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_A DATA FIRST_RESID 463 DATA SEQUENCE ELPPLGFAIA QLLGIYILAQ AEDSLLLIDM HAAAERVNYE KMKRQRQENG DATA SEQUENCE NLQSQHLLIP VTFAASHEEC AALADHAETL AGFGLELSDM GGNTLAVRAA DATA SEQUENCE PVMLGKSDVV SLARDVLGEL AQVGXXXXXA SHENRILATM SCHGSIRAGR DATA SEQUENCE RLTLPEMNAL LRDMENTPRS NQCNHGRPTW VKLTLKELDT LF 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 463 E HA 0.000 nan 4.350 nan 0.000 0.291 463 E C 0.000 176.620 176.600 0.034 0.000 1.382 463 E CA 0.000 56.421 56.400 0.034 0.000 0.976 463 E CB 0.000 29.725 29.700 0.041 0.000 0.812 464 L N 4.482 125.734 121.223 0.047 0.000 2.605 464 L HA 0.019 4.642 4.340 0.471 0.000 0.296 464 L C -1.729 175.090 176.870 -0.085 0.000 1.255 464 L CA -0.688 54.173 54.840 0.035 0.000 0.879 464 L CB -0.565 41.519 42.059 0.042 0.000 1.124 464 L HN 0.256 nan 8.230 nan 0.000 0.507 465 P HA 0.109 nan 4.420 nan 0.000 0.272 465 P C -2.136 175.013 177.300 -0.252 0.000 1.240 465 P CA -1.433 61.532 63.100 -0.226 0.000 0.791 465 P CB -0.081 31.443 31.700 -0.294 0.000 0.978 466 P HA -0.062 nan 4.420 nan 0.000 0.217 466 P C 1.296 178.392 177.300 -0.339 0.000 1.150 466 P CA 1.452 64.416 63.100 -0.226 0.000 0.832 466 P CB 0.043 31.630 31.700 -0.188 0.000 0.787 467 L N -1.838 119.147 121.223 -0.397 0.000 2.591 467 L HA 0.219 4.842 4.340 0.471 0.000 0.228 467 L C 1.502 178.137 176.870 -0.391 0.000 1.133 467 L CA 0.270 54.837 54.840 -0.456 0.000 0.880 467 L CB -1.126 40.657 42.059 -0.460 0.000 1.033 467 L HN 0.099 nan 8.230 nan 0.000 0.450 468 G N 0.715 109.243 108.800 -0.454 0.000 2.601 468 G HA2 -0.308 3.935 3.960 0.471 0.000 0.261 468 G HA3 -0.308 3.935 3.960 0.471 0.000 0.261 468 G C -0.499 173.984 174.900 -0.694 0.000 1.289 468 G CA -0.319 44.464 45.100 -0.527 0.000 0.920 468 G HN 0.083 nan 8.290 nan 0.000 0.571 469 F N 0.789 120.707 119.950 -0.053 0.000 2.508 469 F HA 0.679 5.489 4.527 0.471 0.000 0.325 469 F C 0.934 176.715 175.800 -0.033 0.000 1.090 469 F CA -0.176 57.800 58.000 -0.040 0.000 0.945 469 F CB 2.057 41.039 39.000 -0.030 0.000 1.156 469 F HN 0.840 nan 8.300 nan 0.000 0.463 470 A N 3.191 126.103 122.820 0.153 0.000 2.546 470 A HA 0.314 4.916 4.320 0.471 0.000 0.243 470 A C 0.876 178.511 177.584 0.084 0.000 1.063 470 A CA 0.043 52.129 52.037 0.082 0.000 0.757 470 A CB -0.284 18.754 19.000 0.064 0.000 0.991 470 A HN 0.921 nan 8.150 nan 0.000 0.503 471 I N -1.322 119.283 120.570 0.058 0.000 4.312 471 I HA 0.623 5.076 4.170 0.471 0.000 0.324 471 I C 0.568 176.707 176.117 0.036 0.000 1.298 471 I CA 0.532 61.860 61.300 0.047 0.000 1.231 471 I CB 0.155 38.181 38.000 0.044 0.000 1.152 471 I HN 0.687 nan 8.210 nan 0.000 0.421 472 A N 0.823 123.666 122.820 0.037 0.000 2.540 472 A HA 0.573 5.176 4.320 0.471 0.000 0.291 472 A C -1.642 175.967 177.584 0.040 0.000 1.083 472 A CA -0.497 51.561 52.037 0.035 0.000 0.650 472 A CB 1.237 20.257 19.000 0.034 0.000 1.292 472 A HN 0.262 nan 8.150 nan 0.000 0.435 473 Q N -0.282 119.541 119.800 0.040 0.000 2.309 473 Q HA 0.689 5.312 4.340 0.471 0.000 0.264 473 Q C -1.913 174.126 176.000 0.065 0.000 1.008 473 Q CA -0.737 55.094 55.803 0.046 0.000 0.853 473 Q CB 1.785 30.539 28.738 0.027 0.000 1.314 473 Q HN 0.824 nan 8.270 nan 0.000 0.448 474 L N 4.892 126.178 121.223 0.104 0.000 2.381 474 L HA 0.387 5.010 4.340 0.471 0.000 0.274 474 L C -0.692 176.268 176.870 0.150 0.000 0.988 474 L CA -0.062 54.856 54.840 0.130 0.000 0.824 474 L CB 1.384 43.541 42.059 0.164 0.000 1.263 474 L HN 0.966 nan 8.230 nan 0.000 0.410 475 L N 5.906 127.189 121.223 0.101 0.000 3.839 475 L HA -0.281 4.341 4.340 0.471 0.000 0.416 475 L C 1.314 178.209 176.870 0.041 0.000 1.195 475 L CA 0.843 55.732 54.840 0.081 0.000 0.946 475 L CB -1.962 40.173 42.059 0.126 0.000 1.891 475 L HN 1.147 nan 8.230 nan 0.000 0.963 476 G N -1.506 107.312 108.800 0.029 0.000 2.257 476 G HA2 -0.369 3.874 3.960 0.471 0.000 0.267 476 G HA3 -0.369 3.874 3.960 0.471 0.000 0.267 476 G C 0.659 175.542 174.900 -0.030 0.000 0.984 476 G CA 0.509 45.615 45.100 0.011 0.000 0.626 476 G HN 0.347 nan 8.290 nan 0.000 0.540 477 I N -1.014 119.493 120.570 -0.106 0.000 4.139 477 I HA 0.393 4.846 4.170 0.471 0.000 0.320 477 I C 0.375 176.201 176.117 -0.485 0.000 1.290 477 I CA -0.354 60.745 61.300 -0.335 0.000 1.253 477 I CB -0.167 37.502 38.000 -0.552 0.000 1.122 477 I HN 0.247 nan 8.210 nan 0.000 0.421 478 Y N 0.018 120.308 120.300 -0.017 0.000 2.512 478 Y HA 0.556 5.391 4.550 0.476 0.000 0.348 478 Y C 0.041 175.929 175.900 -0.020 0.000 0.990 478 Y CA -0.840 57.251 58.100 -0.014 0.000 1.033 478 Y CB 2.002 40.467 38.460 0.007 0.000 1.259 478 Y HN -0.263 nan 8.280 nan 0.000 0.461 479 I N 3.850 124.509 120.570 0.149 0.000 2.385 479 I HA 0.296 4.748 4.170 0.471 0.000 0.294 479 I C -0.747 175.424 176.117 0.090 0.000 0.988 479 I CA -0.472 60.878 61.300 0.083 0.000 1.265 479 I CB 0.998 39.019 38.000 0.036 0.000 1.388 479 I HN 0.341 nan 8.210 nan 0.000 0.480 480 L N 6.096 127.356 121.223 0.062 0.000 2.282 480 L HA 0.744 5.367 4.340 0.471 0.000 0.288 480 L C -0.003 176.883 176.870 0.027 0.000 1.033 480 L CA -0.351 54.514 54.840 0.041 0.000 0.807 480 L CB 1.491 43.572 42.059 0.037 0.000 1.209 480 L HN 0.697 nan 8.230 nan 0.000 0.423 481 A N 3.449 126.275 122.820 0.010 0.000 2.454 481 A HA 0.628 5.231 4.320 0.471 0.000 0.302 481 A C -1.132 176.451 177.584 -0.001 0.000 1.079 481 A CA -0.566 51.469 52.037 -0.003 0.000 0.731 481 A CB 1.950 20.915 19.000 -0.058 0.000 1.299 481 A HN 0.669 nan 8.150 nan 0.000 0.413 482 Q N 1.040 120.854 119.800 0.023 0.000 2.348 482 Q HA 0.645 5.268 4.340 0.471 0.000 0.265 482 Q C -0.364 175.642 176.000 0.010 0.000 0.998 482 Q CA -0.465 55.355 55.803 0.029 0.000 0.831 482 Q CB 1.363 30.138 28.738 0.062 0.000 1.251 482 Q HN 1.066 nan 8.270 nan 0.000 0.456 483 A N 3.313 126.113 122.820 -0.032 0.000 2.624 483 A HA 0.455 5.057 4.320 0.471 0.000 0.267 483 A C -0.748 176.828 177.584 -0.013 0.000 1.282 483 A CA -0.653 51.347 52.037 -0.062 0.000 0.934 483 A CB 0.446 19.371 19.000 -0.125 0.000 1.510 483 A HN 0.882 nan 8.150 nan 0.000 0.477 484 E N 0.138 120.327 120.200 -0.017 0.000 2.366 484 E HA 0.231 4.864 4.350 0.471 0.000 0.266 484 E C -1.073 175.528 176.600 0.002 0.000 1.015 484 E CA 0.133 56.535 56.400 0.003 0.000 0.906 484 E CB 0.086 29.788 29.700 0.004 0.000 0.979 484 E HN 0.447 nan 8.360 nan 0.000 0.443 485 D N 1.154 121.559 120.400 0.009 0.000 3.018 485 D HA -0.208 4.714 4.640 0.471 0.000 0.224 485 D C -0.713 175.595 176.300 0.012 0.000 1.185 485 D CA 1.826 55.832 54.000 0.010 0.000 0.858 485 D CB -1.536 39.269 40.800 0.009 0.000 1.112 485 D HN 0.594 nan 8.370 nan 0.000 0.415 486 S N -1.602 114.103 115.700 0.009 0.000 2.607 486 S HA 0.681 5.434 4.470 0.471 0.000 0.273 486 S C -0.974 173.633 174.600 0.011 0.000 1.148 486 S CA -1.237 56.971 58.200 0.013 0.000 0.833 486 S CB 2.856 66.063 63.200 0.013 0.000 1.130 486 S HN 0.147 nan 8.310 nan 0.000 0.470 487 L N 1.357 122.592 121.223 0.020 0.000 2.317 487 L HA 0.797 5.420 4.340 0.471 0.000 0.281 487 L C -1.712 175.170 176.870 0.020 0.000 1.024 487 L CA -0.561 54.289 54.840 0.016 0.000 0.810 487 L CB 0.982 43.054 42.059 0.022 0.000 1.240 487 L HN 0.777 nan 8.230 nan 0.000 0.427 488 L N 5.311 126.537 121.223 0.006 0.000 2.334 488 L HA 0.598 5.221 4.340 0.471 0.000 0.276 488 L C -0.986 175.907 176.870 0.037 0.000 1.014 488 L CA -0.247 54.611 54.840 0.029 0.000 0.815 488 L CB 1.816 43.845 42.059 -0.050 0.000 1.268 488 L HN 0.495 nan 8.230 nan 0.000 0.428 489 L N 3.863 125.130 121.223 0.074 0.000 2.325 489 L HA 0.574 5.196 4.340 0.471 0.000 0.281 489 L C -0.828 176.148 176.870 0.176 0.000 1.004 489 L CA -0.043 54.831 54.840 0.057 0.000 0.823 489 L CB 1.552 43.550 42.059 -0.101 0.000 1.236 489 L HN 0.347 nan 8.230 nan 0.000 0.415 490 I N 2.285 122.981 120.570 0.209 0.000 2.441 490 I HA 0.265 4.718 4.170 0.471 0.000 0.295 490 I C -0.037 176.250 176.117 0.283 0.000 0.994 490 I CA -0.301 61.145 61.300 0.243 0.000 1.144 490 I CB 1.623 39.706 38.000 0.138 0.000 1.314 490 I HN 0.453 nan 8.210 nan 0.000 0.445 491 D N 6.509 127.053 120.400 0.240 0.000 2.453 491 D HA 0.087 5.010 4.640 0.471 0.000 0.223 491 D C 1.053 177.359 176.300 0.011 0.000 1.183 491 D CA 0.072 54.142 54.000 0.117 0.000 0.933 491 D CB 0.615 41.480 40.800 0.109 0.000 1.038 491 D HN 0.555 nan 8.370 nan 0.000 0.513 492 M N 3.372 122.919 119.600 -0.088 0.000 2.151 492 M HA -0.320 4.443 4.480 0.471 0.000 0.256 492 M C 1.140 177.314 176.300 -0.210 0.000 1.072 492 M CA 1.941 57.132 55.300 -0.182 0.000 1.090 492 M CB -0.117 32.278 32.600 -0.343 0.000 1.294 492 M HN 0.545 nan 8.290 nan 0.000 0.415 493 H N -0.569 118.472 119.070 -0.049 0.000 2.319 493 H HA -0.088 4.749 4.556 0.467 0.000 0.299 493 H C 2.077 177.388 175.328 -0.028 0.000 1.092 493 H CA 1.847 57.867 56.048 -0.047 0.000 1.302 493 H CB -0.378 29.340 29.762 -0.075 0.000 1.373 493 H HN 0.579 nan 8.280 nan 0.000 0.497 494 A N 1.027 123.896 122.820 0.081 0.000 1.902 494 A HA -0.144 4.459 4.320 0.471 0.000 0.217 494 A C 2.529 180.145 177.584 0.053 0.000 1.181 494 A CA 1.568 53.635 52.037 0.051 0.000 0.623 494 A CB -1.076 17.944 19.000 0.034 0.000 0.818 494 A HN 0.488 nan 8.150 nan 0.000 0.443 495 A N -0.118 122.736 122.820 0.058 0.000 1.877 495 A HA 0.163 4.766 4.320 0.471 0.000 0.216 495 A C 2.529 180.150 177.584 0.062 0.000 1.186 495 A CA 2.127 54.210 52.037 0.076 0.000 0.620 495 A CB -1.083 17.967 19.000 0.084 0.000 0.822 495 A HN 1.076 nan 8.150 nan 0.000 0.443 496 A N -0.127 122.718 122.820 0.042 0.000 1.902 496 A HA -0.195 4.408 4.320 0.471 0.000 0.217 496 A C 1.929 179.554 177.584 0.067 0.000 1.181 496 A CA 1.729 53.794 52.037 0.047 0.000 0.623 496 A CB -0.566 18.453 19.000 0.032 0.000 0.818 496 A HN 0.659 nan 8.150 nan 0.000 0.443 497 E N -0.881 119.359 120.200 0.066 0.000 2.031 497 E HA -0.238 4.394 4.350 0.471 0.000 0.193 497 E C 2.303 178.959 176.600 0.093 0.000 0.994 497 E CA 1.357 57.798 56.400 0.068 0.000 0.800 497 E CB -0.215 29.506 29.700 0.034 0.000 0.752 497 E HN 0.514 nan 8.360 nan 0.000 0.447 498 R N 1.446 121.988 120.500 0.070 0.000 2.094 498 R HA -0.170 4.453 4.340 0.471 0.000 0.239 498 R C 2.168 178.551 176.300 0.139 0.000 1.137 498 R CA 1.653 57.807 56.100 0.091 0.000 0.943 498 R CB -1.056 29.284 30.300 0.066 0.000 0.850 498 R HN 0.042 nan 8.270 nan 0.000 0.433 499 V N 1.676 121.655 119.914 0.108 0.000 2.282 499 V HA -0.323 4.079 4.120 0.471 0.000 0.249 499 V C 2.031 178.191 176.094 0.109 0.000 1.057 499 V CA 2.356 64.714 62.300 0.098 0.000 1.032 499 V CB -0.733 31.132 31.823 0.071 0.000 0.645 499 V HN 0.436 nan 8.190 nan 0.000 0.447 500 N N -0.967 117.803 118.700 0.116 0.000 2.084 500 N HA -0.195 4.828 4.740 0.471 0.000 0.190 500 N C 1.724 177.320 175.510 0.144 0.000 1.030 500 N CA 1.840 54.959 53.050 0.115 0.000 0.849 500 N CB -0.583 37.970 38.487 0.110 0.000 1.012 500 N HN 0.612 nan 8.380 nan 0.000 0.423 501 Y N 2.515 122.842 120.300 0.045 0.000 2.014 501 Y HA -0.265 4.549 4.550 0.439 0.000 0.272 501 Y C 2.265 178.193 175.900 0.047 0.000 1.164 501 Y CA 1.896 60.024 58.100 0.047 0.000 1.114 501 Y CB -0.258 38.226 38.460 0.040 0.000 0.961 501 Y HN 0.044 nan 8.280 nan 0.000 0.489 502 E N 0.491 120.801 120.200 0.184 0.000 2.058 502 E HA -0.242 4.391 4.350 0.471 0.000 0.194 502 E C 2.152 178.759 176.600 0.011 0.000 0.997 502 E CA 1.614 58.060 56.400 0.076 0.000 0.801 502 E CB -0.415 29.357 29.700 0.119 0.000 0.746 502 E HN 0.545 nan 8.360 nan 0.000 0.450 503 K N 0.105 120.524 120.400 0.033 0.000 2.032 503 K HA -0.106 4.497 4.320 0.471 0.000 0.209 503 K C 2.361 178.954 176.600 -0.012 0.000 1.048 503 K CA 1.566 57.863 56.287 0.017 0.000 0.927 503 K CB -0.146 32.372 32.500 0.030 0.000 0.712 503 K HN 0.096 nan 8.250 nan 0.000 0.441 504 M N 0.459 120.043 119.600 -0.026 0.000 2.064 504 M HA -0.182 4.581 4.480 0.471 0.000 0.260 504 M C 2.350 178.600 176.300 -0.085 0.000 1.073 504 M CA 1.598 56.877 55.300 -0.036 0.000 1.124 504 M CB -0.315 32.279 32.600 -0.009 0.000 1.326 504 M HN 0.013 nan 8.290 nan 0.000 0.410 505 K N 0.486 120.767 120.400 -0.198 0.000 2.113 505 K HA -0.222 4.381 4.320 0.471 0.000 0.208 505 K C 2.058 178.594 176.600 -0.108 0.000 1.047 505 K CA 1.648 57.804 56.287 -0.217 0.000 0.928 505 K CB -0.219 32.022 32.500 -0.432 0.000 0.716 505 K HN 0.155 nan 8.250 nan 0.000 0.446 506 R N 0.412 120.866 120.500 -0.077 0.000 2.075 506 R HA -0.130 4.493 4.340 0.471 0.000 0.232 506 R C 2.496 178.776 176.300 -0.033 0.000 1.126 506 R CA 1.828 57.904 56.100 -0.039 0.000 0.963 506 R CB -0.165 30.125 30.300 -0.018 0.000 0.858 506 R HN 0.459 nan 8.270 nan 0.000 0.435 507 Q N 0.028 119.809 119.800 -0.033 0.000 2.124 507 Q HA -0.149 4.474 4.340 0.471 0.000 0.202 507 Q C 2.121 178.095 176.000 -0.043 0.000 0.977 507 Q CA 1.215 57.001 55.803 -0.028 0.000 0.850 507 Q CB 0.103 28.830 28.738 -0.018 0.000 0.901 507 Q HN 0.246 nan 8.270 nan 0.000 0.429 508 R N -0.060 120.407 120.500 -0.055 0.000 2.081 508 R HA -0.164 4.459 4.340 0.471 0.000 0.235 508 R C 2.210 178.472 176.300 -0.064 0.000 1.131 508 R CA 1.775 57.829 56.100 -0.077 0.000 0.960 508 R CB -0.073 30.179 30.300 -0.081 0.000 0.856 508 R HN 0.470 nan 8.270 nan 0.000 0.436 509 Q N -0.312 119.460 119.800 -0.048 0.000 2.096 509 Q HA -0.081 4.542 4.340 0.471 0.000 0.197 509 Q C 1.998 177.981 176.000 -0.029 0.000 0.964 509 Q CA 0.792 56.575 55.803 -0.035 0.000 0.838 509 Q CB 0.046 28.769 28.738 -0.026 0.000 0.906 509 Q HN 0.342 nan 8.270 nan 0.000 0.444 510 E N 0.835 121.019 120.200 -0.026 0.000 2.012 510 E HA -0.172 4.461 4.350 0.471 0.000 0.197 510 E C 1.280 177.866 176.600 -0.024 0.000 1.007 510 E CA 1.169 57.557 56.400 -0.020 0.000 0.816 510 E CB 0.047 29.737 29.700 -0.016 0.000 0.762 510 E HN 0.250 nan 8.360 nan 0.000 0.451 511 N N -1.659 117.023 118.700 -0.031 0.000 2.254 511 N HA 0.064 5.086 4.740 0.471 0.000 0.190 511 N C 0.848 176.330 175.510 -0.046 0.000 1.107 511 N CA 0.834 53.865 53.050 -0.033 0.000 0.869 511 N CB 1.297 39.767 38.487 -0.029 0.000 0.983 511 N HN 0.322 nan 8.380 nan 0.000 0.487 512 G N 0.758 109.523 108.800 -0.058 0.000 2.328 512 G HA2 -0.310 3.932 3.960 0.471 0.000 0.256 512 G HA3 -0.310 3.932 3.960 0.471 0.000 0.256 512 G C 0.037 174.863 174.900 -0.123 0.000 1.014 512 G CA 0.633 45.685 45.100 -0.079 0.000 0.620 512 G HN 0.605 nan 8.290 nan 0.000 0.530 513 N N -0.686 117.946 118.700 -0.114 0.000 2.484 513 N HA 0.512 5.535 4.740 0.471 0.000 0.269 513 N C -0.789 174.663 175.510 -0.097 0.000 1.237 513 N CA -0.960 52.002 53.050 -0.147 0.000 0.838 513 N CB 1.260 39.677 38.487 -0.117 0.000 1.593 513 N HN 0.200 nan 8.380 nan 0.000 0.485 514 L N 0.798 121.965 121.223 -0.092 0.000 2.349 514 L HA 0.206 4.829 4.340 0.471 0.000 0.275 514 L C 0.647 177.511 176.870 -0.010 0.000 1.115 514 L CA -0.652 54.173 54.840 -0.026 0.000 0.820 514 L CB 0.866 42.941 42.059 0.027 0.000 1.135 514 L HN 0.618 nan 8.230 nan 0.000 0.445 515 Q N 2.978 122.779 119.800 0.001 0.000 2.286 515 Q HA 0.117 4.740 4.340 0.471 0.000 0.265 515 Q C -0.073 175.940 176.000 0.021 0.000 1.080 515 Q CA -0.085 55.726 55.803 0.012 0.000 0.906 515 Q CB 0.829 29.576 28.738 0.015 0.000 1.227 515 Q HN 0.644 nan 8.270 nan 0.000 0.409 516 S N 3.219 118.933 115.700 0.024 0.000 2.669 516 S HA 0.463 5.216 4.470 0.471 0.000 0.270 516 S C -0.532 174.092 174.600 0.040 0.000 1.225 516 S CA -0.739 57.468 58.200 0.012 0.000 0.991 516 S CB 1.256 64.440 63.200 -0.025 0.000 0.987 516 S HN 0.768 nan 8.310 nan 0.000 0.552 517 Q N 0.594 120.404 119.800 0.017 0.000 2.305 517 Q HA 0.286 4.909 4.340 0.471 0.000 0.271 517 Q C -1.381 174.637 176.000 0.030 0.000 1.046 517 Q CA -0.656 55.190 55.803 0.072 0.000 0.798 517 Q CB 1.200 29.970 28.738 0.054 0.000 1.286 517 Q HN 0.910 nan 8.270 nan 0.000 0.435 518 H N 3.160 122.239 119.070 0.015 0.000 2.683 518 H HA 0.155 4.997 4.556 0.477 0.000 0.339 518 H C -0.314 175.024 175.328 0.017 0.000 1.081 518 H CA -0.028 56.030 56.048 0.016 0.000 1.432 518 H CB 0.850 30.620 29.762 0.014 0.000 1.462 518 H HN 0.433 nan 8.280 nan 0.000 0.557 519 L N 3.386 124.654 121.223 0.076 0.000 2.371 519 L HA -0.028 4.594 4.340 0.471 0.000 0.272 519 L C 1.627 178.543 176.870 0.076 0.000 1.124 519 L CA 0.171 55.046 54.840 0.058 0.000 0.816 519 L CB 0.693 42.771 42.059 0.032 0.000 1.129 519 L HN 0.555 nan 8.230 nan 0.000 0.448 520 L N 2.907 124.165 121.223 0.058 0.000 2.056 520 L HA -0.022 4.601 4.340 0.471 0.000 0.207 520 L C 0.388 177.285 176.870 0.044 0.000 1.078 520 L CA 1.253 56.123 54.840 0.050 0.000 0.749 520 L CB -0.178 41.903 42.059 0.036 0.000 0.901 520 L HN 0.441 nan 8.230 nan 0.000 0.433 521 I N -0.024 120.570 120.570 0.040 0.000 2.382 521 I HA 0.289 4.742 4.170 0.471 0.000 0.285 521 I C -2.213 173.928 176.117 0.040 0.000 1.007 521 I CA -2.012 59.309 61.300 0.036 0.000 1.142 521 I CB 1.312 39.330 38.000 0.030 0.000 1.289 521 I HN -0.237 nan 8.210 nan 0.000 0.453 522 P HA 0.023 nan 4.420 nan 0.000 0.266 522 P C -0.650 176.681 177.300 0.052 0.000 1.193 522 P CA -0.095 63.032 63.100 0.045 0.000 0.770 522 P CB 0.571 32.296 31.700 0.042 0.000 0.836 523 V N 2.962 122.917 119.914 0.070 0.000 2.370 523 V HA 0.300 4.703 4.120 0.471 0.000 0.279 523 V C 0.590 176.777 176.094 0.154 0.000 1.029 523 V CA -0.283 62.072 62.300 0.093 0.000 0.870 523 V CB 1.075 32.947 31.823 0.082 0.000 0.984 523 V HN 0.675 nan 8.190 nan 0.000 0.451 524 T N 2.775 117.408 114.554 0.131 0.000 2.934 524 T HA 0.867 5.500 4.350 0.471 0.000 0.283 524 T C -0.674 174.168 174.700 0.238 0.000 1.005 524 T CA -0.534 61.636 62.100 0.118 0.000 1.041 524 T CB 1.639 70.521 68.868 0.024 0.000 1.042 524 T HN 0.614 nan 8.240 nan 0.000 0.505 525 F N -1.454 118.494 119.950 -0.003 0.000 2.668 525 F HA 0.797 5.617 4.527 0.489 0.000 0.309 525 F C -0.678 175.122 175.800 -0.001 0.000 1.117 525 F CA -1.900 56.098 58.000 -0.002 0.000 0.951 525 F CB 0.831 39.828 39.000 -0.005 0.000 1.323 525 F HN 0.830 nan 8.300 nan 0.000 0.451 526 A N 1.630 124.521 122.820 0.118 0.000 2.366 526 A HA 0.803 5.405 4.320 0.471 0.000 0.272 526 A C -0.233 177.399 177.584 0.080 0.000 1.135 526 A CA 0.222 52.271 52.037 0.020 0.000 0.804 526 A CB -0.173 18.861 19.000 0.058 0.000 1.064 526 A HN 1.599 nan 8.150 nan 0.000 0.499 527 A N 2.005 124.800 122.820 -0.042 0.000 2.386 527 A HA 0.816 5.419 4.320 0.471 0.000 0.308 527 A C 0.474 178.085 177.584 0.045 0.000 1.128 527 A CA 0.031 52.093 52.037 0.041 0.000 0.789 527 A CB 0.803 19.742 19.000 -0.102 0.000 1.325 527 A HN 1.794 nan 8.150 nan 0.000 0.437 528 S N -0.419 115.324 115.700 0.072 0.000 2.652 528 S HA 0.201 4.953 4.470 0.471 0.000 0.270 528 S C 1.056 175.691 174.600 0.059 0.000 1.243 528 S CA 0.206 58.449 58.200 0.071 0.000 0.999 528 S CB 0.338 63.583 63.200 0.074 0.000 0.973 528 S HN 0.868 nan 8.310 nan 0.000 0.544 529 H N 1.136 120.213 119.070 0.012 0.000 2.390 529 H HA -0.117 4.724 4.556 0.473 0.000 0.298 529 H C 1.360 176.697 175.328 0.014 0.000 1.106 529 H CA 2.240 58.292 56.048 0.006 0.000 1.297 529 H CB -0.087 29.677 29.762 0.003 0.000 1.375 529 H HN 0.744 nan 8.280 nan 0.000 0.509 530 E N 0.754 120.937 120.200 -0.029 0.000 2.153 530 E HA -0.140 4.493 4.350 0.471 0.000 0.194 530 E C 2.160 178.716 176.600 -0.073 0.000 0.988 530 E CA 0.764 57.131 56.400 -0.055 0.000 0.811 530 E CB -0.129 29.594 29.700 0.038 0.000 0.746 530 E HN 0.702 nan 8.360 nan 0.000 0.466 531 E N 0.024 120.204 120.200 -0.033 0.000 2.107 531 E HA -0.111 4.521 4.350 0.471 0.000 0.191 531 E C 2.240 178.815 176.600 -0.042 0.000 0.982 531 E CA 0.965 57.368 56.400 0.004 0.000 0.809 531 E CB -0.087 29.660 29.700 0.079 0.000 0.756 531 E HN 0.181 nan 8.360 nan 0.000 0.459 532 C N 0.716 119.948 119.300 -0.112 0.000 2.432 532 C HA -0.111 4.632 4.460 0.471 0.000 0.277 532 C C 2.895 177.784 174.990 -0.167 0.000 1.249 532 C CA 0.962 59.895 59.018 -0.142 0.000 1.725 532 C CB -0.917 26.727 27.740 -0.160 0.000 2.028 532 C HN 0.528 nan 8.230 nan 0.000 0.477 533 A N 0.389 123.044 122.820 -0.275 0.000 1.930 533 A HA 0.101 4.704 4.320 0.471 0.000 0.217 533 A C 2.344 179.867 177.584 -0.101 0.000 1.175 533 A CA 1.969 53.880 52.037 -0.211 0.000 0.627 533 A CB -0.817 18.026 19.000 -0.261 0.000 0.815 533 A HN 0.573 nan 8.150 nan 0.000 0.443 534 A N -0.192 122.601 122.820 -0.045 0.000 1.877 534 A HA -0.090 4.513 4.320 0.471 0.000 0.216 534 A C 2.198 179.823 177.584 0.067 0.000 1.186 534 A CA 1.486 53.566 52.037 0.072 0.000 0.620 534 A CB -0.661 18.391 19.000 0.086 0.000 0.822 534 A HN 0.519 nan 8.150 nan 0.000 0.443 535 L N -0.640 120.593 121.223 0.018 0.000 2.012 535 L HA -0.240 4.383 4.340 0.471 0.000 0.210 535 L C 2.918 179.775 176.870 -0.021 0.000 1.073 535 L CA 1.801 56.651 54.840 0.016 0.000 0.748 535 L CB -0.588 41.467 42.059 -0.008 0.000 0.891 535 L HN 0.449 nan 8.230 nan 0.000 0.431 536 A N -0.579 122.205 122.820 -0.060 0.000 1.940 536 A HA -0.255 4.348 4.320 0.471 0.000 0.219 536 A C 1.780 179.288 177.584 -0.127 0.000 1.176 536 A CA 2.079 54.069 52.037 -0.078 0.000 0.631 536 A CB -0.522 18.431 19.000 -0.079 0.000 0.814 536 A HN 0.511 nan 8.150 nan 0.000 0.446 537 D N -1.567 118.703 120.400 -0.217 0.000 2.234 537 D HA -0.006 4.917 4.640 0.471 0.000 0.205 537 D C 0.535 176.490 176.300 -0.576 0.000 0.962 537 D CA 0.920 54.642 54.000 -0.463 0.000 0.855 537 D CB -0.073 40.312 40.800 -0.692 0.000 0.951 537 D HN 0.607 nan 8.370 nan 0.000 0.500 538 H N -1.163 117.903 119.070 -0.007 0.000 2.777 538 H HA 0.439 5.282 4.556 0.477 0.000 0.244 538 H C 1.324 176.662 175.328 0.016 0.000 1.185 538 H CA -0.101 55.951 56.048 0.006 0.000 0.945 538 H CB 0.508 30.274 29.762 0.007 0.000 1.994 538 H HN -0.025 nan 8.280 nan 0.000 0.638 539 A N 1.575 124.436 122.820 0.070 0.000 1.917 539 A HA -0.241 4.362 4.320 0.471 0.000 0.219 539 A C 2.399 180.020 177.584 0.061 0.000 1.182 539 A CA 2.102 54.172 52.037 0.055 0.000 0.633 539 A CB 0.009 19.021 19.000 0.020 0.000 0.819 539 A HN 0.443 nan 8.150 nan 0.000 0.448 540 E N -0.259 119.974 120.200 0.054 0.000 2.028 540 E HA -0.141 4.492 4.350 0.471 0.000 0.191 540 E C 1.829 178.458 176.600 0.048 0.000 0.988 540 E CA 1.894 58.317 56.400 0.039 0.000 0.799 540 E CB -1.731 27.984 29.700 0.026 0.000 0.755 540 E HN 0.394 nan 8.360 nan 0.000 0.447 541 T N 2.315 116.926 114.554 0.095 0.000 2.699 541 T HA -0.120 4.513 4.350 0.471 0.000 0.268 541 T C 2.114 176.909 174.700 0.157 0.000 1.036 541 T CA 1.766 63.931 62.100 0.109 0.000 1.147 541 T CB -0.351 68.613 68.868 0.161 0.000 0.862 541 T HN 0.091 nan 8.240 nan 0.000 0.446 542 L N 0.580 121.903 121.223 0.168 0.000 2.017 542 L HA -0.092 4.531 4.340 0.471 0.000 0.208 542 L C 3.037 179.981 176.870 0.124 0.000 1.073 542 L CA 1.241 56.188 54.840 0.180 0.000 0.745 542 L CB -0.673 41.456 42.059 0.118 0.000 0.894 542 L HN 0.244 nan 8.230 nan 0.000 0.432 543 A N 0.257 123.113 122.820 0.060 0.000 1.986 543 A HA -0.196 4.406 4.320 0.471 0.000 0.220 543 A C 2.344 179.914 177.584 -0.022 0.000 1.171 543 A CA 1.809 53.858 52.037 0.020 0.000 0.640 543 A CB -1.292 17.715 19.000 0.012 0.000 0.811 543 A HN 0.489 nan 8.150 nan 0.000 0.451 544 G N -1.995 106.758 108.800 -0.077 0.000 2.470 544 G HA2 -0.088 4.155 3.960 0.471 0.000 0.220 544 G HA3 -0.088 4.155 3.960 0.471 0.000 0.220 544 G C 0.938 175.606 174.900 -0.387 0.000 1.121 544 G CA 0.755 45.700 45.100 -0.258 0.000 0.766 544 G HN 0.506 nan 8.290 nan 0.000 0.553 545 F N 0.532 120.472 119.950 -0.017 0.000 2.668 545 F HA 0.361 5.198 4.527 0.518 0.000 0.297 545 F C 1.745 177.529 175.800 -0.026 0.000 1.124 545 F CA 0.101 58.087 58.000 -0.023 0.000 1.353 545 F CB 0.667 39.651 39.000 -0.028 0.000 0.992 545 F HN 0.178 nan 8.300 nan 0.000 0.524 546 G N 1.390 110.237 108.800 0.078 0.000 2.198 546 G HA2 -0.310 3.933 3.960 0.471 0.000 0.260 546 G HA3 -0.310 3.933 3.960 0.471 0.000 0.260 546 G C -0.255 174.659 174.900 0.023 0.000 1.025 546 G CA -0.035 45.089 45.100 0.039 0.000 0.769 546 G HN 0.341 nan 8.290 nan 0.000 0.507 547 L N -0.289 120.958 121.223 0.040 0.000 2.362 547 L HA 0.655 5.277 4.340 0.471 0.000 0.275 547 L C -0.054 176.816 176.870 -0.001 0.000 0.998 547 L CA -0.724 54.122 54.840 0.010 0.000 0.820 547 L CB 1.916 43.993 42.059 0.030 0.000 1.270 547 L HN 0.174 nan 8.230 nan 0.000 0.415 548 E N 4.638 124.814 120.200 -0.039 0.000 2.224 548 E HA 0.628 5.261 4.350 0.471 0.000 0.265 548 E C -1.386 175.207 176.600 -0.011 0.000 0.878 548 E CA -0.676 55.706 56.400 -0.031 0.000 0.759 548 E CB 2.712 32.365 29.700 -0.078 0.000 1.164 548 E HN 0.289 nan 8.360 nan 0.000 0.414 549 L N 1.172 122.405 121.223 0.016 0.000 2.333 549 L HA 0.586 5.209 4.340 0.471 0.000 0.263 549 L C -0.312 176.563 176.870 0.009 0.000 1.014 549 L CA -0.890 53.968 54.840 0.030 0.000 0.820 549 L CB 2.135 44.231 42.059 0.062 0.000 1.352 549 L HN 0.478 nan 8.230 nan 0.000 0.421 550 S N -0.100 115.596 115.700 -0.007 0.000 2.513 550 S HA 0.210 4.963 4.470 0.471 0.000 0.299 550 S C 0.485 175.051 174.600 -0.057 0.000 1.087 550 S CA -0.607 57.579 58.200 -0.023 0.000 1.012 550 S CB 2.396 65.587 63.200 -0.014 0.000 1.044 550 S HN 0.643 nan 8.310 nan 0.000 0.485 551 D N 2.243 122.610 120.400 -0.055 0.000 2.078 551 D HA -0.141 4.781 4.640 0.471 0.000 0.193 551 D C 1.168 177.419 176.300 -0.081 0.000 0.990 551 D CA 1.523 55.477 54.000 -0.076 0.000 0.827 551 D CB 0.004 40.769 40.800 -0.059 0.000 0.975 551 D HN 0.615 nan 8.370 nan 0.000 0.451 552 M N -2.094 117.472 119.600 -0.056 0.000 2.900 552 M HA -0.208 4.555 4.480 0.471 0.000 0.179 552 M C 1.074 177.345 176.300 -0.049 0.000 0.648 552 M CA 1.255 56.523 55.300 -0.054 0.000 0.684 552 M CB -2.349 30.207 32.600 -0.073 0.000 2.470 552 M HN 0.359 nan 8.290 nan 0.000 0.275 553 G N -1.013 107.755 108.800 -0.053 0.000 2.730 553 G HA2 0.345 4.588 3.960 0.471 0.000 0.686 553 G HA3 0.345 4.588 3.960 0.471 0.000 0.686 553 G C 0.698 175.573 174.900 -0.042 0.000 1.343 553 G CA 0.720 45.797 45.100 -0.039 0.000 0.826 553 G HN 1.911 nan 8.290 nan 0.000 0.582 554 G N -0.213 108.571 108.800 -0.026 0.000 2.321 554 G HA2 -0.193 4.049 3.960 0.471 0.000 0.287 554 G HA3 -0.193 4.049 3.960 0.471 0.000 0.287 554 G C 0.739 175.620 174.900 -0.031 0.000 1.018 554 G CA 1.289 46.376 45.100 -0.022 0.000 0.855 554 G HN 2.282 nan 8.290 nan 0.000 0.507 555 N N -1.732 116.944 118.700 -0.040 0.000 2.741 555 N HA -0.179 4.844 4.740 0.471 0.000 0.250 555 N C 0.080 175.520 175.510 -0.117 0.000 1.115 555 N CA 1.026 54.041 53.050 -0.058 0.000 0.724 555 N CB -0.799 37.680 38.487 -0.013 0.000 1.090 555 N HN 0.534 nan 8.380 nan 0.000 0.558 556 T N 1.387 115.856 114.554 -0.142 0.000 2.795 556 T HA 0.574 5.207 4.350 0.471 0.000 0.282 556 T C 0.319 174.831 174.700 -0.313 0.000 0.980 556 T CA -0.289 61.681 62.100 -0.217 0.000 1.012 556 T CB 1.665 70.452 68.868 -0.134 0.000 0.936 556 T HN 0.098 nan 8.240 nan 0.000 0.457 557 L N 2.119 122.979 121.223 -0.605 0.000 2.330 557 L HA 0.851 5.474 4.340 0.471 0.000 0.271 557 L C 0.121 176.714 176.870 -0.461 0.000 1.013 557 L CA -1.269 53.225 54.840 -0.577 0.000 0.816 557 L CB 1.566 43.158 42.059 -0.778 0.000 1.287 557 L HN 0.637 nan 8.230 nan 0.000 0.435 558 A N 1.622 124.338 122.820 -0.174 0.000 2.342 558 A HA 0.718 5.321 4.320 0.471 0.000 0.323 558 A C -0.779 176.851 177.584 0.078 0.000 1.125 558 A CA -0.508 51.521 52.037 -0.014 0.000 0.785 558 A CB 1.558 20.552 19.000 -0.010 0.000 1.221 558 A HN 0.369 nan 8.150 nan 0.000 0.463 559 V N 3.574 123.577 119.914 0.148 0.000 2.406 559 V HA 0.279 4.682 4.120 0.471 0.000 0.272 559 V C 1.044 177.162 176.094 0.040 0.000 1.043 559 V CA -0.168 62.196 62.300 0.106 0.000 0.915 559 V CB 0.790 32.676 31.823 0.105 0.000 0.988 559 V HN 1.042 nan 8.190 nan 0.000 0.466 560 R N 2.767 123.265 120.500 -0.003 0.000 2.254 560 R HA 0.565 5.188 4.340 0.471 0.000 0.193 560 R C 0.415 176.628 176.300 -0.145 0.000 0.929 560 R CA 0.688 56.769 56.100 -0.031 0.000 1.038 560 R CB 0.781 31.074 30.300 -0.011 0.000 1.009 560 R HN 0.754 nan 8.270 nan 0.000 0.512 561 A N 0.357 123.067 122.820 -0.182 0.000 2.577 561 A HA 0.752 5.355 4.320 0.471 0.000 0.297 561 A C -1.718 175.790 177.584 -0.126 0.000 1.060 561 A CA -0.517 51.364 52.037 -0.260 0.000 0.697 561 A CB 1.622 20.269 19.000 -0.588 0.000 1.281 561 A HN 0.130 nan 8.150 nan 0.000 0.402 562 A N 1.759 124.529 122.820 -0.082 0.000 2.515 562 A HA 0.976 5.579 4.320 0.471 0.000 0.296 562 A C -3.192 174.381 177.584 -0.018 0.000 1.094 562 A CA -1.861 50.151 52.037 -0.042 0.000 0.718 562 A CB 1.329 20.308 19.000 -0.035 0.000 1.307 562 A HN 0.465 nan 8.150 nan 0.000 0.408 563 P HA 0.175 nan 4.420 nan 0.000 0.267 563 P C 1.198 178.510 177.300 0.021 0.000 1.205 563 P CA -0.028 63.084 63.100 0.019 0.000 0.765 563 P CB 0.723 32.445 31.700 0.037 0.000 0.828 564 V N 3.544 123.472 119.914 0.023 0.000 2.250 564 V HA -0.332 4.071 4.120 0.471 0.000 0.253 564 V C 1.927 178.038 176.094 0.028 0.000 1.065 564 V CA 2.343 64.658 62.300 0.026 0.000 1.039 564 V CB -1.073 30.766 31.823 0.027 0.000 0.647 564 V HN 0.560 nan 8.190 nan 0.000 0.446 565 M N -0.804 118.815 119.600 0.030 0.000 2.706 565 M HA 0.055 4.818 4.480 0.471 0.000 0.251 565 M C 0.447 176.771 176.300 0.040 0.000 1.070 565 M CA 1.281 56.602 55.300 0.034 0.000 1.073 565 M CB -1.117 31.505 32.600 0.036 0.000 1.449 565 M HN 0.184 nan 8.290 nan 0.000 0.531 566 L N -1.720 119.526 121.223 0.039 0.000 2.332 566 L HA 0.650 5.273 4.340 0.471 0.000 0.269 566 L C 1.071 177.963 176.870 0.037 0.000 1.016 566 L CA -0.832 54.034 54.840 0.044 0.000 0.809 566 L CB 1.373 43.461 42.059 0.049 0.000 1.280 566 L HN 0.078 nan 8.230 nan 0.000 0.447 567 G N 0.335 109.159 108.800 0.041 0.000 4.084 567 G HA2 0.233 4.476 3.960 0.471 0.000 0.293 567 G HA3 0.233 4.476 3.960 0.471 0.000 0.293 567 G C 0.352 175.270 174.900 0.031 0.000 1.303 567 G CA 0.030 45.151 45.100 0.034 0.000 1.289 567 G HN 0.726 nan 8.290 nan 0.000 0.609 568 K N -0.617 119.797 120.400 0.024 0.000 1.979 568 K HA -0.366 4.237 4.320 0.471 0.000 0.143 568 K C 0.715 177.329 176.600 0.024 0.000 1.185 568 K CA 1.882 58.178 56.287 0.015 0.000 0.336 568 K CB -1.490 31.019 32.500 0.015 0.000 0.680 568 K HN 1.180 nan 8.250 nan 0.000 0.783 569 S N 0.958 116.675 115.700 0.028 0.000 3.136 569 S HA -0.010 4.743 4.470 0.471 0.000 0.225 569 S C -1.290 173.342 174.600 0.053 0.000 1.391 569 S CA 1.693 59.927 58.200 0.057 0.000 0.799 569 S CB -1.404 61.864 63.200 0.113 0.000 0.980 569 S HN 0.986 nan 8.310 nan 0.000 0.808 570 D N 0.311 120.719 120.400 0.013 0.000 3.729 570 D HA -0.131 4.792 4.640 0.471 0.000 0.242 570 D C 0.957 177.220 176.300 -0.061 0.000 1.091 570 D CA 1.071 55.060 54.000 -0.019 0.000 1.096 570 D CB -1.192 39.606 40.800 -0.004 0.000 0.901 570 D HN 1.310 nan 8.370 nan 0.000 0.416 571 V N 0.819 120.689 119.914 -0.074 0.000 2.720 571 V HA -0.215 4.187 4.120 0.471 0.000 0.256 571 V C 2.266 178.236 176.094 -0.207 0.000 1.082 571 V CA 1.526 63.759 62.300 -0.113 0.000 1.101 571 V CB -0.519 31.267 31.823 -0.062 0.000 0.693 571 V HN 0.386 nan 8.190 nan 0.000 0.479 572 V N 0.247 120.013 119.914 -0.246 0.000 2.307 572 V HA -0.206 4.197 4.120 0.471 0.000 0.245 572 V C 2.871 178.681 176.094 -0.472 0.000 1.045 572 V CA 2.370 64.364 62.300 -0.510 0.000 1.024 572 V CB -0.731 30.828 31.823 -0.440 0.000 0.651 572 V HN 0.625 nan 8.190 nan 0.000 0.449 573 S N -0.256 115.286 115.700 -0.263 0.000 2.359 573 S HA -0.201 4.552 4.470 0.471 0.000 0.224 573 S C 1.909 176.320 174.600 -0.316 0.000 1.035 573 S CA 2.076 60.179 58.200 -0.162 0.000 1.018 573 S CB -0.363 62.861 63.200 0.039 0.000 0.876 573 S HN 0.440 nan 8.310 nan 0.000 0.448 574 L N 1.780 122.684 121.223 -0.533 0.000 1.994 574 L HA 0.056 4.679 4.340 0.471 0.000 0.208 574 L C 2.400 179.024 176.870 -0.410 0.000 1.071 574 L CA 2.271 56.634 54.840 -0.795 0.000 0.745 574 L CB -1.274 40.454 42.059 -0.552 0.000 0.892 574 L HN 0.260 nan 8.230 nan 0.000 0.431 575 A N -0.365 122.271 122.820 -0.306 0.000 1.892 575 A HA -0.256 4.347 4.320 0.471 0.000 0.218 575 A C 2.473 179.954 177.584 -0.171 0.000 1.188 575 A CA 2.049 53.969 52.037 -0.194 0.000 0.631 575 A CB -0.650 18.250 19.000 -0.167 0.000 0.822 575 A HN 0.529 nan 8.150 nan 0.000 0.447 576 R N -0.710 119.638 120.500 -0.253 0.000 2.081 576 R HA -0.136 4.487 4.340 0.471 0.000 0.235 576 R C 1.744 177.988 176.300 -0.093 0.000 1.131 576 R CA 1.624 57.636 56.100 -0.146 0.000 0.960 576 R CB -0.421 29.777 30.300 -0.169 0.000 0.856 576 R HN 0.505 nan 8.270 nan 0.000 0.436 577 D N -0.146 120.182 120.400 -0.119 0.000 2.097 577 D HA -0.117 4.806 4.640 0.471 0.000 0.195 577 D C 1.957 178.202 176.300 -0.091 0.000 0.989 577 D CA 0.986 54.947 54.000 -0.065 0.000 0.827 577 D CB -0.194 40.608 40.800 0.004 0.000 0.966 577 D HN -0.040 nan 8.370 nan 0.000 0.456 578 V N 0.836 120.665 119.914 -0.142 0.000 2.295 578 V HA -0.215 4.188 4.120 0.471 0.000 0.246 578 V C 2.624 178.651 176.094 -0.112 0.000 1.049 578 V CA 1.138 63.343 62.300 -0.158 0.000 1.024 578 V CB -0.529 31.185 31.823 -0.182 0.000 0.648 578 V HN 0.211 nan 8.190 nan 0.000 0.447 579 L N 0.454 121.639 121.223 -0.062 0.000 2.013 579 L HA -0.173 4.450 4.340 0.471 0.000 0.212 579 L C 2.675 179.531 176.870 -0.024 0.000 1.073 579 L CA 1.966 56.796 54.840 -0.016 0.000 0.753 579 L CB -1.220 40.860 42.059 0.035 0.000 0.890 579 L HN 0.487 nan 8.230 nan 0.000 0.432 580 G N -0.777 108.007 108.800 -0.026 0.000 2.440 580 G HA2 -0.321 3.922 3.960 0.471 0.000 0.218 580 G HA3 -0.321 3.922 3.960 0.471 0.000 0.218 580 G C 1.450 176.330 174.900 -0.033 0.000 1.154 580 G CA 0.814 45.903 45.100 -0.018 0.000 0.767 580 G HN 0.287 nan 8.290 nan 0.000 0.552 581 E N -0.239 119.925 120.200 -0.061 0.000 2.347 581 E HA 0.123 4.756 4.350 0.471 0.000 0.196 581 E C 2.426 178.959 176.600 -0.112 0.000 1.008 581 E CA 0.264 56.621 56.400 -0.071 0.000 0.852 581 E CB -0.149 29.488 29.700 -0.105 0.000 0.783 581 E HN 0.467 nan 8.360 nan 0.000 0.505 582 L N -1.051 120.086 121.223 -0.143 0.000 2.416 582 L HA 0.177 4.800 4.340 0.471 0.000 0.216 582 L C 2.086 178.865 176.870 -0.152 0.000 1.098 582 L CA 0.570 55.254 54.840 -0.259 0.000 0.840 582 L CB -0.171 41.709 42.059 -0.299 0.000 0.981 582 L HN 0.110 nan 8.230 nan 0.000 0.462 583 A N -0.089 122.708 122.820 -0.038 0.000 2.076 583 A HA -0.209 4.394 4.320 0.471 0.000 0.220 583 A C 1.836 179.430 177.584 0.018 0.000 1.160 583 A CA 1.295 53.343 52.037 0.018 0.000 0.653 583 A CB -0.287 18.725 19.000 0.020 0.000 0.801 583 A HN 0.550 nan 8.150 nan 0.000 0.455 584 Q N -0.731 119.067 119.800 -0.004 0.000 2.204 584 Q HA 0.349 4.972 4.340 0.471 0.000 0.209 584 Q C -0.375 175.657 176.000 0.054 0.000 0.861 584 Q CA -0.067 55.755 55.803 0.033 0.000 0.971 584 Q CB 0.545 29.313 28.738 0.051 0.000 1.095 584 Q HN 0.359 nan 8.270 nan 0.000 0.486 585 V N -0.899 119.001 119.914 -0.023 0.000 2.588 585 V HA 0.930 5.333 4.120 0.471 0.000 0.304 585 V C -0.631 175.472 176.094 0.017 0.000 1.042 585 V CA -0.205 62.058 62.300 -0.062 0.000 0.877 585 V CB 1.488 32.977 31.823 -0.556 0.000 0.996 585 V HN 0.251 nan 8.190 nan 0.000 0.425 593 S N -0.076 115.738 115.700 0.190 0.000 2.603 593 S HA -0.025 4.728 4.470 0.471 0.000 0.229 593 S C 1.057 175.669 174.600 0.020 0.000 0.972 593 S CA 1.354 59.599 58.200 0.074 0.000 0.935 593 S CB -0.791 62.404 63.200 -0.008 0.000 0.769 593 S HN 0.625 nan 8.310 nan 0.000 0.536 594 H N 0.895 119.997 119.070 0.053 0.000 2.539 594 H HA 0.339 5.175 4.556 0.465 0.000 0.269 594 H C 1.915 177.284 175.328 0.068 0.000 0.980 594 H CA 0.220 56.292 56.048 0.040 0.000 1.152 594 H CB -0.064 29.703 29.762 0.008 0.000 1.407 594 H HN 0.312 nan 8.280 nan 0.000 0.564 595 E N 1.372 121.711 120.200 0.233 0.000 2.160 595 E HA -0.293 4.340 4.350 0.471 0.000 0.237 595 E C 1.434 178.139 176.600 0.175 0.000 1.069 595 E CA 1.932 58.482 56.400 0.250 0.000 0.950 595 E CB -0.192 29.609 29.700 0.168 0.000 0.832 595 E HN 0.500 nan 8.360 nan 0.000 0.496 596 N N 0.196 118.985 118.700 0.148 0.000 2.149 596 N HA -0.153 4.870 4.740 0.471 0.000 0.188 596 N C 1.837 177.457 175.510 0.184 0.000 1.019 596 N CA 1.154 54.329 53.050 0.208 0.000 0.857 596 N CB -0.406 38.224 38.487 0.238 0.000 0.997 596 N HN 0.153 nan 8.380 nan 0.000 0.426 597 R N 0.518 121.079 120.500 0.103 0.000 2.083 597 R HA 0.001 4.624 4.340 0.471 0.000 0.237 597 R C 1.942 178.257 176.300 0.025 0.000 1.137 597 R CA 1.142 57.278 56.100 0.060 0.000 0.951 597 R CB -0.260 30.065 30.300 0.041 0.000 0.851 597 R HN 0.205 nan 8.270 nan 0.000 0.434 598 I N 0.599 121.147 120.570 -0.036 0.000 2.202 598 I HA -0.281 4.172 4.170 0.471 0.000 0.242 598 I C 2.031 178.050 176.117 -0.164 0.000 1.091 598 I CA 1.108 62.276 61.300 -0.221 0.000 1.368 598 I CB -0.140 37.509 38.000 -0.586 0.000 1.058 598 I HN 0.205 nan 8.210 nan 0.000 0.410 599 L N 0.383 121.584 121.223 -0.037 0.000 2.265 599 L HA -0.176 4.447 4.340 0.471 0.000 0.215 599 L C 2.736 179.731 176.870 0.209 0.000 1.117 599 L CA 0.914 55.789 54.840 0.060 0.000 0.782 599 L CB -0.788 41.271 42.059 0.000 0.000 0.914 599 L HN 0.252 nan 8.230 nan 0.000 0.441 600 A N 0.183 123.146 122.820 0.237 0.000 1.841 600 A HA -0.173 4.430 4.320 0.471 0.000 0.214 600 A C 2.399 180.046 177.584 0.104 0.000 1.195 600 A CA 2.197 54.353 52.037 0.198 0.000 0.611 600 A CB -0.974 18.079 19.000 0.088 0.000 0.835 600 A HN 0.349 nan 8.150 nan 0.000 0.443 601 T N 0.434 115.025 114.554 0.061 0.000 2.699 601 T HA -0.211 4.422 4.350 0.471 0.000 0.268 601 T C 1.901 176.687 174.700 0.144 0.000 1.036 601 T CA 1.945 64.082 62.100 0.062 0.000 1.147 601 T CB -0.382 68.498 68.868 0.020 0.000 0.862 601 T HN 0.412 nan 8.240 nan 0.000 0.446 602 M N 1.654 121.314 119.600 0.101 0.000 2.229 602 M HA -0.064 4.698 4.480 0.471 0.000 0.264 602 M C 2.634 179.050 176.300 0.192 0.000 1.063 602 M CA 1.324 56.704 55.300 0.133 0.000 1.114 602 M CB -0.484 32.129 32.600 0.021 0.000 1.387 602 M HN 0.376 nan 8.290 nan 0.000 0.420 603 S N -0.652 115.141 115.700 0.155 0.000 2.474 603 S HA -0.105 4.648 4.470 0.471 0.000 0.235 603 S C 1.652 176.307 174.600 0.090 0.000 0.997 603 S CA 0.729 59.015 58.200 0.143 0.000 0.949 603 S CB -0.973 62.345 63.200 0.196 0.000 0.766 603 S HN 0.549 nan 8.310 nan 0.000 0.517 604 C N 1.763 121.084 119.300 0.035 0.000 2.539 604 C HA 0.230 4.973 4.460 0.471 0.000 0.271 604 C C 1.099 175.953 174.990 -0.226 0.000 1.412 604 C CA -0.257 58.690 59.018 -0.118 0.000 1.729 604 C CB -1.779 25.813 27.740 -0.247 0.000 1.739 604 C HN 0.627 nan 8.230 nan 0.000 0.570 605 H N -0.474 118.605 119.070 0.014 0.000 2.505 605 H HA 0.246 4.782 4.556 -0.032 0.000 0.260 605 H C 1.070 176.406 175.328 0.013 0.000 1.168 605 H CA 0.175 56.225 56.048 0.003 0.000 0.945 605 H CB 0.250 30.003 29.762 -0.015 0.000 1.800 605 H HN 0.481 nan 8.280 nan 0.000 0.586 606 G N 0.288 109.151 108.800 0.105 0.000 2.582 606 G HA2 0.075 4.318 3.960 0.471 0.000 0.232 606 G HA3 0.075 4.318 3.960 0.471 0.000 0.232 606 G C 1.071 176.008 174.900 0.061 0.000 1.458 606 G CA 0.101 45.248 45.100 0.078 0.000 1.062 606 G HN 0.272 nan 8.290 nan 0.000 0.566 607 S N -1.166 114.561 115.700 0.046 0.000 2.496 607 S HA 0.116 4.869 4.470 0.471 0.000 0.224 607 S C 0.714 175.333 174.600 0.032 0.000 0.996 607 S CA 0.175 58.397 58.200 0.037 0.000 0.927 607 S CB -0.062 63.156 63.200 0.029 0.000 0.774 607 S HN 0.231 nan 8.310 nan 0.000 0.524 608 I N 3.534 124.124 120.570 0.033 0.000 2.310 608 I HA 0.434 4.886 4.170 0.471 0.000 0.287 608 I C -0.483 175.680 176.117 0.078 0.000 1.073 608 I CA -0.382 60.931 61.300 0.022 0.000 1.216 608 I CB 0.143 38.133 38.000 -0.016 0.000 1.415 608 I HN 0.210 nan 8.210 nan 0.000 0.480 609 R N 5.077 125.648 120.500 0.117 0.000 2.792 609 R HA 0.761 5.384 4.340 0.471 0.000 0.285 609 R C -0.821 175.569 176.300 0.151 0.000 1.207 609 R CA -0.916 55.304 56.100 0.200 0.000 1.091 609 R CB 0.225 30.556 30.300 0.051 0.000 1.263 609 R HN 0.621 nan 8.270 nan 0.000 0.403 610 A N 1.731 124.724 122.820 0.288 0.000 1.574 610 A HA 0.282 4.885 4.320 0.471 0.000 0.304 610 A C 1.384 179.006 177.584 0.063 0.000 0.927 610 A CA 1.155 53.187 52.037 -0.008 0.000 0.514 610 A CB -1.570 17.315 19.000 -0.192 0.000 1.812 610 A HN 2.557 nan 8.150 nan 0.000 0.245 611 G N 1.815 110.668 108.800 0.087 0.000 2.225 611 G HA2 -0.313 3.930 3.960 0.471 0.000 0.272 611 G HA3 -0.313 3.930 3.960 0.471 0.000 0.272 611 G C 0.345 175.268 174.900 0.039 0.000 0.996 611 G CA 1.122 46.249 45.100 0.044 0.000 0.710 611 G HN 1.369 nan 8.290 nan 0.000 0.522 612 R N 0.347 120.879 120.500 0.055 0.000 2.298 612 R HA 0.323 4.945 4.340 0.471 0.000 0.310 612 R C 0.469 176.784 176.300 0.025 0.000 1.068 612 R CA -0.413 55.709 56.100 0.036 0.000 0.957 612 R CB 0.529 30.852 30.300 0.039 0.000 1.003 612 R HN 0.227 nan 8.270 nan 0.000 0.454 613 R N 3.158 123.668 120.500 0.017 0.000 2.265 613 R HA 0.338 4.960 4.340 0.471 0.000 0.314 613 R C 0.131 176.436 176.300 0.009 0.000 1.053 613 R CA -0.802 55.305 56.100 0.012 0.000 0.931 613 R CB 0.554 30.862 30.300 0.013 0.000 1.024 613 R HN 0.239 nan 8.270 nan 0.000 0.457 614 L N 2.014 123.239 121.223 0.004 0.000 2.344 614 L HA 0.393 5.016 4.340 0.471 0.000 0.272 614 L C 1.262 178.137 176.870 0.008 0.000 1.035 614 L CA -0.401 54.441 54.840 0.004 0.000 0.807 614 L CB 1.188 43.244 42.059 -0.005 0.000 1.237 614 L HN 0.695 nan 8.230 nan 0.000 0.442 615 T N -1.475 113.085 114.554 0.010 0.000 2.816 615 T HA 0.404 5.037 4.350 0.471 0.000 0.282 615 T C 1.472 176.182 174.700 0.016 0.000 0.993 615 T CA -0.638 61.469 62.100 0.012 0.000 0.994 615 T CB 0.841 69.716 68.868 0.012 0.000 1.025 615 T HN 0.422 nan 8.240 nan 0.000 0.529 616 L N 0.741 121.975 121.223 0.019 0.000 2.141 616 L HA 0.055 4.678 4.340 0.471 0.000 0.209 616 L C -0.567 176.324 176.870 0.035 0.000 1.094 616 L CA 0.821 55.677 54.840 0.028 0.000 0.763 616 L CB -1.393 40.682 42.059 0.027 0.000 0.908 616 L HN 0.535 nan 8.230 nan 0.000 0.437 617 P HA -0.127 nan 4.420 nan 0.000 0.217 617 P C 1.275 178.593 177.300 0.030 0.000 1.151 617 P CA 1.146 64.265 63.100 0.033 0.000 0.828 617 P CB 0.119 31.832 31.700 0.022 0.000 0.788 618 E N -0.924 119.288 120.200 0.021 0.000 2.072 618 E HA -0.128 4.505 4.350 0.471 0.000 0.191 618 E C 2.008 178.616 176.600 0.013 0.000 0.985 618 E CA 1.127 57.537 56.400 0.016 0.000 0.801 618 E CB -0.473 29.234 29.700 0.012 0.000 0.750 618 E HN 0.236 nan 8.360 nan 0.000 0.452 619 M N 0.775 120.383 119.600 0.014 0.000 2.086 619 M HA -0.165 4.598 4.480 0.471 0.000 0.261 619 M C 1.903 178.210 176.300 0.011 0.000 1.067 619 M CA 1.085 56.390 55.300 0.009 0.000 1.116 619 M CB -0.252 32.357 32.600 0.015 0.000 1.348 619 M HN 0.057 nan 8.290 nan 0.000 0.407 620 N N 0.729 119.450 118.700 0.034 0.000 2.120 620 N HA -0.091 4.932 4.740 0.471 0.000 0.188 620 N C 1.721 177.242 175.510 0.018 0.000 1.024 620 N CA 1.676 54.752 53.050 0.042 0.000 0.852 620 N CB -0.414 38.145 38.487 0.119 0.000 1.003 620 N HN 0.332 nan 8.380 nan 0.000 0.424 621 A N 1.727 124.560 122.820 0.023 0.000 1.940 621 A HA -0.094 4.509 4.320 0.471 0.000 0.219 621 A C 2.263 179.849 177.584 0.003 0.000 1.176 621 A CA 0.853 52.899 52.037 0.015 0.000 0.631 621 A CB -0.736 18.275 19.000 0.019 0.000 0.814 621 A HN 0.290 nan 8.150 nan 0.000 0.446 622 L N -0.545 120.677 121.223 -0.001 0.000 2.083 622 L HA -0.137 4.486 4.340 0.471 0.000 0.209 622 L C 2.340 179.196 176.870 -0.024 0.000 1.083 622 L CA 1.364 56.201 54.840 -0.006 0.000 0.752 622 L CB -0.302 41.752 42.059 -0.008 0.000 0.899 622 L HN 0.450 nan 8.230 nan 0.000 0.433 623 L N -0.887 120.308 121.223 -0.047 0.000 2.056 623 L HA -0.172 4.451 4.340 0.471 0.000 0.207 623 L C 2.832 179.641 176.870 -0.101 0.000 1.078 623 L CA 0.670 55.451 54.840 -0.099 0.000 0.749 623 L CB -0.651 41.322 42.059 -0.144 0.000 0.901 623 L HN 0.213 nan 8.230 nan 0.000 0.433 624 R N 0.312 120.768 120.500 -0.074 0.000 2.096 624 R HA -0.178 4.445 4.340 0.471 0.000 0.235 624 R C 1.764 178.044 176.300 -0.033 0.000 1.127 624 R CA 1.544 57.609 56.100 -0.057 0.000 0.968 624 R CB -0.915 29.370 30.300 -0.025 0.000 0.861 624 R HN 0.385 nan 8.270 nan 0.000 0.440 625 D N 0.219 120.608 120.400 -0.017 0.000 2.117 625 D HA -0.081 4.842 4.640 0.471 0.000 0.197 625 D C 1.971 178.274 176.300 0.006 0.000 0.987 625 D CA 1.201 55.202 54.000 0.002 0.000 0.829 625 D CB 0.019 40.827 40.800 0.013 0.000 0.961 625 D HN 0.103 nan 8.370 nan 0.000 0.460 626 M N -0.024 119.574 119.600 -0.004 0.000 2.086 626 M HA -0.146 4.617 4.480 0.471 0.000 0.261 626 M C 1.932 178.237 176.300 0.008 0.000 1.067 626 M CA 1.353 56.662 55.300 0.015 0.000 1.116 626 M CB -0.155 32.445 32.600 -0.001 0.000 1.348 626 M HN -0.010 nan 8.290 nan 0.000 0.407 627 E N -0.077 120.100 120.200 -0.038 0.000 2.265 627 E HA -0.191 4.441 4.350 0.471 0.000 0.196 627 E C 1.067 177.662 176.600 -0.007 0.000 0.996 627 E CA 0.812 57.188 56.400 -0.039 0.000 0.832 627 E CB -0.203 29.449 29.700 -0.081 0.000 0.756 627 E HN 0.376 nan 8.360 nan 0.000 0.491 628 N N -0.218 118.483 118.700 0.002 0.000 2.214 628 N HA 0.009 5.032 4.740 0.471 0.000 0.214 628 N C -1.145 174.380 175.510 0.025 0.000 1.132 628 N CA 0.191 53.248 53.050 0.010 0.000 0.856 628 N CB 0.846 39.336 38.487 0.006 0.000 1.020 628 N HN -0.178 nan 8.380 nan 0.000 0.509 629 T N 1.700 116.276 114.554 0.037 0.000 2.812 629 T HA 0.466 5.099 4.350 0.471 0.000 0.282 629 T C -2.751 171.987 174.700 0.063 0.000 0.990 629 T CA -1.324 60.807 62.100 0.052 0.000 0.960 629 T CB 2.051 70.956 68.868 0.061 0.000 0.948 629 T HN 0.002 nan 8.240 nan 0.000 0.438 630 P HA 0.370 nan 4.420 nan 0.000 0.274 630 P C 0.004 177.351 177.300 0.079 0.000 1.237 630 P CA -0.479 62.660 63.100 0.064 0.000 0.793 630 P CB 0.379 32.111 31.700 0.054 0.000 0.977 631 R N -0.356 120.189 120.500 0.075 0.000 3.847 631 R HA -0.198 4.425 4.340 0.471 0.000 0.304 631 R C 1.314 177.665 176.300 0.086 0.000 1.203 631 R CA 0.958 57.102 56.100 0.073 0.000 0.835 631 R CB -2.632 27.711 30.300 0.071 0.000 1.253 631 R HN 0.690 nan 8.270 nan 0.000 0.516 632 S N 0.283 116.049 115.700 0.110 0.000 2.465 632 S HA -0.217 4.536 4.470 0.471 0.000 0.241 632 S C 1.337 176.040 174.600 0.171 0.000 1.000 632 S CA 1.392 59.676 58.200 0.139 0.000 0.964 632 S CB -0.303 62.988 63.200 0.152 0.000 0.763 632 S HN 0.704 nan 8.310 nan 0.000 0.512 633 N N 1.318 120.099 118.700 0.135 0.000 2.354 633 N HA 0.010 5.033 4.740 0.471 0.000 0.179 633 N C 0.233 175.684 175.510 -0.100 0.000 1.021 633 N CA 0.328 53.388 53.050 0.018 0.000 0.887 633 N CB -0.273 38.210 38.487 -0.007 0.000 0.974 633 N HN 0.640 nan 8.380 nan 0.000 0.437 634 Q N 0.045 119.826 119.800 -0.030 0.000 2.377 634 Q HA 0.555 5.178 4.340 0.471 0.000 0.271 634 Q C -0.379 175.616 176.000 -0.009 0.000 1.077 634 Q CA -1.176 54.606 55.803 -0.036 0.000 0.820 634 Q CB 1.706 30.426 28.738 -0.029 0.000 1.347 634 Q HN 0.321 nan 8.270 nan 0.000 0.444 635 C N 0.278 119.571 119.300 -0.011 0.000 2.372 635 C HA 0.411 5.154 4.460 0.471 0.000 0.352 635 C C 1.291 176.264 174.990 -0.028 0.000 2.624 635 C CA -0.266 58.743 59.018 -0.016 0.000 1.817 635 C CB -0.107 27.628 27.740 -0.008 0.000 2.051 635 C HN 0.947 nan 8.230 nan 0.000 0.412 636 N N 0.710 119.384 118.700 -0.044 0.000 2.039 636 N HA -0.193 4.830 4.740 0.471 0.000 0.193 636 N C 1.662 177.171 175.510 -0.001 0.000 1.044 636 N CA 2.015 55.029 53.050 -0.061 0.000 0.847 636 N CB -1.283 37.157 38.487 -0.079 0.000 1.030 636 N HN 0.861 nan 8.380 nan 0.000 0.422 637 H N 1.150 120.183 119.070 -0.063 0.000 2.518 637 H HA -0.089 4.748 4.556 0.469 0.000 0.294 637 H C 0.551 175.850 175.328 -0.048 0.000 1.083 637 H CA 1.496 57.514 56.048 -0.050 0.000 1.264 637 H CB -0.484 29.252 29.762 -0.043 0.000 1.370 637 H HN 0.472 nan 8.280 nan 0.000 0.560 638 G N 0.650 109.522 108.800 0.120 0.000 2.204 638 G HA2 -0.265 3.978 3.960 0.471 0.000 0.244 638 G HA3 -0.265 3.978 3.960 0.471 0.000 0.244 638 G C 0.044 175.006 174.900 0.104 0.000 1.062 638 G CA 0.286 45.438 45.100 0.087 0.000 0.798 638 G HN 0.527 nan 8.290 nan 0.000 0.496 639 R N 0.506 121.036 120.500 0.050 0.000 2.407 639 R HA 0.557 5.180 4.340 0.471 0.000 0.303 639 R C -2.163 174.092 176.300 -0.076 0.000 0.981 639 R CA -2.095 53.976 56.100 -0.049 0.000 0.905 639 R CB 1.550 31.781 30.300 -0.116 0.000 1.099 639 R HN 0.076 nan 8.270 nan 0.000 0.459 640 P HA -0.005 nan 4.420 nan 0.000 0.269 640 P C -0.112 177.109 177.300 -0.131 0.000 1.209 640 P CA 0.077 63.056 63.100 -0.202 0.000 0.776 640 P CB 0.857 32.386 31.700 -0.284 0.000 0.876 641 T N 0.747 115.212 114.554 -0.148 0.000 3.067 641 T HA 0.105 4.738 4.350 0.471 0.000 0.257 641 T C 0.018 174.816 174.700 0.163 0.000 1.105 641 T CA 0.482 62.601 62.100 0.031 0.000 1.104 641 T CB -0.106 68.828 68.868 0.111 0.000 0.925 641 T HN 0.542 nan 8.240 nan 0.000 0.498 642 W N -1.013 120.301 121.300 0.022 0.000 3.074 642 W HA 0.704 5.644 4.660 0.467 0.000 0.332 642 W C -2.278 174.243 176.519 0.004 0.000 1.253 642 W CA -1.017 56.339 57.345 0.019 0.000 1.180 642 W CB 0.703 30.167 29.460 0.008 0.000 1.445 642 W HN -0.460 nan 8.180 nan 0.000 0.573 643 V N 1.798 121.936 119.914 0.372 0.000 2.808 643 V HA 0.398 4.800 4.120 0.471 0.000 0.308 643 V C -0.740 175.540 176.094 0.311 0.000 1.099 643 V CA -0.843 61.569 62.300 0.188 0.000 0.920 643 V CB 2.288 34.137 31.823 0.043 0.000 1.014 643 V HN 0.532 nan 8.190 nan 0.000 0.425 644 K N 4.921 125.488 120.400 0.279 0.000 2.292 644 K HA 0.787 5.390 4.320 0.471 0.000 0.257 644 K C -1.810 174.857 176.600 0.112 0.000 0.940 644 K CA -0.538 55.883 56.287 0.223 0.000 0.811 644 K CB 1.618 34.312 32.500 0.324 0.000 1.120 644 K HN 0.614 nan 8.250 nan 0.000 0.428 645 L N 4.360 125.626 121.223 0.072 0.000 2.343 645 L HA 0.370 4.993 4.340 0.471 0.000 0.278 645 L C 0.016 176.913 176.870 0.045 0.000 0.996 645 L CA -0.900 53.969 54.840 0.049 0.000 0.831 645 L CB 1.953 44.033 42.059 0.035 0.000 1.232 645 L HN 0.869 nan 8.230 nan 0.000 0.413 646 T N -0.848 113.731 114.554 0.042 0.000 2.882 646 T HA 0.312 4.945 4.350 0.471 0.000 0.287 646 T C 1.460 176.181 174.700 0.034 0.000 1.014 646 T CA -0.734 61.387 62.100 0.035 0.000 1.049 646 T CB 1.287 70.174 68.868 0.032 0.000 1.001 646 T HN 0.452 nan 8.240 nan 0.000 0.525 647 L N 0.627 121.865 121.223 0.026 0.000 2.034 647 L HA -0.232 4.391 4.340 0.471 0.000 0.217 647 L C 2.962 179.848 176.870 0.026 0.000 1.077 647 L CA 1.905 56.759 54.840 0.022 0.000 0.769 647 L CB -0.529 41.536 42.059 0.010 0.000 0.890 647 L HN 0.820 nan 8.230 nan 0.000 0.435 648 K N -0.397 120.017 120.400 0.025 0.000 2.026 648 K HA -0.197 4.406 4.320 0.471 0.000 0.208 648 K C 1.967 178.591 176.600 0.040 0.000 1.048 648 K CA 1.580 57.883 56.287 0.026 0.000 0.929 648 K CB -0.130 32.382 32.500 0.021 0.000 0.713 648 K HN 0.381 nan 8.250 nan 0.000 0.439 649 E N 0.890 121.114 120.200 0.041 0.000 2.077 649 E HA -0.159 4.473 4.350 0.471 0.000 0.193 649 E C 2.070 178.711 176.600 0.069 0.000 0.989 649 E CA 0.870 57.298 56.400 0.046 0.000 0.800 649 E CB -0.084 29.638 29.700 0.036 0.000 0.746 649 E HN 0.188 nan 8.360 nan 0.000 0.452 650 L N 1.191 122.461 121.223 0.078 0.000 2.012 650 L HA -0.230 4.393 4.340 0.471 0.000 0.210 650 L C 2.469 179.469 176.870 0.216 0.000 1.073 650 L CA 1.275 56.194 54.840 0.131 0.000 0.748 650 L CB -0.344 41.785 42.059 0.116 0.000 0.891 650 L HN 0.202 nan 8.230 nan 0.000 0.431 651 D N -0.842 119.641 120.400 0.138 0.000 2.219 651 D HA -0.160 4.763 4.640 0.471 0.000 0.205 651 D C 1.836 178.250 176.300 0.190 0.000 0.970 651 D CA 1.304 55.388 54.000 0.140 0.000 0.851 651 D CB 0.310 41.126 40.800 0.028 0.000 0.943 651 D HN 0.279 nan 8.370 nan 0.000 0.488 652 T N 0.568 115.199 114.554 0.128 0.000 2.962 652 T HA -0.042 4.591 4.350 0.471 0.000 0.270 652 T C 1.928 176.684 174.700 0.093 0.000 1.088 652 T CA 0.345 62.501 62.100 0.093 0.000 1.127 652 T CB 0.059 68.960 68.868 0.054 0.000 0.883 652 T HN 0.210 nan 8.240 nan 0.000 0.493 653 L N -0.509 120.779 121.223 0.110 0.000 2.478 653 L HA 0.200 4.823 4.340 0.471 0.000 0.223 653 L C 0.510 177.319 176.870 -0.103 0.000 1.140 653 L CA 0.145 54.973 54.840 -0.020 0.000 0.842 653 L CB -0.211 41.791 42.059 -0.093 0.000 0.953 653 L HN 0.185 nan 8.230 nan 0.000 0.452 654 F N 0.000 119.947 119.950 -0.005 0.000 2.286 654 F HA 0.000 4.810 4.527 0.471 0.000 0.279 654 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 654 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 654 F HN 0.000 nan 8.300 nan 0.000 0.574