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 2ouv_1_A DATA FIRST_RESID 447 DATA SEQUENCE HMSICTSEEW QGLMQFTLPV RLCKEIELFH FDIGPFENMW PGIFVYMVHR DATA SEQUENCE SCGTSCFELE KLCRFIMSVK KNYRRVPYHN WKHAVTVAHC MYAILQNNHT DATA SEQUENCE LFTDLERKGL LIACLCHNLD HRGFSNSYLQ KFDHPLAALY STSTMEQHHF DATA SEQUENCE SQTVSILQLE GHNIFSTLSS SEYEQVLEII RKAIIATDLA LYFGNRKQLE DATA SEQUENCE EMYQTGSLNL NNQSHRDRVI GLMMTACDLC SVTKLWPVTK LTANDIYAEF DATA SEQUENCE WAEGDEMKKL GIQPIPMMDR DKKDEVPQGQ LGFYNAVAIP CYTTLTQILP DATA SEQUENCE PTEPLLKACR DNLSQWEKVI RGEET 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 447 H HA 0.000 nan 4.556 nan 0.000 0.296 447 H C 0.000 175.310 175.328 -0.030 0.000 0.993 447 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 447 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 448 M N 1.791 121.409 119.600 0.030 0.000 2.249 448 M HA 0.506 4.985 4.480 -0.002 0.000 0.351 448 M C 0.116 176.386 176.300 -0.050 0.000 1.180 448 M CA -0.107 55.207 55.300 0.023 0.000 1.127 448 M CB 1.386 33.958 32.600 -0.046 0.000 1.546 448 M HN 0.207 nan 8.290 nan 0.000 0.461 449 S N 2.895 118.569 115.700 -0.044 0.000 2.584 449 S HA 0.677 5.146 4.470 -0.002 0.000 0.273 449 S C 0.007 174.567 174.600 -0.067 0.000 1.311 449 S CA -0.576 57.596 58.200 -0.047 0.000 1.034 449 S CB 0.715 63.893 63.200 -0.037 0.000 0.939 449 S HN 0.502 nan 8.310 nan 0.000 0.513 450 I N 1.688 122.235 120.570 -0.039 0.000 2.545 450 I HA 0.337 4.505 4.170 -0.002 0.000 0.292 450 I C 0.416 176.561 176.117 0.046 0.000 1.040 450 I CA -0.984 60.313 61.300 -0.004 0.000 1.068 450 I CB 1.569 39.567 38.000 -0.003 0.000 1.251 450 I HN 0.737 nan 8.210 nan 0.000 0.424 451 C N 2.566 121.923 119.300 0.096 0.000 2.705 451 C HA 0.543 5.002 4.460 -0.002 0.000 0.382 451 C C 1.157 176.244 174.990 0.162 0.000 1.322 451 C CA -0.328 58.752 59.018 0.103 0.000 2.290 451 C CB 0.069 27.886 27.740 0.129 0.000 2.650 451 C HN 0.911 nan 8.230 nan 0.000 0.695 452 T N -0.404 114.225 114.554 0.124 0.000 2.902 452 T HA 0.434 4.783 4.350 -0.002 0.000 0.280 452 T C 1.112 175.880 174.700 0.113 0.000 0.992 452 T CA 0.113 62.275 62.100 0.104 0.000 1.015 452 T CB 1.186 70.063 68.868 0.015 0.000 1.044 452 T HN 1.267 nan 8.240 nan 0.000 0.520 453 S N 0.543 116.257 115.700 0.023 0.000 2.368 453 S HA -0.178 4.291 4.470 -0.002 0.000 0.225 453 S C 1.653 175.840 174.600 -0.689 0.000 1.030 453 S CA 1.163 59.161 58.200 -0.337 0.000 0.999 453 S CB -0.842 62.273 63.200 -0.142 0.000 0.844 453 S HN 0.829 nan 8.310 nan 0.000 0.459 454 E N 1.397 121.399 120.200 -0.330 0.000 2.118 454 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 454 E C 2.239 178.690 176.600 -0.249 0.000 0.992 454 E CA 1.407 57.642 56.400 -0.276 0.000 0.804 454 E CB -0.186 29.424 29.700 -0.149 0.000 0.741 454 E HN 0.715 nan 8.360 nan 0.000 0.458 455 E N 0.404 120.501 120.200 -0.171 0.000 2.031 455 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 455 E C 2.111 178.703 176.600 -0.012 0.000 0.994 455 E CA 1.397 57.755 56.400 -0.069 0.000 0.800 455 E CB -0.253 29.445 29.700 -0.004 0.000 0.752 455 E HN 0.546 nan 8.360 nan 0.000 0.447 456 W N 0.942 122.230 121.300 -0.021 0.000 2.467 456 W HA -0.035 4.624 4.660 -0.002 0.000 0.275 456 W C 1.353 177.881 176.519 0.014 0.000 1.239 456 W CA 0.371 57.709 57.345 -0.011 0.000 1.266 456 W CB -0.515 28.926 29.460 -0.033 0.000 1.112 456 W HN 0.065 nan 8.180 nan 0.000 0.576 457 Q N 0.881 120.365 119.800 -0.527 0.000 2.172 457 Q HA -0.024 4.315 4.340 -0.002 0.000 0.200 457 Q C 2.715 178.640 176.000 -0.126 0.000 0.964 457 Q CA 1.619 57.159 55.803 -0.437 0.000 0.855 457 Q CB -0.540 27.771 28.738 -0.711 0.000 0.918 457 Q HN 0.429 nan 8.270 nan 0.000 0.444 458 G N 1.113 109.848 108.800 -0.108 0.000 2.408 458 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 458 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 458 G C 1.382 176.335 174.900 0.088 0.000 1.150 458 G CA 0.392 45.486 45.100 -0.011 0.000 0.776 458 G HN 0.227 nan 8.290 nan 0.000 0.542 459 L N 0.457 121.741 121.223 0.102 0.000 2.093 459 L HA 0.157 4.496 4.340 -0.002 0.000 0.208 459 L C 2.790 179.797 176.870 0.228 0.000 1.085 459 L CA 1.463 56.400 54.840 0.162 0.000 0.755 459 L CB -0.389 41.764 42.059 0.155 0.000 0.904 459 L HN 0.214 nan 8.230 nan 0.000 0.435 460 M N -1.270 118.455 119.600 0.208 0.000 2.149 460 M HA -0.242 4.237 4.480 -0.002 0.000 0.261 460 M C 2.001 178.407 176.300 0.177 0.000 1.064 460 M CA 1.744 57.170 55.300 0.211 0.000 1.102 460 M CB -0.355 32.377 32.600 0.220 0.000 1.369 460 M HN 0.376 nan 8.290 nan 0.000 0.408 461 Q N -0.709 119.178 119.800 0.145 0.000 2.425 461 Q HA 0.059 4.398 4.340 -0.002 0.000 0.204 461 Q C 0.262 176.339 176.000 0.128 0.000 0.933 461 Q CA -0.156 55.712 55.803 0.108 0.000 0.939 461 Q CB 0.044 28.820 28.738 0.063 0.000 1.044 461 Q HN 0.323 nan 8.270 nan 0.000 0.513 462 F N 1.941 121.922 119.950 0.051 0.000 2.572 462 F HA 0.005 4.531 4.527 -0.002 0.000 0.370 462 F C -0.157 175.672 175.800 0.049 0.000 1.103 462 F CA 0.589 58.617 58.000 0.046 0.000 1.286 462 F CB 0.783 39.818 39.000 0.059 0.000 1.105 462 F HN -0.294 nan 8.300 nan 0.000 0.583 463 T N 7.898 121.887 114.554 -0.943 0.000 2.848 463 T HA 0.375 4.724 4.350 -0.002 0.000 0.285 463 T C -0.991 173.080 174.700 -1.048 0.000 0.995 463 T CA -0.570 61.121 62.100 -0.682 0.000 0.970 463 T CB 1.346 70.007 68.868 -0.346 0.000 0.976 463 T HN 0.595 nan 8.240 nan 0.000 0.441 464 L N 5.529 126.403 121.223 -0.582 0.000 2.331 464 L HA 0.451 4.790 4.340 -0.002 0.000 0.278 464 L C -2.258 174.432 176.870 -0.300 0.000 1.106 464 L CA -1.588 53.022 54.840 -0.383 0.000 0.824 464 L CB 0.077 41.977 42.059 -0.265 0.000 1.142 464 L HN 0.374 nan 8.230 nan 0.000 0.443 465 P HA -0.011 nan 4.420 nan 0.000 0.264 465 P C 0.895 178.085 177.300 -0.183 0.000 1.183 465 P CA -0.214 62.785 63.100 -0.169 0.000 0.763 465 P CB 0.617 32.250 31.700 -0.111 0.000 0.807 466 V N 4.437 124.269 119.914 -0.137 0.000 2.380 466 V HA -0.314 3.805 4.120 -0.002 0.000 0.251 466 V C 2.423 178.443 176.094 -0.124 0.000 1.063 466 V CA 2.391 64.618 62.300 -0.120 0.000 1.055 466 V CB -1.135 30.643 31.823 -0.075 0.000 0.657 466 V HN 0.677 nan 8.190 nan 0.000 0.455 467 R N 0.893 121.332 120.500 -0.103 0.000 2.105 467 R HA -0.150 4.189 4.340 -0.002 0.000 0.239 467 R C 2.093 178.311 176.300 -0.137 0.000 1.135 467 R CA 1.876 57.925 56.100 -0.084 0.000 0.967 467 R CB -0.769 29.507 30.300 -0.040 0.000 0.861 467 R HN 0.422 nan 8.270 nan 0.000 0.442 468 L N 0.540 121.628 121.223 -0.225 0.000 2.291 468 L HA -0.072 4.267 4.340 -0.002 0.000 0.214 468 L C 2.492 179.119 176.870 -0.406 0.000 1.120 468 L CA 0.399 55.028 54.840 -0.351 0.000 0.799 468 L CB -0.455 41.326 42.059 -0.463 0.000 0.925 468 L HN 0.356 nan 8.230 nan 0.000 0.446 469 C N 0.458 119.551 119.300 -0.345 0.000 2.401 469 C HA -0.195 4.264 4.460 -0.002 0.000 0.276 469 C C 2.803 177.698 174.990 -0.157 0.000 1.233 469 C CA 0.985 59.824 59.018 -0.298 0.000 1.753 469 C CB -0.731 26.909 27.740 -0.167 0.000 2.029 469 C HN 0.471 nan 8.230 nan 0.000 0.478 470 K N 0.525 120.845 120.400 -0.134 0.000 2.062 470 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 470 K C 1.934 178.457 176.600 -0.129 0.000 1.051 470 K CA 1.200 57.435 56.287 -0.085 0.000 0.941 470 K CB -0.229 32.243 32.500 -0.048 0.000 0.719 470 K HN 0.614 nan 8.250 nan 0.000 0.440 471 E N 1.014 121.086 120.200 -0.213 0.000 2.106 471 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 471 E C 1.950 178.180 176.600 -0.616 0.000 0.984 471 E CA 0.872 57.100 56.400 -0.287 0.000 0.806 471 E CB -0.144 29.434 29.700 -0.203 0.000 0.750 471 E HN 0.276 nan 8.360 nan 0.000 0.458 472 I N 1.669 121.738 120.570 -0.836 0.000 2.530 472 I HA -0.210 3.959 4.170 -0.002 0.000 0.257 472 I C 1.906 178.002 176.117 -0.036 0.000 1.179 472 I CA 0.787 61.623 61.300 -0.773 0.000 1.440 472 I CB -0.240 37.460 38.000 -0.500 0.000 1.087 472 I HN 0.038 nan 8.210 nan 0.000 0.440 473 E N 0.863 121.039 120.200 -0.039 0.000 2.358 473 E HA 0.087 4.436 4.350 -0.002 0.000 0.195 473 E C 0.834 177.356 176.600 -0.130 0.000 1.010 473 E CA 0.399 56.790 56.400 -0.015 0.000 0.856 473 E CB 0.036 29.708 29.700 -0.046 0.000 0.795 473 E HN 0.459 nan 8.360 nan 0.000 0.504 474 L N 0.539 121.712 121.223 -0.084 0.000 2.350 474 L HA 0.205 4.544 4.340 -0.002 0.000 0.275 474 L C 1.328 178.198 176.870 0.000 0.000 1.099 474 L CA -0.528 54.255 54.840 -0.095 0.000 0.808 474 L CB 0.339 42.310 42.059 -0.147 0.000 1.149 474 L HN -0.101 nan 8.230 nan 0.000 0.442 475 F N 1.017 121.033 119.950 0.111 0.000 2.126 475 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 475 F C 2.544 178.473 175.800 0.215 0.000 1.096 475 F CA 1.434 59.529 58.000 0.157 0.000 1.255 475 F CB -0.282 38.788 39.000 0.117 0.000 0.997 475 F HN 0.671 nan 8.300 nan 0.000 0.479 476 H N -1.139 118.162 119.070 0.386 0.000 2.556 476 H HA -0.069 4.486 4.556 -0.002 0.000 0.268 476 H C 0.629 176.102 175.328 0.241 0.000 0.996 476 H CA -0.233 55.972 56.048 0.262 0.000 1.157 476 H CB -1.260 28.616 29.762 0.188 0.000 1.355 476 H HN 0.193 nan 8.280 nan 0.000 0.597 477 F N 3.582 123.388 119.950 -0.240 0.000 2.623 477 F HA 0.024 4.550 4.527 -0.002 0.000 0.383 477 F C -0.020 175.692 175.800 -0.147 0.000 1.077 477 F CA -0.168 57.692 58.000 -0.234 0.000 1.268 477 F CB 0.418 39.208 39.000 -0.349 0.000 1.053 477 F HN 0.125 nan 8.300 nan 0.000 0.571 478 D N 6.420 126.351 120.400 -0.783 0.000 2.381 478 D HA 0.170 4.809 4.640 -0.002 0.000 0.235 478 D C 0.945 176.732 176.300 -0.854 0.000 1.068 478 D CA -0.453 53.189 54.000 -0.598 0.000 0.832 478 D CB 0.536 41.178 40.800 -0.263 0.000 1.101 478 D HN 0.538 nan 8.370 nan 0.000 0.515 479 I N 1.297 121.484 120.570 -0.639 0.000 3.001 479 I HA 0.185 4.354 4.170 -0.002 0.000 0.268 479 I C 1.772 178.009 176.117 0.200 0.000 1.267 479 I CA 0.250 61.422 61.300 -0.215 0.000 1.472 479 I CB -0.196 37.630 38.000 -0.290 0.000 1.089 479 I HN 0.378 nan 8.210 nan 0.000 0.468 480 G N 3.014 111.802 108.800 -0.021 0.000 2.649 480 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.220 480 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.220 480 G C -0.521 174.376 174.900 -0.005 0.000 1.189 480 G CA 1.357 46.503 45.100 0.077 0.000 0.777 480 G HN 0.449 nan 8.290 nan 0.000 0.602 481 P HA 0.124 nan 4.420 nan 0.000 0.242 481 P C -0.092 176.696 177.300 -0.853 0.000 1.197 481 P CA 0.541 63.215 63.100 -0.710 0.000 0.765 481 P CB -0.112 30.969 31.700 -1.031 0.000 0.936 482 F N -1.581 118.396 119.950 0.045 0.000 2.761 482 F HA 0.306 4.832 4.527 -0.002 0.000 0.367 482 F C 1.601 177.155 175.800 -0.409 0.000 1.386 482 F CA -0.575 57.403 58.000 -0.038 0.000 1.177 482 F CB -0.158 38.915 39.000 0.122 0.000 1.092 482 F HN -0.163 nan 8.300 nan 0.000 0.517 483 E N 1.869 121.652 120.200 -0.695 0.000 2.086 483 E HA -0.318 4.031 4.350 -0.002 0.000 0.200 483 E C 1.831 177.814 176.600 -1.028 0.000 1.012 483 E CA 2.402 57.778 56.400 -1.707 0.000 0.812 483 E CB -0.018 28.949 29.700 -1.222 0.000 0.743 483 E HN 0.772 nan 8.360 nan 0.000 0.453 484 N N -0.690 117.728 118.700 -0.471 0.000 2.364 484 N HA -0.170 4.569 4.740 -0.002 0.000 0.183 484 N C 1.590 176.938 175.510 -0.270 0.000 1.022 484 N CA 1.266 54.153 53.050 -0.272 0.000 0.883 484 N CB -0.116 38.294 38.487 -0.129 0.000 0.965 484 N HN 0.225 nan 8.380 nan 0.000 0.438 485 M N -1.400 118.072 119.600 -0.212 0.000 2.441 485 M HA 0.137 4.616 4.480 -0.002 0.000 0.244 485 M C 0.672 176.975 176.300 0.006 0.000 1.122 485 M CA -0.121 55.065 55.300 -0.190 0.000 1.041 485 M CB 0.038 32.738 32.600 0.168 0.000 1.438 485 M HN 0.167 nan 8.290 nan 0.000 0.484 486 W N 1.461 122.758 121.300 -0.005 0.000 2.318 486 W HA -0.099 4.560 4.660 -0.002 0.000 0.313 486 W C -0.680 175.891 176.519 0.088 0.000 1.221 486 W CA 1.356 58.711 57.345 0.017 0.000 1.266 486 W CB -2.582 26.859 29.460 -0.032 0.000 1.150 486 W HN 0.180 nan 8.180 nan 0.000 0.496 487 P HA -0.098 nan 4.420 nan 0.000 0.216 487 P C 1.911 179.336 177.300 0.209 0.000 1.153 487 P CA 2.836 66.158 63.100 0.370 0.000 0.848 487 P CB -0.489 31.345 31.700 0.224 0.000 0.787 488 G N -0.457 108.312 108.800 -0.052 0.000 2.422 488 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.218 488 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.218 488 G C 1.533 176.580 174.900 0.244 0.000 1.140 488 G CA 0.380 45.522 45.100 0.070 0.000 0.775 488 G HN 0.230 nan 8.290 nan 0.000 0.545 489 I N -0.490 120.203 120.570 0.206 0.000 2.286 489 I HA -0.094 4.075 4.170 -0.002 0.000 0.248 489 I C 2.364 178.575 176.117 0.156 0.000 1.115 489 I CA 0.775 62.184 61.300 0.183 0.000 1.392 489 I CB -0.178 37.938 38.000 0.195 0.000 1.065 489 I HN 0.180 nan 8.210 nan 0.000 0.418 490 F N 1.101 121.085 119.950 0.057 0.000 2.146 490 F HA -0.169 4.356 4.527 -0.002 0.000 0.298 490 F C 2.330 178.130 175.800 -0.001 0.000 1.096 490 F CA 1.407 59.418 58.000 0.018 0.000 1.275 490 F CB -0.372 38.663 39.000 0.059 0.000 1.008 490 F HN -0.245 nan 8.300 nan 0.000 0.480 491 V N -0.256 119.675 119.914 0.028 0.000 2.332 491 V HA -0.343 3.775 4.120 -0.002 0.000 0.248 491 V C 2.118 178.000 176.094 -0.355 0.000 1.055 491 V CA 2.283 64.466 62.300 -0.196 0.000 1.038 491 V CB -1.154 30.632 31.823 -0.061 0.000 0.651 491 V HN 0.542 nan 8.190 nan 0.000 0.450 492 Y N 0.253 120.416 120.300 -0.228 0.000 2.128 492 Y HA -0.286 4.263 4.550 -0.002 0.000 0.284 492 Y C 2.492 178.227 175.900 -0.275 0.000 1.154 492 Y CA 2.067 60.059 58.100 -0.179 0.000 1.149 492 Y CB -0.259 38.138 38.460 -0.105 0.000 0.976 492 Y HN 0.163 nan 8.280 nan 0.000 0.505 493 M N -1.348 118.002 119.600 -0.417 0.000 2.117 493 M HA -0.225 4.253 4.480 -0.002 0.000 0.262 493 M C 2.009 178.049 176.300 -0.432 0.000 1.065 493 M CA 1.553 56.384 55.300 -0.782 0.000 1.114 493 M CB -0.539 31.499 32.600 -0.936 0.000 1.361 493 M HN 0.168 nan 8.290 nan 0.000 0.408 494 V N -0.279 119.357 119.914 -0.462 0.000 2.295 494 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 494 V C 2.026 178.104 176.094 -0.027 0.000 1.049 494 V CA 1.981 64.137 62.300 -0.240 0.000 1.024 494 V CB -1.038 30.632 31.823 -0.255 0.000 0.648 494 V HN 0.502 nan 8.190 nan 0.000 0.447 495 H N -0.602 118.366 119.070 -0.170 0.000 2.387 495 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 495 H C 2.552 177.770 175.328 -0.184 0.000 1.090 495 H CA 0.993 56.951 56.048 -0.150 0.000 1.332 495 H CB 0.166 29.842 29.762 -0.142 0.000 1.386 495 H HN 0.213 nan 8.280 nan 0.000 0.516 496 R N 0.017 120.426 120.500 -0.152 0.000 2.090 496 R HA -0.030 4.308 4.340 -0.002 0.000 0.228 496 R C 2.481 178.789 176.300 0.013 0.000 1.110 496 R CA 0.712 56.732 56.100 -0.133 0.000 0.973 496 R CB -0.570 29.598 30.300 -0.221 0.000 0.869 496 R HN 0.182 nan 8.270 nan 0.000 0.440 497 S N -0.439 115.328 115.700 0.113 0.000 2.388 497 S HA -0.049 4.420 4.470 -0.002 0.000 0.223 497 S C 1.784 176.471 174.600 0.145 0.000 1.034 497 S CA 0.802 59.102 58.200 0.166 0.000 0.963 497 S CB 0.064 63.391 63.200 0.211 0.000 0.827 497 S HN 0.433 nan 8.310 nan 0.000 0.481 498 C N 0.984 120.322 119.300 0.064 0.000 2.865 498 C HA 0.654 5.113 4.460 -0.002 0.000 0.280 498 C C 1.190 176.156 174.990 -0.041 0.000 1.255 498 C CA -0.238 58.782 59.018 0.004 0.000 1.705 498 C CB -0.858 26.848 27.740 -0.056 0.000 2.080 498 C HN 0.803 nan 8.230 nan 0.000 0.591 499 G N 0.913 109.696 108.800 -0.028 0.000 2.617 499 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.686 499 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.686 499 G C 0.401 175.226 174.900 -0.125 0.000 1.214 499 G CA 0.056 45.111 45.100 -0.075 0.000 0.796 499 G HN 0.462 nan 8.290 nan 0.000 0.654 500 T N -2.007 112.398 114.554 -0.248 0.000 3.072 500 T HA 0.175 4.523 4.350 -0.002 0.000 0.266 500 T C 2.036 176.554 174.700 -0.304 0.000 1.127 500 T CA 2.137 63.910 62.100 -0.545 0.000 1.107 500 T CB 0.194 68.758 68.868 -0.508 0.000 0.910 500 T HN 1.547 nan 8.240 nan 0.000 0.513 501 S N -1.009 114.589 115.700 -0.170 0.000 2.539 501 S HA 0.146 4.615 4.470 -0.002 0.000 0.221 501 S C 1.857 176.387 174.600 -0.117 0.000 0.987 501 S CA -0.008 58.127 58.200 -0.107 0.000 0.929 501 S CB -0.823 62.327 63.200 -0.084 0.000 0.832 501 S HN 0.671 nan 8.310 nan 0.000 0.492 502 C N 1.145 120.331 119.300 -0.190 0.000 2.413 502 C HA 0.196 4.655 4.460 -0.002 0.000 0.276 502 C C 0.339 175.034 174.990 -0.492 0.000 1.248 502 C CA 0.583 59.358 59.018 -0.405 0.000 1.742 502 C CB -1.094 26.276 27.740 -0.616 0.000 2.017 502 C HN 0.532 nan 8.230 nan 0.000 0.481 503 F N 0.327 120.284 119.950 0.012 0.000 2.561 503 F HA 0.429 4.955 4.527 -0.002 0.000 0.321 503 F C -0.079 175.721 175.800 -0.000 0.000 1.065 503 F CA -1.148 56.841 58.000 -0.019 0.000 0.934 503 F CB 0.620 39.584 39.000 -0.059 0.000 1.215 503 F HN 0.069 nan 8.300 nan 0.000 0.471 504 E N 1.991 122.306 120.200 0.191 0.000 2.351 504 E HA 0.062 4.411 4.350 -0.002 0.000 0.266 504 E C 0.995 177.661 176.600 0.109 0.000 1.031 504 E CA -0.258 56.202 56.400 0.100 0.000 0.911 504 E CB 0.701 30.428 29.700 0.045 0.000 0.986 504 E HN 0.722 nan 8.360 nan 0.000 0.446 505 L N 5.349 126.647 121.223 0.126 0.000 2.021 505 L HA -0.250 4.089 4.340 -0.002 0.000 0.215 505 L C 2.071 179.003 176.870 0.103 0.000 1.074 505 L CA 2.433 57.369 54.840 0.161 0.000 0.760 505 L CB -0.553 41.611 42.059 0.175 0.000 0.889 505 L HN 0.854 nan 8.230 nan 0.000 0.433 506 E N -0.750 119.479 120.200 0.049 0.000 2.085 506 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 506 E C 2.142 178.595 176.600 -0.246 0.000 0.994 506 E CA 1.513 57.873 56.400 -0.067 0.000 0.801 506 E CB -0.038 29.596 29.700 -0.110 0.000 0.743 506 E HN 0.538 nan 8.360 nan 0.000 0.453 507 K N 0.069 120.361 120.400 -0.180 0.000 2.097 507 K HA -0.139 4.180 4.320 -0.002 0.000 0.205 507 K C 2.224 178.719 176.600 -0.175 0.000 1.050 507 K CA 0.841 56.994 56.287 -0.224 0.000 0.938 507 K CB -0.145 32.268 32.500 -0.145 0.000 0.718 507 K HN 0.133 nan 8.250 nan 0.000 0.442 508 L N 1.125 122.294 121.223 -0.091 0.000 2.056 508 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 508 L C 2.036 178.944 176.870 0.063 0.000 1.078 508 L CA 1.709 56.516 54.840 -0.055 0.000 0.749 508 L CB -0.487 41.588 42.059 0.027 0.000 0.901 508 L HN 0.166 nan 8.230 nan 0.000 0.433 509 C N -0.335 119.003 119.300 0.063 0.000 2.446 509 C HA -0.086 4.373 4.460 -0.002 0.000 0.277 509 C C 2.784 177.811 174.990 0.062 0.000 1.275 509 C CA 0.639 59.738 59.018 0.135 0.000 1.727 509 C CB -1.008 26.883 27.740 0.251 0.000 2.010 509 C HN 0.502 nan 8.230 nan 0.000 0.486 510 R N -0.223 120.162 120.500 -0.191 0.000 2.073 510 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 510 R C 2.125 178.259 176.300 -0.277 0.000 1.134 510 R CA 1.619 57.458 56.100 -0.435 0.000 0.952 510 R CB -0.718 28.976 30.300 -1.010 0.000 0.850 510 R HN 0.570 nan 8.270 nan 0.000 0.433 511 F N 1.793 121.557 119.950 -0.309 0.000 2.069 511 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 511 F C 2.120 177.911 175.800 -0.016 0.000 1.113 511 F CA 1.544 59.493 58.000 -0.084 0.000 1.214 511 F CB -0.286 38.625 39.000 -0.147 0.000 0.978 511 F HN -0.127 nan 8.300 nan 0.000 0.474 512 I N -0.300 120.344 120.570 0.125 0.000 2.163 512 I HA -0.366 3.803 4.170 -0.002 0.000 0.243 512 I C 2.306 178.364 176.117 -0.099 0.000 1.085 512 I CA 1.238 62.576 61.300 0.064 0.000 1.347 512 I CB -0.466 37.678 38.000 0.240 0.000 1.044 512 I HN 0.200 nan 8.210 nan 0.000 0.408 513 M N -0.276 119.289 119.600 -0.058 0.000 2.296 513 M HA -0.110 4.369 4.480 -0.002 0.000 0.265 513 M C 2.434 178.638 176.300 -0.161 0.000 1.064 513 M CA 1.431 56.658 55.300 -0.122 0.000 1.109 513 M CB -1.288 31.318 32.600 0.009 0.000 1.396 513 M HN 0.107 nan 8.290 nan 0.000 0.430 514 S N 0.158 115.793 115.700 -0.108 0.000 2.414 514 S HA -0.022 4.447 4.470 -0.002 0.000 0.227 514 S C 2.160 176.635 174.600 -0.209 0.000 1.022 514 S CA 0.606 58.749 58.200 -0.094 0.000 0.958 514 S CB -0.077 63.155 63.200 0.054 0.000 0.797 514 S HN 0.241 nan 8.310 nan 0.000 0.493 515 V N 2.310 122.037 119.914 -0.312 0.000 2.343 515 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 515 V C 2.420 178.445 176.094 -0.115 0.000 1.051 515 V CA 1.832 63.980 62.300 -0.254 0.000 1.036 515 V CB -0.503 31.149 31.823 -0.284 0.000 0.654 515 V HN 0.458 nan 8.190 nan 0.000 0.451 516 K N 0.467 120.601 120.400 -0.443 0.000 2.063 516 K HA -0.265 4.053 4.320 -0.002 0.000 0.208 516 K C 2.214 178.604 176.600 -0.350 0.000 1.048 516 K CA 1.995 57.770 56.287 -0.853 0.000 0.928 516 K CB -0.200 31.354 32.500 -1.577 0.000 0.713 516 K HN 0.342 nan 8.250 nan 0.000 0.442 517 K N 0.183 120.427 120.400 -0.260 0.000 2.442 517 K HA -0.032 4.287 4.320 -0.002 0.000 0.198 517 K C 0.835 177.391 176.600 -0.073 0.000 1.042 517 K CA 0.858 57.060 56.287 -0.141 0.000 0.958 517 K CB 0.164 32.595 32.500 -0.114 0.000 0.766 517 K HN 0.219 nan 8.250 nan 0.000 0.474 518 N N -0.208 118.448 118.700 -0.074 0.000 2.235 518 N HA -0.001 4.737 4.740 -0.002 0.000 0.209 518 N C -0.971 174.466 175.510 -0.121 0.000 1.122 518 N CA 0.124 53.120 53.050 -0.090 0.000 0.845 518 N CB 0.495 38.897 38.487 -0.143 0.000 1.004 518 N HN 0.079 nan 8.380 nan 0.000 0.499 519 Y N 1.187 121.477 120.300 -0.016 0.000 2.334 519 Y HA 0.310 4.859 4.550 -0.002 0.000 0.328 519 Y C 0.939 176.870 175.900 0.051 0.000 1.130 519 Y CA -0.540 57.589 58.100 0.049 0.000 1.163 519 Y CB 1.118 39.647 38.460 0.115 0.000 1.207 519 Y HN -0.292 nan 8.280 nan 0.000 0.471 520 R N 1.816 122.441 120.500 0.210 0.000 2.553 520 R HA 0.414 4.753 4.340 -0.002 0.000 0.263 520 R C -0.249 176.144 176.300 0.155 0.000 1.066 520 R CA -0.999 55.192 56.100 0.152 0.000 1.135 520 R CB 0.696 31.078 30.300 0.137 0.000 1.148 520 R HN 0.621 nan 8.270 nan 0.000 0.558 521 R N 1.365 121.931 120.500 0.111 0.000 4.496 521 R HA 0.090 4.429 4.340 -0.002 0.000 0.211 521 R C 0.079 176.427 176.300 0.081 0.000 1.738 521 R CA -0.199 55.957 56.100 0.093 0.000 1.528 521 R CB -0.411 29.930 30.300 0.069 0.000 1.414 521 R HN 0.323 nan 8.270 nan 0.000 0.812 522 V N -2.273 117.695 119.914 0.089 0.000 2.973 522 V HA 0.379 4.498 4.120 -0.002 0.000 0.314 522 V C -1.849 174.257 176.094 0.019 0.000 1.066 522 V CA -2.123 60.213 62.300 0.060 0.000 1.021 522 V CB 1.612 33.491 31.823 0.094 0.000 1.076 522 V HN 0.108 nan 8.190 nan 0.000 0.462 523 P HA -0.077 nan 4.420 nan 0.000 0.217 523 P C 0.653 177.924 177.300 -0.047 0.000 1.150 523 P CA 1.748 64.825 63.100 -0.038 0.000 0.832 523 P CB 0.048 31.702 31.700 -0.075 0.000 0.787 524 Y N -2.162 117.965 120.300 -0.288 0.000 2.769 524 Y HA 0.218 4.766 4.550 -0.002 0.000 0.266 524 Y C 0.653 176.229 175.900 -0.540 0.000 1.091 524 Y CA 0.194 58.014 58.100 -0.465 0.000 1.272 524 Y CB -0.373 37.659 38.460 -0.714 0.000 1.469 524 Y HN -0.157 nan 8.280 nan 0.000 0.475 525 H N 2.331 121.084 119.070 -0.529 0.000 3.220 525 H HA 0.209 4.764 4.556 -0.002 0.000 0.225 525 H C -0.624 174.598 175.328 -0.176 0.000 1.869 525 H CA -0.003 55.679 56.048 -0.610 0.000 1.428 525 H CB -0.885 28.346 29.762 -0.886 0.000 1.792 525 H HN 0.399 nan 8.280 nan 0.000 0.595 526 N N -1.403 117.224 118.700 -0.122 0.000 3.100 526 N HA -0.007 4.732 4.740 -0.002 0.000 0.344 526 N C 0.967 176.343 175.510 -0.225 0.000 1.413 526 N CA -1.132 51.944 53.050 0.043 0.000 0.752 526 N CB 0.148 38.659 38.487 0.040 0.000 1.519 526 N HN 0.370 nan 8.380 nan 0.000 0.620 527 W N 0.346 121.419 121.300 -0.378 0.000 2.338 527 W HA -0.181 4.478 4.660 -0.002 0.000 0.304 527 W C 1.420 177.636 176.519 -0.505 0.000 1.212 527 W CA 1.729 58.737 57.345 -0.563 0.000 1.264 527 W CB 0.036 29.401 29.460 -0.158 0.000 1.142 527 W HN 0.678 nan 8.180 nan 0.000 0.512 528 K N -0.213 119.899 120.400 -0.480 0.000 2.057 528 K HA -0.331 3.988 4.320 -0.002 0.000 0.207 528 K C 2.112 178.226 176.600 -0.810 0.000 1.049 528 K CA 2.153 57.863 56.287 -0.961 0.000 0.931 528 K CB -0.799 31.360 32.500 -0.568 0.000 0.714 528 K HN 0.181 nan 8.250 nan 0.000 0.440 529 H N 0.162 118.834 119.070 -0.664 0.000 2.319 529 H HA -0.054 4.501 4.556 -0.002 0.000 0.299 529 H C 1.656 176.686 175.328 -0.497 0.000 1.092 529 H CA 2.138 57.827 56.048 -0.598 0.000 1.302 529 H CB -0.327 28.994 29.762 -0.736 0.000 1.373 529 H HN 0.332 nan 8.280 nan 0.000 0.497 530 A N 0.028 122.431 122.820 -0.696 0.000 1.883 530 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 530 A C 2.699 179.902 177.584 -0.634 0.000 1.186 530 A CA 2.041 53.699 52.037 -0.632 0.000 0.624 530 A CB -0.993 17.513 19.000 -0.824 0.000 0.822 530 A HN 0.348 nan 8.150 nan 0.000 0.444 531 V N -0.476 118.893 119.914 -0.909 0.000 2.548 531 V HA -0.180 3.939 4.120 -0.002 0.000 0.249 531 V C 2.652 178.465 176.094 -0.467 0.000 1.055 531 V CA 2.269 64.115 62.300 -0.757 0.000 1.065 531 V CB -1.253 29.921 31.823 -1.082 0.000 0.681 531 V HN 0.594 nan 8.190 nan 0.000 0.462 532 T N 0.228 114.461 114.554 -0.535 0.000 2.746 532 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 532 T C 1.974 176.570 174.700 -0.175 0.000 1.039 532 T CA 1.631 63.542 62.100 -0.316 0.000 1.142 532 T CB -0.170 68.501 68.868 -0.327 0.000 0.866 532 T HN 0.300 nan 8.240 nan 0.000 0.444 533 V N 1.667 121.396 119.914 -0.307 0.000 2.358 533 V HA -0.123 3.996 4.120 -0.002 0.000 0.246 533 V C 2.882 178.906 176.094 -0.116 0.000 1.047 533 V CA 1.587 63.738 62.300 -0.249 0.000 1.035 533 V CB -1.181 30.376 31.823 -0.443 0.000 0.658 533 V HN 0.512 nan 8.190 nan 0.000 0.452 534 A N -0.537 122.234 122.820 -0.081 0.000 1.933 534 A HA -0.290 4.029 4.320 -0.002 0.000 0.218 534 A C 2.267 179.922 177.584 0.118 0.000 1.175 534 A CA 1.958 54.042 52.037 0.079 0.000 0.628 534 A CB -0.883 18.242 19.000 0.208 0.000 0.814 534 A HN 0.726 nan 8.150 nan 0.000 0.444 535 H N -0.874 118.220 119.070 0.040 0.000 2.389 535 H HA -0.163 4.392 4.556 -0.002 0.000 0.299 535 H C 2.217 177.635 175.328 0.150 0.000 1.081 535 H CA 1.901 58.015 56.048 0.110 0.000 1.345 535 H CB -0.501 29.324 29.762 0.106 0.000 1.393 535 H HN 0.489 nan 8.280 nan 0.000 0.520 536 C N 0.884 120.161 119.300 -0.039 0.000 2.425 536 C HA -0.145 4.313 4.460 -0.002 0.000 0.277 536 C C 2.949 177.921 174.990 -0.030 0.000 1.280 536 C CA 1.270 60.278 59.018 -0.017 0.000 1.744 536 C CB -1.152 26.647 27.740 0.100 0.000 1.989 536 C HN 0.662 nan 8.230 nan 0.000 0.491 537 M N -0.230 119.358 119.600 -0.020 0.000 2.117 537 M HA -0.097 4.382 4.480 -0.002 0.000 0.262 537 M C 1.903 178.179 176.300 -0.041 0.000 1.065 537 M CA 1.926 57.209 55.300 -0.028 0.000 1.114 537 M CB -1.297 31.294 32.600 -0.015 0.000 1.361 537 M HN 0.595 nan 8.290 nan 0.000 0.408 538 Y N 0.579 120.781 120.300 -0.164 0.000 2.128 538 Y HA -0.162 4.386 4.550 -0.002 0.000 0.284 538 Y C 2.143 177.902 175.900 -0.235 0.000 1.154 538 Y CA 2.255 60.247 58.100 -0.180 0.000 1.149 538 Y CB -0.929 37.424 38.460 -0.178 0.000 0.976 538 Y HN 0.295 nan 8.280 nan 0.000 0.505 539 A N 0.469 123.044 122.820 -0.408 0.000 1.902 539 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 539 A C 2.356 179.684 177.584 -0.426 0.000 1.181 539 A CA 1.981 53.636 52.037 -0.636 0.000 0.623 539 A CB -1.142 17.378 19.000 -0.801 0.000 0.818 539 A HN 0.585 nan 8.150 nan 0.000 0.443 540 I N -0.371 120.154 120.570 -0.074 0.000 2.179 540 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 540 I C 2.412 178.516 176.117 -0.022 0.000 1.088 540 I CA 1.201 62.565 61.300 0.106 0.000 1.357 540 I CB -0.388 37.668 38.000 0.094 0.000 1.051 540 I HN 0.302 nan 8.210 nan 0.000 0.409 541 L N -0.105 121.032 121.223 -0.144 0.000 2.017 541 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 541 L C 2.769 179.607 176.870 -0.053 0.000 1.073 541 L CA 1.185 55.945 54.840 -0.132 0.000 0.745 541 L CB -0.730 41.226 42.059 -0.173 0.000 0.894 541 L HN 0.309 nan 8.230 nan 0.000 0.432 542 Q N 0.037 119.691 119.800 -0.243 0.000 2.135 542 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 542 Q C 1.843 177.779 176.000 -0.107 0.000 0.981 542 Q CA 1.307 56.959 55.803 -0.252 0.000 0.856 542 Q CB -0.427 27.969 28.738 -0.570 0.000 0.902 542 Q HN 0.581 nan 8.270 nan 0.000 0.425 543 N N 0.528 119.177 118.700 -0.085 0.000 2.463 543 N HA -0.025 4.714 4.740 -0.002 0.000 0.181 543 N C 0.259 175.831 175.510 0.103 0.000 1.078 543 N CA 0.407 53.469 53.050 0.021 0.000 0.902 543 N CB 0.250 38.795 38.487 0.097 0.000 0.970 543 N HN 0.278 nan 8.380 nan 0.000 0.451 544 N N -0.518 118.272 118.700 0.150 0.000 2.466 544 N HA -0.006 4.733 4.740 -0.002 0.000 0.272 544 N C 0.524 176.193 175.510 0.265 0.000 1.455 544 N CA -0.083 53.094 53.050 0.212 0.000 0.875 544 N CB 0.442 39.126 38.487 0.328 0.000 1.372 544 N HN 0.224 nan 8.380 nan 0.000 0.492 545 H N 2.230 121.363 119.070 0.106 0.000 2.260 545 H HA -0.195 4.360 4.556 -0.002 0.000 0.288 545 H C 2.037 177.436 175.328 0.117 0.000 1.094 545 H CA 3.246 59.353 56.048 0.099 0.000 1.197 545 H CB 0.005 29.775 29.762 0.013 0.000 1.346 545 H HN 0.235 nan 8.280 nan 0.000 0.486 546 T N -1.583 113.042 114.554 0.118 0.000 3.163 546 T HA -0.068 4.281 4.350 -0.002 0.000 0.260 546 T C 1.872 176.523 174.700 -0.082 0.000 1.156 546 T CA 0.864 62.974 62.100 0.015 0.000 1.072 546 T CB -0.285 68.616 68.868 0.056 0.000 0.937 546 T HN 0.205 nan 8.240 nan 0.000 0.528 547 L N -0.324 120.811 121.223 -0.146 0.000 2.313 547 L HA 0.424 4.763 4.340 -0.002 0.000 0.214 547 L C -0.206 176.255 176.870 -0.682 0.000 1.119 547 L CA 0.690 55.275 54.840 -0.425 0.000 0.809 547 L CB -0.337 41.375 42.059 -0.578 0.000 0.933 547 L HN 0.253 nan 8.230 nan 0.000 0.449 548 F N -1.056 118.839 119.950 -0.092 0.000 2.507 548 F HA 0.455 4.981 4.527 -0.002 0.000 0.327 548 F C 0.977 176.700 175.800 -0.128 0.000 1.068 548 F CA -0.852 57.089 58.000 -0.098 0.000 0.965 548 F CB 0.859 39.798 39.000 -0.100 0.000 1.192 548 F HN -0.208 nan 8.300 nan 0.000 0.476 549 T N -2.604 111.996 114.554 0.077 0.000 2.788 549 T HA 0.130 4.478 4.350 -0.002 0.000 0.287 549 T C 0.725 175.428 174.700 0.004 0.000 1.007 549 T CA -0.695 61.413 62.100 0.013 0.000 1.005 549 T CB 0.838 69.714 68.868 0.013 0.000 1.012 549 T HN 0.549 nan 8.240 nan 0.000 0.530 550 D N -0.005 120.385 120.400 -0.016 0.000 2.144 550 D HA -0.085 4.554 4.640 -0.002 0.000 0.199 550 D C 1.928 178.230 176.300 0.003 0.000 0.984 550 D CA 0.740 54.728 54.000 -0.019 0.000 0.834 550 D CB -0.108 40.681 40.800 -0.019 0.000 0.955 550 D HN 0.353 nan 8.370 nan 0.000 0.465 551 L N 1.530 122.759 121.223 0.010 0.000 2.046 551 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 551 L C 2.027 178.913 176.870 0.027 0.000 1.077 551 L CA 1.679 56.530 54.840 0.017 0.000 0.747 551 L CB -0.369 41.690 42.059 -0.000 0.000 0.896 551 L HN -0.059 nan 8.230 nan 0.000 0.432 552 E N -1.024 119.199 120.200 0.038 0.000 2.072 552 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 552 E C 2.267 178.884 176.600 0.027 0.000 0.985 552 E CA 0.966 57.397 56.400 0.052 0.000 0.801 552 E CB -0.103 29.677 29.700 0.133 0.000 0.750 552 E HN 0.473 nan 8.360 nan 0.000 0.452 553 R N 1.173 121.684 120.500 0.019 0.000 2.075 553 R HA -0.132 4.207 4.340 -0.002 0.000 0.232 553 R C 2.487 178.835 176.300 0.079 0.000 1.126 553 R CA 1.597 57.694 56.100 -0.005 0.000 0.963 553 R CB -0.291 29.991 30.300 -0.030 0.000 0.858 553 R HN 0.176 nan 8.270 nan 0.000 0.435 554 K N 0.004 120.482 120.400 0.130 0.000 2.097 554 K HA -0.024 4.295 4.320 -0.002 0.000 0.205 554 K C 2.142 178.973 176.600 0.385 0.000 1.050 554 K CA 1.607 58.072 56.287 0.296 0.000 0.938 554 K CB -0.395 32.296 32.500 0.318 0.000 0.718 554 K HN 0.133 nan 8.250 nan 0.000 0.442 555 G N 2.056 110.997 108.800 0.235 0.000 2.418 555 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.217 555 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.217 555 G C 1.583 176.583 174.900 0.167 0.000 1.158 555 G CA 0.671 45.869 45.100 0.163 0.000 0.771 555 G HN 0.165 nan 8.290 nan 0.000 0.545 556 L N -0.186 121.101 121.223 0.106 0.000 2.109 556 L HA 0.076 4.414 4.340 -0.002 0.000 0.207 556 L C 2.875 179.825 176.870 0.133 0.000 1.086 556 L CA 0.374 55.256 54.840 0.070 0.000 0.760 556 L CB -0.344 41.691 42.059 -0.040 0.000 0.910 556 L HN 0.181 nan 8.230 nan 0.000 0.437 557 L N -0.611 120.725 121.223 0.188 0.000 2.056 557 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 557 L C 2.541 179.685 176.870 0.457 0.000 1.078 557 L CA 0.878 55.891 54.840 0.289 0.000 0.749 557 L CB -0.336 41.855 42.059 0.220 0.000 0.901 557 L HN 0.228 nan 8.230 nan 0.000 0.433 558 I N 0.172 121.005 120.570 0.437 0.000 2.252 558 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 558 I C 2.843 179.164 176.117 0.340 0.000 1.102 558 I CA 1.511 63.070 61.300 0.431 0.000 1.385 558 I CB -1.377 36.857 38.000 0.389 0.000 1.064 558 I HN 0.171 nan 8.210 nan 0.000 0.414 559 A N 0.120 123.109 122.820 0.281 0.000 1.908 559 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 559 A C 2.595 180.311 177.584 0.221 0.000 1.181 559 A CA 1.954 54.134 52.037 0.238 0.000 0.627 559 A CB -1.179 17.920 19.000 0.166 0.000 0.818 559 A HN 0.501 nan 8.150 nan 0.000 0.445 560 C N -1.549 117.850 119.300 0.165 0.000 2.429 560 C HA -0.051 4.407 4.460 -0.002 0.000 0.277 560 C C 2.524 177.623 174.990 0.180 0.000 1.262 560 C CA 1.114 60.190 59.018 0.097 0.000 1.733 560 C CB -1.408 26.347 27.740 0.025 0.000 2.010 560 C HN 0.666 nan 8.230 nan 0.000 0.483 561 L N 0.322 121.608 121.223 0.106 0.000 2.131 561 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 561 L C 2.036 179.008 176.870 0.170 0.000 1.092 561 L CA 1.961 56.770 54.840 -0.052 0.000 0.759 561 L CB -0.434 41.379 42.059 -0.410 0.000 0.903 561 L HN 0.411 nan 8.230 nan 0.000 0.435 562 C N -0.672 118.770 119.300 0.237 0.000 2.791 562 C HA 0.106 4.565 4.460 -0.002 0.000 0.270 562 C C 2.404 177.486 174.990 0.153 0.000 1.257 562 C CA 0.046 59.196 59.018 0.220 0.000 1.699 562 C CB -1.500 26.371 27.740 0.219 0.000 1.904 562 C HN 0.674 nan 8.230 nan 0.000 0.603 563 H N 0.931 120.067 119.070 0.110 0.000 2.518 563 H HA -0.038 4.517 4.556 -0.002 0.000 0.292 563 H C 0.605 175.820 175.328 -0.189 0.000 1.068 563 H CA 1.442 57.519 56.048 0.049 0.000 1.275 563 H CB -0.419 29.380 29.762 0.060 0.000 1.375 563 H HN 0.554 nan 8.280 nan 0.000 0.563 564 N N 0.161 118.373 118.700 -0.814 0.000 2.365 564 N HA 0.221 4.960 4.740 -0.002 0.000 0.257 564 N C -0.621 174.412 175.510 -0.794 0.000 1.287 564 N CA -0.317 52.074 53.050 -1.099 0.000 0.882 564 N CB 0.926 39.140 38.487 -0.454 0.000 1.250 564 N HN 0.059 nan 8.380 nan 0.000 0.507 565 L N 1.271 122.082 121.223 -0.687 0.000 2.578 565 L HA -0.077 4.261 4.340 -0.002 0.000 0.279 565 L C 0.560 177.302 176.870 -0.215 0.000 1.227 565 L CA 0.715 55.126 54.840 -0.716 0.000 0.900 565 L CB 0.144 41.965 42.059 -0.397 0.000 1.144 565 L HN 0.346 nan 8.230 nan 0.000 0.496 566 D N 0.857 121.087 120.400 -0.284 0.000 2.945 566 D HA -0.262 4.377 4.640 -0.002 0.000 0.225 566 D C 0.310 176.711 176.300 0.169 0.000 1.158 566 D CA 0.688 54.692 54.000 0.007 0.000 0.805 566 D CB -0.895 39.958 40.800 0.089 0.000 1.098 566 D HN 0.515 nan 8.370 nan 0.000 0.426 567 H N 0.232 119.369 119.070 0.112 0.000 2.848 567 H HA 0.246 4.801 4.556 -0.002 0.000 0.341 567 H C 1.092 176.496 175.328 0.127 0.000 1.060 567 H CA 0.524 56.682 56.048 0.183 0.000 1.444 567 H CB 0.717 30.562 29.762 0.138 0.000 1.446 567 H HN 0.090 nan 8.280 nan 0.000 0.583 568 R N 2.132 122.695 120.500 0.105 0.000 2.362 568 R HA 0.174 4.513 4.340 -0.002 0.000 0.227 568 R C 1.358 177.860 176.300 0.336 0.000 0.905 568 R CA 0.529 56.758 56.100 0.214 0.000 1.067 568 R CB 0.495 30.875 30.300 0.133 0.000 1.078 568 R HN 0.940 nan 8.270 nan 0.000 0.516 569 G N -0.490 108.577 108.800 0.445 0.000 2.157 569 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.239 569 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.239 569 G C -0.251 174.547 174.900 -0.169 0.000 0.982 569 G CA -0.456 44.744 45.100 0.166 0.000 0.650 569 G HN 0.194 nan 8.290 nan 0.000 0.527 570 F N 1.742 121.696 119.950 0.006 0.000 2.508 570 F HA 0.695 5.220 4.527 -0.002 0.000 0.325 570 F C 0.935 176.729 175.800 -0.010 0.000 1.090 570 F CA -0.402 57.542 58.000 -0.094 0.000 0.945 570 F CB 1.969 40.798 39.000 -0.285 0.000 1.156 570 F HN 0.252 nan 8.300 nan 0.000 0.463 571 S N 1.177 117.028 115.700 0.250 0.000 2.645 571 S HA 0.212 4.681 4.470 -0.002 0.000 0.266 571 S C 0.823 175.551 174.600 0.212 0.000 1.258 571 S CA -0.698 57.638 58.200 0.227 0.000 0.990 571 S CB 0.752 64.090 63.200 0.231 0.000 0.967 571 S HN 0.608 nan 8.310 nan 0.000 0.556 572 N N 1.133 119.927 118.700 0.157 0.000 2.223 572 N HA -0.056 4.683 4.740 -0.002 0.000 0.185 572 N C 1.824 177.422 175.510 0.147 0.000 1.016 572 N CA 1.266 54.391 53.050 0.125 0.000 0.863 572 N CB -0.872 37.678 38.487 0.106 0.000 0.983 572 N HN 0.629 nan 8.380 nan 0.000 0.429 573 S N 0.171 115.971 115.700 0.167 0.000 2.368 573 S HA -0.153 4.316 4.470 -0.002 0.000 0.225 573 S C 1.762 176.485 174.600 0.203 0.000 1.030 573 S CA 0.789 59.077 58.200 0.147 0.000 0.999 573 S CB -0.386 62.897 63.200 0.138 0.000 0.844 573 S HN 0.464 nan 8.310 nan 0.000 0.459 574 Y N 2.251 122.675 120.300 0.206 0.000 2.114 574 Y HA -0.088 4.461 4.550 -0.001 0.000 0.284 574 Y C 1.957 178.048 175.900 0.318 0.000 1.143 574 Y CA 1.371 59.686 58.100 0.357 0.000 1.135 574 Y CB -0.419 38.290 38.460 0.416 0.000 0.980 574 Y HN 0.123 nan 8.280 nan 0.000 0.499 575 L N -0.108 121.327 121.223 0.353 0.000 2.042 575 L HA -0.297 4.042 4.340 -0.002 0.000 0.210 575 L C 2.433 179.365 176.870 0.104 0.000 1.076 575 L CA 1.838 56.793 54.840 0.192 0.000 0.749 575 L CB -0.683 41.425 42.059 0.082 0.000 0.893 575 L HN 0.345 nan 8.230 nan 0.000 0.432 576 Q N -0.210 119.627 119.800 0.062 0.000 2.137 576 Q HA -0.139 4.200 4.340 -0.002 0.000 0.198 576 Q C 2.219 178.156 176.000 -0.104 0.000 0.960 576 Q CA 0.963 56.766 55.803 -0.000 0.000 0.847 576 Q CB 0.069 28.814 28.738 0.011 0.000 0.915 576 Q HN 0.428 nan 8.270 nan 0.000 0.448 577 K N 0.009 120.291 120.400 -0.196 0.000 2.147 577 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 577 K C 0.571 176.687 176.600 -0.806 0.000 1.049 577 K CA 0.980 56.955 56.287 -0.520 0.000 0.936 577 K CB 0.131 32.214 32.500 -0.695 0.000 0.722 577 K HN 0.121 nan 8.250 nan 0.000 0.446 578 F N 1.093 120.918 119.950 -0.208 0.000 2.850 578 F HA 0.158 4.684 4.527 -0.001 0.000 0.306 578 F C -0.524 175.202 175.800 -0.124 0.000 1.162 578 F CA -0.759 57.114 58.000 -0.211 0.000 1.327 578 F CB 0.212 38.978 39.000 -0.390 0.000 0.953 578 F HN -0.105 nan 8.300 nan 0.000 0.507 579 D N 0.772 121.167 120.400 -0.009 0.000 2.704 579 D HA -0.286 4.353 4.640 -0.002 0.000 0.232 579 D C 0.373 176.690 176.300 0.029 0.000 1.183 579 D CA 0.701 54.703 54.000 0.002 0.000 0.647 579 D CB -1.262 39.523 40.800 -0.025 0.000 1.013 579 D HN 0.433 nan 8.370 nan 0.000 0.415 580 H N -0.392 118.668 119.070 -0.017 0.000 2.790 580 H HA 0.062 4.617 4.556 -0.002 0.000 0.358 580 H C -1.430 173.868 175.328 -0.050 0.000 1.103 580 H CA -1.057 54.974 56.048 -0.029 0.000 1.426 580 H CB 1.045 30.799 29.762 -0.015 0.000 1.424 580 H HN -0.095 nan 8.280 nan 0.000 0.599 581 P HA -0.164 nan 4.420 nan 0.000 0.217 581 P C 1.779 179.071 177.300 -0.014 0.000 1.148 581 P CA 1.169 64.159 63.100 -0.184 0.000 0.834 581 P CB 0.177 31.700 31.700 -0.296 0.000 0.783 582 L N -1.427 119.953 121.223 0.260 0.000 2.141 582 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 582 L C 2.374 179.295 176.870 0.085 0.000 1.094 582 L CA 1.392 56.309 54.840 0.129 0.000 0.763 582 L CB -0.979 41.140 42.059 0.099 0.000 0.908 582 L HN -0.030 nan 8.230 nan 0.000 0.437 583 A N -0.261 122.625 122.820 0.111 0.000 2.014 583 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 583 A C 2.462 180.059 177.584 0.022 0.000 1.163 583 A CA 1.394 53.477 52.037 0.076 0.000 0.652 583 A CB -0.417 18.625 19.000 0.070 0.000 0.808 583 A HN 0.389 nan 8.150 nan 0.000 0.449 584 A N -0.698 122.109 122.820 -0.021 0.000 1.930 584 A HA 0.131 4.450 4.320 -0.002 0.000 0.215 584 A C 2.037 179.560 177.584 -0.102 0.000 1.176 584 A CA 1.454 53.458 52.037 -0.054 0.000 0.632 584 A CB -0.425 18.534 19.000 -0.068 0.000 0.819 584 A HN 0.544 nan 8.150 nan 0.000 0.445 585 L N -1.782 119.317 121.223 -0.205 0.000 2.095 585 L HA 0.081 4.420 4.340 -0.002 0.000 0.204 585 L C -0.278 176.344 176.870 -0.412 0.000 1.080 585 L CA 1.313 55.903 54.840 -0.416 0.000 0.759 585 L CB -0.255 41.362 42.059 -0.737 0.000 0.914 585 L HN 0.384 nan 8.230 nan 0.000 0.439 586 Y N -0.512 119.804 120.300 0.026 0.000 2.686 586 Y HA 0.289 4.838 4.550 -0.002 0.000 0.331 586 Y C 1.586 177.500 175.900 0.023 0.000 0.996 586 Y CA -0.508 57.610 58.100 0.030 0.000 1.293 586 Y CB 0.359 38.839 38.460 0.034 0.000 1.092 586 Y HN 0.088 nan 8.280 nan 0.000 0.524 587 S N 0.397 116.181 115.700 0.140 0.000 2.387 587 S HA -0.110 4.359 4.470 -0.002 0.000 0.230 587 S C 0.880 175.532 174.600 0.086 0.000 1.035 587 S CA 1.510 59.761 58.200 0.085 0.000 1.014 587 S CB -0.458 62.776 63.200 0.057 0.000 0.836 587 S HN 0.647 nan 8.310 nan 0.000 0.466 588 T N -2.800 111.813 114.554 0.099 0.000 2.916 588 T HA 0.641 4.990 4.350 -0.002 0.000 0.292 588 T C -0.057 174.691 174.700 0.079 0.000 1.064 588 T CA -0.165 61.982 62.100 0.079 0.000 1.011 588 T CB 1.482 70.388 68.868 0.063 0.000 1.152 588 T HN 0.352 nan 8.240 nan 0.000 0.510 589 S N 0.757 116.497 115.700 0.067 0.000 3.559 589 S HA -0.203 4.266 4.470 -0.002 0.000 0.369 589 S C 1.409 176.021 174.600 0.020 0.000 0.987 589 S CA 0.878 59.109 58.200 0.051 0.000 1.187 589 S CB -2.230 60.992 63.200 0.036 0.000 0.914 589 S HN 0.944 nan 8.310 nan 0.000 0.480 590 T N 1.767 116.352 114.554 0.052 0.000 2.580 590 T HA -0.191 4.158 4.350 -0.002 0.000 0.265 590 T C 2.012 176.680 174.700 -0.054 0.000 1.063 590 T CA 1.688 63.829 62.100 0.068 0.000 1.170 590 T CB -0.203 68.719 68.868 0.090 0.000 0.863 590 T HN 0.413 nan 8.240 nan 0.000 0.418 591 M N 0.877 120.413 119.600 -0.106 0.000 2.159 591 M HA -0.028 4.450 4.480 -0.002 0.000 0.263 591 M C 2.193 178.193 176.300 -0.499 0.000 1.063 591 M CA 1.441 56.551 55.300 -0.317 0.000 1.110 591 M CB -1.249 31.194 32.600 -0.262 0.000 1.374 591 M HN 0.231 nan 8.290 nan 0.000 0.411 592 E N 0.141 120.256 120.200 -0.141 0.000 2.077 592 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 592 E C 2.079 178.628 176.600 -0.084 0.000 0.989 592 E CA 1.099 57.520 56.400 0.034 0.000 0.800 592 E CB -0.322 29.442 29.700 0.107 0.000 0.746 592 E HN 0.559 nan 8.360 nan 0.000 0.452 593 Q N -0.672 118.969 119.800 -0.264 0.000 2.119 593 Q HA -0.192 4.147 4.340 -0.002 0.000 0.201 593 Q C 1.996 177.637 176.000 -0.598 0.000 0.972 593 Q CA 1.444 56.958 55.803 -0.482 0.000 0.847 593 Q CB -0.190 28.020 28.738 -0.880 0.000 0.903 593 Q HN 0.417 nan 8.270 nan 0.000 0.433 594 H N 0.285 118.947 119.070 -0.680 0.000 2.357 594 H HA -0.122 4.433 4.556 -0.002 0.000 0.301 594 H C 1.799 177.015 175.328 -0.187 0.000 1.082 594 H CA 1.725 57.560 56.048 -0.355 0.000 1.342 594 H CB 0.073 29.686 29.762 -0.247 0.000 1.389 594 H HN 0.282 nan 8.280 nan 0.000 0.511 595 H N -1.074 117.925 119.070 -0.118 0.000 2.387 595 H HA -0.144 4.410 4.556 -0.002 0.000 0.299 595 H C 2.050 177.337 175.328 -0.069 0.000 1.090 595 H CA 1.413 57.387 56.048 -0.125 0.000 1.332 595 H CB -0.833 28.928 29.762 -0.002 0.000 1.386 595 H HN 0.420 nan 8.280 nan 0.000 0.516 596 F N 1.256 121.191 119.950 -0.025 0.000 2.146 596 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 596 F C 2.738 178.511 175.800 -0.046 0.000 1.096 596 F CA 1.300 59.289 58.000 -0.018 0.000 1.275 596 F CB -0.410 38.572 39.000 -0.030 0.000 1.008 596 F HN 0.016 nan 8.300 nan 0.000 0.480 597 S N -0.330 115.241 115.700 -0.215 0.000 2.382 597 S HA -0.207 4.262 4.470 -0.002 0.000 0.228 597 S C 2.052 176.484 174.600 -0.279 0.000 1.027 597 S CA 1.367 59.416 58.200 -0.251 0.000 0.991 597 S CB -0.379 62.788 63.200 -0.054 0.000 0.823 597 S HN 0.513 nan 8.310 nan 0.000 0.469 598 Q N 0.255 119.865 119.800 -0.316 0.000 2.119 598 Q HA -0.063 4.276 4.340 -0.002 0.000 0.201 598 Q C 2.319 178.213 176.000 -0.178 0.000 0.972 598 Q CA 1.715 57.358 55.803 -0.266 0.000 0.847 598 Q CB -1.038 27.502 28.738 -0.331 0.000 0.903 598 Q HN 0.580 nan 8.270 nan 0.000 0.433 599 T N 0.963 115.416 114.554 -0.169 0.000 2.708 599 T HA -0.089 4.260 4.350 -0.002 0.000 0.266 599 T C 2.117 176.774 174.700 -0.072 0.000 1.037 599 T CA 1.321 63.382 62.100 -0.065 0.000 1.146 599 T CB -0.237 68.641 68.868 0.017 0.000 0.865 599 T HN 0.038 nan 8.240 nan 0.000 0.435 600 V N 1.562 121.312 119.914 -0.273 0.000 2.407 600 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 600 V C 2.693 178.754 176.094 -0.056 0.000 1.055 600 V CA 1.696 63.882 62.300 -0.189 0.000 1.049 600 V CB -0.791 30.828 31.823 -0.341 0.000 0.662 600 V HN 0.434 nan 8.190 nan 0.000 0.455 601 S N -0.208 115.449 115.700 -0.071 0.000 2.382 601 S HA -0.097 4.372 4.470 -0.002 0.000 0.228 601 S C 1.852 176.434 174.600 -0.030 0.000 1.027 601 S CA 1.509 59.706 58.200 -0.005 0.000 0.991 601 S CB -0.291 62.945 63.200 0.060 0.000 0.823 601 S HN 0.522 nan 8.310 nan 0.000 0.469 602 I N 1.020 121.565 120.570 -0.042 0.000 2.353 602 I HA -0.111 4.058 4.170 -0.002 0.000 0.248 602 I C 1.843 177.995 176.117 0.059 0.000 1.119 602 I CA 0.921 62.174 61.300 -0.079 0.000 1.417 602 I CB -0.271 37.634 38.000 -0.158 0.000 1.078 602 I HN 0.230 nan 8.210 nan 0.000 0.421 603 L N 0.126 121.465 121.223 0.192 0.000 2.265 603 L HA -0.206 4.133 4.340 -0.002 0.000 0.215 603 L C 2.201 179.162 176.870 0.152 0.000 1.117 603 L CA 1.198 56.189 54.840 0.253 0.000 0.782 603 L CB -0.426 41.794 42.059 0.268 0.000 0.914 603 L HN 0.340 nan 8.230 nan 0.000 0.441 604 Q N -0.279 119.564 119.800 0.072 0.000 2.451 604 Q HA 0.107 4.446 4.340 -0.002 0.000 0.206 604 Q C 0.300 176.288 176.000 -0.020 0.000 0.947 604 Q CA 0.022 55.847 55.803 0.036 0.000 0.937 604 Q CB 0.242 28.993 28.738 0.023 0.000 1.025 604 Q HN 0.469 nan 8.270 nan 0.000 0.511 605 L N 1.848 123.016 121.223 -0.091 0.000 2.426 605 L HA 0.067 4.405 4.340 -0.002 0.000 0.271 605 L C 0.390 177.245 176.870 -0.025 0.000 1.169 605 L CA -0.210 54.506 54.840 -0.207 0.000 0.836 605 L CB 0.478 42.133 42.059 -0.673 0.000 1.112 605 L HN 0.092 nan 8.230 nan 0.000 0.465 606 E N 2.065 122.268 120.200 0.006 0.000 2.585 606 E HA 0.010 4.359 4.350 -0.002 0.000 0.252 606 E C 0.999 177.702 176.600 0.170 0.000 0.981 606 E CA 0.819 57.259 56.400 0.068 0.000 0.943 606 E CB 0.189 29.909 29.700 0.034 0.000 0.923 606 E HN 0.874 nan 8.360 nan 0.000 0.486 607 G N 3.384 112.234 108.800 0.084 0.000 2.153 607 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.252 607 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.252 607 G C 0.331 175.200 174.900 -0.051 0.000 0.994 607 G CA 0.622 45.714 45.100 -0.014 0.000 0.698 607 G HN 0.714 nan 8.290 nan 0.000 0.521 608 H N -0.770 118.274 119.070 -0.044 0.000 2.705 608 H HA 0.225 4.780 4.556 -0.002 0.000 0.269 608 H C 1.215 176.567 175.328 0.040 0.000 0.998 608 H CA 0.085 56.145 56.048 0.021 0.000 1.193 608 H CB 0.437 30.244 29.762 0.074 0.000 1.485 608 H HN 0.273 nan 8.280 nan 0.000 0.521 609 N N 2.228 120.999 118.700 0.119 0.000 2.605 609 N HA -0.015 4.724 4.740 -0.002 0.000 0.258 609 N C 1.199 176.684 175.510 -0.041 0.000 1.156 609 N CA -0.063 53.033 53.050 0.077 0.000 1.008 609 N CB -0.040 38.531 38.487 0.140 0.000 1.354 609 N HN 0.514 nan 8.380 nan 0.000 0.509 610 I N -1.092 119.288 120.570 -0.317 0.000 2.916 610 I HA -0.057 4.112 4.170 -0.002 0.000 0.267 610 I C 0.389 176.367 176.117 -0.231 0.000 1.263 610 I CA 1.044 62.065 61.300 -0.464 0.000 1.471 610 I CB -0.344 36.954 38.000 -1.171 0.000 1.089 610 I HN 0.151 nan 8.210 nan 0.000 0.468 611 F N 0.720 120.757 119.950 0.144 0.000 2.695 611 F HA 0.204 4.730 4.527 -0.002 0.000 0.303 611 F C 2.348 178.362 175.800 0.356 0.000 1.091 611 F CA -0.239 57.936 58.000 0.293 0.000 1.300 611 F CB 0.108 39.248 39.000 0.234 0.000 1.071 611 F HN -0.052 nan 8.300 nan 0.000 0.578 612 S N -0.154 115.755 115.700 0.348 0.000 2.419 612 S HA -0.190 4.279 4.470 -0.002 0.000 0.235 612 S C 2.161 176.831 174.600 0.116 0.000 1.019 612 S CA 1.941 60.228 58.200 0.145 0.000 0.982 612 S CB -0.606 62.626 63.200 0.053 0.000 0.789 612 S HN 0.529 nan 8.310 nan 0.000 0.490 613 T N 0.084 114.732 114.554 0.157 0.000 3.160 613 T HA 0.245 4.594 4.350 -0.002 0.000 0.257 613 T C 0.535 175.311 174.700 0.126 0.000 1.147 613 T CA 0.056 62.223 62.100 0.112 0.000 1.064 613 T CB -0.446 68.478 68.868 0.094 0.000 0.949 613 T HN 0.169 nan 8.240 nan 0.000 0.526 614 L N 2.787 124.131 121.223 0.202 0.000 2.436 614 L HA 0.352 4.691 4.340 -0.002 0.000 0.265 614 L C 1.095 178.050 176.870 0.142 0.000 1.168 614 L CA -0.889 54.063 54.840 0.187 0.000 0.815 614 L CB 0.660 42.882 42.059 0.271 0.000 1.109 614 L HN 0.301 nan 8.230 nan 0.000 0.462 615 S N -0.004 115.758 115.700 0.103 0.000 2.580 615 S HA -0.017 4.452 4.470 -0.002 0.000 0.266 615 S C 1.263 175.925 174.600 0.103 0.000 1.354 615 S CA -0.184 58.062 58.200 0.075 0.000 1.008 615 S CB 1.096 64.330 63.200 0.055 0.000 0.898 615 S HN 0.763 nan 8.310 nan 0.000 0.555 616 S N 0.892 116.634 115.700 0.070 0.000 2.383 616 S HA -0.173 4.296 4.470 -0.002 0.000 0.229 616 S C 1.971 176.647 174.600 0.125 0.000 1.030 616 S CA 1.347 59.599 58.200 0.087 0.000 1.002 616 S CB -1.206 62.020 63.200 0.043 0.000 0.829 616 S HN 0.830 nan 8.310 nan 0.000 0.467 617 S N 1.585 117.337 115.700 0.085 0.000 2.355 617 S HA -0.116 4.353 4.470 -0.002 0.000 0.222 617 S C 1.973 176.614 174.600 0.069 0.000 1.031 617 S CA 1.263 59.503 58.200 0.068 0.000 0.993 617 S CB -0.554 62.672 63.200 0.043 0.000 0.859 617 S HN 0.693 nan 8.310 nan 0.000 0.453 618 E N -0.867 119.378 120.200 0.076 0.000 2.150 618 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 618 E C 1.776 178.408 176.600 0.053 0.000 0.985 618 E CA 0.995 57.428 56.400 0.054 0.000 0.814 618 E CB -0.252 29.484 29.700 0.059 0.000 0.752 618 E HN 0.729 nan 8.360 nan 0.000 0.466 619 Y N 2.305 122.606 120.300 0.003 0.000 2.145 619 Y HA -0.203 4.345 4.550 -0.002 0.000 0.286 619 Y C 1.924 177.807 175.900 -0.028 0.000 1.145 619 Y CA 1.804 59.901 58.100 -0.004 0.000 1.148 619 Y CB 0.078 38.563 38.460 0.042 0.000 0.981 619 Y HN -0.023 nan 8.280 nan 0.000 0.507 620 E N -0.322 119.940 120.200 0.103 0.000 2.077 620 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 620 E C 2.151 178.712 176.600 -0.064 0.000 0.989 620 E CA 1.460 57.877 56.400 0.029 0.000 0.800 620 E CB -0.218 29.533 29.700 0.085 0.000 0.746 620 E HN 0.645 nan 8.360 nan 0.000 0.452 621 Q N 0.401 120.168 119.800 -0.055 0.000 2.050 621 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 621 Q C 2.408 178.328 176.000 -0.134 0.000 0.980 621 Q CA 1.191 56.952 55.803 -0.070 0.000 0.840 621 Q CB -0.127 28.587 28.738 -0.040 0.000 0.898 621 Q HN 0.144 nan 8.270 nan 0.000 0.424 622 V N 0.761 120.540 119.914 -0.225 0.000 2.427 622 V HA -0.204 3.914 4.120 -0.002 0.000 0.248 622 V C 1.955 177.835 176.094 -0.357 0.000 1.051 622 V CA 1.318 63.414 62.300 -0.340 0.000 1.048 622 V CB -0.206 31.263 31.823 -0.590 0.000 0.666 622 V HN 0.361 nan 8.190 nan 0.000 0.456 623 L N -0.482 120.520 121.223 -0.368 0.000 2.131 623 L HA -0.107 4.232 4.340 -0.002 0.000 0.210 623 L C 2.724 179.555 176.870 -0.065 0.000 1.092 623 L CA 1.431 56.164 54.840 -0.178 0.000 0.759 623 L CB -0.492 41.476 42.059 -0.153 0.000 0.903 623 L HN 0.339 nan 8.230 nan 0.000 0.435 624 E N 0.156 120.293 120.200 -0.107 0.000 2.107 624 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 624 E C 2.259 178.784 176.600 -0.124 0.000 0.982 624 E CA 0.997 57.328 56.400 -0.115 0.000 0.809 624 E CB -0.023 29.631 29.700 -0.077 0.000 0.756 624 E HN 0.505 nan 8.360 nan 0.000 0.459 625 I N 0.696 121.205 120.570 -0.101 0.000 2.226 625 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 625 I C 2.368 178.448 176.117 -0.062 0.000 1.100 625 I CA 0.948 62.206 61.300 -0.070 0.000 1.374 625 I CB -0.229 37.736 38.000 -0.059 0.000 1.057 625 I HN 0.051 nan 8.210 nan 0.000 0.413 626 I N 0.182 120.722 120.570 -0.050 0.000 2.252 626 I HA -0.279 3.889 4.170 -0.002 0.000 0.245 626 I C 2.800 178.882 176.117 -0.058 0.000 1.102 626 I CA 1.162 62.486 61.300 0.039 0.000 1.385 626 I CB -0.415 37.685 38.000 0.167 0.000 1.064 626 I HN 0.187 nan 8.210 nan 0.000 0.414 627 R N 1.613 121.898 120.500 -0.359 0.000 2.080 627 R HA -0.204 4.135 4.340 -0.002 0.000 0.236 627 R C 2.289 178.340 176.300 -0.414 0.000 1.137 627 R CA 1.735 57.274 56.100 -0.935 0.000 0.943 627 R CB -0.073 29.481 30.300 -1.244 0.000 0.846 627 R HN 0.258 nan 8.270 nan 0.000 0.431 628 K N -0.208 120.042 120.400 -0.250 0.000 2.097 628 K HA -0.109 4.209 4.320 -0.002 0.000 0.206 628 K C 2.093 178.651 176.600 -0.071 0.000 1.049 628 K CA 1.410 57.617 56.287 -0.133 0.000 0.933 628 K CB -0.137 32.312 32.500 -0.086 0.000 0.717 628 K HN 0.248 nan 8.250 nan 0.000 0.442 629 A N 1.358 124.149 122.820 -0.049 0.000 1.898 629 A HA -0.113 4.205 4.320 -0.002 0.000 0.216 629 A C 2.107 179.708 177.584 0.028 0.000 1.181 629 A CA 1.178 53.213 52.037 -0.004 0.000 0.620 629 A CB -0.480 18.527 19.000 0.011 0.000 0.819 629 A HN 0.157 nan 8.150 nan 0.000 0.442 630 I N -0.054 120.545 120.570 0.048 0.000 2.252 630 I HA -0.186 3.983 4.170 -0.002 0.000 0.245 630 I C 2.046 178.225 176.117 0.102 0.000 1.102 630 I CA 0.725 62.102 61.300 0.129 0.000 1.385 630 I CB -0.239 37.885 38.000 0.206 0.000 1.064 630 I HN 0.223 nan 8.210 nan 0.000 0.414 631 I N 1.271 121.851 120.570 0.016 0.000 2.361 631 I HA -0.237 3.932 4.170 -0.002 0.000 0.251 631 I C 2.802 178.944 176.117 0.043 0.000 1.133 631 I CA 1.430 62.738 61.300 0.014 0.000 1.413 631 I CB -1.485 36.487 38.000 -0.047 0.000 1.073 631 I HN 0.163 nan 8.210 nan 0.000 0.424 632 A N 0.773 123.612 122.820 0.031 0.000 2.125 632 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 632 A C 2.193 179.814 177.584 0.062 0.000 1.156 632 A CA 1.922 53.982 52.037 0.038 0.000 0.671 632 A CB -1.060 17.951 19.000 0.019 0.000 0.794 632 A HN 0.569 nan 8.150 nan 0.000 0.459 633 T N -2.238 112.371 114.554 0.093 0.000 3.160 633 T HA 0.004 4.353 4.350 -0.002 0.000 0.257 633 T C 0.420 175.213 174.700 0.154 0.000 1.147 633 T CA 0.501 62.676 62.100 0.126 0.000 1.064 633 T CB -0.442 68.553 68.868 0.211 0.000 0.949 633 T HN 0.332 nan 8.240 nan 0.000 0.526 634 D N 1.113 121.594 120.400 0.135 0.000 2.344 634 D HA 0.148 4.787 4.640 -0.002 0.000 0.253 634 D C 1.136 177.518 176.300 0.138 0.000 1.255 634 D CA -0.552 53.534 54.000 0.143 0.000 0.894 634 D CB 0.250 41.121 40.800 0.118 0.000 1.067 634 D HN 0.206 nan 8.370 nan 0.000 0.492 635 L N 3.348 124.661 121.223 0.151 0.000 2.263 635 L HA -0.219 4.120 4.340 -0.002 0.000 0.216 635 L C 2.334 179.333 176.870 0.216 0.000 1.111 635 L CA 1.168 56.083 54.840 0.126 0.000 0.773 635 L CB -0.306 41.840 42.059 0.146 0.000 0.906 635 L HN 0.508 nan 8.230 nan 0.000 0.439 636 A N 0.079 123.057 122.820 0.264 0.000 1.978 636 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 636 A C 2.164 179.912 177.584 0.273 0.000 1.170 636 A CA 1.486 53.714 52.037 0.319 0.000 0.636 636 A CB -0.515 18.605 19.000 0.200 0.000 0.810 636 A HN 0.444 nan 8.150 nan 0.000 0.448 637 L N -2.135 119.185 121.223 0.163 0.000 2.341 637 L HA -0.054 4.285 4.340 -0.002 0.000 0.214 637 L C 2.439 179.331 176.870 0.036 0.000 1.115 637 L CA 0.893 55.790 54.840 0.095 0.000 0.820 637 L CB -0.560 41.539 42.059 0.067 0.000 0.944 637 L HN 0.607 nan 8.230 nan 0.000 0.452 638 Y N 0.970 121.201 120.300 -0.115 0.000 2.165 638 Y HA -0.277 4.272 4.550 -0.002 0.000 0.286 638 Y C 2.151 177.881 175.900 -0.283 0.000 1.155 638 Y CA 1.326 59.266 58.100 -0.267 0.000 1.164 638 Y CB -0.596 37.588 38.460 -0.460 0.000 0.978 638 Y HN -0.016 nan 8.280 nan 0.000 0.513 639 F N 0.434 120.127 119.950 -0.427 0.000 2.095 639 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 639 F C 2.717 178.291 175.800 -0.378 0.000 1.104 639 F CA 1.614 59.309 58.000 -0.509 0.000 1.232 639 F CB -1.085 37.816 39.000 -0.165 0.000 0.987 639 F HN 0.157 nan 8.300 nan 0.000 0.475 640 G N -0.846 107.926 108.800 -0.047 0.000 2.403 640 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 640 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 640 G C 1.421 176.250 174.900 -0.118 0.000 1.154 640 G CA 0.961 46.026 45.100 -0.058 0.000 0.784 640 G HN 0.309 nan 8.290 nan 0.000 0.538 641 N N 0.546 119.152 118.700 -0.157 0.000 2.120 641 N HA -0.103 4.635 4.740 -0.002 0.000 0.188 641 N C 2.154 177.555 175.510 -0.181 0.000 1.024 641 N CA 1.093 54.060 53.050 -0.138 0.000 0.852 641 N CB -0.276 38.152 38.487 -0.099 0.000 1.003 641 N HN 0.139 nan 8.380 nan 0.000 0.424 642 R N 1.189 121.487 120.500 -0.337 0.000 2.081 642 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 642 R C 1.973 178.165 176.300 -0.179 0.000 1.131 642 R CA 1.347 57.272 56.100 -0.292 0.000 0.960 642 R CB -0.393 29.584 30.300 -0.538 0.000 0.856 642 R HN 0.311 nan 8.270 nan 0.000 0.436 643 K N 0.141 120.436 120.400 -0.175 0.000 2.057 643 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 643 K C 2.146 178.705 176.600 -0.068 0.000 1.049 643 K CA 1.393 57.624 56.287 -0.092 0.000 0.931 643 K CB 0.032 32.490 32.500 -0.070 0.000 0.714 643 K HN 0.144 nan 8.250 nan 0.000 0.440 644 Q N 0.593 120.346 119.800 -0.079 0.000 2.050 644 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 644 Q C 2.297 178.252 176.000 -0.074 0.000 0.980 644 Q CA 1.358 57.118 55.803 -0.071 0.000 0.840 644 Q CB -0.193 28.500 28.738 -0.075 0.000 0.898 644 Q HN 0.406 nan 8.270 nan 0.000 0.424 645 L N 0.545 121.722 121.223 -0.077 0.000 2.083 645 L HA -0.208 4.130 4.340 -0.002 0.000 0.209 645 L C 2.467 179.338 176.870 0.001 0.000 1.083 645 L CA 1.127 55.933 54.840 -0.057 0.000 0.752 645 L CB -0.324 41.701 42.059 -0.057 0.000 0.899 645 L HN 0.199 nan 8.230 nan 0.000 0.433 646 E N 0.552 120.750 120.200 -0.003 0.000 2.077 646 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 646 E C 1.945 178.594 176.600 0.082 0.000 0.989 646 E CA 1.541 57.972 56.400 0.052 0.000 0.800 646 E CB 0.034 29.744 29.700 0.016 0.000 0.746 646 E HN 0.318 nan 8.360 nan 0.000 0.452 647 E N -0.240 119.974 120.200 0.023 0.000 2.072 647 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 647 E C 2.001 178.602 176.600 0.001 0.000 0.985 647 E CA 1.630 58.035 56.400 0.009 0.000 0.801 647 E CB -0.206 29.486 29.700 -0.013 0.000 0.750 647 E HN 0.378 nan 8.360 nan 0.000 0.452 648 M N -0.840 118.751 119.600 -0.014 0.000 2.159 648 M HA -0.129 4.350 4.480 -0.002 0.000 0.263 648 M C 1.949 178.257 176.300 0.013 0.000 1.063 648 M CA 1.507 56.785 55.300 -0.037 0.000 1.110 648 M CB -0.375 32.142 32.600 -0.138 0.000 1.374 648 M HN 0.208 nan 8.290 nan 0.000 0.411 649 Y N 1.322 121.594 120.300 -0.047 0.000 2.153 649 Y HA -0.197 4.352 4.550 -0.002 0.000 0.289 649 Y C 2.536 178.428 175.900 -0.014 0.000 1.127 649 Y CA 1.532 59.618 58.100 -0.024 0.000 1.131 649 Y CB -0.245 38.203 38.460 -0.020 0.000 0.995 649 Y HN 0.140 nan 8.280 nan 0.000 0.505 650 Q N -0.275 119.471 119.800 -0.089 0.000 2.124 650 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 650 Q C 2.268 178.172 176.000 -0.160 0.000 0.977 650 Q CA 2.234 57.944 55.803 -0.156 0.000 0.850 650 Q CB -1.134 27.605 28.738 0.002 0.000 0.901 650 Q HN 0.695 nan 8.270 nan 0.000 0.429 651 T N -3.385 111.110 114.554 -0.099 0.000 3.085 651 T HA 0.207 4.556 4.350 -0.002 0.000 0.263 651 T C 1.334 175.981 174.700 -0.088 0.000 1.127 651 T CA 0.828 62.883 62.100 -0.075 0.000 1.103 651 T CB 0.040 68.884 68.868 -0.039 0.000 0.921 651 T HN 0.430 nan 8.240 nan 0.000 0.510 652 G N 1.243 109.965 108.800 -0.130 0.000 2.143 652 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.248 652 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.248 652 G C 0.950 175.828 174.900 -0.036 0.000 0.991 652 G CA 0.791 45.825 45.100 -0.111 0.000 0.689 652 G HN 1.135 nan 8.290 nan 0.000 0.522 653 S N -1.308 114.387 115.700 -0.007 0.000 2.524 653 S HA 0.423 4.892 4.470 -0.002 0.000 0.216 653 S C 1.111 175.795 174.600 0.140 0.000 0.987 653 S CA 0.503 58.736 58.200 0.055 0.000 0.909 653 S CB 0.398 63.632 63.200 0.057 0.000 0.781 653 S HN 1.176 nan 8.310 nan 0.000 0.521 654 L N 3.674 124.949 121.223 0.087 0.000 2.559 654 L HA 0.265 4.604 4.340 -0.002 0.000 0.274 654 L C -0.007 177.003 176.870 0.232 0.000 1.205 654 L CA 0.624 55.556 54.840 0.152 0.000 0.907 654 L CB -0.365 41.758 42.059 0.107 0.000 1.153 654 L HN 0.479 nan 8.230 nan 0.000 0.490 655 N N 4.139 123.093 118.700 0.424 0.000 2.549 655 N HA 0.158 4.897 4.740 -0.002 0.000 0.281 655 N C 0.242 175.792 175.510 0.067 0.000 1.084 655 N CA -0.724 52.402 53.050 0.126 0.000 0.862 655 N CB 0.804 39.271 38.487 -0.033 0.000 1.333 655 N HN 0.576 nan 8.380 nan 0.000 0.523 656 L N 2.884 124.129 121.223 0.036 0.000 2.549 656 L HA -0.063 4.276 4.340 -0.002 0.000 0.229 656 L C 2.042 178.885 176.870 -0.045 0.000 1.158 656 L CA 0.813 55.650 54.840 -0.004 0.000 0.842 656 L CB -0.619 41.407 42.059 -0.055 0.000 0.952 656 L HN 0.674 nan 8.230 nan 0.000 0.452 657 N N -1.143 117.521 118.700 -0.061 0.000 2.270 657 N HA -0.063 4.676 4.740 -0.002 0.000 0.198 657 N C 0.225 175.679 175.510 -0.094 0.000 1.117 657 N CA -0.062 52.946 53.050 -0.069 0.000 0.845 657 N CB -0.150 38.300 38.487 -0.061 0.000 0.980 657 N HN 0.404 nan 8.380 nan 0.000 0.486 658 N N 0.910 119.525 118.700 -0.142 0.000 2.457 658 N HA 0.001 4.740 4.740 -0.002 0.000 0.250 658 N C 0.883 176.325 175.510 -0.112 0.000 0.982 658 N CA -0.421 52.493 53.050 -0.227 0.000 0.941 658 N CB 1.309 39.426 38.487 -0.615 0.000 1.120 658 N HN -0.093 nan 8.380 nan 0.000 0.505 659 Q N 2.216 121.978 119.800 -0.064 0.000 2.112 659 Q HA -0.215 4.124 4.340 -0.002 0.000 0.206 659 Q C 1.728 177.745 176.000 0.029 0.000 0.987 659 Q CA 2.451 58.246 55.803 -0.013 0.000 0.858 659 Q CB -0.184 28.546 28.738 -0.014 0.000 0.905 659 Q HN 0.785 nan 8.270 nan 0.000 0.420 660 S N -1.355 114.369 115.700 0.041 0.000 2.399 660 S HA -0.197 4.272 4.470 -0.002 0.000 0.231 660 S C 1.732 176.449 174.600 0.194 0.000 1.022 660 S CA 1.312 59.574 58.200 0.104 0.000 0.983 660 S CB -0.728 62.543 63.200 0.118 0.000 0.803 660 S HN 0.627 nan 8.310 nan 0.000 0.480 661 H N 1.136 120.207 119.070 0.002 0.000 2.363 661 H HA 0.137 4.692 4.556 -0.002 0.000 0.301 661 H C 2.646 177.983 175.328 0.014 0.000 1.074 661 H CA 1.025 57.078 56.048 0.007 0.000 1.354 661 H CB 0.019 29.784 29.762 0.005 0.000 1.397 661 H HN 0.365 nan 8.280 nan 0.000 0.516 662 R N 0.729 121.315 120.500 0.143 0.000 2.083 662 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 662 R C 1.786 178.143 176.300 0.095 0.000 1.137 662 R CA 1.560 57.716 56.100 0.094 0.000 0.951 662 R CB -0.107 30.227 30.300 0.057 0.000 0.851 662 R HN 0.367 nan 8.270 nan 0.000 0.434 663 D N 0.182 120.626 120.400 0.074 0.000 2.123 663 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 663 D C 1.984 178.311 176.300 0.046 0.000 0.992 663 D CA 1.249 55.279 54.000 0.051 0.000 0.833 663 D CB -0.153 40.667 40.800 0.032 0.000 0.954 663 D HN 0.209 nan 8.370 nan 0.000 0.455 664 R N 0.229 120.756 120.500 0.046 0.000 2.075 664 R HA -0.040 4.299 4.340 -0.002 0.000 0.232 664 R C 2.426 178.743 176.300 0.029 0.000 1.126 664 R CA 0.558 56.670 56.100 0.020 0.000 0.963 664 R CB -0.333 29.961 30.300 -0.010 0.000 0.858 664 R HN 0.086 nan 8.270 nan 0.000 0.435 665 V N 1.430 121.378 119.914 0.056 0.000 2.343 665 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 665 V C 2.244 178.395 176.094 0.095 0.000 1.051 665 V CA 1.693 64.039 62.300 0.077 0.000 1.036 665 V CB -0.359 31.530 31.823 0.110 0.000 0.654 665 V HN 0.280 nan 8.190 nan 0.000 0.451 666 I N 0.663 121.299 120.570 0.111 0.000 2.286 666 I HA -0.175 3.994 4.170 -0.002 0.000 0.248 666 I C 2.549 178.682 176.117 0.027 0.000 1.115 666 I CA 1.614 62.962 61.300 0.079 0.000 1.392 666 I CB -0.820 37.228 38.000 0.080 0.000 1.065 666 I HN 0.415 nan 8.210 nan 0.000 0.418 667 G N 0.872 109.688 108.800 0.026 0.000 2.418 667 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 667 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 667 G C 1.628 176.535 174.900 0.011 0.000 1.158 667 G CA 0.520 45.628 45.100 0.014 0.000 0.771 667 G HN 0.258 nan 8.290 nan 0.000 0.545 668 L N 0.231 121.463 121.223 0.014 0.000 2.141 668 L HA 0.164 4.503 4.340 -0.002 0.000 0.209 668 L C 2.834 179.686 176.870 -0.030 0.000 1.094 668 L CA 1.434 56.277 54.840 0.005 0.000 0.763 668 L CB -0.298 41.762 42.059 0.002 0.000 0.908 668 L HN 0.231 nan 8.230 nan 0.000 0.437 669 M N -1.954 117.639 119.600 -0.011 0.000 2.117 669 M HA -0.230 4.249 4.480 -0.002 0.000 0.262 669 M C 2.074 178.345 176.300 -0.049 0.000 1.065 669 M CA 1.553 56.839 55.300 -0.023 0.000 1.114 669 M CB -0.304 32.278 32.600 -0.031 0.000 1.361 669 M HN 0.233 nan 8.290 nan 0.000 0.408 670 M N -0.483 119.086 119.600 -0.051 0.000 2.117 670 M HA -0.132 4.347 4.480 -0.002 0.000 0.262 670 M C 2.177 178.423 176.300 -0.090 0.000 1.065 670 M CA 1.780 57.035 55.300 -0.074 0.000 1.114 670 M CB -1.607 30.964 32.600 -0.048 0.000 1.361 670 M HN 0.265 nan 8.290 nan 0.000 0.408 671 T N 1.233 115.734 114.554 -0.088 0.000 2.708 671 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 671 T C 1.940 176.521 174.700 -0.198 0.000 1.037 671 T CA 1.718 63.726 62.100 -0.154 0.000 1.146 671 T CB -0.429 68.307 68.868 -0.219 0.000 0.865 671 T HN 0.482 nan 8.240 nan 0.000 0.435 672 A N 0.637 123.332 122.820 -0.208 0.000 1.908 672 A HA -0.164 4.154 4.320 -0.002 0.000 0.218 672 A C 2.706 180.331 177.584 0.068 0.000 1.181 672 A CA 1.745 53.675 52.037 -0.178 0.000 0.627 672 A CB -1.350 17.609 19.000 -0.068 0.000 0.818 672 A HN 0.650 nan 8.150 nan 0.000 0.445 673 C N -1.155 118.150 119.300 0.008 0.000 2.466 673 C HA -0.039 4.420 4.460 -0.002 0.000 0.278 673 C C 2.449 177.420 174.990 -0.032 0.000 1.288 673 C CA 1.049 60.068 59.018 0.002 0.000 1.722 673 C CB -1.103 26.596 27.740 -0.068 0.000 2.017 673 C HN 0.708 nan 8.230 nan 0.000 0.488 674 D N 0.726 121.084 120.400 -0.070 0.000 2.178 674 D HA -0.073 4.566 4.640 -0.002 0.000 0.201 674 D C 1.613 178.015 176.300 0.171 0.000 0.980 674 D CA 1.070 55.076 54.000 0.010 0.000 0.842 674 D CB -0.144 40.674 40.800 0.030 0.000 0.948 674 D HN 0.444 nan 8.370 nan 0.000 0.472 675 L N 0.326 121.625 121.223 0.127 0.000 2.628 675 L HA 0.134 4.473 4.340 -0.002 0.000 0.229 675 L C 2.247 179.265 176.870 0.245 0.000 1.137 675 L CA -0.038 54.915 54.840 0.190 0.000 0.909 675 L CB -0.138 41.995 42.059 0.125 0.000 1.137 675 L HN 0.217 nan 8.230 nan 0.000 0.470 676 C N -1.300 118.134 119.300 0.223 0.000 2.421 676 C HA -0.123 4.335 4.460 -0.002 0.000 0.296 676 C C 2.990 178.068 174.990 0.147 0.000 1.470 676 C CA 0.470 59.605 59.018 0.195 0.000 1.779 676 C CB -1.437 26.398 27.740 0.159 0.000 1.715 676 C HN 0.672 nan 8.230 nan 0.000 0.564 677 S N 2.069 117.865 115.700 0.160 0.000 2.419 677 S HA -0.157 4.312 4.470 -0.002 0.000 0.233 677 S C 1.559 176.257 174.600 0.163 0.000 1.016 677 S CA 1.544 59.827 58.200 0.139 0.000 0.974 677 S CB -1.124 62.163 63.200 0.145 0.000 0.786 677 S HN 1.397 nan 8.310 nan 0.000 0.492 678 V N 0.640 120.665 119.914 0.185 0.000 3.510 678 V HA 0.209 4.327 4.120 -0.002 0.000 0.270 678 V C 1.695 177.898 176.094 0.182 0.000 1.201 678 V CA 1.107 63.557 62.300 0.251 0.000 1.166 678 V CB -1.338 30.554 31.823 0.114 0.000 0.825 678 V HN 0.740 nan 8.190 nan 0.000 0.484 679 T N -3.673 110.927 114.554 0.077 0.000 3.129 679 T HA 0.350 4.699 4.350 -0.002 0.000 0.267 679 T C 0.631 175.386 174.700 0.091 0.000 1.018 679 T CA -0.499 61.596 62.100 -0.009 0.000 0.903 679 T CB 0.241 68.998 68.868 -0.184 0.000 1.067 679 T HN 0.347 nan 8.240 nan 0.000 0.549 680 K N 1.098 121.576 120.400 0.131 0.000 2.399 680 K HA 0.541 4.860 4.320 -0.002 0.000 0.247 680 K C 0.450 177.136 176.600 0.145 0.000 1.036 680 K CA -1.045 55.326 56.287 0.141 0.000 0.977 680 K CB 0.617 33.173 32.500 0.094 0.000 1.272 680 K HN 0.227 nan 8.250 nan 0.000 0.501 681 L N 1.266 122.565 121.223 0.127 0.000 2.461 681 L HA 0.004 4.343 4.340 -0.002 0.000 0.272 681 L C 2.072 179.030 176.870 0.148 0.000 1.197 681 L CA -0.182 54.731 54.840 0.122 0.000 0.836 681 L CB 0.312 42.422 42.059 0.087 0.000 1.105 681 L HN 0.694 nan 8.230 nan 0.000 0.477 682 W N 4.177 125.459 121.300 -0.031 0.000 2.290 682 W HA -0.204 4.455 4.660 -0.002 0.000 0.318 682 W C -0.896 175.577 176.519 -0.077 0.000 1.248 682 W CA 1.624 58.925 57.345 -0.074 0.000 1.263 682 W CB -1.036 28.352 29.460 -0.121 0.000 1.147 682 W HN 0.501 nan 8.180 nan 0.000 0.494 683 P HA -0.189 nan 4.420 nan 0.000 0.218 683 P C 1.760 178.876 177.300 -0.307 0.000 1.148 683 P CA 2.059 64.940 63.100 -0.364 0.000 0.822 683 P CB -0.242 31.370 31.700 -0.148 0.000 0.784 684 V N -0.833 118.979 119.914 -0.171 0.000 2.323 684 V HA -0.193 3.926 4.120 -0.002 0.000 0.244 684 V C 2.286 178.303 176.094 -0.128 0.000 1.041 684 V CA 2.372 64.600 62.300 -0.120 0.000 1.025 684 V CB -1.780 30.012 31.823 -0.053 0.000 0.656 684 V HN 0.159 nan 8.190 nan 0.000 0.451 685 T N -0.351 114.137 114.554 -0.110 0.000 2.720 685 T HA -0.259 4.090 4.350 -0.002 0.000 0.268 685 T C 1.959 176.555 174.700 -0.174 0.000 1.037 685 T CA 1.932 64.011 62.100 -0.035 0.000 1.144 685 T CB -0.181 68.775 68.868 0.147 0.000 0.864 685 T HN 0.420 nan 8.240 nan 0.000 0.444 686 K N 0.544 120.602 120.400 -0.571 0.000 2.057 686 K HA 0.059 4.378 4.320 -0.002 0.000 0.206 686 K C 2.228 178.653 176.600 -0.292 0.000 1.050 686 K CA 0.884 56.779 56.287 -0.653 0.000 0.935 686 K CB -0.222 31.541 32.500 -1.228 0.000 0.715 686 K HN 0.270 nan 8.250 nan 0.000 0.439 687 L N 0.334 121.402 121.223 -0.258 0.000 2.083 687 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 687 L C 2.248 179.061 176.870 -0.096 0.000 1.083 687 L CA 1.389 56.140 54.840 -0.149 0.000 0.752 687 L CB -0.460 41.520 42.059 -0.131 0.000 0.899 687 L HN 0.272 nan 8.230 nan 0.000 0.433 688 T N -0.259 114.246 114.554 -0.083 0.000 2.867 688 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 688 T C 1.993 176.625 174.700 -0.114 0.000 1.057 688 T CA 1.076 63.144 62.100 -0.054 0.000 1.136 688 T CB -0.138 68.730 68.868 -0.000 0.000 0.874 688 T HN 0.432 nan 8.240 nan 0.000 0.466 689 A N 2.198 124.986 122.820 -0.052 0.000 1.933 689 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 689 A C 2.121 179.693 177.584 -0.020 0.000 1.175 689 A CA 1.759 53.802 52.037 0.010 0.000 0.628 689 A CB -0.855 18.298 19.000 0.255 0.000 0.814 689 A HN 0.629 nan 8.150 nan 0.000 0.444 690 N N -0.012 118.662 118.700 -0.043 0.000 2.069 690 N HA -0.170 4.568 4.740 -0.002 0.000 0.191 690 N C 1.036 176.456 175.510 -0.150 0.000 1.031 690 N CA 1.367 54.383 53.050 -0.058 0.000 0.852 690 N CB -0.230 38.242 38.487 -0.025 0.000 1.018 690 N HN 0.448 nan 8.380 nan 0.000 0.423 691 D N 1.061 121.364 120.400 -0.162 0.000 2.117 691 D HA -0.074 4.565 4.640 -0.002 0.000 0.198 691 D C 2.026 178.082 176.300 -0.407 0.000 0.982 691 D CA 0.695 54.582 54.000 -0.188 0.000 0.828 691 D CB -0.264 40.495 40.800 -0.067 0.000 0.967 691 D HN 0.312 nan 8.370 nan 0.000 0.464 692 I N 0.081 120.252 120.570 -0.664 0.000 2.163 692 I HA -0.313 3.855 4.170 -0.002 0.000 0.243 692 I C 2.186 177.519 176.117 -1.307 0.000 1.085 692 I CA 1.215 61.782 61.300 -1.222 0.000 1.347 692 I CB -0.288 36.913 38.000 -1.330 0.000 1.044 692 I HN -0.003 nan 8.210 nan 0.000 0.408 693 Y N 0.504 120.247 120.300 -0.928 0.000 2.314 693 Y HA -0.115 4.433 4.550 -0.002 0.000 0.293 693 Y C 2.582 177.703 175.900 -1.299 0.000 1.129 693 Y CA 1.047 58.454 58.100 -1.155 0.000 1.201 693 Y CB -0.541 37.097 38.460 -1.369 0.000 0.999 693 Y HN 0.113 nan 8.280 nan 0.000 0.541 694 A N -0.009 122.408 122.820 -0.671 0.000 1.940 694 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 694 A C 2.129 179.598 177.584 -0.192 0.000 1.176 694 A CA 2.015 53.915 52.037 -0.229 0.000 0.631 694 A CB -0.622 18.328 19.000 -0.084 0.000 0.814 694 A HN 0.523 nan 8.150 nan 0.000 0.446 695 E N -1.306 118.679 120.200 -0.359 0.000 2.072 695 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 695 E C 1.668 178.131 176.600 -0.228 0.000 0.985 695 E CA 1.043 57.264 56.400 -0.299 0.000 0.801 695 E CB -0.186 29.302 29.700 -0.353 0.000 0.750 695 E HN 0.542 nan 8.360 nan 0.000 0.452 696 F N -0.024 119.715 119.950 -0.352 0.000 2.095 696 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 696 F C 2.086 177.838 175.800 -0.080 0.000 1.104 696 F CA 0.773 58.597 58.000 -0.293 0.000 1.232 696 F CB -1.098 37.618 39.000 -0.472 0.000 0.987 696 F HN 0.263 nan 8.300 nan 0.000 0.475 697 W N 0.240 121.637 121.300 0.161 0.000 2.342 697 W HA -0.081 4.578 4.660 -0.003 0.000 0.297 697 W C 2.600 179.134 176.519 0.024 0.000 1.213 697 W CA 1.274 58.678 57.345 0.098 0.000 1.251 697 W CB -1.715 27.803 29.460 0.098 0.000 1.136 697 W HN 0.023 nan 8.180 nan 0.000 0.526 698 A N 0.080 123.001 122.820 0.168 0.000 1.930 698 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 698 A C 2.000 179.537 177.584 -0.078 0.000 1.175 698 A CA 1.894 53.945 52.037 0.024 0.000 0.627 698 A CB -0.832 18.125 19.000 -0.073 0.000 0.815 698 A HN 0.380 nan 8.150 nan 0.000 0.443 699 E N -0.464 119.635 120.200 -0.168 0.000 2.072 699 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 699 E C 2.040 178.679 176.600 0.064 0.000 0.985 699 E CA 0.974 57.237 56.400 -0.229 0.000 0.801 699 E CB -0.427 29.143 29.700 -0.216 0.000 0.750 699 E HN 0.492 nan 8.360 nan 0.000 0.452 700 G N 0.714 109.595 108.800 0.134 0.000 2.422 700 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 700 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 700 G C 1.150 176.142 174.900 0.153 0.000 1.146 700 G CA 0.988 46.195 45.100 0.178 0.000 0.769 700 G HN 0.244 nan 8.290 nan 0.000 0.547 701 D N 0.575 121.052 120.400 0.128 0.000 2.144 701 D HA -0.059 4.580 4.640 -0.002 0.000 0.199 701 D C 2.448 178.811 176.300 0.105 0.000 0.984 701 D CA 0.726 54.787 54.000 0.101 0.000 0.834 701 D CB -0.066 40.785 40.800 0.085 0.000 0.955 701 D HN 0.210 nan 8.370 nan 0.000 0.465 702 E N 0.063 120.342 120.200 0.131 0.000 2.106 702 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 702 E C 2.233 178.914 176.600 0.135 0.000 0.984 702 E CA 0.390 56.885 56.400 0.159 0.000 0.806 702 E CB -0.230 29.631 29.700 0.269 0.000 0.750 702 E HN 0.417 nan 8.360 nan 0.000 0.458 703 M N 0.470 120.188 119.600 0.198 0.000 2.117 703 M HA -0.152 4.327 4.480 -0.002 0.000 0.262 703 M C 2.120 178.499 176.300 0.132 0.000 1.065 703 M CA 1.408 56.816 55.300 0.180 0.000 1.114 703 M CB -0.239 32.541 32.600 0.300 0.000 1.361 703 M HN -0.042 nan 8.290 nan 0.000 0.408 704 K N 0.445 120.915 120.400 0.117 0.000 2.097 704 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 704 K C 1.848 178.488 176.600 0.066 0.000 1.049 704 K CA 1.209 57.549 56.287 0.089 0.000 0.933 704 K CB -0.164 32.381 32.500 0.075 0.000 0.717 704 K HN 0.343 nan 8.250 nan 0.000 0.442 705 K N 0.694 121.126 120.400 0.054 0.000 2.211 705 K HA -0.054 4.265 4.320 -0.002 0.000 0.203 705 K C 1.528 178.141 176.600 0.021 0.000 1.050 705 K CA 0.811 57.119 56.287 0.034 0.000 0.945 705 K CB 0.038 32.556 32.500 0.031 0.000 0.732 705 K HN 0.122 nan 8.250 nan 0.000 0.451 706 L N -0.175 121.054 121.223 0.010 0.000 2.629 706 L HA 0.154 4.493 4.340 -0.002 0.000 0.230 706 L C 0.912 177.849 176.870 0.111 0.000 1.151 706 L CA 0.070 54.924 54.840 0.023 0.000 0.924 706 L CB 0.184 42.166 42.059 -0.128 0.000 1.137 706 L HN 0.388 nan 8.230 nan 0.000 0.457 707 G N 0.478 109.333 108.800 0.091 0.000 2.159 707 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.256 707 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.256 707 G C 0.117 175.082 174.900 0.109 0.000 0.977 707 G CA -0.228 44.926 45.100 0.090 0.000 0.652 707 G HN 0.171 nan 8.290 nan 0.000 0.531 708 I N 0.468 121.130 120.570 0.153 0.000 2.404 708 I HA 0.426 4.595 4.170 -0.002 0.000 0.293 708 I C 0.399 176.600 176.117 0.141 0.000 0.992 708 I CA -1.486 59.909 61.300 0.158 0.000 1.149 708 I CB 1.565 39.711 38.000 0.243 0.000 1.315 708 I HN 0.130 nan 8.210 nan 0.000 0.446 709 Q N 8.692 128.554 119.800 0.103 0.000 2.296 709 Q HA 0.334 4.672 4.340 -0.002 0.000 0.262 709 Q C -2.283 173.781 176.000 0.106 0.000 0.981 709 Q CA -1.014 54.844 55.803 0.091 0.000 0.905 709 Q CB 0.694 29.471 28.738 0.065 0.000 1.186 709 Q HN 0.364 nan 8.270 nan 0.000 0.399 710 P HA 0.131 nan 4.420 nan 0.000 0.274 710 P C -0.155 177.199 177.300 0.091 0.000 1.256 710 P CA -0.402 62.774 63.100 0.127 0.000 0.795 710 P CB 0.505 32.293 31.700 0.148 0.000 1.038 711 I N -2.518 118.096 120.570 0.073 0.000 2.892 711 I HA 0.102 4.271 4.170 -0.002 0.000 0.287 711 I C -1.631 174.522 176.117 0.060 0.000 1.205 711 I CA -1.826 59.500 61.300 0.044 0.000 1.409 711 I CB -0.585 37.419 38.000 0.006 0.000 1.367 711 I HN 0.116 nan 8.210 nan 0.000 0.597 712 P HA -0.218 nan 4.420 nan 0.000 0.216 712 P C 1.829 179.213 177.300 0.140 0.000 1.150 712 P CA 1.609 64.762 63.100 0.088 0.000 0.843 712 P CB 0.001 31.742 31.700 0.069 0.000 0.787 713 M N -1.867 117.788 119.600 0.091 0.000 2.267 713 M HA -0.131 4.347 4.480 -0.002 0.000 0.263 713 M C 1.306 177.705 176.300 0.166 0.000 1.063 713 M CA 1.828 57.195 55.300 0.111 0.000 1.090 713 M CB -0.279 32.230 32.600 -0.151 0.000 1.392 713 M HN -0.080 nan 8.290 nan 0.000 0.422 714 M N -0.687 118.986 119.600 0.123 0.000 2.419 714 M HA 0.114 4.592 4.480 -0.002 0.000 0.252 714 M C -0.392 176.143 176.300 0.392 0.000 1.143 714 M CA -0.082 55.364 55.300 0.243 0.000 0.985 714 M CB 0.172 32.834 32.600 0.103 0.000 1.489 714 M HN -0.060 nan 8.290 nan 0.000 0.484 715 D N 1.572 122.177 120.400 0.341 0.000 2.373 715 D HA 0.129 4.768 4.640 -0.002 0.000 0.227 715 D C 0.998 177.321 176.300 0.038 0.000 1.091 715 D CA -0.147 53.965 54.000 0.186 0.000 0.840 715 D CB 0.941 41.805 40.800 0.108 0.000 1.060 715 D HN 0.360 nan 8.370 nan 0.000 0.502 716 R N 2.151 122.514 120.500 -0.228 0.000 2.285 716 R HA -0.030 4.309 4.340 -0.002 0.000 0.213 716 R C -0.056 175.954 176.300 -0.482 0.000 1.068 716 R CA 0.735 56.324 56.100 -0.851 0.000 1.004 716 R CB 0.188 30.025 30.300 -0.772 0.000 0.873 716 R HN 0.120 nan 8.270 nan 0.000 0.467 717 D N 0.958 121.226 120.400 -0.219 0.000 2.328 717 D HA 0.059 4.697 4.640 -0.002 0.000 0.221 717 D C 0.032 176.279 176.300 -0.087 0.000 1.072 717 D CA 0.524 54.440 54.000 -0.140 0.000 0.850 717 D CB 0.516 41.270 40.800 -0.077 0.000 0.922 717 D HN 0.316 nan 8.370 nan 0.000 0.516 718 K N 0.284 120.642 120.400 -0.070 0.000 2.972 718 K HA 0.199 4.517 4.320 -0.002 0.000 0.209 718 K C 1.012 177.626 176.600 0.023 0.000 1.128 718 K CA -0.142 56.143 56.287 -0.004 0.000 1.024 718 K CB 0.962 33.487 32.500 0.042 0.000 0.754 718 K HN -0.139 nan 8.250 nan 0.000 0.454 719 K N 0.640 121.018 120.400 -0.036 0.000 2.280 719 K HA -0.126 4.193 4.320 -0.002 0.000 0.202 719 K C 0.682 177.298 176.600 0.026 0.000 1.047 719 K CA 1.081 57.377 56.287 0.015 0.000 0.942 719 K CB 0.105 32.564 32.500 -0.068 0.000 0.739 719 K HN 0.174 nan 8.250 nan 0.000 0.457 720 D N 1.316 121.724 120.400 0.013 0.000 2.263 720 D HA -0.127 4.512 4.640 -0.002 0.000 0.208 720 D C 1.190 177.510 176.300 0.034 0.000 0.971 720 D CA 1.022 55.037 54.000 0.024 0.000 0.867 720 D CB 0.043 40.853 40.800 0.017 0.000 0.929 720 D HN 0.362 nan 8.370 nan 0.000 0.492 721 E N -0.018 120.205 120.200 0.038 0.000 2.478 721 E HA -0.006 4.342 4.350 -0.002 0.000 0.194 721 E C 2.003 178.619 176.600 0.027 0.000 1.045 721 E CA -0.138 56.287 56.400 0.041 0.000 0.868 721 E CB 0.544 30.276 29.700 0.054 0.000 0.885 721 E HN 0.076 nan 8.360 nan 0.000 0.505 722 V N 1.699 121.611 119.914 -0.005 0.000 2.287 722 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 722 V C -0.723 175.279 176.094 -0.155 0.000 1.053 722 V CA 2.021 64.250 62.300 -0.119 0.000 1.027 722 V CB -1.319 30.321 31.823 -0.304 0.000 0.646 722 V HN 0.203 nan 8.190 nan 0.000 0.447 723 P HA -0.203 nan 4.420 nan 0.000 0.215 723 P C 1.759 179.027 177.300 -0.053 0.000 1.157 723 P CA 1.450 64.555 63.100 0.009 0.000 0.874 723 P CB -0.016 31.810 31.700 0.211 0.000 0.790 724 Q N -0.336 119.464 119.800 0.000 0.000 2.224 724 Q HA -0.050 4.289 4.340 -0.002 0.000 0.203 724 Q C 2.095 178.095 176.000 -0.000 0.000 0.970 724 Q CA 1.994 57.804 55.803 0.012 0.000 0.865 724 Q CB -1.415 27.341 28.738 0.030 0.000 0.922 724 Q HN 0.167 nan 8.270 nan 0.000 0.445 725 G N -0.223 108.569 108.800 -0.013 0.000 2.402 725 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 725 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 725 G C 1.333 176.244 174.900 0.018 0.000 1.162 725 G CA 0.500 45.617 45.100 0.028 0.000 0.777 725 G HN 0.263 nan 8.290 nan 0.000 0.539 726 Q N -0.292 119.404 119.800 -0.173 0.000 2.079 726 Q HA -0.026 4.313 4.340 -0.002 0.000 0.200 726 Q C 2.586 178.571 176.000 -0.026 0.000 0.974 726 Q CA 0.761 56.397 55.803 -0.278 0.000 0.840 726 Q CB -0.596 27.354 28.738 -1.313 0.000 0.898 726 Q HN 0.460 nan 8.270 nan 0.000 0.430 727 L N 0.561 121.730 121.223 -0.090 0.000 2.012 727 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 727 L C 2.091 179.048 176.870 0.145 0.000 1.073 727 L CA 2.459 57.322 54.840 0.038 0.000 0.748 727 L CB -1.158 40.922 42.059 0.035 0.000 0.891 727 L HN 0.208 nan 8.230 nan 0.000 0.431 728 G N -1.446 107.429 108.800 0.126 0.000 2.422 728 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.218 728 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.218 728 G C 1.566 176.583 174.900 0.194 0.000 1.146 728 G CA 0.858 46.041 45.100 0.138 0.000 0.769 728 G HN 0.478 nan 8.290 nan 0.000 0.547 729 F N 0.200 120.219 119.950 0.114 0.000 2.146 729 F HA 0.046 4.572 4.527 -0.002 0.000 0.298 729 F C 2.416 178.293 175.800 0.128 0.000 1.096 729 F CA 0.890 58.955 58.000 0.108 0.000 1.275 729 F CB -0.093 38.948 39.000 0.067 0.000 1.008 729 F HN 0.155 nan 8.300 nan 0.000 0.480 730 Y N 0.744 121.105 120.300 0.102 0.000 2.200 730 Y HA -0.214 4.335 4.550 -0.002 0.000 0.290 730 Y C 2.439 178.337 175.900 -0.003 0.000 1.137 730 Y CA 1.806 59.940 58.100 0.058 0.000 1.163 730 Y CB -0.926 37.633 38.460 0.165 0.000 0.988 730 Y HN 0.080 nan 8.280 nan 0.000 0.518 731 N N -0.615 118.196 118.700 0.186 0.000 2.270 731 N HA -0.072 4.667 4.740 -0.002 0.000 0.181 731 N C 1.782 177.331 175.510 0.064 0.000 1.016 731 N CA 1.252 54.371 53.050 0.114 0.000 0.870 731 N CB -0.309 38.240 38.487 0.103 0.000 0.979 731 N HN 0.348 nan 8.380 nan 0.000 0.431 732 A N -0.301 122.542 122.820 0.038 0.000 2.095 732 A HA 0.221 4.539 4.320 -0.002 0.000 0.212 732 A C 1.971 179.610 177.584 0.091 0.000 1.162 732 A CA 0.492 52.575 52.037 0.077 0.000 0.753 732 A CB 0.377 19.437 19.000 0.100 0.000 0.840 732 A HN 0.084 nan 8.150 nan 0.000 0.468 733 V N -1.931 117.854 119.914 -0.214 0.000 3.278 733 V HA 0.194 4.312 4.120 -0.002 0.000 0.215 733 V C 2.640 178.406 176.094 -0.547 0.000 1.287 733 V CA 0.722 62.752 62.300 -0.450 0.000 1.302 733 V CB -0.810 30.402 31.823 -1.019 0.000 1.228 733 V HN 0.371 nan 8.190 nan 0.000 0.523 734 A N 0.811 123.247 122.820 -0.640 0.000 1.851 734 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 734 A C 2.115 179.657 177.584 -0.069 0.000 1.195 734 A CA 2.064 53.886 52.037 -0.357 0.000 0.622 734 A CB -0.616 18.168 19.000 -0.361 0.000 0.831 734 A HN 0.372 nan 8.150 nan 0.000 0.444 735 I N 0.155 120.744 120.570 0.031 0.000 2.163 735 I HA -0.158 4.011 4.170 -0.002 0.000 0.243 735 I C -0.425 175.733 176.117 0.067 0.000 1.085 735 I CA 1.666 63.039 61.300 0.122 0.000 1.347 735 I CB -2.360 35.723 38.000 0.137 0.000 1.044 735 I HN 0.187 nan 8.210 nan 0.000 0.408 736 P HA -0.105 nan 4.420 nan 0.000 0.217 736 P C 2.185 179.496 177.300 0.017 0.000 1.150 736 P CA 1.129 64.255 63.100 0.044 0.000 0.832 736 P CB -0.080 31.671 31.700 0.085 0.000 0.787 737 C N -1.278 117.985 119.300 -0.062 0.000 2.413 737 C HA -0.196 4.263 4.460 -0.002 0.000 0.278 737 C C 2.442 177.272 174.990 -0.268 0.000 1.224 737 C CA 0.989 59.886 59.018 -0.203 0.000 1.732 737 C CB -1.945 25.415 27.740 -0.634 0.000 2.050 737 C HN 0.174 nan 8.230 nan 0.000 0.463 738 Y N 0.913 121.181 120.300 -0.055 0.000 2.373 738 Y HA -0.075 4.474 4.550 -0.002 0.000 0.293 738 Y C 2.818 178.683 175.900 -0.058 0.000 1.129 738 Y CA 1.630 59.692 58.100 -0.062 0.000 1.226 738 Y CB -0.628 37.793 38.460 -0.064 0.000 1.000 738 Y HN 0.337 nan 8.280 nan 0.000 0.549 739 T N -0.941 113.657 114.554 0.075 0.000 2.701 739 T HA -0.161 4.188 4.350 -0.002 0.000 0.263 739 T C 1.915 176.590 174.700 -0.042 0.000 1.040 739 T CA 2.021 64.135 62.100 0.024 0.000 1.147 739 T CB -0.499 68.385 68.868 0.026 0.000 0.865 739 T HN 0.331 nan 8.240 nan 0.000 0.426 740 T N 2.330 116.849 114.554 -0.058 0.000 2.821 740 T HA 0.007 4.356 4.350 -0.002 0.000 0.267 740 T C 1.896 176.513 174.700 -0.138 0.000 1.046 740 T CA 0.647 62.676 62.100 -0.119 0.000 1.139 740 T CB -0.421 68.398 68.868 -0.080 0.000 0.871 740 T HN 0.089 nan 8.240 nan 0.000 0.454 741 L N 1.194 122.371 121.223 -0.076 0.000 2.046 741 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 741 L C 2.456 179.293 176.870 -0.054 0.000 1.077 741 L CA 1.771 56.582 54.840 -0.048 0.000 0.747 741 L CB -1.068 40.987 42.059 -0.008 0.000 0.896 741 L HN 0.162 nan 8.230 nan 0.000 0.432 742 T N -0.870 113.653 114.554 -0.052 0.000 2.867 742 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 742 T C 1.790 176.421 174.700 -0.115 0.000 1.057 742 T CA 1.517 63.581 62.100 -0.059 0.000 1.136 742 T CB -0.119 68.726 68.868 -0.037 0.000 0.874 742 T HN 0.501 nan 8.240 nan 0.000 0.466 743 Q N 0.171 119.831 119.800 -0.233 0.000 2.119 743 Q HA 0.051 4.389 4.340 -0.002 0.000 0.201 743 Q C 2.240 177.966 176.000 -0.456 0.000 0.972 743 Q CA 1.112 56.639 55.803 -0.461 0.000 0.847 743 Q CB -0.231 27.943 28.738 -0.940 0.000 0.903 743 Q HN 0.514 nan 8.270 nan 0.000 0.433 744 I N 0.035 120.403 120.570 -0.337 0.000 2.406 744 I HA -0.104 4.065 4.170 -0.002 0.000 0.249 744 I C 0.661 176.765 176.117 -0.022 0.000 1.122 744 I CA 0.737 61.956 61.300 -0.135 0.000 1.431 744 I CB 0.367 38.320 38.000 -0.078 0.000 1.087 744 I HN 0.062 nan 8.210 nan 0.000 0.424 745 L N 1.225 122.439 121.223 -0.014 0.000 2.457 745 L HA 0.282 4.621 4.340 -0.002 0.000 0.252 745 L C -1.885 175.003 176.870 0.029 0.000 1.132 745 L CA -1.431 53.433 54.840 0.041 0.000 0.938 745 L CB 0.996 43.111 42.059 0.094 0.000 1.246 745 L HN -0.176 nan 8.230 nan 0.000 0.476 746 P HA -0.163 nan 4.420 nan 0.000 0.218 746 P C -1.350 175.972 177.300 0.037 0.000 1.154 746 P CA 1.469 64.584 63.100 0.024 0.000 0.872 746 P CB -0.584 31.138 31.700 0.037 0.000 0.790 747 P HA -0.110 nan 4.420 nan 0.000 0.225 747 P C 1.110 178.481 177.300 0.118 0.000 1.148 747 P CA 1.615 64.788 63.100 0.123 0.000 0.779 747 P CB -0.861 30.934 31.700 0.158 0.000 0.780 748 T N -4.280 110.282 114.554 0.014 0.000 3.129 748 T HA 0.039 4.387 4.350 -0.002 0.000 0.251 748 T C 1.568 176.075 174.700 -0.321 0.000 1.117 748 T CA 0.003 61.967 62.100 -0.226 0.000 1.034 748 T CB -0.611 68.199 68.868 -0.096 0.000 0.968 748 T HN 0.158 nan 8.240 nan 0.000 0.526 749 E N 2.072 122.178 120.200 -0.156 0.000 2.147 749 E HA -0.140 4.209 4.350 -0.002 0.000 0.199 749 E C -0.805 175.688 176.600 -0.178 0.000 1.005 749 E CA 1.342 57.670 56.400 -0.120 0.000 0.810 749 E CB -0.786 28.888 29.700 -0.044 0.000 0.736 749 E HN 0.443 nan 8.360 nan 0.000 0.460 750 P HA -0.167 nan 4.420 nan 0.000 0.218 750 P C 1.105 178.240 177.300 -0.274 0.000 1.148 750 P CA 1.117 64.101 63.100 -0.192 0.000 0.822 750 P CB -0.021 31.633 31.700 -0.076 0.000 0.784 751 L N -1.717 119.212 121.223 -0.490 0.000 2.056 751 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 751 L C 2.322 178.903 176.870 -0.480 0.000 1.078 751 L CA 1.004 55.537 54.840 -0.512 0.000 0.749 751 L CB -1.006 40.712 42.059 -0.567 0.000 0.901 751 L HN 0.022 nan 8.230 nan 0.000 0.433 752 L N 0.335 121.396 121.223 -0.270 0.000 2.056 752 L HA -0.207 4.131 4.340 -0.002 0.000 0.207 752 L C 2.548 179.375 176.870 -0.073 0.000 1.078 752 L CA 1.804 56.580 54.840 -0.106 0.000 0.749 752 L CB -0.611 41.446 42.059 -0.003 0.000 0.901 752 L HN 0.135 nan 8.230 nan 0.000 0.433 753 K N -0.594 119.761 120.400 -0.075 0.000 2.057 753 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 753 K C 1.973 178.558 176.600 -0.024 0.000 1.049 753 K CA 1.389 57.656 56.287 -0.034 0.000 0.931 753 K CB -0.250 32.233 32.500 -0.029 0.000 0.714 753 K HN 0.443 nan 8.250 nan 0.000 0.440 754 A N 0.769 123.558 122.820 -0.050 0.000 1.930 754 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 754 A C 2.452 180.058 177.584 0.037 0.000 1.175 754 A CA 1.573 53.605 52.037 -0.008 0.000 0.627 754 A CB -1.206 17.786 19.000 -0.012 0.000 0.815 754 A HN 0.644 nan 8.150 nan 0.000 0.443 755 C N -0.367 118.922 119.300 -0.018 0.000 2.432 755 C HA -0.077 4.381 4.460 -0.002 0.000 0.277 755 C C 2.862 177.993 174.990 0.235 0.000 1.249 755 C CA 1.336 60.430 59.018 0.127 0.000 1.725 755 C CB -1.328 26.428 27.740 0.026 0.000 2.028 755 C HN 0.645 nan 8.230 nan 0.000 0.477 756 R N 0.416 120.991 120.500 0.125 0.000 2.096 756 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 756 R C 1.802 178.138 176.300 0.059 0.000 1.127 756 R CA 1.966 58.129 56.100 0.104 0.000 0.968 756 R CB -0.395 29.939 30.300 0.057 0.000 0.861 756 R HN 0.592 nan 8.270 nan 0.000 0.440 757 D N 0.144 120.567 120.400 0.038 0.000 2.117 757 D HA -0.118 4.521 4.640 -0.002 0.000 0.197 757 D C 1.452 177.720 176.300 -0.053 0.000 0.987 757 D CA 1.024 55.016 54.000 -0.015 0.000 0.829 757 D CB -0.304 40.492 40.800 -0.007 0.000 0.961 757 D HN 0.153 nan 8.370 nan 0.000 0.460 758 N N 0.491 119.228 118.700 0.062 0.000 2.331 758 N HA -0.091 4.648 4.740 -0.002 0.000 0.180 758 N C 1.864 177.289 175.510 -0.141 0.000 1.019 758 N CA 0.138 53.218 53.050 0.050 0.000 0.881 758 N CB -0.176 38.564 38.487 0.423 0.000 0.972 758 N HN 0.167 nan 8.380 nan 0.000 0.435 759 L N 1.149 122.325 121.223 -0.077 0.000 2.046 759 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 759 L C 1.970 178.758 176.870 -0.137 0.000 1.077 759 L CA 1.624 56.353 54.840 -0.184 0.000 0.747 759 L CB -0.932 41.154 42.059 0.045 0.000 0.896 759 L HN -0.043 nan 8.230 nan 0.000 0.432 760 S N -0.618 114.999 115.700 -0.139 0.000 2.399 760 S HA -0.165 4.304 4.470 -0.002 0.000 0.231 760 S C 1.844 176.258 174.600 -0.309 0.000 1.022 760 S CA 1.005 59.104 58.200 -0.168 0.000 0.983 760 S CB -0.264 62.850 63.200 -0.142 0.000 0.803 760 S HN 0.539 nan 8.310 nan 0.000 0.480 761 Q N -0.034 119.440 119.800 -0.542 0.000 2.079 761 Q HA -0.039 4.299 4.340 -0.002 0.000 0.200 761 Q C 1.810 177.291 176.000 -0.864 0.000 0.974 761 Q CA 1.150 56.336 55.803 -1.028 0.000 0.840 761 Q CB -0.421 27.074 28.738 -2.072 0.000 0.898 761 Q HN 0.702 nan 8.270 nan 0.000 0.430 762 W N 1.527 122.520 121.300 -0.512 0.000 2.402 762 W HA -0.110 4.550 4.660 -0.001 0.000 0.286 762 W C 2.107 178.522 176.519 -0.173 0.000 1.221 762 W CA 0.636 57.835 57.345 -0.244 0.000 1.257 762 W CB 0.078 29.411 29.460 -0.212 0.000 1.120 762 W HN 0.267 nan 8.180 nan 0.000 0.551 763 E N 0.352 120.560 120.200 0.014 0.000 2.106 763 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 763 E C 1.879 178.457 176.600 -0.036 0.000 0.984 763 E CA 1.111 57.511 56.400 0.001 0.000 0.806 763 E CB -0.197 29.485 29.700 -0.029 0.000 0.750 763 E HN 0.320 nan 8.360 nan 0.000 0.458 764 K N 0.412 120.739 120.400 -0.121 0.000 2.097 764 K HA -0.101 4.218 4.320 -0.002 0.000 0.205 764 K C 2.155 178.713 176.600 -0.070 0.000 1.050 764 K CA 0.947 57.159 56.287 -0.125 0.000 0.938 764 K CB -0.007 32.361 32.500 -0.221 0.000 0.718 764 K HN -0.027 nan 8.250 nan 0.000 0.442 765 V N 1.825 121.707 119.914 -0.052 0.000 2.343 765 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 765 V C 2.118 178.261 176.094 0.082 0.000 1.051 765 V CA 1.630 63.959 62.300 0.047 0.000 1.036 765 V CB -0.400 31.522 31.823 0.165 0.000 0.654 765 V HN 0.288 nan 8.190 nan 0.000 0.451 766 I N -0.453 120.174 120.570 0.095 0.000 2.361 766 I HA -0.198 3.971 4.170 -0.002 0.000 0.251 766 I C 2.438 178.580 176.117 0.042 0.000 1.133 766 I CA 1.374 62.721 61.300 0.078 0.000 1.413 766 I CB -0.364 37.682 38.000 0.077 0.000 1.073 766 I HN 0.215 nan 8.210 nan 0.000 0.424 767 R N 0.883 121.395 120.500 0.021 0.000 2.313 767 R HA 0.108 4.446 4.340 -0.002 0.000 0.199 767 R C 1.122 177.426 176.300 0.007 0.000 0.958 767 R CA 0.624 56.728 56.100 0.007 0.000 1.047 767 R CB 0.101 30.395 30.300 -0.009 0.000 0.955 767 R HN 0.471 nan 8.270 nan 0.000 0.481 768 G N 1.821 110.630 108.800 0.015 0.000 2.182 768 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.248 768 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.248 768 G C 0.147 175.049 174.900 0.004 0.000 1.042 768 G CA 0.126 45.235 45.100 0.016 0.000 0.775 768 G HN 0.460 nan 8.290 nan 0.000 0.501 769 E N -0.451 119.743 120.200 -0.009 0.000 2.501 769 E HA 0.129 4.478 4.350 -0.002 0.000 0.200 769 E C 0.837 177.424 176.600 -0.022 0.000 1.016 769 E CA -0.301 56.086 56.400 -0.022 0.000 0.921 769 E CB 0.530 30.203 29.700 -0.044 0.000 1.034 769 E HN 0.737 nan 8.360 nan 0.000 0.468 770 E N 1.329 121.528 120.200 -0.001 0.000 2.442 770 E HA 0.000 4.349 4.350 -0.002 0.000 0.262 770 E C -0.351 176.265 176.600 0.027 0.000 1.004 770 E CA 0.509 56.923 56.400 0.023 0.000 0.928 770 E CB 0.719 30.451 29.700 0.053 0.000 0.937 770 E HN -0.110 nan 8.360 nan 0.000 0.446 771 T N 0.000 114.582 114.554 0.046 0.000 3.816 771 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 771 T CA 0.000 62.121 62.100 0.036 0.000 1.349 771 T CB 0.000 68.891 68.868 0.038 0.000 0.612 771 T HN 0.000 nan 8.240 nan 0.000 0.658