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 1q5o_1_A DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYXSF HKLPADFRQK IHDYYEHRYQ GKXFDEDSIL DATA SEQUENCE GELNGPLREE IVNFNCRKLV ASXPLFANAD PNFVTAXLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KXYFIQHGVV SVLTKGNKEX KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPXXR RAFETVAIDR LDRIGKKNSI DATA SEQUENCE L 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 443 D HA 0.000 nan 4.640 nan 0.000 0.175 443 D C 0.000 176.278 176.300 -0.037 0.000 2.045 443 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 443 D CB 0.000 nan 40.800 nan 0.000 0.688 444 S N 0.635 116.311 115.700 -0.040 0.000 2.370 444 S HA -0.173 4.296 4.470 -0.001 0.000 0.226 444 S C 2.397 176.932 174.600 -0.108 0.000 1.033 444 S CA 3.231 61.398 58.200 -0.054 0.000 1.011 444 S CB -0.461 62.716 63.200 -0.039 0.000 0.852 444 S HN 1.029 nan 8.310 nan 0.000 0.457 445 S N 0.976 116.567 115.700 -0.182 0.000 2.406 445 S HA 0.060 4.529 4.470 -0.001 0.000 0.228 445 S C 1.948 176.407 174.600 -0.235 0.000 1.020 445 S CA 0.377 58.351 58.200 -0.377 0.000 0.965 445 S CB -0.474 62.260 63.200 -0.778 0.000 0.798 445 S HN 0.527 nan 8.310 nan 0.000 0.488 446 R N 1.005 121.430 120.500 -0.125 0.000 2.092 446 R HA 0.018 4.358 4.340 -0.001 0.000 0.231 446 R C 3.071 179.387 176.300 0.026 0.000 1.119 446 R CA 1.332 57.409 56.100 -0.038 0.000 0.970 446 R CB -0.543 29.740 30.300 -0.028 0.000 0.864 446 R HN 0.626 nan 8.270 nan 0.000 0.440 447 R N 1.145 121.639 120.500 -0.010 0.000 2.075 447 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 447 R C 1.882 178.180 176.300 -0.004 0.000 1.126 447 R CA 1.629 57.730 56.100 0.001 0.000 0.963 447 R CB -1.163 29.128 30.300 -0.015 0.000 0.858 447 R HN 0.367 nan 8.270 nan 0.000 0.435 448 Q N -1.373 118.406 119.800 -0.034 0.000 2.061 448 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 448 Q C 2.103 178.090 176.000 -0.021 0.000 0.984 448 Q CA 2.258 58.032 55.803 -0.049 0.000 0.846 448 Q CB -0.348 28.329 28.738 -0.102 0.000 0.902 448 Q HN 0.780 nan 8.270 nan 0.000 0.421 449 Y N 0.976 121.209 120.300 -0.111 0.000 2.128 449 Y HA -0.299 4.250 4.550 -0.001 0.000 0.284 449 Y C 2.094 177.983 175.900 -0.018 0.000 1.154 449 Y CA 2.188 60.244 58.100 -0.073 0.000 1.149 449 Y CB -0.138 38.285 38.460 -0.061 0.000 0.976 449 Y HN 0.189 nan 8.280 nan 0.000 0.505 450 Q N -0.526 119.287 119.800 0.022 0.000 2.084 450 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 450 Q C 2.462 178.418 176.000 -0.073 0.000 0.978 450 Q CA 1.872 57.659 55.803 -0.028 0.000 0.844 450 Q CB -0.358 28.418 28.738 0.064 0.000 0.898 450 Q HN 0.764 nan 8.270 nan 0.000 0.426 451 E N 1.692 121.855 120.200 -0.062 0.000 2.110 451 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 451 E C 1.804 178.342 176.600 -0.104 0.000 0.988 451 E CA 1.549 57.908 56.400 -0.068 0.000 0.804 451 E CB -0.297 29.373 29.700 -0.049 0.000 0.745 451 E HN 0.077 nan 8.360 nan 0.000 0.458 452 K N -0.717 119.603 120.400 -0.133 0.000 1.984 452 K HA -0.032 4.287 4.320 -0.001 0.000 0.209 452 K C 2.000 178.462 176.600 -0.229 0.000 1.046 452 K CA 1.259 57.456 56.287 -0.150 0.000 0.934 452 K CB -0.855 31.561 32.500 -0.141 0.000 0.717 452 K HN 0.486 nan 8.250 nan 0.000 0.438 453 Y N 1.593 121.586 120.300 -0.511 0.000 2.241 453 Y HA -0.266 4.283 4.550 -0.001 0.000 0.286 453 Y C 1.981 177.676 175.900 -0.341 0.000 1.166 453 Y CA 1.840 59.562 58.100 -0.628 0.000 1.203 453 Y CB -0.120 37.912 38.460 -0.713 0.000 0.977 453 Y HN 0.037 nan 8.280 nan 0.000 0.529 454 K N -0.525 119.693 120.400 -0.304 0.000 2.057 454 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 454 K C 2.434 178.901 176.600 -0.222 0.000 1.050 454 K CA 1.650 57.780 56.287 -0.262 0.000 0.935 454 K CB -0.192 32.231 32.500 -0.129 0.000 0.715 454 K HN 0.466 nan 8.250 nan 0.000 0.439 455 Q N 0.157 119.855 119.800 -0.170 0.000 2.167 455 Q HA -0.056 4.283 4.340 -0.001 0.000 0.202 455 Q C 2.049 178.000 176.000 -0.080 0.000 0.970 455 Q CA 1.744 57.489 55.803 -0.096 0.000 0.855 455 Q CB -0.742 27.955 28.738 -0.067 0.000 0.911 455 Q HN 0.234 nan 8.270 nan 0.000 0.438 456 V N 1.333 121.133 119.914 -0.190 0.000 2.358 456 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 456 V C 2.317 178.344 176.094 -0.113 0.000 1.047 456 V CA 2.104 64.313 62.300 -0.152 0.000 1.035 456 V CB -0.619 31.006 31.823 -0.330 0.000 0.658 456 V HN 0.752 nan 8.190 nan 0.000 0.452 457 E N 0.021 120.016 120.200 -0.342 0.000 2.077 457 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 457 E C 2.297 178.864 176.600 -0.054 0.000 0.989 457 E CA 1.402 57.651 56.400 -0.253 0.000 0.800 457 E CB -0.212 29.252 29.700 -0.392 0.000 0.746 457 E HN 0.681 nan 8.360 nan 0.000 0.452 458 Q N -0.107 119.666 119.800 -0.045 0.000 2.124 458 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 458 Q C 0.889 176.954 176.000 0.108 0.000 0.977 458 Q CA 0.807 56.617 55.803 0.012 0.000 0.850 458 Q CB -0.254 28.470 28.738 -0.024 0.000 0.901 458 Q HN 0.282 nan 8.270 nan 0.000 0.429 462 F N 3.716 123.564 119.950 -0.169 0.000 2.102 462 F HA 0.139 4.665 4.527 -0.001 0.000 0.298 462 F C 2.002 177.575 175.800 -0.379 0.000 1.105 462 F CA 2.279 60.097 58.000 -0.303 0.000 1.239 462 F CB -0.419 38.320 39.000 -0.436 0.000 0.991 462 F HN 0.396 nan 8.300 nan 0.000 0.474 463 H N 0.691 119.562 119.070 -0.332 0.000 2.539 463 H HA 0.133 4.688 4.556 -0.002 0.000 0.267 463 H C 0.338 175.526 175.328 -0.233 0.000 0.982 463 H CA 0.519 56.322 56.048 -0.408 0.000 1.146 463 H CB -0.252 29.261 29.762 -0.416 0.000 1.382 463 H HN 0.230 nan 8.280 nan 0.000 0.577 464 K N 0.796 121.156 120.400 -0.067 0.000 3.257 464 K HA -0.163 4.156 4.320 -0.001 0.000 0.270 464 K C -0.455 176.149 176.600 0.007 0.000 0.984 464 K CA -0.011 56.260 56.287 -0.027 0.000 0.739 464 K CB -1.689 30.773 32.500 -0.063 0.000 1.351 464 K HN 0.268 nan 8.250 nan 0.000 0.463 465 L N 0.612 121.868 121.223 0.056 0.000 2.426 465 L HA 0.200 4.539 4.340 -0.001 0.000 0.271 465 L C -1.526 175.412 176.870 0.114 0.000 1.169 465 L CA -2.025 52.857 54.840 0.069 0.000 0.836 465 L CB -0.065 42.099 42.059 0.176 0.000 1.112 465 L HN -0.055 nan 8.230 nan 0.000 0.465 466 P HA -0.035 nan 4.420 nan 0.000 0.267 466 P C 0.244 177.647 177.300 0.171 0.000 1.200 466 P CA 0.095 63.266 63.100 0.118 0.000 0.772 466 P CB 0.765 32.527 31.700 0.103 0.000 0.855 467 A N 2.982 125.874 122.820 0.120 0.000 1.884 467 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 467 A C 1.798 179.461 177.584 0.131 0.000 1.197 467 A CA 2.209 54.313 52.037 0.112 0.000 0.637 467 A CB -1.416 17.629 19.000 0.076 0.000 0.827 467 A HN 0.537 nan 8.150 nan 0.000 0.450 468 D N -1.513 118.964 120.400 0.129 0.000 2.182 468 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 468 D C 1.568 177.962 176.300 0.156 0.000 0.986 468 D CA 1.257 55.332 54.000 0.125 0.000 0.847 468 D CB -0.365 40.503 40.800 0.113 0.000 0.942 468 D HN 0.516 nan 8.370 nan 0.000 0.467 469 F N 1.611 121.612 119.950 0.085 0.000 2.163 469 F HA -0.024 4.502 4.527 -0.001 0.000 0.297 469 F C 2.305 178.191 175.800 0.143 0.000 1.094 469 F CA 1.005 59.066 58.000 0.102 0.000 1.290 469 F CB 0.079 39.131 39.000 0.087 0.000 1.017 469 F HN -0.228 nan 8.300 nan 0.000 0.483 470 R N -0.287 120.345 120.500 0.220 0.000 2.105 470 R HA -0.223 4.116 4.340 -0.001 0.000 0.239 470 R C 2.168 178.555 176.300 0.144 0.000 1.135 470 R CA 1.592 57.800 56.100 0.180 0.000 0.967 470 R CB -0.579 29.832 30.300 0.185 0.000 0.861 470 R HN 0.309 nan 8.270 nan 0.000 0.442 471 Q N 1.435 121.304 119.800 0.115 0.000 2.119 471 Q HA -0.160 4.179 4.340 -0.001 0.000 0.201 471 Q C 1.865 177.954 176.000 0.148 0.000 0.972 471 Q CA 1.731 57.611 55.803 0.129 0.000 0.847 471 Q CB -0.020 28.771 28.738 0.088 0.000 0.903 471 Q HN 0.160 nan 8.270 nan 0.000 0.433 472 K N -0.476 119.937 120.400 0.021 0.000 2.057 472 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 472 K C 1.806 178.427 176.600 0.035 0.000 1.049 472 K CA 1.244 57.519 56.287 -0.020 0.000 0.931 472 K CB -0.116 32.262 32.500 -0.203 0.000 0.714 472 K HN 0.232 nan 8.250 nan 0.000 0.440 473 I N 1.116 121.652 120.570 -0.057 0.000 2.226 473 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 473 I C 2.360 178.770 176.117 0.487 0.000 1.100 473 I CA 1.661 63.077 61.300 0.193 0.000 1.374 473 I CB -1.316 36.789 38.000 0.175 0.000 1.057 473 I HN 0.397 nan 8.210 nan 0.000 0.413 474 H N 1.592 120.858 119.070 0.325 0.000 2.290 474 H HA -0.194 4.361 4.556 -0.002 0.000 0.298 474 H C 1.783 177.247 175.328 0.227 0.000 1.087 474 H CA 2.326 58.535 56.048 0.269 0.000 1.291 474 H CB 0.049 29.939 29.762 0.214 0.000 1.369 474 H HN 0.248 nan 8.280 nan 0.000 0.492 475 D N -0.558 120.054 120.400 0.353 0.000 2.178 475 D HA -0.189 4.451 4.640 -0.001 0.000 0.201 475 D C 1.904 178.437 176.300 0.388 0.000 0.980 475 D CA 1.171 55.385 54.000 0.356 0.000 0.842 475 D CB -0.635 40.409 40.800 0.406 0.000 0.948 475 D HN 0.500 nan 8.370 nan 0.000 0.472 476 Y N 0.607 121.051 120.300 0.241 0.000 2.114 476 Y HA -0.289 4.260 4.550 -0.001 0.000 0.284 476 Y C 2.140 178.112 175.900 0.120 0.000 1.143 476 Y CA 1.492 59.687 58.100 0.159 0.000 1.135 476 Y CB -0.745 37.736 38.460 0.035 0.000 0.980 476 Y HN -0.084 nan 8.280 nan 0.000 0.499 477 Y N 0.627 120.937 120.300 0.017 0.000 2.207 477 Y HA -0.231 4.318 4.550 -0.002 0.000 0.287 477 Y C 2.635 178.554 175.900 0.032 0.000 1.156 477 Y CA 2.023 60.159 58.100 0.059 0.000 1.182 477 Y CB -0.382 38.143 38.460 0.109 0.000 0.979 477 Y HN 0.256 nan 8.280 nan 0.000 0.521 478 E N -1.079 119.140 120.200 0.033 0.000 2.051 478 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 478 E C 2.023 178.496 176.600 -0.210 0.000 0.991 478 E CA 1.285 57.612 56.400 -0.122 0.000 0.799 478 E CB -0.086 29.481 29.700 -0.222 0.000 0.748 478 E HN 0.540 nan 8.360 nan 0.000 0.449 479 H N -0.956 118.006 119.070 -0.179 0.000 2.395 479 H HA -0.023 4.533 4.556 -0.001 0.000 0.299 479 H C 2.268 177.453 175.328 -0.238 0.000 1.070 479 H CA 1.350 57.280 56.048 -0.197 0.000 1.356 479 H CB 0.210 29.882 29.762 -0.149 0.000 1.401 479 H HN -0.032 nan 8.280 nan 0.000 0.524 480 R N 0.587 120.865 120.500 -0.370 0.000 2.075 480 R HA -0.098 4.242 4.340 -0.001 0.000 0.226 480 R C 1.116 177.050 176.300 -0.610 0.000 1.114 480 R CA 1.443 57.153 56.100 -0.650 0.000 0.972 480 R CB -0.349 29.092 30.300 -1.433 0.000 0.869 480 R HN 0.233 nan 8.270 nan 0.000 0.437 481 Y N 0.247 120.507 120.300 -0.067 0.000 2.442 481 Y HA 0.324 4.873 4.550 -0.002 0.000 0.250 481 Y C -0.069 175.753 175.900 -0.129 0.000 1.113 481 Y CA -0.212 57.898 58.100 0.017 0.000 1.273 481 Y CB 0.112 38.701 38.460 0.215 0.000 1.138 481 Y HN 0.037 nan 8.280 nan 0.000 0.522 482 Q N 0.545 120.275 119.800 -0.116 0.000 2.431 482 Q HA -0.255 4.084 4.340 -0.001 0.000 0.344 482 Q C 1.274 177.040 176.000 -0.390 0.000 1.384 482 Q CA 0.731 56.393 55.803 -0.236 0.000 0.984 482 Q CB -1.874 26.773 28.738 -0.152 0.000 1.204 482 Q HN 0.790 nan 8.270 nan 0.000 0.392 483 G N -0.572 107.692 108.800 -0.892 0.000 2.166 483 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 483 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 483 G C 0.093 174.563 174.900 -0.717 0.000 0.986 483 G CA 1.103 45.535 45.100 -1.113 0.000 0.683 483 G HN 0.412 nan 8.290 nan 0.000 0.527 487 D N 1.551 122.091 120.400 0.234 0.000 2.540 487 D HA 0.228 4.867 4.640 -0.001 0.000 0.251 487 D C 0.771 177.163 176.300 0.153 0.000 1.159 487 D CA 0.159 54.249 54.000 0.150 0.000 0.974 487 D CB 0.405 41.261 40.800 0.094 0.000 0.996 487 D HN 0.642 nan 8.370 nan 0.000 0.512 488 E N 0.752 121.052 120.200 0.166 0.000 2.070 488 E HA -0.206 4.144 4.350 -0.001 0.000 0.197 488 E C 0.969 177.620 176.600 0.084 0.000 1.004 488 E CA 1.137 57.606 56.400 0.115 0.000 0.805 488 E CB 0.300 30.067 29.700 0.111 0.000 0.744 488 E HN 0.451 nan 8.360 nan 0.000 0.451 489 D N -0.021 120.430 120.400 0.086 0.000 2.133 489 D HA -0.190 4.449 4.640 -0.001 0.000 0.192 489 D C 2.030 178.363 176.300 0.054 0.000 1.001 489 D CA 1.385 55.424 54.000 0.066 0.000 0.844 489 D CB -0.522 40.317 40.800 0.065 0.000 0.944 489 D HN 0.034 nan 8.370 nan 0.000 0.447 490 S N -0.349 115.387 115.700 0.059 0.000 2.356 490 S HA -0.102 4.367 4.470 -0.001 0.000 0.223 490 S C 2.185 176.812 174.600 0.046 0.000 1.032 490 S CA 0.689 58.918 58.200 0.050 0.000 1.005 490 S CB -0.264 62.968 63.200 0.052 0.000 0.867 490 S HN 0.183 nan 8.310 nan 0.000 0.449 491 I N 1.404 122.008 120.570 0.057 0.000 2.090 491 I HA -0.188 3.981 4.170 -0.001 0.000 0.236 491 I C 2.332 178.464 176.117 0.026 0.000 1.064 491 I CA 1.375 62.703 61.300 0.046 0.000 1.324 491 I CB -0.546 37.489 38.000 0.058 0.000 1.044 491 I HN 0.297 nan 8.210 nan 0.000 0.399 492 L N 0.659 121.897 121.223 0.024 0.000 2.127 492 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 492 L C 2.582 179.460 176.870 0.013 0.000 1.089 492 L CA 1.466 56.314 54.840 0.012 0.000 0.757 492 L CB -1.210 40.858 42.059 0.015 0.000 0.899 492 L HN 0.390 nan 8.230 nan 0.000 0.434 493 G N -0.518 108.294 108.800 0.021 0.000 2.509 493 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 493 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 493 G C 1.381 176.290 174.900 0.014 0.000 1.124 493 G CA 0.278 45.389 45.100 0.019 0.000 0.776 493 G HN 0.457 nan 8.290 nan 0.000 0.547 494 E N -0.474 119.734 120.200 0.014 0.000 2.385 494 E HA 0.161 4.510 4.350 -0.001 0.000 0.194 494 E C 1.276 177.878 176.600 0.004 0.000 1.013 494 E CA -0.300 56.106 56.400 0.010 0.000 0.866 494 E CB 0.163 29.870 29.700 0.013 0.000 0.832 494 E HN 0.392 nan 8.360 nan 0.000 0.500 495 L N 0.754 121.977 121.223 0.001 0.000 2.928 495 L HA 0.224 4.563 4.340 -0.001 0.000 0.162 495 L C 0.856 177.722 176.870 -0.006 0.000 1.540 495 L CA -0.472 54.364 54.840 -0.006 0.000 1.836 495 L CB -0.063 41.989 42.059 -0.012 0.000 2.626 495 L HN 0.107 nan 8.230 nan 0.000 0.549 496 N N -2.104 116.590 118.700 -0.010 0.000 3.157 496 N HA 0.220 4.959 4.740 -0.001 0.000 0.291 496 N C 0.509 176.012 175.510 -0.012 0.000 1.515 496 N CA -0.237 52.808 53.050 -0.009 0.000 0.807 496 N CB 1.620 40.101 38.487 -0.009 0.000 1.672 496 N HN 0.420 nan 8.380 nan 0.000 0.592 497 G N 0.415 109.209 108.800 -0.011 0.000 2.545 497 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 497 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 497 G C -0.902 173.987 174.900 -0.020 0.000 1.218 497 G CA 1.324 46.416 45.100 -0.014 0.000 0.787 497 G HN 0.491 nan 8.290 nan 0.000 0.571 498 P HA -0.085 nan 4.420 nan 0.000 0.215 498 P C 2.156 179.440 177.300 -0.028 0.000 1.157 498 P CA 0.886 63.972 63.100 -0.023 0.000 0.874 498 P CB -0.161 31.527 31.700 -0.019 0.000 0.790 499 L N -1.080 120.127 121.223 -0.027 0.000 1.970 499 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 499 L C 2.688 179.537 176.870 -0.035 0.000 1.071 499 L CA 1.773 56.593 54.840 -0.034 0.000 0.751 499 L CB -0.776 41.265 42.059 -0.031 0.000 0.889 499 L HN -0.119 nan 8.230 nan 0.000 0.432 500 R N -0.024 120.459 120.500 -0.029 0.000 2.117 500 R HA -0.196 4.143 4.340 -0.001 0.000 0.243 500 R C 2.182 178.460 176.300 -0.038 0.000 1.143 500 R CA 1.687 57.770 56.100 -0.030 0.000 0.968 500 R CB -0.316 29.971 30.300 -0.022 0.000 0.863 500 R HN 0.526 nan 8.270 nan 0.000 0.444 501 E N 0.081 120.256 120.200 -0.041 0.000 2.107 501 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 501 E C 1.895 178.466 176.600 -0.048 0.000 0.982 501 E CA 0.818 57.185 56.400 -0.054 0.000 0.809 501 E CB 0.008 29.677 29.700 -0.052 0.000 0.756 501 E HN 0.400 nan 8.360 nan 0.000 0.459 502 E N 1.071 121.250 120.200 -0.035 0.000 2.072 502 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 502 E C 2.073 178.673 176.600 0.001 0.000 0.985 502 E CA 0.710 57.098 56.400 -0.021 0.000 0.801 502 E CB 0.029 29.710 29.700 -0.032 0.000 0.750 502 E HN 0.194 nan 8.360 nan 0.000 0.452 503 I N 0.250 120.809 120.570 -0.017 0.000 2.113 503 I HA -0.262 3.907 4.170 -0.001 0.000 0.238 503 I C 2.524 178.661 176.117 0.033 0.000 1.070 503 I CA 0.918 62.219 61.300 0.002 0.000 1.332 503 I CB -0.327 37.655 38.000 -0.029 0.000 1.044 503 I HN 0.123 nan 8.210 nan 0.000 0.402 504 V N 1.280 121.180 119.914 -0.023 0.000 2.392 504 V HA -0.284 3.835 4.120 -0.001 0.000 0.249 504 V C 2.202 178.242 176.094 -0.089 0.000 1.059 504 V CA 2.076 64.336 62.300 -0.066 0.000 1.051 504 V CB -0.649 31.107 31.823 -0.111 0.000 0.658 504 V HN 0.445 nan 8.190 nan 0.000 0.455 505 N N -0.707 117.953 118.700 -0.067 0.000 2.166 505 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 505 N C 1.741 177.233 175.510 -0.029 0.000 1.019 505 N CA 1.894 54.895 53.050 -0.081 0.000 0.856 505 N CB -0.307 38.144 38.487 -0.060 0.000 0.993 505 N HN 0.616 nan 8.380 nan 0.000 0.426 506 F N 2.694 122.587 119.950 -0.095 0.000 2.084 506 F HA -0.061 4.465 4.527 -0.002 0.000 0.296 506 F C 2.022 177.778 175.800 -0.074 0.000 1.111 506 F CA 1.247 59.202 58.000 -0.075 0.000 1.224 506 F CB -0.437 38.522 39.000 -0.069 0.000 0.991 506 F HN -0.025 nan 8.300 nan 0.000 0.471 507 N N -0.243 118.468 118.700 0.019 0.000 2.205 507 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 507 N C 1.379 176.813 175.510 -0.127 0.000 1.015 507 N CA 1.551 54.560 53.050 -0.068 0.000 0.862 507 N CB -0.916 37.577 38.487 0.011 0.000 0.986 507 N HN 0.300 nan 8.380 nan 0.000 0.429 508 C N 0.580 119.787 119.300 -0.154 0.000 2.688 508 C HA 0.320 4.780 4.460 -0.001 0.000 0.297 508 C C 2.071 176.976 174.990 -0.142 0.000 1.308 508 C CA -0.918 58.002 59.018 -0.163 0.000 1.726 508 C CB -1.018 26.542 27.740 -0.300 0.000 1.982 508 C HN 0.341 nan 8.230 nan 0.000 0.604 509 R N 1.967 122.357 120.500 -0.183 0.000 2.094 509 R HA -0.185 4.154 4.340 -0.001 0.000 0.239 509 R C 2.586 178.834 176.300 -0.086 0.000 1.137 509 R CA 2.413 58.418 56.100 -0.158 0.000 0.943 509 R CB -0.283 29.870 30.300 -0.245 0.000 0.850 509 R HN 0.579 nan 8.270 nan 0.000 0.433 510 K N 1.443 121.797 120.400 -0.077 0.000 2.009 510 K HA -0.135 4.184 4.320 -0.001 0.000 0.210 510 K C 2.002 178.629 176.600 0.045 0.000 1.049 510 K CA 1.706 57.984 56.287 -0.014 0.000 0.929 510 K CB -1.296 31.199 32.500 -0.007 0.000 0.714 510 K HN 0.228 nan 8.250 nan 0.000 0.440 511 L N 0.782 122.050 121.223 0.076 0.000 1.990 511 L HA -0.219 4.121 4.340 -0.001 0.000 0.213 511 L C 2.576 179.528 176.870 0.137 0.000 1.072 511 L CA 2.001 56.928 54.840 0.145 0.000 0.755 511 L CB -0.443 41.717 42.059 0.168 0.000 0.889 511 L HN 0.315 nan 8.230 nan 0.000 0.432 512 V N 0.095 120.053 119.914 0.074 0.000 2.392 512 V HA -0.291 3.828 4.120 -0.001 0.000 0.249 512 V C 2.673 178.829 176.094 0.103 0.000 1.059 512 V CA 1.735 64.095 62.300 0.101 0.000 1.051 512 V CB -1.006 30.807 31.823 -0.016 0.000 0.658 512 V HN 0.590 nan 8.190 nan 0.000 0.455 513 A N 0.131 122.986 122.820 0.059 0.000 2.119 513 A HA 0.048 4.367 4.320 -0.001 0.000 0.216 513 A C 1.614 179.237 177.584 0.066 0.000 1.152 513 A CA 1.015 53.081 52.037 0.049 0.000 0.708 513 A CB -0.263 18.749 19.000 0.019 0.000 0.805 513 A HN 0.658 nan 8.150 nan 0.000 0.460 517 L N -0.428 120.785 121.223 -0.017 0.000 1.997 517 L HA -0.129 4.210 4.340 -0.001 0.000 0.216 517 L C 1.917 178.788 176.870 0.001 0.000 1.074 517 L CA 2.137 56.905 54.840 -0.119 0.000 0.763 517 L CB -0.671 41.199 42.059 -0.316 0.000 0.890 517 L HN -0.004 nan 8.230 nan 0.000 0.434 518 F N -0.691 119.319 119.950 0.100 0.000 2.317 518 F HA 0.228 4.754 4.527 -0.002 0.000 0.293 518 F C 2.488 178.308 175.800 0.033 0.000 1.085 518 F CA 0.431 58.471 58.000 0.067 0.000 1.390 518 F CB -1.607 37.374 39.000 -0.032 0.000 1.077 518 F HN 0.128 nan 8.300 nan 0.000 0.517 519 A N 0.328 123.274 122.820 0.210 0.000 2.139 519 A HA -0.231 4.088 4.320 -0.001 0.000 0.221 519 A C 1.660 179.292 177.584 0.082 0.000 1.159 519 A CA 2.179 54.285 52.037 0.115 0.000 0.662 519 A CB -1.044 18.006 19.000 0.083 0.000 0.796 519 A HN 0.606 nan 8.150 nan 0.000 0.463 520 N N -1.250 117.501 118.700 0.086 0.000 2.332 520 N HA 0.329 5.068 4.740 -0.001 0.000 0.190 520 N C 0.726 176.266 175.510 0.050 0.000 1.117 520 N CA 0.195 53.275 53.050 0.050 0.000 0.883 520 N CB 0.186 38.689 38.487 0.026 0.000 1.089 520 N HN 0.402 nan 8.380 nan 0.000 0.480 521 A N 1.242 124.122 122.820 0.099 0.000 2.366 521 A HA 0.050 4.369 4.320 -0.001 0.000 0.250 521 A C 0.041 177.669 177.584 0.073 0.000 1.099 521 A CA -0.101 51.992 52.037 0.092 0.000 0.794 521 A CB 0.121 19.290 19.000 0.282 0.000 1.056 521 A HN 0.133 nan 8.150 nan 0.000 0.499 522 D N 0.014 120.429 120.400 0.024 0.000 2.458 522 D HA 0.139 4.778 4.640 -0.001 0.000 0.243 522 D C -1.624 174.683 176.300 0.013 0.000 1.146 522 D CA -1.421 52.586 54.000 0.012 0.000 0.877 522 D CB 0.844 41.639 40.800 -0.009 0.000 1.176 522 D HN 0.071 nan 8.370 nan 0.000 0.461 523 P HA -0.108 nan 4.420 nan 0.000 0.218 523 P C 0.596 177.845 177.300 -0.085 0.000 1.148 523 P CA 1.293 64.363 63.100 -0.050 0.000 0.822 523 P CB 0.117 31.799 31.700 -0.030 0.000 0.784 524 N N -1.891 116.793 118.700 -0.028 0.000 2.309 524 N HA -0.135 4.604 4.740 -0.001 0.000 0.182 524 N C 1.484 176.948 175.510 -0.077 0.000 1.018 524 N CA 0.272 53.327 53.050 0.009 0.000 0.876 524 N CB -0.441 38.135 38.487 0.147 0.000 0.972 524 N HN 0.102 nan 8.380 nan 0.000 0.434 525 F N 2.034 121.701 119.950 -0.472 0.000 2.098 525 F HA -0.086 4.440 4.527 -0.002 0.000 0.294 525 F C 2.036 177.552 175.800 -0.473 0.000 1.107 525 F CA 0.882 58.384 58.000 -0.830 0.000 1.234 525 F CB -0.697 37.731 39.000 -0.953 0.000 1.002 525 F HN -0.267 nan 8.300 nan 0.000 0.472 526 V N 0.551 120.050 119.914 -0.692 0.000 2.252 526 V HA -0.384 3.735 4.120 -0.001 0.000 0.249 526 V C 2.403 178.036 176.094 -0.769 0.000 1.056 526 V CA 2.609 64.309 62.300 -1.001 0.000 1.022 526 V CB -1.495 29.959 31.823 -0.614 0.000 0.641 526 V HN 0.486 nan 8.190 nan 0.000 0.445 527 T N 0.055 114.343 114.554 -0.444 0.000 2.684 527 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 527 T C 1.136 175.664 174.700 -0.287 0.000 1.036 527 T CA 1.156 63.073 62.100 -0.306 0.000 1.148 527 T CB -0.386 68.380 68.868 -0.169 0.000 0.863 527 T HN 0.663 nan 8.240 nan 0.000 0.436 531 T N -0.013 114.411 114.554 -0.216 0.000 2.897 531 T HA -0.163 4.186 4.350 -0.001 0.000 0.271 531 T C 1.377 176.035 174.700 -0.070 0.000 1.084 531 T CA 1.743 63.770 62.100 -0.120 0.000 1.123 531 T CB -0.045 68.765 68.868 -0.098 0.000 0.865 531 T HN 0.109 nan 8.240 nan 0.000 0.496 532 K N 0.016 120.371 120.400 -0.075 0.000 2.358 532 K HA 0.315 4.634 4.320 -0.001 0.000 0.200 532 K C 0.048 176.664 176.600 0.027 0.000 1.030 532 K CA -0.079 56.201 56.287 -0.011 0.000 1.097 532 K CB 0.404 32.907 32.500 0.004 0.000 0.862 532 K HN 0.275 nan 8.250 nan 0.000 0.534 533 L N 1.617 122.842 121.223 0.004 0.000 2.397 533 L HA 0.211 4.550 4.340 -0.001 0.000 0.271 533 L C 0.086 177.094 176.870 0.230 0.000 1.148 533 L CA -0.252 54.655 54.840 0.111 0.000 0.825 533 L CB 0.685 42.749 42.059 0.008 0.000 1.117 533 L HN 0.008 nan 8.230 nan 0.000 0.456 534 K N 3.049 123.625 120.400 0.294 0.000 2.358 534 K HA 0.306 4.625 4.320 -0.001 0.000 0.260 534 K C -1.001 175.797 176.600 0.329 0.000 0.956 534 K CA -0.657 55.795 56.287 0.276 0.000 0.834 534 K CB 1.187 33.785 32.500 0.163 0.000 1.102 534 K HN 0.295 nan 8.250 nan 0.000 0.431 535 F N 3.852 123.887 119.950 0.142 0.000 2.495 535 F HA 0.210 4.736 4.527 -0.001 0.000 0.365 535 F C -0.467 175.286 175.800 -0.077 0.000 1.090 535 F CA 0.487 58.402 58.000 -0.142 0.000 1.235 535 F CB 0.638 39.519 39.000 -0.198 0.000 1.119 535 F HN 0.608 nan 8.300 nan 0.000 0.562 536 E N 3.535 123.214 120.200 -0.869 0.000 2.408 536 E HA 0.583 4.932 4.350 -0.001 0.000 0.275 536 E C -1.631 174.461 176.600 -0.847 0.000 0.935 536 E CA -1.140 54.860 56.400 -0.668 0.000 0.775 536 E CB 2.701 32.248 29.700 -0.255 0.000 1.277 536 E HN 0.339 nan 8.360 nan 0.000 0.455 537 V N 2.224 121.747 119.914 -0.653 0.000 2.588 537 V HA 0.493 4.612 4.120 -0.001 0.000 0.304 537 V C -1.305 174.559 176.094 -0.383 0.000 1.042 537 V CA -0.653 61.418 62.300 -0.381 0.000 0.877 537 V CB 1.006 32.670 31.823 -0.266 0.000 0.996 537 V HN 0.499 nan 8.190 nan 0.000 0.425 538 F N 2.064 121.969 119.950 -0.076 0.000 2.538 538 F HA 0.626 5.152 4.527 -0.002 0.000 0.325 538 F C 0.403 176.043 175.800 -0.266 0.000 1.066 538 F CA -0.661 57.267 58.000 -0.120 0.000 0.946 538 F CB 1.879 40.793 39.000 -0.144 0.000 1.199 538 F HN 0.370 nan 8.300 nan 0.000 0.473 539 Q N 2.009 121.696 119.800 -0.189 0.000 2.215 539 Q HA 0.392 4.732 4.340 -0.001 0.000 0.256 539 Q C -2.531 173.214 176.000 -0.425 0.000 0.972 539 Q CA -2.209 53.230 55.803 -0.607 0.000 0.889 539 Q CB 1.177 29.611 28.738 -0.506 0.000 1.281 539 Q HN 0.215 nan 8.270 nan 0.000 0.456 540 P HA -0.124 nan 4.420 nan 0.000 0.258 540 P C 0.374 177.540 177.300 -0.224 0.000 1.172 540 P CA 1.603 64.530 63.100 -0.289 0.000 0.762 540 P CB 0.129 31.698 31.700 -0.219 0.000 0.764 541 G N 2.310 110.969 108.800 -0.235 0.000 2.195 541 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.246 541 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.246 541 G C -0.026 174.679 174.900 -0.324 0.000 0.984 541 G CA -0.392 44.549 45.100 -0.265 0.000 0.633 541 G HN 0.477 nan 8.290 nan 0.000 0.525 542 D N 0.048 120.304 120.400 -0.240 0.000 2.424 542 D HA 0.354 4.993 4.640 -0.001 0.000 0.244 542 D C -0.052 176.088 176.300 -0.267 0.000 1.134 542 D CA 0.225 54.132 54.000 -0.155 0.000 0.881 542 D CB 0.350 41.153 40.800 0.004 0.000 1.191 542 D HN 0.192 nan 8.370 nan 0.000 0.445 543 Y N 2.072 122.330 120.300 -0.070 0.000 2.595 543 Y HA 0.149 4.698 4.550 -0.001 0.000 0.347 543 Y C 1.461 177.280 175.900 -0.135 0.000 1.025 543 Y CA -0.316 57.718 58.100 -0.109 0.000 1.295 543 Y CB 0.101 38.521 38.460 -0.067 0.000 1.147 543 Y HN 0.331 nan 8.280 nan 0.000 0.515 544 I N 2.303 122.769 120.570 -0.173 0.000 2.353 544 I HA -0.133 4.036 4.170 -0.001 0.000 0.248 544 I C 0.424 176.451 176.117 -0.149 0.000 1.119 544 I CA 1.242 62.320 61.300 -0.370 0.000 1.417 544 I CB 0.103 37.624 38.000 -0.798 0.000 1.078 544 I HN 0.336 nan 8.210 nan 0.000 0.421 545 I N 0.175 120.700 120.570 -0.075 0.000 2.619 545 I HA 0.345 4.515 4.170 -0.001 0.000 0.292 545 I C -0.475 175.651 176.117 0.015 0.000 1.100 545 I CA -0.600 60.705 61.300 0.009 0.000 1.043 545 I CB 2.375 40.396 38.000 0.035 0.000 1.239 545 I HN -0.043 nan 8.210 nan 0.000 0.420 546 R N 3.726 124.224 120.500 -0.002 0.000 2.494 546 R HA 0.341 4.681 4.340 -0.001 0.000 0.305 546 R C -0.516 175.757 176.300 -0.045 0.000 0.959 546 R CA -0.781 55.287 56.100 -0.054 0.000 0.864 546 R CB 2.267 32.505 30.300 -0.104 0.000 1.159 546 R HN 0.562 nan 8.270 nan 0.000 0.446 547 E N 0.715 120.883 120.200 -0.054 0.000 2.415 547 E HA 0.064 4.413 4.350 -0.001 0.000 0.262 547 E C 0.657 177.232 176.600 -0.041 0.000 1.038 547 E CA 1.201 57.577 56.400 -0.041 0.000 0.921 547 E CB 0.478 30.154 29.700 -0.041 0.000 0.950 547 E HN 0.773 nan 8.360 nan 0.000 0.438 548 G N 2.682 111.465 108.800 -0.029 0.000 2.205 548 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.261 548 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.261 548 G C 0.362 175.249 174.900 -0.023 0.000 0.980 548 G CA 0.687 45.771 45.100 -0.026 0.000 0.632 548 G HN 0.802 nan 8.290 nan 0.000 0.533 549 T N -2.671 111.870 114.554 -0.021 0.000 2.912 549 T HA 0.811 5.160 4.350 -0.001 0.000 0.280 549 T C 0.780 175.474 174.700 -0.009 0.000 0.989 549 T CA 0.084 62.175 62.100 -0.015 0.000 0.995 549 T CB 1.706 70.566 68.868 -0.013 0.000 1.077 549 T HN 1.782 nan 8.240 nan 0.000 0.531 550 I N 0.610 121.176 120.570 -0.006 0.000 2.441 550 I HA 0.771 4.940 4.170 -0.001 0.000 0.287 550 I C 0.952 177.066 176.117 -0.005 0.000 1.049 550 I CA -0.882 60.413 61.300 -0.007 0.000 1.381 550 I CB -0.194 37.803 38.000 -0.005 0.000 1.409 550 I HN 1.115 nan 8.210 nan 0.000 0.523 551 G N 2.910 111.700 108.800 -0.017 0.000 2.377 551 G HA2 0.620 4.579 3.960 -0.001 0.000 0.299 551 G HA3 0.620 4.579 3.960 -0.001 0.000 0.299 551 G C 0.494 175.368 174.900 -0.042 0.000 1.150 551 G CA 0.408 45.495 45.100 -0.022 0.000 0.847 551 G HN 1.549 nan 8.290 nan 0.000 0.501 552 K N -0.836 119.542 120.400 -0.037 0.000 2.402 552 K HA 0.718 5.037 4.320 -0.001 0.000 0.204 552 K C 0.833 177.376 176.600 -0.096 0.000 1.056 552 K CA 1.330 57.589 56.287 -0.047 0.000 1.069 552 K CB -0.189 32.304 32.500 -0.011 0.000 0.888 552 K HN 1.238 nan 8.250 nan 0.000 0.546 556 F N 2.917 122.927 119.950 0.100 0.000 2.458 556 F HA 0.635 5.162 4.527 -0.001 0.000 0.336 556 F C -0.017 175.925 175.800 0.236 0.000 1.114 556 F CA -0.770 57.356 58.000 0.211 0.000 0.987 556 F CB 1.270 40.450 39.000 0.300 0.000 1.130 556 F HN 0.200 nan 8.300 nan 0.000 0.458 557 I N 3.481 124.259 120.570 0.348 0.000 2.337 557 I HA 0.118 4.287 4.170 -0.001 0.000 0.291 557 I C 0.995 177.310 176.117 0.330 0.000 1.046 557 I CA 0.141 61.624 61.300 0.304 0.000 1.324 557 I CB 1.371 39.518 38.000 0.244 0.000 1.409 557 I HN 0.778 nan 8.210 nan 0.000 0.494 558 Q N 4.328 124.336 119.800 0.346 0.000 2.200 558 Q HA 0.007 4.346 4.340 -0.001 0.000 0.197 558 Q C -0.265 175.937 176.000 0.337 0.000 0.953 558 Q CA 0.936 56.954 55.803 0.357 0.000 0.851 558 Q CB 0.632 29.617 28.738 0.412 0.000 0.938 558 Q HN 0.686 nan 8.270 nan 0.000 0.488 559 H N -1.753 117.427 119.070 0.183 0.000 3.099 559 H HA 0.504 5.059 4.556 -0.001 0.000 0.342 559 H C -0.919 174.488 175.328 0.132 0.000 1.054 559 H CA 0.559 56.692 56.048 0.141 0.000 1.328 559 H CB 1.605 31.446 29.762 0.131 0.000 1.876 559 H HN 0.399 nan 8.280 nan 0.000 0.495 560 G N 1.326 109.894 108.800 -0.386 0.000 2.347 560 G HA2 0.314 4.273 3.960 -0.001 0.000 0.477 560 G HA3 0.314 4.273 3.960 -0.001 0.000 0.477 560 G C -2.115 172.703 174.900 -0.137 0.000 1.349 560 G CA -0.344 44.605 45.100 -0.251 0.000 1.000 560 G HN 0.678 nan 8.290 nan 0.000 0.605 561 V N 0.137 119.982 119.914 -0.115 0.000 2.656 561 V HA 0.829 4.948 4.120 -0.001 0.000 0.307 561 V C 0.591 176.607 176.094 -0.130 0.000 1.051 561 V CA -0.154 62.086 62.300 -0.100 0.000 0.893 561 V CB 1.318 33.085 31.823 -0.094 0.000 0.999 561 V HN 1.842 nan 8.190 nan 0.000 0.426 562 V N 1.343 121.158 119.914 -0.165 0.000 3.113 562 V HA 0.882 5.002 4.120 -0.001 0.000 0.316 562 V C -0.295 175.640 176.094 -0.265 0.000 1.125 562 V CA -0.539 61.600 62.300 -0.269 0.000 1.026 562 V CB 2.366 33.919 31.823 -0.449 0.000 1.080 562 V HN 0.727 nan 8.190 nan 0.000 0.444 563 S N 0.946 116.469 115.700 -0.294 0.000 2.519 563 S HA 0.665 5.134 4.470 -0.001 0.000 0.309 563 S C -0.598 173.844 174.600 -0.262 0.000 1.100 563 S CA -0.469 57.591 58.200 -0.234 0.000 1.059 563 S CB 1.574 64.666 63.200 -0.179 0.000 1.008 563 S HN 0.777 nan 8.310 nan 0.000 0.478 564 V N 5.404 125.185 119.914 -0.222 0.000 2.385 564 V HA 0.396 4.515 4.120 -0.001 0.000 0.269 564 V C -0.524 175.497 176.094 -0.123 0.000 1.043 564 V CA -0.259 61.923 62.300 -0.196 0.000 0.906 564 V CB 0.349 32.075 31.823 -0.163 0.000 0.995 564 V HN 0.665 nan 8.190 nan 0.000 0.467 565 L N 5.409 126.573 121.223 -0.097 0.000 2.356 565 L HA 0.617 4.956 4.340 -0.001 0.000 0.277 565 L C 0.489 177.335 176.870 -0.040 0.000 0.996 565 L CA -0.356 54.450 54.840 -0.056 0.000 0.822 565 L CB 2.250 44.292 42.059 -0.029 0.000 1.256 565 L HN 0.728 nan 8.230 nan 0.000 0.413 566 T N -1.790 112.743 114.554 -0.035 0.000 2.881 566 T HA 0.468 4.817 4.350 -0.001 0.000 0.278 566 T C 1.106 175.791 174.700 -0.025 0.000 0.982 566 T CA -0.044 62.039 62.100 -0.029 0.000 0.989 566 T CB 1.578 70.430 68.868 -0.026 0.000 1.058 566 T HN 0.598 nan 8.240 nan 0.000 0.529 567 K N 0.348 120.734 120.400 -0.024 0.000 2.148 567 K HA 0.186 4.505 4.320 -0.001 0.000 0.204 567 K C 2.048 178.636 176.600 -0.020 0.000 1.050 567 K CA 1.335 57.608 56.287 -0.024 0.000 0.942 567 K CB -1.279 31.206 32.500 -0.025 0.000 0.724 567 K HN 0.946 nan 8.250 nan 0.000 0.446 568 G N 0.246 109.034 108.800 -0.019 0.000 3.379 568 G HA2 0.371 4.330 3.960 -0.001 0.000 0.253 568 G HA3 0.371 4.330 3.960 -0.001 0.000 0.253 568 G C 0.592 175.482 174.900 -0.017 0.000 1.262 568 G CA 1.037 46.127 45.100 -0.016 0.000 0.959 568 G HN 1.241 nan 8.290 nan 0.000 0.524 569 N N -0.173 118.517 118.700 -0.018 0.000 6.841 569 N HA -0.037 4.702 4.740 -0.001 0.000 0.420 569 N C 0.330 175.827 175.510 -0.022 0.000 0.944 569 N CA 1.256 54.295 53.050 -0.018 0.000 1.444 569 N CB -1.044 37.433 38.487 -0.016 0.000 0.807 569 N HN 1.501 nan 8.380 nan 0.000 0.332 570 K N -2.198 118.187 120.400 -0.025 0.000 2.763 570 K HA 0.437 4.756 4.320 -0.001 0.000 1.016 570 K C -0.422 176.155 176.600 -0.039 0.000 1.211 570 K CA 1.745 58.014 56.287 -0.029 0.000 1.047 570 K CB -1.422 31.062 32.500 -0.027 0.000 3.363 570 K HN 2.215 nan 8.250 nan 0.000 0.119 574 L N 0.590 121.750 121.223 -0.105 0.000 2.422 574 L HA 0.646 4.985 4.340 -0.001 0.000 0.264 574 L C -0.156 176.691 176.870 -0.038 0.000 0.984 574 L CA -0.637 54.162 54.840 -0.069 0.000 0.819 574 L CB 2.238 44.254 42.059 -0.071 0.000 1.330 574 L HN 0.767 nan 8.230 nan 0.000 0.410 575 S N -0.283 115.417 115.700 -0.001 0.000 2.880 575 S HA 0.371 4.840 4.470 -0.001 0.000 0.308 575 S C -1.729 172.912 174.600 0.067 0.000 1.195 575 S CA -0.685 57.526 58.200 0.018 0.000 0.866 575 S CB 1.294 64.490 63.200 -0.006 0.000 1.254 575 S HN 0.679 nan 8.310 nan 0.000 0.571 576 D N 1.151 121.599 120.400 0.081 0.000 2.923 576 D HA 0.344 4.983 4.640 -0.001 0.000 0.220 576 D C 1.182 177.559 176.300 0.127 0.000 1.099 576 D CA 2.442 56.523 54.000 0.135 0.000 0.807 576 D CB -0.337 40.555 40.800 0.152 0.000 1.155 576 D HN 1.069 nan 8.370 nan 0.000 0.524 577 G N 1.312 110.212 108.800 0.168 0.000 2.258 577 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.233 577 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.233 577 G C 0.618 175.607 174.900 0.149 0.000 1.006 577 G CA 0.252 45.446 45.100 0.157 0.000 0.620 577 G HN 0.599 nan 8.290 nan 0.000 0.511 578 S N 0.116 115.882 115.700 0.111 0.000 2.672 578 S HA 0.764 5.233 4.470 -0.001 0.000 0.276 578 S C -0.343 174.320 174.600 0.105 0.000 1.207 578 S CA 0.140 58.347 58.200 0.011 0.000 1.002 578 S CB 0.974 64.153 63.200 -0.035 0.000 0.998 578 S HN 1.071 nan 8.310 nan 0.000 0.542 579 Y N -0.292 120.055 120.300 0.079 0.000 2.576 579 Y HA 0.853 5.402 4.550 -0.002 0.000 0.346 579 Y C -0.972 174.931 175.900 0.005 0.000 1.018 579 Y CA -2.113 55.914 58.100 -0.121 0.000 1.050 579 Y CB 0.640 38.885 38.460 -0.358 0.000 1.280 579 Y HN 0.641 nan 8.280 nan 0.000 0.474 580 F N -1.578 118.429 119.950 0.096 0.000 2.686 580 F HA 0.793 5.319 4.527 -0.002 0.000 0.311 580 F C 0.409 176.237 175.800 0.046 0.000 1.128 580 F CA -1.290 56.742 58.000 0.054 0.000 0.946 580 F CB 1.687 40.664 39.000 -0.040 0.000 1.336 580 F HN 1.093 nan 8.300 nan 0.000 0.457 581 G N 0.470 109.435 108.800 0.274 0.000 2.157 581 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.239 581 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.239 581 G C 0.769 175.594 174.900 -0.126 0.000 0.982 581 G CA 0.424 45.595 45.100 0.119 0.000 0.650 581 G HN 1.145 nan 8.290 nan 0.000 0.527 582 E N 0.915 121.029 120.200 -0.143 0.000 2.122 582 E HA 0.042 4.391 4.350 -0.001 0.000 0.190 582 E C 2.521 178.973 176.600 -0.246 0.000 0.977 582 E CA 0.854 57.035 56.400 -0.365 0.000 0.820 582 E CB -0.424 29.074 29.700 -0.337 0.000 0.770 582 E HN 0.571 nan 8.360 nan 0.000 0.462 583 I N 1.233 121.767 120.570 -0.060 0.000 2.194 583 I HA -0.321 3.848 4.170 -0.001 0.000 0.246 583 I C 2.873 178.964 176.117 -0.044 0.000 1.093 583 I CA 1.478 62.772 61.300 -0.011 0.000 1.355 583 I CB -0.568 37.451 38.000 0.030 0.000 1.046 583 I HN 0.277 nan 8.210 nan 0.000 0.413 584 C N 0.852 120.109 119.300 -0.073 0.000 2.440 584 C HA -0.112 4.347 4.460 -0.001 0.000 0.278 584 C C 2.694 177.623 174.990 -0.102 0.000 1.295 584 C CA 0.601 59.578 59.018 -0.067 0.000 1.738 584 C CB -0.904 26.800 27.740 -0.060 0.000 1.987 584 C HN 0.381 nan 8.230 nan 0.000 0.492 585 L N 0.596 121.682 121.223 -0.229 0.000 2.083 585 L HA -0.053 4.286 4.340 -0.001 0.000 0.209 585 L C 2.355 179.205 176.870 -0.034 0.000 1.083 585 L CA 1.725 56.391 54.840 -0.290 0.000 0.752 585 L CB -0.872 40.617 42.059 -0.949 0.000 0.899 585 L HN 0.335 nan 8.230 nan 0.000 0.433 586 L N -1.229 119.999 121.223 0.008 0.000 2.072 586 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 586 L C 2.406 179.327 176.870 0.084 0.000 1.079 586 L CA 1.693 56.618 54.840 0.142 0.000 0.752 586 L CB -0.843 41.300 42.059 0.140 0.000 0.906 586 L HN 0.437 nan 8.230 nan 0.000 0.436 587 T N -3.837 110.742 114.554 0.041 0.000 3.081 587 T HA 0.032 4.381 4.350 -0.001 0.000 0.255 587 T C 1.122 175.837 174.700 0.025 0.000 1.113 587 T CA -0.240 61.881 62.100 0.034 0.000 1.082 587 T CB -0.013 68.869 68.868 0.024 0.000 0.939 587 T HN 0.271 nan 8.240 nan 0.000 0.506 588 R N 0.391 120.901 120.500 0.017 0.000 3.758 588 R HA -0.140 4.199 4.340 -0.001 0.000 0.299 588 R C 0.903 177.206 176.300 0.005 0.000 1.182 588 R CA 0.287 56.394 56.100 0.012 0.000 0.809 588 R CB -2.181 28.133 30.300 0.024 0.000 1.249 588 R HN 0.661 nan 8.270 nan 0.000 0.497 589 G N -0.013 108.788 108.800 0.001 0.000 3.365 589 G HA2 0.496 4.455 3.960 -0.001 0.000 0.185 589 G HA3 0.496 4.455 3.960 -0.001 0.000 0.185 589 G C -0.217 174.680 174.900 -0.006 0.000 1.565 589 G CA -0.420 44.680 45.100 -0.000 0.000 0.984 589 G HN -0.015 nan 8.290 nan 0.000 0.604 590 R N -0.294 120.202 120.500 -0.007 0.000 2.854 590 R HA 0.463 4.803 4.340 -0.001 0.000 0.271 590 R C -0.414 175.880 176.300 -0.010 0.000 0.996 590 R CA -1.051 55.043 56.100 -0.009 0.000 0.961 590 R CB 1.083 31.377 30.300 -0.009 0.000 1.182 590 R HN 0.319 nan 8.270 nan 0.000 0.479 591 R N 1.180 121.674 120.500 -0.010 0.000 2.504 591 R HA -0.015 4.324 4.340 -0.001 0.000 0.291 591 R C 0.838 177.134 176.300 -0.008 0.000 0.974 591 R CA 0.409 56.506 56.100 -0.005 0.000 1.077 591 R CB -0.192 30.107 30.300 -0.001 0.000 0.926 591 R HN 0.784 nan 8.270 nan 0.000 0.407 592 T N -1.271 113.280 114.554 -0.003 0.000 3.169 592 T HA 0.433 4.783 4.350 -0.001 0.000 0.250 592 T C 0.536 175.228 174.700 -0.013 0.000 1.111 592 T CA 0.307 62.404 62.100 -0.006 0.000 1.010 592 T CB 0.215 69.084 68.868 0.002 0.000 0.984 592 T HN 0.662 nan 8.240 nan 0.000 0.537 593 A N -0.020 122.790 122.820 -0.017 0.000 2.522 593 A HA 0.637 4.956 4.320 -0.001 0.000 0.291 593 A C -0.781 176.782 177.584 -0.035 0.000 1.039 593 A CA -0.912 51.107 52.037 -0.030 0.000 0.643 593 A CB 0.449 19.426 19.000 -0.038 0.000 1.310 593 A HN 0.194 nan 8.150 nan 0.000 0.436 594 S N -0.870 114.805 115.700 -0.041 0.000 2.651 594 S HA 0.736 5.205 4.470 -0.001 0.000 0.291 594 S C -0.726 173.820 174.600 -0.090 0.000 1.141 594 S CA -0.494 57.689 58.200 -0.028 0.000 1.027 594 S CB 1.558 64.775 63.200 0.027 0.000 1.043 594 S HN 1.142 nan 8.310 nan 0.000 0.530 595 V N 2.689 122.525 119.914 -0.130 0.000 2.524 595 V HA 0.448 4.567 4.120 -0.001 0.000 0.297 595 V C -0.307 175.590 176.094 -0.328 0.000 1.035 595 V CA -0.686 61.411 62.300 -0.338 0.000 0.867 595 V CB 1.528 32.965 31.823 -0.643 0.000 1.004 595 V HN 0.721 nan 8.190 nan 0.000 0.426 596 R N 2.448 122.741 120.500 -0.344 0.000 2.604 596 R HA 0.795 5.134 4.340 -0.001 0.000 0.287 596 R C -0.070 176.006 176.300 -0.373 0.000 0.970 596 R CA -0.595 55.267 56.100 -0.396 0.000 0.946 596 R CB 2.276 32.312 30.300 -0.439 0.000 1.127 596 R HN 0.791 nan 8.270 nan 0.000 0.473 597 A N 1.898 124.512 122.820 -0.344 0.000 2.354 597 A HA 0.120 4.439 4.320 -0.001 0.000 0.281 597 A C 0.108 177.551 177.584 -0.236 0.000 1.174 597 A CA -0.369 51.507 52.037 -0.269 0.000 0.828 597 A CB 0.253 19.125 19.000 -0.214 0.000 1.099 597 A HN 0.681 nan 8.150 nan 0.000 0.516 598 D N 0.794 121.078 120.400 -0.194 0.000 2.216 598 D HA 0.031 4.670 4.640 -0.001 0.000 0.208 598 D C 1.270 177.497 176.300 -0.122 0.000 0.960 598 D CA 2.101 56.009 54.000 -0.154 0.000 0.861 598 D CB 0.205 40.926 40.800 -0.131 0.000 0.985 598 D HN 0.721 nan 8.370 nan 0.000 0.493 599 T N -3.016 111.473 114.554 -0.109 0.000 2.773 599 T HA 0.396 4.745 4.350 -0.001 0.000 0.278 599 T C -0.211 174.444 174.700 -0.075 0.000 1.011 599 T CA -0.859 61.208 62.100 -0.055 0.000 1.014 599 T CB 0.774 69.630 68.868 -0.020 0.000 1.293 599 T HN -0.176 nan 8.240 nan 0.000 0.554 600 Y N -0.323 119.926 120.300 -0.086 0.000 2.597 600 Y HA 0.369 4.919 4.550 -0.001 0.000 0.336 600 Y C 0.566 176.445 175.900 -0.036 0.000 1.216 600 Y CA -0.052 57.994 58.100 -0.091 0.000 1.463 600 Y CB 0.238 38.603 38.460 -0.158 0.000 1.303 600 Y HN 0.711 nan 8.280 nan 0.000 0.576 601 C N 4.974 124.331 119.300 0.094 0.000 2.364 601 C HA 0.461 4.920 4.460 -0.001 0.000 0.324 601 C C -0.272 174.800 174.990 0.137 0.000 1.234 601 C CA -1.347 57.737 59.018 0.110 0.000 1.417 601 C CB 0.541 28.331 27.740 0.083 0.000 2.101 601 C HN 0.724 nan 8.230 nan 0.000 0.466 602 R N 3.559 124.148 120.500 0.148 0.000 2.204 602 R HA 0.694 5.033 4.340 -0.001 0.000 0.341 602 R C -0.847 175.504 176.300 0.085 0.000 1.035 602 R CA -0.057 56.096 56.100 0.088 0.000 0.887 602 R CB 0.524 31.011 30.300 0.312 0.000 1.114 602 R HN 0.630 nan 8.270 nan 0.000 0.473 603 L N 1.975 123.160 121.223 -0.064 0.000 2.279 603 L HA 0.579 4.918 4.340 -0.001 0.000 0.262 603 L C -0.923 175.929 176.870 -0.029 0.000 1.019 603 L CA -1.315 53.588 54.840 0.105 0.000 0.823 603 L CB 1.268 43.490 42.059 0.272 0.000 1.358 603 L HN 0.365 nan 8.230 nan 0.000 0.432 604 Y N 0.115 120.612 120.300 0.328 0.000 2.331 604 Y HA 0.401 4.950 4.550 -0.002 0.000 0.334 604 Y C 0.210 176.298 175.900 0.314 0.000 0.960 604 Y CA -0.676 57.615 58.100 0.319 0.000 1.130 604 Y CB 2.210 40.860 38.460 0.315 0.000 1.164 604 Y HN 0.543 nan 8.280 nan 0.000 0.458 605 S N 3.291 119.177 115.700 0.311 0.000 2.651 605 S HA 0.803 5.272 4.470 -0.001 0.000 0.291 605 S C -1.305 173.349 174.600 0.090 0.000 1.141 605 S CA -0.766 57.447 58.200 0.020 0.000 1.027 605 S CB 2.016 65.070 63.200 -0.244 0.000 1.043 605 S HN 0.549 nan 8.310 nan 0.000 0.530 606 L N 2.451 123.671 121.223 -0.005 0.000 2.404 606 L HA 0.539 4.879 4.340 -0.001 0.000 0.272 606 L C 0.148 177.006 176.870 -0.020 0.000 0.980 606 L CA -0.106 54.784 54.840 0.084 0.000 0.836 606 L CB 1.846 44.071 42.059 0.277 0.000 1.238 606 L HN 1.028 nan 8.230 nan 0.000 0.408 607 S N 3.115 118.821 115.700 0.010 0.000 2.569 607 S HA 0.063 4.532 4.470 -0.001 0.000 0.274 607 S C 1.279 175.894 174.600 0.024 0.000 1.353 607 S CA 0.178 58.375 58.200 -0.006 0.000 1.023 607 S CB 1.205 64.420 63.200 0.024 0.000 0.876 607 S HN 0.733 nan 8.310 nan 0.000 0.540 608 V N 1.392 121.300 119.914 -0.009 0.000 2.332 608 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 608 V C 1.923 178.092 176.094 0.126 0.000 1.055 608 V CA 2.551 64.863 62.300 0.021 0.000 1.038 608 V CB -0.991 30.820 31.823 -0.019 0.000 0.651 608 V HN 0.960 nan 8.190 nan 0.000 0.450 609 D N 0.211 120.661 120.400 0.084 0.000 2.097 609 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 609 D C 2.009 178.370 176.300 0.102 0.000 0.989 609 D CA 1.483 55.533 54.000 0.085 0.000 0.827 609 D CB -0.439 40.394 40.800 0.055 0.000 0.966 609 D HN 0.467 nan 8.370 nan 0.000 0.456 610 N N 0.030 118.794 118.700 0.107 0.000 2.309 610 N HA -0.117 4.622 4.740 -0.001 0.000 0.182 610 N C 1.663 177.263 175.510 0.151 0.000 1.018 610 N CA 0.174 53.287 53.050 0.105 0.000 0.876 610 N CB -0.374 38.165 38.487 0.087 0.000 0.972 610 N HN 0.196 nan 8.380 nan 0.000 0.434 611 F N 2.454 122.420 119.950 0.026 0.000 2.102 611 F HA -0.090 4.437 4.527 -0.001 0.000 0.298 611 F C 1.906 177.735 175.800 0.049 0.000 1.105 611 F CA 1.300 59.316 58.000 0.027 0.000 1.239 611 F CB -0.228 38.748 39.000 -0.040 0.000 0.991 611 F HN -0.032 nan 8.300 nan 0.000 0.474 612 N N 0.529 119.297 118.700 0.114 0.000 2.188 612 N HA -0.192 4.547 4.740 -0.001 0.000 0.184 612 N C 1.930 177.431 175.510 -0.015 0.000 1.018 612 N CA 1.380 54.434 53.050 0.006 0.000 0.858 612 N CB -0.595 37.946 38.487 0.090 0.000 0.989 612 N HN 0.556 nan 8.380 nan 0.000 0.426 613 E N 0.941 121.157 120.200 0.026 0.000 2.038 613 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 613 E C 1.760 178.380 176.600 0.034 0.000 1.000 613 E CA 1.202 57.618 56.400 0.026 0.000 0.803 613 E CB 0.175 29.898 29.700 0.038 0.000 0.750 613 E HN 0.009 nan 8.360 nan 0.000 0.448 614 V N 1.403 121.355 119.914 0.063 0.000 2.358 614 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 614 V C 2.471 178.688 176.094 0.206 0.000 1.047 614 V CA 1.354 63.756 62.300 0.169 0.000 1.035 614 V CB -0.428 31.507 31.823 0.188 0.000 0.658 614 V HN 0.350 nan 8.190 nan 0.000 0.452 615 L N 0.035 121.279 121.223 0.034 0.000 2.275 615 L HA -0.143 4.196 4.340 -0.001 0.000 0.215 615 L C 2.525 179.390 176.870 -0.008 0.000 1.119 615 L CA 1.514 56.348 54.840 -0.010 0.000 0.790 615 L CB -0.448 41.438 42.059 -0.289 0.000 0.919 615 L HN 0.474 nan 8.230 nan 0.000 0.443 616 E N 0.586 120.772 120.200 -0.022 0.000 2.208 616 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 616 E C 1.999 178.564 176.600 -0.059 0.000 0.988 616 E CA 0.961 57.342 56.400 -0.031 0.000 0.828 616 E CB 0.244 29.929 29.700 -0.024 0.000 0.763 616 E HN 0.519 nan 8.360 nan 0.000 0.478 617 E N -0.858 119.294 120.200 -0.079 0.000 2.190 617 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 617 E C -0.315 176.027 176.600 -0.430 0.000 0.978 617 E CA 0.328 56.572 56.400 -0.259 0.000 0.839 617 E CB 0.242 29.756 29.700 -0.311 0.000 0.787 617 E HN 0.231 nan 8.360 nan 0.000 0.473 618 Y N 1.251 121.559 120.300 0.013 0.000 2.837 618 Y HA 0.383 4.932 4.550 -0.002 0.000 0.356 618 Y C -2.256 173.595 175.900 -0.082 0.000 1.035 618 Y CA -2.787 55.286 58.100 -0.043 0.000 1.165 618 Y CB 0.847 39.270 38.460 -0.062 0.000 1.147 618 Y HN 0.091 nan 8.280 nan 0.000 0.628 623 R N 1.543 122.085 120.500 0.071 0.000 2.115 623 R HA 0.199 4.538 4.340 -0.001 0.000 0.230 623 R C 1.655 177.990 176.300 0.059 0.000 1.111 623 R CA 2.163 58.300 56.100 0.062 0.000 0.976 623 R CB -0.626 29.689 30.300 0.025 0.000 0.870 623 R HN 0.251 nan 8.270 nan 0.000 0.445 624 A N 0.065 122.887 122.820 0.004 0.000 1.898 624 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 624 A C 1.913 179.510 177.584 0.022 0.000 1.181 624 A CA 1.146 53.156 52.037 -0.045 0.000 0.620 624 A CB -0.704 18.193 19.000 -0.171 0.000 0.819 624 A HN 0.359 nan 8.150 nan 0.000 0.442 625 F N 0.435 120.421 119.950 0.060 0.000 2.171 625 F HA -0.104 4.422 4.527 -0.001 0.000 0.300 625 F C 2.381 178.257 175.800 0.125 0.000 1.090 625 F CA 1.661 59.728 58.000 0.112 0.000 1.293 625 F CB -0.437 38.635 39.000 0.121 0.000 1.013 625 F HN 0.346 nan 8.300 nan 0.000 0.486 626 E N -0.742 119.627 120.200 0.281 0.000 2.051 626 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 626 E C 2.149 178.834 176.600 0.141 0.000 0.991 626 E CA 1.912 58.423 56.400 0.185 0.000 0.799 626 E CB -0.390 29.389 29.700 0.131 0.000 0.748 626 E HN 0.272 nan 8.360 nan 0.000 0.449 627 T N 0.910 115.531 114.554 0.112 0.000 2.635 627 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 627 T C 2.095 176.849 174.700 0.091 0.000 1.040 627 T CA 1.425 63.572 62.100 0.079 0.000 1.156 627 T CB -0.376 68.523 68.868 0.052 0.000 0.863 627 T HN -0.025 nan 8.240 nan 0.000 0.430 628 V N 1.609 121.598 119.914 0.125 0.000 2.332 628 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 628 V C 2.859 179.035 176.094 0.137 0.000 1.055 628 V CA 1.723 64.102 62.300 0.132 0.000 1.038 628 V CB -1.238 30.709 31.823 0.207 0.000 0.651 628 V HN 0.560 nan 8.190 nan 0.000 0.450 629 A N -0.096 122.831 122.820 0.179 0.000 1.877 629 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 629 A C 2.189 179.828 177.584 0.092 0.000 1.186 629 A CA 1.969 54.093 52.037 0.146 0.000 0.620 629 A CB -0.573 18.525 19.000 0.164 0.000 0.822 629 A HN 0.486 nan 8.150 nan 0.000 0.443 630 I N -0.026 120.594 120.570 0.083 0.000 2.151 630 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 630 I C 1.942 178.086 176.117 0.044 0.000 1.080 630 I CA 1.950 63.284 61.300 0.057 0.000 1.339 630 I CB -0.510 37.521 38.000 0.052 0.000 1.039 630 I HN 0.304 nan 8.210 nan 0.000 0.409 631 D N 0.191 120.618 120.400 0.045 0.000 2.144 631 D HA -0.120 4.519 4.640 -0.001 0.000 0.200 631 D C 2.343 178.658 176.300 0.025 0.000 0.978 631 D CA 0.959 54.977 54.000 0.031 0.000 0.833 631 D CB -0.098 40.720 40.800 0.029 0.000 0.961 631 D HN 0.189 nan 8.370 nan 0.000 0.470 632 R N 0.013 120.533 120.500 0.035 0.000 2.073 632 R HA -0.008 4.331 4.340 -0.001 0.000 0.234 632 R C 2.335 178.647 176.300 0.019 0.000 1.134 632 R CA 0.685 56.799 56.100 0.024 0.000 0.952 632 R CB -0.337 29.986 30.300 0.038 0.000 0.850 632 R HN 0.233 nan 8.270 nan 0.000 0.433 633 L N 0.398 121.638 121.223 0.027 0.000 2.083 633 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 633 L C 2.057 178.935 176.870 0.013 0.000 1.083 633 L CA 1.314 56.166 54.840 0.020 0.000 0.752 633 L CB -0.531 41.543 42.059 0.026 0.000 0.899 633 L HN 0.192 nan 8.230 nan 0.000 0.433 634 D N 0.297 120.706 120.400 0.015 0.000 2.149 634 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 634 D C 2.260 178.563 176.300 0.004 0.000 0.990 634 D CA 1.201 55.207 54.000 0.010 0.000 0.839 634 D CB 0.139 40.946 40.800 0.012 0.000 0.948 634 D HN 0.143 nan 8.370 nan 0.000 0.460 635 R N -0.195 120.306 120.500 0.002 0.000 2.236 635 R HA 0.072 4.411 4.340 -0.001 0.000 0.208 635 R C 1.540 177.836 176.300 -0.007 0.000 1.036 635 R CA 0.798 56.896 56.100 -0.004 0.000 1.001 635 R CB -0.139 30.156 30.300 -0.007 0.000 0.896 635 R HN 0.433 nan 8.270 nan 0.000 0.464 636 I N -3.270 117.296 120.570 -0.005 0.000 3.856 636 I HA 0.428 4.598 4.170 -0.001 0.000 0.333 636 I C 0.381 176.494 176.117 -0.006 0.000 1.525 636 I CA -0.192 61.103 61.300 -0.009 0.000 1.173 636 I CB 0.522 38.515 38.000 -0.011 0.000 1.175 636 I HN 0.068 nan 8.210 nan 0.000 0.424 637 G N 1.333 110.131 108.800 -0.003 0.000 2.273 637 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.280 637 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.280 637 G C 0.003 174.903 174.900 0.000 0.000 1.047 637 G CA 0.591 45.690 45.100 -0.002 0.000 0.869 637 G HN 0.947 nan 8.290 nan 0.000 0.502 638 K N -1.711 118.690 120.400 0.003 0.000 2.443 638 K HA 1.133 5.452 4.320 -0.001 0.000 0.251 638 K C -0.380 176.226 176.600 0.010 0.000 0.972 638 K CA 0.416 56.706 56.287 0.006 0.000 0.833 638 K CB 1.703 34.206 32.500 0.005 0.000 1.317 638 K HN 1.770 nan 8.250 nan 0.000 0.441 639 K N 0.805 121.212 120.400 0.011 0.000 2.525 639 K HA 0.701 5.020 4.320 -0.001 0.000 0.254 639 K C -1.408 175.202 176.600 0.016 0.000 0.934 639 K CA -0.270 56.026 56.287 0.015 0.000 0.802 639 K CB 1.503 34.011 32.500 0.013 0.000 1.295 639 K HN 0.975 nan 8.250 nan 0.000 0.433 640 N N 0.797 119.510 118.700 0.021 0.000 2.461 640 N HA 0.477 5.216 4.740 -0.001 0.000 0.284 640 N C 1.192 176.717 175.510 0.025 0.000 1.049 640 N CA 0.366 53.429 53.050 0.022 0.000 0.889 640 N CB 1.746 40.247 38.487 0.024 0.000 1.365 640 N HN 0.751 nan 8.380 nan 0.000 0.499 641 S N 2.914 118.627 115.700 0.021 0.000 2.419 641 S HA -0.188 4.282 4.470 -0.001 0.000 0.235 641 S C 2.265 176.880 174.600 0.026 0.000 1.019 641 S CA 1.981 60.194 58.200 0.021 0.000 0.982 641 S CB -0.891 62.319 63.200 0.017 0.000 0.789 641 S HN 0.654 nan 8.310 nan 0.000 0.490 642 I N 1.021 121.607 120.570 0.028 0.000 2.264 642 I HA 0.196 4.365 4.170 -0.001 0.000 0.248 642 I C 1.532 177.674 176.117 0.042 0.000 1.111 642 I CA 0.901 62.221 61.300 0.033 0.000 1.382 642 I CB -1.231 36.789 38.000 0.033 0.000 1.060 642 I HN 0.513 nan 8.210 nan 0.000 0.418 643 L N 0.000 121.250 121.223 0.046 0.000 2.949 643 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 643 L CA 0.000 54.874 54.840 0.057 0.000 0.813 643 L CB 0.000 42.096 42.059 0.061 0.000 0.961 643 L HN 0.000 nan 8.230 nan 0.000 0.502