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 3b8j_1_A DATA FIRST_RESID 41 DATA SEQUENCE DETPASYNLA VRRAAPAVVN VYNRGLXXXX XXXXXXXXLG SGVIMDQRGY DATA SEQUENCE IITNKHVIND ADQIIVALQD GRVFEALLVG SDSLTDLAVL KINATGGLPT DATA SEQUENCE IPINARRVPH IGDVVLAIGN PYNLGQTITQ GIISATGRIG LNXXXXXNFL DATA SEQUENCE ATDASINHGN SGGALVNSLG ELMGINTLSX XXXXXXXXXX GIGFAIPFQL DATA SEQUENCE ATKIMDKLIR DG 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 41 D HA 0.000 nan 4.640 nan 0.000 0.175 41 D C 0.000 176.294 176.300 -0.010 0.000 2.045 41 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 41 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 42 E N -0.093 120.099 120.200 -0.013 0.000 2.518 42 E HA 0.720 5.064 4.350 -0.010 0.000 0.241 42 E C -0.864 175.725 176.600 -0.019 0.000 0.899 42 E CA -0.601 55.791 56.400 -0.015 0.000 0.888 42 E CB 1.388 31.078 29.700 -0.015 0.000 1.426 42 E HN -0.084 nan 8.360 nan 0.000 0.401 43 T N 2.605 117.145 114.554 -0.023 0.000 2.786 43 T HA 0.398 4.742 4.350 -0.010 0.000 0.283 43 T C -2.333 172.343 174.700 -0.040 0.000 0.992 43 T CA -1.277 60.805 62.100 -0.030 0.000 0.954 43 T CB 0.999 69.850 68.868 -0.029 0.000 0.934 43 T HN 0.193 nan 8.240 nan 0.000 0.440 44 P HA 0.465 nan 4.420 nan 0.000 0.276 44 P C -0.590 176.654 177.300 -0.093 0.000 1.230 44 P CA -0.624 62.440 63.100 -0.060 0.000 0.776 44 P CB 0.375 32.043 31.700 -0.054 0.000 0.888 45 A N 2.150 124.903 122.820 -0.113 0.000 2.548 45 A HA 0.422 4.736 4.320 -0.010 0.000 0.247 45 A C 0.468 177.888 177.584 -0.273 0.000 1.067 45 A CA 0.520 52.444 52.037 -0.187 0.000 0.757 45 A CB -0.511 18.384 19.000 -0.173 0.000 0.996 45 A HN 0.523 nan 8.150 nan 0.000 0.504 46 S N 1.682 117.155 115.700 -0.378 0.000 2.535 46 S HA 0.547 5.011 4.470 -0.010 0.000 0.272 46 S C -0.968 173.373 174.600 -0.432 0.000 1.149 46 S CA -0.546 57.434 58.200 -0.367 0.000 0.888 46 S CB 0.632 63.739 63.200 -0.156 0.000 1.110 46 S HN 0.551 nan 8.310 nan 0.000 0.463 47 Y N 3.491 123.788 120.300 -0.005 0.000 2.801 47 Y HA 0.374 4.919 4.550 -0.009 0.000 0.318 47 Y C 1.889 177.785 175.900 -0.007 0.000 1.073 47 Y CA -0.466 57.630 58.100 -0.007 0.000 1.360 47 Y CB 0.010 38.466 38.460 -0.008 0.000 1.220 47 Y HN 0.761 nan 8.280 nan 0.000 0.536 48 N N 0.728 119.468 118.700 0.067 0.000 2.270 48 N HA -0.170 4.564 4.740 -0.010 0.000 0.181 48 N C 1.969 177.506 175.510 0.044 0.000 1.016 48 N CA 0.739 53.817 53.050 0.046 0.000 0.870 48 N CB 0.116 38.611 38.487 0.013 0.000 0.979 48 N HN 0.496 nan 8.380 nan 0.000 0.431 49 L N 1.857 123.107 121.223 0.044 0.000 1.990 49 L HA -0.155 4.179 4.340 -0.010 0.000 0.213 49 L C 2.394 179.286 176.870 0.037 0.000 1.072 49 L CA 2.209 57.071 54.840 0.035 0.000 0.755 49 L CB -1.001 41.079 42.059 0.036 0.000 0.889 49 L HN 0.192 nan 8.230 nan 0.000 0.432 50 A N -1.345 121.509 122.820 0.056 0.000 1.978 50 A HA -0.143 4.170 4.320 -0.010 0.000 0.220 50 A C 2.263 179.861 177.584 0.024 0.000 1.170 50 A CA 1.936 53.993 52.037 0.033 0.000 0.636 50 A CB -1.073 17.948 19.000 0.035 0.000 0.810 50 A HN 0.369 nan 8.150 nan 0.000 0.448 51 V N -0.094 119.842 119.914 0.037 0.000 2.358 51 V HA -0.232 3.881 4.120 -0.010 0.000 0.246 51 V C 2.596 178.702 176.094 0.020 0.000 1.047 51 V CA 2.090 64.406 62.300 0.028 0.000 1.035 51 V CB -0.745 31.099 31.823 0.035 0.000 0.658 51 V HN 0.535 nan 8.190 nan 0.000 0.452 52 R N 0.442 120.953 120.500 0.020 0.000 2.120 52 R HA -0.146 4.188 4.340 -0.010 0.000 0.234 52 R C 2.393 178.700 176.300 0.011 0.000 1.123 52 R CA 1.651 57.760 56.100 0.015 0.000 0.975 52 R CB -0.296 30.012 30.300 0.014 0.000 0.866 52 R HN 0.638 nan 8.270 nan 0.000 0.446 53 R N -0.683 119.821 120.500 0.008 0.000 2.223 53 R HA 0.233 4.567 4.340 -0.010 0.000 0.198 53 R C 1.742 178.041 176.300 -0.003 0.000 0.984 53 R CA 0.893 56.994 56.100 0.002 0.000 1.018 53 R CB 0.124 30.422 30.300 -0.003 0.000 0.945 53 R HN 0.039 nan 8.270 nan 0.000 0.479 54 A N 1.412 124.231 122.820 -0.002 0.000 1.963 54 A HA 0.416 4.730 4.320 -0.010 0.000 0.207 54 A C 2.321 179.907 177.584 0.003 0.000 1.243 54 A CA 0.507 52.540 52.037 -0.007 0.000 0.728 54 A CB -0.236 18.754 19.000 -0.016 0.000 0.895 54 A HN 0.312 nan 8.150 nan 0.000 0.467 55 A N 0.931 123.757 122.820 0.009 0.000 1.933 55 A HA -0.022 4.292 4.320 -0.010 0.000 0.218 55 A C 0.127 177.723 177.584 0.020 0.000 1.175 55 A CA 1.794 53.840 52.037 0.015 0.000 0.628 55 A CB -1.507 17.503 19.000 0.018 0.000 0.814 55 A HN 0.458 nan 8.150 nan 0.000 0.444 56 P HA -0.086 nan 4.420 nan 0.000 0.225 56 P C 1.167 178.484 177.300 0.029 0.000 1.148 56 P CA 1.651 64.767 63.100 0.027 0.000 0.779 56 P CB -0.067 31.648 31.700 0.025 0.000 0.780 57 A N -0.492 122.341 122.820 0.021 0.000 2.132 57 A HA 0.144 4.458 4.320 -0.010 0.000 0.213 57 A C 1.155 178.752 177.584 0.021 0.000 1.154 57 A CA 0.298 52.346 52.037 0.018 0.000 0.753 57 A CB -0.477 18.528 19.000 0.009 0.000 0.826 57 A HN 0.044 nan 8.150 nan 0.000 0.469 58 V N 0.405 120.333 119.914 0.023 0.000 2.607 58 V HA 0.430 4.544 4.120 -0.010 0.000 0.289 58 V C -0.022 176.092 176.094 0.033 0.000 1.053 58 V CA -0.284 62.030 62.300 0.023 0.000 0.996 58 V CB 1.305 33.139 31.823 0.019 0.000 0.995 58 V HN 0.101 nan 8.190 nan 0.000 0.476 59 V N 2.877 122.809 119.914 0.031 0.000 3.040 59 V HA 0.450 4.563 4.120 -0.010 0.000 0.312 59 V C -0.348 175.758 176.094 0.021 0.000 1.115 59 V CA -1.042 61.285 62.300 0.046 0.000 0.998 59 V CB 2.492 34.348 31.823 0.055 0.000 1.042 59 V HN 0.866 nan 8.190 nan 0.000 0.433 60 N N 1.091 119.813 118.700 0.036 0.000 2.479 60 N HA 0.515 5.249 4.740 -0.010 0.000 0.285 60 N C -1.016 174.410 175.510 -0.140 0.000 1.075 60 N CA -0.140 52.861 53.050 -0.081 0.000 0.967 60 N CB 2.148 40.626 38.487 -0.015 0.000 1.137 60 N HN 0.358 nan 8.380 nan 0.000 0.472 61 V N 3.405 123.135 119.914 -0.307 0.000 2.459 61 V HA 0.442 4.556 4.120 -0.010 0.000 0.295 61 V C -0.850 175.007 176.094 -0.395 0.000 1.029 61 V CA -0.561 61.617 62.300 -0.203 0.000 0.874 61 V CB 0.647 32.409 31.823 -0.102 0.000 0.985 61 V HN 0.523 nan 8.190 nan 0.000 0.438 62 Y N 2.148 122.462 120.300 0.024 0.000 2.633 62 Y HA 0.407 4.951 4.550 -0.010 0.000 0.339 62 Y C 0.950 176.853 175.900 0.005 0.000 1.045 62 Y CA -0.772 57.337 58.100 0.015 0.000 1.098 62 Y CB 1.763 40.234 38.460 0.019 0.000 1.296 62 Y HN 0.541 nan 8.280 nan 0.000 0.494 63 N N 0.407 119.210 118.700 0.171 0.000 2.499 63 N HA -0.028 4.705 4.740 -0.010 0.000 0.182 63 N C 0.312 175.863 175.510 0.070 0.000 1.034 63 N CA 0.519 53.619 53.050 0.084 0.000 0.882 63 N CB 0.236 38.749 38.487 0.043 0.000 1.125 63 N HN 0.563 nan 8.380 nan 0.000 0.436 64 R N -0.055 120.486 120.500 0.068 0.000 3.405 64 R HA -0.125 4.209 4.340 -0.010 0.000 0.258 64 R C -0.683 175.628 176.300 0.019 0.000 1.030 64 R CA 0.656 56.774 56.100 0.031 0.000 0.691 64 R CB -2.224 28.089 30.300 0.021 0.000 1.093 64 R HN 0.283 nan 8.270 nan 0.000 0.448 65 G N 1.623 110.434 108.800 0.017 0.000 2.349 65 G HA2 0.504 4.458 3.960 -0.010 0.000 0.281 65 G HA3 0.504 4.458 3.960 -0.010 0.000 0.281 65 G C -0.319 174.583 174.900 0.003 0.000 1.182 65 G CA -0.062 45.044 45.100 0.009 0.000 0.899 65 G HN 0.438 nan 8.290 nan 0.000 0.455 80 G N 0.622 109.339 108.800 -0.139 0.000 2.494 80 G HA2 0.699 4.653 3.960 -0.010 0.000 0.308 80 G HA3 0.699 4.653 3.960 -0.010 0.000 0.308 80 G C -1.644 173.200 174.900 -0.094 0.000 1.263 80 G CA -0.347 44.711 45.100 -0.070 0.000 0.840 80 G HN 0.415 nan 8.290 nan 0.000 0.479 81 S N -1.789 113.883 115.700 -0.047 0.000 2.689 81 S HA 0.933 5.397 4.470 -0.010 0.000 0.306 81 S C 0.130 174.715 174.600 -0.025 0.000 1.104 81 S CA 0.071 58.251 58.200 -0.034 0.000 0.973 81 S CB 1.706 64.905 63.200 -0.003 0.000 1.121 81 S HN 1.555 nan 8.310 nan 0.000 0.523 82 G N -0.415 108.380 108.800 -0.009 0.000 2.682 82 G HA2 0.627 4.581 3.960 -0.010 0.000 0.290 82 G HA3 0.627 4.581 3.960 -0.010 0.000 0.290 82 G C -2.054 172.855 174.900 0.014 0.000 1.425 82 G CA -0.519 44.583 45.100 0.003 0.000 0.807 82 G HN 0.648 nan 8.290 nan 0.000 0.482 83 V N 1.006 120.932 119.914 0.020 0.000 2.524 83 V HA 0.334 4.448 4.120 -0.010 0.000 0.297 83 V C -0.037 176.072 176.094 0.024 0.000 1.035 83 V CA -0.542 61.772 62.300 0.022 0.000 0.867 83 V CB 1.454 33.293 31.823 0.026 0.000 1.004 83 V HN 0.690 nan 8.190 nan 0.000 0.426 84 I N 5.840 126.419 120.570 0.016 0.000 2.587 84 I HA 0.071 4.235 4.170 -0.010 0.000 0.284 84 I C 1.175 177.306 176.117 0.023 0.000 1.134 84 I CA 0.207 61.513 61.300 0.009 0.000 1.410 84 I CB 0.764 38.758 38.000 -0.010 0.000 1.392 84 I HN 0.615 nan 8.210 nan 0.000 0.545 85 M N 3.957 123.584 119.600 0.045 0.000 2.552 85 M HA 0.129 4.603 4.480 -0.010 0.000 0.264 85 M C 0.080 176.412 176.300 0.054 0.000 1.159 85 M CA 0.844 56.176 55.300 0.053 0.000 1.176 85 M CB -0.823 31.819 32.600 0.069 0.000 1.327 85 M HN 0.666 nan 8.290 nan 0.000 0.481 86 D N -1.837 118.606 120.400 0.070 0.000 2.615 86 D HA 0.184 4.818 4.640 -0.010 0.000 0.267 86 D C 0.332 176.656 176.300 0.041 0.000 1.236 86 D CA -0.527 53.513 54.000 0.067 0.000 0.839 86 D CB 0.785 41.651 40.800 0.109 0.000 1.380 86 D HN -0.276 nan 8.370 nan 0.000 0.433 87 Q N 0.026 119.843 119.800 0.028 0.000 2.181 87 Q HA -0.076 4.258 4.340 -0.010 0.000 0.205 87 Q C 1.656 177.641 176.000 -0.025 0.000 0.980 87 Q CA 1.271 57.073 55.803 -0.003 0.000 0.862 87 Q CB -0.224 28.516 28.738 0.004 0.000 0.905 87 Q HN 0.538 nan 8.270 nan 0.000 0.429 88 R N -0.794 119.717 120.500 0.017 0.000 2.249 88 R HA -0.096 4.238 4.340 -0.010 0.000 0.230 88 R C 1.167 177.323 176.300 -0.239 0.000 1.121 88 R CA 0.831 56.909 56.100 -0.036 0.000 0.997 88 R CB -0.092 30.300 30.300 0.154 0.000 0.867 88 R HN 0.389 nan 8.270 nan 0.000 0.465 89 G N -0.680 107.998 108.800 -0.203 0.000 2.145 89 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.176 89 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.176 89 G C -0.491 174.208 174.900 -0.335 0.000 1.013 89 G CA -0.654 44.269 45.100 -0.294 0.000 0.689 89 G HN 0.264 nan 8.290 nan 0.000 0.506 90 Y N -0.146 120.119 120.300 -0.058 0.000 2.313 90 Y HA 0.673 5.220 4.550 -0.006 0.000 0.332 90 Y C 1.104 176.982 175.900 -0.036 0.000 1.071 90 Y CA -0.557 57.519 58.100 -0.040 0.000 1.169 90 Y CB 0.982 39.427 38.460 -0.024 0.000 1.192 90 Y HN 0.145 nan 8.280 nan 0.000 0.487 91 I N 4.864 125.504 120.570 0.116 0.000 2.498 91 I HA 0.374 4.538 4.170 -0.010 0.000 0.290 91 I C -0.593 175.563 176.117 0.064 0.000 1.032 91 I CA -0.720 60.616 61.300 0.060 0.000 1.073 91 I CB 1.855 39.864 38.000 0.015 0.000 1.251 91 I HN 0.450 nan 8.210 nan 0.000 0.426 92 I N 4.257 124.857 120.570 0.050 0.000 2.488 92 I HA 0.466 4.630 4.170 -0.010 0.000 0.299 92 I C 0.378 176.510 176.117 0.025 0.000 0.984 92 I CA 0.132 61.456 61.300 0.040 0.000 1.250 92 I CB 1.962 39.986 38.000 0.041 0.000 1.389 92 I HN 0.648 nan 8.210 nan 0.000 0.488 93 T N 3.755 118.319 114.554 0.016 0.000 2.627 93 T HA 0.348 4.692 4.350 -0.010 0.000 0.294 93 T C -1.457 173.236 174.700 -0.011 0.000 1.230 93 T CA -0.592 61.505 62.100 -0.005 0.000 1.084 93 T CB 1.266 70.118 68.868 -0.026 0.000 1.693 93 T HN 0.499 nan 8.240 nan 0.000 0.465 94 N N 0.895 119.554 118.700 -0.068 0.000 2.319 94 N HA 0.495 5.229 4.740 -0.010 0.000 0.305 94 N C 0.596 176.028 175.510 -0.130 0.000 1.103 94 N CA -0.698 52.301 53.050 -0.085 0.000 0.815 94 N CB 1.880 40.272 38.487 -0.158 0.000 1.288 94 N HN 0.480 nan 8.380 nan 0.000 0.493 95 K N 0.320 120.713 120.400 -0.012 0.000 2.026 95 K HA -0.150 4.164 4.320 -0.010 0.000 0.208 95 K C 1.423 178.016 176.600 -0.013 0.000 1.048 95 K CA 1.203 57.495 56.287 0.008 0.000 0.929 95 K CB -0.201 32.337 32.500 0.062 0.000 0.713 95 K HN 0.649 nan 8.250 nan 0.000 0.439 96 H N -0.225 118.859 119.070 0.023 0.000 2.560 96 H HA -0.015 4.534 4.556 -0.011 0.000 0.283 96 H C 1.665 177.008 175.328 0.025 0.000 1.028 96 H CA 0.689 56.753 56.048 0.027 0.000 1.221 96 H CB -0.330 29.456 29.762 0.041 0.000 1.363 96 H HN -0.050 nan 8.280 nan 0.000 0.594 97 V N 1.610 121.269 119.914 -0.426 0.000 2.426 97 V HA -0.127 3.987 4.120 -0.010 0.000 0.242 97 V C 2.200 178.226 176.094 -0.114 0.000 1.036 97 V CA 1.375 63.513 62.300 -0.269 0.000 1.044 97 V CB -0.187 31.453 31.823 -0.304 0.000 0.688 97 V HN 0.455 nan 8.190 nan 0.000 0.462 98 I N -2.098 118.418 120.570 -0.090 0.000 3.928 98 I HA 0.303 4.467 4.170 -0.010 0.000 0.335 98 I C 0.449 176.558 176.117 -0.015 0.000 1.325 98 I CA -0.606 60.671 61.300 -0.038 0.000 1.107 98 I CB -0.985 36.999 38.000 -0.027 0.000 1.014 98 I HN -0.002 nan 8.210 nan 0.000 0.400 99 N N 2.958 121.653 118.700 -0.009 0.000 2.483 99 N HA -0.009 4.725 4.740 -0.010 0.000 0.264 99 N C 0.117 175.632 175.510 0.007 0.000 1.197 99 N CA 0.659 53.714 53.050 0.008 0.000 0.927 99 N CB 0.129 38.630 38.487 0.024 0.000 1.065 99 N HN 0.226 nan 8.380 nan 0.000 0.461 100 D N -1.488 118.917 120.400 0.009 0.000 3.012 100 D HA -0.193 4.441 4.640 -0.010 0.000 0.222 100 D C -0.237 176.067 176.300 0.007 0.000 1.167 100 D CA 0.776 54.781 54.000 0.008 0.000 0.854 100 D CB -1.516 39.288 40.800 0.007 0.000 1.107 100 D HN 0.627 nan 8.370 nan 0.000 0.421 101 A N 0.399 123.223 122.820 0.007 0.000 2.511 101 A HA 0.208 4.522 4.320 -0.010 0.000 0.242 101 A C 1.213 178.805 177.584 0.013 0.000 1.069 101 A CA 0.360 52.403 52.037 0.010 0.000 0.763 101 A CB 0.587 19.593 19.000 0.010 0.000 1.001 101 A HN 0.030 nan 8.150 nan 0.000 0.498 102 D N 0.256 120.664 120.400 0.015 0.000 2.355 102 D HA 0.027 4.661 4.640 -0.010 0.000 0.233 102 D C 0.630 176.941 176.300 0.018 0.000 0.997 102 D CA 0.978 54.986 54.000 0.014 0.000 0.920 102 D CB 0.116 40.923 40.800 0.012 0.000 1.063 102 D HN 0.701 nan 8.370 nan 0.000 0.465 103 Q N 0.638 120.452 119.800 0.024 0.000 2.321 103 Q HA 0.433 4.767 4.340 -0.010 0.000 0.270 103 Q C -1.256 174.770 176.000 0.043 0.000 1.032 103 Q CA -0.397 55.424 55.803 0.030 0.000 0.784 103 Q CB 1.771 30.525 28.738 0.026 0.000 1.264 103 Q HN 0.061 nan 8.270 nan 0.000 0.448 104 I N 5.042 125.640 120.570 0.047 0.000 2.342 104 I HA 0.347 4.511 4.170 -0.010 0.000 0.291 104 I C -0.184 175.986 176.117 0.088 0.000 1.010 104 I CA -0.430 60.907 61.300 0.062 0.000 1.308 104 I CB 1.007 39.035 38.000 0.045 0.000 1.400 104 I HN 0.509 nan 8.210 nan 0.000 0.488 105 I N 6.817 127.465 120.570 0.131 0.000 2.418 105 I HA 0.352 4.516 4.170 -0.010 0.000 0.287 105 I C -0.562 175.700 176.117 0.241 0.000 1.008 105 I CA -0.748 60.652 61.300 0.167 0.000 1.104 105 I CB 2.131 40.215 38.000 0.139 0.000 1.264 105 I HN 0.201 nan 8.210 nan 0.000 0.438 106 V N 5.508 125.555 119.914 0.222 0.000 2.472 106 V HA 0.716 4.830 4.120 -0.010 0.000 0.290 106 V C 0.110 176.372 176.094 0.279 0.000 1.037 106 V CA -0.347 62.093 62.300 0.234 0.000 0.908 106 V CB 1.729 33.662 31.823 0.183 0.000 0.985 106 V HN 0.823 nan 8.190 nan 0.000 0.454 107 A N 5.812 128.798 122.820 0.276 0.000 2.353 107 A HA 0.824 5.138 4.320 -0.010 0.000 0.299 107 A C -1.097 176.602 177.584 0.192 0.000 1.089 107 A CA -0.465 51.714 52.037 0.237 0.000 0.736 107 A CB 0.873 20.042 19.000 0.282 0.000 1.195 107 A HN 0.620 nan 8.150 nan 0.000 0.447 108 L N 1.056 122.386 121.223 0.178 0.000 2.454 108 L HA 0.348 4.682 4.340 -0.010 0.000 0.256 108 L C 1.595 178.526 176.870 0.101 0.000 1.136 108 L CA 0.011 54.935 54.840 0.141 0.000 0.804 108 L CB 0.413 42.574 42.059 0.170 0.000 1.181 108 L HN 0.712 nan 8.230 nan 0.000 0.469 109 Q N 0.569 120.417 119.800 0.080 0.000 2.435 109 Q HA -0.099 4.235 4.340 -0.010 0.000 0.207 109 Q C 0.789 176.819 176.000 0.050 0.000 0.956 109 Q CA 0.724 56.564 55.803 0.061 0.000 0.917 109 Q CB -0.100 28.667 28.738 0.049 0.000 0.997 109 Q HN 0.807 nan 8.270 nan 0.000 0.497 110 D N -1.437 118.996 120.400 0.056 0.000 2.349 110 D HA 0.058 4.692 4.640 -0.010 0.000 0.215 110 D C 1.190 177.509 176.300 0.031 0.000 1.016 110 D CA 0.904 54.930 54.000 0.044 0.000 0.870 110 D CB 0.160 40.990 40.800 0.050 0.000 0.917 110 D HN 0.201 nan 8.370 nan 0.000 0.524 111 G N -0.173 108.647 108.800 0.033 0.000 2.218 111 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.216 111 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.216 111 G C 0.257 175.141 174.900 -0.027 0.000 0.994 111 G CA -0.294 44.810 45.100 0.006 0.000 0.637 111 G HN 0.391 nan 8.290 nan 0.000 0.505 112 R N 0.002 120.492 120.500 -0.017 0.000 2.490 112 R HA 0.533 4.867 4.340 -0.010 0.000 0.280 112 R C -0.468 175.730 176.300 -0.170 0.000 1.077 112 R CA 0.015 56.034 56.100 -0.135 0.000 1.065 112 R CB 1.526 31.791 30.300 -0.059 0.000 1.003 112 R HN 0.105 nan 8.270 nan 0.000 0.470 113 V N 4.639 124.305 119.914 -0.414 0.000 2.525 113 V HA 0.426 4.539 4.120 -0.010 0.000 0.299 113 V C -0.829 174.991 176.094 -0.457 0.000 1.034 113 V CA -0.653 61.492 62.300 -0.258 0.000 0.863 113 V CB 1.210 32.945 31.823 -0.148 0.000 0.999 113 V HN 0.555 nan 8.190 nan 0.000 0.423 114 F N 1.370 121.330 119.950 0.017 0.000 2.594 114 F HA 0.596 5.117 4.527 -0.009 0.000 0.335 114 F C 0.367 176.176 175.800 0.014 0.000 1.058 114 F CA -0.878 57.127 58.000 0.008 0.000 0.981 114 F CB 1.573 40.574 39.000 0.003 0.000 1.289 114 F HN 0.413 nan 8.300 nan 0.000 0.490 115 E N 1.099 121.425 120.200 0.209 0.000 2.134 115 E HA 0.639 4.983 4.350 -0.010 0.000 0.278 115 E C -1.235 175.429 176.600 0.107 0.000 0.959 115 E CA -0.690 55.783 56.400 0.122 0.000 0.783 115 E CB 1.281 31.025 29.700 0.073 0.000 1.095 115 E HN 0.711 nan 8.360 nan 0.000 0.399 116 A N 4.334 127.203 122.820 0.081 0.000 2.303 116 A HA 0.501 4.815 4.320 -0.010 0.000 0.317 116 A C -1.080 176.520 177.584 0.027 0.000 1.149 116 A CA -0.656 51.407 52.037 0.043 0.000 0.822 116 A CB 0.791 19.816 19.000 0.042 0.000 1.131 116 A HN 0.619 nan 8.150 nan 0.000 0.493 117 L N 1.642 122.870 121.223 0.009 0.000 2.307 117 L HA 0.462 4.796 4.340 -0.010 0.000 0.284 117 L C -0.496 176.387 176.870 0.022 0.000 1.023 117 L CA -0.593 54.254 54.840 0.013 0.000 0.810 117 L CB 1.605 43.665 42.059 0.002 0.000 1.231 117 L HN 0.678 nan 8.230 nan 0.000 0.423 118 L N 5.905 127.143 121.223 0.026 0.000 2.407 118 L HA 0.211 4.545 4.340 -0.010 0.000 0.282 118 L C 0.587 177.482 176.870 0.041 0.000 1.110 118 L CA 0.505 55.364 54.840 0.031 0.000 0.863 118 L CB 0.764 42.837 42.059 0.023 0.000 1.207 118 L HN 0.608 nan 8.230 nan 0.000 0.454 119 V N 4.771 124.722 119.914 0.061 0.000 2.229 119 V HA 0.235 4.349 4.120 -0.010 0.000 0.243 119 V C 1.277 177.399 176.094 0.047 0.000 1.042 119 V CA 1.395 63.740 62.300 0.075 0.000 1.000 119 V CB -1.094 30.806 31.823 0.129 0.000 0.637 119 V HN 0.958 nan 8.190 nan 0.000 0.446 120 G N -1.193 107.630 108.800 0.038 0.000 2.547 120 G HA2 0.558 4.512 3.960 -0.010 0.000 0.291 120 G HA3 0.558 4.512 3.960 -0.010 0.000 0.291 120 G C -1.057 173.854 174.900 0.019 0.000 1.471 120 G CA 0.270 45.384 45.100 0.023 0.000 0.798 120 G HN 0.573 nan 8.290 nan 0.000 0.504 121 S N -0.991 114.718 115.700 0.015 0.000 2.740 121 S HA 0.841 5.305 4.470 -0.010 0.000 0.300 121 S C -1.709 172.898 174.600 0.012 0.000 1.147 121 S CA -0.679 57.530 58.200 0.015 0.000 0.871 121 S CB 2.728 65.938 63.200 0.016 0.000 1.173 121 S HN 0.770 nan 8.310 nan 0.000 0.510 122 D N -0.728 119.681 120.400 0.015 0.000 2.375 122 D HA 0.449 5.083 4.640 -0.010 0.000 0.241 122 D C 0.349 176.659 176.300 0.017 0.000 1.361 122 D CA -0.412 53.595 54.000 0.012 0.000 0.995 122 D CB 1.466 42.271 40.800 0.008 0.000 1.312 122 D HN 0.309 nan 8.370 nan 0.000 0.576 123 S N 2.091 117.800 115.700 0.015 0.000 2.400 123 S HA -0.149 4.315 4.470 -0.010 0.000 0.232 123 S C 1.713 176.320 174.600 0.010 0.000 1.025 123 S CA 0.546 58.756 58.200 0.016 0.000 0.993 123 S CB -0.069 63.138 63.200 0.012 0.000 0.808 123 S HN 0.590 nan 8.310 nan 0.000 0.478 124 L N 2.153 123.379 121.223 0.005 0.000 1.994 124 L HA -0.095 4.239 4.340 -0.010 0.000 0.208 124 L C 2.323 179.193 176.870 0.001 0.000 1.071 124 L CA 2.369 57.209 54.840 -0.001 0.000 0.745 124 L CB -1.255 40.803 42.059 -0.002 0.000 0.892 124 L HN 0.439 nan 8.230 nan 0.000 0.431 125 T N -4.603 109.956 114.554 0.009 0.000 3.086 125 T HA 0.144 4.488 4.350 -0.010 0.000 0.250 125 T C 1.013 175.730 174.700 0.028 0.000 1.074 125 T CA 0.508 62.617 62.100 0.015 0.000 0.988 125 T CB -0.244 68.635 68.868 0.018 0.000 0.988 125 T HN 0.461 nan 8.240 nan 0.000 0.530 126 D N -0.182 120.238 120.400 0.033 0.000 3.006 126 D HA -0.171 4.463 4.640 -0.010 0.000 0.208 126 D C -0.228 176.114 176.300 0.070 0.000 1.116 126 D CA 0.659 54.696 54.000 0.062 0.000 0.998 126 D CB -1.846 38.998 40.800 0.073 0.000 1.124 126 D HN 0.575 nan 8.370 nan 0.000 0.413 127 L N -0.387 120.864 121.223 0.047 0.000 2.456 127 L HA 0.699 5.033 4.340 -0.010 0.000 0.257 127 L C 0.807 177.693 176.870 0.027 0.000 1.162 127 L CA 0.035 54.898 54.840 0.039 0.000 0.808 127 L CB 1.263 43.342 42.059 0.033 0.000 1.136 127 L HN 0.194 nan 8.230 nan 0.000 0.466 128 A N 1.379 124.211 122.820 0.020 0.000 2.549 128 A HA 0.729 5.043 4.320 -0.010 0.000 0.297 128 A C -1.375 176.223 177.584 0.023 0.000 1.061 128 A CA -0.441 51.606 52.037 0.017 0.000 0.690 128 A CB 1.895 20.898 19.000 0.006 0.000 1.287 128 A HN 0.312 nan 8.150 nan 0.000 0.402 129 V N 2.637 122.571 119.914 0.033 0.000 2.448 129 V HA 0.510 4.624 4.120 -0.010 0.000 0.295 129 V C -0.217 175.922 176.094 0.074 0.000 1.025 129 V CA -0.287 62.047 62.300 0.057 0.000 0.859 129 V CB 1.184 33.041 31.823 0.056 0.000 0.988 129 V HN 0.781 nan 8.190 nan 0.000 0.431 130 L N 3.490 124.759 121.223 0.078 0.000 2.331 130 L HA 0.771 5.105 4.340 -0.010 0.000 0.268 130 L C -0.423 176.481 176.870 0.058 0.000 1.015 130 L CA -1.019 53.855 54.840 0.057 0.000 0.807 130 L CB 1.925 44.000 42.059 0.027 0.000 1.293 130 L HN 0.519 nan 8.230 nan 0.000 0.451 131 K N 1.995 122.386 120.400 -0.015 0.000 2.637 131 K HA 0.551 4.865 4.320 -0.010 0.000 0.248 131 K C -1.378 175.131 176.600 -0.151 0.000 0.971 131 K CA -0.316 55.884 56.287 -0.146 0.000 0.858 131 K CB 1.063 33.479 32.500 -0.141 0.000 1.170 131 K HN 0.459 nan 8.250 nan 0.000 0.443 132 I N -0.032 120.406 120.570 -0.220 0.000 2.750 132 I HA 0.590 4.753 4.170 -0.010 0.000 0.308 132 I C -0.101 175.860 176.117 -0.260 0.000 1.016 132 I CA -0.757 60.417 61.300 -0.210 0.000 1.098 132 I CB 1.593 39.416 38.000 -0.295 0.000 1.279 132 I HN 0.437 nan 8.210 nan 0.000 0.454 133 N N 3.484 122.085 118.700 -0.165 0.000 2.434 133 N HA 0.246 4.980 4.740 -0.010 0.000 0.273 133 N C -0.347 175.056 175.510 -0.178 0.000 1.210 133 N CA 0.085 53.067 53.050 -0.113 0.000 0.992 133 N CB 0.140 38.638 38.487 0.019 0.000 1.355 133 N HN 0.894 nan 8.380 nan 0.000 0.495 134 A N 3.040 125.726 122.820 -0.222 0.000 2.545 134 A HA 0.206 4.520 4.320 -0.010 0.000 0.253 134 A C 0.869 178.405 177.584 -0.080 0.000 1.074 134 A CA 0.157 52.072 52.037 -0.204 0.000 0.760 134 A CB 0.063 18.961 19.000 -0.171 0.000 1.005 134 A HN 0.628 nan 8.150 nan 0.000 0.506 135 T N 2.107 116.646 114.554 -0.025 0.000 3.030 135 T HA 0.539 4.883 4.350 -0.010 0.000 0.274 135 T C 1.034 175.751 174.700 0.029 0.000 1.187 135 T CA 0.237 62.364 62.100 0.045 0.000 0.949 135 T CB -0.054 68.895 68.868 0.136 0.000 2.268 135 T HN 0.917 nan 8.240 nan 0.000 0.554 136 G N 0.111 108.939 108.800 0.047 0.000 2.444 136 G HA2 0.456 4.410 3.960 -0.010 0.000 0.303 136 G HA3 0.456 4.410 3.960 -0.010 0.000 0.303 136 G C 0.536 175.457 174.900 0.035 0.000 1.032 136 G CA 0.086 45.206 45.100 0.033 0.000 1.137 136 G HN 1.167 nan 8.290 nan 0.000 0.430 137 G N 1.290 110.102 108.800 0.020 0.000 3.414 137 G HA2 -0.158 3.796 3.960 -0.010 0.000 0.504 137 G HA3 -0.158 3.796 3.960 -0.010 0.000 0.504 137 G C -0.259 174.654 174.900 0.021 0.000 0.936 137 G CA -0.421 44.691 45.100 0.019 0.000 0.748 137 G HN 0.807 nan 8.290 nan 0.000 0.408 138 L N 4.391 125.615 121.223 0.002 0.000 2.334 138 L HA 0.534 4.868 4.340 -0.010 0.000 0.273 138 L C -1.862 175.009 176.870 0.002 0.000 1.013 138 L CA -2.276 52.560 54.840 -0.007 0.000 0.816 138 L CB 2.335 44.361 42.059 -0.055 0.000 1.278 138 L HN 0.301 nan 8.230 nan 0.000 0.431 139 P HA 0.171 nan 4.420 nan 0.000 0.282 139 P C -0.829 176.473 177.300 0.005 0.000 1.274 139 P CA -0.239 62.869 63.100 0.013 0.000 0.770 139 P CB 0.795 32.510 31.700 0.025 0.000 0.867 140 T N 0.595 115.151 114.554 0.004 0.000 2.912 140 T HA 0.532 4.876 4.350 -0.010 0.000 0.288 140 T C -0.032 174.669 174.700 0.001 0.000 1.030 140 T CA -1.024 61.078 62.100 0.003 0.000 1.020 140 T CB 1.013 69.884 68.868 0.006 0.000 1.056 140 T HN 0.112 nan 8.240 nan 0.000 0.480 141 I N 3.289 123.859 120.570 0.001 0.000 2.436 141 I HA 0.326 4.490 4.170 -0.010 0.000 0.289 141 I C -2.323 173.780 176.117 -0.023 0.000 1.083 141 I CA -2.301 58.994 61.300 -0.009 0.000 1.372 141 I CB 0.225 38.223 38.000 -0.004 0.000 1.408 141 I HN 0.474 nan 8.210 nan 0.000 0.516 142 P HA 0.142 nan 4.420 nan 0.000 0.262 142 P C -0.963 176.282 177.300 -0.092 0.000 1.182 142 P CA 0.563 63.630 63.100 -0.054 0.000 0.761 142 P CB 0.209 31.873 31.700 -0.060 0.000 0.795 143 I N 2.952 123.472 120.570 -0.083 0.000 2.569 143 I HA 0.341 4.505 4.170 -0.010 0.000 0.290 143 I C -0.180 175.877 176.117 -0.100 0.000 1.088 143 I CA -0.586 60.643 61.300 -0.117 0.000 1.047 143 I CB 2.286 40.275 38.000 -0.018 0.000 1.237 143 I HN 0.184 nan 8.210 nan 0.000 0.421 144 N N 4.308 122.898 118.700 -0.184 0.000 2.617 144 N HA 0.432 5.166 4.740 -0.010 0.000 0.263 144 N C 0.129 175.694 175.510 0.093 0.000 1.074 144 N CA -0.333 52.675 53.050 -0.070 0.000 0.841 144 N CB 1.946 40.370 38.487 -0.105 0.000 1.221 144 N HN 0.718 nan 8.380 nan 0.000 0.529 145 A N 3.151 126.096 122.820 0.208 0.000 2.235 145 A HA 0.069 4.383 4.320 -0.010 0.000 0.208 145 A C 1.547 179.238 177.584 0.178 0.000 1.172 145 A CA 0.613 52.839 52.037 0.315 0.000 0.786 145 A CB -0.007 19.095 19.000 0.171 0.000 0.804 145 A HN 0.640 nan 8.150 nan 0.000 0.479 146 R N -0.998 119.572 120.500 0.118 0.000 2.334 146 R HA 0.120 4.453 4.340 -0.010 0.000 0.216 146 R C 0.377 176.716 176.300 0.064 0.000 0.905 146 R CA -0.193 55.948 56.100 0.069 0.000 1.064 146 R CB 0.159 30.481 30.300 0.038 0.000 1.046 146 R HN 0.264 nan 8.270 nan 0.000 0.508 147 R N 1.185 121.744 120.500 0.097 0.000 2.297 147 R HA 0.173 4.507 4.340 -0.010 0.000 0.308 147 R C -0.898 175.452 176.300 0.082 0.000 1.029 147 R CA -0.116 56.010 56.100 0.043 0.000 0.929 147 R CB 1.031 31.309 30.300 -0.037 0.000 1.046 147 R HN -0.202 nan 8.270 nan 0.000 0.461 148 V N 8.422 128.300 119.914 -0.059 0.000 2.304 148 V HA 0.335 4.449 4.120 -0.010 0.000 0.269 148 V C -1.901 173.980 176.094 -0.356 0.000 1.036 148 V CA -1.809 60.413 62.300 -0.130 0.000 0.840 148 V CB 1.095 32.853 31.823 -0.108 0.000 1.036 148 V HN 0.865 nan 8.190 nan 0.000 0.466 149 P HA 0.104 nan 4.420 nan 0.000 0.262 149 P C -0.485 176.726 177.300 -0.150 0.000 1.199 149 P CA 0.369 63.390 63.100 -0.132 0.000 0.763 149 P CB 0.243 31.961 31.700 0.030 0.000 0.790 150 H N 1.423 120.499 119.070 0.011 0.000 2.499 150 H HA 0.410 4.960 4.556 -0.011 0.000 0.340 150 H C 0.697 176.021 175.328 -0.007 0.000 1.148 150 H CA -1.215 54.832 56.048 -0.000 0.000 1.215 150 H CB 1.168 30.929 29.762 -0.001 0.000 1.529 150 H HN 0.304 nan 8.280 nan 0.000 0.510 151 I N 1.826 122.473 120.570 0.129 0.000 2.618 151 I HA 0.019 4.183 4.170 -0.010 0.000 0.284 151 I C 1.231 177.376 176.117 0.047 0.000 1.146 151 I CA 1.133 62.468 61.300 0.058 0.000 1.425 151 I CB 0.566 38.587 38.000 0.034 0.000 1.383 151 I HN 1.096 nan 8.210 nan 0.000 0.562 152 G N 3.994 112.809 108.800 0.025 0.000 2.232 152 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.226 152 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.226 152 G C -0.016 174.889 174.900 0.009 0.000 0.996 152 G CA -0.490 44.619 45.100 0.015 0.000 0.626 152 G HN 0.588 nan 8.290 nan 0.000 0.509 153 D N 0.891 121.302 120.400 0.018 0.000 2.472 153 D HA 0.383 5.017 4.640 -0.010 0.000 0.237 153 D C 0.974 177.242 176.300 -0.052 0.000 1.141 153 D CA 0.050 54.046 54.000 -0.006 0.000 0.875 153 D CB 1.361 42.157 40.800 -0.007 0.000 1.192 153 D HN 0.243 nan 8.370 nan 0.000 0.450 154 V N 2.572 122.430 119.914 -0.093 0.000 2.637 154 V HA 0.252 4.366 4.120 -0.010 0.000 0.296 154 V C 0.497 176.472 176.094 -0.197 0.000 1.046 154 V CA -0.177 62.012 62.300 -0.185 0.000 1.066 154 V CB 0.924 32.545 31.823 -0.336 0.000 0.968 154 V HN 0.398 nan 8.190 nan 0.000 0.483 155 V N 3.878 123.681 119.914 -0.185 0.000 2.925 155 V HA 0.709 4.823 4.120 -0.010 0.000 0.311 155 V C -0.873 175.133 176.094 -0.146 0.000 1.104 155 V CA -0.967 61.245 62.300 -0.147 0.000 0.954 155 V CB 2.039 33.810 31.823 -0.086 0.000 1.022 155 V HN 0.601 nan 8.190 nan 0.000 0.427 156 L N 3.252 124.407 121.223 -0.115 0.000 2.322 156 L HA 0.885 5.218 4.340 -0.010 0.000 0.281 156 L C 0.393 177.238 176.870 -0.041 0.000 1.014 156 L CA -0.813 53.983 54.840 -0.074 0.000 0.815 156 L CB 1.889 43.913 42.059 -0.057 0.000 1.247 156 L HN 0.954 nan 8.230 nan 0.000 0.421 157 A N 5.279 128.084 122.820 -0.026 0.000 2.260 157 A HA 0.757 5.071 4.320 -0.010 0.000 0.308 157 A C -0.449 177.134 177.584 -0.002 0.000 1.254 157 A CA -0.335 51.695 52.037 -0.011 0.000 0.874 157 A CB 0.119 19.113 19.000 -0.010 0.000 1.153 157 A HN 0.665 nan 8.150 nan 0.000 0.527 158 I N 2.509 123.080 120.570 0.002 0.000 2.389 158 I HA 0.661 4.825 4.170 -0.010 0.000 0.288 158 I C 0.521 176.645 176.117 0.012 0.000 0.999 158 I CA -0.304 61.000 61.300 0.007 0.000 1.129 158 I CB 2.124 40.128 38.000 0.006 0.000 1.288 158 I HN 0.729 nan 8.210 nan 0.000 0.444 159 G N 3.983 112.791 108.800 0.012 0.000 2.703 159 G HA2 0.367 4.321 3.960 -0.010 0.000 0.294 159 G HA3 0.367 4.321 3.960 -0.010 0.000 0.294 159 G C -1.414 173.492 174.900 0.011 0.000 1.451 159 G CA -0.663 44.445 45.100 0.014 0.000 0.869 159 G HN 0.487 nan 8.290 nan 0.000 0.516 160 N N 2.351 121.057 118.700 0.009 0.000 3.112 160 N HA 0.330 5.063 4.740 -0.010 0.000 0.270 160 N C -2.679 172.834 175.510 0.004 0.000 1.385 160 N CA -1.298 51.757 53.050 0.009 0.000 0.986 160 N CB 1.493 39.990 38.487 0.017 0.000 1.261 160 N HN 0.278 nan 8.380 nan 0.000 0.495 161 P HA -0.103 nan 4.420 nan 0.000 0.265 161 P C 0.848 178.122 177.300 -0.043 0.000 1.187 161 P CA -0.054 63.030 63.100 -0.026 0.000 0.766 161 P CB 0.486 32.133 31.700 -0.089 0.000 0.820 162 Y N 2.764 123.070 120.300 0.011 0.000 2.556 162 Y HA -0.270 4.274 4.550 -0.011 0.000 0.290 162 Y C 1.408 177.339 175.900 0.051 0.000 1.149 162 Y CA 1.552 59.671 58.100 0.031 0.000 1.329 162 Y CB -1.554 36.924 38.460 0.030 0.000 0.975 162 Y HN 0.302 nan 8.280 nan 0.000 0.561 163 N N 0.622 118.986 118.700 -0.560 0.000 2.245 163 N HA -0.055 4.679 4.740 -0.010 0.000 0.185 163 N C 1.241 176.665 175.510 -0.143 0.000 1.036 163 N CA 1.249 54.055 53.050 -0.407 0.000 0.857 163 N CB -0.812 37.349 38.487 -0.544 0.000 1.015 163 N HN 0.384 nan 8.380 nan 0.000 0.436 164 L N -0.993 120.157 121.223 -0.122 0.000 2.556 164 L HA 0.457 4.791 4.340 -0.010 0.000 0.226 164 L C 0.770 177.629 176.870 -0.018 0.000 1.089 164 L CA 0.861 55.668 54.840 -0.055 0.000 0.864 164 L CB -0.267 41.759 42.059 -0.055 0.000 1.067 164 L HN 0.560 nan 8.230 nan 0.000 0.477 165 G N -0.029 108.765 108.800 -0.009 0.000 2.615 165 G HA2 -0.318 3.636 3.960 -0.010 0.000 0.218 165 G HA3 -0.318 3.636 3.960 -0.010 0.000 0.218 165 G C -0.505 174.402 174.900 0.012 0.000 1.339 165 G CA -0.050 45.063 45.100 0.021 0.000 0.884 165 G HN 0.442 nan 8.290 nan 0.000 0.559 166 Q N 0.018 119.831 119.800 0.023 0.000 2.269 166 Q HA 0.446 4.779 4.340 -0.010 0.000 0.300 166 Q C -0.308 175.699 176.000 0.011 0.000 1.070 166 Q CA 1.202 57.017 55.803 0.019 0.000 0.957 166 Q CB 0.059 28.812 28.738 0.025 0.000 1.131 166 Q HN 0.619 nan 8.270 nan 0.000 0.377 167 T N 5.864 120.423 114.554 0.008 0.000 2.879 167 T HA 0.449 4.793 4.350 -0.010 0.000 0.290 167 T C -0.773 173.932 174.700 0.009 0.000 0.993 167 T CA -0.656 61.447 62.100 0.006 0.000 0.975 167 T CB 0.672 69.538 68.868 -0.002 0.000 0.981 167 T HN 0.438 nan 8.240 nan 0.000 0.439 168 I N 4.230 124.808 120.570 0.012 0.000 2.354 168 I HA 0.431 4.595 4.170 -0.010 0.000 0.292 168 I C 0.904 177.030 176.117 0.015 0.000 0.989 168 I CA -0.736 60.572 61.300 0.015 0.000 1.188 168 I CB 0.793 38.808 38.000 0.024 0.000 1.342 168 I HN 0.695 nan 8.210 nan 0.000 0.457 169 T N 3.109 117.667 114.554 0.007 0.000 2.932 169 T HA 0.594 4.938 4.350 -0.010 0.000 0.289 169 T C -0.461 174.237 174.700 -0.003 0.000 1.039 169 T CA -0.796 61.307 62.100 0.005 0.000 1.024 169 T CB 2.974 71.841 68.868 -0.002 0.000 1.090 169 T HN 0.565 nan 8.240 nan 0.000 0.496 170 Q N 0.459 120.258 119.800 -0.001 0.000 2.356 170 Q HA 0.659 4.993 4.340 -0.010 0.000 0.270 170 Q C -0.702 175.280 176.000 -0.030 0.000 1.058 170 Q CA -0.584 55.207 55.803 -0.020 0.000 0.802 170 Q CB 1.799 30.551 28.738 0.025 0.000 1.303 170 Q HN 1.177 nan 8.270 nan 0.000 0.444 171 G N 2.525 111.288 108.800 -0.062 0.000 2.677 171 G HA2 0.619 4.573 3.960 -0.010 0.000 0.283 171 G HA3 0.619 4.573 3.960 -0.010 0.000 0.283 171 G C -1.127 173.729 174.900 -0.074 0.000 1.221 171 G CA -0.166 44.902 45.100 -0.054 0.000 0.851 171 G HN 0.751 nan 8.290 nan 0.000 0.504 172 I N -2.376 118.160 120.570 -0.058 0.000 3.191 172 I HA 0.659 4.823 4.170 -0.010 0.000 0.313 172 I C -0.856 175.235 176.117 -0.042 0.000 1.193 172 I CA -1.520 59.748 61.300 -0.053 0.000 0.968 172 I CB 2.274 40.253 38.000 -0.036 0.000 1.262 172 I HN 0.398 nan 8.210 nan 0.000 0.456 173 I N 2.586 123.139 120.570 -0.028 0.000 2.421 173 I HA 0.091 4.255 4.170 -0.010 0.000 0.291 173 I C 0.957 177.068 176.117 -0.008 0.000 1.089 173 I CA 0.274 61.566 61.300 -0.013 0.000 1.354 173 I CB 1.020 39.022 38.000 0.003 0.000 1.413 173 I HN 0.655 nan 8.210 nan 0.000 0.513 174 S N 4.704 120.393 115.700 -0.019 0.000 2.377 174 S HA 0.207 4.671 4.470 -0.010 0.000 0.223 174 S C 0.682 175.293 174.600 0.018 0.000 1.030 174 S CA 0.734 58.926 58.200 -0.014 0.000 0.970 174 S CB 0.183 63.353 63.200 -0.049 0.000 0.830 174 S HN 0.825 nan 8.310 nan 0.000 0.473 175 A N -0.222 122.626 122.820 0.047 0.000 2.586 175 A HA 0.664 4.978 4.320 -0.010 0.000 0.291 175 A C -0.457 177.161 177.584 0.056 0.000 1.062 175 A CA -0.730 51.356 52.037 0.082 0.000 0.666 175 A CB 0.719 19.814 19.000 0.159 0.000 1.281 175 A HN 0.145 nan 8.150 nan 0.000 0.421 176 T N -0.752 113.746 114.554 -0.094 0.000 2.551 176 T HA 0.937 5.281 4.350 -0.010 0.000 0.249 176 T C 0.647 174.942 174.700 -0.675 0.000 0.851 176 T CA 0.361 62.224 62.100 -0.395 0.000 1.149 176 T CB 0.809 69.545 68.868 -0.220 0.000 1.456 176 T HN 2.728 nan 8.240 nan 0.000 0.514 177 G N 0.566 109.014 108.800 -0.587 0.000 2.526 177 G HA2 0.004 3.958 3.960 -0.010 0.000 0.250 177 G HA3 0.004 3.958 3.960 -0.010 0.000 0.250 177 G C -1.317 173.292 174.900 -0.485 0.000 1.289 177 G CA -0.873 43.975 45.100 -0.419 0.000 0.947 177 G HN 0.728 nan 8.290 nan 0.000 0.517 178 R N -0.889 119.531 120.500 -0.134 0.000 2.664 178 R HA 0.777 5.111 4.340 -0.010 0.000 0.286 178 R C 0.089 176.559 176.300 0.283 0.000 0.967 178 R CA 0.029 56.159 56.100 0.049 0.000 0.933 178 R CB 1.764 32.079 30.300 0.025 0.000 1.146 178 R HN 1.828 nan 8.270 nan 0.000 0.468 179 I N 0.104 120.877 120.570 0.338 0.000 2.646 179 I HA 0.549 4.713 4.170 -0.010 0.000 0.265 179 I C 0.044 176.211 176.117 0.083 0.000 1.350 179 I CA 0.135 61.568 61.300 0.221 0.000 0.990 179 I CB 0.899 39.028 38.000 0.215 0.000 1.352 179 I HN 0.876 nan 8.210 nan 0.000 0.509 180 G N 1.052 109.882 108.800 0.050 0.000 2.570 180 G HA2 0.488 4.442 3.960 -0.010 0.000 0.072 180 G HA3 0.488 4.442 3.960 -0.010 0.000 0.072 180 G C -0.173 174.732 174.900 0.009 0.000 1.030 180 G CA 0.872 45.978 45.100 0.010 0.000 1.277 180 G HN 0.819 nan 8.290 nan 0.000 0.559 181 L N 0.478 121.706 121.223 0.007 0.000 2.519 181 L HA 0.439 4.773 4.340 -0.010 0.000 0.194 181 L C 1.167 178.040 176.870 0.005 0.000 1.072 181 L CA 0.443 55.285 54.840 0.003 0.000 0.845 181 L CB -0.221 41.836 42.059 -0.003 0.000 1.138 181 L HN 0.502 nan 8.230 nan 0.000 0.487 189 F N 0.694 120.674 119.950 0.051 0.000 2.613 189 F HA 0.926 5.446 4.527 -0.011 0.000 0.342 189 F C -1.461 174.412 175.800 0.122 0.000 1.066 189 F CA -1.257 56.809 58.000 0.111 0.000 1.002 189 F CB 1.052 40.162 39.000 0.183 0.000 1.319 189 F HN 0.223 nan 8.300 nan 0.000 0.495 190 L N 1.980 123.479 121.223 0.461 0.000 2.482 190 L HA 0.785 5.119 4.340 -0.010 0.000 0.269 190 L C -0.958 176.114 176.870 0.337 0.000 0.967 190 L CA -0.697 54.303 54.840 0.267 0.000 0.851 190 L CB 1.292 43.430 42.059 0.132 0.000 1.242 190 L HN 1.047 nan 8.230 nan 0.000 0.404 191 A N 2.792 125.759 122.820 0.246 0.000 2.303 191 A HA 0.880 5.194 4.320 -0.010 0.000 0.317 191 A C -0.308 177.206 177.584 -0.116 0.000 1.149 191 A CA -0.181 51.781 52.037 -0.125 0.000 0.822 191 A CB 1.297 20.190 19.000 -0.178 0.000 1.131 191 A HN 0.692 nan 8.150 nan 0.000 0.493 192 T N -0.376 114.057 114.554 -0.201 0.000 2.889 192 T HA 0.423 4.767 4.350 -0.010 0.000 0.315 192 T C -0.722 173.899 174.700 -0.131 0.000 1.291 192 T CA 0.012 62.041 62.100 -0.118 0.000 1.028 192 T CB 1.328 70.154 68.868 -0.071 0.000 1.235 192 T HN 0.696 nan 8.240 nan 0.000 0.491 193 D N 1.704 122.051 120.400 -0.088 0.000 2.328 193 D HA 0.283 4.917 4.640 -0.010 0.000 0.221 193 D C 0.781 177.048 176.300 -0.055 0.000 1.072 193 D CA -0.269 53.687 54.000 -0.074 0.000 0.850 193 D CB -0.196 40.572 40.800 -0.054 0.000 0.922 193 D HN 0.626 nan 8.370 nan 0.000 0.516 194 A N 0.446 123.233 122.820 -0.055 0.000 2.440 194 A HA 0.377 4.691 4.320 -0.010 0.000 0.251 194 A C 0.587 178.149 177.584 -0.037 0.000 1.089 194 A CA -0.430 51.583 52.037 -0.040 0.000 0.779 194 A CB 0.278 19.254 19.000 -0.039 0.000 1.022 194 A HN 0.151 nan 8.150 nan 0.000 0.492 195 S N 1.491 117.175 115.700 -0.026 0.000 2.546 195 S HA 0.257 4.721 4.470 -0.010 0.000 0.290 195 S C -0.057 174.531 174.600 -0.020 0.000 1.290 195 S CA 0.342 58.529 58.200 -0.022 0.000 1.069 195 S CB -0.149 63.043 63.200 -0.013 0.000 0.846 195 S HN 0.445 nan 8.310 nan 0.000 0.495 196 I N 4.414 124.969 120.570 -0.025 0.000 2.503 196 I HA 0.414 4.578 4.170 -0.010 0.000 0.282 196 I C -0.277 175.810 176.117 -0.049 0.000 1.059 196 I CA -0.484 60.804 61.300 -0.021 0.000 1.081 196 I CB 1.113 39.110 38.000 -0.005 0.000 1.210 196 I HN 0.519 nan 8.210 nan 0.000 0.450 197 N N 3.189 121.855 118.700 -0.057 0.000 3.283 197 N HA 0.363 5.097 4.740 -0.010 0.000 0.338 197 N C 0.792 176.230 175.510 -0.119 0.000 1.517 197 N CA -0.609 52.356 53.050 -0.141 0.000 0.733 197 N CB 0.459 38.914 38.487 -0.053 0.000 1.797 197 N HN 0.384 nan 8.380 nan 0.000 0.637 198 H N -0.227 118.884 119.070 0.069 0.000 2.456 198 H HA 0.028 4.578 4.556 -0.010 0.000 0.296 198 H C 1.759 177.150 175.328 0.106 0.000 1.079 198 H CA 1.584 57.700 56.048 0.114 0.000 1.322 198 H CB -0.209 29.627 29.762 0.123 0.000 1.388 198 H HN 0.697 nan 8.280 nan 0.000 0.538 199 G N 0.845 109.745 108.800 0.166 0.000 2.443 199 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.219 199 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.219 199 G C 1.161 176.097 174.900 0.060 0.000 1.131 199 G CA 1.126 46.281 45.100 0.092 0.000 0.775 199 G HN 0.567 nan 8.290 nan 0.000 0.547 200 N N -0.360 118.372 118.700 0.054 0.000 2.160 200 N HA 0.062 4.796 4.740 -0.010 0.000 0.226 200 N C 0.510 176.050 175.510 0.051 0.000 1.256 200 N CA 0.217 53.290 53.050 0.039 0.000 0.890 200 N CB -0.178 38.322 38.487 0.021 0.000 1.116 200 N HN 0.144 nan 8.380 nan 0.000 0.517 201 S N -0.621 115.127 115.700 0.080 0.000 2.558 201 S HA 0.425 4.889 4.470 -0.010 0.000 0.288 201 S C 1.457 176.111 174.600 0.090 0.000 1.318 201 S CA 0.248 58.517 58.200 0.115 0.000 1.056 201 S CB 0.427 63.764 63.200 0.229 0.000 0.853 201 S HN 0.861 nan 8.310 nan 0.000 0.505 202 G N 1.767 110.619 108.800 0.087 0.000 2.168 202 G HA2 -0.128 3.826 3.960 -0.010 0.000 0.263 202 G HA3 -0.128 3.826 3.960 -0.010 0.000 0.263 202 G C 0.521 175.442 174.900 0.035 0.000 0.977 202 G CA 0.171 45.300 45.100 0.048 0.000 0.659 202 G HN 1.365 nan 8.290 nan 0.000 0.533 203 G N -0.497 108.326 108.800 0.039 0.000 2.543 203 G HA2 0.799 4.753 3.960 -0.010 0.000 0.290 203 G HA3 0.799 4.753 3.960 -0.010 0.000 0.290 203 G C 0.378 175.297 174.900 0.031 0.000 1.310 203 G CA 0.272 45.389 45.100 0.029 0.000 1.025 203 G HN 1.459 nan 8.290 nan 0.000 0.502 204 A N -1.270 121.563 122.820 0.022 0.000 2.279 204 A HA 0.686 5.000 4.320 -0.010 0.000 0.303 204 A C -0.908 176.683 177.584 0.011 0.000 1.108 204 A CA -0.410 51.638 52.037 0.018 0.000 0.830 204 A CB 1.332 20.336 19.000 0.006 0.000 1.106 204 A HN 1.084 nan 8.150 nan 0.000 0.493 205 L N 2.371 123.599 121.223 0.008 0.000 2.446 205 L HA 0.622 4.956 4.340 -0.010 0.000 0.268 205 L C -0.615 176.238 176.870 -0.029 0.000 0.975 205 L CA -0.380 54.458 54.840 -0.004 0.000 0.848 205 L CB 1.691 43.760 42.059 0.017 0.000 1.225 205 L HN 0.894 nan 8.230 nan 0.000 0.410 206 V N 2.212 122.095 119.914 -0.052 0.000 3.001 206 V HA 0.763 4.877 4.120 -0.010 0.000 0.314 206 V C -0.246 175.790 176.094 -0.096 0.000 1.099 206 V CA -0.625 61.625 62.300 -0.082 0.000 0.989 206 V CB 1.817 33.595 31.823 -0.075 0.000 1.040 206 V HN 0.901 nan 8.190 nan 0.000 0.434 207 N N 1.602 120.235 118.700 -0.112 0.000 2.374 207 N HA 0.183 4.917 4.740 -0.010 0.000 0.284 207 N C 1.272 176.714 175.510 -0.114 0.000 1.280 207 N CA 0.171 53.151 53.050 -0.117 0.000 0.963 207 N CB 0.233 38.655 38.487 -0.108 0.000 1.141 207 N HN 1.040 nan 8.380 nan 0.000 0.565 208 S N -1.298 114.330 115.700 -0.120 0.000 2.507 208 S HA -0.016 4.448 4.470 -0.010 0.000 0.235 208 S C 1.502 176.101 174.600 -0.001 0.000 0.988 208 S CA 0.280 58.436 58.200 -0.073 0.000 0.944 208 S CB -0.667 62.510 63.200 -0.037 0.000 0.762 208 S HN 0.518 nan 8.310 nan 0.000 0.526 209 L N 0.294 121.499 121.223 -0.030 0.000 2.509 209 L HA 0.325 4.659 4.340 -0.010 0.000 0.222 209 L C 2.106 178.955 176.870 -0.035 0.000 1.123 209 L CA 0.523 55.349 54.840 -0.023 0.000 0.856 209 L CB -0.545 41.492 42.059 -0.037 0.000 0.985 209 L HN 0.607 nan 8.230 nan 0.000 0.456 210 G N 0.119 108.888 108.800 -0.051 0.000 2.194 210 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.236 210 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.236 210 G C 0.108 174.955 174.900 -0.088 0.000 0.987 210 G CA -0.300 44.768 45.100 -0.054 0.000 0.635 210 G HN 0.423 nan 8.290 nan 0.000 0.520 211 E N 0.361 120.489 120.200 -0.121 0.000 2.414 211 E HA 0.362 4.706 4.350 -0.010 0.000 0.263 211 E C 0.474 176.922 176.600 -0.252 0.000 1.000 211 E CA -0.491 55.794 56.400 -0.193 0.000 0.914 211 E CB 1.107 30.672 29.700 -0.224 0.000 0.948 211 E HN 0.331 nan 8.360 nan 0.000 0.444 212 L N 4.109 125.152 121.223 -0.300 0.000 2.477 212 L HA -0.060 4.274 4.340 -0.010 0.000 0.272 212 L C 0.482 177.074 176.870 -0.463 0.000 1.157 212 L CA 0.695 55.369 54.840 -0.276 0.000 0.889 212 L CB 0.375 42.328 42.059 -0.177 0.000 1.158 212 L HN 0.712 nan 8.230 nan 0.000 0.473 213 M N 3.613 123.103 119.600 -0.184 0.000 2.657 213 M HA 0.422 4.896 4.480 -0.010 0.000 0.262 213 M C 0.817 177.257 176.300 0.232 0.000 1.213 213 M CA 0.687 55.982 55.300 -0.008 0.000 1.182 213 M CB -0.252 32.345 32.600 -0.004 0.000 1.303 213 M HN 0.701 nan 8.290 nan 0.000 0.501 214 G N 0.178 109.057 108.800 0.132 0.000 2.506 214 G HA2 0.509 4.463 3.960 -0.010 0.000 0.292 214 G HA3 0.509 4.463 3.960 -0.010 0.000 0.292 214 G C -1.640 173.319 174.900 0.099 0.000 1.425 214 G CA -0.631 44.558 45.100 0.148 0.000 0.788 214 G HN -0.001 nan 8.290 nan 0.000 0.490 215 I N 2.147 122.777 120.570 0.099 0.000 2.354 215 I HA 0.241 4.405 4.170 -0.010 0.000 0.286 215 I C -0.441 175.728 176.117 0.085 0.000 1.007 215 I CA -1.125 60.223 61.300 0.080 0.000 1.167 215 I CB 0.961 39.006 38.000 0.075 0.000 1.320 215 I HN 0.333 nan 8.210 nan 0.000 0.458 216 N N 5.344 124.089 118.700 0.074 0.000 2.292 216 N HA 0.064 4.798 4.740 -0.010 0.000 0.258 216 N C 0.128 175.695 175.510 0.095 0.000 1.261 216 N CA 0.531 53.628 53.050 0.079 0.000 0.845 216 N CB 0.572 39.093 38.487 0.057 0.000 1.064 216 N HN 0.531 nan 8.380 nan 0.000 0.471 217 T N 0.815 115.433 114.554 0.107 0.000 2.838 217 T HA 0.552 4.896 4.350 -0.010 0.000 0.292 217 T C 0.127 174.863 174.700 0.061 0.000 1.113 217 T CA -0.723 61.436 62.100 0.098 0.000 1.008 217 T CB 1.257 70.180 68.868 0.092 0.000 1.259 217 T HN 0.222 nan 8.240 nan 0.000 0.520 218 L N 1.775 122.995 121.223 -0.006 0.000 2.495 218 L HA 0.496 4.829 4.340 -0.010 0.000 0.248 218 L C 0.352 177.152 176.870 -0.116 0.000 1.229 218 L CA -0.544 54.248 54.840 -0.079 0.000 0.942 218 L CB 0.965 42.909 42.059 -0.191 0.000 1.242 218 L HN 0.601 nan 8.230 nan 0.000 0.484 232 I N 1.751 122.278 120.570 -0.071 0.000 2.509 232 I HA 0.789 4.953 4.170 -0.010 0.000 0.293 232 I C 0.355 176.353 176.117 -0.197 0.000 1.020 232 I CA -0.656 60.550 61.300 -0.157 0.000 1.088 232 I CB 1.937 39.811 38.000 -0.210 0.000 1.267 232 I HN 0.051 nan 8.210 nan 0.000 0.430 233 G N 5.427 114.073 108.800 -0.258 0.000 2.454 233 G HA2 0.655 4.609 3.960 -0.010 0.000 0.329 233 G HA3 0.655 4.609 3.960 -0.010 0.000 0.329 233 G C -1.528 173.158 174.900 -0.357 0.000 1.177 233 G CA -0.349 44.640 45.100 -0.185 0.000 0.951 233 G HN 0.348 nan 8.290 nan 0.000 0.485 234 F N 0.002 119.946 119.950 -0.010 0.000 2.546 234 F HA 0.755 5.276 4.527 -0.010 0.000 0.320 234 F C 0.521 176.347 175.800 0.044 0.000 1.076 234 F CA -0.446 57.567 58.000 0.022 0.000 0.928 234 F CB 2.765 41.752 39.000 -0.021 0.000 1.189 234 F HN 0.697 nan 8.300 nan 0.000 0.465 235 A N 2.304 125.295 122.820 0.284 0.000 2.556 235 A HA 0.821 5.135 4.320 -0.010 0.000 0.294 235 A C -1.387 176.319 177.584 0.203 0.000 1.091 235 A CA -0.680 51.472 52.037 0.191 0.000 0.704 235 A CB 1.245 20.321 19.000 0.127 0.000 1.300 235 A HN 0.674 nan 8.150 nan 0.000 0.406 236 I N 2.021 122.679 120.570 0.146 0.000 2.315 236 I HA 0.294 4.458 4.170 -0.010 0.000 0.291 236 I C -2.236 173.941 176.117 0.100 0.000 1.006 236 I CA -2.061 59.310 61.300 0.118 0.000 1.265 236 I CB 1.804 39.856 38.000 0.087 0.000 1.387 236 I HN 0.341 nan 8.210 nan 0.000 0.475 237 P HA -0.088 nan 4.420 nan 0.000 0.262 237 P C 0.645 177.943 177.300 -0.004 0.000 1.182 237 P CA 0.083 63.201 63.100 0.030 0.000 0.761 237 P CB 0.201 31.853 31.700 -0.079 0.000 0.795 238 F N 2.264 122.211 119.950 -0.005 0.000 2.192 238 F HA -0.252 4.272 4.527 -0.004 0.000 0.301 238 F C 1.696 177.488 175.800 -0.013 0.000 1.079 238 F CA 1.209 59.205 58.000 -0.008 0.000 1.303 238 F CB -1.149 37.843 39.000 -0.013 0.000 1.024 238 F HN 0.184 nan 8.300 nan 0.000 0.494 239 Q N 0.947 120.177 119.800 -0.950 0.000 2.124 239 Q HA -0.135 4.199 4.340 -0.010 0.000 0.202 239 Q C 2.376 178.212 176.000 -0.275 0.000 0.977 239 Q CA 1.633 57.045 55.803 -0.652 0.000 0.850 239 Q CB -0.724 27.599 28.738 -0.692 0.000 0.901 239 Q HN 0.583 nan 8.270 nan 0.000 0.429 240 L N 0.439 121.538 121.223 -0.206 0.000 2.095 240 L HA 0.061 4.395 4.340 -0.010 0.000 0.204 240 L C 2.151 178.987 176.870 -0.057 0.000 1.080 240 L CA 1.843 56.620 54.840 -0.105 0.000 0.759 240 L CB -0.827 41.188 42.059 -0.074 0.000 0.914 240 L HN 0.083 nan 8.230 nan 0.000 0.439 241 A N -1.280 121.522 122.820 -0.029 0.000 1.940 241 A HA -0.217 4.097 4.320 -0.010 0.000 0.219 241 A C 2.258 179.843 177.584 0.002 0.000 1.176 241 A CA 2.335 54.377 52.037 0.009 0.000 0.631 241 A CB -1.263 17.767 19.000 0.050 0.000 0.814 241 A HN 0.516 nan 8.150 nan 0.000 0.446 242 T N -0.093 114.460 114.554 -0.003 0.000 2.622 242 T HA -0.168 4.176 4.350 -0.010 0.000 0.266 242 T C 1.959 176.639 174.700 -0.034 0.000 1.047 242 T CA 1.832 63.927 62.100 -0.007 0.000 1.159 242 T CB -0.247 68.621 68.868 0.000 0.000 0.863 242 T HN 0.562 nan 8.240 nan 0.000 0.422 243 K N 0.440 120.812 120.400 -0.047 0.000 2.044 243 K HA -0.088 4.226 4.320 -0.010 0.000 0.210 243 K C 2.238 178.812 176.600 -0.042 0.000 1.049 243 K CA 1.454 57.712 56.287 -0.048 0.000 0.927 243 K CB -0.433 32.035 32.500 -0.053 0.000 0.713 243 K HN 0.365 nan 8.250 nan 0.000 0.443 244 I N 0.859 121.408 120.570 -0.034 0.000 2.226 244 I HA -0.301 3.863 4.170 -0.010 0.000 0.245 244 I C 2.673 178.771 176.117 -0.033 0.000 1.100 244 I CA 1.066 62.350 61.300 -0.026 0.000 1.374 244 I CB -0.208 37.784 38.000 -0.013 0.000 1.057 244 I HN 0.282 nan 8.210 nan 0.000 0.413 245 M N 0.849 120.427 119.600 -0.037 0.000 2.067 245 M HA -0.251 4.223 4.480 -0.010 0.000 0.260 245 M C 1.741 177.981 176.300 -0.100 0.000 1.069 245 M CA 2.096 57.361 55.300 -0.058 0.000 1.117 245 M CB -0.268 32.299 32.600 -0.054 0.000 1.334 245 M HN 0.136 nan 8.290 nan 0.000 0.407 246 D N 0.411 120.752 120.400 -0.099 0.000 2.133 246 D HA -0.215 4.418 4.640 -0.010 0.000 0.195 246 D C 1.847 178.093 176.300 -0.091 0.000 0.997 246 D CA 1.469 55.400 54.000 -0.114 0.000 0.840 246 D CB -0.367 40.383 40.800 -0.084 0.000 0.947 246 D HN 0.429 nan 8.370 nan 0.000 0.452 247 K N 0.260 120.622 120.400 -0.063 0.000 2.103 247 K HA -0.000 4.314 4.320 -0.010 0.000 0.204 247 K C 2.088 178.664 176.600 -0.042 0.000 1.052 247 K CA 0.434 56.693 56.287 -0.046 0.000 0.945 247 K CB -0.056 32.424 32.500 -0.033 0.000 0.722 247 K HN 0.100 nan 8.250 nan 0.000 0.443 248 L N 1.250 122.447 121.223 -0.043 0.000 2.275 248 L HA -0.101 4.233 4.340 -0.010 0.000 0.215 248 L C 1.598 178.449 176.870 -0.032 0.000 1.119 248 L CA 0.270 55.093 54.840 -0.029 0.000 0.790 248 L CB -0.222 41.825 42.059 -0.019 0.000 0.919 248 L HN 0.244 nan 8.230 nan 0.000 0.443 249 I N 0.538 121.065 120.570 -0.071 0.000 3.334 249 I HA -0.095 4.069 4.170 -0.010 0.000 0.282 249 I C 1.376 177.473 176.117 -0.033 0.000 1.313 249 I CA 0.400 61.655 61.300 -0.075 0.000 1.396 249 I CB -1.525 36.361 38.000 -0.191 0.000 1.054 249 I HN 0.382 nan 8.210 nan 0.000 0.495 250 R N 2.797 123.281 120.500 -0.026 0.000 2.539 250 R HA 0.222 4.556 4.340 -0.010 0.000 0.275 250 R C -0.858 175.442 176.300 -0.000 0.000 1.077 250 R CA -0.169 55.922 56.100 -0.014 0.000 1.097 250 R CB 0.216 30.507 30.300 -0.015 0.000 1.018 250 R HN 0.139 nan 8.270 nan 0.000 0.483 251 D N 1.528 121.929 120.400 0.003 0.000 2.772 251 D HA 0.209 4.843 4.640 -0.010 0.000 0.326 251 D C 0.404 176.708 176.300 0.007 0.000 1.207 251 D CA -0.650 53.356 54.000 0.009 0.000 0.777 251 D CB 0.884 41.694 40.800 0.016 0.000 1.169 251 D HN 0.740 nan 8.370 nan 0.000 0.506 252 G N 0.000 108.803 108.800 0.004 0.000 5.446 252 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 252 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 252 G CA 0.000 45.102 45.100 0.003 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925