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 3la6_1_H DATA FIRST_RESID 450 DATA SEQUENCE NRGIESPQVL EEHGISVYAS IPLSEWQKAR DSVXXXXXXX XXXQSQLLAV DATA SEQUENCE GNPTDLAIEA IRSLRTSLHF AMMQAQNNVL MMTGVSPSIG MTFVCANLAA DATA SEQUENCE VISQTNKRVL LIDCDMRKGY THELLGTNNV NGLSEILIGQ GDITTAAKPT DATA SEQUENCE SIAKFDLIPR GQVPPNPSEL LMSERFAELV NWASKNYDLV LIDTPPILAV DATA SEQUENCE TDAAIVGRHV GTTLMVARYA VNTLKEVETS LSRFEQNGIP VKGVILNSIF DATA SEQUENCE RRASAYQDYG YYEYEYKSDA 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 450 N HA 0.000 nan 4.740 nan 0.000 0.220 450 N C 0.000 175.485 175.510 -0.042 0.000 1.280 450 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 450 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 451 R N -0.938 119.540 120.500 -0.038 0.000 1.466 451 R HA -0.121 4.219 4.340 -0.000 0.000 0.485 451 R C -0.029 176.234 176.300 -0.062 0.000 1.341 451 R CA 0.872 56.946 56.100 -0.043 0.000 1.448 451 R CB -1.497 28.781 30.300 -0.037 0.000 3.640 451 R HN 0.153 nan 8.270 nan 0.000 0.528 452 G N 2.670 111.426 108.800 -0.072 0.000 2.163 452 G HA2 0.184 4.144 3.960 -0.000 0.000 0.239 452 G HA3 0.184 4.144 3.960 -0.000 0.000 0.239 452 G C 0.592 175.400 174.900 -0.154 0.000 1.148 452 G CA 0.204 45.237 45.100 -0.111 0.000 0.880 452 G HN 0.565 nan 8.290 nan 0.000 0.466 453 I N 1.829 122.303 120.570 -0.161 0.000 2.587 453 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 453 I C 1.213 177.150 176.117 -0.301 0.000 1.134 453 I CA 0.597 61.805 61.300 -0.152 0.000 1.410 453 I CB 0.939 38.896 38.000 -0.073 0.000 1.392 453 I HN 0.699 nan 8.210 nan 0.000 0.545 454 E N 2.612 122.696 120.200 -0.194 0.000 2.511 454 E HA 0.163 4.513 4.350 -0.000 0.000 0.209 454 E C -0.153 176.522 176.600 0.125 0.000 0.986 454 E CA -0.012 56.266 56.400 -0.203 0.000 0.974 454 E CB 0.761 30.375 29.700 -0.142 0.000 1.030 454 E HN 0.508 nan 8.360 nan 0.000 0.490 455 S N -0.549 115.215 115.700 0.107 0.000 2.536 455 S HA 0.269 4.739 4.470 -0.000 0.000 0.271 455 S C -2.412 172.247 174.600 0.099 0.000 1.134 455 S CA -1.509 56.764 58.200 0.122 0.000 0.897 455 S CB 1.092 64.346 63.200 0.090 0.000 1.094 455 S HN -0.226 nan 8.310 nan 0.000 0.473 456 P HA -0.052 nan 4.420 nan 0.000 0.220 456 P C 0.893 178.238 177.300 0.075 0.000 1.148 456 P CA 1.020 64.171 63.100 0.086 0.000 0.803 456 P CB 0.180 31.936 31.700 0.094 0.000 0.782 457 Q N -0.738 119.103 119.800 0.067 0.000 2.124 457 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 457 Q C 2.093 178.148 176.000 0.092 0.000 0.977 457 Q CA 1.168 57.011 55.803 0.067 0.000 0.850 457 Q CB -1.303 27.468 28.738 0.056 0.000 0.901 457 Q HN 0.072 nan 8.270 nan 0.000 0.429 458 V N 1.432 121.400 119.914 0.089 0.000 2.231 458 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 458 V C 2.102 178.285 176.094 0.147 0.000 1.058 458 V CA 2.338 64.697 62.300 0.099 0.000 1.022 458 V CB -0.978 30.865 31.823 0.033 0.000 0.640 458 V HN 0.504 nan 8.190 nan 0.000 0.445 459 L N -1.668 119.609 121.223 0.091 0.000 2.270 459 L HA 0.075 4.414 4.340 -0.000 0.000 0.210 459 L C 2.342 179.298 176.870 0.143 0.000 1.104 459 L CA 1.461 56.360 54.840 0.099 0.000 0.804 459 L CB -0.767 41.323 42.059 0.052 0.000 0.937 459 L HN 0.242 nan 8.230 nan 0.000 0.450 460 E N 1.502 121.770 120.200 0.113 0.000 2.038 460 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 460 E C 2.125 178.779 176.600 0.089 0.000 1.000 460 E CA 1.888 58.340 56.400 0.088 0.000 0.803 460 E CB -0.135 29.603 29.700 0.063 0.000 0.750 460 E HN 0.562 nan 8.360 nan 0.000 0.448 461 E N -1.056 119.206 120.200 0.104 0.000 2.265 461 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 461 E C 1.270 177.847 176.600 -0.038 0.000 0.996 461 E CA 0.931 57.356 56.400 0.042 0.000 0.832 461 E CB -0.145 29.581 29.700 0.043 0.000 0.756 461 E HN 0.470 nan 8.360 nan 0.000 0.491 462 H N -1.410 117.677 119.070 0.028 0.000 2.539 462 H HA 0.148 4.704 4.556 -0.000 0.000 0.269 462 H C 1.258 176.605 175.328 0.032 0.000 0.980 462 H CA 0.650 56.715 56.048 0.029 0.000 1.152 462 H CB 0.836 30.615 29.762 0.029 0.000 1.407 462 H HN 0.308 nan 8.280 nan 0.000 0.564 463 G N 0.502 109.364 108.800 0.102 0.000 2.234 463 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.235 463 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.235 463 G C 0.244 175.199 174.900 0.092 0.000 0.997 463 G CA 0.014 45.160 45.100 0.078 0.000 0.623 463 G HN 0.250 nan 8.290 nan 0.000 0.514 464 I N 3.414 124.052 120.570 0.112 0.000 2.471 464 I HA 0.293 4.463 4.170 -0.000 0.000 0.294 464 I C 0.815 176.996 176.117 0.106 0.000 1.123 464 I CA 0.180 61.543 61.300 0.106 0.000 1.336 464 I CB 0.908 38.968 38.000 0.099 0.000 1.430 464 I HN 0.126 nan 8.210 nan 0.000 0.533 465 S N 5.484 121.257 115.700 0.121 0.000 2.498 465 S HA 0.168 4.638 4.470 -0.000 0.000 0.281 465 S C 0.182 174.875 174.600 0.155 0.000 1.265 465 S CA -0.707 57.567 58.200 0.124 0.000 1.071 465 S CB 0.558 63.863 63.200 0.175 0.000 0.894 465 S HN 0.338 nan 8.310 nan 0.000 0.491 466 V N 5.061 125.030 119.914 0.092 0.000 2.353 466 V HA 0.123 4.243 4.120 -0.000 0.000 0.264 466 V C 0.286 176.426 176.094 0.077 0.000 1.049 466 V CA -0.246 62.118 62.300 0.107 0.000 0.896 466 V CB -0.206 31.668 31.823 0.084 0.000 1.025 466 V HN 0.934 nan 8.190 nan 0.000 0.475 467 Y N 3.327 123.652 120.300 0.040 0.000 2.395 467 Y HA 0.355 4.905 4.550 -0.000 0.000 0.293 467 Y C 1.219 177.135 175.900 0.027 0.000 1.123 467 Y CA 1.070 59.193 58.100 0.037 0.000 1.227 467 Y CB 0.519 38.999 38.460 0.033 0.000 1.012 467 Y HN 0.708 nan 8.280 nan 0.000 0.552 468 A N -1.394 121.506 122.820 0.133 0.000 2.608 468 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 468 A C -0.979 176.605 177.584 0.000 0.000 1.066 468 A CA -0.672 51.392 52.037 0.045 0.000 0.676 468 A CB 0.817 19.848 19.000 0.052 0.000 1.277 468 A HN -0.143 nan 8.150 nan 0.000 0.413 469 S N 1.149 116.783 115.700 -0.109 0.000 2.542 469 S HA 0.433 4.903 4.470 -0.000 0.000 0.245 469 S C -0.632 173.840 174.600 -0.212 0.000 1.325 469 S CA -0.162 57.938 58.200 -0.166 0.000 1.176 469 S CB 0.003 63.057 63.200 -0.244 0.000 1.045 469 S HN 0.499 nan 8.310 nan 0.000 0.481 470 I N 4.508 125.023 120.570 -0.091 0.000 2.396 470 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 470 I C -2.175 173.904 176.117 -0.063 0.000 1.056 470 I CA -2.009 59.265 61.300 -0.042 0.000 1.365 470 I CB 0.640 38.689 38.000 0.083 0.000 1.407 470 I HN 0.269 nan 8.210 nan 0.000 0.509 471 P HA 0.094 nan 4.420 nan 0.000 0.273 471 P C -0.574 176.726 177.300 -0.000 0.000 1.250 471 P CA -0.569 62.491 63.100 -0.068 0.000 0.793 471 P CB 0.640 32.306 31.700 -0.057 0.000 1.011 472 L N 0.840 122.075 121.223 0.020 0.000 2.315 472 L HA 0.219 4.558 4.340 -0.000 0.000 0.283 472 L C 0.370 177.273 176.870 0.054 0.000 1.089 472 L CA -0.090 54.771 54.840 0.035 0.000 0.833 472 L CB 0.218 42.333 42.059 0.092 0.000 1.170 472 L HN 0.282 nan 8.230 nan 0.000 0.442 473 S N 3.954 119.693 115.700 0.065 0.000 2.416 473 S HA 0.124 4.594 4.470 -0.000 0.000 0.287 473 S C 0.998 175.681 174.600 0.139 0.000 1.139 473 S CA -0.590 57.696 58.200 0.144 0.000 1.058 473 S CB 0.617 63.967 63.200 0.251 0.000 0.967 473 S HN 0.755 nan 8.310 nan 0.000 0.495 474 E N 3.504 123.787 120.200 0.138 0.000 2.268 474 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 474 E C 1.107 177.791 176.600 0.141 0.000 0.995 474 E CA 0.627 57.092 56.400 0.107 0.000 0.836 474 E CB -0.069 29.683 29.700 0.085 0.000 0.763 474 E HN 0.969 nan 8.360 nan 0.000 0.491 475 W N 2.010 123.334 121.300 0.039 0.000 2.354 475 W HA -0.237 4.423 4.660 -0.000 0.000 0.315 475 W C 2.533 179.085 176.519 0.055 0.000 1.206 475 W CA 2.024 59.398 57.345 0.047 0.000 1.290 475 W CB -0.173 29.322 29.460 0.059 0.000 1.152 475 W HN 0.037 nan 8.180 nan 0.000 0.489 476 Q N 0.991 121.000 119.800 0.349 0.000 2.050 476 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 476 Q C 2.260 178.270 176.000 0.017 0.000 0.980 476 Q CA 2.391 58.322 55.803 0.214 0.000 0.840 476 Q CB -0.600 28.339 28.738 0.336 0.000 0.898 476 Q HN 0.264 nan 8.270 nan 0.000 0.424 477 K N -0.822 119.586 120.400 0.013 0.000 2.074 477 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 477 K C 1.847 178.408 176.600 -0.066 0.000 1.048 477 K CA 1.360 57.630 56.287 -0.029 0.000 0.926 477 K CB -0.299 32.191 32.500 -0.017 0.000 0.713 477 K HN 0.298 nan 8.250 nan 0.000 0.444 478 A N 1.141 123.901 122.820 -0.100 0.000 1.873 478 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 478 A C 1.997 179.460 177.584 -0.202 0.000 1.186 478 A CA 1.119 53.068 52.037 -0.147 0.000 0.616 478 A CB -0.371 18.522 19.000 -0.178 0.000 0.823 478 A HN 0.259 nan 8.150 nan 0.000 0.442 479 R N -0.479 119.839 120.500 -0.303 0.000 2.285 479 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 479 R C 0.679 176.890 176.300 -0.148 0.000 1.068 479 R CA 1.227 57.141 56.100 -0.311 0.000 1.004 479 R CB -0.125 29.853 30.300 -0.537 0.000 0.873 479 R HN 0.525 nan 8.270 nan 0.000 0.467 480 D N -0.836 119.506 120.400 -0.096 0.000 2.338 480 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 480 D C 1.371 177.638 176.300 -0.056 0.000 0.967 480 D CA 0.779 54.749 54.000 -0.050 0.000 0.896 480 D CB -0.122 40.662 40.800 -0.026 0.000 1.028 480 D HN -0.136 nan 8.370 nan 0.000 0.493 481 S N 0.277 115.939 115.700 -0.064 0.000 2.584 481 S HA 0.001 4.471 4.470 -0.000 0.000 0.240 481 S C 0.785 175.350 174.600 -0.058 0.000 0.975 481 S CA -0.032 58.134 58.200 -0.057 0.000 0.949 481 S CB 0.014 63.179 63.200 -0.057 0.000 0.761 481 S HN 0.015 nan 8.310 nan 0.000 0.536 494 S N 1.072 116.881 115.700 0.182 0.000 2.968 494 S HA -0.142 4.328 4.470 -0.000 0.000 0.857 494 S C -1.098 173.580 174.600 0.130 0.000 0.949 494 S CA 0.827 59.102 58.200 0.125 0.000 1.383 494 S CB -0.461 62.779 63.200 0.065 0.000 0.988 494 S HN 0.678 nan 8.310 nan 0.000 0.236 495 Q N 1.069 120.942 119.800 0.121 0.000 3.119 495 Q HA -0.216 4.124 4.340 -0.000 0.000 0.043 495 Q C -0.508 175.611 176.000 0.198 0.000 1.647 495 Q CA 0.702 56.589 55.803 0.141 0.000 0.297 495 Q CB -0.250 28.574 28.738 0.143 0.000 0.586 495 Q HN 0.748 nan 8.270 nan 0.000 0.322 496 L N 4.799 126.111 121.223 0.149 0.000 2.593 496 L HA -0.201 4.139 4.340 -0.000 0.000 0.287 496 L C 1.802 178.772 176.870 0.167 0.000 1.243 496 L CA 0.194 55.109 54.840 0.126 0.000 0.890 496 L CB 0.060 42.165 42.059 0.077 0.000 1.134 496 L HN 0.775 nan 8.230 nan 0.000 0.502 497 L N 4.352 125.659 121.223 0.140 0.000 2.109 497 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 497 L C 2.396 179.195 176.870 -0.118 0.000 1.086 497 L CA 2.071 56.966 54.840 0.092 0.000 0.760 497 L CB -0.440 41.731 42.059 0.188 0.000 0.910 497 L HN 0.759 nan 8.230 nan 0.000 0.437 498 A N -1.349 121.415 122.820 -0.094 0.000 2.076 498 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 498 A C 2.084 179.617 177.584 -0.085 0.000 1.160 498 A CA 2.010 53.986 52.037 -0.101 0.000 0.653 498 A CB -0.668 18.280 19.000 -0.086 0.000 0.801 498 A HN 0.347 nan 8.150 nan 0.000 0.455 499 V N -1.440 118.441 119.914 -0.056 0.000 2.627 499 V HA 0.070 4.190 4.120 -0.000 0.000 0.239 499 V C 2.753 178.803 176.094 -0.073 0.000 1.077 499 V CA 1.191 63.473 62.300 -0.030 0.000 1.103 499 V CB -1.198 30.644 31.823 0.031 0.000 0.802 499 V HN 0.493 nan 8.190 nan 0.000 0.482 500 G N 0.425 109.182 108.800 -0.073 0.000 2.446 500 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 500 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 500 G C 0.788 175.317 174.900 -0.620 0.000 1.168 500 G CA 1.261 46.289 45.100 -0.120 0.000 0.771 500 G HN 0.516 nan 8.290 nan 0.000 0.551 501 N N -0.399 117.722 118.700 -0.965 0.000 2.707 501 N HA 0.342 5.082 4.740 -0.000 0.000 0.249 501 N C -2.261 172.970 175.510 -0.464 0.000 1.299 501 N CA -1.736 50.773 53.050 -0.902 0.000 0.769 501 N CB 1.775 39.255 38.487 -1.678 0.000 1.236 501 N HN -0.140 nan 8.380 nan 0.000 0.524 502 P HA -0.016 nan 4.420 nan 0.000 0.229 502 P C 1.019 178.246 177.300 -0.121 0.000 1.160 502 P CA 0.970 63.971 63.100 -0.165 0.000 0.777 502 P CB 0.152 31.784 31.700 -0.112 0.000 0.814 503 T N -4.984 109.494 114.554 -0.125 0.000 3.055 503 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 503 T C 0.864 175.532 174.700 -0.054 0.000 1.111 503 T CA -0.048 62.010 62.100 -0.069 0.000 1.118 503 T CB -0.872 67.963 68.868 -0.054 0.000 0.909 503 T HN 0.025 nan 8.240 nan 0.000 0.501 504 D N 1.026 121.370 120.400 -0.093 0.000 2.571 504 D HA -0.030 4.609 4.640 -0.000 0.000 0.231 504 D C 1.065 177.365 176.300 -0.000 0.000 1.133 504 D CA 0.007 53.981 54.000 -0.044 0.000 0.862 504 D CB 0.739 41.504 40.800 -0.059 0.000 1.179 504 D HN 0.125 nan 8.370 nan 0.000 0.474 505 L N 4.136 125.374 121.223 0.026 0.000 2.187 505 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 505 L C 2.546 179.426 176.870 0.018 0.000 1.100 505 L CA 1.756 56.611 54.840 0.025 0.000 0.765 505 L CB -0.423 41.652 42.059 0.027 0.000 0.904 505 L HN 0.552 nan 8.230 nan 0.000 0.437 506 A N -0.266 122.587 122.820 0.055 0.000 1.898 506 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 506 A C 2.176 179.792 177.584 0.053 0.000 1.181 506 A CA 1.387 53.484 52.037 0.100 0.000 0.620 506 A CB -0.480 18.667 19.000 0.245 0.000 0.819 506 A HN 0.265 nan 8.150 nan 0.000 0.442 507 I N 0.114 120.693 120.570 0.014 0.000 2.315 507 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 507 I C 2.250 178.348 176.117 -0.032 0.000 1.117 507 I CA 1.072 62.350 61.300 -0.037 0.000 1.404 507 I CB -1.449 36.511 38.000 -0.067 0.000 1.071 507 I HN 0.321 nan 8.210 nan 0.000 0.419 508 E N 1.026 121.215 120.200 -0.018 0.000 2.153 508 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 508 E C 2.301 178.887 176.600 -0.023 0.000 0.988 508 E CA 1.336 57.728 56.400 -0.013 0.000 0.811 508 E CB -0.057 29.647 29.700 0.007 0.000 0.746 508 E HN 0.454 nan 8.360 nan 0.000 0.466 509 A N 0.689 123.489 122.820 -0.033 0.000 1.929 509 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 509 A C 2.273 179.837 177.584 -0.033 0.000 1.176 509 A CA 0.708 52.711 52.037 -0.057 0.000 0.628 509 A CB -0.449 18.503 19.000 -0.081 0.000 0.816 509 A HN 0.155 nan 8.150 nan 0.000 0.444 510 I N -0.676 119.879 120.570 -0.025 0.000 2.315 510 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 510 I C 2.666 178.763 176.117 -0.032 0.000 1.117 510 I CA 1.086 62.367 61.300 -0.033 0.000 1.404 510 I CB -0.124 37.836 38.000 -0.067 0.000 1.071 510 I HN 0.250 nan 8.210 nan 0.000 0.419 511 R N -0.297 120.183 120.500 -0.033 0.000 2.096 511 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 511 R C 2.381 178.673 176.300 -0.013 0.000 1.127 511 R CA 1.622 57.705 56.100 -0.028 0.000 0.968 511 R CB -0.312 29.971 30.300 -0.029 0.000 0.861 511 R HN 0.298 nan 8.270 nan 0.000 0.440 512 S N 1.161 116.856 115.700 -0.009 0.000 2.383 512 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 512 S C 1.764 176.383 174.600 0.031 0.000 1.026 512 S CA 0.826 59.028 58.200 0.004 0.000 0.981 512 S CB -0.189 63.007 63.200 -0.007 0.000 0.818 512 S HN 0.169 nan 8.310 nan 0.000 0.472 513 L N 2.426 123.669 121.223 0.034 0.000 2.046 513 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 513 L C 2.335 179.250 176.870 0.075 0.000 1.077 513 L CA 1.696 56.579 54.840 0.071 0.000 0.747 513 L CB -0.591 41.495 42.059 0.046 0.000 0.896 513 L HN 0.157 nan 8.230 nan 0.000 0.432 514 R N -1.201 119.320 120.500 0.035 0.000 2.091 514 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 514 R C 1.932 178.279 176.300 0.078 0.000 1.136 514 R CA 2.067 58.186 56.100 0.033 0.000 0.959 514 R CB -0.449 29.847 30.300 -0.007 0.000 0.856 514 R HN 0.450 nan 8.270 nan 0.000 0.437 515 T N 0.243 114.836 114.554 0.065 0.000 2.708 515 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 515 T C 1.872 176.664 174.700 0.153 0.000 1.037 515 T CA 1.754 63.900 62.100 0.077 0.000 1.146 515 T CB -0.254 68.629 68.868 0.025 0.000 0.865 515 T HN 0.510 nan 8.240 nan 0.000 0.435 516 S N 1.109 116.908 115.700 0.164 0.000 2.453 516 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 516 S C 1.966 176.786 174.600 0.366 0.000 1.005 516 S CA 0.291 58.646 58.200 0.259 0.000 0.949 516 S CB -0.553 62.797 63.200 0.250 0.000 0.774 516 S HN 0.195 nan 8.310 nan 0.000 0.510 517 L N 2.035 123.402 121.223 0.241 0.000 2.005 517 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 517 L C 2.740 179.692 176.870 0.137 0.000 1.072 517 L CA 2.061 56.983 54.840 0.138 0.000 0.744 517 L CB -0.918 41.186 42.059 0.075 0.000 0.895 517 L HN 0.471 nan 8.230 nan 0.000 0.433 518 H N -1.291 117.832 119.070 0.088 0.000 2.321 518 H HA -0.314 4.242 4.556 -0.000 0.000 0.295 518 H C 2.199 177.592 175.328 0.110 0.000 1.102 518 H CA 2.652 58.745 56.048 0.075 0.000 1.266 518 H CB -0.286 29.520 29.762 0.072 0.000 1.363 518 H HN 0.406 nan 8.280 nan 0.000 0.492 519 F N 1.057 121.039 119.950 0.054 0.000 2.060 519 F HA -0.083 4.444 4.527 -0.000 0.000 0.295 519 F C 2.775 178.571 175.800 -0.007 0.000 1.120 519 F CA 1.879 59.894 58.000 0.025 0.000 1.205 519 F CB -0.870 38.189 39.000 0.098 0.000 0.986 519 F HN 0.200 nan 8.300 nan 0.000 0.470 520 A N 0.369 123.196 122.820 0.012 0.000 1.972 520 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 520 A C 2.301 179.777 177.584 -0.180 0.000 1.169 520 A CA 1.947 53.926 52.037 -0.097 0.000 0.635 520 A CB -0.799 18.237 19.000 0.059 0.000 0.810 520 A HN 0.567 nan 8.150 nan 0.000 0.446 521 M N -1.963 117.543 119.600 -0.156 0.000 2.388 521 M HA 0.063 4.542 4.480 -0.000 0.000 0.265 521 M C 2.343 178.529 176.300 -0.191 0.000 1.088 521 M CA 1.015 56.221 55.300 -0.157 0.000 1.134 521 M CB -0.181 32.346 32.600 -0.122 0.000 1.384 521 M HN 0.536 nan 8.290 nan 0.000 0.447 522 M N 0.146 119.590 119.600 -0.259 0.000 2.159 522 M HA -0.248 4.232 4.480 -0.000 0.000 0.263 522 M C 2.033 178.200 176.300 -0.223 0.000 1.063 522 M CA 1.800 56.948 55.300 -0.253 0.000 1.110 522 M CB -0.003 32.416 32.600 -0.302 0.000 1.374 522 M HN 0.258 nan 8.290 nan 0.000 0.411 523 Q N -0.573 119.055 119.800 -0.287 0.000 2.046 523 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 523 Q C 2.106 178.008 176.000 -0.164 0.000 0.975 523 Q CA 1.568 57.219 55.803 -0.254 0.000 0.836 523 Q CB -0.277 28.251 28.738 -0.350 0.000 0.896 523 Q HN 0.640 nan 8.270 nan 0.000 0.428 524 A N 0.769 123.497 122.820 -0.153 0.000 1.972 524 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 524 A C 0.516 178.046 177.584 -0.089 0.000 1.169 524 A CA 0.901 52.872 52.037 -0.110 0.000 0.635 524 A CB -0.248 18.686 19.000 -0.108 0.000 0.810 524 A HN 0.471 nan 8.150 nan 0.000 0.446 525 Q N -1.149 118.595 119.800 -0.094 0.000 2.451 525 Q HA -0.169 4.171 4.340 -0.000 0.000 0.334 525 Q C -0.681 175.283 176.000 -0.058 0.000 1.462 525 Q CA 0.657 56.416 55.803 -0.073 0.000 0.876 525 Q CB -1.677 27.024 28.738 -0.062 0.000 1.125 525 Q HN 0.708 nan 8.270 nan 0.000 0.358 526 N N 0.377 119.040 118.700 -0.062 0.000 4.451 526 N HA 0.042 4.782 4.740 -0.000 0.000 0.195 526 N C -0.926 174.550 175.510 -0.057 0.000 1.087 526 N CA -0.248 52.772 53.050 -0.049 0.000 1.025 526 N CB 0.510 38.973 38.487 -0.040 0.000 1.603 526 N HN 0.244 nan 8.380 nan 0.000 0.631 527 N N 0.637 119.308 118.700 -0.047 0.000 2.230 527 N HA 0.081 4.821 4.740 -0.000 0.000 0.202 527 N C -0.588 174.896 175.510 -0.042 0.000 1.119 527 N CA 0.111 53.132 53.050 -0.047 0.000 0.851 527 N CB 0.328 38.791 38.487 -0.039 0.000 0.990 527 N HN 0.166 nan 8.380 nan 0.000 0.497 528 V N 1.587 121.480 119.914 -0.036 0.000 2.432 528 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 528 V C -0.210 175.863 176.094 -0.034 0.000 1.043 528 V CA -0.876 61.408 62.300 -0.027 0.000 0.925 528 V CB 1.220 33.040 31.823 -0.005 0.000 0.985 528 V HN 0.237 nan 8.190 nan 0.000 0.466 529 L N 5.813 127.014 121.223 -0.036 0.000 2.406 529 L HA 0.657 4.997 4.340 -0.000 0.000 0.272 529 L C -0.563 176.288 176.870 -0.032 0.000 0.980 529 L CA -0.313 54.497 54.840 -0.051 0.000 0.831 529 L CB 1.617 43.635 42.059 -0.069 0.000 1.253 529 L HN 0.775 nan 8.230 nan 0.000 0.406 530 M N 5.007 124.586 119.600 -0.035 0.000 2.264 530 M HA 0.482 4.962 4.480 -0.000 0.000 0.352 530 M C -1.169 175.110 176.300 -0.035 0.000 1.173 530 M CA -0.527 54.767 55.300 -0.010 0.000 1.075 530 M CB 1.579 34.183 32.600 0.007 0.000 1.621 530 M HN 0.786 nan 8.290 nan 0.000 0.457 531 M N 4.129 123.728 119.600 -0.002 0.000 2.114 531 M HA 0.367 4.847 4.480 -0.000 0.000 0.332 531 M C -0.798 175.526 176.300 0.039 0.000 1.014 531 M CA 0.134 55.435 55.300 0.002 0.000 0.956 531 M CB 1.682 34.286 32.600 0.008 0.000 1.551 531 M HN 0.722 nan 8.290 nan 0.000 0.427 532 T N 2.546 117.127 114.554 0.046 0.000 2.916 532 T HA 0.926 5.275 4.350 -0.000 0.000 0.292 532 T C -0.330 174.437 174.700 0.111 0.000 1.055 532 T CA -0.501 61.665 62.100 0.111 0.000 1.009 532 T CB 1.310 70.304 68.868 0.208 0.000 1.118 532 T HN 0.772 nan 8.240 nan 0.000 0.497 533 G N 0.651 109.526 108.800 0.126 0.000 2.735 533 G HA2 0.551 4.511 3.960 -0.000 0.000 0.301 533 G HA3 0.551 4.511 3.960 -0.000 0.000 0.301 533 G C 0.597 175.568 174.900 0.119 0.000 1.279 533 G CA -0.428 44.738 45.100 0.110 0.000 1.019 533 G HN 0.629 nan 8.290 nan 0.000 0.497 534 V N 0.000 119.970 119.914 0.092 0.000 2.341 534 V HA 0.145 4.264 4.120 -0.000 0.000 0.240 534 V C 1.507 177.632 176.094 0.050 0.000 1.035 534 V CA 1.799 64.143 62.300 0.074 0.000 1.033 534 V CB -0.031 31.829 31.823 0.061 0.000 0.678 534 V HN 0.859 nan 8.190 nan 0.000 0.464 535 S N -0.683 115.046 115.700 0.048 0.000 2.667 535 S HA 0.668 5.137 4.470 -0.000 0.000 0.292 535 S C -3.169 171.458 174.600 0.045 0.000 1.126 535 S CA -1.616 56.606 58.200 0.037 0.000 0.881 535 S CB 2.013 65.230 63.200 0.027 0.000 1.132 535 S HN 0.092 nan 8.310 nan 0.000 0.492 536 P HA 0.350 nan 4.420 nan 0.000 0.272 536 P C -0.437 176.892 177.300 0.047 0.000 1.230 536 P CA 0.099 63.227 63.100 0.048 0.000 0.788 536 P CB 0.349 32.072 31.700 0.038 0.000 0.949 537 S N -0.006 115.730 115.700 0.060 0.000 3.608 537 S HA -0.165 4.305 4.470 -0.000 0.000 0.382 537 S C 0.813 175.442 174.600 0.048 0.000 0.945 537 S CA 0.887 59.120 58.200 0.055 0.000 1.256 537 S CB -2.069 61.151 63.200 0.034 0.000 0.913 537 S HN 0.670 nan 8.310 nan 0.000 0.518 538 I N -3.195 117.411 120.570 0.061 0.000 4.288 538 I HA 0.555 4.725 4.170 -0.000 0.000 0.331 538 I C 1.289 177.442 176.117 0.060 0.000 1.322 538 I CA 0.323 61.657 61.300 0.057 0.000 1.149 538 I CB 0.541 38.579 38.000 0.063 0.000 1.112 538 I HN 0.561 nan 8.210 nan 0.000 0.403 539 G N 3.018 111.870 108.800 0.088 0.000 2.138 539 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.193 539 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.193 539 G C 0.801 175.830 174.900 0.214 0.000 0.998 539 G CA 0.346 45.529 45.100 0.138 0.000 0.668 539 G HN 0.509 nan 8.290 nan 0.000 0.516 540 M N -1.072 118.619 119.600 0.151 0.000 2.213 540 M HA 0.019 4.498 4.480 -0.000 0.000 0.263 540 M C 1.930 178.299 176.300 0.114 0.000 1.062 540 M CA 2.361 57.737 55.300 0.127 0.000 1.105 540 M CB -1.104 31.555 32.600 0.098 0.000 1.385 540 M HN 0.015 nan 8.290 nan 0.000 0.417 541 T N 1.029 115.653 114.554 0.117 0.000 2.812 541 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 541 T C 1.352 176.099 174.700 0.080 0.000 1.042 541 T CA 1.544 63.674 62.100 0.050 0.000 1.140 541 T CB -0.523 68.326 68.868 -0.032 0.000 0.870 541 T HN 0.513 nan 8.240 nan 0.000 0.445 542 F N 2.281 122.244 119.950 0.021 0.000 2.069 542 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 542 F C 2.184 178.002 175.800 0.031 0.000 1.113 542 F CA 1.181 59.205 58.000 0.040 0.000 1.214 542 F CB -0.649 38.391 39.000 0.068 0.000 0.978 542 F HN -0.098 nan 8.300 nan 0.000 0.474 543 V N -0.337 119.659 119.914 0.137 0.000 2.295 543 V HA -0.343 3.776 4.120 -0.000 0.000 0.246 543 V C 2.785 178.834 176.094 -0.075 0.000 1.049 543 V CA 1.798 64.101 62.300 0.006 0.000 1.024 543 V CB -1.236 30.665 31.823 0.130 0.000 0.648 543 V HN 0.731 nan 8.190 nan 0.000 0.447 544 C N 0.182 119.468 119.300 -0.024 0.000 2.413 544 C HA -0.166 4.294 4.460 -0.000 0.000 0.278 544 C C 3.133 178.083 174.990 -0.066 0.000 1.224 544 C CA 1.169 60.164 59.018 -0.037 0.000 1.732 544 C CB -1.208 26.531 27.740 -0.002 0.000 2.050 544 C HN 0.612 nan 8.230 nan 0.000 0.463 545 A N 0.266 123.058 122.820 -0.046 0.000 1.877 545 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 545 A C 1.845 179.388 177.584 -0.069 0.000 1.186 545 A CA 2.313 54.361 52.037 0.017 0.000 0.620 545 A CB -1.022 17.992 19.000 0.024 0.000 0.822 545 A HN 0.797 nan 8.150 nan 0.000 0.443 546 N N -0.641 117.946 118.700 -0.189 0.000 2.223 546 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 546 N C 1.558 176.942 175.510 -0.210 0.000 1.016 546 N CA 1.224 54.130 53.050 -0.240 0.000 0.863 546 N CB -0.209 38.012 38.487 -0.443 0.000 0.983 546 N HN 0.423 nan 8.380 nan 0.000 0.429 547 L N 0.850 121.957 121.223 -0.194 0.000 2.027 547 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 547 L C 2.065 178.796 176.870 -0.232 0.000 1.074 547 L CA 1.454 56.194 54.840 -0.167 0.000 0.745 547 L CB -0.931 41.057 42.059 -0.118 0.000 0.898 547 L HN 0.124 nan 8.230 nan 0.000 0.433 548 A N -0.269 122.353 122.820 -0.330 0.000 1.883 548 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 548 A C 2.475 179.598 177.584 -0.769 0.000 1.186 548 A CA 2.144 53.828 52.037 -0.588 0.000 0.624 548 A CB -1.324 17.196 19.000 -0.799 0.000 0.822 548 A HN 0.610 nan 8.150 nan 0.000 0.444 549 A N -0.817 121.618 122.820 -0.642 0.000 1.873 549 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 549 A C 2.277 179.741 177.584 -0.199 0.000 1.193 549 A CA 1.998 53.843 52.037 -0.321 0.000 0.629 549 A CB -1.107 17.854 19.000 -0.066 0.000 0.826 549 A HN 0.487 nan 8.150 nan 0.000 0.447 550 V N -0.037 119.771 119.914 -0.177 0.000 2.515 550 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 550 V C 2.353 178.378 176.094 -0.115 0.000 1.058 550 V CA 1.910 64.138 62.300 -0.121 0.000 1.064 550 V CB -0.479 31.280 31.823 -0.106 0.000 0.675 550 V HN 0.575 nan 8.190 nan 0.000 0.461 551 I N 0.311 120.789 120.570 -0.153 0.000 2.353 551 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 551 I C 2.663 178.717 176.117 -0.104 0.000 1.119 551 I CA 1.533 62.762 61.300 -0.118 0.000 1.417 551 I CB -0.472 37.450 38.000 -0.129 0.000 1.078 551 I HN 0.463 nan 8.210 nan 0.000 0.421 552 S N 0.746 116.358 115.700 -0.147 0.000 2.382 552 S HA -0.267 4.203 4.470 -0.000 0.000 0.228 552 S C 1.883 176.464 174.600 -0.031 0.000 1.027 552 S CA 1.160 59.315 58.200 -0.075 0.000 0.991 552 S CB -0.543 62.619 63.200 -0.063 0.000 0.823 552 S HN 0.514 nan 8.310 nan 0.000 0.469 553 Q N 0.172 119.946 119.800 -0.044 0.000 2.500 553 Q HA 0.052 4.392 4.340 -0.000 0.000 0.213 553 Q C 1.025 177.008 176.000 -0.029 0.000 0.974 553 Q CA 1.129 56.916 55.803 -0.028 0.000 0.918 553 Q CB -0.276 28.441 28.738 -0.035 0.000 0.980 553 Q HN 0.516 nan 8.270 nan 0.000 0.505 554 T N 0.930 115.463 114.554 -0.034 0.000 3.163 554 T HA 0.013 4.363 4.350 -0.000 0.000 0.252 554 T C 0.079 174.766 174.700 -0.021 0.000 1.056 554 T CA -0.163 61.917 62.100 -0.033 0.000 0.947 554 T CB -0.130 68.714 68.868 -0.041 0.000 1.016 554 T HN 0.346 nan 8.240 nan 0.000 0.554 555 N N 2.320 121.013 118.700 -0.013 0.000 2.648 555 N HA -0.152 4.588 4.740 -0.000 0.000 0.265 555 N C -1.068 174.442 175.510 0.000 0.000 1.100 555 N CA 0.877 53.925 53.050 -0.004 0.000 0.715 555 N CB -0.458 38.026 38.487 -0.006 0.000 0.881 555 N HN 0.508 nan 8.380 nan 0.000 0.548 556 K N 1.000 121.403 120.400 0.005 0.000 2.498 556 K HA 0.278 4.598 4.320 -0.000 0.000 0.254 556 K C -0.223 176.398 176.600 0.036 0.000 0.933 556 K CA -0.678 55.617 56.287 0.013 0.000 0.806 556 K CB 2.009 34.515 32.500 0.010 0.000 1.301 556 K HN 0.162 nan 8.250 nan 0.000 0.432 557 R N 2.657 123.186 120.500 0.048 0.000 2.309 557 R HA 0.192 4.532 4.340 -0.000 0.000 0.331 557 R C -0.982 175.461 176.300 0.238 0.000 1.116 557 R CA -0.157 56.011 56.100 0.112 0.000 0.970 557 R CB 0.440 30.735 30.300 -0.008 0.000 1.024 557 R HN 0.319 nan 8.270 nan 0.000 0.472 558 V N 6.389 126.434 119.914 0.218 0.000 2.513 558 V HA 0.493 4.613 4.120 -0.000 0.000 0.299 558 V C -1.167 174.946 176.094 0.033 0.000 1.035 558 V CA -0.976 61.381 62.300 0.096 0.000 0.889 558 V CB 1.814 33.595 31.823 -0.071 0.000 0.988 558 V HN 0.656 nan 8.190 nan 0.000 0.440 559 L N 6.794 127.869 121.223 -0.247 0.000 2.362 559 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 559 L C -1.278 175.511 176.870 -0.136 0.000 0.998 559 L CA -0.378 54.212 54.840 -0.416 0.000 0.820 559 L CB 1.751 43.073 42.059 -1.228 0.000 1.270 559 L HN 0.695 nan 8.230 nan 0.000 0.415 560 L N 6.384 127.632 121.223 0.043 0.000 2.287 560 L HA 0.623 4.962 4.340 -0.000 0.000 0.287 560 L C -1.078 175.817 176.870 0.043 0.000 1.022 560 L CA -0.021 54.875 54.840 0.093 0.000 0.814 560 L CB 1.057 43.288 42.059 0.286 0.000 1.217 560 L HN 0.561 nan 8.230 nan 0.000 0.420 561 I N 4.388 124.982 120.570 0.039 0.000 2.321 561 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 561 I C -0.429 175.739 176.117 0.085 0.000 0.998 561 I CA -0.532 60.808 61.300 0.066 0.000 1.227 561 I CB 1.345 39.394 38.000 0.082 0.000 1.368 561 I HN 0.532 nan 8.210 nan 0.000 0.466 562 D N 5.817 126.267 120.400 0.083 0.000 2.422 562 D HA 0.144 4.784 4.640 -0.000 0.000 0.227 562 D C 0.448 176.807 176.300 0.097 0.000 1.190 562 D CA -0.175 53.872 54.000 0.079 0.000 0.905 562 D CB 0.716 41.560 40.800 0.073 0.000 1.034 562 D HN 0.529 nan 8.370 nan 0.000 0.507 563 C N 2.459 121.819 119.300 0.100 0.000 2.576 563 C HA 0.078 4.538 4.460 -0.000 0.000 0.267 563 C C 0.845 175.866 174.990 0.052 0.000 1.364 563 C CA -0.395 58.675 59.018 0.086 0.000 1.723 563 C CB -0.979 26.817 27.740 0.095 0.000 1.778 563 C HN 0.518 nan 8.230 nan 0.000 0.572 564 D N 0.721 121.160 120.400 0.065 0.000 2.522 564 D HA 0.171 4.811 4.640 -0.000 0.000 0.218 564 D C 0.901 177.244 176.300 0.073 0.000 1.149 564 D CA 0.037 54.075 54.000 0.064 0.000 0.981 564 D CB 0.106 40.952 40.800 0.077 0.000 1.041 564 D HN 0.387 nan 8.370 nan 0.000 0.518 565 M N 1.587 121.218 119.600 0.052 0.000 2.628 565 M HA 0.065 4.545 4.480 -0.000 0.000 0.232 565 M C 1.512 177.843 176.300 0.051 0.000 1.128 565 M CA 0.364 55.695 55.300 0.052 0.000 1.040 565 M CB 0.450 33.068 32.600 0.030 0.000 1.608 565 M HN 0.128 nan 8.290 nan 0.000 0.507 566 R N 0.363 120.895 120.500 0.054 0.000 2.072 566 R HA 0.114 4.453 4.340 -0.000 0.000 0.214 566 R C 1.159 177.500 176.300 0.067 0.000 1.168 566 R CA 0.784 56.914 56.100 0.049 0.000 1.020 566 R CB 0.288 30.610 30.300 0.036 0.000 0.914 566 R HN 0.154 nan 8.270 nan 0.000 0.449 567 K N 0.266 120.719 120.400 0.088 0.000 2.501 567 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 567 K C 0.027 176.741 176.600 0.191 0.000 1.067 567 K CA -0.222 56.133 56.287 0.112 0.000 1.060 567 K CB 1.882 34.435 32.500 0.088 0.000 0.873 567 K HN 0.129 nan 8.250 nan 0.000 0.540 568 G N 1.020 109.927 108.800 0.177 0.000 2.414 568 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.236 568 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.236 568 G C 0.068 175.101 174.900 0.221 0.000 1.293 568 G CA 0.284 45.491 45.100 0.178 0.000 0.869 568 G HN 0.532 nan 8.290 nan 0.000 0.556 569 Y N -1.325 118.903 120.300 -0.120 0.000 2.863 569 Y HA 0.206 4.756 4.550 -0.000 0.000 0.254 569 Y C 1.781 177.411 175.900 -0.449 0.000 1.124 569 Y CA 0.196 58.048 58.100 -0.413 0.000 1.203 569 Y CB -0.549 37.785 38.460 -0.209 0.000 1.269 569 Y HN 0.541 nan 8.280 nan 0.000 0.586 570 T N -2.194 112.054 114.554 -0.510 0.000 2.759 570 T HA -0.320 4.030 4.350 -0.000 0.000 0.269 570 T C 1.673 176.230 174.700 -0.238 0.000 1.042 570 T CA 2.063 63.950 62.100 -0.355 0.000 1.140 570 T CB -0.971 67.793 68.868 -0.172 0.000 0.864 570 T HN 0.766 nan 8.240 nan 0.000 0.455 571 H N 1.397 120.443 119.070 -0.039 0.000 2.422 571 H HA -0.007 4.549 4.556 -0.000 0.000 0.298 571 H C 1.782 177.114 175.328 0.008 0.000 1.098 571 H CA 1.587 57.624 56.048 -0.018 0.000 1.315 571 H CB -0.440 29.325 29.762 0.005 0.000 1.382 571 H HN 0.520 nan 8.280 nan 0.000 0.523 572 E N 0.346 120.439 120.200 -0.178 0.000 2.086 572 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 572 E C 2.324 178.934 176.600 0.018 0.000 0.975 572 E CA 0.483 56.886 56.400 0.006 0.000 0.813 572 E CB 0.150 29.876 29.700 0.043 0.000 0.768 572 E HN 0.186 nan 8.360 nan 0.000 0.457 573 L N 0.741 121.942 121.223 -0.037 0.000 1.976 573 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 573 L C 1.995 178.855 176.870 -0.016 0.000 1.071 573 L CA 1.626 56.458 54.840 -0.013 0.000 0.746 573 L CB -0.222 41.785 42.059 -0.087 0.000 0.890 573 L HN 0.108 nan 8.230 nan 0.000 0.432 574 L N -0.292 120.892 121.223 -0.066 0.000 2.551 574 L HA 0.152 4.492 4.340 -0.000 0.000 0.228 574 L C 0.883 177.707 176.870 -0.077 0.000 1.153 574 L CA 0.417 55.192 54.840 -0.107 0.000 0.851 574 L CB -1.033 40.882 42.059 -0.240 0.000 0.959 574 L HN 0.550 nan 8.230 nan 0.000 0.451 575 G N 1.296 110.082 108.800 -0.022 0.000 2.462 575 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.283 575 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.283 575 G C -0.126 174.773 174.900 -0.000 0.000 1.043 575 G CA 0.233 45.334 45.100 0.003 0.000 1.300 575 G HN 0.276 nan 8.290 nan 0.000 0.518 576 T N 0.616 115.189 114.554 0.032 0.000 2.843 576 T HA 0.665 5.014 4.350 -0.000 0.000 0.302 576 T C -0.005 174.727 174.700 0.053 0.000 1.232 576 T CA -0.627 61.490 62.100 0.028 0.000 1.009 576 T CB 1.697 70.567 68.868 0.003 0.000 1.254 576 T HN 0.778 nan 8.240 nan 0.000 0.504 577 N N 0.686 119.394 118.700 0.014 0.000 2.493 577 N HA 0.195 4.935 4.740 -0.000 0.000 0.275 577 N C -0.041 175.427 175.510 -0.069 0.000 1.186 577 N CA -0.544 52.496 53.050 -0.017 0.000 0.978 577 N CB 0.637 39.114 38.487 -0.017 0.000 1.184 577 N HN 0.492 nan 8.380 nan 0.000 0.487 578 N N -0.176 118.434 118.700 -0.151 0.000 2.270 578 N HA 0.072 4.812 4.740 -0.000 0.000 0.198 578 N C -0.693 174.747 175.510 -0.117 0.000 1.117 578 N CA -0.236 52.679 53.050 -0.225 0.000 0.845 578 N CB 0.043 38.266 38.487 -0.440 0.000 0.980 578 N HN 0.365 nan 8.380 nan 0.000 0.486 579 V N 1.911 121.781 119.914 -0.074 0.000 2.599 579 V HA -0.034 4.085 4.120 -0.000 0.000 0.300 579 V C 0.875 176.945 176.094 -0.039 0.000 1.034 579 V CA -0.073 62.198 62.300 -0.048 0.000 1.115 579 V CB 0.223 32.025 31.823 -0.034 0.000 0.934 579 V HN 0.441 nan 8.190 nan 0.000 0.485 580 N N 2.499 121.178 118.700 -0.034 0.000 2.714 580 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 580 N C 0.579 176.075 175.510 -0.024 0.000 1.117 580 N CA 1.015 54.047 53.050 -0.029 0.000 0.719 580 N CB -0.848 37.621 38.487 -0.031 0.000 1.081 580 N HN 1.081 nan 8.380 nan 0.000 0.557 581 G N -0.443 108.342 108.800 -0.025 0.000 2.716 581 G HA2 0.192 4.152 3.960 -0.000 0.000 0.251 581 G HA3 0.192 4.152 3.960 -0.000 0.000 0.251 581 G C 1.425 176.330 174.900 0.009 0.000 1.224 581 G CA 0.003 45.097 45.100 -0.010 0.000 0.891 581 G HN 0.307 nan 8.290 nan 0.000 0.561 582 L N 0.730 121.975 121.223 0.036 0.000 2.123 582 L HA -0.228 4.111 4.340 -0.000 0.000 0.217 582 L C 3.003 179.904 176.870 0.051 0.000 1.081 582 L CA 2.823 57.700 54.840 0.061 0.000 0.772 582 L CB -0.542 41.578 42.059 0.101 0.000 0.890 582 L HN 0.616 nan 8.230 nan 0.000 0.437 583 S N -0.861 114.859 115.700 0.033 0.000 2.359 583 S HA -0.278 4.192 4.470 -0.000 0.000 0.222 583 S C 1.859 176.466 174.600 0.012 0.000 1.038 583 S CA 1.819 60.032 58.200 0.021 0.000 1.051 583 S CB -0.336 62.870 63.200 0.011 0.000 0.944 583 S HN 0.645 nan 8.310 nan 0.000 0.433 584 E N 1.058 121.259 120.200 0.001 0.000 2.085 584 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 584 E C 1.963 178.557 176.600 -0.010 0.000 0.994 584 E CA 1.555 57.950 56.400 -0.008 0.000 0.801 584 E CB -0.440 29.250 29.700 -0.017 0.000 0.743 584 E HN 0.681 nan 8.360 nan 0.000 0.453 585 I N -0.083 120.482 120.570 -0.009 0.000 2.226 585 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 585 I C 1.860 177.976 176.117 -0.002 0.000 1.100 585 I CA 0.717 62.005 61.300 -0.021 0.000 1.374 585 I CB -0.219 37.764 38.000 -0.029 0.000 1.057 585 I HN 0.071 nan 8.210 nan 0.000 0.413 586 L N 0.556 121.796 121.223 0.029 0.000 2.141 586 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 586 L C 2.347 179.232 176.870 0.025 0.000 1.094 586 L CA 1.604 56.473 54.840 0.048 0.000 0.763 586 L CB -0.609 41.496 42.059 0.077 0.000 0.908 586 L HN 0.332 nan 8.230 nan 0.000 0.437 587 I N -4.090 116.487 120.570 0.012 0.000 2.546 587 I HA 0.206 4.376 4.170 -0.000 0.000 0.255 587 I C 1.637 177.753 176.117 -0.001 0.000 1.163 587 I CA 1.042 62.345 61.300 0.005 0.000 1.457 587 I CB -0.374 37.627 38.000 0.002 0.000 1.092 587 I HN 0.221 nan 8.210 nan 0.000 0.434 588 G N 0.403 109.198 108.800 -0.008 0.000 2.211 588 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.201 588 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.201 588 G C 0.946 175.832 174.900 -0.024 0.000 0.997 588 G CA 0.354 45.444 45.100 -0.017 0.000 0.652 588 G HN 0.439 nan 8.290 nan 0.000 0.500 589 Q N 0.365 120.152 119.800 -0.021 0.000 2.020 589 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 589 Q C 1.614 177.594 176.000 -0.034 0.000 0.982 589 Q CA 1.636 57.425 55.803 -0.024 0.000 0.838 589 Q CB -0.276 28.451 28.738 -0.020 0.000 0.899 589 Q HN 0.650 nan 8.270 nan 0.000 0.423 590 G N 0.501 109.277 108.800 -0.041 0.000 2.389 590 G HA2 0.218 4.178 3.960 -0.000 0.000 0.317 590 G HA3 0.218 4.178 3.960 -0.000 0.000 0.317 590 G C -1.510 173.339 174.900 -0.084 0.000 1.137 590 G CA -0.531 44.534 45.100 -0.057 0.000 0.870 590 G HN 0.211 nan 8.290 nan 0.000 0.496 591 D N 1.072 121.409 120.400 -0.105 0.000 2.350 591 D HA 0.137 4.777 4.640 -0.000 0.000 0.249 591 D C 1.596 177.748 176.300 -0.247 0.000 1.119 591 D CA -0.415 53.493 54.000 -0.153 0.000 0.886 591 D CB 0.895 41.614 40.800 -0.135 0.000 1.195 591 D HN 0.173 nan 8.370 nan 0.000 0.437 592 I N 2.021 122.388 120.570 -0.338 0.000 2.208 592 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 592 I C 1.982 177.442 176.117 -1.096 0.000 1.097 592 I CA 1.238 62.190 61.300 -0.580 0.000 1.363 592 I CB -0.318 37.386 38.000 -0.494 0.000 1.051 592 I HN 0.521 nan 8.210 nan 0.000 0.413 593 T N -0.752 113.278 114.554 -0.874 0.000 2.788 593 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 593 T C 1.793 176.298 174.700 -0.325 0.000 1.044 593 T CA 1.881 63.550 62.100 -0.720 0.000 1.139 593 T CB -0.556 68.151 68.868 -0.267 0.000 0.867 593 T HN 0.372 nan 8.240 nan 0.000 0.454 594 T N 1.786 116.196 114.554 -0.240 0.000 2.896 594 T HA 0.250 4.600 4.350 -0.000 0.000 0.263 594 T C 2.495 177.159 174.700 -0.060 0.000 1.050 594 T CA 0.654 62.700 62.100 -0.091 0.000 1.140 594 T CB -0.673 68.149 68.868 -0.078 0.000 0.877 594 T HN 0.433 nan 8.240 nan 0.000 0.457 595 A N 2.465 125.197 122.820 -0.147 0.000 1.886 595 A HA -0.128 4.192 4.320 -0.000 0.000 0.240 595 A C 1.650 179.261 177.584 0.045 0.000 1.875 595 A CA 1.784 53.775 52.037 -0.077 0.000 0.760 595 A CB -1.589 17.319 19.000 -0.154 0.000 0.849 595 A HN 0.773 nan 8.150 nan 0.000 0.505 596 A N -0.297 122.627 122.820 0.173 0.000 2.565 596 A HA 0.398 4.718 4.320 -0.000 0.000 0.237 596 A C 0.320 177.987 177.584 0.139 0.000 1.053 596 A CA 0.588 52.759 52.037 0.223 0.000 0.755 596 A CB -0.087 19.177 19.000 0.439 0.000 0.980 596 A HN 0.540 nan 8.150 nan 0.000 0.506 597 K N 3.248 123.699 120.400 0.085 0.000 2.345 597 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 597 K C -2.998 173.616 176.600 0.023 0.000 0.934 597 K CA -1.831 54.483 56.287 0.044 0.000 0.801 597 K CB 1.980 34.489 32.500 0.014 0.000 1.137 597 K HN 0.377 nan 8.250 nan 0.000 0.424 598 P HA 0.030 nan 4.420 nan 0.000 0.275 598 P C -0.330 176.934 177.300 -0.059 0.000 1.227 598 P CA -0.332 62.770 63.100 0.002 0.000 0.781 598 P CB 0.814 32.530 31.700 0.027 0.000 0.906 599 T N -2.019 112.455 114.554 -0.133 0.000 2.884 599 T HA 0.227 4.577 4.350 -0.000 0.000 0.277 599 T C 1.351 175.986 174.700 -0.108 0.000 0.976 599 T CA -0.163 61.814 62.100 -0.206 0.000 0.956 599 T CB 0.183 68.739 68.868 -0.521 0.000 1.113 599 T HN 0.298 nan 8.240 nan 0.000 0.554 600 S N -0.665 114.980 115.700 -0.090 0.000 2.547 600 S HA 0.056 4.526 4.470 -0.000 0.000 0.235 600 S C 0.418 175.022 174.600 0.006 0.000 0.980 600 S CA 0.075 58.259 58.200 -0.026 0.000 0.941 600 S CB -0.956 62.237 63.200 -0.011 0.000 0.763 600 S HN 0.584 nan 8.310 nan 0.000 0.532 601 I N 1.930 122.506 120.570 0.010 0.000 2.377 601 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 601 I C 0.470 176.662 176.117 0.124 0.000 0.987 601 I CA -0.602 60.763 61.300 0.108 0.000 1.185 601 I CB 1.420 39.587 38.000 0.278 0.000 1.341 601 I HN 0.154 nan 8.210 nan 0.000 0.455 602 A N 5.985 128.868 122.820 0.105 0.000 2.483 602 A HA 0.282 4.602 4.320 -0.000 0.000 0.238 602 A C 1.071 178.736 177.584 0.135 0.000 1.070 602 A CA 0.048 52.142 52.037 0.095 0.000 0.770 602 A CB -0.090 18.948 19.000 0.063 0.000 1.008 602 A HN 0.971 nan 8.150 nan 0.000 0.497 603 K N -0.734 119.742 120.400 0.126 0.000 3.104 603 K HA -0.233 4.087 4.320 -0.000 0.000 0.285 603 K C -0.653 176.088 176.600 0.235 0.000 1.136 603 K CA 1.595 57.968 56.287 0.143 0.000 0.842 603 K CB -2.048 30.504 32.500 0.087 0.000 1.217 603 K HN 0.643 nan 8.250 nan 0.000 0.467 604 F N 2.629 122.612 119.950 0.054 0.000 2.434 604 F HA 0.468 4.995 4.527 -0.000 0.000 0.355 604 F C -0.842 174.983 175.800 0.043 0.000 1.115 604 F CA -1.919 56.103 58.000 0.036 0.000 1.010 604 F CB 1.057 40.061 39.000 0.008 0.000 1.234 604 F HN 0.010 nan 8.300 nan 0.000 0.439 605 D N 5.162 125.743 120.400 0.301 0.000 2.228 605 D HA 0.527 5.167 4.640 -0.000 0.000 0.247 605 D C -1.230 175.063 176.300 -0.012 0.000 0.995 605 D CA -0.250 53.802 54.000 0.086 0.000 0.903 605 D CB 2.879 43.797 40.800 0.196 0.000 1.205 605 D HN 0.541 nan 8.370 nan 0.000 0.459 606 L N 0.767 121.953 121.223 -0.062 0.000 2.431 606 L HA 0.526 4.865 4.340 -0.000 0.000 0.266 606 L C -1.578 175.293 176.870 0.002 0.000 0.978 606 L CA -0.476 54.334 54.840 -0.051 0.000 0.822 606 L CB 1.785 43.764 42.059 -0.134 0.000 1.310 606 L HN 0.337 nan 8.230 nan 0.000 0.409 607 I N 7.176 127.762 120.570 0.025 0.000 2.388 607 I HA 0.378 4.548 4.170 -0.000 0.000 0.281 607 I C -2.029 174.120 176.117 0.054 0.000 1.046 607 I CA -1.720 59.608 61.300 0.046 0.000 1.187 607 I CB 1.267 39.306 38.000 0.065 0.000 1.351 607 I HN 0.505 nan 8.210 nan 0.000 0.472 608 P HA 0.119 nan 4.420 nan 0.000 0.275 608 P C 0.356 177.708 177.300 0.087 0.000 1.266 608 P CA -0.376 62.783 63.100 0.098 0.000 0.793 608 P CB 0.642 32.408 31.700 0.109 0.000 1.074 609 R N -0.164 120.413 120.500 0.128 0.000 2.096 609 R HA 0.118 4.458 4.340 -0.000 0.000 0.235 609 R C 1.256 177.583 176.300 0.046 0.000 1.127 609 R CA 0.929 57.087 56.100 0.096 0.000 0.968 609 R CB -1.465 28.914 30.300 0.132 0.000 0.861 609 R HN 0.666 nan 8.270 nan 0.000 0.440 610 G N 0.234 109.032 108.800 -0.002 0.000 2.660 610 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.215 610 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.215 610 G C -1.312 173.571 174.900 -0.028 0.000 1.345 610 G CA -0.125 44.957 45.100 -0.030 0.000 0.877 610 G HN 0.463 nan 8.290 nan 0.000 0.549 611 Q N -0.556 119.229 119.800 -0.024 0.000 2.337 611 Q HA 0.382 4.722 4.340 -0.000 0.000 0.270 611 Q C 0.825 176.828 176.000 0.005 0.000 1.002 611 Q CA -0.366 55.429 55.803 -0.014 0.000 0.888 611 Q CB 0.802 29.531 28.738 -0.014 0.000 1.222 611 Q HN 0.718 nan 8.270 nan 0.000 0.400 612 V N 8.003 127.926 119.914 0.015 0.000 2.486 612 V HA -0.007 4.113 4.120 -0.000 0.000 0.290 612 V C -1.655 174.447 176.094 0.013 0.000 0.991 612 V CA -0.508 61.805 62.300 0.022 0.000 1.142 612 V CB -0.324 31.517 31.823 0.028 0.000 0.926 612 V HN 0.751 nan 8.190 nan 0.000 0.472 613 P HA 0.336 nan 4.420 nan 0.000 0.278 613 P C -2.050 175.253 177.300 0.005 0.000 1.258 613 P CA -1.829 61.275 63.100 0.006 0.000 0.811 613 P CB 0.672 32.375 31.700 0.005 0.000 1.063 614 P HA -0.016 nan 4.420 nan 0.000 0.231 614 P C -0.019 177.280 177.300 -0.001 0.000 1.168 614 P CA 1.004 64.105 63.100 0.001 0.000 0.779 614 P CB 0.113 31.813 31.700 0.000 0.000 0.844 615 N N -0.938 117.760 118.700 -0.003 0.000 2.813 615 N HA 0.194 4.934 4.740 -0.000 0.000 0.282 615 N C -2.547 172.956 175.510 -0.013 0.000 1.748 615 N CA -1.940 51.106 53.050 -0.007 0.000 0.860 615 N CB 0.889 39.373 38.487 -0.006 0.000 1.204 615 N HN -0.056 nan 8.380 nan 0.000 0.490 616 P HA -0.110 nan 4.420 nan 0.000 0.215 616 P C 1.562 178.834 177.300 -0.047 0.000 1.157 616 P CA 1.561 64.647 63.100 -0.024 0.000 0.859 616 P CB 0.190 31.882 31.700 -0.014 0.000 0.786 617 S N -0.042 115.633 115.700 -0.042 0.000 2.370 617 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 617 S C 1.839 176.408 174.600 -0.051 0.000 1.033 617 S CA 1.388 59.556 58.200 -0.053 0.000 1.011 617 S CB -1.362 61.816 63.200 -0.037 0.000 0.852 617 S HN 0.109 nan 8.310 nan 0.000 0.457 618 E N 1.574 121.755 120.200 -0.032 0.000 2.106 618 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 618 E C 2.033 178.620 176.600 -0.021 0.000 0.984 618 E CA 0.796 57.184 56.400 -0.020 0.000 0.806 618 E CB -0.452 29.241 29.700 -0.011 0.000 0.750 618 E HN 0.484 nan 8.360 nan 0.000 0.458 619 L N -0.034 121.172 121.223 -0.029 0.000 2.056 619 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 619 L C 2.129 178.970 176.870 -0.049 0.000 1.078 619 L CA 0.856 55.684 54.840 -0.021 0.000 0.749 619 L CB -0.342 41.709 42.059 -0.012 0.000 0.901 619 L HN 0.185 nan 8.230 nan 0.000 0.433 620 L N -1.193 119.940 121.223 -0.151 0.000 2.275 620 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 620 L C 2.443 179.206 176.870 -0.180 0.000 1.119 620 L CA 0.771 55.386 54.840 -0.375 0.000 0.790 620 L CB -0.284 41.485 42.059 -0.483 0.000 0.919 620 L HN 0.287 nan 8.230 nan 0.000 0.443 621 M N -0.221 119.346 119.600 -0.055 0.000 2.394 621 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 621 M C 1.443 177.784 176.300 0.069 0.000 1.073 621 M CA 0.412 55.726 55.300 0.023 0.000 1.111 621 M CB -0.067 32.539 32.600 0.010 0.000 1.401 621 M HN 0.310 nan 8.290 nan 0.000 0.448 622 S N 0.208 115.946 115.700 0.064 0.000 2.584 622 S HA -0.025 4.445 4.470 -0.000 0.000 0.270 622 S C 1.048 175.716 174.600 0.114 0.000 1.346 622 S CA 0.035 58.283 58.200 0.079 0.000 1.018 622 S CB 0.548 63.787 63.200 0.064 0.000 0.899 622 S HN 0.600 nan 8.310 nan 0.000 0.542 623 E N 1.349 121.600 120.200 0.085 0.000 2.274 623 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 623 E C 1.961 178.592 176.600 0.052 0.000 0.996 623 E CA 0.550 56.996 56.400 0.078 0.000 0.840 623 E CB -0.229 29.507 29.700 0.060 0.000 0.772 623 E HN 0.744 nan 8.360 nan 0.000 0.491 624 R N 0.116 120.648 120.500 0.052 0.000 2.120 624 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 624 R C 1.861 178.178 176.300 0.029 0.000 1.123 624 R CA 1.263 57.380 56.100 0.029 0.000 0.975 624 R CB -0.387 29.932 30.300 0.031 0.000 0.866 624 R HN 0.288 nan 8.270 nan 0.000 0.446 625 F N 0.386 120.291 119.950 -0.075 0.000 2.113 625 F HA -0.001 4.526 4.527 -0.000 0.000 0.297 625 F C 2.046 177.710 175.800 -0.227 0.000 1.103 625 F CA 1.412 59.334 58.000 -0.130 0.000 1.248 625 F CB -0.599 38.318 39.000 -0.139 0.000 0.999 625 F HN 0.084 nan 8.300 nan 0.000 0.475 626 A N -0.008 122.645 122.820 -0.278 0.000 1.940 626 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 626 A C 2.108 179.578 177.584 -0.190 0.000 1.176 626 A CA 1.943 53.772 52.037 -0.346 0.000 0.631 626 A CB -0.892 18.091 19.000 -0.029 0.000 0.814 626 A HN 0.569 nan 8.150 nan 0.000 0.446 627 E N -0.852 119.283 120.200 -0.108 0.000 2.051 627 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 627 E C 1.978 178.556 176.600 -0.037 0.000 0.991 627 E CA 1.291 57.665 56.400 -0.044 0.000 0.799 627 E CB -0.263 29.420 29.700 -0.029 0.000 0.748 627 E HN 0.544 nan 8.360 nan 0.000 0.449 628 L N 0.656 121.807 121.223 -0.121 0.000 2.017 628 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 628 L C 2.211 179.066 176.870 -0.025 0.000 1.073 628 L CA 1.440 56.240 54.840 -0.066 0.000 0.745 628 L CB -0.394 41.572 42.059 -0.156 0.000 0.894 628 L HN -0.051 nan 8.230 nan 0.000 0.432 629 V N 0.460 120.196 119.914 -0.297 0.000 2.343 629 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 629 V C 2.476 178.530 176.094 -0.067 0.000 1.051 629 V CA 1.983 64.136 62.300 -0.245 0.000 1.036 629 V CB -1.132 30.443 31.823 -0.413 0.000 0.654 629 V HN 0.646 nan 8.190 nan 0.000 0.451 630 N N -0.599 118.080 118.700 -0.035 0.000 2.069 630 N HA -0.271 4.469 4.740 -0.000 0.000 0.191 630 N C 1.589 177.142 175.510 0.072 0.000 1.031 630 N CA 2.271 55.335 53.050 0.024 0.000 0.852 630 N CB -0.431 38.077 38.487 0.035 0.000 1.018 630 N HN 0.619 nan 8.380 nan 0.000 0.423 631 W N 1.197 122.469 121.300 -0.046 0.000 2.354 631 W HA -0.049 4.611 4.660 -0.000 0.000 0.315 631 W C 2.302 178.840 176.519 0.033 0.000 1.206 631 W CA 2.484 59.823 57.345 -0.011 0.000 1.290 631 W CB -0.882 28.569 29.460 -0.015 0.000 1.152 631 W HN 0.162 nan 8.180 nan 0.000 0.489 632 A N -0.232 122.585 122.820 -0.004 0.000 1.940 632 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 632 A C 2.125 179.631 177.584 -0.129 0.000 1.176 632 A CA 2.476 54.422 52.037 -0.152 0.000 0.631 632 A CB -1.533 17.472 19.000 0.009 0.000 0.814 632 A HN 0.382 nan 8.150 nan 0.000 0.446 633 S N -0.722 114.923 115.700 -0.092 0.000 2.368 633 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 633 S C 1.215 175.757 174.600 -0.098 0.000 1.029 633 S CA 1.178 59.337 58.200 -0.067 0.000 0.988 633 S CB -0.259 62.916 63.200 -0.041 0.000 0.838 633 S HN 0.611 nan 8.310 nan 0.000 0.462 634 K N 0.596 120.907 120.400 -0.149 0.000 2.386 634 K HA 0.314 4.634 4.320 -0.000 0.000 0.249 634 K C 1.121 177.525 176.600 -0.325 0.000 1.055 634 K CA 0.094 56.270 56.287 -0.184 0.000 0.930 634 K CB 0.052 32.464 32.500 -0.146 0.000 1.230 634 K HN 0.288 nan 8.250 nan 0.000 0.507 635 N N -1.496 116.982 118.700 -0.369 0.000 2.030 635 N HA -0.310 4.430 4.740 -0.000 0.000 0.222 635 N C -0.398 174.754 175.510 -0.596 0.000 0.773 635 N CA 1.951 54.673 53.050 -0.548 0.000 3.553 635 N CB -0.801 37.127 38.487 -0.932 0.000 0.757 635 N HN 0.376 nan 8.380 nan 0.000 0.362 636 Y N 1.377 121.497 120.300 -0.299 0.000 2.420 636 Y HA 0.254 4.804 4.550 -0.000 0.000 0.334 636 Y C 1.254 177.076 175.900 -0.130 0.000 1.094 636 Y CA -0.742 57.244 58.100 -0.189 0.000 1.126 636 Y CB 1.043 39.396 38.460 -0.177 0.000 1.217 636 Y HN -0.094 nan 8.280 nan 0.000 0.462 637 D N 1.150 121.593 120.400 0.073 0.000 2.123 637 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 637 D C -0.284 176.031 176.300 0.023 0.000 0.976 637 D CA 1.560 55.574 54.000 0.024 0.000 0.831 637 D CB 0.408 41.220 40.800 0.020 0.000 0.974 637 D HN 0.267 nan 8.370 nan 0.000 0.469 638 L N 0.018 121.266 121.223 0.042 0.000 2.445 638 L HA 0.291 4.631 4.340 -0.000 0.000 0.262 638 L C -1.354 175.498 176.870 -0.031 0.000 0.974 638 L CA -0.610 54.227 54.840 -0.005 0.000 0.822 638 L CB 2.927 44.971 42.059 -0.025 0.000 1.339 638 L HN -0.354 nan 8.230 nan 0.000 0.409 639 V N 4.683 124.565 119.914 -0.052 0.000 2.409 639 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 639 V C -0.612 175.447 176.094 -0.060 0.000 1.020 639 V CA -0.531 61.721 62.300 -0.081 0.000 0.848 639 V CB 1.597 33.375 31.823 -0.075 0.000 0.990 639 V HN 0.427 nan 8.190 nan 0.000 0.430 640 L N 6.122 127.309 121.223 -0.060 0.000 2.296 640 L HA 0.596 4.936 4.340 -0.000 0.000 0.286 640 L C -0.390 176.480 176.870 0.000 0.000 1.023 640 L CA 0.100 54.918 54.840 -0.037 0.000 0.812 640 L CB 1.563 43.587 42.059 -0.058 0.000 1.223 640 L HN 0.506 nan 8.230 nan 0.000 0.421 641 I N 2.514 123.098 120.570 0.023 0.000 2.382 641 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 641 I C -0.599 175.555 176.117 0.062 0.000 1.007 641 I CA -0.658 60.681 61.300 0.065 0.000 1.142 641 I CB 1.587 39.658 38.000 0.118 0.000 1.289 641 I HN 0.479 nan 8.210 nan 0.000 0.453 642 D N 5.524 125.959 120.400 0.060 0.000 2.312 642 D HA 0.325 4.965 4.640 -0.000 0.000 0.252 642 D C -0.111 176.230 176.300 0.068 0.000 1.150 642 D CA 0.130 54.162 54.000 0.052 0.000 0.870 642 D CB 1.027 41.846 40.800 0.032 0.000 1.153 642 D HN 0.616 nan 8.370 nan 0.000 0.457 643 T N 0.951 115.549 114.554 0.073 0.000 2.926 643 T HA 0.762 5.112 4.350 -0.000 0.000 0.289 643 T C -2.694 172.052 174.700 0.077 0.000 1.054 643 T CA -2.050 60.097 62.100 0.079 0.000 1.015 643 T CB 1.676 70.603 68.868 0.098 0.000 1.167 643 T HN 0.090 nan 8.240 nan 0.000 0.526 644 P HA 0.375 nan 4.420 nan 0.000 0.276 644 P C -2.632 174.709 177.300 0.069 0.000 1.252 644 P CA -1.783 61.355 63.100 0.064 0.000 0.802 644 P CB -0.674 31.054 31.700 0.046 0.000 1.035 645 P HA 0.017 nan 4.420 nan 0.000 0.268 645 P C 0.853 178.174 177.300 0.034 0.000 1.204 645 P CA -0.004 63.134 63.100 0.063 0.000 0.768 645 P CB 0.539 32.270 31.700 0.052 0.000 0.842 646 I N 3.710 124.299 120.570 0.033 0.000 2.264 646 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 646 I C 1.817 177.880 176.117 -0.091 0.000 1.111 646 I CA 1.600 62.854 61.300 -0.077 0.000 1.382 646 I CB -0.604 37.261 38.000 -0.225 0.000 1.060 646 I HN 0.210 nan 8.210 nan 0.000 0.418 647 L N -0.069 121.129 121.223 -0.042 0.000 2.478 647 L HA 0.082 4.422 4.340 -0.000 0.000 0.223 647 L C 2.215 179.069 176.870 -0.026 0.000 1.140 647 L CA 1.461 56.279 54.840 -0.037 0.000 0.842 647 L CB -1.129 40.921 42.059 -0.015 0.000 0.953 647 L HN 0.320 nan 8.230 nan 0.000 0.452 648 A N -1.212 121.598 122.820 -0.017 0.000 1.909 648 A HA 0.355 4.675 4.320 -0.000 0.000 0.209 648 A C 0.683 178.256 177.584 -0.018 0.000 1.247 648 A CA 0.951 52.982 52.037 -0.010 0.000 0.660 648 A CB 0.056 19.059 19.000 0.005 0.000 0.910 648 A HN 0.080 nan 8.150 nan 0.000 0.465 649 V N -4.195 115.706 119.914 -0.021 0.000 3.007 649 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 649 V C 0.744 176.811 176.094 -0.046 0.000 1.120 649 V CA 0.273 62.557 62.300 -0.027 0.000 0.980 649 V CB 1.020 32.835 31.823 -0.013 0.000 1.033 649 V HN 0.232 nan 8.190 nan 0.000 0.429 650 T N 0.577 115.100 114.554 -0.052 0.000 2.962 650 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 650 T C 1.171 175.839 174.700 -0.053 0.000 1.088 650 T CA 2.218 64.278 62.100 -0.067 0.000 1.127 650 T CB -0.573 68.261 68.868 -0.057 0.000 0.883 650 T HN 0.975 nan 8.240 nan 0.000 0.493 651 D N 1.654 122.031 120.400 -0.037 0.000 2.268 651 D HA -0.219 4.421 4.640 -0.000 0.000 0.189 651 D C 2.270 178.566 176.300 -0.008 0.000 1.010 651 D CA 1.825 55.804 54.000 -0.036 0.000 0.862 651 D CB -0.842 39.942 40.800 -0.027 0.000 0.943 651 D HN 0.559 nan 8.370 nan 0.000 0.451 652 A N 0.501 123.344 122.820 0.039 0.000 1.940 652 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 652 A C 2.284 179.995 177.584 0.212 0.000 1.176 652 A CA 2.573 54.697 52.037 0.144 0.000 0.631 652 A CB -0.862 18.278 19.000 0.233 0.000 0.814 652 A HN 0.287 nan 8.150 nan 0.000 0.446 653 A N -0.515 122.358 122.820 0.090 0.000 2.015 653 A HA 0.028 4.347 4.320 -0.000 0.000 0.219 653 A C 2.039 179.669 177.584 0.078 0.000 1.163 653 A CA 1.359 53.447 52.037 0.085 0.000 0.646 653 A CB -0.514 18.431 19.000 -0.092 0.000 0.806 653 A HN 0.515 nan 8.150 nan 0.000 0.448 654 I N -0.769 119.823 120.570 0.038 0.000 2.193 654 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 654 I C 2.285 178.459 176.117 0.096 0.000 1.084 654 I CA 0.882 62.199 61.300 0.028 0.000 1.365 654 I CB -0.333 37.646 38.000 -0.036 0.000 1.064 654 I HN 0.117 nan 8.210 nan 0.000 0.410 655 V N 1.225 121.192 119.914 0.089 0.000 2.343 655 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 655 V C 2.614 178.894 176.094 0.309 0.000 1.051 655 V CA 2.123 64.569 62.300 0.243 0.000 1.036 655 V CB -1.621 30.294 31.823 0.153 0.000 0.654 655 V HN 0.601 nan 8.190 nan 0.000 0.451 656 G N 0.124 109.038 108.800 0.191 0.000 2.485 656 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 656 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 656 G C 1.667 176.592 174.900 0.042 0.000 1.115 656 G CA 0.476 45.652 45.100 0.127 0.000 0.751 656 G HN 0.354 nan 8.290 nan 0.000 0.567 657 R N 0.047 120.516 120.500 -0.052 0.000 2.120 657 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 657 R C 1.928 178.036 176.300 -0.320 0.000 1.123 657 R CA 1.359 57.313 56.100 -0.242 0.000 0.975 657 R CB -0.676 29.369 30.300 -0.425 0.000 0.866 657 R HN 0.602 nan 8.270 nan 0.000 0.446 658 H N -1.262 117.882 119.070 0.124 0.000 2.563 658 H HA 0.171 4.727 4.556 -0.000 0.000 0.264 658 H C 0.504 175.863 175.328 0.052 0.000 0.957 658 H CA -0.250 55.855 56.048 0.096 0.000 1.173 658 H CB 0.412 30.257 29.762 0.138 0.000 1.420 658 H HN -0.146 nan 8.280 nan 0.000 0.551 659 V N 0.198 120.182 119.914 0.117 0.000 2.997 659 V HA 0.359 4.479 4.120 -0.000 0.000 0.311 659 V C 1.300 177.395 176.094 0.001 0.000 1.066 659 V CA 0.301 62.635 62.300 0.055 0.000 1.039 659 V CB 1.649 33.502 31.823 0.050 0.000 1.081 659 V HN 0.496 nan 8.190 nan 0.000 0.467 660 G N 1.971 110.757 108.800 -0.023 0.000 2.673 660 G HA2 0.174 4.133 3.960 -0.000 0.000 0.208 660 G HA3 0.174 4.133 3.960 -0.000 0.000 0.208 660 G C 0.319 175.175 174.900 -0.073 0.000 1.128 660 G CA 0.514 45.587 45.100 -0.046 0.000 0.805 660 G HN 0.653 nan 8.290 nan 0.000 0.526 661 T N 0.941 115.443 114.554 -0.087 0.000 2.879 661 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 661 T C -0.996 173.619 174.700 -0.141 0.000 0.993 661 T CA -0.338 61.688 62.100 -0.123 0.000 0.975 661 T CB 2.064 70.851 68.868 -0.134 0.000 0.981 661 T HN -0.056 nan 8.240 nan 0.000 0.439 662 T N 3.889 118.332 114.554 -0.184 0.000 2.779 662 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 662 T C -0.728 173.825 174.700 -0.244 0.000 0.987 662 T CA -0.619 61.340 62.100 -0.236 0.000 0.966 662 T CB 0.830 69.490 68.868 -0.347 0.000 0.933 662 T HN 0.199 nan 8.240 nan 0.000 0.442 663 L N 3.042 124.144 121.223 -0.200 0.000 2.365 663 L HA 0.649 4.989 4.340 -0.000 0.000 0.273 663 L C -0.436 176.373 176.870 -0.101 0.000 1.000 663 L CA -0.611 54.132 54.840 -0.162 0.000 0.819 663 L CB 1.988 43.959 42.059 -0.146 0.000 1.284 663 L HN 0.654 nan 8.230 nan 0.000 0.418 664 M N 3.177 122.745 119.600 -0.053 0.000 2.243 664 M HA 0.583 5.062 4.480 -0.000 0.000 0.324 664 M C -1.312 175.017 176.300 0.048 0.000 1.031 664 M CA -0.685 54.622 55.300 0.012 0.000 0.949 664 M CB 1.617 34.240 32.600 0.039 0.000 1.615 664 M HN 0.272 nan 8.290 nan 0.000 0.430 665 V N 3.807 123.761 119.914 0.066 0.000 2.567 665 V HA 0.819 4.939 4.120 -0.000 0.000 0.289 665 V C -0.091 176.050 176.094 0.080 0.000 1.049 665 V CA -0.540 61.806 62.300 0.077 0.000 0.969 665 V CB 1.277 33.153 31.823 0.088 0.000 0.995 665 V HN 0.909 nan 8.190 nan 0.000 0.471 666 A N 4.582 127.449 122.820 0.078 0.000 2.398 666 A HA 0.693 5.013 4.320 -0.000 0.000 0.301 666 A C -0.398 177.233 177.584 0.077 0.000 1.041 666 A CA -0.800 51.279 52.037 0.070 0.000 0.711 666 A CB 1.144 20.182 19.000 0.063 0.000 1.240 666 A HN 0.807 nan 8.150 nan 0.000 0.420 667 R N 2.155 122.698 120.500 0.071 0.000 2.438 667 R HA 0.263 4.603 4.340 -0.000 0.000 0.287 667 R C 0.767 177.127 176.300 0.100 0.000 1.077 667 R CA -0.300 55.853 56.100 0.089 0.000 1.034 667 R CB 0.200 30.545 30.300 0.074 0.000 0.993 667 R HN 0.856 nan 8.270 nan 0.000 0.459 668 Y N 3.978 124.277 120.300 -0.001 0.000 1.791 668 Y HA -0.352 4.198 4.550 0.000 0.000 0.180 668 Y C 1.401 177.280 175.900 -0.036 0.000 0.921 668 Y CA 2.565 60.634 58.100 -0.052 0.000 0.869 668 Y CB -0.524 37.850 38.460 -0.144 0.000 0.820 668 Y HN 0.703 nan 8.280 nan 0.000 0.600 669 A N -0.882 121.671 122.820 -0.444 0.000 2.359 669 A HA 0.355 4.675 4.320 -0.000 0.000 0.240 669 A C 1.396 178.904 177.584 -0.126 0.000 1.306 669 A CA 0.670 52.452 52.037 -0.425 0.000 0.898 669 A CB -0.782 18.056 19.000 -0.270 0.000 0.956 669 A HN 0.354 nan 8.150 nan 0.000 0.497 670 V N -0.558 119.319 119.914 -0.061 0.000 2.735 670 V HA 0.022 4.142 4.120 -0.000 0.000 0.234 670 V C 0.735 176.815 176.094 -0.023 0.000 1.121 670 V CA 0.463 62.753 62.300 -0.016 0.000 1.160 670 V CB -0.665 31.172 31.823 0.024 0.000 0.908 670 V HN 0.531 nan 8.190 nan 0.000 0.495 671 N N 1.259 119.952 118.700 -0.012 0.000 2.518 671 N HA 0.315 5.055 4.740 -0.000 0.000 0.266 671 N C 0.017 175.509 175.510 -0.030 0.000 1.196 671 N CA 0.265 53.310 53.050 -0.008 0.000 0.947 671 N CB 0.774 39.269 38.487 0.013 0.000 1.098 671 N HN 0.577 nan 8.380 nan 0.000 0.450 672 T N -0.797 113.741 114.554 -0.027 0.000 2.934 672 T HA 0.202 4.552 4.350 -0.000 0.000 0.283 672 T C 1.022 175.697 174.700 -0.042 0.000 1.005 672 T CA -0.859 61.216 62.100 -0.042 0.000 1.041 672 T CB 1.012 69.857 68.868 -0.037 0.000 1.042 672 T HN 0.331 nan 8.240 nan 0.000 0.505 673 L N 1.095 122.277 121.223 -0.069 0.000 2.083 673 L HA 0.092 4.432 4.340 -0.000 0.000 0.209 673 L C 2.601 179.431 176.870 -0.067 0.000 1.083 673 L CA 1.851 56.635 54.840 -0.094 0.000 0.752 673 L CB -0.875 41.069 42.059 -0.191 0.000 0.899 673 L HN 0.883 nan 8.230 nan 0.000 0.433 674 K N -0.510 119.858 120.400 -0.053 0.000 2.026 674 K HA -0.222 4.097 4.320 -0.000 0.000 0.208 674 K C 2.047 178.639 176.600 -0.013 0.000 1.048 674 K CA 1.898 58.168 56.287 -0.029 0.000 0.929 674 K CB -0.116 32.370 32.500 -0.024 0.000 0.713 674 K HN 0.478 nan 8.250 nan 0.000 0.439 675 E N -0.126 120.067 120.200 -0.011 0.000 2.058 675 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 675 E C 1.965 178.574 176.600 0.015 0.000 0.997 675 E CA 1.588 57.988 56.400 0.000 0.000 0.801 675 E CB 0.023 29.724 29.700 0.001 0.000 0.746 675 E HN 0.090 nan 8.360 nan 0.000 0.450 676 V N 1.452 121.376 119.914 0.016 0.000 2.295 676 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 676 V C 2.077 178.200 176.094 0.048 0.000 1.049 676 V CA 1.932 64.255 62.300 0.038 0.000 1.024 676 V CB -0.476 31.365 31.823 0.030 0.000 0.648 676 V HN 0.267 nan 8.190 nan 0.000 0.447 677 E N -0.166 120.051 120.200 0.028 0.000 2.077 677 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 677 E C 2.292 178.915 176.600 0.039 0.000 0.989 677 E CA 1.811 58.234 56.400 0.038 0.000 0.800 677 E CB -0.299 29.416 29.700 0.025 0.000 0.746 677 E HN 0.606 nan 8.360 nan 0.000 0.452 678 T N 0.608 115.175 114.554 0.022 0.000 2.708 678 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 678 T C 2.171 176.874 174.700 0.005 0.000 1.037 678 T CA 1.231 63.336 62.100 0.008 0.000 1.146 678 T CB -0.225 68.640 68.868 -0.004 0.000 0.865 678 T HN 0.028 nan 8.240 nan 0.000 0.435 679 S N 1.159 116.874 115.700 0.025 0.000 2.359 679 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 679 S C 2.015 176.682 174.600 0.113 0.000 1.039 679 S CA 1.141 59.364 58.200 0.040 0.000 1.042 679 S CB -0.538 62.731 63.200 0.116 0.000 0.915 679 S HN 0.295 nan 8.310 nan 0.000 0.439 680 L N 0.934 122.264 121.223 0.180 0.000 2.046 680 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 680 L C 2.536 179.505 176.870 0.165 0.000 1.077 680 L CA 1.087 56.067 54.840 0.234 0.000 0.747 680 L CB -0.445 41.703 42.059 0.149 0.000 0.896 680 L HN 0.230 nan 8.230 nan 0.000 0.432 681 S N -0.780 114.969 115.700 0.081 0.000 2.382 681 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 681 S C 2.036 176.646 174.600 0.015 0.000 1.027 681 S CA 0.853 59.081 58.200 0.046 0.000 0.991 681 S CB -0.223 62.992 63.200 0.024 0.000 0.823 681 S HN 0.317 nan 8.310 nan 0.000 0.469 682 R N 0.651 121.121 120.500 -0.050 0.000 2.073 682 R HA 0.005 4.345 4.340 -0.000 0.000 0.234 682 R C 1.956 178.173 176.300 -0.138 0.000 1.134 682 R CA 1.270 57.279 56.100 -0.152 0.000 0.952 682 R CB -1.139 28.978 30.300 -0.304 0.000 0.850 682 R HN 0.471 nan 8.270 nan 0.000 0.433 683 F N 1.805 121.757 119.950 0.004 0.000 2.102 683 F HA -0.199 4.328 4.527 0.000 0.000 0.298 683 F C 2.742 178.543 175.800 0.001 0.000 1.105 683 F CA 1.574 59.575 58.000 0.002 0.000 1.239 683 F CB -0.413 38.590 39.000 0.004 0.000 0.991 683 F HN 0.221 nan 8.300 nan 0.000 0.474 684 E N 0.579 120.891 120.200 0.187 0.000 2.209 684 E HA -0.317 4.032 4.350 -0.000 0.000 0.196 684 E C 1.967 178.605 176.600 0.064 0.000 0.993 684 E CA 1.474 57.937 56.400 0.104 0.000 0.819 684 E CB -0.541 29.209 29.700 0.083 0.000 0.745 684 E HN 0.558 nan 8.360 nan 0.000 0.477 685 Q N 0.451 120.279 119.800 0.047 0.000 2.311 685 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 685 Q C 0.567 176.578 176.000 0.019 0.000 0.954 685 Q CA 1.160 56.975 55.803 0.020 0.000 0.885 685 Q CB 0.219 28.955 28.738 -0.002 0.000 0.963 685 Q HN 0.421 nan 8.270 nan 0.000 0.471 686 N N -1.233 117.488 118.700 0.035 0.000 2.234 686 N HA 0.193 4.933 4.740 -0.000 0.000 0.227 686 N C 0.063 175.605 175.510 0.054 0.000 1.151 686 N CA 0.273 53.344 53.050 0.036 0.000 0.865 686 N CB 1.282 39.786 38.487 0.029 0.000 1.066 686 N HN 0.244 nan 8.380 nan 0.000 0.515 687 G N 1.434 110.267 108.800 0.055 0.000 2.203 687 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 687 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 687 G C -0.122 174.808 174.900 0.050 0.000 1.012 687 G CA 0.155 45.281 45.100 0.043 0.000 0.749 687 G HN 0.310 nan 8.290 nan 0.000 0.512 688 I N 1.641 122.270 120.570 0.099 0.000 2.291 688 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 688 I C -2.019 174.109 176.117 0.018 0.000 1.050 688 I CA -2.375 58.970 61.300 0.076 0.000 1.245 688 I CB 1.454 39.557 38.000 0.171 0.000 1.405 688 I HN -0.146 nan 8.210 nan 0.000 0.478 689 P HA 0.185 nan 4.420 nan 0.000 0.281 689 P C -0.701 176.525 177.300 -0.123 0.000 1.252 689 P CA -0.323 62.749 63.100 -0.046 0.000 0.778 689 P CB 0.912 32.592 31.700 -0.033 0.000 0.895 690 V N 4.436 124.273 119.914 -0.128 0.000 2.333 690 V HA 0.170 4.290 4.120 -0.000 0.000 0.274 690 V C 1.644 177.670 176.094 -0.113 0.000 1.028 690 V CA -0.336 61.850 62.300 -0.190 0.000 0.851 690 V CB 1.072 32.774 31.823 -0.202 0.000 1.000 690 V HN 0.429 nan 8.190 nan 0.000 0.456 691 K N 3.789 124.094 120.400 -0.159 0.000 2.063 691 K HA 0.067 4.387 4.320 -0.000 0.000 0.208 691 K C 0.825 177.381 176.600 -0.074 0.000 1.048 691 K CA 1.626 57.818 56.287 -0.158 0.000 0.928 691 K CB -0.227 32.077 32.500 -0.327 0.000 0.713 691 K HN 0.991 nan 8.250 nan 0.000 0.442 692 G N -2.522 106.216 108.800 -0.103 0.000 2.489 692 G HA2 0.426 4.386 3.960 -0.000 0.000 0.305 692 G HA3 0.426 4.386 3.960 -0.000 0.000 0.305 692 G C -1.813 173.125 174.900 0.063 0.000 1.311 692 G CA -0.552 44.611 45.100 0.105 0.000 0.813 692 G HN -0.096 nan 8.290 nan 0.000 0.480 693 V N 0.236 120.234 119.914 0.140 0.000 2.680 693 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 693 V C -0.469 175.697 176.094 0.121 0.000 1.052 693 V CA -0.586 61.775 62.300 0.102 0.000 0.908 693 V CB 1.701 33.580 31.823 0.092 0.000 1.001 693 V HN 0.597 nan 8.190 nan 0.000 0.431 694 I N 4.466 125.091 120.570 0.092 0.000 2.362 694 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 694 I C -0.454 175.711 176.117 0.080 0.000 0.994 694 I CA -0.289 61.065 61.300 0.089 0.000 1.158 694 I CB 1.627 39.673 38.000 0.078 0.000 1.315 694 I HN 0.385 nan 8.210 nan 0.000 0.451 695 L N 6.697 127.961 121.223 0.069 0.000 2.282 695 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 695 L C -0.035 176.866 176.870 0.053 0.000 1.075 695 L CA -0.134 54.749 54.840 0.072 0.000 0.839 695 L CB 0.254 42.358 42.059 0.076 0.000 1.219 695 L HN 0.592 nan 8.230 nan 0.000 0.434 696 N N 0.856 119.601 118.700 0.075 0.000 2.476 696 N HA 0.230 4.970 4.740 -0.000 0.000 0.275 696 N C 0.249 175.797 175.510 0.063 0.000 1.190 696 N CA -0.069 53.020 53.050 0.067 0.000 0.977 696 N CB 1.307 39.849 38.487 0.092 0.000 1.200 696 N HN 0.392 nan 8.380 nan 0.000 0.515 697 S N -0.404 115.311 115.700 0.025 0.000 3.614 697 S HA -0.168 4.302 4.470 -0.000 0.000 0.360 697 S C 0.039 174.690 174.600 0.085 0.000 1.023 697 S CA 0.200 58.433 58.200 0.055 0.000 1.114 697 S CB -1.851 61.398 63.200 0.082 0.000 0.907 697 S HN 0.445 nan 8.310 nan 0.000 0.470 698 I N 1.983 122.469 120.570 -0.139 0.000 2.575 698 I HA 0.405 4.574 4.170 -0.000 0.000 0.285 698 I C 0.472 176.368 176.117 -0.368 0.000 1.085 698 I CA -0.030 60.900 61.300 -0.617 0.000 1.403 698 I CB 0.485 38.077 38.000 -0.680 0.000 1.409 698 I HN 0.361 nan 8.210 nan 0.000 0.557 699 F N 3.188 122.893 119.950 -0.409 0.000 2.576 699 F HA 0.666 5.193 4.527 -0.000 0.000 0.313 699 F C -0.304 175.415 175.800 -0.134 0.000 1.078 699 F CA -1.359 56.549 58.000 -0.152 0.000 0.921 699 F CB 0.823 39.819 39.000 -0.007 0.000 1.232 699 F HN 0.248 nan 8.300 nan 0.000 0.459 700 R N 2.227 122.807 120.500 0.133 0.000 2.438 700 R HA 0.426 4.766 4.340 -0.000 0.000 0.287 700 R C 0.276 176.691 176.300 0.191 0.000 1.077 700 R CA -0.396 55.754 56.100 0.083 0.000 1.034 700 R CB 1.194 31.526 30.300 0.053 0.000 0.993 700 R HN 0.874 nan 8.270 nan 0.000 0.459 701 R N 1.575 122.162 120.500 0.145 0.000 2.191 701 R HA 0.233 4.573 4.340 -0.000 0.000 0.187 701 R C 0.670 177.029 176.300 0.100 0.000 1.078 701 R CA 0.169 56.364 56.100 0.158 0.000 1.139 701 R CB -0.019 30.377 30.300 0.159 0.000 1.120 701 R HN 0.543 nan 8.270 nan 0.000 0.536 702 A N 1.262 124.142 122.820 0.101 0.000 2.250 702 A HA 0.438 4.758 4.320 -0.000 0.000 0.283 702 A C 0.011 177.651 177.584 0.093 0.000 1.206 702 A CA -0.064 52.035 52.037 0.103 0.000 0.840 702 A CB 0.407 19.528 19.000 0.202 0.000 1.220 702 A HN 0.315 nan 8.150 nan 0.000 0.505 703 S N -1.236 114.513 115.700 0.082 0.000 2.589 703 S HA 0.501 4.971 4.470 -0.000 0.000 0.210 703 S C -0.565 174.038 174.600 0.005 0.000 0.803 703 S CA 0.205 58.435 58.200 0.051 0.000 1.061 703 S CB -0.177 63.045 63.200 0.037 0.000 1.637 703 S HN 1.684 nan 8.310 nan 0.000 0.462 704 A N 1.040 123.858 122.820 -0.004 0.000 2.375 704 A HA 0.756 5.075 4.320 -0.000 0.000 0.291 704 A C -0.174 177.330 177.584 -0.134 0.000 1.160 704 A CA -0.739 51.177 52.037 -0.202 0.000 0.747 704 A CB 0.151 19.018 19.000 -0.222 0.000 1.170 704 A HN 0.800 nan 8.150 nan 0.000 0.458 705 Y N 1.134 121.478 120.300 0.072 0.000 3.568 705 Y HA -0.335 4.215 4.550 -0.000 0.000 0.220 705 Y C 1.333 177.281 175.900 0.081 0.000 1.319 705 Y CA 0.872 59.000 58.100 0.046 0.000 1.629 705 Y CB -2.084 36.366 38.460 -0.016 0.000 1.515 705 Y HN 1.198 nan 8.280 nan 0.000 0.613 706 Q N -0.767 119.159 119.800 0.210 0.000 2.446 706 Q HA -0.267 4.073 4.340 -0.000 0.000 0.184 706 Q C -0.256 175.841 176.000 0.161 0.000 2.887 706 Q CA 2.642 58.533 55.803 0.147 0.000 0.208 706 Q CB -0.847 27.902 28.738 0.018 0.000 0.206 706 Q HN 0.713 nan 8.270 nan 0.000 0.395 707 D N -3.153 117.431 120.400 0.306 0.000 3.103 707 D HA 0.402 5.042 4.640 -0.000 0.000 0.337 707 D C -1.138 175.369 176.300 0.345 0.000 1.356 707 D CA -0.310 53.857 54.000 0.278 0.000 0.951 707 D CB 0.464 41.332 40.800 0.113 0.000 1.438 707 D HN 0.117 nan 8.370 nan 0.000 0.562 708 Y N -0.273 120.068 120.300 0.068 0.000 2.361 708 Y HA 0.448 4.998 4.550 -0.000 0.000 0.337 708 Y C 0.965 176.789 175.900 -0.128 0.000 0.965 708 Y CA 0.923 59.042 58.100 0.031 0.000 1.091 708 Y CB 1.799 40.290 38.460 0.051 0.000 1.182 708 Y HN 0.723 nan 8.280 nan 0.000 0.450 709 G N 2.784 111.522 108.800 -0.102 0.000 4.315 709 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.280 709 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.280 709 G C -0.910 173.659 174.900 -0.551 0.000 1.649 709 G CA 0.127 45.119 45.100 -0.180 0.000 1.108 709 G HN 0.573 nan 8.290 nan 0.000 0.667 710 Y N 1.955 121.901 120.300 -0.591 0.000 2.426 710 Y HA 0.597 5.147 4.550 -0.000 0.000 0.325 710 Y C -0.164 175.399 175.900 -0.562 0.000 0.989 710 Y CA -1.362 56.317 58.100 -0.702 0.000 1.284 710 Y CB 0.855 39.093 38.460 -0.371 0.000 1.104 710 Y HN 0.499 nan 8.280 nan 0.000 0.481 711 Y N 2.463 122.789 120.300 0.042 0.000 2.496 711 Y HA 0.345 4.895 4.550 -0.000 0.000 0.334 711 Y C 0.116 175.918 175.900 -0.163 0.000 1.080 711 Y CA -0.563 57.472 58.100 -0.107 0.000 1.355 711 Y CB 0.394 38.760 38.460 -0.157 0.000 1.193 711 Y HN 0.363 nan 8.280 nan 0.000 0.523 712 E N 3.465 123.553 120.200 -0.188 0.000 2.191 712 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 712 E C -1.463 174.937 176.600 -0.334 0.000 0.881 712 E CA -1.002 55.287 56.400 -0.185 0.000 0.757 712 E CB 1.473 31.152 29.700 -0.035 0.000 1.147 712 E HN 0.611 nan 8.360 nan 0.000 0.414 713 Y N 1.533 121.929 120.300 0.159 0.000 2.323 713 Y HA 0.131 4.681 4.550 -0.000 0.000 0.331 713 Y C 1.215 177.200 175.900 0.141 0.000 1.092 713 Y CA -0.777 57.410 58.100 0.145 0.000 1.150 713 Y CB 1.036 39.583 38.460 0.144 0.000 1.200 713 Y HN 0.255 nan 8.280 nan 0.000 0.472 714 E N 3.188 123.550 120.200 0.270 0.000 2.427 714 E HA 0.010 4.360 4.350 -0.000 0.000 0.259 714 E C -0.933 175.788 176.600 0.202 0.000 1.267 714 E CA -0.627 55.886 56.400 0.188 0.000 1.425 714 E CB -0.375 29.395 29.700 0.117 0.000 1.482 714 E HN 0.725 nan 8.360 nan 0.000 0.460 715 Y N 2.148 122.505 120.300 0.094 0.000 3.238 715 Y HA -0.041 4.509 4.550 -0.000 0.000 0.368 715 Y C 0.456 176.378 175.900 0.036 0.000 1.038 715 Y CA 0.258 58.395 58.100 0.062 0.000 2.088 715 Y CB -0.214 38.281 38.460 0.058 0.000 2.293 715 Y HN 0.018 nan 8.280 nan 0.000 0.402 716 K N 1.736 122.122 120.400 -0.023 0.000 2.383 716 K HA 0.080 4.400 4.320 -0.000 0.000 0.286 716 K C 0.485 177.020 176.600 -0.110 0.000 1.051 716 K CA 0.013 56.277 56.287 -0.039 0.000 0.974 716 K CB 0.566 33.056 32.500 -0.016 0.000 0.968 716 K HN 0.344 nan 8.250 nan 0.000 0.475 717 S N 2.905 118.566 115.700 -0.066 0.000 2.566 717 S HA -0.024 4.446 4.470 -0.000 0.000 0.280 717 S C 0.320 174.880 174.600 -0.066 0.000 1.343 717 S CA -0.434 57.726 58.200 -0.068 0.000 1.036 717 S CB 0.529 63.715 63.200 -0.023 0.000 0.866 717 S HN 0.492 nan 8.310 nan 0.000 0.526 718 D N 0.267 120.629 120.400 -0.064 0.000 2.358 718 D HA 0.788 5.428 4.640 -0.000 0.000 0.287 718 D C 0.255 176.537 176.300 -0.030 0.000 1.181 718 D CA -0.253 53.717 54.000 -0.050 0.000 1.103 718 D CB 0.257 41.024 40.800 -0.056 0.000 1.168 718 D HN 0.621 nan 8.370 nan 0.000 0.552 719 A N 0.000 122.805 122.820 -0.024 0.000 2.254 719 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 719 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 719 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 719 A HN 0.000 nan 8.150 nan 0.000 0.486