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 2fh3_1_B DATA FIRST_RESID 414 DATA SEQUENCE DDGTGQKQIW RIEGSNKVPV DPATYGQFYG GDSYIILYNY RXXXXQGQII DATA SEQUENCE YNWQGAQSTQ DEVAASAILT AQLDEELGGT PVQSRVVQGK EPAHLMSLFG DATA SEQUENCE GKPMIIYKGG TSREGGQTAP ASTRLFQVRA NSAGATRAVE VLPKAGALNS DATA SEQUENCE NDAFVLKTPS AAYLWVGTGA SEAEKTGAQE LLRVLRAQPV QVAEGSEPDG DATA SEQUENCE FWEALGGKAA YRTSPRLKDK KMDAHPPRLF ACSNKIGRFV IEEVPGELMQ DATA SEQUENCE EDLATDDVML LDTWDQVFVW VGKDSQEEEK TEALTSAKRY IETDPANRDR DATA SEQUENCE RTPITVVKQG FEPPSFVGWF LGWDDDYW 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 414 D HA 0.000 nan 4.640 nan 0.000 0.175 414 D C 0.000 176.456 176.300 0.259 0.000 2.045 414 D CA 0.000 54.144 54.000 0.240 0.000 0.868 414 D CB 0.000 41.047 40.800 0.412 0.000 0.688 415 D N 2.436 122.953 120.400 0.195 0.000 2.328 415 D HA 0.212 4.851 4.640 -0.000 0.000 0.226 415 D C 1.476 177.819 176.300 0.070 0.000 1.066 415 D CA 0.605 54.675 54.000 0.117 0.000 0.861 415 D CB -0.269 40.578 40.800 0.078 0.000 0.912 415 D HN 0.917 nan 8.370 nan 0.000 0.521 416 G N 0.503 109.369 108.800 0.112 0.000 2.153 416 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 416 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 416 G C 0.985 175.931 174.900 0.076 0.000 0.994 416 G CA 1.012 46.051 45.100 -0.102 0.000 0.698 416 G HN 0.591 nan 8.290 nan 0.000 0.521 417 T N -1.747 112.904 114.554 0.160 0.000 3.081 417 T HA 0.468 4.818 4.350 -0.000 0.000 0.250 417 T C 1.584 176.336 174.700 0.085 0.000 1.100 417 T CA 0.915 63.074 62.100 0.097 0.000 1.038 417 T CB 0.632 69.533 68.868 0.056 0.000 0.962 417 T HN 1.368 nan 8.240 nan 0.000 0.516 418 G N 1.248 110.102 108.800 0.090 0.000 2.554 418 G HA2 0.319 4.279 3.960 -0.000 0.000 0.238 418 G HA3 0.319 4.279 3.960 -0.000 0.000 0.238 418 G C -0.354 174.386 174.900 -0.267 0.000 1.259 418 G CA -0.552 44.394 45.100 -0.257 0.000 0.843 418 G HN 0.346 nan 8.290 nan 0.000 0.582 419 Q N 0.199 119.865 119.800 -0.224 0.000 2.247 419 Q HA 0.171 4.511 4.340 -0.000 0.000 0.288 419 Q C 0.657 176.570 176.000 -0.145 0.000 1.079 419 Q CA 0.559 56.288 55.803 -0.124 0.000 0.932 419 Q CB 0.351 29.037 28.738 -0.087 0.000 1.133 419 Q HN 0.627 nan 8.270 nan 0.000 0.377 420 K N 2.331 122.730 120.400 -0.003 0.000 2.340 420 K HA 0.594 4.914 4.320 -0.000 0.000 0.244 420 K C -0.808 175.820 176.600 0.048 0.000 0.973 420 K CA -0.913 55.404 56.287 0.049 0.000 0.828 420 K CB 1.654 34.242 32.500 0.147 0.000 1.226 420 K HN 0.489 nan 8.250 nan 0.000 0.437 421 Q N 1.432 121.203 119.800 -0.048 0.000 2.397 421 Q HA 0.541 4.881 4.340 -0.000 0.000 0.275 421 Q C -1.016 174.702 176.000 -0.471 0.000 1.090 421 Q CA -0.805 54.836 55.803 -0.270 0.000 0.809 421 Q CB 2.703 31.165 28.738 -0.461 0.000 1.362 421 Q HN 0.535 nan 8.270 nan 0.000 0.431 422 I N 1.094 121.252 120.570 -0.687 0.000 2.447 422 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 422 I C -0.697 175.214 176.117 -0.344 0.000 1.023 422 I CA -0.739 60.295 61.300 -0.442 0.000 1.083 422 I CB 1.263 38.894 38.000 -0.615 0.000 1.245 422 I HN 0.395 nan 8.210 nan 0.000 0.434 423 W N 4.801 126.187 121.300 0.144 0.000 2.578 423 W HA 0.591 5.250 4.660 -0.000 0.000 0.364 423 W C 0.034 176.660 176.519 0.179 0.000 1.144 423 W CA -0.710 56.722 57.345 0.146 0.000 1.242 423 W CB 1.922 31.445 29.460 0.106 0.000 1.382 423 W HN 0.296 nan 8.180 nan 0.000 0.625 424 R N 1.657 122.325 120.500 0.280 0.000 2.564 424 R HA 0.320 4.660 4.340 -0.000 0.000 0.284 424 R C -1.303 174.976 176.300 -0.035 0.000 1.031 424 R CA -0.852 55.201 56.100 -0.078 0.000 0.904 424 R CB 1.546 31.686 30.300 -0.268 0.000 1.199 424 R HN 0.419 nan 8.270 nan 0.000 0.443 425 I N 3.792 124.317 120.570 -0.076 0.000 2.505 425 I HA 0.031 4.200 4.170 -0.000 0.000 0.287 425 I C 0.207 176.299 176.117 -0.042 0.000 1.104 425 I CA 0.969 62.256 61.300 -0.022 0.000 1.387 425 I CB 0.592 38.590 38.000 -0.003 0.000 1.404 425 I HN 0.401 nan 8.210 nan 0.000 0.528 426 E N 5.551 125.742 120.200 -0.015 0.000 2.346 426 E HA 0.494 4.844 4.350 -0.000 0.000 0.239 426 E C 0.704 177.298 176.600 -0.010 0.000 0.943 426 E CA -0.197 56.192 56.400 -0.019 0.000 0.751 426 E CB 0.979 30.672 29.700 -0.011 0.000 1.241 426 E HN 0.842 nan 8.360 nan 0.000 0.423 427 G N 2.203 110.994 108.800 -0.014 0.000 2.561 427 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.289 427 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.289 427 G C 0.912 175.807 174.900 -0.008 0.000 1.169 427 G CA 0.296 45.390 45.100 -0.011 0.000 0.980 427 G HN 0.455 nan 8.290 nan 0.000 0.550 428 S N 1.844 117.540 115.700 -0.007 0.000 2.603 428 S HA 0.166 4.636 4.470 -0.000 0.000 0.220 428 S C 0.702 175.297 174.600 -0.009 0.000 0.967 428 S CA 0.560 58.755 58.200 -0.008 0.000 0.920 428 S CB -0.107 63.088 63.200 -0.008 0.000 0.773 428 S HN 0.564 nan 8.310 nan 0.000 0.529 429 N N 2.520 121.219 118.700 -0.003 0.000 2.370 429 N HA 0.269 5.009 4.740 -0.000 0.000 0.303 429 N C -0.636 174.884 175.510 0.016 0.000 1.103 429 N CA -0.496 52.556 53.050 0.003 0.000 0.848 429 N CB 1.408 39.904 38.487 0.015 0.000 1.235 429 N HN 0.354 nan 8.380 nan 0.000 0.496 430 K N -0.493 119.916 120.400 0.015 0.000 2.185 430 K HA 0.585 4.905 4.320 -0.000 0.000 0.269 430 K C -1.055 175.664 176.600 0.197 0.000 0.987 430 K CA -0.609 55.723 56.287 0.075 0.000 0.865 430 K CB 1.052 33.526 32.500 -0.044 0.000 1.090 430 K HN 0.101 nan 8.250 nan 0.000 0.450 431 V N 3.513 123.589 119.914 0.270 0.000 2.540 431 V HA 0.343 4.463 4.120 -0.000 0.000 0.302 431 V C -2.403 173.869 176.094 0.296 0.000 1.035 431 V CA -2.466 59.985 62.300 0.253 0.000 0.873 431 V CB 1.507 33.406 31.823 0.127 0.000 0.992 431 V HN 0.819 nan 8.190 nan 0.000 0.428 432 P HA 0.123 nan 4.420 nan 0.000 0.267 432 P C -0.367 176.963 177.300 0.050 0.000 1.205 432 P CA 0.082 63.169 63.100 -0.020 0.000 0.765 432 P CB 0.472 32.147 31.700 -0.040 0.000 0.828 433 V N 3.149 123.103 119.914 0.067 0.000 2.686 433 V HA 0.039 4.159 4.120 -0.000 0.000 0.295 433 V C 0.871 177.069 176.094 0.174 0.000 1.055 433 V CA -0.324 62.072 62.300 0.160 0.000 1.050 433 V CB 0.493 32.432 31.823 0.194 0.000 0.984 433 V HN 0.548 nan 8.190 nan 0.000 0.482 434 D N 6.283 126.742 120.400 0.097 0.000 2.502 434 D HA 0.004 4.644 4.640 -0.000 0.000 0.249 434 D C -1.473 174.753 176.300 -0.123 0.000 1.188 434 D CA -1.275 52.724 54.000 -0.001 0.000 0.890 434 D CB 1.349 42.150 40.800 0.001 0.000 1.140 434 D HN 0.237 nan 8.370 nan 0.000 0.505 435 P HA -0.164 nan 4.420 nan 0.000 0.218 435 P C 0.785 177.686 177.300 -0.665 0.000 1.146 435 P CA 1.776 64.315 63.100 -0.935 0.000 0.820 435 P CB 0.119 31.465 31.700 -0.590 0.000 0.778 436 A N -1.090 121.544 122.820 -0.311 0.000 2.167 436 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 436 A C 1.711 179.217 177.584 -0.130 0.000 1.151 436 A CA 1.647 53.569 52.037 -0.191 0.000 0.735 436 A CB -1.235 17.691 19.000 -0.124 0.000 0.802 436 A HN 0.324 nan 8.150 nan 0.000 0.467 437 T N -4.187 110.308 114.554 -0.098 0.000 3.134 437 T HA 0.280 4.629 4.350 -0.000 0.000 0.260 437 T C 0.159 174.809 174.700 -0.082 0.000 1.027 437 T CA -0.427 61.632 62.100 -0.069 0.000 0.913 437 T CB -0.726 68.129 68.868 -0.022 0.000 1.046 437 T HN 0.373 nan 8.240 nan 0.000 0.553 438 Y N 1.745 121.909 120.300 -0.227 0.000 2.729 438 Y HA 0.309 4.859 4.550 -0.000 0.000 0.331 438 Y C 1.813 177.506 175.900 -0.346 0.000 1.208 438 Y CA 0.426 58.377 58.100 -0.247 0.000 1.521 438 Y CB 0.290 38.727 38.460 -0.038 0.000 1.233 438 Y HN 0.503 nan 8.280 nan 0.000 0.539 439 G N 2.907 111.298 108.800 -0.682 0.000 2.278 439 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.210 439 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.210 439 G C -0.325 174.052 174.900 -0.872 0.000 1.000 439 G CA -0.621 43.764 45.100 -1.193 0.000 0.635 439 G HN 0.533 nan 8.290 nan 0.000 0.495 440 Q N 0.042 119.332 119.800 -0.850 0.000 2.290 440 Q HA 0.769 5.109 4.340 -0.000 0.000 0.259 440 Q C -0.817 174.597 176.000 -0.976 0.000 0.941 440 Q CA -0.269 55.079 55.803 -0.759 0.000 0.912 440 Q CB 1.303 29.740 28.738 -0.502 0.000 1.244 440 Q HN 0.294 nan 8.270 nan 0.000 0.441 441 F N 0.482 119.996 119.950 -0.727 0.000 2.620 441 F HA 0.474 5.001 4.527 -0.000 0.000 0.320 441 F C -0.856 174.812 175.800 -0.219 0.000 1.069 441 F CA -0.974 56.654 58.000 -0.620 0.000 0.953 441 F CB 1.259 39.566 39.000 -1.154 0.000 1.322 441 F HN 0.379 nan 8.300 nan 0.000 0.479 442 Y N 0.209 120.832 120.300 0.538 0.000 2.326 442 Y HA 0.375 4.925 4.550 -0.000 0.000 0.337 442 Y C 1.235 177.458 175.900 0.539 0.000 1.023 442 Y CA -0.296 58.115 58.100 0.517 0.000 1.143 442 Y CB 1.645 40.377 38.460 0.452 0.000 1.183 442 Y HN 0.788 nan 8.280 nan 0.000 0.485 443 G N 1.980 111.084 108.800 0.506 0.000 2.462 443 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 443 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 443 G C 1.483 176.556 174.900 0.288 0.000 1.121 443 G CA 0.812 46.138 45.100 0.377 0.000 0.758 443 G HN 0.887 nan 8.290 nan 0.000 0.559 444 G N -0.572 108.411 108.800 0.305 0.000 3.383 444 G HA2 0.390 4.350 3.960 -0.000 0.000 0.251 444 G HA3 0.390 4.350 3.960 -0.000 0.000 0.251 444 G C -0.583 174.428 174.900 0.185 0.000 1.203 444 G CA -0.208 45.003 45.100 0.185 0.000 0.852 444 G HN 0.218 nan 8.290 nan 0.000 0.531 445 D N -0.672 119.915 120.400 0.311 0.000 2.645 445 D HA 0.509 5.149 4.640 -0.000 0.000 0.228 445 D C -0.666 175.838 176.300 0.340 0.000 1.148 445 D CA -0.258 53.897 54.000 0.258 0.000 0.860 445 D CB 1.958 42.896 40.800 0.230 0.000 1.548 445 D HN -0.112 nan 8.370 nan 0.000 0.460 446 S N 0.398 116.189 115.700 0.152 0.000 2.608 446 S HA 0.691 5.161 4.470 -0.000 0.000 0.291 446 S C -1.017 173.690 174.600 0.179 0.000 1.146 446 S CA -0.472 57.872 58.200 0.241 0.000 1.043 446 S CB 0.733 64.004 63.200 0.118 0.000 1.037 446 S HN 0.279 nan 8.310 nan 0.000 0.520 447 Y N 0.077 120.618 120.300 0.402 0.000 2.588 447 Y HA 0.569 5.119 4.550 -0.000 0.000 0.343 447 Y C -0.490 175.629 175.900 0.366 0.000 1.065 447 Y CA -0.863 57.483 58.100 0.409 0.000 1.038 447 Y CB 1.195 39.969 38.460 0.525 0.000 1.297 447 Y HN 0.440 nan 8.280 nan 0.000 0.467 448 I N 3.586 124.473 120.570 0.529 0.000 2.433 448 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 448 I C -0.994 175.436 176.117 0.521 0.000 1.001 448 I CA -0.498 61.081 61.300 0.464 0.000 1.119 448 I CB 1.513 39.735 38.000 0.370 0.000 1.289 448 I HN 0.363 nan 8.210 nan 0.000 0.438 449 I N 6.741 127.574 120.570 0.439 0.000 2.389 449 I HA 0.303 4.472 4.170 -0.000 0.000 0.288 449 I C -0.817 175.515 176.117 0.358 0.000 0.999 449 I CA -0.755 60.760 61.300 0.358 0.000 1.129 449 I CB 1.906 40.096 38.000 0.315 0.000 1.288 449 I HN 0.324 nan 8.210 nan 0.000 0.444 450 L N 8.277 129.721 121.223 0.367 0.000 2.276 450 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 450 L C -1.260 175.741 176.870 0.220 0.000 1.061 450 L CA -0.037 54.985 54.840 0.303 0.000 0.807 450 L CB 0.753 43.059 42.059 0.411 0.000 1.177 450 L HN 0.469 nan 8.230 nan 0.000 0.429 451 Y N 4.166 124.473 120.300 0.011 0.000 2.512 451 Y HA 0.528 5.078 4.550 -0.000 0.000 0.348 451 Y C -0.984 174.827 175.900 -0.149 0.000 0.990 451 Y CA -0.862 57.190 58.100 -0.080 0.000 1.033 451 Y CB 1.674 40.071 38.460 -0.104 0.000 1.259 451 Y HN 0.722 nan 8.280 nan 0.000 0.461 452 N N 4.055 122.190 118.700 -0.942 0.000 2.479 452 N HA 0.249 4.989 4.740 -0.000 0.000 0.261 452 N C -1.900 173.188 175.510 -0.703 0.000 0.979 452 N CA -0.540 52.155 53.050 -0.592 0.000 0.930 452 N CB 0.740 39.041 38.487 -0.310 0.000 1.172 452 N HN 0.469 nan 8.380 nan 0.000 0.499 453 Y N 1.451 121.650 120.300 -0.168 0.000 2.677 453 Y HA 0.034 4.584 4.550 -0.000 0.000 0.335 453 Y C 1.303 177.193 175.900 -0.016 0.000 1.162 453 Y CA -0.067 58.051 58.100 0.029 0.000 1.483 453 Y CB 0.122 38.631 38.460 0.082 0.000 1.209 453 Y HN 0.412 nan 8.280 nan 0.000 0.528 460 G N 0.535 109.372 108.800 0.062 0.000 3.126 460 G HA2 0.101 4.060 3.960 -0.000 0.000 0.224 460 G HA3 0.101 4.060 3.960 -0.000 0.000 0.224 460 G C 0.386 175.512 174.900 0.376 0.000 1.142 460 G CA 0.329 45.552 45.100 0.205 0.000 0.759 460 G HN 0.182 nan 8.290 nan 0.000 0.550 461 Q N -0.057 119.935 119.800 0.321 0.000 2.347 461 Q HA 0.606 4.946 4.340 -0.000 0.000 0.271 461 Q C -1.713 174.454 176.000 0.277 0.000 1.064 461 Q CA -0.625 55.315 55.803 0.229 0.000 0.800 461 Q CB 3.069 31.876 28.738 0.115 0.000 1.304 461 Q HN 0.238 nan 8.270 nan 0.000 0.438 462 I N 2.696 123.366 120.570 0.168 0.000 2.545 462 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 462 I C -1.373 174.727 176.117 -0.028 0.000 1.040 462 I CA -0.914 60.413 61.300 0.045 0.000 1.068 462 I CB 1.352 39.309 38.000 -0.072 0.000 1.251 462 I HN 0.600 nan 8.210 nan 0.000 0.424 463 I N 7.623 128.164 120.570 -0.048 0.000 2.321 463 I HA 0.260 4.429 4.170 -0.000 0.000 0.291 463 I C -1.168 174.915 176.117 -0.058 0.000 0.998 463 I CA -0.477 60.834 61.300 0.017 0.000 1.227 463 I CB 0.846 38.883 38.000 0.062 0.000 1.368 463 I HN 0.437 nan 8.210 nan 0.000 0.466 464 Y N 4.395 124.791 120.300 0.160 0.000 2.323 464 Y HA 0.301 4.851 4.550 -0.000 0.000 0.331 464 Y C 0.112 176.129 175.900 0.196 0.000 1.092 464 Y CA -0.646 57.549 58.100 0.159 0.000 1.150 464 Y CB 1.026 39.571 38.460 0.141 0.000 1.200 464 Y HN 0.459 nan 8.280 nan 0.000 0.472 465 N N 3.022 121.932 118.700 0.351 0.000 2.501 465 N HA 0.158 4.898 4.740 -0.000 0.000 0.245 465 N C -1.725 173.972 175.510 0.312 0.000 0.974 465 N CA -0.477 52.749 53.050 0.293 0.000 0.941 465 N CB 0.489 39.086 38.487 0.182 0.000 1.122 465 N HN 0.605 nan 8.380 nan 0.000 0.507 466 W N 3.351 124.750 121.300 0.164 0.000 2.314 466 W HA 0.298 4.958 4.660 -0.000 0.000 0.310 466 W C -0.377 176.216 176.519 0.125 0.000 1.075 466 W CA -0.697 56.693 57.345 0.074 0.000 1.253 466 W CB 0.745 30.171 29.460 -0.058 0.000 1.238 466 W HN 0.337 nan 8.180 nan 0.000 0.440 467 Q N 5.417 124.985 119.800 -0.386 0.000 2.398 467 Q HA 0.380 4.720 4.340 -0.000 0.000 0.251 467 Q C 0.575 176.081 176.000 -0.823 0.000 0.999 467 Q CA -0.479 55.101 55.803 -0.372 0.000 0.874 467 Q CB 0.789 29.399 28.738 -0.214 0.000 1.215 467 Q HN 0.713 nan 8.270 nan 0.000 0.470 468 G N 2.367 110.765 108.800 -0.670 0.000 2.321 468 G HA2 0.129 4.088 3.960 -0.000 0.000 0.237 468 G HA3 0.129 4.088 3.960 -0.000 0.000 0.237 468 G C 0.961 175.702 174.900 -0.265 0.000 1.282 468 G CA 0.258 45.039 45.100 -0.530 0.000 0.886 468 G HN 0.901 nan 8.290 nan 0.000 0.528 469 A N 2.068 124.755 122.820 -0.223 0.000 2.042 469 A HA -0.171 4.148 4.320 -0.000 0.000 0.222 469 A C 2.089 179.643 177.584 -0.049 0.000 1.167 469 A CA 2.072 54.039 52.037 -0.117 0.000 0.649 469 A CB -0.113 18.847 19.000 -0.067 0.000 0.809 469 A HN 0.653 nan 8.150 nan 0.000 0.457 470 Q N -0.758 119.032 119.800 -0.016 0.000 2.219 470 Q HA 0.262 4.602 4.340 -0.000 0.000 0.209 470 Q C 0.561 176.560 176.000 -0.002 0.000 0.854 470 Q CA 0.187 55.986 55.803 -0.007 0.000 0.960 470 Q CB 0.569 29.316 28.738 0.016 0.000 1.116 470 Q HN 0.400 nan 8.270 nan 0.000 0.500 471 S N 1.536 117.237 115.700 0.002 0.000 2.537 471 S HA 0.113 4.583 4.470 -0.000 0.000 0.286 471 S C 0.420 175.011 174.600 -0.015 0.000 1.299 471 S CA -0.329 57.877 58.200 0.010 0.000 1.067 471 S CB 0.312 63.523 63.200 0.019 0.000 0.864 471 S HN 0.444 nan 8.310 nan 0.000 0.494 472 T N 3.238 117.785 114.554 -0.012 0.000 2.813 472 T HA 0.201 4.551 4.350 -0.000 0.000 0.297 472 T C 1.167 175.856 174.700 -0.017 0.000 1.036 472 T CA -0.479 61.608 62.100 -0.021 0.000 1.044 472 T CB 0.569 69.425 68.868 -0.020 0.000 0.993 472 T HN 0.583 nan 8.240 nan 0.000 0.535 473 Q N 0.808 120.597 119.800 -0.019 0.000 2.124 473 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 473 Q C 2.055 178.049 176.000 -0.009 0.000 0.977 473 Q CA 2.180 57.974 55.803 -0.014 0.000 0.850 473 Q CB -0.684 28.046 28.738 -0.014 0.000 0.901 473 Q HN 0.971 nan 8.270 nan 0.000 0.429 474 D N -0.532 119.862 120.400 -0.010 0.000 2.178 474 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 474 D C 1.258 177.554 176.300 -0.005 0.000 0.974 474 D CA 1.093 55.089 54.000 -0.008 0.000 0.841 474 D CB -0.157 40.637 40.800 -0.010 0.000 0.953 474 D HN 0.358 nan 8.370 nan 0.000 0.478 475 E N 0.267 120.464 120.200 -0.005 0.000 2.072 475 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 475 E C 2.490 179.094 176.600 0.008 0.000 0.985 475 E CA 0.876 57.276 56.400 -0.000 0.000 0.801 475 E CB 0.143 29.844 29.700 0.001 0.000 0.750 475 E HN 0.154 nan 8.360 nan 0.000 0.452 476 V N 1.584 121.501 119.914 0.005 0.000 2.287 476 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 476 V C 2.384 178.484 176.094 0.009 0.000 1.053 476 V CA 1.929 64.234 62.300 0.008 0.000 1.027 476 V CB -0.835 30.986 31.823 -0.002 0.000 0.646 476 V HN 0.315 nan 8.190 nan 0.000 0.447 477 A N 0.091 122.913 122.820 0.003 0.000 1.908 477 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 477 A C 2.414 179.999 177.584 0.002 0.000 1.181 477 A CA 2.178 54.217 52.037 0.002 0.000 0.627 477 A CB -0.819 18.180 19.000 -0.001 0.000 0.818 477 A HN 0.601 nan 8.150 nan 0.000 0.445 478 A N -1.090 121.731 122.820 0.001 0.000 1.969 478 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 478 A C 2.424 180.010 177.584 0.003 0.000 1.169 478 A CA 2.010 54.047 52.037 -0.001 0.000 0.635 478 A CB -0.780 18.219 19.000 -0.002 0.000 0.810 478 A HN 0.514 nan 8.150 nan 0.000 0.445 479 S N -0.472 115.237 115.700 0.014 0.000 2.355 479 S HA -0.012 4.457 4.470 -0.000 0.000 0.222 479 S C 2.236 176.848 174.600 0.020 0.000 1.031 479 S CA 1.436 59.653 58.200 0.028 0.000 0.993 479 S CB -0.462 62.770 63.200 0.053 0.000 0.859 479 S HN 0.795 nan 8.310 nan 0.000 0.453 480 A N 1.463 124.292 122.820 0.016 0.000 1.883 480 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 480 A C 2.119 179.702 177.584 -0.001 0.000 1.186 480 A CA 1.696 53.739 52.037 0.010 0.000 0.624 480 A CB -0.854 18.151 19.000 0.009 0.000 0.822 480 A HN 0.614 nan 8.150 nan 0.000 0.444 481 I N -0.773 119.793 120.570 -0.006 0.000 2.179 481 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 481 I C 2.397 178.497 176.117 -0.029 0.000 1.088 481 I CA 1.231 62.522 61.300 -0.015 0.000 1.357 481 I CB -0.267 37.725 38.000 -0.014 0.000 1.051 481 I HN 0.281 nan 8.210 nan 0.000 0.409 482 L N -0.151 121.052 121.223 -0.033 0.000 2.141 482 L HA -0.173 4.166 4.340 -0.000 0.000 0.209 482 L C 2.538 179.358 176.870 -0.083 0.000 1.094 482 L CA 1.293 56.095 54.840 -0.063 0.000 0.763 482 L CB -0.620 41.401 42.059 -0.062 0.000 0.908 482 L HN 0.246 nan 8.230 nan 0.000 0.437 483 T N -0.398 114.129 114.554 -0.045 0.000 2.777 483 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 483 T C 2.015 176.689 174.700 -0.043 0.000 1.040 483 T CA 1.248 63.326 62.100 -0.037 0.000 1.141 483 T CB -0.211 68.663 68.868 0.009 0.000 0.868 483 T HN 0.433 nan 8.240 nan 0.000 0.444 484 A N 1.180 123.982 122.820 -0.031 0.000 1.902 484 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 484 A C 2.290 179.851 177.584 -0.040 0.000 1.181 484 A CA 1.680 53.701 52.037 -0.027 0.000 0.623 484 A CB -0.743 18.246 19.000 -0.018 0.000 0.818 484 A HN 0.512 nan 8.150 nan 0.000 0.443 485 Q N -1.003 118.765 119.800 -0.053 0.000 2.030 485 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 485 Q C 2.067 178.018 176.000 -0.082 0.000 0.986 485 Q CA 1.881 57.646 55.803 -0.063 0.000 0.843 485 Q CB -0.268 28.426 28.738 -0.074 0.000 0.904 485 Q HN 0.572 nan 8.270 nan 0.000 0.420 486 L N 1.142 122.293 121.223 -0.121 0.000 2.046 486 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 486 L C 1.813 178.635 176.870 -0.079 0.000 1.077 486 L CA 2.344 57.096 54.840 -0.147 0.000 0.747 486 L CB -0.629 41.286 42.059 -0.239 0.000 0.896 486 L HN 0.245 nan 8.230 nan 0.000 0.432 487 D N -0.739 119.629 120.400 -0.053 0.000 2.144 487 D HA -0.268 4.372 4.640 -0.000 0.000 0.199 487 D C 2.123 178.410 176.300 -0.020 0.000 0.984 487 D CA 1.463 55.448 54.000 -0.025 0.000 0.834 487 D CB -0.009 40.782 40.800 -0.016 0.000 0.955 487 D HN 0.606 nan 8.370 nan 0.000 0.465 488 E N 0.125 120.310 120.200 -0.026 0.000 2.047 488 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 488 E C 2.009 178.598 176.600 -0.018 0.000 0.987 488 E CA 0.957 57.345 56.400 -0.020 0.000 0.799 488 E CB -0.167 29.520 29.700 -0.022 0.000 0.752 488 E HN 0.379 nan 8.360 nan 0.000 0.449 489 E N -0.173 120.010 120.200 -0.027 0.000 2.118 489 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 489 E C 1.834 178.428 176.600 -0.009 0.000 0.992 489 E CA 0.779 57.166 56.400 -0.022 0.000 0.804 489 E CB 0.108 29.785 29.700 -0.039 0.000 0.741 489 E HN 0.224 nan 8.360 nan 0.000 0.458 490 L N -0.552 120.665 121.223 -0.009 0.000 2.492 490 L HA 0.150 4.490 4.340 -0.000 0.000 0.223 490 L C 1.563 178.438 176.870 0.009 0.000 1.132 490 L CA 1.455 56.299 54.840 0.007 0.000 0.850 490 L CB 0.102 42.168 42.059 0.012 0.000 0.966 490 L HN 0.362 nan 8.230 nan 0.000 0.454 491 G N -1.536 107.265 108.800 0.002 0.000 2.131 491 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.201 491 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.201 491 G C 1.040 175.942 174.900 0.003 0.000 1.000 491 G CA 0.069 45.171 45.100 0.003 0.000 0.680 491 G HN 0.780 nan 8.290 nan 0.000 0.514 492 G N -1.207 107.595 108.800 0.002 0.000 2.166 492 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.260 492 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.260 492 G C 1.610 176.513 174.900 0.006 0.000 0.986 492 G CA 2.104 47.206 45.100 0.003 0.000 0.683 492 G HN 2.143 nan 8.290 nan 0.000 0.527 493 T N -1.988 112.573 114.554 0.011 0.000 2.896 493 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 493 T C -0.854 173.859 174.700 0.021 0.000 1.050 493 T CA 0.969 63.078 62.100 0.015 0.000 1.140 493 T CB -0.576 68.304 68.868 0.020 0.000 0.877 493 T HN 0.444 nan 8.240 nan 0.000 0.457 494 P HA 0.433 nan 4.420 nan 0.000 0.278 494 P C -0.444 176.874 177.300 0.031 0.000 1.238 494 P CA -0.639 62.487 63.100 0.044 0.000 0.794 494 P CB 0.758 32.487 31.700 0.048 0.000 0.955 495 V N 3.152 123.090 119.914 0.041 0.000 2.637 495 V HA 0.024 4.144 4.120 -0.000 0.000 0.296 495 V C 0.637 176.726 176.094 -0.007 0.000 1.046 495 V CA 0.292 62.601 62.300 0.015 0.000 1.066 495 V CB -0.213 31.621 31.823 0.019 0.000 0.968 495 V HN 0.485 nan 8.190 nan 0.000 0.483 496 Q N 2.682 122.478 119.800 -0.007 0.000 2.293 496 Q HA 0.555 4.895 4.340 -0.000 0.000 0.261 496 Q C -0.546 175.455 176.000 0.002 0.000 0.960 496 Q CA -0.254 55.547 55.803 -0.004 0.000 0.882 496 Q CB 2.010 30.758 28.738 0.016 0.000 1.275 496 Q HN 0.680 nan 8.270 nan 0.000 0.445 497 S N 2.460 118.165 115.700 0.010 0.000 2.707 497 S HA 0.325 4.795 4.470 -0.000 0.000 0.303 497 S C -1.066 173.642 174.600 0.179 0.000 1.132 497 S CA -0.670 57.583 58.200 0.088 0.000 1.046 497 S CB 0.702 63.959 63.200 0.095 0.000 1.004 497 S HN 0.488 nan 8.310 nan 0.000 0.483 498 R N 3.875 124.454 120.500 0.131 0.000 2.207 498 R HA 0.546 4.886 4.340 -0.000 0.000 0.334 498 R C -0.718 175.640 176.300 0.097 0.000 1.013 498 R CA -0.237 55.930 56.100 0.113 0.000 0.858 498 R CB 0.800 31.140 30.300 0.066 0.000 1.094 498 R HN 0.597 nan 8.270 nan 0.000 0.457 499 V N 1.835 121.803 119.914 0.091 0.000 2.876 499 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 499 V C -0.172 175.837 176.094 -0.143 0.000 1.085 499 V CA -1.020 61.290 62.300 0.016 0.000 0.945 499 V CB 1.885 33.752 31.823 0.073 0.000 1.017 499 V HN 0.395 nan 8.190 nan 0.000 0.428 500 V N 0.605 120.403 119.914 -0.193 0.000 2.732 500 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 500 V C 0.260 176.105 176.094 -0.416 0.000 1.053 500 V CA -0.775 61.318 62.300 -0.345 0.000 0.957 500 V CB 1.423 33.120 31.823 -0.210 0.000 1.018 500 V HN 1.223 nan 8.190 nan 0.000 0.452 501 Q N 1.407 120.830 119.800 -0.629 0.000 2.304 501 Q HA 0.266 4.606 4.340 -0.000 0.000 0.315 501 Q C 1.302 177.229 176.000 -0.122 0.000 1.075 501 Q CA 1.539 57.094 55.803 -0.413 0.000 0.988 501 Q CB 0.061 28.567 28.738 -0.386 0.000 1.146 501 Q HN 1.939 nan 8.270 nan 0.000 0.383 502 G N 3.602 112.407 108.800 0.008 0.000 2.184 502 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 502 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 502 G C 0.291 175.178 174.900 -0.021 0.000 0.975 502 G CA 0.483 45.582 45.100 -0.002 0.000 0.642 502 G HN 0.620 nan 8.290 nan 0.000 0.536 503 K N 0.616 120.997 120.400 -0.031 0.000 2.514 503 K HA 0.280 4.599 4.320 -0.000 0.000 0.207 503 K C 0.281 176.876 176.600 -0.008 0.000 1.035 503 K CA -0.071 56.199 56.287 -0.029 0.000 1.113 503 K CB 0.748 33.221 32.500 -0.044 0.000 0.846 503 K HN 0.508 nan 8.250 nan 0.000 0.491 504 E N 2.848 123.052 120.200 0.007 0.000 2.360 504 E HA 0.093 4.443 4.350 -0.000 0.000 0.269 504 E C -2.121 174.469 176.600 -0.017 0.000 1.022 504 E CA -1.492 54.906 56.400 -0.004 0.000 0.887 504 E CB 0.108 29.801 29.700 -0.012 0.000 0.990 504 E HN 0.062 nan 8.360 nan 0.000 0.426 505 P HA 0.009 nan 4.420 nan 0.000 0.272 505 P C 0.020 177.316 177.300 -0.006 0.000 1.230 505 P CA -0.215 62.897 63.100 0.020 0.000 0.788 505 P CB 1.094 32.847 31.700 0.088 0.000 0.949 506 A N 0.989 123.818 122.820 0.015 0.000 1.948 506 A HA -0.277 4.042 4.320 -0.000 0.000 0.220 506 A C 2.332 179.909 177.584 -0.013 0.000 1.177 506 A CA 1.843 53.881 52.037 0.001 0.000 0.636 506 A CB -1.822 17.189 19.000 0.018 0.000 0.815 506 A HN 0.810 nan 8.150 nan 0.000 0.449 507 H N -0.811 118.227 119.070 -0.053 0.000 2.290 507 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 507 H C 2.065 177.256 175.328 -0.228 0.000 1.087 507 H CA 1.960 57.958 56.048 -0.085 0.000 1.291 507 H CB -0.178 29.601 29.762 0.027 0.000 1.369 507 H HN 0.381 nan 8.280 nan 0.000 0.492 508 L N 0.833 121.848 121.223 -0.347 0.000 2.079 508 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 508 L C 2.237 178.831 176.870 -0.460 0.000 1.081 508 L CA 1.476 55.930 54.840 -0.644 0.000 0.752 508 L CB -0.619 40.978 42.059 -0.769 0.000 0.896 508 L HN 0.264 nan 8.230 nan 0.000 0.433 509 M N -0.869 118.585 119.600 -0.243 0.000 2.374 509 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 509 M C 2.246 178.472 176.300 -0.123 0.000 1.067 509 M CA 1.380 56.628 55.300 -0.086 0.000 1.103 509 M CB -1.518 31.054 32.600 -0.047 0.000 1.402 509 M HN 0.623 nan 8.290 nan 0.000 0.444 510 S N -0.562 114.970 115.700 -0.280 0.000 2.558 510 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 510 S C 1.575 175.923 174.600 -0.419 0.000 0.975 510 S CA -0.026 58.017 58.200 -0.262 0.000 0.912 510 S CB -0.342 62.730 63.200 -0.214 0.000 0.776 510 S HN 0.278 nan 8.310 nan 0.000 0.526 511 L N 0.779 121.544 121.223 -0.764 0.000 2.549 511 L HA 0.272 4.612 4.340 -0.000 0.000 0.230 511 L C 0.325 176.647 176.870 -0.913 0.000 1.162 511 L CA 1.128 55.376 54.840 -0.986 0.000 0.834 511 L CB -0.979 40.288 42.059 -1.319 0.000 0.947 511 L HN 0.454 nan 8.230 nan 0.000 0.452 512 F N -1.680 118.205 119.950 -0.107 0.000 2.805 512 F HA 0.436 4.963 4.527 -0.000 0.000 0.317 512 F C 1.614 177.380 175.800 -0.056 0.000 1.146 512 F CA -0.059 57.902 58.000 -0.066 0.000 1.265 512 F CB -0.126 38.826 39.000 -0.080 0.000 0.992 512 F HN -0.038 nan 8.300 nan 0.000 0.511 513 G N 0.626 109.448 108.800 0.037 0.000 2.225 513 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.267 513 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.267 513 G C 1.287 176.200 174.900 0.022 0.000 1.024 513 G CA 0.358 45.472 45.100 0.022 0.000 0.784 513 G HN 1.299 nan 8.290 nan 0.000 0.507 514 G N -1.385 107.431 108.800 0.027 0.000 2.241 514 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 514 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 514 G C 0.508 175.414 174.900 0.011 0.000 0.998 514 G CA 1.082 46.189 45.100 0.012 0.000 0.621 514 G HN 1.196 nan 8.290 nan 0.000 0.519 515 K N 2.544 122.959 120.400 0.025 0.000 2.436 515 K HA 0.435 4.754 4.320 -0.000 0.000 0.275 515 K C -1.463 175.120 176.600 -0.029 0.000 0.999 515 K CA -0.998 55.282 56.287 -0.011 0.000 0.980 515 K CB 0.699 33.192 32.500 -0.012 0.000 0.919 515 K HN 0.243 nan 8.250 nan 0.000 0.484 516 P HA 0.007 nan 4.420 nan 0.000 0.274 516 P C -0.747 176.412 177.300 -0.235 0.000 1.246 516 P CA -0.327 62.700 63.100 -0.122 0.000 0.795 516 P CB 0.620 32.245 31.700 -0.125 0.000 1.006 517 M N 2.011 121.460 119.600 -0.252 0.000 2.146 517 M HA 0.273 4.753 4.480 -0.000 0.000 0.352 517 M C -0.672 175.447 176.300 -0.301 0.000 1.343 517 M CA -0.337 54.737 55.300 -0.376 0.000 1.115 517 M CB -0.338 32.047 32.600 -0.359 0.000 1.657 517 M HN 0.188 nan 8.290 nan 0.000 0.471 518 I N 6.466 126.810 120.570 -0.376 0.000 2.321 518 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 518 I C -0.894 174.958 176.117 -0.443 0.000 0.998 518 I CA -0.447 60.615 61.300 -0.396 0.000 1.227 518 I CB 1.234 38.913 38.000 -0.534 0.000 1.368 518 I HN 0.603 nan 8.210 nan 0.000 0.466 519 I N 7.326 127.758 120.570 -0.230 0.000 2.354 519 I HA 0.284 4.453 4.170 -0.000 0.000 0.286 519 I C -0.469 175.628 176.117 -0.033 0.000 1.007 519 I CA -0.170 61.061 61.300 -0.115 0.000 1.167 519 I CB 0.428 38.474 38.000 0.077 0.000 1.320 519 I HN 0.348 nan 8.210 nan 0.000 0.458 520 Y N 4.511 124.819 120.300 0.015 0.000 2.304 520 Y HA 0.309 4.859 4.550 -0.000 0.000 0.327 520 Y C 0.904 176.842 175.900 0.063 0.000 1.209 520 Y CA -0.846 57.238 58.100 -0.026 0.000 1.299 520 Y CB 0.844 39.103 38.460 -0.335 0.000 1.249 520 Y HN 0.345 nan 8.280 nan 0.000 0.519 521 K N 2.083 122.603 120.400 0.200 0.000 2.412 521 K HA 0.266 4.585 4.320 -0.000 0.000 0.281 521 K C 0.539 177.300 176.600 0.268 0.000 1.027 521 K CA 0.844 57.224 56.287 0.156 0.000 0.989 521 K CB 0.339 32.862 32.500 0.039 0.000 0.935 521 K HN 0.978 nan 8.250 nan 0.000 0.475 522 G N 1.597 110.539 108.800 0.238 0.000 2.481 522 G HA2 0.060 4.020 3.960 -0.000 0.000 0.230 522 G HA3 0.060 4.020 3.960 -0.000 0.000 0.230 522 G C 0.132 175.194 174.900 0.269 0.000 1.210 522 G CA -0.245 44.979 45.100 0.208 0.000 0.936 522 G HN 1.145 nan 8.290 nan 0.000 0.583 523 G N -2.758 106.059 108.800 0.030 0.000 2.250 523 G HA2 0.552 4.511 3.960 -0.000 0.000 0.252 523 G HA3 0.552 4.511 3.960 -0.000 0.000 0.252 523 G C -0.151 174.610 174.900 -0.232 0.000 1.325 523 G CA 0.939 45.877 45.100 -0.270 0.000 1.091 523 G HN 2.257 nan 8.290 nan 0.000 0.476 524 T N -0.231 114.219 114.554 -0.175 0.000 2.918 524 T HA 0.784 5.134 4.350 -0.000 0.000 0.286 524 T C 0.171 174.832 174.700 -0.064 0.000 1.026 524 T CA 0.803 62.829 62.100 -0.123 0.000 1.031 524 T CB 1.096 69.888 68.868 -0.127 0.000 1.046 524 T HN 1.979 nan 8.240 nan 0.000 0.479 525 S N 3.058 118.727 115.700 -0.051 0.000 2.595 525 S HA 0.451 4.921 4.470 -0.000 0.000 0.281 525 S C 0.917 175.499 174.600 -0.031 0.000 1.117 525 S CA -1.010 57.169 58.200 -0.034 0.000 0.873 525 S CB 1.858 65.041 63.200 -0.028 0.000 1.108 525 S HN 0.852 nan 8.310 nan 0.000 0.477 526 R N 0.685 121.171 120.500 -0.024 0.000 2.083 526 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 526 R C 1.265 177.554 176.300 -0.019 0.000 1.137 526 R CA 2.334 58.422 56.100 -0.020 0.000 0.951 526 R CB -0.454 29.837 30.300 -0.016 0.000 0.851 526 R HN 0.799 nan 8.270 nan 0.000 0.434 527 E N -1.100 119.088 120.200 -0.019 0.000 2.107 527 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 527 E C 1.632 178.220 176.600 -0.019 0.000 0.982 527 E CA 1.406 57.795 56.400 -0.017 0.000 0.809 527 E CB -0.064 29.627 29.700 -0.016 0.000 0.756 527 E HN 0.586 nan 8.360 nan 0.000 0.459 528 G N -1.037 107.750 108.800 -0.023 0.000 2.944 528 G HA2 0.422 4.381 3.960 -0.000 0.000 0.220 528 G HA3 0.422 4.381 3.960 -0.000 0.000 0.220 528 G C 0.758 175.639 174.900 -0.031 0.000 1.100 528 G CA 0.113 45.198 45.100 -0.025 0.000 0.780 528 G HN 0.513 nan 8.290 nan 0.000 0.539 529 G N 0.172 108.950 108.800 -0.036 0.000 2.697 529 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.240 529 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.240 529 G C -0.119 174.740 174.900 -0.068 0.000 1.346 529 G CA 0.101 45.174 45.100 -0.046 0.000 0.887 529 G HN 0.819 nan 8.290 nan 0.000 0.569 530 Q N 0.744 120.494 119.800 -0.083 0.000 2.297 530 Q HA 0.526 4.866 4.340 -0.000 0.000 0.267 530 Q C 1.205 177.144 176.000 -0.103 0.000 1.006 530 Q CA 0.751 56.475 55.803 -0.131 0.000 0.896 530 Q CB 0.251 28.911 28.738 -0.130 0.000 1.186 530 Q HN 1.248 nan 8.270 nan 0.000 0.392 531 T N 1.050 115.533 114.554 -0.118 0.000 2.766 531 T HA 0.644 4.994 4.350 -0.000 0.000 0.295 531 T C -0.072 174.612 174.700 -0.027 0.000 1.024 531 T CA -0.385 61.683 62.100 -0.053 0.000 1.018 531 T CB 0.905 69.763 68.868 -0.018 0.000 1.002 531 T HN 0.718 nan 8.240 nan 0.000 0.532 532 A N 2.365 125.183 122.820 -0.003 0.000 2.318 532 A HA 0.678 4.997 4.320 -0.000 0.000 0.324 532 A C -1.981 175.612 177.584 0.015 0.000 1.170 532 A CA -1.713 50.326 52.037 0.004 0.000 0.810 532 A CB -0.156 18.842 19.000 -0.003 0.000 1.198 532 A HN 0.848 nan 8.150 nan 0.000 0.484 533 P HA 0.333 nan 4.420 nan 0.000 0.266 533 P C 0.123 177.427 177.300 0.008 0.000 1.195 533 P CA 0.065 63.168 63.100 0.005 0.000 0.768 533 P CB 0.688 32.370 31.700 -0.031 0.000 0.838 534 A N 2.328 125.154 122.820 0.011 0.000 2.366 534 A HA 0.269 4.589 4.320 -0.000 0.000 0.249 534 A C 1.527 179.121 177.584 0.017 0.000 1.084 534 A CA 0.220 52.263 52.037 0.010 0.000 0.794 534 A CB -0.081 18.921 19.000 0.003 0.000 1.034 534 A HN 0.618 nan 8.150 nan 0.000 0.491 535 S N 0.026 115.735 115.700 0.015 0.000 2.446 535 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 535 S C 0.661 175.279 174.600 0.030 0.000 1.016 535 S CA 1.027 59.239 58.200 0.021 0.000 0.943 535 S CB -0.163 63.045 63.200 0.015 0.000 0.786 535 S HN 0.648 nan 8.310 nan 0.000 0.508 536 T N 2.967 117.535 114.554 0.024 0.000 2.779 536 T HA 0.594 4.943 4.350 -0.000 0.000 0.280 536 T C -0.613 174.104 174.700 0.028 0.000 0.987 536 T CA -0.635 61.483 62.100 0.029 0.000 0.966 536 T CB 1.199 70.072 68.868 0.008 0.000 0.933 536 T HN 0.294 nan 8.240 nan 0.000 0.442 537 R N 2.056 122.596 120.500 0.067 0.000 2.686 537 R HA 0.701 5.041 4.340 -0.000 0.000 0.283 537 R C -1.568 174.800 176.300 0.115 0.000 0.978 537 R CA -1.040 55.102 56.100 0.069 0.000 0.897 537 R CB 1.991 32.400 30.300 0.182 0.000 1.192 537 R HN 0.327 nan 8.270 nan 0.000 0.457 538 L N 2.552 123.776 121.223 0.001 0.000 2.365 538 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 538 L C -1.675 175.184 176.870 -0.018 0.000 1.000 538 L CA -0.451 54.449 54.840 0.100 0.000 0.819 538 L CB 1.396 43.489 42.059 0.057 0.000 1.284 538 L HN 0.485 nan 8.230 nan 0.000 0.418 539 F N 2.607 122.612 119.950 0.093 0.000 2.520 539 F HA 0.497 5.024 4.527 -0.000 0.000 0.322 539 F C -0.015 175.626 175.800 -0.265 0.000 1.103 539 F CA -0.459 57.525 58.000 -0.025 0.000 0.926 539 F CB 1.860 40.840 39.000 -0.033 0.000 1.154 539 F HN 0.458 nan 8.300 nan 0.000 0.453 540 Q N 2.552 122.172 119.800 -0.301 0.000 2.274 540 Q HA 0.600 4.939 4.340 -0.000 0.000 0.256 540 Q C -1.635 174.106 176.000 -0.432 0.000 0.927 540 Q CA -0.473 54.779 55.803 -0.917 0.000 0.939 540 Q CB 1.399 29.779 28.738 -0.596 0.000 1.201 540 Q HN 0.584 nan 8.270 nan 0.000 0.426 541 V N 5.723 125.375 119.914 -0.437 0.000 2.304 541 V HA 0.444 4.564 4.120 -0.000 0.000 0.278 541 V C -0.357 175.663 176.094 -0.124 0.000 1.018 541 V CA -0.624 61.567 62.300 -0.182 0.000 0.814 541 V CB 1.024 32.783 31.823 -0.107 0.000 1.021 541 V HN 0.737 nan 8.190 nan 0.000 0.440 542 R N 3.733 124.179 120.500 -0.089 0.000 2.599 542 R HA 0.851 5.191 4.340 -0.000 0.000 0.295 542 R C -0.580 175.701 176.300 -0.031 0.000 0.963 542 R CA -0.325 55.749 56.100 -0.043 0.000 0.883 542 R CB 1.908 32.190 30.300 -0.030 0.000 1.171 542 R HN 0.706 nan 8.270 nan 0.000 0.450 543 A N 3.253 126.064 122.820 -0.015 0.000 2.340 543 A HA 0.383 4.703 4.320 -0.000 0.000 0.331 543 A C -0.690 176.889 177.584 -0.008 0.000 1.140 543 A CA -0.981 51.046 52.037 -0.016 0.000 0.801 543 A CB 1.019 20.009 19.000 -0.016 0.000 1.234 543 A HN 0.963 nan 8.150 nan 0.000 0.469 544 N N 0.423 119.114 118.700 -0.015 0.000 2.374 544 N HA 0.179 4.918 4.740 -0.000 0.000 0.284 544 N C 0.829 176.329 175.510 -0.017 0.000 1.280 544 N CA 0.169 53.209 53.050 -0.016 0.000 0.963 544 N CB -0.191 38.281 38.487 -0.025 0.000 1.141 544 N HN 0.331 nan 8.380 nan 0.000 0.565 545 S N -1.356 114.330 115.700 -0.023 0.000 2.402 545 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 545 S C 1.822 176.407 174.600 -0.025 0.000 1.021 545 S CA 0.791 58.975 58.200 -0.026 0.000 0.974 545 S CB -0.850 62.327 63.200 -0.038 0.000 0.800 545 S HN 0.766 nan 8.310 nan 0.000 0.484 546 A N 0.870 123.676 122.820 -0.023 0.000 2.121 546 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 546 A C 1.978 179.551 177.584 -0.018 0.000 1.154 546 A CA 1.231 53.257 52.037 -0.020 0.000 0.679 546 A CB -0.950 18.039 19.000 -0.017 0.000 0.795 546 A HN 1.097 nan 8.150 nan 0.000 0.458 547 G N -2.316 106.472 108.800 -0.019 0.000 2.213 547 G HA2 0.123 4.083 3.960 -0.000 0.000 0.226 547 G HA3 0.123 4.083 3.960 -0.000 0.000 0.226 547 G C 0.513 175.401 174.900 -0.021 0.000 0.992 547 G CA 0.200 45.289 45.100 -0.019 0.000 0.632 547 G HN 1.625 nan 8.290 nan 0.000 0.511 548 A N 0.488 123.295 122.820 -0.022 0.000 2.540 548 A HA 0.564 4.884 4.320 -0.000 0.000 0.239 548 A C 0.573 178.140 177.584 -0.029 0.000 1.061 548 A CA 1.692 53.714 52.037 -0.024 0.000 0.758 548 A CB 0.198 19.183 19.000 -0.025 0.000 0.991 548 A HN 0.900 nan 8.150 nan 0.000 0.502 549 T N 3.181 117.713 114.554 -0.036 0.000 2.848 549 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 549 T C -0.338 174.323 174.700 -0.066 0.000 0.995 549 T CA -0.460 61.612 62.100 -0.048 0.000 0.970 549 T CB 1.149 69.986 68.868 -0.050 0.000 0.976 549 T HN 0.685 nan 8.240 nan 0.000 0.441 550 R N 1.379 121.840 120.500 -0.065 0.000 2.534 550 R HA 0.731 5.071 4.340 -0.000 0.000 0.301 550 R C -0.832 175.426 176.300 -0.070 0.000 0.961 550 R CA -0.803 55.254 56.100 -0.073 0.000 0.871 550 R CB 1.910 32.183 30.300 -0.045 0.000 1.170 550 R HN 0.673 nan 8.270 nan 0.000 0.446 551 A N 3.255 126.030 122.820 -0.075 0.000 2.273 551 A HA 0.459 4.778 4.320 -0.000 0.000 0.320 551 A C -0.508 177.147 177.584 0.118 0.000 1.358 551 A CA -0.582 51.445 52.037 -0.016 0.000 0.910 551 A CB 0.721 19.660 19.000 -0.101 0.000 1.159 551 A HN 0.436 nan 8.150 nan 0.000 0.526 552 V N 2.921 122.897 119.914 0.104 0.000 2.370 552 V HA 0.245 4.365 4.120 -0.000 0.000 0.283 552 V C 0.427 176.502 176.094 -0.031 0.000 1.023 552 V CA -0.604 61.734 62.300 0.064 0.000 0.857 552 V CB 1.433 33.261 31.823 0.010 0.000 0.985 552 V HN 0.964 nan 8.190 nan 0.000 0.443 553 E N 3.741 123.817 120.200 -0.207 0.000 2.324 553 E HA 0.416 4.766 4.350 -0.000 0.000 0.271 553 E C -0.485 175.935 176.600 -0.299 0.000 1.028 553 E CA -0.268 55.727 56.400 -0.675 0.000 0.890 553 E CB 1.169 30.390 29.700 -0.797 0.000 1.004 553 E HN 0.656 nan 8.360 nan 0.000 0.431 554 V N 1.592 121.353 119.914 -0.255 0.000 3.158 554 V HA 0.416 4.536 4.120 -0.000 0.000 0.315 554 V C -0.397 175.648 176.094 -0.082 0.000 1.148 554 V CA -1.341 60.906 62.300 -0.088 0.000 1.042 554 V CB 1.217 33.057 31.823 0.028 0.000 1.101 554 V HN 0.478 nan 8.190 nan 0.000 0.448 555 L N 3.426 124.631 121.223 -0.029 0.000 2.584 555 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 555 L C -1.840 175.013 176.870 -0.028 0.000 1.195 555 L CA -1.372 53.453 54.840 -0.025 0.000 0.920 555 L CB -0.107 41.951 42.059 -0.001 0.000 1.173 555 L HN 0.622 nan 8.230 nan 0.000 0.489 556 P HA 0.096 nan 4.420 nan 0.000 0.241 556 P C -0.692 176.562 177.300 -0.076 0.000 1.760 556 P CA 0.002 63.064 63.100 -0.064 0.000 1.081 556 P CB 0.006 31.671 31.700 -0.058 0.000 1.975 557 K N 0.559 120.916 120.400 -0.072 0.000 2.385 557 K HA 0.584 4.903 4.320 -0.000 0.000 0.248 557 K C 1.219 177.768 176.600 -0.085 0.000 0.955 557 K CA -0.756 55.494 56.287 -0.061 0.000 0.816 557 K CB 1.814 34.301 32.500 -0.022 0.000 1.250 557 K HN -0.101 nan 8.250 nan 0.000 0.434 558 A N 1.537 124.331 122.820 -0.044 0.000 1.892 558 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 558 A C 1.912 179.488 177.584 -0.013 0.000 1.188 558 A CA 2.335 54.379 52.037 0.012 0.000 0.631 558 A CB -1.250 17.790 19.000 0.067 0.000 0.822 558 A HN 0.920 nan 8.150 nan 0.000 0.447 559 G N -1.053 107.755 108.800 0.012 0.000 2.498 559 G HA2 0.087 4.046 3.960 -0.000 0.000 0.219 559 G HA3 0.087 4.046 3.960 -0.000 0.000 0.219 559 G C 1.446 176.349 174.900 0.005 0.000 1.119 559 G CA 1.145 46.273 45.100 0.046 0.000 0.766 559 G HN 0.859 nan 8.290 nan 0.000 0.552 560 A N -0.151 122.637 122.820 -0.054 0.000 2.119 560 A HA 0.391 4.710 4.320 -0.000 0.000 0.217 560 A C 1.228 178.701 177.584 -0.186 0.000 1.153 560 A CA 0.004 52.019 52.037 -0.035 0.000 0.692 560 A CB -0.121 18.890 19.000 0.018 0.000 0.799 560 A HN 0.339 nan 8.150 nan 0.000 0.458 561 L N 0.488 121.377 121.223 -0.556 0.000 2.464 561 L HA 0.277 4.617 4.340 -0.000 0.000 0.264 561 L C 0.180 176.710 176.870 -0.566 0.000 1.199 561 L CA -0.251 53.844 54.840 -1.242 0.000 0.818 561 L CB 0.478 41.496 42.059 -1.734 0.000 1.102 561 L HN 0.631 nan 8.230 nan 0.000 0.473 562 N N -1.560 116.913 118.700 -0.379 0.000 2.331 562 N HA 0.200 4.940 4.740 -0.000 0.000 0.280 562 N C -0.460 175.264 175.510 0.357 0.000 1.155 562 N CA -0.713 52.407 53.050 0.117 0.000 0.822 562 N CB 1.700 40.260 38.487 0.121 0.000 1.619 562 N HN 0.323 nan 8.380 nan 0.000 0.476 563 S N 0.370 116.270 115.700 0.334 0.000 2.481 563 S HA -0.069 4.400 4.470 -0.000 0.000 0.231 563 S C 1.231 175.921 174.600 0.150 0.000 0.996 563 S CA 0.257 58.650 58.200 0.321 0.000 0.942 563 S CB -0.554 62.794 63.200 0.248 0.000 0.768 563 S HN 0.718 nan 8.310 nan 0.000 0.520 564 N N 1.246 119.995 118.700 0.082 0.000 2.457 564 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 564 N C -0.397 175.172 175.510 0.099 0.000 1.050 564 N CA 0.789 53.856 53.050 0.028 0.000 0.906 564 N CB 0.189 38.606 38.487 -0.117 0.000 0.968 564 N HN 0.305 nan 8.380 nan 0.000 0.445 565 D N -0.626 119.912 120.400 0.230 0.000 2.654 565 D HA 0.491 5.131 4.640 -0.000 0.000 0.255 565 D C -0.812 175.695 176.300 0.346 0.000 1.101 565 D CA -0.531 53.606 54.000 0.228 0.000 1.116 565 D CB 1.568 42.463 40.800 0.157 0.000 1.348 565 D HN 0.091 nan 8.370 nan 0.000 0.609 566 A N 0.121 123.078 122.820 0.229 0.000 2.324 566 A HA 0.706 5.025 4.320 -0.000 0.000 0.330 566 A C -1.229 176.546 177.584 0.317 0.000 1.165 566 A CA -0.471 51.748 52.037 0.302 0.000 0.813 566 A CB 0.457 19.524 19.000 0.111 0.000 1.197 566 A HN 0.405 nan 8.150 nan 0.000 0.484 567 F N 0.786 120.957 119.950 0.369 0.000 2.546 567 F HA 0.550 5.076 4.527 -0.000 0.000 0.320 567 F C -0.096 175.864 175.800 0.266 0.000 1.076 567 F CA -0.773 57.397 58.000 0.283 0.000 0.928 567 F CB 2.589 41.709 39.000 0.201 0.000 1.189 567 F HN 0.302 nan 8.300 nan 0.000 0.465 568 V N 4.313 124.448 119.914 0.368 0.000 2.384 568 V HA 0.349 4.468 4.120 -0.000 0.000 0.287 568 V C -0.560 175.743 176.094 0.348 0.000 1.020 568 V CA -0.711 61.771 62.300 0.302 0.000 0.850 568 V CB 1.758 33.661 31.823 0.133 0.000 0.987 568 V HN 0.541 nan 8.190 nan 0.000 0.436 569 L N 5.622 127.042 121.223 0.328 0.000 2.298 569 L HA 0.573 4.913 4.340 -0.000 0.000 0.284 569 L C -0.224 176.797 176.870 0.251 0.000 1.013 569 L CA -0.380 54.612 54.840 0.254 0.000 0.824 569 L CB 1.173 43.340 42.059 0.181 0.000 1.221 569 L HN 0.547 nan 8.230 nan 0.000 0.418 570 K N 3.524 124.042 120.400 0.198 0.000 2.358 570 K HA 0.461 4.781 4.320 -0.000 0.000 0.260 570 K C -0.522 176.147 176.600 0.115 0.000 0.956 570 K CA -0.292 56.082 56.287 0.146 0.000 0.834 570 K CB 1.759 34.342 32.500 0.138 0.000 1.102 570 K HN 0.715 nan 8.250 nan 0.000 0.431 571 T N 0.455 115.068 114.554 0.099 0.000 2.938 571 T HA 0.439 4.788 4.350 -0.000 0.000 0.285 571 T C -2.017 172.712 174.700 0.048 0.000 1.028 571 T CA -1.761 60.383 62.100 0.073 0.000 1.005 571 T CB 1.449 70.371 68.868 0.091 0.000 1.157 571 T HN 0.225 nan 8.240 nan 0.000 0.550 572 P HA 0.013 nan 4.420 nan 0.000 0.223 572 P C 1.354 178.665 177.300 0.017 0.000 1.151 572 P CA 0.837 63.951 63.100 0.023 0.000 0.787 572 P CB 0.075 31.787 31.700 0.020 0.000 0.788 573 S N -2.760 112.954 115.700 0.024 0.000 2.520 573 S HA 0.550 5.019 4.470 -0.000 0.000 0.219 573 S C 0.684 175.283 174.600 -0.002 0.000 1.028 573 S CA 0.205 58.413 58.200 0.014 0.000 0.921 573 S CB 0.065 63.280 63.200 0.024 0.000 0.844 573 S HN 0.096 nan 8.310 nan 0.000 0.495 574 A N 0.313 123.133 122.820 0.000 0.000 2.588 574 A HA 0.930 5.250 4.320 -0.000 0.000 0.290 574 A C -1.277 176.256 177.584 -0.085 0.000 1.136 574 A CA -0.487 51.507 52.037 -0.073 0.000 0.681 574 A CB 1.017 19.977 19.000 -0.067 0.000 1.282 574 A HN 1.299 nan 8.150 nan 0.000 0.421 575 A N -0.202 122.464 122.820 -0.257 0.000 2.459 575 A HA 0.717 5.037 4.320 -0.000 0.000 0.296 575 A C -1.873 175.526 177.584 -0.309 0.000 1.039 575 A CA -0.294 51.656 52.037 -0.144 0.000 0.698 575 A CB 0.732 19.689 19.000 -0.072 0.000 1.261 575 A HN 0.977 nan 8.150 nan 0.000 0.405 576 Y N 0.931 121.307 120.300 0.126 0.000 2.409 576 Y HA 0.618 5.167 4.550 -0.000 0.000 0.343 576 Y C -0.147 175.868 175.900 0.192 0.000 0.973 576 Y CA -0.631 57.579 58.100 0.183 0.000 1.064 576 Y CB 2.318 40.994 38.460 0.360 0.000 1.207 576 Y HN 0.661 nan 8.280 nan 0.000 0.452 577 L N 3.862 125.252 121.223 0.278 0.000 2.295 577 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 577 L C -1.492 175.520 176.870 0.237 0.000 1.018 577 L CA -0.559 54.416 54.840 0.226 0.000 0.841 577 L CB 0.634 42.753 42.059 0.100 0.000 1.218 577 L HN 0.834 nan 8.230 nan 0.000 0.424 578 W N 6.402 127.762 121.300 0.099 0.000 2.314 578 W HA 0.520 5.180 4.660 -0.000 0.000 0.310 578 W C -1.225 175.308 176.519 0.023 0.000 1.075 578 W CA -0.636 56.688 57.345 -0.035 0.000 1.253 578 W CB 1.361 30.784 29.460 -0.062 0.000 1.238 578 W HN 0.120 nan 8.180 nan 0.000 0.440 579 V N 8.198 127.812 119.914 -0.501 0.000 2.304 579 V HA 0.396 4.515 4.120 -0.000 0.000 0.269 579 V C 1.060 176.638 176.094 -0.860 0.000 1.036 579 V CA -0.589 61.440 62.300 -0.452 0.000 0.840 579 V CB 0.178 31.838 31.823 -0.271 0.000 1.036 579 V HN 0.748 nan 8.190 nan 0.000 0.466 580 G N 3.325 111.617 108.800 -0.847 0.000 2.630 580 G HA2 0.174 4.134 3.960 -0.000 0.000 0.236 580 G HA3 0.174 4.134 3.960 -0.000 0.000 0.236 580 G C 1.038 175.739 174.900 -0.331 0.000 1.248 580 G CA 0.186 44.853 45.100 -0.722 0.000 0.844 580 G HN 0.655 nan 8.290 nan 0.000 0.588 581 T N 1.098 115.532 114.554 -0.200 0.000 2.929 581 T HA -0.046 4.304 4.350 -0.000 0.000 0.271 581 T C 2.241 176.912 174.700 -0.048 0.000 1.085 581 T CA 1.473 63.511 62.100 -0.104 0.000 1.125 581 T CB 0.022 68.867 68.868 -0.039 0.000 0.874 581 T HN 0.638 nan 8.240 nan 0.000 0.494 582 G N 0.566 109.354 108.800 -0.020 0.000 2.986 582 G HA2 0.464 4.424 3.960 -0.000 0.000 0.213 582 G HA3 0.464 4.424 3.960 -0.000 0.000 0.213 582 G C 0.545 175.452 174.900 0.011 0.000 1.156 582 G CA 0.121 45.230 45.100 0.015 0.000 0.763 582 G HN 0.633 nan 8.290 nan 0.000 0.547 583 A N 1.136 123.948 122.820 -0.013 0.000 2.565 583 A HA 0.483 4.802 4.320 -0.000 0.000 0.237 583 A C 1.070 178.647 177.584 -0.011 0.000 1.053 583 A CA 0.487 52.522 52.037 -0.003 0.000 0.755 583 A CB 0.079 19.066 19.000 -0.022 0.000 0.980 583 A HN 0.807 nan 8.150 nan 0.000 0.506 584 S N 1.679 117.379 115.700 -0.001 0.000 2.669 584 S HA 0.355 4.825 4.470 -0.000 0.000 0.270 584 S C 0.670 175.261 174.600 -0.016 0.000 1.225 584 S CA -0.424 57.772 58.200 -0.007 0.000 0.991 584 S CB 0.849 64.049 63.200 -0.001 0.000 0.987 584 S HN 0.653 nan 8.310 nan 0.000 0.552 585 E N 1.025 121.213 120.200 -0.019 0.000 2.110 585 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 585 E C 2.319 178.906 176.600 -0.022 0.000 0.988 585 E CA 1.487 57.874 56.400 -0.023 0.000 0.804 585 E CB -1.065 28.622 29.700 -0.022 0.000 0.745 585 E HN 0.799 nan 8.360 nan 0.000 0.458 586 A N 1.450 124.257 122.820 -0.020 0.000 1.940 586 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 586 A C 2.060 179.628 177.584 -0.026 0.000 1.176 586 A CA 1.708 53.731 52.037 -0.023 0.000 0.631 586 A CB -0.464 18.524 19.000 -0.021 0.000 0.814 586 A HN 0.234 nan 8.150 nan 0.000 0.446 587 E N -0.365 119.822 120.200 -0.021 0.000 2.072 587 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 587 E C 2.058 178.647 176.600 -0.019 0.000 0.985 587 E CA 1.367 57.754 56.400 -0.021 0.000 0.801 587 E CB -0.104 29.592 29.700 -0.007 0.000 0.750 587 E HN 0.611 nan 8.360 nan 0.000 0.452 588 K N -0.011 120.378 120.400 -0.018 0.000 2.097 588 K HA -0.054 4.265 4.320 -0.000 0.000 0.205 588 K C 2.210 178.795 176.600 -0.025 0.000 1.050 588 K CA 1.483 57.759 56.287 -0.019 0.000 0.938 588 K CB -0.032 32.451 32.500 -0.027 0.000 0.718 588 K HN 0.014 nan 8.250 nan 0.000 0.442 589 T N 0.211 114.747 114.554 -0.030 0.000 2.777 589 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 589 T C 1.966 176.639 174.700 -0.045 0.000 1.040 589 T CA 1.458 63.537 62.100 -0.035 0.000 1.141 589 T CB -0.450 68.398 68.868 -0.032 0.000 0.868 589 T HN 0.471 nan 8.240 nan 0.000 0.444 590 G N 0.887 109.658 108.800 -0.049 0.000 2.422 590 G HA2 0.041 4.001 3.960 -0.000 0.000 0.218 590 G HA3 0.041 4.001 3.960 -0.000 0.000 0.218 590 G C 1.773 176.625 174.900 -0.080 0.000 1.140 590 G CA 0.786 45.845 45.100 -0.068 0.000 0.775 590 G HN 0.568 nan 8.290 nan 0.000 0.545 591 A N 0.020 122.807 122.820 -0.056 0.000 1.898 591 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 591 A C 2.362 179.913 177.584 -0.055 0.000 1.181 591 A CA 1.658 53.667 52.037 -0.047 0.000 0.620 591 A CB -0.354 18.650 19.000 0.007 0.000 0.819 591 A HN 0.272 nan 8.150 nan 0.000 0.442 592 Q N -0.092 119.682 119.800 -0.045 0.000 2.112 592 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 592 Q C 1.915 177.876 176.000 -0.067 0.000 0.987 592 Q CA 1.652 57.427 55.803 -0.047 0.000 0.858 592 Q CB -0.361 28.353 28.738 -0.040 0.000 0.905 592 Q HN 0.678 nan 8.270 nan 0.000 0.420 593 E N 0.547 120.701 120.200 -0.078 0.000 2.106 593 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 593 E C 2.151 178.675 176.600 -0.126 0.000 0.984 593 E CA 0.281 56.625 56.400 -0.093 0.000 0.806 593 E CB -0.301 29.343 29.700 -0.093 0.000 0.750 593 E HN 0.321 nan 8.360 nan 0.000 0.458 594 L N 0.598 121.724 121.223 -0.162 0.000 2.012 594 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 594 L C 2.472 179.224 176.870 -0.195 0.000 1.073 594 L CA 1.027 55.723 54.840 -0.240 0.000 0.748 594 L CB -0.250 41.603 42.059 -0.343 0.000 0.891 594 L HN 0.147 nan 8.230 nan 0.000 0.431 595 L N -0.635 120.506 121.223 -0.136 0.000 2.042 595 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 595 L C 2.761 179.583 176.870 -0.080 0.000 1.076 595 L CA 1.345 56.129 54.840 -0.093 0.000 0.749 595 L CB -0.548 41.476 42.059 -0.059 0.000 0.893 595 L HN 0.266 nan 8.230 nan 0.000 0.432 596 R N -0.068 120.384 120.500 -0.079 0.000 2.080 596 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 596 R C 2.277 178.534 176.300 -0.070 0.000 1.137 596 R CA 1.853 57.913 56.100 -0.067 0.000 0.943 596 R CB -0.368 29.893 30.300 -0.065 0.000 0.846 596 R HN 0.111 nan 8.270 nan 0.000 0.431 597 V N 1.091 120.952 119.914 -0.088 0.000 2.324 597 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 597 V C 2.016 178.072 176.094 -0.062 0.000 1.060 597 V CA 1.426 63.678 62.300 -0.080 0.000 1.042 597 V CB -0.403 31.355 31.823 -0.108 0.000 0.650 597 V HN 0.314 nan 8.190 nan 0.000 0.450 598 L N -0.541 120.636 121.223 -0.078 0.000 2.610 598 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 598 L C 1.300 178.145 176.870 -0.041 0.000 1.149 598 L CA 0.853 55.660 54.840 -0.056 0.000 0.872 598 L CB -1.332 40.684 42.059 -0.072 0.000 0.992 598 L HN 0.396 nan 8.230 nan 0.000 0.447 599 R N -1.012 119.461 120.500 -0.045 0.000 3.333 599 R HA -0.173 4.167 4.340 -0.000 0.000 0.256 599 R C -0.031 176.248 176.300 -0.035 0.000 1.010 599 R CA 0.656 56.733 56.100 -0.038 0.000 0.680 599 R CB -2.100 28.181 30.300 -0.032 0.000 1.102 599 R HN 0.326 nan 8.270 nan 0.000 0.440 600 A N 0.643 123.439 122.820 -0.040 0.000 2.435 600 A HA 0.615 4.935 4.320 -0.000 0.000 0.304 600 A C -0.682 176.875 177.584 -0.046 0.000 1.064 600 A CA -0.924 51.089 52.037 -0.039 0.000 0.727 600 A CB 1.321 20.302 19.000 -0.033 0.000 1.284 600 A HN 0.153 nan 8.150 nan 0.000 0.415 601 Q N 2.167 121.936 119.800 -0.051 0.000 2.314 601 Q HA 0.460 4.800 4.340 -0.000 0.000 0.259 601 Q C -2.656 173.301 176.000 -0.072 0.000 0.951 601 Q CA -1.907 53.864 55.803 -0.054 0.000 0.909 601 Q CB 1.630 30.339 28.738 -0.049 0.000 1.236 601 Q HN 0.553 nan 8.270 nan 0.000 0.444 602 P HA 0.188 nan 4.420 nan 0.000 0.278 602 P C -0.353 176.888 177.300 -0.097 0.000 1.238 602 P CA -0.487 62.569 63.100 -0.074 0.000 0.794 602 P CB 1.031 32.719 31.700 -0.021 0.000 0.955 603 V N 3.847 123.658 119.914 -0.171 0.000 2.455 603 V HA 0.066 4.185 4.120 -0.000 0.000 0.273 603 V C 0.926 177.016 176.094 -0.007 0.000 1.045 603 V CA -0.179 62.048 62.300 -0.121 0.000 0.976 603 V CB 0.244 31.935 31.823 -0.220 0.000 0.993 603 V HN 0.499 nan 8.190 nan 0.000 0.475 604 Q N 3.564 123.361 119.800 -0.004 0.000 2.286 604 Q HA 0.497 4.836 4.340 -0.000 0.000 0.257 604 Q C -0.955 175.039 176.000 -0.009 0.000 0.941 604 Q CA -0.284 55.519 55.803 0.000 0.000 0.912 604 Q CB 1.989 30.711 28.738 -0.026 0.000 1.192 604 Q HN 0.565 nan 8.270 nan 0.000 0.410 605 V N 1.321 121.211 119.914 -0.041 0.000 2.577 605 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 605 V C -0.559 175.366 176.094 -0.281 0.000 1.042 605 V CA -0.925 61.291 62.300 -0.141 0.000 0.872 605 V CB 1.745 33.448 31.823 -0.199 0.000 0.998 605 V HN 0.847 nan 8.190 nan 0.000 0.423 606 A N 3.078 125.732 122.820 -0.276 0.000 2.301 606 A HA 0.569 4.889 4.320 -0.000 0.000 0.298 606 A C 0.205 177.536 177.584 -0.422 0.000 1.185 606 A CA -0.394 51.433 52.037 -0.350 0.000 0.830 606 A CB 0.401 19.276 19.000 -0.208 0.000 1.112 606 A HN 0.955 nan 8.150 nan 0.000 0.508 607 E N 1.501 121.300 120.200 -0.669 0.000 2.608 607 E HA 0.226 4.576 4.350 -0.000 0.000 0.259 607 E C 1.269 177.823 176.600 -0.076 0.000 0.951 607 E CA 1.345 57.503 56.400 -0.403 0.000 0.945 607 E CB 0.061 29.485 29.700 -0.460 0.000 0.916 607 E HN 1.439 nan 8.360 nan 0.000 0.477 608 G N 2.966 111.835 108.800 0.116 0.000 2.279 608 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.223 608 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.223 608 G C 0.388 175.350 174.900 0.103 0.000 1.015 608 G CA 0.313 45.490 45.100 0.128 0.000 0.621 608 G HN 1.056 nan 8.290 nan 0.000 0.506 609 S N 1.158 116.877 115.700 0.032 0.000 2.617 609 S HA 0.517 4.986 4.470 -0.000 0.000 0.237 609 S C -0.052 174.532 174.600 -0.027 0.000 1.142 609 S CA 0.156 58.368 58.200 0.020 0.000 1.167 609 S CB 0.491 63.687 63.200 -0.008 0.000 1.068 609 S HN 0.726 nan 8.310 nan 0.000 0.470 610 E N 2.194 122.372 120.200 -0.037 0.000 2.331 610 E HA 0.401 4.751 4.350 -0.000 0.000 0.272 610 E C -2.430 174.110 176.600 -0.102 0.000 1.036 610 E CA -1.822 54.439 56.400 -0.231 0.000 0.864 610 E CB -0.013 29.302 29.700 -0.641 0.000 1.035 610 E HN 0.284 nan 8.360 nan 0.000 0.408 611 P HA 0.055 nan 4.420 nan 0.000 0.274 611 P C 0.374 177.708 177.300 0.057 0.000 1.256 611 P CA -0.398 62.724 63.100 0.037 0.000 0.795 611 P CB 0.875 32.641 31.700 0.110 0.000 1.038 612 D N 1.148 121.624 120.400 0.127 0.000 2.127 612 D HA -0.158 4.482 4.640 -0.000 0.000 0.190 612 D C 2.088 178.469 176.300 0.134 0.000 1.000 612 D CA 2.260 56.357 54.000 0.162 0.000 0.839 612 D CB -0.824 40.056 40.800 0.134 0.000 0.955 612 D HN 0.634 nan 8.370 nan 0.000 0.446 613 G N -0.486 108.388 108.800 0.123 0.000 2.470 613 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 613 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 613 G C 1.508 176.359 174.900 -0.083 0.000 1.121 613 G CA 0.267 45.436 45.100 0.115 0.000 0.766 613 G HN 0.267 nan 8.290 nan 0.000 0.553 614 F N 0.160 119.793 119.950 -0.528 0.000 2.051 614 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 614 F C 2.481 177.978 175.800 -0.504 0.000 1.122 614 F CA 1.708 59.126 58.000 -0.971 0.000 1.201 614 F CB -0.193 38.144 39.000 -1.106 0.000 0.978 614 F HN 0.229 nan 8.300 nan 0.000 0.472 615 W N 0.781 122.048 121.300 -0.055 0.000 2.355 615 W HA -0.172 4.487 4.660 -0.000 0.000 0.309 615 W C 2.644 179.071 176.519 -0.153 0.000 1.206 615 W CA 1.182 58.464 57.345 -0.105 0.000 1.284 615 W CB -0.705 28.773 29.460 0.030 0.000 1.145 615 W HN 0.115 nan 8.180 nan 0.000 0.502 616 E N 0.765 121.050 120.200 0.142 0.000 2.070 616 E HA -0.296 4.053 4.350 -0.000 0.000 0.197 616 E C 2.203 178.798 176.600 -0.008 0.000 1.004 616 E CA 1.699 58.138 56.400 0.065 0.000 0.805 616 E CB -0.332 29.408 29.700 0.067 0.000 0.744 616 E HN 0.197 nan 8.360 nan 0.000 0.451 617 A N 0.505 123.278 122.820 -0.080 0.000 2.125 617 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 617 A C 1.931 179.429 177.584 -0.143 0.000 1.156 617 A CA 0.852 52.826 52.037 -0.104 0.000 0.671 617 A CB -0.270 18.654 19.000 -0.126 0.000 0.794 617 A HN 0.318 nan 8.150 nan 0.000 0.459 618 L N -1.530 119.588 121.223 -0.176 0.000 2.667 618 L HA 0.277 4.617 4.340 -0.000 0.000 0.232 618 L C 1.479 178.315 176.870 -0.058 0.000 1.138 618 L CA 0.435 55.183 54.840 -0.154 0.000 0.921 618 L CB 0.056 41.985 42.059 -0.217 0.000 1.180 618 L HN 0.519 nan 8.230 nan 0.000 0.487 619 G N -0.067 108.715 108.800 -0.030 0.000 2.143 619 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.249 619 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.249 619 G C 0.554 175.454 174.900 0.001 0.000 0.981 619 G CA 0.013 45.106 45.100 -0.011 0.000 0.665 619 G HN 0.857 nan 8.290 nan 0.000 0.528 620 G N -1.334 107.483 108.800 0.028 0.000 2.617 620 G HA2 0.316 4.276 3.960 -0.000 0.000 0.686 620 G HA3 0.316 4.276 3.960 -0.000 0.000 0.686 620 G C -0.270 174.615 174.900 -0.025 0.000 1.214 620 G CA 0.325 45.438 45.100 0.023 0.000 0.796 620 G HN 1.076 nan 8.290 nan 0.000 0.654 621 K N 0.070 120.347 120.400 -0.205 0.000 2.336 621 K HA 0.616 4.936 4.320 -0.000 0.000 0.262 621 K C 0.638 177.002 176.600 -0.392 0.000 0.992 621 K CA 0.697 56.578 56.287 -0.677 0.000 0.927 621 K CB 0.472 32.277 32.500 -1.158 0.000 0.956 621 K HN 1.993 nan 8.250 nan 0.000 0.495 622 A N 1.233 123.818 122.820 -0.392 0.000 2.564 622 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 622 A C -1.583 175.909 177.584 -0.153 0.000 1.102 622 A CA -0.513 51.408 52.037 -0.192 0.000 0.660 622 A CB 0.614 19.562 19.000 -0.087 0.000 1.283 622 A HN 0.786 nan 8.150 nan 0.000 0.430 623 A N -0.264 122.483 122.820 -0.122 0.000 2.425 623 A HA 0.657 4.977 4.320 -0.000 0.000 0.249 623 A C -0.163 177.389 177.584 -0.055 0.000 1.084 623 A CA 0.545 52.486 52.037 -0.159 0.000 0.781 623 A CB -0.364 18.561 19.000 -0.126 0.000 1.019 623 A HN 1.918 nan 8.150 nan 0.000 0.490 624 Y N -0.245 120.024 120.300 -0.050 0.000 2.944 624 Y HA 0.737 5.287 4.550 -0.000 0.000 0.312 624 Y C -0.105 175.767 175.900 -0.046 0.000 1.417 624 Y CA -1.667 56.398 58.100 -0.060 0.000 1.105 624 Y CB 0.630 39.037 38.460 -0.089 0.000 1.364 624 Y HN 0.472 nan 8.280 nan 0.000 0.540 625 R N 1.051 121.716 120.500 0.275 0.000 2.429 625 R HA 0.446 4.786 4.340 -0.000 0.000 0.302 625 R C -0.696 175.686 176.300 0.137 0.000 1.268 625 R CA 0.069 56.232 56.100 0.106 0.000 1.090 625 R CB 0.250 30.561 30.300 0.018 0.000 1.102 625 R HN 0.735 nan 8.270 nan 0.000 0.522 626 T N 0.540 115.117 114.554 0.039 0.000 2.883 626 T HA 0.659 5.009 4.350 -0.000 0.000 0.301 626 T C -1.237 173.479 174.700 0.027 0.000 1.158 626 T CA -0.529 61.596 62.100 0.043 0.000 1.007 626 T CB 1.388 70.273 68.868 0.029 0.000 1.186 626 T HN 0.544 nan 8.240 nan 0.000 0.499 627 S N 2.589 118.320 115.700 0.052 0.000 2.595 627 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 627 S C -2.676 171.992 174.600 0.112 0.000 1.145 627 S CA -0.987 57.273 58.200 0.101 0.000 0.825 627 S CB 1.034 64.340 63.200 0.177 0.000 1.107 627 S HN 0.431 nan 8.310 nan 0.000 0.461 628 P HA -0.113 nan 4.420 nan 0.000 0.216 628 P C 1.560 178.959 177.300 0.166 0.000 1.153 628 P CA 1.402 64.577 63.100 0.124 0.000 0.858 628 P CB 0.019 31.789 31.700 0.117 0.000 0.789 629 R N -0.295 120.349 120.500 0.240 0.000 2.115 629 R HA 0.007 4.347 4.340 -0.000 0.000 0.230 629 R C 2.066 178.604 176.300 0.396 0.000 1.111 629 R CA 1.181 57.493 56.100 0.353 0.000 0.976 629 R CB -1.399 29.181 30.300 0.467 0.000 0.870 629 R HN 0.149 nan 8.270 nan 0.000 0.445 630 L N -0.057 121.283 121.223 0.196 0.000 2.395 630 L HA 0.014 4.354 4.340 -0.000 0.000 0.218 630 L C 1.781 178.658 176.870 0.011 0.000 1.130 630 L CA 1.056 55.834 54.840 -0.105 0.000 0.826 630 L CB -0.083 41.800 42.059 -0.293 0.000 0.941 630 L HN 0.129 nan 8.230 nan 0.000 0.451 631 K N -0.887 119.560 120.400 0.079 0.000 2.426 631 K HA -0.009 4.311 4.320 -0.000 0.000 0.193 631 K C 0.268 176.912 176.600 0.074 0.000 1.028 631 K CA -0.063 56.266 56.287 0.070 0.000 1.047 631 K CB 0.155 32.698 32.500 0.072 0.000 0.821 631 K HN 0.096 nan 8.250 nan 0.000 0.513 632 D N 1.741 122.209 120.400 0.113 0.000 2.339 632 D HA 0.014 4.654 4.640 -0.000 0.000 0.256 632 D C 0.476 176.831 176.300 0.091 0.000 1.214 632 D CA 0.379 54.446 54.000 0.111 0.000 0.877 632 D CB 1.052 41.946 40.800 0.156 0.000 1.111 632 D HN -0.052 nan 8.370 nan 0.000 0.478 633 K N 2.222 122.656 120.400 0.057 0.000 2.167 633 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 633 K C 0.764 177.384 176.600 0.034 0.000 1.052 633 K CA 0.443 56.752 56.287 0.038 0.000 0.956 633 K CB 0.164 32.673 32.500 0.016 0.000 0.735 633 K HN 0.037 nan 8.250 nan 0.000 0.451 634 K N 2.153 122.574 120.400 0.035 0.000 2.054 634 K HA 0.045 4.365 4.320 -0.000 0.000 0.242 634 K C -0.269 176.347 176.600 0.026 0.000 1.157 634 K CA 0.442 56.741 56.287 0.020 0.000 1.079 634 K CB -0.337 32.172 32.500 0.016 0.000 1.331 634 K HN 0.004 nan 8.250 nan 0.000 0.317 635 M N 4.538 124.152 119.600 0.023 0.000 3.718 635 M HA 0.113 4.593 4.480 -0.000 0.000 0.421 635 M C -0.690 175.602 176.300 -0.014 0.000 1.795 635 M CA -0.188 55.126 55.300 0.023 0.000 0.603 635 M CB 0.585 33.240 32.600 0.092 0.000 1.428 635 M HN 0.509 nan 8.290 nan 0.000 0.514 636 D N 0.585 120.955 120.400 -0.049 0.000 2.197 636 D HA 0.010 4.650 4.640 -0.000 0.000 0.212 636 D C 1.523 177.741 176.300 -0.136 0.000 0.963 636 D CA 1.029 54.984 54.000 -0.075 0.000 0.864 636 D CB -0.256 40.503 40.800 -0.070 0.000 1.009 636 D HN 0.477 nan 8.370 nan 0.000 0.479 637 A N 1.235 123.932 122.820 -0.206 0.000 1.829 637 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 637 A C 0.594 177.866 177.584 -0.521 0.000 1.207 637 A CA 1.231 53.021 52.037 -0.411 0.000 0.622 637 A CB -1.180 17.501 19.000 -0.532 0.000 0.846 637 A HN 0.370 nan 8.150 nan 0.000 0.447 638 H N 0.234 119.163 119.070 -0.236 0.000 2.643 638 H HA 0.406 4.962 4.556 -0.000 0.000 0.259 638 H C -2.537 172.689 175.328 -0.170 0.000 1.298 638 H CA -1.931 53.962 56.048 -0.259 0.000 1.301 638 H CB 0.373 29.844 29.762 -0.485 0.000 1.422 638 H HN 0.382 nan 8.280 nan 0.000 0.521 639 P HA 0.122 nan 4.420 nan 0.000 0.274 639 P C -2.610 174.603 177.300 -0.145 0.000 1.237 639 P CA -1.630 61.417 63.100 -0.088 0.000 0.793 639 P CB 0.686 32.340 31.700 -0.075 0.000 0.977 640 P HA 0.291 nan 4.420 nan 0.000 0.275 640 P C -0.445 176.695 177.300 -0.267 0.000 1.227 640 P CA -0.049 62.831 63.100 -0.367 0.000 0.781 640 P CB 0.620 31.855 31.700 -0.774 0.000 0.906 641 R N 1.788 122.169 120.500 -0.198 0.000 2.562 641 R HA 0.659 4.999 4.340 -0.000 0.000 0.298 641 R C -0.901 175.211 176.300 -0.313 0.000 0.961 641 R CA -1.047 54.881 56.100 -0.288 0.000 0.881 641 R CB 1.389 31.546 30.300 -0.239 0.000 1.159 641 R HN 0.346 nan 8.270 nan 0.000 0.450 642 L N 3.300 124.252 121.223 -0.452 0.000 2.325 642 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 642 L C -1.586 175.052 176.870 -0.386 0.000 1.004 642 L CA -0.214 54.476 54.840 -0.250 0.000 0.823 642 L CB 0.782 42.745 42.059 -0.160 0.000 1.236 642 L HN 0.453 nan 8.230 nan 0.000 0.415 643 F N 3.707 123.702 119.950 0.075 0.000 2.492 643 F HA 0.782 5.309 4.527 -0.000 0.000 0.327 643 F C 0.509 176.390 175.800 0.135 0.000 1.079 643 F CA -0.577 57.480 58.000 0.095 0.000 0.967 643 F CB 1.877 40.950 39.000 0.123 0.000 1.169 643 F HN 0.596 nan 8.300 nan 0.000 0.472 644 A N 1.702 124.687 122.820 0.275 0.000 2.276 644 A HA 0.642 4.962 4.320 -0.000 0.000 0.316 644 A C -1.167 176.497 177.584 0.135 0.000 1.229 644 A CA -0.478 51.678 52.037 0.199 0.000 0.851 644 A CB 0.123 19.200 19.000 0.128 0.000 1.165 644 A HN 0.865 nan 8.150 nan 0.000 0.513 645 C N 1.934 121.317 119.300 0.138 0.000 2.319 645 C HA 0.824 5.284 4.460 -0.000 0.000 0.323 645 C C 0.519 175.525 174.990 0.027 0.000 1.277 645 C CA -0.483 58.522 59.018 -0.022 0.000 1.517 645 C CB 0.096 27.993 27.740 0.262 0.000 2.206 645 C HN 0.899 nan 8.230 nan 0.000 0.486 646 S N 1.861 117.472 115.700 -0.149 0.000 2.533 646 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 646 S C -0.117 174.498 174.600 0.025 0.000 1.143 646 S CA -0.649 57.563 58.200 0.020 0.000 0.891 646 S CB 0.760 63.977 63.200 0.029 0.000 1.105 646 S HN 0.900 nan 8.310 nan 0.000 0.468 647 N N 3.213 122.001 118.700 0.146 0.000 2.328 647 N HA 0.153 4.892 4.740 -0.000 0.000 0.247 647 N C 1.031 176.594 175.510 0.089 0.000 1.165 647 N CA -0.552 52.585 53.050 0.146 0.000 0.873 647 N CB 0.275 38.890 38.487 0.214 0.000 1.125 647 N HN 0.530 nan 8.380 nan 0.000 0.513 648 K N 1.688 122.128 120.400 0.067 0.000 2.160 648 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 648 K C 1.664 178.291 176.600 0.045 0.000 1.047 648 K CA 1.376 57.696 56.287 0.054 0.000 0.930 648 K CB -0.128 32.401 32.500 0.048 0.000 0.720 648 K HN 0.560 nan 8.250 nan 0.000 0.450 649 I N -4.393 116.202 120.570 0.042 0.000 3.875 649 I HA 0.324 4.494 4.170 -0.000 0.000 0.329 649 I C 0.879 177.020 176.117 0.039 0.000 1.295 649 I CA 0.416 61.737 61.300 0.035 0.000 1.129 649 I CB 0.781 38.798 38.000 0.028 0.000 1.008 649 I HN 0.222 nan 8.210 nan 0.000 0.413 650 G N 1.183 110.013 108.800 0.050 0.000 2.259 650 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 650 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 650 G C 0.324 175.262 174.900 0.064 0.000 1.001 650 G CA -0.339 44.791 45.100 0.050 0.000 0.627 650 G HN 0.404 nan 8.290 nan 0.000 0.501 651 R N -0.840 119.705 120.500 0.075 0.000 2.867 651 R HA 0.579 4.919 4.340 -0.000 0.000 0.268 651 R C -1.183 175.207 176.300 0.151 0.000 1.014 651 R CA -0.929 55.235 56.100 0.106 0.000 0.946 651 R CB 1.410 31.759 30.300 0.081 0.000 1.208 651 R HN 0.111 nan 8.270 nan 0.000 0.477 652 F N 1.975 121.938 119.950 0.022 0.000 2.506 652 F HA 0.215 4.742 4.527 -0.000 0.000 0.371 652 F C -0.521 175.299 175.800 0.034 0.000 1.078 652 F CA 0.017 58.034 58.000 0.028 0.000 1.195 652 F CB 0.648 39.659 39.000 0.018 0.000 1.099 652 F HN 0.014 nan 8.300 nan 0.000 0.548 653 V N 8.072 127.679 119.914 -0.511 0.000 2.483 653 V HA 0.389 4.509 4.120 -0.000 0.000 0.297 653 V C -0.202 175.628 176.094 -0.440 0.000 1.027 653 V CA -0.856 61.238 62.300 -0.344 0.000 0.855 653 V CB 1.591 33.332 31.823 -0.136 0.000 0.995 653 V HN 0.522 nan 8.190 nan 0.000 0.424 654 I N 3.854 124.260 120.570 -0.272 0.000 2.336 654 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 654 I C 0.122 176.280 176.117 0.068 0.000 0.991 654 I CA -0.129 61.114 61.300 -0.095 0.000 1.227 654 I CB 1.248 39.241 38.000 -0.011 0.000 1.366 654 I HN 0.585 nan 8.210 nan 0.000 0.466 655 E N 4.949 125.232 120.200 0.139 0.000 2.248 655 E HA 0.300 4.650 4.350 -0.000 0.000 0.267 655 E C -1.088 175.647 176.600 0.224 0.000 0.877 655 E CA -0.841 55.655 56.400 0.160 0.000 0.759 655 E CB 2.759 32.505 29.700 0.077 0.000 1.182 655 E HN 0.538 nan 8.360 nan 0.000 0.418 656 E N 1.570 121.868 120.200 0.163 0.000 2.366 656 E HA 0.176 4.526 4.350 -0.000 0.000 0.266 656 E C -0.832 175.687 176.600 -0.134 0.000 1.051 656 E CA -0.451 55.856 56.400 -0.155 0.000 0.884 656 E CB 1.069 30.620 29.700 -0.248 0.000 1.006 656 E HN 0.112 nan 8.360 nan 0.000 0.417 657 V N 6.724 126.508 119.914 -0.217 0.000 2.461 657 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 657 V C -1.683 174.325 176.094 -0.144 0.000 1.047 657 V CA -1.169 61.052 62.300 -0.131 0.000 0.955 657 V CB 0.794 32.552 31.823 -0.109 0.000 0.988 657 V HN 0.748 nan 8.190 nan 0.000 0.471 658 P HA 0.527 nan 4.420 nan 0.000 0.281 658 P C 0.377 177.632 177.300 -0.075 0.000 1.281 658 P CA 0.527 63.581 63.100 -0.078 0.000 0.811 658 P CB 0.931 32.604 31.700 -0.045 0.000 1.154 659 G N 0.330 109.092 108.800 -0.064 0.000 2.601 659 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.261 659 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.261 659 G C -0.541 174.316 174.900 -0.071 0.000 1.289 659 G CA -0.359 44.708 45.100 -0.055 0.000 0.920 659 G HN 0.646 nan 8.290 nan 0.000 0.571 660 E N 0.136 120.301 120.200 -0.058 0.000 2.343 660 E HA 0.407 4.757 4.350 -0.000 0.000 0.269 660 E C 0.725 177.276 176.600 -0.082 0.000 1.047 660 E CA -0.427 55.934 56.400 -0.065 0.000 0.874 660 E CB 0.815 30.493 29.700 -0.036 0.000 1.033 660 E HN 0.483 nan 8.360 nan 0.000 0.409 661 L N 3.331 124.468 121.223 -0.143 0.000 2.360 661 L HA 0.251 4.591 4.340 -0.000 0.000 0.276 661 L C 0.501 177.370 176.870 -0.002 0.000 1.121 661 L CA 0.335 55.042 54.840 -0.222 0.000 0.845 661 L CB -0.056 41.623 42.059 -0.634 0.000 1.143 661 L HN 0.309 nan 8.230 nan 0.000 0.452 662 M N 2.018 121.721 119.600 0.171 0.000 2.572 662 M HA 0.199 4.679 4.480 -0.000 0.000 0.299 662 M C 0.636 177.042 176.300 0.176 0.000 1.205 662 M CA -0.541 54.890 55.300 0.219 0.000 0.876 662 M CB 2.579 35.196 32.600 0.027 0.000 1.728 662 M HN 0.496 nan 8.290 nan 0.000 0.458 663 Q N 1.252 120.969 119.800 -0.138 0.000 2.135 663 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 663 Q C 1.486 177.116 176.000 -0.615 0.000 0.981 663 Q CA 2.547 57.937 55.803 -0.688 0.000 0.856 663 Q CB 0.150 28.027 28.738 -1.436 0.000 0.902 663 Q HN 0.695 nan 8.270 nan 0.000 0.425 664 E N 0.651 120.586 120.200 -0.442 0.000 2.204 664 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 664 E C 1.075 177.643 176.600 -0.054 0.000 0.990 664 E CA 1.825 58.111 56.400 -0.190 0.000 0.821 664 E CB -0.237 29.431 29.700 -0.053 0.000 0.750 664 E HN 0.434 nan 8.360 nan 0.000 0.477 665 D N 0.281 120.659 120.400 -0.035 0.000 2.264 665 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 665 D C 0.218 176.529 176.300 0.019 0.000 0.966 665 D CA 0.584 54.596 54.000 0.019 0.000 0.864 665 D CB -0.073 40.757 40.800 0.050 0.000 0.933 665 D HN 0.302 nan 8.370 nan 0.000 0.499 666 L N 1.564 122.740 121.223 -0.077 0.000 2.454 666 L HA 0.223 4.563 4.340 -0.000 0.000 0.284 666 L C 0.451 177.340 176.870 0.032 0.000 1.139 666 L CA -0.625 54.059 54.840 -0.261 0.000 0.911 666 L CB 0.426 41.913 42.059 -0.952 0.000 1.262 666 L HN -0.165 nan 8.230 nan 0.000 0.453 667 A N 1.902 124.845 122.820 0.204 0.000 2.438 667 A HA 0.222 4.542 4.320 -0.000 0.000 0.280 667 A C 1.514 179.351 177.584 0.421 0.000 1.160 667 A CA 0.027 52.231 52.037 0.278 0.000 0.821 667 A CB 0.115 19.240 19.000 0.209 0.000 1.101 667 A HN 0.835 nan 8.150 nan 0.000 0.515 668 T N -0.492 114.289 114.554 0.378 0.000 3.025 668 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 668 T C 0.648 175.434 174.700 0.144 0.000 1.126 668 T CA 1.765 64.037 62.100 0.286 0.000 1.105 668 T CB -0.236 68.748 68.868 0.194 0.000 0.884 668 T HN 0.518 nan 8.240 nan 0.000 0.522 669 D N 1.295 121.789 120.400 0.156 0.000 2.347 669 D HA 0.166 4.806 4.640 -0.000 0.000 0.213 669 D C 0.370 176.738 176.300 0.113 0.000 0.985 669 D CA 0.435 54.499 54.000 0.107 0.000 0.879 669 D CB 0.146 41.008 40.800 0.103 0.000 0.919 669 D HN 0.540 nan 8.370 nan 0.000 0.526 670 D N -1.288 119.213 120.400 0.169 0.000 2.781 670 D HA 0.352 4.992 4.640 -0.000 0.000 0.295 670 D C -0.612 175.827 176.300 0.232 0.000 1.143 670 D CA -0.617 53.495 54.000 0.186 0.000 1.076 670 D CB 1.950 42.865 40.800 0.191 0.000 1.444 670 D HN -0.352 nan 8.370 nan 0.000 0.567 671 V N 1.306 121.378 119.914 0.263 0.000 2.540 671 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 671 V C -0.253 176.078 176.094 0.395 0.000 1.035 671 V CA -0.692 61.791 62.300 0.305 0.000 0.873 671 V CB 1.585 33.547 31.823 0.231 0.000 0.992 671 V HN 0.369 nan 8.190 nan 0.000 0.428 672 M N 4.928 124.847 119.600 0.532 0.000 2.472 672 M HA 0.588 5.068 4.480 -0.000 0.000 0.331 672 M C -1.023 175.575 176.300 0.497 0.000 1.170 672 M CA -0.844 54.755 55.300 0.499 0.000 1.009 672 M CB 1.652 34.557 32.600 0.508 0.000 1.672 672 M HN 0.342 nan 8.290 nan 0.000 0.453 673 L N 3.000 124.500 121.223 0.462 0.000 2.298 673 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 673 L C -0.766 176.370 176.870 0.445 0.000 1.013 673 L CA 0.072 55.190 54.840 0.464 0.000 0.824 673 L CB 1.171 43.499 42.059 0.449 0.000 1.221 673 L HN 0.529 nan 8.230 nan 0.000 0.418 674 L N 3.865 125.371 121.223 0.472 0.000 2.277 674 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 674 L C -0.916 176.145 176.870 0.317 0.000 1.028 674 L CA -0.411 54.630 54.840 0.335 0.000 0.835 674 L CB 1.282 43.533 42.059 0.321 0.000 1.215 674 L HN 0.537 nan 8.230 nan 0.000 0.425 675 D N 2.912 123.412 120.400 0.166 0.000 2.443 675 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 675 D C 0.899 177.197 176.300 -0.003 0.000 1.097 675 D CA -0.213 53.849 54.000 0.103 0.000 0.865 675 D CB 1.336 42.196 40.800 0.100 0.000 1.034 675 D HN 0.558 nan 8.370 nan 0.000 0.511 676 T N 1.312 115.859 114.554 -0.011 0.000 3.312 676 T HA 0.031 4.381 4.350 -0.000 0.000 0.251 676 T C 1.473 176.212 174.700 0.065 0.000 1.012 676 T CA -0.550 61.456 62.100 -0.157 0.000 0.925 676 T CB -0.608 68.171 68.868 -0.149 0.000 1.049 676 T HN 0.607 nan 8.240 nan 0.000 0.583 677 W N 2.033 123.259 121.300 -0.124 0.000 1.057 677 W HA -0.425 4.235 4.660 -0.000 0.000 0.236 677 W C 0.813 177.291 176.519 -0.069 0.000 1.121 677 W CA 2.458 59.733 57.345 -0.117 0.000 1.246 677 W CB -1.474 27.892 29.460 -0.157 0.000 1.690 677 W HN 0.649 nan 8.180 nan 0.000 0.534 678 D N 1.209 121.685 120.400 0.126 0.000 2.317 678 D HA -0.081 4.559 4.640 -0.000 0.000 0.211 678 D C 0.932 177.208 176.300 -0.040 0.000 0.966 678 D CA 1.953 55.986 54.000 0.054 0.000 0.876 678 D CB -0.088 40.804 40.800 0.153 0.000 0.927 678 D HN 0.584 nan 8.370 nan 0.000 0.519 679 Q N -1.350 118.413 119.800 -0.061 0.000 2.633 679 Q HA 0.484 4.823 4.340 -0.000 0.000 0.289 679 Q C -1.987 173.920 176.000 -0.155 0.000 0.940 679 Q CA -1.087 54.622 55.803 -0.158 0.000 0.785 679 Q CB 1.645 30.242 28.738 -0.236 0.000 1.467 679 Q HN -0.116 nan 8.270 nan 0.000 0.401 680 V N 1.829 121.631 119.914 -0.186 0.000 2.409 680 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 680 V C -1.027 175.027 176.094 -0.067 0.000 1.020 680 V CA -0.510 61.764 62.300 -0.043 0.000 0.848 680 V CB 0.732 32.560 31.823 0.008 0.000 0.990 680 V HN 0.624 nan 8.190 nan 0.000 0.430 681 F N 3.264 123.358 119.950 0.240 0.000 2.404 681 F HA 0.484 5.011 4.527 -0.000 0.000 0.345 681 F C 0.376 176.367 175.800 0.317 0.000 1.110 681 F CA -0.633 57.559 58.000 0.319 0.000 1.130 681 F CB 1.562 40.907 39.000 0.576 0.000 1.129 681 F HN 0.178 nan 8.300 nan 0.000 0.500 682 V N 3.696 123.849 119.914 0.399 0.000 2.288 682 V HA 0.035 4.155 4.120 -0.000 0.000 0.266 682 V C -0.796 175.492 176.094 0.324 0.000 1.048 682 V CA -0.819 61.680 62.300 0.332 0.000 0.842 682 V CB 0.231 32.172 31.823 0.197 0.000 1.064 682 V HN 0.734 nan 8.190 nan 0.000 0.472 683 W N 5.986 127.414 121.300 0.212 0.000 2.388 683 W HA 0.502 5.162 4.660 -0.000 0.000 0.308 683 W C -0.285 176.287 176.519 0.087 0.000 1.263 683 W CA -0.417 56.985 57.345 0.095 0.000 1.286 683 W CB 1.101 30.665 29.460 0.172 0.000 1.294 683 W HN 0.354 nan 8.180 nan 0.000 0.493 684 V N 8.429 128.047 119.914 -0.492 0.000 2.320 684 V HA 0.334 4.454 4.120 -0.000 0.000 0.265 684 V C 1.117 176.661 176.094 -0.916 0.000 1.048 684 V CA -0.657 61.363 62.300 -0.466 0.000 0.865 684 V CB 0.034 31.695 31.823 -0.270 0.000 1.043 684 V HN 0.728 nan 8.190 nan 0.000 0.474 685 G N 3.302 111.637 108.800 -0.775 0.000 2.414 685 G HA2 0.053 4.013 3.960 -0.000 0.000 0.236 685 G HA3 0.053 4.013 3.960 -0.000 0.000 0.236 685 G C 0.844 175.500 174.900 -0.407 0.000 1.293 685 G CA -0.064 44.632 45.100 -0.674 0.000 0.869 685 G HN 0.843 nan 8.290 nan 0.000 0.556 686 K N 0.333 120.508 120.400 -0.376 0.000 2.148 686 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 686 K C 0.668 177.190 176.600 -0.130 0.000 1.050 686 K CA 1.464 57.604 56.287 -0.245 0.000 0.942 686 K CB 0.135 32.486 32.500 -0.248 0.000 0.724 686 K HN 0.412 nan 8.250 nan 0.000 0.446 687 D N 1.138 121.486 120.400 -0.086 0.000 2.388 687 D HA 0.012 4.652 4.640 -0.000 0.000 0.221 687 D C -0.119 176.175 176.300 -0.010 0.000 1.133 687 D CA 0.114 54.096 54.000 -0.030 0.000 0.831 687 D CB 0.624 41.425 40.800 0.001 0.000 0.962 687 D HN 0.257 nan 8.370 nan 0.000 0.502 688 S N -0.464 115.218 115.700 -0.030 0.000 2.632 688 S HA 0.335 4.805 4.470 -0.000 0.000 0.271 688 S C 0.286 174.887 174.600 0.002 0.000 1.260 688 S CA -0.729 57.472 58.200 0.003 0.000 1.010 688 S CB 1.982 65.181 63.200 -0.002 0.000 0.965 688 S HN -0.033 nan 8.310 nan 0.000 0.534 689 Q N 0.486 120.303 119.800 0.028 0.000 2.230 689 Q HA 0.222 4.562 4.340 -0.000 0.000 0.248 689 Q C 0.616 176.622 176.000 0.011 0.000 0.915 689 Q CA -0.579 55.236 55.803 0.021 0.000 0.900 689 Q CB 1.142 29.902 28.738 0.037 0.000 1.229 689 Q HN 0.865 nan 8.270 nan 0.000 0.439 690 E N 1.989 122.186 120.200 -0.005 0.000 2.130 690 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 690 E C 0.932 177.519 176.600 -0.021 0.000 0.998 690 E CA 1.804 58.194 56.400 -0.017 0.000 0.806 690 E CB 0.255 29.942 29.700 -0.022 0.000 0.738 690 E HN 0.577 nan 8.360 nan 0.000 0.459 691 E N 0.494 120.683 120.200 -0.017 0.000 2.118 691 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 691 E C 2.002 178.569 176.600 -0.054 0.000 0.992 691 E CA 1.461 57.837 56.400 -0.041 0.000 0.804 691 E CB -0.176 29.510 29.700 -0.022 0.000 0.741 691 E HN 0.458 nan 8.360 nan 0.000 0.458 692 E N 0.441 120.658 120.200 0.028 0.000 2.110 692 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 692 E C 1.985 178.635 176.600 0.082 0.000 0.988 692 E CA 1.029 57.502 56.400 0.121 0.000 0.804 692 E CB -0.089 29.724 29.700 0.189 0.000 0.745 692 E HN 0.141 nan 8.360 nan 0.000 0.458 693 K N 0.667 121.086 120.400 0.032 0.000 2.057 693 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 693 K C 2.009 178.594 176.600 -0.024 0.000 1.049 693 K CA 1.739 58.037 56.287 0.017 0.000 0.931 693 K CB 0.012 32.507 32.500 -0.008 0.000 0.714 693 K HN 0.020 nan 8.250 nan 0.000 0.440 694 T N 1.343 115.854 114.554 -0.072 0.000 2.737 694 T HA -0.082 4.267 4.350 -0.000 0.000 0.265 694 T C 1.577 176.168 174.700 -0.181 0.000 1.038 694 T CA 1.143 63.179 62.100 -0.106 0.000 1.144 694 T CB -0.160 68.644 68.868 -0.107 0.000 0.866 694 T HN 0.294 nan 8.240 nan 0.000 0.434 695 E N 1.242 121.239 120.200 -0.338 0.000 2.110 695 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 695 E C 2.575 178.889 176.600 -0.476 0.000 0.988 695 E CA 1.038 57.036 56.400 -0.669 0.000 0.804 695 E CB -0.291 28.497 29.700 -1.521 0.000 0.745 695 E HN 0.503 nan 8.360 nan 0.000 0.458 696 A N 1.121 123.852 122.820 -0.147 0.000 1.930 696 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 696 A C 2.297 179.937 177.584 0.094 0.000 1.175 696 A CA 0.822 52.967 52.037 0.179 0.000 0.627 696 A CB -0.544 18.617 19.000 0.268 0.000 0.815 696 A HN 0.138 nan 8.150 nan 0.000 0.443 697 L N -0.846 120.387 121.223 0.016 0.000 2.056 697 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 697 L C 2.764 179.619 176.870 -0.025 0.000 1.078 697 L CA 1.731 56.574 54.840 0.006 0.000 0.749 697 L CB -0.769 41.280 42.059 -0.016 0.000 0.901 697 L HN 0.331 nan 8.230 nan 0.000 0.433 698 T N -1.540 112.970 114.554 -0.074 0.000 2.788 698 T HA -0.202 4.147 4.350 -0.000 0.000 0.268 698 T C 2.148 176.794 174.700 -0.090 0.000 1.044 698 T CA 1.705 63.748 62.100 -0.095 0.000 1.139 698 T CB -0.100 68.682 68.868 -0.143 0.000 0.867 698 T HN 0.218 nan 8.240 nan 0.000 0.454 699 S N 0.494 116.158 115.700 -0.060 0.000 2.371 699 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 699 S C 2.395 176.943 174.600 -0.087 0.000 1.029 699 S CA 0.943 59.085 58.200 -0.097 0.000 0.978 699 S CB -0.403 62.835 63.200 0.065 0.000 0.833 699 S HN 0.526 nan 8.310 nan 0.000 0.466 700 A N 1.039 123.894 122.820 0.059 0.000 1.969 700 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 700 A C 2.064 179.668 177.584 0.033 0.000 1.169 700 A CA 1.498 53.605 52.037 0.116 0.000 0.635 700 A CB -0.455 18.612 19.000 0.111 0.000 0.810 700 A HN 0.534 nan 8.150 nan 0.000 0.445 701 K N -0.606 119.782 120.400 -0.019 0.000 2.062 701 K HA -0.094 4.225 4.320 -0.000 0.000 0.205 701 K C 2.362 178.923 176.600 -0.064 0.000 1.051 701 K CA 1.129 57.389 56.287 -0.044 0.000 0.941 701 K CB -0.157 32.311 32.500 -0.052 0.000 0.719 701 K HN 0.435 nan 8.250 nan 0.000 0.440 702 R N -0.430 120.003 120.500 -0.111 0.000 2.073 702 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 702 R C 2.035 178.254 176.300 -0.135 0.000 1.120 702 R CA 1.381 57.389 56.100 -0.155 0.000 0.967 702 R CB -0.286 29.869 30.300 -0.242 0.000 0.862 702 R HN 0.295 nan 8.270 nan 0.000 0.436 703 Y N 0.416 120.665 120.300 -0.086 0.000 2.165 703 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 703 Y C 2.250 178.075 175.900 -0.125 0.000 1.155 703 Y CA 1.157 59.191 58.100 -0.109 0.000 1.164 703 Y CB -0.016 38.360 38.460 -0.140 0.000 0.978 703 Y HN 0.076 nan 8.280 nan 0.000 0.513 704 I N -0.430 120.152 120.570 0.019 0.000 2.439 704 I HA -0.211 3.958 4.170 -0.000 0.000 0.251 704 I C 1.590 177.655 176.117 -0.086 0.000 1.139 704 I CA 1.381 62.622 61.300 -0.098 0.000 1.438 704 I CB -0.169 37.763 38.000 -0.114 0.000 1.085 704 I HN 0.255 nan 8.210 nan 0.000 0.427 705 E N -0.220 119.949 120.200 -0.051 0.000 2.452 705 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 705 E C 1.847 178.433 176.600 -0.023 0.000 1.022 705 E CA 0.338 56.712 56.400 -0.043 0.000 0.890 705 E CB 0.227 29.901 29.700 -0.044 0.000 0.918 705 E HN 0.333 nan 8.360 nan 0.000 0.496 706 T N 1.159 115.708 114.554 -0.009 0.000 2.592 706 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 706 T C 0.866 175.582 174.700 0.026 0.000 1.060 706 T CA 1.707 63.815 62.100 0.013 0.000 1.167 706 T CB -0.123 68.775 68.868 0.051 0.000 0.863 706 T HN 0.041 nan 8.240 nan 0.000 0.431 707 D N 1.043 121.466 120.400 0.039 0.000 2.438 707 D HA 0.253 4.892 4.640 -0.000 0.000 0.257 707 D C -1.895 174.423 176.300 0.031 0.000 1.148 707 D CA -2.426 51.603 54.000 0.048 0.000 0.902 707 D CB 1.571 42.424 40.800 0.088 0.000 1.062 707 D HN 0.088 nan 8.370 nan 0.000 0.518 708 P HA 0.074 nan 4.420 nan 0.000 0.235 708 P C 0.948 178.256 177.300 0.014 0.000 1.177 708 P CA 0.177 63.276 63.100 -0.002 0.000 0.785 708 P CB 0.413 32.108 31.700 -0.008 0.000 0.885 709 A N 0.031 122.870 122.820 0.031 0.000 2.167 709 A HA -0.021 4.298 4.320 -0.000 0.000 0.214 709 A C 1.761 179.384 177.584 0.065 0.000 1.151 709 A CA 0.988 53.050 52.037 0.041 0.000 0.735 709 A CB -0.702 18.322 19.000 0.040 0.000 0.802 709 A HN 0.108 nan 8.150 nan 0.000 0.467 710 N N -0.483 118.269 118.700 0.086 0.000 2.170 710 N HA 0.109 4.849 4.740 -0.000 0.000 0.222 710 N C -0.308 175.328 175.510 0.210 0.000 1.218 710 N CA 0.091 53.233 53.050 0.153 0.000 0.889 710 N CB 0.658 39.251 38.487 0.178 0.000 1.083 710 N HN 0.761 nan 8.380 nan 0.000 0.520 711 R N -0.200 120.341 120.500 0.069 0.000 2.536 711 R HA 0.222 4.562 4.340 -0.000 0.000 0.269 711 R C -1.575 174.672 176.300 -0.089 0.000 1.113 711 R CA -0.689 55.382 56.100 -0.049 0.000 0.948 711 R CB 0.829 30.887 30.300 -0.405 0.000 1.237 711 R HN -0.273 nan 8.270 nan 0.000 0.441 712 D N 2.225 122.579 120.400 -0.075 0.000 2.752 712 D HA -0.106 4.534 4.640 -0.000 0.000 0.225 712 D C 0.427 176.674 176.300 -0.089 0.000 1.104 712 D CA 0.453 54.415 54.000 -0.063 0.000 0.832 712 D CB 0.952 41.721 40.800 -0.053 0.000 1.161 712 D HN 0.578 nan 8.370 nan 0.000 0.505 713 R N 2.908 123.374 120.500 -0.058 0.000 2.237 713 R HA 0.019 4.359 4.340 -0.000 0.000 0.219 713 R C 1.618 177.882 176.300 -0.060 0.000 1.080 713 R CA 0.914 56.980 56.100 -0.058 0.000 0.995 713 R CB -0.065 30.212 30.300 -0.037 0.000 0.875 713 R HN 0.380 nan 8.270 nan 0.000 0.462 714 R N 0.231 120.697 120.500 -0.056 0.000 2.334 714 R HA 0.119 4.459 4.340 -0.000 0.000 0.220 714 R C -0.266 175.992 176.300 -0.069 0.000 0.917 714 R CA 0.016 56.084 56.100 -0.052 0.000 1.073 714 R CB 0.390 30.669 30.300 -0.036 0.000 1.056 714 R HN 0.049 nan 8.270 nan 0.000 0.506 715 T N 3.758 118.252 114.554 -0.100 0.000 2.800 715 T HA 0.018 4.368 4.350 -0.000 0.000 0.283 715 T C -2.137 172.497 174.700 -0.110 0.000 0.999 715 T CA -0.541 61.481 62.100 -0.130 0.000 1.176 715 T CB 0.519 69.264 68.868 -0.205 0.000 0.973 715 T HN 0.079 nan 8.240 nan 0.000 0.519 716 P HA 0.498 nan 4.420 nan 0.000 0.279 716 P C -0.560 176.668 177.300 -0.119 0.000 1.252 716 P CA -0.647 62.394 63.100 -0.099 0.000 0.811 716 P CB 0.727 32.371 31.700 -0.093 0.000 1.035 717 I N 0.742 121.257 120.570 -0.092 0.000 2.418 717 I HA 0.272 4.441 4.170 -0.000 0.000 0.287 717 I C -0.233 175.840 176.117 -0.073 0.000 1.008 717 I CA -0.276 60.977 61.300 -0.079 0.000 1.104 717 I CB 1.770 39.750 38.000 -0.034 0.000 1.264 717 I HN 0.122 nan 8.210 nan 0.000 0.438 718 T N 5.580 120.073 114.554 -0.103 0.000 2.770 718 T HA 0.367 4.717 4.350 -0.000 0.000 0.283 718 T C -0.034 174.712 174.700 0.076 0.000 0.988 718 T CA -0.427 61.648 62.100 -0.042 0.000 0.957 718 T CB 1.635 70.435 68.868 -0.112 0.000 0.930 718 T HN 0.130 nan 8.240 nan 0.000 0.443 719 V N 4.425 124.376 119.914 0.062 0.000 2.583 719 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 719 V C -0.001 176.134 176.094 0.067 0.000 1.051 719 V CA -0.272 62.068 62.300 0.067 0.000 1.010 719 V CB 1.367 33.201 31.823 0.018 0.000 0.988 719 V HN 0.658 nan 8.190 nan 0.000 0.478 720 V N 5.790 125.729 119.914 0.042 0.000 2.623 720 V HA 0.405 4.525 4.120 -0.000 0.000 0.304 720 V C -0.183 175.794 176.094 -0.195 0.000 1.054 720 V CA -1.047 61.241 62.300 -0.021 0.000 0.882 720 V CB 2.043 33.843 31.823 -0.037 0.000 1.002 720 V HN 0.824 nan 8.190 nan 0.000 0.424 721 K N 2.836 123.142 120.400 -0.156 0.000 2.110 721 K HA 0.436 4.756 4.320 -0.000 0.000 0.263 721 K C -0.083 176.292 176.600 -0.375 0.000 0.975 721 K CA -0.673 55.445 56.287 -0.281 0.000 0.895 721 K CB 1.810 34.283 32.500 -0.045 0.000 1.060 721 K HN 0.731 nan 8.250 nan 0.000 0.448 722 Q N 0.710 120.063 119.800 -0.745 0.000 2.262 722 Q HA -0.070 4.270 4.340 -0.000 0.000 0.298 722 Q C 0.585 176.285 176.000 -0.500 0.000 1.083 722 Q CA 1.482 56.876 55.803 -0.681 0.000 0.962 722 Q CB -0.056 28.137 28.738 -0.908 0.000 1.104 722 Q HN 0.904 nan 8.270 nan 0.000 0.376 723 G N 3.741 112.364 108.800 -0.295 0.000 2.234 723 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 723 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 723 G C -0.002 174.622 174.900 -0.461 0.000 0.997 723 G CA 0.081 44.988 45.100 -0.323 0.000 0.623 723 G HN 0.639 nan 8.290 nan 0.000 0.514 724 F N 2.685 122.673 119.950 0.063 0.000 2.739 724 F HA 0.407 4.933 4.527 -0.000 0.000 0.345 724 F C 0.500 176.319 175.800 0.030 0.000 1.373 724 F CA -0.610 57.417 58.000 0.044 0.000 1.160 724 F CB 0.690 39.685 39.000 -0.009 0.000 1.137 724 F HN 0.145 nan 8.300 nan 0.000 0.524 725 E N 1.813 122.116 120.200 0.171 0.000 2.197 725 E HA 0.377 4.727 4.350 -0.000 0.000 0.281 725 E C -2.871 173.761 176.600 0.054 0.000 0.995 725 E CA -2.340 54.089 56.400 0.048 0.000 0.808 725 E CB 1.253 30.914 29.700 -0.065 0.000 1.093 725 E HN 0.084 nan 8.360 nan 0.000 0.394 726 P HA 0.196 nan 4.420 nan 0.000 0.274 726 P C -2.139 175.196 177.300 0.059 0.000 1.231 726 P CA -1.536 61.623 63.100 0.098 0.000 0.790 726 P CB 0.370 32.172 31.700 0.170 0.000 0.951 727 P HA -0.203 nan 4.420 nan 0.000 0.216 727 P C 1.712 179.006 177.300 -0.008 0.000 1.154 727 P CA 2.035 65.122 63.100 -0.023 0.000 0.865 727 P CB -0.344 31.352 31.700 -0.008 0.000 0.789 728 S N -2.308 113.438 115.700 0.076 0.000 2.474 728 S HA -0.134 4.335 4.470 -0.000 0.000 0.235 728 S C 1.778 176.461 174.600 0.138 0.000 0.997 728 S CA 0.411 58.683 58.200 0.120 0.000 0.949 728 S CB -1.468 61.884 63.200 0.252 0.000 0.766 728 S HN 0.075 nan 8.310 nan 0.000 0.517 729 F N 2.270 122.134 119.950 -0.143 0.000 2.147 729 F HA 0.144 4.671 4.527 -0.000 0.000 0.291 729 F C 2.173 177.914 175.800 -0.099 0.000 1.093 729 F CA 0.958 58.728 58.000 -0.383 0.000 1.263 729 F CB -0.410 38.258 39.000 -0.552 0.000 1.036 729 F HN 0.054 nan 8.300 nan 0.000 0.481 730 V N 0.817 120.655 119.914 -0.126 0.000 2.469 730 V HA -0.246 3.873 4.120 -0.000 0.000 0.251 730 V C 2.737 178.743 176.094 -0.146 0.000 1.064 730 V CA 1.823 63.855 62.300 -0.447 0.000 1.066 730 V CB -1.765 29.581 31.823 -0.794 0.000 0.667 730 V HN 0.592 nan 8.190 nan 0.000 0.461 731 G N -1.243 107.452 108.800 -0.176 0.000 2.499 731 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.221 731 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.221 731 G C 1.111 175.836 174.900 -0.292 0.000 1.109 731 G CA 0.387 45.338 45.100 -0.248 0.000 0.749 731 G HN 0.690 nan 8.290 nan 0.000 0.568 732 W N -0.701 120.571 121.300 -0.046 0.000 3.345 732 W HA 0.490 5.150 4.660 -0.000 0.000 0.282 732 W C -0.236 176.028 176.519 -0.426 0.000 1.302 732 W CA -1.083 56.116 57.345 -0.243 0.000 1.724 732 W CB 0.081 29.293 29.460 -0.414 0.000 1.104 732 W HN -0.116 nan 8.180 nan 0.000 0.694 733 F N 0.475 120.446 119.950 0.035 0.000 2.508 733 F HA 0.354 4.881 4.527 -0.000 0.000 0.325 733 F C -0.095 175.756 175.800 0.085 0.000 1.090 733 F CA -1.509 56.535 58.000 0.075 0.000 0.945 733 F CB 1.024 40.129 39.000 0.176 0.000 1.156 733 F HN -0.476 nan 8.300 nan 0.000 0.463 734 L N 3.398 124.749 121.223 0.212 0.000 2.334 734 L HA 0.652 4.992 4.340 -0.000 0.000 0.286 734 L C 0.154 177.101 176.870 0.128 0.000 1.108 734 L CA -0.037 54.874 54.840 0.118 0.000 0.875 734 L CB -0.475 41.614 42.059 0.049 0.000 1.246 734 L HN 0.732 nan 8.230 nan 0.000 0.439 735 G N 3.698 112.586 108.800 0.146 0.000 2.981 735 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 735 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 735 G C -1.305 173.718 174.900 0.204 0.000 1.068 735 G CA -0.140 45.039 45.100 0.132 0.000 0.806 735 G HN 0.849 nan 8.290 nan 0.000 0.568 736 W N 4.082 125.364 121.300 -0.029 0.000 2.968 736 W HA 0.511 5.171 4.660 -0.000 0.000 0.337 736 W C -1.421 175.047 176.519 -0.085 0.000 1.060 736 W CA -0.930 56.358 57.345 -0.096 0.000 1.240 736 W CB 2.034 31.452 29.460 -0.070 0.000 1.370 736 W HN 0.751 nan 8.180 nan 0.000 0.459 737 D N 3.554 123.755 120.400 -0.332 0.000 2.349 737 D HA 0.157 4.797 4.640 -0.000 0.000 0.232 737 D C 0.863 176.995 176.300 -0.281 0.000 1.071 737 D CA 0.026 53.913 54.000 -0.188 0.000 0.832 737 D CB 1.339 42.054 40.800 -0.140 0.000 1.086 737 D HN 0.195 nan 8.370 nan 0.000 0.504 738 D N 2.331 122.738 120.400 0.011 0.000 2.123 738 D HA -0.143 4.496 4.640 -0.000 0.000 0.196 738 D C 0.380 176.696 176.300 0.027 0.000 0.992 738 D CA 1.070 55.135 54.000 0.109 0.000 0.833 738 D CB 0.169 41.077 40.800 0.180 0.000 0.954 738 D HN 0.576 nan 8.370 nan 0.000 0.455 739 D N -0.501 119.897 120.400 -0.004 0.000 2.352 739 D HA -0.056 4.583 4.640 -0.000 0.000 0.236 739 D C 1.245 177.512 176.300 -0.055 0.000 1.148 739 D CA -0.149 53.854 54.000 0.005 0.000 0.844 739 D CB -0.221 40.582 40.800 0.005 0.000 0.933 739 D HN 0.302 nan 8.370 nan 0.000 0.507 740 Y N 0.070 120.164 120.300 -0.344 0.000 2.352 740 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 740 Y C 0.683 176.337 175.900 -0.409 0.000 1.136 740 Y CA 0.937 58.724 58.100 -0.522 0.000 1.227 740 Y CB 0.286 38.157 38.460 -0.981 0.000 0.991 740 Y HN -0.061 nan 8.280 nan 0.000 0.545 741 W N 0.000 121.350 121.300 0.084 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 741 W CA 0.000 57.372 57.345 0.045 0.000 1.226 741 W CB 0.000 29.509 29.460 0.081 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535