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_C DATA FIRST_RESID 414 DATA SEQUENCE DDGTGQKQIW RIEGSNKVPV DPATYGQFYG GDSYIILYNY XXXXXXGQII 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 0.000 176.400 176.300 0.167 0.000 2.045 414 D CA 0.000 54.105 54.000 0.174 0.000 0.868 414 D CB 0.000 40.949 40.800 0.249 0.000 0.688 415 D N 1.601 122.080 120.400 0.133 0.000 2.349 415 D HA 0.173 4.813 4.640 -0.001 0.000 0.224 415 D C 1.457 177.740 176.300 -0.028 0.000 1.029 415 D CA 0.895 54.924 54.000 0.048 0.000 0.879 415 D CB -0.148 40.680 40.800 0.046 0.000 0.906 415 D HN 0.796 nan 8.370 nan 0.000 0.528 416 G N 0.417 109.202 108.800 -0.025 0.000 2.166 416 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 416 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 416 G C 0.988 175.857 174.900 -0.053 0.000 0.986 416 G CA 1.082 45.990 45.100 -0.320 0.000 0.683 416 G HN 0.667 nan 8.290 nan 0.000 0.527 417 T N -1.878 112.759 114.554 0.138 0.000 3.086 417 T HA 0.523 4.873 4.350 -0.001 0.000 0.250 417 T C 1.521 176.331 174.700 0.183 0.000 1.074 417 T CA 0.989 63.159 62.100 0.117 0.000 0.988 417 T CB 0.704 69.609 68.868 0.062 0.000 0.988 417 T HN 1.287 nan 8.240 nan 0.000 0.530 418 G N 0.717 109.706 108.800 0.314 0.000 2.684 418 G HA2 0.309 4.268 3.960 -0.001 0.000 0.255 418 G HA3 0.309 4.268 3.960 -0.001 0.000 0.255 418 G C -0.412 174.510 174.900 0.036 0.000 1.219 418 G CA -0.706 44.423 45.100 0.048 0.000 0.901 418 G HN 0.553 nan 8.290 nan 0.000 0.548 419 Q N -0.346 119.414 119.800 -0.067 0.000 2.330 419 Q HA 0.302 4.642 4.340 -0.001 0.000 0.279 419 Q C 0.071 176.081 176.000 0.017 0.000 1.024 419 Q CA 0.468 56.266 55.803 -0.008 0.000 0.900 419 Q CB 0.308 29.029 28.738 -0.028 0.000 1.221 419 Q HN 0.593 nan 8.270 nan 0.000 0.396 420 K N 2.026 122.496 120.400 0.116 0.000 2.527 420 K HA 0.416 4.736 4.320 -0.001 0.000 0.260 420 K C -1.492 175.165 176.600 0.096 0.000 0.937 420 K CA -0.900 55.476 56.287 0.148 0.000 0.826 420 K CB 1.626 34.266 32.500 0.233 0.000 1.359 420 K HN 0.443 nan 8.250 nan 0.000 0.434 421 Q N 2.235 122.002 119.800 -0.054 0.000 2.353 421 Q HA 0.520 4.860 4.340 -0.001 0.000 0.268 421 Q C -0.973 174.700 176.000 -0.545 0.000 1.045 421 Q CA -0.781 54.817 55.803 -0.342 0.000 0.811 421 Q CB 2.477 30.792 28.738 -0.704 0.000 1.305 421 Q HN 0.511 nan 8.270 nan 0.000 0.447 422 I N 1.688 121.904 120.570 -0.589 0.000 2.378 422 I HA 0.447 4.616 4.170 -0.001 0.000 0.291 422 I C -0.669 175.291 176.117 -0.262 0.000 0.992 422 I CA -0.619 60.463 61.300 -0.364 0.000 1.154 422 I CB 1.094 38.810 38.000 -0.473 0.000 1.315 422 I HN 0.377 nan 8.210 nan 0.000 0.448 423 W N 5.203 126.635 121.300 0.220 0.000 2.719 423 W HA 0.562 5.221 4.660 -0.001 0.000 0.352 423 W C -0.123 176.514 176.519 0.197 0.000 1.085 423 W CA -0.813 56.647 57.345 0.192 0.000 1.187 423 W CB 1.941 31.482 29.460 0.136 0.000 1.417 423 W HN 0.311 nan 8.180 nan 0.000 0.557 424 R N 1.957 122.620 120.500 0.271 0.000 2.494 424 R HA 0.403 4.742 4.340 -0.001 0.000 0.305 424 R C -0.863 175.412 176.300 -0.041 0.000 0.959 424 R CA -0.882 55.129 56.100 -0.148 0.000 0.864 424 R CB 1.328 31.453 30.300 -0.290 0.000 1.159 424 R HN 0.424 nan 8.270 nan 0.000 0.446 425 I N 3.820 124.340 120.570 -0.083 0.000 2.587 425 I HA -0.023 4.146 4.170 -0.001 0.000 0.284 425 I C 0.012 176.105 176.117 -0.040 0.000 1.134 425 I CA 1.139 62.425 61.300 -0.024 0.000 1.410 425 I CB 0.590 38.590 38.000 0.000 0.000 1.392 425 I HN 0.479 nan 8.210 nan 0.000 0.545 426 E N 5.286 125.478 120.200 -0.013 0.000 2.325 426 E HA 0.521 4.871 4.350 -0.001 0.000 0.248 426 E C 0.555 177.151 176.600 -0.007 0.000 0.912 426 E CA -0.172 56.219 56.400 -0.014 0.000 0.782 426 E CB 1.263 30.959 29.700 -0.007 0.000 1.264 426 E HN 0.824 nan 8.360 nan 0.000 0.417 427 G N 2.795 111.589 108.800 -0.010 0.000 2.543 427 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.286 427 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.286 427 G C 0.795 175.691 174.900 -0.007 0.000 1.153 427 G CA 0.374 45.469 45.100 -0.008 0.000 0.968 427 G HN 0.741 nan 8.290 nan 0.000 0.544 428 S N 0.659 116.354 115.700 -0.007 0.000 2.554 428 S HA 0.387 4.856 4.470 -0.001 0.000 0.226 428 S C 0.532 175.122 174.600 -0.016 0.000 0.980 428 S CA 0.516 58.710 58.200 -0.010 0.000 0.939 428 S CB 0.172 63.366 63.200 -0.011 0.000 0.832 428 S HN 0.654 nan 8.310 nan 0.000 0.486 429 N N 2.458 121.151 118.700 -0.012 0.000 2.432 429 N HA 0.372 5.112 4.740 -0.001 0.000 0.292 429 N C -1.119 174.385 175.510 -0.010 0.000 1.193 429 N CA -0.533 52.507 53.050 -0.017 0.000 0.878 429 N CB 1.752 40.237 38.487 -0.004 0.000 1.252 429 N HN 0.496 nan 8.380 nan 0.000 0.520 430 K N -0.455 119.928 120.400 -0.029 0.000 2.265 430 K HA 0.509 4.829 4.320 -0.001 0.000 0.267 430 K C -0.970 175.705 176.600 0.126 0.000 0.994 430 K CA -0.672 55.626 56.287 0.019 0.000 0.860 430 K CB 1.103 33.536 32.500 -0.111 0.000 1.099 430 K HN 0.054 nan 8.250 nan 0.000 0.448 431 V N 4.277 124.311 119.914 0.200 0.000 2.481 431 V HA 0.294 4.414 4.120 -0.001 0.000 0.286 431 V C -2.132 174.189 176.094 0.377 0.000 1.042 431 V CA -2.378 60.065 62.300 0.238 0.000 0.928 431 V CB 1.178 33.079 31.823 0.129 0.000 0.986 431 V HN 0.784 nan 8.190 nan 0.000 0.462 432 P HA 0.109 nan 4.420 nan 0.000 0.268 432 P C -0.658 176.730 177.300 0.146 0.000 1.208 432 P CA 0.040 63.258 63.100 0.197 0.000 0.777 432 P CB 0.457 32.238 31.700 0.135 0.000 0.875 433 V N 2.472 122.463 119.914 0.128 0.000 2.472 433 V HA 0.130 4.250 4.120 -0.001 0.000 0.290 433 V C 0.494 176.678 176.094 0.149 0.000 1.037 433 V CA -0.582 61.828 62.300 0.184 0.000 0.908 433 V CB 1.217 33.183 31.823 0.239 0.000 0.985 433 V HN 0.525 nan 8.190 nan 0.000 0.454 434 D N 6.567 127.010 120.400 0.072 0.000 2.554 434 D HA 0.001 4.640 4.640 -0.001 0.000 0.251 434 D C -1.518 174.682 176.300 -0.166 0.000 1.213 434 D CA -1.183 52.799 54.000 -0.030 0.000 0.900 434 D CB 1.518 42.311 40.800 -0.013 0.000 1.135 434 D HN 0.245 nan 8.370 nan 0.000 0.522 435 P HA -0.124 nan 4.420 nan 0.000 0.220 435 P C 0.850 177.755 177.300 -0.657 0.000 1.144 435 P CA 1.304 63.797 63.100 -1.012 0.000 0.800 435 P CB 0.173 31.465 31.700 -0.681 0.000 0.772 436 A N -0.514 122.121 122.820 -0.308 0.000 1.968 436 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 436 A C 1.895 179.405 177.584 -0.124 0.000 1.169 436 A CA 1.964 53.893 52.037 -0.180 0.000 0.638 436 A CB -1.594 17.337 19.000 -0.115 0.000 0.812 436 A HN 0.329 nan 8.150 nan 0.000 0.446 437 T N -3.771 110.726 114.554 -0.095 0.000 3.206 437 T HA 0.246 4.596 4.350 -0.001 0.000 0.253 437 T C 0.140 174.791 174.700 -0.081 0.000 1.042 437 T CA -0.413 61.645 62.100 -0.070 0.000 0.931 437 T CB -0.825 68.025 68.868 -0.030 0.000 1.029 437 T HN 0.385 nan 8.240 nan 0.000 0.564 438 Y N 1.702 121.863 120.300 -0.231 0.000 2.713 438 Y HA 0.333 4.882 4.550 -0.001 0.000 0.341 438 Y C 1.761 177.410 175.900 -0.418 0.000 1.167 438 Y CA 0.263 58.210 58.100 -0.254 0.000 1.503 438 Y CB 0.159 38.612 38.460 -0.012 0.000 1.199 438 Y HN 0.534 nan 8.280 nan 0.000 0.525 439 G N 2.302 110.618 108.800 -0.805 0.000 2.481 439 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.200 439 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.200 439 G C -0.397 174.024 174.900 -0.798 0.000 1.012 439 G CA -0.553 43.862 45.100 -1.141 0.000 0.676 439 G HN 0.516 nan 8.290 nan 0.000 0.488 440 Q N 0.569 119.923 119.800 -0.744 0.000 2.257 440 Q HA 0.757 5.097 4.340 -0.001 0.000 0.255 440 Q C -1.307 174.155 176.000 -0.897 0.000 0.920 440 Q CA -0.418 54.968 55.803 -0.695 0.000 0.927 440 Q CB 1.710 30.141 28.738 -0.513 0.000 1.229 440 Q HN 0.318 nan 8.270 nan 0.000 0.433 441 F N 0.806 120.318 119.950 -0.731 0.000 2.599 441 F HA 0.406 4.932 4.527 -0.001 0.000 0.311 441 F C -0.865 174.764 175.800 -0.286 0.000 1.076 441 F CA -1.121 56.501 58.000 -0.630 0.000 0.937 441 F CB 1.533 39.836 39.000 -1.162 0.000 1.282 441 F HN 0.410 nan 8.300 nan 0.000 0.460 442 Y N 0.378 120.954 120.300 0.460 0.000 2.316 442 Y HA 0.378 4.928 4.550 -0.001 0.000 0.331 442 Y C 1.299 177.518 175.900 0.532 0.000 1.083 442 Y CA -0.060 58.336 58.100 0.493 0.000 1.206 442 Y CB 1.447 40.176 38.460 0.448 0.000 1.195 442 Y HN 0.804 nan 8.280 nan 0.000 0.497 443 G N 1.608 110.721 108.800 0.521 0.000 2.471 443 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.219 443 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.219 443 G C 1.455 176.545 174.900 0.317 0.000 1.125 443 G CA 0.662 46.008 45.100 0.410 0.000 0.775 443 G HN 0.888 nan 8.290 nan 0.000 0.548 444 G N -0.551 108.444 108.800 0.326 0.000 3.371 444 G HA2 0.365 4.324 3.960 -0.001 0.000 0.248 444 G HA3 0.365 4.324 3.960 -0.001 0.000 0.248 444 G C -0.432 174.590 174.900 0.203 0.000 1.161 444 G CA -0.204 45.019 45.100 0.205 0.000 0.796 444 G HN 0.208 nan 8.290 nan 0.000 0.539 445 D N -0.655 119.942 120.400 0.328 0.000 2.493 445 D HA 0.613 5.253 4.640 -0.001 0.000 0.239 445 D C -0.571 175.933 176.300 0.340 0.000 1.049 445 D CA -0.261 53.898 54.000 0.266 0.000 1.008 445 D CB 1.906 42.851 40.800 0.241 0.000 1.398 445 D HN -0.112 nan 8.370 nan 0.000 0.513 446 S N -0.307 115.498 115.700 0.176 0.000 2.621 446 S HA 0.716 5.186 4.470 -0.001 0.000 0.302 446 S C -1.249 173.467 174.600 0.195 0.000 1.093 446 S CA -0.489 57.871 58.200 0.267 0.000 1.017 446 S CB 0.939 64.222 63.200 0.139 0.000 1.077 446 S HN 0.294 nan 8.310 nan 0.000 0.517 447 Y N 0.208 120.758 120.300 0.416 0.000 2.544 447 Y HA 0.540 5.090 4.550 -0.001 0.000 0.342 447 Y C -0.597 175.540 175.900 0.394 0.000 1.062 447 Y CA -0.696 57.666 58.100 0.437 0.000 1.023 447 Y CB 1.223 40.016 38.460 0.555 0.000 1.308 447 Y HN 0.450 nan 8.280 nan 0.000 0.457 448 I N 4.268 125.171 120.570 0.555 0.000 2.433 448 I HA 0.484 4.654 4.170 -0.001 0.000 0.292 448 I C -0.939 175.516 176.117 0.563 0.000 1.001 448 I CA -0.593 61.009 61.300 0.505 0.000 1.119 448 I CB 1.474 39.727 38.000 0.422 0.000 1.289 448 I HN 0.396 nan 8.210 nan 0.000 0.438 449 I N 6.781 127.638 120.570 0.479 0.000 2.406 449 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 449 I C -0.914 175.451 176.117 0.414 0.000 0.999 449 I CA -0.770 60.764 61.300 0.390 0.000 1.124 449 I CB 1.951 40.153 38.000 0.337 0.000 1.289 449 I HN 0.297 nan 8.210 nan 0.000 0.441 450 L N 8.063 129.515 121.223 0.382 0.000 2.272 450 L HA 0.457 4.797 4.340 -0.001 0.000 0.289 450 L C -1.392 175.665 176.870 0.311 0.000 1.032 450 L CA -0.273 54.788 54.840 0.368 0.000 0.810 450 L CB 0.878 43.222 42.059 0.475 0.000 1.205 450 L HN 0.467 nan 8.230 nan 0.000 0.422 451 Y N 4.451 124.861 120.300 0.183 0.000 2.361 451 Y HA 0.520 5.070 4.550 -0.001 0.000 0.337 451 Y C -0.849 175.175 175.900 0.208 0.000 0.965 451 Y CA -0.862 57.347 58.100 0.181 0.000 1.091 451 Y CB 1.367 39.968 38.460 0.235 0.000 1.182 451 Y HN 0.751 nan 8.280 nan 0.000 0.450 452 N N 6.092 124.489 118.700 -0.506 0.000 2.426 452 N HA 0.371 5.110 4.740 -0.001 0.000 0.275 452 N C -1.459 173.701 175.510 -0.583 0.000 1.019 452 N CA -0.539 52.278 53.050 -0.388 0.000 0.941 452 N CB 1.152 39.504 38.487 -0.225 0.000 1.123 452 N HN 0.630 nan 8.380 nan 0.000 0.486 461 Q N -0.632 119.197 119.800 0.049 0.000 2.501 461 Q HA 0.729 5.068 4.340 -0.001 0.000 0.288 461 Q C -1.323 174.829 176.000 0.254 0.000 1.051 461 Q CA -0.911 55.006 55.803 0.190 0.000 0.788 461 Q CB 3.491 32.279 28.738 0.083 0.000 1.469 461 Q HN 0.672 nan 8.270 nan 0.000 0.416 462 I N 1.094 121.788 120.570 0.207 0.000 2.569 462 I HA 0.466 4.636 4.170 -0.001 0.000 0.290 462 I C -1.706 174.406 176.117 -0.008 0.000 1.088 462 I CA -0.789 60.515 61.300 0.006 0.000 1.047 462 I CB 1.338 39.215 38.000 -0.204 0.000 1.237 462 I HN 0.591 nan 8.210 nan 0.000 0.421 463 I N 8.049 128.588 120.570 -0.052 0.000 2.307 463 I HA 0.263 4.432 4.170 -0.001 0.000 0.289 463 I C -1.138 174.963 176.117 -0.026 0.000 1.021 463 I CA -0.451 60.876 61.300 0.045 0.000 1.224 463 I CB 0.635 38.687 38.000 0.087 0.000 1.376 463 I HN 0.436 nan 8.210 nan 0.000 0.470 464 Y N 5.030 125.437 120.300 0.179 0.000 2.327 464 Y HA 0.252 4.801 4.550 -0.001 0.000 0.336 464 Y C 0.671 176.695 175.900 0.207 0.000 1.035 464 Y CA -0.472 57.728 58.100 0.167 0.000 1.165 464 Y CB 0.649 39.205 38.460 0.160 0.000 1.181 464 Y HN 0.472 nan 8.280 nan 0.000 0.494 465 N N 3.772 122.671 118.700 0.333 0.000 2.420 465 N HA 0.013 4.753 4.740 -0.001 0.000 0.249 465 N C -1.366 174.326 175.510 0.303 0.000 1.033 465 N CA -0.299 52.922 53.050 0.286 0.000 0.944 465 N CB 0.672 39.263 38.487 0.172 0.000 1.113 465 N HN 0.684 nan 8.380 nan 0.000 0.502 466 W N 3.313 124.713 121.300 0.168 0.000 2.349 466 W HA 0.212 4.872 4.660 -0.001 0.000 0.309 466 W C -0.345 176.251 176.519 0.129 0.000 1.083 466 W CA -0.595 56.796 57.345 0.077 0.000 1.224 466 W CB 0.820 30.245 29.460 -0.059 0.000 1.256 466 W HN 0.296 nan 8.180 nan 0.000 0.461 467 Q N 5.366 124.829 119.800 -0.561 0.000 2.339 467 Q HA 0.400 4.740 4.340 -0.001 0.000 0.268 467 Q C 0.302 175.784 176.000 -0.863 0.000 1.027 467 Q CA -0.559 54.982 55.803 -0.437 0.000 0.759 467 Q CB 1.208 29.807 28.738 -0.232 0.000 1.244 467 Q HN 0.744 nan 8.270 nan 0.000 0.464 468 G N 1.603 110.021 108.800 -0.637 0.000 2.614 468 G HA2 0.252 4.211 3.960 -0.001 0.000 0.239 468 G HA3 0.252 4.211 3.960 -0.001 0.000 0.239 468 G C 0.712 175.474 174.900 -0.230 0.000 1.240 468 G CA 0.292 45.120 45.100 -0.453 0.000 0.842 468 G HN 0.788 nan 8.290 nan 0.000 0.584 469 A N 0.360 123.094 122.820 -0.144 0.000 2.168 469 A HA 0.072 4.392 4.320 -0.001 0.000 0.215 469 A C 1.976 179.545 177.584 -0.025 0.000 1.152 469 A CA 1.172 53.158 52.037 -0.084 0.000 0.716 469 A CB 0.011 18.976 19.000 -0.058 0.000 0.794 469 A HN 0.542 nan 8.150 nan 0.000 0.465 470 Q N -0.616 119.191 119.800 0.011 0.000 2.247 470 Q HA 0.238 4.578 4.340 -0.001 0.000 0.211 470 Q C 0.467 176.485 176.000 0.029 0.000 0.861 470 Q CA 0.017 55.836 55.803 0.027 0.000 0.949 470 Q CB 0.556 29.331 28.738 0.060 0.000 1.115 470 Q HN 0.370 nan 8.270 nan 0.000 0.507 471 S N 1.413 117.126 115.700 0.021 0.000 2.510 471 S HA 0.140 4.610 4.470 -0.001 0.000 0.279 471 S C 0.238 174.842 174.600 0.006 0.000 1.284 471 S CA -0.394 57.823 58.200 0.029 0.000 1.059 471 S CB 0.204 63.420 63.200 0.027 0.000 0.901 471 S HN 0.446 nan 8.310 nan 0.000 0.491 472 T N 3.072 117.632 114.554 0.010 0.000 2.900 472 T HA 0.145 4.495 4.350 -0.001 0.000 0.307 472 T C 1.139 175.838 174.700 -0.002 0.000 1.065 472 T CA -0.352 61.748 62.100 -0.001 0.000 1.105 472 T CB 0.629 69.497 68.868 -0.000 0.000 0.979 472 T HN 0.597 nan 8.240 nan 0.000 0.544 473 Q N 1.001 120.797 119.800 -0.007 0.000 2.135 473 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 473 Q C 1.826 177.825 176.000 -0.002 0.000 0.981 473 Q CA 2.384 58.184 55.803 -0.006 0.000 0.856 473 Q CB -0.504 28.229 28.738 -0.007 0.000 0.902 473 Q HN 0.941 nan 8.270 nan 0.000 0.425 474 D N -0.949 119.450 120.400 -0.002 0.000 2.183 474 D HA -0.155 4.484 4.640 -0.001 0.000 0.203 474 D C 1.279 177.580 176.300 0.002 0.000 0.969 474 D CA 0.998 54.997 54.000 -0.001 0.000 0.842 474 D CB -0.464 40.335 40.800 -0.003 0.000 0.957 474 D HN 0.412 nan 8.370 nan 0.000 0.484 475 E N 0.167 120.370 120.200 0.005 0.000 2.110 475 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 475 E C 2.228 178.839 176.600 0.017 0.000 0.988 475 E CA 0.808 57.214 56.400 0.011 0.000 0.804 475 E CB 0.165 29.875 29.700 0.017 0.000 0.745 475 E HN 0.137 nan 8.360 nan 0.000 0.458 476 V N 0.815 120.737 119.914 0.013 0.000 2.379 476 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 476 V C 2.224 178.326 176.094 0.013 0.000 1.044 476 V CA 1.724 64.033 62.300 0.014 0.000 1.036 476 V CB -0.510 31.315 31.823 0.003 0.000 0.664 476 V HN 0.319 nan 8.190 nan 0.000 0.453 477 A N -0.041 122.783 122.820 0.007 0.000 1.969 477 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 477 A C 2.387 179.974 177.584 0.005 0.000 1.169 477 A CA 1.856 53.896 52.037 0.005 0.000 0.635 477 A CB -0.636 18.365 19.000 0.002 0.000 0.810 477 A HN 0.544 nan 8.150 nan 0.000 0.445 478 A N -0.575 122.249 122.820 0.005 0.000 1.930 478 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 478 A C 2.477 180.065 177.584 0.006 0.000 1.175 478 A CA 2.083 54.121 52.037 0.002 0.000 0.627 478 A CB -0.900 18.100 19.000 0.001 0.000 0.815 478 A HN 0.639 nan 8.150 nan 0.000 0.443 479 S N -0.094 115.618 115.700 0.020 0.000 2.382 479 S HA -0.039 4.431 4.470 -0.001 0.000 0.228 479 S C 2.131 176.749 174.600 0.030 0.000 1.027 479 S CA 1.549 59.771 58.200 0.036 0.000 0.991 479 S CB -0.475 62.762 63.200 0.062 0.000 0.823 479 S HN 0.842 nan 8.310 nan 0.000 0.469 480 A N 1.050 123.883 122.820 0.022 0.000 2.019 480 A HA 0.082 4.401 4.320 -0.001 0.000 0.219 480 A C 2.128 179.715 177.584 0.006 0.000 1.164 480 A CA 1.287 53.334 52.037 0.017 0.000 0.644 480 A CB -0.611 18.397 19.000 0.013 0.000 0.805 480 A HN 0.648 nan 8.150 nan 0.000 0.449 481 I N -0.808 119.761 120.570 -0.001 0.000 2.277 481 I HA -0.174 3.996 4.170 -0.001 0.000 0.243 481 I C 2.213 178.316 176.117 -0.023 0.000 1.094 481 I CA 0.917 62.210 61.300 -0.011 0.000 1.393 481 I CB -0.231 37.761 38.000 -0.013 0.000 1.078 481 I HN 0.260 nan 8.210 nan 0.000 0.417 482 L N 0.001 121.207 121.223 -0.028 0.000 2.201 482 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 482 L C 2.475 179.308 176.870 -0.063 0.000 1.105 482 L CA 1.200 56.004 54.840 -0.060 0.000 0.775 482 L CB -0.675 41.344 42.059 -0.067 0.000 0.913 482 L HN 0.239 nan 8.230 nan 0.000 0.440 483 T N -0.433 114.110 114.554 -0.019 0.000 2.851 483 T HA -0.060 4.290 4.350 -0.001 0.000 0.262 483 T C 2.047 176.740 174.700 -0.010 0.000 1.043 483 T CA 1.134 63.234 62.100 -0.001 0.000 1.140 483 T CB -0.093 68.796 68.868 0.034 0.000 0.872 483 T HN 0.415 nan 8.240 nan 0.000 0.446 484 A N 1.379 124.192 122.820 -0.010 0.000 1.902 484 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 484 A C 2.260 179.830 177.584 -0.023 0.000 1.181 484 A CA 1.613 53.643 52.037 -0.011 0.000 0.623 484 A CB -0.687 18.308 19.000 -0.008 0.000 0.818 484 A HN 0.520 nan 8.150 nan 0.000 0.443 485 Q N -1.250 118.527 119.800 -0.038 0.000 2.030 485 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 485 Q C 2.119 178.084 176.000 -0.059 0.000 0.986 485 Q CA 1.639 57.412 55.803 -0.051 0.000 0.843 485 Q CB -0.323 28.374 28.738 -0.068 0.000 0.904 485 Q HN 0.572 nan 8.270 nan 0.000 0.420 486 L N 1.027 122.204 121.223 -0.077 0.000 2.027 486 L HA -0.187 4.153 4.340 -0.001 0.000 0.206 486 L C 1.818 178.670 176.870 -0.030 0.000 1.074 486 L CA 2.234 57.026 54.840 -0.080 0.000 0.745 486 L CB -0.624 41.365 42.059 -0.117 0.000 0.898 486 L HN 0.206 nan 8.230 nan 0.000 0.433 487 D N -0.757 119.635 120.400 -0.014 0.000 2.116 487 D HA -0.307 4.333 4.640 -0.001 0.000 0.193 487 D C 2.120 178.418 176.300 -0.003 0.000 0.998 487 D CA 1.841 55.841 54.000 0.000 0.000 0.836 487 D CB -0.089 40.712 40.800 0.003 0.000 0.951 487 D HN 0.526 nan 8.370 nan 0.000 0.449 488 E N -0.175 120.019 120.200 -0.010 0.000 2.077 488 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 488 E C 2.006 178.600 176.600 -0.010 0.000 0.989 488 E CA 1.051 57.446 56.400 -0.009 0.000 0.800 488 E CB -0.127 29.565 29.700 -0.013 0.000 0.746 488 E HN 0.447 nan 8.360 nan 0.000 0.452 489 E N -0.287 119.904 120.200 -0.015 0.000 2.153 489 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 489 E C 1.060 177.659 176.600 -0.002 0.000 0.988 489 E CA 0.704 57.096 56.400 -0.013 0.000 0.811 489 E CB 0.184 29.868 29.700 -0.026 0.000 0.746 489 E HN 0.190 nan 8.360 nan 0.000 0.466 490 L N -0.249 120.976 121.223 0.003 0.000 2.628 490 L HA 0.280 4.620 4.340 -0.001 0.000 0.229 490 L C 1.171 178.045 176.870 0.006 0.000 1.137 490 L CA 0.998 55.845 54.840 0.011 0.000 0.909 490 L CB 0.326 42.399 42.059 0.024 0.000 1.137 490 L HN 0.289 nan 8.230 nan 0.000 0.470 491 G N -0.863 107.939 108.800 0.002 0.000 2.142 491 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.225 491 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.225 491 G C 1.118 176.019 174.900 0.001 0.000 1.015 491 G CA 0.164 45.264 45.100 0.000 0.000 0.716 491 G HN 0.754 nan 8.290 nan 0.000 0.508 492 G N -1.309 107.493 108.800 0.003 0.000 2.205 492 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.269 492 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.269 492 G C 1.652 176.555 174.900 0.006 0.000 0.977 492 G CA 2.218 47.320 45.100 0.004 0.000 0.652 492 G HN 2.187 nan 8.290 nan 0.000 0.539 493 T N -1.942 112.615 114.554 0.006 0.000 2.942 493 T HA 0.225 4.575 4.350 -0.001 0.000 0.265 493 T C -0.760 173.950 174.700 0.016 0.000 1.062 493 T CA 0.774 62.878 62.100 0.007 0.000 1.139 493 T CB -0.533 68.334 68.868 -0.001 0.000 0.883 493 T HN 0.431 nan 8.240 nan 0.000 0.468 494 P HA 0.414 nan 4.420 nan 0.000 0.275 494 P C -0.530 176.786 177.300 0.027 0.000 1.228 494 P CA -0.553 62.569 63.100 0.038 0.000 0.786 494 P CB 0.769 32.497 31.700 0.045 0.000 0.927 495 V N 3.548 123.481 119.914 0.031 0.000 2.555 495 V HA 0.070 4.190 4.120 -0.001 0.000 0.286 495 V C 0.585 176.646 176.094 -0.055 0.000 1.044 495 V CA 0.099 62.393 62.300 -0.010 0.000 1.026 495 V CB 0.116 31.926 31.823 -0.021 0.000 0.981 495 V HN 0.506 nan 8.190 nan 0.000 0.480 496 Q N 2.431 122.203 119.800 -0.047 0.000 2.274 496 Q HA 0.644 4.983 4.340 -0.001 0.000 0.260 496 Q C -0.494 175.470 176.000 -0.059 0.000 0.974 496 Q CA -0.414 55.361 55.803 -0.047 0.000 0.876 496 Q CB 2.098 30.832 28.738 -0.006 0.000 1.297 496 Q HN 0.690 nan 8.270 nan 0.000 0.446 497 S N 1.779 117.449 115.700 -0.051 0.000 2.673 497 S HA 0.288 4.758 4.470 -0.001 0.000 0.256 497 S C -1.263 173.412 174.600 0.125 0.000 1.141 497 S CA -0.679 57.530 58.200 0.015 0.000 1.109 497 S CB 0.636 63.814 63.200 -0.036 0.000 1.101 497 S HN 0.609 nan 8.310 nan 0.000 0.471 498 R N 3.214 123.768 120.500 0.091 0.000 2.438 498 R HA 0.682 5.022 4.340 -0.001 0.000 0.287 498 R C -1.232 175.118 176.300 0.084 0.000 1.077 498 R CA -0.086 56.068 56.100 0.091 0.000 1.034 498 R CB 0.723 31.052 30.300 0.048 0.000 0.993 498 R HN 0.451 nan 8.270 nan 0.000 0.459 499 V N 5.680 125.632 119.914 0.063 0.000 2.777 499 V HA 0.244 4.363 4.120 -0.001 0.000 0.306 499 V C -0.546 175.448 176.094 -0.166 0.000 1.112 499 V CA -0.905 61.396 62.300 0.002 0.000 0.917 499 V CB 1.968 33.845 31.823 0.089 0.000 1.018 499 V HN 0.681 nan 8.190 nan 0.000 0.426 500 V N 1.761 121.554 119.914 -0.202 0.000 2.743 500 V HA 0.569 4.688 4.120 -0.001 0.000 0.301 500 V C 0.288 176.122 176.094 -0.433 0.000 1.057 500 V CA -0.706 61.385 62.300 -0.349 0.000 1.006 500 V CB 1.399 33.094 31.823 -0.213 0.000 1.024 500 V HN 1.009 nan 8.190 nan 0.000 0.473 501 Q N 1.763 121.168 119.800 -0.658 0.000 2.308 501 Q HA 0.280 4.620 4.340 -0.001 0.000 0.313 501 Q C 1.234 177.168 176.000 -0.110 0.000 1.075 501 Q CA 1.410 56.989 55.803 -0.374 0.000 0.995 501 Q CB -0.077 28.472 28.738 -0.315 0.000 1.107 501 Q HN 1.887 nan 8.270 nan 0.000 0.380 502 G N 3.806 112.614 108.800 0.012 0.000 2.217 502 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.246 502 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.246 502 G C 0.335 175.225 174.900 -0.016 0.000 0.990 502 G CA 0.303 45.404 45.100 0.001 0.000 0.627 502 G HN 0.604 nan 8.290 nan 0.000 0.522 503 K N 0.909 121.291 120.400 -0.029 0.000 2.514 503 K HA 0.289 4.609 4.320 -0.001 0.000 0.207 503 K C 0.195 176.789 176.600 -0.011 0.000 1.035 503 K CA -0.099 56.171 56.287 -0.028 0.000 1.113 503 K CB 0.748 33.223 32.500 -0.043 0.000 0.846 503 K HN 0.518 nan 8.250 nan 0.000 0.491 504 E N 2.268 122.471 120.200 0.005 0.000 2.366 504 E HA 0.078 4.427 4.350 -0.001 0.000 0.266 504 E C -2.336 174.248 176.600 -0.027 0.000 1.015 504 E CA -1.474 54.922 56.400 -0.006 0.000 0.906 504 E CB -0.053 29.640 29.700 -0.012 0.000 0.979 504 E HN -0.009 nan 8.360 nan 0.000 0.443 505 P HA -0.054 nan 4.420 nan 0.000 0.269 505 P C 0.244 177.524 177.300 -0.034 0.000 1.217 505 P CA -0.014 63.085 63.100 -0.001 0.000 0.783 505 P CB 0.748 32.486 31.700 0.062 0.000 0.898 506 A N 1.465 124.273 122.820 -0.020 0.000 1.986 506 A HA -0.290 4.029 4.320 -0.001 0.000 0.220 506 A C 2.088 179.630 177.584 -0.069 0.000 1.171 506 A CA 2.219 54.231 52.037 -0.041 0.000 0.640 506 A CB -1.644 17.342 19.000 -0.024 0.000 0.811 506 A HN 0.768 nan 8.150 nan 0.000 0.451 507 H N -0.691 118.309 119.070 -0.116 0.000 2.270 507 H HA -0.116 4.439 4.556 -0.001 0.000 0.299 507 H C 1.826 176.983 175.328 -0.284 0.000 1.077 507 H CA 1.909 57.861 56.048 -0.160 0.000 1.294 507 H CB -0.318 29.391 29.762 -0.089 0.000 1.371 507 H HN 0.306 nan 8.280 nan 0.000 0.491 508 L N -0.011 121.017 121.223 -0.326 0.000 2.043 508 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 508 L C 1.919 178.493 176.870 -0.495 0.000 1.075 508 L CA 1.838 56.308 54.840 -0.617 0.000 0.752 508 L CB -0.720 40.874 42.059 -0.775 0.000 0.891 508 L HN 0.422 nan 8.230 nan 0.000 0.432 509 M N -0.646 118.782 119.600 -0.286 0.000 2.229 509 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 509 M C 2.336 178.518 176.300 -0.197 0.000 1.063 509 M CA 1.586 56.802 55.300 -0.140 0.000 1.114 509 M CB -1.642 30.908 32.600 -0.083 0.000 1.387 509 M HN 0.642 nan 8.290 nan 0.000 0.420 510 S N 0.166 115.677 115.700 -0.315 0.000 2.595 510 S HA -0.038 4.432 4.470 -0.001 0.000 0.235 510 S C 1.586 175.921 174.600 -0.443 0.000 0.974 510 S CA 0.352 58.365 58.200 -0.311 0.000 0.942 510 S CB -0.548 62.478 63.200 -0.290 0.000 0.766 510 S HN 0.316 nan 8.310 nan 0.000 0.536 511 L N 0.319 121.098 121.223 -0.739 0.000 2.610 511 L HA 0.373 4.713 4.340 -0.001 0.000 0.232 511 L C 0.156 176.489 176.870 -0.895 0.000 1.149 511 L CA 0.915 55.183 54.840 -0.953 0.000 0.872 511 L CB -0.563 40.731 42.059 -1.274 0.000 0.992 511 L HN 0.417 nan 8.230 nan 0.000 0.447 512 F N -1.385 118.495 119.950 -0.117 0.000 2.881 512 F HA 0.426 4.953 4.527 -0.001 0.000 0.343 512 F C 1.574 177.340 175.800 -0.056 0.000 1.233 512 F CA -0.341 57.619 58.000 -0.067 0.000 1.262 512 F CB -0.065 38.888 39.000 -0.079 0.000 0.980 512 F HN -0.042 nan 8.300 nan 0.000 0.506 513 G N 0.595 109.413 108.800 0.030 0.000 2.296 513 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.282 513 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.282 513 G C 1.297 176.205 174.900 0.014 0.000 1.014 513 G CA 0.499 45.609 45.100 0.017 0.000 0.812 513 G HN 1.342 nan 8.290 nan 0.000 0.508 514 G N -1.746 107.062 108.800 0.013 0.000 2.199 514 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.254 514 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.254 514 G C 0.473 175.377 174.900 0.007 0.000 0.982 514 G CA 1.055 46.156 45.100 0.001 0.000 0.632 514 G HN 1.013 nan 8.290 nan 0.000 0.529 515 K N 1.774 122.191 120.400 0.029 0.000 2.258 515 K HA 0.465 4.784 4.320 -0.001 0.000 0.264 515 K C -1.747 174.838 176.600 -0.026 0.000 1.007 515 K CA -0.916 55.366 56.287 -0.009 0.000 0.941 515 K CB 0.796 33.286 32.500 -0.017 0.000 0.966 515 K HN 0.194 nan 8.250 nan 0.000 0.480 516 P HA 0.064 nan 4.420 nan 0.000 0.278 516 P C -0.896 176.278 177.300 -0.210 0.000 1.258 516 P CA -0.490 62.542 63.100 -0.114 0.000 0.811 516 P CB 0.660 32.288 31.700 -0.121 0.000 1.063 517 M N 1.818 121.288 119.600 -0.216 0.000 2.184 517 M HA 0.249 4.728 4.480 -0.001 0.000 0.351 517 M C -0.629 175.498 176.300 -0.288 0.000 1.395 517 M CA -0.171 54.934 55.300 -0.324 0.000 1.117 517 M CB -0.365 32.054 32.600 -0.302 0.000 1.708 517 M HN 0.191 nan 8.290 nan 0.000 0.468 518 I N 6.373 126.723 120.570 -0.368 0.000 2.339 518 I HA 0.316 4.486 4.170 -0.001 0.000 0.290 518 I C -0.544 175.290 176.117 -0.473 0.000 0.994 518 I CA -0.591 60.459 61.300 -0.416 0.000 1.191 518 I CB 1.178 38.841 38.000 -0.562 0.000 1.343 518 I HN 0.493 nan 8.210 nan 0.000 0.458 519 I N 7.094 127.500 120.570 -0.273 0.000 2.330 519 I HA 0.305 4.475 4.170 -0.001 0.000 0.289 519 I C -0.239 175.823 176.117 -0.092 0.000 1.001 519 I CA -0.690 60.511 61.300 -0.164 0.000 1.193 519 I CB 0.195 38.219 38.000 0.040 0.000 1.345 519 I HN 0.443 nan 8.210 nan 0.000 0.461 520 Y N 4.279 124.585 120.300 0.010 0.000 2.307 520 Y HA 0.288 4.837 4.550 -0.001 0.000 0.324 520 Y C 1.131 177.091 175.900 0.101 0.000 1.238 520 Y CA -0.675 57.431 58.100 0.010 0.000 1.280 520 Y CB 1.210 39.492 38.460 -0.297 0.000 1.248 520 Y HN 0.366 nan 8.280 nan 0.000 0.508 521 K N 1.380 121.933 120.400 0.255 0.000 2.295 521 K HA 0.303 4.623 4.320 -0.001 0.000 0.270 521 K C 0.623 177.407 176.600 0.307 0.000 1.011 521 K CA 0.745 57.150 56.287 0.196 0.000 0.953 521 K CB 0.560 33.107 32.500 0.079 0.000 0.956 521 K HN 0.971 nan 8.250 nan 0.000 0.477 522 G N 0.739 109.682 108.800 0.239 0.000 2.512 522 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.254 522 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.254 522 G C 0.265 175.326 174.900 0.270 0.000 1.199 522 G CA 0.001 45.225 45.100 0.207 0.000 0.941 522 G HN 1.138 nan 8.290 nan 0.000 0.569 523 G N -2.964 105.880 108.800 0.074 0.000 2.292 523 G HA2 0.589 4.548 3.960 -0.001 0.000 0.194 523 G HA3 0.589 4.548 3.960 -0.001 0.000 0.194 523 G C -0.146 174.620 174.900 -0.223 0.000 1.329 523 G CA 1.098 46.100 45.100 -0.164 0.000 1.100 523 G HN 2.295 nan 8.290 nan 0.000 0.470 524 T N -0.559 113.915 114.554 -0.133 0.000 2.901 524 T HA 0.847 5.196 4.350 -0.001 0.000 0.293 524 T C -0.372 174.298 174.700 -0.050 0.000 1.084 524 T CA 0.886 62.921 62.100 -0.109 0.000 1.008 524 T CB 1.412 70.205 68.868 -0.125 0.000 1.170 524 T HN 2.201 nan 8.240 nan 0.000 0.509 525 S N 2.062 117.737 115.700 -0.042 0.000 2.588 525 S HA 0.493 4.962 4.470 -0.001 0.000 0.269 525 S C 0.777 175.363 174.600 -0.024 0.000 1.157 525 S CA -0.987 57.198 58.200 -0.025 0.000 0.824 525 S CB 1.509 64.699 63.200 -0.017 0.000 1.126 525 S HN 0.759 nan 8.310 nan 0.000 0.464 526 R N 1.196 121.686 120.500 -0.017 0.000 2.103 526 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 526 R C 0.414 176.705 176.300 -0.014 0.000 1.132 526 R CA 2.196 58.287 56.100 -0.014 0.000 0.925 526 R CB -0.750 29.544 30.300 -0.010 0.000 0.842 526 R HN 0.900 nan 8.270 nan 0.000 0.430 527 E N 0.181 120.373 120.200 -0.013 0.000 1.842 527 E HA 0.234 4.584 4.350 -0.001 0.000 0.278 527 E C 0.505 177.096 176.600 -0.015 0.000 1.171 527 E CA 0.335 56.728 56.400 -0.012 0.000 1.127 527 E CB 0.411 30.105 29.700 -0.010 0.000 1.100 527 E HN 0.492 nan 8.360 nan 0.000 0.456 528 G N 1.152 109.941 108.800 -0.017 0.000 3.898 528 G HA2 0.140 4.099 3.960 -0.001 0.000 0.196 528 G HA3 0.140 4.099 3.960 -0.001 0.000 0.196 528 G C 0.764 175.648 174.900 -0.027 0.000 1.322 528 G CA -0.223 44.865 45.100 -0.020 0.000 0.942 528 G HN 1.299 nan 8.290 nan 0.000 0.400 529 G N 0.050 108.829 108.800 -0.034 0.000 2.542 529 G HA2 0.159 4.119 3.960 -0.001 0.000 0.235 529 G HA3 0.159 4.119 3.960 -0.001 0.000 0.235 529 G C -0.059 174.799 174.900 -0.071 0.000 1.286 529 G CA 0.906 45.978 45.100 -0.046 0.000 0.904 529 G HN 1.583 nan 8.290 nan 0.000 0.577 530 Q N 1.580 121.329 119.800 -0.086 0.000 2.257 530 Q HA 0.470 4.809 4.340 -0.001 0.000 0.273 530 Q C 1.177 177.113 176.000 -0.106 0.000 1.153 530 Q CA 1.019 56.741 55.803 -0.135 0.000 0.922 530 Q CB -0.270 28.396 28.738 -0.121 0.000 1.242 530 Q HN 1.150 nan 8.270 nan 0.000 0.409 531 T N 1.504 115.986 114.554 -0.120 0.000 2.916 531 T HA 0.541 4.891 4.350 -0.001 0.000 0.303 531 T C 0.269 174.947 174.700 -0.037 0.000 1.025 531 T CA -0.379 61.686 62.100 -0.059 0.000 1.142 531 T CB 0.987 69.838 68.868 -0.028 0.000 0.947 531 T HN 0.652 nan 8.240 nan 0.000 0.544 532 A N 4.928 127.741 122.820 -0.012 0.000 2.351 532 A HA 0.602 4.921 4.320 -0.001 0.000 0.257 532 A C -1.355 176.243 177.584 0.023 0.000 1.087 532 A CA -1.400 50.638 52.037 0.001 0.000 0.798 532 A CB -0.645 18.353 19.000 -0.003 0.000 1.033 532 A HN 0.876 nan 8.150 nan 0.000 0.488 533 P HA 0.424 nan 4.420 nan 0.000 0.274 533 P C -0.091 177.221 177.300 0.020 0.000 1.231 533 P CA -0.061 63.053 63.100 0.022 0.000 0.790 533 P CB 0.828 32.521 31.700 -0.011 0.000 0.951 534 A N 1.748 124.583 122.820 0.024 0.000 2.327 534 A HA 0.280 4.600 4.320 -0.001 0.000 0.255 534 A C 1.520 179.116 177.584 0.020 0.000 1.099 534 A CA 0.298 52.344 52.037 0.015 0.000 0.801 534 A CB -0.283 18.720 19.000 0.005 0.000 1.062 534 A HN 0.603 nan 8.150 nan 0.000 0.496 535 S N -0.800 114.909 115.700 0.015 0.000 2.439 535 S HA 0.067 4.537 4.470 -0.001 0.000 0.224 535 S C 0.645 175.260 174.600 0.025 0.000 1.029 535 S CA 0.998 59.209 58.200 0.018 0.000 0.946 535 S CB -0.124 63.084 63.200 0.012 0.000 0.797 535 S HN 0.636 nan 8.310 nan 0.000 0.504 536 T N 4.025 118.589 114.554 0.017 0.000 2.791 536 T HA 0.535 4.884 4.350 -0.001 0.000 0.288 536 T C -0.542 174.164 174.700 0.009 0.000 0.999 536 T CA -0.776 61.334 62.100 0.017 0.000 0.952 536 T CB 0.889 69.756 68.868 -0.003 0.000 0.938 536 T HN 0.417 nan 8.240 nan 0.000 0.444 537 R N 2.734 123.258 120.500 0.039 0.000 2.686 537 R HA 0.785 5.124 4.340 -0.001 0.000 0.286 537 R C -1.677 174.641 176.300 0.031 0.000 0.969 537 R CA -1.121 54.982 56.100 0.004 0.000 0.898 537 R CB 1.678 31.998 30.300 0.033 0.000 1.183 537 R HN 0.368 nan 8.270 nan 0.000 0.456 538 L N 1.894 123.053 121.223 -0.105 0.000 2.346 538 L HA 0.628 4.967 4.340 -0.001 0.000 0.274 538 L C -1.658 175.086 176.870 -0.210 0.000 1.007 538 L CA -0.667 54.169 54.840 -0.007 0.000 0.818 538 L CB 1.694 43.757 42.059 0.007 0.000 1.284 538 L HN 0.621 nan 8.230 nan 0.000 0.424 539 F N 2.663 122.662 119.950 0.081 0.000 2.536 539 F HA 0.431 4.958 4.527 -0.001 0.000 0.322 539 F C -0.109 175.534 175.800 -0.262 0.000 1.144 539 F CA -0.448 57.530 58.000 -0.035 0.000 0.924 539 F CB 1.815 40.794 39.000 -0.035 0.000 1.181 539 F HN 0.443 nan 8.300 nan 0.000 0.438 540 Q N 3.205 122.818 119.800 -0.311 0.000 2.295 540 Q HA 0.513 4.852 4.340 -0.001 0.000 0.259 540 Q C -1.384 174.377 176.000 -0.398 0.000 0.976 540 Q CA -0.390 54.894 55.803 -0.864 0.000 0.923 540 Q CB 1.130 29.506 28.738 -0.604 0.000 1.185 540 Q HN 0.561 nan 8.270 nan 0.000 0.410 541 V N 5.841 125.519 119.914 -0.392 0.000 2.293 541 V HA 0.442 4.562 4.120 -0.001 0.000 0.275 541 V C -0.206 175.816 176.094 -0.121 0.000 1.021 541 V CA -0.603 61.596 62.300 -0.169 0.000 0.815 541 V CB 0.883 32.646 31.823 -0.101 0.000 1.025 541 V HN 0.715 nan 8.190 nan 0.000 0.448 542 R N 3.607 124.055 120.500 -0.087 0.000 2.534 542 R HA 0.829 5.169 4.340 -0.001 0.000 0.301 542 R C -0.639 175.642 176.300 -0.030 0.000 0.961 542 R CA -0.354 55.721 56.100 -0.042 0.000 0.871 542 R CB 1.888 32.173 30.300 -0.025 0.000 1.170 542 R HN 0.737 nan 8.270 nan 0.000 0.446 543 A N 3.447 126.257 122.820 -0.016 0.000 2.337 543 A HA 0.377 4.696 4.320 -0.001 0.000 0.329 543 A C -0.754 176.826 177.584 -0.006 0.000 1.146 543 A CA -0.987 51.040 52.037 -0.017 0.000 0.800 543 A CB 1.080 20.067 19.000 -0.020 0.000 1.220 543 A HN 0.945 nan 8.150 nan 0.000 0.472 544 N N 0.917 119.608 118.700 -0.016 0.000 2.364 544 N HA 0.180 4.920 4.740 -0.001 0.000 0.264 544 N C 0.894 176.391 175.510 -0.022 0.000 1.263 544 N CA 0.237 53.277 53.050 -0.018 0.000 0.959 544 N CB -0.108 38.362 38.487 -0.029 0.000 1.204 544 N HN 0.306 nan 8.380 nan 0.000 0.550 545 S N -0.781 114.900 115.700 -0.032 0.000 2.372 545 S HA -0.216 4.253 4.470 -0.001 0.000 0.227 545 S C 1.719 176.296 174.600 -0.038 0.000 1.044 545 S CA 1.717 59.893 58.200 -0.040 0.000 1.050 545 S CB -0.973 62.193 63.200 -0.056 0.000 0.901 545 S HN 0.788 nan 8.310 nan 0.000 0.447 546 A N 0.162 122.959 122.820 -0.038 0.000 2.209 546 A HA 0.426 4.745 4.320 -0.001 0.000 0.212 546 A C 1.765 179.328 177.584 -0.034 0.000 1.158 546 A CA 1.066 53.081 52.037 -0.036 0.000 0.742 546 A CB -0.921 18.057 19.000 -0.036 0.000 0.790 546 A HN 1.081 nan 8.150 nan 0.000 0.472 547 G N -2.155 106.626 108.800 -0.031 0.000 2.159 547 G HA2 0.068 4.028 3.960 -0.001 0.000 0.256 547 G HA3 0.068 4.028 3.960 -0.001 0.000 0.256 547 G C 0.386 175.267 174.900 -0.032 0.000 0.977 547 G CA 0.268 45.351 45.100 -0.029 0.000 0.652 547 G HN 1.638 nan 8.290 nan 0.000 0.531 548 A N 0.551 123.350 122.820 -0.035 0.000 2.451 548 A HA 0.635 4.955 4.320 -0.001 0.000 0.266 548 A C 0.696 178.258 177.584 -0.037 0.000 1.119 548 A CA 1.264 53.279 52.037 -0.037 0.000 0.786 548 A CB 0.290 19.265 19.000 -0.042 0.000 1.061 548 A HN 0.752 nan 8.150 nan 0.000 0.503 549 T N 3.171 117.700 114.554 -0.041 0.000 2.855 549 T HA 0.621 4.971 4.350 -0.001 0.000 0.281 549 T C -0.058 174.603 174.700 -0.065 0.000 1.007 549 T CA -0.442 61.628 62.100 -0.049 0.000 1.009 549 T CB 1.145 69.982 68.868 -0.052 0.000 0.983 549 T HN 0.702 nan 8.240 nan 0.000 0.455 550 R N 0.797 121.257 120.500 -0.066 0.000 2.686 550 R HA 0.733 5.073 4.340 -0.001 0.000 0.286 550 R C -1.020 175.231 176.300 -0.082 0.000 0.969 550 R CA -0.866 55.187 56.100 -0.079 0.000 0.898 550 R CB 1.952 32.219 30.300 -0.054 0.000 1.183 550 R HN 0.682 nan 8.270 nan 0.000 0.456 551 A N 2.647 125.412 122.820 -0.092 0.000 2.316 551 A HA 0.455 4.775 4.320 -0.001 0.000 0.324 551 A C -0.662 176.964 177.584 0.070 0.000 1.375 551 A CA -0.589 51.422 52.037 -0.043 0.000 0.882 551 A CB 0.764 19.682 19.000 -0.137 0.000 1.152 551 A HN 0.414 nan 8.150 nan 0.000 0.512 552 V N 3.109 123.068 119.914 0.075 0.000 2.347 552 V HA 0.202 4.322 4.120 -0.001 0.000 0.280 552 V C 0.506 176.617 176.094 0.028 0.000 1.021 552 V CA -0.550 61.788 62.300 0.063 0.000 0.847 552 V CB 1.213 33.041 31.823 0.009 0.000 0.990 552 V HN 0.986 nan 8.190 nan 0.000 0.444 553 E N 4.102 124.260 120.200 -0.070 0.000 2.415 553 E HA 0.337 4.686 4.350 -0.001 0.000 0.263 553 E C -0.407 176.027 176.600 -0.278 0.000 0.995 553 E CA -0.183 55.871 56.400 -0.577 0.000 0.915 553 E CB 0.946 30.256 29.700 -0.649 0.000 0.951 553 E HN 0.641 nan 8.360 nan 0.000 0.449 554 V N 1.536 121.287 119.914 -0.272 0.000 3.155 554 V HA 0.421 4.541 4.120 -0.001 0.000 0.313 554 V C -0.470 175.564 176.094 -0.101 0.000 1.162 554 V CA -1.383 60.855 62.300 -0.103 0.000 1.048 554 V CB 1.132 32.962 31.823 0.012 0.000 1.092 554 V HN 0.497 nan 8.190 nan 0.000 0.447 555 L N 3.115 124.311 121.223 -0.044 0.000 2.540 555 L HA 0.290 4.630 4.340 -0.001 0.000 0.276 555 L C -1.888 174.952 176.870 -0.050 0.000 1.212 555 L CA -1.162 53.653 54.840 -0.041 0.000 0.893 555 L CB -0.190 41.859 42.059 -0.016 0.000 1.138 555 L HN 0.628 nan 8.230 nan 0.000 0.491 556 P HA 0.141 nan 4.420 nan 0.000 0.237 556 P C -0.715 176.528 177.300 -0.096 0.000 1.788 556 P CA -0.084 62.964 63.100 -0.087 0.000 1.061 556 P CB 0.068 31.721 31.700 -0.079 0.000 1.967 557 K N 0.607 120.950 120.400 -0.095 0.000 2.422 557 K HA 0.553 4.873 4.320 -0.001 0.000 0.251 557 K C 1.128 177.661 176.600 -0.112 0.000 0.933 557 K CA -0.712 55.526 56.287 -0.082 0.000 0.798 557 K CB 2.057 34.535 32.500 -0.037 0.000 1.238 557 K HN -0.073 nan 8.250 nan 0.000 0.428 558 A N 2.050 124.824 122.820 -0.077 0.000 1.927 558 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 558 A C 1.789 179.349 177.584 -0.040 0.000 1.185 558 A CA 2.426 54.450 52.037 -0.022 0.000 0.639 558 A CB -0.980 18.088 19.000 0.114 0.000 0.820 558 A HN 0.920 nan 8.150 nan 0.000 0.451 559 G N -1.403 107.398 108.800 0.003 0.000 2.559 559 G HA2 0.157 4.117 3.960 -0.001 0.000 0.216 559 G HA3 0.157 4.117 3.960 -0.001 0.000 0.216 559 G C 1.316 176.234 174.900 0.030 0.000 1.126 559 G CA 1.014 46.145 45.100 0.051 0.000 0.778 559 G HN 0.875 nan 8.290 nan 0.000 0.543 560 A N -0.202 122.595 122.820 -0.039 0.000 2.251 560 A HA 0.511 4.830 4.320 -0.001 0.000 0.209 560 A C 1.078 178.575 177.584 -0.146 0.000 1.187 560 A CA -0.271 51.764 52.037 -0.003 0.000 0.823 560 A CB -0.063 18.964 19.000 0.044 0.000 0.846 560 A HN 0.310 nan 8.150 nan 0.000 0.486 561 L N 0.481 121.403 121.223 -0.502 0.000 2.464 561 L HA 0.205 4.545 4.340 -0.001 0.000 0.264 561 L C 0.310 176.893 176.870 -0.479 0.000 1.199 561 L CA -0.248 53.878 54.840 -1.190 0.000 0.818 561 L CB 0.303 41.340 42.059 -1.703 0.000 1.102 561 L HN 0.324 nan 8.230 nan 0.000 0.473 562 N N -0.646 117.842 118.700 -0.353 0.000 2.455 562 N HA 0.139 4.879 4.740 -0.001 0.000 0.285 562 N C -0.211 175.585 175.510 0.477 0.000 1.080 562 N CA -0.287 52.921 53.050 0.262 0.000 0.932 562 N CB 2.033 40.761 38.487 0.402 0.000 1.610 562 N HN 0.463 nan 8.380 nan 0.000 0.493 563 S N 1.578 117.512 115.700 0.391 0.000 2.481 563 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 563 S C 1.362 176.037 174.600 0.124 0.000 0.996 563 S CA 0.334 58.715 58.200 0.301 0.000 0.942 563 S CB -0.076 63.260 63.200 0.226 0.000 0.768 563 S HN 0.652 nan 8.310 nan 0.000 0.520 564 N N 1.180 119.917 118.700 0.062 0.000 2.412 564 N HA -0.011 4.728 4.740 -0.001 0.000 0.184 564 N C -0.792 174.762 175.510 0.073 0.000 1.101 564 N CA 0.523 53.571 53.050 -0.002 0.000 0.881 564 N CB 0.267 38.638 38.487 -0.193 0.000 0.969 564 N HN 0.269 nan 8.380 nan 0.000 0.459 565 D N -0.282 120.237 120.400 0.199 0.000 2.477 565 D HA 0.399 5.039 4.640 -0.001 0.000 0.234 565 D C -0.837 175.660 176.300 0.327 0.000 1.048 565 D CA -0.513 53.609 54.000 0.203 0.000 0.959 565 D CB 1.945 42.829 40.800 0.141 0.000 1.408 565 D HN 0.085 nan 8.370 nan 0.000 0.496 566 A N 0.677 123.609 122.820 0.187 0.000 2.310 566 A HA 0.649 4.969 4.320 -0.001 0.000 0.299 566 A C -0.985 176.780 177.584 0.302 0.000 1.147 566 A CA -0.281 51.907 52.037 0.252 0.000 0.818 566 A CB 0.144 19.199 19.000 0.092 0.000 1.096 566 A HN 0.428 nan 8.150 nan 0.000 0.495 567 F N 1.006 121.171 119.950 0.357 0.000 2.532 567 F HA 0.522 5.048 4.527 -0.001 0.000 0.321 567 F C -0.075 175.894 175.800 0.281 0.000 1.089 567 F CA -0.694 57.489 58.000 0.306 0.000 0.926 567 F CB 2.554 41.716 39.000 0.270 0.000 1.168 567 F HN 0.294 nan 8.300 nan 0.000 0.459 568 V N 4.402 124.541 119.914 0.375 0.000 2.384 568 V HA 0.424 4.543 4.120 -0.001 0.000 0.287 568 V C -0.996 175.319 176.094 0.369 0.000 1.020 568 V CA -0.665 61.829 62.300 0.324 0.000 0.850 568 V CB 1.695 33.624 31.823 0.177 0.000 0.987 568 V HN 0.482 nan 8.190 nan 0.000 0.436 569 L N 5.829 127.250 121.223 0.331 0.000 2.333 569 L HA 0.622 4.962 4.340 -0.001 0.000 0.280 569 L C -0.459 176.566 176.870 0.259 0.000 1.004 569 L CA -0.019 54.970 54.840 0.248 0.000 0.820 569 L CB 1.323 43.447 42.059 0.108 0.000 1.247 569 L HN 0.596 nan 8.230 nan 0.000 0.416 570 K N 3.558 124.080 120.400 0.204 0.000 2.292 570 K HA 0.641 4.961 4.320 -0.001 0.000 0.257 570 K C -1.084 175.585 176.600 0.114 0.000 0.940 570 K CA -0.389 55.990 56.287 0.153 0.000 0.811 570 K CB 1.457 34.048 32.500 0.152 0.000 1.120 570 K HN 0.772 nan 8.250 nan 0.000 0.428 571 T N 3.829 118.439 114.554 0.093 0.000 2.949 571 T HA 0.287 4.636 4.350 -0.001 0.000 0.287 571 T C -1.981 172.744 174.700 0.042 0.000 1.034 571 T CA -1.612 60.530 62.100 0.070 0.000 1.018 571 T CB 1.592 70.518 68.868 0.096 0.000 1.135 571 T HN 0.382 nan 8.240 nan 0.000 0.532 572 P HA -0.116 nan 4.420 nan 0.000 0.216 572 P C 1.455 178.761 177.300 0.010 0.000 1.150 572 P CA 1.066 64.177 63.100 0.019 0.000 0.837 572 P CB 0.132 31.842 31.700 0.016 0.000 0.786 573 S N -1.973 113.734 115.700 0.012 0.000 2.517 573 S HA 0.386 4.856 4.470 -0.001 0.000 0.228 573 S C 1.144 175.729 174.600 -0.025 0.000 1.060 573 S CA 0.211 58.410 58.200 -0.001 0.000 0.937 573 S CB -0.725 62.480 63.200 0.007 0.000 0.840 573 S HN 0.106 nan 8.310 nan 0.000 0.546 574 A N 1.233 124.037 122.820 -0.026 0.000 2.248 574 A HA 0.930 5.249 4.320 -0.001 0.000 0.316 574 A C -0.193 177.306 177.584 -0.141 0.000 1.101 574 A CA -0.400 51.558 52.037 -0.131 0.000 0.875 574 A CB 0.938 19.833 19.000 -0.175 0.000 1.207 574 A HN 1.368 nan 8.150 nan 0.000 0.504 575 A N -0.717 121.904 122.820 -0.333 0.000 2.566 575 A HA 0.670 4.990 4.320 -0.001 0.000 0.297 575 A C -1.796 175.580 177.584 -0.346 0.000 1.059 575 A CA -0.363 51.567 52.037 -0.178 0.000 0.691 575 A CB 0.754 19.713 19.000 -0.068 0.000 1.282 575 A HN 0.855 nan 8.150 nan 0.000 0.401 576 Y N 0.511 120.885 120.300 0.123 0.000 2.442 576 Y HA 0.595 5.145 4.550 -0.001 0.000 0.344 576 Y C -0.264 175.747 175.900 0.186 0.000 0.976 576 Y CA -0.584 57.620 58.100 0.172 0.000 1.040 576 Y CB 2.437 41.093 38.460 0.326 0.000 1.228 576 Y HN 0.651 nan 8.280 nan 0.000 0.451 577 L N 4.008 125.397 121.223 0.277 0.000 2.321 577 L HA 0.354 4.693 4.340 -0.001 0.000 0.272 577 L C -1.107 175.903 176.870 0.234 0.000 1.050 577 L CA -0.501 54.474 54.840 0.225 0.000 0.893 577 L CB 0.277 42.399 42.059 0.106 0.000 1.272 577 L HN 0.793 nan 8.230 nan 0.000 0.435 578 W N 5.481 126.848 121.300 0.112 0.000 2.238 578 W HA 0.413 5.073 4.660 -0.001 0.000 0.321 578 W C -0.852 175.683 176.519 0.025 0.000 1.293 578 W CA -0.108 57.222 57.345 -0.024 0.000 1.204 578 W CB 1.081 30.534 29.460 -0.012 0.000 1.167 578 W HN 0.106 nan 8.180 nan 0.000 0.553 579 V N 7.528 127.076 119.914 -0.610 0.000 2.325 579 V HA 0.380 4.500 4.120 -0.001 0.000 0.280 579 V C 0.803 176.377 176.094 -0.867 0.000 1.016 579 V CA -0.913 61.086 62.300 -0.503 0.000 0.818 579 V CB 0.519 32.166 31.823 -0.292 0.000 1.019 579 V HN 0.789 nan 8.190 nan 0.000 0.434 580 G N 2.933 111.282 108.800 -0.753 0.000 2.414 580 G HA2 0.223 4.183 3.960 -0.001 0.000 0.236 580 G HA3 0.223 4.183 3.960 -0.001 0.000 0.236 580 G C 1.055 175.783 174.900 -0.287 0.000 1.293 580 G CA 0.416 45.175 45.100 -0.569 0.000 0.869 580 G HN 0.697 nan 8.290 nan 0.000 0.556 581 T N 1.835 116.271 114.554 -0.198 0.000 2.803 581 T HA -0.117 4.233 4.350 -0.001 0.000 0.269 581 T C 2.217 176.885 174.700 -0.053 0.000 1.052 581 T CA 1.586 63.623 62.100 -0.105 0.000 1.136 581 T CB -0.047 68.793 68.868 -0.046 0.000 0.864 581 T HN 0.652 nan 8.240 nan 0.000 0.467 582 G N 0.531 109.316 108.800 -0.025 0.000 3.284 582 G HA2 0.496 4.455 3.960 -0.001 0.000 0.236 582 G HA3 0.496 4.455 3.960 -0.001 0.000 0.236 582 G C 0.375 175.280 174.900 0.009 0.000 1.158 582 G CA 0.032 45.137 45.100 0.008 0.000 0.774 582 G HN 0.662 nan 8.290 nan 0.000 0.545 583 A N 0.998 123.807 122.820 -0.019 0.000 2.477 583 A HA 0.553 4.873 4.320 -0.001 0.000 0.246 583 A C 1.070 178.647 177.584 -0.011 0.000 1.078 583 A CA 0.304 52.337 52.037 -0.007 0.000 0.770 583 A CB 0.292 19.274 19.000 -0.028 0.000 1.011 583 A HN 0.766 nan 8.150 nan 0.000 0.494 584 S N 1.513 117.213 115.700 0.000 0.000 2.655 584 S HA 0.246 4.715 4.470 -0.001 0.000 0.265 584 S C 0.690 175.280 174.600 -0.016 0.000 1.240 584 S CA -0.126 58.071 58.200 -0.006 0.000 0.986 584 S CB 0.602 63.802 63.200 -0.000 0.000 0.985 584 S HN 0.654 nan 8.310 nan 0.000 0.562 585 E N 0.688 120.877 120.200 -0.019 0.000 2.107 585 E HA 0.002 4.352 4.350 -0.001 0.000 0.191 585 E C 2.363 178.949 176.600 -0.023 0.000 0.982 585 E CA 1.332 57.718 56.400 -0.023 0.000 0.809 585 E CB -1.033 28.654 29.700 -0.022 0.000 0.756 585 E HN 0.780 nan 8.360 nan 0.000 0.459 586 A N 1.369 124.175 122.820 -0.022 0.000 1.978 586 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 586 A C 1.980 179.547 177.584 -0.028 0.000 1.170 586 A CA 1.665 53.687 52.037 -0.025 0.000 0.636 586 A CB -0.424 18.561 19.000 -0.024 0.000 0.810 586 A HN 0.214 nan 8.150 nan 0.000 0.448 587 E N -0.484 119.702 120.200 -0.023 0.000 2.216 587 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 587 E C 1.975 178.563 176.600 -0.021 0.000 0.988 587 E CA 1.034 57.420 56.400 -0.023 0.000 0.834 587 E CB -0.035 29.659 29.700 -0.011 0.000 0.772 587 E HN 0.621 nan 8.360 nan 0.000 0.479 588 K N 0.124 120.511 120.400 -0.021 0.000 2.031 588 K HA -0.038 4.282 4.320 -0.001 0.000 0.205 588 K C 2.247 178.832 176.600 -0.026 0.000 1.049 588 K CA 1.530 57.805 56.287 -0.020 0.000 0.939 588 K CB -0.098 32.385 32.500 -0.027 0.000 0.717 588 K HN 0.001 nan 8.250 nan 0.000 0.438 589 T N 0.577 115.113 114.554 -0.030 0.000 2.684 589 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 589 T C 2.036 176.710 174.700 -0.044 0.000 1.036 589 T CA 1.599 63.678 62.100 -0.035 0.000 1.148 589 T CB -0.749 68.099 68.868 -0.033 0.000 0.863 589 T HN 0.481 nan 8.240 nan 0.000 0.436 590 G N 1.172 109.943 108.800 -0.048 0.000 2.440 590 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.218 590 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.218 590 G C 1.851 176.705 174.900 -0.078 0.000 1.154 590 G CA 0.923 45.984 45.100 -0.066 0.000 0.767 590 G HN 0.603 nan 8.290 nan 0.000 0.552 591 A N 0.345 123.131 122.820 -0.057 0.000 1.902 591 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 591 A C 2.340 179.891 177.584 -0.055 0.000 1.181 591 A CA 1.917 53.924 52.037 -0.049 0.000 0.623 591 A CB -0.421 18.580 19.000 0.001 0.000 0.818 591 A HN 0.464 nan 8.150 nan 0.000 0.443 592 Q N -0.688 119.085 119.800 -0.045 0.000 2.084 592 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 592 Q C 1.946 177.907 176.000 -0.065 0.000 0.978 592 Q CA 1.347 57.122 55.803 -0.046 0.000 0.844 592 Q CB -0.207 28.509 28.738 -0.037 0.000 0.898 592 Q HN 0.609 nan 8.270 nan 0.000 0.426 593 E N 0.806 120.962 120.200 -0.075 0.000 2.118 593 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 593 E C 2.054 178.582 176.600 -0.121 0.000 0.992 593 E CA 0.766 57.113 56.400 -0.089 0.000 0.804 593 E CB -0.251 29.395 29.700 -0.089 0.000 0.741 593 E HN 0.231 nan 8.360 nan 0.000 0.458 594 L N 0.591 121.722 121.223 -0.154 0.000 2.093 594 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 594 L C 2.203 178.957 176.870 -0.194 0.000 1.085 594 L CA 1.343 56.045 54.840 -0.230 0.000 0.755 594 L CB -0.484 41.384 42.059 -0.318 0.000 0.904 594 L HN 0.034 nan 8.230 nan 0.000 0.435 595 L N -0.793 120.353 121.223 -0.127 0.000 2.141 595 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 595 L C 2.781 179.607 176.870 -0.073 0.000 1.094 595 L CA 1.169 55.958 54.840 -0.084 0.000 0.763 595 L CB -0.412 41.619 42.059 -0.047 0.000 0.908 595 L HN 0.264 nan 8.230 nan 0.000 0.437 596 R N -0.447 120.008 120.500 -0.075 0.000 2.070 596 R HA -0.156 4.184 4.340 -0.001 0.000 0.233 596 R C 2.249 178.510 176.300 -0.066 0.000 1.137 596 R CA 1.621 57.683 56.100 -0.063 0.000 0.945 596 R CB -0.311 29.953 30.300 -0.061 0.000 0.845 596 R HN 0.104 nan 8.270 nan 0.000 0.430 597 V N 1.199 121.064 119.914 -0.083 0.000 2.392 597 V HA -0.235 3.884 4.120 -0.001 0.000 0.249 597 V C 2.017 178.077 176.094 -0.057 0.000 1.059 597 V CA 1.563 63.819 62.300 -0.074 0.000 1.051 597 V CB -0.335 31.432 31.823 -0.094 0.000 0.658 597 V HN 0.371 nan 8.190 nan 0.000 0.455 598 L N -0.247 120.933 121.223 -0.070 0.000 2.650 598 L HA 0.128 4.467 4.340 -0.001 0.000 0.235 598 L C 1.088 177.937 176.870 -0.035 0.000 1.149 598 L CA 0.151 54.962 54.840 -0.049 0.000 0.887 598 L CB -0.311 41.713 42.059 -0.058 0.000 1.021 598 L HN 0.309 nan 8.230 nan 0.000 0.441 599 R N -0.124 120.352 120.500 -0.039 0.000 3.416 599 R HA -0.172 4.168 4.340 -0.001 0.000 0.263 599 R C -0.231 176.052 176.300 -0.030 0.000 1.053 599 R CA 0.755 56.835 56.100 -0.033 0.000 0.705 599 R CB -1.866 28.418 30.300 -0.027 0.000 1.124 599 R HN 0.369 nan 8.270 nan 0.000 0.444 600 A N 0.693 123.493 122.820 -0.033 0.000 2.414 600 A HA 0.645 4.965 4.320 -0.001 0.000 0.306 600 A C -0.606 176.956 177.584 -0.037 0.000 1.054 600 A CA -0.747 51.271 52.037 -0.032 0.000 0.724 600 A CB 1.649 20.635 19.000 -0.023 0.000 1.267 600 A HN 0.146 nan 8.150 nan 0.000 0.418 601 Q N 2.207 121.982 119.800 -0.042 0.000 2.290 601 Q HA 0.584 4.923 4.340 -0.001 0.000 0.259 601 Q C -2.324 173.640 176.000 -0.060 0.000 0.941 601 Q CA -1.294 54.482 55.803 -0.045 0.000 0.912 601 Q CB 1.734 30.446 28.738 -0.043 0.000 1.244 601 Q HN 0.624 nan 8.270 nan 0.000 0.441 602 P HA 0.369 nan 4.420 nan 0.000 0.285 602 P C -1.189 176.067 177.300 -0.074 0.000 1.285 602 P CA -0.833 62.230 63.100 -0.060 0.000 0.854 602 P CB 1.107 32.801 31.700 -0.009 0.000 1.180 603 V N -1.411 118.445 119.914 -0.097 0.000 2.398 603 V HA 0.356 4.476 4.120 -0.001 0.000 0.286 603 V C -0.011 176.100 176.094 0.029 0.000 1.026 603 V CA -0.819 61.454 62.300 -0.045 0.000 0.868 603 V CB 0.992 32.776 31.823 -0.064 0.000 0.982 603 V HN 0.328 nan 8.190 nan 0.000 0.443 604 Q N 3.152 122.958 119.800 0.011 0.000 2.315 604 Q HA 0.375 4.715 4.340 -0.001 0.000 0.289 604 Q C -0.402 175.597 176.000 -0.003 0.000 1.044 604 Q CA 0.240 56.044 55.803 0.003 0.000 0.920 604 Q CB 1.435 30.159 28.738 -0.023 0.000 1.214 604 Q HN 0.807 nan 8.270 nan 0.000 0.392 605 V N 1.056 120.944 119.914 -0.043 0.000 2.623 605 V HA 0.588 4.708 4.120 -0.001 0.000 0.304 605 V C -0.500 175.426 176.094 -0.280 0.000 1.054 605 V CA -1.094 61.123 62.300 -0.139 0.000 0.882 605 V CB 1.893 33.606 31.823 -0.182 0.000 1.002 605 V HN 0.816 nan 8.190 nan 0.000 0.424 606 A N 3.037 125.701 122.820 -0.260 0.000 2.301 606 A HA 0.587 4.907 4.320 -0.001 0.000 0.298 606 A C 0.176 177.536 177.584 -0.374 0.000 1.185 606 A CA -0.393 51.453 52.037 -0.319 0.000 0.830 606 A CB 0.440 19.328 19.000 -0.187 0.000 1.112 606 A HN 0.949 nan 8.150 nan 0.000 0.508 607 E N 1.466 121.321 120.200 -0.575 0.000 2.608 607 E HA 0.242 4.591 4.350 -0.001 0.000 0.259 607 E C 1.301 177.867 176.600 -0.057 0.000 0.951 607 E CA 1.380 57.561 56.400 -0.365 0.000 0.945 607 E CB 0.091 29.525 29.700 -0.443 0.000 0.916 607 E HN 1.395 nan 8.360 nan 0.000 0.477 608 G N 3.016 111.891 108.800 0.126 0.000 2.308 608 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.221 608 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.221 608 G C 0.325 175.296 174.900 0.118 0.000 1.032 608 G CA 0.254 45.439 45.100 0.140 0.000 0.623 608 G HN 0.972 nan 8.290 nan 0.000 0.506 609 S N 1.526 117.251 115.700 0.042 0.000 2.256 609 S HA 0.551 5.020 4.470 -0.001 0.000 0.210 609 S C -0.135 174.455 174.600 -0.016 0.000 1.329 609 S CA 0.027 58.245 58.200 0.031 0.000 1.267 609 S CB 0.704 63.905 63.200 0.002 0.000 1.086 609 S HN 0.764 nan 8.310 nan 0.000 0.468 610 E N 0.921 121.112 120.200 -0.015 0.000 2.249 610 E HA 0.470 4.820 4.350 -0.001 0.000 0.280 610 E C -2.832 173.725 176.600 -0.071 0.000 1.016 610 E CA -2.314 53.957 56.400 -0.215 0.000 0.830 610 E CB -0.112 29.173 29.700 -0.692 0.000 1.081 610 E HN 0.140 nan 8.360 nan 0.000 0.395 611 P HA -0.004 nan 4.420 nan 0.000 0.269 611 P C 0.318 177.684 177.300 0.110 0.000 1.217 611 P CA -0.163 62.980 63.100 0.071 0.000 0.783 611 P CB 0.546 32.330 31.700 0.139 0.000 0.898 612 D N 1.242 121.738 120.400 0.160 0.000 2.178 612 D HA -0.098 4.542 4.640 -0.001 0.000 0.202 612 D C 2.069 178.464 176.300 0.159 0.000 0.974 612 D CA 1.569 55.689 54.000 0.199 0.000 0.841 612 D CB -0.448 40.447 40.800 0.158 0.000 0.953 612 D HN 0.561 nan 8.370 nan 0.000 0.478 613 G N 0.628 109.514 108.800 0.144 0.000 2.442 613 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 613 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 613 G C 1.450 176.339 174.900 -0.018 0.000 1.141 613 G CA 0.262 45.451 45.100 0.148 0.000 0.763 613 G HN 0.238 nan 8.290 nan 0.000 0.554 614 F N 0.264 119.955 119.950 -0.432 0.000 2.046 614 F HA -0.074 4.452 4.527 -0.001 0.000 0.297 614 F C 2.450 177.925 175.800 -0.541 0.000 1.123 614 F CA 1.701 59.147 58.000 -0.924 0.000 1.199 614 F CB -0.303 38.070 39.000 -1.045 0.000 0.972 614 F HN 0.229 nan 8.300 nan 0.000 0.474 615 W N 0.760 122.034 121.300 -0.043 0.000 2.392 615 W HA -0.111 4.549 4.660 -0.001 0.000 0.279 615 W C 2.351 178.771 176.519 -0.165 0.000 1.225 615 W CA 0.985 58.264 57.345 -0.111 0.000 1.233 615 W CB -0.323 29.154 29.460 0.028 0.000 1.122 615 W HN 0.112 nan 8.180 nan 0.000 0.561 616 E N 0.135 120.381 120.200 0.076 0.000 2.072 616 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 616 E C 2.361 178.938 176.600 -0.038 0.000 0.982 616 E CA 1.102 57.523 56.400 0.035 0.000 0.803 616 E CB -0.398 29.335 29.700 0.055 0.000 0.755 616 E HN 0.182 nan 8.360 nan 0.000 0.453 617 A N 0.689 123.441 122.820 -0.113 0.000 2.070 617 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 617 A C 1.843 179.325 177.584 -0.171 0.000 1.159 617 A CA 0.956 52.918 52.037 -0.125 0.000 0.656 617 A CB -0.333 18.590 19.000 -0.129 0.000 0.800 617 A HN 0.159 nan 8.150 nan 0.000 0.453 618 L N -1.112 119.972 121.223 -0.231 0.000 2.653 618 L HA 0.271 4.610 4.340 -0.001 0.000 0.231 618 L C 1.410 178.230 176.870 -0.083 0.000 1.153 618 L CA 0.397 55.118 54.840 -0.198 0.000 0.933 618 L CB -0.081 41.798 42.059 -0.299 0.000 1.175 618 L HN 0.500 nan 8.230 nan 0.000 0.473 619 G N 0.153 108.923 108.800 -0.050 0.000 2.198 619 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.257 619 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.257 619 G C 0.518 175.414 174.900 -0.007 0.000 1.042 619 G CA 0.095 45.182 45.100 -0.022 0.000 0.791 619 G HN 0.861 nan 8.290 nan 0.000 0.502 620 G N -1.472 107.339 108.800 0.018 0.000 2.640 620 G HA2 0.313 4.272 3.960 -0.001 0.000 0.686 620 G HA3 0.313 4.272 3.960 -0.001 0.000 0.686 620 G C -0.356 174.548 174.900 0.007 0.000 1.229 620 G CA 0.170 45.278 45.100 0.013 0.000 0.796 620 G HN 0.991 nan 8.290 nan 0.000 0.654 621 K N 0.544 120.869 120.400 -0.125 0.000 2.350 621 K HA 0.650 4.970 4.320 -0.001 0.000 0.279 621 K C 0.516 176.913 176.600 -0.338 0.000 1.027 621 K CA 0.444 56.424 56.287 -0.512 0.000 0.969 621 K CB 0.648 32.492 32.500 -1.094 0.000 0.954 621 K HN 1.541 nan 8.250 nan 0.000 0.474 622 A N 2.665 125.319 122.820 -0.276 0.000 2.552 622 A HA 0.695 5.014 4.320 -0.001 0.000 0.288 622 A C -1.309 176.238 177.584 -0.062 0.000 1.193 622 A CA -0.642 51.313 52.037 -0.136 0.000 0.713 622 A CB 0.961 19.929 19.000 -0.052 0.000 1.305 622 A HN 0.796 nan 8.150 nan 0.000 0.424 623 A N -0.441 122.350 122.820 -0.049 0.000 2.498 623 A HA 0.563 4.883 4.320 -0.001 0.000 0.239 623 A C -0.103 177.513 177.584 0.053 0.000 1.068 623 A CA 0.730 52.733 52.037 -0.057 0.000 0.766 623 A CB -0.573 18.382 19.000 -0.075 0.000 1.003 623 A HN 1.784 nan 8.150 nan 0.000 0.497 624 Y N -0.044 120.237 120.300 -0.032 0.000 3.048 624 Y HA 0.773 5.322 4.550 -0.001 0.000 0.305 624 Y C -0.117 175.767 175.900 -0.027 0.000 1.538 624 Y CA -1.598 56.479 58.100 -0.039 0.000 1.082 624 Y CB 0.713 39.132 38.460 -0.069 0.000 1.388 624 Y HN 0.457 nan 8.280 nan 0.000 0.557 625 R N 0.983 121.603 120.500 0.200 0.000 2.205 625 R HA 0.536 4.875 4.340 -0.001 0.000 0.342 625 R C -0.835 175.500 176.300 0.058 0.000 1.058 625 R CA -0.056 56.079 56.100 0.059 0.000 0.904 625 R CB 0.896 31.217 30.300 0.036 0.000 1.089 625 R HN 0.764 nan 8.270 nan 0.000 0.471 626 T N 0.760 115.277 114.554 -0.061 0.000 2.853 626 T HA 0.643 4.993 4.350 -0.001 0.000 0.311 626 T C -1.412 173.270 174.700 -0.030 0.000 1.307 626 T CA -0.526 61.544 62.100 -0.050 0.000 1.019 626 T CB 1.279 70.067 68.868 -0.134 0.000 1.264 626 T HN 0.594 nan 8.240 nan 0.000 0.497 627 S N 2.582 118.288 115.700 0.009 0.000 2.611 627 S HA 0.578 5.048 4.470 -0.001 0.000 0.268 627 S C -2.678 171.967 174.600 0.075 0.000 1.156 627 S CA -0.978 57.259 58.200 0.061 0.000 0.817 627 S CB 1.069 64.347 63.200 0.130 0.000 1.122 627 S HN 0.445 nan 8.310 nan 0.000 0.466 628 P HA -0.046 nan 4.420 nan 0.000 0.218 628 P C 1.518 178.898 177.300 0.132 0.000 1.148 628 P CA 1.080 64.237 63.100 0.095 0.000 0.822 628 P CB 0.040 31.794 31.700 0.089 0.000 0.784 629 R N -0.228 120.387 120.500 0.192 0.000 2.090 629 R HA 0.009 4.349 4.340 -0.001 0.000 0.228 629 R C 2.065 178.563 176.300 0.330 0.000 1.110 629 R CA 1.341 57.619 56.100 0.296 0.000 0.973 629 R CB -1.456 29.090 30.300 0.410 0.000 0.869 629 R HN 0.147 nan 8.270 nan 0.000 0.440 630 L N -0.047 121.269 121.223 0.155 0.000 2.179 630 L HA 0.027 4.367 4.340 -0.001 0.000 0.208 630 L C 2.093 178.960 176.870 -0.005 0.000 1.096 630 L CA 1.126 55.905 54.840 -0.102 0.000 0.779 630 L CB -0.178 41.685 42.059 -0.327 0.000 0.922 630 L HN 0.092 nan 8.230 nan 0.000 0.443 631 K N -0.534 119.895 120.400 0.048 0.000 2.365 631 K HA -0.088 4.232 4.320 -0.001 0.000 0.199 631 K C 0.275 176.910 176.600 0.058 0.000 1.045 631 K CA 0.170 56.487 56.287 0.050 0.000 0.962 631 K CB -0.091 32.440 32.500 0.052 0.000 0.759 631 K HN 0.102 nan 8.250 nan 0.000 0.469 632 D N 2.097 122.553 120.400 0.094 0.000 2.356 632 D HA -0.061 4.579 4.640 -0.001 0.000 0.272 632 D C 0.827 177.177 176.300 0.083 0.000 1.337 632 D CA 0.486 54.544 54.000 0.097 0.000 0.970 632 D CB 0.733 41.614 40.800 0.136 0.000 1.092 632 D HN -0.024 nan 8.370 nan 0.000 0.516 633 K N 3.548 123.978 120.400 0.050 0.000 2.148 633 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 633 K C 0.783 177.404 176.600 0.035 0.000 1.050 633 K CA 0.389 56.696 56.287 0.032 0.000 0.942 633 K CB 0.109 32.615 32.500 0.011 0.000 0.724 633 K HN 0.279 nan 8.250 nan 0.000 0.446 634 K N 1.861 122.285 120.400 0.040 0.000 2.530 634 K HA -0.148 4.171 4.320 -0.001 0.000 0.280 634 K C -0.184 176.432 176.600 0.027 0.000 1.004 634 K CA 0.066 56.372 56.287 0.031 0.000 1.071 634 K CB 0.252 32.775 32.500 0.039 0.000 0.876 634 K HN 0.140 nan 8.250 nan 0.000 0.487 635 M N 5.564 125.167 119.600 0.005 0.000 2.390 635 M HA -0.068 4.412 4.480 -0.001 0.000 0.353 635 M C -0.569 175.712 176.300 -0.031 0.000 1.623 635 M CA 0.523 55.814 55.300 -0.014 0.000 1.065 635 M CB 0.178 32.761 32.600 -0.029 0.000 2.025 635 M HN 0.422 nan 8.290 nan 0.000 0.461 636 D N 4.957 125.335 120.400 -0.037 0.000 2.392 636 D HA 0.275 4.914 4.640 -0.001 0.000 0.228 636 D C 0.439 176.636 176.300 -0.172 0.000 1.074 636 D CA -0.391 53.560 54.000 -0.081 0.000 0.838 636 D CB 1.333 42.114 40.800 -0.032 0.000 1.067 636 D HN 0.668 nan 8.370 nan 0.000 0.511 637 A N 2.519 125.171 122.820 -0.280 0.000 2.172 637 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 637 A C 0.361 177.544 177.584 -0.668 0.000 1.154 637 A CA 0.749 52.524 52.037 -0.437 0.000 0.701 637 A CB -0.661 18.039 19.000 -0.500 0.000 0.789 637 A HN 0.676 nan 8.150 nan 0.000 0.465 638 H N 0.134 118.957 119.070 -0.411 0.000 2.643 638 H HA 0.338 4.894 4.556 -0.001 0.000 0.259 638 H C -2.622 172.544 175.328 -0.271 0.000 1.298 638 H CA -1.906 53.858 56.048 -0.474 0.000 1.301 638 H CB 0.768 29.903 29.762 -1.045 0.000 1.422 638 H HN 0.291 nan 8.280 nan 0.000 0.521 639 P HA 0.175 nan 4.420 nan 0.000 0.281 639 P C -2.643 174.536 177.300 -0.200 0.000 1.249 639 P CA -1.971 61.037 63.100 -0.153 0.000 0.810 639 P CB 0.895 32.525 31.700 -0.116 0.000 1.008 640 P HA 0.221 nan 4.420 nan 0.000 0.267 640 P C -0.138 176.971 177.300 -0.318 0.000 1.205 640 P CA 0.322 63.162 63.100 -0.432 0.000 0.765 640 P CB 0.473 31.681 31.700 -0.820 0.000 0.828 641 R N 1.915 122.252 120.500 -0.272 0.000 2.787 641 R HA 0.761 5.101 4.340 -0.001 0.000 0.271 641 R C -0.916 175.084 176.300 -0.501 0.000 0.993 641 R CA -1.094 54.767 56.100 -0.399 0.000 0.993 641 R CB 1.278 31.337 30.300 -0.402 0.000 1.155 641 R HN 0.317 nan 8.270 nan 0.000 0.486 642 L N 1.969 122.781 121.223 -0.685 0.000 2.439 642 L HA 0.510 4.850 4.340 -0.001 0.000 0.270 642 L C -1.798 174.732 176.870 -0.567 0.000 0.972 642 L CA -0.215 54.351 54.840 -0.456 0.000 0.836 642 L CB 1.249 43.161 42.059 -0.246 0.000 1.255 642 L HN 0.467 nan 8.230 nan 0.000 0.404 643 F N 3.837 123.791 119.950 0.006 0.000 2.469 643 F HA 0.796 5.322 4.527 -0.001 0.000 0.332 643 F C 0.506 176.354 175.800 0.081 0.000 1.103 643 F CA -0.636 57.383 58.000 0.032 0.000 0.979 643 F CB 2.091 41.104 39.000 0.021 0.000 1.137 643 F HN 0.620 nan 8.300 nan 0.000 0.463 644 A N 2.538 125.494 122.820 0.227 0.000 2.249 644 A HA 0.646 4.965 4.320 -0.001 0.000 0.314 644 A C -1.041 176.598 177.584 0.090 0.000 1.290 644 A CA -0.494 51.633 52.037 0.151 0.000 0.893 644 A CB -0.026 19.028 19.000 0.091 0.000 1.165 644 A HN 0.871 nan 8.150 nan 0.000 0.530 645 C N 1.633 120.979 119.300 0.077 0.000 2.351 645 C HA 0.870 5.329 4.460 -0.001 0.000 0.326 645 C C 0.580 175.494 174.990 -0.127 0.000 1.272 645 C CA -0.464 58.466 59.018 -0.146 0.000 1.650 645 C CB 0.579 28.348 27.740 0.049 0.000 2.257 645 C HN 0.886 nan 8.230 nan 0.000 0.505 646 S N 1.129 116.634 115.700 -0.325 0.000 2.543 646 S HA 0.377 4.846 4.470 -0.001 0.000 0.273 646 S C -0.121 174.428 174.600 -0.085 0.000 1.152 646 S CA -0.662 57.480 58.200 -0.096 0.000 0.910 646 S CB 0.647 63.829 63.200 -0.030 0.000 1.105 646 S HN 0.933 nan 8.310 nan 0.000 0.465 647 N N 3.524 122.279 118.700 0.092 0.000 2.320 647 N HA 0.178 4.918 4.740 -0.001 0.000 0.237 647 N C 1.157 176.713 175.510 0.077 0.000 1.129 647 N CA -0.593 52.534 53.050 0.129 0.000 0.854 647 N CB 0.268 38.888 38.487 0.223 0.000 1.083 647 N HN 0.441 nan 8.380 nan 0.000 0.504 648 K N 1.659 122.088 120.400 0.048 0.000 2.044 648 K HA -0.141 4.179 4.320 -0.001 0.000 0.210 648 K C 1.759 178.382 176.600 0.037 0.000 1.049 648 K CA 1.453 57.765 56.287 0.042 0.000 0.927 648 K CB -0.181 32.339 32.500 0.033 0.000 0.713 648 K HN 0.543 nan 8.250 nan 0.000 0.443 649 I N -2.881 117.708 120.570 0.031 0.000 3.605 649 I HA 0.162 4.332 4.170 -0.001 0.000 0.301 649 I C 0.738 176.877 176.117 0.035 0.000 1.267 649 I CA 0.763 62.080 61.300 0.029 0.000 1.236 649 I CB -0.037 37.976 38.000 0.022 0.000 1.010 649 I HN 0.290 nan 8.210 nan 0.000 0.491 650 G N 1.374 110.201 108.800 0.045 0.000 2.159 650 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.227 650 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.227 650 G C 0.167 175.104 174.900 0.062 0.000 0.986 650 G CA 0.120 45.249 45.100 0.048 0.000 0.651 650 G HN 0.724 nan 8.290 nan 0.000 0.523 651 R N -1.418 119.129 120.500 0.079 0.000 2.664 651 R HA 0.543 4.883 4.340 -0.001 0.000 0.266 651 R C -1.289 175.103 176.300 0.152 0.000 1.046 651 R CA -0.936 55.230 56.100 0.109 0.000 0.885 651 R CB 0.449 30.797 30.300 0.079 0.000 1.254 651 R HN 0.245 nan 8.270 nan 0.000 0.465 652 F N 3.467 123.433 119.950 0.027 0.000 2.495 652 F HA 0.406 4.932 4.527 -0.001 0.000 0.365 652 F C -0.705 175.118 175.800 0.038 0.000 1.090 652 F CA 0.626 58.647 58.000 0.035 0.000 1.235 652 F CB 0.893 39.910 39.000 0.028 0.000 1.119 652 F HN 0.119 nan 8.300 nan 0.000 0.562 653 V N 7.538 127.164 119.914 -0.480 0.000 2.733 653 V HA 0.405 4.525 4.120 -0.001 0.000 0.306 653 V C -0.439 175.417 176.094 -0.397 0.000 1.084 653 V CA -0.889 61.238 62.300 -0.288 0.000 0.905 653 V CB 1.914 33.659 31.823 -0.131 0.000 1.010 653 V HN 0.501 nan 8.190 nan 0.000 0.424 654 I N 3.713 124.172 120.570 -0.184 0.000 2.378 654 I HA 0.528 4.697 4.170 -0.001 0.000 0.291 654 I C -0.121 176.042 176.117 0.077 0.000 0.992 654 I CA -0.227 61.043 61.300 -0.049 0.000 1.154 654 I CB 1.663 39.696 38.000 0.055 0.000 1.315 654 I HN 0.631 nan 8.210 nan 0.000 0.448 655 E N 5.281 125.556 120.200 0.125 0.000 2.210 655 E HA 0.316 4.666 4.350 -0.001 0.000 0.266 655 E C -1.056 175.686 176.600 0.237 0.000 0.883 655 E CA -0.867 55.627 56.400 0.157 0.000 0.761 655 E CB 2.538 32.285 29.700 0.078 0.000 1.156 655 E HN 0.503 nan 8.360 nan 0.000 0.412 656 E N 2.308 122.658 120.200 0.251 0.000 2.316 656 E HA 0.141 4.491 4.350 -0.001 0.000 0.275 656 E C -0.812 175.745 176.600 -0.071 0.000 1.029 656 E CA -0.458 55.952 56.400 0.017 0.000 0.871 656 E CB 0.932 30.625 29.700 -0.012 0.000 1.022 656 E HN 0.169 nan 8.360 nan 0.000 0.418 657 V N 7.904 127.721 119.914 -0.162 0.000 2.455 657 V HA 0.220 4.340 4.120 -0.001 0.000 0.273 657 V C -1.600 174.416 176.094 -0.130 0.000 1.045 657 V CA -1.129 61.108 62.300 -0.106 0.000 0.976 657 V CB 0.671 32.442 31.823 -0.086 0.000 0.993 657 V HN 0.776 nan 8.190 nan 0.000 0.475 658 P HA 0.535 nan 4.420 nan 0.000 0.000 658 P C 0.414 177.671 177.300 -0.071 0.000 0.000 658 P CA 0.541 63.596 63.100 -0.075 0.000 0.000 658 P CB 0.893 32.568 31.700 -0.041 0.000 0.000 659 G N 0.013 108.776 108.800 -0.062 0.000 2.601 659 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.252 659 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.252 659 G C -0.486 174.378 174.900 -0.060 0.000 1.294 659 G CA -0.328 44.741 45.100 -0.051 0.000 0.912 659 G HN 0.639 nan 8.290 nan 0.000 0.574 660 E N 0.344 120.519 120.200 -0.042 0.000 2.373 660 E HA 0.328 4.677 4.350 -0.001 0.000 0.267 660 E C 0.884 177.460 176.600 -0.039 0.000 1.032 660 E CA -0.283 56.095 56.400 -0.037 0.000 0.889 660 E CB 0.621 30.312 29.700 -0.013 0.000 0.984 660 E HN 0.458 nan 8.360 nan 0.000 0.425 661 L N 3.861 125.042 121.223 -0.071 0.000 2.410 661 L HA 0.203 4.543 4.340 -0.001 0.000 0.273 661 L C 0.576 177.528 176.870 0.137 0.000 1.144 661 L CA 0.485 55.270 54.840 -0.092 0.000 0.863 661 L CB 0.006 41.808 42.059 -0.428 0.000 1.140 661 L HN 0.336 nan 8.230 nan 0.000 0.463 662 M N 1.986 121.750 119.600 0.272 0.000 2.593 662 M HA 0.186 4.666 4.480 -0.001 0.000 0.290 662 M C 0.536 176.898 176.300 0.102 0.000 1.244 662 M CA -0.571 54.869 55.300 0.234 0.000 0.857 662 M CB 2.761 35.380 32.600 0.033 0.000 1.738 662 M HN 0.498 nan 8.290 nan 0.000 0.461 663 Q N 0.782 120.436 119.800 -0.244 0.000 2.096 663 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 663 Q C 1.321 176.961 176.000 -0.600 0.000 0.982 663 Q CA 1.716 57.078 55.803 -0.734 0.000 0.850 663 Q CB 0.255 28.171 28.738 -1.369 0.000 0.901 663 Q HN 0.554 nan 8.270 nan 0.000 0.422 664 E N 0.500 120.429 120.200 -0.452 0.000 2.333 664 E HA -0.198 4.151 4.350 -0.001 0.000 0.200 664 E C 1.053 177.618 176.600 -0.059 0.000 1.010 664 E CA 0.993 57.292 56.400 -0.169 0.000 0.841 664 E CB 0.022 29.682 29.700 -0.067 0.000 0.757 664 E HN 0.454 nan 8.360 nan 0.000 0.508 665 D N -0.319 120.039 120.400 -0.070 0.000 2.289 665 D HA -0.031 4.609 4.640 -0.001 0.000 0.207 665 D C 0.572 176.846 176.300 -0.043 0.000 0.966 665 D CA 0.203 54.193 54.000 -0.017 0.000 0.868 665 D CB 0.170 40.989 40.800 0.031 0.000 0.943 665 D HN 0.185 nan 8.370 nan 0.000 0.514 666 L N 1.685 122.822 121.223 -0.143 0.000 2.433 666 L HA 0.243 4.583 4.340 -0.001 0.000 0.284 666 L C 0.428 177.245 176.870 -0.088 0.000 1.120 666 L CA -0.583 54.035 54.840 -0.370 0.000 0.879 666 L CB 0.569 42.082 42.059 -0.909 0.000 1.232 666 L HN -0.157 nan 8.230 nan 0.000 0.454 667 A N 2.078 124.922 122.820 0.040 0.000 2.404 667 A HA 0.308 4.627 4.320 -0.001 0.000 0.273 667 A C 1.379 179.150 177.584 0.311 0.000 1.144 667 A CA -0.107 52.036 52.037 0.177 0.000 0.806 667 A CB 0.342 19.427 19.000 0.143 0.000 1.080 667 A HN 0.847 nan 8.150 nan 0.000 0.509 668 T N -0.614 114.099 114.554 0.266 0.000 2.962 668 T HA -0.095 4.255 4.350 -0.001 0.000 0.270 668 T C 0.531 175.306 174.700 0.124 0.000 1.088 668 T CA 1.631 63.851 62.100 0.199 0.000 1.127 668 T CB -0.215 68.711 68.868 0.097 0.000 0.883 668 T HN 0.589 nan 8.240 nan 0.000 0.493 669 D N 1.224 121.702 120.400 0.130 0.000 2.348 669 D HA 0.156 4.795 4.640 -0.001 0.000 0.211 669 D C 0.286 176.653 176.300 0.112 0.000 0.998 669 D CA 0.245 54.301 54.000 0.094 0.000 0.873 669 D CB 0.181 41.029 40.800 0.080 0.000 0.925 669 D HN 0.492 nan 8.370 nan 0.000 0.524 670 D N -0.323 120.179 120.400 0.169 0.000 2.654 670 D HA 0.381 5.021 4.640 -0.001 0.000 0.255 670 D C -0.347 176.111 176.300 0.263 0.000 1.101 670 D CA -0.681 53.430 54.000 0.186 0.000 1.116 670 D CB 2.435 43.333 40.800 0.163 0.000 1.348 670 D HN -0.311 nan 8.370 nan 0.000 0.609 671 V N 1.347 121.427 119.914 0.278 0.000 2.555 671 V HA 0.423 4.543 4.120 -0.001 0.000 0.302 671 V C -0.289 176.041 176.094 0.393 0.000 1.038 671 V CA -0.654 61.855 62.300 0.349 0.000 0.887 671 V CB 1.694 33.691 31.823 0.289 0.000 0.991 671 V HN 0.374 nan 8.190 nan 0.000 0.434 672 M N 5.411 125.323 119.600 0.521 0.000 2.508 672 M HA 0.612 5.092 4.480 -0.001 0.000 0.327 672 M C -0.909 175.673 176.300 0.469 0.000 1.160 672 M CA -0.532 55.032 55.300 0.439 0.000 0.980 672 M CB 1.754 34.568 32.600 0.356 0.000 1.693 672 M HN 0.344 nan 8.290 nan 0.000 0.452 673 L N 3.289 124.761 121.223 0.416 0.000 2.305 673 L HA 0.556 4.895 4.340 -0.001 0.000 0.284 673 L C -0.685 176.409 176.870 0.374 0.000 1.013 673 L CA -0.443 54.646 54.840 0.415 0.000 0.819 673 L CB 1.779 44.066 42.059 0.380 0.000 1.227 673 L HN 0.508 nan 8.230 nan 0.000 0.417 674 L N 3.872 125.342 121.223 0.412 0.000 2.295 674 L HA 0.367 4.707 4.340 -0.001 0.000 0.281 674 L C -0.794 176.209 176.870 0.223 0.000 1.018 674 L CA -0.239 54.757 54.840 0.261 0.000 0.841 674 L CB 1.391 43.614 42.059 0.274 0.000 1.218 674 L HN 0.599 nan 8.230 nan 0.000 0.424 675 D N 3.017 123.468 120.400 0.085 0.000 2.428 675 D HA 0.090 4.729 4.640 -0.001 0.000 0.221 675 D C 0.923 177.198 176.300 -0.041 0.000 1.123 675 D CA -0.138 53.896 54.000 0.056 0.000 0.869 675 D CB 1.319 42.180 40.800 0.103 0.000 1.032 675 D HN 0.572 nan 8.370 nan 0.000 0.506 676 T N 1.013 115.535 114.554 -0.053 0.000 3.273 676 T HA 0.036 4.386 4.350 -0.001 0.000 0.254 676 T C 1.450 176.189 174.700 0.064 0.000 1.002 676 T CA -0.567 61.431 62.100 -0.169 0.000 0.913 676 T CB -0.473 68.267 68.868 -0.213 0.000 1.056 676 T HN 0.629 nan 8.240 nan 0.000 0.576 677 W N 1.929 123.155 121.300 -0.123 0.000 0.780 677 W HA -0.394 4.266 4.660 -0.001 0.000 0.218 677 W C 0.513 176.990 176.519 -0.070 0.000 0.920 677 W CA 2.315 59.598 57.345 -0.103 0.000 0.350 677 W CB -1.405 28.003 29.460 -0.087 0.000 1.913 677 W HN 0.658 nan 8.180 nan 0.000 1.375 678 D N 0.237 120.672 120.400 0.059 0.000 2.348 678 D HA 0.034 4.674 4.640 -0.001 0.000 0.211 678 D C 0.785 177.043 176.300 -0.070 0.000 0.998 678 D CA 0.916 54.911 54.000 -0.009 0.000 0.873 678 D CB 0.232 41.086 40.800 0.090 0.000 0.925 678 D HN 0.316 nan 8.370 nan 0.000 0.524 679 Q N 0.019 119.769 119.800 -0.083 0.000 2.353 679 Q HA 0.413 4.753 4.340 -0.001 0.000 0.275 679 Q C -2.108 173.792 176.000 -0.166 0.000 1.029 679 Q CA -0.718 54.984 55.803 -0.168 0.000 0.848 679 Q CB 3.084 31.694 28.738 -0.214 0.000 1.390 679 Q HN -0.091 nan 8.270 nan 0.000 0.401 680 V N 3.708 123.506 119.914 -0.193 0.000 2.378 680 V HA 0.469 4.589 4.120 -0.001 0.000 0.288 680 V C -0.847 175.213 176.094 -0.056 0.000 1.016 680 V CA -0.511 61.756 62.300 -0.055 0.000 0.840 680 V CB 0.899 32.721 31.823 -0.001 0.000 0.994 680 V HN 0.594 nan 8.190 nan 0.000 0.431 681 F N 3.483 123.568 119.950 0.225 0.000 2.404 681 F HA 0.453 4.980 4.527 -0.001 0.000 0.345 681 F C 0.401 176.393 175.800 0.319 0.000 1.110 681 F CA -0.481 57.708 58.000 0.316 0.000 1.130 681 F CB 1.597 40.941 39.000 0.573 0.000 1.129 681 F HN 0.185 nan 8.300 nan 0.000 0.500 682 V N 4.086 124.251 119.914 0.419 0.000 2.334 682 V HA 0.034 4.154 4.120 -0.001 0.000 0.267 682 V C -0.699 175.613 176.094 0.364 0.000 1.040 682 V CA -0.857 61.657 62.300 0.357 0.000 0.866 682 V CB 0.305 32.258 31.823 0.217 0.000 1.019 682 V HN 0.750 nan 8.190 nan 0.000 0.468 683 W N 5.967 127.404 121.300 0.229 0.000 2.331 683 W HA 0.589 5.248 4.660 -0.001 0.000 0.306 683 W C -0.590 175.982 176.519 0.087 0.000 1.162 683 W CA -0.482 56.922 57.345 0.099 0.000 1.232 683 W CB 1.252 30.816 29.460 0.174 0.000 1.235 683 W HN 0.356 nan 8.180 nan 0.000 0.479 684 V N 7.863 127.516 119.914 -0.434 0.000 2.350 684 V HA 0.454 4.574 4.120 -0.001 0.000 0.276 684 V C 0.941 176.536 176.094 -0.832 0.000 1.028 684 V CA -0.671 61.401 62.300 -0.380 0.000 0.860 684 V CB 0.545 32.225 31.823 -0.238 0.000 0.990 684 V HN 0.736 nan 8.190 nan 0.000 0.453 685 G N 3.060 111.558 108.800 -0.504 0.000 2.483 685 G HA2 0.196 4.156 3.960 -0.001 0.000 0.248 685 G HA3 0.196 4.156 3.960 -0.001 0.000 0.248 685 G C 0.692 175.421 174.900 -0.285 0.000 1.248 685 G CA -0.295 44.549 45.100 -0.427 0.000 0.838 685 G HN 0.750 nan 8.290 nan 0.000 0.566 686 K N -0.018 120.218 120.400 -0.272 0.000 2.057 686 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 686 K C 0.848 177.396 176.600 -0.086 0.000 1.049 686 K CA 1.443 57.625 56.287 -0.174 0.000 0.931 686 K CB 0.110 32.515 32.500 -0.158 0.000 0.714 686 K HN 0.520 nan 8.250 nan 0.000 0.440 687 D N 0.942 121.313 120.400 -0.048 0.000 2.370 687 D HA -0.010 4.629 4.640 -0.001 0.000 0.230 687 D C 0.254 176.560 176.300 0.010 0.000 1.143 687 D CA 0.089 54.084 54.000 -0.009 0.000 0.834 687 D CB 0.330 41.136 40.800 0.011 0.000 0.944 687 D HN 0.159 nan 8.370 nan 0.000 0.504 688 S N -0.345 115.355 115.700 0.001 0.000 2.669 688 S HA 0.364 4.834 4.470 -0.001 0.000 0.270 688 S C 0.264 174.879 174.600 0.025 0.000 1.225 688 S CA -0.720 57.499 58.200 0.033 0.000 0.991 688 S CB 1.939 65.166 63.200 0.045 0.000 0.987 688 S HN -0.002 nan 8.310 nan 0.000 0.552 689 Q N -0.170 119.660 119.800 0.049 0.000 2.204 689 Q HA 0.366 4.705 4.340 -0.001 0.000 0.254 689 Q C 0.687 176.708 176.000 0.035 0.000 0.981 689 Q CA -1.004 54.823 55.803 0.039 0.000 0.897 689 Q CB 0.862 29.631 28.738 0.051 0.000 1.273 689 Q HN 0.679 nan 8.270 nan 0.000 0.464 690 E N 1.161 121.372 120.200 0.018 0.000 2.072 690 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 690 E C 1.331 177.936 176.600 0.009 0.000 0.985 690 E CA 1.374 57.778 56.400 0.007 0.000 0.801 690 E CB 0.286 29.983 29.700 -0.005 0.000 0.750 690 E HN 0.559 nan 8.360 nan 0.000 0.452 691 E N 0.722 120.932 120.200 0.016 0.000 2.204 691 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 691 E C 1.882 178.492 176.600 0.017 0.000 0.990 691 E CA 0.938 57.340 56.400 0.003 0.000 0.821 691 E CB -0.054 29.658 29.700 0.020 0.000 0.750 691 E HN 0.350 nan 8.360 nan 0.000 0.477 692 E N 0.265 120.523 120.200 0.098 0.000 2.107 692 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 692 E C 1.932 178.630 176.600 0.163 0.000 0.982 692 E CA 0.759 57.291 56.400 0.221 0.000 0.809 692 E CB -0.013 29.830 29.700 0.238 0.000 0.756 692 E HN 0.104 nan 8.360 nan 0.000 0.459 693 K N 0.668 121.118 120.400 0.083 0.000 2.002 693 K HA -0.131 4.189 4.320 -0.001 0.000 0.209 693 K C 2.128 178.729 176.600 0.003 0.000 1.048 693 K CA 1.776 58.097 56.287 0.058 0.000 0.930 693 K CB -0.040 32.475 32.500 0.026 0.000 0.714 693 K HN 0.012 nan 8.250 nan 0.000 0.438 694 T N 1.612 116.141 114.554 -0.043 0.000 2.699 694 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 694 T C 1.525 176.121 174.700 -0.173 0.000 1.036 694 T CA 1.444 63.492 62.100 -0.087 0.000 1.147 694 T CB -0.160 68.657 68.868 -0.085 0.000 0.862 694 T HN 0.321 nan 8.240 nan 0.000 0.446 695 E N 0.995 120.998 120.200 -0.329 0.000 2.158 695 E HA 0.094 4.443 4.350 -0.001 0.000 0.191 695 E C 2.615 178.915 176.600 -0.499 0.000 0.982 695 E CA 0.864 56.845 56.400 -0.697 0.000 0.823 695 E CB -0.345 28.361 29.700 -1.658 0.000 0.766 695 E HN 0.531 nan 8.360 nan 0.000 0.468 696 A N 1.384 124.131 122.820 -0.121 0.000 1.933 696 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 696 A C 2.325 179.974 177.584 0.108 0.000 1.175 696 A CA 0.851 53.011 52.037 0.203 0.000 0.628 696 A CB -0.614 18.566 19.000 0.300 0.000 0.814 696 A HN 0.143 nan 8.150 nan 0.000 0.444 697 L N -0.777 120.464 121.223 0.029 0.000 2.046 697 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 697 L C 2.786 179.648 176.870 -0.013 0.000 1.077 697 L CA 1.768 56.617 54.840 0.015 0.000 0.747 697 L CB -0.826 41.228 42.059 -0.009 0.000 0.896 697 L HN 0.352 nan 8.230 nan 0.000 0.432 698 T N -1.163 113.352 114.554 -0.065 0.000 2.777 698 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 698 T C 2.120 176.789 174.700 -0.051 0.000 1.040 698 T CA 1.629 63.682 62.100 -0.079 0.000 1.141 698 T CB -0.103 68.684 68.868 -0.135 0.000 0.868 698 T HN 0.255 nan 8.240 nan 0.000 0.444 699 S N 1.376 117.068 115.700 -0.014 0.000 2.382 699 S HA 0.006 4.475 4.470 -0.001 0.000 0.228 699 S C 2.574 177.238 174.600 0.106 0.000 1.027 699 S CA 0.836 59.061 58.200 0.042 0.000 0.991 699 S CB -0.519 62.812 63.200 0.217 0.000 0.823 699 S HN 0.583 nan 8.310 nan 0.000 0.469 700 A N 1.924 124.829 122.820 0.140 0.000 1.883 700 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 700 A C 2.038 179.663 177.584 0.067 0.000 1.186 700 A CA 1.896 54.021 52.037 0.145 0.000 0.624 700 A CB -0.560 18.503 19.000 0.105 0.000 0.822 700 A HN 0.475 nan 8.150 nan 0.000 0.444 701 K N -0.468 119.938 120.400 0.010 0.000 2.057 701 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 701 K C 2.337 178.907 176.600 -0.051 0.000 1.049 701 K CA 1.539 57.809 56.287 -0.030 0.000 0.931 701 K CB -0.209 32.267 32.500 -0.040 0.000 0.714 701 K HN 0.453 nan 8.250 nan 0.000 0.440 702 R N -0.492 119.962 120.500 -0.078 0.000 2.091 702 R HA -0.180 4.160 4.340 -0.001 0.000 0.238 702 R C 2.020 178.218 176.300 -0.169 0.000 1.136 702 R CA 1.824 57.834 56.100 -0.150 0.000 0.959 702 R CB -0.398 29.764 30.300 -0.230 0.000 0.856 702 R HN 0.316 nan 8.270 nan 0.000 0.437 703 Y N 0.222 120.460 120.300 -0.103 0.000 2.242 703 Y HA -0.141 4.409 4.550 -0.001 0.000 0.291 703 Y C 2.146 177.959 175.900 -0.145 0.000 1.137 703 Y CA 1.205 59.233 58.100 -0.121 0.000 1.181 703 Y CB 0.063 38.436 38.460 -0.145 0.000 0.989 703 Y HN 0.077 nan 8.280 nan 0.000 0.527 704 I N -0.364 120.197 120.570 -0.014 0.000 2.439 704 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 704 I C 1.418 177.452 176.117 -0.139 0.000 1.139 704 I CA 1.383 62.594 61.300 -0.149 0.000 1.438 704 I CB -0.175 37.737 38.000 -0.145 0.000 1.085 704 I HN 0.207 nan 8.210 nan 0.000 0.427 705 E N -0.116 120.031 120.200 -0.088 0.000 2.479 705 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 705 E C 1.679 178.248 176.600 -0.053 0.000 1.049 705 E CA 0.190 56.546 56.400 -0.073 0.000 0.870 705 E CB 0.209 29.869 29.700 -0.066 0.000 0.944 705 E HN 0.387 nan 8.360 nan 0.000 0.492 706 T N 0.888 115.416 114.554 -0.043 0.000 2.668 706 T HA -0.129 4.220 4.350 -0.001 0.000 0.262 706 T C 0.936 175.651 174.700 0.025 0.000 1.045 706 T CA 1.203 63.297 62.100 -0.010 0.000 1.152 706 T CB -0.003 68.880 68.868 0.025 0.000 0.864 706 T HN 0.017 nan 8.240 nan 0.000 0.419 707 D N 1.037 121.463 120.400 0.043 0.000 2.456 707 D HA 0.286 4.925 4.640 -0.001 0.000 0.287 707 D C -2.043 174.279 176.300 0.037 0.000 1.186 707 D CA -2.388 51.661 54.000 0.083 0.000 0.916 707 D CB 1.193 42.112 40.800 0.197 0.000 1.029 707 D HN 0.018 nan 8.370 nan 0.000 0.498 708 P HA -0.097 nan 4.420 nan 0.000 0.215 708 P C 1.333 178.638 177.300 0.010 0.000 1.157 708 P CA 1.323 64.409 63.100 -0.024 0.000 0.868 708 P CB 0.250 31.938 31.700 -0.020 0.000 0.788 709 A N 0.076 122.921 122.820 0.041 0.000 1.915 709 A HA -0.284 4.036 4.320 -0.001 0.000 0.220 709 A C 2.144 179.790 177.584 0.103 0.000 1.198 709 A CA 2.267 54.342 52.037 0.062 0.000 0.647 709 A CB -1.587 17.453 19.000 0.065 0.000 0.825 709 A HN 0.178 nan 8.150 nan 0.000 0.456 710 N N -0.541 118.260 118.700 0.167 0.000 2.467 710 N HA 0.002 4.742 4.740 -0.001 0.000 0.184 710 N C 0.647 176.393 175.510 0.393 0.000 1.106 710 N CA 0.775 54.002 53.050 0.294 0.000 0.892 710 N CB 0.020 38.752 38.487 0.408 0.000 0.969 710 N HN 0.828 nan 8.380 nan 0.000 0.454 711 R N -0.208 120.381 120.500 0.148 0.000 2.867 711 R HA 0.394 4.734 4.340 -0.001 0.000 0.268 711 R C -1.292 174.951 176.300 -0.097 0.000 1.014 711 R CA -0.707 55.359 56.100 -0.057 0.000 0.946 711 R CB 0.837 30.662 30.300 -0.792 0.000 1.208 711 R HN -0.266 nan 8.270 nan 0.000 0.477 712 D N 0.793 121.123 120.400 -0.117 0.000 2.478 712 D HA -0.009 4.631 4.640 -0.001 0.000 0.234 712 D C 0.720 176.965 176.300 -0.092 0.000 1.154 712 D CA 0.039 53.996 54.000 -0.073 0.000 0.874 712 D CB 0.752 41.514 40.800 -0.063 0.000 1.198 712 D HN 0.342 nan 8.370 nan 0.000 0.455 713 R N 1.568 122.036 120.500 -0.054 0.000 2.090 713 R HA 0.000 4.340 4.340 -0.001 0.000 0.228 713 R C 0.694 176.958 176.300 -0.059 0.000 1.110 713 R CA 1.087 57.156 56.100 -0.052 0.000 0.973 713 R CB 0.062 30.344 30.300 -0.029 0.000 0.869 713 R HN 0.268 nan 8.270 nan 0.000 0.440 714 R N 0.292 120.760 120.500 -0.053 0.000 3.179 714 R HA 0.158 4.498 4.340 -0.001 0.000 0.317 714 R C -0.764 175.496 176.300 -0.067 0.000 1.331 714 R CA 0.012 56.082 56.100 -0.051 0.000 1.184 714 R CB 0.574 30.855 30.300 -0.032 0.000 1.408 714 R HN -0.087 nan 8.270 nan 0.000 0.598 715 T N 3.545 118.039 114.554 -0.099 0.000 2.738 715 T HA 0.175 4.524 4.350 -0.001 0.000 0.293 715 T C -2.055 172.578 174.700 -0.112 0.000 0.913 715 T CA -0.992 61.032 62.100 -0.126 0.000 1.103 715 T CB 0.727 69.476 68.868 -0.198 0.000 0.880 715 T HN 0.147 nan 8.240 nan 0.000 0.526 716 P HA 0.486 nan 4.420 nan 0.000 0.281 716 P C -0.675 176.550 177.300 -0.126 0.000 1.249 716 P CA -0.709 62.331 63.100 -0.100 0.000 0.810 716 P CB 0.943 32.590 31.700 -0.088 0.000 1.008 717 I N 1.100 121.613 120.570 -0.094 0.000 2.336 717 I HA 0.268 4.437 4.170 -0.001 0.000 0.292 717 I C 0.244 176.317 176.117 -0.073 0.000 0.991 717 I CA 0.005 61.257 61.300 -0.081 0.000 1.227 717 I CB 1.402 39.383 38.000 -0.031 0.000 1.366 717 I HN 0.172 nan 8.210 nan 0.000 0.466 718 T N 5.739 120.233 114.554 -0.099 0.000 2.791 718 T HA 0.391 4.741 4.350 -0.001 0.000 0.288 718 T C -0.197 174.573 174.700 0.116 0.000 0.999 718 T CA -0.440 61.642 62.100 -0.030 0.000 0.952 718 T CB 1.390 70.171 68.868 -0.145 0.000 0.938 718 T HN 0.126 nan 8.240 nan 0.000 0.444 719 V N 4.983 124.953 119.914 0.093 0.000 2.498 719 V HA 0.553 4.672 4.120 -0.001 0.000 0.279 719 V C 0.332 176.478 176.094 0.087 0.000 1.048 719 V CA -0.448 61.909 62.300 0.096 0.000 0.967 719 V CB 1.101 32.944 31.823 0.034 0.000 0.988 719 V HN 0.756 nan 8.190 nan 0.000 0.473 720 V N 2.785 122.731 119.914 0.054 0.000 2.876 720 V HA 0.717 4.837 4.120 -0.001 0.000 0.312 720 V C -0.634 175.313 176.094 -0.246 0.000 1.085 720 V CA -1.050 61.212 62.300 -0.063 0.000 0.945 720 V CB 2.146 33.899 31.823 -0.118 0.000 1.017 720 V HN 0.757 nan 8.190 nan 0.000 0.428 721 K N 2.074 122.337 120.400 -0.228 0.000 2.156 721 K HA 0.422 4.741 4.320 -0.001 0.000 0.250 721 K C -0.467 175.862 176.600 -0.453 0.000 0.955 721 K CA -0.677 55.407 56.287 -0.338 0.000 0.855 721 K CB 2.161 34.593 32.500 -0.113 0.000 1.101 721 K HN 0.932 nan 8.250 nan 0.000 0.434 722 Q N 0.371 119.699 119.800 -0.788 0.000 2.269 722 Q HA -0.036 4.303 4.340 -0.001 0.000 0.300 722 Q C 0.565 176.338 176.000 -0.378 0.000 1.070 722 Q CA 1.448 56.786 55.803 -0.775 0.000 0.957 722 Q CB 0.000 28.190 28.738 -0.913 0.000 1.131 722 Q HN 0.883 nan 8.270 nan 0.000 0.377 723 G N 3.760 112.451 108.800 -0.182 0.000 2.155 723 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.257 723 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.257 723 G C -0.059 174.529 174.900 -0.520 0.000 0.983 723 G CA 0.310 45.323 45.100 -0.145 0.000 0.676 723 G HN 0.663 nan 8.290 nan 0.000 0.528 724 F N 0.593 120.576 119.950 0.055 0.000 2.733 724 F HA 0.392 4.919 4.527 -0.001 0.000 0.380 724 F C 0.353 176.143 175.800 -0.018 0.000 1.324 724 F CA -0.774 57.235 58.000 0.016 0.000 1.178 724 F CB 0.787 39.762 39.000 -0.042 0.000 1.093 724 F HN 0.009 nan 8.300 nan 0.000 0.512 725 E N 3.009 123.276 120.200 0.111 0.000 2.313 725 E HA 0.239 4.589 4.350 -0.001 0.000 0.276 725 E C -2.185 174.418 176.600 0.004 0.000 1.031 725 E CA -1.771 54.609 56.400 -0.034 0.000 0.857 725 E CB 0.288 29.932 29.700 -0.092 0.000 1.040 725 E HN 0.009 nan 8.360 nan 0.000 0.408 726 P HA 0.138 nan 4.420 nan 0.000 0.277 726 P C -2.262 175.062 177.300 0.042 0.000 1.240 726 P CA -1.709 61.431 63.100 0.066 0.000 0.798 726 P CB 0.840 32.625 31.700 0.142 0.000 0.979 727 P HA -0.162 nan 4.420 nan 0.000 0.219 727 P C 1.634 178.939 177.300 0.008 0.000 1.146 727 P CA 1.602 64.692 63.100 -0.017 0.000 0.808 727 P CB -0.276 31.411 31.700 -0.022 0.000 0.779 728 S N -2.252 113.506 115.700 0.096 0.000 2.447 728 S HA -0.135 4.335 4.470 -0.001 0.000 0.233 728 S C 1.771 176.484 174.600 0.188 0.000 1.006 728 S CA 0.511 58.816 58.200 0.176 0.000 0.957 728 S CB -1.437 61.964 63.200 0.335 0.000 0.773 728 S HN 0.118 nan 8.310 nan 0.000 0.507 729 F N 2.119 121.982 119.950 -0.146 0.000 2.164 729 F HA 0.169 4.696 4.527 -0.001 0.000 0.287 729 F C 2.215 177.975 175.800 -0.068 0.000 1.086 729 F CA 0.709 58.517 58.000 -0.321 0.000 1.249 729 F CB -0.336 38.287 39.000 -0.628 0.000 1.059 729 F HN 0.009 nan 8.300 nan 0.000 0.490 730 V N 0.926 120.843 119.914 0.006 0.000 2.439 730 V HA -0.323 3.796 4.120 -0.001 0.000 0.253 730 V C 2.632 178.670 176.094 -0.094 0.000 1.074 730 V CA 2.009 64.086 62.300 -0.372 0.000 1.076 730 V CB -1.771 29.622 31.823 -0.716 0.000 0.664 730 V HN 0.615 nan 8.190 nan 0.000 0.461 731 G N -1.913 106.811 108.800 -0.127 0.000 2.509 731 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 731 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 731 G C 1.138 175.846 174.900 -0.320 0.000 1.124 731 G CA 0.160 45.134 45.100 -0.210 0.000 0.776 731 G HN 0.673 nan 8.290 nan 0.000 0.547 732 W N -0.554 120.667 121.300 -0.132 0.000 3.256 732 W HA 0.453 5.113 4.660 -0.001 0.000 0.269 732 W C -0.082 176.163 176.519 -0.458 0.000 1.310 732 W CA -1.081 56.075 57.345 -0.315 0.000 1.673 732 W CB 0.177 29.346 29.460 -0.486 0.000 1.115 732 W HN -0.113 nan 8.180 nan 0.000 0.686 733 F N 0.623 120.611 119.950 0.064 0.000 2.425 733 F HA 0.326 4.852 4.527 -0.001 0.000 0.331 733 F C 0.153 176.016 175.800 0.105 0.000 1.085 733 F CA -1.398 56.665 58.000 0.105 0.000 1.028 733 F CB 0.695 39.837 39.000 0.236 0.000 1.177 733 F HN -0.460 nan 8.300 nan 0.000 0.487 734 L N 3.290 124.656 121.223 0.239 0.000 2.312 734 L HA 0.619 4.959 4.340 -0.001 0.000 0.287 734 L C 0.154 177.111 176.870 0.145 0.000 1.091 734 L CA -0.011 54.913 54.840 0.140 0.000 0.846 734 L CB -0.500 41.600 42.059 0.069 0.000 1.219 734 L HN 0.740 nan 8.230 nan 0.000 0.439 735 G N 3.787 112.688 108.800 0.168 0.000 2.981 735 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.686 735 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.686 735 G C -1.303 173.727 174.900 0.217 0.000 1.068 735 G CA -0.116 45.075 45.100 0.151 0.000 0.806 735 G HN 0.920 nan 8.290 nan 0.000 0.568 736 W N 4.230 125.519 121.300 -0.019 0.000 2.934 736 W HA 0.485 5.144 4.660 -0.001 0.000 0.333 736 W C -1.282 175.188 176.519 -0.081 0.000 1.035 736 W CA -1.039 56.256 57.345 -0.082 0.000 1.256 736 W CB 1.852 31.293 29.460 -0.032 0.000 1.306 736 W HN 0.677 nan 8.180 nan 0.000 0.430 737 D N 3.379 123.563 120.400 -0.360 0.000 2.339 737 D HA 0.108 4.748 4.640 -0.001 0.000 0.241 737 D C 0.945 177.090 176.300 -0.258 0.000 1.183 737 D CA 0.397 54.264 54.000 -0.221 0.000 0.859 737 D CB 1.164 41.850 40.800 -0.189 0.000 1.067 737 D HN 0.203 nan 8.370 nan 0.000 0.484 738 D N 1.890 122.305 120.400 0.025 0.000 2.218 738 D HA -0.105 4.534 4.640 -0.001 0.000 0.204 738 D C 0.050 176.365 176.300 0.025 0.000 0.976 738 D CA 1.024 55.096 54.000 0.120 0.000 0.853 738 D CB 0.203 41.094 40.800 0.152 0.000 0.939 738 D HN 0.508 nan 8.370 nan 0.000 0.481 739 D N -0.673 119.702 120.400 -0.041 0.000 2.895 739 D HA -0.009 4.631 4.640 -0.001 0.000 0.258 739 D C 0.616 176.837 176.300 -0.131 0.000 1.311 739 D CA -0.244 53.727 54.000 -0.049 0.000 0.843 739 D CB 0.049 40.827 40.800 -0.036 0.000 1.055 739 D HN 0.286 nan 8.370 nan 0.000 0.486 740 Y N -0.068 119.977 120.300 -0.424 0.000 2.420 740 Y HA -0.019 4.530 4.550 -0.001 0.000 0.292 740 Y C 0.606 176.193 175.900 -0.523 0.000 1.119 740 Y CA 0.724 58.432 58.100 -0.655 0.000 1.229 740 Y CB 0.488 38.216 38.460 -1.221 0.000 1.026 740 Y HN -0.007 nan 8.280 nan 0.000 0.554 741 W N 0.000 121.284 121.300 -0.027 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 741 W CA 0.000 57.318 57.345 -0.045 0.000 1.226 741 W CB 0.000 29.494 29.460 0.057 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535