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 2wey_1_A DATA FIRST_RESID 447 DATA SEQUENCE HMSICTSEEW QGLMQFTLPV RLCKEIELFH FDIGPFENMW PGIFVYMVHR DATA SEQUENCE SCGTSCFELE KLCRFIMSVK KNYRRVPYHN WKHAVTVAHC MYAILQNNHT DATA SEQUENCE LFTDLERKGL LIACLCHDLD 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 RGEE 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 0.000 175.323 175.328 -0.008 0.000 0.993 447 H CA 0.000 56.051 56.048 0.005 0.000 1.023 447 H CB 0.000 29.779 29.762 0.028 0.000 1.292 448 M N 0.746 120.223 119.600 -0.206 0.000 2.649 448 M HA 0.605 5.086 4.480 0.002 0.000 0.294 448 M C -0.161 176.078 176.300 -0.102 0.000 1.206 448 M CA -0.679 54.514 55.300 -0.177 0.000 0.928 448 M CB 1.438 33.877 32.600 -0.269 0.000 1.571 448 M HN 0.170 nan 8.290 nan 0.000 0.501 449 S N 1.234 116.875 115.700 -0.099 0.000 2.640 449 S HA 0.616 5.088 4.470 0.002 0.000 0.320 449 S C -0.234 174.319 174.600 -0.078 0.000 1.097 449 S CA -0.642 57.516 58.200 -0.069 0.000 1.092 449 S CB 0.368 63.539 63.200 -0.050 0.000 0.988 449 S HN 0.460 nan 8.310 nan 0.000 0.470 450 I N 3.114 123.651 120.570 -0.056 0.000 2.441 450 I HA 0.212 4.384 4.170 0.002 0.000 0.287 450 I C 0.989 177.130 176.117 0.040 0.000 1.049 450 I CA -0.779 60.512 61.300 -0.016 0.000 1.381 450 I CB 0.362 38.362 38.000 -0.000 0.000 1.409 450 I HN 0.611 nan 8.210 nan 0.000 0.523 451 C N 3.129 122.483 119.300 0.091 0.000 2.676 451 C HA 0.369 4.830 4.460 0.002 0.000 0.416 451 C C 1.211 176.310 174.990 0.181 0.000 1.299 451 C CA -0.824 58.264 59.018 0.117 0.000 2.048 451 C CB -0.478 27.355 27.740 0.154 0.000 2.713 451 C HN 0.900 nan 8.230 nan 0.000 0.624 452 T N 0.790 115.420 114.554 0.127 0.000 2.900 452 T HA 0.244 4.595 4.350 0.002 0.000 0.307 452 T C 1.149 175.942 174.700 0.155 0.000 1.065 452 T CA 0.162 62.329 62.100 0.112 0.000 1.105 452 T CB 0.702 69.589 68.868 0.032 0.000 0.979 452 T HN 1.248 nan 8.240 nan 0.000 0.544 453 S N 0.317 116.093 115.700 0.127 0.000 2.500 453 S HA -0.092 4.379 4.470 0.002 0.000 0.239 453 S C 1.294 175.590 174.600 -0.507 0.000 0.989 453 S CA 0.632 58.860 58.200 0.046 0.000 0.951 453 S CB -0.486 62.786 63.200 0.120 0.000 0.759 453 S HN 0.820 nan 8.310 nan 0.000 0.523 454 E N 1.268 121.281 120.200 -0.312 0.000 2.276 454 E HA 0.120 4.471 4.350 0.002 0.000 0.193 454 E C 1.951 178.361 176.600 -0.317 0.000 0.983 454 E CA 0.505 56.709 56.400 -0.327 0.000 0.861 454 E CB -0.079 29.520 29.700 -0.169 0.000 0.817 454 E HN 0.653 nan 8.360 nan 0.000 0.485 455 E N 0.428 120.497 120.200 -0.219 0.000 2.047 455 E HA -0.129 4.222 4.350 0.002 0.000 0.191 455 E C 1.741 178.315 176.600 -0.042 0.000 0.987 455 E CA 1.273 57.621 56.400 -0.087 0.000 0.799 455 E CB -0.192 29.512 29.700 0.007 0.000 0.752 455 E HN 0.507 nan 8.360 nan 0.000 0.449 456 W N 0.928 122.218 121.300 -0.016 0.000 2.519 456 W HA -0.011 4.650 4.660 0.002 0.000 0.266 456 W C 1.332 177.856 176.519 0.009 0.000 1.253 456 W CA 0.260 57.599 57.345 -0.011 0.000 1.274 456 W CB -0.572 28.870 29.460 -0.030 0.000 1.114 456 W HN 0.081 nan 8.180 nan 0.000 0.596 457 Q N 1.020 120.526 119.800 -0.491 0.000 2.079 457 Q HA -0.058 4.283 4.340 0.002 0.000 0.200 457 Q C 2.768 178.702 176.000 -0.109 0.000 0.974 457 Q CA 1.962 57.539 55.803 -0.377 0.000 0.840 457 Q CB -0.659 27.732 28.738 -0.579 0.000 0.898 457 Q HN 0.412 nan 8.270 nan 0.000 0.430 458 G N 0.993 109.738 108.800 -0.091 0.000 2.422 458 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 458 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 458 G C 1.346 176.299 174.900 0.088 0.000 1.146 458 G CA 0.550 45.649 45.100 -0.001 0.000 0.769 458 G HN 0.251 nan 8.290 nan 0.000 0.547 459 L N 0.453 121.735 121.223 0.098 0.000 2.131 459 L HA 0.128 4.469 4.340 0.002 0.000 0.210 459 L C 2.711 179.686 176.870 0.175 0.000 1.092 459 L CA 1.440 56.358 54.840 0.131 0.000 0.759 459 L CB -0.352 41.773 42.059 0.110 0.000 0.903 459 L HN 0.230 nan 8.230 nan 0.000 0.435 460 M N -1.516 118.182 119.600 0.163 0.000 2.319 460 M HA -0.170 4.311 4.480 0.002 0.000 0.265 460 M C 1.836 178.229 176.300 0.154 0.000 1.068 460 M CA 1.295 56.695 55.300 0.167 0.000 1.118 460 M CB -0.237 32.463 32.600 0.168 0.000 1.395 460 M HN 0.352 nan 8.290 nan 0.000 0.435 461 Q N -0.484 119.396 119.800 0.133 0.000 2.444 461 Q HA 0.060 4.401 4.340 0.002 0.000 0.206 461 Q C 0.210 176.283 176.000 0.122 0.000 0.948 461 Q CA -0.000 55.862 55.803 0.099 0.000 0.946 461 Q CB -0.013 28.758 28.738 0.054 0.000 1.027 461 Q HN 0.332 nan 8.270 nan 0.000 0.513 462 F N 1.615 121.584 119.950 0.032 0.000 2.484 462 F HA 0.072 4.600 4.527 0.002 0.000 0.360 462 F C -0.241 175.573 175.800 0.024 0.000 1.101 462 F CA 0.379 58.395 58.000 0.025 0.000 1.251 462 F CB 0.855 39.877 39.000 0.036 0.000 1.132 462 F HN -0.269 nan 8.300 nan 0.000 0.570 463 T N 7.784 121.962 114.554 -0.626 0.000 2.840 463 T HA 0.326 4.677 4.350 0.002 0.000 0.287 463 T C -0.900 173.386 174.700 -0.690 0.000 0.991 463 T CA -0.572 61.284 62.100 -0.407 0.000 0.964 463 T CB 1.312 70.050 68.868 -0.216 0.000 0.954 463 T HN 0.529 nan 8.240 nan 0.000 0.438 464 L N 5.537 126.598 121.223 -0.270 0.000 2.360 464 L HA 0.410 4.751 4.340 0.002 0.000 0.276 464 L C -2.142 174.602 176.870 -0.210 0.000 1.121 464 L CA -1.534 53.197 54.840 -0.182 0.000 0.845 464 L CB 0.049 42.054 42.059 -0.089 0.000 1.143 464 L HN 0.385 nan 8.230 nan 0.000 0.452 465 P HA 0.047 nan 4.420 nan 0.000 0.268 465 P C 0.976 178.186 177.300 -0.150 0.000 1.204 465 P CA -0.356 62.650 63.100 -0.157 0.000 0.768 465 P CB 0.768 32.390 31.700 -0.130 0.000 0.842 466 V N 4.093 123.943 119.914 -0.107 0.000 2.324 466 V HA -0.326 3.795 4.120 0.002 0.000 0.250 466 V C 2.493 178.527 176.094 -0.099 0.000 1.060 466 V CA 2.511 64.757 62.300 -0.090 0.000 1.042 466 V CB -1.048 30.743 31.823 -0.053 0.000 0.650 466 V HN 0.692 nan 8.190 nan 0.000 0.450 467 R N 0.392 120.842 120.500 -0.083 0.000 2.117 467 R HA -0.166 4.175 4.340 0.002 0.000 0.243 467 R C 2.158 178.390 176.300 -0.114 0.000 1.143 467 R CA 1.904 57.963 56.100 -0.067 0.000 0.968 467 R CB -0.750 29.533 30.300 -0.028 0.000 0.863 467 R HN 0.408 nan 8.270 nan 0.000 0.444 468 L N 0.633 121.742 121.223 -0.190 0.000 2.072 468 L HA -0.142 4.200 4.340 0.002 0.000 0.205 468 L C 2.676 179.316 176.870 -0.384 0.000 1.079 468 L CA 1.036 55.687 54.840 -0.315 0.000 0.752 468 L CB -0.475 41.342 42.059 -0.403 0.000 0.906 468 L HN 0.391 nan 8.230 nan 0.000 0.436 469 C N -0.240 118.853 119.300 -0.344 0.000 2.401 469 C HA -0.221 4.240 4.460 0.002 0.000 0.276 469 C C 2.833 177.730 174.990 -0.154 0.000 1.233 469 C CA 0.908 59.731 59.018 -0.325 0.000 1.753 469 C CB -0.808 26.815 27.740 -0.194 0.000 2.029 469 C HN 0.432 nan 8.230 nan 0.000 0.478 470 K N 0.413 120.736 120.400 -0.127 0.000 2.167 470 K HA -0.074 4.247 4.320 0.002 0.000 0.203 470 K C 2.024 178.550 176.600 -0.124 0.000 1.052 470 K CA 0.892 57.130 56.287 -0.081 0.000 0.956 470 K CB -0.092 32.379 32.500 -0.047 0.000 0.735 470 K HN 0.492 nan 8.250 nan 0.000 0.451 471 E N 0.772 120.854 120.200 -0.197 0.000 2.152 471 E HA -0.109 4.242 4.350 0.002 0.000 0.192 471 E C 2.047 178.315 176.600 -0.553 0.000 0.983 471 E CA 0.537 56.793 56.400 -0.240 0.000 0.818 471 E CB 0.010 29.632 29.700 -0.130 0.000 0.758 471 E HN 0.363 nan 8.360 nan 0.000 0.467 472 I N 1.742 121.854 120.570 -0.764 0.000 2.194 472 I HA -0.268 3.903 4.170 0.002 0.000 0.246 472 I C 2.082 178.118 176.117 -0.135 0.000 1.093 472 I CA 1.112 61.943 61.300 -0.783 0.000 1.355 472 I CB -0.209 37.547 38.000 -0.408 0.000 1.046 472 I HN 0.003 nan 8.210 nan 0.000 0.413 473 E N 0.864 121.010 120.200 -0.091 0.000 2.333 473 E HA -0.117 4.234 4.350 0.002 0.000 0.200 473 E C 0.745 177.210 176.600 -0.225 0.000 1.010 473 E CA 0.712 57.039 56.400 -0.122 0.000 0.841 473 E CB -0.413 29.217 29.700 -0.117 0.000 0.757 473 E HN 0.464 nan 8.360 nan 0.000 0.508 474 L N 0.073 121.199 121.223 -0.161 0.000 2.395 474 L HA 0.154 4.495 4.340 0.002 0.000 0.269 474 L C 1.446 178.251 176.870 -0.108 0.000 1.133 474 L CA -0.502 54.228 54.840 -0.183 0.000 0.812 474 L CB 0.386 42.305 42.059 -0.233 0.000 1.125 474 L HN -0.133 nan 8.230 nan 0.000 0.452 475 F N 0.809 120.789 119.950 0.050 0.000 2.039 475 F HA -0.219 4.309 4.527 0.002 0.000 0.294 475 F C 2.527 178.421 175.800 0.157 0.000 1.130 475 F CA 1.302 59.358 58.000 0.094 0.000 1.189 475 F CB -0.369 38.690 39.000 0.097 0.000 0.983 475 F HN 0.693 nan 8.300 nan 0.000 0.471 476 H N -0.242 119.064 119.070 0.393 0.000 2.566 476 H HA -0.183 4.373 4.556 0.001 0.000 0.285 476 H C 0.495 175.992 175.328 0.280 0.000 1.041 476 H CA 0.118 56.328 56.048 0.271 0.000 1.207 476 H CB -1.661 28.220 29.762 0.198 0.000 1.353 476 H HN 0.223 nan 8.280 nan 0.000 0.604 477 F N 3.280 123.123 119.950 -0.179 0.000 2.572 477 F HA 0.111 4.639 4.527 0.001 0.000 0.370 477 F C 0.004 175.780 175.800 -0.040 0.000 1.103 477 F CA -0.417 57.506 58.000 -0.128 0.000 1.286 477 F CB 0.538 39.438 39.000 -0.166 0.000 1.105 477 F HN 0.117 nan 8.300 nan 0.000 0.583 478 D N 5.877 125.807 120.400 -0.782 0.000 2.391 478 D HA 0.194 4.835 4.640 0.002 0.000 0.245 478 D C 0.693 176.488 176.300 -0.842 0.000 1.069 478 D CA -0.516 53.125 54.000 -0.598 0.000 0.831 478 D CB 0.769 41.414 40.800 -0.258 0.000 1.204 478 D HN 0.540 nan 8.370 nan 0.000 0.503 479 I N 1.255 121.518 120.570 -0.511 0.000 3.251 479 I HA 0.279 4.451 4.170 0.002 0.000 0.277 479 I C 1.800 178.111 176.117 0.323 0.000 1.268 479 I CA 0.173 61.434 61.300 -0.065 0.000 1.449 479 I CB -0.038 37.908 38.000 -0.091 0.000 1.083 479 I HN 0.382 nan 8.210 nan 0.000 0.464 480 G N 2.729 111.563 108.800 0.057 0.000 2.513 480 G HA2 -0.193 3.768 3.960 0.002 0.000 0.219 480 G HA3 -0.193 3.768 3.960 0.002 0.000 0.219 480 G C -0.386 174.458 174.900 -0.093 0.000 1.160 480 G CA 1.102 46.270 45.100 0.113 0.000 0.767 480 G HN 0.434 nan 8.290 nan 0.000 0.571 481 P HA 0.051 nan 4.420 nan 0.000 0.231 481 P C -0.033 176.765 177.300 -0.837 0.000 1.158 481 P CA 0.612 63.230 63.100 -0.802 0.000 0.763 481 P CB -0.106 30.859 31.700 -1.225 0.000 0.805 482 F N -1.437 118.477 119.950 -0.060 0.000 2.739 482 F HA 0.328 4.856 4.527 0.001 0.000 0.345 482 F C 1.629 177.056 175.800 -0.622 0.000 1.373 482 F CA -0.672 57.233 58.000 -0.157 0.000 1.160 482 F CB -0.188 38.835 39.000 0.037 0.000 1.137 482 F HN -0.172 nan 8.300 nan 0.000 0.524 483 E N 2.120 121.826 120.200 -0.824 0.000 2.049 483 E HA -0.307 4.044 4.350 0.002 0.000 0.198 483 E C 1.880 177.890 176.600 -0.984 0.000 1.007 483 E CA 2.561 57.937 56.400 -1.706 0.000 0.809 483 E CB 0.007 29.035 29.700 -1.119 0.000 0.749 483 E HN 0.641 nan 8.360 nan 0.000 0.450 484 N N -0.714 117.738 118.700 -0.412 0.000 2.512 484 N HA -0.110 4.631 4.740 0.002 0.000 0.183 484 N C 1.532 177.033 175.510 -0.016 0.000 1.073 484 N CA 1.039 53.998 53.050 -0.152 0.000 0.911 484 N CB -0.055 38.392 38.487 -0.067 0.000 0.964 484 N HN 0.245 nan 8.380 nan 0.000 0.447 485 M N -1.291 118.308 119.600 -0.002 0.000 2.541 485 M HA 0.083 4.564 4.480 0.002 0.000 0.252 485 M C 0.725 177.074 176.300 0.082 0.000 1.125 485 M CA 0.096 55.479 55.300 0.139 0.000 1.091 485 M CB -0.096 32.671 32.600 0.278 0.000 1.420 485 M HN 0.186 nan 8.290 nan 0.000 0.486 486 W N 1.415 122.757 121.300 0.070 0.000 2.302 486 W HA -0.135 4.526 4.660 0.002 0.000 0.320 486 W C -0.600 175.928 176.519 0.016 0.000 1.241 486 W CA 1.473 58.845 57.345 0.044 0.000 1.264 486 W CB -2.653 26.854 29.460 0.077 0.000 1.154 486 W HN 0.185 nan 8.180 nan 0.000 0.483 487 P HA -0.119 nan 4.420 nan 0.000 0.215 487 P C 1.833 179.108 177.300 -0.042 0.000 1.157 487 P CA 2.893 66.115 63.100 0.203 0.000 0.868 487 P CB -0.587 31.198 31.700 0.142 0.000 0.788 488 G N -0.928 107.578 108.800 -0.490 0.000 2.498 488 G HA2 -0.186 3.775 3.960 0.002 0.000 0.219 488 G HA3 -0.186 3.775 3.960 0.002 0.000 0.219 488 G C 1.441 176.128 174.900 -0.356 0.000 1.119 488 G CA 0.293 44.875 45.100 -0.864 0.000 0.766 488 G HN 0.249 nan 8.290 nan 0.000 0.552 489 I N -0.765 119.717 120.570 -0.147 0.000 2.333 489 I HA 0.014 4.185 4.170 0.002 0.000 0.246 489 I C 2.284 178.427 176.117 0.043 0.000 1.106 489 I CA 0.393 61.697 61.300 0.005 0.000 1.411 489 I CB -0.169 37.886 38.000 0.092 0.000 1.082 489 I HN 0.174 nan 8.210 nan 0.000 0.420 490 F N 1.516 121.425 119.950 -0.068 0.000 2.051 490 F HA -0.224 4.304 4.527 0.002 0.000 0.296 490 F C 2.434 178.183 175.800 -0.085 0.000 1.122 490 F CA 1.792 59.747 58.000 -0.075 0.000 1.201 490 F CB -0.542 38.434 39.000 -0.039 0.000 0.978 490 F HN -0.242 nan 8.300 nan 0.000 0.472 491 V N 0.096 120.009 119.914 -0.002 0.000 2.313 491 V HA -0.397 3.724 4.120 0.002 0.000 0.253 491 V C 2.164 178.043 176.094 -0.359 0.000 1.070 491 V CA 2.465 64.652 62.300 -0.189 0.000 1.057 491 V CB -1.410 30.328 31.823 -0.140 0.000 0.653 491 V HN 0.644 nan 8.190 nan 0.000 0.450 492 Y N -0.004 120.106 120.300 -0.317 0.000 2.181 492 Y HA -0.242 4.310 4.550 0.003 0.000 0.288 492 Y C 2.467 178.178 175.900 -0.314 0.000 1.146 492 Y CA 1.992 59.940 58.100 -0.253 0.000 1.164 492 Y CB -0.218 38.157 38.460 -0.141 0.000 0.982 492 Y HN 0.170 nan 8.280 nan 0.000 0.515 493 M N -1.189 118.130 119.600 -0.469 0.000 2.229 493 M HA -0.186 4.295 4.480 0.002 0.000 0.264 493 M C 1.936 177.916 176.300 -0.534 0.000 1.063 493 M CA 1.144 55.884 55.300 -0.933 0.000 1.114 493 M CB -0.325 31.579 32.600 -1.159 0.000 1.387 493 M HN 0.192 nan 8.290 nan 0.000 0.420 494 V N -0.102 119.535 119.914 -0.461 0.000 2.229 494 V HA -0.304 3.817 4.120 0.002 0.000 0.243 494 V C 2.098 178.200 176.094 0.013 0.000 1.042 494 V CA 1.966 64.147 62.300 -0.198 0.000 1.000 494 V CB -1.047 30.686 31.823 -0.150 0.000 0.637 494 V HN 0.473 nan 8.190 nan 0.000 0.446 495 H N -0.291 118.683 119.070 -0.160 0.000 2.321 495 H HA -0.194 4.363 4.556 0.002 0.000 0.295 495 H C 2.551 177.782 175.328 -0.161 0.000 1.102 495 H CA 1.509 57.479 56.048 -0.129 0.000 1.266 495 H CB 0.029 29.718 29.762 -0.121 0.000 1.363 495 H HN 0.205 nan 8.280 nan 0.000 0.492 496 R N 0.142 120.556 120.500 -0.144 0.000 2.189 496 R HA -0.043 4.298 4.340 0.002 0.000 0.223 496 R C 2.299 178.607 176.300 0.014 0.000 1.092 496 R CA 0.692 56.710 56.100 -0.136 0.000 0.989 496 R CB -0.096 30.044 30.300 -0.267 0.000 0.876 496 R HN 0.207 nan 8.270 nan 0.000 0.457 497 S N -1.450 114.301 115.700 0.084 0.000 2.497 497 S HA 0.015 4.486 4.470 0.002 0.000 0.218 497 S C 1.413 176.103 174.600 0.150 0.000 1.023 497 S CA -0.021 58.286 58.200 0.178 0.000 0.913 497 S CB 0.336 63.670 63.200 0.224 0.000 0.800 497 S HN 0.388 nan 8.310 nan 0.000 0.505 498 C N 0.651 119.990 119.300 0.065 0.000 3.730 498 C HA 0.683 5.144 4.460 0.002 0.000 0.397 498 C C 0.960 175.917 174.990 -0.055 0.000 1.468 498 C CA -0.156 58.865 59.018 0.006 0.000 1.931 498 C CB -0.191 27.540 27.740 -0.015 0.000 2.773 498 C HN 0.745 nan 8.230 nan 0.000 0.692 499 G N 1.137 109.904 108.800 -0.056 0.000 2.742 499 G HA2 0.009 3.970 3.960 0.002 0.000 0.686 499 G HA3 0.009 3.970 3.960 0.002 0.000 0.686 499 G C 0.290 175.055 174.900 -0.225 0.000 1.220 499 G CA 0.026 45.059 45.100 -0.111 0.000 0.783 499 G HN 0.455 nan 8.290 nan 0.000 0.646 500 T N -1.868 112.514 114.554 -0.287 0.000 3.155 500 T HA 0.302 4.653 4.350 0.002 0.000 0.264 500 T C 1.612 176.048 174.700 -0.440 0.000 1.160 500 T CA 1.771 63.522 62.100 -0.581 0.000 1.075 500 T CB 0.184 68.877 68.868 -0.292 0.000 0.921 500 T HN 1.832 nan 8.240 nan 0.000 0.533 501 S N -1.274 114.269 115.700 -0.261 0.000 3.053 501 S HA 0.158 4.629 4.470 0.002 0.000 0.255 501 S C 1.470 175.982 174.600 -0.147 0.000 0.976 501 S CA 0.005 58.111 58.200 -0.157 0.000 1.159 501 S CB -0.523 62.614 63.200 -0.105 0.000 1.110 501 S HN 0.607 nan 8.310 nan 0.000 0.633 502 C N 1.106 120.285 119.300 -0.202 0.000 2.476 502 C HA 0.363 4.825 4.460 0.002 0.000 0.278 502 C C 0.500 175.240 174.990 -0.417 0.000 1.274 502 C CA 0.388 59.213 59.018 -0.322 0.000 1.713 502 C CB -1.085 26.409 27.740 -0.411 0.000 2.039 502 C HN 0.542 nan 8.230 nan 0.000 0.484 503 F N 1.464 121.388 119.950 -0.043 0.000 2.458 503 F HA 0.460 4.988 4.527 0.002 0.000 0.330 503 F C 0.372 176.151 175.800 -0.036 0.000 1.082 503 F CA -0.814 57.157 58.000 -0.048 0.000 0.995 503 F CB 0.518 39.480 39.000 -0.063 0.000 1.170 503 F HN 0.162 nan 8.300 nan 0.000 0.478 504 E N 2.228 122.529 120.200 0.169 0.000 2.480 504 E HA -0.037 4.315 4.350 0.002 0.000 0.258 504 E C 0.712 177.377 176.600 0.109 0.000 0.984 504 E CA -0.067 56.389 56.400 0.092 0.000 0.930 504 E CB 0.627 30.356 29.700 0.048 0.000 0.936 504 E HN 0.516 nan 8.360 nan 0.000 0.466 505 L N 4.137 125.430 121.223 0.117 0.000 2.093 505 L HA -0.166 4.175 4.340 0.002 0.000 0.208 505 L C 2.026 178.961 176.870 0.109 0.000 1.085 505 L CA 1.869 56.804 54.840 0.158 0.000 0.755 505 L CB -0.283 41.889 42.059 0.189 0.000 0.904 505 L HN 0.650 nan 8.230 nan 0.000 0.435 506 E N -0.941 119.301 120.200 0.070 0.000 2.204 506 E HA -0.219 4.133 4.350 0.002 0.000 0.194 506 E C 2.014 178.530 176.600 -0.140 0.000 0.989 506 E CA 0.927 57.339 56.400 0.019 0.000 0.824 506 E CB 0.111 29.820 29.700 0.015 0.000 0.756 506 E HN 0.464 nan 8.360 nan 0.000 0.477 507 K N -0.035 120.297 120.400 -0.114 0.000 2.116 507 K HA -0.088 4.233 4.320 0.002 0.000 0.203 507 K C 2.099 178.590 176.600 -0.181 0.000 1.052 507 K CA 0.434 56.606 56.287 -0.191 0.000 0.952 507 K CB -0.063 32.354 32.500 -0.138 0.000 0.729 507 K HN 0.121 nan 8.250 nan 0.000 0.446 508 L N 1.327 122.490 121.223 -0.101 0.000 2.083 508 L HA -0.186 4.155 4.340 0.002 0.000 0.209 508 L C 1.998 178.903 176.870 0.058 0.000 1.083 508 L CA 1.688 56.496 54.840 -0.054 0.000 0.752 508 L CB -0.511 41.553 42.059 0.007 0.000 0.899 508 L HN 0.179 nan 8.230 nan 0.000 0.433 509 C N -0.958 118.366 119.300 0.040 0.000 2.457 509 C HA -0.056 4.405 4.460 0.002 0.000 0.278 509 C C 2.751 177.747 174.990 0.010 0.000 1.309 509 C CA 0.338 59.414 59.018 0.097 0.000 1.735 509 C CB -0.945 26.924 27.740 0.215 0.000 1.992 509 C HN 0.475 nan 8.230 nan 0.000 0.493 510 R N -0.297 120.038 120.500 -0.275 0.000 2.092 510 R HA -0.096 4.245 4.340 0.002 0.000 0.231 510 R C 2.062 178.140 176.300 -0.369 0.000 1.119 510 R CA 1.441 57.198 56.100 -0.572 0.000 0.970 510 R CB -0.511 29.103 30.300 -1.144 0.000 0.864 510 R HN 0.556 nan 8.270 nan 0.000 0.440 511 F N 1.550 121.279 119.950 -0.368 0.000 2.026 511 F HA -0.208 4.320 4.527 0.002 0.000 0.296 511 F C 2.089 177.874 175.800 -0.025 0.000 1.133 511 F CA 1.511 59.451 58.000 -0.099 0.000 1.188 511 F CB -0.464 38.436 39.000 -0.167 0.000 0.968 511 F HN -0.145 nan 8.300 nan 0.000 0.476 512 I N -0.147 120.430 120.570 0.011 0.000 2.151 512 I HA -0.389 3.782 4.170 0.002 0.000 0.243 512 I C 2.340 178.392 176.117 -0.108 0.000 1.080 512 I CA 1.383 62.658 61.300 -0.042 0.000 1.339 512 I CB -0.397 37.681 38.000 0.130 0.000 1.039 512 I HN 0.235 nan 8.210 nan 0.000 0.409 513 M N -0.584 118.977 119.600 -0.065 0.000 2.319 513 M HA -0.099 4.382 4.480 0.002 0.000 0.265 513 M C 2.404 178.619 176.300 -0.142 0.000 1.068 513 M CA 1.361 56.596 55.300 -0.107 0.000 1.118 513 M CB -1.175 31.439 32.600 0.023 0.000 1.395 513 M HN 0.101 nan 8.290 nan 0.000 0.435 514 S N 0.247 115.893 115.700 -0.089 0.000 2.453 514 S HA -0.017 4.455 4.470 0.002 0.000 0.231 514 S C 2.124 176.602 174.600 -0.203 0.000 1.005 514 S CA 0.512 58.660 58.200 -0.088 0.000 0.949 514 S CB -0.049 63.187 63.200 0.059 0.000 0.774 514 S HN 0.248 nan 8.310 nan 0.000 0.510 515 V N 1.892 121.638 119.914 -0.281 0.000 2.323 515 V HA -0.114 4.007 4.120 0.002 0.000 0.244 515 V C 2.372 178.428 176.094 -0.063 0.000 1.041 515 V CA 1.597 63.777 62.300 -0.200 0.000 1.025 515 V CB -0.467 31.237 31.823 -0.199 0.000 0.656 515 V HN 0.411 nan 8.190 nan 0.000 0.451 516 K N 0.602 120.719 120.400 -0.471 0.000 2.063 516 K HA -0.257 4.065 4.320 0.002 0.000 0.208 516 K C 2.098 178.458 176.600 -0.401 0.000 1.048 516 K CA 1.923 57.588 56.287 -1.036 0.000 0.928 516 K CB -0.162 31.229 32.500 -1.849 0.000 0.713 516 K HN 0.279 nan 8.250 nan 0.000 0.442 517 K N 0.055 120.286 120.400 -0.281 0.000 2.525 517 K HA 0.022 4.343 4.320 0.002 0.000 0.192 517 K C 0.799 177.348 176.600 -0.084 0.000 1.029 517 K CA 0.496 56.690 56.287 -0.155 0.000 1.029 517 K CB 0.232 32.659 32.500 -0.122 0.000 0.814 517 K HN 0.196 nan 8.250 nan 0.000 0.503 518 N N -0.750 117.906 118.700 -0.074 0.000 2.159 518 N HA 0.018 4.760 4.740 0.002 0.000 0.217 518 N C -1.009 174.447 175.510 -0.089 0.000 1.223 518 N CA -0.021 52.979 53.050 -0.082 0.000 0.896 518 N CB 0.668 39.068 38.487 -0.146 0.000 1.064 518 N HN 0.047 nan 8.380 nan 0.000 0.518 519 Y N 1.909 122.210 120.300 0.001 0.000 2.304 519 Y HA 0.246 4.797 4.550 0.003 0.000 0.328 519 Y C 1.152 177.085 175.900 0.057 0.000 1.123 519 Y CA -0.294 57.846 58.100 0.067 0.000 1.218 519 Y CB 0.886 39.438 38.460 0.153 0.000 1.207 519 Y HN -0.295 nan 8.280 nan 0.000 0.495 520 R N 2.284 122.923 120.500 0.231 0.000 2.652 520 R HA 0.296 4.637 4.340 0.002 0.000 0.271 520 R C -0.044 176.342 176.300 0.144 0.000 1.129 520 R CA -0.828 55.364 56.100 0.153 0.000 1.200 520 R CB 0.430 30.809 30.300 0.132 0.000 1.146 520 R HN 0.542 nan 8.270 nan 0.000 0.581 521 R N 1.561 122.118 120.500 0.094 0.000 4.518 521 R HA 0.116 4.457 4.340 0.002 0.000 0.243 521 R C 0.077 176.407 176.300 0.050 0.000 1.720 521 R CA -0.135 56.009 56.100 0.073 0.000 1.526 521 R CB -0.727 29.605 30.300 0.054 0.000 1.425 521 R HN 0.384 nan 8.270 nan 0.000 0.787 522 V N -2.014 117.932 119.914 0.052 0.000 2.863 522 V HA 0.376 4.497 4.120 0.002 0.000 0.307 522 V C -1.548 174.530 176.094 -0.025 0.000 1.061 522 V CA -1.959 60.345 62.300 0.007 0.000 1.024 522 V CB 1.567 33.401 31.823 0.018 0.000 1.049 522 V HN 0.042 nan 8.190 nan 0.000 0.471 523 P HA -0.166 nan 4.420 nan 0.000 0.215 523 P C 0.818 178.067 177.300 -0.085 0.000 1.163 523 P CA 2.369 65.422 63.100 -0.077 0.000 0.894 523 P CB -0.007 31.620 31.700 -0.122 0.000 0.791 524 Y N -2.299 117.802 120.300 -0.332 0.000 2.697 524 Y HA 0.218 4.769 4.550 0.002 0.000 0.268 524 Y C 0.815 176.433 175.900 -0.470 0.000 1.092 524 Y CA 0.246 58.063 58.100 -0.473 0.000 1.304 524 Y CB -0.484 37.536 38.460 -0.733 0.000 1.446 524 Y HN -0.131 nan 8.280 nan 0.000 0.491 525 H N 2.598 121.381 119.070 -0.478 0.000 3.392 525 H HA 0.192 4.749 4.556 0.002 0.000 0.253 525 H C -0.910 174.315 175.328 -0.171 0.000 1.682 525 H CA -0.029 55.705 56.048 -0.524 0.000 1.535 525 H CB -0.957 28.463 29.762 -0.571 0.000 1.823 525 H HN 0.383 nan 8.280 nan 0.000 0.576 526 N N -0.827 117.789 118.700 -0.141 0.000 2.697 526 N HA -0.032 4.709 4.740 0.002 0.000 0.272 526 N C 0.624 175.931 175.510 -0.339 0.000 1.381 526 N CA -1.181 51.841 53.050 -0.046 0.000 0.797 526 N CB 0.295 38.776 38.487 -0.010 0.000 1.523 526 N HN 0.366 nan 8.380 nan 0.000 0.518 527 W N 0.554 121.554 121.300 -0.500 0.000 2.276 527 W HA -0.329 4.332 4.660 0.002 0.000 0.307 527 W C 1.233 177.394 176.519 -0.597 0.000 1.240 527 W CA 2.300 59.277 57.345 -0.613 0.000 1.249 527 W CB 0.096 29.441 29.460 -0.191 0.000 1.140 527 W HN 0.773 nan 8.180 nan 0.000 0.519 528 K N -0.586 119.455 120.400 -0.599 0.000 2.097 528 K HA -0.279 4.042 4.320 0.002 0.000 0.205 528 K C 2.055 178.187 176.600 -0.780 0.000 1.050 528 K CA 1.903 57.617 56.287 -0.954 0.000 0.938 528 K CB -0.716 31.476 32.500 -0.513 0.000 0.718 528 K HN 0.139 nan 8.250 nan 0.000 0.442 529 H N 0.291 118.956 119.070 -0.674 0.000 2.387 529 H HA 0.004 4.561 4.556 0.002 0.000 0.299 529 H C 1.621 176.650 175.328 -0.499 0.000 1.090 529 H CA 1.763 57.471 56.048 -0.567 0.000 1.332 529 H CB -0.153 29.238 29.762 -0.618 0.000 1.386 529 H HN 0.336 nan 8.280 nan 0.000 0.516 530 A N -0.141 122.254 122.820 -0.708 0.000 1.865 530 A HA -0.151 4.170 4.320 0.002 0.000 0.217 530 A C 2.643 179.832 177.584 -0.659 0.000 1.191 530 A CA 2.178 53.806 52.037 -0.682 0.000 0.623 530 A CB -0.956 17.463 19.000 -0.968 0.000 0.826 530 A HN 0.314 nan 8.150 nan 0.000 0.444 531 V N -0.662 118.706 119.914 -0.909 0.000 2.453 531 V HA -0.164 3.957 4.120 0.002 0.000 0.247 531 V C 2.622 178.453 176.094 -0.439 0.000 1.048 531 V CA 2.206 64.074 62.300 -0.720 0.000 1.049 531 V CB -1.443 29.773 31.823 -1.013 0.000 0.672 531 V HN 0.564 nan 8.190 nan 0.000 0.457 532 T N 0.518 114.767 114.554 -0.508 0.000 2.652 532 T HA -0.180 4.172 4.350 0.002 0.000 0.267 532 T C 2.000 176.595 174.700 -0.174 0.000 1.039 532 T CA 1.852 63.777 62.100 -0.291 0.000 1.153 532 T CB -0.282 68.407 68.868 -0.299 0.000 0.863 532 T HN 0.273 nan 8.240 nan 0.000 0.428 533 V N 1.551 121.268 119.914 -0.328 0.000 2.407 533 V HA -0.145 3.977 4.120 0.002 0.000 0.248 533 V C 2.818 178.812 176.094 -0.166 0.000 1.055 533 V CA 1.605 63.721 62.300 -0.306 0.000 1.049 533 V CB -1.107 30.374 31.823 -0.570 0.000 0.662 533 V HN 0.534 nan 8.190 nan 0.000 0.455 534 A N -0.806 121.941 122.820 -0.122 0.000 1.969 534 A HA -0.268 4.053 4.320 0.002 0.000 0.218 534 A C 2.247 179.907 177.584 0.126 0.000 1.169 534 A CA 1.823 53.885 52.037 0.041 0.000 0.635 534 A CB -0.794 18.287 19.000 0.136 0.000 0.810 534 A HN 0.738 nan 8.150 nan 0.000 0.445 535 H N -1.248 117.850 119.070 0.045 0.000 2.395 535 H HA -0.125 4.433 4.556 0.002 0.000 0.299 535 H C 2.148 177.583 175.328 0.177 0.000 1.070 535 H CA 1.723 57.857 56.048 0.144 0.000 1.356 535 H CB -0.388 29.467 29.762 0.155 0.000 1.401 535 H HN 0.467 nan 8.280 nan 0.000 0.524 536 C N 0.908 120.179 119.300 -0.049 0.000 2.422 536 C HA -0.126 4.335 4.460 0.002 0.000 0.279 536 C C 2.887 177.857 174.990 -0.033 0.000 1.305 536 C CA 1.149 60.139 59.018 -0.048 0.000 1.757 536 C CB -1.125 26.650 27.740 0.058 0.000 1.962 536 C HN 0.643 nan 8.230 nan 0.000 0.499 537 M N -0.021 119.565 119.600 -0.025 0.000 2.059 537 M HA -0.115 4.366 4.480 0.002 0.000 0.259 537 M C 2.005 178.287 176.300 -0.031 0.000 1.072 537 M CA 2.126 57.407 55.300 -0.031 0.000 1.117 537 M CB -1.467 31.124 32.600 -0.014 0.000 1.320 537 M HN 0.562 nan 8.290 nan 0.000 0.408 538 Y N 0.689 120.917 120.300 -0.120 0.000 2.193 538 Y HA -0.191 4.360 4.550 0.001 0.000 0.285 538 Y C 2.006 177.802 175.900 -0.174 0.000 1.166 538 Y CA 2.192 60.216 58.100 -0.127 0.000 1.181 538 Y CB -0.777 37.629 38.460 -0.091 0.000 0.976 538 Y HN 0.327 nan 8.280 nan 0.000 0.520 539 A N 0.223 122.839 122.820 -0.341 0.000 1.898 539 A HA -0.116 4.205 4.320 0.002 0.000 0.216 539 A C 2.296 179.730 177.584 -0.251 0.000 1.181 539 A CA 1.810 53.563 52.037 -0.474 0.000 0.620 539 A CB -0.978 17.735 19.000 -0.477 0.000 0.819 539 A HN 0.568 nan 8.150 nan 0.000 0.442 540 I N -0.325 120.246 120.570 0.002 0.000 2.286 540 I HA -0.219 3.952 4.170 0.002 0.000 0.245 540 I C 2.332 178.412 176.117 -0.062 0.000 1.104 540 I CA 0.846 62.200 61.300 0.091 0.000 1.397 540 I CB -0.315 37.715 38.000 0.050 0.000 1.072 540 I HN 0.287 nan 8.210 nan 0.000 0.417 541 L N 0.014 121.135 121.223 -0.170 0.000 1.990 541 L HA -0.271 4.071 4.340 0.002 0.000 0.213 541 L C 2.756 179.571 176.870 -0.093 0.000 1.072 541 L CA 1.396 56.126 54.840 -0.182 0.000 0.755 541 L CB -0.834 41.123 42.059 -0.171 0.000 0.889 541 L HN 0.310 nan 8.230 nan 0.000 0.432 542 Q N 0.030 119.693 119.800 -0.228 0.000 2.135 542 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 542 Q C 1.786 177.721 176.000 -0.109 0.000 0.981 542 Q CA 1.287 56.955 55.803 -0.225 0.000 0.856 542 Q CB -0.480 27.967 28.738 -0.485 0.000 0.902 542 Q HN 0.625 nan 8.270 nan 0.000 0.425 543 N N 0.613 119.257 118.700 -0.094 0.000 2.467 543 N HA -0.018 4.723 4.740 0.002 0.000 0.184 543 N C 0.250 175.806 175.510 0.077 0.000 1.106 543 N CA 0.345 53.394 53.050 -0.003 0.000 0.892 543 N CB 0.256 38.774 38.487 0.052 0.000 0.969 543 N HN 0.265 nan 8.380 nan 0.000 0.454 544 N N -0.483 118.280 118.700 0.105 0.000 2.387 544 N HA -0.006 4.735 4.740 0.002 0.000 0.259 544 N C 0.634 176.291 175.510 0.246 0.000 1.369 544 N CA -0.082 53.082 53.050 0.190 0.000 0.867 544 N CB 0.357 39.012 38.487 0.280 0.000 1.341 544 N HN 0.243 nan 8.380 nan 0.000 0.495 545 H N 1.964 121.083 119.070 0.082 0.000 2.289 545 H HA -0.166 4.391 4.556 0.002 0.000 0.294 545 H C 2.065 177.467 175.328 0.123 0.000 1.095 545 H CA 3.177 59.270 56.048 0.075 0.000 1.256 545 H CB 0.185 29.952 29.762 0.008 0.000 1.359 545 H HN 0.228 nan 8.280 nan 0.000 0.487 546 T N -1.456 113.194 114.554 0.160 0.000 2.995 546 T HA -0.097 4.254 4.350 0.002 0.000 0.269 546 T C 1.938 176.639 174.700 0.001 0.000 1.091 546 T CA 0.895 63.040 62.100 0.075 0.000 1.128 546 T CB -0.337 68.582 68.868 0.085 0.000 0.891 546 T HN 0.161 nan 8.240 nan 0.000 0.492 547 L N 0.046 121.274 121.223 0.009 0.000 2.456 547 L HA 0.401 4.742 4.340 0.002 0.000 0.224 547 L C -0.463 176.105 176.870 -0.504 0.000 1.148 547 L CA 0.351 55.074 54.840 -0.196 0.000 0.825 547 L CB -1.024 40.933 42.059 -0.171 0.000 0.937 547 L HN 0.243 nan 8.230 nan 0.000 0.450 548 F N -1.414 118.485 119.950 -0.084 0.000 2.563 548 F HA 0.457 4.985 4.527 0.002 0.000 0.316 548 F C 0.768 176.491 175.800 -0.129 0.000 1.076 548 F CA -0.966 56.979 58.000 -0.093 0.000 0.921 548 F CB 1.134 40.079 39.000 -0.092 0.000 1.209 548 F HN -0.237 nan 8.300 nan 0.000 0.462 549 T N -2.471 112.123 114.554 0.067 0.000 2.899 549 T HA 0.216 4.567 4.350 0.002 0.000 0.284 549 T C 0.523 175.218 174.700 -0.007 0.000 1.004 549 T CA -0.643 61.457 62.100 0.001 0.000 1.043 549 T CB 1.057 69.922 68.868 -0.004 0.000 1.013 549 T HN 0.483 nan 8.240 nan 0.000 0.518 550 D N 0.256 120.638 120.400 -0.030 0.000 2.172 550 D HA -0.116 4.525 4.640 0.002 0.000 0.196 550 D C 1.705 177.999 176.300 -0.010 0.000 0.999 550 D CA 0.921 54.903 54.000 -0.030 0.000 0.856 550 D CB -0.275 40.507 40.800 -0.029 0.000 0.934 550 D HN 0.370 nan 8.370 nan 0.000 0.453 551 L N 0.774 121.995 121.223 -0.004 0.000 2.023 551 L HA -0.075 4.266 4.340 0.002 0.000 0.205 551 L C 1.968 178.852 176.870 0.024 0.000 1.073 551 L CA 1.659 56.500 54.840 0.002 0.000 0.745 551 L CB -0.540 41.509 42.059 -0.016 0.000 0.900 551 L HN -0.021 nan 8.230 nan 0.000 0.435 552 E N -0.648 119.575 120.200 0.039 0.000 2.033 552 E HA -0.292 4.059 4.350 0.002 0.000 0.199 552 E C 2.260 178.896 176.600 0.060 0.000 1.011 552 E CA 1.824 58.268 56.400 0.072 0.000 0.815 552 E CB -0.219 29.577 29.700 0.160 0.000 0.755 552 E HN 0.423 nan 8.360 nan 0.000 0.451 553 R N 0.855 121.380 120.500 0.041 0.000 2.103 553 R HA -0.169 4.172 4.340 0.002 0.000 0.242 553 R C 2.349 178.698 176.300 0.082 0.000 1.142 553 R CA 1.438 57.544 56.100 0.010 0.000 0.960 553 R CB -0.243 30.036 30.300 -0.034 0.000 0.858 553 R HN 0.081 nan 8.270 nan 0.000 0.439 554 K N -0.276 120.199 120.400 0.124 0.000 2.032 554 K HA -0.126 4.195 4.320 0.002 0.000 0.209 554 K C 2.210 179.001 176.600 0.318 0.000 1.048 554 K CA 1.567 58.017 56.287 0.273 0.000 0.927 554 K CB -0.371 32.315 32.500 0.311 0.000 0.712 554 K HN 0.322 nan 8.250 nan 0.000 0.441 555 G N 0.828 109.748 108.800 0.199 0.000 2.408 555 G HA2 -0.195 3.767 3.960 0.002 0.000 0.217 555 G HA3 -0.195 3.767 3.960 0.002 0.000 0.217 555 G C 1.451 176.445 174.900 0.157 0.000 1.150 555 G CA 0.479 45.675 45.100 0.158 0.000 0.776 555 G HN 0.092 nan 8.290 nan 0.000 0.542 556 L N -0.161 121.126 121.223 0.106 0.000 2.093 556 L HA 0.071 4.412 4.340 0.002 0.000 0.208 556 L C 2.813 179.752 176.870 0.115 0.000 1.085 556 L CA 0.417 55.297 54.840 0.068 0.000 0.755 556 L CB -0.274 41.771 42.059 -0.022 0.000 0.904 556 L HN 0.178 nan 8.230 nan 0.000 0.435 557 L N -0.693 120.633 121.223 0.171 0.000 2.109 557 L HA -0.164 4.177 4.340 0.002 0.000 0.207 557 L C 2.415 179.542 176.870 0.427 0.000 1.086 557 L CA 0.629 55.629 54.840 0.267 0.000 0.760 557 L CB -0.261 41.913 42.059 0.191 0.000 0.910 557 L HN 0.228 nan 8.230 nan 0.000 0.437 558 I N 0.087 120.897 120.570 0.401 0.000 2.439 558 I HA -0.164 4.007 4.170 0.002 0.000 0.251 558 I C 2.775 179.080 176.117 0.313 0.000 1.139 558 I CA 1.232 62.781 61.300 0.414 0.000 1.438 558 I CB -1.465 36.779 38.000 0.408 0.000 1.085 558 I HN 0.141 nan 8.210 nan 0.000 0.427 559 A N 0.569 123.539 122.820 0.250 0.000 1.858 559 A HA -0.202 4.119 4.320 0.002 0.000 0.216 559 A C 2.627 180.324 177.584 0.187 0.000 1.190 559 A CA 1.874 54.034 52.037 0.205 0.000 0.617 559 A CB -1.134 17.950 19.000 0.141 0.000 0.827 559 A HN 0.468 nan 8.150 nan 0.000 0.443 560 C N -1.290 118.084 119.300 0.124 0.000 2.418 560 C HA -0.108 4.353 4.460 0.002 0.000 0.280 560 C C 2.502 177.577 174.990 0.143 0.000 1.223 560 C CA 1.115 60.155 59.018 0.036 0.000 1.736 560 C CB -1.607 26.113 27.740 -0.033 0.000 2.056 560 C HN 0.669 nan 8.230 nan 0.000 0.459 561 L N 0.763 122.023 121.223 0.062 0.000 2.064 561 L HA -0.231 4.110 4.340 0.002 0.000 0.216 561 L C 2.194 179.142 176.870 0.129 0.000 1.077 561 L CA 2.160 56.955 54.840 -0.075 0.000 0.766 561 L CB -0.636 41.194 42.059 -0.380 0.000 0.890 561 L HN 0.507 nan 8.230 nan 0.000 0.435 562 C N -0.883 118.521 119.300 0.174 0.000 2.634 562 C HA 0.056 4.517 4.460 0.002 0.000 0.268 562 C C 2.498 177.537 174.990 0.082 0.000 1.322 562 C CA 0.130 59.234 59.018 0.143 0.000 1.737 562 C CB -1.339 26.491 27.740 0.150 0.000 1.976 562 C HN 0.738 nan 8.230 nan 0.000 0.547 563 H N 0.367 119.458 119.070 0.035 0.000 2.492 563 H HA -0.149 4.408 4.556 0.002 0.000 0.296 563 H C 0.516 175.680 175.328 -0.274 0.000 1.095 563 H CA 1.952 57.981 56.048 -0.032 0.000 1.281 563 H CB -0.248 29.497 29.762 -0.029 0.000 1.374 563 H HN 0.326 nan 8.280 nan 0.000 0.545 564 D N 0.164 120.001 120.400 -0.938 0.000 2.479 564 D HA 0.204 4.845 4.640 0.002 0.000 0.218 564 D C 0.159 176.072 176.300 -0.646 0.000 1.177 564 D CA -0.380 52.953 54.000 -1.111 0.000 0.830 564 D CB -0.048 40.263 40.800 -0.815 0.000 1.014 564 D HN 0.208 nan 8.370 nan 0.000 0.503 565 L N 1.210 122.114 121.223 -0.533 0.000 2.640 565 L HA -0.066 4.275 4.340 0.002 0.000 0.280 565 L C 0.293 177.052 176.870 -0.185 0.000 1.229 565 L CA 0.503 54.953 54.840 -0.649 0.000 0.919 565 L CB 0.183 42.014 42.059 -0.380 0.000 1.168 565 L HN 0.130 nan 8.230 nan 0.000 0.496 566 D N 1.827 122.022 120.400 -0.341 0.000 2.737 566 D HA -0.266 4.376 4.640 0.002 0.000 0.238 566 D C -0.071 176.336 176.300 0.178 0.000 1.157 566 D CA 0.667 54.660 54.000 -0.012 0.000 0.694 566 D CB -0.596 40.230 40.800 0.042 0.000 1.021 566 D HN 0.462 nan 8.370 nan 0.000 0.420 567 H N 0.524 119.681 119.070 0.144 0.000 2.505 567 H HA 0.441 4.999 4.556 0.002 0.000 0.351 567 H C 0.985 176.388 175.328 0.125 0.000 1.151 567 H CA -0.076 56.088 56.048 0.192 0.000 1.339 567 H CB 0.867 30.725 29.762 0.160 0.000 1.483 567 H HN 0.134 nan 8.280 nan 0.000 0.558 568 R N 0.946 121.482 120.500 0.060 0.000 2.509 568 R HA 0.178 4.519 4.340 0.002 0.000 0.300 568 R C 1.052 177.366 176.300 0.024 0.000 0.985 568 R CA 0.480 56.639 56.100 0.098 0.000 1.092 568 R CB 0.479 30.851 30.300 0.120 0.000 1.237 568 R HN 0.944 nan 8.270 nan 0.000 0.546 569 G N 0.452 109.440 108.800 0.313 0.000 2.179 569 G HA2 -0.312 3.649 3.960 0.002 0.000 0.257 569 G HA3 -0.312 3.649 3.960 0.002 0.000 0.257 569 G C -0.179 174.591 174.900 -0.217 0.000 1.010 569 G CA 0.094 45.243 45.100 0.083 0.000 0.736 569 G HN 0.311 nan 8.290 nan 0.000 0.513 570 F N 1.285 121.322 119.950 0.145 0.000 2.493 570 F HA 0.573 5.101 4.527 0.002 0.000 0.329 570 F C 0.965 176.809 175.800 0.073 0.000 1.126 570 F CA -0.434 57.557 58.000 -0.015 0.000 0.937 570 F CB 2.016 40.893 39.000 -0.206 0.000 1.146 570 F HN 0.242 nan 8.300 nan 0.000 0.442 571 S N 1.770 117.677 115.700 0.345 0.000 2.614 571 S HA 0.194 4.666 4.470 0.002 0.000 0.265 571 S C 0.874 175.585 174.600 0.185 0.000 1.303 571 S CA -0.793 57.574 58.200 0.279 0.000 1.000 571 S CB 0.934 64.287 63.200 0.256 0.000 0.935 571 S HN 0.627 nan 8.310 nan 0.000 0.551 572 N N 1.490 120.270 118.700 0.133 0.000 2.043 572 N HA -0.111 4.630 4.740 0.002 0.000 0.193 572 N C 1.957 177.492 175.510 0.042 0.000 1.037 572 N CA 1.607 54.701 53.050 0.074 0.000 0.851 572 N CB -1.262 37.270 38.487 0.074 0.000 1.027 572 N HN 0.660 nan 8.380 nan 0.000 0.422 573 S N 0.106 115.832 115.700 0.043 0.000 2.406 573 S HA -0.266 4.205 4.470 0.002 0.000 0.242 573 S C 1.801 176.325 174.600 -0.126 0.000 1.079 573 S CA 1.674 59.861 58.200 -0.021 0.000 1.133 573 S CB -0.582 62.619 63.200 0.003 0.000 1.005 573 S HN 0.520 nan 8.310 nan 0.000 0.443 574 Y N 1.382 121.559 120.300 -0.205 0.000 2.145 574 Y HA -0.084 4.468 4.550 0.002 0.000 0.286 574 Y C 1.972 177.638 175.900 -0.390 0.000 1.145 574 Y CA 1.597 59.462 58.100 -0.393 0.000 1.148 574 Y CB -0.302 38.074 38.460 -0.141 0.000 0.981 574 Y HN 0.186 nan 8.280 nan 0.000 0.507 575 L N -0.154 121.055 121.223 -0.025 0.000 2.141 575 L HA -0.203 4.139 4.340 0.002 0.000 0.209 575 L C 2.407 179.236 176.870 -0.069 0.000 1.094 575 L CA 1.388 56.211 54.840 -0.028 0.000 0.763 575 L CB -0.528 41.520 42.059 -0.019 0.000 0.908 575 L HN 0.271 nan 8.230 nan 0.000 0.437 576 Q N -0.574 119.169 119.800 -0.094 0.000 2.033 576 Q HA -0.138 4.203 4.340 0.002 0.000 0.196 576 Q C 2.227 178.145 176.000 -0.136 0.000 0.970 576 Q CA 0.809 56.568 55.803 -0.075 0.000 0.828 576 Q CB -0.052 28.660 28.738 -0.045 0.000 0.895 576 Q HN 0.110 nan 8.270 nan 0.000 0.440 577 K N 0.609 120.841 120.400 -0.281 0.000 2.089 577 K HA -0.132 4.189 4.320 0.002 0.000 0.210 577 K C 0.803 177.332 176.600 -0.119 0.000 1.048 577 K CA 1.434 57.523 56.287 -0.331 0.000 0.926 577 K CB -0.090 31.995 32.500 -0.692 0.000 0.714 577 K HN 0.243 nan 8.250 nan 0.000 0.448 578 F N 1.621 121.426 119.950 -0.242 0.000 2.923 578 F HA 0.169 4.697 4.527 0.002 0.000 0.314 578 F C -0.380 175.318 175.800 -0.170 0.000 1.196 578 F CA -0.994 56.856 58.000 -0.251 0.000 1.320 578 F CB 0.183 38.930 39.000 -0.422 0.000 0.953 578 F HN -0.093 nan 8.300 nan 0.000 0.505 579 D N 1.360 121.773 120.400 0.020 0.000 2.971 579 D HA -0.276 4.365 4.640 0.002 0.000 0.212 579 D C 0.080 176.394 176.300 0.023 0.000 1.243 579 D CA 0.849 54.857 54.000 0.014 0.000 0.781 579 D CB -0.847 39.956 40.800 0.005 0.000 0.894 579 D HN 0.494 nan 8.370 nan 0.000 0.392 580 H N 0.743 119.784 119.070 -0.049 0.000 2.562 580 H HA 0.093 4.650 4.556 0.002 0.000 0.352 580 H C -1.366 173.940 175.328 -0.037 0.000 1.125 580 H CA -1.488 54.538 56.048 -0.037 0.000 1.379 580 H CB 1.382 31.128 29.762 -0.027 0.000 1.464 580 H HN -0.094 nan 8.280 nan 0.000 0.563 581 P HA -0.238 nan 4.420 nan 0.000 0.219 581 P C 1.872 179.224 177.300 0.087 0.000 1.161 581 P CA 1.546 64.590 63.100 -0.095 0.000 0.909 581 P CB 0.098 31.669 31.700 -0.214 0.000 0.793 582 L N -1.658 119.763 121.223 0.330 0.000 2.129 582 L HA -0.214 4.127 4.340 0.002 0.000 0.212 582 L C 2.440 179.424 176.870 0.190 0.000 1.087 582 L CA 1.587 56.559 54.840 0.219 0.000 0.757 582 L CB -1.078 41.047 42.059 0.109 0.000 0.896 582 L HN -0.026 nan 8.230 nan 0.000 0.434 583 A N -0.273 122.633 122.820 0.143 0.000 1.968 583 A HA -0.019 4.302 4.320 0.002 0.000 0.217 583 A C 2.525 180.135 177.584 0.045 0.000 1.169 583 A CA 1.395 53.488 52.037 0.092 0.000 0.638 583 A CB -0.482 18.555 19.000 0.062 0.000 0.812 583 A HN 0.376 nan 8.150 nan 0.000 0.446 584 A N -0.467 122.357 122.820 0.006 0.000 1.897 584 A HA 0.072 4.393 4.320 0.002 0.000 0.215 584 A C 2.161 179.686 177.584 -0.098 0.000 1.181 584 A CA 1.266 53.280 52.037 -0.038 0.000 0.620 584 A CB -0.520 18.451 19.000 -0.049 0.000 0.821 584 A HN 0.469 nan 8.150 nan 0.000 0.443 585 L N -1.666 119.442 121.223 -0.192 0.000 2.056 585 L HA -0.075 4.266 4.340 0.002 0.000 0.207 585 L C -0.067 176.472 176.870 -0.552 0.000 1.078 585 L CA 0.961 55.527 54.840 -0.456 0.000 0.749 585 L CB -0.048 41.580 42.059 -0.718 0.000 0.901 585 L HN 0.505 nan 8.230 nan 0.000 0.433 586 Y N -1.247 119.068 120.300 0.026 0.000 2.555 586 Y HA 0.180 4.731 4.550 0.002 0.000 0.326 586 Y C 1.321 177.234 175.900 0.023 0.000 0.984 586 Y CA -0.460 57.658 58.100 0.031 0.000 1.298 586 Y CB 0.924 39.407 38.460 0.039 0.000 1.094 586 Y HN -0.007 nan 8.280 nan 0.000 0.500 587 S N 0.627 116.398 115.700 0.118 0.000 2.359 587 S HA -0.114 4.357 4.470 0.002 0.000 0.224 587 S C 0.936 175.585 174.600 0.082 0.000 1.035 587 S CA 1.482 59.727 58.200 0.075 0.000 1.018 587 S CB -0.487 62.741 63.200 0.046 0.000 0.876 587 S HN 0.675 nan 8.310 nan 0.000 0.448 588 T N -2.333 112.278 114.554 0.096 0.000 2.926 588 T HA 0.630 4.981 4.350 0.002 0.000 0.289 588 T C -0.056 174.698 174.700 0.091 0.000 1.054 588 T CA -0.154 61.995 62.100 0.081 0.000 1.015 588 T CB 1.358 70.264 68.868 0.064 0.000 1.167 588 T HN 0.380 nan 8.240 nan 0.000 0.526 589 S N 0.863 116.608 115.700 0.075 0.000 3.378 589 S HA -0.183 4.288 4.470 0.002 0.000 0.365 589 S C 1.335 175.960 174.600 0.041 0.000 0.951 589 S CA 0.776 59.015 58.200 0.065 0.000 1.274 589 S CB -2.060 61.175 63.200 0.058 0.000 0.915 589 S HN 0.905 nan 8.310 nan 0.000 0.513 590 T N 1.768 116.353 114.554 0.053 0.000 2.622 590 T HA -0.138 4.213 4.350 0.002 0.000 0.266 590 T C 2.061 176.710 174.700 -0.086 0.000 1.047 590 T CA 1.515 63.649 62.100 0.056 0.000 1.159 590 T CB -0.161 68.749 68.868 0.070 0.000 0.863 590 T HN 0.399 nan 8.240 nan 0.000 0.422 591 M N 0.828 120.367 119.600 -0.101 0.000 2.077 591 M HA -0.016 4.465 4.480 0.002 0.000 0.261 591 M C 2.266 178.356 176.300 -0.350 0.000 1.070 591 M CA 1.494 56.638 55.300 -0.259 0.000 1.125 591 M CB -1.325 31.164 32.600 -0.185 0.000 1.339 591 M HN 0.164 nan 8.290 nan 0.000 0.409 592 E N 0.505 120.698 120.200 -0.012 0.000 2.068 592 E HA -0.251 4.101 4.350 0.002 0.000 0.207 592 E C 1.987 178.582 176.600 -0.009 0.000 1.032 592 E CA 1.820 58.316 56.400 0.160 0.000 0.839 592 E CB -0.516 29.262 29.700 0.130 0.000 0.758 592 E HN 0.572 nan 8.360 nan 0.000 0.457 593 Q N -1.030 118.665 119.800 -0.175 0.000 2.234 593 Q HA -0.216 4.125 4.340 0.002 0.000 0.206 593 Q C 2.077 177.771 176.000 -0.511 0.000 0.980 593 Q CA 1.538 57.148 55.803 -0.321 0.000 0.869 593 Q CB -0.239 28.192 28.738 -0.510 0.000 0.912 593 Q HN 0.460 nan 8.270 nan 0.000 0.436 594 H N 0.200 118.847 119.070 -0.705 0.000 2.395 594 H HA -0.094 4.463 4.556 0.002 0.000 0.299 594 H C 1.790 176.962 175.328 -0.259 0.000 1.070 594 H CA 1.538 57.290 56.048 -0.493 0.000 1.356 594 H CB 0.126 29.635 29.762 -0.421 0.000 1.401 594 H HN 0.274 nan 8.280 nan 0.000 0.524 595 H N -0.658 118.295 119.070 -0.196 0.000 2.290 595 H HA -0.172 4.385 4.556 0.002 0.000 0.298 595 H C 2.115 177.387 175.328 -0.093 0.000 1.087 595 H CA 1.589 57.530 56.048 -0.178 0.000 1.291 595 H CB -1.070 28.654 29.762 -0.064 0.000 1.369 595 H HN 0.410 nan 8.280 nan 0.000 0.492 596 F N 1.498 121.438 119.950 -0.016 0.000 2.126 596 F HA -0.250 4.278 4.527 0.002 0.000 0.299 596 F C 2.859 178.644 175.800 -0.025 0.000 1.096 596 F CA 1.631 59.628 58.000 -0.005 0.000 1.255 596 F CB -0.545 38.455 39.000 0.000 0.000 0.997 596 F HN 0.047 nan 8.300 nan 0.000 0.479 597 S N -0.440 115.158 115.700 -0.170 0.000 2.368 597 S HA -0.212 4.259 4.470 0.002 0.000 0.225 597 S C 2.067 176.543 174.600 -0.205 0.000 1.030 597 S CA 1.374 59.452 58.200 -0.204 0.000 0.999 597 S CB -0.378 62.809 63.200 -0.021 0.000 0.844 597 S HN 0.518 nan 8.310 nan 0.000 0.459 598 Q N 0.450 120.098 119.800 -0.254 0.000 2.084 598 Q HA -0.086 4.255 4.340 0.002 0.000 0.202 598 Q C 2.366 178.267 176.000 -0.165 0.000 0.978 598 Q CA 1.890 57.560 55.803 -0.222 0.000 0.844 598 Q CB -1.309 27.234 28.738 -0.325 0.000 0.898 598 Q HN 0.614 nan 8.270 nan 0.000 0.426 599 T N 1.220 115.689 114.554 -0.141 0.000 2.607 599 T HA -0.140 4.211 4.350 0.002 0.000 0.267 599 T C 2.124 176.798 174.700 -0.042 0.000 1.049 599 T CA 1.820 63.891 62.100 -0.048 0.000 1.162 599 T CB -0.486 68.395 68.868 0.021 0.000 0.863 599 T HN 0.067 nan 8.240 nan 0.000 0.424 600 V N 1.533 121.333 119.914 -0.191 0.000 2.407 600 V HA -0.168 3.953 4.120 0.002 0.000 0.248 600 V C 2.722 178.780 176.094 -0.060 0.000 1.055 600 V CA 1.793 64.007 62.300 -0.144 0.000 1.049 600 V CB -0.866 30.783 31.823 -0.291 0.000 0.662 600 V HN 0.453 nan 8.190 nan 0.000 0.455 601 S N -0.079 115.566 115.700 -0.092 0.000 2.383 601 S HA -0.113 4.358 4.470 0.002 0.000 0.229 601 S C 1.850 176.381 174.600 -0.116 0.000 1.030 601 S CA 1.582 59.722 58.200 -0.101 0.000 1.002 601 S CB -0.315 62.802 63.200 -0.139 0.000 0.829 601 S HN 0.537 nan 8.310 nan 0.000 0.467 602 I N 0.934 121.450 120.570 -0.091 0.000 2.353 602 I HA -0.100 4.071 4.170 0.002 0.000 0.248 602 I C 1.929 178.079 176.117 0.055 0.000 1.119 602 I CA 0.813 62.056 61.300 -0.095 0.000 1.417 602 I CB -0.237 37.696 38.000 -0.112 0.000 1.078 602 I HN 0.217 nan 8.210 nan 0.000 0.421 603 L N 0.015 121.335 121.223 0.162 0.000 2.083 603 L HA -0.229 4.112 4.340 0.002 0.000 0.209 603 L C 2.460 179.402 176.870 0.119 0.000 1.083 603 L CA 1.372 56.326 54.840 0.190 0.000 0.752 603 L CB -0.480 41.699 42.059 0.201 0.000 0.899 603 L HN 0.300 nan 8.230 nan 0.000 0.433 604 Q N -0.151 119.681 119.800 0.053 0.000 2.364 604 Q HA -0.030 4.311 4.340 0.002 0.000 0.207 604 Q C 0.440 176.428 176.000 -0.019 0.000 0.970 604 Q CA 0.278 56.094 55.803 0.022 0.000 0.888 604 Q CB 0.001 28.738 28.738 -0.002 0.000 0.951 604 Q HN 0.444 nan 8.270 nan 0.000 0.469 605 L N 1.789 122.961 121.223 -0.086 0.000 2.453 605 L HA -0.003 4.338 4.340 0.002 0.000 0.272 605 L C 0.823 177.696 176.870 0.004 0.000 1.182 605 L CA -0.161 54.577 54.840 -0.171 0.000 0.858 605 L CB 0.267 41.974 42.059 -0.587 0.000 1.120 605 L HN 0.102 nan 8.230 nan 0.000 0.474 606 E N 2.765 122.977 120.200 0.020 0.000 2.606 606 E HA -0.065 4.286 4.350 0.002 0.000 0.248 606 E C 1.010 177.678 176.600 0.115 0.000 1.005 606 E CA 1.001 57.435 56.400 0.056 0.000 0.946 606 E CB 0.264 29.980 29.700 0.026 0.000 0.928 606 E HN 0.831 nan 8.360 nan 0.000 0.494 607 G N 4.747 113.580 108.800 0.055 0.000 2.148 607 G HA2 -0.304 3.658 3.960 0.002 0.000 0.254 607 G HA3 -0.304 3.658 3.960 0.002 0.000 0.254 607 G C 0.556 175.405 174.900 -0.086 0.000 0.981 607 G CA 0.705 45.784 45.100 -0.035 0.000 0.670 607 G HN 0.725 nan 8.290 nan 0.000 0.528 608 H N -0.448 118.579 119.070 -0.071 0.000 2.553 608 H HA 0.193 4.750 4.556 0.002 0.000 0.276 608 H C 1.552 176.844 175.328 -0.061 0.000 0.979 608 H CA 0.444 56.474 56.048 -0.031 0.000 1.268 608 H CB 0.252 30.038 29.762 0.040 0.000 1.450 608 H HN 0.289 nan 8.280 nan 0.000 0.527 609 N N 2.257 120.997 118.700 0.068 0.000 2.454 609 N HA -0.053 4.688 4.740 0.002 0.000 0.285 609 N C 1.110 176.570 175.510 -0.084 0.000 1.233 609 N CA -0.013 53.052 53.050 0.025 0.000 1.036 609 N CB -0.180 38.385 38.487 0.130 0.000 1.423 609 N HN 0.530 nan 8.380 nan 0.000 0.495 610 I N -1.097 119.247 120.570 -0.376 0.000 2.850 610 I HA -0.117 4.055 4.170 0.002 0.000 0.266 610 I C 0.614 176.626 176.117 -0.175 0.000 1.257 610 I CA 1.159 62.187 61.300 -0.453 0.000 1.465 610 I CB -0.398 36.935 38.000 -1.112 0.000 1.091 610 I HN 0.154 nan 8.210 nan 0.000 0.467 611 F N 0.846 120.877 119.950 0.135 0.000 2.693 611 F HA 0.200 4.728 4.527 0.002 0.000 0.303 611 F C 2.277 178.249 175.800 0.288 0.000 1.097 611 F CA -0.335 57.802 58.000 0.228 0.000 1.330 611 F CB -0.005 39.052 39.000 0.096 0.000 1.067 611 F HN -0.026 nan 8.300 nan 0.000 0.565 612 S N 0.094 115.988 115.700 0.323 0.000 2.359 612 S HA -0.242 4.229 4.470 0.002 0.000 0.223 612 S C 2.337 177.038 174.600 0.169 0.000 1.039 612 S CA 2.257 60.579 58.200 0.204 0.000 1.042 612 S CB -0.787 62.477 63.200 0.107 0.000 0.915 612 S HN 0.553 nan 8.310 nan 0.000 0.439 613 T N 0.719 115.364 114.554 0.151 0.000 2.977 613 T HA 0.062 4.413 4.350 0.002 0.000 0.271 613 T C 0.715 175.481 174.700 0.110 0.000 1.105 613 T CA 0.402 62.563 62.100 0.102 0.000 1.116 613 T CB -0.661 68.248 68.868 0.068 0.000 0.878 613 T HN 0.179 nan 8.240 nan 0.000 0.509 614 L N 3.011 124.342 121.223 0.181 0.000 2.461 614 L HA 0.233 4.574 4.340 0.002 0.000 0.272 614 L C 0.967 177.924 176.870 0.146 0.000 1.197 614 L CA -0.702 54.237 54.840 0.166 0.000 0.836 614 L CB 0.529 42.723 42.059 0.226 0.000 1.105 614 L HN 0.362 nan 8.230 nan 0.000 0.477 615 S N 0.361 116.119 115.700 0.096 0.000 2.579 615 S HA 0.018 4.490 4.470 0.002 0.000 0.275 615 S C 1.231 175.890 174.600 0.099 0.000 1.345 615 S CA -0.260 57.983 58.200 0.073 0.000 1.031 615 S CB 1.344 64.571 63.200 0.045 0.000 0.892 615 S HN 0.751 nan 8.310 nan 0.000 0.529 616 S N 1.567 117.304 115.700 0.062 0.000 2.400 616 S HA -0.187 4.284 4.470 0.002 0.000 0.232 616 S C 1.926 176.582 174.600 0.092 0.000 1.025 616 S CA 1.323 59.559 58.200 0.060 0.000 0.993 616 S CB -1.099 62.105 63.200 0.007 0.000 0.808 616 S HN 0.861 nan 8.310 nan 0.000 0.478 617 S N 1.660 117.399 115.700 0.065 0.000 2.355 617 S HA -0.120 4.351 4.470 0.002 0.000 0.222 617 S C 1.908 176.543 174.600 0.058 0.000 1.031 617 S CA 1.285 59.517 58.200 0.053 0.000 0.993 617 S CB -0.499 62.721 63.200 0.032 0.000 0.859 617 S HN 0.717 nan 8.310 nan 0.000 0.453 618 E N -0.717 119.519 120.200 0.059 0.000 2.072 618 E HA -0.110 4.241 4.350 0.002 0.000 0.190 618 E C 1.834 178.449 176.600 0.025 0.000 0.982 618 E CA 1.236 57.656 56.400 0.033 0.000 0.803 618 E CB -0.347 29.371 29.700 0.030 0.000 0.755 618 E HN 0.726 nan 8.360 nan 0.000 0.453 619 Y N 2.530 122.809 120.300 -0.035 0.000 2.081 619 Y HA -0.330 4.221 4.550 0.002 0.000 0.280 619 Y C 2.352 178.211 175.900 -0.069 0.000 1.163 619 Y CA 2.402 60.468 58.100 -0.056 0.000 1.135 619 Y CB -0.051 38.414 38.460 0.008 0.000 0.970 619 Y HN 0.083 nan 8.280 nan 0.000 0.498 620 E N -0.393 119.945 120.200 0.229 0.000 2.204 620 E HA -0.276 4.075 4.350 0.002 0.000 0.194 620 E C 2.176 178.785 176.600 0.015 0.000 0.989 620 E CA 1.290 57.776 56.400 0.143 0.000 0.824 620 E CB -0.503 29.290 29.700 0.156 0.000 0.756 620 E HN 0.673 nan 8.360 nan 0.000 0.477 621 Q N 0.638 120.431 119.800 -0.012 0.000 2.079 621 Q HA -0.105 4.236 4.340 0.002 0.000 0.200 621 Q C 2.251 178.197 176.000 -0.089 0.000 0.974 621 Q CA 1.452 57.234 55.803 -0.036 0.000 0.840 621 Q CB 0.110 28.833 28.738 -0.026 0.000 0.898 621 Q HN 0.283 nan 8.270 nan 0.000 0.430 622 V N 0.357 120.158 119.914 -0.188 0.000 2.719 622 V HA -0.159 3.962 4.120 0.002 0.000 0.252 622 V C 1.965 177.909 176.094 -0.250 0.000 1.065 622 V CA 1.034 63.168 62.300 -0.277 0.000 1.086 622 V CB -0.145 31.371 31.823 -0.511 0.000 0.700 622 V HN 0.392 nan 8.190 nan 0.000 0.467 623 L N -0.629 120.455 121.223 -0.233 0.000 2.141 623 L HA -0.087 4.254 4.340 0.002 0.000 0.209 623 L C 2.636 179.539 176.870 0.055 0.000 1.094 623 L CA 1.251 56.082 54.840 -0.015 0.000 0.763 623 L CB -0.500 41.587 42.059 0.046 0.000 0.908 623 L HN 0.308 nan 8.230 nan 0.000 0.437 624 E N 0.286 120.477 120.200 -0.015 0.000 2.152 624 E HA -0.118 4.233 4.350 0.002 0.000 0.192 624 E C 2.239 178.797 176.600 -0.069 0.000 0.983 624 E CA 0.962 57.333 56.400 -0.048 0.000 0.818 624 E CB 0.036 29.721 29.700 -0.024 0.000 0.758 624 E HN 0.530 nan 8.360 nan 0.000 0.467 625 I N 0.447 120.987 120.570 -0.050 0.000 2.202 625 I HA -0.250 3.921 4.170 0.002 0.000 0.242 625 I C 2.390 178.492 176.117 -0.026 0.000 1.091 625 I CA 0.898 62.180 61.300 -0.030 0.000 1.368 625 I CB -0.279 37.710 38.000 -0.017 0.000 1.058 625 I HN 0.014 nan 8.210 nan 0.000 0.410 626 I N 0.345 120.912 120.570 -0.005 0.000 2.202 626 I HA -0.276 3.895 4.170 0.002 0.000 0.242 626 I C 2.839 178.926 176.117 -0.050 0.000 1.091 626 I CA 1.297 62.637 61.300 0.066 0.000 1.368 626 I CB -0.370 37.748 38.000 0.195 0.000 1.058 626 I HN 0.150 nan 8.210 nan 0.000 0.410 627 R N 1.417 121.706 120.500 -0.352 0.000 2.103 627 R HA -0.243 4.099 4.340 0.002 0.000 0.234 627 R C 2.337 178.385 176.300 -0.419 0.000 1.132 627 R CA 1.995 57.507 56.100 -0.979 0.000 0.925 627 R CB -0.209 29.283 30.300 -1.346 0.000 0.842 627 R HN 0.186 nan 8.270 nan 0.000 0.430 628 K N -0.247 120.001 120.400 -0.253 0.000 2.107 628 K HA -0.238 4.083 4.320 0.002 0.000 0.211 628 K C 2.083 178.640 176.600 -0.071 0.000 1.049 628 K CA 1.971 58.183 56.287 -0.125 0.000 0.927 628 K CB -0.276 32.179 32.500 -0.074 0.000 0.714 628 K HN 0.340 nan 8.250 nan 0.000 0.452 629 A N 1.176 123.966 122.820 -0.050 0.000 1.858 629 A HA -0.157 4.164 4.320 0.002 0.000 0.216 629 A C 2.148 179.742 177.584 0.018 0.000 1.190 629 A CA 1.400 53.433 52.037 -0.006 0.000 0.617 629 A CB -0.583 18.426 19.000 0.015 0.000 0.827 629 A HN 0.205 nan 8.150 nan 0.000 0.443 630 I N 0.155 120.745 120.570 0.032 0.000 2.163 630 I HA -0.253 3.918 4.170 0.002 0.000 0.243 630 I C 2.184 178.349 176.117 0.079 0.000 1.085 630 I CA 1.057 62.416 61.300 0.099 0.000 1.347 630 I CB -0.274 37.818 38.000 0.153 0.000 1.044 630 I HN 0.278 nan 8.210 nan 0.000 0.408 631 I N 1.005 121.578 120.570 0.004 0.000 2.286 631 I HA -0.241 3.931 4.170 0.002 0.000 0.248 631 I C 2.842 178.983 176.117 0.040 0.000 1.115 631 I CA 1.502 62.809 61.300 0.013 0.000 1.392 631 I CB -1.565 36.410 38.000 -0.042 0.000 1.065 631 I HN 0.179 nan 8.210 nan 0.000 0.418 632 A N 1.037 123.872 122.820 0.025 0.000 2.076 632 A HA -0.218 4.104 4.320 0.002 0.000 0.220 632 A C 2.288 179.907 177.584 0.059 0.000 1.160 632 A CA 2.241 54.298 52.037 0.034 0.000 0.653 632 A CB -1.100 17.909 19.000 0.015 0.000 0.801 632 A HN 0.590 nan 8.150 nan 0.000 0.455 633 T N -2.507 112.094 114.554 0.078 0.000 3.118 633 T HA 0.002 4.353 4.350 0.002 0.000 0.260 633 T C 0.493 175.272 174.700 0.132 0.000 1.139 633 T CA 0.523 62.684 62.100 0.102 0.000 1.085 633 T CB -0.467 68.496 68.868 0.159 0.000 0.934 633 T HN 0.317 nan 8.240 nan 0.000 0.518 634 D N 1.098 121.576 120.400 0.131 0.000 2.363 634 D HA 0.118 4.759 4.640 0.002 0.000 0.263 634 D C 1.129 177.529 176.300 0.166 0.000 1.258 634 D CA -0.312 53.776 54.000 0.145 0.000 0.907 634 D CB 0.227 41.102 40.800 0.126 0.000 1.107 634 D HN 0.218 nan 8.370 nan 0.000 0.495 635 L N 3.520 124.856 121.223 0.188 0.000 2.187 635 L HA -0.220 4.121 4.340 0.002 0.000 0.213 635 L C 2.381 179.478 176.870 0.380 0.000 1.100 635 L CA 1.126 56.112 54.840 0.243 0.000 0.765 635 L CB -0.380 41.828 42.059 0.247 0.000 0.904 635 L HN 0.529 nan 8.230 nan 0.000 0.437 636 A N 0.417 123.412 122.820 0.292 0.000 1.903 636 A HA -0.241 4.080 4.320 0.002 0.000 0.219 636 A C 2.166 179.914 177.584 0.273 0.000 1.191 636 A CA 1.848 54.045 52.037 0.266 0.000 0.638 636 A CB -0.781 18.314 19.000 0.159 0.000 0.823 636 A HN 0.428 nan 8.150 nan 0.000 0.451 637 L N -1.864 119.478 121.223 0.198 0.000 2.376 637 L HA -0.104 4.237 4.340 0.002 0.000 0.219 637 L C 2.412 179.348 176.870 0.111 0.000 1.133 637 L CA 0.944 55.864 54.840 0.133 0.000 0.816 637 L CB -0.515 41.597 42.059 0.087 0.000 0.933 637 L HN 0.645 nan 8.230 nan 0.000 0.449 638 Y N 0.557 120.873 120.300 0.026 0.000 2.165 638 Y HA -0.278 4.273 4.550 0.002 0.000 0.286 638 Y C 2.048 177.813 175.900 -0.225 0.000 1.155 638 Y CA 1.496 59.488 58.100 -0.179 0.000 1.164 638 Y CB -0.420 37.807 38.460 -0.388 0.000 0.978 638 Y HN 0.013 nan 8.280 nan 0.000 0.513 639 F N 0.211 119.950 119.950 -0.352 0.000 2.206 639 F HA 0.063 4.591 4.527 0.002 0.000 0.298 639 F C 2.671 178.277 175.800 -0.322 0.000 1.090 639 F CA 1.224 58.958 58.000 -0.442 0.000 1.323 639 F CB -1.118 37.812 39.000 -0.118 0.000 1.028 639 F HN 0.124 nan 8.300 nan 0.000 0.492 640 G N -0.040 108.750 108.800 -0.016 0.000 2.459 640 G HA2 -0.318 3.643 3.960 0.002 0.000 0.217 640 G HA3 -0.318 3.643 3.960 0.002 0.000 0.217 640 G C 1.677 176.496 174.900 -0.135 0.000 1.183 640 G CA 1.033 46.102 45.100 -0.051 0.000 0.776 640 G HN 0.339 nan 8.290 nan 0.000 0.552 641 N N 0.279 118.868 118.700 -0.185 0.000 2.043 641 N HA -0.152 4.589 4.740 0.002 0.000 0.193 641 N C 2.321 177.683 175.510 -0.248 0.000 1.037 641 N CA 1.123 54.059 53.050 -0.191 0.000 0.851 641 N CB -0.216 38.177 38.487 -0.156 0.000 1.027 641 N HN 0.131 nan 8.380 nan 0.000 0.422 642 R N 1.704 121.942 120.500 -0.438 0.000 2.081 642 R HA -0.069 4.272 4.340 0.002 0.000 0.235 642 R C 1.920 178.085 176.300 -0.226 0.000 1.131 642 R CA 1.215 57.088 56.100 -0.379 0.000 0.960 642 R CB -0.206 29.714 30.300 -0.633 0.000 0.856 642 R HN 0.264 nan 8.270 nan 0.000 0.436 643 K N 0.024 120.300 120.400 -0.205 0.000 2.063 643 K HA -0.162 4.159 4.320 0.002 0.000 0.208 643 K C 2.261 178.811 176.600 -0.084 0.000 1.048 643 K CA 1.451 57.674 56.287 -0.106 0.000 0.928 643 K CB -0.005 32.453 32.500 -0.070 0.000 0.713 643 K HN 0.270 nan 8.250 nan 0.000 0.442 644 Q N 0.604 120.344 119.800 -0.100 0.000 1.990 644 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 644 Q C 2.345 178.289 176.000 -0.093 0.000 0.980 644 Q CA 1.216 56.964 55.803 -0.092 0.000 0.832 644 Q CB -0.298 28.376 28.738 -0.107 0.000 0.897 644 Q HN 0.332 nan 8.270 nan 0.000 0.427 645 L N 0.837 121.997 121.223 -0.105 0.000 2.127 645 L HA -0.228 4.113 4.340 0.002 0.000 0.211 645 L C 2.470 179.328 176.870 -0.020 0.000 1.089 645 L CA 1.118 55.910 54.840 -0.080 0.000 0.757 645 L CB -0.363 41.645 42.059 -0.086 0.000 0.899 645 L HN 0.216 nan 8.230 nan 0.000 0.434 646 E N 0.493 120.675 120.200 -0.030 0.000 2.051 646 E HA -0.273 4.078 4.350 0.002 0.000 0.192 646 E C 1.995 178.631 176.600 0.061 0.000 0.991 646 E CA 1.475 57.884 56.400 0.016 0.000 0.799 646 E CB 0.016 29.707 29.700 -0.014 0.000 0.748 646 E HN 0.316 nan 8.360 nan 0.000 0.449 647 E N -0.145 120.065 120.200 0.018 0.000 2.077 647 E HA -0.133 4.219 4.350 0.002 0.000 0.193 647 E C 1.978 178.595 176.600 0.028 0.000 0.989 647 E CA 1.637 58.048 56.400 0.018 0.000 0.800 647 E CB -0.203 29.493 29.700 -0.006 0.000 0.746 647 E HN 0.372 nan 8.360 nan 0.000 0.452 648 M N -0.923 118.686 119.600 0.016 0.000 2.279 648 M HA -0.141 4.340 4.480 0.002 0.000 0.264 648 M C 1.727 178.083 176.300 0.093 0.000 1.062 648 M CA 1.325 56.643 55.300 0.030 0.000 1.099 648 M CB -0.258 32.303 32.600 -0.064 0.000 1.394 648 M HN 0.203 nan 8.290 nan 0.000 0.426 649 Y N 0.672 120.968 120.300 -0.008 0.000 2.262 649 Y HA -0.140 4.411 4.550 0.002 0.000 0.295 649 Y C 2.561 178.464 175.900 0.004 0.000 1.121 649 Y CA 1.575 59.678 58.100 0.004 0.000 1.144 649 Y CB -0.190 38.269 38.460 -0.002 0.000 1.043 649 Y HN 0.196 nan 8.280 nan 0.000 0.528 650 Q N -0.167 119.681 119.800 0.080 0.000 2.226 650 Q HA -0.154 4.187 4.340 0.002 0.000 0.204 650 Q C 1.385 177.342 176.000 -0.071 0.000 0.975 650 Q CA 2.080 57.885 55.803 0.004 0.000 0.866 650 Q CB -0.185 28.592 28.738 0.065 0.000 0.915 650 Q HN 0.530 nan 8.270 nan 0.000 0.440 651 T N -4.477 110.044 114.554 -0.055 0.000 3.145 651 T HA 0.355 4.707 4.350 0.002 0.000 0.255 651 T C 1.142 175.798 174.700 -0.072 0.000 1.039 651 T CA 0.210 62.281 62.100 -0.049 0.000 0.928 651 T CB 0.505 69.363 68.868 -0.017 0.000 1.029 651 T HN 0.468 nan 8.240 nan 0.000 0.554 652 G N 1.909 110.628 108.800 -0.136 0.000 2.180 652 G HA2 -0.347 3.614 3.960 0.002 0.000 0.263 652 G HA3 -0.347 3.614 3.960 0.002 0.000 0.263 652 G C 0.939 175.804 174.900 -0.058 0.000 0.989 652 G CA 0.699 45.713 45.100 -0.143 0.000 0.692 652 G HN 1.085 nan 8.290 nan 0.000 0.526 653 S N -1.323 114.373 115.700 -0.006 0.000 2.593 653 S HA 0.468 4.940 4.470 0.002 0.000 0.217 653 S C 0.931 175.618 174.600 0.145 0.000 0.966 653 S CA 0.337 58.568 58.200 0.052 0.000 0.914 653 S CB 0.588 63.829 63.200 0.069 0.000 0.776 653 S HN 0.845 nan 8.310 nan 0.000 0.523 654 L N 3.215 124.527 121.223 0.148 0.000 2.416 654 L HA 0.380 4.721 4.340 0.002 0.000 0.272 654 L C -0.066 176.871 176.870 0.113 0.000 1.161 654 L CA 0.367 55.374 54.840 0.279 0.000 0.845 654 L CB 0.584 42.785 42.059 0.236 0.000 1.119 654 L HN 0.361 nan 8.230 nan 0.000 0.464 655 N N 4.702 123.420 118.700 0.030 0.000 2.478 655 N HA 0.102 4.843 4.740 0.002 0.000 0.291 655 N C 0.025 175.481 175.510 -0.090 0.000 1.090 655 N CA -0.677 52.311 53.050 -0.104 0.000 0.911 655 N CB 1.232 39.596 38.487 -0.205 0.000 1.546 655 N HN 0.568 nan 8.380 nan 0.000 0.500 656 L N 2.423 123.614 121.223 -0.054 0.000 2.362 656 L HA 0.017 4.359 4.340 0.002 0.000 0.219 656 L C 1.222 178.036 176.870 -0.092 0.000 1.134 656 L CA 0.942 55.741 54.840 -0.069 0.000 0.807 656 L CB -0.878 41.113 42.059 -0.115 0.000 0.927 656 L HN 0.599 nan 8.230 nan 0.000 0.447 657 N N 0.076 118.716 118.700 -0.099 0.000 2.314 657 N HA -0.049 4.692 4.740 0.002 0.000 0.200 657 N C 0.473 175.925 175.510 -0.096 0.000 1.135 657 N CA 0.069 53.065 53.050 -0.091 0.000 0.835 657 N CB 0.016 38.454 38.487 -0.082 0.000 0.989 657 N HN 0.426 nan 8.380 nan 0.000 0.478 658 N N 1.257 119.881 118.700 -0.127 0.000 2.527 658 N HA 0.017 4.758 4.740 0.002 0.000 0.236 658 N C 1.015 176.507 175.510 -0.030 0.000 0.999 658 N CA -0.284 52.679 53.050 -0.144 0.000 0.935 658 N CB 0.808 39.046 38.487 -0.414 0.000 1.132 658 N HN -0.189 nan 8.380 nan 0.000 0.511 659 Q N 1.604 121.396 119.800 -0.012 0.000 2.173 659 Q HA -0.214 4.127 4.340 0.002 0.000 0.208 659 Q C 1.738 177.768 176.000 0.051 0.000 0.989 659 Q CA 1.836 57.648 55.803 0.014 0.000 0.872 659 Q CB -0.253 28.487 28.738 0.004 0.000 0.909 659 Q HN 0.666 nan 8.270 nan 0.000 0.420 660 S N -1.318 114.432 115.700 0.083 0.000 2.348 660 S HA -0.211 4.260 4.470 0.002 0.000 0.221 660 S C 1.555 176.245 174.600 0.150 0.000 1.033 660 S CA 1.442 59.711 58.200 0.115 0.000 1.010 660 S CB -0.345 62.942 63.200 0.145 0.000 0.891 660 S HN 0.634 nan 8.310 nan 0.000 0.442 661 H N 0.947 120.011 119.070 -0.009 0.000 2.319 661 H HA 0.020 4.577 4.556 0.002 0.000 0.299 661 H C 2.334 177.660 175.328 -0.004 0.000 1.092 661 H CA 1.891 57.935 56.048 -0.006 0.000 1.302 661 H CB -0.526 29.231 29.762 -0.008 0.000 1.373 661 H HN 0.322 nan 8.280 nan 0.000 0.497 662 R N 0.559 121.135 120.500 0.127 0.000 2.115 662 R HA -0.179 4.162 4.340 0.002 0.000 0.239 662 R C 1.651 177.991 176.300 0.066 0.000 1.133 662 R CA 2.163 58.300 56.100 0.060 0.000 0.935 662 R CB -0.163 30.150 30.300 0.021 0.000 0.853 662 R HN 0.375 nan 8.270 nan 0.000 0.433 663 D N -0.379 120.052 120.400 0.051 0.000 2.158 663 D HA -0.189 4.453 4.640 0.002 0.000 0.197 663 D C 1.985 178.302 176.300 0.027 0.000 0.995 663 D CA 1.242 55.263 54.000 0.036 0.000 0.846 663 D CB -0.155 40.656 40.800 0.018 0.000 0.941 663 D HN 0.363 nan 8.370 nan 0.000 0.456 664 R N 0.312 120.822 120.500 0.017 0.000 2.093 664 R HA -0.010 4.331 4.340 0.002 0.000 0.224 664 R C 2.474 178.779 176.300 0.008 0.000 1.101 664 R CA 0.394 56.488 56.100 -0.009 0.000 0.979 664 R CB -0.226 30.041 30.300 -0.054 0.000 0.877 664 R HN 0.088 nan 8.270 nan 0.000 0.441 665 V N 1.672 121.611 119.914 0.041 0.000 2.270 665 V HA -0.235 3.887 4.120 0.002 0.000 0.245 665 V C 2.330 178.484 176.094 0.099 0.000 1.043 665 V CA 1.667 64.010 62.300 0.071 0.000 1.014 665 V CB -0.412 31.471 31.823 0.101 0.000 0.645 665 V HN 0.230 nan 8.190 nan 0.000 0.447 666 I N 0.913 121.565 120.570 0.136 0.000 2.145 666 I HA -0.303 3.868 4.170 0.002 0.000 0.244 666 I C 2.628 178.766 176.117 0.035 0.000 1.075 666 I CA 1.988 63.352 61.300 0.107 0.000 1.332 666 I CB -1.044 37.023 38.000 0.112 0.000 1.033 666 I HN 0.438 nan 8.210 nan 0.000 0.410 667 G N 0.749 109.564 108.800 0.025 0.000 2.513 667 G HA2 -0.299 3.662 3.960 0.002 0.000 0.219 667 G HA3 -0.299 3.662 3.960 0.002 0.000 0.219 667 G C 1.587 176.486 174.900 -0.002 0.000 1.160 667 G CA 0.976 46.080 45.100 0.006 0.000 0.767 667 G HN 0.257 nan 8.290 nan 0.000 0.571 668 L N 0.388 121.607 121.223 -0.006 0.000 2.072 668 L HA 0.200 4.541 4.340 0.002 0.000 0.205 668 L C 2.934 179.772 176.870 -0.054 0.000 1.079 668 L CA 1.447 56.272 54.840 -0.025 0.000 0.752 668 L CB -0.597 41.440 42.059 -0.035 0.000 0.906 668 L HN 0.277 nan 8.230 nan 0.000 0.436 669 M N -1.657 117.924 119.600 -0.031 0.000 2.108 669 M HA -0.317 4.164 4.480 0.002 0.000 0.257 669 M C 2.049 178.307 176.300 -0.070 0.000 1.071 669 M CA 1.795 57.067 55.300 -0.047 0.000 1.093 669 M CB -0.492 32.076 32.600 -0.054 0.000 1.345 669 M HN 0.234 nan 8.290 nan 0.000 0.403 670 M N -0.667 118.895 119.600 -0.063 0.000 2.213 670 M HA -0.101 4.380 4.480 0.002 0.000 0.263 670 M C 2.073 178.315 176.300 -0.098 0.000 1.062 670 M CA 1.662 56.911 55.300 -0.084 0.000 1.105 670 M CB -1.570 30.999 32.600 -0.052 0.000 1.385 670 M HN 0.254 nan 8.290 nan 0.000 0.417 671 T N 0.492 114.990 114.554 -0.093 0.000 3.023 671 T HA 0.115 4.466 4.350 0.002 0.000 0.266 671 T C 1.899 176.463 174.700 -0.227 0.000 1.093 671 T CA 1.082 63.090 62.100 -0.153 0.000 1.129 671 T CB -0.066 68.696 68.868 -0.176 0.000 0.899 671 T HN 0.428 nan 8.240 nan 0.000 0.491 672 A N 0.916 123.614 122.820 -0.203 0.000 1.843 672 A HA -0.033 4.288 4.320 0.002 0.000 0.213 672 A C 2.607 180.213 177.584 0.036 0.000 1.202 672 A CA 1.069 52.999 52.037 -0.179 0.000 0.607 672 A CB -1.234 17.728 19.000 -0.064 0.000 0.847 672 A HN 0.608 nan 8.150 nan 0.000 0.445 673 C N -0.206 119.085 119.300 -0.015 0.000 2.403 673 C HA -0.129 4.332 4.460 0.002 0.000 0.277 673 C C 2.414 177.361 174.990 -0.071 0.000 1.248 673 C CA 1.281 60.276 59.018 -0.039 0.000 1.762 673 C CB -1.278 26.398 27.740 -0.107 0.000 2.014 673 C HN 0.661 nan 8.230 nan 0.000 0.486 674 D N 0.516 120.862 120.400 -0.091 0.000 2.178 674 D HA -0.047 4.594 4.640 0.002 0.000 0.202 674 D C 1.901 178.284 176.300 0.138 0.000 0.974 674 D CA 0.990 54.976 54.000 -0.023 0.000 0.841 674 D CB -0.161 40.640 40.800 0.002 0.000 0.953 674 D HN 0.471 nan 8.370 nan 0.000 0.478 675 L N 0.296 121.582 121.223 0.105 0.000 2.446 675 L HA 0.038 4.379 4.340 0.002 0.000 0.219 675 L C 2.623 179.619 176.870 0.211 0.000 1.116 675 L CA 0.288 55.231 54.840 0.171 0.000 0.844 675 L CB -0.457 41.679 42.059 0.127 0.000 0.970 675 L HN 0.199 nan 8.230 nan 0.000 0.457 676 C N -0.708 118.711 119.300 0.198 0.000 2.389 676 C HA -0.204 4.257 4.460 0.002 0.000 0.294 676 C C 3.047 178.112 174.990 0.125 0.000 1.318 676 C CA 0.692 59.808 59.018 0.164 0.000 1.822 676 C CB -1.712 26.103 27.740 0.124 0.000 1.938 676 C HN 0.675 nan 8.230 nan 0.000 0.531 677 S N 1.911 117.697 115.700 0.143 0.000 2.442 677 S HA -0.121 4.350 4.470 0.002 0.000 0.236 677 S C 1.544 176.249 174.600 0.174 0.000 1.007 677 S CA 1.374 59.656 58.200 0.137 0.000 0.965 677 S CB -1.075 62.209 63.200 0.140 0.000 0.773 677 S HN 1.403 nan 8.310 nan 0.000 0.504 678 V N 0.592 120.615 119.914 0.182 0.000 3.444 678 V HA 0.132 4.253 4.120 0.002 0.000 0.271 678 V C 1.791 177.968 176.094 0.137 0.000 1.188 678 V CA 1.316 63.745 62.300 0.214 0.000 1.168 678 V CB -1.591 30.233 31.823 0.001 0.000 0.810 678 V HN 0.771 nan 8.190 nan 0.000 0.500 679 T N -3.591 110.996 114.554 0.056 0.000 3.145 679 T HA 0.343 4.694 4.350 0.002 0.000 0.281 679 T C 0.535 175.280 174.700 0.075 0.000 1.003 679 T CA -0.550 61.529 62.100 -0.035 0.000 0.901 679 T CB 0.241 68.974 68.868 -0.225 0.000 1.112 679 T HN 0.416 nan 8.240 nan 0.000 0.535 680 K N 1.019 121.494 120.400 0.126 0.000 2.267 680 K HA 0.560 4.881 4.320 0.002 0.000 0.236 680 K C 0.230 176.921 176.600 0.151 0.000 1.030 680 K CA -1.042 55.331 56.287 0.143 0.000 0.930 680 K CB 0.952 33.514 32.500 0.104 0.000 1.182 680 K HN 0.200 nan 8.250 nan 0.000 0.474 681 L N 1.600 122.905 121.223 0.137 0.000 2.485 681 L HA -0.039 4.303 4.340 0.002 0.000 0.275 681 L C 2.005 178.962 176.870 0.146 0.000 1.207 681 L CA -0.130 54.791 54.840 0.135 0.000 0.855 681 L CB 0.297 42.417 42.059 0.101 0.000 1.114 681 L HN 0.694 nan 8.230 nan 0.000 0.485 682 W N 4.852 126.144 121.300 -0.014 0.000 2.305 682 W HA -0.163 4.497 4.660 0.000 0.000 0.308 682 W C -0.926 175.556 176.519 -0.061 0.000 1.226 682 W CA 1.456 58.768 57.345 -0.056 0.000 1.253 682 W CB -1.049 28.345 29.460 -0.109 0.000 1.146 682 W HN 0.506 nan 8.180 nan 0.000 0.507 683 P HA -0.173 nan 4.420 nan 0.000 0.220 683 P C 1.780 178.895 177.300 -0.308 0.000 1.148 683 P CA 1.770 64.644 63.100 -0.378 0.000 0.803 683 P CB -0.189 31.419 31.700 -0.154 0.000 0.782 684 V N -0.829 118.975 119.914 -0.184 0.000 2.302 684 V HA -0.188 3.933 4.120 0.002 0.000 0.243 684 V C 2.309 178.323 176.094 -0.134 0.000 1.036 684 V CA 2.361 64.586 62.300 -0.126 0.000 1.020 684 V CB -1.809 29.981 31.823 -0.056 0.000 0.657 684 V HN 0.129 nan 8.190 nan 0.000 0.453 685 T N 0.030 114.523 114.554 -0.102 0.000 2.597 685 T HA -0.346 4.005 4.350 0.002 0.000 0.267 685 T C 1.963 176.575 174.700 -0.147 0.000 1.053 685 T CA 2.298 64.384 62.100 -0.023 0.000 1.165 685 T CB -0.325 68.637 68.868 0.156 0.000 0.863 685 T HN 0.392 nan 8.240 nan 0.000 0.427 686 K N 0.453 120.518 120.400 -0.558 0.000 2.063 686 K HA -0.045 4.276 4.320 0.002 0.000 0.208 686 K C 2.407 178.843 176.600 -0.274 0.000 1.048 686 K CA 1.169 57.088 56.287 -0.614 0.000 0.928 686 K CB -0.393 31.359 32.500 -1.248 0.000 0.713 686 K HN 0.293 nan 8.250 nan 0.000 0.442 687 L N 0.565 121.633 121.223 -0.260 0.000 2.079 687 L HA -0.199 4.142 4.340 0.002 0.000 0.210 687 L C 2.176 178.992 176.870 -0.090 0.000 1.081 687 L CA 1.630 56.380 54.840 -0.150 0.000 0.752 687 L CB -0.294 41.683 42.059 -0.136 0.000 0.896 687 L HN 0.310 nan 8.230 nan 0.000 0.433 688 T N -0.786 113.725 114.554 -0.071 0.000 2.857 688 T HA -0.083 4.269 4.350 0.002 0.000 0.266 688 T C 1.946 176.593 174.700 -0.087 0.000 1.048 688 T CA 0.917 62.995 62.100 -0.037 0.000 1.139 688 T CB -0.262 68.618 68.868 0.019 0.000 0.874 688 T HN 0.453 nan 8.240 nan 0.000 0.455 689 A N 2.644 125.442 122.820 -0.037 0.000 1.917 689 A HA -0.238 4.083 4.320 0.002 0.000 0.219 689 A C 2.246 179.828 177.584 -0.004 0.000 1.182 689 A CA 1.726 53.773 52.037 0.016 0.000 0.633 689 A CB -0.843 18.318 19.000 0.269 0.000 0.819 689 A HN 0.539 nan 8.150 nan 0.000 0.448 690 N N -0.237 118.450 118.700 -0.022 0.000 2.149 690 N HA -0.175 4.566 4.740 0.002 0.000 0.188 690 N C 1.050 176.476 175.510 -0.140 0.000 1.019 690 N CA 1.747 54.768 53.050 -0.049 0.000 0.857 690 N CB -0.304 38.169 38.487 -0.024 0.000 0.997 690 N HN 0.507 nan 8.380 nan 0.000 0.426 691 D N 0.954 121.260 120.400 -0.156 0.000 2.144 691 D HA -0.021 4.620 4.640 0.002 0.000 0.200 691 D C 2.021 178.083 176.300 -0.397 0.000 0.978 691 D CA 0.521 54.410 54.000 -0.184 0.000 0.833 691 D CB -0.120 40.639 40.800 -0.068 0.000 0.961 691 D HN 0.265 nan 8.370 nan 0.000 0.470 692 I N -0.272 119.915 120.570 -0.638 0.000 2.113 692 I HA -0.308 3.863 4.170 0.002 0.000 0.238 692 I C 1.896 177.265 176.117 -1.247 0.000 1.070 692 I CA 1.221 61.800 61.300 -1.201 0.000 1.332 692 I CB -0.366 36.848 38.000 -1.310 0.000 1.044 692 I HN 0.047 nan 8.210 nan 0.000 0.402 693 Y N 0.748 120.497 120.300 -0.917 0.000 2.242 693 Y HA -0.205 4.346 4.550 0.002 0.000 0.291 693 Y C 2.669 177.904 175.900 -1.109 0.000 1.137 693 Y CA 1.120 58.504 58.100 -1.193 0.000 1.181 693 Y CB -0.649 36.876 38.460 -1.558 0.000 0.989 693 Y HN 0.140 nan 8.280 nan 0.000 0.527 694 A N 0.184 122.684 122.820 -0.533 0.000 1.971 694 A HA -0.318 4.003 4.320 0.002 0.000 0.222 694 A C 2.078 179.557 177.584 -0.174 0.000 1.182 694 A CA 2.363 54.284 52.037 -0.193 0.000 0.649 694 A CB -0.614 18.312 19.000 -0.123 0.000 0.818 694 A HN 0.564 nan 8.150 nan 0.000 0.458 695 E N -1.650 118.333 120.200 -0.361 0.000 2.060 695 E HA -0.051 4.300 4.350 0.002 0.000 0.189 695 E C 1.768 178.266 176.600 -0.170 0.000 0.974 695 E CA 0.676 56.885 56.400 -0.317 0.000 0.808 695 E CB -0.186 29.236 29.700 -0.464 0.000 0.768 695 E HN 0.593 nan 8.360 nan 0.000 0.453 696 F N 0.128 119.903 119.950 -0.292 0.000 2.091 696 F HA -0.247 4.282 4.527 0.002 0.000 0.299 696 F C 2.076 177.919 175.800 0.072 0.000 1.103 696 F CA 0.839 58.738 58.000 -0.168 0.000 1.228 696 F CB -0.963 37.858 39.000 -0.298 0.000 0.984 696 F HN 0.244 nan 8.300 nan 0.000 0.477 697 W N -0.015 121.422 121.300 0.228 0.000 2.402 697 W HA 0.050 4.711 4.660 0.002 0.000 0.286 697 W C 2.546 179.130 176.519 0.109 0.000 1.221 697 W CA 1.039 58.480 57.345 0.161 0.000 1.257 697 W CB -1.681 27.861 29.460 0.137 0.000 1.120 697 W HN 0.001 nan 8.180 nan 0.000 0.551 698 A N 0.024 123.006 122.820 0.270 0.000 2.015 698 A HA -0.202 4.120 4.320 0.002 0.000 0.219 698 A C 1.978 179.660 177.584 0.163 0.000 1.163 698 A CA 1.859 53.986 52.037 0.150 0.000 0.646 698 A CB -0.616 18.395 19.000 0.019 0.000 0.806 698 A HN 0.386 nan 8.150 nan 0.000 0.448 699 E N -0.492 119.815 120.200 0.178 0.000 2.033 699 E HA -0.020 4.331 4.350 0.002 0.000 0.189 699 E C 2.090 178.876 176.600 0.311 0.000 0.979 699 E CA 0.808 57.368 56.400 0.268 0.000 0.802 699 E CB -0.501 29.341 29.700 0.238 0.000 0.763 699 E HN 0.415 nan 8.360 nan 0.000 0.449 700 G N 0.903 109.882 108.800 0.298 0.000 2.475 700 G HA2 -0.298 3.663 3.960 0.002 0.000 0.220 700 G HA3 -0.298 3.663 3.960 0.002 0.000 0.220 700 G C 1.102 176.144 174.900 0.236 0.000 1.125 700 G CA 1.192 46.455 45.100 0.273 0.000 0.755 700 G HN 0.283 nan 8.290 nan 0.000 0.565 701 D N 0.485 121.019 120.400 0.223 0.000 2.178 701 D HA -0.052 4.589 4.640 0.002 0.000 0.201 701 D C 2.413 178.826 176.300 0.190 0.000 0.980 701 D CA 0.735 54.840 54.000 0.176 0.000 0.842 701 D CB -0.041 40.855 40.800 0.159 0.000 0.948 701 D HN 0.295 nan 8.370 nan 0.000 0.472 702 E N -0.077 120.279 120.200 0.259 0.000 2.158 702 E HA 0.004 4.356 4.350 0.002 0.000 0.191 702 E C 2.224 179.010 176.600 0.311 0.000 0.982 702 E CA 0.282 56.858 56.400 0.293 0.000 0.823 702 E CB -0.116 29.808 29.700 0.374 0.000 0.766 702 E HN 0.400 nan 8.360 nan 0.000 0.468 703 M N 0.631 120.457 119.600 0.376 0.000 2.099 703 M HA -0.129 4.353 4.480 0.002 0.000 0.262 703 M C 2.220 178.612 176.300 0.153 0.000 1.067 703 M CA 1.346 56.845 55.300 0.331 0.000 1.124 703 M CB -0.266 32.575 32.600 0.401 0.000 1.353 703 M HN -0.056 nan 8.290 nan 0.000 0.410 704 K N 0.644 121.131 120.400 0.143 0.000 2.034 704 K HA -0.210 4.111 4.320 0.002 0.000 0.214 704 K C 1.971 178.602 176.600 0.053 0.000 1.051 704 K CA 1.697 58.035 56.287 0.086 0.000 0.931 704 K CB -0.243 32.307 32.500 0.083 0.000 0.715 704 K HN 0.266 nan 8.250 nan 0.000 0.446 705 K N 0.614 121.054 120.400 0.065 0.000 2.113 705 K HA -0.115 4.207 4.320 0.002 0.000 0.208 705 K C 1.486 178.081 176.600 -0.009 0.000 1.047 705 K CA 1.087 57.397 56.287 0.037 0.000 0.928 705 K CB -0.059 32.478 32.500 0.062 0.000 0.716 705 K HN 0.123 nan 8.250 nan 0.000 0.446 706 L N 0.212 121.408 121.223 -0.046 0.000 2.688 706 L HA 0.177 4.518 4.340 0.002 0.000 0.234 706 L C 0.678 177.467 176.870 -0.135 0.000 1.192 706 L CA -0.130 54.621 54.840 -0.148 0.000 0.984 706 L CB 0.078 41.932 42.059 -0.341 0.000 1.232 706 L HN 0.339 nan 8.230 nan 0.000 0.465 707 G N 1.175 109.942 108.800 -0.056 0.000 2.225 707 G HA2 -0.296 3.665 3.960 0.002 0.000 0.267 707 G HA3 -0.296 3.665 3.960 0.002 0.000 0.267 707 G C 0.090 174.979 174.900 -0.018 0.000 1.024 707 G CA 0.153 45.233 45.100 -0.033 0.000 0.784 707 G HN 0.408 nan 8.290 nan 0.000 0.507 708 I N 0.093 120.666 120.570 0.005 0.000 2.382 708 I HA 0.257 4.428 4.170 0.002 0.000 0.286 708 I C 0.526 176.702 176.117 0.099 0.000 1.002 708 I CA -1.044 60.292 61.300 0.060 0.000 1.135 708 I CB 1.748 39.813 38.000 0.109 0.000 1.288 708 I HN 0.171 nan 8.210 nan 0.000 0.448 709 Q N 9.582 129.429 119.800 0.078 0.000 2.242 709 Q HA 0.129 4.470 4.340 0.002 0.000 0.284 709 Q C -2.199 173.862 176.000 0.102 0.000 1.130 709 Q CA -0.708 55.142 55.803 0.077 0.000 0.940 709 Q CB 0.412 29.183 28.738 0.054 0.000 1.146 709 Q HN 0.286 nan 8.270 nan 0.000 0.388 710 P HA 0.065 nan 4.420 nan 0.000 0.274 710 P C -0.211 177.146 177.300 0.095 0.000 1.231 710 P CA -0.315 62.865 63.100 0.134 0.000 0.790 710 P CB 0.380 32.181 31.700 0.167 0.000 0.951 711 I N -0.640 119.973 120.570 0.072 0.000 2.919 711 I HA -0.016 4.155 4.170 0.002 0.000 0.303 711 I C -1.332 174.823 176.117 0.063 0.000 1.221 711 I CA -1.340 59.986 61.300 0.044 0.000 1.444 711 I CB -0.891 37.110 38.000 0.001 0.000 1.331 711 I HN 0.171 nan 8.210 nan 0.000 0.572 712 P HA -0.305 nan 4.420 nan 0.000 0.222 712 P C 1.693 179.076 177.300 0.138 0.000 1.154 712 P CA 1.879 65.027 63.100 0.080 0.000 0.874 712 P CB -0.063 31.673 31.700 0.061 0.000 0.787 713 M N -2.237 117.426 119.600 0.106 0.000 2.279 713 M HA -0.105 4.376 4.480 0.002 0.000 0.264 713 M C 1.482 177.933 176.300 0.252 0.000 1.062 713 M CA 1.767 57.151 55.300 0.140 0.000 1.099 713 M CB -0.242 32.305 32.600 -0.088 0.000 1.394 713 M HN -0.075 nan 8.290 nan 0.000 0.426 714 M N -1.206 118.518 119.600 0.205 0.000 2.346 714 M HA 0.123 4.605 4.480 0.002 0.000 0.280 714 M C -0.296 176.291 176.300 0.479 0.000 1.075 714 M CA -0.117 55.399 55.300 0.360 0.000 0.989 714 M CB 0.347 33.046 32.600 0.165 0.000 1.447 714 M HN -0.097 nan 8.290 nan 0.000 0.511 715 D N 2.033 122.630 120.400 0.329 0.000 2.380 715 D HA 0.097 4.738 4.640 0.002 0.000 0.230 715 D C 1.152 177.371 176.300 -0.135 0.000 1.154 715 D CA -0.002 54.072 54.000 0.122 0.000 0.859 715 D CB 0.877 41.719 40.800 0.071 0.000 1.045 715 D HN 0.375 nan 8.370 nan 0.000 0.495 716 R N 2.547 122.791 120.500 -0.426 0.000 2.120 716 R HA -0.091 4.251 4.340 0.002 0.000 0.234 716 R C 0.047 175.935 176.300 -0.687 0.000 1.123 716 R CA 0.899 56.316 56.100 -1.138 0.000 0.975 716 R CB -0.013 29.796 30.300 -0.819 0.000 0.866 716 R HN 0.148 nan 8.270 nan 0.000 0.446 717 D N 1.149 121.348 120.400 -0.335 0.000 2.494 717 D HA 0.042 4.683 4.640 0.002 0.000 0.249 717 D C -0.031 176.177 176.300 -0.153 0.000 1.223 717 D CA 0.595 54.468 54.000 -0.212 0.000 0.865 717 D CB 0.379 41.106 40.800 -0.121 0.000 0.974 717 D HN 0.388 nan 8.370 nan 0.000 0.491 718 K N -0.231 120.064 120.400 -0.175 0.000 2.788 718 K HA 0.126 4.447 4.320 0.002 0.000 0.190 718 K C 1.021 177.599 176.600 -0.037 0.000 1.143 718 K CA -0.153 56.094 56.287 -0.068 0.000 1.099 718 K CB 0.865 33.361 32.500 -0.006 0.000 0.767 718 K HN -0.126 nan 8.250 nan 0.000 0.466 719 K N 0.753 121.097 120.400 -0.094 0.000 2.281 719 K HA -0.152 4.169 4.320 0.002 0.000 0.203 719 K C 0.760 177.366 176.600 0.009 0.000 1.046 719 K CA 1.326 57.598 56.287 -0.024 0.000 0.938 719 K CB 0.068 32.528 32.500 -0.067 0.000 0.737 719 K HN 0.142 nan 8.250 nan 0.000 0.458 720 D N 1.228 121.629 120.400 0.002 0.000 2.218 720 D HA -0.131 4.510 4.640 0.002 0.000 0.204 720 D C 1.220 177.539 176.300 0.032 0.000 0.976 720 D CA 1.045 55.058 54.000 0.021 0.000 0.853 720 D CB -0.023 40.784 40.800 0.012 0.000 0.939 720 D HN 0.355 nan 8.370 nan 0.000 0.481 721 E N 0.143 120.360 120.200 0.029 0.000 2.502 721 E HA -0.005 4.347 4.350 0.002 0.000 0.194 721 E C 1.874 178.493 176.600 0.032 0.000 1.062 721 E CA -0.138 56.283 56.400 0.035 0.000 0.867 721 E CB 0.551 30.276 29.700 0.042 0.000 0.888 721 E HN 0.097 nan 8.360 nan 0.000 0.510 722 V N 1.569 121.491 119.914 0.012 0.000 2.244 722 V HA -0.171 3.951 4.120 0.002 0.000 0.244 722 V C -0.808 175.239 176.094 -0.078 0.000 1.042 722 V CA 1.785 64.056 62.300 -0.049 0.000 1.006 722 V CB -1.154 30.541 31.823 -0.214 0.000 0.641 722 V HN 0.171 nan 8.190 nan 0.000 0.446 723 P HA -0.212 nan 4.420 nan 0.000 0.217 723 P C 1.604 178.881 177.300 -0.038 0.000 1.148 723 P CA 1.382 64.509 63.100 0.045 0.000 0.834 723 P CB 0.040 31.892 31.700 0.253 0.000 0.783 724 Q N -0.327 119.472 119.800 -0.001 0.000 2.016 724 Q HA -0.060 4.281 4.340 0.002 0.000 0.200 724 Q C 2.320 178.315 176.000 -0.009 0.000 0.978 724 Q CA 2.289 58.096 55.803 0.007 0.000 0.833 724 Q CB -1.609 27.145 28.738 0.027 0.000 0.895 724 Q HN 0.185 nan 8.270 nan 0.000 0.427 725 G N 0.305 109.104 108.800 -0.002 0.000 2.440 725 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 725 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 725 G C 1.327 176.244 174.900 0.029 0.000 1.154 725 G CA 0.867 45.988 45.100 0.036 0.000 0.767 725 G HN 0.319 nan 8.290 nan 0.000 0.552 726 Q N -0.097 119.615 119.800 -0.147 0.000 2.050 726 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 726 Q C 2.644 178.588 176.000 -0.092 0.000 0.980 726 Q CA 1.187 56.828 55.803 -0.271 0.000 0.840 726 Q CB -0.642 27.386 28.738 -1.183 0.000 0.898 726 Q HN 0.558 nan 8.270 nan 0.000 0.424 727 L N 0.459 121.580 121.223 -0.171 0.000 2.042 727 L HA -0.138 4.203 4.340 0.002 0.000 0.210 727 L C 2.191 179.120 176.870 0.099 0.000 1.076 727 L CA 2.000 56.826 54.840 -0.023 0.000 0.749 727 L CB -0.800 41.259 42.059 0.000 0.000 0.893 727 L HN 0.258 nan 8.230 nan 0.000 0.432 728 G N -0.644 108.214 108.800 0.096 0.000 2.440 728 G HA2 -0.379 3.582 3.960 0.002 0.000 0.218 728 G HA3 -0.379 3.582 3.960 0.002 0.000 0.218 728 G C 1.428 176.438 174.900 0.182 0.000 1.154 728 G CA 1.017 46.190 45.100 0.123 0.000 0.767 728 G HN 0.507 nan 8.290 nan 0.000 0.552 729 F N 0.100 120.110 119.950 0.099 0.000 2.163 729 F HA 0.064 4.592 4.527 0.002 0.000 0.297 729 F C 2.484 178.371 175.800 0.144 0.000 1.094 729 F CA 0.847 58.916 58.000 0.115 0.000 1.290 729 F CB -0.154 38.898 39.000 0.087 0.000 1.017 729 F HN 0.137 nan 8.300 nan 0.000 0.483 730 Y N 1.063 121.374 120.300 0.017 0.000 2.128 730 Y HA -0.265 4.286 4.550 0.002 0.000 0.284 730 Y C 2.529 178.381 175.900 -0.080 0.000 1.154 730 Y CA 1.901 59.980 58.100 -0.035 0.000 1.149 730 Y CB -1.163 37.360 38.460 0.105 0.000 0.976 730 Y HN 0.113 nan 8.280 nan 0.000 0.505 731 N N -0.466 118.316 118.700 0.137 0.000 2.142 731 N HA -0.126 4.615 4.740 0.002 0.000 0.186 731 N C 1.978 177.501 175.510 0.022 0.000 1.023 731 N CA 1.399 54.495 53.050 0.077 0.000 0.852 731 N CB -0.571 37.966 38.487 0.083 0.000 0.998 731 N HN 0.367 nan 8.380 nan 0.000 0.424 732 A N 0.088 122.911 122.820 0.005 0.000 1.930 732 A HA 0.049 4.370 4.320 0.002 0.000 0.215 732 A C 2.258 179.838 177.584 -0.006 0.000 1.176 732 A CA 1.206 53.271 52.037 0.048 0.000 0.632 732 A CB -0.101 18.967 19.000 0.113 0.000 0.819 732 A HN 0.113 nan 8.150 nan 0.000 0.445 733 V N -1.795 117.931 119.914 -0.314 0.000 3.097 733 V HA 0.204 4.325 4.120 0.002 0.000 0.223 733 V C 2.751 178.495 176.094 -0.584 0.000 1.199 733 V CA 0.757 62.716 62.300 -0.569 0.000 1.260 733 V CB -0.969 30.189 31.823 -1.109 0.000 1.155 733 V HN 0.465 nan 8.190 nan 0.000 0.509 734 A N 0.981 123.369 122.820 -0.720 0.000 1.842 734 A HA -0.188 4.133 4.320 0.002 0.000 0.217 734 A C 2.121 179.622 177.584 -0.139 0.000 1.206 734 A CA 2.233 54.010 52.037 -0.434 0.000 0.630 734 A CB -0.765 17.971 19.000 -0.440 0.000 0.839 734 A HN 0.384 nan 8.150 nan 0.000 0.447 735 I N 0.396 120.942 120.570 -0.040 0.000 2.087 735 I HA -0.213 3.958 4.170 0.002 0.000 0.240 735 I C -0.200 175.926 176.117 0.015 0.000 1.054 735 I CA 2.155 63.489 61.300 0.057 0.000 1.311 735 I CB -2.666 35.376 38.000 0.071 0.000 1.024 735 I HN 0.189 nan 8.210 nan 0.000 0.402 736 P HA -0.184 nan 4.420 nan 0.000 0.215 736 P C 2.219 179.490 177.300 -0.048 0.000 1.163 736 P CA 1.695 64.785 63.100 -0.018 0.000 0.894 736 P CB -0.220 31.485 31.700 0.009 0.000 0.791 737 C N -1.464 117.771 119.300 -0.109 0.000 2.376 737 C HA -0.236 4.225 4.460 0.002 0.000 0.275 737 C C 2.543 177.348 174.990 -0.308 0.000 1.200 737 C CA 1.190 60.069 59.018 -0.232 0.000 1.756 737 C CB -2.051 25.354 27.740 -0.559 0.000 2.050 737 C HN 0.183 nan 8.230 nan 0.000 0.460 738 Y N 0.953 121.196 120.300 -0.096 0.000 2.314 738 Y HA -0.065 4.487 4.550 0.003 0.000 0.293 738 Y C 2.861 178.706 175.900 -0.093 0.000 1.129 738 Y CA 1.710 59.749 58.100 -0.101 0.000 1.201 738 Y CB -0.725 37.669 38.460 -0.109 0.000 0.999 738 Y HN 0.335 nan 8.280 nan 0.000 0.541 739 T N -0.767 113.814 114.554 0.046 0.000 2.674 739 T HA -0.186 4.165 4.350 0.002 0.000 0.265 739 T C 1.891 176.551 174.700 -0.067 0.000 1.039 739 T CA 2.036 64.134 62.100 -0.004 0.000 1.150 739 T CB -0.638 68.228 68.868 -0.003 0.000 0.864 739 T HN 0.356 nan 8.240 nan 0.000 0.427 740 T N 2.634 117.136 114.554 -0.087 0.000 2.622 740 T HA -0.089 4.262 4.350 0.002 0.000 0.266 740 T C 1.919 176.527 174.700 -0.153 0.000 1.047 740 T CA 1.168 63.182 62.100 -0.143 0.000 1.159 740 T CB -0.739 68.058 68.868 -0.118 0.000 0.863 740 T HN 0.126 nan 8.240 nan 0.000 0.422 741 L N 0.799 121.963 121.223 -0.099 0.000 2.189 741 L HA -0.155 4.186 4.340 0.002 0.000 0.214 741 L C 2.387 179.224 176.870 -0.056 0.000 1.097 741 L CA 1.584 56.385 54.840 -0.066 0.000 0.764 741 L CB -0.802 41.230 42.059 -0.045 0.000 0.900 741 L HN 0.258 nan 8.230 nan 0.000 0.436 742 T N -1.106 113.410 114.554 -0.064 0.000 2.698 742 T HA -0.172 4.179 4.350 0.002 0.000 0.260 742 T C 1.725 176.360 174.700 -0.109 0.000 1.044 742 T CA 1.537 63.599 62.100 -0.063 0.000 1.149 742 T CB -0.142 68.698 68.868 -0.047 0.000 0.864 742 T HN 0.465 nan 8.240 nan 0.000 0.419 743 Q N 0.403 120.078 119.800 -0.209 0.000 2.173 743 Q HA -0.100 4.241 4.340 0.002 0.000 0.208 743 Q C 2.275 178.012 176.000 -0.439 0.000 0.989 743 Q CA 1.414 56.973 55.803 -0.407 0.000 0.872 743 Q CB -0.469 27.811 28.738 -0.765 0.000 0.909 743 Q HN 0.532 nan 8.270 nan 0.000 0.420 744 I N -0.015 120.362 120.570 -0.322 0.000 2.233 744 I HA -0.136 4.035 4.170 0.002 0.000 0.243 744 I C 0.781 176.894 176.117 -0.008 0.000 1.093 744 I CA 0.832 62.060 61.300 -0.121 0.000 1.380 744 I CB 0.225 38.184 38.000 -0.067 0.000 1.067 744 I HN 0.087 nan 8.210 nan 0.000 0.413 745 L N 1.164 122.384 121.223 -0.005 0.000 2.457 745 L HA 0.279 4.621 4.340 0.002 0.000 0.252 745 L C -1.947 174.944 176.870 0.035 0.000 1.132 745 L CA -1.429 53.440 54.840 0.048 0.000 0.938 745 L CB 0.906 43.018 42.059 0.089 0.000 1.246 745 L HN -0.158 nan 8.230 nan 0.000 0.476 746 P HA -0.119 nan 4.420 nan 0.000 0.216 746 P C -1.430 175.901 177.300 0.052 0.000 1.150 746 P CA 1.136 64.257 63.100 0.033 0.000 0.843 746 P CB -0.747 30.980 31.700 0.045 0.000 0.787 747 P HA -0.004 nan 4.420 nan 0.000 0.269 747 P C 0.413 177.833 177.300 0.201 0.000 1.376 747 P CA 1.280 64.464 63.100 0.140 0.000 0.775 747 P CB -1.025 30.760 31.700 0.142 0.000 1.345 748 T N -6.084 108.497 114.554 0.046 0.000 3.040 748 T HA 0.131 4.482 4.350 0.002 0.000 0.266 748 T C 1.446 175.954 174.700 -0.319 0.000 1.005 748 T CA -0.273 61.708 62.100 -0.198 0.000 0.906 748 T CB -0.252 68.537 68.868 -0.132 0.000 1.082 748 T HN 0.023 nan 8.240 nan 0.000 0.531 749 E N 2.073 122.197 120.200 -0.126 0.000 2.160 749 E HA -0.085 4.266 4.350 0.002 0.000 0.195 749 E C -0.881 175.638 176.600 -0.135 0.000 0.991 749 E CA 1.155 57.495 56.400 -0.100 0.000 0.810 749 E CB -0.804 28.880 29.700 -0.026 0.000 0.742 749 E HN 0.400 nan 8.360 nan 0.000 0.466 750 P HA -0.182 nan 4.420 nan 0.000 0.217 750 P C 1.343 178.516 177.300 -0.213 0.000 1.148 750 P CA 1.130 64.183 63.100 -0.079 0.000 0.834 750 P CB -0.100 31.693 31.700 0.155 0.000 0.783 751 L N -1.747 119.194 121.223 -0.470 0.000 2.056 751 L HA -0.147 4.194 4.340 0.002 0.000 0.207 751 L C 2.320 178.900 176.870 -0.483 0.000 1.078 751 L CA 1.009 55.540 54.840 -0.515 0.000 0.749 751 L CB -0.898 40.791 42.059 -0.618 0.000 0.901 751 L HN 0.022 nan 8.230 nan 0.000 0.433 752 L N -0.189 120.856 121.223 -0.297 0.000 2.217 752 L HA -0.151 4.191 4.340 0.002 0.000 0.211 752 L C 2.430 179.244 176.870 -0.095 0.000 1.107 752 L CA 1.623 56.371 54.840 -0.153 0.000 0.783 752 L CB -0.559 41.479 42.059 -0.035 0.000 0.919 752 L HN 0.106 nan 8.230 nan 0.000 0.442 753 K N -0.154 120.193 120.400 -0.087 0.000 2.007 753 K HA -0.109 4.212 4.320 0.002 0.000 0.206 753 K C 2.039 178.622 176.600 -0.028 0.000 1.047 753 K CA 1.235 57.499 56.287 -0.038 0.000 0.937 753 K CB -0.284 32.201 32.500 -0.024 0.000 0.718 753 K HN 0.418 nan 8.250 nan 0.000 0.438 754 A N 1.143 123.934 122.820 -0.048 0.000 1.917 754 A HA -0.234 4.088 4.320 0.002 0.000 0.219 754 A C 2.485 180.083 177.584 0.025 0.000 1.182 754 A CA 1.848 53.880 52.037 -0.008 0.000 0.633 754 A CB -1.301 17.694 19.000 -0.007 0.000 0.819 754 A HN 0.633 nan 8.150 nan 0.000 0.448 755 C N -0.721 118.549 119.300 -0.050 0.000 2.425 755 C HA -0.075 4.387 4.460 0.002 0.000 0.277 755 C C 2.957 178.064 174.990 0.196 0.000 1.280 755 C CA 1.152 60.202 59.018 0.053 0.000 1.744 755 C CB -1.299 26.382 27.740 -0.098 0.000 1.989 755 C HN 0.608 nan 8.230 nan 0.000 0.491 756 R N 0.408 120.971 120.500 0.104 0.000 2.066 756 R HA -0.094 4.248 4.340 0.002 0.000 0.232 756 R C 1.738 178.087 176.300 0.081 0.000 1.131 756 R CA 1.721 57.883 56.100 0.104 0.000 0.955 756 R CB -0.663 29.670 30.300 0.055 0.000 0.851 756 R HN 0.534 nan 8.270 nan 0.000 0.432 757 D N 0.747 121.180 120.400 0.054 0.000 2.133 757 D HA -0.164 4.478 4.640 0.002 0.000 0.192 757 D C 1.503 177.808 176.300 0.008 0.000 1.001 757 D CA 1.181 55.192 54.000 0.019 0.000 0.844 757 D CB -0.436 40.380 40.800 0.025 0.000 0.944 757 D HN 0.140 nan 8.370 nan 0.000 0.447 758 N N 0.085 118.863 118.700 0.130 0.000 2.381 758 N HA -0.090 4.651 4.740 0.002 0.000 0.182 758 N C 1.751 177.297 175.510 0.060 0.000 1.025 758 N CA 0.138 53.297 53.050 0.183 0.000 0.888 758 N CB -0.088 38.711 38.487 0.521 0.000 0.965 758 N HN 0.197 nan 8.380 nan 0.000 0.438 759 L N 0.830 122.117 121.223 0.106 0.000 2.095 759 L HA 0.054 4.395 4.340 0.002 0.000 0.204 759 L C 1.981 178.822 176.870 -0.048 0.000 1.080 759 L CA 1.431 56.285 54.840 0.024 0.000 0.759 759 L CB -0.829 41.320 42.059 0.151 0.000 0.914 759 L HN -0.054 nan 8.230 nan 0.000 0.439 760 S N -0.275 115.380 115.700 -0.075 0.000 2.374 760 S HA -0.226 4.245 4.470 0.002 0.000 0.227 760 S C 1.847 176.295 174.600 -0.254 0.000 1.037 760 S CA 1.391 59.515 58.200 -0.126 0.000 1.024 760 S CB -0.424 62.708 63.200 -0.114 0.000 0.861 760 S HN 0.543 nan 8.310 nan 0.000 0.456 761 Q N -0.018 119.508 119.800 -0.455 0.000 2.050 761 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 761 Q C 1.991 177.504 176.000 -0.811 0.000 0.980 761 Q CA 1.335 56.601 55.803 -0.896 0.000 0.840 761 Q CB -0.405 27.305 28.738 -1.713 0.000 0.898 761 Q HN 0.699 nan 8.270 nan 0.000 0.424 762 W N 1.579 122.563 121.300 -0.527 0.000 2.355 762 W HA -0.151 4.511 4.660 0.004 0.000 0.309 762 W C 2.276 178.674 176.519 -0.201 0.000 1.206 762 W CA 0.816 57.973 57.345 -0.313 0.000 1.284 762 W CB -0.113 29.166 29.460 -0.302 0.000 1.145 762 W HN 0.268 nan 8.180 nan 0.000 0.502 763 E N 0.435 120.657 120.200 0.037 0.000 2.070 763 E HA -0.258 4.094 4.350 0.002 0.000 0.197 763 E C 1.907 178.488 176.600 -0.033 0.000 1.004 763 E CA 1.489 57.893 56.400 0.007 0.000 0.805 763 E CB -0.336 29.355 29.700 -0.015 0.000 0.744 763 E HN 0.312 nan 8.360 nan 0.000 0.451 764 K N 0.397 120.729 120.400 -0.113 0.000 2.103 764 K HA -0.137 4.184 4.320 0.002 0.000 0.207 764 K C 2.151 178.694 176.600 -0.096 0.000 1.048 764 K CA 1.038 57.247 56.287 -0.129 0.000 0.930 764 K CB -0.035 32.335 32.500 -0.216 0.000 0.716 764 K HN -0.014 nan 8.250 nan 0.000 0.444 765 V N 1.560 121.417 119.914 -0.094 0.000 2.295 765 V HA -0.254 3.867 4.120 0.002 0.000 0.246 765 V C 2.142 178.271 176.094 0.057 0.000 1.049 765 V CA 1.620 63.920 62.300 0.000 0.000 1.024 765 V CB -0.339 31.533 31.823 0.082 0.000 0.648 765 V HN 0.272 nan 8.190 nan 0.000 0.447 766 I N -0.283 120.336 120.570 0.081 0.000 2.151 766 I HA -0.281 3.890 4.170 0.002 0.000 0.243 766 I C 2.277 178.415 176.117 0.036 0.000 1.080 766 I CA 1.650 62.991 61.300 0.069 0.000 1.339 766 I CB -0.325 37.715 38.000 0.068 0.000 1.039 766 I HN 0.192 nan 8.210 nan 0.000 0.409 767 R N 1.239 121.748 120.500 0.015 0.000 2.386 767 R HA 0.068 4.410 4.340 0.002 0.000 0.216 767 R C 0.750 177.051 176.300 0.001 0.000 1.119 767 R CA 0.538 56.640 56.100 0.004 0.000 1.158 767 R CB -0.620 29.675 30.300 -0.009 0.000 1.057 767 R HN 0.517 nan 8.270 nan 0.000 0.489 768 G N 2.053 110.859 108.800 0.010 0.000 2.372 768 G HA2 -0.285 3.676 3.960 0.002 0.000 0.297 768 G HA3 -0.285 3.676 3.960 0.002 0.000 0.297 768 G C -0.162 174.736 174.900 -0.003 0.000 1.005 768 G CA 0.193 45.299 45.100 0.010 0.000 1.173 768 G HN 0.533 nan 8.290 nan 0.000 0.511 769 E N -0.579 119.613 120.200 -0.015 0.000 3.385 769 E HA 0.442 4.793 4.350 0.002 0.000 0.206 769 E C 0.252 176.834 176.600 -0.029 0.000 0.997 769 E CA -0.218 56.166 56.400 -0.028 0.000 1.278 769 E CB 0.881 30.552 29.700 -0.048 0.000 1.165 769 E HN 0.512 nan 8.360 nan 0.000 0.452 770 E N 0.000 120.198 120.200 -0.003 0.000 2.725 770 E HA 0.000 4.351 4.350 0.002 0.000 0.291 770 E CA 0.000 56.410 56.400 0.017 0.000 0.976 770 E CB 0.000 29.717 29.700 0.029 0.000 0.812 770 E HN 0.000 nan 8.360 nan 0.000 0.440