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 3k37_1_A DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPD NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.172 177.300 -0.213 0.000 1.155 78 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 78 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 79 E N -0.108 120.002 120.200 -0.150 0.000 2.222 79 E HA 0.452 4.797 4.350 -0.010 0.000 0.272 79 E C -0.878 175.666 176.600 -0.092 0.000 0.982 79 E CA -0.380 55.919 56.400 -0.169 0.000 0.842 79 E CB 0.535 30.218 29.700 -0.028 0.000 1.144 79 E HN 0.341 nan 8.360 nan 0.000 0.397 80 W N 1.948 123.280 121.300 0.052 0.000 2.193 80 W HA 0.095 4.749 4.660 -0.010 0.000 0.338 80 W C 0.844 177.358 176.519 -0.008 0.000 1.310 80 W CA -0.478 56.851 57.345 -0.026 0.000 1.243 80 W CB 0.294 29.686 29.460 -0.114 0.000 1.165 80 W HN 0.360 nan 8.180 nan 0.000 0.566 81 T N 0.207 114.866 114.554 0.175 0.000 2.913 81 T HA 0.498 4.842 4.350 -0.010 0.000 0.287 81 T C -1.033 173.555 174.700 -0.187 0.000 1.008 81 T CA -0.432 61.721 62.100 0.090 0.000 1.067 81 T CB 0.839 69.749 68.868 0.069 0.000 0.996 81 T HN 0.342 nan 8.240 nan 0.000 0.513 82 Y N 0.504 120.772 120.300 -0.052 0.000 2.553 82 Y HA 0.494 5.039 4.550 -0.009 0.000 0.347 82 Y C -2.209 173.552 175.900 -0.233 0.000 1.019 82 Y CA -2.654 55.330 58.100 -0.193 0.000 1.032 82 Y CB 1.958 40.332 38.460 -0.143 0.000 1.284 82 Y HN 0.566 nan 8.280 nan 0.000 0.466 83 P HA 0.153 nan 4.420 nan 0.000 0.264 83 P C -0.921 176.344 177.300 -0.058 0.000 1.193 83 P CA 0.079 63.068 63.100 -0.186 0.000 0.763 83 P CB 1.049 32.543 31.700 -0.343 0.000 0.810 84 R N 1.560 122.055 120.500 -0.009 0.000 2.810 84 R HA 0.530 4.864 4.340 -0.010 0.000 0.245 84 R C -0.092 176.213 176.300 0.008 0.000 1.168 84 R CA -1.257 54.843 56.100 -0.001 0.000 1.096 84 R CB -0.009 30.295 30.300 0.007 0.000 1.259 84 R HN 0.252 nan 8.270 nan 0.000 0.518 85 L N 1.117 122.345 121.223 0.008 0.000 2.525 85 L HA 0.060 4.394 4.340 -0.010 0.000 0.278 85 L C 0.014 176.899 176.870 0.025 0.000 1.218 85 L CA 0.606 55.459 54.840 0.020 0.000 0.878 85 L CB 0.413 42.480 42.059 0.014 0.000 1.127 85 L HN 0.604 nan 8.230 nan 0.000 0.492 86 S N 1.626 117.351 115.700 0.041 0.000 2.572 86 S HA 0.127 4.592 4.470 -0.010 0.000 0.279 86 S C 0.209 174.819 174.600 0.017 0.000 1.341 86 S CA -0.835 57.385 58.200 0.033 0.000 1.043 86 S CB 0.324 63.560 63.200 0.061 0.000 0.887 86 S HN 0.708 nan 8.310 nan 0.000 0.516 87 c N 4.358 122.953 118.600 -0.008 0.000 2.702 87 c HA 0.195 4.759 4.570 -0.010 0.000 0.411 87 c C -1.491 172.595 174.090 -0.006 0.000 1.286 87 c CA -1.072 55.247 56.329 -0.017 0.000 1.979 87 c CB -1.096 41.388 42.510 -0.044 0.000 2.728 87 c HN 0.616 nan 8.230 nan 0.000 0.652 88 P HA 0.450 nan 4.420 nan 0.000 0.269 88 P C -0.122 177.181 177.300 0.006 0.000 1.215 88 P CA 0.664 63.772 63.100 0.013 0.000 0.780 88 P CB 0.512 32.216 31.700 0.007 0.000 0.898 89 G N -0.289 108.534 108.800 0.039 0.000 2.368 89 G HA2 0.328 4.282 3.960 -0.010 0.000 0.303 89 G HA3 0.328 4.282 3.960 -0.010 0.000 0.303 89 G C -0.350 174.635 174.900 0.141 0.000 1.590 89 G CA -0.050 45.078 45.100 0.048 0.000 0.938 89 G HN 0.522 nan 8.290 nan 0.000 0.675 90 S N -1.506 114.300 115.700 0.177 0.000 2.893 90 S HA 0.624 5.089 4.470 -0.010 0.000 0.258 90 S C 0.324 175.181 174.600 0.430 0.000 1.034 90 S CA 0.717 59.102 58.200 0.308 0.000 1.167 90 S CB 1.001 64.315 63.200 0.189 0.000 1.137 90 S HN 1.616 nan 8.310 nan 0.000 0.650 91 T N 0.749 115.495 114.554 0.320 0.000 2.853 91 T HA 0.666 5.010 4.350 -0.010 0.000 0.311 91 T C -1.937 172.889 174.700 0.210 0.000 1.307 91 T CA -0.413 61.896 62.100 0.349 0.000 1.019 91 T CB 0.858 69.873 68.868 0.246 0.000 1.264 91 T HN 0.052 nan 8.240 nan 0.000 0.497 92 F N 2.318 122.181 119.950 -0.145 0.000 2.403 92 F HA 0.733 5.254 4.527 -0.010 0.000 0.326 92 F C 0.738 176.569 175.800 0.051 0.000 1.081 92 F CA -0.599 57.312 58.000 -0.147 0.000 1.041 92 F CB 1.407 40.296 39.000 -0.185 0.000 1.234 92 F HN 0.369 nan 8.300 nan 0.000 0.503 93 Q N 0.396 120.315 119.800 0.199 0.000 2.456 93 Q HA 0.217 4.551 4.340 -0.010 0.000 0.284 93 Q C -1.010 174.953 176.000 -0.061 0.000 1.061 93 Q CA -1.117 54.775 55.803 0.147 0.000 0.799 93 Q CB 2.727 31.484 28.738 0.031 0.000 1.445 93 Q HN 0.568 nan 8.270 nan 0.000 0.411 94 K N 0.435 120.678 120.400 -0.262 0.000 2.416 94 K HA 0.304 4.618 4.320 -0.010 0.000 0.283 94 K C 0.031 176.381 176.600 -0.417 0.000 1.037 94 K CA 0.610 56.374 56.287 -0.872 0.000 0.995 94 K CB 0.503 32.770 32.500 -0.390 0.000 0.938 94 K HN 0.697 nan 8.250 nan 0.000 0.475 95 A N 5.471 128.041 122.820 -0.417 0.000 2.011 95 A HA 0.293 4.608 4.320 -0.010 0.000 0.204 95 A C 0.077 177.597 177.584 -0.107 0.000 1.520 95 A CA 0.024 51.949 52.037 -0.185 0.000 0.819 95 A CB 0.429 19.350 19.000 -0.132 0.000 1.087 95 A HN 0.632 nan 8.150 nan 0.000 0.526 96 L N 0.298 121.465 121.223 -0.093 0.000 2.565 96 L HA 0.521 4.855 4.340 -0.010 0.000 0.261 96 L C -2.224 174.644 176.870 -0.003 0.000 0.932 96 L CA -0.780 54.045 54.840 -0.025 0.000 0.878 96 L CB 2.156 44.214 42.059 -0.001 0.000 1.333 96 L HN 0.376 nan 8.230 nan 0.000 0.409 97 L N 5.412 126.647 121.223 0.019 0.000 2.322 97 L HA 0.617 4.951 4.340 -0.010 0.000 0.281 97 L C -1.120 175.786 176.870 0.059 0.000 1.014 97 L CA -0.173 54.695 54.840 0.047 0.000 0.815 97 L CB 1.537 43.626 42.059 0.049 0.000 1.247 97 L HN 0.357 nan 8.230 nan 0.000 0.421 98 I N 4.310 124.926 120.570 0.077 0.000 2.390 98 I HA 0.286 4.450 4.170 -0.010 0.000 0.283 98 I C 0.012 176.213 176.117 0.141 0.000 1.016 98 I CA -0.071 61.296 61.300 0.113 0.000 1.151 98 I CB 0.935 39.017 38.000 0.138 0.000 1.293 98 I HN 0.678 nan 8.210 nan 0.000 0.458 99 S N 8.378 124.146 115.700 0.113 0.000 2.080 99 S HA 0.419 4.884 4.470 -0.010 0.000 0.162 99 S C -1.670 172.944 174.600 0.023 0.000 1.618 99 S CA -1.214 57.047 58.200 0.103 0.000 1.200 99 S CB 0.478 63.711 63.200 0.056 0.000 1.135 99 S HN 0.280 nan 8.310 nan 0.000 0.455 100 P HA -0.094 nan 4.420 nan 0.000 0.219 100 P C 0.866 177.984 177.300 -0.303 0.000 1.146 100 P CA 1.015 64.062 63.100 -0.089 0.000 0.808 100 P CB -0.026 31.541 31.700 -0.222 0.000 0.779 101 H N -1.386 117.621 119.070 -0.106 0.000 2.556 101 H HA 0.163 4.712 4.556 -0.012 0.000 0.268 101 H C 1.677 176.819 175.328 -0.310 0.000 0.996 101 H CA 0.422 56.304 56.048 -0.275 0.000 1.157 101 H CB 0.014 29.513 29.762 -0.439 0.000 1.355 101 H HN 0.048 nan 8.280 nan 0.000 0.597 102 R N 0.480 120.768 120.500 -0.353 0.000 2.293 102 R HA -0.072 4.262 4.340 -0.010 0.000 0.219 102 R C 0.274 176.116 176.300 -0.762 0.000 1.091 102 R CA 0.570 56.312 56.100 -0.597 0.000 1.004 102 R CB -0.234 29.553 30.300 -0.854 0.000 0.865 102 R HN 0.272 nan 8.270 nan 0.000 0.469 103 F N -1.982 117.915 119.950 -0.088 0.000 2.735 103 F HA 0.337 4.853 4.527 -0.018 0.000 0.308 103 F C 1.571 177.300 175.800 -0.117 0.000 1.112 103 F CA -0.518 57.427 58.000 -0.091 0.000 1.235 103 F CB 0.490 39.433 39.000 -0.095 0.000 1.027 103 F HN -0.133 nan 8.300 nan 0.000 0.528 104 G N -0.337 108.431 108.800 -0.053 0.000 3.434 104 G HA2 0.136 4.090 3.960 -0.010 0.000 0.258 104 G HA3 0.136 4.090 3.960 -0.010 0.000 0.258 104 G C 0.143 174.985 174.900 -0.096 0.000 1.128 104 G CA -0.217 44.814 45.100 -0.114 0.000 0.792 104 G HN 0.165 nan 8.290 nan 0.000 0.539 105 E N -0.055 120.123 120.200 -0.037 0.000 2.415 105 E HA 0.256 4.600 4.350 -0.010 0.000 0.262 105 E C 1.393 177.995 176.600 0.002 0.000 1.038 105 E CA 0.069 56.463 56.400 -0.010 0.000 0.921 105 E CB 0.652 30.357 29.700 0.008 0.000 0.950 105 E HN -0.031 nan 8.360 nan 0.000 0.438 106 T N 2.280 116.846 114.554 0.020 0.000 2.665 106 T HA -0.179 4.165 4.350 -0.010 0.000 0.268 106 T C 1.332 176.042 174.700 0.017 0.000 1.035 106 T CA 1.192 63.307 62.100 0.025 0.000 1.151 106 T CB -0.045 68.847 68.868 0.039 0.000 0.862 106 T HN 0.267 nan 8.240 nan 0.000 0.438 107 K N 1.200 121.611 120.400 0.019 0.000 2.442 107 K HA 0.121 4.435 4.320 -0.010 0.000 0.198 107 K C 1.284 177.894 176.600 0.017 0.000 1.042 107 K CA 0.091 56.388 56.287 0.016 0.000 0.958 107 K CB -0.728 31.783 32.500 0.018 0.000 0.766 107 K HN 0.446 nan 8.250 nan 0.000 0.474 108 G N 0.547 109.359 108.800 0.019 0.000 2.537 108 G HA2 0.132 4.086 3.960 -0.010 0.000 0.297 108 G HA3 0.132 4.086 3.960 -0.010 0.000 0.297 108 G C 0.183 175.091 174.900 0.014 0.000 1.310 108 G CA -0.479 44.638 45.100 0.027 0.000 1.027 108 G HN 0.102 nan 8.290 nan 0.000 0.505 109 N N -0.637 118.069 118.700 0.011 0.000 2.299 109 N HA 0.210 4.944 4.740 -0.010 0.000 0.246 109 N C -0.265 175.234 175.510 -0.019 0.000 1.254 109 N CA -0.147 52.899 53.050 -0.007 0.000 0.879 109 N CB 1.164 39.642 38.487 -0.014 0.000 1.214 109 N HN 0.236 nan 8.380 nan 0.000 0.510 110 S N -0.091 115.604 115.700 -0.009 0.000 2.704 110 S HA 0.752 5.217 4.470 -0.010 0.000 0.305 110 S C 0.075 174.659 174.600 -0.027 0.000 1.107 110 S CA -0.642 57.542 58.200 -0.026 0.000 0.993 110 S CB 2.201 65.393 63.200 -0.012 0.000 1.110 110 S HN 0.200 nan 8.310 nan 0.000 0.534 111 A N 2.420 125.214 122.820 -0.042 0.000 3.253 111 A HA 0.465 4.779 4.320 -0.010 0.000 0.290 111 A C -2.781 174.766 177.584 -0.062 0.000 0.950 111 A CA -1.336 50.679 52.037 -0.036 0.000 0.986 111 A CB -0.090 18.898 19.000 -0.020 0.000 1.104 111 A HN 0.472 nan 8.150 nan 0.000 0.481 112 P HA 0.174 nan 4.420 nan 0.000 0.271 112 P C -0.320 176.898 177.300 -0.137 0.000 1.216 112 P CA -0.085 62.899 63.100 -0.193 0.000 0.776 112 P CB 1.013 32.455 31.700 -0.431 0.000 0.881 113 L N 4.089 125.250 121.223 -0.103 0.000 2.416 113 L HA 0.165 4.499 4.340 -0.010 0.000 0.272 113 L C 0.896 177.824 176.870 0.098 0.000 1.161 113 L CA -0.224 54.610 54.840 -0.010 0.000 0.845 113 L CB -0.537 41.472 42.059 -0.083 0.000 1.119 113 L HN 0.315 nan 8.230 nan 0.000 0.464 114 I N 5.551 126.239 120.570 0.197 0.000 2.533 114 I HA 0.184 4.348 4.170 -0.010 0.000 0.284 114 I C 0.213 176.465 176.117 0.226 0.000 1.109 114 I CA 0.145 61.610 61.300 0.275 0.000 1.412 114 I CB 0.243 38.425 38.000 0.302 0.000 1.396 114 I HN 0.544 nan 8.210 nan 0.000 0.543 115 I N 4.527 125.222 120.570 0.207 0.000 3.279 115 I HA 0.726 4.890 4.170 -0.010 0.000 0.315 115 I C -0.714 175.465 176.117 0.103 0.000 1.225 115 I CA -0.784 60.586 61.300 0.116 0.000 0.947 115 I CB 2.141 40.152 38.000 0.018 0.000 1.293 115 I HN 0.443 nan 8.210 nan 0.000 0.468 116 R N 0.005 120.542 120.500 0.063 0.000 2.829 116 R HA 0.395 4.729 4.340 -0.010 0.000 0.267 116 R C -1.206 175.133 176.300 0.064 0.000 1.051 116 R CA -0.927 55.193 56.100 0.033 0.000 0.927 116 R CB 1.450 31.773 30.300 0.039 0.000 1.292 116 R HN 0.805 nan 8.270 nan 0.000 0.445 117 E N 0.219 120.464 120.200 0.075 0.000 2.228 117 E HA -0.155 4.189 4.350 -0.010 0.000 0.213 117 E C -2.476 174.268 176.600 0.239 0.000 1.282 117 E CA 0.525 57.052 56.400 0.212 0.000 0.707 117 E CB -1.232 28.625 29.700 0.262 0.000 1.150 117 E HN 0.245 nan 8.360 nan 0.000 0.362 118 P HA 0.281 nan 4.420 nan 0.000 0.274 118 P C -0.284 176.991 177.300 -0.041 0.000 1.231 118 P CA -0.116 63.038 63.100 0.089 0.000 0.790 118 P CB 0.503 32.334 31.700 0.218 0.000 0.951 119 F N -0.170 119.582 119.950 -0.331 0.000 2.715 119 F HA 0.750 5.273 4.527 -0.008 0.000 0.318 119 F C -1.436 174.102 175.800 -0.436 0.000 1.141 119 F CA -1.430 55.938 58.000 -1.052 0.000 0.950 119 F CB 0.948 39.515 39.000 -0.721 0.000 1.374 119 F HN 0.056 nan 8.300 nan 0.000 0.477 120 I N 1.513 121.894 120.570 -0.315 0.000 2.608 120 I HA 0.805 4.969 4.170 -0.010 0.000 0.295 120 I C -0.838 175.377 176.117 0.164 0.000 1.049 120 I CA -1.162 60.025 61.300 -0.189 0.000 1.063 120 I CB 2.071 39.598 38.000 -0.788 0.000 1.248 120 I HN 0.994 nan 8.210 nan 0.000 0.424 121 A N 4.265 127.309 122.820 0.374 0.000 2.486 121 A HA 0.818 5.132 4.320 -0.010 0.000 0.300 121 A C -1.395 176.560 177.584 0.619 0.000 1.048 121 A CA -0.433 51.949 52.037 0.575 0.000 0.696 121 A CB 1.522 20.983 19.000 0.769 0.000 1.278 121 A HN 0.750 nan 8.150 nan 0.000 0.405 122 c N 1.003 119.888 118.600 0.476 0.000 2.563 122 c HA 0.887 5.451 4.570 -0.010 0.000 0.314 122 c C 1.115 175.246 174.090 0.070 0.000 1.199 122 c CA -0.211 56.329 56.329 0.352 0.000 1.564 122 c CB 1.219 43.901 42.510 0.287 0.000 2.173 122 c HN 1.205 nan 8.230 nan 0.000 0.485 123 G N 1.671 110.377 108.800 -0.156 0.000 2.568 123 G HA2 0.516 4.470 3.960 -0.010 0.000 0.293 123 G HA3 0.516 4.470 3.960 -0.010 0.000 0.293 123 G C -1.813 172.933 174.900 -0.257 0.000 1.347 123 G CA -0.699 44.072 45.100 -0.548 0.000 1.039 123 G HN 0.436 nan 8.290 nan 0.000 0.523 124 P HA -0.108 nan 4.420 nan 0.000 0.216 124 P C 1.519 178.776 177.300 -0.072 0.000 1.150 124 P CA 2.082 65.112 63.100 -0.116 0.000 0.843 124 P CB 0.174 31.812 31.700 -0.103 0.000 0.787 125 K N -2.210 118.139 120.400 -0.085 0.000 2.367 125 K HA 0.203 4.517 4.320 -0.010 0.000 0.195 125 K C 0.589 177.203 176.600 0.023 0.000 1.060 125 K CA 0.128 56.403 56.287 -0.020 0.000 1.022 125 K CB 0.841 33.335 32.500 -0.010 0.000 0.894 125 K HN -0.037 nan 8.250 nan 0.000 0.540 126 E N 0.279 120.509 120.200 0.051 0.000 2.378 126 E HA 0.262 4.607 4.350 -0.010 0.000 0.283 126 E C -1.697 175.022 176.600 0.199 0.000 0.979 126 E CA -0.911 55.559 56.400 0.115 0.000 0.795 126 E CB 2.186 31.975 29.700 0.149 0.000 1.221 126 E HN 0.228 nan 8.360 nan 0.000 0.428 127 c N 2.781 121.480 118.600 0.165 0.000 2.376 127 c HA 0.556 5.120 4.570 -0.010 0.000 0.335 127 c C -0.285 173.847 174.090 0.069 0.000 1.229 127 c CA -0.687 55.757 56.329 0.193 0.000 1.867 127 c CB 0.631 43.234 42.510 0.155 0.000 2.319 127 c HN 0.514 nan 8.230 nan 0.000 0.515 128 K N 1.150 121.555 120.400 0.008 0.000 2.207 128 K HA 0.349 4.663 4.320 -0.010 0.000 0.255 128 K C -0.641 175.707 176.600 -0.420 0.000 0.941 128 K CA -0.366 55.697 56.287 -0.373 0.000 0.825 128 K CB 1.445 33.416 32.500 -0.881 0.000 1.119 128 K HN 0.831 nan 8.250 nan 0.000 0.430 129 H N 3.824 122.545 119.070 -0.582 0.000 2.641 129 H HA 0.233 4.783 4.556 -0.010 0.000 0.295 129 H C -1.041 173.900 175.328 -0.646 0.000 1.070 129 H CA -0.737 55.028 56.048 -0.471 0.000 1.257 129 H CB 0.271 29.865 29.762 -0.280 0.000 1.393 129 H HN 0.346 nan 8.280 nan 0.000 0.464 130 F N 3.017 122.646 119.950 -0.534 0.000 2.378 130 F HA 0.611 5.132 4.527 -0.009 0.000 0.325 130 F C 0.441 175.845 175.800 -0.660 0.000 1.097 130 F CA -0.038 57.513 58.000 -0.749 0.000 1.079 130 F CB 1.696 39.873 39.000 -1.372 0.000 1.240 130 F HN 0.622 nan 8.300 nan 0.000 0.519 131 A N 1.196 123.867 122.820 -0.249 0.000 2.586 131 A HA 0.718 5.032 4.320 -0.010 0.000 0.290 131 A C -2.010 175.544 177.584 -0.051 0.000 1.086 131 A CA -0.819 51.133 52.037 -0.141 0.000 0.665 131 A CB 1.060 19.939 19.000 -0.201 0.000 1.279 131 A HN 0.651 nan 8.150 nan 0.000 0.423 132 L N 1.712 122.941 121.223 0.009 0.000 2.277 132 L HA 0.446 4.780 4.340 -0.010 0.000 0.284 132 L C 0.575 177.429 176.870 -0.026 0.000 1.028 132 L CA -0.363 54.489 54.840 0.021 0.000 0.835 132 L CB 1.377 43.483 42.059 0.078 0.000 1.215 132 L HN 0.820 nan 8.230 nan 0.000 0.425 133 T N 0.512 115.039 114.554 -0.045 0.000 2.899 133 T HA 0.113 4.458 4.350 -0.010 0.000 0.295 133 T C 0.931 175.656 174.700 0.041 0.000 1.033 133 T CA -0.205 61.889 62.100 -0.011 0.000 1.084 133 T CB 0.477 69.285 68.868 -0.101 0.000 0.979 133 T HN 0.477 nan 8.240 nan 0.000 0.532 134 H N 3.234 122.423 119.070 0.199 0.000 2.555 134 H HA 0.063 4.612 4.556 -0.011 0.000 0.283 134 H C -0.160 175.368 175.328 0.334 0.000 1.037 134 H CA 0.069 56.270 56.048 0.255 0.000 1.169 134 H CB -0.378 29.523 29.762 0.231 0.000 1.375 134 H HN 0.812 nan 8.280 nan 0.000 0.582 135 Y N -0.100 120.354 120.300 0.256 0.000 3.168 135 Y HA -0.248 4.294 4.550 -0.013 0.000 0.207 135 Y C -0.152 175.857 175.900 0.182 0.000 1.280 135 Y CA 0.361 58.602 58.100 0.235 0.000 1.235 135 Y CB -1.379 37.178 38.460 0.161 0.000 1.370 135 Y HN 0.410 nan 8.280 nan 0.000 0.537 136 A N -0.215 122.818 122.820 0.354 0.000 2.587 136 A HA 1.005 5.319 4.320 -0.010 0.000 0.293 136 A C -0.971 176.777 177.584 0.273 0.000 1.087 136 A CA -0.240 52.003 52.037 0.344 0.000 0.692 136 A CB 1.209 20.450 19.000 0.402 0.000 1.291 136 A HN 1.209 nan 8.150 nan 0.000 0.407 137 A N 0.117 123.089 122.820 0.253 0.000 2.430 137 A HA 0.817 5.131 4.320 -0.010 0.000 0.300 137 A C -0.683 177.013 177.584 0.187 0.000 1.124 137 A CA -0.544 51.592 52.037 0.165 0.000 0.766 137 A CB 1.522 20.582 19.000 0.101 0.000 1.328 137 A HN 0.944 nan 8.150 nan 0.000 0.424 138 Q N 1.291 121.127 119.800 0.061 0.000 2.333 138 Q HA 0.504 4.839 4.340 -0.010 0.000 0.267 138 Q C -2.699 173.263 176.000 -0.063 0.000 1.012 138 Q CA -2.129 53.652 55.803 -0.036 0.000 0.824 138 Q CB 2.301 30.747 28.738 -0.487 0.000 1.290 138 Q HN 0.525 nan 8.270 nan 0.000 0.449 139 P HA 0.407 nan 4.420 nan 0.000 0.274 139 P C -0.522 176.816 177.300 0.062 0.000 1.237 139 P CA 0.113 63.254 63.100 0.068 0.000 0.793 139 P CB 1.225 32.944 31.700 0.033 0.000 0.977 140 G N -0.965 107.827 108.800 -0.014 0.000 2.451 140 G HA2 0.452 4.407 3.960 -0.010 0.000 0.292 140 G HA3 0.452 4.407 3.960 -0.010 0.000 0.292 140 G C -0.122 174.437 174.900 -0.569 0.000 1.427 140 G CA -0.149 44.849 45.100 -0.170 0.000 0.792 140 G HN 0.479 nan 8.290 nan 0.000 0.498 141 G N -1.479 106.969 108.800 -0.586 0.000 3.159 141 G HA2 0.352 4.306 3.960 -0.010 0.000 0.232 141 G HA3 0.352 4.306 3.960 -0.010 0.000 0.232 141 G C -0.101 174.328 174.900 -0.784 0.000 1.116 141 G CA 0.191 44.833 45.100 -0.764 0.000 0.767 141 G HN 0.357 nan 8.290 nan 0.000 0.547 142 Y N 0.332 120.513 120.300 -0.198 0.000 2.722 142 Y HA 0.361 4.906 4.550 -0.009 0.000 0.314 142 Y C 0.971 176.968 175.900 0.162 0.000 1.008 142 Y CA -1.677 56.421 58.100 -0.002 0.000 1.294 142 Y CB -0.010 38.489 38.460 0.066 0.000 1.231 142 Y HN 0.111 nan 8.280 nan 0.000 0.558 143 Y N -0.634 119.761 120.300 0.158 0.000 2.314 143 Y HA -0.129 4.412 4.550 -0.015 0.000 0.293 143 Y C 1.217 177.173 175.900 0.093 0.000 1.129 143 Y CA -0.078 58.115 58.100 0.156 0.000 1.201 143 Y CB -0.513 38.049 38.460 0.170 0.000 0.999 143 Y HN 0.229 nan 8.280 nan 0.000 0.541 144 N N 0.324 119.164 118.700 0.234 0.000 2.452 144 N HA 0.310 5.044 4.740 -0.010 0.000 0.266 144 N C 0.944 176.501 175.510 0.077 0.000 1.175 144 N CA 1.263 54.389 53.050 0.127 0.000 0.945 144 N CB 0.524 39.070 38.487 0.099 0.000 1.063 144 N HN 0.466 nan 8.380 nan 0.000 0.472 145 G N 1.812 110.614 108.800 0.003 0.000 2.218 145 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.216 145 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.216 145 G C 0.991 175.740 174.900 -0.253 0.000 0.994 145 G CA 0.317 45.382 45.100 -0.058 0.000 0.637 145 G HN 0.586 nan 8.290 nan 0.000 0.505 146 T N -0.279 114.110 114.554 -0.275 0.000 3.023 146 T HA 0.082 4.427 4.350 -0.010 0.000 0.266 146 T C 2.069 176.587 174.700 -0.304 0.000 1.093 146 T CA 1.506 63.274 62.100 -0.554 0.000 1.129 146 T CB -0.112 68.713 68.868 -0.071 0.000 0.899 146 T HN 0.386 nan 8.240 nan 0.000 0.491 147 R N 0.408 120.775 120.500 -0.221 0.000 2.323 147 R HA 0.135 4.470 4.340 -0.010 0.000 0.198 147 R C 1.072 177.285 176.300 -0.146 0.000 0.988 147 R CA 0.029 55.906 56.100 -0.371 0.000 1.041 147 R CB -0.111 29.898 30.300 -0.486 0.000 0.926 147 R HN 0.287 nan 8.270 nan 0.000 0.476 148 G N -0.968 107.799 108.800 -0.056 0.000 2.504 148 G HA2 0.018 3.972 3.960 -0.010 0.000 0.288 148 G HA3 0.018 3.972 3.960 -0.010 0.000 0.288 148 G C -0.368 174.656 174.900 0.207 0.000 1.182 148 G CA -0.594 44.540 45.100 0.056 0.000 0.894 148 G HN 0.077 nan 8.290 nan 0.000 0.521 149 D N -0.277 120.185 120.400 0.104 0.000 2.201 149 D HA 0.062 4.696 4.640 -0.010 0.000 0.209 149 D C 0.900 177.217 176.300 0.028 0.000 0.961 149 D CA 0.906 54.956 54.000 0.084 0.000 0.861 149 D CB 0.365 41.169 40.800 0.007 0.000 0.997 149 D HN 0.322 nan 8.370 nan 0.000 0.486 150 R N 0.374 120.817 120.500 -0.096 0.000 2.574 150 R HA 0.469 4.803 4.340 -0.010 0.000 0.288 150 R C -0.895 175.345 176.300 -0.100 0.000 1.004 150 R CA -0.708 55.209 56.100 -0.305 0.000 0.895 150 R CB 1.899 31.580 30.300 -1.032 0.000 1.191 150 R HN 0.068 nan 8.270 nan 0.000 0.444 151 N N -0.561 118.183 118.700 0.073 0.000 3.277 151 N HA 0.169 4.903 4.740 -0.010 0.000 0.278 151 N C -0.606 175.049 175.510 0.242 0.000 1.544 151 N CA -1.067 52.066 53.050 0.138 0.000 0.869 151 N CB 0.899 39.487 38.487 0.168 0.000 1.584 151 N HN 0.278 nan 8.380 nan 0.000 0.564 152 K N -0.374 120.135 120.400 0.182 0.000 2.487 152 K HA 0.296 4.610 4.320 -0.010 0.000 0.192 152 K C 0.628 177.329 176.600 0.169 0.000 1.027 152 K CA 0.464 56.852 56.287 0.168 0.000 1.054 152 K CB -0.183 32.379 32.500 0.103 0.000 0.824 152 K HN 0.404 nan 8.250 nan 0.000 0.510 153 L N -0.091 121.254 121.223 0.204 0.000 2.470 153 L HA 0.119 4.454 4.340 -0.010 0.000 0.219 153 L C 0.967 178.133 176.870 0.494 0.000 1.071 153 L CA -0.261 54.732 54.840 0.255 0.000 0.850 153 L CB 0.128 42.279 42.059 0.153 0.000 1.040 153 L HN 0.007 nan 8.230 nan 0.000 0.475 154 R N 0.372 121.087 120.500 0.358 0.000 2.504 154 R HA -0.012 4.322 4.340 -0.010 0.000 0.291 154 R C -1.007 175.484 176.300 0.319 0.000 0.974 154 R CA 0.587 56.855 56.100 0.281 0.000 1.077 154 R CB 0.048 30.452 30.300 0.173 0.000 0.926 154 R HN 0.086 nan 8.270 nan 0.000 0.407 155 H N 2.078 121.250 119.070 0.171 0.000 2.768 155 H HA 0.293 4.844 4.556 -0.008 0.000 0.371 155 H C -1.164 174.177 175.328 0.022 0.000 1.151 155 H CA -0.846 55.288 56.048 0.143 0.000 1.165 155 H CB 1.448 31.367 29.762 0.261 0.000 1.722 155 H HN 0.405 nan 8.280 nan 0.000 0.543 156 L N 3.844 125.143 121.223 0.128 0.000 2.361 156 L HA 0.358 4.692 4.340 -0.010 0.000 0.278 156 L C -0.787 176.110 176.870 0.045 0.000 1.113 156 L CA -0.042 54.857 54.840 0.100 0.000 0.849 156 L CB -0.588 41.552 42.059 0.135 0.000 1.155 156 L HN 0.590 nan 8.230 nan 0.000 0.452 157 I N 2.221 122.737 120.570 -0.089 0.000 2.892 157 I HA 0.938 5.102 4.170 -0.010 0.000 0.306 157 I C -0.334 175.666 176.117 -0.196 0.000 1.078 157 I CA -0.376 60.745 61.300 -0.299 0.000 1.032 157 I CB 2.214 39.776 38.000 -0.730 0.000 1.229 157 I HN 0.616 nan 8.210 nan 0.000 0.435 158 S N 2.360 117.865 115.700 -0.326 0.000 2.618 158 S HA 0.949 5.413 4.470 -0.010 0.000 0.277 158 S C -0.622 173.708 174.600 -0.449 0.000 1.138 158 S CA -0.356 57.523 58.200 -0.536 0.000 0.844 158 S CB 1.637 64.274 63.200 -0.938 0.000 1.127 158 S HN 1.544 nan 8.310 nan 0.000 0.474 159 V N -1.458 118.193 119.914 -0.439 0.000 3.040 159 V HA 0.694 4.808 4.120 -0.010 0.000 0.312 159 V C -0.279 175.648 176.094 -0.278 0.000 1.115 159 V CA -1.330 60.792 62.300 -0.297 0.000 0.998 159 V CB 1.407 33.101 31.823 -0.216 0.000 1.042 159 V HN 1.236 nan 8.190 nan 0.000 0.433 160 K N 1.664 121.951 120.400 -0.190 0.000 2.489 160 K HA 0.231 4.545 4.320 -0.010 0.000 0.278 160 K C -0.300 176.246 176.600 -0.090 0.000 1.000 160 K CA -0.450 55.758 56.287 -0.132 0.000 1.012 160 K CB 0.714 33.168 32.500 -0.077 0.000 0.903 160 K HN 0.779 nan 8.250 nan 0.000 0.485 161 L N 4.631 125.815 121.223 -0.066 0.000 2.499 161 L HA 0.138 4.473 4.340 -0.010 0.000 0.273 161 L C 1.050 177.909 176.870 -0.019 0.000 1.195 161 L CA 2.159 56.975 54.840 -0.040 0.000 0.882 161 L CB 0.418 42.450 42.059 -0.044 0.000 1.133 161 L HN 1.007 nan 8.230 nan 0.000 0.483 162 G N 2.574 111.369 108.800 -0.009 0.000 2.238 162 G HA2 -0.188 3.766 3.960 -0.010 0.000 0.217 162 G HA3 -0.188 3.766 3.960 -0.010 0.000 0.217 162 G C 0.242 175.143 174.900 0.001 0.000 0.996 162 G CA -0.120 44.980 45.100 0.001 0.000 0.632 162 G HN 0.551 nan 8.290 nan 0.000 0.503 163 K N 1.001 121.395 120.400 -0.010 0.000 2.118 163 K HA 0.543 4.857 4.320 -0.010 0.000 0.267 163 K C 0.586 177.179 176.600 -0.011 0.000 0.991 163 K CA -0.776 55.493 56.287 -0.029 0.000 0.916 163 K CB 1.316 33.778 32.500 -0.063 0.000 1.041 163 K HN 0.174 nan 8.250 nan 0.000 0.455 164 I N 4.306 124.858 120.570 -0.029 0.000 2.452 164 I HA 0.080 4.245 4.170 -0.010 0.000 0.287 164 I C -2.013 174.059 176.117 -0.075 0.000 1.079 164 I CA -2.505 58.785 61.300 -0.016 0.000 1.387 164 I CB 0.196 38.187 38.000 -0.016 0.000 1.404 164 I HN 0.097 nan 8.210 nan 0.000 0.522 165 P HA 0.122 nan 4.420 nan 0.000 0.268 165 P C -0.077 177.129 177.300 -0.158 0.000 1.485 165 P CA -0.018 62.977 63.100 -0.176 0.000 1.102 165 P CB -0.086 31.453 31.700 -0.269 0.000 1.501 166 T N -1.648 112.826 114.554 -0.133 0.000 2.938 166 T HA 0.269 4.613 4.350 -0.010 0.000 0.285 166 T C 1.343 175.997 174.700 -0.077 0.000 1.028 166 T CA -0.765 61.273 62.100 -0.104 0.000 1.005 166 T CB 0.412 69.224 68.868 -0.094 0.000 1.157 166 T HN -0.083 nan 8.240 nan 0.000 0.550 167 V N 0.999 120.894 119.914 -0.032 0.000 2.317 167 V HA -0.189 3.925 4.120 -0.010 0.000 0.251 167 V C 2.611 178.716 176.094 0.019 0.000 1.065 167 V CA 2.194 64.508 62.300 0.023 0.000 1.049 167 V CB -0.883 30.952 31.823 0.020 0.000 0.651 167 V HN 0.906 nan 8.190 nan 0.000 0.450 168 E N -0.872 119.313 120.200 -0.026 0.000 2.166 168 E HA -0.051 4.293 4.350 -0.010 0.000 0.192 168 E C 1.958 178.526 176.600 -0.054 0.000 0.967 168 E CA 0.385 56.763 56.400 -0.036 0.000 0.840 168 E CB -0.129 29.544 29.700 -0.046 0.000 0.795 168 E HN 0.513 nan 8.360 nan 0.000 0.470 169 N N 0.871 119.524 118.700 -0.077 0.000 2.309 169 N HA -0.029 4.705 4.740 -0.010 0.000 0.182 169 N C 0.373 175.806 175.510 -0.128 0.000 1.018 169 N CA 0.443 53.432 53.050 -0.100 0.000 0.876 169 N CB 0.079 38.499 38.487 -0.111 0.000 0.972 169 N HN -0.100 nan 8.380 nan 0.000 0.434 170 S N 0.367 115.984 115.700 -0.139 0.000 2.592 170 S HA 0.284 4.748 4.470 -0.010 0.000 0.271 170 S C 0.251 174.743 174.600 -0.180 0.000 1.326 170 S CA -0.482 57.581 58.200 -0.228 0.000 1.024 170 S CB 1.370 64.365 63.200 -0.342 0.000 0.921 170 S HN 0.172 nan 8.310 nan 0.000 0.527 171 I N 1.579 121.965 120.570 -0.308 0.000 2.493 171 I HA 0.492 4.656 4.170 -0.010 0.000 0.298 171 I C -1.492 174.353 176.117 -0.454 0.000 0.998 171 I CA -0.956 60.166 61.300 -0.297 0.000 1.137 171 I CB 0.853 38.610 38.000 -0.405 0.000 1.310 171 I HN 0.493 nan 8.210 nan 0.000 0.445 172 F N 6.565 126.269 119.950 -0.410 0.000 2.361 172 F HA 0.341 4.860 4.527 -0.014 0.000 0.364 172 F C 1.270 176.907 175.800 -0.272 0.000 1.120 172 F CA -0.365 57.462 58.000 -0.288 0.000 1.102 172 F CB 0.634 39.494 39.000 -0.234 0.000 1.183 172 F HN 0.546 nan 8.300 nan 0.000 0.476 173 H N 3.763 122.836 119.070 0.007 0.000 2.372 173 H HA 0.143 4.694 4.556 -0.009 0.000 0.301 173 H C 0.493 175.877 175.328 0.092 0.000 1.065 173 H CA 1.336 57.320 56.048 -0.106 0.000 1.364 173 H CB 0.433 29.977 29.762 -0.364 0.000 1.406 173 H HN 0.587 nan 8.280 nan 0.000 0.521 174 M N -1.994 117.793 119.600 0.310 0.000 2.822 174 M HA 0.512 4.986 4.480 -0.010 0.000 0.275 174 M C -1.700 174.585 176.300 -0.026 0.000 1.084 174 M CA -0.854 54.607 55.300 0.268 0.000 0.814 174 M CB 1.846 34.619 32.600 0.288 0.000 1.693 174 M HN -0.107 nan 8.290 nan 0.000 0.531 175 A N 1.825 124.433 122.820 -0.353 0.000 2.524 175 A HA 0.691 5.005 4.320 -0.010 0.000 0.250 175 A C 0.088 177.466 177.584 -0.343 0.000 1.078 175 A CA 0.564 52.156 52.037 -0.743 0.000 0.761 175 A CB -0.744 18.003 19.000 -0.422 0.000 1.012 175 A HN 1.869 nan 8.150 nan 0.000 0.500 176 A N 3.089 125.745 122.820 -0.274 0.000 2.555 176 A HA 0.589 4.903 4.320 -0.010 0.000 0.297 176 A C -0.113 177.442 177.584 -0.047 0.000 1.060 176 A CA -0.308 51.596 52.037 -0.221 0.000 0.710 176 A CB 0.546 19.478 19.000 -0.113 0.000 1.282 176 A HN 1.495 nan 8.150 nan 0.000 0.399 177 W N 1.205 122.511 121.300 0.010 0.000 2.870 177 W HA 0.535 5.189 4.660 -0.011 0.000 0.358 177 W C -0.024 176.520 176.519 0.042 0.000 1.043 177 W CA 0.278 57.635 57.345 0.019 0.000 1.692 177 W CB 0.244 29.719 29.460 0.025 0.000 1.100 177 W HN 0.764 nan 8.180 nan 0.000 0.557 178 S N 0.559 116.361 115.700 0.171 0.000 2.572 178 S HA 0.701 5.165 4.470 -0.010 0.000 0.274 178 S C -0.525 174.094 174.600 0.032 0.000 1.150 178 S CA -0.118 58.186 58.200 0.173 0.000 0.944 178 S CB 1.413 64.756 63.200 0.238 0.000 1.071 178 S HN 0.269 nan 8.310 nan 0.000 0.479 179 G N 1.189 110.033 108.800 0.072 0.000 2.658 179 G HA2 0.796 4.751 3.960 -0.010 0.000 0.292 179 G HA3 0.796 4.751 3.960 -0.010 0.000 0.292 179 G C -1.240 173.596 174.900 -0.105 0.000 1.320 179 G CA -0.591 44.538 45.100 0.047 0.000 0.933 179 G HN 0.900 nan 8.290 nan 0.000 0.476 180 S N -1.842 113.779 115.700 -0.131 0.000 2.552 180 S HA 0.829 5.293 4.470 -0.010 0.000 0.272 180 S C -0.893 173.616 174.600 -0.151 0.000 1.150 180 S CA 0.333 58.308 58.200 -0.375 0.000 0.849 180 S CB 1.417 64.437 63.200 -0.300 0.000 1.113 180 S HN 2.097 nan 8.310 nan 0.000 0.458 181 A N 0.956 123.679 122.820 -0.162 0.000 2.602 181 A HA 0.957 5.271 4.320 -0.010 0.000 0.290 181 A C -0.907 176.730 177.584 0.087 0.000 1.114 181 A CA -0.224 51.744 52.037 -0.115 0.000 0.683 181 A CB 0.768 19.439 19.000 -0.548 0.000 1.281 181 A HN 2.237 nan 8.150 nan 0.000 0.416 182 c N -0.690 118.022 118.600 0.187 0.000 3.249 182 c HA 0.721 5.285 4.570 -0.010 0.000 0.358 182 c C -1.037 173.050 174.090 -0.005 0.000 1.187 182 c CA -0.757 55.677 56.329 0.175 0.000 1.170 182 c CB 0.552 43.113 42.510 0.084 0.000 1.478 182 c HN 1.179 nan 8.230 nan 0.000 0.508 183 H N 1.445 120.292 119.070 -0.372 0.000 2.472 183 H HA 0.443 4.993 4.556 -0.010 0.000 0.338 183 H C -0.266 174.908 175.328 -0.257 0.000 1.133 183 H CA 0.476 56.130 56.048 -0.657 0.000 1.216 183 H CB 2.146 31.179 29.762 -1.215 0.000 1.497 183 H HN 0.947 nan 8.280 nan 0.000 0.500 184 D N 1.891 122.116 120.400 -0.291 0.000 2.363 184 D HA 0.149 4.783 4.640 -0.010 0.000 0.214 184 D C 1.412 177.831 176.300 0.199 0.000 1.093 184 D CA 0.472 54.483 54.000 0.018 0.000 0.837 184 D CB 0.518 41.375 40.800 0.095 0.000 0.948 184 D HN 0.875 nan 8.370 nan 0.000 0.507 185 G N 0.559 109.489 108.800 0.216 0.000 2.279 185 G HA2 -0.310 3.644 3.960 -0.010 0.000 0.223 185 G HA3 -0.310 3.644 3.960 -0.010 0.000 0.223 185 G C 1.162 176.156 174.900 0.157 0.000 1.015 185 G CA 0.285 45.525 45.100 0.234 0.000 0.621 185 G HN 0.400 nan 8.290 nan 0.000 0.506 186 K N -0.308 120.060 120.400 -0.054 0.000 2.403 186 K HA 0.415 4.730 4.320 -0.010 0.000 0.199 186 K C 0.557 177.002 176.600 -0.258 0.000 1.199 186 K CA 0.829 57.039 56.287 -0.129 0.000 0.924 186 K CB 1.044 33.424 32.500 -0.199 0.000 1.137 186 K HN 0.317 nan 8.250 nan 0.000 0.510 187 E N -0.653 119.168 120.200 -0.631 0.000 2.423 187 E HA 0.205 4.549 4.350 -0.010 0.000 0.280 187 E C -1.987 174.013 176.600 -1.000 0.000 1.030 187 E CA -0.701 55.256 56.400 -0.738 0.000 0.812 187 E CB 0.647 29.880 29.700 -0.778 0.000 1.313 187 E HN 0.001 nan 8.360 nan 0.000 0.456 188 W N 1.368 122.290 121.300 -0.630 0.000 2.322 188 W HA 0.457 5.113 4.660 -0.007 0.000 0.307 188 W C -0.139 175.948 176.519 -0.720 0.000 1.220 188 W CA -0.250 56.740 57.345 -0.592 0.000 1.210 188 W CB 1.769 30.891 29.460 -0.564 0.000 1.223 188 W HN 0.183 nan 8.180 nan 0.000 0.511 189 T N 3.969 118.373 114.554 -0.250 0.000 2.767 189 T HA 0.338 4.682 4.350 -0.010 0.000 0.284 189 T C -1.091 173.415 174.700 -0.322 0.000 0.973 189 T CA -0.357 61.661 62.100 -0.137 0.000 0.996 189 T CB 0.281 69.175 68.868 0.044 0.000 0.927 189 T HN 0.046 nan 8.240 nan 0.000 0.456 190 Y N 2.161 122.488 120.300 0.045 0.000 2.377 190 Y HA 0.654 5.199 4.550 -0.008 0.000 0.339 190 Y C -0.131 175.748 175.900 -0.035 0.000 1.011 190 Y CA -1.402 56.665 58.100 -0.055 0.000 1.093 190 Y CB 0.954 39.339 38.460 -0.125 0.000 1.201 190 Y HN 0.439 nan 8.280 nan 0.000 0.455 191 I N 2.290 122.907 120.570 0.080 0.000 2.436 191 I HA 0.720 4.884 4.170 -0.010 0.000 0.289 191 I C 0.086 176.206 176.117 0.006 0.000 1.010 191 I CA -0.293 61.019 61.300 0.020 0.000 1.098 191 I CB 2.110 40.083 38.000 -0.044 0.000 1.266 191 I HN 0.752 nan 8.210 nan 0.000 0.434 192 G N 5.169 113.959 108.800 -0.017 0.000 2.732 192 G HA2 0.616 4.570 3.960 -0.010 0.000 0.295 192 G HA3 0.616 4.570 3.960 -0.010 0.000 0.295 192 G C -1.499 173.284 174.900 -0.196 0.000 1.456 192 G CA -0.502 44.550 45.100 -0.080 0.000 1.050 192 G HN 0.304 nan 8.290 nan 0.000 0.525 193 V N 3.272 122.980 119.914 -0.343 0.000 2.407 193 V HA 0.598 4.712 4.120 -0.010 0.000 0.278 193 V C -0.368 175.046 176.094 -1.134 0.000 1.037 193 V CA -0.533 61.403 62.300 -0.605 0.000 0.900 193 V CB 1.164 32.614 31.823 -0.620 0.000 0.983 193 V HN 0.955 nan 8.190 nan 0.000 0.459 194 D N 2.699 122.552 120.400 -0.912 0.000 2.781 194 D HA 0.834 5.468 4.640 -0.010 0.000 0.295 194 D C -0.018 176.110 176.300 -0.287 0.000 1.143 194 D CA -0.046 53.367 54.000 -0.978 0.000 1.076 194 D CB 1.836 42.337 40.800 -0.498 0.000 1.444 194 D HN 1.090 nan 8.370 nan 0.000 0.567 195 G N -0.935 107.953 108.800 0.146 0.000 2.371 195 G HA2 0.203 4.158 3.960 -0.010 0.000 0.663 195 G HA3 0.203 4.158 3.960 -0.010 0.000 0.663 195 G C -3.012 172.112 174.900 0.373 0.000 1.311 195 G CA -0.523 44.711 45.100 0.224 0.000 0.985 195 G HN 0.663 nan 8.290 nan 0.000 0.566 196 P HA 0.322 nan 4.420 nan 0.000 0.274 196 P C 0.031 177.432 177.300 0.168 0.000 1.231 196 P CA -0.112 63.085 63.100 0.161 0.000 0.790 196 P CB 0.842 32.600 31.700 0.096 0.000 0.951 197 D N 1.051 121.491 120.400 0.067 0.000 2.158 197 D HA -0.193 4.441 4.640 -0.010 0.000 0.197 197 D C 1.421 177.751 176.300 0.050 0.000 0.995 197 D CA 1.853 55.863 54.000 0.017 0.000 0.846 197 D CB -0.735 40.027 40.800 -0.064 0.000 0.941 197 D HN 0.625 nan 8.370 nan 0.000 0.456 198 N N -0.823 117.903 118.700 0.043 0.000 2.467 198 N HA -0.086 4.648 4.740 -0.010 0.000 0.184 198 N C 0.185 175.724 175.510 0.048 0.000 1.106 198 N CA 0.344 53.413 53.050 0.033 0.000 0.892 198 N CB 0.227 38.727 38.487 0.022 0.000 0.969 198 N HN -0.120 nan 8.380 nan 0.000 0.454 199 N N -0.259 118.489 118.700 0.080 0.000 2.725 199 N HA 0.280 5.015 4.740 -0.010 0.000 0.225 199 N C -1.485 174.098 175.510 0.122 0.000 1.465 199 N CA -0.237 52.865 53.050 0.086 0.000 0.830 199 N CB 0.542 39.069 38.487 0.067 0.000 1.460 199 N HN 0.365 nan 8.380 nan 0.000 0.538 200 A N 0.380 123.290 122.820 0.150 0.000 2.259 200 A HA 0.750 5.065 4.320 -0.010 0.000 0.278 200 A C -0.614 177.007 177.584 0.061 0.000 1.107 200 A CA -0.297 51.844 52.037 0.173 0.000 0.828 200 A CB 0.584 19.803 19.000 0.364 0.000 1.111 200 A HN 0.424 nan 8.150 nan 0.000 0.498 201 L N 0.052 121.247 121.223 -0.046 0.000 2.476 201 L HA 0.546 4.880 4.340 -0.010 0.000 0.269 201 L C -1.074 175.705 176.870 -0.151 0.000 0.965 201 L CA -0.260 54.524 54.840 -0.094 0.000 0.845 201 L CB 1.737 43.744 42.059 -0.086 0.000 1.259 201 L HN 0.720 nan 8.230 nan 0.000 0.403 202 L N 5.172 126.340 121.223 -0.092 0.000 2.290 202 L HA 0.510 4.845 4.340 -0.010 0.000 0.284 202 L C -0.769 176.068 176.870 -0.055 0.000 1.078 202 L CA -0.109 54.686 54.840 -0.075 0.000 0.815 202 L CB 0.372 42.433 42.059 0.003 0.000 1.162 202 L HN 0.634 nan 8.230 nan 0.000 0.435 203 K N 6.374 126.746 120.400 -0.046 0.000 2.259 203 K HA 0.634 4.948 4.320 -0.010 0.000 0.249 203 K C -1.273 175.362 176.600 0.058 0.000 0.942 203 K CA -0.668 55.629 56.287 0.016 0.000 0.816 203 K CB 2.501 35.023 32.500 0.038 0.000 1.155 203 K HN 0.506 nan 8.250 nan 0.000 0.428 204 I N 1.742 122.370 120.570 0.097 0.000 2.498 204 I HA 0.346 4.510 4.170 -0.010 0.000 0.290 204 I C -0.732 175.471 176.117 0.143 0.000 1.032 204 I CA -0.832 60.526 61.300 0.097 0.000 1.073 204 I CB 2.064 40.092 38.000 0.047 0.000 1.251 204 I HN 0.418 nan 8.210 nan 0.000 0.426 205 K N 5.021 125.508 120.400 0.145 0.000 2.376 205 K HA 0.401 4.715 4.320 -0.010 0.000 0.257 205 K C -1.839 174.887 176.600 0.211 0.000 0.939 205 K CA -0.651 55.699 56.287 0.105 0.000 0.809 205 K CB 1.706 34.223 32.500 0.029 0.000 1.121 205 K HN 0.489 nan 8.250 nan 0.000 0.425 206 Y N 4.447 124.764 120.300 0.028 0.000 2.478 206 Y HA 0.327 4.872 4.550 -0.009 0.000 0.329 206 Y C 0.595 176.541 175.900 0.076 0.000 0.967 206 Y CA 0.719 58.832 58.100 0.022 0.000 1.255 206 Y CB 0.835 39.298 38.460 0.005 0.000 1.103 206 Y HN 0.998 nan 8.280 nan 0.000 0.497 207 G N 4.598 113.365 108.800 -0.055 0.000 2.596 207 G HA2 -0.350 3.604 3.960 -0.010 0.000 0.304 207 G HA3 -0.350 3.604 3.960 -0.010 0.000 0.304 207 G C 0.992 175.988 174.900 0.160 0.000 1.189 207 G CA 0.686 45.842 45.100 0.093 0.000 0.986 207 G HN 0.491 nan 8.290 nan 0.000 0.548 208 E N 1.368 121.608 120.200 0.067 0.000 2.230 208 E HA 0.335 4.680 4.350 -0.010 0.000 0.192 208 E C 1.670 178.226 176.600 -0.074 0.000 0.987 208 E CA 0.911 57.317 56.400 0.010 0.000 0.841 208 E CB -0.225 29.497 29.700 0.038 0.000 0.783 208 E HN 0.961 nan 8.360 nan 0.000 0.481 209 A N 1.234 124.050 122.820 -0.006 0.000 2.362 209 A HA 0.303 4.617 4.320 -0.010 0.000 0.276 209 A C -0.828 176.731 177.584 -0.041 0.000 1.153 209 A CA -0.336 51.718 52.037 0.028 0.000 0.813 209 A CB -0.260 18.807 19.000 0.112 0.000 1.081 209 A HN -0.021 nan 8.150 nan 0.000 0.507 210 Y N 1.716 122.088 120.300 0.120 0.000 2.442 210 Y HA 0.288 4.832 4.550 -0.011 0.000 0.330 210 Y C 1.587 177.538 175.900 0.085 0.000 1.129 210 Y CA 0.862 59.023 58.100 0.101 0.000 1.365 210 Y CB 1.166 39.669 38.460 0.073 0.000 1.233 210 Y HN 0.735 nan 8.280 nan 0.000 0.529 211 T N -0.041 114.636 114.554 0.206 0.000 3.168 211 T HA 0.099 4.444 4.350 -0.010 0.000 0.261 211 T C -0.684 174.065 174.700 0.082 0.000 0.931 211 T CA 0.315 62.489 62.100 0.123 0.000 0.949 211 T CB 0.310 69.245 68.868 0.111 0.000 1.229 211 T HN 0.618 nan 8.240 nan 0.000 0.504 212 D N 0.133 120.582 120.400 0.081 0.000 2.639 212 D HA 0.487 5.122 4.640 -0.010 0.000 0.271 212 D C -1.111 175.214 176.300 0.041 0.000 1.254 212 D CA -0.073 53.956 54.000 0.049 0.000 0.810 212 D CB 2.291 43.105 40.800 0.024 0.000 1.351 212 D HN 0.310 nan 8.370 nan 0.000 0.427 213 T N -1.882 112.679 114.554 0.011 0.000 2.901 213 T HA 0.708 5.052 4.350 -0.010 0.000 0.293 213 T C -1.501 173.190 174.700 -0.015 0.000 1.084 213 T CA -0.613 61.462 62.100 -0.042 0.000 1.008 213 T CB 1.647 70.426 68.868 -0.148 0.000 1.170 213 T HN 0.315 nan 8.240 nan 0.000 0.509 214 Y N 0.658 120.828 120.300 -0.216 0.000 2.457 214 Y HA 0.500 5.044 4.550 -0.010 0.000 0.343 214 Y C -0.398 175.370 175.900 -0.219 0.000 0.994 214 Y CA -0.867 57.134 58.100 -0.165 0.000 1.031 214 Y CB 1.643 40.068 38.460 -0.058 0.000 1.246 214 Y HN 0.822 nan 8.280 nan 0.000 0.449 215 H N 2.067 120.928 119.070 -0.348 0.000 2.482 215 H HA 0.213 4.763 4.556 -0.009 0.000 0.344 215 H C -0.282 175.005 175.328 -0.069 0.000 1.151 215 H CA -0.380 55.564 56.048 -0.172 0.000 1.300 215 H CB 2.057 31.710 29.762 -0.182 0.000 1.494 215 H HN 0.569 nan 8.280 nan 0.000 0.542 216 S N 1.720 117.500 115.700 0.134 0.000 2.525 216 S HA -0.042 4.422 4.470 -0.010 0.000 0.285 216 S C 0.742 175.395 174.600 0.088 0.000 1.283 216 S CA -0.209 58.029 58.200 0.063 0.000 1.072 216 S CB -0.289 62.936 63.200 0.041 0.000 0.867 216 S HN 0.612 nan 8.310 nan 0.000 0.492 217 Y N 2.928 123.276 120.300 0.079 0.000 2.442 217 Y HA 0.648 5.192 4.550 -0.010 0.000 0.250 217 Y C 1.198 177.138 175.900 0.067 0.000 1.113 217 Y CA 0.089 58.233 58.100 0.073 0.000 1.273 217 Y CB -0.121 38.415 38.460 0.127 0.000 1.138 217 Y HN 0.603 nan 8.280 nan 0.000 0.522 218 A N 0.214 122.919 122.820 -0.192 0.000 2.585 218 A HA 0.261 4.575 4.320 -0.010 0.000 0.266 218 A C 0.357 177.898 177.584 -0.072 0.000 1.178 218 A CA -0.131 51.852 52.037 -0.091 0.000 0.966 218 A CB -0.668 18.251 19.000 -0.135 0.000 1.170 218 A HN 0.445 nan 8.150 nan 0.000 0.558 219 N N 0.370 119.030 118.700 -0.066 0.000 2.721 219 N HA -0.181 4.553 4.740 -0.010 0.000 0.249 219 N C -0.532 174.966 175.510 -0.020 0.000 1.072 219 N CA 1.070 54.108 53.050 -0.021 0.000 0.710 219 N CB -0.942 37.545 38.487 0.001 0.000 0.993 219 N HN 0.442 nan 8.380 nan 0.000 0.547 220 N N 0.708 119.382 118.700 -0.042 0.000 2.751 220 N HA 0.264 4.998 4.740 -0.010 0.000 0.238 220 N C -0.780 174.716 175.510 -0.025 0.000 1.351 220 N CA -0.446 52.585 53.050 -0.030 0.000 0.751 220 N CB 0.139 38.605 38.487 -0.035 0.000 1.342 220 N HN 0.275 nan 8.380 nan 0.000 0.540 221 I N 0.802 121.384 120.570 0.020 0.000 7.154 221 I HA -0.335 3.830 4.170 -0.010 0.000 0.126 221 I C 0.143 176.343 176.117 0.138 0.000 1.808 221 I CA 0.042 61.387 61.300 0.076 0.000 2.123 221 I CB -0.909 37.073 38.000 -0.030 0.000 3.552 221 I HN 0.387 nan 8.210 nan 0.000 0.195 222 L N 3.769 125.075 121.223 0.140 0.000 2.593 222 L HA 0.260 4.594 4.340 -0.010 0.000 0.287 222 L C 0.635 177.622 176.870 0.195 0.000 1.243 222 L CA 1.261 56.152 54.840 0.084 0.000 0.890 222 L CB 0.273 42.366 42.059 0.057 0.000 1.134 222 L HN 0.411 nan 8.230 nan 0.000 0.502 223 R N 2.123 122.689 120.500 0.110 0.000 2.680 223 R HA 0.594 4.928 4.340 -0.010 0.000 0.269 223 R C -0.939 175.386 176.300 0.041 0.000 1.026 223 R CA -0.352 55.830 56.100 0.136 0.000 0.889 223 R CB 2.024 32.397 30.300 0.121 0.000 1.241 223 R HN 0.802 nan 8.270 nan 0.000 0.463 224 T N -0.936 113.634 114.554 0.027 0.000 2.604 224 T HA 0.190 4.534 4.350 -0.010 0.000 0.267 224 T C 0.349 175.020 174.700 -0.049 0.000 0.923 224 T CA -0.366 61.706 62.100 -0.045 0.000 1.077 224 T CB 1.498 70.314 68.868 -0.086 0.000 1.392 224 T HN 0.576 nan 8.240 nan 0.000 0.531 225 Q N 0.146 119.879 119.800 -0.112 0.000 2.167 225 Q HA -0.026 4.308 4.340 -0.010 0.000 0.202 225 Q C -0.115 175.820 176.000 -0.108 0.000 0.970 225 Q CA 1.114 56.845 55.803 -0.119 0.000 0.855 225 Q CB 0.049 28.691 28.738 -0.159 0.000 0.911 225 Q HN 0.601 nan 8.270 nan 0.000 0.438 226 E N -0.038 120.072 120.200 -0.150 0.000 2.586 226 E HA -0.183 4.162 4.350 -0.010 0.000 0.259 226 E C -0.472 175.904 176.600 -0.373 0.000 1.107 226 E CA 1.235 57.568 56.400 -0.112 0.000 0.754 226 E CB -2.276 27.546 29.700 0.203 0.000 1.335 226 E HN 0.477 nan 8.360 nan 0.000 0.411 227 S N -2.716 112.506 115.700 -0.795 0.000 2.661 227 S HA 0.752 5.216 4.470 -0.010 0.000 0.268 227 S C -0.425 173.721 174.600 -0.756 0.000 1.162 227 S CA -0.625 57.103 58.200 -0.787 0.000 0.817 227 S CB 1.744 64.897 63.200 -0.078 0.000 1.141 227 S HN 0.688 nan 8.310 nan 0.000 0.477 228 A N 0.675 123.345 122.820 -0.250 0.000 2.477 228 A HA 0.528 4.842 4.320 -0.010 0.000 0.246 228 A C 0.984 178.543 177.584 -0.041 0.000 1.078 228 A CA -0.148 51.859 52.037 -0.051 0.000 0.770 228 A CB -1.315 17.825 19.000 0.234 0.000 1.011 228 A HN 1.680 nan 8.150 nan 0.000 0.494 229 c N 1.798 120.374 118.600 -0.041 0.000 2.633 229 c HA 0.526 5.091 4.570 -0.010 0.000 0.345 229 c C 0.217 174.335 174.090 0.047 0.000 1.384 229 c CA -1.287 55.038 56.329 -0.007 0.000 2.418 229 c CB -0.171 42.325 42.510 -0.024 0.000 2.425 229 c HN 0.783 nan 8.230 nan 0.000 0.705 230 N N -0.197 118.532 118.700 0.048 0.000 2.410 230 N HA 0.429 5.163 4.740 -0.010 0.000 0.287 230 N C -1.487 174.163 175.510 0.233 0.000 1.044 230 N CA -0.169 52.930 53.050 0.083 0.000 0.881 230 N CB 1.779 40.103 38.487 -0.271 0.000 1.405 230 N HN 0.748 nan 8.380 nan 0.000 0.490 231 c N 2.316 121.094 118.600 0.297 0.000 2.411 231 c HA 0.691 5.255 4.570 -0.010 0.000 0.330 231 c C 0.465 174.644 174.090 0.148 0.000 1.224 231 c CA -0.815 55.624 56.329 0.183 0.000 1.770 231 c CB 0.241 42.762 42.510 0.018 0.000 2.297 231 c HN 0.709 nan 8.230 nan 0.000 0.507 232 I N 1.497 122.057 120.570 -0.017 0.000 2.571 232 I HA 0.572 4.736 4.170 -0.010 0.000 0.289 232 I C 0.748 176.537 176.117 -0.548 0.000 1.115 232 I CA 0.506 61.583 61.300 -0.372 0.000 1.045 232 I CB 1.460 39.299 38.000 -0.269 0.000 1.238 232 I HN 0.960 nan 8.210 nan 0.000 0.424 233 G N 4.511 112.670 108.800 -1.069 0.000 2.233 233 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.270 233 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.270 233 G C 1.080 175.317 174.900 -1.105 0.000 1.011 233 G CA 0.643 45.260 45.100 -0.805 0.000 0.762 233 G HN 2.094 nan 8.290 nan 0.000 0.511 234 G N -1.590 106.498 108.800 -1.187 0.000 2.195 234 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.246 234 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.246 234 G C 0.099 174.491 174.900 -0.846 0.000 0.984 234 G CA 0.413 44.501 45.100 -1.687 0.000 0.633 234 G HN 1.045 nan 8.290 nan 0.000 0.525 235 N N 0.656 119.027 118.700 -0.548 0.000 2.426 235 N HA 0.502 5.236 4.740 -0.010 0.000 0.257 235 N C -0.329 175.013 175.510 -0.279 0.000 1.002 235 N CA 0.092 52.903 53.050 -0.398 0.000 0.942 235 N CB 1.111 39.425 38.487 -0.289 0.000 1.112 235 N HN 0.272 nan 8.380 nan 0.000 0.499 236 c N 3.151 121.549 118.600 -0.337 0.000 2.303 236 c HA 0.460 5.025 4.570 -0.010 0.000 0.326 236 c C -0.074 173.844 174.090 -0.287 0.000 1.285 236 c CA -0.846 55.376 56.329 -0.178 0.000 1.675 236 c CB -1.192 41.242 42.510 -0.127 0.000 2.289 236 c HN 0.560 nan 8.230 nan 0.000 0.512 237 Y N 2.431 122.697 120.300 -0.058 0.000 2.420 237 Y HA 0.734 5.278 4.550 -0.010 0.000 0.334 237 Y C -0.011 175.889 175.900 -0.000 0.000 1.094 237 Y CA -0.815 57.265 58.100 -0.034 0.000 1.126 237 Y CB 1.219 39.643 38.460 -0.061 0.000 1.217 237 Y HN 0.533 nan 8.280 nan 0.000 0.462 238 L N 4.480 125.808 121.223 0.175 0.000 2.493 238 L HA 0.469 4.803 4.340 -0.010 0.000 0.265 238 L C -1.300 175.523 176.870 -0.078 0.000 0.954 238 L CA -0.842 54.022 54.840 0.039 0.000 0.844 238 L CB 1.884 43.894 42.059 -0.081 0.000 1.302 238 L HN 0.676 nan 8.230 nan 0.000 0.405 239 M N 6.498 125.932 119.600 -0.277 0.000 2.180 239 M HA 0.490 4.964 4.480 -0.010 0.000 0.358 239 M C -0.968 175.087 176.300 -0.409 0.000 1.233 239 M CA -0.313 54.524 55.300 -0.772 0.000 1.114 239 M CB 0.644 32.771 32.600 -0.788 0.000 1.594 239 M HN 0.697 nan 8.290 nan 0.000 0.467 240 I N 1.151 121.489 120.570 -0.387 0.000 3.002 240 I HA 0.793 4.957 4.170 -0.010 0.000 0.310 240 I C -0.868 175.205 176.117 -0.073 0.000 1.087 240 I CA -0.558 60.647 61.300 -0.158 0.000 1.017 240 I CB 2.559 40.522 38.000 -0.062 0.000 1.226 240 I HN 0.637 nan 8.210 nan 0.000 0.443 241 T N 0.987 115.545 114.554 0.006 0.000 2.816 241 T HA 0.465 4.810 4.350 -0.010 0.000 0.299 241 T C -2.025 172.631 174.700 -0.074 0.000 1.230 241 T CA -0.253 61.870 62.100 0.039 0.000 1.007 241 T CB 1.908 70.761 68.868 -0.026 0.000 1.289 241 T HN 0.887 nan 8.240 nan 0.000 0.508 242 D N -0.674 119.600 120.400 -0.210 0.000 2.736 242 D HA 0.656 5.290 4.640 -0.010 0.000 0.223 242 D C -0.425 175.733 176.300 -0.236 0.000 1.231 242 D CA 0.799 54.580 54.000 -0.364 0.000 0.818 242 D CB 1.924 42.142 40.800 -0.970 0.000 1.587 242 D HN 1.106 nan 8.370 nan 0.000 0.463 243 G N 0.490 109.197 108.800 -0.154 0.000 2.351 243 G HA2 0.287 4.241 3.960 -0.010 0.000 0.353 243 G HA3 0.287 4.241 3.960 -0.010 0.000 0.353 243 G C -0.951 173.918 174.900 -0.053 0.000 1.358 243 G CA -0.213 44.832 45.100 -0.091 0.000 0.995 243 G HN 0.537 nan 8.290 nan 0.000 0.611 244 S N -0.055 115.639 115.700 -0.011 0.000 2.510 244 S HA 0.506 4.971 4.470 -0.010 0.000 0.279 244 S C 1.839 176.483 174.600 0.074 0.000 1.284 244 S CA 0.892 59.105 58.200 0.021 0.000 1.059 244 S CB 0.882 64.102 63.200 0.033 0.000 0.901 244 S HN 2.178 nan 8.310 nan 0.000 0.491 245 A N 4.221 127.086 122.820 0.075 0.000 2.084 245 A HA -0.058 4.256 4.320 -0.010 0.000 0.221 245 A C 2.094 179.744 177.584 0.109 0.000 1.161 245 A CA 1.845 53.964 52.037 0.138 0.000 0.653 245 A CB -0.756 18.283 19.000 0.064 0.000 0.802 245 A HN 1.305 nan 8.150 nan 0.000 0.457 246 S N -2.512 113.209 115.700 0.035 0.000 2.554 246 S HA 0.511 4.976 4.470 -0.010 0.000 0.226 246 S C 0.908 175.454 174.600 -0.090 0.000 0.980 246 S CA 0.337 58.496 58.200 -0.069 0.000 0.939 246 S CB 0.267 63.432 63.200 -0.060 0.000 0.832 246 S HN 0.740 nan 8.310 nan 0.000 0.486 247 G N 1.344 110.178 108.800 0.058 0.000 3.366 247 G HA2 0.515 4.469 3.960 -0.010 0.000 0.179 247 G HA3 0.515 4.469 3.960 -0.010 0.000 0.179 247 G C -0.999 174.128 174.900 0.379 0.000 1.143 247 G CA -0.626 44.567 45.100 0.155 0.000 0.810 247 G HN 0.238 nan 8.290 nan 0.000 0.697 248 I N 2.190 122.923 120.570 0.271 0.000 2.312 248 I HA 0.435 4.599 4.170 -0.010 0.000 0.291 248 I C -0.378 175.747 176.117 0.013 0.000 1.031 248 I CA -0.085 61.344 61.300 0.215 0.000 1.293 248 I CB 0.591 38.681 38.000 0.150 0.000 1.403 248 I HN 0.046 nan 8.210 nan 0.000 0.484 249 S N 5.837 121.420 115.700 -0.195 0.000 2.539 249 S HA 0.200 4.664 4.470 -0.010 0.000 0.235 249 S C -0.058 174.459 174.600 -0.138 0.000 1.326 249 S CA -0.689 57.328 58.200 -0.303 0.000 1.183 249 S CB 0.817 63.615 63.200 -0.669 0.000 1.073 249 S HN 0.604 nan 8.310 nan 0.000 0.480 250 E N 2.629 122.853 120.200 0.039 0.000 2.089 250 E HA 0.302 4.646 4.350 -0.010 0.000 0.284 250 E C 0.393 177.112 176.600 0.198 0.000 1.023 250 E CA -0.707 55.767 56.400 0.124 0.000 0.819 250 E CB 0.297 30.093 29.700 0.160 0.000 1.076 250 E HN 0.752 nan 8.360 nan 0.000 0.396 251 C N 3.731 123.098 119.300 0.112 0.000 2.580 251 C HA 0.611 5.065 4.460 -0.010 0.000 0.371 251 C C 0.141 175.144 174.990 0.021 0.000 1.308 251 C CA -0.662 58.395 59.018 0.064 0.000 2.428 251 C CB 0.237 27.940 27.740 -0.062 0.000 2.529 251 C HN 0.859 nan 8.230 nan 0.000 0.657 252 R N 0.271 120.700 120.500 -0.119 0.000 2.867 252 R HA 0.704 5.039 4.340 -0.010 0.000 0.268 252 R C -1.578 174.477 176.300 -0.409 0.000 1.014 252 R CA -0.444 55.516 56.100 -0.234 0.000 0.946 252 R CB 1.605 31.671 30.300 -0.391 0.000 1.208 252 R HN 0.739 nan 8.270 nan 0.000 0.477 253 F N 1.024 120.829 119.950 -0.240 0.000 2.508 253 F HA 0.489 5.010 4.527 -0.010 0.000 0.325 253 F C -0.274 175.358 175.800 -0.280 0.000 1.090 253 F CA -0.792 57.097 58.000 -0.184 0.000 0.945 253 F CB 1.501 40.456 39.000 -0.074 0.000 1.156 253 F HN 0.009 nan 8.300 nan 0.000 0.463 254 L N 3.083 124.234 121.223 -0.120 0.000 2.322 254 L HA 0.468 4.802 4.340 -0.010 0.000 0.281 254 L C -0.348 176.400 176.870 -0.204 0.000 1.014 254 L CA -0.852 53.840 54.840 -0.246 0.000 0.815 254 L CB 1.792 43.632 42.059 -0.365 0.000 1.247 254 L HN 0.519 nan 8.230 nan 0.000 0.421 255 K N 4.478 124.711 120.400 -0.279 0.000 2.262 255 K HA 0.593 4.907 4.320 -0.010 0.000 0.282 255 K C -1.078 175.294 176.600 -0.380 0.000 1.066 255 K CA -0.337 55.648 56.287 -0.505 0.000 0.901 255 K CB 0.738 32.954 32.500 -0.473 0.000 1.089 255 K HN 0.513 nan 8.250 nan 0.000 0.476 256 I N 4.017 124.349 120.570 -0.396 0.000 2.509 256 I HA 0.430 4.594 4.170 -0.010 0.000 0.293 256 I C -0.402 175.524 176.117 -0.317 0.000 1.020 256 I CA -0.927 60.201 61.300 -0.286 0.000 1.088 256 I CB 2.052 39.922 38.000 -0.216 0.000 1.267 256 I HN 0.526 nan 8.210 nan 0.000 0.430 257 R N 5.082 125.401 120.500 -0.301 0.000 2.515 257 R HA 0.294 4.628 4.340 -0.010 0.000 0.291 257 R C -0.692 175.368 176.300 -0.401 0.000 1.046 257 R CA -0.383 55.506 56.100 -0.352 0.000 0.914 257 R CB 1.209 31.316 30.300 -0.322 0.000 1.191 257 R HN 0.737 nan 8.270 nan 0.000 0.435 258 E N 2.588 122.441 120.200 -0.578 0.000 2.294 258 E HA -0.277 4.067 4.350 -0.010 0.000 0.228 258 E C 0.539 176.519 176.600 -1.033 0.000 1.253 258 E CA 0.932 56.623 56.400 -1.181 0.000 0.716 258 E CB -1.081 28.261 29.700 -0.597 0.000 1.184 258 E HN 1.145 nan 8.360 nan 0.000 0.374 259 G N -0.209 108.195 108.800 -0.660 0.000 2.179 259 G HA2 -0.376 3.578 3.960 -0.010 0.000 0.260 259 G HA3 -0.376 3.578 3.960 -0.010 0.000 0.260 259 G C 0.206 175.016 174.900 -0.150 0.000 0.977 259 G CA 0.541 45.495 45.100 -0.244 0.000 0.641 259 G HN 0.312 nan 8.290 nan 0.000 0.533 260 R N -0.479 119.907 120.500 -0.189 0.000 2.562 260 R HA 0.625 4.959 4.340 -0.010 0.000 0.298 260 R C 0.217 176.443 176.300 -0.123 0.000 0.961 260 R CA -0.986 55.045 56.100 -0.115 0.000 0.881 260 R CB 1.395 31.640 30.300 -0.092 0.000 1.159 260 R HN 0.217 nan 8.270 nan 0.000 0.450 261 I N 4.910 125.432 120.570 -0.080 0.000 2.505 261 I HA 0.011 4.175 4.170 -0.010 0.000 0.287 261 I C 1.479 177.547 176.117 -0.082 0.000 1.104 261 I CA 0.441 61.685 61.300 -0.093 0.000 1.387 261 I CB 0.515 38.492 38.000 -0.038 0.000 1.404 261 I HN 0.688 nan 8.210 nan 0.000 0.528 262 I N 3.977 124.473 120.570 -0.122 0.000 4.018 262 I HA 0.345 4.509 4.170 -0.010 0.000 0.337 262 I C 0.279 176.349 176.117 -0.078 0.000 1.327 262 I CA -0.166 61.076 61.300 -0.096 0.000 1.100 262 I CB 0.025 37.954 38.000 -0.119 0.000 1.025 262 I HN 0.597 nan 8.210 nan 0.000 0.396 263 K N 0.762 121.104 120.400 -0.097 0.000 2.703 263 K HA 0.398 4.712 4.320 -0.010 0.000 0.285 263 K C -1.855 174.671 176.600 -0.123 0.000 1.014 263 K CA -0.705 55.541 56.287 -0.068 0.000 0.858 263 K CB 1.090 33.566 32.500 -0.040 0.000 1.467 263 K HN 0.182 nan 8.250 nan 0.000 0.383 264 E N 2.264 122.393 120.200 -0.119 0.000 2.179 264 E HA 0.497 4.841 4.350 -0.010 0.000 0.275 264 E C -0.731 175.661 176.600 -0.346 0.000 0.945 264 E CA -0.926 55.284 56.400 -0.318 0.000 0.792 264 E CB 1.912 31.381 29.700 -0.385 0.000 1.125 264 E HN 0.397 nan 8.360 nan 0.000 0.397 265 I N 2.441 122.775 120.570 -0.394 0.000 2.406 265 I HA 0.292 4.456 4.170 -0.010 0.000 0.290 265 I C -1.011 174.899 176.117 -0.345 0.000 0.999 265 I CA -0.696 60.482 61.300 -0.203 0.000 1.124 265 I CB 0.848 38.847 38.000 -0.001 0.000 1.289 265 I HN 0.421 nan 8.210 nan 0.000 0.441 266 F N 6.582 126.566 119.950 0.057 0.000 2.332 266 F HA 0.482 5.003 4.527 -0.009 0.000 0.368 266 F C -2.040 173.800 175.800 0.067 0.000 1.110 266 F CA -2.188 55.837 58.000 0.043 0.000 1.087 266 F CB 0.521 39.524 39.000 0.005 0.000 1.235 266 F HN 0.208 nan 8.300 nan 0.000 0.470 267 P HA 0.190 nan 4.420 nan 0.000 0.270 267 P C -0.057 177.328 177.300 0.142 0.000 1.223 267 P CA -0.241 62.964 63.100 0.175 0.000 0.785 267 P CB 0.707 32.534 31.700 0.212 0.000 0.923 268 T N -2.137 112.476 114.554 0.099 0.000 2.938 268 T HA 0.741 5.085 4.350 -0.010 0.000 0.285 268 T C 0.465 175.176 174.700 0.019 0.000 1.028 268 T CA 0.014 62.149 62.100 0.058 0.000 1.005 268 T CB 1.436 70.332 68.868 0.045 0.000 1.157 268 T HN 0.752 nan 8.240 nan 0.000 0.550 269 G N 0.859 109.647 108.800 -0.021 0.000 2.513 269 G HA2 -0.112 3.842 3.960 -0.010 0.000 0.227 269 G HA3 -0.112 3.842 3.960 -0.010 0.000 0.227 269 G C -0.456 174.399 174.900 -0.074 0.000 1.176 269 G CA -0.306 44.742 45.100 -0.086 0.000 0.967 269 G HN 0.876 nan 8.290 nan 0.000 0.587 270 R N 1.552 121.988 120.500 -0.106 0.000 2.308 270 R HA 0.412 4.747 4.340 -0.010 0.000 0.325 270 R C 1.351 177.648 176.300 -0.005 0.000 1.161 270 R CA 0.666 56.723 56.100 -0.072 0.000 1.022 270 R CB 0.096 30.331 30.300 -0.109 0.000 1.091 270 R HN 1.298 nan 8.270 nan 0.000 0.497 271 V N 2.225 122.151 119.914 0.019 0.000 3.605 271 V HA 0.087 4.201 4.120 -0.010 0.000 0.284 271 V C 1.797 177.941 176.094 0.083 0.000 1.386 271 V CA 0.475 62.813 62.300 0.063 0.000 1.053 271 V CB -0.030 31.836 31.823 0.071 0.000 0.857 271 V HN 0.559 nan 8.190 nan 0.000 0.436 272 K N 0.711 121.154 120.400 0.070 0.000 2.281 272 K HA -0.148 4.166 4.320 -0.010 0.000 0.203 272 K C 0.696 177.441 176.600 0.242 0.000 1.046 272 K CA 1.965 58.312 56.287 0.100 0.000 0.938 272 K CB -0.287 32.207 32.500 -0.010 0.000 0.737 272 K HN 0.709 nan 8.250 nan 0.000 0.458 273 H N -0.440 118.722 119.070 0.154 0.000 3.278 273 H HA 0.202 4.752 4.556 -0.010 0.000 0.326 273 H C -1.796 173.595 175.328 0.106 0.000 1.113 273 H CA -0.458 55.685 56.048 0.159 0.000 1.553 273 H CB 1.673 31.574 29.762 0.233 0.000 1.997 273 H HN 0.110 nan 8.280 nan 0.000 0.456 274 T N 5.135 119.773 114.554 0.139 0.000 2.881 274 T HA 0.312 4.657 4.350 -0.010 0.000 0.291 274 T C -0.835 173.909 174.700 0.074 0.000 0.990 274 T CA -0.923 61.258 62.100 0.136 0.000 0.976 274 T CB 1.558 70.485 68.868 0.098 0.000 0.970 274 T HN 0.478 nan 8.240 nan 0.000 0.438 275 E N 1.851 122.116 120.200 0.108 0.000 2.272 275 E HA 0.317 4.662 4.350 -0.010 0.000 0.269 275 E C -0.456 176.158 176.600 0.024 0.000 0.877 275 E CA -0.721 55.719 56.400 0.066 0.000 0.755 275 E CB 2.143 31.920 29.700 0.130 0.000 1.192 275 E HN 0.762 nan 8.360 nan 0.000 0.422 276 E N 0.160 120.356 120.200 -0.006 0.000 2.389 276 E HA -0.187 4.157 4.350 -0.010 0.000 0.243 276 E C -0.707 175.883 176.600 -0.017 0.000 1.154 276 E CA 0.071 56.454 56.400 -0.028 0.000 0.723 276 E CB -1.546 28.110 29.700 -0.072 0.000 1.261 276 E HN 0.464 nan 8.360 nan 0.000 0.390 277 c N 0.717 119.312 118.600 -0.008 0.000 2.611 277 c HA 0.095 4.659 4.570 -0.010 0.000 0.416 277 c C 1.239 175.371 174.090 0.070 0.000 1.366 277 c CA 0.115 56.469 56.329 0.041 0.000 1.761 277 c CB 0.008 42.554 42.510 0.060 0.000 2.619 277 c HN 0.273 nan 8.230 nan 0.000 0.606 278 T N 3.436 118.072 114.554 0.136 0.000 2.770 278 T HA 0.402 4.747 4.350 -0.010 0.000 0.297 278 T C -0.219 174.634 174.700 0.255 0.000 0.997 278 T CA -0.269 61.952 62.100 0.202 0.000 0.949 278 T CB 0.178 69.210 68.868 0.274 0.000 0.941 278 T HN 0.788 nan 8.240 nan 0.000 0.457 279 c N 2.727 121.422 118.600 0.159 0.000 2.561 279 c HA 1.033 5.597 4.570 -0.010 0.000 0.319 279 c C 0.958 175.059 174.090 0.018 0.000 1.198 279 c CA -0.576 55.819 56.329 0.109 0.000 1.665 279 c CB 1.172 43.723 42.510 0.067 0.000 2.258 279 c HN 1.116 nan 8.230 nan 0.000 0.493 280 G N 0.199 108.984 108.800 -0.027 0.000 2.645 280 G HA2 0.664 4.618 3.960 -0.010 0.000 0.292 280 G HA3 0.664 4.618 3.960 -0.010 0.000 0.292 280 G C -1.765 172.988 174.900 -0.246 0.000 1.415 280 G CA -0.483 44.578 45.100 -0.066 0.000 0.785 280 G HN 0.425 nan 8.290 nan 0.000 0.483 281 F N 1.209 121.097 119.950 -0.103 0.000 2.424 281 F HA 0.513 5.034 4.527 -0.010 0.000 0.356 281 F C 1.442 176.870 175.800 -0.620 0.000 1.110 281 F CA 0.180 58.021 58.000 -0.264 0.000 1.161 281 F CB 2.006 40.929 39.000 -0.128 0.000 1.115 281 F HN 0.569 nan 8.300 nan 0.000 0.507 282 A N 2.393 124.895 122.820 -0.529 0.000 2.016 282 A HA 0.203 4.518 4.320 -0.010 0.000 0.217 282 A C 0.882 178.394 177.584 -0.121 0.000 1.162 282 A CA 1.269 53.028 52.037 -0.464 0.000 0.662 282 A CB -0.247 18.606 19.000 -0.245 0.000 0.812 282 A HN 0.712 nan 8.150 nan 0.000 0.450 283 S N -3.169 112.517 115.700 -0.023 0.000 2.724 283 S HA 0.255 4.719 4.470 -0.010 0.000 0.278 283 S C -0.017 174.596 174.600 0.022 0.000 1.190 283 S CA -0.279 57.922 58.200 0.002 0.000 0.860 283 S CB 0.050 63.247 63.200 -0.006 0.000 1.206 283 S HN 0.042 nan 8.310 nan 0.000 0.507 284 N N 0.777 119.462 118.700 -0.024 0.000 2.453 284 N HA 0.028 4.762 4.740 -0.010 0.000 0.183 284 N C 0.742 176.262 175.510 0.018 0.000 1.041 284 N CA 0.883 53.911 53.050 -0.036 0.000 0.900 284 N CB -0.290 38.184 38.487 -0.022 0.000 0.961 284 N HN 0.409 nan 8.380 nan 0.000 0.443 285 K N -0.449 119.963 120.400 0.019 0.000 2.308 285 K HA 0.102 4.416 4.320 -0.010 0.000 0.197 285 K C 0.803 177.395 176.600 -0.013 0.000 1.049 285 K CA 0.377 56.667 56.287 0.006 0.000 0.991 285 K CB -0.171 32.325 32.500 -0.006 0.000 0.836 285 K HN 0.220 nan 8.250 nan 0.000 0.500 286 T N -1.259 113.295 114.554 0.000 0.000 2.848 286 T HA 0.676 5.020 4.350 -0.010 0.000 0.285 286 T C -0.138 174.502 174.700 -0.099 0.000 0.995 286 T CA -0.752 61.307 62.100 -0.068 0.000 0.970 286 T CB 1.266 70.090 68.868 -0.073 0.000 0.976 286 T HN -0.079 nan 8.240 nan 0.000 0.441 287 I N 2.478 122.896 120.570 -0.254 0.000 2.437 287 I HA 0.465 4.629 4.170 -0.010 0.000 0.298 287 I C 0.295 176.268 176.117 -0.241 0.000 0.984 287 I CA -0.732 60.336 61.300 -0.387 0.000 1.214 287 I CB 1.584 39.222 38.000 -0.605 0.000 1.365 287 I HN 0.696 nan 8.210 nan 0.000 0.469 288 E N 4.635 124.781 120.200 -0.090 0.000 2.288 288 E HA 0.577 4.922 4.350 -0.010 0.000 0.268 288 E C -1.625 175.044 176.600 0.115 0.000 0.885 288 E CA -0.722 55.687 56.400 0.015 0.000 0.767 288 E CB 2.422 32.315 29.700 0.322 0.000 1.220 288 E HN 0.496 nan 8.360 nan 0.000 0.427 289 c N 1.537 120.005 118.600 -0.220 0.000 2.626 289 c HA 0.791 5.355 4.570 -0.010 0.000 0.310 289 c C -0.217 173.596 174.090 -0.462 0.000 1.191 289 c CA -0.808 55.474 56.329 -0.078 0.000 1.517 289 c CB 0.976 43.526 42.510 0.067 0.000 2.102 289 c HN 0.800 nan 8.230 nan 0.000 0.479 290 A N 1.627 124.321 122.820 -0.209 0.000 2.258 290 A HA 0.768 5.082 4.320 -0.010 0.000 0.316 290 A C -0.199 177.399 177.584 0.023 0.000 1.279 290 A CA -0.188 51.750 52.037 -0.166 0.000 0.876 290 A CB 0.095 18.987 19.000 -0.181 0.000 1.170 290 A HN 1.000 nan 8.150 nan 0.000 0.520 291 c N 0.923 119.546 118.600 0.039 0.000 2.803 291 c HA 0.842 5.406 4.570 -0.010 0.000 0.389 291 c C 0.381 174.501 174.090 0.050 0.000 1.433 291 c CA -0.820 55.541 56.329 0.054 0.000 1.714 291 c CB 1.404 43.956 42.510 0.070 0.000 2.106 291 c HN 0.938 nan 8.230 nan 0.000 0.480 292 R N 1.126 121.655 120.500 0.047 0.000 2.494 292 R HA 0.373 4.708 4.340 -0.010 0.000 0.305 292 R C -1.648 174.693 176.300 0.068 0.000 0.959 292 R CA -0.098 56.020 56.100 0.031 0.000 0.864 292 R CB 1.064 31.360 30.300 -0.006 0.000 1.159 292 R HN 0.836 nan 8.270 nan 0.000 0.446 293 D N 3.178 123.586 120.400 0.014 0.000 2.412 293 D HA 0.058 4.693 4.640 -0.010 0.000 0.224 293 D C 0.013 176.153 176.300 -0.266 0.000 1.093 293 D CA -0.206 53.756 54.000 -0.063 0.000 0.850 293 D CB 1.260 42.052 40.800 -0.013 0.000 1.046 293 D HN 0.626 nan 8.370 nan 0.000 0.507 294 N N 1.660 120.049 118.700 -0.518 0.000 2.461 294 N HA -0.018 4.716 4.740 -0.010 0.000 0.188 294 N C 0.478 175.682 175.510 -0.510 0.000 1.134 294 N CA 0.515 53.328 53.050 -0.395 0.000 0.878 294 N CB 0.484 38.877 38.487 -0.156 0.000 0.972 294 N HN 0.162 nan 8.380 nan 0.000 0.456 295 S N -1.765 113.473 115.700 -0.771 0.000 2.930 295 S HA 0.178 4.642 4.470 -0.010 0.000 0.253 295 S C 0.472 174.684 174.600 -0.646 0.000 1.083 295 S CA -0.143 57.565 58.200 -0.820 0.000 0.836 295 S CB 0.092 62.460 63.200 -1.387 0.000 0.814 295 S HN 0.289 nan 8.310 nan 0.000 0.467 296 Y N 1.475 121.669 120.300 -0.177 0.000 2.430 296 Y HA 0.534 5.079 4.550 -0.009 0.000 0.248 296 Y C 0.751 176.583 175.900 -0.112 0.000 1.108 296 Y CA -0.169 57.865 58.100 -0.110 0.000 1.264 296 Y CB 0.892 39.309 38.460 -0.072 0.000 1.172 296 Y HN 0.175 nan 8.280 nan 0.000 0.520 297 T N -0.960 113.581 114.554 -0.020 0.000 2.977 297 T HA 0.572 4.916 4.350 -0.010 0.000 0.345 297 T C 0.035 174.674 174.700 -0.101 0.000 1.562 297 T CA -0.012 62.048 62.100 -0.067 0.000 1.090 297 T CB 1.083 69.921 68.868 -0.050 0.000 1.383 297 T HN 0.005 nan 8.240 nan 0.000 0.484 298 A N 3.052 125.784 122.820 -0.147 0.000 2.218 298 A HA 0.328 4.642 4.320 -0.010 0.000 0.209 298 A C 0.844 178.364 177.584 -0.108 0.000 1.168 298 A CA 0.395 52.357 52.037 -0.126 0.000 0.804 298 A CB -0.195 18.725 19.000 -0.133 0.000 0.834 298 A HN 0.668 nan 8.150 nan 0.000 0.482 299 K N 1.050 121.360 120.400 -0.149 0.000 2.326 299 K HA 0.251 4.565 4.320 -0.010 0.000 0.275 299 K C -0.301 176.292 176.600 -0.012 0.000 1.018 299 K CA -0.177 56.073 56.287 -0.062 0.000 0.962 299 K CB 0.629 33.082 32.500 -0.078 0.000 0.953 299 K HN 0.304 nan 8.250 nan 0.000 0.475 300 R N 3.393 123.902 120.500 0.015 0.000 2.265 300 R HA 0.174 4.508 4.340 -0.010 0.000 0.314 300 R C -2.362 174.005 176.300 0.111 0.000 1.053 300 R CA -2.006 54.123 56.100 0.049 0.000 0.931 300 R CB 0.397 30.722 30.300 0.042 0.000 1.024 300 R HN 0.348 nan 8.270 nan 0.000 0.457 301 P HA -0.077 nan 4.420 nan 0.000 0.266 301 P C -1.035 176.416 177.300 0.252 0.000 1.195 301 P CA 0.393 63.592 63.100 0.166 0.000 0.768 301 P CB 0.317 32.099 31.700 0.138 0.000 0.838 302 F N 3.932 124.009 119.950 0.211 0.000 2.496 302 F HA 0.352 4.873 4.527 -0.010 0.000 0.341 302 F C -0.775 175.298 175.800 0.454 0.000 1.134 302 F CA -0.794 57.376 58.000 0.284 0.000 0.968 302 F CB 1.026 40.210 39.000 0.305 0.000 1.205 302 F HN -0.042 nan 8.300 nan 0.000 0.436 303 V N 5.874 125.769 119.914 -0.033 0.000 2.509 303 V HA 0.368 4.482 4.120 -0.010 0.000 0.284 303 V C -0.484 175.592 176.094 -0.029 0.000 1.047 303 V CA -0.712 61.650 62.300 0.102 0.000 0.952 303 V CB 1.513 33.388 31.823 0.087 0.000 0.988 303 V HN 0.588 nan 8.190 nan 0.000 0.469 304 K N 5.117 125.595 120.400 0.130 0.000 2.483 304 K HA 0.555 4.870 4.320 -0.010 0.000 0.256 304 K C -1.247 175.297 176.600 -0.094 0.000 0.961 304 K CA -0.485 55.781 56.287 -0.034 0.000 0.873 304 K CB 2.194 34.632 32.500 -0.104 0.000 1.107 304 K HN 0.498 nan 8.250 nan 0.000 0.432 305 L N 3.451 124.527 121.223 -0.246 0.000 2.298 305 L HA 0.326 4.660 4.340 -0.010 0.000 0.284 305 L C -0.731 175.970 176.870 -0.282 0.000 1.013 305 L CA -0.715 53.914 54.840 -0.351 0.000 0.824 305 L CB 1.086 42.755 42.059 -0.651 0.000 1.221 305 L HN 0.622 nan 8.230 nan 0.000 0.418 306 N N 3.836 122.422 118.700 -0.189 0.000 2.408 306 N HA 0.056 4.791 4.740 -0.010 0.000 0.257 306 N C 0.649 176.059 175.510 -0.165 0.000 1.064 306 N CA -0.253 52.716 53.050 -0.135 0.000 0.952 306 N CB 1.802 40.253 38.487 -0.060 0.000 1.093 306 N HN 0.548 nan 8.380 nan 0.000 0.490 307 V N 1.316 121.120 119.914 -0.184 0.000 3.461 307 V HA 0.131 4.245 4.120 -0.010 0.000 0.267 307 V C 1.551 177.640 176.094 -0.009 0.000 1.186 307 V CA 0.906 63.101 62.300 -0.176 0.000 1.154 307 V CB -0.478 31.209 31.823 -0.226 0.000 0.802 307 V HN 0.513 nan 8.190 nan 0.000 0.474 308 E N 1.782 121.976 120.200 -0.011 0.000 2.076 308 E HA -0.089 4.256 4.350 -0.010 0.000 0.190 308 E C 2.203 178.814 176.600 0.020 0.000 0.979 308 E CA 1.836 58.245 56.400 0.015 0.000 0.807 308 E CB -0.037 29.668 29.700 0.009 0.000 0.761 308 E HN 0.861 nan 8.360 nan 0.000 0.454 309 T N -2.233 112.326 114.554 0.009 0.000 3.060 309 T HA 0.050 4.394 4.350 -0.010 0.000 0.249 309 T C -0.011 174.704 174.700 0.026 0.000 1.079 309 T CA 0.091 62.201 62.100 0.018 0.000 1.013 309 T CB 0.177 69.053 68.868 0.014 0.000 0.975 309 T HN -0.076 nan 8.240 nan 0.000 0.518 310 D N 2.588 123.001 120.400 0.023 0.000 2.697 310 D HA -0.118 4.517 4.640 -0.010 0.000 0.238 310 D C -0.094 176.220 176.300 0.022 0.000 1.152 310 D CA 1.518 55.545 54.000 0.046 0.000 0.666 310 D CB -1.614 39.243 40.800 0.095 0.000 1.037 310 D HN 0.798 nan 8.370 nan 0.000 0.423 311 T N -3.000 111.546 114.554 -0.013 0.000 2.900 311 T HA 0.829 5.173 4.350 -0.010 0.000 0.295 311 T C -0.425 174.252 174.700 -0.038 0.000 1.044 311 T CA -0.499 61.603 62.100 0.003 0.000 0.995 311 T CB 2.838 71.723 68.868 0.029 0.000 1.072 311 T HN 0.335 nan 8.240 nan 0.000 0.473 312 A N 1.372 124.186 122.820 -0.009 0.000 2.449 312 A HA 0.815 5.130 4.320 -0.010 0.000 0.302 312 A C -0.772 176.859 177.584 0.078 0.000 1.048 312 A CA -0.797 51.224 52.037 -0.027 0.000 0.708 312 A CB 1.737 20.645 19.000 -0.154 0.000 1.274 312 A HN 0.973 nan 8.150 nan 0.000 0.410 313 E N 1.579 121.872 120.200 0.155 0.000 2.288 313 E HA 0.724 5.068 4.350 -0.010 0.000 0.268 313 E C -1.593 175.176 176.600 0.282 0.000 0.885 313 E CA -0.566 55.950 56.400 0.193 0.000 0.767 313 E CB 1.555 31.408 29.700 0.255 0.000 1.220 313 E HN 0.610 nan 8.360 nan 0.000 0.427 314 I N 3.396 124.020 120.570 0.090 0.000 2.498 314 I HA 0.545 4.709 4.170 -0.010 0.000 0.290 314 I C -0.373 175.585 176.117 -0.266 0.000 1.032 314 I CA -0.956 60.407 61.300 0.104 0.000 1.073 314 I CB 1.631 39.707 38.000 0.127 0.000 1.251 314 I HN 0.319 nan 8.210 nan 0.000 0.426 315 R N 5.141 125.397 120.500 -0.408 0.000 2.774 315 R HA 0.596 4.931 4.340 -0.010 0.000 0.272 315 R C -1.064 175.147 176.300 -0.149 0.000 1.000 315 R CA -1.102 54.628 56.100 -0.616 0.000 0.906 315 R CB 1.982 31.418 30.300 -1.440 0.000 1.227 315 R HN 0.523 nan 8.270 nan 0.000 0.468 316 L N 2.218 123.387 121.223 -0.090 0.000 2.483 316 L HA 0.208 4.542 4.340 -0.010 0.000 0.276 316 L C 0.930 177.870 176.870 0.117 0.000 1.213 316 L CA 0.210 55.074 54.840 0.039 0.000 0.843 316 L CB 0.109 42.160 42.059 -0.013 0.000 1.107 316 L HN 0.349 nan 8.230 nan 0.000 0.487 317 M N 2.122 121.798 119.600 0.127 0.000 2.246 317 M HA -0.053 4.421 4.480 -0.010 0.000 0.350 317 M C 0.977 177.280 176.300 0.004 0.000 1.406 317 M CA 0.074 55.388 55.300 0.023 0.000 1.089 317 M CB 0.675 33.226 32.600 -0.080 0.000 1.782 317 M HN 0.777 nan 8.290 nan 0.000 0.457 318 c N 2.448 121.039 118.600 -0.014 0.000 2.495 318 c HA -0.000 4.564 4.570 -0.010 0.000 0.275 318 c C 1.614 175.698 174.090 -0.009 0.000 1.392 318 c CA 0.383 56.713 56.329 0.002 0.000 1.766 318 c CB -0.433 42.079 42.510 0.004 0.000 1.933 318 c HN 0.891 nan 8.230 nan 0.000 0.519 319 T N 1.375 115.879 114.554 -0.084 0.000 2.923 319 T HA -0.062 4.283 4.350 -0.010 0.000 0.304 319 T C 1.226 175.844 174.700 -0.137 0.000 1.044 319 T CA 0.977 62.992 62.100 -0.142 0.000 1.141 319 T CB 0.426 69.143 68.868 -0.253 0.000 1.023 319 T HN 0.795 nan 8.240 nan 0.000 0.533 320 E N 2.266 122.328 120.200 -0.229 0.000 2.333 320 E HA -0.065 4.279 4.350 -0.010 0.000 0.198 320 E C 0.590 176.624 176.600 -0.944 0.000 1.007 320 E CA 0.841 56.952 56.400 -0.483 0.000 0.845 320 E CB -0.165 29.358 29.700 -0.295 0.000 0.766 320 E HN 0.508 nan 8.360 nan 0.000 0.507 321 T N 2.418 116.615 114.554 -0.594 0.000 4.104 321 T HA 0.085 4.429 4.350 -0.010 0.000 0.285 321 T C -0.954 173.445 174.700 -0.502 0.000 1.346 321 T CA -0.425 61.327 62.100 -0.580 0.000 1.158 321 T CB -0.715 67.837 68.868 -0.527 0.000 1.290 321 T HN 0.098 nan 8.240 nan 0.000 0.975 322 Y N 1.257 121.427 120.300 -0.216 0.000 2.721 322 Y HA 0.086 4.630 4.550 -0.010 0.000 0.329 322 Y C 1.254 177.031 175.900 -0.206 0.000 1.211 322 Y CA -1.144 56.843 58.100 -0.187 0.000 1.512 322 Y CB -0.056 38.328 38.460 -0.126 0.000 1.249 322 Y HN 0.433 nan 8.280 nan 0.000 0.549 323 L N 1.522 122.713 121.223 -0.052 0.000 2.592 323 L HA 0.118 4.452 4.340 -0.010 0.000 0.227 323 L C 0.500 177.351 176.870 -0.031 0.000 1.127 323 L CA 0.135 54.915 54.840 -0.100 0.000 0.884 323 L CB -0.018 41.957 42.059 -0.140 0.000 1.065 323 L HN 0.584 nan 8.230 nan 0.000 0.457 324 D N -0.143 120.251 120.400 -0.009 0.000 2.348 324 D HA 0.297 4.931 4.640 -0.010 0.000 0.249 324 D C -0.385 175.905 176.300 -0.016 0.000 1.110 324 D CA 0.187 54.178 54.000 -0.014 0.000 0.967 324 D CB 1.406 42.189 40.800 -0.028 0.000 1.139 324 D HN -0.188 nan 8.370 nan 0.000 0.466 325 T N 2.177 116.714 114.554 -0.028 0.000 2.928 325 T HA 0.476 4.820 4.350 -0.010 0.000 0.296 325 T C -2.515 172.149 174.700 -0.058 0.000 1.000 325 T CA -1.194 60.881 62.100 -0.041 0.000 0.989 325 T CB 1.977 70.816 68.868 -0.049 0.000 1.005 325 T HN 0.177 nan 8.240 nan 0.000 0.442 326 P HA 0.495 nan 4.420 nan 0.000 0.274 326 P C -0.516 176.762 177.300 -0.038 0.000 1.256 326 P CA -0.699 62.372 63.100 -0.049 0.000 0.795 326 P CB 0.606 32.274 31.700 -0.053 0.000 1.038 327 R N -1.050 119.440 120.500 -0.018 0.000 2.692 327 R HA 0.606 4.940 4.340 -0.010 0.000 0.269 327 R C -3.177 173.138 176.300 0.026 0.000 1.030 327 R CA -1.973 54.131 56.100 0.006 0.000 0.882 327 R CB 0.927 31.265 30.300 0.062 0.000 1.250 327 R HN 0.166 nan 8.270 nan 0.000 0.465 328 P HA 0.173 nan 4.420 nan 0.000 0.282 328 P C -0.872 176.507 177.300 0.131 0.000 1.287 328 P CA -0.349 62.788 63.100 0.062 0.000 0.792 328 P CB 0.359 32.079 31.700 0.033 0.000 1.163 329 D N 0.103 120.555 120.400 0.086 0.000 2.515 329 D HA -0.004 4.631 4.640 -0.010 0.000 0.232 329 D C -0.103 176.246 176.300 0.082 0.000 1.157 329 D CA 0.896 54.931 54.000 0.060 0.000 0.871 329 D CB -0.336 40.483 40.800 0.032 0.000 1.200 329 D HN 0.220 nan 8.370 nan 0.000 0.466 330 D N 0.407 120.768 120.400 -0.066 0.000 2.493 330 D HA 0.308 4.942 4.640 -0.010 0.000 0.240 330 D C 1.544 177.724 176.300 -0.200 0.000 1.142 330 D CA 1.164 54.981 54.000 -0.305 0.000 0.872 330 D CB 0.662 41.291 40.800 -0.284 0.000 1.173 330 D HN 0.574 nan 8.370 nan 0.000 0.467 331 G N 1.760 110.390 108.800 -0.283 0.000 2.199 331 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.254 331 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.254 331 G C 1.155 176.128 174.900 0.121 0.000 0.982 331 G CA 0.785 45.862 45.100 -0.039 0.000 0.632 331 G HN 0.616 nan 8.290 nan 0.000 0.529 332 S N -0.444 115.378 115.700 0.203 0.000 2.527 332 S HA 0.355 4.819 4.470 -0.010 0.000 0.222 332 S C 1.102 175.763 174.600 0.102 0.000 0.985 332 S CA 0.339 58.616 58.200 0.128 0.000 0.921 332 S CB -0.011 63.250 63.200 0.102 0.000 0.772 332 S HN 0.561 nan 8.310 nan 0.000 0.529 333 I N 3.134 123.792 120.570 0.147 0.000 2.406 333 I HA 0.112 4.277 4.170 -0.010 0.000 0.293 333 I C 0.478 176.610 176.117 0.025 0.000 1.101 333 I CA -0.147 61.146 61.300 -0.011 0.000 1.334 333 I CB 0.378 38.237 38.000 -0.234 0.000 1.421 333 I HN 0.045 nan 8.210 nan 0.000 0.513 334 T N 4.918 119.473 114.554 0.002 0.000 2.898 334 T HA 0.458 4.802 4.350 -0.010 0.000 0.301 334 T C 0.532 175.228 174.700 -0.007 0.000 1.049 334 T CA 0.899 63.002 62.100 0.003 0.000 1.095 334 T CB 1.019 69.884 68.868 -0.003 0.000 0.976 334 T HN 1.029 nan 8.240 nan 0.000 0.539 335 G N 3.648 112.446 108.800 -0.003 0.000 2.627 335 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.214 335 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.214 335 G C -2.661 172.235 174.900 -0.007 0.000 1.331 335 G CA -0.609 44.485 45.100 -0.009 0.000 0.891 335 G HN 0.744 nan 8.290 nan 0.000 0.539 336 P HA 0.354 nan 4.420 nan 0.000 0.277 336 P C 1.380 178.672 177.300 -0.013 0.000 1.276 336 P CA 0.135 63.227 63.100 -0.012 0.000 0.788 336 P CB 0.212 31.902 31.700 -0.017 0.000 1.114 337 c N -0.097 118.496 118.600 -0.011 0.000 2.401 337 c HA -0.119 4.445 4.570 -0.010 0.000 0.276 337 c C 2.388 176.460 174.090 -0.030 0.000 1.233 337 c CA 1.433 57.756 56.329 -0.010 0.000 1.753 337 c CB -1.439 41.071 42.510 -0.001 0.000 2.029 337 c HN 0.701 nan 8.230 nan 0.000 0.478 338 E N 1.263 121.435 120.200 -0.046 0.000 2.516 338 E HA -0.023 4.321 4.350 -0.010 0.000 0.199 338 E C 0.420 176.982 176.600 -0.063 0.000 1.069 338 E CA 0.397 56.758 56.400 -0.065 0.000 0.876 338 E CB -0.412 29.241 29.700 -0.079 0.000 0.843 338 E HN 0.459 nan 8.360 nan 0.000 0.530 339 S N 2.322 117.989 115.700 -0.056 0.000 2.533 339 S HA 0.082 4.546 4.470 -0.010 0.000 0.282 339 S C 0.879 175.429 174.600 -0.083 0.000 1.304 339 S CA -0.477 57.685 58.200 -0.063 0.000 1.063 339 S CB 0.763 63.931 63.200 -0.054 0.000 0.881 339 S HN 0.236 nan 8.310 nan 0.000 0.493 340 N N 2.240 120.893 118.700 -0.078 0.000 2.171 340 N HA 0.046 4.780 4.740 -0.010 0.000 0.184 340 N C 1.295 176.733 175.510 -0.119 0.000 1.021 340 N CA 1.096 54.098 53.050 -0.081 0.000 0.854 340 N CB -0.661 37.800 38.487 -0.043 0.000 0.994 340 N HN 0.887 nan 8.380 nan 0.000 0.426 341 G N 0.627 109.364 108.800 -0.105 0.000 2.645 341 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.239 341 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.239 341 G C -0.939 173.903 174.900 -0.096 0.000 1.331 341 G CA -0.016 45.012 45.100 -0.119 0.000 0.890 341 G HN 0.268 nan 8.290 nan 0.000 0.572 342 D N -0.043 120.297 120.400 -0.100 0.000 2.654 342 D HA 0.548 5.182 4.640 -0.010 0.000 0.255 342 D C 0.606 176.855 176.300 -0.086 0.000 1.101 342 D CA -0.393 53.563 54.000 -0.073 0.000 1.116 342 D CB 1.101 41.872 40.800 -0.048 0.000 1.348 342 D HN 0.663 nan 8.370 nan 0.000 0.609 343 K N -0.438 119.923 120.400 -0.065 0.000 3.160 343 K HA -0.168 4.147 4.320 -0.010 0.000 0.280 343 K C 0.882 177.434 176.600 -0.080 0.000 1.154 343 K CA 0.511 56.760 56.287 -0.063 0.000 0.822 343 K CB -1.412 31.058 32.500 -0.050 0.000 1.239 343 K HN 0.655 nan 8.250 nan 0.000 0.489 344 G N 0.184 108.931 108.800 -0.089 0.000 3.042 344 G HA2 -0.001 3.953 3.960 -0.010 0.000 0.212 344 G HA3 -0.001 3.953 3.960 -0.010 0.000 0.212 344 G C 0.251 175.074 174.900 -0.129 0.000 1.166 344 G CA 0.327 45.365 45.100 -0.104 0.000 0.767 344 G HN 0.244 nan 8.290 nan 0.000 0.546 345 S N 0.079 115.707 115.700 -0.121 0.000 2.565 345 S HA 0.531 4.995 4.470 -0.010 0.000 0.276 345 S C 0.920 175.445 174.600 -0.126 0.000 1.326 345 S CA 0.719 58.831 58.200 -0.148 0.000 1.045 345 S CB 0.195 63.325 63.200 -0.118 0.000 0.918 345 S HN 1.512 nan 8.310 nan 0.000 0.505 346 G N 2.591 111.306 108.800 -0.141 0.000 2.693 346 G HA2 0.346 4.300 3.960 -0.010 0.000 0.226 346 G HA3 0.346 4.300 3.960 -0.010 0.000 0.226 346 G C 0.118 174.960 174.900 -0.097 0.000 1.354 346 G CA -0.416 44.622 45.100 -0.102 0.000 0.873 346 G HN 1.964 nan 8.290 nan 0.000 0.562 347 G N -1.902 106.860 108.800 -0.062 0.000 2.324 347 G HA2 0.628 4.582 3.960 -0.010 0.000 0.293 347 G HA3 0.628 4.582 3.960 -0.010 0.000 0.293 347 G C -1.430 173.465 174.900 -0.008 0.000 1.297 347 G CA 0.227 45.299 45.100 -0.046 0.000 0.853 347 G HN 2.000 nan 8.290 nan 0.000 0.535 348 I N -0.432 120.132 120.570 -0.011 0.000 2.842 348 I HA 0.533 4.697 4.170 -0.010 0.000 0.297 348 I C -0.486 175.564 176.117 -0.112 0.000 1.380 348 I CA -0.994 60.314 61.300 0.013 0.000 1.018 348 I CB 2.166 40.194 38.000 0.045 0.000 1.311 348 I HN 0.711 nan 8.210 nan 0.000 0.439 349 K N 4.347 124.510 120.400 -0.395 0.000 2.298 349 K HA 0.545 4.860 4.320 -0.010 0.000 0.280 349 K C -0.409 176.142 176.600 -0.082 0.000 1.032 349 K CA -0.110 55.959 56.287 -0.365 0.000 0.958 349 K CB 1.070 33.108 32.500 -0.770 0.000 0.978 349 K HN 0.751 nan 8.250 nan 0.000 0.472 350 G N 1.870 110.687 108.800 0.029 0.000 2.461 350 G HA2 0.502 4.456 3.960 -0.010 0.000 0.323 350 G HA3 0.502 4.456 3.960 -0.010 0.000 0.323 350 G C -0.408 174.616 174.900 0.206 0.000 1.229 350 G CA -0.933 44.240 45.100 0.122 0.000 0.941 350 G HN 0.744 nan 8.290 nan 0.000 0.477 351 G N -0.604 108.329 108.800 0.221 0.000 2.527 351 G HA2 0.531 4.486 3.960 -0.010 0.000 0.248 351 G HA3 0.531 4.486 3.960 -0.010 0.000 0.248 351 G C -1.190 173.907 174.900 0.329 0.000 1.231 351 G CA -0.184 45.059 45.100 0.238 0.000 0.838 351 G HN 0.908 nan 8.290 nan 0.000 0.570 352 F N 1.259 121.250 119.950 0.069 0.000 2.651 352 F HA 0.523 5.044 4.527 -0.010 0.000 0.327 352 F C -1.567 174.182 175.800 -0.085 0.000 1.133 352 F CA -1.129 56.836 58.000 -0.059 0.000 1.076 352 F CB 1.110 40.117 39.000 0.012 0.000 1.315 352 F HN 0.642 nan 8.300 nan 0.000 0.499 353 V N 6.062 125.601 119.914 -0.625 0.000 3.048 353 V HA 0.505 4.619 4.120 -0.010 0.000 0.303 353 V C -1.464 174.279 176.094 -0.586 0.000 1.214 353 V CA -0.493 61.475 62.300 -0.554 0.000 0.984 353 V CB 2.328 34.072 31.823 -0.132 0.000 1.054 353 V HN 0.844 nan 8.190 nan 0.000 0.430 354 H N 4.082 122.987 119.070 -0.275 0.000 2.487 354 H HA 0.396 4.947 4.556 -0.010 0.000 0.333 354 H C -0.614 174.772 175.328 0.098 0.000 1.114 354 H CA -0.315 55.691 56.048 -0.070 0.000 1.310 354 H CB 1.824 31.541 29.762 -0.076 0.000 1.462 354 H HN 0.638 nan 8.280 nan 0.000 0.516 355 Q N 3.159 123.161 119.800 0.336 0.000 2.425 355 Q HA 0.239 4.573 4.340 -0.010 0.000 0.254 355 Q C -0.765 175.382 176.000 0.245 0.000 1.032 355 Q CA -0.724 55.264 55.803 0.309 0.000 0.798 355 Q CB 0.563 29.603 28.738 0.504 0.000 1.210 355 Q HN 0.532 nan 8.270 nan 0.000 0.491 356 R N 3.887 124.488 120.500 0.169 0.000 2.196 356 R HA 0.371 4.706 4.340 -0.010 0.000 0.340 356 R C -0.348 176.015 176.300 0.105 0.000 1.043 356 R CA 0.235 56.409 56.100 0.123 0.000 0.883 356 R CB 0.776 31.123 30.300 0.079 0.000 1.078 356 R HN 0.522 nan 8.270 nan 0.000 0.462 357 M N 0.674 120.339 119.600 0.108 0.000 2.762 357 M HA 0.361 4.835 4.480 -0.010 0.000 0.306 357 M C 1.211 177.545 176.300 0.055 0.000 1.223 357 M CA -0.596 54.754 55.300 0.082 0.000 0.896 357 M CB 1.608 34.266 32.600 0.096 0.000 1.684 357 M HN 0.625 nan 8.290 nan 0.000 0.491 358 A N 0.399 123.242 122.820 0.038 0.000 1.978 358 A HA -0.091 4.224 4.320 -0.010 0.000 0.220 358 A C 1.242 178.840 177.584 0.024 0.000 1.170 358 A CA 2.102 54.154 52.037 0.024 0.000 0.636 358 A CB -0.537 18.472 19.000 0.015 0.000 0.810 358 A HN 0.841 nan 8.150 nan 0.000 0.448 359 S N -2.484 113.235 115.700 0.030 0.000 2.745 359 S HA 0.493 4.957 4.470 -0.010 0.000 0.232 359 S C -0.549 174.075 174.600 0.039 0.000 0.804 359 S CA -0.164 58.053 58.200 0.028 0.000 1.071 359 S CB -0.150 63.060 63.200 0.017 0.000 1.480 359 S HN 0.534 nan 8.310 nan 0.000 0.467 360 K N 0.619 121.055 120.400 0.061 0.000 2.600 360 K HA 0.510 4.824 4.320 -0.010 0.000 0.262 360 K C -2.426 174.257 176.600 0.139 0.000 0.935 360 K CA -0.613 55.729 56.287 0.092 0.000 0.866 360 K CB 1.617 34.162 32.500 0.076 0.000 1.354 360 K HN 0.285 nan 8.250 nan 0.000 0.419 361 I N 2.227 122.896 120.570 0.166 0.000 2.433 361 I HA 0.557 4.721 4.170 -0.010 0.000 0.292 361 I C -0.440 175.811 176.117 0.222 0.000 1.001 361 I CA -0.070 61.342 61.300 0.186 0.000 1.119 361 I CB 1.847 39.935 38.000 0.147 0.000 1.289 361 I HN 0.633 nan 8.210 nan 0.000 0.438 362 G N 6.995 115.935 108.800 0.233 0.000 2.343 362 G HA2 0.567 4.521 3.960 -0.010 0.000 0.319 362 G HA3 0.567 4.521 3.960 -0.010 0.000 0.319 362 G C -0.787 174.065 174.900 -0.080 0.000 1.126 362 G CA -0.731 44.354 45.100 -0.025 0.000 0.889 362 G HN 0.617 nan 8.290 nan 0.000 0.457 363 R N 1.389 121.694 120.500 -0.324 0.000 2.343 363 R HA 0.321 4.655 4.340 -0.010 0.000 0.320 363 R C -1.381 174.568 176.300 -0.585 0.000 0.956 363 R CA -0.552 55.383 56.100 -0.274 0.000 0.836 363 R CB 1.922 32.214 30.300 -0.014 0.000 1.151 363 R HN 0.543 nan 8.270 nan 0.000 0.450 364 W N 3.030 124.033 121.300 -0.493 0.000 2.478 364 W HA 0.406 5.060 4.660 -0.009 0.000 0.318 364 W C -0.471 175.781 176.519 -0.445 0.000 1.062 364 W CA -0.262 56.826 57.345 -0.429 0.000 1.210 364 W CB 0.855 30.041 29.460 -0.457 0.000 1.325 364 W HN 0.448 nan 8.180 nan 0.000 0.496 365 Y N 0.950 121.378 120.300 0.213 0.000 2.576 365 Y HA 0.637 5.181 4.550 -0.010 0.000 0.346 365 Y C 0.231 176.232 175.900 0.168 0.000 1.018 365 Y CA -1.399 56.821 58.100 0.200 0.000 1.050 365 Y CB 2.169 40.693 38.460 0.106 0.000 1.280 365 Y HN 0.296 nan 8.280 nan 0.000 0.474 366 S N 1.361 117.247 115.700 0.310 0.000 2.536 366 S HA 0.940 5.405 4.470 -0.010 0.000 0.287 366 S C -1.085 173.623 174.600 0.181 0.000 1.101 366 S CA -1.094 57.239 58.200 0.222 0.000 0.950 366 S CB 2.357 65.633 63.200 0.127 0.000 1.056 366 S HN 0.829 nan 8.310 nan 0.000 0.481 367 R N -0.092 120.511 120.500 0.172 0.000 2.707 367 R HA 0.630 4.964 4.340 -0.010 0.000 0.272 367 R C -0.918 175.445 176.300 0.106 0.000 1.011 367 R CA -0.725 55.432 56.100 0.095 0.000 0.893 367 R CB 0.576 30.874 30.300 -0.003 0.000 1.233 367 R HN 0.460 nan 8.270 nan 0.000 0.464 368 T N 2.705 117.300 114.554 0.068 0.000 2.923 368 T HA -0.045 4.299 4.350 -0.010 0.000 0.309 368 T C 1.384 176.119 174.700 0.058 0.000 1.059 368 T CA 0.260 62.392 62.100 0.052 0.000 1.133 368 T CB 0.256 69.133 68.868 0.016 0.000 1.053 368 T HN 0.482 nan 8.240 nan 0.000 0.530 369 M N 1.879 121.510 119.600 0.052 0.000 2.200 369 M HA 0.041 4.515 4.480 -0.010 0.000 0.265 369 M C 1.550 177.869 176.300 0.032 0.000 1.066 369 M CA 0.770 56.100 55.300 0.050 0.000 1.127 369 M CB -1.116 31.507 32.600 0.039 0.000 1.379 369 M HN 0.527 nan 8.290 nan 0.000 0.420 370 S N 1.007 116.718 115.700 0.018 0.000 2.548 370 S HA 0.095 4.559 4.470 -0.010 0.000 0.277 370 S C 1.087 175.686 174.600 -0.002 0.000 1.315 370 S CA -0.220 57.983 58.200 0.005 0.000 1.050 370 S CB 0.890 64.086 63.200 -0.006 0.000 0.918 370 S HN 0.269 nan 8.310 nan 0.000 0.497 371 K N 2.683 123.082 120.400 -0.001 0.000 2.365 371 K HA -0.012 4.302 4.320 -0.010 0.000 0.199 371 K C 1.173 177.763 176.600 -0.016 0.000 1.045 371 K CA 1.229 57.514 56.287 -0.003 0.000 0.962 371 K CB 0.040 32.544 32.500 0.005 0.000 0.759 371 K HN 0.580 nan 8.250 nan 0.000 0.469 372 T N -0.205 114.333 114.554 -0.026 0.000 3.028 372 T HA 0.109 4.453 4.350 -0.010 0.000 0.250 372 T C 0.189 174.852 174.700 -0.062 0.000 0.979 372 T CA 0.164 62.241 62.100 -0.039 0.000 1.004 372 T CB 0.564 69.414 68.868 -0.029 0.000 1.120 372 T HN 0.016 nan 8.240 nan 0.000 0.482 373 K N 1.191 121.553 120.400 -0.064 0.000 2.295 373 K HA 0.558 4.872 4.320 -0.010 0.000 0.239 373 K C -0.577 175.943 176.600 -0.134 0.000 0.991 373 K CA -0.876 55.352 56.287 -0.098 0.000 0.845 373 K CB 1.721 34.186 32.500 -0.060 0.000 1.197 373 K HN -0.111 nan 8.250 nan 0.000 0.441 374 R N 1.627 121.978 120.500 -0.250 0.000 4.164 374 R HA 0.193 4.527 4.340 -0.010 0.000 0.195 374 R C -0.521 175.711 176.300 -0.114 0.000 1.712 374 R CA 0.079 55.970 56.100 -0.348 0.000 1.457 374 R CB -0.097 29.585 30.300 -1.029 0.000 1.387 374 R HN 0.233 nan 8.270 nan 0.000 0.785 375 M N 0.682 120.267 119.600 -0.025 0.000 2.327 375 M HA 0.372 4.846 4.480 -0.010 0.000 0.298 375 M C 0.359 176.686 176.300 0.045 0.000 1.065 375 M CA -0.619 54.706 55.300 0.042 0.000 0.916 375 M CB 1.701 34.319 32.600 0.030 0.000 1.630 375 M HN 0.583 nan 8.290 nan 0.000 0.442 376 G N 2.819 111.657 108.800 0.064 0.000 2.846 376 G HA2 -0.005 3.949 3.960 -0.010 0.000 0.660 376 G HA3 -0.005 3.949 3.960 -0.010 0.000 0.660 376 G C -1.211 173.724 174.900 0.058 0.000 1.464 376 G CA -0.673 44.458 45.100 0.052 0.000 0.891 376 G HN 0.706 nan 8.290 nan 0.000 0.552 377 M N 0.875 120.499 119.600 0.039 0.000 2.234 377 M HA 0.622 5.096 4.480 -0.010 0.000 0.267 377 M C 0.098 176.397 176.300 -0.001 0.000 1.022 377 M CA 0.316 55.638 55.300 0.037 0.000 0.993 377 M CB 1.621 34.240 32.600 0.031 0.000 1.836 377 M HN 1.708 nan 8.290 nan 0.000 0.479 378 G N 3.119 111.951 108.800 0.054 0.000 2.389 378 G HA2 0.643 4.598 3.960 -0.010 0.000 0.328 378 G HA3 0.643 4.598 3.960 -0.010 0.000 0.328 378 G C -1.842 173.078 174.900 0.034 0.000 1.133 378 G CA -0.590 44.515 45.100 0.007 0.000 0.891 378 G HN 0.739 nan 8.290 nan 0.000 0.485 379 L N 0.821 121.973 121.223 -0.118 0.000 2.322 379 L HA 0.770 5.104 4.340 -0.010 0.000 0.279 379 L C -1.330 175.450 176.870 -0.150 0.000 1.036 379 L CA -0.875 53.936 54.840 -0.048 0.000 0.807 379 L CB 1.143 43.133 42.059 -0.116 0.000 1.226 379 L HN 0.522 nan 8.230 nan 0.000 0.433 380 Y N 2.963 123.283 120.300 0.034 0.000 2.545 380 Y HA 0.745 5.289 4.550 -0.010 0.000 0.348 380 Y C -0.593 175.218 175.900 -0.148 0.000 1.002 380 Y CA -0.840 57.249 58.100 -0.019 0.000 1.039 380 Y CB 2.357 40.827 38.460 0.018 0.000 1.271 380 Y HN 0.422 nan 8.280 nan 0.000 0.467 381 V N 0.444 120.237 119.914 -0.202 0.000 2.925 381 V HA 0.761 4.875 4.120 -0.010 0.000 0.311 381 V C -1.246 174.590 176.094 -0.429 0.000 1.104 381 V CA -1.182 60.721 62.300 -0.662 0.000 0.954 381 V CB 1.911 32.939 31.823 -1.325 0.000 1.022 381 V HN 0.630 nan 8.190 nan 0.000 0.427 382 K N 1.883 121.968 120.400 -0.525 0.000 2.535 382 K HA 0.611 4.925 4.320 -0.010 0.000 0.250 382 K C -1.975 174.298 176.600 -0.545 0.000 0.948 382 K CA -0.466 55.613 56.287 -0.347 0.000 0.796 382 K CB 1.501 33.946 32.500 -0.092 0.000 1.216 382 K HN 0.651 nan 8.250 nan 0.000 0.432 383 Y N 3.584 123.826 120.300 -0.096 0.000 2.313 383 Y HA 0.274 4.818 4.550 -0.010 0.000 0.332 383 Y C 0.641 176.529 175.900 -0.020 0.000 1.071 383 Y CA 0.070 58.140 58.100 -0.051 0.000 1.169 383 Y CB 0.795 39.230 38.460 -0.041 0.000 1.192 383 Y HN 0.807 nan 8.280 nan 0.000 0.487 384 D N 0.636 121.110 120.400 0.123 0.000 3.301 384 D HA -0.227 4.407 4.640 -0.010 0.000 0.217 384 D C 0.798 177.114 176.300 0.026 0.000 1.548 384 D CA 1.667 55.713 54.000 0.076 0.000 1.118 384 D CB -0.887 39.961 40.800 0.080 0.000 0.684 384 D HN 1.072 nan 8.370 nan 0.000 0.821 385 G N 0.571 109.377 108.800 0.011 0.000 2.598 385 G HA2 0.017 3.971 3.960 -0.010 0.000 0.244 385 G HA3 0.017 3.971 3.960 -0.010 0.000 0.244 385 G C -0.927 173.944 174.900 -0.048 0.000 1.302 385 G CA 0.810 45.899 45.100 -0.018 0.000 0.903 385 G HN 0.971 nan 8.290 nan 0.000 0.575 386 D N -0.151 120.199 120.400 -0.083 0.000 2.478 386 D HA 0.531 5.165 4.640 -0.010 0.000 0.240 386 D C -1.528 174.649 176.300 -0.204 0.000 1.364 386 D CA -1.521 52.392 54.000 -0.145 0.000 0.987 386 D CB 1.632 42.387 40.800 -0.076 0.000 1.328 386 D HN 0.026 nan 8.370 nan 0.000 0.584 387 P HA -0.059 nan 4.420 nan 0.000 0.221 387 P C 1.201 178.350 177.300 -0.253 0.000 1.145 387 P CA 0.685 63.480 63.100 -0.509 0.000 0.795 387 P CB 0.118 31.106 31.700 -1.186 0.000 0.775 388 W N 0.228 121.364 121.300 -0.273 0.000 2.467 388 W HA 0.023 4.677 4.660 -0.010 0.000 0.275 388 W C 1.789 178.252 176.519 -0.094 0.000 1.239 388 W CA 1.942 59.206 57.345 -0.135 0.000 1.266 388 W CB -1.828 27.602 29.460 -0.051 0.000 1.112 388 W HN 0.156 nan 8.180 nan 0.000 0.576 389 T N -4.235 110.396 114.554 0.127 0.000 3.040 389 T HA 0.100 4.444 4.350 -0.010 0.000 0.266 389 T C -0.086 174.621 174.700 0.011 0.000 1.005 389 T CA -0.211 61.928 62.100 0.066 0.000 0.906 389 T CB 0.095 69.004 68.868 0.068 0.000 1.082 389 T HN -0.330 nan 8.240 nan 0.000 0.531 390 D N 2.919 123.304 120.400 -0.025 0.000 2.339 390 D HA 0.302 4.936 4.640 -0.010 0.000 0.241 390 D C 1.163 177.431 176.300 -0.053 0.000 1.183 390 D CA -0.022 53.949 54.000 -0.047 0.000 0.859 390 D CB 1.717 42.472 40.800 -0.075 0.000 1.067 390 D HN 0.420 nan 8.370 nan 0.000 0.484 391 S N 1.057 116.734 115.700 -0.038 0.000 2.501 391 S HA -0.078 4.386 4.470 -0.010 0.000 0.220 391 S C 0.659 175.222 174.600 -0.061 0.000 0.997 391 S CA -0.402 57.776 58.200 -0.038 0.000 0.919 391 S CB -0.036 63.152 63.200 -0.020 0.000 0.778 391 S HN 0.518 nan 8.310 nan 0.000 0.523 392 D N 2.378 122.740 120.400 -0.062 0.000 2.361 392 D HA 0.366 5.000 4.640 -0.010 0.000 0.239 392 D C 0.257 176.498 176.300 -0.098 0.000 1.200 392 D CA -0.210 53.750 54.000 -0.067 0.000 0.915 392 D CB 0.728 41.499 40.800 -0.047 0.000 1.170 392 D HN 0.257 nan 8.370 nan 0.000 0.444 393 A N 0.746 123.512 122.820 -0.091 0.000 2.407 393 A HA 0.338 4.652 4.320 -0.010 0.000 0.248 393 A C 0.088 177.623 177.584 -0.080 0.000 1.082 393 A CA -0.625 51.348 52.037 -0.107 0.000 0.785 393 A CB 0.098 19.056 19.000 -0.071 0.000 1.020 393 A HN 0.451 nan 8.150 nan 0.000 0.489 394 L N 1.062 122.228 121.223 -0.095 0.000 2.452 394 L HA 0.412 4.746 4.340 -0.010 0.000 0.267 394 L C 1.026 177.978 176.870 0.136 0.000 1.188 394 L CA 0.277 55.115 54.840 -0.002 0.000 0.821 394 L CB 0.478 42.523 42.059 -0.024 0.000 1.102 394 L HN 0.769 nan 8.230 nan 0.000 0.470 395 A N 3.871 126.736 122.820 0.075 0.000 2.354 395 A HA 0.356 4.670 4.320 -0.010 0.000 0.281 395 A C -0.142 177.413 177.584 -0.049 0.000 1.174 395 A CA -0.455 51.599 52.037 0.030 0.000 0.828 395 A CB -0.150 18.837 19.000 -0.022 0.000 1.099 395 A HN 0.741 nan 8.150 nan 0.000 0.516 396 L N 3.688 124.810 121.223 -0.169 0.000 2.477 396 L HA 0.181 4.515 4.340 -0.010 0.000 0.272 396 L C 1.330 178.006 176.870 -0.323 0.000 1.157 396 L CA 0.515 55.001 54.840 -0.590 0.000 0.889 396 L CB 1.022 42.836 42.059 -0.409 0.000 1.158 396 L HN 0.833 nan 8.230 nan 0.000 0.473 397 S N 3.226 118.730 115.700 -0.326 0.000 2.497 397 S HA 0.460 4.924 4.470 -0.010 0.000 0.221 397 S C 0.455 175.028 174.600 -0.045 0.000 1.037 397 S CA 0.323 58.472 58.200 -0.084 0.000 0.920 397 S CB 0.237 63.477 63.200 0.066 0.000 0.800 397 S HN 0.972 nan 8.310 nan 0.000 0.505 398 G N -0.058 108.665 108.800 -0.129 0.000 2.328 398 G HA2 0.404 4.358 3.960 -0.010 0.000 0.295 398 G HA3 0.404 4.358 3.960 -0.010 0.000 0.295 398 G C -1.891 172.943 174.900 -0.110 0.000 1.413 398 G CA -0.423 44.633 45.100 -0.073 0.000 0.817 398 G HN 0.300 nan 8.290 nan 0.000 0.546 399 V N 1.860 121.740 119.914 -0.056 0.000 2.368 399 V HA 0.291 4.405 4.120 -0.010 0.000 0.266 399 V C 1.186 177.231 176.094 -0.081 0.000 1.045 399 V CA -0.051 62.214 62.300 -0.059 0.000 0.899 399 V CB 0.961 32.776 31.823 -0.014 0.000 1.006 399 V HN 0.780 nan 8.190 nan 0.000 0.470 400 M N 4.009 123.491 119.600 -0.196 0.000 2.325 400 M HA 0.138 4.612 4.480 -0.010 0.000 0.265 400 M C 0.074 176.320 176.300 -0.091 0.000 1.094 400 M CA 1.242 56.310 55.300 -0.386 0.000 1.161 400 M CB 0.424 32.556 32.600 -0.781 0.000 1.358 400 M HN 0.433 nan 8.290 nan 0.000 0.446 401 V N 0.809 120.695 119.914 -0.047 0.000 2.577 401 V HA 0.256 4.370 4.120 -0.010 0.000 0.303 401 V C -0.009 176.093 176.094 0.013 0.000 1.042 401 V CA -1.109 61.200 62.300 0.015 0.000 0.872 401 V CB 1.624 33.475 31.823 0.047 0.000 0.998 401 V HN 0.383 nan 8.190 nan 0.000 0.423 402 S N 4.549 120.255 115.700 0.011 0.000 2.600 402 S HA 0.221 4.685 4.470 -0.010 0.000 0.265 402 S C 1.143 175.756 174.600 0.022 0.000 1.325 402 S CA -0.069 58.138 58.200 0.011 0.000 1.002 402 S CB 0.722 63.922 63.200 0.001 0.000 0.921 402 S HN 0.736 nan 8.310 nan 0.000 0.554 403 M N 0.772 120.385 119.600 0.021 0.000 2.267 403 M HA -0.045 4.429 4.480 -0.010 0.000 0.263 403 M C 1.301 177.618 176.300 0.028 0.000 1.063 403 M CA 1.741 57.056 55.300 0.025 0.000 1.090 403 M CB -0.811 31.801 32.600 0.020 0.000 1.392 403 M HN 0.819 nan 8.290 nan 0.000 0.422 404 E N 0.363 120.577 120.200 0.024 0.000 2.502 404 E HA 0.070 4.414 4.350 -0.010 0.000 0.194 404 E C -0.159 176.461 176.600 0.033 0.000 1.062 404 E CA 0.328 56.742 56.400 0.025 0.000 0.867 404 E CB 0.075 29.784 29.700 0.015 0.000 0.888 404 E HN 0.456 nan 8.360 nan 0.000 0.510 405 E N 0.767 120.992 120.200 0.041 0.000 2.227 405 E HA 0.270 4.614 4.350 -0.010 0.000 0.268 405 E C -2.495 174.160 176.600 0.092 0.000 0.907 405 E CA -2.612 53.820 56.400 0.053 0.000 0.786 405 E CB 1.432 31.155 29.700 0.039 0.000 1.191 405 E HN -0.092 nan 8.360 nan 0.000 0.411 406 P HA 0.099 nan 4.420 nan 0.000 0.267 406 P C -0.312 177.152 177.300 0.273 0.000 1.205 406 P CA -0.164 63.082 63.100 0.243 0.000 0.765 406 P CB 0.525 32.333 31.700 0.179 0.000 0.828 407 G N 2.496 111.488 108.800 0.320 0.000 2.814 407 G HA2 0.418 4.373 3.960 -0.010 0.000 0.300 407 G HA3 0.418 4.373 3.960 -0.010 0.000 0.300 407 G C -0.904 174.188 174.900 0.320 0.000 1.406 407 G CA -0.423 44.839 45.100 0.270 0.000 1.041 407 G HN 0.356 nan 8.290 nan 0.000 0.532 408 W N 0.950 122.316 121.300 0.110 0.000 2.754 408 W HA 0.511 5.168 4.660 -0.005 0.000 0.644 408 W C 0.196 176.915 176.519 0.332 0.000 2.068 408 W CA -0.629 56.819 57.345 0.171 0.000 0.953 408 W CB -0.455 29.045 29.460 0.067 0.000 3.251 408 W HN 0.303 nan 8.180 nan 0.000 0.680 409 Y N 1.660 122.215 120.300 0.424 0.000 2.457 409 Y HA 0.297 4.842 4.550 -0.008 0.000 0.341 409 Y C 0.755 176.868 175.900 0.356 0.000 1.240 409 Y CA -0.904 57.402 58.100 0.344 0.000 1.437 409 Y CB -0.061 38.618 38.460 0.365 0.000 1.328 409 Y HN 0.041 nan 8.280 nan 0.000 0.588 410 S N 2.576 118.539 115.700 0.438 0.000 2.618 410 S HA 0.904 5.369 4.470 -0.010 0.000 0.277 410 S C -1.277 173.560 174.600 0.395 0.000 1.138 410 S CA -0.904 57.501 58.200 0.341 0.000 0.844 410 S CB 2.310 65.616 63.200 0.176 0.000 1.127 410 S HN 0.496 nan 8.310 nan 0.000 0.474 411 F N -1.762 118.363 119.950 0.291 0.000 2.654 411 F HA 0.897 5.418 4.527 -0.010 0.000 0.308 411 F C -0.196 175.804 175.800 0.334 0.000 1.108 411 F CA -0.927 57.248 58.000 0.292 0.000 0.957 411 F CB 0.880 40.076 39.000 0.327 0.000 1.309 411 F HN 0.897 nan 8.300 nan 0.000 0.446 412 G N 0.849 109.896 108.800 0.412 0.000 2.434 412 G HA2 0.724 4.678 3.960 -0.010 0.000 0.330 412 G HA3 0.724 4.678 3.960 -0.010 0.000 0.330 412 G C -1.686 173.562 174.900 0.579 0.000 1.155 412 G CA -0.848 44.438 45.100 0.311 0.000 0.917 412 G HN 1.086 nan 8.290 nan 0.000 0.493 413 F N -1.530 118.569 119.950 0.249 0.000 2.745 413 F HA 0.819 5.340 4.527 -0.009 0.000 0.316 413 F C -1.026 174.870 175.800 0.160 0.000 1.155 413 F CA -1.408 56.747 58.000 0.258 0.000 0.937 413 F CB 1.981 41.207 39.000 0.377 0.000 1.361 413 F HN 0.481 nan 8.300 nan 0.000 0.472 414 E N 1.410 121.743 120.200 0.223 0.000 2.218 414 E HA 0.556 4.900 4.350 -0.010 0.000 0.263 414 E C -1.395 175.303 176.600 0.165 0.000 0.879 414 E CA -0.610 55.827 56.400 0.061 0.000 0.762 414 E CB 1.860 31.630 29.700 0.115 0.000 1.166 414 E HN 0.617 nan 8.360 nan 0.000 0.415 415 I N 3.479 124.085 120.570 0.060 0.000 2.428 415 I HA 0.210 4.374 4.170 -0.010 0.000 0.289 415 I C 0.064 176.213 176.117 0.052 0.000 1.019 415 I CA -0.442 60.924 61.300 0.109 0.000 1.351 415 I CB 1.014 39.058 38.000 0.074 0.000 1.412 415 I HN 0.273 nan 8.210 nan 0.000 0.513 416 K N 4.474 124.909 120.400 0.059 0.000 2.263 416 K HA 0.190 4.504 4.320 -0.010 0.000 0.282 416 K C -0.494 176.115 176.600 0.015 0.000 1.089 416 K CA -0.545 55.761 56.287 0.030 0.000 0.907 416 K CB 0.628 33.142 32.500 0.025 0.000 1.148 416 K HN 0.419 nan 8.250 nan 0.000 0.470 417 D N 1.688 122.090 120.400 0.002 0.000 2.414 417 D HA 0.041 4.675 4.640 -0.010 0.000 0.259 417 D C 1.052 177.351 176.300 -0.002 0.000 1.269 417 D CA -0.130 53.867 54.000 -0.005 0.000 1.028 417 D CB 0.898 41.689 40.800 -0.015 0.000 1.093 417 D HN 0.145 nan 8.370 nan 0.000 0.545 418 K N 0.307 120.704 120.400 -0.005 0.000 2.057 418 K HA -0.091 4.224 4.320 -0.010 0.000 0.207 418 K C 1.155 177.754 176.600 -0.003 0.000 1.049 418 K CA 1.464 57.748 56.287 -0.004 0.000 0.931 418 K CB -0.081 32.415 32.500 -0.006 0.000 0.714 418 K HN 0.414 nan 8.250 nan 0.000 0.440 419 K N -0.832 119.566 120.400 -0.004 0.000 2.477 419 K HA 0.123 4.437 4.320 -0.010 0.000 0.208 419 K C 0.264 176.863 176.600 -0.002 0.000 1.117 419 K CA 0.029 56.314 56.287 -0.003 0.000 1.039 419 K CB 0.952 33.449 32.500 -0.006 0.000 0.937 419 K HN 0.240 nan 8.250 nan 0.000 0.570 420 c N -1.138 117.461 118.600 -0.002 0.000 3.320 420 c HA 0.571 5.135 4.570 -0.010 0.000 0.335 420 c C -1.873 172.216 174.090 -0.002 0.000 1.430 420 c CA -1.253 55.075 56.329 -0.001 0.000 1.271 420 c CB 1.422 43.929 42.510 -0.005 0.000 1.609 420 c HN 0.007 nan 8.230 nan 0.000 0.457 421 D N 0.818 121.217 120.400 -0.001 0.000 2.278 421 D HA 0.584 5.218 4.640 -0.010 0.000 0.245 421 D C -0.635 175.642 176.300 -0.039 0.000 1.052 421 D CA -0.181 53.817 54.000 -0.003 0.000 0.834 421 D CB 2.061 42.874 40.800 0.022 0.000 1.194 421 D HN 0.553 nan 8.370 nan 0.000 0.481 422 V N 4.413 124.284 119.914 -0.071 0.000 2.364 422 V HA 0.326 4.440 4.120 -0.010 0.000 0.272 422 V C -2.074 173.881 176.094 -0.232 0.000 1.036 422 V CA -1.486 60.719 62.300 -0.159 0.000 0.880 422 V CB 1.243 32.962 31.823 -0.174 0.000 0.991 422 V HN 0.396 nan 8.190 nan 0.000 0.460 423 P HA 0.407 nan 4.420 nan 0.000 0.279 423 P C -0.858 176.104 177.300 -0.562 0.000 1.239 423 P CA -0.267 62.649 63.100 -0.307 0.000 0.789 423 P CB 1.163 32.764 31.700 -0.165 0.000 0.933 424 c N 3.112 121.382 118.600 -0.549 0.000 3.090 424 c HA 0.594 5.158 4.570 -0.010 0.000 0.305 424 c C -0.337 173.607 174.090 -0.245 0.000 1.292 424 c CA -0.543 55.438 56.329 -0.581 0.000 1.482 424 c CB 1.766 43.593 42.510 -1.138 0.000 1.897 424 c HN 0.440 nan 8.230 nan 0.000 0.469 425 I N 1.987 122.589 120.570 0.052 0.000 2.433 425 I HA 0.571 4.735 4.170 -0.010 0.000 0.292 425 I C 0.542 176.643 176.117 -0.027 0.000 1.001 425 I CA 0.294 61.604 61.300 0.017 0.000 1.119 425 I CB 1.260 39.293 38.000 0.054 0.000 1.289 425 I HN 0.909 nan 8.210 nan 0.000 0.438 426 G N 6.360 114.849 108.800 -0.519 0.000 2.400 426 G HA2 0.782 4.736 3.960 -0.010 0.000 0.333 426 G HA3 0.782 4.736 3.960 -0.010 0.000 0.333 426 G C -0.890 173.670 174.900 -0.566 0.000 1.143 426 G CA -0.411 44.247 45.100 -0.736 0.000 0.914 426 G HN 0.458 nan 8.290 nan 0.000 0.480 427 I N 0.678 121.246 120.570 -0.004 0.000 2.447 427 I HA 0.254 4.418 4.170 -0.010 0.000 0.287 427 I C 0.009 176.306 176.117 0.301 0.000 1.023 427 I CA -0.671 60.732 61.300 0.172 0.000 1.083 427 I CB 2.440 40.530 38.000 0.150 0.000 1.245 427 I HN 0.516 nan 8.210 nan 0.000 0.434 428 E N 7.694 128.128 120.200 0.390 0.000 2.217 428 E HA 0.287 4.632 4.350 -0.010 0.000 0.279 428 E C -1.015 175.699 176.600 0.190 0.000 1.068 428 E CA -0.358 56.227 56.400 0.308 0.000 0.882 428 E CB 0.751 30.660 29.700 0.349 0.000 1.039 428 E HN 0.553 nan 8.360 nan 0.000 0.418 429 M N 5.183 124.808 119.600 0.041 0.000 2.131 429 M HA 0.213 4.687 4.480 -0.010 0.000 0.345 429 M C -0.834 175.199 176.300 -0.446 0.000 1.060 429 M CA -0.738 54.510 55.300 -0.086 0.000 1.011 429 M CB 1.473 34.049 32.600 -0.041 0.000 1.328 429 M HN 0.221 nan 8.290 nan 0.000 0.396 430 V N 2.511 121.993 119.914 -0.719 0.000 2.555 430 V HA 0.011 4.125 4.120 -0.010 0.000 0.286 430 V C 0.078 175.610 176.094 -0.936 0.000 1.044 430 V CA -0.174 61.461 62.300 -1.107 0.000 1.026 430 V CB 0.248 30.815 31.823 -2.093 0.000 0.981 430 V HN 0.636 nan 8.190 nan 0.000 0.480 431 H N 2.813 121.554 119.070 -0.549 0.000 3.004 431 H HA 0.306 4.859 4.556 -0.006 0.000 0.267 431 H C -0.407 174.540 175.328 -0.635 0.000 1.165 431 H CA -0.262 55.489 56.048 -0.496 0.000 1.450 431 H CB 0.134 29.632 29.762 -0.440 0.000 1.488 431 H HN 0.567 nan 8.280 nan 0.000 0.478 432 D N 2.570 122.765 120.400 -0.342 0.000 2.441 432 D HA 0.240 4.874 4.640 -0.010 0.000 0.231 432 D C 0.631 176.866 176.300 -0.108 0.000 1.073 432 D CA -0.673 53.234 54.000 -0.155 0.000 0.850 432 D CB 0.829 41.666 40.800 0.061 0.000 1.062 432 D HN 0.720 nan 8.370 nan 0.000 0.524 433 G N 2.059 110.755 108.800 -0.174 0.000 3.863 433 G HA2 0.545 4.499 3.960 -0.010 0.000 0.290 433 G HA3 0.545 4.499 3.960 -0.010 0.000 0.290 433 G C 0.685 175.519 174.900 -0.110 0.000 1.018 433 G CA 0.067 45.066 45.100 -0.169 0.000 0.824 433 G HN 0.867 nan 8.290 nan 0.000 0.507 434 G N 0.968 109.734 108.800 -0.057 0.000 2.728 434 G HA2 -0.174 3.780 3.960 -0.010 0.000 0.294 434 G HA3 -0.174 3.780 3.960 -0.010 0.000 0.294 434 G C 0.768 175.613 174.900 -0.091 0.000 1.342 434 G CA 0.097 45.163 45.100 -0.058 0.000 0.866 434 G HN 0.817 nan 8.290 nan 0.000 0.534 435 K N -0.572 119.780 120.400 -0.079 0.000 2.366 435 K HA 0.138 4.452 4.320 -0.010 0.000 0.198 435 K C 1.198 177.776 176.600 -0.036 0.000 1.044 435 K CA 1.847 58.087 56.287 -0.079 0.000 0.973 435 K CB 0.157 32.618 32.500 -0.065 0.000 0.767 435 K HN 0.398 nan 8.250 nan 0.000 0.475 436 E N 1.420 121.603 120.200 -0.027 0.000 2.465 436 E HA 0.053 4.397 4.350 -0.010 0.000 0.191 436 E C -0.118 176.497 176.600 0.024 0.000 1.053 436 E CA 0.286 56.691 56.400 0.009 0.000 0.869 436 E CB 0.582 30.286 29.700 0.008 0.000 0.977 436 E HN 0.374 nan 8.360 nan 0.000 0.483 437 T N -0.199 114.328 114.554 -0.045 0.000 2.883 437 T HA 0.360 4.704 4.350 -0.010 0.000 0.284 437 T C 0.347 174.951 174.700 -0.159 0.000 1.041 437 T CA -1.102 60.926 62.100 -0.120 0.000 1.007 437 T CB 1.056 69.695 68.868 -0.382 0.000 1.220 437 T HN 0.185 nan 8.240 nan 0.000 0.552 438 W N 0.954 122.000 121.300 -0.424 0.000 2.137 438 W HA 0.372 5.036 4.660 0.006 0.000 0.344 438 W C -0.450 175.946 176.519 -0.204 0.000 1.286 438 W CA -0.272 56.777 57.345 -0.494 0.000 1.240 438 W CB -0.223 28.613 29.460 -1.040 0.000 1.141 438 W HN 0.647 nan 8.180 nan 0.000 0.579 439 H N 1.609 120.681 119.070 0.004 0.000 3.078 439 H HA 0.339 4.888 4.556 -0.010 0.000 0.319 439 H C -1.238 174.115 175.328 0.043 0.000 0.995 439 H CA 0.001 55.985 56.048 -0.107 0.000 1.417 439 H CB 1.795 31.487 29.762 -0.117 0.000 1.598 439 H HN 0.514 nan 8.280 nan 0.000 0.515 440 S N 2.744 118.352 115.700 -0.152 0.000 2.819 440 S HA 0.880 5.344 4.470 -0.010 0.000 0.299 440 S C -1.647 172.893 174.600 -0.100 0.000 1.192 440 S CA -0.004 58.179 58.200 -0.028 0.000 0.847 440 S CB 1.819 65.034 63.200 0.026 0.000 1.224 440 S HN 0.798 nan 8.310 nan 0.000 0.537 441 A N 0.357 123.228 122.820 0.084 0.000 2.520 441 A HA 0.859 5.174 4.320 -0.010 0.000 0.298 441 A C -0.496 177.183 177.584 0.159 0.000 1.051 441 A CA -0.102 51.891 52.037 -0.074 0.000 0.690 441 A CB 1.068 19.978 19.000 -0.149 0.000 1.281 441 A HN 1.330 nan 8.150 nan 0.000 0.402 442 A N 0.635 123.482 122.820 0.044 0.000 2.271 442 A HA 0.823 5.137 4.320 -0.010 0.000 0.288 442 A C 0.159 177.835 177.584 0.154 0.000 1.094 442 A CA -0.203 51.935 52.037 0.168 0.000 0.828 442 A CB 0.403 19.497 19.000 0.156 0.000 1.091 442 A HN 0.990 nan 8.150 nan 0.000 0.493 443 T N 1.028 115.704 114.554 0.202 0.000 2.840 443 T HA 0.611 4.955 4.350 -0.010 0.000 0.287 443 T C -0.253 174.541 174.700 0.158 0.000 0.991 443 T CA 0.124 62.358 62.100 0.225 0.000 0.964 443 T CB 1.302 70.323 68.868 0.255 0.000 0.954 443 T HN 1.076 nan 8.240 nan 0.000 0.438 444 A N 3.516 126.445 122.820 0.181 0.000 2.312 444 A HA 0.875 5.189 4.320 -0.010 0.000 0.326 444 A C -0.635 177.075 177.584 0.210 0.000 1.172 444 A CA -0.636 51.510 52.037 0.183 0.000 0.821 444 A CB 0.264 19.407 19.000 0.238 0.000 1.166 444 A HN 0.781 nan 8.150 nan 0.000 0.493 445 I N 1.318 121.988 120.570 0.166 0.000 2.466 445 I HA 0.391 4.555 4.170 -0.010 0.000 0.289 445 I C -1.267 174.891 176.117 0.068 0.000 1.026 445 I CA 0.026 61.440 61.300 0.190 0.000 1.078 445 I CB 1.652 39.766 38.000 0.189 0.000 1.249 445 I HN 0.612 nan 8.210 nan 0.000 0.429 446 Y N 4.248 124.596 120.300 0.080 0.000 2.376 446 Y HA 0.663 5.207 4.550 -0.010 0.000 0.340 446 Y C -0.282 175.591 175.900 -0.044 0.000 0.965 446 Y CA -0.477 57.672 58.100 0.080 0.000 1.078 446 Y CB 1.986 40.559 38.460 0.188 0.000 1.193 446 Y HN 0.502 nan 8.280 nan 0.000 0.452 447 c N 3.171 121.645 118.600 -0.211 0.000 2.802 447 c HA 0.459 5.023 4.570 -0.010 0.000 0.307 447 c C -0.395 172.990 174.090 -1.176 0.000 1.222 447 c CA -1.202 54.687 56.329 -0.733 0.000 1.580 447 c CB 1.685 43.922 42.510 -0.454 0.000 2.119 447 c HN 0.780 nan 8.230 nan 0.000 0.479 448 L N 3.733 123.914 121.223 -1.736 0.000 2.559 448 L HA 0.426 4.760 4.340 -0.010 0.000 0.274 448 L C -0.072 176.500 176.870 -0.496 0.000 1.205 448 L CA 1.339 55.510 54.840 -1.115 0.000 0.907 448 L CB 0.004 41.577 42.059 -0.811 0.000 1.153 448 L HN 0.822 nan 8.230 nan 0.000 0.490 449 M N 4.719 124.150 119.600 -0.281 0.000 2.331 449 M HA 0.601 5.075 4.480 -0.010 0.000 0.249 449 M C -0.032 176.229 176.300 -0.066 0.000 1.010 449 M CA -0.107 55.102 55.300 -0.152 0.000 0.939 449 M CB 0.880 33.391 32.600 -0.150 0.000 2.126 449 M HN 0.882 nan 8.290 nan 0.000 0.472 450 G N 2.420 111.196 108.800 -0.039 0.000 2.562 450 G HA2 -0.120 3.834 3.960 -0.010 0.000 0.250 450 G HA3 -0.120 3.834 3.960 -0.010 0.000 0.250 450 G C -0.691 174.226 174.900 0.028 0.000 1.269 450 G CA -0.052 45.045 45.100 -0.005 0.000 0.919 450 G HN 1.056 nan 8.290 nan 0.000 0.574 451 S N -0.429 115.293 115.700 0.037 0.000 2.677 451 S HA 0.907 5.371 4.470 -0.010 0.000 0.304 451 S C 0.913 175.552 174.600 0.066 0.000 1.108 451 S CA 1.018 59.252 58.200 0.057 0.000 0.944 451 S CB 1.213 64.436 63.200 0.037 0.000 1.127 451 S HN 2.737 nan 8.310 nan 0.000 0.511 452 G N 1.076 109.923 108.800 0.078 0.000 2.662 452 G HA2 -0.130 3.824 3.960 -0.010 0.000 0.236 452 G HA3 -0.130 3.824 3.960 -0.010 0.000 0.236 452 G C -0.832 174.129 174.900 0.102 0.000 1.212 452 G CA -0.184 44.959 45.100 0.073 0.000 0.968 452 G HN 0.736 nan 8.290 nan 0.000 0.576 453 Q N -0.556 119.301 119.800 0.095 0.000 2.389 453 Q HA 0.630 4.964 4.340 -0.010 0.000 0.277 453 Q C -0.686 175.387 176.000 0.121 0.000 1.082 453 Q CA -0.917 54.950 55.803 0.106 0.000 0.810 453 Q CB 2.476 31.260 28.738 0.076 0.000 1.374 453 Q HN 0.849 nan 8.270 nan 0.000 0.422 454 L N 3.627 124.939 121.223 0.147 0.000 2.462 454 L HA -0.037 4.297 4.340 -0.010 0.000 0.272 454 L C -0.116 176.856 176.870 0.171 0.000 1.166 454 L CA -0.076 54.873 54.840 0.182 0.000 0.880 454 L CB 0.366 42.537 42.059 0.187 0.000 1.142 454 L HN 0.727 nan 8.230 nan 0.000 0.473 455 L N 5.262 126.603 121.223 0.197 0.000 2.425 455 L HA 0.274 4.608 4.340 -0.010 0.000 0.215 455 L C -0.277 176.795 176.870 0.337 0.000 1.065 455 L CA 0.708 55.654 54.840 0.177 0.000 0.842 455 L CB -0.268 41.828 42.059 0.062 0.000 1.033 455 L HN 0.601 nan 8.230 nan 0.000 0.474 456 W N 0.726 122.107 121.300 0.135 0.000 3.127 456 W HA 0.324 4.978 4.660 -0.009 0.000 0.330 456 W C -0.501 176.146 176.519 0.213 0.000 1.187 456 W CA -1.655 55.767 57.345 0.128 0.000 1.198 456 W CB 1.173 30.683 29.460 0.083 0.000 1.408 456 W HN 0.028 nan 8.180 nan 0.000 0.529 457 D N 0.573 121.060 120.400 0.144 0.000 2.437 457 D HA 0.553 5.188 4.640 -0.010 0.000 0.259 457 D C -0.848 175.462 176.300 0.015 0.000 1.118 457 D CA -0.270 53.793 54.000 0.105 0.000 1.017 457 D CB 1.714 42.511 40.800 -0.004 0.000 1.120 457 D HN 0.092 nan 8.370 nan 0.000 0.541 458 T N -0.074 114.529 114.554 0.082 0.000 2.824 458 T HA 0.473 4.817 4.350 -0.010 0.000 0.282 458 T C -0.133 174.569 174.700 0.003 0.000 0.993 458 T CA -0.737 61.396 62.100 0.055 0.000 0.967 458 T CB 1.354 70.339 68.868 0.195 0.000 0.960 458 T HN 0.472 nan 8.240 nan 0.000 0.441 459 V N 0.918 120.807 119.914 -0.042 0.000 2.815 459 V HA 0.732 4.846 4.120 -0.010 0.000 0.314 459 V C 1.187 177.287 176.094 0.011 0.000 1.064 459 V CA -0.403 61.883 62.300 -0.024 0.000 0.952 459 V CB 1.423 33.208 31.823 -0.063 0.000 1.020 459 V HN 0.927 nan 8.190 nan 0.000 0.439 460 T N -1.025 113.555 114.554 0.044 0.000 2.978 460 T HA 0.246 4.590 4.350 -0.010 0.000 0.262 460 T C 1.656 176.395 174.700 0.066 0.000 1.063 460 T CA 1.469 63.624 62.100 0.093 0.000 1.140 460 T CB -0.386 68.604 68.868 0.203 0.000 0.886 460 T HN 2.586 nan 8.240 nan 0.000 0.470 461 G N 0.673 109.495 108.800 0.037 0.000 2.155 461 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.257 461 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.257 461 G C 0.072 174.973 174.900 0.001 0.000 0.983 461 G CA 0.156 45.257 45.100 0.002 0.000 0.676 461 G HN 0.773 nan 8.290 nan 0.000 0.528 462 V N 1.215 121.155 119.914 0.044 0.000 2.432 462 V HA 0.450 4.564 4.120 -0.010 0.000 0.275 462 V C 0.080 176.192 176.094 0.030 0.000 1.043 462 V CA -0.566 61.741 62.300 0.011 0.000 0.925 462 V CB 1.786 33.563 31.823 -0.078 0.000 0.985 462 V HN 0.336 nan 8.190 nan 0.000 0.466 463 D N 4.950 125.362 120.400 0.021 0.000 2.359 463 D HA 0.274 4.908 4.640 -0.010 0.000 0.230 463 D C 0.850 177.188 176.300 0.064 0.000 1.118 463 D CA -0.287 53.731 54.000 0.029 0.000 0.844 463 D CB 1.403 42.215 40.800 0.021 0.000 1.059 463 D HN 0.484 nan 8.370 nan 0.000 0.493 464 M N 2.536 122.157 119.600 0.035 0.000 2.630 464 M HA -0.026 4.448 4.480 -0.010 0.000 0.254 464 M C 1.681 178.039 176.300 0.097 0.000 1.092 464 M CA 0.354 55.685 55.300 0.052 0.000 1.087 464 M CB 0.165 32.595 32.600 -0.283 0.000 1.453 464 M HN 0.416 nan 8.290 nan 0.000 0.509 465 A N 0.494 123.352 122.820 0.063 0.000 2.167 465 A HA 0.197 4.512 4.320 -0.010 0.000 0.214 465 A C 1.151 178.794 177.584 0.098 0.000 1.151 465 A CA 0.339 52.417 52.037 0.070 0.000 0.735 465 A CB -0.172 18.850 19.000 0.036 0.000 0.802 465 A HN 0.360 nan 8.150 nan 0.000 0.467 466 L N 0.000 121.286 121.223 0.105 0.000 2.949 466 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 466 L CA 0.000 54.886 54.840 0.077 0.000 0.813 466 L CB 0.000 42.086 42.059 0.045 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502