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 1q43_1_A DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYXSF HKLPADFRQK IHDYYEHRYQ GKXFDEDSIL DATA SEQUENCE GELNGPLREE IVNFNCRKLV ASXPLFANAD PNFVTAXLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KXYFIQHGVV SVLTXXXXEX KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPXXR RAFETVAIDR LDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 443 D HA 0.000 nan 4.640 nan 0.000 0.175 443 D C 0.000 176.299 176.300 -0.002 0.000 2.045 443 D CA 0.000 54.005 54.000 0.008 0.000 0.868 443 D CB 0.000 40.803 40.800 0.005 0.000 0.688 444 S N 0.370 116.072 115.700 0.003 0.000 2.399 444 S HA 0.036 4.506 4.470 -0.002 0.000 0.231 444 S C 2.362 176.933 174.600 -0.049 0.000 1.022 444 S CA 2.540 60.736 58.200 -0.008 0.000 0.983 444 S CB -0.503 62.703 63.200 0.011 0.000 0.803 444 S HN 1.145 nan 8.310 nan 0.000 0.480 445 S N 0.680 116.329 115.700 -0.086 0.000 2.406 445 S HA -0.028 4.441 4.470 -0.002 0.000 0.228 445 S C 1.979 176.461 174.600 -0.195 0.000 1.020 445 S CA 0.730 58.767 58.200 -0.271 0.000 0.965 445 S CB -0.229 62.678 63.200 -0.488 0.000 0.798 445 S HN 0.617 nan 8.310 nan 0.000 0.488 446 R N 1.079 121.524 120.500 -0.091 0.000 2.073 446 R HA 0.058 4.397 4.340 -0.002 0.000 0.234 446 R C 2.776 179.098 176.300 0.037 0.000 1.134 446 R CA 1.449 57.532 56.100 -0.029 0.000 0.952 446 R CB -0.314 29.976 30.300 -0.016 0.000 0.850 446 R HN 0.457 nan 8.270 nan 0.000 0.433 447 R N 0.909 121.414 120.500 0.008 0.000 2.096 447 R HA -0.195 4.144 4.340 -0.002 0.000 0.235 447 R C 2.250 178.553 176.300 0.005 0.000 1.127 447 R CA 1.750 57.858 56.100 0.014 0.000 0.968 447 R CB -0.089 30.212 30.300 0.001 0.000 0.861 447 R HN 0.260 nan 8.270 nan 0.000 0.440 448 Q N -0.643 119.143 119.800 -0.023 0.000 2.050 448 Q HA -0.257 4.082 4.340 -0.002 0.000 0.202 448 Q C 1.841 177.830 176.000 -0.018 0.000 0.980 448 Q CA 1.957 57.735 55.803 -0.042 0.000 0.840 448 Q CB -0.288 28.394 28.738 -0.093 0.000 0.898 448 Q HN 0.501 nan 8.270 nan 0.000 0.424 449 Y N 1.010 121.242 120.300 -0.113 0.000 2.145 449 Y HA -0.260 4.289 4.550 -0.002 0.000 0.286 449 Y C 2.148 178.042 175.900 -0.010 0.000 1.145 449 Y CA 2.205 60.262 58.100 -0.071 0.000 1.148 449 Y CB -0.170 38.247 38.460 -0.073 0.000 0.981 449 Y HN 0.197 nan 8.280 nan 0.000 0.507 450 Q N 0.092 119.924 119.800 0.052 0.000 2.061 450 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 450 Q C 2.087 178.050 176.000 -0.061 0.000 0.984 450 Q CA 2.110 57.910 55.803 -0.005 0.000 0.846 450 Q CB -0.293 28.489 28.738 0.072 0.000 0.902 450 Q HN 0.664 nan 8.270 nan 0.000 0.421 451 E N 0.685 120.853 120.200 -0.053 0.000 2.072 451 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 451 E C 1.963 178.498 176.600 -0.109 0.000 0.985 451 E CA 0.836 57.197 56.400 -0.064 0.000 0.801 451 E CB -0.008 29.665 29.700 -0.045 0.000 0.750 451 E HN 0.032 nan 8.360 nan 0.000 0.452 452 K N 0.800 121.117 120.400 -0.137 0.000 2.057 452 K HA -0.188 4.132 4.320 -0.002 0.000 0.207 452 K C 1.895 178.334 176.600 -0.269 0.000 1.049 452 K CA 1.128 57.313 56.287 -0.169 0.000 0.931 452 K CB -0.531 31.879 32.500 -0.151 0.000 0.714 452 K HN 0.125 nan 8.250 nan 0.000 0.440 453 Y N 0.953 120.958 120.300 -0.492 0.000 2.274 453 Y HA -0.173 4.376 4.550 -0.002 0.000 0.290 453 Y C 2.130 177.834 175.900 -0.327 0.000 1.145 453 Y CA 2.519 60.264 58.100 -0.592 0.000 1.203 453 Y CB -0.431 37.570 38.460 -0.764 0.000 0.984 453 Y HN 0.138 nan 8.280 nan 0.000 0.533 454 K N 0.091 120.334 120.400 -0.261 0.000 2.057 454 K HA -0.173 4.147 4.320 -0.002 0.000 0.207 454 K C 1.852 178.318 176.600 -0.222 0.000 1.049 454 K CA 1.801 57.965 56.287 -0.205 0.000 0.931 454 K CB -0.776 31.669 32.500 -0.092 0.000 0.714 454 K HN 0.442 nan 8.250 nan 0.000 0.440 455 Q N 0.137 119.818 119.800 -0.197 0.000 2.050 455 Q HA -0.068 4.271 4.340 -0.002 0.000 0.202 455 Q C 2.359 178.277 176.000 -0.138 0.000 0.980 455 Q CA 1.563 57.286 55.803 -0.133 0.000 0.840 455 Q CB -0.575 28.099 28.738 -0.106 0.000 0.898 455 Q HN 0.418 nan 8.270 nan 0.000 0.424 456 V N 1.714 121.457 119.914 -0.285 0.000 2.252 456 V HA -0.313 3.806 4.120 -0.002 0.000 0.249 456 V C 2.745 178.714 176.094 -0.209 0.000 1.056 456 V CA 2.736 64.866 62.300 -0.283 0.000 1.022 456 V CB -1.353 30.125 31.823 -0.574 0.000 0.641 456 V HN 0.560 nan 8.190 nan 0.000 0.445 457 E N -0.464 119.463 120.200 -0.455 0.000 2.085 457 E HA -0.350 3.999 4.350 -0.002 0.000 0.194 457 E C 1.970 178.533 176.600 -0.060 0.000 0.994 457 E CA 1.925 58.156 56.400 -0.281 0.000 0.801 457 E CB -0.711 28.779 29.700 -0.350 0.000 0.743 457 E HN 0.824 nan 8.360 nan 0.000 0.453 458 Q N -1.758 118.014 119.800 -0.046 0.000 2.172 458 Q HA 0.055 4.394 4.340 -0.002 0.000 0.200 458 Q C 1.193 177.262 176.000 0.115 0.000 0.964 458 Q CA 0.678 56.495 55.803 0.022 0.000 0.855 458 Q CB -0.257 28.474 28.738 -0.012 0.000 0.918 458 Q HN 0.736 nan 8.270 nan 0.000 0.444 462 F N 3.063 122.924 119.950 -0.147 0.000 2.126 462 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 462 F C 1.956 177.521 175.800 -0.392 0.000 1.096 462 F CA 2.224 60.051 58.000 -0.288 0.000 1.255 462 F CB -0.083 38.676 39.000 -0.402 0.000 0.997 462 F HN 0.444 nan 8.300 nan 0.000 0.479 463 H N 0.815 119.745 119.070 -0.233 0.000 2.536 463 H HA 0.126 4.681 4.556 -0.002 0.000 0.276 463 H C 0.369 175.581 175.328 -0.193 0.000 1.019 463 H CA 0.494 56.364 56.048 -0.296 0.000 1.159 463 H CB -0.289 29.297 29.762 -0.293 0.000 1.373 463 H HN 0.269 nan 8.280 nan 0.000 0.584 464 K N 0.382 120.734 120.400 -0.081 0.000 3.077 464 K HA -0.197 4.122 4.320 -0.002 0.000 0.264 464 K C -0.500 176.105 176.600 0.007 0.000 1.008 464 K CA -0.028 56.232 56.287 -0.045 0.000 0.740 464 K CB -1.517 30.930 32.500 -0.089 0.000 1.273 464 K HN 0.066 nan 8.250 nan 0.000 0.477 465 L N 0.590 121.851 121.223 0.063 0.000 2.461 465 L HA 0.141 4.480 4.340 -0.002 0.000 0.272 465 L C -1.610 175.329 176.870 0.114 0.000 1.197 465 L CA -1.216 53.679 54.840 0.091 0.000 0.836 465 L CB -0.241 41.949 42.059 0.219 0.000 1.105 465 L HN -0.038 nan 8.230 nan 0.000 0.477 466 P HA -0.007 nan 4.420 nan 0.000 0.267 466 P C 0.024 177.417 177.300 0.154 0.000 1.201 466 P CA 0.151 63.315 63.100 0.107 0.000 0.775 466 P CB 0.610 32.366 31.700 0.094 0.000 0.854 467 A N 2.393 125.278 122.820 0.109 0.000 1.908 467 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 467 A C 2.146 179.803 177.584 0.122 0.000 1.181 467 A CA 2.550 54.649 52.037 0.103 0.000 0.627 467 A CB -1.983 17.058 19.000 0.068 0.000 0.818 467 A HN 0.615 nan 8.150 nan 0.000 0.445 468 D N -1.557 118.921 120.400 0.129 0.000 2.117 468 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 468 D C 1.855 178.262 176.300 0.179 0.000 0.987 468 D CA 1.508 55.588 54.000 0.134 0.000 0.829 468 D CB -0.534 40.341 40.800 0.124 0.000 0.961 468 D HN 0.504 nan 8.370 nan 0.000 0.460 469 F N 0.822 120.819 119.950 0.079 0.000 2.259 469 F HA 0.067 4.593 4.527 -0.002 0.000 0.298 469 F C 2.562 178.441 175.800 0.133 0.000 1.088 469 F CA 1.027 59.083 58.000 0.094 0.000 1.358 469 F CB 0.040 39.086 39.000 0.077 0.000 1.040 469 F HN -0.034 nan 8.300 nan 0.000 0.505 470 R N -0.364 120.243 120.500 0.178 0.000 2.096 470 R HA -0.206 4.133 4.340 -0.002 0.000 0.235 470 R C 2.118 178.492 176.300 0.123 0.000 1.127 470 R CA 1.546 57.724 56.100 0.130 0.000 0.968 470 R CB -0.551 29.842 30.300 0.154 0.000 0.861 470 R HN 0.310 nan 8.270 nan 0.000 0.440 471 Q N 1.404 121.270 119.800 0.110 0.000 2.172 471 Q HA -0.108 4.231 4.340 -0.002 0.000 0.200 471 Q C 1.855 177.961 176.000 0.177 0.000 0.964 471 Q CA 1.520 57.410 55.803 0.144 0.000 0.855 471 Q CB 0.060 28.850 28.738 0.087 0.000 0.918 471 Q HN 0.138 nan 8.270 nan 0.000 0.444 472 K N -0.293 120.133 120.400 0.044 0.000 2.057 472 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 472 K C 1.699 178.310 176.600 0.019 0.000 1.049 472 K CA 1.262 57.545 56.287 -0.006 0.000 0.931 472 K CB -0.078 32.322 32.500 -0.167 0.000 0.714 472 K HN 0.241 nan 8.250 nan 0.000 0.440 473 I N 1.067 121.586 120.570 -0.085 0.000 2.226 473 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 473 I C 2.411 178.816 176.117 0.480 0.000 1.100 473 I CA 1.647 63.026 61.300 0.133 0.000 1.374 473 I CB -1.395 36.643 38.000 0.063 0.000 1.057 473 I HN 0.401 nan 8.210 nan 0.000 0.413 474 H N 1.521 120.793 119.070 0.337 0.000 2.319 474 H HA -0.203 4.352 4.556 -0.002 0.000 0.299 474 H C 1.746 177.222 175.328 0.247 0.000 1.092 474 H CA 2.376 58.612 56.048 0.314 0.000 1.302 474 H CB 0.020 29.916 29.762 0.224 0.000 1.373 474 H HN 0.225 nan 8.280 nan 0.000 0.497 475 D N -0.535 120.041 120.400 0.294 0.000 2.144 475 D HA -0.179 4.460 4.640 -0.002 0.000 0.200 475 D C 1.941 178.428 176.300 0.312 0.000 0.978 475 D CA 1.256 55.423 54.000 0.278 0.000 0.833 475 D CB -0.738 40.294 40.800 0.386 0.000 0.961 475 D HN 0.508 nan 8.370 nan 0.000 0.470 476 Y N 0.493 120.920 120.300 0.211 0.000 2.097 476 Y HA -0.324 4.224 4.550 -0.002 0.000 0.282 476 Y C 2.121 178.082 175.900 0.100 0.000 1.152 476 Y CA 1.611 59.797 58.100 0.142 0.000 1.136 476 Y CB -0.711 37.769 38.460 0.033 0.000 0.975 476 Y HN -0.043 nan 8.280 nan 0.000 0.498 477 Y N 1.048 121.416 120.300 0.113 0.000 2.207 477 Y HA -0.247 4.302 4.550 -0.002 0.000 0.287 477 Y C 2.467 178.396 175.900 0.049 0.000 1.156 477 Y CA 2.060 60.251 58.100 0.151 0.000 1.182 477 Y CB -0.293 38.344 38.460 0.294 0.000 0.979 477 Y HN 0.289 nan 8.280 nan 0.000 0.521 478 E N -1.077 119.145 120.200 0.037 0.000 2.051 478 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 478 E C 1.981 178.444 176.600 -0.228 0.000 0.991 478 E CA 1.266 57.584 56.400 -0.138 0.000 0.799 478 E CB -0.366 29.183 29.700 -0.253 0.000 0.748 478 E HN 0.639 nan 8.360 nan 0.000 0.449 479 H N 0.177 119.099 119.070 -0.246 0.000 2.353 479 H HA -0.061 4.495 4.556 -0.001 0.000 0.300 479 H C 2.422 177.564 175.328 -0.310 0.000 1.090 479 H CA 1.575 57.450 56.048 -0.287 0.000 1.327 479 H CB 0.135 29.705 29.762 -0.319 0.000 1.383 479 H HN -0.032 nan 8.280 nan 0.000 0.508 480 R N 0.531 120.774 120.500 -0.427 0.000 2.062 480 R HA -0.102 4.237 4.340 -0.002 0.000 0.229 480 R C 1.395 177.308 176.300 -0.644 0.000 1.128 480 R CA 1.496 57.171 56.100 -0.708 0.000 0.960 480 R CB -0.454 28.967 30.300 -1.465 0.000 0.855 480 R HN 0.235 nan 8.270 nan 0.000 0.432 481 Y N 0.118 120.357 120.300 -0.101 0.000 2.481 481 Y HA 0.326 4.875 4.550 -0.001 0.000 0.258 481 Y C 0.096 175.910 175.900 -0.143 0.000 1.103 481 Y CA -0.027 58.065 58.100 -0.014 0.000 1.287 481 Y CB 0.176 38.727 38.460 0.152 0.000 1.108 481 Y HN 0.077 nan 8.280 nan 0.000 0.529 482 Q N 0.161 119.876 119.800 -0.141 0.000 2.453 482 Q HA -0.254 4.085 4.340 -0.002 0.000 0.294 482 Q C 1.290 177.038 176.000 -0.420 0.000 1.295 482 Q CA 0.642 56.293 55.803 -0.253 0.000 0.853 482 Q CB -1.815 26.828 28.738 -0.158 0.000 1.193 482 Q HN 0.797 nan 8.270 nan 0.000 0.461 483 G N -2.896 105.342 108.800 -0.936 0.000 2.184 483 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.264 483 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.264 483 G C 0.114 174.512 174.900 -0.836 0.000 0.975 483 G CA 0.993 45.327 45.100 -1.276 0.000 0.642 483 G HN 0.890 nan 8.290 nan 0.000 0.536 487 D N 2.137 122.666 120.400 0.215 0.000 2.551 487 D HA 0.287 4.926 4.640 -0.002 0.000 0.223 487 D C 1.227 177.614 176.300 0.145 0.000 1.144 487 D CA 0.955 55.038 54.000 0.137 0.000 1.025 487 D CB 0.764 41.618 40.800 0.090 0.000 1.085 487 D HN 0.812 nan 8.370 nan 0.000 0.506 488 E N 2.782 123.082 120.200 0.167 0.000 2.086 488 E HA -0.265 4.084 4.350 -0.002 0.000 0.200 488 E C 1.436 178.082 176.600 0.078 0.000 1.012 488 E CA 1.720 58.191 56.400 0.118 0.000 0.812 488 E CB -0.531 29.248 29.700 0.132 0.000 0.743 488 E HN 0.532 nan 8.360 nan 0.000 0.453 489 D N 0.217 120.664 120.400 0.080 0.000 2.149 489 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 489 D C 2.486 178.815 176.300 0.047 0.000 0.990 489 D CA 2.191 56.226 54.000 0.059 0.000 0.839 489 D CB -0.233 40.602 40.800 0.059 0.000 0.948 489 D HN 0.607 nan 8.370 nan 0.000 0.460 490 S N 0.514 116.246 115.700 0.053 0.000 2.371 490 S HA -0.083 4.386 4.470 -0.002 0.000 0.224 490 S C 2.300 176.921 174.600 0.036 0.000 1.029 490 S CA 0.390 58.616 58.200 0.043 0.000 0.978 490 S CB -0.567 62.662 63.200 0.049 0.000 0.833 490 S HN 0.216 nan 8.310 nan 0.000 0.466 491 I N 1.705 122.300 120.570 0.041 0.000 2.142 491 I HA -0.135 4.035 4.170 -0.002 0.000 0.240 491 I C 2.458 178.578 176.117 0.005 0.000 1.078 491 I CA 1.311 62.623 61.300 0.021 0.000 1.343 491 I CB -0.466 37.540 38.000 0.010 0.000 1.046 491 I HN 0.267 nan 8.210 nan 0.000 0.405 492 L N 0.445 121.671 121.223 0.005 0.000 2.131 492 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 492 L C 2.562 179.433 176.870 0.002 0.000 1.092 492 L CA 1.342 56.180 54.840 -0.002 0.000 0.759 492 L CB -1.118 40.943 42.059 0.003 0.000 0.903 492 L HN 0.344 nan 8.230 nan 0.000 0.435 493 G N -0.288 108.518 108.800 0.011 0.000 2.534 493 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.217 493 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.217 493 G C 1.347 176.251 174.900 0.007 0.000 1.128 493 G CA 0.189 45.296 45.100 0.011 0.000 0.784 493 G HN 0.462 nan 8.290 nan 0.000 0.542 494 E N -0.374 119.829 120.200 0.005 0.000 2.442 494 E HA 0.173 4.522 4.350 -0.002 0.000 0.195 494 E C 1.042 177.640 176.600 -0.004 0.000 1.030 494 E CA -0.273 56.128 56.400 0.003 0.000 0.869 494 E CB 0.212 29.914 29.700 0.004 0.000 0.857 494 E HN 0.378 nan 8.360 nan 0.000 0.505 495 L N 1.044 122.262 121.223 -0.008 0.000 2.855 495 L HA 0.238 4.578 4.340 -0.002 0.000 0.204 495 L C 0.752 177.615 176.870 -0.011 0.000 1.206 495 L CA -0.692 54.139 54.840 -0.014 0.000 0.942 495 L CB 0.108 42.154 42.059 -0.021 0.000 1.832 495 L HN 0.093 nan 8.230 nan 0.000 0.522 496 N N -1.819 116.872 118.700 -0.015 0.000 2.545 496 N HA 0.270 5.009 4.740 -0.002 0.000 0.289 496 N C 0.581 176.083 175.510 -0.014 0.000 1.279 496 N CA -0.307 52.736 53.050 -0.012 0.000 0.824 496 N CB 1.806 40.286 38.487 -0.012 0.000 1.395 496 N HN 0.511 nan 8.380 nan 0.000 0.526 497 G N 0.336 109.129 108.800 -0.012 0.000 2.491 497 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.218 497 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.218 497 G C -0.844 174.045 174.900 -0.018 0.000 1.180 497 G CA 1.103 46.196 45.100 -0.013 0.000 0.774 497 G HN 0.504 nan 8.290 nan 0.000 0.562 498 P HA -0.062 nan 4.420 nan 0.000 0.215 498 P C 2.077 179.360 177.300 -0.029 0.000 1.157 498 P CA 0.795 63.882 63.100 -0.021 0.000 0.868 498 P CB -0.133 31.555 31.700 -0.019 0.000 0.788 499 L N -1.258 119.947 121.223 -0.030 0.000 2.056 499 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 499 L C 2.791 179.637 176.870 -0.039 0.000 1.078 499 L CA 1.384 56.201 54.840 -0.038 0.000 0.749 499 L CB -0.590 41.446 42.059 -0.038 0.000 0.901 499 L HN -0.122 nan 8.230 nan 0.000 0.433 500 R N 0.416 120.897 120.500 -0.033 0.000 2.081 500 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 500 R C 2.140 178.417 176.300 -0.039 0.000 1.131 500 R CA 1.498 57.578 56.100 -0.032 0.000 0.960 500 R CB -0.015 30.271 30.300 -0.024 0.000 0.856 500 R HN 0.416 nan 8.270 nan 0.000 0.436 501 E N -0.153 120.023 120.200 -0.040 0.000 2.106 501 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 501 E C 1.829 178.400 176.600 -0.047 0.000 0.984 501 E CA 1.062 57.432 56.400 -0.050 0.000 0.806 501 E CB -0.001 29.672 29.700 -0.045 0.000 0.750 501 E HN 0.454 nan 8.360 nan 0.000 0.458 502 E N 0.821 120.998 120.200 -0.038 0.000 2.106 502 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 502 E C 2.069 178.665 176.600 -0.005 0.000 0.984 502 E CA 0.587 56.971 56.400 -0.027 0.000 0.806 502 E CB 0.076 29.750 29.700 -0.043 0.000 0.750 502 E HN 0.210 nan 8.360 nan 0.000 0.458 503 I N 0.179 120.736 120.570 -0.022 0.000 2.179 503 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 503 I C 2.503 178.632 176.117 0.021 0.000 1.088 503 I CA 0.645 61.945 61.300 -0.001 0.000 1.357 503 I CB -0.208 37.772 38.000 -0.034 0.000 1.051 503 I HN 0.100 nan 8.210 nan 0.000 0.409 504 V N 1.198 121.093 119.914 -0.031 0.000 2.427 504 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 504 V C 2.160 178.186 176.094 -0.112 0.000 1.051 504 V CA 1.973 64.228 62.300 -0.076 0.000 1.048 504 V CB -0.586 31.173 31.823 -0.107 0.000 0.666 504 V HN 0.438 nan 8.190 nan 0.000 0.456 505 N N -0.675 117.974 118.700 -0.086 0.000 2.244 505 N HA -0.153 4.586 4.740 -0.002 0.000 0.183 505 N C 1.721 177.198 175.510 -0.054 0.000 1.016 505 N CA 1.850 54.836 53.050 -0.105 0.000 0.866 505 N CB -0.230 38.214 38.487 -0.072 0.000 0.980 505 N HN 0.613 nan 8.380 nan 0.000 0.430 506 F N 2.400 122.278 119.950 -0.121 0.000 2.149 506 F HA 0.028 4.554 4.527 -0.001 0.000 0.294 506 F C 1.930 177.667 175.800 -0.106 0.000 1.095 506 F CA 0.983 58.923 58.000 -0.101 0.000 1.276 506 F CB -0.324 38.624 39.000 -0.086 0.000 1.023 506 F HN -0.075 nan 8.300 nan 0.000 0.480 507 N N -0.386 118.302 118.700 -0.020 0.000 2.364 507 N HA -0.160 4.580 4.740 -0.002 0.000 0.183 507 N C 1.330 176.721 175.510 -0.198 0.000 1.022 507 N CA 1.361 54.342 53.050 -0.116 0.000 0.883 507 N CB -0.781 37.682 38.487 -0.039 0.000 0.965 507 N HN 0.293 nan 8.380 nan 0.000 0.438 508 C N -0.393 118.763 119.300 -0.240 0.000 2.974 508 C HA 0.316 4.775 4.460 -0.002 0.000 0.282 508 C C 2.473 177.305 174.990 -0.263 0.000 1.292 508 C CA -0.307 58.530 59.018 -0.302 0.000 1.710 508 C CB -1.214 26.249 27.740 -0.461 0.000 2.036 508 C HN 0.501 nan 8.230 nan 0.000 0.629 509 R N 2.043 122.376 120.500 -0.277 0.000 2.119 509 R HA -0.244 4.095 4.340 -0.002 0.000 0.246 509 R C 1.949 178.151 176.300 -0.163 0.000 1.146 509 R CA 2.494 58.451 56.100 -0.239 0.000 0.962 509 R CB -0.787 29.306 30.300 -0.343 0.000 0.863 509 R HN 0.550 nan 8.270 nan 0.000 0.442 510 K N 0.684 120.991 120.400 -0.154 0.000 2.009 510 K HA -0.006 4.313 4.320 -0.002 0.000 0.210 510 K C 2.071 178.667 176.600 -0.006 0.000 1.049 510 K CA 1.758 58.003 56.287 -0.069 0.000 0.929 510 K CB -0.618 31.852 32.500 -0.050 0.000 0.714 510 K HN 0.352 nan 8.250 nan 0.000 0.440 511 L N 0.610 121.831 121.223 -0.004 0.000 1.989 511 L HA -0.183 4.156 4.340 -0.002 0.000 0.211 511 L C 2.136 179.042 176.870 0.060 0.000 1.071 511 L CA 1.947 56.818 54.840 0.053 0.000 0.749 511 L CB -0.660 41.365 42.059 -0.057 0.000 0.890 511 L HN 0.151 nan 8.230 nan 0.000 0.431 512 V N 0.600 120.490 119.914 -0.040 0.000 2.282 512 V HA -0.316 3.803 4.120 -0.002 0.000 0.249 512 V C 2.936 179.077 176.094 0.079 0.000 1.057 512 V CA 1.815 64.128 62.300 0.021 0.000 1.032 512 V CB -1.206 30.552 31.823 -0.108 0.000 0.645 512 V HN 0.615 nan 8.190 nan 0.000 0.447 513 A N 0.435 123.271 122.820 0.026 0.000 1.972 513 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 513 A C 1.799 179.417 177.584 0.058 0.000 1.169 513 A CA 1.447 53.502 52.037 0.031 0.000 0.635 513 A CB -0.534 18.467 19.000 0.001 0.000 0.810 513 A HN 0.699 nan 8.150 nan 0.000 0.446 517 L N -0.258 120.911 121.223 -0.090 0.000 1.978 517 L HA -0.136 4.203 4.340 -0.002 0.000 0.218 517 L C 1.915 178.701 176.870 -0.140 0.000 1.075 517 L CA 2.197 56.905 54.840 -0.219 0.000 0.767 517 L CB -0.863 40.930 42.059 -0.444 0.000 0.890 517 L HN -0.012 nan 8.230 nan 0.000 0.434 518 F N -0.315 119.674 119.950 0.064 0.000 2.219 518 F HA 0.174 4.700 4.527 -0.001 0.000 0.294 518 F C 2.527 178.333 175.800 0.010 0.000 1.086 518 F CA 0.733 58.747 58.000 0.024 0.000 1.330 518 F CB -1.602 37.352 39.000 -0.077 0.000 1.047 518 F HN 0.183 nan 8.300 nan 0.000 0.495 519 A N 0.594 123.522 122.820 0.180 0.000 1.917 519 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 519 A C 1.628 179.254 177.584 0.069 0.000 1.182 519 A CA 2.191 54.287 52.037 0.098 0.000 0.633 519 A CB -1.216 17.824 19.000 0.067 0.000 0.819 519 A HN 0.567 nan 8.150 nan 0.000 0.448 520 N N -0.740 117.995 118.700 0.059 0.000 2.276 520 N HA 0.429 5.168 4.740 -0.002 0.000 0.212 520 N C 0.121 175.655 175.510 0.040 0.000 1.127 520 N CA 0.025 53.097 53.050 0.036 0.000 0.834 520 N CB 0.380 38.875 38.487 0.013 0.000 1.014 520 N HN 0.511 nan 8.380 nan 0.000 0.491 521 A N 0.440 123.310 122.820 0.084 0.000 2.263 521 A HA 0.241 4.560 4.320 -0.002 0.000 0.318 521 A C -0.383 177.254 177.584 0.088 0.000 1.111 521 A CA -0.575 51.519 52.037 0.096 0.000 0.901 521 A CB 0.589 19.734 19.000 0.242 0.000 1.280 521 A HN 0.099 nan 8.150 nan 0.000 0.503 522 D N -0.047 120.394 120.400 0.069 0.000 2.434 522 D HA 0.152 4.791 4.640 -0.002 0.000 0.252 522 D C -1.640 174.689 176.300 0.047 0.000 1.185 522 D CA -1.374 52.657 54.000 0.053 0.000 0.886 522 D CB 0.999 41.828 40.800 0.047 0.000 1.148 522 D HN 0.039 nan 8.370 nan 0.000 0.483 523 P HA -0.137 nan 4.420 nan 0.000 0.216 523 P C 0.673 177.949 177.300 -0.040 0.000 1.150 523 P CA 1.354 64.449 63.100 -0.009 0.000 0.843 523 P CB 0.156 31.855 31.700 -0.002 0.000 0.787 524 N N -1.988 116.712 118.700 -0.001 0.000 2.244 524 N HA -0.149 4.590 4.740 -0.002 0.000 0.183 524 N C 1.516 176.954 175.510 -0.120 0.000 1.016 524 N CA 0.360 53.426 53.050 0.025 0.000 0.866 524 N CB -0.481 38.116 38.487 0.182 0.000 0.980 524 N HN 0.086 nan 8.380 nan 0.000 0.430 525 F N 1.983 121.605 119.950 -0.546 0.000 2.084 525 F HA -0.101 4.425 4.527 -0.002 0.000 0.296 525 F C 2.025 177.611 175.800 -0.358 0.000 1.111 525 F CA 0.900 58.338 58.000 -0.937 0.000 1.224 525 F CB -0.658 37.786 39.000 -0.927 0.000 0.991 525 F HN -0.252 nan 8.300 nan 0.000 0.471 526 V N 0.320 119.975 119.914 -0.432 0.000 2.282 526 V HA -0.371 3.748 4.120 -0.002 0.000 0.249 526 V C 2.383 178.148 176.094 -0.548 0.000 1.057 526 V CA 2.533 64.515 62.300 -0.530 0.000 1.032 526 V CB -1.371 30.289 31.823 -0.271 0.000 0.645 526 V HN 0.473 nan 8.190 nan 0.000 0.447 527 T N -0.089 114.262 114.554 -0.339 0.000 2.708 527 T HA 0.018 4.367 4.350 -0.002 0.000 0.266 527 T C 1.145 175.700 174.700 -0.242 0.000 1.037 527 T CA 1.014 62.961 62.100 -0.255 0.000 1.146 527 T CB -0.321 68.464 68.868 -0.138 0.000 0.865 527 T HN 0.634 nan 8.240 nan 0.000 0.435 531 T N 0.383 114.821 114.554 -0.194 0.000 2.833 531 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 531 T C 1.525 176.192 174.700 -0.054 0.000 1.054 531 T CA 1.260 63.298 62.100 -0.103 0.000 1.135 531 T CB -0.041 68.780 68.868 -0.078 0.000 0.869 531 T HN 0.079 nan 8.240 nan 0.000 0.466 532 K N 0.711 121.076 120.400 -0.058 0.000 2.400 532 K HA 0.233 4.552 4.320 -0.002 0.000 0.194 532 K C 0.745 177.365 176.600 0.032 0.000 1.033 532 K CA 0.040 56.325 56.287 -0.003 0.000 1.021 532 K CB -0.184 32.321 32.500 0.009 0.000 0.808 532 K HN 0.394 nan 8.250 nan 0.000 0.505 533 L N 1.856 123.090 121.223 0.018 0.000 2.439 533 L HA 0.126 4.465 4.340 -0.002 0.000 0.269 533 L C 0.618 177.612 176.870 0.207 0.000 1.179 533 L CA -0.016 54.895 54.840 0.119 0.000 0.828 533 L CB 0.107 42.206 42.059 0.066 0.000 1.106 533 L HN -0.020 nan 8.230 nan 0.000 0.467 534 K N 3.317 123.874 120.400 0.262 0.000 2.450 534 K HA 0.383 4.702 4.320 -0.002 0.000 0.257 534 K C -1.010 175.767 176.600 0.295 0.000 0.953 534 K CA -0.643 55.790 56.287 0.243 0.000 0.844 534 K CB 1.281 33.870 32.500 0.148 0.000 1.103 534 K HN 0.384 nan 8.250 nan 0.000 0.429 535 F N 2.504 122.518 119.950 0.107 0.000 2.495 535 F HA 0.357 4.883 4.527 -0.001 0.000 0.365 535 F C 0.241 175.998 175.800 -0.071 0.000 1.090 535 F CA -0.022 57.894 58.000 -0.140 0.000 1.235 535 F CB 0.638 39.533 39.000 -0.175 0.000 1.119 535 F HN 0.690 nan 8.300 nan 0.000 0.562 536 E N 4.032 123.755 120.200 -0.794 0.000 2.331 536 E HA 0.487 4.836 4.350 -0.002 0.000 0.275 536 E C -1.561 174.617 176.600 -0.703 0.000 0.895 536 E CA -1.049 55.007 56.400 -0.574 0.000 0.753 536 E CB 2.695 32.354 29.700 -0.069 0.000 1.216 536 E HN 0.321 nan 8.360 nan 0.000 0.434 537 V N 3.236 122.802 119.914 -0.579 0.000 2.448 537 V HA 0.474 4.593 4.120 -0.002 0.000 0.295 537 V C -1.040 174.894 176.094 -0.267 0.000 1.025 537 V CA -0.554 61.554 62.300 -0.321 0.000 0.859 537 V CB 0.699 32.342 31.823 -0.299 0.000 0.988 537 V HN 0.513 nan 8.190 nan 0.000 0.431 538 F N 2.305 122.227 119.950 -0.046 0.000 2.538 538 F HA 0.604 5.131 4.527 -0.001 0.000 0.325 538 F C 0.430 176.104 175.800 -0.209 0.000 1.066 538 F CA -0.611 57.341 58.000 -0.079 0.000 0.946 538 F CB 1.892 40.827 39.000 -0.108 0.000 1.199 538 F HN 0.371 nan 8.300 nan 0.000 0.473 539 Q N 2.100 121.818 119.800 -0.136 0.000 2.226 539 Q HA 0.395 4.734 4.340 -0.002 0.000 0.256 539 Q C -2.508 173.269 176.000 -0.372 0.000 0.962 539 Q CA -2.212 53.263 55.803 -0.547 0.000 0.887 539 Q CB 1.382 29.850 28.738 -0.450 0.000 1.282 539 Q HN 0.211 nan 8.270 nan 0.000 0.449 540 P HA -0.139 nan 4.420 nan 0.000 0.260 540 P C 0.432 177.627 177.300 -0.175 0.000 1.172 540 P CA 1.609 64.555 63.100 -0.256 0.000 0.760 540 P CB 0.214 31.788 31.700 -0.210 0.000 0.773 541 G N 2.357 111.055 108.800 -0.170 0.000 2.241 541 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.244 541 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.244 541 G C 0.014 174.819 174.900 -0.159 0.000 0.998 541 G CA -0.274 44.731 45.100 -0.158 0.000 0.621 541 G HN 0.496 nan 8.290 nan 0.000 0.519 542 D N 0.167 120.504 120.400 -0.106 0.000 2.455 542 D HA 0.339 4.978 4.640 -0.002 0.000 0.241 542 D C 0.054 176.291 176.300 -0.105 0.000 1.138 542 D CA 0.301 54.300 54.000 -0.002 0.000 0.877 542 D CB 0.224 41.106 40.800 0.138 0.000 1.187 542 D HN 0.260 nan 8.370 nan 0.000 0.451 543 Y N 2.029 122.310 120.300 -0.031 0.000 2.477 543 Y HA 0.156 4.705 4.550 -0.002 0.000 0.349 543 Y C 1.376 177.210 175.900 -0.110 0.000 0.977 543 Y CA -0.300 57.750 58.100 -0.083 0.000 1.214 543 Y CB 0.431 38.863 38.460 -0.046 0.000 1.124 543 Y HN 0.353 nan 8.280 nan 0.000 0.521 544 I N 3.027 123.477 120.570 -0.199 0.000 2.400 544 I HA -0.065 4.104 4.170 -0.002 0.000 0.248 544 I C 0.265 176.280 176.117 -0.171 0.000 1.109 544 I CA 1.061 62.094 61.300 -0.445 0.000 1.425 544 I CB 0.196 37.669 38.000 -0.878 0.000 1.094 544 I HN 0.360 nan 8.210 nan 0.000 0.425 545 I N 0.317 120.844 120.570 -0.073 0.000 2.619 545 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 545 I C -0.537 175.635 176.117 0.091 0.000 1.100 545 I CA -0.608 60.717 61.300 0.042 0.000 1.043 545 I CB 2.297 40.336 38.000 0.064 0.000 1.239 545 I HN -0.041 nan 8.210 nan 0.000 0.420 546 R N 3.840 124.385 120.500 0.075 0.000 2.445 546 R HA 0.323 4.662 4.340 -0.002 0.000 0.308 546 R C -0.411 175.902 176.300 0.022 0.000 0.961 546 R CA -0.769 55.356 56.100 0.042 0.000 0.862 546 R CB 2.102 32.373 30.300 -0.049 0.000 1.144 546 R HN 0.568 nan 8.270 nan 0.000 0.447 547 E N 0.923 121.135 120.200 0.020 0.000 2.437 547 E HA 0.019 4.368 4.350 -0.002 0.000 0.263 547 E C 0.681 177.281 176.600 -0.001 0.000 1.030 547 E CA 1.217 57.623 56.400 0.011 0.000 0.934 547 E CB 0.433 30.139 29.700 0.009 0.000 0.943 547 E HN 0.778 nan 8.360 nan 0.000 0.444 548 G N 2.884 111.686 108.800 0.003 0.000 2.234 548 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 548 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 548 G C 0.413 175.313 174.900 0.000 0.000 0.987 548 G CA 0.676 45.775 45.100 -0.001 0.000 0.625 548 G HN 0.833 nan 8.290 nan 0.000 0.532 549 T N -0.814 113.742 114.554 0.004 0.000 2.847 549 T HA 0.684 5.033 4.350 -0.002 0.000 0.279 549 T C 0.720 175.429 174.700 0.014 0.000 0.984 549 T CA -0.663 61.442 62.100 0.007 0.000 0.988 549 T CB 1.660 70.535 68.868 0.011 0.000 1.040 549 T HN 0.499 nan 8.240 nan 0.000 0.528 550 I N 1.677 122.256 120.570 0.014 0.000 2.452 550 I HA 0.345 4.514 4.170 -0.002 0.000 0.287 550 I C 1.218 177.346 176.117 0.019 0.000 1.079 550 I CA -0.255 61.053 61.300 0.013 0.000 1.387 550 I CB 0.304 38.310 38.000 0.011 0.000 1.404 550 I HN 0.880 nan 8.210 nan 0.000 0.522 551 G N 3.912 112.721 108.800 0.014 0.000 2.338 551 G HA2 0.514 4.473 3.960 -0.002 0.000 0.298 551 G HA3 0.514 4.473 3.960 -0.002 0.000 0.298 551 G C 0.257 175.149 174.900 -0.013 0.000 1.140 551 G CA -0.358 44.751 45.100 0.015 0.000 0.860 551 G HN 0.727 nan 8.290 nan 0.000 0.470 552 K N -0.561 119.830 120.400 -0.015 0.000 2.501 552 K HA 0.735 5.054 4.320 -0.002 0.000 0.204 552 K C 0.601 177.150 176.600 -0.085 0.000 1.067 552 K CA 0.933 57.196 56.287 -0.040 0.000 1.060 552 K CB -0.063 32.430 32.500 -0.011 0.000 0.873 552 K HN 1.218 nan 8.250 nan 0.000 0.540 556 F N 3.380 123.393 119.950 0.105 0.000 2.427 556 F HA 0.605 5.132 4.527 -0.001 0.000 0.346 556 F C 0.108 176.092 175.800 0.308 0.000 1.120 556 F CA -0.762 57.394 58.000 0.259 0.000 1.033 556 F CB 1.146 40.351 39.000 0.341 0.000 1.126 556 F HN 0.230 nan 8.300 nan 0.000 0.462 557 I N 3.633 124.465 120.570 0.437 0.000 2.322 557 I HA 0.194 4.363 4.170 -0.002 0.000 0.292 557 I C 1.140 177.492 176.117 0.391 0.000 1.060 557 I CA 0.169 61.695 61.300 0.376 0.000 1.309 557 I CB 1.156 39.339 38.000 0.304 0.000 1.415 557 I HN 0.905 nan 8.210 nan 0.000 0.492 558 Q N 4.881 124.936 119.800 0.424 0.000 2.062 558 Q HA -0.058 4.281 4.340 -0.002 0.000 0.196 558 Q C 0.512 176.738 176.000 0.377 0.000 0.967 558 Q CA 1.463 57.518 55.803 0.420 0.000 0.832 558 Q CB 0.012 29.049 28.738 0.498 0.000 0.899 558 Q HN 0.784 nan 8.270 nan 0.000 0.442 559 H N -3.039 116.162 119.070 0.218 0.000 3.086 559 H HA 0.543 5.098 4.556 -0.001 0.000 0.353 559 H C -0.270 175.152 175.328 0.156 0.000 1.134 559 H CA 0.205 56.352 56.048 0.165 0.000 1.248 559 H CB 1.517 31.366 29.762 0.145 0.000 1.878 559 H HN 0.824 nan 8.280 nan 0.000 0.527 560 G N 1.015 109.587 108.800 -0.381 0.000 2.353 560 G HA2 0.305 4.264 3.960 -0.002 0.000 0.424 560 G HA3 0.305 4.264 3.960 -0.002 0.000 0.424 560 G C -2.082 172.740 174.900 -0.130 0.000 1.320 560 G CA -0.338 44.611 45.100 -0.251 0.000 0.995 560 G HN 0.721 nan 8.290 nan 0.000 0.580 561 V N 0.180 120.031 119.914 -0.104 0.000 2.638 561 V HA 0.778 4.897 4.120 -0.002 0.000 0.306 561 V C 0.472 176.492 176.094 -0.123 0.000 1.052 561 V CA -0.182 62.063 62.300 -0.091 0.000 0.885 561 V CB 1.385 33.156 31.823 -0.087 0.000 0.999 561 V HN 1.797 nan 8.190 nan 0.000 0.424 562 V N 1.516 121.337 119.914 -0.154 0.000 2.864 562 V HA 0.833 4.952 4.120 -0.002 0.000 0.314 562 V C -0.194 175.743 176.094 -0.261 0.000 1.073 562 V CA -0.449 61.692 62.300 -0.264 0.000 0.956 562 V CB 2.185 33.747 31.823 -0.434 0.000 1.023 562 V HN 0.710 nan 8.190 nan 0.000 0.435 563 S N 2.125 117.652 115.700 -0.289 0.000 2.449 563 S HA 0.673 5.142 4.470 -0.002 0.000 0.310 563 S C -0.436 174.001 174.600 -0.271 0.000 1.096 563 S CA -0.472 57.585 58.200 -0.237 0.000 1.095 563 S CB 1.464 64.544 63.200 -0.199 0.000 1.007 563 S HN 0.767 nan 8.310 nan 0.000 0.474 564 V N 4.176 123.956 119.914 -0.223 0.000 2.364 564 V HA 0.702 4.821 4.120 -0.002 0.000 0.272 564 V C 0.252 176.268 176.094 -0.130 0.000 1.036 564 V CA -0.470 61.709 62.300 -0.201 0.000 0.880 564 V CB 0.651 32.370 31.823 -0.173 0.000 0.991 564 V HN 0.772 nan 8.190 nan 0.000 0.460 565 L N 3.976 125.134 121.223 -0.109 0.000 2.381 565 L HA 0.969 5.308 4.340 -0.002 0.000 0.274 565 L C 0.130 176.978 176.870 -0.036 0.000 0.988 565 L CA -0.426 54.374 54.840 -0.065 0.000 0.824 565 L CB 1.380 43.405 42.059 -0.057 0.000 1.263 565 L HN 0.717 nan 8.230 nan 0.000 0.410 574 L N 1.330 122.499 121.223 -0.090 0.000 2.401 574 L HA 0.838 5.177 4.340 -0.002 0.000 0.266 574 L C 0.032 176.896 176.870 -0.010 0.000 0.991 574 L CA -1.044 53.772 54.840 -0.040 0.000 0.818 574 L CB 2.614 44.660 42.059 -0.021 0.000 1.321 574 L HN 0.871 nan 8.230 nan 0.000 0.413 575 S N -0.648 115.068 115.700 0.026 0.000 2.971 575 S HA 0.356 4.826 4.470 -0.002 0.000 0.320 575 S C -1.538 173.123 174.600 0.101 0.000 1.111 575 S CA -0.862 57.365 58.200 0.045 0.000 0.870 575 S CB 1.239 64.452 63.200 0.021 0.000 1.331 575 S HN 0.627 nan 8.310 nan 0.000 0.635 576 D N 1.282 121.751 120.400 0.116 0.000 2.752 576 D HA 0.347 4.986 4.640 -0.002 0.000 0.225 576 D C 1.179 177.574 176.300 0.158 0.000 1.104 576 D CA 2.203 56.307 54.000 0.172 0.000 0.832 576 D CB -0.276 40.640 40.800 0.193 0.000 1.161 576 D HN 0.931 nan 8.370 nan 0.000 0.505 577 G N 1.215 110.137 108.800 0.203 0.000 2.199 577 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 577 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 577 G C 0.520 175.529 174.900 0.182 0.000 0.982 577 G CA 0.400 45.614 45.100 0.190 0.000 0.632 577 G HN 0.583 nan 8.290 nan 0.000 0.529 578 S N -0.349 115.453 115.700 0.169 0.000 2.690 578 S HA 0.832 5.301 4.470 -0.002 0.000 0.291 578 S C -0.383 174.343 174.600 0.210 0.000 1.138 578 S CA -0.076 58.176 58.200 0.086 0.000 1.013 578 S CB 1.275 64.498 63.200 0.038 0.000 1.053 578 S HN 0.998 nan 8.310 nan 0.000 0.539 579 Y N -0.318 120.058 120.300 0.126 0.000 2.605 579 Y HA 0.885 5.434 4.550 -0.001 0.000 0.343 579 Y C -0.944 174.984 175.900 0.046 0.000 1.036 579 Y CA -2.097 55.969 58.100 -0.056 0.000 1.065 579 Y CB 0.617 38.871 38.460 -0.343 0.000 1.288 579 Y HN 0.663 nan 8.280 nan 0.000 0.481 580 F N -2.304 117.755 119.950 0.181 0.000 2.686 580 F HA 0.763 5.290 4.527 -0.001 0.000 0.311 580 F C 0.426 176.279 175.800 0.089 0.000 1.128 580 F CA -1.280 56.790 58.000 0.117 0.000 0.946 580 F CB 1.621 40.638 39.000 0.028 0.000 1.336 580 F HN 1.101 nan 8.300 nan 0.000 0.457 581 G N 0.472 109.450 108.800 0.296 0.000 2.157 581 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.248 581 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.248 581 G C 0.770 175.639 174.900 -0.051 0.000 0.979 581 G CA 0.406 45.593 45.100 0.144 0.000 0.650 581 G HN 1.134 nan 8.290 nan 0.000 0.529 582 E N 0.887 121.068 120.200 -0.032 0.000 2.208 582 E HA 0.008 4.357 4.350 -0.002 0.000 0.193 582 E C 2.451 178.991 176.600 -0.099 0.000 0.988 582 E CA 0.897 57.206 56.400 -0.152 0.000 0.828 582 E CB -0.353 29.381 29.700 0.056 0.000 0.763 582 E HN 0.599 nan 8.360 nan 0.000 0.478 583 I N 1.007 121.579 120.570 0.004 0.000 2.163 583 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 583 I C 2.462 178.563 176.117 -0.025 0.000 1.085 583 I CA 1.369 62.677 61.300 0.014 0.000 1.347 583 I CB -0.496 37.527 38.000 0.039 0.000 1.044 583 I HN 0.187 nan 8.210 nan 0.000 0.408 584 C N 0.386 119.662 119.300 -0.040 0.000 2.432 584 C HA -0.076 4.383 4.460 -0.002 0.000 0.280 584 C C 2.594 177.528 174.990 -0.094 0.000 1.353 584 C CA 0.274 59.264 59.018 -0.047 0.000 1.766 584 C CB -0.920 26.803 27.740 -0.027 0.000 1.924 584 C HN 0.422 nan 8.230 nan 0.000 0.509 585 L N -0.020 121.082 121.223 -0.201 0.000 2.217 585 L HA -0.018 4.322 4.340 -0.002 0.000 0.211 585 L C 2.212 178.986 176.870 -0.160 0.000 1.107 585 L CA 1.596 56.253 54.840 -0.304 0.000 0.783 585 L CB -0.514 41.075 42.059 -0.782 0.000 0.919 585 L HN 0.328 nan 8.230 nan 0.000 0.442 586 L N -1.786 119.380 121.223 -0.095 0.000 2.253 586 L HA -0.026 4.313 4.340 -0.002 0.000 0.205 586 L C 2.339 179.231 176.870 0.037 0.000 1.078 586 L CA 1.268 56.128 54.840 0.032 0.000 0.805 586 L CB -0.552 41.548 42.059 0.069 0.000 0.963 586 L HN 0.372 nan 8.230 nan 0.000 0.459 587 T N -4.055 110.508 114.554 0.014 0.000 3.040 587 T HA 0.063 4.412 4.350 -0.002 0.000 0.252 587 T C 1.156 175.864 174.700 0.013 0.000 1.064 587 T CA -0.167 61.945 62.100 0.019 0.000 1.110 587 T CB 0.112 68.990 68.868 0.017 0.000 0.921 587 T HN 0.208 nan 8.240 nan 0.000 0.480 588 R N 0.630 121.130 120.500 0.001 0.000 3.776 588 R HA -0.115 4.224 4.340 -0.002 0.000 0.312 588 R C 0.771 177.073 176.300 0.004 0.000 1.181 588 R CA 0.193 56.294 56.100 0.001 0.000 0.836 588 R CB -2.114 28.193 30.300 0.012 0.000 1.324 588 R HN 0.664 nan 8.270 nan 0.000 0.501 589 G N -0.002 108.800 108.800 0.004 0.000 2.849 589 G HA2 0.571 4.530 3.960 -0.002 0.000 0.174 589 G HA3 0.571 4.530 3.960 -0.002 0.000 0.174 589 G C -0.315 174.589 174.900 0.006 0.000 1.370 589 G CA -0.634 44.469 45.100 0.006 0.000 1.040 589 G HN -0.046 nan 8.290 nan 0.000 0.582 590 R N 0.034 120.539 120.500 0.008 0.000 2.598 590 R HA 0.417 4.756 4.340 -0.002 0.000 0.279 590 R C -0.112 176.196 176.300 0.013 0.000 0.984 590 R CA -0.953 55.153 56.100 0.010 0.000 0.999 590 R CB 0.784 31.088 30.300 0.007 0.000 1.114 590 R HN 0.360 nan 8.270 nan 0.000 0.493 591 R N 1.209 121.721 120.500 0.019 0.000 2.538 591 R HA -0.021 4.318 4.340 -0.002 0.000 0.282 591 R C 0.929 177.240 176.300 0.019 0.000 1.009 591 R CA 0.378 56.494 56.100 0.026 0.000 1.063 591 R CB -0.189 30.133 30.300 0.036 0.000 0.945 591 R HN 0.783 nan 8.270 nan 0.000 0.414 592 T N -1.236 113.331 114.554 0.021 0.000 3.113 592 T HA 0.322 4.671 4.350 -0.002 0.000 0.256 592 T C 0.689 175.393 174.700 0.007 0.000 1.131 592 T CA 0.456 62.565 62.100 0.014 0.000 1.074 592 T CB 0.257 69.135 68.868 0.016 0.000 0.944 592 T HN 0.656 nan 8.240 nan 0.000 0.516 593 A N 0.047 122.872 122.820 0.008 0.000 2.566 593 A HA 0.663 4.982 4.320 -0.002 0.000 0.290 593 A C -0.798 176.784 177.584 -0.003 0.000 1.071 593 A CA -0.888 51.146 52.037 -0.005 0.000 0.658 593 A CB 0.765 19.751 19.000 -0.024 0.000 1.285 593 A HN 0.159 nan 8.150 nan 0.000 0.427 594 S N -0.633 115.065 115.700 -0.003 0.000 2.578 594 S HA 0.672 5.141 4.470 -0.002 0.000 0.283 594 S C -0.675 173.868 174.600 -0.095 0.000 1.195 594 S CA -0.443 57.772 58.200 0.024 0.000 1.050 594 S CB 1.410 64.699 63.200 0.149 0.000 1.012 594 S HN 1.016 nan 8.310 nan 0.000 0.511 595 V N 3.450 123.265 119.914 -0.165 0.000 2.447 595 V HA 0.457 4.576 4.120 -0.002 0.000 0.292 595 V C -0.272 175.564 176.094 -0.430 0.000 1.021 595 V CA -0.727 61.339 62.300 -0.390 0.000 0.850 595 V CB 1.347 32.773 31.823 -0.662 0.000 1.005 595 V HN 0.747 nan 8.190 nan 0.000 0.426 596 R N 2.566 122.783 120.500 -0.471 0.000 2.604 596 R HA 0.821 5.160 4.340 -0.002 0.000 0.287 596 R C -0.054 176.000 176.300 -0.409 0.000 0.970 596 R CA -0.630 55.158 56.100 -0.520 0.000 0.946 596 R CB 2.179 32.097 30.300 -0.638 0.000 1.127 596 R HN 0.790 nan 8.270 nan 0.000 0.473 597 A N 1.447 124.060 122.820 -0.344 0.000 2.409 597 A HA 0.070 4.389 4.320 -0.002 0.000 0.262 597 A C 0.215 177.668 177.584 -0.219 0.000 1.113 597 A CA -0.253 51.632 52.037 -0.253 0.000 0.790 597 A CB 0.252 19.147 19.000 -0.174 0.000 1.046 597 A HN 0.819 nan 8.150 nan 0.000 0.496 598 D N 0.530 120.821 120.400 -0.182 0.000 2.262 598 D HA 0.011 4.650 4.640 -0.002 0.000 0.212 598 D C 1.038 177.271 176.300 -0.111 0.000 0.964 598 D CA 1.942 55.855 54.000 -0.145 0.000 0.875 598 D CB 0.491 41.215 40.800 -0.126 0.000 0.996 598 D HN 0.759 nan 8.370 nan 0.000 0.497 599 T N -3.048 111.448 114.554 -0.097 0.000 2.724 599 T HA 0.338 4.687 4.350 -0.002 0.000 0.274 599 T C -0.189 174.476 174.700 -0.057 0.000 0.984 599 T CA -0.803 61.269 62.100 -0.047 0.000 1.024 599 T CB 0.786 69.644 68.868 -0.016 0.000 1.320 599 T HN -0.167 nan 8.240 nan 0.000 0.555 600 Y N -0.406 119.857 120.300 -0.062 0.000 2.497 600 Y HA 0.410 4.959 4.550 -0.001 0.000 0.334 600 Y C 0.454 176.343 175.900 -0.018 0.000 1.199 600 Y CA 0.048 58.110 58.100 -0.063 0.000 1.425 600 Y CB 0.384 38.783 38.460 -0.102 0.000 1.291 600 Y HN 0.715 nan 8.280 nan 0.000 0.562 601 C N 4.772 124.164 119.300 0.153 0.000 2.396 601 C HA 0.484 4.943 4.460 -0.002 0.000 0.321 601 C C -0.419 174.679 174.990 0.180 0.000 1.233 601 C CA -1.330 57.774 59.018 0.144 0.000 1.440 601 C CB 0.799 28.597 27.740 0.097 0.000 2.110 601 C HN 0.735 nan 8.230 nan 0.000 0.473 602 R N 3.450 124.066 120.500 0.193 0.000 2.215 602 R HA 0.734 5.073 4.340 -0.002 0.000 0.337 602 R C -0.925 175.473 176.300 0.164 0.000 1.010 602 R CA -0.116 56.077 56.100 0.156 0.000 0.871 602 R CB 0.622 31.139 30.300 0.362 0.000 1.134 602 R HN 0.622 nan 8.270 nan 0.000 0.477 603 L N 1.986 123.209 121.223 0.001 0.000 2.283 603 L HA 0.602 4.941 4.340 -0.002 0.000 0.259 603 L C -0.953 175.915 176.870 -0.003 0.000 1.027 603 L CA -1.323 53.608 54.840 0.151 0.000 0.828 603 L CB 1.339 43.572 42.059 0.290 0.000 1.380 603 L HN 0.387 nan 8.230 nan 0.000 0.425 604 Y N -0.082 120.442 120.300 0.373 0.000 2.338 604 Y HA 0.421 4.970 4.550 -0.002 0.000 0.333 604 Y C 0.201 176.275 175.900 0.290 0.000 0.968 604 Y CA -0.659 57.648 58.100 0.344 0.000 1.123 604 Y CB 2.272 40.928 38.460 0.328 0.000 1.165 604 Y HN 0.549 nan 8.280 nan 0.000 0.452 605 S N 3.251 119.111 115.700 0.266 0.000 2.651 605 S HA 0.830 5.299 4.470 -0.002 0.000 0.291 605 S C -1.324 173.301 174.600 0.042 0.000 1.141 605 S CA -0.697 57.468 58.200 -0.058 0.000 1.027 605 S CB 2.013 65.055 63.200 -0.263 0.000 1.043 605 S HN 0.561 nan 8.310 nan 0.000 0.530 606 L N 2.057 123.233 121.223 -0.078 0.000 2.476 606 L HA 0.581 4.920 4.340 -0.002 0.000 0.269 606 L C -0.103 176.717 176.870 -0.083 0.000 0.965 606 L CA -0.140 54.714 54.840 0.024 0.000 0.845 606 L CB 2.006 44.185 42.059 0.199 0.000 1.259 606 L HN 1.027 nan 8.230 nan 0.000 0.403 607 S N 3.004 118.687 115.700 -0.029 0.000 2.603 607 S HA 0.231 4.700 4.470 -0.002 0.000 0.268 607 S C 1.203 175.797 174.600 -0.009 0.000 1.317 607 S CA 0.024 58.200 58.200 -0.041 0.000 1.012 607 S CB 1.507 64.706 63.200 -0.002 0.000 0.926 607 S HN 0.812 nan 8.310 nan 0.000 0.539 608 V N 1.083 120.973 119.914 -0.039 0.000 2.392 608 V HA -0.176 3.943 4.120 -0.002 0.000 0.249 608 V C 1.707 177.866 176.094 0.108 0.000 1.059 608 V CA 2.508 64.808 62.300 -0.001 0.000 1.051 608 V CB -1.017 30.786 31.823 -0.032 0.000 0.658 608 V HN 0.937 nan 8.190 nan 0.000 0.455 609 D N 0.265 120.704 120.400 0.066 0.000 2.097 609 D HA -0.119 4.520 4.640 -0.002 0.000 0.197 609 D C 2.047 178.395 176.300 0.081 0.000 0.984 609 D CA 1.427 55.467 54.000 0.068 0.000 0.826 609 D CB -0.408 40.417 40.800 0.043 0.000 0.973 609 D HN 0.461 nan 8.370 nan 0.000 0.460 610 N N -0.065 118.685 118.700 0.083 0.000 2.244 610 N HA -0.121 4.618 4.740 -0.002 0.000 0.183 610 N C 1.645 177.223 175.510 0.113 0.000 1.016 610 N CA 0.228 53.327 53.050 0.080 0.000 0.866 610 N CB -0.393 38.135 38.487 0.068 0.000 0.980 610 N HN 0.184 nan 8.380 nan 0.000 0.430 611 F N 2.505 122.437 119.950 -0.030 0.000 2.069 611 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 611 F C 1.922 177.711 175.800 -0.019 0.000 1.113 611 F CA 1.407 59.371 58.000 -0.059 0.000 1.214 611 F CB -0.342 38.572 39.000 -0.143 0.000 0.978 611 F HN -0.019 nan 8.300 nan 0.000 0.474 612 N N 0.461 119.209 118.700 0.080 0.000 2.309 612 N HA -0.180 4.560 4.740 -0.002 0.000 0.182 612 N C 1.892 177.381 175.510 -0.036 0.000 1.018 612 N CA 1.245 54.279 53.050 -0.028 0.000 0.876 612 N CB -0.474 38.058 38.487 0.074 0.000 0.972 612 N HN 0.576 nan 8.380 nan 0.000 0.434 613 E N 0.803 121.007 120.200 0.006 0.000 2.051 613 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 613 E C 1.761 178.372 176.600 0.018 0.000 0.991 613 E CA 0.898 57.306 56.400 0.012 0.000 0.799 613 E CB 0.196 29.912 29.700 0.027 0.000 0.748 613 E HN -0.020 nan 8.360 nan 0.000 0.449 614 V N 1.477 121.411 119.914 0.034 0.000 2.343 614 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 614 V C 2.400 178.595 176.094 0.169 0.000 1.051 614 V CA 1.481 63.857 62.300 0.128 0.000 1.036 614 V CB -0.424 31.477 31.823 0.130 0.000 0.654 614 V HN 0.368 nan 8.190 nan 0.000 0.451 615 L N -0.333 120.894 121.223 0.007 0.000 2.456 615 L HA -0.123 4.216 4.340 -0.002 0.000 0.224 615 L C 2.410 179.266 176.870 -0.025 0.000 1.148 615 L CA 1.016 55.844 54.840 -0.020 0.000 0.825 615 L CB -0.607 41.316 42.059 -0.227 0.000 0.937 615 L HN 0.446 nan 8.230 nan 0.000 0.450 616 E N 0.172 120.354 120.200 -0.030 0.000 2.106 616 E HA -0.248 4.101 4.350 -0.002 0.000 0.192 616 E C 1.915 178.459 176.600 -0.094 0.000 0.984 616 E CA 1.073 57.444 56.400 -0.048 0.000 0.806 616 E CB 0.147 29.826 29.700 -0.035 0.000 0.750 616 E HN 0.487 nan 8.360 nan 0.000 0.458 617 E N -0.388 119.731 120.200 -0.135 0.000 2.250 617 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 617 E C -0.171 176.053 176.600 -0.626 0.000 0.986 617 E CA 0.376 56.552 56.400 -0.372 0.000 0.849 617 E CB 0.396 29.832 29.700 -0.440 0.000 0.797 617 E HN 0.179 nan 8.360 nan 0.000 0.482 618 Y N 0.687 121.001 120.300 0.024 0.000 2.495 618 Y HA 0.356 4.905 4.550 -0.002 0.000 0.362 618 Y C -2.305 173.541 175.900 -0.091 0.000 0.956 618 Y CA -2.755 55.325 58.100 -0.034 0.000 1.127 618 Y CB 0.458 38.906 38.460 -0.020 0.000 1.173 618 Y HN 0.067 nan 8.280 nan 0.000 0.639 623 R N 0.927 121.489 120.500 0.104 0.000 2.127 623 R HA -0.026 4.313 4.340 -0.002 0.000 0.238 623 R C 1.754 178.086 176.300 0.053 0.000 1.134 623 R CA 1.850 57.993 56.100 0.070 0.000 0.975 623 R CB -0.136 30.175 30.300 0.018 0.000 0.865 623 R HN 0.299 nan 8.270 nan 0.000 0.447 624 A N 0.233 123.038 122.820 -0.024 0.000 1.902 624 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 624 A C 1.854 179.381 177.584 -0.093 0.000 1.181 624 A CA 1.250 53.201 52.037 -0.144 0.000 0.623 624 A CB -0.618 18.171 19.000 -0.353 0.000 0.818 624 A HN 0.371 nan 8.150 nan 0.000 0.443 625 F N 0.101 120.161 119.950 0.182 0.000 2.206 625 F HA -0.041 4.485 4.527 -0.002 0.000 0.298 625 F C 2.389 178.300 175.800 0.185 0.000 1.090 625 F CA 1.460 59.601 58.000 0.235 0.000 1.323 625 F CB -0.469 38.694 39.000 0.273 0.000 1.028 625 F HN 0.269 nan 8.300 nan 0.000 0.492 626 E N -0.218 120.169 120.200 0.312 0.000 2.077 626 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 626 E C 2.132 178.813 176.600 0.134 0.000 0.989 626 E CA 1.799 58.318 56.400 0.198 0.000 0.800 626 E CB -0.366 29.426 29.700 0.154 0.000 0.746 626 E HN 0.294 nan 8.360 nan 0.000 0.452 627 T N 0.803 115.419 114.554 0.103 0.000 2.652 627 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 627 T C 2.097 176.835 174.700 0.063 0.000 1.039 627 T CA 1.292 63.428 62.100 0.061 0.000 1.153 627 T CB -0.307 68.579 68.868 0.029 0.000 0.863 627 T HN -0.019 nan 8.240 nan 0.000 0.428 628 V N 1.638 121.604 119.914 0.087 0.000 2.332 628 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 628 V C 2.852 179.001 176.094 0.091 0.000 1.055 628 V CA 1.726 64.068 62.300 0.070 0.000 1.038 628 V CB -1.223 30.659 31.823 0.097 0.000 0.651 628 V HN 0.548 nan 8.190 nan 0.000 0.450 629 A N -0.014 122.889 122.820 0.139 0.000 1.877 629 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 629 A C 2.176 179.804 177.584 0.073 0.000 1.186 629 A CA 2.016 54.122 52.037 0.115 0.000 0.620 629 A CB -0.548 18.531 19.000 0.133 0.000 0.822 629 A HN 0.500 nan 8.150 nan 0.000 0.443 630 I N -0.038 120.572 120.570 0.068 0.000 2.179 630 I HA -0.268 3.901 4.170 -0.002 0.000 0.242 630 I C 1.916 178.052 176.117 0.032 0.000 1.088 630 I CA 1.731 63.059 61.300 0.046 0.000 1.357 630 I CB -0.612 37.414 38.000 0.044 0.000 1.051 630 I HN 0.253 nan 8.210 nan 0.000 0.409 631 D N 0.649 121.066 120.400 0.028 0.000 2.149 631 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 631 D C 2.345 178.651 176.300 0.011 0.000 0.990 631 D CA 1.215 55.224 54.000 0.014 0.000 0.839 631 D CB -0.174 40.629 40.800 0.006 0.000 0.948 631 D HN 0.254 nan 8.370 nan 0.000 0.460 632 R N -0.264 120.247 120.500 0.017 0.000 2.119 632 R HA 0.126 4.465 4.340 -0.002 0.000 0.222 632 R C 2.328 178.637 176.300 0.015 0.000 1.088 632 R CA 0.313 56.421 56.100 0.013 0.000 0.984 632 R CB -0.153 30.160 30.300 0.021 0.000 0.884 632 R HN 0.198 nan 8.270 nan 0.000 0.447 633 L N 0.442 121.679 121.223 0.023 0.000 2.141 633 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 633 L C 2.611 179.489 176.870 0.013 0.000 1.094 633 L CA 1.773 56.625 54.840 0.020 0.000 0.763 633 L CB -0.893 41.181 42.059 0.026 0.000 0.908 633 L HN 0.443 nan 8.230 nan 0.000 0.437 634 D N -0.002 120.405 120.400 0.012 0.000 2.097 634 D HA -0.097 4.542 4.640 -0.002 0.000 0.197 634 D C 1.561 177.863 176.300 0.003 0.000 0.984 634 D CA 0.707 54.711 54.000 0.008 0.000 0.826 634 D CB -0.238 40.567 40.800 0.007 0.000 0.973 634 D HN 0.319 nan 8.370 nan 0.000 0.460 635 R N 0.000 120.500 120.500 0.001 0.000 2.786 635 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 635 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 635 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 635 R HN 0.000 nan 8.270 nan 0.000 0.535