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 3ncv_1_B DATA FIRST_RESID 464 DATA SEQUENCE LPPLGFAIAQ LLGIYILAQA EDSLLLIDMH AAAERVNYEK MKRQRQENGN DATA SEQUENCE LQSQHLLIPV TFAASHEECA ALADHAETLA GFGLELSDMG GNTLAVRAAP DATA SEQUENCE VMLGKSDVVS LARDVLGELA QVGXXXXXAS HENRILATMS CHGSIRAGRR DATA SEQUENCE LTLPEMNALL RDMENTPRSN QCNHGRPTWV KLTLKELDTL FLR 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 464 L HA 0.000 nan 4.340 nan 0.000 0.249 464 L C 0.000 176.776 176.870 -0.157 0.000 1.165 464 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 464 L CB 0.000 42.079 42.059 0.033 0.000 0.961 465 P HA 0.191 nan 4.420 nan 0.000 0.270 465 P C -2.520 174.619 177.300 -0.268 0.000 1.223 465 P CA -0.927 62.015 63.100 -0.264 0.000 0.785 465 P CB 0.173 31.665 31.700 -0.346 0.000 0.923 466 P HA -0.011 nan 4.420 nan 0.000 0.218 466 P C 1.229 178.354 177.300 -0.292 0.000 1.149 466 P CA 1.217 64.192 63.100 -0.208 0.000 0.817 466 P CB 0.069 31.669 31.700 -0.167 0.000 0.785 467 L N -2.353 118.670 121.223 -0.334 0.000 2.592 467 L HA 0.275 4.612 4.340 -0.004 0.000 0.227 467 L C 1.350 178.013 176.870 -0.344 0.000 1.127 467 L CA 0.063 54.669 54.840 -0.391 0.000 0.884 467 L CB -0.955 40.871 42.059 -0.389 0.000 1.065 467 L HN 0.100 nan 8.230 nan 0.000 0.457 468 G N 0.762 109.316 108.800 -0.409 0.000 2.569 468 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.259 468 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.259 468 G C -0.483 174.069 174.900 -0.580 0.000 1.263 468 G CA -0.344 44.474 45.100 -0.470 0.000 0.928 468 G HN 0.085 nan 8.290 nan 0.000 0.572 469 F N 0.840 120.759 119.950 -0.051 0.000 2.551 469 F HA 0.662 5.185 4.527 -0.005 0.000 0.316 469 F C 0.881 176.662 175.800 -0.031 0.000 1.089 469 F CA -0.340 57.638 58.000 -0.038 0.000 0.915 469 F CB 2.193 41.177 39.000 -0.028 0.000 1.186 469 F HN 0.836 nan 8.300 nan 0.000 0.456 470 A N 2.645 125.591 122.820 0.210 0.000 2.511 470 A HA 0.337 4.654 4.320 -0.004 0.000 0.242 470 A C 0.293 177.928 177.584 0.085 0.000 1.069 470 A CA 0.329 52.428 52.037 0.104 0.000 0.763 470 A CB 0.202 19.250 19.000 0.080 0.000 1.001 470 A HN 0.877 nan 8.150 nan 0.000 0.498 471 I N 0.402 121.006 120.570 0.057 0.000 4.433 471 I HA 0.503 4.670 4.170 -0.004 0.000 0.322 471 I C 0.656 176.792 176.117 0.032 0.000 1.284 471 I CA 1.569 62.895 61.300 0.044 0.000 1.269 471 I CB 0.573 38.598 38.000 0.043 0.000 1.219 471 I HN 0.948 nan 8.210 nan 0.000 0.436 472 A N -0.171 122.670 122.820 0.035 0.000 2.522 472 A HA 0.510 4.827 4.320 -0.004 0.000 0.294 472 A C -1.440 176.168 177.584 0.040 0.000 1.001 472 A CA -0.525 51.531 52.037 0.032 0.000 0.642 472 A CB 0.545 19.563 19.000 0.030 0.000 1.326 472 A HN 0.012 nan 8.150 nan 0.000 0.435 473 Q N 0.594 120.418 119.800 0.039 0.000 2.301 473 Q HA 0.799 5.136 4.340 -0.004 0.000 0.267 473 Q C -0.967 175.069 176.000 0.060 0.000 1.035 473 Q CA -0.687 55.144 55.803 0.047 0.000 0.856 473 Q CB 1.646 30.400 28.738 0.028 0.000 1.337 473 Q HN 0.814 nan 8.270 nan 0.000 0.450 474 L N 1.593 122.872 121.223 0.093 0.000 2.731 474 L HA 0.325 4.662 4.340 -0.004 0.000 0.199 474 L C 0.022 176.946 176.870 0.091 0.000 1.976 474 L CA -0.899 54.007 54.840 0.110 0.000 2.802 474 L CB 0.569 42.740 42.059 0.186 0.000 2.882 474 L HN 0.666 nan 8.230 nan 0.000 0.651 475 L N 2.456 123.749 121.223 0.117 0.000 3.864 475 L HA 0.010 4.347 4.340 -0.004 0.000 0.244 475 L C 1.384 178.268 176.870 0.022 0.000 1.511 475 L CA 1.369 56.251 54.840 0.071 0.000 1.053 475 L CB -2.094 40.018 42.059 0.089 0.000 1.460 475 L HN 0.927 nan 8.230 nan 0.000 0.447 476 G N 0.948 109.755 108.800 0.011 0.000 2.343 476 G HA2 -0.395 3.562 3.960 -0.004 0.000 0.264 476 G HA3 -0.395 3.562 3.960 -0.004 0.000 0.264 476 G C 1.190 176.028 174.900 -0.104 0.000 0.989 476 G CA 1.030 46.119 45.100 -0.019 0.000 0.627 476 G HN 0.520 nan 8.290 nan 0.000 0.549 477 I N -1.138 119.316 120.570 -0.193 0.000 3.462 477 I HA 0.328 4.496 4.170 -0.004 0.000 0.290 477 I C 0.583 176.347 176.117 -0.589 0.000 1.236 477 I CA 0.175 61.187 61.300 -0.480 0.000 1.418 477 I CB 0.230 37.801 38.000 -0.714 0.000 1.102 477 I HN 0.228 nan 8.210 nan 0.000 0.441 478 Y N 0.040 120.293 120.300 -0.078 0.000 2.462 478 Y HA 0.572 5.119 4.550 -0.004 0.000 0.346 478 Y C -0.293 175.583 175.900 -0.040 0.000 0.976 478 Y CA -0.986 57.082 58.100 -0.053 0.000 1.044 478 Y CB 1.798 40.248 38.460 -0.018 0.000 1.230 478 Y HN -0.260 nan 8.280 nan 0.000 0.455 479 I N 4.170 124.840 120.570 0.167 0.000 2.377 479 I HA 0.321 4.489 4.170 -0.004 0.000 0.293 479 I C -0.862 175.309 176.117 0.090 0.000 0.987 479 I CA -0.513 60.843 61.300 0.093 0.000 1.185 479 I CB 1.152 39.183 38.000 0.051 0.000 1.341 479 I HN 0.348 nan 8.210 nan 0.000 0.455 480 L N 6.176 127.434 121.223 0.059 0.000 2.295 480 L HA 0.804 5.141 4.340 -0.004 0.000 0.285 480 L C -0.030 176.856 176.870 0.027 0.000 1.035 480 L CA -0.392 54.468 54.840 0.033 0.000 0.806 480 L CB 1.590 43.665 42.059 0.026 0.000 1.214 480 L HN 0.684 nan 8.230 nan 0.000 0.426 481 A N 3.171 125.996 122.820 0.009 0.000 2.515 481 A HA 0.618 4.935 4.320 -0.004 0.000 0.296 481 A C -1.291 176.289 177.584 -0.007 0.000 1.094 481 A CA -0.569 51.470 52.037 0.004 0.000 0.718 481 A CB 2.071 21.049 19.000 -0.037 0.000 1.307 481 A HN 0.661 nan 8.150 nan 0.000 0.408 482 Q N 0.635 120.443 119.800 0.013 0.000 2.333 482 Q HA 0.643 4.980 4.340 -0.004 0.000 0.265 482 Q C -0.488 175.494 176.000 -0.029 0.000 0.989 482 Q CA -0.485 55.323 55.803 0.009 0.000 0.842 482 Q CB 1.482 30.247 28.738 0.046 0.000 1.262 482 Q HN 1.074 nan 8.270 nan 0.000 0.451 483 A N 3.319 126.103 122.820 -0.060 0.000 2.312 483 A HA 0.392 4.709 4.320 -0.004 0.000 0.310 483 A C -0.724 176.826 177.584 -0.057 0.000 1.139 483 A CA -0.696 51.281 52.037 -0.101 0.000 0.886 483 A CB 0.984 19.897 19.000 -0.144 0.000 1.350 483 A HN 0.849 nan 8.150 nan 0.000 0.479 484 E N 0.566 120.728 120.200 -0.063 0.000 2.493 484 E HA 0.027 4.375 4.350 -0.004 0.000 0.255 484 E C -0.691 175.895 176.600 -0.023 0.000 0.999 484 E CA 0.448 56.828 56.400 -0.033 0.000 0.934 484 E CB -0.081 29.598 29.700 -0.034 0.000 0.940 484 E HN 0.491 nan 8.360 nan 0.000 0.473 485 D N 2.147 122.541 120.400 -0.010 0.000 2.860 485 D HA -0.203 4.434 4.640 -0.004 0.000 0.229 485 D C -0.863 175.435 176.300 -0.003 0.000 1.169 485 D CA 1.630 55.628 54.000 -0.005 0.000 0.737 485 D CB -1.368 39.431 40.800 -0.003 0.000 1.080 485 D HN 0.437 nan 8.370 nan 0.000 0.424 486 S N -1.950 113.744 115.700 -0.009 0.000 2.588 486 S HA 0.626 5.094 4.470 -0.004 0.000 0.269 486 S C -0.821 173.774 174.600 -0.008 0.000 1.157 486 S CA -1.176 57.021 58.200 -0.005 0.000 0.824 486 S CB 2.748 65.943 63.200 -0.009 0.000 1.126 486 S HN 0.155 nan 8.310 nan 0.000 0.464 487 L N 2.095 123.319 121.223 0.003 0.000 2.309 487 L HA 0.603 4.940 4.340 -0.004 0.000 0.282 487 L C -1.399 175.470 176.870 -0.001 0.000 1.036 487 L CA -1.004 53.836 54.840 0.000 0.000 0.806 487 L CB 1.014 43.079 42.059 0.010 0.000 1.220 487 L HN 0.713 nan 8.230 nan 0.000 0.429 488 L N 5.464 126.677 121.223 -0.017 0.000 2.334 488 L HA 0.468 4.805 4.340 -0.004 0.000 0.276 488 L C -0.813 176.068 176.870 0.019 0.000 1.014 488 L CA -0.826 54.012 54.840 -0.004 0.000 0.815 488 L CB 2.107 44.105 42.059 -0.101 0.000 1.268 488 L HN 0.479 nan 8.230 nan 0.000 0.428 489 L N 4.063 125.324 121.223 0.063 0.000 2.343 489 L HA 0.552 4.889 4.340 -0.004 0.000 0.278 489 L C -0.903 176.069 176.870 0.169 0.000 0.996 489 L CA -0.046 54.813 54.840 0.033 0.000 0.831 489 L CB 1.395 43.386 42.059 -0.114 0.000 1.232 489 L HN 0.351 nan 8.230 nan 0.000 0.413 490 I N 4.446 125.139 120.570 0.205 0.000 2.339 490 I HA 0.290 4.457 4.170 -0.004 0.000 0.290 490 I C -0.095 176.201 176.117 0.299 0.000 0.994 490 I CA -0.368 61.092 61.300 0.266 0.000 1.191 490 I CB 1.333 39.432 38.000 0.165 0.000 1.343 490 I HN 0.490 nan 8.210 nan 0.000 0.458 491 D N 7.048 127.621 120.400 0.289 0.000 2.357 491 D HA -0.031 4.606 4.640 -0.004 0.000 0.265 491 D C 1.112 177.418 176.300 0.010 0.000 1.334 491 D CA 0.131 54.206 54.000 0.126 0.000 0.984 491 D CB 0.656 41.524 40.800 0.114 0.000 1.077 491 D HN 0.656 nan 8.370 nan 0.000 0.514 492 M N 4.537 124.062 119.600 -0.126 0.000 2.132 492 M HA -0.183 4.294 4.480 -0.004 0.000 0.263 492 M C 0.811 177.047 176.300 -0.106 0.000 1.065 492 M CA 1.187 56.404 55.300 -0.139 0.000 1.122 492 M CB -0.121 32.340 32.600 -0.232 0.000 1.365 492 M HN 0.273 nan 8.290 nan 0.000 0.411 493 H N 0.877 119.926 119.070 -0.036 0.000 2.326 493 H HA 0.065 4.619 4.556 -0.004 0.000 0.301 493 H C 2.425 177.741 175.328 -0.020 0.000 1.081 493 H CA 1.934 57.958 56.048 -0.040 0.000 1.334 493 H CB -0.930 28.787 29.762 -0.076 0.000 1.385 493 H HN 0.604 nan 8.280 nan 0.000 0.504 494 A N 1.166 124.043 122.820 0.094 0.000 1.972 494 A HA -0.079 4.238 4.320 -0.004 0.000 0.219 494 A C 2.662 180.290 177.584 0.073 0.000 1.169 494 A CA 1.767 53.840 52.037 0.061 0.000 0.635 494 A CB -0.739 18.282 19.000 0.036 0.000 0.810 494 A HN 0.450 nan 8.150 nan 0.000 0.446 495 A N -0.236 122.636 122.820 0.086 0.000 1.897 495 A HA 0.256 4.573 4.320 -0.004 0.000 0.215 495 A C 2.471 180.115 177.584 0.099 0.000 1.181 495 A CA 1.740 53.842 52.037 0.109 0.000 0.620 495 A CB -0.940 18.141 19.000 0.135 0.000 0.821 495 A HN 1.029 nan 8.150 nan 0.000 0.443 496 A N -0.176 122.699 122.820 0.092 0.000 2.019 496 A HA -0.148 4.169 4.320 -0.004 0.000 0.219 496 A C 1.878 179.519 177.584 0.096 0.000 1.164 496 A CA 1.582 53.675 52.037 0.092 0.000 0.644 496 A CB -0.454 18.606 19.000 0.101 0.000 0.805 496 A HN 0.646 nan 8.150 nan 0.000 0.449 497 E N -0.897 119.358 120.200 0.093 0.000 2.072 497 E HA -0.201 4.147 4.350 -0.004 0.000 0.191 497 E C 2.312 178.989 176.600 0.128 0.000 0.985 497 E CA 1.113 57.570 56.400 0.094 0.000 0.801 497 E CB -0.104 29.634 29.700 0.062 0.000 0.750 497 E HN 0.435 nan 8.360 nan 0.000 0.452 498 R N 1.145 121.711 120.500 0.111 0.000 2.066 498 R HA -0.096 4.241 4.340 -0.004 0.000 0.232 498 R C 2.117 178.520 176.300 0.171 0.000 1.131 498 R CA 1.194 57.369 56.100 0.126 0.000 0.955 498 R CB -0.926 29.430 30.300 0.093 0.000 0.851 498 R HN 0.021 nan 8.270 nan 0.000 0.432 499 V N 1.850 121.844 119.914 0.133 0.000 2.282 499 V HA -0.300 3.817 4.120 -0.004 0.000 0.249 499 V C 1.993 178.159 176.094 0.121 0.000 1.057 499 V CA 2.280 64.649 62.300 0.115 0.000 1.032 499 V CB -0.731 31.147 31.823 0.091 0.000 0.645 499 V HN 0.363 nan 8.190 nan 0.000 0.447 500 N N -0.644 118.133 118.700 0.128 0.000 2.043 500 N HA -0.213 4.524 4.740 -0.004 0.000 0.193 500 N C 1.751 177.346 175.510 0.142 0.000 1.037 500 N CA 1.996 55.119 53.050 0.121 0.000 0.851 500 N CB -0.645 37.913 38.487 0.118 0.000 1.027 500 N HN 0.655 nan 8.380 nan 0.000 0.422 501 Y N 2.074 122.410 120.300 0.059 0.000 2.114 501 Y HA -0.213 4.334 4.550 -0.005 0.000 0.282 501 Y C 2.138 178.074 175.900 0.059 0.000 1.165 501 Y CA 1.716 59.852 58.100 0.061 0.000 1.148 501 Y CB -0.071 38.422 38.460 0.056 0.000 0.972 501 Y HN 0.034 nan 8.280 nan 0.000 0.504 502 E N 0.448 120.736 120.200 0.145 0.000 2.047 502 E HA -0.201 4.146 4.350 -0.004 0.000 0.191 502 E C 2.184 178.774 176.600 -0.016 0.000 0.987 502 E CA 1.172 57.605 56.400 0.055 0.000 0.799 502 E CB -0.382 29.398 29.700 0.134 0.000 0.752 502 E HN 0.481 nan 8.360 nan 0.000 0.449 503 K N 0.259 120.670 120.400 0.019 0.000 2.103 503 K HA -0.088 4.229 4.320 -0.004 0.000 0.207 503 K C 2.212 178.801 176.600 -0.017 0.000 1.048 503 K CA 1.225 57.519 56.287 0.011 0.000 0.930 503 K CB -0.002 32.517 32.500 0.033 0.000 0.716 503 K HN 0.053 nan 8.250 nan 0.000 0.444 504 M N 0.174 119.750 119.600 -0.040 0.000 2.156 504 M HA -0.127 4.350 4.480 -0.004 0.000 0.264 504 M C 2.614 178.847 176.300 -0.111 0.000 1.067 504 M CA 1.844 57.113 55.300 -0.052 0.000 1.131 504 M CB -0.172 32.414 32.600 -0.022 0.000 1.368 504 M HN 0.123 nan 8.290 nan 0.000 0.416 505 K N 0.944 121.204 120.400 -0.233 0.000 2.097 505 K HA -0.121 4.197 4.320 -0.004 0.000 0.206 505 K C 2.166 178.700 176.600 -0.110 0.000 1.049 505 K CA 2.158 58.304 56.287 -0.236 0.000 0.933 505 K CB -1.750 30.530 32.500 -0.366 0.000 0.717 505 K HN 0.540 nan 8.250 nan 0.000 0.442 506 R N 0.688 121.142 120.500 -0.076 0.000 2.070 506 R HA -0.155 4.182 4.340 -0.004 0.000 0.232 506 R C 2.381 178.659 176.300 -0.036 0.000 1.138 506 R CA 2.221 58.298 56.100 -0.038 0.000 0.936 506 R CB -1.310 28.980 30.300 -0.017 0.000 0.839 506 R HN 0.826 nan 8.270 nan 0.000 0.429 507 Q N -0.400 119.379 119.800 -0.034 0.000 2.096 507 Q HA -0.197 4.141 4.340 -0.004 0.000 0.204 507 Q C 2.421 178.394 176.000 -0.045 0.000 0.982 507 Q CA 2.260 58.045 55.803 -0.030 0.000 0.850 507 Q CB -0.135 28.591 28.738 -0.019 0.000 0.901 507 Q HN 0.600 nan 8.270 nan 0.000 0.422 508 R N -0.140 120.325 120.500 -0.060 0.000 2.159 508 R HA -0.223 4.115 4.340 -0.004 0.000 0.237 508 R C 2.172 178.429 176.300 -0.070 0.000 1.131 508 R CA 1.848 57.897 56.100 -0.086 0.000 0.982 508 R CB -0.066 30.180 30.300 -0.091 0.000 0.868 508 R HN 0.338 nan 8.270 nan 0.000 0.453 509 Q N 0.425 120.194 119.800 -0.052 0.000 2.123 509 Q HA -0.145 4.192 4.340 -0.004 0.000 0.196 509 Q C 1.725 177.706 176.000 -0.031 0.000 0.958 509 Q CA 1.906 57.686 55.803 -0.038 0.000 0.841 509 Q CB 0.003 28.724 28.738 -0.029 0.000 0.915 509 Q HN 0.600 nan 8.270 nan 0.000 0.455 510 E N -1.512 118.670 120.200 -0.029 0.000 2.190 510 E HA -0.045 4.302 4.350 -0.004 0.000 0.191 510 E C 1.014 177.599 176.600 -0.024 0.000 0.978 510 E CA 1.139 57.526 56.400 -0.022 0.000 0.839 510 E CB -0.292 29.398 29.700 -0.015 0.000 0.787 510 E HN 0.427 nan 8.360 nan 0.000 0.473 511 N N 0.285 118.967 118.700 -0.031 0.000 2.177 511 N HA 0.282 5.019 4.740 -0.004 0.000 0.218 511 N C 1.567 177.050 175.510 -0.045 0.000 1.182 511 N CA 0.624 53.655 53.050 -0.032 0.000 0.882 511 N CB 0.354 38.826 38.487 -0.026 0.000 1.052 511 N HN 0.385 nan 8.380 nan 0.000 0.519 512 G N 0.252 109.018 108.800 -0.056 0.000 2.609 512 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.235 512 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.235 512 G C 0.263 175.094 174.900 -0.116 0.000 1.177 512 G CA 1.005 46.060 45.100 -0.075 0.000 0.707 512 G HN 1.277 nan 8.290 nan 0.000 0.513 513 N N -0.685 117.952 118.700 -0.104 0.000 2.453 513 N HA 0.700 5.437 4.740 -0.004 0.000 0.290 513 N C -0.173 175.280 175.510 -0.096 0.000 1.250 513 N CA -1.216 51.753 53.050 -0.135 0.000 0.815 513 N CB 1.422 39.849 38.487 -0.099 0.000 1.381 513 N HN 0.322 nan 8.380 nan 0.000 0.510 514 L N 0.402 121.572 121.223 -0.088 0.000 2.334 514 L HA 0.348 4.685 4.340 -0.004 0.000 0.277 514 L C 0.256 177.128 176.870 0.004 0.000 1.075 514 L CA -1.008 53.821 54.840 -0.018 0.000 0.804 514 L CB 1.201 43.282 42.059 0.037 0.000 1.174 514 L HN 0.533 nan 8.230 nan 0.000 0.438 515 Q N 1.940 121.748 119.800 0.014 0.000 2.286 515 Q HA 0.230 4.567 4.340 -0.004 0.000 0.257 515 Q C -0.074 175.951 176.000 0.040 0.000 0.941 515 Q CA -0.139 55.677 55.803 0.022 0.000 0.912 515 Q CB 1.910 30.658 28.738 0.017 0.000 1.192 515 Q HN 0.835 nan 8.270 nan 0.000 0.410 516 S N 2.255 117.987 115.700 0.053 0.000 2.671 516 S HA 0.458 4.925 4.470 -0.004 0.000 0.272 516 S C -0.276 174.371 174.600 0.079 0.000 1.174 516 S CA -0.777 57.467 58.200 0.073 0.000 1.004 516 S CB 1.453 64.713 63.200 0.100 0.000 1.077 516 S HN 0.594 nan 8.310 nan 0.000 0.553 517 Q N -0.431 119.425 119.800 0.093 0.000 2.269 517 Q HA 0.209 4.546 4.340 -0.004 0.000 0.263 517 Q C -1.489 174.595 176.000 0.140 0.000 0.983 517 Q CA -0.324 55.538 55.803 0.100 0.000 0.777 517 Q CB 0.989 29.765 28.738 0.063 0.000 1.273 517 Q HN 0.892 nan 8.270 nan 0.000 0.440 518 H N 5.159 124.239 119.070 0.016 0.000 3.362 518 H HA 0.034 4.587 4.556 -0.005 0.000 0.248 518 H C 0.221 175.559 175.328 0.016 0.000 1.276 518 H CA -0.116 55.942 56.048 0.016 0.000 1.520 518 H CB 0.419 30.189 29.762 0.014 0.000 1.624 518 H HN 0.549 nan 8.280 nan 0.000 0.502 519 L N 4.600 125.825 121.223 0.005 0.000 2.837 519 L HA -0.296 4.042 4.340 -0.004 0.000 0.300 519 L C 1.455 178.332 176.870 0.012 0.000 1.211 519 L CA 0.495 55.333 54.840 -0.003 0.000 0.890 519 L CB 0.217 42.255 42.059 -0.036 0.000 1.200 519 L HN 0.702 nan 8.230 nan 0.000 0.492 520 L N 5.652 126.889 121.223 0.024 0.000 2.017 520 L HA -0.108 4.229 4.340 -0.004 0.000 0.208 520 L C 1.123 178.002 176.870 0.015 0.000 1.073 520 L CA 1.737 56.592 54.840 0.026 0.000 0.745 520 L CB -0.070 42.003 42.059 0.025 0.000 0.894 520 L HN 0.538 nan 8.230 nan 0.000 0.432 521 I N -0.415 120.161 120.570 0.010 0.000 2.621 521 I HA 0.245 4.412 4.170 -0.004 0.000 0.276 521 I C -2.186 173.934 176.117 0.004 0.000 1.118 521 I CA -1.783 59.522 61.300 0.008 0.000 1.159 521 I CB 0.465 38.471 38.000 0.010 0.000 1.357 521 I HN -0.163 nan 8.210 nan 0.000 0.513 522 P HA -0.115 nan 4.420 nan 0.000 0.248 522 P C -0.186 177.124 177.300 0.017 0.000 1.127 522 P CA 0.386 63.482 63.100 -0.007 0.000 0.801 522 P CB 0.016 31.704 31.700 -0.018 0.000 0.732 523 V N 4.660 124.595 119.914 0.035 0.000 2.405 523 V HA 0.126 4.243 4.120 -0.004 0.000 0.264 523 V C 1.108 177.281 176.094 0.132 0.000 1.048 523 V CA -0.079 62.260 62.300 0.065 0.000 0.966 523 V CB 0.375 32.228 31.823 0.051 0.000 1.015 523 V HN 0.579 nan 8.190 nan 0.000 0.477 524 T N 3.377 117.995 114.554 0.107 0.000 2.922 524 T HA 0.797 5.144 4.350 -0.004 0.000 0.285 524 T C -0.695 174.126 174.700 0.202 0.000 1.005 524 T CA -0.509 61.648 62.100 0.095 0.000 1.061 524 T CB 1.337 70.208 68.868 0.005 0.000 1.007 524 T HN 0.634 nan 8.240 nan 0.000 0.502 525 F N -0.979 118.955 119.950 -0.027 0.000 2.678 525 F HA 0.742 5.267 4.527 -0.004 0.000 0.308 525 F C -0.592 175.188 175.800 -0.032 0.000 1.118 525 F CA -1.795 56.189 58.000 -0.027 0.000 0.959 525 F CB 0.829 39.813 39.000 -0.026 0.000 1.305 525 F HN 0.828 nan 8.300 nan 0.000 0.443 526 A N 2.257 125.107 122.820 0.049 0.000 2.476 526 A HA 0.654 4.971 4.320 -0.004 0.000 0.275 526 A C 0.102 177.693 177.584 0.011 0.000 1.133 526 A CA 0.339 52.354 52.037 -0.037 0.000 0.797 526 A CB -0.951 18.059 19.000 0.017 0.000 1.081 526 A HN 1.494 nan 8.150 nan 0.000 0.510 527 A N 2.991 125.709 122.820 -0.170 0.000 2.294 527 A HA 0.748 5.065 4.320 -0.004 0.000 0.330 527 A C 0.753 178.289 177.584 -0.080 0.000 1.133 527 A CA 0.042 52.033 52.037 -0.075 0.000 0.836 527 A CB 0.474 19.342 19.000 -0.221 0.000 1.190 527 A HN 1.600 nan 8.150 nan 0.000 0.492 528 S N -0.161 115.527 115.700 -0.019 0.000 2.614 528 S HA 0.263 4.730 4.470 -0.004 0.000 0.265 528 S C 0.762 175.315 174.600 -0.079 0.000 1.303 528 S CA 0.162 58.334 58.200 -0.046 0.000 1.000 528 S CB 0.029 63.252 63.200 0.039 0.000 0.935 528 S HN 0.701 nan 8.310 nan 0.000 0.551 529 H N 0.787 119.857 119.070 0.000 0.000 2.289 529 H HA -0.085 4.468 4.556 -0.004 0.000 0.296 529 H C 2.148 177.480 175.328 0.005 0.000 1.091 529 H CA 2.194 58.240 56.048 -0.003 0.000 1.274 529 H CB -0.179 29.582 29.762 -0.003 0.000 1.364 529 H HN 0.634 nan 8.280 nan 0.000 0.490 530 E N 0.875 121.167 120.200 0.153 0.000 2.108 530 E HA -0.246 4.102 4.350 -0.004 0.000 0.203 530 E C 2.107 178.750 176.600 0.072 0.000 1.022 530 E CA 1.631 58.086 56.400 0.091 0.000 0.823 530 E CB -0.200 29.543 29.700 0.072 0.000 0.744 530 E HN 0.661 nan 8.360 nan 0.000 0.456 531 E N -0.214 120.024 120.200 0.063 0.000 2.047 531 E HA -0.150 4.197 4.350 -0.004 0.000 0.191 531 E C 2.382 179.009 176.600 0.046 0.000 0.987 531 E CA 1.270 57.708 56.400 0.063 0.000 0.799 531 E CB -0.182 29.570 29.700 0.086 0.000 0.752 531 E HN 0.248 nan 8.360 nan 0.000 0.449 532 C N 0.981 120.288 119.300 0.012 0.000 2.401 532 C HA -0.195 4.262 4.460 -0.004 0.000 0.276 532 C C 2.927 177.931 174.990 0.022 0.000 1.233 532 C CA 0.925 59.940 59.018 -0.004 0.000 1.753 532 C CB -1.125 26.596 27.740 -0.030 0.000 2.029 532 C HN 0.531 nan 8.230 nan 0.000 0.478 533 A N 0.570 123.416 122.820 0.043 0.000 1.908 533 A HA 0.021 4.338 4.320 -0.004 0.000 0.218 533 A C 2.389 180.001 177.584 0.046 0.000 1.181 533 A CA 2.248 54.307 52.037 0.038 0.000 0.627 533 A CB -0.955 18.073 19.000 0.046 0.000 0.818 533 A HN 0.614 nan 8.150 nan 0.000 0.445 534 A N -0.632 122.241 122.820 0.087 0.000 1.933 534 A HA -0.034 4.283 4.320 -0.004 0.000 0.218 534 A C 2.125 179.811 177.584 0.171 0.000 1.175 534 A CA 1.763 53.908 52.037 0.179 0.000 0.628 534 A CB -0.572 18.517 19.000 0.149 0.000 0.814 534 A HN 0.715 nan 8.150 nan 0.000 0.444 535 L N -0.227 121.052 121.223 0.093 0.000 2.056 535 L HA -0.015 4.322 4.340 -0.004 0.000 0.207 535 L C 2.626 179.520 176.870 0.040 0.000 1.078 535 L CA 2.210 57.095 54.840 0.075 0.000 0.749 535 L CB -0.918 41.167 42.059 0.043 0.000 0.901 535 L HN 0.322 nan 8.230 nan 0.000 0.433 536 A N -0.928 121.897 122.820 0.008 0.000 1.933 536 A HA -0.195 4.122 4.320 -0.004 0.000 0.218 536 A C 1.917 179.459 177.584 -0.070 0.000 1.175 536 A CA 1.920 53.944 52.037 -0.022 0.000 0.628 536 A CB -0.687 18.300 19.000 -0.021 0.000 0.814 536 A HN 0.558 nan 8.150 nan 0.000 0.444 537 D N -1.526 118.786 120.400 -0.147 0.000 2.305 537 D HA 0.013 4.650 4.640 -0.004 0.000 0.206 537 D C 0.472 176.478 176.300 -0.491 0.000 0.974 537 D CA 0.786 54.565 54.000 -0.369 0.000 0.871 537 D CB -0.081 40.369 40.800 -0.584 0.000 0.947 537 D HN 0.621 nan 8.370 nan 0.000 0.516 538 H N -0.858 118.227 119.070 0.025 0.000 2.665 538 H HA 0.432 4.985 4.556 -0.004 0.000 0.248 538 H C 1.437 176.793 175.328 0.046 0.000 1.175 538 H CA -0.059 56.012 56.048 0.038 0.000 0.952 538 H CB 0.610 30.397 29.762 0.042 0.000 1.883 538 H HN -0.030 nan 8.280 nan 0.000 0.623 539 A N 1.330 124.210 122.820 0.100 0.000 1.884 539 A HA -0.292 4.025 4.320 -0.004 0.000 0.219 539 A C 2.281 179.914 177.584 0.083 0.000 1.197 539 A CA 2.283 54.367 52.037 0.078 0.000 0.637 539 A CB -0.323 18.701 19.000 0.040 0.000 0.827 539 A HN 0.482 nan 8.150 nan 0.000 0.450 540 E N -1.308 118.936 120.200 0.073 0.000 2.012 540 E HA -0.184 4.163 4.350 -0.004 0.000 0.197 540 E C 2.148 178.795 176.600 0.078 0.000 1.007 540 E CA 1.959 58.395 56.400 0.061 0.000 0.816 540 E CB -0.289 29.439 29.700 0.047 0.000 0.762 540 E HN 0.554 nan 8.360 nan 0.000 0.451 541 T N 0.996 115.626 114.554 0.127 0.000 2.699 541 T HA -0.184 4.164 4.350 -0.004 0.000 0.268 541 T C 1.836 176.666 174.700 0.216 0.000 1.036 541 T CA 1.358 63.551 62.100 0.155 0.000 1.147 541 T CB -0.256 68.746 68.868 0.224 0.000 0.862 541 T HN 0.118 nan 8.240 nan 0.000 0.446 542 L N 0.601 121.951 121.223 0.210 0.000 2.083 542 L HA -0.098 4.239 4.340 -0.004 0.000 0.209 542 L C 2.889 179.854 176.870 0.159 0.000 1.083 542 L CA 1.267 56.232 54.840 0.208 0.000 0.752 542 L CB -0.542 41.601 42.059 0.141 0.000 0.899 542 L HN 0.225 nan 8.230 nan 0.000 0.433 543 A N 0.012 122.890 122.820 0.098 0.000 1.969 543 A HA -0.092 4.225 4.320 -0.004 0.000 0.218 543 A C 2.420 180.009 177.584 0.009 0.000 1.169 543 A CA 1.438 53.511 52.037 0.059 0.000 0.635 543 A CB -1.222 17.804 19.000 0.044 0.000 0.810 543 A HN 0.435 nan 8.150 nan 0.000 0.445 544 G N -1.315 107.457 108.800 -0.046 0.000 2.475 544 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.220 544 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.220 544 G C 0.890 175.565 174.900 -0.375 0.000 1.125 544 G CA 0.923 45.879 45.100 -0.240 0.000 0.755 544 G HN 0.498 nan 8.290 nan 0.000 0.565 545 F N 0.594 120.548 119.950 0.008 0.000 2.750 545 F HA 0.397 4.921 4.527 -0.005 0.000 0.297 545 F C 1.669 177.471 175.800 0.003 0.000 1.138 545 F CA -0.028 57.972 58.000 0.000 0.000 1.346 545 F CB 0.602 39.599 39.000 -0.006 0.000 0.965 545 F HN 0.175 nan 8.300 nan 0.000 0.514 546 G N 1.376 110.244 108.800 0.113 0.000 2.225 546 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.267 546 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.267 546 G C -0.283 174.671 174.900 0.090 0.000 1.024 546 G CA -0.041 45.112 45.100 0.088 0.000 0.784 546 G HN 0.359 nan 8.290 nan 0.000 0.507 547 L N 0.004 121.288 121.223 0.101 0.000 2.349 547 L HA 0.548 4.885 4.340 -0.004 0.000 0.278 547 L C 0.052 176.961 176.870 0.065 0.000 0.996 547 L CA -0.647 54.237 54.840 0.073 0.000 0.825 547 L CB 1.692 43.793 42.059 0.071 0.000 1.243 547 L HN 0.162 nan 8.230 nan 0.000 0.412 548 E N 5.202 125.424 120.200 0.037 0.000 2.158 548 E HA 0.693 5.040 4.350 -0.004 0.000 0.271 548 E C -1.198 175.407 176.600 0.007 0.000 0.911 548 E CA -0.625 55.789 56.400 0.023 0.000 0.767 548 E CB 2.484 32.188 29.700 0.007 0.000 1.120 548 E HN 0.376 nan 8.360 nan 0.000 0.405 549 L N 1.466 122.703 121.223 0.023 0.000 2.393 549 L HA 0.558 4.896 4.340 -0.004 0.000 0.260 549 L C -0.359 176.514 176.870 0.005 0.000 1.002 549 L CA -0.949 53.906 54.840 0.025 0.000 0.818 549 L CB 2.161 44.257 42.059 0.061 0.000 1.369 549 L HN 0.589 nan 8.230 nan 0.000 0.412 550 S N -0.942 114.749 115.700 -0.015 0.000 2.548 550 S HA 0.466 4.933 4.470 -0.004 0.000 0.286 550 S C -1.314 173.252 174.600 -0.057 0.000 1.098 550 S CA -0.811 57.373 58.200 -0.027 0.000 0.930 550 S CB 2.694 65.880 63.200 -0.023 0.000 1.070 550 S HN 0.617 nan 8.310 nan 0.000 0.480 551 D N 1.593 121.960 120.400 -0.055 0.000 2.359 551 D HA 0.402 5.039 4.640 -0.004 0.000 0.230 551 D C -0.703 175.555 176.300 -0.071 0.000 1.118 551 D CA -0.324 53.630 54.000 -0.078 0.000 0.844 551 D CB 0.730 41.497 40.800 -0.056 0.000 1.059 551 D HN 0.574 nan 8.370 nan 0.000 0.493 552 M N 2.930 122.477 119.600 -0.090 0.000 3.109 552 M HA 0.350 4.828 4.480 -0.004 0.000 0.274 552 M C 0.501 176.760 176.300 -0.069 0.000 1.171 552 M CA -0.294 54.965 55.300 -0.068 0.000 0.856 552 M CB 1.152 33.716 32.600 -0.059 0.000 1.335 552 M HN 0.508 nan 8.290 nan 0.000 0.531 553 G N -0.534 108.225 108.800 -0.068 0.000 2.819 553 G HA2 0.131 4.088 3.960 -0.004 0.000 0.682 553 G HA3 0.131 4.088 3.960 -0.004 0.000 0.682 553 G C 0.456 175.311 174.900 -0.075 0.000 1.481 553 G CA -0.259 44.806 45.100 -0.058 0.000 0.904 553 G HN 1.151 nan 8.290 nan 0.000 0.563 554 G N -0.141 108.620 108.800 -0.064 0.000 2.390 554 G HA2 -0.142 3.815 3.960 -0.004 0.000 0.299 554 G HA3 -0.142 3.815 3.960 -0.004 0.000 0.299 554 G C 0.709 175.540 174.900 -0.115 0.000 1.002 554 G CA 1.261 46.317 45.100 -0.073 0.000 0.979 554 G HN 2.301 nan 8.290 nan 0.000 0.513 555 N N -1.893 116.718 118.700 -0.148 0.000 2.693 555 N HA -0.186 4.551 4.740 -0.004 0.000 0.249 555 N C 0.186 175.562 175.510 -0.222 0.000 1.119 555 N CA 0.937 53.864 53.050 -0.205 0.000 0.717 555 N CB -0.721 37.592 38.487 -0.289 0.000 1.071 555 N HN 0.516 nan 8.380 nan 0.000 0.555 556 T N 1.347 115.775 114.554 -0.210 0.000 2.767 556 T HA 0.521 4.868 4.350 -0.004 0.000 0.284 556 T C 0.299 174.794 174.700 -0.342 0.000 0.973 556 T CA -0.339 61.598 62.100 -0.272 0.000 0.996 556 T CB 1.253 70.016 68.868 -0.175 0.000 0.927 556 T HN 0.102 nan 8.240 nan 0.000 0.456 557 L N 2.338 123.191 121.223 -0.618 0.000 2.334 557 L HA 0.843 5.180 4.340 -0.004 0.000 0.272 557 L C 0.173 176.799 176.870 -0.408 0.000 1.020 557 L CA -1.192 53.315 54.840 -0.555 0.000 0.812 557 L CB 1.459 43.087 42.059 -0.717 0.000 1.264 557 L HN 0.617 nan 8.230 nan 0.000 0.439 558 A N 1.670 124.400 122.820 -0.151 0.000 2.343 558 A HA 0.671 4.989 4.320 -0.004 0.000 0.316 558 A C -0.801 176.816 177.584 0.055 0.000 1.104 558 A CA -0.492 51.533 52.037 -0.021 0.000 0.768 558 A CB 1.546 20.524 19.000 -0.037 0.000 1.213 558 A HN 0.364 nan 8.150 nan 0.000 0.456 559 V N 4.560 124.543 119.914 0.115 0.000 2.389 559 V HA 0.191 4.308 4.120 -0.004 0.000 0.264 559 V C 1.115 177.202 176.094 -0.012 0.000 1.049 559 V CA -0.314 62.030 62.300 0.074 0.000 0.932 559 V CB 0.486 32.357 31.823 0.079 0.000 1.011 559 V HN 0.994 nan 8.190 nan 0.000 0.475 560 R N 3.196 123.656 120.500 -0.067 0.000 2.140 560 R HA 0.424 4.762 4.340 -0.004 0.000 0.213 560 R C 0.525 176.659 176.300 -0.276 0.000 1.059 560 R CA 0.899 56.881 56.100 -0.196 0.000 1.000 560 R CB 0.494 30.647 30.300 -0.244 0.000 0.910 560 R HN 0.723 nan 8.270 nan 0.000 0.455 561 A N 0.329 123.066 122.820 -0.138 0.000 2.532 561 A HA 0.678 4.995 4.320 -0.004 0.000 0.296 561 A C -1.551 176.034 177.584 0.001 0.000 1.058 561 A CA -0.396 51.601 52.037 -0.066 0.000 0.729 561 A CB 1.494 20.487 19.000 -0.012 0.000 1.285 561 A HN 0.163 nan 8.150 nan 0.000 0.396 562 A N 2.409 125.240 122.820 0.019 0.000 2.384 562 A HA 0.998 5.315 4.320 -0.004 0.000 0.312 562 A C -3.069 174.539 177.584 0.039 0.000 1.113 562 A CA -2.068 49.982 52.037 0.022 0.000 0.779 562 A CB 1.032 20.035 19.000 0.005 0.000 1.307 562 A HN 0.486 nan 8.150 nan 0.000 0.436 563 P HA 0.124 nan 4.420 nan 0.000 0.265 563 P C 0.987 178.313 177.300 0.044 0.000 1.193 563 P CA -0.020 63.111 63.100 0.051 0.000 0.765 563 P CB 0.604 32.340 31.700 0.059 0.000 0.823 564 V N 4.142 124.082 119.914 0.043 0.000 2.343 564 V HA -0.241 3.877 4.120 -0.004 0.000 0.247 564 V C 1.854 177.971 176.094 0.037 0.000 1.051 564 V CA 2.321 64.644 62.300 0.038 0.000 1.036 564 V CB -1.158 30.685 31.823 0.033 0.000 0.654 564 V HN 0.632 nan 8.190 nan 0.000 0.451 565 M N -1.215 118.409 119.600 0.040 0.000 2.704 565 M HA 0.221 4.698 4.480 -0.004 0.000 0.215 565 M C 0.677 177.007 176.300 0.049 0.000 1.156 565 M CA 1.367 56.692 55.300 0.042 0.000 1.002 565 M CB -0.299 32.324 32.600 0.040 0.000 1.781 565 M HN 0.191 nan 8.290 nan 0.000 0.486 566 L N 0.193 121.445 121.223 0.048 0.000 3.135 566 L HA 0.426 4.763 4.340 -0.004 0.000 0.279 566 L C 0.959 177.857 176.870 0.046 0.000 1.200 566 L CA -0.293 54.579 54.840 0.054 0.000 1.016 566 L CB 0.460 42.556 42.059 0.063 0.000 1.391 566 L HN 0.589 nan 8.230 nan 0.000 0.588 567 G N 2.204 111.027 108.800 0.039 0.000 2.396 567 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.288 567 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.288 567 G C 0.726 175.644 174.900 0.029 0.000 0.926 567 G CA 1.086 46.206 45.100 0.033 0.000 1.211 567 G HN 0.504 nan 8.290 nan 0.000 0.496 568 K N -1.201 119.214 120.400 0.026 0.000 1.721 568 K HA -0.293 4.024 4.320 -0.004 0.000 0.121 568 K C 1.128 177.740 176.600 0.020 0.000 1.152 568 K CA 1.587 57.885 56.287 0.017 0.000 0.360 568 K CB -1.665 30.843 32.500 0.013 0.000 0.626 568 K HN 1.810 nan 8.250 nan 0.000 0.878 569 S N -0.258 115.451 115.700 0.014 0.000 3.215 569 S HA 0.016 4.483 4.470 -0.004 0.000 0.857 569 S C -0.077 174.531 174.600 0.013 0.000 1.076 569 S CA 1.290 59.499 58.200 0.015 0.000 1.173 569 S CB -1.421 61.792 63.200 0.022 0.000 0.827 569 S HN 1.204 nan 8.310 nan 0.000 0.258 570 D N 0.755 121.154 120.400 -0.002 0.000 3.939 570 D HA -0.023 4.615 4.640 -0.004 0.000 0.187 570 D C 1.124 177.392 176.300 -0.053 0.000 1.256 570 D CA 1.079 55.064 54.000 -0.024 0.000 0.750 570 D CB -1.296 39.497 40.800 -0.011 0.000 0.973 570 D HN 1.284 nan 8.370 nan 0.000 0.481 571 V N 0.627 120.499 119.914 -0.071 0.000 2.392 571 V HA -0.244 3.873 4.120 -0.004 0.000 0.249 571 V C 2.909 178.880 176.094 -0.206 0.000 1.059 571 V CA 1.535 63.773 62.300 -0.104 0.000 1.051 571 V CB -0.567 31.216 31.823 -0.065 0.000 0.658 571 V HN 0.727 nan 8.190 nan 0.000 0.455 572 V N 0.077 119.827 119.914 -0.273 0.000 2.252 572 V HA -0.308 3.809 4.120 -0.004 0.000 0.249 572 V C 2.766 178.579 176.094 -0.468 0.000 1.056 572 V CA 2.624 64.589 62.300 -0.558 0.000 1.022 572 V CB -0.800 30.715 31.823 -0.513 0.000 0.641 572 V HN 0.618 nan 8.190 nan 0.000 0.445 573 S N -0.964 114.577 115.700 -0.266 0.000 2.383 573 S HA -0.164 4.304 4.470 -0.004 0.000 0.229 573 S C 1.957 176.374 174.600 -0.305 0.000 1.030 573 S CA 1.692 59.793 58.200 -0.165 0.000 1.002 573 S CB -0.340 62.870 63.200 0.017 0.000 0.829 573 S HN 0.465 nan 8.310 nan 0.000 0.467 574 L N 0.880 121.818 121.223 -0.475 0.000 1.970 574 L HA -0.140 4.198 4.340 -0.004 0.000 0.212 574 L C 2.733 179.362 176.870 -0.401 0.000 1.071 574 L CA 1.768 56.188 54.840 -0.699 0.000 0.751 574 L CB -1.061 40.747 42.059 -0.418 0.000 0.889 574 L HN 0.451 nan 8.230 nan 0.000 0.432 575 A N -0.035 122.606 122.820 -0.298 0.000 1.869 575 A HA -0.295 4.023 4.320 -0.004 0.000 0.218 575 A C 2.243 179.728 177.584 -0.164 0.000 1.203 575 A CA 2.048 53.968 52.037 -0.195 0.000 0.638 575 A CB -0.800 18.087 19.000 -0.189 0.000 0.831 575 A HN 0.437 nan 8.150 nan 0.000 0.450 576 R N -0.665 119.694 120.500 -0.235 0.000 2.134 576 R HA -0.220 4.117 4.340 -0.004 0.000 0.248 576 R C 1.785 178.029 176.300 -0.093 0.000 1.143 576 R CA 2.001 58.025 56.100 -0.127 0.000 0.957 576 R CB -0.741 29.465 30.300 -0.156 0.000 0.867 576 R HN 0.551 nan 8.270 nan 0.000 0.441 577 D N -0.323 119.993 120.400 -0.141 0.000 2.144 577 D HA -0.084 4.554 4.640 -0.004 0.000 0.200 577 D C 1.947 178.179 176.300 -0.113 0.000 0.978 577 D CA 0.766 54.705 54.000 -0.102 0.000 0.833 577 D CB 0.006 40.740 40.800 -0.110 0.000 0.961 577 D HN 0.013 nan 8.370 nan 0.000 0.470 578 V N 0.605 120.427 119.914 -0.153 0.000 2.302 578 V HA -0.148 3.970 4.120 -0.004 0.000 0.243 578 V C 2.607 178.623 176.094 -0.131 0.000 1.036 578 V CA 0.855 63.050 62.300 -0.176 0.000 1.020 578 V CB -0.454 31.251 31.823 -0.197 0.000 0.657 578 V HN 0.191 nan 8.190 nan 0.000 0.453 579 L N 0.741 121.921 121.223 -0.071 0.000 2.051 579 L HA -0.195 4.142 4.340 -0.004 0.000 0.214 579 L C 2.628 179.474 176.870 -0.040 0.000 1.076 579 L CA 1.983 56.809 54.840 -0.022 0.000 0.758 579 L CB -1.248 40.835 42.059 0.039 0.000 0.890 579 L HN 0.503 nan 8.230 nan 0.000 0.433 580 G N -0.866 107.908 108.800 -0.044 0.000 2.432 580 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.219 580 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.219 580 G C 1.498 176.358 174.900 -0.066 0.000 1.135 580 G CA 0.795 45.872 45.100 -0.038 0.000 0.767 580 G HN 0.303 nan 8.290 nan 0.000 0.550 581 E N 0.047 120.184 120.200 -0.105 0.000 2.076 581 E HA 0.119 4.466 4.350 -0.004 0.000 0.190 581 E C 2.607 179.067 176.600 -0.232 0.000 0.979 581 E CA 0.254 56.570 56.400 -0.140 0.000 0.807 581 E CB -0.291 29.318 29.700 -0.151 0.000 0.761 581 E HN 0.391 nan 8.360 nan 0.000 0.454 582 L N 0.029 121.099 121.223 -0.255 0.000 2.079 582 L HA -0.186 4.151 4.340 -0.004 0.000 0.210 582 L C 2.445 179.168 176.870 -0.244 0.000 1.081 582 L CA 1.073 55.685 54.840 -0.380 0.000 0.752 582 L CB -0.630 41.180 42.059 -0.414 0.000 0.896 582 L HN 0.183 nan 8.230 nan 0.000 0.433 583 A N -0.489 122.270 122.820 -0.101 0.000 1.927 583 A HA -0.306 4.011 4.320 -0.004 0.000 0.220 583 A C 2.234 179.793 177.584 -0.041 0.000 1.185 583 A CA 1.884 53.909 52.037 -0.020 0.000 0.639 583 A CB -0.569 18.429 19.000 -0.003 0.000 0.820 583 A HN 0.496 nan 8.150 nan 0.000 0.451 584 Q N -0.394 119.348 119.800 -0.097 0.000 2.226 584 Q HA -0.127 4.211 4.340 -0.004 0.000 0.204 584 Q C 2.165 178.113 176.000 -0.086 0.000 0.975 584 Q CA 1.728 57.485 55.803 -0.078 0.000 0.866 584 Q CB -0.558 28.139 28.738 -0.067 0.000 0.915 584 Q HN 0.825 nan 8.270 nan 0.000 0.440 585 V N -1.614 118.185 119.914 -0.192 0.000 2.794 585 V HA -0.088 4.030 4.120 -0.004 0.000 0.260 585 V C 1.309 177.425 176.094 0.036 0.000 1.103 585 V CA 1.080 63.294 62.300 -0.143 0.000 1.125 585 V CB -1.806 29.914 31.823 -0.171 0.000 0.702 585 V HN 0.165 nan 8.190 nan 0.000 0.494 593 S N -0.493 115.268 115.700 0.102 0.000 2.574 593 S HA 0.236 4.704 4.470 -0.004 0.000 0.242 593 S C 0.576 175.214 174.600 0.063 0.000 0.982 593 S CA 0.256 58.500 58.200 0.072 0.000 0.977 593 S CB -0.496 62.721 63.200 0.028 0.000 0.814 593 S HN 0.571 nan 8.310 nan 0.000 0.464 594 H N 1.534 120.641 119.070 0.061 0.000 2.567 594 H HA 0.068 4.621 4.556 -0.005 0.000 0.276 594 H C 1.830 177.205 175.328 0.078 0.000 1.016 594 H CA 1.048 57.126 56.048 0.050 0.000 1.186 594 H CB 0.142 29.918 29.762 0.023 0.000 1.351 594 H HN 0.724 nan 8.280 nan 0.000 0.605 595 E N 0.802 121.133 120.200 0.219 0.000 2.048 595 E HA -0.233 4.114 4.350 -0.004 0.000 0.202 595 E C 1.657 178.377 176.600 0.200 0.000 1.021 595 E CA 1.374 57.929 56.400 0.258 0.000 0.825 595 E CB 0.251 30.070 29.700 0.197 0.000 0.756 595 E HN 0.402 nan 8.360 nan 0.000 0.454 596 N N 0.345 119.147 118.700 0.171 0.000 2.084 596 N HA -0.182 4.555 4.740 -0.004 0.000 0.190 596 N C 1.840 177.499 175.510 0.249 0.000 1.030 596 N CA 1.101 54.301 53.050 0.249 0.000 0.849 596 N CB -0.517 38.111 38.487 0.235 0.000 1.012 596 N HN 0.168 nan 8.380 nan 0.000 0.423 597 R N 0.592 121.179 120.500 0.145 0.000 2.103 597 R HA -0.043 4.294 4.340 -0.004 0.000 0.242 597 R C 2.070 178.423 176.300 0.089 0.000 1.142 597 R CA 1.154 57.322 56.100 0.112 0.000 0.960 597 R CB -0.237 30.134 30.300 0.119 0.000 0.858 597 R HN 0.217 nan 8.270 nan 0.000 0.439 598 I N 0.255 120.851 120.570 0.043 0.000 2.333 598 I HA -0.240 3.928 4.170 -0.004 0.000 0.246 598 I C 2.014 178.057 176.117 -0.123 0.000 1.106 598 I CA 0.836 62.054 61.300 -0.137 0.000 1.411 598 I CB -0.027 37.736 38.000 -0.394 0.000 1.082 598 I HN 0.193 nan 8.210 nan 0.000 0.420 599 L N 0.325 121.557 121.223 0.015 0.000 2.093 599 L HA -0.157 4.181 4.340 -0.004 0.000 0.208 599 L C 2.827 179.843 176.870 0.242 0.000 1.085 599 L CA 1.126 56.023 54.840 0.094 0.000 0.755 599 L CB -0.758 41.332 42.059 0.052 0.000 0.904 599 L HN 0.222 nan 8.230 nan 0.000 0.435 600 A N -0.107 122.909 122.820 0.327 0.000 1.883 600 A HA -0.216 4.101 4.320 -0.004 0.000 0.217 600 A C 2.383 180.056 177.584 0.149 0.000 1.186 600 A CA 2.459 54.644 52.037 0.248 0.000 0.624 600 A CB -0.967 18.101 19.000 0.112 0.000 0.822 600 A HN 0.373 nan 8.150 nan 0.000 0.444 601 T N -0.034 114.582 114.554 0.103 0.000 2.746 601 T HA -0.122 4.225 4.350 -0.004 0.000 0.267 601 T C 1.885 176.668 174.700 0.138 0.000 1.039 601 T CA 1.739 63.890 62.100 0.086 0.000 1.142 601 T CB -0.287 68.598 68.868 0.027 0.000 0.866 601 T HN 0.430 nan 8.240 nan 0.000 0.444 602 M N 1.487 121.135 119.600 0.081 0.000 2.394 602 M HA -0.045 4.432 4.480 -0.004 0.000 0.264 602 M C 2.594 178.994 176.300 0.167 0.000 1.073 602 M CA 1.011 56.366 55.300 0.091 0.000 1.111 602 M CB -0.371 32.229 32.600 -0.001 0.000 1.401 602 M HN 0.351 nan 8.290 nan 0.000 0.448 603 S N -0.373 115.428 115.700 0.168 0.000 2.447 603 S HA -0.125 4.342 4.470 -0.004 0.000 0.233 603 S C 1.678 176.338 174.600 0.100 0.000 1.006 603 S CA 0.908 59.206 58.200 0.162 0.000 0.957 603 S CB -0.998 62.341 63.200 0.232 0.000 0.773 603 S HN 0.581 nan 8.310 nan 0.000 0.507 604 C N 1.515 120.850 119.300 0.058 0.000 2.511 604 C HA 0.209 4.666 4.460 -0.004 0.000 0.277 604 C C 1.606 176.441 174.990 -0.257 0.000 1.451 604 C CA -0.137 58.813 59.018 -0.114 0.000 1.735 604 C CB -1.882 25.727 27.740 -0.219 0.000 1.704 604 C HN 0.644 nan 8.230 nan 0.000 0.571 605 H N -0.417 118.647 119.070 -0.010 0.000 2.592 605 H HA 0.204 4.757 4.556 -0.004 0.000 0.279 605 H C 1.447 176.769 175.328 -0.010 0.000 1.089 605 H CA 0.307 56.341 56.048 -0.024 0.000 1.150 605 H CB 0.331 30.074 29.762 -0.032 0.000 1.575 605 H HN 0.498 nan 8.280 nan 0.000 0.547 606 G N 0.536 109.381 108.800 0.075 0.000 2.525 606 G HA2 0.030 3.987 3.960 -0.004 0.000 0.276 606 G HA3 0.030 3.987 3.960 -0.004 0.000 0.276 606 G C 1.323 176.249 174.900 0.044 0.000 1.388 606 G CA 0.325 45.463 45.100 0.064 0.000 1.050 606 G HN 0.300 nan 8.290 nan 0.000 0.520 607 S N -1.047 114.681 115.700 0.046 0.000 2.370 607 S HA -0.078 4.389 4.470 -0.004 0.000 0.226 607 S C 1.051 175.677 174.600 0.044 0.000 1.033 607 S CA 0.786 59.010 58.200 0.040 0.000 1.011 607 S CB -0.415 62.809 63.200 0.039 0.000 0.852 607 S HN 0.336 nan 8.310 nan 0.000 0.457 608 I N 2.305 122.911 120.570 0.059 0.000 2.315 608 I HA 0.694 4.861 4.170 -0.004 0.000 0.291 608 I C 0.053 176.242 176.117 0.121 0.000 1.006 608 I CA -0.384 60.972 61.300 0.094 0.000 1.265 608 I CB 1.076 39.132 38.000 0.092 0.000 1.387 608 I HN 0.227 nan 8.210 nan 0.000 0.475 609 R N 5.583 126.155 120.500 0.120 0.000 5.088 609 R HA 0.420 4.757 4.340 -0.004 0.000 0.249 609 R C -0.132 175.954 176.300 -0.357 0.000 0.938 609 R CA 0.211 56.193 56.100 -0.196 0.000 1.284 609 R CB -0.412 29.769 30.300 -0.197 0.000 1.230 609 R HN 0.829 nan 8.270 nan 0.000 0.675 610 A N 1.513 123.857 122.820 -0.793 0.000 1.285 610 A HA -0.253 4.065 4.320 -0.004 0.000 0.233 610 A C 1.241 178.765 177.584 -0.100 0.000 0.551 610 A CA 2.349 54.167 52.037 -0.365 0.000 1.094 610 A CB -2.461 16.386 19.000 -0.255 0.000 1.471 610 A HN 1.941 nan 8.150 nan 0.000 0.723 611 G N -0.635 108.134 108.800 -0.052 0.000 2.634 611 G HA2 0.491 4.448 3.960 -0.004 0.000 0.255 611 G HA3 0.491 4.448 3.960 -0.004 0.000 0.255 611 G C 0.347 175.290 174.900 0.072 0.000 1.205 611 G CA 0.570 45.676 45.100 0.010 0.000 0.884 611 G HN 1.308 nan 8.290 nan 0.000 0.549 612 R N -0.797 119.736 120.500 0.056 0.000 2.926 612 R HA 0.584 4.921 4.340 -0.004 0.000 0.106 612 R C 0.334 176.656 176.300 0.037 0.000 0.788 612 R CA -0.355 55.780 56.100 0.059 0.000 0.536 612 R CB 0.207 30.534 30.300 0.045 0.000 0.665 612 R HN 0.663 nan 8.270 nan 0.000 0.348 613 R N 1.000 121.516 120.500 0.026 0.000 3.332 613 R HA -0.136 4.201 4.340 -0.004 0.000 0.263 613 R C -1.427 174.885 176.300 0.020 0.000 1.053 613 R CA 0.330 56.442 56.100 0.020 0.000 0.705 613 R CB -2.456 27.855 30.300 0.018 0.000 1.166 613 R HN 0.438 nan 8.270 nan 0.000 0.427 614 L N 1.400 122.635 121.223 0.020 0.000 2.395 614 L HA 0.315 4.652 4.340 -0.004 0.000 0.269 614 L C 1.508 178.388 176.870 0.018 0.000 1.133 614 L CA 0.175 55.027 54.840 0.021 0.000 0.812 614 L CB 1.275 43.346 42.059 0.021 0.000 1.125 614 L HN 0.431 nan 8.230 nan 0.000 0.452 615 T N -1.047 113.517 114.554 0.018 0.000 2.849 615 T HA 0.290 4.637 4.350 -0.004 0.000 0.284 615 T C 1.310 176.021 174.700 0.018 0.000 1.004 615 T CA -0.762 61.347 62.100 0.015 0.000 1.021 615 T CB 0.822 69.697 68.868 0.012 0.000 1.013 615 T HN 0.447 nan 8.240 nan 0.000 0.527 616 L N 0.982 122.213 121.223 0.015 0.000 2.042 616 L HA 0.018 4.355 4.340 -0.004 0.000 0.210 616 L C -0.356 176.529 176.870 0.025 0.000 1.076 616 L CA 1.011 55.863 54.840 0.020 0.000 0.749 616 L CB -1.586 40.479 42.059 0.010 0.000 0.893 616 L HN 0.560 nan 8.230 nan 0.000 0.432 617 P HA -0.121 nan 4.420 nan 0.000 0.221 617 P C 1.195 178.513 177.300 0.030 0.000 1.150 617 P CA 1.153 64.265 63.100 0.021 0.000 0.800 617 P CB 0.072 31.777 31.700 0.008 0.000 0.787 618 E N -0.614 119.602 120.200 0.026 0.000 2.110 618 E HA -0.119 4.228 4.350 -0.004 0.000 0.193 618 E C 2.087 178.708 176.600 0.034 0.000 0.988 618 E CA 1.153 57.570 56.400 0.029 0.000 0.804 618 E CB -0.441 29.275 29.700 0.026 0.000 0.745 618 E HN 0.244 nan 8.360 nan 0.000 0.458 619 M N 0.295 119.916 119.600 0.035 0.000 2.123 619 M HA -0.141 4.337 4.480 -0.004 0.000 0.263 619 M C 1.859 178.187 176.300 0.047 0.000 1.069 619 M CA 1.373 56.695 55.300 0.037 0.000 1.133 619 M CB -0.302 32.321 32.600 0.037 0.000 1.356 619 M HN 0.091 nan 8.290 nan 0.000 0.415 620 N N 0.521 119.262 118.700 0.068 0.000 2.094 620 N HA -0.173 4.564 4.740 -0.004 0.000 0.191 620 N C 1.711 177.262 175.510 0.069 0.000 1.023 620 N CA 1.381 54.490 53.050 0.099 0.000 0.857 620 N CB -0.222 38.349 38.487 0.141 0.000 1.013 620 N HN 0.327 nan 8.380 nan 0.000 0.426 621 A N 0.963 123.815 122.820 0.054 0.000 1.940 621 A HA -0.136 4.181 4.320 -0.004 0.000 0.219 621 A C 2.106 179.712 177.584 0.037 0.000 1.176 621 A CA 1.085 53.148 52.037 0.044 0.000 0.631 621 A CB -0.638 18.384 19.000 0.038 0.000 0.814 621 A HN 0.298 nan 8.150 nan 0.000 0.446 622 L N -0.251 120.993 121.223 0.035 0.000 2.056 622 L HA -0.045 4.292 4.340 -0.004 0.000 0.207 622 L C 2.115 178.997 176.870 0.021 0.000 1.078 622 L CA 1.673 56.533 54.840 0.033 0.000 0.749 622 L CB -0.535 41.545 42.059 0.035 0.000 0.901 622 L HN 0.391 nan 8.230 nan 0.000 0.433 623 L N -1.259 119.967 121.223 0.004 0.000 2.156 623 L HA -0.080 4.257 4.340 -0.004 0.000 0.208 623 L C 2.653 179.497 176.870 -0.043 0.000 1.095 623 L CA 0.512 55.329 54.840 -0.038 0.000 0.770 623 L CB -0.518 41.497 42.059 -0.074 0.000 0.914 623 L HN 0.164 nan 8.230 nan 0.000 0.439 624 R N 0.547 121.039 120.500 -0.014 0.000 2.073 624 R HA -0.135 4.202 4.340 -0.004 0.000 0.234 624 R C 1.977 178.279 176.300 0.004 0.000 1.134 624 R CA 1.431 57.527 56.100 -0.007 0.000 0.952 624 R CB -0.505 29.807 30.300 0.019 0.000 0.850 624 R HN 0.246 nan 8.270 nan 0.000 0.433 625 D N -0.212 120.200 120.400 0.019 0.000 2.104 625 D HA -0.178 4.459 4.640 -0.004 0.000 0.194 625 D C 1.888 178.208 176.300 0.034 0.000 0.994 625 D CA 1.443 55.461 54.000 0.030 0.000 0.830 625 D CB -0.143 40.681 40.800 0.040 0.000 0.959 625 D HN 0.223 nan 8.370 nan 0.000 0.452 626 M N 0.433 120.052 119.600 0.033 0.000 2.082 626 M HA -0.200 4.278 4.480 -0.004 0.000 0.258 626 M C 2.031 178.352 176.300 0.035 0.000 1.069 626 M CA 1.485 56.814 55.300 0.048 0.000 1.102 626 M CB -0.404 32.220 32.600 0.040 0.000 1.336 626 M HN 0.007 nan 8.290 nan 0.000 0.404 627 E N -0.044 120.152 120.200 -0.006 0.000 2.267 627 E HA -0.192 4.155 4.350 -0.004 0.000 0.197 627 E C 1.112 177.718 176.600 0.009 0.000 0.998 627 E CA 0.820 57.211 56.400 -0.016 0.000 0.830 627 E CB -0.255 29.413 29.700 -0.053 0.000 0.751 627 E HN 0.370 nan 8.360 nan 0.000 0.491 628 N N 0.201 118.913 118.700 0.019 0.000 2.276 628 N HA -0.004 4.733 4.740 -0.004 0.000 0.212 628 N C -1.171 174.364 175.510 0.041 0.000 1.127 628 N CA 0.195 53.261 53.050 0.026 0.000 0.834 628 N CB 0.645 39.145 38.487 0.022 0.000 1.014 628 N HN -0.164 nan 8.380 nan 0.000 0.491 629 T N 1.249 115.836 114.554 0.055 0.000 2.788 629 T HA 0.283 4.631 4.350 -0.004 0.000 0.296 629 T C -2.220 172.528 174.700 0.080 0.000 1.009 629 T CA -1.365 60.778 62.100 0.072 0.000 0.949 629 T CB 1.883 70.802 68.868 0.085 0.000 0.946 629 T HN -0.001 nan 8.240 nan 0.000 0.453 630 P HA 0.089 nan 4.420 nan 0.000 0.250 630 P C 0.403 177.748 177.300 0.076 0.000 1.239 630 P CA 0.477 63.618 63.100 0.068 0.000 0.756 630 P CB 0.163 31.899 31.700 0.061 0.000 1.013 631 R N -1.718 118.835 120.500 0.088 0.000 2.452 631 R HA 0.165 4.502 4.340 -0.004 0.000 0.361 631 R C -0.140 176.214 176.300 0.089 0.000 0.918 631 R CA -0.072 56.074 56.100 0.076 0.000 1.080 631 R CB 0.019 30.355 30.300 0.061 0.000 1.471 631 R HN -0.072 nan 8.270 nan 0.000 0.633 632 S N 1.577 117.352 115.700 0.125 0.000 2.555 632 S HA -0.135 4.332 4.470 -0.004 0.000 0.264 632 S C 0.776 175.473 174.600 0.161 0.000 1.378 632 S CA 1.529 59.841 58.200 0.186 0.000 0.996 632 S CB 0.123 63.471 63.200 0.246 0.000 0.869 632 S HN 0.803 nan 8.310 nan 0.000 0.546 633 N N -1.169 117.629 118.700 0.164 0.000 2.800 633 N HA -0.247 4.490 4.740 -0.004 0.000 0.250 633 N C -0.537 174.870 175.510 -0.172 0.000 1.078 633 N CA 1.584 54.523 53.050 -0.185 0.000 0.804 633 N CB -1.445 36.886 38.487 -0.260 0.000 1.135 633 N HN 0.676 nan 8.380 nan 0.000 0.565 634 Q N -0.242 119.520 119.800 -0.064 0.000 2.280 634 Q HA 0.467 4.804 4.340 -0.004 0.000 0.259 634 Q C -0.562 175.420 176.000 -0.030 0.000 0.964 634 Q CA -0.604 55.164 55.803 -0.060 0.000 0.844 634 Q CB 1.378 30.088 28.738 -0.046 0.000 1.334 634 Q HN 0.516 nan 8.270 nan 0.000 0.423 635 C N 1.369 120.653 119.300 -0.027 0.000 2.470 635 C HA 0.432 4.890 4.460 -0.004 0.000 0.350 635 C C 1.568 176.546 174.990 -0.019 0.000 1.341 635 C CA -0.613 58.403 59.018 -0.004 0.000 2.440 635 C CB 0.262 28.011 27.740 0.015 0.000 2.295 635 C HN 0.893 nan 8.230 nan 0.000 0.645 636 N N 0.172 118.869 118.700 -0.004 0.000 2.334 636 N HA -0.130 4.607 4.740 -0.004 0.000 0.187 636 N C 0.855 176.329 175.510 -0.060 0.000 1.016 636 N CA 1.571 54.582 53.050 -0.064 0.000 0.879 636 N CB -0.537 37.945 38.487 -0.009 0.000 0.965 636 N HN 0.792 nan 8.380 nan 0.000 0.438 637 H N -1.798 117.216 119.070 -0.093 0.000 2.542 637 H HA 0.364 4.917 4.556 -0.005 0.000 0.283 637 H C 1.469 176.759 175.328 -0.063 0.000 1.059 637 H CA 0.393 56.398 56.048 -0.071 0.000 1.162 637 H CB 0.481 30.210 29.762 -0.056 0.000 1.539 637 H HN 0.265 nan 8.280 nan 0.000 0.543 638 G N 0.107 108.904 108.800 -0.004 0.000 2.313 638 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.215 638 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.215 638 G C 0.729 175.606 174.900 -0.038 0.000 1.023 638 G CA -0.308 44.773 45.100 -0.030 0.000 0.626 638 G HN 0.328 nan 8.290 nan 0.000 0.503 639 R N 1.710 122.197 120.500 -0.023 0.000 2.738 639 R HA 0.402 4.739 4.340 -0.004 0.000 0.268 639 R C -2.183 174.063 176.300 -0.089 0.000 1.062 639 R CA -0.842 55.230 56.100 -0.046 0.000 1.158 639 R CB 0.260 30.546 30.300 -0.024 0.000 1.046 639 R HN 0.185 nan 8.270 nan 0.000 0.493 640 P HA 0.060 nan 4.420 nan 0.000 0.275 640 P C 0.089 177.275 177.300 -0.189 0.000 1.228 640 P CA -0.099 62.854 63.100 -0.245 0.000 0.786 640 P CB 0.897 32.404 31.700 -0.322 0.000 0.927 641 T N -2.510 111.897 114.554 -0.245 0.000 3.060 641 T HA 0.159 4.507 4.350 -0.004 0.000 0.249 641 T C 0.141 174.910 174.700 0.115 0.000 1.079 641 T CA -0.059 62.024 62.100 -0.029 0.000 1.013 641 T CB -0.360 68.558 68.868 0.083 0.000 0.975 641 T HN 0.579 nan 8.240 nan 0.000 0.518 642 W N -0.688 120.632 121.300 0.034 0.000 3.137 642 W HA 0.708 5.365 4.660 -0.005 0.000 0.324 642 W C -2.174 174.351 176.519 0.009 0.000 1.253 642 W CA -1.435 55.926 57.345 0.028 0.000 1.183 642 W CB 0.963 30.433 29.460 0.017 0.000 1.424 642 W HN -0.286 nan 8.180 nan 0.000 0.566 643 V N 1.948 122.068 119.914 0.343 0.000 2.823 643 V HA 0.491 4.609 4.120 -0.004 0.000 0.312 643 V C -0.371 175.905 176.094 0.304 0.000 1.072 643 V CA -1.010 61.423 62.300 0.221 0.000 0.937 643 V CB 1.972 33.833 31.823 0.064 0.000 1.013 643 V HN 0.487 nan 8.190 nan 0.000 0.430 644 K N 3.991 124.554 120.400 0.272 0.000 2.292 644 K HA 0.710 5.027 4.320 -0.004 0.000 0.257 644 K C -1.801 174.857 176.600 0.095 0.000 0.940 644 K CA -0.624 55.769 56.287 0.177 0.000 0.811 644 K CB 1.490 34.120 32.500 0.216 0.000 1.120 644 K HN 0.623 nan 8.250 nan 0.000 0.428 645 L N 4.144 125.400 121.223 0.056 0.000 2.319 645 L HA 0.297 4.634 4.340 -0.004 0.000 0.281 645 L C 0.474 177.364 176.870 0.034 0.000 1.005 645 L CA -0.909 53.955 54.840 0.039 0.000 0.828 645 L CB 1.750 43.826 42.059 0.028 0.000 1.227 645 L HN 0.794 nan 8.230 nan 0.000 0.415 646 T N -0.856 113.719 114.554 0.034 0.000 2.828 646 T HA 0.252 4.600 4.350 -0.004 0.000 0.290 646 T C 1.392 176.109 174.700 0.029 0.000 1.019 646 T CA -0.597 61.519 62.100 0.026 0.000 1.031 646 T CB 1.112 69.995 68.868 0.025 0.000 1.001 646 T HN 0.483 nan 8.240 nan 0.000 0.531 647 L N 0.300 121.536 121.223 0.022 0.000 2.051 647 L HA -0.155 4.182 4.340 -0.004 0.000 0.214 647 L C 2.922 179.811 176.870 0.031 0.000 1.076 647 L CA 1.911 56.765 54.840 0.023 0.000 0.758 647 L CB -0.510 41.555 42.059 0.010 0.000 0.890 647 L HN 0.819 nan 8.230 nan 0.000 0.433 648 K N 0.222 120.638 120.400 0.027 0.000 2.026 648 K HA -0.200 4.118 4.320 -0.004 0.000 0.208 648 K C 1.910 178.534 176.600 0.041 0.000 1.048 648 K CA 1.607 57.912 56.287 0.029 0.000 0.929 648 K CB 0.016 32.530 32.500 0.022 0.000 0.713 648 K HN 0.326 nan 8.250 nan 0.000 0.439 649 E N 0.237 120.461 120.200 0.040 0.000 2.072 649 E HA -0.150 4.197 4.350 -0.004 0.000 0.190 649 E C 2.094 178.732 176.600 0.063 0.000 0.982 649 E CA 1.076 57.501 56.400 0.041 0.000 0.803 649 E CB -0.117 29.601 29.700 0.031 0.000 0.755 649 E HN 0.225 nan 8.360 nan 0.000 0.453 650 L N 1.222 122.492 121.223 0.078 0.000 2.013 650 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 650 L C 2.436 179.446 176.870 0.233 0.000 1.073 650 L CA 1.676 56.596 54.840 0.133 0.000 0.753 650 L CB -0.449 41.682 42.059 0.121 0.000 0.890 650 L HN 0.163 nan 8.230 nan 0.000 0.432 651 D N -0.838 119.662 120.400 0.166 0.000 2.123 651 D HA -0.212 4.425 4.640 -0.004 0.000 0.196 651 D C 2.039 178.474 176.300 0.225 0.000 0.992 651 D CA 1.642 55.749 54.000 0.179 0.000 0.833 651 D CB 0.035 40.876 40.800 0.068 0.000 0.954 651 D HN 0.044 nan 8.370 nan 0.000 0.455 652 T N -0.431 114.202 114.554 0.132 0.000 2.849 652 T HA -0.087 4.261 4.350 -0.004 0.000 0.270 652 T C 1.773 176.513 174.700 0.066 0.000 1.066 652 T CA 0.658 62.811 62.100 0.087 0.000 1.130 652 T CB -0.277 68.620 68.868 0.048 0.000 0.864 652 T HN 0.202 nan 8.240 nan 0.000 0.481 653 L N -0.639 120.620 121.223 0.059 0.000 2.353 653 L HA 0.016 4.353 4.340 -0.004 0.000 0.220 653 L C 1.148 177.859 176.870 -0.266 0.000 1.133 653 L CA 0.984 55.747 54.840 -0.128 0.000 0.798 653 L CB -0.335 41.572 42.059 -0.254 0.000 0.922 653 L HN 0.273 nan 8.230 nan 0.000 0.445 654 F N -0.558 119.390 119.950 -0.004 0.000 2.647 654 F HA 0.229 4.755 4.527 -0.000 0.000 0.300 654 F C 0.853 176.651 175.800 -0.003 0.000 1.106 654 F CA -0.532 57.466 58.000 -0.003 0.000 1.313 654 F CB -0.034 38.964 39.000 -0.003 0.000 1.007 654 F HN -0.130 nan 8.300 nan 0.000 0.536 655 L N 1.330 122.613 121.223 0.100 0.000 2.559 655 L HA 0.139 4.477 4.340 -0.004 0.000 0.274 655 L C 1.435 178.335 176.870 0.049 0.000 1.205 655 L CA -0.016 54.864 54.840 0.067 0.000 0.907 655 L CB 0.040 42.118 42.059 0.032 0.000 1.153 655 L HN 0.361 nan 8.230 nan 0.000 0.490 656 R N 0.000 120.531 120.500 0.052 0.000 2.786 656 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 656 R CA 0.000 56.122 56.100 0.036 0.000 0.921 656 R CB 0.000 30.320 30.300 0.033 0.000 0.687 656 R HN 0.000 nan 8.270 nan 0.000 0.535