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_A 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 0.000 177.195 177.300 -0.174 0.000 1.155 78 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 78 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 79 E N -0.120 119.990 120.200 -0.149 0.000 2.339 79 E HA 0.370 4.692 4.350 -0.047 0.000 0.262 79 E C -0.680 175.839 176.600 -0.134 0.000 0.934 79 E CA -0.399 55.873 56.400 -0.213 0.000 0.802 79 E CB 1.113 30.777 29.700 -0.060 0.000 1.275 79 E HN 0.400 nan 8.360 nan 0.000 0.427 80 W N 0.510 121.832 121.300 0.037 0.000 2.170 80 W HA 0.103 4.734 4.660 -0.048 0.000 0.342 80 W C 1.182 177.658 176.519 -0.070 0.000 1.294 80 W CA 0.116 57.426 57.345 -0.058 0.000 1.246 80 W CB 0.310 29.679 29.460 -0.153 0.000 1.156 80 W HN 0.142 nan 8.180 nan 0.000 0.572 81 T N 1.833 116.449 114.554 0.104 0.000 2.928 81 T HA 0.519 4.841 4.350 -0.047 0.000 0.284 81 T C -1.371 173.136 174.700 -0.322 0.000 1.008 81 T CA -0.324 61.787 62.100 0.018 0.000 1.057 81 T CB 0.420 69.323 68.868 0.057 0.000 1.018 81 T HN 0.259 nan 8.240 nan 0.000 0.493 82 Y N 2.139 122.408 120.300 -0.051 0.000 2.553 82 Y HA 0.467 4.989 4.550 -0.047 0.000 0.347 82 Y C -2.031 173.724 175.900 -0.241 0.000 1.019 82 Y CA -2.294 55.691 58.100 -0.192 0.000 1.032 82 Y CB 1.720 40.098 38.460 -0.137 0.000 1.284 82 Y HN 0.512 nan 8.280 nan 0.000 0.466 83 P HA 0.216 nan 4.420 nan 0.000 0.268 83 P C -0.883 176.379 177.300 -0.063 0.000 1.204 83 P CA -0.026 62.954 63.100 -0.200 0.000 0.768 83 P CB 1.138 32.624 31.700 -0.356 0.000 0.842 84 R N 1.369 121.863 120.500 -0.010 0.000 2.893 84 R HA 0.559 4.871 4.340 -0.047 0.000 0.245 84 R C -0.226 176.082 176.300 0.014 0.000 1.192 84 R CA -1.190 54.911 56.100 0.003 0.000 1.077 84 R CB -0.033 30.275 30.300 0.014 0.000 1.253 84 R HN 0.242 nan 8.270 nan 0.000 0.505 85 L N 1.024 122.256 121.223 0.016 0.000 2.453 85 L HA 0.138 4.450 4.340 -0.047 0.000 0.272 85 L C 0.024 176.917 176.870 0.040 0.000 1.182 85 L CA 0.636 55.494 54.840 0.031 0.000 0.858 85 L CB 0.719 42.793 42.059 0.025 0.000 1.120 85 L HN 0.595 nan 8.230 nan 0.000 0.474 86 S N 1.327 117.063 115.700 0.060 0.000 2.584 86 S HA 0.130 4.572 4.470 -0.047 0.000 0.270 86 S C 0.119 174.745 174.600 0.044 0.000 1.346 86 S CA -0.808 57.427 58.200 0.058 0.000 1.018 86 S CB 0.343 63.599 63.200 0.093 0.000 0.899 86 S HN 0.697 nan 8.310 nan 0.000 0.542 87 c N 3.108 121.721 118.600 0.022 0.000 2.657 87 c HA 0.308 4.850 4.570 -0.047 0.000 0.404 87 c C -1.787 172.320 174.090 0.028 0.000 1.291 87 c CA -1.125 55.212 56.329 0.013 0.000 2.218 87 c CB -0.859 41.643 42.510 -0.013 0.000 2.687 87 c HN 0.609 nan 8.230 nan 0.000 0.634 88 P HA 0.422 nan 4.420 nan 0.000 0.267 88 P C 0.026 177.350 177.300 0.041 0.000 1.200 88 P CA 1.061 64.185 63.100 0.040 0.000 0.772 88 P CB 0.227 31.942 31.700 0.025 0.000 0.855 89 G N 0.021 108.866 108.800 0.075 0.000 2.352 89 G HA2 0.330 4.262 3.960 -0.047 0.000 0.305 89 G HA3 0.330 4.262 3.960 -0.047 0.000 0.305 89 G C -0.288 174.716 174.900 0.173 0.000 1.537 89 G CA -0.097 45.056 45.100 0.088 0.000 0.959 89 G HN 0.435 nan 8.290 nan 0.000 0.668 90 S N -1.641 114.176 115.700 0.195 0.000 2.847 90 S HA 0.580 5.022 4.470 -0.047 0.000 0.254 90 S C 0.402 175.245 174.600 0.404 0.000 1.039 90 S CA 0.699 59.089 58.200 0.317 0.000 1.113 90 S CB 1.082 64.407 63.200 0.209 0.000 1.092 90 S HN 1.382 nan 8.310 nan 0.000 0.620 91 T N 1.266 115.990 114.554 0.283 0.000 2.916 91 T HA 0.657 4.979 4.350 -0.047 0.000 0.305 91 T C -1.603 173.204 174.700 0.179 0.000 1.119 91 T CA -0.490 61.781 62.100 0.285 0.000 1.008 91 T CB 0.647 69.647 68.868 0.220 0.000 1.129 91 T HN 0.071 nan 8.240 nan 0.000 0.480 92 F N 3.386 123.191 119.950 -0.243 0.000 2.418 92 F HA 0.529 5.028 4.527 -0.046 0.000 0.341 92 F C 1.024 176.833 175.800 0.015 0.000 1.120 92 F CA -0.301 57.571 58.000 -0.214 0.000 1.232 92 F CB 0.972 39.789 39.000 -0.305 0.000 1.175 92 F HN 0.404 nan 8.300 nan 0.000 0.569 93 Q N 1.053 120.934 119.800 0.134 0.000 2.528 93 Q HA 0.265 4.577 4.340 -0.047 0.000 0.289 93 Q C -0.901 175.138 176.000 0.064 0.000 1.091 93 Q CA -1.228 54.673 55.803 0.164 0.000 0.797 93 Q CB 2.458 31.222 28.738 0.044 0.000 1.466 93 Q HN 0.515 nan 8.270 nan 0.000 0.436 94 K N 0.239 120.572 120.400 -0.111 0.000 2.379 94 K HA 0.342 4.633 4.320 -0.047 0.000 0.284 94 K C 0.055 176.438 176.600 -0.361 0.000 1.044 94 K CA 0.435 56.301 56.287 -0.701 0.000 0.974 94 K CB 0.547 32.829 32.500 -0.364 0.000 0.962 94 K HN 0.684 nan 8.250 nan 0.000 0.474 95 A N 4.749 127.336 122.820 -0.388 0.000 1.983 95 A HA 0.247 4.539 4.320 -0.047 0.000 0.207 95 A C -0.291 177.223 177.584 -0.117 0.000 1.412 95 A CA 0.165 52.091 52.037 -0.184 0.000 0.750 95 A CB 0.197 19.112 19.000 -0.142 0.000 1.047 95 A HN 0.593 nan 8.150 nan 0.000 0.504 96 L N -1.217 119.937 121.223 -0.115 0.000 2.556 96 L HA 0.698 5.010 4.340 -0.047 0.000 0.257 96 L C -2.022 174.826 176.870 -0.037 0.000 0.955 96 L CA -0.554 54.256 54.840 -0.050 0.000 0.850 96 L CB 2.113 44.162 42.059 -0.017 0.000 1.398 96 L HN 0.269 nan 8.230 nan 0.000 0.412 97 L N 4.990 126.208 121.223 -0.009 0.000 2.333 97 L HA 0.675 4.987 4.340 -0.047 0.000 0.280 97 L C -1.331 175.562 176.870 0.037 0.000 1.004 97 L CA -0.246 54.603 54.840 0.016 0.000 0.820 97 L CB 1.497 43.563 42.059 0.013 0.000 1.247 97 L HN 0.477 nan 8.230 nan 0.000 0.416 98 I N 4.387 124.990 120.570 0.055 0.000 2.347 98 I HA 0.256 4.398 4.170 -0.047 0.000 0.283 98 I C 0.105 176.295 176.117 0.122 0.000 1.058 98 I CA -0.010 61.348 61.300 0.097 0.000 1.202 98 I CB 0.717 38.792 38.000 0.126 0.000 1.386 98 I HN 0.670 nan 8.210 nan 0.000 0.475 99 S N 8.393 124.142 115.700 0.081 0.000 2.328 99 S HA 0.442 4.884 4.470 -0.047 0.000 0.204 99 S C -1.629 172.949 174.600 -0.036 0.000 1.475 99 S CA -1.259 56.980 58.200 0.066 0.000 1.148 99 S CB 0.703 63.922 63.200 0.031 0.000 1.077 99 S HN 0.280 nan 8.310 nan 0.000 0.479 100 P HA -0.023 nan 4.420 nan 0.000 0.225 100 P C 0.839 177.963 177.300 -0.293 0.000 1.156 100 P CA 0.747 63.795 63.100 -0.087 0.000 0.787 100 P CB -0.007 31.561 31.700 -0.221 0.000 0.802 101 H N -0.941 118.052 119.070 -0.128 0.000 2.555 101 H HA 0.158 4.688 4.556 -0.043 0.000 0.269 101 H C 1.656 176.811 175.328 -0.288 0.000 0.988 101 H CA 0.454 56.338 56.048 -0.273 0.000 1.178 101 H CB -0.025 29.464 29.762 -0.456 0.000 1.373 101 H HN 0.016 nan 8.280 nan 0.000 0.588 102 R N 0.358 120.637 120.500 -0.369 0.000 2.303 102 R HA -0.094 4.218 4.340 -0.047 0.000 0.225 102 R C 0.421 176.368 176.300 -0.589 0.000 1.114 102 R CA 0.643 56.394 56.100 -0.581 0.000 1.007 102 R CB -0.269 29.460 30.300 -0.951 0.000 0.861 102 R HN 0.303 nan 8.270 nan 0.000 0.471 103 F N -2.471 117.439 119.950 -0.068 0.000 2.798 103 F HA 0.318 4.824 4.527 -0.035 0.000 0.328 103 F C 1.553 177.300 175.800 -0.089 0.000 1.098 103 F CA -0.475 57.480 58.000 -0.075 0.000 1.172 103 F CB 0.255 39.199 39.000 -0.093 0.000 1.072 103 F HN -0.149 nan 8.300 nan 0.000 0.555 104 G N 0.710 109.521 108.800 0.019 0.000 3.782 104 G HA2 0.287 4.218 3.960 -0.047 0.000 0.288 104 G HA3 0.287 4.218 3.960 -0.047 0.000 0.288 104 G C -0.222 174.656 174.900 -0.036 0.000 1.300 104 G CA -0.228 44.846 45.100 -0.044 0.000 1.261 104 G HN 0.104 nan 8.290 nan 0.000 0.591 105 E N -0.431 119.780 120.200 0.017 0.000 2.331 105 E HA 0.313 4.635 4.350 -0.047 0.000 0.272 105 E C 1.359 177.981 176.600 0.037 0.000 1.036 105 E CA -0.314 56.107 56.400 0.034 0.000 0.864 105 E CB 1.012 30.738 29.700 0.042 0.000 1.035 105 E HN -0.028 nan 8.360 nan 0.000 0.408 106 T N 2.407 116.991 114.554 0.050 0.000 2.624 106 T HA -0.224 4.097 4.350 -0.047 0.000 0.266 106 T C 1.244 175.963 174.700 0.033 0.000 1.050 106 T CA 1.536 63.663 62.100 0.045 0.000 1.163 106 T CB -0.072 68.829 68.868 0.055 0.000 0.861 106 T HN 0.356 nan 8.240 nan 0.000 0.443 107 K N 0.953 121.374 120.400 0.034 0.000 2.504 107 K HA 0.136 4.428 4.320 -0.047 0.000 0.195 107 K C 1.261 177.878 176.600 0.028 0.000 1.036 107 K CA 0.142 56.446 56.287 0.028 0.000 0.984 107 K CB -0.303 32.215 32.500 0.030 0.000 0.788 107 K HN 0.423 nan 8.250 nan 0.000 0.488 108 G N 1.021 109.841 108.800 0.033 0.000 2.532 108 G HA2 0.174 4.106 3.960 -0.047 0.000 0.291 108 G HA3 0.174 4.106 3.960 -0.047 0.000 0.291 108 G C -0.014 174.898 174.900 0.019 0.000 1.349 108 G CA -0.483 44.638 45.100 0.036 0.000 1.038 108 G HN 0.098 nan 8.290 nan 0.000 0.518 109 N N -0.469 118.236 118.700 0.009 0.000 2.595 109 N HA 0.239 4.951 4.740 -0.047 0.000 0.291 109 N C -0.855 174.637 175.510 -0.029 0.000 1.706 109 N CA -0.182 52.862 53.050 -0.010 0.000 0.867 109 N CB 1.291 39.767 38.487 -0.017 0.000 1.414 109 N HN 0.258 nan 8.380 nan 0.000 0.492 110 S N -0.015 115.672 115.700 -0.021 0.000 2.634 110 S HA 0.802 5.244 4.470 -0.047 0.000 0.296 110 S C -0.440 174.143 174.600 -0.029 0.000 1.104 110 S CA -0.675 57.497 58.200 -0.046 0.000 0.920 110 S CB 2.477 65.640 63.200 -0.061 0.000 1.111 110 S HN 0.225 nan 8.310 nan 0.000 0.493 111 A N 2.999 125.791 122.820 -0.046 0.000 3.030 111 A HA 0.579 4.871 4.320 -0.047 0.000 0.335 111 A C -2.913 174.635 177.584 -0.060 0.000 1.089 111 A CA -1.534 50.482 52.037 -0.035 0.000 0.807 111 A CB 0.118 19.107 19.000 -0.018 0.000 1.099 111 A HN 0.448 nan 8.150 nan 0.000 0.474 112 P HA 0.237 nan 4.420 nan 0.000 0.275 112 P C -0.202 177.026 177.300 -0.120 0.000 1.227 112 P CA 0.046 63.039 63.100 -0.179 0.000 0.781 112 P CB 1.103 32.566 31.700 -0.394 0.000 0.906 113 L N 3.562 124.724 121.223 -0.103 0.000 2.397 113 L HA 0.264 4.576 4.340 -0.047 0.000 0.271 113 L C 1.018 177.929 176.870 0.069 0.000 1.148 113 L CA -0.654 54.172 54.840 -0.023 0.000 0.825 113 L CB 0.245 42.247 42.059 -0.095 0.000 1.117 113 L HN 0.268 nan 8.230 nan 0.000 0.456 114 I N 4.667 125.331 120.570 0.156 0.000 2.379 114 I HA 0.141 4.283 4.170 -0.047 0.000 0.290 114 I C 0.076 176.330 176.117 0.228 0.000 1.063 114 I CA 0.062 61.505 61.300 0.238 0.000 1.351 114 I CB 0.460 38.615 38.000 0.258 0.000 1.410 114 I HN 0.451 nan 8.210 nan 0.000 0.505 115 I N 5.015 125.716 120.570 0.218 0.000 3.322 115 I HA 0.752 4.894 4.170 -0.047 0.000 0.313 115 I C -0.405 175.810 176.117 0.163 0.000 1.129 115 I CA -0.802 60.584 61.300 0.144 0.000 0.963 115 I CB 1.858 39.879 38.000 0.035 0.000 1.273 115 I HN 0.414 nan 8.210 nan 0.000 0.473 116 R N -0.392 120.175 120.500 0.112 0.000 2.829 116 R HA 0.358 4.670 4.340 -0.047 0.000 0.267 116 R C -1.187 175.180 176.300 0.112 0.000 1.051 116 R CA -0.922 55.230 56.100 0.086 0.000 0.927 116 R CB 1.424 31.781 30.300 0.095 0.000 1.292 116 R HN 0.777 nan 8.270 nan 0.000 0.445 117 E N 0.294 120.571 120.200 0.128 0.000 2.228 117 E HA -0.161 4.161 4.350 -0.047 0.000 0.213 117 E C -2.441 174.346 176.600 0.311 0.000 1.282 117 E CA 0.486 57.043 56.400 0.262 0.000 0.707 117 E CB -1.095 28.769 29.700 0.274 0.000 1.150 117 E HN 0.250 nan 8.360 nan 0.000 0.362 118 P HA 0.284 nan 4.420 nan 0.000 0.273 118 P C -0.187 177.156 177.300 0.071 0.000 1.250 118 P CA 0.043 63.254 63.100 0.185 0.000 0.793 118 P CB 0.405 32.301 31.700 0.326 0.000 1.011 119 F N -2.361 117.398 119.950 -0.319 0.000 2.740 119 F HA 0.568 5.070 4.527 -0.040 0.000 0.312 119 F C -1.910 173.656 175.800 -0.390 0.000 1.121 119 F CA -1.208 56.163 58.000 -1.049 0.000 0.977 119 F CB 0.151 38.682 39.000 -0.783 0.000 1.265 119 F HN 0.042 nan 8.300 nan 0.000 0.443 120 I N 2.640 122.988 120.570 -0.370 0.000 2.460 120 I HA 0.848 4.990 4.170 -0.047 0.000 0.298 120 I C -0.269 175.916 176.117 0.112 0.000 0.989 120 I CA -1.020 60.123 61.300 -0.262 0.000 1.173 120 I CB 1.909 39.359 38.000 -0.916 0.000 1.338 120 I HN 0.976 nan 8.210 nan 0.000 0.456 121 A N 4.819 127.853 122.820 0.356 0.000 2.449 121 A HA 0.784 5.076 4.320 -0.047 0.000 0.302 121 A C -1.243 176.697 177.584 0.593 0.000 1.048 121 A CA -0.427 51.936 52.037 0.543 0.000 0.708 121 A CB 1.358 20.793 19.000 0.725 0.000 1.274 121 A HN 0.757 nan 8.150 nan 0.000 0.410 122 c N 0.773 119.642 118.600 0.449 0.000 2.614 122 c HA 0.952 5.493 4.570 -0.047 0.000 0.320 122 c C 1.062 175.211 174.090 0.099 0.000 1.200 122 c CA 0.005 56.543 56.329 0.349 0.000 1.700 122 c CB 1.498 44.172 42.510 0.273 0.000 2.275 122 c HN 1.192 nan 8.230 nan 0.000 0.492 123 G N 1.002 109.766 108.800 -0.061 0.000 3.016 123 G HA2 0.605 4.536 3.960 -0.047 0.000 0.270 123 G HA3 0.605 4.536 3.960 -0.047 0.000 0.270 123 G C -2.169 172.570 174.900 -0.269 0.000 1.352 123 G CA -0.683 44.115 45.100 -0.503 0.000 1.060 123 G HN 0.411 nan 8.290 nan 0.000 0.538 124 P HA 0.016 nan 4.420 nan 0.000 0.220 124 P C 1.074 178.330 177.300 -0.074 0.000 1.148 124 P CA 1.331 64.356 63.100 -0.125 0.000 0.803 124 P CB 0.176 31.820 31.700 -0.093 0.000 0.782 125 K N -2.365 117.985 120.400 -0.083 0.000 2.425 125 K HA 0.279 4.570 4.320 -0.047 0.000 0.201 125 K C 0.746 177.360 176.600 0.023 0.000 1.128 125 K CA -0.111 56.166 56.287 -0.016 0.000 1.000 125 K CB 0.921 33.418 32.500 -0.005 0.000 0.961 125 K HN -0.038 nan 8.250 nan 0.000 0.555 126 E N 0.485 120.717 120.200 0.053 0.000 2.356 126 E HA 0.348 4.669 4.350 -0.047 0.000 0.275 126 E C -1.548 175.163 176.600 0.185 0.000 0.904 126 E CA -0.961 55.506 56.400 0.111 0.000 0.757 126 E CB 2.352 32.141 29.700 0.148 0.000 1.232 126 E HN 0.152 nan 8.360 nan 0.000 0.442 127 c N 3.247 121.927 118.600 0.135 0.000 2.322 127 c HA 0.485 5.027 4.570 -0.047 0.000 0.324 127 c C -0.257 173.845 174.090 0.021 0.000 1.284 127 c CA -0.667 55.751 56.329 0.149 0.000 1.606 127 c CB 0.391 42.972 42.510 0.119 0.000 2.251 127 c HN 0.525 nan 8.230 nan 0.000 0.502 128 K N 1.686 122.063 120.400 -0.039 0.000 2.182 128 K HA 0.329 4.620 4.320 -0.047 0.000 0.262 128 K C -0.478 175.841 176.600 -0.468 0.000 0.957 128 K CA -0.357 55.676 56.287 -0.424 0.000 0.842 128 K CB 1.214 33.144 32.500 -0.951 0.000 1.099 128 K HN 0.817 nan 8.250 nan 0.000 0.438 129 H N 3.977 122.679 119.070 -0.613 0.000 2.641 129 H HA 0.233 4.759 4.556 -0.049 0.000 0.295 129 H C -1.067 173.879 175.328 -0.638 0.000 1.070 129 H CA -0.742 55.019 56.048 -0.480 0.000 1.257 129 H CB 0.307 29.896 29.762 -0.288 0.000 1.393 129 H HN 0.342 nan 8.280 nan 0.000 0.464 130 F N 3.029 122.678 119.950 -0.502 0.000 2.403 130 F HA 0.638 5.143 4.527 -0.036 0.000 0.326 130 F C 0.336 175.739 175.800 -0.661 0.000 1.081 130 F CA -0.171 57.372 58.000 -0.762 0.000 1.041 130 F CB 1.812 39.965 39.000 -1.412 0.000 1.234 130 F HN 0.618 nan 8.300 nan 0.000 0.503 131 A N 1.348 124.022 122.820 -0.244 0.000 2.601 131 A HA 0.716 5.008 4.320 -0.047 0.000 0.291 131 A C -1.958 175.607 177.584 -0.032 0.000 1.075 131 A CA -0.793 51.172 52.037 -0.119 0.000 0.671 131 A CB 1.146 20.034 19.000 -0.187 0.000 1.277 131 A HN 0.666 nan 8.150 nan 0.000 0.417 132 L N 1.618 122.862 121.223 0.035 0.000 2.262 132 L HA 0.468 4.780 4.340 -0.047 0.000 0.288 132 L C 0.446 177.293 176.870 -0.038 0.000 1.035 132 L CA -0.329 54.525 54.840 0.023 0.000 0.820 132 L CB 1.450 43.554 42.059 0.076 0.000 1.204 132 L HN 0.788 nan 8.230 nan 0.000 0.424 133 T N 0.872 115.381 114.554 -0.074 0.000 2.909 133 T HA 0.198 4.520 4.350 -0.047 0.000 0.286 133 T C 0.929 175.625 174.700 -0.007 0.000 1.002 133 T CA -0.311 61.756 62.100 -0.055 0.000 1.074 133 T CB 0.533 69.303 68.868 -0.164 0.000 0.984 133 T HN 0.490 nan 8.240 nan 0.000 0.495 134 H N 3.352 122.526 119.070 0.172 0.000 2.533 134 H HA 0.051 4.579 4.556 -0.047 0.000 0.271 134 H C -0.160 175.354 175.328 0.310 0.000 1.000 134 H CA 0.155 56.345 56.048 0.237 0.000 1.149 134 H CB -0.111 29.782 29.762 0.218 0.000 1.375 134 H HN 0.810 nan 8.280 nan 0.000 0.582 135 Y N -0.303 120.127 120.300 0.217 0.000 3.477 135 Y HA -0.231 4.293 4.550 -0.043 0.000 0.216 135 Y C -0.039 175.935 175.900 0.124 0.000 1.296 135 Y CA 0.278 58.484 58.100 0.177 0.000 1.535 135 Y CB -1.411 37.116 38.460 0.111 0.000 1.482 135 Y HN 0.389 nan 8.280 nan 0.000 0.597 136 A N -0.331 122.667 122.820 0.297 0.000 2.566 136 A HA 1.026 5.318 4.320 -0.047 0.000 0.292 136 A C -0.841 176.880 177.584 0.228 0.000 1.112 136 A CA -0.188 52.022 52.037 0.288 0.000 0.707 136 A CB 1.436 20.653 19.000 0.362 0.000 1.302 136 A HN 1.199 nan 8.150 nan 0.000 0.409 137 A N -0.073 122.879 122.820 0.219 0.000 2.479 137 A HA 0.795 5.087 4.320 -0.047 0.000 0.296 137 A C -0.910 176.774 177.584 0.166 0.000 1.121 137 A CA -0.512 51.612 52.037 0.145 0.000 0.743 137 A CB 1.556 20.607 19.000 0.085 0.000 1.323 137 A HN 0.827 nan 8.150 nan 0.000 0.415 138 Q N 1.185 121.014 119.800 0.048 0.000 2.333 138 Q HA 0.480 4.792 4.340 -0.047 0.000 0.265 138 Q C -2.667 173.310 176.000 -0.039 0.000 0.989 138 Q CA -2.105 53.667 55.803 -0.052 0.000 0.842 138 Q CB 2.120 30.555 28.738 -0.505 0.000 1.262 138 Q HN 0.520 nan 8.270 nan 0.000 0.451 139 P HA 0.374 nan 4.420 nan 0.000 0.282 139 P C -0.672 176.672 177.300 0.073 0.000 1.249 139 P CA 0.038 63.197 63.100 0.098 0.000 0.806 139 P CB 1.718 33.456 31.700 0.065 0.000 0.984 140 G N -0.016 108.781 108.800 -0.005 0.000 2.846 140 G HA2 0.556 4.488 3.960 -0.047 0.000 0.299 140 G HA3 0.556 4.488 3.960 -0.047 0.000 0.299 140 G C -0.306 174.275 174.900 -0.532 0.000 1.242 140 G CA -0.247 44.759 45.100 -0.157 0.000 0.800 140 G HN 0.483 nan 8.290 nan 0.000 0.538 141 G N -1.670 106.823 108.800 -0.513 0.000 3.815 141 G HA2 0.339 4.271 3.960 -0.047 0.000 0.265 141 G HA3 0.339 4.271 3.960 -0.047 0.000 0.265 141 G C -0.433 174.036 174.900 -0.719 0.000 1.026 141 G CA 0.073 44.772 45.100 -0.669 0.000 0.868 141 G HN 0.336 nan 8.290 nan 0.000 0.476 142 Y N 0.656 120.857 120.300 -0.165 0.000 2.722 142 Y HA 0.365 4.886 4.550 -0.048 0.000 0.314 142 Y C 1.162 177.161 175.900 0.164 0.000 1.008 142 Y CA -1.240 56.868 58.100 0.013 0.000 1.294 142 Y CB 0.077 38.579 38.460 0.071 0.000 1.231 142 Y HN 0.084 nan 8.280 nan 0.000 0.558 143 Y N -0.505 119.884 120.300 0.147 0.000 2.293 143 Y HA -0.159 4.362 4.550 -0.049 0.000 0.291 143 Y C 1.217 177.170 175.900 0.088 0.000 1.137 143 Y CA 0.003 58.189 58.100 0.143 0.000 1.202 143 Y CB -0.592 37.964 38.460 0.160 0.000 0.990 143 Y HN 0.233 nan 8.280 nan 0.000 0.537 144 N N 0.546 119.378 118.700 0.220 0.000 2.429 144 N HA 0.239 4.950 4.740 -0.047 0.000 0.271 144 N C 0.901 176.467 175.510 0.092 0.000 1.272 144 N CA 1.303 54.427 53.050 0.124 0.000 0.921 144 N CB 0.077 38.617 38.487 0.089 0.000 1.128 144 N HN 0.509 nan 8.380 nan 0.000 0.481 145 G N 1.882 110.698 108.800 0.028 0.000 2.163 145 G HA2 -0.272 3.660 3.960 -0.047 0.000 0.213 145 G HA3 -0.272 3.660 3.960 -0.047 0.000 0.213 145 G C 0.801 175.600 174.900 -0.169 0.000 0.991 145 G CA 0.457 45.548 45.100 -0.014 0.000 0.653 145 G HN 0.715 nan 8.290 nan 0.000 0.518 146 T N -2.325 112.080 114.554 -0.247 0.000 3.100 146 T HA 0.247 4.569 4.350 -0.047 0.000 0.253 146 T C 1.815 176.263 174.700 -0.419 0.000 1.118 146 T CA 0.946 62.650 62.100 -0.660 0.000 1.058 146 T CB 0.049 68.794 68.868 -0.205 0.000 0.953 146 T HN 0.326 nan 8.240 nan 0.000 0.515 147 R N 0.859 121.192 120.500 -0.278 0.000 2.297 147 R HA 0.251 4.563 4.340 -0.047 0.000 0.197 147 R C 1.469 177.659 176.300 -0.182 0.000 0.943 147 R CA 0.178 56.039 56.100 -0.397 0.000 1.038 147 R CB -0.091 29.974 30.300 -0.391 0.000 0.957 147 R HN 0.528 nan 8.270 nan 0.000 0.484 148 G N -0.154 108.598 108.800 -0.080 0.000 2.588 148 G HA2 0.005 3.937 3.960 -0.047 0.000 0.278 148 G HA3 0.005 3.937 3.960 -0.047 0.000 0.278 148 G C -0.101 174.891 174.900 0.153 0.000 1.307 148 G CA -0.325 44.791 45.100 0.027 0.000 1.016 148 G HN 0.010 nan 8.290 nan 0.000 0.503 149 D N -1.020 119.445 120.400 0.108 0.000 3.099 149 D HA 0.081 4.692 4.640 -0.047 0.000 0.291 149 D C 0.667 176.992 176.300 0.042 0.000 1.209 149 D CA 0.326 54.395 54.000 0.115 0.000 1.032 149 D CB 0.559 41.391 40.800 0.053 0.000 1.324 149 D HN 0.250 nan 8.370 nan 0.000 0.440 150 R N 1.726 122.122 120.500 -0.173 0.000 2.233 150 R HA 0.401 4.713 4.340 -0.047 0.000 0.334 150 R C -0.518 175.690 176.300 -0.155 0.000 1.037 150 R CA -0.387 55.443 56.100 -0.451 0.000 0.920 150 R CB 0.633 30.138 30.300 -1.325 0.000 1.137 150 R HN 0.200 nan 8.270 nan 0.000 0.492 151 N N -0.226 118.535 118.700 0.101 0.000 2.577 151 N HA 0.225 4.937 4.740 -0.047 0.000 0.285 151 N C -0.158 175.507 175.510 0.259 0.000 1.309 151 N CA -1.163 51.983 53.050 0.160 0.000 0.798 151 N CB 1.131 39.724 38.487 0.177 0.000 1.463 151 N HN 0.087 nan 8.380 nan 0.000 0.518 152 K N -0.470 120.045 120.400 0.192 0.000 2.555 152 K HA 0.199 4.490 4.320 -0.047 0.000 0.193 152 K C 0.578 177.282 176.600 0.173 0.000 1.032 152 K CA 0.640 57.029 56.287 0.171 0.000 1.004 152 K CB -0.296 32.269 32.500 0.108 0.000 0.804 152 K HN 0.457 nan 8.250 nan 0.000 0.496 153 L N -0.325 121.024 121.223 0.210 0.000 2.590 153 L HA 0.136 4.448 4.340 -0.047 0.000 0.227 153 L C 0.691 177.862 176.870 0.502 0.000 1.099 153 L CA -0.349 54.644 54.840 0.256 0.000 0.872 153 L CB 0.283 42.436 42.059 0.157 0.000 1.088 153 L HN -0.045 nan 8.230 nan 0.000 0.479 154 R N 0.192 120.911 120.500 0.365 0.000 2.570 154 R HA 0.117 4.429 4.340 -0.047 0.000 0.277 154 R C -1.035 175.445 176.300 0.300 0.000 1.039 154 R CA 0.553 56.829 56.100 0.292 0.000 1.065 154 R CB 0.105 30.529 30.300 0.206 0.000 0.964 154 R HN 0.041 nan 8.270 nan 0.000 0.428 155 H N 1.861 121.006 119.070 0.126 0.000 2.894 155 H HA 0.298 4.827 4.556 -0.046 0.000 0.367 155 H C -1.284 174.027 175.328 -0.029 0.000 1.144 155 H CA -0.806 55.296 56.048 0.091 0.000 1.180 155 H CB 1.352 31.217 29.762 0.172 0.000 1.758 155 H HN 0.362 nan 8.280 nan 0.000 0.541 156 L N 4.185 125.456 121.223 0.081 0.000 2.418 156 L HA 0.331 4.643 4.340 -0.047 0.000 0.274 156 L C -0.715 176.168 176.870 0.022 0.000 1.135 156 L CA 0.050 54.933 54.840 0.071 0.000 0.870 156 L CB -0.711 41.414 42.059 0.110 0.000 1.154 156 L HN 0.593 nan 8.230 nan 0.000 0.462 157 I N 1.973 122.486 120.570 -0.095 0.000 3.108 157 I HA 0.951 5.092 4.170 -0.047 0.000 0.312 157 I C -0.403 175.621 176.117 -0.155 0.000 1.095 157 I CA -0.482 60.646 61.300 -0.286 0.000 1.000 157 I CB 2.229 39.818 38.000 -0.685 0.000 1.229 157 I HN 0.587 nan 8.210 nan 0.000 0.454 158 S N 2.009 117.532 115.700 -0.295 0.000 2.550 158 S HA 0.923 5.365 4.470 -0.047 0.000 0.270 158 S C -0.879 173.469 174.600 -0.420 0.000 1.145 158 S CA -0.207 57.719 58.200 -0.456 0.000 0.852 158 S CB 1.547 64.414 63.200 -0.555 0.000 1.119 158 S HN 1.830 nan 8.310 nan 0.000 0.465 159 V N -0.793 118.861 119.914 -0.433 0.000 3.130 159 V HA 0.691 4.783 4.120 -0.047 0.000 0.310 159 V C -0.383 175.542 176.094 -0.282 0.000 1.158 159 V CA -1.293 60.828 62.300 -0.299 0.000 1.029 159 V CB 1.567 33.257 31.823 -0.223 0.000 1.057 159 V HN 1.236 nan 8.190 nan 0.000 0.436 160 K N 1.722 122.006 120.400 -0.193 0.000 2.412 160 K HA 0.292 4.584 4.320 -0.047 0.000 0.281 160 K C -0.348 176.194 176.600 -0.097 0.000 1.027 160 K CA -0.515 55.685 56.287 -0.144 0.000 0.989 160 K CB 0.853 33.298 32.500 -0.092 0.000 0.935 160 K HN 0.784 nan 8.250 nan 0.000 0.475 161 L N 4.810 125.984 121.223 -0.082 0.000 2.559 161 L HA 0.118 4.430 4.340 -0.047 0.000 0.274 161 L C 0.992 177.846 176.870 -0.026 0.000 1.205 161 L CA 2.111 56.922 54.840 -0.049 0.000 0.907 161 L CB 0.341 42.361 42.059 -0.065 0.000 1.153 161 L HN 1.005 nan 8.230 nan 0.000 0.490 162 G N 2.739 111.534 108.800 -0.009 0.000 2.253 162 G HA2 -0.178 3.754 3.960 -0.047 0.000 0.209 162 G HA3 -0.178 3.754 3.960 -0.047 0.000 0.209 162 G C 0.176 175.077 174.900 0.001 0.000 0.997 162 G CA -0.166 44.934 45.100 -0.001 0.000 0.640 162 G HN 0.551 nan 8.290 nan 0.000 0.496 163 K N 1.093 121.487 120.400 -0.011 0.000 2.130 163 K HA 0.555 4.847 4.320 -0.047 0.000 0.268 163 K C 0.470 177.063 176.600 -0.013 0.000 0.983 163 K CA -0.877 55.392 56.287 -0.030 0.000 0.893 163 K CB 1.610 34.071 32.500 -0.065 0.000 1.066 163 K HN 0.143 nan 8.250 nan 0.000 0.450 164 I N 5.032 125.588 120.570 -0.024 0.000 2.517 164 I HA 0.031 4.173 4.170 -0.047 0.000 0.285 164 I C -1.826 174.245 176.117 -0.076 0.000 1.106 164 I CA -2.372 58.921 61.300 -0.011 0.000 1.402 164 I CB 0.133 38.126 38.000 -0.012 0.000 1.399 164 I HN 0.154 nan 8.210 nan 0.000 0.535 165 P HA 0.115 nan 4.420 nan 0.000 0.260 165 P C -0.138 177.069 177.300 -0.157 0.000 1.651 165 P CA -0.137 62.858 63.100 -0.176 0.000 1.139 165 P CB -0.246 31.291 31.700 -0.272 0.000 1.756 166 T N -1.604 112.872 114.554 -0.129 0.000 2.922 166 T HA 0.275 4.597 4.350 -0.047 0.000 0.281 166 T C 1.456 176.112 174.700 -0.073 0.000 1.005 166 T CA -0.729 61.310 62.100 -0.103 0.000 0.982 166 T CB 0.419 69.228 68.868 -0.100 0.000 1.158 166 T HN -0.078 nan 8.240 nan 0.000 0.566 167 V N 1.120 121.012 119.914 -0.036 0.000 2.282 167 V HA -0.177 3.915 4.120 -0.047 0.000 0.249 167 V C 2.708 178.807 176.094 0.009 0.000 1.057 167 V CA 2.174 64.483 62.300 0.014 0.000 1.032 167 V CB -0.970 30.856 31.823 0.004 0.000 0.645 167 V HN 0.913 nan 8.190 nan 0.000 0.447 168 E N -0.415 119.765 120.200 -0.033 0.000 2.122 168 E HA -0.113 4.209 4.350 -0.047 0.000 0.190 168 E C 2.067 178.633 176.600 -0.057 0.000 0.977 168 E CA 0.699 57.072 56.400 -0.045 0.000 0.820 168 E CB -0.201 29.466 29.700 -0.056 0.000 0.770 168 E HN 0.508 nan 8.360 nan 0.000 0.462 169 N N 0.890 119.545 118.700 -0.076 0.000 2.188 169 N HA -0.042 4.670 4.740 -0.047 0.000 0.184 169 N C 0.523 175.964 175.510 -0.115 0.000 1.018 169 N CA 0.498 53.490 53.050 -0.096 0.000 0.858 169 N CB -0.035 38.386 38.487 -0.109 0.000 0.989 169 N HN -0.075 nan 8.380 nan 0.000 0.426 170 S N 0.317 115.947 115.700 -0.117 0.000 2.584 170 S HA 0.242 4.684 4.470 -0.047 0.000 0.270 170 S C 0.347 174.876 174.600 -0.119 0.000 1.346 170 S CA -0.378 57.715 58.200 -0.178 0.000 1.018 170 S CB 1.258 64.304 63.200 -0.258 0.000 0.899 170 S HN 0.204 nan 8.310 nan 0.000 0.542 171 I N 1.239 121.669 120.570 -0.233 0.000 2.509 171 I HA 0.487 4.629 4.170 -0.047 0.000 0.293 171 I C -1.544 174.382 176.117 -0.319 0.000 1.020 171 I CA -1.008 60.164 61.300 -0.213 0.000 1.088 171 I CB 0.893 38.683 38.000 -0.350 0.000 1.267 171 I HN 0.493 nan 8.210 nan 0.000 0.430 172 F N 6.644 126.369 119.950 -0.376 0.000 2.404 172 F HA 0.340 4.832 4.527 -0.059 0.000 0.358 172 F C 1.249 176.892 175.800 -0.262 0.000 1.120 172 F CA -0.406 57.438 58.000 -0.261 0.000 1.144 172 F CB 0.715 39.605 39.000 -0.182 0.000 1.133 172 F HN 0.562 nan 8.300 nan 0.000 0.495 173 H N 3.697 122.785 119.070 0.030 0.000 2.344 173 H HA 0.197 4.727 4.556 -0.043 0.000 0.307 173 H C 0.427 175.800 175.328 0.075 0.000 1.057 173 H CA 1.272 57.256 56.048 -0.107 0.000 1.373 173 H CB 0.512 30.081 29.762 -0.323 0.000 1.421 173 H HN 0.564 nan 8.280 nan 0.000 0.532 174 M N -1.492 118.273 119.600 0.275 0.000 2.694 174 M HA 0.578 5.029 4.480 -0.047 0.000 0.276 174 M C -1.576 174.653 176.300 -0.118 0.000 1.167 174 M CA -0.980 54.449 55.300 0.214 0.000 0.849 174 M CB 2.301 35.052 32.600 0.251 0.000 1.705 174 M HN -0.064 nan 8.290 nan 0.000 0.504 175 A N 1.757 124.345 122.820 -0.387 0.000 2.524 175 A HA 0.693 4.984 4.320 -0.047 0.000 0.250 175 A C 0.020 177.396 177.584 -0.347 0.000 1.078 175 A CA 0.502 52.100 52.037 -0.732 0.000 0.761 175 A CB -0.625 18.128 19.000 -0.411 0.000 1.012 175 A HN 1.729 nan 8.150 nan 0.000 0.500 176 A N 2.930 125.582 122.820 -0.281 0.000 2.555 176 A HA 0.590 4.881 4.320 -0.047 0.000 0.297 176 A C -0.117 177.412 177.584 -0.092 0.000 1.060 176 A CA -0.360 51.531 52.037 -0.243 0.000 0.710 176 A CB 0.595 19.516 19.000 -0.132 0.000 1.282 176 A HN 1.475 nan 8.150 nan 0.000 0.399 177 W N 1.327 122.630 121.300 0.006 0.000 3.005 177 W HA 0.542 5.173 4.660 -0.047 0.000 0.374 177 W C -0.024 176.519 176.519 0.040 0.000 1.076 177 W CA 0.243 57.598 57.345 0.017 0.000 1.794 177 W CB 0.169 29.644 29.460 0.026 0.000 1.113 177 W HN 0.771 nan 8.180 nan 0.000 0.584 178 S N 0.341 116.125 115.700 0.140 0.000 2.543 178 S HA 0.723 5.165 4.470 -0.047 0.000 0.271 178 S C -0.594 174.015 174.600 0.014 0.000 1.148 178 S CA -0.012 58.276 58.200 0.146 0.000 0.914 178 S CB 1.465 64.782 63.200 0.195 0.000 1.096 178 S HN 0.308 nan 8.310 nan 0.000 0.471 179 G N 1.070 109.894 108.800 0.040 0.000 2.682 179 G HA2 0.794 4.726 3.960 -0.047 0.000 0.290 179 G HA3 0.794 4.726 3.960 -0.047 0.000 0.290 179 G C -1.202 173.626 174.900 -0.119 0.000 1.425 179 G CA -0.273 44.840 45.100 0.022 0.000 0.807 179 G HN 1.093 nan 8.290 nan 0.000 0.482 180 S N -1.957 113.686 115.700 -0.094 0.000 2.611 180 S HA 0.870 5.311 4.470 -0.047 0.000 0.270 180 S C -1.270 173.277 174.600 -0.089 0.000 1.131 180 S CA 0.468 58.495 58.200 -0.289 0.000 0.826 180 S CB 1.246 64.277 63.200 -0.282 0.000 1.095 180 S HN 2.407 nan 8.310 nan 0.000 0.461 181 A N 0.644 123.403 122.820 -0.102 0.000 2.612 181 A HA 0.860 5.152 4.320 -0.047 0.000 0.293 181 A C -0.958 176.651 177.584 0.042 0.000 1.075 181 A CA -0.181 51.761 52.037 -0.159 0.000 0.680 181 A CB 0.599 19.193 19.000 -0.676 0.000 1.279 181 A HN 2.184 nan 8.150 nan 0.000 0.411 182 c N -0.585 118.070 118.600 0.092 0.000 3.241 182 c HA 0.791 5.333 4.570 -0.047 0.000 0.348 182 c C -0.675 173.338 174.090 -0.130 0.000 1.180 182 c CA -0.780 55.601 56.329 0.087 0.000 1.273 182 c CB 0.329 42.864 42.510 0.041 0.000 1.620 182 c HN 1.215 nan 8.230 nan 0.000 0.510 183 H N 0.977 119.746 119.070 -0.501 0.000 2.487 183 H HA 0.526 5.053 4.556 -0.048 0.000 0.333 183 H C 0.516 175.670 175.328 -0.289 0.000 1.114 183 H CA 0.534 56.140 56.048 -0.737 0.000 1.310 183 H CB 1.309 30.371 29.762 -1.168 0.000 1.462 183 H HN 0.845 nan 8.280 nan 0.000 0.516 184 D N 2.192 122.404 120.400 -0.314 0.000 2.440 184 D HA 0.172 4.783 4.640 -0.047 0.000 0.216 184 D C 1.436 177.856 176.300 0.200 0.000 1.150 184 D CA 0.434 54.441 54.000 0.011 0.000 0.832 184 D CB 0.369 41.217 40.800 0.079 0.000 0.992 184 D HN 0.838 nan 8.370 nan 0.000 0.502 185 G N 0.893 109.839 108.800 0.243 0.000 2.345 185 G HA2 -0.347 3.585 3.960 -0.047 0.000 0.218 185 G HA3 -0.347 3.585 3.960 -0.047 0.000 0.218 185 G C 1.204 176.182 174.900 0.131 0.000 1.058 185 G CA 0.311 45.548 45.100 0.228 0.000 0.632 185 G HN 0.402 nan 8.290 nan 0.000 0.508 186 K N 0.024 120.390 120.400 -0.057 0.000 2.306 186 K HA 0.428 4.720 4.320 -0.047 0.000 0.200 186 K C 0.680 177.120 176.600 -0.266 0.000 1.083 186 K CA 0.989 57.189 56.287 -0.145 0.000 0.959 186 K CB 0.730 33.079 32.500 -0.251 0.000 0.994 186 K HN 0.355 nan 8.250 nan 0.000 0.492 187 E N -0.826 119.021 120.200 -0.589 0.000 2.423 187 E HA 0.186 4.507 4.350 -0.047 0.000 0.280 187 E C -1.936 174.094 176.600 -0.949 0.000 1.030 187 E CA -0.709 55.262 56.400 -0.715 0.000 0.812 187 E CB 0.646 29.912 29.700 -0.722 0.000 1.313 187 E HN -0.005 nan 8.360 nan 0.000 0.456 188 W N 1.639 122.580 121.300 -0.599 0.000 2.311 188 W HA 0.390 5.027 4.660 -0.038 0.000 0.310 188 W C -0.095 176.026 176.519 -0.664 0.000 1.274 188 W CA -0.094 56.916 57.345 -0.558 0.000 1.215 188 W CB 1.513 30.652 29.460 -0.535 0.000 1.227 188 W HN 0.200 nan 8.180 nan 0.000 0.523 189 T N 4.145 118.558 114.554 -0.236 0.000 2.767 189 T HA 0.331 4.653 4.350 -0.047 0.000 0.288 189 T C -1.050 173.466 174.700 -0.308 0.000 0.963 189 T CA -0.374 61.660 62.100 -0.108 0.000 1.019 189 T CB 0.255 69.154 68.868 0.053 0.000 0.923 189 T HN 0.053 nan 8.240 nan 0.000 0.468 190 Y N 2.300 122.623 120.300 0.037 0.000 2.352 190 Y HA 0.649 5.171 4.550 -0.048 0.000 0.339 190 Y C -0.059 175.809 175.900 -0.053 0.000 0.992 190 Y CA -1.264 56.791 58.100 -0.075 0.000 1.100 190 Y CB 0.827 39.190 38.460 -0.162 0.000 1.192 190 Y HN 0.444 nan 8.280 nan 0.000 0.458 191 I N 2.165 122.769 120.570 0.056 0.000 2.530 191 I HA 0.796 4.938 4.170 -0.047 0.000 0.297 191 I C 0.091 176.205 176.117 -0.004 0.000 1.011 191 I CA -0.342 60.964 61.300 0.010 0.000 1.107 191 I CB 2.298 40.272 38.000 -0.044 0.000 1.285 191 I HN 0.766 nan 8.210 nan 0.000 0.436 192 G N 4.576 113.356 108.800 -0.033 0.000 2.734 192 G HA2 0.567 4.499 3.960 -0.047 0.000 0.293 192 G HA3 0.567 4.499 3.960 -0.047 0.000 0.293 192 G C -1.765 173.020 174.900 -0.192 0.000 1.422 192 G CA -0.420 44.627 45.100 -0.089 0.000 1.177 192 G HN 0.322 nan 8.290 nan 0.000 0.565 193 V N 3.365 123.083 119.914 -0.326 0.000 2.427 193 V HA 0.651 4.742 4.120 -0.047 0.000 0.286 193 V C -0.346 175.089 176.094 -1.100 0.000 1.034 193 V CA -0.439 61.528 62.300 -0.555 0.000 0.893 193 V CB 1.330 32.840 31.823 -0.523 0.000 0.982 193 V HN 0.970 nan 8.190 nan 0.000 0.452 194 D N 2.683 122.534 120.400 -0.915 0.000 2.837 194 D HA 0.819 5.431 4.640 -0.047 0.000 0.294 194 D C 0.006 176.127 176.300 -0.298 0.000 1.158 194 D CA -0.028 53.333 54.000 -1.065 0.000 1.073 194 D CB 1.725 42.197 40.800 -0.547 0.000 1.419 194 D HN 1.103 nan 8.370 nan 0.000 0.584 195 G N -0.963 107.930 108.800 0.155 0.000 2.408 195 G HA2 0.184 4.116 3.960 -0.047 0.000 0.682 195 G HA3 0.184 4.116 3.960 -0.047 0.000 0.682 195 G C -2.993 172.129 174.900 0.370 0.000 1.303 195 G CA -0.535 44.698 45.100 0.222 0.000 0.966 195 G HN 0.645 nan 8.290 nan 0.000 0.560 196 P HA 0.251 nan 4.420 nan 0.000 0.272 196 P C 0.757 178.159 177.300 0.169 0.000 1.230 196 P CA 0.021 63.219 63.100 0.163 0.000 0.788 196 P CB 0.827 32.587 31.700 0.100 0.000 0.949 197 E N 0.997 121.238 120.200 0.068 0.000 2.118 197 E HA -0.217 4.105 4.350 -0.047 0.000 0.195 197 E C 1.293 177.921 176.600 0.047 0.000 0.992 197 E CA 1.778 58.186 56.400 0.013 0.000 0.804 197 E CB -0.294 29.373 29.700 -0.056 0.000 0.741 197 E HN 0.664 nan 8.360 nan 0.000 0.458 198 N N -0.689 118.039 118.700 0.047 0.000 2.270 198 N HA -0.029 4.683 4.740 -0.047 0.000 0.198 198 N C 0.533 176.073 175.510 0.050 0.000 1.117 198 N CA 0.059 53.130 53.050 0.035 0.000 0.845 198 N CB 0.460 38.960 38.487 0.022 0.000 0.980 198 N HN -0.116 nan 8.380 nan 0.000 0.486 199 N N 0.287 119.036 118.700 0.082 0.000 2.600 199 N HA 0.179 4.890 4.740 -0.047 0.000 0.246 199 N C -0.936 174.651 175.510 0.128 0.000 1.454 199 N CA -0.165 52.940 53.050 0.093 0.000 1.120 199 N CB 0.473 39.007 38.487 0.078 0.000 1.478 199 N HN 0.355 nan 8.380 nan 0.000 0.541 200 A N 0.390 123.313 122.820 0.170 0.000 2.407 200 A HA 0.526 4.818 4.320 -0.047 0.000 0.257 200 A C -0.177 177.455 177.584 0.081 0.000 1.131 200 A CA 0.152 52.308 52.037 0.199 0.000 0.803 200 A CB 0.265 19.500 19.000 0.391 0.000 1.083 200 A HN 0.479 nan 8.150 nan 0.000 0.512 201 L N -0.643 120.565 121.223 -0.025 0.000 2.580 201 L HA 0.524 4.836 4.340 -0.047 0.000 0.266 201 L C -1.065 175.720 176.870 -0.141 0.000 0.955 201 L CA -0.258 54.531 54.840 -0.085 0.000 0.886 201 L CB 1.625 43.627 42.059 -0.095 0.000 1.263 201 L HN 0.728 nan 8.230 nan 0.000 0.406 202 L N 5.060 126.233 121.223 -0.083 0.000 2.331 202 L HA 0.499 4.811 4.340 -0.047 0.000 0.278 202 L C -0.683 176.152 176.870 -0.058 0.000 1.106 202 L CA 0.149 54.945 54.840 -0.073 0.000 0.824 202 L CB 0.309 42.372 42.059 0.007 0.000 1.142 202 L HN 0.651 nan 8.230 nan 0.000 0.443 203 K N 6.169 126.538 120.400 -0.051 0.000 2.318 203 K HA 0.618 4.910 4.320 -0.047 0.000 0.249 203 K C -1.316 175.314 176.600 0.049 0.000 0.942 203 K CA -0.668 55.626 56.287 0.011 0.000 0.808 203 K CB 2.447 34.968 32.500 0.034 0.000 1.189 203 K HN 0.472 nan 8.250 nan 0.000 0.428 204 I N 1.760 122.380 120.570 0.085 0.000 2.465 204 I HA 0.335 4.477 4.170 -0.047 0.000 0.291 204 I C -0.687 175.502 176.117 0.120 0.000 1.014 204 I CA -0.724 60.627 61.300 0.085 0.000 1.093 204 I CB 1.993 40.021 38.000 0.047 0.000 1.267 204 I HN 0.418 nan 8.210 nan 0.000 0.431 205 K N 5.306 125.773 120.400 0.112 0.000 2.463 205 K HA 0.379 4.671 4.320 -0.047 0.000 0.255 205 K C -1.872 174.860 176.600 0.219 0.000 0.942 205 K CA -0.646 55.663 56.287 0.038 0.000 0.814 205 K CB 1.521 33.936 32.500 -0.142 0.000 1.122 205 K HN 0.501 nan 8.250 nan 0.000 0.425 206 Y N 4.646 124.967 120.300 0.035 0.000 2.417 206 Y HA 0.320 4.844 4.550 -0.043 0.000 0.336 206 Y C 0.745 176.709 175.900 0.105 0.000 0.961 206 Y CA 0.856 58.985 58.100 0.049 0.000 1.215 206 Y CB 0.894 39.367 38.460 0.021 0.000 1.120 206 Y HN 1.016 nan 8.280 nan 0.000 0.499 207 G N 4.879 113.657 108.800 -0.037 0.000 2.677 207 G HA2 -0.371 3.561 3.960 -0.047 0.000 0.321 207 G HA3 -0.371 3.561 3.960 -0.047 0.000 0.321 207 G C 1.023 176.027 174.900 0.173 0.000 1.181 207 G CA 0.865 46.031 45.100 0.110 0.000 0.965 207 G HN 0.514 nan 8.290 nan 0.000 0.548 208 E N 1.508 121.750 120.200 0.071 0.000 2.340 208 E HA 0.428 4.750 4.350 -0.047 0.000 0.194 208 E C 1.560 178.135 176.600 -0.041 0.000 0.996 208 E CA 0.810 57.223 56.400 0.022 0.000 0.869 208 E CB 0.074 29.801 29.700 0.045 0.000 0.835 208 E HN 0.896 nan 8.360 nan 0.000 0.493 209 A N 0.951 123.777 122.820 0.011 0.000 2.331 209 A HA 0.370 4.662 4.320 -0.047 0.000 0.283 209 A C -0.871 176.684 177.584 -0.049 0.000 1.142 209 A CA -0.335 51.730 52.037 0.046 0.000 0.812 209 A CB -0.090 18.986 19.000 0.127 0.000 1.074 209 A HN 0.006 nan 8.150 nan 0.000 0.497 210 Y N 1.672 122.040 120.300 0.113 0.000 2.393 210 Y HA 0.265 4.787 4.550 -0.047 0.000 0.338 210 Y C 1.700 177.650 175.900 0.083 0.000 1.029 210 Y CA 0.658 58.817 58.100 0.097 0.000 1.239 210 Y CB 1.056 39.556 38.460 0.066 0.000 1.170 210 Y HN 0.798 nan 8.280 nan 0.000 0.515 211 T N -2.386 112.273 114.554 0.175 0.000 2.978 211 T HA 0.209 4.531 4.350 -0.047 0.000 0.248 211 T C 0.008 174.753 174.700 0.074 0.000 1.018 211 T CA 0.153 62.317 62.100 0.107 0.000 1.026 211 T CB 0.554 69.462 68.868 0.067 0.000 1.032 211 T HN 0.490 nan 8.240 nan 0.000 0.485 212 D N 0.378 120.826 120.400 0.080 0.000 2.694 212 D HA 0.447 5.059 4.640 -0.047 0.000 0.260 212 D C -1.438 174.889 176.300 0.045 0.000 1.250 212 D CA -0.068 53.963 54.000 0.052 0.000 0.763 212 D CB 2.139 42.956 40.800 0.028 0.000 1.311 212 D HN 0.350 nan 8.370 nan 0.000 0.420 213 T N -1.689 112.878 114.554 0.021 0.000 2.864 213 T HA 0.676 4.998 4.350 -0.047 0.000 0.299 213 T C -1.593 173.105 174.700 -0.003 0.000 1.166 213 T CA -0.648 61.434 62.100 -0.030 0.000 1.007 213 T CB 1.657 70.438 68.868 -0.145 0.000 1.219 213 T HN 0.331 nan 8.240 nan 0.000 0.506 214 Y N 0.812 121.004 120.300 -0.180 0.000 2.442 214 Y HA 0.524 5.046 4.550 -0.047 0.000 0.344 214 Y C -0.266 175.534 175.900 -0.165 0.000 0.976 214 Y CA -0.812 57.225 58.100 -0.105 0.000 1.040 214 Y CB 1.653 40.101 38.460 -0.019 0.000 1.228 214 Y HN 0.821 nan 8.280 nan 0.000 0.451 215 H N 2.208 121.102 119.070 -0.294 0.000 2.482 215 H HA 0.194 4.722 4.556 -0.046 0.000 0.344 215 H C -0.225 175.112 175.328 0.015 0.000 1.151 215 H CA -0.391 55.587 56.048 -0.116 0.000 1.300 215 H CB 2.033 31.706 29.762 -0.148 0.000 1.494 215 H HN 0.593 nan 8.280 nan 0.000 0.542 216 S N 1.477 117.287 115.700 0.183 0.000 2.546 216 S HA -0.049 4.393 4.470 -0.047 0.000 0.290 216 S C 0.651 175.331 174.600 0.134 0.000 1.290 216 S CA -0.062 58.205 58.200 0.113 0.000 1.069 216 S CB -0.146 63.094 63.200 0.066 0.000 0.846 216 S HN 0.633 nan 8.310 nan 0.000 0.495 217 Y N 2.598 122.966 120.300 0.114 0.000 2.467 217 Y HA 0.630 5.151 4.550 -0.047 0.000 0.259 217 Y C 1.344 177.289 175.900 0.075 0.000 1.084 217 Y CA 0.109 58.266 58.100 0.094 0.000 1.275 217 Y CB -0.287 38.263 38.460 0.150 0.000 1.208 217 Y HN 0.594 nan 8.280 nan 0.000 0.511 218 A N 0.536 123.180 122.820 -0.293 0.000 2.465 218 A HA 0.234 4.525 4.320 -0.047 0.000 0.255 218 A C 0.381 177.915 177.584 -0.083 0.000 1.274 218 A CA -0.055 51.911 52.037 -0.119 0.000 0.920 218 A CB -1.118 17.788 19.000 -0.157 0.000 1.033 218 A HN 0.542 nan 8.150 nan 0.000 0.516 219 N N 0.435 119.094 118.700 -0.069 0.000 2.693 219 N HA -0.202 4.510 4.740 -0.047 0.000 0.250 219 N C -0.377 175.118 175.510 -0.025 0.000 1.033 219 N CA 1.097 54.133 53.050 -0.024 0.000 0.747 219 N CB -0.901 37.588 38.487 0.003 0.000 0.964 219 N HN 0.476 nan 8.380 nan 0.000 0.540 220 N N 0.755 119.424 118.700 -0.051 0.000 2.675 220 N HA 0.298 5.010 4.740 -0.047 0.000 0.254 220 N C -0.903 174.589 175.510 -0.030 0.000 1.224 220 N CA -0.489 52.542 53.050 -0.033 0.000 0.777 220 N CB 0.180 38.650 38.487 -0.028 0.000 1.256 220 N HN 0.260 nan 8.380 nan 0.000 0.531 221 I N 1.016 121.593 120.570 0.011 0.000 7.533 221 I HA -0.321 3.821 4.170 -0.047 0.000 0.126 221 I C -0.219 175.964 176.117 0.111 0.000 1.830 221 I CA -0.034 61.305 61.300 0.065 0.000 2.068 221 I CB -0.672 37.316 38.000 -0.020 0.000 3.648 221 I HN 0.364 nan 8.210 nan 0.000 0.179 222 L N 5.458 126.767 121.223 0.143 0.000 2.584 222 L HA 0.257 4.569 4.340 -0.047 0.000 0.272 222 L C 0.715 177.703 176.870 0.198 0.000 1.195 222 L CA 1.089 55.987 54.840 0.096 0.000 0.920 222 L CB 0.267 42.380 42.059 0.090 0.000 1.173 222 L HN 0.330 nan 8.230 nan 0.000 0.489 223 R N 2.420 122.995 120.500 0.125 0.000 2.854 223 R HA 0.702 5.014 4.340 -0.047 0.000 0.271 223 R C -0.430 175.898 176.300 0.047 0.000 0.996 223 R CA -0.482 55.704 56.100 0.144 0.000 0.961 223 R CB 2.042 32.418 30.300 0.126 0.000 1.182 223 R HN 0.724 nan 8.270 nan 0.000 0.479 224 T N -1.062 113.507 114.554 0.025 0.000 2.762 224 T HA 0.152 4.474 4.350 -0.047 0.000 0.272 224 T C 0.644 175.307 174.700 -0.061 0.000 0.982 224 T CA -0.423 61.648 62.100 -0.048 0.000 1.013 224 T CB 1.408 70.225 68.868 -0.086 0.000 1.309 224 T HN 0.573 nan 8.240 nan 0.000 0.572 225 Q N -0.185 119.540 119.800 -0.126 0.000 2.248 225 Q HA -0.114 4.198 4.340 -0.047 0.000 0.208 225 Q C 0.236 176.152 176.000 -0.140 0.000 0.984 225 Q CA 1.545 57.265 55.803 -0.139 0.000 0.875 225 Q CB -0.086 28.545 28.738 -0.178 0.000 0.910 225 Q HN 0.678 nan 8.270 nan 0.000 0.433 226 E N -1.065 119.026 120.200 -0.181 0.000 3.370 226 E HA -0.193 4.129 4.350 -0.047 0.000 0.291 226 E C -0.981 175.304 176.600 -0.525 0.000 0.916 226 E CA 1.053 57.349 56.400 -0.173 0.000 0.981 226 E CB -1.246 28.532 29.700 0.130 0.000 1.498 226 E HN 0.493 nan 8.360 nan 0.000 0.452 227 S N -2.827 112.404 115.700 -0.781 0.000 2.672 227 S HA 0.809 5.251 4.470 -0.047 0.000 0.271 227 S C -0.102 174.065 174.600 -0.723 0.000 1.171 227 S CA -0.858 56.769 58.200 -0.955 0.000 0.817 227 S CB 1.337 64.424 63.200 -0.188 0.000 1.150 227 S HN 0.656 nan 8.310 nan 0.000 0.478 228 A N 0.586 123.250 122.820 -0.261 0.000 2.587 228 A HA 0.422 4.713 4.320 -0.047 0.000 0.235 228 A C 0.988 178.555 177.584 -0.029 0.000 1.044 228 A CA 0.056 52.100 52.037 0.011 0.000 0.754 228 A CB -1.572 17.569 19.000 0.235 0.000 0.968 228 A HN 1.592 nan 8.150 nan 0.000 0.509 229 c N 1.878 120.465 118.600 -0.022 0.000 2.574 229 c HA 0.638 5.179 4.570 -0.047 0.000 0.335 229 c C 0.263 174.371 174.090 0.031 0.000 1.493 229 c CA -1.327 54.998 56.329 -0.008 0.000 2.217 229 c CB 0.161 42.658 42.510 -0.022 0.000 2.056 229 c HN 0.801 nan 8.230 nan 0.000 0.607 230 N N -0.331 118.383 118.700 0.023 0.000 2.430 230 N HA 0.415 5.127 4.740 -0.047 0.000 0.290 230 N C -1.622 174.013 175.510 0.207 0.000 1.063 230 N CA -0.156 52.913 53.050 0.032 0.000 0.883 230 N CB 1.770 40.011 38.487 -0.410 0.000 1.465 230 N HN 0.753 nan 8.380 nan 0.000 0.493 231 c N 2.460 121.245 118.600 0.308 0.000 2.382 231 c HA 0.672 5.214 4.570 -0.047 0.000 0.327 231 c C 0.497 174.691 174.090 0.172 0.000 1.250 231 c CA -0.856 55.592 56.329 0.197 0.000 1.707 231 c CB -0.035 42.484 42.510 0.015 0.000 2.272 231 c HN 0.701 nan 8.230 nan 0.000 0.506 232 I N 1.851 122.452 120.570 0.052 0.000 2.534 232 I HA 0.589 4.731 4.170 -0.047 0.000 0.288 232 I C 0.799 176.648 176.117 -0.446 0.000 1.077 232 I CA 0.505 61.649 61.300 -0.260 0.000 1.051 232 I CB 1.359 39.292 38.000 -0.110 0.000 1.234 232 I HN 0.979 nan 8.210 nan 0.000 0.425 233 G N 4.829 113.065 108.800 -0.941 0.000 2.379 233 G HA2 -0.142 3.789 3.960 -0.047 0.000 0.297 233 G HA3 -0.142 3.789 3.960 -0.047 0.000 0.297 233 G C 1.051 175.314 174.900 -1.062 0.000 1.004 233 G CA 0.594 45.238 45.100 -0.760 0.000 0.921 233 G HN 2.052 nan 8.290 nan 0.000 0.511 234 G N -1.408 106.704 108.800 -1.148 0.000 2.179 234 G HA2 -0.314 3.617 3.960 -0.047 0.000 0.260 234 G HA3 -0.314 3.617 3.960 -0.047 0.000 0.260 234 G C 0.186 174.564 174.900 -0.869 0.000 0.977 234 G CA 0.431 44.529 45.100 -1.669 0.000 0.641 234 G HN 1.096 nan 8.290 nan 0.000 0.533 235 N N 0.633 119.001 118.700 -0.552 0.000 2.462 235 N HA 0.413 5.125 4.740 -0.047 0.000 0.242 235 N C -0.007 175.322 175.510 -0.302 0.000 1.010 235 N CA 0.070 52.866 53.050 -0.422 0.000 0.939 235 N CB 1.088 39.349 38.487 -0.377 0.000 1.127 235 N HN 0.242 nan 8.380 nan 0.000 0.509 236 c N 2.658 121.073 118.600 -0.308 0.000 2.369 236 c HA 0.382 4.924 4.570 -0.047 0.000 0.358 236 c C 0.134 174.062 174.090 -0.270 0.000 1.274 236 c CA -0.658 55.575 56.329 -0.160 0.000 1.935 236 c CB -1.316 41.131 42.510 -0.105 0.000 2.431 236 c HN 0.538 nan 8.230 nan 0.000 0.545 237 Y N 2.482 122.746 120.300 -0.059 0.000 2.335 237 Y HA 0.643 5.165 4.550 -0.047 0.000 0.338 237 Y C -0.035 175.886 175.900 0.034 0.000 0.977 237 Y CA -0.636 57.449 58.100 -0.025 0.000 1.114 237 Y CB 1.164 39.579 38.460 -0.076 0.000 1.182 237 Y HN 0.553 nan 8.280 nan 0.000 0.463 238 L N 5.179 126.515 121.223 0.188 0.000 2.409 238 L HA 0.508 4.820 4.340 -0.047 0.000 0.272 238 L C -0.914 175.882 176.870 -0.122 0.000 0.980 238 L CA -0.792 54.075 54.840 0.043 0.000 0.826 238 L CB 1.565 43.580 42.059 -0.074 0.000 1.268 238 L HN 0.692 nan 8.230 nan 0.000 0.407 239 M N 6.613 125.999 119.600 -0.357 0.000 2.200 239 M HA 0.414 4.865 4.480 -0.047 0.000 0.355 239 M C -0.930 175.120 176.300 -0.416 0.000 1.283 239 M CA -0.184 54.603 55.300 -0.853 0.000 1.124 239 M CB 0.467 32.569 32.600 -0.829 0.000 1.625 239 M HN 0.713 nan 8.290 nan 0.000 0.463 240 I N 1.386 121.733 120.570 -0.371 0.000 2.689 240 I HA 0.687 4.828 4.170 -0.047 0.000 0.299 240 I C -0.846 175.239 176.117 -0.053 0.000 1.059 240 I CA -0.569 60.639 61.300 -0.153 0.000 1.055 240 I CB 2.449 40.400 38.000 -0.082 0.000 1.243 240 I HN 0.558 nan 8.210 nan 0.000 0.425 241 T N 2.121 116.684 114.554 0.016 0.000 2.906 241 T HA 0.470 4.792 4.350 -0.047 0.000 0.295 241 T C -1.783 172.910 174.700 -0.013 0.000 1.075 241 T CA -0.250 61.881 62.100 0.053 0.000 1.005 241 T CB 1.718 70.567 68.868 -0.031 0.000 1.136 241 T HN 0.822 nan 8.240 nan 0.000 0.498 242 D N 0.187 120.514 120.400 -0.122 0.000 2.990 242 D HA 0.664 5.276 4.640 -0.047 0.000 0.227 242 D C -0.330 175.844 176.300 -0.209 0.000 1.249 242 D CA 0.442 54.246 54.000 -0.327 0.000 0.891 242 D CB 1.827 42.008 40.800 -1.032 0.000 1.647 242 D HN 1.039 nan 8.370 nan 0.000 0.530 243 G N 0.712 109.430 108.800 -0.136 0.000 2.368 243 G HA2 0.278 4.209 3.960 -0.047 0.000 0.302 243 G HA3 0.278 4.209 3.960 -0.047 0.000 0.302 243 G C -0.976 173.903 174.900 -0.035 0.000 1.329 243 G CA -0.348 44.707 45.100 -0.076 0.000 0.935 243 G HN 0.397 nan 8.290 nan 0.000 0.590 244 S N -0.641 115.063 115.700 0.008 0.000 2.572 244 S HA 0.484 4.926 4.470 -0.047 0.000 0.279 244 S C 1.775 176.428 174.600 0.088 0.000 1.341 244 S CA 0.948 59.169 58.200 0.036 0.000 1.043 244 S CB 0.938 64.164 63.200 0.044 0.000 0.887 244 S HN 2.020 nan 8.310 nan 0.000 0.516 245 A N 3.294 126.157 122.820 0.072 0.000 2.168 245 A HA 0.125 4.417 4.320 -0.047 0.000 0.215 245 A C 1.464 179.077 177.584 0.050 0.000 1.152 245 A CA 1.124 53.226 52.037 0.108 0.000 0.716 245 A CB -0.181 18.849 19.000 0.049 0.000 0.794 245 A HN 0.751 nan 8.150 nan 0.000 0.465 246 S N -1.535 114.163 115.700 -0.003 0.000 2.952 246 S HA 0.509 4.951 4.470 -0.047 0.000 0.251 246 S C 0.501 175.021 174.600 -0.132 0.000 1.021 246 S CA 0.012 58.141 58.200 -0.118 0.000 1.067 246 S CB 0.639 63.788 63.200 -0.084 0.000 1.002 246 S HN 0.814 nan 8.310 nan 0.000 0.574 247 G N 1.004 109.800 108.800 -0.007 0.000 2.871 247 G HA2 0.541 4.473 3.960 -0.047 0.000 0.282 247 G HA3 0.541 4.473 3.960 -0.047 0.000 0.282 247 G C -1.301 173.785 174.900 0.310 0.000 1.212 247 G CA -0.779 44.389 45.100 0.113 0.000 0.812 247 G HN 0.123 nan 8.290 nan 0.000 0.547 248 I N 1.681 122.416 120.570 0.276 0.000 2.598 248 I HA 0.257 4.399 4.170 -0.047 0.000 0.284 248 I C 0.150 176.321 176.117 0.090 0.000 1.140 248 I CA 0.433 61.877 61.300 0.239 0.000 1.420 248 I CB 0.554 38.644 38.000 0.150 0.000 1.387 248 I HN 0.142 nan 8.210 nan 0.000 0.553 249 S N 5.307 120.973 115.700 -0.058 0.000 2.128 249 S HA 0.124 4.566 4.470 -0.047 0.000 0.157 249 S C 0.193 174.726 174.600 -0.112 0.000 1.650 249 S CA -0.637 57.424 58.200 -0.233 0.000 1.269 249 S CB -0.021 62.765 63.200 -0.689 0.000 1.227 249 S HN 0.598 nan 8.310 nan 0.000 0.405 250 E N 2.275 122.503 120.200 0.047 0.000 2.491 250 E HA 0.048 4.369 4.350 -0.047 0.000 0.250 250 E C 0.688 177.394 176.600 0.176 0.000 1.061 250 E CA -0.187 56.282 56.400 0.116 0.000 0.942 250 E CB 0.130 29.922 29.700 0.153 0.000 0.957 250 E HN 0.721 nan 8.360 nan 0.000 0.480 251 C N 3.683 123.045 119.300 0.104 0.000 2.470 251 C HA 0.669 5.101 4.460 -0.047 0.000 0.350 251 C C 0.235 175.259 174.990 0.057 0.000 1.341 251 C CA -0.729 58.335 59.018 0.076 0.000 2.440 251 C CB 0.558 28.269 27.740 -0.048 0.000 2.295 251 C HN 0.873 nan 8.230 nan 0.000 0.645 252 R N -0.564 119.896 120.500 -0.066 0.000 2.799 252 R HA 0.694 5.006 4.340 -0.047 0.000 0.270 252 R C -1.793 174.323 176.300 -0.306 0.000 1.010 252 R CA -0.466 55.562 56.100 -0.120 0.000 0.916 252 R CB 1.705 31.872 30.300 -0.222 0.000 1.228 252 R HN 0.758 nan 8.270 nan 0.000 0.469 253 F N 1.375 121.216 119.950 -0.182 0.000 2.520 253 F HA 0.494 4.992 4.527 -0.047 0.000 0.322 253 F C -0.341 175.308 175.800 -0.252 0.000 1.103 253 F CA -0.685 57.222 58.000 -0.156 0.000 0.926 253 F CB 1.507 40.469 39.000 -0.063 0.000 1.154 253 F HN 0.024 nan 8.300 nan 0.000 0.453 254 L N 3.037 124.201 121.223 -0.099 0.000 2.322 254 L HA 0.501 4.813 4.340 -0.047 0.000 0.279 254 L C -0.350 176.421 176.870 -0.166 0.000 1.036 254 L CA -0.926 53.788 54.840 -0.210 0.000 0.807 254 L CB 1.808 43.686 42.059 -0.302 0.000 1.226 254 L HN 0.516 nan 8.230 nan 0.000 0.433 255 K N 3.747 123.989 120.400 -0.264 0.000 2.265 255 K HA 0.599 4.891 4.320 -0.047 0.000 0.267 255 K C -1.232 175.147 176.600 -0.369 0.000 0.994 255 K CA -0.431 55.567 56.287 -0.480 0.000 0.860 255 K CB 1.014 33.206 32.500 -0.512 0.000 1.099 255 K HN 0.507 nan 8.250 nan 0.000 0.448 256 I N 4.184 124.527 120.570 -0.379 0.000 2.406 256 I HA 0.393 4.535 4.170 -0.047 0.000 0.290 256 I C -0.349 175.581 176.117 -0.311 0.000 0.999 256 I CA -0.843 60.292 61.300 -0.276 0.000 1.124 256 I CB 1.905 39.784 38.000 -0.201 0.000 1.289 256 I HN 0.496 nan 8.210 nan 0.000 0.441 257 R N 5.181 125.503 120.500 -0.297 0.000 2.476 257 R HA 0.325 4.637 4.340 -0.047 0.000 0.305 257 R C -0.433 175.639 176.300 -0.380 0.000 0.965 257 R CA -0.408 55.489 56.100 -0.339 0.000 0.867 257 R CB 1.008 31.127 30.300 -0.301 0.000 1.176 257 R HN 0.655 nan 8.270 nan 0.000 0.447 258 E N 2.619 122.499 120.200 -0.533 0.000 2.238 258 E HA -0.277 4.045 4.350 -0.047 0.000 0.219 258 E C 0.557 176.532 176.600 -1.042 0.000 1.275 258 E CA 1.080 56.823 56.400 -1.096 0.000 0.714 258 E CB -1.015 28.367 29.700 -0.530 0.000 1.154 258 E HN 1.138 nan 8.360 nan 0.000 0.363 259 G N -0.507 107.875 108.800 -0.697 0.000 2.176 259 G HA2 -0.357 3.575 3.960 -0.047 0.000 0.253 259 G HA3 -0.357 3.575 3.960 -0.047 0.000 0.253 259 G C 0.195 175.000 174.900 -0.158 0.000 0.979 259 G CA 0.373 45.305 45.100 -0.279 0.000 0.641 259 G HN 0.288 nan 8.290 nan 0.000 0.530 260 R N -0.345 120.039 120.500 -0.194 0.000 2.637 260 R HA 0.633 4.945 4.340 -0.047 0.000 0.291 260 R C 0.092 176.320 176.300 -0.120 0.000 0.963 260 R CA -0.978 55.053 56.100 -0.115 0.000 0.901 260 R CB 1.526 31.769 30.300 -0.095 0.000 1.160 260 R HN 0.220 nan 8.270 nan 0.000 0.457 261 I N 4.575 125.102 120.570 -0.071 0.000 2.471 261 I HA 0.046 4.188 4.170 -0.047 0.000 0.286 261 I C 1.524 177.598 176.117 -0.072 0.000 1.079 261 I CA 0.366 61.621 61.300 -0.076 0.000 1.398 261 I CB 0.652 38.649 38.000 -0.006 0.000 1.403 261 I HN 0.698 nan 8.210 nan 0.000 0.530 262 I N 2.357 122.858 120.570 -0.115 0.000 4.227 262 I HA 0.419 4.561 4.170 -0.047 0.000 0.334 262 I C 0.279 176.342 176.117 -0.090 0.000 1.341 262 I CA -0.118 61.123 61.300 -0.098 0.000 1.123 262 I CB 0.351 38.276 38.000 -0.124 0.000 1.097 262 I HN 0.429 nan 8.210 nan 0.000 0.399 263 K N 1.818 122.148 120.400 -0.116 0.000 2.569 263 K HA 0.380 4.672 4.320 -0.047 0.000 0.259 263 K C -1.386 175.114 176.600 -0.167 0.000 0.932 263 K CA -0.420 55.800 56.287 -0.112 0.000 0.833 263 K CB 2.361 34.798 32.500 -0.105 0.000 1.340 263 K HN 0.100 nan 8.250 nan 0.000 0.429 264 E N 3.716 123.794 120.200 -0.205 0.000 2.174 264 E HA 0.312 4.634 4.350 -0.047 0.000 0.282 264 E C -0.633 175.578 176.600 -0.648 0.000 0.992 264 E CA -0.395 55.741 56.400 -0.440 0.000 0.803 264 E CB 1.302 30.726 29.700 -0.461 0.000 1.090 264 E HN 0.330 nan 8.360 nan 0.000 0.396 265 I N 4.009 124.252 120.570 -0.546 0.000 2.355 265 I HA 0.246 4.388 4.170 -0.047 0.000 0.288 265 I C -0.811 175.065 176.117 -0.402 0.000 0.999 265 I CA -0.755 60.325 61.300 -0.368 0.000 1.163 265 I CB 0.561 38.516 38.000 -0.075 0.000 1.316 265 I HN 0.369 nan 8.210 nan 0.000 0.454 266 F N 6.934 126.913 119.950 0.048 0.000 2.371 266 F HA 0.461 4.960 4.527 -0.046 0.000 0.363 266 F C -1.991 173.846 175.800 0.061 0.000 1.122 266 F CA -2.465 55.557 58.000 0.037 0.000 1.129 266 F CB 0.049 39.052 39.000 0.006 0.000 1.173 266 F HN 0.231 nan 8.300 nan 0.000 0.489 267 P HA 0.320 nan 4.420 nan 0.000 0.274 267 P C -0.178 177.206 177.300 0.140 0.000 1.256 267 P CA -0.396 62.811 63.100 0.178 0.000 0.795 267 P CB 0.864 32.692 31.700 0.214 0.000 1.038 268 T N -3.187 111.426 114.554 0.098 0.000 2.907 268 T HA 0.731 5.053 4.350 -0.047 0.000 0.290 268 T C 0.327 175.035 174.700 0.013 0.000 1.066 268 T CA -0.008 62.125 62.100 0.055 0.000 1.012 268 T CB 1.454 70.349 68.868 0.046 0.000 1.184 268 T HN 0.770 nan 8.240 nan 0.000 0.522 269 G N 1.053 109.836 108.800 -0.028 0.000 2.503 269 G HA2 -0.135 3.797 3.960 -0.047 0.000 0.235 269 G HA3 -0.135 3.797 3.960 -0.047 0.000 0.235 269 G C -0.386 174.470 174.900 -0.073 0.000 1.179 269 G CA -0.268 44.778 45.100 -0.090 0.000 0.944 269 G HN 0.889 nan 8.290 nan 0.000 0.580 270 R N 1.458 121.898 120.500 -0.099 0.000 2.429 270 R HA 0.371 4.682 4.340 -0.047 0.000 0.302 270 R C 1.229 177.530 176.300 0.002 0.000 1.268 270 R CA 0.741 56.803 56.100 -0.063 0.000 1.090 270 R CB -0.114 30.134 30.300 -0.087 0.000 1.102 270 R HN 1.271 nan 8.270 nan 0.000 0.522 271 V N 1.464 121.388 119.914 0.017 0.000 3.276 271 V HA 0.184 4.276 4.120 -0.047 0.000 0.319 271 V C 1.827 177.964 176.094 0.072 0.000 1.427 271 V CA -0.262 62.074 62.300 0.059 0.000 1.102 271 V CB 0.211 32.071 31.823 0.063 0.000 1.020 271 V HN 0.475 nan 8.190 nan 0.000 0.456 272 K N 1.182 121.615 120.400 0.055 0.000 2.020 272 K HA -0.177 4.115 4.320 -0.047 0.000 0.212 272 K C 0.625 177.364 176.600 0.232 0.000 1.050 272 K CA 2.155 58.482 56.287 0.067 0.000 0.929 272 K CB -0.089 32.368 32.500 -0.072 0.000 0.714 272 K HN 0.797 nan 8.250 nan 0.000 0.443 273 H N -1.354 117.803 119.070 0.145 0.000 3.154 273 H HA 0.227 4.755 4.556 -0.047 0.000 0.330 273 H C -1.927 173.470 175.328 0.116 0.000 1.033 273 H CA -0.661 55.487 56.048 0.167 0.000 1.393 273 H CB 1.782 31.699 29.762 0.258 0.000 1.951 273 H HN 0.029 nan 8.280 nan 0.000 0.466 274 T N 4.470 119.090 114.554 0.111 0.000 3.172 274 T HA 0.332 4.654 4.350 -0.047 0.000 0.320 274 T C -1.377 173.338 174.700 0.025 0.000 1.085 274 T CA -0.980 61.199 62.100 0.132 0.000 1.052 274 T CB 1.717 70.642 68.868 0.095 0.000 1.107 274 T HN 0.726 nan 8.240 nan 0.000 0.458 275 E N 1.189 121.432 120.200 0.071 0.000 2.392 275 E HA 0.516 4.837 4.350 -0.047 0.000 0.279 275 E C -1.135 175.476 176.600 0.019 0.000 0.964 275 E CA -1.142 55.273 56.400 0.026 0.000 0.777 275 E CB 1.316 31.047 29.700 0.052 0.000 1.249 275 E HN 0.576 nan 8.360 nan 0.000 0.449 276 E N 0.057 120.251 120.200 -0.010 0.000 2.297 276 E HA -0.197 4.125 4.350 -0.047 0.000 0.228 276 E C -0.733 175.855 176.600 -0.021 0.000 1.213 276 E CA 0.584 56.965 56.400 -0.030 0.000 0.712 276 E CB -2.204 27.456 29.700 -0.066 0.000 1.202 276 E HN 0.514 nan 8.360 nan 0.000 0.376 277 c N 1.223 119.811 118.600 -0.020 0.000 2.633 277 c HA 0.087 4.629 4.570 -0.047 0.000 0.415 277 c C 1.356 175.479 174.090 0.054 0.000 1.393 277 c CA -0.042 56.302 56.329 0.025 0.000 1.700 277 c CB -0.286 42.248 42.510 0.040 0.000 2.541 277 c HN 0.286 nan 8.230 nan 0.000 0.603 278 T N 3.938 118.563 114.554 0.118 0.000 2.875 278 T HA 0.255 4.577 4.350 -0.047 0.000 0.307 278 T C 0.140 174.984 174.700 0.241 0.000 1.013 278 T CA -0.217 61.993 62.100 0.184 0.000 0.970 278 T CB -0.182 68.844 68.868 0.262 0.000 0.986 278 T HN 0.791 nan 8.240 nan 0.000 0.536 279 c N 2.850 121.535 118.600 0.141 0.000 2.364 279 c HA 0.968 5.510 4.570 -0.047 0.000 0.356 279 c C 1.189 175.288 174.090 0.014 0.000 1.201 279 c CA -0.555 55.836 56.329 0.103 0.000 2.227 279 c CB 0.667 43.213 42.510 0.061 0.000 2.387 279 c HN 1.042 nan 8.230 nan 0.000 0.546 280 G N 0.108 108.904 108.800 -0.007 0.000 2.684 280 G HA2 0.647 4.579 3.960 -0.047 0.000 0.290 280 G HA3 0.647 4.579 3.960 -0.047 0.000 0.290 280 G C -1.557 173.288 174.900 -0.092 0.000 1.425 280 G CA -0.485 44.614 45.100 -0.002 0.000 0.822 280 G HN 0.449 nan 8.290 nan 0.000 0.482 281 F N 1.468 121.408 119.950 -0.016 0.000 2.444 281 F HA 0.448 4.946 4.527 -0.048 0.000 0.360 281 F C 1.522 176.994 175.800 -0.546 0.000 1.106 281 F CA 0.158 58.039 58.000 -0.198 0.000 1.170 281 F CB 1.829 40.771 39.000 -0.098 0.000 1.113 281 F HN 0.555 nan 8.300 nan 0.000 0.521 282 A N 2.567 125.040 122.820 -0.577 0.000 2.119 282 A HA 0.235 4.526 4.320 -0.047 0.000 0.216 282 A C 0.840 178.316 177.584 -0.180 0.000 1.152 282 A CA 1.199 52.852 52.037 -0.641 0.000 0.708 282 A CB -0.314 18.456 19.000 -0.382 0.000 0.805 282 A HN 0.751 nan 8.150 nan 0.000 0.460 283 S N -3.275 112.397 115.700 -0.047 0.000 2.636 283 S HA 0.147 4.589 4.470 -0.047 0.000 0.266 283 S C -0.019 174.583 174.600 0.003 0.000 1.116 283 S CA -0.174 58.016 58.200 -0.017 0.000 0.893 283 S CB -0.214 62.972 63.200 -0.025 0.000 1.171 283 S HN 0.016 nan 8.310 nan 0.000 0.482 284 N N 0.910 119.586 118.700 -0.041 0.000 2.453 284 N HA 0.023 4.735 4.740 -0.047 0.000 0.183 284 N C 1.603 177.111 175.510 -0.003 0.000 1.041 284 N CA 1.572 54.589 53.050 -0.055 0.000 0.900 284 N CB -0.450 38.011 38.487 -0.043 0.000 0.961 284 N HN 0.803 nan 8.380 nan 0.000 0.443 285 K N -0.245 120.155 120.400 0.000 0.000 2.352 285 K HA 0.165 4.456 4.320 -0.047 0.000 0.194 285 K C 0.639 177.219 176.600 -0.032 0.000 1.038 285 K CA 0.531 56.811 56.287 -0.011 0.000 1.023 285 K CB 0.186 32.675 32.500 -0.019 0.000 0.840 285 K HN 0.091 nan 8.250 nan 0.000 0.519 286 T N 0.569 115.114 114.554 -0.015 0.000 2.937 286 T HA 0.549 4.871 4.350 -0.047 0.000 0.297 286 T C -0.858 173.780 174.700 -0.102 0.000 0.991 286 T CA -0.385 61.666 62.100 -0.081 0.000 0.990 286 T CB 1.278 70.098 68.868 -0.079 0.000 0.991 286 T HN 0.266 nan 8.240 nan 0.000 0.440 287 I N 2.921 123.343 120.570 -0.247 0.000 2.353 287 I HA 0.368 4.510 4.170 -0.047 0.000 0.293 287 I C 0.321 176.303 176.117 -0.225 0.000 0.992 287 I CA -0.516 60.574 61.300 -0.349 0.000 1.268 287 I CB 1.257 38.923 38.000 -0.557 0.000 1.387 287 I HN 0.545 nan 8.210 nan 0.000 0.478 288 E N 5.165 125.323 120.200 -0.070 0.000 2.212 288 E HA 0.538 4.859 4.350 -0.047 0.000 0.268 288 E C -1.512 175.111 176.600 0.039 0.000 0.902 288 E CA -0.711 55.668 56.400 -0.035 0.000 0.779 288 E CB 2.204 32.046 29.700 0.236 0.000 1.172 288 E HN 0.506 nan 8.360 nan 0.000 0.409 289 c N 1.762 120.189 118.600 -0.288 0.000 2.563 289 c HA 0.790 5.332 4.570 -0.047 0.000 0.314 289 c C -0.098 173.731 174.090 -0.435 0.000 1.199 289 c CA -0.849 55.410 56.329 -0.117 0.000 1.564 289 c CB 0.914 43.459 42.510 0.059 0.000 2.173 289 c HN 0.795 nan 8.230 nan 0.000 0.485 290 A N 1.681 124.372 122.820 -0.214 0.000 2.256 290 A HA 0.739 5.031 4.320 -0.047 0.000 0.317 290 A C -0.122 177.474 177.584 0.021 0.000 1.318 290 A CA -0.199 51.749 52.037 -0.148 0.000 0.894 290 A CB -0.047 18.838 19.000 -0.191 0.000 1.165 290 A HN 1.008 nan 8.150 nan 0.000 0.525 291 c N 0.868 119.494 118.600 0.044 0.000 2.857 291 c HA 0.805 5.347 4.570 -0.047 0.000 0.397 291 c C 0.472 174.597 174.090 0.057 0.000 1.558 291 c CA -0.871 55.490 56.329 0.054 0.000 1.694 291 c CB 1.174 43.723 42.510 0.066 0.000 2.120 291 c HN 0.919 nan 8.230 nan 0.000 0.475 292 R N 1.105 121.642 120.500 0.061 0.000 2.387 292 R HA 0.413 4.724 4.340 -0.047 0.000 0.314 292 R C -1.650 174.726 176.300 0.127 0.000 0.958 292 R CA -0.056 56.079 56.100 0.059 0.000 0.846 292 R CB 0.856 31.172 30.300 0.026 0.000 1.147 292 R HN 0.841 nan 8.270 nan 0.000 0.447 293 D N 2.893 123.329 120.400 0.060 0.000 2.303 293 D HA 0.102 4.714 4.640 -0.047 0.000 0.236 293 D C -0.240 175.914 176.300 -0.244 0.000 1.068 293 D CA -0.311 53.670 54.000 -0.032 0.000 0.830 293 D CB 1.587 42.389 40.800 0.004 0.000 1.109 293 D HN 0.615 nan 8.370 nan 0.000 0.496 294 N N 1.404 119.777 118.700 -0.545 0.000 2.280 294 N HA 0.053 4.765 4.740 -0.047 0.000 0.192 294 N C 0.602 175.833 175.510 -0.466 0.000 1.109 294 N CA 0.266 53.101 53.050 -0.360 0.000 0.855 294 N CB 0.584 38.989 38.487 -0.136 0.000 0.974 294 N HN 0.159 nan 8.380 nan 0.000 0.482 295 S N -1.326 113.932 115.700 -0.737 0.000 2.748 295 S HA 0.165 4.607 4.470 -0.047 0.000 0.241 295 S C 0.695 174.915 174.600 -0.633 0.000 1.064 295 S CA 0.173 57.892 58.200 -0.802 0.000 0.892 295 S CB -0.032 62.332 63.200 -1.393 0.000 0.810 295 S HN 0.280 nan 8.310 nan 0.000 0.555 296 Y N 1.255 121.447 120.300 -0.180 0.000 2.558 296 Y HA 0.446 4.968 4.550 -0.047 0.000 0.273 296 Y C 1.142 176.974 175.900 -0.113 0.000 1.100 296 Y CA 0.139 58.171 58.100 -0.114 0.000 1.276 296 Y CB 0.249 38.662 38.460 -0.078 0.000 1.196 296 Y HN 0.186 nan 8.280 nan 0.000 0.527 297 T N -1.161 113.397 114.554 0.007 0.000 2.868 297 T HA 0.660 4.982 4.350 -0.047 0.000 0.306 297 T C 0.035 174.677 174.700 -0.097 0.000 1.224 297 T CA -0.138 61.926 62.100 -0.060 0.000 1.012 297 T CB 1.560 70.398 68.868 -0.049 0.000 1.221 297 T HN 0.023 nan 8.240 nan 0.000 0.499 298 A N 2.358 125.088 122.820 -0.150 0.000 2.308 298 A HA 0.373 4.665 4.320 -0.047 0.000 0.217 298 A C 0.679 178.194 177.584 -0.115 0.000 1.216 298 A CA 0.053 52.013 52.037 -0.128 0.000 0.864 298 A CB -0.226 18.695 19.000 -0.131 0.000 0.902 298 A HN 0.678 nan 8.150 nan 0.000 0.499 299 K N 1.240 121.551 120.400 -0.148 0.000 2.298 299 K HA 0.257 4.549 4.320 -0.047 0.000 0.280 299 K C -0.182 176.421 176.600 0.005 0.000 1.032 299 K CA -0.254 56.003 56.287 -0.049 0.000 0.958 299 K CB 0.721 33.185 32.500 -0.060 0.000 0.978 299 K HN 0.301 nan 8.250 nan 0.000 0.472 300 R N 3.464 123.984 120.500 0.034 0.000 2.401 300 R HA 0.105 4.416 4.340 -0.047 0.000 0.299 300 R C -2.309 174.066 176.300 0.125 0.000 1.064 300 R CA -1.815 54.325 56.100 0.067 0.000 1.000 300 R CB 0.136 30.475 30.300 0.065 0.000 0.973 300 R HN 0.345 nan 8.270 nan 0.000 0.438 301 P HA -0.070 nan 4.420 nan 0.000 0.264 301 P C -0.974 176.482 177.300 0.260 0.000 1.193 301 P CA 0.402 63.610 63.100 0.180 0.000 0.763 301 P CB 0.272 32.062 31.700 0.149 0.000 0.810 302 F N 4.567 124.643 119.950 0.210 0.000 2.403 302 F HA 0.333 4.832 4.527 -0.047 0.000 0.355 302 F C -0.636 175.406 175.800 0.404 0.000 1.119 302 F CA -0.775 57.376 58.000 0.251 0.000 1.007 302 F CB 0.923 40.071 39.000 0.247 0.000 1.194 302 F HN -0.031 nan 8.300 nan 0.000 0.443 303 V N 6.072 125.954 119.914 -0.053 0.000 2.465 303 V HA 0.334 4.426 4.120 -0.047 0.000 0.279 303 V C -0.360 175.697 176.094 -0.063 0.000 1.045 303 V CA -0.720 61.634 62.300 0.089 0.000 0.938 303 V CB 1.265 33.160 31.823 0.120 0.000 0.986 303 V HN 0.582 nan 8.190 nan 0.000 0.467 304 K N 5.087 125.567 120.400 0.133 0.000 2.394 304 K HA 0.586 4.877 4.320 -0.047 0.000 0.260 304 K C -1.166 175.395 176.600 -0.066 0.000 0.967 304 K CA -0.489 55.783 56.287 -0.026 0.000 0.855 304 K CB 2.146 34.590 32.500 -0.092 0.000 1.101 304 K HN 0.535 nan 8.250 nan 0.000 0.433 305 L N 3.367 124.459 121.223 -0.219 0.000 2.305 305 L HA 0.321 4.633 4.340 -0.047 0.000 0.284 305 L C -0.600 176.111 176.870 -0.265 0.000 1.013 305 L CA -0.708 53.937 54.840 -0.325 0.000 0.819 305 L CB 1.082 42.768 42.059 -0.622 0.000 1.227 305 L HN 0.601 nan 8.230 nan 0.000 0.417 306 N N 3.810 122.398 118.700 -0.186 0.000 2.406 306 N HA 0.045 4.757 4.740 -0.047 0.000 0.251 306 N C 0.687 176.080 175.510 -0.196 0.000 1.069 306 N CA -0.176 52.788 53.050 -0.145 0.000 0.947 306 N CB 1.804 40.251 38.487 -0.066 0.000 1.111 306 N HN 0.578 nan 8.380 nan 0.000 0.497 307 V N 1.244 121.019 119.914 -0.232 0.000 3.461 307 V HA 0.107 4.198 4.120 -0.047 0.000 0.267 307 V C 1.343 177.417 176.094 -0.034 0.000 1.186 307 V CA 0.986 63.127 62.300 -0.266 0.000 1.154 307 V CB -0.413 31.200 31.823 -0.350 0.000 0.802 307 V HN 0.535 nan 8.190 nan 0.000 0.474 308 E N 1.615 121.799 120.200 -0.026 0.000 2.140 308 E HA -0.035 4.287 4.350 -0.047 0.000 0.191 308 E C 2.100 178.708 176.600 0.012 0.000 0.973 308 E CA 1.391 57.795 56.400 0.008 0.000 0.829 308 E CB 0.080 29.782 29.700 0.003 0.000 0.781 308 E HN 0.840 nan 8.360 nan 0.000 0.466 309 T N -2.151 112.403 114.554 -0.001 0.000 3.054 309 T HA 0.050 4.372 4.350 -0.047 0.000 0.255 309 T C -0.022 174.686 174.700 0.013 0.000 1.035 309 T CA -0.226 61.880 62.100 0.009 0.000 0.941 309 T CB 0.190 69.063 68.868 0.008 0.000 1.026 309 T HN -0.145 nan 8.240 nan 0.000 0.533 310 D N 2.546 122.951 120.400 0.008 0.000 2.737 310 D HA -0.117 4.495 4.640 -0.047 0.000 0.238 310 D C -0.134 176.162 176.300 -0.006 0.000 1.157 310 D CA 1.537 55.551 54.000 0.023 0.000 0.694 310 D CB -1.647 39.196 40.800 0.072 0.000 1.021 310 D HN 0.814 nan 8.370 nan 0.000 0.420 311 T N -2.772 111.760 114.554 -0.036 0.000 2.876 311 T HA 0.804 5.125 4.350 -0.047 0.000 0.289 311 T C -0.346 174.325 174.700 -0.048 0.000 1.014 311 T CA -0.536 61.556 62.100 -0.014 0.000 0.986 311 T CB 2.742 71.618 68.868 0.013 0.000 1.021 311 T HN 0.346 nan 8.240 nan 0.000 0.458 312 A N 1.997 124.810 122.820 -0.011 0.000 2.393 312 A HA 0.812 5.104 4.320 -0.047 0.000 0.306 312 A C -0.620 177.015 177.584 0.086 0.000 1.050 312 A CA -0.785 51.242 52.037 -0.017 0.000 0.724 312 A CB 1.613 20.567 19.000 -0.077 0.000 1.248 312 A HN 0.941 nan 8.150 nan 0.000 0.424 313 E N 1.374 121.669 120.200 0.159 0.000 2.288 313 E HA 0.749 5.071 4.350 -0.047 0.000 0.268 313 E C -1.621 175.158 176.600 0.298 0.000 0.885 313 E CA -0.580 55.946 56.400 0.209 0.000 0.767 313 E CB 1.726 31.612 29.700 0.311 0.000 1.220 313 E HN 0.612 nan 8.360 nan 0.000 0.427 314 I N 3.383 124.021 120.570 0.113 0.000 2.571 314 I HA 0.487 4.629 4.170 -0.047 0.000 0.289 314 I C -0.531 175.484 176.117 -0.170 0.000 1.115 314 I CA -0.795 60.587 61.300 0.136 0.000 1.045 314 I CB 1.629 39.713 38.000 0.139 0.000 1.238 314 I HN 0.327 nan 8.210 nan 0.000 0.424 315 R N 5.415 125.772 120.500 -0.239 0.000 2.808 315 R HA 0.637 4.949 4.340 -0.047 0.000 0.272 315 R C -1.050 175.245 176.300 -0.007 0.000 0.995 315 R CA -1.139 54.714 56.100 -0.411 0.000 0.917 315 R CB 2.174 31.815 30.300 -1.098 0.000 1.217 315 R HN 0.463 nan 8.270 nan 0.000 0.471 316 L N 1.774 122.988 121.223 -0.014 0.000 2.483 316 L HA 0.197 4.509 4.340 -0.047 0.000 0.275 316 L C 0.789 177.747 176.870 0.146 0.000 1.220 316 L CA 0.206 55.092 54.840 0.076 0.000 0.833 316 L CB 0.177 42.242 42.059 0.010 0.000 1.102 316 L HN 0.360 nan 8.230 nan 0.000 0.490 317 M N 1.856 121.541 119.600 0.141 0.000 2.217 317 M HA -0.013 4.439 4.480 -0.047 0.000 0.352 317 M C 0.923 177.240 176.300 0.029 0.000 1.376 317 M CA -0.033 55.301 55.300 0.057 0.000 1.107 317 M CB 0.829 33.410 32.600 -0.031 0.000 1.723 317 M HN 0.762 nan 8.290 nan 0.000 0.461 318 c N 2.634 121.240 118.600 0.011 0.000 2.481 318 c HA -0.012 4.530 4.570 -0.047 0.000 0.275 318 c C 1.638 175.734 174.090 0.010 0.000 1.419 318 c CA 0.480 56.821 56.329 0.020 0.000 1.773 318 c CB -0.545 41.975 42.510 0.017 0.000 1.862 318 c HN 0.890 nan 8.230 nan 0.000 0.530 319 T N 0.972 115.489 114.554 -0.062 0.000 2.939 319 T HA -0.032 4.289 4.350 -0.047 0.000 0.319 319 T C 1.195 175.802 174.700 -0.155 0.000 1.082 319 T CA 0.829 62.849 62.100 -0.133 0.000 1.133 319 T CB 0.523 69.246 68.868 -0.242 0.000 1.019 319 T HN 0.779 nan 8.240 nan 0.000 0.548 320 E N 1.640 121.673 120.200 -0.277 0.000 2.358 320 E HA -0.010 4.312 4.350 -0.047 0.000 0.195 320 E C 0.552 176.547 176.600 -1.008 0.000 1.010 320 E CA 0.500 56.562 56.400 -0.563 0.000 0.856 320 E CB -0.113 29.396 29.700 -0.318 0.000 0.795 320 E HN 0.488 nan 8.360 nan 0.000 0.504 321 T N 2.523 116.702 114.554 -0.626 0.000 4.104 321 T HA 0.073 4.395 4.350 -0.047 0.000 0.285 321 T C -0.937 173.449 174.700 -0.525 0.000 1.346 321 T CA -0.388 61.358 62.100 -0.590 0.000 1.158 321 T CB -0.756 67.812 68.868 -0.499 0.000 1.290 321 T HN 0.094 nan 8.240 nan 0.000 0.975 322 Y N 1.368 121.537 120.300 -0.219 0.000 2.632 322 Y HA 0.095 4.616 4.550 -0.047 0.000 0.329 322 Y C 1.228 177.001 175.900 -0.212 0.000 1.174 322 Y CA -1.107 56.880 58.100 -0.187 0.000 1.469 322 Y CB -0.007 38.379 38.460 -0.124 0.000 1.242 322 Y HN 0.434 nan 8.280 nan 0.000 0.540 323 L N 1.126 122.322 121.223 -0.045 0.000 2.554 323 L HA 0.125 4.437 4.340 -0.047 0.000 0.225 323 L C 0.634 177.489 176.870 -0.025 0.000 1.104 323 L CA 0.087 54.867 54.840 -0.099 0.000 0.866 323 L CB 0.059 42.044 42.059 -0.123 0.000 1.047 323 L HN 0.562 nan 8.230 nan 0.000 0.468 324 D N -0.005 120.394 120.400 -0.002 0.000 2.377 324 D HA 0.238 4.850 4.640 -0.047 0.000 0.245 324 D C -0.372 175.923 176.300 -0.009 0.000 1.196 324 D CA 0.425 54.421 54.000 -0.005 0.000 0.962 324 D CB 1.212 42.002 40.800 -0.017 0.000 1.127 324 D HN -0.185 nan 8.370 nan 0.000 0.471 325 T N 2.075 116.618 114.554 -0.019 0.000 3.011 325 T HA 0.431 4.753 4.350 -0.047 0.000 0.303 325 T C -2.543 172.129 174.700 -0.047 0.000 0.997 325 T CA -1.061 61.021 62.100 -0.031 0.000 1.007 325 T CB 2.042 70.889 68.868 -0.036 0.000 1.017 325 T HN 0.169 nan 8.240 nan 0.000 0.443 326 P HA 0.511 nan 4.420 nan 0.000 0.274 326 P C -0.546 176.734 177.300 -0.034 0.000 1.256 326 P CA -0.673 62.401 63.100 -0.043 0.000 0.795 326 P CB 0.603 32.274 31.700 -0.048 0.000 1.038 327 R N -0.972 119.518 120.500 -0.016 0.000 2.692 327 R HA 0.639 4.951 4.340 -0.047 0.000 0.269 327 R C -3.044 173.270 176.300 0.023 0.000 1.030 327 R CA -1.920 54.182 56.100 0.003 0.000 0.882 327 R CB 0.495 30.832 30.300 0.063 0.000 1.250 327 R HN 0.156 nan 8.270 nan 0.000 0.465 328 P HA 0.190 nan 4.420 nan 0.000 0.323 328 P C -0.897 176.473 177.300 0.117 0.000 1.309 328 P CA -0.346 62.787 63.100 0.055 0.000 0.739 328 P CB 0.187 31.902 31.700 0.024 0.000 1.454 329 D N -0.050 120.407 120.400 0.094 0.000 2.399 329 D HA 0.090 4.702 4.640 -0.047 0.000 0.241 329 D C -0.082 176.278 176.300 0.100 0.000 1.133 329 D CA 0.333 54.375 54.000 0.071 0.000 0.890 329 D CB -0.267 40.554 40.800 0.034 0.000 1.201 329 D HN 0.201 nan 8.370 nan 0.000 0.432 330 D N 0.184 120.545 120.400 -0.064 0.000 2.472 330 D HA 0.265 4.877 4.640 -0.047 0.000 0.237 330 D C 1.596 177.777 176.300 -0.199 0.000 1.141 330 D CA 0.700 54.502 54.000 -0.330 0.000 0.875 330 D CB 0.626 41.236 40.800 -0.316 0.000 1.192 330 D HN 0.604 nan 8.370 nan 0.000 0.450 331 G N 1.435 110.055 108.800 -0.301 0.000 2.175 331 G HA2 -0.365 3.567 3.960 -0.047 0.000 0.265 331 G HA3 -0.365 3.567 3.960 -0.047 0.000 0.265 331 G C 1.019 175.984 174.900 0.108 0.000 0.979 331 G CA 1.049 46.125 45.100 -0.040 0.000 0.663 331 G HN 0.605 nan 8.290 nan 0.000 0.533 332 S N -0.897 114.923 115.700 0.201 0.000 2.548 332 S HA 0.407 4.849 4.470 -0.047 0.000 0.215 332 S C 1.001 175.660 174.600 0.098 0.000 0.976 332 S CA 0.049 58.322 58.200 0.123 0.000 0.908 332 S CB 0.167 63.426 63.200 0.099 0.000 0.781 332 S HN 0.495 nan 8.310 nan 0.000 0.519 333 I N 4.307 124.961 120.570 0.139 0.000 2.347 333 I HA 0.139 4.281 4.170 -0.047 0.000 0.294 333 I C 0.650 176.783 176.117 0.026 0.000 1.090 333 I CA -0.319 60.976 61.300 -0.007 0.000 1.314 333 I CB 0.548 38.423 38.000 -0.208 0.000 1.423 333 I HN 0.260 nan 8.210 nan 0.000 0.503 334 T N 2.753 117.309 114.554 0.003 0.000 2.904 334 T HA 0.716 5.038 4.350 -0.047 0.000 0.290 334 T C 0.427 175.123 174.700 -0.007 0.000 1.018 334 T CA 0.021 62.124 62.100 0.005 0.000 1.075 334 T CB 1.814 70.681 68.868 -0.001 0.000 0.986 334 T HN 1.025 nan 8.240 nan 0.000 0.523 335 G N 2.257 111.054 108.800 -0.003 0.000 2.422 335 G HA2 0.207 4.139 3.960 -0.047 0.000 0.607 335 G HA3 0.207 4.139 3.960 -0.047 0.000 0.607 335 G C -2.777 172.119 174.900 -0.007 0.000 1.270 335 G CA -0.494 44.600 45.100 -0.010 0.000 0.992 335 G HN 0.885 nan 8.290 nan 0.000 0.499 336 P HA 0.415 nan 4.420 nan 0.000 0.307 336 P C 1.270 178.563 177.300 -0.011 0.000 1.306 336 P CA 0.168 63.261 63.100 -0.011 0.000 0.742 336 P CB 0.180 31.869 31.700 -0.017 0.000 1.349 337 c N -0.505 118.089 118.600 -0.010 0.000 2.419 337 c HA -0.054 4.488 4.570 -0.047 0.000 0.283 337 c C 2.123 176.198 174.090 -0.026 0.000 1.373 337 c CA 0.801 57.126 56.329 -0.006 0.000 1.781 337 c CB -1.413 41.098 42.510 0.003 0.000 1.886 337 c HN 0.615 nan 8.230 nan 0.000 0.520 338 E N 0.559 120.734 120.200 -0.042 0.000 2.474 338 E HA 0.060 4.382 4.350 -0.047 0.000 0.194 338 E C 0.491 177.055 176.600 -0.060 0.000 1.041 338 E CA 0.165 56.529 56.400 -0.060 0.000 0.874 338 E CB -0.304 29.351 29.700 -0.075 0.000 0.914 338 E HN 0.389 nan 8.360 nan 0.000 0.498 339 S N 2.573 118.241 115.700 -0.053 0.000 2.549 339 S HA 0.034 4.476 4.470 -0.047 0.000 0.286 339 S C 0.968 175.519 174.600 -0.082 0.000 1.314 339 S CA -0.417 57.746 58.200 -0.061 0.000 1.062 339 S CB 0.616 63.785 63.200 -0.053 0.000 0.865 339 S HN 0.186 nan 8.310 nan 0.000 0.498 340 N N 2.892 121.547 118.700 -0.076 0.000 2.004 340 N HA -0.075 4.637 4.740 -0.047 0.000 0.196 340 N C 1.734 177.161 175.510 -0.138 0.000 1.064 340 N CA 1.798 54.801 53.050 -0.078 0.000 0.855 340 N CB -0.626 37.842 38.487 -0.031 0.000 1.056 340 N HN 0.695 nan 8.380 nan 0.000 0.423 341 G N -0.605 108.111 108.800 -0.139 0.000 2.732 341 G HA2 0.084 4.016 3.960 -0.047 0.000 0.206 341 G HA3 0.084 4.016 3.960 -0.047 0.000 0.206 341 G C -0.141 174.714 174.900 -0.075 0.000 1.253 341 G CA -0.066 44.984 45.100 -0.082 0.000 0.796 341 G HN 0.139 nan 8.290 nan 0.000 0.616 342 D N 0.192 120.536 120.400 -0.094 0.000 2.277 342 D HA 0.415 5.027 4.640 -0.047 0.000 0.250 342 D C 0.052 176.298 176.300 -0.089 0.000 1.032 342 D CA -0.302 53.653 54.000 -0.075 0.000 0.947 342 D CB 1.588 42.355 40.800 -0.055 0.000 1.159 342 D HN 0.191 nan 8.370 nan 0.000 0.460 343 K N -0.054 120.305 120.400 -0.068 0.000 3.088 343 K HA -0.189 4.103 4.320 -0.047 0.000 0.273 343 K C 1.129 177.679 176.600 -0.084 0.000 1.111 343 K CA 0.594 56.840 56.287 -0.068 0.000 0.803 343 K CB -1.220 31.246 32.500 -0.056 0.000 1.226 343 K HN 0.614 nan 8.250 nan 0.000 0.485 344 G N 0.653 109.398 108.800 -0.091 0.000 2.572 344 G HA2 -0.097 3.834 3.960 -0.047 0.000 0.216 344 G HA3 -0.097 3.834 3.960 -0.047 0.000 0.216 344 G C 0.448 175.266 174.900 -0.135 0.000 1.133 344 G CA 0.529 45.567 45.100 -0.104 0.000 0.791 344 G HN 0.461 nan 8.290 nan 0.000 0.538 345 S N -0.296 115.321 115.700 -0.137 0.000 2.603 345 S HA 0.575 5.017 4.470 -0.047 0.000 0.268 345 S C 0.638 175.164 174.600 -0.124 0.000 1.317 345 S CA 0.309 58.410 58.200 -0.166 0.000 1.012 345 S CB 1.254 64.364 63.200 -0.151 0.000 0.926 345 S HN 1.730 nan 8.310 nan 0.000 0.539 346 G N 0.442 109.170 108.800 -0.120 0.000 2.828 346 G HA2 0.429 4.361 3.960 -0.047 0.000 0.463 346 G HA3 0.429 4.361 3.960 -0.047 0.000 0.463 346 G C -0.013 174.841 174.900 -0.076 0.000 1.394 346 G CA -0.326 44.725 45.100 -0.081 0.000 0.862 346 G HN 2.282 nan 8.290 nan 0.000 0.540 347 G N -1.604 107.171 108.800 -0.041 0.000 2.325 347 G HA2 0.686 4.618 3.960 -0.047 0.000 0.295 347 G HA3 0.686 4.618 3.960 -0.047 0.000 0.295 347 G C -1.470 173.436 174.900 0.010 0.000 1.274 347 G CA 0.180 45.264 45.100 -0.026 0.000 0.857 347 G HN 1.925 nan 8.290 nan 0.000 0.499 348 I N -0.192 120.381 120.570 0.005 0.000 2.752 348 I HA 0.365 4.507 4.170 -0.047 0.000 0.290 348 I C -0.573 175.468 176.117 -0.125 0.000 1.507 348 I CA -0.802 60.507 61.300 0.015 0.000 1.038 348 I CB 2.106 40.136 38.000 0.050 0.000 1.390 348 I HN 0.631 nan 8.210 nan 0.000 0.435 349 K N 4.016 124.135 120.400 -0.469 0.000 2.382 349 K HA 0.493 4.785 4.320 -0.047 0.000 0.275 349 K C -0.255 176.268 176.600 -0.128 0.000 1.009 349 K CA 0.160 56.174 56.287 -0.455 0.000 0.970 349 K CB 0.928 32.858 32.500 -0.950 0.000 0.934 349 K HN 0.751 nan 8.250 nan 0.000 0.479 350 G N 1.513 110.316 108.800 0.006 0.000 2.591 350 G HA2 0.496 4.428 3.960 -0.047 0.000 0.306 350 G HA3 0.496 4.428 3.960 -0.047 0.000 0.306 350 G C -0.530 174.484 174.900 0.191 0.000 1.334 350 G CA -0.873 44.292 45.100 0.108 0.000 0.981 350 G HN 0.734 nan 8.290 nan 0.000 0.491 351 G N -0.666 108.258 108.800 0.206 0.000 2.491 351 G HA2 0.503 4.435 3.960 -0.047 0.000 0.242 351 G HA3 0.503 4.435 3.960 -0.047 0.000 0.242 351 G C -1.080 174.018 174.900 0.331 0.000 1.266 351 G CA 0.003 45.236 45.100 0.223 0.000 0.844 351 G HN 1.007 nan 8.290 nan 0.000 0.571 352 F N 1.745 121.727 119.950 0.053 0.000 2.651 352 F HA 0.518 5.017 4.527 -0.046 0.000 0.327 352 F C -1.433 174.298 175.800 -0.115 0.000 1.133 352 F CA -1.106 56.843 58.000 -0.086 0.000 1.076 352 F CB 1.029 40.000 39.000 -0.048 0.000 1.315 352 F HN 0.638 nan 8.300 nan 0.000 0.499 353 V N 5.277 124.784 119.914 -0.679 0.000 3.147 353 V HA 0.563 4.655 4.120 -0.047 0.000 0.306 353 V C -1.593 174.104 176.094 -0.662 0.000 1.209 353 V CA -0.578 61.340 62.300 -0.636 0.000 1.023 353 V CB 2.614 34.341 31.823 -0.161 0.000 1.059 353 V HN 0.874 nan 8.190 nan 0.000 0.435 354 H N 2.663 121.575 119.070 -0.262 0.000 2.457 354 H HA 0.543 5.071 4.556 -0.047 0.000 0.335 354 H C -0.431 174.948 175.328 0.084 0.000 1.115 354 H CA -0.219 55.779 56.048 -0.083 0.000 1.219 354 H CB 1.570 31.282 29.762 -0.083 0.000 1.471 354 H HN 0.607 nan 8.280 nan 0.000 0.491 355 Q N 3.331 123.318 119.800 0.312 0.000 2.425 355 Q HA 0.277 4.588 4.340 -0.047 0.000 0.254 355 Q C -0.797 175.348 176.000 0.242 0.000 1.032 355 Q CA -0.818 55.168 55.803 0.305 0.000 0.798 355 Q CB 0.407 29.441 28.738 0.494 0.000 1.210 355 Q HN 0.595 nan 8.270 nan 0.000 0.491 356 R N 3.653 124.258 120.500 0.175 0.000 2.210 356 R HA 0.348 4.659 4.340 -0.047 0.000 0.338 356 R C -0.393 175.977 176.300 0.117 0.000 1.062 356 R CA 0.186 56.363 56.100 0.128 0.000 0.902 356 R CB 0.786 31.134 30.300 0.080 0.000 1.050 356 R HN 0.506 nan 8.270 nan 0.000 0.461 357 M N 0.933 120.607 119.600 0.123 0.000 2.654 357 M HA 0.335 4.787 4.480 -0.047 0.000 0.310 357 M C 1.331 177.670 176.300 0.065 0.000 1.211 357 M CA -0.381 54.977 55.300 0.098 0.000 0.947 357 M CB 1.666 34.337 32.600 0.117 0.000 1.647 357 M HN 0.689 nan 8.290 nan 0.000 0.481 358 A N 0.263 123.111 122.820 0.046 0.000 1.882 358 A HA -0.166 4.126 4.320 -0.047 0.000 0.220 358 A C 1.541 179.142 177.584 0.027 0.000 1.253 358 A CA 2.449 54.503 52.037 0.029 0.000 0.664 358 A CB -0.691 18.322 19.000 0.020 0.000 0.838 358 A HN 0.718 nan 8.150 nan 0.000 0.460 359 S N -1.122 114.597 115.700 0.031 0.000 2.751 359 S HA 0.383 4.825 4.470 -0.047 0.000 0.247 359 S C -0.252 174.372 174.600 0.042 0.000 1.103 359 S CA -0.368 57.849 58.200 0.028 0.000 1.090 359 S CB 0.065 63.275 63.200 0.017 0.000 0.928 359 S HN 0.549 nan 8.310 nan 0.000 0.502 360 K N 1.355 121.794 120.400 0.066 0.000 2.557 360 K HA 0.451 4.743 4.320 -0.047 0.000 0.257 360 K C -2.078 174.612 176.600 0.149 0.000 0.933 360 K CA -0.501 55.847 56.287 0.101 0.000 0.820 360 K CB 1.764 34.321 32.500 0.095 0.000 1.330 360 K HN 0.242 nan 8.250 nan 0.000 0.432 361 I N 2.680 123.349 120.570 0.164 0.000 2.389 361 I HA 0.457 4.598 4.170 -0.047 0.000 0.288 361 I C -0.111 176.108 176.117 0.169 0.000 0.999 361 I CA -0.274 61.130 61.300 0.173 0.000 1.129 361 I CB 1.483 39.562 38.000 0.131 0.000 1.288 361 I HN 0.709 nan 8.210 nan 0.000 0.444 362 G N 6.626 115.502 108.800 0.126 0.000 2.356 362 G HA2 0.498 4.429 3.960 -0.047 0.000 0.298 362 G HA3 0.498 4.429 3.960 -0.047 0.000 0.298 362 G C -0.681 174.085 174.900 -0.224 0.000 1.145 362 G CA -0.631 44.259 45.100 -0.350 0.000 0.850 362 G HN 0.618 nan 8.290 nan 0.000 0.487 363 R N 1.259 121.516 120.500 -0.406 0.000 2.337 363 R HA 0.243 4.554 4.340 -0.047 0.000 0.319 363 R C -1.260 174.729 176.300 -0.518 0.000 0.954 363 R CA -0.517 55.429 56.100 -0.256 0.000 0.840 363 R CB 1.525 31.832 30.300 0.012 0.000 1.164 363 R HN 0.561 nan 8.270 nan 0.000 0.472 364 W N 3.104 124.133 121.300 -0.452 0.000 2.417 364 W HA 0.391 5.024 4.660 -0.045 0.000 0.317 364 W C -0.221 176.061 176.519 -0.394 0.000 1.121 364 W CA -0.084 57.022 57.345 -0.400 0.000 1.208 364 W CB 0.705 29.849 29.460 -0.527 0.000 1.253 364 W HN 0.436 nan 8.180 nan 0.000 0.533 365 Y N 0.669 121.103 120.300 0.224 0.000 2.609 365 Y HA 0.598 5.120 4.550 -0.047 0.000 0.342 365 Y C 0.168 176.191 175.900 0.206 0.000 1.058 365 Y CA -1.402 56.830 58.100 0.220 0.000 1.055 365 Y CB 2.089 40.625 38.460 0.126 0.000 1.292 365 Y HN 0.309 nan 8.280 nan 0.000 0.476 366 S N 1.355 117.265 115.700 0.350 0.000 2.570 366 S HA 0.926 5.368 4.470 -0.047 0.000 0.286 366 S C -1.135 173.602 174.600 0.229 0.000 1.099 366 S CA -1.006 57.362 58.200 0.279 0.000 0.913 366 S CB 2.651 65.945 63.200 0.158 0.000 1.085 366 S HN 0.880 nan 8.310 nan 0.000 0.480 367 R N -0.301 120.340 120.500 0.234 0.000 2.707 367 R HA 0.605 4.917 4.340 -0.047 0.000 0.272 367 R C -0.783 175.601 176.300 0.140 0.000 1.011 367 R CA -0.715 55.462 56.100 0.128 0.000 0.893 367 R CB 0.681 30.982 30.300 0.002 0.000 1.233 367 R HN 0.754 nan 8.270 nan 0.000 0.464 368 T N 0.324 114.929 114.554 0.085 0.000 2.937 368 T HA 0.018 4.340 4.350 -0.047 0.000 0.316 368 T C 1.134 175.880 174.700 0.076 0.000 1.079 368 T CA -0.407 61.735 62.100 0.069 0.000 1.131 368 T CB 0.429 69.313 68.868 0.027 0.000 1.000 368 T HN 0.593 nan 8.240 nan 0.000 0.549 369 M N 1.818 121.459 119.600 0.068 0.000 2.229 369 M HA 0.104 4.555 4.480 -0.047 0.000 0.264 369 M C 1.422 177.749 176.300 0.044 0.000 1.063 369 M CA 0.881 56.219 55.300 0.064 0.000 1.114 369 M CB -0.708 31.920 32.600 0.047 0.000 1.387 369 M HN 0.828 nan 8.290 nan 0.000 0.420 370 S N -0.422 115.294 115.700 0.027 0.000 2.585 370 S HA 0.189 4.630 4.470 -0.047 0.000 0.277 370 S C 1.047 175.650 174.600 0.004 0.000 1.241 370 S CA -0.497 57.710 58.200 0.012 0.000 1.041 370 S CB 0.897 64.097 63.200 0.000 0.000 0.987 370 S HN 0.312 nan 8.310 nan 0.000 0.512 371 K N 1.926 122.327 120.400 0.002 0.000 2.217 371 K HA 0.000 4.292 4.320 -0.047 0.000 0.202 371 K C 0.982 177.572 176.600 -0.016 0.000 1.051 371 K CA 1.329 57.615 56.287 -0.002 0.000 0.952 371 K CB 0.010 32.512 32.500 0.005 0.000 0.736 371 K HN 0.622 nan 8.250 nan 0.000 0.453 372 T N -0.288 114.251 114.554 -0.025 0.000 2.975 372 T HA 0.156 4.478 4.350 -0.047 0.000 0.261 372 T C 0.084 174.745 174.700 -0.064 0.000 0.984 372 T CA -0.022 62.054 62.100 -0.040 0.000 0.911 372 T CB 0.701 69.549 68.868 -0.033 0.000 1.127 372 T HN -0.035 nan 8.240 nan 0.000 0.514 373 K N 1.283 121.643 120.400 -0.067 0.000 2.395 373 K HA 0.492 4.784 4.320 -0.047 0.000 0.247 373 K C -0.474 176.047 176.600 -0.131 0.000 0.973 373 K CA -0.882 55.344 56.287 -0.102 0.000 0.828 373 K CB 2.118 34.582 32.500 -0.060 0.000 1.272 373 K HN -0.113 nan 8.250 nan 0.000 0.439 374 R N 1.850 122.200 120.500 -0.250 0.000 4.792 374 R HA 0.193 4.505 4.340 -0.047 0.000 0.205 374 R C -0.319 175.920 176.300 -0.102 0.000 1.875 374 R CA 0.065 55.968 56.100 -0.330 0.000 1.588 374 R CB -0.161 29.553 30.300 -0.977 0.000 1.401 374 R HN 0.217 nan 8.270 nan 0.000 0.834 375 M N 0.455 120.044 119.600 -0.019 0.000 2.311 375 M HA 0.384 4.836 4.480 -0.047 0.000 0.325 375 M C 0.583 176.914 176.300 0.050 0.000 1.061 375 M CA -0.470 54.856 55.300 0.045 0.000 0.957 375 M CB 1.559 34.179 32.600 0.034 0.000 1.646 375 M HN 0.494 nan 8.290 nan 0.000 0.434 376 G N 2.710 111.551 108.800 0.068 0.000 2.819 376 G HA2 -0.037 3.895 3.960 -0.047 0.000 0.682 376 G HA3 -0.037 3.895 3.960 -0.047 0.000 0.682 376 G C -1.254 173.686 174.900 0.067 0.000 1.481 376 G CA -0.638 44.496 45.100 0.058 0.000 0.904 376 G HN 0.752 nan 8.290 nan 0.000 0.563 377 M N 0.775 120.404 119.600 0.048 0.000 2.322 377 M HA 0.677 5.129 4.480 -0.047 0.000 0.286 377 M C 0.071 176.375 176.300 0.007 0.000 1.111 377 M CA 0.455 55.785 55.300 0.050 0.000 0.941 377 M CB 1.925 34.555 32.600 0.050 0.000 1.671 377 M HN 1.738 nan 8.290 nan 0.000 0.470 378 G N 3.190 112.027 108.800 0.061 0.000 2.420 378 G HA2 0.663 4.594 3.960 -0.047 0.000 0.331 378 G HA3 0.663 4.594 3.960 -0.047 0.000 0.331 378 G C -2.149 172.721 174.900 -0.050 0.000 1.168 378 G CA -0.652 44.420 45.100 -0.046 0.000 0.936 378 G HN 0.745 nan 8.290 nan 0.000 0.479 379 L N 1.225 122.307 121.223 -0.234 0.000 2.282 379 L HA 0.702 5.014 4.340 -0.047 0.000 0.288 379 L C -1.247 175.437 176.870 -0.311 0.000 1.033 379 L CA -0.924 53.842 54.840 -0.124 0.000 0.807 379 L CB 0.577 42.565 42.059 -0.117 0.000 1.209 379 L HN 0.514 nan 8.230 nan 0.000 0.423 380 Y N 3.445 123.780 120.300 0.057 0.000 2.598 380 Y HA 0.798 5.319 4.550 -0.047 0.000 0.340 380 Y C -0.418 175.431 175.900 -0.086 0.000 1.038 380 Y CA -0.750 57.349 58.100 -0.002 0.000 1.100 380 Y CB 2.217 40.674 38.460 -0.005 0.000 1.281 380 Y HN 0.415 nan 8.280 nan 0.000 0.488 381 V N 1.582 121.429 119.914 -0.111 0.000 3.048 381 V HA 0.656 4.747 4.120 -0.047 0.000 0.303 381 V C -1.876 173.996 176.094 -0.370 0.000 1.214 381 V CA -0.749 61.221 62.300 -0.550 0.000 0.984 381 V CB 2.272 33.235 31.823 -1.433 0.000 1.054 381 V HN 0.792 nan 8.190 nan 0.000 0.430 382 K N 3.795 123.942 120.400 -0.423 0.000 2.498 382 K HA 0.646 4.938 4.320 -0.047 0.000 0.254 382 K C -2.255 174.122 176.600 -0.372 0.000 0.933 382 K CA -0.497 55.634 56.287 -0.259 0.000 0.806 382 K CB 1.973 34.418 32.500 -0.092 0.000 1.301 382 K HN 0.653 nan 8.250 nan 0.000 0.432 383 Y N 3.145 123.384 120.300 -0.101 0.000 2.331 383 Y HA 0.260 4.782 4.550 -0.047 0.000 0.338 383 Y C 0.090 175.972 175.900 -0.031 0.000 0.992 383 Y CA 0.027 58.089 58.100 -0.064 0.000 1.121 383 Y CB 1.161 39.585 38.460 -0.060 0.000 1.184 383 Y HN 0.790 nan 8.280 nan 0.000 0.469 384 D N 0.874 121.345 120.400 0.118 0.000 4.443 384 D HA -0.125 4.487 4.640 -0.047 0.000 0.302 384 D C 0.495 176.806 176.300 0.018 0.000 2.380 384 D CA 1.811 55.850 54.000 0.065 0.000 1.094 384 D CB -0.586 40.254 40.800 0.067 0.000 1.105 384 D HN 1.097 nan 8.370 nan 0.000 1.285 385 G N -0.233 108.569 108.800 0.003 0.000 2.757 385 G HA2 0.120 4.052 3.960 -0.047 0.000 0.638 385 G HA3 0.120 4.052 3.960 -0.047 0.000 0.638 385 G C -1.171 173.694 174.900 -0.057 0.000 1.344 385 G CA 0.348 45.434 45.100 -0.024 0.000 0.855 385 G HN 0.856 nan 8.290 nan 0.000 0.537 386 D N 0.310 120.668 120.400 -0.071 0.000 2.349 386 D HA 0.621 5.233 4.640 -0.047 0.000 0.232 386 D C -1.016 175.180 176.300 -0.172 0.000 1.071 386 D CA -2.299 51.628 54.000 -0.121 0.000 0.832 386 D CB 1.688 42.463 40.800 -0.041 0.000 1.086 386 D HN 0.023 nan 8.370 nan 0.000 0.504 387 P HA -0.017 nan 4.420 nan 0.000 0.225 387 P C 0.940 178.114 177.300 -0.210 0.000 1.148 387 P CA 0.454 63.285 63.100 -0.449 0.000 0.779 387 P CB 0.133 31.198 31.700 -1.058 0.000 0.780 388 W N 0.223 121.389 121.300 -0.225 0.000 2.595 388 W HA 0.052 4.683 4.660 -0.047 0.000 0.257 388 W C 1.767 178.240 176.519 -0.077 0.000 1.267 388 W CA 1.754 59.034 57.345 -0.108 0.000 1.300 388 W CB -1.378 28.064 29.460 -0.029 0.000 1.120 388 W HN 0.165 nan 8.180 nan 0.000 0.618 389 T N -4.996 109.637 114.554 0.130 0.000 2.980 389 T HA 0.083 4.405 4.350 -0.047 0.000 0.252 389 T C -0.002 174.706 174.700 0.013 0.000 0.962 389 T CA -0.147 61.994 62.100 0.067 0.000 0.932 389 T CB 0.011 68.921 68.868 0.069 0.000 1.188 389 T HN -0.365 nan 8.240 nan 0.000 0.500 390 D N 3.148 123.536 120.400 -0.020 0.000 2.358 390 D HA 0.322 4.934 4.640 -0.047 0.000 0.258 390 D C 1.129 177.397 176.300 -0.054 0.000 1.223 390 D CA 0.209 54.183 54.000 -0.043 0.000 0.886 390 D CB 1.436 42.194 40.800 -0.069 0.000 1.120 390 D HN 0.462 nan 8.370 nan 0.000 0.482 391 S N 0.926 116.600 115.700 -0.042 0.000 2.575 391 S HA 0.003 4.444 4.470 -0.047 0.000 0.215 391 S C 0.509 175.064 174.600 -0.075 0.000 0.966 391 S CA -0.537 57.634 58.200 -0.047 0.000 0.911 391 S CB 0.189 63.375 63.200 -0.024 0.000 0.780 391 S HN 0.283 nan 8.310 nan 0.000 0.514 392 D N 3.297 123.654 120.400 -0.071 0.000 2.525 392 D HA 0.346 4.958 4.640 -0.047 0.000 0.235 392 D C 0.478 176.713 176.300 -0.108 0.000 1.137 392 D CA 0.506 54.461 54.000 -0.074 0.000 0.868 392 D CB 0.770 41.535 40.800 -0.058 0.000 1.180 392 D HN 0.480 nan 8.370 nan 0.000 0.465 393 A N 2.777 125.533 122.820 -0.107 0.000 2.531 393 A HA 0.108 4.400 4.320 -0.047 0.000 0.236 393 A C 0.018 177.538 177.584 -0.106 0.000 1.062 393 A CA -0.297 51.661 52.037 -0.131 0.000 0.760 393 A CB 0.189 19.128 19.000 -0.101 0.000 0.995 393 A HN 0.444 nan 8.150 nan 0.000 0.501 394 L N 1.743 122.886 121.223 -0.132 0.000 2.380 394 L HA 0.389 4.701 4.340 -0.047 0.000 0.273 394 L C 1.046 177.952 176.870 0.060 0.000 1.138 394 L CA 0.487 55.283 54.840 -0.072 0.000 0.832 394 L CB 0.676 42.644 42.059 -0.153 0.000 1.124 394 L HN 0.776 nan 8.230 nan 0.000 0.454 395 A N 4.530 127.369 122.820 0.031 0.000 2.484 395 A HA 0.237 4.529 4.320 -0.047 0.000 0.268 395 A C -0.149 177.455 177.584 0.033 0.000 1.114 395 A CA -0.360 51.692 52.037 0.024 0.000 0.780 395 A CB -0.528 18.457 19.000 -0.026 0.000 1.061 395 A HN 0.623 nan 8.150 nan 0.000 0.505 396 L N 3.938 125.163 121.223 0.004 0.000 2.500 396 L HA 0.238 4.550 4.340 -0.047 0.000 0.272 396 L C 1.213 177.950 176.870 -0.222 0.000 1.149 396 L CA 1.161 55.830 54.840 -0.285 0.000 0.897 396 L CB 0.649 42.588 42.059 -0.201 0.000 1.178 396 L HN 0.652 nan 8.230 nan 0.000 0.473 397 S N 3.119 118.659 115.700 -0.266 0.000 2.475 397 S HA 0.527 4.969 4.470 -0.047 0.000 0.224 397 S C 0.550 175.125 174.600 -0.042 0.000 1.042 397 S CA 0.387 58.549 58.200 -0.063 0.000 0.935 397 S CB -0.085 63.172 63.200 0.096 0.000 0.801 397 S HN 1.086 nan 8.310 nan 0.000 0.509 398 G N -0.132 108.584 108.800 -0.139 0.000 2.355 398 G HA2 0.397 4.329 3.960 -0.047 0.000 0.296 398 G HA3 0.397 4.329 3.960 -0.047 0.000 0.296 398 G C -1.822 172.995 174.900 -0.138 0.000 1.507 398 G CA -0.583 44.464 45.100 -0.087 0.000 0.823 398 G HN 0.174 nan 8.290 nan 0.000 0.569 399 V N 2.524 122.392 119.914 -0.077 0.000 2.353 399 V HA 0.234 4.325 4.120 -0.047 0.000 0.264 399 V C 1.315 177.358 176.094 -0.086 0.000 1.049 399 V CA -0.047 62.210 62.300 -0.072 0.000 0.896 399 V CB 0.821 32.632 31.823 -0.020 0.000 1.025 399 V HN 0.791 nan 8.190 nan 0.000 0.475 400 M N 3.902 123.386 119.600 -0.193 0.000 2.248 400 M HA 0.108 4.560 4.480 -0.047 0.000 0.265 400 M C 0.137 176.397 176.300 -0.066 0.000 1.079 400 M CA 1.315 56.398 55.300 -0.361 0.000 1.150 400 M CB 0.295 32.481 32.600 -0.690 0.000 1.366 400 M HN 0.432 nan 8.290 nan 0.000 0.433 401 V N 1.044 120.942 119.914 -0.028 0.000 2.443 401 V HA 0.214 4.306 4.120 -0.047 0.000 0.293 401 V C 0.098 176.203 176.094 0.018 0.000 1.021 401 V CA -1.141 61.175 62.300 0.028 0.000 0.848 401 V CB 1.441 33.298 31.823 0.057 0.000 0.998 401 V HN 0.406 nan 8.190 nan 0.000 0.424 402 S N 4.880 120.587 115.700 0.013 0.000 2.569 402 S HA 0.077 4.519 4.470 -0.047 0.000 0.274 402 S C 1.223 175.837 174.600 0.023 0.000 1.353 402 S CA 0.096 58.304 58.200 0.013 0.000 1.023 402 S CB 0.493 63.695 63.200 0.003 0.000 0.876 402 S HN 0.757 nan 8.310 nan 0.000 0.540 403 M N 1.111 120.725 119.600 0.023 0.000 2.426 403 M HA -0.071 4.381 4.480 -0.047 0.000 0.261 403 M C 1.348 177.665 176.300 0.028 0.000 1.068 403 M CA 1.726 57.042 55.300 0.027 0.000 1.066 403 M CB -0.801 31.813 32.600 0.023 0.000 1.399 403 M HN 0.845 nan 8.290 nan 0.000 0.449 404 E N 0.016 120.230 120.200 0.023 0.000 2.478 404 E HA 0.062 4.384 4.350 -0.047 0.000 0.194 404 E C 0.030 176.648 176.600 0.030 0.000 1.045 404 E CA 0.344 56.758 56.400 0.023 0.000 0.868 404 E CB 0.160 29.869 29.700 0.014 0.000 0.885 404 E HN 0.456 nan 8.360 nan 0.000 0.505 405 E N 0.610 120.832 120.200 0.037 0.000 2.235 405 E HA 0.280 4.602 4.350 -0.047 0.000 0.265 405 E C -2.432 174.217 176.600 0.082 0.000 0.940 405 E CA -2.453 53.975 56.400 0.047 0.000 0.819 405 E CB 1.166 30.887 29.700 0.035 0.000 1.206 405 E HN -0.073 nan 8.360 nan 0.000 0.409 406 P HA 0.174 nan 4.420 nan 0.000 0.275 406 P C -0.449 176.992 177.300 0.235 0.000 1.227 406 P CA -0.302 62.925 63.100 0.213 0.000 0.781 406 P CB 0.686 32.497 31.700 0.184 0.000 0.906 407 G N 2.099 111.084 108.800 0.308 0.000 2.954 407 G HA2 0.388 4.320 3.960 -0.047 0.000 0.290 407 G HA3 0.388 4.320 3.960 -0.047 0.000 0.290 407 G C -0.863 174.241 174.900 0.341 0.000 1.574 407 G CA -0.422 44.846 45.100 0.280 0.000 1.088 407 G HN 0.333 nan 8.290 nan 0.000 0.557 408 W N 0.972 122.344 121.300 0.120 0.000 1.915 408 W HA 0.493 5.126 4.660 -0.045 0.000 0.645 408 W C 0.404 177.121 176.519 0.330 0.000 1.464 408 W CA -0.559 56.899 57.345 0.189 0.000 0.979 408 W CB -0.549 28.974 29.460 0.106 0.000 3.499 408 W HN 0.328 nan 8.180 nan 0.000 0.750 409 Y N 1.660 122.223 120.300 0.438 0.000 2.702 409 Y HA 0.231 4.752 4.550 -0.047 0.000 0.336 409 Y C 0.807 176.906 175.900 0.332 0.000 1.235 409 Y CA -0.631 57.680 58.100 0.351 0.000 1.492 409 Y CB -0.209 38.482 38.460 0.386 0.000 1.308 409 Y HN 0.026 nan 8.280 nan 0.000 0.589 410 S N 3.332 119.257 115.700 0.375 0.000 2.627 410 S HA 0.923 5.365 4.470 -0.047 0.000 0.283 410 S C -1.198 173.575 174.600 0.288 0.000 1.127 410 S CA -0.864 57.479 58.200 0.238 0.000 0.863 410 S CB 2.275 65.548 63.200 0.123 0.000 1.121 410 S HN 0.508 nan 8.310 nan 0.000 0.479 411 F N -1.789 118.332 119.950 0.285 0.000 2.654 411 F HA 0.896 5.395 4.527 -0.047 0.000 0.308 411 F C -0.200 175.799 175.800 0.332 0.000 1.108 411 F CA -0.915 57.254 58.000 0.282 0.000 0.957 411 F CB 0.910 40.095 39.000 0.308 0.000 1.309 411 F HN 0.899 nan 8.300 nan 0.000 0.446 412 G N 0.747 109.822 108.800 0.458 0.000 2.441 412 G HA2 0.772 4.704 3.960 -0.047 0.000 0.334 412 G HA3 0.772 4.704 3.960 -0.047 0.000 0.334 412 G C -1.743 173.507 174.900 0.584 0.000 1.161 412 G CA -0.902 44.403 45.100 0.340 0.000 0.935 412 G HN 1.203 nan 8.290 nan 0.000 0.488 413 F N -1.934 118.153 119.950 0.229 0.000 2.807 413 F HA 0.727 5.228 4.527 -0.044 0.000 0.316 413 F C -1.181 174.705 175.800 0.144 0.000 1.162 413 F CA -1.333 56.804 58.000 0.228 0.000 0.910 413 F CB 1.448 40.646 39.000 0.331 0.000 1.314 413 F HN 0.430 nan 8.300 nan 0.000 0.454 414 E N 2.182 122.530 120.200 0.246 0.000 2.241 414 E HA 0.512 4.833 4.350 -0.047 0.000 0.263 414 E C -1.153 175.556 176.600 0.182 0.000 0.882 414 E CA -0.729 55.721 56.400 0.083 0.000 0.769 414 E CB 2.933 32.695 29.700 0.103 0.000 1.185 414 E HN 0.514 nan 8.360 nan 0.000 0.415 415 I N 2.947 123.574 120.570 0.095 0.000 2.472 415 I HA 0.169 4.311 4.170 -0.047 0.000 0.290 415 I C 0.254 176.409 176.117 0.063 0.000 1.016 415 I CA -0.652 60.724 61.300 0.125 0.000 1.348 415 I CB 0.639 38.697 38.000 0.096 0.000 1.417 415 I HN 0.221 nan 8.210 nan 0.000 0.521 416 K N 4.391 124.828 120.400 0.061 0.000 2.281 416 K HA 0.334 4.626 4.320 -0.047 0.000 0.272 416 K C -0.728 175.883 176.600 0.019 0.000 1.048 416 K CA -0.746 55.562 56.287 0.034 0.000 0.898 416 K CB 1.400 33.917 32.500 0.028 0.000 1.128 416 K HN 0.421 nan 8.250 nan 0.000 0.460 417 D N 2.241 122.647 120.400 0.010 0.000 2.414 417 D HA 0.054 4.666 4.640 -0.047 0.000 0.259 417 D C 1.074 177.377 176.300 0.005 0.000 1.269 417 D CA -0.234 53.768 54.000 0.004 0.000 1.028 417 D CB 0.935 41.733 40.800 -0.004 0.000 1.093 417 D HN 0.296 nan 8.370 nan 0.000 0.545 418 K N -0.167 120.234 120.400 0.002 0.000 2.032 418 K HA -0.125 4.167 4.320 -0.047 0.000 0.209 418 K C 1.118 177.721 176.600 0.004 0.000 1.048 418 K CA 1.372 57.661 56.287 0.003 0.000 0.927 418 K CB 0.084 32.585 32.500 0.000 0.000 0.712 418 K HN 0.258 nan 8.250 nan 0.000 0.441 419 K N -0.800 119.603 120.400 0.004 0.000 2.483 419 K HA 0.111 4.402 4.320 -0.047 0.000 0.206 419 K C -0.468 176.136 176.600 0.008 0.000 1.086 419 K CA -0.210 56.080 56.287 0.005 0.000 1.052 419 K CB 1.010 33.512 32.500 0.002 0.000 0.904 419 K HN 0.258 nan 8.250 nan 0.000 0.557 420 c N -1.298 117.307 118.600 0.009 0.000 3.239 420 c HA 0.535 5.076 4.570 -0.047 0.000 0.317 420 c C -1.483 172.614 174.090 0.012 0.000 1.310 420 c CA -1.377 54.959 56.329 0.012 0.000 1.371 420 c CB 1.458 43.974 42.510 0.011 0.000 1.714 420 c HN 0.035 nan 8.230 nan 0.000 0.473 421 D N 1.238 121.649 120.400 0.018 0.000 2.198 421 D HA 0.500 5.112 4.640 -0.047 0.000 0.245 421 D C -0.453 175.843 176.300 -0.008 0.000 1.079 421 D CA -0.045 53.967 54.000 0.019 0.000 0.854 421 D CB 2.004 42.828 40.800 0.040 0.000 1.148 421 D HN 0.501 nan 8.370 nan 0.000 0.456 422 V N 5.156 125.048 119.914 -0.037 0.000 2.333 422 V HA 0.258 4.350 4.120 -0.047 0.000 0.274 422 V C -2.095 173.890 176.094 -0.182 0.000 1.028 422 V CA -1.542 60.692 62.300 -0.110 0.000 0.851 422 V CB 1.368 33.116 31.823 -0.125 0.000 1.000 422 V HN 0.379 nan 8.190 nan 0.000 0.456 423 P HA 0.359 nan 4.420 nan 0.000 0.281 423 P C -0.776 176.213 177.300 -0.519 0.000 1.252 423 P CA -0.181 62.773 63.100 -0.243 0.000 0.778 423 P CB 0.946 32.599 31.700 -0.078 0.000 0.895 424 c N 3.745 121.986 118.600 -0.599 0.000 2.971 424 c HA 0.638 5.180 4.570 -0.047 0.000 0.310 424 c C -0.316 173.522 174.090 -0.420 0.000 1.285 424 c CA -0.562 55.303 56.329 -0.774 0.000 1.593 424 c CB 1.791 43.486 42.510 -1.359 0.000 2.076 424 c HN 0.443 nan 8.230 nan 0.000 0.472 425 I N 1.930 122.438 120.570 -0.104 0.000 2.478 425 I HA 0.475 4.617 4.170 -0.047 0.000 0.287 425 I C 0.413 176.537 176.117 0.012 0.000 1.042 425 I CA 0.375 61.692 61.300 0.029 0.000 1.067 425 I CB 1.229 39.314 38.000 0.142 0.000 1.233 425 I HN 0.917 nan 8.210 nan 0.000 0.431 426 G N 6.505 115.121 108.800 -0.308 0.000 2.410 426 G HA2 0.788 4.720 3.960 -0.047 0.000 0.330 426 G HA3 0.788 4.720 3.960 -0.047 0.000 0.330 426 G C -0.811 173.722 174.900 -0.613 0.000 1.142 426 G CA -0.426 44.368 45.100 -0.510 0.000 0.902 426 G HN 0.471 nan 8.290 nan 0.000 0.491 427 I N 0.462 120.975 120.570 -0.095 0.000 2.439 427 I HA 0.215 4.357 4.170 -0.047 0.000 0.285 427 I C 0.098 176.362 176.117 0.245 0.000 1.021 427 I CA -0.567 60.787 61.300 0.090 0.000 1.091 427 I CB 2.347 40.426 38.000 0.131 0.000 1.242 427 I HN 0.513 nan 8.210 nan 0.000 0.439 428 E N 7.665 128.087 120.200 0.369 0.000 2.292 428 E HA 0.163 4.485 4.350 -0.047 0.000 0.265 428 E C -0.754 175.975 176.600 0.215 0.000 1.093 428 E CA -0.102 56.500 56.400 0.336 0.000 0.922 428 E CB 0.538 30.486 29.700 0.413 0.000 1.001 428 E HN 0.537 nan 8.360 nan 0.000 0.444 429 M N 5.364 125.011 119.600 0.077 0.000 2.628 429 M HA 0.192 4.644 4.480 -0.047 0.000 0.327 429 M C -0.687 175.394 176.300 -0.366 0.000 1.223 429 M CA -0.671 54.604 55.300 -0.042 0.000 1.221 429 M CB 1.113 33.700 32.600 -0.022 0.000 1.202 429 M HN 0.176 nan 8.290 nan 0.000 0.473 430 V N 2.345 121.919 119.914 -0.567 0.000 2.740 430 V HA -0.037 4.055 4.120 -0.047 0.000 0.303 430 V C 0.598 176.171 176.094 -0.867 0.000 1.054 430 V CA 0.033 61.761 62.300 -0.953 0.000 1.106 430 V CB 0.149 30.868 31.823 -1.841 0.000 0.957 430 V HN 0.570 nan 8.190 nan 0.000 0.486 431 H N 2.896 121.653 119.070 -0.521 0.000 2.685 431 H HA 0.323 4.850 4.556 -0.048 0.000 0.286 431 H C -0.760 174.194 175.328 -0.624 0.000 1.102 431 H CA -0.598 55.180 56.048 -0.451 0.000 1.254 431 H CB 0.956 30.496 29.762 -0.371 0.000 1.397 431 H HN 0.600 nan 8.280 nan 0.000 0.473 432 D N 2.191 122.387 120.400 -0.339 0.000 2.381 432 D HA 0.244 4.856 4.640 -0.047 0.000 0.235 432 D C 0.735 176.963 176.300 -0.120 0.000 1.068 432 D CA -0.594 53.306 54.000 -0.166 0.000 0.832 432 D CB 1.091 41.949 40.800 0.096 0.000 1.101 432 D HN 0.728 nan 8.370 nan 0.000 0.515 433 G N 2.207 110.903 108.800 -0.173 0.000 3.993 433 G HA2 0.539 4.471 3.960 -0.047 0.000 0.294 433 G HA3 0.539 4.471 3.960 -0.047 0.000 0.294 433 G C 0.648 175.489 174.900 -0.098 0.000 1.043 433 G CA 0.056 45.053 45.100 -0.171 0.000 0.839 433 G HN 0.861 nan 8.290 nan 0.000 0.516 434 G N 1.056 109.837 108.800 -0.031 0.000 2.828 434 G HA2 -0.199 3.733 3.960 -0.047 0.000 0.463 434 G HA3 -0.199 3.733 3.960 -0.047 0.000 0.463 434 G C 0.769 175.634 174.900 -0.058 0.000 1.394 434 G CA 0.035 45.117 45.100 -0.030 0.000 0.862 434 G HN 0.847 nan 8.290 nan 0.000 0.540 435 K N -0.487 119.880 120.400 -0.055 0.000 2.486 435 K HA 0.155 4.447 4.320 -0.047 0.000 0.194 435 K C 1.125 177.712 176.600 -0.020 0.000 1.033 435 K CA 1.589 57.842 56.287 -0.057 0.000 1.004 435 K CB 0.249 32.718 32.500 -0.053 0.000 0.798 435 K HN 0.380 nan 8.250 nan 0.000 0.495 436 E N 1.213 121.402 120.200 -0.018 0.000 2.445 436 E HA 0.040 4.362 4.350 -0.047 0.000 0.189 436 E C 0.046 176.659 176.600 0.021 0.000 1.069 436 E CA 0.266 56.671 56.400 0.008 0.000 0.871 436 E CB 0.548 30.250 29.700 0.003 0.000 0.991 436 E HN 0.328 nan 8.360 nan 0.000 0.481 437 T N -0.805 113.737 114.554 -0.019 0.000 2.626 437 T HA 0.332 4.653 4.350 -0.047 0.000 0.299 437 T C -1.176 173.460 174.700 -0.107 0.000 1.181 437 T CA -0.932 61.138 62.100 -0.049 0.000 1.053 437 T CB 0.484 69.221 68.868 -0.218 0.000 1.566 437 T HN 0.225 nan 8.240 nan 0.000 0.486 438 W N 1.472 122.516 121.300 -0.428 0.000 2.129 438 W HA 0.519 5.154 4.660 -0.041 0.000 0.349 438 W C -0.481 175.913 176.519 -0.210 0.000 1.279 438 W CA -0.415 56.634 57.345 -0.492 0.000 1.306 438 W CB -0.228 28.630 29.460 -1.004 0.000 1.140 438 W HN 0.641 nan 8.180 nan 0.000 0.613 439 H N 1.212 120.316 119.070 0.057 0.000 3.162 439 H HA 0.293 4.821 4.556 -0.047 0.000 0.309 439 H C -1.356 174.024 175.328 0.086 0.000 1.156 439 H CA 0.076 56.090 56.048 -0.057 0.000 1.586 439 H CB 1.577 31.268 29.762 -0.119 0.000 1.740 439 H HN 0.489 nan 8.280 nan 0.000 0.525 440 S N 2.595 118.288 115.700 -0.012 0.000 2.851 440 S HA 0.914 5.356 4.470 -0.047 0.000 0.313 440 S C -1.373 173.249 174.600 0.037 0.000 1.163 440 S CA -0.030 58.214 58.200 0.073 0.000 0.850 440 S CB 1.857 65.171 63.200 0.191 0.000 1.245 440 S HN 0.737 nan 8.310 nan 0.000 0.558 441 A N 0.317 123.240 122.820 0.170 0.000 2.475 441 A HA 0.900 5.192 4.320 -0.047 0.000 0.301 441 A C -0.311 177.399 177.584 0.209 0.000 1.059 441 A CA -0.214 51.817 52.037 -0.010 0.000 0.710 441 A CB 1.157 20.116 19.000 -0.069 0.000 1.288 441 A HN 1.247 nan 8.150 nan 0.000 0.408 442 A N 0.264 123.132 122.820 0.079 0.000 2.239 442 A HA 0.865 5.157 4.320 -0.047 0.000 0.303 442 A C 0.106 177.791 177.584 0.169 0.000 1.114 442 A CA -0.333 51.821 52.037 0.195 0.000 0.871 442 A CB 0.587 19.691 19.000 0.173 0.000 1.201 442 A HN 0.935 nan 8.150 nan 0.000 0.506 443 T N 0.594 115.263 114.554 0.191 0.000 2.949 443 T HA 0.591 4.913 4.350 -0.047 0.000 0.300 443 T C -0.463 174.320 174.700 0.138 0.000 0.988 443 T CA 0.175 62.398 62.100 0.204 0.000 0.993 443 T CB 1.196 70.202 68.868 0.230 0.000 0.984 443 T HN 1.102 nan 8.240 nan 0.000 0.442 444 A N 3.743 126.658 122.820 0.158 0.000 2.301 444 A HA 0.836 5.128 4.320 -0.047 0.000 0.312 444 A C -0.556 177.137 177.584 0.180 0.000 1.182 444 A CA -0.511 51.619 52.037 0.156 0.000 0.826 444 A CB 0.102 19.233 19.000 0.218 0.000 1.134 444 A HN 0.775 nan 8.150 nan 0.000 0.501 445 I N 2.166 122.805 120.570 0.115 0.000 2.418 445 I HA 0.332 4.474 4.170 -0.047 0.000 0.287 445 I C -1.159 174.962 176.117 0.006 0.000 1.008 445 I CA 0.058 61.449 61.300 0.151 0.000 1.104 445 I CB 1.329 39.434 38.000 0.175 0.000 1.264 445 I HN 0.614 nan 8.210 nan 0.000 0.438 446 Y N 4.442 124.753 120.300 0.018 0.000 2.377 446 Y HA 0.636 5.159 4.550 -0.046 0.000 0.339 446 Y C -0.032 175.687 175.900 -0.301 0.000 1.011 446 Y CA -0.464 57.612 58.100 -0.039 0.000 1.093 446 Y CB 1.726 40.251 38.460 0.108 0.000 1.201 446 Y HN 0.476 nan 8.280 nan 0.000 0.455 447 c N 3.107 121.469 118.600 -0.396 0.000 2.707 447 c HA 0.394 4.936 4.570 -0.047 0.000 0.313 447 c C -0.307 173.099 174.090 -1.140 0.000 1.209 447 c CA -1.249 54.569 56.329 -0.852 0.000 1.635 447 c CB 1.598 43.805 42.510 -0.504 0.000 2.206 447 c HN 0.748 nan 8.230 nan 0.000 0.485 448 L N 4.153 124.469 121.223 -1.511 0.000 2.654 448 L HA 0.279 4.590 4.340 -0.047 0.000 0.271 448 L C 0.030 176.669 176.870 -0.385 0.000 1.169 448 L CA 1.357 55.700 54.840 -0.827 0.000 0.947 448 L CB -0.350 41.393 42.059 -0.527 0.000 1.232 448 L HN 0.747 nan 8.230 nan 0.000 0.486 449 M N 4.409 123.871 119.600 -0.231 0.000 2.277 449 M HA 0.718 5.170 4.480 -0.047 0.000 0.282 449 M C 0.204 176.477 176.300 -0.044 0.000 1.074 449 M CA -0.141 55.087 55.300 -0.120 0.000 0.954 449 M CB 1.451 33.978 32.600 -0.121 0.000 1.672 449 M HN 0.670 nan 8.290 nan 0.000 0.471 450 G N 2.155 110.944 108.800 -0.017 0.000 2.645 450 G HA2 -0.163 3.769 3.960 -0.047 0.000 0.239 450 G HA3 -0.163 3.769 3.960 -0.047 0.000 0.239 450 G C -0.830 174.096 174.900 0.043 0.000 1.331 450 G CA 0.009 45.115 45.100 0.011 0.000 0.890 450 G HN 1.111 nan 8.290 nan 0.000 0.572 451 S N -1.083 114.645 115.700 0.046 0.000 2.689 451 S HA 0.917 5.359 4.470 -0.047 0.000 0.306 451 S C 0.844 175.485 174.600 0.068 0.000 1.104 451 S CA 1.311 59.550 58.200 0.066 0.000 0.973 451 S CB 1.112 64.341 63.200 0.048 0.000 1.121 451 S HN 2.860 nan 8.310 nan 0.000 0.523 452 G N 0.082 108.929 108.800 0.079 0.000 2.464 452 G HA2 0.267 4.199 3.960 -0.047 0.000 0.216 452 G HA3 0.267 4.199 3.960 -0.047 0.000 0.216 452 G C -0.421 174.536 174.900 0.096 0.000 1.186 452 G CA 0.241 45.384 45.100 0.071 0.000 1.010 452 G HN 1.389 nan 8.290 nan 0.000 0.585 453 Q N -1.064 118.787 119.800 0.086 0.000 2.337 453 Q HA 0.833 5.145 4.340 -0.047 0.000 0.266 453 Q C 0.284 176.352 176.000 0.114 0.000 1.023 453 Q CA -0.196 55.667 55.803 0.100 0.000 0.829 453 Q CB 1.676 30.459 28.738 0.074 0.000 1.306 453 Q HN 1.982 nan 8.270 nan 0.000 0.449 454 L N 2.384 123.693 121.223 0.143 0.000 2.706 454 L HA -0.098 4.214 4.340 -0.047 0.000 0.282 454 L C 0.228 177.195 176.870 0.161 0.000 1.219 454 L CA 0.154 55.095 54.840 0.168 0.000 0.935 454 L CB 0.451 42.607 42.059 0.163 0.000 1.204 454 L HN 0.852 nan 8.230 nan 0.000 0.491 455 L N 5.422 126.757 121.223 0.187 0.000 2.362 455 L HA 0.213 4.525 4.340 -0.047 0.000 0.204 455 L C -0.038 177.028 176.870 0.326 0.000 1.060 455 L CA 0.886 55.827 54.840 0.169 0.000 0.827 455 L CB -0.508 41.587 42.059 0.061 0.000 1.027 455 L HN 0.592 nan 8.230 nan 0.000 0.474 456 W N 1.236 122.615 121.300 0.133 0.000 2.819 456 W HA 0.336 4.967 4.660 -0.048 0.000 0.337 456 W C -0.276 176.374 176.519 0.218 0.000 1.077 456 W CA -1.749 55.673 57.345 0.128 0.000 1.226 456 W CB 1.126 30.631 29.460 0.076 0.000 1.419 456 W HN 0.082 nan 8.180 nan 0.000 0.502 457 D N 0.962 121.450 120.400 0.147 0.000 2.432 457 D HA 0.453 5.065 4.640 -0.047 0.000 0.258 457 D C -0.695 175.595 176.300 -0.017 0.000 1.146 457 D CA -0.206 53.855 54.000 0.102 0.000 1.015 457 D CB 1.344 42.144 40.800 -0.001 0.000 1.107 457 D HN 0.087 nan 8.370 nan 0.000 0.529 458 T N -0.269 114.333 114.554 0.079 0.000 2.829 458 T HA 0.505 4.827 4.350 -0.047 0.000 0.280 458 T C -0.132 174.558 174.700 -0.017 0.000 0.999 458 T CA -0.762 61.353 62.100 0.025 0.000 0.983 458 T CB 1.413 70.376 68.868 0.158 0.000 0.968 458 T HN 0.482 nan 8.240 nan 0.000 0.446 459 V N 0.477 120.353 119.914 -0.063 0.000 2.864 459 V HA 0.689 4.781 4.120 -0.047 0.000 0.314 459 V C 1.192 177.284 176.094 -0.004 0.000 1.073 459 V CA -0.533 61.745 62.300 -0.037 0.000 0.956 459 V CB 1.355 33.133 31.823 -0.074 0.000 1.023 459 V HN 0.938 nan 8.190 nan 0.000 0.435 460 T N -0.990 113.584 114.554 0.033 0.000 3.023 460 T HA 0.199 4.521 4.350 -0.047 0.000 0.266 460 T C 1.731 176.465 174.700 0.056 0.000 1.093 460 T CA 1.528 63.679 62.100 0.085 0.000 1.129 460 T CB -0.396 68.595 68.868 0.205 0.000 0.899 460 T HN 2.541 nan 8.240 nan 0.000 0.491 461 G N 0.628 109.442 108.800 0.023 0.000 2.189 461 G HA2 -0.251 3.680 3.960 -0.047 0.000 0.267 461 G HA3 -0.251 3.680 3.960 -0.047 0.000 0.267 461 G C 0.151 175.054 174.900 0.005 0.000 0.975 461 G CA 0.258 45.355 45.100 -0.005 0.000 0.644 461 G HN 0.778 nan 8.290 nan 0.000 0.537 462 V N 1.364 121.311 119.914 0.055 0.000 2.465 462 V HA 0.519 4.611 4.120 -0.047 0.000 0.279 462 V C 0.047 176.169 176.094 0.047 0.000 1.045 462 V CA -0.288 62.036 62.300 0.041 0.000 0.938 462 V CB 1.794 33.629 31.823 0.021 0.000 0.986 462 V HN 0.370 nan 8.190 nan 0.000 0.467 463 D N 4.370 124.789 120.400 0.033 0.000 2.303 463 D HA 0.339 4.951 4.640 -0.047 0.000 0.236 463 D C 0.643 176.973 176.300 0.051 0.000 1.068 463 D CA -0.440 53.578 54.000 0.029 0.000 0.830 463 D CB 1.652 42.465 40.800 0.022 0.000 1.109 463 D HN 0.453 nan 8.370 nan 0.000 0.496 464 M N 2.597 122.194 119.600 -0.005 0.000 2.562 464 M HA 0.034 4.486 4.480 -0.047 0.000 0.257 464 M C 1.648 177.954 176.300 0.011 0.000 1.099 464 M CA 0.324 55.590 55.300 -0.057 0.000 1.099 464 M CB 0.197 32.585 32.600 -0.353 0.000 1.427 464 M HN 0.513 nan 8.290 nan 0.000 0.489 465 A N 0.554 123.387 122.820 0.021 0.000 2.119 465 A HA 0.140 4.431 4.320 -0.047 0.000 0.216 465 A C 1.224 178.862 177.584 0.091 0.000 1.152 465 A CA 0.394 52.458 52.037 0.045 0.000 0.708 465 A CB -0.271 18.742 19.000 0.022 0.000 0.805 465 A HN 0.344 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.287 121.223 0.106 0.000 2.949 466 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 466 L CA 0.000 54.899 54.840 0.098 0.000 0.813 466 L CB 0.000 42.101 42.059 0.069 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502