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_A 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 0.000 176.309 176.300 0.015 0.000 2.045 443 D CA 0.000 54.011 54.000 0.019 0.000 0.868 443 D CB 0.000 40.804 40.800 0.007 0.000 0.688 444 S N 0.292 116.007 115.700 0.024 0.000 2.470 444 S HA -0.104 4.366 4.470 0.000 0.000 0.225 444 S C 1.802 176.403 174.600 0.001 0.000 1.006 444 S CA 0.948 59.159 58.200 0.018 0.000 0.934 444 S CB -0.202 63.015 63.200 0.029 0.000 0.778 444 S HN 0.479 nan 8.310 nan 0.000 0.517 445 S N 2.255 117.951 115.700 -0.006 0.000 2.387 445 S HA -0.024 4.446 4.470 0.000 0.000 0.226 445 S C 1.977 176.499 174.600 -0.130 0.000 1.026 445 S CA 0.840 58.968 58.200 -0.120 0.000 0.972 445 S CB -0.559 62.532 63.200 -0.183 0.000 0.814 445 S HN 0.499 nan 8.310 nan 0.000 0.477 446 R N 2.058 122.519 120.500 -0.065 0.000 2.081 446 R HA 0.131 4.471 4.340 0.000 0.000 0.235 446 R C 2.420 178.737 176.300 0.028 0.000 1.131 446 R CA 1.760 57.838 56.100 -0.037 0.000 0.960 446 R CB -0.971 29.308 30.300 -0.035 0.000 0.856 446 R HN 0.550 nan 8.270 nan 0.000 0.436 447 R N -0.133 120.374 120.500 0.012 0.000 2.092 447 R HA -0.104 4.237 4.340 0.000 0.000 0.231 447 R C 2.305 178.616 176.300 0.018 0.000 1.119 447 R CA 1.792 57.905 56.100 0.021 0.000 0.970 447 R CB -0.200 30.106 30.300 0.009 0.000 0.864 447 R HN 0.428 nan 8.270 nan 0.000 0.440 448 Q N -0.834 118.961 119.800 -0.008 0.000 2.084 448 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 448 Q C 1.734 177.714 176.000 -0.032 0.000 0.978 448 Q CA 1.889 57.670 55.803 -0.037 0.000 0.844 448 Q CB -0.164 28.528 28.738 -0.076 0.000 0.898 448 Q HN 0.447 nan 8.270 nan 0.000 0.426 449 Y N 1.004 121.229 120.300 -0.125 0.000 2.070 449 Y HA -0.279 4.271 4.550 -0.000 0.000 0.279 449 Y C 2.216 178.097 175.900 -0.032 0.000 1.134 449 Y CA 2.165 60.206 58.100 -0.098 0.000 1.113 449 Y CB -0.163 38.240 38.460 -0.095 0.000 0.981 449 Y HN 0.133 nan 8.280 nan 0.000 0.487 450 Q N 0.032 119.982 119.800 0.250 0.000 2.135 450 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 450 Q C 2.103 178.117 176.000 0.023 0.000 0.981 450 Q CA 2.029 57.934 55.803 0.170 0.000 0.856 450 Q CB -0.257 28.578 28.738 0.163 0.000 0.902 450 Q HN 0.658 nan 8.270 nan 0.000 0.425 451 E N 0.560 120.753 120.200 -0.011 0.000 2.072 451 E HA -0.178 4.172 4.350 0.000 0.000 0.191 451 E C 1.917 178.455 176.600 -0.102 0.000 0.985 451 E CA 0.845 57.218 56.400 -0.046 0.000 0.801 451 E CB 0.102 29.780 29.700 -0.037 0.000 0.750 451 E HN 0.023 nan 8.360 nan 0.000 0.452 452 K N 0.196 120.507 120.400 -0.149 0.000 2.062 452 K HA -0.152 4.168 4.320 0.000 0.000 0.205 452 K C 1.848 178.268 176.600 -0.300 0.000 1.051 452 K CA 0.937 57.102 56.287 -0.203 0.000 0.941 452 K CB -0.399 31.971 32.500 -0.218 0.000 0.719 452 K HN 0.109 nan 8.250 nan 0.000 0.440 453 Y N 1.048 121.043 120.300 -0.508 0.000 2.274 453 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 453 Y C 1.683 177.391 175.900 -0.319 0.000 1.145 453 Y CA 1.615 59.363 58.100 -0.587 0.000 1.203 453 Y CB 0.091 38.170 38.460 -0.636 0.000 0.984 453 Y HN -0.019 nan 8.280 nan 0.000 0.533 454 K N -0.263 119.971 120.400 -0.277 0.000 2.148 454 K HA -0.178 4.142 4.320 0.000 0.000 0.204 454 K C 2.046 178.492 176.600 -0.257 0.000 1.050 454 K CA 1.462 57.604 56.287 -0.240 0.000 0.942 454 K CB -0.014 32.429 32.500 -0.096 0.000 0.724 454 K HN 0.494 nan 8.250 nan 0.000 0.446 455 Q N -0.229 119.429 119.800 -0.236 0.000 2.123 455 Q HA -0.097 4.243 4.340 0.000 0.000 0.199 455 Q C 1.974 177.866 176.000 -0.180 0.000 0.966 455 Q CA 1.071 56.774 55.803 -0.167 0.000 0.845 455 Q CB 0.203 28.862 28.738 -0.133 0.000 0.907 455 Q HN 0.119 nan 8.270 nan 0.000 0.439 456 V N 1.466 121.173 119.914 -0.344 0.000 2.427 456 V HA -0.225 3.895 4.120 0.000 0.000 0.248 456 V C 1.828 177.737 176.094 -0.308 0.000 1.051 456 V CA 1.764 63.856 62.300 -0.348 0.000 1.048 456 V CB -0.460 30.989 31.823 -0.623 0.000 0.666 456 V HN 0.350 nan 8.190 nan 0.000 0.456 457 E N -0.111 119.790 120.200 -0.499 0.000 2.150 457 E HA -0.232 4.118 4.350 0.000 0.000 0.193 457 E C 2.254 178.779 176.600 -0.126 0.000 0.985 457 E CA 1.101 57.298 56.400 -0.337 0.000 0.814 457 E CB -0.115 29.371 29.700 -0.356 0.000 0.752 457 E HN 0.687 nan 8.360 nan 0.000 0.466 458 Q N -0.332 119.410 119.800 -0.097 0.000 2.187 458 Q HA -0.123 4.217 4.340 0.000 0.000 0.199 458 Q C 1.830 177.857 176.000 0.045 0.000 0.957 458 Q CA 0.799 56.586 55.803 -0.027 0.000 0.857 458 Q CB -0.114 28.595 28.738 -0.048 0.000 0.929 458 Q HN 0.341 nan 8.270 nan 0.000 0.453 459 Y N 1.287 121.563 120.300 -0.041 0.000 2.145 459 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 459 Y C 2.027 178.039 175.900 0.187 0.000 1.145 459 Y CA 1.690 59.834 58.100 0.074 0.000 1.148 459 Y CB -0.063 38.434 38.460 0.062 0.000 0.981 459 Y HN -0.006 nan 8.280 nan 0.000 0.507 460 M N -1.016 118.713 119.600 0.215 0.000 2.117 460 M HA -0.232 4.248 4.480 0.000 0.000 0.262 460 M C 2.473 178.798 176.300 0.041 0.000 1.065 460 M CA 1.802 57.174 55.300 0.119 0.000 1.114 460 M CB -0.566 32.072 32.600 0.063 0.000 1.361 460 M HN 0.202 nan 8.290 nan 0.000 0.408 461 S N 0.259 115.973 115.700 0.023 0.000 2.356 461 S HA -0.129 4.341 4.470 0.000 0.000 0.223 461 S C 1.644 176.229 174.600 -0.025 0.000 1.032 461 S CA 1.162 59.364 58.200 0.003 0.000 1.005 461 S CB -0.353 62.849 63.200 0.004 0.000 0.867 461 S HN 0.439 nan 8.310 nan 0.000 0.449 462 F N 2.101 121.929 119.950 -0.204 0.000 2.161 462 F HA -0.151 4.377 4.527 0.000 0.000 0.300 462 F C 1.963 177.526 175.800 -0.394 0.000 1.089 462 F CA 1.720 59.525 58.000 -0.325 0.000 1.282 462 F CB -0.217 38.505 39.000 -0.463 0.000 1.010 462 F HN 0.349 nan 8.300 nan 0.000 0.485 463 H N 0.915 119.869 119.070 -0.194 0.000 2.538 463 H HA 0.163 4.719 4.556 0.000 0.000 0.286 463 H C 0.247 175.488 175.328 -0.145 0.000 1.035 463 H CA 0.121 56.024 56.048 -0.242 0.000 1.169 463 H CB -0.389 29.217 29.762 -0.260 0.000 1.417 463 H HN 0.226 nan 8.280 nan 0.000 0.567 464 K N 1.059 121.425 120.400 -0.056 0.000 3.356 464 K HA -0.191 4.129 4.320 0.000 0.000 0.270 464 K C -0.277 176.352 176.600 0.049 0.000 0.901 464 K CA 0.146 56.422 56.287 -0.020 0.000 0.688 464 K CB -1.473 30.992 32.500 -0.057 0.000 1.460 464 K HN 0.330 nan 8.250 nan 0.000 0.458 465 L N 0.596 121.876 121.223 0.095 0.000 2.417 465 L HA 0.197 4.537 4.340 0.000 0.000 0.268 465 L C -1.610 175.355 176.870 0.159 0.000 1.158 465 L CA -2.034 52.913 54.840 0.178 0.000 0.819 465 L CB 0.180 42.374 42.059 0.226 0.000 1.112 465 L HN -0.024 nan 8.230 nan 0.000 0.458 466 P HA -0.012 nan 4.420 nan 0.000 0.269 466 P C -0.010 177.388 177.300 0.165 0.000 1.217 466 P CA -0.050 63.142 63.100 0.152 0.000 0.783 466 P CB 0.724 32.511 31.700 0.145 0.000 0.898 467 A N 1.734 124.624 122.820 0.118 0.000 2.019 467 A HA -0.198 4.122 4.320 0.000 0.000 0.219 467 A C 1.657 179.326 177.584 0.142 0.000 1.164 467 A CA 1.877 53.980 52.037 0.109 0.000 0.644 467 A CB -1.149 17.897 19.000 0.077 0.000 0.805 467 A HN 0.484 nan 8.150 nan 0.000 0.449 468 D N -1.229 119.266 120.400 0.158 0.000 2.097 468 D HA -0.096 4.545 4.640 0.000 0.000 0.197 468 D C 1.561 178.028 176.300 0.277 0.000 0.984 468 D CA 1.043 55.150 54.000 0.178 0.000 0.826 468 D CB -0.324 40.560 40.800 0.140 0.000 0.973 468 D HN 0.366 nan 8.370 nan 0.000 0.460 469 F N 1.879 121.887 119.950 0.096 0.000 2.113 469 F HA -0.041 4.486 4.527 0.000 0.000 0.297 469 F C 2.079 177.972 175.800 0.154 0.000 1.103 469 F CA 1.239 59.306 58.000 0.113 0.000 1.248 469 F CB -0.361 38.696 39.000 0.095 0.000 0.999 469 F HN -0.155 nan 8.300 nan 0.000 0.475 470 R N -0.171 120.418 120.500 0.148 0.000 2.117 470 R HA -0.242 4.098 4.340 0.000 0.000 0.243 470 R C 2.261 178.669 176.300 0.180 0.000 1.143 470 R CA 1.776 57.915 56.100 0.064 0.000 0.968 470 R CB -0.705 29.642 30.300 0.078 0.000 0.863 470 R HN 0.457 nan 8.270 nan 0.000 0.444 471 Q N 1.055 120.981 119.800 0.210 0.000 2.167 471 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 471 Q C 2.026 178.223 176.000 0.327 0.000 0.970 471 Q CA 1.363 57.320 55.803 0.256 0.000 0.855 471 Q CB 0.146 29.001 28.738 0.196 0.000 0.911 471 Q HN 0.197 nan 8.270 nan 0.000 0.438 472 K N 0.113 120.698 120.400 0.307 0.000 2.001 472 K HA -0.132 4.188 4.320 0.000 0.000 0.208 472 K C 2.014 178.822 176.600 0.346 0.000 1.048 472 K CA 1.090 57.576 56.287 0.331 0.000 0.932 472 K CB -0.030 32.699 32.500 0.382 0.000 0.715 472 K HN 0.181 nan 8.250 nan 0.000 0.437 473 I N 1.832 122.561 120.570 0.265 0.000 2.151 473 I HA -0.339 3.831 4.170 0.000 0.000 0.243 473 I C 2.557 178.999 176.117 0.543 0.000 1.080 473 I CA 1.707 63.194 61.300 0.313 0.000 1.339 473 I CB -1.639 36.432 38.000 0.119 0.000 1.039 473 I HN 0.480 nan 8.210 nan 0.000 0.409 474 H N 1.248 120.551 119.070 0.388 0.000 2.265 474 H HA -0.232 4.324 4.556 -0.000 0.000 0.295 474 H C 1.683 177.167 175.328 0.259 0.000 1.084 474 H CA 2.350 58.581 56.048 0.305 0.000 1.261 474 H CB 0.096 29.981 29.762 0.205 0.000 1.360 474 H HN 0.284 nan 8.280 nan 0.000 0.487 475 D N -0.211 120.256 120.400 0.111 0.000 2.178 475 D HA -0.154 4.486 4.640 0.000 0.000 0.201 475 D C 2.032 178.504 176.300 0.286 0.000 0.980 475 D CA 0.957 55.028 54.000 0.118 0.000 0.842 475 D CB -0.731 40.267 40.800 0.331 0.000 0.948 475 D HN 0.482 nan 8.370 nan 0.000 0.472 476 Y N 0.665 121.116 120.300 0.251 0.000 2.070 476 Y HA -0.331 4.219 4.550 -0.000 0.000 0.280 476 Y C 2.122 178.098 175.900 0.128 0.000 1.148 476 Y CA 1.604 59.819 58.100 0.191 0.000 1.125 476 Y CB -0.911 37.605 38.460 0.094 0.000 0.975 476 Y HN -0.054 nan 8.280 nan 0.000 0.492 477 Y N 0.803 121.093 120.300 -0.017 0.000 2.193 477 Y HA -0.295 4.255 4.550 -0.000 0.000 0.285 477 Y C 2.748 178.681 175.900 0.054 0.000 1.166 477 Y CA 2.180 60.309 58.100 0.048 0.000 1.181 477 Y CB -0.473 38.098 38.460 0.185 0.000 0.976 477 Y HN 0.387 nan 8.280 nan 0.000 0.520 478 E N -1.197 119.028 120.200 0.043 0.000 2.072 478 E HA -0.205 4.145 4.350 0.000 0.000 0.190 478 E C 1.928 178.395 176.600 -0.222 0.000 0.982 478 E CA 1.179 57.501 56.400 -0.131 0.000 0.803 478 E CB -0.108 29.383 29.700 -0.347 0.000 0.755 478 E HN 0.540 nan 8.360 nan 0.000 0.453 479 H N -0.677 118.318 119.070 -0.124 0.000 2.436 479 H HA 0.002 4.558 4.556 0.000 0.000 0.294 479 H C 2.226 177.466 175.328 -0.147 0.000 1.048 479 H CA 1.304 57.292 56.048 -0.101 0.000 1.353 479 H CB 0.230 30.010 29.762 0.030 0.000 1.414 479 H HN 0.029 nan 8.280 nan 0.000 0.536 480 R N 0.623 120.960 120.500 -0.272 0.000 2.057 480 R HA -0.104 4.236 4.340 0.000 0.000 0.229 480 R C 1.512 177.509 176.300 -0.504 0.000 1.136 480 R CA 1.564 57.337 56.100 -0.545 0.000 0.952 480 R CB -0.625 28.906 30.300 -1.283 0.000 0.848 480 R HN 0.189 nan 8.270 nan 0.000 0.430 481 Y N 0.168 120.446 120.300 -0.036 0.000 2.479 481 Y HA 0.288 4.838 4.550 0.000 0.000 0.283 481 Y C 0.228 176.117 175.900 -0.020 0.000 1.109 481 Y CA 0.354 58.489 58.100 0.058 0.000 1.239 481 Y CB 0.117 38.718 38.460 0.234 0.000 1.108 481 Y HN 0.114 nan 8.280 nan 0.000 0.548 482 Q N -0.102 119.703 119.800 0.009 0.000 2.470 482 Q HA -0.205 4.135 4.340 0.000 0.000 0.294 482 Q C 1.054 176.850 176.000 -0.341 0.000 1.356 482 Q CA 0.470 56.175 55.803 -0.164 0.000 0.805 482 Q CB -2.015 26.662 28.738 -0.101 0.000 1.157 482 Q HN 0.762 nan 8.270 nan 0.000 0.431 483 G N 0.117 108.417 108.800 -0.833 0.000 2.225 483 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 483 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 483 G C -0.135 174.401 174.900 -0.606 0.000 1.024 483 G CA 1.004 45.301 45.100 -1.340 0.000 0.784 483 G HN 0.309 nan 8.290 nan 0.000 0.507 484 K N -0.708 119.532 120.400 -0.267 0.000 2.588 484 K HA 0.499 4.819 4.320 0.000 0.000 0.250 484 K C -0.364 176.008 176.600 -0.380 0.000 0.972 484 K CA -0.530 55.599 56.287 -0.263 0.000 0.821 484 K CB 1.420 33.779 32.500 -0.236 0.000 1.249 484 K HN 0.186 nan 8.250 nan 0.000 0.442 485 M N 3.607 122.911 119.600 -0.493 0.000 2.383 485 M HA 0.565 5.046 4.480 0.000 0.000 0.325 485 M C -1.214 174.686 176.300 -0.666 0.000 1.092 485 M CA -0.714 54.294 55.300 -0.487 0.000 0.961 485 M CB 1.165 33.608 32.600 -0.262 0.000 1.672 485 M HN 0.421 nan 8.290 nan 0.000 0.438 486 F N -0.492 119.486 119.950 0.047 0.000 2.588 486 F HA 0.318 4.845 4.527 0.000 0.000 0.310 486 F C -0.001 175.820 175.800 0.036 0.000 1.082 486 F CA -1.242 56.780 58.000 0.037 0.000 0.929 486 F CB 0.983 40.008 39.000 0.041 0.000 1.254 486 F HN 0.403 nan 8.300 nan 0.000 0.455 487 D N 1.911 122.435 120.400 0.207 0.000 2.508 487 D HA 0.036 4.676 4.640 0.000 0.000 0.224 487 D C 1.020 177.400 176.300 0.134 0.000 1.171 487 D CA 0.383 54.461 54.000 0.131 0.000 1.006 487 D CB 0.372 41.222 40.800 0.084 0.000 1.073 487 D HN 0.755 nan 8.370 nan 0.000 0.513 488 E N 1.921 122.214 120.200 0.156 0.000 2.118 488 E HA -0.200 4.150 4.350 0.000 0.000 0.195 488 E C 0.850 177.493 176.600 0.071 0.000 0.992 488 E CA 1.024 57.489 56.400 0.109 0.000 0.804 488 E CB 0.367 30.145 29.700 0.129 0.000 0.741 488 E HN 0.444 nan 8.360 nan 0.000 0.458 489 D N -0.488 119.957 120.400 0.076 0.000 2.117 489 D HA -0.139 4.501 4.640 0.000 0.000 0.197 489 D C 1.978 178.304 176.300 0.043 0.000 0.987 489 D CA 1.130 55.164 54.000 0.056 0.000 0.829 489 D CB -0.269 40.566 40.800 0.057 0.000 0.961 489 D HN 0.090 nan 8.370 nan 0.000 0.460 490 S N -0.050 115.678 115.700 0.046 0.000 2.368 490 S HA -0.094 4.376 4.470 0.000 0.000 0.224 490 S C 2.054 176.671 174.600 0.028 0.000 1.029 490 S CA 0.408 58.630 58.200 0.036 0.000 0.988 490 S CB -0.052 63.173 63.200 0.041 0.000 0.838 490 S HN 0.053 nan 8.310 nan 0.000 0.462 491 I N 2.057 122.646 120.570 0.031 0.000 2.076 491 I HA -0.155 4.016 4.170 0.000 0.000 0.237 491 I C 2.371 178.488 176.117 -0.001 0.000 1.059 491 I CA 1.436 62.743 61.300 0.010 0.000 1.317 491 I CB -1.585 36.411 38.000 -0.006 0.000 1.037 491 I HN 0.367 nan 8.210 nan 0.000 0.398 492 L N 0.422 121.646 121.223 0.002 0.000 2.127 492 L HA -0.132 4.208 4.340 0.000 0.000 0.211 492 L C 2.564 179.435 176.870 0.001 0.000 1.089 492 L CA 1.332 56.170 54.840 -0.003 0.000 0.757 492 L CB -1.160 40.901 42.059 0.003 0.000 0.899 492 L HN 0.325 nan 8.230 nan 0.000 0.434 493 G N -0.298 108.508 108.800 0.009 0.000 2.471 493 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 493 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 493 G C 1.400 176.302 174.900 0.005 0.000 1.125 493 G CA 0.282 45.388 45.100 0.009 0.000 0.775 493 G HN 0.459 nan 8.290 nan 0.000 0.548 494 E N -0.291 119.910 120.200 0.003 0.000 2.285 494 E HA 0.121 4.471 4.350 0.000 0.000 0.194 494 E C 1.135 177.732 176.600 -0.006 0.000 0.997 494 E CA -0.182 56.218 56.400 -0.001 0.000 0.845 494 E CB 0.090 29.790 29.700 -0.000 0.000 0.782 494 E HN 0.385 nan 8.360 nan 0.000 0.491 495 L N 1.369 122.586 121.223 -0.009 0.000 2.682 495 L HA 0.159 4.499 4.340 0.000 0.000 0.209 495 L C 0.546 177.409 176.870 -0.011 0.000 1.195 495 L CA -0.872 53.960 54.840 -0.014 0.000 0.869 495 L CB -0.078 41.969 42.059 -0.020 0.000 1.599 495 L HN 0.086 nan 8.230 nan 0.000 0.518 496 N N -1.270 117.422 118.700 -0.013 0.000 2.653 496 N HA 0.269 5.009 4.740 0.000 0.000 0.294 496 N C 0.463 175.966 175.510 -0.012 0.000 1.305 496 N CA -0.261 52.782 53.050 -0.011 0.000 0.827 496 N CB 0.387 38.867 38.487 -0.011 0.000 1.415 496 N HN 0.506 nan 8.380 nan 0.000 0.546 497 G N -0.324 108.471 108.800 -0.009 0.000 2.480 497 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 497 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 497 G C -0.998 173.893 174.900 -0.014 0.000 1.200 497 G CA 1.011 46.105 45.100 -0.010 0.000 0.782 497 G HN 0.543 nan 8.290 nan 0.000 0.554 498 P HA -0.096 nan 4.420 nan 0.000 0.213 498 P C 2.166 179.452 177.300 -0.024 0.000 1.170 498 P CA 0.883 63.972 63.100 -0.017 0.000 0.902 498 P CB -0.190 31.501 31.700 -0.016 0.000 0.789 499 L N -1.301 119.907 121.223 -0.026 0.000 2.012 499 L HA -0.218 4.123 4.340 0.000 0.000 0.210 499 L C 2.753 179.604 176.870 -0.032 0.000 1.073 499 L CA 1.685 56.505 54.840 -0.034 0.000 0.748 499 L CB -0.657 41.382 42.059 -0.035 0.000 0.891 499 L HN -0.091 nan 8.230 nan 0.000 0.431 500 R N 0.045 120.530 120.500 -0.026 0.000 2.083 500 R HA -0.196 4.144 4.340 0.000 0.000 0.237 500 R C 2.236 178.519 176.300 -0.029 0.000 1.137 500 R CA 1.800 57.886 56.100 -0.025 0.000 0.951 500 R CB -0.154 30.135 30.300 -0.019 0.000 0.851 500 R HN 0.435 nan 8.270 nan 0.000 0.434 501 E N -0.209 119.973 120.200 -0.031 0.000 2.110 501 E HA -0.208 4.142 4.350 0.000 0.000 0.193 501 E C 1.872 178.451 176.600 -0.035 0.000 0.988 501 E CA 1.031 57.407 56.400 -0.040 0.000 0.804 501 E CB 0.028 29.707 29.700 -0.035 0.000 0.745 501 E HN 0.369 nan 8.360 nan 0.000 0.458 502 E N 0.513 120.697 120.200 -0.026 0.000 2.077 502 E HA -0.171 4.179 4.350 0.000 0.000 0.193 502 E C 2.001 178.608 176.600 0.011 0.000 0.989 502 E CA 0.752 57.143 56.400 -0.015 0.000 0.800 502 E CB 0.068 29.747 29.700 -0.035 0.000 0.746 502 E HN 0.230 nan 8.360 nan 0.000 0.452 503 I N -0.064 120.503 120.570 -0.004 0.000 2.163 503 I HA -0.228 3.943 4.170 0.000 0.000 0.240 503 I C 2.487 178.627 176.117 0.039 0.000 1.081 503 I CA 0.610 61.923 61.300 0.022 0.000 1.353 503 I CB -0.238 37.754 38.000 -0.013 0.000 1.054 503 I HN 0.085 nan 8.210 nan 0.000 0.407 504 V N 1.333 121.238 119.914 -0.015 0.000 2.407 504 V HA -0.263 3.857 4.120 0.000 0.000 0.248 504 V C 2.183 178.220 176.094 -0.094 0.000 1.055 504 V CA 2.063 64.328 62.300 -0.059 0.000 1.049 504 V CB -0.606 31.164 31.823 -0.089 0.000 0.662 504 V HN 0.441 nan 8.190 nan 0.000 0.455 505 N N -0.657 118.004 118.700 -0.064 0.000 2.188 505 N HA -0.138 4.602 4.740 0.000 0.000 0.184 505 N C 1.700 177.193 175.510 -0.028 0.000 1.018 505 N CA 1.793 54.795 53.050 -0.080 0.000 0.858 505 N CB -0.310 38.151 38.487 -0.042 0.000 0.989 505 N HN 0.604 nan 8.380 nan 0.000 0.426 506 F N 2.359 122.250 119.950 -0.097 0.000 2.163 506 F HA 0.011 4.538 4.527 0.000 0.000 0.297 506 F C 1.987 177.741 175.800 -0.077 0.000 1.094 506 F CA 1.021 58.974 58.000 -0.077 0.000 1.290 506 F CB -0.272 38.688 39.000 -0.066 0.000 1.017 506 F HN -0.034 nan 8.300 nan 0.000 0.483 507 N N -0.361 118.309 118.700 -0.050 0.000 2.188 507 N HA -0.159 4.581 4.740 0.000 0.000 0.184 507 N C 1.676 177.085 175.510 -0.168 0.000 1.018 507 N CA 1.621 54.597 53.050 -0.123 0.000 0.858 507 N CB -0.909 37.556 38.487 -0.036 0.000 0.989 507 N HN 0.292 nan 8.380 nan 0.000 0.426 508 C N 0.431 119.612 119.300 -0.197 0.000 2.697 508 C HA 0.234 4.694 4.460 0.000 0.000 0.267 508 C C 2.380 177.228 174.990 -0.236 0.000 1.278 508 C CA -0.841 58.021 59.018 -0.261 0.000 1.708 508 C CB -1.099 26.373 27.740 -0.448 0.000 1.860 508 C HN 0.408 nan 8.230 nan 0.000 0.589 509 R N 2.270 122.625 120.500 -0.241 0.000 2.140 509 R HA -0.271 4.069 4.340 0.000 0.000 0.250 509 R C 2.099 178.315 176.300 -0.138 0.000 1.150 509 R CA 2.102 58.077 56.100 -0.208 0.000 0.966 509 R CB -0.252 29.860 30.300 -0.313 0.000 0.869 509 R HN 0.544 nan 8.270 nan 0.000 0.445 510 K N -0.048 120.278 120.400 -0.124 0.000 1.991 510 K HA -0.189 4.131 4.320 0.000 0.000 0.212 510 K C 2.070 178.680 176.600 0.017 0.000 1.049 510 K CA 1.722 57.984 56.287 -0.041 0.000 0.932 510 K CB -0.328 32.165 32.500 -0.012 0.000 0.717 510 K HN 0.186 nan 8.250 nan 0.000 0.441 511 L N 0.774 122.011 121.223 0.024 0.000 2.042 511 L HA -0.176 4.165 4.340 0.000 0.000 0.210 511 L C 1.988 178.903 176.870 0.074 0.000 1.076 511 L CA 1.418 56.304 54.840 0.077 0.000 0.749 511 L CB -0.383 41.680 42.059 0.007 0.000 0.893 511 L HN 0.076 nan 8.230 nan 0.000 0.432 512 V N 0.045 119.930 119.914 -0.048 0.000 2.220 512 V HA -0.360 3.760 4.120 0.000 0.000 0.246 512 V C 2.719 178.883 176.094 0.117 0.000 1.049 512 V CA 2.033 64.336 62.300 0.005 0.000 1.003 512 V CB -1.307 30.452 31.823 -0.107 0.000 0.634 512 V HN 0.619 nan 8.190 nan 0.000 0.444 513 A N -0.758 122.097 122.820 0.057 0.000 2.070 513 A HA -0.210 4.110 4.320 0.000 0.000 0.220 513 A C 2.525 180.162 177.584 0.088 0.000 1.159 513 A CA 1.984 54.060 52.037 0.065 0.000 0.656 513 A CB -0.677 18.342 19.000 0.033 0.000 0.800 513 A HN 0.566 nan 8.150 nan 0.000 0.453 514 S N -0.261 115.504 115.700 0.109 0.000 2.368 514 S HA -0.077 4.394 4.470 0.000 0.000 0.225 514 S C 0.997 175.681 174.600 0.140 0.000 1.030 514 S CA 1.302 59.578 58.200 0.126 0.000 0.999 514 S CB -0.502 62.790 63.200 0.154 0.000 0.844 514 S HN 0.633 nan 8.310 nan 0.000 0.459 515 M N -0.689 119.023 119.600 0.186 0.000 2.383 515 M HA 0.551 5.031 4.480 0.000 0.000 0.325 515 M C -2.436 173.923 176.300 0.099 0.000 1.092 515 M CA -2.191 53.200 55.300 0.151 0.000 0.961 515 M CB 1.460 34.190 32.600 0.216 0.000 1.672 515 M HN -0.271 nan 8.290 nan 0.000 0.438 516 P HA -0.213 nan 4.420 nan 0.000 0.218 516 P C 1.653 178.941 177.300 -0.019 0.000 1.154 516 P CA 1.331 64.438 63.100 0.013 0.000 0.872 516 P CB 0.049 31.743 31.700 -0.010 0.000 0.790 517 L N -2.133 119.031 121.223 -0.099 0.000 2.010 517 L HA -0.256 4.084 4.340 0.000 0.000 0.219 517 L C 2.062 178.832 176.870 -0.167 0.000 1.077 517 L CA 2.047 56.744 54.840 -0.239 0.000 0.773 517 L CB -0.525 41.251 42.059 -0.472 0.000 0.892 517 L HN -0.101 nan 8.230 nan 0.000 0.436 518 F N -0.856 119.160 119.950 0.110 0.000 2.387 518 F HA 0.142 4.669 4.527 0.000 0.000 0.294 518 F C 2.439 178.266 175.800 0.044 0.000 1.093 518 F CA 0.557 58.600 58.000 0.071 0.000 1.420 518 F CB -1.124 37.858 39.000 -0.031 0.000 1.086 518 F HN 0.092 nan 8.300 nan 0.000 0.531 519 A N 0.572 123.510 122.820 0.196 0.000 1.902 519 A HA -0.171 4.149 4.320 0.000 0.000 0.217 519 A C 1.834 179.467 177.584 0.081 0.000 1.181 519 A CA 2.032 54.139 52.037 0.117 0.000 0.623 519 A CB -0.581 18.471 19.000 0.086 0.000 0.818 519 A HN 0.364 nan 8.150 nan 0.000 0.443 520 N N -0.704 118.035 118.700 0.065 0.000 2.220 520 N HA 0.283 5.023 4.740 0.000 0.000 0.195 520 N C 0.577 176.113 175.510 0.042 0.000 1.123 520 N CA 0.674 53.748 53.050 0.041 0.000 0.874 520 N CB 0.015 38.512 38.487 0.016 0.000 0.995 520 N HN 0.461 nan 8.380 nan 0.000 0.498 521 A N 0.841 123.708 122.820 0.078 0.000 2.310 521 A HA 0.139 4.459 4.320 0.000 0.000 0.260 521 A C 0.129 177.776 177.584 0.105 0.000 1.112 521 A CA -0.266 51.822 52.037 0.085 0.000 0.804 521 A CB 0.098 19.230 19.000 0.220 0.000 1.081 521 A HN 0.107 nan 8.150 nan 0.000 0.499 522 D N -0.192 120.258 120.400 0.083 0.000 2.417 522 D HA 0.219 4.859 4.640 0.000 0.000 0.250 522 D C -1.725 174.631 176.300 0.093 0.000 1.166 522 D CA -1.527 52.521 54.000 0.080 0.000 0.881 522 D CB 0.860 41.707 40.800 0.078 0.000 1.164 522 D HN 0.048 nan 8.370 nan 0.000 0.467 523 P HA -0.149 nan 4.420 nan 0.000 0.216 523 P C 0.799 178.092 177.300 -0.013 0.000 1.150 523 P CA 1.013 64.127 63.100 0.025 0.000 0.843 523 P CB 0.201 31.916 31.700 0.024 0.000 0.787 524 N N -1.672 117.037 118.700 0.015 0.000 2.381 524 N HA -0.122 4.618 4.740 0.000 0.000 0.182 524 N C 1.460 176.884 175.510 -0.143 0.000 1.025 524 N CA 0.749 53.812 53.050 0.022 0.000 0.888 524 N CB -0.698 37.893 38.487 0.174 0.000 0.965 524 N HN 0.209 nan 8.380 nan 0.000 0.438 525 F N 1.748 121.388 119.950 -0.516 0.000 2.149 525 F HA -0.022 4.505 4.527 0.000 0.000 0.294 525 F C 2.030 177.641 175.800 -0.315 0.000 1.095 525 F CA 0.641 58.122 58.000 -0.865 0.000 1.276 525 F CB -0.497 38.001 39.000 -0.837 0.000 1.023 525 F HN -0.259 nan 8.300 nan 0.000 0.480 526 V N 0.424 120.131 119.914 -0.344 0.000 2.255 526 V HA -0.343 3.778 4.120 0.000 0.000 0.247 526 V C 2.389 178.224 176.094 -0.432 0.000 1.051 526 V CA 2.506 64.587 62.300 -0.364 0.000 1.018 526 V CB -1.446 30.308 31.823 -0.114 0.000 0.641 526 V HN 0.451 nan 8.190 nan 0.000 0.445 527 T N 0.435 114.823 114.554 -0.276 0.000 2.622 527 T HA -0.209 4.141 4.350 0.000 0.000 0.266 527 T C 2.104 176.669 174.700 -0.225 0.000 1.047 527 T CA 1.906 63.875 62.100 -0.217 0.000 1.159 527 T CB -0.604 68.195 68.868 -0.115 0.000 0.863 527 T HN 0.587 nan 8.240 nan 0.000 0.422 528 A N 1.041 123.745 122.820 -0.193 0.000 1.927 528 A HA -0.206 4.115 4.320 0.000 0.000 0.220 528 A C 2.279 179.744 177.584 -0.198 0.000 1.185 528 A CA 2.324 54.286 52.037 -0.125 0.000 0.639 528 A CB -0.750 18.253 19.000 0.006 0.000 0.820 528 A HN 0.477 nan 8.150 nan 0.000 0.451 529 M N -0.448 118.926 119.600 -0.376 0.000 2.099 529 M HA -0.012 4.468 4.480 0.000 0.000 0.262 529 M C 1.914 178.009 176.300 -0.341 0.000 1.067 529 M CA 1.563 56.640 55.300 -0.372 0.000 1.124 529 M CB -0.425 31.832 32.600 -0.572 0.000 1.353 529 M HN 0.386 nan 8.290 nan 0.000 0.410 530 L N -1.160 119.796 121.223 -0.445 0.000 2.042 530 L HA -0.230 4.110 4.340 0.000 0.000 0.210 530 L C 2.220 178.945 176.870 -0.241 0.000 1.076 530 L CA 1.686 56.268 54.840 -0.430 0.000 0.749 530 L CB -1.394 40.393 42.059 -0.453 0.000 0.893 530 L HN 0.326 nan 8.230 nan 0.000 0.432 531 T N -0.597 113.850 114.554 -0.178 0.000 2.778 531 T HA -0.155 4.195 4.350 0.000 0.000 0.269 531 T C 1.762 176.430 174.700 -0.053 0.000 1.050 531 T CA 1.130 63.174 62.100 -0.095 0.000 1.137 531 T CB -0.070 68.754 68.868 -0.072 0.000 0.860 531 T HN 0.137 nan 8.240 nan 0.000 0.468 532 K N 0.624 120.987 120.400 -0.061 0.000 2.426 532 K HA 0.261 4.581 4.320 0.000 0.000 0.193 532 K C 0.649 177.261 176.600 0.021 0.000 1.028 532 K CA 0.003 56.283 56.287 -0.011 0.000 1.047 532 K CB -0.232 32.266 32.500 -0.004 0.000 0.821 532 K HN 0.395 nan 8.250 nan 0.000 0.513 533 L N 1.546 122.769 121.223 0.001 0.000 2.426 533 L HA 0.143 4.483 4.340 0.000 0.000 0.271 533 L C 0.563 177.553 176.870 0.200 0.000 1.169 533 L CA -0.080 54.816 54.840 0.095 0.000 0.836 533 L CB 0.428 42.487 42.059 -0.001 0.000 1.112 533 L HN -0.107 nan 8.230 nan 0.000 0.465 534 K N 3.469 124.026 120.400 0.261 0.000 2.394 534 K HA 0.274 4.594 4.320 0.000 0.000 0.260 534 K C -1.013 175.765 176.600 0.296 0.000 0.967 534 K CA -0.667 55.769 56.287 0.249 0.000 0.855 534 K CB 1.036 33.627 32.500 0.151 0.000 1.101 534 K HN 0.296 nan 8.250 nan 0.000 0.433 535 F N 3.703 123.730 119.950 0.128 0.000 2.495 535 F HA 0.153 4.680 4.527 0.000 0.000 0.365 535 F C -0.329 175.433 175.800 -0.063 0.000 1.090 535 F CA 0.604 58.523 58.000 -0.135 0.000 1.235 535 F CB 0.645 39.545 39.000 -0.167 0.000 1.119 535 F HN 0.573 nan 8.300 nan 0.000 0.562 536 E N 3.469 123.241 120.200 -0.714 0.000 2.367 536 E HA 0.565 4.916 4.350 0.000 0.000 0.273 536 E C -1.557 174.623 176.600 -0.699 0.000 0.903 536 E CA -1.113 54.997 56.400 -0.484 0.000 0.764 536 E CB 2.691 32.345 29.700 -0.077 0.000 1.252 536 E HN 0.343 nan 8.360 nan 0.000 0.446 537 V N 2.915 122.507 119.914 -0.538 0.000 2.444 537 V HA 0.438 4.558 4.120 0.000 0.000 0.294 537 V C -1.202 174.646 176.094 -0.410 0.000 1.022 537 V CA -0.619 61.464 62.300 -0.361 0.000 0.850 537 V CB 0.700 32.384 31.823 -0.232 0.000 0.992 537 V HN 0.508 nan 8.190 nan 0.000 0.426 538 F N 2.587 122.450 119.950 -0.145 0.000 2.492 538 F HA 0.600 5.127 4.527 -0.000 0.000 0.327 538 F C 0.552 176.121 175.800 -0.385 0.000 1.079 538 F CA -0.523 57.364 58.000 -0.187 0.000 0.967 538 F CB 1.713 40.603 39.000 -0.184 0.000 1.169 538 F HN 0.390 nan 8.300 nan 0.000 0.472 539 Q N 2.473 122.110 119.800 -0.272 0.000 2.215 539 Q HA 0.379 4.719 4.340 0.000 0.000 0.256 539 Q C -2.498 173.296 176.000 -0.344 0.000 0.972 539 Q CA -2.229 53.193 55.803 -0.635 0.000 0.889 539 Q CB 1.108 29.604 28.738 -0.403 0.000 1.281 539 Q HN 0.241 nan 8.270 nan 0.000 0.456 540 P HA -0.116 nan 4.420 nan 0.000 0.258 540 P C 0.338 177.568 177.300 -0.118 0.000 1.172 540 P CA 1.568 64.581 63.100 -0.145 0.000 0.762 540 P CB 0.097 31.772 31.700 -0.041 0.000 0.764 541 G N 2.213 110.923 108.800 -0.149 0.000 2.175 541 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 541 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 541 G C 0.032 174.800 174.900 -0.219 0.000 0.982 541 G CA -0.388 44.605 45.100 -0.178 0.000 0.641 541 G HN 0.468 nan 8.290 nan 0.000 0.527 542 D N -0.256 120.053 120.400 -0.152 0.000 2.372 542 D HA 0.352 4.992 4.640 0.000 0.000 0.243 542 D C -0.016 176.176 176.300 -0.180 0.000 1.121 542 D CA 0.162 54.121 54.000 -0.069 0.000 0.898 542 D CB 0.357 41.221 40.800 0.107 0.000 1.202 542 D HN 0.173 nan 8.370 nan 0.000 0.428 543 Y N 1.878 122.151 120.300 -0.045 0.000 2.627 543 Y HA 0.139 4.689 4.550 0.000 0.000 0.347 543 Y C 1.453 177.278 175.900 -0.125 0.000 1.099 543 Y CA -0.276 57.772 58.100 -0.087 0.000 1.408 543 Y CB -0.022 38.408 38.460 -0.050 0.000 1.247 543 Y HN 0.319 nan 8.280 nan 0.000 0.506 544 I N 2.102 122.548 120.570 -0.207 0.000 2.202 544 I HA -0.178 3.992 4.170 0.000 0.000 0.242 544 I C 0.435 176.451 176.117 -0.169 0.000 1.091 544 I CA 1.338 62.344 61.300 -0.489 0.000 1.368 544 I CB 0.071 37.564 38.000 -0.845 0.000 1.058 544 I HN 0.323 nan 8.210 nan 0.000 0.410 545 I N 0.485 121.030 120.570 -0.042 0.000 2.498 545 I HA 0.309 4.479 4.170 0.000 0.000 0.290 545 I C -0.361 175.816 176.117 0.100 0.000 1.032 545 I CA -0.540 60.802 61.300 0.068 0.000 1.073 545 I CB 2.055 40.120 38.000 0.109 0.000 1.251 545 I HN -0.014 nan 8.210 nan 0.000 0.426 546 R N 4.725 125.263 120.500 0.062 0.000 2.247 546 R HA 0.207 4.548 4.340 0.000 0.000 0.329 546 R C -0.108 176.188 176.300 -0.006 0.000 1.014 546 R CA -0.670 55.430 56.100 -0.000 0.000 0.907 546 R CB 1.188 31.418 30.300 -0.118 0.000 1.146 546 R HN 0.546 nan 8.270 nan 0.000 0.499 547 E N 1.242 121.448 120.200 0.010 0.000 2.760 547 E HA -0.186 4.164 4.350 0.000 0.000 0.268 547 E C 0.738 177.329 176.600 -0.014 0.000 0.935 547 E CA 1.872 58.274 56.400 0.003 0.000 0.960 547 E CB 0.414 30.117 29.700 0.005 0.000 0.931 547 E HN 0.900 nan 8.360 nan 0.000 0.483 548 G N 3.059 111.855 108.800 -0.007 0.000 2.194 548 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 548 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 548 G C 0.314 175.207 174.900 -0.012 0.000 0.987 548 G CA 0.491 45.584 45.100 -0.012 0.000 0.635 548 G HN 0.805 nan 8.290 nan 0.000 0.520 549 T N -0.580 113.969 114.554 -0.009 0.000 2.929 549 T HA 0.706 5.056 4.350 0.000 0.000 0.284 549 T C 0.586 175.287 174.700 0.002 0.000 1.014 549 T CA -0.823 61.273 62.100 -0.006 0.000 1.051 549 T CB 1.961 70.826 68.868 -0.006 0.000 1.028 549 T HN 0.550 nan 8.240 nan 0.000 0.485 550 I N 2.305 122.876 120.570 0.001 0.000 2.576 550 I HA 0.266 4.437 4.170 0.000 0.000 0.288 550 I C 1.335 177.454 176.117 0.002 0.000 1.126 550 I CA -0.161 61.139 61.300 0.000 0.000 1.362 550 I CB -0.392 37.607 38.000 -0.000 0.000 1.419 550 I HN 0.872 nan 8.210 nan 0.000 0.533 551 G N 5.326 114.125 108.800 -0.002 0.000 2.390 551 G HA2 0.333 4.294 3.960 0.000 0.000 0.270 551 G HA3 0.333 4.294 3.960 0.000 0.000 0.270 551 G C 0.397 175.277 174.900 -0.034 0.000 1.211 551 G CA -0.515 44.581 45.100 -0.006 0.000 0.842 551 G HN 0.767 nan 8.290 nan 0.000 0.519 552 K N 0.675 121.051 120.400 -0.041 0.000 2.477 552 K HA 0.176 4.496 4.320 0.000 0.000 0.208 552 K C 0.031 176.561 176.600 -0.117 0.000 1.117 552 K CA 0.064 56.313 56.287 -0.063 0.000 1.039 552 K CB 1.043 33.526 32.500 -0.029 0.000 0.937 552 K HN 0.381 nan 8.250 nan 0.000 0.570 553 K N 1.406 121.708 120.400 -0.163 0.000 2.502 553 K HA 0.473 4.793 4.320 0.000 0.000 0.257 553 K C -0.969 175.363 176.600 -0.447 0.000 0.938 553 K CA -0.737 55.357 56.287 -0.321 0.000 0.819 553 K CB 2.428 34.697 32.500 -0.385 0.000 1.333 553 K HN -0.033 nan 8.250 nan 0.000 0.434 554 M N -0.139 119.097 119.600 -0.606 0.000 2.716 554 M HA 0.607 5.087 4.480 0.000 0.000 0.307 554 M C -1.608 174.160 176.300 -0.887 0.000 1.223 554 M CA -0.628 54.305 55.300 -0.611 0.000 0.871 554 M CB 1.541 33.803 32.600 -0.563 0.000 1.739 554 M HN 0.502 nan 8.290 nan 0.000 0.475 555 Y N 0.274 120.091 120.300 -0.805 0.000 2.442 555 Y HA 0.657 5.207 4.550 0.001 0.000 0.344 555 Y C -1.519 173.968 175.900 -0.687 0.000 0.976 555 Y CA -0.735 56.929 58.100 -0.727 0.000 1.040 555 Y CB 1.844 39.718 38.460 -0.978 0.000 1.228 555 Y HN 0.566 nan 8.280 nan 0.000 0.451 556 F N 3.190 123.239 119.950 0.165 0.000 2.427 556 F HA 0.537 5.064 4.527 0.000 0.000 0.346 556 F C -0.046 175.957 175.800 0.339 0.000 1.120 556 F CA -0.801 57.391 58.000 0.319 0.000 1.033 556 F CB 1.054 40.287 39.000 0.388 0.000 1.126 556 F HN 0.236 nan 8.300 nan 0.000 0.462 557 I N 3.567 124.421 120.570 0.473 0.000 2.301 557 I HA 0.117 4.287 4.170 0.000 0.000 0.292 557 I C 1.042 177.385 176.117 0.376 0.000 1.046 557 I CA 0.053 61.580 61.300 0.377 0.000 1.282 557 I CB 1.471 39.651 38.000 0.299 0.000 1.409 557 I HN 0.788 nan 8.210 nan 0.000 0.484 558 Q N 5.038 125.073 119.800 0.392 0.000 2.123 558 Q HA -0.053 4.287 4.340 0.000 0.000 0.196 558 Q C -0.207 176.008 176.000 0.359 0.000 0.958 558 Q CA 1.146 57.188 55.803 0.400 0.000 0.841 558 Q CB 0.519 29.548 28.738 0.485 0.000 0.915 558 Q HN 0.707 nan 8.270 nan 0.000 0.455 559 H N -1.784 117.404 119.070 0.196 0.000 3.099 559 H HA 0.513 5.069 4.556 0.000 0.000 0.342 559 H C -0.820 174.583 175.328 0.124 0.000 1.054 559 H CA 0.450 56.587 56.048 0.148 0.000 1.328 559 H CB 1.649 31.496 29.762 0.142 0.000 1.876 559 H HN 0.407 nan 8.280 nan 0.000 0.495 560 G N 1.231 109.777 108.800 -0.424 0.000 2.359 560 G HA2 0.326 4.286 3.960 0.000 0.000 0.303 560 G HA3 0.326 4.286 3.960 0.000 0.000 0.303 560 G C -2.124 172.677 174.900 -0.164 0.000 1.293 560 G CA -0.285 44.647 45.100 -0.280 0.000 0.964 560 G HN 0.719 nan 8.290 nan 0.000 0.531 561 V N 0.014 119.850 119.914 -0.130 0.000 2.760 561 V HA 0.782 4.902 4.120 0.000 0.000 0.309 561 V C 0.312 176.316 176.094 -0.150 0.000 1.077 561 V CA -0.164 62.064 62.300 -0.119 0.000 0.910 561 V CB 1.574 33.333 31.823 -0.107 0.000 1.008 561 V HN 1.760 nan 8.190 nan 0.000 0.424 562 V N 1.321 121.116 119.914 -0.198 0.000 2.960 562 V HA 0.850 4.970 4.120 0.000 0.000 0.315 562 V C -0.209 175.717 176.094 -0.280 0.000 1.087 562 V CA -0.554 61.569 62.300 -0.296 0.000 0.982 562 V CB 2.156 33.677 31.823 -0.503 0.000 1.039 562 V HN 0.723 nan 8.190 nan 0.000 0.437 563 S N 1.546 117.074 115.700 -0.286 0.000 2.454 563 S HA 0.712 5.182 4.470 0.000 0.000 0.306 563 S C -0.460 173.987 174.600 -0.256 0.000 1.100 563 S CA -0.534 57.527 58.200 -0.231 0.000 1.087 563 S CB 1.579 64.664 63.200 -0.191 0.000 1.019 563 S HN 0.770 nan 8.310 nan 0.000 0.480 564 V N 4.311 124.101 119.914 -0.207 0.000 2.313 564 V HA 0.324 4.444 4.120 0.000 0.000 0.278 564 V C -0.457 175.569 176.094 -0.114 0.000 1.017 564 V CA -0.623 61.568 62.300 -0.181 0.000 0.823 564 V CB 0.855 32.576 31.823 -0.171 0.000 1.010 564 V HN 0.718 nan 8.190 nan 0.000 0.443 565 L N 6.115 127.283 121.223 -0.092 0.000 2.302 565 L HA 0.401 4.741 4.340 0.000 0.000 0.285 565 L C 1.162 178.012 176.870 -0.034 0.000 1.090 565 L CA 0.462 55.269 54.840 -0.054 0.000 0.866 565 L CB 1.032 43.072 42.059 -0.032 0.000 1.244 565 L HN 0.739 nan 8.230 nan 0.000 0.435 566 T N 1.397 115.930 114.554 -0.034 0.000 3.341 566 T HA 0.242 4.592 4.350 0.000 0.000 0.234 566 T C 0.674 175.365 174.700 -0.016 0.000 0.890 566 T CA 0.131 62.217 62.100 -0.022 0.000 0.952 566 T CB -0.598 68.258 68.868 -0.021 0.000 1.146 566 T HN 0.819 nan 8.240 nan 0.000 0.591 567 K N -0.760 119.632 120.400 -0.012 0.000 3.242 567 K HA -0.058 4.262 4.320 0.000 0.000 0.223 567 K C 0.474 177.068 176.600 -0.010 0.000 1.242 567 K CA 0.398 56.679 56.287 -0.010 0.000 0.857 567 K CB -1.701 30.793 32.500 -0.010 0.000 1.859 567 K HN 1.401 nan 8.250 nan 0.000 0.595 568 G N 1.924 110.717 108.800 -0.012 0.000 3.002 568 G HA2 -0.030 3.930 3.960 0.000 0.000 0.224 568 G HA3 -0.030 3.930 3.960 0.000 0.000 0.224 568 G C -0.278 174.611 174.900 -0.018 0.000 1.013 568 G CA 0.266 45.358 45.100 -0.014 0.000 1.200 568 G HN 1.262 nan 8.290 nan 0.000 0.589 569 N N -0.463 118.223 118.700 -0.023 0.000 2.890 569 N HA -0.163 4.577 4.740 0.000 0.000 0.257 569 N C 0.659 176.151 175.510 -0.030 0.000 1.111 569 N CA 1.877 54.911 53.050 -0.027 0.000 0.669 569 N CB -1.079 37.396 38.487 -0.020 0.000 0.950 569 N HN 1.169 nan 8.380 nan 0.000 0.568 570 K N 0.626 121.004 120.400 -0.037 0.000 2.847 570 K HA 0.332 4.652 4.320 0.000 0.000 0.251 570 K C -0.329 176.239 176.600 -0.054 0.000 1.299 570 K CA -0.030 56.231 56.287 -0.043 0.000 0.926 570 K CB -0.090 32.386 32.500 -0.038 0.000 1.824 570 K HN 0.193 nan 8.250 nan 0.000 0.388 571 E N 1.293 121.450 120.200 -0.071 0.000 4.220 571 E HA -0.141 4.209 4.350 0.000 0.000 0.160 571 E C -1.298 175.257 176.600 -0.076 0.000 1.630 571 E CA 0.477 56.827 56.400 -0.083 0.000 0.960 571 E CB -0.787 28.870 29.700 -0.072 0.000 1.061 571 E HN 0.401 nan 8.360 nan 0.000 0.360 572 M N 2.188 121.733 119.600 -0.091 0.000 2.598 572 M HA 0.422 4.903 4.480 0.000 0.000 0.317 572 M C -0.061 176.172 176.300 -0.113 0.000 1.179 572 M CA -0.736 54.512 55.300 -0.086 0.000 0.936 572 M CB 1.788 34.339 32.600 -0.081 0.000 1.713 572 M HN -0.058 nan 8.290 nan 0.000 0.460 573 K N 2.638 122.977 120.400 -0.102 0.000 2.207 573 K HA 0.763 5.083 4.320 0.000 0.000 0.255 573 K C -1.414 175.119 176.600 -0.112 0.000 0.941 573 K CA -0.465 55.752 56.287 -0.117 0.000 0.825 573 K CB 1.985 34.429 32.500 -0.092 0.000 1.119 573 K HN 0.636 nan 8.250 nan 0.000 0.430 574 L N 1.029 122.171 121.223 -0.134 0.000 2.401 574 L HA 0.407 4.747 4.340 0.000 0.000 0.266 574 L C 0.167 176.995 176.870 -0.071 0.000 0.991 574 L CA -0.437 54.345 54.840 -0.097 0.000 0.818 574 L CB 2.211 44.201 42.059 -0.116 0.000 1.321 574 L HN 0.879 nan 8.230 nan 0.000 0.413 575 S N -0.392 115.294 115.700 -0.022 0.000 2.998 575 S HA 0.491 4.961 4.470 0.000 0.000 0.323 575 S C -1.045 173.587 174.600 0.053 0.000 1.141 575 S CA -0.977 57.218 58.200 -0.009 0.000 0.873 575 S CB 1.079 64.261 63.200 -0.030 0.000 1.315 575 S HN 0.508 nan 8.310 nan 0.000 0.637 576 D N 0.956 121.391 120.400 0.058 0.000 2.648 576 D HA 0.403 5.043 4.640 0.000 0.000 0.229 576 D C 1.366 177.747 176.300 0.135 0.000 1.119 576 D CA 2.421 56.496 54.000 0.126 0.000 0.850 576 D CB -0.318 40.565 40.800 0.139 0.000 1.169 576 D HN 1.279 nan 8.370 nan 0.000 0.489 577 G N 1.014 109.929 108.800 0.191 0.000 2.176 577 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 577 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 577 G C 0.339 175.345 174.900 0.178 0.000 0.979 577 G CA 0.435 45.647 45.100 0.186 0.000 0.641 577 G HN 0.969 nan 8.290 nan 0.000 0.530 578 S N -0.514 115.288 115.700 0.170 0.000 2.638 578 S HA 0.903 5.374 4.470 0.000 0.000 0.302 578 S C -0.472 174.250 174.600 0.204 0.000 1.096 578 S CA -0.264 57.980 58.200 0.074 0.000 0.953 578 S CB 2.304 65.493 63.200 -0.018 0.000 1.107 578 S HN 1.556 nan 8.310 nan 0.000 0.503 579 Y N -0.867 119.524 120.300 0.152 0.000 2.633 579 Y HA 0.919 5.469 4.550 0.000 0.000 0.339 579 Y C -0.798 175.171 175.900 0.115 0.000 1.045 579 Y CA -2.123 55.978 58.100 0.002 0.000 1.098 579 Y CB 0.683 38.932 38.460 -0.351 0.000 1.296 579 Y HN 0.907 nan 8.280 nan 0.000 0.494 580 F N -2.704 117.350 119.950 0.173 0.000 2.713 580 F HA 0.757 5.285 4.527 0.001 0.000 0.311 580 F C 0.444 176.301 175.800 0.096 0.000 1.141 580 F CA -1.061 57.005 58.000 0.111 0.000 0.939 580 F CB 1.619 40.631 39.000 0.021 0.000 1.325 580 F HN 1.056 nan 8.300 nan 0.000 0.453 581 G N 0.358 109.290 108.800 0.221 0.000 2.217 581 G HA2 -0.323 3.637 3.960 0.000 0.000 0.246 581 G HA3 -0.323 3.637 3.960 0.000 0.000 0.246 581 G C 0.982 175.832 174.900 -0.084 0.000 0.990 581 G CA 0.412 45.549 45.100 0.062 0.000 0.627 581 G HN 1.150 nan 8.290 nan 0.000 0.522 582 E N 1.511 121.667 120.200 -0.073 0.000 2.209 582 E HA -0.111 4.239 4.350 0.000 0.000 0.196 582 E C 2.411 178.946 176.600 -0.108 0.000 0.993 582 E CA 1.296 57.594 56.400 -0.171 0.000 0.819 582 E CB -0.478 29.275 29.700 0.089 0.000 0.745 582 E HN 0.648 nan 8.360 nan 0.000 0.477 583 I N 0.880 121.447 120.570 -0.005 0.000 2.118 583 I HA -0.338 3.832 4.170 0.000 0.000 0.241 583 I C 2.543 178.643 176.117 -0.028 0.000 1.070 583 I CA 1.649 62.955 61.300 0.009 0.000 1.327 583 I CB -0.461 37.559 38.000 0.033 0.000 1.034 583 I HN 0.214 nan 8.210 nan 0.000 0.405 584 C N 0.199 119.469 119.300 -0.050 0.000 2.448 584 C HA -0.037 4.423 4.460 0.000 0.000 0.280 584 C C 2.558 177.486 174.990 -0.103 0.000 1.398 584 C CA 0.113 59.097 59.018 -0.056 0.000 1.774 584 C CB -0.883 26.833 27.740 -0.040 0.000 1.888 584 C HN 0.420 nan 8.230 nan 0.000 0.519 585 L N 0.050 121.144 121.223 -0.214 0.000 2.217 585 L HA -0.026 4.314 4.340 0.000 0.000 0.211 585 L C 2.205 178.982 176.870 -0.156 0.000 1.107 585 L CA 1.634 56.275 54.840 -0.332 0.000 0.783 585 L CB -0.443 41.093 42.059 -0.872 0.000 0.919 585 L HN 0.329 nan 8.230 nan 0.000 0.442 586 L N -1.906 119.266 121.223 -0.085 0.000 2.298 586 L HA -0.010 4.330 4.340 0.000 0.000 0.209 586 L C 2.293 179.187 176.870 0.039 0.000 1.084 586 L CA 1.224 56.090 54.840 0.043 0.000 0.816 586 L CB -0.513 41.591 42.059 0.075 0.000 0.967 586 L HN 0.366 nan 8.230 nan 0.000 0.460 587 T N -4.126 110.436 114.554 0.013 0.000 3.040 587 T HA 0.081 4.431 4.350 0.000 0.000 0.252 587 T C 1.117 175.822 174.700 0.010 0.000 1.064 587 T CA -0.232 61.877 62.100 0.016 0.000 1.110 587 T CB 0.124 69.000 68.868 0.013 0.000 0.921 587 T HN 0.192 nan 8.240 nan 0.000 0.480 588 R N 0.707 121.205 120.500 -0.003 0.000 3.651 588 R HA -0.114 4.227 4.340 0.000 0.000 0.292 588 R C 0.675 176.974 176.300 -0.002 0.000 1.161 588 R CA 0.198 56.296 56.100 -0.004 0.000 0.787 588 R CB -2.054 28.251 30.300 0.008 0.000 1.249 588 R HN 0.682 nan 8.270 nan 0.000 0.476 589 G N -0.214 108.584 108.800 -0.003 0.000 3.008 589 G HA2 0.597 4.557 3.960 0.000 0.000 0.181 589 G HA3 0.597 4.557 3.960 0.000 0.000 0.181 589 G C -0.418 174.481 174.900 -0.001 0.000 1.309 589 G CA -0.775 44.325 45.100 0.000 0.000 1.009 589 G HN -0.041 nan 8.290 nan 0.000 0.584 590 R N 0.206 120.707 120.500 0.001 0.000 2.528 590 R HA 0.372 4.712 4.340 0.000 0.000 0.271 590 R C 0.023 176.327 176.300 0.006 0.000 1.056 590 R CA -0.768 55.333 56.100 0.002 0.000 1.117 590 R CB 0.430 30.730 30.300 0.000 0.000 1.085 590 R HN 0.355 nan 8.270 nan 0.000 0.530 591 R N 1.181 121.687 120.500 0.010 0.000 2.522 591 R HA -0.002 4.338 4.340 0.000 0.000 0.284 591 R C 0.997 177.307 176.300 0.015 0.000 1.032 591 R CA 0.310 56.422 56.100 0.020 0.000 1.049 591 R CB -0.001 30.317 30.300 0.030 0.000 0.956 591 R HN 0.780 nan 8.270 nan 0.000 0.422 592 T N -1.439 113.126 114.554 0.018 0.000 3.129 592 T HA 0.369 4.719 4.350 0.000 0.000 0.251 592 T C 0.611 175.316 174.700 0.008 0.000 1.117 592 T CA 0.362 62.470 62.100 0.012 0.000 1.034 592 T CB 0.297 69.173 68.868 0.014 0.000 0.968 592 T HN 0.618 nan 8.240 nan 0.000 0.526 593 A N 0.081 122.908 122.820 0.012 0.000 2.564 593 A HA 0.705 5.025 4.320 0.000 0.000 0.291 593 A C -0.823 176.766 177.584 0.009 0.000 1.102 593 A CA -0.864 51.173 52.037 0.002 0.000 0.660 593 A CB 0.998 19.990 19.000 -0.014 0.000 1.283 593 A HN 0.177 nan 8.150 nan 0.000 0.430 594 S N -0.691 115.010 115.700 0.001 0.000 2.565 594 S HA 0.706 5.176 4.470 0.000 0.000 0.290 594 S C -0.811 173.750 174.600 -0.065 0.000 1.150 594 S CA -0.448 57.769 58.200 0.027 0.000 1.058 594 S CB 1.465 64.728 63.200 0.105 0.000 1.032 594 S HN 0.980 nan 8.310 nan 0.000 0.510 595 V N 3.301 123.154 119.914 -0.103 0.000 2.569 595 V HA 0.516 4.636 4.120 0.000 0.000 0.301 595 V C -0.365 175.531 176.094 -0.330 0.000 1.044 595 V CA -0.719 61.401 62.300 -0.300 0.000 0.874 595 V CB 1.656 33.187 31.823 -0.488 0.000 1.002 595 V HN 0.761 nan 8.190 nan 0.000 0.424 596 R N 2.257 122.530 120.500 -0.378 0.000 2.803 596 R HA 0.841 5.181 4.340 0.000 0.000 0.276 596 R C -0.266 175.820 176.300 -0.356 0.000 0.978 596 R CA -0.661 55.198 56.100 -0.403 0.000 0.939 596 R CB 2.258 32.267 30.300 -0.485 0.000 1.179 596 R HN 0.831 nan 8.270 nan 0.000 0.472 597 A N 1.369 124.005 122.820 -0.308 0.000 2.409 597 A HA 0.092 4.412 4.320 0.000 0.000 0.267 597 A C 0.030 177.496 177.584 -0.197 0.000 1.127 597 A CA -0.245 51.651 52.037 -0.234 0.000 0.795 597 A CB 0.263 19.163 19.000 -0.167 0.000 1.061 597 A HN 0.762 nan 8.150 nan 0.000 0.502 598 D N 0.908 121.207 120.400 -0.168 0.000 2.154 598 D HA -0.009 4.632 4.640 0.000 0.000 0.211 598 D C 1.645 177.894 176.300 -0.086 0.000 0.977 598 D CA 2.197 56.120 54.000 -0.128 0.000 0.869 598 D CB -0.007 40.723 40.800 -0.116 0.000 1.022 598 D HN 0.717 nan 8.370 nan 0.000 0.461 599 T N -2.585 111.928 114.554 -0.069 0.000 2.898 599 T HA 0.271 4.621 4.350 0.000 0.000 0.283 599 T C 0.083 174.783 174.700 0.000 0.000 1.059 599 T CA -0.674 61.423 62.100 -0.004 0.000 0.958 599 T CB 0.064 68.927 68.868 -0.009 0.000 1.594 599 T HN -0.111 nan 8.240 nan 0.000 0.598 600 Y N -0.273 119.981 120.300 -0.077 0.000 2.377 600 Y HA 0.422 4.972 4.550 -0.000 0.000 0.330 600 Y C 0.218 176.101 175.900 -0.027 0.000 1.108 600 Y CA -0.728 57.322 58.100 -0.083 0.000 1.308 600 Y CB 0.295 38.645 38.460 -0.183 0.000 1.216 600 Y HN 0.701 nan 8.280 nan 0.000 0.518 601 C N 5.375 124.693 119.300 0.030 0.000 2.345 601 C HA 0.494 4.954 4.460 0.000 0.000 0.323 601 C C -0.049 174.997 174.990 0.094 0.000 1.276 601 C CA -1.242 57.818 59.018 0.071 0.000 1.543 601 C CB 0.366 28.130 27.740 0.039 0.000 2.211 601 C HN 0.726 nan 8.230 nan 0.000 0.493 602 R N 3.600 124.170 120.500 0.117 0.000 2.280 602 R HA 0.612 4.952 4.340 0.000 0.000 0.326 602 R C -0.664 175.627 176.300 -0.015 0.000 1.080 602 R CA -0.068 56.041 56.100 0.014 0.000 1.002 602 R CB 0.436 30.898 30.300 0.271 0.000 1.136 602 R HN 0.644 nan 8.270 nan 0.000 0.509 603 L N 1.665 122.789 121.223 -0.165 0.000 2.335 603 L HA 0.598 4.938 4.340 0.000 0.000 0.268 603 L C -0.727 176.027 176.870 -0.193 0.000 1.016 603 L CA -1.273 53.578 54.840 0.018 0.000 0.805 603 L CB 0.894 43.078 42.059 0.209 0.000 1.311 603 L HN 0.349 nan 8.230 nan 0.000 0.456 604 Y N -0.305 120.164 120.300 0.281 0.000 2.354 604 Y HA 0.323 4.873 4.550 0.000 0.000 0.330 604 Y C 0.111 176.177 175.900 0.277 0.000 1.011 604 Y CA -0.722 57.546 58.100 0.280 0.000 1.099 604 Y CB 2.246 40.882 38.460 0.292 0.000 1.179 604 Y HN 0.532 nan 8.280 nan 0.000 0.442 605 S N 3.119 118.983 115.700 0.272 0.000 2.654 605 S HA 0.827 5.298 4.470 0.000 0.000 0.283 605 S C -1.329 173.303 174.600 0.053 0.000 1.180 605 S CA -0.675 57.509 58.200 -0.027 0.000 1.021 605 S CB 2.002 65.091 63.200 -0.186 0.000 1.018 605 S HN 0.549 nan 8.310 nan 0.000 0.532 606 L N 2.271 123.448 121.223 -0.076 0.000 2.482 606 L HA 0.526 4.866 4.340 0.000 0.000 0.269 606 L C -0.040 176.776 176.870 -0.090 0.000 0.967 606 L CA -0.097 54.755 54.840 0.020 0.000 0.851 606 L CB 1.851 44.029 42.059 0.197 0.000 1.242 606 L HN 1.036 nan 8.230 nan 0.000 0.404 607 S N 2.976 118.653 115.700 -0.038 0.000 2.593 607 S HA 0.202 4.672 4.470 0.000 0.000 0.269 607 S C 1.248 175.842 174.600 -0.009 0.000 1.334 607 S CA 0.080 58.251 58.200 -0.048 0.000 1.015 607 S CB 1.462 64.657 63.200 -0.008 0.000 0.912 607 S HN 0.765 nan 8.310 nan 0.000 0.541 608 V N 1.177 121.070 119.914 -0.035 0.000 2.392 608 V HA -0.170 3.950 4.120 0.000 0.000 0.249 608 V C 1.745 177.912 176.094 0.122 0.000 1.059 608 V CA 2.521 64.830 62.300 0.016 0.000 1.051 608 V CB -1.008 30.800 31.823 -0.025 0.000 0.658 608 V HN 0.939 nan 8.190 nan 0.000 0.455 609 D N 0.326 120.767 120.400 0.068 0.000 2.097 609 D HA -0.125 4.515 4.640 0.000 0.000 0.197 609 D C 2.003 178.344 176.300 0.069 0.000 0.984 609 D CA 1.491 55.528 54.000 0.062 0.000 0.826 609 D CB -0.480 40.342 40.800 0.037 0.000 0.973 609 D HN 0.457 nan 8.370 nan 0.000 0.460 610 N N 0.014 118.757 118.700 0.071 0.000 2.309 610 N HA -0.117 4.623 4.740 0.000 0.000 0.182 610 N C 1.579 177.138 175.510 0.082 0.000 1.018 610 N CA 0.185 53.272 53.050 0.062 0.000 0.876 610 N CB -0.331 38.190 38.487 0.055 0.000 0.972 610 N HN 0.194 nan 8.380 nan 0.000 0.434 611 F N 2.231 122.153 119.950 -0.047 0.000 2.084 611 F HA -0.032 4.495 4.527 0.001 0.000 0.296 611 F C 1.850 177.618 175.800 -0.054 0.000 1.111 611 F CA 1.249 59.198 58.000 -0.085 0.000 1.224 611 F CB -0.298 38.611 39.000 -0.151 0.000 0.991 611 F HN -0.047 nan 8.300 nan 0.000 0.471 612 N N 0.554 119.228 118.700 -0.044 0.000 2.309 612 N HA -0.173 4.567 4.740 0.000 0.000 0.182 612 N C 1.875 177.331 175.510 -0.089 0.000 1.018 612 N CA 1.188 54.167 53.050 -0.118 0.000 0.876 612 N CB -0.483 38.017 38.487 0.022 0.000 0.972 612 N HN 0.569 nan 8.380 nan 0.000 0.434 613 E N 0.770 120.948 120.200 -0.036 0.000 2.077 613 E HA -0.102 4.248 4.350 0.000 0.000 0.193 613 E C 1.691 178.287 176.600 -0.007 0.000 0.989 613 E CA 0.827 57.219 56.400 -0.014 0.000 0.800 613 E CB 0.250 29.955 29.700 0.008 0.000 0.746 613 E HN -0.002 nan 8.360 nan 0.000 0.452 614 V N 1.367 121.275 119.914 -0.009 0.000 2.307 614 V HA -0.234 3.886 4.120 0.000 0.000 0.245 614 V C 2.398 178.564 176.094 0.120 0.000 1.045 614 V CA 1.332 63.681 62.300 0.082 0.000 1.024 614 V CB -0.387 31.475 31.823 0.065 0.000 0.651 614 V HN 0.354 nan 8.190 nan 0.000 0.449 615 L N -0.193 120.995 121.223 -0.058 0.000 2.450 615 L HA -0.151 4.189 4.340 0.000 0.000 0.224 615 L C 2.371 179.216 176.870 -0.041 0.000 1.149 615 L CA 1.093 55.893 54.840 -0.067 0.000 0.816 615 L CB -0.569 41.312 42.059 -0.298 0.000 0.932 615 L HN 0.450 nan 8.230 nan 0.000 0.449 616 E N -0.030 120.145 120.200 -0.042 0.000 2.208 616 E HA -0.233 4.117 4.350 0.000 0.000 0.193 616 E C 1.887 178.441 176.600 -0.078 0.000 0.988 616 E CA 0.919 57.290 56.400 -0.049 0.000 0.828 616 E CB 0.244 29.921 29.700 -0.038 0.000 0.763 616 E HN 0.460 nan 8.360 nan 0.000 0.478 617 E N -0.726 119.418 120.200 -0.092 0.000 2.307 617 E HA -0.026 4.324 4.350 0.000 0.000 0.195 617 E C -0.268 175.994 176.600 -0.565 0.000 0.975 617 E CA 0.221 56.441 56.400 -0.300 0.000 0.878 617 E CB 0.456 29.970 29.700 -0.310 0.000 0.845 617 E HN 0.150 nan 8.360 nan 0.000 0.488 618 Y N 0.425 120.743 120.300 0.030 0.000 2.495 618 Y HA 0.291 4.841 4.550 0.000 0.000 0.362 618 Y C -1.977 173.891 175.900 -0.054 0.000 0.956 618 Y CA -2.087 56.012 58.100 -0.001 0.000 1.127 618 Y CB 1.253 39.748 38.460 0.058 0.000 1.173 618 Y HN 0.098 nan 8.280 nan 0.000 0.639 619 P HA -0.222 nan 4.420 nan 0.000 0.217 619 P C 1.413 178.711 177.300 -0.004 0.000 1.148 619 P CA 1.640 64.735 63.100 -0.009 0.000 0.828 619 P CB 0.418 32.101 31.700 -0.027 0.000 0.783 620 M N -1.659 117.935 119.600 -0.009 0.000 2.394 620 M HA 0.015 4.495 4.480 0.000 0.000 0.264 620 M C 1.961 178.235 176.300 -0.043 0.000 1.073 620 M CA 1.064 56.351 55.300 -0.021 0.000 1.111 620 M CB -1.371 31.213 32.600 -0.026 0.000 1.401 620 M HN -0.029 nan 8.290 nan 0.000 0.448 621 M N -0.857 118.689 119.600 -0.089 0.000 2.549 621 M HA -0.082 4.398 4.480 0.000 0.000 0.260 621 M C 1.900 178.248 176.300 0.079 0.000 1.076 621 M CA 0.866 56.063 55.300 -0.171 0.000 1.090 621 M CB -1.253 31.011 32.600 -0.560 0.000 1.418 621 M HN 0.311 nan 8.290 nan 0.000 0.486 622 R N 0.634 121.200 120.500 0.110 0.000 2.189 622 R HA -0.117 4.223 4.340 0.000 0.000 0.223 622 R C 2.213 178.672 176.300 0.265 0.000 1.092 622 R CA 0.965 57.204 56.100 0.231 0.000 0.989 622 R CB -0.080 30.276 30.300 0.093 0.000 0.876 622 R HN 0.301 nan 8.270 nan 0.000 0.457 623 R N 0.110 120.685 120.500 0.125 0.000 2.092 623 R HA -0.085 4.255 4.340 0.000 0.000 0.231 623 R C 2.030 178.369 176.300 0.065 0.000 1.119 623 R CA 1.371 57.522 56.100 0.085 0.000 0.970 623 R CB -0.273 30.044 30.300 0.028 0.000 0.864 623 R HN 0.263 nan 8.270 nan 0.000 0.440 624 A N 0.544 123.357 122.820 -0.011 0.000 1.892 624 A HA -0.187 4.133 4.320 0.000 0.000 0.218 624 A C 1.905 179.415 177.584 -0.123 0.000 1.188 624 A CA 1.547 53.497 52.037 -0.145 0.000 0.631 624 A CB -0.783 18.010 19.000 -0.345 0.000 0.822 624 A HN 0.418 nan 8.150 nan 0.000 0.447 625 F N -0.240 119.806 119.950 0.160 0.000 2.259 625 F HA -0.026 4.501 4.527 0.000 0.000 0.298 625 F C 2.389 178.291 175.800 0.169 0.000 1.088 625 F CA 1.415 59.538 58.000 0.206 0.000 1.358 625 F CB -0.354 38.781 39.000 0.224 0.000 1.040 625 F HN 0.272 nan 8.300 nan 0.000 0.505 626 E N -0.082 120.290 120.200 0.287 0.000 2.047 626 E HA -0.142 4.208 4.350 0.000 0.000 0.191 626 E C 2.170 178.843 176.600 0.122 0.000 0.987 626 E CA 1.781 58.292 56.400 0.185 0.000 0.799 626 E CB -0.314 29.474 29.700 0.146 0.000 0.752 626 E HN 0.223 nan 8.360 nan 0.000 0.449 627 T N 0.743 115.350 114.554 0.089 0.000 2.653 627 T HA -0.188 4.162 4.350 0.000 0.000 0.268 627 T C 2.010 176.740 174.700 0.050 0.000 1.035 627 T CA 1.394 63.524 62.100 0.050 0.000 1.154 627 T CB -0.309 68.571 68.868 0.020 0.000 0.862 627 T HN -0.019 nan 8.240 nan 0.000 0.441 628 V N 1.361 121.318 119.914 0.073 0.000 2.427 628 V HA -0.097 4.024 4.120 0.000 0.000 0.248 628 V C 2.819 178.961 176.094 0.080 0.000 1.051 628 V CA 1.530 63.866 62.300 0.060 0.000 1.048 628 V CB -1.077 30.798 31.823 0.087 0.000 0.666 628 V HN 0.546 nan 8.190 nan 0.000 0.456 629 A N -0.357 122.537 122.820 0.123 0.000 2.014 629 A HA -0.071 4.249 4.320 0.000 0.000 0.218 629 A C 2.146 179.769 177.584 0.065 0.000 1.163 629 A CA 1.423 53.522 52.037 0.103 0.000 0.652 629 A CB -0.393 18.680 19.000 0.121 0.000 0.808 629 A HN 0.519 nan 8.150 nan 0.000 0.449 630 I N -0.431 120.174 120.570 0.059 0.000 2.277 630 I HA -0.153 4.017 4.170 0.000 0.000 0.243 630 I C 1.770 177.902 176.117 0.025 0.000 1.094 630 I CA 1.076 62.400 61.300 0.040 0.000 1.393 630 I CB -0.437 37.585 38.000 0.038 0.000 1.078 630 I HN 0.188 nan 8.210 nan 0.000 0.417 631 D N 1.112 121.525 120.400 0.020 0.000 2.133 631 D HA -0.182 4.458 4.640 0.000 0.000 0.195 631 D C 2.321 178.624 176.300 0.004 0.000 0.997 631 D CA 1.368 55.371 54.000 0.006 0.000 0.840 631 D CB -0.233 40.565 40.800 -0.004 0.000 0.947 631 D HN 0.314 nan 8.370 nan 0.000 0.452 632 R N 0.048 120.553 120.500 0.010 0.000 2.062 632 R HA 0.013 4.353 4.340 0.000 0.000 0.231 632 R C 2.624 178.930 176.300 0.009 0.000 1.136 632 R CA 0.573 56.677 56.100 0.007 0.000 0.948 632 R CB -0.489 29.822 30.300 0.017 0.000 0.845 632 R HN 0.173 nan 8.270 nan 0.000 0.430 633 L N 0.882 122.116 121.223 0.017 0.000 2.265 633 L HA -0.183 4.157 4.340 0.000 0.000 0.215 633 L C 2.010 178.886 176.870 0.009 0.000 1.117 633 L CA 0.885 55.734 54.840 0.015 0.000 0.782 633 L CB -0.324 41.748 42.059 0.021 0.000 0.914 633 L HN 0.196 nan 8.230 nan 0.000 0.441 634 D N 0.328 120.733 120.400 0.008 0.000 2.123 634 D HA -0.137 4.503 4.640 0.000 0.000 0.200 634 D C 2.268 178.568 176.300 -0.000 0.000 0.976 634 D CA 1.181 55.183 54.000 0.004 0.000 0.831 634 D CB 0.169 40.972 40.800 0.004 0.000 0.974 634 D HN 0.157 nan 8.370 nan 0.000 0.469 635 R N 0.299 120.797 120.500 -0.003 0.000 2.189 635 R HA 0.018 4.358 4.340 0.000 0.000 0.223 635 R C 0.363 176.658 176.300 -0.008 0.000 1.092 635 R CA 0.433 56.528 56.100 -0.008 0.000 0.989 635 R CB -0.179 30.113 30.300 -0.012 0.000 0.876 635 R HN 0.271 nan 8.270 nan 0.000 0.457 636 D N 0.000 120.397 120.400 -0.006 0.000 6.856 636 D HA 0.000 4.640 4.640 0.000 0.000 0.175 636 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 636 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 636 D HN 0.000 nan 8.370 nan 0.000 0.683