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 2q0a_1_B DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPADFRQK IHDYYEHRYQ GKMFDEDSIL DATA SEQUENCE GELNGPLREE IVNFNCRKLV ASMPLFANAD PNFVTAMLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTKGNKEM KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPMMR RAFETVAIDR LDRD 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 0.000 176.300 176.300 0.000 0.000 2.045 443 D CA 0.000 54.004 54.000 0.006 0.000 0.868 443 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 444 S N -0.845 114.860 115.700 0.009 0.000 2.603 444 S HA -0.057 4.420 4.470 0.012 0.000 0.229 444 S C 1.464 176.057 174.600 -0.012 0.000 0.972 444 S CA 0.719 58.921 58.200 0.004 0.000 0.935 444 S CB -0.184 63.025 63.200 0.014 0.000 0.769 444 S HN 0.481 nan 8.310 nan 0.000 0.536 445 S N 1.137 116.819 115.700 -0.030 0.000 2.499 445 S HA 0.207 4.684 4.470 0.012 0.000 0.225 445 S C 1.811 176.313 174.600 -0.164 0.000 1.050 445 S CA -0.155 57.964 58.200 -0.136 0.000 0.928 445 S CB -0.410 62.697 63.200 -0.155 0.000 0.803 445 S HN 0.507 nan 8.310 nan 0.000 0.506 446 R N 1.137 121.584 120.500 -0.088 0.000 2.153 446 R HA 0.203 4.550 4.340 0.012 0.000 0.218 446 R C 2.568 178.876 176.300 0.013 0.000 1.072 446 R CA 0.602 56.666 56.100 -0.061 0.000 0.990 446 R CB -0.148 30.117 30.300 -0.058 0.000 0.889 446 R HN 0.401 nan 8.270 nan 0.000 0.452 447 R N 0.235 120.732 120.500 -0.004 0.000 2.073 447 R HA -0.126 4.222 4.340 0.012 0.000 0.229 447 R C 2.284 178.583 176.300 -0.002 0.000 1.120 447 R CA 1.696 57.799 56.100 0.006 0.000 0.967 447 R CB -0.099 30.198 30.300 -0.006 0.000 0.862 447 R HN 0.279 nan 8.270 nan 0.000 0.436 448 Q N -0.753 119.030 119.800 -0.029 0.000 2.181 448 Q HA -0.248 4.099 4.340 0.012 0.000 0.205 448 Q C 1.660 177.623 176.000 -0.062 0.000 0.980 448 Q CA 1.799 57.568 55.803 -0.057 0.000 0.862 448 Q CB -0.116 28.569 28.738 -0.088 0.000 0.905 448 Q HN 0.455 nan 8.270 nan 0.000 0.429 449 Y N 0.662 120.869 120.300 -0.154 0.000 2.153 449 Y HA -0.202 4.355 4.550 0.013 0.000 0.289 449 Y C 2.072 177.925 175.900 -0.079 0.000 1.127 449 Y CA 1.989 60.004 58.100 -0.142 0.000 1.131 449 Y CB -0.082 38.291 38.460 -0.145 0.000 0.995 449 Y HN 0.119 nan 8.280 nan 0.000 0.505 450 Q N 0.071 119.927 119.800 0.093 0.000 2.170 450 Q HA -0.204 4.144 4.340 0.012 0.000 0.203 450 Q C 2.060 178.026 176.000 -0.057 0.000 0.976 450 Q CA 1.835 57.658 55.803 0.035 0.000 0.858 450 Q CB -0.180 28.620 28.738 0.104 0.000 0.907 450 Q HN 0.644 nan 8.270 nan 0.000 0.433 451 E N 0.654 120.814 120.200 -0.067 0.000 2.072 451 E HA -0.179 4.179 4.350 0.012 0.000 0.191 451 E C 1.885 178.402 176.600 -0.137 0.000 0.985 451 E CA 0.840 57.191 56.400 -0.082 0.000 0.801 451 E CB 0.111 29.773 29.700 -0.063 0.000 0.750 451 E HN 0.015 nan 8.360 nan 0.000 0.452 452 K N 0.195 120.482 120.400 -0.189 0.000 2.103 452 K HA -0.148 4.179 4.320 0.012 0.000 0.204 452 K C 1.842 178.241 176.600 -0.335 0.000 1.052 452 K CA 0.893 57.040 56.287 -0.233 0.000 0.945 452 K CB -0.374 31.982 32.500 -0.240 0.000 0.722 452 K HN 0.104 nan 8.250 nan 0.000 0.443 453 Y N 1.053 121.024 120.300 -0.548 0.000 2.293 453 Y HA -0.108 4.448 4.550 0.011 0.000 0.291 453 Y C 1.697 177.383 175.900 -0.357 0.000 1.137 453 Y CA 1.621 59.342 58.100 -0.632 0.000 1.202 453 Y CB 0.076 38.109 38.460 -0.711 0.000 0.990 453 Y HN -0.022 nan 8.280 nan 0.000 0.537 454 K N -0.223 119.984 120.400 -0.322 0.000 2.148 454 K HA -0.192 4.136 4.320 0.012 0.000 0.204 454 K C 2.055 178.487 176.600 -0.279 0.000 1.050 454 K CA 1.555 57.681 56.287 -0.269 0.000 0.942 454 K CB -0.029 32.400 32.500 -0.119 0.000 0.724 454 K HN 0.498 nan 8.250 nan 0.000 0.446 455 Q N -0.250 119.395 119.800 -0.258 0.000 2.172 455 Q HA -0.100 4.247 4.340 0.012 0.000 0.200 455 Q C 1.987 177.869 176.000 -0.196 0.000 0.964 455 Q CA 1.072 56.766 55.803 -0.182 0.000 0.855 455 Q CB 0.198 28.848 28.738 -0.146 0.000 0.918 455 Q HN 0.124 nan 8.270 nan 0.000 0.444 456 V N 1.505 121.197 119.914 -0.370 0.000 2.427 456 V HA -0.233 3.895 4.120 0.012 0.000 0.248 456 V C 1.862 177.767 176.094 -0.316 0.000 1.051 456 V CA 1.806 63.885 62.300 -0.369 0.000 1.048 456 V CB -0.483 30.947 31.823 -0.655 0.000 0.666 456 V HN 0.356 nan 8.190 nan 0.000 0.456 457 E N -0.051 119.839 120.200 -0.517 0.000 2.150 457 E HA -0.251 4.106 4.350 0.012 0.000 0.193 457 E C 2.241 178.769 176.600 -0.119 0.000 0.985 457 E CA 1.217 57.417 56.400 -0.333 0.000 0.814 457 E CB -0.145 29.348 29.700 -0.346 0.000 0.752 457 E HN 0.689 nan 8.360 nan 0.000 0.466 458 Q N -0.390 119.354 119.800 -0.094 0.000 2.245 458 Q HA -0.117 4.230 4.340 0.012 0.000 0.201 458 Q C 1.784 177.815 176.000 0.052 0.000 0.955 458 Q CA 0.745 56.535 55.803 -0.023 0.000 0.870 458 Q CB -0.079 28.632 28.738 -0.046 0.000 0.945 458 Q HN 0.353 nan 8.270 nan 0.000 0.461 459 Y N 1.168 121.445 120.300 -0.038 0.000 2.163 459 Y HA -0.187 4.372 4.550 0.015 0.000 0.288 459 Y C 2.020 178.029 175.900 0.181 0.000 1.136 459 Y CA 1.587 59.733 58.100 0.076 0.000 1.147 459 Y CB -0.027 38.473 38.460 0.067 0.000 0.987 459 Y HN -0.018 nan 8.280 nan 0.000 0.509 460 M N -1.036 118.700 119.600 0.226 0.000 2.117 460 M HA -0.225 4.262 4.480 0.012 0.000 0.262 460 M C 2.511 178.837 176.300 0.044 0.000 1.065 460 M CA 1.834 57.209 55.300 0.126 0.000 1.114 460 M CB -0.581 32.060 32.600 0.069 0.000 1.361 460 M HN 0.232 nan 8.290 nan 0.000 0.408 461 S N 0.116 115.832 115.700 0.026 0.000 2.368 461 S HA -0.118 4.359 4.470 0.012 0.000 0.224 461 S C 1.650 176.234 174.600 -0.027 0.000 1.029 461 S CA 1.027 59.230 58.200 0.005 0.000 0.988 461 S CB -0.293 62.913 63.200 0.009 0.000 0.838 461 S HN 0.451 nan 8.310 nan 0.000 0.462 462 F N 1.889 121.715 119.950 -0.206 0.000 2.171 462 F HA -0.070 4.467 4.527 0.017 0.000 0.300 462 F C 1.973 177.527 175.800 -0.409 0.000 1.090 462 F CA 1.607 59.410 58.000 -0.328 0.000 1.293 462 F CB -0.199 38.527 39.000 -0.457 0.000 1.013 462 F HN 0.337 nan 8.300 nan 0.000 0.486 463 H N 0.920 119.866 119.070 -0.206 0.000 2.524 463 H HA 0.168 4.730 4.556 0.010 0.000 0.280 463 H C 0.281 175.519 175.328 -0.150 0.000 1.018 463 H CA 0.149 56.047 56.048 -0.250 0.000 1.165 463 H CB -0.330 29.276 29.762 -0.260 0.000 1.411 463 H HN 0.218 nan 8.280 nan 0.000 0.569 464 K N 0.974 121.336 120.400 -0.064 0.000 3.311 464 K HA -0.187 4.141 4.320 0.012 0.000 0.270 464 K C -0.288 176.342 176.600 0.049 0.000 0.927 464 K CA 0.115 56.389 56.287 -0.023 0.000 0.706 464 K CB -1.537 30.926 32.500 -0.061 0.000 1.418 464 K HN 0.316 nan 8.250 nan 0.000 0.459 465 L N 0.531 121.812 121.223 0.097 0.000 2.439 465 L HA 0.178 4.525 4.340 0.012 0.000 0.269 465 L C -1.561 175.403 176.870 0.156 0.000 1.179 465 L CA -1.948 53.001 54.840 0.180 0.000 0.828 465 L CB 0.131 42.328 42.059 0.230 0.000 1.106 465 L HN -0.039 nan 8.230 nan 0.000 0.467 466 P HA -0.020 nan 4.420 nan 0.000 0.270 466 P C -0.034 177.360 177.300 0.157 0.000 1.227 466 P CA -0.026 63.163 63.100 0.148 0.000 0.788 466 P CB 0.677 32.464 31.700 0.145 0.000 0.926 467 A N 1.286 124.174 122.820 0.113 0.000 1.969 467 A HA -0.176 4.151 4.320 0.012 0.000 0.218 467 A C 1.658 179.320 177.584 0.129 0.000 1.169 467 A CA 1.819 53.917 52.037 0.102 0.000 0.635 467 A CB -1.173 17.869 19.000 0.070 0.000 0.810 467 A HN 0.477 nan 8.150 nan 0.000 0.445 468 D N -1.103 119.384 120.400 0.146 0.000 2.097 468 D HA -0.110 4.537 4.640 0.012 0.000 0.195 468 D C 1.561 178.017 176.300 0.260 0.000 0.989 468 D CA 1.120 55.218 54.000 0.163 0.000 0.827 468 D CB -0.336 40.542 40.800 0.130 0.000 0.966 468 D HN 0.360 nan 8.370 nan 0.000 0.456 469 F N 1.847 121.850 119.950 0.088 0.000 2.134 469 F HA -0.053 4.482 4.527 0.013 0.000 0.299 469 F C 2.065 177.955 175.800 0.151 0.000 1.097 469 F CA 1.245 59.310 58.000 0.109 0.000 1.264 469 F CB -0.318 38.738 39.000 0.094 0.000 1.001 469 F HN -0.148 nan 8.300 nan 0.000 0.479 470 R N -0.268 120.304 120.500 0.119 0.000 2.105 470 R HA -0.233 4.114 4.340 0.012 0.000 0.239 470 R C 2.213 178.608 176.300 0.160 0.000 1.135 470 R CA 1.742 57.871 56.100 0.047 0.000 0.967 470 R CB -0.613 29.733 30.300 0.077 0.000 0.861 470 R HN 0.426 nan 8.270 nan 0.000 0.442 471 Q N 1.004 120.910 119.800 0.177 0.000 2.187 471 Q HA -0.116 4.231 4.340 0.012 0.000 0.199 471 Q C 2.004 178.174 176.000 0.282 0.000 0.957 471 Q CA 1.209 57.128 55.803 0.194 0.000 0.857 471 Q CB 0.198 29.004 28.738 0.114 0.000 0.929 471 Q HN 0.157 nan 8.270 nan 0.000 0.453 472 K N 0.173 120.742 120.400 0.282 0.000 2.002 472 K HA -0.155 4.173 4.320 0.012 0.000 0.209 472 K C 1.900 178.716 176.600 0.360 0.000 1.048 472 K CA 1.305 57.788 56.287 0.326 0.000 0.930 472 K CB -0.077 32.648 32.500 0.376 0.000 0.714 472 K HN 0.190 nan 8.250 nan 0.000 0.438 473 I N 1.477 122.207 120.570 0.267 0.000 2.118 473 I HA -0.322 3.855 4.170 0.012 0.000 0.241 473 I C 2.447 178.887 176.117 0.538 0.000 1.070 473 I CA 1.988 63.475 61.300 0.312 0.000 1.327 473 I CB -1.575 36.487 38.000 0.104 0.000 1.034 473 I HN 0.455 nan 8.210 nan 0.000 0.405 474 H N 1.507 120.801 119.070 0.374 0.000 2.267 474 H HA -0.244 4.321 4.556 0.014 0.000 0.291 474 H C 1.880 177.347 175.328 0.232 0.000 1.094 474 H CA 2.581 58.794 56.048 0.275 0.000 1.227 474 H CB -0.066 29.804 29.762 0.180 0.000 1.351 474 H HN 0.314 nan 8.280 nan 0.000 0.483 475 D N -0.593 120.096 120.400 0.482 0.000 2.149 475 D HA -0.208 4.439 4.640 0.012 0.000 0.198 475 D C 1.983 178.500 176.300 0.362 0.000 0.990 475 D CA 1.402 55.655 54.000 0.421 0.000 0.839 475 D CB -0.685 40.407 40.800 0.487 0.000 0.948 475 D HN 0.521 nan 8.370 nan 0.000 0.460 476 Y N 0.784 121.262 120.300 0.298 0.000 2.097 476 Y HA -0.324 4.231 4.550 0.009 0.000 0.282 476 Y C 2.195 178.160 175.900 0.108 0.000 1.152 476 Y CA 1.545 59.766 58.100 0.203 0.000 1.136 476 Y CB -0.857 37.681 38.460 0.130 0.000 0.975 476 Y HN -0.074 nan 8.280 nan 0.000 0.498 477 Y N 0.755 121.041 120.300 -0.023 0.000 2.256 477 Y HA -0.258 4.297 4.550 0.007 0.000 0.288 477 Y C 2.722 178.622 175.900 -0.001 0.000 1.155 477 Y CA 2.095 60.198 58.100 0.005 0.000 1.203 477 Y CB -0.427 38.097 38.460 0.106 0.000 0.980 477 Y HN 0.369 nan 8.280 nan 0.000 0.530 478 E N -1.114 119.096 120.200 0.016 0.000 2.046 478 E HA -0.206 4.152 4.350 0.012 0.000 0.190 478 E C 1.975 178.422 176.600 -0.254 0.000 0.982 478 E CA 1.198 57.519 56.400 -0.132 0.000 0.800 478 E CB -0.135 29.423 29.700 -0.236 0.000 0.756 478 E HN 0.528 nan 8.360 nan 0.000 0.449 479 H N -0.577 118.358 119.070 -0.224 0.000 2.395 479 H HA -0.031 4.532 4.556 0.012 0.000 0.299 479 H C 2.274 177.439 175.328 -0.272 0.000 1.070 479 H CA 1.417 57.296 56.048 -0.282 0.000 1.356 479 H CB 0.176 29.670 29.762 -0.446 0.000 1.401 479 H HN 0.032 nan 8.280 nan 0.000 0.524 480 R N 0.588 120.872 120.500 -0.360 0.000 2.057 480 R HA -0.109 4.239 4.340 0.012 0.000 0.229 480 R C 1.509 177.489 176.300 -0.534 0.000 1.136 480 R CA 1.559 57.301 56.100 -0.596 0.000 0.952 480 R CB -0.565 28.938 30.300 -1.329 0.000 0.848 480 R HN 0.201 nan 8.270 nan 0.000 0.430 481 Y N 0.018 120.274 120.300 -0.074 0.000 2.479 481 Y HA 0.298 4.857 4.550 0.015 0.000 0.283 481 Y C 0.196 176.040 175.900 -0.092 0.000 1.109 481 Y CA 0.289 58.400 58.100 0.018 0.000 1.239 481 Y CB 0.174 38.765 38.460 0.218 0.000 1.108 481 Y HN 0.102 nan 8.280 nan 0.000 0.548 482 Q N -0.081 119.676 119.800 -0.071 0.000 2.470 482 Q HA -0.201 4.147 4.340 0.012 0.000 0.294 482 Q C 1.069 176.798 176.000 -0.452 0.000 1.356 482 Q CA 0.453 56.114 55.803 -0.236 0.000 0.805 482 Q CB -1.992 26.656 28.738 -0.150 0.000 1.157 482 Q HN 0.765 nan 8.270 nan 0.000 0.431 483 G N 0.108 108.273 108.800 -1.059 0.000 2.203 483 G HA2 -0.348 3.619 3.960 0.012 0.000 0.263 483 G HA3 -0.348 3.619 3.960 0.012 0.000 0.263 483 G C -0.111 174.239 174.900 -0.916 0.000 1.012 483 G CA 1.080 45.146 45.100 -1.723 0.000 0.749 483 G HN 0.317 nan 8.290 nan 0.000 0.512 484 K N -0.736 119.372 120.400 -0.486 0.000 2.588 484 K HA 0.541 4.869 4.320 0.012 0.000 0.250 484 K C -0.372 175.992 176.600 -0.394 0.000 0.972 484 K CA -0.540 55.547 56.287 -0.333 0.000 0.821 484 K CB 1.499 33.827 32.500 -0.287 0.000 1.249 484 K HN 0.180 nan 8.250 nan 0.000 0.442 485 M N 3.583 122.876 119.600 -0.511 0.000 2.393 485 M HA 0.563 5.050 4.480 0.012 0.000 0.316 485 M C -1.282 174.618 176.300 -0.666 0.000 1.087 485 M CA -0.753 54.255 55.300 -0.486 0.000 0.937 485 M CB 1.189 33.636 32.600 -0.256 0.000 1.668 485 M HN 0.412 nan 8.290 nan 0.000 0.438 486 F N -0.547 119.426 119.950 0.038 0.000 2.599 486 F HA 0.340 4.871 4.527 0.007 0.000 0.311 486 F C -0.015 175.803 175.800 0.031 0.000 1.076 486 F CA -1.330 56.688 58.000 0.029 0.000 0.937 486 F CB 0.839 39.859 39.000 0.033 0.000 1.282 486 F HN 0.399 nan 8.300 nan 0.000 0.460 487 D N 1.669 122.194 120.400 0.208 0.000 2.517 487 D HA 0.055 4.702 4.640 0.012 0.000 0.220 487 D C 1.034 177.413 176.300 0.131 0.000 1.158 487 D CA 0.352 54.430 54.000 0.131 0.000 0.992 487 D CB 0.322 41.172 40.800 0.082 0.000 1.058 487 D HN 0.746 nan 8.370 nan 0.000 0.516 488 E N 1.889 122.179 120.200 0.150 0.000 2.085 488 E HA -0.210 4.147 4.350 0.012 0.000 0.194 488 E C 0.870 177.509 176.600 0.065 0.000 0.994 488 E CA 1.133 57.592 56.400 0.098 0.000 0.801 488 E CB 0.348 30.117 29.700 0.114 0.000 0.743 488 E HN 0.452 nan 8.360 nan 0.000 0.453 489 D N -0.411 120.033 120.400 0.073 0.000 2.104 489 D HA -0.157 4.490 4.640 0.012 0.000 0.194 489 D C 1.999 178.324 176.300 0.041 0.000 0.994 489 D CA 1.229 55.261 54.000 0.055 0.000 0.830 489 D CB -0.353 40.481 40.800 0.057 0.000 0.959 489 D HN 0.094 nan 8.370 nan 0.000 0.452 490 S N -0.054 115.673 115.700 0.045 0.000 2.356 490 S HA -0.110 4.368 4.470 0.012 0.000 0.223 490 S C 2.059 176.676 174.600 0.027 0.000 1.032 490 S CA 0.510 58.732 58.200 0.036 0.000 1.005 490 S CB -0.078 63.147 63.200 0.041 0.000 0.867 490 S HN 0.058 nan 8.310 nan 0.000 0.449 491 I N 1.955 122.543 120.570 0.029 0.000 2.076 491 I HA -0.153 4.025 4.170 0.012 0.000 0.237 491 I C 2.403 178.519 176.117 -0.001 0.000 1.059 491 I CA 1.418 62.724 61.300 0.010 0.000 1.317 491 I CB -1.624 36.372 38.000 -0.007 0.000 1.037 491 I HN 0.361 nan 8.210 nan 0.000 0.398 492 L N 0.507 121.730 121.223 0.000 0.000 2.127 492 L HA -0.145 4.202 4.340 0.012 0.000 0.211 492 L C 2.560 179.430 176.870 0.002 0.000 1.089 492 L CA 1.406 56.244 54.840 -0.003 0.000 0.757 492 L CB -1.146 40.914 42.059 0.002 0.000 0.899 492 L HN 0.334 nan 8.230 nan 0.000 0.434 493 G N -0.453 108.353 108.800 0.009 0.000 2.471 493 G HA2 -0.182 3.786 3.960 0.012 0.000 0.219 493 G HA3 -0.182 3.786 3.960 0.012 0.000 0.219 493 G C 1.394 176.297 174.900 0.005 0.000 1.125 493 G CA 0.319 45.424 45.100 0.010 0.000 0.775 493 G HN 0.465 nan 8.290 nan 0.000 0.548 494 E N -0.401 119.801 120.200 0.003 0.000 2.299 494 E HA 0.146 4.503 4.350 0.012 0.000 0.193 494 E C 1.066 177.663 176.600 -0.005 0.000 0.998 494 E CA -0.225 56.175 56.400 -0.000 0.000 0.851 494 E CB 0.137 29.837 29.700 0.000 0.000 0.795 494 E HN 0.375 nan 8.360 nan 0.000 0.492 495 L N 1.474 122.692 121.223 -0.008 0.000 2.600 495 L HA 0.165 4.513 4.340 0.012 0.000 0.221 495 L C 0.528 177.392 176.870 -0.010 0.000 1.197 495 L CA -0.901 53.931 54.840 -0.013 0.000 0.838 495 L CB -0.037 42.011 42.059 -0.019 0.000 1.474 495 L HN 0.075 nan 8.230 nan 0.000 0.514 496 N N -1.149 117.543 118.700 -0.012 0.000 2.815 496 N HA 0.271 5.019 4.740 0.012 0.000 0.315 496 N C 0.525 176.029 175.510 -0.011 0.000 1.320 496 N CA -0.268 52.776 53.050 -0.010 0.000 0.846 496 N CB 0.326 38.807 38.487 -0.010 0.000 1.344 496 N HN 0.523 nan 8.380 nan 0.000 0.593 497 G N -0.443 108.352 108.800 -0.008 0.000 2.459 497 G HA2 -0.136 3.832 3.960 0.012 0.000 0.217 497 G HA3 -0.136 3.832 3.960 0.012 0.000 0.217 497 G C -0.971 173.921 174.900 -0.013 0.000 1.183 497 G CA 0.913 46.008 45.100 -0.008 0.000 0.776 497 G HN 0.535 nan 8.290 nan 0.000 0.552 498 P HA -0.093 nan 4.420 nan 0.000 0.214 498 P C 2.149 179.436 177.300 -0.022 0.000 1.163 498 P CA 0.857 63.947 63.100 -0.016 0.000 0.889 498 P CB -0.165 31.526 31.700 -0.014 0.000 0.790 499 L N -1.290 119.919 121.223 -0.024 0.000 2.012 499 L HA -0.206 4.141 4.340 0.012 0.000 0.210 499 L C 2.740 179.593 176.870 -0.030 0.000 1.073 499 L CA 1.661 56.482 54.840 -0.031 0.000 0.748 499 L CB -0.649 41.390 42.059 -0.033 0.000 0.891 499 L HN -0.101 nan 8.230 nan 0.000 0.431 500 R N 0.014 120.500 120.500 -0.024 0.000 2.083 500 R HA -0.200 4.148 4.340 0.012 0.000 0.237 500 R C 2.222 178.506 176.300 -0.027 0.000 1.137 500 R CA 1.780 57.866 56.100 -0.023 0.000 0.951 500 R CB -0.161 30.129 30.300 -0.017 0.000 0.851 500 R HN 0.448 nan 8.270 nan 0.000 0.434 501 E N -0.243 119.940 120.200 -0.028 0.000 2.106 501 E HA -0.199 4.159 4.350 0.012 0.000 0.192 501 E C 1.851 178.432 176.600 -0.032 0.000 0.984 501 E CA 0.929 57.306 56.400 -0.037 0.000 0.806 501 E CB 0.046 29.727 29.700 -0.033 0.000 0.750 501 E HN 0.362 nan 8.360 nan 0.000 0.458 502 E N 0.521 120.707 120.200 -0.023 0.000 2.106 502 E HA -0.162 4.196 4.350 0.012 0.000 0.192 502 E C 1.971 178.581 176.600 0.016 0.000 0.984 502 E CA 0.713 57.106 56.400 -0.011 0.000 0.806 502 E CB 0.093 29.775 29.700 -0.030 0.000 0.750 502 E HN 0.228 nan 8.360 nan 0.000 0.458 503 I N -0.139 120.432 120.570 0.002 0.000 2.233 503 I HA -0.210 3.968 4.170 0.012 0.000 0.243 503 I C 2.455 178.595 176.117 0.038 0.000 1.093 503 I CA 0.508 61.824 61.300 0.028 0.000 1.380 503 I CB -0.178 37.816 38.000 -0.010 0.000 1.067 503 I HN 0.078 nan 8.210 nan 0.000 0.413 504 V N 1.308 121.214 119.914 -0.014 0.000 2.407 504 V HA -0.247 3.880 4.120 0.012 0.000 0.248 504 V C 2.196 178.234 176.094 -0.094 0.000 1.055 504 V CA 2.019 64.285 62.300 -0.058 0.000 1.049 504 V CB -0.576 31.197 31.823 -0.083 0.000 0.662 504 V HN 0.436 nan 8.190 nan 0.000 0.455 505 N N -0.573 118.088 118.700 -0.065 0.000 2.142 505 N HA -0.151 4.596 4.740 0.012 0.000 0.186 505 N C 1.733 177.224 175.510 -0.033 0.000 1.023 505 N CA 1.857 54.858 53.050 -0.081 0.000 0.852 505 N CB -0.345 38.117 38.487 -0.042 0.000 0.998 505 N HN 0.587 nan 8.380 nan 0.000 0.424 506 F N 2.545 122.437 119.950 -0.097 0.000 2.113 506 F HA -0.024 4.509 4.527 0.011 0.000 0.297 506 F C 2.015 177.767 175.800 -0.080 0.000 1.103 506 F CA 1.107 59.060 58.000 -0.079 0.000 1.248 506 F CB -0.366 38.593 39.000 -0.068 0.000 0.999 506 F HN -0.024 nan 8.300 nan 0.000 0.475 507 N N -0.339 118.314 118.700 -0.079 0.000 2.166 507 N HA -0.172 4.575 4.740 0.012 0.000 0.186 507 N C 1.635 177.032 175.510 -0.187 0.000 1.019 507 N CA 1.645 54.607 53.050 -0.148 0.000 0.856 507 N CB -0.932 37.526 38.487 -0.049 0.000 0.993 507 N HN 0.296 nan 8.380 nan 0.000 0.426 508 C N 0.506 119.680 119.300 -0.211 0.000 2.673 508 C HA 0.251 4.718 4.460 0.012 0.000 0.274 508 C C 2.323 177.162 174.990 -0.252 0.000 1.276 508 C CA -0.883 57.972 59.018 -0.271 0.000 1.701 508 C CB -1.061 26.409 27.740 -0.449 0.000 1.836 508 C HN 0.396 nan 8.230 nan 0.000 0.596 509 R N 2.156 122.500 120.500 -0.259 0.000 2.113 509 R HA -0.269 4.079 4.340 0.012 0.000 0.244 509 R C 2.113 178.324 176.300 -0.148 0.000 1.142 509 R CA 2.096 58.063 56.100 -0.222 0.000 0.953 509 R CB -0.198 29.905 30.300 -0.328 0.000 0.860 509 R HN 0.476 nan 8.270 nan 0.000 0.438 510 K N 0.299 120.617 120.400 -0.136 0.000 1.987 510 K HA -0.205 4.122 4.320 0.012 0.000 0.216 510 K C 2.065 178.668 176.600 0.006 0.000 1.051 510 K CA 1.852 58.110 56.287 -0.049 0.000 0.942 510 K CB -0.533 31.957 32.500 -0.016 0.000 0.722 510 K HN 0.172 nan 8.250 nan 0.000 0.444 511 L N 0.455 121.684 121.223 0.010 0.000 2.043 511 L HA -0.181 4.167 4.340 0.012 0.000 0.212 511 L C 2.018 178.923 176.870 0.059 0.000 1.075 511 L CA 1.489 56.364 54.840 0.059 0.000 0.752 511 L CB -0.468 41.577 42.059 -0.023 0.000 0.891 511 L HN 0.142 nan 8.230 nan 0.000 0.432 512 V N -0.012 119.864 119.914 -0.064 0.000 2.219 512 V HA -0.365 3.762 4.120 0.012 0.000 0.248 512 V C 2.698 178.861 176.094 0.114 0.000 1.053 512 V CA 2.037 64.333 62.300 -0.007 0.000 1.009 512 V CB -1.268 30.485 31.823 -0.116 0.000 0.636 512 V HN 0.627 nan 8.190 nan 0.000 0.445 513 A N -0.968 121.885 122.820 0.055 0.000 2.121 513 A HA -0.184 4.143 4.320 0.012 0.000 0.218 513 A C 2.501 180.137 177.584 0.086 0.000 1.154 513 A CA 1.836 53.911 52.037 0.063 0.000 0.679 513 A CB -0.604 18.415 19.000 0.031 0.000 0.795 513 A HN 0.540 nan 8.150 nan 0.000 0.458 514 S N -0.364 115.400 115.700 0.108 0.000 2.383 514 S HA -0.033 4.445 4.470 0.012 0.000 0.227 514 S C 0.947 175.630 174.600 0.139 0.000 1.026 514 S CA 1.198 59.473 58.200 0.125 0.000 0.981 514 S CB -0.472 62.820 63.200 0.152 0.000 0.818 514 S HN 0.629 nan 8.310 nan 0.000 0.472 515 M N -0.827 118.884 119.600 0.185 0.000 2.393 515 M HA 0.555 5.043 4.480 0.012 0.000 0.316 515 M C -2.497 173.862 176.300 0.098 0.000 1.087 515 M CA -2.152 53.237 55.300 0.149 0.000 0.937 515 M CB 1.530 34.257 32.600 0.211 0.000 1.668 515 M HN -0.296 nan 8.290 nan 0.000 0.438 516 P HA -0.220 nan 4.420 nan 0.000 0.218 516 P C 1.650 178.935 177.300 -0.025 0.000 1.154 516 P CA 1.366 64.470 63.100 0.008 0.000 0.872 516 P CB 0.058 31.748 31.700 -0.017 0.000 0.790 517 L N -2.188 118.972 121.223 -0.104 0.000 2.010 517 L HA -0.261 4.086 4.340 0.012 0.000 0.219 517 L C 2.082 178.847 176.870 -0.175 0.000 1.077 517 L CA 2.051 56.743 54.840 -0.247 0.000 0.773 517 L CB -0.532 41.248 42.059 -0.465 0.000 0.892 517 L HN -0.102 nan 8.230 nan 0.000 0.436 518 F N -0.753 119.267 119.950 0.116 0.000 2.317 518 F HA 0.120 4.655 4.527 0.013 0.000 0.293 518 F C 2.486 178.315 175.800 0.050 0.000 1.085 518 F CA 0.605 58.656 58.000 0.086 0.000 1.390 518 F CB -1.191 37.805 39.000 -0.007 0.000 1.077 518 F HN 0.100 nan 8.300 nan 0.000 0.517 519 A N 0.586 123.528 122.820 0.203 0.000 1.908 519 A HA -0.192 4.136 4.320 0.012 0.000 0.218 519 A C 1.856 179.489 177.584 0.082 0.000 1.181 519 A CA 2.147 54.255 52.037 0.119 0.000 0.627 519 A CB -0.627 18.425 19.000 0.086 0.000 0.818 519 A HN 0.381 nan 8.150 nan 0.000 0.445 520 N N -0.724 118.013 118.700 0.062 0.000 2.220 520 N HA 0.281 5.028 4.740 0.012 0.000 0.195 520 N C 0.662 176.192 175.510 0.034 0.000 1.123 520 N CA 0.678 53.750 53.050 0.036 0.000 0.874 520 N CB -0.068 38.425 38.487 0.010 0.000 0.995 520 N HN 0.475 nan 8.380 nan 0.000 0.498 521 A N 0.919 123.778 122.820 0.065 0.000 2.292 521 A HA 0.109 4.437 4.320 0.012 0.000 0.265 521 A C 0.151 177.789 177.584 0.091 0.000 1.133 521 A CA -0.199 51.875 52.037 0.061 0.000 0.807 521 A CB 0.022 19.127 19.000 0.174 0.000 1.102 521 A HN 0.121 nan 8.150 nan 0.000 0.502 522 D N -0.488 119.956 120.400 0.074 0.000 2.383 522 D HA 0.268 4.915 4.640 0.012 0.000 0.252 522 D C -1.761 174.595 176.300 0.094 0.000 1.166 522 D CA -1.670 52.377 54.000 0.079 0.000 0.879 522 D CB 0.902 41.753 40.800 0.085 0.000 1.164 522 D HN 0.042 nan 8.370 nan 0.000 0.462 523 P HA -0.160 nan 4.420 nan 0.000 0.217 523 P C 0.777 178.070 177.300 -0.012 0.000 1.151 523 P CA 1.020 64.137 63.100 0.028 0.000 0.849 523 P CB 0.197 31.913 31.700 0.025 0.000 0.787 524 N N -1.596 117.112 118.700 0.014 0.000 2.309 524 N HA -0.131 4.617 4.740 0.012 0.000 0.182 524 N C 1.478 176.891 175.510 -0.163 0.000 1.018 524 N CA 0.773 53.835 53.050 0.019 0.000 0.876 524 N CB -0.781 37.814 38.487 0.180 0.000 0.972 524 N HN 0.217 nan 8.380 nan 0.000 0.434 525 F N 1.974 121.594 119.950 -0.549 0.000 2.098 525 F HA -0.060 4.476 4.527 0.014 0.000 0.294 525 F C 2.081 177.693 175.800 -0.315 0.000 1.107 525 F CA 0.753 58.209 58.000 -0.906 0.000 1.234 525 F CB -0.593 37.894 39.000 -0.855 0.000 1.002 525 F HN -0.253 nan 8.300 nan 0.000 0.472 526 V N 0.553 120.247 119.914 -0.366 0.000 2.282 526 V HA -0.376 3.752 4.120 0.012 0.000 0.249 526 V C 2.392 178.224 176.094 -0.436 0.000 1.057 526 V CA 2.541 64.627 62.300 -0.356 0.000 1.032 526 V CB -1.504 30.266 31.823 -0.088 0.000 0.645 526 V HN 0.485 nan 8.190 nan 0.000 0.447 527 T N 0.374 114.759 114.554 -0.282 0.000 2.622 527 T HA -0.209 4.148 4.350 0.012 0.000 0.266 527 T C 2.089 176.653 174.700 -0.226 0.000 1.047 527 T CA 1.910 63.878 62.100 -0.219 0.000 1.159 527 T CB -0.600 68.198 68.868 -0.116 0.000 0.863 527 T HN 0.598 nan 8.240 nan 0.000 0.422 528 A N 0.915 123.616 122.820 -0.199 0.000 1.948 528 A HA -0.182 4.146 4.320 0.012 0.000 0.220 528 A C 2.257 179.720 177.584 -0.201 0.000 1.177 528 A CA 2.202 54.163 52.037 -0.127 0.000 0.636 528 A CB -0.707 18.296 19.000 0.005 0.000 0.815 528 A HN 0.469 nan 8.150 nan 0.000 0.449 529 M N -0.458 118.910 119.600 -0.385 0.000 2.077 529 M HA 0.010 4.497 4.480 0.012 0.000 0.261 529 M C 1.922 178.023 176.300 -0.332 0.000 1.070 529 M CA 1.542 56.618 55.300 -0.374 0.000 1.125 529 M CB -0.444 31.817 32.600 -0.566 0.000 1.339 529 M HN 0.379 nan 8.290 nan 0.000 0.409 530 L N -1.086 119.876 121.223 -0.435 0.000 2.012 530 L HA -0.248 4.099 4.340 0.012 0.000 0.210 530 L C 2.230 178.964 176.870 -0.227 0.000 1.073 530 L CA 1.790 56.380 54.840 -0.416 0.000 0.748 530 L CB -1.444 40.352 42.059 -0.437 0.000 0.891 530 L HN 0.329 nan 8.230 nan 0.000 0.431 531 T N -0.542 113.910 114.554 -0.170 0.000 2.778 531 T HA -0.175 4.183 4.350 0.012 0.000 0.269 531 T C 1.726 176.399 174.700 -0.046 0.000 1.050 531 T CA 1.200 63.247 62.100 -0.088 0.000 1.137 531 T CB -0.097 68.730 68.868 -0.069 0.000 0.860 531 T HN 0.147 nan 8.240 nan 0.000 0.468 532 K N 0.605 120.974 120.400 -0.052 0.000 2.444 532 K HA 0.267 4.594 4.320 0.012 0.000 0.193 532 K C 0.613 177.231 176.600 0.031 0.000 1.024 532 K CA 0.003 56.288 56.287 -0.003 0.000 1.077 532 K CB -0.213 32.289 32.500 0.004 0.000 0.833 532 K HN 0.398 nan 8.250 nan 0.000 0.517 533 L N 1.423 122.655 121.223 0.015 0.000 2.417 533 L HA 0.171 4.519 4.340 0.012 0.000 0.268 533 L C 0.549 177.548 176.870 0.215 0.000 1.158 533 L CA -0.146 54.762 54.840 0.113 0.000 0.819 533 L CB 0.488 42.565 42.059 0.030 0.000 1.112 533 L HN -0.120 nan 8.230 nan 0.000 0.458 534 K N 3.351 123.915 120.400 0.273 0.000 2.483 534 K HA 0.272 4.599 4.320 0.012 0.000 0.256 534 K C -1.006 175.762 176.600 0.280 0.000 0.961 534 K CA -0.674 55.763 56.287 0.250 0.000 0.873 534 K CB 1.034 33.628 32.500 0.157 0.000 1.107 534 K HN 0.298 nan 8.250 nan 0.000 0.432 535 F N 3.622 123.629 119.950 0.094 0.000 2.538 535 F HA 0.129 4.662 4.527 0.009 0.000 0.371 535 F C -0.332 175.424 175.800 -0.074 0.000 1.087 535 F CA 0.698 58.587 58.000 -0.184 0.000 1.250 535 F CB 0.624 39.493 39.000 -0.218 0.000 1.110 535 F HN 0.568 nan 8.300 nan 0.000 0.570 536 E N 3.568 123.325 120.200 -0.738 0.000 2.356 536 E HA 0.518 4.875 4.350 0.012 0.000 0.275 536 E C -1.573 174.631 176.600 -0.661 0.000 0.904 536 E CA -1.055 55.059 56.400 -0.476 0.000 0.757 536 E CB 2.648 32.315 29.700 -0.056 0.000 1.232 536 E HN 0.340 nan 8.360 nan 0.000 0.442 537 V N 3.174 122.784 119.914 -0.506 0.000 2.444 537 V HA 0.450 4.577 4.120 0.012 0.000 0.294 537 V C -1.146 174.771 176.094 -0.295 0.000 1.022 537 V CA -0.598 61.527 62.300 -0.291 0.000 0.850 537 V CB 0.662 32.378 31.823 -0.178 0.000 0.992 537 V HN 0.510 nan 8.190 nan 0.000 0.426 538 F N 2.621 122.588 119.950 0.028 0.000 2.480 538 F HA 0.591 5.127 4.527 0.015 0.000 0.329 538 F C 0.549 176.300 175.800 -0.082 0.000 1.091 538 F CA -0.541 57.454 58.000 -0.008 0.000 0.972 538 F CB 1.713 40.663 39.000 -0.083 0.000 1.150 538 F HN 0.394 nan 8.300 nan 0.000 0.467 539 Q N 2.614 122.398 119.800 -0.026 0.000 2.205 539 Q HA 0.379 4.726 4.340 0.012 0.000 0.249 539 Q C -2.486 173.287 176.000 -0.378 0.000 0.948 539 Q CA -2.200 53.330 55.803 -0.455 0.000 0.895 539 Q CB 0.987 29.590 28.738 -0.224 0.000 1.249 539 Q HN 0.244 nan 8.270 nan 0.000 0.458 540 P HA -0.121 nan 4.420 nan 0.000 0.260 540 P C 0.387 177.564 177.300 -0.205 0.000 1.172 540 P CA 1.581 64.495 63.100 -0.311 0.000 0.760 540 P CB 0.183 31.715 31.700 -0.279 0.000 0.773 541 G N 2.202 110.881 108.800 -0.202 0.000 2.217 541 G HA2 -0.196 3.771 3.960 0.012 0.000 0.246 541 G HA3 -0.196 3.771 3.960 0.012 0.000 0.246 541 G C 0.058 174.818 174.900 -0.234 0.000 0.990 541 G CA -0.323 44.652 45.100 -0.209 0.000 0.627 541 G HN 0.484 nan 8.290 nan 0.000 0.522 542 D N -0.173 120.135 120.400 -0.154 0.000 2.399 542 D HA 0.329 4.976 4.640 0.012 0.000 0.241 542 D C -0.018 176.187 176.300 -0.158 0.000 1.133 542 D CA 0.212 54.177 54.000 -0.059 0.000 0.890 542 D CB 0.318 41.195 40.800 0.128 0.000 1.201 542 D HN 0.185 nan 8.370 nan 0.000 0.432 543 Y N 1.932 122.204 120.300 -0.047 0.000 2.650 543 Y HA 0.137 4.694 4.550 0.012 0.000 0.343 543 Y C 1.439 177.262 175.900 -0.129 0.000 1.078 543 Y CA -0.291 57.754 58.100 -0.091 0.000 1.356 543 Y CB -0.027 38.402 38.460 -0.052 0.000 1.204 543 Y HN 0.318 nan 8.280 nan 0.000 0.508 544 I N 2.080 122.535 120.570 -0.193 0.000 2.163 544 I HA -0.185 3.992 4.170 0.012 0.000 0.240 544 I C 0.446 176.479 176.117 -0.139 0.000 1.081 544 I CA 1.343 62.366 61.300 -0.461 0.000 1.353 544 I CB 0.054 37.566 38.000 -0.814 0.000 1.054 544 I HN 0.317 nan 8.210 nan 0.000 0.407 545 I N 0.664 121.217 120.570 -0.029 0.000 2.465 545 I HA 0.308 4.485 4.170 0.012 0.000 0.291 545 I C -0.315 175.861 176.117 0.098 0.000 1.014 545 I CA -0.519 60.827 61.300 0.077 0.000 1.093 545 I CB 1.906 39.980 38.000 0.124 0.000 1.267 545 I HN 0.010 nan 8.210 nan 0.000 0.431 546 R N 4.899 125.428 120.500 0.048 0.000 2.246 546 R HA 0.221 4.568 4.340 0.012 0.000 0.332 546 R C -0.111 176.177 176.300 -0.020 0.000 0.974 546 R CA -0.646 55.435 56.100 -0.030 0.000 0.837 546 R CB 1.394 31.594 30.300 -0.166 0.000 1.145 546 R HN 0.576 nan 8.270 nan 0.000 0.467 547 E N 1.330 121.530 120.200 -0.001 0.000 2.534 547 E HA -0.124 4.233 4.350 0.012 0.000 0.264 547 E C 0.644 177.232 176.600 -0.020 0.000 0.981 547 E CA 1.528 57.927 56.400 -0.002 0.000 0.948 547 E CB 0.399 30.100 29.700 0.003 0.000 0.934 547 E HN 0.856 nan 8.360 nan 0.000 0.459 548 G N 3.016 111.810 108.800 -0.011 0.000 2.194 548 G HA2 -0.263 3.704 3.960 0.012 0.000 0.236 548 G HA3 -0.263 3.704 3.960 0.012 0.000 0.236 548 G C 0.268 175.159 174.900 -0.016 0.000 0.987 548 G CA 0.436 45.527 45.100 -0.016 0.000 0.635 548 G HN 0.838 nan 8.290 nan 0.000 0.520 549 T N -0.670 113.876 114.554 -0.013 0.000 2.929 549 T HA 0.709 5.066 4.350 0.012 0.000 0.284 549 T C 0.569 175.269 174.700 -0.001 0.000 1.014 549 T CA -0.836 61.258 62.100 -0.009 0.000 1.051 549 T CB 1.925 70.787 68.868 -0.011 0.000 1.028 549 T HN 0.556 nan 8.240 nan 0.000 0.485 550 I N 2.396 122.965 120.570 -0.001 0.000 2.576 550 I HA 0.267 4.445 4.170 0.012 0.000 0.288 550 I C 1.372 177.489 176.117 0.000 0.000 1.126 550 I CA -0.221 61.078 61.300 -0.001 0.000 1.362 550 I CB -0.427 37.572 38.000 -0.001 0.000 1.419 550 I HN 0.877 nan 8.210 nan 0.000 0.533 551 G N 5.409 114.207 108.800 -0.003 0.000 2.432 551 G HA2 0.297 4.264 3.960 0.012 0.000 0.257 551 G HA3 0.297 4.264 3.960 0.012 0.000 0.257 551 G C 0.444 175.322 174.900 -0.035 0.000 1.238 551 G CA -0.483 44.612 45.100 -0.008 0.000 0.838 551 G HN 0.767 nan 8.290 nan 0.000 0.547 552 K N 0.500 120.874 120.400 -0.043 0.000 2.517 552 K HA 0.157 4.485 4.320 0.012 0.000 0.210 552 K C 0.038 176.565 176.600 -0.121 0.000 1.166 552 K CA 0.069 56.316 56.287 -0.065 0.000 1.030 552 K CB 1.044 33.527 32.500 -0.029 0.000 0.974 552 K HN 0.401 nan 8.250 nan 0.000 0.585 553 K N 1.389 121.687 120.400 -0.170 0.000 2.508 553 K HA 0.492 4.819 4.320 0.012 0.000 0.260 553 K C -0.911 175.414 176.600 -0.458 0.000 0.949 553 K CA -0.784 55.304 56.287 -0.332 0.000 0.834 553 K CB 2.431 34.690 32.500 -0.400 0.000 1.365 553 K HN -0.043 nan 8.250 nan 0.000 0.437 554 M N -0.227 118.993 119.600 -0.634 0.000 2.644 554 M HA 0.596 5.084 4.480 0.012 0.000 0.304 554 M C -1.649 174.100 176.300 -0.918 0.000 1.215 554 M CA -0.663 54.252 55.300 -0.643 0.000 0.871 554 M CB 1.555 33.791 32.600 -0.606 0.000 1.740 554 M HN 0.498 nan 8.290 nan 0.000 0.464 555 Y N 0.424 120.228 120.300 -0.826 0.000 2.477 555 Y HA 0.683 5.240 4.550 0.012 0.000 0.347 555 Y C -1.465 174.031 175.900 -0.673 0.000 0.981 555 Y CA -0.776 56.884 58.100 -0.732 0.000 1.033 555 Y CB 1.851 39.725 38.460 -0.976 0.000 1.245 555 Y HN 0.574 nan 8.280 nan 0.000 0.455 556 F N 2.950 123.012 119.950 0.187 0.000 2.427 556 F HA 0.525 5.059 4.527 0.011 0.000 0.346 556 F C -0.077 175.940 175.800 0.361 0.000 1.120 556 F CA -0.800 57.400 58.000 0.333 0.000 1.033 556 F CB 1.053 40.289 39.000 0.393 0.000 1.126 556 F HN 0.230 nan 8.300 nan 0.000 0.462 557 I N 3.628 124.490 120.570 0.487 0.000 2.301 557 I HA 0.098 4.275 4.170 0.012 0.000 0.292 557 I C 1.087 177.439 176.117 0.391 0.000 1.046 557 I CA 0.118 61.655 61.300 0.395 0.000 1.282 557 I CB 1.411 39.595 38.000 0.307 0.000 1.409 557 I HN 0.795 nan 8.210 nan 0.000 0.484 558 Q N 5.114 125.164 119.800 0.416 0.000 2.123 558 Q HA -0.062 4.285 4.340 0.012 0.000 0.196 558 Q C -0.201 176.020 176.000 0.369 0.000 0.958 558 Q CA 1.156 57.211 55.803 0.420 0.000 0.841 558 Q CB 0.511 29.562 28.738 0.522 0.000 0.915 558 Q HN 0.707 nan 8.270 nan 0.000 0.455 559 H N -1.743 117.456 119.070 0.215 0.000 3.099 559 H HA 0.513 5.076 4.556 0.012 0.000 0.342 559 H C -0.859 174.554 175.328 0.143 0.000 1.054 559 H CA 0.451 56.596 56.048 0.162 0.000 1.328 559 H CB 1.603 31.456 29.762 0.153 0.000 1.876 559 H HN 0.404 nan 8.280 nan 0.000 0.495 560 G N 1.300 109.836 108.800 -0.440 0.000 2.369 560 G HA2 0.346 4.314 3.960 0.012 0.000 0.307 560 G HA3 0.346 4.314 3.960 0.012 0.000 0.307 560 G C -2.151 172.649 174.900 -0.168 0.000 1.327 560 G CA -0.264 44.661 45.100 -0.292 0.000 0.963 560 G HN 0.695 nan 8.290 nan 0.000 0.590 561 V N -0.045 119.786 119.914 -0.138 0.000 2.760 561 V HA 0.794 4.922 4.120 0.012 0.000 0.309 561 V C 0.289 176.286 176.094 -0.161 0.000 1.077 561 V CA -0.232 61.993 62.300 -0.125 0.000 0.910 561 V CB 1.609 33.366 31.823 -0.111 0.000 1.008 561 V HN 1.724 nan 8.190 nan 0.000 0.424 562 V N 1.216 121.007 119.914 -0.205 0.000 2.864 562 V HA 0.838 4.966 4.120 0.012 0.000 0.314 562 V C -0.230 175.695 176.094 -0.282 0.000 1.073 562 V CA -0.570 61.543 62.300 -0.310 0.000 0.956 562 V CB 2.141 33.641 31.823 -0.538 0.000 1.023 562 V HN 0.730 nan 8.190 nan 0.000 0.435 563 S N 1.828 117.354 115.700 -0.290 0.000 2.449 563 S HA 0.670 5.148 4.470 0.012 0.000 0.310 563 S C -0.400 174.053 174.600 -0.245 0.000 1.096 563 S CA -0.531 57.532 58.200 -0.229 0.000 1.095 563 S CB 1.475 64.557 63.200 -0.196 0.000 1.007 563 S HN 0.757 nan 8.310 nan 0.000 0.474 564 V N 4.535 124.332 119.914 -0.196 0.000 2.318 564 V HA 0.321 4.448 4.120 0.012 0.000 0.271 564 V C -0.348 175.684 176.094 -0.105 0.000 1.030 564 V CA -0.632 61.570 62.300 -0.164 0.000 0.844 564 V CB 0.781 32.519 31.823 -0.143 0.000 1.015 564 V HN 0.723 nan 8.190 nan 0.000 0.460 565 L N 6.384 127.556 121.223 -0.085 0.000 2.270 565 L HA 0.459 4.807 4.340 0.012 0.000 0.286 565 L C 0.892 177.745 176.870 -0.028 0.000 1.059 565 L CA 0.338 55.148 54.840 -0.050 0.000 0.839 565 L CB 1.104 43.144 42.059 -0.033 0.000 1.221 565 L HN 0.750 nan 8.230 nan 0.000 0.431 566 T N 0.833 115.371 114.554 -0.027 0.000 3.477 566 T HA 0.332 4.690 4.350 0.012 0.000 0.347 566 T C 0.314 175.006 174.700 -0.012 0.000 1.567 566 T CA -0.725 61.366 62.100 -0.015 0.000 1.169 566 T CB -0.456 68.403 68.868 -0.015 0.000 1.196 566 T HN 0.604 nan 8.240 nan 0.000 0.768 567 K N 1.528 121.923 120.400 -0.008 0.000 3.244 567 K HA -0.158 4.169 4.320 0.012 0.000 0.270 567 K C 1.332 177.925 176.600 -0.012 0.000 1.016 567 K CA 0.726 57.008 56.287 -0.008 0.000 0.754 567 K CB -1.753 30.743 32.500 -0.007 0.000 1.326 567 K HN 1.147 nan 8.250 nan 0.000 0.465 568 G N -0.110 108.681 108.800 -0.015 0.000 3.400 568 G HA2 -0.445 3.522 3.960 0.012 0.000 0.209 568 G HA3 -0.445 3.522 3.960 0.012 0.000 0.209 568 G C 0.731 175.617 174.900 -0.022 0.000 1.411 568 G CA 0.584 45.673 45.100 -0.017 0.000 0.917 568 G HN 0.497 nan 8.290 nan 0.000 0.570 569 N N -0.933 117.754 118.700 -0.021 0.000 2.811 569 N HA -0.196 4.552 4.740 0.012 0.000 0.211 569 N C 0.685 176.178 175.510 -0.030 0.000 0.990 569 N CA 2.528 55.562 53.050 -0.026 0.000 1.362 569 N CB -1.218 37.249 38.487 -0.033 0.000 0.940 569 N HN 1.223 nan 8.380 nan 0.000 0.572 570 K N 2.425 122.808 120.400 -0.028 0.000 2.501 570 K HA -0.212 4.115 4.320 0.012 0.000 0.254 570 K C 0.254 176.828 176.600 -0.044 0.000 1.063 570 K CA 1.316 57.582 56.287 -0.034 0.000 1.083 570 K CB -0.692 31.789 32.500 -0.033 0.000 0.730 570 K HN 0.592 nan 8.250 nan 0.000 0.440 571 E N 0.409 120.576 120.200 -0.054 0.000 2.556 571 E HA -0.061 4.297 4.350 0.012 0.000 0.273 571 E C -0.007 176.553 176.600 -0.067 0.000 1.123 571 E CA 0.574 56.932 56.400 -0.070 0.000 1.033 571 E CB 0.061 29.712 29.700 -0.082 0.000 1.025 571 E HN 0.447 nan 8.360 nan 0.000 0.465 572 M N 0.496 120.048 119.600 -0.080 0.000 2.591 572 M HA 0.373 4.860 4.480 0.012 0.000 0.306 572 M C -0.539 175.702 176.300 -0.100 0.000 1.190 572 M CA -0.930 54.325 55.300 -0.075 0.000 0.889 572 M CB 2.219 34.779 32.600 -0.066 0.000 1.728 572 M HN 0.177 nan 8.290 nan 0.000 0.458 573 K N 2.150 122.496 120.400 -0.090 0.000 2.203 573 K HA 0.807 5.134 4.320 0.012 0.000 0.251 573 K C -1.474 175.068 176.600 -0.096 0.000 0.944 573 K CA -0.540 55.684 56.287 -0.106 0.000 0.829 573 K CB 2.156 34.604 32.500 -0.087 0.000 1.125 573 K HN 0.628 nan 8.250 nan 0.000 0.430 574 L N 0.956 122.111 121.223 -0.113 0.000 2.431 574 L HA 0.372 4.719 4.340 0.012 0.000 0.266 574 L C 0.089 176.926 176.870 -0.055 0.000 0.978 574 L CA -0.405 54.391 54.840 -0.074 0.000 0.822 574 L CB 2.217 44.232 42.059 -0.073 0.000 1.310 574 L HN 0.888 nan 8.230 nan 0.000 0.409 575 S N -0.272 115.420 115.700 -0.013 0.000 3.081 575 S HA 0.504 4.982 4.470 0.012 0.000 0.316 575 S C -0.985 173.650 174.600 0.057 0.000 1.089 575 S CA -0.963 57.235 58.200 -0.003 0.000 0.897 575 S CB 1.069 64.257 63.200 -0.021 0.000 1.358 575 S HN 0.500 nan 8.310 nan 0.000 0.678 576 D N 0.996 121.434 120.400 0.064 0.000 2.648 576 D HA 0.405 5.053 4.640 0.012 0.000 0.229 576 D C 1.329 177.711 176.300 0.135 0.000 1.119 576 D CA 2.383 56.461 54.000 0.130 0.000 0.850 576 D CB -0.316 40.572 40.800 0.146 0.000 1.169 576 D HN 1.267 nan 8.370 nan 0.000 0.489 577 G N 1.065 109.978 108.800 0.189 0.000 2.175 577 G HA2 -0.220 3.747 3.960 0.012 0.000 0.244 577 G HA3 -0.220 3.747 3.960 0.012 0.000 0.244 577 G C 0.315 175.312 174.900 0.162 0.000 0.982 577 G CA 0.404 45.613 45.100 0.182 0.000 0.641 577 G HN 0.967 nan 8.290 nan 0.000 0.527 578 S N -0.559 115.233 115.700 0.154 0.000 2.634 578 S HA 0.897 5.375 4.470 0.012 0.000 0.296 578 S C -0.481 174.220 174.600 0.168 0.000 1.104 578 S CA -0.314 57.910 58.200 0.041 0.000 0.920 578 S CB 2.258 65.438 63.200 -0.033 0.000 1.111 578 S HN 1.518 nan 8.310 nan 0.000 0.493 579 Y N -0.653 119.726 120.300 0.132 0.000 2.598 579 Y HA 0.907 5.465 4.550 0.013 0.000 0.340 579 Y C -0.750 175.193 175.900 0.072 0.000 1.038 579 Y CA -2.123 55.964 58.100 -0.021 0.000 1.100 579 Y CB 0.620 38.867 38.460 -0.354 0.000 1.281 579 Y HN 0.868 nan 8.280 nan 0.000 0.488 580 F N -2.223 117.829 119.950 0.170 0.000 2.662 580 F HA 0.810 5.345 4.527 0.013 0.000 0.312 580 F C 0.503 176.363 175.800 0.099 0.000 1.113 580 F CA -1.114 56.950 58.000 0.108 0.000 0.951 580 F CB 1.752 40.766 39.000 0.024 0.000 1.344 580 F HN 1.002 nan 8.300 nan 0.000 0.462 581 G N 0.335 109.245 108.800 0.182 0.000 2.213 581 G HA2 -0.311 3.656 3.960 0.012 0.000 0.236 581 G HA3 -0.311 3.656 3.960 0.012 0.000 0.236 581 G C 0.948 175.773 174.900 -0.125 0.000 0.991 581 G CA 0.383 45.496 45.100 0.022 0.000 0.629 581 G HN 1.076 nan 8.290 nan 0.000 0.517 582 E N 1.387 121.520 120.200 -0.111 0.000 2.153 582 E HA -0.077 4.281 4.350 0.012 0.000 0.194 582 E C 2.492 179.014 176.600 -0.129 0.000 0.988 582 E CA 1.204 57.484 56.400 -0.199 0.000 0.811 582 E CB -0.504 29.227 29.700 0.051 0.000 0.746 582 E HN 0.613 nan 8.360 nan 0.000 0.466 583 I N 1.075 121.633 120.570 -0.020 0.000 2.113 583 I HA -0.349 3.828 4.170 0.012 0.000 0.242 583 I C 2.548 178.645 176.117 -0.033 0.000 1.064 583 I CA 1.726 63.028 61.300 0.002 0.000 1.320 583 I CB -0.498 37.519 38.000 0.028 0.000 1.028 583 I HN 0.217 nan 8.210 nan 0.000 0.406 584 C N 0.180 119.446 119.300 -0.057 0.000 2.448 584 C HA -0.022 4.446 4.460 0.012 0.000 0.280 584 C C 2.509 177.435 174.990 -0.107 0.000 1.398 584 C CA 0.017 58.999 59.018 -0.061 0.000 1.774 584 C CB -0.886 26.827 27.740 -0.045 0.000 1.888 584 C HN 0.422 nan 8.230 nan 0.000 0.519 585 L N 0.120 121.212 121.223 -0.219 0.000 2.362 585 L HA -0.011 4.336 4.340 0.012 0.000 0.219 585 L C 2.092 178.883 176.870 -0.132 0.000 1.134 585 L CA 1.622 56.263 54.840 -0.331 0.000 0.807 585 L CB -0.406 41.122 42.059 -0.885 0.000 0.927 585 L HN 0.343 nan 8.230 nan 0.000 0.447 586 L N -2.289 118.902 121.223 -0.054 0.000 2.470 586 L HA 0.051 4.399 4.340 0.012 0.000 0.219 586 L C 2.263 179.159 176.870 0.043 0.000 1.071 586 L CA 0.971 55.845 54.840 0.057 0.000 0.850 586 L CB -0.405 41.703 42.059 0.081 0.000 1.040 586 L HN 0.316 nan 8.230 nan 0.000 0.475 587 T N -3.631 110.932 114.554 0.016 0.000 3.039 587 T HA 0.063 4.420 4.350 0.012 0.000 0.250 587 T C 1.138 175.844 174.700 0.009 0.000 1.052 587 T CA -0.128 61.981 62.100 0.016 0.000 1.125 587 T CB 0.089 68.964 68.868 0.011 0.000 0.908 587 T HN 0.186 nan 8.240 nan 0.000 0.473 588 R N 0.843 121.342 120.500 -0.002 0.000 3.651 588 R HA -0.112 4.236 4.340 0.012 0.000 0.292 588 R C 0.659 176.958 176.300 -0.002 0.000 1.161 588 R CA 0.143 56.241 56.100 -0.004 0.000 0.787 588 R CB -2.039 28.266 30.300 0.007 0.000 1.249 588 R HN 0.693 nan 8.270 nan 0.000 0.476 589 G N -0.221 108.576 108.800 -0.004 0.000 3.039 589 G HA2 0.586 4.553 3.960 0.012 0.000 0.159 589 G HA3 0.586 4.553 3.960 0.012 0.000 0.159 589 G C -0.452 174.446 174.900 -0.002 0.000 1.284 589 G CA -0.762 44.337 45.100 -0.001 0.000 0.996 589 G HN -0.030 nan 8.290 nan 0.000 0.592 590 R N 0.311 120.811 120.500 -0.000 0.000 2.500 590 R HA 0.377 4.724 4.340 0.012 0.000 0.275 590 R C -0.064 176.238 176.300 0.005 0.000 1.051 590 R CA -0.804 55.297 56.100 0.001 0.000 1.088 590 R CB 0.552 30.852 30.300 -0.001 0.000 1.063 590 R HN 0.344 nan 8.270 nan 0.000 0.511 591 R N 1.332 121.837 120.500 0.009 0.000 2.484 591 R HA -0.016 4.331 4.340 0.012 0.000 0.293 591 R C 1.095 177.405 176.300 0.016 0.000 1.023 591 R CA 0.322 56.433 56.100 0.019 0.000 1.037 591 R CB -0.072 30.245 30.300 0.029 0.000 0.951 591 R HN 0.792 nan 8.270 nan 0.000 0.418 592 T N -1.154 113.412 114.554 0.020 0.000 3.088 592 T HA 0.273 4.631 4.350 0.012 0.000 0.259 592 T C 0.727 175.434 174.700 0.012 0.000 1.122 592 T CA 0.545 62.654 62.100 0.014 0.000 1.095 592 T CB 0.285 69.163 68.868 0.017 0.000 0.930 592 T HN 0.608 nan 8.240 nan 0.000 0.508 593 A N 0.032 122.862 122.820 0.016 0.000 2.557 593 A HA 0.726 5.054 4.320 0.012 0.000 0.292 593 A C -0.782 176.811 177.584 0.014 0.000 1.139 593 A CA -0.842 51.200 52.037 0.007 0.000 0.665 593 A CB 1.127 20.125 19.000 -0.005 0.000 1.285 593 A HN 0.171 nan 8.150 nan 0.000 0.433 594 S N -0.812 114.893 115.700 0.008 0.000 2.565 594 S HA 0.694 5.172 4.470 0.012 0.000 0.290 594 S C -0.919 173.647 174.600 -0.056 0.000 1.150 594 S CA -0.401 57.820 58.200 0.034 0.000 1.058 594 S CB 1.439 64.707 63.200 0.114 0.000 1.032 594 S HN 0.928 nan 8.310 nan 0.000 0.510 595 V N 3.588 123.442 119.914 -0.101 0.000 2.524 595 V HA 0.505 4.632 4.120 0.012 0.000 0.297 595 V C -0.356 175.529 176.094 -0.348 0.000 1.035 595 V CA -0.718 61.393 62.300 -0.315 0.000 0.867 595 V CB 1.613 33.108 31.823 -0.546 0.000 1.004 595 V HN 0.762 nan 8.190 nan 0.000 0.426 596 R N 2.361 122.628 120.500 -0.388 0.000 2.778 596 R HA 0.832 5.179 4.340 0.012 0.000 0.277 596 R C -0.196 175.879 176.300 -0.374 0.000 0.977 596 R CA -0.727 55.130 56.100 -0.406 0.000 0.950 596 R CB 2.276 32.290 30.300 -0.475 0.000 1.165 596 R HN 0.804 nan 8.270 nan 0.000 0.474 597 A N 1.330 123.958 122.820 -0.320 0.000 2.454 597 A HA 0.047 4.375 4.320 0.012 0.000 0.260 597 A C 0.109 177.555 177.584 -0.230 0.000 1.106 597 A CA -0.160 51.727 52.037 -0.251 0.000 0.780 597 A CB 0.228 19.130 19.000 -0.163 0.000 1.044 597 A HN 0.763 nan 8.150 nan 0.000 0.498 598 D N 0.897 121.175 120.400 -0.204 0.000 2.232 598 D HA 0.002 4.649 4.640 0.012 0.000 0.220 598 D C 1.660 177.869 176.300 -0.152 0.000 0.982 598 D CA 2.130 56.028 54.000 -0.170 0.000 0.892 598 D CB 0.058 40.769 40.800 -0.147 0.000 1.040 598 D HN 0.705 nan 8.370 nan 0.000 0.463 599 T N -2.650 111.824 114.554 -0.132 0.000 2.906 599 T HA 0.272 4.629 4.350 0.012 0.000 0.283 599 T C 0.053 174.668 174.700 -0.141 0.000 1.098 599 T CA -0.616 61.426 62.100 -0.098 0.000 0.960 599 T CB -0.099 68.739 68.868 -0.049 0.000 1.776 599 T HN -0.096 nan 8.240 nan 0.000 0.594 600 Y N -0.135 120.124 120.300 -0.067 0.000 2.336 600 Y HA 0.439 4.996 4.550 0.011 0.000 0.335 600 Y C 0.081 175.970 175.900 -0.018 0.000 1.046 600 Y CA -0.715 57.345 58.100 -0.067 0.000 1.198 600 Y CB 0.392 38.763 38.460 -0.150 0.000 1.182 600 Y HN 0.683 nan 8.280 nan 0.000 0.502 601 C N 5.395 124.785 119.300 0.149 0.000 2.298 601 C HA 0.482 4.950 4.460 0.012 0.000 0.323 601 C C 0.047 175.138 174.990 0.168 0.000 1.284 601 C CA -1.210 57.890 59.018 0.138 0.000 1.577 601 C CB 0.045 27.843 27.740 0.098 0.000 2.249 601 C HN 0.730 nan 8.230 nan 0.000 0.497 602 R N 3.565 124.159 120.500 0.157 0.000 2.280 602 R HA 0.599 4.946 4.340 0.012 0.000 0.326 602 R C -0.680 175.636 176.300 0.026 0.000 1.080 602 R CA -0.063 56.067 56.100 0.050 0.000 1.002 602 R CB 0.415 30.889 30.300 0.291 0.000 1.136 602 R HN 0.658 nan 8.270 nan 0.000 0.509 603 L N 1.644 122.799 121.223 -0.113 0.000 2.335 603 L HA 0.588 4.935 4.340 0.012 0.000 0.268 603 L C -0.705 176.086 176.870 -0.132 0.000 1.016 603 L CA -1.273 53.610 54.840 0.071 0.000 0.805 603 L CB 0.940 43.157 42.059 0.264 0.000 1.311 603 L HN 0.343 nan 8.230 nan 0.000 0.456 604 Y N -0.245 120.240 120.300 0.310 0.000 2.346 604 Y HA 0.337 4.894 4.550 0.011 0.000 0.332 604 Y C 0.158 176.244 175.900 0.311 0.000 0.985 604 Y CA -0.678 57.605 58.100 0.306 0.000 1.112 604 Y CB 2.250 40.895 38.460 0.308 0.000 1.170 604 Y HN 0.537 nan 8.280 nan 0.000 0.447 605 S N 3.204 119.085 115.700 0.303 0.000 2.651 605 S HA 0.817 5.294 4.470 0.012 0.000 0.291 605 S C -1.333 173.313 174.600 0.077 0.000 1.141 605 S CA -0.695 57.511 58.200 0.011 0.000 1.027 605 S CB 1.993 65.107 63.200 -0.144 0.000 1.043 605 S HN 0.547 nan 8.310 nan 0.000 0.530 606 L N 2.314 123.503 121.223 -0.056 0.000 2.441 606 L HA 0.544 4.891 4.340 0.012 0.000 0.270 606 L C -0.042 176.773 176.870 -0.091 0.000 0.973 606 L CA -0.119 54.739 54.840 0.030 0.000 0.842 606 L CB 1.898 44.083 42.059 0.209 0.000 1.239 606 L HN 1.026 nan 8.230 nan 0.000 0.406 607 S N 3.038 118.717 115.700 -0.035 0.000 2.585 607 S HA 0.197 4.675 4.470 0.012 0.000 0.273 607 S C 1.251 175.844 174.600 -0.011 0.000 1.339 607 S CA 0.061 58.232 58.200 -0.047 0.000 1.028 607 S CB 1.477 64.674 63.200 -0.005 0.000 0.906 607 S HN 0.754 nan 8.310 nan 0.000 0.528 608 V N 1.299 121.189 119.914 -0.040 0.000 2.392 608 V HA -0.183 3.944 4.120 0.012 0.000 0.249 608 V C 1.781 177.948 176.094 0.122 0.000 1.059 608 V CA 2.544 64.851 62.300 0.011 0.000 1.051 608 V CB -0.985 30.821 31.823 -0.028 0.000 0.658 608 V HN 0.951 nan 8.190 nan 0.000 0.455 609 D N 0.249 120.690 120.400 0.068 0.000 2.097 609 D HA -0.125 4.522 4.640 0.012 0.000 0.195 609 D C 2.007 178.349 176.300 0.069 0.000 0.989 609 D CA 1.463 55.501 54.000 0.062 0.000 0.827 609 D CB -0.445 40.377 40.800 0.037 0.000 0.966 609 D HN 0.464 nan 8.370 nan 0.000 0.456 610 N N -0.036 118.708 118.700 0.074 0.000 2.309 610 N HA -0.111 4.636 4.740 0.012 0.000 0.182 610 N C 1.585 177.149 175.510 0.089 0.000 1.018 610 N CA 0.159 53.249 53.050 0.066 0.000 0.876 610 N CB -0.318 38.205 38.487 0.060 0.000 0.972 610 N HN 0.186 nan 8.380 nan 0.000 0.434 611 F N 2.349 122.270 119.950 -0.047 0.000 2.084 611 F HA -0.051 4.482 4.527 0.011 0.000 0.296 611 F C 1.870 177.639 175.800 -0.052 0.000 1.111 611 F CA 1.298 59.247 58.000 -0.084 0.000 1.224 611 F CB -0.338 38.570 39.000 -0.154 0.000 0.991 611 F HN -0.044 nan 8.300 nan 0.000 0.471 612 N N 0.549 119.222 118.700 -0.044 0.000 2.309 612 N HA -0.174 4.573 4.740 0.012 0.000 0.182 612 N C 1.892 177.348 175.510 -0.090 0.000 1.018 612 N CA 1.201 54.176 53.050 -0.125 0.000 0.876 612 N CB -0.499 37.997 38.487 0.014 0.000 0.972 612 N HN 0.563 nan 8.380 nan 0.000 0.434 613 E N 0.771 120.951 120.200 -0.034 0.000 2.051 613 E HA -0.118 4.239 4.350 0.012 0.000 0.192 613 E C 1.732 178.329 176.600 -0.005 0.000 0.991 613 E CA 0.963 57.356 56.400 -0.011 0.000 0.799 613 E CB 0.210 29.916 29.700 0.010 0.000 0.748 613 E HN -0.004 nan 8.360 nan 0.000 0.449 614 V N 1.400 121.313 119.914 -0.002 0.000 2.295 614 V HA -0.254 3.874 4.120 0.012 0.000 0.246 614 V C 2.430 178.599 176.094 0.125 0.000 1.049 614 V CA 1.460 63.812 62.300 0.086 0.000 1.024 614 V CB -0.424 31.441 31.823 0.070 0.000 0.648 614 V HN 0.361 nan 8.190 nan 0.000 0.447 615 L N -0.250 120.944 121.223 -0.047 0.000 2.450 615 L HA -0.153 4.194 4.340 0.012 0.000 0.224 615 L C 2.386 179.233 176.870 -0.039 0.000 1.149 615 L CA 1.094 55.899 54.840 -0.059 0.000 0.816 615 L CB -0.569 41.310 42.059 -0.301 0.000 0.932 615 L HN 0.449 nan 8.230 nan 0.000 0.449 616 E N -0.061 120.115 120.200 -0.041 0.000 2.208 616 E HA -0.235 4.122 4.350 0.012 0.000 0.193 616 E C 1.882 178.439 176.600 -0.071 0.000 0.988 616 E CA 0.923 57.295 56.400 -0.047 0.000 0.828 616 E CB 0.252 29.930 29.700 -0.037 0.000 0.763 616 E HN 0.469 nan 8.360 nan 0.000 0.478 617 E N -0.793 119.358 120.200 -0.082 0.000 2.340 617 E HA -0.020 4.337 4.350 0.012 0.000 0.198 617 E C -0.232 176.058 176.600 -0.517 0.000 0.961 617 E CA 0.158 56.393 56.400 -0.276 0.000 0.905 617 E CB 0.465 29.989 29.700 -0.293 0.000 0.884 617 E HN 0.149 nan 8.360 nan 0.000 0.491 618 Y N 0.595 120.921 120.300 0.044 0.000 2.495 618 Y HA 0.293 4.850 4.550 0.011 0.000 0.362 618 Y C -1.962 173.917 175.900 -0.034 0.000 0.956 618 Y CA -2.096 56.017 58.100 0.022 0.000 1.127 618 Y CB 1.183 39.707 38.460 0.106 0.000 1.173 618 Y HN 0.106 nan 8.280 nan 0.000 0.639 619 P HA -0.242 nan 4.420 nan 0.000 0.216 619 P C 1.451 178.751 177.300 0.001 0.000 1.150 619 P CA 1.703 64.800 63.100 -0.004 0.000 0.843 619 P CB 0.410 32.096 31.700 -0.024 0.000 0.787 620 M N -1.704 117.894 119.600 -0.003 0.000 2.296 620 M HA -0.010 4.477 4.480 0.012 0.000 0.265 620 M C 1.985 178.262 176.300 -0.039 0.000 1.064 620 M CA 1.120 56.410 55.300 -0.017 0.000 1.109 620 M CB -1.388 31.199 32.600 -0.023 0.000 1.396 620 M HN -0.023 nan 8.290 nan 0.000 0.430 621 M N -0.832 118.721 119.600 -0.078 0.000 2.549 621 M HA -0.099 4.389 4.480 0.012 0.000 0.260 621 M C 1.918 178.264 176.300 0.076 0.000 1.076 621 M CA 0.922 56.127 55.300 -0.159 0.000 1.090 621 M CB -1.309 30.989 32.600 -0.503 0.000 1.418 621 M HN 0.312 nan 8.290 nan 0.000 0.486 622 R N 0.600 121.164 120.500 0.107 0.000 2.189 622 R HA -0.128 4.220 4.340 0.012 0.000 0.223 622 R C 2.230 178.682 176.300 0.253 0.000 1.092 622 R CA 1.035 57.267 56.100 0.219 0.000 0.989 622 R CB -0.094 30.253 30.300 0.080 0.000 0.876 622 R HN 0.309 nan 8.270 nan 0.000 0.457 623 R N 0.134 120.705 120.500 0.118 0.000 2.092 623 R HA -0.096 4.252 4.340 0.012 0.000 0.231 623 R C 2.051 178.388 176.300 0.062 0.000 1.119 623 R CA 1.401 57.549 56.100 0.079 0.000 0.970 623 R CB -0.302 30.012 30.300 0.023 0.000 0.864 623 R HN 0.266 nan 8.270 nan 0.000 0.440 624 A N 0.620 123.428 122.820 -0.019 0.000 1.892 624 A HA -0.200 4.127 4.320 0.012 0.000 0.218 624 A C 1.936 179.453 177.584 -0.112 0.000 1.188 624 A CA 1.661 53.606 52.037 -0.153 0.000 0.631 624 A CB -0.847 17.928 19.000 -0.375 0.000 0.822 624 A HN 0.425 nan 8.150 nan 0.000 0.447 625 F N -0.229 119.807 119.950 0.144 0.000 2.259 625 F HA -0.038 4.496 4.527 0.013 0.000 0.298 625 F C 2.395 178.288 175.800 0.154 0.000 1.088 625 F CA 1.445 59.555 58.000 0.183 0.000 1.358 625 F CB -0.389 38.731 39.000 0.200 0.000 1.040 625 F HN 0.281 nan 8.300 nan 0.000 0.505 626 E N -0.073 120.299 120.200 0.287 0.000 2.028 626 E HA -0.147 4.210 4.350 0.012 0.000 0.191 626 E C 2.178 178.852 176.600 0.123 0.000 0.988 626 E CA 1.826 58.336 56.400 0.183 0.000 0.799 626 E CB -0.343 29.443 29.700 0.143 0.000 0.755 626 E HN 0.226 nan 8.360 nan 0.000 0.447 627 T N 0.791 115.399 114.554 0.090 0.000 2.653 627 T HA -0.194 4.163 4.350 0.012 0.000 0.268 627 T C 2.020 176.753 174.700 0.055 0.000 1.035 627 T CA 1.443 63.574 62.100 0.052 0.000 1.154 627 T CB -0.348 68.533 68.868 0.022 0.000 0.862 627 T HN -0.021 nan 8.240 nan 0.000 0.441 628 V N 1.382 121.345 119.914 0.081 0.000 2.427 628 V HA -0.119 4.008 4.120 0.012 0.000 0.248 628 V C 2.821 178.970 176.094 0.090 0.000 1.051 628 V CA 1.567 63.912 62.300 0.074 0.000 1.048 628 V CB -1.103 30.791 31.823 0.119 0.000 0.666 628 V HN 0.555 nan 8.190 nan 0.000 0.456 629 A N -0.273 122.624 122.820 0.128 0.000 1.969 629 A HA -0.086 4.241 4.320 0.012 0.000 0.218 629 A C 2.155 179.779 177.584 0.067 0.000 1.169 629 A CA 1.473 53.572 52.037 0.105 0.000 0.635 629 A CB -0.413 18.658 19.000 0.117 0.000 0.810 629 A HN 0.511 nan 8.150 nan 0.000 0.445 630 I N -0.230 120.376 120.570 0.061 0.000 2.233 630 I HA -0.181 3.996 4.170 0.012 0.000 0.243 630 I C 1.709 177.843 176.117 0.028 0.000 1.093 630 I CA 1.230 62.554 61.300 0.041 0.000 1.380 630 I CB -0.463 37.560 38.000 0.039 0.000 1.067 630 I HN 0.204 nan 8.210 nan 0.000 0.413 631 D N 0.986 121.401 120.400 0.025 0.000 2.149 631 D HA -0.158 4.489 4.640 0.012 0.000 0.198 631 D C 2.329 178.634 176.300 0.009 0.000 0.990 631 D CA 1.239 55.246 54.000 0.011 0.000 0.839 631 D CB -0.196 40.605 40.800 0.002 0.000 0.948 631 D HN 0.329 nan 8.370 nan 0.000 0.460 632 R N -0.118 120.392 120.500 0.016 0.000 2.093 632 R HA 0.095 4.442 4.340 0.012 0.000 0.224 632 R C 2.505 178.813 176.300 0.014 0.000 1.101 632 R CA 0.362 56.470 56.100 0.013 0.000 0.979 632 R CB -0.183 30.131 30.300 0.024 0.000 0.877 632 R HN 0.190 nan 8.270 nan 0.000 0.441 633 L N 0.674 121.909 121.223 0.020 0.000 2.201 633 L HA -0.129 4.218 4.340 0.012 0.000 0.212 633 L C 1.117 177.994 176.870 0.012 0.000 1.105 633 L CA 0.899 55.750 54.840 0.018 0.000 0.775 633 L CB -0.181 41.892 42.059 0.023 0.000 0.913 633 L HN 0.073 nan 8.230 nan 0.000 0.440 634 D N -0.260 120.146 120.400 0.011 0.000 2.349 634 D HA -0.032 4.616 4.640 0.012 0.000 0.224 634 D C 2.031 178.332 176.300 0.002 0.000 1.029 634 D CA 0.557 54.562 54.000 0.007 0.000 0.879 634 D CB 0.186 40.990 40.800 0.007 0.000 0.906 634 D HN 0.281 nan 8.370 nan 0.000 0.528 635 R N 0.177 120.678 120.500 0.001 0.000 2.237 635 R HA 0.081 4.428 4.340 0.012 0.000 0.195 635 R C 0.260 176.557 176.300 -0.005 0.000 0.956 635 R CA -0.123 55.974 56.100 -0.004 0.000 1.029 635 R CB 0.476 30.771 30.300 -0.007 0.000 0.972 635 R HN 0.062 nan 8.270 nan 0.000 0.493 636 D N 0.000 120.399 120.400 -0.002 0.000 6.856 636 D HA 0.000 4.647 4.640 0.012 0.000 0.175 636 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 636 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 636 D HN 0.000 nan 8.370 nan 0.000 0.683