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 1q3e_1_A DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPADFRQK IHDYYEHRYQ GKMFDEDSIL DATA SEQUENCE GELNGPLREE IVNFNCRKLV ASMPLFANAD PNFVTAMLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTXGNKEM KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPMMR RAFETVAIDR LDR 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 0.000 176.302 176.300 0.004 0.000 2.045 443 D CA 0.000 54.007 54.000 0.011 0.000 0.868 443 D CB 0.000 40.804 40.800 0.008 0.000 0.688 444 S N -0.543 115.165 115.700 0.013 0.000 2.474 444 S HA -0.148 4.321 4.470 -0.002 0.000 0.235 444 S C 1.958 176.543 174.600 -0.026 0.000 0.997 444 S CA 1.502 59.706 58.200 0.005 0.000 0.949 444 S CB -0.360 62.853 63.200 0.023 0.000 0.766 444 S HN 0.267 nan 8.310 nan 0.000 0.517 445 S N 2.013 117.683 115.700 -0.050 0.000 2.395 445 S HA 0.088 4.557 4.470 -0.002 0.000 0.225 445 S C 1.991 176.471 174.600 -0.201 0.000 1.027 445 S CA 0.094 58.161 58.200 -0.222 0.000 0.965 445 S CB -0.424 62.592 63.200 -0.307 0.000 0.812 445 S HN 0.522 nan 8.310 nan 0.000 0.482 446 R N 1.072 121.513 120.500 -0.099 0.000 2.073 446 R HA 0.052 4.391 4.340 -0.002 0.000 0.229 446 R C 3.111 179.424 176.300 0.020 0.000 1.120 446 R CA 1.252 57.322 56.100 -0.050 0.000 0.967 446 R CB -0.606 29.669 30.300 -0.041 0.000 0.862 446 R HN 0.591 nan 8.270 nan 0.000 0.436 447 R N 1.341 121.841 120.500 -0.001 0.000 2.091 447 R HA -0.205 4.133 4.340 -0.002 0.000 0.238 447 R C 1.869 178.171 176.300 0.003 0.000 1.136 447 R CA 1.976 58.081 56.100 0.009 0.000 0.959 447 R CB -1.334 nan 30.300 nan 0.000 0.856 447 R HN 0.420 nan 8.270 nan 0.000 0.437 448 Q N -1.593 118.193 119.800 -0.022 0.000 2.124 448 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 448 Q C 2.073 178.051 176.000 -0.037 0.000 0.977 448 Q CA 2.059 57.836 55.803 -0.043 0.000 0.850 448 Q CB -0.305 28.388 28.738 -0.075 0.000 0.901 448 Q HN 0.806 nan 8.270 nan 0.000 0.429 449 Y N 0.621 120.839 120.300 -0.137 0.000 2.089 449 Y HA -0.269 4.280 4.550 -0.002 0.000 0.282 449 Y C 2.309 178.179 175.900 -0.050 0.000 1.139 449 Y CA 1.889 59.919 58.100 -0.116 0.000 1.123 449 Y CB -0.116 38.272 38.460 -0.120 0.000 0.980 449 Y HN 0.130 nan 8.280 nan 0.000 0.493 450 Q N 0.702 120.588 119.800 0.144 0.000 2.077 450 Q HA -0.250 4.089 4.340 -0.002 0.000 0.206 450 Q C 2.063 178.047 176.000 -0.026 0.000 0.989 450 Q CA 2.349 58.200 55.803 0.079 0.000 0.853 450 Q CB -0.461 28.341 28.738 0.107 0.000 0.907 450 Q HN 0.713 nan 8.270 nan 0.000 0.418 451 E N 0.375 120.551 120.200 -0.040 0.000 2.072 451 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 451 E C 2.013 178.543 176.600 -0.116 0.000 0.985 451 E CA 0.919 57.282 56.400 -0.062 0.000 0.801 451 E CB -0.036 29.636 29.700 -0.047 0.000 0.750 451 E HN 0.036 nan 8.360 nan 0.000 0.452 452 K N 0.742 121.047 120.400 -0.158 0.000 2.057 452 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 452 K C 1.866 178.280 176.600 -0.310 0.000 1.050 452 K CA 1.109 57.270 56.287 -0.209 0.000 0.935 452 K CB -0.487 31.884 32.500 -0.216 0.000 0.715 452 K HN 0.128 nan 8.250 nan 0.000 0.439 453 Y N 0.835 120.823 120.300 -0.520 0.000 2.352 453 Y HA -0.126 4.422 4.550 -0.002 0.000 0.292 453 Y C 2.085 177.792 175.900 -0.321 0.000 1.136 453 Y CA 2.293 60.036 58.100 -0.595 0.000 1.227 453 Y CB -0.327 37.704 38.460 -0.715 0.000 0.991 453 Y HN 0.138 nan 8.280 nan 0.000 0.545 454 K N -0.047 120.206 120.400 -0.245 0.000 2.148 454 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 454 K C 2.065 178.526 176.600 -0.232 0.000 1.050 454 K CA 1.815 57.984 56.287 -0.196 0.000 0.942 454 K CB -1.641 nan 32.500 nan 0.000 0.724 454 K HN 0.594 nan 8.250 nan 0.000 0.446 455 Q N 0.257 119.922 119.800 -0.225 0.000 2.119 455 Q HA 0.050 4.389 4.340 -0.002 0.000 0.201 455 Q C 2.538 178.427 176.000 -0.186 0.000 0.972 455 Q CA 1.659 57.362 55.803 -0.166 0.000 0.847 455 Q CB -0.865 27.789 28.738 -0.140 0.000 0.903 455 Q HN 0.464 nan 8.270 nan 0.000 0.433 456 V N 1.312 121.004 119.914 -0.370 0.000 2.307 456 V HA -0.299 3.820 4.120 -0.002 0.000 0.245 456 V C 2.360 178.267 176.094 -0.311 0.000 1.045 456 V CA 2.156 64.218 62.300 -0.396 0.000 1.024 456 V CB -0.678 30.692 31.823 -0.754 0.000 0.651 456 V HN 0.746 nan 8.190 nan 0.000 0.449 457 E N -0.139 119.757 120.200 -0.507 0.000 2.097 457 E HA -0.311 4.038 4.350 -0.002 0.000 0.196 457 E C 2.300 178.838 176.600 -0.104 0.000 1.000 457 E CA 1.628 57.855 56.400 -0.288 0.000 0.804 457 E CB -0.198 29.347 29.700 -0.258 0.000 0.740 457 E HN 0.677 nan 8.360 nan 0.000 0.454 458 Q N -0.446 119.302 119.800 -0.086 0.000 2.167 458 Q HA -0.179 4.159 4.340 -0.002 0.000 0.202 458 Q C 1.921 177.951 176.000 0.051 0.000 0.970 458 Q CA 1.243 57.032 55.803 -0.023 0.000 0.855 458 Q CB -0.179 28.530 28.738 -0.047 0.000 0.911 458 Q HN 0.379 nan 8.270 nan 0.000 0.438 459 Y N 0.867 121.143 120.300 -0.040 0.000 2.163 459 Y HA -0.172 4.376 4.550 -0.002 0.000 0.288 459 Y C 1.970 177.956 175.900 0.142 0.000 1.136 459 Y CA 1.543 59.688 58.100 0.074 0.000 1.147 459 Y CB -0.028 38.456 38.460 0.039 0.000 0.987 459 Y HN 0.000 nan 8.280 nan 0.000 0.509 460 M N -0.973 118.738 119.600 0.186 0.000 2.213 460 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 460 M C 2.526 178.819 176.300 -0.011 0.000 1.062 460 M CA 1.750 57.084 55.300 0.058 0.000 1.105 460 M CB -0.477 32.128 32.600 0.008 0.000 1.385 460 M HN 0.331 nan 8.290 nan 0.000 0.417 461 S N 0.372 116.073 115.700 0.001 0.000 2.383 461 S HA -0.128 4.341 4.470 -0.002 0.000 0.227 461 S C 1.727 176.315 174.600 -0.020 0.000 1.026 461 S CA 0.872 59.069 58.200 -0.006 0.000 0.981 461 S CB -0.294 62.910 63.200 0.007 0.000 0.818 461 S HN 0.469 nan 8.310 nan 0.000 0.472 462 F N 2.210 122.035 119.950 -0.208 0.000 2.171 462 F HA 0.000 4.526 4.527 -0.002 0.000 0.300 462 F C 2.068 177.604 175.800 -0.440 0.000 1.090 462 F CA 1.643 59.447 58.000 -0.327 0.000 1.293 462 F CB -0.388 38.359 39.000 -0.421 0.000 1.013 462 F HN 0.373 nan 8.300 nan 0.000 0.486 463 H N 0.794 119.648 119.070 -0.360 0.000 2.524 463 H HA 0.159 4.714 4.556 -0.002 0.000 0.280 463 H C 0.330 175.517 175.328 -0.234 0.000 1.018 463 H CA 0.231 56.044 56.048 -0.392 0.000 1.165 463 H CB -0.216 29.320 29.762 -0.377 0.000 1.411 463 H HN 0.208 nan 8.280 nan 0.000 0.569 464 K N 0.880 121.204 120.400 -0.127 0.000 3.156 464 K HA -0.172 4.147 4.320 -0.002 0.000 0.266 464 K C -0.289 176.312 176.600 0.002 0.000 0.966 464 K CA 0.075 56.324 56.287 -0.064 0.000 0.719 464 K CB -1.593 30.857 32.500 -0.085 0.000 1.333 464 K HN 0.320 nan 8.250 nan 0.000 0.468 465 L N 0.600 121.833 121.223 0.016 0.000 2.456 465 L HA 0.158 4.497 4.340 -0.002 0.000 0.272 465 L C -1.576 175.357 176.870 0.104 0.000 1.189 465 L CA -1.937 52.946 54.840 0.072 0.000 0.846 465 L CB -0.110 41.905 42.059 -0.073 0.000 1.111 465 L HN -0.099 nan 8.230 nan 0.000 0.475 466 P HA -0.007 nan 4.420 nan 0.000 0.268 466 P C 0.240 177.636 177.300 0.160 0.000 1.208 466 P CA 0.017 63.210 63.100 0.154 0.000 0.777 466 P CB 0.779 32.578 31.700 0.165 0.000 0.875 467 A N 2.440 125.328 122.820 0.112 0.000 1.892 467 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 467 A C 2.163 179.830 177.584 0.140 0.000 1.188 467 A CA 2.692 54.791 52.037 0.104 0.000 0.631 467 A CB -2.047 16.997 19.000 0.073 0.000 0.822 467 A HN 0.611 nan 8.150 nan 0.000 0.447 468 D N -1.581 118.906 120.400 0.146 0.000 2.144 468 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 468 D C 1.855 178.309 176.300 0.256 0.000 0.984 468 D CA 1.482 55.578 54.000 0.159 0.000 0.834 468 D CB -0.459 40.407 40.800 0.111 0.000 0.955 468 D HN 0.377 nan 8.370 nan 0.000 0.465 469 F N 1.424 121.421 119.950 0.079 0.000 2.146 469 F HA 0.017 4.543 4.527 -0.001 0.000 0.298 469 F C 2.443 178.323 175.800 0.134 0.000 1.096 469 F CA 1.019 59.075 58.000 0.093 0.000 1.275 469 F CB -0.456 38.590 39.000 0.076 0.000 1.008 469 F HN 0.055 nan 8.300 nan 0.000 0.480 470 R N -0.404 120.228 120.500 0.220 0.000 2.115 470 R HA -0.185 4.154 4.340 -0.002 0.000 0.230 470 R C 2.068 178.515 176.300 0.245 0.000 1.111 470 R CA 1.314 57.494 56.100 0.133 0.000 0.976 470 R CB -0.480 29.877 30.300 0.095 0.000 0.870 470 R HN 0.268 nan 8.270 nan 0.000 0.445 471 Q N 1.523 121.467 119.800 0.240 0.000 2.172 471 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 471 Q C 1.838 178.037 176.000 0.332 0.000 0.964 471 Q CA 1.611 57.562 55.803 0.248 0.000 0.855 471 Q CB 0.048 28.891 28.738 0.174 0.000 0.918 471 Q HN 0.157 nan 8.270 nan 0.000 0.444 472 K N -0.426 120.174 120.400 0.334 0.000 2.025 472 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 472 K C 1.795 178.637 176.600 0.403 0.000 1.049 472 K CA 1.190 57.684 56.287 0.345 0.000 0.933 472 K CB -0.097 32.610 32.500 0.345 0.000 0.714 472 K HN 0.216 nan 8.250 nan 0.000 0.438 473 I N 1.185 121.995 120.570 0.401 0.000 2.226 473 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 473 I C 2.401 178.886 176.117 0.614 0.000 1.100 473 I CA 1.679 63.244 61.300 0.442 0.000 1.374 473 I CB -1.355 36.810 38.000 0.275 0.000 1.057 473 I HN 0.403 nan 8.210 nan 0.000 0.413 474 H N 1.510 120.850 119.070 0.449 0.000 2.319 474 H HA -0.198 4.357 4.556 -0.002 0.000 0.299 474 H C 1.771 177.288 175.328 0.315 0.000 1.092 474 H CA 2.331 58.602 56.048 0.373 0.000 1.302 474 H CB 0.052 29.974 29.762 0.266 0.000 1.373 474 H HN 0.237 nan 8.280 nan 0.000 0.497 475 D N -0.599 120.042 120.400 0.402 0.000 2.144 475 D HA -0.182 4.457 4.640 -0.002 0.000 0.200 475 D C 1.929 178.457 176.300 0.380 0.000 0.978 475 D CA 1.212 55.433 54.000 0.369 0.000 0.833 475 D CB -0.720 40.338 40.800 0.431 0.000 0.961 475 D HN 0.508 nan 8.370 nan 0.000 0.470 476 Y N 0.533 121.009 120.300 0.293 0.000 2.097 476 Y HA -0.328 4.221 4.550 -0.002 0.000 0.282 476 Y C 2.132 178.133 175.900 0.168 0.000 1.152 476 Y CA 1.592 59.819 58.100 0.212 0.000 1.136 476 Y CB -0.721 37.812 38.460 0.122 0.000 0.975 476 Y HN -0.063 nan 8.280 nan 0.000 0.498 477 Y N 0.577 120.956 120.300 0.132 0.000 2.207 477 Y HA -0.248 4.300 4.550 -0.002 0.000 0.287 477 Y C 2.624 178.582 175.900 0.097 0.000 1.156 477 Y CA 2.071 60.263 58.100 0.152 0.000 1.182 477 Y CB -0.465 38.139 38.460 0.241 0.000 0.979 477 Y HN 0.262 nan 8.280 nan 0.000 0.521 478 E N -0.951 119.314 120.200 0.108 0.000 2.031 478 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 478 E C 2.086 178.615 176.600 -0.118 0.000 0.994 478 E CA 1.578 57.951 56.400 -0.044 0.000 0.800 478 E CB -0.187 29.433 29.700 -0.133 0.000 0.752 478 E HN 0.522 nan 8.360 nan 0.000 0.447 479 H N -1.105 117.843 119.070 -0.203 0.000 2.389 479 H HA -0.054 4.501 4.556 -0.002 0.000 0.299 479 H C 2.245 177.413 175.328 -0.267 0.000 1.081 479 H CA 1.434 57.325 56.048 -0.261 0.000 1.345 479 H CB 0.179 29.726 29.762 -0.358 0.000 1.393 479 H HN -0.029 nan 8.280 nan 0.000 0.520 480 R N 0.664 120.957 120.500 -0.344 0.000 2.073 480 R HA -0.105 4.234 4.340 -0.002 0.000 0.229 480 R C 1.018 176.968 176.300 -0.583 0.000 1.120 480 R CA 1.455 57.184 56.100 -0.619 0.000 0.967 480 R CB -0.315 29.193 30.300 -1.319 0.000 0.862 480 R HN 0.257 nan 8.270 nan 0.000 0.436 481 Y N 0.137 120.423 120.300 -0.022 0.000 2.430 481 Y HA 0.316 4.865 4.550 -0.002 0.000 0.248 481 Y C -0.006 175.840 175.900 -0.089 0.000 1.108 481 Y CA -0.178 57.948 58.100 0.044 0.000 1.264 481 Y CB 0.246 38.842 38.460 0.226 0.000 1.172 481 Y HN 0.048 nan 8.280 nan 0.000 0.520 482 Q N 0.180 119.940 119.800 -0.065 0.000 2.453 482 Q HA -0.258 4.081 4.340 -0.002 0.000 0.294 482 Q C 1.284 177.061 176.000 -0.373 0.000 1.295 482 Q CA 0.720 56.408 55.803 -0.193 0.000 0.853 482 Q CB -2.049 26.617 28.738 -0.120 0.000 1.193 482 Q HN 0.773 nan 8.270 nan 0.000 0.461 483 G N -2.254 106.052 108.800 -0.824 0.000 2.168 483 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.257 483 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.257 483 G C 0.039 174.381 174.900 -0.929 0.000 0.997 483 G CA 0.989 45.184 45.100 -1.509 0.000 0.708 483 G HN 0.939 nan 8.290 nan 0.000 0.520 484 K N -0.657 119.453 120.400 -0.484 0.000 2.498 484 K HA 0.925 5.244 4.320 -0.002 0.000 0.254 484 K C -0.620 175.797 176.600 -0.305 0.000 0.933 484 K CA -0.204 55.890 56.287 -0.322 0.000 0.806 484 K CB 1.518 33.856 32.500 -0.270 0.000 1.301 484 K HN 0.581 nan 8.250 nan 0.000 0.432 485 M N 2.469 121.734 119.600 -0.558 0.000 2.324 485 M HA 0.752 5.231 4.480 -0.002 0.000 0.288 485 M C -1.632 174.269 176.300 -0.665 0.000 1.097 485 M CA -0.740 54.277 55.300 -0.471 0.000 0.928 485 M CB 1.828 34.305 32.600 -0.206 0.000 1.648 485 M HN 0.663 nan 8.290 nan 0.000 0.460 486 F N -1.340 118.649 119.950 0.064 0.000 2.588 486 F HA 0.495 5.021 4.527 -0.002 0.000 0.314 486 F C 0.631 176.460 175.800 0.047 0.000 1.069 486 F CA -1.293 56.735 58.000 0.048 0.000 0.931 486 F CB 0.757 39.785 39.000 0.046 0.000 1.260 486 F HN 0.664 nan 8.300 nan 0.000 0.465 487 D N 0.283 120.816 120.400 0.222 0.000 2.671 487 D HA 0.134 4.773 4.640 -0.002 0.000 0.228 487 D C 1.106 177.492 176.300 0.143 0.000 1.102 487 D CA 0.304 54.389 54.000 0.142 0.000 1.044 487 D CB -0.436 40.419 40.800 0.092 0.000 1.113 487 D HN 0.826 nan 8.370 nan 0.000 0.480 488 E N 0.034 120.341 120.200 0.178 0.000 2.086 488 E HA -0.316 4.033 4.350 -0.002 0.000 0.205 488 E C 2.204 178.854 176.600 0.083 0.000 1.027 488 E CA 2.277 58.753 56.400 0.126 0.000 0.830 488 E CB -0.143 29.651 29.700 0.156 0.000 0.751 488 E HN 0.580 nan 8.360 nan 0.000 0.456 489 D N -0.182 120.271 120.400 0.089 0.000 2.133 489 D HA -0.221 4.418 4.640 -0.002 0.000 0.195 489 D C 1.973 178.303 176.300 0.050 0.000 0.997 489 D CA 1.757 55.796 54.000 0.066 0.000 0.840 489 D CB -0.984 39.857 40.800 0.068 0.000 0.947 489 D HN 0.275 nan 8.370 nan 0.000 0.452 490 S N -0.916 114.816 115.700 0.054 0.000 2.368 490 S HA -0.055 4.414 4.470 -0.002 0.000 0.224 490 S C 2.192 176.811 174.600 0.032 0.000 1.029 490 S CA 1.108 59.333 58.200 0.041 0.000 0.988 490 S CB -0.410 62.817 63.200 0.046 0.000 0.838 490 S HN 0.572 nan 8.310 nan 0.000 0.462 491 I N 1.253 121.845 120.570 0.036 0.000 2.142 491 I HA -0.178 3.990 4.170 -0.002 0.000 0.240 491 I C 2.189 178.307 176.117 0.002 0.000 1.078 491 I CA 1.237 62.546 61.300 0.015 0.000 1.343 491 I CB -0.393 37.609 38.000 0.003 0.000 1.046 491 I HN 0.304 nan 8.210 nan 0.000 0.405 492 L N 0.380 121.607 121.223 0.006 0.000 2.201 492 L HA -0.105 4.234 4.340 -0.002 0.000 0.212 492 L C 2.562 179.434 176.870 0.003 0.000 1.105 492 L CA 1.262 56.102 54.840 -0.001 0.000 0.775 492 L CB -0.979 41.083 42.059 0.006 0.000 0.913 492 L HN 0.324 nan 8.230 nan 0.000 0.440 493 G N -0.497 108.310 108.800 0.012 0.000 2.484 493 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.218 493 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.218 493 G C 1.397 176.300 174.900 0.006 0.000 1.130 493 G CA 0.203 45.309 45.100 0.011 0.000 0.784 493 G HN 0.416 nan 8.290 nan 0.000 0.543 494 E N -0.439 119.763 120.200 0.004 0.000 2.299 494 E HA 0.160 4.509 4.350 -0.002 0.000 0.193 494 E C 1.072 177.668 176.600 -0.006 0.000 0.998 494 E CA -0.297 56.103 56.400 0.000 0.000 0.851 494 E CB 0.131 29.832 29.700 0.001 0.000 0.795 494 E HN 0.362 nan 8.360 nan 0.000 0.492 495 L N 1.206 122.423 121.223 -0.010 0.000 2.600 495 L HA 0.175 4.514 4.340 -0.002 0.000 0.221 495 L C 0.786 177.648 176.870 -0.013 0.000 1.197 495 L CA -0.460 54.371 54.840 -0.016 0.000 0.838 495 L CB 0.113 42.158 42.059 -0.023 0.000 1.474 495 L HN 0.135 nan 8.230 nan 0.000 0.514 496 N N -1.739 116.951 118.700 -0.016 0.000 2.619 496 N HA 0.281 5.020 4.740 -0.002 0.000 0.294 496 N C 0.661 176.162 175.510 -0.016 0.000 1.279 496 N CA -0.322 52.720 53.050 -0.014 0.000 0.867 496 N CB 1.561 40.040 38.487 -0.014 0.000 1.329 496 N HN 0.524 nan 8.380 nan 0.000 0.557 497 G N 0.265 109.057 108.800 -0.013 0.000 2.491 497 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.218 497 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.218 497 G C -0.837 174.052 174.900 -0.020 0.000 1.180 497 G CA 1.037 46.128 45.100 -0.015 0.000 0.774 497 G HN 0.491 nan 8.290 nan 0.000 0.562 498 P HA -0.094 nan 4.420 nan 0.000 0.215 498 P C 2.095 179.377 177.300 -0.029 0.000 1.157 498 P CA 0.912 63.999 63.100 -0.022 0.000 0.874 498 P CB -0.152 31.536 31.700 -0.019 0.000 0.790 499 L N -1.384 119.820 121.223 -0.031 0.000 2.056 499 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 499 L C 2.674 179.520 176.870 -0.041 0.000 1.078 499 L CA 1.491 56.308 54.840 -0.040 0.000 0.749 499 L CB -0.641 41.394 42.059 -0.040 0.000 0.901 499 L HN -0.106 nan 8.230 nan 0.000 0.433 500 R N 0.118 120.597 120.500 -0.035 0.000 2.081 500 R HA -0.160 4.178 4.340 -0.002 0.000 0.235 500 R C 2.172 178.446 176.300 -0.043 0.000 1.131 500 R CA 1.434 57.512 56.100 -0.035 0.000 0.960 500 R CB -0.222 30.061 30.300 -0.028 0.000 0.856 500 R HN 0.494 nan 8.270 nan 0.000 0.436 501 E N 0.218 120.392 120.200 -0.043 0.000 2.106 501 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 501 E C 1.843 178.414 176.600 -0.050 0.000 0.984 501 E CA 0.760 57.127 56.400 -0.054 0.000 0.806 501 E CB 0.006 29.678 29.700 -0.047 0.000 0.750 501 E HN 0.395 nan 8.360 nan 0.000 0.458 502 E N 0.839 121.017 120.200 -0.037 0.000 2.106 502 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 502 E C 2.081 178.680 176.600 -0.002 0.000 0.984 502 E CA 0.608 56.994 56.400 -0.024 0.000 0.806 502 E CB 0.075 29.752 29.700 -0.038 0.000 0.750 502 E HN 0.220 nan 8.360 nan 0.000 0.458 503 I N 0.100 120.657 120.570 -0.021 0.000 2.202 503 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 503 I C 2.513 178.640 176.117 0.017 0.000 1.091 503 I CA 0.642 61.942 61.300 -0.000 0.000 1.368 503 I CB -0.256 37.724 38.000 -0.033 0.000 1.058 503 I HN 0.087 nan 8.210 nan 0.000 0.410 504 V N 1.315 121.204 119.914 -0.041 0.000 2.515 504 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 504 V C 2.186 178.205 176.094 -0.126 0.000 1.058 504 V CA 1.970 64.212 62.300 -0.096 0.000 1.064 504 V CB -0.610 31.129 31.823 -0.140 0.000 0.675 504 V HN 0.432 nan 8.190 nan 0.000 0.461 505 N N -0.531 118.115 118.700 -0.090 0.000 2.188 505 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 505 N C 1.731 177.212 175.510 -0.049 0.000 1.018 505 N CA 1.863 54.852 53.050 -0.101 0.000 0.858 505 N CB -0.334 38.115 38.487 -0.063 0.000 0.989 505 N HN 0.595 nan 8.380 nan 0.000 0.426 506 F N 2.560 122.444 119.950 -0.111 0.000 2.113 506 F HA -0.038 4.488 4.527 -0.002 0.000 0.297 506 F C 1.953 177.699 175.800 -0.089 0.000 1.103 506 F CA 1.137 59.084 58.000 -0.089 0.000 1.248 506 F CB -0.326 38.628 39.000 -0.078 0.000 0.999 506 F HN -0.024 nan 8.300 nan 0.000 0.475 507 N N -0.505 118.180 118.700 -0.025 0.000 2.289 507 N HA -0.156 4.583 4.740 -0.002 0.000 0.184 507 N C 1.335 176.747 175.510 -0.162 0.000 1.016 507 N CA 1.442 54.430 53.050 -0.104 0.000 0.872 507 N CB -0.808 37.659 38.487 -0.033 0.000 0.973 507 N HN 0.286 nan 8.380 nan 0.000 0.433 508 C N -0.071 119.109 119.300 -0.200 0.000 2.884 508 C HA 0.336 4.795 4.460 -0.002 0.000 0.287 508 C C 2.437 177.304 174.990 -0.206 0.000 1.310 508 C CA -0.398 58.489 59.018 -0.218 0.000 1.725 508 C CB -1.283 26.235 27.740 -0.371 0.000 2.060 508 C HN 0.486 nan 8.230 nan 0.000 0.618 509 R N 1.660 122.022 120.500 -0.230 0.000 2.096 509 R HA -0.178 4.160 4.340 -0.002 0.000 0.240 509 R C 2.267 178.492 176.300 -0.125 0.000 1.139 509 R CA 2.630 58.613 56.100 -0.195 0.000 0.952 509 R CB -1.201 28.933 30.300 -0.277 0.000 0.854 509 R HN 0.622 nan 8.270 nan 0.000 0.436 510 K N 0.846 121.176 120.400 -0.117 0.000 2.025 510 K HA 0.200 4.519 4.320 -0.002 0.000 0.207 510 K C 2.383 178.993 176.600 0.016 0.000 1.049 510 K CA 1.320 57.579 56.287 -0.045 0.000 0.933 510 K CB -0.886 31.588 32.500 -0.043 0.000 0.714 510 K HN 0.444 nan 8.250 nan 0.000 0.438 511 L N 0.722 121.963 121.223 0.030 0.000 2.013 511 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 511 L C 2.535 179.475 176.870 0.117 0.000 1.073 511 L CA 1.728 56.631 54.840 0.106 0.000 0.753 511 L CB -0.340 41.779 42.059 0.100 0.000 0.890 511 L HN 0.300 nan 8.230 nan 0.000 0.432 512 V N -0.010 119.912 119.914 0.013 0.000 2.261 512 V HA -0.290 3.828 4.120 -0.002 0.000 0.246 512 V C 2.740 178.909 176.094 0.125 0.000 1.047 512 V CA 1.805 64.140 62.300 0.058 0.000 1.015 512 V CB -0.957 30.809 31.823 -0.096 0.000 0.642 512 V HN 0.578 nan 8.190 nan 0.000 0.446 513 A N 0.469 123.324 122.820 0.058 0.000 2.076 513 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 513 A C 2.445 180.076 177.584 0.078 0.000 1.160 513 A CA 2.119 54.191 52.037 0.058 0.000 0.653 513 A CB -0.610 18.403 19.000 0.023 0.000 0.801 513 A HN 0.710 nan 8.150 nan 0.000 0.455 514 S N -1.417 114.343 115.700 0.100 0.000 2.496 514 S HA 0.227 4.696 4.470 -0.002 0.000 0.224 514 S C 0.709 175.385 174.600 0.128 0.000 0.996 514 S CA 0.095 58.359 58.200 0.106 0.000 0.927 514 S CB -0.261 63.011 63.200 0.119 0.000 0.774 514 S HN 0.433 nan 8.310 nan 0.000 0.524 515 M N 1.746 121.450 119.600 0.174 0.000 2.072 515 M HA 0.375 4.854 4.480 -0.002 0.000 0.331 515 M C -2.342 174.024 176.300 0.109 0.000 1.004 515 M CA -2.220 53.181 55.300 0.169 0.000 0.952 515 M CB 1.895 34.663 32.600 0.279 0.000 1.511 515 M HN -0.092 nan 8.290 nan 0.000 0.422 516 P HA -0.191 nan 4.420 nan 0.000 0.218 516 P C 1.462 178.756 177.300 -0.011 0.000 1.146 516 P CA 0.913 64.026 63.100 0.022 0.000 0.813 516 P CB 0.105 31.805 31.700 -0.001 0.000 0.778 517 L N -1.811 119.369 121.223 -0.071 0.000 2.043 517 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 517 L C 1.839 178.593 176.870 -0.194 0.000 1.075 517 L CA 2.190 56.893 54.840 -0.229 0.000 0.752 517 L CB -1.077 40.739 42.059 -0.404 0.000 0.891 517 L HN -0.122 nan 8.230 nan 0.000 0.432 518 F N -0.930 119.082 119.950 0.104 0.000 2.383 518 F HA 0.307 4.833 4.527 -0.002 0.000 0.287 518 F C 2.446 178.273 175.800 0.044 0.000 1.069 518 F CA 0.531 58.579 58.000 0.080 0.000 1.402 518 F CB -1.391 37.612 39.000 0.006 0.000 1.116 518 F HN 0.094 nan 8.300 nan 0.000 0.549 519 A N 0.626 123.573 122.820 0.211 0.000 1.908 519 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 519 A C 1.658 179.290 177.584 0.080 0.000 1.181 519 A CA 2.248 54.356 52.037 0.119 0.000 0.627 519 A CB -1.149 17.903 19.000 0.087 0.000 0.818 519 A HN 0.554 nan 8.150 nan 0.000 0.445 520 N N -0.824 117.913 118.700 0.062 0.000 2.280 520 N HA 0.390 5.129 4.740 -0.002 0.000 0.192 520 N C 0.367 175.893 175.510 0.027 0.000 1.109 520 N CA 0.050 53.119 53.050 0.032 0.000 0.855 520 N CB 0.293 38.784 38.487 0.007 0.000 0.974 520 N HN 0.501 nan 8.380 nan 0.000 0.482 521 A N 0.670 123.529 122.820 0.065 0.000 2.242 521 A HA 0.172 4.491 4.320 -0.002 0.000 0.304 521 A C -0.170 177.459 177.584 0.075 0.000 1.100 521 A CA -0.484 51.588 52.037 0.058 0.000 0.860 521 A CB 0.379 19.472 19.000 0.156 0.000 1.168 521 A HN 0.096 nan 8.150 nan 0.000 0.503 522 D N -0.016 120.413 120.400 0.048 0.000 2.434 522 D HA 0.145 4.784 4.640 -0.002 0.000 0.252 522 D C -1.683 174.656 176.300 0.065 0.000 1.185 522 D CA -1.426 52.606 54.000 0.053 0.000 0.886 522 D CB 0.917 41.750 40.800 0.055 0.000 1.148 522 D HN 0.046 nan 8.370 nan 0.000 0.483 523 P HA -0.121 nan 4.420 nan 0.000 0.218 523 P C 0.592 177.882 177.300 -0.017 0.000 1.146 523 P CA 1.233 64.342 63.100 0.016 0.000 0.813 523 P CB 0.165 31.873 31.700 0.014 0.000 0.778 524 N N -1.979 116.729 118.700 0.013 0.000 2.270 524 N HA -0.119 4.620 4.740 -0.002 0.000 0.181 524 N C 1.487 176.930 175.510 -0.111 0.000 1.016 524 N CA 0.266 53.336 53.050 0.032 0.000 0.870 524 N CB -0.463 38.135 38.487 0.185 0.000 0.979 524 N HN 0.094 nan 8.380 nan 0.000 0.431 525 F N 1.956 121.585 119.950 -0.536 0.000 2.146 525 F HA -0.107 4.419 4.527 -0.002 0.000 0.298 525 F C 1.956 177.568 175.800 -0.312 0.000 1.096 525 F CA 0.898 58.346 58.000 -0.921 0.000 1.275 525 F CB -0.513 37.925 39.000 -0.937 0.000 1.008 525 F HN -0.248 nan 8.300 nan 0.000 0.480 526 V N 0.357 120.072 119.914 -0.332 0.000 2.255 526 V HA -0.351 3.767 4.120 -0.002 0.000 0.247 526 V C 2.385 178.192 176.094 -0.479 0.000 1.051 526 V CA 2.543 64.598 62.300 -0.409 0.000 1.018 526 V CB -1.353 30.352 31.823 -0.197 0.000 0.641 526 V HN 0.457 nan 8.190 nan 0.000 0.445 527 T N 0.390 114.764 114.554 -0.300 0.000 2.720 527 T HA -0.189 4.160 4.350 -0.002 0.000 0.268 527 T C 2.054 176.616 174.700 -0.230 0.000 1.037 527 T CA 1.648 63.606 62.100 -0.236 0.000 1.144 527 T CB -0.489 68.303 68.868 -0.127 0.000 0.864 527 T HN 0.585 nan 8.240 nan 0.000 0.444 528 A N 1.631 124.325 122.820 -0.210 0.000 1.908 528 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 528 A C 2.350 179.804 177.584 -0.218 0.000 1.181 528 A CA 1.392 53.350 52.037 -0.132 0.000 0.627 528 A CB -0.544 18.469 19.000 0.022 0.000 0.818 528 A HN 0.308 nan 8.150 nan 0.000 0.445 529 M N -1.269 118.086 119.600 -0.410 0.000 2.064 529 M HA -0.058 4.420 4.480 -0.002 0.000 0.260 529 M C 2.136 178.213 176.300 -0.372 0.000 1.073 529 M CA 1.186 56.252 55.300 -0.390 0.000 1.124 529 M CB -1.248 31.045 32.600 -0.511 0.000 1.326 529 M HN 0.340 nan 8.290 nan 0.000 0.410 530 L N 0.394 121.314 121.223 -0.504 0.000 2.043 530 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 530 L C 2.501 179.186 176.870 -0.308 0.000 1.075 530 L CA 1.904 56.447 54.840 -0.494 0.000 0.752 530 L CB -1.669 40.085 42.059 -0.508 0.000 0.891 530 L HN 0.335 nan 8.230 nan 0.000 0.432 531 T N -1.531 112.890 114.554 -0.223 0.000 2.929 531 T HA -0.175 4.174 4.350 -0.002 0.000 0.271 531 T C 1.809 176.458 174.700 -0.084 0.000 1.085 531 T CA 1.092 63.114 62.100 -0.130 0.000 1.125 531 T CB -0.038 68.772 68.868 -0.096 0.000 0.874 531 T HN 0.080 nan 8.240 nan 0.000 0.494 532 K N 0.219 120.564 120.400 -0.092 0.000 2.379 532 K HA 0.306 4.625 4.320 -0.002 0.000 0.194 532 K C 0.354 176.951 176.600 -0.004 0.000 1.031 532 K CA -0.013 56.254 56.287 -0.033 0.000 1.037 532 K CB -0.001 32.488 32.500 -0.018 0.000 0.824 532 K HN 0.330 nan 8.250 nan 0.000 0.516 533 L N 1.141 122.338 121.223 -0.043 0.000 2.439 533 L HA 0.249 4.588 4.340 -0.002 0.000 0.269 533 L C 0.416 177.397 176.870 0.185 0.000 1.179 533 L CA -0.215 54.656 54.840 0.052 0.000 0.828 533 L CB 0.385 42.385 42.059 -0.098 0.000 1.106 533 L HN -0.024 nan 8.230 nan 0.000 0.467 534 K N 3.160 123.732 120.400 0.286 0.000 2.450 534 K HA 0.386 4.704 4.320 -0.002 0.000 0.257 534 K C -1.020 175.809 176.600 0.381 0.000 0.953 534 K CA -0.642 55.818 56.287 0.289 0.000 0.844 534 K CB 1.265 33.869 32.500 0.173 0.000 1.103 534 K HN 0.388 nan 8.250 nan 0.000 0.429 535 F N 2.410 122.486 119.950 0.211 0.000 2.495 535 F HA 0.368 4.894 4.527 -0.002 0.000 0.365 535 F C 0.268 176.054 175.800 -0.023 0.000 1.090 535 F CA 0.096 58.053 58.000 -0.072 0.000 1.235 535 F CB 0.645 39.577 39.000 -0.112 0.000 1.119 535 F HN 0.700 nan 8.300 nan 0.000 0.562 536 E N 3.768 123.527 120.200 -0.735 0.000 2.356 536 E HA 0.522 4.871 4.350 -0.002 0.000 0.275 536 E C -1.572 174.607 176.600 -0.701 0.000 0.904 536 E CA -1.073 55.010 56.400 -0.529 0.000 0.757 536 E CB 2.672 32.334 29.700 -0.063 0.000 1.232 536 E HN 0.331 nan 8.360 nan 0.000 0.442 537 V N 2.988 122.573 119.914 -0.548 0.000 2.448 537 V HA 0.469 4.588 4.120 -0.002 0.000 0.295 537 V C -1.080 174.848 176.094 -0.277 0.000 1.025 537 V CA -0.615 61.504 62.300 -0.302 0.000 0.859 537 V CB 0.706 32.384 31.823 -0.241 0.000 0.988 537 V HN 0.514 nan 8.190 nan 0.000 0.431 538 F N 2.326 122.261 119.950 -0.025 0.000 2.522 538 F HA 0.597 5.123 4.527 -0.002 0.000 0.324 538 F C 0.486 176.167 175.800 -0.198 0.000 1.077 538 F CA -0.560 57.397 58.000 -0.071 0.000 0.944 538 F CB 1.861 40.792 39.000 -0.114 0.000 1.175 538 F HN 0.392 nan 8.300 nan 0.000 0.468 539 Q N 2.416 122.130 119.800 -0.144 0.000 2.215 539 Q HA 0.388 4.727 4.340 -0.002 0.000 0.256 539 Q C -2.495 173.264 176.000 -0.403 0.000 0.972 539 Q CA -2.200 53.259 55.803 -0.572 0.000 0.889 539 Q CB 1.137 29.629 28.738 -0.410 0.000 1.281 539 Q HN 0.233 nan 8.270 nan 0.000 0.456 540 P HA -0.127 nan 4.420 nan 0.000 0.260 540 P C 0.398 177.578 177.300 -0.200 0.000 1.172 540 P CA 1.584 64.517 63.100 -0.279 0.000 0.760 540 P CB 0.197 31.763 31.700 -0.224 0.000 0.773 541 G N 2.326 111.007 108.800 -0.199 0.000 2.217 541 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.246 541 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.246 541 G C 0.000 174.766 174.900 -0.224 0.000 0.990 541 G CA -0.291 44.688 45.100 -0.201 0.000 0.627 541 G HN 0.491 nan 8.290 nan 0.000 0.522 542 D N 0.160 120.461 120.400 -0.165 0.000 2.458 542 D HA 0.331 4.970 4.640 -0.002 0.000 0.243 542 D C 0.152 176.343 176.300 -0.181 0.000 1.146 542 D CA 0.187 54.147 54.000 -0.068 0.000 0.877 542 D CB 0.214 41.074 40.800 0.100 0.000 1.176 542 D HN 0.256 nan 8.370 nan 0.000 0.461 543 Y N 2.298 122.566 120.300 -0.055 0.000 2.539 543 Y HA 0.106 4.655 4.550 -0.002 0.000 0.352 543 Y C 1.461 177.287 175.900 -0.123 0.000 1.004 543 Y CA -0.223 57.817 58.100 -0.099 0.000 1.278 543 Y CB 0.209 38.628 38.460 -0.068 0.000 1.136 543 Y HN 0.367 nan 8.280 nan 0.000 0.528 544 I N 2.793 123.224 120.570 -0.232 0.000 2.333 544 I HA -0.097 4.072 4.170 -0.002 0.000 0.246 544 I C 0.337 176.339 176.117 -0.191 0.000 1.106 544 I CA 1.096 62.113 61.300 -0.471 0.000 1.411 544 I CB 0.163 37.637 38.000 -0.877 0.000 1.082 544 I HN 0.357 nan 8.210 nan 0.000 0.420 545 I N 0.512 121.028 120.570 -0.091 0.000 2.533 545 I HA 0.317 4.486 4.170 -0.002 0.000 0.290 545 I C -0.471 175.697 176.117 0.085 0.000 1.056 545 I CA -0.550 60.768 61.300 0.030 0.000 1.057 545 I CB 2.095 40.126 38.000 0.051 0.000 1.240 545 I HN -0.022 nan 8.210 nan 0.000 0.423 546 R N 4.329 124.870 120.500 0.069 0.000 2.338 546 R HA 0.276 4.615 4.340 -0.002 0.000 0.317 546 R C -0.169 176.136 176.300 0.008 0.000 0.968 546 R CA -0.772 55.343 56.100 0.025 0.000 0.849 546 R CB 1.678 31.944 30.300 -0.058 0.000 1.128 546 R HN 0.509 nan 8.270 nan 0.000 0.448 547 E N 1.236 121.437 120.200 0.002 0.000 2.413 547 E HA -0.037 4.312 4.350 -0.002 0.000 0.263 547 E C 0.717 177.309 176.600 -0.014 0.000 1.015 547 E CA 1.372 57.770 56.400 -0.003 0.000 0.916 547 E CB 0.795 30.492 29.700 -0.005 0.000 0.947 547 E HN 0.847 nan 8.360 nan 0.000 0.440 548 G N 3.242 112.038 108.800 -0.006 0.000 2.199 548 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.254 548 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.254 548 G C 0.481 175.377 174.900 -0.007 0.000 0.982 548 G CA 0.760 45.855 45.100 -0.009 0.000 0.632 548 G HN 0.793 nan 8.290 nan 0.000 0.529 549 T N -0.862 113.691 114.554 -0.002 0.000 2.902 549 T HA 0.700 5.049 4.350 -0.002 0.000 0.280 549 T C 0.678 175.384 174.700 0.011 0.000 0.992 549 T CA -0.759 61.343 62.100 0.003 0.000 1.015 549 T CB 1.709 70.581 68.868 0.006 0.000 1.044 549 T HN 0.507 nan 8.240 nan 0.000 0.520 550 I N 1.771 122.348 120.570 0.011 0.000 2.452 550 I HA 0.326 4.494 4.170 -0.002 0.000 0.287 550 I C 1.235 177.363 176.117 0.017 0.000 1.079 550 I CA -0.373 60.934 61.300 0.012 0.000 1.387 550 I CB 0.252 38.258 38.000 0.010 0.000 1.404 550 I HN 0.885 nan 8.210 nan 0.000 0.522 551 G N 4.022 112.829 108.800 0.013 0.000 2.339 551 G HA2 0.472 4.431 3.960 -0.002 0.000 0.287 551 G HA3 0.472 4.431 3.960 -0.002 0.000 0.287 551 G C 0.338 175.231 174.900 -0.012 0.000 1.163 551 G CA -0.362 44.747 45.100 0.014 0.000 0.872 551 G HN 0.750 nan 8.290 nan 0.000 0.464 552 K N -0.417 119.977 120.400 -0.011 0.000 2.536 552 K HA 0.731 5.050 4.320 -0.002 0.000 0.203 552 K C 0.527 177.081 176.600 -0.076 0.000 1.063 552 K CA 0.815 57.082 56.287 -0.033 0.000 1.063 552 K CB 0.025 32.522 32.500 -0.005 0.000 0.843 552 K HN 1.254 nan 8.250 nan 0.000 0.521 553 K N 0.238 120.568 120.400 -0.117 0.000 2.597 553 K HA 0.842 5.161 4.320 -0.002 0.000 0.282 553 K C -0.660 175.729 176.600 -0.352 0.000 0.975 553 K CA -0.162 55.975 56.287 -0.251 0.000 0.867 553 K CB 0.803 33.131 32.500 -0.287 0.000 1.465 553 K HN 0.791 nan 8.250 nan 0.000 0.417 554 M N -0.424 118.860 119.600 -0.528 0.000 2.727 554 M HA 0.944 5.422 4.480 -0.002 0.000 0.300 554 M C -1.322 174.473 176.300 -0.841 0.000 1.246 554 M CA -0.923 54.059 55.300 -0.529 0.000 0.835 554 M CB 2.038 34.334 32.600 -0.507 0.000 1.755 554 M HN 0.604 nan 8.290 nan 0.000 0.473 555 Y N -0.105 119.776 120.300 -0.698 0.000 2.492 555 Y HA 0.665 5.215 4.550 -0.001 0.000 0.346 555 Y C -1.547 173.917 175.900 -0.727 0.000 0.997 555 Y CA -0.822 56.885 58.100 -0.655 0.000 1.025 555 Y CB 1.888 39.793 38.460 -0.925 0.000 1.263 555 Y HN 0.557 nan 8.280 nan 0.000 0.454 556 F N 3.042 123.056 119.950 0.106 0.000 2.444 556 F HA 0.537 5.063 4.527 -0.002 0.000 0.342 556 F C -0.055 175.909 175.800 0.273 0.000 1.121 556 F CA -0.820 57.331 58.000 0.252 0.000 0.997 556 F CB 1.068 40.277 39.000 0.348 0.000 1.130 556 F HN 0.229 nan 8.300 nan 0.000 0.454 557 I N 3.936 124.742 120.570 0.394 0.000 2.363 557 I HA 0.069 4.238 4.170 -0.002 0.000 0.292 557 I C 1.131 177.463 176.117 0.359 0.000 1.075 557 I CA -0.066 61.437 61.300 0.338 0.000 1.333 557 I CB 1.076 39.244 38.000 0.280 0.000 1.415 557 I HN 0.718 nan 8.210 nan 0.000 0.502 558 Q N 4.056 124.076 119.800 0.366 0.000 2.061 558 Q HA -0.037 4.301 4.340 -0.002 0.000 0.195 558 Q C -0.060 176.151 176.000 0.352 0.000 0.967 558 Q CA 1.455 57.480 55.803 0.371 0.000 0.829 558 Q CB 0.384 29.353 28.738 0.384 0.000 0.900 558 Q HN 0.667 nan 8.270 nan 0.000 0.450 559 H N -1.958 117.231 119.070 0.198 0.000 3.087 559 H HA 0.493 5.048 4.556 -0.002 0.000 0.348 559 H C -0.825 174.594 175.328 0.152 0.000 1.092 559 H CA 0.532 56.675 56.048 0.157 0.000 1.285 559 H CB 1.263 31.109 29.762 0.141 0.000 1.875 559 H HN 0.389 nan 8.280 nan 0.000 0.512 560 G N 1.247 109.824 108.800 -0.371 0.000 2.361 560 G HA2 0.296 4.254 3.960 -0.002 0.000 0.331 560 G HA3 0.296 4.254 3.960 -0.002 0.000 0.331 560 G C -2.093 172.735 174.900 -0.120 0.000 1.324 560 G CA -0.333 44.628 45.100 -0.233 0.000 0.984 560 G HN 0.674 nan 8.290 nan 0.000 0.586 561 V N 0.330 120.185 119.914 -0.098 0.000 2.531 561 V HA 0.752 4.870 4.120 -0.002 0.000 0.301 561 V C 0.541 176.561 176.094 -0.123 0.000 1.034 561 V CA -0.255 61.991 62.300 -0.090 0.000 0.865 561 V CB 1.283 33.054 31.823 -0.086 0.000 0.995 561 V HN 1.689 nan 8.190 nan 0.000 0.424 562 V N 1.730 121.548 119.914 -0.160 0.000 2.815 562 V HA 0.822 4.941 4.120 -0.002 0.000 0.314 562 V C -0.097 175.831 176.094 -0.276 0.000 1.064 562 V CA -0.483 61.652 62.300 -0.276 0.000 0.952 562 V CB 2.108 33.656 31.823 -0.459 0.000 1.020 562 V HN 0.716 nan 8.190 nan 0.000 0.439 563 S N 2.170 117.689 115.700 -0.301 0.000 2.433 563 S HA 0.681 5.150 4.470 -0.002 0.000 0.310 563 S C -0.399 174.032 174.600 -0.283 0.000 1.097 563 S CA -0.501 57.551 58.200 -0.248 0.000 1.103 563 S CB 1.404 64.478 63.200 -0.210 0.000 0.992 563 S HN 0.749 nan 8.310 nan 0.000 0.469 564 V N 4.631 124.404 119.914 -0.236 0.000 2.370 564 V HA 0.470 4.589 4.120 -0.002 0.000 0.279 564 V C -0.529 175.484 176.094 -0.135 0.000 1.029 564 V CA -0.691 61.481 62.300 -0.213 0.000 0.870 564 V CB 1.181 32.887 31.823 -0.195 0.000 0.984 564 V HN 0.681 nan 8.190 nan 0.000 0.451 565 L N 6.307 127.466 121.223 -0.107 0.000 2.343 565 L HA 0.709 5.048 4.340 -0.002 0.000 0.278 565 L C 0.474 177.318 176.870 -0.043 0.000 0.996 565 L CA 0.283 55.085 54.840 -0.064 0.000 0.831 565 L CB 1.858 43.890 42.059 -0.045 0.000 1.232 565 L HN 0.858 nan 8.230 nan 0.000 0.413 569 N N -1.581 117.108 118.700 -0.018 0.000 4.552 569 N HA 0.603 5.342 4.740 -0.002 0.000 0.254 569 N C 0.483 175.978 175.510 -0.025 0.000 1.147 569 N CA 0.799 53.836 53.050 -0.021 0.000 0.677 569 N CB -0.850 nan 38.487 nan 0.000 1.660 569 N HN 2.324 nan 8.380 nan 0.000 0.350 570 K N -2.280 118.104 120.400 -0.027 0.000 5.420 570 K HA 0.480 4.799 4.320 -0.002 0.000 0.407 570 K C 0.344 176.920 176.600 -0.040 0.000 1.074 570 K CA 2.306 58.575 56.287 -0.031 0.000 1.247 570 K CB -2.663 29.820 32.500 -0.027 0.000 1.725 570 K HN 2.541 nan 8.250 nan 0.000 0.408 571 E N 1.609 121.782 120.200 -0.046 0.000 2.366 571 E HA 0.783 5.131 4.350 -0.002 0.000 0.266 571 E C 0.585 177.146 176.600 -0.065 0.000 1.051 571 E CA 0.577 56.940 56.400 -0.062 0.000 0.884 571 E CB 0.563 30.223 29.700 -0.066 0.000 1.006 571 E HN 0.925 nan 8.360 nan 0.000 0.417 572 M N 1.266 120.817 119.600 -0.082 0.000 2.572 572 M HA 0.506 4.985 4.480 -0.002 0.000 0.299 572 M C -0.672 175.565 176.300 -0.104 0.000 1.205 572 M CA -1.101 54.150 55.300 -0.081 0.000 0.876 572 M CB 2.567 35.123 32.600 -0.074 0.000 1.728 572 M HN 0.251 nan 8.290 nan 0.000 0.458 573 K N 2.253 122.599 120.400 -0.091 0.000 2.259 573 K HA 0.799 5.117 4.320 -0.002 0.000 0.249 573 K C -1.404 175.142 176.600 -0.089 0.000 0.942 573 K CA -0.497 55.729 56.287 -0.102 0.000 0.816 573 K CB 2.195 34.647 32.500 -0.080 0.000 1.155 573 K HN 0.648 nan 8.250 nan 0.000 0.428 574 L N 0.433 121.597 121.223 -0.099 0.000 2.401 574 L HA 0.483 4.822 4.340 -0.002 0.000 0.266 574 L C 0.052 176.909 176.870 -0.021 0.000 0.991 574 L CA -0.549 54.260 54.840 -0.052 0.000 0.818 574 L CB 2.205 44.239 42.059 -0.042 0.000 1.321 574 L HN 0.634 nan 8.230 nan 0.000 0.413 575 S N -0.354 115.356 115.700 0.017 0.000 2.998 575 S HA 0.388 4.857 4.470 -0.002 0.000 0.323 575 S C -1.528 173.123 174.600 0.084 0.000 1.141 575 S CA -0.658 57.560 58.200 0.030 0.000 0.873 575 S CB 1.266 64.469 63.200 0.005 0.000 1.315 575 S HN 0.663 nan 8.310 nan 0.000 0.637 576 D N 1.052 121.506 120.400 0.091 0.000 2.648 576 D HA 0.377 5.016 4.640 -0.002 0.000 0.229 576 D C 1.128 177.519 176.300 0.152 0.000 1.119 576 D CA 2.288 56.379 54.000 0.152 0.000 0.850 576 D CB -0.137 40.767 40.800 0.174 0.000 1.169 576 D HN 1.002 nan 8.370 nan 0.000 0.489 577 G N 1.158 110.080 108.800 0.203 0.000 2.176 577 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.253 577 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.253 577 G C 0.498 175.510 174.900 0.186 0.000 0.979 577 G CA 0.363 45.583 45.100 0.200 0.000 0.641 577 G HN 0.567 nan 8.290 nan 0.000 0.530 578 S N -0.527 115.273 115.700 0.166 0.000 2.718 578 S HA 0.870 5.339 4.470 -0.002 0.000 0.300 578 S C -0.461 174.249 174.600 0.183 0.000 1.117 578 S CA -0.066 58.176 58.200 0.071 0.000 1.002 578 S CB 1.408 64.625 63.200 0.028 0.000 1.092 578 S HN 1.080 nan 8.310 nan 0.000 0.542 579 Y N -0.484 119.871 120.300 0.092 0.000 2.609 579 Y HA 0.866 5.415 4.550 -0.002 0.000 0.342 579 Y C -1.091 174.818 175.900 0.015 0.000 1.058 579 Y CA -2.132 55.900 58.100 -0.114 0.000 1.055 579 Y CB 0.610 38.805 38.460 -0.440 0.000 1.292 579 Y HN 0.671 nan 8.280 nan 0.000 0.476 580 F N -1.868 118.177 119.950 0.158 0.000 2.686 580 F HA 0.796 5.323 4.527 -0.001 0.000 0.311 580 F C 0.398 176.255 175.800 0.095 0.000 1.128 580 F CA -1.207 56.855 58.000 0.103 0.000 0.946 580 F CB 1.717 40.725 39.000 0.012 0.000 1.336 580 F HN 1.119 nan 8.300 nan 0.000 0.457 581 G N 0.513 109.491 108.800 0.297 0.000 2.176 581 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.232 581 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.232 581 G C 0.813 175.690 174.900 -0.038 0.000 0.986 581 G CA 0.315 45.507 45.100 0.152 0.000 0.643 581 G HN 1.102 nan 8.290 nan 0.000 0.522 582 E N 1.155 121.343 120.200 -0.020 0.000 2.208 582 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 582 E C 2.443 178.992 176.600 -0.084 0.000 0.988 582 E CA 1.032 57.353 56.400 -0.132 0.000 0.828 582 E CB -0.403 29.356 29.700 0.099 0.000 0.763 582 E HN 0.613 nan 8.360 nan 0.000 0.478 583 I N 0.940 121.516 120.570 0.010 0.000 2.163 583 I HA -0.308 3.861 4.170 -0.002 0.000 0.243 583 I C 2.500 178.606 176.117 -0.019 0.000 1.085 583 I CA 1.370 62.681 61.300 0.018 0.000 1.347 583 I CB -0.490 37.533 38.000 0.038 0.000 1.044 583 I HN 0.184 nan 8.210 nan 0.000 0.408 584 C N 0.302 119.580 119.300 -0.037 0.000 2.446 584 C HA -0.058 4.401 4.460 -0.002 0.000 0.279 584 C C 2.600 177.537 174.990 -0.088 0.000 1.366 584 C CA 0.224 59.217 59.018 -0.043 0.000 1.763 584 C CB -0.850 26.874 27.740 -0.026 0.000 1.929 584 C HN 0.419 nan 8.230 nan 0.000 0.509 585 L N 0.098 121.203 121.223 -0.197 0.000 2.201 585 L HA -0.031 4.308 4.340 -0.002 0.000 0.212 585 L C 2.222 179.013 176.870 -0.132 0.000 1.105 585 L CA 1.649 56.309 54.840 -0.300 0.000 0.775 585 L CB -0.578 40.982 42.059 -0.831 0.000 0.913 585 L HN 0.326 nan 8.230 nan 0.000 0.440 586 L N -1.745 119.434 121.223 -0.073 0.000 2.202 586 L HA -0.049 4.290 4.340 -0.002 0.000 0.205 586 L C 2.367 179.265 176.870 0.047 0.000 1.083 586 L CA 1.318 56.191 54.840 0.056 0.000 0.790 586 L CB -0.677 41.434 42.059 0.088 0.000 0.942 586 L HN 0.367 nan 8.230 nan 0.000 0.452 587 T N -3.867 110.699 114.554 0.020 0.000 3.044 587 T HA 0.029 4.378 4.350 -0.002 0.000 0.255 587 T C 1.150 175.860 174.700 0.016 0.000 1.073 587 T CA -0.166 61.947 62.100 0.022 0.000 1.125 587 T CB 0.025 68.904 68.868 0.018 0.000 0.908 587 T HN 0.218 nan 8.240 nan 0.000 0.480 588 R N 0.739 121.242 120.500 0.006 0.000 3.770 588 R HA -0.124 4.214 4.340 -0.002 0.000 0.305 588 R C 0.787 177.090 176.300 0.006 0.000 1.184 588 R CA 0.186 56.290 56.100 0.005 0.000 0.823 588 R CB -2.108 28.201 30.300 0.015 0.000 1.285 588 R HN 0.673 nan 8.270 nan 0.000 0.499 589 G N -0.034 108.768 108.800 0.004 0.000 3.019 589 G HA2 0.564 4.523 3.960 -0.002 0.000 0.152 589 G HA3 0.564 4.523 3.960 -0.002 0.000 0.152 589 G C -0.436 174.467 174.900 0.005 0.000 1.320 589 G CA -0.637 44.466 45.100 0.006 0.000 1.013 589 G HN 0.081 nan 8.290 nan 0.000 0.593 590 R N -0.118 120.386 120.500 0.006 0.000 2.664 590 R HA 0.419 4.757 4.340 -0.002 0.000 0.286 590 R C -0.341 175.965 176.300 0.009 0.000 0.967 590 R CA -0.925 55.179 56.100 0.007 0.000 0.933 590 R CB 1.469 31.772 30.300 0.004 0.000 1.146 590 R HN 0.229 nan 8.270 nan 0.000 0.468 591 R N 1.111 121.620 120.500 0.014 0.000 2.523 591 R HA -0.057 4.281 4.340 -0.002 0.000 0.281 591 R C 0.916 177.224 176.300 0.013 0.000 0.969 591 R CA 0.517 56.629 56.100 0.021 0.000 1.093 591 R CB 0.022 30.340 30.300 0.028 0.000 0.917 591 R HN 0.845 nan 8.270 nan 0.000 0.408 592 T N -1.495 113.068 114.554 0.015 0.000 3.107 592 T HA 0.417 4.766 4.350 -0.002 0.000 0.249 592 T C 0.566 175.267 174.700 0.001 0.000 1.096 592 T CA 0.330 62.435 62.100 0.008 0.000 1.012 592 T CB 0.345 69.220 68.868 0.011 0.000 0.977 592 T HN 0.646 nan 8.240 nan 0.000 0.527 593 A N 0.066 122.887 122.820 0.001 0.000 2.566 593 A HA 0.691 5.010 4.320 -0.002 0.000 0.290 593 A C -0.741 176.838 177.584 -0.010 0.000 1.071 593 A CA -0.845 51.185 52.037 -0.013 0.000 0.658 593 A CB 1.001 19.983 19.000 -0.031 0.000 1.285 593 A HN 0.168 nan 8.150 nan 0.000 0.427 594 S N -0.743 114.951 115.700 -0.010 0.000 2.608 594 S HA 0.719 5.188 4.470 -0.002 0.000 0.291 594 S C -0.735 173.814 174.600 -0.084 0.000 1.146 594 S CA -0.447 57.767 58.200 0.022 0.000 1.043 594 S CB 1.485 64.768 63.200 0.139 0.000 1.037 594 S HN 0.993 nan 8.310 nan 0.000 0.520 595 V N 3.090 122.916 119.914 -0.146 0.000 2.524 595 V HA 0.487 4.606 4.120 -0.002 0.000 0.297 595 V C -0.436 175.403 176.094 -0.426 0.000 1.035 595 V CA -0.716 61.361 62.300 -0.372 0.000 0.867 595 V CB 1.602 33.056 31.823 -0.615 0.000 1.004 595 V HN 0.756 nan 8.190 nan 0.000 0.426 596 R N 2.543 122.751 120.500 -0.488 0.000 2.711 596 R HA 0.822 5.161 4.340 -0.002 0.000 0.284 596 R C -0.161 175.881 176.300 -0.430 0.000 0.968 596 R CA -0.662 55.103 56.100 -0.558 0.000 0.924 596 R CB 2.281 32.161 30.300 -0.700 0.000 1.162 596 R HN 0.808 nan 8.270 nan 0.000 0.465 597 A N 1.324 123.926 122.820 -0.365 0.000 2.450 597 A HA 0.017 4.336 4.320 -0.002 0.000 0.255 597 A C 0.299 177.744 177.584 -0.231 0.000 1.096 597 A CA -0.162 51.717 52.037 -0.264 0.000 0.778 597 A CB 0.312 19.203 19.000 -0.181 0.000 1.031 597 A HN 0.844 nan 8.150 nan 0.000 0.494 598 D N 1.221 121.508 120.400 -0.188 0.000 2.355 598 D HA -0.015 4.624 4.640 -0.002 0.000 0.233 598 D C 1.313 177.544 176.300 -0.116 0.000 0.997 598 D CA 1.926 55.837 54.000 -0.149 0.000 0.920 598 D CB -0.009 40.714 40.800 -0.129 0.000 1.063 598 D HN 0.646 nan 8.370 nan 0.000 0.465 599 T N -2.640 111.861 114.554 -0.088 0.000 2.888 599 T HA 0.325 4.674 4.350 -0.002 0.000 0.283 599 T C 0.309 174.983 174.700 -0.043 0.000 1.013 599 T CA -0.714 61.367 62.100 -0.032 0.000 0.938 599 T CB 0.066 68.933 68.868 -0.001 0.000 1.298 599 T HN -0.017 nan 8.240 nan 0.000 0.580 600 Y N -0.552 119.734 120.300 -0.024 0.000 2.497 600 Y HA 0.362 4.910 4.550 -0.002 0.000 0.334 600 Y C 0.427 176.337 175.900 0.017 0.000 1.199 600 Y CA -0.086 58.004 58.100 -0.017 0.000 1.425 600 Y CB 0.319 38.770 38.460 -0.015 0.000 1.291 600 Y HN 0.691 nan 8.280 nan 0.000 0.562 601 C N 4.964 124.360 119.300 0.160 0.000 2.369 601 C HA 0.484 4.943 4.460 -0.002 0.000 0.322 601 C C -0.384 174.715 174.990 0.181 0.000 1.258 601 C CA -1.311 57.798 59.018 0.151 0.000 1.487 601 C CB 0.648 28.449 27.740 0.102 0.000 2.165 601 C HN 0.732 nan 8.230 nan 0.000 0.483 602 R N 3.519 124.128 120.500 0.181 0.000 2.215 602 R HA 0.711 5.050 4.340 -0.002 0.000 0.337 602 R C -0.925 175.444 176.300 0.114 0.000 1.010 602 R CA -0.090 56.083 56.100 0.121 0.000 0.871 602 R CB 0.553 31.060 30.300 0.345 0.000 1.134 602 R HN 0.622 nan 8.270 nan 0.000 0.477 603 L N 2.069 123.269 121.223 -0.039 0.000 2.301 603 L HA 0.573 4.911 4.340 -0.002 0.000 0.264 603 L C -0.935 175.929 176.870 -0.010 0.000 1.016 603 L CA -1.322 53.584 54.840 0.111 0.000 0.821 603 L CB 1.347 43.562 42.059 0.260 0.000 1.346 603 L HN 0.381 nan 8.230 nan 0.000 0.429 604 Y N 0.180 120.694 120.300 0.357 0.000 2.326 604 Y HA 0.366 4.915 4.550 -0.002 0.000 0.331 604 Y C 0.327 176.409 175.900 0.304 0.000 0.962 604 Y CA -0.731 57.568 58.100 0.331 0.000 1.167 604 Y CB 2.159 40.799 38.460 0.300 0.000 1.148 604 Y HN 0.543 nan 8.280 nan 0.000 0.463 605 S N 3.421 119.304 115.700 0.305 0.000 2.654 605 S HA 0.792 5.261 4.470 -0.002 0.000 0.283 605 S C -1.205 173.427 174.600 0.054 0.000 1.180 605 S CA -0.688 57.492 58.200 -0.033 0.000 1.021 605 S CB 1.881 64.971 63.200 -0.182 0.000 1.018 605 S HN 0.546 nan 8.310 nan 0.000 0.532 606 L N 2.235 123.417 121.223 -0.068 0.000 2.441 606 L HA 0.546 4.885 4.340 -0.002 0.000 0.270 606 L C -0.036 176.791 176.870 -0.072 0.000 0.973 606 L CA -0.157 54.702 54.840 0.033 0.000 0.842 606 L CB 1.859 44.049 42.059 0.219 0.000 1.239 606 L HN 1.020 nan 8.230 nan 0.000 0.406 607 S N 3.064 118.750 115.700 -0.024 0.000 2.585 607 S HA 0.181 4.650 4.470 -0.002 0.000 0.273 607 S C 1.240 175.839 174.600 -0.002 0.000 1.339 607 S CA 0.076 58.257 58.200 -0.033 0.000 1.028 607 S CB 1.431 64.633 63.200 0.003 0.000 0.906 607 S HN 0.788 nan 8.310 nan 0.000 0.528 608 V N 1.256 121.153 119.914 -0.028 0.000 2.392 608 V HA -0.170 3.948 4.120 -0.002 0.000 0.249 608 V C 1.754 177.913 176.094 0.109 0.000 1.059 608 V CA 2.518 64.823 62.300 0.009 0.000 1.051 608 V CB -1.002 30.807 31.823 -0.024 0.000 0.658 608 V HN 0.947 nan 8.190 nan 0.000 0.455 609 D N 0.187 120.627 120.400 0.066 0.000 2.117 609 D HA -0.120 4.518 4.640 -0.002 0.000 0.198 609 D C 2.051 178.396 176.300 0.075 0.000 0.982 609 D CA 1.364 55.403 54.000 0.065 0.000 0.828 609 D CB -0.415 40.409 40.800 0.041 0.000 0.967 609 D HN 0.445 nan 8.370 nan 0.000 0.464 610 N N -0.074 118.672 118.700 0.077 0.000 2.244 610 N HA -0.123 4.616 4.740 -0.002 0.000 0.183 610 N C 1.632 177.204 175.510 0.102 0.000 1.016 610 N CA 0.244 53.337 53.050 0.071 0.000 0.866 610 N CB -0.374 38.149 38.487 0.059 0.000 0.980 610 N HN 0.182 nan 8.380 nan 0.000 0.430 611 F N 2.477 122.403 119.950 -0.040 0.000 2.051 611 F HA -0.107 4.419 4.527 -0.002 0.000 0.296 611 F C 1.959 177.736 175.800 -0.038 0.000 1.122 611 F CA 1.401 59.356 58.000 -0.074 0.000 1.201 611 F CB -0.411 38.499 39.000 -0.150 0.000 0.978 611 F HN -0.023 nan 8.300 nan 0.000 0.472 612 N N 0.521 119.248 118.700 0.045 0.000 2.244 612 N HA -0.192 4.547 4.740 -0.002 0.000 0.183 612 N C 1.918 177.394 175.510 -0.058 0.000 1.016 612 N CA 1.293 54.304 53.050 -0.065 0.000 0.866 612 N CB -0.504 38.014 38.487 0.052 0.000 0.980 612 N HN 0.576 nan 8.380 nan 0.000 0.430 613 E N 0.805 121.000 120.200 -0.009 0.000 2.031 613 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 613 E C 1.787 178.392 176.600 0.008 0.000 0.994 613 E CA 0.974 57.375 56.400 0.002 0.000 0.800 613 E CB 0.181 29.892 29.700 0.018 0.000 0.752 613 E HN -0.009 nan 8.360 nan 0.000 0.447 614 V N 1.434 121.360 119.914 0.020 0.000 2.343 614 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 614 V C 2.414 178.611 176.094 0.172 0.000 1.051 614 V CA 1.429 63.796 62.300 0.111 0.000 1.036 614 V CB -0.392 31.487 31.823 0.093 0.000 0.654 614 V HN 0.357 nan 8.190 nan 0.000 0.451 615 L N -0.280 120.945 121.223 0.003 0.000 2.362 615 L HA -0.131 4.208 4.340 -0.002 0.000 0.219 615 L C 2.433 179.295 176.870 -0.014 0.000 1.134 615 L CA 1.114 55.944 54.840 -0.017 0.000 0.807 615 L CB -0.456 41.440 42.059 -0.272 0.000 0.927 615 L HN 0.435 nan 8.230 nan 0.000 0.447 616 E N 0.625 120.809 120.200 -0.026 0.000 2.150 616 E HA -0.220 4.128 4.350 -0.002 0.000 0.193 616 E C 2.175 178.733 176.600 -0.071 0.000 0.985 616 E CA 1.418 57.794 56.400 -0.040 0.000 0.814 616 E CB 0.270 29.951 29.700 -0.032 0.000 0.752 616 E HN 0.578 nan 8.360 nan 0.000 0.466 617 E N -0.438 119.705 120.200 -0.095 0.000 2.340 617 E HA -0.027 4.322 4.350 -0.002 0.000 0.194 617 E C 0.022 176.302 176.600 -0.534 0.000 0.996 617 E CA 0.456 56.675 56.400 -0.301 0.000 0.869 617 E CB 0.055 29.548 29.700 -0.346 0.000 0.835 617 E HN 0.321 nan 8.360 nan 0.000 0.493 618 Y N -0.573 119.755 120.300 0.045 0.000 2.470 618 Y HA 0.317 4.866 4.550 -0.002 0.000 0.352 618 Y C -2.041 173.827 175.900 -0.053 0.000 0.967 618 Y CA -2.547 55.560 58.100 0.013 0.000 1.121 618 Y CB 1.604 40.130 38.460 0.110 0.000 1.149 618 Y HN 0.085 nan 8.280 nan 0.000 0.641 619 P HA -0.226 nan 4.420 nan 0.000 0.216 619 P C 1.705 179.001 177.300 -0.006 0.000 1.154 619 P CA 1.728 64.826 63.100 -0.003 0.000 0.865 619 P CB 0.264 31.953 31.700 -0.018 0.000 0.789 620 M N -2.441 117.151 119.600 -0.013 0.000 2.460 620 M HA 0.000 4.479 4.480 -0.002 0.000 0.263 620 M C 1.571 177.829 176.300 -0.070 0.000 1.071 620 M CA 1.221 56.502 55.300 -0.032 0.000 1.096 620 M CB -1.243 31.337 32.600 -0.033 0.000 1.408 620 M HN 0.019 nan 8.290 nan 0.000 0.463 621 M N -0.990 118.532 119.600 -0.129 0.000 2.557 621 M HA -0.050 4.429 4.480 -0.002 0.000 0.259 621 M C 1.931 178.249 176.300 0.031 0.000 1.086 621 M CA 0.814 55.975 55.300 -0.231 0.000 1.096 621 M CB -1.199 30.990 32.600 -0.685 0.000 1.424 621 M HN 0.301 nan 8.290 nan 0.000 0.488 622 R N 0.491 121.046 120.500 0.092 0.000 2.120 622 R HA -0.148 4.190 4.340 -0.002 0.000 0.234 622 R C 2.227 178.675 176.300 0.247 0.000 1.123 622 R CA 1.320 57.557 56.100 0.229 0.000 0.975 622 R CB -0.102 30.254 30.300 0.094 0.000 0.866 622 R HN 0.264 nan 8.270 nan 0.000 0.446 623 R N 0.055 120.617 120.500 0.102 0.000 2.105 623 R HA -0.124 4.215 4.340 -0.002 0.000 0.239 623 R C 2.044 178.374 176.300 0.049 0.000 1.135 623 R CA 1.486 57.627 56.100 0.069 0.000 0.967 623 R CB -0.267 30.043 30.300 0.017 0.000 0.861 623 R HN 0.307 nan 8.270 nan 0.000 0.442 624 A N 0.266 123.063 122.820 -0.039 0.000 1.883 624 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 624 A C 1.897 179.429 177.584 -0.087 0.000 1.186 624 A CA 1.432 53.377 52.037 -0.154 0.000 0.624 624 A CB -0.733 18.039 19.000 -0.379 0.000 0.822 624 A HN 0.391 nan 8.150 nan 0.000 0.444 625 F N 0.052 120.097 119.950 0.159 0.000 2.186 625 F HA -0.064 4.461 4.527 -0.002 0.000 0.299 625 F C 2.394 178.300 175.800 0.177 0.000 1.090 625 F CA 1.532 59.666 58.000 0.223 0.000 1.307 625 F CB -0.458 38.704 39.000 0.270 0.000 1.019 625 F HN 0.279 nan 8.300 nan 0.000 0.489 626 E N -0.337 120.046 120.200 0.306 0.000 2.106 626 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 626 E C 2.139 178.817 176.600 0.129 0.000 0.984 626 E CA 1.680 58.196 56.400 0.194 0.000 0.806 626 E CB -0.323 29.466 29.700 0.149 0.000 0.750 626 E HN 0.268 nan 8.360 nan 0.000 0.458 627 T N 0.603 115.216 114.554 0.098 0.000 2.746 627 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 627 T C 2.044 176.777 174.700 0.056 0.000 1.039 627 T CA 1.069 63.202 62.100 0.055 0.000 1.142 627 T CB -0.183 68.700 68.868 0.023 0.000 0.866 627 T HN -0.018 nan 8.240 nan 0.000 0.444 628 V N 1.503 121.466 119.914 0.082 0.000 2.358 628 V HA -0.140 3.979 4.120 -0.002 0.000 0.246 628 V C 2.843 178.986 176.094 0.082 0.000 1.047 628 V CA 1.662 63.999 62.300 0.062 0.000 1.035 628 V CB -1.119 30.754 31.823 0.084 0.000 0.658 628 V HN 0.524 nan 8.190 nan 0.000 0.452 629 A N -0.192 122.707 122.820 0.131 0.000 1.902 629 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 629 A C 2.175 179.800 177.584 0.067 0.000 1.181 629 A CA 1.832 53.933 52.037 0.107 0.000 0.623 629 A CB -0.506 18.570 19.000 0.125 0.000 0.818 629 A HN 0.502 nan 8.150 nan 0.000 0.443 630 I N -0.183 120.424 120.570 0.063 0.000 2.179 630 I HA -0.249 3.919 4.170 -0.002 0.000 0.242 630 I C 1.936 178.069 176.117 0.028 0.000 1.088 630 I CA 1.716 63.041 61.300 0.042 0.000 1.357 630 I CB -0.527 37.496 38.000 0.040 0.000 1.051 630 I HN 0.238 nan 8.210 nan 0.000 0.409 631 D N 0.554 120.967 120.400 0.023 0.000 2.149 631 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 631 D C 2.340 178.643 176.300 0.005 0.000 0.990 631 D CA 1.171 55.176 54.000 0.009 0.000 0.839 631 D CB -0.118 40.681 40.800 -0.001 0.000 0.948 631 D HN 0.219 nan 8.370 nan 0.000 0.460 632 R N -0.299 120.207 120.500 0.011 0.000 2.090 632 R HA 0.105 4.443 4.340 -0.002 0.000 0.228 632 R C 2.251 178.556 176.300 0.009 0.000 1.110 632 R CA 0.464 56.568 56.100 0.007 0.000 0.973 632 R CB -0.135 30.173 30.300 0.014 0.000 0.869 632 R HN 0.217 nan 8.270 nan 0.000 0.440 633 L N 0.591 121.824 121.223 0.017 0.000 2.217 633 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 633 L C 0.678 177.553 176.870 0.009 0.000 1.107 633 L CA 0.855 55.704 54.840 0.015 0.000 0.783 633 L CB -0.114 41.958 42.059 0.021 0.000 0.919 633 L HN 0.124 nan 8.230 nan 0.000 0.442 634 D N 0.443 120.848 120.400 0.008 0.000 2.395 634 D HA 0.121 4.760 4.640 -0.002 0.000 0.226 634 D C 1.003 177.303 176.300 -0.000 0.000 1.146 634 D CA 0.192 54.195 54.000 0.005 0.000 0.830 634 D CB 0.089 40.892 40.800 0.006 0.000 0.958 634 D HN 0.227 nan 8.370 nan 0.000 0.501 635 R N 0.000 120.498 120.500 -0.003 0.000 2.786 635 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 635 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 635 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 635 R HN 0.000 nan 8.270 nan 0.000 0.535