.000 0.238 476 R C 2.097 178.192 176.300 -0.343 0.000 1.134 476 R CA 1.688 57.550 56.100 -0.396 0.000 0.975 476 R CB -0.094 29.897 30.300 -0.515 0.000 0.865 476 R HN 0.638 nan 8.270 nan 0.000 0.447 477 Q N -0.952 118.537 119.800 -0.519 0.000 2.472 477 Q HA -0.021 4.320 4.340 0.002 0.000 0.208 477 Q C -0.608 175.032 176.000 -0.600 0.000 0.958 477 Q CA 0.416 55.852 55.803 -0.611 0.000 0.932 477 Q CB 0.230 28.483 28.738 -0.808 0.000 1.007 477 Q HN 0.094 nan 8.270 nan 0.000 0.508 478 F N 1.126 121.015 119.950 -0.102 0.000 2.480 478 F HA 0.453 4.981 4.527 0.002 0.000 0.329 478 F C -0.461 175.343 175.800 0.008 0.000 1.091 478 F CA -1.713 56.298 58.000 0.019 0.000 0.972 478 F CB 1.682 40.637 39.000 -0.076 0.000 1.150 478 F HN -0.098 nan 8.300 nan 0.000 0.467 479 D N 1.615 122.163 120.400 0.247 0.000 2.323 479 D HA 0.174 4.815 4.640 0.002 0.000 0.242 479 D C -1.609 174.572 176.300 -0.198 0.000 1.347 479 D CA -0.125 53.890 54.000 0.025 0.000 0.988 479 D CB 0.367 41.190 40.800 0.038 0.000 1.314 479 D HN 0.602 nan 8.370 nan 0.000 0.564 480 H N 3.105 121.966 119.070 -0.349 0.000 2.974 480 H HA 0.300 4.857 4.556 0.002 0.000 0.366 480 H C -2.198 172.946 175.328 -0.307 0.000 1.155 480 H CA -1.538 54.218 56.048 -0.486 0.000 1.186 480 H CB 2.563 31.874 29.762 -0.752 0.000 1.799 480 H HN 0.088 nan 8.280 nan 0.000 0.541 481 P HA -0.074 nan 4.420 nan 0.000 0.221 481 P C 0.358 177.316 177.300 -0.570 0.000 1.145 481 P CA 1.237 63.991 63.100 -0.577 0.000 0.795 481 P CB 0.189 31.468 31.700 -0.703 0.000 0.775 482 H N -1.648 117.505 119.070 0.138 0.000 2.475 482 H HA 0.372 4.928 4.556 0.002 0.000 0.276 482 H C 0.296 175.673 175.328 0.083 0.000 1.126 482 H CA -0.245 55.878 56.048 0.126 0.000 1.023 482 H CB 0.387 30.224 29.762 0.124 0.000 1.669 482 H HN 0.196 nan 8.280 nan 0.000 0.573 483 I N 1.571 122.203 120.570 0.104 0.000 2.498 483 I HA 0.128 4.299 4.170 0.002 0.000 0.290 483 I C 0.442 176.549 176.117 -0.018 0.000 1.032 483 I CA -1.379 59.944 61.300 0.038 0.000 1.073 483 I CB 2.810 40.803 38.000 -0.012 0.000 1.251 483 I HN -0.162 nan 8.210 nan 0.000 0.426 484 V N 2.913 122.816 119.914 -0.018 0.000 2.694 484 V HA 0.130 4.251 4.120 0.002 0.000 0.306 484 V C 0.190 176.244 176.094 -0.065 0.000 1.054 484 V CA -0.178 62.099 62.300 -0.038 0.000 1.161 484 V CB 0.428 32.237 31.823 -0.024 0.000 0.916 484 V HN 0.847 nan 8.190 nan 0.000 0.490 485 K N 3.867 124.239 120.400 -0.047 0.000 2.172 485 K HA 0.503 4.824 4.320 0.002 0.000 0.276 485 K C -0.601 175.982 176.600 -0.027 0.000 1.013 485 K CA -0.987 55.279 56.287 -0.034 0.000 0.913 485 K CB 1.482 33.972 32.500 -0.017 0.000 1.055 485 K HN 0.825 nan 8.250 nan 0.000 0.461 486 L N 6.013 127.220 121.223 -0.026 0.000 2.360 486 L HA 0.076 4.417 4.340 0.002 0.000 0.276 486 L C 0.622 177.556 176.870 0.107 0.000 1.121 486 L CA 0.218 55.053 54.840 -0.009 0.000 0.845 486 L CB 0.521 42.523 42.059 -0.095 0.000 1.143 486 L HN 0.749 nan 8.230 nan 0.000 0.452 487 I N 3.687 124.293 120.570 0.060 0.000 2.628 487 I HA 0.393 4.564 4.170 0.002 0.000 0.255 487 I C 1.158 177.314 176.117 0.065 0.000 1.119 487 I CA 0.942 62.263 61.300 0.036 0.000 1.448 487 I CB -1.353 36.609 38.000 -0.063 0.000 1.133 487 I HN 0.750 nan 8.210 nan 0.000 0.438 488 G N 0.191 109.031 108.800 0.066 0.000 2.321 488 G HA2 0.480 4.441 3.960 0.002 0.000 0.296 488 G HA3 0.480 4.441 3.960 0.002 0.000 0.296 488 G C -1.560 173.358 174.900 0.031 0.000 1.287 488 G CA 0.115 45.290 45.100 0.124 0.000 0.846 488 G HN 0.115 nan 8.290 nan 0.000 0.508 489 V N -2.382 117.555 119.914 0.038 0.000 3.007 489 V HA 0.867 4.988 4.120 0.002 0.000 0.311 489 V C -0.590 175.526 176.094 0.036 0.000 1.120 489 V CA -1.181 61.135 62.300 0.027 0.000 0.980 489 V CB 1.950 33.766 31.823 -0.010 0.000 1.033 489 V HN 0.847 nan 8.190 nan 0.000 0.429 490 I N 2.800 123.409 120.570 0.065 0.000 2.420 490 I HA 0.358 4.529 4.170 0.002 0.000 0.282 490 I C 1.134 177.243 176.117 -0.012 0.000 1.019 490 I CA -0.181 61.123 61.300 0.006 0.000 1.130 490 I CB 2.135 40.112 38.000 -0.038 0.000 1.262 490 I HN 0.946 nan 8.210 nan 0.000 0.454 491 T N 0.524 115.064 114.554 -0.024 0.000 3.107 491 T HA 0.133 4.484 4.350 0.002 0.000 0.249 491 T C 0.534 175.212 174.700 -0.037 0.000 1.096 491 T CA -0.159 61.932 62.100 -0.015 0.000 1.012 491 T CB -0.150 68.711 68.868 -0.012 0.000 0.977 491 T HN 0.607 nan 8.240 nan 0.000 0.527 492 E N 1.642 121.796 120.200 -0.076 0.000 2.248 492 E HA 0.321 4.672 4.350 0.002 0.000 0.272 492 E C -1.090 175.428 176.600 -0.138 0.000 1.008 492 E CA -0.948 55.397 56.400 -0.092 0.000 0.856 492 E CB 0.695 30.339 29.700 -0.094 0.000 1.120 492 E HN 0.307 nan 8.360 nan 0.000 0.397 493 N N 2.506 121.137 118.700 -0.115 0.000 2.483 493 N HA 0.112 4.853 4.740 0.002 0.000 0.264 493 N C -2.114 173.282 175.510 -0.189 0.000 1.197 493 N CA -0.883 52.090 53.050 -0.128 0.000 0.927 493 N CB 0.183 38.622 38.487 -0.080 0.000 1.065 493 N HN 0.371 nan 8.380 nan 0.000 0.461 494 P HA 0.072 nan 4.420 nan 0.000 0.276 494 P C -0.614 176.504 177.300 -0.303 0.000 1.243 494 P CA -0.263 62.716 63.100 -0.203 0.000 0.768 494 P CB 0.745 32.382 31.700 -0.105 0.000 0.856 495 V N 4.406 124.263 119.914 -0.094 0.000 2.521 495 V HA 0.074 4.195 4.120 0.002 0.000 0.286 495 V C 0.013 176.313 176.094 0.343 0.000 1.034 495 V CA 0.204 62.532 62.300 0.046 0.000 1.045 495 V CB -0.351 31.549 31.823 0.128 0.000 0.974 495 V HN 0.553 nan 8.190 nan 0.000 0.480 496 W N 4.708 126.096 121.300 0.147 0.000 2.736 496 W HA 0.668 5.329 4.660 0.002 0.000 0.335 496 W C -0.437 176.152 176.519 0.118 0.000 1.059 496 W CA -1.574 55.866 57.345 0.157 0.000 1.226 496 W CB 1.399 30.892 29.460 0.054 0.000 1.416 496 W HN 0.307 nan 8.180 nan 0.000 0.505 497 I N 5.053 125.808 120.570 0.308 0.000 2.378 497 I HA 0.285 4.456 4.170 0.002 0.000 0.291 497 I C -0.311 175.828 176.117 0.037 0.000 0.992 497 I CA -0.930 60.402 61.300 0.054 0.000 1.154 497 I CB 1.212 39.108 38.000 -0.173 0.000 1.315 497 I HN -0.015 nan 8.210 nan 0.000 0.448 498 I N 6.929 127.497 120.570 -0.003 0.000 2.312 498 I HA 0.416 4.587 4.170 0.002 0.000 0.290 498 I C -0.048 176.038 176.117 -0.052 0.000 1.008 498 I CA -0.370 60.903 61.300 -0.046 0.000 1.226 498 I CB 1.051 38.979 38.000 -0.120 0.000 1.371 498 I HN 0.454 nan 8.210 nan 0.000 0.468 499 M N 3.880 123.455 119.600 -0.041 0.000 2.664 499 M HA 0.356 4.837 4.480 0.002 0.000 0.314 499 M C 0.232 176.520 176.300 -0.019 0.000 1.200 499 M CA -0.809 54.471 55.300 -0.032 0.000 0.916 499 M CB 1.736 34.318 32.600 -0.031 0.000 1.717 499 M HN 0.521 nan 8.290 nan 0.000 0.470 500 E N 1.532 121.724 120.200 -0.014 0.000 2.502 500 E HA 0.057 4.408 4.350 0.002 0.000 0.261 500 E C -1.361 175.232 176.600 -0.011 0.000 0.974 500 E CA -0.191 56.204 56.400 -0.008 0.000 0.936 500 E CB 0.685 30.376 29.700 -0.016 0.000 0.926 500 E HN 0.469 nan 8.360 nan 0.000 0.459 501 L N 5.605 126.824 121.223 -0.006 0.000 2.305 501 L HA 0.217 4.558 4.340 0.002 0.000 0.281 501 L C -1.084 175.774 176.870 -0.021 0.000 1.085 501 L CA -0.285 54.548 54.840 -0.011 0.000 0.813 501 L CB 0.872 42.929 42.059 -0.004 0.000 1.157 501 L HN 0.630 nan 8.230 nan 0.000 0.436 502 C N 3.893 123.176 119.300 -0.029 0.000 2.176 502 C HA 0.205 4.666 4.460 0.002 0.000 0.329 502 C C 1.891 176.851 174.990 -0.051 0.000 1.113 502 C CA -0.367 58.622 59.018 -0.048 0.000 1.562 502 C CB -0.313 27.393 27.740 -0.058 0.000 2.040 502 C HN 1.000 nan 8.230 nan 0.000 0.460 503 T N 1.869 116.396 114.554 -0.044 0.000 2.881 503 T HA -0.057 4.294 4.350 0.002 0.000 0.270 503 T C 1.413 176.095 174.700 -0.030 0.000 1.068 503 T CA 1.530 63.614 62.100 -0.028 0.000 1.131 503 T CB -0.091 68.769 68.868 -0.014 0.000 0.871 503 T HN 0.703 nan 8.240 nan 0.000 0.479 504 L N 0.129 121.308 121.223 -0.072 0.000 2.591 504 L HA 0.312 4.653 4.340 0.002 0.000 0.228 504 L C 1.632 178.468 176.870 -0.058 0.000 1.133 504 L CA 0.107 54.904 54.840 -0.071 0.000 0.880 504 L CB -0.754 41.187 42.059 -0.196 0.000 1.033 504 L HN 0.531 nan 8.230 nan 0.000 0.450 505 G N 0.804 109.565 108.800 -0.064 0.000 2.512 505 G HA2 -0.249 3.712 3.960 0.002 0.000 0.240 505 G HA3 -0.249 3.712 3.960 0.002 0.000 0.240 505 G C -0.326 174.552 174.900 -0.035 0.000 1.246 505 G CA -0.542 44.542 45.100 -0.027 0.000 0.919 505 G HN 0.301 nan 8.290 nan 0.000 0.577 506 E N 0.198 120.405 120.200 0.012 0.000 2.360 506 E HA 0.333 4.684 4.350 0.002 0.000 0.269 506 E C 1.445 178.075 176.600 0.051 0.000 1.022 506 E CA -0.187 56.228 56.400 0.024 0.000 0.887 506 E CB 1.392 31.119 29.700 0.044 0.000 0.990 506 E HN 0.544 nan 8.360 nan 0.000 0.426 507 L N 4.761 126.000 121.223 0.027 0.000 2.017 507 L HA -0.197 4.144 4.340 0.002 0.000 0.208 507 L C 2.058 179.018 176.870 0.150 0.000 1.073 507 L CA 1.827 56.701 54.840 0.057 0.000 0.745 507 L CB -0.170 41.894 42.059 0.009 0.000 0.894 507 L HN 0.495 nan 8.230 nan 0.000 0.432 508 R N -0.992 119.580 120.500 0.120 0.000 2.094 508 R HA -0.197 4.144 4.340 0.002 0.000 0.239 508 R C 2.521 178.896 176.300 0.126 0.000 1.137 508 R CA 1.710 57.886 56.100 0.127 0.000 0.943 508 R CB -0.939 29.433 30.300 0.120 0.000 0.850 508 R HN 0.489 nan 8.270 nan 0.000 0.433 509 S N 0.336 116.109 115.700 0.122 0.000 2.359 509 S HA -0.195 4.276 4.470 0.002 0.000 0.224 509 S C 1.729 176.412 174.600 0.139 0.000 1.035 509 S CA 1.278 59.545 58.200 0.112 0.000 1.018 509 S CB -0.324 62.936 63.200 0.100 0.000 0.876 509 S HN 0.348 nan 8.310 nan 0.000 0.448 510 F N 1.954 121.919 119.950 0.025 0.000 2.095 510 F HA -0.057 4.471 4.527 0.002 0.000 0.298 510 F C 1.852 177.686 175.800 0.057 0.000 1.104 510 F CA 1.670 59.687 58.000 0.028 0.000 1.232 510 F CB -0.393 38.607 39.000 -0.001 0.000 0.987 510 F HN 0.207 nan 8.300 nan 0.000 0.475 511 L N -0.388 120.911 121.223 0.127 0.000 2.093 511 L HA -0.204 4.137 4.340 0.002 0.000 0.208 511 L C 2.465 179.346 176.870 0.017 0.000 1.085 511 L CA 1.269 56.155 54.840 0.076 0.000 0.755 511 L CB -0.804 41.351 42.059 0.159 0.000 0.904 511 L HN 0.218 nan 8.230 nan 0.000 0.435 512 Q N -0.303 119.509 119.800 0.020 0.000 2.046 512 Q HA -0.179 4.162 4.340 0.002 0.000 0.200 512 Q C 2.345 178.311 176.000 -0.056 0.000 0.975 512 Q CA 1.985 57.782 55.803 -0.010 0.000 0.836 512 Q CB -0.250 28.503 28.738 0.025 0.000 0.896 512 Q HN 0.570 nan 8.270 nan 0.000 0.428 513 V N -1.495 118.382 119.914 -0.061 0.000 2.548 513 V HA -0.080 4.041 4.120 0.002 0.000 0.249 513 V C 1.414 177.437 176.094 -0.118 0.000 1.055 513 V CA 1.336 63.596 62.300 -0.068 0.000 1.065 513 V CB -0.306 31.491 31.823 -0.043 0.000 0.681 513 V HN 0.190 nan 8.190 nan 0.000 0.462 514 R N 0.373 120.741 120.500 -0.221 0.000 2.552 514 R HA 0.258 4.599 4.340 0.002 0.000 0.314 514 R C 1.758 177.927 176.300 -0.218 0.000 1.041 514 R CA 0.088 56.039 56.100 -0.248 0.000 1.076 514 R CB 0.075 30.085 30.300 -0.484 0.000 1.290 514 R HN 0.622 nan 8.270 nan 0.000 0.563 515 K N 0.735 120.956 120.400 -0.298 0.000 2.074 515 K HA -0.128 4.193 4.320 0.002 0.000 0.209 515 K C 0.467 176.581 176.600 -0.811 0.000 1.048 515 K CA 1.637 57.489 56.287 -0.725 0.000 0.926 515 K CB 0.044 31.969 32.500 -0.958 0.000 0.713 515 K HN 0.079 nan 8.250 nan 0.000 0.444 516 F N 0.037 119.851 119.950 -0.227 0.000 2.645 516 F HA 0.216 4.744 4.527 0.001 0.000 0.300 516 F C 1.396 177.138 175.800 -0.096 0.000 1.115 516 F CA -0.232 57.674 58.000 -0.157 0.000 1.355 516 F CB 0.927 39.851 39.000 -0.127 0.000 1.026 516 F HN -0.032 nan 8.300 nan 0.000 0.536 517 S N -0.747 114.959 115.700 0.011 0.000 2.554 517 S HA 0.320 4.791 4.470 0.002 0.000 0.227 517 S C 0.527 175.130 174.600 0.005 0.000 1.050 517 S CA -0.179 58.028 58.200 0.012 0.000 0.927 517 S CB 0.464 63.657 63.200 -0.011 0.000 0.859 517 S HN 0.024 nan 8.310 nan 0.000 0.494 518 L N 4.111 125.330 121.223 -0.006 0.000 2.290 518 L HA 0.299 4.640 4.340 0.002 0.000 0.284 518 L C -0.311 176.580 176.870 0.034 0.000 1.078 518 L CA -0.767 54.093 54.840 0.033 0.000 0.815 518 L CB 0.653 42.758 42.059 0.076 0.000 1.162 518 L HN 0.273 nan 8.230 nan 0.000 0.435 519 D N 2.677 123.084 120.400 0.011 0.000 2.344 519 D HA 0.004 4.645 4.640 0.002 0.000 0.244 519 D C 0.893 177.171 176.300 -0.036 0.000 1.134 519 D CA -0.652 53.345 54.000 -0.005 0.000 0.930 519 D CB 1.237 42.030 40.800 -0.011 0.000 1.175 519 D HN 0.271 nan 8.370 nan 0.000 0.437 520 L N 1.623 122.824 121.223 -0.036 0.000 2.079 520 L HA -0.134 4.207 4.340 0.002 0.000 0.210 520 L C 2.206 179.017 176.870 -0.099 0.000 1.081 520 L CA 2.401 57.202 54.840 -0.065 0.000 0.752 520 L CB -1.139 40.892 42.059 -0.047 0.000 0.896 520 L HN 0.601 nan 8.230 nan 0.000 0.433 521 A N -1.451 121.318 122.820 -0.084 0.000 1.948 521 A HA -0.235 4.086 4.320 0.002 0.000 0.220 521 A C 2.407 179.892 177.584 -0.165 0.000 1.177 521 A CA 2.170 54.149 52.037 -0.097 0.000 0.636 521 A CB -0.987 17.973 19.000 -0.067 0.000 0.815 521 A HN 0.562 nan 8.150 nan 0.000 0.449 522 S N -0.187 115.387 115.700 -0.211 0.000 2.368 522 S HA -0.074 4.397 4.470 0.002 0.000 0.224 522 S C 1.823 175.939 174.600 -0.807 0.000 1.029 522 S CA 1.420 59.357 58.200 -0.439 0.000 0.988 522 S CB -0.462 62.558 63.200 -0.299 0.000 0.838 522 S HN 0.530 nan 8.310 nan 0.000 0.462 523 L N 0.988 121.933 121.223 -0.464 0.000 2.046 523 L HA -0.110 4.231 4.340 0.002 0.000 0.208 523 L C 2.195 178.939 176.870 -0.210 0.000 1.077 523 L CA 1.215 55.856 54.840 -0.332 0.000 0.747 523 L CB -0.698 41.236 42.059 -0.208 0.000 0.896 523 L HN 0.301 nan 8.230 nan 0.000 0.432 524 I N -0.537 119.935 120.570 -0.163 0.000 2.315 524 I HA -0.283 3.888 4.170 0.002 0.000 0.248 524 I C 2.523 178.634 176.117 -0.009 0.000 1.117 524 I CA 0.805 62.068 61.300 -0.062 0.000 1.404 524 I CB -0.254 37.714 38.000 -0.055 0.000 1.071 524 I HN 0.205 nan 8.210 nan 0.000 0.419 525 L N 0.548 121.714 121.223 -0.095 0.000 2.013 525 L HA -0.266 4.075 4.340 0.002 0.000 0.212 525 L C 2.473 179.427 176.870 0.140 0.000 1.073 525 L CA 2.113 56.955 54.840 0.004 0.000 0.753 525 L CB -0.827 41.186 42.059 -0.077 0.000 0.890 525 L HN 0.139 nan 8.230 nan 0.000 0.432 526 Y N -0.029 120.316 120.300 0.076 0.000 2.145 526 Y HA -0.125 4.426 4.550 0.002 0.000 0.286 526 Y C 2.652 178.599 175.900 0.079 0.000 1.145 526 Y CA 0.719 58.852 58.100 0.055 0.000 1.148 526 Y CB -1.774 36.722 38.460 0.059 0.000 0.981 526 Y HN 0.301 nan 8.280 nan 0.000 0.507 527 A N -0.312 122.661 122.820 0.255 0.000 1.883 527 A HA -0.291 4.030 4.320 0.002 0.000 0.217 527 A C 2.200 179.975 177.584 0.318 0.000 1.186 527 A CA 1.937 54.137 52.037 0.272 0.000 0.624 527 A CB -1.509 17.583 19.000 0.153 0.000 0.822 527 A HN 0.543 nan 8.150 nan 0.000 0.444 528 Y N 0.554 120.930 120.300 0.128 0.000 2.145 528 Y HA -0.242 4.309 4.550 0.002 0.000 0.286 528 Y C 2.506 178.414 175.900 0.014 0.000 1.145 528 Y CA 2.282 60.431 58.100 0.082 0.000 1.148 528 Y CB -0.577 37.905 38.460 0.037 0.000 0.981 528 Y HN 0.459 nan 8.280 nan 0.000 0.507 529 Q N 0.003 119.689 119.800 -0.189 0.000 2.061 529 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 529 Q C 2.342 178.105 176.000 -0.395 0.000 0.984 529 Q CA 2.107 57.595 55.803 -0.526 0.000 0.846 529 Q CB -0.323 28.042 28.738 -0.622 0.000 0.902 529 Q HN 0.522 nan 8.270 nan 0.000 0.421 530 L N 0.645 121.775 121.223 -0.156 0.000 2.046 530 L HA -0.209 4.132 4.340 0.002 0.000 0.208 530 L C 2.721 179.375 176.870 -0.361 0.000 1.077 530 L CA 1.381 56.145 54.840 -0.127 0.000 0.747 530 L CB -0.744 41.393 42.059 0.130 0.000 0.896 530 L HN 0.307 nan 8.230 nan 0.000 0.432 531 S N -0.815 114.676 115.700 -0.347 0.000 2.399 531 S HA -0.212 4.259 4.470 0.002 0.000 0.231 531 S C 2.093 176.454 174.600 -0.398 0.000 1.022 531 S CA 1.564 59.479 58.200 -0.475 0.000 0.983 531 S CB -0.933 62.184 63.200 -0.138 0.000 0.803 531 S HN 0.609 nan 8.310 nan 0.000 0.480 532 T N 0.125 114.440 114.554 -0.398 0.000 2.777 532 T HA 0.134 4.485 4.350 0.002 0.000 0.266 532 T C 2.018 176.527 174.700 -0.317 0.000 1.040 532 T CA 1.224 63.176 62.100 -0.247 0.000 1.141 532 T CB -0.984 67.790 68.868 -0.156 0.000 0.868 532 T HN 0.579 nan 8.240 nan 0.000 0.444 533 A N 1.610 124.171 122.820 -0.432 0.000 1.902 533 A HA 0.198 4.519 4.320 0.002 0.000 0.217 533 A C 2.464 179.758 177.584 -0.484 0.000 1.181 533 A CA 1.392 53.030 52.037 -0.665 0.000 0.623 533 A CB -0.856 17.948 19.000 -0.328 0.000 0.818 533 A HN 0.559 nan 8.150 nan 0.000 0.443 534 L N -0.954 119.902 121.223 -0.613 0.000 2.156 534 L HA -0.091 4.250 4.340 0.002 0.000 0.208 534 L C 3.022 179.454 176.870 -0.730 0.000 1.095 534 L CA 0.805 55.087 54.840 -0.930 0.000 0.770 534 L CB -0.484 40.524 42.059 -1.752 0.000 0.914 534 L HN 0.412 nan 8.230 nan 0.000 0.439 535 A N -0.387 122.186 122.820 -0.412 0.000 1.933 535 A HA -0.280 4.041 4.320 0.002 0.000 0.218 535 A C 2.205 179.770 177.584 -0.032 0.000 1.175 535 A CA 1.529 53.514 52.037 -0.086 0.000 0.628 535 A CB -0.815 18.187 19.000 0.003 0.000 0.814 535 A HN 0.495 nan 8.150 nan 0.000 0.444 536 Y N 0.624 120.802 120.300 -0.204 0.000 2.145 536 Y HA -0.177 4.374 4.550 0.002 0.000 0.286 536 Y C 1.918 177.777 175.900 -0.067 0.000 1.145 536 Y CA 1.913 59.941 58.100 -0.121 0.000 1.148 536 Y CB -0.367 37.954 38.460 -0.233 0.000 0.981 536 Y HN 0.202 nan 8.280 nan 0.000 0.507 537 L N 0.327 121.429 121.223 -0.202 0.000 2.042 537 L HA -0.234 4.107 4.340 0.002 0.000 0.210 537 L C 2.585 179.435 176.870 -0.034 0.000 1.076 537 L CA 2.028 56.775 54.840 -0.156 0.000 0.749 537 L CB -0.703 41.323 42.059 -0.055 0.000 0.893 537 L HN 0.348 nan 8.230 nan 0.000 0.432 538 E N 0.334 120.515 120.200 -0.030 0.000 2.077 538 E HA -0.247 4.104 4.350 0.002 0.000 0.193 538 E C 2.234 178.860 176.600 0.043 0.000 0.989 538 E CA 1.586 58.032 56.400 0.077 0.000 0.800 538 E CB 0.044 29.860 29.700 0.193 0.000 0.746 538 E HN 0.492 nan 8.360 nan 0.000 0.452 539 S N -0.028 115.666 115.700 -0.010 0.000 2.447 539 S HA -0.095 4.376 4.470 0.002 0.000 0.233 539 S C 1.588 176.164 174.600 -0.041 0.000 1.006 539 S CA 0.830 59.022 58.200 -0.013 0.000 0.957 539 S CB -0.099 63.098 63.200 -0.005 0.000 0.773 539 S HN 0.184 nan 8.310 nan 0.000 0.507 540 K N 0.631 120.978 120.400 -0.089 0.000 2.404 540 K HA 0.268 4.589 4.320 0.002 0.000 0.194 540 K C -0.034 176.613 176.600 0.078 0.000 1.023 540 K CA -0.157 56.105 56.287 -0.041 0.000 1.094 540 K CB 0.037 32.470 32.500 -0.111 0.000 0.841 540 K HN 0.277 nan 8.250 nan 0.000 0.523 541 R N 0.040 120.591 120.500 0.084 0.000 3.525 541 R HA -0.198 4.143 4.340 0.002 0.000 0.276 541 R C -0.719 175.678 176.300 0.163 0.000 1.116 541 R CA 0.429 56.590 56.100 0.102 0.000 0.745 541 R CB -2.258 28.085 30.300 0.071 0.000 1.185 541 R HN 0.152 nan 8.270 nan 0.000 0.454 542 F N 0.398 120.381 119.950 0.054 0.000 2.411 542 F HA 0.425 4.953 4.527 0.001 0.000 0.352 542 F C 0.193 176.031 175.800 0.063 0.000 1.123 542 F CA -0.868 57.189 58.000 0.095 0.000 1.044 542 F CB 1.164 40.287 39.000 0.205 0.000 1.135 542 F HN -0.205 nan 8.300 nan 0.000 0.461 543 V N 7.078 126.676 119.914 -0.527 0.000 2.370 543 V HA 0.097 4.218 4.120 0.002 0.000 0.279 543 V C 0.934 176.691 176.094 -0.562 0.000 1.029 543 V CA -0.343 61.764 62.300 -0.322 0.000 0.870 543 V CB 1.011 32.742 31.823 -0.153 0.000 0.984 543 V HN 0.868 nan 8.190 nan 0.000 0.451 544 H N 5.111 124.003 119.070 -0.297 0.000 2.355 544 H HA 0.061 4.618 4.556 0.002 0.000 0.303 544 H C 1.514 176.703 175.328 -0.232 0.000 1.061 544 H CA 1.706 57.597 56.048 -0.262 0.000 1.368 544 H CB 0.424 30.058 29.762 -0.214 0.000 1.412 544 H HN 0.724 nan 8.280 nan 0.000 0.523 545 R N -0.743 119.812 120.500 0.093 0.000 3.840 545 R HA -0.167 4.174 4.340 0.002 0.000 0.464 545 R C -0.527 175.840 176.300 0.112 0.000 0.986 545 R CA 1.218 57.335 56.100 0.028 0.000 1.305 545 R CB -1.422 28.677 30.300 -0.334 0.000 1.950 545 R HN 0.301 nan 8.270 nan 0.000 0.526 546 D N 0.237 120.822 120.400 0.308 0.000 2.992 546 D HA 0.274 4.915 4.640 0.002 0.000 0.372 546 D C -0.681 175.689 176.300 0.116 0.000 1.374 546 D CA -0.249 53.857 54.000 0.178 0.000 0.769 546 D CB 0.317 41.154 40.800 0.063 0.000 1.215 546 D HN 0.156 nan 8.370 nan 0.000 0.473 547 I N 1.414 122.002 120.570 0.031 0.000 2.396 547 I HA 0.560 4.731 4.170 0.002 0.000 0.289 547 I C 0.387 176.540 176.117 0.060 0.000 1.056 547 I CA -0.036 61.221 61.300 -0.071 0.000 1.365 547 I CB 1.122 39.139 38.000 0.029 0.000 1.407 547 I HN 0.148 nan 8.210 nan 0.000 0.509 548 A N 4.504 127.322 122.820 -0.002 0.000 2.599 548 A HA 0.684 5.005 4.320 0.002 0.000 0.294 548 A C 0.345 177.973 177.584 0.073 0.000 1.055 548 A CA -0.080 51.946 52.037 -0.018 0.000 0.683 548 A CB 0.722 19.336 19.000 -0.644 0.000 1.278 548 A HN 0.729 nan 8.150 nan 0.000 0.412 549 A N 1.055 124.000 122.820 0.208 0.000 1.978 549 A HA -0.148 4.173 4.320 0.002 0.000 0.220 549 A C 1.947 179.585 177.584 0.090 0.000 1.170 549 A CA 2.018 54.152 52.037 0.162 0.000 0.636 549 A CB -0.627 18.500 19.000 0.212 0.000 0.810 549 A HN 1.219 nan 8.150 nan 0.000 0.448 550 R N -0.627 119.902 120.500 0.049 0.000 2.200 550 R HA -0.093 4.248 4.340 0.002 0.000 0.234 550 R C 0.231 176.534 176.300 0.004 0.000 1.127 550 R CA 1.699 57.806 56.100 0.012 0.000 0.989 550 R CB -0.458 29.813 30.300 -0.048 0.000 0.869 550 R HN 0.363 nan 8.270 nan 0.000 0.459 551 N N 0.591 119.292 118.700 0.001 0.000 2.238 551 N HA 0.144 4.885 4.740 0.002 0.000 0.222 551 N C -1.033 174.504 175.510 0.044 0.000 1.133 551 N CA 0.007 53.074 53.050 0.029 0.000 0.854 551 N CB 1.345 39.854 38.487 0.036 0.000 1.041 551 N HN -0.029 nan 8.380 nan 0.000 0.510 552 V N 1.443 121.377 119.914 0.032 0.000 2.581 552 V HA 0.497 4.618 4.120 0.002 0.000 0.303 552 V C 0.135 176.222 176.094 -0.011 0.000 1.041 552 V CA -0.731 61.579 62.300 0.017 0.000 0.907 552 V CB 2.363 34.197 31.823 0.018 0.000 0.994 552 V HN -0.034 nan 8.190 nan 0.000 0.442 553 L N 3.627 124.829 121.223 -0.034 0.000 2.319 553 L HA 0.698 5.039 4.340 0.002 0.000 0.267 553 L C -0.811 175.965 176.870 -0.158 0.000 1.011 553 L CA -1.012 53.785 54.840 -0.073 0.000 0.818 553 L CB 2.314 44.349 42.059 -0.040 0.000 1.316 553 L HN 0.332 nan 8.230 nan 0.000 0.432 554 V N 0.603 120.377 119.914 -0.234 0.000 2.334 554 V HA 0.157 4.278 4.120 0.002 0.000 0.281 554 V C 0.657 176.588 176.094 -0.271 0.000 1.016 554 V CA -0.057 62.005 62.300 -0.396 0.000 0.832 554 V CB 1.196 32.546 31.823 -0.788 0.000 0.999 554 V HN 0.935 nan 8.190 nan 0.000 0.439 555 S N 3.552 119.138 115.700 -0.191 0.000 2.406 555 S HA 0.420 4.891 4.470 0.002 0.000 0.224 555 S C 0.669 175.208 174.600 -0.102 0.000 1.030 555 S CA 0.877 59.010 58.200 -0.111 0.000 0.958 555 S CB 0.215 63.378 63.200 -0.061 0.000 0.811 555 S HN 1.085 nan 8.310 nan 0.000 0.489 556 A N -0.399 122.349 122.820 -0.120 0.000 2.599 556 A HA 0.528 4.849 4.320 0.002 0.000 0.290 556 A C 0.796 178.345 177.584 -0.058 0.000 1.101 556 A CA 0.167 52.169 52.037 -0.057 0.000 0.674 556 A CB -0.004 19.000 19.000 0.006 0.000 1.277 556 A HN 0.294 nan 8.150 nan 0.000 0.419 557 T N -1.902 112.691 114.554 0.065 0.000 2.977 557 T HA -0.083 4.268 4.350 0.002 0.000 0.271 557 T C 0.464 175.350 174.700 0.311 0.000 1.105 557 T CA 1.918 64.155 62.100 0.228 0.000 1.116 557 T CB -0.461 68.586 68.868 0.299 0.000 0.878 557 T HN 0.735 nan 8.240 nan 0.000 0.509 558 D N -0.537 119.992 120.400 0.214 0.000 2.501 558 D HA 0.265 4.906 4.640 0.002 0.000 0.226 558 D C -0.347 176.099 176.300 0.244 0.000 1.198 558 D CA -0.813 53.336 54.000 0.249 0.000 0.830 558 D CB -0.662 40.231 40.800 0.155 0.000 1.014 558 D HN 0.365 nan 8.370 nan 0.000 0.496 559 C N 1.274 120.680 119.300 0.177 0.000 2.817 559 C HA 0.604 5.065 4.460 0.002 0.000 0.385 559 C C -0.687 174.302 174.990 -0.002 0.000 1.050 559 C CA -0.555 58.552 59.018 0.149 0.000 1.245 559 C CB 0.166 27.977 27.740 0.119 0.000 1.706 559 C HN 0.253 nan 8.230 nan 0.000 0.488 560 V N 3.655 123.578 119.914 0.015 0.000 2.881 560 V HA 0.792 4.913 4.120 0.002 0.000 0.316 560 V C -0.764 175.383 176.094 0.088 0.000 1.070 560 V CA -0.576 61.669 62.300 -0.092 0.000 0.976 560 V CB 1.867 33.552 31.823 -0.230 0.000 1.038 560 V HN 0.844 nan 8.190 nan 0.000 0.446 561 K N 2.409 122.828 120.400 0.032 0.000 2.498 561 K HA 0.558 4.879 4.320 0.002 0.000 0.254 561 K C -1.380 175.254 176.600 0.057 0.000 0.933 561 K CA -0.839 55.498 56.287 0.083 0.000 0.806 561 K CB 2.698 35.227 32.500 0.049 0.000 1.301 561 K HN 0.657 nan 8.250 nan 0.000 0.432 562 L N 2.215 123.488 121.223 0.083 0.000 2.499 562 L HA 0.071 4.412 4.340 0.002 0.000 0.273 562 L C 1.139 178.108 176.870 0.165 0.000 1.195 562 L CA 0.061 54.973 54.840 0.120 0.000 0.882 562 L CB 0.099 42.262 42.059 0.173 0.000 1.133 562 L HN 0.798 nan 8.230 nan 0.000 0.483 563 G N 1.903 110.801 108.800 0.164 0.000 2.621 563 G HA2 0.061 4.022 3.960 0.002 0.000 0.271 563 G HA3 0.061 4.022 3.960 0.002 0.000 0.271 563 G C -0.518 174.528 174.900 0.244 0.000 1.236 563 G CA -0.540 44.648 45.100 0.147 0.000 0.958 563 G HN 0.723 nan 8.290 nan 0.000 0.512 564 D N -1.071 119.418 120.400 0.148 0.000 2.533 564 D HA -0.020 4.621 4.640 0.002 0.000 0.236 564 D C 0.902 177.393 176.300 0.319 0.000 1.137 564 D CA -0.046 54.032 54.000 0.130 0.000 0.867 564 D CB 0.175 41.013 40.800 0.063 0.000 1.170 564 D HN 0.059 nan 8.370 nan 0.000 0.474 565 F N 2.395 122.349 119.950 0.007 0.000 2.407 565 F HA 0.139 4.667 4.527 0.001 0.000 0.299 565 F C 2.367 178.165 175.800 -0.004 0.000 1.097 565 F CA 0.764 58.750 58.000 -0.024 0.000 1.422 565 F CB -1.023 37.953 39.000 -0.040 0.000 1.067 565 F HN 0.543 nan 8.300 nan 0.000 0.539 566 G N 0.207 109.131 108.800 0.207 0.000 2.394 566 G HA2 -0.023 3.938 3.960 0.002 0.000 0.215 566 G HA3 -0.023 3.938 3.960 0.002 0.000 0.215 566 G C 1.071 176.071 174.900 0.167 0.000 1.165 566 G CA 0.085 45.286 45.100 0.168 0.000 0.784 566 G HN 0.131 nan 8.290 nan 0.000 0.535 585 P HA 0.156 nan 4.420 nan 0.000 0.226 585 P C 1.048 178.561 177.300 0.356 0.000 1.783 585 P CA -0.312 62.920 63.100 0.220 0.000 0.980 585 P CB 0.033 31.773 31.700 0.067 0.000 1.967 586 I N 1.011 121.717 120.570 0.226 0.000 2.185 586 I HA -0.260 3.911 4.170 0.002 0.000 0.246 586 I C 1.865 178.049 176.117 0.112 0.000 1.088 586 I CA 1.644 63.011 61.300 0.112 0.000 1.347 586 I CB -1.007 37.000 38.000 0.012 0.000 1.041 586 I HN 0.232 nan 8.210 nan 0.000 0.415 587 K N -0.913 119.598 120.400 0.184 0.000 2.442 587 K HA -0.149 4.172 4.320 0.002 0.000 0.198 587 K C 1.838 178.430 176.600 -0.015 0.000 1.042 587 K CA 0.849 57.126 56.287 -0.016 0.000 0.958 587 K CB -0.029 32.394 32.500 -0.129 0.000 0.766 587 K HN 0.457 nan 8.250 nan 0.000 0.474 588 W N 0.153 121.562 121.300 0.182 0.000 3.107 588 W HA 0.238 4.899 4.660 0.001 0.000 0.293 588 W C 0.348 177.045 176.519 0.295 0.000 1.239 588 W CA -0.427 57.072 57.345 0.257 0.000 1.653 588 W CB 0.236 29.830 29.460 0.222 0.000 1.068 588 W HN 0.013 nan 8.180 nan 0.000 0.615 589 M N 0.450 120.238 119.600 0.314 0.000 2.274 589 M HA 0.374 4.855 4.480 0.002 0.000 0.344 589 M C 0.628 176.671 176.300 -0.428 0.000 1.161 589 M CA -0.220 55.122 55.300 0.070 0.000 1.126 589 M CB 1.221 33.840 32.600 0.031 0.000 1.522 589 M HN -0.266 nan 8.290 nan 0.000 0.461 590 A N 4.105 126.534 122.820 -0.652 0.000 2.425 590 A HA 0.295 4.616 4.320 0.002 0.000 0.242 590 A C -1.641 175.353 177.584 -0.984 0.000 1.077 590 A CA -1.220 50.029 52.037 -1.313 0.000 0.781 590 A CB -0.496 18.102 19.000 -0.670 0.000 1.020 590 A HN 0.665 nan 8.150 nan 0.000 0.494 591 P HA -0.230 nan 4.420 nan 0.000 0.216 591 P C 1.087 178.033 177.300 -0.590 0.000 1.150 591 P CA 1.746 64.402 63.100 -0.739 0.000 0.843 591 P CB 0.009 31.235 31.700 -0.790 0.000 0.787 592 E N 0.176 120.051 120.200 -0.541 0.000 2.268 592 E HA -0.076 4.275 4.350 0.002 0.000 0.195 592 E C 1.630 177.997 176.600 -0.389 0.000 0.995 592 E CA 1.078 57.284 56.400 -0.323 0.000 0.836 592 E CB -0.990 28.598 29.700 -0.188 0.000 0.763 592 E HN 0.183 nan 8.360 nan 0.000 0.491 593 S N 1.142 116.520 115.700 -0.537 0.000 2.377 593 S HA 0.051 4.522 4.470 0.002 0.000 0.223 593 S C 2.151 176.466 174.600 -0.475 0.000 1.030 593 S CA 0.785 58.550 58.200 -0.726 0.000 0.970 593 S CB -0.212 62.505 63.200 -0.805 0.000 0.830 593 S HN 0.203 nan 8.310 nan 0.000 0.473 594 I N 2.222 122.549 120.570 -0.405 0.000 2.179 594 I HA -0.215 3.956 4.170 0.002 0.000 0.242 594 I C 2.049 177.946 176.117 -0.367 0.000 1.088 594 I CA 1.279 62.392 61.300 -0.312 0.000 1.357 594 I CB -0.465 37.350 38.000 -0.307 0.000 1.051 594 I HN 0.308 nan 8.210 nan 0.000 0.409 595 N N -0.174 118.190 118.700 -0.560 0.000 2.171 595 N HA -0.074 4.667 4.740 0.002 0.000 0.184 595 N C 0.743 175.722 175.510 -0.884 0.000 1.021 595 N CA 1.143 53.645 53.050 -0.914 0.000 0.854 595 N CB 0.147 37.700 38.487 -1.556 0.000 0.994 595 N HN 0.184 nan 8.380 nan 0.000 0.426 596 F N -0.532 119.320 119.950 -0.162 0.000 2.838 596 F HA 0.420 4.948 4.527 0.002 0.000 0.329 596 F C 0.043 175.758 175.800 -0.142 0.000 1.116 596 F CA -0.469 57.454 58.000 -0.129 0.000 1.155 596 F CB 0.538 39.465 39.000 -0.121 0.000 1.106 596 F HN -0.274 nan 8.300 nan 0.000 0.538 597 R N 0.827 121.261 120.500 -0.109 0.000 3.641 597 R HA -0.232 4.109 4.340 0.002 0.000 0.286 597 R C 0.223 176.399 176.300 -0.207 0.000 1.153 597 R CA 0.282 56.306 56.100 -0.127 0.000 0.775 597 R CB -1.939 28.430 30.300 0.116 0.000 1.215 597 R HN 0.426 nan 8.270 nan 0.000 0.474 598 R N 0.570 120.868 120.500 -0.337 0.000 2.265 598 R HA 0.368 4.709 4.340 0.002 0.000 0.314 598 R C -0.671 175.307 176.300 -0.537 0.000 1.053 598 R CA 0.037 55.989 56.100 -0.247 0.000 0.931 598 R CB 0.414 30.639 30.300 -0.125 0.000 1.024 598 R HN -0.073 nan 8.270 nan 0.000 0.457 599 F N 2.567 122.507 119.950 -0.016 0.000 2.507 599 F HA 0.311 4.839 4.527 0.001 0.000 0.328 599 F C 0.323 176.114 175.800 -0.016 0.000 1.136 599 F CA -0.394 57.594 58.000 -0.019 0.000 0.930 599 F CB 2.286 41.267 39.000 -0.031 0.000 1.166 599 F HN 0.516 nan 8.300 nan 0.000 0.436 600 T N -2.037 112.603 114.554 0.143 0.000 2.778 600 T HA 0.320 4.671 4.350 0.002 0.000 0.293 600 T C 0.695 175.467 174.700 0.121 0.000 1.144 600 T CA -0.651 61.507 62.100 0.096 0.000 1.010 600 T CB 1.512 70.410 68.868 0.050 0.000 1.325 600 T HN 0.213 nan 8.240 nan 0.000 0.515 601 S N 0.064 115.832 115.700 0.114 0.000 2.399 601 S HA -0.024 4.447 4.470 0.002 0.000 0.231 601 S C 2.337 177.004 174.600 0.112 0.000 1.022 601 S CA 1.239 59.542 58.200 0.172 0.000 0.983 601 S CB -0.914 62.393 63.200 0.179 0.000 0.803 601 S HN 0.875 nan 8.310 nan 0.000 0.480 602 A N 1.623 124.475 122.820 0.054 0.000 1.969 602 A HA -0.084 4.237 4.320 0.002 0.000 0.218 602 A C 2.327 179.961 177.584 0.084 0.000 1.169 602 A CA 1.799 53.849 52.037 0.022 0.000 0.635 602 A CB -0.803 18.206 19.000 0.015 0.000 0.810 602 A HN 0.623 nan 8.150 nan 0.000 0.445 603 S N 0.070 115.828 115.700 0.096 0.000 2.402 603 S HA -0.163 4.308 4.470 0.002 0.000 0.229 603 S C 1.400 176.157 174.600 0.261 0.000 1.021 603 S CA 1.336 59.611 58.200 0.124 0.000 0.974 603 S CB -0.473 62.736 63.200 0.014 0.000 0.800 603 S HN 0.458 nan 8.310 nan 0.000 0.484 604 D N 1.623 122.191 120.400 0.279 0.000 2.149 604 D HA -0.040 4.601 4.640 0.002 0.000 0.198 604 D C 2.054 178.622 176.300 0.446 0.000 0.990 604 D CA 0.936 55.171 54.000 0.393 0.000 0.839 604 D CB -0.565 40.517 40.800 0.469 0.000 0.948 604 D HN 0.318 nan 8.370 nan 0.000 0.460 605 V N 0.717 120.712 119.914 0.134 0.000 2.343 605 V HA -0.209 3.912 4.120 0.002 0.000 0.247 605 V C 2.159 178.386 176.094 0.222 0.000 1.051 605 V CA 1.353 63.580 62.300 -0.122 0.000 1.036 605 V CB -0.461 31.118 31.823 -0.408 0.000 0.654 605 V HN 0.409 nan 8.190 nan 0.000 0.451 606 W N 0.565 121.945 121.300 0.133 0.000 2.335 606 W HA -0.235 4.426 4.660 0.001 0.000 0.311 606 W C 2.385 179.137 176.519 0.388 0.000 1.213 606 W CA 2.285 59.795 57.345 0.275 0.000 1.274 606 W CB -0.515 29.074 29.460 0.215 0.000 1.148 606 W HN 0.259 nan 8.180 nan 0.000 0.498 607 M N -0.604 119.422 119.600 0.710 0.000 2.108 607 M HA -0.240 4.241 4.480 0.002 0.000 0.261 607 M C 2.204 178.839 176.300 0.559 0.000 1.066 607 M CA 1.970 57.657 55.300 0.645 0.000 1.107 607 M CB -1.249 31.666 32.600 0.526 0.000 1.356 607 M HN -0.104 nan 8.290 nan 0.000 0.406 608 F N 1.331 121.495 119.950 0.356 0.000 2.171 608 F HA -0.036 4.492 4.527 0.002 0.000 0.300 608 F C 2.171 178.101 175.800 0.216 0.000 1.090 608 F CA 1.480 59.655 58.000 0.291 0.000 1.293 608 F CB -0.880 38.359 39.000 0.398 0.000 1.013 608 F HN 0.062 nan 8.300 nan 0.000 0.486 609 G N 0.029 108.844 108.800 0.025 0.000 2.440 609 G HA2 -0.224 3.737 3.960 0.002 0.000 0.218 609 G HA3 -0.224 3.737 3.960 0.002 0.000 0.218 609 G C 1.775 176.794 174.900 0.198 0.000 1.154 609 G CA 1.301 46.248 45.100 -0.255 0.000 0.767 609 G HN 0.333 nan 8.290 nan 0.000 0.552 610 V N 0.181 120.383 119.914 0.480 0.000 2.343 610 V HA -0.210 3.911 4.120 0.002 0.000 0.247 610 V C 2.942 179.257 176.094 0.367 0.000 1.051 610 V CA 1.625 64.154 62.300 0.382 0.000 1.036 610 V CB -0.800 31.130 31.823 0.177 0.000 0.654 610 V HN 0.575 nan 8.190 nan 0.000 0.451 611 C N -0.008 119.493 119.300 0.335 0.000 2.413 611 C HA -0.233 4.228 4.460 0.002 0.000 0.276 611 C C 2.871 177.920 174.990 0.097 0.000 1.236 611 C CA 1.696 60.877 59.018 0.271 0.000 1.735 611 C CB -0.874 27.023 27.740 0.262 0.000 2.031 611 C HN 0.559 nan 8.230 nan 0.000 0.474 612 M N -1.212 118.299 119.600 -0.148 0.000 2.108 612 M HA -0.175 4.305 4.480 0.002 0.000 0.261 612 M C 2.088 178.403 176.300 0.025 0.000 1.066 612 M CA 2.339 57.530 55.300 -0.183 0.000 1.107 612 M CB -0.698 31.657 32.600 -0.408 0.000 1.356 612 M HN 0.734 nan 8.290 nan 0.000 0.406 613 W N 1.791 123.081 121.300 -0.016 0.000 2.335 613 W HA -0.202 4.458 4.660 0.001 0.000 0.311 613 W C 2.048 178.574 176.519 0.012 0.000 1.213 613 W CA 1.857 59.234 57.345 0.054 0.000 1.274 613 W CB -0.161 29.405 29.460 0.178 0.000 1.148 613 W HN 0.208 nan 8.180 nan 0.000 0.498 614 E N 0.109 120.494 120.200 0.310 0.000 2.058 614 E HA -0.282 4.069 4.350 0.002 0.000 0.194 614 E C 2.087 178.662 176.600 -0.042 0.000 0.997 614 E CA 2.022 58.511 56.400 0.149 0.000 0.801 614 E CB -0.581 29.310 29.700 0.319 0.000 0.746 614 E HN 0.397 nan 8.360 nan 0.000 0.450 615 I N 0.591 121.155 120.570 -0.011 0.000 2.179 615 I HA -0.276 3.895 4.170 0.002 0.000 0.242 615 I C 2.193 178.167 176.117 -0.238 0.000 1.088 615 I CA 0.965 62.235 61.300 -0.050 0.000 1.357 615 I CB -0.137 37.883 38.000 0.033 0.000 1.051 615 I HN 0.072 nan 8.210 nan 0.000 0.409 616 L N -0.243 120.818 121.223 -0.270 0.000 2.376 616 L HA -0.082 4.259 4.340 0.002 0.000 0.219 616 L C 2.033 178.620 176.870 -0.473 0.000 1.133 616 L CA 1.024 55.644 54.840 -0.367 0.000 0.816 616 L CB -0.267 41.639 42.059 -0.255 0.000 0.933 616 L HN 0.263 nan 8.230 nan 0.000 0.449 617 M N -1.267 118.013 119.600 -0.534 0.000 2.494 617 M HA 0.094 4.575 4.480 0.002 0.000 0.232 617 M C 0.180 176.358 176.300 -0.204 0.000 1.137 617 M CA 0.317 55.321 55.300 -0.495 0.000 1.012 617 M CB -0.722 31.347 32.600 -0.885 0.000 1.567 617 M HN 0.271 nan 8.290 nan 0.000 0.486 618 H N 0.109 119.060 119.070 -0.199 0.000 2.770 618 H HA -0.157 4.400 4.556 0.002 0.000 0.309 618 H C 1.138 176.421 175.328 -0.075 0.000 1.206 618 H CA 0.816 56.785 56.048 -0.132 0.000 1.147 618 H CB -1.993 27.648 29.762 -0.201 0.000 1.422 618 H HN 0.700 nan 8.280 nan 0.000 0.420 619 G N -0.925 107.887 108.800 0.018 0.000 2.149 619 G HA2 -0.276 3.685 3.960 0.002 0.000 0.235 619 G HA3 -0.276 3.685 3.960 0.002 0.000 0.235 619 G C 0.293 175.245 174.900 0.086 0.000 1.018 619 G CA 0.170 45.316 45.100 0.077 0.000 0.728 619 G HN 0.448 nan 8.290 nan 0.000 0.508 620 V N 0.625 120.561 119.914 0.036 0.000 2.649 620 V HA 0.327 4.448 4.120 0.002 0.000 0.292 620 V C 1.081 177.302 176.094 0.211 0.000 1.055 620 V CA -0.196 62.152 62.300 0.079 0.000 1.023 620 V CB 1.431 33.253 31.823 -0.002 0.000 0.992 620 V HN 0.357 nan 8.190 nan 0.000 0.480 621 K N 5.762 126.304 120.400 0.238 0.000 2.237 621 K HA 0.327 4.648 4.320 0.002 0.000 0.270 621 K C -2.327 174.387 176.600 0.190 0.000 1.015 621 K CA -1.301 55.146 56.287 0.267 0.000 0.949 621 K CB 0.629 33.286 32.500 0.262 0.000 0.976 621 K HN 0.464 nan 8.250 nan 0.000 0.472 622 P HA 0.058 nan 4.420 nan 0.000 0.274 622 P C -0.575 176.505 177.300 -0.366 0.000 1.231 622 P CA -0.205 62.552 63.100 -0.573 0.000 0.790 622 P CB 0.205 31.336 31.700 -0.949 0.000 0.951 623 F N -2.767 116.972 119.950 -0.353 0.000 3.074 623 F HA -0.197 4.331 4.527 0.001 0.000 0.287 623 F C 0.829 176.562 175.800 -0.111 0.000 0.932 623 F CA 0.627 58.488 58.000 -0.232 0.000 0.995 623 F CB -2.641 36.203 39.000 -0.260 0.000 0.966 623 F HN 0.319 nan 8.300 nan 0.000 0.721 624 Q N 0.911 120.740 119.800 0.049 0.000 2.300 624 Q HA 0.421 4.762 4.340 0.002 0.000 0.280 624 Q C 1.298 177.339 176.000 0.068 0.000 1.033 624 Q CA 1.469 57.315 55.803 0.072 0.000 0.903 624 Q CB 0.768 29.550 28.738 0.074 0.000 1.195 624 Q HN 0.727 nan 8.270 nan 0.000 0.386 625 G N 1.891 110.729 108.800 0.064 0.000 2.168 625 G HA2 -0.231 3.730 3.960 0.002 0.000 0.263 625 G HA3 -0.231 3.730 3.960 0.002 0.000 0.263 625 G C -0.255 174.670 174.900 0.043 0.000 0.977 625 G CA 0.219 45.349 45.100 0.049 0.000 0.659 625 G HN 0.537 nan 8.290 nan 0.000 0.533 626 V N 1.038 120.984 119.914 0.054 0.000 2.427 626 V HA 0.411 4.532 4.120 0.002 0.000 0.286 626 V C 0.775 176.866 176.094 -0.006 0.000 1.034 626 V CA -0.983 61.333 62.300 0.026 0.000 0.893 626 V CB 1.718 33.572 31.823 0.051 0.000 0.982 626 V HN 0.285 nan 8.190 nan 0.000 0.452 627 K N 3.155 123.538 120.400 -0.028 0.000 2.326 627 K HA 0.181 4.502 4.320 0.002 0.000 0.275 627 K C 1.071 177.627 176.600 -0.074 0.000 1.018 627 K CA -0.050 56.217 56.287 -0.034 0.000 0.962 627 K CB 0.667 33.148 32.500 -0.032 0.000 0.953 627 K HN 0.612 nan 8.250 nan 0.000 0.475 628 N N 1.784 120.451 118.700 -0.055 0.000 2.060 628 N HA -0.233 4.508 4.740 0.002 0.000 0.195 628 N C 1.013 176.455 175.510 -0.113 0.000 1.028 628 N CA 1.204 54.208 53.050 -0.077 0.000 0.861 628 N CB -0.051 38.420 38.487 -0.027 0.000 1.029 628 N HN 0.442 nan 8.380 nan 0.000 0.428 629 N N 0.967 119.616 118.700 -0.085 0.000 2.430 629 N HA -0.110 4.631 4.740 0.002 0.000 0.186 629 N C 0.413 175.856 175.510 -0.112 0.000 1.032 629 N CA 0.986 53.982 53.050 -0.090 0.000 0.893 629 N CB -0.166 38.283 38.487 -0.063 0.000 0.957 629 N HN 0.299 nan 8.380 nan 0.000 0.442 630 D N -0.653 119.671 120.400 -0.127 0.000 2.350 630 D HA 0.065 4.706 4.640 0.002 0.000 0.213 630 D C 1.829 178.003 176.300 -0.210 0.000 1.031 630 D CA 0.038 53.956 54.000 -0.136 0.000 0.861 630 D CB 0.340 41.078 40.800 -0.103 0.000 0.926 630 D HN -0.010 nan 8.370 nan 0.000 0.520 631 V N 0.978 120.712 119.914 -0.301 0.000 2.295 631 V HA -0.206 3.915 4.120 0.002 0.000 0.246 631 V C 2.372 178.259 176.094 -0.344 0.000 1.049 631 V CA 0.984 62.986 62.300 -0.497 0.000 1.024 631 V CB -0.239 31.213 31.823 -0.619 0.000 0.648 631 V HN 0.146 nan 8.190 nan 0.000 0.447 632 I N 1.305 121.727 120.570 -0.246 0.000 2.286 632 I HA -0.116 4.055 4.170 0.002 0.000 0.248 632 I C 2.298 178.345 176.117 -0.116 0.000 1.115 632 I CA 1.743 62.935 61.300 -0.180 0.000 1.392 632 I CB -0.948 36.942 38.000 -0.183 0.000 1.065 632 I HN 0.229 nan 8.210 nan 0.000 0.418 633 G N 0.034 108.764 108.800 -0.117 0.000 2.440 633 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 633 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 633 G C 1.893 176.755 174.900 -0.065 0.000 1.154 633 G CA 0.796 45.847 45.100 -0.081 0.000 0.767 633 G HN 0.348 nan 8.290 nan 0.000 0.552 634 R N -0.156 120.293 120.500 -0.086 0.000 2.073 634 R HA 0.042 4.383 4.340 0.002 0.000 0.234 634 R C 2.634 178.934 176.300 -0.001 0.000 1.134 634 R CA 1.252 57.326 56.100 -0.044 0.000 0.952 634 R CB -0.411 29.859 30.300 -0.050 0.000 0.850 634 R HN 0.384 nan 8.270 nan 0.000 0.433 635 I N 0.838 121.408 120.570 -0.001 0.000 2.208 635 I HA -0.268 3.903 4.170 0.002 0.000 0.245 635 I C 1.904 178.089 176.117 0.113 0.000 1.097 635 I CA 1.498 62.864 61.300 0.110 0.000 1.363 635 I CB -0.285 37.792 38.000 0.128 0.000 1.051 635 I HN 0.243 nan 8.210 nan 0.000 0.413 636 E N 0.548 120.774 120.200 0.044 0.000 2.274 636 E HA -0.153 4.198 4.350 0.002 0.000 0.194 636 E C 1.381 177.942 176.600 -0.065 0.000 0.996 636 E CA 0.571 56.949 56.400 -0.037 0.000 0.840 636 E CB -0.102 29.570 29.700 -0.046 0.000 0.772 636 E HN 0.423 nan 8.360 nan 0.000 0.491 637 N N -0.308 118.376 118.700 -0.027 0.000 2.521 637 N HA -0.021 4.720 4.740 0.002 0.000 0.188 637 N C 0.987 176.494 175.510 -0.005 0.000 1.146 637 N CA 0.949 53.986 53.050 -0.022 0.000 0.893 637 N CB 0.793 39.271 38.487 -0.014 0.000 0.975 637 N HN 0.305 nan 8.380 nan 0.000 0.451 638 G N 0.109 108.919 108.800 0.016 0.000 2.175 638 G HA2 -0.266 3.694 3.960 0.002 0.000 0.244 638 G HA3 -0.266 3.694 3.960 0.002 0.000 0.244 638 G C -0.167 174.768 174.900 0.059 0.000 0.982 638 G CA -0.152 44.973 45.100 0.042 0.000 0.641 638 G HN 0.418 nan 8.290 nan 0.000 0.527 639 E N 0.662 120.892 120.200 0.051 0.000 2.383 639 E HA 0.578 4.928 4.350 0.002 0.000 0.264 639 E C 0.516 177.139 176.600 0.037 0.000 1.050 639 E CA -0.052 56.376 56.400 0.046 0.000 0.896 639 E CB 0.579 30.304 29.700 0.042 0.000 0.982 639 E HN 0.203 nan 8.360 nan 0.000 0.424 640 R N 1.415 121.912 120.500 -0.005 0.000 2.774 640 R HA 0.374 4.715 4.340 0.002 0.000 0.272 640 R C -0.647 175.504 176.300 -0.249 0.000 1.000 640 R CA -1.045 54.972 56.100 -0.139 0.000 0.906 640 R CB 0.826 31.130 30.300 0.007 0.000 1.227 640 R HN 0.453 nan 8.270 nan 0.000 0.468 641 L N 4.047 124.874 121.223 -0.661 0.000 2.559 641 L HA 0.066 4.407 4.340 0.002 0.000 0.282 641 L C -1.539 175.294 176.870 -0.061 0.000 1.232 641 L CA -0.797 53.589 54.840 -0.756 0.000 0.885 641 L CB -0.030 41.041 42.059 -1.646 0.000 1.131 641 L HN 0.235 nan 8.230 nan 0.000 0.498 642 P HA 0.033 nan 4.420 nan 0.000 0.276 642 P C -0.552 176.770 177.300 0.037 0.000 1.252 642 P CA -0.765 62.395 63.100 0.100 0.000 0.802 642 P CB 0.756 32.485 31.700 0.049 0.000 1.035 643 M N 2.206 121.455 119.600 -0.585 0.000 2.303 643 M HA 0.147 4.628 4.480 0.002 0.000 0.350 643 M C -2.146 173.979 176.300 -0.292 0.000 1.518 643 M CA -1.376 53.401 55.300 -0.872 0.000 1.070 643 M CB -0.251 31.765 32.600 -0.973 0.000 1.910 643 M HN 0.151 nan 8.290 nan 0.000 0.458 644 P HA 0.148 nan 4.420 nan 0.000 0.266 644 P C -2.550 174.643 177.300 -0.179 0.000 1.195 644 P CA -0.628 62.319 63.100 -0.255 0.000 0.768 644 P CB -0.253 31.218 31.700 -0.380 0.000 0.838 645 P HA -0.055 nan 4.420 nan 0.000 0.262 645 P C -0.092 177.162 177.300 -0.077 0.000 1.182 645 P CA 0.745 63.792 63.100 -0.089 0.000 0.761 645 P CB -0.218 31.444 31.700 -0.064 0.000 0.795 646 N N -1.345 117.320 118.700 -0.058 0.000 2.909 646 N HA -0.196 4.545 4.740 0.002 0.000 0.242 646 N C -0.108 175.371 175.510 -0.052 0.000 0.975 646 N CA 0.380 53.405 53.050 -0.042 0.000 0.921 646 N CB -1.917 36.558 38.487 -0.020 0.000 1.112 646 N HN 0.448 nan 8.380 nan 0.000 0.581 647 C N 1.995 121.252 119.300 -0.072 0.000 2.576 647 C HA 0.316 4.777 4.460 0.002 0.000 0.401 647 C C -1.810 173.164 174.990 -0.027 0.000 1.314 647 C CA -1.635 57.347 59.018 -0.060 0.000 1.855 647 C CB -0.258 27.441 27.740 -0.068 0.000 2.537 647 C HN 0.162 nan 8.230 nan 0.000 0.578 648 P HA 0.141 nan 4.420 nan 0.000 0.264 648 P C -2.020 175.298 177.300 0.031 0.000 1.193 648 P CA -0.643 62.457 63.100 -0.001 0.000 0.763 648 P CB 0.223 31.918 31.700 -0.008 0.000 0.810 649 P HA -0.213 nan 4.420 nan 0.000 0.218 649 P C 1.473 178.814 177.300 0.069 0.000 1.148 649 P CA 1.759 64.906 63.100 0.079 0.000 0.822 649 P CB -0.464 31.268 31.700 0.054 0.000 0.784 650 T N -2.171 112.400 114.554 0.027 0.000 2.720 650 T HA -0.196 4.154 4.350 0.002 0.000 0.268 650 T C 1.716 176.409 174.700 -0.011 0.000 1.037 650 T CA 1.147 63.249 62.100 0.003 0.000 1.144 650 T CB -1.242 67.623 68.868 -0.005 0.000 0.864 650 T HN -0.031 nan 8.240 nan 0.000 0.444 651 L N -0.223 121.002 121.223 0.003 0.000 2.072 651 L HA 0.143 4.484 4.340 0.002 0.000 0.205 651 L C 2.363 179.221 176.870 -0.020 0.000 1.079 651 L CA 1.381 56.211 54.840 -0.016 0.000 0.752 651 L CB -1.153 40.900 42.059 -0.010 0.000 0.906 651 L HN 0.317 nan 8.230 nan 0.000 0.436 652 Y N -0.502 119.750 120.300 -0.080 0.000 2.181 652 Y HA -0.244 4.307 4.550 0.002 0.000 0.288 652 Y C 2.929 178.756 175.900 -0.121 0.000 1.146 652 Y CA 1.712 59.764 58.100 -0.079 0.000 1.164 652 Y CB -0.704 37.745 38.460 -0.017 0.000 0.982 652 Y HN 0.329 nan 8.280 nan 0.000 0.515 653 S N -0.211 115.395 115.700 -0.158 0.000 2.365 653 S HA -0.228 4.242 4.470 0.002 0.000 0.225 653 S C 2.088 176.503 174.600 -0.307 0.000 1.039 653 S CA 1.614 59.674 58.200 -0.233 0.000 1.033 653 S CB -0.839 62.306 63.200 -0.093 0.000 0.887 653 S HN 0.475 nan 8.310 nan 0.000 0.447 654 L N 1.474 122.552 121.223 -0.243 0.000 2.012 654 L HA -0.039 4.302 4.340 0.002 0.000 0.210 654 L C 2.366 178.971 176.870 -0.441 0.000 1.073 654 L CA 2.006 56.694 54.840 -0.253 0.000 0.748 654 L CB -0.709 41.260 42.059 -0.151 0.000 0.891 654 L HN 0.417 nan 8.230 nan 0.000 0.431 655 M N -1.144 118.102 119.600 -0.590 0.000 2.082 655 M HA -0.244 4.237 4.480 0.002 0.000 0.258 655 M C 2.146 177.562 176.300 -1.474 0.000 1.069 655 M CA 2.594 57.258 55.300 -1.060 0.000 1.102 655 M CB -0.977 31.027 32.600 -0.992 0.000 1.336 655 M HN 0.561 nan 8.290 nan 0.000 0.404 656 T N -1.531 112.378 114.554 -1.074 0.000 2.881 656 T HA -0.107 4.244 4.350 0.002 0.000 0.270 656 T C 1.615 176.048 174.700 -0.445 0.000 1.068 656 T CA 1.090 62.778 62.100 -0.686 0.000 1.131 656 T CB -0.315 68.265 68.868 -0.480 0.000 0.871 656 T HN 0.390 nan 8.240 nan 0.000 0.479 657 K N 0.189 120.336 120.400 -0.423 0.000 2.097 657 K HA 0.033 4.354 4.320 0.002 0.000 0.205 657 K C 2.501 178.937 176.600 -0.274 0.000 1.050 657 K CA 1.282 57.411 56.287 -0.262 0.000 0.938 657 K CB -0.486 31.895 32.500 -0.199 0.000 0.718 657 K HN 0.406 nan 8.250 nan 0.000 0.442 658 C N -0.019 118.998 119.300 -0.472 0.000 2.419 658 C HA -0.083 4.378 4.460 0.002 0.000 0.283 658 C C 1.266 176.058 174.990 -0.329 0.000 1.373 658 C CA 0.089 58.852 59.018 -0.426 0.000 1.781 658 C CB -0.795 26.585 27.740 -0.601 0.000 1.886 658 C HN 0.560 nan 8.230 nan 0.000 0.520 659 W N 1.058 122.086 121.300 -0.454 0.000 3.151 659 W HA 0.557 5.218 4.660 0.002 0.000 0.424 659 W C 0.744 177.170 176.519 -0.155 0.000 1.012 659 W CA -1.472 55.394 57.345 -0.798 0.000 2.018 659 W CB -1.292 27.517 29.460 -1.086 0.000 1.087 659 W HN 0.192 nan 8.180 nan 0.000 0.740 660 A N 0.493 123.417 122.820 0.174 0.000 2.546 660 A HA -0.061 4.260 4.320 0.002 0.000 0.243 660 A C 0.848 178.689 177.584 0.428 0.000 1.063 660 A CA 0.102 52.287 52.037 0.246 0.000 0.757 660 A CB 0.220 19.303 19.000 0.139 0.000 0.991 660 A HN 0.390 nan 8.150 nan 0.000 0.503 661 Y N 1.896 122.367 120.300 0.285 0.000 2.181 661 Y HA -0.139 4.412 4.550 0.002 0.000 0.288 661 Y C 1.110 177.098 175.900 0.148 0.000 1.146 661 Y CA 2.176 60.421 58.100 0.243 0.000 1.164 661 Y CB 0.192 38.739 38.460 0.144 0.000 0.982 661 Y HN 0.696 nan 8.280 nan 0.000 0.515 662 D N 0.921 121.467 120.400 0.243 0.000 2.339 662 D HA 0.045 4.686 4.640 0.002 0.000 0.256 662 D C -1.805 174.540 176.300 0.074 0.000 1.214 662 D CA -2.187 51.889 54.000 0.127 0.000 0.877 662 D CB 1.279 42.164 40.800 0.141 0.000 1.111 662 D HN 0.117 nan 8.370 nan 0.000 0.478 663 P HA -0.170 nan 4.420 nan 0.000 0.218 663 P C 1.273 178.590 177.300 0.028 0.000 1.148 663 P CA 1.022 64.137 63.100 0.026 0.000 0.822 663 P CB -0.016 31.675 31.700 -0.015 0.000 0.784 664 S N -0.505 115.210 115.700 0.025 0.000 2.474 664 S HA -0.072 4.399 4.470 0.002 0.000 0.235 664 S C 1.863 176.476 174.600 0.022 0.000 0.997 664 S CA 0.534 58.746 58.200 0.020 0.000 0.949 664 S CB -0.823 62.388 63.200 0.020 0.000 0.766 664 S HN 0.153 nan 8.310 nan 0.000 0.517 665 R N 0.511 121.033 120.500 0.036 0.000 2.300 665 R HA 0.262 4.603 4.340 0.002 0.000 0.199 665 R C 0.427 176.737 176.300 0.016 0.000 0.920 665 R CA -0.037 56.083 56.100 0.032 0.000 1.046 665 R CB 0.153 30.485 30.300 0.053 0.000 0.984 665 R HN 0.380 nan 8.270 nan 0.000 0.493 666 R N 1.885 122.394 120.500 0.015 0.000 2.539 666 R HA 0.173 4.514 4.340 0.002 0.000 0.275 666 R C -2.162 174.106 176.300 -0.053 0.000 1.077 666 R CA -1.679 54.410 56.100 -0.018 0.000 1.097 666 R CB 0.101 30.402 30.300 0.002 0.000 1.018 666 R HN -0.052 nan 8.270 nan 0.000 0.483 667 P HA 0.063 nan 4.420 nan 0.000 0.272 667 P C -0.627 176.596 177.300 -0.128 0.000 1.230 667 P CA -0.118 62.932 63.100 -0.082 0.000 0.788 667 P CB 0.685 32.337 31.700 -0.079 0.000 0.949 668 R N 0.708 121.157 120.500 -0.085 0.000 2.637 668 R HA 0.191 4.532 4.340 0.002 0.000 0.269 668 R C 1.275 177.518 176.300 -0.094 0.000 1.089 668 R CA -0.364 55.679 56.100 -0.095 0.000 1.177 668 R CB -0.167 30.132 30.300 -0.002 0.000 1.091 668 R HN 0.395 nan 8.270 nan 0.000 0.540 669 F N 0.428 120.371 119.950 -0.011 0.000 2.216 669 F HA -0.206 4.322 4.527 0.002 0.000 0.300 669 F C 2.710 178.488 175.800 -0.037 0.000 1.085 669 F CA 1.634 59.600 58.000 -0.056 0.000 1.326 669 F CB -0.472 38.458 39.000 -0.116 0.000 1.027 669 F HN 0.571 nan 8.300 nan 0.000 0.497 670 T N -0.802 113.852 114.554 0.167 0.000 2.867 670 T HA -0.153 4.198 4.350 0.002 0.000 0.268 670 T C 1.827 176.583 174.700 0.094 0.000 1.057 670 T CA 1.671 63.840 62.100 0.114 0.000 1.136 670 T CB -0.144 68.780 68.868 0.094 0.000 0.874 670 T HN 0.368 nan 8.240 nan 0.000 0.466 671 E N 0.383 120.625 120.200 0.069 0.000 2.072 671 E HA -0.010 4.341 4.350 0.002 0.000 0.190 671 E C 2.303 178.942 176.600 0.066 0.000 0.982 671 E CA 0.913 57.343 56.400 0.051 0.000 0.803 671 E CB -0.193 29.518 29.700 0.018 0.000 0.755 671 E HN 0.448 nan 8.360 nan 0.000 0.453 672 L N 1.247 122.516 121.223 0.077 0.000 2.042 672 L HA -0.226 4.115 4.340 0.002 0.000 0.210 672 L C 2.658 179.633 176.870 0.174 0.000 1.076 672 L CA 1.330 56.246 54.840 0.126 0.000 0.749 672 L CB -0.381 41.792 42.059 0.190 0.000 0.893 672 L HN 0.066 nan 8.230 nan 0.000 0.432 673 K N 0.292 120.790 120.400 0.163 0.000 2.044 673 K HA -0.242 4.079 4.320 0.002 0.000 0.210 673 K C 2.123 178.881 176.600 0.263 0.000 1.049 673 K CA 1.631 58.030 56.287 0.187 0.000 0.927 673 K CB -0.162 32.399 32.500 0.102 0.000 0.713 673 K HN 0.281 nan 8.250 nan 0.000 0.443 674 A N 0.883 123.806 122.820 0.171 0.000 1.902 674 A HA -0.183 4.138 4.320 0.002 0.000 0.217 674 A C 2.103 179.748 177.584 0.102 0.000 1.181 674 A CA 1.402 53.518 52.037 0.132 0.000 0.623 674 A CB -0.479 18.574 19.000 0.088 0.000 0.818 674 A HN 0.403 nan 8.150 nan 0.000 0.443 675 Q N -0.403 119.452 119.800 0.092 0.000 2.083 675 Q HA -0.025 4.316 4.340 0.002 0.000 0.198 675 Q C 2.190 178.233 176.000 0.071 0.000 0.969 675 Q CA 1.055 56.894 55.803 0.059 0.000 0.838 675 Q CB -0.413 28.348 28.738 0.039 0.000 0.900 675 Q HN 0.709 nan 8.270 nan 0.000 0.436 676 L N 0.369 121.676 121.223 0.140 0.000 2.083 676 L HA -0.169 4.172 4.340 0.002 0.000 0.209 676 L C 2.644 179.555 176.870 0.068 0.000 1.083 676 L CA 0.988 55.929 54.840 0.168 0.000 0.752 676 L CB -0.464 41.792 42.059 0.329 0.000 0.899 676 L HN 0.176 nan 8.230 nan 0.000 0.433 677 S N -0.529 115.190 115.700 0.032 0.000 2.359 677 S HA -0.239 4.232 4.470 0.002 0.000 0.224 677 S C 2.161 176.674 174.600 -0.146 0.000 1.035 677 S CA 2.234 60.289 58.200 -0.241 0.000 1.018 677 S CB -0.307 62.816 63.200 -0.130 0.000 0.876 677 S HN 0.667 nan 8.310 nan 0.000 0.448 678 T N -0.046 114.476 114.554 -0.054 0.000 2.857 678 T HA 0.064 4.414 4.350 0.002 0.000 0.266 678 T C 1.839 176.512 174.700 -0.043 0.000 1.048 678 T CA 1.248 63.322 62.100 -0.043 0.000 1.139 678 T CB -0.675 68.183 68.868 -0.016 0.000 0.874 678 T HN 0.456 nan 8.240 nan 0.000 0.455 679 I N 0.736 121.288 120.570 -0.031 0.000 2.226 679 I HA -0.065 4.106 4.170 0.002 0.000 0.245 679 I C 2.477 178.565 176.117 -0.047 0.000 1.100 679 I CA 0.968 62.252 61.300 -0.028 0.000 1.374 679 I CB -0.465 37.529 38.000 -0.011 0.000 1.057 679 I HN 0.216 nan 8.210 nan 0.000 0.413 680 L N 0.795 121.975 121.223 -0.073 0.000 2.017 680 L HA -0.197 4.144 4.340 0.002 0.000 0.208 680 L C 2.490 179.303 176.870 -0.095 0.000 1.073 680 L CA 1.945 56.726 54.840 -0.099 0.000 0.745 680 L CB -0.743 41.212 42.059 -0.173 0.000 0.894 680 L HN 0.151 nan 8.230 nan 0.000 0.432 681 E N -0.243 119.894 120.200 -0.104 0.000 2.077 681 E HA -0.279 4.072 4.350 0.002 0.000 0.193 681 E C 2.060 178.628 176.600 -0.053 0.000 0.989 681 E CA 1.396 57.748 56.400 -0.080 0.000 0.800 681 E CB -0.168 29.486 29.700 -0.077 0.000 0.746 681 E HN 0.663 nan 8.360 nan 0.000 0.452 682 E N 1.443 121.615 120.200 -0.046 0.000 2.077 682 E HA -0.224 4.127 4.350 0.002 0.000 0.193 682 E C 1.965 178.546 176.600 -0.033 0.000 0.989 682 E CA 1.696 58.076 56.400 -0.033 0.000 0.800 682 E CB -0.097 29.587 29.700 -0.027 0.000 0.746 682 E HN 0.065 nan 8.360 nan 0.000 0.452 683 E N 0.819 120.996 120.200 -0.039 0.000 2.047 683 E HA -0.153 4.198 4.350 0.002 0.000 0.191 683 E C 1.759 178.337 176.600 -0.036 0.000 0.987 683 E CA 1.631 58.009 56.400 -0.037 0.000 0.799 683 E CB -0.118 29.555 29.700 -0.045 0.000 0.752 683 E HN 0.278 nan 8.360 nan 0.000 0.449 684 K N -0.519 119.855 120.400 -0.043 0.000 2.218 684 K HA -0.164 4.157 4.320 0.002 0.000 0.205 684 K C 2.246 178.829 176.600 -0.027 0.000 1.046 684 K CA 1.484 57.749 56.287 -0.037 0.000 0.933 684 K CB -0.494 31.980 32.500 -0.043 0.000 0.728 684 K HN 0.281 nan 8.250 nan 0.000 0.454 685 L N 0.935 122.142 121.223 -0.027 0.000 2.313 685 L HA 0.003 4.344 4.340 0.002 0.000 0.214 685 L C 1.341 178.201 176.870 -0.017 0.000 1.119 685 L CA 1.226 56.054 54.840 -0.021 0.000 0.809 685 L CB -0.737 41.309 42.059 -0.021 0.000 0.933 685 L HN 0.264 nan 8.230 nan 0.000 0.449 686 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 686 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 686 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 686 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 686 Q HN 0.000 nan 8.270 nan 0.000 0.481