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 1vcj_1_A DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc QGSTFQKALL ISPHRFGEIK GNSAPLIIRE PFVAcGPKEc DATA SEQUENCE RHFALTHYAA QPGGYYNGTR KDRNKLRHLV SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGRE WTYIGVDGPD NDALVKIKYG EAYTDTYHSY AHNILRTQES DATA SEQUENCE AcNcIGGDcY LMITDGSASG ISKCRFLKIR EGRIIKEILP TGRVEHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTKTYLDTPR DATA SEQUENCE PDDGSIAGPc ESNGDKWLGG IKGGFVHQRM ASKIGRWYSR TMSKTNRMGM DATA SEQUENCE ELYVRYDGDP WTDSDALTLS GVMVSIEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKDT 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 0.000 177.134 177.300 -0.277 0.000 1.155 78 P CA 0.000 63.001 63.100 -0.165 0.000 0.800 78 P CB 0.000 31.619 31.700 -0.135 0.000 0.726 79 E N 1.497 121.581 120.200 -0.193 0.000 2.222 79 E HA 0.271 4.621 4.350 0.001 0.000 0.272 79 E C -0.864 175.679 176.600 -0.095 0.000 0.982 79 E CA -0.554 55.719 56.400 -0.212 0.000 0.842 79 E CB 1.131 30.793 29.700 -0.063 0.000 1.144 79 E HN 0.416 nan 8.360 nan 0.000 0.397 80 W N 1.554 122.867 121.300 0.023 0.000 2.170 80 W HA 0.054 4.715 4.660 0.001 0.000 0.342 80 W C 0.689 177.164 176.519 -0.073 0.000 1.294 80 W CA -0.492 56.816 57.345 -0.062 0.000 1.246 80 W CB 0.573 29.949 29.460 -0.139 0.000 1.156 80 W HN 0.282 nan 8.180 nan 0.000 0.572 81 T N 2.313 116.955 114.554 0.146 0.000 2.897 81 T HA 0.236 4.586 4.350 0.001 0.000 0.294 81 T C -1.064 173.486 174.700 -0.250 0.000 1.004 81 T CA 0.196 62.309 62.100 0.022 0.000 1.106 81 T CB 0.239 69.126 68.868 0.032 0.000 0.949 81 T HN 0.150 nan 8.240 nan 0.000 0.520 82 Y N 2.020 122.294 120.300 -0.044 0.000 2.534 82 Y HA 0.398 4.949 4.550 0.001 0.000 0.345 82 Y C -2.167 173.618 175.900 -0.192 0.000 1.031 82 Y CA -2.458 55.545 58.100 -0.161 0.000 1.022 82 Y CB 1.835 40.230 38.460 -0.109 0.000 1.292 82 Y HN 0.441 nan 8.280 nan 0.000 0.459 83 P HA 0.332 nan 4.420 nan 0.000 0.275 83 P C -0.946 176.339 177.300 -0.024 0.000 1.227 83 P CA -0.243 62.783 63.100 -0.123 0.000 0.781 83 P CB 1.351 32.912 31.700 -0.232 0.000 0.906 84 R N 1.119 121.624 120.500 0.008 0.000 3.006 84 R HA 0.587 4.928 4.340 0.001 0.000 0.235 84 R C 0.076 176.388 176.300 0.019 0.000 1.362 84 R CA -1.158 54.949 56.100 0.012 0.000 1.067 84 R CB 0.324 30.634 30.300 0.017 0.000 1.396 84 R HN 0.331 nan 8.270 nan 0.000 0.504 85 L N 1.051 122.286 121.223 0.019 0.000 2.439 85 L HA 0.160 4.501 4.340 0.001 0.000 0.269 85 L C 0.103 176.994 176.870 0.035 0.000 1.179 85 L CA 0.053 54.912 54.840 0.031 0.000 0.828 85 L CB 1.043 43.119 42.059 0.027 0.000 1.106 85 L HN 0.637 nan 8.230 nan 0.000 0.467 86 S N 0.590 116.322 115.700 0.052 0.000 2.584 86 S HA 0.096 4.567 4.470 0.001 0.000 0.270 86 S C 0.029 174.647 174.600 0.029 0.000 1.346 86 S CA -0.920 57.306 58.200 0.043 0.000 1.018 86 S CB 0.653 63.900 63.200 0.079 0.000 0.899 86 S HN 0.583 nan 8.310 nan 0.000 0.542 87 c N 2.554 121.155 118.600 0.001 0.000 2.656 87 c HA 0.263 4.834 4.570 0.001 0.000 0.391 87 c C 0.925 175.021 174.090 0.011 0.000 1.300 87 c CA -0.674 55.653 56.329 -0.005 0.000 2.302 87 c CB -0.160 42.332 42.510 -0.031 0.000 2.655 87 c HN 0.654 nan 8.230 nan 0.000 0.656 88 Q N 0.486 120.296 119.800 0.016 0.000 2.299 88 Q HA 0.618 4.959 4.340 0.001 0.000 0.246 88 Q C 0.253 176.271 176.000 0.031 0.000 0.935 88 Q CA 0.688 56.513 55.803 0.036 0.000 0.887 88 Q CB 1.406 30.163 28.738 0.032 0.000 1.223 88 Q HN 1.095 nan 8.270 nan 0.000 0.439 89 G N -0.386 108.456 108.800 0.070 0.000 2.325 89 G HA2 0.298 4.259 3.960 0.001 0.000 0.297 89 G HA3 0.298 4.259 3.960 0.001 0.000 0.297 89 G C -0.833 174.171 174.900 0.173 0.000 1.448 89 G CA 0.009 45.154 45.100 0.075 0.000 0.838 89 G HN 0.548 nan 8.290 nan 0.000 0.579 90 S N -1.744 114.081 115.700 0.209 0.000 2.993 90 S HA 0.593 5.064 4.470 0.001 0.000 0.257 90 S C 0.208 175.074 174.600 0.445 0.000 0.997 90 S CA 0.656 59.065 58.200 0.348 0.000 1.191 90 S CB 0.930 64.261 63.200 0.218 0.000 1.143 90 S HN 1.224 nan 8.310 nan 0.000 0.655 91 T N 0.928 115.671 114.554 0.315 0.000 2.853 91 T HA 0.679 5.030 4.350 0.001 0.000 0.311 91 T C -2.164 172.664 174.700 0.214 0.000 1.307 91 T CA -0.374 61.915 62.100 0.315 0.000 1.019 91 T CB 0.996 69.997 68.868 0.223 0.000 1.264 91 T HN 0.092 nan 8.240 nan 0.000 0.497 92 F N 2.523 122.392 119.950 -0.134 0.000 2.450 92 F HA 0.682 5.209 4.527 0.001 0.000 0.332 92 F C 0.595 176.430 175.800 0.058 0.000 1.093 92 F CA -0.599 57.317 58.000 -0.140 0.000 1.003 92 F CB 1.833 40.699 39.000 -0.224 0.000 1.151 92 F HN 0.323 nan 8.300 nan 0.000 0.474 93 Q N 1.008 120.952 119.800 0.239 0.000 2.484 93 Q HA 0.266 4.607 4.340 0.001 0.000 0.285 93 Q C -0.943 175.183 176.000 0.210 0.000 1.097 93 Q CA -1.212 54.748 55.803 0.261 0.000 0.802 93 Q CB 2.581 31.380 28.738 0.102 0.000 1.444 93 Q HN 0.528 nan 8.270 nan 0.000 0.429 94 K N 0.564 121.014 120.400 0.084 0.000 2.402 94 K HA 0.258 4.579 4.320 0.001 0.000 0.285 94 K C 0.158 176.594 176.600 -0.273 0.000 1.054 94 K CA 0.365 56.371 56.287 -0.468 0.000 1.001 94 K CB 0.411 32.826 32.500 -0.141 0.000 0.946 94 K HN 0.693 nan 8.250 nan 0.000 0.473 95 A N 4.899 127.507 122.820 -0.353 0.000 1.919 95 A HA 0.198 4.519 4.320 0.001 0.000 0.211 95 A C -0.136 177.379 177.584 -0.115 0.000 1.310 95 A CA 0.265 52.202 52.037 -0.168 0.000 0.651 95 A CB 0.141 19.063 19.000 -0.130 0.000 0.996 95 A HN 0.605 nan 8.150 nan 0.000 0.479 96 L N -1.140 120.010 121.223 -0.122 0.000 2.472 96 L HA 0.702 5.042 4.340 0.001 0.000 0.260 96 L C -1.751 175.084 176.870 -0.059 0.000 0.963 96 L CA -0.571 54.232 54.840 -0.062 0.000 0.829 96 L CB 2.172 44.216 42.059 -0.025 0.000 1.348 96 L HN 0.325 nan 8.230 nan 0.000 0.408 97 L N 5.311 126.517 121.223 -0.027 0.000 2.333 97 L HA 0.684 5.025 4.340 0.001 0.000 0.280 97 L C -1.447 175.439 176.870 0.027 0.000 1.004 97 L CA -0.209 54.630 54.840 -0.002 0.000 0.820 97 L CB 1.557 43.616 42.059 0.001 0.000 1.247 97 L HN 0.485 nan 8.230 nan 0.000 0.416 98 I N 4.398 124.996 120.570 0.046 0.000 2.412 98 I HA 0.248 4.419 4.170 0.001 0.000 0.279 98 I C 0.065 176.257 176.117 0.125 0.000 1.063 98 I CA 0.019 61.373 61.300 0.089 0.000 1.193 98 I CB 0.855 38.914 38.000 0.098 0.000 1.370 98 I HN 0.675 nan 8.210 nan 0.000 0.479 99 S N 8.235 123.995 115.700 0.100 0.000 2.457 99 S HA 0.384 4.855 4.470 0.001 0.000 0.216 99 S C -1.367 173.255 174.600 0.036 0.000 1.392 99 S CA -1.350 56.906 58.200 0.093 0.000 1.102 99 S CB 0.542 63.761 63.200 0.033 0.000 1.114 99 S HN 0.288 nan 8.310 nan 0.000 0.484 100 P HA -0.112 nan 4.420 nan 0.000 0.219 100 P C 0.692 177.836 177.300 -0.259 0.000 1.146 100 P CA 1.150 64.215 63.100 -0.058 0.000 0.808 100 P CB -0.026 31.558 31.700 -0.194 0.000 0.779 101 H N -1.469 117.547 119.070 -0.089 0.000 2.533 101 H HA 0.207 4.764 4.556 0.001 0.000 0.271 101 H C 1.533 176.667 175.328 -0.324 0.000 1.000 101 H CA 0.228 56.128 56.048 -0.246 0.000 1.149 101 H CB 0.139 29.688 29.762 -0.356 0.000 1.375 101 H HN 0.020 nan 8.280 nan 0.000 0.582 102 R N 0.178 120.419 120.500 -0.433 0.000 2.323 102 R HA 0.019 4.360 4.340 0.001 0.000 0.198 102 R C 0.208 176.019 176.300 -0.814 0.000 0.988 102 R CA 0.297 56.010 56.100 -0.646 0.000 1.041 102 R CB -0.131 29.628 30.300 -0.902 0.000 0.926 102 R HN 0.317 nan 8.270 nan 0.000 0.476 103 F N -2.414 117.478 119.950 -0.096 0.000 2.772 103 F HA 0.298 4.826 4.527 0.001 0.000 0.316 103 F C 1.664 177.387 175.800 -0.129 0.000 1.114 103 F CA -0.381 57.557 58.000 -0.102 0.000 1.191 103 F CB 0.917 39.852 39.000 -0.108 0.000 1.065 103 F HN -0.103 nan 8.300 nan 0.000 0.534 104 G N -0.015 108.745 108.800 -0.066 0.000 3.284 104 G HA2 0.099 4.060 3.960 0.001 0.000 0.236 104 G HA3 0.099 4.060 3.960 0.001 0.000 0.236 104 G C 0.144 174.986 174.900 -0.096 0.000 1.158 104 G CA -0.203 44.825 45.100 -0.120 0.000 0.774 104 G HN 0.178 nan 8.290 nan 0.000 0.545 105 E N -0.293 119.881 120.200 -0.044 0.000 2.459 105 E HA 0.092 4.443 4.350 0.001 0.000 0.264 105 E C 1.174 177.774 176.600 -0.001 0.000 1.055 105 E CA -0.121 56.270 56.400 -0.015 0.000 0.957 105 E CB 1.278 30.979 29.700 0.002 0.000 0.952 105 E HN 0.098 nan 8.360 nan 0.000 0.448 106 I N 1.541 122.121 120.570 0.016 0.000 2.454 106 I HA -0.282 3.889 4.170 0.001 0.000 0.254 106 I C 1.722 177.848 176.117 0.015 0.000 1.156 106 I CA 1.320 62.634 61.300 0.023 0.000 1.433 106 I CB -0.072 37.950 38.000 0.037 0.000 1.082 106 I HN 0.451 nan 8.210 nan 0.000 0.432 107 K N 0.402 120.812 120.400 0.015 0.000 2.167 107 K HA 0.043 4.364 4.320 0.001 0.000 0.203 107 K C 1.322 177.930 176.600 0.014 0.000 1.052 107 K CA 0.573 56.869 56.287 0.014 0.000 0.956 107 K CB -0.265 32.244 32.500 0.015 0.000 0.735 107 K HN 0.331 nan 8.250 nan 0.000 0.451 108 G N 0.856 109.668 108.800 0.019 0.000 0.000 108 G HA2 -0.043 3.918 3.960 0.001 0.000 0.000 108 G HA3 -0.043 3.918 3.960 0.001 0.000 0.000 108 G C 0.103 175.011 174.900 0.012 0.000 0.000 108 G CA -0.395 44.721 45.100 0.027 0.000 0.000 108 G HN 0.168 nan 8.290 nan 0.000 0.000 109 N N -0.602 118.101 118.700 0.006 0.000 2.351 109 N HA 0.200 4.941 4.740 0.001 0.000 0.254 109 N C -0.282 175.213 175.510 -0.025 0.000 1.241 109 N CA -0.130 52.914 53.050 -0.011 0.000 0.883 109 N CB 1.045 39.522 38.487 -0.018 0.000 1.202 109 N HN 0.229 nan 8.380 nan 0.000 0.512 110 S N -0.077 115.613 115.700 -0.017 0.000 2.718 110 S HA 0.739 5.210 4.470 0.001 0.000 0.300 110 S C 0.144 174.723 174.600 -0.036 0.000 1.117 110 S CA -0.633 57.544 58.200 -0.038 0.000 1.002 110 S CB 2.142 65.322 63.200 -0.033 0.000 1.092 110 S HN 0.226 nan 8.310 nan 0.000 0.542 111 A N 2.438 125.226 122.820 -0.053 0.000 3.297 111 A HA 0.476 4.797 4.320 0.001 0.000 0.304 111 A C -2.838 174.702 177.584 -0.074 0.000 0.963 111 A CA -1.356 50.654 52.037 -0.046 0.000 0.935 111 A CB -0.056 18.928 19.000 -0.027 0.000 1.093 111 A HN 0.455 nan 8.150 nan 0.000 0.480 112 P HA 0.234 nan 4.420 nan 0.000 0.271 112 P C -0.139 177.072 177.300 -0.148 0.000 1.216 112 P CA 0.204 63.179 63.100 -0.208 0.000 0.771 112 P CB 0.929 32.377 31.700 -0.420 0.000 0.864 113 L N 3.545 124.704 121.223 -0.106 0.000 2.439 113 L HA 0.223 4.564 4.340 0.001 0.000 0.269 113 L C 1.119 178.049 176.870 0.100 0.000 1.179 113 L CA -0.464 54.369 54.840 -0.011 0.000 0.828 113 L CB 0.001 42.015 42.059 -0.076 0.000 1.106 113 L HN 0.262 nan 8.230 nan 0.000 0.467 114 I N 4.579 125.264 120.570 0.192 0.000 2.379 114 I HA 0.209 4.380 4.170 0.001 0.000 0.290 114 I C 0.193 176.457 176.117 0.245 0.000 1.063 114 I CA 0.179 61.647 61.300 0.279 0.000 1.351 114 I CB 0.156 38.341 38.000 0.308 0.000 1.410 114 I HN 0.485 nan 8.210 nan 0.000 0.505 115 I N 4.485 125.185 120.570 0.217 0.000 3.239 115 I HA 0.762 4.933 4.170 0.001 0.000 0.314 115 I C -0.697 175.494 176.117 0.124 0.000 1.126 115 I CA -0.998 60.381 61.300 0.132 0.000 0.973 115 I CB 2.445 40.460 38.000 0.025 0.000 1.252 115 I HN 0.388 nan 8.210 nan 0.000 0.463 116 R N 0.981 121.531 120.500 0.083 0.000 2.712 116 R HA 0.266 4.607 4.340 0.001 0.000 0.272 116 R C -1.334 175.014 176.300 0.081 0.000 1.032 116 R CA -0.747 55.388 56.100 0.058 0.000 0.874 116 R CB 1.752 32.114 30.300 0.104 0.000 1.256 116 R HN 0.899 nan 8.270 nan 0.000 0.468 117 E N -0.017 120.235 120.200 0.085 0.000 2.320 117 E HA -0.151 4.200 4.350 0.001 0.000 0.234 117 E C -2.450 174.304 176.600 0.257 0.000 1.183 117 E CA 0.545 57.071 56.400 0.210 0.000 0.713 117 E CB -0.967 28.877 29.700 0.240 0.000 1.226 117 E HN 0.299 nan 8.360 nan 0.000 0.382 118 P HA 0.338 nan 4.420 nan 0.000 0.274 118 P C -0.362 176.916 177.300 -0.036 0.000 1.231 118 P CA -0.134 63.038 63.100 0.120 0.000 0.790 118 P CB 0.470 32.310 31.700 0.233 0.000 0.951 119 F N -1.066 118.659 119.950 -0.375 0.000 2.693 119 F HA 0.639 5.167 4.527 0.001 0.000 0.309 119 F C -1.914 173.648 175.800 -0.397 0.000 1.129 119 F CA -1.360 56.007 58.000 -1.056 0.000 0.948 119 F CB 0.760 39.314 39.000 -0.742 0.000 1.315 119 F HN 0.024 nan 8.300 nan 0.000 0.447 120 V N 1.896 121.662 119.914 -0.247 0.000 2.555 120 V HA 0.919 5.040 4.120 0.001 0.000 0.302 120 V C -0.343 175.763 176.094 0.020 0.000 1.038 120 V CA -0.413 61.743 62.300 -0.240 0.000 0.887 120 V CB 1.266 32.547 31.823 -0.905 0.000 0.991 120 V HN 1.242 nan 8.190 nan 0.000 0.434 121 A N 3.296 126.255 122.820 0.231 0.000 2.414 121 A HA 0.809 5.130 4.320 0.001 0.000 0.306 121 A C -0.892 177.020 177.584 0.548 0.000 1.054 121 A CA -0.408 51.907 52.037 0.464 0.000 0.724 121 A CB 1.591 20.957 19.000 0.611 0.000 1.267 121 A HN 0.830 nan 8.150 nan 0.000 0.418 122 c N 1.201 120.068 118.600 0.446 0.000 2.455 122 c HA 0.849 5.420 4.570 0.001 0.000 0.320 122 c C 1.134 175.268 174.090 0.073 0.000 1.226 122 c CA -0.238 56.282 56.329 0.318 0.000 1.569 122 c CB 1.094 43.771 42.510 0.279 0.000 2.200 122 c HN 1.160 nan 8.230 nan 0.000 0.491 123 G N 1.991 110.714 108.800 -0.130 0.000 2.568 123 G HA2 0.515 4.476 3.960 0.001 0.000 0.293 123 G HA3 0.515 4.476 3.960 0.001 0.000 0.293 123 G C -1.848 172.880 174.900 -0.288 0.000 1.347 123 G CA -0.672 44.068 45.100 -0.600 0.000 1.039 123 G HN 0.461 nan 8.290 nan 0.000 0.523 124 P HA 0.052 nan 4.420 nan 0.000 0.223 124 P C 1.168 178.416 177.300 -0.087 0.000 1.151 124 P CA 1.231 64.258 63.100 -0.122 0.000 0.787 124 P CB 0.330 31.979 31.700 -0.086 0.000 0.788 125 K N -1.504 118.825 120.400 -0.119 0.000 2.435 125 K HA 0.163 4.484 4.320 0.001 0.000 0.199 125 K C 0.399 176.992 176.600 -0.012 0.000 1.153 125 K CA 0.059 56.315 56.287 -0.053 0.000 0.974 125 K CB 0.990 33.459 32.500 -0.051 0.000 0.997 125 K HN -0.079 nan 8.250 nan 0.000 0.547 126 E N -0.361 119.840 120.200 0.001 0.000 2.390 126 E HA 0.288 4.639 4.350 0.001 0.000 0.277 126 E C -1.466 175.219 176.600 0.142 0.000 0.939 126 E CA -0.848 55.594 56.400 0.070 0.000 0.769 126 E CB 1.850 31.608 29.700 0.096 0.000 1.251 126 E HN 0.084 nan 8.360 nan 0.000 0.450 127 c N 1.852 120.538 118.600 0.144 0.000 2.399 127 c HA 0.675 5.246 4.570 0.001 0.000 0.348 127 c C -0.376 173.794 174.090 0.134 0.000 1.183 127 c CA -0.517 55.923 56.329 0.186 0.000 2.023 127 c CB 0.747 43.337 42.510 0.134 0.000 2.361 127 c HN 0.589 nan 8.230 nan 0.000 0.521 128 R N 0.533 121.110 120.500 0.130 0.000 2.621 128 R HA 0.324 4.665 4.340 0.001 0.000 0.284 128 R C -0.967 175.255 176.300 -0.130 0.000 0.998 128 R CA -0.521 55.514 56.100 -0.109 0.000 0.895 128 R CB 1.472 31.529 30.300 -0.405 0.000 1.195 128 R HN 0.859 nan 8.270 nan 0.000 0.450 129 H N 3.593 122.450 119.070 -0.355 0.000 2.820 129 H HA 0.238 4.795 4.556 0.001 0.000 0.278 129 H C -0.760 174.273 175.328 -0.492 0.000 1.142 129 H CA -0.395 55.457 56.048 -0.327 0.000 1.346 129 H CB 0.231 29.858 29.762 -0.224 0.000 1.438 129 H HN 0.311 nan 8.280 nan 0.000 0.473 130 F N 2.770 122.392 119.950 -0.547 0.000 2.380 130 F HA 0.600 5.128 4.527 0.002 0.000 0.321 130 F C 0.436 175.822 175.800 -0.690 0.000 1.103 130 F CA 0.047 57.594 58.000 -0.756 0.000 1.067 130 F CB 1.623 39.845 39.000 -1.297 0.000 1.265 130 F HN 0.610 nan 8.300 nan 0.000 0.517 131 A N 0.925 123.593 122.820 -0.253 0.000 2.544 131 A HA 0.659 4.980 4.320 0.001 0.000 0.291 131 A C -2.409 175.151 177.584 -0.040 0.000 1.055 131 A CA -0.669 51.283 52.037 -0.142 0.000 0.651 131 A CB 0.848 19.709 19.000 -0.232 0.000 1.296 131 A HN 0.450 nan 8.150 nan 0.000 0.431 132 L N 1.530 122.766 121.223 0.020 0.000 2.283 132 L HA 0.576 4.917 4.340 0.001 0.000 0.281 132 L C 0.739 177.601 176.870 -0.012 0.000 1.033 132 L CA 0.188 55.048 54.840 0.033 0.000 0.848 132 L CB 0.723 42.832 42.059 0.082 0.000 1.226 132 L HN 0.827 nan 8.230 nan 0.000 0.429 133 T N 1.173 115.711 114.554 -0.025 0.000 2.913 133 T HA 0.187 4.538 4.350 0.001 0.000 0.287 133 T C 0.790 175.541 174.700 0.085 0.000 1.008 133 T CA 0.012 62.118 62.100 0.011 0.000 1.067 133 T CB 0.374 69.189 68.868 -0.088 0.000 0.996 133 T HN 0.628 nan 8.240 nan 0.000 0.513 134 H N 2.575 121.762 119.070 0.194 0.000 2.538 134 H HA 0.247 4.804 4.556 0.001 0.000 0.286 134 H C -0.340 175.176 175.328 0.312 0.000 1.035 134 H CA -0.015 56.182 56.048 0.248 0.000 1.169 134 H CB -0.441 29.456 29.762 0.227 0.000 1.417 134 H HN 0.827 nan 8.280 nan 0.000 0.567 135 Y N -0.380 120.070 120.300 0.249 0.000 3.389 135 Y HA -0.310 4.241 4.550 0.001 0.000 0.213 135 Y C -0.348 175.634 175.900 0.137 0.000 1.272 135 Y CA 0.124 58.337 58.100 0.189 0.000 1.444 135 Y CB -1.301 37.216 38.460 0.094 0.000 1.445 135 Y HN 0.404 nan 8.280 nan 0.000 0.583 136 A N -0.062 122.930 122.820 0.286 0.000 2.606 136 A HA 0.985 5.306 4.320 0.001 0.000 0.293 136 A C -1.026 176.708 177.584 0.249 0.000 1.082 136 A CA -0.150 52.067 52.037 0.299 0.000 0.685 136 A CB 1.241 20.470 19.000 0.382 0.000 1.284 136 A HN 1.068 nan 8.150 nan 0.000 0.408 137 A N 0.171 123.139 122.820 0.246 0.000 2.435 137 A HA 0.863 5.184 4.320 0.001 0.000 0.296 137 A C -0.758 176.947 177.584 0.202 0.000 1.147 137 A CA -0.565 51.573 52.037 0.167 0.000 0.775 137 A CB 1.618 20.675 19.000 0.095 0.000 1.340 137 A HN 0.925 nan 8.150 nan 0.000 0.427 138 Q N 0.924 120.763 119.800 0.066 0.000 2.310 138 Q HA 0.463 4.804 4.340 0.001 0.000 0.270 138 Q C -2.833 173.132 176.000 -0.058 0.000 1.025 138 Q CA -2.060 53.728 55.803 -0.025 0.000 0.772 138 Q CB 2.632 31.108 28.738 -0.435 0.000 1.253 138 Q HN 0.547 nan 8.270 nan 0.000 0.450 139 P HA 0.395 nan 4.420 nan 0.000 0.274 139 P C -0.493 176.862 177.300 0.092 0.000 1.231 139 P CA 0.209 63.358 63.100 0.082 0.000 0.790 139 P CB 1.484 33.211 31.700 0.045 0.000 0.951 140 G N -0.319 108.521 108.800 0.067 0.000 2.554 140 G HA2 0.510 4.471 3.960 0.001 0.000 0.306 140 G HA3 0.510 4.471 3.960 0.001 0.000 0.306 140 G C -0.527 174.117 174.900 -0.428 0.000 1.320 140 G CA -0.220 44.837 45.100 -0.072 0.000 0.800 140 G HN 0.484 nan 8.290 nan 0.000 0.481 141 G N -1.352 107.165 108.800 -0.472 0.000 3.969 141 G HA2 0.422 4.383 3.960 0.001 0.000 0.291 141 G HA3 0.422 4.383 3.960 0.001 0.000 0.291 141 G C -0.491 173.958 174.900 -0.750 0.000 1.016 141 G CA 0.020 44.717 45.100 -0.672 0.000 0.819 141 G HN 0.359 nan 8.290 nan 0.000 0.493 142 Y N 0.095 120.280 120.300 -0.192 0.000 2.617 142 Y HA 0.308 4.859 4.550 0.001 0.000 0.328 142 Y C 1.036 177.033 175.900 0.161 0.000 0.946 142 Y CA -0.792 57.308 58.100 0.001 0.000 1.241 142 Y CB 0.064 38.571 38.460 0.078 0.000 1.226 142 Y HN 0.320 nan 8.280 nan 0.000 0.582 143 Y N -0.812 119.585 120.300 0.160 0.000 2.395 143 Y HA -0.102 4.449 4.550 0.001 0.000 0.293 143 Y C 1.137 177.082 175.900 0.075 0.000 1.123 143 Y CA -0.106 58.082 58.100 0.147 0.000 1.227 143 Y CB 0.149 38.711 38.460 0.171 0.000 1.012 143 Y HN 0.238 nan 8.280 nan 0.000 0.552 144 N N 0.250 119.072 118.700 0.204 0.000 2.440 144 N HA 0.098 4.839 4.740 0.001 0.000 0.265 144 N C 0.861 176.417 175.510 0.078 0.000 1.239 144 N CA 0.799 53.916 53.050 0.111 0.000 0.909 144 N CB 0.269 38.805 38.487 0.082 0.000 1.066 144 N HN 0.499 nan 8.380 nan 0.000 0.474 145 G N 1.839 110.648 108.800 0.015 0.000 2.175 145 G HA2 -0.313 3.648 3.960 0.001 0.000 0.244 145 G HA3 -0.313 3.648 3.960 0.001 0.000 0.244 145 G C 0.770 175.563 174.900 -0.179 0.000 0.982 145 G CA 0.542 45.627 45.100 -0.025 0.000 0.641 145 G HN 0.700 nan 8.290 nan 0.000 0.527 146 T N -2.183 112.210 114.554 -0.270 0.000 3.160 146 T HA 0.270 4.620 4.350 0.001 0.000 0.257 146 T C 1.701 176.127 174.700 -0.456 0.000 1.147 146 T CA 1.203 62.866 62.100 -0.727 0.000 1.064 146 T CB 0.226 68.948 68.868 -0.243 0.000 0.949 146 T HN 0.436 nan 8.240 nan 0.000 0.526 147 R N 1.165 121.494 120.500 -0.286 0.000 2.282 147 R HA 0.197 4.538 4.340 0.001 0.000 0.195 147 R C 0.806 177.021 176.300 -0.142 0.000 0.909 147 R CA -0.040 55.816 56.100 -0.406 0.000 1.039 147 R CB 0.274 30.261 30.300 -0.521 0.000 1.015 147 R HN 0.558 nan 8.270 nan 0.000 0.513 148 K N 0.309 120.692 120.400 -0.029 0.000 2.126 148 K HA 0.077 4.398 4.320 0.001 0.000 0.257 148 K C -0.427 176.304 176.600 0.219 0.000 1.007 148 K CA -0.243 56.080 56.287 0.060 0.000 0.928 148 K CB 1.032 33.554 32.500 0.036 0.000 1.013 148 K HN -0.108 nan 8.250 nan 0.000 0.473 149 D N 1.569 122.049 120.400 0.133 0.000 2.324 149 D HA -0.019 4.622 4.640 0.001 0.000 0.212 149 D C -0.023 176.309 176.300 0.054 0.000 0.984 149 D CA 0.558 54.640 54.000 0.135 0.000 0.885 149 D CB 0.329 41.195 40.800 0.111 0.000 0.996 149 D HN 0.473 nan 8.370 nan 0.000 0.505 150 R N 1.363 121.792 120.500 -0.118 0.000 2.494 150 R HA 0.527 4.868 4.340 0.001 0.000 0.305 150 R C -0.548 175.607 176.300 -0.242 0.000 0.959 150 R CA -0.663 55.187 56.100 -0.416 0.000 0.864 150 R CB 1.204 30.825 30.300 -1.131 0.000 1.159 150 R HN 0.062 nan 8.270 nan 0.000 0.446 151 N N -0.159 118.502 118.700 -0.066 0.000 3.356 151 N HA 0.071 4.812 4.740 0.001 0.000 0.246 151 N C -0.781 174.863 175.510 0.224 0.000 1.480 151 N CA -1.087 52.006 53.050 0.071 0.000 0.877 151 N CB 0.819 39.377 38.487 0.118 0.000 1.431 151 N HN 0.363 nan 8.380 nan 0.000 0.500 152 K N -0.495 120.004 120.400 0.164 0.000 2.487 152 K HA 0.239 4.559 4.320 0.001 0.000 0.192 152 K C 0.354 177.049 176.600 0.158 0.000 1.027 152 K CA 0.209 56.592 56.287 0.160 0.000 1.054 152 K CB -0.045 32.513 32.500 0.096 0.000 0.824 152 K HN 0.316 nan 8.250 nan 0.000 0.510 153 L N 0.475 121.812 121.223 0.191 0.000 2.470 153 L HA 0.125 4.466 4.340 0.001 0.000 0.219 153 L C 0.682 177.829 176.870 0.462 0.000 1.071 153 L CA 0.746 55.719 54.840 0.223 0.000 0.850 153 L CB -0.322 41.830 42.059 0.154 0.000 1.040 153 L HN 0.052 nan 8.230 nan 0.000 0.475 154 R N 0.214 120.929 120.500 0.357 0.000 2.638 154 R HA 0.089 4.430 4.340 0.001 0.000 0.268 154 R C -0.697 175.821 176.300 0.363 0.000 1.006 154 R CA 0.466 56.756 56.100 0.317 0.000 1.088 154 R CB 0.195 30.610 30.300 0.191 0.000 0.950 154 R HN 0.150 nan 8.270 nan 0.000 0.419 155 H N 0.185 119.367 119.070 0.187 0.000 2.930 155 H HA 0.248 4.805 4.556 0.001 0.000 0.371 155 H C -1.127 174.222 175.328 0.035 0.000 1.169 155 H CA -0.786 55.359 56.048 0.162 0.000 1.157 155 H CB 1.453 31.400 29.762 0.308 0.000 1.789 155 H HN 0.311 nan 8.280 nan 0.000 0.547 156 L N 3.941 125.248 121.223 0.140 0.000 2.313 156 L HA 0.498 4.839 4.340 0.001 0.000 0.282 156 L C -0.589 176.286 176.870 0.009 0.000 1.092 156 L CA -0.172 54.737 54.840 0.116 0.000 0.831 156 L CB -0.103 42.069 42.059 0.189 0.000 1.159 156 L HN 0.508 nan 8.230 nan 0.000 0.442 157 V N 2.001 121.821 119.914 -0.157 0.000 3.155 157 V HA 1.035 5.156 4.120 0.001 0.000 0.313 157 V C -0.464 175.368 176.094 -0.438 0.000 1.162 157 V CA -0.008 62.006 62.300 -0.476 0.000 1.048 157 V CB 1.713 33.053 31.823 -0.806 0.000 1.092 157 V HN 1.013 nan 8.190 nan 0.000 0.447 158 S N 0.159 115.479 115.700 -0.633 0.000 2.567 158 S HA 0.883 5.354 4.470 0.001 0.000 0.270 158 S C -0.951 173.305 174.600 -0.574 0.000 1.152 158 S CA -0.081 57.674 58.200 -0.742 0.000 0.835 158 S CB 1.240 63.693 63.200 -1.245 0.000 1.115 158 S HN 2.458 nan 8.310 nan 0.000 0.459 159 V N -1.198 118.418 119.914 -0.497 0.000 3.130 159 V HA 0.690 4.811 4.120 0.001 0.000 0.310 159 V C -0.374 175.568 176.094 -0.254 0.000 1.158 159 V CA -1.227 60.883 62.300 -0.317 0.000 1.029 159 V CB 1.704 33.390 31.823 -0.229 0.000 1.057 159 V HN 1.173 nan 8.190 nan 0.000 0.436 160 K N 1.392 121.695 120.400 -0.161 0.000 2.448 160 K HA 0.252 4.572 4.320 0.001 0.000 0.278 160 K C -0.438 176.126 176.600 -0.059 0.000 1.009 160 K CA -0.428 55.803 56.287 -0.094 0.000 0.995 160 K CB 0.847 33.313 32.500 -0.056 0.000 0.917 160 K HN 0.781 nan 8.250 nan 0.000 0.481 161 L N 3.868 125.070 121.223 -0.036 0.000 2.534 161 L HA 0.119 4.460 4.340 0.001 0.000 0.271 161 L C 0.912 177.772 176.870 -0.016 0.000 1.178 161 L CA 1.867 56.690 54.840 -0.028 0.000 0.907 161 L CB 0.296 42.333 42.059 -0.037 0.000 1.164 161 L HN 0.960 nan 8.230 nan 0.000 0.482 162 G N 2.894 111.687 108.800 -0.011 0.000 2.428 162 G HA2 -0.171 3.790 3.960 0.001 0.000 0.199 162 G HA3 -0.171 3.790 3.960 0.001 0.000 0.199 162 G C 0.164 175.062 174.900 -0.003 0.000 1.005 162 G CA -0.366 44.731 45.100 -0.005 0.000 0.671 162 G HN 0.526 nan 8.290 nan 0.000 0.485 163 K N 1.238 121.630 120.400 -0.013 0.000 2.144 163 K HA 0.559 4.880 4.320 0.001 0.000 0.270 163 K C 0.555 177.146 176.600 -0.015 0.000 1.005 163 K CA -0.672 55.595 56.287 -0.033 0.000 0.932 163 K CB 1.129 33.590 32.500 -0.065 0.000 1.021 163 K HN 0.215 nan 8.250 nan 0.000 0.462 164 I N 4.075 124.621 120.570 -0.039 0.000 2.441 164 I HA 0.118 4.289 4.170 0.001 0.000 0.287 164 I C -1.936 174.129 176.117 -0.087 0.000 1.049 164 I CA -2.674 58.609 61.300 -0.028 0.000 1.381 164 I CB 0.505 38.478 38.000 -0.045 0.000 1.409 164 I HN 0.130 nan 8.210 nan 0.000 0.523 165 P HA 0.089 nan 4.420 nan 0.000 0.249 165 P C 0.067 177.265 177.300 -0.170 0.000 1.737 165 P CA -0.094 62.895 63.100 -0.185 0.000 1.128 165 P CB -0.340 31.205 31.700 -0.259 0.000 1.942 166 T N -2.744 111.723 114.554 -0.145 0.000 2.884 166 T HA 0.214 4.565 4.350 0.001 0.000 0.277 166 T C 1.394 176.036 174.700 -0.096 0.000 0.976 166 T CA -0.675 61.354 62.100 -0.118 0.000 0.956 166 T CB 0.349 69.151 68.868 -0.109 0.000 1.113 166 T HN -0.114 nan 8.240 nan 0.000 0.554 167 V N 0.988 120.870 119.914 -0.053 0.000 2.392 167 V HA -0.130 3.991 4.120 0.001 0.000 0.249 167 V C 2.620 178.713 176.094 -0.001 0.000 1.059 167 V CA 2.042 64.340 62.300 -0.003 0.000 1.051 167 V CB -0.958 30.866 31.823 0.001 0.000 0.658 167 V HN 0.903 nan 8.190 nan 0.000 0.455 168 E N -0.615 119.562 120.200 -0.039 0.000 2.276 168 E HA -0.044 4.307 4.350 0.001 0.000 0.193 168 E C 1.954 178.516 176.600 -0.063 0.000 0.983 168 E CA 0.456 56.830 56.400 -0.043 0.000 0.861 168 E CB -0.093 29.577 29.700 -0.051 0.000 0.817 168 E HN 0.679 nan 8.360 nan 0.000 0.485 169 N N 0.580 119.226 118.700 -0.090 0.000 2.188 169 N HA -0.045 4.696 4.740 0.001 0.000 0.184 169 N C 0.309 175.729 175.510 -0.148 0.000 1.018 169 N CA 0.232 53.214 53.050 -0.114 0.000 0.858 169 N CB 0.279 38.690 38.487 -0.126 0.000 0.989 169 N HN -0.071 nan 8.380 nan 0.000 0.426 170 S N 0.516 116.108 115.700 -0.180 0.000 2.593 170 S HA 0.294 4.765 4.470 0.001 0.000 0.269 170 S C 0.082 174.533 174.600 -0.249 0.000 1.334 170 S CA -0.133 57.892 58.200 -0.291 0.000 1.015 170 S CB 1.235 64.169 63.200 -0.444 0.000 0.912 170 S HN 0.102 nan 8.310 nan 0.000 0.541 171 I N 1.669 121.996 120.570 -0.405 0.000 2.406 171 I HA 0.339 4.509 4.170 0.001 0.000 0.290 171 I C -1.228 174.528 176.117 -0.601 0.000 0.999 171 I CA -0.500 60.576 61.300 -0.372 0.000 1.124 171 I CB 1.177 38.913 38.000 -0.439 0.000 1.289 171 I HN 0.432 nan 8.210 nan 0.000 0.441 172 F N 4.982 124.677 119.950 -0.425 0.000 2.404 172 F HA 0.283 4.811 4.527 0.001 0.000 0.358 172 F C 1.495 177.119 175.800 -0.294 0.000 1.120 172 F CA -0.213 57.592 58.000 -0.324 0.000 1.144 172 F CB 0.324 39.189 39.000 -0.225 0.000 1.133 172 F HN 0.465 nan 8.300 nan 0.000 0.495 173 H N 3.436 122.505 119.070 -0.003 0.000 2.355 173 H HA 0.204 4.761 4.556 0.001 0.000 0.303 173 H C 0.547 175.910 175.328 0.059 0.000 1.061 173 H CA 1.388 57.354 56.048 -0.137 0.000 1.368 173 H CB 0.321 29.847 29.762 -0.393 0.000 1.412 173 H HN 0.594 nan 8.280 nan 0.000 0.523 174 M N -1.988 117.787 119.600 0.293 0.000 2.956 174 M HA 0.570 5.051 4.480 0.001 0.000 0.272 174 M C -1.699 174.549 176.300 -0.087 0.000 1.132 174 M CA -0.960 54.485 55.300 0.241 0.000 0.805 174 M CB 2.017 34.773 32.600 0.260 0.000 1.639 174 M HN -0.104 nan 8.290 nan 0.000 0.520 175 A N 1.546 124.123 122.820 -0.405 0.000 2.404 175 A HA 0.809 5.130 4.320 0.001 0.000 0.273 175 A C -0.103 177.282 177.584 -0.331 0.000 1.144 175 A CA 0.337 51.905 52.037 -0.781 0.000 0.806 175 A CB -0.512 18.210 19.000 -0.465 0.000 1.080 175 A HN 1.741 nan 8.150 nan 0.000 0.509 176 A N 3.043 125.713 122.820 -0.250 0.000 2.555 176 A HA 0.586 4.907 4.320 0.001 0.000 0.297 176 A C -0.241 177.293 177.584 -0.084 0.000 1.060 176 A CA -0.522 51.373 52.037 -0.237 0.000 0.710 176 A CB 0.626 19.542 19.000 -0.138 0.000 1.282 176 A HN 1.370 nan 8.150 nan 0.000 0.399 177 W N 1.544 122.851 121.300 0.012 0.000 3.102 177 W HA 0.547 5.208 4.660 0.001 0.000 0.401 177 W C 0.033 176.575 176.519 0.039 0.000 1.070 177 W CA 0.181 57.537 57.345 0.018 0.000 1.921 177 W CB 0.029 29.502 29.460 0.022 0.000 1.118 177 W HN 0.891 nan 8.180 nan 0.000 0.647 178 S N 0.278 116.028 115.700 0.083 0.000 2.570 178 S HA 0.657 5.128 4.470 0.001 0.000 0.286 178 S C -0.626 173.967 174.600 -0.012 0.000 1.143 178 S CA 0.141 58.397 58.200 0.093 0.000 0.921 178 S CB 1.087 64.347 63.200 0.099 0.000 1.108 178 S HN 0.324 nan 8.310 nan 0.000 0.456 179 G N 1.275 110.098 108.800 0.039 0.000 2.788 179 G HA2 0.835 4.796 3.960 0.001 0.000 0.293 179 G HA3 0.835 4.796 3.960 0.001 0.000 0.293 179 G C -1.062 173.782 174.900 -0.093 0.000 1.392 179 G CA -0.170 44.943 45.100 0.022 0.000 0.810 179 G HN 1.323 nan 8.290 nan 0.000 0.508 180 S N -2.194 113.458 115.700 -0.079 0.000 2.597 180 S HA 0.810 5.280 4.470 0.001 0.000 0.274 180 S C -1.398 173.142 174.600 -0.099 0.000 1.132 180 S CA 0.496 58.523 58.200 -0.287 0.000 0.835 180 S CB 1.154 64.198 63.200 -0.260 0.000 1.092 180 S HN 2.415 nan 8.310 nan 0.000 0.457 181 A N 1.038 123.782 122.820 -0.127 0.000 2.594 181 A HA 0.834 5.155 4.320 0.001 0.000 0.296 181 A C -0.746 176.886 177.584 0.080 0.000 1.061 181 A CA -0.178 51.778 52.037 -0.135 0.000 0.689 181 A CB 0.464 19.039 19.000 -0.707 0.000 1.280 181 A HN 2.209 nan 8.150 nan 0.000 0.406 182 c N 0.035 118.750 118.600 0.192 0.000 3.285 182 c HA 0.813 5.384 4.570 0.001 0.000 0.325 182 c C -0.820 173.269 174.090 -0.003 0.000 1.304 182 c CA -0.741 55.715 56.329 0.213 0.000 1.319 182 c CB 1.104 43.673 42.510 0.098 0.000 1.640 182 c HN 1.074 nan 8.230 nan 0.000 0.477 183 H N 1.857 120.691 119.070 -0.393 0.000 2.504 183 H HA 0.302 4.859 4.556 0.001 0.000 0.322 183 H C -0.066 175.098 175.328 -0.273 0.000 1.055 183 H CA 0.362 56.002 56.048 -0.680 0.000 1.231 183 H CB 1.766 30.841 29.762 -1.144 0.000 1.417 183 H HN 0.962 nan 8.280 nan 0.000 0.472 184 D N 2.657 122.859 120.400 -0.329 0.000 2.336 184 D HA 0.077 4.718 4.640 0.001 0.000 0.229 184 D C 1.462 177.869 176.300 0.178 0.000 1.061 184 D CA 0.691 54.668 54.000 -0.038 0.000 0.875 184 D CB 0.294 41.105 40.800 0.019 0.000 0.904 184 D HN 0.875 nan 8.370 nan 0.000 0.525 185 G N 0.626 109.514 108.800 0.146 0.000 2.259 185 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 185 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 185 G C 1.356 176.332 174.900 0.127 0.000 1.001 185 G CA 0.117 45.352 45.100 0.226 0.000 0.627 185 G HN 0.437 nan 8.290 nan 0.000 0.501 186 R N -0.287 120.188 120.500 -0.042 0.000 2.350 186 R HA 0.479 4.820 4.340 0.001 0.000 0.199 186 R C 0.520 176.676 176.300 -0.240 0.000 0.876 186 R CA 0.670 56.701 56.100 -0.114 0.000 1.062 186 R CB 0.666 30.855 30.300 -0.186 0.000 1.263 186 R HN 0.333 nan 8.270 nan 0.000 0.641 187 E N -0.223 119.642 120.200 -0.558 0.000 2.433 187 E HA 0.264 4.615 4.350 0.001 0.000 0.278 187 E C -1.903 174.144 176.600 -0.922 0.000 0.976 187 E CA -0.912 55.092 56.400 -0.660 0.000 0.793 187 E CB 0.949 30.178 29.700 -0.784 0.000 1.311 187 E HN 0.017 nan 8.360 nan 0.000 0.460 188 W N 0.866 121.814 121.300 -0.587 0.000 2.365 188 W HA 0.498 5.159 4.660 0.001 0.000 0.316 188 W C -0.111 175.961 176.519 -0.744 0.000 1.164 188 W CA -0.256 56.735 57.345 -0.590 0.000 1.204 188 W CB 1.883 31.016 29.460 -0.544 0.000 1.213 188 W HN 0.162 nan 8.180 nan 0.000 0.539 189 T N 3.641 118.028 114.554 -0.278 0.000 2.797 189 T HA 0.399 4.750 4.350 0.001 0.000 0.279 189 T C -1.371 173.126 174.700 -0.338 0.000 0.991 189 T CA -0.395 61.611 62.100 -0.155 0.000 0.979 189 T CB 0.416 69.303 68.868 0.032 0.000 0.943 189 T HN 0.074 nan 8.240 nan 0.000 0.444 190 Y N 3.010 123.329 120.300 0.031 0.000 2.350 190 Y HA 0.583 5.134 4.550 0.001 0.000 0.338 190 Y C -0.116 175.765 175.900 -0.031 0.000 0.961 190 Y CA -1.436 56.631 58.100 -0.055 0.000 1.100 190 Y CB 1.075 39.452 38.460 -0.138 0.000 1.179 190 Y HN 0.339 nan 8.280 nan 0.000 0.454 191 I N 2.877 123.501 120.570 0.090 0.000 2.378 191 I HA 0.621 4.792 4.170 0.001 0.000 0.291 191 I C 0.294 176.423 176.117 0.019 0.000 0.992 191 I CA -0.794 60.524 61.300 0.030 0.000 1.154 191 I CB 1.343 39.321 38.000 -0.037 0.000 1.315 191 I HN 0.801 nan 8.210 nan 0.000 0.448 192 G N 5.560 114.353 108.800 -0.011 0.000 2.707 192 G HA2 0.595 4.556 3.960 0.001 0.000 0.299 192 G HA3 0.595 4.556 3.960 0.001 0.000 0.299 192 G C -1.237 173.549 174.900 -0.190 0.000 1.442 192 G CA -0.331 44.726 45.100 -0.073 0.000 1.009 192 G HN 0.285 nan 8.290 nan 0.000 0.515 193 V N 3.101 122.817 119.914 -0.330 0.000 2.472 193 V HA 0.712 4.832 4.120 0.001 0.000 0.290 193 V C -0.446 175.014 176.094 -1.056 0.000 1.037 193 V CA -0.529 61.450 62.300 -0.535 0.000 0.908 193 V CB 1.432 32.954 31.823 -0.502 0.000 0.985 193 V HN 0.985 nan 8.190 nan 0.000 0.454 194 D N 2.297 122.158 120.400 -0.898 0.000 2.677 194 D HA 0.750 5.391 4.640 0.001 0.000 0.298 194 D C -0.130 176.051 176.300 -0.198 0.000 1.250 194 D CA 0.211 53.618 54.000 -0.989 0.000 0.888 194 D CB 1.642 42.110 40.800 -0.554 0.000 1.397 194 D HN 1.225 nan 8.370 nan 0.000 0.461 195 G N -0.807 108.147 108.800 0.258 0.000 2.434 195 G HA2 0.164 4.124 3.960 0.001 0.000 0.671 195 G HA3 0.164 4.124 3.960 0.001 0.000 0.671 195 G C -2.962 172.183 174.900 0.408 0.000 1.280 195 G CA -0.477 44.783 45.100 0.267 0.000 0.975 195 G HN 0.682 nan 8.290 nan 0.000 0.510 196 P HA 0.293 nan 4.420 nan 0.000 0.275 196 P C 0.181 177.589 177.300 0.180 0.000 1.227 196 P CA -0.036 63.165 63.100 0.168 0.000 0.781 196 P CB 0.768 32.532 31.700 0.108 0.000 0.906 197 D N 2.291 122.738 120.400 0.078 0.000 2.157 197 D HA -0.226 4.415 4.640 0.001 0.000 0.191 197 D C 1.323 177.682 176.300 0.098 0.000 1.004 197 D CA 2.021 56.050 54.000 0.049 0.000 0.854 197 D CB -0.738 40.036 40.800 -0.043 0.000 0.936 197 D HN 0.594 nan 8.370 nan 0.000 0.446 198 N N -0.619 118.136 118.700 0.091 0.000 2.461 198 N HA -0.080 4.661 4.740 0.001 0.000 0.188 198 N C -0.033 175.592 175.510 0.192 0.000 1.134 198 N CA 0.552 53.672 53.050 0.117 0.000 0.878 198 N CB 0.419 38.950 38.487 0.073 0.000 0.972 198 N HN -0.085 nan 8.380 nan 0.000 0.456 199 D N -0.633 119.876 120.400 0.181 0.000 3.118 199 D HA 0.298 4.939 4.640 0.001 0.000 0.352 199 D C -0.472 175.933 176.300 0.174 0.000 1.498 199 D CA -0.308 53.819 54.000 0.211 0.000 0.759 199 D CB 0.201 41.110 40.800 0.182 0.000 1.251 199 D HN 0.326 nan 8.370 nan 0.000 0.504 200 A N 0.220 123.147 122.820 0.179 0.000 2.433 200 A HA 0.482 4.803 4.320 0.001 0.000 0.250 200 A C -0.222 177.378 177.584 0.027 0.000 1.113 200 A CA 0.092 52.229 52.037 0.167 0.000 0.794 200 A CB 0.418 19.590 19.000 0.286 0.000 1.067 200 A HN 0.378 nan 8.150 nan 0.000 0.510 201 L N 0.304 121.479 121.223 -0.080 0.000 2.493 201 L HA 0.541 4.882 4.340 0.001 0.000 0.265 201 L C -0.944 175.825 176.870 -0.168 0.000 0.954 201 L CA -0.305 54.447 54.840 -0.147 0.000 0.844 201 L CB 2.149 44.101 42.059 -0.178 0.000 1.302 201 L HN 0.440 nan 8.230 nan 0.000 0.405 202 V N 4.947 124.802 119.914 -0.098 0.000 2.461 202 V HA 0.424 4.545 4.120 0.001 0.000 0.275 202 V C -0.143 175.921 176.094 -0.051 0.000 1.047 202 V CA -0.407 61.849 62.300 -0.073 0.000 0.955 202 V CB 1.179 33.000 31.823 -0.004 0.000 0.988 202 V HN 0.700 nan 8.190 nan 0.000 0.471 203 K N 6.168 126.541 120.400 -0.045 0.000 2.270 203 K HA 0.686 5.006 4.320 0.001 0.000 0.255 203 K C -1.116 175.523 176.600 0.064 0.000 0.936 203 K CA -0.564 55.736 56.287 0.022 0.000 0.809 203 K CB 2.451 34.978 32.500 0.046 0.000 1.131 203 K HN 0.474 nan 8.250 nan 0.000 0.427 204 I N 2.228 122.854 120.570 0.094 0.000 2.404 204 I HA 0.330 4.500 4.170 0.001 0.000 0.293 204 I C -0.368 175.825 176.117 0.127 0.000 0.992 204 I CA -0.771 60.585 61.300 0.094 0.000 1.149 204 I CB 1.690 39.724 38.000 0.057 0.000 1.315 204 I HN 0.426 nan 8.210 nan 0.000 0.446 205 K N 5.241 125.717 120.400 0.127 0.000 2.324 205 K HA 0.392 4.713 4.320 0.001 0.000 0.253 205 K C -1.887 174.850 176.600 0.228 0.000 0.932 205 K CA -0.674 55.656 56.287 0.071 0.000 0.799 205 K CB 1.913 34.365 32.500 -0.080 0.000 1.154 205 K HN 0.470 nan 8.250 nan 0.000 0.425 206 Y N 3.794 124.115 120.300 0.034 0.000 2.388 206 Y HA 0.318 4.869 4.550 0.002 0.000 0.328 206 Y C 0.522 176.478 175.900 0.093 0.000 0.963 206 Y CA 0.643 58.768 58.100 0.042 0.000 1.240 206 Y CB 0.967 39.437 38.460 0.017 0.000 1.118 206 Y HN 1.013 nan 8.280 nan 0.000 0.484 207 G N 4.704 113.462 108.800 -0.069 0.000 2.629 207 G HA2 -0.440 3.521 3.960 0.001 0.000 0.313 207 G HA3 -0.440 3.521 3.960 0.001 0.000 0.313 207 G C 0.897 175.875 174.900 0.130 0.000 1.217 207 G CA 0.924 46.062 45.100 0.063 0.000 0.994 207 G HN 0.598 nan 8.290 nan 0.000 0.549 208 E N 1.163 121.395 120.200 0.054 0.000 2.442 208 E HA 0.511 4.862 4.350 0.001 0.000 0.195 208 E C 1.374 177.944 176.600 -0.051 0.000 1.030 208 E CA 0.968 57.375 56.400 0.011 0.000 0.869 208 E CB -0.039 29.689 29.700 0.046 0.000 0.857 208 E HN 0.916 nan 8.360 nan 0.000 0.505 209 A N 0.145 122.959 122.820 -0.010 0.000 2.301 209 A HA 0.401 4.722 4.320 0.001 0.000 0.312 209 A C -1.243 176.300 177.584 -0.069 0.000 1.182 209 A CA -0.464 51.583 52.037 0.016 0.000 0.826 209 A CB 0.193 19.263 19.000 0.116 0.000 1.134 209 A HN 0.167 nan 8.150 nan 0.000 0.501 210 Y N 1.812 122.182 120.300 0.116 0.000 2.436 210 Y HA 0.243 4.794 4.550 0.001 0.000 0.343 210 Y C 1.796 177.750 175.900 0.091 0.000 1.008 210 Y CA 0.844 59.004 58.100 0.101 0.000 1.241 210 Y CB 1.037 39.539 38.460 0.070 0.000 1.153 210 Y HN 0.812 nan 8.280 nan 0.000 0.521 211 T N -2.265 112.394 114.554 0.175 0.000 3.000 211 T HA 0.220 4.571 4.350 0.001 0.000 0.248 211 T C 0.065 174.819 174.700 0.091 0.000 1.034 211 T CA 0.310 62.480 62.100 0.117 0.000 1.060 211 T CB 0.447 69.360 68.868 0.075 0.000 0.983 211 T HN 0.490 nan 8.240 nan 0.000 0.482 212 D N 0.108 120.568 120.400 0.100 0.000 2.725 212 D HA 0.492 5.133 4.640 0.001 0.000 0.292 212 D C -1.465 174.881 176.300 0.076 0.000 1.288 212 D CA 0.013 54.059 54.000 0.077 0.000 0.784 212 D CB 1.799 42.630 40.800 0.052 0.000 1.308 212 D HN 0.367 nan 8.370 nan 0.000 0.429 213 T N -2.030 112.563 114.554 0.064 0.000 2.821 213 T HA 0.661 5.012 4.350 0.001 0.000 0.306 213 T C -1.631 173.115 174.700 0.076 0.000 1.313 213 T CA -0.692 61.423 62.100 0.025 0.000 1.012 213 T CB 1.463 70.291 68.868 -0.068 0.000 1.298 213 T HN 0.373 nan 8.240 nan 0.000 0.502 214 Y N -0.039 120.175 120.300 -0.143 0.000 2.492 214 Y HA 0.634 5.184 4.550 0.001 0.000 0.346 214 Y C -0.741 175.049 175.900 -0.184 0.000 0.997 214 Y CA -0.726 57.328 58.100 -0.077 0.000 1.025 214 Y CB 1.875 40.328 38.460 -0.011 0.000 1.263 214 Y HN 0.984 nan 8.280 nan 0.000 0.454 215 H N 0.876 119.737 119.070 -0.347 0.000 2.544 215 H HA 0.404 4.961 4.556 0.001 0.000 0.342 215 H C -0.454 174.800 175.328 -0.123 0.000 1.185 215 H CA -0.412 55.529 56.048 -0.178 0.000 1.264 215 H CB 1.601 31.256 29.762 -0.179 0.000 1.607 215 H HN 0.533 nan 8.280 nan 0.000 0.550 216 S N 1.097 116.808 115.700 0.018 0.000 2.537 216 S HA -0.022 4.449 4.470 0.001 0.000 0.286 216 S C 0.360 174.734 174.600 -0.375 0.000 1.299 216 S CA -0.047 58.033 58.200 -0.199 0.000 1.067 216 S CB -0.048 63.063 63.200 -0.149 0.000 0.864 216 S HN 0.686 nan 8.310 nan 0.000 0.494 217 Y N 2.731 122.871 120.300 -0.268 0.000 2.535 217 Y HA 0.585 5.136 4.550 0.002 0.000 0.264 217 Y C 1.666 177.391 175.900 -0.291 0.000 1.087 217 Y CA 0.145 58.081 58.100 -0.272 0.000 1.285 217 Y CB -0.447 37.979 38.460 -0.056 0.000 1.200 217 Y HN 0.601 nan 8.280 nan 0.000 0.514 218 A N -0.661 121.936 122.820 -0.372 0.000 2.303 218 A HA 0.190 4.511 4.320 0.001 0.000 0.217 218 A C 0.238 177.783 177.584 -0.066 0.000 1.205 218 A CA 0.152 52.124 52.037 -0.109 0.000 0.875 218 A CB -0.683 18.263 19.000 -0.090 0.000 0.910 218 A HN 0.591 nan 8.150 nan 0.000 0.501 219 H N -0.399 118.632 119.070 -0.066 0.000 2.713 219 H HA -0.143 4.413 4.556 0.001 0.000 0.311 219 H C -0.465 174.851 175.328 -0.019 0.000 1.175 219 H CA 1.170 57.203 56.048 -0.024 0.000 1.143 219 H CB -1.545 28.220 29.762 0.006 0.000 1.434 219 H HN 0.545 nan 8.280 nan 0.000 0.418 220 N N 0.545 119.249 118.700 0.006 0.000 2.685 220 N HA 0.175 4.916 4.740 0.001 0.000 0.252 220 N C -0.196 175.313 175.510 -0.001 0.000 1.261 220 N CA -0.422 52.636 53.050 0.014 0.000 0.768 220 N CB 0.306 38.797 38.487 0.008 0.000 1.304 220 N HN 0.357 nan 8.380 nan 0.000 0.536 221 I N 1.274 121.874 120.570 0.050 0.000 6.394 221 I HA -0.337 3.834 4.170 0.001 0.000 0.126 221 I C -0.057 176.130 176.117 0.117 0.000 1.475 221 I CA 0.138 61.513 61.300 0.125 0.000 2.490 221 I CB -0.542 37.498 38.000 0.067 0.000 2.800 221 I HN 0.367 nan 8.210 nan 0.000 0.287 222 L N 8.153 129.436 121.223 0.101 0.000 2.455 222 L HA 0.406 4.747 4.340 0.001 0.000 0.272 222 L C 0.788 177.704 176.870 0.076 0.000 1.174 222 L CA 0.571 55.403 54.840 -0.013 0.000 0.869 222 L CB 0.271 42.302 42.059 -0.047 0.000 1.130 222 L HN 0.569 nan 8.230 nan 0.000 0.474 223 R N 2.350 122.870 120.500 0.035 0.000 2.869 223 R HA 0.741 5.082 4.340 0.001 0.000 0.263 223 R C -0.759 175.531 176.300 -0.017 0.000 1.066 223 R CA -0.843 55.294 56.100 0.061 0.000 0.960 223 R CB 1.339 31.725 30.300 0.143 0.000 1.221 223 R HN 0.533 nan 8.270 nan 0.000 0.474 224 T N -1.548 112.991 114.554 -0.025 0.000 2.573 224 T HA 0.164 4.515 4.350 0.001 0.000 0.259 224 T C 0.618 175.270 174.700 -0.080 0.000 0.886 224 T CA -0.404 61.645 62.100 -0.084 0.000 1.110 224 T CB 1.439 70.237 68.868 -0.118 0.000 1.421 224 T HN 0.631 nan 8.240 nan 0.000 0.523 225 Q N 0.056 119.774 119.800 -0.137 0.000 2.079 225 Q HA 0.003 4.343 4.340 0.001 0.000 0.200 225 Q C -0.182 175.732 176.000 -0.144 0.000 0.974 225 Q CA 1.093 56.809 55.803 -0.145 0.000 0.840 225 Q CB 0.102 28.729 28.738 -0.184 0.000 0.898 225 Q HN 0.571 nan 8.270 nan 0.000 0.430 226 E N -0.288 119.775 120.200 -0.227 0.000 2.957 226 E HA -0.139 4.212 4.350 0.001 0.000 0.287 226 E C -0.733 175.589 176.600 -0.464 0.000 0.976 226 E CA 1.181 57.463 56.400 -0.195 0.000 0.907 226 E CB -2.083 27.694 29.700 0.129 0.000 1.456 226 E HN 0.465 nan 8.360 nan 0.000 0.421 227 S N -2.708 112.500 115.700 -0.820 0.000 2.611 227 S HA 0.770 5.241 4.470 0.001 0.000 0.268 227 S C -0.237 173.946 174.600 -0.696 0.000 1.156 227 S CA -0.592 57.173 58.200 -0.726 0.000 0.817 227 S CB 1.816 64.961 63.200 -0.091 0.000 1.122 227 S HN 0.724 nan 8.310 nan 0.000 0.466 228 A N 0.718 123.387 122.820 -0.252 0.000 2.540 228 A HA 0.479 4.800 4.320 0.001 0.000 0.239 228 A C 0.950 178.522 177.584 -0.020 0.000 1.061 228 A CA 0.029 52.049 52.037 -0.028 0.000 0.758 228 A CB -1.408 17.727 19.000 0.225 0.000 0.991 228 A HN 1.690 nan 8.150 nan 0.000 0.502 229 c N 1.512 120.107 118.600 -0.008 0.000 2.396 229 c HA 0.686 5.257 4.570 0.001 0.000 0.359 229 c C 0.157 174.300 174.090 0.088 0.000 1.307 229 c CA -1.265 55.075 56.329 0.019 0.000 2.392 229 c CB -0.064 42.445 42.510 -0.001 0.000 2.245 229 c HN 0.839 nan 8.230 nan 0.000 0.615 230 N N -0.739 118.026 118.700 0.108 0.000 2.399 230 N HA 0.539 5.279 4.740 0.001 0.000 0.280 230 N C -1.220 174.482 175.510 0.320 0.000 1.008 230 N CA -0.227 52.936 53.050 0.190 0.000 0.894 230 N CB 1.121 39.578 38.487 -0.051 0.000 1.273 230 N HN 0.766 nan 8.380 nan 0.000 0.486 231 c N 1.868 120.651 118.600 0.304 0.000 2.391 231 c HA 0.680 5.251 4.570 0.001 0.000 0.339 231 c C 0.189 174.335 174.090 0.093 0.000 1.205 231 c CA -0.908 55.516 56.329 0.158 0.000 1.937 231 c CB -0.183 42.314 42.510 -0.021 0.000 2.341 231 c HN 0.752 nan 8.230 nan 0.000 0.516 232 I N 1.428 121.953 120.570 -0.076 0.000 2.586 232 I HA 0.535 4.706 4.170 0.001 0.000 0.288 232 I C 0.699 176.480 176.117 -0.558 0.000 1.147 232 I CA 0.482 61.547 61.300 -0.391 0.000 1.047 232 I CB 1.142 38.984 38.000 -0.263 0.000 1.244 232 I HN 0.962 nan 8.210 nan 0.000 0.429 233 G N 4.577 112.762 108.800 -1.025 0.000 2.233 233 G HA2 -0.149 3.811 3.960 0.001 0.000 0.270 233 G HA3 -0.149 3.811 3.960 0.001 0.000 0.270 233 G C 1.067 175.226 174.900 -1.235 0.000 1.011 233 G CA 0.591 45.167 45.100 -0.873 0.000 0.762 233 G HN 2.092 nan 8.290 nan 0.000 0.511 234 G N -1.648 106.374 108.800 -1.297 0.000 2.194 234 G HA2 -0.202 3.759 3.960 0.001 0.000 0.236 234 G HA3 -0.202 3.759 3.960 0.001 0.000 0.236 234 G C -0.124 174.261 174.900 -0.858 0.000 0.987 234 G CA 0.520 44.561 45.100 -1.766 0.000 0.635 234 G HN 0.833 nan 8.290 nan 0.000 0.520 235 D N 0.655 120.703 120.400 -0.586 0.000 2.280 235 D HA 0.597 5.238 4.640 0.001 0.000 0.236 235 D C 0.108 176.189 176.300 -0.365 0.000 1.082 235 D CA -0.005 53.725 54.000 -0.449 0.000 0.834 235 D CB 1.245 41.821 40.800 -0.373 0.000 1.100 235 D HN 0.248 nan 8.370 nan 0.000 0.486 236 c N 2.990 121.355 118.600 -0.392 0.000 2.379 236 c HA 0.472 5.042 4.570 0.001 0.000 0.323 236 c C -0.456 173.443 174.090 -0.319 0.000 1.262 236 c CA -0.944 55.255 56.329 -0.217 0.000 1.581 236 c CB -0.454 41.981 42.510 -0.124 0.000 2.221 236 c HN 0.478 nan 8.230 nan 0.000 0.497 237 Y N 2.354 122.659 120.300 0.008 0.000 2.341 237 Y HA 0.695 5.246 4.550 0.001 0.000 0.337 237 Y C -0.048 175.887 175.900 0.058 0.000 1.014 237 Y CA -0.730 57.401 58.100 0.053 0.000 1.111 237 Y CB 1.154 39.648 38.460 0.057 0.000 1.194 237 Y HN 0.579 nan 8.280 nan 0.000 0.462 238 L N 5.041 126.362 121.223 0.164 0.000 2.410 238 L HA 0.559 4.900 4.340 0.001 0.000 0.270 238 L C -1.060 175.659 176.870 -0.252 0.000 0.983 238 L CA -0.867 53.957 54.840 -0.027 0.000 0.822 238 L CB 1.743 43.745 42.059 -0.094 0.000 1.285 238 L HN 0.707 nan 8.230 nan 0.000 0.409 239 M N 6.698 126.001 119.600 -0.495 0.000 2.188 239 M HA 0.513 4.994 4.480 0.001 0.000 0.357 239 M C -1.134 174.885 176.300 -0.468 0.000 1.204 239 M CA -0.418 54.313 55.300 -0.948 0.000 1.095 239 M CB 0.836 32.862 32.600 -0.958 0.000 1.604 239 M HN 0.729 nan 8.290 nan 0.000 0.464 240 I N 1.246 121.579 120.570 -0.394 0.000 2.892 240 I HA 0.809 4.980 4.170 0.001 0.000 0.306 240 I C -0.752 175.315 176.117 -0.082 0.000 1.078 240 I CA -0.600 60.589 61.300 -0.186 0.000 1.032 240 I CB 2.471 40.389 38.000 -0.136 0.000 1.229 240 I HN 0.650 nan 8.210 nan 0.000 0.435 241 T N 0.942 115.488 114.554 -0.013 0.000 2.868 241 T HA 0.462 4.813 4.350 0.001 0.000 0.306 241 T C -2.079 172.586 174.700 -0.059 0.000 1.224 241 T CA -0.289 61.837 62.100 0.043 0.000 1.012 241 T CB 1.828 70.684 68.868 -0.020 0.000 1.221 241 T HN 0.878 nan 8.240 nan 0.000 0.499 242 D N -0.034 120.288 120.400 -0.130 0.000 2.947 242 D HA 0.682 5.323 4.640 0.001 0.000 0.224 242 D C -0.223 175.968 176.300 -0.181 0.000 1.230 242 D CA 0.758 54.548 54.000 -0.349 0.000 0.871 242 D CB 1.815 41.961 40.800 -1.090 0.000 1.671 242 D HN 1.111 nan 8.370 nan 0.000 0.507 243 G N 0.753 109.476 108.800 -0.129 0.000 2.369 243 G HA2 0.274 4.235 3.960 0.001 0.000 0.295 243 G HA3 0.274 4.235 3.960 0.001 0.000 0.295 243 G C -1.059 173.816 174.900 -0.041 0.000 1.298 243 G CA -0.253 44.804 45.100 -0.071 0.000 0.940 243 G HN 0.464 nan 8.290 nan 0.000 0.536 244 S N -0.511 115.183 115.700 -0.009 0.000 2.564 244 S HA 0.539 5.010 4.470 0.001 0.000 0.278 244 S C 1.664 176.313 174.600 0.082 0.000 1.333 244 S CA 0.924 59.141 58.200 0.028 0.000 1.048 244 S CB 1.064 64.288 63.200 0.041 0.000 0.900 244 S HN 2.019 nan 8.310 nan 0.000 0.505 245 A N 3.247 126.127 122.820 0.100 0.000 2.016 245 A HA 0.062 4.382 4.320 0.001 0.000 0.217 245 A C 2.122 179.770 177.584 0.107 0.000 1.162 245 A CA 1.324 53.462 52.037 0.168 0.000 0.662 245 A CB -0.630 18.420 19.000 0.083 0.000 0.812 245 A HN 1.119 nan 8.150 nan 0.000 0.450 246 S N -1.932 113.789 115.700 0.036 0.000 2.556 246 S HA 0.470 4.941 4.470 0.001 0.000 0.216 246 S C 0.981 175.536 174.600 -0.074 0.000 0.970 246 S CA 0.579 58.750 58.200 -0.049 0.000 0.912 246 S CB 0.119 63.301 63.200 -0.030 0.000 0.790 246 S HN 0.674 nan 8.310 nan 0.000 0.504 247 G N 1.051 109.863 108.800 0.020 0.000 3.366 247 G HA2 0.584 4.545 3.960 0.001 0.000 0.179 247 G HA3 0.584 4.545 3.960 0.001 0.000 0.179 247 G C -0.965 174.057 174.900 0.203 0.000 1.143 247 G CA -0.865 44.278 45.100 0.071 0.000 0.810 247 G HN 0.339 nan 8.290 nan 0.000 0.697 248 I N 1.542 122.234 120.570 0.202 0.000 2.365 248 I HA 0.428 4.599 4.170 0.001 0.000 0.291 248 I C -0.436 175.667 176.117 -0.023 0.000 1.004 248 I CA -0.027 61.377 61.300 0.174 0.000 1.311 248 I CB 1.861 39.963 38.000 0.169 0.000 1.401 248 I HN 0.105 nan 8.210 nan 0.000 0.491 249 S N 5.901 121.496 115.700 -0.174 0.000 2.496 249 S HA 0.278 4.748 4.470 0.001 0.000 0.221 249 S C -0.618 173.929 174.600 -0.088 0.000 1.260 249 S CA -0.862 57.190 58.200 -0.247 0.000 1.181 249 S CB 0.559 63.368 63.200 -0.652 0.000 1.136 249 S HN 0.425 nan 8.310 nan 0.000 0.467 250 K N 2.032 122.465 120.400 0.056 0.000 2.312 250 K HA 0.315 4.636 4.320 0.001 0.000 0.287 250 K C 0.575 177.258 176.600 0.138 0.000 1.062 250 K CA -0.448 55.893 56.287 0.090 0.000 0.934 250 K CB 0.328 32.883 32.500 0.091 0.000 1.027 250 K HN 0.726 nan 8.250 nan 0.000 0.478 251 C N 2.070 121.423 119.300 0.089 0.000 2.422 251 C HA 0.579 5.040 4.460 0.001 0.000 0.364 251 C C 0.200 175.219 174.990 0.049 0.000 1.251 251 C CA -0.909 58.153 59.018 0.073 0.000 2.441 251 C CB 0.298 28.041 27.740 0.005 0.000 2.393 251 C HN 0.851 nan 8.230 nan 0.000 0.606 252 R N -0.097 120.392 120.500 -0.018 0.000 2.888 252 R HA 0.706 5.047 4.340 0.001 0.000 0.264 252 R C -1.813 174.413 176.300 -0.124 0.000 1.045 252 R CA -0.521 55.564 56.100 -0.025 0.000 0.962 252 R CB 1.733 31.955 30.300 -0.129 0.000 1.210 252 R HN 0.739 nan 8.270 nan 0.000 0.479 253 F N 1.503 121.415 119.950 -0.064 0.000 2.539 253 F HA 0.398 4.926 4.527 0.001 0.000 0.328 253 F C -0.402 175.357 175.800 -0.068 0.000 1.148 253 F CA -0.572 57.404 58.000 -0.039 0.000 0.940 253 F CB 1.372 40.385 39.000 0.022 0.000 1.194 253 F HN 0.046 nan 8.300 nan 0.000 0.438 254 L N 4.244 125.461 121.223 -0.010 0.000 2.290 254 L HA 0.369 4.710 4.340 0.001 0.000 0.284 254 L C 0.069 176.914 176.870 -0.042 0.000 1.078 254 L CA -0.600 54.185 54.840 -0.092 0.000 0.815 254 L CB 1.349 43.272 42.059 -0.226 0.000 1.162 254 L HN 0.530 nan 8.230 nan 0.000 0.435 255 K N 5.044 125.387 120.400 -0.095 0.000 2.264 255 K HA 0.510 4.831 4.320 0.001 0.000 0.277 255 K C -0.903 175.542 176.600 -0.257 0.000 1.067 255 K CA -0.424 55.684 56.287 -0.298 0.000 0.900 255 K CB 0.581 32.931 32.500 -0.249 0.000 1.124 255 K HN 0.469 nan 8.250 nan 0.000 0.469 256 I N 3.601 123.994 120.570 -0.294 0.000 2.460 256 I HA 0.431 4.601 4.170 0.001 0.000 0.298 256 I C -0.258 175.694 176.117 -0.274 0.000 0.989 256 I CA -0.872 60.293 61.300 -0.225 0.000 1.173 256 I CB 1.854 39.756 38.000 -0.164 0.000 1.338 256 I HN 0.510 nan 8.210 nan 0.000 0.456 257 R N 4.374 124.721 120.500 -0.255 0.000 2.514 257 R HA 0.326 4.666 4.340 0.001 0.000 0.296 257 R C -0.676 175.418 176.300 -0.343 0.000 1.012 257 R CA -0.354 55.565 56.100 -0.302 0.000 0.897 257 R CB 0.923 31.064 30.300 -0.265 0.000 1.184 257 R HN 0.700 nan 8.270 nan 0.000 0.440 258 E N 2.887 122.794 120.200 -0.489 0.000 2.440 258 E HA -0.277 4.073 4.350 0.001 0.000 0.246 258 E C 0.565 176.577 176.600 -0.981 0.000 1.165 258 E CA 1.059 56.871 56.400 -0.979 0.000 0.726 258 E CB -1.062 28.327 29.700 -0.519 0.000 1.271 258 E HN 1.147 nan 8.360 nan 0.000 0.397 259 G N -0.362 108.078 108.800 -0.600 0.000 2.225 259 G HA2 -0.362 3.599 3.960 0.001 0.000 0.254 259 G HA3 -0.362 3.599 3.960 0.001 0.000 0.254 259 G C 0.194 175.021 174.900 -0.122 0.000 0.988 259 G CA 0.427 45.388 45.100 -0.232 0.000 0.625 259 G HN 0.272 nan 8.290 nan 0.000 0.527 260 R N -0.179 120.231 120.500 -0.150 0.000 2.494 260 R HA 0.583 4.924 4.340 0.001 0.000 0.305 260 R C 0.087 176.341 176.300 -0.078 0.000 0.959 260 R CA -1.043 55.010 56.100 -0.078 0.000 0.864 260 R CB 1.508 31.770 30.300 -0.063 0.000 1.159 260 R HN 0.223 nan 8.270 nan 0.000 0.446 261 I N 5.065 125.616 120.570 -0.033 0.000 2.680 261 I HA -0.078 4.093 4.170 0.001 0.000 0.286 261 I C 1.699 177.800 176.117 -0.027 0.000 1.144 261 I CA 0.535 61.818 61.300 -0.030 0.000 1.370 261 I CB 0.130 38.155 38.000 0.041 0.000 1.420 261 I HN 0.678 nan 8.210 nan 0.000 0.540 262 I N 2.694 123.225 120.570 -0.066 0.000 3.883 262 I HA 0.312 4.483 4.170 0.001 0.000 0.326 262 I C 0.616 176.715 176.117 -0.030 0.000 1.283 262 I CA 0.170 61.439 61.300 -0.051 0.000 1.161 262 I CB -0.070 37.882 38.000 -0.080 0.000 1.012 262 I HN 0.498 nan 8.210 nan 0.000 0.421 263 K N 2.134 122.519 120.400 -0.026 0.000 2.598 263 K HA 0.233 4.554 4.320 0.001 0.000 0.271 263 K C -1.581 175.030 176.600 0.019 0.000 0.947 263 K CA -0.514 55.776 56.287 0.004 0.000 0.854 263 K CB 2.089 34.590 32.500 0.002 0.000 1.401 263 K HN 0.269 nan 8.250 nan 0.000 0.415 264 E N 5.320 125.548 120.200 0.047 0.000 2.182 264 E HA 0.279 4.630 4.350 0.001 0.000 0.258 264 E C -1.239 175.396 176.600 0.057 0.000 0.879 264 E CA -0.680 55.749 56.400 0.048 0.000 0.754 264 E CB 0.909 30.673 29.700 0.106 0.000 1.162 264 E HN 0.393 nan 8.360 nan 0.000 0.419 265 I N 4.192 124.814 120.570 0.087 0.000 2.342 265 I HA 0.110 4.281 4.170 0.001 0.000 0.291 265 I C -0.615 175.556 176.117 0.090 0.000 1.010 265 I CA -0.594 60.763 61.300 0.095 0.000 1.308 265 I CB 0.978 39.053 38.000 0.126 0.000 1.400 265 I HN 0.531 nan 8.210 nan 0.000 0.488 266 L N 9.560 130.811 121.223 0.047 0.000 2.262 266 L HA 0.484 4.825 4.340 0.001 0.000 0.288 266 L C -2.027 174.868 176.870 0.041 0.000 1.035 266 L CA -2.176 52.681 54.840 0.028 0.000 0.820 266 L CB 0.004 42.061 42.059 -0.003 0.000 1.204 266 L HN 0.342 nan 8.230 nan 0.000 0.424 267 P HA 0.294 nan 4.420 nan 0.000 0.272 267 P C -0.179 177.141 177.300 0.032 0.000 1.230 267 P CA -0.209 62.928 63.100 0.061 0.000 0.788 267 P CB 0.671 32.444 31.700 0.121 0.000 0.949 268 T N -0.010 114.556 114.554 0.020 0.000 2.952 268 T HA 0.638 4.989 4.350 0.001 0.000 0.286 268 T C 0.349 175.034 174.700 -0.025 0.000 1.024 268 T CA 0.621 62.721 62.100 -0.000 0.000 1.029 268 T CB 1.196 70.064 68.868 0.001 0.000 1.094 268 T HN 0.788 nan 8.240 nan 0.000 0.515 269 G N 1.461 110.231 108.800 -0.050 0.000 2.513 269 G HA2 -0.173 3.788 3.960 0.001 0.000 0.227 269 G HA3 -0.173 3.788 3.960 0.001 0.000 0.227 269 G C -0.198 174.652 174.900 -0.084 0.000 1.176 269 G CA -0.547 44.494 45.100 -0.099 0.000 0.967 269 G HN 0.735 nan 8.290 nan 0.000 0.587 270 R N 1.546 121.980 120.500 -0.110 0.000 2.878 270 R HA 0.312 4.653 4.340 0.001 0.000 0.239 270 R C 1.647 177.942 176.300 -0.008 0.000 1.515 270 R CA 0.650 56.709 56.100 -0.069 0.000 1.210 270 R CB -0.217 30.028 30.300 -0.092 0.000 1.209 270 R HN 1.065 nan 8.270 nan 0.000 0.610 271 V N 0.873 120.791 119.914 0.007 0.000 3.647 271 V HA 0.019 4.140 4.120 0.001 0.000 0.279 271 V C 1.729 177.869 176.094 0.076 0.000 1.314 271 V CA 0.392 62.719 62.300 0.044 0.000 1.125 271 V CB 0.195 32.037 31.823 0.032 0.000 0.907 271 V HN 0.568 nan 8.190 nan 0.000 0.434 272 E N 1.187 121.440 120.200 0.089 0.000 2.160 272 E HA -0.216 4.135 4.350 0.001 0.000 0.195 272 E C 0.496 177.277 176.600 0.302 0.000 0.991 272 E CA 1.621 58.122 56.400 0.168 0.000 0.810 272 E CB -0.267 29.491 29.700 0.097 0.000 0.742 272 E HN 0.862 nan 8.360 nan 0.000 0.466 273 H N -0.954 118.234 119.070 0.197 0.000 3.179 273 H HA 0.283 4.840 4.556 0.001 0.000 0.331 273 H C -1.623 173.763 175.328 0.096 0.000 1.013 273 H CA -0.285 55.850 56.048 0.145 0.000 1.430 273 H CB 1.761 31.593 29.762 0.117 0.000 1.895 273 H HN -0.106 nan 8.280 nan 0.000 0.468 274 T N 3.880 118.527 114.554 0.156 0.000 3.170 274 T HA 0.245 4.596 4.350 0.001 0.000 0.315 274 T C -1.243 173.508 174.700 0.084 0.000 0.967 274 T CA -0.725 61.465 62.100 0.150 0.000 1.024 274 T CB 1.459 70.393 68.868 0.111 0.000 1.018 274 T HN 0.570 nan 8.240 nan 0.000 0.449 275 E N 1.926 122.198 120.200 0.120 0.000 2.416 275 E HA 0.467 4.818 4.350 0.001 0.000 0.273 275 E C -0.727 175.889 176.600 0.026 0.000 0.935 275 E CA -0.918 55.521 56.400 0.064 0.000 0.784 275 E CB 0.963 30.740 29.700 0.128 0.000 1.301 275 E HN 0.566 nan 8.360 nan 0.000 0.454 276 E N 0.289 120.486 120.200 -0.006 0.000 2.199 276 E HA -0.231 4.119 4.350 0.001 0.000 0.208 276 E C -0.633 175.945 176.600 -0.036 0.000 1.310 276 E CA 0.477 56.853 56.400 -0.040 0.000 0.709 276 E CB -2.052 27.595 29.700 -0.088 0.000 1.127 276 E HN 0.374 nan 8.360 nan 0.000 0.354 277 c N 1.114 119.695 118.600 -0.032 0.000 2.648 277 c HA 0.130 4.701 4.570 0.001 0.000 0.419 277 c C 1.231 175.341 174.090 0.034 0.000 1.352 277 c CA -0.002 56.330 56.329 0.004 0.000 1.816 277 c CB 0.055 42.567 42.510 0.004 0.000 2.598 277 c HN 0.310 nan 8.230 nan 0.000 0.598 278 T N 3.793 118.407 114.554 0.100 0.000 2.770 278 T HA 0.375 4.726 4.350 0.001 0.000 0.297 278 T C -0.128 174.718 174.700 0.242 0.000 0.997 278 T CA -0.278 61.930 62.100 0.180 0.000 0.949 278 T CB 0.153 69.178 68.868 0.262 0.000 0.941 278 T HN 0.783 nan 8.240 nan 0.000 0.457 279 c N 2.663 121.367 118.600 0.172 0.000 2.470 279 c HA 1.038 5.609 4.570 0.001 0.000 0.341 279 c C 1.032 175.181 174.090 0.098 0.000 1.190 279 c CA -0.572 55.848 56.329 0.153 0.000 1.904 279 c CB 1.099 43.667 42.510 0.096 0.000 2.354 279 c HN 1.103 nan 8.230 nan 0.000 0.509 280 G N -0.120 108.718 108.800 0.064 0.000 2.649 280 G HA2 0.638 4.599 3.960 0.001 0.000 0.290 280 G HA3 0.638 4.599 3.960 0.001 0.000 0.290 280 G C -1.782 172.978 174.900 -0.234 0.000 1.426 280 G CA -0.486 44.625 45.100 0.018 0.000 0.794 280 G HN 0.483 nan 8.290 nan 0.000 0.483 281 F N 1.204 121.070 119.950 -0.140 0.000 2.411 281 F HA 0.490 5.018 4.527 0.001 0.000 0.355 281 F C 1.404 176.838 175.800 -0.609 0.000 1.117 281 F CA 0.093 57.937 58.000 -0.260 0.000 1.139 281 F CB 2.179 41.113 39.000 -0.110 0.000 1.120 281 F HN 0.573 nan 8.300 nan 0.000 0.493 282 A N 2.472 125.020 122.820 -0.453 0.000 2.072 282 A HA 0.237 4.558 4.320 0.001 0.000 0.216 282 A C 0.896 178.416 177.584 -0.108 0.000 1.156 282 A CA 1.133 52.892 52.037 -0.464 0.000 0.701 282 A CB -0.169 18.732 19.000 -0.165 0.000 0.816 282 A HN 0.715 nan 8.150 nan 0.000 0.458 283 S N -2.686 113.015 115.700 0.001 0.000 2.761 283 S HA 0.222 4.693 4.470 0.001 0.000 0.290 283 S C -0.319 174.329 174.600 0.080 0.000 1.222 283 S CA -0.227 57.993 58.200 0.034 0.000 0.954 283 S CB -0.065 63.147 63.200 0.020 0.000 1.281 283 S HN -0.006 nan 8.310 nan 0.000 0.527 284 N N 0.261 118.977 118.700 0.027 0.000 2.398 284 N HA 0.237 4.978 4.740 0.001 0.000 0.188 284 N C 0.800 176.350 175.510 0.067 0.000 1.122 284 N CA 0.504 53.559 53.050 0.009 0.000 0.866 284 N CB 0.107 38.589 38.487 -0.009 0.000 0.970 284 N HN 0.599 nan 8.380 nan 0.000 0.462 285 K N -0.866 119.574 120.400 0.068 0.000 2.399 285 K HA 0.202 4.522 4.320 0.001 0.000 0.196 285 K C -0.263 176.348 176.600 0.018 0.000 1.117 285 K CA 0.644 56.956 56.287 0.041 0.000 0.965 285 K CB 0.605 33.114 32.500 0.015 0.000 0.983 285 K HN -0.152 nan 8.250 nan 0.000 0.531 286 T N 0.360 114.930 114.554 0.026 0.000 2.893 286 T HA 0.534 4.885 4.350 0.001 0.000 0.291 286 T C -0.708 173.928 174.700 -0.108 0.000 1.028 286 T CA -0.622 61.444 62.100 -0.056 0.000 0.995 286 T CB 1.899 70.733 68.868 -0.056 0.000 1.051 286 T HN -0.010 nan 8.240 nan 0.000 0.470 287 I N 1.991 122.401 120.570 -0.267 0.000 2.436 287 I HA 0.392 4.563 4.170 0.001 0.000 0.289 287 I C -0.137 175.849 176.117 -0.218 0.000 1.010 287 I CA -0.655 60.401 61.300 -0.407 0.000 1.098 287 I CB 1.879 39.498 38.000 -0.635 0.000 1.266 287 I HN 0.562 nan 8.210 nan 0.000 0.434 288 E N 5.080 125.251 120.200 -0.049 0.000 2.212 288 E HA 0.578 4.929 4.350 0.001 0.000 0.268 288 E C -1.516 175.121 176.600 0.062 0.000 0.902 288 E CA -0.712 55.695 56.400 0.011 0.000 0.779 288 E CB 2.327 32.234 29.700 0.346 0.000 1.172 288 E HN 0.488 nan 8.360 nan 0.000 0.409 289 c N 1.848 120.270 118.600 -0.296 0.000 2.498 289 c HA 0.768 5.338 4.570 0.001 0.000 0.316 289 c C 0.012 173.749 174.090 -0.589 0.000 1.209 289 c CA -0.869 55.362 56.329 -0.162 0.000 1.518 289 c CB 0.823 43.352 42.510 0.032 0.000 2.147 289 c HN 0.799 nan 8.230 nan 0.000 0.483 290 A N 1.736 124.306 122.820 -0.417 0.000 2.260 290 A HA 0.747 5.068 4.320 0.001 0.000 0.314 290 A C -0.085 177.461 177.584 -0.064 0.000 1.257 290 A CA -0.164 51.675 52.037 -0.330 0.000 0.871 290 A CB 0.050 18.859 19.000 -0.319 0.000 1.166 290 A HN 1.011 nan 8.150 nan 0.000 0.522 291 c N 0.977 119.566 118.600 -0.017 0.000 3.082 291 c HA 0.784 5.354 4.570 0.001 0.000 0.384 291 c C 0.324 174.433 174.090 0.030 0.000 1.832 291 c CA -0.846 55.496 56.329 0.021 0.000 1.605 291 c CB 1.291 43.827 42.510 0.043 0.000 2.303 291 c HN 0.887 nan 8.230 nan 0.000 0.473 292 R N 1.424 121.946 120.500 0.037 0.000 2.480 292 R HA 0.344 4.685 4.340 0.001 0.000 0.306 292 R C -1.904 174.433 176.300 0.061 0.000 0.958 292 R CA -0.021 56.095 56.100 0.027 0.000 0.861 292 R CB 1.228 31.524 30.300 -0.007 0.000 1.171 292 R HN 0.864 nan 8.270 nan 0.000 0.445 293 D N 3.100 123.500 120.400 0.000 0.000 2.392 293 D HA 0.100 4.740 4.640 0.001 0.000 0.228 293 D C 0.167 176.292 176.300 -0.292 0.000 1.074 293 D CA -0.253 53.692 54.000 -0.091 0.000 0.838 293 D CB 1.330 42.128 40.800 -0.003 0.000 1.067 293 D HN 0.516 nan 8.370 nan 0.000 0.511 294 N N 1.443 119.728 118.700 -0.692 0.000 2.424 294 N HA -0.017 4.724 4.740 0.001 0.000 0.178 294 N C 0.822 176.012 175.510 -0.534 0.000 1.060 294 N CA 0.552 53.285 53.050 -0.529 0.000 0.901 294 N CB 0.549 38.807 38.487 -0.381 0.000 0.979 294 N HN 0.208 nan 8.380 nan 0.000 0.451 295 S N -1.506 113.721 115.700 -0.788 0.000 2.599 295 S HA 0.151 4.622 4.470 0.001 0.000 0.236 295 S C 0.688 174.919 174.600 -0.616 0.000 1.077 295 S CA 0.037 57.791 58.200 -0.743 0.000 0.906 295 S CB -0.026 62.503 63.200 -1.119 0.000 0.804 295 S HN 0.296 nan 8.310 nan 0.000 0.497 296 Y N 1.520 121.767 120.300 -0.087 0.000 2.444 296 Y HA 0.515 5.066 4.550 0.001 0.000 0.252 296 Y C 1.005 176.885 175.900 -0.033 0.000 1.091 296 Y CA -0.278 57.795 58.100 -0.045 0.000 1.276 296 Y CB 0.344 38.791 38.460 -0.021 0.000 1.170 296 Y HN 0.209 nan 8.280 nan 0.000 0.517 297 T N -1.337 113.269 114.554 0.086 0.000 2.749 297 T HA 0.636 4.986 4.350 0.001 0.000 0.310 297 T C -0.230 174.488 174.700 0.030 0.000 1.496 297 T CA -0.019 62.121 62.100 0.067 0.000 1.006 297 T CB 1.156 70.047 68.868 0.037 0.000 1.457 297 T HN -0.055 nan 8.240 nan 0.000 0.497 298 A N 1.500 124.312 122.820 -0.013 0.000 2.308 298 A HA 0.396 4.717 4.320 0.001 0.000 0.217 298 A C 0.660 178.182 177.584 -0.103 0.000 1.216 298 A CA 0.128 52.107 52.037 -0.097 0.000 0.864 298 A CB -0.124 18.722 19.000 -0.257 0.000 0.902 298 A HN 0.586 nan 8.150 nan 0.000 0.499 299 K N 1.124 121.471 120.400 -0.088 0.000 2.205 299 K HA 0.344 4.665 4.320 0.001 0.000 0.279 299 K C -0.445 176.164 176.600 0.014 0.000 1.027 299 K CA -0.432 55.844 56.287 -0.019 0.000 0.932 299 K CB 1.045 33.535 32.500 -0.018 0.000 1.032 299 K HN 0.292 nan 8.250 nan 0.000 0.466 300 R N 3.259 123.776 120.500 0.029 0.000 2.298 300 R HA 0.179 4.520 4.340 0.001 0.000 0.310 300 R C -2.376 173.986 176.300 0.103 0.000 1.068 300 R CA -1.936 54.194 56.100 0.050 0.000 0.957 300 R CB 0.331 30.654 30.300 0.038 0.000 1.003 300 R HN 0.316 nan 8.270 nan 0.000 0.454 301 P HA -0.031 nan 4.420 nan 0.000 0.268 301 P C -1.077 176.351 177.300 0.213 0.000 1.204 301 P CA 0.221 63.406 63.100 0.140 0.000 0.768 301 P CB 0.362 32.133 31.700 0.118 0.000 0.842 302 F N 3.809 123.857 119.950 0.164 0.000 2.477 302 F HA 0.409 4.937 4.527 0.001 0.000 0.335 302 F C -0.824 175.222 175.800 0.411 0.000 1.130 302 F CA -0.753 57.400 58.000 0.255 0.000 0.948 302 F CB 1.165 40.366 39.000 0.334 0.000 1.154 302 F HN -0.028 nan 8.300 nan 0.000 0.439 303 V N 5.886 125.789 119.914 -0.019 0.000 2.427 303 V HA 0.403 4.524 4.120 0.001 0.000 0.286 303 V C -0.524 175.604 176.094 0.056 0.000 1.034 303 V CA -0.920 61.459 62.300 0.132 0.000 0.893 303 V CB 1.539 33.406 31.823 0.073 0.000 0.982 303 V HN 0.597 nan 8.190 nan 0.000 0.452 304 K N 4.976 125.516 120.400 0.234 0.000 2.449 304 K HA 0.549 4.870 4.320 0.001 0.000 0.257 304 K C -1.181 175.396 176.600 -0.039 0.000 0.989 304 K CA -0.476 55.848 56.287 0.063 0.000 0.916 304 K CB 2.134 34.627 32.500 -0.011 0.000 1.136 304 K HN 0.554 nan 8.250 nan 0.000 0.439 305 L N 3.249 124.349 121.223 -0.205 0.000 2.296 305 L HA 0.352 4.693 4.340 0.001 0.000 0.286 305 L C -0.594 176.112 176.870 -0.274 0.000 1.023 305 L CA -0.634 54.002 54.840 -0.341 0.000 0.812 305 L CB 1.046 42.720 42.059 -0.643 0.000 1.223 305 L HN 0.542 nan 8.230 nan 0.000 0.421 306 N N 3.938 122.514 118.700 -0.206 0.000 2.439 306 N HA 0.099 4.840 4.740 0.001 0.000 0.249 306 N C 0.484 175.894 175.510 -0.167 0.000 1.003 306 N CA -0.162 52.803 53.050 -0.141 0.000 0.942 306 N CB 1.956 40.402 38.487 -0.067 0.000 1.115 306 N HN 0.539 nan 8.380 nan 0.000 0.505 307 V N 3.661 123.479 119.914 -0.160 0.000 3.141 307 V HA -0.064 4.056 4.120 0.001 0.000 0.265 307 V C 1.734 177.842 176.094 0.022 0.000 1.126 307 V CA 1.353 63.581 62.300 -0.121 0.000 1.141 307 V CB -0.259 31.538 31.823 -0.042 0.000 0.743 307 V HN 0.660 nan 8.190 nan 0.000 0.492 308 E N 0.007 120.212 120.200 0.008 0.000 2.162 308 E HA -0.062 4.289 4.350 0.001 0.000 0.193 308 E C 2.150 178.764 176.600 0.023 0.000 0.953 308 E CA 1.348 57.764 56.400 0.028 0.000 0.849 308 E CB -0.016 29.697 29.700 0.020 0.000 0.810 308 E HN 0.719 nan 8.360 nan 0.000 0.470 309 T N -1.699 112.859 114.554 0.007 0.000 3.060 309 T HA 0.025 4.376 4.350 0.001 0.000 0.249 309 T C 0.263 174.970 174.700 0.011 0.000 1.079 309 T CA -0.004 62.101 62.100 0.009 0.000 1.013 309 T CB 0.127 68.996 68.868 0.003 0.000 0.975 309 T HN -0.139 nan 8.240 nan 0.000 0.518 310 D N 2.361 122.764 120.400 0.005 0.000 2.699 310 D HA -0.115 4.525 4.640 0.001 0.000 0.239 310 D C -0.163 176.130 176.300 -0.012 0.000 1.136 310 D CA 1.506 55.517 54.000 0.019 0.000 0.668 310 D CB -1.603 39.246 40.800 0.081 0.000 1.060 310 D HN 0.811 nan 8.370 nan 0.000 0.429 311 T N -2.910 111.613 114.554 -0.051 0.000 2.876 311 T HA 0.814 5.165 4.350 0.001 0.000 0.289 311 T C -0.212 174.434 174.700 -0.090 0.000 1.014 311 T CA -0.439 61.634 62.100 -0.045 0.000 0.986 311 T CB 2.664 71.524 68.868 -0.013 0.000 1.021 311 T HN 0.260 nan 8.240 nan 0.000 0.458 312 A N 1.648 124.418 122.820 -0.084 0.000 2.356 312 A HA 0.872 5.193 4.320 0.001 0.000 0.323 312 A C -0.503 177.088 177.584 0.012 0.000 1.119 312 A CA -0.825 51.151 52.037 -0.103 0.000 0.790 312 A CB 1.527 20.395 19.000 -0.219 0.000 1.273 312 A HN 1.016 nan 8.150 nan 0.000 0.452 313 E N 1.268 121.523 120.200 0.092 0.000 2.321 313 E HA 0.603 4.954 4.350 0.001 0.000 0.278 313 E C -1.831 174.874 176.600 0.174 0.000 0.902 313 E CA -0.451 56.019 56.400 0.117 0.000 0.758 313 E CB 1.493 31.290 29.700 0.161 0.000 1.213 313 E HN 0.602 nan 8.360 nan 0.000 0.426 314 I N 3.641 124.216 120.570 0.008 0.000 2.646 314 I HA 0.638 4.809 4.170 0.001 0.000 0.299 314 I C -0.352 175.587 176.117 -0.295 0.000 1.036 314 I CA -0.844 60.451 61.300 -0.008 0.000 1.074 314 I CB 1.894 39.929 38.000 0.059 0.000 1.258 314 I HN 0.555 nan 8.210 nan 0.000 0.430 315 R N 4.383 124.674 120.500 -0.349 0.000 2.739 315 R HA 0.468 4.809 4.340 0.001 0.000 0.266 315 R C -1.844 174.336 176.300 -0.200 0.000 1.044 315 R CA -1.102 54.727 56.100 -0.452 0.000 0.885 315 R CB 0.832 30.642 30.300 -0.816 0.000 1.260 315 R HN 0.418 nan 8.270 nan 0.000 0.477 316 L N 2.057 123.220 121.223 -0.100 0.000 2.514 316 L HA 0.144 4.485 4.340 0.001 0.000 0.280 316 L C 0.696 177.622 176.870 0.093 0.000 1.223 316 L CA 0.230 55.086 54.840 0.027 0.000 0.864 316 L CB 0.079 42.137 42.059 -0.002 0.000 1.118 316 L HN 0.476 nan 8.230 nan 0.000 0.494 317 M N 2.179 121.850 119.600 0.119 0.000 2.246 317 M HA -0.025 4.456 4.480 0.001 0.000 0.350 317 M C 1.033 177.340 176.300 0.012 0.000 1.406 317 M CA -0.020 55.304 55.300 0.039 0.000 1.089 317 M CB 0.830 33.397 32.600 -0.054 0.000 1.782 317 M HN 0.788 nan 8.290 nan 0.000 0.457 318 c N 2.446 121.044 118.600 -0.003 0.000 2.448 318 c HA -0.042 4.529 4.570 0.001 0.000 0.280 318 c C 1.735 175.811 174.090 -0.024 0.000 1.398 318 c CA 0.621 56.950 56.329 0.001 0.000 1.774 318 c CB -0.579 41.933 42.510 0.002 0.000 1.888 318 c HN 0.914 nan 8.230 nan 0.000 0.519 319 T N 0.366 114.861 114.554 -0.098 0.000 2.923 319 T HA -0.066 4.285 4.350 0.001 0.000 0.320 319 T C 1.147 175.723 174.700 -0.207 0.000 1.074 319 T CA 0.768 62.765 62.100 -0.170 0.000 1.131 319 T CB 0.341 69.044 68.868 -0.275 0.000 1.058 319 T HN 0.632 nan 8.240 nan 0.000 0.535 320 K N 1.792 122.016 120.400 -0.292 0.000 2.148 320 K HA -0.037 4.284 4.320 0.001 0.000 0.204 320 K C 1.011 177.065 176.600 -0.909 0.000 1.050 320 K CA 1.116 57.116 56.287 -0.477 0.000 0.942 320 K CB -0.033 32.275 32.500 -0.321 0.000 0.724 320 K HN 0.595 nan 8.250 nan 0.000 0.446 321 T N 2.504 116.673 114.554 -0.641 0.000 3.781 321 T HA 0.089 4.440 4.350 0.001 0.000 0.286 321 T C -0.605 173.763 174.700 -0.553 0.000 1.277 321 T CA -0.244 61.465 62.100 -0.652 0.000 1.136 321 T CB -0.597 67.882 68.868 -0.648 0.000 1.202 321 T HN -0.009 nan 8.240 nan 0.000 0.884 322 Y N 1.390 121.543 120.300 -0.246 0.000 2.717 322 Y HA 0.058 4.608 4.550 0.001 0.000 0.330 322 Y C 1.284 177.053 175.900 -0.219 0.000 1.217 322 Y CA -1.005 56.968 58.100 -0.213 0.000 1.506 322 Y CB -0.032 38.320 38.460 -0.180 0.000 1.268 322 Y HN 0.450 nan 8.280 nan 0.000 0.561 323 L N 1.166 122.362 121.223 -0.045 0.000 2.616 323 L HA 0.144 4.484 4.340 0.001 0.000 0.229 323 L C 0.609 177.468 176.870 -0.019 0.000 1.110 323 L CA 0.010 54.813 54.840 -0.062 0.000 0.884 323 L CB 0.034 42.043 42.059 -0.084 0.000 1.115 323 L HN 0.572 nan 8.230 nan 0.000 0.481 324 D N 0.172 120.559 120.400 -0.022 0.000 2.398 324 D HA 0.262 4.903 4.640 0.001 0.000 0.247 324 D C -0.347 175.915 176.300 -0.062 0.000 1.227 324 D CA 0.397 54.376 54.000 -0.035 0.000 0.980 324 D CB 1.254 42.028 40.800 -0.044 0.000 1.106 324 D HN -0.188 nan 8.370 nan 0.000 0.493 325 T N 2.041 116.556 114.554 -0.066 0.000 2.991 325 T HA 0.412 4.763 4.350 0.001 0.000 0.303 325 T C -2.505 172.148 174.700 -0.078 0.000 1.015 325 T CA -1.024 61.022 62.100 -0.091 0.000 1.007 325 T CB 2.194 71.016 68.868 -0.076 0.000 1.034 325 T HN 0.259 nan 8.240 nan 0.000 0.446 326 P HA 0.546 nan 4.420 nan 0.000 0.276 326 P C -0.814 176.282 177.300 -0.340 0.000 1.261 326 P CA -0.670 62.327 63.100 -0.171 0.000 0.800 326 P CB 1.070 32.722 31.700 -0.080 0.000 1.066 327 R N -0.684 119.454 120.500 -0.602 0.000 2.716 327 R HA 0.633 4.974 4.340 0.001 0.000 0.271 327 R C -3.043 172.654 176.300 -1.004 0.000 1.028 327 R CA -1.826 53.782 56.100 -0.820 0.000 0.883 327 R CB 0.900 31.003 30.300 -0.329 0.000 1.250 327 R HN 0.182 nan 8.270 nan 0.000 0.465 328 P HA 0.213 nan 4.420 nan 0.000 0.306 328 P C -0.879 176.358 177.300 -0.105 0.000 1.309 328 P CA -0.341 62.496 63.100 -0.438 0.000 0.759 328 P CB 0.313 31.972 31.700 -0.068 0.000 1.314 329 D N -0.064 120.335 120.400 -0.001 0.000 2.400 329 D HA 0.055 4.696 4.640 0.001 0.000 0.238 329 D C -0.032 176.302 176.300 0.056 0.000 1.157 329 D CA 0.592 54.599 54.000 0.013 0.000 0.889 329 D CB -0.154 40.660 40.800 0.024 0.000 1.199 329 D HN 0.219 nan 8.370 nan 0.000 0.436 330 D N -0.473 119.876 120.400 -0.084 0.000 2.423 330 D HA 0.302 4.943 4.640 0.001 0.000 0.238 330 D C 1.512 177.700 176.300 -0.187 0.000 1.142 330 D CA 0.825 54.644 54.000 -0.302 0.000 0.884 330 D CB 0.704 41.322 40.800 -0.303 0.000 1.199 330 D HN 0.549 nan 8.370 nan 0.000 0.438 331 G N 1.427 110.044 108.800 -0.304 0.000 2.189 331 G HA2 -0.385 3.576 3.960 0.001 0.000 0.267 331 G HA3 -0.385 3.576 3.960 0.001 0.000 0.267 331 G C 1.362 176.337 174.900 0.126 0.000 0.975 331 G CA 0.968 46.034 45.100 -0.058 0.000 0.644 331 G HN 0.507 nan 8.290 nan 0.000 0.537 332 S N -0.670 115.175 115.700 0.241 0.000 2.419 332 S HA 0.150 4.621 4.470 0.001 0.000 0.233 332 S C 1.290 175.997 174.600 0.178 0.000 1.016 332 S CA 0.807 59.131 58.200 0.206 0.000 0.974 332 S CB -0.191 63.144 63.200 0.224 0.000 0.786 332 S HN 0.518 nan 8.310 nan 0.000 0.492 333 I N 2.016 122.723 120.570 0.228 0.000 2.352 333 I HA 0.317 4.488 4.170 0.001 0.000 0.290 333 I C 0.471 176.640 176.117 0.086 0.000 1.036 333 I CA -0.634 60.719 61.300 0.088 0.000 1.336 333 I CB 1.130 39.090 38.000 -0.066 0.000 1.407 333 I HN 0.176 nan 8.210 nan 0.000 0.497 334 A N 4.893 127.742 122.820 0.049 0.000 2.272 334 A HA 0.855 5.176 4.320 0.001 0.000 0.275 334 A C 0.596 178.192 177.584 0.020 0.000 1.096 334 A CA 0.397 52.454 52.037 0.034 0.000 0.822 334 A CB 0.357 19.371 19.000 0.023 0.000 1.088 334 A HN 1.061 nan 8.150 nan 0.000 0.495 335 G N -0.453 108.355 108.800 0.014 0.000 2.610 335 G HA2 0.090 4.051 3.960 0.001 0.000 0.304 335 G HA3 0.090 4.051 3.960 0.001 0.000 0.304 335 G C -2.696 172.208 174.900 0.005 0.000 1.309 335 G CA -0.286 44.816 45.100 0.004 0.000 0.906 335 G HN 0.997 nan 8.290 nan 0.000 0.521 336 P HA 0.399 nan 4.420 nan 0.000 0.277 336 P C 1.390 178.689 177.300 -0.002 0.000 1.271 336 P CA 0.068 63.166 63.100 -0.003 0.000 0.795 336 P CB 0.613 32.307 31.700 -0.011 0.000 1.101 337 c N 0.084 118.684 118.600 -0.000 0.000 2.392 337 c HA -0.151 4.420 4.570 0.001 0.000 0.276 337 c C 2.235 176.317 174.090 -0.013 0.000 1.212 337 c CA 1.538 57.869 56.329 0.002 0.000 1.791 337 c CB -1.493 41.020 42.510 0.005 0.000 2.063 337 c HN 0.698 nan 8.230 nan 0.000 0.481 338 E N 1.061 121.243 120.200 -0.031 0.000 2.502 338 E HA 0.006 4.357 4.350 0.001 0.000 0.194 338 E C 0.182 176.757 176.600 -0.042 0.000 1.062 338 E CA 0.281 56.651 56.400 -0.049 0.000 0.867 338 E CB -0.167 29.492 29.700 -0.068 0.000 0.888 338 E HN 0.521 nan 8.360 nan 0.000 0.510 339 S N 1.582 117.265 115.700 -0.028 0.000 2.531 339 S HA 0.132 4.602 4.470 0.001 0.000 0.279 339 S C 0.584 175.165 174.600 -0.033 0.000 1.305 339 S CA -0.389 57.793 58.200 -0.029 0.000 1.058 339 S CB 1.038 64.227 63.200 -0.019 0.000 0.899 339 S HN 0.320 nan 8.310 nan 0.000 0.493 340 N N 1.851 120.532 118.700 -0.031 0.000 2.207 340 N HA 0.184 4.925 4.740 0.001 0.000 0.182 340 N C 1.128 176.625 175.510 -0.022 0.000 1.020 340 N CA 0.387 53.427 53.050 -0.016 0.000 0.858 340 N CB -0.066 38.425 38.487 0.006 0.000 0.991 340 N HN 0.859 nan 8.380 nan 0.000 0.427 341 G N 0.982 109.768 108.800 -0.024 0.000 2.642 341 G HA2 -0.235 3.726 3.960 0.001 0.000 0.231 341 G HA3 -0.235 3.726 3.960 0.001 0.000 0.231 341 G C -1.251 173.632 174.900 -0.028 0.000 1.338 341 G CA -0.506 44.584 45.100 -0.017 0.000 0.883 341 G HN 0.176 nan 8.290 nan 0.000 0.570 342 D N 0.641 121.002 120.400 -0.065 0.000 2.399 342 D HA 0.342 4.983 4.640 0.001 0.000 0.241 342 D C 1.680 177.858 176.300 -0.202 0.000 1.133 342 D CA 0.026 53.872 54.000 -0.256 0.000 0.890 342 D CB 0.931 41.373 40.800 -0.598 0.000 1.201 342 D HN 0.562 nan 8.370 nan 0.000 0.432 343 K N 0.832 121.121 120.400 -0.185 0.000 2.074 343 K HA -0.186 4.135 4.320 0.001 0.000 0.209 343 K C 0.104 176.714 176.600 0.017 0.000 1.048 343 K CA 0.914 57.163 56.287 -0.064 0.000 0.926 343 K CB -0.152 32.300 32.500 -0.079 0.000 0.713 343 K HN 0.578 nan 8.250 nan 0.000 0.444 344 W N 0.523 121.781 121.300 -0.070 0.000 6.199 344 W HA -0.184 4.477 4.660 0.001 0.000 0.416 344 W C -0.610 175.854 176.519 -0.091 0.000 1.636 344 W CA -0.813 56.485 57.345 -0.077 0.000 1.040 344 W CB -1.632 27.775 29.460 -0.089 0.000 2.854 344 W HN 0.100 nan 8.180 nan 0.000 1.467 345 L N 1.827 123.077 121.223 0.047 0.000 2.776 345 L HA 0.262 4.603 4.340 0.001 0.000 0.283 345 L C 1.146 178.018 176.870 0.004 0.000 1.194 345 L CA 2.332 57.161 54.840 -0.017 0.000 0.947 345 L CB -0.567 41.465 42.059 -0.044 0.000 1.255 345 L HN 0.486 nan 8.230 nan 0.000 0.481 346 G N 2.174 110.946 108.800 -0.046 0.000 2.331 346 G HA2 0.521 4.482 3.960 0.001 0.000 0.402 346 G HA3 0.521 4.482 3.960 0.001 0.000 0.402 346 G C -0.474 174.397 174.900 -0.049 0.000 1.275 346 G CA -0.390 44.686 45.100 -0.040 0.000 1.003 346 G HN 1.469 nan 8.290 nan 0.000 0.500 347 G N -1.500 107.279 108.800 -0.035 0.000 2.335 347 G HA2 0.699 4.660 3.960 0.001 0.000 0.291 347 G HA3 0.699 4.660 3.960 0.001 0.000 0.291 347 G C -1.639 173.254 174.900 -0.013 0.000 1.261 347 G CA 0.355 45.434 45.100 -0.036 0.000 0.871 347 G HN 1.951 nan 8.290 nan 0.000 0.491 348 I N -0.527 120.031 120.570 -0.020 0.000 2.842 348 I HA 0.429 4.600 4.170 0.001 0.000 0.296 348 I C -0.897 175.137 176.117 -0.137 0.000 1.538 348 I CA -0.868 60.424 61.300 -0.014 0.000 0.994 348 I CB 2.140 40.160 38.000 0.032 0.000 1.372 348 I HN 0.594 nan 8.210 nan 0.000 0.478 349 K N 3.633 123.767 120.400 -0.444 0.000 2.368 349 K HA 0.482 4.803 4.320 0.001 0.000 0.282 349 K C -0.303 176.231 176.600 -0.110 0.000 1.035 349 K CA 0.050 56.084 56.287 -0.421 0.000 0.973 349 K CB 0.958 32.917 32.500 -0.902 0.000 0.957 349 K HN 0.754 nan 8.250 nan 0.000 0.474 350 G N 1.900 110.706 108.800 0.011 0.000 2.448 350 G HA2 0.488 4.449 3.960 0.001 0.000 0.324 350 G HA3 0.488 4.449 3.960 0.001 0.000 0.324 350 G C -0.408 174.607 174.900 0.191 0.000 1.203 350 G CA -0.877 44.289 45.100 0.111 0.000 0.954 350 G HN 0.709 nan 8.290 nan 0.000 0.480 351 G N -0.768 108.154 108.800 0.203 0.000 2.491 351 G HA2 0.489 4.450 3.960 0.001 0.000 0.242 351 G HA3 0.489 4.450 3.960 0.001 0.000 0.242 351 G C -1.120 173.971 174.900 0.318 0.000 1.266 351 G CA -0.055 45.172 45.100 0.212 0.000 0.844 351 G HN 0.918 nan 8.290 nan 0.000 0.571 352 F N 2.109 122.098 119.950 0.065 0.000 2.683 352 F HA 0.516 5.044 4.527 0.001 0.000 0.333 352 F C -1.425 174.338 175.800 -0.062 0.000 1.160 352 F CA -1.033 56.936 58.000 -0.051 0.000 1.099 352 F CB 1.133 40.130 39.000 -0.005 0.000 1.344 352 F HN 0.639 nan 8.300 nan 0.000 0.534 353 V N 5.458 124.948 119.914 -0.706 0.000 3.087 353 V HA 0.581 4.702 4.120 0.001 0.000 0.306 353 V C -1.520 174.220 176.094 -0.592 0.000 1.187 353 V CA -0.487 61.463 62.300 -0.583 0.000 0.999 353 V CB 2.398 34.130 31.823 -0.151 0.000 1.049 353 V HN 0.892 nan 8.190 nan 0.000 0.431 354 H N 2.726 121.633 119.070 -0.271 0.000 2.483 354 H HA 0.614 5.171 4.556 0.001 0.000 0.338 354 H C -0.374 175.018 175.328 0.106 0.000 1.152 354 H CA -0.240 55.764 56.048 -0.073 0.000 1.264 354 H CB 1.306 31.029 29.762 -0.064 0.000 1.510 354 H HN 0.624 nan 8.280 nan 0.000 0.530 355 Q N 2.353 122.351 119.800 0.331 0.000 2.558 355 Q HA 0.289 4.630 4.340 0.001 0.000 0.252 355 Q C -0.965 175.190 176.000 0.258 0.000 1.015 355 Q CA -0.781 55.218 55.803 0.327 0.000 0.720 355 Q CB 0.422 29.495 28.738 0.559 0.000 1.215 355 Q HN 0.594 nan 8.270 nan 0.000 0.500 356 R N 3.062 123.673 120.500 0.185 0.000 2.267 356 R HA 0.413 4.754 4.340 0.001 0.000 0.319 356 R C -0.148 176.224 176.300 0.120 0.000 1.067 356 R CA 0.420 56.604 56.100 0.139 0.000 0.936 356 R CB 0.849 31.204 30.300 0.091 0.000 1.006 356 R HN 0.468 nan 8.270 nan 0.000 0.452 357 M N 1.122 120.793 119.600 0.119 0.000 2.724 357 M HA 0.357 4.837 4.480 0.001 0.000 0.310 357 M C 0.974 177.312 176.300 0.063 0.000 1.217 357 M CA -0.821 54.534 55.300 0.091 0.000 0.894 357 M CB 1.892 34.554 32.600 0.104 0.000 1.719 357 M HN 0.670 nan 8.290 nan 0.000 0.479 358 A N 0.657 123.502 122.820 0.043 0.000 1.908 358 A HA -0.142 4.179 4.320 0.001 0.000 0.218 358 A C 2.121 179.723 177.584 0.030 0.000 1.181 358 A CA 2.625 54.679 52.037 0.029 0.000 0.627 358 A CB -0.840 18.171 19.000 0.018 0.000 0.818 358 A HN 0.930 nan 8.150 nan 0.000 0.445 359 S N -2.056 113.663 115.700 0.032 0.000 2.456 359 S HA 0.215 4.685 4.470 0.001 0.000 0.224 359 S C 0.747 175.372 174.600 0.042 0.000 1.035 359 S CA 0.577 58.793 58.200 0.028 0.000 0.940 359 S CB 0.076 63.285 63.200 0.015 0.000 0.799 359 S HN 0.497 nan 8.310 nan 0.000 0.508 360 K N -0.227 120.214 120.400 0.068 0.000 2.482 360 K HA 0.628 4.949 4.320 0.001 0.000 0.257 360 K C -2.063 174.633 176.600 0.160 0.000 0.969 360 K CA -0.912 55.439 56.287 0.107 0.000 0.842 360 K CB 2.221 34.779 32.500 0.097 0.000 1.359 360 K HN 0.203 nan 8.250 nan 0.000 0.441 361 I N 1.638 122.319 120.570 0.184 0.000 2.436 361 I HA 0.386 4.557 4.170 0.001 0.000 0.289 361 I C -0.347 175.871 176.117 0.167 0.000 1.010 361 I CA -0.534 60.878 61.300 0.186 0.000 1.098 361 I CB 1.672 39.763 38.000 0.152 0.000 1.266 361 I HN 0.760 nan 8.210 nan 0.000 0.434 362 G N 6.998 115.876 108.800 0.130 0.000 2.322 362 G HA2 0.480 4.441 3.960 0.001 0.000 0.309 362 G HA3 0.480 4.441 3.960 0.001 0.000 0.309 362 G C -0.594 174.147 174.900 -0.266 0.000 1.121 362 G CA -0.559 44.341 45.100 -0.333 0.000 0.886 362 G HN 0.577 nan 8.290 nan 0.000 0.447 363 R N 1.811 122.024 120.500 -0.478 0.000 2.288 363 R HA 0.223 4.564 4.340 0.001 0.000 0.326 363 R C -1.277 174.652 176.300 -0.620 0.000 0.959 363 R CA -0.535 55.339 56.100 -0.376 0.000 0.834 363 R CB 1.644 31.889 30.300 -0.092 0.000 1.157 363 R HN 0.545 nan 8.270 nan 0.000 0.470 364 W N 3.332 124.312 121.300 -0.534 0.000 2.361 364 W HA 0.343 5.004 4.660 0.001 0.000 0.309 364 W C -0.309 175.948 176.519 -0.436 0.000 1.122 364 W CA -0.252 56.827 57.345 -0.443 0.000 1.208 364 W CB 0.649 29.845 29.460 -0.439 0.000 1.246 364 W HN 0.424 nan 8.180 nan 0.000 0.490 365 Y N 1.409 121.838 120.300 0.215 0.000 2.524 365 Y HA 0.599 5.150 4.550 0.001 0.000 0.344 365 Y C 0.356 176.362 175.900 0.177 0.000 1.012 365 Y CA -1.267 56.968 58.100 0.224 0.000 1.068 365 Y CB 2.142 40.699 38.460 0.161 0.000 1.249 365 Y HN 0.327 nan 8.280 nan 0.000 0.468 366 S N 2.999 118.889 115.700 0.317 0.000 2.542 366 S HA 0.889 5.360 4.470 0.001 0.000 0.293 366 S C -1.144 173.581 174.600 0.209 0.000 1.089 366 S CA -0.953 57.371 58.200 0.207 0.000 0.961 366 S CB 2.711 65.975 63.200 0.108 0.000 1.062 366 S HN 0.853 nan 8.310 nan 0.000 0.483 367 R N 0.693 121.305 120.500 0.186 0.000 2.663 367 R HA 0.400 4.740 4.340 0.001 0.000 0.267 367 R C -0.898 175.466 176.300 0.107 0.000 1.038 367 R CA -0.330 55.852 56.100 0.136 0.000 0.886 367 R CB 1.058 31.428 30.300 0.115 0.000 1.249 367 R HN 0.936 nan 8.270 nan 0.000 0.463 368 T N 0.422 115.017 114.554 0.068 0.000 2.937 368 T HA 0.072 4.423 4.350 0.001 0.000 0.316 368 T C 1.368 176.093 174.700 0.043 0.000 1.079 368 T CA -0.032 62.097 62.100 0.049 0.000 1.131 368 T CB 0.662 69.538 68.868 0.014 0.000 1.000 368 T HN 0.714 nan 8.240 nan 0.000 0.549 369 M N 1.959 121.580 119.600 0.036 0.000 2.123 369 M HA 0.034 4.515 4.480 0.001 0.000 0.263 369 M C 1.423 177.729 176.300 0.011 0.000 1.069 369 M CA 1.085 56.402 55.300 0.028 0.000 1.133 369 M CB -0.064 32.548 32.600 0.021 0.000 1.356 369 M HN 0.743 nan 8.290 nan 0.000 0.415 370 S N 0.392 116.093 115.700 0.002 0.000 2.548 370 S HA 0.087 4.558 4.470 0.001 0.000 0.277 370 S C 0.705 175.281 174.600 -0.041 0.000 1.315 370 S CA -0.265 57.926 58.200 -0.015 0.000 1.050 370 S CB 0.938 64.131 63.200 -0.011 0.000 0.918 370 S HN 0.382 nan 8.310 nan 0.000 0.497 371 K N 1.707 122.069 120.400 -0.062 0.000 2.217 371 K HA -0.025 4.296 4.320 0.001 0.000 0.202 371 K C 1.850 178.365 176.600 -0.142 0.000 1.051 371 K CA 1.593 57.811 56.287 -0.114 0.000 0.952 371 K CB 0.020 32.436 32.500 -0.140 0.000 0.736 371 K HN 0.855 nan 8.250 nan 0.000 0.453 372 T N -3.267 111.229 114.554 -0.096 0.000 2.969 372 T HA 0.180 4.531 4.350 0.001 0.000 0.250 372 T C 0.323 174.984 174.700 -0.065 0.000 1.021 372 T CA -0.396 61.658 62.100 -0.077 0.000 1.003 372 T CB 0.131 68.977 68.868 -0.036 0.000 1.040 372 T HN -0.096 nan 8.240 nan 0.000 0.492 373 N N 0.776 119.439 118.700 -0.062 0.000 2.328 373 N HA 0.464 5.205 4.740 0.001 0.000 0.299 373 N C -0.590 174.864 175.510 -0.095 0.000 1.179 373 N CA -1.006 51.999 53.050 -0.074 0.000 0.793 373 N CB 1.331 39.799 38.487 -0.031 0.000 1.366 373 N HN 0.019 nan 8.380 nan 0.000 0.493 374 R N 1.374 121.767 120.500 -0.177 0.000 4.792 374 R HA 0.243 4.584 4.340 0.001 0.000 0.205 374 R C -0.558 175.743 176.300 0.001 0.000 1.875 374 R CA 0.087 56.060 56.100 -0.211 0.000 1.588 374 R CB -0.730 29.127 30.300 -0.738 0.000 1.401 374 R HN 0.394 nan 8.270 nan 0.000 0.834 375 M N 0.421 120.041 119.600 0.033 0.000 2.383 375 M HA 0.401 4.881 4.480 0.001 0.000 0.325 375 M C 0.627 176.965 176.300 0.063 0.000 1.092 375 M CA -0.405 54.942 55.300 0.078 0.000 0.961 375 M CB 1.677 34.311 32.600 0.057 0.000 1.672 375 M HN 0.564 nan 8.290 nan 0.000 0.438 376 G N 2.700 111.546 108.800 0.077 0.000 2.846 376 G HA2 -0.006 3.955 3.960 0.001 0.000 0.660 376 G HA3 -0.006 3.955 3.960 0.001 0.000 0.660 376 G C -1.252 173.685 174.900 0.062 0.000 1.464 376 G CA -0.675 44.459 45.100 0.057 0.000 0.891 376 G HN 0.720 nan 8.290 nan 0.000 0.552 377 M N 0.397 120.020 119.600 0.038 0.000 2.294 377 M HA 0.574 5.055 4.480 0.001 0.000 0.280 377 M C -0.807 175.475 176.300 -0.029 0.000 1.085 377 M CA -0.372 54.947 55.300 0.030 0.000 0.969 377 M CB 1.872 34.500 32.600 0.048 0.000 1.770 377 M HN 0.702 nan 8.290 nan 0.000 0.485 378 E N 2.896 123.085 120.200 -0.019 0.000 2.221 378 E HA 0.613 4.964 4.350 0.001 0.000 0.268 378 E C -1.445 175.062 176.600 -0.155 0.000 0.933 378 E CA -0.871 55.457 56.400 -0.120 0.000 0.809 378 E CB 2.248 31.888 29.700 -0.100 0.000 1.190 378 E HN 0.612 nan 8.360 nan 0.000 0.406 379 L N 3.381 124.416 121.223 -0.313 0.000 2.307 379 L HA 0.461 4.802 4.340 0.001 0.000 0.284 379 L C -1.450 175.181 176.870 -0.398 0.000 1.023 379 L CA -0.516 54.176 54.840 -0.248 0.000 0.810 379 L CB 0.540 42.452 42.059 -0.245 0.000 1.231 379 L HN 0.668 nan 8.230 nan 0.000 0.423 380 Y N 2.616 122.928 120.300 0.021 0.000 2.512 380 Y HA 0.571 5.122 4.550 0.001 0.000 0.348 380 Y C -0.228 175.606 175.900 -0.110 0.000 0.990 380 Y CA -0.542 57.550 58.100 -0.014 0.000 1.033 380 Y CB 2.483 40.955 38.460 0.019 0.000 1.259 380 Y HN 0.273 nan 8.280 nan 0.000 0.461 381 V N 3.495 123.330 119.914 -0.133 0.000 3.102 381 V HA 0.744 4.865 4.120 0.001 0.000 0.312 381 V C -1.429 174.446 176.094 -0.365 0.000 1.135 381 V CA -0.681 61.259 62.300 -0.601 0.000 1.022 381 V CB 2.277 33.293 31.823 -1.344 0.000 1.056 381 V HN 0.772 nan 8.190 nan 0.000 0.436 382 R N 3.148 123.335 120.500 -0.521 0.000 2.522 382 R HA 0.338 4.679 4.340 0.001 0.000 0.273 382 R C -2.312 173.732 176.300 -0.427 0.000 1.133 382 R CA -0.377 55.555 56.100 -0.281 0.000 0.969 382 R CB 1.711 31.969 30.300 -0.071 0.000 1.235 382 R HN 0.778 nan 8.270 nan 0.000 0.433 383 Y N 3.346 123.580 120.300 -0.110 0.000 2.328 383 Y HA 0.227 4.778 4.550 0.001 0.000 0.337 383 Y C 0.671 176.549 175.900 -0.038 0.000 1.008 383 Y CA 0.227 58.284 58.100 -0.072 0.000 1.129 383 Y CB 0.975 39.398 38.460 -0.063 0.000 1.185 383 Y HN 0.659 nan 8.280 nan 0.000 0.476 384 D N 0.769 121.230 120.400 0.102 0.000 4.488 384 D HA -0.100 4.541 4.640 0.001 0.000 0.303 384 D C 0.449 176.753 176.300 0.008 0.000 2.374 384 D CA 1.603 55.637 54.000 0.057 0.000 1.117 384 D CB -0.696 40.143 40.800 0.065 0.000 1.102 384 D HN 1.094 nan 8.370 nan 0.000 1.284 385 G N -0.121 108.673 108.800 -0.010 0.000 2.660 385 G HA2 0.187 4.148 3.960 0.001 0.000 0.247 385 G HA3 0.187 4.148 3.960 0.001 0.000 0.247 385 G C -1.439 173.413 174.900 -0.079 0.000 1.328 385 G CA 0.382 45.458 45.100 -0.039 0.000 0.884 385 G HN 0.883 nan 8.290 nan 0.000 0.531 386 D N 0.202 120.539 120.400 -0.105 0.000 2.549 386 D HA 0.582 5.223 4.640 0.001 0.000 0.251 386 D C -1.293 174.876 176.300 -0.220 0.000 1.153 386 D CA -1.997 51.898 54.000 -0.175 0.000 0.861 386 D CB 1.936 42.676 40.800 -0.100 0.000 1.207 386 D HN -0.004 nan 8.370 nan 0.000 0.543 387 P HA -0.081 nan 4.420 nan 0.000 0.218 387 P C 1.084 178.284 177.300 -0.168 0.000 1.146 387 P CA 0.855 63.663 63.100 -0.487 0.000 0.813 387 P CB 0.136 31.102 31.700 -1.224 0.000 0.778 388 W N -0.193 120.948 121.300 -0.264 0.000 2.436 388 W HA 0.042 4.703 4.660 0.001 0.000 0.284 388 W C 1.896 178.358 176.519 -0.095 0.000 1.225 388 W CA 1.897 59.159 57.345 -0.138 0.000 1.271 388 W CB -1.966 27.450 29.460 -0.073 0.000 1.114 388 W HN 0.133 nan 8.180 nan 0.000 0.559 389 T N -4.246 110.386 114.554 0.130 0.000 3.040 389 T HA 0.141 4.492 4.350 0.001 0.000 0.266 389 T C -0.304 174.401 174.700 0.007 0.000 1.005 389 T CA -0.221 61.916 62.100 0.062 0.000 0.906 389 T CB 0.003 68.909 68.868 0.064 0.000 1.082 389 T HN -0.272 nan 8.240 nan 0.000 0.531 390 D N 2.379 122.763 120.400 -0.026 0.000 2.380 390 D HA 0.333 4.974 4.640 0.001 0.000 0.230 390 D C 1.176 177.439 176.300 -0.062 0.000 1.154 390 D CA -0.084 53.886 54.000 -0.051 0.000 0.859 390 D CB 1.289 42.043 40.800 -0.077 0.000 1.045 390 D HN 0.317 nan 8.370 nan 0.000 0.495 391 S N 1.990 117.661 115.700 -0.049 0.000 2.527 391 S HA -0.042 4.429 4.470 0.001 0.000 0.222 391 S C 0.638 175.186 174.600 -0.085 0.000 0.985 391 S CA -0.236 57.931 58.200 -0.056 0.000 0.921 391 S CB 0.143 63.323 63.200 -0.033 0.000 0.772 391 S HN 0.295 nan 8.310 nan 0.000 0.529 392 D N 2.663 123.013 120.400 -0.083 0.000 2.400 392 D HA 0.431 5.072 4.640 0.001 0.000 0.238 392 D C 0.420 176.640 176.300 -0.134 0.000 1.157 392 D CA 0.550 54.495 54.000 -0.091 0.000 0.889 392 D CB 0.856 41.615 40.800 -0.069 0.000 1.199 392 D HN 0.475 nan 8.370 nan 0.000 0.436 393 A N 1.700 124.439 122.820 -0.134 0.000 2.386 393 A HA 0.266 4.587 4.320 0.001 0.000 0.248 393 A C -0.042 177.454 177.584 -0.146 0.000 1.082 393 A CA -0.407 51.525 52.037 -0.175 0.000 0.789 393 A CB 0.244 19.159 19.000 -0.143 0.000 1.025 393 A HN 0.382 nan 8.150 nan 0.000 0.490 394 L N 0.734 121.837 121.223 -0.201 0.000 2.456 394 L HA 0.356 4.697 4.340 0.001 0.000 0.257 394 L C 0.968 177.869 176.870 0.051 0.000 1.162 394 L CA 0.607 55.379 54.840 -0.113 0.000 0.808 394 L CB 0.794 42.726 42.059 -0.212 0.000 1.136 394 L HN 0.728 nan 8.230 nan 0.000 0.466 395 T N 2.642 117.259 114.554 0.104 0.000 2.771 395 T HA 0.329 4.680 4.350 0.001 0.000 0.291 395 T C -0.140 174.663 174.700 0.172 0.000 0.954 395 T CA -0.563 61.606 62.100 0.114 0.000 1.045 395 T CB 0.644 69.526 68.868 0.024 0.000 0.917 395 T HN 0.339 nan 8.240 nan 0.000 0.484 396 L N 3.542 124.832 121.223 0.112 0.000 2.513 396 L HA 0.242 4.583 4.340 0.001 0.000 0.272 396 L C 1.093 177.844 176.870 -0.198 0.000 1.187 396 L CA 0.760 55.444 54.840 -0.260 0.000 0.895 396 L CB 0.816 42.794 42.059 -0.135 0.000 1.147 396 L HN 0.674 nan 8.230 nan 0.000 0.483 397 S N 2.826 118.357 115.700 -0.282 0.000 2.603 397 S HA 0.594 5.065 4.470 0.001 0.000 0.232 397 S C 0.198 174.745 174.600 -0.088 0.000 1.016 397 S CA 0.233 58.378 58.200 -0.092 0.000 0.976 397 S CB -0.430 62.795 63.200 0.041 0.000 0.921 397 S HN 1.346 nan 8.310 nan 0.000 0.516 398 G N 0.164 108.853 108.800 -0.184 0.000 2.321 398 G HA2 0.155 4.116 3.960 0.001 0.000 0.339 398 G HA3 0.155 4.116 3.960 0.001 0.000 0.339 398 G C -1.547 173.244 174.900 -0.182 0.000 1.518 398 G CA -0.635 44.384 45.100 -0.135 0.000 0.994 398 G HN 0.271 nan 8.290 nan 0.000 0.668 399 V N 2.967 122.811 119.914 -0.117 0.000 2.353 399 V HA 0.295 4.416 4.120 0.001 0.000 0.264 399 V C 1.468 177.482 176.094 -0.134 0.000 1.049 399 V CA -0.036 62.200 62.300 -0.107 0.000 0.896 399 V CB 0.930 32.727 31.823 -0.042 0.000 1.025 399 V HN 0.772 nan 8.190 nan 0.000 0.475 400 M N 3.991 123.448 119.600 -0.238 0.000 2.287 400 M HA 0.123 4.604 4.480 0.001 0.000 0.266 400 M C 0.050 176.334 176.300 -0.027 0.000 1.079 400 M CA 1.217 56.291 55.300 -0.377 0.000 1.146 400 M CB 0.323 32.521 32.600 -0.669 0.000 1.374 400 M HN 0.437 nan 8.290 nan 0.000 0.435 401 V N 0.447 120.353 119.914 -0.014 0.000 2.686 401 V HA 0.270 4.391 4.120 0.001 0.000 0.306 401 V C -0.094 176.011 176.094 0.018 0.000 1.065 401 V CA -1.135 61.187 62.300 0.036 0.000 0.894 401 V CB 1.855 33.719 31.823 0.070 0.000 1.004 401 V HN 0.348 nan 8.190 nan 0.000 0.424 402 S N 3.674 119.384 115.700 0.015 0.000 2.624 402 S HA 0.411 4.882 4.470 0.001 0.000 0.263 402 S C 1.165 175.779 174.600 0.023 0.000 1.287 402 S CA -0.232 57.976 58.200 0.012 0.000 0.990 402 S CB 0.694 63.896 63.200 0.004 0.000 0.950 402 S HN 0.734 nan 8.310 nan 0.000 0.561 403 I N -1.608 118.974 120.570 0.020 0.000 2.700 403 I HA -0.032 4.139 4.170 0.001 0.000 0.261 403 I C 1.476 177.612 176.117 0.031 0.000 1.219 403 I CA 1.149 62.465 61.300 0.026 0.000 1.463 403 I CB -1.000 37.011 38.000 0.019 0.000 1.092 403 I HN 0.576 nan 8.210 nan 0.000 0.452 404 E N 0.696 120.912 120.200 0.026 0.000 2.479 404 E HA 0.133 4.484 4.350 0.001 0.000 0.193 404 E C 0.285 176.906 176.600 0.036 0.000 1.049 404 E CA 0.235 56.652 56.400 0.028 0.000 0.870 404 E CB 0.098 29.808 29.700 0.017 0.000 0.944 404 E HN 0.461 nan 8.360 nan 0.000 0.492 405 E N 0.760 120.986 120.200 0.043 0.000 2.221 405 E HA 0.308 4.659 4.350 0.001 0.000 0.268 405 E C -2.527 174.125 176.600 0.087 0.000 0.933 405 E CA -2.706 53.726 56.400 0.053 0.000 0.809 405 E CB 1.212 30.937 29.700 0.041 0.000 1.190 405 E HN -0.129 nan 8.360 nan 0.000 0.406 406 P HA 0.181 nan 4.420 nan 0.000 0.271 406 P C -0.371 177.070 177.300 0.235 0.000 1.216 406 P CA -0.235 62.979 63.100 0.190 0.000 0.776 406 P CB 0.553 32.292 31.700 0.065 0.000 0.881 407 G N 1.903 110.919 108.800 0.360 0.000 3.171 407 G HA2 0.372 4.333 3.960 0.001 0.000 0.305 407 G HA3 0.372 4.333 3.960 0.001 0.000 0.305 407 G C -0.983 174.152 174.900 0.392 0.000 1.584 407 G CA -0.341 44.938 45.100 0.299 0.000 1.070 407 G HN 0.317 nan 8.290 nan 0.000 0.535 408 W N 0.816 122.185 121.300 0.114 0.000 2.953 408 W HA 0.503 5.163 4.660 0.001 0.000 0.645 408 W C 0.316 177.044 176.519 0.348 0.000 2.257 408 W CA -0.635 56.819 57.345 0.182 0.000 0.975 408 W CB -0.550 28.956 29.460 0.078 0.000 3.159 408 W HN 0.281 nan 8.180 nan 0.000 0.653 409 Y N 1.685 122.252 120.300 0.445 0.000 2.578 409 Y HA 0.278 4.828 4.550 0.001 0.000 0.339 409 Y C 0.710 176.829 175.900 0.365 0.000 1.231 409 Y CA -1.000 57.315 58.100 0.359 0.000 1.461 409 Y CB -0.251 38.439 38.460 0.384 0.000 1.323 409 Y HN -0.016 nan 8.280 nan 0.000 0.590 410 S N 3.205 119.162 115.700 0.429 0.000 2.570 410 S HA 0.914 5.385 4.470 0.001 0.000 0.286 410 S C -1.128 173.667 174.600 0.325 0.000 1.099 410 S CA -0.858 57.496 58.200 0.258 0.000 0.913 410 S CB 2.022 65.305 63.200 0.138 0.000 1.085 410 S HN 0.472 nan 8.310 nan 0.000 0.480 411 F N -1.397 118.723 119.950 0.283 0.000 2.715 411 F HA 0.975 5.503 4.527 0.001 0.000 0.318 411 F C -0.029 175.956 175.800 0.308 0.000 1.141 411 F CA -1.046 57.118 58.000 0.274 0.000 0.950 411 F CB 0.874 40.054 39.000 0.300 0.000 1.374 411 F HN 0.891 nan 8.300 nan 0.000 0.477 412 G N -0.071 108.998 108.800 0.449 0.000 2.498 412 G HA2 0.769 4.730 3.960 0.001 0.000 0.312 412 G HA3 0.769 4.730 3.960 0.001 0.000 0.312 412 G C -1.960 173.278 174.900 0.563 0.000 1.230 412 G CA -0.947 44.345 45.100 0.320 0.000 0.968 412 G HN 1.153 nan 8.290 nan 0.000 0.481 413 F N -1.695 118.397 119.950 0.236 0.000 2.773 413 F HA 0.783 5.311 4.527 0.001 0.000 0.314 413 F C -1.234 174.658 175.800 0.153 0.000 1.160 413 F CA -1.376 56.770 58.000 0.244 0.000 0.920 413 F CB 1.403 40.609 39.000 0.344 0.000 1.323 413 F HN 0.458 nan 8.300 nan 0.000 0.457 414 E N 1.944 122.309 120.200 0.275 0.000 2.263 414 E HA 0.527 4.878 4.350 0.001 0.000 0.268 414 E C -1.256 175.454 176.600 0.183 0.000 0.884 414 E CA -0.762 55.678 56.400 0.066 0.000 0.766 414 E CB 3.031 32.781 29.700 0.083 0.000 1.196 414 E HN 0.561 nan 8.360 nan 0.000 0.416 415 I N 2.716 123.335 120.570 0.081 0.000 2.472 415 I HA 0.165 4.336 4.170 0.001 0.000 0.290 415 I C 0.194 176.348 176.117 0.061 0.000 1.016 415 I CA -0.667 60.710 61.300 0.128 0.000 1.348 415 I CB 0.583 38.635 38.000 0.087 0.000 1.417 415 I HN 0.135 nan 8.210 nan 0.000 0.521 416 K N 4.776 125.213 120.400 0.062 0.000 2.263 416 K HA 0.254 4.575 4.320 0.001 0.000 0.282 416 K C -0.568 176.042 176.600 0.017 0.000 1.089 416 K CA -0.439 55.868 56.287 0.033 0.000 0.907 416 K CB 0.872 33.388 32.500 0.027 0.000 1.148 416 K HN 0.474 nan 8.250 nan 0.000 0.470 417 D N 1.730 122.134 120.400 0.007 0.000 2.451 417 D HA 0.114 4.754 4.640 0.001 0.000 0.259 417 D C 1.083 177.383 176.300 0.001 0.000 1.201 417 D CA -0.363 53.637 54.000 -0.001 0.000 1.028 417 D CB 0.977 41.770 40.800 -0.011 0.000 1.095 417 D HN 0.053 nan 8.370 nan 0.000 0.539 418 K N 0.622 121.021 120.400 -0.002 0.000 2.059 418 K HA -0.181 4.140 4.320 0.001 0.000 0.212 418 K C 1.551 178.152 176.600 0.001 0.000 1.050 418 K CA 1.709 57.995 56.287 -0.001 0.000 0.927 418 K CB -0.182 32.316 32.500 -0.003 0.000 0.714 418 K HN 0.388 nan 8.250 nan 0.000 0.447 419 K N -0.879 119.521 120.400 0.000 0.000 2.436 419 K HA 0.076 4.397 4.320 0.001 0.000 0.198 419 K C 0.877 177.480 176.600 0.005 0.000 1.174 419 K CA 0.250 56.538 56.287 0.002 0.000 0.951 419 K CB 0.787 33.286 32.500 -0.000 0.000 1.040 419 K HN 0.281 nan 8.250 nan 0.000 0.536 420 c N -0.166 118.436 118.600 0.003 0.000 2.973 420 c HA 0.608 5.179 4.570 0.001 0.000 0.329 420 c C -1.180 172.911 174.090 0.003 0.000 1.327 420 c CA -1.405 54.926 56.329 0.005 0.000 1.632 420 c CB 1.308 43.820 42.510 0.003 0.000 2.098 420 c HN 0.058 nan 8.230 nan 0.000 0.469 421 D N 0.874 121.277 120.400 0.005 0.000 2.193 421 D HA 0.532 5.172 4.640 0.001 0.000 0.244 421 D C -0.554 175.725 176.300 -0.035 0.000 1.064 421 D CA -0.145 53.855 54.000 0.000 0.000 0.845 421 D CB 1.874 42.688 40.800 0.023 0.000 1.148 421 D HN 0.490 nan 8.370 nan 0.000 0.464 422 V N 4.435 124.306 119.914 -0.071 0.000 2.364 422 V HA 0.317 4.438 4.120 0.001 0.000 0.272 422 V C -2.090 173.860 176.094 -0.239 0.000 1.036 422 V CA -1.516 60.688 62.300 -0.159 0.000 0.880 422 V CB 1.199 32.920 31.823 -0.170 0.000 0.991 422 V HN 0.409 nan 8.190 nan 0.000 0.460 423 P HA 0.429 nan 4.420 nan 0.000 0.284 423 P C -0.875 176.085 177.300 -0.567 0.000 1.253 423 P CA -0.279 62.629 63.100 -0.320 0.000 0.800 423 P CB 1.204 32.800 31.700 -0.173 0.000 0.961 424 c N 3.032 121.273 118.600 -0.597 0.000 2.994 424 c HA 0.609 5.180 4.570 0.001 0.000 0.304 424 c C -0.011 173.901 174.090 -0.295 0.000 1.273 424 c CA -0.547 55.400 56.329 -0.637 0.000 1.537 424 c CB 1.619 43.425 42.510 -1.173 0.000 2.001 424 c HN 0.481 nan 8.230 nan 0.000 0.471 425 I N 1.543 122.118 120.570 0.008 0.000 2.465 425 I HA 0.584 4.755 4.170 0.001 0.000 0.291 425 I C 0.391 176.495 176.117 -0.021 0.000 1.014 425 I CA 0.134 61.449 61.300 0.024 0.000 1.093 425 I CB 1.817 39.865 38.000 0.080 0.000 1.267 425 I HN 0.871 nan 8.210 nan 0.000 0.431 426 G N 6.480 115.005 108.800 -0.460 0.000 2.400 426 G HA2 0.778 4.739 3.960 0.001 0.000 0.333 426 G HA3 0.778 4.739 3.960 0.001 0.000 0.333 426 G C -1.010 173.580 174.900 -0.517 0.000 1.143 426 G CA -0.418 44.322 45.100 -0.601 0.000 0.914 426 G HN 0.457 nan 8.290 nan 0.000 0.480 427 I N 0.706 121.264 120.570 -0.020 0.000 2.418 427 I HA 0.247 4.418 4.170 0.001 0.000 0.287 427 I C 0.136 176.414 176.117 0.269 0.000 1.008 427 I CA -0.604 60.784 61.300 0.147 0.000 1.104 427 I CB 2.310 40.409 38.000 0.164 0.000 1.264 427 I HN 0.518 nan 8.210 nan 0.000 0.438 428 E N 7.724 128.148 120.200 0.373 0.000 2.217 428 E HA 0.269 4.620 4.350 0.001 0.000 0.279 428 E C -0.965 175.731 176.600 0.161 0.000 1.068 428 E CA -0.355 56.228 56.400 0.306 0.000 0.882 428 E CB 0.700 30.619 29.700 0.364 0.000 1.039 428 E HN 0.563 nan 8.360 nan 0.000 0.418 429 M N 5.245 124.851 119.600 0.010 0.000 2.208 429 M HA 0.205 4.686 4.480 0.001 0.000 0.352 429 M C -0.813 175.191 176.300 -0.493 0.000 1.137 429 M CA -0.731 54.486 55.300 -0.138 0.000 1.091 429 M CB 1.335 33.889 32.600 -0.076 0.000 1.309 429 M HN 0.219 nan 8.290 nan 0.000 0.408 430 V N 3.010 122.478 119.914 -0.744 0.000 2.637 430 V HA 0.027 4.148 4.120 0.001 0.000 0.296 430 V C 0.496 176.031 176.094 -0.931 0.000 1.046 430 V CA -0.247 61.387 62.300 -1.110 0.000 1.066 430 V CB 0.240 30.823 31.823 -2.067 0.000 0.968 430 V HN 0.580 nan 8.190 nan 0.000 0.483 431 H N 3.002 121.718 119.070 -0.590 0.000 2.818 431 H HA 0.306 4.863 4.556 0.001 0.000 0.269 431 H C -0.503 174.444 175.328 -0.635 0.000 1.277 431 H CA -0.579 55.172 56.048 -0.494 0.000 1.290 431 H CB 0.567 30.079 29.762 -0.416 0.000 1.479 431 H HN 0.603 nan 8.280 nan 0.000 0.507 432 D N 1.558 121.748 120.400 -0.351 0.000 2.232 432 D HA 0.284 4.925 4.640 0.001 0.000 0.242 432 D C 0.895 177.111 176.300 -0.141 0.000 1.093 432 D CA -0.526 53.371 54.000 -0.171 0.000 0.845 432 D CB 1.335 42.174 40.800 0.065 0.000 1.124 432 D HN 0.699 nan 8.370 nan 0.000 0.467 433 G N 1.663 110.364 108.800 -0.166 0.000 4.165 433 G HA2 0.534 4.495 3.960 0.001 0.000 0.287 433 G HA3 0.534 4.495 3.960 0.001 0.000 0.287 433 G C 0.572 175.407 174.900 -0.109 0.000 1.019 433 G CA 0.218 45.213 45.100 -0.174 0.000 0.806 433 G HN 0.911 nan 8.290 nan 0.000 0.447 434 G N 0.485 109.253 108.800 -0.052 0.000 2.610 434 G HA2 -0.143 3.818 3.960 0.001 0.000 0.304 434 G HA3 -0.143 3.818 3.960 0.001 0.000 0.304 434 G C 0.400 175.253 174.900 -0.077 0.000 1.309 434 G CA -0.201 44.872 45.100 -0.045 0.000 0.906 434 G HN 0.074 nan 8.290 nan 0.000 0.521 435 K N 0.025 120.385 120.400 -0.065 0.000 2.365 435 K HA 0.066 4.387 4.320 0.001 0.000 0.197 435 K C 0.823 177.404 176.600 -0.031 0.000 1.042 435 K CA 0.790 57.036 56.287 -0.069 0.000 0.987 435 K CB 0.100 32.569 32.500 -0.052 0.000 0.779 435 K HN 0.484 nan 8.250 nan 0.000 0.484 436 D N 1.036 121.423 120.400 -0.023 0.000 2.706 436 D HA 0.034 4.674 4.640 0.001 0.000 0.236 436 D C 0.048 176.365 176.300 0.030 0.000 1.231 436 D CA 0.288 54.295 54.000 0.011 0.000 0.828 436 D CB 0.598 41.402 40.800 0.007 0.000 1.015 436 D HN -0.008 nan 8.370 nan 0.000 0.484 437 T N -0.890 113.669 114.554 0.009 0.000 2.722 437 T HA 0.194 4.544 4.350 0.001 0.000 0.314 437 T C -1.130 173.479 174.700 -0.152 0.000 1.675 437 T CA -1.012 61.072 62.100 -0.026 0.000 1.003 437 T CB 0.592 69.324 68.868 -0.227 0.000 1.602 437 T HN 0.152 nan 8.240 nan 0.000 0.496 438 W N 2.178 123.216 121.300 -0.435 0.000 2.160 438 W HA 0.454 5.115 4.660 0.001 0.000 0.352 438 W C -0.634 175.763 176.519 -0.204 0.000 1.288 438 W CA -0.029 57.008 57.345 -0.514 0.000 1.279 438 W CB -0.569 28.249 29.460 -1.070 0.000 1.181 438 W HN 0.884 nan 8.180 nan 0.000 0.593 439 H N 0.972 119.999 119.070 -0.072 0.000 3.036 439 H HA 0.350 4.907 4.556 0.001 0.000 0.295 439 H C -1.024 174.320 175.328 0.027 0.000 1.124 439 H CA -0.043 55.910 56.048 -0.158 0.000 1.507 439 H CB 1.131 30.805 29.762 -0.146 0.000 1.591 439 H HN 0.479 nan 8.280 nan 0.000 0.510 440 S N 2.952 118.628 115.700 -0.039 0.000 2.851 440 S HA 0.953 5.424 4.470 0.001 0.000 0.317 440 S C -1.292 173.250 174.600 -0.097 0.000 1.144 440 S CA -0.022 58.196 58.200 0.029 0.000 0.862 440 S CB 1.163 64.411 63.200 0.080 0.000 1.259 440 S HN 0.788 nan 8.310 nan 0.000 0.564 441 A N 0.170 123.009 122.820 0.031 0.000 2.556 441 A HA 0.906 5.227 4.320 0.001 0.000 0.294 441 A C -0.688 176.943 177.584 0.079 0.000 1.091 441 A CA -0.272 51.690 52.037 -0.126 0.000 0.704 441 A CB 1.178 20.087 19.000 -0.152 0.000 1.300 441 A HN 1.266 nan 8.150 nan 0.000 0.406 442 A N 0.108 122.903 122.820 -0.041 0.000 2.299 442 A HA 0.879 5.200 4.320 0.001 0.000 0.332 442 A C -0.170 177.490 177.584 0.126 0.000 1.131 442 A CA -0.445 51.658 52.037 0.111 0.000 0.844 442 A CB 0.895 19.951 19.000 0.092 0.000 1.251 442 A HN 1.008 nan 8.150 nan 0.000 0.486 443 T N 1.159 115.817 114.554 0.172 0.000 2.890 443 T HA 0.614 4.965 4.350 0.001 0.000 0.295 443 T C -0.296 174.475 174.700 0.119 0.000 0.993 443 T CA 0.042 62.259 62.100 0.195 0.000 0.979 443 T CB 1.262 70.276 68.868 0.243 0.000 0.967 443 T HN 1.119 nan 8.240 nan 0.000 0.441 444 A N 4.248 127.148 122.820 0.133 0.000 2.306 444 A HA 0.841 5.161 4.320 0.001 0.000 0.314 444 A C -0.286 177.360 177.584 0.102 0.000 1.164 444 A CA -0.739 51.355 52.037 0.095 0.000 0.822 444 A CB 0.389 19.477 19.000 0.147 0.000 1.130 444 A HN 0.771 nan 8.150 nan 0.000 0.496 445 I N 1.600 122.173 120.570 0.005 0.000 2.465 445 I HA 0.363 4.534 4.170 0.001 0.000 0.291 445 I C -1.374 174.653 176.117 -0.150 0.000 1.014 445 I CA -0.264 61.066 61.300 0.050 0.000 1.093 445 I CB 1.195 39.263 38.000 0.112 0.000 1.267 445 I HN 0.637 nan 8.210 nan 0.000 0.431 446 Y N 3.757 124.090 120.300 0.054 0.000 2.391 446 Y HA 0.540 5.091 4.550 0.001 0.000 0.341 446 Y C -0.032 175.790 175.900 -0.131 0.000 0.965 446 Y CA -0.311 57.815 58.100 0.043 0.000 1.067 446 Y CB 2.253 40.817 38.460 0.173 0.000 1.199 446 Y HN 0.538 nan 8.280 nan 0.000 0.450 447 c N 2.960 121.413 118.600 -0.245 0.000 2.889 447 c HA 0.506 5.077 4.570 0.001 0.000 0.307 447 c C -0.510 172.949 174.090 -1.051 0.000 1.251 447 c CA -1.212 54.680 56.329 -0.727 0.000 1.593 447 c CB 1.768 44.008 42.510 -0.450 0.000 2.104 447 c HN 0.797 nan 8.230 nan 0.000 0.476 448 L N 3.787 124.121 121.223 -1.481 0.000 2.462 448 L HA 0.572 4.912 4.340 0.001 0.000 0.272 448 L C -0.170 176.426 176.870 -0.456 0.000 1.166 448 L CA 1.064 55.279 54.840 -1.042 0.000 0.880 448 L CB 0.040 41.601 42.059 -0.830 0.000 1.142 448 L HN 0.830 nan 8.230 nan 0.000 0.473 449 M N 4.791 124.241 119.600 -0.251 0.000 2.319 449 M HA 0.622 5.103 4.480 0.001 0.000 0.265 449 M C -0.025 176.246 176.300 -0.048 0.000 1.038 449 M CA -0.082 55.140 55.300 -0.131 0.000 0.946 449 M CB 0.953 33.476 32.600 -0.129 0.000 1.984 449 M HN 0.937 nan 8.290 nan 0.000 0.482 450 G N 3.014 111.799 108.800 -0.025 0.000 2.601 450 G HA2 -0.074 3.887 3.960 0.001 0.000 0.252 450 G HA3 -0.074 3.887 3.960 0.001 0.000 0.252 450 G C -0.447 174.475 174.900 0.037 0.000 1.294 450 G CA 0.225 45.328 45.100 0.005 0.000 0.912 450 G HN 1.959 nan 8.290 nan 0.000 0.574 451 S N -1.774 113.953 115.700 0.045 0.000 2.851 451 S HA 1.040 5.511 4.470 0.001 0.000 0.313 451 S C 0.882 175.522 174.600 0.068 0.000 1.163 451 S CA 0.574 58.816 58.200 0.070 0.000 0.850 451 S CB 1.429 64.664 63.200 0.058 0.000 1.245 451 S HN 3.073 nan 8.310 nan 0.000 0.558 452 G N 0.184 109.029 108.800 0.075 0.000 2.466 452 G HA2 0.051 4.012 3.960 0.001 0.000 0.218 452 G HA3 0.051 4.012 3.960 0.001 0.000 0.218 452 G C -1.533 173.419 174.900 0.087 0.000 1.237 452 G CA -0.346 44.792 45.100 0.065 0.000 0.954 452 G HN 0.893 nan 8.290 nan 0.000 0.580 453 Q N -0.583 119.261 119.800 0.074 0.000 2.297 453 Q HA 0.632 4.973 4.340 0.001 0.000 0.268 453 Q C 0.152 176.209 176.000 0.096 0.000 1.045 453 Q CA -0.973 54.880 55.803 0.084 0.000 0.861 453 Q CB 2.390 31.164 28.738 0.060 0.000 1.344 453 Q HN 0.840 nan 8.270 nan 0.000 0.452 454 L N 2.012 123.299 121.223 0.106 0.000 2.534 454 L HA -0.124 4.217 4.340 0.001 0.000 0.271 454 L C 0.420 177.366 176.870 0.127 0.000 1.178 454 L CA -0.023 54.892 54.840 0.126 0.000 0.907 454 L CB 0.259 42.368 42.059 0.083 0.000 1.164 454 L HN 0.547 nan 8.230 nan 0.000 0.482 455 L N 5.726 127.044 121.223 0.158 0.000 2.202 455 L HA 0.196 4.537 4.340 0.001 0.000 0.205 455 L C -0.112 176.927 176.870 0.281 0.000 1.083 455 L CA 1.044 55.969 54.840 0.143 0.000 0.790 455 L CB -0.279 41.810 42.059 0.051 0.000 0.942 455 L HN 0.554 nan 8.230 nan 0.000 0.452 456 W N -0.303 121.073 121.300 0.127 0.000 3.029 456 W HA 0.344 5.005 4.660 0.001 0.000 0.339 456 W C -0.689 175.947 176.519 0.196 0.000 1.198 456 W CA -1.622 55.797 57.345 0.123 0.000 1.148 456 W CB 1.117 30.633 29.460 0.093 0.000 1.451 456 W HN 0.011 nan 8.180 nan 0.000 0.564 457 D N 0.012 120.517 120.400 0.175 0.000 2.440 457 D HA 0.546 5.187 4.640 0.001 0.000 0.258 457 D C -0.832 175.493 176.300 0.042 0.000 1.092 457 D CA -0.329 53.750 54.000 0.132 0.000 1.016 457 D CB 1.320 42.130 40.800 0.018 0.000 1.141 457 D HN 0.057 nan 8.370 nan 0.000 0.552 458 T N -0.157 114.461 114.554 0.107 0.000 2.797 458 T HA 0.510 4.861 4.350 0.001 0.000 0.279 458 T C -0.029 174.670 174.700 -0.002 0.000 0.991 458 T CA -0.757 61.367 62.100 0.039 0.000 0.979 458 T CB 1.329 70.270 68.868 0.121 0.000 0.943 458 T HN 0.477 nan 8.240 nan 0.000 0.444 459 V N 0.696 120.581 119.914 -0.048 0.000 2.715 459 V HA 0.703 4.823 4.120 0.001 0.000 0.310 459 V C 1.191 177.284 176.094 -0.001 0.000 1.054 459 V CA -0.428 61.853 62.300 -0.032 0.000 0.928 459 V CB 1.399 33.179 31.823 -0.072 0.000 1.007 459 V HN 0.936 nan 8.190 nan 0.000 0.437 460 T N -0.603 113.973 114.554 0.036 0.000 2.942 460 T HA 0.232 4.582 4.350 0.001 0.000 0.265 460 T C 1.700 176.427 174.700 0.044 0.000 1.062 460 T CA 1.669 63.818 62.100 0.082 0.000 1.139 460 T CB -0.393 68.603 68.868 0.213 0.000 0.883 460 T HN 2.578 nan 8.240 nan 0.000 0.468 461 G N 0.556 109.366 108.800 0.017 0.000 2.184 461 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 461 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 461 G C 0.125 175.007 174.900 -0.031 0.000 0.975 461 G CA 0.153 45.240 45.100 -0.021 0.000 0.642 461 G HN 0.795 nan 8.290 nan 0.000 0.536 462 V N 1.452 121.363 119.914 -0.006 0.000 2.498 462 V HA 0.489 4.610 4.120 0.001 0.000 0.279 462 V C 0.092 176.165 176.094 -0.035 0.000 1.048 462 V CA -0.325 61.940 62.300 -0.058 0.000 0.967 462 V CB 1.794 33.510 31.823 -0.179 0.000 0.988 462 V HN 0.346 nan 8.190 nan 0.000 0.473 463 D N 4.532 124.916 120.400 -0.026 0.000 2.373 463 D HA 0.304 4.945 4.640 0.001 0.000 0.227 463 D C 0.776 177.098 176.300 0.037 0.000 1.091 463 D CA -0.371 53.628 54.000 -0.002 0.000 0.840 463 D CB 1.533 42.333 40.800 -0.001 0.000 1.060 463 D HN 0.474 nan 8.370 nan 0.000 0.502 464 M N 2.494 122.108 119.600 0.023 0.000 2.460 464 M HA -0.071 4.410 4.480 0.001 0.000 0.263 464 M C 1.692 178.057 176.300 0.110 0.000 1.071 464 M CA 0.617 55.958 55.300 0.069 0.000 1.096 464 M CB 0.137 32.622 32.600 -0.192 0.000 1.408 464 M HN 0.481 nan 8.290 nan 0.000 0.463 465 A N 0.359 123.215 122.820 0.060 0.000 2.119 465 A HA 0.157 4.478 4.320 0.001 0.000 0.216 465 A C 1.151 178.786 177.584 0.086 0.000 1.152 465 A CA 0.385 52.460 52.037 0.063 0.000 0.708 465 A CB -0.248 18.771 19.000 0.031 0.000 0.805 465 A HN 0.356 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.276 121.223 0.088 0.000 2.949 466 L HA 0.000 4.341 4.340 0.001 0.000 0.249 466 L CA 0.000 54.879 54.840 0.065 0.000 0.813 466 L CB 0.000 42.078 42.059 0.031 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502