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 3oln_1_B DATA FIRST_RESID 441 DATA SEQUENCE IVPSNHYGPI PGIPVGSTWR FRVQVSEAGV HRPHVGGIHG RSNDGAYSLV DATA SEQUENCE LAGGFADEVD RGDEFTYTGS GGKNXXXXXX XGAPSADQTL TNMNRALALN DATA SEQUENCE CDAPLDDKIG AESRNWRAGK PVRVIRSFKG RKISKYAPEE GNRYDGIYKV DATA SEQUENCE VKYWPEISSS HGFLVWRYLL RRDDVEPAPW TSEGIERSRR LC 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 441 I HA 0.000 nan 4.170 nan 0.000 0.288 441 I C 0.000 176.042 176.117 -0.124 0.000 1.063 441 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 441 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 442 V N 0.285 120.101 119.914 -0.163 0.000 2.914 442 V HA 0.757 4.870 4.120 -0.013 0.000 0.314 442 V C -2.572 173.439 176.094 -0.140 0.000 1.084 442 V CA -1.438 60.729 62.300 -0.221 0.000 0.963 442 V CB 1.064 32.596 31.823 -0.486 0.000 1.025 442 V HN 0.058 nan 8.190 nan 0.000 0.432 443 P HA 0.315 nan 4.420 nan 0.000 0.274 443 P C 0.904 178.143 177.300 -0.103 0.000 1.256 443 P CA -0.172 62.879 63.100 -0.082 0.000 0.795 443 P CB 1.143 32.804 31.700 -0.064 0.000 1.038 444 S N -0.146 115.492 115.700 -0.103 0.000 2.383 444 S HA -0.165 4.298 4.470 -0.013 0.000 0.229 444 S C 1.253 175.681 174.600 -0.288 0.000 1.030 444 S CA 1.740 59.884 58.200 -0.093 0.000 1.002 444 S CB -0.963 62.219 63.200 -0.029 0.000 0.829 444 S HN 0.748 nan 8.310 nan 0.000 0.467 445 N N 0.124 118.557 118.700 -0.444 0.000 2.378 445 N HA 0.016 4.748 4.740 -0.013 0.000 0.243 445 N C 0.075 175.048 175.510 -0.895 0.000 1.137 445 N CA -0.266 52.186 53.050 -0.997 0.000 0.862 445 N CB -0.052 38.117 38.487 -0.532 0.000 1.116 445 N HN 0.380 nan 8.380 nan 0.000 0.499 446 H N 0.839 119.528 119.070 -0.635 0.000 2.803 446 H HA 0.006 4.555 4.556 -0.013 0.000 0.330 446 H C -0.911 174.226 175.328 -0.320 0.000 1.057 446 H CA 0.137 55.980 56.048 -0.341 0.000 1.458 446 H CB 0.533 30.193 29.762 -0.169 0.000 1.470 446 H HN 0.157 nan 8.280 nan 0.000 0.560 447 Y N 2.735 122.693 120.300 -0.570 0.000 2.334 447 Y HA 0.363 4.905 4.550 -0.013 0.000 0.328 447 Y C 1.087 176.646 175.900 -0.568 0.000 1.130 447 Y CA 1.018 58.917 58.100 -0.335 0.000 1.163 447 Y CB 1.592 39.974 38.460 -0.131 0.000 1.207 447 Y HN 1.077 nan 8.280 nan 0.000 0.471 448 G N 3.222 112.041 108.800 0.031 0.000 2.610 448 G HA2 -0.127 3.825 3.960 -0.013 0.000 0.304 448 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.304 448 G C -3.083 171.956 174.900 0.232 0.000 1.309 448 G CA -1.396 43.765 45.100 0.101 0.000 0.906 448 G HN 0.491 nan 8.290 nan 0.000 0.521 449 P HA 0.403 nan 4.420 nan 0.000 0.271 449 P C 0.170 177.615 177.300 0.241 0.000 1.218 449 P CA -0.242 63.015 63.100 0.261 0.000 0.780 449 P CB 0.478 32.332 31.700 0.257 0.000 0.901 450 I N 3.764 124.377 120.570 0.071 0.000 2.396 450 I HA 0.156 4.318 4.170 -0.013 0.000 0.289 450 I C -1.972 174.142 176.117 -0.006 0.000 1.056 450 I CA -2.719 58.569 61.300 -0.020 0.000 1.365 450 I CB -0.427 37.523 38.000 -0.083 0.000 1.407 450 I HN 0.129 nan 8.210 nan 0.000 0.509 451 P HA 0.132 nan 4.420 nan 0.000 0.262 451 P C 0.947 178.252 177.300 0.008 0.000 1.182 451 P CA 0.681 63.782 63.100 0.002 0.000 0.761 451 P CB 0.555 32.241 31.700 -0.024 0.000 0.795 452 G N 2.644 111.462 108.800 0.029 0.000 2.199 452 G HA2 -0.247 3.705 3.960 -0.013 0.000 0.254 452 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.254 452 G C 0.085 175.017 174.900 0.053 0.000 0.982 452 G CA -0.266 44.855 45.100 0.034 0.000 0.632 452 G HN 0.510 nan 8.290 nan 0.000 0.529 453 I N 3.388 123.996 120.570 0.063 0.000 2.428 453 I HA 0.331 4.493 4.170 -0.013 0.000 0.279 453 I C -1.819 174.379 176.117 0.134 0.000 1.040 453 I CA -2.170 59.188 61.300 0.096 0.000 1.171 453 I CB 1.753 39.824 38.000 0.118 0.000 1.312 453 I HN -0.056 nan 8.210 nan 0.000 0.470 454 P HA 0.173 nan 4.420 nan 0.000 0.276 454 P C -0.086 177.408 177.300 0.324 0.000 1.252 454 P CA -0.325 62.892 63.100 0.195 0.000 0.802 454 P CB 1.097 32.855 31.700 0.097 0.000 1.035 455 V N 0.866 120.946 119.914 0.277 0.000 2.694 455 V HA 0.244 4.356 4.120 -0.013 0.000 0.306 455 V C 1.775 177.909 176.094 0.066 0.000 1.054 455 V CA 2.152 64.525 62.300 0.122 0.000 1.161 455 V CB -0.464 31.318 31.823 -0.067 0.000 0.916 455 V HN 1.110 nan 8.190 nan 0.000 0.490 456 G N 3.640 112.475 108.800 0.058 0.000 2.213 456 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.226 456 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.226 456 G C 0.377 175.258 174.900 -0.032 0.000 0.992 456 G CA 0.055 45.161 45.100 0.011 0.000 0.632 456 G HN 0.771 nan 8.290 nan 0.000 0.511 457 S N 1.459 117.139 115.700 -0.034 0.000 2.552 457 S HA 0.506 4.968 4.470 -0.013 0.000 0.289 457 S C 0.591 174.812 174.600 -0.631 0.000 1.304 457 S CA 0.909 58.901 58.200 -0.346 0.000 1.063 457 S CB 1.130 64.119 63.200 -0.350 0.000 0.848 457 S HN 1.377 nan 8.310 nan 0.000 0.499 458 T N 0.461 114.505 114.554 -0.850 0.000 2.900 458 T HA 0.689 5.032 4.350 -0.013 0.000 0.295 458 T C -1.277 172.963 174.700 -0.767 0.000 1.044 458 T CA -0.896 60.854 62.100 -0.583 0.000 0.995 458 T CB 1.123 69.858 68.868 -0.222 0.000 1.072 458 T HN 0.659 nan 8.240 nan 0.000 0.473 459 W N 1.294 122.613 121.300 0.031 0.000 3.022 459 W HA 0.440 5.092 4.660 -0.013 0.000 0.335 459 W C 1.103 177.584 176.519 -0.063 0.000 1.133 459 W CA -1.070 56.280 57.345 0.008 0.000 1.219 459 W CB 2.638 32.132 29.460 0.056 0.000 1.409 459 W HN 0.803 nan 8.180 nan 0.000 0.507 460 R N 0.710 121.221 120.500 0.019 0.000 2.092 460 R HA -0.034 4.299 4.340 -0.013 0.000 0.231 460 R C -0.160 175.842 176.300 -0.496 0.000 1.119 460 R CA 1.365 57.236 56.100 -0.380 0.000 0.970 460 R CB 0.069 29.967 30.300 -0.669 0.000 0.864 460 R HN 0.233 nan 8.270 nan 0.000 0.440 461 F N -0.958 119.088 119.950 0.160 0.000 2.561 461 F HA 0.429 4.949 4.527 -0.013 0.000 0.321 461 F C 1.045 176.925 175.800 0.134 0.000 1.065 461 F CA -1.168 56.911 58.000 0.132 0.000 0.934 461 F CB 1.239 40.292 39.000 0.090 0.000 1.215 461 F HN -0.326 nan 8.300 nan 0.000 0.471 462 R N 0.769 121.471 120.500 0.337 0.000 2.105 462 R HA -0.100 4.232 4.340 -0.013 0.000 0.239 462 R C 2.133 178.526 176.300 0.156 0.000 1.135 462 R CA 1.723 57.956 56.100 0.222 0.000 0.967 462 R CB -0.902 29.535 30.300 0.227 0.000 0.861 462 R HN 0.672 nan 8.270 nan 0.000 0.442 463 V N -0.935 119.072 119.914 0.155 0.000 2.469 463 V HA -0.250 3.862 4.120 -0.013 0.000 0.251 463 V C 2.039 178.122 176.094 -0.017 0.000 1.064 463 V CA 1.617 63.928 62.300 0.018 0.000 1.066 463 V CB -0.701 31.079 31.823 -0.071 0.000 0.667 463 V HN 0.218 nan 8.190 nan 0.000 0.461 464 Q N 0.265 120.098 119.800 0.056 0.000 2.123 464 Q HA -0.044 4.289 4.340 -0.013 0.000 0.199 464 Q C 2.411 178.200 176.000 -0.352 0.000 0.966 464 Q CA 1.817 57.620 55.803 -0.000 0.000 0.845 464 Q CB -0.252 28.630 28.738 0.240 0.000 0.907 464 Q HN 0.666 nan 8.270 nan 0.000 0.439 465 V N 0.331 119.992 119.914 -0.422 0.000 2.407 465 V HA -0.244 3.868 4.120 -0.013 0.000 0.248 465 V C 2.100 177.924 176.094 -0.450 0.000 1.055 465 V CA 1.798 63.653 62.300 -0.743 0.000 1.049 465 V CB -0.519 31.077 31.823 -0.378 0.000 0.662 465 V HN 0.262 nan 8.190 nan 0.000 0.455 466 S N -0.196 115.366 115.700 -0.230 0.000 2.348 466 S HA -0.223 4.239 4.470 -0.013 0.000 0.221 466 S C 1.987 176.469 174.600 -0.197 0.000 1.033 466 S CA 1.686 59.776 58.200 -0.184 0.000 1.010 466 S CB -0.271 62.860 63.200 -0.116 0.000 0.891 466 S HN 0.686 nan 8.310 nan 0.000 0.442 467 E N 0.991 121.085 120.200 -0.178 0.000 2.204 467 E HA -0.001 4.341 4.350 -0.013 0.000 0.194 467 E C 2.038 178.562 176.600 -0.128 0.000 0.989 467 E CA 0.797 57.119 56.400 -0.131 0.000 0.824 467 E CB -0.161 29.488 29.700 -0.084 0.000 0.756 467 E HN 0.497 nan 8.360 nan 0.000 0.477 468 A N 0.010 122.711 122.820 -0.200 0.000 2.168 468 A HA 0.119 4.431 4.320 -0.013 0.000 0.215 468 A C 1.913 179.397 177.584 -0.166 0.000 1.152 468 A CA 1.032 52.976 52.037 -0.156 0.000 0.716 468 A CB -0.489 18.374 19.000 -0.228 0.000 0.794 468 A HN 0.361 nan 8.150 nan 0.000 0.465 469 G N -2.017 106.665 108.800 -0.198 0.000 2.184 469 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.264 469 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.264 469 G C 0.980 175.793 174.900 -0.146 0.000 0.975 469 G CA 0.661 45.665 45.100 -0.160 0.000 0.642 469 G HN 0.675 nan 8.290 nan 0.000 0.536 470 V N -0.539 119.245 119.914 -0.217 0.000 2.358 470 V HA 0.100 4.212 4.120 -0.013 0.000 0.246 470 V C 1.098 177.191 176.094 -0.001 0.000 1.047 470 V CA 2.306 64.500 62.300 -0.178 0.000 1.035 470 V CB -0.121 31.494 31.823 -0.347 0.000 0.658 470 V HN 0.716 nan 8.190 nan 0.000 0.452 471 H N -0.928 118.050 119.070 -0.153 0.000 3.177 471 H HA 0.428 4.977 4.556 -0.013 0.000 0.314 471 H C 0.952 176.198 175.328 -0.137 0.000 1.059 471 H CA -0.531 55.474 56.048 -0.072 0.000 1.515 471 H CB 0.741 30.486 29.762 -0.029 0.000 1.672 471 H HN -0.051 nan 8.280 nan 0.000 0.514 472 R N 2.968 123.148 120.500 -0.534 0.000 2.075 472 R HA 0.032 4.364 4.340 -0.013 0.000 0.232 472 R C -1.471 174.569 176.300 -0.434 0.000 1.126 472 R CA 0.259 56.065 56.100 -0.490 0.000 0.963 472 R CB -0.948 29.002 30.300 -0.584 0.000 0.858 472 R HN 0.439 nan 8.270 nan 0.000 0.435 473 P HA -0.036 nan 4.420 nan 0.000 0.271 473 P C -0.154 177.112 177.300 -0.057 0.000 1.226 473 P CA 0.559 63.495 63.100 -0.274 0.000 0.765 473 P CB 0.462 32.009 31.700 -0.255 0.000 0.835 474 H N 2.642 121.674 119.070 -0.062 0.000 2.551 474 H HA 0.048 4.596 4.556 -0.012 0.000 0.266 474 H C 0.920 176.279 175.328 0.051 0.000 0.964 474 H CA 0.668 56.724 56.048 0.013 0.000 1.180 474 H CB -0.202 29.553 29.762 -0.012 0.000 1.408 474 H HN 0.264 nan 8.280 nan 0.000 0.563 475 V N 0.294 119.964 119.914 -0.407 0.000 3.151 475 V HA 0.427 4.540 4.120 -0.013 0.000 0.241 475 V C 1.201 177.259 176.094 -0.061 0.000 1.173 475 V CA 0.625 62.782 62.300 -0.238 0.000 1.154 475 V CB -0.155 31.477 31.823 -0.317 0.000 0.898 475 V HN 0.398 nan 8.190 nan 0.000 0.473 476 G N 0.280 109.061 108.800 -0.032 0.000 2.432 476 G HA2 0.369 4.321 3.960 -0.013 0.000 0.239 476 G HA3 0.369 4.321 3.960 -0.013 0.000 0.239 476 G C 0.951 175.971 174.900 0.201 0.000 1.291 476 G CA 0.266 45.402 45.100 0.060 0.000 0.863 476 G HN 0.730 nan 8.290 nan 0.000 0.560 477 G N 0.974 109.871 108.800 0.160 0.000 2.623 477 G HA2 0.222 4.174 3.960 -0.013 0.000 0.214 477 G HA3 0.222 4.174 3.960 -0.013 0.000 0.214 477 G C 0.511 175.539 174.900 0.213 0.000 1.138 477 G CA 0.384 45.579 45.100 0.158 0.000 0.794 477 G HN 0.680 nan 8.290 nan 0.000 0.535 478 I N -1.323 119.414 120.570 0.279 0.000 2.607 478 I HA 0.404 4.567 4.170 -0.013 0.000 0.290 478 I C -1.568 174.706 176.117 0.261 0.000 1.129 478 I CA -1.097 60.359 61.300 0.261 0.000 1.042 478 I CB 2.438 40.504 38.000 0.111 0.000 1.242 478 I HN 0.035 nan 8.210 nan 0.000 0.421 479 H N 6.456 125.602 119.070 0.126 0.000 2.504 479 H HA 0.724 5.272 4.556 -0.013 0.000 0.322 479 H C -0.708 174.575 175.328 -0.075 0.000 1.055 479 H CA -0.274 55.775 56.048 0.002 0.000 1.231 479 H CB 1.520 31.243 29.762 -0.064 0.000 1.417 479 H HN 0.890 nan 8.280 nan 0.000 0.472 480 G N 3.908 112.480 108.800 -0.380 0.000 2.550 480 G HA2 0.322 4.274 3.960 -0.013 0.000 0.293 480 G HA3 0.322 4.274 3.960 -0.013 0.000 0.293 480 G C -1.624 173.057 174.900 -0.364 0.000 1.402 480 G CA -0.960 43.742 45.100 -0.664 0.000 0.784 480 G HN 0.569 nan 8.290 nan 0.000 0.482 481 R N 0.139 120.428 120.500 -0.352 0.000 2.561 481 R HA 0.482 4.814 4.340 -0.013 0.000 0.297 481 R C 0.924 177.144 176.300 -0.133 0.000 0.969 481 R CA -0.402 55.617 56.100 -0.136 0.000 0.879 481 R CB 2.003 32.291 30.300 -0.019 0.000 1.178 481 R HN 0.544 nan 8.270 nan 0.000 0.445 482 S N 1.955 117.600 115.700 -0.091 0.000 2.440 482 S HA -0.140 4.322 4.470 -0.013 0.000 0.238 482 S C 1.130 175.688 174.600 -0.070 0.000 1.010 482 S CA 1.875 60.023 58.200 -0.087 0.000 0.972 482 S CB -0.000 63.161 63.200 -0.064 0.000 0.774 482 S HN 0.743 nan 8.310 nan 0.000 0.501 483 N N -0.374 118.299 118.700 -0.045 0.000 2.236 483 N HA 0.126 4.859 4.740 -0.013 0.000 0.196 483 N C 0.633 176.140 175.510 -0.005 0.000 1.114 483 N CA 0.446 53.483 53.050 -0.023 0.000 0.859 483 N CB 0.088 38.569 38.487 -0.009 0.000 0.982 483 N HN 0.405 nan 8.380 nan 0.000 0.493 484 D N -0.622 119.771 120.400 -0.011 0.000 3.195 484 D HA 0.370 5.002 4.640 -0.013 0.000 0.245 484 D C 0.346 176.672 176.300 0.042 0.000 1.462 484 D CA 1.382 55.410 54.000 0.047 0.000 1.259 484 D CB 0.836 41.697 40.800 0.101 0.000 1.199 484 D HN 0.245 nan 8.370 nan 0.000 0.345 485 G N -0.612 108.132 108.800 -0.095 0.000 2.324 485 G HA2 0.512 4.465 3.960 -0.013 0.000 0.293 485 G HA3 0.512 4.465 3.960 -0.013 0.000 0.293 485 G C -1.639 172.916 174.900 -0.574 0.000 1.297 485 G CA -0.097 44.912 45.100 -0.152 0.000 0.853 485 G HN 0.467 nan 8.290 nan 0.000 0.535 486 A N -0.898 121.654 122.820 -0.446 0.000 2.317 486 A HA 0.764 5.077 4.320 -0.013 0.000 0.327 486 A C -0.000 177.305 177.584 -0.464 0.000 1.178 486 A CA -0.502 51.187 52.037 -0.581 0.000 0.817 486 A CB 0.722 19.534 19.000 -0.313 0.000 1.189 486 A HN 0.927 nan 8.150 nan 0.000 0.489 487 Y N 1.392 121.620 120.300 -0.120 0.000 2.524 487 Y HA 0.257 4.800 4.550 -0.012 0.000 0.270 487 Y C 1.139 177.089 175.900 0.082 0.000 1.094 487 Y CA 0.406 58.456 58.100 -0.084 0.000 1.276 487 Y CB 0.098 38.425 38.460 -0.222 0.000 1.130 487 Y HN 0.765 nan 8.280 nan 0.000 0.536 488 S N 0.082 115.917 115.700 0.224 0.000 2.578 488 S HA 0.696 5.158 4.470 -0.013 0.000 0.272 488 S C -1.496 173.241 174.600 0.229 0.000 1.145 488 S CA -0.999 57.368 58.200 0.278 0.000 0.835 488 S CB 1.622 65.075 63.200 0.421 0.000 1.104 488 S HN 0.248 nan 8.310 nan 0.000 0.458 489 L N -1.283 119.974 121.223 0.056 0.000 2.469 489 L HA 0.966 5.298 4.340 -0.013 0.000 0.256 489 L C -1.451 175.230 176.870 -0.315 0.000 1.006 489 L CA -1.017 53.732 54.840 -0.151 0.000 0.832 489 L CB 1.292 43.157 42.059 -0.324 0.000 1.421 489 L HN 0.547 nan 8.230 nan 0.000 0.410 490 V N 2.206 121.892 119.914 -0.380 0.000 2.427 490 V HA 0.596 4.708 4.120 -0.013 0.000 0.286 490 V C -0.409 175.620 176.094 -0.108 0.000 1.034 490 V CA -0.342 61.799 62.300 -0.265 0.000 0.893 490 V CB 1.378 33.036 31.823 -0.275 0.000 0.982 490 V HN 0.739 nan 8.190 nan 0.000 0.452 491 L N 4.709 125.839 121.223 -0.154 0.000 2.322 491 L HA 0.826 5.158 4.340 -0.013 0.000 0.281 491 L C 0.372 177.158 176.870 -0.140 0.000 1.014 491 L CA 0.054 54.786 54.840 -0.180 0.000 0.815 491 L CB 1.639 43.394 42.059 -0.507 0.000 1.247 491 L HN 0.703 nan 8.230 nan 0.000 0.421 492 A N 3.400 126.158 122.820 -0.102 0.000 2.795 492 A HA 0.629 4.942 4.320 -0.013 0.000 0.282 492 A C 0.886 178.412 177.584 -0.096 0.000 0.964 492 A CA 0.288 52.261 52.037 -0.106 0.000 1.045 492 A CB -0.367 18.569 19.000 -0.107 0.000 1.174 492 A HN 1.479 nan 8.150 nan 0.000 0.493 493 G N -1.065 107.675 108.800 -0.099 0.000 2.254 493 G HA2 0.263 4.215 3.960 -0.013 0.000 0.225 493 G HA3 0.263 4.215 3.960 -0.013 0.000 0.225 493 G C 1.563 176.426 174.900 -0.062 0.000 1.003 493 G CA 0.615 45.668 45.100 -0.079 0.000 0.622 493 G HN 2.617 nan 8.290 nan 0.000 0.507 494 G N -0.815 107.968 108.800 -0.029 0.000 2.725 494 G HA2 0.193 4.145 3.960 -0.013 0.000 0.220 494 G HA3 0.193 4.145 3.960 -0.013 0.000 0.220 494 G C 0.486 175.404 174.900 0.029 0.000 1.357 494 G CA 0.580 45.702 45.100 0.036 0.000 0.866 494 G HN 1.755 nan 8.290 nan 0.000 0.548 495 F N -0.490 119.457 119.950 -0.005 0.000 2.710 495 F HA 0.689 5.206 4.527 -0.017 0.000 0.298 495 F C 1.039 176.844 175.800 0.008 0.000 1.137 495 F CA 0.915 58.911 58.000 -0.007 0.000 1.444 495 F CB -0.064 38.932 39.000 -0.006 0.000 1.111 495 F HN 1.422 nan 8.300 nan 0.000 0.580 496 A N -0.372 122.103 122.820 -0.576 0.000 2.610 496 A HA 0.381 4.693 4.320 -0.013 0.000 0.291 496 A C -1.316 176.079 177.584 -0.315 0.000 1.086 496 A CA -0.938 50.822 52.037 -0.461 0.000 0.677 496 A CB 0.300 18.882 19.000 -0.696 0.000 1.278 496 A HN 0.052 nan 8.150 nan 0.000 0.414 497 D N 0.381 120.668 120.400 -0.189 0.000 2.423 497 D HA 0.307 4.940 4.640 -0.013 0.000 0.238 497 D C 0.430 176.650 176.300 -0.133 0.000 1.142 497 D CA 1.509 55.432 54.000 -0.128 0.000 0.884 497 D CB 0.946 41.698 40.800 -0.081 0.000 1.199 497 D HN 0.683 nan 8.370 nan 0.000 0.438 498 E N -0.660 119.488 120.200 -0.086 0.000 3.801 498 E HA -0.249 4.094 4.350 -0.013 0.000 0.319 498 E C 1.228 177.804 176.600 -0.039 0.000 0.784 498 E CA 0.780 57.151 56.400 -0.048 0.000 1.183 498 E CB -1.144 28.533 29.700 -0.037 0.000 1.601 498 E HN 0.367 nan 8.360 nan 0.000 0.441 499 V N -1.953 117.909 119.914 -0.087 0.000 2.591 499 V HA 0.019 4.132 4.120 -0.013 0.000 0.249 499 V C 1.026 177.171 176.094 0.085 0.000 1.053 499 V CA 1.461 63.741 62.300 -0.032 0.000 1.068 499 V CB 0.035 31.762 31.823 -0.159 0.000 0.689 499 V HN 0.209 nan 8.190 nan 0.000 0.462 500 D N 1.258 121.692 120.400 0.057 0.000 2.374 500 D HA 0.236 4.868 4.640 -0.013 0.000 0.240 500 D C 0.791 177.130 176.300 0.065 0.000 1.229 500 D CA -0.015 54.028 54.000 0.072 0.000 0.895 500 D CB 0.530 41.336 40.800 0.011 0.000 1.046 500 D HN 0.367 nan 8.370 nan 0.000 0.498 501 R N 2.300 122.793 120.500 -0.012 0.000 2.552 501 R HA 0.290 4.622 4.340 -0.013 0.000 0.314 501 R C 1.336 177.283 176.300 -0.588 0.000 1.041 501 R CA 0.105 56.142 56.100 -0.105 0.000 1.076 501 R CB 0.693 30.995 30.300 0.003 0.000 1.290 501 R HN 0.663 nan 8.270 nan 0.000 0.563 502 G N 1.735 109.878 108.800 -1.095 0.000 4.886 502 G HA2 -0.378 3.575 3.960 -0.013 0.000 0.305 502 G HA3 -0.378 3.575 3.960 -0.013 0.000 0.305 502 G C 0.684 175.497 174.900 -0.146 0.000 1.483 502 G CA 0.405 44.570 45.100 -1.558 0.000 1.029 502 G HN 0.346 nan 8.290 nan 0.000 0.746 503 D N 2.721 123.152 120.400 0.052 0.000 2.310 503 D HA 0.120 4.752 4.640 -0.013 0.000 0.212 503 D C 1.022 177.428 176.300 0.177 0.000 0.965 503 D CA 1.371 55.493 54.000 0.203 0.000 0.879 503 D CB 0.173 41.050 40.800 0.128 0.000 0.921 503 D HN 0.667 nan 8.370 nan 0.000 0.510 504 E N -0.865 119.422 120.200 0.146 0.000 2.314 504 E HA 0.455 4.797 4.350 -0.013 0.000 0.272 504 E C -0.956 175.769 176.600 0.209 0.000 0.884 504 E CA -0.768 55.696 56.400 0.107 0.000 0.753 504 E CB 2.484 32.187 29.700 0.005 0.000 1.213 504 E HN -0.073 nan 8.360 nan 0.000 0.432 505 F N -2.004 118.012 119.950 0.109 0.000 2.668 505 F HA 0.534 5.053 4.527 -0.014 0.000 0.309 505 F C -0.927 174.986 175.800 0.189 0.000 1.117 505 F CA -0.959 57.100 58.000 0.099 0.000 0.951 505 F CB 1.268 40.292 39.000 0.040 0.000 1.323 505 F HN 0.071 nan 8.300 nan 0.000 0.451 506 T N 2.266 117.074 114.554 0.424 0.000 2.733 506 T HA 0.268 4.611 4.350 -0.013 0.000 0.294 506 T C -1.357 173.678 174.700 0.558 0.000 0.956 506 T CA -0.167 62.189 62.100 0.428 0.000 0.987 506 T CB 0.144 69.316 68.868 0.508 0.000 0.920 506 T HN 0.589 nan 8.240 nan 0.000 0.470 507 Y N 2.772 123.286 120.300 0.357 0.000 2.310 507 Y HA 0.432 4.974 4.550 -0.012 0.000 0.326 507 Y C 0.392 176.454 175.900 0.269 0.000 1.151 507 Y CA -0.430 57.881 58.100 0.352 0.000 1.195 507 Y CB 1.008 39.649 38.460 0.303 0.000 1.210 507 Y HN 0.520 nan 8.280 nan 0.000 0.483 508 T N 5.098 119.473 114.554 -0.297 0.000 2.829 508 T HA 0.476 4.818 4.350 -0.013 0.000 0.282 508 T C 0.285 174.835 174.700 -0.251 0.000 0.990 508 T CA -0.299 61.664 62.100 -0.229 0.000 1.028 508 T CB 1.021 69.753 68.868 -0.227 0.000 0.951 508 T HN 0.964 nan 8.240 nan 0.000 0.460 509 G N 1.892 110.747 108.800 0.091 0.000 2.667 509 G HA2 0.453 4.406 3.960 -0.013 0.000 0.250 509 G HA3 0.453 4.406 3.960 -0.013 0.000 0.250 509 G C 0.185 175.112 174.900 0.045 0.000 1.212 509 G CA -0.529 44.685 45.100 0.190 0.000 0.874 509 G HN 0.818 nan 8.290 nan 0.000 0.561 510 S N -1.256 114.482 115.700 0.063 0.000 2.747 510 S HA 0.922 5.385 4.470 -0.013 0.000 0.300 510 S C 0.401 175.024 174.600 0.039 0.000 1.121 510 S CA 0.248 58.462 58.200 0.024 0.000 0.995 510 S CB 1.515 64.726 63.200 0.018 0.000 1.113 510 S HN 2.534 nan 8.310 nan 0.000 0.547 511 G N -0.701 108.103 108.800 0.006 0.000 2.566 511 G HA2 0.405 4.357 3.960 -0.013 0.000 0.599 511 G HA3 0.405 4.357 3.960 -0.013 0.000 0.599 511 G C 0.613 175.492 174.900 -0.035 0.000 1.292 511 G CA 0.234 45.331 45.100 -0.005 0.000 0.922 511 G HN 2.469 nan 8.290 nan 0.000 0.514 512 G N -2.544 106.217 108.800 -0.065 0.000 2.143 512 G HA2 0.161 4.114 3.960 -0.013 0.000 0.248 512 G HA3 0.161 4.114 3.960 -0.013 0.000 0.248 512 G C 1.372 176.160 174.900 -0.186 0.000 0.991 512 G CA 1.935 46.948 45.100 -0.146 0.000 0.689 512 G HN 2.253 nan 8.290 nan 0.000 0.522 513 K N -0.454 119.871 120.400 -0.126 0.000 2.262 513 K HA 0.350 4.662 4.320 -0.013 0.000 0.200 513 K C 1.179 177.712 176.600 -0.112 0.000 1.049 513 K CA 1.354 57.571 56.287 -0.116 0.000 0.979 513 K CB -0.293 32.161 32.500 -0.077 0.000 0.773 513 K HN 1.350 nan 8.250 nan 0.000 0.474 523 A N 0.841 123.589 122.820 -0.119 0.000 1.881 523 A HA 0.593 4.905 4.320 -0.013 0.000 0.210 523 A C -0.801 176.672 177.584 -0.185 0.000 1.239 523 A CA 1.034 53.006 52.037 -0.108 0.000 0.629 523 A CB -1.083 17.866 19.000 -0.085 0.000 0.906 523 A HN 0.535 nan 8.150 nan 0.000 0.460 524 P HA 0.393 nan 4.420 nan 0.000 0.276 524 P C 0.012 177.105 177.300 -0.345 0.000 1.252 524 P CA -0.003 62.877 63.100 -0.368 0.000 0.802 524 P CB 1.320 32.719 31.700 -0.502 0.000 1.035 525 S N -1.173 114.208 115.700 -0.530 0.000 2.578 525 S HA 0.541 5.004 4.470 -0.013 0.000 0.228 525 S C 0.204 174.078 174.600 -1.210 0.000 1.022 525 S CA -0.088 57.737 58.200 -0.625 0.000 0.967 525 S CB 0.458 63.491 63.200 -0.277 0.000 0.914 525 S HN 0.677 nan 8.310 nan 0.000 0.515 526 A N 1.068 123.092 122.820 -1.326 0.000 2.606 526 A HA 0.590 4.903 4.320 -0.013 0.000 0.293 526 A C -1.886 175.412 177.584 -0.476 0.000 1.082 526 A CA -0.789 50.708 52.037 -0.900 0.000 0.685 526 A CB 0.770 19.559 19.000 -0.352 0.000 1.284 526 A HN 0.045 nan 8.150 nan 0.000 0.408 527 D N 1.977 122.363 120.400 -0.023 0.000 2.493 527 D HA 0.148 4.780 4.640 -0.013 0.000 0.240 527 D C 0.283 176.623 176.300 0.067 0.000 1.142 527 D CA 0.795 54.870 54.000 0.124 0.000 0.872 527 D CB 0.609 41.499 40.800 0.150 0.000 1.173 527 D HN 0.474 nan 8.370 nan 0.000 0.467 528 Q N 0.597 120.457 119.800 0.099 0.000 2.421 528 Q HA 0.235 4.567 4.340 -0.013 0.000 0.255 528 Q C 0.362 176.559 176.000 0.327 0.000 1.013 528 Q CA 0.165 56.082 55.803 0.190 0.000 0.895 528 Q CB 0.686 29.589 28.738 0.274 0.000 1.271 528 Q HN 0.508 nan 8.270 nan 0.000 0.460 529 T N -1.658 113.077 114.554 0.302 0.000 2.924 529 T HA 0.413 4.756 4.350 -0.013 0.000 0.291 529 T C -0.331 174.426 174.700 0.094 0.000 1.045 529 T CA -0.956 61.317 62.100 0.289 0.000 1.015 529 T CB 0.843 69.790 68.868 0.132 0.000 1.103 529 T HN 0.354 nan 8.240 nan 0.000 0.496 530 L N 3.358 124.534 121.223 -0.078 0.000 2.437 530 L HA 0.348 4.681 4.340 -0.013 0.000 0.243 530 L C 0.518 177.271 176.870 -0.195 0.000 1.346 530 L CA 0.481 55.070 54.840 -0.418 0.000 1.233 530 L CB -1.446 40.260 42.059 -0.588 0.000 1.436 530 L HN 1.106 nan 8.230 nan 0.000 0.416 531 T N -1.925 112.555 114.554 -0.124 0.000 2.831 531 T HA 0.555 4.897 4.350 -0.013 0.000 0.287 531 T C 0.437 175.092 174.700 -0.075 0.000 1.070 531 T CA -0.248 61.807 62.100 -0.076 0.000 1.010 531 T CB 1.498 70.348 68.868 -0.029 0.000 1.264 531 T HN 0.276 nan 8.240 nan 0.000 0.532 532 N N -0.540 118.125 118.700 -0.058 0.000 1.149 532 N HA -0.249 4.483 4.740 -0.013 0.000 0.118 532 N C 1.169 176.633 175.510 -0.077 0.000 0.756 532 N CA 1.864 54.883 53.050 -0.052 0.000 0.861 532 N CB -0.831 37.638 38.487 -0.030 0.000 1.099 532 N HN 0.679 nan 8.380 nan 0.000 0.597 533 M N 0.260 119.823 119.600 -0.062 0.000 2.319 533 M HA 0.039 4.511 4.480 -0.013 0.000 0.265 533 M C 1.362 177.593 176.300 -0.116 0.000 1.068 533 M CA 1.247 56.496 55.300 -0.085 0.000 1.118 533 M CB -1.550 31.028 32.600 -0.037 0.000 1.395 533 M HN 0.377 nan 8.290 nan 0.000 0.435 534 N N 0.463 119.114 118.700 -0.082 0.000 2.120 534 N HA -0.152 4.580 4.740 -0.013 0.000 0.188 534 N C 1.783 177.182 175.510 -0.185 0.000 1.024 534 N CA 1.103 54.107 53.050 -0.077 0.000 0.852 534 N CB -0.428 38.019 38.487 -0.066 0.000 1.003 534 N HN 0.406 nan 8.380 nan 0.000 0.424 535 R N 0.705 121.080 120.500 -0.208 0.000 2.066 535 R HA 0.004 4.337 4.340 -0.013 0.000 0.232 535 R C 2.031 178.202 176.300 -0.216 0.000 1.131 535 R CA 1.300 57.260 56.100 -0.233 0.000 0.955 535 R CB -0.250 29.950 30.300 -0.167 0.000 0.851 535 R HN 0.179 nan 8.270 nan 0.000 0.432 536 A N 1.226 123.930 122.820 -0.194 0.000 1.892 536 A HA -0.220 4.092 4.320 -0.013 0.000 0.218 536 A C 2.049 179.493 177.584 -0.234 0.000 1.188 536 A CA 1.552 53.462 52.037 -0.211 0.000 0.631 536 A CB -0.738 18.116 19.000 -0.243 0.000 0.822 536 A HN 0.389 nan 8.150 nan 0.000 0.447 537 L N -0.474 120.579 121.223 -0.283 0.000 2.093 537 L HA -0.022 4.310 4.340 -0.013 0.000 0.208 537 L C 2.716 179.436 176.870 -0.249 0.000 1.085 537 L CA 2.074 56.711 54.840 -0.337 0.000 0.755 537 L CB -0.736 40.946 42.059 -0.628 0.000 0.904 537 L HN 0.360 nan 8.230 nan 0.000 0.435 538 A N -0.754 121.901 122.820 -0.275 0.000 1.972 538 A HA -0.173 4.140 4.320 -0.013 0.000 0.219 538 A C 2.257 179.664 177.584 -0.296 0.000 1.169 538 A CA 1.782 53.485 52.037 -0.556 0.000 0.635 538 A CB -0.861 17.534 19.000 -1.008 0.000 0.810 538 A HN 0.488 nan 8.150 nan 0.000 0.446 539 L N -0.233 120.878 121.223 -0.188 0.000 2.191 539 L HA -0.200 4.132 4.340 -0.013 0.000 0.212 539 L C 2.194 179.041 176.870 -0.040 0.000 1.103 539 L CA 1.087 55.876 54.840 -0.085 0.000 0.769 539 L CB -0.573 41.440 42.059 -0.076 0.000 0.908 539 L HN 0.519 nan 8.230 nan 0.000 0.438 540 N N -0.888 117.784 118.700 -0.046 0.000 2.289 540 N HA -0.140 4.592 4.740 -0.013 0.000 0.184 540 N C 0.918 176.453 175.510 0.042 0.000 1.016 540 N CA 0.357 53.400 53.050 -0.012 0.000 0.872 540 N CB -0.016 38.468 38.487 -0.004 0.000 0.973 540 N HN 0.303 nan 8.380 nan 0.000 0.433 541 C N 2.099 121.458 119.300 0.098 0.000 2.642 541 C HA -0.042 4.410 4.460 -0.013 0.000 0.420 541 C C 0.890 175.962 174.990 0.136 0.000 1.349 541 C CA -0.378 58.752 59.018 0.187 0.000 1.821 541 C CB -0.238 27.722 27.740 0.367 0.000 2.637 541 C HN 0.335 nan 8.230 nan 0.000 0.605 542 D N 2.823 123.298 120.400 0.125 0.000 2.767 542 D HA 0.476 5.108 4.640 -0.013 0.000 0.231 542 D C -0.036 176.318 176.300 0.091 0.000 1.105 542 D CA 0.500 54.548 54.000 0.080 0.000 1.024 542 D CB -0.367 40.467 40.800 0.057 0.000 1.123 542 D HN 0.823 nan 8.370 nan 0.000 0.470 543 A N 1.906 124.789 122.820 0.106 0.000 2.605 543 A HA 0.568 4.881 4.320 -0.013 0.000 0.294 543 A C -2.686 174.962 177.584 0.106 0.000 1.062 543 A CA -1.244 50.853 52.037 0.099 0.000 0.682 543 A CB 0.900 19.964 19.000 0.107 0.000 1.278 543 A HN 0.224 nan 8.150 nan 0.000 0.410 544 P HA 0.292 nan 4.420 nan 0.000 0.269 544 P C -0.419 176.953 177.300 0.121 0.000 1.209 544 P CA -0.222 62.925 63.100 0.078 0.000 0.776 544 P CB 0.375 32.108 31.700 0.055 0.000 0.876 545 L N 2.806 124.096 121.223 0.112 0.000 2.499 545 L HA 0.134 4.466 4.340 -0.013 0.000 0.273 545 L C 0.333 177.288 176.870 0.142 0.000 1.195 545 L CA 1.039 55.967 54.840 0.146 0.000 0.882 545 L CB -0.504 41.588 42.059 0.055 0.000 1.133 545 L HN 0.353 nan 8.230 nan 0.000 0.483 546 D N 3.294 123.821 120.400 0.212 0.000 2.476 546 D HA 0.124 4.756 4.640 -0.013 0.000 0.251 546 D C -0.301 176.143 176.300 0.240 0.000 1.291 546 D CA -0.290 53.809 54.000 0.166 0.000 0.939 546 D CB 1.294 42.157 40.800 0.105 0.000 1.221 546 D HN 0.664 nan 8.370 nan 0.000 0.567 547 D N 2.632 123.153 120.400 0.202 0.000 2.328 547 D HA -0.014 4.619 4.640 -0.013 0.000 0.221 547 D C 0.705 177.269 176.300 0.440 0.000 1.072 547 D CA 0.064 54.233 54.000 0.282 0.000 0.850 547 D CB 0.642 41.533 40.800 0.152 0.000 0.922 547 D HN 0.131 nan 8.370 nan 0.000 0.516 548 K N 0.234 120.821 120.400 0.313 0.000 2.286 548 K HA 0.233 4.545 4.320 -0.013 0.000 0.203 548 K C 1.917 178.614 176.600 0.162 0.000 1.078 548 K CA 0.634 57.044 56.287 0.207 0.000 0.957 548 K CB 0.630 33.202 32.500 0.120 0.000 1.018 548 K HN 0.352 nan 8.250 nan 0.000 0.484 549 I N -2.993 117.675 120.570 0.163 0.000 4.240 549 I HA 0.375 4.537 4.170 -0.013 0.000 0.331 549 I C 0.654 176.849 176.117 0.129 0.000 1.381 549 I CA -0.170 61.188 61.300 0.097 0.000 1.136 549 I CB 0.659 38.684 38.000 0.041 0.000 1.137 549 I HN 0.121 nan 8.210 nan 0.000 0.411 550 G N 2.041 110.989 108.800 0.247 0.000 2.645 550 G HA2 0.124 4.076 3.960 -0.013 0.000 0.239 550 G HA3 0.124 4.076 3.960 -0.013 0.000 0.239 550 G C -0.437 174.264 174.900 -0.331 0.000 1.331 550 G CA -0.099 44.997 45.100 -0.008 0.000 0.890 550 G HN 1.252 nan 8.290 nan 0.000 0.572 551 A N -0.898 121.442 122.820 -0.800 0.000 2.587 551 A HA 0.843 5.155 4.320 -0.013 0.000 0.293 551 A C -0.523 176.896 177.584 -0.275 0.000 1.087 551 A CA 0.664 52.449 52.037 -0.420 0.000 0.692 551 A CB 1.902 20.737 19.000 -0.275 0.000 1.291 551 A HN 1.227 nan 8.150 nan 0.000 0.407 552 E N 0.551 120.697 120.200 -0.090 0.000 2.199 552 E HA 0.556 4.898 4.350 -0.013 0.000 0.269 552 E C -0.129 176.502 176.600 0.052 0.000 0.899 552 E CA -0.518 55.882 56.400 -0.002 0.000 0.772 552 E CB 1.475 31.171 29.700 -0.008 0.000 1.155 552 E HN 0.813 nan 8.360 nan 0.000 0.408 553 S N 2.240 118.008 115.700 0.112 0.000 2.562 553 S HA 0.212 4.675 4.470 -0.013 0.000 0.281 553 S C 1.217 175.884 174.600 0.112 0.000 1.333 553 S CA 0.106 58.386 58.200 0.133 0.000 1.052 553 S CB 1.631 64.950 63.200 0.199 0.000 0.884 553 S HN 0.714 nan 8.310 nan 0.000 0.506 554 R N 1.856 122.406 120.500 0.083 0.000 2.073 554 R HA 0.100 4.433 4.340 -0.013 0.000 0.229 554 R C 0.922 177.266 176.300 0.073 0.000 1.120 554 R CA 1.639 57.778 56.100 0.064 0.000 0.967 554 R CB -1.290 29.034 30.300 0.039 0.000 0.862 554 R HN 0.824 nan 8.270 nan 0.000 0.436 555 N N 0.144 118.882 118.700 0.063 0.000 2.609 555 N HA 0.077 4.810 4.740 -0.013 0.000 0.268 555 N C 0.550 176.067 175.510 0.012 0.000 1.106 555 N CA -0.767 52.293 53.050 0.016 0.000 0.823 555 N CB 0.257 38.714 38.487 -0.052 0.000 1.263 555 N HN 0.485 nan 8.380 nan 0.000 0.533 556 W N 3.605 124.915 121.300 0.017 0.000 2.364 556 W HA -0.063 4.591 4.660 -0.011 0.000 0.281 556 W C 0.423 176.951 176.519 0.016 0.000 1.219 556 W CA 0.318 57.679 57.345 0.026 0.000 1.220 556 W CB -0.276 29.203 29.460 0.031 0.000 1.127 556 W HN 0.396 nan 8.180 nan 0.000 0.556 557 R N 0.883 120.886 120.500 -0.829 0.000 2.235 557 R HA 0.043 4.376 4.340 -0.013 0.000 0.213 557 R C 2.392 178.494 176.300 -0.331 0.000 1.059 557 R CA 1.076 56.695 56.100 -0.802 0.000 0.997 557 R CB -0.288 29.448 30.300 -0.940 0.000 0.884 557 R HN 0.193 nan 8.270 nan 0.000 0.462 558 A N 0.682 123.374 122.820 -0.213 0.000 2.275 558 A HA 0.195 4.508 4.320 -0.013 0.000 0.212 558 A C 1.083 178.620 177.584 -0.077 0.000 1.201 558 A CA 0.211 52.172 52.037 -0.126 0.000 0.843 558 A CB 0.047 18.988 19.000 -0.098 0.000 0.873 558 A HN 0.299 nan 8.150 nan 0.000 0.492 559 G N -0.106 108.672 108.800 -0.037 0.000 2.653 559 G HA2 0.382 4.335 3.960 -0.013 0.000 0.265 559 G HA3 0.382 4.335 3.960 -0.013 0.000 0.265 559 G C -0.196 174.667 174.900 -0.061 0.000 1.237 559 G CA -0.658 44.437 45.100 -0.009 0.000 0.946 559 G HN 0.421 nan 8.290 nan 0.000 0.522 560 K N 1.516 121.861 120.400 -0.091 0.000 2.298 560 K HA 0.242 4.555 4.320 -0.013 0.000 0.280 560 K C -2.182 174.390 176.600 -0.046 0.000 1.032 560 K CA -1.236 54.927 56.287 -0.205 0.000 0.958 560 K CB 1.217 33.499 32.500 -0.365 0.000 0.978 560 K HN 0.279 nan 8.250 nan 0.000 0.472 561 P HA 0.050 nan 4.420 nan 0.000 0.275 561 P C -0.766 176.676 177.300 0.236 0.000 1.227 561 P CA -0.305 62.876 63.100 0.134 0.000 0.781 561 P CB 0.851 32.632 31.700 0.135 0.000 0.906 562 V N 4.332 124.386 119.914 0.233 0.000 2.487 562 V HA 0.352 4.464 4.120 -0.013 0.000 0.298 562 V C 0.735 177.007 176.094 0.297 0.000 1.028 562 V CA -0.838 61.597 62.300 0.227 0.000 0.860 562 V CB 1.531 33.431 31.823 0.127 0.000 0.991 562 V HN 0.443 nan 8.190 nan 0.000 0.427 563 R N 2.725 123.417 120.500 0.319 0.000 2.347 563 R HA 0.513 4.846 4.340 -0.013 0.000 0.304 563 R C -0.883 175.617 176.300 0.333 0.000 1.072 563 R CA -0.251 56.108 56.100 0.431 0.000 0.980 563 R CB 1.236 31.799 30.300 0.438 0.000 0.986 563 R HN 0.517 nan 8.270 nan 0.000 0.448 564 V N 5.758 125.867 119.914 0.325 0.000 2.384 564 V HA 0.323 4.436 4.120 -0.013 0.000 0.287 564 V C -0.019 176.168 176.094 0.154 0.000 1.020 564 V CA -0.625 61.742 62.300 0.113 0.000 0.850 564 V CB 1.674 33.411 31.823 -0.143 0.000 0.987 564 V HN 0.604 nan 8.190 nan 0.000 0.436 565 I N 5.471 126.092 120.570 0.085 0.000 2.362 565 I HA 0.488 4.650 4.170 -0.013 0.000 0.289 565 I C 0.311 176.440 176.117 0.019 0.000 0.994 565 I CA -0.421 60.956 61.300 0.129 0.000 1.158 565 I CB 1.737 39.801 38.000 0.106 0.000 1.315 565 I HN 0.503 nan 8.210 nan 0.000 0.451 566 R N 3.342 123.886 120.500 0.073 0.000 2.265 566 R HA 0.346 4.678 4.340 -0.013 0.000 0.319 566 R C -0.021 176.332 176.300 0.088 0.000 1.006 566 R CA -0.291 55.827 56.100 0.029 0.000 0.880 566 R CB 1.824 32.156 30.300 0.054 0.000 1.077 566 R HN 0.627 nan 8.270 nan 0.000 0.454 567 S N 2.745 118.468 115.700 0.038 0.000 2.541 567 S HA 0.099 4.561 4.470 -0.013 0.000 0.283 567 S C 1.153 175.784 174.600 0.051 0.000 1.196 567 S CA -0.869 57.376 58.200 0.075 0.000 1.062 567 S CB 0.516 63.707 63.200 -0.015 0.000 1.009 567 S HN 0.577 nan 8.310 nan 0.000 0.502 568 F N 3.594 123.563 119.950 0.031 0.000 2.346 568 F HA 0.033 4.553 4.527 -0.012 0.000 0.301 568 F C 1.549 177.355 175.800 0.011 0.000 1.070 568 F CA 0.985 58.996 58.000 0.019 0.000 1.407 568 F CB -0.381 38.627 39.000 0.014 0.000 1.072 568 F HN 0.570 nan 8.300 nan 0.000 0.543 569 K N 0.755 120.649 120.400 -0.843 0.000 2.362 569 K HA 0.025 4.338 4.320 -0.013 0.000 0.200 569 K C 2.021 178.433 176.600 -0.312 0.000 1.046 569 K CA 0.819 56.670 56.287 -0.728 0.000 0.952 569 K CB -0.427 31.731 32.500 -0.570 0.000 0.753 569 K HN 0.499 nan 8.250 nan 0.000 0.466 570 G N 1.346 110.029 108.800 -0.196 0.000 3.284 570 G HA2 -0.097 3.855 3.960 -0.013 0.000 0.236 570 G HA3 -0.097 3.855 3.960 -0.013 0.000 0.236 570 G C 1.105 175.964 174.900 -0.069 0.000 1.158 570 G CA -0.400 44.632 45.100 -0.112 0.000 0.774 570 G HN 0.265 nan 8.290 nan 0.000 0.545 571 R N 0.485 120.956 120.500 -0.049 0.000 2.189 571 R HA 0.071 4.404 4.340 -0.013 0.000 0.223 571 R C 1.629 177.918 176.300 -0.017 0.000 1.092 571 R CA 0.970 57.068 56.100 -0.004 0.000 0.989 571 R CB -0.226 30.111 30.300 0.062 0.000 0.876 571 R HN 0.178 nan 8.270 nan 0.000 0.457 572 K N 1.055 121.437 120.400 -0.029 0.000 2.305 572 K HA 0.083 4.395 4.320 -0.013 0.000 0.199 572 K C 1.907 178.483 176.600 -0.039 0.000 1.047 572 K CA 1.167 57.438 56.287 -0.028 0.000 0.976 572 K CB 0.224 32.709 32.500 -0.024 0.000 0.765 572 K HN 0.442 nan 8.250 nan 0.000 0.474 573 I N -3.823 116.718 120.570 -0.048 0.000 4.227 573 I HA 0.202 4.365 4.170 -0.013 0.000 0.334 573 I C 0.179 176.263 176.117 -0.055 0.000 1.341 573 I CA -0.411 60.857 61.300 -0.054 0.000 1.123 573 I CB 1.150 39.115 38.000 -0.059 0.000 1.097 573 I HN -0.200 nan 8.210 nan 0.000 0.399 574 S N 1.984 117.652 115.700 -0.053 0.000 2.672 574 S HA 0.326 4.789 4.470 -0.013 0.000 0.291 574 S C 0.617 175.160 174.600 -0.095 0.000 1.145 574 S CA -0.753 57.421 58.200 -0.044 0.000 1.013 574 S CB 1.390 64.583 63.200 -0.012 0.000 1.017 574 S HN 0.439 nan 8.310 nan 0.000 0.487 575 K N 3.054 123.326 120.400 -0.212 0.000 2.515 575 K HA -0.021 4.292 4.320 -0.013 0.000 0.196 575 K C 0.243 176.543 176.600 -0.500 0.000 1.038 575 K CA 1.219 57.283 56.287 -0.371 0.000 0.967 575 K CB -0.302 31.909 32.500 -0.482 0.000 0.780 575 K HN 0.656 nan 8.250 nan 0.000 0.483 576 Y N 1.303 121.500 120.300 -0.173 0.000 2.497 576 Y HA 0.312 4.854 4.550 -0.014 0.000 0.265 576 Y C 1.204 177.072 175.900 -0.054 0.000 1.111 576 Y CA -0.352 57.620 58.100 -0.214 0.000 1.288 576 Y CB 0.106 38.284 38.460 -0.470 0.000 1.082 576 Y HN 0.085 nan 8.280 nan 0.000 0.536 577 A N 2.948 125.808 122.820 0.066 0.000 2.498 577 A HA 0.228 4.541 4.320 -0.013 0.000 0.239 577 A C -2.083 175.562 177.584 0.102 0.000 1.068 577 A CA -1.140 50.941 52.037 0.072 0.000 0.766 577 A CB -0.504 18.512 19.000 0.025 0.000 1.003 577 A HN 0.028 nan 8.150 nan 0.000 0.497 578 P HA 0.138 nan 4.420 nan 0.000 0.272 578 P C -0.037 177.344 177.300 0.135 0.000 1.240 578 P CA -0.049 63.131 63.100 0.133 0.000 0.791 578 P CB 0.698 32.485 31.700 0.144 0.000 0.978 579 E N -0.253 120.006 120.200 0.099 0.000 2.371 579 E HA -0.015 4.327 4.350 -0.013 0.000 0.194 579 E C 0.083 176.742 176.600 0.098 0.000 1.012 579 E CA 0.737 57.195 56.400 0.097 0.000 0.860 579 E CB 0.310 30.038 29.700 0.048 0.000 0.811 579 E HN 0.562 nan 8.360 nan 0.000 0.502 580 E N -0.856 119.371 120.200 0.045 0.000 2.356 580 E HA 0.432 4.775 4.350 -0.013 0.000 0.275 580 E C -0.004 176.555 176.600 -0.067 0.000 0.904 580 E CA -0.320 56.009 56.400 -0.119 0.000 0.757 580 E CB 2.201 31.803 29.700 -0.164 0.000 1.232 580 E HN 0.132 nan 8.360 nan 0.000 0.442 581 G N 2.557 111.217 108.800 -0.233 0.000 2.566 581 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.280 581 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.280 581 G C -0.583 174.453 174.900 0.226 0.000 1.225 581 G CA 0.100 45.176 45.100 -0.039 0.000 0.966 581 G HN 0.583 nan 8.290 nan 0.000 0.560 582 N N -0.497 118.345 118.700 0.237 0.000 2.260 582 N HA 0.643 5.375 4.740 -0.013 0.000 0.293 582 N C -0.422 175.306 175.510 0.364 0.000 1.058 582 N CA -0.680 52.561 53.050 0.320 0.000 0.824 582 N CB 2.182 40.887 38.487 0.364 0.000 1.551 582 N HN 0.722 nan 8.380 nan 0.000 0.475 583 R N 1.661 122.356 120.500 0.326 0.000 2.575 583 R HA 0.302 4.634 4.340 -0.013 0.000 0.293 583 R C -1.586 174.952 176.300 0.398 0.000 0.983 583 R CA -0.708 55.571 56.100 0.298 0.000 0.887 583 R CB 1.083 31.496 30.300 0.188 0.000 1.184 583 R HN 0.623 nan 8.270 nan 0.000 0.445 584 Y N 4.235 124.737 120.300 0.338 0.000 2.486 584 Y HA 0.165 4.707 4.550 -0.013 0.000 0.348 584 Y C -0.195 175.843 175.900 0.231 0.000 1.000 584 Y CA -0.100 58.199 58.100 0.332 0.000 1.253 584 Y CB 1.018 39.740 38.460 0.437 0.000 1.140 584 Y HN 0.667 nan 8.280 nan 0.000 0.526 585 D N 4.074 124.354 120.400 -0.199 0.000 2.349 585 D HA 0.280 4.912 4.640 -0.013 0.000 0.214 585 D C 1.055 177.182 176.300 -0.289 0.000 1.063 585 D CA 1.183 55.103 54.000 -0.133 0.000 0.847 585 D CB 0.394 41.335 40.800 0.235 0.000 0.933 585 D HN 0.905 nan 8.370 nan 0.000 0.513 586 G N 0.440 108.748 108.800 -0.821 0.000 2.466 586 G HA2 -0.172 3.780 3.960 -0.013 0.000 0.316 586 G HA3 -0.172 3.780 3.960 -0.013 0.000 0.316 586 G C -0.900 174.063 174.900 0.105 0.000 1.270 586 G CA -0.914 43.892 45.100 -0.490 0.000 0.982 586 G HN 0.059 nan 8.290 nan 0.000 0.506 587 I N 0.940 121.605 120.570 0.157 0.000 2.428 587 I HA 0.610 4.772 4.170 -0.013 0.000 0.289 587 I C 0.129 176.363 176.117 0.196 0.000 1.019 587 I CA -0.057 61.394 61.300 0.252 0.000 1.351 587 I CB 0.732 38.840 38.000 0.182 0.000 1.412 587 I HN 0.487 nan 8.210 nan 0.000 0.513 588 Y N 5.035 125.429 120.300 0.156 0.000 2.598 588 Y HA 0.621 5.163 4.550 -0.013 0.000 0.340 588 Y C -0.102 175.885 175.900 0.146 0.000 1.038 588 Y CA -1.065 57.127 58.100 0.153 0.000 1.100 588 Y CB 1.771 40.310 38.460 0.132 0.000 1.281 588 Y HN 0.272 nan 8.280 nan 0.000 0.488 589 K N 1.186 121.780 120.400 0.324 0.000 2.371 589 K HA 0.443 4.755 4.320 -0.013 0.000 0.251 589 K C -1.482 175.259 176.600 0.235 0.000 0.934 589 K CA -0.953 55.505 56.287 0.285 0.000 0.798 589 K CB 2.627 35.376 32.500 0.415 0.000 1.204 589 K HN 0.357 nan 8.250 nan 0.000 0.427 590 V N 3.468 123.497 119.914 0.193 0.000 2.381 590 V HA -0.022 4.091 4.120 -0.013 0.000 0.257 590 V C 1.666 177.912 176.094 0.253 0.000 1.057 590 V CA -0.042 62.379 62.300 0.201 0.000 1.013 590 V CB 0.399 32.347 31.823 0.209 0.000 1.069 590 V HN 0.576 nan 8.190 nan 0.000 0.484 591 V N 4.553 124.588 119.914 0.202 0.000 2.270 591 V HA -0.069 4.043 4.120 -0.013 0.000 0.245 591 V C 0.864 177.083 176.094 0.208 0.000 1.043 591 V CA 1.907 64.309 62.300 0.169 0.000 1.014 591 V CB -0.574 31.227 31.823 -0.036 0.000 0.645 591 V HN 1.047 nan 8.190 nan 0.000 0.447 592 K N -0.207 120.354 120.400 0.268 0.000 2.597 592 K HA 0.506 4.818 4.320 -0.013 0.000 0.282 592 K C -1.607 175.281 176.600 0.480 0.000 0.975 592 K CA -0.902 55.560 56.287 0.292 0.000 0.867 592 K CB 1.831 34.437 32.500 0.176 0.000 1.465 592 K HN 0.189 nan 8.250 nan 0.000 0.417 593 Y N -1.483 119.001 120.300 0.307 0.000 2.553 593 Y HA 0.863 5.405 4.550 -0.013 0.000 0.347 593 Y C -1.555 174.573 175.900 0.380 0.000 1.019 593 Y CA -1.080 57.107 58.100 0.145 0.000 1.032 593 Y CB 1.572 39.911 38.460 -0.202 0.000 1.284 593 Y HN 0.926 nan 8.280 nan 0.000 0.466 594 W N 1.444 122.827 121.300 0.139 0.000 3.363 594 W HA 0.831 5.482 4.660 -0.015 0.000 0.306 594 W C -3.553 172.874 176.519 -0.153 0.000 1.253 594 W CA -2.403 54.964 57.345 0.037 0.000 1.195 594 W CB 1.245 30.663 29.460 -0.069 0.000 1.366 594 W HN 0.450 nan 8.180 nan 0.000 0.551 595 P HA 0.310 nan 4.420 nan 0.000 0.286 595 P C -1.177 175.934 177.300 -0.315 0.000 1.261 595 P CA -0.085 62.512 63.100 -0.838 0.000 0.821 595 P CB 2.074 33.146 31.700 -1.046 0.000 1.013 596 E N 1.602 121.594 120.200 -0.347 0.000 2.331 596 E HA 0.516 4.859 4.350 -0.013 0.000 0.275 596 E C -1.216 175.263 176.600 -0.201 0.000 0.895 596 E CA -1.072 55.230 56.400 -0.162 0.000 0.753 596 E CB 1.039 30.727 29.700 -0.020 0.000 1.216 596 E HN 0.079 nan 8.360 nan 0.000 0.434 597 I N 2.185 122.664 120.570 -0.152 0.000 2.416 597 I HA 0.078 4.241 4.170 -0.013 0.000 0.288 597 I C 0.592 176.597 176.117 -0.186 0.000 1.051 597 I CA 0.127 61.332 61.300 -0.158 0.000 1.375 597 I CB 1.470 39.387 38.000 -0.138 0.000 1.407 597 I HN 0.561 nan 8.210 nan 0.000 0.516 598 S N 3.822 119.359 115.700 -0.273 0.000 2.533 598 S HA 0.049 4.511 4.470 -0.013 0.000 0.282 598 S C 1.334 175.739 174.600 -0.326 0.000 1.304 598 S CA 0.015 57.980 58.200 -0.391 0.000 1.063 598 S CB 0.443 63.080 63.200 -0.938 0.000 0.881 598 S HN 0.754 nan 8.310 nan 0.000 0.493 599 S N 2.984 118.560 115.700 -0.207 0.000 2.527 599 S HA -0.019 4.444 4.470 -0.013 0.000 0.222 599 S C 1.513 176.038 174.600 -0.126 0.000 0.985 599 S CA 0.542 58.657 58.200 -0.142 0.000 0.921 599 S CB -0.270 62.882 63.200 -0.080 0.000 0.772 599 S HN 0.855 nan 8.310 nan 0.000 0.529 600 S N 1.274 116.888 115.700 -0.144 0.000 2.511 600 S HA 0.111 4.574 4.470 -0.013 0.000 0.214 600 S C 1.368 175.971 174.600 0.005 0.000 0.997 600 S CA 0.124 58.293 58.200 -0.052 0.000 0.908 600 S CB -0.647 62.561 63.200 0.013 0.000 0.803 600 S HN 0.920 nan 8.310 nan 0.000 0.504 601 H N -1.615 117.444 119.070 -0.018 0.000 3.771 601 H HA 0.372 4.923 4.556 -0.009 0.000 0.260 601 H C 1.294 176.505 175.328 -0.196 0.000 1.158 601 H CA 0.285 56.325 56.048 -0.013 0.000 1.170 601 H CB 0.057 29.891 29.762 0.120 0.000 1.539 601 H HN 0.498 nan 8.280 nan 0.000 0.634 602 G N 1.176 109.780 108.800 -0.326 0.000 2.143 602 G HA2 -0.265 3.688 3.960 -0.013 0.000 0.248 602 G HA3 -0.265 3.688 3.960 -0.013 0.000 0.248 602 G C -0.571 174.015 174.900 -0.524 0.000 0.991 602 G CA 0.384 45.238 45.100 -0.410 0.000 0.689 602 G HN 0.313 nan 8.290 nan 0.000 0.522 603 F N -0.718 119.262 119.950 0.050 0.000 2.507 603 F HA 0.679 5.201 4.527 -0.009 0.000 0.327 603 F C 0.646 176.435 175.800 -0.019 0.000 1.068 603 F CA -1.330 56.715 58.000 0.076 0.000 0.965 603 F CB 1.523 40.635 39.000 0.186 0.000 1.192 603 F HN 0.097 nan 8.300 nan 0.000 0.476 604 L N 2.897 124.205 121.223 0.142 0.000 2.453 604 L HA 0.503 4.835 4.340 -0.013 0.000 0.272 604 L C -1.069 175.741 176.870 -0.100 0.000 1.182 604 L CA -0.093 54.702 54.840 -0.075 0.000 0.858 604 L CB 0.443 42.415 42.059 -0.145 0.000 1.120 604 L HN 0.393 nan 8.230 nan 0.000 0.474 605 V N 4.250 124.017 119.914 -0.245 0.000 2.588 605 V HA 0.305 4.417 4.120 -0.013 0.000 0.304 605 V C -0.977 174.863 176.094 -0.424 0.000 1.042 605 V CA -0.528 61.641 62.300 -0.218 0.000 0.877 605 V CB 1.739 33.468 31.823 -0.157 0.000 0.996 605 V HN 0.736 nan 8.190 nan 0.000 0.425 606 W N 4.687 125.875 121.300 -0.186 0.000 2.316 606 W HA 0.611 5.266 4.660 -0.007 0.000 0.311 606 W C 0.484 176.711 176.519 -0.487 0.000 1.217 606 W CA -0.449 56.697 57.345 -0.332 0.000 1.199 606 W CB 0.807 30.132 29.460 -0.225 0.000 1.202 606 W HN 0.263 nan 8.180 nan 0.000 0.528 607 R N 3.024 123.138 120.500 -0.644 0.000 2.711 607 R HA 0.507 4.840 4.340 -0.013 0.000 0.284 607 R C -1.523 174.224 176.300 -0.922 0.000 0.968 607 R CA -1.418 54.176 56.100 -0.843 0.000 0.924 607 R CB 1.671 31.092 30.300 -1.464 0.000 1.162 607 R HN 0.525 nan 8.270 nan 0.000 0.465 608 Y N 0.922 121.064 120.300 -0.264 0.000 2.406 608 Y HA 0.347 4.891 4.550 -0.011 0.000 0.340 608 Y C -0.218 175.728 175.900 0.077 0.000 0.975 608 Y CA -1.149 56.953 58.100 0.004 0.000 1.056 608 Y CB 1.981 40.513 38.460 0.120 0.000 1.210 608 Y HN 0.314 nan 8.280 nan 0.000 0.448 609 L N 4.633 126.067 121.223 0.352 0.000 2.257 609 L HA 0.533 4.866 4.340 -0.013 0.000 0.290 609 L C -1.491 175.407 176.870 0.047 0.000 1.044 609 L CA -0.407 54.572 54.840 0.233 0.000 0.810 609 L CB 0.263 42.504 42.059 0.304 0.000 1.193 609 L HN 0.536 nan 8.230 nan 0.000 0.425 610 L N 5.785 126.872 121.223 -0.227 0.000 2.317 610 L HA 0.608 4.941 4.340 -0.013 0.000 0.281 610 L C -0.059 176.711 176.870 -0.167 0.000 1.024 610 L CA -0.071 54.584 54.840 -0.308 0.000 0.810 610 L CB 1.506 43.072 42.059 -0.821 0.000 1.240 610 L HN 0.593 nan 8.230 nan 0.000 0.427 611 R N 2.349 122.851 120.500 0.002 0.000 2.621 611 R HA 0.484 4.817 4.340 -0.013 0.000 0.292 611 R C -0.554 175.701 176.300 -0.075 0.000 0.969 611 R CA -0.918 55.126 56.100 -0.095 0.000 0.887 611 R CB 1.386 31.365 30.300 -0.535 0.000 1.180 611 R HN 0.574 nan 8.270 nan 0.000 0.450 612 R N 1.975 122.253 120.500 -0.369 0.000 2.489 612 R HA -0.022 4.311 4.340 -0.013 0.000 0.287 612 R C -1.009 175.230 176.300 -0.102 0.000 1.053 612 R CA 0.550 56.222 56.100 -0.712 0.000 1.036 612 R CB 0.458 30.346 30.300 -0.686 0.000 0.966 612 R HN 0.517 nan 8.270 nan 0.000 0.432 613 D N 2.658 123.015 120.400 -0.072 0.000 2.586 613 D HA 0.176 4.808 4.640 -0.013 0.000 0.254 613 D C -1.914 174.376 176.300 -0.017 0.000 1.248 613 D CA -0.323 53.709 54.000 0.054 0.000 0.843 613 D CB 0.470 41.332 40.800 0.103 0.000 1.332 613 D HN 0.368 nan 8.370 nan 0.000 0.523 614 D N 2.066 122.441 120.400 -0.041 0.000 2.990 614 D HA 0.101 4.734 4.640 -0.013 0.000 0.227 614 D C 0.860 177.140 176.300 -0.034 0.000 1.249 614 D CA -0.594 53.386 54.000 -0.033 0.000 0.891 614 D CB 2.630 43.396 40.800 -0.057 0.000 1.647 614 D HN 0.073 nan 8.370 nan 0.000 0.530 615 V N 2.987 122.892 119.914 -0.014 0.000 2.490 615 V HA -0.130 3.983 4.120 -0.013 0.000 0.250 615 V C 0.713 176.793 176.094 -0.023 0.000 1.061 615 V CA 1.505 63.796 62.300 -0.014 0.000 1.064 615 V CB -0.225 31.597 31.823 -0.001 0.000 0.670 615 V HN 0.487 nan 8.190 nan 0.000 0.461 616 E N 0.923 121.109 120.200 -0.022 0.000 2.290 616 E HA 0.180 4.523 4.350 -0.013 0.000 0.277 616 E C -2.334 174.213 176.600 -0.090 0.000 1.035 616 E CA -1.814 54.564 56.400 -0.037 0.000 0.873 616 E CB 0.555 30.249 29.700 -0.009 0.000 1.029 616 E HN 0.324 nan 8.360 nan 0.000 0.419 617 P HA -0.079 nan 4.420 nan 0.000 0.265 617 P C -0.915 176.224 177.300 -0.267 0.000 1.187 617 P CA 0.155 63.162 63.100 -0.156 0.000 0.766 617 P CB 0.556 32.184 31.700 -0.120 0.000 0.820 618 A N 5.973 128.533 122.820 -0.432 0.000 2.462 618 A HA 0.235 4.547 4.320 -0.013 0.000 0.243 618 A C -1.276 175.825 177.584 -0.805 0.000 1.076 618 A CA -0.812 50.731 52.037 -0.823 0.000 0.773 618 A CB -0.746 17.421 19.000 -1.389 0.000 1.010 618 A HN 0.424 nan 8.150 nan 0.000 0.493 619 P HA -0.146 nan 4.420 nan 0.000 0.219 619 P C 0.926 178.171 177.300 -0.093 0.000 1.146 619 P CA 1.808 64.759 63.100 -0.248 0.000 0.808 619 P CB -0.054 31.617 31.700 -0.049 0.000 0.779 620 W N -0.190 121.172 121.300 0.103 0.000 2.770 620 W HA 0.118 4.772 4.660 -0.011 0.000 0.256 620 W C 0.528 177.098 176.519 0.085 0.000 1.291 620 W CA 0.438 57.849 57.345 0.110 0.000 1.396 620 W CB -2.115 27.466 29.460 0.202 0.000 1.114 620 W HN -0.185 nan 8.180 nan 0.000 0.637 621 T N -1.419 113.050 114.554 -0.140 0.000 2.860 621 T HA 0.225 4.568 4.350 -0.013 0.000 0.299 621 T C 1.159 175.857 174.700 -0.002 0.000 1.045 621 T CA 0.145 62.230 62.100 -0.024 0.000 1.071 621 T CB 1.681 70.479 68.868 -0.117 0.000 0.985 621 T HN 0.092 nan 8.240 nan 0.000 0.537 622 S N 1.400 117.116 115.700 0.026 0.000 2.374 622 S HA -0.151 4.312 4.470 -0.013 0.000 0.227 622 S C 1.982 176.577 174.600 -0.008 0.000 1.037 622 S CA 1.762 59.972 58.200 0.017 0.000 1.024 622 S CB -0.535 62.679 63.200 0.023 0.000 0.861 622 S HN 0.865 nan 8.310 nan 0.000 0.456 623 E N 0.907 121.094 120.200 -0.023 0.000 2.058 623 E HA -0.044 4.299 4.350 -0.013 0.000 0.194 623 E C 2.308 178.876 176.600 -0.053 0.000 0.997 623 E CA 1.146 57.525 56.400 -0.035 0.000 0.801 623 E CB -0.879 28.797 29.700 -0.040 0.000 0.746 623 E HN 0.509 nan 8.360 nan 0.000 0.450 624 G N 0.657 109.404 108.800 -0.088 0.000 2.421 624 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.216 624 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.216 624 G C 1.661 176.525 174.900 -0.060 0.000 1.171 624 G CA 0.917 45.953 45.100 -0.108 0.000 0.775 624 G HN 0.183 nan 8.290 nan 0.000 0.543 625 I N 0.567 121.116 120.570 -0.034 0.000 2.163 625 I HA -0.180 3.982 4.170 -0.013 0.000 0.243 625 I C 2.796 178.906 176.117 -0.011 0.000 1.085 625 I CA 1.456 62.751 61.300 -0.009 0.000 1.347 625 I CB -0.252 37.756 38.000 0.013 0.000 1.044 625 I HN 0.245 nan 8.210 nan 0.000 0.408 626 E N 0.179 120.371 120.200 -0.012 0.000 2.110 626 E HA -0.257 4.085 4.350 -0.013 0.000 0.193 626 E C 2.291 178.883 176.600 -0.014 0.000 0.988 626 E CA 0.961 57.355 56.400 -0.010 0.000 0.804 626 E CB -0.115 29.580 29.700 -0.008 0.000 0.745 626 E HN 0.337 nan 8.360 nan 0.000 0.458 627 R N 0.457 120.944 120.500 -0.021 0.000 2.075 627 R HA -0.083 4.249 4.340 -0.013 0.000 0.232 627 R C 2.364 178.652 176.300 -0.020 0.000 1.126 627 R CA 1.505 57.593 56.100 -0.021 0.000 0.963 627 R CB -0.014 30.270 30.300 -0.027 0.000 0.858 627 R HN -0.016 nan 8.270 nan 0.000 0.435 628 S N 0.406 116.091 115.700 -0.024 0.000 2.368 628 S HA -0.178 4.285 4.470 -0.013 0.000 0.225 628 S C 1.781 176.367 174.600 -0.023 0.000 1.030 628 S CA 1.503 59.688 58.200 -0.025 0.000 0.999 628 S CB -0.283 62.901 63.200 -0.026 0.000 0.844 628 S HN 0.411 nan 8.310 nan 0.000 0.459 629 R N 1.329 121.819 120.500 -0.017 0.000 2.081 629 R HA -0.013 4.319 4.340 -0.013 0.000 0.235 629 R C 2.395 178.687 176.300 -0.014 0.000 1.131 629 R CA 1.450 57.541 56.100 -0.014 0.000 0.960 629 R CB -0.211 30.083 30.300 -0.009 0.000 0.856 629 R HN 0.234 nan 8.270 nan 0.000 0.436 630 R N -0.107 120.386 120.500 -0.013 0.000 2.092 630 R HA -0.065 4.268 4.340 -0.013 0.000 0.231 630 R C 1.807 178.100 176.300 -0.012 0.000 1.119 630 R CA 1.211 57.304 56.100 -0.011 0.000 0.970 630 R CB -0.027 30.267 30.300 -0.009 0.000 0.864 630 R HN 0.235 nan 8.270 nan 0.000 0.440 631 L N -0.237 120.978 121.223 -0.015 0.000 2.446 631 L HA 0.068 4.400 4.340 -0.013 0.000 0.219 631 L C 0.564 177.420 176.870 -0.023 0.000 1.116 631 L CA 0.489 55.319 54.840 -0.016 0.000 0.844 631 L CB -0.001 42.049 42.059 -0.015 0.000 0.970 631 L HN 0.308 nan 8.230 nan 0.000 0.457 632 C N 0.000 119.284 119.300 -0.027 0.000 2.653 632 C HA 0.000 4.452 4.460 -0.013 0.000 0.325 632 C CA 0.000 58.998 59.018 -0.033 0.000 1.963 632 C CB 0.000 27.725 27.740 -0.026 0.000 2.134 632 C HN 0.000 nan 8.230 nan 0.000 0.568