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 3k3a_1_O 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 0.000 177.194 177.300 -0.176 0.000 1.155 78 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 78 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 79 E N -0.188 119.922 120.200 -0.150 0.000 2.378 79 E HA 0.365 4.715 4.350 -0.000 0.000 0.265 79 E C -0.801 175.728 176.600 -0.119 0.000 0.932 79 E CA -0.375 55.901 56.400 -0.207 0.000 0.795 79 E CB 1.205 30.872 29.700 -0.056 0.000 1.296 79 E HN 0.402 nan 8.360 nan 0.000 0.438 80 W N 0.586 121.910 121.300 0.040 0.000 2.158 80 W HA 0.139 4.799 4.660 -0.000 0.000 0.339 80 W C 1.172 177.657 176.519 -0.057 0.000 1.294 80 W CA 0.044 57.359 57.345 -0.051 0.000 1.231 80 W CB 0.431 29.808 29.460 -0.138 0.000 1.143 80 W HN 0.148 nan 8.180 nan 0.000 0.571 81 T N 2.183 116.817 114.554 0.132 0.000 2.918 81 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 81 T C -1.313 173.238 174.700 -0.248 0.000 1.001 81 T CA -0.212 61.917 62.100 0.049 0.000 1.041 81 T CB 0.399 69.307 68.868 0.066 0.000 1.028 81 T HN 0.273 nan 8.240 nan 0.000 0.511 82 Y N 1.958 122.230 120.300 -0.047 0.000 2.562 82 Y HA 0.453 5.002 4.550 -0.000 0.000 0.345 82 Y C -2.047 173.719 175.900 -0.223 0.000 1.045 82 Y CA -2.263 55.726 58.100 -0.184 0.000 1.028 82 Y CB 1.773 40.150 38.460 -0.139 0.000 1.297 82 Y HN 0.518 nan 8.280 nan 0.000 0.463 83 P HA 0.217 nan 4.420 nan 0.000 0.268 83 P C -0.888 176.379 177.300 -0.055 0.000 1.204 83 P CA -0.023 62.973 63.100 -0.174 0.000 0.768 83 P CB 1.134 32.638 31.700 -0.327 0.000 0.842 84 R N 1.316 121.813 120.500 -0.005 0.000 2.893 84 R HA 0.551 4.890 4.340 -0.000 0.000 0.245 84 R C -0.231 176.078 176.300 0.015 0.000 1.192 84 R CA -1.192 54.910 56.100 0.003 0.000 1.077 84 R CB -0.014 30.294 30.300 0.013 0.000 1.253 84 R HN 0.243 nan 8.270 nan 0.000 0.505 85 L N 1.057 122.289 121.223 0.015 0.000 2.453 85 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 85 L C 0.079 176.972 176.870 0.038 0.000 1.182 85 L CA 0.639 55.496 54.840 0.029 0.000 0.858 85 L CB 0.578 42.652 42.059 0.024 0.000 1.120 85 L HN 0.601 nan 8.230 nan 0.000 0.474 86 S N 1.271 117.006 115.700 0.058 0.000 2.589 86 S HA 0.137 4.607 4.470 -0.000 0.000 0.265 86 S C 0.091 174.715 174.600 0.040 0.000 1.342 86 S CA -0.809 57.424 58.200 0.055 0.000 1.005 86 S CB 0.358 63.610 63.200 0.087 0.000 0.909 86 S HN 0.698 nan 8.310 nan 0.000 0.555 87 c N 3.062 121.673 118.600 0.018 0.000 2.657 87 c HA 0.307 4.876 4.570 -0.000 0.000 0.404 87 c C -1.817 172.287 174.090 0.024 0.000 1.291 87 c CA -1.172 55.162 56.329 0.009 0.000 2.218 87 c CB -0.857 41.643 42.510 -0.017 0.000 2.687 87 c HN 0.611 nan 8.230 nan 0.000 0.634 88 P HA 0.379 nan 4.420 nan 0.000 0.265 88 P C 0.036 177.357 177.300 0.035 0.000 1.187 88 P CA 1.100 64.221 63.100 0.035 0.000 0.766 88 P CB 0.142 31.855 31.700 0.022 0.000 0.820 89 G N 0.098 108.939 108.800 0.069 0.000 2.368 89 G HA2 0.360 4.320 3.960 -0.000 0.000 0.303 89 G HA3 0.360 4.320 3.960 -0.000 0.000 0.303 89 G C -0.375 174.627 174.900 0.170 0.000 1.590 89 G CA -0.163 44.987 45.100 0.084 0.000 0.938 89 G HN 0.441 nan 8.290 nan 0.000 0.675 90 S N -1.510 114.307 115.700 0.196 0.000 2.960 90 S HA 0.600 5.070 4.470 -0.000 0.000 0.256 90 S C 0.266 175.112 174.600 0.409 0.000 1.017 90 S CA 0.562 58.951 58.200 0.315 0.000 1.144 90 S CB 1.039 64.357 63.200 0.197 0.000 1.109 90 S HN 1.452 nan 8.310 nan 0.000 0.638 91 T N 1.198 115.933 114.554 0.302 0.000 2.982 91 T HA 0.623 4.973 4.350 -0.000 0.000 0.321 91 T C -1.751 173.066 174.700 0.196 0.000 1.229 91 T CA -0.419 61.865 62.100 0.306 0.000 1.044 91 T CB 0.634 69.639 68.868 0.228 0.000 1.184 91 T HN 0.070 nan 8.240 nan 0.000 0.477 92 F N 3.467 123.291 119.950 -0.210 0.000 2.418 92 F HA 0.555 5.082 4.527 -0.000 0.000 0.341 92 F C 1.011 176.829 175.800 0.030 0.000 1.120 92 F CA -0.303 57.584 58.000 -0.188 0.000 1.232 92 F CB 1.004 39.845 39.000 -0.265 0.000 1.175 92 F HN 0.398 nan 8.300 nan 0.000 0.569 93 Q N 1.075 120.970 119.800 0.157 0.000 2.484 93 Q HA 0.258 4.598 4.340 -0.000 0.000 0.285 93 Q C -0.856 175.198 176.000 0.090 0.000 1.097 93 Q CA -1.230 54.683 55.803 0.184 0.000 0.802 93 Q CB 2.468 31.240 28.738 0.057 0.000 1.444 93 Q HN 0.523 nan 8.270 nan 0.000 0.429 94 K N 0.284 120.645 120.400 -0.065 0.000 2.416 94 K HA 0.304 4.624 4.320 -0.000 0.000 0.283 94 K C 0.064 176.461 176.600 -0.338 0.000 1.037 94 K CA 0.471 56.371 56.287 -0.644 0.000 0.995 94 K CB 0.487 32.804 32.500 -0.304 0.000 0.938 94 K HN 0.685 nan 8.250 nan 0.000 0.475 95 A N 4.760 127.354 122.820 -0.377 0.000 1.969 95 A HA 0.249 4.568 4.320 -0.000 0.000 0.205 95 A C -0.258 177.257 177.584 -0.115 0.000 1.364 95 A CA 0.163 52.094 52.037 -0.178 0.000 0.756 95 A CB 0.207 19.125 19.000 -0.137 0.000 0.988 95 A HN 0.603 nan 8.150 nan 0.000 0.490 96 L N -1.328 119.824 121.223 -0.118 0.000 2.556 96 L HA 0.707 5.046 4.340 -0.000 0.000 0.257 96 L C -2.092 174.753 176.870 -0.042 0.000 0.955 96 L CA -0.557 54.252 54.840 -0.052 0.000 0.850 96 L CB 2.115 44.161 42.059 -0.022 0.000 1.398 96 L HN 0.269 nan 8.230 nan 0.000 0.412 97 L N 4.767 125.982 121.223 -0.013 0.000 2.356 97 L HA 0.678 5.017 4.340 -0.000 0.000 0.277 97 L C -1.415 175.472 176.870 0.028 0.000 0.996 97 L CA -0.261 54.585 54.840 0.010 0.000 0.822 97 L CB 1.592 43.657 42.059 0.011 0.000 1.256 97 L HN 0.488 nan 8.230 nan 0.000 0.413 98 I N 4.331 124.925 120.570 0.041 0.000 2.361 98 I HA 0.251 4.421 4.170 -0.000 0.000 0.282 98 I C 0.115 176.299 176.117 0.111 0.000 1.075 98 I CA 0.010 61.358 61.300 0.081 0.000 1.205 98 I CB 0.698 38.753 38.000 0.091 0.000 1.406 98 I HN 0.669 nan 8.210 nan 0.000 0.481 99 S N 8.241 123.982 115.700 0.068 0.000 2.475 99 S HA 0.442 4.912 4.470 -0.000 0.000 0.249 99 S C -1.598 172.962 174.600 -0.067 0.000 1.298 99 S CA -1.270 56.959 58.200 0.049 0.000 1.125 99 S CB 0.759 63.970 63.200 0.018 0.000 1.054 99 S HN 0.278 nan 8.310 nan 0.000 0.484 100 P HA 0.007 nan 4.420 nan 0.000 0.229 100 P C 0.686 177.779 177.300 -0.343 0.000 1.160 100 P CA 0.676 63.702 63.100 -0.123 0.000 0.777 100 P CB 0.013 31.572 31.700 -0.235 0.000 0.814 101 H N -0.982 117.994 119.070 -0.156 0.000 2.547 101 H HA 0.203 4.759 4.556 -0.000 0.000 0.266 101 H C 1.548 176.679 175.328 -0.327 0.000 0.988 101 H CA 0.311 56.183 56.048 -0.293 0.000 1.147 101 H CB 0.062 29.555 29.762 -0.448 0.000 1.365 101 H HN 0.022 nan 8.280 nan 0.000 0.589 102 R N 0.289 120.523 120.500 -0.443 0.000 2.341 102 R HA -0.055 4.284 4.340 -0.000 0.000 0.213 102 R C 0.241 176.163 176.300 -0.631 0.000 1.082 102 R CA 0.529 56.246 56.100 -0.638 0.000 1.017 102 R CB -0.155 29.559 30.300 -0.977 0.000 0.860 102 R HN 0.277 nan 8.270 nan 0.000 0.473 103 F N -2.442 117.469 119.950 -0.066 0.000 2.798 103 F HA 0.311 4.838 4.527 -0.000 0.000 0.328 103 F C 1.549 177.297 175.800 -0.087 0.000 1.098 103 F CA -0.617 57.339 58.000 -0.073 0.000 1.172 103 F CB 0.151 39.097 39.000 -0.090 0.000 1.072 103 F HN -0.152 nan 8.300 nan 0.000 0.555 104 G N 0.753 109.564 108.800 0.018 0.000 3.782 104 G HA2 0.269 4.228 3.960 -0.000 0.000 0.288 104 G HA3 0.269 4.228 3.960 -0.000 0.000 0.288 104 G C -0.158 174.716 174.900 -0.044 0.000 1.300 104 G CA -0.202 44.871 45.100 -0.044 0.000 1.261 104 G HN 0.101 nan 8.290 nan 0.000 0.591 105 E N -0.457 119.751 120.200 0.013 0.000 2.366 105 E HA 0.287 4.637 4.350 -0.000 0.000 0.266 105 E C 1.413 178.033 176.600 0.033 0.000 1.051 105 E CA -0.236 56.181 56.400 0.029 0.000 0.884 105 E CB 0.908 30.632 29.700 0.040 0.000 1.006 105 E HN -0.018 nan 8.360 nan 0.000 0.417 106 T N 2.415 116.997 114.554 0.045 0.000 2.653 106 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 106 T C 1.282 176.000 174.700 0.031 0.000 1.037 106 T CA 1.521 63.646 62.100 0.042 0.000 1.159 106 T CB -0.061 68.838 68.868 0.051 0.000 0.859 106 T HN 0.342 nan 8.240 nan 0.000 0.449 107 K N 0.797 121.217 120.400 0.033 0.000 2.439 107 K HA 0.131 4.451 4.320 -0.000 0.000 0.197 107 K C 1.352 177.968 176.600 0.027 0.000 1.041 107 K CA 0.209 56.513 56.287 0.028 0.000 0.970 107 K CB -0.347 32.171 32.500 0.029 0.000 0.773 107 K HN 0.427 nan 8.250 nan 0.000 0.479 108 G N 1.033 109.853 108.800 0.033 0.000 2.532 108 G HA2 0.159 4.119 3.960 -0.000 0.000 0.291 108 G HA3 0.159 4.119 3.960 -0.000 0.000 0.291 108 G C 0.031 174.943 174.900 0.019 0.000 1.349 108 G CA -0.462 44.660 45.100 0.036 0.000 1.038 108 G HN 0.103 nan 8.290 nan 0.000 0.518 109 N N -0.563 118.143 118.700 0.010 0.000 2.545 109 N HA 0.219 4.959 4.740 -0.000 0.000 0.283 109 N C -0.719 174.776 175.510 -0.025 0.000 1.596 109 N CA -0.198 52.847 53.050 -0.009 0.000 0.862 109 N CB 1.266 39.743 38.487 -0.016 0.000 1.422 109 N HN 0.258 nan 8.380 nan 0.000 0.489 110 S N 0.050 115.741 115.700 -0.015 0.000 2.677 110 S HA 0.820 5.289 4.470 -0.000 0.000 0.304 110 S C -0.263 174.326 174.600 -0.018 0.000 1.108 110 S CA -0.682 57.497 58.200 -0.035 0.000 0.944 110 S CB 2.431 65.607 63.200 -0.040 0.000 1.127 110 S HN 0.228 nan 8.310 nan 0.000 0.511 111 A N 2.885 125.686 122.820 -0.032 0.000 3.082 111 A HA 0.553 4.873 4.320 -0.000 0.000 0.328 111 A C -2.923 174.635 177.584 -0.043 0.000 1.089 111 A CA -1.480 50.544 52.037 -0.022 0.000 0.802 111 A CB 0.203 19.198 19.000 -0.008 0.000 1.138 111 A HN 0.463 nan 8.150 nan 0.000 0.474 112 P HA 0.219 nan 4.420 nan 0.000 0.271 112 P C -0.236 177.009 177.300 -0.091 0.000 1.216 112 P CA 0.096 63.104 63.100 -0.153 0.000 0.776 112 P CB 1.079 32.557 31.700 -0.370 0.000 0.881 113 L N 3.532 124.707 121.223 -0.080 0.000 2.371 113 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 113 L C 1.042 177.965 176.870 0.088 0.000 1.124 113 L CA -0.722 54.115 54.840 -0.004 0.000 0.816 113 L CB 0.273 42.284 42.059 -0.079 0.000 1.129 113 L HN 0.279 nan 8.230 nan 0.000 0.448 114 I N 4.673 125.345 120.570 0.170 0.000 2.436 114 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 114 I C 0.089 176.345 176.117 0.233 0.000 1.083 114 I CA 0.144 61.592 61.300 0.247 0.000 1.372 114 I CB 0.438 38.594 38.000 0.260 0.000 1.408 114 I HN 0.451 nan 8.210 nan 0.000 0.516 115 I N 5.039 125.743 120.570 0.224 0.000 3.322 115 I HA 0.757 4.927 4.170 -0.000 0.000 0.313 115 I C -0.422 175.791 176.117 0.159 0.000 1.129 115 I CA -0.804 60.584 61.300 0.146 0.000 0.963 115 I CB 1.908 39.930 38.000 0.035 0.000 1.273 115 I HN 0.416 nan 8.210 nan 0.000 0.473 116 R N -0.250 120.314 120.500 0.107 0.000 2.756 116 R HA 0.349 4.689 4.340 -0.000 0.000 0.273 116 R C -1.246 175.117 176.300 0.104 0.000 1.030 116 R CA -0.950 55.198 56.100 0.079 0.000 0.887 116 R CB 1.474 31.827 30.300 0.088 0.000 1.274 116 R HN 0.785 nan 8.270 nan 0.000 0.461 117 E N 0.318 120.592 120.200 0.122 0.000 2.228 117 E HA -0.158 4.192 4.350 -0.000 0.000 0.213 117 E C -2.456 174.326 176.600 0.304 0.000 1.282 117 E CA 0.492 57.048 56.400 0.261 0.000 0.707 117 E CB -1.118 28.749 29.700 0.279 0.000 1.150 117 E HN 0.249 nan 8.360 nan 0.000 0.362 118 P HA 0.300 nan 4.420 nan 0.000 0.272 118 P C -0.195 177.168 177.300 0.104 0.000 1.240 118 P CA 0.004 63.214 63.100 0.183 0.000 0.791 118 P CB 0.447 32.340 31.700 0.322 0.000 0.978 119 F N -1.629 118.147 119.950 -0.291 0.000 2.769 119 F HA 0.640 5.167 4.527 -0.000 0.000 0.313 119 F C -1.997 173.590 175.800 -0.355 0.000 1.146 119 F CA -1.227 56.179 58.000 -0.990 0.000 0.934 119 F CB 0.411 38.955 39.000 -0.761 0.000 1.283 119 F HN 0.064 nan 8.300 nan 0.000 0.443 120 I N 2.051 122.465 120.570 -0.259 0.000 2.569 120 I HA 0.867 5.037 4.170 -0.000 0.000 0.296 120 I C -0.612 175.582 176.117 0.128 0.000 1.028 120 I CA -1.102 60.083 61.300 -0.193 0.000 1.082 120 I CB 2.065 39.553 38.000 -0.853 0.000 1.264 120 I HN 1.019 nan 8.210 nan 0.000 0.429 121 A N 4.270 127.306 122.820 0.360 0.000 2.486 121 A HA 0.813 5.133 4.320 -0.000 0.000 0.300 121 A C -1.362 176.567 177.584 0.575 0.000 1.048 121 A CA -0.433 51.913 52.037 0.516 0.000 0.696 121 A CB 1.461 20.865 19.000 0.673 0.000 1.278 121 A HN 0.746 nan 8.150 nan 0.000 0.405 122 c N 0.693 119.549 118.600 0.427 0.000 2.614 122 c HA 0.944 5.514 4.570 -0.000 0.000 0.320 122 c C 1.052 175.184 174.090 0.070 0.000 1.200 122 c CA -0.015 56.513 56.329 0.331 0.000 1.700 122 c CB 1.456 44.124 42.510 0.263 0.000 2.275 122 c HN 1.209 nan 8.230 nan 0.000 0.492 123 G N 1.120 109.868 108.800 -0.087 0.000 2.932 123 G HA2 0.602 4.562 3.960 -0.000 0.000 0.283 123 G HA3 0.602 4.562 3.960 -0.000 0.000 0.283 123 G C -2.125 172.609 174.900 -0.277 0.000 1.336 123 G CA -0.707 44.080 45.100 -0.522 0.000 1.056 123 G HN 0.418 nan 8.290 nan 0.000 0.522 124 P HA 0.011 nan 4.420 nan 0.000 0.220 124 P C 1.109 178.362 177.300 -0.078 0.000 1.148 124 P CA 1.338 64.358 63.100 -0.133 0.000 0.803 124 P CB 0.182 31.819 31.700 -0.106 0.000 0.782 125 K N -2.319 118.029 120.400 -0.086 0.000 2.399 125 K HA 0.264 4.583 4.320 -0.000 0.000 0.196 125 K C 0.794 177.407 176.600 0.023 0.000 1.103 125 K CA -0.063 56.212 56.287 -0.019 0.000 0.986 125 K CB 0.854 33.350 32.500 -0.007 0.000 0.952 125 K HN -0.044 nan 8.250 nan 0.000 0.541 126 E N 0.542 120.775 120.200 0.054 0.000 2.314 126 E HA 0.321 4.671 4.350 -0.000 0.000 0.272 126 E C -1.532 175.186 176.600 0.197 0.000 0.884 126 E CA -0.942 55.529 56.400 0.118 0.000 0.753 126 E CB 2.310 32.102 29.700 0.154 0.000 1.213 126 E HN 0.156 nan 8.360 nan 0.000 0.432 127 c N 3.806 122.491 118.600 0.142 0.000 2.264 127 c HA 0.440 5.010 4.570 -0.000 0.000 0.324 127 c C -0.093 174.017 174.090 0.033 0.000 1.267 127 c CA -0.671 55.749 56.329 0.153 0.000 1.618 127 c CB -0.044 42.537 42.510 0.117 0.000 2.278 127 c HN 0.495 nan 8.230 nan 0.000 0.499 128 K N 1.925 122.318 120.400 -0.011 0.000 2.156 128 K HA 0.300 4.620 4.320 -0.000 0.000 0.271 128 K C -0.260 176.075 176.600 -0.441 0.000 0.995 128 K CA -0.299 55.751 56.287 -0.396 0.000 0.890 128 K CB 1.046 32.993 32.500 -0.921 0.000 1.073 128 K HN 0.797 nan 8.250 nan 0.000 0.454 129 H N 3.988 122.699 119.070 -0.598 0.000 2.623 129 H HA 0.227 4.783 4.556 -0.000 0.000 0.299 129 H C -1.102 173.854 175.328 -0.620 0.000 1.052 129 H CA -0.755 55.018 56.048 -0.459 0.000 1.231 129 H CB 0.306 29.903 29.762 -0.274 0.000 1.389 129 H HN 0.351 nan 8.280 nan 0.000 0.469 130 F N 3.031 122.656 119.950 -0.541 0.000 2.399 130 F HA 0.628 5.155 4.527 -0.000 0.000 0.328 130 F C 0.343 175.705 175.800 -0.730 0.000 1.084 130 F CA -0.214 57.299 58.000 -0.812 0.000 1.053 130 F CB 1.827 39.935 39.000 -1.487 0.000 1.209 130 F HN 0.607 nan 8.300 nan 0.000 0.502 131 A N 1.550 124.188 122.820 -0.303 0.000 2.602 131 A HA 0.768 5.088 4.320 -0.000 0.000 0.290 131 A C -1.892 175.660 177.584 -0.053 0.000 1.114 131 A CA -0.801 51.139 52.037 -0.161 0.000 0.683 131 A CB 1.240 20.113 19.000 -0.211 0.000 1.281 131 A HN 0.676 nan 8.150 nan 0.000 0.416 132 L N 1.540 122.774 121.223 0.019 0.000 2.262 132 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 132 L C 0.428 177.269 176.870 -0.047 0.000 1.035 132 L CA -0.314 54.532 54.840 0.011 0.000 0.820 132 L CB 1.375 43.475 42.059 0.068 0.000 1.204 132 L HN 0.767 nan 8.230 nan 0.000 0.424 133 T N 0.624 115.129 114.554 -0.081 0.000 2.922 133 T HA 0.215 4.565 4.350 -0.000 0.000 0.285 133 T C 0.877 175.575 174.700 -0.003 0.000 1.005 133 T CA -0.291 61.774 62.100 -0.058 0.000 1.061 133 T CB 0.588 69.356 68.868 -0.167 0.000 1.007 133 T HN 0.503 nan 8.240 nan 0.000 0.502 134 H N 3.051 122.222 119.070 0.169 0.000 2.526 134 H HA 0.072 4.628 4.556 -0.000 0.000 0.274 134 H C -0.232 175.281 175.328 0.307 0.000 0.999 134 H CA 0.117 56.306 56.048 0.235 0.000 1.157 134 H CB -0.034 29.858 29.762 0.216 0.000 1.407 134 H HN 0.813 nan 8.280 nan 0.000 0.568 135 Y N -0.202 120.224 120.300 0.211 0.000 3.477 135 Y HA -0.222 4.328 4.550 -0.000 0.000 0.216 135 Y C -0.118 175.860 175.900 0.130 0.000 1.296 135 Y CA 0.296 58.503 58.100 0.178 0.000 1.535 135 Y CB -1.393 37.137 38.460 0.118 0.000 1.482 135 Y HN 0.382 nan 8.280 nan 0.000 0.597 136 A N -0.309 122.688 122.820 0.295 0.000 2.566 136 A HA 1.029 5.349 4.320 -0.000 0.000 0.292 136 A C -0.862 176.863 177.584 0.234 0.000 1.112 136 A CA -0.192 52.019 52.037 0.291 0.000 0.707 136 A CB 1.383 20.604 19.000 0.368 0.000 1.302 136 A HN 1.218 nan 8.150 nan 0.000 0.409 137 A N -0.162 122.795 122.820 0.228 0.000 2.485 137 A HA 0.809 5.128 4.320 -0.000 0.000 0.292 137 A C -0.959 176.734 177.584 0.182 0.000 1.147 137 A CA -0.506 51.626 52.037 0.158 0.000 0.750 137 A CB 1.560 20.618 19.000 0.097 0.000 1.331 137 A HN 0.829 nan 8.150 nan 0.000 0.419 138 Q N 1.035 120.874 119.800 0.065 0.000 2.333 138 Q HA 0.485 4.825 4.340 -0.000 0.000 0.268 138 Q C -2.704 173.277 176.000 -0.033 0.000 1.007 138 Q CA -2.084 53.697 55.803 -0.037 0.000 0.810 138 Q CB 2.261 30.701 28.738 -0.497 0.000 1.264 138 Q HN 0.532 nan 8.270 nan 0.000 0.452 139 P HA 0.416 nan 4.420 nan 0.000 0.282 139 P C -0.673 176.669 177.300 0.071 0.000 1.249 139 P CA 0.037 63.196 63.100 0.099 0.000 0.806 139 P CB 1.834 33.569 31.700 0.059 0.000 0.984 140 G N -0.057 108.729 108.800 -0.022 0.000 2.753 140 G HA2 0.547 4.507 3.960 -0.000 0.000 0.303 140 G HA3 0.547 4.507 3.960 -0.000 0.000 0.303 140 G C -0.392 174.180 174.900 -0.546 0.000 1.242 140 G CA -0.208 44.794 45.100 -0.162 0.000 0.810 140 G HN 0.488 nan 8.290 nan 0.000 0.515 141 G N -1.556 106.932 108.800 -0.519 0.000 4.008 141 G HA2 0.361 4.321 3.960 -0.000 0.000 0.278 141 G HA3 0.361 4.321 3.960 -0.000 0.000 0.278 141 G C -0.487 173.998 174.900 -0.692 0.000 1.021 141 G CA 0.080 44.776 45.100 -0.673 0.000 0.833 141 G HN 0.325 nan 8.290 nan 0.000 0.454 142 Y N 0.538 120.742 120.300 -0.159 0.000 2.722 142 Y HA 0.357 4.907 4.550 -0.000 0.000 0.314 142 Y C 1.180 177.188 175.900 0.180 0.000 1.008 142 Y CA -1.212 56.904 58.100 0.027 0.000 1.294 142 Y CB 0.104 38.613 38.460 0.080 0.000 1.231 142 Y HN 0.107 nan 8.280 nan 0.000 0.558 143 Y N -0.484 119.906 120.300 0.150 0.000 2.293 143 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 143 Y C 1.229 177.184 175.900 0.091 0.000 1.137 143 Y CA 0.032 58.219 58.100 0.144 0.000 1.202 143 Y CB -0.574 37.981 38.460 0.158 0.000 0.990 143 Y HN 0.222 nan 8.280 nan 0.000 0.537 144 N N 0.469 119.308 118.700 0.232 0.000 2.434 144 N HA 0.247 4.987 4.740 -0.000 0.000 0.268 144 N C 0.933 176.502 175.510 0.099 0.000 1.256 144 N CA 1.336 54.465 53.050 0.130 0.000 0.914 144 N CB 0.209 38.752 38.487 0.094 0.000 1.088 144 N HN 0.505 nan 8.380 nan 0.000 0.478 145 G N 1.818 110.637 108.800 0.032 0.000 2.184 145 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.206 145 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.206 145 G C 0.793 175.596 174.900 -0.162 0.000 0.995 145 G CA 0.455 45.551 45.100 -0.006 0.000 0.651 145 G HN 0.722 nan 8.290 nan 0.000 0.511 146 T N -2.192 112.214 114.554 -0.246 0.000 3.100 146 T HA 0.275 4.625 4.350 -0.000 0.000 0.253 146 T C 1.839 176.283 174.700 -0.426 0.000 1.118 146 T CA 0.927 62.625 62.100 -0.670 0.000 1.058 146 T CB 0.073 68.811 68.868 -0.217 0.000 0.953 146 T HN 0.324 nan 8.240 nan 0.000 0.515 147 R N 0.840 121.176 120.500 -0.274 0.000 2.246 147 R HA 0.246 4.585 4.340 -0.000 0.000 0.199 147 R C 1.642 177.836 176.300 -0.177 0.000 0.984 147 R CA 0.290 56.158 56.100 -0.386 0.000 1.015 147 R CB -0.189 29.877 30.300 -0.390 0.000 0.930 147 R HN 0.526 nan 8.270 nan 0.000 0.475 148 G N 0.193 108.948 108.800 -0.075 0.000 2.529 148 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.277 148 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.277 148 G C -0.033 174.951 174.900 0.140 0.000 1.383 148 G CA -0.167 44.948 45.100 0.024 0.000 1.050 148 G HN 0.042 nan 8.290 nan 0.000 0.526 149 D N -1.130 119.333 120.400 0.104 0.000 3.165 149 D HA 0.086 4.725 4.640 -0.000 0.000 0.264 149 D C 0.675 176.999 176.300 0.039 0.000 1.363 149 D CA 0.204 54.271 54.000 0.112 0.000 1.166 149 D CB 0.484 41.314 40.800 0.049 0.000 1.291 149 D HN 0.249 nan 8.370 nan 0.000 0.390 150 R N 1.726 122.109 120.500 -0.196 0.000 2.204 150 R HA 0.425 4.765 4.340 -0.000 0.000 0.341 150 R C -0.421 175.776 176.300 -0.171 0.000 1.035 150 R CA -0.328 55.482 56.100 -0.484 0.000 0.887 150 R CB 0.509 29.977 30.300 -1.387 0.000 1.114 150 R HN 0.227 nan 8.270 nan 0.000 0.473 151 N N -0.188 118.569 118.700 0.096 0.000 2.629 151 N HA 0.214 4.954 4.740 -0.000 0.000 0.279 151 N C -0.235 175.432 175.510 0.261 0.000 1.344 151 N CA -1.163 51.983 53.050 0.160 0.000 0.789 151 N CB 1.148 39.739 38.487 0.173 0.000 1.508 151 N HN 0.105 nan 8.380 nan 0.000 0.516 152 K N -0.467 120.048 120.400 0.192 0.000 2.486 152 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 152 K C 0.623 177.328 176.600 0.175 0.000 1.033 152 K CA 0.644 57.034 56.287 0.171 0.000 1.004 152 K CB -0.261 32.304 32.500 0.108 0.000 0.798 152 K HN 0.456 nan 8.250 nan 0.000 0.495 153 L N -0.370 120.978 121.223 0.210 0.000 2.575 153 L HA 0.132 4.471 4.340 -0.000 0.000 0.228 153 L C 0.729 177.895 176.870 0.494 0.000 1.075 153 L CA -0.349 54.639 54.840 0.247 0.000 0.867 153 L CB 0.269 42.413 42.059 0.141 0.000 1.097 153 L HN -0.048 nan 8.230 nan 0.000 0.485 154 R N 0.258 120.976 120.500 0.363 0.000 2.583 154 R HA 0.032 4.372 4.340 -0.000 0.000 0.274 154 R C -1.016 175.470 176.300 0.311 0.000 0.998 154 R CA 0.772 57.046 56.100 0.290 0.000 1.081 154 R CB 0.020 30.441 30.300 0.203 0.000 0.940 154 R HN 0.061 nan 8.270 nan 0.000 0.413 155 H N 1.548 120.686 119.070 0.112 0.000 2.930 155 H HA 0.323 4.879 4.556 -0.000 0.000 0.371 155 H C -1.332 173.974 175.328 -0.036 0.000 1.169 155 H CA -0.807 55.287 56.048 0.077 0.000 1.157 155 H CB 1.316 31.167 29.762 0.148 0.000 1.789 155 H HN 0.392 nan 8.280 nan 0.000 0.547 156 L N 3.965 125.231 121.223 0.073 0.000 2.319 156 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 156 L C -0.838 176.046 176.870 0.024 0.000 1.099 156 L CA -0.123 54.754 54.840 0.062 0.000 0.828 156 L CB -0.426 41.691 42.059 0.096 0.000 1.150 156 L HN 0.590 nan 8.230 nan 0.000 0.442 157 I N 2.141 122.659 120.570 -0.088 0.000 2.892 157 I HA 0.951 5.121 4.170 -0.000 0.000 0.306 157 I C -0.416 175.609 176.117 -0.154 0.000 1.078 157 I CA -0.399 60.746 61.300 -0.259 0.000 1.032 157 I CB 2.215 39.824 38.000 -0.653 0.000 1.229 157 I HN 0.618 nan 8.210 nan 0.000 0.435 158 S N 2.486 118.031 115.700 -0.258 0.000 2.607 158 S HA 0.947 5.417 4.470 -0.000 0.000 0.273 158 S C -0.837 173.524 174.600 -0.399 0.000 1.148 158 S CA -0.218 57.708 58.200 -0.456 0.000 0.833 158 S CB 1.619 64.409 63.200 -0.682 0.000 1.130 158 S HN 1.869 nan 8.310 nan 0.000 0.470 159 V N -1.164 118.501 119.914 -0.416 0.000 3.114 159 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 159 V C -0.385 175.550 176.094 -0.265 0.000 1.168 159 V CA -1.269 60.864 62.300 -0.280 0.000 1.015 159 V CB 1.496 33.201 31.823 -0.197 0.000 1.050 159 V HN 1.259 nan 8.190 nan 0.000 0.433 160 K N 1.906 122.195 120.400 -0.185 0.000 2.489 160 K HA 0.208 4.528 4.320 -0.000 0.000 0.278 160 K C -0.267 176.278 176.600 -0.090 0.000 1.000 160 K CA -0.454 55.752 56.287 -0.135 0.000 1.012 160 K CB 0.669 33.119 32.500 -0.084 0.000 0.903 160 K HN 0.796 nan 8.250 nan 0.000 0.485 161 L N 4.689 125.866 121.223 -0.075 0.000 2.559 161 L HA 0.117 4.457 4.340 -0.000 0.000 0.274 161 L C 1.016 177.867 176.870 -0.031 0.000 1.205 161 L CA 2.137 56.946 54.840 -0.052 0.000 0.907 161 L CB 0.308 42.328 42.059 -0.064 0.000 1.153 161 L HN 0.988 nan 8.230 nan 0.000 0.490 162 G N 2.725 111.513 108.800 -0.020 0.000 2.231 162 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.206 162 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.206 162 G C 0.162 175.062 174.900 0.000 0.000 0.996 162 G CA -0.222 44.873 45.100 -0.007 0.000 0.645 162 G HN 0.533 nan 8.290 nan 0.000 0.498 163 K N 1.033 121.429 120.400 -0.007 0.000 2.138 163 K HA 0.560 4.880 4.320 -0.000 0.000 0.263 163 K C 0.497 177.099 176.600 0.004 0.000 0.965 163 K CA -0.911 55.364 56.287 -0.020 0.000 0.868 163 K CB 1.644 34.112 32.500 -0.054 0.000 1.083 163 K HN 0.127 nan 8.250 nan 0.000 0.443 164 I N 4.878 125.446 120.570 -0.003 0.000 2.587 164 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 164 I C -1.877 174.211 176.117 -0.049 0.000 1.134 164 I CA -2.315 58.993 61.300 0.014 0.000 1.410 164 I CB 0.001 38.017 38.000 0.026 0.000 1.392 164 I HN 0.138 nan 8.210 nan 0.000 0.545 165 P HA 0.147 nan 4.420 nan 0.000 0.268 165 P C -0.223 176.998 177.300 -0.131 0.000 1.541 165 P CA -0.121 62.893 63.100 -0.143 0.000 1.093 165 P CB -0.066 31.497 31.700 -0.228 0.000 1.551 166 T N -1.399 113.091 114.554 -0.106 0.000 2.919 166 T HA 0.303 4.653 4.350 -0.000 0.000 0.282 166 T C 1.419 176.086 174.700 -0.055 0.000 1.020 166 T CA -0.730 61.320 62.100 -0.083 0.000 0.994 166 T CB 0.364 69.184 68.868 -0.081 0.000 1.180 166 T HN -0.079 nan 8.240 nan 0.000 0.566 167 V N 1.031 120.932 119.914 -0.022 0.000 2.287 167 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 167 V C 2.696 178.798 176.094 0.013 0.000 1.053 167 V CA 2.059 64.373 62.300 0.023 0.000 1.027 167 V CB -0.935 30.893 31.823 0.008 0.000 0.646 167 V HN 0.900 nan 8.190 nan 0.000 0.447 168 E N -0.357 119.826 120.200 -0.029 0.000 2.170 168 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 168 E C 2.037 178.606 176.600 -0.052 0.000 0.981 168 E CA 0.711 57.085 56.400 -0.043 0.000 0.830 168 E CB -0.163 29.506 29.700 -0.053 0.000 0.775 168 E HN 0.513 nan 8.360 nan 0.000 0.470 169 N N 0.815 119.475 118.700 -0.065 0.000 2.216 169 N HA -0.036 4.703 4.740 -0.000 0.000 0.183 169 N C 0.495 175.944 175.510 -0.102 0.000 1.017 169 N CA 0.453 53.452 53.050 -0.084 0.000 0.861 169 N CB -0.036 38.394 38.487 -0.094 0.000 0.986 169 N HN -0.079 nan 8.380 nan 0.000 0.428 170 S N 0.461 116.100 115.700 -0.101 0.000 2.576 170 S HA 0.168 4.638 4.470 -0.000 0.000 0.272 170 S C 0.392 174.935 174.600 -0.095 0.000 1.352 170 S CA -0.318 57.790 58.200 -0.152 0.000 1.021 170 S CB 1.118 64.191 63.200 -0.211 0.000 0.887 170 S HN 0.223 nan 8.310 nan 0.000 0.542 171 I N 1.168 121.615 120.570 -0.204 0.000 2.474 171 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 171 I C -1.467 174.482 176.117 -0.280 0.000 1.005 171 I CA -1.004 60.173 61.300 -0.204 0.000 1.113 171 I CB 0.836 38.614 38.000 -0.370 0.000 1.289 171 I HN 0.496 nan 8.210 nan 0.000 0.436 172 F N 6.675 126.405 119.950 -0.366 0.000 2.404 172 F HA 0.330 4.856 4.527 -0.000 0.000 0.358 172 F C 1.282 176.940 175.800 -0.237 0.000 1.120 172 F CA -0.392 57.464 58.000 -0.240 0.000 1.144 172 F CB 0.674 39.571 39.000 -0.171 0.000 1.133 172 F HN 0.564 nan 8.300 nan 0.000 0.495 173 H N 3.773 122.857 119.070 0.024 0.000 2.370 173 H HA 0.187 4.743 4.556 -0.000 0.000 0.304 173 H C 0.483 175.854 175.328 0.073 0.000 1.055 173 H CA 1.238 57.223 56.048 -0.105 0.000 1.373 173 H CB 0.558 30.125 29.762 -0.325 0.000 1.423 173 H HN 0.566 nan 8.280 nan 0.000 0.533 174 M N -1.442 118.327 119.600 0.281 0.000 2.790 174 M HA 0.575 5.055 4.480 -0.000 0.000 0.272 174 M C -1.637 174.591 176.300 -0.119 0.000 1.168 174 M CA -0.975 54.461 55.300 0.226 0.000 0.829 174 M CB 2.238 34.995 32.600 0.262 0.000 1.675 174 M HN -0.082 nan 8.290 nan 0.000 0.505 175 A N 1.594 124.171 122.820 -0.404 0.000 2.488 175 A HA 0.756 5.076 4.320 -0.000 0.000 0.249 175 A C -0.036 177.323 177.584 -0.375 0.000 1.083 175 A CA 0.434 51.987 52.037 -0.807 0.000 0.768 175 A CB -0.461 18.258 19.000 -0.469 0.000 1.017 175 A HN 1.756 nan 8.150 nan 0.000 0.496 176 A N 2.554 125.190 122.820 -0.307 0.000 2.577 176 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 176 A C -0.197 177.329 177.584 -0.098 0.000 1.060 176 A CA -0.327 51.551 52.037 -0.264 0.000 0.697 176 A CB 0.546 19.454 19.000 -0.154 0.000 1.281 176 A HN 1.501 nan 8.150 nan 0.000 0.402 177 W N 1.211 122.513 121.300 0.003 0.000 3.005 177 W HA 0.540 5.200 4.660 -0.000 0.000 0.374 177 W C -0.012 176.530 176.519 0.039 0.000 1.076 177 W CA 0.285 57.639 57.345 0.014 0.000 1.794 177 W CB 0.157 29.631 29.460 0.023 0.000 1.113 177 W HN 0.821 nan 8.180 nan 0.000 0.584 178 S N 0.497 116.269 115.700 0.121 0.000 2.543 178 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 178 S C -0.567 174.047 174.600 0.024 0.000 1.148 178 S CA -0.026 58.264 58.200 0.150 0.000 0.914 178 S CB 1.487 64.808 63.200 0.202 0.000 1.096 178 S HN 0.286 nan 8.310 nan 0.000 0.471 179 G N 1.115 109.954 108.800 0.064 0.000 2.725 179 G HA2 0.813 4.773 3.960 -0.000 0.000 0.288 179 G HA3 0.813 4.773 3.960 -0.000 0.000 0.288 179 G C -1.134 173.710 174.900 -0.094 0.000 1.399 179 G CA -0.429 44.698 45.100 0.046 0.000 0.859 179 G HN 1.089 nan 8.290 nan 0.000 0.479 180 S N -2.089 113.563 115.700 -0.081 0.000 2.611 180 S HA 0.850 5.320 4.470 -0.000 0.000 0.270 180 S C -1.248 173.287 174.600 -0.109 0.000 1.131 180 S CA 0.475 58.495 58.200 -0.301 0.000 0.826 180 S CB 1.208 64.242 63.200 -0.278 0.000 1.095 180 S HN 2.409 nan 8.310 nan 0.000 0.461 181 A N 0.567 123.301 122.820 -0.143 0.000 2.586 181 A HA 0.852 5.172 4.320 -0.000 0.000 0.291 181 A C -0.991 176.599 177.584 0.010 0.000 1.062 181 A CA -0.129 51.807 52.037 -0.168 0.000 0.666 181 A CB 0.483 19.089 19.000 -0.657 0.000 1.281 181 A HN 2.308 nan 8.150 nan 0.000 0.421 182 c N -0.746 117.896 118.600 0.070 0.000 3.302 182 c HA 0.776 5.346 4.570 -0.000 0.000 0.347 182 c C -0.781 173.204 174.090 -0.176 0.000 1.218 182 c CA -0.766 55.595 56.329 0.053 0.000 1.234 182 c CB 0.293 42.816 42.510 0.020 0.000 1.551 182 c HN 1.319 nan 8.230 nan 0.000 0.501 183 H N 0.829 119.581 119.070 -0.530 0.000 2.467 183 H HA 0.556 5.111 4.556 -0.000 0.000 0.331 183 H C 0.515 175.672 175.328 -0.285 0.000 1.120 183 H CA 0.477 56.088 56.048 -0.728 0.000 1.270 183 H CB 1.394 30.477 29.762 -1.132 0.000 1.466 183 H HN 0.840 nan 8.280 nan 0.000 0.504 184 D N 2.139 122.367 120.400 -0.286 0.000 2.402 184 D HA 0.170 4.810 4.640 -0.000 0.000 0.216 184 D C 1.469 177.900 176.300 0.218 0.000 1.128 184 D CA 0.459 54.481 54.000 0.037 0.000 0.833 184 D CB 0.414 41.289 40.800 0.125 0.000 0.971 184 D HN 0.838 nan 8.370 nan 0.000 0.503 185 G N 0.890 109.851 108.800 0.269 0.000 2.358 185 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.224 185 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.224 185 G C 1.214 176.197 174.900 0.138 0.000 1.073 185 G CA 0.310 45.550 45.100 0.232 0.000 0.635 185 G HN 0.401 nan 8.290 nan 0.000 0.509 186 K N 0.108 120.476 120.400 -0.052 0.000 2.329 186 K HA 0.420 4.740 4.320 -0.000 0.000 0.198 186 K C 0.634 177.072 176.600 -0.270 0.000 1.085 186 K CA 0.996 57.193 56.287 -0.151 0.000 0.961 186 K CB 0.777 33.109 32.500 -0.280 0.000 0.971 186 K HN 0.369 nan 8.250 nan 0.000 0.502 187 E N -0.827 118.998 120.200 -0.624 0.000 2.401 187 E HA 0.159 4.509 4.350 -0.000 0.000 0.280 187 E C -1.952 174.075 176.600 -0.956 0.000 1.039 187 E CA -0.672 55.285 56.400 -0.738 0.000 0.814 187 E CB 0.538 29.789 29.700 -0.748 0.000 1.275 187 E HN -0.007 nan 8.360 nan 0.000 0.448 188 W N 1.803 122.732 121.300 -0.619 0.000 2.266 188 W HA 0.385 5.045 4.660 -0.000 0.000 0.317 188 W C 0.001 176.128 176.519 -0.653 0.000 1.310 188 W CA 0.018 57.018 57.345 -0.576 0.000 1.207 188 W CB 1.404 30.533 29.460 -0.551 0.000 1.199 188 W HN 0.212 nan 8.180 nan 0.000 0.544 189 T N 3.972 118.375 114.554 -0.251 0.000 2.795 189 T HA 0.371 4.721 4.350 -0.000 0.000 0.282 189 T C -1.170 173.341 174.700 -0.315 0.000 0.980 189 T CA -0.424 61.608 62.100 -0.114 0.000 1.012 189 T CB 0.372 69.269 68.868 0.048 0.000 0.936 189 T HN 0.064 nan 8.240 nan 0.000 0.457 190 Y N 2.062 122.388 120.300 0.043 0.000 2.350 190 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 190 Y C -0.195 175.676 175.900 -0.049 0.000 0.961 190 Y CA -1.236 56.826 58.100 -0.064 0.000 1.100 190 Y CB 0.940 39.316 38.460 -0.139 0.000 1.179 190 Y HN 0.456 nan 8.280 nan 0.000 0.454 191 I N 2.482 123.091 120.570 0.065 0.000 2.433 191 I HA 0.748 4.918 4.170 -0.000 0.000 0.292 191 I C 0.134 176.250 176.117 -0.001 0.000 1.001 191 I CA -0.262 61.045 61.300 0.013 0.000 1.119 191 I CB 2.096 40.071 38.000 -0.043 0.000 1.289 191 I HN 0.777 nan 8.210 nan 0.000 0.438 192 G N 5.173 113.957 108.800 -0.027 0.000 2.733 192 G HA2 0.578 4.538 3.960 -0.000 0.000 0.289 192 G HA3 0.578 4.538 3.960 -0.000 0.000 0.289 192 G C -1.600 173.184 174.900 -0.194 0.000 1.473 192 G CA -0.405 44.643 45.100 -0.087 0.000 1.123 192 G HN 0.307 nan 8.290 nan 0.000 0.544 193 V N 3.670 123.388 119.914 -0.327 0.000 2.394 193 V HA 0.601 4.721 4.120 -0.000 0.000 0.282 193 V C -0.389 175.032 176.094 -1.123 0.000 1.031 193 V CA -0.434 61.530 62.300 -0.560 0.000 0.881 193 V CB 1.213 32.717 31.823 -0.532 0.000 0.982 193 V HN 0.958 nan 8.190 nan 0.000 0.451 194 D N 2.967 122.803 120.400 -0.940 0.000 2.798 194 D HA 0.817 5.457 4.640 -0.000 0.000 0.308 194 D C -0.030 176.099 176.300 -0.286 0.000 1.187 194 D CA -0.041 53.311 54.000 -1.079 0.000 1.033 194 D CB 1.797 42.263 40.800 -0.558 0.000 1.445 194 D HN 1.084 nan 8.370 nan 0.000 0.550 195 G N -0.933 107.968 108.800 0.169 0.000 2.423 195 G HA2 0.179 4.139 3.960 -0.000 0.000 0.684 195 G HA3 0.179 4.139 3.960 -0.000 0.000 0.684 195 G C -2.993 172.135 174.900 0.380 0.000 1.309 195 G CA -0.536 44.706 45.100 0.235 0.000 0.950 195 G HN 0.643 nan 8.290 nan 0.000 0.587 196 P HA 0.233 nan 4.420 nan 0.000 0.271 196 P C 0.752 178.154 177.300 0.170 0.000 1.233 196 P CA 0.038 63.236 63.100 0.163 0.000 0.789 196 P CB 0.800 32.559 31.700 0.100 0.000 0.951 197 E N 0.713 120.953 120.200 0.067 0.000 2.110 197 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 197 E C 1.368 177.996 176.600 0.046 0.000 0.988 197 E CA 1.688 58.095 56.400 0.012 0.000 0.804 197 E CB -0.292 29.373 29.700 -0.059 0.000 0.745 197 E HN 0.655 nan 8.360 nan 0.000 0.458 198 N N -0.618 118.108 118.700 0.044 0.000 2.336 198 N HA -0.042 4.698 4.740 -0.000 0.000 0.189 198 N C 0.606 176.145 175.510 0.047 0.000 1.113 198 N CA 0.135 53.205 53.050 0.033 0.000 0.858 198 N CB 0.426 38.925 38.487 0.020 0.000 0.970 198 N HN -0.110 nan 8.380 nan 0.000 0.471 199 N N 0.196 118.945 118.700 0.081 0.000 2.542 199 N HA 0.166 4.906 4.740 -0.000 0.000 0.253 199 N C -0.895 174.692 175.510 0.128 0.000 1.461 199 N CA -0.143 52.962 53.050 0.091 0.000 1.115 199 N CB 0.373 38.905 38.487 0.074 0.000 1.439 199 N HN 0.357 nan 8.380 nan 0.000 0.533 200 A N 0.437 123.362 122.820 0.175 0.000 2.482 200 A HA 0.433 4.753 4.320 -0.000 0.000 0.249 200 A C -0.122 177.513 177.584 0.086 0.000 1.114 200 A CA 0.268 52.428 52.037 0.205 0.000 0.797 200 A CB 0.215 19.450 19.000 0.391 0.000 1.067 200 A HN 0.496 nan 8.150 nan 0.000 0.514 201 L N -0.203 121.007 121.223 -0.020 0.000 2.528 201 L HA 0.552 4.892 4.340 -0.000 0.000 0.267 201 L C -0.973 175.814 176.870 -0.138 0.000 0.961 201 L CA -0.293 54.498 54.840 -0.082 0.000 0.866 201 L CB 1.644 43.651 42.059 -0.088 0.000 1.248 201 L HN 0.743 nan 8.230 nan 0.000 0.404 202 L N 5.070 126.246 121.223 -0.079 0.000 2.305 202 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 202 L C -0.751 176.087 176.870 -0.055 0.000 1.085 202 L CA 0.090 54.890 54.840 -0.067 0.000 0.813 202 L CB 0.376 42.445 42.059 0.016 0.000 1.157 202 L HN 0.652 nan 8.230 nan 0.000 0.436 203 K N 6.148 126.519 120.400 -0.049 0.000 2.318 203 K HA 0.627 4.947 4.320 -0.000 0.000 0.249 203 K C -1.373 175.256 176.600 0.049 0.000 0.942 203 K CA -0.686 55.607 56.287 0.009 0.000 0.808 203 K CB 2.527 35.042 32.500 0.025 0.000 1.189 203 K HN 0.489 nan 8.250 nan 0.000 0.428 204 I N 1.759 122.381 120.570 0.088 0.000 2.498 204 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 204 I C -0.782 175.410 176.117 0.124 0.000 1.032 204 I CA -0.706 60.646 61.300 0.087 0.000 1.073 204 I CB 2.092 40.118 38.000 0.044 0.000 1.251 204 I HN 0.409 nan 8.210 nan 0.000 0.426 205 K N 5.367 125.840 120.400 0.122 0.000 2.426 205 K HA 0.397 4.717 4.320 -0.000 0.000 0.254 205 K C -1.960 174.781 176.600 0.234 0.000 0.936 205 K CA -0.646 55.672 56.287 0.051 0.000 0.801 205 K CB 1.700 34.121 32.500 -0.131 0.000 1.139 205 K HN 0.511 nan 8.250 nan 0.000 0.424 206 Y N 4.503 124.827 120.300 0.040 0.000 2.402 206 Y HA 0.329 4.879 4.550 -0.000 0.000 0.332 206 Y C 0.702 176.668 175.900 0.110 0.000 0.960 206 Y CA 0.784 58.918 58.100 0.056 0.000 1.228 206 Y CB 1.014 39.488 38.460 0.024 0.000 1.120 206 Y HN 1.015 nan 8.280 nan 0.000 0.491 207 G N 4.881 113.675 108.800 -0.011 0.000 2.646 207 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.324 207 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.324 207 G C 1.011 176.013 174.900 0.170 0.000 1.195 207 G CA 0.908 46.079 45.100 0.119 0.000 0.976 207 G HN 0.521 nan 8.290 nan 0.000 0.546 208 E N 1.482 121.721 120.200 0.066 0.000 2.276 208 E HA 0.423 4.773 4.350 -0.000 0.000 0.193 208 E C 1.565 178.130 176.600 -0.059 0.000 0.983 208 E CA 0.810 57.215 56.400 0.009 0.000 0.861 208 E CB 0.050 29.772 29.700 0.036 0.000 0.817 208 E HN 0.891 nan 8.360 nan 0.000 0.485 209 A N 0.964 123.786 122.820 0.003 0.000 2.331 209 A HA 0.362 4.682 4.320 -0.000 0.000 0.283 209 A C -0.876 176.675 177.584 -0.056 0.000 1.142 209 A CA -0.344 51.715 52.037 0.037 0.000 0.812 209 A CB -0.093 18.981 19.000 0.123 0.000 1.074 209 A HN -0.001 nan 8.150 nan 0.000 0.497 210 Y N 1.758 122.126 120.300 0.113 0.000 2.393 210 Y HA 0.249 4.799 4.550 -0.000 0.000 0.338 210 Y C 1.731 177.680 175.900 0.082 0.000 1.029 210 Y CA 0.761 58.919 58.100 0.096 0.000 1.239 210 Y CB 0.974 39.474 38.460 0.066 0.000 1.170 210 Y HN 0.806 nan 8.280 nan 0.000 0.515 211 T N -2.346 112.315 114.554 0.178 0.000 2.999 211 T HA 0.211 4.561 4.350 -0.000 0.000 0.247 211 T C 0.017 174.762 174.700 0.075 0.000 1.012 211 T CA 0.165 62.329 62.100 0.107 0.000 1.048 211 T CB 0.578 69.484 68.868 0.062 0.000 1.020 211 T HN 0.468 nan 8.240 nan 0.000 0.478 212 D N 0.471 120.918 120.400 0.079 0.000 2.653 212 D HA 0.465 5.104 4.640 -0.000 0.000 0.258 212 D C -1.420 174.907 176.300 0.045 0.000 1.252 212 D CA -0.094 53.936 54.000 0.051 0.000 0.777 212 D CB 2.316 43.131 40.800 0.025 0.000 1.339 212 D HN 0.367 nan 8.370 nan 0.000 0.422 213 T N -1.623 112.943 114.554 0.021 0.000 2.864 213 T HA 0.669 5.019 4.350 -0.000 0.000 0.299 213 T C -1.532 173.172 174.700 0.006 0.000 1.166 213 T CA -0.651 61.432 62.100 -0.028 0.000 1.007 213 T CB 1.673 70.457 68.868 -0.140 0.000 1.219 213 T HN 0.318 nan 8.240 nan 0.000 0.506 214 Y N 1.000 121.195 120.300 -0.175 0.000 2.442 214 Y HA 0.517 5.067 4.550 -0.000 0.000 0.344 214 Y C -0.219 175.584 175.900 -0.162 0.000 0.976 214 Y CA -0.834 57.202 58.100 -0.107 0.000 1.040 214 Y CB 1.614 40.061 38.460 -0.023 0.000 1.228 214 Y HN 0.810 nan 8.280 nan 0.000 0.451 215 H N 2.264 121.161 119.070 -0.289 0.000 2.482 215 H HA 0.184 4.740 4.556 -0.000 0.000 0.344 215 H C -0.165 175.149 175.328 -0.023 0.000 1.151 215 H CA -0.406 55.566 56.048 -0.128 0.000 1.300 215 H CB 1.998 31.672 29.762 -0.147 0.000 1.494 215 H HN 0.606 nan 8.280 nan 0.000 0.542 216 S N 1.628 117.427 115.700 0.166 0.000 2.563 216 S HA -0.079 4.391 4.470 -0.000 0.000 0.294 216 S C 0.609 175.281 174.600 0.121 0.000 1.279 216 S CA 0.027 58.290 58.200 0.105 0.000 1.069 216 S CB -0.207 63.032 63.200 0.066 0.000 0.828 216 S HN 0.652 nan 8.310 nan 0.000 0.497 217 Y N 2.527 122.881 120.300 0.091 0.000 2.432 217 Y HA 0.657 5.207 4.550 -0.000 0.000 0.252 217 Y C 1.140 177.079 175.900 0.065 0.000 1.097 217 Y CA 0.034 58.178 58.100 0.073 0.000 1.250 217 Y CB -0.170 38.363 38.460 0.123 0.000 1.245 217 Y HN 0.601 nan 8.280 nan 0.000 0.522 218 A N 0.518 123.123 122.820 -0.359 0.000 2.535 218 A HA 0.257 4.576 4.320 -0.000 0.000 0.273 218 A C 0.305 177.828 177.584 -0.102 0.000 1.267 218 A CA -0.233 51.711 52.037 -0.155 0.000 0.940 218 A CB -1.115 17.770 19.000 -0.191 0.000 1.101 218 A HN 0.513 nan 8.150 nan 0.000 0.521 219 N N 0.854 119.508 118.700 -0.077 0.000 2.696 219 N HA -0.207 4.533 4.740 -0.000 0.000 0.254 219 N C -0.362 175.130 175.510 -0.030 0.000 0.988 219 N CA 1.086 54.118 53.050 -0.029 0.000 0.775 219 N CB -0.822 37.662 38.487 -0.004 0.000 0.933 219 N HN 0.477 nan 8.380 nan 0.000 0.539 220 N N 0.731 119.398 118.700 -0.055 0.000 2.685 220 N HA 0.278 5.018 4.740 -0.000 0.000 0.252 220 N C -0.915 174.576 175.510 -0.030 0.000 1.261 220 N CA -0.484 52.545 53.050 -0.036 0.000 0.768 220 N CB 0.195 38.660 38.487 -0.035 0.000 1.304 220 N HN 0.265 nan 8.380 nan 0.000 0.536 221 I N 1.036 121.615 120.570 0.015 0.000 7.141 221 I HA -0.319 3.851 4.170 -0.000 0.000 0.126 221 I C -0.177 176.019 176.117 0.131 0.000 1.833 221 I CA -0.025 61.321 61.300 0.076 0.000 2.047 221 I CB -0.634 37.354 38.000 -0.020 0.000 3.597 221 I HN 0.372 nan 8.210 nan 0.000 0.172 222 L N 5.366 126.687 121.223 0.162 0.000 2.584 222 L HA 0.250 4.589 4.340 -0.000 0.000 0.272 222 L C 0.689 177.688 176.870 0.215 0.000 1.195 222 L CA 1.134 56.044 54.840 0.117 0.000 0.920 222 L CB 0.231 42.352 42.059 0.103 0.000 1.173 222 L HN 0.337 nan 8.230 nan 0.000 0.489 223 R N 2.509 123.096 120.500 0.144 0.000 2.854 223 R HA 0.724 5.064 4.340 -0.000 0.000 0.271 223 R C -0.499 175.838 176.300 0.062 0.000 0.994 223 R CA -0.458 55.738 56.100 0.160 0.000 0.945 223 R CB 2.079 32.464 30.300 0.142 0.000 1.194 223 R HN 0.738 nan 8.270 nan 0.000 0.476 224 T N -1.155 113.423 114.554 0.041 0.000 2.693 224 T HA 0.159 4.509 4.350 -0.000 0.000 0.278 224 T C 0.522 175.193 174.700 -0.047 0.000 0.994 224 T CA -0.418 61.661 62.100 -0.035 0.000 1.033 224 T CB 1.456 70.280 68.868 -0.074 0.000 1.342 224 T HN 0.570 nan 8.240 nan 0.000 0.538 225 Q N -0.183 119.549 119.800 -0.113 0.000 2.181 225 Q HA -0.085 4.254 4.340 -0.000 0.000 0.205 225 Q C 0.135 176.062 176.000 -0.121 0.000 0.980 225 Q CA 1.511 57.239 55.803 -0.125 0.000 0.862 225 Q CB -0.067 28.571 28.738 -0.167 0.000 0.905 225 Q HN 0.672 nan 8.270 nan 0.000 0.429 226 E N -0.961 119.141 120.200 -0.162 0.000 3.170 226 E HA -0.176 4.173 4.350 -0.000 0.000 0.284 226 E C -1.067 175.238 176.600 -0.492 0.000 0.967 226 E CA 1.009 57.322 56.400 -0.145 0.000 0.919 226 E CB -1.331 28.462 29.700 0.155 0.000 1.469 226 E HN 0.481 nan 8.360 nan 0.000 0.444 227 S N -2.874 112.348 115.700 -0.797 0.000 2.672 227 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 227 S C -0.115 174.014 174.600 -0.786 0.000 1.171 227 S CA -0.859 56.752 58.200 -0.981 0.000 0.817 227 S CB 1.309 64.377 63.200 -0.220 0.000 1.150 227 S HN 0.662 nan 8.310 nan 0.000 0.478 228 A N 0.655 123.284 122.820 -0.318 0.000 2.567 228 A HA 0.430 4.750 4.320 -0.000 0.000 0.240 228 A C 1.048 178.596 177.584 -0.059 0.000 1.053 228 A CA -0.020 51.992 52.037 -0.042 0.000 0.755 228 A CB -1.578 17.536 19.000 0.191 0.000 0.978 228 A HN 1.549 nan 8.150 nan 0.000 0.507 229 c N 1.986 120.555 118.600 -0.052 0.000 2.769 229 c HA 0.542 5.111 4.570 -0.000 0.000 0.296 229 c C 0.366 174.464 174.090 0.014 0.000 1.538 229 c CA -1.253 55.061 56.329 -0.026 0.000 2.178 229 c CB -0.167 42.322 42.510 -0.035 0.000 2.077 229 c HN 0.805 nan 8.230 nan 0.000 0.648 230 N N -0.560 118.149 118.700 0.016 0.000 2.454 230 N HA 0.388 5.127 4.740 -0.000 0.000 0.291 230 N C -1.703 173.932 175.510 0.209 0.000 1.079 230 N CA -0.171 52.898 53.050 0.031 0.000 0.893 230 N CB 1.754 39.997 38.487 -0.407 0.000 1.512 230 N HN 0.747 nan 8.380 nan 0.000 0.497 231 c N 2.405 121.188 118.600 0.305 0.000 2.355 231 c HA 0.680 5.249 4.570 -0.000 0.000 0.332 231 c C 0.506 174.707 174.090 0.186 0.000 1.255 231 c CA -0.806 55.637 56.329 0.191 0.000 1.792 231 c CB 0.043 42.565 42.510 0.019 0.000 2.300 231 c HN 0.701 nan 8.230 nan 0.000 0.515 232 I N 1.788 122.387 120.570 0.048 0.000 2.534 232 I HA 0.578 4.748 4.170 -0.000 0.000 0.288 232 I C 0.795 176.639 176.117 -0.455 0.000 1.077 232 I CA 0.517 61.658 61.300 -0.265 0.000 1.051 232 I CB 1.330 39.251 38.000 -0.131 0.000 1.234 232 I HN 0.971 nan 8.210 nan 0.000 0.425 233 G N 4.747 112.986 108.800 -0.935 0.000 2.321 233 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.287 233 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.287 233 G C 1.038 175.301 174.900 -1.061 0.000 1.018 233 G CA 0.567 45.188 45.100 -0.797 0.000 0.855 233 G HN 2.059 nan 8.290 nan 0.000 0.507 234 G N -1.567 106.606 108.800 -1.046 0.000 2.176 234 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 234 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 234 G C 0.083 174.466 174.900 -0.861 0.000 0.979 234 G CA 0.365 44.533 45.100 -1.553 0.000 0.641 234 G HN 1.064 nan 8.290 nan 0.000 0.530 235 N N 0.581 118.948 118.700 -0.556 0.000 2.485 235 N HA 0.427 5.167 4.740 -0.000 0.000 0.243 235 N C -0.016 175.291 175.510 -0.338 0.000 0.987 235 N CA 0.010 52.791 53.050 -0.447 0.000 0.940 235 N CB 1.069 39.320 38.487 -0.392 0.000 1.122 235 N HN 0.240 nan 8.380 nan 0.000 0.509 236 c N 2.701 121.103 118.600 -0.330 0.000 2.435 236 c HA 0.376 4.946 4.570 -0.000 0.000 0.375 236 c C 0.168 174.074 174.090 -0.306 0.000 1.281 236 c CA -0.659 55.561 56.329 -0.182 0.000 1.963 236 c CB -1.421 41.017 42.510 -0.120 0.000 2.490 236 c HN 0.525 nan 8.230 nan 0.000 0.557 237 Y N 2.501 122.765 120.300 -0.059 0.000 2.341 237 Y HA 0.664 5.213 4.550 -0.000 0.000 0.337 237 Y C -0.006 175.909 175.900 0.026 0.000 1.014 237 Y CA -0.681 57.402 58.100 -0.028 0.000 1.111 237 Y CB 1.151 39.566 38.460 -0.074 0.000 1.194 237 Y HN 0.549 nan 8.280 nan 0.000 0.462 238 L N 4.980 126.325 121.223 0.203 0.000 2.438 238 L HA 0.493 4.832 4.340 -0.000 0.000 0.270 238 L C -1.010 175.796 176.870 -0.107 0.000 0.972 238 L CA -0.822 54.048 54.840 0.049 0.000 0.831 238 L CB 1.680 43.694 42.059 -0.076 0.000 1.273 238 L HN 0.691 nan 8.230 nan 0.000 0.405 239 M N 6.476 125.875 119.600 -0.335 0.000 2.217 239 M HA 0.427 4.907 4.480 -0.000 0.000 0.354 239 M C -0.957 175.102 176.300 -0.403 0.000 1.225 239 M CA -0.167 54.645 55.300 -0.813 0.000 1.137 239 M CB 0.466 32.605 32.600 -0.768 0.000 1.576 239 M HN 0.703 nan 8.290 nan 0.000 0.461 240 I N 1.324 121.677 120.570 -0.361 0.000 2.730 240 I HA 0.672 4.842 4.170 -0.000 0.000 0.298 240 I C -0.850 175.249 176.117 -0.030 0.000 1.089 240 I CA -0.568 60.651 61.300 -0.134 0.000 1.041 240 I CB 2.459 40.423 38.000 -0.061 0.000 1.235 240 I HN 0.548 nan 8.210 nan 0.000 0.423 241 T N 2.222 116.799 114.554 0.039 0.000 2.906 241 T HA 0.486 4.836 4.350 -0.000 0.000 0.295 241 T C -1.806 172.901 174.700 0.012 0.000 1.075 241 T CA -0.232 61.912 62.100 0.074 0.000 1.005 241 T CB 1.751 70.612 68.868 -0.012 0.000 1.136 241 T HN 0.825 nan 8.240 nan 0.000 0.498 242 D N 0.134 120.476 120.400 -0.097 0.000 2.947 242 D HA 0.674 5.314 4.640 -0.000 0.000 0.224 242 D C -0.326 175.845 176.300 -0.215 0.000 1.230 242 D CA 0.487 54.297 54.000 -0.316 0.000 0.871 242 D CB 1.836 42.021 40.800 -1.026 0.000 1.671 242 D HN 1.034 nan 8.370 nan 0.000 0.507 243 G N 0.682 109.394 108.800 -0.147 0.000 2.368 243 G HA2 0.307 4.267 3.960 -0.000 0.000 0.302 243 G HA3 0.307 4.267 3.960 -0.000 0.000 0.302 243 G C -1.042 173.826 174.900 -0.054 0.000 1.329 243 G CA -0.294 44.750 45.100 -0.093 0.000 0.935 243 G HN 0.427 nan 8.290 nan 0.000 0.590 244 S N -0.753 114.938 115.700 -0.015 0.000 2.585 244 S HA 0.542 5.012 4.470 -0.000 0.000 0.273 244 S C 1.745 176.384 174.600 0.065 0.000 1.339 244 S CA 0.914 59.124 58.200 0.016 0.000 1.028 244 S CB 1.056 64.271 63.200 0.025 0.000 0.906 244 S HN 2.022 nan 8.310 nan 0.000 0.528 245 A N 2.813 125.670 122.820 0.062 0.000 2.119 245 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 245 A C 1.508 179.128 177.584 0.059 0.000 1.153 245 A CA 1.127 53.226 52.037 0.103 0.000 0.692 245 A CB -0.221 18.805 19.000 0.044 0.000 0.799 245 A HN 0.737 nan 8.150 nan 0.000 0.458 246 S N -1.591 114.111 115.700 0.003 0.000 2.819 246 S HA 0.499 4.968 4.470 -0.000 0.000 0.249 246 S C 0.605 175.121 174.600 -0.140 0.000 1.030 246 S CA 0.038 58.175 58.200 -0.106 0.000 1.052 246 S CB 0.688 63.840 63.200 -0.080 0.000 1.017 246 S HN 0.788 nan 8.310 nan 0.000 0.576 247 G N 1.121 109.910 108.800 -0.018 0.000 3.003 247 G HA2 0.529 4.489 3.960 -0.000 0.000 0.243 247 G HA3 0.529 4.489 3.960 -0.000 0.000 0.243 247 G C -1.262 173.801 174.900 0.271 0.000 1.176 247 G CA -0.742 44.407 45.100 0.082 0.000 0.812 247 G HN 0.133 nan 8.290 nan 0.000 0.584 248 I N 1.882 122.595 120.570 0.239 0.000 2.517 248 I HA 0.285 4.454 4.170 -0.000 0.000 0.285 248 I C 0.037 176.176 176.117 0.036 0.000 1.106 248 I CA 0.396 61.816 61.300 0.199 0.000 1.402 248 I CB 0.512 38.593 38.000 0.135 0.000 1.399 248 I HN 0.110 nan 8.210 nan 0.000 0.535 249 S N 5.546 121.170 115.700 -0.126 0.000 2.112 249 S HA 0.133 4.603 4.470 -0.000 0.000 0.151 249 S C 0.193 174.717 174.600 -0.127 0.000 1.723 249 S CA -0.622 57.415 58.200 -0.273 0.000 1.263 249 S CB 0.048 62.815 63.200 -0.723 0.000 1.194 249 S HN 0.589 nan 8.310 nan 0.000 0.419 250 E N 2.230 122.452 120.200 0.036 0.000 2.292 250 E HA 0.100 4.449 4.350 -0.000 0.000 0.265 250 E C 0.614 177.323 176.600 0.181 0.000 1.093 250 E CA -0.305 56.163 56.400 0.113 0.000 0.922 250 E CB 0.224 30.013 29.700 0.149 0.000 1.001 250 E HN 0.723 nan 8.360 nan 0.000 0.444 251 C N 3.917 123.284 119.300 0.112 0.000 2.563 251 C HA 0.620 5.080 4.460 -0.000 0.000 0.358 251 C C 0.190 175.220 174.990 0.066 0.000 1.336 251 C CA -0.677 58.392 59.018 0.085 0.000 2.454 251 C CB 0.417 28.137 27.740 -0.034 0.000 2.448 251 C HN 0.872 nan 8.230 nan 0.000 0.670 252 R N -0.048 120.421 120.500 -0.052 0.000 2.836 252 R HA 0.696 5.036 4.340 -0.000 0.000 0.269 252 R C -1.676 174.442 176.300 -0.304 0.000 1.010 252 R CA -0.457 55.577 56.100 -0.111 0.000 0.930 252 R CB 1.678 31.858 30.300 -0.199 0.000 1.218 252 R HN 0.752 nan 8.270 nan 0.000 0.473 253 F N 1.422 121.271 119.950 -0.169 0.000 2.508 253 F HA 0.493 5.020 4.527 -0.000 0.000 0.325 253 F C -0.304 175.347 175.800 -0.248 0.000 1.090 253 F CA -0.643 57.267 58.000 -0.151 0.000 0.945 253 F CB 1.423 40.383 39.000 -0.067 0.000 1.156 253 F HN 0.026 nan 8.300 nan 0.000 0.463 254 L N 3.132 124.298 121.223 -0.094 0.000 2.317 254 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 254 L C -0.386 176.387 176.870 -0.160 0.000 1.024 254 L CA -0.935 53.773 54.840 -0.219 0.000 0.810 254 L CB 1.873 43.739 42.059 -0.323 0.000 1.240 254 L HN 0.510 nan 8.230 nan 0.000 0.427 255 K N 4.123 124.372 120.400 -0.251 0.000 2.293 255 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 255 K C -1.204 175.175 176.600 -0.369 0.000 1.010 255 K CA -0.411 55.601 56.287 -0.459 0.000 0.875 255 K CB 0.947 33.171 32.500 -0.460 0.000 1.106 255 K HN 0.515 nan 8.250 nan 0.000 0.450 256 I N 4.174 124.510 120.570 -0.390 0.000 2.436 256 I HA 0.397 4.566 4.170 -0.000 0.000 0.289 256 I C -0.368 175.560 176.117 -0.314 0.000 1.010 256 I CA -0.895 60.236 61.300 -0.283 0.000 1.098 256 I CB 1.953 39.827 38.000 -0.210 0.000 1.266 256 I HN 0.503 nan 8.210 nan 0.000 0.434 257 R N 5.098 125.422 120.500 -0.294 0.000 2.476 257 R HA 0.330 4.670 4.340 -0.000 0.000 0.305 257 R C -0.411 175.670 176.300 -0.366 0.000 0.965 257 R CA -0.355 55.548 56.100 -0.329 0.000 0.867 257 R CB 0.969 31.090 30.300 -0.298 0.000 1.176 257 R HN 0.682 nan 8.270 nan 0.000 0.447 258 E N 2.552 122.449 120.200 -0.505 0.000 2.440 258 E HA -0.255 4.095 4.350 -0.000 0.000 0.246 258 E C 0.478 176.439 176.600 -1.066 0.000 1.165 258 E CA 1.036 56.812 56.400 -1.040 0.000 0.726 258 E CB -1.036 28.372 29.700 -0.488 0.000 1.271 258 E HN 1.145 nan 8.360 nan 0.000 0.397 259 G N -0.328 108.055 108.800 -0.694 0.000 2.148 259 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 259 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 259 G C 0.094 174.894 174.900 -0.167 0.000 0.981 259 G CA 0.512 45.440 45.100 -0.287 0.000 0.670 259 G HN 0.275 nan 8.290 nan 0.000 0.528 260 R N -0.609 119.773 120.500 -0.197 0.000 2.599 260 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 260 R C 0.184 176.410 176.300 -0.122 0.000 0.963 260 R CA -1.031 54.999 56.100 -0.118 0.000 0.883 260 R CB 1.510 31.752 30.300 -0.097 0.000 1.171 260 R HN 0.218 nan 8.270 nan 0.000 0.450 261 I N 4.721 125.246 120.570 -0.076 0.000 2.517 261 I HA 0.017 4.187 4.170 -0.000 0.000 0.285 261 I C 1.594 177.664 176.117 -0.077 0.000 1.106 261 I CA 0.402 61.652 61.300 -0.084 0.000 1.402 261 I CB 0.591 38.576 38.000 -0.024 0.000 1.399 261 I HN 0.694 nan 8.210 nan 0.000 0.535 262 I N 2.297 122.796 120.570 -0.119 0.000 4.288 262 I HA 0.399 4.569 4.170 -0.000 0.000 0.331 262 I C 0.416 176.480 176.117 -0.088 0.000 1.322 262 I CA -0.064 61.177 61.300 -0.099 0.000 1.149 262 I CB 0.287 38.213 38.000 -0.123 0.000 1.112 262 I HN 0.415 nan 8.210 nan 0.000 0.403 263 K N 1.858 122.188 120.400 -0.117 0.000 2.557 263 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 263 K C -1.368 175.132 176.600 -0.166 0.000 0.933 263 K CA -0.437 55.785 56.287 -0.110 0.000 0.820 263 K CB 2.487 34.929 32.500 -0.098 0.000 1.330 263 K HN 0.075 nan 8.250 nan 0.000 0.432 264 E N 3.623 123.701 120.200 -0.204 0.000 2.146 264 E HA 0.316 4.666 4.350 -0.000 0.000 0.282 264 E C -0.674 175.525 176.600 -0.668 0.000 0.989 264 E CA -0.416 55.720 56.400 -0.440 0.000 0.799 264 E CB 1.392 30.830 29.700 -0.436 0.000 1.088 264 E HN 0.342 nan 8.360 nan 0.000 0.397 265 I N 3.981 124.221 120.570 -0.550 0.000 2.339 265 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 265 I C -0.804 175.037 176.117 -0.460 0.000 0.994 265 I CA -0.754 60.311 61.300 -0.390 0.000 1.191 265 I CB 0.549 38.501 38.000 -0.079 0.000 1.343 265 I HN 0.376 nan 8.210 nan 0.000 0.458 266 F N 6.877 126.859 119.950 0.054 0.000 2.334 266 F HA 0.468 4.995 4.527 -0.000 0.000 0.367 266 F C -2.015 173.825 175.800 0.066 0.000 1.115 266 F CA -2.551 55.476 58.000 0.044 0.000 1.116 266 F CB -0.005 39.003 39.000 0.013 0.000 1.230 266 F HN 0.232 nan 8.300 nan 0.000 0.484 267 P HA 0.329 nan 4.420 nan 0.000 0.274 267 P C -0.146 177.241 177.300 0.145 0.000 1.246 267 P CA -0.400 62.808 63.100 0.180 0.000 0.795 267 P CB 0.878 32.709 31.700 0.217 0.000 1.006 268 T N -3.189 111.427 114.554 0.104 0.000 2.907 268 T HA 0.725 5.075 4.350 -0.000 0.000 0.290 268 T C 0.340 175.053 174.700 0.021 0.000 1.066 268 T CA -0.007 62.130 62.100 0.062 0.000 1.012 268 T CB 1.436 70.335 68.868 0.051 0.000 1.184 268 T HN 0.774 nan 8.240 nan 0.000 0.522 269 G N 1.095 109.882 108.800 -0.022 0.000 2.503 269 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.235 269 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.235 269 G C -0.318 174.541 174.900 -0.069 0.000 1.179 269 G CA -0.254 44.795 45.100 -0.085 0.000 0.944 269 G HN 0.895 nan 8.290 nan 0.000 0.580 270 R N 1.480 121.920 120.500 -0.101 0.000 2.441 270 R HA 0.328 4.668 4.340 -0.000 0.000 0.300 270 R C 1.346 177.647 176.300 0.001 0.000 1.284 270 R CA 0.820 56.881 56.100 -0.066 0.000 1.069 270 R CB -0.314 29.929 30.300 -0.096 0.000 1.087 270 R HN 1.295 nan 8.270 nan 0.000 0.519 271 V N 1.394 121.319 119.914 0.018 0.000 3.380 271 V HA 0.168 4.288 4.120 -0.000 0.000 0.307 271 V C 1.899 178.036 176.094 0.073 0.000 1.434 271 V CA -0.204 62.133 62.300 0.061 0.000 1.075 271 V CB 0.138 32.001 31.823 0.067 0.000 0.954 271 V HN 0.462 nan 8.190 nan 0.000 0.444 272 K N 1.276 121.707 120.400 0.053 0.000 2.015 272 K HA -0.214 4.106 4.320 -0.000 0.000 0.216 272 K C 0.665 177.402 176.600 0.228 0.000 1.052 272 K CA 2.276 58.606 56.287 0.070 0.000 0.937 272 K CB -0.136 32.323 32.500 -0.068 0.000 0.719 272 K HN 0.794 nan 8.250 nan 0.000 0.446 273 H N -1.174 117.985 119.070 0.149 0.000 3.149 273 H HA 0.240 4.796 4.556 -0.000 0.000 0.334 273 H C -1.889 173.508 175.328 0.115 0.000 1.000 273 H CA -0.667 55.482 56.048 0.169 0.000 1.415 273 H CB 1.770 31.687 29.762 0.257 0.000 1.819 273 H HN 0.022 nan 8.280 nan 0.000 0.486 274 T N 4.909 119.553 114.554 0.149 0.000 3.071 274 T HA 0.309 4.659 4.350 -0.000 0.000 0.311 274 T C -1.269 173.468 174.700 0.061 0.000 1.042 274 T CA -0.962 61.231 62.100 0.156 0.000 1.028 274 T CB 1.590 70.525 68.868 0.113 0.000 1.068 274 T HN 0.729 nan 8.240 nan 0.000 0.451 275 E N 1.273 121.536 120.200 0.105 0.000 2.392 275 E HA 0.526 4.876 4.350 -0.000 0.000 0.279 275 E C -1.192 175.428 176.600 0.033 0.000 0.964 275 E CA -1.178 55.253 56.400 0.052 0.000 0.777 275 E CB 1.403 31.154 29.700 0.087 0.000 1.249 275 E HN 0.568 nan 8.360 nan 0.000 0.449 276 E N -0.128 120.073 120.200 0.001 0.000 2.271 276 E HA -0.181 4.169 4.350 -0.000 0.000 0.223 276 E C -0.832 175.757 176.600 -0.019 0.000 1.223 276 E CA 0.461 56.846 56.400 -0.025 0.000 0.704 276 E CB -2.128 27.533 29.700 -0.065 0.000 1.194 276 E HN 0.496 nan 8.360 nan 0.000 0.375 277 c N 1.204 119.795 118.600 -0.015 0.000 2.632 277 c HA 0.152 4.722 4.570 -0.000 0.000 0.415 277 c C 1.274 175.397 174.090 0.055 0.000 1.332 277 c CA -0.044 56.302 56.329 0.029 0.000 1.874 277 c CB 0.048 42.587 42.510 0.049 0.000 2.596 277 c HN 0.302 nan 8.230 nan 0.000 0.590 278 T N 3.887 118.510 114.554 0.114 0.000 2.762 278 T HA 0.289 4.639 4.350 -0.000 0.000 0.303 278 T C -0.013 174.826 174.700 0.231 0.000 0.977 278 T CA -0.196 62.008 62.100 0.175 0.000 0.961 278 T CB -0.063 68.955 68.868 0.250 0.000 0.944 278 T HN 0.775 nan 8.240 nan 0.000 0.481 279 c N 2.958 121.636 118.600 0.131 0.000 2.397 279 c HA 0.985 5.555 4.570 -0.000 0.000 0.343 279 c C 1.102 175.187 174.090 -0.009 0.000 1.188 279 c CA -0.562 55.821 56.329 0.090 0.000 1.992 279 c CB 0.889 43.432 42.510 0.054 0.000 2.358 279 c HN 1.057 nan 8.230 nan 0.000 0.518 280 G N 0.214 108.997 108.800 -0.028 0.000 2.695 280 G HA2 0.660 4.620 3.960 -0.000 0.000 0.290 280 G HA3 0.660 4.620 3.960 -0.000 0.000 0.290 280 G C -1.528 173.302 174.900 -0.117 0.000 1.410 280 G CA -0.455 44.634 45.100 -0.019 0.000 0.844 280 G HN 0.446 nan 8.290 nan 0.000 0.478 281 F N 1.543 121.488 119.950 -0.009 0.000 2.438 281 F HA 0.442 4.969 4.527 -0.000 0.000 0.360 281 F C 1.536 177.017 175.800 -0.532 0.000 1.118 281 F CA 0.132 58.020 58.000 -0.187 0.000 1.164 281 F CB 1.722 40.666 39.000 -0.093 0.000 1.131 281 F HN 0.561 nan 8.300 nan 0.000 0.527 282 A N 2.531 124.989 122.820 -0.603 0.000 2.014 282 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 282 A C 0.992 178.463 177.584 -0.188 0.000 1.163 282 A CA 1.352 52.990 52.037 -0.665 0.000 0.652 282 A CB -0.257 18.495 19.000 -0.413 0.000 0.808 282 A HN 0.720 nan 8.150 nan 0.000 0.449 283 S N -3.413 112.255 115.700 -0.053 0.000 2.671 283 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 283 S C 0.093 174.693 174.600 -0.001 0.000 1.166 283 S CA -0.138 58.051 58.200 -0.019 0.000 0.868 283 S CB -0.084 63.099 63.200 -0.028 0.000 1.190 283 S HN 0.023 nan 8.310 nan 0.000 0.494 284 N N 0.892 119.564 118.700 -0.046 0.000 2.381 284 N HA 0.013 4.753 4.740 -0.000 0.000 0.182 284 N C 1.673 177.173 175.510 -0.016 0.000 1.025 284 N CA 1.640 54.649 53.050 -0.068 0.000 0.888 284 N CB -0.501 37.954 38.487 -0.053 0.000 0.965 284 N HN 0.794 nan 8.380 nan 0.000 0.438 285 K N -0.235 120.161 120.400 -0.007 0.000 2.323 285 K HA 0.148 4.468 4.320 -0.000 0.000 0.197 285 K C 0.693 177.274 176.600 -0.031 0.000 1.043 285 K CA 0.617 56.895 56.287 -0.015 0.000 0.997 285 K CB 0.035 32.522 32.500 -0.023 0.000 0.807 285 K HN 0.111 nan 8.250 nan 0.000 0.497 286 T N 0.741 115.290 114.554 -0.009 0.000 2.881 286 T HA 0.548 4.898 4.350 -0.000 0.000 0.291 286 T C -0.649 174.004 174.700 -0.078 0.000 0.990 286 T CA -0.411 61.647 62.100 -0.070 0.000 0.976 286 T CB 1.220 70.042 68.868 -0.078 0.000 0.970 286 T HN 0.273 nan 8.240 nan 0.000 0.438 287 I N 2.985 123.420 120.570 -0.225 0.000 2.428 287 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 287 I C 0.489 176.481 176.117 -0.208 0.000 1.019 287 I CA -0.356 60.743 61.300 -0.334 0.000 1.351 287 I CB 0.994 38.672 38.000 -0.537 0.000 1.412 287 I HN 0.550 nan 8.210 nan 0.000 0.513 288 E N 4.928 125.094 120.200 -0.056 0.000 2.256 288 E HA 0.574 4.923 4.350 -0.000 0.000 0.267 288 E C -1.549 175.096 176.600 0.074 0.000 0.892 288 E CA -0.721 55.676 56.400 -0.004 0.000 0.775 288 E CB 2.265 32.114 29.700 0.249 0.000 1.207 288 E HN 0.498 nan 8.360 nan 0.000 0.420 289 c N 1.640 120.081 118.600 -0.265 0.000 2.698 289 c HA 0.778 5.348 4.570 -0.000 0.000 0.309 289 c C -0.327 173.519 174.090 -0.408 0.000 1.186 289 c CA -0.757 55.514 56.329 -0.096 0.000 1.474 289 c CB 1.048 43.593 42.510 0.059 0.000 2.020 289 c HN 0.795 nan 8.230 nan 0.000 0.474 290 A N 1.785 124.483 122.820 -0.203 0.000 2.267 290 A HA 0.739 5.059 4.320 -0.000 0.000 0.315 290 A C -0.145 177.440 177.584 0.002 0.000 1.297 290 A CA -0.209 51.717 52.037 -0.184 0.000 0.865 290 A CB -0.051 18.799 19.000 -0.251 0.000 1.165 290 A HN 0.995 nan 8.150 nan 0.000 0.513 291 c N 0.813 119.430 118.600 0.027 0.000 2.711 291 c HA 0.813 5.383 4.570 -0.000 0.000 0.410 291 c C 0.502 174.623 174.090 0.050 0.000 1.553 291 c CA -0.881 55.476 56.329 0.047 0.000 1.759 291 c CB 1.107 43.656 42.510 0.066 0.000 2.077 291 c HN 0.905 nan 8.230 nan 0.000 0.483 292 R N 1.050 121.584 120.500 0.058 0.000 2.437 292 R HA 0.396 4.736 4.340 -0.000 0.000 0.310 292 R C -1.661 174.701 176.300 0.103 0.000 0.955 292 R CA -0.075 56.054 56.100 0.047 0.000 0.851 292 R CB 0.850 31.162 30.300 0.020 0.000 1.161 292 R HN 0.838 nan 8.270 nan 0.000 0.446 293 D N 2.923 123.338 120.400 0.025 0.000 2.349 293 D HA 0.095 4.735 4.640 -0.000 0.000 0.232 293 D C -0.143 175.983 176.300 -0.289 0.000 1.071 293 D CA -0.283 53.658 54.000 -0.098 0.000 0.832 293 D CB 1.540 42.320 40.800 -0.032 0.000 1.086 293 D HN 0.591 nan 8.370 nan 0.000 0.504 294 N N 1.411 119.751 118.700 -0.600 0.000 2.336 294 N HA 0.035 4.775 4.740 -0.000 0.000 0.189 294 N C 0.604 175.836 175.510 -0.463 0.000 1.113 294 N CA 0.355 53.170 53.050 -0.391 0.000 0.858 294 N CB 0.547 38.940 38.487 -0.156 0.000 0.970 294 N HN 0.158 nan 8.380 nan 0.000 0.471 295 S N -1.505 113.775 115.700 -0.700 0.000 2.807 295 S HA 0.176 4.646 4.470 -0.000 0.000 0.247 295 S C 0.653 174.911 174.600 -0.570 0.000 1.078 295 S CA 0.037 57.793 58.200 -0.740 0.000 0.867 295 S CB 0.025 62.452 63.200 -1.289 0.000 0.797 295 S HN 0.267 nan 8.310 nan 0.000 0.515 296 Y N 1.344 121.541 120.300 -0.173 0.000 2.558 296 Y HA 0.458 5.008 4.550 -0.000 0.000 0.273 296 Y C 1.075 176.907 175.900 -0.113 0.000 1.100 296 Y CA 0.130 58.164 58.100 -0.110 0.000 1.276 296 Y CB 0.413 38.829 38.460 -0.074 0.000 1.196 296 Y HN 0.188 nan 8.280 nan 0.000 0.527 297 T N -1.176 113.382 114.554 0.007 0.000 2.889 297 T HA 0.641 4.990 4.350 -0.000 0.000 0.315 297 T C -0.038 174.602 174.700 -0.100 0.000 1.291 297 T CA -0.120 61.945 62.100 -0.059 0.000 1.028 297 T CB 1.465 70.302 68.868 -0.053 0.000 1.235 297 T HN 0.011 nan 8.240 nan 0.000 0.491 298 A N 2.551 125.277 122.820 -0.157 0.000 2.275 298 A HA 0.368 4.688 4.320 -0.000 0.000 0.212 298 A C 0.680 178.185 177.584 -0.131 0.000 1.201 298 A CA 0.099 52.052 52.037 -0.140 0.000 0.843 298 A CB -0.234 18.683 19.000 -0.138 0.000 0.873 298 A HN 0.667 nan 8.150 nan 0.000 0.492 299 K N 1.099 121.404 120.400 -0.160 0.000 2.218 299 K HA 0.293 4.613 4.320 -0.000 0.000 0.276 299 K C -0.220 176.375 176.600 -0.009 0.000 1.022 299 K CA -0.365 55.884 56.287 -0.063 0.000 0.946 299 K CB 0.813 33.270 32.500 -0.072 0.000 1.000 299 K HN 0.288 nan 8.250 nan 0.000 0.468 300 R N 3.282 123.794 120.500 0.021 0.000 2.401 300 R HA 0.110 4.450 4.340 -0.000 0.000 0.299 300 R C -2.309 174.058 176.300 0.112 0.000 1.064 300 R CA -1.822 54.310 56.100 0.053 0.000 1.000 300 R CB 0.091 30.420 30.300 0.048 0.000 0.973 300 R HN 0.344 nan 8.270 nan 0.000 0.438 301 P HA -0.085 nan 4.420 nan 0.000 0.265 301 P C -0.978 176.474 177.300 0.255 0.000 1.193 301 P CA 0.454 63.655 63.100 0.169 0.000 0.765 301 P CB 0.282 32.068 31.700 0.144 0.000 0.823 302 F N 4.345 124.421 119.950 0.210 0.000 2.434 302 F HA 0.330 4.857 4.527 -0.000 0.000 0.355 302 F C -0.688 175.359 175.800 0.412 0.000 1.115 302 F CA -0.833 57.317 58.000 0.251 0.000 1.010 302 F CB 0.924 40.076 39.000 0.252 0.000 1.234 302 F HN -0.040 nan 8.300 nan 0.000 0.439 303 V N 5.871 125.796 119.914 0.019 0.000 2.498 303 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 303 V C -0.357 175.731 176.094 -0.011 0.000 1.048 303 V CA -0.641 61.741 62.300 0.137 0.000 0.967 303 V CB 1.243 33.151 31.823 0.142 0.000 0.988 303 V HN 0.587 nan 8.190 nan 0.000 0.473 304 K N 5.061 125.554 120.400 0.155 0.000 2.483 304 K HA 0.571 4.891 4.320 -0.000 0.000 0.256 304 K C -1.151 175.411 176.600 -0.062 0.000 0.961 304 K CA -0.468 55.808 56.287 -0.019 0.000 0.873 304 K CB 2.101 34.534 32.500 -0.112 0.000 1.107 304 K HN 0.539 nan 8.250 nan 0.000 0.432 305 L N 3.231 124.324 121.223 -0.216 0.000 2.296 305 L HA 0.328 4.668 4.340 -0.000 0.000 0.286 305 L C -0.572 176.139 176.870 -0.265 0.000 1.023 305 L CA -0.705 53.942 54.840 -0.323 0.000 0.812 305 L CB 1.042 42.733 42.059 -0.615 0.000 1.223 305 L HN 0.596 nan 8.230 nan 0.000 0.421 306 N N 3.775 122.359 118.700 -0.192 0.000 2.406 306 N HA 0.056 4.796 4.740 -0.000 0.000 0.251 306 N C 0.629 176.015 175.510 -0.207 0.000 1.069 306 N CA -0.230 52.731 53.050 -0.150 0.000 0.947 306 N CB 1.809 40.253 38.487 -0.072 0.000 1.111 306 N HN 0.563 nan 8.380 nan 0.000 0.497 307 V N 1.155 120.924 119.914 -0.242 0.000 3.573 307 V HA 0.127 4.247 4.120 -0.000 0.000 0.270 307 V C 1.300 177.362 176.094 -0.054 0.000 1.221 307 V CA 0.952 63.082 62.300 -0.284 0.000 1.163 307 V CB -0.447 31.162 31.823 -0.357 0.000 0.847 307 V HN 0.531 nan 8.190 nan 0.000 0.468 308 E N 1.553 121.730 120.200 -0.039 0.000 2.166 308 E HA -0.030 4.319 4.350 -0.000 0.000 0.192 308 E C 2.147 178.750 176.600 0.006 0.000 0.967 308 E CA 1.342 57.741 56.400 -0.001 0.000 0.840 308 E CB 0.132 29.830 29.700 -0.003 0.000 0.795 308 E HN 0.843 nan 8.360 nan 0.000 0.470 309 T N -2.328 112.222 114.554 -0.007 0.000 3.023 309 T HA 0.045 4.395 4.350 -0.000 0.000 0.253 309 T C 0.003 174.706 174.700 0.006 0.000 1.038 309 T CA -0.136 61.965 62.100 0.003 0.000 0.962 309 T CB 0.225 69.096 68.868 0.003 0.000 1.018 309 T HN -0.141 nan 8.240 nan 0.000 0.521 310 D N 2.407 122.803 120.400 -0.006 0.000 2.705 310 D HA -0.113 4.527 4.640 -0.000 0.000 0.240 310 D C -0.189 176.101 176.300 -0.017 0.000 1.137 310 D CA 1.489 55.493 54.000 0.007 0.000 0.677 310 D CB -1.750 39.088 40.800 0.063 0.000 1.049 310 D HN 0.813 nan 8.370 nan 0.000 0.427 311 T N -2.779 111.748 114.554 -0.045 0.000 2.861 311 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 311 T C -0.308 174.363 174.700 -0.048 0.000 1.003 311 T CA -0.497 61.592 62.100 -0.018 0.000 0.977 311 T CB 2.715 71.590 68.868 0.011 0.000 0.996 311 T HN 0.344 nan 8.240 nan 0.000 0.448 312 A N 2.035 124.849 122.820 -0.010 0.000 2.386 312 A HA 0.833 5.153 4.320 -0.000 0.000 0.311 312 A C -0.565 177.075 177.584 0.094 0.000 1.068 312 A CA -0.796 51.234 52.037 -0.011 0.000 0.743 312 A CB 1.613 20.571 19.000 -0.069 0.000 1.258 312 A HN 0.952 nan 8.150 nan 0.000 0.429 313 E N 1.188 121.491 120.200 0.172 0.000 2.343 313 E HA 0.744 5.094 4.350 -0.000 0.000 0.270 313 E C -1.676 175.119 176.600 0.324 0.000 0.895 313 E CA -0.565 55.972 56.400 0.230 0.000 0.767 313 E CB 1.753 31.659 29.700 0.344 0.000 1.248 313 E HN 0.606 nan 8.360 nan 0.000 0.440 314 I N 3.311 123.959 120.570 0.131 0.000 2.571 314 I HA 0.494 4.663 4.170 -0.000 0.000 0.289 314 I C -0.616 175.406 176.117 -0.159 0.000 1.115 314 I CA -0.813 60.574 61.300 0.145 0.000 1.045 314 I CB 1.609 39.697 38.000 0.147 0.000 1.238 314 I HN 0.325 nan 8.210 nan 0.000 0.424 315 R N 5.473 125.836 120.500 -0.228 0.000 2.774 315 R HA 0.619 4.959 4.340 -0.000 0.000 0.272 315 R C -1.020 175.255 176.300 -0.042 0.000 1.000 315 R CA -1.107 54.735 56.100 -0.430 0.000 0.906 315 R CB 2.230 31.817 30.300 -1.189 0.000 1.227 315 R HN 0.484 nan 8.270 nan 0.000 0.468 316 L N 1.795 122.995 121.223 -0.040 0.000 2.483 316 L HA 0.186 4.525 4.340 -0.000 0.000 0.275 316 L C 0.804 177.750 176.870 0.127 0.000 1.220 316 L CA 0.305 55.178 54.840 0.055 0.000 0.833 316 L CB 0.151 42.207 42.059 -0.006 0.000 1.102 316 L HN 0.354 nan 8.230 nan 0.000 0.490 317 M N 1.861 121.536 119.600 0.125 0.000 2.184 317 M HA 0.019 4.499 4.480 -0.000 0.000 0.351 317 M C 0.862 177.176 176.300 0.023 0.000 1.395 317 M CA -0.095 55.235 55.300 0.051 0.000 1.117 317 M CB 0.891 33.477 32.600 -0.025 0.000 1.708 317 M HN 0.758 nan 8.290 nan 0.000 0.468 318 c N 2.725 121.330 118.600 0.008 0.000 2.500 318 c HA -0.001 4.569 4.570 -0.000 0.000 0.273 318 c C 1.597 175.696 174.090 0.014 0.000 1.428 318 c CA 0.406 56.746 56.329 0.018 0.000 1.766 318 c CB -0.616 41.903 42.510 0.014 0.000 1.817 318 c HN 0.885 nan 8.230 nan 0.000 0.543 319 T N 0.895 115.420 114.554 -0.049 0.000 2.932 319 T HA 0.003 4.353 4.350 -0.000 0.000 0.312 319 T C 1.198 175.822 174.700 -0.126 0.000 1.071 319 T CA 0.690 62.722 62.100 -0.115 0.000 1.128 319 T CB 0.581 69.317 68.868 -0.221 0.000 0.984 319 T HN 0.773 nan 8.240 nan 0.000 0.549 320 E N 1.609 121.661 120.200 -0.247 0.000 2.427 320 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 320 E C 0.436 176.461 176.600 -0.959 0.000 1.028 320 E CA 0.424 56.512 56.400 -0.519 0.000 0.864 320 E CB -0.066 29.453 29.700 -0.301 0.000 0.813 320 E HN 0.466 nan 8.360 nan 0.000 0.514 321 T N 2.479 116.668 114.554 -0.608 0.000 3.688 321 T HA 0.097 4.447 4.350 -0.000 0.000 0.307 321 T C -0.974 173.419 174.700 -0.512 0.000 1.382 321 T CA -0.460 61.296 62.100 -0.574 0.000 1.136 321 T CB -0.634 67.954 68.868 -0.468 0.000 1.207 321 T HN 0.087 nan 8.240 nan 0.000 0.854 322 Y N 1.611 121.783 120.300 -0.215 0.000 2.632 322 Y HA 0.112 4.662 4.550 -0.000 0.000 0.329 322 Y C 1.241 177.012 175.900 -0.216 0.000 1.174 322 Y CA -1.172 56.816 58.100 -0.187 0.000 1.469 322 Y CB 0.019 38.405 38.460 -0.124 0.000 1.242 322 Y HN 0.456 nan 8.280 nan 0.000 0.540 323 L N 0.999 122.191 121.223 -0.052 0.000 2.513 323 L HA 0.109 4.449 4.340 -0.000 0.000 0.222 323 L C 0.705 177.554 176.870 -0.036 0.000 1.096 323 L CA 0.124 54.897 54.840 -0.111 0.000 0.857 323 L CB 0.061 42.037 42.059 -0.137 0.000 1.026 323 L HN 0.560 nan 8.230 nan 0.000 0.469 324 D N 0.001 120.395 120.400 -0.010 0.000 2.377 324 D HA 0.212 4.851 4.640 -0.000 0.000 0.245 324 D C -0.412 175.879 176.300 -0.014 0.000 1.196 324 D CA 0.427 54.420 54.000 -0.012 0.000 0.962 324 D CB 1.209 41.994 40.800 -0.024 0.000 1.127 324 D HN -0.192 nan 8.370 nan 0.000 0.471 325 T N 2.147 116.687 114.554 -0.023 0.000 3.011 325 T HA 0.432 4.782 4.350 -0.000 0.000 0.303 325 T C -2.534 172.136 174.700 -0.050 0.000 0.997 325 T CA -1.039 61.040 62.100 -0.034 0.000 1.007 325 T CB 2.038 70.883 68.868 -0.039 0.000 1.017 325 T HN 0.185 nan 8.240 nan 0.000 0.443 326 P HA 0.522 nan 4.420 nan 0.000 0.274 326 P C -0.552 176.728 177.300 -0.034 0.000 1.256 326 P CA -0.676 62.397 63.100 -0.045 0.000 0.795 326 P CB 0.626 32.297 31.700 -0.049 0.000 1.038 327 R N -0.938 119.553 120.500 -0.015 0.000 2.734 327 R HA 0.675 5.015 4.340 -0.000 0.000 0.271 327 R C -2.998 173.319 176.300 0.027 0.000 1.021 327 R CA -1.968 54.136 56.100 0.008 0.000 0.893 327 R CB 0.431 30.770 30.300 0.064 0.000 1.244 327 R HN 0.164 nan 8.270 nan 0.000 0.464 328 P HA 0.200 nan 4.420 nan 0.000 0.312 328 P C -0.912 176.460 177.300 0.120 0.000 1.308 328 P CA -0.394 62.743 63.100 0.063 0.000 0.743 328 P CB 0.229 31.953 31.700 0.039 0.000 1.364 329 D N -0.113 120.341 120.400 0.090 0.000 2.400 329 D HA 0.067 4.707 4.640 -0.000 0.000 0.238 329 D C -0.055 176.296 176.300 0.085 0.000 1.157 329 D CA 0.441 54.479 54.000 0.063 0.000 0.889 329 D CB -0.238 40.580 40.800 0.030 0.000 1.199 329 D HN 0.217 nan 8.370 nan 0.000 0.436 330 D N 0.040 120.392 120.400 -0.080 0.000 2.455 330 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 330 D C 1.579 177.756 176.300 -0.205 0.000 1.138 330 D CA 0.689 54.484 54.000 -0.343 0.000 0.877 330 D CB 0.786 41.396 40.800 -0.316 0.000 1.187 330 D HN 0.592 nan 8.370 nan 0.000 0.451 331 G N 1.635 110.263 108.800 -0.286 0.000 2.189 331 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 331 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 331 G C 1.025 175.988 174.900 0.105 0.000 0.975 331 G CA 0.958 46.039 45.100 -0.032 0.000 0.644 331 G HN 0.606 nan 8.290 nan 0.000 0.537 332 S N -0.770 115.040 115.700 0.183 0.000 2.575 332 S HA 0.431 4.901 4.470 -0.000 0.000 0.215 332 S C 0.953 175.612 174.600 0.098 0.000 0.966 332 S CA 0.025 58.296 58.200 0.119 0.000 0.911 332 S CB 0.122 63.380 63.200 0.097 0.000 0.780 332 S HN 0.498 nan 8.310 nan 0.000 0.514 333 I N 4.143 124.794 120.570 0.135 0.000 2.322 333 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 333 I C 0.688 176.819 176.117 0.024 0.000 1.060 333 I CA -0.376 60.919 61.300 -0.009 0.000 1.309 333 I CB 0.766 38.642 38.000 -0.208 0.000 1.415 333 I HN 0.255 nan 8.210 nan 0.000 0.492 334 T N 2.673 117.228 114.554 0.002 0.000 2.882 334 T HA 0.742 5.092 4.350 -0.000 0.000 0.287 334 T C 0.425 175.119 174.700 -0.009 0.000 1.014 334 T CA 0.023 62.125 62.100 0.004 0.000 1.049 334 T CB 1.828 70.695 68.868 -0.002 0.000 1.001 334 T HN 1.028 nan 8.240 nan 0.000 0.525 335 G N 1.941 110.738 108.800 -0.006 0.000 2.483 335 G HA2 0.172 4.131 3.960 -0.000 0.000 0.521 335 G HA3 0.172 4.131 3.960 -0.000 0.000 0.521 335 G C -2.725 172.168 174.900 -0.010 0.000 1.278 335 G CA -0.497 44.595 45.100 -0.013 0.000 0.965 335 G HN 0.890 nan 8.290 nan 0.000 0.504 336 P HA 0.406 nan 4.420 nan 0.000 0.307 336 P C 1.293 178.583 177.300 -0.017 0.000 1.306 336 P CA 0.197 63.288 63.100 -0.015 0.000 0.742 336 P CB 0.127 31.815 31.700 -0.021 0.000 1.349 337 c N -0.565 118.025 118.600 -0.016 0.000 2.432 337 c HA -0.049 4.521 4.570 -0.000 0.000 0.282 337 c C 2.139 176.208 174.090 -0.036 0.000 1.388 337 c CA 0.694 57.015 56.329 -0.014 0.000 1.777 337 c CB -1.420 41.087 42.510 -0.005 0.000 1.882 337 c HN 0.612 nan 8.230 nan 0.000 0.520 338 E N 0.792 120.961 120.200 -0.052 0.000 2.478 338 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 338 E C 0.494 177.053 176.600 -0.069 0.000 1.045 338 E CA 0.202 56.560 56.400 -0.070 0.000 0.868 338 E CB -0.309 29.341 29.700 -0.083 0.000 0.885 338 E HN 0.398 nan 8.360 nan 0.000 0.505 339 S N 2.490 118.152 115.700 -0.062 0.000 2.537 339 S HA 0.044 4.514 4.470 -0.000 0.000 0.286 339 S C 0.967 175.512 174.600 -0.091 0.000 1.299 339 S CA -0.465 57.693 58.200 -0.069 0.000 1.067 339 S CB 0.647 63.812 63.200 -0.059 0.000 0.864 339 S HN 0.181 nan 8.310 nan 0.000 0.494 340 N N 3.086 121.736 118.700 -0.084 0.000 1.997 340 N HA -0.092 4.648 4.740 -0.000 0.000 0.198 340 N C 1.784 177.209 175.510 -0.141 0.000 1.063 340 N CA 1.837 54.836 53.050 -0.085 0.000 0.860 340 N CB -0.673 37.790 38.487 -0.040 0.000 1.063 340 N HN 0.693 nan 8.380 nan 0.000 0.424 341 G N -0.448 108.269 108.800 -0.139 0.000 2.797 341 G HA2 0.058 4.018 3.960 -0.000 0.000 0.211 341 G HA3 0.058 4.018 3.960 -0.000 0.000 0.211 341 G C -0.059 174.797 174.900 -0.073 0.000 1.236 341 G CA -0.037 45.014 45.100 -0.082 0.000 0.833 341 G HN 0.149 nan 8.290 nan 0.000 0.624 342 D N 0.102 120.447 120.400 -0.092 0.000 2.229 342 D HA 0.416 5.056 4.640 -0.000 0.000 0.249 342 D C 0.109 176.359 176.300 -0.083 0.000 1.027 342 D CA -0.268 53.690 54.000 -0.071 0.000 0.923 342 D CB 1.582 42.351 40.800 -0.052 0.000 1.174 342 D HN 0.188 nan 8.370 nan 0.000 0.443 343 K N -0.007 120.355 120.400 -0.063 0.000 3.209 343 K HA -0.181 4.139 4.320 -0.000 0.000 0.289 343 K C 1.166 177.719 176.600 -0.079 0.000 1.191 343 K CA 0.609 56.858 56.287 -0.063 0.000 0.851 343 K CB -1.247 31.222 32.500 -0.052 0.000 1.242 343 K HN 0.615 nan 8.250 nan 0.000 0.480 344 G N 0.781 109.530 108.800 -0.085 0.000 2.484 344 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 344 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 344 G C 0.460 175.283 174.900 -0.128 0.000 1.130 344 G CA 0.600 45.642 45.100 -0.097 0.000 0.784 344 G HN 0.470 nan 8.290 nan 0.000 0.543 345 S N -0.281 115.342 115.700 -0.129 0.000 2.592 345 S HA 0.564 5.034 4.470 -0.000 0.000 0.271 345 S C 0.662 175.190 174.600 -0.120 0.000 1.326 345 S CA 0.261 58.367 58.200 -0.157 0.000 1.024 345 S CB 1.242 64.357 63.200 -0.142 0.000 0.921 345 S HN 1.723 nan 8.310 nan 0.000 0.527 346 G N 0.568 109.297 108.800 -0.118 0.000 2.860 346 G HA2 0.415 4.375 3.960 -0.000 0.000 0.553 346 G HA3 0.415 4.375 3.960 -0.000 0.000 0.553 346 G C 0.001 174.852 174.900 -0.080 0.000 1.439 346 G CA -0.267 44.783 45.100 -0.083 0.000 0.879 346 G HN 2.187 nan 8.290 nan 0.000 0.545 347 G N -1.550 107.223 108.800 -0.045 0.000 2.427 347 G HA2 0.719 4.679 3.960 -0.000 0.000 0.306 347 G HA3 0.719 4.679 3.960 -0.000 0.000 0.306 347 G C -1.433 173.472 174.900 0.008 0.000 1.280 347 G CA 0.155 45.237 45.100 -0.031 0.000 0.837 347 G HN 1.859 nan 8.290 nan 0.000 0.482 348 I N -0.304 120.270 120.570 0.006 0.000 2.828 348 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 348 I C -0.583 175.461 176.117 -0.122 0.000 1.459 348 I CA -0.840 60.474 61.300 0.024 0.000 1.015 348 I CB 2.212 40.245 38.000 0.056 0.000 1.345 348 I HN 0.614 nan 8.210 nan 0.000 0.449 349 K N 3.669 123.789 120.400 -0.466 0.000 2.382 349 K HA 0.493 4.813 4.320 -0.000 0.000 0.275 349 K C -0.305 176.219 176.600 -0.127 0.000 1.009 349 K CA 0.134 56.138 56.287 -0.472 0.000 0.970 349 K CB 0.893 32.776 32.500 -1.029 0.000 0.934 349 K HN 0.749 nan 8.250 nan 0.000 0.479 350 G N 1.584 110.382 108.800 -0.003 0.000 2.591 350 G HA2 0.491 4.451 3.960 -0.000 0.000 0.306 350 G HA3 0.491 4.451 3.960 -0.000 0.000 0.306 350 G C -0.480 174.530 174.900 0.183 0.000 1.334 350 G CA -0.864 44.296 45.100 0.100 0.000 0.981 350 G HN 0.746 nan 8.290 nan 0.000 0.491 351 G N -0.571 108.348 108.800 0.198 0.000 2.491 351 G HA2 0.489 4.449 3.960 -0.000 0.000 0.238 351 G HA3 0.489 4.449 3.960 -0.000 0.000 0.238 351 G C -1.011 174.081 174.900 0.321 0.000 1.277 351 G CA 0.083 45.315 45.100 0.219 0.000 0.851 351 G HN 1.066 nan 8.290 nan 0.000 0.573 352 F N 1.638 121.614 119.950 0.044 0.000 2.656 352 F HA 0.493 5.020 4.527 -0.000 0.000 0.326 352 F C -1.480 174.249 175.800 -0.119 0.000 1.109 352 F CA -1.112 56.829 58.000 -0.099 0.000 1.086 352 F CB 0.877 39.839 39.000 -0.064 0.000 1.324 352 F HN 0.652 nan 8.300 nan 0.000 0.511 353 V N 5.440 124.976 119.914 -0.629 0.000 3.120 353 V HA 0.549 4.669 4.120 -0.000 0.000 0.303 353 V C -1.518 174.209 176.094 -0.611 0.000 1.238 353 V CA -0.563 61.371 62.300 -0.610 0.000 1.008 353 V CB 2.554 34.282 31.823 -0.157 0.000 1.064 353 V HN 0.876 nan 8.190 nan 0.000 0.434 354 H N 2.824 121.737 119.070 -0.261 0.000 2.463 354 H HA 0.548 5.104 4.556 -0.000 0.000 0.332 354 H C -0.372 175.009 175.328 0.089 0.000 1.127 354 H CA -0.193 55.807 56.048 -0.079 0.000 1.238 354 H CB 1.487 31.199 29.762 -0.084 0.000 1.478 354 H HN 0.612 nan 8.280 nan 0.000 0.499 355 Q N 3.121 123.115 119.800 0.324 0.000 2.425 355 Q HA 0.276 4.616 4.340 -0.000 0.000 0.254 355 Q C -0.821 175.327 176.000 0.248 0.000 1.032 355 Q CA -0.825 55.166 55.803 0.313 0.000 0.798 355 Q CB 0.423 29.468 28.738 0.513 0.000 1.210 355 Q HN 0.591 nan 8.270 nan 0.000 0.491 356 R N 3.699 124.305 120.500 0.177 0.000 2.196 356 R HA 0.348 4.688 4.340 -0.000 0.000 0.340 356 R C -0.423 175.946 176.300 0.115 0.000 1.043 356 R CA 0.195 56.372 56.100 0.127 0.000 0.883 356 R CB 0.733 31.081 30.300 0.079 0.000 1.078 356 R HN 0.503 nan 8.270 nan 0.000 0.462 357 M N 0.828 120.501 119.600 0.122 0.000 2.706 357 M HA 0.349 4.829 4.480 -0.000 0.000 0.304 357 M C 1.323 177.661 176.300 0.064 0.000 1.217 357 M CA -0.420 54.938 55.300 0.096 0.000 0.922 357 M CB 1.627 34.295 32.600 0.115 0.000 1.637 357 M HN 0.658 nan 8.290 nan 0.000 0.492 358 A N 0.176 123.023 122.820 0.045 0.000 1.881 358 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 358 A C 1.554 179.154 177.584 0.027 0.000 1.215 358 A CA 2.346 54.400 52.037 0.028 0.000 0.648 358 A CB -0.652 18.360 19.000 0.019 0.000 0.832 358 A HN 0.710 nan 8.150 nan 0.000 0.455 359 S N -1.040 114.679 115.700 0.031 0.000 2.661 359 S HA 0.386 4.856 4.470 -0.000 0.000 0.245 359 S C -0.254 174.372 174.600 0.044 0.000 1.117 359 S CA -0.377 57.841 58.200 0.029 0.000 1.091 359 S CB 0.012 63.222 63.200 0.018 0.000 0.887 359 S HN 0.550 nan 8.310 nan 0.000 0.491 360 K N 1.283 121.724 120.400 0.068 0.000 2.572 360 K HA 0.474 4.794 4.320 -0.000 0.000 0.263 360 K C -2.117 174.573 176.600 0.149 0.000 0.932 360 K CA -0.540 55.810 56.287 0.104 0.000 0.838 360 K CB 1.777 34.338 32.500 0.103 0.000 1.366 360 K HN 0.249 nan 8.250 nan 0.000 0.425 361 I N 2.377 123.047 120.570 0.168 0.000 2.436 361 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 361 I C -0.238 175.980 176.117 0.169 0.000 1.010 361 I CA -0.335 61.069 61.300 0.174 0.000 1.098 361 I CB 1.641 39.717 38.000 0.127 0.000 1.266 361 I HN 0.707 nan 8.210 nan 0.000 0.434 362 G N 6.458 115.334 108.800 0.127 0.000 2.389 362 G HA2 0.560 4.520 3.960 -0.000 0.000 0.317 362 G HA3 0.560 4.520 3.960 -0.000 0.000 0.317 362 G C -0.836 173.935 174.900 -0.215 0.000 1.137 362 G CA -0.650 44.241 45.100 -0.348 0.000 0.870 362 G HN 0.619 nan 8.290 nan 0.000 0.496 363 R N 0.821 121.074 120.500 -0.411 0.000 2.409 363 R HA 0.272 4.612 4.340 -0.000 0.000 0.313 363 R C -1.391 174.604 176.300 -0.509 0.000 0.953 363 R CA -0.525 55.432 56.100 -0.239 0.000 0.849 363 R CB 1.746 32.073 30.300 0.044 0.000 1.171 363 R HN 0.562 nan 8.270 nan 0.000 0.458 364 W N 2.945 123.971 121.300 -0.456 0.000 2.496 364 W HA 0.427 5.087 4.660 -0.000 0.000 0.327 364 W C -0.347 175.911 176.519 -0.436 0.000 1.086 364 W CA -0.149 56.955 57.345 -0.402 0.000 1.222 364 W CB 0.857 30.026 29.460 -0.485 0.000 1.304 364 W HN 0.427 nan 8.180 nan 0.000 0.547 365 Y N 0.688 121.124 120.300 0.227 0.000 2.609 365 Y HA 0.596 5.146 4.550 -0.000 0.000 0.342 365 Y C 0.215 176.229 175.900 0.189 0.000 1.058 365 Y CA -1.310 56.916 58.100 0.211 0.000 1.055 365 Y CB 2.136 40.663 38.460 0.112 0.000 1.292 365 Y HN 0.319 nan 8.280 nan 0.000 0.476 366 S N 1.377 117.275 115.700 0.330 0.000 2.599 366 S HA 0.949 5.419 4.470 -0.000 0.000 0.287 366 S C -1.141 173.580 174.600 0.202 0.000 1.105 366 S CA -1.004 57.352 58.200 0.260 0.000 0.899 366 S CB 2.783 66.073 63.200 0.152 0.000 1.100 366 S HN 0.876 nan 8.310 nan 0.000 0.482 367 R N -0.373 120.247 120.500 0.200 0.000 2.629 367 R HA 0.511 4.851 4.340 -0.000 0.000 0.266 367 R C -0.790 175.584 176.300 0.122 0.000 1.051 367 R CA -0.606 55.556 56.100 0.103 0.000 0.895 367 R CB 0.546 30.827 30.300 -0.031 0.000 1.246 367 R HN 0.819 nan 8.270 nan 0.000 0.459 368 T N 0.668 115.267 114.554 0.075 0.000 2.934 368 T HA -0.033 4.317 4.350 -0.000 0.000 0.321 368 T C 1.150 175.893 174.700 0.071 0.000 1.080 368 T CA -0.247 61.892 62.100 0.063 0.000 1.132 368 T CB 0.362 69.243 68.868 0.022 0.000 1.039 368 T HN 0.613 nan 8.240 nan 0.000 0.543 369 M N 1.824 121.463 119.600 0.065 0.000 2.175 369 M HA 0.106 4.586 4.480 -0.000 0.000 0.264 369 M C 1.471 177.795 176.300 0.041 0.000 1.063 369 M CA 1.010 56.347 55.300 0.061 0.000 1.119 369 M CB -0.711 31.916 32.600 0.045 0.000 1.377 369 M HN 0.841 nan 8.290 nan 0.000 0.415 370 S N -0.378 115.337 115.700 0.024 0.000 2.554 370 S HA 0.186 4.656 4.470 -0.000 0.000 0.278 370 S C 1.020 175.620 174.600 0.001 0.000 1.242 370 S CA -0.489 57.717 58.200 0.009 0.000 1.051 370 S CB 0.878 64.077 63.200 -0.002 0.000 0.986 370 S HN 0.307 nan 8.310 nan 0.000 0.502 371 K N 1.974 122.374 120.400 -0.001 0.000 2.288 371 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 371 K C 0.916 177.505 176.600 -0.018 0.000 1.048 371 K CA 1.254 57.539 56.287 -0.004 0.000 0.956 371 K CB 0.043 32.545 32.500 0.003 0.000 0.746 371 K HN 0.628 nan 8.250 nan 0.000 0.461 372 T N -0.365 114.173 114.554 -0.028 0.000 2.958 372 T HA 0.148 4.498 4.350 -0.000 0.000 0.256 372 T C 0.095 174.754 174.700 -0.068 0.000 0.983 372 T CA -0.038 62.037 62.100 -0.043 0.000 0.924 372 T CB 0.749 69.596 68.868 -0.035 0.000 1.136 372 T HN -0.042 nan 8.240 nan 0.000 0.506 373 K N 1.416 121.776 120.400 -0.067 0.000 2.281 373 K HA 0.501 4.820 4.320 -0.000 0.000 0.242 373 K C -0.407 176.111 176.600 -0.136 0.000 0.971 373 K CA -0.862 55.364 56.287 -0.102 0.000 0.834 373 K CB 1.978 34.441 32.500 -0.061 0.000 1.181 373 K HN -0.095 nan 8.250 nan 0.000 0.435 374 R N 1.835 122.181 120.500 -0.257 0.000 4.556 374 R HA 0.191 4.531 4.340 -0.000 0.000 0.197 374 R C -0.343 175.895 176.300 -0.103 0.000 1.791 374 R CA 0.078 55.974 56.100 -0.340 0.000 1.526 374 R CB -0.116 29.574 30.300 -1.016 0.000 1.410 374 R HN 0.220 nan 8.270 nan 0.000 0.826 375 M N 0.394 119.983 119.600 -0.018 0.000 2.393 375 M HA 0.387 4.867 4.480 -0.000 0.000 0.316 375 M C 0.488 176.818 176.300 0.051 0.000 1.087 375 M CA -0.563 54.765 55.300 0.047 0.000 0.937 375 M CB 1.659 34.279 32.600 0.034 0.000 1.668 375 M HN 0.504 nan 8.290 nan 0.000 0.438 376 G N 2.641 111.482 108.800 0.068 0.000 2.825 376 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.684 376 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.684 376 G C -1.250 173.690 174.900 0.067 0.000 1.528 376 G CA -0.649 44.486 45.100 0.058 0.000 0.963 376 G HN 0.746 nan 8.290 nan 0.000 0.577 377 M N 1.071 120.701 119.600 0.050 0.000 2.277 377 M HA 0.665 5.145 4.480 -0.000 0.000 0.282 377 M C 0.130 176.438 176.300 0.013 0.000 1.074 377 M CA 0.414 55.746 55.300 0.053 0.000 0.954 377 M CB 1.864 34.494 32.600 0.051 0.000 1.672 377 M HN 1.660 nan 8.290 nan 0.000 0.471 378 G N 3.228 112.072 108.800 0.072 0.000 2.417 378 G HA2 0.651 4.611 3.960 -0.000 0.000 0.334 378 G HA3 0.651 4.611 3.960 -0.000 0.000 0.334 378 G C -2.039 172.858 174.900 -0.005 0.000 1.150 378 G CA -0.635 44.458 45.100 -0.012 0.000 0.923 378 G HN 0.745 nan 8.290 nan 0.000 0.485 379 L N 1.216 122.321 121.223 -0.198 0.000 2.282 379 L HA 0.702 5.042 4.340 -0.000 0.000 0.288 379 L C -1.215 175.517 176.870 -0.230 0.000 1.033 379 L CA -0.859 53.923 54.840 -0.095 0.000 0.807 379 L CB 0.645 42.628 42.059 -0.127 0.000 1.209 379 L HN 0.530 nan 8.230 nan 0.000 0.423 380 Y N 3.429 123.757 120.300 0.046 0.000 2.630 380 Y HA 0.819 5.369 4.550 -0.000 0.000 0.337 380 Y C -0.461 175.382 175.900 -0.095 0.000 1.051 380 Y CA -0.773 57.323 58.100 -0.006 0.000 1.121 380 Y CB 2.208 40.666 38.460 -0.003 0.000 1.299 380 Y HN 0.416 nan 8.280 nan 0.000 0.498 381 V N 1.288 121.146 119.914 -0.093 0.000 3.098 381 V HA 0.600 4.720 4.120 -0.000 0.000 0.294 381 V C -1.960 173.919 176.094 -0.357 0.000 1.351 381 V CA -0.741 61.245 62.300 -0.524 0.000 0.999 381 V CB 2.281 33.267 31.823 -1.394 0.000 1.104 381 V HN 0.781 nan 8.190 nan 0.000 0.438 382 K N 3.862 124.009 120.400 -0.421 0.000 2.501 382 K HA 0.642 4.962 4.320 -0.000 0.000 0.252 382 K C -2.215 174.141 176.600 -0.406 0.000 0.934 382 K CA -0.499 55.625 56.287 -0.272 0.000 0.797 382 K CB 1.889 34.336 32.500 -0.088 0.000 1.270 382 K HN 0.650 nan 8.250 nan 0.000 0.431 383 Y N 3.452 123.696 120.300 -0.093 0.000 2.328 383 Y HA 0.246 4.796 4.550 -0.000 0.000 0.337 383 Y C 0.214 176.100 175.900 -0.023 0.000 1.008 383 Y CA 0.112 58.180 58.100 -0.053 0.000 1.129 383 Y CB 0.973 39.403 38.460 -0.050 0.000 1.185 383 Y HN 0.781 nan 8.280 nan 0.000 0.476 384 D N 0.833 121.300 120.400 0.113 0.000 4.121 384 D HA -0.133 4.507 4.640 -0.000 0.000 0.291 384 D C 0.512 176.823 176.300 0.019 0.000 2.247 384 D CA 1.654 55.693 54.000 0.065 0.000 1.125 384 D CB -0.675 40.167 40.800 0.069 0.000 1.032 384 D HN 1.086 nan 8.370 nan 0.000 1.224 385 G N -0.104 108.699 108.800 0.004 0.000 2.760 385 G HA2 0.094 4.054 3.960 -0.000 0.000 0.246 385 G HA3 0.094 4.054 3.960 -0.000 0.000 0.246 385 G C -1.109 173.757 174.900 -0.056 0.000 1.359 385 G CA 0.425 45.512 45.100 -0.022 0.000 0.861 385 G HN 0.869 nan 8.290 nan 0.000 0.541 386 D N 0.314 120.671 120.400 -0.071 0.000 2.414 386 D HA 0.614 5.254 4.640 -0.000 0.000 0.232 386 D C -0.984 175.211 176.300 -0.175 0.000 1.070 386 D CA -2.275 51.651 54.000 -0.124 0.000 0.839 386 D CB 1.615 42.389 40.800 -0.044 0.000 1.079 386 D HN 0.023 nan 8.370 nan 0.000 0.521 387 P HA -0.045 nan 4.420 nan 0.000 0.225 387 P C 0.910 178.083 177.300 -0.210 0.000 1.148 387 P CA 0.534 63.368 63.100 -0.444 0.000 0.779 387 P CB 0.111 31.178 31.700 -1.055 0.000 0.780 388 W N 0.150 121.301 121.300 -0.247 0.000 2.800 388 W HA 0.069 4.729 4.660 -0.000 0.000 0.249 388 W C 1.705 178.172 176.519 -0.087 0.000 1.294 388 W CA 1.689 58.958 57.345 -0.128 0.000 1.402 388 W CB -1.272 28.158 29.460 -0.050 0.000 1.126 388 W HN 0.171 nan 8.180 nan 0.000 0.652 389 T N -5.227 109.399 114.554 0.121 0.000 3.010 389 T HA 0.082 4.432 4.350 -0.000 0.000 0.253 389 T C -0.032 174.675 174.700 0.012 0.000 0.939 389 T CA -0.162 61.975 62.100 0.063 0.000 0.910 389 T CB 0.029 68.937 68.868 0.066 0.000 1.226 389 T HN -0.368 nan 8.240 nan 0.000 0.508 390 D N 3.110 123.499 120.400 -0.019 0.000 2.358 390 D HA 0.338 4.977 4.640 -0.000 0.000 0.258 390 D C 1.179 177.450 176.300 -0.048 0.000 1.223 390 D CA 0.249 54.225 54.000 -0.039 0.000 0.886 390 D CB 1.530 42.291 40.800 -0.064 0.000 1.120 390 D HN 0.460 nan 8.370 nan 0.000 0.482 391 S N 0.927 116.605 115.700 -0.037 0.000 2.548 391 S HA 0.000 4.470 4.470 -0.000 0.000 0.215 391 S C 0.511 175.071 174.600 -0.067 0.000 0.976 391 S CA -0.512 57.663 58.200 -0.041 0.000 0.908 391 S CB 0.185 63.373 63.200 -0.019 0.000 0.781 391 S HN 0.297 nan 8.310 nan 0.000 0.519 392 D N 3.248 123.611 120.400 -0.063 0.000 2.525 392 D HA 0.330 4.970 4.640 -0.000 0.000 0.235 392 D C 0.478 176.720 176.300 -0.097 0.000 1.137 392 D CA 0.558 54.518 54.000 -0.066 0.000 0.868 392 D CB 0.640 41.409 40.800 -0.051 0.000 1.180 392 D HN 0.476 nan 8.370 nan 0.000 0.465 393 A N 2.571 125.334 122.820 -0.095 0.000 2.531 393 A HA 0.110 4.430 4.320 -0.000 0.000 0.236 393 A C 0.051 177.580 177.584 -0.092 0.000 1.062 393 A CA -0.329 51.639 52.037 -0.115 0.000 0.760 393 A CB 0.171 19.119 19.000 -0.087 0.000 0.995 393 A HN 0.431 nan 8.150 nan 0.000 0.501 394 L N 1.623 122.778 121.223 -0.114 0.000 2.426 394 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 394 L C 1.026 177.938 176.870 0.071 0.000 1.169 394 L CA 0.556 55.365 54.840 -0.051 0.000 0.836 394 L CB 0.625 42.614 42.059 -0.117 0.000 1.112 394 L HN 0.783 nan 8.230 nan 0.000 0.465 395 A N 4.242 127.085 122.820 0.039 0.000 2.454 395 A HA 0.346 4.666 4.320 -0.000 0.000 0.260 395 A C -0.326 177.266 177.584 0.014 0.000 1.106 395 A CA -0.422 51.628 52.037 0.022 0.000 0.780 395 A CB -0.184 18.804 19.000 -0.020 0.000 1.044 395 A HN 0.614 nan 8.150 nan 0.000 0.498 396 L N 3.665 124.859 121.223 -0.047 0.000 2.361 396 L HA 0.332 4.672 4.340 -0.000 0.000 0.278 396 L C 1.137 177.859 176.870 -0.246 0.000 1.113 396 L CA 1.068 55.693 54.840 -0.359 0.000 0.849 396 L CB 0.967 42.858 42.059 -0.281 0.000 1.155 396 L HN 0.658 nan 8.230 nan 0.000 0.452 397 S N 2.930 118.463 115.700 -0.279 0.000 2.499 397 S HA 0.575 5.045 4.470 -0.000 0.000 0.225 397 S C 0.471 175.041 174.600 -0.049 0.000 1.050 397 S CA 0.364 58.521 58.200 -0.071 0.000 0.928 397 S CB -0.047 63.201 63.200 0.080 0.000 0.803 397 S HN 1.091 nan 8.310 nan 0.000 0.506 398 G N -0.068 108.645 108.800 -0.144 0.000 2.338 398 G HA2 0.396 4.356 3.960 -0.000 0.000 0.295 398 G HA3 0.396 4.356 3.960 -0.000 0.000 0.295 398 G C -1.868 172.947 174.900 -0.142 0.000 1.461 398 G CA -0.545 44.498 45.100 -0.096 0.000 0.817 398 G HN 0.179 nan 8.290 nan 0.000 0.556 399 V N 2.120 121.986 119.914 -0.080 0.000 2.368 399 V HA 0.276 4.396 4.120 -0.000 0.000 0.266 399 V C 1.201 177.241 176.094 -0.090 0.000 1.045 399 V CA -0.078 62.178 62.300 -0.074 0.000 0.899 399 V CB 0.962 32.772 31.823 -0.023 0.000 1.006 399 V HN 0.785 nan 8.190 nan 0.000 0.470 400 M N 3.934 123.419 119.600 -0.191 0.000 2.325 400 M HA 0.153 4.633 4.480 -0.000 0.000 0.265 400 M C 0.009 176.277 176.300 -0.054 0.000 1.094 400 M CA 1.189 56.271 55.300 -0.362 0.000 1.161 400 M CB 0.467 32.642 32.600 -0.708 0.000 1.358 400 M HN 0.440 nan 8.290 nan 0.000 0.446 401 V N 0.838 120.739 119.914 -0.022 0.000 2.525 401 V HA 0.231 4.351 4.120 -0.000 0.000 0.299 401 V C -0.044 176.062 176.094 0.020 0.000 1.034 401 V CA -1.156 61.163 62.300 0.032 0.000 0.863 401 V CB 1.597 33.457 31.823 0.062 0.000 0.999 401 V HN 0.376 nan 8.190 nan 0.000 0.423 402 S N 4.691 120.400 115.700 0.015 0.000 2.579 402 S HA 0.189 4.659 4.470 -0.000 0.000 0.275 402 S C 1.196 175.810 174.600 0.023 0.000 1.345 402 S CA -0.115 58.093 58.200 0.013 0.000 1.031 402 S CB 0.753 63.955 63.200 0.002 0.000 0.892 402 S HN 0.765 nan 8.310 nan 0.000 0.529 403 M N 1.193 120.807 119.600 0.023 0.000 2.331 403 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 403 M C 1.273 177.590 176.300 0.028 0.000 1.072 403 M CA 1.757 57.073 55.300 0.027 0.000 1.065 403 M CB -0.792 31.821 32.600 0.022 0.000 1.392 403 M HN 0.850 nan 8.290 nan 0.000 0.427 404 E N -0.051 120.163 120.200 0.023 0.000 2.442 404 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 404 E C 0.100 176.718 176.600 0.031 0.000 1.030 404 E CA 0.367 56.781 56.400 0.023 0.000 0.869 404 E CB 0.133 29.842 29.700 0.014 0.000 0.857 404 E HN 0.471 nan 8.360 nan 0.000 0.505 405 E N 0.723 120.946 120.200 0.038 0.000 2.222 405 E HA 0.272 4.622 4.350 -0.000 0.000 0.267 405 E C -2.392 174.258 176.600 0.084 0.000 0.963 405 E CA -2.417 54.013 56.400 0.050 0.000 0.837 405 E CB 1.064 30.787 29.700 0.038 0.000 1.183 405 E HN -0.060 nan 8.360 nan 0.000 0.403 406 P HA 0.186 nan 4.420 nan 0.000 0.280 406 P C -0.472 176.974 177.300 0.243 0.000 1.244 406 P CA -0.356 62.873 63.100 0.215 0.000 0.784 406 P CB 0.741 32.545 31.700 0.175 0.000 0.913 407 G N 2.488 111.478 108.800 0.316 0.000 3.003 407 G HA2 0.381 4.341 3.960 -0.000 0.000 0.293 407 G HA3 0.381 4.341 3.960 -0.000 0.000 0.293 407 G C -0.755 174.354 174.900 0.349 0.000 1.553 407 G CA -0.412 44.856 45.100 0.281 0.000 1.078 407 G HN 0.332 nan 8.290 nan 0.000 0.550 408 W N 0.961 122.327 121.300 0.111 0.000 1.915 408 W HA 0.479 5.139 4.660 -0.000 0.000 0.645 408 W C 0.480 177.188 176.519 0.315 0.000 1.464 408 W CA -0.566 56.885 57.345 0.177 0.000 0.979 408 W CB -0.608 28.913 29.460 0.100 0.000 3.499 408 W HN 0.315 nan 8.180 nan 0.000 0.750 409 Y N 1.583 122.141 120.300 0.431 0.000 2.683 409 Y HA 0.219 4.769 4.550 -0.000 0.000 0.340 409 Y C 0.817 176.906 175.900 0.314 0.000 1.245 409 Y CA -0.583 57.722 58.100 0.342 0.000 1.485 409 Y CB -0.213 38.477 38.460 0.382 0.000 1.328 409 Y HN 0.027 nan 8.280 nan 0.000 0.603 410 S N 3.107 119.022 115.700 0.358 0.000 2.595 410 S HA 0.920 5.390 4.470 -0.000 0.000 0.281 410 S C -1.185 173.581 174.600 0.276 0.000 1.117 410 S CA -0.869 57.463 58.200 0.219 0.000 0.873 410 S CB 2.253 65.522 63.200 0.114 0.000 1.108 410 S HN 0.502 nan 8.310 nan 0.000 0.477 411 F N -1.764 118.358 119.950 0.287 0.000 2.668 411 F HA 0.920 5.447 4.527 -0.000 0.000 0.309 411 F C -0.158 175.835 175.800 0.322 0.000 1.117 411 F CA -0.951 57.217 58.000 0.279 0.000 0.951 411 F CB 0.937 40.121 39.000 0.307 0.000 1.323 411 F HN 0.899 nan 8.300 nan 0.000 0.451 412 G N 0.480 109.571 108.800 0.483 0.000 2.441 412 G HA2 0.774 4.734 3.960 -0.000 0.000 0.334 412 G HA3 0.774 4.734 3.960 -0.000 0.000 0.334 412 G C -1.807 173.437 174.900 0.573 0.000 1.161 412 G CA -0.934 44.376 45.100 0.350 0.000 0.935 412 G HN 1.181 nan 8.290 nan 0.000 0.488 413 F N -1.877 118.215 119.950 0.237 0.000 2.773 413 F HA 0.726 5.253 4.527 -0.000 0.000 0.314 413 F C -1.178 174.707 175.800 0.141 0.000 1.160 413 F CA -1.338 56.797 58.000 0.224 0.000 0.920 413 F CB 1.426 40.621 39.000 0.324 0.000 1.323 413 F HN 0.429 nan 8.300 nan 0.000 0.457 414 E N 2.342 122.696 120.200 0.257 0.000 2.241 414 E HA 0.502 4.852 4.350 -0.000 0.000 0.263 414 E C -1.105 175.618 176.600 0.205 0.000 0.882 414 E CA -0.737 55.721 56.400 0.097 0.000 0.769 414 E CB 2.870 32.633 29.700 0.105 0.000 1.185 414 E HN 0.525 nan 8.360 nan 0.000 0.415 415 I N 2.844 123.487 120.570 0.122 0.000 2.519 415 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 415 I C 0.294 176.451 176.117 0.065 0.000 1.047 415 I CA -0.597 60.783 61.300 0.133 0.000 1.381 415 I CB 0.479 38.543 38.000 0.107 0.000 1.417 415 I HN 0.211 nan 8.210 nan 0.000 0.540 416 K N 4.582 125.020 120.400 0.062 0.000 2.281 416 K HA 0.330 4.650 4.320 -0.000 0.000 0.272 416 K C -0.710 175.901 176.600 0.019 0.000 1.048 416 K CA -0.747 55.561 56.287 0.034 0.000 0.898 416 K CB 1.411 33.928 32.500 0.028 0.000 1.128 416 K HN 0.438 nan 8.250 nan 0.000 0.460 417 D N 2.155 122.561 120.400 0.010 0.000 2.414 417 D HA 0.064 4.704 4.640 -0.000 0.000 0.259 417 D C 1.080 177.382 176.300 0.004 0.000 1.269 417 D CA -0.289 53.713 54.000 0.003 0.000 1.028 417 D CB 0.944 41.741 40.800 -0.004 0.000 1.093 417 D HN 0.285 nan 8.370 nan 0.000 0.545 418 K N -0.188 120.213 120.400 0.002 0.000 2.074 418 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 418 K C 0.964 177.566 176.600 0.003 0.000 1.048 418 K CA 1.411 57.699 56.287 0.002 0.000 0.926 418 K CB 0.092 32.592 32.500 -0.001 0.000 0.713 418 K HN 0.260 nan 8.250 nan 0.000 0.444 419 K N -0.935 119.467 120.400 0.003 0.000 2.533 419 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 419 K C -0.599 176.005 176.600 0.006 0.000 1.096 419 K CA -0.216 56.074 56.287 0.004 0.000 1.056 419 K CB 1.073 33.574 32.500 0.001 0.000 0.890 419 K HN 0.251 nan 8.250 nan 0.000 0.552 420 c N -1.462 117.143 118.600 0.008 0.000 3.288 420 c HA 0.564 5.134 4.570 -0.000 0.000 0.318 420 c C -1.557 172.540 174.090 0.011 0.000 1.356 420 c CA -1.278 55.057 56.329 0.011 0.000 1.359 420 c CB 1.528 44.044 42.510 0.009 0.000 1.688 420 c HN 0.027 nan 8.230 nan 0.000 0.467 421 D N 1.044 121.454 120.400 0.016 0.000 2.168 421 D HA 0.527 5.167 4.640 -0.000 0.000 0.246 421 D C -0.621 175.674 176.300 -0.010 0.000 1.050 421 D CA -0.091 53.919 54.000 0.018 0.000 0.857 421 D CB 2.124 42.948 40.800 0.041 0.000 1.169 421 D HN 0.505 nan 8.370 nan 0.000 0.453 422 V N 4.810 124.702 119.914 -0.037 0.000 2.318 422 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 422 V C -2.126 173.854 176.094 -0.189 0.000 1.030 422 V CA -1.553 60.679 62.300 -0.113 0.000 0.844 422 V CB 1.269 33.017 31.823 -0.124 0.000 1.015 422 V HN 0.361 nan 8.190 nan 0.000 0.460 423 P HA 0.337 nan 4.420 nan 0.000 0.276 423 P C -0.715 176.261 177.300 -0.540 0.000 1.235 423 P CA -0.113 62.831 63.100 -0.261 0.000 0.772 423 P CB 0.949 32.587 31.700 -0.104 0.000 0.871 424 c N 3.853 122.096 118.600 -0.595 0.000 3.080 424 c HA 0.621 5.191 4.570 -0.000 0.000 0.307 424 c C -0.344 173.478 174.090 -0.447 0.000 1.311 424 c CA -0.553 55.324 56.329 -0.752 0.000 1.533 424 c CB 1.851 43.584 42.510 -1.296 0.000 1.970 424 c HN 0.452 nan 8.230 nan 0.000 0.467 425 I N 2.053 122.563 120.570 -0.099 0.000 2.478 425 I HA 0.462 4.632 4.170 -0.000 0.000 0.287 425 I C 0.448 176.583 176.117 0.031 0.000 1.042 425 I CA 0.387 61.712 61.300 0.042 0.000 1.067 425 I CB 1.281 39.377 38.000 0.160 0.000 1.233 425 I HN 0.914 nan 8.210 nan 0.000 0.431 426 G N 6.610 115.248 108.800 -0.270 0.000 2.412 426 G HA2 0.779 4.739 3.960 -0.000 0.000 0.318 426 G HA3 0.779 4.739 3.960 -0.000 0.000 0.318 426 G C -0.776 173.741 174.900 -0.638 0.000 1.146 426 G CA -0.408 44.372 45.100 -0.534 0.000 0.882 426 G HN 0.486 nan 8.290 nan 0.000 0.501 427 I N 0.509 121.004 120.570 -0.124 0.000 2.468 427 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 427 I C 0.019 176.265 176.117 0.215 0.000 1.039 427 I CA -0.548 60.792 61.300 0.067 0.000 1.074 427 I CB 2.349 40.423 38.000 0.125 0.000 1.228 427 I HN 0.533 nan 8.210 nan 0.000 0.436 428 E N 7.735 128.135 120.200 0.334 0.000 2.292 428 E HA 0.176 4.525 4.350 -0.000 0.000 0.265 428 E C -0.778 175.938 176.600 0.193 0.000 1.093 428 E CA -0.100 56.488 56.400 0.313 0.000 0.922 428 E CB 0.565 30.504 29.700 0.398 0.000 1.001 428 E HN 0.529 nan 8.360 nan 0.000 0.444 429 M N 5.369 125.003 119.600 0.057 0.000 2.628 429 M HA 0.203 4.683 4.480 -0.000 0.000 0.327 429 M C -0.792 175.280 176.300 -0.380 0.000 1.223 429 M CA -0.687 54.580 55.300 -0.055 0.000 1.221 429 M CB 1.202 33.786 32.600 -0.026 0.000 1.202 429 M HN 0.179 nan 8.290 nan 0.000 0.473 430 V N 2.603 122.160 119.914 -0.595 0.000 2.637 430 V HA 0.011 4.131 4.120 -0.000 0.000 0.296 430 V C 0.612 176.175 176.094 -0.885 0.000 1.046 430 V CA -0.218 61.489 62.300 -0.988 0.000 1.066 430 V CB 0.260 31.008 31.823 -1.793 0.000 0.968 430 V HN 0.573 nan 8.190 nan 0.000 0.483 431 H N 3.071 121.834 119.070 -0.512 0.000 2.872 431 H HA 0.273 4.829 4.556 -0.000 0.000 0.273 431 H C -0.601 174.347 175.328 -0.634 0.000 1.205 431 H CA -0.518 55.251 56.048 -0.464 0.000 1.342 431 H CB 0.531 30.045 29.762 -0.413 0.000 1.469 431 H HN 0.586 nan 8.280 nan 0.000 0.487 432 D N 2.037 122.231 120.400 -0.344 0.000 2.349 432 D HA 0.254 4.893 4.640 -0.000 0.000 0.232 432 D C 0.780 177.014 176.300 -0.111 0.000 1.071 432 D CA -0.593 53.318 54.000 -0.149 0.000 0.832 432 D CB 1.087 41.964 40.800 0.128 0.000 1.086 432 D HN 0.706 nan 8.370 nan 0.000 0.504 433 G N 2.156 110.862 108.800 -0.156 0.000 4.100 433 G HA2 0.539 4.498 3.960 -0.000 0.000 0.294 433 G HA3 0.539 4.498 3.960 -0.000 0.000 0.294 433 G C 0.600 175.441 174.900 -0.097 0.000 1.040 433 G CA 0.067 45.069 45.100 -0.163 0.000 0.829 433 G HN 0.862 nan 8.290 nan 0.000 0.505 434 G N 1.053 109.833 108.800 -0.034 0.000 2.795 434 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.664 434 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.664 434 G C 0.779 175.641 174.900 -0.063 0.000 1.381 434 G CA 0.049 45.128 45.100 -0.034 0.000 0.853 434 G HN 0.885 nan 8.290 nan 0.000 0.545 435 K N -0.487 119.877 120.400 -0.060 0.000 2.439 435 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 435 K C 1.265 177.854 176.600 -0.019 0.000 1.041 435 K CA 1.722 57.973 56.287 -0.059 0.000 0.970 435 K CB 0.199 32.666 32.500 -0.055 0.000 0.773 435 K HN 0.358 nan 8.250 nan 0.000 0.479 436 E N 0.989 121.179 120.200 -0.016 0.000 2.502 436 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 436 E C 0.139 176.760 176.600 0.034 0.000 1.062 436 E CA 0.387 56.794 56.400 0.012 0.000 0.867 436 E CB 0.469 30.172 29.700 0.006 0.000 0.888 436 E HN 0.341 nan 8.360 nan 0.000 0.510 437 T N -0.798 113.750 114.554 -0.009 0.000 2.647 437 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 437 T C -1.169 173.459 174.700 -0.120 0.000 1.126 437 T CA -0.977 61.101 62.100 -0.037 0.000 1.040 437 T CB 0.571 69.321 68.868 -0.198 0.000 1.472 437 T HN 0.188 nan 8.240 nan 0.000 0.500 438 W N 1.557 122.594 121.300 -0.439 0.000 2.079 438 W HA 0.457 5.117 4.660 -0.000 0.000 0.354 438 W C -0.405 175.984 176.519 -0.216 0.000 1.302 438 W CA -0.362 56.674 57.345 -0.515 0.000 1.281 438 W CB -0.260 28.583 29.460 -1.027 0.000 1.165 438 W HN 0.630 nan 8.180 nan 0.000 0.603 439 H N 1.188 120.276 119.070 0.030 0.000 3.177 439 H HA 0.304 4.860 4.556 -0.000 0.000 0.314 439 H C -1.354 174.010 175.328 0.060 0.000 1.059 439 H CA 0.052 56.051 56.048 -0.082 0.000 1.515 439 H CB 1.606 31.287 29.762 -0.136 0.000 1.672 439 H HN 0.487 nan 8.280 nan 0.000 0.514 440 S N 2.658 118.328 115.700 -0.049 0.000 2.806 440 S HA 0.906 5.376 4.470 -0.000 0.000 0.306 440 S C -1.384 173.213 174.600 -0.004 0.000 1.167 440 S CA -0.041 58.194 58.200 0.058 0.000 0.847 440 S CB 1.841 65.167 63.200 0.209 0.000 1.216 440 S HN 0.753 nan 8.310 nan 0.000 0.532 441 A N 0.355 123.254 122.820 0.133 0.000 2.475 441 A HA 0.907 5.227 4.320 -0.000 0.000 0.301 441 A C -0.248 177.444 177.584 0.181 0.000 1.059 441 A CA -0.208 51.797 52.037 -0.054 0.000 0.710 441 A CB 1.154 20.097 19.000 -0.094 0.000 1.288 441 A HN 1.242 nan 8.150 nan 0.000 0.408 442 A N 0.235 123.083 122.820 0.047 0.000 2.274 442 A HA 0.871 5.190 4.320 -0.000 0.000 0.297 442 A C 0.102 177.783 177.584 0.162 0.000 1.191 442 A CA -0.313 51.832 52.037 0.180 0.000 0.889 442 A CB 0.566 19.664 19.000 0.164 0.000 1.294 442 A HN 0.987 nan 8.150 nan 0.000 0.506 443 T N 0.510 115.174 114.554 0.184 0.000 3.050 443 T HA 0.573 4.922 4.350 -0.000 0.000 0.310 443 T C -0.468 174.312 174.700 0.134 0.000 0.978 443 T CA 0.197 62.422 62.100 0.207 0.000 1.013 443 T CB 1.103 70.129 68.868 0.262 0.000 1.000 443 T HN 1.123 nan 8.240 nan 0.000 0.447 444 A N 3.629 126.537 122.820 0.148 0.000 2.309 444 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 444 A C -0.453 177.228 177.584 0.162 0.000 1.165 444 A CA -0.449 51.673 52.037 0.141 0.000 0.821 444 A CB 0.069 19.196 19.000 0.211 0.000 1.102 444 A HN 0.770 nan 8.150 nan 0.000 0.500 445 I N 1.962 122.586 120.570 0.089 0.000 2.418 445 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 445 I C -1.156 174.944 176.117 -0.029 0.000 1.008 445 I CA 0.081 61.462 61.300 0.134 0.000 1.104 445 I CB 1.340 39.443 38.000 0.171 0.000 1.264 445 I HN 0.600 nan 8.210 nan 0.000 0.438 446 Y N 4.509 124.833 120.300 0.040 0.000 2.341 446 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 446 Y C -0.003 175.753 175.900 -0.240 0.000 1.014 446 Y CA -0.422 57.679 58.100 0.000 0.000 1.111 446 Y CB 1.666 40.216 38.460 0.151 0.000 1.194 446 Y HN 0.477 nan 8.280 nan 0.000 0.462 447 c N 3.219 121.611 118.600 -0.347 0.000 2.779 447 c HA 0.429 4.999 4.570 -0.000 0.000 0.314 447 c C -0.352 173.091 174.090 -1.079 0.000 1.231 447 c CA -1.230 54.615 56.329 -0.807 0.000 1.652 447 c CB 1.633 43.858 42.510 -0.475 0.000 2.198 447 c HN 0.753 nan 8.230 nan 0.000 0.483 448 L N 4.078 124.445 121.223 -1.427 0.000 2.500 448 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 448 L C -0.039 176.594 176.870 -0.396 0.000 1.149 448 L CA 1.201 55.526 54.840 -0.859 0.000 0.897 448 L CB -0.175 41.531 42.059 -0.589 0.000 1.178 448 L HN 0.770 nan 8.230 nan 0.000 0.473 449 M N 4.773 124.238 119.600 -0.225 0.000 2.234 449 M HA 0.687 5.166 4.480 -0.000 0.000 0.267 449 M C 0.035 176.310 176.300 -0.041 0.000 1.022 449 M CA -0.125 55.105 55.300 -0.117 0.000 0.993 449 M CB 1.238 33.767 32.600 -0.119 0.000 1.836 449 M HN 0.744 nan 8.290 nan 0.000 0.479 450 G N 2.070 110.861 108.800 -0.016 0.000 2.642 450 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.231 450 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.231 450 G C -0.911 174.015 174.900 0.042 0.000 1.338 450 G CA -0.062 45.044 45.100 0.011 0.000 0.883 450 G HN 1.078 nan 8.290 nan 0.000 0.570 451 S N -0.954 114.772 115.700 0.044 0.000 2.747 451 S HA 0.907 5.377 4.470 -0.000 0.000 0.300 451 S C 0.923 175.563 174.600 0.067 0.000 1.121 451 S CA 1.367 59.604 58.200 0.062 0.000 0.995 451 S CB 1.025 64.252 63.200 0.045 0.000 1.113 451 S HN 2.841 nan 8.310 nan 0.000 0.547 452 G N -0.078 108.768 108.800 0.077 0.000 2.445 452 G HA2 0.263 4.223 3.960 -0.000 0.000 0.212 452 G HA3 0.263 4.223 3.960 -0.000 0.000 0.212 452 G C -0.439 174.518 174.900 0.095 0.000 1.217 452 G CA 0.223 45.365 45.100 0.070 0.000 1.002 452 G HN 1.366 nan 8.290 nan 0.000 0.574 453 Q N -1.125 118.726 119.800 0.084 0.000 2.342 453 Q HA 0.839 5.178 4.340 -0.000 0.000 0.267 453 Q C 0.252 176.320 176.000 0.114 0.000 1.038 453 Q CA -0.197 55.665 55.803 0.099 0.000 0.832 453 Q CB 1.711 30.493 28.738 0.073 0.000 1.323 453 Q HN 1.997 nan 8.270 nan 0.000 0.448 454 L N 2.224 123.532 121.223 0.141 0.000 2.640 454 L HA -0.068 4.272 4.340 -0.000 0.000 0.280 454 L C 0.219 177.186 176.870 0.162 0.000 1.229 454 L CA 0.116 55.058 54.840 0.169 0.000 0.919 454 L CB 0.473 42.628 42.059 0.160 0.000 1.168 454 L HN 0.852 nan 8.230 nan 0.000 0.496 455 L N 5.388 126.727 121.223 0.193 0.000 2.286 455 L HA 0.230 4.570 4.340 -0.000 0.000 0.203 455 L C -0.106 176.961 176.870 0.330 0.000 1.068 455 L CA 0.868 55.812 54.840 0.173 0.000 0.811 455 L CB -0.452 41.644 42.059 0.062 0.000 0.989 455 L HN 0.598 nan 8.230 nan 0.000 0.467 456 W N 0.793 122.179 121.300 0.142 0.000 3.032 456 W HA 0.338 4.998 4.660 -0.000 0.000 0.335 456 W C -0.521 176.138 176.519 0.233 0.000 1.154 456 W CA -1.715 55.712 57.345 0.137 0.000 1.204 456 W CB 1.157 30.669 29.460 0.086 0.000 1.416 456 W HN 0.052 nan 8.180 nan 0.000 0.521 457 D N 0.826 121.327 120.400 0.168 0.000 2.388 457 D HA 0.505 5.145 4.640 -0.000 0.000 0.254 457 D C -0.644 175.662 176.300 0.010 0.000 1.111 457 D CA -0.216 53.856 54.000 0.121 0.000 0.993 457 D CB 1.556 42.359 40.800 0.005 0.000 1.118 457 D HN 0.080 nan 8.370 nan 0.000 0.502 458 T N -0.332 114.285 114.554 0.105 0.000 2.856 458 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 458 T C -0.138 174.557 174.700 -0.008 0.000 1.008 458 T CA -0.739 61.382 62.100 0.034 0.000 0.997 458 T CB 1.496 70.454 68.868 0.150 0.000 0.992 458 T HN 0.497 nan 8.240 nan 0.000 0.454 459 V N -0.049 119.835 119.914 -0.049 0.000 2.914 459 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 459 V C 1.076 177.171 176.094 0.002 0.000 1.084 459 V CA -0.564 61.719 62.300 -0.029 0.000 0.963 459 V CB 1.380 33.162 31.823 -0.069 0.000 1.025 459 V HN 0.944 nan 8.190 nan 0.000 0.432 460 T N -1.088 113.490 114.554 0.040 0.000 3.023 460 T HA 0.220 4.570 4.350 -0.000 0.000 0.266 460 T C 1.742 176.475 174.700 0.055 0.000 1.093 460 T CA 1.522 63.677 62.100 0.092 0.000 1.129 460 T CB -0.321 68.684 68.868 0.229 0.000 0.899 460 T HN 2.569 nan 8.240 nan 0.000 0.491 461 G N 0.713 109.526 108.800 0.022 0.000 2.196 461 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.268 461 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.268 461 G C 0.171 175.071 174.900 0.000 0.000 0.975 461 G CA 0.306 45.402 45.100 -0.007 0.000 0.648 461 G HN 0.767 nan 8.290 nan 0.000 0.538 462 V N 1.420 121.359 119.914 0.042 0.000 2.498 462 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 462 V C 0.098 176.212 176.094 0.034 0.000 1.048 462 V CA -0.187 62.125 62.300 0.020 0.000 0.967 462 V CB 1.763 33.570 31.823 -0.027 0.000 0.988 462 V HN 0.376 nan 8.190 nan 0.000 0.473 463 D N 4.630 125.045 120.400 0.025 0.000 2.349 463 D HA 0.322 4.962 4.640 -0.000 0.000 0.232 463 D C 0.705 177.037 176.300 0.052 0.000 1.071 463 D CA -0.442 53.573 54.000 0.026 0.000 0.832 463 D CB 1.549 42.361 40.800 0.021 0.000 1.086 463 D HN 0.458 nan 8.370 nan 0.000 0.504 464 M N 2.608 122.209 119.600 0.001 0.000 2.630 464 M HA 0.018 4.498 4.480 -0.000 0.000 0.254 464 M C 1.580 177.901 176.300 0.035 0.000 1.092 464 M CA 0.360 55.639 55.300 -0.035 0.000 1.087 464 M CB 0.152 32.540 32.600 -0.353 0.000 1.453 464 M HN 0.489 nan 8.290 nan 0.000 0.509 465 A N 0.454 123.296 122.820 0.036 0.000 2.169 465 A HA 0.207 4.527 4.320 -0.000 0.000 0.212 465 A C 1.157 178.799 177.584 0.097 0.000 1.153 465 A CA 0.273 52.343 52.037 0.056 0.000 0.756 465 A CB -0.160 18.857 19.000 0.027 0.000 0.813 465 A HN 0.344 nan 8.150 nan 0.000 0.471 466 L N 0.000 121.290 121.223 0.112 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.898 54.840 0.097 0.000 0.813 466 L CB 0.000 42.100 42.059 0.068 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502