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 3bx2_1_A DATA FIRST_RESID 560 DATA SEQUENCE VLDQYIGSIH SLCKDQHGCR FLQKQLDILG SKAADAIFEE TKDYTVELMT DATA SEQUENCE DSFGNYLIQK LLEEVTTEQR IVLTKISSPH FVEISLNPHG TRALQKLIEC DATA SEQUENCE IKTDEEAQIV VDSLRPYTVQ LSKDLNGNHV IQKCLQRLKP ENFQFIFDAI DATA SEQUENCE SDSCIDIATH RHGCCVLQRC LDHGTTEQCD NLCDKLLALV DKLTLDPFGN DATA SEQUENCE YVVQYIITKE AEKNKYDYTH KIVHLLKPRA IELSIHKFGS NVIEKILKTA DATA SEQUENCE IVSEPMILEI LNNGGETGIQ SLLNDSYGNY VLQTALDISH KQNDYLYKRL DATA SEQUENCE SEIVAPLLVG PIRNTPHGKR IIGMLHLD 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 560 V HA 0.000 nan 4.120 nan 0.000 0.244 560 V C 0.000 176.087 176.094 -0.011 0.000 1.182 560 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 560 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 561 L N 2.480 123.705 121.223 0.004 0.000 2.315 561 L HA 0.701 5.042 4.340 0.002 0.000 0.278 561 L C -0.618 176.239 176.870 -0.023 0.000 1.088 561 L CA 0.517 55.359 54.840 0.004 0.000 0.899 561 L CB 0.072 42.153 42.059 0.037 0.000 1.277 561 L HN 0.104 nan 8.230 nan 0.000 0.431 562 D N 1.827 122.145 120.400 -0.136 0.000 2.453 562 D HA 0.351 4.993 4.640 0.002 0.000 0.238 562 D C 0.683 176.800 176.300 -0.305 0.000 1.088 562 D CA -0.351 53.404 54.000 -0.408 0.000 0.854 562 D CB 1.850 42.324 40.800 -0.543 0.000 1.076 562 D HN 0.251 nan 8.370 nan 0.000 0.533 563 Q N 0.641 120.330 119.800 -0.185 0.000 2.376 563 Q HA 0.018 4.359 4.340 0.002 0.000 0.206 563 Q C 1.222 177.222 176.000 -0.001 0.000 0.921 563 Q CA 0.715 56.501 55.803 -0.027 0.000 0.911 563 Q CB -0.113 28.679 28.738 0.090 0.000 1.032 563 Q HN 0.683 nan 8.270 nan 0.000 0.510 564 Y N -1.987 118.357 120.300 0.074 0.000 2.478 564 Y HA 0.392 4.944 4.550 0.002 0.000 0.261 564 Y C 0.623 176.567 175.900 0.073 0.000 1.127 564 Y CA -0.997 57.149 58.100 0.077 0.000 1.288 564 Y CB -0.217 38.331 38.460 0.146 0.000 1.084 564 Y HN -0.171 nan 8.280 nan 0.000 0.530 565 I N 1.912 122.297 120.570 -0.308 0.000 3.110 565 I HA -0.156 4.015 4.170 0.002 0.000 0.305 565 I C 1.693 177.809 176.117 -0.002 0.000 1.232 565 I CA 2.237 63.457 61.300 -0.133 0.000 1.431 565 I CB 0.172 38.064 38.000 -0.181 0.000 1.320 565 I HN 0.711 nan 8.210 nan 0.000 0.583 566 G N 3.573 112.392 108.800 0.032 0.000 2.347 566 G HA2 -0.294 3.667 3.960 0.002 0.000 0.247 566 G HA3 -0.294 3.667 3.960 0.002 0.000 0.247 566 G C 0.680 175.619 174.900 0.065 0.000 1.037 566 G CA 0.469 45.593 45.100 0.040 0.000 0.622 566 G HN 0.575 nan 8.290 nan 0.000 0.521 567 S N 0.103 115.858 115.700 0.092 0.000 2.835 567 S HA 0.442 4.913 4.470 0.002 0.000 0.248 567 S C 1.619 176.299 174.600 0.133 0.000 1.070 567 S CA 0.015 58.275 58.200 0.101 0.000 1.090 567 S CB 0.152 63.398 63.200 0.076 0.000 0.978 567 S HN 0.403 nan 8.310 nan 0.000 0.510 568 I N 1.391 122.062 120.570 0.168 0.000 2.286 568 I HA -0.215 3.956 4.170 0.002 0.000 0.248 568 I C 2.667 178.847 176.117 0.105 0.000 1.115 568 I CA 1.269 62.679 61.300 0.183 0.000 1.392 568 I CB -0.280 37.844 38.000 0.207 0.000 1.065 568 I HN 0.545 nan 8.210 nan 0.000 0.418 569 H N 1.219 120.288 119.070 -0.002 0.000 2.421 569 H HA -0.140 4.417 4.556 0.002 0.000 0.298 569 H C 2.247 177.516 175.328 -0.097 0.000 1.087 569 H CA 1.927 57.916 56.048 -0.098 0.000 1.330 569 H CB 0.214 29.848 29.762 -0.214 0.000 1.388 569 H HN 0.376 nan 8.280 nan 0.000 0.526 570 S N 0.860 116.508 115.700 -0.088 0.000 2.428 570 S HA -0.035 4.436 4.470 0.002 0.000 0.230 570 S C 2.105 176.623 174.600 -0.136 0.000 1.014 570 S CA 0.321 58.444 58.200 -0.127 0.000 0.957 570 S CB -0.298 62.898 63.200 -0.007 0.000 0.784 570 S HN 0.270 nan 8.310 nan 0.000 0.499 571 L N 1.129 122.303 121.223 -0.082 0.000 2.633 571 L HA 0.053 4.395 4.340 0.002 0.000 0.235 571 L C 1.551 178.372 176.870 -0.081 0.000 1.163 571 L CA 0.652 55.455 54.840 -0.062 0.000 0.859 571 L CB -1.509 40.556 42.059 0.011 0.000 0.973 571 L HN 0.524 nan 8.230 nan 0.000 0.451 572 C N -1.224 117.985 119.300 -0.151 0.000 2.735 572 C HA 0.010 4.471 4.460 0.002 0.000 0.271 572 C C 2.406 177.345 174.990 -0.086 0.000 1.281 572 C CA -0.378 58.566 59.018 -0.124 0.000 1.719 572 C CB -0.155 27.465 27.740 -0.200 0.000 2.024 572 C HN 0.463 nan 8.230 nan 0.000 0.566 573 K N 1.512 121.835 120.400 -0.128 0.000 2.152 573 K HA -0.076 4.245 4.320 0.002 0.000 0.206 573 K C -0.033 176.558 176.600 -0.015 0.000 1.048 573 K CA 0.917 57.168 56.287 -0.060 0.000 0.933 573 K CB -0.103 32.351 32.500 -0.077 0.000 0.721 573 K HN 0.657 nan 8.250 nan 0.000 0.447 574 D N -0.023 120.302 120.400 -0.124 0.000 2.252 574 D HA -0.008 4.633 4.640 0.002 0.000 0.245 574 D C 0.369 176.255 176.300 -0.689 0.000 1.009 574 D CA -0.368 53.447 54.000 -0.308 0.000 0.870 574 D CB 1.727 42.409 40.800 -0.198 0.000 1.251 574 D HN -0.020 nan 8.370 nan 0.000 0.460 575 Q N 0.698 119.576 119.800 -1.538 0.000 2.152 575 Q HA -0.225 4.116 4.340 0.002 0.000 0.206 575 Q C 0.958 176.465 176.000 -0.823 0.000 0.985 575 Q CA 1.567 56.282 55.803 -1.814 0.000 0.863 575 Q CB 0.079 27.715 28.738 -1.837 0.000 0.904 575 Q HN 0.474 nan 8.270 nan 0.000 0.422 576 H N -1.551 117.271 119.070 -0.413 0.000 2.547 576 H HA 0.062 4.619 4.556 0.002 0.000 0.272 576 H C 1.813 177.048 175.328 -0.155 0.000 0.989 576 H CA 0.994 56.905 56.048 -0.230 0.000 1.214 576 H CB 0.085 29.731 29.762 -0.193 0.000 1.389 576 H HN 0.464 nan 8.280 nan 0.000 0.577 577 G N -0.221 108.515 108.800 -0.107 0.000 2.426 577 G HA2 -0.149 3.813 3.960 0.002 0.000 0.214 577 G HA3 -0.149 3.813 3.960 0.002 0.000 0.214 577 G C 1.804 176.716 174.900 0.019 0.000 1.156 577 G CA 0.565 45.635 45.100 -0.051 0.000 0.802 577 G HN 0.381 nan 8.290 nan 0.000 0.534 578 C N 0.110 119.383 119.300 -0.045 0.000 2.475 578 C HA 0.162 4.623 4.460 0.002 0.000 0.279 578 C C 2.876 177.872 174.990 0.009 0.000 1.322 578 C CA 0.227 59.253 59.018 0.013 0.000 1.734 578 C CB -0.707 27.074 27.740 0.070 0.000 2.005 578 C HN 0.421 nan 8.230 nan 0.000 0.495 579 R N -0.021 120.457 120.500 -0.037 0.000 2.105 579 R HA -0.173 4.168 4.340 0.002 0.000 0.239 579 R C 2.033 178.340 176.300 0.012 0.000 1.135 579 R CA 1.788 57.867 56.100 -0.035 0.000 0.967 579 R CB -0.531 29.741 30.300 -0.047 0.000 0.861 579 R HN 0.614 nan 8.270 nan 0.000 0.442 580 F N 1.365 121.257 119.950 -0.096 0.000 2.084 580 F HA -0.134 4.394 4.527 0.002 0.000 0.296 580 F C 1.877 177.597 175.800 -0.133 0.000 1.111 580 F CA 1.375 59.305 58.000 -0.117 0.000 1.224 580 F CB -0.380 38.534 39.000 -0.143 0.000 0.991 580 F HN -0.120 nan 8.300 nan 0.000 0.471 581 L N 0.176 121.301 121.223 -0.163 0.000 2.189 581 L HA -0.277 4.064 4.340 0.002 0.000 0.214 581 L C 2.397 179.141 176.870 -0.210 0.000 1.097 581 L CA 1.614 56.311 54.840 -0.238 0.000 0.764 581 L CB -0.808 41.234 42.059 -0.027 0.000 0.900 581 L HN 0.348 nan 8.230 nan 0.000 0.436 582 Q N -0.429 119.289 119.800 -0.137 0.000 2.096 582 Q HA -0.178 4.163 4.340 0.002 0.000 0.197 582 Q C 2.165 178.087 176.000 -0.130 0.000 0.964 582 Q CA 0.821 56.572 55.803 -0.086 0.000 0.838 582 Q CB -0.156 28.565 28.738 -0.029 0.000 0.906 582 Q HN 0.364 nan 8.270 nan 0.000 0.444 583 K N 0.731 121.018 120.400 -0.188 0.000 2.103 583 K HA -0.196 4.126 4.320 0.002 0.000 0.207 583 K C 2.093 178.544 176.600 -0.249 0.000 1.048 583 K CA 1.079 57.251 56.287 -0.191 0.000 0.930 583 K CB 0.211 32.597 32.500 -0.190 0.000 0.716 583 K HN 0.143 nan 8.250 nan 0.000 0.444 584 Q N 0.683 120.235 119.800 -0.414 0.000 2.061 584 Q HA -0.149 4.192 4.340 0.002 0.000 0.204 584 Q C 2.297 178.209 176.000 -0.147 0.000 0.984 584 Q CA 1.336 56.925 55.803 -0.356 0.000 0.846 584 Q CB -0.359 28.062 28.738 -0.528 0.000 0.902 584 Q HN 0.358 nan 8.270 nan 0.000 0.421 585 L N 0.523 121.679 121.223 -0.112 0.000 2.083 585 L HA -0.203 4.138 4.340 0.002 0.000 0.209 585 L C 2.125 178.974 176.870 -0.035 0.000 1.083 585 L CA 1.228 56.044 54.840 -0.040 0.000 0.752 585 L CB -0.367 41.682 42.059 -0.016 0.000 0.899 585 L HN 0.178 nan 8.230 nan 0.000 0.433 586 D N 0.361 120.729 120.400 -0.054 0.000 2.097 586 D HA -0.206 4.436 4.640 0.002 0.000 0.195 586 D C 2.034 178.315 176.300 -0.032 0.000 0.989 586 D CA 1.496 55.474 54.000 -0.037 0.000 0.827 586 D CB 0.070 40.844 40.800 -0.044 0.000 0.966 586 D HN 0.468 nan 8.370 nan 0.000 0.456 587 I N -2.619 117.924 120.570 -0.045 0.000 3.228 587 I HA 0.074 4.245 4.170 0.002 0.000 0.279 587 I C 1.827 177.936 176.117 -0.014 0.000 1.221 587 I CA 0.125 61.408 61.300 -0.029 0.000 1.458 587 I CB -0.108 37.871 38.000 -0.034 0.000 1.105 587 I HN 0.005 nan 8.210 nan 0.000 0.445 588 L N 1.510 122.726 121.223 -0.012 0.000 2.013 588 L HA 0.118 4.459 4.340 0.002 0.000 0.204 588 L C 2.227 179.104 176.870 0.010 0.000 1.081 588 L CA 2.015 56.860 54.840 0.009 0.000 0.751 588 L CB -0.477 41.599 42.059 0.029 0.000 0.901 588 L HN 0.461 nan 8.230 nan 0.000 0.440 589 G N -2.752 106.053 108.800 0.009 0.000 3.215 589 G HA2 -0.022 3.939 3.960 0.002 0.000 0.236 589 G HA3 -0.022 3.939 3.960 0.002 0.000 0.236 589 G C 1.253 176.162 174.900 0.015 0.000 1.029 589 G CA 0.585 45.691 45.100 0.010 0.000 0.909 589 G HN 0.289 nan 8.290 nan 0.000 0.543 590 S N 1.379 117.086 115.700 0.011 0.000 2.325 590 S HA -0.034 4.438 4.470 0.002 0.000 0.214 590 S C 2.325 176.934 174.600 0.016 0.000 1.031 590 S CA 1.350 59.554 58.200 0.007 0.000 0.972 590 S CB -0.137 63.063 63.200 0.000 0.000 0.908 590 S HN 0.125 nan 8.310 nan 0.000 0.453 591 K N 1.843 122.254 120.400 0.019 0.000 2.152 591 K HA 0.031 4.352 4.320 0.002 0.000 0.206 591 K C 2.222 178.849 176.600 0.044 0.000 1.048 591 K CA 1.238 57.540 56.287 0.025 0.000 0.933 591 K CB -0.932 31.579 32.500 0.019 0.000 0.721 591 K HN 0.514 nan 8.250 nan 0.000 0.447 592 A N 1.124 123.975 122.820 0.052 0.000 2.168 592 A HA 0.150 4.471 4.320 0.002 0.000 0.215 592 A C 2.237 179.877 177.584 0.094 0.000 1.152 592 A CA 1.309 53.395 52.037 0.082 0.000 0.716 592 A CB -0.260 18.788 19.000 0.080 0.000 0.794 592 A HN 0.324 nan 8.150 nan 0.000 0.465 593 A N 0.258 123.123 122.820 0.075 0.000 1.887 593 A HA 0.059 4.380 4.320 0.002 0.000 0.210 593 A C 1.589 179.254 177.584 0.136 0.000 1.221 593 A CA 1.253 53.346 52.037 0.092 0.000 0.635 593 A CB -0.483 18.542 19.000 0.042 0.000 0.881 593 A HN 0.381 nan 8.150 nan 0.000 0.456 594 D N 0.718 121.168 120.400 0.084 0.000 2.203 594 D HA -0.108 4.533 4.640 0.002 0.000 0.199 594 D C 2.002 178.422 176.300 0.200 0.000 0.997 594 D CA 1.575 55.647 54.000 0.121 0.000 0.863 594 D CB -0.076 40.762 40.800 0.063 0.000 0.928 594 D HN 0.487 nan 8.370 nan 0.000 0.458 595 A N 0.476 123.385 122.820 0.149 0.000 1.824 595 A HA -0.087 4.234 4.320 0.002 0.000 0.215 595 A C 2.202 179.886 177.584 0.167 0.000 1.244 595 A CA 0.895 53.013 52.037 0.135 0.000 0.604 595 A CB -0.907 18.156 19.000 0.105 0.000 0.900 595 A HN 0.145 nan 8.150 nan 0.000 0.455 596 I N -1.242 119.433 120.570 0.176 0.000 2.194 596 I HA -0.292 3.879 4.170 0.002 0.000 0.246 596 I C 2.375 178.604 176.117 0.187 0.000 1.093 596 I CA 1.915 63.319 61.300 0.173 0.000 1.355 596 I CB -0.532 37.563 38.000 0.158 0.000 1.046 596 I HN 0.493 nan 8.210 nan 0.000 0.413 597 F N 2.318 122.314 119.950 0.077 0.000 2.008 597 F HA -0.346 4.182 4.527 0.002 0.000 0.297 597 F C 2.509 178.357 175.800 0.079 0.000 1.156 597 F CA 2.416 60.460 58.000 0.072 0.000 1.191 597 F CB -0.516 38.517 39.000 0.055 0.000 0.955 597 F HN -0.052 nan 8.300 nan 0.000 0.497 598 E N 0.030 120.263 120.200 0.056 0.000 2.267 598 E HA -0.205 4.146 4.350 0.002 0.000 0.197 598 E C 1.964 178.509 176.600 -0.092 0.000 0.998 598 E CA 1.690 58.028 56.400 -0.103 0.000 0.830 598 E CB -0.205 29.568 29.700 0.123 0.000 0.751 598 E HN 0.669 nan 8.360 nan 0.000 0.491 599 E N -1.654 118.546 120.200 0.002 0.000 2.340 599 E HA -0.025 4.326 4.350 0.002 0.000 0.194 599 E C 1.599 178.265 176.600 0.110 0.000 0.996 599 E CA 1.271 57.706 56.400 0.058 0.000 0.869 599 E CB 0.391 30.150 29.700 0.097 0.000 0.835 599 E HN 0.369 nan 8.360 nan 0.000 0.493 600 T N -1.042 113.556 114.554 0.074 0.000 3.000 600 T HA 0.018 4.369 4.350 0.002 0.000 0.248 600 T C 1.738 176.512 174.700 0.123 0.000 1.034 600 T CA 0.004 62.209 62.100 0.175 0.000 1.060 600 T CB -0.033 68.917 68.868 0.138 0.000 0.983 600 T HN 0.047 nan 8.240 nan 0.000 0.482 601 K N 1.821 122.133 120.400 -0.146 0.000 2.097 601 K HA -0.269 4.052 4.320 0.002 0.000 0.214 601 K C 1.460 177.980 176.600 -0.134 0.000 1.052 601 K CA 2.224 58.365 56.287 -0.243 0.000 0.932 601 K CB -0.865 31.264 32.500 -0.618 0.000 0.716 601 K HN 0.159 nan 8.250 nan 0.000 0.455 602 D N 0.009 120.301 120.400 -0.179 0.000 2.311 602 D HA -0.118 4.523 4.640 0.002 0.000 0.212 602 D C 0.405 176.390 176.300 -0.524 0.000 0.972 602 D CA 1.015 54.783 54.000 -0.386 0.000 0.887 602 D CB -0.027 40.428 40.800 -0.575 0.000 0.915 602 D HN 0.523 nan 8.370 nan 0.000 0.497 603 Y N -1.310 118.959 120.300 -0.051 0.000 2.716 603 Y HA 0.150 4.701 4.550 0.002 0.000 0.260 603 Y C 1.940 177.836 175.900 -0.006 0.000 1.141 603 Y CA -0.298 57.792 58.100 -0.016 0.000 1.168 603 Y CB -0.166 38.327 38.460 0.055 0.000 1.189 603 Y HN -0.129 nan 8.280 nan 0.000 0.549 604 T N -3.063 111.545 114.554 0.090 0.000 2.746 604 T HA -0.232 4.119 4.350 0.002 0.000 0.267 604 T C 1.980 176.712 174.700 0.054 0.000 1.039 604 T CA 1.518 63.665 62.100 0.079 0.000 1.142 604 T CB -0.892 68.016 68.868 0.066 0.000 0.866 604 T HN 0.337 nan 8.240 nan 0.000 0.444 605 V N 0.982 120.895 119.914 -0.001 0.000 2.809 605 V HA 0.006 4.127 4.120 0.002 0.000 0.256 605 V C 2.290 178.365 176.094 -0.031 0.000 1.080 605 V CA 2.103 64.381 62.300 -0.037 0.000 1.102 605 V CB -0.648 31.065 31.823 -0.184 0.000 0.705 605 V HN 0.661 nan 8.190 nan 0.000 0.475 606 E N -0.039 120.162 120.200 0.002 0.000 2.076 606 E HA -0.109 4.242 4.350 0.002 0.000 0.190 606 E C 2.096 178.724 176.600 0.047 0.000 0.979 606 E CA 1.361 57.784 56.400 0.037 0.000 0.807 606 E CB -0.151 29.614 29.700 0.108 0.000 0.761 606 E HN 0.695 nan 8.360 nan 0.000 0.454 607 L N 0.276 121.542 121.223 0.072 0.000 2.217 607 L HA -0.073 4.268 4.340 0.002 0.000 0.211 607 L C 2.619 179.503 176.870 0.024 0.000 1.107 607 L CA 0.566 55.436 54.840 0.051 0.000 0.783 607 L CB -0.157 41.950 42.059 0.079 0.000 0.919 607 L HN 0.244 nan 8.230 nan 0.000 0.442 608 M N -0.564 119.056 119.600 0.032 0.000 2.132 608 M HA -0.146 4.335 4.480 0.002 0.000 0.263 608 M C 2.003 178.314 176.300 0.017 0.000 1.065 608 M CA 2.099 57.413 55.300 0.023 0.000 1.122 608 M CB -0.321 32.307 32.600 0.047 0.000 1.365 608 M HN 0.340 nan 8.290 nan 0.000 0.411 609 T N -2.365 112.204 114.554 0.024 0.000 3.188 609 T HA 0.052 4.403 4.350 0.002 0.000 0.250 609 T C 0.182 174.920 174.700 0.064 0.000 1.077 609 T CA -0.359 61.772 62.100 0.052 0.000 0.967 609 T CB -0.377 68.510 68.868 0.032 0.000 1.006 609 T HN 0.282 nan 8.240 nan 0.000 0.552 610 D N 0.373 120.742 120.400 -0.051 0.000 2.217 610 D HA 0.259 4.900 4.640 0.002 0.000 0.248 610 D C 0.685 176.640 176.300 -0.574 0.000 1.008 610 D CA -0.517 53.353 54.000 -0.217 0.000 0.914 610 D CB 2.283 43.002 40.800 -0.134 0.000 1.182 610 D HN 0.021 nan 8.370 nan 0.000 0.451 611 S N 1.616 116.732 115.700 -0.973 0.000 2.400 611 S HA -0.112 4.359 4.470 0.002 0.000 0.232 611 S C 1.059 175.157 174.600 -0.836 0.000 1.025 611 S CA 1.306 58.680 58.200 -1.377 0.000 0.993 611 S CB -0.126 62.162 63.200 -1.519 0.000 0.808 611 S HN 0.530 nan 8.310 nan 0.000 0.478 612 F N -0.488 119.416 119.950 -0.076 0.000 2.640 612 F HA 0.381 4.909 4.527 0.002 0.000 0.285 612 F C 2.381 178.244 175.800 0.105 0.000 1.031 612 F CA -0.182 57.876 58.000 0.095 0.000 1.240 612 F CB -1.231 37.749 39.000 -0.032 0.000 1.011 612 F HN 0.121 nan 8.300 nan 0.000 0.656 613 G N 2.027 110.917 108.800 0.150 0.000 2.599 613 G HA2 -0.452 3.509 3.960 0.002 0.000 0.219 613 G HA3 -0.452 3.509 3.960 0.002 0.000 0.219 613 G C 1.413 176.359 174.900 0.078 0.000 1.193 613 G CA 1.854 47.009 45.100 0.092 0.000 0.778 613 G HN 0.500 nan 8.290 nan 0.000 0.589 614 N N -0.144 118.550 118.700 -0.009 0.000 2.182 614 N HA -0.261 4.480 4.740 0.002 0.000 0.192 614 N C 1.839 177.290 175.510 -0.098 0.000 1.007 614 N CA 2.182 55.183 53.050 -0.080 0.000 0.873 614 N CB -0.741 37.642 38.487 -0.174 0.000 0.998 614 N HN 0.493 nan 8.380 nan 0.000 0.436 615 Y N -0.410 119.905 120.300 0.025 0.000 2.200 615 Y HA -0.006 4.545 4.550 0.002 0.000 0.290 615 Y C 2.230 178.149 175.900 0.032 0.000 1.137 615 Y CA 0.958 59.077 58.100 0.031 0.000 1.163 615 Y CB -0.583 37.902 38.460 0.041 0.000 0.988 615 Y HN 0.152 nan 8.280 nan 0.000 0.518 616 L N 0.099 121.440 121.223 0.196 0.000 1.989 616 L HA -0.220 4.121 4.340 0.002 0.000 0.211 616 L C 2.096 179.024 176.870 0.097 0.000 1.071 616 L CA 1.666 56.579 54.840 0.122 0.000 0.749 616 L CB -0.930 41.190 42.059 0.101 0.000 0.890 616 L HN 0.140 nan 8.230 nan 0.000 0.431 617 I N -0.406 120.214 120.570 0.083 0.000 2.248 617 I HA -0.356 3.815 4.170 0.002 0.000 0.248 617 I C 2.539 178.693 176.117 0.062 0.000 1.107 617 I CA 1.610 62.955 61.300 0.074 0.000 1.373 617 I CB -1.345 36.690 38.000 0.057 0.000 1.055 617 I HN 0.530 nan 8.210 nan 0.000 0.418 618 Q N 0.216 120.043 119.800 0.045 0.000 2.119 618 Q HA -0.222 4.119 4.340 0.002 0.000 0.201 618 Q C 2.223 178.257 176.000 0.056 0.000 0.972 618 Q CA 1.287 57.112 55.803 0.037 0.000 0.847 618 Q CB -0.081 28.667 28.738 0.016 0.000 0.903 618 Q HN 0.251 nan 8.270 nan 0.000 0.433 619 K N 1.105 121.548 120.400 0.072 0.000 2.062 619 K HA -0.117 4.204 4.320 0.002 0.000 0.205 619 K C 1.760 178.394 176.600 0.056 0.000 1.051 619 K CA 0.603 56.926 56.287 0.059 0.000 0.941 619 K CB -0.423 32.111 32.500 0.056 0.000 0.719 619 K HN 0.087 nan 8.250 nan 0.000 0.440 620 L N 0.645 121.911 121.223 0.072 0.000 2.127 620 L HA -0.063 4.279 4.340 0.002 0.000 0.211 620 L C 1.740 178.658 176.870 0.079 0.000 1.089 620 L CA 1.606 56.499 54.840 0.089 0.000 0.757 620 L CB -0.299 41.834 42.059 0.123 0.000 0.899 620 L HN 0.243 nan 8.230 nan 0.000 0.434 621 L N -1.257 120.007 121.223 0.068 0.000 2.131 621 L HA -0.113 4.228 4.340 0.002 0.000 0.206 621 L C 2.361 179.253 176.870 0.036 0.000 1.087 621 L CA 0.876 55.749 54.840 0.056 0.000 0.767 621 L CB -0.403 41.688 42.059 0.053 0.000 0.917 621 L HN 0.277 nan 8.230 nan 0.000 0.441 622 E N -0.232 119.988 120.200 0.033 0.000 2.204 622 E HA -0.225 4.126 4.350 0.002 0.000 0.194 622 E C 1.772 178.382 176.600 0.016 0.000 0.989 622 E CA 0.872 57.286 56.400 0.023 0.000 0.824 622 E CB 0.166 29.880 29.700 0.024 0.000 0.756 622 E HN 0.263 nan 8.360 nan 0.000 0.477 623 E N -0.117 120.095 120.200 0.020 0.000 2.307 623 E HA 0.068 4.419 4.350 0.002 0.000 0.195 623 E C 0.189 176.788 176.600 -0.002 0.000 0.975 623 E CA -0.037 56.371 56.400 0.012 0.000 0.878 623 E CB 0.565 30.278 29.700 0.021 0.000 0.845 623 E HN -0.096 nan 8.360 nan 0.000 0.488 624 V N 1.474 121.386 119.914 -0.003 0.000 3.185 624 V HA 0.084 4.205 4.120 0.002 0.000 0.305 624 V C 0.896 176.950 176.094 -0.068 0.000 1.090 624 V CA 0.353 62.624 62.300 -0.048 0.000 1.107 624 V CB 1.309 33.109 31.823 -0.038 0.000 1.061 624 V HN 0.411 nan 8.190 nan 0.000 0.480 625 T N 0.121 114.602 114.554 -0.122 0.000 2.788 625 T HA 0.137 4.488 4.350 0.002 0.000 0.280 625 T C 1.168 175.816 174.700 -0.087 0.000 0.984 625 T CA 0.181 62.222 62.100 -0.099 0.000 0.972 625 T CB 0.951 69.748 68.868 -0.120 0.000 1.039 625 T HN 0.655 nan 8.240 nan 0.000 0.530 626 T N 0.883 115.402 114.554 -0.058 0.000 2.652 626 T HA -0.100 4.251 4.350 0.002 0.000 0.267 626 T C 1.863 176.535 174.700 -0.048 0.000 1.039 626 T CA 1.925 64.002 62.100 -0.038 0.000 1.153 626 T CB -0.541 68.313 68.868 -0.024 0.000 0.863 626 T HN 0.744 nan 8.240 nan 0.000 0.428 627 E N 1.210 121.371 120.200 -0.066 0.000 2.118 627 E HA -0.129 4.222 4.350 0.002 0.000 0.195 627 E C 2.405 178.952 176.600 -0.089 0.000 0.992 627 E CA 1.143 57.507 56.400 -0.061 0.000 0.804 627 E CB -0.250 29.411 29.700 -0.064 0.000 0.741 627 E HN 0.573 nan 8.360 nan 0.000 0.458 628 Q N -0.176 119.496 119.800 -0.213 0.000 2.119 628 Q HA -0.036 4.305 4.340 0.002 0.000 0.201 628 Q C 2.191 178.154 176.000 -0.061 0.000 0.972 628 Q CA 0.899 56.473 55.803 -0.382 0.000 0.847 628 Q CB -0.059 28.160 28.738 -0.865 0.000 0.903 628 Q HN 0.166 nan 8.270 nan 0.000 0.433 629 R N 0.356 120.837 120.500 -0.032 0.000 2.092 629 R HA -0.062 4.280 4.340 0.002 0.000 0.231 629 R C 2.194 178.536 176.300 0.071 0.000 1.119 629 R CA 1.053 57.180 56.100 0.045 0.000 0.970 629 R CB -0.222 30.094 30.300 0.027 0.000 0.864 629 R HN 0.282 nan 8.270 nan 0.000 0.440 630 I N 0.361 120.958 120.570 0.045 0.000 2.361 630 I HA -0.241 3.930 4.170 0.002 0.000 0.251 630 I C 2.102 178.264 176.117 0.074 0.000 1.133 630 I CA 0.976 62.307 61.300 0.052 0.000 1.413 630 I CB -0.065 37.953 38.000 0.029 0.000 1.073 630 I HN -0.025 nan 8.210 nan 0.000 0.424 631 V N 0.695 120.673 119.914 0.107 0.000 2.323 631 V HA -0.217 3.904 4.120 0.002 0.000 0.244 631 V C 2.333 178.521 176.094 0.156 0.000 1.041 631 V CA 1.393 63.782 62.300 0.148 0.000 1.025 631 V CB -0.453 31.524 31.823 0.258 0.000 0.656 631 V HN 0.338 nan 8.190 nan 0.000 0.451 632 L N -0.032 121.317 121.223 0.210 0.000 2.042 632 L HA -0.206 4.135 4.340 0.002 0.000 0.210 632 L C 2.633 179.585 176.870 0.138 0.000 1.076 632 L CA 2.018 56.967 54.840 0.182 0.000 0.749 632 L CB -1.015 41.169 42.059 0.210 0.000 0.893 632 L HN 0.374 nan 8.230 nan 0.000 0.432 633 T N -0.660 113.974 114.554 0.133 0.000 2.777 633 T HA -0.165 4.186 4.350 0.002 0.000 0.266 633 T C 1.912 176.641 174.700 0.050 0.000 1.040 633 T CA 1.131 63.317 62.100 0.144 0.000 1.141 633 T CB -0.049 68.905 68.868 0.142 0.000 0.868 633 T HN 0.287 nan 8.240 nan 0.000 0.444 634 K N 0.515 120.934 120.400 0.031 0.000 2.148 634 K HA 0.094 4.415 4.320 0.002 0.000 0.204 634 K C 2.122 178.697 176.600 -0.041 0.000 1.050 634 K CA 0.936 57.211 56.287 -0.020 0.000 0.942 634 K CB -0.212 32.288 32.500 0.001 0.000 0.724 634 K HN 0.351 nan 8.250 nan 0.000 0.446 635 I N 0.933 121.505 120.570 0.005 0.000 2.546 635 I HA -0.206 3.966 4.170 0.002 0.000 0.255 635 I C 2.061 178.199 176.117 0.035 0.000 1.163 635 I CA 1.046 62.355 61.300 0.014 0.000 1.457 635 I CB -0.040 37.974 38.000 0.022 0.000 1.092 635 I HN 0.128 nan 8.210 nan 0.000 0.434 636 S N -0.377 115.328 115.700 0.008 0.000 2.470 636 S HA -0.063 4.408 4.470 0.002 0.000 0.222 636 S C 2.071 176.432 174.600 -0.400 0.000 1.024 636 S CA 0.448 58.657 58.200 0.016 0.000 0.931 636 S CB -0.360 62.962 63.200 0.203 0.000 0.791 636 S HN 0.490 nan 8.310 nan 0.000 0.513 637 S N 3.488 118.735 115.700 -0.755 0.000 2.374 637 S HA -0.037 4.434 4.470 0.002 0.000 0.227 637 S C -0.866 173.256 174.600 -0.797 0.000 1.037 637 S CA 1.200 58.569 58.200 -1.386 0.000 1.024 637 S CB -2.124 60.623 63.200 -0.756 0.000 0.861 637 S HN 0.400 nan 8.310 nan 0.000 0.456 638 P HA 0.015 nan 4.420 nan 0.000 0.236 638 P C -0.063 176.825 177.300 -0.686 0.000 1.172 638 P CA 1.129 63.899 63.100 -0.549 0.000 0.759 638 P CB -0.283 31.036 31.700 -0.636 0.000 0.843 639 H N -4.340 114.611 119.070 -0.198 0.000 2.767 639 H HA 0.242 4.799 4.556 0.002 0.000 0.260 639 H C 0.909 176.273 175.328 0.060 0.000 1.172 639 H CA -0.328 55.679 56.048 -0.067 0.000 1.048 639 H CB -0.150 29.589 29.762 -0.039 0.000 1.697 639 H HN -0.085 nan 8.280 nan 0.000 0.606 640 F N 0.478 120.429 119.950 0.002 0.000 2.171 640 F HA -0.187 4.341 4.527 0.002 0.000 0.300 640 F C 2.111 177.859 175.800 -0.087 0.000 1.090 640 F CA 0.877 58.865 58.000 -0.021 0.000 1.293 640 F CB -0.685 38.312 39.000 -0.006 0.000 1.013 640 F HN 0.082 nan 8.300 nan 0.000 0.486 641 V N 0.837 120.746 119.914 -0.008 0.000 2.261 641 V HA -0.280 3.841 4.120 0.002 0.000 0.246 641 V C 2.292 178.332 176.094 -0.089 0.000 1.047 641 V CA 2.196 64.383 62.300 -0.188 0.000 1.015 641 V CB -0.949 30.558 31.823 -0.528 0.000 0.642 641 V HN 0.409 nan 8.190 nan 0.000 0.446 642 E N 0.203 120.379 120.200 -0.040 0.000 2.150 642 E HA -0.172 4.179 4.350 0.002 0.000 0.193 642 E C 2.130 178.735 176.600 0.008 0.000 0.985 642 E CA 1.512 57.904 56.400 -0.012 0.000 0.814 642 E CB -0.410 29.302 29.700 0.020 0.000 0.752 642 E HN 0.566 nan 8.360 nan 0.000 0.466 643 I N 1.533 122.137 120.570 0.056 0.000 2.252 643 I HA -0.223 3.948 4.170 0.002 0.000 0.245 643 I C 2.242 178.358 176.117 -0.001 0.000 1.102 643 I CA 1.150 62.483 61.300 0.055 0.000 1.385 643 I CB -0.128 37.958 38.000 0.143 0.000 1.064 643 I HN 0.114 nan 8.210 nan 0.000 0.414 644 S N 0.770 116.461 115.700 -0.015 0.000 2.387 644 S HA -0.018 4.453 4.470 0.002 0.000 0.226 644 S C 1.842 176.398 174.600 -0.072 0.000 1.026 644 S CA 0.996 59.162 58.200 -0.056 0.000 0.972 644 S CB -0.214 62.947 63.200 -0.066 0.000 0.814 644 S HN 0.355 nan 8.310 nan 0.000 0.477 645 L N 1.337 122.517 121.223 -0.072 0.000 2.551 645 L HA 0.096 4.437 4.340 0.002 0.000 0.228 645 L C 0.991 177.805 176.870 -0.092 0.000 1.153 645 L CA 0.177 54.967 54.840 -0.083 0.000 0.851 645 L CB -0.526 41.489 42.059 -0.075 0.000 0.959 645 L HN 0.250 nan 8.230 nan 0.000 0.451 646 N N 0.719 119.365 118.700 -0.090 0.000 2.479 646 N HA 0.133 4.874 4.740 0.002 0.000 0.285 646 N C -1.897 173.504 175.510 -0.183 0.000 1.075 646 N CA -1.532 51.443 53.050 -0.125 0.000 0.967 646 N CB 2.215 40.654 38.487 -0.079 0.000 1.137 646 N HN -0.237 nan 8.380 nan 0.000 0.472 647 P HA -0.106 nan 4.420 nan 0.000 0.216 647 P C 0.631 177.710 177.300 -0.368 0.000 1.150 647 P CA 1.465 64.340 63.100 -0.376 0.000 0.837 647 P CB 0.180 31.553 31.700 -0.546 0.000 0.786 648 H N -1.897 117.101 119.070 -0.120 0.000 2.418 648 H HA 0.205 4.762 4.556 0.002 0.000 0.300 648 H C 2.239 177.479 175.328 -0.147 0.000 1.041 648 H CA 1.402 57.352 56.048 -0.163 0.000 1.364 648 H CB -1.109 28.553 29.762 -0.167 0.000 1.439 648 H HN 0.116 nan 8.280 nan 0.000 0.540 649 G N 0.259 109.054 108.800 -0.009 0.000 2.422 649 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 649 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 649 G C 1.896 176.766 174.900 -0.050 0.000 1.146 649 G CA 1.438 46.528 45.100 -0.018 0.000 0.769 649 G HN 0.400 nan 8.290 nan 0.000 0.547 650 T N 0.019 114.527 114.554 -0.078 0.000 2.788 650 T HA -0.075 4.276 4.350 0.002 0.000 0.268 650 T C 2.591 177.237 174.700 -0.089 0.000 1.044 650 T CA 1.130 63.180 62.100 -0.083 0.000 1.139 650 T CB -0.167 68.650 68.868 -0.084 0.000 0.867 650 T HN 0.145 nan 8.240 nan 0.000 0.454 651 R N 0.981 121.417 120.500 -0.107 0.000 2.066 651 R HA 0.115 4.456 4.340 0.002 0.000 0.232 651 R C 2.701 178.937 176.300 -0.106 0.000 1.131 651 R CA 1.383 57.409 56.100 -0.123 0.000 0.955 651 R CB -1.281 28.913 30.300 -0.177 0.000 0.851 651 R HN 0.485 nan 8.270 nan 0.000 0.432 652 A N 1.551 124.313 122.820 -0.096 0.000 1.877 652 A HA -0.150 4.171 4.320 0.002 0.000 0.216 652 A C 2.204 179.764 177.584 -0.041 0.000 1.186 652 A CA 1.182 53.184 52.037 -0.059 0.000 0.620 652 A CB -0.610 18.370 19.000 -0.032 0.000 0.822 652 A HN 0.195 nan 8.150 nan 0.000 0.443 653 L N 0.112 121.301 121.223 -0.056 0.000 2.046 653 L HA -0.201 4.140 4.340 0.002 0.000 0.208 653 L C 2.480 179.285 176.870 -0.108 0.000 1.077 653 L CA 2.267 57.047 54.840 -0.100 0.000 0.747 653 L CB -1.060 40.896 42.059 -0.173 0.000 0.896 653 L HN 0.536 nan 8.230 nan 0.000 0.432 654 Q N -0.708 119.039 119.800 -0.088 0.000 2.077 654 Q HA -0.298 4.043 4.340 0.002 0.000 0.206 654 Q C 2.222 178.194 176.000 -0.046 0.000 0.989 654 Q CA 2.047 57.810 55.803 -0.066 0.000 0.853 654 Q CB -0.263 28.442 28.738 -0.054 0.000 0.907 654 Q HN 0.309 nan 8.270 nan 0.000 0.418 655 K N 1.455 121.832 120.400 -0.039 0.000 2.032 655 K HA -0.159 4.162 4.320 0.002 0.000 0.209 655 K C 1.815 178.410 176.600 -0.007 0.000 1.048 655 K CA 1.195 57.471 56.287 -0.019 0.000 0.927 655 K CB -0.729 31.762 32.500 -0.015 0.000 0.712 655 K HN 0.242 nan 8.250 nan 0.000 0.441 656 L N 0.302 121.521 121.223 -0.007 0.000 2.013 656 L HA -0.202 4.139 4.340 0.002 0.000 0.212 656 L C 2.229 179.102 176.870 0.004 0.000 1.073 656 L CA 1.766 56.613 54.840 0.013 0.000 0.753 656 L CB -0.268 41.807 42.059 0.026 0.000 0.890 656 L HN 0.281 nan 8.230 nan 0.000 0.432 657 I N -0.243 120.312 120.570 -0.025 0.000 2.208 657 I HA -0.322 3.849 4.170 0.002 0.000 0.245 657 I C 2.386 178.503 176.117 0.000 0.000 1.097 657 I CA 1.564 62.853 61.300 -0.018 0.000 1.363 657 I CB -0.382 37.594 38.000 -0.040 0.000 1.051 657 I HN 0.345 nan 8.210 nan 0.000 0.413 658 E N -0.173 120.025 120.200 -0.004 0.000 2.204 658 E HA -0.203 4.149 4.350 0.002 0.000 0.195 658 E C 2.128 178.735 176.600 0.011 0.000 0.990 658 E CA 1.276 57.678 56.400 0.004 0.000 0.821 658 E CB -0.075 29.626 29.700 0.002 0.000 0.750 658 E HN 0.576 nan 8.360 nan 0.000 0.477 659 C N 0.751 120.060 119.300 0.014 0.000 2.634 659 C HA 0.188 4.649 4.460 0.002 0.000 0.268 659 C C 1.348 176.350 174.990 0.019 0.000 1.322 659 C CA -0.807 58.221 59.018 0.018 0.000 1.737 659 C CB -0.800 26.953 27.740 0.021 0.000 1.976 659 C HN 0.357 nan 8.230 nan 0.000 0.547 660 I N 0.231 120.814 120.570 0.023 0.000 2.588 660 I HA 0.171 4.342 4.170 0.002 0.000 0.283 660 I C 0.572 176.701 176.117 0.021 0.000 1.119 660 I CA 0.621 61.936 61.300 0.025 0.000 1.419 660 I CB 0.574 38.594 38.000 0.033 0.000 1.394 660 I HN 0.136 nan 8.210 nan 0.000 0.562 661 K N 3.112 123.522 120.400 0.017 0.000 2.436 661 K HA 0.127 4.448 4.320 0.002 0.000 0.198 661 K C 0.783 177.389 176.600 0.010 0.000 1.174 661 K CA 0.390 56.685 56.287 0.012 0.000 0.951 661 K CB 0.582 33.087 32.500 0.008 0.000 1.040 661 K HN 0.898 nan 8.250 nan 0.000 0.536 662 T N -1.514 113.046 114.554 0.011 0.000 2.897 662 T HA 0.189 4.540 4.350 0.002 0.000 0.278 662 T C 0.554 175.259 174.700 0.008 0.000 0.981 662 T CA -0.518 61.586 62.100 0.007 0.000 0.973 662 T CB 1.747 70.618 68.868 0.006 0.000 1.092 662 T HN -0.133 nan 8.240 nan 0.000 0.543 663 D N -0.841 119.561 120.400 0.003 0.000 2.249 663 D HA 0.004 4.645 4.640 0.002 0.000 0.205 663 D C 1.919 178.220 176.300 0.002 0.000 0.962 663 D CA 0.568 54.569 54.000 0.001 0.000 0.860 663 D CB 0.111 40.908 40.800 -0.005 0.000 0.955 663 D HN 0.790 nan 8.370 nan 0.000 0.505 664 E N 0.420 120.622 120.200 0.004 0.000 2.077 664 E HA -0.225 4.127 4.350 0.002 0.000 0.193 664 E C 1.601 178.209 176.600 0.014 0.000 0.989 664 E CA 0.961 57.364 56.400 0.005 0.000 0.800 664 E CB 0.133 29.836 29.700 0.005 0.000 0.746 664 E HN 0.352 nan 8.360 nan 0.000 0.452 665 E N 0.085 120.298 120.200 0.021 0.000 2.031 665 E HA -0.183 4.168 4.350 0.002 0.000 0.193 665 E C 2.058 178.682 176.600 0.040 0.000 0.994 665 E CA 1.015 57.438 56.400 0.038 0.000 0.800 665 E CB -0.159 29.564 29.700 0.038 0.000 0.752 665 E HN 0.335 nan 8.360 nan 0.000 0.447 666 A N 1.123 123.960 122.820 0.027 0.000 1.933 666 A HA -0.236 4.086 4.320 0.002 0.000 0.218 666 A C 2.135 179.719 177.584 -0.000 0.000 1.175 666 A CA 1.210 53.261 52.037 0.023 0.000 0.628 666 A CB -0.374 18.641 19.000 0.024 0.000 0.814 666 A HN 0.123 nan 8.150 nan 0.000 0.444 667 Q N -0.081 119.716 119.800 -0.005 0.000 2.002 667 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 667 Q C 2.156 178.140 176.000 -0.027 0.000 0.988 667 Q CA 1.832 57.622 55.803 -0.023 0.000 0.843 667 Q CB -0.517 28.211 28.738 -0.016 0.000 0.908 667 Q HN 0.771 nan 8.270 nan 0.000 0.420 668 I N -0.055 120.517 120.570 0.003 0.000 2.151 668 I HA -0.302 3.869 4.170 0.002 0.000 0.243 668 I C 2.384 178.543 176.117 0.069 0.000 1.080 668 I CA 1.001 62.313 61.300 0.019 0.000 1.339 668 I CB -0.493 37.529 38.000 0.037 0.000 1.039 668 I HN -0.007 nan 8.210 nan 0.000 0.409 669 V N 0.902 120.880 119.914 0.107 0.000 2.261 669 V HA -0.252 3.869 4.120 0.002 0.000 0.246 669 V C 2.568 178.643 176.094 -0.032 0.000 1.047 669 V CA 2.087 64.488 62.300 0.168 0.000 1.015 669 V CB -0.702 31.167 31.823 0.075 0.000 0.642 669 V HN 0.496 nan 8.190 nan 0.000 0.446 670 V N -1.024 118.756 119.914 -0.223 0.000 2.343 670 V HA -0.258 3.863 4.120 0.002 0.000 0.247 670 V C 2.136 177.921 176.094 -0.515 0.000 1.051 670 V CA 2.482 64.362 62.300 -0.699 0.000 1.036 670 V CB -0.970 30.421 31.823 -0.720 0.000 0.654 670 V HN 0.461 nan 8.190 nan 0.000 0.451 671 D N 0.974 121.237 120.400 -0.229 0.000 2.116 671 D HA -0.132 4.510 4.640 0.002 0.000 0.193 671 D C 2.465 178.718 176.300 -0.079 0.000 0.998 671 D CA 2.100 56.019 54.000 -0.135 0.000 0.836 671 D CB -0.344 40.411 40.800 -0.075 0.000 0.951 671 D HN 0.590 nan 8.370 nan 0.000 0.449 672 S N -0.092 115.612 115.700 0.007 0.000 2.368 672 S HA -0.019 4.452 4.470 0.002 0.000 0.224 672 S C 2.146 176.885 174.600 0.232 0.000 1.029 672 S CA 0.493 58.767 58.200 0.123 0.000 0.988 672 S CB -0.030 63.290 63.200 0.201 0.000 0.838 672 S HN 0.243 nan 8.310 nan 0.000 0.462 673 L N 0.727 122.046 121.223 0.159 0.000 2.270 673 L HA 0.119 4.460 4.340 0.002 0.000 0.210 673 L C 2.559 179.559 176.870 0.217 0.000 1.104 673 L CA 0.296 55.282 54.840 0.244 0.000 0.804 673 L CB -0.358 41.801 42.059 0.167 0.000 0.937 673 L HN 0.226 nan 8.230 nan 0.000 0.450 674 R N 1.087 121.595 120.500 0.012 0.000 2.168 674 R HA -0.230 4.111 4.340 0.002 0.000 0.242 674 R C -0.568 175.773 176.300 0.068 0.000 1.123 674 R CA 2.539 58.724 56.100 0.141 0.000 0.928 674 R CB -1.359 28.943 30.300 0.004 0.000 0.873 674 R HN 0.210 nan 8.270 nan 0.000 0.434 675 P HA -0.110 nan 4.420 nan 0.000 0.225 675 P C -0.066 177.035 177.300 -0.332 0.000 1.148 675 P CA 1.370 64.248 63.100 -0.369 0.000 0.779 675 P CB 0.023 31.275 31.700 -0.747 0.000 0.780 676 Y N -2.720 117.622 120.300 0.070 0.000 2.531 676 Y HA 0.202 4.753 4.550 0.002 0.000 0.249 676 Y C 2.052 177.975 175.900 0.038 0.000 1.168 676 Y CA 0.038 58.165 58.100 0.045 0.000 1.226 676 Y CB -1.076 37.412 38.460 0.047 0.000 1.177 676 Y HN -0.183 nan 8.280 nan 0.000 0.527 677 T N -0.134 114.524 114.554 0.174 0.000 2.607 677 T HA -0.197 4.154 4.350 0.002 0.000 0.267 677 T C 2.150 176.851 174.700 0.002 0.000 1.049 677 T CA 2.115 64.277 62.100 0.103 0.000 1.162 677 T CB -0.577 68.330 68.868 0.065 0.000 0.863 677 T HN 0.147 nan 8.240 nan 0.000 0.424 678 V N 1.772 121.676 119.914 -0.017 0.000 2.392 678 V HA -0.256 3.865 4.120 0.002 0.000 0.249 678 V C 2.596 178.644 176.094 -0.077 0.000 1.059 678 V CA 1.784 64.044 62.300 -0.066 0.000 1.051 678 V CB -0.791 31.001 31.823 -0.053 0.000 0.658 678 V HN 0.566 nan 8.190 nan 0.000 0.455 679 Q N -0.781 119.011 119.800 -0.014 0.000 2.016 679 Q HA -0.154 4.187 4.340 0.002 0.000 0.200 679 Q C 2.235 178.198 176.000 -0.061 0.000 0.978 679 Q CA 1.174 56.965 55.803 -0.021 0.000 0.833 679 Q CB -0.314 28.458 28.738 0.056 0.000 0.895 679 Q HN 0.374 nan 8.270 nan 0.000 0.427 680 L N 0.633 121.839 121.223 -0.028 0.000 2.191 680 L HA -0.105 4.236 4.340 0.002 0.000 0.212 680 L C 2.128 178.918 176.870 -0.133 0.000 1.103 680 L CA 1.530 56.329 54.840 -0.068 0.000 0.769 680 L CB -0.882 41.164 42.059 -0.021 0.000 0.908 680 L HN 0.110 nan 8.230 nan 0.000 0.438 681 S N -0.949 114.662 115.700 -0.148 0.000 2.461 681 S HA -0.064 4.407 4.470 0.002 0.000 0.228 681 S C 1.647 176.080 174.600 -0.279 0.000 1.005 681 S CA 0.639 58.716 58.200 -0.206 0.000 0.942 681 S CB 0.011 63.091 63.200 -0.199 0.000 0.776 681 S HN 0.447 nan 8.310 nan 0.000 0.514 682 K N 0.950 121.146 120.400 -0.339 0.000 2.404 682 K HA 0.131 4.452 4.320 0.002 0.000 0.194 682 K C -0.099 176.383 176.600 -0.198 0.000 1.023 682 K CA 0.075 56.028 56.287 -0.558 0.000 1.094 682 K CB 0.192 32.292 32.500 -0.667 0.000 0.841 682 K HN 0.256 nan 8.250 nan 0.000 0.523 683 D N 0.290 120.557 120.400 -0.221 0.000 2.175 683 D HA 0.038 4.680 4.640 0.002 0.000 0.248 683 D C 0.915 176.910 176.300 -0.509 0.000 1.047 683 D CA -0.487 53.370 54.000 -0.239 0.000 0.883 683 D CB 1.139 41.840 40.800 -0.165 0.000 1.180 683 D HN -0.212 nan 8.370 nan 0.000 0.438 684 L N 4.298 125.188 121.223 -0.556 0.000 1.997 684 L HA -0.216 4.125 4.340 0.002 0.000 0.216 684 L C 1.215 177.921 176.870 -0.273 0.000 1.074 684 L CA 1.966 56.437 54.840 -0.615 0.000 0.763 684 L CB -0.707 41.219 42.059 -0.222 0.000 0.890 684 L HN 0.583 nan 8.230 nan 0.000 0.434 685 N N -0.938 117.668 118.700 -0.157 0.000 2.402 685 N HA 0.008 4.749 4.740 0.002 0.000 0.174 685 N C 1.751 177.237 175.510 -0.039 0.000 1.027 685 N CA 0.996 54.013 53.050 -0.055 0.000 0.891 685 N CB -0.371 38.056 38.487 -0.100 0.000 1.016 685 N HN 0.510 nan 8.380 nan 0.000 0.439 686 G N 2.676 111.407 108.800 -0.114 0.000 2.421 686 G HA2 -0.325 3.636 3.960 0.002 0.000 0.216 686 G HA3 -0.325 3.636 3.960 0.002 0.000 0.216 686 G C 1.400 176.221 174.900 -0.133 0.000 1.171 686 G CA 1.293 46.327 45.100 -0.111 0.000 0.775 686 G HN 0.517 nan 8.290 nan 0.000 0.543 687 N N 0.131 118.696 118.700 -0.223 0.000 2.247 687 N HA -0.216 4.526 4.740 0.002 0.000 0.189 687 N C 1.681 176.999 175.510 -0.320 0.000 1.009 687 N CA 1.764 54.635 53.050 -0.297 0.000 0.872 687 N CB -0.684 37.571 38.487 -0.387 0.000 0.980 687 N HN 0.482 nan 8.380 nan 0.000 0.436 688 H N -1.118 117.874 119.070 -0.130 0.000 2.529 688 H HA 0.139 4.696 4.556 0.002 0.000 0.277 688 H C 1.684 176.951 175.328 -0.102 0.000 0.999 688 H CA 0.760 56.743 56.048 -0.108 0.000 1.256 688 H CB 0.354 30.056 29.762 -0.101 0.000 1.402 688 H HN 0.183 nan 8.280 nan 0.000 0.566 689 V N 1.241 121.143 119.914 -0.020 0.000 2.323 689 V HA -0.186 3.935 4.120 0.002 0.000 0.244 689 V C 2.526 178.587 176.094 -0.054 0.000 1.041 689 V CA 0.927 63.192 62.300 -0.058 0.000 1.025 689 V CB -0.222 31.544 31.823 -0.096 0.000 0.656 689 V HN 0.268 nan 8.190 nan 0.000 0.451 690 I N 0.082 120.612 120.570 -0.068 0.000 2.208 690 I HA -0.279 3.892 4.170 0.002 0.000 0.245 690 I C 2.558 178.603 176.117 -0.120 0.000 1.097 690 I CA 1.696 62.950 61.300 -0.076 0.000 1.363 690 I CB -1.336 36.590 38.000 -0.123 0.000 1.051 690 I HN 0.462 nan 8.210 nan 0.000 0.413 691 Q N 0.230 119.951 119.800 -0.131 0.000 2.119 691 Q HA -0.233 4.108 4.340 0.002 0.000 0.201 691 Q C 2.170 178.107 176.000 -0.106 0.000 0.972 691 Q CA 1.322 57.047 55.803 -0.130 0.000 0.847 691 Q CB -0.089 28.585 28.738 -0.106 0.000 0.903 691 Q HN 0.260 nan 8.270 nan 0.000 0.433 692 K N 0.480 120.840 120.400 -0.066 0.000 2.217 692 K HA -0.056 4.266 4.320 0.002 0.000 0.202 692 K C 1.813 178.382 176.600 -0.051 0.000 1.051 692 K CA 0.924 57.176 56.287 -0.058 0.000 0.952 692 K CB -0.366 32.113 32.500 -0.035 0.000 0.736 692 K HN 0.145 nan 8.250 nan 0.000 0.453 693 C N 0.319 119.607 119.300 -0.020 0.000 2.429 693 C HA -0.031 4.430 4.460 0.002 0.000 0.277 693 C C 2.372 177.379 174.990 0.029 0.000 1.262 693 C CA 0.659 59.723 59.018 0.075 0.000 1.733 693 C CB -0.912 26.945 27.740 0.195 0.000 2.010 693 C HN 0.470 nan 8.230 nan 0.000 0.483 694 L N 0.195 121.293 121.223 -0.208 0.000 2.141 694 L HA -0.172 4.169 4.340 0.002 0.000 0.209 694 L C 2.682 179.250 176.870 -0.504 0.000 1.094 694 L CA 1.488 56.002 54.840 -0.543 0.000 0.763 694 L CB -0.685 41.084 42.059 -0.483 0.000 0.908 694 L HN 0.470 nan 8.230 nan 0.000 0.437 695 Q N -0.548 118.978 119.800 -0.457 0.000 2.269 695 Q HA -0.063 4.278 4.340 0.002 0.000 0.201 695 Q C 2.054 177.875 176.000 -0.298 0.000 0.946 695 Q CA 0.642 56.027 55.803 -0.697 0.000 0.877 695 Q CB 0.415 28.940 28.738 -0.355 0.000 0.963 695 Q HN 0.295 nan 8.270 nan 0.000 0.472 696 R N -0.772 119.671 120.500 -0.094 0.000 2.257 696 R HA 0.212 4.553 4.340 0.002 0.000 0.195 696 R C 0.079 176.427 176.300 0.080 0.000 0.921 696 R CA -0.026 56.075 56.100 0.002 0.000 1.069 696 R CB 0.205 30.508 30.300 0.005 0.000 1.115 696 R HN 0.139 nan 8.270 nan 0.000 0.571 697 L N 1.811 123.137 121.223 0.172 0.000 2.439 697 L HA 0.224 4.565 4.340 0.002 0.000 0.261 697 L C 0.566 177.538 176.870 0.170 0.000 1.153 697 L CA -0.055 54.904 54.840 0.199 0.000 0.808 697 L CB 0.380 42.609 42.059 0.283 0.000 1.126 697 L HN -0.177 nan 8.230 nan 0.000 0.460 698 K N 2.806 123.202 120.400 -0.006 0.000 2.382 698 K HA 0.052 4.373 4.320 0.002 0.000 0.275 698 K C -1.556 174.676 176.600 -0.614 0.000 1.009 698 K CA -1.065 55.126 56.287 -0.160 0.000 0.970 698 K CB 0.227 32.655 32.500 -0.120 0.000 0.934 698 K HN 0.339 nan 8.250 nan 0.000 0.479 699 P HA -0.234 nan 4.420 nan 0.000 0.216 699 P C 0.950 177.761 177.300 -0.815 0.000 1.150 699 P CA 1.220 63.471 63.100 -1.415 0.000 0.843 699 P CB 0.253 31.666 31.700 -0.478 0.000 0.787 700 E N -0.276 119.676 120.200 -0.412 0.000 2.086 700 E HA -0.257 4.095 4.350 0.002 0.000 0.200 700 E C 1.828 178.324 176.600 -0.174 0.000 1.012 700 E CA 1.816 58.084 56.400 -0.220 0.000 0.812 700 E CB -0.637 28.980 29.700 -0.139 0.000 0.743 700 E HN 0.131 nan 8.360 nan 0.000 0.453 701 N N -0.136 118.443 118.700 -0.201 0.000 2.092 701 N HA -0.129 4.612 4.740 0.002 0.000 0.189 701 N C 1.653 177.270 175.510 0.179 0.000 1.040 701 N CA 1.483 54.517 53.050 -0.027 0.000 0.845 701 N CB -0.602 37.886 38.487 0.002 0.000 1.017 701 N HN 0.439 nan 8.380 nan 0.000 0.426 702 F N 1.196 121.310 119.950 0.272 0.000 2.795 702 F HA 0.232 4.760 4.527 0.002 0.000 0.303 702 F C 2.022 177.945 175.800 0.205 0.000 1.186 702 F CA -0.372 57.840 58.000 0.353 0.000 1.415 702 F CB -0.218 38.898 39.000 0.193 0.000 1.106 702 F HN -0.143 nan 8.300 nan 0.000 0.558 703 Q N 2.268 122.249 119.800 0.301 0.000 2.152 703 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 703 Q C 1.905 178.067 176.000 0.270 0.000 0.985 703 Q CA 2.657 58.603 55.803 0.240 0.000 0.863 703 Q CB -0.820 27.980 28.738 0.104 0.000 0.904 703 Q HN 0.699 nan 8.270 nan 0.000 0.422 704 F N -1.090 118.961 119.950 0.170 0.000 2.120 704 F HA -0.157 4.371 4.527 0.002 0.000 0.300 704 F C 1.771 177.653 175.800 0.137 0.000 1.095 704 F CA 1.317 59.393 58.000 0.126 0.000 1.249 704 F CB -0.875 38.181 39.000 0.092 0.000 0.995 704 F HN 0.097 nan 8.300 nan 0.000 0.480 705 I N -0.714 119.109 120.570 -1.245 0.000 2.179 705 I HA -0.259 3.912 4.170 0.002 0.000 0.242 705 I C 2.436 178.344 176.117 -0.349 0.000 1.088 705 I CA 1.577 62.316 61.300 -0.935 0.000 1.357 705 I CB -0.647 36.798 38.000 -0.926 0.000 1.051 705 I HN 0.102 nan 8.210 nan 0.000 0.409 706 F N 1.460 121.278 119.950 -0.220 0.000 2.095 706 F HA -0.287 4.241 4.527 0.002 0.000 0.298 706 F C 2.321 178.081 175.800 -0.066 0.000 1.104 706 F CA 1.818 59.763 58.000 -0.093 0.000 1.232 706 F CB -0.430 38.577 39.000 0.011 0.000 0.987 706 F HN 0.141 nan 8.300 nan 0.000 0.475 707 D N 0.027 120.515 120.400 0.148 0.000 2.092 707 D HA -0.201 4.440 4.640 0.002 0.000 0.193 707 D C 2.356 178.673 176.300 0.028 0.000 0.994 707 D CA 1.600 55.655 54.000 0.092 0.000 0.828 707 D CB -0.869 39.989 40.800 0.098 0.000 0.963 707 D HN 0.265 nan 8.370 nan 0.000 0.450 708 A N 0.433 123.248 122.820 -0.010 0.000 1.940 708 A HA -0.141 4.181 4.320 0.002 0.000 0.219 708 A C 2.377 179.921 177.584 -0.067 0.000 1.176 708 A CA 1.062 53.081 52.037 -0.030 0.000 0.631 708 A CB -0.612 18.369 19.000 -0.032 0.000 0.814 708 A HN 0.223 nan 8.150 nan 0.000 0.446 709 I N -1.045 119.454 120.570 -0.120 0.000 2.585 709 I HA -0.109 4.062 4.170 0.002 0.000 0.254 709 I C 2.466 178.516 176.117 -0.112 0.000 1.129 709 I CA 0.813 62.019 61.300 -0.158 0.000 1.455 709 I CB -0.073 37.760 38.000 -0.279 0.000 1.111 709 I HN 0.185 nan 8.210 nan 0.000 0.433 710 S N 0.688 116.347 115.700 -0.069 0.000 2.383 710 S HA -0.225 4.246 4.470 0.002 0.000 0.229 710 S C 1.425 176.017 174.600 -0.012 0.000 1.030 710 S CA 1.747 59.938 58.200 -0.015 0.000 1.002 710 S CB -0.316 62.917 63.200 0.055 0.000 0.829 710 S HN 0.445 nan 8.310 nan 0.000 0.467 711 D N 0.808 121.200 120.400 -0.013 0.000 2.162 711 D HA 0.068 4.709 4.640 0.002 0.000 0.203 711 D C 0.734 177.024 176.300 -0.017 0.000 0.967 711 D CA 0.741 54.736 54.000 -0.007 0.000 0.840 711 D CB 0.012 40.811 40.800 -0.001 0.000 0.972 711 D HN 0.167 nan 8.370 nan 0.000 0.482 712 S N -0.066 115.614 115.700 -0.033 0.000 2.738 712 S HA 0.086 4.558 4.470 0.002 0.000 0.227 712 S C 1.109 175.680 174.600 -0.049 0.000 1.311 712 S CA -0.449 57.728 58.200 -0.038 0.000 1.249 712 S CB 0.044 63.216 63.200 -0.048 0.000 1.030 712 S HN 0.339 nan 8.310 nan 0.000 0.512 713 C N 0.877 120.154 119.300 -0.038 0.000 2.462 713 C HA -0.027 4.434 4.460 0.002 0.000 0.278 713 C C 2.257 177.226 174.990 -0.035 0.000 1.253 713 C CA 0.580 59.571 59.018 -0.045 0.000 1.713 713 C CB -0.827 26.896 27.740 -0.028 0.000 2.049 713 C HN 0.650 nan 8.230 nan 0.000 0.477 714 I N 1.414 121.973 120.570 -0.018 0.000 2.353 714 I HA -0.073 4.098 4.170 0.002 0.000 0.248 714 I C 1.922 178.038 176.117 -0.002 0.000 1.119 714 I CA 1.611 62.907 61.300 -0.006 0.000 1.417 714 I CB -0.978 37.023 38.000 0.002 0.000 1.078 714 I HN 0.344 nan 8.210 nan 0.000 0.421 715 D N 0.349 120.744 120.400 -0.007 0.000 2.116 715 D HA -0.187 4.454 4.640 0.002 0.000 0.193 715 D C 2.382 178.677 176.300 -0.007 0.000 0.998 715 D CA 1.383 55.383 54.000 -0.001 0.000 0.836 715 D CB -0.094 40.697 40.800 -0.015 0.000 0.951 715 D HN 0.276 nan 8.370 nan 0.000 0.449 716 I N 0.408 120.950 120.570 -0.048 0.000 2.277 716 I HA -0.158 4.014 4.170 0.002 0.000 0.243 716 I C 2.314 178.403 176.117 -0.046 0.000 1.094 716 I CA 0.746 61.998 61.300 -0.080 0.000 1.393 716 I CB -0.286 37.637 38.000 -0.128 0.000 1.078 716 I HN -0.027 nan 8.210 nan 0.000 0.417 717 A N 0.581 123.380 122.820 -0.035 0.000 2.024 717 A HA -0.199 4.122 4.320 0.002 0.000 0.220 717 A C 2.070 179.676 177.584 0.037 0.000 1.164 717 A CA 2.188 54.219 52.037 -0.011 0.000 0.643 717 A CB -0.937 18.058 19.000 -0.009 0.000 0.806 717 A HN 0.543 nan 8.150 nan 0.000 0.451 718 T N -3.846 110.735 114.554 0.046 0.000 3.186 718 T HA 0.184 4.535 4.350 0.002 0.000 0.257 718 T C 0.305 175.038 174.700 0.055 0.000 1.029 718 T CA -0.296 61.863 62.100 0.099 0.000 0.916 718 T CB -0.376 68.535 68.868 0.072 0.000 1.041 718 T HN 0.468 nan 8.240 nan 0.000 0.562 719 H N 1.760 120.703 119.070 -0.212 0.000 2.472 719 H HA 0.354 4.912 4.556 0.002 0.000 0.338 719 H C 1.307 176.045 175.328 -0.983 0.000 1.133 719 H CA -0.679 55.094 56.048 -0.459 0.000 1.216 719 H CB 1.641 31.241 29.762 -0.270 0.000 1.497 719 H HN 0.219 nan 8.280 nan 0.000 0.500 720 R N 2.540 121.999 120.500 -1.735 0.000 2.133 720 R HA -0.213 4.128 4.340 0.002 0.000 0.247 720 R C 0.678 176.476 176.300 -0.836 0.000 1.151 720 R CA 2.147 57.214 56.100 -1.721 0.000 0.971 720 R CB -0.346 29.182 30.300 -1.286 0.000 0.866 720 R HN 0.665 nan 8.270 nan 0.000 0.447 721 H N -0.678 118.325 119.070 -0.113 0.000 2.506 721 H HA 0.225 4.782 4.556 0.002 0.000 0.289 721 H C 2.322 177.550 175.328 -0.168 0.000 1.009 721 H CA 0.227 56.205 56.048 -0.118 0.000 1.303 721 H CB -0.001 29.707 29.762 -0.090 0.000 1.453 721 H HN 0.335 nan 8.280 nan 0.000 0.526 722 G N 1.024 109.810 108.800 -0.024 0.000 2.513 722 G HA2 -0.393 3.568 3.960 0.002 0.000 0.219 722 G HA3 -0.393 3.568 3.960 0.002 0.000 0.219 722 G C 1.952 176.768 174.900 -0.140 0.000 1.160 722 G CA 1.467 46.477 45.100 -0.150 0.000 0.767 722 G HN 0.648 nan 8.290 nan 0.000 0.571 723 C N -0.383 118.841 119.300 -0.126 0.000 2.410 723 C HA -0.036 4.425 4.460 0.002 0.000 0.281 723 C C 2.828 177.724 174.990 -0.156 0.000 1.318 723 C CA 0.745 59.697 59.018 -0.111 0.000 1.776 723 C CB -1.749 25.961 27.740 -0.050 0.000 1.942 723 C HN 0.434 nan 8.230 nan 0.000 0.508 724 C N 0.427 119.622 119.300 -0.175 0.000 2.464 724 C HA 0.049 4.511 4.460 0.002 0.000 0.278 724 C C 2.925 177.788 174.990 -0.213 0.000 1.375 724 C CA 0.979 59.877 59.018 -0.201 0.000 1.761 724 C CB -1.189 26.442 27.740 -0.180 0.000 1.944 724 C HN 0.617 nan 8.230 nan 0.000 0.509 725 V N 0.887 120.674 119.914 -0.213 0.000 2.379 725 V HA -0.167 3.954 4.120 0.002 0.000 0.245 725 V C 2.354 178.299 176.094 -0.247 0.000 1.044 725 V CA 1.580 63.740 62.300 -0.233 0.000 1.036 725 V CB -0.583 31.092 31.823 -0.246 0.000 0.664 725 V HN 0.530 nan 8.190 nan 0.000 0.453 726 L N -0.472 120.615 121.223 -0.226 0.000 2.043 726 L HA -0.306 4.035 4.340 0.002 0.000 0.212 726 L C 2.699 179.471 176.870 -0.164 0.000 1.075 726 L CA 1.861 56.576 54.840 -0.209 0.000 0.752 726 L CB -0.595 41.376 42.059 -0.148 0.000 0.891 726 L HN 0.375 nan 8.230 nan 0.000 0.432 727 Q N -0.842 118.832 119.800 -0.211 0.000 2.135 727 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 727 Q C 2.408 178.330 176.000 -0.129 0.000 0.981 727 Q CA 1.272 56.886 55.803 -0.316 0.000 0.856 727 Q CB -0.007 28.323 28.738 -0.681 0.000 0.902 727 Q HN 0.294 nan 8.270 nan 0.000 0.425 728 R N -0.171 120.254 120.500 -0.126 0.000 2.075 728 R HA -0.070 4.271 4.340 0.002 0.000 0.232 728 R C 2.275 178.569 176.300 -0.011 0.000 1.126 728 R CA 0.848 56.935 56.100 -0.021 0.000 0.963 728 R CB -1.103 29.172 30.300 -0.043 0.000 0.858 728 R HN 0.365 nan 8.270 nan 0.000 0.435 729 C N 0.819 120.022 119.300 -0.161 0.000 2.398 729 C HA -0.111 4.350 4.460 0.002 0.000 0.276 729 C C 2.818 177.883 174.990 0.125 0.000 1.222 729 C CA 0.729 59.619 59.018 -0.213 0.000 1.746 729 C CB -1.143 26.200 27.740 -0.661 0.000 2.039 729 C HN 0.406 nan 8.230 nan 0.000 0.470 730 L N 0.352 121.633 121.223 0.095 0.000 2.201 730 L HA -0.134 4.207 4.340 0.002 0.000 0.212 730 L C 2.215 179.147 176.870 0.103 0.000 1.105 730 L CA 1.263 56.192 54.840 0.149 0.000 0.775 730 L CB -0.715 41.468 42.059 0.208 0.000 0.913 730 L HN 0.370 nan 8.230 nan 0.000 0.440 731 D N -0.962 119.478 120.400 0.066 0.000 2.123 731 D HA -0.131 4.510 4.640 0.002 0.000 0.200 731 D C 1.905 178.036 176.300 -0.281 0.000 0.976 731 D CA 1.323 55.233 54.000 -0.150 0.000 0.831 731 D CB 0.063 40.680 40.800 -0.305 0.000 0.974 731 D HN 0.417 nan 8.370 nan 0.000 0.469 732 H N -1.159 117.962 119.070 0.084 0.000 2.986 732 H HA 0.315 4.872 4.556 0.002 0.000 0.267 732 H C 1.057 176.511 175.328 0.210 0.000 1.072 732 H CA 0.073 56.183 56.048 0.103 0.000 1.202 732 H CB 0.787 30.558 29.762 0.015 0.000 1.535 732 H HN -0.051 nan 8.280 nan 0.000 0.522 733 G N 0.903 109.899 108.800 0.327 0.000 2.507 733 G HA2 0.193 4.154 3.960 0.002 0.000 0.271 733 G HA3 0.193 4.154 3.960 0.002 0.000 0.271 733 G C 0.085 175.039 174.900 0.090 0.000 1.189 733 G CA -0.233 45.028 45.100 0.269 0.000 0.859 733 G HN 0.003 nan 8.290 nan 0.000 0.542 734 T N 0.568 115.104 114.554 -0.030 0.000 2.855 734 T HA 0.093 4.444 4.350 0.002 0.000 0.322 734 T C 2.014 176.682 174.700 -0.054 0.000 1.088 734 T CA 0.488 62.557 62.100 -0.051 0.000 1.104 734 T CB 0.750 69.557 68.868 -0.103 0.000 0.996 734 T HN 0.495 nan 8.240 nan 0.000 0.549 735 T N 1.584 116.128 114.554 -0.017 0.000 2.699 735 T HA -0.161 4.190 4.350 0.002 0.000 0.268 735 T C 1.932 176.632 174.700 0.001 0.000 1.036 735 T CA 1.618 63.723 62.100 0.008 0.000 1.147 735 T CB -0.209 68.667 68.868 0.014 0.000 0.862 735 T HN 0.727 nan 8.240 nan 0.000 0.446 736 E N 0.586 120.766 120.200 -0.032 0.000 2.110 736 E HA -0.179 4.173 4.350 0.002 0.000 0.193 736 E C 2.273 178.833 176.600 -0.067 0.000 0.988 736 E CA 1.017 57.397 56.400 -0.034 0.000 0.804 736 E CB 0.009 29.681 29.700 -0.047 0.000 0.745 736 E HN 0.590 nan 8.360 nan 0.000 0.458 737 Q N -0.403 119.289 119.800 -0.181 0.000 2.049 737 Q HA -0.121 4.220 4.340 0.002 0.000 0.198 737 Q C 2.497 178.428 176.000 -0.116 0.000 0.971 737 Q CA 1.541 57.118 55.803 -0.377 0.000 0.833 737 Q CB -0.054 28.068 28.738 -1.026 0.000 0.896 737 Q HN 0.403 nan 8.270 nan 0.000 0.434 738 C N 1.084 120.373 119.300 -0.018 0.000 2.425 738 C HA -0.108 4.353 4.460 0.002 0.000 0.277 738 C C 2.037 177.061 174.990 0.056 0.000 1.280 738 C CA 0.595 59.692 59.018 0.131 0.000 1.744 738 C CB -0.747 27.052 27.740 0.097 0.000 1.989 738 C HN 0.500 nan 8.230 nan 0.000 0.491 739 D N 0.519 120.968 120.400 0.082 0.000 2.144 739 D HA -0.093 4.548 4.640 0.002 0.000 0.200 739 D C 2.117 178.492 176.300 0.124 0.000 0.978 739 D CA 0.853 54.957 54.000 0.174 0.000 0.833 739 D CB -0.585 40.345 40.800 0.216 0.000 0.961 739 D HN 0.457 nan 8.370 nan 0.000 0.470 740 N N 0.235 118.988 118.700 0.088 0.000 2.142 740 N HA -0.109 4.633 4.740 0.002 0.000 0.186 740 N C 1.843 177.398 175.510 0.074 0.000 1.023 740 N CA 0.367 53.467 53.050 0.083 0.000 0.852 740 N CB -0.008 38.524 38.487 0.075 0.000 0.998 740 N HN 0.111 nan 8.380 nan 0.000 0.424 741 L N 1.211 122.495 121.223 0.101 0.000 2.017 741 L HA -0.115 4.226 4.340 0.002 0.000 0.208 741 L C 2.426 179.270 176.870 -0.044 0.000 1.073 741 L CA 1.650 56.532 54.840 0.069 0.000 0.745 741 L CB -0.955 41.196 42.059 0.153 0.000 0.894 741 L HN 0.168 nan 8.230 nan 0.000 0.432 742 C N -0.283 118.917 119.300 -0.165 0.000 2.457 742 C HA -0.075 4.386 4.460 0.002 0.000 0.278 742 C C 2.326 177.183 174.990 -0.220 0.000 1.309 742 C CA 0.454 59.227 59.018 -0.408 0.000 1.735 742 C CB -1.026 26.016 27.740 -1.164 0.000 1.992 742 C HN 0.571 nan 8.230 nan 0.000 0.493 743 D N 1.177 121.564 120.400 -0.020 0.000 2.133 743 D HA -0.146 4.496 4.640 0.002 0.000 0.195 743 D C 2.104 178.446 176.300 0.069 0.000 0.997 743 D CA 1.375 55.458 54.000 0.139 0.000 0.840 743 D CB -0.306 40.585 40.800 0.152 0.000 0.947 743 D HN 0.552 nan 8.370 nan 0.000 0.452 744 K N 0.108 120.526 120.400 0.030 0.000 2.031 744 K HA 0.014 4.335 4.320 0.002 0.000 0.205 744 K C 2.368 178.974 176.600 0.009 0.000 1.049 744 K CA 0.412 56.712 56.287 0.022 0.000 0.939 744 K CB -0.165 32.344 32.500 0.015 0.000 0.717 744 K HN 0.095 nan 8.250 nan 0.000 0.438 745 L N 0.698 121.911 121.223 -0.018 0.000 2.081 745 L HA -0.222 4.120 4.340 0.002 0.000 0.212 745 L C 2.329 179.203 176.870 0.007 0.000 1.080 745 L CA 0.780 55.608 54.840 -0.020 0.000 0.754 745 L CB -0.351 41.676 42.059 -0.054 0.000 0.893 745 L HN 0.161 nan 8.230 nan 0.000 0.433 746 L N -0.233 121.007 121.223 0.028 0.000 2.201 746 L HA -0.089 4.253 4.340 0.002 0.000 0.212 746 L C 2.548 179.457 176.870 0.066 0.000 1.105 746 L CA 1.478 56.363 54.840 0.075 0.000 0.775 746 L CB -0.550 41.602 42.059 0.154 0.000 0.913 746 L HN 0.150 nan 8.230 nan 0.000 0.440 747 A N -1.251 121.601 122.820 0.053 0.000 2.178 747 A HA 0.012 4.333 4.320 0.002 0.000 0.218 747 A C 1.075 178.678 177.584 0.032 0.000 1.157 747 A CA 1.078 53.142 52.037 0.044 0.000 0.689 747 A CB -0.421 18.602 19.000 0.038 0.000 0.787 747 A HN 0.359 nan 8.150 nan 0.000 0.465 748 L N -1.648 119.591 121.223 0.026 0.000 2.980 748 L HA 0.226 4.567 4.340 0.002 0.000 0.314 748 L C 1.044 177.921 176.870 0.012 0.000 1.303 748 L CA -0.004 54.846 54.840 0.016 0.000 0.785 748 L CB 0.958 43.024 42.059 0.011 0.000 1.190 748 L HN 0.016 nan 8.230 nan 0.000 0.567 749 V N -0.273 119.654 119.914 0.021 0.000 2.626 749 V HA -0.231 3.890 4.120 0.002 0.000 0.252 749 V C 1.585 177.678 176.094 -0.001 0.000 1.067 749 V CA 2.520 64.831 62.300 0.018 0.000 1.081 749 V CB 0.141 31.988 31.823 0.040 0.000 0.686 749 V HN 0.667 nan 8.190 nan 0.000 0.468 750 D N -0.100 120.298 120.400 -0.004 0.000 2.078 750 D HA -0.192 4.449 4.640 0.002 0.000 0.193 750 D C 2.165 178.440 176.300 -0.042 0.000 0.990 750 D CA 1.488 55.473 54.000 -0.025 0.000 0.827 750 D CB -0.271 40.519 40.800 -0.017 0.000 0.975 750 D HN 0.387 nan 8.370 nan 0.000 0.451 751 K N 0.238 120.623 120.400 -0.025 0.000 2.148 751 K HA -0.008 4.313 4.320 0.002 0.000 0.204 751 K C 2.206 178.789 176.600 -0.028 0.000 1.050 751 K CA 0.568 56.839 56.287 -0.026 0.000 0.942 751 K CB -0.134 32.362 32.500 -0.007 0.000 0.724 751 K HN 0.237 nan 8.250 nan 0.000 0.446 752 L N 0.571 121.782 121.223 -0.020 0.000 2.156 752 L HA -0.111 4.230 4.340 0.002 0.000 0.208 752 L C 2.327 179.175 176.870 -0.036 0.000 1.095 752 L CA 1.011 55.840 54.840 -0.017 0.000 0.770 752 L CB -0.637 41.421 42.059 -0.002 0.000 0.914 752 L HN 0.143 nan 8.230 nan 0.000 0.439 753 T N 0.457 114.983 114.554 -0.046 0.000 2.788 753 T HA -0.105 4.247 4.350 0.002 0.000 0.268 753 T C 1.722 176.369 174.700 -0.088 0.000 1.044 753 T CA 1.125 63.188 62.100 -0.062 0.000 1.139 753 T CB -0.122 68.708 68.868 -0.063 0.000 0.867 753 T HN 0.218 nan 8.240 nan 0.000 0.454 754 L N 0.646 121.784 121.223 -0.141 0.000 2.591 754 L HA 0.263 4.604 4.340 0.002 0.000 0.228 754 L C 0.439 177.342 176.870 0.056 0.000 1.133 754 L CA -0.086 54.621 54.840 -0.222 0.000 0.880 754 L CB -0.192 41.632 42.059 -0.391 0.000 1.033 754 L HN 0.142 nan 8.230 nan 0.000 0.450 755 D N -0.321 120.036 120.400 -0.071 0.000 2.175 755 D HA 0.195 4.836 4.640 0.002 0.000 0.248 755 D C -1.633 174.284 176.300 -0.637 0.000 1.047 755 D CA -1.982 51.893 54.000 -0.209 0.000 0.883 755 D CB 1.920 42.660 40.800 -0.099 0.000 1.180 755 D HN -0.256 nan 8.370 nan 0.000 0.438 756 P HA -0.111 nan 4.420 nan 0.000 0.217 756 P C 0.128 176.723 177.300 -1.175 0.000 1.148 756 P CA 1.307 63.328 63.100 -1.797 0.000 0.834 756 P CB 0.104 30.941 31.700 -1.438 0.000 0.783 757 F N -2.599 117.203 119.950 -0.247 0.000 2.577 757 F HA 0.337 4.865 4.527 0.002 0.000 0.276 757 F C 2.517 178.332 175.800 0.025 0.000 1.032 757 F CA 0.482 58.453 58.000 -0.048 0.000 1.297 757 F CB -1.404 37.518 39.000 -0.131 0.000 1.061 757 F HN -0.199 nan 8.300 nan 0.000 0.680 758 G N 1.385 110.252 108.800 0.112 0.000 2.469 758 G HA2 -0.384 3.577 3.960 0.002 0.000 0.220 758 G HA3 -0.384 3.577 3.960 0.002 0.000 0.220 758 G C 1.310 176.230 174.900 0.033 0.000 1.136 758 G CA 1.526 46.661 45.100 0.059 0.000 0.759 758 G HN 0.547 nan 8.290 nan 0.000 0.562 759 N N -0.896 117.784 118.700 -0.033 0.000 2.205 759 N HA -0.187 4.554 4.740 0.002 0.000 0.186 759 N C 1.837 177.297 175.510 -0.084 0.000 1.015 759 N CA 1.406 54.406 53.050 -0.084 0.000 0.862 759 N CB -0.562 37.837 38.487 -0.147 0.000 0.986 759 N HN 0.432 nan 8.380 nan 0.000 0.429 760 Y N 0.224 120.514 120.300 -0.017 0.000 2.263 760 Y HA -0.001 4.550 4.550 0.001 0.000 0.292 760 Y C 2.366 178.285 175.900 0.033 0.000 1.130 760 Y CA 0.789 58.894 58.100 0.008 0.000 1.179 760 Y CB -0.103 38.353 38.460 -0.007 0.000 0.998 760 Y HN -0.006 nan 8.280 nan 0.000 0.532 761 V N -1.326 118.686 119.914 0.164 0.000 2.358 761 V HA -0.248 3.873 4.120 0.002 0.000 0.246 761 V C 2.183 178.345 176.094 0.113 0.000 1.047 761 V CA 1.456 63.825 62.300 0.114 0.000 1.035 761 V CB -0.886 30.971 31.823 0.057 0.000 0.658 761 V HN 0.206 nan 8.190 nan 0.000 0.452 762 V N -0.045 119.911 119.914 0.070 0.000 2.287 762 V HA -0.341 3.780 4.120 0.002 0.000 0.248 762 V C 2.531 178.665 176.094 0.066 0.000 1.053 762 V CA 2.218 64.548 62.300 0.050 0.000 1.027 762 V CB -0.814 31.021 31.823 0.019 0.000 0.646 762 V HN 0.595 nan 8.190 nan 0.000 0.447 763 Q N -1.458 118.381 119.800 0.065 0.000 2.124 763 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 763 Q C 2.214 178.294 176.000 0.133 0.000 0.977 763 Q CA 2.074 57.921 55.803 0.073 0.000 0.850 763 Q CB -0.315 28.449 28.738 0.043 0.000 0.901 763 Q HN 0.725 nan 8.270 nan 0.000 0.429 764 Y N 1.302 121.622 120.300 0.032 0.000 2.145 764 Y HA -0.213 4.338 4.550 0.002 0.000 0.286 764 Y C 1.983 177.891 175.900 0.013 0.000 1.145 764 Y CA 1.121 59.238 58.100 0.028 0.000 1.148 764 Y CB -0.237 38.239 38.460 0.028 0.000 0.981 764 Y HN 0.018 nan 8.280 nan 0.000 0.507 765 I N -0.295 120.320 120.570 0.076 0.000 2.145 765 I HA -0.411 3.760 4.170 0.002 0.000 0.244 765 I C 2.292 178.394 176.117 -0.025 0.000 1.075 765 I CA 1.937 63.234 61.300 -0.004 0.000 1.332 765 I CB -0.586 37.425 38.000 0.019 0.000 1.033 765 I HN 0.197 nan 8.210 nan 0.000 0.410 766 I N 0.051 120.629 120.570 0.013 0.000 2.208 766 I HA -0.288 3.883 4.170 0.002 0.000 0.245 766 I C 2.561 178.665 176.117 -0.022 0.000 1.097 766 I CA 1.602 62.918 61.300 0.026 0.000 1.363 766 I CB -0.632 37.393 38.000 0.041 0.000 1.051 766 I HN 0.256 nan 8.210 nan 0.000 0.413 767 T N 0.747 115.248 114.554 -0.089 0.000 2.746 767 T HA -0.152 4.199 4.350 0.002 0.000 0.267 767 T C 1.901 176.470 174.700 -0.218 0.000 1.039 767 T CA 1.214 63.231 62.100 -0.139 0.000 1.142 767 T CB -0.068 68.689 68.868 -0.186 0.000 0.866 767 T HN 0.293 nan 8.240 nan 0.000 0.444 768 K N 0.862 121.062 120.400 -0.334 0.000 2.167 768 K HA 0.020 4.341 4.320 0.002 0.000 0.203 768 K C 2.295 178.765 176.600 -0.217 0.000 1.052 768 K CA 0.808 56.907 56.287 -0.313 0.000 0.956 768 K CB -0.057 32.221 32.500 -0.369 0.000 0.735 768 K HN 0.495 nan 8.250 nan 0.000 0.451 769 E N 1.012 121.094 120.200 -0.196 0.000 2.072 769 E HA -0.124 4.227 4.350 0.002 0.000 0.191 769 E C 2.093 178.399 176.600 -0.490 0.000 0.985 769 E CA 0.907 57.125 56.400 -0.303 0.000 0.801 769 E CB -0.092 29.482 29.700 -0.211 0.000 0.750 769 E HN 0.254 nan 8.360 nan 0.000 0.452 770 A N 1.464 124.153 122.820 -0.218 0.000 1.972 770 A HA -0.256 4.065 4.320 0.002 0.000 0.219 770 A C 1.998 179.520 177.584 -0.104 0.000 1.169 770 A CA 1.561 53.571 52.037 -0.045 0.000 0.635 770 A CB -0.426 18.656 19.000 0.137 0.000 0.810 770 A HN 0.210 nan 8.150 nan 0.000 0.446 771 E N -0.071 120.051 120.200 -0.130 0.000 2.051 771 E HA -0.193 4.158 4.350 0.002 0.000 0.192 771 E C 1.740 178.270 176.600 -0.117 0.000 0.991 771 E CA 1.536 57.873 56.400 -0.105 0.000 0.799 771 E CB -0.056 29.570 29.700 -0.123 0.000 0.748 771 E HN 0.654 nan 8.360 nan 0.000 0.449 772 K N -0.200 120.097 120.400 -0.171 0.000 2.418 772 K HA 0.056 4.377 4.320 0.002 0.000 0.195 772 K C 0.200 176.691 176.600 -0.183 0.000 1.035 772 K CA 0.631 56.825 56.287 -0.156 0.000 1.003 772 K CB 0.040 32.447 32.500 -0.156 0.000 0.793 772 K HN 0.161 nan 8.250 nan 0.000 0.494 773 N N 0.853 119.385 118.700 -0.280 0.000 2.741 773 N HA -0.190 4.551 4.740 0.002 0.000 0.250 773 N C -0.892 174.416 175.510 -0.336 0.000 1.115 773 N CA 0.617 53.514 53.050 -0.256 0.000 0.724 773 N CB -0.603 37.862 38.487 -0.036 0.000 1.090 773 N HN 0.138 nan 8.380 nan 0.000 0.558 774 K N 1.035 121.092 120.400 -0.571 0.000 2.579 774 K HA 0.337 4.659 4.320 0.002 0.000 0.250 774 K C -1.690 174.657 176.600 -0.422 0.000 0.952 774 K CA -0.547 55.543 56.287 -0.327 0.000 0.857 774 K CB 0.760 33.168 32.500 -0.153 0.000 1.123 774 K HN 0.037 nan 8.250 nan 0.000 0.433 775 Y N 2.553 122.864 120.300 0.018 0.000 2.328 775 Y HA 0.202 4.753 4.550 0.002 0.000 0.337 775 Y C 0.464 176.394 175.900 0.050 0.000 0.966 775 Y CA -0.560 57.532 58.100 -0.014 0.000 1.136 775 Y CB 1.630 40.014 38.460 -0.127 0.000 1.170 775 Y HN 0.702 nan 8.280 nan 0.000 0.470 776 D N 1.185 121.660 120.400 0.125 0.000 3.163 776 D HA -0.050 4.591 4.640 0.002 0.000 0.228 776 D C 1.173 177.425 176.300 -0.081 0.000 1.521 776 D CA 0.556 54.545 54.000 -0.018 0.000 1.334 776 D CB -0.319 40.377 40.800 -0.173 0.000 1.126 776 D HN 0.462 nan 8.370 nan 0.000 0.304 777 Y N 0.991 121.335 120.300 0.073 0.000 2.509 777 Y HA 0.054 4.605 4.550 0.002 0.000 0.293 777 Y C 2.409 178.342 175.900 0.054 0.000 1.133 777 Y CA 1.262 59.401 58.100 0.064 0.000 1.283 777 Y CB -0.436 38.052 38.460 0.048 0.000 1.001 777 Y HN 0.044 nan 8.280 nan 0.000 0.555 778 T N -1.078 113.568 114.554 0.153 0.000 2.720 778 T HA -0.237 4.115 4.350 0.002 0.000 0.268 778 T C 1.320 176.011 174.700 -0.016 0.000 1.037 778 T CA 2.142 64.268 62.100 0.043 0.000 1.144 778 T CB -0.383 68.497 68.868 0.021 0.000 0.864 778 T HN 0.552 nan 8.240 nan 0.000 0.444 779 H N 0.556 119.681 119.070 0.091 0.000 2.395 779 H HA 0.119 4.676 4.556 0.002 0.000 0.299 779 H C 2.405 177.777 175.328 0.073 0.000 1.070 779 H CA 0.872 56.952 56.048 0.053 0.000 1.356 779 H CB 0.150 29.920 29.762 0.014 0.000 1.401 779 H HN 0.276 nan 8.280 nan 0.000 0.524 780 K N 0.358 120.865 120.400 0.179 0.000 2.097 780 K HA -0.085 4.236 4.320 0.002 0.000 0.205 780 K C 1.918 178.630 176.600 0.185 0.000 1.050 780 K CA 1.190 57.567 56.287 0.149 0.000 0.938 780 K CB 0.045 32.607 32.500 0.104 0.000 0.718 780 K HN 0.223 nan 8.250 nan 0.000 0.442 781 I N 0.702 121.371 120.570 0.166 0.000 2.113 781 I HA -0.290 3.881 4.170 0.002 0.000 0.238 781 I C 2.234 178.417 176.117 0.109 0.000 1.070 781 I CA 1.151 62.526 61.300 0.126 0.000 1.332 781 I CB -0.341 37.719 38.000 0.101 0.000 1.044 781 I HN -0.096 nan 8.210 nan 0.000 0.402 782 V N 0.432 120.410 119.914 0.107 0.000 2.324 782 V HA -0.369 3.753 4.120 0.002 0.000 0.250 782 V C 2.482 178.640 176.094 0.106 0.000 1.060 782 V CA 2.468 64.821 62.300 0.088 0.000 1.042 782 V CB -1.035 30.838 31.823 0.083 0.000 0.650 782 V HN 0.508 nan 8.190 nan 0.000 0.450 783 H N -0.007 119.100 119.070 0.061 0.000 2.290 783 H HA -0.158 4.400 4.556 0.002 0.000 0.298 783 H C 2.062 177.411 175.328 0.034 0.000 1.087 783 H CA 2.163 58.238 56.048 0.045 0.000 1.291 783 H CB -0.202 29.587 29.762 0.046 0.000 1.369 783 H HN 0.331 nan 8.280 nan 0.000 0.492 784 L N -0.418 120.850 121.223 0.075 0.000 2.093 784 L HA -0.123 4.219 4.340 0.002 0.000 0.208 784 L C 2.343 179.194 176.870 -0.032 0.000 1.085 784 L CA 0.853 55.698 54.840 0.010 0.000 0.755 784 L CB -0.204 41.904 42.059 0.082 0.000 0.904 784 L HN 0.346 nan 8.230 nan 0.000 0.435 785 L N -0.721 120.497 121.223 -0.008 0.000 2.168 785 L HA -0.103 4.238 4.340 0.002 0.000 0.203 785 L C 2.561 179.414 176.870 -0.027 0.000 1.078 785 L CA 0.615 55.446 54.840 -0.014 0.000 0.780 785 L CB -0.379 41.681 42.059 0.001 0.000 0.939 785 L HN 0.179 nan 8.230 nan 0.000 0.451 786 K N 0.883 121.266 120.400 -0.029 0.000 2.089 786 K HA -0.194 4.128 4.320 0.002 0.000 0.210 786 K C -0.653 175.926 176.600 -0.034 0.000 1.048 786 K CA 1.700 57.973 56.287 -0.024 0.000 0.926 786 K CB -0.761 31.729 32.500 -0.017 0.000 0.714 786 K HN 0.139 nan 8.250 nan 0.000 0.448 787 P HA -0.143 nan 4.420 nan 0.000 0.222 787 P C -0.124 177.157 177.300 -0.031 0.000 1.142 787 P CA 1.264 64.333 63.100 -0.052 0.000 0.788 787 P CB 0.080 31.733 31.700 -0.078 0.000 0.767 788 R N -1.413 119.070 120.500 -0.027 0.000 2.633 788 R HA 0.385 4.726 4.340 0.002 0.000 0.348 788 R C 1.548 177.843 176.300 -0.007 0.000 1.100 788 R CA -0.014 56.076 56.100 -0.016 0.000 1.068 788 R CB 0.059 30.347 30.300 -0.020 0.000 1.351 788 R HN 0.076 nan 8.270 nan 0.000 0.575 789 A N 1.790 124.607 122.820 -0.005 0.000 1.884 789 A HA -0.204 4.117 4.320 0.002 0.000 0.219 789 A C 1.948 179.539 177.584 0.013 0.000 1.197 789 A CA 1.356 53.395 52.037 0.004 0.000 0.637 789 A CB -0.196 18.807 19.000 0.005 0.000 0.827 789 A HN 0.132 nan 8.150 nan 0.000 0.450 790 I N -0.098 120.480 120.570 0.012 0.000 2.133 790 I HA -0.226 3.945 4.170 0.002 0.000 0.238 790 I C 2.519 178.653 176.117 0.029 0.000 1.074 790 I CA 1.839 63.151 61.300 0.019 0.000 1.342 790 I CB -1.726 36.282 38.000 0.013 0.000 1.053 790 I HN 0.670 nan 8.210 nan 0.000 0.404 791 E N 1.492 121.706 120.200 0.023 0.000 2.114 791 E HA -0.248 4.103 4.350 0.002 0.000 0.199 791 E C 2.319 178.949 176.600 0.050 0.000 1.008 791 E CA 1.612 58.032 56.400 0.033 0.000 0.810 791 E CB -0.147 29.564 29.700 0.019 0.000 0.739 791 E HN 0.498 nan 8.360 nan 0.000 0.456 792 L N 0.355 121.595 121.223 0.029 0.000 2.179 792 L HA -0.053 4.288 4.340 0.002 0.000 0.208 792 L C 2.646 179.553 176.870 0.062 0.000 1.096 792 L CA 0.697 55.553 54.840 0.026 0.000 0.779 792 L CB -0.140 41.911 42.059 -0.013 0.000 0.922 792 L HN 0.066 nan 8.230 nan 0.000 0.443 793 S N 0.608 116.341 115.700 0.056 0.000 2.419 793 S HA -0.063 4.408 4.470 0.002 0.000 0.233 793 S C 1.640 176.306 174.600 0.109 0.000 1.016 793 S CA 1.106 59.348 58.200 0.070 0.000 0.974 793 S CB -0.174 63.059 63.200 0.054 0.000 0.786 793 S HN 0.536 nan 8.310 nan 0.000 0.492 794 I N -1.608 119.031 120.570 0.116 0.000 3.904 794 I HA 0.316 4.487 4.170 0.002 0.000 0.333 794 I C 0.398 176.631 176.117 0.193 0.000 1.361 794 I CA -0.304 61.086 61.300 0.149 0.000 1.116 794 I CB -0.110 37.941 38.000 0.085 0.000 1.028 794 I HN 0.113 nan 8.210 nan 0.000 0.398 795 H N 2.800 121.888 119.070 0.030 0.000 2.467 795 H HA 0.218 4.775 4.556 0.002 0.000 0.331 795 H C 0.592 175.697 175.328 -0.372 0.000 1.120 795 H CA -0.108 55.892 56.048 -0.080 0.000 1.270 795 H CB 2.186 31.910 29.762 -0.063 0.000 1.466 795 H HN 0.156 nan 8.280 nan 0.000 0.504 796 K N 2.943 122.723 120.400 -1.033 0.000 2.063 796 K HA -0.144 4.177 4.320 0.002 0.000 0.208 796 K C 0.867 176.784 176.600 -1.138 0.000 1.048 796 K CA 1.830 57.076 56.287 -1.734 0.000 0.928 796 K CB 0.102 31.606 32.500 -1.659 0.000 0.713 796 K HN 0.384 nan 8.250 nan 0.000 0.442 797 F N -0.698 119.147 119.950 -0.176 0.000 2.343 797 F HA 0.240 4.768 4.527 0.002 0.000 0.286 797 F C 2.432 178.186 175.800 -0.077 0.000 1.057 797 F CA 0.616 58.547 58.000 -0.115 0.000 1.365 797 F CB -1.026 37.938 39.000 -0.060 0.000 1.114 797 F HN 0.086 nan 8.300 nan 0.000 0.545 798 G N 0.065 108.990 108.800 0.209 0.000 2.475 798 G HA2 -0.295 3.666 3.960 0.002 0.000 0.220 798 G HA3 -0.295 3.666 3.960 0.002 0.000 0.220 798 G C 1.764 176.665 174.900 0.003 0.000 1.125 798 G CA 1.394 46.501 45.100 0.013 0.000 0.755 798 G HN 0.438 nan 8.290 nan 0.000 0.565 799 S N 0.617 116.318 115.700 0.001 0.000 2.442 799 S HA -0.095 4.376 4.470 0.002 0.000 0.236 799 S C 1.910 176.496 174.600 -0.023 0.000 1.007 799 S CA 1.452 59.652 58.200 0.001 0.000 0.965 799 S CB -0.448 62.762 63.200 0.015 0.000 0.773 799 S HN 0.528 nan 8.310 nan 0.000 0.504 800 N N 0.981 119.642 118.700 -0.065 0.000 2.270 800 N HA 0.048 4.789 4.740 0.002 0.000 0.181 800 N C 1.545 177.013 175.510 -0.069 0.000 1.016 800 N CA 1.060 54.056 53.050 -0.089 0.000 0.870 800 N CB -0.247 38.142 38.487 -0.163 0.000 0.979 800 N HN 0.223 nan 8.380 nan 0.000 0.431 801 V N 1.408 121.287 119.914 -0.058 0.000 2.307 801 V HA -0.177 3.944 4.120 0.002 0.000 0.245 801 V C 2.074 178.160 176.094 -0.013 0.000 1.045 801 V CA 1.147 63.425 62.300 -0.037 0.000 1.024 801 V CB -0.425 31.378 31.823 -0.033 0.000 0.651 801 V HN 0.311 nan 8.190 nan 0.000 0.449 802 I N 0.071 120.637 120.570 -0.006 0.000 2.208 802 I HA -0.234 3.937 4.170 0.002 0.000 0.245 802 I C 2.496 178.622 176.117 0.015 0.000 1.097 802 I CA 1.680 62.985 61.300 0.008 0.000 1.363 802 I CB -1.194 36.816 38.000 0.017 0.000 1.051 802 I HN 0.469 nan 8.210 nan 0.000 0.413 803 E N 0.441 120.649 120.200 0.013 0.000 2.150 803 E HA -0.245 4.106 4.350 0.002 0.000 0.193 803 E C 2.084 178.694 176.600 0.016 0.000 0.985 803 E CA 0.870 57.284 56.400 0.023 0.000 0.814 803 E CB 0.109 29.823 29.700 0.024 0.000 0.752 803 E HN 0.219 nan 8.360 nan 0.000 0.466 804 K N 1.268 121.670 120.400 0.004 0.000 2.025 804 K HA -0.096 4.226 4.320 0.002 0.000 0.207 804 K C 1.755 178.362 176.600 0.012 0.000 1.049 804 K CA 1.053 57.345 56.287 0.008 0.000 0.933 804 K CB -0.311 32.191 32.500 0.002 0.000 0.714 804 K HN 0.042 nan 8.250 nan 0.000 0.438 805 I N 0.714 121.290 120.570 0.009 0.000 2.151 805 I HA -0.320 3.851 4.170 0.002 0.000 0.243 805 I C 2.162 178.284 176.117 0.007 0.000 1.080 805 I CA 1.271 62.575 61.300 0.006 0.000 1.339 805 I CB -0.290 37.714 38.000 0.008 0.000 1.039 805 I HN 0.149 nan 8.210 nan 0.000 0.409 806 L N 0.353 121.586 121.223 0.017 0.000 2.079 806 L HA -0.220 4.121 4.340 0.002 0.000 0.210 806 L C 2.025 178.910 176.870 0.024 0.000 1.081 806 L CA 1.547 56.402 54.840 0.024 0.000 0.752 806 L CB -0.488 41.592 42.059 0.036 0.000 0.896 806 L HN 0.224 nan 8.230 nan 0.000 0.433 807 K N -0.816 119.599 120.400 0.025 0.000 2.522 807 K HA 0.040 4.361 4.320 0.002 0.000 0.194 807 K C -0.026 176.586 176.600 0.021 0.000 1.026 807 K CA 0.152 56.456 56.287 0.028 0.000 1.119 807 K CB 0.072 32.591 32.500 0.032 0.000 0.856 807 K HN 0.107 nan 8.250 nan 0.000 0.513 808 T N 0.735 115.293 114.554 0.007 0.000 2.893 808 T HA 0.254 4.606 4.350 0.002 0.000 0.324 808 T C 0.943 175.617 174.700 -0.044 0.000 1.082 808 T CA -0.449 61.647 62.100 -0.008 0.000 0.983 808 T CB 1.516 70.377 68.868 -0.013 0.000 1.005 808 T HN 0.139 nan 8.240 nan 0.000 0.475 809 A N 3.416 126.215 122.820 -0.036 0.000 1.986 809 A HA -0.097 4.224 4.320 0.002 0.000 0.220 809 A C 1.972 179.505 177.584 -0.085 0.000 1.171 809 A CA 1.623 53.635 52.037 -0.042 0.000 0.640 809 A CB -0.728 18.261 19.000 -0.019 0.000 0.811 809 A HN 0.918 nan 8.150 nan 0.000 0.451 810 I N -2.165 118.295 120.570 -0.183 0.000 3.291 810 I HA 0.020 4.191 4.170 0.002 0.000 0.279 810 I C 1.230 177.265 176.117 -0.137 0.000 1.294 810 I CA 1.173 62.340 61.300 -0.222 0.000 1.428 810 I CB 0.052 37.756 38.000 -0.493 0.000 1.070 810 I HN 0.114 nan 8.210 nan 0.000 0.478 811 V N -4.326 115.517 119.914 -0.117 0.000 3.398 811 V HA 0.299 4.420 4.120 0.002 0.000 0.298 811 V C 1.874 177.958 176.094 -0.017 0.000 1.496 811 V CA 0.408 62.679 62.300 -0.049 0.000 1.044 811 V CB -0.404 31.378 31.823 -0.068 0.000 0.880 811 V HN 0.300 nan 8.190 nan 0.000 0.443 812 S N 1.637 117.324 115.700 -0.021 0.000 2.365 812 S HA -0.263 4.208 4.470 0.002 0.000 0.221 812 S C 1.892 176.502 174.600 0.017 0.000 1.037 812 S CA 2.664 60.866 58.200 0.002 0.000 1.060 812 S CB -0.260 62.943 63.200 0.005 0.000 0.974 812 S HN 0.778 nan 8.310 nan 0.000 0.427 813 E N 0.801 121.011 120.200 0.017 0.000 2.070 813 E HA -0.133 4.218 4.350 0.002 0.000 0.197 813 E C -0.544 176.074 176.600 0.029 0.000 1.004 813 E CA 1.703 58.120 56.400 0.029 0.000 0.805 813 E CB -0.980 28.735 29.700 0.023 0.000 0.744 813 E HN 0.472 nan 8.360 nan 0.000 0.451 814 P HA -0.206 nan 4.420 nan 0.000 0.216 814 P C 1.405 178.721 177.300 0.026 0.000 1.150 814 P CA 1.323 64.439 63.100 0.026 0.000 0.843 814 P CB 0.025 31.744 31.700 0.031 0.000 0.787 815 M N -1.460 118.155 119.600 0.025 0.000 2.236 815 M HA -0.000 4.481 4.480 0.002 0.000 0.266 815 M C 1.843 178.158 176.300 0.026 0.000 1.070 815 M CA 1.608 56.922 55.300 0.023 0.000 1.137 815 M CB -1.004 31.609 32.600 0.021 0.000 1.378 815 M HN -0.227 nan 8.290 nan 0.000 0.426 816 I N -0.269 120.321 120.570 0.032 0.000 2.226 816 I HA -0.267 3.904 4.170 0.002 0.000 0.245 816 I C 2.153 178.292 176.117 0.037 0.000 1.100 816 I CA 0.875 62.197 61.300 0.037 0.000 1.374 816 I CB -0.674 37.356 38.000 0.050 0.000 1.057 816 I HN 0.325 nan 8.210 nan 0.000 0.413 817 L N 1.164 122.412 121.223 0.042 0.000 2.127 817 L HA -0.226 4.115 4.340 0.002 0.000 0.211 817 L C 2.382 179.270 176.870 0.030 0.000 1.089 817 L CA 1.883 56.750 54.840 0.044 0.000 0.757 817 L CB -0.641 41.443 42.059 0.042 0.000 0.899 817 L HN 0.195 nan 8.230 nan 0.000 0.434 818 E N -0.200 120.014 120.200 0.023 0.000 2.106 818 E HA -0.184 4.167 4.350 0.002 0.000 0.192 818 E C 2.071 178.678 176.600 0.012 0.000 0.984 818 E CA 1.587 57.995 56.400 0.014 0.000 0.806 818 E CB -0.303 29.402 29.700 0.009 0.000 0.750 818 E HN 0.593 nan 8.360 nan 0.000 0.458 819 I N 0.152 120.730 120.570 0.015 0.000 2.113 819 I HA -0.293 3.878 4.170 0.002 0.000 0.238 819 I C 2.358 178.479 176.117 0.007 0.000 1.070 819 I CA 1.100 62.406 61.300 0.010 0.000 1.332 819 I CB -0.431 37.575 38.000 0.011 0.000 1.044 819 I HN 0.147 nan 8.210 nan 0.000 0.402 820 L N 0.534 121.763 121.223 0.011 0.000 1.971 820 L HA -0.282 4.059 4.340 0.002 0.000 0.215 820 L C 2.460 179.337 176.870 0.013 0.000 1.072 820 L CA 1.795 56.641 54.840 0.009 0.000 0.758 820 L CB -0.995 41.078 42.059 0.022 0.000 0.889 820 L HN 0.367 nan 8.230 nan 0.000 0.433 821 N N 0.571 119.283 118.700 0.020 0.000 2.004 821 N HA -0.210 4.531 4.740 0.002 0.000 0.196 821 N C 1.447 176.963 175.510 0.009 0.000 1.064 821 N CA 2.054 55.114 53.050 0.018 0.000 0.855 821 N CB -0.244 38.254 38.487 0.019 0.000 1.056 821 N HN 0.185 nan 8.380 nan 0.000 0.423 822 N N -0.875 117.829 118.700 0.006 0.000 2.353 822 N HA 0.139 4.880 4.740 0.002 0.000 0.185 822 N C 1.214 176.725 175.510 0.001 0.000 1.098 822 N CA 0.565 53.617 53.050 0.002 0.000 0.872 822 N CB 0.148 38.635 38.487 -0.001 0.000 0.970 822 N HN 0.431 nan 8.380 nan 0.000 0.467 823 G N -0.033 108.768 108.800 0.002 0.000 2.437 823 G HA2 0.284 4.245 3.960 0.002 0.000 0.212 823 G HA3 0.284 4.245 3.960 0.002 0.000 0.212 823 G C 0.792 175.690 174.900 -0.003 0.000 1.174 823 G CA 0.576 45.676 45.100 -0.000 0.000 0.811 823 G HN 0.490 nan 8.290 nan 0.000 0.537 824 G N 0.083 108.881 108.800 -0.004 0.000 2.749 824 G HA2 -0.312 3.649 3.960 0.002 0.000 0.242 824 G HA3 -0.312 3.649 3.960 0.002 0.000 0.242 824 G C 0.659 175.551 174.900 -0.014 0.000 1.364 824 G CA 0.597 45.693 45.100 -0.008 0.000 0.888 824 G HN 0.525 nan 8.290 nan 0.000 0.566 825 E N -0.986 119.204 120.200 -0.017 0.000 2.118 825 E HA -0.149 4.202 4.350 0.002 0.000 0.195 825 E C 2.602 179.192 176.600 -0.018 0.000 0.992 825 E CA 2.302 58.689 56.400 -0.021 0.000 0.804 825 E CB -0.355 29.332 29.700 -0.022 0.000 0.741 825 E HN 0.610 nan 8.360 nan 0.000 0.458 826 T N -0.281 114.265 114.554 -0.013 0.000 2.580 826 T HA -0.172 4.179 4.350 0.002 0.000 0.265 826 T C 1.787 176.481 174.700 -0.009 0.000 1.063 826 T CA 1.469 63.563 62.100 -0.010 0.000 1.170 826 T CB -0.868 67.996 68.868 -0.007 0.000 0.863 826 T HN 0.441 nan 8.240 nan 0.000 0.418 827 G N 0.830 109.625 108.800 -0.007 0.000 2.448 827 G HA2 -0.094 3.867 3.960 0.002 0.000 0.219 827 G HA3 -0.094 3.867 3.960 0.002 0.000 0.219 827 G C 1.512 176.408 174.900 -0.007 0.000 1.127 827 G CA 0.397 45.494 45.100 -0.004 0.000 0.766 827 G HN 0.528 nan 8.290 nan 0.000 0.552 828 I N 0.060 120.623 120.570 -0.013 0.000 2.546 828 I HA -0.106 4.065 4.170 0.002 0.000 0.255 828 I C 2.693 178.799 176.117 -0.019 0.000 1.163 828 I CA 0.997 62.287 61.300 -0.018 0.000 1.457 828 I CB -0.097 37.886 38.000 -0.028 0.000 1.092 828 I HN 0.192 nan 8.210 nan 0.000 0.434 829 Q N 1.468 121.257 119.800 -0.018 0.000 2.020 829 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 829 Q C 2.241 178.233 176.000 -0.014 0.000 0.982 829 Q CA 2.513 58.306 55.803 -0.017 0.000 0.838 829 Q CB -0.263 28.465 28.738 -0.016 0.000 0.899 829 Q HN 0.370 nan 8.270 nan 0.000 0.423 830 S N 0.266 115.959 115.700 -0.012 0.000 2.372 830 S HA -0.193 4.278 4.470 0.002 0.000 0.227 830 S C 1.735 176.326 174.600 -0.015 0.000 1.044 830 S CA 1.424 59.617 58.200 -0.011 0.000 1.050 830 S CB -0.494 62.704 63.200 -0.004 0.000 0.901 830 S HN 0.295 nan 8.310 nan 0.000 0.447 831 L N 0.846 122.063 121.223 -0.010 0.000 2.017 831 L HA -0.014 4.327 4.340 0.002 0.000 0.208 831 L C 2.226 179.081 176.870 -0.025 0.000 1.073 831 L CA 1.212 56.045 54.840 -0.011 0.000 0.745 831 L CB -1.040 41.017 42.059 -0.003 0.000 0.894 831 L HN 0.253 nan 8.230 nan 0.000 0.432 832 L N -0.284 120.930 121.223 -0.015 0.000 2.043 832 L HA -0.244 4.097 4.340 0.002 0.000 0.212 832 L C 1.975 178.863 176.870 0.029 0.000 1.075 832 L CA 1.861 56.705 54.840 0.006 0.000 0.752 832 L CB -0.672 41.387 42.059 -0.000 0.000 0.891 832 L HN 0.379 nan 8.230 nan 0.000 0.432 833 N N -0.860 117.836 118.700 -0.006 0.000 2.299 833 N HA -0.013 4.728 4.740 0.002 0.000 0.187 833 N C 0.054 175.492 175.510 -0.120 0.000 1.099 833 N CA 0.182 53.226 53.050 -0.010 0.000 0.867 833 N CB -0.097 38.387 38.487 -0.005 0.000 0.974 833 N HN 0.472 nan 8.380 nan 0.000 0.477 834 D N -0.110 120.203 120.400 -0.145 0.000 2.264 834 D HA 0.153 4.794 4.640 0.002 0.000 0.249 834 D C 0.607 176.716 176.300 -0.318 0.000 1.070 834 D CA -0.101 53.789 54.000 -0.183 0.000 0.912 834 D CB 1.499 42.247 40.800 -0.087 0.000 1.193 834 D HN -0.072 nan 8.370 nan 0.000 0.427 835 S N 2.431 117.868 115.700 -0.438 0.000 2.387 835 S HA -0.211 4.260 4.470 0.002 0.000 0.230 835 S C 1.254 175.531 174.600 -0.537 0.000 1.035 835 S CA 1.410 59.223 58.200 -0.645 0.000 1.014 835 S CB -0.209 62.381 63.200 -1.018 0.000 0.836 835 S HN 0.598 nan 8.310 nan 0.000 0.466 836 Y N 0.329 120.630 120.300 0.002 0.000 2.609 836 Y HA 0.383 4.934 4.550 0.002 0.000 0.281 836 Y C 2.683 178.639 175.900 0.094 0.000 1.132 836 Y CA -0.361 57.803 58.100 0.107 0.000 1.264 836 Y CB -1.240 37.215 38.460 -0.008 0.000 1.325 836 Y HN 0.216 nan 8.280 nan 0.000 0.514 837 G N 1.581 110.466 108.800 0.141 0.000 2.545 837 G HA2 -0.433 3.528 3.960 0.002 0.000 0.222 837 G HA3 -0.433 3.528 3.960 0.002 0.000 0.222 837 G C 1.327 176.244 174.900 0.028 0.000 1.126 837 G CA 1.800 46.944 45.100 0.072 0.000 0.754 837 G HN 0.651 nan 8.290 nan 0.000 0.583 838 N N -1.208 117.456 118.700 -0.060 0.000 2.270 838 N HA -0.096 4.645 4.740 0.002 0.000 0.181 838 N C 1.869 177.309 175.510 -0.117 0.000 1.016 838 N CA 1.107 54.081 53.050 -0.125 0.000 0.870 838 N CB -0.526 37.820 38.487 -0.235 0.000 0.979 838 N HN 0.387 nan 8.380 nan 0.000 0.431 839 Y N 0.536 120.840 120.300 0.006 0.000 2.224 839 Y HA -0.065 4.486 4.550 0.001 0.000 0.289 839 Y C 2.443 178.360 175.900 0.029 0.000 1.146 839 Y CA 0.878 58.994 58.100 0.026 0.000 1.182 839 Y CB -0.439 38.044 38.460 0.038 0.000 0.983 839 Y HN -0.028 nan 8.280 nan 0.000 0.524 840 V N -0.254 119.770 119.914 0.183 0.000 2.287 840 V HA -0.299 3.822 4.120 0.002 0.000 0.248 840 V C 2.324 178.459 176.094 0.069 0.000 1.053 840 V CA 1.764 64.129 62.300 0.108 0.000 1.027 840 V CB -0.864 31.011 31.823 0.086 0.000 0.646 840 V HN 0.339 nan 8.190 nan 0.000 0.447 841 L N -0.131 121.117 121.223 0.042 0.000 2.079 841 L HA -0.216 4.125 4.340 0.002 0.000 0.210 841 L C 2.436 179.316 176.870 0.018 0.000 1.081 841 L CA 1.923 56.771 54.840 0.014 0.000 0.752 841 L CB -0.756 41.297 42.059 -0.010 0.000 0.896 841 L HN 0.373 nan 8.230 nan 0.000 0.433 842 Q N -1.497 118.319 119.800 0.026 0.000 2.079 842 Q HA -0.165 4.176 4.340 0.002 0.000 0.200 842 Q C 1.938 177.978 176.000 0.067 0.000 0.974 842 Q CA 2.150 57.973 55.803 0.034 0.000 0.840 842 Q CB -0.205 28.555 28.738 0.036 0.000 0.898 842 Q HN 0.546 nan 8.270 nan 0.000 0.430 843 T N 0.733 115.338 114.554 0.085 0.000 2.812 843 T HA -0.077 4.274 4.350 0.002 0.000 0.264 843 T C 1.941 176.690 174.700 0.082 0.000 1.042 843 T CA 1.040 63.192 62.100 0.088 0.000 1.140 843 T CB -0.267 68.653 68.868 0.088 0.000 0.870 843 T HN 0.360 nan 8.240 nan 0.000 0.445 844 A N 1.251 124.112 122.820 0.067 0.000 1.940 844 A HA -0.019 4.302 4.320 0.002 0.000 0.219 844 A C 2.300 179.934 177.584 0.084 0.000 1.176 844 A CA 1.246 53.321 52.037 0.063 0.000 0.631 844 A CB -0.869 18.154 19.000 0.040 0.000 0.814 844 A HN 0.453 nan 8.150 nan 0.000 0.446 845 L N -0.912 120.355 121.223 0.074 0.000 2.005 845 L HA -0.181 4.160 4.340 0.002 0.000 0.207 845 L C 2.478 179.495 176.870 0.244 0.000 1.072 845 L CA 1.803 56.709 54.840 0.109 0.000 0.744 845 L CB -0.577 41.496 42.059 0.024 0.000 0.895 845 L HN 0.501 nan 8.230 nan 0.000 0.433 846 D N 0.209 120.711 120.400 0.170 0.000 2.106 846 D HA -0.244 4.397 4.640 0.002 0.000 0.191 846 D C 2.120 178.537 176.300 0.194 0.000 0.997 846 D CA 1.584 55.691 54.000 0.179 0.000 0.834 846 D CB 0.102 40.974 40.800 0.120 0.000 0.956 846 D HN 0.057 nan 8.370 nan 0.000 0.448 847 I N 0.864 121.519 120.570 0.142 0.000 2.099 847 I HA -0.258 3.913 4.170 0.002 0.000 0.239 847 I C 2.666 178.858 176.117 0.125 0.000 1.066 847 I CA 1.684 63.048 61.300 0.108 0.000 1.324 847 I CB -1.716 36.331 38.000 0.079 0.000 1.037 847 I HN 0.230 nan 8.210 nan 0.000 0.401 848 S N -0.011 115.790 115.700 0.168 0.000 2.402 848 S HA -0.321 4.151 4.470 0.002 0.000 0.233 848 S C 2.053 176.789 174.600 0.227 0.000 1.030 848 S CA 1.726 60.040 58.200 0.191 0.000 1.003 848 S CB -1.018 62.310 63.200 0.213 0.000 0.813 848 S HN 0.606 nan 8.310 nan 0.000 0.477 849 H N 2.233 121.413 119.070 0.184 0.000 2.267 849 H HA -0.023 4.535 4.556 0.002 0.000 0.297 849 H C 2.001 177.243 175.328 -0.144 0.000 1.080 849 H CA 2.341 58.278 56.048 -0.184 0.000 1.278 849 H CB -0.440 29.161 29.762 -0.269 0.000 1.365 849 H HN 0.460 nan 8.280 nan 0.000 0.489 850 K N -0.433 119.839 120.400 -0.213 0.000 2.026 850 K HA -0.173 4.149 4.320 0.002 0.000 0.208 850 K C 2.528 179.042 176.600 -0.144 0.000 1.048 850 K CA 1.744 57.889 56.287 -0.235 0.000 0.929 850 K CB -0.085 32.371 32.500 -0.073 0.000 0.713 850 K HN 0.439 nan 8.250 nan 0.000 0.439 851 Q N -0.116 119.651 119.800 -0.054 0.000 2.250 851 Q HA -0.010 4.331 4.340 0.002 0.000 0.200 851 Q C -0.257 175.739 176.000 -0.007 0.000 0.941 851 Q CA 0.480 56.271 55.803 -0.021 0.000 0.872 851 Q CB 0.626 29.370 28.738 0.010 0.000 0.965 851 Q HN 0.089 nan 8.270 nan 0.000 0.480 852 N N -0.047 118.665 118.700 0.019 0.000 2.648 852 N HA 0.006 4.747 4.740 0.002 0.000 0.272 852 N C -1.120 174.459 175.510 0.116 0.000 1.118 852 N CA -0.080 53.006 53.050 0.061 0.000 0.973 852 N CB 1.543 40.078 38.487 0.080 0.000 1.565 852 N HN -0.071 nan 8.380 nan 0.000 0.542 853 D N 1.519 121.983 120.400 0.107 0.000 2.123 853 D HA -0.117 4.525 4.640 0.002 0.000 0.200 853 D C 1.308 177.732 176.300 0.207 0.000 0.976 853 D CA 1.033 55.123 54.000 0.149 0.000 0.831 853 D CB -0.023 40.834 40.800 0.095 0.000 0.974 853 D HN 0.636 nan 8.370 nan 0.000 0.469 854 Y N 1.573 121.918 120.300 0.075 0.000 2.102 854 Y HA -0.246 4.305 4.550 0.002 0.000 0.280 854 Y C 2.252 178.193 175.900 0.068 0.000 1.178 854 Y CA 1.520 59.657 58.100 0.062 0.000 1.146 854 Y CB -0.288 38.195 38.460 0.038 0.000 0.968 854 Y HN -0.069 nan 8.280 nan 0.000 0.504 855 L N -1.576 119.808 121.223 0.269 0.000 2.027 855 L HA -0.242 4.099 4.340 0.002 0.000 0.206 855 L C 2.328 179.261 176.870 0.106 0.000 1.074 855 L CA 1.719 56.662 54.840 0.172 0.000 0.745 855 L CB -0.924 41.237 42.059 0.170 0.000 0.898 855 L HN 0.312 nan 8.230 nan 0.000 0.433 856 Y N 1.054 121.377 120.300 0.040 0.000 2.128 856 Y HA -0.317 4.234 4.550 0.001 0.000 0.284 856 Y C 2.692 178.578 175.900 -0.022 0.000 1.154 856 Y CA 1.745 59.863 58.100 0.029 0.000 1.149 856 Y CB -0.085 38.424 38.460 0.083 0.000 0.976 856 Y HN -0.019 nan 8.280 nan 0.000 0.505 857 K N -0.408 120.036 120.400 0.072 0.000 2.009 857 K HA -0.209 4.112 4.320 0.002 0.000 0.210 857 K C 2.159 178.650 176.600 -0.182 0.000 1.049 857 K CA 1.532 57.780 56.287 -0.064 0.000 0.929 857 K CB -0.131 32.347 32.500 -0.036 0.000 0.714 857 K HN 0.204 nan 8.250 nan 0.000 0.440 858 R N 1.025 121.395 120.500 -0.217 0.000 2.083 858 R HA -0.112 4.229 4.340 0.002 0.000 0.237 858 R C 2.388 178.593 176.300 -0.159 0.000 1.137 858 R CA 1.091 57.066 56.100 -0.207 0.000 0.951 858 R CB -1.156 29.013 30.300 -0.219 0.000 0.851 858 R HN 0.274 nan 8.270 nan 0.000 0.434 859 L N 0.355 121.482 121.223 -0.159 0.000 1.944 859 L HA -0.240 4.101 4.340 0.002 0.000 0.218 859 L C 2.429 179.153 176.870 -0.243 0.000 1.075 859 L CA 1.743 56.477 54.840 -0.178 0.000 0.767 859 L CB -0.703 41.243 42.059 -0.188 0.000 0.890 859 L HN 0.197 nan 8.230 nan 0.000 0.434 860 S N -0.284 115.177 115.700 -0.398 0.000 2.399 860 S HA -0.270 4.201 4.470 0.002 0.000 0.235 860 S C 1.520 175.976 174.600 -0.241 0.000 1.063 860 S CA 2.162 60.111 58.200 -0.418 0.000 1.070 860 S CB -0.422 62.443 63.200 -0.558 0.000 0.904 860 S HN 0.599 nan 8.310 nan 0.000 0.456 861 E N -0.022 120.069 120.200 -0.182 0.000 2.502 861 E HA 0.082 4.433 4.350 0.002 0.000 0.194 861 E C 1.538 178.081 176.600 -0.095 0.000 1.062 861 E CA 0.413 56.743 56.400 -0.117 0.000 0.867 861 E CB -0.123 29.521 29.700 -0.094 0.000 0.888 861 E HN 0.535 nan 8.360 nan 0.000 0.510 862 I N 0.602 121.108 120.570 -0.106 0.000 2.927 862 I HA -0.090 4.081 4.170 0.002 0.000 0.268 862 I C 2.146 178.215 176.117 -0.079 0.000 1.153 862 I CA 0.194 61.446 61.300 -0.080 0.000 1.459 862 I CB 0.146 38.103 38.000 -0.072 0.000 1.149 862 I HN -0.015 nan 8.210 nan 0.000 0.443 863 V N 1.662 121.515 119.914 -0.102 0.000 2.307 863 V HA -0.242 3.879 4.120 0.002 0.000 0.245 863 V C 2.887 178.930 176.094 -0.085 0.000 1.045 863 V CA 1.970 64.212 62.300 -0.096 0.000 1.024 863 V CB -1.157 30.591 31.823 -0.125 0.000 0.651 863 V HN 0.441 nan 8.190 nan 0.000 0.449 864 A N 0.818 123.581 122.820 -0.095 0.000 1.903 864 A HA -0.200 4.121 4.320 0.002 0.000 0.219 864 A C 0.704 178.263 177.584 -0.042 0.000 1.191 864 A CA 2.515 54.512 52.037 -0.066 0.000 0.638 864 A CB -2.086 16.881 19.000 -0.055 0.000 0.823 864 A HN 0.564 nan 8.150 nan 0.000 0.451 865 P HA -0.068 nan 4.420 nan 0.000 0.218 865 P C 1.143 178.423 177.300 -0.033 0.000 1.149 865 P CA 0.809 63.890 63.100 -0.032 0.000 0.817 865 P CB -0.099 31.582 31.700 -0.032 0.000 0.785 866 L N -1.891 119.308 121.223 -0.040 0.000 2.492 866 L HA 0.042 4.384 4.340 0.002 0.000 0.223 866 L C 1.386 178.232 176.870 -0.041 0.000 1.132 866 L CA 0.202 55.019 54.840 -0.037 0.000 0.850 866 L CB -0.451 41.585 42.059 -0.038 0.000 0.966 866 L HN -0.078 nan 8.230 nan 0.000 0.454 867 L N 2.142 123.337 121.223 -0.046 0.000 2.821 867 L HA 0.129 4.470 4.340 0.002 0.000 0.239 867 L C -0.274 176.570 176.870 -0.044 0.000 1.391 867 L CA -0.336 54.473 54.840 -0.051 0.000 1.231 867 L CB -0.184 41.842 42.059 -0.056 0.000 1.598 867 L HN 0.049 nan 8.230 nan 0.000 0.428 868 V N -2.815 117.075 119.914 -0.040 0.000 2.735 868 V HA 1.045 5.166 4.120 0.002 0.000 0.310 868 V C 0.271 176.344 176.094 -0.035 0.000 1.061 868 V CA 0.030 62.310 62.300 -0.034 0.000 0.913 868 V CB 1.370 33.177 31.823 -0.027 0.000 1.005 868 V HN 0.470 nan 8.190 nan 0.000 0.428 869 G N 4.641 113.420 108.800 -0.035 0.000 2.512 869 G HA2 -0.077 3.884 3.960 0.002 0.000 0.210 869 G HA3 -0.077 3.884 3.960 0.002 0.000 0.210 869 G C -1.987 172.887 174.900 -0.043 0.000 1.295 869 G CA -0.054 45.026 45.100 -0.034 0.000 0.934 869 G HN 0.718 nan 8.290 nan 0.000 0.554 870 P HA 0.012 nan 4.420 nan 0.000 0.220 870 P C 2.059 179.316 177.300 -0.072 0.000 1.144 870 P CA 1.492 64.563 63.100 -0.047 0.000 0.800 870 P CB -0.115 31.564 31.700 -0.036 0.000 0.772 871 I N -0.852 119.670 120.570 -0.080 0.000 2.335 871 I HA -0.230 3.941 4.170 0.002 0.000 0.251 871 I C 2.178 178.195 176.117 -0.167 0.000 1.129 871 I CA 1.300 62.521 61.300 -0.132 0.000 1.402 871 I CB -0.771 37.166 38.000 -0.105 0.000 1.069 871 I HN -0.034 nan 8.210 nan 0.000 0.424 872 R N 1.143 121.576 120.500 -0.112 0.000 2.193 872 R HA -0.099 4.243 4.340 0.002 0.000 0.229 872 R C 1.276 177.512 176.300 -0.106 0.000 1.110 872 R CA 0.974 57.013 56.100 -0.102 0.000 0.988 872 R CB -0.392 29.867 30.300 -0.067 0.000 0.871 872 R HN 0.472 nan 8.270 nan 0.000 0.458 873 N N 0.252 118.888 118.700 -0.106 0.000 2.299 873 N HA -0.032 4.709 4.740 0.002 0.000 0.187 873 N C 0.470 175.914 175.510 -0.110 0.000 1.099 873 N CA 0.458 53.455 53.050 -0.089 0.000 0.867 873 N CB 0.437 38.887 38.487 -0.062 0.000 0.974 873 N HN 0.251 nan 8.380 nan 0.000 0.477 874 T N -1.452 112.993 114.554 -0.182 0.000 2.788 874 T HA 0.252 4.604 4.350 0.002 0.000 0.287 874 T C -1.703 172.873 174.700 -0.206 0.000 1.007 874 T CA -1.326 60.643 62.100 -0.218 0.000 1.005 874 T CB 1.618 70.233 68.868 -0.422 0.000 1.012 874 T HN -0.191 nan 8.240 nan 0.000 0.530 875 P HA -0.112 nan 4.420 nan 0.000 0.216 875 P C 1.606 178.872 177.300 -0.057 0.000 1.153 875 P CA 1.235 64.315 63.100 -0.032 0.000 0.844 875 P CB -0.214 31.515 31.700 0.048 0.000 0.787 876 H N -1.510 117.491 119.070 -0.116 0.000 2.436 876 H HA 0.140 4.697 4.556 0.002 0.000 0.294 876 H C 2.017 177.268 175.328 -0.128 0.000 1.048 876 H CA 1.489 57.435 56.048 -0.169 0.000 1.353 876 H CB -1.364 28.246 29.762 -0.253 0.000 1.414 876 H HN 0.046 nan 8.280 nan 0.000 0.536 877 G N 1.819 110.283 108.800 -0.560 0.000 2.446 877 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 877 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 877 G C 1.764 176.557 174.900 -0.178 0.000 1.168 877 G CA 0.836 45.725 45.100 -0.351 0.000 0.771 877 G HN 0.407 nan 8.290 nan 0.000 0.551 878 K N -0.113 120.197 120.400 -0.150 0.000 2.097 878 K HA -0.007 4.314 4.320 0.002 0.000 0.206 878 K C 2.571 179.134 176.600 -0.062 0.000 1.049 878 K CA 0.758 56.993 56.287 -0.086 0.000 0.933 878 K CB -0.104 32.356 32.500 -0.066 0.000 0.717 878 K HN 0.136 nan 8.250 nan 0.000 0.442 879 R N 0.677 121.139 120.500 -0.062 0.000 2.148 879 R HA 0.052 4.393 4.340 0.002 0.000 0.223 879 R C 2.037 178.314 176.300 -0.039 0.000 1.088 879 R CA 0.748 56.826 56.100 -0.037 0.000 0.985 879 R CB 0.074 30.355 30.300 -0.030 0.000 0.880 879 R HN 0.177 nan 8.270 nan 0.000 0.451 880 I N -0.396 120.140 120.570 -0.057 0.000 2.731 880 I HA -0.131 4.040 4.170 0.002 0.000 0.260 880 I C 1.836 177.916 176.117 -0.061 0.000 1.138 880 I CA 0.491 61.758 61.300 -0.056 0.000 1.461 880 I CB 0.025 37.988 38.000 -0.062 0.000 1.128 880 I HN 0.094 nan 8.210 nan 0.000 0.438 881 I N 1.252 121.785 120.570 -0.062 0.000 2.194 881 I HA -0.264 3.907 4.170 0.002 0.000 0.246 881 I C 2.404 178.503 176.117 -0.030 0.000 1.093 881 I CA 1.796 63.067 61.300 -0.048 0.000 1.355 881 I CB -0.596 37.378 38.000 -0.044 0.000 1.046 881 I HN 0.273 nan 8.210 nan 0.000 0.413 882 G N -0.031 108.753 108.800 -0.026 0.000 2.776 882 G HA2 -0.066 3.895 3.960 0.002 0.000 0.209 882 G HA3 -0.066 3.895 3.960 0.002 0.000 0.209 882 G C 1.300 176.190 174.900 -0.018 0.000 1.145 882 G CA 0.048 45.141 45.100 -0.012 0.000 0.791 882 G HN 0.302 nan 8.290 nan 0.000 0.530 883 M N 0.094 119.675 119.600 -0.032 0.000 2.475 883 M HA 0.391 4.873 4.480 0.002 0.000 0.283 883 M C 1.218 177.495 176.300 -0.038 0.000 1.165 883 M CA 0.109 55.392 55.300 -0.028 0.000 0.976 883 M CB 0.477 33.069 32.600 -0.012 0.000 1.428 883 M HN 0.115 nan 8.290 nan 0.000 0.495 884 L N -0.698 120.467 121.223 -0.095 0.000 2.470 884 L HA 0.136 4.477 4.340 0.002 0.000 0.219 884 L C 0.505 177.114 176.870 -0.435 0.000 1.071 884 L CA 0.529 55.204 54.840 -0.275 0.000 0.850 884 L CB 0.242 42.105 42.059 -0.326 0.000 1.040 884 L HN 0.341 nan 8.230 nan 0.000 0.475 885 H N 0.774 119.878 119.070 0.057 0.000 2.675 885 H HA 0.270 4.827 4.556 0.001 0.000 0.258 885 H C -0.292 175.031 175.328 -0.008 0.000 1.271 885 H CA -0.306 55.776 56.048 0.056 0.000 1.462 885 H CB 1.540 31.321 29.762 0.032 0.000 1.467 885 H HN 0.006 nan 8.280 nan 0.000 0.501 886 L N 1.913 123.122 121.223 -0.022 0.000 2.857 886 L HA 0.144 4.486 4.340 0.002 0.000 0.249 886 L C 0.225 177.099 176.870 0.006 0.000 1.172 886 L CA 0.130 54.840 54.840 -0.218 0.000 0.980 886 L CB 0.107 41.599 42.059 -0.945 0.000 1.299 886 L HN 0.542 nan 8.230 nan 0.000 0.535 887 D N 0.000 120.446 120.400 0.076 0.000 6.856 887 D HA 0.000 4.641 4.640 0.002 0.000 0.175 887 D CA 0.000 54.059 54.000 0.099 0.000 0.868 887 D CB 0.000 40.850 40.800 0.083 0.000 0.688 887 D HN 0.000 nan 8.370 nan 0.000 0.683