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 3k38_1_K DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.187 177.300 -0.188 0.000 1.155 78 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 78 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 79 E N -0.154 119.946 120.200 -0.166 0.000 2.378 79 E HA 0.586 4.936 4.350 -0.001 0.000 0.265 79 E C -1.097 175.408 176.600 -0.158 0.000 0.932 79 E CA -0.544 55.709 56.400 -0.243 0.000 0.795 79 E CB 0.879 30.529 29.700 -0.083 0.000 1.296 79 E HN 0.419 nan 8.360 nan 0.000 0.438 80 W N 1.192 122.493 121.300 0.001 0.000 2.170 80 W HA 0.179 4.839 4.660 -0.001 0.000 0.342 80 W C 0.533 176.975 176.519 -0.127 0.000 1.294 80 W CA -0.362 56.920 57.345 -0.105 0.000 1.246 80 W CB 0.443 29.785 29.460 -0.196 0.000 1.156 80 W HN 0.338 nan 8.180 nan 0.000 0.572 81 T N -0.143 114.443 114.554 0.054 0.000 2.934 81 T HA 0.607 4.957 4.350 -0.001 0.000 0.283 81 T C -1.160 173.338 174.700 -0.337 0.000 1.005 81 T CA -0.694 61.395 62.100 -0.018 0.000 1.041 81 T CB 1.187 70.074 68.868 0.031 0.000 1.042 81 T HN 0.325 nan 8.240 nan 0.000 0.505 82 Y N 0.230 120.488 120.300 -0.071 0.000 2.553 82 Y HA 0.524 5.073 4.550 -0.001 0.000 0.347 82 Y C -2.350 173.405 175.900 -0.242 0.000 1.019 82 Y CA -2.547 55.432 58.100 -0.201 0.000 1.032 82 Y CB 2.008 40.388 38.460 -0.134 0.000 1.284 82 Y HN 0.542 nan 8.280 nan 0.000 0.466 83 P HA 0.289 nan 4.420 nan 0.000 0.271 83 P C -1.020 176.243 177.300 -0.062 0.000 1.218 83 P CA -0.132 62.851 63.100 -0.195 0.000 0.780 83 P CB 1.356 32.840 31.700 -0.360 0.000 0.901 84 R N 0.852 121.343 120.500 -0.016 0.000 2.950 84 R HA 0.566 4.906 4.340 -0.001 0.000 0.253 84 R C -0.315 175.993 176.300 0.012 0.000 1.168 84 R CA -1.247 54.852 56.100 -0.001 0.000 1.014 84 R CB 0.199 30.504 30.300 0.008 0.000 1.228 84 R HN 0.233 nan 8.270 nan 0.000 0.487 85 L N 0.813 122.044 121.223 0.014 0.000 2.483 85 L HA 0.080 4.420 4.340 -0.001 0.000 0.276 85 L C 0.079 176.969 176.870 0.033 0.000 1.213 85 L CA 0.896 55.753 54.840 0.027 0.000 0.843 85 L CB 0.666 42.739 42.059 0.022 0.000 1.107 85 L HN 0.563 nan 8.230 nan 0.000 0.487 86 S N 0.683 116.414 115.700 0.051 0.000 2.585 86 S HA 0.154 4.623 4.470 -0.001 0.000 0.273 86 S C -0.053 174.563 174.600 0.028 0.000 1.339 86 S CA -0.923 57.304 58.200 0.045 0.000 1.028 86 S CB 0.416 63.663 63.200 0.078 0.000 0.906 86 S HN 0.663 nan 8.310 nan 0.000 0.528 87 c N 3.489 122.090 118.600 0.001 0.000 2.703 87 c HA 0.244 4.814 4.570 -0.001 0.000 0.411 87 c C -1.815 172.276 174.090 0.002 0.000 1.290 87 c CA -1.050 55.273 56.329 -0.009 0.000 2.054 87 c CB -0.962 41.526 42.510 -0.037 0.000 2.732 87 c HN 0.609 nan 8.230 nan 0.000 0.650 88 P HA 0.444 nan 4.420 nan 0.000 0.268 88 P C -0.013 177.294 177.300 0.011 0.000 1.205 88 P CA 0.948 64.059 63.100 0.019 0.000 0.771 88 P CB 0.348 32.054 31.700 0.010 0.000 0.858 89 G N 0.125 108.952 108.800 0.045 0.000 2.361 89 G HA2 0.372 4.332 3.960 -0.001 0.000 0.299 89 G HA3 0.372 4.332 3.960 -0.001 0.000 0.299 89 G C -0.305 174.678 174.900 0.139 0.000 1.544 89 G CA -0.167 44.962 45.100 0.048 0.000 0.860 89 G HN 0.415 nan 8.290 nan 0.000 0.610 90 S N -1.630 114.170 115.700 0.166 0.000 2.847 90 S HA 0.587 5.057 4.470 -0.001 0.000 0.254 90 S C 0.390 175.237 174.600 0.411 0.000 1.039 90 S CA 0.733 59.111 58.200 0.297 0.000 1.113 90 S CB 0.985 64.296 63.200 0.185 0.000 1.092 90 S HN 1.428 nan 8.310 nan 0.000 0.620 91 T N 0.983 115.702 114.554 0.274 0.000 2.932 91 T HA 0.645 4.995 4.350 -0.001 0.000 0.318 91 T C -1.744 173.048 174.700 0.154 0.000 1.265 91 T CA -0.460 61.811 62.100 0.286 0.000 1.036 91 T CB 0.721 69.722 68.868 0.222 0.000 1.209 91 T HN 0.074 nan 8.240 nan 0.000 0.484 92 F N 2.803 122.613 119.950 -0.233 0.000 2.380 92 F HA 0.642 5.169 4.527 -0.001 0.000 0.325 92 F C 0.905 176.720 175.800 0.025 0.000 1.136 92 F CA -0.397 57.492 58.000 -0.185 0.000 1.171 92 F CB 1.024 39.892 39.000 -0.220 0.000 1.230 92 F HN 0.361 nan 8.300 nan 0.000 0.554 93 Q N 0.575 120.473 119.800 0.164 0.000 2.456 93 Q HA 0.217 4.556 4.340 -0.001 0.000 0.283 93 Q C -0.882 175.060 176.000 -0.097 0.000 1.084 93 Q CA -1.132 54.743 55.803 0.120 0.000 0.801 93 Q CB 2.444 31.188 28.738 0.010 0.000 1.434 93 Q HN 0.519 nan 8.270 nan 0.000 0.419 94 K N 0.647 120.857 120.400 -0.317 0.000 2.436 94 K HA 0.212 4.532 4.320 -0.001 0.000 0.282 94 K C 0.090 176.441 176.600 -0.416 0.000 1.044 94 K CA 0.533 56.293 56.287 -0.877 0.000 1.028 94 K CB 0.372 32.620 32.500 -0.419 0.000 0.919 94 K HN 0.704 nan 8.250 nan 0.000 0.474 95 A N 4.829 127.403 122.820 -0.410 0.000 1.983 95 A HA 0.215 4.534 4.320 -0.001 0.000 0.207 95 A C -0.266 177.256 177.584 -0.104 0.000 1.412 95 A CA 0.158 52.085 52.037 -0.184 0.000 0.750 95 A CB 0.275 19.193 19.000 -0.137 0.000 1.047 95 A HN 0.582 nan 8.150 nan 0.000 0.504 96 L N -0.935 120.237 121.223 -0.086 0.000 2.549 96 L HA 0.674 5.014 4.340 -0.001 0.000 0.259 96 L C -1.891 174.977 176.870 -0.003 0.000 0.934 96 L CA -0.537 54.288 54.840 -0.025 0.000 0.865 96 L CB 2.088 44.146 42.059 -0.002 0.000 1.352 96 L HN 0.293 nan 8.230 nan 0.000 0.410 97 L N 5.458 126.692 121.223 0.018 0.000 2.313 97 L HA 0.695 5.035 4.340 -0.001 0.000 0.283 97 L C -1.356 175.546 176.870 0.054 0.000 1.013 97 L CA -0.209 54.657 54.840 0.044 0.000 0.816 97 L CB 1.416 43.502 42.059 0.046 0.000 1.236 97 L HN 0.472 nan 8.230 nan 0.000 0.419 98 I N 4.455 125.064 120.570 0.065 0.000 2.337 98 I HA 0.284 4.454 4.170 -0.001 0.000 0.285 98 I C 0.082 176.283 176.117 0.140 0.000 1.041 98 I CA -0.008 61.352 61.300 0.099 0.000 1.199 98 I CB 0.708 38.767 38.000 0.099 0.000 1.370 98 I HN 0.691 nan 8.210 nan 0.000 0.470 99 S N 8.497 124.266 115.700 0.116 0.000 2.269 99 S HA 0.454 4.923 4.470 -0.001 0.000 0.194 99 S C -1.712 172.905 174.600 0.029 0.000 1.547 99 S CA -1.191 57.076 58.200 0.111 0.000 1.186 99 S CB 0.747 63.986 63.200 0.064 0.000 1.069 99 S HN 0.267 nan 8.310 nan 0.000 0.473 100 P HA -0.035 nan 4.420 nan 0.000 0.221 100 P C 0.825 177.950 177.300 -0.292 0.000 1.150 100 P CA 0.853 63.905 63.100 -0.079 0.000 0.800 100 P CB 0.011 31.573 31.700 -0.231 0.000 0.787 101 H N -1.162 117.843 119.070 -0.108 0.000 2.547 101 H HA 0.182 4.737 4.556 -0.001 0.000 0.266 101 H C 1.596 176.719 175.328 -0.340 0.000 0.988 101 H CA 0.393 56.275 56.048 -0.276 0.000 1.147 101 H CB 0.051 29.568 29.762 -0.409 0.000 1.365 101 H HN 0.036 nan 8.280 nan 0.000 0.589 102 R N 0.411 120.655 120.500 -0.426 0.000 2.341 102 R HA -0.061 4.279 4.340 -0.001 0.000 0.213 102 R C 0.303 176.107 176.300 -0.827 0.000 1.082 102 R CA 0.553 56.255 56.100 -0.663 0.000 1.017 102 R CB -0.194 29.563 30.300 -0.905 0.000 0.860 102 R HN 0.295 nan 8.270 nan 0.000 0.473 103 F N -2.318 117.576 119.950 -0.095 0.000 2.729 103 F HA 0.326 4.852 4.527 -0.001 0.000 0.315 103 F C 1.617 177.346 175.800 -0.119 0.000 1.102 103 F CA -0.463 57.480 58.000 -0.096 0.000 1.204 103 F CB 0.304 39.244 39.000 -0.099 0.000 1.052 103 F HN -0.144 nan 8.300 nan 0.000 0.551 104 G N 0.255 109.018 108.800 -0.062 0.000 3.518 104 G HA2 0.193 4.153 3.960 -0.001 0.000 0.273 104 G HA3 0.193 4.153 3.960 -0.001 0.000 0.273 104 G C 0.013 174.861 174.900 -0.088 0.000 1.199 104 G CA -0.247 44.790 45.100 -0.104 0.000 0.899 104 G HN 0.154 nan 8.290 nan 0.000 0.533 105 E N -0.456 119.725 120.200 -0.032 0.000 2.404 105 E HA 0.245 4.594 4.350 -0.001 0.000 0.261 105 E C 1.360 177.967 176.600 0.011 0.000 1.074 105 E CA 0.010 56.408 56.400 -0.004 0.000 0.917 105 E CB 0.601 30.307 29.700 0.010 0.000 0.965 105 E HN -0.015 nan 8.360 nan 0.000 0.433 106 T N 1.832 116.402 114.554 0.027 0.000 2.759 106 T HA -0.145 4.204 4.350 -0.001 0.000 0.269 106 T C 1.258 175.970 174.700 0.021 0.000 1.042 106 T CA 1.038 63.156 62.100 0.030 0.000 1.140 106 T CB 0.000 68.893 68.868 0.041 0.000 0.864 106 T HN 0.267 nan 8.240 nan 0.000 0.455 107 K N 0.982 121.396 120.400 0.022 0.000 2.365 107 K HA 0.124 4.443 4.320 -0.001 0.000 0.199 107 K C 1.419 178.031 176.600 0.020 0.000 1.045 107 K CA 0.135 56.434 56.287 0.020 0.000 0.962 107 K CB -0.435 32.077 32.500 0.021 0.000 0.759 107 K HN 0.407 nan 8.250 nan 0.000 0.469 108 G N 0.855 109.670 108.800 0.025 0.000 2.543 108 G HA2 0.091 4.051 3.960 -0.001 0.000 0.290 108 G HA3 0.091 4.051 3.960 -0.001 0.000 0.290 108 G C 0.159 175.069 174.900 0.017 0.000 1.310 108 G CA -0.460 44.659 45.100 0.031 0.000 1.025 108 G HN 0.126 nan 8.290 nan 0.000 0.502 109 N N -0.456 118.250 118.700 0.011 0.000 2.451 109 N HA 0.206 4.945 4.740 -0.001 0.000 0.271 109 N C -0.411 175.088 175.510 -0.019 0.000 1.410 109 N CA -0.142 52.904 53.050 -0.007 0.000 0.884 109 N CB 1.170 39.648 38.487 -0.015 0.000 1.332 109 N HN 0.257 nan 8.380 nan 0.000 0.498 110 S N -0.003 115.692 115.700 -0.008 0.000 2.739 110 S HA 0.765 5.235 4.470 -0.001 0.000 0.306 110 S C 0.065 174.651 174.600 -0.023 0.000 1.115 110 S CA -0.683 57.501 58.200 -0.026 0.000 0.985 110 S CB 2.277 65.466 63.200 -0.018 0.000 1.133 110 S HN 0.216 nan 8.310 nan 0.000 0.541 111 A N 2.317 125.113 122.820 -0.040 0.000 3.258 111 A HA 0.504 4.824 4.320 -0.001 0.000 0.318 111 A C -2.906 174.640 177.584 -0.064 0.000 0.990 111 A CA -1.418 50.598 52.037 -0.035 0.000 0.885 111 A CB -0.034 18.954 19.000 -0.020 0.000 1.090 111 A HN 0.448 nan 8.150 nan 0.000 0.479 112 P HA 0.160 nan 4.420 nan 0.000 0.271 112 P C -0.090 177.126 177.300 -0.139 0.000 1.220 112 P CA 0.319 63.289 63.100 -0.217 0.000 0.768 112 P CB 0.866 32.259 31.700 -0.511 0.000 0.848 113 L N 4.054 125.219 121.223 -0.096 0.000 2.426 113 L HA 0.208 4.548 4.340 -0.001 0.000 0.271 113 L C 1.083 178.024 176.870 0.118 0.000 1.169 113 L CA -0.497 54.343 54.840 -0.000 0.000 0.836 113 L CB 0.110 42.125 42.059 -0.073 0.000 1.112 113 L HN 0.268 nan 8.230 nan 0.000 0.465 114 I N 4.732 125.422 120.570 0.199 0.000 2.436 114 I HA 0.140 4.310 4.170 -0.001 0.000 0.289 114 I C 0.052 176.302 176.117 0.222 0.000 1.083 114 I CA 0.044 61.511 61.300 0.279 0.000 1.372 114 I CB 0.455 38.647 38.000 0.320 0.000 1.408 114 I HN 0.443 nan 8.210 nan 0.000 0.516 115 I N 4.862 125.550 120.570 0.196 0.000 3.264 115 I HA 0.750 4.920 4.170 -0.001 0.000 0.315 115 I C -0.550 175.616 176.117 0.081 0.000 1.154 115 I CA -0.767 60.589 61.300 0.094 0.000 0.962 115 I CB 2.005 40.005 38.000 0.000 0.000 1.265 115 I HN 0.429 nan 8.210 nan 0.000 0.463 116 R N 0.037 120.557 120.500 0.033 0.000 2.762 116 R HA 0.396 4.736 4.340 -0.001 0.000 0.271 116 R C -1.224 175.087 176.300 0.018 0.000 1.038 116 R CA -0.927 55.177 56.100 0.006 0.000 0.906 116 R CB 1.600 31.920 30.300 0.034 0.000 1.259 116 R HN 0.800 nan 8.270 nan 0.000 0.457 117 E N 0.176 120.377 120.200 0.001 0.000 2.252 117 E HA -0.147 4.203 4.350 -0.001 0.000 0.218 117 E C -2.521 174.174 176.600 0.159 0.000 1.253 117 E CA 0.461 56.918 56.400 0.096 0.000 0.705 117 E CB -1.032 28.757 29.700 0.148 0.000 1.172 117 E HN 0.241 nan 8.360 nan 0.000 0.369 118 P HA 0.320 nan 4.420 nan 0.000 0.277 118 P C -0.337 176.865 177.300 -0.164 0.000 1.240 118 P CA -0.169 62.953 63.100 0.037 0.000 0.798 118 P CB 0.526 32.359 31.700 0.222 0.000 0.979 119 F N -0.218 119.506 119.950 -0.375 0.000 2.745 119 F HA 0.758 5.285 4.527 -0.001 0.000 0.316 119 F C -1.531 174.116 175.800 -0.254 0.000 1.155 119 F CA -1.386 56.035 58.000 -0.965 0.000 0.937 119 F CB 0.995 39.600 39.000 -0.659 0.000 1.361 119 F HN 0.054 nan 8.300 nan 0.000 0.472 120 I N 1.456 122.010 120.570 -0.027 0.000 2.647 120 I HA 0.783 4.953 4.170 -0.001 0.000 0.295 120 I C -0.974 175.297 176.117 0.258 0.000 1.078 120 I CA -1.169 60.096 61.300 -0.058 0.000 1.048 120 I CB 2.149 39.688 38.000 -0.768 0.000 1.239 120 I HN 0.995 nan 8.210 nan 0.000 0.421 121 A N 4.271 127.342 122.820 0.419 0.000 2.455 121 A HA 0.759 5.079 4.320 -0.001 0.000 0.300 121 A C -1.302 176.651 177.584 0.616 0.000 1.040 121 A CA -0.420 51.974 52.037 0.595 0.000 0.697 121 A CB 1.372 20.854 19.000 0.803 0.000 1.265 121 A HN 0.741 nan 8.150 nan 0.000 0.407 122 c N 1.417 120.299 118.600 0.470 0.000 2.411 122 c HA 0.868 5.438 4.570 -0.001 0.000 0.330 122 c C 1.245 175.403 174.090 0.113 0.000 1.224 122 c CA -0.047 56.496 56.329 0.356 0.000 1.770 122 c CB 0.988 43.671 42.510 0.288 0.000 2.297 122 c HN 1.127 nan 8.230 nan 0.000 0.507 123 G N 1.941 110.708 108.800 -0.055 0.000 2.671 123 G HA2 0.544 4.504 3.960 -0.001 0.000 0.275 123 G HA3 0.544 4.504 3.960 -0.001 0.000 0.275 123 G C -1.692 173.077 174.900 -0.220 0.000 1.368 123 G CA -0.580 44.224 45.100 -0.492 0.000 1.044 123 G HN 0.457 nan 8.290 nan 0.000 0.543 124 P HA 0.019 nan 4.420 nan 0.000 0.226 124 P C 0.760 178.025 177.300 -0.058 0.000 1.153 124 P CA 1.243 64.281 63.100 -0.102 0.000 0.777 124 P CB 0.199 31.849 31.700 -0.082 0.000 0.794 125 K N -2.276 118.085 120.400 -0.065 0.000 2.502 125 K HA 0.296 4.615 4.320 -0.001 0.000 0.211 125 K C 0.658 177.277 176.600 0.032 0.000 1.259 125 K CA -0.263 56.020 56.287 -0.007 0.000 0.983 125 K CB 0.942 33.441 32.500 -0.001 0.000 1.054 125 K HN -0.099 nan 8.250 nan 0.000 0.572 126 E N 0.589 120.827 120.200 0.064 0.000 2.356 126 E HA 0.360 4.710 4.350 -0.001 0.000 0.275 126 E C -1.518 175.203 176.600 0.201 0.000 0.904 126 E CA -0.997 55.476 56.400 0.122 0.000 0.757 126 E CB 2.319 32.108 29.700 0.148 0.000 1.232 126 E HN 0.229 nan 8.360 nan 0.000 0.442 127 c N 3.075 121.765 118.600 0.150 0.000 2.351 127 c HA 0.494 5.064 4.570 -0.001 0.000 0.326 127 c C -0.223 173.887 174.090 0.034 0.000 1.272 127 c CA -0.754 55.679 56.329 0.173 0.000 1.650 127 c CB 0.468 43.057 42.510 0.132 0.000 2.257 127 c HN 0.538 nan 8.230 nan 0.000 0.505 128 K N 1.552 121.934 120.400 -0.031 0.000 2.185 128 K HA 0.280 4.600 4.320 -0.001 0.000 0.269 128 K C -0.322 176.007 176.600 -0.452 0.000 0.987 128 K CA -0.260 55.768 56.287 -0.431 0.000 0.865 128 K CB 0.948 32.865 32.500 -0.972 0.000 1.090 128 K HN 0.815 nan 8.250 nan 0.000 0.450 129 H N 4.363 123.092 119.070 -0.568 0.000 2.761 129 H HA 0.171 4.727 4.556 -0.001 0.000 0.284 129 H C -0.935 173.995 175.328 -0.663 0.000 1.105 129 H CA -0.703 55.060 56.048 -0.474 0.000 1.352 129 H CB 0.205 29.798 29.762 -0.282 0.000 1.423 129 H HN 0.347 nan 8.280 nan 0.000 0.464 130 F N 3.054 122.665 119.950 -0.564 0.000 2.378 130 F HA 0.585 5.112 4.527 -0.001 0.000 0.325 130 F C 0.457 175.820 175.800 -0.728 0.000 1.097 130 F CA -0.071 57.454 58.000 -0.791 0.000 1.079 130 F CB 1.640 39.805 39.000 -1.391 0.000 1.240 130 F HN 0.612 nan 8.300 nan 0.000 0.519 131 A N 1.318 123.959 122.820 -0.299 0.000 2.564 131 A HA 0.743 5.062 4.320 -0.001 0.000 0.291 131 A C -1.979 175.556 177.584 -0.082 0.000 1.102 131 A CA -0.839 51.090 52.037 -0.180 0.000 0.660 131 A CB 1.037 19.897 19.000 -0.233 0.000 1.283 131 A HN 0.647 nan 8.150 nan 0.000 0.430 132 L N 1.230 122.438 121.223 -0.026 0.000 2.272 132 L HA 0.589 4.929 4.340 -0.001 0.000 0.289 132 L C 0.390 177.212 176.870 -0.079 0.000 1.032 132 L CA -0.396 54.432 54.840 -0.020 0.000 0.810 132 L CB 1.690 43.774 42.059 0.042 0.000 1.205 132 L HN 0.766 nan 8.230 nan 0.000 0.422 133 T N 0.371 114.868 114.554 -0.095 0.000 2.902 133 T HA 0.246 4.595 4.350 -0.001 0.000 0.283 133 T C 0.810 175.497 174.700 -0.021 0.000 1.009 133 T CA -0.448 61.609 62.100 -0.072 0.000 1.051 133 T CB 0.629 69.406 68.868 -0.152 0.000 0.999 133 T HN 0.521 nan 8.240 nan 0.000 0.474 134 H N 3.530 122.713 119.070 0.188 0.000 2.556 134 H HA 0.035 4.590 4.556 -0.001 0.000 0.273 134 H C -0.127 175.389 175.328 0.313 0.000 1.030 134 H CA 0.251 56.446 56.048 0.246 0.000 1.156 134 H CB -0.386 29.512 29.762 0.226 0.000 1.326 134 H HN 0.813 nan 8.280 nan 0.000 0.609 135 Y N -0.428 120.008 120.300 0.227 0.000 3.477 135 Y HA -0.220 4.329 4.550 -0.001 0.000 0.216 135 Y C -0.133 175.850 175.900 0.138 0.000 1.296 135 Y CA 0.329 58.545 58.100 0.194 0.000 1.535 135 Y CB -1.375 37.152 38.460 0.111 0.000 1.482 135 Y HN 0.409 nan 8.280 nan 0.000 0.597 136 A N -0.148 122.853 122.820 0.302 0.000 2.574 136 A HA 0.974 5.294 4.320 -0.001 0.000 0.297 136 A C -0.882 176.858 177.584 0.260 0.000 1.062 136 A CA -0.151 52.073 52.037 0.312 0.000 0.686 136 A CB 1.104 20.334 19.000 0.384 0.000 1.285 136 A HN 1.181 nan 8.150 nan 0.000 0.403 137 A N 0.670 123.633 122.820 0.239 0.000 2.350 137 A HA 0.838 5.158 4.320 -0.001 0.000 0.318 137 A C -0.495 177.205 177.584 0.193 0.000 1.132 137 A CA -0.588 51.547 52.037 0.164 0.000 0.811 137 A CB 1.414 20.471 19.000 0.094 0.000 1.313 137 A HN 0.886 nan 8.150 nan 0.000 0.454 138 Q N 1.050 120.893 119.800 0.071 0.000 2.322 138 Q HA 0.463 4.802 4.340 -0.001 0.000 0.265 138 Q C -2.669 173.302 176.000 -0.048 0.000 0.985 138 Q CA -2.184 53.601 55.803 -0.029 0.000 0.849 138 Q CB 2.104 30.565 28.738 -0.461 0.000 1.274 138 Q HN 0.519 nan 8.270 nan 0.000 0.449 139 P HA 0.351 nan 4.420 nan 0.000 0.275 139 P C -0.616 176.728 177.300 0.073 0.000 1.228 139 P CA 0.115 63.271 63.100 0.093 0.000 0.786 139 P CB 1.396 33.129 31.700 0.055 0.000 0.927 140 G N -0.141 108.656 108.800 -0.005 0.000 2.550 140 G HA2 0.489 4.448 3.960 -0.001 0.000 0.293 140 G HA3 0.489 4.448 3.960 -0.001 0.000 0.293 140 G C -0.055 174.504 174.900 -0.568 0.000 1.402 140 G CA -0.260 44.739 45.100 -0.169 0.000 0.784 140 G HN 0.438 nan 8.290 nan 0.000 0.482 141 G N -1.542 106.940 108.800 -0.530 0.000 3.277 141 G HA2 0.340 4.299 3.960 -0.001 0.000 0.243 141 G HA3 0.340 4.299 3.960 -0.001 0.000 0.243 141 G C -0.167 174.246 174.900 -0.811 0.000 1.107 141 G CA 0.169 44.830 45.100 -0.731 0.000 0.771 141 G HN 0.340 nan 8.290 nan 0.000 0.544 142 Y N 0.291 120.468 120.300 -0.205 0.000 2.722 142 Y HA 0.356 4.906 4.550 -0.001 0.000 0.314 142 Y C 0.932 176.910 175.900 0.130 0.000 1.008 142 Y CA -1.515 56.575 58.100 -0.016 0.000 1.294 142 Y CB 0.075 38.571 38.460 0.061 0.000 1.231 142 Y HN 0.115 nan 8.280 nan 0.000 0.558 143 Y N -0.996 119.399 120.300 0.158 0.000 2.314 143 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 143 Y C 1.244 177.202 175.900 0.096 0.000 1.129 143 Y CA -0.308 57.888 58.100 0.160 0.000 1.201 143 Y CB -0.610 37.960 38.460 0.182 0.000 0.999 143 Y HN 0.180 nan 8.280 nan 0.000 0.541 144 N N 0.507 119.337 118.700 0.217 0.000 2.411 144 N HA 0.221 4.961 4.740 -0.001 0.000 0.261 144 N C 1.069 176.629 175.510 0.083 0.000 1.248 144 N CA 1.518 54.640 53.050 0.120 0.000 0.885 144 N CB 0.274 38.814 38.487 0.088 0.000 1.062 144 N HN 0.534 nan 8.380 nan 0.000 0.471 145 G N 1.619 110.427 108.800 0.013 0.000 2.176 145 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.232 145 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.232 145 G C 0.877 175.633 174.900 -0.240 0.000 0.986 145 G CA 0.650 45.721 45.100 -0.049 0.000 0.643 145 G HN 0.739 nan 8.290 nan 0.000 0.522 146 T N -1.942 112.463 114.554 -0.247 0.000 3.067 146 T HA 0.214 4.564 4.350 -0.001 0.000 0.261 146 T C 1.974 176.508 174.700 -0.277 0.000 1.110 146 T CA 1.111 62.900 62.100 -0.518 0.000 1.113 146 T CB -0.028 68.801 68.868 -0.065 0.000 0.917 146 T HN 0.381 nan 8.240 nan 0.000 0.499 147 R N 1.135 121.496 120.500 -0.231 0.000 2.193 147 R HA 0.189 4.529 4.340 -0.001 0.000 0.213 147 R C 1.547 177.753 176.300 -0.157 0.000 1.055 147 R CA 0.396 56.267 56.100 -0.381 0.000 0.995 147 R CB -0.362 29.698 30.300 -0.401 0.000 0.893 147 R HN 0.511 nan 8.270 nan 0.000 0.459 148 G N 0.177 108.927 108.800 -0.083 0.000 2.636 148 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.246 148 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.246 148 G C -0.140 174.866 174.900 0.176 0.000 1.216 148 G CA -0.371 44.740 45.100 0.019 0.000 0.854 148 G HN 0.026 nan 8.290 nan 0.000 0.572 149 D N -0.491 119.982 120.400 0.122 0.000 2.394 149 D HA 0.057 4.697 4.640 -0.001 0.000 0.226 149 D C 0.938 177.286 176.300 0.081 0.000 0.990 149 D CA 0.515 54.603 54.000 0.148 0.000 0.902 149 D CB 0.421 41.271 40.800 0.083 0.000 1.038 149 D HN 0.286 nan 8.370 nan 0.000 0.499 150 R N 1.288 121.719 120.500 -0.115 0.000 2.295 150 R HA 0.450 4.790 4.340 -0.001 0.000 0.324 150 R C -0.543 175.706 176.300 -0.085 0.000 0.968 150 R CA -0.446 55.427 56.100 -0.379 0.000 0.837 150 R CB 1.110 30.843 30.300 -0.946 0.000 1.133 150 R HN 0.122 nan 8.270 nan 0.000 0.450 151 N N -0.092 118.677 118.700 0.115 0.000 3.106 151 N HA 0.143 4.883 4.740 -0.001 0.000 0.253 151 N C -0.543 175.126 175.510 0.265 0.000 1.506 151 N CA -1.072 52.081 53.050 0.171 0.000 0.876 151 N CB 0.958 39.559 38.487 0.189 0.000 1.452 151 N HN 0.136 nan 8.380 nan 0.000 0.542 152 K N -0.409 120.107 120.400 0.192 0.000 2.486 152 K HA 0.274 4.594 4.320 -0.001 0.000 0.194 152 K C 0.658 177.367 176.600 0.182 0.000 1.033 152 K CA 0.604 56.994 56.287 0.171 0.000 1.004 152 K CB -0.258 32.306 32.500 0.107 0.000 0.798 152 K HN 0.425 nan 8.250 nan 0.000 0.495 153 L N -0.180 121.176 121.223 0.221 0.000 2.513 153 L HA 0.117 4.457 4.340 -0.001 0.000 0.222 153 L C 0.842 178.021 176.870 0.514 0.000 1.096 153 L CA -0.289 54.717 54.840 0.276 0.000 0.857 153 L CB 0.168 42.335 42.059 0.179 0.000 1.026 153 L HN -0.037 nan 8.230 nan 0.000 0.469 154 R N 0.162 120.888 120.500 0.378 0.000 2.570 154 R HA 0.130 4.470 4.340 -0.001 0.000 0.277 154 R C -1.067 175.404 176.300 0.284 0.000 1.039 154 R CA 0.562 56.844 56.100 0.303 0.000 1.065 154 R CB 0.103 30.535 30.300 0.221 0.000 0.964 154 R HN 0.043 nan 8.270 nan 0.000 0.428 155 H N 1.665 120.814 119.070 0.131 0.000 2.894 155 H HA 0.293 4.849 4.556 -0.001 0.000 0.367 155 H C -1.350 173.966 175.328 -0.021 0.000 1.144 155 H CA -0.819 55.292 56.048 0.106 0.000 1.180 155 H CB 1.343 31.244 29.762 0.231 0.000 1.758 155 H HN 0.388 nan 8.280 nan 0.000 0.541 156 L N 4.326 125.598 121.223 0.083 0.000 2.361 156 L HA 0.355 4.695 4.340 -0.001 0.000 0.278 156 L C -0.740 176.123 176.870 -0.012 0.000 1.113 156 L CA -0.099 54.783 54.840 0.070 0.000 0.849 156 L CB -0.747 41.389 42.059 0.129 0.000 1.155 156 L HN 0.583 nan 8.230 nan 0.000 0.452 157 I N 2.345 122.825 120.570 -0.151 0.000 3.023 157 I HA 0.956 5.126 4.170 -0.001 0.000 0.312 157 I C -0.277 175.698 176.117 -0.237 0.000 1.056 157 I CA -0.416 60.663 61.300 -0.367 0.000 1.033 157 I CB 2.155 39.707 38.000 -0.747 0.000 1.233 157 I HN 0.644 nan 8.210 nan 0.000 0.462 158 S N 2.204 117.661 115.700 -0.405 0.000 2.550 158 S HA 0.892 5.362 4.470 -0.001 0.000 0.270 158 S C -0.764 173.548 174.600 -0.481 0.000 1.145 158 S CA -0.291 57.572 58.200 -0.561 0.000 0.852 158 S CB 1.401 64.116 63.200 -0.809 0.000 1.119 158 S HN 1.689 nan 8.310 nan 0.000 0.465 159 V N -0.715 118.925 119.914 -0.457 0.000 3.074 159 V HA 0.686 4.805 4.120 -0.001 0.000 0.314 159 V C -0.150 175.771 176.094 -0.287 0.000 1.117 159 V CA -1.332 60.783 62.300 -0.309 0.000 1.014 159 V CB 1.511 33.207 31.823 -0.212 0.000 1.057 159 V HN 1.208 nan 8.190 nan 0.000 0.438 160 K N 1.743 122.022 120.400 -0.202 0.000 2.484 160 K HA 0.161 4.481 4.320 -0.001 0.000 0.280 160 K C -0.285 176.256 176.600 -0.098 0.000 1.013 160 K CA -0.467 55.734 56.287 -0.144 0.000 1.029 160 K CB 0.461 32.906 32.500 -0.092 0.000 0.902 160 K HN 0.732 nan 8.250 nan 0.000 0.481 161 L N 4.992 126.167 121.223 -0.080 0.000 2.628 161 L HA 0.022 4.362 4.340 -0.001 0.000 0.274 161 L C 1.136 177.988 176.870 -0.031 0.000 1.209 161 L CA 2.239 57.047 54.840 -0.053 0.000 0.930 161 L CB 0.082 42.108 42.059 -0.055 0.000 1.183 161 L HN 1.004 nan 8.230 nan 0.000 0.492 162 G N 2.885 111.672 108.800 -0.021 0.000 2.253 162 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.209 162 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.209 162 G C 0.298 175.193 174.900 -0.008 0.000 0.997 162 G CA -0.235 44.859 45.100 -0.009 0.000 0.640 162 G HN 0.513 nan 8.290 nan 0.000 0.496 163 K N 0.960 121.349 120.400 -0.019 0.000 2.118 163 K HA 0.580 4.900 4.320 -0.001 0.000 0.267 163 K C 0.391 176.982 176.600 -0.015 0.000 0.991 163 K CA -0.756 55.511 56.287 -0.035 0.000 0.916 163 K CB 1.437 33.897 32.500 -0.067 0.000 1.041 163 K HN 0.157 nan 8.250 nan 0.000 0.455 164 I N 4.491 125.041 120.570 -0.034 0.000 2.396 164 I HA 0.090 4.260 4.170 -0.001 0.000 0.289 164 I C -1.906 174.172 176.117 -0.066 0.000 1.056 164 I CA -2.605 58.686 61.300 -0.016 0.000 1.365 164 I CB 0.567 38.557 38.000 -0.017 0.000 1.407 164 I HN 0.133 nan 8.210 nan 0.000 0.509 165 P HA 0.084 nan 4.420 nan 0.000 0.256 165 P C 0.016 177.233 177.300 -0.139 0.000 1.688 165 P CA -0.083 62.927 63.100 -0.149 0.000 1.162 165 P CB -0.492 31.079 31.700 -0.216 0.000 1.870 166 T N -1.983 112.500 114.554 -0.118 0.000 2.897 166 T HA 0.237 4.587 4.350 -0.001 0.000 0.278 166 T C 1.496 176.152 174.700 -0.072 0.000 0.981 166 T CA -0.734 61.308 62.100 -0.097 0.000 0.973 166 T CB 0.452 69.265 68.868 -0.092 0.000 1.092 166 T HN -0.080 nan 8.240 nan 0.000 0.543 167 V N 1.090 120.982 119.914 -0.037 0.000 2.317 167 V HA -0.201 3.919 4.120 -0.001 0.000 0.251 167 V C 2.664 178.760 176.094 0.003 0.000 1.065 167 V CA 2.277 64.582 62.300 0.008 0.000 1.049 167 V CB -0.980 30.847 31.823 0.007 0.000 0.651 167 V HN 0.929 nan 8.190 nan 0.000 0.450 168 E N -0.647 119.532 120.200 -0.034 0.000 2.140 168 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 168 E C 2.064 178.630 176.600 -0.057 0.000 0.973 168 E CA 0.551 56.926 56.400 -0.043 0.000 0.829 168 E CB -0.164 29.505 29.700 -0.052 0.000 0.781 168 E HN 0.503 nan 8.360 nan 0.000 0.466 169 N N 0.789 119.444 118.700 -0.076 0.000 2.223 169 N HA -0.042 4.698 4.740 -0.001 0.000 0.185 169 N C 0.362 175.799 175.510 -0.121 0.000 1.016 169 N CA 0.538 53.530 53.050 -0.097 0.000 0.863 169 N CB 0.018 38.441 38.487 -0.107 0.000 0.983 169 N HN -0.088 nan 8.380 nan 0.000 0.429 170 S N 0.143 115.768 115.700 -0.125 0.000 2.603 170 S HA 0.314 4.784 4.470 -0.001 0.000 0.268 170 S C 0.263 174.771 174.600 -0.153 0.000 1.317 170 S CA -0.497 57.580 58.200 -0.204 0.000 1.012 170 S CB 1.449 64.473 63.200 -0.293 0.000 0.926 170 S HN 0.149 nan 8.310 nan 0.000 0.539 171 I N 1.407 121.809 120.570 -0.280 0.000 2.530 171 I HA 0.474 4.644 4.170 -0.001 0.000 0.297 171 I C -1.510 174.359 176.117 -0.413 0.000 1.011 171 I CA -1.032 60.115 61.300 -0.256 0.000 1.107 171 I CB 0.956 38.743 38.000 -0.355 0.000 1.285 171 I HN 0.496 nan 8.210 nan 0.000 0.436 172 F N 6.380 126.092 119.950 -0.396 0.000 2.371 172 F HA 0.323 4.850 4.527 -0.000 0.000 0.363 172 F C 1.224 176.872 175.800 -0.253 0.000 1.122 172 F CA -0.392 57.437 58.000 -0.286 0.000 1.129 172 F CB 0.663 39.551 39.000 -0.187 0.000 1.173 172 F HN 0.550 nan 8.300 nan 0.000 0.489 173 H N 3.654 122.739 119.070 0.024 0.000 2.329 173 H HA 0.172 4.728 4.556 -0.001 0.000 0.306 173 H C 0.472 175.874 175.328 0.122 0.000 1.062 173 H CA 1.388 57.387 56.048 -0.082 0.000 1.364 173 H CB 0.390 29.974 29.762 -0.297 0.000 1.409 173 H HN 0.581 nan 8.280 nan 0.000 0.519 174 M N -1.752 118.036 119.600 0.313 0.000 2.724 174 M HA 0.531 5.010 4.480 -0.001 0.000 0.280 174 M C -1.699 174.568 176.300 -0.055 0.000 1.090 174 M CA -0.846 54.607 55.300 0.254 0.000 0.838 174 M CB 1.938 34.727 32.600 0.316 0.000 1.729 174 M HN -0.054 nan 8.290 nan 0.000 0.530 175 A N 2.007 124.615 122.820 -0.353 0.000 2.524 175 A HA 0.712 5.032 4.320 -0.001 0.000 0.250 175 A C 0.079 177.451 177.584 -0.353 0.000 1.078 175 A CA 0.530 52.128 52.037 -0.732 0.000 0.761 175 A CB -0.667 18.057 19.000 -0.459 0.000 1.012 175 A HN 1.913 nan 8.150 nan 0.000 0.500 176 A N 2.999 125.642 122.820 -0.295 0.000 2.565 176 A HA 0.568 4.888 4.320 -0.001 0.000 0.298 176 A C -0.205 177.327 177.584 -0.087 0.000 1.062 176 A CA -0.278 51.600 52.037 -0.265 0.000 0.723 176 A CB 0.448 19.356 19.000 -0.153 0.000 1.282 176 A HN 1.542 nan 8.150 nan 0.000 0.400 177 W N 1.324 122.626 121.300 0.003 0.000 2.846 177 W HA 0.560 5.220 4.660 -0.001 0.000 0.391 177 W C -0.075 176.466 176.519 0.037 0.000 1.011 177 W CA 0.216 57.571 57.345 0.016 0.000 1.832 177 W CB 0.281 29.758 29.460 0.029 0.000 1.151 177 W HN 0.799 nan 8.180 nan 0.000 0.582 178 S N 0.619 116.404 115.700 0.141 0.000 2.603 178 S HA 0.684 5.154 4.470 -0.001 0.000 0.274 178 S C -0.524 174.079 174.600 0.005 0.000 1.168 178 S CA -0.074 58.215 58.200 0.150 0.000 0.963 178 S CB 1.259 64.578 63.200 0.198 0.000 1.078 178 S HN 0.305 nan 8.310 nan 0.000 0.477 179 G N 1.302 110.132 108.800 0.050 0.000 2.733 179 G HA2 0.821 4.781 3.960 -0.001 0.000 0.288 179 G HA3 0.821 4.781 3.960 -0.001 0.000 0.288 179 G C -1.138 173.694 174.900 -0.113 0.000 1.373 179 G CA -0.479 44.636 45.100 0.024 0.000 0.895 179 G HN 1.013 nan 8.290 nan 0.000 0.479 180 S N -2.012 113.606 115.700 -0.137 0.000 2.595 180 S HA 0.860 5.329 4.470 -0.001 0.000 0.270 180 S C -1.188 173.313 174.600 -0.166 0.000 1.145 180 S CA 0.435 58.391 58.200 -0.408 0.000 0.825 180 S CB 1.293 64.290 63.200 -0.339 0.000 1.107 180 S HN 2.356 nan 8.310 nan 0.000 0.461 181 A N 0.532 123.247 122.820 -0.175 0.000 2.601 181 A HA 0.880 5.200 4.320 -0.001 0.000 0.291 181 A C -0.988 176.640 177.584 0.073 0.000 1.075 181 A CA -0.142 51.817 52.037 -0.129 0.000 0.671 181 A CB 0.564 19.169 19.000 -0.658 0.000 1.277 181 A HN 2.338 nan 8.150 nan 0.000 0.417 182 c N -0.769 117.919 118.600 0.147 0.000 3.292 182 c HA 0.738 5.307 4.570 -0.001 0.000 0.368 182 c C -0.929 173.131 174.090 -0.050 0.000 1.141 182 c CA -0.751 55.663 56.329 0.143 0.000 1.194 182 c CB 0.182 42.739 42.510 0.078 0.000 1.533 182 c HN 1.357 nan 8.230 nan 0.000 0.532 183 H N 0.997 119.841 119.070 -0.377 0.000 2.458 183 H HA 0.582 5.138 4.556 -0.001 0.000 0.330 183 H C 0.551 175.710 175.328 -0.282 0.000 1.111 183 H CA 0.386 56.036 56.048 -0.663 0.000 1.245 183 H CB 1.465 30.518 29.762 -1.182 0.000 1.456 183 H HN 0.834 nan 8.280 nan 0.000 0.488 184 D N 2.193 122.389 120.400 -0.340 0.000 2.363 184 D HA 0.170 4.810 4.640 -0.001 0.000 0.214 184 D C 1.471 177.856 176.300 0.141 0.000 1.093 184 D CA 0.524 54.502 54.000 -0.036 0.000 0.837 184 D CB 0.535 41.356 40.800 0.036 0.000 0.948 184 D HN 0.822 nan 8.370 nan 0.000 0.507 185 G N 0.608 109.507 108.800 0.164 0.000 2.313 185 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.215 185 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.215 185 G C 1.167 176.130 174.900 0.104 0.000 1.023 185 G CA 0.218 45.426 45.100 0.182 0.000 0.626 185 G HN 0.383 nan 8.290 nan 0.000 0.503 186 K N -0.254 120.116 120.400 -0.050 0.000 2.424 186 K HA 0.435 4.755 4.320 -0.001 0.000 0.198 186 K C 0.390 176.860 176.600 -0.217 0.000 1.190 186 K CA 0.785 57.005 56.287 -0.111 0.000 0.935 186 K CB 1.044 33.434 32.500 -0.182 0.000 1.087 186 K HN 0.270 nan 8.250 nan 0.000 0.524 187 E N -0.766 119.063 120.200 -0.617 0.000 2.388 187 E HA 0.162 4.511 4.350 -0.001 0.000 0.281 187 E C -2.008 173.989 176.600 -1.005 0.000 1.046 187 E CA -0.625 55.346 56.400 -0.715 0.000 0.825 187 E CB 0.511 29.759 29.700 -0.752 0.000 1.243 187 E HN -0.007 nan 8.360 nan 0.000 0.438 188 W N 1.972 122.901 121.300 -0.618 0.000 2.266 188 W HA 0.400 5.060 4.660 -0.000 0.000 0.317 188 W C 0.098 176.178 176.519 -0.733 0.000 1.310 188 W CA -0.016 56.972 57.345 -0.595 0.000 1.207 188 W CB 1.412 30.519 29.460 -0.588 0.000 1.199 188 W HN 0.196 nan 8.180 nan 0.000 0.544 189 T N 4.020 118.409 114.554 -0.275 0.000 2.795 189 T HA 0.357 4.707 4.350 -0.001 0.000 0.282 189 T C -1.162 173.348 174.700 -0.316 0.000 0.980 189 T CA -0.376 61.636 62.100 -0.146 0.000 1.012 189 T CB 0.315 69.197 68.868 0.023 0.000 0.936 189 T HN 0.049 nan 8.240 nan 0.000 0.457 190 Y N 2.099 122.414 120.300 0.025 0.000 2.376 190 Y HA 0.641 5.191 4.550 -0.001 0.000 0.340 190 Y C -0.071 175.795 175.900 -0.055 0.000 0.965 190 Y CA -1.247 56.800 58.100 -0.087 0.000 1.078 190 Y CB 1.047 39.398 38.460 -0.181 0.000 1.193 190 Y HN 0.477 nan 8.280 nan 0.000 0.452 191 I N 2.308 122.915 120.570 0.061 0.000 2.433 191 I HA 0.753 4.923 4.170 -0.001 0.000 0.292 191 I C 0.059 176.173 176.117 -0.004 0.000 1.001 191 I CA -0.327 60.978 61.300 0.009 0.000 1.119 191 I CB 2.115 40.082 38.000 -0.055 0.000 1.289 191 I HN 0.790 nan 8.210 nan 0.000 0.438 192 G N 5.240 114.023 108.800 -0.028 0.000 2.741 192 G HA2 0.602 4.562 3.960 -0.001 0.000 0.293 192 G HA3 0.602 4.562 3.960 -0.001 0.000 0.293 192 G C -1.576 173.199 174.900 -0.208 0.000 1.457 192 G CA -0.397 44.649 45.100 -0.090 0.000 1.098 192 G HN 0.306 nan 8.290 nan 0.000 0.536 193 V N 3.394 123.091 119.914 -0.362 0.000 2.398 193 V HA 0.669 4.788 4.120 -0.001 0.000 0.286 193 V C -0.508 174.862 176.094 -1.207 0.000 1.026 193 V CA -0.569 61.358 62.300 -0.621 0.000 0.868 193 V CB 1.309 32.775 31.823 -0.596 0.000 0.982 193 V HN 0.962 nan 8.190 nan 0.000 0.443 194 D N 2.845 122.654 120.400 -0.983 0.000 2.744 194 D HA 0.781 5.421 4.640 -0.001 0.000 0.304 194 D C -0.057 176.096 176.300 -0.246 0.000 1.179 194 D CA 0.103 53.505 54.000 -0.997 0.000 1.024 194 D CB 1.918 42.428 40.800 -0.484 0.000 1.453 194 D HN 1.151 nan 8.370 nan 0.000 0.529 195 G N -0.626 108.287 108.800 0.188 0.000 2.462 195 G HA2 0.137 4.097 3.960 -0.001 0.000 0.685 195 G HA3 0.137 4.097 3.960 -0.001 0.000 0.685 195 G C -2.964 172.166 174.900 0.384 0.000 1.295 195 G CA -0.491 44.756 45.100 0.245 0.000 0.941 195 G HN 0.663 nan 8.290 nan 0.000 0.554 196 P HA 0.284 nan 4.420 nan 0.000 0.274 196 P C 0.780 178.176 177.300 0.159 0.000 1.237 196 P CA -0.052 63.143 63.100 0.158 0.000 0.793 196 P CB 0.987 32.745 31.700 0.096 0.000 0.977 197 E N 1.051 121.287 120.200 0.060 0.000 2.097 197 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 197 E C 1.501 178.130 176.600 0.049 0.000 1.000 197 E CA 2.042 58.451 56.400 0.015 0.000 0.804 197 E CB -0.309 29.368 29.700 -0.039 0.000 0.740 197 E HN 0.662 nan 8.360 nan 0.000 0.454 198 N N -0.643 118.085 118.700 0.045 0.000 2.467 198 N HA -0.080 4.660 4.740 -0.001 0.000 0.184 198 N C 0.718 176.258 175.510 0.051 0.000 1.106 198 N CA 0.318 53.390 53.050 0.036 0.000 0.892 198 N CB 0.325 38.827 38.487 0.024 0.000 0.969 198 N HN -0.100 nan 8.380 nan 0.000 0.454 199 N N 0.263 119.013 118.700 0.083 0.000 2.605 199 N HA 0.240 4.980 4.740 -0.001 0.000 0.265 199 N C -1.282 174.305 175.510 0.128 0.000 1.625 199 N CA -0.278 52.827 53.050 0.093 0.000 0.862 199 N CB 0.776 39.309 38.487 0.077 0.000 1.415 199 N HN 0.360 nan 8.380 nan 0.000 0.513 200 A N 0.400 123.316 122.820 0.161 0.000 2.386 200 A HA 0.525 4.844 4.320 -0.001 0.000 0.246 200 A C -0.319 177.304 177.584 0.065 0.000 1.089 200 A CA -0.033 52.114 52.037 0.183 0.000 0.790 200 A CB 0.369 19.573 19.000 0.340 0.000 1.042 200 A HN 0.448 nan 8.150 nan 0.000 0.497 201 L N 1.085 122.284 121.223 -0.040 0.000 2.439 201 L HA 0.563 4.903 4.340 -0.001 0.000 0.270 201 L C -0.805 175.970 176.870 -0.158 0.000 0.972 201 L CA -0.359 54.419 54.840 -0.105 0.000 0.836 201 L CB 1.621 43.614 42.059 -0.110 0.000 1.255 201 L HN 0.739 nan 8.230 nan 0.000 0.404 202 L N 5.112 126.277 121.223 -0.098 0.000 2.349 202 L HA 0.459 4.798 4.340 -0.001 0.000 0.275 202 L C -0.737 176.093 176.870 -0.067 0.000 1.115 202 L CA 0.026 54.816 54.840 -0.083 0.000 0.820 202 L CB 0.316 42.372 42.059 -0.005 0.000 1.135 202 L HN 0.643 nan 8.230 nan 0.000 0.445 203 K N 6.514 126.882 120.400 -0.055 0.000 2.397 203 K HA 0.544 4.863 4.320 -0.001 0.000 0.253 203 K C -1.295 175.341 176.600 0.060 0.000 0.932 203 K CA -0.528 55.765 56.287 0.010 0.000 0.795 203 K CB 2.215 34.728 32.500 0.021 0.000 1.159 203 K HN 0.502 nan 8.250 nan 0.000 0.424 204 I N 2.237 122.860 120.570 0.089 0.000 2.412 204 I HA 0.345 4.514 4.170 -0.001 0.000 0.296 204 I C -0.336 175.871 176.117 0.150 0.000 0.987 204 I CA -0.784 60.573 61.300 0.095 0.000 1.180 204 I CB 1.596 39.624 38.000 0.046 0.000 1.340 204 I HN 0.379 nan 8.210 nan 0.000 0.455 205 K N 5.195 125.682 120.400 0.145 0.000 2.323 205 K HA 0.384 4.704 4.320 -0.001 0.000 0.259 205 K C -1.795 174.925 176.600 0.201 0.000 0.947 205 K CA -0.666 55.675 56.287 0.090 0.000 0.819 205 K CB 1.546 34.049 32.500 0.005 0.000 1.109 205 K HN 0.469 nan 8.250 nan 0.000 0.429 206 Y N 4.197 124.502 120.300 0.008 0.000 2.356 206 Y HA 0.326 4.876 4.550 -0.001 0.000 0.334 206 Y C 0.653 176.584 175.900 0.052 0.000 0.958 206 Y CA 0.658 58.758 58.100 0.000 0.000 1.196 206 Y CB 1.063 39.516 38.460 -0.012 0.000 1.137 206 Y HN 0.991 nan 8.280 nan 0.000 0.485 207 G N 4.849 113.536 108.800 -0.189 0.000 2.646 207 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.324 207 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.324 207 G C 0.931 175.920 174.900 0.148 0.000 1.195 207 G CA 0.911 46.021 45.100 0.015 0.000 0.976 207 G HN 0.529 nan 8.290 nan 0.000 0.546 208 E N 1.471 121.701 120.200 0.051 0.000 2.415 208 E HA 0.438 4.788 4.350 -0.001 0.000 0.197 208 E C 1.464 178.008 176.600 -0.094 0.000 1.007 208 E CA 0.788 57.190 56.400 0.002 0.000 0.890 208 E CB 0.176 29.893 29.700 0.030 0.000 0.891 208 E HN 0.906 nan 8.360 nan 0.000 0.496 209 A N 1.086 123.882 122.820 -0.039 0.000 2.328 209 A HA 0.380 4.700 4.320 -0.001 0.000 0.284 209 A C -0.890 176.643 177.584 -0.086 0.000 1.160 209 A CA -0.379 51.652 52.037 -0.010 0.000 0.818 209 A CB -0.093 18.963 19.000 0.094 0.000 1.087 209 A HN -0.022 nan 8.150 nan 0.000 0.504 210 Y N 1.792 122.162 120.300 0.116 0.000 2.402 210 Y HA 0.267 4.816 4.550 -0.001 0.000 0.333 210 Y C 1.750 177.701 175.900 0.085 0.000 1.076 210 Y CA 0.859 59.019 58.100 0.099 0.000 1.299 210 Y CB 1.071 39.573 38.460 0.070 0.000 1.197 210 Y HN 0.809 nan 8.280 nan 0.000 0.517 211 T N -2.532 112.133 114.554 0.184 0.000 2.987 211 T HA 0.234 4.584 4.350 -0.001 0.000 0.248 211 T C -0.056 174.691 174.700 0.078 0.000 0.997 211 T CA 0.167 62.334 62.100 0.113 0.000 1.013 211 T CB 0.531 69.445 68.868 0.078 0.000 1.077 211 T HN 0.460 nan 8.240 nan 0.000 0.483 212 D N 0.523 120.970 120.400 0.080 0.000 2.639 212 D HA 0.538 5.177 4.640 -0.001 0.000 0.271 212 D C -1.350 174.976 176.300 0.043 0.000 1.254 212 D CA -0.087 53.944 54.000 0.051 0.000 0.810 212 D CB 2.240 43.056 40.800 0.028 0.000 1.351 212 D HN 0.369 nan 8.370 nan 0.000 0.427 213 T N -1.900 112.665 114.554 0.017 0.000 2.864 213 T HA 0.680 5.030 4.350 -0.001 0.000 0.299 213 T C -1.431 173.264 174.700 -0.009 0.000 1.166 213 T CA -0.676 61.400 62.100 -0.039 0.000 1.007 213 T CB 1.596 70.371 68.868 -0.155 0.000 1.219 213 T HN 0.336 nan 8.240 nan 0.000 0.506 214 Y N 0.251 120.435 120.300 -0.192 0.000 2.512 214 Y HA 0.548 5.098 4.550 -0.001 0.000 0.348 214 Y C -0.464 175.317 175.900 -0.198 0.000 0.990 214 Y CA -0.842 57.184 58.100 -0.123 0.000 1.033 214 Y CB 1.813 40.256 38.460 -0.029 0.000 1.259 214 Y HN 0.814 nan 8.280 nan 0.000 0.461 215 H N 1.810 120.663 119.070 -0.362 0.000 2.533 215 H HA 0.242 4.797 4.556 -0.001 0.000 0.343 215 H C -0.445 174.883 175.328 0.000 0.000 1.160 215 H CA -0.561 55.403 56.048 -0.139 0.000 1.218 215 H CB 2.190 31.853 29.762 -0.164 0.000 1.566 215 H HN 0.592 nan 8.280 nan 0.000 0.522 216 S N 1.583 117.378 115.700 0.158 0.000 2.546 216 S HA -0.053 4.416 4.470 -0.001 0.000 0.290 216 S C 0.605 175.267 174.600 0.103 0.000 1.290 216 S CA -0.004 58.242 58.200 0.078 0.000 1.069 216 S CB -0.181 63.049 63.200 0.049 0.000 0.846 216 S HN 0.624 nan 8.310 nan 0.000 0.495 217 Y N 2.595 122.965 120.300 0.118 0.000 2.430 217 Y HA 0.654 5.204 4.550 -0.001 0.000 0.254 217 Y C 1.277 177.224 175.900 0.078 0.000 1.088 217 Y CA 0.084 58.243 58.100 0.098 0.000 1.267 217 Y CB -0.235 38.319 38.460 0.157 0.000 1.204 217 Y HN 0.590 nan 8.280 nan 0.000 0.515 218 A N 0.285 123.003 122.820 -0.171 0.000 2.469 218 A HA 0.263 4.582 4.320 -0.001 0.000 0.245 218 A C 0.397 177.944 177.584 -0.062 0.000 1.221 218 A CA 0.043 52.041 52.037 -0.065 0.000 0.946 218 A CB -0.618 18.312 19.000 -0.117 0.000 1.049 218 A HN 0.446 nan 8.150 nan 0.000 0.529 219 N N 0.205 118.863 118.700 -0.069 0.000 2.735 219 N HA -0.171 4.569 4.740 -0.001 0.000 0.248 219 N C -0.520 174.978 175.510 -0.020 0.000 1.083 219 N CA 1.081 54.117 53.050 -0.022 0.000 0.703 219 N CB -1.105 37.385 38.487 0.005 0.000 1.005 219 N HN 0.437 nan 8.380 nan 0.000 0.550 220 N N 0.787 119.461 118.700 -0.044 0.000 2.685 220 N HA 0.290 5.029 4.740 -0.001 0.000 0.252 220 N C -0.809 174.689 175.510 -0.020 0.000 1.261 220 N CA -0.435 52.600 53.050 -0.026 0.000 0.768 220 N CB 0.199 38.672 38.487 -0.023 0.000 1.304 220 N HN 0.276 nan 8.380 nan 0.000 0.536 221 I N 1.059 121.642 120.570 0.022 0.000 7.474 221 I HA -0.329 3.840 4.170 -0.001 0.000 0.126 221 I C -0.026 176.166 176.117 0.125 0.000 1.805 221 I CA -0.000 61.350 61.300 0.083 0.000 2.128 221 I CB -0.739 37.255 38.000 -0.009 0.000 3.592 221 I HN 0.359 nan 8.210 nan 0.000 0.196 222 L N 5.104 126.407 121.223 0.134 0.000 2.578 222 L HA 0.271 4.610 4.340 -0.001 0.000 0.279 222 L C 0.608 177.587 176.870 0.182 0.000 1.227 222 L CA 1.204 56.090 54.840 0.076 0.000 0.900 222 L CB 0.282 42.378 42.059 0.061 0.000 1.144 222 L HN 0.421 nan 8.230 nan 0.000 0.496 223 R N 2.207 122.771 120.500 0.106 0.000 2.707 223 R HA 0.653 4.993 4.340 -0.001 0.000 0.272 223 R C -0.835 175.487 176.300 0.037 0.000 1.011 223 R CA -0.413 55.770 56.100 0.137 0.000 0.893 223 R CB 2.073 32.449 30.300 0.126 0.000 1.233 223 R HN 0.774 nan 8.270 nan 0.000 0.464 224 T N -1.023 113.543 114.554 0.021 0.000 2.645 224 T HA 0.187 4.536 4.350 -0.001 0.000 0.273 224 T C 0.330 174.998 174.700 -0.054 0.000 0.960 224 T CA -0.370 61.696 62.100 -0.056 0.000 1.051 224 T CB 1.528 70.338 68.868 -0.096 0.000 1.366 224 T HN 0.568 nan 8.240 nan 0.000 0.536 225 Q N 0.050 119.779 119.800 -0.119 0.000 2.119 225 Q HA -0.022 4.318 4.340 -0.001 0.000 0.201 225 Q C -0.104 175.842 176.000 -0.091 0.000 0.972 225 Q CA 1.172 56.904 55.803 -0.118 0.000 0.847 225 Q CB 0.070 28.707 28.738 -0.168 0.000 0.903 225 Q HN 0.613 nan 8.270 nan 0.000 0.433 226 E N -0.133 119.976 120.200 -0.151 0.000 2.791 226 E HA -0.169 4.180 4.350 -0.001 0.000 0.271 226 E C -0.555 175.837 176.600 -0.347 0.000 1.044 226 E CA 1.156 57.488 56.400 -0.112 0.000 0.814 226 E CB -2.204 27.621 29.700 0.208 0.000 1.400 226 E HN 0.454 nan 8.360 nan 0.000 0.423 227 S N -2.479 112.805 115.700 -0.694 0.000 2.656 227 S HA 0.761 5.230 4.470 -0.001 0.000 0.273 227 S C -0.209 173.941 174.600 -0.750 0.000 1.168 227 S CA -0.611 57.188 58.200 -0.667 0.000 0.817 227 S CB 1.954 65.136 63.200 -0.031 0.000 1.146 227 S HN 0.634 nan 8.310 nan 0.000 0.475 228 A N 0.787 123.451 122.820 -0.259 0.000 2.546 228 A HA 0.447 4.766 4.320 -0.001 0.000 0.243 228 A C 1.025 178.593 177.584 -0.027 0.000 1.063 228 A CA -0.074 51.954 52.037 -0.016 0.000 0.757 228 A CB -1.539 17.636 19.000 0.293 0.000 0.991 228 A HN 1.603 nan 8.150 nan 0.000 0.503 229 c N 2.076 120.654 118.600 -0.036 0.000 2.640 229 c HA 0.528 5.098 4.570 -0.001 0.000 0.330 229 c C 0.328 174.460 174.090 0.069 0.000 1.416 229 c CA -1.287 55.041 56.329 -0.001 0.000 2.396 229 c CB -0.135 42.358 42.510 -0.028 0.000 2.330 229 c HN 0.799 nan 8.230 nan 0.000 0.704 230 N N -0.453 118.295 118.700 0.080 0.000 2.410 230 N HA 0.422 5.162 4.740 -0.001 0.000 0.287 230 N C -1.588 174.093 175.510 0.285 0.000 1.044 230 N CA -0.167 52.975 53.050 0.153 0.000 0.881 230 N CB 1.810 40.193 38.487 -0.174 0.000 1.405 230 N HN 0.749 nan 8.380 nan 0.000 0.490 231 c N 2.528 121.325 118.600 0.327 0.000 2.382 231 c HA 0.678 5.248 4.570 -0.001 0.000 0.327 231 c C 0.454 174.617 174.090 0.122 0.000 1.250 231 c CA -0.796 55.635 56.329 0.170 0.000 1.707 231 c CB 0.075 42.584 42.510 -0.001 0.000 2.272 231 c HN 0.682 nan 8.230 nan 0.000 0.506 232 I N 1.759 122.324 120.570 -0.007 0.000 2.571 232 I HA 0.555 4.724 4.170 -0.001 0.000 0.289 232 I C 0.775 176.626 176.117 -0.444 0.000 1.115 232 I CA 0.378 61.514 61.300 -0.273 0.000 1.045 232 I CB 1.448 39.391 38.000 -0.096 0.000 1.238 232 I HN 0.949 nan 8.210 nan 0.000 0.424 233 G N 4.704 112.972 108.800 -0.887 0.000 2.321 233 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.287 233 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.287 233 G C 1.056 175.303 174.900 -1.088 0.000 1.018 233 G CA 0.708 45.365 45.100 -0.738 0.000 0.855 233 G HN 2.045 nan 8.290 nan 0.000 0.507 234 G N -1.571 106.555 108.800 -1.124 0.000 2.217 234 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.246 234 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.246 234 G C 0.153 174.552 174.900 -0.835 0.000 0.990 234 G CA 0.391 44.527 45.100 -1.606 0.000 0.627 234 G HN 1.054 nan 8.290 nan 0.000 0.522 235 N N 0.643 118.998 118.700 -0.575 0.000 2.426 235 N HA 0.500 5.240 4.740 -0.001 0.000 0.257 235 N C -0.277 174.997 175.510 -0.392 0.000 1.002 235 N CA 0.103 52.865 53.050 -0.479 0.000 0.942 235 N CB 1.199 39.441 38.487 -0.408 0.000 1.112 235 N HN 0.275 nan 8.380 nan 0.000 0.499 236 c N 3.018 121.375 118.600 -0.406 0.000 2.303 236 c HA 0.431 5.001 4.570 -0.001 0.000 0.326 236 c C -0.104 173.791 174.090 -0.325 0.000 1.285 236 c CA -0.863 55.329 56.329 -0.228 0.000 1.675 236 c CB -1.258 41.165 42.510 -0.145 0.000 2.289 236 c HN 0.556 nan 8.230 nan 0.000 0.512 237 Y N 2.658 122.939 120.300 -0.031 0.000 2.342 237 Y HA 0.664 5.214 4.550 -0.001 0.000 0.334 237 Y C 0.023 175.943 175.900 0.033 0.000 1.067 237 Y CA -0.643 57.458 58.100 0.003 0.000 1.128 237 Y CB 1.056 39.507 38.460 -0.014 0.000 1.200 237 Y HN 0.570 nan 8.280 nan 0.000 0.464 238 L N 4.931 126.249 121.223 0.159 0.000 2.436 238 L HA 0.504 4.844 4.340 -0.001 0.000 0.268 238 L C -1.070 175.649 176.870 -0.252 0.000 0.974 238 L CA -0.818 54.007 54.840 -0.025 0.000 0.826 238 L CB 1.700 43.694 42.059 -0.110 0.000 1.291 238 L HN 0.701 nan 8.230 nan 0.000 0.406 239 M N 6.595 125.881 119.600 -0.524 0.000 2.185 239 M HA 0.440 4.919 4.480 -0.001 0.000 0.357 239 M C -0.938 175.073 176.300 -0.482 0.000 1.260 239 M CA -0.320 54.378 55.300 -1.003 0.000 1.124 239 M CB 0.550 32.572 32.600 -0.963 0.000 1.600 239 M HN 0.722 nan 8.290 nan 0.000 0.467 240 I N 1.484 121.810 120.570 -0.407 0.000 2.740 240 I HA 0.755 4.925 4.170 -0.001 0.000 0.303 240 I C -0.730 175.360 176.117 -0.045 0.000 1.044 240 I CA -0.520 60.679 61.300 -0.169 0.000 1.064 240 I CB 2.447 40.380 38.000 -0.112 0.000 1.249 240 I HN 0.593 nan 8.210 nan 0.000 0.433 241 T N 1.721 116.291 114.554 0.027 0.000 2.841 241 T HA 0.496 4.845 4.350 -0.001 0.000 0.296 241 T C -1.986 172.694 174.700 -0.034 0.000 1.166 241 T CA -0.264 61.877 62.100 0.068 0.000 1.007 241 T CB 1.746 70.604 68.868 -0.015 0.000 1.253 241 T HN 0.887 nan 8.240 nan 0.000 0.511 242 D N -0.444 119.873 120.400 -0.138 0.000 2.878 242 D HA 0.585 5.225 4.640 -0.001 0.000 0.211 242 D C -0.494 175.687 176.300 -0.200 0.000 1.271 242 D CA 0.690 54.499 54.000 -0.318 0.000 0.845 242 D CB 1.604 41.843 40.800 -0.935 0.000 1.679 242 D HN 1.079 nan 8.370 nan 0.000 0.536 243 G N 0.778 109.505 108.800 -0.122 0.000 2.359 243 G HA2 0.313 4.272 3.960 -0.001 0.000 0.314 243 G HA3 0.313 4.272 3.960 -0.001 0.000 0.314 243 G C -1.006 173.881 174.900 -0.022 0.000 1.364 243 G CA -0.257 44.806 45.100 -0.061 0.000 0.978 243 G HN 0.457 nan 8.290 nan 0.000 0.615 244 S N -0.358 115.352 115.700 0.017 0.000 2.549 244 S HA 0.460 4.930 4.470 -0.001 0.000 0.286 244 S C 1.833 176.495 174.600 0.104 0.000 1.314 244 S CA 0.949 59.174 58.200 0.042 0.000 1.062 244 S CB 0.823 64.050 63.200 0.045 0.000 0.865 244 S HN 2.057 nan 8.310 nan 0.000 0.498 245 A N 4.163 127.032 122.820 0.082 0.000 2.070 245 A HA 0.005 4.324 4.320 -0.001 0.000 0.220 245 A C 1.972 179.569 177.584 0.021 0.000 1.159 245 A CA 1.723 53.825 52.037 0.109 0.000 0.656 245 A CB -0.349 18.676 19.000 0.042 0.000 0.800 245 A HN 0.757 nan 8.150 nan 0.000 0.453 246 S N -1.980 113.707 115.700 -0.022 0.000 2.559 246 S HA 0.424 4.894 4.470 -0.001 0.000 0.226 246 S C 0.933 175.443 174.600 -0.150 0.000 1.000 246 S CA 0.170 58.296 58.200 -0.124 0.000 0.948 246 S CB 0.678 63.829 63.200 -0.081 0.000 0.870 246 S HN 0.780 nan 8.310 nan 0.000 0.497 247 G N 1.170 109.961 108.800 -0.015 0.000 3.340 247 G HA2 0.519 4.479 3.960 -0.001 0.000 0.176 247 G HA3 0.519 4.479 3.960 -0.001 0.000 0.176 247 G C -0.951 174.124 174.900 0.292 0.000 1.103 247 G CA -0.541 44.614 45.100 0.091 0.000 0.779 247 G HN 0.137 nan 8.290 nan 0.000 0.673 248 I N 1.871 122.602 120.570 0.269 0.000 2.416 248 I HA 0.378 4.548 4.170 -0.001 0.000 0.288 248 I C -0.250 175.912 176.117 0.075 0.000 1.051 248 I CA 0.014 61.461 61.300 0.244 0.000 1.375 248 I CB 0.696 38.793 38.000 0.163 0.000 1.407 248 I HN 0.066 nan 8.210 nan 0.000 0.516 249 S N 5.624 121.259 115.700 -0.108 0.000 2.395 249 S HA 0.192 4.661 4.470 -0.001 0.000 0.207 249 S C -0.036 174.502 174.600 -0.104 0.000 1.454 249 S CA -0.698 57.361 58.200 -0.235 0.000 1.211 249 S CB 0.569 63.411 63.200 -0.597 0.000 1.093 249 S HN 0.565 nan 8.310 nan 0.000 0.472 250 E N 2.516 122.757 120.200 0.068 0.000 2.129 250 E HA 0.214 4.564 4.350 -0.001 0.000 0.283 250 E C 0.522 177.242 176.600 0.200 0.000 1.080 250 E CA -0.527 55.953 56.400 0.132 0.000 0.867 250 E CB 0.239 30.035 29.700 0.161 0.000 1.056 250 E HN 0.776 nan 8.360 nan 0.000 0.404 251 C N 3.722 123.097 119.300 0.125 0.000 2.580 251 C HA 0.610 5.070 4.460 -0.001 0.000 0.371 251 C C 0.159 175.209 174.990 0.101 0.000 1.308 251 C CA -0.681 58.399 59.018 0.103 0.000 2.428 251 C CB 0.275 28.016 27.740 0.001 0.000 2.529 251 C HN 0.841 nan 8.230 nan 0.000 0.657 252 R N 0.217 120.718 120.500 0.002 0.000 2.836 252 R HA 0.683 5.023 4.340 -0.001 0.000 0.269 252 R C -1.660 174.541 176.300 -0.166 0.000 1.010 252 R CA -0.453 55.626 56.100 -0.036 0.000 0.930 252 R CB 1.686 31.876 30.300 -0.183 0.000 1.218 252 R HN 0.755 nan 8.270 nan 0.000 0.473 253 F N 1.242 121.080 119.950 -0.187 0.000 2.520 253 F HA 0.467 4.994 4.527 -0.001 0.000 0.322 253 F C -0.259 175.396 175.800 -0.241 0.000 1.103 253 F CA -0.817 57.088 58.000 -0.159 0.000 0.926 253 F CB 1.523 40.480 39.000 -0.073 0.000 1.154 253 F HN 0.016 nan 8.300 nan 0.000 0.453 254 L N 3.482 124.649 121.223 -0.095 0.000 2.289 254 L HA 0.437 4.777 4.340 -0.001 0.000 0.285 254 L C -0.163 176.631 176.870 -0.128 0.000 1.049 254 L CA -0.790 53.939 54.840 -0.185 0.000 0.804 254 L CB 1.511 43.395 42.059 -0.292 0.000 1.195 254 L HN 0.519 nan 8.230 nan 0.000 0.428 255 K N 4.546 124.825 120.400 -0.203 0.000 2.264 255 K HA 0.532 4.852 4.320 -0.001 0.000 0.277 255 K C -1.038 175.359 176.600 -0.339 0.000 1.067 255 K CA -0.410 55.631 56.287 -0.411 0.000 0.900 255 K CB 0.637 32.917 32.500 -0.366 0.000 1.124 255 K HN 0.494 nan 8.250 nan 0.000 0.469 256 I N 4.158 124.510 120.570 -0.364 0.000 2.378 256 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 256 I C -0.166 175.754 176.117 -0.328 0.000 0.992 256 I CA -0.788 60.344 61.300 -0.279 0.000 1.154 256 I CB 1.791 39.665 38.000 -0.210 0.000 1.315 256 I HN 0.438 nan 8.210 nan 0.000 0.448 257 R N 5.444 125.754 120.500 -0.316 0.000 2.439 257 R HA 0.325 4.665 4.340 -0.001 0.000 0.310 257 R C -0.475 175.574 176.300 -0.418 0.000 0.955 257 R CA -0.352 55.527 56.100 -0.369 0.000 0.853 257 R CB 0.869 30.973 30.300 -0.327 0.000 1.171 257 R HN 0.692 nan 8.270 nan 0.000 0.449 258 E N 2.753 122.585 120.200 -0.614 0.000 2.269 258 E HA -0.268 4.082 4.350 -0.001 0.000 0.223 258 E C 0.451 176.392 176.600 -1.098 0.000 1.244 258 E CA 0.746 56.419 56.400 -1.212 0.000 0.713 258 E CB -1.119 28.231 29.700 -0.583 0.000 1.178 258 E HN 1.176 nan 8.360 nan 0.000 0.370 259 G N -0.034 108.326 108.800 -0.733 0.000 2.179 259 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.260 259 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.260 259 G C 0.171 174.977 174.900 -0.155 0.000 0.977 259 G CA 0.582 45.523 45.100 -0.265 0.000 0.641 259 G HN 0.305 nan 8.290 nan 0.000 0.533 260 R N -0.431 119.949 120.500 -0.199 0.000 2.534 260 R HA 0.594 4.934 4.340 -0.001 0.000 0.301 260 R C 0.218 176.443 176.300 -0.125 0.000 0.961 260 R CA -1.003 55.025 56.100 -0.119 0.000 0.871 260 R CB 1.454 31.697 30.300 -0.095 0.000 1.170 260 R HN 0.229 nan 8.270 nan 0.000 0.446 261 I N 4.991 125.516 120.570 -0.075 0.000 2.587 261 I HA -0.014 4.156 4.170 -0.001 0.000 0.284 261 I C 1.567 177.641 176.117 -0.071 0.000 1.134 261 I CA 0.483 61.737 61.300 -0.077 0.000 1.410 261 I CB 0.454 38.449 38.000 -0.010 0.000 1.392 261 I HN 0.706 nan 8.210 nan 0.000 0.545 262 I N 2.422 122.927 120.570 -0.110 0.000 4.181 262 I HA 0.400 4.570 4.170 -0.001 0.000 0.331 262 I C 0.443 176.514 176.117 -0.076 0.000 1.312 262 I CA -0.046 61.199 61.300 -0.091 0.000 1.146 262 I CB 0.246 38.175 38.000 -0.118 0.000 1.074 262 I HN 0.463 nan 8.210 nan 0.000 0.402 263 K N 1.650 121.992 120.400 -0.096 0.000 2.578 263 K HA 0.408 4.728 4.320 -0.001 0.000 0.269 263 K C -1.489 175.029 176.600 -0.138 0.000 0.941 263 K CA -0.461 55.773 56.287 -0.088 0.000 0.847 263 K CB 2.452 34.907 32.500 -0.075 0.000 1.397 263 K HN 0.095 nan 8.250 nan 0.000 0.422 264 E N 3.305 123.391 120.200 -0.190 0.000 2.151 264 E HA 0.370 4.719 4.350 -0.001 0.000 0.275 264 E C -0.787 175.451 176.600 -0.603 0.000 0.936 264 E CA -0.598 55.557 56.400 -0.409 0.000 0.777 264 E CB 1.802 31.222 29.700 -0.466 0.000 1.108 264 E HN 0.342 nan 8.360 nan 0.000 0.401 265 I N 3.831 124.088 120.570 -0.523 0.000 2.355 265 I HA 0.251 4.421 4.170 -0.001 0.000 0.288 265 I C -0.926 174.944 176.117 -0.412 0.000 0.999 265 I CA -0.705 60.380 61.300 -0.358 0.000 1.163 265 I CB 0.591 38.535 38.000 -0.094 0.000 1.316 265 I HN 0.387 nan 8.210 nan 0.000 0.454 266 F N 7.101 127.072 119.950 0.034 0.000 2.371 266 F HA 0.445 4.972 4.527 -0.001 0.000 0.363 266 F C -1.963 173.860 175.800 0.039 0.000 1.122 266 F CA -2.563 55.453 58.000 0.025 0.000 1.129 266 F CB 0.018 39.015 39.000 -0.004 0.000 1.173 266 F HN 0.229 nan 8.300 nan 0.000 0.489 267 P HA 0.207 nan 4.420 nan 0.000 0.272 267 P C -0.130 177.242 177.300 0.119 0.000 1.223 267 P CA -0.312 62.875 63.100 0.144 0.000 0.784 267 P CB 0.717 32.526 31.700 0.180 0.000 0.923 268 T N -1.837 112.764 114.554 0.078 0.000 2.949 268 T HA 0.733 5.082 4.350 -0.001 0.000 0.287 268 T C 0.510 175.213 174.700 0.004 0.000 1.034 268 T CA 0.011 62.137 62.100 0.043 0.000 1.018 268 T CB 1.493 70.381 68.868 0.034 0.000 1.135 268 T HN 0.747 nan 8.240 nan 0.000 0.532 269 G N 0.993 109.777 108.800 -0.028 0.000 2.578 269 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.232 269 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.232 269 G C -0.325 174.530 174.900 -0.075 0.000 1.176 269 G CA -0.329 44.721 45.100 -0.084 0.000 0.968 269 G HN 0.873 nan 8.290 nan 0.000 0.583 270 R N 1.678 122.114 120.500 -0.107 0.000 2.429 270 R HA 0.384 4.723 4.340 -0.001 0.000 0.302 270 R C 1.326 177.621 176.300 -0.010 0.000 1.268 270 R CA 0.740 56.796 56.100 -0.074 0.000 1.090 270 R CB -0.040 30.195 30.300 -0.109 0.000 1.102 270 R HN 1.237 nan 8.270 nan 0.000 0.522 271 V N 1.308 121.231 119.914 0.014 0.000 3.528 271 V HA 0.178 4.298 4.120 -0.001 0.000 0.294 271 V C 1.931 178.071 176.094 0.077 0.000 1.404 271 V CA -0.137 62.198 62.300 0.057 0.000 1.065 271 V CB 0.085 31.945 31.823 0.062 0.000 0.904 271 V HN 0.467 nan 8.190 nan 0.000 0.435 272 K N 0.971 121.410 120.400 0.064 0.000 2.059 272 K HA -0.209 4.110 4.320 -0.001 0.000 0.212 272 K C 0.535 177.293 176.600 0.263 0.000 1.050 272 K CA 2.210 58.551 56.287 0.090 0.000 0.927 272 K CB -0.111 32.362 32.500 -0.045 0.000 0.714 272 K HN 0.777 nan 8.250 nan 0.000 0.447 273 H N -1.026 118.152 119.070 0.181 0.000 3.240 273 H HA 0.206 4.762 4.556 -0.001 0.000 0.329 273 H C -1.868 173.530 175.328 0.116 0.000 1.024 273 H CA -0.557 55.599 56.048 0.181 0.000 1.487 273 H CB 1.535 31.440 29.762 0.239 0.000 1.909 273 H HN -0.057 nan 8.280 nan 0.000 0.465 274 T N 4.832 119.430 114.554 0.073 0.000 2.928 274 T HA 0.369 4.719 4.350 -0.001 0.000 0.296 274 T C -1.011 173.702 174.700 0.022 0.000 1.000 274 T CA -0.953 61.212 62.100 0.110 0.000 0.989 274 T CB 1.667 70.595 68.868 0.099 0.000 1.005 274 T HN 0.734 nan 8.240 nan 0.000 0.442 275 E N 1.021 121.266 120.200 0.075 0.000 2.445 275 E HA 0.524 4.874 4.350 -0.001 0.000 0.279 275 E C -1.106 175.508 176.600 0.025 0.000 1.018 275 E CA -1.220 55.198 56.400 0.031 0.000 0.816 275 E CB 1.100 30.836 29.700 0.061 0.000 1.356 275 E HN 0.497 nan 8.360 nan 0.000 0.462 276 E N -0.430 119.773 120.200 0.004 0.000 2.269 276 E HA -0.210 4.140 4.350 -0.001 0.000 0.223 276 E C -0.730 175.868 176.600 -0.003 0.000 1.244 276 E CA 0.501 56.897 56.400 -0.008 0.000 0.713 276 E CB -1.845 27.828 29.700 -0.044 0.000 1.178 276 E HN 0.457 nan 8.360 nan 0.000 0.370 277 c N 0.952 119.546 118.600 -0.011 0.000 2.634 277 c HA 0.089 4.658 4.570 -0.001 0.000 0.418 277 c C 1.267 175.396 174.090 0.066 0.000 1.373 277 c CA 0.059 56.406 56.329 0.029 0.000 1.756 277 c CB -0.085 42.440 42.510 0.025 0.000 2.589 277 c HN 0.266 nan 8.230 nan 0.000 0.602 278 T N 3.939 118.574 114.554 0.134 0.000 2.753 278 T HA 0.351 4.701 4.350 -0.001 0.000 0.297 278 T C -0.053 174.806 174.700 0.265 0.000 0.981 278 T CA -0.258 61.969 62.100 0.212 0.000 0.956 278 T CB 0.102 69.146 68.868 0.293 0.000 0.936 278 T HN 0.782 nan 8.240 nan 0.000 0.463 279 c N 2.699 121.410 118.600 0.185 0.000 2.470 279 c HA 1.040 5.610 4.570 -0.001 0.000 0.341 279 c C 0.984 175.121 174.090 0.078 0.000 1.190 279 c CA -0.479 55.939 56.329 0.147 0.000 1.904 279 c CB 1.195 43.763 42.510 0.096 0.000 2.354 279 c HN 1.118 nan 8.230 nan 0.000 0.509 280 G N 0.044 108.854 108.800 0.016 0.000 2.547 280 G HA2 0.565 4.524 3.960 -0.001 0.000 0.291 280 G HA3 0.565 4.524 3.960 -0.001 0.000 0.291 280 G C -1.578 173.162 174.900 -0.267 0.000 1.471 280 G CA -0.582 44.490 45.100 -0.048 0.000 0.798 280 G HN 0.413 nan 8.290 nan 0.000 0.504 281 F N 1.398 121.276 119.950 -0.120 0.000 2.506 281 F HA 0.446 4.972 4.527 -0.001 0.000 0.371 281 F C 1.582 176.997 175.800 -0.642 0.000 1.078 281 F CA 0.504 58.343 58.000 -0.268 0.000 1.195 281 F CB 1.749 40.678 39.000 -0.118 0.000 1.099 281 F HN 0.597 nan 8.300 nan 0.000 0.548 282 A N 2.473 124.970 122.820 -0.538 0.000 2.072 282 A HA 0.254 4.573 4.320 -0.001 0.000 0.216 282 A C 0.795 178.306 177.584 -0.122 0.000 1.156 282 A CA 1.149 52.885 52.037 -0.501 0.000 0.701 282 A CB -0.245 18.603 19.000 -0.253 0.000 0.816 282 A HN 0.739 nan 8.150 nan 0.000 0.458 283 S N -3.099 112.593 115.700 -0.013 0.000 2.660 283 S HA 0.198 4.668 4.470 -0.001 0.000 0.264 283 S C -0.182 174.454 174.600 0.061 0.000 1.131 283 S CA -0.298 57.914 58.200 0.020 0.000 0.846 283 S CB -0.037 63.166 63.200 0.005 0.000 1.151 283 S HN 0.010 nan 8.310 nan 0.000 0.486 284 N N 0.539 119.247 118.700 0.013 0.000 2.512 284 N HA 0.061 4.801 4.740 -0.001 0.000 0.183 284 N C 1.139 176.682 175.510 0.055 0.000 1.073 284 N CA 0.870 53.926 53.050 0.010 0.000 0.911 284 N CB -0.224 38.260 38.487 -0.006 0.000 0.964 284 N HN 0.638 nan 8.380 nan 0.000 0.447 285 K N -0.558 119.866 120.400 0.040 0.000 2.214 285 K HA 0.086 4.406 4.320 -0.001 0.000 0.201 285 K C -0.215 176.377 176.600 -0.014 0.000 1.049 285 K CA 0.719 57.013 56.287 0.012 0.000 0.978 285 K CB 0.455 32.951 32.500 -0.006 0.000 0.842 285 K HN -0.097 nan 8.250 nan 0.000 0.474 286 T N 0.904 115.454 114.554 -0.006 0.000 2.841 286 T HA 0.477 4.827 4.350 -0.001 0.000 0.283 286 T C -0.653 173.969 174.700 -0.129 0.000 1.000 286 T CA -0.600 61.449 62.100 -0.085 0.000 0.977 286 T CB 1.965 70.788 68.868 -0.076 0.000 0.979 286 T HN 0.027 nan 8.240 nan 0.000 0.446 287 I N 2.565 122.978 120.570 -0.262 0.000 2.406 287 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 287 I C -0.047 175.926 176.117 -0.241 0.000 0.999 287 I CA -0.684 60.386 61.300 -0.382 0.000 1.124 287 I CB 1.828 39.485 38.000 -0.572 0.000 1.289 287 I HN 0.572 nan 8.210 nan 0.000 0.441 288 E N 5.072 125.215 120.200 -0.094 0.000 2.207 288 E HA 0.579 4.929 4.350 -0.001 0.000 0.270 288 E C -1.456 175.170 176.600 0.043 0.000 0.927 288 E CA -0.718 55.664 56.400 -0.029 0.000 0.799 288 E CB 2.354 32.194 29.700 0.233 0.000 1.172 288 E HN 0.473 nan 8.360 nan 0.000 0.404 289 c N 1.626 120.070 118.600 -0.260 0.000 2.626 289 c HA 0.785 5.355 4.570 -0.001 0.000 0.310 289 c C -0.137 173.663 174.090 -0.484 0.000 1.191 289 c CA -0.811 55.452 56.329 -0.109 0.000 1.517 289 c CB 0.918 43.474 42.510 0.076 0.000 2.102 289 c HN 0.797 nan 8.230 nan 0.000 0.479 290 A N 1.609 124.269 122.820 -0.266 0.000 2.271 290 A HA 0.772 5.091 4.320 -0.001 0.000 0.317 290 A C -0.250 177.346 177.584 0.021 0.000 1.245 290 A CA -0.189 51.742 52.037 -0.177 0.000 0.857 290 A CB 0.128 19.004 19.000 -0.207 0.000 1.175 290 A HN 1.001 nan 8.150 nan 0.000 0.512 291 c N 0.785 119.412 118.600 0.045 0.000 2.871 291 c HA 0.801 5.370 4.570 -0.001 0.000 0.351 291 c C 0.383 174.506 174.090 0.054 0.000 1.338 291 c CA -0.831 55.532 56.329 0.057 0.000 1.686 291 c CB 1.476 44.031 42.510 0.074 0.000 2.135 291 c HN 0.943 nan 8.230 nan 0.000 0.476 292 R N 1.218 121.749 120.500 0.052 0.000 2.387 292 R HA 0.366 4.706 4.340 -0.001 0.000 0.314 292 R C -1.469 174.896 176.300 0.108 0.000 0.958 292 R CA -0.072 56.052 56.100 0.040 0.000 0.846 292 R CB 0.765 31.062 30.300 -0.006 0.000 1.147 292 R HN 0.826 nan 8.270 nan 0.000 0.447 293 D N 3.180 123.613 120.400 0.055 0.000 2.373 293 D HA 0.060 4.700 4.640 -0.001 0.000 0.227 293 D C -0.048 176.104 176.300 -0.247 0.000 1.091 293 D CA -0.214 53.786 54.000 -0.000 0.000 0.840 293 D CB 1.325 42.140 40.800 0.025 0.000 1.060 293 D HN 0.601 nan 8.370 nan 0.000 0.502 294 N N 1.633 119.993 118.700 -0.567 0.000 2.398 294 N HA 0.017 4.757 4.740 -0.001 0.000 0.188 294 N C 0.534 175.723 175.510 -0.536 0.000 1.122 294 N CA 0.404 53.192 53.050 -0.437 0.000 0.866 294 N CB 0.518 38.870 38.487 -0.224 0.000 0.970 294 N HN 0.144 nan 8.380 nan 0.000 0.462 295 S N -1.583 113.648 115.700 -0.781 0.000 3.039 295 S HA 0.178 4.648 4.470 -0.001 0.000 0.251 295 S C 0.621 174.823 174.600 -0.663 0.000 1.064 295 S CA -0.049 57.653 58.200 -0.831 0.000 0.822 295 S CB 0.003 62.381 63.200 -1.370 0.000 0.802 295 S HN 0.273 nan 8.310 nan 0.000 0.519 296 Y N 1.466 121.662 120.300 -0.173 0.000 2.535 296 Y HA 0.456 5.006 4.550 -0.001 0.000 0.266 296 Y C 1.123 176.956 175.900 -0.112 0.000 1.088 296 Y CA 0.127 58.163 58.100 -0.107 0.000 1.285 296 Y CB 0.260 38.679 38.460 -0.069 0.000 1.166 296 Y HN 0.184 nan 8.280 nan 0.000 0.525 297 T N -1.188 113.368 114.554 0.004 0.000 2.894 297 T HA 0.655 5.005 4.350 -0.001 0.000 0.309 297 T C 0.358 174.996 174.700 -0.103 0.000 1.208 297 T CA -0.103 61.961 62.100 -0.060 0.000 1.016 297 T CB 1.558 70.397 68.868 -0.048 0.000 1.192 297 T HN 0.022 nan 8.240 nan 0.000 0.491 298 A N 2.609 125.334 122.820 -0.159 0.000 2.178 298 A HA 0.334 4.654 4.320 -0.001 0.000 0.211 298 A C 0.854 178.369 177.584 -0.115 0.000 1.157 298 A CA 0.317 52.270 52.037 -0.140 0.000 0.780 298 A CB -0.226 18.676 19.000 -0.163 0.000 0.828 298 A HN 0.718 nan 8.150 nan 0.000 0.476 299 K N 1.160 121.463 120.400 -0.161 0.000 2.382 299 K HA 0.192 4.512 4.320 -0.001 0.000 0.275 299 K C -0.297 176.299 176.600 -0.007 0.000 1.009 299 K CA -0.046 56.207 56.287 -0.058 0.000 0.970 299 K CB 0.542 33.001 32.500 -0.069 0.000 0.934 299 K HN 0.294 nan 8.250 nan 0.000 0.479 300 R N 3.539 124.052 120.500 0.021 0.000 2.267 300 R HA 0.141 4.481 4.340 -0.001 0.000 0.319 300 R C -2.326 174.044 176.300 0.118 0.000 1.067 300 R CA -1.942 54.191 56.100 0.055 0.000 0.936 300 R CB 0.327 30.657 30.300 0.049 0.000 1.006 300 R HN 0.349 nan 8.270 nan 0.000 0.452 301 P HA -0.082 nan 4.420 nan 0.000 0.265 301 P C -1.017 176.440 177.300 0.262 0.000 1.193 301 P CA 0.460 63.661 63.100 0.169 0.000 0.765 301 P CB 0.295 32.079 31.700 0.140 0.000 0.823 302 F N 4.174 124.239 119.950 0.193 0.000 2.460 302 F HA 0.357 4.884 4.527 -0.001 0.000 0.341 302 F C -0.714 175.338 175.800 0.421 0.000 1.130 302 F CA -0.808 57.350 58.000 0.264 0.000 0.962 302 F CB 1.057 40.235 39.000 0.296 0.000 1.171 302 F HN -0.039 nan 8.300 nan 0.000 0.436 303 V N 5.958 125.882 119.914 0.017 0.000 2.509 303 V HA 0.340 4.460 4.120 -0.001 0.000 0.284 303 V C -0.418 175.682 176.094 0.010 0.000 1.047 303 V CA -0.686 61.685 62.300 0.118 0.000 0.952 303 V CB 1.499 33.379 31.823 0.096 0.000 0.988 303 V HN 0.593 nan 8.190 nan 0.000 0.469 304 K N 4.931 125.431 120.400 0.167 0.000 2.483 304 K HA 0.530 4.850 4.320 -0.001 0.000 0.256 304 K C -1.150 175.396 176.600 -0.090 0.000 0.961 304 K CA -0.430 55.857 56.287 -0.001 0.000 0.873 304 K CB 1.895 34.371 32.500 -0.040 0.000 1.107 304 K HN 0.526 nan 8.250 nan 0.000 0.432 305 L N 3.714 124.784 121.223 -0.255 0.000 2.280 305 L HA 0.324 4.664 4.340 -0.001 0.000 0.287 305 L C -0.674 176.011 176.870 -0.307 0.000 1.023 305 L CA -0.693 53.921 54.840 -0.376 0.000 0.819 305 L CB 0.855 42.514 42.059 -0.666 0.000 1.212 305 L HN 0.584 nan 8.230 nan 0.000 0.420 306 N N 4.059 122.627 118.700 -0.219 0.000 2.408 306 N HA 0.047 4.786 4.740 -0.001 0.000 0.257 306 N C 0.635 176.018 175.510 -0.212 0.000 1.064 306 N CA -0.297 52.654 53.050 -0.165 0.000 0.952 306 N CB 1.806 40.243 38.487 -0.084 0.000 1.093 306 N HN 0.544 nan 8.380 nan 0.000 0.490 307 V N 1.206 120.978 119.914 -0.236 0.000 3.461 307 V HA 0.120 4.240 4.120 -0.001 0.000 0.267 307 V C 1.326 177.395 176.094 -0.043 0.000 1.186 307 V CA 0.963 63.102 62.300 -0.268 0.000 1.154 307 V CB -0.469 31.161 31.823 -0.322 0.000 0.802 307 V HN 0.543 nan 8.190 nan 0.000 0.474 308 E N 1.845 122.026 120.200 -0.032 0.000 2.075 308 E HA -0.067 4.283 4.350 -0.001 0.000 0.190 308 E C 2.269 178.871 176.600 0.003 0.000 0.969 308 E CA 1.527 57.930 56.400 0.004 0.000 0.815 308 E CB -0.170 29.532 29.700 0.002 0.000 0.776 308 E HN 0.814 nan 8.360 nan 0.000 0.457 309 T N -1.600 112.946 114.554 -0.013 0.000 3.100 309 T HA -0.006 4.343 4.350 -0.001 0.000 0.253 309 T C 0.149 174.845 174.700 -0.006 0.000 1.118 309 T CA 0.203 62.300 62.100 -0.005 0.000 1.058 309 T CB 0.036 68.901 68.868 -0.005 0.000 0.953 309 T HN -0.103 nan 8.240 nan 0.000 0.515 310 D N 2.291 122.677 120.400 -0.022 0.000 2.699 310 D HA -0.116 4.524 4.640 -0.001 0.000 0.239 310 D C -0.119 176.157 176.300 -0.041 0.000 1.136 310 D CA 1.468 55.458 54.000 -0.018 0.000 0.668 310 D CB -1.711 39.115 40.800 0.043 0.000 1.060 310 D HN 0.819 nan 8.370 nan 0.000 0.429 311 T N -2.798 111.715 114.554 -0.067 0.000 2.841 311 T HA 0.804 5.154 4.350 -0.001 0.000 0.283 311 T C -0.197 174.449 174.700 -0.091 0.000 1.000 311 T CA -0.480 61.592 62.100 -0.046 0.000 0.977 311 T CB 2.640 71.504 68.868 -0.007 0.000 0.979 311 T HN 0.295 nan 8.240 nan 0.000 0.446 312 A N 2.125 124.903 122.820 -0.071 0.000 2.365 312 A HA 0.805 5.124 4.320 -0.001 0.000 0.318 312 A C -0.486 177.113 177.584 0.025 0.000 1.091 312 A CA -0.821 51.156 52.037 -0.100 0.000 0.763 312 A CB 1.470 20.327 19.000 -0.239 0.000 1.248 312 A HN 0.963 nan 8.150 nan 0.000 0.442 313 E N 1.689 121.950 120.200 0.102 0.000 2.266 313 E HA 0.691 5.041 4.350 -0.001 0.000 0.268 313 E C -1.620 175.123 176.600 0.238 0.000 0.879 313 E CA -0.522 55.983 56.400 0.174 0.000 0.762 313 E CB 1.503 31.377 29.700 0.291 0.000 1.199 313 E HN 0.616 nan 8.360 nan 0.000 0.422 314 I N 3.446 124.054 120.570 0.064 0.000 2.498 314 I HA 0.542 4.712 4.170 -0.001 0.000 0.290 314 I C -0.281 175.680 176.117 -0.261 0.000 1.032 314 I CA -0.787 60.553 61.300 0.067 0.000 1.073 314 I CB 1.913 39.974 38.000 0.101 0.000 1.251 314 I HN 0.390 nan 8.210 nan 0.000 0.426 315 R N 4.845 125.102 120.500 -0.405 0.000 2.836 315 R HA 0.658 4.998 4.340 -0.001 0.000 0.269 315 R C -1.264 174.940 176.300 -0.160 0.000 1.010 315 R CA -1.145 54.603 56.100 -0.586 0.000 0.930 315 R CB 2.344 31.859 30.300 -1.308 0.000 1.218 315 R HN 0.438 nan 8.270 nan 0.000 0.473 316 L N 2.149 123.310 121.223 -0.102 0.000 2.426 316 L HA 0.246 4.585 4.340 -0.001 0.000 0.271 316 L C 0.578 177.502 176.870 0.091 0.000 1.169 316 L CA -0.005 54.851 54.840 0.026 0.000 0.836 316 L CB 0.271 42.322 42.059 -0.014 0.000 1.112 316 L HN 0.414 nan 8.230 nan 0.000 0.465 317 M N 1.955 121.625 119.600 0.116 0.000 2.251 317 M HA -0.077 4.403 4.480 -0.001 0.000 0.343 317 M C 0.968 177.273 176.300 0.009 0.000 1.245 317 M CA 0.152 55.465 55.300 0.022 0.000 1.061 317 M CB 0.568 33.121 32.600 -0.078 0.000 1.723 317 M HN 0.764 nan 8.290 nan 0.000 0.449 318 c N 2.220 120.813 118.600 -0.011 0.000 2.594 318 c HA 0.041 4.610 4.570 -0.001 0.000 0.265 318 c C 1.537 175.625 174.090 -0.003 0.000 1.351 318 c CA 0.184 56.517 56.329 0.007 0.000 1.744 318 c CB -0.541 41.973 42.510 0.006 0.000 1.890 318 c HN 0.889 nan 8.230 nan 0.000 0.551 319 T N 1.132 115.640 114.554 -0.076 0.000 2.946 319 T HA 0.003 4.353 4.350 -0.001 0.000 0.311 319 T C 1.294 175.890 174.700 -0.173 0.000 1.063 319 T CA 0.676 62.689 62.100 -0.146 0.000 1.139 319 T CB 0.558 69.276 68.868 -0.250 0.000 0.994 319 T HN 0.766 nan 8.240 nan 0.000 0.547 320 E N 2.154 122.197 120.200 -0.261 0.000 2.265 320 E HA -0.064 4.286 4.350 -0.001 0.000 0.196 320 E C 0.560 176.571 176.600 -0.981 0.000 0.996 320 E CA 0.741 56.828 56.400 -0.523 0.000 0.832 320 E CB -0.280 29.239 29.700 -0.302 0.000 0.756 320 E HN 0.517 nan 8.360 nan 0.000 0.491 321 T N 2.549 116.733 114.554 -0.617 0.000 4.104 321 T HA 0.067 4.417 4.350 -0.001 0.000 0.285 321 T C -0.909 173.474 174.700 -0.529 0.000 1.346 321 T CA -0.361 61.391 62.100 -0.581 0.000 1.158 321 T CB -0.752 67.831 68.868 -0.475 0.000 1.290 321 T HN 0.094 nan 8.240 nan 0.000 0.975 322 Y N 1.407 121.580 120.300 -0.212 0.000 2.721 322 Y HA 0.070 4.620 4.550 -0.001 0.000 0.329 322 Y C 1.283 177.056 175.900 -0.212 0.000 1.211 322 Y CA -1.113 56.874 58.100 -0.188 0.000 1.512 322 Y CB -0.097 38.287 38.460 -0.127 0.000 1.249 322 Y HN 0.445 nan 8.280 nan 0.000 0.549 323 L N 1.316 122.502 121.223 -0.061 0.000 2.529 323 L HA 0.078 4.418 4.340 -0.001 0.000 0.223 323 L C 0.710 177.554 176.870 -0.042 0.000 1.113 323 L CA 0.188 54.960 54.840 -0.114 0.000 0.861 323 L CB 0.001 41.976 42.059 -0.141 0.000 1.012 323 L HN 0.588 nan 8.230 nan 0.000 0.461 324 D N 0.001 120.390 120.400 -0.019 0.000 2.383 324 D HA 0.244 4.884 4.640 -0.001 0.000 0.248 324 D C -0.362 175.921 176.300 -0.027 0.000 1.170 324 D CA 0.345 54.329 54.000 -0.025 0.000 0.977 324 D CB 1.346 42.124 40.800 -0.037 0.000 1.120 324 D HN -0.165 nan 8.370 nan 0.000 0.481 325 T N 2.022 116.552 114.554 -0.041 0.000 2.928 325 T HA 0.447 4.797 4.350 -0.001 0.000 0.296 325 T C -2.491 172.168 174.700 -0.069 0.000 1.000 325 T CA -1.138 60.932 62.100 -0.050 0.000 0.989 325 T CB 2.049 70.884 68.868 -0.056 0.000 1.005 325 T HN 0.166 nan 8.240 nan 0.000 0.442 326 P HA 0.493 nan 4.420 nan 0.000 0.274 326 P C -0.529 176.744 177.300 -0.044 0.000 1.260 326 P CA -0.668 62.399 63.100 -0.055 0.000 0.793 326 P CB 0.552 32.217 31.700 -0.058 0.000 1.048 327 R N -1.810 118.674 120.500 -0.026 0.000 2.664 327 R HA 0.549 4.889 4.340 -0.001 0.000 0.266 327 R C -3.197 173.114 176.300 0.017 0.000 1.046 327 R CA -1.774 54.324 56.100 -0.005 0.000 0.885 327 R CB 0.669 30.994 30.300 0.042 0.000 1.254 327 R HN 0.171 nan 8.270 nan 0.000 0.465 328 P HA 0.175 nan 4.420 nan 0.000 0.282 328 P C -0.878 176.497 177.300 0.124 0.000 1.287 328 P CA -0.311 62.820 63.100 0.051 0.000 0.792 328 P CB 0.367 32.077 31.700 0.017 0.000 1.163 329 D N 0.138 120.591 120.400 0.088 0.000 2.478 329 D HA 0.012 4.652 4.640 -0.001 0.000 0.234 329 D C -0.060 176.297 176.300 0.095 0.000 1.154 329 D CA 0.704 54.743 54.000 0.066 0.000 0.874 329 D CB -0.172 40.649 40.800 0.036 0.000 1.198 329 D HN 0.251 nan 8.370 nan 0.000 0.455 330 D N 0.032 120.401 120.400 -0.052 0.000 2.488 330 D HA 0.283 4.923 4.640 -0.001 0.000 0.238 330 D C 1.596 177.797 176.300 -0.165 0.000 1.138 330 D CA 0.893 54.726 54.000 -0.278 0.000 0.873 330 D CB 0.624 41.262 40.800 -0.271 0.000 1.183 330 D HN 0.574 nan 8.370 nan 0.000 0.458 331 G N 1.744 110.400 108.800 -0.239 0.000 2.189 331 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.267 331 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.267 331 G C 1.183 176.150 174.900 0.111 0.000 0.975 331 G CA 1.036 46.122 45.100 -0.023 0.000 0.644 331 G HN 0.622 nan 8.290 nan 0.000 0.537 332 S N -0.586 115.221 115.700 0.179 0.000 2.522 332 S HA 0.314 4.783 4.470 -0.001 0.000 0.227 332 S C 1.100 175.755 174.600 0.092 0.000 0.986 332 S CA 0.475 58.745 58.200 0.115 0.000 0.929 332 S CB -0.025 63.231 63.200 0.093 0.000 0.769 332 S HN 0.570 nan 8.310 nan 0.000 0.529 333 I N 4.108 124.758 120.570 0.135 0.000 2.347 333 I HA 0.139 4.309 4.170 -0.001 0.000 0.294 333 I C 0.973 177.107 176.117 0.028 0.000 1.090 333 I CA -0.393 60.907 61.300 -0.001 0.000 1.314 333 I CB 0.417 38.309 38.000 -0.180 0.000 1.423 333 I HN 0.235 nan 8.210 nan 0.000 0.503 334 T N 2.798 117.355 114.554 0.004 0.000 2.788 334 T HA 0.679 5.029 4.350 -0.001 0.000 0.287 334 T C 0.560 175.255 174.700 -0.007 0.000 1.007 334 T CA 0.115 62.217 62.100 0.004 0.000 1.005 334 T CB 1.578 70.444 68.868 -0.003 0.000 1.012 334 T HN 1.049 nan 8.240 nan 0.000 0.530 335 G N 1.228 110.024 108.800 -0.006 0.000 2.631 335 G HA2 0.127 4.087 3.960 -0.001 0.000 0.504 335 G HA3 0.127 4.087 3.960 -0.001 0.000 0.504 335 G C -2.720 172.174 174.900 -0.009 0.000 1.306 335 G CA -0.508 44.584 45.100 -0.013 0.000 0.897 335 G HN 0.905 nan 8.290 nan 0.000 0.520 336 P HA 0.391 nan 4.420 nan 0.000 0.289 336 P C 1.395 178.687 177.300 -0.014 0.000 1.299 336 P CA 0.101 63.194 63.100 -0.013 0.000 0.766 336 P CB 0.176 31.866 31.700 -0.018 0.000 1.226 337 c N -0.266 118.327 118.600 -0.011 0.000 2.403 337 c HA -0.109 4.461 4.570 -0.001 0.000 0.279 337 c C 2.179 176.250 174.090 -0.032 0.000 1.269 337 c CA 1.239 57.562 56.329 -0.010 0.000 1.774 337 c CB -1.428 41.081 42.510 -0.002 0.000 1.993 337 c HN 0.640 nan 8.230 nan 0.000 0.496 338 E N 0.609 120.780 120.200 -0.048 0.000 2.489 338 E HA 0.065 4.415 4.350 -0.001 0.000 0.193 338 E C 0.522 177.082 176.600 -0.067 0.000 1.057 338 E CA 0.171 56.530 56.400 -0.068 0.000 0.866 338 E CB -0.257 29.394 29.700 -0.082 0.000 0.916 338 E HN 0.418 nan 8.360 nan 0.000 0.500 339 S N 2.286 117.952 115.700 -0.058 0.000 2.562 339 S HA 0.067 4.537 4.470 -0.001 0.000 0.281 339 S C 0.995 175.544 174.600 -0.085 0.000 1.333 339 S CA -0.511 57.650 58.200 -0.065 0.000 1.052 339 S CB 0.762 63.929 63.200 -0.056 0.000 0.884 339 S HN 0.197 nan 8.310 nan 0.000 0.506 340 N N 2.369 121.019 118.700 -0.082 0.000 2.047 340 N HA -0.041 4.699 4.740 -0.001 0.000 0.193 340 N C 1.678 177.103 175.510 -0.142 0.000 1.055 340 N CA 1.601 54.600 53.050 -0.086 0.000 0.847 340 N CB -0.659 37.802 38.487 -0.043 0.000 1.038 340 N HN 0.680 nan 8.380 nan 0.000 0.427 341 G N 0.143 108.856 108.800 -0.144 0.000 2.613 341 G HA2 0.080 4.040 3.960 -0.001 0.000 0.218 341 G HA3 0.080 4.040 3.960 -0.001 0.000 0.218 341 G C -0.102 174.749 174.900 -0.082 0.000 1.508 341 G CA -0.037 45.009 45.100 -0.089 0.000 0.788 341 G HN 0.136 nan 8.290 nan 0.000 0.603 342 D N -0.183 120.159 120.400 -0.096 0.000 2.388 342 D HA 0.420 5.060 4.640 -0.001 0.000 0.254 342 D C 0.127 176.373 176.300 -0.090 0.000 1.111 342 D CA -0.397 53.559 54.000 -0.074 0.000 0.993 342 D CB 1.382 42.149 40.800 -0.055 0.000 1.118 342 D HN 0.202 nan 8.370 nan 0.000 0.502 343 K N -0.561 119.798 120.400 -0.069 0.000 3.088 343 K HA -0.186 4.134 4.320 -0.001 0.000 0.273 343 K C 1.154 177.701 176.600 -0.087 0.000 1.111 343 K CA 0.630 56.875 56.287 -0.070 0.000 0.803 343 K CB -1.202 31.261 32.500 -0.061 0.000 1.226 343 K HN 0.615 nan 8.250 nan 0.000 0.485 344 G N 0.182 108.927 108.800 -0.091 0.000 2.464 344 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.217 344 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.217 344 G C 0.299 175.111 174.900 -0.146 0.000 1.138 344 G CA 0.427 45.463 45.100 -0.107 0.000 0.793 344 G HN 0.466 nan 8.290 nan 0.000 0.539 345 S N 0.216 115.831 115.700 -0.141 0.000 2.549 345 S HA 0.532 5.002 4.470 -0.001 0.000 0.279 345 S C 0.642 175.157 174.600 -0.141 0.000 1.321 345 S CA 0.090 58.187 58.200 -0.170 0.000 1.054 345 S CB 1.056 64.174 63.200 -0.137 0.000 0.899 345 S HN 1.693 nan 8.310 nan 0.000 0.497 346 G N 1.339 110.047 108.800 -0.153 0.000 2.757 346 G HA2 0.448 4.408 3.960 -0.001 0.000 0.638 346 G HA3 0.448 4.408 3.960 -0.001 0.000 0.638 346 G C -0.081 174.752 174.900 -0.111 0.000 1.344 346 G CA -0.379 44.654 45.100 -0.113 0.000 0.855 346 G HN 2.315 nan 8.290 nan 0.000 0.537 347 G N -1.562 107.190 108.800 -0.081 0.000 2.317 347 G HA2 0.645 4.604 3.960 -0.001 0.000 0.293 347 G HA3 0.645 4.604 3.960 -0.001 0.000 0.293 347 G C -1.532 173.337 174.900 -0.052 0.000 1.287 347 G CA 0.183 45.240 45.100 -0.072 0.000 0.850 347 G HN 1.939 nan 8.290 nan 0.000 0.515 348 I N -0.181 120.346 120.570 -0.072 0.000 2.743 348 I HA 0.449 4.619 4.170 -0.001 0.000 0.292 348 I C -0.361 175.625 176.117 -0.218 0.000 1.343 348 I CA -0.874 60.361 61.300 -0.108 0.000 1.038 348 I CB 2.096 40.075 38.000 -0.036 0.000 1.311 348 I HN 0.631 nan 8.210 nan 0.000 0.426 349 K N 4.549 124.602 120.400 -0.577 0.000 2.451 349 K HA 0.406 4.725 4.320 -0.001 0.000 0.280 349 K C -0.199 176.334 176.600 -0.113 0.000 1.020 349 K CA 0.191 56.216 56.287 -0.438 0.000 1.008 349 K CB 0.694 32.732 32.500 -0.770 0.000 0.917 349 K HN 0.747 nan 8.250 nan 0.000 0.478 350 G N 2.051 110.865 108.800 0.024 0.000 2.420 350 G HA2 0.512 4.472 3.960 -0.001 0.000 0.331 350 G HA3 0.512 4.472 3.960 -0.001 0.000 0.331 350 G C -0.478 174.554 174.900 0.220 0.000 1.168 350 G CA -0.911 44.264 45.100 0.126 0.000 0.936 350 G HN 0.722 nan 8.290 nan 0.000 0.479 351 G N -0.842 108.103 108.800 0.240 0.000 2.467 351 G HA2 0.515 4.474 3.960 -0.001 0.000 0.257 351 G HA3 0.515 4.474 3.960 -0.001 0.000 0.257 351 G C -1.299 173.809 174.900 0.347 0.000 1.227 351 G CA -0.195 45.060 45.100 0.259 0.000 0.835 351 G HN 0.712 nan 8.290 nan 0.000 0.556 352 F N 2.107 122.113 119.950 0.094 0.000 2.639 352 F HA 0.566 5.093 4.527 -0.001 0.000 0.326 352 F C -1.455 174.311 175.800 -0.057 0.000 1.150 352 F CA -1.128 56.847 58.000 -0.042 0.000 1.057 352 F CB 1.501 40.503 39.000 0.003 0.000 1.300 352 F HN 0.576 nan 8.300 nan 0.000 0.486 353 V N 5.488 125.012 119.914 -0.651 0.000 3.012 353 V HA 0.502 4.622 4.120 -0.001 0.000 0.307 353 V C -1.510 174.238 176.094 -0.576 0.000 1.166 353 V CA -0.548 61.425 62.300 -0.545 0.000 0.974 353 V CB 2.411 34.167 31.823 -0.110 0.000 1.040 353 V HN 0.849 nan 8.190 nan 0.000 0.428 354 H N 3.158 122.054 119.070 -0.290 0.000 2.473 354 H HA 0.519 5.074 4.556 -0.001 0.000 0.327 354 H C -0.209 175.171 175.328 0.087 0.000 1.105 354 H CA -0.103 55.887 56.048 -0.096 0.000 1.280 354 H CB 1.333 31.044 29.762 -0.087 0.000 1.450 354 H HN 0.613 nan 8.280 nan 0.000 0.492 355 Q N 3.572 123.563 119.800 0.318 0.000 2.466 355 Q HA 0.262 4.602 4.340 -0.001 0.000 0.242 355 Q C -0.790 175.364 176.000 0.256 0.000 1.046 355 Q CA -0.840 55.151 55.803 0.313 0.000 0.841 355 Q CB 0.339 29.393 28.738 0.526 0.000 1.193 355 Q HN 0.608 nan 8.270 nan 0.000 0.508 356 R N 3.737 124.348 120.500 0.185 0.000 2.216 356 R HA 0.352 4.692 4.340 -0.001 0.000 0.332 356 R C -0.390 175.984 176.300 0.122 0.000 1.056 356 R CA 0.287 56.471 56.100 0.141 0.000 0.901 356 R CB 0.755 31.111 30.300 0.093 0.000 1.039 356 R HN 0.529 nan 8.270 nan 0.000 0.456 357 M N 0.877 120.553 119.600 0.127 0.000 2.777 357 M HA 0.372 4.852 4.480 -0.001 0.000 0.307 357 M C 1.177 177.519 176.300 0.070 0.000 1.228 357 M CA -0.553 54.806 55.300 0.098 0.000 0.871 357 M CB 1.716 34.385 32.600 0.115 0.000 1.721 357 M HN 0.658 nan 8.290 nan 0.000 0.487 358 A N 0.140 122.990 122.820 0.049 0.000 1.859 358 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 358 A C 1.655 179.259 177.584 0.034 0.000 1.242 358 A CA 2.367 54.424 52.037 0.033 0.000 0.661 358 A CB -0.884 18.130 19.000 0.022 0.000 0.842 358 A HN 0.724 nan 8.150 nan 0.000 0.455 359 S N -0.714 115.007 115.700 0.035 0.000 2.537 359 S HA 0.364 4.834 4.470 -0.001 0.000 0.246 359 S C -0.054 174.575 174.600 0.049 0.000 1.036 359 S CA -0.254 57.967 58.200 0.034 0.000 1.041 359 S CB -0.194 63.020 63.200 0.022 0.000 0.799 359 S HN 0.518 nan 8.310 nan 0.000 0.456 360 K N 1.113 121.557 120.400 0.073 0.000 2.562 360 K HA 0.475 4.795 4.320 -0.001 0.000 0.267 360 K C -2.009 174.683 176.600 0.153 0.000 0.938 360 K CA -0.550 55.803 56.287 0.110 0.000 0.840 360 K CB 1.788 34.351 32.500 0.105 0.000 1.390 360 K HN 0.184 nan 8.250 nan 0.000 0.428 361 I N 1.906 122.582 120.570 0.177 0.000 2.474 361 I HA 0.529 4.699 4.170 -0.001 0.000 0.294 361 I C -0.327 175.908 176.117 0.197 0.000 1.005 361 I CA -0.435 60.978 61.300 0.189 0.000 1.113 361 I CB 1.743 39.837 38.000 0.156 0.000 1.289 361 I HN 0.723 nan 8.210 nan 0.000 0.436 362 G N 6.384 115.272 108.800 0.148 0.000 2.379 362 G HA2 0.594 4.554 3.960 -0.001 0.000 0.327 362 G HA3 0.594 4.554 3.960 -0.001 0.000 0.327 362 G C -0.988 173.768 174.900 -0.241 0.000 1.145 362 G CA -0.642 44.277 45.100 -0.303 0.000 0.905 362 G HN 0.597 nan 8.290 nan 0.000 0.466 363 R N 1.096 121.319 120.500 -0.462 0.000 2.360 363 R HA 0.315 4.655 4.340 -0.001 0.000 0.318 363 R C -1.345 174.594 176.300 -0.603 0.000 0.950 363 R CA -0.543 55.342 56.100 -0.359 0.000 0.837 363 R CB 1.799 32.064 30.300 -0.058 0.000 1.165 363 R HN 0.555 nan 8.270 nan 0.000 0.458 364 W N 3.040 124.045 121.300 -0.491 0.000 2.469 364 W HA 0.429 5.089 4.660 -0.001 0.000 0.320 364 W C -0.389 175.901 176.519 -0.381 0.000 1.086 364 W CA -0.169 56.937 57.345 -0.398 0.000 1.211 364 W CB 0.785 29.954 29.460 -0.485 0.000 1.298 364 W HN 0.424 nan 8.180 nan 0.000 0.525 365 Y N 0.721 121.148 120.300 0.213 0.000 2.588 365 Y HA 0.583 5.133 4.550 -0.001 0.000 0.343 365 Y C 0.166 176.179 175.900 0.188 0.000 1.065 365 Y CA -1.324 56.906 58.100 0.217 0.000 1.038 365 Y CB 2.178 40.716 38.460 0.130 0.000 1.297 365 Y HN 0.324 nan 8.280 nan 0.000 0.467 366 S N 1.424 117.327 115.700 0.339 0.000 2.568 366 S HA 0.971 5.441 4.470 -0.001 0.000 0.293 366 S C -1.081 173.634 174.600 0.193 0.000 1.089 366 S CA -1.047 57.308 58.200 0.259 0.000 0.945 366 S CB 2.764 66.054 63.200 0.150 0.000 1.077 366 S HN 0.846 nan 8.310 nan 0.000 0.485 367 R N -0.747 119.865 120.500 0.186 0.000 2.710 367 R HA 0.630 4.970 4.340 -0.001 0.000 0.270 367 R C -0.732 175.637 176.300 0.115 0.000 1.021 367 R CA -0.844 55.313 56.100 0.095 0.000 0.889 367 R CB 0.431 30.714 30.300 -0.029 0.000 1.243 367 R HN 0.731 nan 8.270 nan 0.000 0.464 368 T N -0.650 113.946 114.554 0.071 0.000 2.903 368 T HA 0.065 4.415 4.350 -0.001 0.000 0.314 368 T C 0.988 175.730 174.700 0.070 0.000 1.078 368 T CA -0.390 61.748 62.100 0.064 0.000 1.114 368 T CB 0.579 69.461 68.868 0.024 0.000 0.987 368 T HN 0.613 nan 8.240 nan 0.000 0.548 369 M N 1.595 121.233 119.600 0.065 0.000 2.236 369 M HA 0.153 4.632 4.480 -0.001 0.000 0.266 369 M C 1.452 177.778 176.300 0.042 0.000 1.070 369 M CA 0.872 56.210 55.300 0.063 0.000 1.137 369 M CB -0.354 32.276 32.600 0.050 0.000 1.378 369 M HN 0.791 nan 8.290 nan 0.000 0.426 370 S N -0.010 115.707 115.700 0.027 0.000 2.548 370 S HA 0.095 4.564 4.470 -0.001 0.000 0.277 370 S C 1.049 175.651 174.600 0.003 0.000 1.315 370 S CA -0.251 57.956 58.200 0.012 0.000 1.050 370 S CB 0.636 63.837 63.200 0.003 0.000 0.918 370 S HN 0.355 nan 8.310 nan 0.000 0.497 371 K N 2.393 122.794 120.400 0.001 0.000 2.155 371 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 371 K C 1.463 178.052 176.600 -0.019 0.000 1.052 371 K CA 1.551 57.836 56.287 -0.004 0.000 0.948 371 K CB -0.050 32.452 32.500 0.004 0.000 0.728 371 K HN 0.618 nan 8.250 nan 0.000 0.448 372 T N 0.065 114.604 114.554 -0.025 0.000 3.018 372 T HA 0.113 4.462 4.350 -0.001 0.000 0.246 372 T C 0.379 175.044 174.700 -0.059 0.000 1.026 372 T CA 0.264 62.341 62.100 -0.039 0.000 1.081 372 T CB 0.449 69.299 68.868 -0.031 0.000 0.970 372 T HN 0.009 nan 8.240 nan 0.000 0.475 373 K N 1.203 121.570 120.400 -0.055 0.000 2.166 373 K HA 0.493 4.812 4.320 -0.001 0.000 0.245 373 K C -0.171 176.361 176.600 -0.112 0.000 0.967 373 K CA -0.782 55.457 56.287 -0.081 0.000 0.863 373 K CB 1.530 34.005 32.500 -0.042 0.000 1.107 373 K HN -0.102 nan 8.250 nan 0.000 0.436 374 R N 1.468 121.840 120.500 -0.212 0.000 4.779 374 R HA 0.159 4.499 4.340 -0.001 0.000 0.217 374 R C -0.402 175.858 176.300 -0.065 0.000 1.934 374 R CA 0.082 56.002 56.100 -0.301 0.000 1.623 374 R CB -0.072 29.662 30.300 -0.943 0.000 1.364 374 R HN 0.201 nan 8.270 nan 0.000 0.799 375 M N 0.506 120.107 119.600 0.001 0.000 2.311 375 M HA 0.376 4.856 4.480 -0.001 0.000 0.325 375 M C 0.518 176.853 176.300 0.059 0.000 1.061 375 M CA -0.428 54.908 55.300 0.060 0.000 0.957 375 M CB 1.491 34.119 32.600 0.046 0.000 1.646 375 M HN 0.488 nan 8.290 nan 0.000 0.434 376 G N 2.974 111.820 108.800 0.078 0.000 2.758 376 G HA2 0.001 3.961 3.960 -0.001 0.000 0.686 376 G HA3 0.001 3.961 3.960 -0.001 0.000 0.686 376 G C -1.319 173.623 174.900 0.070 0.000 1.389 376 G CA -0.763 44.374 45.100 0.063 0.000 0.845 376 G HN 0.707 nan 8.290 nan 0.000 0.572 377 M N 0.819 120.447 119.600 0.047 0.000 2.255 377 M HA 0.640 5.120 4.480 -0.001 0.000 0.275 377 M C 0.110 176.414 176.300 0.006 0.000 1.050 377 M CA 0.493 55.821 55.300 0.046 0.000 0.978 377 M CB 1.712 34.336 32.600 0.040 0.000 1.761 377 M HN 1.749 nan 8.290 nan 0.000 0.479 378 G N 3.115 111.958 108.800 0.072 0.000 2.410 378 G HA2 0.659 4.618 3.960 -0.001 0.000 0.330 378 G HA3 0.659 4.618 3.960 -0.001 0.000 0.330 378 G C -1.967 172.948 174.900 0.026 0.000 1.142 378 G CA -0.584 44.520 45.100 0.006 0.000 0.902 378 G HN 0.713 nan 8.290 nan 0.000 0.491 379 L N 0.823 121.939 121.223 -0.179 0.000 2.317 379 L HA 0.735 5.075 4.340 -0.001 0.000 0.281 379 L C -1.288 175.433 176.870 -0.248 0.000 1.024 379 L CA -0.887 53.901 54.840 -0.087 0.000 0.810 379 L CB 1.049 43.030 42.059 -0.129 0.000 1.240 379 L HN 0.541 nan 8.230 nan 0.000 0.427 380 Y N 3.131 123.461 120.300 0.049 0.000 2.576 380 Y HA 0.778 5.327 4.550 -0.001 0.000 0.346 380 Y C -0.693 175.152 175.900 -0.092 0.000 1.018 380 Y CA -0.910 57.190 58.100 -0.000 0.000 1.050 380 Y CB 2.336 40.798 38.460 0.003 0.000 1.280 380 Y HN 0.382 nan 8.280 nan 0.000 0.474 381 V N 2.015 121.850 119.914 -0.131 0.000 2.932 381 V HA 0.604 4.723 4.120 -0.001 0.000 0.307 381 V C -1.738 174.120 176.094 -0.392 0.000 1.147 381 V CA -0.756 61.185 62.300 -0.598 0.000 0.951 381 V CB 2.152 33.087 31.823 -1.482 0.000 1.031 381 V HN 0.797 nan 8.190 nan 0.000 0.426 382 K N 4.266 124.400 120.400 -0.443 0.000 2.468 382 K HA 0.605 4.925 4.320 -0.001 0.000 0.252 382 K C -2.059 174.245 176.600 -0.494 0.000 0.932 382 K CA -0.613 55.484 56.287 -0.316 0.000 0.794 382 K CB 1.963 34.400 32.500 -0.104 0.000 1.241 382 K HN 0.675 nan 8.250 nan 0.000 0.428 383 Y N 3.082 123.320 120.300 -0.104 0.000 2.320 383 Y HA 0.188 4.738 4.550 -0.001 0.000 0.334 383 Y C 0.420 176.305 175.900 -0.024 0.000 1.055 383 Y CA 0.233 58.300 58.100 -0.057 0.000 1.143 383 Y CB 0.907 39.339 38.460 -0.046 0.000 1.193 383 Y HN 0.802 nan 8.280 nan 0.000 0.477 384 D N 0.572 121.037 120.400 0.109 0.000 3.841 384 D HA -0.126 4.513 4.640 -0.001 0.000 0.276 384 D C 0.538 176.851 176.300 0.021 0.000 2.088 384 D CA 1.618 55.661 54.000 0.072 0.000 1.152 384 D CB -0.782 40.068 40.800 0.082 0.000 0.944 384 D HN 1.084 nan 8.370 nan 0.000 1.144 385 G N -0.036 108.768 108.800 0.007 0.000 2.782 385 G HA2 0.088 4.048 3.960 -0.001 0.000 0.228 385 G HA3 0.088 4.048 3.960 -0.001 0.000 0.228 385 G C -1.027 173.839 174.900 -0.058 0.000 1.372 385 G CA 0.526 45.613 45.100 -0.022 0.000 0.862 385 G HN 0.860 nan 8.290 nan 0.000 0.547 386 D N 0.149 120.500 120.400 -0.081 0.000 2.471 386 D HA 0.591 5.231 4.640 -0.001 0.000 0.245 386 D C -1.205 174.982 176.300 -0.188 0.000 1.116 386 D CA -2.169 51.744 54.000 -0.145 0.000 0.853 386 D CB 1.710 42.465 40.800 -0.074 0.000 1.123 386 D HN 0.008 nan 8.370 nan 0.000 0.540 387 P HA -0.061 nan 4.420 nan 0.000 0.221 387 P C 1.006 178.178 177.300 -0.213 0.000 1.145 387 P CA 0.682 63.502 63.100 -0.466 0.000 0.795 387 P CB 0.132 31.141 31.700 -1.151 0.000 0.775 388 W N -0.089 121.056 121.300 -0.258 0.000 2.518 388 W HA 0.042 4.702 4.660 -0.001 0.000 0.273 388 W C 1.932 178.394 176.519 -0.095 0.000 1.247 388 W CA 1.876 59.139 57.345 -0.137 0.000 1.288 388 W CB -1.725 27.702 29.460 -0.056 0.000 1.107 388 W HN 0.141 nan 8.180 nan 0.000 0.586 389 T N -4.452 110.180 114.554 0.131 0.000 2.975 389 T HA 0.108 4.457 4.350 -0.001 0.000 0.257 389 T C -0.153 174.555 174.700 0.013 0.000 1.003 389 T CA -0.161 61.979 62.100 0.068 0.000 0.932 389 T CB 0.027 68.938 68.868 0.072 0.000 1.087 389 T HN -0.321 nan 8.240 nan 0.000 0.512 390 D N 2.769 123.156 120.400 -0.021 0.000 2.336 390 D HA 0.335 4.975 4.640 -0.001 0.000 0.249 390 D C 1.103 177.370 176.300 -0.054 0.000 1.213 390 D CA 0.035 54.009 54.000 -0.044 0.000 0.870 390 D CB 1.367 42.126 40.800 -0.069 0.000 1.076 390 D HN 0.379 nan 8.370 nan 0.000 0.483 391 S N 1.220 116.896 115.700 -0.040 0.000 2.548 391 S HA 0.003 4.473 4.470 -0.001 0.000 0.215 391 S C 0.573 175.132 174.600 -0.069 0.000 0.976 391 S CA -0.456 57.717 58.200 -0.045 0.000 0.908 391 S CB 0.188 63.375 63.200 -0.022 0.000 0.781 391 S HN 0.271 nan 8.310 nan 0.000 0.519 392 D N 3.001 123.362 120.400 -0.065 0.000 2.423 392 D HA 0.428 5.067 4.640 -0.001 0.000 0.238 392 D C 0.408 176.648 176.300 -0.099 0.000 1.142 392 D CA 0.447 54.407 54.000 -0.068 0.000 0.884 392 D CB 0.891 41.662 40.800 -0.049 0.000 1.199 392 D HN 0.461 nan 8.370 nan 0.000 0.438 393 A N 2.232 124.993 122.820 -0.097 0.000 2.445 393 A HA 0.203 4.522 4.320 -0.001 0.000 0.242 393 A C -0.102 177.428 177.584 -0.090 0.000 1.075 393 A CA -0.451 51.514 52.037 -0.120 0.000 0.777 393 A CB 0.186 19.130 19.000 -0.093 0.000 1.013 393 A HN 0.400 nan 8.150 nan 0.000 0.493 394 L N 1.376 122.533 121.223 -0.110 0.000 2.426 394 L HA 0.363 4.703 4.340 -0.001 0.000 0.271 394 L C 1.055 177.978 176.870 0.088 0.000 1.169 394 L CA 0.379 55.200 54.840 -0.032 0.000 0.836 394 L CB 0.278 42.300 42.059 -0.063 0.000 1.112 394 L HN 0.761 nan 8.230 nan 0.000 0.465 395 A N 3.866 126.714 122.820 0.047 0.000 2.409 395 A HA 0.352 4.672 4.320 -0.001 0.000 0.267 395 A C -0.222 177.369 177.584 0.011 0.000 1.127 395 A CA -0.472 51.583 52.037 0.029 0.000 0.795 395 A CB -0.121 18.874 19.000 -0.008 0.000 1.061 395 A HN 0.607 nan 8.150 nan 0.000 0.502 396 L N 3.778 124.969 121.223 -0.054 0.000 2.500 396 L HA 0.198 4.537 4.340 -0.001 0.000 0.272 396 L C 1.371 178.108 176.870 -0.221 0.000 1.149 396 L CA 1.085 55.711 54.840 -0.356 0.000 0.897 396 L CB 0.629 42.531 42.059 -0.262 0.000 1.178 396 L HN 0.762 nan 8.230 nan 0.000 0.473 397 S N 3.231 118.790 115.700 -0.234 0.000 2.404 397 S HA 0.468 4.938 4.470 -0.001 0.000 0.223 397 S C 0.619 175.204 174.600 -0.025 0.000 1.040 397 S CA 0.491 58.674 58.200 -0.028 0.000 0.957 397 S CB -0.105 63.190 63.200 0.158 0.000 0.826 397 S HN 1.027 nan 8.310 nan 0.000 0.491 398 G N -0.341 108.391 108.800 -0.114 0.000 2.368 398 G HA2 0.420 4.380 3.960 -0.001 0.000 0.293 398 G HA3 0.420 4.380 3.960 -0.001 0.000 0.293 398 G C -1.857 172.972 174.900 -0.117 0.000 1.467 398 G CA -0.510 44.549 45.100 -0.069 0.000 0.804 398 G HN 0.221 nan 8.290 nan 0.000 0.535 399 V N 2.147 122.025 119.914 -0.060 0.000 2.353 399 V HA 0.231 4.351 4.120 -0.001 0.000 0.264 399 V C 1.311 177.358 176.094 -0.078 0.000 1.049 399 V CA -0.057 62.206 62.300 -0.063 0.000 0.896 399 V CB 0.743 32.556 31.823 -0.015 0.000 1.025 399 V HN 0.778 nan 8.190 nan 0.000 0.475 400 M N 3.751 123.223 119.600 -0.213 0.000 2.236 400 M HA 0.080 4.560 4.480 -0.001 0.000 0.266 400 M C 0.197 176.420 176.300 -0.129 0.000 1.070 400 M CA 1.351 56.392 55.300 -0.432 0.000 1.137 400 M CB 0.256 32.329 32.600 -0.878 0.000 1.378 400 M HN 0.436 nan 8.290 nan 0.000 0.426 401 V N 0.756 120.632 119.914 -0.064 0.000 2.531 401 V HA 0.260 4.380 4.120 -0.001 0.000 0.301 401 V C 0.109 176.212 176.094 0.014 0.000 1.034 401 V CA -1.109 61.197 62.300 0.011 0.000 0.865 401 V CB 1.612 33.462 31.823 0.045 0.000 0.995 401 V HN 0.371 nan 8.190 nan 0.000 0.424 402 S N 4.261 119.970 115.700 0.015 0.000 2.617 402 S HA 0.240 4.709 4.470 -0.001 0.000 0.259 402 S C 1.027 175.643 174.600 0.028 0.000 1.301 402 S CA -0.122 58.087 58.200 0.016 0.000 0.984 402 S CB 0.565 63.769 63.200 0.006 0.000 0.954 402 S HN 0.735 nan 8.310 nan 0.000 0.572 403 M N 0.295 119.911 119.600 0.027 0.000 2.374 403 M HA 0.070 4.550 4.480 -0.001 0.000 0.264 403 M C 1.329 177.650 176.300 0.034 0.000 1.067 403 M CA 1.512 56.831 55.300 0.032 0.000 1.103 403 M CB -0.749 31.867 32.600 0.027 0.000 1.402 403 M HN 0.788 nan 8.290 nan 0.000 0.444 404 E N 0.345 120.562 120.200 0.029 0.000 2.435 404 E HA 0.047 4.397 4.350 -0.001 0.000 0.195 404 E C -0.052 176.571 176.600 0.038 0.000 1.029 404 E CA 0.446 56.864 56.400 0.029 0.000 0.865 404 E CB 0.137 29.848 29.700 0.017 0.000 0.833 404 E HN 0.432 nan 8.360 nan 0.000 0.510 405 E N 0.559 120.786 120.200 0.045 0.000 2.221 405 E HA 0.271 4.620 4.350 -0.001 0.000 0.268 405 E C -2.466 174.190 176.600 0.094 0.000 0.933 405 E CA -2.541 53.894 56.400 0.057 0.000 0.809 405 E CB 1.410 31.136 29.700 0.042 0.000 1.190 405 E HN -0.077 nan 8.360 nan 0.000 0.406 406 P HA 0.155 nan 4.420 nan 0.000 0.276 406 P C -0.368 177.089 177.300 0.262 0.000 1.230 406 P CA -0.295 62.938 63.100 0.222 0.000 0.776 406 P CB 0.674 32.472 31.700 0.164 0.000 0.888 407 G N 2.308 111.317 108.800 0.348 0.000 3.171 407 G HA2 0.380 4.340 3.960 -0.001 0.000 0.305 407 G HA3 0.380 4.340 3.960 -0.001 0.000 0.305 407 G C -0.823 174.293 174.900 0.361 0.000 1.584 407 G CA -0.387 44.887 45.100 0.290 0.000 1.070 407 G HN 0.340 nan 8.290 nan 0.000 0.535 408 W N 0.843 122.224 121.300 0.134 0.000 2.398 408 W HA 0.506 5.166 4.660 -0.000 0.000 0.645 408 W C 0.316 177.053 176.519 0.363 0.000 1.805 408 W CA -0.610 56.861 57.345 0.211 0.000 0.942 408 W CB -0.523 29.015 29.460 0.131 0.000 3.378 408 W HN 0.303 nan 8.180 nan 0.000 0.713 409 Y N 1.694 122.267 120.300 0.455 0.000 2.578 409 Y HA 0.239 4.788 4.550 -0.001 0.000 0.339 409 Y C 0.789 176.923 175.900 0.390 0.000 1.231 409 Y CA -0.818 57.503 58.100 0.369 0.000 1.461 409 Y CB -0.316 38.374 38.460 0.383 0.000 1.323 409 Y HN -0.014 nan 8.280 nan 0.000 0.590 410 S N 3.226 119.213 115.700 0.478 0.000 2.599 410 S HA 0.921 5.391 4.470 -0.001 0.000 0.294 410 S C -1.156 173.728 174.600 0.474 0.000 1.094 410 S CA -0.849 57.581 58.200 0.384 0.000 0.931 410 S CB 2.160 65.483 63.200 0.205 0.000 1.093 410 S HN 0.483 nan 8.310 nan 0.000 0.488 411 F N -1.764 118.376 119.950 0.317 0.000 2.686 411 F HA 0.922 5.449 4.527 -0.001 0.000 0.311 411 F C -0.218 175.796 175.800 0.357 0.000 1.128 411 F CA -1.004 57.191 58.000 0.325 0.000 0.946 411 F CB 0.942 40.164 39.000 0.369 0.000 1.336 411 F HN 0.883 nan 8.300 nan 0.000 0.457 412 G N 0.681 109.773 108.800 0.488 0.000 2.420 412 G HA2 0.735 4.695 3.960 -0.001 0.000 0.331 412 G HA3 0.735 4.695 3.960 -0.001 0.000 0.331 412 G C -1.873 173.361 174.900 0.557 0.000 1.168 412 G CA -0.928 44.369 45.100 0.328 0.000 0.936 412 G HN 1.108 nan 8.290 nan 0.000 0.479 413 F N -1.243 118.861 119.950 0.256 0.000 2.713 413 F HA 0.746 5.272 4.527 -0.001 0.000 0.311 413 F C -0.942 174.962 175.800 0.174 0.000 1.141 413 F CA -1.370 56.791 58.000 0.269 0.000 0.939 413 F CB 1.459 40.693 39.000 0.389 0.000 1.325 413 F HN 0.429 nan 8.300 nan 0.000 0.453 414 E N 2.357 122.709 120.200 0.253 0.000 2.210 414 E HA 0.557 4.907 4.350 -0.001 0.000 0.266 414 E C -1.100 175.625 176.600 0.208 0.000 0.883 414 E CA -0.868 55.587 56.400 0.091 0.000 0.761 414 E CB 2.991 32.753 29.700 0.103 0.000 1.156 414 E HN 0.543 nan 8.360 nan 0.000 0.412 415 I N 2.374 123.005 120.570 0.102 0.000 2.365 415 I HA 0.186 4.355 4.170 -0.001 0.000 0.291 415 I C 0.014 176.171 176.117 0.067 0.000 1.004 415 I CA -0.805 60.575 61.300 0.133 0.000 1.311 415 I CB 0.594 38.660 38.000 0.109 0.000 1.401 415 I HN 0.139 nan 8.210 nan 0.000 0.491 416 K N 4.532 124.975 120.400 0.070 0.000 2.273 416 K HA 0.194 4.514 4.320 -0.001 0.000 0.287 416 K C -0.416 176.198 176.600 0.022 0.000 1.089 416 K CA -0.264 56.047 56.287 0.039 0.000 0.909 416 K CB 0.082 32.601 32.500 0.032 0.000 1.123 416 K HN 0.382 nan 8.250 nan 0.000 0.473 417 D N 1.490 121.896 120.400 0.010 0.000 2.433 417 D HA 0.112 4.752 4.640 -0.001 0.000 0.255 417 D C 0.777 177.079 176.300 0.003 0.000 1.226 417 D CA -0.150 53.851 54.000 0.002 0.000 1.015 417 D CB 0.923 41.718 40.800 -0.009 0.000 1.091 417 D HN 0.254 nan 8.370 nan 0.000 0.527 418 K N -0.283 120.117 120.400 -0.000 0.000 2.113 418 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 418 K C 1.007 177.608 176.600 0.002 0.000 1.047 418 K CA 1.425 57.712 56.287 0.000 0.000 0.928 418 K CB 0.133 32.632 32.500 -0.002 0.000 0.716 418 K HN 0.298 nan 8.250 nan 0.000 0.446 419 K N -1.362 119.039 120.400 0.001 0.000 2.558 419 K HA 0.106 4.425 4.320 -0.001 0.000 0.215 419 K C -0.133 176.469 176.600 0.003 0.000 1.298 419 K CA 0.012 56.300 56.287 0.002 0.000 1.008 419 K CB 1.250 33.750 32.500 -0.001 0.000 1.073 419 K HN 0.227 nan 8.250 nan 0.000 0.606 420 c N -0.946 117.656 118.600 0.003 0.000 3.323 420 c HA 0.629 5.199 4.570 -0.001 0.000 0.324 420 c C -1.659 172.434 174.090 0.004 0.000 1.428 420 c CA -1.130 55.202 56.329 0.005 0.000 1.368 420 c CB 1.556 44.067 42.510 0.002 0.000 1.731 420 c HN -0.006 nan 8.230 nan 0.000 0.455 421 D N 0.746 121.150 120.400 0.006 0.000 2.256 421 D HA 0.597 5.236 4.640 -0.001 0.000 0.246 421 D C -0.765 175.520 176.300 -0.025 0.000 1.042 421 D CA -0.138 53.866 54.000 0.006 0.000 0.841 421 D CB 2.089 42.906 40.800 0.028 0.000 1.223 421 D HN 0.545 nan 8.370 nan 0.000 0.470 422 V N 4.253 124.135 119.914 -0.053 0.000 2.328 422 V HA 0.336 4.455 4.120 -0.001 0.000 0.278 422 V C -2.172 173.798 176.094 -0.207 0.000 1.021 422 V CA -1.580 60.638 62.300 -0.137 0.000 0.838 422 V CB 1.372 33.107 31.823 -0.147 0.000 0.999 422 V HN 0.381 nan 8.190 nan 0.000 0.447 423 P HA 0.411 nan 4.420 nan 0.000 0.280 423 P C -0.826 176.157 177.300 -0.529 0.000 1.244 423 P CA -0.221 62.716 63.100 -0.272 0.000 0.784 423 P CB 1.230 32.862 31.700 -0.114 0.000 0.913 424 c N 3.478 121.769 118.600 -0.515 0.000 3.090 424 c HA 0.601 5.170 4.570 -0.001 0.000 0.305 424 c C -0.376 173.537 174.090 -0.295 0.000 1.292 424 c CA -0.536 55.428 56.329 -0.608 0.000 1.482 424 c CB 1.770 43.529 42.510 -1.251 0.000 1.897 424 c HN 0.444 nan 8.230 nan 0.000 0.469 425 I N 2.209 122.788 120.570 0.014 0.000 2.436 425 I HA 0.509 4.679 4.170 -0.001 0.000 0.289 425 I C 0.546 176.644 176.117 -0.031 0.000 1.010 425 I CA 0.340 61.650 61.300 0.017 0.000 1.098 425 I CB 1.156 39.202 38.000 0.077 0.000 1.266 425 I HN 0.906 nan 8.210 nan 0.000 0.434 426 G N 6.597 115.143 108.800 -0.423 0.000 2.410 426 G HA2 0.796 4.756 3.960 -0.001 0.000 0.330 426 G HA3 0.796 4.756 3.960 -0.001 0.000 0.330 426 G C -0.762 173.758 174.900 -0.633 0.000 1.142 426 G CA -0.434 44.227 45.100 -0.731 0.000 0.902 426 G HN 0.488 nan 8.290 nan 0.000 0.491 427 I N 0.602 121.130 120.570 -0.070 0.000 2.500 427 I HA 0.201 4.371 4.170 -0.001 0.000 0.286 427 I C -0.073 176.229 176.117 0.308 0.000 1.063 427 I CA -0.594 60.799 61.300 0.156 0.000 1.062 427 I CB 2.343 40.427 38.000 0.140 0.000 1.223 427 I HN 0.534 nan 8.210 nan 0.000 0.435 428 E N 7.602 128.063 120.200 0.435 0.000 2.366 428 E HA 0.234 4.584 4.350 -0.001 0.000 0.266 428 E C -0.953 175.771 176.600 0.207 0.000 1.015 428 E CA -0.048 56.555 56.400 0.337 0.000 0.906 428 E CB 0.700 30.621 29.700 0.369 0.000 0.979 428 E HN 0.516 nan 8.360 nan 0.000 0.443 429 M N 5.162 124.786 119.600 0.040 0.000 2.016 429 M HA 0.224 4.703 4.480 -0.001 0.000 0.315 429 M C -0.949 175.084 176.300 -0.447 0.000 0.930 429 M CA -0.776 54.473 55.300 -0.085 0.000 0.899 429 M CB 1.597 34.177 32.600 -0.033 0.000 1.401 429 M HN 0.188 nan 8.290 nan 0.000 0.386 430 V N 3.320 122.810 119.914 -0.707 0.000 2.555 430 V HA 0.064 4.184 4.120 -0.001 0.000 0.286 430 V C 0.449 175.984 176.094 -0.932 0.000 1.044 430 V CA -0.281 61.351 62.300 -1.114 0.000 1.026 430 V CB 0.298 30.841 31.823 -2.134 0.000 0.981 430 V HN 0.592 nan 8.190 nan 0.000 0.480 431 H N 3.366 122.094 119.070 -0.569 0.000 2.911 431 H HA 0.291 4.847 4.556 -0.001 0.000 0.273 431 H C -0.581 174.331 175.328 -0.692 0.000 1.157 431 H CA -0.462 55.270 56.048 -0.526 0.000 1.402 431 H CB 0.609 30.089 29.762 -0.470 0.000 1.463 431 H HN 0.581 nan 8.280 nan 0.000 0.475 432 D N 2.072 122.250 120.400 -0.370 0.000 2.425 432 D HA 0.277 4.916 4.640 -0.001 0.000 0.240 432 D C 0.697 176.916 176.300 -0.135 0.000 1.080 432 D CA -0.653 53.236 54.000 -0.185 0.000 0.836 432 D CB 1.117 41.959 40.800 0.069 0.000 1.125 432 D HN 0.712 nan 8.370 nan 0.000 0.525 433 G N 2.082 110.774 108.800 -0.181 0.000 4.238 433 G HA2 0.541 4.501 3.960 -0.001 0.000 0.292 433 G HA3 0.541 4.501 3.960 -0.001 0.000 0.292 433 G C 0.655 175.494 174.900 -0.101 0.000 1.036 433 G CA 0.108 45.110 45.100 -0.164 0.000 0.812 433 G HN 0.877 nan 8.290 nan 0.000 0.489 434 G N 1.156 109.931 108.800 -0.040 0.000 2.741 434 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.222 434 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.222 434 G C 0.867 175.727 174.900 -0.067 0.000 1.364 434 G CA 0.151 45.228 45.100 -0.038 0.000 0.866 434 G HN 0.912 nan 8.290 nan 0.000 0.555 435 K N -0.439 119.925 120.400 -0.060 0.000 2.432 435 K HA 0.172 4.491 4.320 -0.001 0.000 0.196 435 K C 1.235 177.825 176.600 -0.016 0.000 1.038 435 K CA 1.625 57.879 56.287 -0.056 0.000 0.986 435 K CB 0.221 32.691 32.500 -0.050 0.000 0.782 435 K HN 0.350 nan 8.250 nan 0.000 0.485 436 E N 1.154 121.345 120.200 -0.015 0.000 2.489 436 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 436 E C 0.243 176.865 176.600 0.037 0.000 1.057 436 E CA 0.356 56.765 56.400 0.014 0.000 0.866 436 E CB 0.659 30.363 29.700 0.005 0.000 0.916 436 E HN 0.376 nan 8.360 nan 0.000 0.500 437 T N -0.980 113.568 114.554 -0.009 0.000 2.618 437 T HA 0.351 4.701 4.350 -0.001 0.000 0.286 437 T C -1.129 173.507 174.700 -0.107 0.000 1.027 437 T CA -0.972 61.103 62.100 -0.043 0.000 1.063 437 T CB 0.578 69.310 68.868 -0.226 0.000 1.440 437 T HN 0.183 nan 8.240 nan 0.000 0.505 438 W N 1.647 122.687 121.300 -0.434 0.000 2.126 438 W HA 0.474 5.134 4.660 -0.000 0.000 0.346 438 W C -0.499 175.913 176.519 -0.178 0.000 1.279 438 W CA -0.484 56.585 57.345 -0.460 0.000 1.259 438 W CB -0.309 28.563 29.460 -0.980 0.000 1.133 438 W HN 0.643 nan 8.180 nan 0.000 0.592 439 H N 1.391 120.463 119.070 0.004 0.000 2.906 439 H HA 0.363 4.918 4.556 -0.001 0.000 0.324 439 H C -1.300 174.059 175.328 0.051 0.000 0.973 439 H CA 0.047 56.029 56.048 -0.109 0.000 1.321 439 H CB 1.920 31.610 29.762 -0.121 0.000 1.535 439 H HN 0.528 nan 8.280 nan 0.000 0.518 440 S N 2.813 118.378 115.700 -0.224 0.000 2.727 440 S HA 0.848 5.318 4.470 -0.001 0.000 0.278 440 S C -1.707 172.789 174.600 -0.173 0.000 1.186 440 S CA 0.007 58.173 58.200 -0.056 0.000 0.836 440 S CB 1.710 64.925 63.200 0.026 0.000 1.186 440 S HN 0.835 nan 8.310 nan 0.000 0.499 441 A N 0.414 123.229 122.820 -0.010 0.000 2.549 441 A HA 0.893 5.213 4.320 -0.001 0.000 0.297 441 A C -0.470 177.161 177.584 0.079 0.000 1.061 441 A CA -0.101 51.830 52.037 -0.177 0.000 0.690 441 A CB 1.148 20.033 19.000 -0.192 0.000 1.287 441 A HN 1.394 nan 8.150 nan 0.000 0.402 442 A N 0.481 123.286 122.820 -0.025 0.000 2.264 442 A HA 0.827 5.147 4.320 -0.001 0.000 0.304 442 A C 0.101 177.777 177.584 0.153 0.000 1.100 442 A CA -0.268 51.860 52.037 0.152 0.000 0.839 442 A CB 0.449 19.538 19.000 0.149 0.000 1.121 442 A HN 0.987 nan 8.150 nan 0.000 0.496 443 T N 1.154 115.830 114.554 0.203 0.000 2.815 443 T HA 0.614 4.963 4.350 -0.001 0.000 0.289 443 T C -0.241 174.552 174.700 0.155 0.000 1.000 443 T CA 0.083 62.317 62.100 0.223 0.000 0.958 443 T CB 1.251 70.270 68.868 0.252 0.000 0.944 443 T HN 1.060 nan 8.240 nan 0.000 0.442 444 A N 3.576 126.504 122.820 0.180 0.000 2.312 444 A HA 0.859 5.179 4.320 -0.001 0.000 0.326 444 A C -0.595 177.117 177.584 0.213 0.000 1.172 444 A CA -0.657 51.490 52.037 0.183 0.000 0.821 444 A CB 0.263 19.405 19.000 0.236 0.000 1.166 444 A HN 0.785 nan 8.150 nan 0.000 0.493 445 I N 1.553 122.226 120.570 0.172 0.000 2.436 445 I HA 0.397 4.567 4.170 -0.001 0.000 0.289 445 I C -1.124 175.045 176.117 0.086 0.000 1.010 445 I CA 0.014 61.431 61.300 0.196 0.000 1.098 445 I CB 1.573 39.691 38.000 0.196 0.000 1.266 445 I HN 0.633 nan 8.210 nan 0.000 0.434 446 Y N 4.062 124.400 120.300 0.064 0.000 2.429 446 Y HA 0.693 5.243 4.550 -0.001 0.000 0.342 446 Y C -0.222 175.626 175.900 -0.086 0.000 1.004 446 Y CA -0.463 57.675 58.100 0.063 0.000 1.075 446 Y CB 2.012 40.586 38.460 0.189 0.000 1.214 446 Y HN 0.482 nan 8.280 nan 0.000 0.455 447 c N 2.810 121.267 118.600 -0.239 0.000 2.898 447 c HA 0.417 4.987 4.570 -0.001 0.000 0.304 447 c C -0.569 172.806 174.090 -1.191 0.000 1.237 447 c CA -1.197 54.672 56.329 -0.767 0.000 1.529 447 c CB 1.686 43.914 42.510 -0.470 0.000 2.021 447 c HN 0.755 nan 8.230 nan 0.000 0.474 448 L N 3.965 124.120 121.223 -1.781 0.000 2.513 448 L HA 0.429 4.768 4.340 -0.001 0.000 0.272 448 L C -0.048 176.524 176.870 -0.498 0.000 1.187 448 L CA 1.331 55.506 54.840 -1.108 0.000 0.895 448 L CB -0.031 41.529 42.059 -0.832 0.000 1.147 448 L HN 0.789 nan 8.230 nan 0.000 0.483 449 M N 4.655 124.083 119.600 -0.286 0.000 2.298 449 M HA 0.640 5.120 4.480 -0.001 0.000 0.255 449 M C 0.066 176.321 176.300 -0.074 0.000 1.021 449 M CA -0.154 55.051 55.300 -0.159 0.000 0.968 449 M CB 1.131 33.640 32.600 -0.151 0.000 2.037 449 M HN 0.811 nan 8.290 nan 0.000 0.478 450 G N 2.848 111.620 108.800 -0.046 0.000 2.645 450 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.246 450 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.246 450 G C -0.446 174.467 174.900 0.021 0.000 1.322 450 G CA 0.050 45.143 45.100 -0.012 0.000 0.898 450 G HN 1.714 nan 8.290 nan 0.000 0.573 451 S N -1.163 114.554 115.700 0.030 0.000 2.798 451 S HA 1.024 5.493 4.470 -0.001 0.000 0.312 451 S C 1.012 175.648 174.600 0.059 0.000 1.122 451 S CA 0.638 58.870 58.200 0.053 0.000 0.949 451 S CB 1.541 64.765 63.200 0.039 0.000 1.235 451 S HN 3.033 nan 8.310 nan 0.000 0.552 452 G N 0.098 108.940 108.800 0.070 0.000 2.466 452 G HA2 0.080 4.040 3.960 -0.001 0.000 0.218 452 G HA3 0.080 4.040 3.960 -0.001 0.000 0.218 452 G C -1.435 173.523 174.900 0.097 0.000 1.237 452 G CA -0.102 45.039 45.100 0.067 0.000 0.954 452 G HN 1.167 nan 8.290 nan 0.000 0.580 453 Q N -0.291 119.563 119.800 0.090 0.000 2.348 453 Q HA 0.702 5.041 4.340 -0.001 0.000 0.271 453 Q C 0.112 176.184 176.000 0.120 0.000 1.067 453 Q CA -1.096 54.773 55.803 0.110 0.000 0.839 453 Q CB 2.354 31.143 28.738 0.085 0.000 1.354 453 Q HN 1.217 nan 8.270 nan 0.000 0.447 454 L N 1.710 123.024 121.223 0.152 0.000 2.578 454 L HA -0.165 4.175 4.340 -0.001 0.000 0.279 454 L C -0.004 176.966 176.870 0.167 0.000 1.227 454 L CA 0.070 55.018 54.840 0.181 0.000 0.900 454 L CB 0.311 42.483 42.059 0.188 0.000 1.144 454 L HN 0.591 nan 8.230 nan 0.000 0.496 455 L N 5.006 126.348 121.223 0.198 0.000 2.500 455 L HA 0.289 4.628 4.340 -0.001 0.000 0.219 455 L C -0.415 176.645 176.870 0.316 0.000 1.057 455 L CA 0.658 55.600 54.840 0.171 0.000 0.854 455 L CB -0.156 41.938 42.059 0.059 0.000 1.078 455 L HN 0.601 nan 8.230 nan 0.000 0.480 456 W N 0.979 122.362 121.300 0.138 0.000 3.256 456 W HA 0.310 4.969 4.660 -0.001 0.000 0.324 456 W C -0.591 176.059 176.519 0.218 0.000 1.196 456 W CA -1.695 55.728 57.345 0.130 0.000 1.206 456 W CB 1.144 30.653 29.460 0.081 0.000 1.385 456 W HN 0.044 nan 8.180 nan 0.000 0.522 457 D N 1.009 121.515 120.400 0.177 0.000 2.423 457 D HA 0.518 5.158 4.640 -0.001 0.000 0.255 457 D C -0.659 175.664 176.300 0.038 0.000 1.174 457 D CA -0.140 53.932 54.000 0.120 0.000 1.008 457 D CB 1.468 42.272 40.800 0.007 0.000 1.101 457 D HN 0.103 nan 8.370 nan 0.000 0.516 458 T N -0.354 114.261 114.554 0.101 0.000 2.841 458 T HA 0.500 4.849 4.350 -0.001 0.000 0.283 458 T C -0.248 174.458 174.700 0.009 0.000 1.000 458 T CA -0.773 61.365 62.100 0.065 0.000 0.977 458 T CB 1.474 70.467 68.868 0.208 0.000 0.979 458 T HN 0.500 nan 8.240 nan 0.000 0.446 459 V N 0.469 120.364 119.914 -0.033 0.000 2.823 459 V HA 0.708 4.828 4.120 -0.001 0.000 0.312 459 V C 1.099 177.200 176.094 0.012 0.000 1.072 459 V CA -0.428 61.861 62.300 -0.019 0.000 0.937 459 V CB 1.447 33.231 31.823 -0.064 0.000 1.013 459 V HN 0.940 nan 8.190 nan 0.000 0.430 460 T N -0.495 114.090 114.554 0.051 0.000 2.942 460 T HA 0.227 4.577 4.350 -0.001 0.000 0.265 460 T C 1.676 176.409 174.700 0.056 0.000 1.062 460 T CA 1.612 63.772 62.100 0.100 0.000 1.139 460 T CB -0.456 68.562 68.868 0.250 0.000 0.883 460 T HN 2.656 nan 8.240 nan 0.000 0.468 461 G N 0.531 109.348 108.800 0.027 0.000 2.148 461 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.254 461 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.254 461 G C 0.053 174.942 174.900 -0.019 0.000 0.981 461 G CA 0.094 45.188 45.100 -0.011 0.000 0.670 461 G HN 0.777 nan 8.290 nan 0.000 0.528 462 V N 1.245 121.166 119.914 0.013 0.000 2.407 462 V HA 0.494 4.613 4.120 -0.001 0.000 0.278 462 V C -0.095 175.995 176.094 -0.007 0.000 1.037 462 V CA -0.514 61.766 62.300 -0.032 0.000 0.900 462 V CB 1.799 33.541 31.823 -0.136 0.000 0.983 462 V HN 0.346 nan 8.190 nan 0.000 0.459 463 D N 4.872 125.270 120.400 -0.004 0.000 2.373 463 D HA 0.307 4.946 4.640 -0.001 0.000 0.227 463 D C 0.780 177.108 176.300 0.046 0.000 1.091 463 D CA -0.360 53.647 54.000 0.011 0.000 0.840 463 D CB 1.557 42.363 40.800 0.009 0.000 1.060 463 D HN 0.471 nan 8.370 nan 0.000 0.502 464 M N 2.447 122.061 119.600 0.024 0.000 2.549 464 M HA -0.048 4.432 4.480 -0.001 0.000 0.260 464 M C 1.709 178.061 176.300 0.086 0.000 1.076 464 M CA 0.507 55.836 55.300 0.048 0.000 1.090 464 M CB 0.184 32.641 32.600 -0.240 0.000 1.418 464 M HN 0.465 nan 8.290 nan 0.000 0.486 465 A N 0.279 123.130 122.820 0.051 0.000 2.167 465 A HA 0.159 4.479 4.320 -0.001 0.000 0.214 465 A C 1.135 178.771 177.584 0.087 0.000 1.151 465 A CA 0.461 52.533 52.037 0.058 0.000 0.735 465 A CB -0.189 18.829 19.000 0.029 0.000 0.802 465 A HN 0.352 nan 8.150 nan 0.000 0.467 466 L N 0.000 121.281 121.223 0.097 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 466 L CA 0.000 54.883 54.840 0.072 0.000 0.813 466 L CB 0.000 42.084 42.059 0.041 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502