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 1t8u_1_B DATA FIRST_RESID 136 DATA SEQUENCE PNSGTLALLL DEGSKQLPQA IIIGVKKGGT RALLEFLRVH PDVRAVGAEP DATA SEQUENCE HFFDRSYDKG LAWYRDLMPR TLDGQITMEK TPSYFVTREA PARISAMSKD DATA SEQUENCE TKLIVVVRDP VTRAISDYTQ TLSKRPDIPT FESLTFKNRT AGLIDTSWSA DATA SEQUENCE IQIGIYAKHL EHWLRHFPIR QMLFVSGERL ISDPAGELGR VQDFLGLKRI DATA SEQUENCE ITDKHFYFNK TKGFPcLKKA EGSSRPHcLG KTKGRTHPEI DREVVRRLRE DATA SEQUENCE FYRPFNLKFY QMTGHDFGWD G 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 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P C 0.000 177.292 177.300 -0.013 0.000 1.155 136 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 136 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 137 N N -1.788 116.905 118.700 -0.012 0.000 2.592 137 N HA 0.564 5.304 4.740 0.000 0.000 0.292 137 N C 0.851 176.355 175.510 -0.011 0.000 1.260 137 N CA -0.232 52.811 53.050 -0.011 0.000 0.910 137 N CB 0.523 39.004 38.487 -0.010 0.000 1.257 137 N HN 0.255 nan 8.380 nan 0.000 0.569 138 S N -0.685 115.009 115.700 -0.010 0.000 2.378 138 S HA -0.134 4.336 4.470 0.000 0.000 0.221 138 S C 1.882 176.476 174.600 -0.010 0.000 1.037 138 S CA 1.995 60.189 58.200 -0.009 0.000 1.069 138 S CB -1.493 61.702 63.200 -0.008 0.000 1.006 138 S HN 0.744 nan 8.310 nan 0.000 0.423 139 G N 0.116 108.910 108.800 -0.009 0.000 2.469 139 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 139 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 139 G C 1.513 176.407 174.900 -0.010 0.000 1.136 139 G CA 1.666 46.761 45.100 -0.009 0.000 0.759 139 G HN 0.584 nan 8.290 nan 0.000 0.562 140 T N 0.915 115.463 114.554 -0.011 0.000 2.614 140 T HA -0.049 4.301 4.350 0.000 0.000 0.263 140 T C 2.865 177.557 174.700 -0.013 0.000 1.055 140 T CA 2.327 64.419 62.100 -0.012 0.000 1.162 140 T CB -0.932 67.928 68.868 -0.013 0.000 0.863 140 T HN 0.357 nan 8.240 nan 0.000 0.414 141 L N 1.451 122.665 121.223 -0.014 0.000 1.990 141 L HA 0.174 4.514 4.340 0.000 0.000 0.213 141 L C 3.001 179.862 176.870 -0.015 0.000 1.072 141 L CA 2.662 57.493 54.840 -0.015 0.000 0.755 141 L CB -2.139 39.911 42.059 -0.015 0.000 0.889 141 L HN 0.547 nan 8.230 nan 0.000 0.432 142 A N -0.896 121.917 122.820 -0.013 0.000 1.986 142 A HA -0.150 4.170 4.320 0.000 0.000 0.220 142 A C 2.425 180.002 177.584 -0.012 0.000 1.171 142 A CA 2.003 54.033 52.037 -0.012 0.000 0.640 142 A CB -0.634 18.360 19.000 -0.010 0.000 0.811 142 A HN 0.870 nan 8.150 nan 0.000 0.451 143 L N -0.523 120.693 121.223 -0.012 0.000 1.988 143 L HA -0.076 4.264 4.340 0.000 0.000 0.207 143 L C 2.353 179.214 176.870 -0.014 0.000 1.071 143 L CA 1.751 56.584 54.840 -0.012 0.000 0.744 143 L CB -0.565 41.488 42.059 -0.011 0.000 0.893 143 L HN 0.408 nan 8.230 nan 0.000 0.433 144 L N -1.024 120.189 121.223 -0.016 0.000 2.046 144 L HA -0.231 4.109 4.340 0.000 0.000 0.208 144 L C 2.730 179.588 176.870 -0.021 0.000 1.077 144 L CA 1.418 56.246 54.840 -0.019 0.000 0.747 144 L CB -0.785 41.261 42.059 -0.023 0.000 0.896 144 L HN 0.426 nan 8.230 nan 0.000 0.432 145 L N -1.422 119.789 121.223 -0.019 0.000 2.275 145 L HA -0.219 4.121 4.340 0.000 0.000 0.215 145 L C 1.969 178.829 176.870 -0.017 0.000 1.119 145 L CA 2.587 57.415 54.840 -0.019 0.000 0.790 145 L CB -1.172 40.877 42.059 -0.018 0.000 0.919 145 L HN 0.382 nan 8.230 nan 0.000 0.443 146 D N -1.772 118.619 120.400 -0.014 0.000 2.490 146 D HA -0.068 4.572 4.640 0.000 0.000 0.244 146 D C 1.986 178.279 176.300 -0.012 0.000 0.979 146 D CA 1.016 55.009 54.000 -0.012 0.000 0.924 146 D CB 0.162 40.956 40.800 -0.010 0.000 1.075 146 D HN 0.628 nan 8.370 nan 0.000 0.488 147 E N -0.483 119.710 120.200 -0.012 0.000 2.476 147 E HA 0.278 4.629 4.350 0.000 0.000 0.199 147 E C 0.570 177.162 176.600 -0.014 0.000 1.021 147 E CA -0.176 56.217 56.400 -0.012 0.000 0.907 147 E CB 1.279 30.973 29.700 -0.010 0.000 0.974 147 E HN 0.177 nan 8.360 nan 0.000 0.489 148 G N 0.592 109.381 108.800 -0.017 0.000 2.552 148 G HA2 0.545 4.505 3.960 0.000 0.000 0.324 148 G HA3 0.545 4.505 3.960 0.000 0.000 0.324 148 G C -0.563 174.322 174.900 -0.026 0.000 1.217 148 G CA -0.290 44.797 45.100 -0.021 0.000 0.989 148 G HN 0.098 nan 8.290 nan 0.000 0.490 149 S N -1.086 114.595 115.700 -0.031 0.000 2.587 149 S HA 0.522 4.992 4.470 0.000 0.000 0.269 149 S C -1.323 173.247 174.600 -0.049 0.000 1.154 149 S CA -1.076 57.102 58.200 -0.037 0.000 0.824 149 S CB 1.701 64.883 63.200 -0.030 0.000 1.118 149 S HN 0.560 nan 8.310 nan 0.000 0.462 150 K N 1.252 121.615 120.400 -0.061 0.000 2.227 150 K HA 0.453 4.773 4.320 0.000 0.000 0.280 150 K C -0.422 176.129 176.600 -0.082 0.000 1.041 150 K CA -0.361 55.875 56.287 -0.085 0.000 0.905 150 K CB 1.053 33.489 32.500 -0.107 0.000 1.068 150 K HN 0.549 nan 8.250 nan 0.000 0.470 151 Q N 2.263 122.010 119.800 -0.088 0.000 2.387 151 Q HA 0.389 4.729 4.340 0.000 0.000 0.273 151 Q C -0.464 175.475 176.000 -0.101 0.000 1.089 151 Q CA -1.021 54.739 55.803 -0.071 0.000 0.824 151 Q CB 2.037 30.749 28.738 -0.044 0.000 1.367 151 Q HN 0.383 nan 8.270 nan 0.000 0.443 152 L N 3.221 124.405 121.223 -0.064 0.000 2.461 152 L HA 0.186 4.526 4.340 0.000 0.000 0.272 152 L C -1.880 174.976 176.870 -0.024 0.000 1.197 152 L CA -1.540 53.264 54.840 -0.061 0.000 0.836 152 L CB 0.023 42.128 42.059 0.075 0.000 1.105 152 L HN 0.324 nan 8.230 nan 0.000 0.477 153 P HA 0.008 nan 4.420 nan 0.000 0.267 153 P C -0.798 176.555 177.300 0.088 0.000 1.209 153 P CA -0.173 62.947 63.100 0.034 0.000 0.763 153 P CB 0.936 32.683 31.700 0.078 0.000 0.816 154 Q N 1.871 121.699 119.800 0.046 0.000 2.432 154 Q HA 0.256 4.597 4.340 0.000 0.000 0.205 154 Q C 0.628 176.654 176.000 0.043 0.000 0.945 154 Q CA 0.772 56.601 55.803 0.044 0.000 0.924 154 Q CB 0.176 28.916 28.738 0.004 0.000 1.016 154 Q HN 0.610 nan 8.270 nan 0.000 0.503 155 A N 0.297 123.147 122.820 0.050 0.000 2.488 155 A HA 0.723 5.043 4.320 0.000 0.000 0.298 155 A C -1.337 176.295 177.584 0.080 0.000 1.044 155 A CA -0.611 51.459 52.037 0.054 0.000 0.693 155 A CB 1.292 20.313 19.000 0.034 0.000 1.272 155 A HN 0.168 nan 8.150 nan 0.000 0.402 156 I N 2.192 122.808 120.570 0.077 0.000 2.569 156 I HA 0.358 4.528 4.170 0.000 0.000 0.290 156 I C -0.842 175.284 176.117 0.014 0.000 1.088 156 I CA -0.445 60.917 61.300 0.104 0.000 1.047 156 I CB 2.201 40.332 38.000 0.218 0.000 1.237 156 I HN 0.542 nan 8.210 nan 0.000 0.421 157 I N 6.578 127.144 120.570 -0.008 0.000 2.291 157 I HA 0.179 4.349 4.170 0.000 0.000 0.292 157 I C 1.282 177.341 176.117 -0.096 0.000 1.064 157 I CA -0.054 61.188 61.300 -0.096 0.000 1.269 157 I CB 0.751 38.689 38.000 -0.103 0.000 1.418 157 I HN 0.601 nan 8.210 nan 0.000 0.485 158 I N 2.683 123.169 120.570 -0.140 0.000 3.793 158 I HA 0.532 4.702 4.170 0.000 0.000 0.315 158 I C 0.762 176.829 176.117 -0.083 0.000 1.275 158 I CA -0.039 61.232 61.300 -0.048 0.000 1.214 158 I CB 0.010 37.921 38.000 -0.149 0.000 1.018 158 I HN 0.585 nan 8.210 nan 0.000 0.439 159 G N 0.872 109.539 108.800 -0.221 0.000 2.315 159 G HA2 0.399 4.359 3.960 0.000 0.000 0.294 159 G HA3 0.399 4.359 3.960 0.000 0.000 0.294 159 G C -1.209 173.477 174.900 -0.357 0.000 1.300 159 G CA -0.096 44.860 45.100 -0.239 0.000 0.843 159 G HN 0.318 nan 8.290 nan 0.000 0.527 160 V N -1.846 117.851 119.914 -0.362 0.000 2.975 160 V HA 0.815 4.935 4.120 0.000 0.000 0.318 160 V C 0.642 176.655 176.094 -0.134 0.000 1.077 160 V CA -1.046 61.109 62.300 -0.242 0.000 1.000 160 V CB 1.647 33.302 31.823 -0.280 0.000 1.066 160 V HN 0.967 nan 8.190 nan 0.000 0.452 161 K N 1.908 122.271 120.400 -0.062 0.000 2.484 161 K HA 0.067 4.387 4.320 0.000 0.000 0.280 161 K C 0.187 176.753 176.600 -0.057 0.000 1.013 161 K CA 0.236 56.494 56.287 -0.049 0.000 1.029 161 K CB 0.078 32.566 32.500 -0.019 0.000 0.902 161 K HN 0.828 nan 8.250 nan 0.000 0.481 162 K N 1.251 121.617 120.400 -0.057 0.000 3.500 162 K HA -0.173 4.147 4.320 0.000 0.000 0.313 162 K C 0.877 177.446 176.600 -0.050 0.000 1.338 162 K CA 1.290 57.549 56.287 -0.046 0.000 0.963 162 K CB -2.140 30.338 32.500 -0.036 0.000 1.267 162 K HN 0.913 nan 8.250 nan 0.000 0.448 163 G N 0.133 108.883 108.800 -0.083 0.000 2.511 163 G HA2 0.248 4.208 3.960 0.000 0.000 0.217 163 G HA3 0.248 4.208 3.960 0.000 0.000 0.217 163 G C 0.941 175.807 174.900 -0.056 0.000 1.133 163 G CA 1.083 46.127 45.100 -0.092 0.000 0.792 163 G HN 1.031 nan 8.290 nan 0.000 0.539 164 G N -0.570 108.189 108.800 -0.070 0.000 2.247 164 G HA2 -0.114 3.846 3.960 0.000 0.000 0.111 164 G HA3 -0.114 3.846 3.960 0.000 0.000 0.111 164 G C 0.952 175.787 174.900 -0.108 0.000 1.045 164 G CA 0.863 45.922 45.100 -0.067 0.000 0.715 164 G HN 0.879 nan 8.290 nan 0.000 0.485 165 T N -1.586 112.895 114.554 -0.121 0.000 2.821 165 T HA -0.065 4.285 4.350 0.000 0.000 0.267 165 T C 2.168 176.781 174.700 -0.146 0.000 1.046 165 T CA 1.721 63.740 62.100 -0.134 0.000 1.139 165 T CB 0.005 68.791 68.868 -0.136 0.000 0.871 165 T HN 0.390 nan 8.240 nan 0.000 0.454 166 R N 2.293 122.705 120.500 -0.147 0.000 2.066 166 R HA 0.284 4.624 4.340 0.000 0.000 0.232 166 R C 2.613 178.760 176.300 -0.256 0.000 1.131 166 R CA 1.680 57.686 56.100 -0.157 0.000 0.955 166 R CB -1.338 28.887 30.300 -0.125 0.000 0.851 166 R HN 0.450 nan 8.270 nan 0.000 0.432 167 A N 0.952 123.570 122.820 -0.337 0.000 1.865 167 A HA -0.170 4.150 4.320 0.000 0.000 0.217 167 A C 2.101 179.138 177.584 -0.911 0.000 1.191 167 A CA 1.738 53.355 52.037 -0.700 0.000 0.623 167 A CB -0.961 17.750 19.000 -0.482 0.000 0.826 167 A HN 0.385 nan 8.150 nan 0.000 0.444 168 L N -0.849 120.139 121.223 -0.392 0.000 2.012 168 L HA -0.152 4.188 4.340 0.000 0.000 0.210 168 L C 2.287 179.094 176.870 -0.105 0.000 1.073 168 L CA 2.281 57.029 54.840 -0.154 0.000 0.748 168 L CB -0.681 41.339 42.059 -0.064 0.000 0.891 168 L HN 0.361 nan 8.230 nan 0.000 0.431 169 L N -0.497 120.648 121.223 -0.130 0.000 2.046 169 L HA -0.153 4.187 4.340 0.000 0.000 0.208 169 L C 2.446 179.291 176.870 -0.042 0.000 1.077 169 L CA 1.679 56.479 54.840 -0.066 0.000 0.747 169 L CB -0.830 41.187 42.059 -0.071 0.000 0.896 169 L HN 0.308 nan 8.230 nan 0.000 0.432 170 E N -0.657 119.475 120.200 -0.113 0.000 2.153 170 E HA -0.179 4.171 4.350 0.000 0.000 0.194 170 E C 2.158 178.859 176.600 0.167 0.000 0.988 170 E CA 1.110 57.502 56.400 -0.015 0.000 0.811 170 E CB -0.336 29.343 29.700 -0.036 0.000 0.746 170 E HN 0.451 nan 8.360 nan 0.000 0.466 171 F N 0.541 120.558 119.950 0.113 0.000 2.163 171 F HA -0.007 4.520 4.527 0.000 0.000 0.297 171 F C 2.379 178.222 175.800 0.071 0.000 1.094 171 F CA 0.299 58.380 58.000 0.135 0.000 1.290 171 F CB -1.090 38.080 39.000 0.284 0.000 1.017 171 F HN -0.032 nan 8.300 nan 0.000 0.483 172 L N -0.266 121.106 121.223 0.248 0.000 2.083 172 L HA -0.180 4.160 4.340 0.000 0.000 0.209 172 L C 2.439 179.376 176.870 0.112 0.000 1.083 172 L CA 1.107 56.037 54.840 0.150 0.000 0.752 172 L CB -0.476 41.636 42.059 0.089 0.000 0.899 172 L HN 0.046 nan 8.230 nan 0.000 0.433 173 R N -0.813 119.739 120.500 0.088 0.000 2.293 173 R HA -0.110 4.230 4.340 0.000 0.000 0.219 173 R C 2.027 178.359 176.300 0.053 0.000 1.091 173 R CA 0.665 56.799 56.100 0.057 0.000 1.004 173 R CB -0.324 29.996 30.300 0.033 0.000 0.865 173 R HN 0.231 nan 8.270 nan 0.000 0.469 174 V N 0.225 120.168 119.914 0.048 0.000 2.626 174 V HA -0.155 3.965 4.120 0.000 0.000 0.252 174 V C 1.289 177.365 176.094 -0.029 0.000 1.067 174 V CA 0.934 63.223 62.300 -0.019 0.000 1.081 174 V CB -0.679 31.066 31.823 -0.130 0.000 0.686 174 V HN 0.360 nan 8.190 nan 0.000 0.468 175 H N 2.688 121.718 119.070 -0.067 0.000 2.964 175 H HA 0.043 4.599 4.556 0.000 0.000 0.328 175 H C -1.354 173.957 175.328 -0.028 0.000 1.030 175 H CA -1.547 54.469 56.048 -0.053 0.000 1.445 175 H CB 1.672 31.415 29.762 -0.031 0.000 1.449 175 H HN 0.115 nan 8.280 nan 0.000 0.581 176 P HA -0.093 nan 4.420 nan 0.000 0.225 176 P C 0.232 177.638 177.300 0.176 0.000 1.148 176 P CA 0.872 64.016 63.100 0.075 0.000 0.779 176 P CB 0.536 32.226 31.700 -0.016 0.000 0.780 177 D N -0.302 120.345 120.400 0.412 0.000 2.427 177 D HA 0.164 4.805 4.640 0.000 0.000 0.224 177 D C -0.161 176.151 176.300 0.021 0.000 1.157 177 D CA 0.025 54.119 54.000 0.158 0.000 0.828 177 D CB 0.550 41.412 40.800 0.103 0.000 0.974 177 D HN 0.016 nan 8.370 nan 0.000 0.498 178 V N 1.322 121.268 119.914 0.053 0.000 2.531 178 V HA 0.460 4.580 4.120 0.000 0.000 0.301 178 V C -0.162 175.936 176.094 0.008 0.000 1.034 178 V CA -0.789 61.512 62.300 0.001 0.000 0.865 178 V CB 2.533 34.358 31.823 0.004 0.000 0.995 178 V HN -0.111 nan 8.190 nan 0.000 0.424 179 R N 3.009 123.501 120.500 -0.014 0.000 2.575 179 R HA 0.892 5.232 4.340 0.000 0.000 0.293 179 R C -0.677 175.603 176.300 -0.033 0.000 0.983 179 R CA -0.430 55.656 56.100 -0.023 0.000 0.887 179 R CB 2.140 32.421 30.300 -0.032 0.000 1.184 179 R HN 0.840 nan 8.270 nan 0.000 0.445 180 A N 1.910 124.709 122.820 -0.035 0.000 2.515 180 A HA 0.640 4.960 4.320 0.000 0.000 0.296 180 A C -0.715 176.839 177.584 -0.051 0.000 1.094 180 A CA -0.664 51.349 52.037 -0.040 0.000 0.718 180 A CB 1.624 20.608 19.000 -0.025 0.000 1.307 180 A HN 0.315 nan 8.150 nan 0.000 0.408 181 V N 1.584 121.464 119.914 -0.057 0.000 2.637 181 V HA 0.342 4.462 4.120 0.000 0.000 0.296 181 V C 1.709 177.778 176.094 -0.041 0.000 1.046 181 V CA 0.931 63.194 62.300 -0.063 0.000 1.066 181 V CB 0.938 32.722 31.823 -0.065 0.000 0.968 181 V HN 1.197 nan 8.190 nan 0.000 0.483 182 G N 3.364 112.141 108.800 -0.038 0.000 2.414 182 G HA2 0.068 4.028 3.960 0.000 0.000 0.215 182 G HA3 0.068 4.028 3.960 0.000 0.000 0.215 182 G C 0.748 175.639 174.900 -0.016 0.000 1.188 182 G CA 0.784 45.867 45.100 -0.028 0.000 0.783 182 G HN 0.944 nan 8.290 nan 0.000 0.537 183 A N -0.126 122.692 122.820 -0.003 0.000 2.246 183 A HA 0.580 4.900 4.320 0.000 0.000 0.291 183 A C -0.140 177.459 177.584 0.025 0.000 1.103 183 A CA -0.477 51.574 52.037 0.022 0.000 0.844 183 A CB 0.410 19.439 19.000 0.048 0.000 1.136 183 A HN 0.368 nan 8.150 nan 0.000 0.500 184 E N 0.538 120.766 120.200 0.048 0.000 2.152 184 E HA 0.201 4.552 4.350 0.000 0.000 0.285 184 E C -1.884 174.780 176.600 0.106 0.000 1.043 184 E CA -1.530 54.862 56.400 -0.012 0.000 0.839 184 E CB 0.727 30.381 29.700 -0.077 0.000 1.069 184 E HN 0.355 nan 8.360 nan 0.000 0.399 185 P HA -0.169 nan 4.420 nan 0.000 0.217 185 P C -0.406 177.170 177.300 0.460 0.000 1.150 185 P CA 0.786 64.074 63.100 0.313 0.000 0.832 185 P CB 0.213 32.160 31.700 0.411 0.000 0.787 186 H N -4.057 115.206 119.070 0.322 0.000 2.713 186 H HA -0.192 4.364 4.556 0.000 0.000 0.311 186 H C 0.813 176.397 175.328 0.425 0.000 1.175 186 H CA 0.549 56.803 56.048 0.343 0.000 1.143 186 H CB -1.733 28.150 29.762 0.202 0.000 1.434 186 H HN 0.220 nan 8.280 nan 0.000 0.418 187 F N 0.022 120.199 119.950 0.377 0.000 2.118 187 F HA -0.019 4.508 4.527 0.000 0.000 0.293 187 F C 1.854 177.589 175.800 -0.108 0.000 1.102 187 F CA 1.068 59.099 58.000 0.052 0.000 1.247 187 F CB -0.521 38.213 39.000 -0.444 0.000 1.017 187 F HN 0.048 nan 8.300 nan 0.000 0.475 188 F N 1.291 121.088 119.950 -0.254 0.000 2.546 188 F HA -0.074 4.453 4.527 0.000 0.000 0.298 188 F C 2.145 177.728 175.800 -0.362 0.000 1.120 188 F CA 1.184 58.819 58.000 -0.609 0.000 1.456 188 F CB -0.620 37.868 39.000 -0.855 0.000 1.088 188 F HN 0.231 nan 8.300 nan 0.000 0.572 189 D N -0.888 119.589 120.400 0.127 0.000 2.597 189 D HA 0.024 4.664 4.640 0.000 0.000 0.261 189 D C 1.905 178.255 176.300 0.083 0.000 1.023 189 D CA 0.502 54.587 54.000 0.142 0.000 0.927 189 D CB -0.440 40.561 40.800 0.335 0.000 1.168 189 D HN 0.200 nan 8.370 nan 0.000 0.491 190 R N 0.023 120.601 120.500 0.130 0.000 2.221 190 R HA 0.318 4.658 4.340 0.000 0.000 0.195 190 R C 0.861 177.160 176.300 -0.001 0.000 0.956 190 R CA 0.362 56.501 56.100 0.065 0.000 1.064 190 R CB 0.579 30.933 30.300 0.090 0.000 1.049 190 R HN -0.052 nan 8.270 nan 0.000 0.534 191 S N 0.237 115.930 115.700 -0.012 0.000 2.651 191 S HA 0.088 4.558 4.470 0.000 0.000 0.246 191 S C 0.182 174.653 174.600 -0.214 0.000 1.039 191 S CA -0.502 57.625 58.200 -0.121 0.000 1.013 191 S CB 0.088 63.191 63.200 -0.161 0.000 0.861 191 S HN 0.238 nan 8.310 nan 0.000 0.485 192 Y N 3.200 123.179 120.300 -0.535 0.000 2.241 192 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 192 Y C 1.515 177.219 175.900 -0.326 0.000 1.166 192 Y CA 1.330 58.942 58.100 -0.815 0.000 1.203 192 Y CB -0.185 37.912 38.460 -0.606 0.000 0.977 192 Y HN 0.252 nan 8.280 nan 0.000 0.529 193 D N -0.169 120.112 120.400 -0.197 0.000 2.309 193 D HA -0.147 4.493 4.640 0.000 0.000 0.212 193 D C 1.677 177.865 176.300 -0.186 0.000 0.968 193 D CA 1.011 54.899 54.000 -0.187 0.000 0.882 193 D CB -0.085 40.640 40.800 -0.125 0.000 0.918 193 D HN 0.454 nan 8.370 nan 0.000 0.503 194 K N 0.171 120.453 120.400 -0.196 0.000 2.432 194 K HA 0.166 4.486 4.320 0.000 0.000 0.196 194 K C 1.043 177.664 176.600 0.035 0.000 1.038 194 K CA 0.376 56.533 56.287 -0.216 0.000 0.986 194 K CB 0.317 32.371 32.500 -0.744 0.000 0.782 194 K HN 0.112 nan 8.250 nan 0.000 0.485 195 G N 0.862 109.725 108.800 0.105 0.000 2.733 195 G HA2 -0.257 3.703 3.960 0.000 0.000 0.686 195 G HA3 -0.257 3.703 3.960 0.000 0.000 0.686 195 G C 0.294 175.325 174.900 0.218 0.000 1.373 195 G CA -0.719 44.449 45.100 0.113 0.000 0.838 195 G HN 0.115 nan 8.290 nan 0.000 0.588 196 L N 0.783 122.097 121.223 0.151 0.000 2.191 196 L HA -0.079 4.261 4.340 0.000 0.000 0.212 196 L C 3.274 180.174 176.870 0.050 0.000 1.103 196 L CA 2.134 57.026 54.840 0.086 0.000 0.769 196 L CB -0.719 41.437 42.059 0.162 0.000 0.908 196 L HN 0.914 nan 8.230 nan 0.000 0.438 197 A N -0.466 122.401 122.820 0.077 0.000 1.898 197 A HA -0.265 4.055 4.320 0.000 0.000 0.216 197 A C 1.993 179.613 177.584 0.060 0.000 1.181 197 A CA 1.399 53.468 52.037 0.054 0.000 0.620 197 A CB -0.944 18.094 19.000 0.063 0.000 0.819 197 A HN 0.622 nan 8.150 nan 0.000 0.442 198 W N -0.705 120.557 121.300 -0.063 0.000 2.358 198 W HA -0.225 4.435 4.660 0.000 0.000 0.303 198 W C 1.956 178.412 176.519 -0.105 0.000 1.208 198 W CA 1.977 59.289 57.345 -0.056 0.000 1.274 198 W CB -0.469 28.986 29.460 -0.008 0.000 1.138 198 W HN 0.447 nan 8.180 nan 0.000 0.515 199 Y N 1.644 121.782 120.300 -0.271 0.000 2.145 199 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 199 Y C 2.827 178.437 175.900 -0.484 0.000 1.145 199 Y CA 2.697 60.394 58.100 -0.672 0.000 1.148 199 Y CB -1.147 36.565 38.460 -1.247 0.000 0.981 199 Y HN 0.008 nan 8.280 nan 0.000 0.507 200 R N 0.232 120.530 120.500 -0.337 0.000 2.091 200 R HA -0.173 4.167 4.340 0.000 0.000 0.238 200 R C 1.468 177.577 176.300 -0.318 0.000 1.136 200 R CA 2.024 57.928 56.100 -0.326 0.000 0.959 200 R CB -0.446 29.761 30.300 -0.155 0.000 0.856 200 R HN 0.351 nan 8.270 nan 0.000 0.437 201 D N 0.609 120.831 120.400 -0.297 0.000 2.310 201 D HA -0.115 4.525 4.640 0.000 0.000 0.212 201 D C 1.775 177.865 176.300 -0.350 0.000 0.965 201 D CA 0.682 54.517 54.000 -0.274 0.000 0.879 201 D CB 0.027 40.695 40.800 -0.220 0.000 0.921 201 D HN 0.337 nan 8.370 nan 0.000 0.510 202 L N -0.109 120.815 121.223 -0.498 0.000 2.395 202 L HA 0.006 4.346 4.340 0.000 0.000 0.218 202 L C 0.889 177.558 176.870 -0.334 0.000 1.130 202 L CA 0.260 54.818 54.840 -0.470 0.000 0.826 202 L CB -0.012 41.681 42.059 -0.610 0.000 0.941 202 L HN -0.048 nan 8.230 nan 0.000 0.451 203 M N 0.979 120.373 119.600 -0.343 0.000 2.240 203 M HA 0.220 4.700 4.480 0.000 0.000 0.333 203 M C -2.106 174.086 176.300 -0.180 0.000 1.110 203 M CA -2.120 53.023 55.300 -0.262 0.000 1.173 203 M CB -0.241 32.192 32.600 -0.279 0.000 1.458 203 M HN -0.220 nan 8.290 nan 0.000 0.458 204 P HA 0.283 nan 4.420 nan 0.000 0.276 204 P C -0.858 176.389 177.300 -0.089 0.000 1.244 204 P CA -0.409 62.630 63.100 -0.100 0.000 0.801 204 P CB 0.657 32.310 31.700 -0.079 0.000 1.006 205 R N 0.455 120.912 120.500 -0.072 0.000 2.389 205 R HA 0.391 4.731 4.340 0.000 0.000 0.295 205 R C 0.617 176.888 176.300 -0.048 0.000 1.075 205 R CA 0.086 56.151 56.100 -0.060 0.000 1.005 205 R CB 0.118 30.388 30.300 -0.050 0.000 0.987 205 R HN 0.542 nan 8.270 nan 0.000 0.452 206 T N 0.031 114.559 114.554 -0.044 0.000 2.932 206 T HA 0.546 4.896 4.350 0.000 0.000 0.289 206 T C 0.044 174.729 174.700 -0.025 0.000 1.039 206 T CA -0.995 61.085 62.100 -0.033 0.000 1.024 206 T CB 1.229 70.076 68.868 -0.035 0.000 1.090 206 T HN 0.233 nan 8.240 nan 0.000 0.496 207 L N 1.098 122.310 121.223 -0.017 0.000 2.375 207 L HA 0.428 4.768 4.340 0.000 0.000 0.268 207 L C 0.258 177.121 176.870 -0.010 0.000 1.058 207 L CA -1.261 53.572 54.840 -0.013 0.000 0.803 207 L CB 0.826 42.881 42.059 -0.008 0.000 1.212 207 L HN 0.696 nan 8.230 nan 0.000 0.451 208 D N 1.429 121.823 120.400 -0.009 0.000 2.525 208 D HA 0.127 4.767 4.640 0.000 0.000 0.235 208 D C 0.958 177.255 176.300 -0.004 0.000 1.137 208 D CA 1.543 55.539 54.000 -0.007 0.000 0.868 208 D CB 1.171 41.968 40.800 -0.006 0.000 1.180 208 D HN 0.852 nan 8.370 nan 0.000 0.465 209 G N 2.444 111.240 108.800 -0.006 0.000 2.279 209 G HA2 -0.253 3.707 3.960 0.000 0.000 0.223 209 G HA3 -0.253 3.707 3.960 0.000 0.000 0.223 209 G C 0.295 175.191 174.900 -0.007 0.000 1.015 209 G CA -0.285 44.813 45.100 -0.003 0.000 0.621 209 G HN 0.542 nan 8.290 nan 0.000 0.506 210 Q N 0.703 120.499 119.800 -0.008 0.000 2.293 210 Q HA 0.572 4.912 4.340 0.000 0.000 0.251 210 Q C 0.014 175.997 176.000 -0.028 0.000 0.930 210 Q CA -0.415 55.381 55.803 -0.012 0.000 0.893 210 Q CB 1.451 30.185 28.738 -0.007 0.000 1.215 210 Q HN 0.304 nan 8.270 nan 0.000 0.425 211 I N 1.739 122.285 120.570 -0.041 0.000 2.428 211 I HA 0.231 4.401 4.170 0.000 0.000 0.296 211 I C 0.291 176.385 176.117 -0.038 0.000 0.985 211 I CA -0.283 60.990 61.300 -0.045 0.000 1.260 211 I CB 1.524 39.486 38.000 -0.064 0.000 1.389 211 I HN 0.522 nan 8.210 nan 0.000 0.484 212 T N 7.447 121.980 114.554 -0.036 0.000 2.795 212 T HA 0.702 5.052 4.350 0.000 0.000 0.282 212 T C 0.108 174.792 174.700 -0.026 0.000 0.980 212 T CA -0.402 61.672 62.100 -0.044 0.000 1.012 212 T CB 1.135 69.965 68.868 -0.063 0.000 0.936 212 T HN 0.391 nan 8.240 nan 0.000 0.457 213 M N 2.474 122.060 119.600 -0.025 0.000 2.667 213 M HA 0.610 5.090 4.480 0.000 0.000 0.286 213 M C -0.952 175.351 176.300 0.006 0.000 1.270 213 M CA -1.005 54.298 55.300 0.005 0.000 0.826 213 M CB 2.842 35.445 32.600 0.005 0.000 1.743 213 M HN 0.718 nan 8.290 nan 0.000 0.460 214 E N 0.420 120.649 120.200 0.049 0.000 2.423 214 E HA 0.700 5.050 4.350 0.000 0.000 0.280 214 E C -1.822 174.805 176.600 0.045 0.000 1.030 214 E CA -1.224 55.209 56.400 0.055 0.000 0.812 214 E CB 1.779 31.557 29.700 0.131 0.000 1.313 214 E HN 0.476 nan 8.360 nan 0.000 0.456 215 K N -0.143 120.243 120.400 -0.023 0.000 2.482 215 K HA 0.714 5.034 4.320 0.000 0.000 0.251 215 K C -1.443 175.007 176.600 -0.250 0.000 0.936 215 K CA -0.510 55.713 56.287 -0.106 0.000 0.791 215 K CB 2.120 34.556 32.500 -0.106 0.000 1.213 215 K HN 0.433 nan 8.250 nan 0.000 0.428 216 T N 4.869 119.139 114.554 -0.473 0.000 3.078 216 T HA 0.269 4.619 4.350 0.000 0.000 0.328 216 T C -2.297 172.051 174.700 -0.587 0.000 0.987 216 T CA -1.370 60.251 62.100 -0.799 0.000 1.049 216 T CB 1.603 69.493 68.868 -1.630 0.000 1.011 216 T HN 0.392 nan 8.240 nan 0.000 0.463 217 P HA -0.149 nan 4.420 nan 0.000 0.217 217 P C 1.701 178.975 177.300 -0.044 0.000 1.148 217 P CA 0.929 63.939 63.100 -0.149 0.000 0.828 217 P CB 0.127 31.772 31.700 -0.092 0.000 0.783 218 S N -2.609 113.079 115.700 -0.020 0.000 2.481 218 S HA -0.149 4.321 4.470 0.000 0.000 0.231 218 S C 1.911 176.679 174.600 0.281 0.000 0.996 218 S CA 0.436 58.718 58.200 0.136 0.000 0.942 218 S CB -1.698 61.634 63.200 0.219 0.000 0.768 218 S HN 0.247 nan 8.310 nan 0.000 0.520 219 Y N 0.354 120.760 120.300 0.176 0.000 2.114 219 Y HA -0.225 4.326 4.550 0.000 0.000 0.282 219 Y C 2.288 178.467 175.900 0.466 0.000 1.165 219 Y CA 1.130 59.399 58.100 0.282 0.000 1.148 219 Y CB -0.484 38.135 38.460 0.264 0.000 0.972 219 Y HN 0.348 nan 8.280 nan 0.000 0.504 220 F N 0.779 120.940 119.950 0.350 0.000 2.192 220 F HA -0.210 4.317 4.527 0.000 0.000 0.301 220 F C 1.867 177.921 175.800 0.424 0.000 1.079 220 F CA 1.538 59.731 58.000 0.322 0.000 1.303 220 F CB -0.311 38.673 39.000 -0.027 0.000 1.024 220 F HN -0.095 nan 8.300 nan 0.000 0.494 221 V N -2.640 117.345 119.914 0.118 0.000 3.121 221 V HA 0.333 4.453 4.120 0.000 0.000 0.344 221 V C 0.191 176.319 176.094 0.057 0.000 1.390 221 V CA 0.003 62.231 62.300 -0.118 0.000 1.177 221 V CB -0.783 30.867 31.823 -0.288 0.000 1.163 221 V HN 0.077 nan 8.190 nan 0.000 0.484 222 T N 1.970 116.606 114.554 0.136 0.000 2.733 222 T HA 0.518 4.868 4.350 0.000 0.000 0.294 222 T C 1.588 176.260 174.700 -0.047 0.000 0.956 222 T CA 0.458 62.604 62.100 0.077 0.000 0.987 222 T CB 1.523 70.477 68.868 0.144 0.000 0.920 222 T HN 0.666 nan 8.240 nan 0.000 0.470 223 R N 3.473 123.931 120.500 -0.069 0.000 2.136 223 R HA -0.205 4.135 4.340 0.000 0.000 0.242 223 R C 1.825 177.976 176.300 -0.249 0.000 1.131 223 R CA 2.417 58.423 56.100 -0.156 0.000 0.937 223 R CB -1.431 28.796 30.300 -0.122 0.000 0.863 223 R HN 0.772 nan 8.270 nan 0.000 0.435 224 E N 0.018 120.077 120.200 -0.235 0.000 2.481 224 E HA 0.340 4.690 4.350 0.000 0.000 0.195 224 E C 2.202 178.553 176.600 -0.415 0.000 1.047 224 E CA 0.670 56.886 56.400 -0.307 0.000 0.867 224 E CB -0.064 29.470 29.700 -0.277 0.000 0.858 224 E HN 0.659 nan 8.360 nan 0.000 0.513 225 A N 2.128 124.711 122.820 -0.395 0.000 1.873 225 A HA -0.157 4.163 4.320 0.000 0.000 0.218 225 A C -0.208 176.977 177.584 -0.665 0.000 1.193 225 A CA 1.548 53.308 52.037 -0.462 0.000 0.629 225 A CB -1.603 17.277 19.000 -0.198 0.000 0.826 225 A HN 0.186 nan 8.150 nan 0.000 0.447 226 P HA -0.171 nan 4.420 nan 0.000 0.215 226 P C 1.783 178.697 177.300 -0.644 0.000 1.157 226 P CA 2.171 64.751 63.100 -0.867 0.000 0.874 226 P CB -0.143 31.017 31.700 -0.899 0.000 0.790 227 A N -0.418 121.864 122.820 -0.897 0.000 1.898 227 A HA -0.199 4.121 4.320 0.000 0.000 0.216 227 A C 2.240 179.571 177.584 -0.422 0.000 1.181 227 A CA 1.503 53.033 52.037 -0.845 0.000 0.620 227 A CB -1.015 17.640 19.000 -0.575 0.000 0.819 227 A HN 0.059 nan 8.150 nan 0.000 0.442 228 R N -0.469 119.787 120.500 -0.407 0.000 2.066 228 R HA 0.006 4.346 4.340 0.000 0.000 0.232 228 R C 1.993 178.177 176.300 -0.193 0.000 1.131 228 R CA 1.593 57.525 56.100 -0.280 0.000 0.955 228 R CB -0.475 29.506 30.300 -0.532 0.000 0.851 228 R HN 0.546 nan 8.270 nan 0.000 0.432 229 I N 0.169 120.441 120.570 -0.497 0.000 2.286 229 I HA -0.264 3.906 4.170 0.000 0.000 0.248 229 I C 2.546 178.709 176.117 0.077 0.000 1.115 229 I CA 1.058 62.098 61.300 -0.433 0.000 1.392 229 I CB -0.311 37.442 38.000 -0.410 0.000 1.065 229 I HN 0.182 nan 8.210 nan 0.000 0.418 230 S N 0.636 116.372 115.700 0.059 0.000 2.383 230 S HA -0.124 4.346 4.470 0.000 0.000 0.227 230 S C 2.179 176.762 174.600 -0.029 0.000 1.026 230 S CA 1.318 59.458 58.200 -0.099 0.000 0.981 230 S CB -0.112 62.856 63.200 -0.387 0.000 0.818 230 S HN 0.476 nan 8.310 nan 0.000 0.472 231 A N 1.393 124.214 122.820 0.002 0.000 1.969 231 A HA 0.039 4.359 4.320 0.000 0.000 0.218 231 A C 2.192 179.862 177.584 0.143 0.000 1.169 231 A CA 1.508 53.586 52.037 0.068 0.000 0.635 231 A CB -0.635 18.423 19.000 0.097 0.000 0.810 231 A HN 0.694 nan 8.150 nan 0.000 0.445 232 M N -1.466 118.264 119.600 0.217 0.000 2.077 232 M HA -0.032 4.448 4.480 0.000 0.000 0.261 232 M C 0.419 176.839 176.300 0.200 0.000 1.070 232 M CA 1.849 57.318 55.300 0.281 0.000 1.125 232 M CB 0.153 33.020 32.600 0.445 0.000 1.339 232 M HN 0.338 nan 8.290 nan 0.000 0.409 233 S N -1.152 114.656 115.700 0.178 0.000 2.605 233 S HA 0.455 4.925 4.470 0.000 0.000 0.279 233 S C 0.083 174.763 174.600 0.134 0.000 1.166 233 S CA -0.009 58.276 58.200 0.142 0.000 0.975 233 S CB 1.422 64.715 63.200 0.154 0.000 1.111 233 S HN 0.338 nan 8.310 nan 0.000 0.465 234 K N 2.123 122.558 120.400 0.057 0.000 2.283 234 K HA -0.020 4.300 4.320 0.000 0.000 0.202 234 K C 0.868 177.523 176.600 0.091 0.000 1.048 234 K CA 1.863 58.141 56.287 -0.016 0.000 0.948 234 K CB -0.598 31.874 32.500 -0.046 0.000 0.742 234 K HN 0.781 nan 8.250 nan 0.000 0.458 235 D N 0.315 120.790 120.400 0.126 0.000 2.340 235 D HA 0.012 4.652 4.640 0.000 0.000 0.220 235 D C -0.146 176.259 176.300 0.175 0.000 1.039 235 D CA 0.279 54.360 54.000 0.134 0.000 0.866 235 D CB -0.045 40.800 40.800 0.076 0.000 0.913 235 D HN 0.333 nan 8.370 nan 0.000 0.523 236 T N 1.872 116.580 114.554 0.256 0.000 2.905 236 T HA -0.006 4.344 4.350 0.000 0.000 0.299 236 T C 0.663 175.461 174.700 0.163 0.000 1.024 236 T CA 0.384 62.614 62.100 0.217 0.000 1.151 236 T CB 1.026 70.054 68.868 0.266 0.000 0.987 236 T HN -0.061 nan 8.240 nan 0.000 0.535 237 K N 2.640 123.079 120.400 0.065 0.000 2.143 237 K HA 0.529 4.849 4.320 0.000 0.000 0.272 237 K C -0.451 176.179 176.600 0.050 0.000 1.001 237 K CA -0.546 55.770 56.287 0.049 0.000 0.915 237 K CB 0.917 33.353 32.500 -0.106 0.000 1.047 237 K HN 0.447 nan 8.250 nan 0.000 0.458 238 L N 4.186 125.430 121.223 0.035 0.000 2.365 238 L HA 0.570 4.910 4.340 0.000 0.000 0.273 238 L C -0.510 176.215 176.870 -0.242 0.000 1.000 238 L CA -0.842 53.892 54.840 -0.177 0.000 0.819 238 L CB 1.444 43.234 42.059 -0.449 0.000 1.284 238 L HN 0.468 nan 8.230 nan 0.000 0.418 239 I N 2.966 123.364 120.570 -0.286 0.000 2.465 239 I HA 0.489 4.660 4.170 0.000 0.000 0.291 239 I C -0.808 175.032 176.117 -0.462 0.000 1.014 239 I CA -0.876 60.182 61.300 -0.403 0.000 1.093 239 I CB 2.454 40.313 38.000 -0.235 0.000 1.267 239 I HN 0.207 nan 8.210 nan 0.000 0.431 240 V N 6.730 126.293 119.914 -0.586 0.000 2.443 240 V HA 0.304 4.424 4.120 0.000 0.000 0.293 240 V C -0.141 175.716 176.094 -0.396 0.000 1.021 240 V CA -0.754 61.208 62.300 -0.565 0.000 0.848 240 V CB 1.772 33.166 31.823 -0.715 0.000 0.998 240 V HN 0.380 nan 8.190 nan 0.000 0.424 241 V N 6.283 125.995 119.914 -0.335 0.000 2.368 241 V HA 0.355 4.475 4.120 0.000 0.000 0.266 241 V C 0.296 176.212 176.094 -0.296 0.000 1.045 241 V CA -0.316 61.849 62.300 -0.225 0.000 0.899 241 V CB 1.267 32.996 31.823 -0.158 0.000 1.006 241 V HN 0.740 nan 8.190 nan 0.000 0.470 242 V N 3.394 123.141 119.914 -0.279 0.000 2.966 242 V HA 0.823 4.944 4.120 0.000 0.000 0.317 242 V C -0.207 175.838 176.094 -0.082 0.000 1.070 242 V CA -0.922 61.133 62.300 -0.407 0.000 1.008 242 V CB 1.763 33.241 31.823 -0.575 0.000 1.070 242 V HN 0.918 nan 8.190 nan 0.000 0.457 243 R N 0.754 121.167 120.500 -0.146 0.000 2.739 243 R HA 0.310 4.650 4.340 0.000 0.000 0.271 243 R C -1.205 174.650 176.300 -0.743 0.000 1.010 243 R CA -0.658 55.363 56.100 -0.131 0.000 0.897 243 R CB 1.845 32.093 30.300 -0.086 0.000 1.236 243 R HN 0.947 nan 8.270 nan 0.000 0.466 244 D N 3.718 123.557 120.400 -0.934 0.000 2.554 244 D HA -0.021 4.619 4.640 0.000 0.000 0.251 244 D C -1.586 174.209 176.300 -0.842 0.000 1.213 244 D CA -1.153 52.045 54.000 -1.336 0.000 0.900 244 D CB 1.289 41.807 40.800 -0.470 0.000 1.135 244 D HN 0.296 nan 8.370 nan 0.000 0.522 245 P HA -0.201 nan 4.420 nan 0.000 0.217 245 P C 1.468 178.384 177.300 -0.641 0.000 1.148 245 P CA 0.678 63.126 63.100 -1.088 0.000 0.834 245 P CB 0.316 30.826 31.700 -1.983 0.000 0.783 246 V N -0.437 119.256 119.914 -0.368 0.000 2.323 246 V HA -0.207 3.913 4.120 0.000 0.000 0.244 246 V C 2.599 178.647 176.094 -0.076 0.000 1.041 246 V CA 2.577 64.849 62.300 -0.047 0.000 1.025 246 V CB -2.007 29.854 31.823 0.063 0.000 0.656 246 V HN 0.278 nan 8.190 nan 0.000 0.451 247 T N -1.344 113.152 114.554 -0.097 0.000 2.867 247 T HA -0.216 4.134 4.350 0.000 0.000 0.268 247 T C 1.994 176.666 174.700 -0.048 0.000 1.057 247 T CA 1.248 63.337 62.100 -0.019 0.000 1.136 247 T CB -0.333 68.561 68.868 0.045 0.000 0.874 247 T HN 0.333 nan 8.240 nan 0.000 0.466 248 R N 1.220 121.642 120.500 -0.130 0.000 2.075 248 R HA 0.054 4.394 4.340 0.000 0.000 0.232 248 R C 2.714 178.947 176.300 -0.111 0.000 1.126 248 R CA 1.441 57.469 56.100 -0.119 0.000 0.963 248 R CB -0.844 29.355 30.300 -0.168 0.000 0.858 248 R HN 0.516 nan 8.270 nan 0.000 0.435 249 A N 1.176 123.930 122.820 -0.110 0.000 1.902 249 A HA -0.127 4.193 4.320 0.000 0.000 0.217 249 A C 2.196 179.802 177.584 0.037 0.000 1.181 249 A CA 1.318 53.333 52.037 -0.036 0.000 0.623 249 A CB -0.462 18.590 19.000 0.087 0.000 0.818 249 A HN 0.338 nan 8.150 nan 0.000 0.443 250 I N -0.712 119.765 120.570 -0.155 0.000 2.315 250 I HA -0.188 3.983 4.170 0.000 0.000 0.248 250 I C 2.803 178.683 176.117 -0.394 0.000 1.117 250 I CA 1.386 62.431 61.300 -0.425 0.000 1.404 250 I CB -0.240 37.409 38.000 -0.584 0.000 1.071 250 I HN 0.427 nan 8.210 nan 0.000 0.419 251 S N 0.547 116.007 115.700 -0.400 0.000 2.368 251 S HA -0.244 4.226 4.470 0.000 0.000 0.224 251 S C 1.926 176.453 174.600 -0.122 0.000 1.029 251 S CA 1.772 59.772 58.200 -0.334 0.000 0.988 251 S CB -0.263 62.910 63.200 -0.044 0.000 0.838 251 S HN 0.395 nan 8.310 nan 0.000 0.462 252 D N -0.241 120.122 120.400 -0.061 0.000 2.092 252 D HA -0.161 4.479 4.640 0.000 0.000 0.193 252 D C 1.793 178.125 176.300 0.053 0.000 0.994 252 D CA 1.489 55.477 54.000 -0.019 0.000 0.828 252 D CB -0.583 40.184 40.800 -0.055 0.000 0.963 252 D HN 0.597 nan 8.370 nan 0.000 0.450 253 Y N 1.213 121.530 120.300 0.029 0.000 2.128 253 Y HA -0.231 4.320 4.550 0.000 0.000 0.284 253 Y C 2.392 178.346 175.900 0.089 0.000 1.154 253 Y CA 2.441 60.650 58.100 0.181 0.000 1.149 253 Y CB -0.721 38.010 38.460 0.451 0.000 0.976 253 Y HN -0.066 nan 8.280 nan 0.000 0.505 254 T N 0.425 114.946 114.554 -0.054 0.000 2.759 254 T HA -0.296 4.054 4.350 0.000 0.000 0.269 254 T C 1.766 176.385 174.700 -0.135 0.000 1.042 254 T CA 1.737 63.751 62.100 -0.143 0.000 1.140 254 T CB -0.346 68.465 68.868 -0.095 0.000 0.864 254 T HN 0.528 nan 8.240 nan 0.000 0.455 255 Q N 0.413 120.161 119.800 -0.086 0.000 2.050 255 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 255 Q C 2.308 178.261 176.000 -0.078 0.000 0.980 255 Q CA 1.819 57.585 55.803 -0.060 0.000 0.840 255 Q CB -0.298 28.418 28.738 -0.036 0.000 0.898 255 Q HN 0.407 nan 8.270 nan 0.000 0.424 256 T N 1.386 115.885 114.554 -0.091 0.000 2.746 256 T HA -0.158 4.192 4.350 0.000 0.000 0.267 256 T C 1.661 176.274 174.700 -0.144 0.000 1.039 256 T CA 1.167 63.217 62.100 -0.084 0.000 1.142 256 T CB -0.317 68.532 68.868 -0.032 0.000 0.866 256 T HN 0.248 nan 8.240 nan 0.000 0.444 257 L N 2.111 123.164 121.223 -0.282 0.000 2.079 257 L HA -0.117 4.223 4.340 0.000 0.000 0.210 257 L C 2.525 179.316 176.870 -0.131 0.000 1.081 257 L CA 2.132 56.804 54.840 -0.281 0.000 0.752 257 L CB -0.886 40.920 42.059 -0.422 0.000 0.896 257 L HN 0.353 nan 8.230 nan 0.000 0.433 258 S N -1.854 113.787 115.700 -0.099 0.000 2.474 258 S HA -0.135 4.335 4.470 0.000 0.000 0.235 258 S C 1.811 176.388 174.600 -0.039 0.000 0.997 258 S CA 1.011 59.180 58.200 -0.052 0.000 0.949 258 S CB -0.367 62.811 63.200 -0.037 0.000 0.766 258 S HN 0.604 nan 8.310 nan 0.000 0.517 259 K N 0.198 120.571 120.400 -0.045 0.000 2.365 259 K HA 0.266 4.586 4.320 0.000 0.000 0.195 259 K C 0.338 176.923 176.600 -0.026 0.000 1.079 259 K CA 0.103 56.373 56.287 -0.028 0.000 0.979 259 K CB 0.447 32.933 32.500 -0.023 0.000 0.929 259 K HN 0.163 nan 8.250 nan 0.000 0.523 260 R N 1.691 122.169 120.500 -0.037 0.000 2.547 260 R HA 0.147 4.488 4.340 0.000 0.000 0.280 260 R C -2.321 173.956 176.300 -0.037 0.000 1.630 260 R CA -1.181 54.902 56.100 -0.027 0.000 1.470 260 R CB 1.212 31.501 30.300 -0.018 0.000 1.178 260 R HN -0.020 nan 8.270 nan 0.000 0.591 261 P HA -0.117 nan 4.420 nan 0.000 0.225 261 P C -0.089 177.211 177.300 -0.001 0.000 1.148 261 P CA 1.064 64.152 63.100 -0.019 0.000 0.779 261 P CB 0.451 32.145 31.700 -0.009 0.000 0.780 262 D N 0.270 120.672 120.400 0.003 0.000 2.388 262 D HA 0.133 4.773 4.640 0.000 0.000 0.221 262 D C 1.193 177.507 176.300 0.023 0.000 1.133 262 D CA -0.202 53.807 54.000 0.015 0.000 0.831 262 D CB 0.135 40.941 40.800 0.010 0.000 0.962 262 D HN 0.362 nan 8.370 nan 0.000 0.502 263 I N -0.841 119.746 120.570 0.028 0.000 3.004 263 I HA 0.277 4.447 4.170 0.000 0.000 0.287 263 I C -1.835 174.335 176.117 0.089 0.000 1.144 263 I CA -1.495 59.835 61.300 0.050 0.000 1.353 263 I CB -0.250 37.788 38.000 0.063 0.000 1.417 263 I HN -0.284 nan 8.210 nan 0.000 0.602 264 P HA 0.082 nan 4.420 nan 0.000 0.273 264 P C -0.285 177.096 177.300 0.135 0.000 1.250 264 P CA -0.228 62.902 63.100 0.049 0.000 0.793 264 P CB 0.183 31.856 31.700 -0.044 0.000 1.011 265 T N -2.382 112.215 114.554 0.071 0.000 2.856 265 T HA 0.030 4.380 4.350 0.000 0.000 0.306 265 T C 1.016 175.623 174.700 -0.154 0.000 1.062 265 T CA -0.366 61.779 62.100 0.075 0.000 1.083 265 T CB 0.006 68.904 68.868 0.050 0.000 0.984 265 T HN 0.307 nan 8.240 nan 0.000 0.542 266 F N 1.668 121.284 119.950 -0.557 0.000 2.095 266 F HA -0.056 4.471 4.527 0.000 0.000 0.298 266 F C 2.237 177.843 175.800 -0.322 0.000 1.104 266 F CA 1.840 59.384 58.000 -0.760 0.000 1.232 266 F CB -0.451 38.106 39.000 -0.740 0.000 0.987 266 F HN 0.713 nan 8.300 nan 0.000 0.475 267 E N -0.182 120.005 120.200 -0.021 0.000 2.085 267 E HA -0.224 4.126 4.350 0.000 0.000 0.194 267 E C 2.451 179.014 176.600 -0.063 0.000 0.994 267 E CA 1.453 57.870 56.400 0.029 0.000 0.801 267 E CB -0.719 29.058 29.700 0.129 0.000 0.743 267 E HN 0.376 nan 8.360 nan 0.000 0.453 268 S N 0.047 115.667 115.700 -0.133 0.000 2.351 268 S HA -0.145 4.325 4.470 0.000 0.000 0.220 268 S C 1.836 176.241 174.600 -0.325 0.000 1.035 268 S CA 1.170 59.275 58.200 -0.158 0.000 1.031 268 S CB -0.301 62.815 63.200 -0.140 0.000 0.928 268 S HN 0.231 nan 8.310 nan 0.000 0.433 269 L N 0.855 121.708 121.223 -0.617 0.000 2.275 269 L HA -0.041 4.299 4.340 0.000 0.000 0.215 269 L C 2.627 178.847 176.870 -1.084 0.000 1.119 269 L CA 1.170 55.372 54.840 -1.063 0.000 0.790 269 L CB -0.817 40.163 42.059 -1.798 0.000 0.919 269 L HN 0.359 nan 8.230 nan 0.000 0.443 270 T N -0.604 113.451 114.554 -0.831 0.000 2.867 270 T HA -0.054 4.296 4.350 0.000 0.000 0.268 270 T C 0.346 174.612 174.700 -0.723 0.000 1.057 270 T CA 0.971 62.666 62.100 -0.675 0.000 1.136 270 T CB -0.153 68.223 68.868 -0.819 0.000 0.874 270 T HN -0.048 nan 8.240 nan 0.000 0.466 271 F N 0.725 120.523 119.950 -0.254 0.000 2.443 271 F HA 0.467 4.994 4.527 0.000 0.000 0.335 271 F C 1.088 176.785 175.800 -0.172 0.000 1.104 271 F CA -1.227 56.663 58.000 -0.183 0.000 1.013 271 F CB 1.701 40.617 39.000 -0.141 0.000 1.136 271 F HN -0.287 nan 8.300 nan 0.000 0.470 272 K N 1.151 121.583 120.400 0.053 0.000 2.166 272 K HA 0.033 4.353 4.320 0.000 0.000 0.201 272 K C -0.109 176.506 176.600 0.025 0.000 1.052 272 K CA 0.737 57.023 56.287 -0.002 0.000 0.969 272 K CB 0.169 32.660 32.500 -0.014 0.000 0.761 272 K HN 0.651 nan 8.250 nan 0.000 0.459 273 N N -0.029 118.715 118.700 0.073 0.000 2.594 273 N HA 0.122 4.862 4.740 0.000 0.000 0.280 273 N C -0.160 175.330 175.510 -0.033 0.000 1.156 273 N CA -0.382 52.676 53.050 0.014 0.000 0.831 273 N CB 1.159 39.645 38.487 -0.001 0.000 1.379 273 N HN -0.119 nan 8.380 nan 0.000 0.536 274 R N 1.251 121.668 120.500 -0.138 0.000 2.080 274 R HA -0.106 4.234 4.340 0.000 0.000 0.236 274 R C 1.813 177.845 176.300 -0.448 0.000 1.137 274 R CA 2.612 58.421 56.100 -0.485 0.000 0.943 274 R CB -0.959 29.129 30.300 -0.353 0.000 0.846 274 R HN 0.635 nan 8.270 nan 0.000 0.431 275 T N -0.781 113.631 114.554 -0.237 0.000 2.652 275 T HA -0.158 4.192 4.350 0.000 0.000 0.267 275 T C 1.691 176.307 174.700 -0.140 0.000 1.039 275 T CA 1.976 63.973 62.100 -0.172 0.000 1.153 275 T CB -0.530 68.275 68.868 -0.105 0.000 0.863 275 T HN 0.419 nan 8.240 nan 0.000 0.428 276 A N -0.207 122.555 122.820 -0.096 0.000 2.172 276 A HA 0.384 4.704 4.320 0.000 0.000 0.216 276 A C 2.018 179.582 177.584 -0.034 0.000 1.154 276 A CA 1.425 53.433 52.037 -0.049 0.000 0.701 276 A CB -1.190 17.798 19.000 -0.020 0.000 0.789 276 A HN 1.501 nan 8.150 nan 0.000 0.465 277 G N -1.421 107.328 108.800 -0.085 0.000 2.147 277 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 277 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 277 G C 0.035 175.073 174.900 0.231 0.000 1.005 277 G CA 0.193 45.300 45.100 0.011 0.000 0.713 277 G HN 0.468 nan 8.290 nan 0.000 0.515 278 L N 0.967 122.294 121.223 0.174 0.000 2.456 278 L HA 0.340 4.680 4.340 0.000 0.000 0.277 278 L C 1.164 178.132 176.870 0.164 0.000 1.124 278 L CA -0.302 54.620 54.840 0.136 0.000 0.880 278 L CB 0.387 42.485 42.059 0.065 0.000 1.192 278 L HN 0.142 nan 8.230 nan 0.000 0.463 279 I N 2.865 123.425 120.570 -0.016 0.000 2.474 279 I HA 0.009 4.179 4.170 0.000 0.000 0.287 279 I C 0.512 176.475 176.117 -0.257 0.000 1.048 279 I CA -0.148 60.971 61.300 -0.301 0.000 1.383 279 I CB 0.936 38.569 38.000 -0.612 0.000 1.412 279 I HN 0.506 nan 8.210 nan 0.000 0.531 280 D N 4.855 125.109 120.400 -0.244 0.000 2.435 280 D HA 0.017 4.657 4.640 0.000 0.000 0.230 280 D C 1.284 177.510 176.300 -0.125 0.000 1.215 280 D CA -0.271 53.648 54.000 -0.136 0.000 0.947 280 D CB 0.685 41.420 40.800 -0.108 0.000 1.048 280 D HN 0.638 nan 8.370 nan 0.000 0.512 281 T N -0.564 113.901 114.554 -0.150 0.000 3.113 281 T HA -0.122 4.228 4.350 0.000 0.000 0.263 281 T C 1.679 176.368 174.700 -0.018 0.000 1.143 281 T CA 0.779 62.801 62.100 -0.131 0.000 1.090 281 T CB -0.206 68.613 68.868 -0.081 0.000 0.922 281 T HN 0.234 nan 8.240 nan 0.000 0.521 282 S N -0.926 114.786 115.700 0.020 0.000 2.496 282 S HA 0.046 4.516 4.470 0.000 0.000 0.224 282 S C 0.429 175.106 174.600 0.129 0.000 0.996 282 S CA -0.783 57.451 58.200 0.057 0.000 0.927 282 S CB -0.761 62.465 63.200 0.043 0.000 0.774 282 S HN 0.667 nan 8.310 nan 0.000 0.524 283 W N 4.646 125.892 121.300 -0.091 0.000 2.381 283 W HA 0.405 5.065 4.660 0.000 0.000 0.321 283 W C 1.385 177.878 176.519 -0.043 0.000 1.407 283 W CA -0.647 56.649 57.345 -0.082 0.000 1.274 283 W CB 0.238 29.610 29.460 -0.146 0.000 1.310 283 W HN 0.333 nan 8.180 nan 0.000 0.551 284 S N 4.249 119.916 115.700 -0.055 0.000 2.380 284 S HA -0.329 4.141 4.470 0.000 0.000 0.229 284 S C 1.963 176.322 174.600 -0.402 0.000 1.043 284 S CA 1.628 59.724 58.200 -0.173 0.000 1.038 284 S CB -0.897 62.264 63.200 -0.064 0.000 0.872 284 S HN 0.730 nan 8.310 nan 0.000 0.456 285 A N 1.506 123.764 122.820 -0.936 0.000 1.978 285 A HA 0.072 4.392 4.320 0.000 0.000 0.220 285 A C 2.235 179.474 177.584 -0.575 0.000 1.170 285 A CA 1.507 53.018 52.037 -0.877 0.000 0.636 285 A CB -0.690 17.422 19.000 -1.480 0.000 0.810 285 A HN 0.633 nan 8.150 nan 0.000 0.448 286 I N -1.619 118.622 120.570 -0.549 0.000 2.429 286 I HA -0.159 4.011 4.170 0.000 0.000 0.247 286 I C 2.669 178.786 176.117 0.000 0.000 1.099 286 I CA 1.313 62.513 61.300 -0.167 0.000 1.422 286 I CB -0.300 37.569 38.000 -0.219 0.000 1.112 286 I HN 0.384 nan 8.210 nan 0.000 0.430 287 Q N 1.828 121.600 119.800 -0.046 0.000 2.077 287 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 287 Q C 2.028 178.138 176.000 0.183 0.000 0.989 287 Q CA 2.028 57.866 55.803 0.059 0.000 0.853 287 Q CB -0.407 28.366 28.738 0.057 0.000 0.907 287 Q HN 0.489 nan 8.270 nan 0.000 0.418 288 I N -0.258 120.359 120.570 0.077 0.000 2.335 288 I HA -0.216 3.954 4.170 0.000 0.000 0.251 288 I C 2.003 178.194 176.117 0.123 0.000 1.129 288 I CA 1.194 62.543 61.300 0.083 0.000 1.402 288 I CB -0.554 37.446 38.000 0.000 0.000 1.069 288 I HN 0.407 nan 8.210 nan 0.000 0.424 289 G N 0.914 109.669 108.800 -0.074 0.000 2.679 289 G HA2 -0.003 3.957 3.960 0.000 0.000 0.212 289 G HA3 -0.003 3.957 3.960 0.000 0.000 0.212 289 G C 0.978 175.457 174.900 -0.701 0.000 1.137 289 G CA -0.123 44.630 45.100 -0.578 0.000 0.787 289 G HN 0.357 nan 8.290 nan 0.000 0.534 290 I N 1.537 122.015 120.570 -0.153 0.000 2.212 290 I HA 0.137 4.307 4.170 0.000 0.000 0.285 290 I C 0.940 177.012 176.117 -0.075 0.000 1.116 290 I CA -0.439 60.706 61.300 -0.258 0.000 1.644 290 I CB -0.305 37.427 38.000 -0.447 0.000 1.485 290 I HN 0.191 nan 8.210 nan 0.000 0.728 291 Y N 2.448 122.736 120.300 -0.020 0.000 2.102 291 Y HA -0.364 4.186 4.550 0.000 0.000 0.280 291 Y C 2.658 178.675 175.900 0.194 0.000 1.178 291 Y CA 0.804 58.941 58.100 0.062 0.000 1.146 291 Y CB -0.247 37.814 38.460 -0.665 0.000 0.968 291 Y HN 0.598 nan 8.280 nan 0.000 0.504 292 A N 0.470 123.469 122.820 0.298 0.000 1.908 292 A HA -0.240 4.081 4.320 0.000 0.000 0.218 292 A C 2.127 179.790 177.584 0.132 0.000 1.181 292 A CA 1.996 54.233 52.037 0.333 0.000 0.627 292 A CB -0.543 18.638 19.000 0.302 0.000 0.818 292 A HN 0.419 nan 8.150 nan 0.000 0.445 293 K N -1.414 118.940 120.400 -0.077 0.000 2.097 293 K HA -0.102 4.218 4.320 0.000 0.000 0.205 293 K C 1.951 178.261 176.600 -0.483 0.000 1.050 293 K CA 1.233 57.345 56.287 -0.290 0.000 0.938 293 K CB -0.260 31.989 32.500 -0.418 0.000 0.718 293 K HN 0.624 nan 8.250 nan 0.000 0.442 294 H N 0.374 119.329 119.070 -0.192 0.000 2.395 294 H HA -0.083 4.473 4.556 0.000 0.000 0.299 294 H C 2.099 177.368 175.328 -0.098 0.000 1.070 294 H CA 0.858 56.716 56.048 -0.317 0.000 1.356 294 H CB -0.137 29.306 29.762 -0.532 0.000 1.401 294 H HN 0.062 nan 8.280 nan 0.000 0.524 295 L N 1.892 123.288 121.223 0.288 0.000 2.079 295 L HA -0.142 4.198 4.340 0.000 0.000 0.210 295 L C 2.039 179.129 176.870 0.367 0.000 1.081 295 L CA 1.557 56.704 54.840 0.512 0.000 0.752 295 L CB -0.456 41.951 42.059 0.579 0.000 0.896 295 L HN 0.151 nan 8.230 nan 0.000 0.433 296 E N -1.171 119.118 120.200 0.148 0.000 2.118 296 E HA -0.263 4.087 4.350 0.000 0.000 0.195 296 E C 1.970 178.679 176.600 0.182 0.000 0.992 296 E CA 1.666 58.136 56.400 0.116 0.000 0.804 296 E CB -0.372 29.334 29.700 0.010 0.000 0.741 296 E HN 0.750 nan 8.360 nan 0.000 0.458 297 H N -1.132 118.010 119.070 0.120 0.000 2.389 297 H HA -0.120 4.436 4.556 0.000 0.000 0.299 297 H C 1.666 177.014 175.328 0.033 0.000 1.081 297 H CA 0.837 56.890 56.048 0.009 0.000 1.345 297 H CB -0.041 29.655 29.762 -0.110 0.000 1.393 297 H HN 0.230 nan 8.280 nan 0.000 0.520 298 W N 0.822 122.307 121.300 0.309 0.000 2.418 298 W HA -0.000 4.660 4.660 -0.000 0.000 0.292 298 W C 1.789 178.547 176.519 0.398 0.000 1.213 298 W CA 0.447 58.009 57.345 0.363 0.000 1.283 298 W CB -0.150 29.495 29.460 0.309 0.000 1.119 298 W HN 0.089 nan 8.180 nan 0.000 0.542 299 L N 0.398 121.916 121.223 0.491 0.000 2.551 299 L HA -0.052 4.288 4.340 0.000 0.000 0.228 299 L C 2.055 179.048 176.870 0.204 0.000 1.153 299 L CA 0.827 55.880 54.840 0.355 0.000 0.851 299 L CB -0.540 41.686 42.059 0.278 0.000 0.959 299 L HN -0.008 nan 8.230 nan 0.000 0.451 300 R N -1.190 119.381 120.500 0.118 0.000 2.299 300 R HA 0.024 4.364 4.340 0.000 0.000 0.197 300 R C 0.989 177.068 176.300 -0.368 0.000 0.971 300 R CA 0.487 56.506 56.100 -0.135 0.000 1.030 300 R CB 0.175 30.334 30.300 -0.235 0.000 0.932 300 R HN 0.496 nan 8.270 nan 0.000 0.477 301 H N -2.140 116.976 119.070 0.078 0.000 3.622 301 H HA 0.215 4.771 4.556 0.000 0.000 0.259 301 H C -0.474 174.645 175.328 -0.348 0.000 1.145 301 H CA 0.183 56.154 56.048 -0.127 0.000 1.178 301 H CB 0.870 30.547 29.762 -0.142 0.000 1.542 301 H HN -0.071 nan 8.280 nan 0.000 0.586 302 F N 2.175 122.277 119.950 0.254 0.000 2.578 302 F HA 0.401 4.928 4.527 0.000 0.000 0.311 302 F C -2.300 173.619 175.800 0.199 0.000 1.094 302 F CA -2.225 55.914 58.000 0.232 0.000 0.923 302 F CB 2.418 41.598 39.000 0.299 0.000 1.230 302 F HN -0.196 nan 8.300 nan 0.000 0.450 303 P HA 0.177 nan 4.420 nan 0.000 0.279 303 P C 0.783 178.251 177.300 0.281 0.000 1.239 303 P CA -0.187 63.059 63.100 0.243 0.000 0.789 303 P CB 1.723 33.527 31.700 0.174 0.000 0.933 304 I N 3.688 124.409 120.570 0.251 0.000 2.399 304 I HA -0.275 3.896 4.170 0.000 0.000 0.254 304 I C 2.457 178.723 176.117 0.248 0.000 1.146 304 I CA 1.518 62.980 61.300 0.270 0.000 1.412 304 I CB -0.471 37.664 38.000 0.226 0.000 1.076 304 I HN 0.388 nan 8.210 nan 0.000 0.432 305 R N 0.056 120.684 120.500 0.213 0.000 2.189 305 R HA -0.133 4.208 4.340 0.000 0.000 0.223 305 R C 1.577 178.037 176.300 0.267 0.000 1.092 305 R CA 1.340 57.565 56.100 0.207 0.000 0.989 305 R CB -0.750 29.640 30.300 0.150 0.000 0.876 305 R HN 0.470 nan 8.270 nan 0.000 0.457 306 Q N 0.479 120.438 119.800 0.265 0.000 2.280 306 Q HA 0.269 4.609 4.340 0.000 0.000 0.202 306 Q C -0.230 175.963 176.000 0.322 0.000 0.903 306 Q CA 0.107 56.077 55.803 0.278 0.000 0.948 306 Q CB 0.490 29.395 28.738 0.279 0.000 1.058 306 Q HN 0.357 nan 8.270 nan 0.000 0.493 307 M N 1.176 120.914 119.600 0.229 0.000 2.395 307 M HA 0.415 4.896 4.480 0.000 0.000 0.307 307 M C -1.371 174.625 176.300 -0.508 0.000 1.091 307 M CA -1.001 54.212 55.300 -0.145 0.000 0.919 307 M CB 2.342 34.831 32.600 -0.184 0.000 1.662 307 M HN -0.042 nan 8.290 nan 0.000 0.440 308 L N 3.059 123.654 121.223 -1.048 0.000 2.356 308 L HA 0.653 4.993 4.340 0.000 0.000 0.277 308 L C -1.874 174.403 176.870 -0.989 0.000 0.996 308 L CA -0.013 54.144 54.840 -1.138 0.000 0.822 308 L CB 1.265 42.237 42.059 -1.811 0.000 1.256 308 L HN 0.491 nan 8.230 nan 0.000 0.413 309 F N 5.142 124.965 119.950 -0.212 0.000 2.361 309 F HA 0.496 5.023 4.527 0.000 0.000 0.364 309 F C 0.033 175.861 175.800 0.046 0.000 1.117 309 F CA -0.800 57.161 58.000 -0.065 0.000 1.071 309 F CB 1.446 40.512 39.000 0.110 0.000 1.188 309 F HN 0.076 nan 8.300 nan 0.000 0.464 310 V N 2.517 122.458 119.914 0.045 0.000 2.432 310 V HA 0.208 4.328 4.120 0.000 0.000 0.275 310 V C 0.338 176.550 176.094 0.196 0.000 1.043 310 V CA -0.685 61.666 62.300 0.086 0.000 0.925 310 V CB 1.565 33.371 31.823 -0.027 0.000 0.985 310 V HN 0.771 nan 8.190 nan 0.000 0.466 311 S N 4.072 119.983 115.700 0.351 0.000 2.443 311 S HA 0.219 4.689 4.470 0.000 0.000 0.284 311 S C 1.483 176.234 174.600 0.252 0.000 1.206 311 S CA 0.024 58.484 58.200 0.434 0.000 1.074 311 S CB 0.681 64.155 63.200 0.457 0.000 0.963 311 S HN 0.998 nan 8.310 nan 0.000 0.501 312 G N 4.234 113.170 108.800 0.227 0.000 2.432 312 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 312 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 312 G C 1.167 176.182 174.900 0.192 0.000 1.135 312 G CA 0.680 45.876 45.100 0.161 0.000 0.767 312 G HN 0.712 nan 8.290 nan 0.000 0.550 313 E N -0.149 120.203 120.200 0.253 0.000 2.047 313 E HA 0.004 4.354 4.350 0.000 0.000 0.191 313 E C 2.449 179.138 176.600 0.147 0.000 0.987 313 E CA 0.662 57.189 56.400 0.210 0.000 0.799 313 E CB -0.231 29.625 29.700 0.261 0.000 0.752 313 E HN 0.354 nan 8.360 nan 0.000 0.449 314 R N 0.261 120.850 120.500 0.148 0.000 2.148 314 R HA -0.098 4.242 4.340 0.000 0.000 0.227 314 R C 2.088 178.425 176.300 0.062 0.000 1.103 314 R CA 0.626 56.776 56.100 0.083 0.000 0.983 314 R CB -0.210 30.136 30.300 0.076 0.000 0.874 314 R HN 0.173 nan 8.270 nan 0.000 0.451 315 L N 0.935 122.219 121.223 0.103 0.000 2.131 315 L HA -0.116 4.224 4.340 0.000 0.000 0.210 315 L C 1.778 178.718 176.870 0.116 0.000 1.092 315 L CA 1.638 56.545 54.840 0.112 0.000 0.759 315 L CB -0.103 42.048 42.059 0.154 0.000 0.903 315 L HN 0.200 nan 8.230 nan 0.000 0.435 316 I N -1.385 119.265 120.570 0.133 0.000 2.339 316 I HA -0.176 3.995 4.170 0.000 0.000 0.245 316 I C 2.456 178.597 176.117 0.041 0.000 1.096 316 I CA 1.119 62.508 61.300 0.149 0.000 1.408 316 I CB -0.381 37.720 38.000 0.168 0.000 1.092 316 I HN 0.371 nan 8.210 nan 0.000 0.423 317 S N -0.740 114.962 115.700 0.003 0.000 2.414 317 S HA -0.111 4.359 4.470 0.000 0.000 0.227 317 S C 0.839 175.386 174.600 -0.089 0.000 1.022 317 S CA 0.873 59.040 58.200 -0.055 0.000 0.958 317 S CB 0.001 63.177 63.200 -0.041 0.000 0.797 317 S HN 0.385 nan 8.310 nan 0.000 0.493 318 D N 1.365 121.712 120.400 -0.087 0.000 2.714 318 D HA 0.338 4.978 4.640 0.000 0.000 0.264 318 D C -1.998 174.194 176.300 -0.181 0.000 1.231 318 D CA -1.901 52.022 54.000 -0.128 0.000 0.802 318 D CB 1.486 42.238 40.800 -0.081 0.000 1.319 318 D HN 0.036 nan 8.370 nan 0.000 0.528 319 P HA -0.183 nan 4.420 nan 0.000 0.215 319 P C 1.314 178.369 177.300 -0.409 0.000 1.153 319 P CA 1.080 63.864 63.100 -0.527 0.000 0.853 319 P CB 0.328 31.251 31.700 -1.294 0.000 0.788 320 A N 0.374 122.957 122.820 -0.394 0.000 1.933 320 A HA -0.078 4.242 4.320 0.000 0.000 0.218 320 A C 2.653 180.238 177.584 0.003 0.000 1.175 320 A CA 2.145 54.174 52.037 -0.013 0.000 0.628 320 A CB -1.926 17.132 19.000 0.097 0.000 0.814 320 A HN 0.315 nan 8.150 nan 0.000 0.444 321 G N -0.647 108.127 108.800 -0.044 0.000 2.433 321 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 321 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 321 G C 1.481 176.376 174.900 -0.009 0.000 1.186 321 G CA 1.002 46.090 45.100 -0.021 0.000 0.779 321 G HN 0.435 nan 8.290 nan 0.000 0.543 322 E N 0.315 120.507 120.200 -0.014 0.000 2.051 322 E HA -0.045 4.306 4.350 0.000 0.000 0.192 322 E C 2.678 179.303 176.600 0.042 0.000 0.991 322 E CA 0.343 56.750 56.400 0.012 0.000 0.799 322 E CB -0.430 29.291 29.700 0.034 0.000 0.748 322 E HN 0.215 nan 8.360 nan 0.000 0.449 323 L N 0.406 121.673 121.223 0.072 0.000 2.261 323 L HA -0.143 4.197 4.340 0.000 0.000 0.216 323 L C 2.263 179.191 176.870 0.097 0.000 1.114 323 L CA 1.647 56.558 54.840 0.119 0.000 0.777 323 L CB -1.580 40.591 42.059 0.187 0.000 0.910 323 L HN 0.171 nan 8.230 nan 0.000 0.440 324 G N -0.324 108.519 108.800 0.072 0.000 2.421 324 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 324 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 324 G C 1.815 176.749 174.900 0.057 0.000 1.171 324 G CA 0.357 45.495 45.100 0.064 0.000 0.775 324 G HN 0.312 nan 8.290 nan 0.000 0.543 325 R N -0.144 120.378 120.500 0.036 0.000 2.073 325 R HA -0.036 4.304 4.340 0.000 0.000 0.234 325 R C 2.676 179.017 176.300 0.067 0.000 1.134 325 R CA 1.267 57.384 56.100 0.029 0.000 0.952 325 R CB -0.684 29.604 30.300 -0.020 0.000 0.850 325 R HN 0.298 nan 8.270 nan 0.000 0.433 326 V N 1.560 121.511 119.914 0.061 0.000 2.287 326 V HA -0.291 3.829 4.120 0.000 0.000 0.248 326 V C 2.310 178.488 176.094 0.140 0.000 1.053 326 V CA 1.887 64.243 62.300 0.095 0.000 1.027 326 V CB -0.628 31.239 31.823 0.073 0.000 0.646 326 V HN 0.379 nan 8.190 nan 0.000 0.447 327 Q N -0.339 119.520 119.800 0.098 0.000 2.084 327 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 327 Q C 2.099 178.135 176.000 0.061 0.000 0.978 327 Q CA 1.770 57.611 55.803 0.064 0.000 0.844 327 Q CB -0.309 28.483 28.738 0.090 0.000 0.898 327 Q HN 0.632 nan 8.270 nan 0.000 0.426 328 D N 0.371 120.822 120.400 0.085 0.000 2.097 328 D HA -0.164 4.476 4.640 0.000 0.000 0.195 328 D C 1.565 177.919 176.300 0.089 0.000 0.989 328 D CA 0.881 54.926 54.000 0.074 0.000 0.827 328 D CB -0.377 40.468 40.800 0.076 0.000 0.966 328 D HN 0.144 nan 8.370 nan 0.000 0.456 329 F N 1.320 121.258 119.950 -0.020 0.000 2.126 329 F HA -0.128 4.399 4.527 0.000 0.000 0.299 329 F C 1.956 177.737 175.800 -0.032 0.000 1.096 329 F CA 1.192 59.176 58.000 -0.026 0.000 1.255 329 F CB -0.232 38.744 39.000 -0.039 0.000 0.997 329 F HN -0.104 nan 8.300 nan 0.000 0.479 330 L N -0.049 121.149 121.223 -0.042 0.000 2.599 330 L HA 0.176 4.516 4.340 0.000 0.000 0.230 330 L C 1.648 178.425 176.870 -0.155 0.000 1.141 330 L CA 0.611 55.353 54.840 -0.162 0.000 0.877 330 L CB -1.097 40.935 42.059 -0.046 0.000 1.009 330 L HN 0.458 nan 8.230 nan 0.000 0.447 331 G N 0.817 109.550 108.800 -0.112 0.000 2.160 331 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 331 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 331 G C 0.034 174.895 174.900 -0.065 0.000 1.008 331 G CA -0.034 45.017 45.100 -0.082 0.000 0.724 331 G HN 0.258 nan 8.290 nan 0.000 0.514 332 L N -0.311 120.868 121.223 -0.073 0.000 2.322 332 L HA 0.492 4.832 4.340 0.000 0.000 0.279 332 L C 0.948 177.846 176.870 0.046 0.000 1.036 332 L CA -1.029 53.753 54.840 -0.097 0.000 0.807 332 L CB 1.478 43.326 42.059 -0.350 0.000 1.226 332 L HN 0.161 nan 8.230 nan 0.000 0.433 333 K N 2.351 122.842 120.400 0.151 0.000 2.436 333 K HA 0.113 4.433 4.320 0.000 0.000 0.275 333 K C -0.224 176.510 176.600 0.224 0.000 0.999 333 K CA -0.249 56.134 56.287 0.161 0.000 0.980 333 K CB 0.521 33.103 32.500 0.137 0.000 0.919 333 K HN 0.471 nan 8.250 nan 0.000 0.484 334 R N 4.876 125.453 120.500 0.129 0.000 2.357 334 R HA 0.081 4.421 4.340 0.000 0.000 0.330 334 R C 0.480 176.830 176.300 0.085 0.000 1.102 334 R CA 0.100 56.271 56.100 0.119 0.000 0.974 334 R CB 0.083 30.432 30.300 0.083 0.000 1.002 334 R HN 0.652 nan 8.270 nan 0.000 0.463 335 I N 2.055 122.661 120.570 0.059 0.000 3.443 335 I HA 0.049 4.219 4.170 0.000 0.000 0.277 335 I C 0.698 176.805 176.117 -0.017 0.000 1.169 335 I CA -0.147 61.126 61.300 -0.045 0.000 1.419 335 I CB 0.348 38.160 38.000 -0.314 0.000 1.331 335 I HN 0.418 nan 8.210 nan 0.000 0.458 336 I N 1.940 122.456 120.570 -0.089 0.000 2.662 336 I HA -0.039 4.131 4.170 0.000 0.000 0.285 336 I C 0.444 176.621 176.117 0.099 0.000 1.161 336 I CA 0.930 62.100 61.300 -0.216 0.000 1.415 336 I CB 0.248 38.188 38.000 -0.100 0.000 1.385 336 I HN 0.180 nan 8.210 nan 0.000 0.552 337 T N 2.790 117.541 114.554 0.328 0.000 2.669 337 T HA 0.129 4.479 4.350 0.000 0.000 0.283 337 T C 0.831 175.738 174.700 0.345 0.000 1.019 337 T CA -0.318 61.956 62.100 0.290 0.000 1.039 337 T CB 1.216 70.201 68.868 0.196 0.000 1.374 337 T HN 0.732 nan 8.240 nan 0.000 0.523 338 D N 0.871 121.411 120.400 0.233 0.000 2.133 338 D HA -0.126 4.514 4.640 0.000 0.000 0.195 338 D C 1.392 177.815 176.300 0.204 0.000 0.997 338 D CA 1.322 55.461 54.000 0.232 0.000 0.840 338 D CB -0.150 40.720 40.800 0.117 0.000 0.947 338 D HN 0.320 nan 8.370 nan 0.000 0.452 339 K N -0.029 120.416 120.400 0.075 0.000 2.360 339 K HA -0.120 4.200 4.320 0.000 0.000 0.201 339 K C 1.798 178.307 176.600 -0.151 0.000 1.046 339 K CA 0.694 56.954 56.287 -0.046 0.000 0.945 339 K CB -0.675 31.743 32.500 -0.137 0.000 0.750 339 K HN 0.505 nan 8.250 nan 0.000 0.464 340 H N -1.337 117.657 119.070 -0.126 0.000 2.555 340 H HA 0.087 4.643 4.556 0.000 0.000 0.269 340 H C -0.149 174.807 175.328 -0.619 0.000 0.988 340 H CA 0.229 56.043 56.048 -0.389 0.000 1.178 340 H CB -0.005 29.418 29.762 -0.565 0.000 1.373 340 H HN -0.038 nan 8.280 nan 0.000 0.588 341 F N -0.730 119.266 119.950 0.077 0.000 2.507 341 F HA 0.336 4.863 4.527 0.000 0.000 0.327 341 F C -0.652 175.250 175.800 0.170 0.000 1.068 341 F CA -1.238 56.800 58.000 0.064 0.000 0.965 341 F CB 1.322 40.307 39.000 -0.024 0.000 1.192 341 F HN -0.137 nan 8.300 nan 0.000 0.476 342 Y N 2.477 122.918 120.300 0.234 0.000 2.361 342 Y HA 0.424 4.974 4.550 0.000 0.000 0.328 342 Y C -1.597 174.425 175.900 0.204 0.000 1.044 342 Y CA -1.728 56.473 58.100 0.170 0.000 1.085 342 Y CB 1.057 39.572 38.460 0.090 0.000 1.194 342 Y HN 0.497 nan 8.280 nan 0.000 0.438 343 F N 7.447 127.216 119.950 -0.302 0.000 2.445 343 F HA 0.308 4.835 4.527 0.000 0.000 0.359 343 F C -0.037 175.562 175.800 -0.334 0.000 1.101 343 F CA -0.164 57.702 58.000 -0.224 0.000 1.177 343 F CB 0.424 39.312 39.000 -0.188 0.000 1.110 343 F HN 0.597 nan 8.300 nan 0.000 0.522 344 N N 6.483 124.703 118.700 -0.800 0.000 2.469 344 N HA 0.085 4.825 4.740 0.000 0.000 0.239 344 N C 0.659 175.714 175.510 -0.758 0.000 1.053 344 N CA -0.013 52.725 53.050 -0.520 0.000 0.937 344 N CB 0.790 39.157 38.487 -0.200 0.000 1.163 344 N HN 0.754 nan 8.380 nan 0.000 0.509 345 K N 1.373 121.516 120.400 -0.428 0.000 2.103 345 K HA -0.102 4.219 4.320 0.000 0.000 0.207 345 K C 1.341 177.871 176.600 -0.117 0.000 1.048 345 K CA 1.540 57.720 56.287 -0.179 0.000 0.930 345 K CB 0.146 32.655 32.500 0.015 0.000 0.716 345 K HN 0.482 nan 8.250 nan 0.000 0.444 346 T N 1.138 115.637 114.554 -0.092 0.000 2.737 346 T HA -0.145 4.205 4.350 0.000 0.000 0.265 346 T C 1.848 176.529 174.700 -0.032 0.000 1.038 346 T CA 1.291 63.368 62.100 -0.037 0.000 1.144 346 T CB -0.021 68.839 68.868 -0.013 0.000 0.866 346 T HN 0.246 nan 8.240 nan 0.000 0.434 347 K N 0.190 120.555 120.400 -0.058 0.000 2.228 347 K HA 0.066 4.386 4.320 0.000 0.000 0.202 347 K C 1.479 178.140 176.600 0.101 0.000 1.051 347 K CA 0.868 57.170 56.287 0.025 0.000 0.960 347 K CB -0.126 32.389 32.500 0.025 0.000 0.743 347 K HN 0.424 nan 8.250 nan 0.000 0.458 348 G N -0.076 108.646 108.800 -0.131 0.000 2.143 348 G HA2 -0.232 3.728 3.960 0.000 0.000 0.249 348 G HA3 -0.232 3.728 3.960 0.000 0.000 0.249 348 G C -0.168 174.563 174.900 -0.281 0.000 0.981 348 G CA 0.279 45.286 45.100 -0.154 0.000 0.665 348 G HN 0.228 nan 8.290 nan 0.000 0.528 349 F N 0.527 120.335 119.950 -0.237 0.000 2.613 349 F HA 0.655 5.182 4.527 0.000 0.000 0.314 349 F C -2.041 173.723 175.800 -0.060 0.000 1.075 349 F CA -2.241 55.765 58.000 0.010 0.000 0.945 349 F CB 2.189 41.213 39.000 0.039 0.000 1.310 349 F HN -0.145 nan 8.300 nan 0.000 0.467 350 P HA 0.282 nan 4.420 nan 0.000 0.274 350 P C -0.968 176.532 177.300 0.334 0.000 1.237 350 P CA -0.126 63.170 63.100 0.327 0.000 0.793 350 P CB 1.199 33.050 31.700 0.252 0.000 0.977 351 c N 0.658 119.455 118.600 0.329 0.000 3.044 351 c HA 0.531 5.102 4.570 0.000 0.000 0.315 351 c C 0.272 174.559 174.090 0.328 0.000 1.320 351 c CA -0.721 55.797 56.329 0.315 0.000 1.582 351 c CB 1.349 43.984 42.510 0.208 0.000 2.039 351 c HN 0.463 nan 8.230 nan 0.000 0.466 352 L N 1.634 123.003 121.223 0.244 0.000 2.326 352 L HA 0.299 4.639 4.340 0.000 0.000 0.278 352 L C 1.416 178.325 176.870 0.065 0.000 1.092 352 L CA -0.117 54.767 54.840 0.073 0.000 0.810 352 L CB 0.801 42.938 42.059 0.129 0.000 1.153 352 L HN 0.810 nan 8.230 nan 0.000 0.439 353 K N 2.008 122.401 120.400 -0.012 0.000 2.097 353 K HA 0.004 4.324 4.320 0.000 0.000 0.205 353 K C 0.049 176.624 176.600 -0.042 0.000 1.050 353 K CA 1.356 57.617 56.287 -0.044 0.000 0.938 353 K CB 0.327 32.785 32.500 -0.069 0.000 0.718 353 K HN 0.438 nan 8.250 nan 0.000 0.442 354 K N -0.117 120.274 120.400 -0.015 0.000 2.535 354 K HA 0.357 4.677 4.320 0.000 0.000 0.250 354 K C -1.579 175.043 176.600 0.037 0.000 0.948 354 K CA -0.640 55.651 56.287 0.005 0.000 0.796 354 K CB 2.126 34.621 32.500 -0.009 0.000 1.216 354 K HN 0.099 nan 8.250 nan 0.000 0.432 355 A N 2.039 124.886 122.820 0.044 0.000 2.264 355 A HA 0.238 4.558 4.320 0.000 0.000 0.304 355 A C -0.235 177.345 177.584 -0.007 0.000 1.100 355 A CA -0.445 51.613 52.037 0.036 0.000 0.839 355 A CB 0.507 19.483 19.000 -0.040 0.000 1.121 355 A HN 0.833 nan 8.150 nan 0.000 0.496 356 E N 0.152 120.347 120.200 -0.009 0.000 2.529 356 E HA 0.251 4.601 4.350 0.000 0.000 0.259 356 E C 1.205 177.782 176.600 -0.038 0.000 0.966 356 E CA 0.968 57.358 56.400 -0.017 0.000 0.937 356 E CB -0.057 29.636 29.700 -0.012 0.000 0.923 356 E HN 1.538 nan 8.360 nan 0.000 0.468 357 G N 3.122 111.905 108.800 -0.028 0.000 2.186 357 G HA2 -0.323 3.637 3.960 0.000 0.000 0.266 357 G HA3 -0.323 3.637 3.960 0.000 0.000 0.266 357 G C 0.115 174.992 174.900 -0.038 0.000 0.982 357 G CA 0.703 45.783 45.100 -0.033 0.000 0.670 357 G HN 0.652 nan 8.290 nan 0.000 0.533 358 S N -0.907 114.769 115.700 -0.039 0.000 2.521 358 S HA 0.678 5.149 4.470 0.000 0.000 0.295 358 S C 1.270 175.855 174.600 -0.026 0.000 1.098 358 S CA 0.704 58.881 58.200 -0.038 0.000 0.999 358 S CB 1.694 64.859 63.200 -0.057 0.000 1.034 358 S HN 1.196 nan 8.310 nan 0.000 0.483 359 S N 4.076 119.761 115.700 -0.025 0.000 2.496 359 S HA 0.256 4.726 4.470 0.000 0.000 0.224 359 S C 0.727 175.310 174.600 -0.028 0.000 0.996 359 S CA -0.139 58.045 58.200 -0.026 0.000 0.927 359 S CB -0.103 63.081 63.200 -0.026 0.000 0.774 359 S HN 0.695 nan 8.310 nan 0.000 0.524 360 R N 1.666 122.153 120.500 -0.021 0.000 2.596 360 R HA 0.532 4.872 4.340 0.000 0.000 0.267 360 R C -2.680 173.620 176.300 0.000 0.000 1.026 360 R CA -2.353 53.735 56.100 -0.020 0.000 1.087 360 R CB 0.142 30.435 30.300 -0.012 0.000 1.132 360 R HN 0.165 nan 8.270 nan 0.000 0.531 361 P HA -0.039 nan 4.420 nan 0.000 0.273 361 P C -1.183 176.198 177.300 0.134 0.000 1.258 361 P CA 0.317 63.426 63.100 0.014 0.000 0.802 361 P CB 0.383 32.043 31.700 -0.066 0.000 1.040 362 H N -1.511 117.581 119.070 0.036 0.000 3.222 362 H HA 0.327 4.883 4.556 0.000 0.000 0.315 362 H C -1.548 173.843 175.328 0.107 0.000 1.116 362 H CA -0.464 55.619 56.048 0.058 0.000 1.511 362 H CB -0.230 29.564 29.762 0.053 0.000 2.059 362 H HN 0.296 nan 8.280 nan 0.000 0.420 363 c N 4.700 123.078 118.600 -0.371 0.000 2.349 363 c HA 0.515 5.085 4.570 0.000 0.000 0.361 363 c C 0.473 174.238 174.090 -0.542 0.000 1.189 363 c CA -0.938 55.224 56.329 -0.278 0.000 2.155 363 c CB 0.700 43.148 42.510 -0.103 0.000 2.336 363 c HN 0.738 nan 8.230 nan 0.000 0.540 364 L N 1.724 122.770 121.223 -0.294 0.000 2.464 364 L HA 0.371 4.711 4.340 0.000 0.000 0.264 364 L C 1.294 178.060 176.870 -0.172 0.000 1.199 364 L CA 0.138 54.833 54.840 -0.240 0.000 0.818 364 L CB -0.024 41.925 42.059 -0.183 0.000 1.102 364 L HN 0.946 nan 8.230 nan 0.000 0.473 365 G N 0.569 109.309 108.800 -0.100 0.000 2.583 365 G HA2 0.032 3.992 3.960 0.000 0.000 0.275 365 G HA3 0.032 3.992 3.960 0.000 0.000 0.275 365 G C 0.732 175.589 174.900 -0.073 0.000 1.342 365 G CA -0.415 44.649 45.100 -0.060 0.000 1.030 365 G HN 0.631 nan 8.290 nan 0.000 0.520 366 K N -0.456 119.918 120.400 -0.044 0.000 2.209 366 K HA -0.094 4.226 4.320 0.000 0.000 0.204 366 K C 2.561 179.133 176.600 -0.047 0.000 1.048 366 K CA 1.673 57.936 56.287 -0.039 0.000 0.940 366 K CB -0.773 31.716 32.500 -0.018 0.000 0.729 366 K HN 0.625 nan 8.250 nan 0.000 0.451 367 T N -0.982 113.543 114.554 -0.048 0.000 3.148 367 T HA 0.060 4.410 4.350 0.000 0.000 0.253 367 T C 0.528 175.183 174.700 -0.076 0.000 1.134 367 T CA 0.121 62.193 62.100 -0.047 0.000 1.051 367 T CB 0.119 68.966 68.868 -0.035 0.000 0.959 367 T HN -0.176 nan 8.240 nan 0.000 0.525 368 K N 1.696 122.022 120.400 -0.124 0.000 2.449 368 K HA 0.547 4.867 4.320 0.000 0.000 0.257 368 K C 0.468 176.862 176.600 -0.343 0.000 0.989 368 K CA -0.266 55.899 56.287 -0.204 0.000 0.916 368 K CB 1.063 33.433 32.500 -0.216 0.000 1.136 368 K HN 0.355 nan 8.250 nan 0.000 0.439 369 G N 3.084 111.688 108.800 -0.327 0.000 2.427 369 G HA2 -0.201 3.759 3.960 0.000 0.000 0.193 369 G HA3 -0.201 3.759 3.960 0.000 0.000 0.193 369 G C -0.192 174.671 174.900 -0.061 0.000 1.086 369 G CA -0.675 44.182 45.100 -0.406 0.000 0.818 369 G HN 0.479 nan 8.290 nan 0.000 0.490 370 R N 0.052 120.561 120.500 0.016 0.000 2.641 370 R HA 0.447 4.787 4.340 0.000 0.000 0.269 370 R C 0.332 176.711 176.300 0.131 0.000 1.074 370 R CA 0.060 56.209 56.100 0.081 0.000 1.133 370 R CB 0.482 30.844 30.300 0.103 0.000 1.029 370 R HN 0.190 nan 8.270 nan 0.000 0.488 371 T N 2.711 117.333 114.554 0.113 0.000 2.851 371 T HA 0.109 4.459 4.350 0.000 0.000 0.298 371 T C -0.017 174.811 174.700 0.212 0.000 0.977 371 T CA -0.144 62.016 62.100 0.100 0.000 1.126 371 T CB 0.117 69.029 68.868 0.074 0.000 0.916 371 T HN 0.378 nan 8.240 nan 0.000 0.529 372 H N 3.544 122.640 119.070 0.043 0.000 2.525 372 H HA 0.302 4.858 4.556 0.000 0.000 0.339 372 H C -1.668 173.681 175.328 0.034 0.000 1.109 372 H CA -2.082 53.985 56.048 0.032 0.000 1.352 372 H CB 0.781 30.545 29.762 0.004 0.000 1.461 372 H HN 0.457 nan 8.280 nan 0.000 0.533 373 P HA 0.010 nan 4.420 nan 0.000 0.274 373 P C -0.399 176.951 177.300 0.084 0.000 1.231 373 P CA -0.398 62.775 63.100 0.121 0.000 0.790 373 P CB 1.118 32.910 31.700 0.154 0.000 0.951 374 E N 1.305 121.547 120.200 0.070 0.000 2.344 374 E HA 0.167 4.517 4.350 0.000 0.000 0.270 374 E C -0.431 176.193 176.600 0.040 0.000 1.021 374 E CA -0.397 56.033 56.400 0.051 0.000 0.887 374 E CB 0.298 30.028 29.700 0.050 0.000 0.997 374 E HN 0.233 nan 8.360 nan 0.000 0.429 375 I N 3.592 124.173 120.570 0.019 0.000 2.460 375 I HA 0.096 4.266 4.170 0.000 0.000 0.298 375 I C 0.097 176.254 176.117 0.068 0.000 0.989 375 I CA -0.800 60.516 61.300 0.027 0.000 1.173 375 I CB 1.276 39.241 38.000 -0.058 0.000 1.338 375 I HN 0.658 nan 8.210 nan 0.000 0.456 376 D N 4.436 124.895 120.400 0.098 0.000 2.583 376 D HA -0.047 4.593 4.640 0.000 0.000 0.232 376 D C 1.394 177.754 176.300 0.100 0.000 1.128 376 D CA 0.378 54.435 54.000 0.094 0.000 0.859 376 D CB 0.978 41.842 40.800 0.107 0.000 1.169 376 D HN 0.386 nan 8.370 nan 0.000 0.481 377 R N 2.405 122.952 120.500 0.079 0.000 2.091 377 R HA -0.203 4.137 4.340 0.000 0.000 0.238 377 R C 1.616 177.973 176.300 0.095 0.000 1.136 377 R CA 1.482 57.629 56.100 0.079 0.000 0.959 377 R CB -0.134 30.202 30.300 0.061 0.000 0.856 377 R HN 0.586 nan 8.270 nan 0.000 0.437 378 E N 0.526 120.781 120.200 0.092 0.000 2.110 378 E HA -0.122 4.228 4.350 0.000 0.000 0.193 378 E C 1.817 178.513 176.600 0.160 0.000 0.988 378 E CA 1.131 57.591 56.400 0.100 0.000 0.804 378 E CB -0.102 29.637 29.700 0.065 0.000 0.745 378 E HN 0.040 nan 8.360 nan 0.000 0.458 379 V N -0.257 119.777 119.914 0.201 0.000 2.358 379 V HA -0.216 3.904 4.120 0.000 0.000 0.246 379 V C 2.398 178.636 176.094 0.239 0.000 1.047 379 V CA 1.515 63.996 62.300 0.302 0.000 1.035 379 V CB -0.345 31.680 31.823 0.336 0.000 0.658 379 V HN 0.190 nan 8.190 nan 0.000 0.452 380 V N -0.002 120.027 119.914 0.191 0.000 2.343 380 V HA -0.272 3.848 4.120 0.000 0.000 0.247 380 V C 2.569 178.759 176.094 0.161 0.000 1.051 380 V CA 2.388 64.788 62.300 0.167 0.000 1.036 380 V CB -0.787 31.106 31.823 0.118 0.000 0.654 380 V HN 0.496 nan 8.190 nan 0.000 0.451 381 R N 0.016 120.604 120.500 0.145 0.000 2.081 381 R HA -0.147 4.193 4.340 0.000 0.000 0.235 381 R C 2.536 178.926 176.300 0.151 0.000 1.131 381 R CA 1.561 57.742 56.100 0.134 0.000 0.960 381 R CB -0.147 30.219 30.300 0.110 0.000 0.856 381 R HN 0.442 nan 8.270 nan 0.000 0.436 382 R N 0.091 120.696 120.500 0.176 0.000 2.115 382 R HA -0.060 4.280 4.340 0.000 0.000 0.230 382 R C 2.378 178.778 176.300 0.165 0.000 1.111 382 R CA 1.065 57.279 56.100 0.190 0.000 0.976 382 R CB -0.211 30.264 30.300 0.291 0.000 0.870 382 R HN 0.277 nan 8.270 nan 0.000 0.445 383 L N 0.199 121.513 121.223 0.152 0.000 2.072 383 L HA -0.128 4.212 4.340 0.000 0.000 0.205 383 L C 2.493 179.522 176.870 0.265 0.000 1.079 383 L CA 1.286 56.215 54.840 0.148 0.000 0.752 383 L CB -0.233 41.943 42.059 0.195 0.000 0.906 383 L HN 0.160 nan 8.230 nan 0.000 0.436 384 R N -0.286 120.363 120.500 0.249 0.000 2.115 384 R HA -0.202 4.139 4.340 0.000 0.000 0.230 384 R C 2.098 178.526 176.300 0.213 0.000 1.111 384 R CA 1.293 57.547 56.100 0.256 0.000 0.976 384 R CB -0.187 30.229 30.300 0.193 0.000 0.870 384 R HN 0.407 nan 8.270 nan 0.000 0.445 385 E N 0.286 120.590 120.200 0.173 0.000 2.106 385 E HA -0.201 4.149 4.350 0.000 0.000 0.192 385 E C 1.628 178.295 176.600 0.113 0.000 0.984 385 E CA 0.901 57.377 56.400 0.127 0.000 0.806 385 E CB -0.064 29.709 29.700 0.121 0.000 0.750 385 E HN 0.239 nan 8.360 nan 0.000 0.458 386 F N 0.039 119.980 119.950 -0.015 0.000 2.146 386 F HA -0.192 4.335 4.527 0.000 0.000 0.298 386 F C 1.542 177.326 175.800 -0.026 0.000 1.096 386 F CA 1.401 59.350 58.000 -0.085 0.000 1.275 386 F CB -0.296 38.563 39.000 -0.236 0.000 1.008 386 F HN 0.059 nan 8.300 nan 0.000 0.480 387 Y N 0.378 120.709 120.300 0.051 0.000 2.395 387 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 387 Y C 2.638 178.510 175.900 -0.046 0.000 1.123 387 Y CA 1.212 59.307 58.100 -0.008 0.000 1.227 387 Y CB -0.942 37.543 38.460 0.042 0.000 1.012 387 Y HN 0.026 nan 8.280 nan 0.000 0.552 388 R N 0.840 121.406 120.500 0.110 0.000 2.168 388 R HA -0.235 4.105 4.340 0.000 0.000 0.242 388 R C -0.685 175.573 176.300 -0.071 0.000 1.123 388 R CA 2.649 58.778 56.100 0.049 0.000 0.928 388 R CB -1.539 28.784 30.300 0.039 0.000 0.873 388 R HN 0.213 nan 8.270 nan 0.000 0.434 389 P HA -0.172 nan 4.420 nan 0.000 0.215 389 P C 1.158 178.261 177.300 -0.328 0.000 1.153 389 P CA 1.594 64.487 63.100 -0.346 0.000 0.853 389 P CB -0.281 31.085 31.700 -0.558 0.000 0.788 390 F N 0.632 120.499 119.950 -0.139 0.000 2.186 390 F HA -0.090 4.437 4.527 0.000 0.000 0.299 390 F C 2.298 178.057 175.800 -0.067 0.000 1.090 390 F CA 1.091 59.029 58.000 -0.104 0.000 1.307 390 F CB -1.752 37.164 39.000 -0.140 0.000 1.019 390 F HN -0.095 nan 8.300 nan 0.000 0.489 391 N N 0.641 119.379 118.700 0.063 0.000 2.084 391 N HA -0.139 4.601 4.740 0.000 0.000 0.190 391 N C 2.048 177.204 175.510 -0.591 0.000 1.030 391 N CA 1.150 54.116 53.050 -0.139 0.000 0.849 391 N CB -0.772 37.697 38.487 -0.031 0.000 1.012 391 N HN 0.251 nan 8.380 nan 0.000 0.423 392 L N 0.981 122.000 121.223 -0.340 0.000 2.042 392 L HA -0.156 4.184 4.340 0.000 0.000 0.210 392 L C 2.138 178.970 176.870 -0.063 0.000 1.076 392 L CA 1.255 55.983 54.840 -0.187 0.000 0.749 392 L CB -0.326 41.711 42.059 -0.036 0.000 0.893 392 L HN 0.170 nan 8.230 nan 0.000 0.432 393 K N -0.693 119.700 120.400 -0.013 0.000 2.097 393 K HA -0.176 4.144 4.320 0.000 0.000 0.205 393 K C 2.074 178.741 176.600 0.113 0.000 1.050 393 K CA 1.276 57.599 56.287 0.059 0.000 0.938 393 K CB -0.221 32.334 32.500 0.092 0.000 0.718 393 K HN 0.093 nan 8.250 nan 0.000 0.442 394 F N 0.834 120.770 119.950 -0.022 0.000 2.186 394 F HA -0.208 4.319 4.527 0.000 0.000 0.299 394 F C 1.730 177.598 175.800 0.115 0.000 1.090 394 F CA 1.301 59.325 58.000 0.039 0.000 1.307 394 F CB -0.154 38.914 39.000 0.113 0.000 1.019 394 F HN -0.030 nan 8.300 nan 0.000 0.489 395 Y N 0.472 120.825 120.300 0.090 0.000 2.181 395 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 395 Y C 2.706 178.525 175.900 -0.134 0.000 1.146 395 Y CA 1.465 59.526 58.100 -0.066 0.000 1.164 395 Y CB -1.554 36.883 38.460 -0.039 0.000 0.982 395 Y HN 0.261 nan 8.280 nan 0.000 0.515 396 Q N -0.161 119.689 119.800 0.083 0.000 2.079 396 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 396 Q C 2.076 178.056 176.000 -0.033 0.000 0.974 396 Q CA 1.619 57.434 55.803 0.020 0.000 0.840 396 Q CB -0.190 28.566 28.738 0.031 0.000 0.898 396 Q HN 0.448 nan 8.270 nan 0.000 0.430 397 M N -0.035 119.525 119.600 -0.066 0.000 2.213 397 M HA -0.116 4.364 4.480 0.000 0.000 0.263 397 M C 1.959 178.146 176.300 -0.188 0.000 1.062 397 M CA 1.947 57.191 55.300 -0.094 0.000 1.105 397 M CB -0.063 32.494 32.600 -0.071 0.000 1.385 397 M HN 0.384 nan 8.290 nan 0.000 0.417 398 T N -3.826 110.513 114.554 -0.359 0.000 3.044 398 T HA 0.333 4.683 4.350 0.000 0.000 0.250 398 T C 1.396 176.023 174.700 -0.122 0.000 1.081 398 T CA 0.453 62.331 62.100 -0.370 0.000 1.040 398 T CB 0.164 68.586 68.868 -0.743 0.000 0.962 398 T HN 0.573 nan 8.240 nan 0.000 0.506 399 G N 1.059 109.806 108.800 -0.090 0.000 2.176 399 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 399 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 399 G C -0.139 174.734 174.900 -0.044 0.000 1.024 399 G CA 0.394 45.467 45.100 -0.045 0.000 0.755 399 G HN 1.031 nan 8.290 nan 0.000 0.507 400 H N -0.489 118.436 119.070 -0.241 0.000 3.026 400 H HA 0.529 5.085 4.556 0.000 0.000 0.352 400 H C -1.542 173.433 175.328 -0.589 0.000 1.090 400 H CA -0.681 55.102 56.048 -0.442 0.000 1.268 400 H CB 1.871 31.254 29.762 -0.632 0.000 1.816 400 H HN 0.029 nan 8.280 nan 0.000 0.518 401 D N 4.536 124.131 120.400 -1.341 0.000 2.380 401 D HA 0.041 4.681 4.640 0.000 0.000 0.230 401 D C 0.155 175.461 176.300 -1.656 0.000 1.154 401 D CA -0.151 52.950 54.000 -1.499 0.000 0.859 401 D CB 0.232 40.430 40.800 -1.004 0.000 1.045 401 D HN 0.491 nan 8.370 nan 0.000 0.495 402 F N 1.593 120.727 119.950 -1.360 0.000 2.802 402 F HA 0.147 4.674 4.527 0.000 0.000 0.300 402 F C 2.187 177.426 175.800 -0.936 0.000 1.168 402 F CA 0.524 57.934 58.000 -0.983 0.000 1.433 402 F CB 0.012 38.257 39.000 -1.257 0.000 1.115 402 F HN 0.652 nan 8.300 nan 0.000 0.582 403 G N -0.714 107.644 108.800 -0.736 0.000 2.179 403 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 403 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 403 G C 0.762 175.653 174.900 -0.015 0.000 1.010 403 G CA 0.307 45.210 45.100 -0.328 0.000 0.736 403 G HN 0.445 nan 8.290 nan 0.000 0.513 404 W N 0.076 121.527 121.300 0.252 0.000 3.047 404 W HA 0.267 4.927 4.660 0.000 0.000 0.250 404 W C 0.755 177.395 176.519 0.202 0.000 1.314 404 W CA 0.564 58.049 57.345 0.234 0.000 1.540 404 W CB 0.048 29.668 29.460 0.267 0.000 1.127 404 W HN 0.347 nan 8.180 nan 0.000 0.679 405 D N -0.628 120.001 120.400 0.382 0.000 2.623 405 D HA 0.360 5.000 4.640 0.000 0.000 0.252 405 D C 1.033 177.427 176.300 0.158 0.000 1.294 405 D CA 0.414 54.578 54.000 0.274 0.000 0.824 405 D CB 1.175 42.163 40.800 0.312 0.000 1.070 405 D HN 0.038 nan 8.370 nan 0.000 0.487 406 G N 0.000 108.867 108.800 0.112 0.000 5.446 406 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 406 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 406 G CA 0.000 45.131 45.100 0.051 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925