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 2vkx_1_F DATA FIRST_RESID 497 DATA SEQUENCE ADTPSSPSID QVEPYSSTAQ VQFDEPEATG GVPILKYKAE WRAVGEEVWH DATA SEQUENCE SKWYDAKEAS MEGIVTIVGL KPETTYAVRL AALNGKGLGE ISAASEFKTQ DATA SEQUENCE PVREPSAPKL EGQRGEDGNS IKVNLIKQDD GGSPIRHYLV RYRALSSEWK DATA SEQUENCE PEIRLPSGSD HVMLKSLDWN AEYEVYVVAE NQQGKSKAAH FVFRTAAAH 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 497 A HA 0.000 nan 4.320 nan 0.000 0.244 497 A C 0.000 177.585 177.584 0.002 0.000 1.274 497 A CA 0.000 52.038 52.037 0.002 0.000 0.836 497 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 498 D N 1.438 121.841 120.400 0.004 0.000 2.346 498 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 498 D C 0.733 177.037 176.300 0.006 0.000 1.308 498 D CA 0.552 54.555 54.000 0.005 0.000 0.987 498 D CB 0.141 40.945 40.800 0.007 0.000 1.114 498 D HN 0.552 nan 8.370 nan 0.000 0.529 499 T N -3.637 110.922 114.554 0.009 0.000 2.828 499 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 499 T C -2.429 172.280 174.700 0.016 0.000 1.019 499 T CA -1.422 60.685 62.100 0.011 0.000 1.031 499 T CB 0.388 69.265 68.868 0.015 0.000 1.001 499 T HN 0.170 nan 8.240 nan 0.000 0.531 500 P HA 0.140 nan 4.420 nan 0.000 0.267 500 P C 0.242 177.568 177.300 0.042 0.000 1.200 500 P CA -0.313 62.805 63.100 0.030 0.000 0.772 500 P CB 0.335 32.049 31.700 0.025 0.000 0.855 501 S N 0.960 116.691 115.700 0.051 0.000 2.633 501 S HA 0.272 4.742 4.470 -0.000 0.000 0.257 501 S C 0.090 174.732 174.600 0.070 0.000 1.265 501 S CA -0.557 57.674 58.200 0.052 0.000 0.980 501 S CB -0.199 63.031 63.200 0.050 0.000 1.017 501 S HN 0.501 nan 8.310 nan 0.000 0.577 502 S N 0.715 116.450 115.700 0.059 0.000 2.528 502 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 502 S C -2.692 171.963 174.600 0.092 0.000 1.297 502 S CA -1.039 57.198 58.200 0.061 0.000 1.052 502 S CB -0.012 63.208 63.200 0.032 0.000 0.917 502 S HN 0.542 nan 8.310 nan 0.000 0.492 503 P HA 0.289 nan 4.420 nan 0.000 0.273 503 P C -0.695 176.677 177.300 0.119 0.000 1.250 503 P CA -0.498 62.708 63.100 0.176 0.000 0.793 503 P CB 0.582 32.383 31.700 0.168 0.000 1.011 504 S N 0.850 116.649 115.700 0.164 0.000 2.733 504 S HA 0.439 4.909 4.470 -0.000 0.000 0.307 504 S C -0.391 174.295 174.600 0.143 0.000 1.127 504 S CA -0.689 57.579 58.200 0.114 0.000 1.097 504 S CB -0.533 62.717 63.200 0.084 0.000 1.003 504 S HN 0.186 nan 8.310 nan 0.000 0.477 505 I N 4.775 125.409 120.570 0.107 0.000 2.517 505 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 505 I C 0.495 176.652 176.117 0.066 0.000 1.106 505 I CA 0.011 61.375 61.300 0.107 0.000 1.402 505 I CB 0.617 38.651 38.000 0.056 0.000 1.399 505 I HN 0.654 nan 8.210 nan 0.000 0.535 506 D N 4.560 124.990 120.400 0.050 0.000 2.388 506 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 506 D C 0.499 176.797 176.300 -0.004 0.000 1.035 506 D CA 0.619 54.628 54.000 0.016 0.000 0.875 506 D CB 0.614 41.412 40.800 -0.004 0.000 0.984 506 D HN 0.510 nan 8.370 nan 0.000 0.508 507 Q N 0.213 120.004 119.800 -0.015 0.000 2.418 507 Q HA 0.516 4.856 4.340 -0.000 0.000 0.282 507 Q C -1.331 174.615 176.000 -0.089 0.000 1.044 507 Q CA -0.640 55.133 55.803 -0.050 0.000 0.813 507 Q CB 3.756 32.455 28.738 -0.065 0.000 1.428 507 Q HN -0.191 nan 8.270 nan 0.000 0.402 508 V N 1.666 121.494 119.914 -0.143 0.000 2.559 508 V HA 0.169 4.289 4.120 -0.000 0.000 0.289 508 V C -0.990 174.904 176.094 -0.333 0.000 1.036 508 V CA -0.638 61.495 62.300 -0.278 0.000 0.887 508 V CB 1.905 33.536 31.823 -0.321 0.000 1.022 508 V HN 0.671 nan 8.190 nan 0.000 0.442 509 E N 8.386 128.352 120.200 -0.391 0.000 2.055 509 E HA 0.504 4.854 4.350 -0.000 0.000 0.274 509 E C -2.615 173.551 176.600 -0.724 0.000 0.949 509 E CA -2.034 54.086 56.400 -0.466 0.000 0.775 509 E CB 1.763 31.216 29.700 -0.411 0.000 1.097 509 E HN 0.411 nan 8.360 nan 0.000 0.404 510 P HA 0.216 nan 4.420 nan 0.000 0.286 510 P C -1.067 175.925 177.300 -0.513 0.000 1.261 510 P CA -0.260 62.545 63.100 -0.492 0.000 0.821 510 P CB 1.058 32.699 31.700 -0.099 0.000 1.013 511 Y N -0.422 119.856 120.300 -0.037 0.000 2.968 511 Y HA 0.254 4.803 4.550 -0.000 0.000 0.316 511 Y C 2.342 178.253 175.900 0.019 0.000 1.359 511 Y CA -0.650 57.440 58.100 -0.018 0.000 1.107 511 Y CB 0.213 38.644 38.460 -0.047 0.000 1.374 511 Y HN 0.167 nan 8.280 nan 0.000 0.621 512 S N -0.088 115.738 115.700 0.210 0.000 2.355 512 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 512 S C 1.331 175.996 174.600 0.108 0.000 1.031 512 S CA 1.709 59.985 58.200 0.127 0.000 0.993 512 S CB -0.382 62.866 63.200 0.080 0.000 0.859 512 S HN 0.645 nan 8.310 nan 0.000 0.453 513 S N -0.023 115.725 115.700 0.080 0.000 2.733 513 S HA 0.249 4.719 4.470 -0.000 0.000 0.247 513 S C 0.321 174.910 174.600 -0.019 0.000 1.043 513 S CA -0.070 58.149 58.200 0.033 0.000 1.066 513 S CB 0.374 63.584 63.200 0.015 0.000 1.045 513 S HN 0.501 nan 8.310 nan 0.000 0.586 514 T N -0.971 113.596 114.554 0.022 0.000 2.883 514 T HA 0.862 5.212 4.350 -0.000 0.000 0.301 514 T C -0.998 173.694 174.700 -0.013 0.000 1.158 514 T CA -0.505 61.577 62.100 -0.030 0.000 1.007 514 T CB 1.713 70.586 68.868 0.008 0.000 1.186 514 T HN 0.753 nan 8.240 nan 0.000 0.499 515 A N 1.360 124.074 122.820 -0.176 0.000 2.486 515 A HA 0.724 5.044 4.320 -0.000 0.000 0.300 515 A C -0.974 176.423 177.584 -0.311 0.000 1.048 515 A CA -0.969 50.853 52.037 -0.358 0.000 0.696 515 A CB 1.651 20.246 19.000 -0.675 0.000 1.278 515 A HN 0.826 nan 8.150 nan 0.000 0.405 516 Q N 1.299 120.914 119.800 -0.309 0.000 2.372 516 Q HA 0.504 4.844 4.340 -0.000 0.000 0.259 516 Q C -0.962 174.893 176.000 -0.243 0.000 0.993 516 Q CA -0.617 55.062 55.803 -0.207 0.000 0.854 516 Q CB 2.126 30.813 28.738 -0.085 0.000 1.231 516 Q HN 0.478 nan 8.270 nan 0.000 0.462 517 V N 2.959 122.747 119.914 -0.210 0.000 2.407 517 V HA 0.188 4.308 4.120 -0.000 0.000 0.278 517 V C -0.173 175.925 176.094 0.006 0.000 1.037 517 V CA -0.542 61.678 62.300 -0.134 0.000 0.900 517 V CB 1.358 33.096 31.823 -0.142 0.000 0.983 517 V HN 0.718 nan 8.190 nan 0.000 0.459 518 Q N 4.483 124.286 119.800 0.005 0.000 2.348 518 Q HA 0.638 4.977 4.340 -0.000 0.000 0.265 518 Q C -1.041 174.999 176.000 0.067 0.000 0.998 518 Q CA -0.468 55.323 55.803 -0.019 0.000 0.831 518 Q CB 1.157 29.849 28.738 -0.078 0.000 1.251 518 Q HN 0.742 nan 8.270 nan 0.000 0.456 519 F N -0.182 119.686 119.950 -0.137 0.000 2.740 519 F HA 0.723 5.250 4.527 -0.000 0.000 0.357 519 F C -0.945 174.802 175.800 -0.088 0.000 1.141 519 F CA -1.311 56.620 58.000 -0.114 0.000 1.044 519 F CB 1.207 40.116 39.000 -0.152 0.000 1.430 519 F HN 0.166 nan 8.300 nan 0.000 0.518 520 D N 0.576 121.028 120.400 0.086 0.000 2.408 520 D HA 0.249 4.889 4.640 -0.000 0.000 0.243 520 D C -0.897 175.498 176.300 0.159 0.000 1.075 520 D CA -0.455 53.552 54.000 0.011 0.000 0.832 520 D CB 1.695 42.520 40.800 0.043 0.000 1.162 520 D HN 0.529 nan 8.370 nan 0.000 0.515 521 E N 1.843 122.101 120.200 0.096 0.000 2.508 521 E HA 0.008 4.358 4.350 -0.000 0.000 0.266 521 E C -2.101 174.639 176.600 0.235 0.000 1.010 521 E CA -0.792 55.770 56.400 0.271 0.000 0.955 521 E CB 0.053 29.864 29.700 0.186 0.000 0.946 521 E HN 0.087 nan 8.360 nan 0.000 0.454 522 P HA -0.142 nan 4.420 nan 0.000 0.258 522 P C 0.590 177.957 177.300 0.111 0.000 1.187 522 P CA 0.394 63.598 63.100 0.175 0.000 0.767 522 P CB 0.476 32.271 31.700 0.159 0.000 0.770 523 E N 4.031 124.283 120.200 0.086 0.000 2.113 523 E HA -0.238 4.112 4.350 -0.000 0.000 0.210 523 E C 0.262 176.892 176.600 0.049 0.000 1.040 523 E CA 1.804 58.240 56.400 0.059 0.000 0.847 523 E CB -0.070 29.658 29.700 0.048 0.000 0.755 523 E HN 0.479 nan 8.360 nan 0.000 0.459 524 A N -0.787 122.062 122.820 0.047 0.000 2.355 524 A HA 0.457 4.777 4.320 -0.000 0.000 0.317 524 A C 0.641 178.247 177.584 0.037 0.000 1.094 524 A CA 0.155 52.213 52.037 0.036 0.000 0.764 524 A CB 1.405 20.422 19.000 0.028 0.000 1.230 524 A HN 0.248 nan 8.150 nan 0.000 0.448 525 T N -1.575 112.996 114.554 0.028 0.000 2.990 525 T HA 0.425 4.775 4.350 -0.000 0.000 0.249 525 T C 1.277 175.984 174.700 0.012 0.000 1.039 525 T CA 1.173 63.285 62.100 0.020 0.000 1.036 525 T CB 0.067 68.943 68.868 0.013 0.000 0.994 525 T HN 2.491 nan 8.240 nan 0.000 0.489 526 G N 0.389 109.196 108.800 0.011 0.000 2.132 526 G HA2 0.275 4.235 3.960 -0.000 0.000 0.228 526 G HA3 0.275 4.235 3.960 -0.000 0.000 0.228 526 G C 1.019 175.921 174.900 0.003 0.000 1.000 526 G CA 0.417 45.521 45.100 0.007 0.000 0.693 526 G HN 1.718 nan 8.290 nan 0.000 0.515 527 G N -1.717 107.085 108.800 0.003 0.000 2.938 527 G HA2 0.048 4.007 3.960 -0.000 0.000 0.234 527 G HA3 0.048 4.007 3.960 -0.000 0.000 0.234 527 G C 0.627 175.525 174.900 -0.004 0.000 1.707 527 G CA 0.366 45.466 45.100 -0.000 0.000 1.299 527 G HN 1.641 nan 8.290 nan 0.000 0.515 528 V N 4.420 124.329 119.914 -0.009 0.000 2.742 528 V HA 0.185 4.305 4.120 -0.000 0.000 0.302 528 V C -1.272 174.811 176.094 -0.018 0.000 1.133 528 V CA 0.801 63.092 62.300 -0.015 0.000 1.284 528 V CB 0.302 32.114 31.823 -0.019 0.000 0.850 528 V HN 0.535 nan 8.190 nan 0.000 0.494 529 P HA 0.136 nan 4.420 nan 0.000 0.267 529 P C -0.066 177.207 177.300 -0.046 0.000 1.200 529 P CA -0.139 62.947 63.100 -0.024 0.000 0.772 529 P CB 0.362 32.051 31.700 -0.019 0.000 0.855 530 I N 3.330 123.863 120.570 -0.062 0.000 2.494 530 I HA -0.025 4.145 4.170 -0.000 0.000 0.289 530 I C 1.614 177.652 176.117 -0.130 0.000 1.106 530 I CA 0.124 61.345 61.300 -0.131 0.000 1.369 530 I CB -0.071 37.800 38.000 -0.214 0.000 1.410 530 I HN 0.328 nan 8.210 nan 0.000 0.523 531 L N 5.381 126.532 121.223 -0.120 0.000 2.022 531 L HA 0.077 4.417 4.340 -0.000 0.000 0.204 531 L C 0.902 177.722 176.870 -0.083 0.000 1.076 531 L CA 1.089 55.872 54.840 -0.095 0.000 0.749 531 L CB -0.473 41.520 42.059 -0.110 0.000 0.903 531 L HN 0.515 nan 8.230 nan 0.000 0.439 532 K N -0.857 119.483 120.400 -0.100 0.000 2.395 532 K HA 0.460 4.780 4.320 -0.000 0.000 0.247 532 K C -1.666 175.012 176.600 0.131 0.000 0.973 532 K CA -0.677 55.634 56.287 0.040 0.000 0.828 532 K CB 2.232 34.706 32.500 -0.042 0.000 1.272 532 K HN -0.238 nan 8.250 nan 0.000 0.439 533 Y N 0.531 121.075 120.300 0.406 0.000 2.409 533 Y HA 0.332 4.882 4.550 -0.000 0.000 0.339 533 Y C 0.327 176.468 175.900 0.401 0.000 1.033 533 Y CA -0.496 57.818 58.100 0.356 0.000 1.094 533 Y CB 1.870 40.486 38.460 0.259 0.000 1.210 533 Y HN 0.308 nan 8.280 nan 0.000 0.456 534 K N 2.412 122.999 120.400 0.311 0.000 2.235 534 K HA 0.821 5.141 4.320 -0.000 0.000 0.266 534 K C -1.356 175.207 176.600 -0.062 0.000 0.980 534 K CA -0.592 55.563 56.287 -0.219 0.000 0.849 534 K CB 0.778 32.909 32.500 -0.617 0.000 1.098 534 K HN 0.762 nan 8.250 nan 0.000 0.445 535 A N 4.549 127.380 122.820 0.019 0.000 2.303 535 A HA 0.386 4.706 4.320 -0.000 0.000 0.320 535 A C -1.125 176.614 177.584 0.257 0.000 1.192 535 A CA -0.674 51.476 52.037 0.188 0.000 0.821 535 A CB 0.760 20.029 19.000 0.449 0.000 1.188 535 A HN 0.838 nan 8.150 nan 0.000 0.492 536 E N 1.345 121.676 120.200 0.217 0.000 2.187 536 E HA 0.541 4.891 4.350 -0.000 0.000 0.268 536 E C -1.309 175.688 176.600 0.662 0.000 0.896 536 E CA -0.333 56.222 56.400 0.258 0.000 0.766 536 E CB 1.773 31.403 29.700 -0.116 0.000 1.142 536 E HN 0.721 nan 8.360 nan 0.000 0.408 537 W N 2.357 123.962 121.300 0.508 0.000 3.167 537 W HA 0.620 5.280 4.660 -0.000 0.000 0.324 537 W C -1.498 175.213 176.519 0.321 0.000 1.230 537 W CA -1.004 56.611 57.345 0.451 0.000 1.184 537 W CB 0.975 30.602 29.460 0.278 0.000 1.414 537 W HN 0.516 nan 8.180 nan 0.000 0.551 538 R N 2.088 122.713 120.500 0.209 0.000 2.604 538 R HA 0.716 5.056 4.340 -0.000 0.000 0.261 538 R C -1.148 175.215 176.300 0.106 0.000 1.080 538 R CA -0.787 55.328 56.100 0.025 0.000 0.917 538 R CB 1.093 31.104 30.300 -0.482 0.000 1.252 538 R HN 1.100 nan 8.270 nan 0.000 0.456 539 A N 2.784 125.689 122.820 0.141 0.000 2.566 539 A HA 0.248 4.568 4.320 -0.000 0.000 0.245 539 A C 0.533 177.942 177.584 -0.292 0.000 1.056 539 A CA -0.242 51.614 52.037 -0.302 0.000 0.757 539 A CB 0.204 19.027 19.000 -0.295 0.000 0.979 539 A HN 0.510 nan 8.150 nan 0.000 0.508 540 V N 3.337 123.050 119.914 -0.334 0.000 2.720 540 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 540 V C 1.688 177.645 176.094 -0.228 0.000 1.071 540 V CA 2.151 64.294 62.300 -0.262 0.000 1.199 540 V CB 0.113 31.803 31.823 -0.222 0.000 0.900 540 V HN 1.918 nan 8.190 nan 0.000 0.494 541 G N 3.579 112.254 108.800 -0.207 0.000 2.604 541 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.205 541 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.205 541 G C 0.186 174.980 174.900 -0.178 0.000 1.186 541 G CA -0.061 44.939 45.100 -0.166 0.000 0.753 541 G HN 0.608 nan 8.290 nan 0.000 0.526 542 E N 1.240 121.315 120.200 -0.208 0.000 2.461 542 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 542 E C 1.177 177.622 176.600 -0.258 0.000 1.143 542 E CA 0.737 57.010 56.400 -0.212 0.000 0.994 542 E CB 0.467 30.033 29.700 -0.223 0.000 0.973 542 E HN 0.581 nan 8.360 nan 0.000 0.457 543 E N -0.193 119.876 120.200 -0.218 0.000 2.162 543 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 543 E C 0.097 176.560 176.600 -0.228 0.000 0.953 543 E CA 0.182 56.468 56.400 -0.191 0.000 0.849 543 E CB 0.211 29.845 29.700 -0.110 0.000 0.810 543 E HN 0.139 nan 8.360 nan 0.000 0.470 544 V N 2.173 121.947 119.914 -0.233 0.000 2.530 544 V HA 0.080 4.200 4.120 -0.000 0.000 0.282 544 V C -0.461 175.428 176.094 -0.340 0.000 1.048 544 V CA -0.389 61.781 62.300 -0.216 0.000 0.997 544 V CB 0.174 31.866 31.823 -0.219 0.000 0.987 544 V HN 0.186 nan 8.190 nan 0.000 0.477 545 W N 3.447 124.588 121.300 -0.265 0.000 2.316 545 W HA 0.414 5.074 4.660 -0.000 0.000 0.321 545 W C 0.706 176.941 176.519 -0.474 0.000 1.203 545 W CA -0.311 56.849 57.345 -0.308 0.000 1.214 545 W CB 0.279 29.617 29.460 -0.204 0.000 1.169 545 W HN 0.531 nan 8.180 nan 0.000 0.561 546 H N 1.035 119.860 119.070 -0.408 0.000 2.547 546 H HA 0.356 4.912 4.556 -0.000 0.000 0.362 546 H C 0.154 175.067 175.328 -0.691 0.000 1.181 546 H CA 0.227 55.835 56.048 -0.733 0.000 1.376 546 H CB 1.553 30.425 29.762 -1.483 0.000 1.488 546 H HN 0.383 nan 8.280 nan 0.000 0.583 547 S N 1.573 117.053 115.700 -0.367 0.000 2.548 547 S HA 0.633 5.103 4.470 -0.000 0.000 0.286 547 S C -0.755 173.789 174.600 -0.093 0.000 1.098 547 S CA -0.947 57.107 58.200 -0.243 0.000 0.930 547 S CB 3.089 66.149 63.200 -0.234 0.000 1.070 547 S HN 0.532 nan 8.310 nan 0.000 0.480 548 K N 0.861 121.212 120.400 -0.082 0.000 2.570 548 K HA 0.438 4.758 4.320 -0.000 0.000 0.256 548 K C -2.444 173.955 176.600 -0.335 0.000 0.939 548 K CA -0.328 55.905 56.287 -0.090 0.000 0.833 548 K CB 0.802 33.390 32.500 0.148 0.000 1.318 548 K HN 0.809 nan 8.250 nan 0.000 0.433 549 W N 3.876 125.033 121.300 -0.239 0.000 2.381 549 W HA 0.506 5.166 4.660 -0.000 0.000 0.329 549 W C -0.467 175.798 176.519 -0.423 0.000 1.157 549 W CA -0.223 57.006 57.345 -0.192 0.000 1.240 549 W CB 1.027 30.444 29.460 -0.071 0.000 1.199 549 W HN 0.368 nan 8.180 nan 0.000 0.579 550 Y N 1.147 121.707 120.300 0.434 0.000 2.406 550 Y HA 0.134 4.684 4.550 -0.000 0.000 0.340 550 Y C -0.284 175.811 175.900 0.326 0.000 0.975 550 Y CA -1.552 56.735 58.100 0.311 0.000 1.056 550 Y CB 1.476 40.090 38.460 0.258 0.000 1.210 550 Y HN 0.295 nan 8.280 nan 0.000 0.448 551 D N 2.212 122.831 120.400 0.365 0.000 2.358 551 D HA 0.295 4.935 4.640 -0.000 0.000 0.258 551 D C 1.061 177.546 176.300 0.309 0.000 1.223 551 D CA 0.484 54.635 54.000 0.251 0.000 0.886 551 D CB 1.353 42.246 40.800 0.157 0.000 1.120 551 D HN 0.699 nan 8.370 nan 0.000 0.482 552 A N 4.676 127.671 122.820 0.291 0.000 1.958 552 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 552 A C 1.984 179.722 177.584 0.255 0.000 1.178 552 A CA 2.039 54.294 52.037 0.363 0.000 0.642 552 A CB -0.547 18.471 19.000 0.030 0.000 0.816 552 A HN 0.632 nan 8.150 nan 0.000 0.453 553 K N 0.177 120.667 120.400 0.150 0.000 1.965 553 K HA -0.211 4.109 4.320 -0.000 0.000 0.218 553 K C 2.022 178.686 176.600 0.107 0.000 1.048 553 K CA 2.251 58.599 56.287 0.102 0.000 0.960 553 K CB -0.563 31.977 32.500 0.068 0.000 0.732 553 K HN 0.544 nan 8.250 nan 0.000 0.444 554 E N -0.708 119.559 120.200 0.112 0.000 2.209 554 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 554 E C 1.589 178.251 176.600 0.103 0.000 0.993 554 E CA 1.050 57.508 56.400 0.097 0.000 0.819 554 E CB -0.206 29.558 29.700 0.106 0.000 0.745 554 E HN 0.445 nan 8.360 nan 0.000 0.477 555 A N 0.213 123.132 122.820 0.165 0.000 1.969 555 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 555 A C 2.265 179.871 177.584 0.038 0.000 1.169 555 A CA 1.522 53.648 52.037 0.147 0.000 0.635 555 A CB -0.456 18.738 19.000 0.323 0.000 0.810 555 A HN 0.297 nan 8.150 nan 0.000 0.445 556 S N -1.136 114.601 115.700 0.062 0.000 2.414 556 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 556 S C 2.060 176.643 174.600 -0.029 0.000 1.022 556 S CA 1.172 59.364 58.200 -0.014 0.000 0.958 556 S CB -0.404 62.816 63.200 0.034 0.000 0.797 556 S HN 0.537 nan 8.310 nan 0.000 0.493 557 M N 0.992 120.593 119.600 0.003 0.000 2.067 557 M HA -0.077 4.403 4.480 -0.000 0.000 0.260 557 M C 2.308 178.595 176.300 -0.023 0.000 1.069 557 M CA 1.436 56.733 55.300 -0.005 0.000 1.117 557 M CB -0.483 32.123 32.600 0.011 0.000 1.334 557 M HN 0.234 nan 8.290 nan 0.000 0.407 558 E N -0.287 119.902 120.200 -0.019 0.000 2.058 558 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 558 E C 1.776 178.334 176.600 -0.070 0.000 0.997 558 E CA 1.715 58.094 56.400 -0.035 0.000 0.801 558 E CB -0.250 29.434 29.700 -0.026 0.000 0.746 558 E HN 0.709 nan 8.360 nan 0.000 0.450 559 G N 0.445 109.178 108.800 -0.111 0.000 2.254 559 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.225 559 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.225 559 G C 0.395 175.157 174.900 -0.230 0.000 1.003 559 G CA 0.459 45.454 45.100 -0.176 0.000 0.622 559 G HN 0.280 nan 8.290 nan 0.000 0.507 560 I N -1.180 119.301 120.570 -0.149 0.000 3.239 560 I HA 0.920 5.090 4.170 -0.000 0.000 0.314 560 I C 0.067 176.131 176.117 -0.087 0.000 1.126 560 I CA -1.923 59.311 61.300 -0.110 0.000 0.973 560 I CB 1.725 39.668 38.000 -0.096 0.000 1.252 560 I HN 0.863 nan 8.210 nan 0.000 0.463 561 V N -1.661 118.177 119.914 -0.126 0.000 2.823 561 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 561 V C -0.560 175.296 176.094 -0.397 0.000 1.072 561 V CA -0.328 61.734 62.300 -0.396 0.000 0.937 561 V CB 1.522 32.939 31.823 -0.677 0.000 1.013 561 V HN 0.892 nan 8.190 nan 0.000 0.430 562 T N 5.796 120.094 114.554 -0.427 0.000 2.815 562 T HA 0.591 4.941 4.350 -0.000 0.000 0.289 562 T C -0.061 174.511 174.700 -0.214 0.000 1.000 562 T CA -0.226 61.723 62.100 -0.252 0.000 0.958 562 T CB 0.807 69.606 68.868 -0.116 0.000 0.944 562 T HN 0.929 nan 8.240 nan 0.000 0.442 563 I N 2.197 122.568 120.570 -0.332 0.000 2.428 563 I HA 0.778 4.948 4.170 -0.000 0.000 0.289 563 I C 0.204 176.049 176.117 -0.453 0.000 1.019 563 I CA -0.876 60.096 61.300 -0.547 0.000 1.351 563 I CB 0.777 38.192 38.000 -0.975 0.000 1.412 563 I HN 0.362 nan 8.210 nan 0.000 0.513 564 V N 1.640 121.316 119.914 -0.396 0.000 3.181 564 V HA 0.926 5.046 4.120 -0.000 0.000 0.314 564 V C 0.754 176.749 176.094 -0.165 0.000 1.173 564 V CA -0.133 62.040 62.300 -0.211 0.000 1.052 564 V CB 0.862 32.636 31.823 -0.082 0.000 1.123 564 V HN 1.302 nan 8.190 nan 0.000 0.454 565 G N 0.328 109.081 108.800 -0.078 0.000 2.160 565 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.251 565 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.251 565 G C -0.174 174.714 174.900 -0.020 0.000 1.008 565 G CA 0.576 45.663 45.100 -0.023 0.000 0.724 565 G HN 0.975 nan 8.290 nan 0.000 0.514 566 L N -1.093 120.079 121.223 -0.085 0.000 2.468 566 L HA 0.551 4.890 4.340 -0.000 0.000 0.254 566 L C 0.961 177.885 176.870 0.089 0.000 1.171 566 L CA -0.466 54.322 54.840 -0.088 0.000 0.809 566 L CB 0.518 42.390 42.059 -0.311 0.000 1.155 566 L HN 0.024 nan 8.230 nan 0.000 0.473 567 K N 0.718 121.275 120.400 0.261 0.000 2.207 567 K HA 0.422 4.742 4.320 -0.000 0.000 0.255 567 K C -2.470 174.258 176.600 0.213 0.000 0.941 567 K CA -1.804 54.609 56.287 0.209 0.000 0.825 567 K CB 1.571 34.188 32.500 0.195 0.000 1.119 567 K HN 0.199 nan 8.250 nan 0.000 0.430 568 P HA -0.041 nan 4.420 nan 0.000 0.269 568 P C -0.924 176.433 177.300 0.094 0.000 1.209 568 P CA 0.302 63.469 63.100 0.111 0.000 0.776 568 P CB 0.328 32.071 31.700 0.072 0.000 0.876 569 E N -1.290 118.964 120.200 0.090 0.000 2.360 569 E HA -0.185 4.165 4.350 -0.000 0.000 0.238 569 E C -0.631 175.977 176.600 0.013 0.000 1.186 569 E CA 0.745 57.175 56.400 0.050 0.000 0.719 569 E CB -1.662 28.055 29.700 0.029 0.000 1.236 569 E HN 0.429 nan 8.360 nan 0.000 0.386 570 T N -0.008 114.561 114.554 0.024 0.000 2.887 570 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 570 T C -0.031 174.501 174.700 -0.281 0.000 1.021 570 T CA -0.647 61.353 62.100 -0.165 0.000 1.000 570 T CB 1.890 70.616 68.868 -0.236 0.000 1.034 570 T HN -0.077 nan 8.240 nan 0.000 0.467 571 T N 3.052 117.344 114.554 -0.437 0.000 2.744 571 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 571 T C -1.008 173.287 174.700 -0.675 0.000 0.957 571 T CA -0.263 61.594 62.100 -0.406 0.000 1.002 571 T CB 0.044 68.763 68.868 -0.248 0.000 0.919 571 T HN 0.386 nan 8.240 nan 0.000 0.468 572 Y N 0.742 120.687 120.300 -0.591 0.000 2.630 572 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 572 Y C 0.173 175.735 175.900 -0.563 0.000 1.051 572 Y CA -1.348 56.379 58.100 -0.621 0.000 1.121 572 Y CB 1.617 39.590 38.460 -0.812 0.000 1.299 572 Y HN 0.698 nan 8.280 nan 0.000 0.498 573 A N 1.078 123.875 122.820 -0.038 0.000 2.356 573 A HA 0.742 5.062 4.320 -0.000 0.000 0.310 573 A C -1.764 176.076 177.584 0.426 0.000 1.075 573 A CA -0.735 51.382 52.037 0.134 0.000 0.746 573 A CB 1.420 20.467 19.000 0.079 0.000 1.221 573 A HN 0.573 nan 8.150 nan 0.000 0.443 574 V N 3.755 123.962 119.914 0.489 0.000 2.789 574 V HA 0.911 5.031 4.120 -0.000 0.000 0.311 574 V C -0.807 175.472 176.094 0.308 0.000 1.073 574 V CA -0.668 61.938 62.300 0.511 0.000 0.921 574 V CB 1.940 34.065 31.823 0.503 0.000 1.009 574 V HN 1.180 nan 8.190 nan 0.000 0.426 575 R N 5.373 125.993 120.500 0.199 0.000 2.740 575 R HA 0.810 5.150 4.340 -0.000 0.000 0.273 575 R C -2.108 174.153 176.300 -0.065 0.000 0.998 575 R CA -0.970 55.137 56.100 0.013 0.000 0.900 575 R CB 1.968 32.203 30.300 -0.107 0.000 1.223 575 R HN 0.580 nan 8.270 nan 0.000 0.466 576 L N 1.072 122.223 121.223 -0.120 0.000 2.333 576 L HA 0.915 5.255 4.340 -0.000 0.000 0.269 576 L C -0.574 176.242 176.870 -0.090 0.000 1.010 576 L CA -1.054 53.684 54.840 -0.169 0.000 0.818 576 L CB 2.276 44.089 42.059 -0.410 0.000 1.306 576 L HN 0.951 nan 8.230 nan 0.000 0.430 577 A N 1.274 124.084 122.820 -0.017 0.000 2.486 577 A HA 0.903 5.223 4.320 -0.000 0.000 0.300 577 A C -1.132 176.573 177.584 0.201 0.000 1.048 577 A CA -0.496 51.573 52.037 0.053 0.000 0.696 577 A CB 1.780 20.770 19.000 -0.016 0.000 1.278 577 A HN 0.727 nan 8.150 nan 0.000 0.405 578 A N 1.174 124.101 122.820 0.178 0.000 2.304 578 A HA 0.704 5.024 4.320 -0.000 0.000 0.323 578 A C -0.772 176.841 177.584 0.048 0.000 1.195 578 A CA -0.395 51.697 52.037 0.093 0.000 0.826 578 A CB 0.703 19.748 19.000 0.075 0.000 1.184 578 A HN 1.628 nan 8.150 nan 0.000 0.496 579 L N 2.822 124.055 121.223 0.016 0.000 2.331 579 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 579 L C 0.021 176.857 176.870 -0.056 0.000 1.022 579 L CA -0.104 54.754 54.840 0.029 0.000 0.812 579 L CB 1.403 43.513 42.059 0.085 0.000 1.257 579 L HN 1.004 nan 8.230 nan 0.000 0.435 580 N N 0.911 119.586 118.700 -0.042 0.000 3.506 580 N HA 0.394 5.134 4.740 -0.000 0.000 0.331 580 N C 0.579 176.061 175.510 -0.047 0.000 1.631 580 N CA -0.526 52.493 53.050 -0.053 0.000 0.786 580 N CB 0.472 38.937 38.487 -0.037 0.000 2.023 580 N HN 0.511 nan 8.380 nan 0.000 0.621 581 G N 0.369 109.145 108.800 -0.040 0.000 2.476 581 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 581 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 581 G C 1.160 176.043 174.900 -0.028 0.000 1.164 581 G CA 1.068 46.146 45.100 -0.036 0.000 0.768 581 G HN 0.426 nan 8.290 nan 0.000 0.560 582 K N 0.711 121.099 120.400 -0.019 0.000 1.983 582 K HA 0.138 4.457 4.320 -0.000 0.000 0.225 582 K C 1.361 177.955 176.600 -0.009 0.000 1.030 582 K CA 1.303 57.583 56.287 -0.011 0.000 1.027 582 K CB -1.186 31.311 32.500 -0.005 0.000 0.757 582 K HN 0.419 nan 8.250 nan 0.000 0.444 583 G N -0.626 108.174 108.800 0.000 0.000 2.782 583 G HA2 0.424 4.384 3.960 -0.000 0.000 0.304 583 G HA3 0.424 4.384 3.960 -0.000 0.000 0.304 583 G C -1.629 173.291 174.900 0.033 0.000 1.315 583 G CA -0.786 44.322 45.100 0.013 0.000 0.791 583 G HN 0.136 nan 8.290 nan 0.000 0.519 584 L N 1.905 123.166 121.223 0.064 0.000 2.418 584 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 584 L C 1.301 178.205 176.870 0.055 0.000 1.135 584 L CA 0.602 55.501 54.840 0.098 0.000 0.870 584 L CB 0.326 42.470 42.059 0.141 0.000 1.154 584 L HN 0.752 nan 8.230 nan 0.000 0.462 585 G N 3.659 112.491 108.800 0.053 0.000 2.486 585 G HA2 0.079 4.039 3.960 -0.000 0.000 0.272 585 G HA3 0.079 4.039 3.960 -0.000 0.000 0.272 585 G C -0.366 174.547 174.900 0.022 0.000 1.426 585 G CA -0.534 44.587 45.100 0.035 0.000 1.058 585 G HN 0.698 nan 8.290 nan 0.000 0.531 586 E N -0.819 119.393 120.200 0.019 0.000 2.383 586 E HA 0.236 4.586 4.350 -0.000 0.000 0.264 586 E C 0.401 176.998 176.600 -0.005 0.000 1.050 586 E CA -0.353 56.049 56.400 0.003 0.000 0.896 586 E CB 0.499 30.204 29.700 0.009 0.000 0.982 586 E HN 0.389 nan 8.360 nan 0.000 0.424 587 I N 0.748 121.295 120.570 -0.038 0.000 2.440 587 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 587 I C 0.271 176.358 176.117 -0.050 0.000 0.995 587 I CA -0.888 60.371 61.300 -0.069 0.000 1.306 587 I CB 1.577 39.490 38.000 -0.145 0.000 1.407 587 I HN 0.388 nan 8.210 nan 0.000 0.501 588 S N 4.429 120.101 115.700 -0.047 0.000 2.624 588 S HA 0.630 5.100 4.470 -0.000 0.000 0.263 588 S C 0.441 175.029 174.600 -0.020 0.000 1.287 588 S CA -0.468 57.720 58.200 -0.020 0.000 0.990 588 S CB 1.164 64.354 63.200 -0.017 0.000 0.950 588 S HN 1.062 nan 8.310 nan 0.000 0.561 589 A N 0.882 123.708 122.820 0.010 0.000 2.448 589 A HA 0.574 4.894 4.320 -0.000 0.000 0.239 589 A C 0.719 178.334 177.584 0.051 0.000 1.080 589 A CA -0.111 51.943 52.037 0.028 0.000 0.779 589 A CB -0.767 18.257 19.000 0.039 0.000 1.026 589 A HN 1.592 nan 8.150 nan 0.000 0.499 590 A N 0.883 123.758 122.820 0.091 0.000 2.363 590 A HA 0.547 4.867 4.320 -0.000 0.000 0.270 590 A C 0.469 178.144 177.584 0.151 0.000 1.121 590 A CA 0.182 52.315 52.037 0.161 0.000 0.800 590 A CB 0.250 19.401 19.000 0.252 0.000 1.052 590 A HN 1.117 nan 8.150 nan 0.000 0.493 591 S N 1.089 116.902 115.700 0.188 0.000 2.449 591 S HA 0.402 4.872 4.470 -0.000 0.000 0.310 591 S C -0.474 174.282 174.600 0.261 0.000 1.096 591 S CA -0.510 57.802 58.200 0.187 0.000 1.095 591 S CB 0.698 63.999 63.200 0.168 0.000 1.007 591 S HN 0.745 nan 8.310 nan 0.000 0.474 592 E N 3.079 123.400 120.200 0.202 0.000 2.204 592 E HA 0.638 4.988 4.350 -0.000 0.000 0.276 592 E C -1.049 175.704 176.600 0.255 0.000 0.974 592 E CA -0.616 55.881 56.400 0.162 0.000 0.815 592 E CB 0.954 30.690 29.700 0.060 0.000 1.119 592 E HN 0.585 nan 8.360 nan 0.000 0.393 593 F N 0.575 120.571 119.950 0.078 0.000 2.711 593 F HA 0.580 5.107 4.527 -0.000 0.000 0.313 593 F C -1.454 174.396 175.800 0.083 0.000 1.141 593 F CA -1.221 56.814 58.000 0.058 0.000 0.941 593 F CB 1.239 40.261 39.000 0.037 0.000 1.349 593 F HN 0.143 nan 8.300 nan 0.000 0.464 594 K N 1.860 122.428 120.400 0.281 0.000 2.545 594 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 594 K C -0.636 176.125 176.600 0.268 0.000 0.948 594 K CA -0.529 55.855 56.287 0.163 0.000 0.827 594 K CB 1.722 34.261 32.500 0.064 0.000 1.128 594 K HN 0.998 nan 8.250 nan 0.000 0.429 595 T N 0.690 115.438 114.554 0.323 0.000 2.795 595 T HA 0.042 4.392 4.350 -0.000 0.000 0.314 595 T C 0.445 175.237 174.700 0.154 0.000 1.069 595 T CA -0.245 62.016 62.100 0.268 0.000 1.071 595 T CB 0.653 69.703 68.868 0.303 0.000 0.988 595 T HN 0.587 nan 8.240 nan 0.000 0.543 596 Q N 1.352 121.227 119.800 0.125 0.000 2.237 596 Q HA 0.435 4.775 4.340 -0.000 0.000 0.219 596 Q C -2.142 173.909 176.000 0.085 0.000 0.999 596 Q CA -2.094 53.765 55.803 0.094 0.000 0.959 596 Q CB 0.658 29.455 28.738 0.098 0.000 1.173 596 Q HN 0.577 nan 8.270 nan 0.000 0.527 597 P HA 0.142 nan 4.420 nan 0.000 0.284 597 P C -0.941 176.386 177.300 0.045 0.000 1.287 597 P CA -0.441 62.689 63.100 0.050 0.000 0.824 597 P CB 0.949 32.671 31.700 0.037 0.000 1.180 598 V N -1.206 118.728 119.914 0.033 0.000 2.539 598 V HA 0.627 4.747 4.120 -0.000 0.000 0.292 598 V C 0.249 176.352 176.094 0.014 0.000 1.045 598 V CA -0.607 61.707 62.300 0.022 0.000 0.945 598 V CB 0.810 32.641 31.823 0.014 0.000 0.993 598 V HN 0.494 nan 8.190 nan 0.000 0.464 599 R N 1.526 122.030 120.500 0.008 0.000 2.950 599 R HA 0.577 4.917 4.340 -0.000 0.000 0.253 599 R C -0.751 175.545 176.300 -0.007 0.000 1.168 599 R CA -0.978 55.125 56.100 0.004 0.000 1.014 599 R CB 1.578 31.883 30.300 0.008 0.000 1.228 599 R HN 0.820 nan 8.270 nan 0.000 0.487 600 E N 1.464 121.659 120.200 -0.008 0.000 2.374 600 E HA 0.182 4.531 4.350 -0.000 0.000 0.260 600 E C -2.214 174.372 176.600 -0.024 0.000 1.101 600 E CA -1.703 54.687 56.400 -0.017 0.000 0.907 600 E CB 0.265 29.959 29.700 -0.011 0.000 1.014 600 E HN 0.196 nan 8.360 nan 0.000 0.427 601 P HA 0.036 nan 4.420 nan 0.000 0.272 601 P C -0.751 176.533 177.300 -0.027 0.000 1.240 601 P CA -0.109 62.965 63.100 -0.044 0.000 0.791 601 P CB 0.652 32.306 31.700 -0.076 0.000 0.978 602 S N -0.170 115.520 115.700 -0.018 0.000 2.646 602 S HA 0.577 5.047 4.470 -0.000 0.000 0.276 602 S C -0.007 174.592 174.600 -0.001 0.000 1.222 602 S CA -0.509 57.687 58.200 -0.006 0.000 1.014 602 S CB 0.702 63.901 63.200 -0.000 0.000 0.991 602 S HN 0.550 nan 8.310 nan 0.000 0.533 603 A N 3.288 126.107 122.820 -0.001 0.000 2.407 603 A HA 0.551 4.871 4.320 -0.000 0.000 0.248 603 A C -2.170 175.425 177.584 0.018 0.000 1.082 603 A CA -1.208 50.827 52.037 -0.004 0.000 0.785 603 A CB -0.387 18.598 19.000 -0.024 0.000 1.020 603 A HN 0.540 nan 8.150 nan 0.000 0.489 604 P HA 0.271 nan 4.420 nan 0.000 0.278 604 P C -0.877 176.417 177.300 -0.010 0.000 1.258 604 P CA -0.465 62.647 63.100 0.020 0.000 0.811 604 P CB 0.851 32.562 31.700 0.018 0.000 1.063 605 K N 1.085 121.475 120.400 -0.016 0.000 2.174 605 K HA 0.438 4.758 4.320 -0.000 0.000 0.275 605 K C -0.187 176.395 176.600 -0.030 0.000 1.015 605 K CA -0.576 55.711 56.287 -0.001 0.000 0.933 605 K CB 0.524 33.028 32.500 0.007 0.000 1.025 605 K HN 0.436 nan 8.250 nan 0.000 0.463 606 L N 2.256 123.481 121.223 0.003 0.000 2.322 606 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 606 L C -0.093 176.735 176.870 -0.069 0.000 1.014 606 L CA -0.567 54.233 54.840 -0.067 0.000 0.815 606 L CB 1.489 43.526 42.059 -0.036 0.000 1.247 606 L HN 0.665 nan 8.230 nan 0.000 0.421 607 E N 2.115 122.199 120.200 -0.194 0.000 2.199 607 E HA 0.529 4.879 4.350 -0.000 0.000 0.265 607 E C -0.541 175.834 176.600 -0.374 0.000 0.882 607 E CA -0.666 55.643 56.400 -0.152 0.000 0.759 607 E CB 1.979 31.634 29.700 -0.075 0.000 1.148 607 E HN 0.714 nan 8.360 nan 0.000 0.412 608 G N 2.913 111.514 108.800 -0.332 0.000 2.420 608 G HA2 0.339 4.299 3.960 -0.000 0.000 0.284 608 G HA3 0.339 4.299 3.960 -0.000 0.000 0.284 608 G C -0.974 173.854 174.900 -0.121 0.000 1.177 608 G CA -0.270 44.598 45.100 -0.386 0.000 0.841 608 G HN 0.528 nan 8.290 nan 0.000 0.527 609 Q N 0.881 120.580 119.800 -0.169 0.000 2.320 609 Q HA 0.296 4.636 4.340 -0.000 0.000 0.272 609 Q C -0.375 175.545 176.000 -0.133 0.000 1.023 609 Q CA -0.872 54.861 55.803 -0.117 0.000 0.855 609 Q CB 1.892 30.548 28.738 -0.137 0.000 1.367 609 Q HN 0.606 nan 8.270 nan 0.000 0.406 610 R N 1.371 121.821 120.500 -0.083 0.000 2.538 610 R HA 0.043 4.383 4.340 -0.000 0.000 0.273 610 R C 0.502 176.735 176.300 -0.113 0.000 0.967 610 R CA 1.223 57.276 56.100 -0.079 0.000 1.101 610 R CB 0.183 30.460 30.300 -0.040 0.000 0.908 610 R HN 0.743 nan 8.270 nan 0.000 0.411 611 G N 0.816 109.544 108.800 -0.121 0.000 2.525 611 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.287 611 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.287 611 G C 0.581 175.432 174.900 -0.080 0.000 1.350 611 G CA -0.333 44.689 45.100 -0.129 0.000 1.039 611 G HN 0.821 nan 8.290 nan 0.000 0.513 612 E N -1.234 118.926 120.200 -0.068 0.000 2.435 612 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 612 E C -0.604 175.996 176.600 0.001 0.000 1.029 612 E CA 0.386 56.766 56.400 -0.033 0.000 0.865 612 E CB 0.143 29.824 29.700 -0.031 0.000 0.833 612 E HN 0.300 nan 8.360 nan 0.000 0.510 613 D N -0.085 120.313 120.400 -0.003 0.000 2.575 613 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 613 D C 0.601 176.920 176.300 0.032 0.000 1.075 613 D CA -0.395 53.641 54.000 0.059 0.000 0.860 613 D CB 1.660 42.506 40.800 0.077 0.000 1.475 613 D HN 0.104 nan 8.370 nan 0.000 0.474 614 G N 0.973 109.873 108.800 0.167 0.000 2.516 614 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 614 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 614 G C 0.716 175.525 174.900 -0.152 0.000 1.107 614 G CA 0.583 45.778 45.100 0.159 0.000 0.747 614 G HN 0.686 nan 8.290 nan 0.000 0.567 615 N N -1.099 117.277 118.700 -0.540 0.000 2.453 615 N HA 0.286 5.026 4.740 -0.000 0.000 0.270 615 N C -0.101 175.176 175.510 -0.388 0.000 1.195 615 N CA -0.007 52.592 53.050 -0.752 0.000 0.902 615 N CB 0.631 38.140 38.487 -1.631 0.000 1.186 615 N HN 0.226 nan 8.380 nan 0.000 0.510 616 S N -0.110 115.441 115.700 -0.247 0.000 2.638 616 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 616 S C -0.971 173.473 174.600 -0.261 0.000 1.157 616 S CA -0.868 57.189 58.200 -0.238 0.000 0.826 616 S CB 2.161 65.245 63.200 -0.193 0.000 1.139 616 S HN 0.249 nan 8.310 nan 0.000 0.474 617 I N 0.090 120.448 120.570 -0.353 0.000 2.827 617 I HA 0.599 4.768 4.170 -0.000 0.000 0.298 617 I C -1.777 174.116 176.117 -0.372 0.000 1.235 617 I CA -0.698 60.342 61.300 -0.433 0.000 1.021 617 I CB 2.172 39.660 38.000 -0.853 0.000 1.259 617 I HN 0.900 nan 8.210 nan 0.000 0.427 618 K N 5.820 126.024 120.400 -0.326 0.000 2.274 618 K HA 0.668 4.988 4.320 -0.000 0.000 0.262 618 K C -1.908 174.491 176.600 -0.335 0.000 0.961 618 K CA -0.558 55.554 56.287 -0.291 0.000 0.833 618 K CB 1.836 34.182 32.500 -0.257 0.000 1.102 618 K HN 0.416 nan 8.250 nan 0.000 0.436 619 V N 4.649 124.376 119.914 -0.312 0.000 2.326 619 V HA 0.230 4.350 4.120 -0.000 0.000 0.281 619 V C -0.683 175.285 176.094 -0.209 0.000 1.015 619 V CA -0.964 61.116 62.300 -0.368 0.000 0.823 619 V CB 1.048 32.639 31.823 -0.388 0.000 1.009 619 V HN 0.840 nan 8.190 nan 0.000 0.436 620 N N 4.809 123.407 118.700 -0.170 0.000 2.499 620 N HA 0.540 5.280 4.740 -0.000 0.000 0.281 620 N C -0.874 174.556 175.510 -0.134 0.000 1.098 620 N CA -0.568 52.466 53.050 -0.027 0.000 0.979 620 N CB 1.259 39.752 38.487 0.010 0.000 1.121 620 N HN 0.526 nan 8.380 nan 0.000 0.466 621 L N 3.168 124.281 121.223 -0.183 0.000 2.275 621 L HA 0.430 4.770 4.340 -0.000 0.000 0.288 621 L C -0.242 176.521 176.870 -0.179 0.000 1.046 621 L CA -0.519 54.176 54.840 -0.241 0.000 0.805 621 L CB 0.858 42.664 42.059 -0.421 0.000 1.193 621 L HN 0.449 nan 8.230 nan 0.000 0.426 622 I N 3.766 124.262 120.570 -0.123 0.000 2.310 622 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 622 I C 0.189 176.269 176.117 -0.061 0.000 1.073 622 I CA -0.687 60.566 61.300 -0.078 0.000 1.216 622 I CB 0.874 38.846 38.000 -0.046 0.000 1.415 622 I HN 0.526 nan 8.210 nan 0.000 0.480 623 K N 4.965 125.331 120.400 -0.057 0.000 2.518 623 K HA 0.114 4.434 4.320 -0.000 0.000 0.276 623 K C -0.165 176.436 176.600 0.001 0.000 0.974 623 K CA 0.506 56.791 56.287 -0.004 0.000 0.986 623 K CB 0.455 32.962 32.500 0.011 0.000 0.901 623 K HN 0.479 nan 8.250 nan 0.000 0.497 624 Q N 0.647 120.460 119.800 0.021 0.000 2.683 624 Q HA 0.142 4.482 4.340 -0.000 0.000 0.302 624 Q C -1.174 174.822 176.000 -0.006 0.000 1.042 624 Q CA -1.136 54.669 55.803 0.003 0.000 0.773 624 Q CB 1.193 29.936 28.738 0.007 0.000 1.508 624 Q HN 0.592 nan 8.270 nan 0.000 0.459 625 D N 1.825 122.213 120.400 -0.020 0.000 2.662 625 D HA -0.097 4.543 4.640 -0.000 0.000 0.233 625 D C 0.029 176.309 176.300 -0.034 0.000 1.129 625 D CA 0.576 54.555 54.000 -0.034 0.000 0.851 625 D CB 0.457 41.241 40.800 -0.028 0.000 1.152 625 D HN 0.450 nan 8.370 nan 0.000 0.507 626 D N 2.442 122.812 120.400 -0.050 0.000 2.336 626 D HA 0.176 4.816 4.640 -0.000 0.000 0.228 626 D C 1.371 177.638 176.300 -0.054 0.000 1.120 626 D CA 0.179 54.142 54.000 -0.061 0.000 0.839 626 D CB -0.306 40.446 40.800 -0.080 0.000 0.932 626 D HN 0.534 nan 8.370 nan 0.000 0.509 627 G N -0.381 108.395 108.800 -0.040 0.000 2.153 627 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.252 627 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.252 627 G C 1.117 176.005 174.900 -0.020 0.000 0.994 627 G CA 0.227 45.312 45.100 -0.024 0.000 0.698 627 G HN 1.378 nan 8.290 nan 0.000 0.521 628 G N -2.010 106.768 108.800 -0.037 0.000 2.147 628 G HA2 0.166 4.126 3.960 -0.000 0.000 0.244 628 G HA3 0.166 4.126 3.960 -0.000 0.000 0.244 628 G C 0.266 175.150 174.900 -0.028 0.000 1.005 628 G CA 1.442 46.525 45.100 -0.029 0.000 0.713 628 G HN 2.312 nan 8.290 nan 0.000 0.515 629 S N -0.279 115.394 115.700 -0.044 0.000 2.546 629 S HA 0.727 5.196 4.470 -0.000 0.000 0.272 629 S C -2.899 171.660 174.600 -0.068 0.000 1.140 629 S CA -0.850 57.323 58.200 -0.045 0.000 0.920 629 S CB 2.095 65.273 63.200 -0.036 0.000 1.083 629 S HN 0.056 nan 8.310 nan 0.000 0.476 630 P HA 0.135 nan 4.420 nan 0.000 0.265 630 P C -0.599 176.626 177.300 -0.126 0.000 1.187 630 P CA 0.049 63.094 63.100 -0.092 0.000 0.766 630 P CB 0.175 31.825 31.700 -0.083 0.000 0.820 631 I N 3.780 124.254 120.570 -0.160 0.000 2.441 631 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 631 I C 1.694 177.648 176.117 -0.271 0.000 1.049 631 I CA 0.076 61.233 61.300 -0.238 0.000 1.381 631 I CB 0.893 38.691 38.000 -0.336 0.000 1.409 631 I HN 0.414 nan 8.210 nan 0.000 0.523 632 R N 3.740 124.053 120.500 -0.312 0.000 2.156 632 R HA 0.176 4.516 4.340 -0.000 0.000 0.207 632 R C -0.156 175.662 176.300 -0.804 0.000 1.040 632 R CA 0.557 56.363 56.100 -0.489 0.000 1.013 632 R CB 0.319 30.376 30.300 -0.406 0.000 0.931 632 R HN 0.589 nan 8.270 nan 0.000 0.465 633 H N -2.224 116.726 119.070 -0.201 0.000 3.037 633 H HA 0.185 4.741 4.556 -0.000 0.000 0.336 633 H C -1.607 173.540 175.328 -0.302 0.000 1.323 633 H CA -0.789 55.156 56.048 -0.172 0.000 1.159 633 H CB 0.982 30.697 29.762 -0.078 0.000 1.882 633 H HN -0.106 nan 8.280 nan 0.000 0.535 634 Y N 1.221 121.579 120.300 0.097 0.000 2.328 634 Y HA 0.335 4.885 4.550 -0.000 0.000 0.337 634 Y C 0.149 176.063 175.900 0.024 0.000 0.966 634 Y CA -0.556 57.555 58.100 0.019 0.000 1.136 634 Y CB 1.264 39.713 38.460 -0.018 0.000 1.170 634 Y HN 0.249 nan 8.280 nan 0.000 0.470 635 L N 5.209 126.512 121.223 0.132 0.000 2.264 635 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 635 L C -0.792 176.150 176.870 0.121 0.000 1.044 635 L CA -0.840 54.058 54.840 0.096 0.000 0.807 635 L CB 0.735 42.844 42.059 0.083 0.000 1.192 635 L HN 0.287 nan 8.230 nan 0.000 0.425 636 V N 4.035 124.012 119.914 0.106 0.000 2.555 636 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 636 V C -0.108 176.039 176.094 0.089 0.000 1.038 636 V CA -0.726 61.644 62.300 0.116 0.000 0.887 636 V CB 2.065 33.933 31.823 0.074 0.000 0.991 636 V HN 0.746 nan 8.190 nan 0.000 0.434 637 R N 2.789 123.334 120.500 0.075 0.000 2.668 637 R HA 0.642 4.982 4.340 -0.000 0.000 0.272 637 R C -1.808 174.605 176.300 0.189 0.000 1.019 637 R CA -0.820 55.242 56.100 -0.063 0.000 0.894 637 R CB 2.749 32.622 30.300 -0.711 0.000 1.228 637 R HN 0.862 nan 8.270 nan 0.000 0.460 638 Y N -0.700 119.755 120.300 0.258 0.000 2.609 638 Y HA 0.756 5.306 4.550 0.000 0.000 0.342 638 Y C -1.085 175.171 175.900 0.593 0.000 1.058 638 Y CA -1.235 57.163 58.100 0.496 0.000 1.055 638 Y CB 1.938 40.594 38.460 0.328 0.000 1.292 638 Y HN 0.712 nan 8.280 nan 0.000 0.476 639 R N 1.800 122.529 120.500 0.381 0.000 2.692 639 R HA 0.852 5.192 4.340 -0.000 0.000 0.269 639 R C -2.035 174.331 176.300 0.110 0.000 1.030 639 R CA -0.879 55.247 56.100 0.042 0.000 0.882 639 R CB 1.477 31.639 30.300 -0.231 0.000 1.250 639 R HN 1.097 nan 8.270 nan 0.000 0.465 640 A N 3.384 126.168 122.820 -0.060 0.000 2.301 640 A HA 0.447 4.767 4.320 -0.000 0.000 0.298 640 A C 0.406 177.803 177.584 -0.311 0.000 1.185 640 A CA -0.887 50.936 52.037 -0.357 0.000 0.830 640 A CB 0.444 19.200 19.000 -0.408 0.000 1.112 640 A HN 0.635 nan 8.150 nan 0.000 0.508 641 L N 2.346 123.368 121.223 -0.336 0.000 2.554 641 L HA 0.019 4.359 4.340 -0.000 0.000 0.293 641 L C 1.526 178.260 176.870 -0.226 0.000 1.252 641 L CA 1.325 56.011 54.840 -0.258 0.000 0.862 641 L CB 0.282 42.204 42.059 -0.227 0.000 1.113 641 L HN 1.528 nan 8.230 nan 0.000 0.510 642 S N 0.017 115.599 115.700 -0.196 0.000 2.765 642 S HA -0.167 4.303 4.470 -0.000 0.000 0.266 642 S C 0.061 174.563 174.600 -0.162 0.000 1.302 642 S CA 0.945 59.050 58.200 -0.159 0.000 1.274 642 S CB -1.206 61.913 63.200 -0.135 0.000 1.559 642 S HN 0.716 nan 8.310 nan 0.000 0.658 643 S N 0.533 116.111 115.700 -0.202 0.000 2.632 643 S HA 0.745 5.214 4.470 -0.000 0.000 0.289 643 S C -0.588 173.853 174.600 -0.266 0.000 1.115 643 S CA -0.589 57.495 58.200 -0.192 0.000 0.889 643 S CB 1.849 64.951 63.200 -0.164 0.000 1.116 643 S HN 0.551 nan 8.310 nan 0.000 0.486 644 E N -0.001 120.065 120.200 -0.222 0.000 2.351 644 E HA 0.323 4.673 4.350 -0.000 0.000 0.255 644 E C -1.034 175.423 176.600 -0.240 0.000 1.188 644 E CA -0.526 55.712 56.400 -0.270 0.000 0.940 644 E CB 0.362 29.982 29.700 -0.134 0.000 1.094 644 E HN 0.535 nan 8.360 nan 0.000 0.474 645 W N 1.560 122.797 121.300 -0.104 0.000 2.170 645 W HA 0.095 4.755 4.660 -0.000 0.000 0.342 645 W C 0.831 177.257 176.519 -0.154 0.000 1.294 645 W CA -0.191 57.068 57.345 -0.143 0.000 1.246 645 W CB 0.412 29.760 29.460 -0.186 0.000 1.156 645 W HN 0.244 nan 8.180 nan 0.000 0.572 646 K N 2.437 122.902 120.400 0.109 0.000 2.148 646 K HA 0.285 4.605 4.320 -0.000 0.000 0.239 646 K C -2.182 174.430 176.600 0.019 0.000 1.018 646 K CA -1.705 54.565 56.287 -0.028 0.000 0.923 646 K CB -0.134 32.227 32.500 -0.231 0.000 1.117 646 K HN 0.034 nan 8.250 nan 0.000 0.477 647 P HA -0.094 nan 4.420 nan 0.000 0.258 647 P C -0.845 176.469 177.300 0.022 0.000 1.187 647 P CA 0.397 63.509 63.100 0.019 0.000 0.767 647 P CB 0.275 31.991 31.700 0.027 0.000 0.770 648 E N 3.668 123.856 120.200 -0.019 0.000 2.502 648 E HA 0.007 4.357 4.350 -0.000 0.000 0.261 648 E C -0.553 176.049 176.600 0.003 0.000 0.974 648 E CA 0.062 56.440 56.400 -0.035 0.000 0.936 648 E CB 0.207 29.863 29.700 -0.073 0.000 0.926 648 E HN 0.345 nan 8.360 nan 0.000 0.459 649 I N 4.865 125.449 120.570 0.024 0.000 2.378 649 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 649 I C 0.195 176.323 176.117 0.019 0.000 0.992 649 I CA -0.702 60.616 61.300 0.030 0.000 1.154 649 I CB 1.547 39.579 38.000 0.053 0.000 1.315 649 I HN 0.410 nan 8.210 nan 0.000 0.448 650 R N 6.435 126.931 120.500 -0.007 0.000 2.312 650 R HA 0.750 5.090 4.340 -0.000 0.000 0.311 650 R C -1.068 175.255 176.300 0.038 0.000 1.004 650 R CA -0.555 55.531 56.100 -0.023 0.000 0.902 650 R CB 1.463 31.675 30.300 -0.146 0.000 1.073 650 R HN 0.521 nan 8.270 nan 0.000 0.457 651 L N 3.763 125.052 121.223 0.110 0.000 2.333 651 L HA 0.587 4.927 4.340 -0.000 0.000 0.263 651 L C -2.330 174.662 176.870 0.204 0.000 1.014 651 L CA -2.649 52.272 54.840 0.135 0.000 0.820 651 L CB 2.298 44.427 42.059 0.117 0.000 1.352 651 L HN 0.341 nan 8.230 nan 0.000 0.421 652 P HA 0.063 nan 4.420 nan 0.000 0.272 652 P C 0.387 177.769 177.300 0.137 0.000 1.240 652 P CA -0.413 62.756 63.100 0.114 0.000 0.791 652 P CB 0.705 32.444 31.700 0.064 0.000 0.978 653 S N 0.101 115.821 115.700 0.034 0.000 2.442 653 S HA -0.083 4.387 4.470 -0.000 0.000 0.236 653 S C 1.914 176.604 174.600 0.150 0.000 1.007 653 S CA 1.192 59.422 58.200 0.049 0.000 0.965 653 S CB -1.490 61.661 63.200 -0.082 0.000 0.773 653 S HN 0.590 nan 8.310 nan 0.000 0.504 654 G N 0.807 109.649 108.800 0.070 0.000 2.920 654 G HA2 0.202 4.162 3.960 -0.000 0.000 0.208 654 G HA3 0.202 4.162 3.960 -0.000 0.000 0.208 654 G C 0.303 175.195 174.900 -0.014 0.000 1.159 654 G CA -0.196 44.919 45.100 0.024 0.000 0.784 654 G HN 0.500 nan 8.290 nan 0.000 0.535 655 S N 0.883 116.592 115.700 0.014 0.000 2.552 655 S HA 0.132 4.602 4.470 -0.000 0.000 0.289 655 S C 0.430 174.876 174.600 -0.258 0.000 1.304 655 S CA -0.018 58.123 58.200 -0.097 0.000 1.063 655 S CB 1.195 64.362 63.200 -0.054 0.000 0.848 655 S HN 0.281 nan 8.310 nan 0.000 0.499 656 D N 0.062 120.230 120.400 -0.387 0.000 2.473 656 D HA 0.127 4.767 4.640 -0.000 0.000 0.242 656 D C 0.100 175.907 176.300 -0.822 0.000 1.106 656 D CA 0.496 54.112 54.000 -0.641 0.000 0.854 656 D CB 0.433 40.756 40.800 -0.796 0.000 1.192 656 D HN 0.565 nan 8.370 nan 0.000 0.503 657 H N -0.727 118.244 119.070 -0.165 0.000 2.977 657 H HA 0.534 5.090 4.556 -0.000 0.000 0.350 657 H C -1.037 174.191 175.328 -0.166 0.000 1.238 657 H CA -0.746 55.198 56.048 -0.174 0.000 1.124 657 H CB 2.376 32.049 29.762 -0.147 0.000 1.866 657 H HN -0.241 nan 8.280 nan 0.000 0.550 658 V N 2.433 122.324 119.914 -0.039 0.000 2.524 658 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 658 V C -1.129 174.884 176.094 -0.134 0.000 1.035 658 V CA -0.635 61.611 62.300 -0.090 0.000 0.867 658 V CB 1.557 33.314 31.823 -0.109 0.000 1.004 658 V HN 0.676 nan 8.190 nan 0.000 0.426 659 M N 8.038 127.560 119.600 -0.131 0.000 2.149 659 M HA 0.634 5.114 4.480 -0.000 0.000 0.342 659 M C -1.661 174.510 176.300 -0.214 0.000 1.068 659 M CA -0.035 55.161 55.300 -0.173 0.000 0.991 659 M CB 1.218 33.738 32.600 -0.134 0.000 1.596 659 M HN 0.575 nan 8.290 nan 0.000 0.439 660 L N 6.005 127.057 121.223 -0.286 0.000 2.294 660 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 660 L C -0.220 176.469 176.870 -0.300 0.000 1.015 660 L CA -0.526 54.095 54.840 -0.365 0.000 0.831 660 L CB 1.126 42.870 42.059 -0.525 0.000 1.217 660 L HN 0.702 nan 8.230 nan 0.000 0.420 661 K N 1.097 121.358 120.400 -0.231 0.000 2.258 661 K HA 0.535 4.855 4.320 -0.000 0.000 0.236 661 K C 0.285 176.798 176.600 -0.146 0.000 1.008 661 K CA -0.834 55.349 56.287 -0.173 0.000 0.869 661 K CB 1.797 34.230 32.500 -0.112 0.000 1.171 661 K HN 0.465 nan 8.250 nan 0.000 0.447 662 S N 0.260 115.885 115.700 -0.124 0.000 3.706 662 S HA -0.147 4.323 4.470 -0.000 0.000 0.363 662 S C 0.030 174.575 174.600 -0.093 0.000 0.999 662 S CA 0.256 58.407 58.200 -0.082 0.000 1.143 662 S CB -1.720 61.470 63.200 -0.017 0.000 0.902 662 S HN 0.404 nan 8.310 nan 0.000 0.476 663 L N 0.553 121.662 121.223 -0.191 0.000 2.488 663 L HA 0.438 4.778 4.340 -0.000 0.000 0.249 663 L C 0.954 177.755 176.870 -0.116 0.000 1.151 663 L CA -0.837 53.916 54.840 -0.144 0.000 0.806 663 L CB 0.274 42.156 42.059 -0.294 0.000 1.261 663 L HN 0.159 nan 8.230 nan 0.000 0.484 664 D N -1.029 119.446 120.400 0.126 0.000 2.313 664 D HA 0.155 4.795 4.640 -0.000 0.000 0.247 664 D C -0.743 175.534 176.300 -0.038 0.000 1.094 664 D CA -0.092 53.959 54.000 0.085 0.000 0.925 664 D CB 0.958 41.872 40.800 0.189 0.000 1.188 664 D HN 0.166 nan 8.370 nan 0.000 0.430 665 W N 0.387 121.772 121.300 0.142 0.000 2.215 665 W HA 0.117 4.777 4.660 -0.000 0.000 0.342 665 W C 1.246 177.824 176.519 0.098 0.000 1.237 665 W CA -0.380 57.035 57.345 0.118 0.000 1.283 665 W CB 0.047 29.553 29.460 0.078 0.000 1.131 665 W HN 0.425 nan 8.180 nan 0.000 0.606 666 N N 0.341 119.232 118.700 0.319 0.000 2.716 666 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 666 N C -1.254 174.316 175.510 0.100 0.000 1.033 666 N CA 1.035 54.198 53.050 0.189 0.000 0.727 666 N CB -0.978 37.611 38.487 0.170 0.000 0.950 666 N HN 0.548 nan 8.380 nan 0.000 0.541 667 A N -0.010 122.860 122.820 0.084 0.000 2.413 667 A HA 0.702 5.022 4.320 -0.000 0.000 0.307 667 A C -0.525 176.971 177.584 -0.146 0.000 1.087 667 A CA -0.706 51.291 52.037 -0.067 0.000 0.750 667 A CB 1.219 20.147 19.000 -0.119 0.000 1.296 667 A HN 0.337 nan 8.150 nan 0.000 0.423 668 E N 0.398 120.401 120.200 -0.328 0.000 2.175 668 E HA 0.540 4.890 4.350 -0.000 0.000 0.278 668 E C -1.597 174.642 176.600 -0.602 0.000 0.969 668 E CA -0.033 56.161 56.400 -0.342 0.000 0.796 668 E CB 1.437 30.998 29.700 -0.232 0.000 1.104 668 E HN 0.600 nan 8.360 nan 0.000 0.395 669 Y N 0.616 120.570 120.300 -0.576 0.000 2.693 669 Y HA 0.401 4.951 4.550 -0.000 0.000 0.331 669 Y C -0.237 175.400 175.900 -0.439 0.000 1.092 669 Y CA -0.956 56.819 58.100 -0.542 0.000 1.131 669 Y CB 1.977 40.013 38.460 -0.708 0.000 1.318 669 Y HN 0.443 nan 8.280 nan 0.000 0.510 670 E N 0.703 120.992 120.200 0.148 0.000 2.291 670 E HA 0.594 4.944 4.350 -0.000 0.000 0.276 670 E C -2.173 174.833 176.600 0.677 0.000 0.896 670 E CA -0.533 56.072 56.400 0.342 0.000 0.774 670 E CB 1.831 31.682 29.700 0.252 0.000 1.227 670 E HN 0.416 nan 8.360 nan 0.000 0.413 671 V N 4.116 124.468 119.914 0.730 0.000 2.716 671 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 671 V C -0.772 175.632 176.094 0.517 0.000 1.053 671 V CA -0.513 62.173 62.300 0.643 0.000 0.984 671 V CB 1.334 33.463 31.823 0.509 0.000 1.021 671 V HN 0.692 nan 8.190 nan 0.000 0.467 672 Y N 2.560 122.905 120.300 0.074 0.000 2.386 672 Y HA 0.730 5.280 4.550 0.000 0.000 0.334 672 Y C -1.192 174.583 175.900 -0.208 0.000 1.002 672 Y CA -0.662 57.289 58.100 -0.247 0.000 1.068 672 Y CB 1.957 39.929 38.460 -0.814 0.000 1.203 672 Y HN 0.370 nan 8.280 nan 0.000 0.443 673 V N 7.088 126.758 119.914 -0.407 0.000 2.577 673 V HA 0.556 4.676 4.120 -0.000 0.000 0.303 673 V C -1.023 174.834 176.094 -0.395 0.000 1.042 673 V CA -0.841 61.296 62.300 -0.271 0.000 0.872 673 V CB 1.522 33.272 31.823 -0.122 0.000 0.998 673 V HN 0.643 nan 8.190 nan 0.000 0.423 674 V N 3.170 122.932 119.914 -0.253 0.000 2.680 674 V HA 0.852 4.972 4.120 -0.000 0.000 0.309 674 V C 0.251 176.333 176.094 -0.021 0.000 1.052 674 V CA -0.551 61.634 62.300 -0.192 0.000 0.908 674 V CB 2.136 33.836 31.823 -0.204 0.000 1.001 674 V HN 1.020 nan 8.190 nan 0.000 0.431 675 A N 3.457 126.247 122.820 -0.049 0.000 2.292 675 A HA 0.777 5.097 4.320 -0.000 0.000 0.319 675 A C -0.355 177.136 177.584 -0.155 0.000 1.206 675 A CA -0.427 51.515 52.037 -0.158 0.000 0.835 675 A CB 0.777 19.712 19.000 -0.108 0.000 1.164 675 A HN 0.862 nan 8.150 nan 0.000 0.505 676 E N 2.329 122.409 120.200 -0.201 0.000 2.256 676 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 676 E C -1.054 175.465 176.600 -0.135 0.000 0.877 676 E CA -0.699 55.634 56.400 -0.110 0.000 0.757 676 E CB 1.182 30.866 29.700 -0.025 0.000 1.183 676 E HN 0.851 nan 8.360 nan 0.000 0.418 677 N N 2.208 120.850 118.700 -0.097 0.000 2.966 677 N HA 0.044 4.783 4.740 -0.000 0.000 0.314 677 N C 0.513 175.990 175.510 -0.055 0.000 1.397 677 N CA -0.618 52.375 53.050 -0.096 0.000 0.776 677 N CB 0.578 39.009 38.487 -0.093 0.000 1.576 677 N HN 0.530 nan 8.380 nan 0.000 0.592 678 Q N -1.289 118.482 119.800 -0.048 0.000 2.291 678 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 678 Q C 1.018 177.009 176.000 -0.016 0.000 0.976 678 Q CA 1.470 57.257 55.803 -0.026 0.000 0.875 678 Q CB 0.101 28.826 28.738 -0.023 0.000 0.927 678 Q HN 0.596 nan 8.270 nan 0.000 0.450 679 Q N -0.774 119.015 119.800 -0.020 0.000 2.245 679 Q HA 0.111 4.451 4.340 -0.000 0.000 0.201 679 Q C 0.303 176.298 176.000 -0.009 0.000 0.955 679 Q CA 1.153 56.949 55.803 -0.011 0.000 0.870 679 Q CB 0.521 29.252 28.738 -0.012 0.000 0.945 679 Q HN 0.451 nan 8.270 nan 0.000 0.461 680 G N -1.097 107.694 108.800 -0.015 0.000 2.320 680 G HA2 0.028 3.988 3.960 -0.000 0.000 0.274 680 G HA3 0.028 3.988 3.960 -0.000 0.000 0.274 680 G C -1.562 173.327 174.900 -0.019 0.000 1.324 680 G CA -0.773 44.321 45.100 -0.009 0.000 0.957 680 G HN 0.037 nan 8.290 nan 0.000 0.481 681 K N 0.342 120.735 120.400 -0.012 0.000 2.123 681 K HA 0.662 4.981 4.320 -0.000 0.000 0.259 681 K C 0.671 177.257 176.600 -0.024 0.000 0.960 681 K CA -0.131 56.143 56.287 -0.022 0.000 0.872 681 K CB 1.805 34.301 32.500 -0.007 0.000 1.079 681 K HN 0.806 nan 8.250 nan 0.000 0.440 682 S N 0.959 116.634 115.700 -0.041 0.000 2.652 682 S HA 0.189 4.659 4.470 -0.000 0.000 0.267 682 S C -0.005 174.572 174.600 -0.038 0.000 1.201 682 S CA -0.825 57.354 58.200 -0.035 0.000 0.996 682 S CB 0.390 63.565 63.200 -0.041 0.000 1.054 682 S HN 0.577 nan 8.310 nan 0.000 0.561 683 K N -0.018 120.367 120.400 -0.025 0.000 2.168 683 K HA 0.598 4.918 4.320 -0.000 0.000 0.258 683 K C -0.081 176.464 176.600 -0.091 0.000 1.010 683 K CA -0.620 55.657 56.287 -0.017 0.000 0.929 683 K CB 0.292 32.807 32.500 0.025 0.000 0.998 683 K HN 0.677 nan 8.250 nan 0.000 0.479 684 A N 0.971 123.706 122.820 -0.142 0.000 2.388 684 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 684 A C -0.204 177.195 177.584 -0.309 0.000 1.095 684 A CA -0.463 51.313 52.037 -0.435 0.000 0.791 684 A CB 0.284 18.802 19.000 -0.802 0.000 1.029 684 A HN 0.819 nan 8.150 nan 0.000 0.489 685 A N 2.349 124.952 122.820 -0.363 0.000 2.301 685 A HA 0.653 4.973 4.320 -0.000 0.000 0.312 685 A C -0.366 177.072 177.584 -0.244 0.000 1.182 685 A CA -0.407 51.545 52.037 -0.142 0.000 0.826 685 A CB 0.158 19.117 19.000 -0.069 0.000 1.134 685 A HN 0.973 nan 8.150 nan 0.000 0.501 686 H N -0.349 118.805 119.070 0.141 0.000 2.670 686 H HA 0.735 5.291 4.556 -0.000 0.000 0.361 686 H C -1.480 174.049 175.328 0.334 0.000 1.169 686 H CA -0.423 55.776 56.048 0.253 0.000 1.198 686 H CB 1.780 31.691 29.762 0.247 0.000 1.700 686 H HN 0.617 nan 8.280 nan 0.000 0.542 687 F N 1.292 121.442 119.950 0.333 0.000 2.630 687 F HA 0.448 4.974 4.527 -0.000 0.000 0.325 687 F C -1.872 174.139 175.800 0.351 0.000 1.184 687 F CA -0.628 57.541 58.000 0.282 0.000 1.011 687 F CB 1.118 40.257 39.000 0.231 0.000 1.268 687 F HN 0.308 nan 8.300 nan 0.000 0.480 688 V N 7.258 127.057 119.914 -0.193 0.000 2.459 688 V HA 0.650 4.769 4.120 -0.000 0.000 0.295 688 V C -0.553 175.444 176.094 -0.161 0.000 1.029 688 V CA -0.624 61.624 62.300 -0.086 0.000 0.874 688 V CB 1.351 33.122 31.823 -0.087 0.000 0.985 688 V HN 0.633 nan 8.190 nan 0.000 0.438 689 F N 2.153 122.085 119.950 -0.029 0.000 2.715 689 F HA 0.873 5.400 4.527 0.000 0.000 0.318 689 F C -0.770 175.099 175.800 0.115 0.000 1.141 689 F CA -1.427 56.585 58.000 0.019 0.000 0.950 689 F CB 1.982 41.087 39.000 0.176 0.000 1.374 689 F HN 0.431 nan 8.300 nan 0.000 0.477 690 R N 1.228 121.895 120.500 0.278 0.000 2.538 690 R HA 0.485 4.825 4.340 -0.000 0.000 0.292 690 R C -0.961 175.523 176.300 0.307 0.000 1.008 690 R CA -0.439 55.771 56.100 0.183 0.000 0.896 690 R CB 1.903 32.251 30.300 0.079 0.000 1.187 690 R HN 1.077 nan 8.270 nan 0.000 0.440 691 T N 1.200 115.935 114.554 0.302 0.000 2.802 691 T HA 0.444 4.794 4.350 -0.000 0.000 0.305 691 T C 0.727 175.548 174.700 0.201 0.000 1.053 691 T CA -0.453 61.782 62.100 0.225 0.000 1.058 691 T CB 1.138 70.080 68.868 0.124 0.000 0.988 691 T HN 0.652 nan 8.240 nan 0.000 0.539 692 A N 0.959 123.911 122.820 0.220 0.000 2.406 692 A HA 0.618 4.938 4.320 -0.000 0.000 0.243 692 A C 1.869 179.674 177.584 0.367 0.000 1.082 692 A CA -0.156 52.045 52.037 0.273 0.000 0.786 692 A CB -0.628 18.554 19.000 0.303 0.000 1.029 692 A HN 1.403 nan 8.150 nan 0.000 0.495 693 A N 0.652 123.624 122.820 0.254 0.000 1.933 693 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 693 A C 1.666 179.381 177.584 0.218 0.000 1.175 693 A CA 2.592 54.757 52.037 0.212 0.000 0.628 693 A CB -0.339 18.728 19.000 0.111 0.000 0.814 693 A HN 2.083 nan 8.150 nan 0.000 0.444 694 A N -4.861 118.048 122.820 0.149 0.000 2.709 694 A HA 0.574 4.894 4.320 -0.000 0.000 0.212 694 A C 0.342 177.717 177.584 -0.348 0.000 1.280 694 A CA 1.450 53.343 52.037 -0.239 0.000 1.034 694 A CB -0.396 18.462 19.000 -0.236 0.000 1.255 694 A HN 1.946 nan 8.150 nan 0.000 0.547 695 H N 0.000 119.136 119.070 0.109 0.000 2.539 695 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 695 H CA 0.000 nan 56.048 nan 0.000 1.023 695 H CB 0.000 nan 29.762 nan 0.000 1.292 695 H HN 0.000 nan 8.280 nan 0.000 0.496