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_B DATA FIRST_RESID 467 DATA SEQUENCE SAPAQEHPEA TVLFSDIVGF TEIASRSSPL EVXSLLDELY QRFDAAIEEY DATA SEQUENCE PQLYKVETIG DAYMVVCNVT VPCDDHADVL LEFALRMHEE ASRVAXXXXE DATA SEQUENCE PVRIRVGMHS GPVVAGVVGR KMPRFXLFGD TVNTASRMES HGEAGQIHIS DATA SEQUENCE EACYXCLRSK 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 0.000 174.604 174.600 0.007 0.000 1.055 467 S CA 0.000 58.204 58.200 0.007 0.000 1.107 467 S CB 0.000 63.210 63.200 0.017 0.000 0.593 468 A N 2.706 125.533 122.820 0.012 0.000 2.302 468 A HA 0.816 5.136 4.320 -0.000 0.000 0.285 468 A C -2.306 175.290 177.584 0.020 0.000 1.105 468 A CA -1.062 50.982 52.037 0.011 0.000 0.816 468 A CB -0.678 18.329 19.000 0.011 0.000 1.067 468 A HN 0.514 nan 8.150 nan 0.000 0.489 469 P HA 0.413 nan 4.420 nan 0.000 0.275 469 P C 0.031 177.339 177.300 0.014 0.000 1.270 469 P CA -0.142 62.960 63.100 0.004 0.000 0.791 469 P CB 0.251 31.946 31.700 -0.009 0.000 1.089 470 A N 0.217 123.037 122.820 0.000 0.000 2.466 470 A HA 0.174 4.494 4.320 -0.000 0.000 0.238 470 A C -0.000 177.583 177.584 -0.001 0.000 1.074 470 A CA 0.308 52.347 52.037 0.004 0.000 0.774 470 A CB -0.409 18.573 19.000 -0.029 0.000 1.015 470 A HN 0.539 nan 8.150 nan 0.000 0.498 471 Q N -0.290 119.515 119.800 0.008 0.000 2.372 471 Q HA 0.331 4.671 4.340 -0.000 0.000 0.273 471 Q C -1.090 174.869 176.000 -0.068 0.000 1.078 471 Q CA -0.501 55.257 55.803 -0.076 0.000 0.806 471 Q CB 2.379 31.005 28.738 -0.187 0.000 1.332 471 Q HN 0.855 nan 8.270 nan 0.000 0.435 472 E N 1.870 122.013 120.200 -0.095 0.000 2.130 472 E HA 0.144 4.493 4.350 -0.000 0.000 0.284 472 E C -1.187 175.324 176.600 -0.149 0.000 1.018 472 E CA -0.411 55.966 56.400 -0.039 0.000 0.817 472 E CB 0.514 30.211 29.700 -0.005 0.000 1.078 472 E HN 0.480 nan 8.360 nan 0.000 0.396 473 H N 5.487 124.549 119.070 -0.014 0.000 2.705 473 H HA 0.140 4.696 4.556 -0.000 0.000 0.291 473 H C -1.735 173.566 175.328 -0.045 0.000 1.085 473 H CA -2.084 53.943 56.048 -0.034 0.000 1.357 473 H CB 1.089 30.822 29.762 -0.050 0.000 1.419 473 H HN 0.496 nan 8.280 nan 0.000 0.462 474 P HA -0.108 nan 4.420 nan 0.000 0.226 474 P C -0.231 177.069 177.300 -0.000 0.000 1.153 474 P CA 0.991 64.097 63.100 0.010 0.000 0.777 474 P CB 0.651 32.351 31.700 -0.000 0.000 0.794 475 E N -0.794 119.391 120.200 -0.025 0.000 2.404 475 E HA 0.568 4.917 4.350 -0.000 0.000 0.298 475 E C -1.642 174.760 176.600 -0.329 0.000 0.908 475 E CA -0.582 55.769 56.400 -0.081 0.000 0.808 475 E CB 1.065 30.775 29.700 0.018 0.000 1.380 475 E HN -0.071 nan 8.360 nan 0.000 0.392 476 A N 2.509 125.139 122.820 -0.317 0.000 2.530 476 A HA 0.878 5.198 4.320 -0.000 0.000 0.288 476 A C -0.851 176.617 177.584 -0.194 0.000 1.172 476 A CA -0.611 51.154 52.037 -0.455 0.000 0.733 476 A CB 2.224 21.075 19.000 -0.247 0.000 1.320 476 A HN 0.360 nan 8.150 nan 0.000 0.419 477 T N 0.441 114.959 114.554 -0.059 0.000 2.841 477 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 477 T C -0.964 173.742 174.700 0.010 0.000 1.000 477 T CA -0.319 61.815 62.100 0.058 0.000 0.977 477 T CB 1.395 70.373 68.868 0.183 0.000 0.979 477 T HN 0.627 nan 8.240 nan 0.000 0.446 478 V N 3.856 123.783 119.914 0.022 0.000 2.604 478 V HA 0.646 4.765 4.120 -0.000 0.000 0.305 478 V C -0.556 175.559 176.094 0.034 0.000 1.043 478 V CA -0.920 61.384 62.300 0.005 0.000 0.888 478 V CB 1.885 33.741 31.823 0.056 0.000 0.995 478 V HN 0.785 nan 8.190 nan 0.000 0.429 479 L N 4.294 125.478 121.223 -0.064 0.000 2.385 479 L HA 0.743 5.083 4.340 -0.000 0.000 0.273 479 L C -1.697 175.080 176.870 -0.155 0.000 0.990 479 L CA -0.218 54.616 54.840 -0.010 0.000 0.821 479 L CB 1.664 43.726 42.059 0.005 0.000 1.279 479 L HN 0.517 nan 8.230 nan 0.000 0.412 480 F N 2.760 122.750 119.950 0.067 0.000 2.508 480 F HA 0.615 5.142 4.527 -0.001 0.000 0.325 480 F C 0.288 176.135 175.800 0.079 0.000 1.090 480 F CA -0.291 57.754 58.000 0.075 0.000 0.945 480 F CB 2.325 41.364 39.000 0.066 0.000 1.156 480 F HN 0.412 nan 8.300 nan 0.000 0.463 481 S N 1.757 117.623 115.700 0.278 0.000 2.526 481 S HA 0.535 5.005 4.470 -0.000 0.000 0.293 481 S C -1.643 173.087 174.600 0.217 0.000 1.092 481 S CA -0.596 57.718 58.200 0.189 0.000 0.980 481 S CB 1.159 64.415 63.200 0.093 0.000 1.048 481 S HN 0.663 nan 8.310 nan 0.000 0.483 482 D N 2.219 122.695 120.400 0.127 0.000 2.645 482 D HA 0.403 5.043 4.640 -0.000 0.000 0.228 482 D C -0.627 175.677 176.300 0.006 0.000 1.148 482 D CA -0.415 53.623 54.000 0.063 0.000 0.860 482 D CB 1.799 42.631 40.800 0.052 0.000 1.548 482 D HN 0.511 nan 8.370 nan 0.000 0.460 483 I N 1.641 122.158 120.570 -0.088 0.000 2.496 483 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 483 I C 0.493 176.625 176.117 0.025 0.000 1.080 483 I CA -0.462 60.798 61.300 -0.066 0.000 1.404 483 I CB 1.083 38.980 38.000 -0.172 0.000 1.403 483 I HN -0.041 nan 8.210 nan 0.000 0.539 484 V N 5.637 125.584 119.914 0.054 0.000 2.614 484 V HA 0.198 4.318 4.120 -0.000 0.000 0.291 484 V C 1.137 177.292 176.094 0.102 0.000 1.049 484 V CA 0.197 62.538 62.300 0.068 0.000 1.038 484 V CB 0.896 32.751 31.823 0.054 0.000 0.980 484 V HN 1.119 nan 8.190 nan 0.000 0.481 485 G N 3.965 112.821 108.800 0.094 0.000 2.366 485 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.299 485 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.299 485 G C 0.370 175.354 174.900 0.139 0.000 1.020 485 G CA 0.664 45.817 45.100 0.089 0.000 1.026 485 G HN 0.784 nan 8.290 nan 0.000 0.512 486 F N 0.567 120.514 119.950 -0.006 0.000 2.206 486 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 486 F C 2.578 178.371 175.800 -0.012 0.000 1.090 486 F CA 2.121 60.114 58.000 -0.011 0.000 1.323 486 F CB -0.300 38.697 39.000 -0.005 0.000 1.028 486 F HN 0.226 nan 8.300 nan 0.000 0.492 487 T N 0.277 114.860 114.554 0.047 0.000 2.833 487 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 487 T C 1.643 176.293 174.700 -0.083 0.000 1.054 487 T CA 1.727 63.800 62.100 -0.045 0.000 1.135 487 T CB -0.280 68.594 68.868 0.011 0.000 0.869 487 T HN 0.424 nan 8.240 nan 0.000 0.466 488 E N 0.740 120.909 120.200 -0.050 0.000 2.152 488 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 488 E C 2.046 178.591 176.600 -0.091 0.000 0.983 488 E CA 0.766 57.135 56.400 -0.053 0.000 0.818 488 E CB -0.198 29.489 29.700 -0.022 0.000 0.758 488 E HN 0.475 nan 8.360 nan 0.000 0.467 489 I N 1.193 121.680 120.570 -0.137 0.000 2.406 489 I HA -0.153 4.016 4.170 -0.000 0.000 0.249 489 I C 2.502 178.463 176.117 -0.261 0.000 1.122 489 I CA 0.762 61.952 61.300 -0.183 0.000 1.431 489 I CB -0.245 37.640 38.000 -0.192 0.000 1.087 489 I HN 0.093 nan 8.210 nan 0.000 0.424 490 A N 0.264 122.859 122.820 -0.375 0.000 1.898 490 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 490 A C 2.471 179.942 177.584 -0.189 0.000 1.183 490 A CA 1.628 53.454 52.037 -0.352 0.000 0.622 490 A CB -0.620 18.117 19.000 -0.437 0.000 0.824 490 A HN 0.319 nan 8.150 nan 0.000 0.444 491 S N -0.192 115.420 115.700 -0.147 0.000 2.383 491 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 491 S C 1.554 176.108 174.600 -0.078 0.000 1.030 491 S CA 1.494 59.639 58.200 -0.092 0.000 1.002 491 S CB -0.223 62.935 63.200 -0.069 0.000 0.829 491 S HN 0.568 nan 8.310 nan 0.000 0.467 492 R N 1.168 121.617 120.500 -0.085 0.000 2.721 492 R HA 0.296 4.636 4.340 -0.000 0.000 0.296 492 R C 0.093 176.352 176.300 -0.068 0.000 1.174 492 R CA -0.037 56.024 56.100 -0.066 0.000 1.129 492 R CB 0.325 30.591 30.300 -0.056 0.000 1.316 492 R HN 0.417 nan 8.270 nan 0.000 0.571 493 S N -2.945 112.708 115.700 -0.080 0.000 2.671 493 S HA 0.229 4.699 4.470 -0.000 0.000 0.270 493 S C -0.866 173.689 174.600 -0.075 0.000 1.166 493 S CA -0.975 57.182 58.200 -0.072 0.000 0.868 493 S CB 0.997 64.150 63.200 -0.077 0.000 1.190 493 S HN -0.033 nan 8.310 nan 0.000 0.494 494 S N 0.523 116.186 115.700 -0.062 0.000 2.610 494 S HA 0.630 5.100 4.470 -0.000 0.000 0.273 494 S C -1.908 172.656 174.600 -0.059 0.000 1.274 494 S CA -1.535 56.634 58.200 -0.052 0.000 1.023 494 S CB 0.643 63.822 63.200 -0.035 0.000 0.962 494 S HN 0.518 nan 8.310 nan 0.000 0.523 495 P HA -0.017 nan 4.420 nan 0.000 0.219 495 P C 1.410 178.702 177.300 -0.013 0.000 1.150 495 P CA 0.276 63.356 63.100 -0.034 0.000 0.814 495 P CB 0.101 31.791 31.700 -0.017 0.000 0.787 496 L N 0.021 121.238 121.223 -0.010 0.000 2.313 496 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 496 L C 1.747 178.614 176.870 -0.005 0.000 1.119 496 L CA 1.907 56.747 54.840 -0.000 0.000 0.809 496 L CB -1.023 41.036 42.059 0.000 0.000 0.933 496 L HN 0.060 nan 8.230 nan 0.000 0.449 497 E N -1.220 118.969 120.200 -0.019 0.000 2.086 497 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 497 E C 1.140 177.723 176.600 -0.028 0.000 0.975 497 E CA 0.051 56.437 56.400 -0.024 0.000 0.813 497 E CB 0.083 29.763 29.700 -0.034 0.000 0.768 497 E HN 0.188 nan 8.360 nan 0.000 0.457 501 L N 1.942 123.147 121.223 -0.030 0.000 2.012 501 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 501 L C 2.172 178.969 176.870 -0.121 0.000 1.073 501 L CA 1.667 56.481 54.840 -0.044 0.000 0.748 501 L CB -0.225 41.841 42.059 0.012 0.000 0.891 501 L HN 0.395 nan 8.230 nan 0.000 0.431 502 L N 0.404 121.553 121.223 -0.123 0.000 2.042 502 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 502 L C 2.071 178.581 176.870 -0.599 0.000 1.076 502 L CA 2.260 56.866 54.840 -0.390 0.000 0.749 502 L CB -0.768 41.115 42.059 -0.293 0.000 0.893 502 L HN 0.372 nan 8.230 nan 0.000 0.432 503 D N -1.265 118.977 120.400 -0.264 0.000 2.224 503 D HA -0.179 4.461 4.640 -0.000 0.000 0.205 503 D C 2.065 178.314 176.300 -0.085 0.000 0.965 503 D CA 0.670 54.617 54.000 -0.088 0.000 0.852 503 D CB 0.076 40.894 40.800 0.029 0.000 0.947 503 D HN 0.356 nan 8.370 nan 0.000 0.494 504 E N -0.172 119.949 120.200 -0.133 0.000 2.031 504 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 504 E C 2.145 178.624 176.600 -0.202 0.000 0.994 504 E CA 0.565 56.893 56.400 -0.121 0.000 0.800 504 E CB -0.320 29.314 29.700 -0.110 0.000 0.752 504 E HN 0.264 nan 8.360 nan 0.000 0.447 505 L N 0.713 121.732 121.223 -0.341 0.000 2.013 505 L HA -0.234 4.105 4.340 -0.000 0.000 0.212 505 L C 2.374 178.845 176.870 -0.666 0.000 1.073 505 L CA 1.758 56.244 54.840 -0.589 0.000 0.753 505 L CB -0.894 40.744 42.059 -0.701 0.000 0.890 505 L HN 0.182 nan 8.230 nan 0.000 0.432 506 Y N 0.090 120.138 120.300 -0.420 0.000 2.165 506 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 506 Y C 2.739 178.591 175.900 -0.079 0.000 1.155 506 Y CA 1.503 59.481 58.100 -0.204 0.000 1.164 506 Y CB -1.017 37.463 38.460 0.034 0.000 0.978 506 Y HN 0.424 nan 8.280 nan 0.000 0.513 507 Q N -0.570 119.284 119.800 0.090 0.000 2.224 507 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 507 Q C 2.293 178.327 176.000 0.057 0.000 0.970 507 Q CA 0.975 56.826 55.803 0.080 0.000 0.865 507 Q CB -0.082 28.685 28.738 0.049 0.000 0.922 507 Q HN 0.455 nan 8.270 nan 0.000 0.445 508 R N -0.374 120.109 120.500 -0.028 0.000 2.062 508 R HA -0.053 4.286 4.340 -0.000 0.000 0.226 508 R C 2.077 178.476 176.300 0.166 0.000 1.125 508 R CA 0.872 56.981 56.100 0.015 0.000 0.966 508 R CB -0.193 30.066 30.300 -0.070 0.000 0.861 508 R HN 0.193 nan 8.270 nan 0.000 0.433 509 F N 2.081 121.993 119.950 -0.064 0.000 2.065 509 F HA -0.233 4.294 4.527 0.000 0.000 0.298 509 F C 2.065 177.944 175.800 0.132 0.000 1.112 509 F CA 1.141 59.082 58.000 -0.098 0.000 1.212 509 F CB -1.047 37.572 39.000 -0.634 0.000 0.975 509 F HN 0.002 nan 8.300 nan 0.000 0.476 510 D N -0.202 120.403 120.400 0.343 0.000 2.221 510 D HA -0.107 4.532 4.640 -0.000 0.000 0.204 510 D C 2.253 178.670 176.300 0.195 0.000 0.982 510 D CA 1.289 55.451 54.000 0.269 0.000 0.857 510 D CB -0.390 40.535 40.800 0.208 0.000 0.934 510 D HN 0.255 nan 8.370 nan 0.000 0.475 511 A N 0.591 123.521 122.820 0.184 0.000 1.935 511 A HA 0.178 4.498 4.320 -0.000 0.000 0.214 511 A C 2.244 179.944 177.584 0.193 0.000 1.178 511 A CA 1.403 53.531 52.037 0.151 0.000 0.640 511 A CB -0.330 18.739 19.000 0.116 0.000 0.825 511 A HN 0.202 nan 8.150 nan 0.000 0.447 512 A N -0.492 122.490 122.820 0.270 0.000 1.968 512 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 512 A C 1.993 179.855 177.584 0.462 0.000 1.169 512 A CA 1.187 53.443 52.037 0.364 0.000 0.638 512 A CB -0.428 18.805 19.000 0.389 0.000 0.812 512 A HN 0.490 nan 8.150 nan 0.000 0.446 513 I N -0.517 120.259 120.570 0.343 0.000 3.111 513 I HA -0.081 4.089 4.170 -0.000 0.000 0.272 513 I C 1.504 177.676 176.117 0.092 0.000 1.268 513 I CA 0.615 61.950 61.300 0.059 0.000 1.467 513 I CB -0.037 37.869 38.000 -0.156 0.000 1.087 513 I HN 0.262 nan 8.210 nan 0.000 0.467 514 E N 0.971 121.246 120.200 0.125 0.000 2.268 514 E HA -0.193 4.156 4.350 -0.000 0.000 0.195 514 E C 1.465 178.098 176.600 0.054 0.000 0.995 514 E CA 0.827 57.269 56.400 0.071 0.000 0.836 514 E CB -0.058 29.681 29.700 0.065 0.000 0.763 514 E HN 0.648 nan 8.360 nan 0.000 0.491 515 E N -0.537 119.717 120.200 0.091 0.000 2.502 515 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 515 E C -0.141 176.290 176.600 -0.281 0.000 1.062 515 E CA 0.224 56.580 56.400 -0.074 0.000 0.867 515 E CB 0.045 29.686 29.700 -0.099 0.000 0.888 515 E HN 0.291 nan 8.360 nan 0.000 0.510 516 Y N 0.560 120.825 120.300 -0.059 0.000 2.638 516 Y HA 0.191 4.741 4.550 -0.001 0.000 0.367 516 Y C -1.685 174.144 175.900 -0.118 0.000 1.001 516 Y CA -2.157 55.882 58.100 -0.103 0.000 1.133 516 Y CB 0.927 39.248 38.460 -0.230 0.000 1.199 516 Y HN 0.023 nan 8.280 nan 0.000 0.642 517 P HA -0.188 nan 4.420 nan 0.000 0.221 517 P C 0.540 177.845 177.300 0.008 0.000 1.145 517 P CA 1.303 64.404 63.100 0.002 0.000 0.795 517 P CB 0.476 32.169 31.700 -0.011 0.000 0.775 518 Q N -0.434 119.380 119.800 0.024 0.000 2.291 518 Q HA 0.017 4.356 4.340 -0.000 0.000 0.205 518 Q C 1.021 177.031 176.000 0.018 0.000 0.970 518 Q CA 0.648 56.468 55.803 0.027 0.000 0.876 518 Q CB -0.588 28.183 28.738 0.054 0.000 0.935 518 Q HN 0.334 nan 8.270 nan 0.000 0.455 519 L N 0.563 121.781 121.223 -0.009 0.000 2.312 519 L HA 0.346 4.686 4.340 -0.000 0.000 0.281 519 L C -0.733 176.130 176.870 -0.013 0.000 1.070 519 L CA -1.007 53.798 54.840 -0.059 0.000 0.805 519 L CB 0.532 42.446 42.059 -0.241 0.000 1.174 519 L HN 0.090 nan 8.230 nan 0.000 0.434 520 Y N 3.563 123.791 120.300 -0.120 0.000 2.364 520 Y HA 0.461 5.011 4.550 -0.000 0.000 0.340 520 Y C -0.334 175.483 175.900 -0.139 0.000 0.975 520 Y CA -1.011 57.024 58.100 -0.108 0.000 1.089 520 Y CB 1.269 39.691 38.460 -0.064 0.000 1.192 520 Y HN 0.567 nan 8.280 nan 0.000 0.454 521 K N 3.530 123.477 120.400 -0.755 0.000 2.238 521 K HA 0.856 5.176 4.320 -0.000 0.000 0.239 521 K C -1.997 174.054 176.600 -0.915 0.000 0.987 521 K CA -0.848 55.005 56.287 -0.724 0.000 0.857 521 K CB 1.933 34.117 32.500 -0.527 0.000 1.154 521 K HN 0.340 nan 8.250 nan 0.000 0.439 522 V N 1.098 120.552 119.914 -0.766 0.000 2.697 522 V HA 0.254 4.374 4.120 -0.000 0.000 0.300 522 V C -1.173 174.574 176.094 -0.578 0.000 1.115 522 V CA -0.928 61.053 62.300 -0.532 0.000 0.912 522 V CB 1.411 33.077 31.823 -0.262 0.000 1.024 522 V HN 0.946 nan 8.190 nan 0.000 0.431 523 E N 2.370 122.256 120.200 -0.524 0.000 2.194 523 E HA 0.432 4.782 4.350 -0.000 0.000 0.284 523 E C -0.028 176.456 176.600 -0.193 0.000 1.035 523 E CA -0.380 55.723 56.400 -0.495 0.000 0.836 523 E CB 1.679 30.872 29.700 -0.845 0.000 1.070 523 E HN 0.738 nan 8.360 nan 0.000 0.401 524 T N 0.141 114.666 114.554 -0.049 0.000 2.929 524 T HA 0.258 4.608 4.350 -0.000 0.000 0.284 524 T C 1.452 176.200 174.700 0.081 0.000 1.014 524 T CA -0.946 61.180 62.100 0.044 0.000 1.051 524 T CB 0.892 69.843 68.868 0.138 0.000 1.028 524 T HN 0.347 nan 8.240 nan 0.000 0.485 525 I N 1.924 122.538 120.570 0.073 0.000 2.236 525 I HA -0.121 4.049 4.170 -0.000 0.000 0.249 525 I C 2.489 178.657 176.117 0.084 0.000 1.102 525 I CA 1.954 63.298 61.300 0.074 0.000 1.365 525 I CB -1.464 36.572 38.000 0.060 0.000 1.051 525 I HN 1.001 nan 8.210 nan 0.000 0.420 526 G N -0.366 108.485 108.800 0.084 0.000 2.848 526 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.208 526 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.208 526 G C 0.475 175.428 174.900 0.088 0.000 1.152 526 G CA 0.596 45.744 45.100 0.079 0.000 0.789 526 G HN 0.494 nan 8.290 nan 0.000 0.531 527 D N -2.055 118.419 120.400 0.123 0.000 2.458 527 D HA -0.144 4.495 4.640 -0.000 0.000 0.173 527 D C 1.019 177.444 176.300 0.208 0.000 0.913 527 D CA 0.933 55.019 54.000 0.143 0.000 0.996 527 D CB -1.719 39.061 40.800 -0.032 0.000 1.052 527 D HN 0.646 nan 8.370 nan 0.000 0.478 528 A N 0.225 123.168 122.820 0.205 0.000 2.440 528 A HA 0.415 4.735 4.320 -0.000 0.000 0.251 528 A C -0.337 177.436 177.584 0.314 0.000 1.089 528 A CA -0.054 52.158 52.037 0.292 0.000 0.779 528 A CB 0.133 19.365 19.000 0.386 0.000 1.022 528 A HN 0.228 nan 8.150 nan 0.000 0.492 529 Y N 2.717 123.157 120.300 0.232 0.000 2.336 529 Y HA 0.489 5.039 4.550 -0.000 0.000 0.335 529 Y C 0.138 176.012 175.900 -0.044 0.000 1.046 529 Y CA -0.168 58.008 58.100 0.128 0.000 1.198 529 Y CB 0.862 39.534 38.460 0.353 0.000 1.182 529 Y HN 0.712 nan 8.280 nan 0.000 0.502 530 M N 7.272 126.589 119.600 -0.471 0.000 2.326 530 M HA 0.702 5.181 4.480 -0.000 0.000 0.306 530 M C -2.233 173.762 176.300 -0.508 0.000 1.054 530 M CA -0.706 54.229 55.300 -0.608 0.000 0.922 530 M CB 1.315 33.405 32.600 -0.850 0.000 1.632 530 M HN 0.444 nan 8.290 nan 0.000 0.436 531 V N 4.433 124.145 119.914 -0.336 0.000 2.789 531 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 531 V C -1.167 174.854 176.094 -0.122 0.000 1.073 531 V CA -0.819 61.374 62.300 -0.179 0.000 0.921 531 V CB 1.853 33.666 31.823 -0.015 0.000 1.009 531 V HN 0.720 nan 8.190 nan 0.000 0.426 532 V N 3.423 123.314 119.914 -0.038 0.000 2.841 532 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 532 V C -1.104 174.993 176.094 0.004 0.000 1.090 532 V CA -0.274 62.017 62.300 -0.014 0.000 0.930 532 V CB 2.022 33.849 31.823 0.006 0.000 1.014 532 V HN 1.120 nan 8.190 nan 0.000 0.425 533 C N 5.379 124.670 119.300 -0.015 0.000 2.507 533 C HA 0.721 5.180 4.460 -0.000 0.000 0.319 533 C C 0.660 175.593 174.990 -0.095 0.000 1.208 533 C CA 0.151 59.166 59.018 -0.005 0.000 1.619 533 C CB 0.774 28.561 27.740 0.078 0.000 2.230 533 C HN 1.253 nan 8.230 nan 0.000 0.492 534 N N 2.875 121.520 118.700 -0.091 0.000 2.926 534 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 534 N C -0.035 175.342 175.510 -0.221 0.000 1.100 534 N CA 1.216 54.176 53.050 -0.151 0.000 0.777 534 N CB -1.048 37.238 38.487 -0.335 0.000 1.112 534 N HN 0.539 nan 8.380 nan 0.000 0.552 535 V N -1.327 118.428 119.914 -0.266 0.000 3.151 535 V HA 0.086 4.206 4.120 -0.000 0.000 0.241 535 V C 2.072 177.958 176.094 -0.347 0.000 1.173 535 V CA 1.866 63.830 62.300 -0.560 0.000 1.154 535 V CB 0.360 31.911 31.823 -0.453 0.000 0.898 535 V HN 0.655 nan 8.190 nan 0.000 0.473 536 T N -1.645 112.799 114.554 -0.184 0.000 2.896 536 T HA 0.108 4.458 4.350 -0.000 0.000 0.238 536 T C 0.697 175.352 174.700 -0.074 0.000 1.045 536 T CA 0.541 62.550 62.100 -0.152 0.000 1.248 536 T CB -0.355 68.404 68.868 -0.181 0.000 0.955 536 T HN 0.056 nan 8.240 nan 0.000 0.416 537 V N 4.642 124.527 119.914 -0.048 0.000 2.407 537 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 537 V C -2.384 173.709 176.094 -0.001 0.000 1.037 537 V CA -2.083 60.205 62.300 -0.019 0.000 0.900 537 V CB 0.809 32.626 31.823 -0.011 0.000 0.983 537 V HN 0.437 nan 8.190 nan 0.000 0.459 538 P HA 0.077 nan 4.420 nan 0.000 0.262 538 P C -0.581 176.741 177.300 0.037 0.000 1.182 538 P CA 0.104 63.221 63.100 0.028 0.000 0.761 538 P CB 0.230 31.947 31.700 0.029 0.000 0.795 539 C N 3.574 122.911 119.300 0.060 0.000 2.982 539 C HA 0.206 4.666 4.460 -0.000 0.000 0.372 539 C C 1.354 176.437 174.990 0.155 0.000 1.061 539 C CA -0.385 58.687 59.018 0.089 0.000 1.309 539 C CB -0.310 27.485 27.740 0.093 0.000 1.766 539 C HN 0.743 nan 8.230 nan 0.000 0.504 540 D N 2.423 122.890 120.400 0.113 0.000 2.224 540 D HA -0.066 4.573 4.640 -0.000 0.000 0.205 540 D C 1.052 177.381 176.300 0.048 0.000 0.965 540 D CA 1.443 55.515 54.000 0.120 0.000 0.852 540 D CB 0.371 41.207 40.800 0.059 0.000 0.947 540 D HN 0.793 nan 8.370 nan 0.000 0.494 541 D N -0.472 119.939 120.400 0.019 0.000 3.071 541 D HA -0.011 4.629 4.640 -0.000 0.000 0.259 541 D C 0.866 177.130 176.300 -0.060 0.000 1.331 541 D CA -0.302 53.664 54.000 -0.057 0.000 0.861 541 D CB -0.928 39.872 40.800 -0.001 0.000 1.059 541 D HN 0.535 nan 8.370 nan 0.000 0.486 542 H N -0.527 118.552 119.070 0.015 0.000 2.387 542 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 542 H C 1.936 177.267 175.328 0.005 0.000 1.090 542 H CA 1.614 57.669 56.048 0.012 0.000 1.332 542 H CB -0.335 29.425 29.762 -0.003 0.000 1.386 542 H HN 0.229 nan 8.280 nan 0.000 0.516 543 A N 0.930 123.571 122.820 -0.298 0.000 1.969 543 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 543 A C 1.656 179.182 177.584 -0.097 0.000 1.169 543 A CA 1.701 53.653 52.037 -0.142 0.000 0.635 543 A CB -0.470 18.401 19.000 -0.213 0.000 0.810 543 A HN 0.532 nan 8.150 nan 0.000 0.445 544 D N -0.428 119.939 120.400 -0.055 0.000 2.084 544 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 544 D C 1.928 178.324 176.300 0.160 0.000 0.985 544 D CA 1.385 55.437 54.000 0.087 0.000 0.826 544 D CB -0.265 40.625 40.800 0.150 0.000 0.978 544 D HN 0.179 nan 8.370 nan 0.000 0.456 545 V N 0.734 120.735 119.914 0.144 0.000 2.287 545 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 545 V C 2.244 178.451 176.094 0.188 0.000 1.053 545 V CA 1.165 63.592 62.300 0.210 0.000 1.027 545 V CB -0.423 31.514 31.823 0.188 0.000 0.646 545 V HN 0.187 nan 8.190 nan 0.000 0.447 546 L N -0.665 120.623 121.223 0.107 0.000 2.056 546 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 546 L C 2.155 179.047 176.870 0.036 0.000 1.078 546 L CA 1.594 56.483 54.840 0.082 0.000 0.749 546 L CB -0.763 41.334 42.059 0.062 0.000 0.901 546 L HN 0.193 nan 8.230 nan 0.000 0.433 547 L N -0.565 120.624 121.223 -0.056 0.000 2.079 547 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 547 L C 2.520 179.352 176.870 -0.063 0.000 1.081 547 L CA 1.942 56.668 54.840 -0.189 0.000 0.752 547 L CB -0.228 41.490 42.059 -0.569 0.000 0.896 547 L HN 0.499 nan 8.230 nan 0.000 0.433 548 E N -0.599 119.673 120.200 0.120 0.000 2.072 548 E HA -0.287 4.062 4.350 -0.000 0.000 0.191 548 E C 2.084 178.748 176.600 0.106 0.000 0.985 548 E CA 1.168 57.731 56.400 0.271 0.000 0.801 548 E CB -0.182 29.767 29.700 0.415 0.000 0.750 548 E HN 0.421 nan 8.360 nan 0.000 0.452 549 F N 1.042 120.864 119.950 -0.213 0.000 2.269 549 F HA -0.075 4.451 4.527 -0.000 0.000 0.301 549 F C 1.917 177.542 175.800 -0.292 0.000 1.082 549 F CA 1.268 58.945 58.000 -0.538 0.000 1.360 549 F CB -0.318 38.235 39.000 -0.745 0.000 1.041 549 F HN 0.063 nan 8.300 nan 0.000 0.512 550 A N 0.199 122.878 122.820 -0.236 0.000 1.969 550 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 550 A C 2.233 179.747 177.584 -0.118 0.000 1.169 550 A CA 1.495 53.392 52.037 -0.233 0.000 0.635 550 A CB -1.001 17.959 19.000 -0.068 0.000 0.810 550 A HN 0.457 nan 8.150 nan 0.000 0.445 551 L N -1.082 120.108 121.223 -0.056 0.000 2.093 551 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 551 L C 2.686 179.532 176.870 -0.039 0.000 1.085 551 L CA 1.513 56.360 54.840 0.012 0.000 0.755 551 L CB -0.365 41.735 42.059 0.070 0.000 0.904 551 L HN 0.361 nan 8.230 nan 0.000 0.435 552 R N 0.578 120.979 120.500 -0.165 0.000 2.073 552 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 552 R C 2.206 178.320 176.300 -0.311 0.000 1.134 552 R CA 1.825 57.802 56.100 -0.205 0.000 0.952 552 R CB -0.449 29.698 30.300 -0.256 0.000 0.850 552 R HN 0.193 nan 8.270 nan 0.000 0.433 553 M N -0.878 118.337 119.600 -0.641 0.000 2.082 553 M HA -0.213 4.266 4.480 -0.000 0.000 0.258 553 M C 2.164 178.329 176.300 -0.224 0.000 1.069 553 M CA 2.176 57.074 55.300 -0.669 0.000 1.102 553 M CB -0.584 31.337 32.600 -1.131 0.000 1.336 553 M HN 0.316 nan 8.290 nan 0.000 0.404 554 H N 0.027 118.996 119.070 -0.169 0.000 2.387 554 H HA -0.131 4.424 4.556 -0.000 0.000 0.299 554 H C 1.993 177.314 175.328 -0.011 0.000 1.099 554 H CA 1.808 57.826 56.048 -0.050 0.000 1.315 554 H CB -0.067 29.669 29.762 -0.044 0.000 1.380 554 H HN 0.471 nan 8.280 nan 0.000 0.513 555 E N 0.307 120.561 120.200 0.090 0.000 2.031 555 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 555 E C 2.053 178.687 176.600 0.057 0.000 0.994 555 E CA 0.974 57.412 56.400 0.063 0.000 0.800 555 E CB 0.062 29.790 29.700 0.047 0.000 0.752 555 E HN 0.468 nan 8.360 nan 0.000 0.447 556 E N 0.640 120.878 120.200 0.063 0.000 2.160 556 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 556 E C 1.985 178.617 176.600 0.053 0.000 0.991 556 E CA 1.067 57.518 56.400 0.084 0.000 0.810 556 E CB -0.246 29.561 29.700 0.179 0.000 0.742 556 E HN 0.268 nan 8.360 nan 0.000 0.466 557 A N 1.247 124.117 122.820 0.084 0.000 2.015 557 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 557 A C 2.304 179.891 177.584 0.004 0.000 1.163 557 A CA 1.679 53.725 52.037 0.015 0.000 0.646 557 A CB -0.350 18.668 19.000 0.030 0.000 0.806 557 A HN 0.303 nan 8.150 nan 0.000 0.448 558 S N 0.061 115.778 115.700 0.029 0.000 2.562 558 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 558 S C 1.290 175.898 174.600 0.012 0.000 0.975 558 S CA 0.306 58.521 58.200 0.025 0.000 0.918 558 S CB -0.261 62.963 63.200 0.040 0.000 0.772 558 S HN 0.696 nan 8.310 nan 0.000 0.531 559 R N 1.155 121.658 120.500 0.006 0.000 2.568 559 R HA 0.411 4.751 4.340 -0.000 0.000 0.288 559 R C -0.725 175.562 176.300 -0.021 0.000 1.077 559 R CA -0.133 55.966 56.100 -0.002 0.000 1.102 559 R CB -0.260 30.044 30.300 0.006 0.000 1.278 559 R HN 0.260 nan 8.270 nan 0.000 0.560 560 V N 0.537 120.431 119.914 -0.033 0.000 2.735 560 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 560 V C -0.028 176.047 176.094 -0.032 0.000 1.061 560 V CA -0.973 61.298 62.300 -0.049 0.000 0.913 560 V CB 1.802 33.569 31.823 -0.093 0.000 1.005 560 V HN 0.392 nan 8.190 nan 0.000 0.428 567 P HA 0.201 nan 4.420 nan 0.000 0.274 567 P C -0.466 176.840 177.300 0.010 0.000 1.237 567 P CA -0.114 62.989 63.100 0.005 0.000 0.793 567 P CB 0.741 32.447 31.700 0.012 0.000 0.977 568 V N 3.148 123.064 119.914 0.005 0.000 2.509 568 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 568 V C 0.716 176.821 176.094 0.019 0.000 1.047 568 V CA -0.297 62.009 62.300 0.009 0.000 0.952 568 V CB 0.767 32.580 31.823 -0.016 0.000 0.988 568 V HN 0.449 nan 8.190 nan 0.000 0.469 569 R N 4.352 124.871 120.500 0.031 0.000 2.732 569 R HA 0.744 5.083 4.340 -0.000 0.000 0.278 569 R C -0.715 175.598 176.300 0.022 0.000 0.976 569 R CA -0.702 55.424 56.100 0.044 0.000 0.963 569 R CB 2.235 32.571 30.300 0.060 0.000 1.150 569 R HN 0.796 nan 8.270 nan 0.000 0.478 570 I N -1.959 118.604 120.570 -0.010 0.000 2.846 570 I HA 0.616 4.786 4.170 -0.000 0.000 0.307 570 I C -0.678 175.439 176.117 -0.000 0.000 1.053 570 I CA -1.227 60.036 61.300 -0.061 0.000 1.050 570 I CB 2.318 40.215 38.000 -0.173 0.000 1.239 570 I HN 0.433 nan 8.210 nan 0.000 0.439 571 R N 3.390 123.906 120.500 0.026 0.000 2.393 571 R HA 0.751 5.090 4.340 -0.000 0.000 0.315 571 R C -1.910 174.443 176.300 0.088 0.000 0.952 571 R CA -0.513 55.639 56.100 0.087 0.000 0.842 571 R CB 1.928 32.270 30.300 0.070 0.000 1.163 571 R HN 0.689 nan 8.270 nan 0.000 0.450 572 V N 3.058 123.059 119.914 0.145 0.000 2.628 572 V HA 0.735 4.854 4.120 -0.000 0.000 0.306 572 V C 0.253 176.462 176.094 0.192 0.000 1.045 572 V CA -0.667 61.718 62.300 0.142 0.000 0.905 572 V CB 1.940 33.838 31.823 0.125 0.000 0.997 572 V HN 0.942 nan 8.190 nan 0.000 0.436 573 G N 3.619 112.540 108.800 0.201 0.000 2.571 573 G HA2 0.807 4.767 3.960 -0.000 0.000 0.304 573 G HA3 0.807 4.767 3.960 -0.000 0.000 0.304 573 G C -1.253 173.756 174.900 0.182 0.000 1.314 573 G CA -0.702 44.526 45.100 0.214 0.000 0.975 573 G HN 0.522 nan 8.290 nan 0.000 0.485 574 M N 0.862 120.543 119.600 0.134 0.000 2.501 574 M HA 0.474 4.953 4.480 -0.000 0.000 0.293 574 M C -1.108 175.294 176.300 0.171 0.000 1.192 574 M CA -0.826 54.551 55.300 0.129 0.000 0.886 574 M CB 3.118 35.757 32.600 0.065 0.000 1.710 574 M HN 0.791 nan 8.290 nan 0.000 0.457 575 H N -0.222 118.878 119.070 0.049 0.000 3.037 575 H HA 0.730 5.286 4.556 -0.000 0.000 0.355 575 H C -1.858 173.498 175.328 0.046 0.000 1.263 575 H CA -0.499 55.569 56.048 0.034 0.000 1.129 575 H CB 1.978 31.755 29.762 0.026 0.000 1.861 575 H HN 0.638 nan 8.280 nan 0.000 0.546 576 S N 1.110 116.409 115.700 -0.668 0.000 2.568 576 S HA 0.876 5.346 4.470 -0.000 0.000 0.293 576 S C -0.427 173.875 174.600 -0.496 0.000 1.089 576 S CA -0.083 57.889 58.200 -0.378 0.000 0.945 576 S CB 1.773 64.905 63.200 -0.112 0.000 1.077 576 S HN 1.096 nan 8.310 nan 0.000 0.485 577 G N 1.312 109.984 108.800 -0.213 0.000 2.315 577 G HA2 0.460 4.419 3.960 -0.000 0.000 0.294 577 G HA3 0.460 4.419 3.960 -0.000 0.000 0.294 577 G C -3.657 171.208 174.900 -0.057 0.000 1.300 577 G CA -0.799 44.230 45.100 -0.117 0.000 0.843 577 G HN 0.459 nan 8.290 nan 0.000 0.527 578 P HA 0.470 nan 4.420 nan 0.000 0.269 578 P C -0.556 176.750 177.300 0.009 0.000 1.209 578 P CA -0.204 62.899 63.100 0.004 0.000 0.776 578 P CB 1.429 33.137 31.700 0.014 0.000 0.876 579 V N 3.505 123.442 119.914 0.039 0.000 2.686 579 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 579 V C 0.026 176.190 176.094 0.117 0.000 1.065 579 V CA -0.832 61.491 62.300 0.039 0.000 0.894 579 V CB 2.488 34.306 31.823 -0.009 0.000 1.004 579 V HN 0.226 nan 8.190 nan 0.000 0.424 580 V N 3.751 123.751 119.914 0.143 0.000 2.546 580 V HA 0.805 4.924 4.120 -0.000 0.000 0.284 580 V C 0.480 176.638 176.094 0.107 0.000 1.050 580 V CA 0.088 62.496 62.300 0.181 0.000 0.981 580 V CB 1.517 33.516 31.823 0.292 0.000 0.990 580 V HN 1.065 nan 8.190 nan 0.000 0.474 581 A N 3.428 126.305 122.820 0.094 0.000 2.449 581 A HA 1.003 5.323 4.320 -0.000 0.000 0.302 581 A C -0.074 177.494 177.584 -0.027 0.000 1.048 581 A CA 0.114 52.090 52.037 -0.102 0.000 0.708 581 A CB 2.030 20.975 19.000 -0.091 0.000 1.274 581 A HN 1.331 nan 8.150 nan 0.000 0.410 582 G N -0.738 107.963 108.800 -0.165 0.000 2.428 582 G HA2 0.667 4.627 3.960 -0.000 0.000 0.304 582 G HA3 0.667 4.627 3.960 -0.000 0.000 0.304 582 G C -0.979 173.934 174.900 0.023 0.000 1.303 582 G CA 0.238 45.351 45.100 0.021 0.000 0.825 582 G HN 2.008 nan 8.290 nan 0.000 0.484 583 V N -1.254 118.707 119.914 0.080 0.000 2.483 583 V HA 0.876 4.996 4.120 -0.000 0.000 0.295 583 V C 0.314 176.418 176.094 0.016 0.000 1.035 583 V CA -0.649 61.702 62.300 0.084 0.000 0.896 583 V CB 0.841 32.727 31.823 0.105 0.000 0.986 583 V HN 1.633 nan 8.190 nan 0.000 0.447 584 V N 1.219 121.139 119.914 0.010 0.000 2.769 584 V HA 1.108 5.228 4.120 -0.000 0.000 0.312 584 V C 0.372 176.472 176.094 0.010 0.000 1.061 584 V CA 0.018 62.314 62.300 -0.007 0.000 0.931 584 V CB 0.662 32.468 31.823 -0.029 0.000 1.010 584 V HN 2.548 nan 8.190 nan 0.000 0.433 585 G N 2.287 111.089 108.800 0.003 0.000 2.619 585 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 585 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 585 G C -0.534 174.372 174.900 0.010 0.000 1.256 585 G CA 0.259 45.364 45.100 0.009 0.000 0.826 585 G HN 1.123 nan 8.290 nan 0.000 0.619 586 R N 0.391 120.897 120.500 0.009 0.000 1.933 586 R HA 0.310 4.650 4.340 -0.000 0.000 0.167 586 R C 2.829 179.135 176.300 0.011 0.000 1.823 586 R CA 0.602 56.708 56.100 0.009 0.000 1.418 586 R CB -0.259 30.044 30.300 0.005 0.000 1.174 586 R HN 0.623 nan 8.270 nan 0.000 0.476 587 K N 0.162 120.568 120.400 0.010 0.000 2.152 587 K HA -0.136 4.183 4.320 -0.000 0.000 0.206 587 K C 0.365 176.974 176.600 0.015 0.000 1.048 587 K CA 1.281 57.575 56.287 0.011 0.000 0.933 587 K CB -0.011 32.495 32.500 0.010 0.000 0.721 587 K HN 0.090 nan 8.250 nan 0.000 0.447 588 M N 2.216 121.826 119.600 0.017 0.000 1.987 588 M HA 0.418 4.898 4.480 -0.000 0.000 0.298 588 M C -2.823 173.493 176.300 0.027 0.000 0.892 588 M CA -3.532 51.781 55.300 0.022 0.000 0.885 588 M CB 1.579 34.192 32.600 0.022 0.000 1.469 588 M HN -0.094 nan 8.290 nan 0.000 0.389 589 P HA 0.470 nan 4.420 nan 0.000 0.276 589 P C -1.170 176.166 177.300 0.060 0.000 1.244 589 P CA -0.464 62.661 63.100 0.041 0.000 0.801 589 P CB 0.894 32.618 31.700 0.040 0.000 1.006 590 R N 1.829 122.373 120.500 0.074 0.000 2.621 590 R HA 0.408 4.748 4.340 -0.000 0.000 0.284 590 R C -1.039 175.354 176.300 0.154 0.000 0.998 590 R CA -0.700 55.462 56.100 0.103 0.000 0.895 590 R CB 1.248 31.589 30.300 0.068 0.000 1.195 590 R HN 0.373 nan 8.270 nan 0.000 0.450 594 F N 2.478 122.378 119.950 -0.083 0.000 2.574 594 F HA 0.917 5.444 4.527 -0.001 0.000 0.313 594 F C 0.053 175.848 175.800 -0.008 0.000 1.130 594 F CA 0.436 58.414 58.000 -0.037 0.000 0.936 594 F CB 2.189 41.158 39.000 -0.051 0.000 1.219 594 F HN 0.649 nan 8.300 nan 0.000 0.445 595 G N 4.611 112.849 108.800 -0.936 0.000 2.369 595 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.295 595 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.295 595 G C -0.777 173.869 174.900 -0.423 0.000 1.298 595 G CA -0.149 44.423 45.100 -0.880 0.000 0.940 595 G HN 0.776 nan 8.290 nan 0.000 0.536 596 D N -1.019 119.214 120.400 -0.279 0.000 2.178 596 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 596 D C 2.359 178.635 176.300 -0.040 0.000 0.974 596 D CA 2.473 56.388 54.000 -0.141 0.000 0.841 596 D CB 0.204 40.952 40.800 -0.087 0.000 0.953 596 D HN 0.340 nan 8.370 nan 0.000 0.478 597 T N -0.878 113.682 114.554 0.010 0.000 2.777 597 T HA -0.096 4.253 4.350 -0.000 0.000 0.266 597 T C 2.035 176.839 174.700 0.173 0.000 1.040 597 T CA 1.102 63.298 62.100 0.160 0.000 1.141 597 T CB -0.226 68.686 68.868 0.074 0.000 0.868 597 T HN -0.007 nan 8.240 nan 0.000 0.444 598 V N 2.871 122.836 119.914 0.085 0.000 2.295 598 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 598 V C 2.388 178.562 176.094 0.133 0.000 1.049 598 V CA 1.543 63.950 62.300 0.178 0.000 1.024 598 V CB -0.689 31.209 31.823 0.125 0.000 0.648 598 V HN 0.459 nan 8.190 nan 0.000 0.447 599 N N 0.326 119.016 118.700 -0.018 0.000 2.104 599 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 599 N C 1.887 177.329 175.510 -0.113 0.000 1.024 599 N CA 2.054 55.045 53.050 -0.098 0.000 0.853 599 N CB -0.829 37.588 38.487 -0.117 0.000 1.008 599 N HN 0.478 nan 8.380 nan 0.000 0.424 600 T N 1.108 115.606 114.554 -0.093 0.000 2.777 600 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 600 T C 2.040 176.665 174.700 -0.124 0.000 1.040 600 T CA 1.248 63.224 62.100 -0.207 0.000 1.141 600 T CB -0.381 68.210 68.868 -0.461 0.000 0.868 600 T HN 0.352 nan 8.240 nan 0.000 0.444 601 A N 1.121 123.992 122.820 0.085 0.000 1.940 601 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 601 A C 2.555 180.254 177.584 0.192 0.000 1.176 601 A CA 2.160 54.339 52.037 0.236 0.000 0.631 601 A CB -1.026 18.212 19.000 0.396 0.000 0.814 601 A HN 0.450 nan 8.150 nan 0.000 0.446 602 S N -0.924 114.729 115.700 -0.078 0.000 2.355 602 S HA -0.173 4.296 4.470 -0.000 0.000 0.222 602 S C 2.176 176.670 174.600 -0.177 0.000 1.031 602 S CA 1.559 59.456 58.200 -0.504 0.000 0.993 602 S CB -0.271 62.391 63.200 -0.897 0.000 0.859 602 S HN 0.543 nan 8.310 nan 0.000 0.453 603 R N 0.460 120.878 120.500 -0.137 0.000 2.127 603 R HA 0.097 4.437 4.340 -0.000 0.000 0.238 603 R C 2.342 178.628 176.300 -0.023 0.000 1.134 603 R CA 1.408 57.450 56.100 -0.095 0.000 0.975 603 R CB -0.307 29.827 30.300 -0.277 0.000 0.865 603 R HN 0.399 nan 8.270 nan 0.000 0.447 604 M N 0.254 119.859 119.600 0.008 0.000 2.229 604 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 604 M C 2.020 178.516 176.300 0.327 0.000 1.063 604 M CA 1.406 56.795 55.300 0.149 0.000 1.114 604 M CB -0.710 31.916 32.600 0.044 0.000 1.387 604 M HN 0.180 nan 8.290 nan 0.000 0.420 605 E N 0.669 120.996 120.200 0.211 0.000 2.028 605 E HA -0.124 4.225 4.350 -0.000 0.000 0.190 605 E C 1.934 178.628 176.600 0.158 0.000 0.984 605 E CA 1.889 58.407 56.400 0.197 0.000 0.800 605 E CB -0.045 29.771 29.700 0.193 0.000 0.758 605 E HN 0.493 nan 8.360 nan 0.000 0.448 606 S N -0.195 115.594 115.700 0.149 0.000 2.400 606 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 606 S C 1.555 176.213 174.600 0.097 0.000 1.025 606 S CA 1.399 59.667 58.200 0.114 0.000 0.993 606 S CB -0.627 62.633 63.200 0.099 0.000 0.808 606 S HN 0.348 nan 8.310 nan 0.000 0.478 607 H N 1.367 120.445 119.070 0.014 0.000 2.539 607 H HA 0.482 5.038 4.556 -0.000 0.000 0.269 607 H C 1.490 176.673 175.328 -0.241 0.000 0.980 607 H CA -0.078 55.952 56.048 -0.031 0.000 1.152 607 H CB -0.428 29.371 29.762 0.062 0.000 1.407 607 H HN 0.528 nan 8.280 nan 0.000 0.564 608 G N -0.390 108.331 108.800 -0.131 0.000 2.582 608 G HA2 0.295 4.255 3.960 -0.000 0.000 0.232 608 G HA3 0.295 4.255 3.960 -0.000 0.000 0.232 608 G C -0.340 174.430 174.900 -0.215 0.000 1.458 608 G CA -0.426 44.423 45.100 -0.418 0.000 1.062 608 G HN 0.117 nan 8.290 nan 0.000 0.566 609 E N -0.784 119.348 120.200 -0.113 0.000 2.292 609 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 609 E C -0.174 176.437 176.600 0.018 0.000 0.881 609 E CA -0.692 55.675 56.400 -0.055 0.000 0.754 609 E CB 1.925 31.586 29.700 -0.066 0.000 1.201 609 E HN 0.637 nan 8.360 nan 0.000 0.425 610 A N 0.896 123.730 122.820 0.023 0.000 2.567 610 A HA 0.377 4.697 4.320 -0.000 0.000 0.240 610 A C 1.280 178.913 177.584 0.082 0.000 1.053 610 A CA 1.274 53.345 52.037 0.057 0.000 0.755 610 A CB -0.451 18.572 19.000 0.039 0.000 0.978 610 A HN 0.938 nan 8.150 nan 0.000 0.507 611 G N 1.285 110.179 108.800 0.158 0.000 2.162 611 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.260 611 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.260 611 G C 0.139 175.065 174.900 0.044 0.000 0.976 611 G CA 0.886 46.093 45.100 0.179 0.000 0.655 611 G HN 1.030 nan 8.290 nan 0.000 0.533 612 Q N -1.161 118.701 119.800 0.104 0.000 2.552 612 Q HA 0.784 5.124 4.340 -0.000 0.000 0.289 612 Q C -0.523 175.530 176.000 0.088 0.000 1.097 612 Q CA -1.041 54.743 55.803 -0.032 0.000 0.812 612 Q CB 1.995 30.735 28.738 0.002 0.000 1.460 612 Q HN 0.307 nan 8.270 nan 0.000 0.452 613 I N 0.572 121.170 120.570 0.047 0.000 2.433 613 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 613 I C -0.686 175.532 176.117 0.169 0.000 1.001 613 I CA -0.546 60.830 61.300 0.127 0.000 1.119 613 I CB 1.639 39.673 38.000 0.057 0.000 1.289 613 I HN 0.456 nan 8.210 nan 0.000 0.438 614 H N 7.616 126.728 119.070 0.070 0.000 2.646 614 H HA 0.600 5.155 4.556 -0.000 0.000 0.328 614 H C -1.468 173.913 175.328 0.088 0.000 0.998 614 H CA -0.693 55.398 56.048 0.071 0.000 1.225 614 H CB 1.799 31.605 29.762 0.074 0.000 1.457 614 H HN 0.647 nan 8.280 nan 0.000 0.505 615 I N 2.426 122.944 120.570 -0.086 0.000 2.730 615 I HA 0.452 4.622 4.170 -0.000 0.000 0.298 615 I C -0.396 175.711 176.117 -0.017 0.000 1.089 615 I CA -0.744 60.533 61.300 -0.039 0.000 1.041 615 I CB 2.417 40.428 38.000 0.019 0.000 1.235 615 I HN 0.530 nan 8.210 nan 0.000 0.423 616 S N 2.866 118.600 115.700 0.056 0.000 2.645 616 S HA 0.191 4.661 4.470 -0.000 0.000 0.266 616 S C 0.876 175.622 174.600 0.243 0.000 1.258 616 S CA 0.041 58.317 58.200 0.127 0.000 0.990 616 S CB 1.667 65.028 63.200 0.268 0.000 0.967 616 S HN 0.898 nan 8.310 nan 0.000 0.556 617 E N 1.092 121.468 120.200 0.295 0.000 2.085 617 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 617 E C 2.116 178.827 176.600 0.184 0.000 0.994 617 E CA 1.308 57.915 56.400 0.346 0.000 0.801 617 E CB -0.697 29.194 29.700 0.318 0.000 0.743 617 E HN 0.815 nan 8.360 nan 0.000 0.453 618 A N 0.558 123.471 122.820 0.154 0.000 1.908 618 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 618 A C 2.539 180.118 177.584 -0.008 0.000 1.181 618 A CA 1.568 53.641 52.037 0.059 0.000 0.627 618 A CB -1.300 17.721 19.000 0.035 0.000 0.818 618 A HN 0.610 nan 8.150 nan 0.000 0.445 619 C N -1.960 117.348 119.300 0.014 0.000 2.450 619 C HA 0.102 4.561 4.460 -0.000 0.000 0.279 619 C C 1.615 176.587 174.990 -0.031 0.000 1.335 619 C CA 0.116 59.120 59.018 -0.023 0.000 1.749 619 C CB -1.382 26.363 27.740 0.008 0.000 1.963 619 C HN 0.570 nan 8.230 nan 0.000 0.501 623 L N 3.100 124.178 121.223 -0.242 0.000 2.462 623 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 623 L C 1.404 178.174 176.870 -0.167 0.000 1.166 623 L CA 0.999 55.721 54.840 -0.195 0.000 0.880 623 L CB 0.457 42.401 42.059 -0.191 0.000 1.142 623 L HN 0.141 nan 8.230 nan 0.000 0.473 624 R N 1.699 122.142 120.500 -0.094 0.000 2.066 624 R HA 0.148 4.488 4.340 -0.000 0.000 0.224 624 R C 0.644 176.922 176.300 -0.036 0.000 1.122 624 R CA 0.665 56.721 56.100 -0.073 0.000 0.974 624 R CB -0.519 29.750 30.300 -0.051 0.000 0.871 624 R HN 0.622 nan 8.270 nan 0.000 0.435 625 S N 2.058 117.777 115.700 0.031 0.000 3.548 625 S HA 0.186 4.655 4.470 -0.000 0.000 0.195 625 S C 0.814 175.489 174.600 0.126 0.000 1.432 625 S CA -0.137 58.092 58.200 0.050 0.000 1.087 625 S CB 0.345 63.567 63.200 0.036 0.000 1.337 625 S HN 0.158 nan 8.310 nan 0.000 0.505 626 K N 1.705 122.139 120.400 0.057 0.000 2.242 626 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 626 K C 2.099 178.803 176.600 0.174 0.000 1.045 626 K CA 1.577 57.933 56.287 0.114 0.000 0.930 626 K CB 0.012 32.488 32.500 -0.040 0.000 0.726 626 K HN 0.559 nan 8.250 nan 0.000 0.462 627 E N 0.816 121.056 120.200 0.067 0.000 2.385 627 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 627 E C 1.485 178.055 176.600 -0.050 0.000 1.013 627 E CA 0.624 57.040 56.400 0.025 0.000 0.866 627 E CB 0.033 29.732 29.700 -0.001 0.000 0.832 627 E HN 0.271 nan 8.360 nan 0.000 0.500 628 R N -0.291 120.107 120.500 -0.169 0.000 2.236 628 R HA 0.151 4.491 4.340 -0.000 0.000 0.208 628 R C -0.001 175.947 176.300 -0.588 0.000 1.036 628 R CA 0.492 56.330 56.100 -0.437 0.000 1.001 628 R CB 0.026 29.908 30.300 -0.696 0.000 0.896 628 R HN 0.054 nan 8.270 nan 0.000 0.464 629 F N 0.311 120.283 119.950 0.037 0.000 2.492 629 F HA 0.248 4.775 4.527 -0.001 0.000 0.327 629 F C 0.577 176.401 175.800 0.039 0.000 1.079 629 F CA -1.115 56.908 58.000 0.039 0.000 0.967 629 F CB 1.222 40.251 39.000 0.049 0.000 1.169 629 F HN -0.225 nan 8.300 nan 0.000 0.472 630 E N 3.190 123.509 120.200 0.198 0.000 2.515 630 E HA 0.157 4.507 4.350 -0.000 0.000 0.315 630 E C -0.283 176.386 176.600 0.115 0.000 1.523 630 E CA -0.079 56.394 56.400 0.122 0.000 1.704 630 E CB -0.175 29.571 29.700 0.076 0.000 1.395 630 E HN 0.449 nan 8.360 nan 0.000 0.490 631 I N 1.684 122.334 120.570 0.134 0.000 2.556 631 I HA 0.025 4.194 4.170 -0.000 0.000 0.284 631 I C 0.546 176.689 176.117 0.044 0.000 1.114 631 I CA 0.242 61.579 61.300 0.063 0.000 1.418 631 I CB 0.291 38.291 38.000 -0.000 0.000 1.394 631 I HN 0.012 nan 8.210 nan 0.000 0.552 632 R N 4.596 125.128 120.500 0.053 0.000 2.532 632 R HA 0.321 4.661 4.340 -0.000 0.000 0.295 632 R C -0.433 175.899 176.300 0.053 0.000 0.968 632 R CA -0.807 55.319 56.100 0.044 0.000 0.916 632 R CB 1.294 31.608 30.300 0.022 0.000 1.124 632 R HN 0.512 nan 8.270 nan 0.000 0.463 633 E N 2.653 122.854 120.200 0.002 0.000 2.299 633 E HA -0.054 4.296 4.350 -0.000 0.000 0.272 633 E C 0.488 176.961 176.600 -0.211 0.000 1.043 633 E CA 0.035 56.292 56.400 -0.238 0.000 0.895 633 E CB 0.718 30.295 29.700 -0.205 0.000 1.011 633 E HN 0.423 nan 8.360 nan 0.000 0.432 634 R N 3.115 123.449 120.500 -0.278 0.000 2.051 634 R HA 0.076 4.416 4.340 -0.000 0.000 0.225 634 R C 0.686 176.893 176.300 -0.155 0.000 1.155 634 R CA 1.414 57.426 56.100 -0.146 0.000 0.945 634 R CB 0.050 30.320 30.300 -0.051 0.000 0.840 634 R HN 0.754 nan 8.270 nan 0.000 0.432 635 G N -0.497 108.171 108.800 -0.220 0.000 2.302 635 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.276 635 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.276 635 G C -1.638 173.193 174.900 -0.115 0.000 1.316 635 G CA -0.730 44.277 45.100 -0.154 0.000 0.988 635 G HN 0.278 nan 8.290 nan 0.000 0.479 636 N N 1.176 119.836 118.700 -0.066 0.000 2.408 636 N HA 0.557 5.297 4.740 -0.000 0.000 0.257 636 N C 0.301 175.803 175.510 -0.014 0.000 1.064 636 N CA 0.005 53.032 53.050 -0.038 0.000 0.952 636 N CB 0.830 39.301 38.487 -0.026 0.000 1.093 636 N HN 0.809 nan 8.380 nan 0.000 0.490 637 I N -1.601 118.971 120.570 0.004 0.000 2.693 637 I HA 0.598 4.768 4.170 -0.000 0.000 0.303 637 I C 0.474 176.608 176.117 0.028 0.000 1.025 637 I CA -0.944 60.376 61.300 0.032 0.000 1.086 637 I CB 2.117 40.165 38.000 0.079 0.000 1.268 637 I HN 0.248 nan 8.210 nan 0.000 0.440 638 T N 2.460 117.038 114.554 0.041 0.000 2.889 638 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 638 T C -0.429 174.308 174.700 0.062 0.000 0.995 638 T CA -0.474 61.645 62.100 0.032 0.000 1.092 638 T CB 1.395 70.279 68.868 0.027 0.000 0.954 638 T HN 0.503 nan 8.240 nan 0.000 0.506 639 V N 3.961 123.867 119.914 -0.013 0.000 2.531 639 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 639 V C 0.287 176.343 176.094 -0.062 0.000 1.034 639 V CA -1.298 60.912 62.300 -0.149 0.000 0.865 639 V CB 1.670 33.305 31.823 -0.313 0.000 0.995 639 V HN 1.126 nan 8.190 nan 0.000 0.424 640 K N 3.425 123.875 120.400 0.084 0.000 2.476 640 K HA 0.094 4.413 4.320 -0.000 0.000 0.273 640 K C 1.282 177.871 176.600 -0.018 0.000 1.056 640 K CA 1.628 57.959 56.287 0.073 0.000 1.150 640 K CB -0.268 32.320 32.500 0.146 0.000 0.838 640 K HN 1.260 nan 8.250 nan 0.000 0.486 641 G N 3.448 112.240 108.800 -0.014 0.000 2.212 641 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.266 641 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.266 641 G C 0.791 175.664 174.900 -0.046 0.000 0.978 641 G CA 0.754 45.837 45.100 -0.030 0.000 0.632 641 G HN 0.626 nan 8.290 nan 0.000 0.537 642 K N -0.379 119.986 120.400 -0.058 0.000 2.425 642 K HA 0.516 4.836 4.320 -0.000 0.000 0.201 642 K C 1.644 178.213 176.600 -0.051 0.000 1.128 642 K CA 1.663 57.906 56.287 -0.072 0.000 1.000 642 K CB 0.534 32.960 32.500 -0.123 0.000 0.961 642 K HN 1.615 nan 8.250 nan 0.000 0.555 643 G N 0.060 108.839 108.800 -0.035 0.000 2.553 643 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.242 643 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.242 643 G C -0.443 174.442 174.900 -0.024 0.000 1.277 643 G CA -0.213 44.874 45.100 -0.022 0.000 0.910 643 G HN 0.092 nan 8.290 nan 0.000 0.576 644 T N 1.601 116.146 114.554 -0.016 0.000 2.870 644 T HA 0.548 4.897 4.350 -0.000 0.000 0.300 644 T C 0.557 175.243 174.700 -0.023 0.000 0.989 644 T CA 0.713 62.804 62.100 -0.015 0.000 1.139 644 T CB 0.442 69.305 68.868 -0.008 0.000 0.920 644 T HN 0.530 nan 8.240 nan 0.000 0.537 645 M N 2.381 121.964 119.600 -0.029 0.000 2.457 645 M HA 0.439 4.919 4.480 -0.000 0.000 0.300 645 M C -0.224 176.057 176.300 -0.030 0.000 1.141 645 M CA -0.941 54.340 55.300 -0.032 0.000 0.901 645 M CB 2.708 35.268 32.600 -0.066 0.000 1.687 645 M HN 0.412 nan 8.290 nan 0.000 0.449 646 R N 1.616 122.105 120.500 -0.018 0.000 2.340 646 R HA 0.540 4.880 4.340 -0.000 0.000 0.300 646 R C -0.572 175.673 176.300 -0.092 0.000 1.069 646 R CA 0.164 56.226 56.100 -0.064 0.000 0.984 646 R CB 0.816 31.099 30.300 -0.028 0.000 1.003 646 R HN 0.808 nan 8.270 nan 0.000 0.459 647 T N 0.352 114.767 114.554 -0.231 0.000 2.864 647 T HA 0.541 4.891 4.350 -0.000 0.000 0.289 647 T C -1.120 173.287 174.700 -0.488 0.000 1.082 647 T CA -0.706 61.266 62.100 -0.214 0.000 1.009 647 T CB 1.045 69.787 68.868 -0.209 0.000 1.234 647 T HN 0.429 nan 8.240 nan 0.000 0.526 648 Y N -0.934 119.305 120.300 -0.102 0.000 2.553 648 Y HA 0.732 5.282 4.550 -0.000 0.000 0.347 648 Y C -0.561 175.333 175.900 -0.010 0.000 1.019 648 Y CA -1.199 56.839 58.100 -0.103 0.000 1.032 648 Y CB 2.149 40.468 38.460 -0.234 0.000 1.284 648 Y HN 0.640 nan 8.280 nan 0.000 0.466 649 L N 2.955 124.256 121.223 0.130 0.000 2.341 649 L HA 0.681 5.021 4.340 -0.000 0.000 0.267 649 L C -1.540 175.369 176.870 0.065 0.000 1.009 649 L CA -1.148 53.760 54.840 0.113 0.000 0.819 649 L CB 2.262 44.372 42.059 0.085 0.000 1.323 649 L HN 0.453 nan 8.230 nan 0.000 0.425 650 L N 1.103 122.350 121.223 0.040 0.000 2.441 650 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 650 L C -0.816 176.033 176.870 -0.035 0.000 0.973 650 L CA 0.025 54.874 54.840 0.015 0.000 0.842 650 L CB 2.001 44.066 42.059 0.011 0.000 1.239 650 L HN 0.473 nan 8.230 nan 0.000 0.406 651 S N 6.006 121.685 115.700 -0.035 0.000 2.513 651 S HA 0.641 5.110 4.470 -0.000 0.000 0.276 651 S C -2.163 172.382 174.600 -0.092 0.000 1.254 651 S CA -0.767 57.383 58.200 -0.084 0.000 1.053 651 S CB 0.693 63.866 63.200 -0.045 0.000 0.958 651 S HN 0.591 nan 8.310 nan 0.000 0.491 652 P HA 0.492 nan 4.420 nan 0.000 0.302 652 P C 0.232 177.504 177.300 -0.046 0.000 1.301 652 P CA -0.656 62.376 63.100 -0.114 0.000 0.745 652 P CB 0.269 31.856 31.700 -0.188 0.000 1.331 653 L N 0.000 121.214 121.223 -0.014 0.000 2.949 653 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 653 L CA 0.000 54.841 54.840 0.002 0.000 0.813 653 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 653 L HN 0.000 nan 8.230 nan 0.000 0.502