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 2aep_1_A DATA FIRST_RESID 82 DATA SEQUENCE AEYRNWSKPQ cKITGFAPFS KDNSIRLSAG GDIWVTREPY VScDPDKcYQ DATA SEQUENCE FALGQGTTLN NRHSNDTVHD RTPYRTLLMN ELGVPFHLGT KQVcIAWSSS DATA SEQUENCE ScHDGKAWLH VcVTGHDENA TASFIYDGRL VDSIGSWSKK ILRTQESEcV DATA SEQUENCE cINGTcTVVM TDGSASGRAD TKILFIEEGK IVHISPLSGS AQHVEEcScY DATA SEQUENCE PRYPGVRcVc RDNWKGSNRP IVDINVKDYS IVSSYVcSGL VGDTPRKNDS DATA SEQUENCE SSSSHcLNPN NEEGGHGVKG WAFDDGNDVW MGRTISEKFR SGYETFKVIE DATA SEQUENCE GWSKPNSKLQ INRQVIVDRG NRSGYSGIFS VEGKScINRc FYVELIRGRK DATA SEQUENCE QETEVWWTSN SIVVFcGTSG TYGTGSWPDG ADINLMPI 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 82 A HA 0.000 nan 4.320 nan 0.000 0.244 82 A C 0.000 177.507 177.584 -0.128 0.000 1.274 82 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 82 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 83 E N 0.636 120.768 120.200 -0.113 0.000 2.263 83 E HA 0.488 4.838 4.350 -0.000 0.000 0.264 83 E C -1.329 175.221 176.600 -0.082 0.000 0.923 83 E CA -0.615 55.705 56.400 -0.132 0.000 0.802 83 E CB 1.315 30.973 29.700 -0.070 0.000 1.228 83 E HN 0.550 nan 8.360 nan 0.000 0.417 84 Y N 1.189 121.482 120.300 -0.013 0.000 2.511 84 Y HA 0.009 4.559 4.550 -0.000 0.000 0.332 84 Y C 1.247 177.111 175.900 -0.060 0.000 1.177 84 Y CA 0.273 58.368 58.100 -0.009 0.000 1.422 84 Y CB 0.289 38.759 38.460 0.017 0.000 1.271 84 Y HN 0.085 nan 8.280 nan 0.000 0.550 85 R N 2.513 123.057 120.500 0.073 0.000 2.590 85 R HA 0.010 4.350 4.340 -0.000 0.000 0.274 85 R C 0.387 176.646 176.300 -0.068 0.000 1.061 85 R CA 0.190 56.178 56.100 -0.187 0.000 1.081 85 R CB 0.364 30.367 30.300 -0.495 0.000 0.984 85 R HN 0.785 nan 8.270 nan 0.000 0.448 86 N N 0.657 119.287 118.700 -0.116 0.000 2.210 86 N HA -0.049 4.691 4.740 -0.000 0.000 0.203 86 N C -0.399 175.242 175.510 0.219 0.000 1.175 86 N CA -0.521 52.587 53.050 0.097 0.000 0.894 86 N CB 0.023 38.540 38.487 0.050 0.000 1.041 86 N HN 0.747 nan 8.380 nan 0.000 0.506 87 W N 1.303 122.615 121.300 0.021 0.000 4.973 87 W HA -0.234 4.426 4.660 -0.000 0.000 0.350 87 W C -0.133 176.340 176.519 -0.077 0.000 1.280 87 W CA 0.609 57.965 57.345 0.018 0.000 0.854 87 W CB -2.526 26.996 29.460 0.103 0.000 2.367 87 W HN 0.313 nan 8.180 nan 0.000 1.511 88 S N -0.318 115.286 115.700 -0.160 0.000 3.983 88 S HA 0.534 5.003 4.470 -0.000 0.000 0.194 88 S C 0.162 174.637 174.600 -0.209 0.000 1.464 88 S CA -0.451 57.448 58.200 -0.502 0.000 1.021 88 S CB 0.336 62.988 63.200 -0.914 0.000 1.424 88 S HN 0.255 nan 8.310 nan 0.000 0.473 89 K N 1.706 122.077 120.400 -0.048 0.000 2.435 89 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 89 K C -2.765 173.855 176.600 0.033 0.000 0.954 89 K CA -2.313 53.966 56.287 -0.014 0.000 0.820 89 K CB 1.761 34.261 32.500 0.001 0.000 1.292 89 K HN 0.206 nan 8.250 nan 0.000 0.436 90 P HA -0.040 nan 4.420 nan 0.000 0.272 90 P C -1.078 176.241 177.300 0.032 0.000 1.240 90 P CA -0.327 62.797 63.100 0.041 0.000 0.791 90 P CB 0.574 32.291 31.700 0.029 0.000 0.978 91 Q N 0.267 120.085 119.800 0.030 0.000 2.300 91 Q HA 0.100 4.440 4.340 -0.000 0.000 0.280 91 Q C -0.515 175.472 176.000 -0.022 0.000 1.033 91 Q CA -0.253 55.543 55.803 -0.012 0.000 0.903 91 Q CB 0.122 28.856 28.738 -0.007 0.000 1.195 91 Q HN 0.450 nan 8.270 nan 0.000 0.386 92 c N 4.238 122.801 118.600 -0.063 0.000 2.665 92 c HA 0.030 4.600 4.570 -0.000 0.000 0.416 92 c C 0.565 174.626 174.090 -0.048 0.000 1.305 92 c CA -0.287 56.004 56.329 -0.063 0.000 1.903 92 c CB -0.340 42.106 42.510 -0.106 0.000 2.704 92 c HN 0.856 nan 8.230 nan 0.000 0.629 93 K N 1.734 122.118 120.400 -0.027 0.000 2.484 93 K HA 0.271 4.591 4.320 -0.000 0.000 0.280 93 K C -1.037 175.525 176.600 -0.063 0.000 1.013 93 K CA 0.434 56.718 56.287 -0.006 0.000 1.029 93 K CB 0.146 32.649 32.500 0.005 0.000 0.902 93 K HN 0.558 nan 8.250 nan 0.000 0.481 94 I N 4.434 124.968 120.570 -0.060 0.000 2.439 94 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 94 I C 0.687 176.705 176.117 -0.165 0.000 1.021 94 I CA -0.337 60.794 61.300 -0.282 0.000 1.091 94 I CB 2.104 39.757 38.000 -0.578 0.000 1.242 94 I HN 0.864 nan 8.210 nan 0.000 0.439 95 T N 1.050 115.522 114.554 -0.136 0.000 3.069 95 T HA 0.643 4.993 4.350 -0.000 0.000 0.252 95 T C 0.705 175.499 174.700 0.157 0.000 1.053 95 T CA 0.175 62.353 62.100 0.130 0.000 0.964 95 T CB 0.257 69.221 68.868 0.160 0.000 1.005 95 T HN 0.875 nan 8.240 nan 0.000 0.532 96 G N 0.745 109.207 108.800 -0.565 0.000 2.302 96 G HA2 0.346 4.306 3.960 -0.000 0.000 0.264 96 G HA3 0.346 4.306 3.960 -0.000 0.000 0.264 96 G C -1.913 172.283 174.900 -1.174 0.000 1.335 96 G CA -1.108 43.518 45.100 -0.789 0.000 0.982 96 G HN 0.231 nan 8.290 nan 0.000 0.473 97 F N 0.582 120.325 119.950 -0.346 0.000 2.576 97 F HA 0.830 5.357 4.527 -0.000 0.000 0.313 97 F C 0.594 176.335 175.800 -0.097 0.000 1.078 97 F CA -0.205 57.734 58.000 -0.102 0.000 0.921 97 F CB 2.505 41.637 39.000 0.219 0.000 1.232 97 F HN 0.886 nan 8.300 nan 0.000 0.459 98 A N 2.368 125.232 122.820 0.073 0.000 2.355 98 A HA 0.878 5.197 4.320 -0.000 0.000 0.324 98 A C -2.892 174.325 177.584 -0.612 0.000 1.117 98 A CA -2.184 49.775 52.037 -0.130 0.000 0.785 98 A CB 1.055 20.002 19.000 -0.090 0.000 1.254 98 A HN 0.428 nan 8.150 nan 0.000 0.453 99 P HA 0.138 nan 4.420 nan 0.000 0.265 99 P C -0.295 176.627 177.300 -0.630 0.000 1.193 99 P CA 0.451 62.627 63.100 -1.541 0.000 0.765 99 P CB 0.254 31.272 31.700 -1.136 0.000 0.823 100 F N 1.545 121.071 119.950 -0.708 0.000 2.581 100 F HA 0.356 4.882 4.527 -0.000 0.000 0.278 100 F C 0.430 176.082 175.800 -0.248 0.000 1.000 100 F CA 0.526 58.317 58.000 -0.350 0.000 1.230 100 F CB 0.478 39.342 39.000 -0.227 0.000 1.008 100 F HN 0.288 nan 8.300 nan 0.000 0.695 101 S N 0.133 115.667 115.700 -0.277 0.000 2.567 101 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 101 S C -1.763 172.737 174.600 -0.166 0.000 1.152 101 S CA -0.664 57.355 58.200 -0.303 0.000 0.835 101 S CB 1.548 64.521 63.200 -0.379 0.000 1.115 101 S HN 0.183 nan 8.310 nan 0.000 0.459 102 K N 1.139 121.458 120.400 -0.135 0.000 2.557 102 K HA 0.341 4.660 4.320 -0.000 0.000 0.257 102 K C -1.039 175.518 176.600 -0.071 0.000 0.933 102 K CA -0.452 55.804 56.287 -0.052 0.000 0.820 102 K CB 1.207 33.715 32.500 0.014 0.000 1.330 102 K HN 0.675 nan 8.250 nan 0.000 0.432 103 D N 2.145 122.509 120.400 -0.061 0.000 2.423 103 D HA -0.005 4.635 4.640 -0.000 0.000 0.208 103 D C -0.264 176.006 176.300 -0.051 0.000 1.068 103 D CA 0.179 54.121 54.000 -0.096 0.000 0.860 103 D CB 0.096 40.788 40.800 -0.180 0.000 0.992 103 D HN 0.639 nan 8.370 nan 0.000 0.504 104 N N 0.374 119.074 118.700 -0.001 0.000 2.735 104 N HA -0.207 4.532 4.740 -0.000 0.000 0.248 104 N C 0.989 176.505 175.510 0.009 0.000 1.083 104 N CA 0.967 54.030 53.050 0.022 0.000 0.703 104 N CB -1.718 36.780 38.487 0.020 0.000 1.005 104 N HN 0.514 nan 8.380 nan 0.000 0.550 105 S N -0.948 114.754 115.700 0.003 0.000 2.406 105 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 105 S C 1.870 176.467 174.600 -0.005 0.000 1.020 105 S CA 0.423 58.622 58.200 -0.003 0.000 0.965 105 S CB 0.155 63.358 63.200 0.005 0.000 0.798 105 S HN 0.286 nan 8.310 nan 0.000 0.488 106 I N 2.366 122.940 120.570 0.008 0.000 2.286 106 I HA -0.015 4.155 4.170 -0.000 0.000 0.245 106 I C 2.802 178.916 176.117 -0.005 0.000 1.104 106 I CA 1.046 62.332 61.300 -0.022 0.000 1.397 106 I CB -1.347 36.684 38.000 0.051 0.000 1.072 106 I HN 0.320 nan 8.210 nan 0.000 0.417 107 R N 0.605 121.123 120.500 0.029 0.000 2.103 107 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 107 R C 2.362 178.667 176.300 0.008 0.000 1.142 107 R CA 1.268 57.386 56.100 0.030 0.000 0.960 107 R CB -0.410 29.912 30.300 0.038 0.000 0.858 107 R HN 0.318 nan 8.270 nan 0.000 0.439 108 L N 0.442 121.663 121.223 -0.003 0.000 2.141 108 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 108 L C 2.545 179.401 176.870 -0.024 0.000 1.094 108 L CA 1.340 56.173 54.840 -0.011 0.000 0.763 108 L CB -0.476 41.577 42.059 -0.011 0.000 0.908 108 L HN 0.305 nan 8.230 nan 0.000 0.437 109 S N 0.005 115.677 115.700 -0.047 0.000 2.474 109 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 109 S C 1.895 176.445 174.600 -0.084 0.000 0.997 109 S CA 0.700 58.846 58.200 -0.089 0.000 0.949 109 S CB -0.172 62.927 63.200 -0.169 0.000 0.766 109 S HN 0.330 nan 8.310 nan 0.000 0.517 110 A N 0.722 123.517 122.820 -0.041 0.000 2.208 110 A HA 0.541 4.861 4.320 -0.000 0.000 0.209 110 A C 1.439 179.021 177.584 -0.004 0.000 1.161 110 A CA 0.483 52.516 52.037 -0.007 0.000 0.782 110 A CB -0.474 18.542 19.000 0.027 0.000 0.816 110 A HN 0.776 nan 8.150 nan 0.000 0.477 111 G N -0.923 107.869 108.800 -0.013 0.000 4.632 111 G HA2 0.559 4.519 3.960 -0.000 0.000 0.244 111 G HA3 0.559 4.519 3.960 -0.000 0.000 0.244 111 G C -0.028 174.861 174.900 -0.018 0.000 1.070 111 G CA 0.421 45.514 45.100 -0.011 0.000 0.791 111 G HN 1.200 nan 8.290 nan 0.000 0.544 112 G N 0.126 108.910 108.800 -0.026 0.000 2.339 112 G HA2 0.355 4.315 3.960 -0.000 0.000 0.302 112 G HA3 0.355 4.315 3.960 -0.000 0.000 0.302 112 G C -1.995 172.881 174.900 -0.040 0.000 1.425 112 G CA -0.902 44.182 45.100 -0.027 0.000 0.899 112 G HN 0.018 nan 8.290 nan 0.000 0.619 113 D N 1.127 121.506 120.400 -0.034 0.000 2.443 113 D HA 0.439 5.079 4.640 -0.000 0.000 0.221 113 D C 0.012 176.284 176.300 -0.046 0.000 1.097 113 D CA 0.005 53.965 54.000 -0.067 0.000 0.865 113 D CB 1.472 42.221 40.800 -0.085 0.000 1.034 113 D HN 0.201 nan 8.370 nan 0.000 0.511 114 I N 1.519 122.051 120.570 -0.063 0.000 2.465 114 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 114 I C 0.088 176.201 176.117 -0.007 0.000 1.014 114 I CA -0.923 60.389 61.300 0.019 0.000 1.093 114 I CB 1.081 39.095 38.000 0.023 0.000 1.267 114 I HN 0.204 nan 8.210 nan 0.000 0.431 115 W N 4.985 126.283 121.300 -0.002 0.000 2.314 115 W HA 0.097 4.757 4.660 -0.000 0.000 0.339 115 W C 0.486 176.980 176.519 -0.041 0.000 1.293 115 W CA 0.204 57.530 57.345 -0.031 0.000 1.288 115 W CB 0.209 29.634 29.460 -0.057 0.000 1.186 115 W HN 0.138 nan 8.180 nan 0.000 0.566 116 V N 4.328 124.355 119.914 0.188 0.000 2.508 116 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 116 V C 0.592 176.802 176.094 0.194 0.000 1.041 116 V CA -0.168 62.214 62.300 0.137 0.000 1.016 116 V CB 0.043 31.933 31.823 0.111 0.000 0.984 116 V HN 0.605 nan 8.190 nan 0.000 0.478 117 T N 3.715 118.351 114.554 0.138 0.000 2.887 117 T HA 0.827 5.176 4.350 -0.000 0.000 0.292 117 T C -0.517 174.236 174.700 0.088 0.000 1.087 117 T CA -0.997 61.153 62.100 0.084 0.000 1.009 117 T CB 2.734 71.633 68.868 0.051 0.000 1.203 117 T HN 0.564 nan 8.240 nan 0.000 0.518 118 R N -0.617 119.915 120.500 0.054 0.000 2.829 118 R HA 0.438 4.778 4.340 -0.000 0.000 0.267 118 R C -1.182 175.144 176.300 0.044 0.000 1.051 118 R CA -0.846 55.279 56.100 0.043 0.000 0.927 118 R CB 1.104 31.409 30.300 0.008 0.000 1.292 118 R HN 0.862 nan 8.270 nan 0.000 0.445 119 E N 0.304 120.522 120.200 0.029 0.000 2.210 119 E HA -0.156 4.194 4.350 -0.000 0.000 0.201 119 E C -2.473 174.267 176.600 0.235 0.000 1.339 119 E CA 0.506 57.004 56.400 0.163 0.000 0.699 119 E CB -1.226 28.591 29.700 0.194 0.000 1.126 119 E HN 0.250 nan 8.360 nan 0.000 0.355 120 P HA 0.327 nan 4.420 nan 0.000 0.276 120 P C -0.491 176.768 177.300 -0.069 0.000 1.261 120 P CA -0.204 62.941 63.100 0.075 0.000 0.800 120 P CB 0.658 32.418 31.700 0.099 0.000 1.066 121 Y N -3.229 116.828 120.300 -0.405 0.000 2.818 121 Y HA 0.654 5.204 4.550 -0.000 0.000 0.341 121 Y C -1.899 173.772 175.900 -0.382 0.000 1.283 121 Y CA -1.271 56.285 58.100 -0.906 0.000 1.075 121 Y CB 0.220 38.431 38.460 -0.415 0.000 1.370 121 Y HN 0.137 nan 8.280 nan 0.000 0.448 122 V N 1.063 120.908 119.914 -0.116 0.000 2.876 122 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 122 V C -0.821 175.281 176.094 0.013 0.000 1.085 122 V CA -0.389 61.807 62.300 -0.174 0.000 0.945 122 V CB 1.739 33.108 31.823 -0.756 0.000 1.017 122 V HN 0.905 nan 8.190 nan 0.000 0.428 123 S N 1.645 117.497 115.700 0.253 0.000 2.537 123 S HA 0.675 5.145 4.470 -0.000 0.000 0.270 123 S C -1.326 173.664 174.600 0.649 0.000 1.142 123 S CA -0.365 58.120 58.200 0.476 0.000 0.870 123 S CB 1.513 65.096 63.200 0.637 0.000 1.112 123 S HN 0.847 nan 8.310 nan 0.000 0.466 124 c N 3.372 122.329 118.600 0.595 0.000 2.455 124 c HA 0.703 5.273 4.570 -0.000 0.000 0.320 124 c C 0.020 174.324 174.090 0.357 0.000 1.226 124 c CA -0.898 55.752 56.329 0.537 0.000 1.569 124 c CB 0.763 43.520 42.510 0.411 0.000 2.200 124 c HN 1.010 nan 8.230 nan 0.000 0.491 125 D N 2.231 122.798 120.400 0.278 0.000 2.447 125 D HA 0.258 4.898 4.640 -0.000 0.000 0.265 125 D C -1.957 174.225 176.300 -0.196 0.000 1.250 125 D CA -1.488 52.319 54.000 -0.322 0.000 1.046 125 D CB -0.235 40.255 40.800 -0.517 0.000 1.095 125 D HN 0.190 nan 8.370 nan 0.000 0.555 126 P HA -0.044 nan 4.420 nan 0.000 0.221 126 P C 0.261 177.511 177.300 -0.083 0.000 1.145 126 P CA 1.109 64.094 63.100 -0.191 0.000 0.795 126 P CB 0.190 31.764 31.700 -0.211 0.000 0.775 127 D N -1.182 119.193 120.400 -0.041 0.000 2.431 127 D HA 0.077 4.717 4.640 -0.000 0.000 0.227 127 D C 0.866 177.192 176.300 0.042 0.000 1.030 127 D CA 0.759 54.762 54.000 0.005 0.000 0.897 127 D CB 0.587 41.391 40.800 0.007 0.000 1.058 127 D HN 0.353 nan 8.370 nan 0.000 0.500 128 K N -1.000 119.452 120.400 0.086 0.000 2.579 128 K HA 0.509 4.829 4.320 -0.000 0.000 0.284 128 K C -1.387 175.277 176.600 0.108 0.000 0.990 128 K CA -0.751 55.565 56.287 0.048 0.000 0.880 128 K CB 1.416 33.870 32.500 -0.077 0.000 1.488 128 K HN -0.190 nan 8.250 nan 0.000 0.425 129 c N 0.801 119.395 118.600 -0.009 0.000 2.364 129 c HA 0.611 5.181 4.570 -0.000 0.000 0.356 129 c C -0.977 172.948 174.090 -0.274 0.000 1.201 129 c CA -0.260 56.107 56.329 0.064 0.000 2.227 129 c CB -0.449 42.140 42.510 0.131 0.000 2.387 129 c HN 0.676 nan 8.230 nan 0.000 0.546 130 Y N 0.600 120.906 120.300 0.010 0.000 2.477 130 Y HA 0.463 5.013 4.550 -0.000 0.000 0.347 130 Y C 0.048 175.794 175.900 -0.256 0.000 0.981 130 Y CA -0.700 57.279 58.100 -0.202 0.000 1.033 130 Y CB 1.254 39.491 38.460 -0.372 0.000 1.245 130 Y HN 0.646 nan 8.280 nan 0.000 0.455 131 Q N 1.873 121.531 119.800 -0.237 0.000 2.245 131 Q HA 0.742 5.082 4.340 -0.000 0.000 0.256 131 Q C -1.829 174.022 176.000 -0.248 0.000 0.942 131 Q CA -0.615 55.067 55.803 -0.201 0.000 0.896 131 Q CB 2.029 30.612 28.738 -0.260 0.000 1.272 131 Q HN 0.568 nan 8.270 nan 0.000 0.442 132 F N 0.126 119.934 119.950 -0.237 0.000 2.603 132 F HA 0.885 5.412 4.527 -0.000 0.000 0.317 132 F C -0.287 175.260 175.800 -0.422 0.000 1.066 132 F CA -0.738 56.967 58.000 -0.492 0.000 0.941 132 F CB 2.696 40.952 39.000 -1.241 0.000 1.291 132 F HN 0.890 nan 8.300 nan 0.000 0.472 133 A N 1.276 123.873 122.820 -0.371 0.000 2.586 133 A HA 0.691 5.010 4.320 -0.000 0.000 0.291 133 A C -2.103 175.266 177.584 -0.357 0.000 1.062 133 A CA -0.820 51.033 52.037 -0.306 0.000 0.666 133 A CB 1.097 19.975 19.000 -0.204 0.000 1.281 133 A HN 0.692 nan 8.150 nan 0.000 0.421 134 L N 2.284 123.406 121.223 -0.168 0.000 2.268 134 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 134 L C 1.251 178.028 176.870 -0.154 0.000 1.064 134 L CA -0.410 54.348 54.840 -0.136 0.000 0.824 134 L CB 0.653 42.721 42.059 0.014 0.000 1.202 134 L HN 0.961 nan 8.230 nan 0.000 0.433 135 G N 2.060 110.693 108.800 -0.277 0.000 2.664 135 G HA2 0.056 4.016 3.960 -0.000 0.000 0.242 135 G HA3 0.056 4.016 3.960 -0.000 0.000 0.242 135 G C 0.378 175.342 174.900 0.107 0.000 1.225 135 G CA -0.307 44.720 45.100 -0.122 0.000 0.849 135 G HN 0.653 nan 8.290 nan 0.000 0.581 136 Q N 0.038 119.989 119.800 0.252 0.000 2.188 136 Q HA 0.186 4.526 4.340 -0.000 0.000 0.212 136 Q C 1.442 177.624 176.000 0.302 0.000 0.846 136 Q CA 0.425 56.381 55.803 0.255 0.000 0.989 136 Q CB 0.868 29.738 28.738 0.220 0.000 1.114 136 Q HN 1.167 nan 8.270 nan 0.000 0.488 137 G N 1.585 110.644 108.800 0.432 0.000 2.198 137 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 137 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 137 G C 0.173 175.079 174.900 0.010 0.000 1.025 137 G CA 1.081 46.386 45.100 0.341 0.000 0.769 137 G HN 0.389 nan 8.290 nan 0.000 0.507 138 T N -1.152 113.366 114.554 -0.060 0.000 2.840 138 T HA 0.684 5.034 4.350 -0.000 0.000 0.317 138 T C 0.388 174.890 174.700 -0.329 0.000 1.401 138 T CA 0.857 62.818 62.100 -0.232 0.000 1.028 138 T CB 1.201 70.048 68.868 -0.034 0.000 1.317 138 T HN 1.093 nan 8.240 nan 0.000 0.495 139 T N 1.514 115.842 114.554 -0.377 0.000 2.824 139 T HA 0.485 4.835 4.350 -0.000 0.000 0.277 139 T C 1.460 176.055 174.700 -0.175 0.000 0.975 139 T CA -0.627 61.290 62.100 -0.305 0.000 0.966 139 T CB 0.877 69.555 68.868 -0.316 0.000 1.054 139 T HN 0.585 nan 8.240 nan 0.000 0.533 140 L N 0.138 121.236 121.223 -0.208 0.000 2.049 140 L HA 0.179 4.519 4.340 -0.000 0.000 0.203 140 L C 1.314 178.048 176.870 -0.228 0.000 1.074 140 L CA 0.986 55.635 54.840 -0.319 0.000 0.749 140 L CB -0.217 41.525 42.059 -0.528 0.000 0.907 140 L HN 0.638 nan 8.230 nan 0.000 0.439 141 N N 2.151 120.752 118.700 -0.166 0.000 2.895 141 N HA 0.040 4.780 4.740 -0.000 0.000 0.277 141 N C -1.338 174.144 175.510 -0.047 0.000 1.185 141 N CA 0.234 53.240 53.050 -0.073 0.000 1.106 141 N CB -0.887 37.565 38.487 -0.060 0.000 1.422 141 N HN 0.359 nan 8.380 nan 0.000 0.521 142 N N 1.226 119.915 118.700 -0.018 0.000 2.647 142 N HA 0.140 4.880 4.740 -0.000 0.000 0.259 142 N C 0.319 175.835 175.510 0.009 0.000 1.098 142 N CA -0.356 52.691 53.050 -0.005 0.000 0.984 142 N CB 0.994 39.472 38.487 -0.015 0.000 1.683 142 N HN 0.101 nan 8.380 nan 0.000 0.501 143 R N 1.242 121.711 120.500 -0.051 0.000 2.189 143 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 143 R C 0.601 176.796 176.300 -0.176 0.000 1.092 143 R CA 1.000 57.021 56.100 -0.131 0.000 0.989 143 R CB -0.501 29.665 30.300 -0.225 0.000 0.876 143 R HN 0.621 nan 8.270 nan 0.000 0.457 144 H N -0.282 118.770 119.070 -0.030 0.000 2.559 144 H HA -0.019 4.537 4.556 -0.000 0.000 0.273 144 H C 1.927 177.278 175.328 0.038 0.000 1.000 144 H CA 1.233 57.267 56.048 -0.022 0.000 1.195 144 H CB 0.135 29.854 29.762 -0.071 0.000 1.368 144 H HN 0.202 nan 8.280 nan 0.000 0.592 145 S N -0.235 115.555 115.700 0.150 0.000 2.555 145 S HA -0.098 4.372 4.470 -0.000 0.000 0.230 145 S C 1.088 175.858 174.600 0.282 0.000 0.978 145 S CA -0.211 58.115 58.200 0.211 0.000 0.934 145 S CB -0.182 63.135 63.200 0.195 0.000 0.766 145 S HN 0.262 nan 8.310 nan 0.000 0.533 146 N N 2.901 121.716 118.700 0.193 0.000 2.468 146 N HA 0.053 4.793 4.740 -0.000 0.000 0.265 146 N C -0.434 175.199 175.510 0.205 0.000 1.199 146 N CA 0.778 53.939 53.050 0.185 0.000 0.928 146 N CB -0.047 38.439 38.487 -0.002 0.000 1.059 146 N HN 0.295 nan 8.380 nan 0.000 0.467 147 D N 1.741 122.292 120.400 0.252 0.000 2.760 147 D HA -0.151 4.489 4.640 -0.000 0.000 0.244 147 D C -0.244 176.177 176.300 0.201 0.000 1.123 147 D CA 1.282 55.409 54.000 0.210 0.000 0.719 147 D CB -1.121 39.824 40.800 0.242 0.000 1.045 147 D HN 0.626 nan 8.370 nan 0.000 0.426 148 T N -3.240 111.424 114.554 0.184 0.000 3.223 148 T HA 0.197 4.547 4.350 -0.000 0.000 0.259 148 T C 1.640 176.391 174.700 0.085 0.000 1.015 148 T CA 0.263 62.473 62.100 0.183 0.000 0.908 148 T CB 0.867 69.872 68.868 0.228 0.000 1.054 148 T HN 0.139 nan 8.240 nan 0.000 0.567 149 V N 1.614 121.486 119.914 -0.070 0.000 2.970 149 V HA -0.029 4.091 4.120 -0.000 0.000 0.260 149 V C 0.640 176.607 176.094 -0.212 0.000 1.100 149 V CA 0.807 63.012 62.300 -0.158 0.000 1.122 149 V CB -0.720 30.966 31.823 -0.228 0.000 0.721 149 V HN 0.623 nan 8.190 nan 0.000 0.483 150 H N 0.781 119.888 119.070 0.063 0.000 2.652 150 H HA 0.157 4.713 4.556 -0.000 0.000 0.349 150 H C 0.646 175.978 175.328 0.006 0.000 1.099 150 H CA 0.101 56.164 56.048 0.025 0.000 1.417 150 H CB 1.134 30.909 29.762 0.022 0.000 1.457 150 H HN 0.301 nan 8.280 nan 0.000 0.568 151 D N 1.907 122.345 120.400 0.064 0.000 2.234 151 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 151 D C 0.288 176.553 176.300 -0.059 0.000 0.962 151 D CA 1.132 55.134 54.000 0.003 0.000 0.855 151 D CB 0.523 41.307 40.800 -0.028 0.000 0.951 151 D HN 0.417 nan 8.370 nan 0.000 0.500 152 R N 0.043 120.435 120.500 -0.180 0.000 2.473 152 R HA 0.403 4.743 4.340 -0.000 0.000 0.303 152 R C -0.386 175.777 176.300 -0.228 0.000 1.002 152 R CA -0.296 55.523 56.100 -0.470 0.000 0.884 152 R CB 1.999 31.590 30.300 -1.182 0.000 1.173 152 R HN -0.018 nan 8.270 nan 0.000 0.464 153 T N -1.464 113.077 114.554 -0.021 0.000 2.865 153 T HA 0.449 4.798 4.350 -0.000 0.000 0.294 153 T C -2.386 172.286 174.700 -0.046 0.000 1.119 153 T CA -1.963 60.107 62.100 -0.051 0.000 1.007 153 T CB 2.317 71.184 68.868 -0.001 0.000 1.225 153 T HN 0.107 nan 8.240 nan 0.000 0.515 154 P HA 0.179 nan 4.420 nan 0.000 0.241 154 P C 0.216 177.266 177.300 -0.417 0.000 1.191 154 P CA 0.464 63.319 63.100 -0.407 0.000 0.771 154 P CB -0.324 31.036 31.700 -0.567 0.000 0.929 155 Y N -1.194 119.164 120.300 0.097 0.000 2.457 155 Y HA 0.213 4.763 4.550 -0.000 0.000 0.263 155 Y C 1.170 177.129 175.900 0.098 0.000 1.164 155 Y CA -0.629 57.520 58.100 0.082 0.000 1.274 155 Y CB -0.064 38.440 38.460 0.074 0.000 1.097 155 Y HN -0.262 nan 8.280 nan 0.000 0.523 156 R N 1.821 122.415 120.500 0.156 0.000 2.438 156 R HA 0.303 4.643 4.340 -0.000 0.000 0.287 156 R C -0.058 176.254 176.300 0.020 0.000 1.077 156 R CA 0.255 56.429 56.100 0.124 0.000 1.034 156 R CB 0.662 31.066 30.300 0.173 0.000 0.993 156 R HN 0.124 nan 8.270 nan 0.000 0.459 157 T N -0.593 113.919 114.554 -0.070 0.000 2.903 157 T HA 0.322 4.671 4.350 -0.000 0.000 0.299 157 T C -0.691 173.840 174.700 -0.281 0.000 1.093 157 T CA -1.011 60.982 62.100 -0.178 0.000 1.002 157 T CB 1.469 70.210 68.868 -0.212 0.000 1.127 157 T HN 0.286 nan 8.240 nan 0.000 0.488 158 L N 2.541 123.598 121.223 -0.278 0.000 2.313 158 L HA 0.549 4.889 4.340 -0.000 0.000 0.282 158 L C -0.850 175.747 176.870 -0.456 0.000 1.092 158 L CA -0.499 54.159 54.840 -0.304 0.000 0.831 158 L CB -0.233 41.698 42.059 -0.213 0.000 1.159 158 L HN 0.652 nan 8.230 nan 0.000 0.442 159 L N 6.165 127.014 121.223 -0.622 0.000 2.334 159 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 159 L C -0.190 176.296 176.870 -0.641 0.000 1.036 159 L CA -0.439 53.911 54.840 -0.816 0.000 0.807 159 L CB 1.614 42.835 42.059 -1.397 0.000 1.231 159 L HN 0.698 nan 8.230 nan 0.000 0.438 160 M N 3.241 122.519 119.600 -0.537 0.000 2.206 160 M HA 0.434 4.914 4.480 -0.000 0.000 0.272 160 M C -1.934 174.171 176.300 -0.325 0.000 1.012 160 M CA -0.302 54.614 55.300 -0.640 0.000 0.986 160 M CB 1.600 33.713 32.600 -0.811 0.000 1.740 160 M HN 0.556 nan 8.290 nan 0.000 0.472 161 N N 2.060 120.650 118.700 -0.183 0.000 2.571 161 N HA 0.409 5.149 4.740 -0.000 0.000 0.273 161 N C -1.580 173.862 175.510 -0.113 0.000 1.340 161 N CA -0.607 52.390 53.050 -0.088 0.000 0.789 161 N CB 1.745 40.159 38.487 -0.121 0.000 1.514 161 N HN 0.638 nan 8.380 nan 0.000 0.499 162 E N 0.537 120.615 120.200 -0.203 0.000 2.442 162 E HA -0.024 4.326 4.350 -0.000 0.000 0.262 162 E C -0.107 176.262 176.600 -0.385 0.000 1.004 162 E CA -0.257 55.854 56.400 -0.482 0.000 0.928 162 E CB 0.620 30.075 29.700 -0.408 0.000 0.937 162 E HN 0.252 nan 8.360 nan 0.000 0.446 163 L N 2.535 123.514 121.223 -0.407 0.000 2.578 163 L HA 0.049 4.389 4.340 -0.000 0.000 0.279 163 L C 1.210 177.880 176.870 -0.332 0.000 1.227 163 L CA 2.011 56.647 54.840 -0.341 0.000 0.900 163 L CB -0.027 41.845 42.059 -0.311 0.000 1.144 163 L HN 0.802 nan 8.230 nan 0.000 0.496 164 G N 3.019 111.628 108.800 -0.319 0.000 2.217 164 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 164 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 164 G C 0.136 174.891 174.900 -0.242 0.000 0.990 164 G CA -0.008 44.928 45.100 -0.273 0.000 0.627 164 G HN 0.745 nan 8.290 nan 0.000 0.522 165 V N 4.222 123.979 119.914 -0.262 0.000 2.368 165 V HA 0.430 4.550 4.120 -0.000 0.000 0.266 165 V C -1.141 174.777 176.094 -0.293 0.000 1.045 165 V CA -1.190 60.994 62.300 -0.194 0.000 0.899 165 V CB 1.228 32.979 31.823 -0.120 0.000 1.006 165 V HN 0.280 nan 8.190 nan 0.000 0.470 166 P HA 0.172 nan 4.420 nan 0.000 0.274 166 P C -0.565 176.635 177.300 -0.166 0.000 1.237 166 P CA -0.433 62.492 63.100 -0.290 0.000 0.793 166 P CB 0.580 32.216 31.700 -0.107 0.000 0.977 167 F N 1.669 121.615 119.950 -0.007 0.000 2.651 167 F HA 0.116 4.643 4.527 -0.000 0.000 0.347 167 F C 1.659 177.546 175.800 0.145 0.000 1.284 167 F CA 0.175 58.154 58.000 -0.034 0.000 1.175 167 F CB -1.630 37.341 39.000 -0.048 0.000 1.542 167 F HN 0.372 nan 8.300 nan 0.000 0.661 168 H N -0.600 118.644 119.070 0.290 0.000 2.417 168 H HA 0.385 4.941 4.556 -0.000 0.000 0.325 168 H C 0.961 176.448 175.328 0.264 0.000 1.549 168 H CA -0.873 55.289 56.048 0.190 0.000 1.476 168 H CB 0.484 30.290 29.762 0.074 0.000 1.732 168 H HN 0.338 nan 8.280 nan 0.000 0.695 169 L N -0.533 120.857 121.223 0.277 0.000 2.395 169 L HA 0.076 4.416 4.340 -0.000 0.000 0.218 169 L C 2.086 179.082 176.870 0.210 0.000 1.130 169 L CA 0.978 55.923 54.840 0.174 0.000 0.826 169 L CB -0.312 41.782 42.059 0.059 0.000 0.941 169 L HN 0.997 nan 8.230 nan 0.000 0.451 170 G N -0.943 108.052 108.800 0.325 0.000 3.026 170 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.208 170 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.208 170 G C 0.538 175.440 174.900 0.003 0.000 1.169 170 G CA -0.108 45.132 45.100 0.234 0.000 0.788 170 G HN 0.126 nan 8.290 nan 0.000 0.533 171 T N 1.015 115.463 114.554 -0.178 0.000 2.851 171 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 171 T C 0.400 175.012 174.700 -0.147 0.000 0.977 171 T CA -0.111 61.856 62.100 -0.222 0.000 1.126 171 T CB 1.401 70.121 68.868 -0.246 0.000 0.916 171 T HN 0.163 nan 8.240 nan 0.000 0.529 172 K N 3.409 123.704 120.400 -0.176 0.000 2.383 172 K HA 0.050 4.370 4.320 -0.000 0.000 0.286 172 K C 0.005 176.417 176.600 -0.314 0.000 1.051 172 K CA -0.063 56.107 56.287 -0.195 0.000 0.974 172 K CB 0.358 32.750 32.500 -0.179 0.000 0.968 172 K HN 0.586 nan 8.250 nan 0.000 0.475 173 Q N 3.504 123.137 119.800 -0.277 0.000 2.389 173 Q HA 0.047 4.387 4.340 -0.000 0.000 0.244 173 Q C 1.200 177.040 176.000 -0.266 0.000 1.056 173 Q CA -0.439 55.167 55.803 -0.328 0.000 0.908 173 Q CB 0.979 29.567 28.738 -0.251 0.000 1.273 173 Q HN 0.619 nan 8.270 nan 0.000 0.471 174 V N -0.684 119.031 119.914 -0.332 0.000 2.871 174 V HA 0.013 4.133 4.120 -0.000 0.000 0.256 174 V C 0.733 176.668 176.094 -0.265 0.000 1.082 174 V CA 0.540 62.639 62.300 -0.335 0.000 1.105 174 V CB -0.615 30.858 31.823 -0.585 0.000 0.713 174 V HN 0.833 nan 8.190 nan 0.000 0.473 175 c N -1.838 116.615 118.600 -0.245 0.000 3.275 175 c HA 0.640 5.210 4.570 -0.000 0.000 0.340 175 c C -0.496 173.490 174.090 -0.174 0.000 1.366 175 c CA -1.540 54.682 56.329 -0.177 0.000 1.227 175 c CB 0.576 42.989 42.510 -0.161 0.000 1.512 175 c HN 0.311 nan 8.230 nan 0.000 0.461 176 I N 2.378 122.856 120.570 -0.152 0.000 2.471 176 I HA 0.537 4.707 4.170 -0.000 0.000 0.286 176 I C 0.610 176.600 176.117 -0.213 0.000 1.079 176 I CA 0.633 61.840 61.300 -0.154 0.000 1.398 176 I CB 0.742 38.659 38.000 -0.138 0.000 1.403 176 I HN 1.093 nan 8.210 nan 0.000 0.530 177 A N 7.738 130.441 122.820 -0.195 0.000 2.555 177 A HA 0.429 4.749 4.320 -0.000 0.000 0.297 177 A C -0.545 176.996 177.584 -0.071 0.000 1.060 177 A CA -0.834 51.065 52.037 -0.231 0.000 0.710 177 A CB 0.863 19.758 19.000 -0.175 0.000 1.282 177 A HN 0.945 nan 8.150 nan 0.000 0.399 178 W N 1.378 122.646 121.300 -0.053 0.000 2.862 178 W HA 0.556 5.216 4.660 -0.000 0.000 0.376 178 W C -0.041 176.476 176.519 -0.002 0.000 1.028 178 W CA 0.245 57.575 57.345 -0.025 0.000 1.757 178 W CB 0.289 29.736 29.460 -0.021 0.000 1.128 178 W HN 0.838 nan 8.180 nan 0.000 0.566 179 S N 1.722 117.536 115.700 0.191 0.000 2.543 179 S HA 0.538 5.008 4.470 -0.000 0.000 0.273 179 S C -0.752 173.850 174.600 0.005 0.000 1.152 179 S CA -0.071 58.238 58.200 0.182 0.000 0.910 179 S CB 1.562 64.916 63.200 0.257 0.000 1.105 179 S HN 0.251 nan 8.310 nan 0.000 0.465 180 S N 2.319 118.043 115.700 0.040 0.000 2.638 180 S HA 0.890 5.360 4.470 -0.000 0.000 0.274 180 S C -1.036 173.517 174.600 -0.080 0.000 1.157 180 S CA -0.571 57.624 58.200 -0.007 0.000 0.826 180 S CB 1.651 64.892 63.200 0.069 0.000 1.139 180 S HN 1.054 nan 8.310 nan 0.000 0.474 181 S N 0.084 115.724 115.700 -0.100 0.000 2.533 181 S HA 0.782 5.252 4.470 -0.000 0.000 0.271 181 S C -1.553 173.021 174.600 -0.044 0.000 1.143 181 S CA -0.431 57.642 58.200 -0.212 0.000 0.891 181 S CB 1.470 64.583 63.200 -0.146 0.000 1.105 181 S HN 0.974 nan 8.310 nan 0.000 0.468 182 S N 1.729 117.403 115.700 -0.044 0.000 2.569 182 S HA 0.905 5.375 4.470 -0.000 0.000 0.280 182 S C -1.036 173.694 174.600 0.218 0.000 1.111 182 S CA -0.677 57.586 58.200 0.106 0.000 0.887 182 S CB 1.204 64.392 63.200 -0.019 0.000 1.095 182 S HN 1.361 nan 8.310 nan 0.000 0.476 183 c N 0.709 119.525 118.600 0.360 0.000 3.307 183 c HA 0.681 5.250 4.570 -0.000 0.000 0.333 183 c C -1.279 172.904 174.090 0.155 0.000 1.291 183 c CA -0.870 55.663 56.329 0.340 0.000 1.273 183 c CB 0.999 43.630 42.510 0.201 0.000 1.580 183 c HN 0.989 nan 8.230 nan 0.000 0.481 184 H N 1.521 120.429 119.070 -0.270 0.000 2.466 184 H HA 0.398 4.953 4.556 -0.000 0.000 0.338 184 H C -0.217 175.043 175.328 -0.113 0.000 1.091 184 H CA 0.305 56.006 56.048 -0.578 0.000 1.207 184 H CB 2.048 31.079 29.762 -1.218 0.000 1.466 184 H HN 0.955 nan 8.280 nan 0.000 0.493 185 D N 2.262 122.649 120.400 -0.022 0.000 2.339 185 D HA 0.119 4.758 4.640 -0.000 0.000 0.217 185 D C 1.402 177.863 176.300 0.268 0.000 1.050 185 D CA 0.605 54.718 54.000 0.188 0.000 0.856 185 D CB 0.362 41.294 40.800 0.219 0.000 0.922 185 D HN 0.877 nan 8.370 nan 0.000 0.518 186 G N 0.635 109.635 108.800 0.333 0.000 2.284 186 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 186 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 186 G C 1.196 176.226 174.900 0.216 0.000 1.009 186 G CA 0.247 45.474 45.100 0.212 0.000 0.625 186 G HN 0.408 nan 8.290 nan 0.000 0.501 187 K N 0.272 120.743 120.400 0.117 0.000 2.350 187 K HA 0.668 4.988 4.320 -0.000 0.000 0.196 187 K C 0.774 177.262 176.600 -0.187 0.000 1.084 187 K CA 0.973 57.264 56.287 0.006 0.000 0.967 187 K CB 1.139 33.616 32.500 -0.037 0.000 0.950 187 K HN 1.058 nan 8.250 nan 0.000 0.512 188 A N 0.351 122.763 122.820 -0.680 0.000 2.586 188 A HA 0.430 4.750 4.320 -0.000 0.000 0.291 188 A C -2.095 174.827 177.584 -1.104 0.000 1.062 188 A CA -0.901 50.607 52.037 -0.882 0.000 0.666 188 A CB 0.093 18.649 19.000 -0.740 0.000 1.281 188 A HN 0.209 nan 8.150 nan 0.000 0.421 189 W N 0.273 121.196 121.300 -0.628 0.000 2.238 189 W HA 0.504 5.164 4.660 -0.000 0.000 0.321 189 W C 0.101 176.387 176.519 -0.388 0.000 1.293 189 W CA 0.302 57.392 57.345 -0.426 0.000 1.204 189 W CB 1.175 30.432 29.460 -0.338 0.000 1.167 189 W HN 0.594 nan 8.180 nan 0.000 0.553 190 L N 5.220 126.476 121.223 0.055 0.000 2.307 190 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 190 L C -0.766 176.017 176.870 -0.145 0.000 1.023 190 L CA -0.549 54.354 54.840 0.104 0.000 0.810 190 L CB 0.454 42.655 42.059 0.238 0.000 1.231 190 L HN 0.333 nan 8.230 nan 0.000 0.423 191 H N 4.626 123.809 119.070 0.189 0.000 2.505 191 H HA 0.464 5.020 4.556 -0.000 0.000 0.338 191 H C -1.001 174.309 175.328 -0.030 0.000 1.057 191 H CA -0.646 55.442 56.048 0.067 0.000 1.202 191 H CB 1.973 31.747 29.762 0.021 0.000 1.466 191 H HN 0.385 nan 8.280 nan 0.000 0.499 192 V N 3.736 123.648 119.914 -0.004 0.000 2.350 192 V HA 0.176 4.296 4.120 -0.000 0.000 0.276 192 V C 0.129 176.066 176.094 -0.262 0.000 1.028 192 V CA -0.369 61.759 62.300 -0.287 0.000 0.860 192 V CB 0.587 32.260 31.823 -0.250 0.000 0.990 192 V HN 0.813 nan 8.190 nan 0.000 0.453 193 c N 5.285 123.673 118.600 -0.353 0.000 2.340 193 c HA 0.716 5.286 4.570 -0.000 0.000 0.323 193 c C 0.036 173.887 174.090 -0.398 0.000 1.260 193 c CA -0.852 55.299 56.329 -0.297 0.000 1.464 193 c CB 1.181 43.554 42.510 -0.228 0.000 2.156 193 c HN 0.621 nan 8.230 nan 0.000 0.476 194 V N 3.071 122.702 119.914 -0.471 0.000 2.448 194 V HA 0.846 4.966 4.120 -0.000 0.000 0.295 194 V C 0.153 175.526 176.094 -1.201 0.000 1.025 194 V CA 0.066 61.938 62.300 -0.714 0.000 0.859 194 V CB 1.680 33.095 31.823 -0.679 0.000 0.988 194 V HN 0.987 nan 8.190 nan 0.000 0.431 195 T N 2.358 116.249 114.554 -1.105 0.000 2.762 195 T HA 0.819 5.169 4.350 -0.000 0.000 0.301 195 T C -0.200 174.209 174.700 -0.485 0.000 1.299 195 T CA 0.781 62.192 62.100 -1.149 0.000 1.005 195 T CB 1.617 70.121 68.868 -0.605 0.000 1.377 195 T HN 1.957 nan 8.240 nan 0.000 0.504 196 G N 0.749 109.527 108.800 -0.036 0.000 2.526 196 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.250 196 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.250 196 G C -0.809 174.280 174.900 0.315 0.000 1.289 196 G CA -0.339 44.785 45.100 0.041 0.000 0.947 196 G HN 1.119 nan 8.290 nan 0.000 0.517 197 H N 0.447 119.621 119.070 0.173 0.000 2.871 197 H HA 0.200 4.756 4.556 -0.000 0.000 0.355 197 H C 1.085 176.498 175.328 0.141 0.000 1.092 197 H CA 0.095 56.211 56.048 0.114 0.000 1.420 197 H CB 0.765 30.559 29.762 0.053 0.000 1.400 197 H HN 0.491 nan 8.280 nan 0.000 0.604 198 D N 1.461 121.965 120.400 0.174 0.000 2.149 198 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 198 D C 1.874 178.216 176.300 0.069 0.000 0.990 198 D CA 1.258 55.288 54.000 0.051 0.000 0.839 198 D CB 0.035 40.804 40.800 -0.050 0.000 0.948 198 D HN 0.724 nan 8.370 nan 0.000 0.460 199 E N -0.331 119.905 120.200 0.060 0.000 2.502 199 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 199 E C 0.107 176.737 176.600 0.050 0.000 1.062 199 E CA 0.459 56.875 56.400 0.026 0.000 0.867 199 E CB 0.017 29.706 29.700 -0.019 0.000 0.888 199 E HN 0.046 nan 8.360 nan 0.000 0.510 200 N N 0.150 118.913 118.700 0.106 0.000 2.861 200 N HA 0.196 4.936 4.740 -0.000 0.000 0.203 200 N C -1.298 174.266 175.510 0.090 0.000 1.339 200 N CA 0.296 53.399 53.050 0.088 0.000 1.208 200 N CB 0.721 39.274 38.487 0.110 0.000 1.579 200 N HN 0.250 nan 8.380 nan 0.000 0.583 201 A N -0.159 122.707 122.820 0.077 0.000 2.313 201 A HA 0.706 5.026 4.320 -0.000 0.000 0.261 201 A C 0.115 177.653 177.584 -0.076 0.000 1.090 201 A CA 0.261 52.315 52.037 0.028 0.000 0.807 201 A CB 0.348 19.395 19.000 0.078 0.000 1.055 201 A HN 0.251 nan 8.150 nan 0.000 0.492 202 T N 0.740 115.202 114.554 -0.154 0.000 2.824 202 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 202 T C -0.324 174.243 174.700 -0.222 0.000 0.993 202 T CA 0.215 62.234 62.100 -0.134 0.000 0.967 202 T CB 1.542 70.347 68.868 -0.106 0.000 0.960 202 T HN 1.088 nan 8.240 nan 0.000 0.441 203 A N 2.571 125.294 122.820 -0.163 0.000 2.271 203 A HA 0.713 5.032 4.320 -0.000 0.000 0.317 203 A C 0.185 177.607 177.584 -0.269 0.000 1.245 203 A CA -0.603 51.262 52.037 -0.285 0.000 0.857 203 A CB 0.527 19.362 19.000 -0.275 0.000 1.175 203 A HN 0.685 nan 8.150 nan 0.000 0.512 204 S N 1.230 116.718 115.700 -0.353 0.000 2.508 204 S HA 0.660 5.130 4.470 -0.000 0.000 0.284 204 S C -0.924 173.431 174.600 -0.410 0.000 1.192 204 S CA -0.070 58.008 58.200 -0.204 0.000 1.070 204 S CB 0.330 63.455 63.200 -0.126 0.000 1.004 204 S HN 0.469 nan 8.310 nan 0.000 0.493 205 F N 2.569 122.536 119.950 0.028 0.000 2.375 205 F HA 0.511 5.038 4.527 -0.000 0.000 0.361 205 F C -0.008 175.846 175.800 0.091 0.000 1.117 205 F CA -0.568 57.467 58.000 0.059 0.000 1.037 205 F CB 0.653 39.680 39.000 0.046 0.000 1.192 205 F HN 0.306 nan 8.300 nan 0.000 0.452 206 I N 4.247 124.949 120.570 0.221 0.000 2.362 206 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 206 I C -1.281 174.992 176.117 0.260 0.000 0.994 206 I CA -0.976 60.453 61.300 0.214 0.000 1.158 206 I CB 1.470 39.575 38.000 0.175 0.000 1.315 206 I HN 0.492 nan 8.210 nan 0.000 0.451 207 Y N 6.009 126.375 120.300 0.110 0.000 2.361 207 Y HA 0.251 4.801 4.550 -0.000 0.000 0.337 207 Y C 0.329 176.272 175.900 0.071 0.000 0.965 207 Y CA -0.852 57.294 58.100 0.077 0.000 1.091 207 Y CB 1.103 39.606 38.460 0.072 0.000 1.182 207 Y HN 0.674 nan 8.280 nan 0.000 0.450 208 D N 4.477 124.541 120.400 -0.559 0.000 2.751 208 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 208 D C 0.985 177.230 176.300 -0.092 0.000 1.149 208 D CA 2.256 56.031 54.000 -0.376 0.000 0.682 208 D CB -1.173 39.357 40.800 -0.450 0.000 1.068 208 D HN 1.429 nan 8.370 nan 0.000 0.429 209 G N -0.224 108.573 108.800 -0.005 0.000 2.157 209 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 209 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 209 G C 0.202 175.130 174.900 0.048 0.000 0.979 209 G CA 0.597 45.718 45.100 0.036 0.000 0.650 209 G HN 0.898 nan 8.290 nan 0.000 0.529 210 R N -0.875 119.668 120.500 0.072 0.000 2.744 210 R HA 0.770 5.110 4.340 -0.000 0.000 0.279 210 R C -0.585 175.783 176.300 0.113 0.000 0.977 210 R CA -1.254 54.895 56.100 0.082 0.000 0.906 210 R CB 1.530 31.878 30.300 0.080 0.000 1.197 210 R HN 0.348 nan 8.270 nan 0.000 0.463 211 L N 3.665 124.943 121.223 0.092 0.000 2.369 211 L HA 0.147 4.486 4.340 -0.000 0.000 0.279 211 L C -0.042 176.897 176.870 0.114 0.000 1.108 211 L CA -0.017 54.885 54.840 0.104 0.000 0.852 211 L CB 1.284 43.385 42.059 0.070 0.000 1.169 211 L HN 0.729 nan 8.230 nan 0.000 0.452 212 V N 3.087 123.091 119.914 0.149 0.000 3.212 212 V HA 0.304 4.424 4.120 -0.000 0.000 0.244 212 V C 0.196 176.350 176.094 0.100 0.000 1.151 212 V CA 0.402 62.775 62.300 0.121 0.000 1.119 212 V CB 0.252 32.154 31.823 0.133 0.000 0.838 212 V HN 0.789 nan 8.190 nan 0.000 0.470 213 D N -0.997 119.499 120.400 0.160 0.000 2.665 213 D HA 0.586 5.225 4.640 -0.000 0.000 0.287 213 D C -1.257 175.220 176.300 0.295 0.000 1.266 213 D CA 0.372 54.454 54.000 0.136 0.000 0.830 213 D CB 2.539 43.325 40.800 -0.024 0.000 1.356 213 D HN 0.250 nan 8.370 nan 0.000 0.437 214 S N -0.120 115.728 115.700 0.248 0.000 2.565 214 S HA 0.743 5.213 4.470 -0.000 0.000 0.269 214 S C -1.391 173.360 174.600 0.252 0.000 1.153 214 S CA -0.823 57.564 58.200 0.312 0.000 0.835 214 S CB 1.290 64.581 63.200 0.151 0.000 1.122 214 S HN 0.478 nan 8.310 nan 0.000 0.462 215 I N 1.191 121.942 120.570 0.302 0.000 2.656 215 I HA 0.677 4.847 4.170 -0.000 0.000 0.292 215 I C 0.277 176.487 176.117 0.156 0.000 1.144 215 I CA -0.510 60.931 61.300 0.235 0.000 1.038 215 I CB 1.860 40.057 38.000 0.329 0.000 1.244 215 I HN 1.060 nan 8.210 nan 0.000 0.420 216 G N 3.329 112.202 108.800 0.122 0.000 2.507 216 G HA2 0.253 4.213 3.960 -0.000 0.000 0.271 216 G HA3 0.253 4.213 3.960 -0.000 0.000 0.271 216 G C -0.300 174.633 174.900 0.055 0.000 1.189 216 G CA -0.353 44.786 45.100 0.065 0.000 0.859 216 G HN 0.614 nan 8.290 nan 0.000 0.542 217 S N 0.396 116.057 115.700 -0.065 0.000 2.673 217 S HA -0.034 4.436 4.470 -0.000 0.000 0.308 217 S C 1.224 175.786 174.600 -0.064 0.000 1.246 217 S CA 0.390 58.454 58.200 -0.226 0.000 1.077 217 S CB -0.072 63.036 63.200 -0.153 0.000 0.814 217 S HN 0.618 nan 8.310 nan 0.000 0.503 218 W N 3.609 124.931 121.300 0.037 0.000 2.494 218 W HA 0.233 4.893 4.660 -0.000 0.000 0.286 218 W C 1.642 178.175 176.519 0.024 0.000 1.218 218 W CA 0.522 57.883 57.345 0.025 0.000 1.313 218 W CB -0.752 28.719 29.460 0.018 0.000 1.105 218 W HN 0.582 nan 8.180 nan 0.000 0.561 219 S N 0.644 116.371 115.700 0.045 0.000 2.540 219 S HA 0.049 4.519 4.470 -0.000 0.000 0.218 219 S C 0.460 175.058 174.600 -0.003 0.000 0.977 219 S CA 0.019 58.262 58.200 0.073 0.000 0.918 219 S CB -0.156 63.112 63.200 0.112 0.000 0.806 219 S HN 0.119 nan 8.310 nan 0.000 0.496 220 K N 0.936 121.307 120.400 -0.049 0.000 3.129 220 K HA -0.150 4.170 4.320 -0.000 0.000 0.273 220 K C -0.691 175.891 176.600 -0.030 0.000 1.123 220 K CA 0.776 57.047 56.287 -0.028 0.000 0.800 220 K CB -2.249 30.252 32.500 0.000 0.000 1.238 220 K HN 0.454 nan 8.250 nan 0.000 0.492 221 K N 0.573 120.940 120.400 -0.055 0.000 3.207 221 K HA 0.340 4.660 4.320 -0.000 0.000 0.166 221 K C -0.138 176.438 176.600 -0.039 0.000 1.079 221 K CA -0.483 55.780 56.287 -0.039 0.000 0.818 221 K CB 0.365 32.847 32.500 -0.029 0.000 0.967 221 K HN 0.208 nan 8.250 nan 0.000 0.594 222 I N 1.210 121.772 120.570 -0.012 0.000 7.179 222 I HA -0.303 3.867 4.170 -0.000 0.000 0.126 222 I C -0.097 176.048 176.117 0.048 0.000 1.827 222 I CA 0.060 61.388 61.300 0.046 0.000 2.067 222 I CB -1.004 36.985 38.000 -0.018 0.000 3.592 222 I HN 0.418 nan 8.210 nan 0.000 0.178 223 L N 6.301 127.505 121.223 -0.032 0.000 2.615 223 L HA 0.175 4.515 4.340 -0.000 0.000 0.284 223 L C 0.862 177.755 176.870 0.038 0.000 1.237 223 L CA 1.087 55.820 54.840 -0.178 0.000 0.905 223 L CB 0.158 42.011 42.059 -0.343 0.000 1.149 223 L HN 0.601 nan 8.230 nan 0.000 0.499 224 R N 2.349 122.856 120.500 0.011 0.000 2.747 224 R HA 0.730 5.070 4.340 -0.000 0.000 0.272 224 R C -1.041 175.294 176.300 0.057 0.000 1.032 224 R CA -0.599 55.568 56.100 0.112 0.000 0.896 224 R CB 1.371 31.791 30.300 0.201 0.000 1.253 224 R HN 0.545 nan 8.270 nan 0.000 0.461 225 T N -1.650 112.945 114.554 0.067 0.000 2.587 225 T HA 0.183 4.533 4.350 -0.000 0.000 0.282 225 T C 0.142 174.862 174.700 0.034 0.000 1.018 225 T CA -0.369 61.753 62.100 0.036 0.000 1.120 225 T CB 1.498 70.365 68.868 -0.000 0.000 1.538 225 T HN 0.636 nan 8.240 nan 0.000 0.480 226 Q N 0.071 119.864 119.800 -0.012 0.000 2.123 226 Q HA 0.023 4.363 4.340 -0.000 0.000 0.199 226 Q C -0.204 175.789 176.000 -0.013 0.000 0.966 226 Q CA 1.124 56.913 55.803 -0.023 0.000 0.845 226 Q CB 0.094 28.791 28.738 -0.069 0.000 0.907 226 Q HN 0.625 nan 8.270 nan 0.000 0.439 227 E N 0.020 120.182 120.200 -0.063 0.000 2.637 227 E HA -0.176 4.174 4.350 -0.000 0.000 0.265 227 E C -0.497 175.974 176.600 -0.216 0.000 1.073 227 E CA 1.173 57.559 56.400 -0.023 0.000 0.778 227 E CB -2.323 27.539 29.700 0.269 0.000 1.362 227 E HN 0.456 nan 8.360 nan 0.000 0.413 228 S N -1.810 113.534 115.700 -0.594 0.000 2.661 228 S HA 0.471 4.941 4.470 -0.000 0.000 0.268 228 S C -0.342 173.896 174.600 -0.603 0.000 1.162 228 S CA -0.712 57.130 58.200 -0.596 0.000 0.817 228 S CB 1.747 65.003 63.200 0.093 0.000 1.141 228 S HN 0.231 nan 8.310 nan 0.000 0.477 229 E N -0.019 120.054 120.200 -0.212 0.000 2.383 229 E HA 0.454 4.804 4.350 -0.000 0.000 0.264 229 E C 0.540 177.122 176.600 -0.030 0.000 1.050 229 E CA -0.862 55.503 56.400 -0.058 0.000 0.896 229 E CB 0.181 29.984 29.700 0.173 0.000 0.982 229 E HN 0.830 nan 8.360 nan 0.000 0.424 230 c N 1.334 119.935 118.600 0.002 0.000 2.517 230 c HA 0.770 5.340 4.570 -0.000 0.000 0.357 230 c C 0.144 174.259 174.090 0.042 0.000 1.485 230 c CA -0.882 55.454 56.329 0.012 0.000 2.148 230 c CB 0.009 42.533 42.510 0.024 0.000 2.019 230 c HN 0.596 nan 8.230 nan 0.000 0.576 231 V N -0.374 119.553 119.914 0.022 0.000 2.760 231 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 231 V C -0.639 175.505 176.094 0.084 0.000 1.077 231 V CA -0.204 62.102 62.300 0.011 0.000 0.910 231 V CB 1.341 33.100 31.823 -0.106 0.000 1.008 231 V HN 1.161 nan 8.190 nan 0.000 0.424 232 c N 5.565 124.295 118.600 0.216 0.000 2.396 232 c HA 0.720 5.290 4.570 -0.000 0.000 0.321 232 c C -0.169 174.124 174.090 0.338 0.000 1.233 232 c CA -0.688 55.778 56.329 0.229 0.000 1.440 232 c CB 0.448 43.085 42.510 0.211 0.000 2.110 232 c HN 0.742 nan 8.230 nan 0.000 0.473 233 I N 3.816 124.516 120.570 0.217 0.000 2.410 233 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 233 I C -0.292 175.877 176.117 0.087 0.000 1.009 233 I CA -0.068 61.381 61.300 0.248 0.000 1.111 233 I CB 1.274 39.421 38.000 0.245 0.000 1.262 233 I HN 0.709 nan 8.210 nan 0.000 0.443 234 N N 4.898 123.634 118.700 0.060 0.000 2.747 234 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 234 N C 0.781 176.033 175.510 -0.430 0.000 1.107 234 N CA 1.421 54.439 53.050 -0.054 0.000 0.707 234 N CB -1.049 37.446 38.487 0.013 0.000 1.054 234 N HN 1.153 nan 8.380 nan 0.000 0.555 235 G N -2.838 105.542 108.800 -0.700 0.000 2.175 235 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 235 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 235 G C 0.080 174.696 174.900 -0.474 0.000 0.982 235 G CA 0.504 44.873 45.100 -1.218 0.000 0.641 235 G HN 0.512 nan 8.290 nan 0.000 0.527 236 T N 1.191 115.623 114.554 -0.204 0.000 2.770 236 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 236 T C 0.272 174.995 174.700 0.039 0.000 0.997 236 T CA -0.118 61.960 62.100 -0.036 0.000 0.949 236 T CB 1.248 70.153 68.868 0.061 0.000 0.941 236 T HN 0.405 nan 8.240 nan 0.000 0.457 237 c N 2.799 121.418 118.600 0.032 0.000 2.365 237 c HA 0.788 5.358 4.570 -0.000 0.000 0.351 237 c C 1.045 175.147 174.090 0.020 0.000 1.240 237 c CA -0.644 55.715 56.329 0.050 0.000 2.062 237 c CB 0.756 43.301 42.510 0.058 0.000 2.387 237 c HN 0.840 nan 8.230 nan 0.000 0.537 238 T N 1.447 115.985 114.554 -0.027 0.000 2.863 238 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 238 T C -1.322 173.303 174.700 -0.125 0.000 1.009 238 T CA -0.354 61.641 62.100 -0.177 0.000 0.989 238 T CB 1.245 69.967 68.868 -0.244 0.000 1.004 238 T HN 0.720 nan 8.240 nan 0.000 0.455 239 V N 5.371 125.194 119.914 -0.151 0.000 2.851 239 V HA 0.683 4.803 4.120 -0.000 0.000 0.307 239 V C -1.232 174.824 176.094 -0.065 0.000 1.129 239 V CA -0.564 61.702 62.300 -0.057 0.000 0.932 239 V CB 2.240 34.085 31.823 0.038 0.000 1.024 239 V HN 0.789 nan 8.190 nan 0.000 0.426 240 V N 7.726 127.620 119.914 -0.034 0.000 2.407 240 V HA 0.575 4.694 4.120 -0.000 0.000 0.278 240 V C 0.175 176.298 176.094 0.049 0.000 1.037 240 V CA -0.245 62.050 62.300 -0.009 0.000 0.900 240 V CB 1.340 33.151 31.823 -0.020 0.000 0.983 240 V HN 0.857 nan 8.190 nan 0.000 0.459 241 M N 3.461 123.133 119.600 0.120 0.000 2.530 241 M HA 0.578 5.058 4.480 -0.000 0.000 0.307 241 M C -0.620 175.824 176.300 0.240 0.000 1.161 241 M CA -0.351 55.061 55.300 0.187 0.000 0.903 241 M CB 2.672 35.465 32.600 0.322 0.000 1.711 241 M HN 0.529 nan 8.290 nan 0.000 0.451 242 T N 0.568 115.213 114.554 0.153 0.000 2.876 242 T HA 0.482 4.832 4.350 -0.000 0.000 0.289 242 T C -1.532 173.183 174.700 0.025 0.000 1.014 242 T CA -0.580 61.600 62.100 0.133 0.000 0.986 242 T CB 1.820 70.706 68.868 0.030 0.000 1.021 242 T HN 0.559 nan 8.240 nan 0.000 0.458 243 D N 0.685 121.101 120.400 0.027 0.000 2.736 243 D HA 0.643 5.283 4.640 -0.000 0.000 0.243 243 D C -0.132 176.165 176.300 -0.005 0.000 1.304 243 D CA 0.230 54.124 54.000 -0.176 0.000 0.934 243 D CB 1.351 41.693 40.800 -0.765 0.000 1.382 243 D HN 0.961 nan 8.370 nan 0.000 0.571 244 G N 1.131 109.927 108.800 -0.006 0.000 2.369 244 G HA2 0.271 4.231 3.960 -0.000 0.000 0.293 244 G HA3 0.271 4.231 3.960 -0.000 0.000 0.293 244 G C -0.903 174.013 174.900 0.026 0.000 1.301 244 G CA -0.358 44.757 45.100 0.024 0.000 0.913 244 G HN 0.424 nan 8.290 nan 0.000 0.540 245 S N -0.742 114.957 115.700 -0.001 0.000 2.563 245 S HA 0.450 4.920 4.470 -0.000 0.000 0.284 245 S C 1.561 176.191 174.600 0.050 0.000 1.331 245 S CA 1.003 59.181 58.200 -0.037 0.000 1.047 245 S CB 0.811 63.919 63.200 -0.154 0.000 0.859 245 S HN 2.039 nan 8.310 nan 0.000 0.514 246 A N 2.845 125.670 122.820 0.008 0.000 2.307 246 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 246 A C 1.149 178.581 177.584 -0.252 0.000 1.228 246 A CA 0.462 52.523 52.037 0.039 0.000 0.857 246 A CB -0.301 18.741 19.000 0.070 0.000 0.897 246 A HN 1.183 nan 8.150 nan 0.000 0.495 247 S N -2.244 113.235 115.700 -0.369 0.000 3.025 247 S HA 0.564 5.034 4.470 -0.000 0.000 0.251 247 S C 0.245 174.302 174.600 -0.904 0.000 0.954 247 S CA 0.205 58.125 58.200 -0.467 0.000 1.092 247 S CB -0.192 62.863 63.200 -0.241 0.000 1.079 247 S HN 1.230 nan 8.310 nan 0.000 0.543 248 G N 0.850 108.912 108.800 -1.230 0.000 2.488 248 G HA2 0.481 4.441 3.960 -0.000 0.000 0.301 248 G HA3 0.481 4.441 3.960 -0.000 0.000 0.301 248 G C -1.489 172.712 174.900 -1.165 0.000 1.339 248 G CA -1.114 42.971 45.100 -1.691 0.000 0.803 248 G HN 0.266 nan 8.290 nan 0.000 0.482 249 R N -0.291 119.664 120.500 -0.908 0.000 2.583 249 R HA 0.417 4.757 4.340 -0.000 0.000 0.274 249 R C 0.219 176.481 176.300 -0.062 0.000 0.998 249 R CA 0.919 56.894 56.100 -0.209 0.000 1.081 249 R CB 0.583 30.848 30.300 -0.059 0.000 0.940 249 R HN 0.781 nan 8.270 nan 0.000 0.413 250 A N 2.310 125.178 122.820 0.080 0.000 2.485 250 A HA 0.372 4.692 4.320 -0.000 0.000 0.292 250 A C -1.236 176.416 177.584 0.113 0.000 1.147 250 A CA -0.884 51.207 52.037 0.090 0.000 0.750 250 A CB 1.553 20.608 19.000 0.093 0.000 1.331 250 A HN 0.617 nan 8.150 nan 0.000 0.419 251 D N 1.842 122.345 120.400 0.172 0.000 2.472 251 D HA 0.354 4.994 4.640 -0.000 0.000 0.234 251 D C -0.723 175.777 176.300 0.333 0.000 1.088 251 D CA 0.291 54.438 54.000 0.246 0.000 0.882 251 D CB 1.218 42.236 40.800 0.364 0.000 1.037 251 D HN 0.351 nan 8.370 nan 0.000 0.520 252 T N 2.234 116.893 114.554 0.175 0.000 2.837 252 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 252 T C 0.339 175.086 174.700 0.079 0.000 0.984 252 T CA -0.450 61.742 62.100 0.154 0.000 1.049 252 T CB 1.663 70.565 68.868 0.056 0.000 0.947 252 T HN 0.084 nan 8.240 nan 0.000 0.472 253 K N 1.967 122.419 120.400 0.086 0.000 2.477 253 K HA 0.590 4.910 4.320 -0.000 0.000 0.255 253 K C -1.356 175.232 176.600 -0.020 0.000 0.952 253 K CA -0.918 55.335 56.287 -0.056 0.000 0.826 253 K CB 2.202 34.502 32.500 -0.333 0.000 1.331 253 K HN 0.312 nan 8.250 nan 0.000 0.437 254 I N 2.603 123.133 120.570 -0.068 0.000 2.362 254 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 254 I C -0.973 174.987 176.117 -0.263 0.000 0.994 254 I CA -0.486 60.711 61.300 -0.170 0.000 1.158 254 I CB 1.072 38.962 38.000 -0.183 0.000 1.315 254 I HN 0.268 nan 8.210 nan 0.000 0.451 255 L N 6.708 127.753 121.223 -0.297 0.000 2.334 255 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 255 L C -0.845 175.750 176.870 -0.458 0.000 1.036 255 L CA -0.036 54.667 54.840 -0.228 0.000 0.807 255 L CB 0.658 42.673 42.059 -0.074 0.000 1.231 255 L HN 0.275 nan 8.230 nan 0.000 0.438 256 F N 3.498 123.405 119.950 -0.071 0.000 2.493 256 F HA 0.632 5.159 4.527 -0.000 0.000 0.329 256 F C -0.192 175.544 175.800 -0.107 0.000 1.126 256 F CA -0.482 57.489 58.000 -0.048 0.000 0.937 256 F CB 1.217 40.201 39.000 -0.027 0.000 1.146 256 F HN 0.135 nan 8.300 nan 0.000 0.442 257 I N 2.829 123.423 120.570 0.041 0.000 2.466 257 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 257 I C -0.947 175.118 176.117 -0.088 0.000 1.026 257 I CA -0.492 60.767 61.300 -0.068 0.000 1.078 257 I CB 2.091 40.047 38.000 -0.073 0.000 1.249 257 I HN 0.545 nan 8.210 nan 0.000 0.429 258 E N 5.756 125.870 120.200 -0.142 0.000 2.191 258 E HA 0.319 4.668 4.350 -0.000 0.000 0.263 258 E C -0.687 175.719 176.600 -0.324 0.000 0.881 258 E CA -0.610 55.668 56.400 -0.203 0.000 0.757 258 E CB 1.307 30.928 29.700 -0.132 0.000 1.147 258 E HN 0.515 nan 8.360 nan 0.000 0.414 259 E N 1.697 121.532 120.200 -0.607 0.000 2.365 259 E HA -0.344 4.006 4.350 -0.000 0.000 0.237 259 E C 0.735 176.868 176.600 -0.779 0.000 1.238 259 E CA 0.499 56.163 56.400 -1.226 0.000 0.718 259 E CB -1.286 28.119 29.700 -0.491 0.000 1.218 259 E HN 1.090 nan 8.360 nan 0.000 0.387 260 G N -0.140 108.395 108.800 -0.442 0.000 2.213 260 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.236 260 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.236 260 G C 0.267 175.123 174.900 -0.073 0.000 0.991 260 G CA 0.371 45.447 45.100 -0.040 0.000 0.629 260 G HN 0.217 nan 8.290 nan 0.000 0.517 261 K N 1.251 121.563 120.400 -0.146 0.000 2.234 261 K HA 0.680 5.000 4.320 -0.000 0.000 0.277 261 K C 0.549 177.028 176.600 -0.202 0.000 1.038 261 K CA -0.824 55.374 56.287 -0.147 0.000 0.888 261 K CB 0.350 32.790 32.500 -0.100 0.000 1.091 261 K HN 0.235 nan 8.250 nan 0.000 0.467 262 I N 5.842 126.240 120.570 -0.286 0.000 2.587 262 I HA -0.062 4.108 4.170 -0.000 0.000 0.284 262 I C 1.185 177.200 176.117 -0.170 0.000 1.134 262 I CA -0.050 61.075 61.300 -0.293 0.000 1.410 262 I CB 0.667 38.430 38.000 -0.395 0.000 1.392 262 I HN 0.573 nan 8.210 nan 0.000 0.545 263 V N 2.664 122.508 119.914 -0.115 0.000 3.621 263 V HA 0.285 4.404 4.120 -0.000 0.000 0.263 263 V C 0.508 176.521 176.094 -0.135 0.000 1.272 263 V CA 0.403 62.643 62.300 -0.100 0.000 1.080 263 V CB -0.237 31.552 31.823 -0.058 0.000 0.816 263 V HN 0.791 nan 8.190 nan 0.000 0.451 264 H N -0.297 118.603 119.070 -0.282 0.000 3.046 264 H HA 0.669 5.225 4.556 -0.000 0.000 0.363 264 H C -1.941 173.310 175.328 -0.129 0.000 1.203 264 H CA -0.639 55.161 56.048 -0.413 0.000 1.169 264 H CB 2.632 31.661 29.762 -1.221 0.000 1.851 264 H HN 0.223 nan 8.280 nan 0.000 0.546 265 I N 2.608 122.986 120.570 -0.319 0.000 2.499 265 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 265 I C -0.390 175.689 176.117 -0.063 0.000 1.048 265 I CA -0.451 60.785 61.300 -0.108 0.000 1.062 265 I CB 1.997 39.849 38.000 -0.248 0.000 1.238 265 I HN 0.286 nan 8.210 nan 0.000 0.426 266 S N 7.095 122.902 115.700 0.180 0.000 2.482 266 S HA 0.555 5.024 4.470 -0.000 0.000 0.303 266 S C -2.504 172.115 174.600 0.032 0.000 1.091 266 S CA -1.263 57.041 58.200 0.174 0.000 1.057 266 S CB 1.892 65.317 63.200 0.375 0.000 1.031 266 S HN 0.375 nan 8.310 nan 0.000 0.485 267 P HA 0.189 nan 4.420 nan 0.000 0.274 267 P C -0.320 176.984 177.300 0.006 0.000 1.231 267 P CA -0.730 62.346 63.100 -0.041 0.000 0.790 267 P CB 0.390 32.063 31.700 -0.045 0.000 0.951 268 L N 1.409 122.635 121.223 0.006 0.000 2.506 268 L HA 0.281 4.621 4.340 -0.000 0.000 0.281 268 L C 0.272 177.157 176.870 0.025 0.000 1.228 268 L CA 1.207 56.058 54.840 0.018 0.000 0.850 268 L CB -0.000 42.071 42.059 0.020 0.000 1.110 268 L HN 0.476 nan 8.230 nan 0.000 0.496 269 S N 2.391 118.107 115.700 0.027 0.000 2.579 269 S HA 0.897 5.367 4.470 -0.000 0.000 0.272 269 S C -0.380 174.234 174.600 0.024 0.000 1.141 269 S CA 0.177 58.395 58.200 0.030 0.000 0.843 269 S CB 1.021 64.240 63.200 0.032 0.000 1.122 269 S HN 1.754 nan 8.310 nan 0.000 0.468 270 G N 1.717 110.535 108.800 0.029 0.000 2.472 270 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.205 270 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.205 270 G C 0.500 175.425 174.900 0.041 0.000 1.270 270 G CA 0.526 45.643 45.100 0.027 0.000 0.974 270 G HN 1.841 nan 8.290 nan 0.000 0.542 271 S N -0.236 115.492 115.700 0.047 0.000 2.556 271 S HA 0.611 5.080 4.470 -0.000 0.000 0.216 271 S C 1.243 175.936 174.600 0.155 0.000 0.970 271 S CA 1.403 59.661 58.200 0.097 0.000 0.912 271 S CB 0.277 63.544 63.200 0.111 0.000 0.790 271 S HN 2.273 nan 8.310 nan 0.000 0.504 272 A N 1.492 124.322 122.820 0.016 0.000 2.492 272 A HA 0.324 4.644 4.320 -0.000 0.000 0.254 272 A C 0.968 178.624 177.584 0.119 0.000 1.091 272 A CA -0.292 51.690 52.037 -0.091 0.000 0.768 272 A CB 0.118 18.957 19.000 -0.268 0.000 1.028 272 A HN 0.560 nan 8.150 nan 0.000 0.498 273 Q N 0.163 120.135 119.800 0.288 0.000 2.396 273 Q HA 0.076 4.415 4.340 -0.000 0.000 0.209 273 Q C -0.111 176.185 176.000 0.492 0.000 0.906 273 Q CA 0.549 56.556 55.803 0.340 0.000 0.927 273 Q CB 0.388 29.279 28.738 0.256 0.000 1.069 273 Q HN 0.866 nan 8.270 nan 0.000 0.523 274 H N -0.599 118.647 119.070 0.294 0.000 3.042 274 H HA 0.338 4.893 4.556 -0.000 0.000 0.345 274 H C -1.909 173.507 175.328 0.145 0.000 1.052 274 H CA -0.383 55.826 56.048 0.268 0.000 1.311 274 H CB 1.640 31.637 29.762 0.392 0.000 1.810 274 H HN -0.171 nan 8.280 nan 0.000 0.505 275 V N 5.809 125.569 119.914 -0.256 0.000 2.482 275 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 275 V C -0.445 175.528 176.094 -0.201 0.000 1.026 275 V CA -0.660 61.548 62.300 -0.153 0.000 0.856 275 V CB 1.747 33.517 31.823 -0.089 0.000 1.001 275 V HN 0.671 nan 8.190 nan 0.000 0.424 276 E N 2.697 122.842 120.200 -0.091 0.000 2.336 276 E HA 0.485 4.834 4.350 -0.000 0.000 0.267 276 E C -0.470 176.129 176.600 -0.003 0.000 0.906 276 E CA -0.846 55.534 56.400 -0.034 0.000 0.781 276 E CB 2.255 31.973 29.700 0.031 0.000 1.261 276 E HN 0.711 nan 8.360 nan 0.000 0.436 277 E N -0.027 120.180 120.200 0.012 0.000 2.210 277 E HA -0.201 4.148 4.350 -0.000 0.000 0.201 277 E C -0.707 175.900 176.600 0.012 0.000 1.339 277 E CA 0.086 56.490 56.400 0.008 0.000 0.699 277 E CB -1.665 28.007 29.700 -0.047 0.000 1.126 277 E HN 0.364 nan 8.360 nan 0.000 0.355 278 c N 1.318 119.929 118.600 0.018 0.000 2.648 278 c HA 0.145 4.715 4.570 -0.000 0.000 0.419 278 c C 1.205 175.337 174.090 0.069 0.000 1.352 278 c CA -0.214 56.137 56.329 0.036 0.000 1.816 278 c CB 0.398 42.916 42.510 0.013 0.000 2.598 278 c HN 0.380 nan 8.230 nan 0.000 0.598 279 S N 2.478 118.257 115.700 0.132 0.000 2.434 279 S HA 0.336 4.805 4.470 -0.000 0.000 0.318 279 S C -0.148 174.583 174.600 0.218 0.000 1.062 279 S CA -0.456 57.863 58.200 0.198 0.000 1.116 279 S CB 0.127 63.508 63.200 0.300 0.000 0.977 279 S HN 0.833 nan 8.310 nan 0.000 0.480 280 c N 3.403 122.089 118.600 0.144 0.000 2.399 280 c HA 0.877 5.447 4.570 -0.000 0.000 0.348 280 c C -0.436 173.732 174.090 0.129 0.000 1.183 280 c CA -0.927 55.442 56.329 0.067 0.000 2.023 280 c CB -0.069 42.426 42.510 -0.025 0.000 2.361 280 c HN 0.905 nan 8.230 nan 0.000 0.521 281 Y N -0.534 119.723 120.300 -0.072 0.000 2.552 281 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 281 Y C -3.113 172.650 175.900 -0.228 0.000 1.094 281 Y CA -2.927 55.063 58.100 -0.183 0.000 1.028 281 Y CB 0.469 38.824 38.460 -0.175 0.000 1.321 281 Y HN 0.456 nan 8.280 nan 0.000 0.456 282 P HA 0.169 nan 4.420 nan 0.000 0.271 282 P C -0.848 176.446 177.300 -0.010 0.000 1.226 282 P CA -0.025 62.913 63.100 -0.270 0.000 0.765 282 P CB 1.223 32.485 31.700 -0.730 0.000 0.835 283 R N 3.911 124.406 120.500 -0.008 0.000 2.629 283 R HA 0.193 4.533 4.340 -0.000 0.000 0.277 283 R C -0.596 175.760 176.300 0.093 0.000 1.637 283 R CA -0.902 55.245 56.100 0.079 0.000 1.663 283 R CB -0.187 30.120 30.300 0.011 0.000 1.228 283 R HN 0.355 nan 8.270 nan 0.000 0.632 284 Y N 3.799 124.133 120.300 0.056 0.000 2.904 284 Y HA -0.025 4.525 4.550 -0.000 0.000 0.336 284 Y C -1.143 174.783 175.900 0.043 0.000 1.263 284 Y CA -0.405 57.735 58.100 0.066 0.000 1.547 284 Y CB 0.926 39.449 38.460 0.104 0.000 1.272 284 Y HN 0.470 nan 8.280 nan 0.000 0.596 285 P HA 0.175 nan 4.420 nan 0.000 0.249 285 P C 0.166 177.179 177.300 -0.478 0.000 1.229 285 P CA 0.697 63.129 63.100 -1.113 0.000 0.788 285 P CB 0.445 31.634 31.700 -0.852 0.000 1.072 286 G N -0.335 108.333 108.800 -0.219 0.000 3.119 286 G HA2 0.547 4.507 3.960 -0.000 0.000 0.206 286 G HA3 0.547 4.507 3.960 -0.000 0.000 0.206 286 G C -1.416 173.427 174.900 -0.094 0.000 1.313 286 G CA -0.338 44.687 45.100 -0.124 0.000 1.010 286 G HN -0.065 nan 8.290 nan 0.000 0.578 287 V N -0.070 119.782 119.914 -0.103 0.000 2.709 287 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 287 V C -0.338 175.623 176.094 -0.221 0.000 1.062 287 V CA -0.741 61.459 62.300 -0.166 0.000 0.901 287 V CB 1.803 33.556 31.823 -0.115 0.000 1.003 287 V HN 0.783 nan 8.190 nan 0.000 0.425 288 R N 2.780 123.019 120.500 -0.434 0.000 2.599 288 R HA 0.796 5.136 4.340 -0.000 0.000 0.295 288 R C -1.521 174.500 176.300 -0.466 0.000 0.963 288 R CA -0.157 55.666 56.100 -0.460 0.000 0.883 288 R CB 1.632 31.532 30.300 -0.667 0.000 1.171 288 R HN 0.782 nan 8.270 nan 0.000 0.450 289 c N 3.143 121.655 118.600 -0.147 0.000 2.634 289 c HA 0.668 5.238 4.570 -0.000 0.000 0.313 289 c C -0.827 173.328 174.090 0.109 0.000 1.198 289 c CA -0.726 55.600 56.329 -0.005 0.000 1.605 289 c CB 1.739 44.238 42.510 -0.017 0.000 2.196 289 c HN 0.542 nan 8.230 nan 0.000 0.486 290 V N 1.893 121.922 119.914 0.191 0.000 2.531 290 V HA 0.621 4.741 4.120 -0.000 0.000 0.301 290 V C -0.085 176.084 176.094 0.125 0.000 1.034 290 V CA -0.158 62.257 62.300 0.191 0.000 0.865 290 V CB 1.348 33.360 31.823 0.315 0.000 0.995 290 V HN 1.165 nan 8.190 nan 0.000 0.424 291 c N 3.307 121.938 118.600 0.052 0.000 3.205 291 c HA 0.747 5.316 4.570 -0.000 0.000 0.372 291 c C 0.010 174.115 174.090 0.024 0.000 1.892 291 c CA -1.027 55.319 56.329 0.028 0.000 1.516 291 c CB 1.874 44.380 42.510 -0.006 0.000 2.371 291 c HN 0.912 nan 8.230 nan 0.000 0.468 292 R N 1.221 121.737 120.500 0.027 0.000 2.437 292 R HA 0.419 4.758 4.340 -0.000 0.000 0.310 292 R C -1.752 174.622 176.300 0.124 0.000 0.955 292 R CA -0.035 56.100 56.100 0.059 0.000 0.851 292 R CB 1.024 31.341 30.300 0.030 0.000 1.161 292 R HN 0.869 nan 8.270 nan 0.000 0.446 293 D N 3.163 123.676 120.400 0.188 0.000 2.329 293 D HA 0.093 4.733 4.640 -0.000 0.000 0.232 293 D C -0.424 176.057 176.300 0.303 0.000 1.088 293 D CA -0.298 53.892 54.000 0.316 0.000 0.835 293 D CB 1.492 42.499 40.800 0.346 0.000 1.078 293 D HN 0.592 nan 8.370 nan 0.000 0.495 294 N N 3.197 122.163 118.700 0.444 0.000 2.230 294 N HA 0.089 4.829 4.740 -0.000 0.000 0.202 294 N C 0.373 175.893 175.510 0.017 0.000 1.119 294 N CA -0.149 53.015 53.050 0.190 0.000 0.851 294 N CB 0.245 38.869 38.487 0.227 0.000 0.990 294 N HN 0.510 nan 8.380 nan 0.000 0.497 295 W N 0.245 121.413 121.300 -0.221 0.000 3.539 295 W HA 0.391 5.051 4.660 -0.000 0.000 0.233 295 W C 0.891 177.332 176.519 -0.130 0.000 0.900 295 W CA 0.873 58.046 57.345 -0.286 0.000 2.360 295 W CB -0.032 29.183 29.460 -0.407 0.000 1.171 295 W HN -0.264 nan 8.180 nan 0.000 0.627 296 K N -0.393 119.870 120.400 -0.229 0.000 2.402 296 K HA 0.339 4.659 4.320 -0.000 0.000 0.203 296 K C 0.447 176.921 176.600 -0.211 0.000 1.077 296 K CA 0.237 56.290 56.287 -0.389 0.000 1.051 296 K CB 1.233 33.272 32.500 -0.769 0.000 0.907 296 K HN 0.013 nan 8.250 nan 0.000 0.554 297 G N 0.428 109.180 108.800 -0.080 0.000 2.461 297 G HA2 0.228 4.188 3.960 -0.000 0.000 0.323 297 G HA3 0.228 4.188 3.960 -0.000 0.000 0.323 297 G C 0.274 175.176 174.900 0.003 0.000 1.229 297 G CA -0.548 44.514 45.100 -0.064 0.000 0.941 297 G HN 0.053 nan 8.290 nan 0.000 0.477 298 S N 0.713 116.393 115.700 -0.033 0.000 2.524 298 S HA 0.056 4.525 4.470 -0.000 0.000 0.215 298 S C 0.698 175.294 174.600 -0.007 0.000 0.986 298 S CA -0.508 57.685 58.200 -0.011 0.000 0.911 298 S CB -0.169 63.012 63.200 -0.032 0.000 0.805 298 S HN 0.634 nan 8.310 nan 0.000 0.501 299 N N 2.155 120.850 118.700 -0.008 0.000 2.513 299 N HA 0.238 4.978 4.740 -0.000 0.000 0.274 299 N C -0.688 174.937 175.510 0.192 0.000 1.189 299 N CA -0.565 52.512 53.050 0.044 0.000 0.975 299 N CB 0.320 38.805 38.487 -0.004 0.000 1.157 299 N HN 0.166 nan 8.380 nan 0.000 0.465 300 R N 0.624 121.212 120.500 0.146 0.000 2.297 300 R HA 0.358 4.698 4.340 -0.000 0.000 0.308 300 R C -2.236 174.079 176.300 0.026 0.000 1.029 300 R CA -1.588 54.575 56.100 0.105 0.000 0.929 300 R CB 0.795 31.112 30.300 0.028 0.000 1.046 300 R HN 0.485 nan 8.270 nan 0.000 0.461 301 P HA 0.078 nan 4.420 nan 0.000 0.271 301 P C -0.381 176.781 177.300 -0.230 0.000 1.218 301 P CA 0.167 62.944 63.100 -0.539 0.000 0.780 301 P CB 0.600 31.998 31.700 -0.503 0.000 0.901 302 I N 1.845 122.276 120.570 -0.231 0.000 2.412 302 I HA 0.334 4.503 4.170 -0.000 0.000 0.296 302 I C -0.260 175.806 176.117 -0.085 0.000 0.987 302 I CA -0.860 60.396 61.300 -0.073 0.000 1.180 302 I CB 1.699 39.677 38.000 -0.037 0.000 1.340 302 I HN -0.033 nan 8.210 nan 0.000 0.455 303 V N 4.665 124.558 119.914 -0.034 0.000 2.531 303 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 303 V C -0.803 175.280 176.094 -0.019 0.000 1.034 303 V CA -0.707 61.573 62.300 -0.033 0.000 0.865 303 V CB 1.834 33.634 31.823 -0.038 0.000 0.995 303 V HN 0.580 nan 8.190 nan 0.000 0.424 304 D N 3.860 124.257 120.400 -0.005 0.000 2.185 304 D HA 0.692 5.332 4.640 -0.000 0.000 0.247 304 D C -0.616 175.685 176.300 0.002 0.000 1.027 304 D CA -0.054 53.940 54.000 -0.009 0.000 0.861 304 D CB 2.369 43.179 40.800 0.015 0.000 1.202 304 D HN 0.367 nan 8.370 nan 0.000 0.453 305 I N 2.019 122.586 120.570 -0.004 0.000 2.498 305 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 305 I C -0.202 175.945 176.117 0.050 0.000 1.032 305 I CA -0.850 60.483 61.300 0.054 0.000 1.073 305 I CB 1.885 39.910 38.000 0.041 0.000 1.251 305 I HN 0.073 nan 8.210 nan 0.000 0.426 306 N N 5.329 124.071 118.700 0.071 0.000 2.444 306 N HA 0.209 4.949 4.740 -0.000 0.000 0.262 306 N C 0.404 175.901 175.510 -0.022 0.000 0.974 306 N CA -0.419 52.616 53.050 -0.025 0.000 0.933 306 N CB 2.110 40.551 38.487 -0.077 0.000 1.137 306 N HN 0.525 nan 8.380 nan 0.000 0.498 307 V N 2.324 122.216 119.914 -0.036 0.000 3.623 307 V HA 0.047 4.167 4.120 -0.000 0.000 0.271 307 V C 1.831 177.720 176.094 -0.342 0.000 1.248 307 V CA 0.988 63.274 62.300 -0.023 0.000 1.156 307 V CB -0.638 31.241 31.823 0.093 0.000 0.870 307 V HN 0.695 nan 8.190 nan 0.000 0.453 308 K N 2.336 122.494 120.400 -0.402 0.000 2.128 308 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 308 K C 1.476 177.598 176.600 -0.797 0.000 1.050 308 K CA 1.416 57.413 56.287 -0.483 0.000 0.966 308 K CB -0.269 32.051 32.500 -0.301 0.000 0.759 308 K HN 0.534 nan 8.250 nan 0.000 0.454 309 D N -1.416 118.557 120.400 -0.712 0.000 2.433 309 D HA -0.053 4.587 4.640 -0.000 0.000 0.211 309 D C -0.361 175.534 176.300 -0.675 0.000 1.114 309 D CA -0.415 53.173 54.000 -0.686 0.000 0.837 309 D CB -0.095 40.508 40.800 -0.329 0.000 0.984 309 D HN 0.323 nan 8.370 nan 0.000 0.505 310 Y N -0.177 119.826 120.300 -0.495 0.000 4.907 310 Y HA -0.274 4.276 4.550 -0.000 0.000 0.246 310 Y C 0.571 176.377 175.900 -0.157 0.000 0.968 310 Y CA 0.197 57.913 58.100 -0.641 0.000 1.961 310 Y CB -2.898 34.826 38.460 -1.227 0.000 1.487 310 Y HN 0.234 nan 8.280 nan 0.000 0.575 311 S N 1.023 116.717 115.700 -0.010 0.000 2.580 311 S HA 0.720 5.190 4.470 -0.000 0.000 0.274 311 S C -0.010 174.636 174.600 0.077 0.000 1.329 311 S CA -0.667 57.556 58.200 0.038 0.000 1.036 311 S CB 1.918 65.111 63.200 -0.011 0.000 0.919 311 S HN 0.196 nan 8.310 nan 0.000 0.515 312 I N 2.291 122.906 120.570 0.074 0.000 2.608 312 I HA 0.563 4.733 4.170 -0.000 0.000 0.295 312 I C -0.015 176.124 176.117 0.036 0.000 1.049 312 I CA -0.903 60.437 61.300 0.066 0.000 1.063 312 I CB 1.534 39.578 38.000 0.074 0.000 1.248 312 I HN 0.812 nan 8.210 nan 0.000 0.424 313 V N 2.018 121.947 119.914 0.024 0.000 3.102 313 V HA 1.012 5.131 4.120 -0.000 0.000 0.312 313 V C -0.367 175.728 176.094 0.000 0.000 1.135 313 V CA -0.636 61.673 62.300 0.015 0.000 1.022 313 V CB 1.929 33.763 31.823 0.017 0.000 1.056 313 V HN 0.953 nan 8.190 nan 0.000 0.436 314 S N 0.619 116.312 115.700 -0.012 0.000 2.588 314 S HA 0.981 5.451 4.470 -0.000 0.000 0.269 314 S C -0.513 174.050 174.600 -0.061 0.000 1.157 314 S CA 0.108 58.277 58.200 -0.051 0.000 0.824 314 S CB 1.534 64.690 63.200 -0.074 0.000 1.126 314 S HN 2.618 nan 8.310 nan 0.000 0.464 315 S N 0.202 115.818 115.700 -0.140 0.000 2.979 315 S HA 0.664 5.134 4.470 -0.000 0.000 0.302 315 S C -2.143 172.269 174.600 -0.313 0.000 1.250 315 S CA -0.854 57.287 58.200 -0.099 0.000 1.148 315 S CB -0.065 63.115 63.200 -0.033 0.000 1.409 315 S HN 0.948 nan 8.310 nan 0.000 0.517 316 Y N 0.009 120.242 120.300 -0.112 0.000 2.512 316 Y HA 0.617 5.167 4.550 -0.000 0.000 0.348 316 Y C -0.139 175.618 175.900 -0.237 0.000 0.990 316 Y CA -1.121 56.900 58.100 -0.132 0.000 1.033 316 Y CB 1.841 40.241 38.460 -0.101 0.000 1.259 316 Y HN 0.606 nan 8.280 nan 0.000 0.461 317 V N 2.130 121.981 119.914 -0.105 0.000 2.599 317 V HA -0.161 3.958 4.120 -0.000 0.000 0.300 317 V C 0.736 176.705 176.094 -0.209 0.000 1.034 317 V CA 0.273 62.401 62.300 -0.287 0.000 1.115 317 V CB 0.433 32.162 31.823 -0.156 0.000 0.934 317 V HN 1.106 nan 8.190 nan 0.000 0.485 318 c N 2.931 121.345 118.600 -0.309 0.000 2.435 318 c HA -0.066 4.504 4.570 -0.000 0.000 0.279 318 c C 2.007 175.994 174.090 -0.172 0.000 1.321 318 c CA 0.678 56.877 56.329 -0.217 0.000 1.752 318 c CB -0.631 41.748 42.510 -0.218 0.000 1.959 318 c HN 0.951 nan 8.230 nan 0.000 0.500 319 S N 0.712 116.332 115.700 -0.134 0.000 2.626 319 S HA 0.181 4.651 4.470 -0.000 0.000 0.303 319 S C 1.359 175.890 174.600 -0.115 0.000 1.256 319 S CA 0.496 58.641 58.200 -0.092 0.000 1.069 319 S CB 0.684 63.864 63.200 -0.035 0.000 0.807 319 S HN 0.620 nan 8.310 nan 0.000 0.500 320 G N 4.655 113.376 108.800 -0.132 0.000 2.471 320 G HA2 0.024 3.984 3.960 -0.000 0.000 0.219 320 G HA3 0.024 3.984 3.960 -0.000 0.000 0.219 320 G C 0.453 175.296 174.900 -0.095 0.000 1.125 320 G CA 0.115 45.130 45.100 -0.142 0.000 0.775 320 G HN 0.701 nan 8.290 nan 0.000 0.548 321 L N 2.411 123.597 121.223 -0.061 0.000 2.385 321 L HA 0.275 4.615 4.340 -0.000 0.000 0.285 321 L C 0.534 177.413 176.870 0.015 0.000 1.125 321 L CA -0.837 53.996 54.840 -0.012 0.000 0.890 321 L CB 0.762 42.830 42.059 0.015 0.000 1.251 321 L HN 0.025 nan 8.230 nan 0.000 0.445 322 V N 0.151 120.052 119.914 -0.022 0.000 2.904 322 V HA 0.580 4.699 4.120 -0.000 0.000 0.305 322 V C 1.016 177.075 176.094 -0.059 0.000 1.067 322 V CA -0.036 62.238 62.300 -0.043 0.000 1.044 322 V CB 1.462 33.254 31.823 -0.052 0.000 1.050 322 V HN 0.688 nan 8.190 nan 0.000 0.475 323 G N 0.701 109.447 108.800 -0.089 0.000 3.020 323 G HA2 0.118 4.078 3.960 -0.000 0.000 0.217 323 G HA3 0.118 4.078 3.960 -0.000 0.000 0.217 323 G C 0.226 175.053 174.900 -0.121 0.000 1.144 323 G CA 0.203 45.208 45.100 -0.158 0.000 0.760 323 G HN 0.763 nan 8.290 nan 0.000 0.548 324 D N 0.056 120.421 120.400 -0.059 0.000 2.388 324 D HA 0.575 5.214 4.640 -0.000 0.000 0.254 324 D C -0.521 175.769 176.300 -0.017 0.000 1.111 324 D CA 0.197 54.183 54.000 -0.022 0.000 0.993 324 D CB 1.447 42.255 40.800 0.012 0.000 1.118 324 D HN -0.108 nan 8.370 nan 0.000 0.502 325 T N 2.446 117.008 114.554 0.014 0.000 3.011 325 T HA 0.408 4.757 4.350 -0.000 0.000 0.303 325 T C -2.530 172.196 174.700 0.043 0.000 0.997 325 T CA -1.016 61.093 62.100 0.014 0.000 1.007 325 T CB 2.090 70.980 68.868 0.036 0.000 1.017 325 T HN 0.267 nan 8.240 nan 0.000 0.443 326 P HA 0.490 nan 4.420 nan 0.000 0.274 326 P C -0.668 176.614 177.300 -0.030 0.000 1.256 326 P CA -0.568 62.509 63.100 -0.039 0.000 0.795 326 P CB 1.082 32.744 31.700 -0.064 0.000 1.038 327 R N -1.276 119.191 120.500 -0.055 0.000 2.747 327 R HA 0.550 4.890 4.340 -0.000 0.000 0.272 327 R C -0.815 175.449 176.300 -0.060 0.000 1.032 327 R CA -1.178 54.892 56.100 -0.050 0.000 0.896 327 R CB 1.041 31.313 30.300 -0.046 0.000 1.253 327 R HN 0.156 nan 8.270 nan 0.000 0.461 328 K N 0.779 121.146 120.400 -0.055 0.000 2.102 328 K HA 0.140 4.460 4.320 -0.000 0.000 0.244 328 K C -0.136 176.433 176.600 -0.052 0.000 1.021 328 K CA -0.609 55.645 56.287 -0.054 0.000 0.913 328 K CB 0.461 32.931 32.500 -0.051 0.000 1.062 328 K HN 0.707 nan 8.250 nan 0.000 0.485 329 N N 0.217 118.888 118.700 -0.048 0.000 2.371 329 N HA -0.058 4.682 4.740 -0.000 0.000 0.243 329 N C -0.005 175.475 175.510 -0.050 0.000 1.287 329 N CA 0.104 53.127 53.050 -0.045 0.000 0.911 329 N CB 0.332 38.796 38.487 -0.039 0.000 1.142 329 N HN 0.381 nan 8.380 nan 0.000 0.451 330 D N -0.946 119.422 120.400 -0.055 0.000 2.221 330 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 330 D C 1.507 177.768 176.300 -0.066 0.000 0.982 330 D CA 1.698 55.657 54.000 -0.068 0.000 0.857 330 D CB -0.356 40.391 40.800 -0.088 0.000 0.934 330 D HN 0.712 nan 8.370 nan 0.000 0.475 331 S N -1.020 114.646 115.700 -0.056 0.000 2.446 331 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 331 S C 1.837 176.410 174.600 -0.045 0.000 1.016 331 S CA 0.475 58.645 58.200 -0.050 0.000 0.943 331 S CB 0.120 63.295 63.200 -0.043 0.000 0.786 331 S HN 0.032 nan 8.310 nan 0.000 0.508 332 S N 1.821 117.494 115.700 -0.044 0.000 2.517 332 S HA 0.243 4.713 4.470 -0.000 0.000 0.214 332 S C 0.935 175.508 174.600 -0.046 0.000 0.991 332 S CA 0.099 58.275 58.200 -0.041 0.000 0.906 332 S CB 0.078 63.255 63.200 -0.038 0.000 0.789 332 S HN 0.752 nan 8.310 nan 0.000 0.513 333 S N 2.417 118.085 115.700 -0.054 0.000 2.593 333 S HA 0.593 5.063 4.470 -0.000 0.000 0.269 333 S C 0.078 174.634 174.600 -0.073 0.000 1.334 333 S CA -0.308 57.854 58.200 -0.062 0.000 1.015 333 S CB 1.003 64.165 63.200 -0.064 0.000 0.912 333 S HN 0.431 nan 8.310 nan 0.000 0.541 334 S N 0.120 115.769 115.700 -0.085 0.000 2.615 334 S HA 0.780 5.250 4.470 -0.000 0.000 0.269 334 S C -0.873 173.629 174.600 -0.163 0.000 1.161 334 S CA -0.658 57.464 58.200 -0.129 0.000 0.817 334 S CB 1.368 64.523 63.200 -0.076 0.000 1.131 334 S HN 1.334 nan 8.310 nan 0.000 0.467 335 S N -0.698 114.833 115.700 -0.280 0.000 2.533 335 S HA 0.611 5.081 4.470 -0.000 0.000 0.271 335 S C -1.758 172.549 174.600 -0.488 0.000 1.143 335 S CA -0.552 57.490 58.200 -0.263 0.000 0.891 335 S CB 1.090 64.184 63.200 -0.177 0.000 1.105 335 S HN 0.865 nan 8.310 nan 0.000 0.468 336 H N 1.522 120.530 119.070 -0.104 0.000 2.575 336 H HA 0.351 4.906 4.556 -0.000 0.000 0.256 336 H C 0.679 175.961 175.328 -0.076 0.000 1.162 336 H CA 0.304 56.301 56.048 -0.085 0.000 0.969 336 H CB -0.016 29.698 29.762 -0.081 0.000 1.796 336 H HN 0.719 nan 8.280 nan 0.000 0.607 337 c N -1.207 117.378 118.600 -0.024 0.000 5.851 337 c HA -0.239 4.331 4.570 -0.000 0.000 0.284 337 c C 1.706 175.835 174.090 0.066 0.000 2.047 337 c CA 0.983 57.301 56.329 -0.019 0.000 1.805 337 c CB -1.623 40.855 42.510 -0.053 0.000 2.836 337 c HN 0.562 nan 8.230 nan 0.000 0.468 338 L N -0.568 120.695 121.223 0.068 0.000 2.653 338 L HA 0.272 4.612 4.340 -0.000 0.000 0.230 338 L C 0.608 177.559 176.870 0.135 0.000 1.055 338 L CA 0.650 55.555 54.840 0.108 0.000 0.880 338 L CB -0.143 41.941 42.059 0.042 0.000 1.195 338 L HN 0.432 nan 8.230 nan 0.000 0.492 339 N N 0.349 118.991 118.700 -0.097 0.000 2.328 339 N HA 0.367 5.107 4.740 -0.000 0.000 0.299 339 N C -2.707 172.274 175.510 -0.882 0.000 1.179 339 N CA -1.630 51.244 53.050 -0.294 0.000 0.793 339 N CB 2.040 40.415 38.487 -0.187 0.000 1.366 339 N HN -0.190 nan 8.380 nan 0.000 0.493 340 P HA -0.002 nan 4.420 nan 0.000 0.268 340 P C -0.516 176.481 177.300 -0.506 0.000 1.205 340 P CA 0.017 62.546 63.100 -0.952 0.000 0.771 340 P CB 0.586 31.986 31.700 -0.501 0.000 0.858 341 N N 2.071 120.544 118.700 -0.378 0.000 2.467 341 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 341 N C 0.300 175.701 175.510 -0.181 0.000 1.106 341 N CA 0.075 52.988 53.050 -0.227 0.000 0.892 341 N CB -0.897 37.490 38.487 -0.167 0.000 0.969 341 N HN 0.317 nan 8.380 nan 0.000 0.454 342 N N 0.221 118.797 118.700 -0.207 0.000 2.725 342 N HA -0.177 4.562 4.740 -0.000 0.000 0.249 342 N C -1.319 174.120 175.510 -0.119 0.000 1.103 342 N CA 0.859 53.805 53.050 -0.173 0.000 0.707 342 N CB -1.205 37.180 38.487 -0.169 0.000 1.043 342 N HN 0.670 nan 8.380 nan 0.000 0.553 343 E N 0.818 120.955 120.200 -0.105 0.000 2.145 343 E HA 0.163 4.513 4.350 -0.000 0.000 0.262 343 E C -0.028 176.536 176.600 -0.059 0.000 0.883 343 E CA -0.637 55.718 56.400 -0.076 0.000 0.748 343 E CB 0.816 30.473 29.700 -0.073 0.000 1.140 343 E HN 0.010 nan 8.360 nan 0.000 0.417 344 E N 1.663 121.836 120.200 -0.044 0.000 2.257 344 E HA -0.244 4.106 4.350 -0.000 0.000 0.224 344 E C 0.917 177.513 176.600 -0.008 0.000 1.286 344 E CA 0.864 57.251 56.400 -0.022 0.000 0.716 344 E CB -1.434 28.249 29.700 -0.029 0.000 1.159 344 E HN 0.926 nan 8.360 nan 0.000 0.367 345 G N 0.243 109.025 108.800 -0.031 0.000 2.484 345 G HA2 0.034 3.994 3.960 -0.000 0.000 0.218 345 G HA3 0.034 3.994 3.960 -0.000 0.000 0.218 345 G C 0.886 175.789 174.900 0.004 0.000 1.130 345 G CA 0.394 45.472 45.100 -0.036 0.000 0.784 345 G HN 0.424 nan 8.290 nan 0.000 0.543 346 G N -0.347 108.462 108.800 0.014 0.000 2.442 346 G HA2 0.457 4.417 3.960 -0.000 0.000 0.249 346 G HA3 0.457 4.417 3.960 -0.000 0.000 0.249 346 G C 0.034 174.953 174.900 0.032 0.000 1.263 346 G CA -0.017 45.059 45.100 -0.040 0.000 0.846 346 G HN 0.461 nan 8.290 nan 0.000 0.555 347 H N -0.540 118.577 119.070 0.078 0.000 1.532 347 H HA -0.131 4.424 4.556 -0.000 0.000 0.094 347 H C 0.650 176.032 175.328 0.090 0.000 1.033 347 H CA 1.175 57.275 56.048 0.086 0.000 1.882 347 H CB -1.129 28.676 29.762 0.072 0.000 2.241 347 H HN 1.864 nan 8.280 nan 0.000 0.952 348 G N -1.349 107.595 108.800 0.239 0.000 2.325 348 G HA2 0.486 4.446 3.960 -0.000 0.000 0.295 348 G HA3 0.486 4.446 3.960 -0.000 0.000 0.295 348 G C -1.512 173.485 174.900 0.161 0.000 1.274 348 G CA 0.127 45.321 45.100 0.157 0.000 0.857 348 G HN 0.933 nan 8.290 nan 0.000 0.499 349 V N -0.078 119.897 119.914 0.102 0.000 2.969 349 V HA 0.674 4.794 4.120 -0.000 0.000 0.304 349 V C -0.307 175.723 176.094 -0.107 0.000 1.192 349 V CA -0.891 61.456 62.300 0.079 0.000 0.962 349 V CB 1.876 33.806 31.823 0.178 0.000 1.045 349 V HN 1.008 nan 8.190 nan 0.000 0.428 350 K N 3.382 123.484 120.400 -0.497 0.000 2.448 350 K HA 0.544 4.864 4.320 -0.000 0.000 0.278 350 K C 0.114 176.660 176.600 -0.091 0.000 1.009 350 K CA 0.996 57.033 56.287 -0.416 0.000 0.995 350 K CB 0.693 32.728 32.500 -0.774 0.000 0.917 350 K HN 1.032 nan 8.250 nan 0.000 0.481 351 G N 3.187 111.988 108.800 0.001 0.000 2.782 351 G HA2 0.563 4.523 3.960 -0.000 0.000 0.304 351 G HA3 0.563 4.523 3.960 -0.000 0.000 0.304 351 G C -1.917 173.073 174.900 0.149 0.000 1.315 351 G CA -0.737 44.398 45.100 0.058 0.000 0.791 351 G HN 0.773 nan 8.290 nan 0.000 0.519 352 W N -1.663 119.645 121.300 0.012 0.000 3.066 352 W HA 0.811 5.471 4.660 -0.000 0.000 0.330 352 W C -0.948 175.603 176.519 0.053 0.000 1.253 352 W CA -1.053 56.327 57.345 0.058 0.000 1.187 352 W CB 1.086 30.581 29.460 0.059 0.000 1.434 352 W HN 1.584 nan 8.180 nan 0.000 0.572 353 A N 1.727 124.777 122.820 0.383 0.000 2.608 353 A HA 0.886 5.206 4.320 -0.000 0.000 0.292 353 A C -2.097 175.856 177.584 0.615 0.000 1.066 353 A CA -0.743 51.468 52.037 0.290 0.000 0.676 353 A CB 1.512 20.596 19.000 0.140 0.000 1.277 353 A HN 1.236 nan 8.150 nan 0.000 0.413 354 F N 0.034 120.171 119.950 0.312 0.000 2.645 354 F HA 0.707 5.234 4.527 -0.000 0.000 0.310 354 F C -0.765 174.950 175.800 -0.142 0.000 1.102 354 F CA -1.015 56.991 58.000 0.009 0.000 0.952 354 F CB 1.251 39.974 39.000 -0.461 0.000 1.326 354 F HN 0.609 nan 8.300 nan 0.000 0.456 355 D N 0.816 120.996 120.400 -0.366 0.000 2.302 355 D HA 0.255 4.895 4.640 -0.000 0.000 0.248 355 D C -1.325 174.953 176.300 -0.036 0.000 1.094 355 D CA -0.020 53.626 54.000 -0.591 0.000 0.897 355 D CB 1.997 41.961 40.800 -1.392 0.000 1.200 355 D HN 0.649 nan 8.370 nan 0.000 0.429 356 D N 0.951 121.353 120.400 0.005 0.000 2.375 356 D HA 0.369 5.009 4.640 -0.000 0.000 0.259 356 D C 1.020 177.361 176.300 0.068 0.000 1.235 356 D CA 0.287 54.375 54.000 0.148 0.000 0.924 356 D CB 0.591 41.592 40.800 0.336 0.000 1.143 356 D HN 0.715 nan 8.370 nan 0.000 0.529 357 G N 4.419 113.247 108.800 0.046 0.000 2.629 357 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.313 357 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.313 357 G C 0.988 175.925 174.900 0.061 0.000 1.217 357 G CA 0.533 45.663 45.100 0.050 0.000 0.994 357 G HN 0.569 nan 8.290 nan 0.000 0.549 358 N N 1.686 120.440 118.700 0.090 0.000 2.412 358 N HA 0.164 4.904 4.740 -0.000 0.000 0.184 358 N C -0.186 175.416 175.510 0.154 0.000 1.101 358 N CA 0.319 53.456 53.050 0.146 0.000 0.881 358 N CB 0.161 38.710 38.487 0.103 0.000 0.969 358 N HN 0.453 nan 8.380 nan 0.000 0.459 359 D N 0.409 120.849 120.400 0.066 0.000 2.348 359 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 359 D C -0.522 175.781 176.300 0.004 0.000 1.110 359 D CA -0.197 53.796 54.000 -0.012 0.000 0.967 359 D CB 2.170 42.885 40.800 -0.141 0.000 1.139 359 D HN -0.269 nan 8.370 nan 0.000 0.466 360 V N 1.422 121.299 119.914 -0.062 0.000 2.531 360 V HA 0.391 4.511 4.120 -0.000 0.000 0.301 360 V C -1.565 174.353 176.094 -0.293 0.000 1.034 360 V CA -0.738 61.545 62.300 -0.028 0.000 0.865 360 V CB 1.086 33.057 31.823 0.246 0.000 0.995 360 V HN 0.451 nan 8.190 nan 0.000 0.424 361 W N 7.690 128.747 121.300 -0.404 0.000 2.351 361 W HA 0.753 5.413 4.660 -0.000 0.000 0.311 361 W C 0.188 176.432 176.519 -0.457 0.000 1.168 361 W CA -0.467 56.619 57.345 -0.432 0.000 1.200 361 W CB 1.401 30.442 29.460 -0.698 0.000 1.221 361 W HN 0.624 nan 8.180 nan 0.000 0.519 362 M N 2.359 121.747 119.600 -0.355 0.000 2.578 362 M HA 0.858 5.338 4.480 -0.000 0.000 0.276 362 M C -0.455 175.079 176.300 -1.277 0.000 1.245 362 M CA -0.930 53.799 55.300 -0.950 0.000 0.871 362 M CB 1.866 34.046 32.600 -0.701 0.000 1.722 362 M HN 0.430 nan 8.290 nan 0.000 0.473 363 G N 1.006 108.742 108.800 -1.773 0.000 2.473 363 G HA2 0.965 4.925 3.960 -0.000 0.000 0.321 363 G HA3 0.965 4.925 3.960 -0.000 0.000 0.321 363 G C -1.398 172.843 174.900 -1.098 0.000 1.200 363 G CA -0.962 43.363 45.100 -1.291 0.000 0.963 363 G HN 1.097 nan 8.290 nan 0.000 0.483 364 R N -1.502 118.290 120.500 -1.180 0.000 2.741 364 R HA 0.582 4.922 4.340 -0.000 0.000 0.276 364 R C -0.399 175.415 176.300 -0.810 0.000 1.028 364 R CA -0.782 54.845 56.100 -0.789 0.000 0.865 364 R CB 0.280 30.308 30.300 -0.452 0.000 1.268 364 R HN 0.724 nan 8.270 nan 0.000 0.475 365 T N -1.005 113.363 114.554 -0.309 0.000 2.900 365 T HA 0.224 4.574 4.350 -0.000 0.000 0.307 365 T C 1.395 176.040 174.700 -0.092 0.000 1.065 365 T CA -0.519 61.523 62.100 -0.096 0.000 1.105 365 T CB 0.469 69.377 68.868 0.067 0.000 0.979 365 T HN 0.531 nan 8.240 nan 0.000 0.544 366 I N 1.090 121.657 120.570 -0.006 0.000 2.233 366 I HA -0.042 4.128 4.170 -0.000 0.000 0.243 366 I C 2.037 178.175 176.117 0.035 0.000 1.093 366 I CA 0.605 61.916 61.300 0.019 0.000 1.380 366 I CB -0.379 37.655 38.000 0.056 0.000 1.067 366 I HN 0.741 nan 8.210 nan 0.000 0.413 367 S N 0.789 116.531 115.700 0.069 0.000 2.560 367 S HA -0.054 4.416 4.470 -0.000 0.000 0.284 367 S C 0.945 175.551 174.600 0.010 0.000 1.327 367 S CA -0.098 58.144 58.200 0.071 0.000 1.055 367 S CB 0.719 64.017 63.200 0.163 0.000 0.868 367 S HN 0.220 nan 8.310 nan 0.000 0.506 368 E N 2.818 122.998 120.200 -0.033 0.000 2.299 368 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 368 E C 1.603 178.118 176.600 -0.142 0.000 0.998 368 E CA 0.756 57.112 56.400 -0.072 0.000 0.851 368 E CB 0.194 29.852 29.700 -0.070 0.000 0.795 368 E HN 0.623 nan 8.360 nan 0.000 0.492 369 K N -0.749 119.489 120.400 -0.270 0.000 2.350 369 K HA 0.183 4.503 4.320 -0.000 0.000 0.196 369 K C -0.017 176.192 176.600 -0.652 0.000 1.084 369 K CA 0.222 56.163 56.287 -0.577 0.000 0.967 369 K CB 0.720 32.598 32.500 -1.037 0.000 0.950 369 K HN -0.037 nan 8.250 nan 0.000 0.512 370 F N 0.645 120.615 119.950 0.035 0.000 2.598 370 F HA 0.410 4.937 4.527 -0.000 0.000 0.327 370 F C 0.405 176.246 175.800 0.068 0.000 1.057 370 F CA -1.288 56.739 58.000 0.045 0.000 0.957 370 F CB 1.296 40.317 39.000 0.036 0.000 1.278 370 F HN -0.422 nan 8.300 nan 0.000 0.484 371 R N 1.245 121.926 120.500 0.302 0.000 4.164 371 R HA 0.218 4.557 4.340 -0.000 0.000 0.195 371 R C -0.625 175.807 176.300 0.221 0.000 1.712 371 R CA -0.123 56.120 56.100 0.238 0.000 1.457 371 R CB 0.043 30.480 30.300 0.228 0.000 1.387 371 R HN 0.430 nan 8.270 nan 0.000 0.785 372 S N 0.390 116.221 115.700 0.218 0.000 2.557 372 S HA 0.662 5.132 4.470 -0.000 0.000 0.291 372 S C -0.067 174.637 174.600 0.173 0.000 1.116 372 S CA 0.111 58.422 58.200 0.184 0.000 0.992 372 S CB 1.486 64.792 63.200 0.176 0.000 1.028 372 S HN 0.748 nan 8.310 nan 0.000 0.484 373 G N 2.594 111.501 108.800 0.178 0.000 2.846 373 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.660 373 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.660 373 G C -1.252 173.805 174.900 0.261 0.000 1.464 373 G CA -0.041 45.170 45.100 0.185 0.000 0.891 373 G HN 1.461 nan 8.290 nan 0.000 0.552 374 Y N 0.452 120.815 120.300 0.104 0.000 2.480 374 Y HA 0.563 5.113 4.550 -0.000 0.000 0.329 374 Y C -0.384 175.557 175.900 0.067 0.000 1.127 374 Y CA -0.157 57.992 58.100 0.081 0.000 1.037 374 Y CB 1.675 40.203 38.460 0.114 0.000 1.320 374 Y HN 1.056 nan 8.280 nan 0.000 0.446 375 E N 2.315 122.331 120.200 -0.307 0.000 2.356 375 E HA 0.671 5.020 4.350 -0.000 0.000 0.275 375 E C -1.633 174.762 176.600 -0.342 0.000 0.904 375 E CA -1.077 55.253 56.400 -0.117 0.000 0.757 375 E CB 2.565 32.279 29.700 0.023 0.000 1.232 375 E HN 0.516 nan 8.360 nan 0.000 0.442 376 T N -0.304 114.184 114.554 -0.111 0.000 2.932 376 T HA 0.827 5.177 4.350 -0.000 0.000 0.289 376 T C -0.476 174.268 174.700 0.075 0.000 1.039 376 T CA -0.713 61.266 62.100 -0.203 0.000 1.024 376 T CB 0.818 69.693 68.868 0.012 0.000 1.090 376 T HN 0.593 nan 8.240 nan 0.000 0.496 377 F N -2.180 117.861 119.950 0.152 0.000 2.770 377 F HA 0.677 5.204 4.527 -0.000 0.000 0.313 377 F C -1.197 174.575 175.800 -0.047 0.000 1.154 377 F CA -1.511 56.561 58.000 0.120 0.000 0.923 377 F CB 1.369 40.364 39.000 -0.009 0.000 1.301 377 F HN 0.809 nan 8.300 nan 0.000 0.449 378 K N 1.716 122.042 120.400 -0.123 0.000 2.183 378 K HA 0.720 5.040 4.320 -0.000 0.000 0.274 378 K C -1.661 174.819 176.600 -0.200 0.000 1.009 378 K CA -0.672 55.205 56.287 -0.684 0.000 0.888 378 K CB 1.569 33.144 32.500 -1.541 0.000 1.078 378 K HN 0.673 nan 8.250 nan 0.000 0.459 379 V N 6.628 126.461 119.914 -0.135 0.000 2.333 379 V HA 0.249 4.369 4.120 -0.000 0.000 0.274 379 V C 0.301 176.322 176.094 -0.122 0.000 1.028 379 V CA -0.802 61.452 62.300 -0.076 0.000 0.851 379 V CB 0.790 32.621 31.823 0.013 0.000 1.000 379 V HN 0.757 nan 8.190 nan 0.000 0.456 380 I N 4.690 125.187 120.570 -0.122 0.000 2.662 380 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 380 I C 1.202 177.291 176.117 -0.047 0.000 1.161 380 I CA 0.594 61.839 61.300 -0.092 0.000 1.415 380 I CB -0.111 37.841 38.000 -0.080 0.000 1.385 380 I HN 0.813 nan 8.210 nan 0.000 0.552 381 E N 3.325 123.514 120.200 -0.018 0.000 2.883 381 E HA -0.256 4.094 4.350 -0.000 0.000 0.271 381 E C 1.354 177.971 176.600 0.028 0.000 1.049 381 E CA 0.469 56.880 56.400 0.018 0.000 0.817 381 E CB -1.282 28.422 29.700 0.006 0.000 1.407 381 E HN 1.031 nan 8.360 nan 0.000 0.434 382 G N -0.261 108.558 108.800 0.031 0.000 2.712 382 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.212 382 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.212 382 G C 0.855 175.808 174.900 0.088 0.000 1.142 382 G CA 0.346 45.463 45.100 0.029 0.000 0.789 382 G HN 0.438 nan 8.290 nan 0.000 0.535 383 W N 1.716 122.996 121.300 -0.033 0.000 2.494 383 W HA -0.043 4.617 4.660 -0.000 0.000 0.286 383 W C 2.293 178.819 176.519 0.012 0.000 1.218 383 W CA 1.500 58.846 57.345 0.002 0.000 1.313 383 W CB 0.119 29.596 29.460 0.028 0.000 1.105 383 W HN 0.331 nan 8.180 nan 0.000 0.561 384 S N -0.544 115.243 115.700 0.145 0.000 2.475 384 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 384 S C 0.773 175.375 174.600 0.004 0.000 1.042 384 S CA 0.023 58.268 58.200 0.075 0.000 0.935 384 S CB -0.058 63.222 63.200 0.134 0.000 0.801 384 S HN 0.019 nan 8.310 nan 0.000 0.509 385 K N 3.099 123.497 120.400 -0.003 0.000 2.234 385 K HA 0.403 4.722 4.320 -0.000 0.000 0.277 385 K C -2.996 173.571 176.600 -0.056 0.000 1.038 385 K CA -2.674 53.602 56.287 -0.018 0.000 0.888 385 K CB 0.837 33.330 32.500 -0.011 0.000 1.091 385 K HN 0.058 nan 8.250 nan 0.000 0.467 386 P HA -0.053 nan 4.420 nan 0.000 0.262 386 P C -0.476 176.718 177.300 -0.177 0.000 1.182 386 P CA 0.552 63.594 63.100 -0.098 0.000 0.761 386 P CB 0.296 32.026 31.700 0.049 0.000 0.795 387 N N 0.131 118.651 118.700 -0.300 0.000 2.741 387 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 387 N C -0.337 175.074 175.510 -0.164 0.000 1.112 387 N CA 1.079 53.941 53.050 -0.314 0.000 0.750 387 N CB -1.554 36.659 38.487 -0.458 0.000 1.119 387 N HN 0.376 nan 8.380 nan 0.000 0.561 388 S N -0.220 115.408 115.700 -0.119 0.000 2.549 388 S HA 0.164 4.634 4.470 -0.000 0.000 0.286 388 S C 0.980 175.526 174.600 -0.092 0.000 1.314 388 S CA 0.345 58.494 58.200 -0.085 0.000 1.062 388 S CB 0.507 63.670 63.200 -0.062 0.000 0.865 388 S HN 0.288 nan 8.310 nan 0.000 0.498 389 K N 2.946 123.291 120.400 -0.093 0.000 2.501 389 K HA 0.215 4.535 4.320 -0.000 0.000 0.204 389 K C -0.817 175.703 176.600 -0.133 0.000 1.067 389 K CA -0.369 55.850 56.287 -0.112 0.000 1.060 389 K CB 0.499 32.934 32.500 -0.107 0.000 0.873 389 K HN 0.407 nan 8.250 nan 0.000 0.540 390 L N 3.460 124.616 121.223 -0.113 0.000 2.356 390 L HA 0.123 4.463 4.340 -0.000 0.000 0.282 390 L C -0.014 176.771 176.870 -0.142 0.000 1.132 390 L CA 0.053 54.825 54.840 -0.113 0.000 0.923 390 L CB 0.019 42.029 42.059 -0.081 0.000 1.278 390 L HN 0.149 nan 8.230 nan 0.000 0.436 391 Q N 3.860 123.540 119.800 -0.200 0.000 2.205 391 Q HA 0.763 5.103 4.340 -0.000 0.000 0.249 391 Q C -0.901 175.002 176.000 -0.163 0.000 0.948 391 Q CA -0.653 55.005 55.803 -0.241 0.000 0.895 391 Q CB 2.568 30.977 28.738 -0.550 0.000 1.249 391 Q HN 0.608 nan 8.270 nan 0.000 0.458 392 I N 0.209 120.709 120.570 -0.116 0.000 3.066 392 I HA 0.239 4.409 4.170 -0.000 0.000 0.307 392 I C -1.217 174.924 176.117 0.040 0.000 1.366 392 I CA -0.837 60.438 61.300 -0.043 0.000 0.972 392 I CB 2.067 40.036 38.000 -0.051 0.000 1.307 392 I HN 1.106 nan 8.210 nan 0.000 0.470 393 N N 2.344 121.124 118.700 0.133 0.000 2.740 393 N HA -0.213 4.526 4.740 -0.000 0.000 0.248 393 N C -0.139 175.602 175.510 0.386 0.000 1.062 393 N CA 0.461 53.691 53.050 0.299 0.000 0.704 393 N CB -0.843 37.888 38.487 0.406 0.000 0.968 393 N HN 0.412 nan 8.380 nan 0.000 0.547 394 R N 1.411 122.088 120.500 0.295 0.000 2.623 394 R HA 0.069 4.409 4.340 -0.000 0.000 0.271 394 R C -0.388 176.121 176.300 0.347 0.000 1.043 394 R CA 0.780 57.079 56.100 0.333 0.000 1.083 394 R CB 0.469 30.898 30.300 0.215 0.000 0.974 394 R HN 0.248 nan 8.270 nan 0.000 0.436 395 Q N 2.458 122.464 119.800 0.344 0.000 2.305 395 Q HA 0.280 4.620 4.340 -0.000 0.000 0.271 395 Q C -1.246 174.907 176.000 0.253 0.000 1.046 395 Q CA -0.874 55.117 55.803 0.314 0.000 0.798 395 Q CB 2.930 31.860 28.738 0.319 0.000 1.286 395 Q HN 0.361 nan 8.270 nan 0.000 0.435 396 V N 4.452 124.513 119.914 0.245 0.000 2.488 396 V HA 0.058 4.178 4.120 -0.000 0.000 0.277 396 V C 0.835 177.101 176.094 0.286 0.000 1.046 396 V CA 0.247 62.680 62.300 0.222 0.000 0.986 396 V CB 0.552 32.481 31.823 0.177 0.000 0.989 396 V HN 0.793 nan 8.190 nan 0.000 0.475 397 I N 4.787 125.518 120.570 0.268 0.000 2.810 397 I HA 0.164 4.334 4.170 -0.000 0.000 0.262 397 I C 0.534 176.887 176.117 0.394 0.000 1.131 397 I CA 1.215 62.668 61.300 0.256 0.000 1.453 397 I CB 0.287 38.369 38.000 0.137 0.000 1.161 397 I HN 0.327 nan 8.210 nan 0.000 0.444 398 V N 2.949 123.055 119.914 0.320 0.000 2.482 398 V HA 0.163 4.283 4.120 -0.000 0.000 0.295 398 V C -0.841 175.369 176.094 0.194 0.000 1.026 398 V CA -1.201 61.257 62.300 0.264 0.000 0.856 398 V CB 1.771 33.758 31.823 0.273 0.000 1.001 398 V HN 0.357 nan 8.190 nan 0.000 0.424 399 D N 3.559 124.038 120.400 0.132 0.000 2.378 399 D HA 0.034 4.674 4.640 -0.000 0.000 0.238 399 D C 1.210 177.571 176.300 0.102 0.000 1.180 399 D CA -0.296 53.763 54.000 0.098 0.000 0.895 399 D CB 0.903 41.736 40.800 0.054 0.000 1.192 399 D HN 0.459 nan 8.370 nan 0.000 0.438 400 R N 1.034 121.587 120.500 0.088 0.000 2.159 400 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 400 R C 1.965 178.312 176.300 0.078 0.000 1.131 400 R CA 1.472 57.624 56.100 0.086 0.000 0.982 400 R CB -0.651 29.691 30.300 0.071 0.000 0.868 400 R HN 0.715 nan 8.270 nan 0.000 0.453 401 G N -0.200 108.637 108.800 0.062 0.000 2.848 401 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.208 401 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.208 401 G C -0.042 174.891 174.900 0.055 0.000 1.152 401 G CA -0.107 45.022 45.100 0.049 0.000 0.789 401 G HN 0.235 nan 8.290 nan 0.000 0.531 402 N N 0.049 118.797 118.700 0.079 0.000 2.292 402 N HA 0.332 5.072 4.740 -0.000 0.000 0.303 402 N C -0.499 175.079 175.510 0.113 0.000 1.140 402 N CA -0.654 52.449 53.050 0.088 0.000 0.788 402 N CB 1.808 40.354 38.487 0.098 0.000 1.361 402 N HN 0.034 nan 8.380 nan 0.000 0.489 403 R N 0.387 120.953 120.500 0.110 0.000 2.543 403 R HA 0.218 4.558 4.340 -0.000 0.000 0.277 403 R C 0.732 177.132 176.300 0.166 0.000 1.074 403 R CA -0.016 56.161 56.100 0.128 0.000 1.076 403 R CB 0.631 30.995 30.300 0.107 0.000 0.993 403 R HN 0.704 nan 8.270 nan 0.000 0.459 404 S N 0.650 116.467 115.700 0.196 0.000 3.831 404 S HA 0.880 5.350 4.470 -0.000 0.000 0.222 404 S C 0.466 175.201 174.600 0.226 0.000 1.036 404 S CA -0.139 58.199 58.200 0.229 0.000 1.519 404 S CB 1.486 64.878 63.200 0.320 0.000 1.039 404 S HN 0.756 nan 8.310 nan 0.000 0.690 405 G N -0.844 108.121 108.800 0.275 0.000 2.404 405 G HA2 0.336 4.296 3.960 -0.000 0.000 0.253 405 G HA3 0.336 4.296 3.960 -0.000 0.000 0.253 405 G C -1.741 173.415 174.900 0.425 0.000 1.253 405 G CA -0.850 44.431 45.100 0.302 0.000 0.917 405 G HN 0.507 nan 8.290 nan 0.000 0.480 406 Y N 1.379 121.816 120.300 0.229 0.000 2.652 406 Y HA 0.476 5.026 4.550 -0.000 0.000 0.344 406 Y C 1.326 177.360 175.900 0.223 0.000 1.254 406 Y CA -0.178 58.073 58.100 0.251 0.000 1.480 406 Y CB 0.884 39.525 38.460 0.301 0.000 1.345 406 Y HN 0.837 nan 8.280 nan 0.000 0.617 407 S N -0.024 115.843 115.700 0.278 0.000 2.556 407 S HA 0.939 5.409 4.470 -0.000 0.000 0.271 407 S C -0.482 174.075 174.600 -0.072 0.000 1.135 407 S CA -0.368 57.837 58.200 0.007 0.000 0.858 407 S CB 2.205 65.519 63.200 0.189 0.000 1.114 407 S HN 1.011 nan 8.310 nan 0.000 0.468 408 G N 0.259 108.599 108.800 -0.767 0.000 2.682 408 G HA2 0.641 4.601 3.960 -0.000 0.000 0.290 408 G HA3 0.641 4.601 3.960 -0.000 0.000 0.290 408 G C -1.736 172.996 174.900 -0.280 0.000 1.425 408 G CA -0.880 44.102 45.100 -0.197 0.000 0.807 408 G HN 0.891 nan 8.290 nan 0.000 0.482 409 I N 0.283 120.846 120.570 -0.011 0.000 2.499 409 I HA 0.722 4.892 4.170 -0.000 0.000 0.296 409 I C -0.588 175.686 176.117 0.262 0.000 0.992 409 I CA -1.000 60.252 61.300 -0.080 0.000 1.297 409 I CB 0.996 38.964 38.000 -0.054 0.000 1.410 409 I HN 0.500 nan 8.210 nan 0.000 0.507 410 F N 3.084 123.019 119.950 -0.025 0.000 2.613 410 F HA 0.702 5.229 4.527 -0.000 0.000 0.314 410 F C -1.040 174.711 175.800 -0.082 0.000 1.075 410 F CA -0.742 57.275 58.000 0.029 0.000 0.945 410 F CB 1.331 40.430 39.000 0.165 0.000 1.310 410 F HN 0.176 nan 8.300 nan 0.000 0.467 411 S N 1.183 116.891 115.700 0.012 0.000 2.503 411 S HA 0.791 5.261 4.470 -0.000 0.000 0.301 411 S C -1.121 173.575 174.600 0.160 0.000 1.087 411 S CA -0.757 57.359 58.200 -0.140 0.000 1.042 411 S CB 1.987 64.987 63.200 -0.334 0.000 1.043 411 S HN 0.576 nan 8.310 nan 0.000 0.489 412 V N 2.233 122.223 119.914 0.126 0.000 2.483 412 V HA 0.363 4.482 4.120 -0.000 0.000 0.297 412 V C -0.128 176.092 176.094 0.210 0.000 1.027 412 V CA -0.760 61.677 62.300 0.228 0.000 0.855 412 V CB 1.657 33.517 31.823 0.063 0.000 0.995 412 V HN 0.917 nan 8.190 nan 0.000 0.424 413 E N 3.186 123.524 120.200 0.230 0.000 2.180 413 E HA 0.478 4.828 4.350 -0.000 0.000 0.283 413 E C 0.522 177.127 176.600 0.007 0.000 1.061 413 E CA -0.057 56.393 56.400 0.083 0.000 0.861 413 E CB 1.023 30.645 29.700 -0.130 0.000 1.056 413 E HN 0.870 nan 8.360 nan 0.000 0.407 414 G N 3.500 112.299 108.800 -0.002 0.000 2.525 414 G HA2 0.006 3.966 3.960 -0.000 0.000 0.287 414 G HA3 0.006 3.966 3.960 -0.000 0.000 0.287 414 G C 0.591 175.472 174.900 -0.031 0.000 1.350 414 G CA -0.343 44.743 45.100 -0.024 0.000 1.039 414 G HN 0.637 nan 8.290 nan 0.000 0.513 415 K N -1.102 119.279 120.400 -0.031 0.000 2.032 415 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 415 K C 2.041 178.622 176.600 -0.031 0.000 1.048 415 K CA 2.171 58.439 56.287 -0.032 0.000 0.927 415 K CB -0.101 32.383 32.500 -0.026 0.000 0.712 415 K HN 0.450 nan 8.250 nan 0.000 0.441 416 S N -1.791 113.893 115.700 -0.026 0.000 2.847 416 S HA 0.199 4.669 4.470 -0.000 0.000 0.254 416 S C -0.045 174.545 174.600 -0.017 0.000 1.039 416 S CA -0.445 57.742 58.200 -0.023 0.000 1.113 416 S CB -0.515 62.673 63.200 -0.019 0.000 1.092 416 S HN 0.419 nan 8.310 nan 0.000 0.620 417 c N 0.220 118.811 118.600 -0.015 0.000 3.288 417 c HA 0.822 5.392 4.570 -0.000 0.000 0.318 417 c C -1.324 172.771 174.090 0.007 0.000 1.356 417 c CA -1.129 55.196 56.329 -0.007 0.000 1.359 417 c CB 0.404 42.902 42.510 -0.020 0.000 1.688 417 c HN 0.245 nan 8.230 nan 0.000 0.467 418 I N 3.602 124.187 120.570 0.026 0.000 2.304 418 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 418 I C 0.192 176.261 176.117 -0.080 0.000 1.018 418 I CA -0.059 61.272 61.300 0.051 0.000 1.260 418 I CB 0.463 38.554 38.000 0.151 0.000 1.390 418 I HN 0.783 nan 8.210 nan 0.000 0.475 419 N N 5.960 124.589 118.700 -0.119 0.000 2.495 419 N HA 0.408 5.148 4.740 -0.000 0.000 0.280 419 N C -0.557 174.728 175.510 -0.373 0.000 1.168 419 N CA -0.430 52.475 53.050 -0.242 0.000 0.978 419 N CB 1.149 39.498 38.487 -0.229 0.000 1.191 419 N HN 0.246 nan 8.380 nan 0.000 0.497 420 R N 1.264 121.454 120.500 -0.516 0.000 2.562 420 R HA 0.558 4.898 4.340 -0.000 0.000 0.298 420 R C -0.817 175.159 176.300 -0.541 0.000 0.961 420 R CA -0.438 55.250 56.100 -0.687 0.000 0.881 420 R CB 0.347 29.896 30.300 -1.251 0.000 1.159 420 R HN 0.568 nan 8.270 nan 0.000 0.450 421 c N 2.115 120.248 118.600 -0.777 0.000 3.044 421 c HA 0.807 5.377 4.570 -0.000 0.000 0.315 421 c C -0.780 172.844 174.090 -0.777 0.000 1.320 421 c CA -0.872 54.928 56.329 -0.881 0.000 1.582 421 c CB 1.434 42.947 42.510 -1.662 0.000 2.039 421 c HN 0.859 nan 8.230 nan 0.000 0.466 422 F N -0.113 119.465 119.950 -0.620 0.000 2.645 422 F HA 0.808 5.334 4.527 -0.000 0.000 0.310 422 F C -1.044 174.772 175.800 0.027 0.000 1.102 422 F CA -1.158 56.543 58.000 -0.497 0.000 0.952 422 F CB 0.794 39.072 39.000 -1.203 0.000 1.326 422 F HN 0.726 nan 8.300 nan 0.000 0.456 423 Y N -0.011 120.401 120.300 0.187 0.000 2.587 423 Y HA 0.890 5.440 4.550 -0.000 0.000 0.337 423 Y C -1.645 174.373 175.900 0.197 0.000 1.065 423 Y CA -2.007 56.178 58.100 0.142 0.000 1.126 423 Y CB 1.473 40.052 38.460 0.198 0.000 1.279 423 Y HN 0.554 nan 8.280 nan 0.000 0.489 424 V N 1.592 121.613 119.914 0.178 0.000 2.483 424 V HA 0.262 4.382 4.120 -0.000 0.000 0.297 424 V C -0.535 175.710 176.094 0.251 0.000 1.027 424 V CA -1.051 61.291 62.300 0.069 0.000 0.855 424 V CB 1.387 33.094 31.823 -0.193 0.000 0.995 424 V HN 0.894 nan 8.190 nan 0.000 0.424 425 E N 4.659 125.052 120.200 0.321 0.000 2.290 425 E HA 0.372 4.722 4.350 -0.000 0.000 0.277 425 E C -1.162 175.567 176.600 0.215 0.000 1.035 425 E CA -0.419 56.158 56.400 0.295 0.000 0.873 425 E CB 0.777 30.674 29.700 0.329 0.000 1.029 425 E HN 0.625 nan 8.360 nan 0.000 0.419 426 L N 7.113 128.448 121.223 0.187 0.000 2.297 426 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 426 L C -0.183 176.785 176.870 0.163 0.000 1.040 426 L CA -0.552 54.390 54.840 0.171 0.000 0.867 426 L CB 0.549 42.706 42.059 0.163 0.000 1.244 426 L HN 0.510 nan 8.230 nan 0.000 0.433 427 I N 3.832 124.495 120.570 0.156 0.000 2.474 427 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 427 I C 0.188 176.397 176.117 0.154 0.000 1.048 427 I CA -0.304 61.084 61.300 0.146 0.000 1.383 427 I CB 0.577 38.646 38.000 0.115 0.000 1.412 427 I HN 0.502 nan 8.210 nan 0.000 0.531 428 R N 4.049 124.674 120.500 0.208 0.000 2.795 428 R HA 0.780 5.120 4.340 -0.000 0.000 0.275 428 R C 0.042 176.469 176.300 0.212 0.000 0.981 428 R CA -0.541 55.697 56.100 0.230 0.000 0.917 428 R CB 1.605 32.124 30.300 0.365 0.000 1.202 428 R HN 0.905 nan 8.270 nan 0.000 0.469 429 G N 1.566 110.325 108.800 -0.069 0.000 2.512 429 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.210 429 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.210 429 G C -0.757 174.005 174.900 -0.230 0.000 1.295 429 G CA -0.724 44.149 45.100 -0.377 0.000 0.934 429 G HN 0.502 nan 8.290 nan 0.000 0.554 430 R N 0.338 120.689 120.500 -0.249 0.000 2.679 430 R HA 0.334 4.674 4.340 -0.000 0.000 0.269 430 R C 1.659 177.899 176.300 -0.100 0.000 1.076 430 R CA 0.358 56.345 56.100 -0.188 0.000 1.160 430 R CB 0.470 30.659 30.300 -0.185 0.000 1.054 430 R HN 0.583 nan 8.270 nan 0.000 0.507 431 K N 1.122 121.468 120.400 -0.089 0.000 2.103 431 K HA -0.208 4.112 4.320 -0.000 0.000 0.204 431 K C 2.019 178.540 176.600 -0.133 0.000 1.052 431 K CA 1.311 57.533 56.287 -0.108 0.000 0.945 431 K CB 0.040 32.497 32.500 -0.072 0.000 0.722 431 K HN 0.528 nan 8.250 nan 0.000 0.443 432 Q N 1.515 121.247 119.800 -0.114 0.000 2.124 432 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 432 Q C -0.297 175.608 176.000 -0.158 0.000 0.977 432 Q CA 1.313 57.039 55.803 -0.128 0.000 0.850 432 Q CB 0.303 28.978 28.738 -0.104 0.000 0.901 432 Q HN 0.242 nan 8.270 nan 0.000 0.429 433 E N 0.493 120.584 120.200 -0.183 0.000 2.073 433 E HA 0.091 4.440 4.350 -0.000 0.000 0.269 433 E C -0.255 176.157 176.600 -0.314 0.000 0.917 433 E CA 0.074 56.342 56.400 -0.220 0.000 0.757 433 E CB 1.424 31.002 29.700 -0.204 0.000 1.111 433 E HN 0.306 nan 8.360 nan 0.000 0.410 434 T N -0.588 113.779 114.554 -0.312 0.000 3.069 434 T HA 0.062 4.412 4.350 -0.000 0.000 0.252 434 T C 1.001 175.411 174.700 -0.482 0.000 1.053 434 T CA -0.165 61.684 62.100 -0.418 0.000 0.964 434 T CB 0.068 68.721 68.868 -0.358 0.000 1.005 434 T HN 0.161 nan 8.240 nan 0.000 0.532 435 E N 1.552 121.530 120.200 -0.370 0.000 2.265 435 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 435 E C 1.098 177.469 176.600 -0.381 0.000 0.996 435 E CA 0.605 56.818 56.400 -0.311 0.000 0.832 435 E CB -0.198 29.383 29.700 -0.198 0.000 0.756 435 E HN 0.744 nan 8.360 nan 0.000 0.491 436 V N -4.316 115.261 119.914 -0.561 0.000 3.113 436 V HA 0.405 4.525 4.120 -0.000 0.000 0.316 436 V C -0.336 175.310 176.094 -0.747 0.000 1.125 436 V CA -1.061 60.858 62.300 -0.635 0.000 1.026 436 V CB 1.126 32.263 31.823 -1.143 0.000 1.080 436 V HN 0.101 nan 8.190 nan 0.000 0.444 437 W N -0.191 120.860 121.300 -0.415 0.000 3.177 437 W HA 0.382 5.041 4.660 -0.000 0.000 0.309 437 W C 0.845 177.280 176.519 -0.140 0.000 1.224 437 W CA -0.482 56.735 57.345 -0.213 0.000 1.718 437 W CB 0.194 29.623 29.460 -0.052 0.000 1.078 437 W HN 0.766 nan 8.180 nan 0.000 0.618 438 W N 0.416 121.829 121.300 0.188 0.000 2.298 438 W HA 0.723 5.383 4.660 -0.000 0.000 0.358 438 W C -0.661 175.899 176.519 0.069 0.000 1.241 438 W CA -0.752 56.667 57.345 0.124 0.000 1.385 438 W CB -0.120 29.407 29.460 0.111 0.000 1.225 438 W HN -0.465 nan 8.180 nan 0.000 0.654 439 T N 1.584 116.430 114.554 0.487 0.000 2.881 439 T HA 0.389 4.738 4.350 -0.000 0.000 0.291 439 T C -0.800 174.141 174.700 0.402 0.000 0.990 439 T CA -0.276 62.044 62.100 0.367 0.000 0.976 439 T CB 1.770 70.728 68.868 0.150 0.000 0.970 439 T HN 0.507 nan 8.240 nan 0.000 0.438 440 S N 2.309 118.273 115.700 0.440 0.000 2.819 440 S HA 0.791 5.261 4.470 -0.000 0.000 0.299 440 S C -1.755 172.970 174.600 0.209 0.000 1.192 440 S CA -0.828 57.518 58.200 0.243 0.000 0.847 440 S CB 1.308 64.559 63.200 0.085 0.000 1.224 440 S HN 0.899 nan 8.310 nan 0.000 0.537 441 N N -0.239 118.554 118.700 0.155 0.000 2.610 441 N HA 0.486 5.226 4.740 -0.000 0.000 0.264 441 N C -1.167 174.424 175.510 0.135 0.000 1.348 441 N CA -0.450 52.692 53.050 0.153 0.000 0.819 441 N CB 1.536 40.111 38.487 0.146 0.000 1.521 441 N HN 0.660 nan 8.380 nan 0.000 0.497 442 S N -0.350 115.429 115.700 0.131 0.000 2.801 442 S HA 0.834 5.304 4.470 -0.000 0.000 0.312 442 S C 0.190 174.862 174.600 0.120 0.000 1.112 442 S CA -0.784 57.479 58.200 0.104 0.000 0.943 442 S CB 0.936 64.187 63.200 0.084 0.000 1.269 442 S HN 0.749 nan 8.310 nan 0.000 0.558 443 I N -2.130 118.494 120.570 0.090 0.000 2.865 443 I HA 0.913 5.083 4.170 -0.000 0.000 0.302 443 I C -1.335 174.845 176.117 0.104 0.000 1.140 443 I CA -1.263 60.107 61.300 0.118 0.000 1.021 443 I CB 1.961 40.022 38.000 0.102 0.000 1.233 443 I HN 0.581 nan 8.210 nan 0.000 0.427 444 V N 4.977 124.975 119.914 0.140 0.000 2.876 444 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 444 V C -1.168 175.005 176.094 0.130 0.000 1.085 444 V CA -0.390 61.989 62.300 0.133 0.000 0.945 444 V CB 2.343 34.286 31.823 0.201 0.000 1.017 444 V HN 0.678 nan 8.190 nan 0.000 0.428 445 V N 6.142 126.119 119.914 0.105 0.000 2.733 445 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 445 V C -1.158 174.958 176.094 0.036 0.000 1.084 445 V CA -0.556 61.801 62.300 0.095 0.000 0.905 445 V CB 1.715 33.666 31.823 0.214 0.000 1.010 445 V HN 0.731 nan 8.190 nan 0.000 0.424 446 F N 1.971 121.594 119.950 -0.545 0.000 2.577 446 F HA 0.778 5.305 4.527 -0.000 0.000 0.318 446 F C 0.084 175.597 175.800 -0.479 0.000 1.065 446 F CA -0.599 57.093 58.000 -0.513 0.000 0.929 446 F CB 2.009 40.599 39.000 -0.683 0.000 1.237 446 F HN 0.453 nan 8.300 nan 0.000 0.468 447 c N 1.108 119.599 118.600 -0.182 0.000 2.634 447 c HA 0.723 5.293 4.570 -0.000 0.000 0.313 447 c C 0.561 174.636 174.090 -0.025 0.000 1.198 447 c CA -1.119 55.043 56.329 -0.278 0.000 1.605 447 c CB 1.354 43.477 42.510 -0.646 0.000 2.196 447 c HN 1.025 nan 8.230 nan 0.000 0.486 448 G N 1.677 110.458 108.800 -0.032 0.000 2.391 448 G HA2 0.419 4.379 3.960 -0.000 0.000 0.234 448 G HA3 0.419 4.379 3.960 -0.000 0.000 0.234 448 G C -0.170 174.577 174.900 -0.255 0.000 1.284 448 G CA 0.535 45.488 45.100 -0.246 0.000 0.873 448 G HN 0.804 nan 8.290 nan 0.000 0.549 449 T N -1.254 113.128 114.554 -0.287 0.000 2.909 449 T HA 0.479 4.829 4.350 -0.000 0.000 0.299 449 T C 1.173 175.797 174.700 -0.127 0.000 1.073 449 T CA 0.102 62.110 62.100 -0.153 0.000 0.999 449 T CB 1.450 70.288 68.868 -0.051 0.000 1.098 449 T HN 0.848 nan 8.240 nan 0.000 0.477 450 S N 1.939 117.598 115.700 -0.069 0.000 2.556 450 S HA 0.350 4.820 4.470 -0.000 0.000 0.216 450 S C 1.180 175.786 174.600 0.010 0.000 0.970 450 S CA 0.166 58.347 58.200 -0.031 0.000 0.912 450 S CB 0.076 63.257 63.200 -0.031 0.000 0.790 450 S HN 0.846 nan 8.310 nan 0.000 0.504 451 G N 1.662 110.479 108.800 0.029 0.000 2.829 451 G HA2 0.537 4.497 3.960 -0.000 0.000 0.173 451 G HA3 0.537 4.497 3.960 -0.000 0.000 0.173 451 G C -0.030 174.905 174.900 0.059 0.000 1.476 451 G CA 0.219 45.344 45.100 0.042 0.000 1.072 451 G HN 0.588 nan 8.290 nan 0.000 0.577 452 T N -2.970 111.611 114.554 0.045 0.000 2.888 452 T HA 0.719 5.069 4.350 -0.000 0.000 0.288 452 T C -0.911 173.838 174.700 0.082 0.000 1.063 452 T CA -0.596 61.459 62.100 -0.075 0.000 1.010 452 T CB 1.924 70.724 68.868 -0.112 0.000 1.214 452 T HN 1.195 nan 8.240 nan 0.000 0.533 453 Y N -2.692 117.666 120.300 0.096 0.000 2.713 453 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 453 Y C 0.116 176.111 175.900 0.159 0.000 1.222 453 Y CA -1.247 56.934 58.100 0.134 0.000 1.061 453 Y CB 0.598 39.157 38.460 0.166 0.000 1.314 453 Y HN 0.952 nan 8.280 nan 0.000 0.453 454 G N 0.126 109.179 108.800 0.423 0.000 3.134 454 G HA2 0.641 4.600 3.960 -0.000 0.000 0.158 454 G HA3 0.641 4.600 3.960 -0.000 0.000 0.158 454 G C -0.804 174.361 174.900 0.441 0.000 1.334 454 G CA -0.240 45.059 45.100 0.333 0.000 1.001 454 G HN 1.151 nan 8.290 nan 0.000 0.600 455 T N -3.767 111.002 114.554 0.359 0.000 2.883 455 T HA 0.784 5.134 4.350 -0.000 0.000 0.296 455 T C -0.157 174.693 174.700 0.250 0.000 1.117 455 T CA 0.085 62.390 62.100 0.342 0.000 1.006 455 T CB 1.943 70.941 68.868 0.216 0.000 1.191 455 T HN 1.871 nan 8.240 nan 0.000 0.508 456 G N -0.352 108.497 108.800 0.082 0.000 2.341 456 G HA2 0.569 4.529 3.960 -0.000 0.000 0.299 456 G HA3 0.569 4.529 3.960 -0.000 0.000 0.299 456 G C -1.539 172.972 174.900 -0.648 0.000 1.274 456 G CA -0.160 44.625 45.100 -0.524 0.000 0.853 456 G HN 1.271 nan 8.290 nan 0.000 0.493 457 S N -0.894 114.168 115.700 -1.063 0.000 2.566 457 S HA 0.618 5.088 4.470 -0.000 0.000 0.273 457 S C -1.925 172.353 174.600 -0.538 0.000 1.157 457 S CA -0.496 57.422 58.200 -0.471 0.000 0.938 457 S CB 0.873 63.970 63.200 -0.171 0.000 1.087 457 S HN 0.638 nan 8.310 nan 0.000 0.474 458 W N 5.899 127.297 121.300 0.164 0.000 2.148 458 W HA 0.289 4.949 4.660 -0.000 0.000 0.288 458 W C -2.720 173.883 176.519 0.139 0.000 0.920 458 W CA -1.466 55.978 57.345 0.165 0.000 1.904 458 W CB 0.969 30.572 29.460 0.238 0.000 2.083 458 W HN 0.512 nan 8.180 nan 0.000 0.398 459 P HA 0.078 nan 4.420 nan 0.000 0.282 459 P C 0.665 178.068 177.300 0.172 0.000 1.287 459 P CA 0.068 63.281 63.100 0.190 0.000 0.792 459 P CB 1.683 33.459 31.700 0.128 0.000 1.163 460 D N -0.633 119.856 120.400 0.149 0.000 2.097 460 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 460 D C 1.423 177.792 176.300 0.116 0.000 0.989 460 D CA 2.501 56.582 54.000 0.135 0.000 0.827 460 D CB -0.707 40.175 40.800 0.136 0.000 0.966 460 D HN 0.668 nan 8.370 nan 0.000 0.456 461 G N -0.680 108.182 108.800 0.104 0.000 2.176 461 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 461 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 461 G C 0.453 175.401 174.900 0.079 0.000 0.979 461 G CA 0.481 45.632 45.100 0.085 0.000 0.641 461 G HN 0.794 nan 8.290 nan 0.000 0.530 462 A N 0.219 123.096 122.820 0.095 0.000 2.462 462 A HA 0.479 4.799 4.320 -0.000 0.000 0.243 462 A C 0.314 177.954 177.584 0.093 0.000 1.076 462 A CA 0.646 52.744 52.037 0.101 0.000 0.773 462 A CB 0.388 19.472 19.000 0.139 0.000 1.010 462 A HN 0.389 nan 8.150 nan 0.000 0.493 463 D N 2.196 122.646 120.400 0.083 0.000 2.380 463 D HA 0.168 4.808 4.640 -0.000 0.000 0.230 463 D C 0.876 177.226 176.300 0.082 0.000 1.154 463 D CA -0.404 53.636 54.000 0.067 0.000 0.859 463 D CB 0.599 41.430 40.800 0.051 0.000 1.045 463 D HN 0.325 nan 8.370 nan 0.000 0.495 464 I N 4.263 124.874 120.570 0.068 0.000 2.399 464 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 464 I C 1.512 177.652 176.117 0.038 0.000 1.146 464 I CA 1.087 62.421 61.300 0.056 0.000 1.412 464 I CB -0.082 37.909 38.000 -0.015 0.000 1.076 464 I HN 0.397 nan 8.210 nan 0.000 0.432 465 N N -0.323 118.393 118.700 0.027 0.000 2.398 465 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 465 N C 1.354 176.890 175.510 0.043 0.000 1.122 465 N CA 0.546 53.608 53.050 0.020 0.000 0.866 465 N CB 0.258 38.749 38.487 0.006 0.000 0.970 465 N HN 0.401 nan 8.380 nan 0.000 0.462 466 L N -0.336 120.925 121.223 0.063 0.000 2.693 466 L HA 0.259 4.599 4.340 -0.000 0.000 0.235 466 L C 0.333 177.262 176.870 0.098 0.000 1.127 466 L CA 0.053 54.934 54.840 0.068 0.000 0.914 466 L CB 0.136 42.230 42.059 0.058 0.000 1.193 466 L HN -0.007 nan 8.230 nan 0.000 0.502 467 M N 1.098 120.785 119.600 0.145 0.000 2.255 467 M HA 0.318 4.798 4.480 -0.000 0.000 0.336 467 M C -2.124 174.309 176.300 0.221 0.000 1.135 467 M CA -2.213 53.221 55.300 0.222 0.000 1.145 467 M CB -0.018 32.837 32.600 0.424 0.000 1.473 467 M HN -0.259 nan 8.290 nan 0.000 0.462 468 P HA 0.188 nan 4.420 nan 0.000 0.268 468 P C -0.315 177.233 177.300 0.413 0.000 1.205 468 P CA -0.194 63.042 63.100 0.226 0.000 0.771 468 P CB 0.055 31.846 31.700 0.152 0.000 0.858 469 I N 0.000 120.771 120.570 0.335 0.000 2.984 469 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 469 I CA 0.000 61.526 61.300 0.376 0.000 1.566 469 I CB 0.000 38.181 38.000 0.302 0.000 1.214 469 I HN 0.000 nan 8.210 nan 0.000 0.494