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 3et6_1_A DATA FIRST_RESID 467 DATA SEQUENCE SAPAQEHPEA TVLFSDIVGF TEIASRSSPL EVXSLLDELY QRFDAAIEEY DATA SEQUENCE PQLYKVETIG DAYMVVCNVT VPCDDHADVL LEFALRMHEE ASRVASSXXX DATA SEQUENCE PVRIRVGMHS GPVVAGVVGR KMPRFXLFGD TVNTASRMES HGEAGQIHIS DATA SEQUENCE EACYCCLRSK ERFEIRERGN ITVKGKGTMR TYLLSPL 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 467 S HA 0.000 nan 4.470 nan 0.000 0.327 467 S C 0.000 174.606 174.600 0.010 0.000 1.055 467 S CA 0.000 58.205 58.200 0.008 0.000 1.107 467 S CB 0.000 63.209 63.200 0.015 0.000 0.593 468 A N 4.855 127.682 122.820 0.012 0.000 2.507 468 A HA 0.543 4.862 4.320 -0.000 0.000 0.235 468 A C -2.119 175.475 177.584 0.017 0.000 1.070 468 A CA -0.261 51.783 52.037 0.012 0.000 0.768 468 A CB -0.811 18.197 19.000 0.013 0.000 1.011 468 A HN 0.582 nan 8.150 nan 0.000 0.502 469 P HA 0.381 nan 4.420 nan 0.000 0.273 469 P C -0.056 177.248 177.300 0.006 0.000 1.250 469 P CA 0.077 63.176 63.100 -0.001 0.000 0.793 469 P CB 0.338 32.031 31.700 -0.012 0.000 1.011 470 A N 1.331 124.146 122.820 -0.007 0.000 2.498 470 A HA 0.133 4.453 4.320 -0.000 0.000 0.239 470 A C 0.048 177.626 177.584 -0.011 0.000 1.068 470 A CA 0.264 52.297 52.037 -0.007 0.000 0.766 470 A CB -0.413 18.561 19.000 -0.043 0.000 1.003 470 A HN 0.535 nan 8.150 nan 0.000 0.497 471 Q N 0.091 119.889 119.800 -0.003 0.000 2.387 471 Q HA 0.459 4.799 4.340 -0.000 0.000 0.273 471 Q C -0.861 175.104 176.000 -0.058 0.000 1.089 471 Q CA -0.596 55.164 55.803 -0.071 0.000 0.824 471 Q CB 2.377 31.015 28.738 -0.167 0.000 1.367 471 Q HN 0.830 nan 8.270 nan 0.000 0.443 472 E N 1.847 121.989 120.200 -0.097 0.000 2.114 472 E HA 0.145 4.495 4.350 -0.000 0.000 0.266 472 E C -1.012 175.522 176.600 -0.110 0.000 0.896 472 E CA -0.447 55.934 56.400 -0.032 0.000 0.750 472 E CB 0.639 30.341 29.700 0.004 0.000 1.121 472 E HN 0.534 nan 8.360 nan 0.000 0.413 473 H N 5.321 124.382 119.070 -0.015 0.000 2.742 473 H HA 0.075 4.631 4.556 -0.000 0.000 0.302 473 H C -1.794 173.508 175.328 -0.042 0.000 1.069 473 H CA -1.784 54.245 56.048 -0.032 0.000 1.446 473 H CB 1.179 30.913 29.762 -0.047 0.000 1.462 473 H HN 0.480 nan 8.280 nan 0.000 0.499 474 P HA -0.097 nan 4.420 nan 0.000 0.221 474 P C 0.160 177.460 177.300 -0.001 0.000 1.150 474 P CA 1.171 64.279 63.100 0.012 0.000 0.800 474 P CB 0.653 32.355 31.700 0.004 0.000 0.787 475 E N -0.747 119.436 120.200 -0.027 0.000 2.404 475 E HA 0.566 4.915 4.350 -0.000 0.000 0.298 475 E C -1.699 174.715 176.600 -0.310 0.000 0.908 475 E CA -0.708 55.637 56.400 -0.092 0.000 0.808 475 E CB 0.935 30.629 29.700 -0.010 0.000 1.380 475 E HN -0.058 nan 8.360 nan 0.000 0.392 476 A N 2.688 125.327 122.820 -0.301 0.000 2.532 476 A HA 0.819 5.139 4.320 -0.000 0.000 0.290 476 A C -0.797 176.657 177.584 -0.216 0.000 1.143 476 A CA -0.649 51.128 52.037 -0.433 0.000 0.728 476 A CB 2.334 21.184 19.000 -0.250 0.000 1.317 476 A HN 0.375 nan 8.150 nan 0.000 0.414 477 T N 0.848 115.353 114.554 -0.081 0.000 2.786 477 T HA 0.534 4.883 4.350 -0.000 0.000 0.283 477 T C -0.919 173.805 174.700 0.040 0.000 0.992 477 T CA -0.221 61.922 62.100 0.071 0.000 0.954 477 T CB 0.919 69.936 68.868 0.247 0.000 0.934 477 T HN 1.461 nan 8.240 nan 0.000 0.440 478 V N 5.847 125.794 119.914 0.055 0.000 2.555 478 V HA 0.817 4.936 4.120 -0.000 0.000 0.302 478 V C -0.889 175.271 176.094 0.109 0.000 1.038 478 V CA -0.870 61.463 62.300 0.056 0.000 0.887 478 V CB 1.470 33.327 31.823 0.057 0.000 0.991 478 V HN 0.828 nan 8.190 nan 0.000 0.434 479 L N 6.135 127.383 121.223 0.041 0.000 2.334 479 L HA 0.740 5.080 4.340 -0.000 0.000 0.276 479 L C -1.368 175.496 176.870 -0.011 0.000 1.014 479 L CA -0.370 54.523 54.840 0.088 0.000 0.815 479 L CB 1.648 43.753 42.059 0.076 0.000 1.268 479 L HN 0.726 nan 8.230 nan 0.000 0.428 480 F N 2.369 122.378 119.950 0.099 0.000 2.522 480 F HA 0.637 5.164 4.527 -0.001 0.000 0.324 480 F C 0.150 176.016 175.800 0.111 0.000 1.077 480 F CA -0.334 57.731 58.000 0.109 0.000 0.944 480 F CB 2.307 41.363 39.000 0.094 0.000 1.175 480 F HN 0.382 nan 8.300 nan 0.000 0.468 481 S N 1.378 117.270 115.700 0.321 0.000 2.549 481 S HA 0.661 5.131 4.470 -0.000 0.000 0.280 481 S C -2.029 172.697 174.600 0.210 0.000 1.109 481 S CA -0.430 57.896 58.200 0.210 0.000 0.905 481 S CB 1.576 64.860 63.200 0.140 0.000 1.081 481 S HN 0.656 nan 8.310 nan 0.000 0.477 482 D N 1.716 122.177 120.400 0.100 0.000 2.661 482 D HA 0.421 5.060 4.640 -0.000 0.000 0.228 482 D C -0.737 175.525 176.300 -0.063 0.000 1.210 482 D CA -0.478 53.535 54.000 0.022 0.000 0.826 482 D CB 1.618 42.442 40.800 0.039 0.000 1.542 482 D HN 0.596 nan 8.370 nan 0.000 0.447 483 I N 1.529 121.975 120.570 -0.206 0.000 2.556 483 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 483 I C 0.407 176.494 176.117 -0.051 0.000 1.114 483 I CA -0.467 60.713 61.300 -0.199 0.000 1.418 483 I CB 0.991 38.725 38.000 -0.442 0.000 1.394 483 I HN 0.041 nan 8.210 nan 0.000 0.552 484 V N 5.753 125.668 119.914 0.001 0.000 2.530 484 V HA 0.269 4.388 4.120 -0.000 0.000 0.282 484 V C 1.057 177.196 176.094 0.075 0.000 1.048 484 V CA 0.354 62.677 62.300 0.038 0.000 0.997 484 V CB 0.819 32.663 31.823 0.035 0.000 0.987 484 V HN 1.129 nan 8.190 nan 0.000 0.477 485 G N 4.072 112.921 108.800 0.082 0.000 2.273 485 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 485 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 485 G C 0.440 175.430 174.900 0.150 0.000 1.047 485 G CA 0.544 45.696 45.100 0.086 0.000 0.869 485 G HN 0.702 nan 8.290 nan 0.000 0.502 486 F N 1.613 121.552 119.950 -0.019 0.000 2.102 486 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 486 F C 2.925 178.712 175.800 -0.021 0.000 1.105 486 F CA 2.697 60.682 58.000 -0.024 0.000 1.239 486 F CB -0.833 38.153 39.000 -0.022 0.000 0.991 486 F HN 0.424 nan 8.300 nan 0.000 0.474 487 T N -2.189 112.365 114.554 0.000 0.000 2.803 487 T HA -0.259 4.090 4.350 -0.000 0.000 0.269 487 T C 1.901 176.542 174.700 -0.098 0.000 1.052 487 T CA 1.625 63.664 62.100 -0.103 0.000 1.136 487 T CB -0.722 68.125 68.868 -0.035 0.000 0.864 487 T HN 0.542 nan 8.240 nan 0.000 0.467 488 E N 0.561 120.736 120.200 -0.041 0.000 2.107 488 E HA -0.041 4.308 4.350 -0.000 0.000 0.191 488 E C 2.176 178.746 176.600 -0.049 0.000 0.982 488 E CA 0.830 57.209 56.400 -0.035 0.000 0.809 488 E CB -0.252 29.444 29.700 -0.006 0.000 0.756 488 E HN 0.660 nan 8.360 nan 0.000 0.459 489 I N 0.807 121.347 120.570 -0.050 0.000 2.353 489 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 489 I C 2.373 178.413 176.117 -0.128 0.000 1.119 489 I CA 0.909 62.178 61.300 -0.053 0.000 1.417 489 I CB -0.183 37.828 38.000 0.018 0.000 1.078 489 I HN 0.159 nan 8.210 nan 0.000 0.421 490 A N -0.685 121.990 122.820 -0.242 0.000 2.167 490 A HA -0.098 4.221 4.320 -0.000 0.000 0.214 490 A C 2.369 179.858 177.584 -0.159 0.000 1.151 490 A CA 1.215 53.090 52.037 -0.270 0.000 0.735 490 A CB -0.370 18.366 19.000 -0.439 0.000 0.802 490 A HN 0.322 nan 8.150 nan 0.000 0.467 491 S N 0.431 116.059 115.700 -0.120 0.000 2.368 491 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 491 S C 1.548 176.110 174.600 -0.064 0.000 1.030 491 S CA 1.378 59.531 58.200 -0.079 0.000 0.999 491 S CB -0.153 63.012 63.200 -0.058 0.000 0.844 491 S HN 0.759 nan 8.310 nan 0.000 0.459 492 R N 0.718 121.182 120.500 -0.059 0.000 2.935 492 R HA 0.514 4.854 4.340 -0.000 0.000 0.354 492 R C -0.735 175.537 176.300 -0.047 0.000 1.206 492 R CA -0.282 55.791 56.100 -0.045 0.000 1.082 492 R CB 0.480 30.761 30.300 -0.032 0.000 1.431 492 R HN 0.031 nan 8.270 nan 0.000 0.582 493 S N -0.337 115.327 115.700 -0.061 0.000 2.570 493 S HA 0.257 4.727 4.470 -0.000 0.000 0.270 493 S C -0.783 173.781 174.600 -0.061 0.000 1.149 493 S CA -0.926 57.240 58.200 -0.057 0.000 0.837 493 S CB 1.852 65.014 63.200 -0.064 0.000 1.124 493 S HN 0.279 nan 8.310 nan 0.000 0.465 494 S N 1.271 116.944 115.700 -0.046 0.000 2.573 494 S HA 0.205 4.675 4.470 -0.000 0.000 0.277 494 S C -1.769 172.799 174.600 -0.053 0.000 1.346 494 S CA -0.810 57.365 58.200 -0.042 0.000 1.034 494 S CB 0.227 63.410 63.200 -0.028 0.000 0.879 494 S HN 0.421 nan 8.310 nan 0.000 0.528 495 P HA 0.052 nan 4.420 nan 0.000 0.221 495 P C 1.127 178.409 177.300 -0.029 0.000 1.150 495 P CA 0.818 63.886 63.100 -0.053 0.000 0.800 495 P CB 0.065 31.741 31.700 -0.040 0.000 0.787 496 L N -0.815 120.397 121.223 -0.018 0.000 2.270 496 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 496 L C 2.265 179.130 176.870 -0.008 0.000 1.104 496 L CA 1.074 55.911 54.840 -0.006 0.000 0.804 496 L CB -0.585 41.472 42.059 -0.003 0.000 0.937 496 L HN -0.018 nan 8.230 nan 0.000 0.450 497 E N -0.541 119.648 120.200 -0.018 0.000 2.077 497 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 497 E C 0.922 177.512 176.600 -0.016 0.000 0.989 497 E CA 0.705 57.094 56.400 -0.018 0.000 0.800 497 E CB 0.121 29.806 29.700 -0.025 0.000 0.746 497 E HN 0.145 nan 8.360 nan 0.000 0.452 501 L N 1.119 122.330 121.223 -0.020 0.000 2.072 501 L HA 0.236 4.576 4.340 -0.000 0.000 0.205 501 L C 2.264 179.062 176.870 -0.121 0.000 1.079 501 L CA 1.560 56.377 54.840 -0.039 0.000 0.752 501 L CB -0.259 41.810 42.059 0.017 0.000 0.906 501 L HN 0.457 nan 8.230 nan 0.000 0.436 502 L N 0.356 121.512 121.223 -0.112 0.000 1.989 502 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 502 L C 2.076 178.649 176.870 -0.494 0.000 1.071 502 L CA 2.289 56.913 54.840 -0.361 0.000 0.749 502 L CB -0.671 41.248 42.059 -0.233 0.000 0.890 502 L HN 0.315 nan 8.230 nan 0.000 0.431 503 D N -0.934 119.349 120.400 -0.195 0.000 2.178 503 D HA -0.246 4.394 4.640 -0.000 0.000 0.201 503 D C 2.113 178.374 176.300 -0.065 0.000 0.980 503 D CA 1.245 55.230 54.000 -0.026 0.000 0.842 503 D CB 0.024 40.853 40.800 0.049 0.000 0.948 503 D HN 0.569 nan 8.370 nan 0.000 0.472 504 E N -0.545 119.582 120.200 -0.121 0.000 2.028 504 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 504 E C 2.168 178.646 176.600 -0.203 0.000 0.988 504 E CA 0.655 56.986 56.400 -0.115 0.000 0.799 504 E CB -0.238 29.405 29.700 -0.094 0.000 0.755 504 E HN 0.254 nan 8.360 nan 0.000 0.447 505 L N 0.560 121.577 121.223 -0.342 0.000 2.042 505 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 505 L C 2.116 178.473 176.870 -0.855 0.000 1.076 505 L CA 1.749 56.227 54.840 -0.602 0.000 0.749 505 L CB -0.664 40.977 42.059 -0.698 0.000 0.893 505 L HN 0.307 nan 8.230 nan 0.000 0.432 506 Y N -0.757 119.176 120.300 -0.611 0.000 2.224 506 Y HA -0.304 4.246 4.550 -0.000 0.000 0.289 506 Y C 2.638 178.374 175.900 -0.273 0.000 1.146 506 Y CA 1.170 58.975 58.100 -0.492 0.000 1.182 506 Y CB -0.022 38.342 38.460 -0.159 0.000 0.983 506 Y HN 0.362 nan 8.280 nan 0.000 0.524 507 Q N -0.392 119.404 119.800 -0.008 0.000 2.245 507 Q HA -0.118 4.221 4.340 -0.000 0.000 0.201 507 Q C 2.165 178.186 176.000 0.035 0.000 0.955 507 Q CA 0.619 56.442 55.803 0.033 0.000 0.870 507 Q CB -0.015 28.738 28.738 0.024 0.000 0.945 507 Q HN 0.421 nan 8.270 nan 0.000 0.461 508 R N -0.316 120.168 120.500 -0.027 0.000 2.092 508 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 508 R C 1.848 178.296 176.300 0.246 0.000 1.119 508 R CA 0.946 57.085 56.100 0.065 0.000 0.970 508 R CB -0.033 30.282 30.300 0.025 0.000 0.864 508 R HN 0.220 nan 8.270 nan 0.000 0.440 509 F N 1.440 121.348 119.950 -0.069 0.000 2.163 509 F HA -0.109 4.417 4.527 -0.000 0.000 0.297 509 F C 1.916 177.820 175.800 0.173 0.000 1.094 509 F CA 0.848 58.814 58.000 -0.055 0.000 1.290 509 F CB -0.903 37.803 39.000 -0.489 0.000 1.017 509 F HN -0.043 nan 8.300 nan 0.000 0.483 510 D N 0.049 120.650 120.400 0.335 0.000 2.178 510 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 510 D C 2.228 178.642 176.300 0.191 0.000 0.980 510 D CA 1.303 55.456 54.000 0.254 0.000 0.842 510 D CB -0.449 40.451 40.800 0.168 0.000 0.948 510 D HN 0.231 nan 8.370 nan 0.000 0.472 511 A N 0.321 123.249 122.820 0.180 0.000 2.081 511 A HA 0.347 4.667 4.320 -0.000 0.000 0.214 511 A C 2.142 179.839 177.584 0.189 0.000 1.158 511 A CA 1.025 53.150 52.037 0.147 0.000 0.724 511 A CB -0.077 18.988 19.000 0.108 0.000 0.826 511 A HN 0.193 nan 8.150 nan 0.000 0.463 512 A N -0.497 122.481 122.820 0.262 0.000 2.021 512 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 512 A C 1.834 179.708 177.584 0.483 0.000 1.163 512 A CA 0.931 53.172 52.037 0.340 0.000 0.676 512 A CB -0.373 18.802 19.000 0.292 0.000 0.818 512 A HN 0.468 nan 8.150 nan 0.000 0.453 513 I N -0.259 120.549 120.570 0.396 0.000 3.564 513 I HA -0.083 4.087 4.170 -0.000 0.000 0.294 513 I C 1.693 177.873 176.117 0.105 0.000 1.289 513 I CA 0.445 61.819 61.300 0.124 0.000 1.325 513 I CB -0.135 37.807 38.000 -0.097 0.000 1.039 513 I HN 0.424 nan 8.210 nan 0.000 0.474 514 E N 0.785 121.070 120.200 0.142 0.000 2.118 514 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 514 E C 1.449 178.089 176.600 0.068 0.000 0.992 514 E CA 1.410 57.861 56.400 0.084 0.000 0.804 514 E CB -0.005 29.743 29.700 0.080 0.000 0.741 514 E HN 0.629 nan 8.360 nan 0.000 0.458 515 E N -0.505 119.770 120.200 0.125 0.000 2.481 515 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 515 E C -0.202 176.266 176.600 -0.220 0.000 1.047 515 E CA 0.322 56.702 56.400 -0.033 0.000 0.867 515 E CB 0.200 29.877 29.700 -0.038 0.000 0.858 515 E HN 0.356 nan 8.360 nan 0.000 0.513 516 Y N 0.053 120.308 120.300 -0.075 0.000 2.837 516 Y HA 0.224 4.773 4.550 -0.001 0.000 0.356 516 Y C -1.916 173.894 175.900 -0.150 0.000 1.035 516 Y CA -2.389 55.631 58.100 -0.133 0.000 1.165 516 Y CB 1.045 39.345 38.460 -0.267 0.000 1.147 516 Y HN 0.017 nan 8.280 nan 0.000 0.628 517 P HA -0.181 nan 4.420 nan 0.000 0.217 517 P C 0.927 178.221 177.300 -0.010 0.000 1.150 517 P CA 1.453 64.543 63.100 -0.016 0.000 0.832 517 P CB 0.364 32.050 31.700 -0.023 0.000 0.787 518 Q N -0.893 118.910 119.800 0.006 0.000 2.364 518 Q HA -0.025 4.315 4.340 -0.000 0.000 0.209 518 Q C 0.568 176.572 176.000 0.006 0.000 0.977 518 Q CA 0.648 56.460 55.803 0.014 0.000 0.885 518 Q CB -0.715 28.046 28.738 0.038 0.000 0.941 518 Q HN 0.308 nan 8.270 nan 0.000 0.464 519 L N 0.397 121.603 121.223 -0.029 0.000 2.312 519 L HA 0.326 4.665 4.340 -0.000 0.000 0.281 519 L C -0.654 176.192 176.870 -0.041 0.000 1.070 519 L CA -0.992 53.804 54.840 -0.073 0.000 0.805 519 L CB 0.463 42.372 42.059 -0.250 0.000 1.174 519 L HN 0.066 nan 8.230 nan 0.000 0.434 520 Y N 3.499 123.727 120.300 -0.121 0.000 2.341 520 Y HA 0.461 5.011 4.550 -0.000 0.000 0.338 520 Y C -0.566 175.247 175.900 -0.144 0.000 0.965 520 Y CA -1.083 56.953 58.100 -0.108 0.000 1.108 520 Y CB 1.209 39.640 38.460 -0.049 0.000 1.180 520 Y HN 0.534 nan 8.280 nan 0.000 0.458 521 K N 4.842 124.672 120.400 -0.949 0.000 2.324 521 K HA 0.705 5.025 4.320 -0.000 0.000 0.253 521 K C -2.145 173.896 176.600 -0.932 0.000 0.932 521 K CA -0.998 54.806 56.287 -0.806 0.000 0.799 521 K CB 2.100 34.218 32.500 -0.637 0.000 1.154 521 K HN 0.427 nan 8.250 nan 0.000 0.425 522 V N 1.931 121.474 119.914 -0.618 0.000 2.588 522 V HA 0.405 4.524 4.120 -0.000 0.000 0.304 522 V C -1.347 174.491 176.094 -0.427 0.000 1.042 522 V CA -0.603 61.462 62.300 -0.390 0.000 0.877 522 V CB 1.708 33.495 31.823 -0.061 0.000 0.996 522 V HN 0.892 nan 8.190 nan 0.000 0.425 523 E N 3.777 123.747 120.200 -0.383 0.000 2.290 523 E HA 0.448 4.797 4.350 -0.000 0.000 0.277 523 E C 0.128 176.671 176.600 -0.094 0.000 1.035 523 E CA 0.024 56.222 56.400 -0.338 0.000 0.873 523 E CB 1.083 30.387 29.700 -0.660 0.000 1.029 523 E HN 0.890 nan 8.360 nan 0.000 0.419 524 T N -0.024 114.557 114.554 0.045 0.000 2.925 524 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 524 T C 0.227 175.009 174.700 0.138 0.000 1.021 524 T CA -0.987 61.172 62.100 0.099 0.000 1.042 524 T CB 0.741 69.705 68.868 0.160 0.000 1.037 524 T HN 0.175 nan 8.240 nan 0.000 0.481 525 I N 2.660 123.299 120.570 0.116 0.000 2.742 525 I HA 0.360 4.529 4.170 -0.000 0.000 0.287 525 I C 1.523 177.716 176.117 0.126 0.000 1.186 525 I CA 1.678 63.047 61.300 0.115 0.000 1.417 525 I CB 0.099 38.152 38.000 0.089 0.000 1.377 525 I HN 1.150 nan 8.210 nan 0.000 0.556 526 G N 3.521 112.401 108.800 0.133 0.000 2.231 526 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.206 526 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.206 526 G C 0.468 175.461 174.900 0.154 0.000 0.996 526 G CA 0.091 45.270 45.100 0.131 0.000 0.645 526 G HN 0.590 nan 8.290 nan 0.000 0.498 527 D N -1.509 119.001 120.400 0.184 0.000 2.277 527 D HA -0.132 4.507 4.640 -0.000 0.000 0.167 527 D C 1.122 177.563 176.300 0.234 0.000 0.974 527 D CA 1.656 55.767 54.000 0.186 0.000 1.013 527 D CB -1.802 39.037 40.800 0.066 0.000 1.086 527 D HN 1.759 nan 8.370 nan 0.000 0.498 528 A N 0.477 123.444 122.820 0.246 0.000 2.540 528 A HA 0.295 4.615 4.320 -0.000 0.000 0.239 528 A C -0.235 177.571 177.584 0.371 0.000 1.061 528 A CA 0.287 52.522 52.037 0.331 0.000 0.758 528 A CB -0.095 19.178 19.000 0.456 0.000 0.991 528 A HN 0.284 nan 8.150 nan 0.000 0.502 529 Y N 2.902 123.358 120.300 0.260 0.000 2.350 529 Y HA 0.483 5.033 4.550 -0.000 0.000 0.340 529 Y C 0.264 176.164 175.900 0.000 0.000 1.006 529 Y CA -0.292 57.924 58.100 0.193 0.000 1.166 529 Y CB 0.793 39.489 38.460 0.393 0.000 1.168 529 Y HN 0.733 nan 8.280 nan 0.000 0.502 530 M N 6.465 125.804 119.600 -0.435 0.000 2.508 530 M HA 0.714 5.194 4.480 -0.000 0.000 0.327 530 M C -1.891 174.107 176.300 -0.502 0.000 1.160 530 M CA -0.769 54.167 55.300 -0.606 0.000 0.980 530 M CB 1.338 33.496 32.600 -0.737 0.000 1.693 530 M HN 0.483 nan 8.290 nan 0.000 0.452 531 V N 3.575 123.300 119.914 -0.316 0.000 2.971 531 V HA 0.725 4.845 4.120 -0.000 0.000 0.309 531 V C -1.103 174.948 176.094 -0.071 0.000 1.130 531 V CA -0.763 61.442 62.300 -0.158 0.000 0.964 531 V CB 2.225 34.042 31.823 -0.011 0.000 1.029 531 V HN 0.730 nan 8.190 nan 0.000 0.427 532 V N 1.723 121.639 119.914 0.004 0.000 2.971 532 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 532 V C -0.830 175.273 176.094 0.015 0.000 1.130 532 V CA -0.549 61.760 62.300 0.015 0.000 0.964 532 V CB 2.117 33.958 31.823 0.030 0.000 1.029 532 V HN 1.067 nan 8.190 nan 0.000 0.427 533 C N 2.990 122.285 119.300 -0.008 0.000 2.698 533 C HA 0.734 5.194 4.460 -0.000 0.000 0.309 533 C C 0.681 175.628 174.990 -0.072 0.000 1.186 533 C CA -0.100 58.921 59.018 0.006 0.000 1.474 533 C CB 0.748 28.538 27.740 0.083 0.000 2.020 533 C HN 1.196 nan 8.230 nan 0.000 0.474 534 N N 2.661 121.326 118.700 -0.059 0.000 2.776 534 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 534 N C 0.023 175.408 175.510 -0.208 0.000 1.111 534 N CA 1.227 54.211 53.050 -0.111 0.000 0.711 534 N CB -0.800 37.537 38.487 -0.250 0.000 1.065 534 N HN 0.563 nan 8.380 nan 0.000 0.556 535 V N -2.720 117.024 119.914 -0.282 0.000 3.159 535 V HA 0.106 4.225 4.120 -0.000 0.000 0.234 535 V C 1.918 177.832 176.094 -0.300 0.000 1.313 535 V CA 1.203 63.089 62.300 -0.691 0.000 1.271 535 V CB 0.157 31.615 31.823 -0.609 0.000 1.053 535 V HN 0.384 nan 8.190 nan 0.000 0.476 536 T N -0.010 114.463 114.554 -0.136 0.000 2.571 536 T HA -0.024 4.325 4.350 -0.000 0.000 0.255 536 T C 0.573 175.258 174.700 -0.026 0.000 1.100 536 T CA 2.021 64.074 62.100 -0.079 0.000 1.199 536 T CB 0.104 68.951 68.868 -0.036 0.000 0.870 536 T HN 0.141 nan 8.240 nan 0.000 0.399 537 V N 2.506 122.413 119.914 -0.011 0.000 2.667 537 V HA 0.493 4.613 4.120 -0.000 0.000 0.308 537 V C -2.529 173.580 176.094 0.024 0.000 1.048 537 V CA -2.685 59.622 62.300 0.011 0.000 0.928 537 V CB 1.677 33.505 31.823 0.008 0.000 1.004 537 V HN 0.188 nan 8.190 nan 0.000 0.444 538 P HA 0.219 nan 4.420 nan 0.000 0.268 538 P C -0.229 177.104 177.300 0.055 0.000 1.208 538 P CA 0.174 63.304 63.100 0.051 0.000 0.777 538 P CB 0.807 32.536 31.700 0.048 0.000 0.875 539 C N -0.018 119.332 119.300 0.084 0.000 3.330 539 C HA 0.059 4.519 4.460 -0.000 0.000 0.411 539 C C 0.615 175.693 174.990 0.146 0.000 1.640 539 C CA 0.982 60.068 59.018 0.113 0.000 2.082 539 C CB -1.009 26.818 27.740 0.146 0.000 2.488 539 C HN 0.709 nan 8.230 nan 0.000 0.520 540 D N 0.473 121.047 120.400 0.289 0.000 3.671 540 D HA -0.236 4.404 4.640 -0.000 0.000 0.204 540 D C 0.622 176.948 176.300 0.043 0.000 1.267 540 D CA 1.969 56.119 54.000 0.250 0.000 2.305 540 D CB -1.428 39.431 40.800 0.099 0.000 1.237 540 D HN 0.542 nan 8.370 nan 0.000 0.443 541 D N -0.232 120.180 120.400 0.020 0.000 2.411 541 D HA -0.118 4.521 4.640 -0.000 0.000 0.226 541 D C 1.587 177.829 176.300 -0.097 0.000 0.988 541 D CA 1.618 55.588 54.000 -0.049 0.000 0.938 541 D CB -0.252 40.557 40.800 0.016 0.000 0.883 541 D HN 0.767 nan 8.370 nan 0.000 0.525 542 H N -1.376 117.707 119.070 0.022 0.000 2.353 542 H HA -0.104 4.451 4.556 -0.000 0.000 0.298 542 H C 2.015 177.356 175.328 0.021 0.000 1.103 542 H CA 1.699 57.760 56.048 0.022 0.000 1.293 542 H CB -0.666 29.099 29.762 0.006 0.000 1.372 542 H HN 0.100 nan 8.280 nan 0.000 0.501 543 A N 1.123 123.746 122.820 -0.328 0.000 1.902 543 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 543 A C 1.790 179.323 177.584 -0.084 0.000 1.181 543 A CA 1.958 53.909 52.037 -0.143 0.000 0.623 543 A CB -0.605 18.251 19.000 -0.241 0.000 0.818 543 A HN 0.583 nan 8.150 nan 0.000 0.443 544 D N -0.721 119.646 120.400 -0.056 0.000 2.097 544 D HA -0.092 4.547 4.640 -0.000 0.000 0.197 544 D C 1.949 178.359 176.300 0.184 0.000 0.984 544 D CA 1.431 55.494 54.000 0.105 0.000 0.826 544 D CB -0.407 40.496 40.800 0.173 0.000 0.973 544 D HN 0.290 nan 8.370 nan 0.000 0.460 545 V N 0.555 120.559 119.914 0.151 0.000 2.343 545 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 545 V C 1.929 178.150 176.094 0.211 0.000 1.051 545 V CA 1.233 63.664 62.300 0.218 0.000 1.036 545 V CB -0.349 31.587 31.823 0.188 0.000 0.654 545 V HN 0.156 nan 8.190 nan 0.000 0.451 546 L N -0.118 121.185 121.223 0.134 0.000 2.046 546 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 546 L C 2.330 179.261 176.870 0.101 0.000 1.077 546 L CA 2.592 57.499 54.840 0.113 0.000 0.747 546 L CB -1.339 40.774 42.059 0.091 0.000 0.896 546 L HN 0.532 nan 8.230 nan 0.000 0.432 547 L N -0.227 121.020 121.223 0.040 0.000 2.072 547 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 547 L C 2.477 179.378 176.870 0.052 0.000 1.079 547 L CA 1.835 56.644 54.840 -0.052 0.000 0.752 547 L CB -0.810 41.042 42.059 -0.345 0.000 0.906 547 L HN 0.436 nan 8.230 nan 0.000 0.436 548 E N -0.910 119.415 120.200 0.208 0.000 2.058 548 E HA -0.327 4.023 4.350 -0.000 0.000 0.194 548 E C 2.235 178.900 176.600 0.109 0.000 0.997 548 E CA 1.727 58.290 56.400 0.271 0.000 0.801 548 E CB -0.456 29.477 29.700 0.388 0.000 0.746 548 E HN 0.553 nan 8.360 nan 0.000 0.450 549 F N 0.918 120.746 119.950 -0.204 0.000 2.154 549 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 549 F C 2.135 177.760 175.800 -0.292 0.000 1.087 549 F CA 1.375 59.051 58.000 -0.540 0.000 1.274 549 F CB -0.163 38.419 39.000 -0.696 0.000 1.009 549 F HN 0.119 nan 8.300 nan 0.000 0.485 550 A N 0.597 123.314 122.820 -0.172 0.000 1.908 550 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 550 A C 2.197 179.685 177.584 -0.159 0.000 1.181 550 A CA 1.954 53.874 52.037 -0.196 0.000 0.627 550 A CB -1.122 17.861 19.000 -0.028 0.000 0.818 550 A HN 0.506 nan 8.150 nan 0.000 0.445 551 L N -1.771 119.418 121.223 -0.057 0.000 2.027 551 L HA -0.167 4.172 4.340 -0.000 0.000 0.206 551 L C 2.783 179.605 176.870 -0.080 0.000 1.074 551 L CA 1.575 56.423 54.840 0.013 0.000 0.745 551 L CB -0.442 41.655 42.059 0.064 0.000 0.898 551 L HN 0.243 nan 8.230 nan 0.000 0.433 552 R N -0.211 120.177 120.500 -0.187 0.000 2.117 552 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 552 R C 2.303 178.346 176.300 -0.428 0.000 1.143 552 R CA 1.729 57.679 56.100 -0.250 0.000 0.968 552 R CB -0.363 29.781 30.300 -0.260 0.000 0.863 552 R HN 0.276 nan 8.270 nan 0.000 0.444 553 M N -1.581 117.569 119.600 -0.751 0.000 2.080 553 M HA -0.218 4.261 4.480 -0.000 0.000 0.260 553 M C 1.965 177.973 176.300 -0.487 0.000 1.068 553 M CA 1.885 56.623 55.300 -0.936 0.000 1.109 553 M CB -0.512 31.385 32.600 -1.172 0.000 1.342 553 M HN 0.310 nan 8.290 nan 0.000 0.405 554 H N 0.225 119.126 119.070 -0.281 0.000 2.319 554 H HA -0.194 4.362 4.556 -0.001 0.000 0.299 554 H C 2.056 177.341 175.328 -0.072 0.000 1.092 554 H CA 2.218 58.188 56.048 -0.130 0.000 1.302 554 H CB -0.062 29.645 29.762 -0.091 0.000 1.373 554 H HN 0.528 nan 8.280 nan 0.000 0.497 555 E N 0.111 120.340 120.200 0.048 0.000 2.208 555 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 555 E C 1.794 178.409 176.600 0.025 0.000 0.988 555 E CA 1.203 57.624 56.400 0.035 0.000 0.828 555 E CB 0.064 29.779 29.700 0.026 0.000 0.763 555 E HN 0.347 nan 8.360 nan 0.000 0.478 556 E N 0.872 121.074 120.200 0.003 0.000 2.358 556 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 556 E C 1.791 178.458 176.600 0.112 0.000 1.010 556 E CA 0.949 57.384 56.400 0.058 0.000 0.856 556 E CB -0.107 29.634 29.700 0.068 0.000 0.795 556 E HN 0.398 nan 8.360 nan 0.000 0.504 557 A N -0.031 122.851 122.820 0.104 0.000 1.968 557 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 557 A C 2.199 179.804 177.584 0.034 0.000 1.169 557 A CA 1.515 53.605 52.037 0.088 0.000 0.638 557 A CB -0.467 18.568 19.000 0.059 0.000 0.812 557 A HN 0.328 nan 8.150 nan 0.000 0.446 558 S N -1.034 114.690 115.700 0.039 0.000 2.562 558 S HA 0.060 4.530 4.470 -0.000 0.000 0.221 558 S C 1.708 176.319 174.600 0.019 0.000 0.975 558 S CA 0.246 58.463 58.200 0.028 0.000 0.918 558 S CB -0.236 62.984 63.200 0.034 0.000 0.772 558 S HN 0.520 nan 8.310 nan 0.000 0.531 559 R N 0.858 121.370 120.500 0.021 0.000 2.235 559 R HA 0.126 4.466 4.340 -0.000 0.000 0.213 559 R C 0.484 176.784 176.300 -0.001 0.000 1.059 559 R CA 0.721 56.830 56.100 0.014 0.000 0.997 559 R CB 0.020 30.333 30.300 0.023 0.000 0.884 559 R HN 0.417 nan 8.270 nan 0.000 0.462 560 V N 0.703 120.609 119.914 -0.013 0.000 2.235 560 V HA 0.492 4.611 4.120 -0.000 0.000 0.266 560 V C 0.019 176.096 176.094 -0.027 0.000 1.055 560 V CA -0.612 61.668 62.300 -0.033 0.000 0.844 560 V CB 0.575 32.353 31.823 -0.074 0.000 1.097 560 V HN 0.189 nan 8.190 nan 0.000 0.453 561 A N 4.819 127.630 122.820 -0.014 0.000 2.325 561 A HA 0.737 5.056 4.320 -0.000 0.000 0.260 561 A C 1.153 178.731 177.584 -0.010 0.000 1.133 561 A CA 0.559 52.592 52.037 -0.008 0.000 0.801 561 A CB 0.589 19.588 19.000 -0.003 0.000 1.092 561 A HN 1.675 nan 8.150 nan 0.000 0.504 562 S N -1.865 113.833 115.700 -0.003 0.000 4.406 562 S HA 0.673 5.143 4.470 -0.000 0.000 0.160 562 S C 0.328 174.927 174.600 -0.001 0.000 0.981 562 S CA 0.621 58.820 58.200 -0.001 0.000 1.170 562 S CB 0.216 63.422 63.200 0.010 0.000 1.909 562 S HN 1.871 nan 8.310 nan 0.000 0.836 568 V N 1.279 121.197 119.914 0.008 0.000 2.448 568 V HA 0.615 4.734 4.120 -0.000 0.000 0.295 568 V C -0.121 175.982 176.094 0.016 0.000 1.025 568 V CA -0.537 61.765 62.300 0.004 0.000 0.859 568 V CB 1.572 33.379 31.823 -0.026 0.000 0.988 568 V HN 0.426 nan 8.190 nan 0.000 0.431 569 R N 5.080 125.594 120.500 0.023 0.000 2.637 569 R HA 0.709 5.049 4.340 -0.000 0.000 0.291 569 R C -0.702 175.610 176.300 0.020 0.000 0.963 569 R CA -0.687 55.439 56.100 0.044 0.000 0.901 569 R CB 2.560 32.896 30.300 0.061 0.000 1.160 569 R HN 0.794 nan 8.270 nan 0.000 0.457 570 I N -1.606 118.969 120.570 0.008 0.000 2.982 570 I HA 0.630 4.799 4.170 -0.000 0.000 0.312 570 I C -0.424 175.706 176.117 0.020 0.000 1.041 570 I CA -1.230 60.046 61.300 -0.041 0.000 1.053 570 I CB 1.954 39.865 38.000 -0.149 0.000 1.248 570 I HN 0.480 nan 8.210 nan 0.000 0.471 571 R N 2.818 123.329 120.500 0.019 0.000 2.513 571 R HA 0.724 5.063 4.340 -0.000 0.000 0.301 571 R C -2.108 174.235 176.300 0.073 0.000 0.968 571 R CA -0.514 55.631 56.100 0.076 0.000 0.872 571 R CB 2.006 32.337 30.300 0.053 0.000 1.177 571 R HN 0.676 nan 8.270 nan 0.000 0.444 572 V N 3.193 123.182 119.914 0.123 0.000 2.555 572 V HA 0.710 4.829 4.120 -0.000 0.000 0.302 572 V C 0.196 176.404 176.094 0.190 0.000 1.038 572 V CA -0.625 61.751 62.300 0.126 0.000 0.887 572 V CB 1.890 33.766 31.823 0.088 0.000 0.991 572 V HN 0.940 nan 8.190 nan 0.000 0.434 573 G N 4.113 113.041 108.800 0.212 0.000 2.542 573 G HA2 0.784 4.743 3.960 -0.000 0.000 0.311 573 G HA3 0.784 4.743 3.960 -0.000 0.000 0.311 573 G C -1.093 173.937 174.900 0.217 0.000 1.298 573 G CA -0.679 44.560 45.100 0.232 0.000 0.973 573 G HN 0.524 nan 8.290 nan 0.000 0.487 574 M N 0.849 120.553 119.600 0.174 0.000 2.644 574 M HA 0.536 5.015 4.480 -0.000 0.000 0.304 574 M C -0.993 175.435 176.300 0.214 0.000 1.215 574 M CA -0.933 54.471 55.300 0.174 0.000 0.871 574 M CB 3.018 35.684 32.600 0.111 0.000 1.740 574 M HN 0.732 nan 8.290 nan 0.000 0.464 575 H N -0.423 118.702 119.070 0.091 0.000 3.079 575 H HA 0.611 5.167 4.556 -0.001 0.000 0.356 575 H C -1.914 173.460 175.328 0.076 0.000 1.221 575 H CA -0.583 55.507 56.048 0.071 0.000 1.185 575 H CB 1.828 31.627 29.762 0.062 0.000 1.882 575 H HN 0.636 nan 8.280 nan 0.000 0.543 576 S N 1.937 117.329 115.700 -0.514 0.000 2.503 576 S HA 0.877 5.347 4.470 -0.000 0.000 0.301 576 S C -0.174 174.120 174.600 -0.510 0.000 1.087 576 S CA -0.012 57.984 58.200 -0.341 0.000 1.042 576 S CB 1.662 64.819 63.200 -0.072 0.000 1.043 576 S HN 1.068 nan 8.310 nan 0.000 0.489 577 G N 1.600 110.253 108.800 -0.244 0.000 2.317 577 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 577 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 577 G C -3.679 171.179 174.900 -0.069 0.000 1.287 577 G CA -0.803 44.210 45.100 -0.146 0.000 0.850 577 G HN 0.438 nan 8.290 nan 0.000 0.515 578 P HA 0.485 nan 4.420 nan 0.000 0.271 578 P C -0.621 176.685 177.300 0.010 0.000 1.216 578 P CA -0.242 62.860 63.100 0.003 0.000 0.771 578 P CB 1.528 33.237 31.700 0.016 0.000 0.864 579 V N 4.395 124.332 119.914 0.038 0.000 2.569 579 V HA 0.179 4.299 4.120 -0.000 0.000 0.301 579 V C -0.070 176.090 176.094 0.111 0.000 1.044 579 V CA -0.763 61.561 62.300 0.040 0.000 0.874 579 V CB 2.275 34.090 31.823 -0.015 0.000 1.002 579 V HN 0.215 nan 8.190 nan 0.000 0.424 580 V N 4.030 124.022 119.914 0.129 0.000 2.530 580 V HA 0.786 4.906 4.120 -0.000 0.000 0.282 580 V C 0.559 176.694 176.094 0.069 0.000 1.048 580 V CA -0.040 62.351 62.300 0.153 0.000 0.997 580 V CB 1.290 33.252 31.823 0.232 0.000 0.987 580 V HN 1.009 nan 8.190 nan 0.000 0.477 581 A N 3.500 126.350 122.820 0.050 0.000 2.386 581 A HA 1.034 5.354 4.320 -0.000 0.000 0.311 581 A C 0.078 177.613 177.584 -0.082 0.000 1.068 581 A CA 0.084 52.023 52.037 -0.163 0.000 0.743 581 A CB 2.023 20.955 19.000 -0.112 0.000 1.258 581 A HN 1.415 nan 8.150 nan 0.000 0.429 582 G N -0.833 107.831 108.800 -0.226 0.000 2.340 582 G HA2 0.532 4.492 3.960 -0.000 0.000 0.299 582 G HA3 0.532 4.492 3.960 -0.000 0.000 0.299 582 G C -1.722 173.187 174.900 0.015 0.000 1.291 582 G CA -0.159 44.947 45.100 0.010 0.000 0.841 582 G HN 1.181 nan 8.290 nan 0.000 0.500 583 V N 0.600 120.559 119.914 0.075 0.000 2.427 583 V HA 0.687 4.806 4.120 -0.000 0.000 0.286 583 V C 0.541 176.645 176.094 0.016 0.000 1.034 583 V CA -0.400 61.949 62.300 0.082 0.000 0.893 583 V CB 0.888 32.765 31.823 0.090 0.000 0.982 583 V HN 1.256 nan 8.190 nan 0.000 0.452 584 V N 1.378 121.300 119.914 0.013 0.000 3.001 584 V HA 1.122 5.242 4.120 -0.000 0.000 0.314 584 V C 0.125 176.226 176.094 0.012 0.000 1.099 584 V CA -0.162 62.135 62.300 -0.005 0.000 0.989 584 V CB 1.140 32.949 31.823 -0.024 0.000 1.040 584 V HN 1.782 nan 8.190 nan 0.000 0.434 585 G N 1.341 110.144 108.800 0.006 0.000 2.690 585 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 585 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 585 G C -0.462 174.445 174.900 0.012 0.000 1.277 585 G CA 0.449 45.556 45.100 0.012 0.000 0.799 585 G HN 1.218 nan 8.290 nan 0.000 0.613 586 R N 0.097 120.604 120.500 0.011 0.000 2.171 586 R HA 0.312 4.652 4.340 -0.000 0.000 0.171 586 R C 2.564 178.871 176.300 0.012 0.000 1.662 586 R CA 0.553 56.659 56.100 0.010 0.000 1.323 586 R CB -0.193 30.110 30.300 0.006 0.000 1.180 586 R HN 0.489 nan 8.270 nan 0.000 0.474 587 K N 0.357 120.764 120.400 0.011 0.000 2.074 587 K HA -0.108 4.211 4.320 -0.000 0.000 0.209 587 K C 0.459 177.068 176.600 0.015 0.000 1.048 587 K CA 1.628 57.922 56.287 0.012 0.000 0.926 587 K CB -0.080 32.427 32.500 0.011 0.000 0.713 587 K HN 0.246 nan 8.250 nan 0.000 0.444 588 M N 1.262 120.873 119.600 0.018 0.000 2.182 588 M HA 0.298 4.778 4.480 -0.000 0.000 0.285 588 M C -2.607 173.709 176.300 0.028 0.000 0.956 588 M CA -1.906 53.407 55.300 0.022 0.000 0.878 588 M CB 1.242 33.855 32.600 0.022 0.000 1.373 588 M HN -0.218 nan 8.290 nan 0.000 0.393 589 P HA 0.574 nan 4.420 nan 0.000 0.281 589 P C -1.054 176.281 177.300 0.059 0.000 1.249 589 P CA -0.548 62.576 63.100 0.040 0.000 0.810 589 P CB 0.831 32.554 31.700 0.038 0.000 1.008 590 R N 0.479 121.023 120.500 0.074 0.000 2.740 590 R HA 0.642 4.982 4.340 -0.000 0.000 0.273 590 R C -0.939 175.458 176.300 0.160 0.000 0.998 590 R CA -0.763 55.403 56.100 0.110 0.000 0.900 590 R CB 0.264 30.615 30.300 0.086 0.000 1.223 590 R HN 0.202 nan 8.270 nan 0.000 0.466 594 F N 2.333 122.215 119.950 -0.113 0.000 2.588 594 F HA 0.898 5.425 4.527 -0.001 0.000 0.310 594 F C 0.400 176.192 175.800 -0.014 0.000 1.082 594 F CA 0.712 58.682 58.000 -0.050 0.000 0.929 594 F CB 2.380 41.343 39.000 -0.062 0.000 1.254 594 F HN 0.730 nan 8.300 nan 0.000 0.455 595 G N 4.225 112.373 108.800 -1.087 0.000 2.353 595 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.615 595 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.615 595 G C -0.535 174.127 174.900 -0.396 0.000 1.280 595 G CA -0.283 44.325 45.100 -0.821 0.000 1.000 595 G HN 0.564 nan 8.290 nan 0.000 0.516 596 D N -0.268 119.995 120.400 -0.227 0.000 2.178 596 D HA -0.067 4.572 4.640 -0.000 0.000 0.201 596 D C 2.567 178.869 176.300 0.003 0.000 0.980 596 D CA 1.979 55.919 54.000 -0.101 0.000 0.842 596 D CB -0.258 40.513 40.800 -0.050 0.000 0.948 596 D HN 0.419 nan 8.370 nan 0.000 0.472 597 T N 0.880 115.466 114.554 0.053 0.000 2.652 597 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 597 T C 2.336 177.155 174.700 0.198 0.000 1.039 597 T CA 0.958 63.178 62.100 0.200 0.000 1.153 597 T CB -0.430 68.478 68.868 0.066 0.000 0.863 597 T HN -0.022 nan 8.240 nan 0.000 0.428 598 V N 2.807 122.775 119.914 0.090 0.000 2.282 598 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 598 V C 2.426 178.600 176.094 0.134 0.000 1.057 598 V CA 1.739 64.134 62.300 0.159 0.000 1.032 598 V CB -0.694 31.182 31.823 0.089 0.000 0.645 598 V HN 0.474 nan 8.190 nan 0.000 0.447 599 N N -0.116 118.582 118.700 -0.003 0.000 2.142 599 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 599 N C 1.908 177.360 175.510 -0.097 0.000 1.023 599 N CA 1.912 54.917 53.050 -0.076 0.000 0.852 599 N CB -0.630 37.797 38.487 -0.099 0.000 0.998 599 N HN 0.465 nan 8.380 nan 0.000 0.424 600 T N 1.011 115.521 114.554 -0.073 0.000 2.812 600 T HA 0.028 4.377 4.350 -0.000 0.000 0.264 600 T C 1.972 176.612 174.700 -0.099 0.000 1.042 600 T CA 1.137 63.138 62.100 -0.165 0.000 1.140 600 T CB -0.276 68.348 68.868 -0.407 0.000 0.870 600 T HN 0.321 nan 8.240 nan 0.000 0.445 601 A N 0.944 123.804 122.820 0.068 0.000 2.024 601 A HA -0.093 4.226 4.320 -0.000 0.000 0.220 601 A C 2.517 180.138 177.584 0.063 0.000 1.164 601 A CA 1.996 54.157 52.037 0.207 0.000 0.643 601 A CB -0.854 18.393 19.000 0.413 0.000 0.806 601 A HN 0.451 nan 8.150 nan 0.000 0.451 602 S N -0.777 114.746 115.700 -0.294 0.000 2.371 602 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 602 S C 2.162 176.601 174.600 -0.269 0.000 1.029 602 S CA 1.430 59.184 58.200 -0.743 0.000 0.978 602 S CB -0.225 62.437 63.200 -0.896 0.000 0.833 602 S HN 0.573 nan 8.310 nan 0.000 0.466 603 R N 0.461 120.898 120.500 -0.106 0.000 2.115 603 R HA 0.161 4.500 4.340 -0.000 0.000 0.230 603 R C 2.430 178.840 176.300 0.184 0.000 1.111 603 R CA 1.271 57.427 56.100 0.093 0.000 0.976 603 R CB -0.350 29.997 30.300 0.079 0.000 0.870 603 R HN 0.363 nan 8.270 nan 0.000 0.445 604 M N 0.627 120.296 119.600 0.116 0.000 2.106 604 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 604 M C 2.102 178.584 176.300 0.303 0.000 1.068 604 M CA 1.905 57.353 55.300 0.247 0.000 1.100 604 M CB -0.807 31.884 32.600 0.152 0.000 1.351 604 M HN 0.171 nan 8.290 nan 0.000 0.404 605 E N 0.018 120.319 120.200 0.169 0.000 2.076 605 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 605 E C 1.800 178.442 176.600 0.070 0.000 0.979 605 E CA 1.865 58.353 56.400 0.147 0.000 0.807 605 E CB -0.629 29.174 29.700 0.172 0.000 0.761 605 E HN 0.416 nan 8.360 nan 0.000 0.454 606 S N -1.314 114.397 115.700 0.019 0.000 2.562 606 S HA -0.024 4.446 4.470 -0.000 0.000 0.221 606 S C 0.861 175.354 174.600 -0.179 0.000 0.975 606 S CA 0.444 58.598 58.200 -0.077 0.000 0.918 606 S CB -0.424 62.703 63.200 -0.121 0.000 0.772 606 S HN 0.447 nan 8.310 nan 0.000 0.531 607 H N 0.412 119.458 119.070 -0.040 0.000 2.672 607 H HA 0.482 5.037 4.556 -0.000 0.000 0.277 607 H C 1.251 176.401 175.328 -0.297 0.000 1.074 607 H CA 0.090 56.081 56.048 -0.095 0.000 1.173 607 H CB 0.427 30.172 29.762 -0.028 0.000 1.558 607 H HN 0.493 nan 8.280 nan 0.000 0.539 608 G N -0.322 108.367 108.800 -0.185 0.000 2.525 608 G HA2 0.286 4.246 3.960 -0.000 0.000 0.287 608 G HA3 0.286 4.246 3.960 -0.000 0.000 0.287 608 G C -0.326 174.456 174.900 -0.197 0.000 1.350 608 G CA -0.574 44.294 45.100 -0.387 0.000 1.039 608 G HN 0.124 nan 8.290 nan 0.000 0.513 609 E N -0.468 119.664 120.200 -0.112 0.000 2.195 609 E HA 0.495 4.844 4.350 -0.000 0.000 0.271 609 E C 0.251 176.859 176.600 0.013 0.000 0.923 609 E CA -0.690 55.680 56.400 -0.050 0.000 0.790 609 E CB 1.997 31.672 29.700 -0.041 0.000 1.155 609 E HN 0.609 nan 8.360 nan 0.000 0.402 610 A N 0.872 123.701 122.820 0.015 0.000 2.547 610 A HA 0.322 4.641 4.320 -0.000 0.000 0.233 610 A C 1.375 178.999 177.584 0.068 0.000 1.067 610 A CA 1.049 53.112 52.037 0.045 0.000 0.763 610 A CB -0.496 18.520 19.000 0.028 0.000 1.007 610 A HN 0.887 nan 8.150 nan 0.000 0.506 611 G N 0.249 109.127 108.800 0.129 0.000 2.205 611 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.269 611 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.269 611 G C 0.325 175.190 174.900 -0.059 0.000 0.977 611 G CA 1.315 46.481 45.100 0.109 0.000 0.652 611 G HN 1.012 nan 8.290 nan 0.000 0.539 612 Q N -1.181 118.647 119.800 0.047 0.000 2.572 612 Q HA 0.768 5.108 4.340 -0.000 0.000 0.284 612 Q C -0.367 175.705 176.000 0.120 0.000 1.091 612 Q CA -1.031 54.743 55.803 -0.050 0.000 0.840 612 Q CB 1.766 30.507 28.738 0.005 0.000 1.433 612 Q HN 0.290 nan 8.270 nan 0.000 0.471 613 I N 1.023 121.653 120.570 0.099 0.000 2.411 613 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 613 I C -0.596 175.640 176.117 0.197 0.000 1.012 613 I CA -0.391 61.013 61.300 0.174 0.000 1.119 613 I CB 1.128 39.199 38.000 0.118 0.000 1.261 613 I HN 0.461 nan 8.210 nan 0.000 0.448 614 H N 8.023 127.151 119.070 0.096 0.000 2.705 614 H HA 0.454 5.009 4.556 -0.000 0.000 0.291 614 H C -0.827 174.566 175.328 0.108 0.000 1.085 614 H CA -0.490 55.612 56.048 0.090 0.000 1.357 614 H CB 1.203 31.015 29.762 0.083 0.000 1.419 614 H HN 0.590 nan 8.280 nan 0.000 0.462 615 I N 3.053 123.616 120.570 -0.012 0.000 2.530 615 I HA 0.366 4.535 4.170 -0.000 0.000 0.297 615 I C -0.056 176.071 176.117 0.017 0.000 1.011 615 I CA -0.679 60.637 61.300 0.027 0.000 1.107 615 I CB 2.011 40.056 38.000 0.076 0.000 1.285 615 I HN 0.479 nan 8.210 nan 0.000 0.436 616 S N 3.474 119.217 115.700 0.072 0.000 2.634 616 S HA 0.163 4.633 4.470 -0.000 0.000 0.261 616 S C 0.925 175.674 174.600 0.247 0.000 1.271 616 S CA 0.285 58.550 58.200 0.109 0.000 0.985 616 S CB 1.515 64.851 63.200 0.226 0.000 0.968 616 S HN 0.895 nan 8.310 nan 0.000 0.568 617 E N 1.196 121.534 120.200 0.231 0.000 2.077 617 E HA -0.073 4.276 4.350 -0.000 0.000 0.193 617 E C 2.082 178.830 176.600 0.246 0.000 0.989 617 E CA 1.522 58.107 56.400 0.308 0.000 0.800 617 E CB -0.890 28.930 29.700 0.200 0.000 0.746 617 E HN 0.796 nan 8.360 nan 0.000 0.452 618 A N 0.379 123.318 122.820 0.198 0.000 1.917 618 A HA -0.253 4.066 4.320 -0.000 0.000 0.219 618 A C 2.609 180.233 177.584 0.067 0.000 1.182 618 A CA 1.647 53.753 52.037 0.115 0.000 0.633 618 A CB -1.361 17.678 19.000 0.065 0.000 0.819 618 A HN 0.591 nan 8.150 nan 0.000 0.448 619 C N -2.058 117.298 119.300 0.093 0.000 2.476 619 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 619 C C 2.458 177.457 174.990 0.014 0.000 1.274 619 C CA 1.021 60.066 59.018 0.045 0.000 1.713 619 C CB -1.393 26.391 27.740 0.073 0.000 2.039 619 C HN 0.707 nan 8.230 nan 0.000 0.484 620 Y N 1.137 121.406 120.300 -0.052 0.000 2.114 620 Y HA -0.271 4.278 4.550 -0.001 0.000 0.282 620 Y C 2.485 178.306 175.900 -0.132 0.000 1.165 620 Y CA 2.457 60.456 58.100 -0.169 0.000 1.148 620 Y CB -0.754 37.501 38.460 -0.342 0.000 0.972 620 Y HN 0.449 nan 8.280 nan 0.000 0.504 621 C N -0.885 118.365 119.300 -0.083 0.000 2.435 621 C HA -0.163 4.297 4.460 -0.000 0.000 0.279 621 C C 2.895 177.792 174.990 -0.155 0.000 1.321 621 C CA 0.997 59.941 59.018 -0.123 0.000 1.752 621 C CB -1.721 26.046 27.740 0.045 0.000 1.959 621 C HN 0.781 nan 8.230 nan 0.000 0.500 622 C N 0.406 119.633 119.300 -0.123 0.000 2.437 622 C HA 0.073 4.533 4.460 -0.000 0.000 0.283 622 C C 1.211 176.069 174.990 -0.220 0.000 1.424 622 C CA -0.018 58.914 59.018 -0.142 0.000 1.782 622 C CB -1.716 25.960 27.740 -0.107 0.000 1.833 622 C HN 0.534 nan 8.230 nan 0.000 0.532 623 L N 1.869 122.945 121.223 -0.245 0.000 2.559 623 L HA -0.006 4.334 4.340 -0.000 0.000 0.274 623 L C 1.374 178.147 176.870 -0.161 0.000 1.205 623 L CA 0.238 54.951 54.840 -0.211 0.000 0.907 623 L CB 0.366 42.266 42.059 -0.265 0.000 1.153 623 L HN 0.262 nan 8.230 nan 0.000 0.490 624 R N 0.960 121.400 120.500 -0.100 0.000 2.300 624 R HA 0.081 4.421 4.340 -0.000 0.000 0.199 624 R C 0.633 176.906 176.300 -0.044 0.000 0.920 624 R CA 0.194 56.252 56.100 -0.071 0.000 1.046 624 R CB 0.075 30.341 30.300 -0.057 0.000 0.984 624 R HN 0.508 nan 8.270 nan 0.000 0.493 625 S N 0.245 115.939 115.700 -0.011 0.000 2.539 625 S HA 0.254 4.723 4.470 -0.000 0.000 0.185 625 S C 0.542 175.172 174.600 0.050 0.000 1.181 625 S CA -0.434 57.762 58.200 -0.006 0.000 1.216 625 S CB 0.158 63.340 63.200 -0.031 0.000 1.476 625 S HN 0.010 nan 8.310 nan 0.000 0.395 626 K N 0.877 121.277 120.400 -0.000 0.000 2.127 626 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 626 K C 1.194 177.841 176.600 0.078 0.000 1.047 626 K CA 2.153 58.448 56.287 0.013 0.000 0.927 626 K CB -0.027 32.397 32.500 -0.126 0.000 0.716 626 K HN 0.495 nan 8.250 nan 0.000 0.450 627 E N -0.128 120.074 120.200 0.004 0.000 2.515 627 E HA -0.117 4.233 4.350 -0.000 0.000 0.201 627 E C 0.973 177.542 176.600 -0.052 0.000 1.071 627 E CA 0.688 57.081 56.400 -0.011 0.000 0.880 627 E CB 0.177 29.862 29.700 -0.026 0.000 0.828 627 E HN 0.028 nan 8.360 nan 0.000 0.540 628 R N -1.354 119.059 120.500 -0.145 0.000 2.565 628 R HA 0.271 4.611 4.340 -0.000 0.000 0.347 628 R C 0.049 176.161 176.300 -0.313 0.000 1.010 628 R CA -0.011 55.944 56.100 -0.242 0.000 1.126 628 R CB 0.173 30.277 30.300 -0.326 0.000 1.331 628 R HN 0.105 nan 8.270 nan 0.000 0.552 629 F N 0.294 120.244 119.950 0.001 0.000 2.514 629 F HA 0.276 4.803 4.527 -0.001 0.000 0.281 629 F C 0.417 176.230 175.800 0.023 0.000 1.060 629 F CA 0.045 58.051 58.000 0.011 0.000 1.397 629 F CB 0.428 39.432 39.000 0.007 0.000 1.129 629 F HN 0.001 nan 8.300 nan 0.000 0.620 630 E N 1.556 121.881 120.200 0.209 0.000 2.987 630 E HA -0.196 4.154 4.350 -0.000 0.000 0.173 630 E C -1.011 175.673 176.600 0.140 0.000 1.485 630 E CA -0.019 56.462 56.400 0.135 0.000 0.733 630 E CB -1.232 28.523 29.700 0.092 0.000 1.105 630 E HN 0.319 nan 8.360 nan 0.000 0.390 631 I N 4.236 124.894 120.570 0.147 0.000 2.388 631 I HA 0.250 4.420 4.170 -0.000 0.000 0.281 631 I C 1.457 177.648 176.117 0.123 0.000 1.046 631 I CA -0.483 60.896 61.300 0.132 0.000 1.187 631 I CB 0.868 38.937 38.000 0.116 0.000 1.351 631 I HN 0.276 nan 8.210 nan 0.000 0.472 632 R N 2.739 123.309 120.500 0.117 0.000 2.121 632 R HA 0.098 4.438 4.340 -0.000 0.000 0.206 632 R C 0.668 177.031 176.300 0.106 0.000 1.094 632 R CA 0.118 56.279 56.100 0.102 0.000 1.055 632 R CB 0.329 30.670 30.300 0.068 0.000 0.964 632 R HN 0.508 nan 8.270 nan 0.000 0.473 633 E N 1.897 122.153 120.200 0.093 0.000 2.324 633 E HA 0.025 4.375 4.350 -0.000 0.000 0.271 633 E C -0.713 175.898 176.600 0.018 0.000 1.028 633 E CA -0.019 56.412 56.400 0.051 0.000 0.890 633 E CB 0.618 30.344 29.700 0.044 0.000 1.004 633 E HN 0.053 nan 8.360 nan 0.000 0.431 634 R N 2.257 122.710 120.500 -0.078 0.000 2.674 634 R HA 0.735 5.074 4.340 -0.000 0.000 0.266 634 R C 0.096 176.303 176.300 -0.154 0.000 1.016 634 R CA -0.525 55.418 56.100 -0.261 0.000 1.062 634 R CB 1.819 31.935 30.300 -0.307 0.000 1.142 634 R HN 0.592 nan 8.270 nan 0.000 0.517 635 G N 0.145 108.831 108.800 -0.190 0.000 2.682 635 G HA2 0.423 4.383 3.960 -0.000 0.000 0.303 635 G HA3 0.423 4.383 3.960 -0.000 0.000 0.303 635 G C -1.497 173.350 174.900 -0.090 0.000 1.341 635 G CA -0.774 44.290 45.100 -0.061 0.000 0.784 635 G HN 0.557 nan 8.290 nan 0.000 0.497 636 N N -1.498 117.190 118.700 -0.019 0.000 2.509 636 N HA 0.766 5.506 4.740 -0.000 0.000 0.280 636 N C -1.312 174.200 175.510 0.003 0.000 1.306 636 N CA -0.691 52.333 53.050 -0.043 0.000 0.782 636 N CB 2.975 41.429 38.487 -0.056 0.000 1.493 636 N HN 0.549 nan 8.380 nan 0.000 0.498 637 I N -0.108 120.427 120.570 -0.058 0.000 2.827 637 I HA 0.309 4.479 4.170 -0.000 0.000 0.298 637 I C 0.239 176.251 176.117 -0.176 0.000 1.235 637 I CA -0.298 60.929 61.300 -0.123 0.000 1.021 637 I CB 2.230 40.172 38.000 -0.096 0.000 1.259 637 I HN 0.845 nan 8.210 nan 0.000 0.427 638 T N 2.948 117.352 114.554 -0.249 0.000 3.234 638 T HA 0.078 4.428 4.350 -0.000 0.000 0.235 638 T C 1.376 175.950 174.700 -0.210 0.000 0.971 638 T CA 1.566 63.556 62.100 -0.184 0.000 1.292 638 T CB 0.226 69.024 68.868 -0.117 0.000 0.994 638 T HN 1.577 nan 8.240 nan 0.000 0.412 639 V N -0.083 119.668 119.914 -0.272 0.000 0.647 639 V HA -0.348 3.771 4.120 -0.000 0.000 0.077 639 V C 0.891 176.949 176.094 -0.061 0.000 2.746 639 V CA 3.114 65.312 62.300 -0.171 0.000 3.720 639 V CB -2.296 29.426 31.823 -0.169 0.000 1.185 639 V HN 0.958 nan 8.190 nan 0.000 1.153 640 K N -1.067 119.297 120.400 -0.060 0.000 3.604 640 K HA -0.155 4.165 4.320 -0.000 0.000 0.271 640 K C 1.207 177.787 176.600 -0.033 0.000 1.180 640 K CA 1.500 57.767 56.287 -0.032 0.000 1.017 640 K CB -2.076 30.418 32.500 -0.010 0.000 1.292 640 K HN 1.391 nan 8.250 nan 0.000 0.501 641 G N -0.060 108.713 108.800 -0.046 0.000 2.887 641 G HA2 0.042 4.001 3.960 -0.000 0.000 0.211 641 G HA3 0.042 4.001 3.960 -0.000 0.000 0.211 641 G C 0.568 175.444 174.900 -0.041 0.000 1.152 641 G CA 0.368 45.443 45.100 -0.041 0.000 0.769 641 G HN -0.042 nan 8.290 nan 0.000 0.541 642 K N -1.348 119.022 120.400 -0.049 0.000 2.056 642 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 642 K C 0.887 177.461 176.600 -0.044 0.000 0.900 642 K CA -0.057 56.204 56.287 -0.043 0.000 0.763 642 K CB 0.367 32.839 32.500 -0.047 0.000 1.558 642 K HN 0.021 nan 8.250 nan 0.000 0.448 643 G N 0.057 108.833 108.800 -0.041 0.000 3.152 643 G HA2 0.177 4.137 3.960 -0.000 0.000 0.157 643 G HA3 0.177 4.137 3.960 -0.000 0.000 0.157 643 G C -0.677 174.190 174.900 -0.056 0.000 1.786 643 G CA 0.288 45.364 45.100 -0.041 0.000 1.055 643 G HN 0.352 nan 8.290 nan 0.000 0.528 644 T N 0.831 115.354 114.554 -0.052 0.000 2.812 644 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 644 T C -0.336 174.326 174.700 -0.063 0.000 0.990 644 T CA -0.224 61.837 62.100 -0.065 0.000 0.960 644 T CB 1.548 70.382 68.868 -0.057 0.000 0.948 644 T HN 0.365 nan 8.240 nan 0.000 0.438 645 M N 2.739 122.292 119.600 -0.078 0.000 2.537 645 M HA 0.591 5.070 4.480 -0.000 0.000 0.324 645 M C -0.060 176.185 176.300 -0.092 0.000 1.187 645 M CA -0.983 54.275 55.300 -0.071 0.000 0.993 645 M CB 1.604 34.158 32.600 -0.078 0.000 1.666 645 M HN 0.609 nan 8.290 nan 0.000 0.461 646 R N 1.847 122.290 120.500 -0.095 0.000 2.441 646 R HA 0.501 4.841 4.340 -0.000 0.000 0.284 646 R C -0.870 175.301 176.300 -0.215 0.000 1.070 646 R CA 0.013 56.009 56.100 -0.173 0.000 1.047 646 R CB 0.936 31.125 30.300 -0.185 0.000 1.016 646 R HN 0.817 nan 8.270 nan 0.000 0.477 647 T N 0.036 114.384 114.554 -0.342 0.000 2.864 647 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 647 T C -1.148 173.193 174.700 -0.597 0.000 1.082 647 T CA -0.745 61.144 62.100 -0.352 0.000 1.009 647 T CB 1.007 69.625 68.868 -0.418 0.000 1.234 647 T HN 0.476 nan 8.240 nan 0.000 0.526 648 Y N -0.637 119.586 120.300 -0.129 0.000 2.477 648 Y HA 0.720 5.270 4.550 -0.001 0.000 0.347 648 Y C -0.661 175.245 175.900 0.009 0.000 0.981 648 Y CA -1.195 56.863 58.100 -0.069 0.000 1.033 648 Y CB 1.915 40.319 38.460 -0.093 0.000 1.245 648 Y HN 0.565 nan 8.280 nan 0.000 0.455 649 L N 3.284 124.617 121.223 0.183 0.000 2.330 649 L HA 0.635 4.974 4.340 -0.000 0.000 0.271 649 L C -1.080 175.866 176.870 0.127 0.000 1.013 649 L CA -0.572 54.368 54.840 0.167 0.000 0.816 649 L CB 1.884 44.025 42.059 0.137 0.000 1.287 649 L HN 0.549 nan 8.230 nan 0.000 0.435 650 L N 1.341 122.620 121.223 0.093 0.000 2.482 650 L HA 0.460 4.799 4.340 -0.000 0.000 0.269 650 L C -0.514 176.357 176.870 0.002 0.000 0.967 650 L CA -0.073 54.801 54.840 0.057 0.000 0.851 650 L CB 1.913 44.004 42.059 0.053 0.000 1.242 650 L HN 0.634 nan 8.230 nan 0.000 0.404 651 S N 4.696 120.391 115.700 -0.010 0.000 2.601 651 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 651 S C -2.256 172.293 174.600 -0.084 0.000 1.305 651 S CA -0.896 57.265 58.200 -0.064 0.000 1.022 651 S CB 0.977 64.157 63.200 -0.033 0.000 0.940 651 S HN 0.527 nan 8.310 nan 0.000 0.525 652 P HA 0.326 nan 4.420 nan 0.000 0.202 652 P C -1.333 175.925 177.300 -0.070 0.000 1.871 652 P CA -0.493 62.534 63.100 -0.122 0.000 1.068 652 P CB -0.082 31.469 31.700 -0.248 0.000 1.818 653 L N 0.000 121.200 121.223 -0.038 0.000 2.949 653 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 653 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 653 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 653 L HN 0.000 nan 8.230 nan 0.000 0.502