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_A DATA FIRST_RESID 136 DATA SEQUENCE PNSGTLALLL DEGSKQLPQA IIIGVKKGGT RALLEFLRVH PDVRAVGAEP DATA SEQUENCE HFFDRSYDKG LAWYRDLMPR TLDGQITMEK TPSYFVTREA PARISAMSKD DATA SEQUENCE TKLIVVVRDP VTRAISDYTQ TLSKRPDIPT FESLTFKNXX XGLIDTSWSA 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 31.690 31.700 -0.016 0.000 0.726 137 N N -1.425 117.268 118.700 -0.013 0.000 2.502 137 N HA 0.513 5.254 4.740 0.002 0.000 0.280 137 N C 1.006 176.510 175.510 -0.011 0.000 1.223 137 N CA -0.155 52.888 53.050 -0.011 0.000 0.966 137 N CB 0.599 39.080 38.487 -0.011 0.000 1.203 137 N HN 0.270 nan 8.380 nan 0.000 0.565 138 S N -0.067 115.627 115.700 -0.010 0.000 2.427 138 S HA -0.203 4.268 4.470 0.002 0.000 0.231 138 S C 1.895 176.489 174.600 -0.010 0.000 1.045 138 S CA 2.243 60.438 58.200 -0.009 0.000 1.154 138 S CB -1.549 61.646 63.200 -0.008 0.000 1.093 138 S HN 0.776 nan 8.310 nan 0.000 0.422 139 G N 0.139 108.933 108.800 -0.009 0.000 2.513 139 G HA2 -0.251 3.710 3.960 0.002 0.000 0.219 139 G HA3 -0.251 3.710 3.960 0.002 0.000 0.219 139 G C 1.561 176.455 174.900 -0.010 0.000 1.160 139 G CA 1.793 46.888 45.100 -0.009 0.000 0.767 139 G HN 0.608 nan 8.290 nan 0.000 0.571 140 T N 1.383 115.930 114.554 -0.011 0.000 2.652 140 T HA -0.080 4.271 4.350 0.002 0.000 0.267 140 T C 2.423 177.115 174.700 -0.013 0.000 1.039 140 T CA 1.221 63.314 62.100 -0.012 0.000 1.153 140 T CB -0.326 68.535 68.868 -0.013 0.000 0.863 140 T HN 0.187 nan 8.240 nan 0.000 0.428 141 L N 0.973 122.188 121.223 -0.014 0.000 1.951 141 L HA -0.228 4.113 4.340 0.002 0.000 0.222 141 L C 3.108 179.969 176.870 -0.015 0.000 1.078 141 L CA 1.693 56.524 54.840 -0.015 0.000 0.778 141 L CB -0.978 41.072 42.059 -0.014 0.000 0.893 141 L HN 0.261 nan 8.230 nan 0.000 0.436 142 A N -0.128 122.685 122.820 -0.013 0.000 1.915 142 A HA -0.304 4.017 4.320 0.002 0.000 0.220 142 A C 2.232 179.809 177.584 -0.012 0.000 1.198 142 A CA 2.323 54.353 52.037 -0.012 0.000 0.647 142 A CB -0.990 18.003 19.000 -0.010 0.000 0.825 142 A HN 0.390 nan 8.150 nan 0.000 0.456 143 L N -0.354 120.862 121.223 -0.012 0.000 1.997 143 L HA -0.209 4.132 4.340 0.002 0.000 0.216 143 L C 2.327 179.189 176.870 -0.014 0.000 1.074 143 L CA 2.160 56.993 54.840 -0.012 0.000 0.763 143 L CB -0.520 41.532 42.059 -0.011 0.000 0.890 143 L HN 0.451 nan 8.230 nan 0.000 0.434 144 L N -1.277 119.936 121.223 -0.016 0.000 2.275 144 L HA -0.166 4.175 4.340 0.002 0.000 0.215 144 L C 2.549 179.407 176.870 -0.020 0.000 1.119 144 L CA 0.879 55.708 54.840 -0.019 0.000 0.790 144 L CB -0.663 41.383 42.059 -0.022 0.000 0.919 144 L HN 0.442 nan 8.230 nan 0.000 0.443 145 L N -2.488 118.725 121.223 -0.018 0.000 2.492 145 L HA -0.045 4.297 4.340 0.002 0.000 0.223 145 L C 1.739 178.600 176.870 -0.015 0.000 1.132 145 L CA 1.697 56.526 54.840 -0.017 0.000 0.850 145 L CB -0.657 41.392 42.059 -0.016 0.000 0.966 145 L HN 0.202 nan 8.230 nan 0.000 0.454 146 D N -1.647 118.745 120.400 -0.014 0.000 2.514 146 D HA 0.021 4.662 4.640 0.002 0.000 0.249 146 D C 1.494 177.788 176.300 -0.011 0.000 1.036 146 D CA 0.956 54.949 54.000 -0.011 0.000 0.911 146 D CB 0.579 41.373 40.800 -0.010 0.000 1.145 146 D HN 0.730 nan 8.370 nan 0.000 0.495 147 E N 0.628 120.820 120.200 -0.012 0.000 2.490 147 E HA 0.216 4.567 4.350 0.002 0.000 0.209 147 E C 0.888 177.479 176.600 -0.014 0.000 0.971 147 E CA -0.207 56.186 56.400 -0.011 0.000 0.988 147 E CB 1.428 31.122 29.700 -0.010 0.000 1.029 147 E HN -0.029 nan 8.360 nan 0.000 0.496 148 G N 1.432 110.222 108.800 -0.017 0.000 2.372 148 G HA2 0.392 4.353 3.960 0.002 0.000 0.283 148 G HA3 0.392 4.353 3.960 0.002 0.000 0.283 148 G C -0.291 174.594 174.900 -0.025 0.000 1.177 148 G CA -0.190 44.897 45.100 -0.022 0.000 0.842 148 G HN 0.073 nan 8.290 nan 0.000 0.503 149 S N 0.966 116.649 115.700 -0.029 0.000 2.556 149 S HA 0.571 5.042 4.470 0.002 0.000 0.271 149 S C -0.885 173.689 174.600 -0.044 0.000 1.135 149 S CA -1.146 57.035 58.200 -0.033 0.000 0.858 149 S CB 2.048 65.233 63.200 -0.025 0.000 1.114 149 S HN 0.553 nan 8.310 nan 0.000 0.468 150 K N 1.489 121.857 120.400 -0.054 0.000 2.234 150 K HA 0.470 4.791 4.320 0.002 0.000 0.282 150 K C -0.385 176.175 176.600 -0.066 0.000 1.039 150 K CA -0.656 55.586 56.287 -0.075 0.000 0.928 150 K CB 0.636 33.077 32.500 -0.098 0.000 1.039 150 K HN 0.478 nan 8.250 nan 0.000 0.470 151 Q N 2.073 121.830 119.800 -0.072 0.000 2.348 151 Q HA 0.398 4.739 4.340 0.002 0.000 0.271 151 Q C -0.237 175.719 176.000 -0.074 0.000 1.067 151 Q CA -0.869 54.904 55.803 -0.050 0.000 0.839 151 Q CB 1.762 30.481 28.738 -0.031 0.000 1.354 151 Q HN 0.479 nan 8.270 nan 0.000 0.447 152 L N 2.275 123.482 121.223 -0.026 0.000 2.417 152 L HA 0.265 4.606 4.340 0.002 0.000 0.268 152 L C -1.997 174.885 176.870 0.019 0.000 1.158 152 L CA -1.751 53.084 54.840 -0.009 0.000 0.819 152 L CB 0.186 42.322 42.059 0.128 0.000 1.112 152 L HN 0.234 nan 8.230 nan 0.000 0.458 153 P HA -0.029 nan 4.420 nan 0.000 0.261 153 P C -0.548 176.819 177.300 0.112 0.000 1.183 153 P CA 0.199 63.340 63.100 0.070 0.000 0.761 153 P CB 0.538 32.331 31.700 0.154 0.000 0.785 154 Q N 2.267 122.102 119.800 0.059 0.000 2.354 154 Q HA 0.254 4.596 4.340 0.002 0.000 0.203 154 Q C 0.505 176.534 176.000 0.048 0.000 0.933 154 Q CA 0.682 56.516 55.803 0.051 0.000 0.901 154 Q CB 0.266 29.009 28.738 0.008 0.000 1.007 154 Q HN 0.518 nan 8.270 nan 0.000 0.495 155 A N 0.208 123.059 122.820 0.051 0.000 2.486 155 A HA 0.736 5.057 4.320 0.002 0.000 0.300 155 A C -1.272 176.361 177.584 0.080 0.000 1.048 155 A CA -0.604 51.464 52.037 0.052 0.000 0.696 155 A CB 1.285 20.299 19.000 0.025 0.000 1.278 155 A HN 0.163 nan 8.150 nan 0.000 0.405 156 I N 2.077 122.693 120.570 0.078 0.000 2.582 156 I HA 0.363 4.534 4.170 0.002 0.000 0.292 156 I C -0.849 175.275 176.117 0.012 0.000 1.066 156 I CA -0.467 60.896 61.300 0.106 0.000 1.053 156 I CB 2.216 40.355 38.000 0.231 0.000 1.241 156 I HN 0.534 nan 8.210 nan 0.000 0.421 157 I N 6.474 127.035 120.570 -0.015 0.000 2.291 157 I HA 0.186 4.357 4.170 0.002 0.000 0.292 157 I C 1.262 177.312 176.117 -0.111 0.000 1.064 157 I CA -0.069 61.169 61.300 -0.104 0.000 1.269 157 I CB 0.787 38.720 38.000 -0.112 0.000 1.418 157 I HN 0.596 nan 8.210 nan 0.000 0.485 158 I N 2.631 123.112 120.570 -0.148 0.000 3.728 158 I HA 0.528 4.699 4.170 0.002 0.000 0.307 158 I C 0.769 176.826 176.117 -0.100 0.000 1.276 158 I CA -0.034 61.228 61.300 -0.063 0.000 1.285 158 I CB 0.058 37.972 38.000 -0.142 0.000 1.038 158 I HN 0.576 nan 8.210 nan 0.000 0.445 159 G N 0.901 109.558 108.800 -0.238 0.000 2.320 159 G HA2 0.410 4.371 3.960 0.002 0.000 0.296 159 G HA3 0.410 4.371 3.960 0.002 0.000 0.296 159 G C -1.210 173.471 174.900 -0.364 0.000 1.306 159 G CA -0.075 44.868 45.100 -0.261 0.000 0.836 159 G HN 0.295 nan 8.290 nan 0.000 0.517 160 V N -1.853 117.843 119.914 -0.363 0.000 2.975 160 V HA 0.810 4.931 4.120 0.002 0.000 0.318 160 V C 0.597 176.612 176.094 -0.133 0.000 1.077 160 V CA -1.059 61.090 62.300 -0.252 0.000 1.000 160 V CB 1.664 33.314 31.823 -0.289 0.000 1.066 160 V HN 0.946 nan 8.190 nan 0.000 0.452 161 K N 1.892 122.258 120.400 -0.056 0.000 2.447 161 K HA 0.100 4.421 4.320 0.002 0.000 0.281 161 K C 0.102 176.669 176.600 -0.055 0.000 1.031 161 K CA 0.111 56.371 56.287 -0.046 0.000 1.019 161 K CB 0.084 32.575 32.500 -0.015 0.000 0.918 161 K HN 0.822 nan 8.250 nan 0.000 0.476 162 K N 1.379 121.744 120.400 -0.057 0.000 3.446 162 K HA -0.164 4.157 4.320 0.002 0.000 0.312 162 K C 0.828 177.397 176.600 -0.052 0.000 1.329 162 K CA 1.227 57.486 56.287 -0.047 0.000 0.935 162 K CB -2.126 30.351 32.500 -0.037 0.000 1.281 162 K HN 0.919 nan 8.250 nan 0.000 0.457 163 G N 0.084 108.833 108.800 -0.085 0.000 2.511 163 G HA2 0.261 4.222 3.960 0.002 0.000 0.217 163 G HA3 0.261 4.222 3.960 0.002 0.000 0.217 163 G C 0.930 175.793 174.900 -0.062 0.000 1.133 163 G CA 1.045 46.089 45.100 -0.095 0.000 0.792 163 G HN 1.013 nan 8.290 nan 0.000 0.539 164 G N -0.515 108.238 108.800 -0.078 0.000 2.245 164 G HA2 -0.110 3.851 3.960 0.002 0.000 0.116 164 G HA3 -0.110 3.851 3.960 0.002 0.000 0.116 164 G C 0.951 175.774 174.900 -0.127 0.000 1.054 164 G CA 0.859 45.910 45.100 -0.083 0.000 0.728 164 G HN 0.858 nan 8.290 nan 0.000 0.483 165 T N -1.532 112.942 114.554 -0.133 0.000 2.821 165 T HA -0.073 4.278 4.350 0.002 0.000 0.267 165 T C 2.169 176.775 174.700 -0.156 0.000 1.046 165 T CA 1.710 63.722 62.100 -0.146 0.000 1.139 165 T CB -0.003 68.778 68.868 -0.146 0.000 0.871 165 T HN 0.385 nan 8.240 nan 0.000 0.454 166 R N 2.299 122.706 120.500 -0.154 0.000 2.075 166 R HA 0.268 4.609 4.340 0.002 0.000 0.232 166 R C 2.576 178.726 176.300 -0.250 0.000 1.126 166 R CA 1.659 57.664 56.100 -0.157 0.000 0.963 166 R CB -1.313 28.913 30.300 -0.125 0.000 0.858 166 R HN 0.463 nan 8.270 nan 0.000 0.435 167 A N 0.860 123.476 122.820 -0.340 0.000 1.865 167 A HA -0.149 4.172 4.320 0.002 0.000 0.217 167 A C 2.093 179.134 177.584 -0.904 0.000 1.191 167 A CA 1.657 53.275 52.037 -0.698 0.000 0.623 167 A CB -0.943 17.733 19.000 -0.541 0.000 0.826 167 A HN 0.379 nan 8.150 nan 0.000 0.444 168 L N -0.771 120.193 121.223 -0.431 0.000 2.012 168 L HA -0.153 4.188 4.340 0.002 0.000 0.210 168 L C 2.277 179.076 176.870 -0.119 0.000 1.073 168 L CA 2.255 56.974 54.840 -0.200 0.000 0.748 168 L CB -0.684 41.319 42.059 -0.094 0.000 0.891 168 L HN 0.366 nan 8.230 nan 0.000 0.431 169 L N -0.451 120.691 121.223 -0.135 0.000 2.017 169 L HA -0.162 4.179 4.340 0.002 0.000 0.208 169 L C 2.466 179.318 176.870 -0.030 0.000 1.073 169 L CA 1.724 56.524 54.840 -0.067 0.000 0.745 169 L CB -0.874 41.140 42.059 -0.075 0.000 0.894 169 L HN 0.310 nan 8.230 nan 0.000 0.432 170 E N -0.489 119.662 120.200 -0.080 0.000 2.077 170 E HA -0.200 4.151 4.350 0.002 0.000 0.193 170 E C 2.210 178.943 176.600 0.220 0.000 0.989 170 E CA 1.254 57.673 56.400 0.031 0.000 0.800 170 E CB -0.462 29.256 29.700 0.030 0.000 0.746 170 E HN 0.441 nan 8.360 nan 0.000 0.452 171 F N 0.433 120.456 119.950 0.122 0.000 2.146 171 F HA -0.099 4.429 4.527 0.002 0.000 0.298 171 F C 2.334 178.183 175.800 0.081 0.000 1.096 171 F CA 0.280 58.375 58.000 0.158 0.000 1.275 171 F CB -1.170 38.006 39.000 0.294 0.000 1.008 171 F HN 0.040 nan 8.300 nan 0.000 0.480 172 L N 0.510 121.887 121.223 0.256 0.000 2.131 172 L HA -0.121 4.220 4.340 0.002 0.000 0.210 172 L C 2.312 179.246 176.870 0.107 0.000 1.092 172 L CA 1.499 56.427 54.840 0.147 0.000 0.759 172 L CB -0.691 41.419 42.059 0.084 0.000 0.903 172 L HN 0.012 nan 8.230 nan 0.000 0.435 173 R N -1.668 118.886 120.500 0.089 0.000 2.293 173 R HA -0.085 4.256 4.340 0.002 0.000 0.219 173 R C 1.996 178.327 176.300 0.053 0.000 1.091 173 R CA 0.788 56.922 56.100 0.056 0.000 1.004 173 R CB -0.362 29.958 30.300 0.033 0.000 0.865 173 R HN 0.253 nan 8.270 nan 0.000 0.469 174 V N 0.193 120.137 119.914 0.051 0.000 2.548 174 V HA -0.155 3.967 4.120 0.002 0.000 0.249 174 V C 1.305 177.388 176.094 -0.019 0.000 1.055 174 V CA 0.935 63.227 62.300 -0.014 0.000 1.065 174 V CB -0.632 31.115 31.823 -0.126 0.000 0.681 174 V HN 0.370 nan 8.190 nan 0.000 0.462 175 H N 2.526 121.554 119.070 -0.069 0.000 2.964 175 H HA 0.031 4.589 4.556 0.002 0.000 0.328 175 H C -1.306 174.005 175.328 -0.029 0.000 1.030 175 H CA -1.363 54.652 56.048 -0.054 0.000 1.445 175 H CB 1.666 31.407 29.762 -0.035 0.000 1.449 175 H HN 0.115 nan 8.280 nan 0.000 0.581 176 P HA -0.102 nan 4.420 nan 0.000 0.220 176 P C 0.263 177.658 177.300 0.158 0.000 1.148 176 P CA 0.937 64.073 63.100 0.059 0.000 0.803 176 P CB 0.519 32.202 31.700 -0.030 0.000 0.782 177 D N -0.161 120.468 120.400 0.380 0.000 2.395 177 D HA 0.168 4.809 4.640 0.002 0.000 0.226 177 D C -0.122 176.200 176.300 0.037 0.000 1.146 177 D CA 0.071 54.171 54.000 0.166 0.000 0.830 177 D CB 0.521 41.403 40.800 0.137 0.000 0.958 177 D HN 0.037 nan 8.370 nan 0.000 0.501 178 V N 1.191 121.140 119.914 0.058 0.000 2.638 178 V HA 0.451 4.573 4.120 0.002 0.000 0.306 178 V C -0.100 175.997 176.094 0.005 0.000 1.052 178 V CA -0.828 61.471 62.300 -0.001 0.000 0.885 178 V CB 2.697 34.515 31.823 -0.008 0.000 0.999 178 V HN -0.105 nan 8.190 nan 0.000 0.424 179 R N 2.759 123.249 120.500 -0.017 0.000 2.628 179 R HA 0.910 5.251 4.340 0.002 0.000 0.288 179 R C -0.742 175.535 176.300 -0.038 0.000 0.980 179 R CA -0.526 55.559 56.100 -0.026 0.000 0.891 179 R CB 2.279 32.558 30.300 -0.035 0.000 1.188 179 R HN 0.853 nan 8.270 nan 0.000 0.450 180 A N 1.752 124.547 122.820 -0.042 0.000 2.539 180 A HA 0.571 4.893 4.320 0.002 0.000 0.296 180 A C -0.709 176.837 177.584 -0.063 0.000 1.073 180 A CA -0.666 51.342 52.037 -0.049 0.000 0.700 180 A CB 1.632 20.612 19.000 -0.033 0.000 1.296 180 A HN 0.328 nan 8.150 nan 0.000 0.405 181 V N 1.945 121.814 119.914 -0.076 0.000 2.655 181 V HA 0.291 4.412 4.120 0.002 0.000 0.300 181 V C 1.761 177.821 176.094 -0.057 0.000 1.044 181 V CA 1.116 63.365 62.300 -0.085 0.000 1.095 181 V CB 0.950 32.712 31.823 -0.101 0.000 0.952 181 V HN 1.208 nan 8.190 nan 0.000 0.485 182 G N 3.497 112.265 108.800 -0.053 0.000 2.414 182 G HA2 0.051 4.012 3.960 0.002 0.000 0.215 182 G HA3 0.051 4.012 3.960 0.002 0.000 0.215 182 G C 0.732 175.617 174.900 -0.025 0.000 1.188 182 G CA 0.782 45.859 45.100 -0.038 0.000 0.783 182 G HN 0.955 nan 8.290 nan 0.000 0.537 183 A N -0.215 122.596 122.820 -0.014 0.000 2.246 183 A HA 0.593 4.914 4.320 0.002 0.000 0.291 183 A C -0.151 177.443 177.584 0.017 0.000 1.103 183 A CA -0.498 51.546 52.037 0.013 0.000 0.844 183 A CB 0.490 19.512 19.000 0.038 0.000 1.136 183 A HN 0.332 nan 8.150 nan 0.000 0.500 184 E N 0.751 120.976 120.200 0.043 0.000 2.129 184 E HA 0.168 4.519 4.350 0.002 0.000 0.283 184 E C -1.750 174.918 176.600 0.113 0.000 1.080 184 E CA -1.517 54.880 56.400 -0.005 0.000 0.867 184 E CB 0.702 30.377 29.700 -0.042 0.000 1.056 184 E HN 0.360 nan 8.360 nan 0.000 0.404 185 P HA -0.180 nan 4.420 nan 0.000 0.215 185 P C -0.378 177.207 177.300 0.475 0.000 1.153 185 P CA 0.903 64.187 63.100 0.307 0.000 0.853 185 P CB 0.233 32.175 31.700 0.404 0.000 0.788 186 H N -4.424 114.844 119.070 0.330 0.000 2.791 186 H HA -0.189 4.368 4.556 0.002 0.000 0.302 186 H C 0.854 176.456 175.328 0.456 0.000 1.198 186 H CA 0.572 56.840 56.048 0.368 0.000 1.145 186 H CB -1.758 28.138 29.762 0.223 0.000 1.385 186 H HN 0.209 nan 8.280 nan 0.000 0.409 187 F N -0.025 120.156 119.950 0.386 0.000 2.149 187 F HA -0.019 4.509 4.527 0.002 0.000 0.294 187 F C 1.789 177.509 175.800 -0.134 0.000 1.095 187 F CA 1.088 59.114 58.000 0.043 0.000 1.276 187 F CB -0.421 38.321 39.000 -0.430 0.000 1.023 187 F HN 0.047 nan 8.300 nan 0.000 0.480 188 F N 1.034 120.868 119.950 -0.194 0.000 2.748 188 F HA -0.003 4.525 4.527 0.002 0.000 0.299 188 F C 2.067 177.650 175.800 -0.361 0.000 1.154 188 F CA 0.905 58.558 58.000 -0.579 0.000 1.446 188 F CB -0.546 37.922 39.000 -0.886 0.000 1.112 188 F HN 0.207 nan 8.300 nan 0.000 0.584 189 D N -0.968 119.510 120.400 0.129 0.000 2.766 189 D HA 0.039 4.680 4.640 0.002 0.000 0.284 189 D C 1.918 178.281 176.300 0.104 0.000 1.050 189 D CA 0.422 54.514 54.000 0.153 0.000 0.945 189 D CB -0.319 40.697 40.800 0.360 0.000 1.272 189 D HN 0.191 nan 8.370 nan 0.000 0.482 190 R N 0.228 120.824 120.500 0.160 0.000 2.164 190 R HA 0.301 4.642 4.340 0.002 0.000 0.198 190 R C 1.024 177.342 176.300 0.029 0.000 1.028 190 R CA 0.426 56.577 56.100 0.085 0.000 1.083 190 R CB 0.426 30.779 30.300 0.090 0.000 1.026 190 R HN -0.071 nan 8.270 nan 0.000 0.514 191 S N 0.664 116.396 115.700 0.053 0.000 2.537 191 S HA 0.085 4.556 4.470 0.002 0.000 0.246 191 S C 0.182 174.720 174.600 -0.104 0.000 1.036 191 S CA -0.437 57.734 58.200 -0.047 0.000 1.041 191 S CB -0.007 63.145 63.200 -0.079 0.000 0.799 191 S HN 0.248 nan 8.310 nan 0.000 0.456 192 Y N 2.906 122.966 120.300 -0.400 0.000 2.333 192 Y HA -0.120 4.431 4.550 0.002 0.000 0.290 192 Y C 1.266 176.998 175.900 -0.280 0.000 1.144 192 Y CA 1.105 58.807 58.100 -0.663 0.000 1.228 192 Y CB -0.088 38.062 38.460 -0.517 0.000 0.985 192 Y HN 0.250 nan 8.280 nan 0.000 0.542 193 D N -0.086 120.222 120.400 -0.153 0.000 2.390 193 D HA -0.092 4.549 4.640 0.002 0.000 0.235 193 D C 1.279 177.473 176.300 -0.176 0.000 1.040 193 D CA 0.783 54.689 54.000 -0.156 0.000 0.923 193 D CB -0.062 40.675 40.800 -0.105 0.000 0.886 193 D HN 0.471 nan 8.370 nan 0.000 0.532 194 K N -0.125 120.170 120.400 -0.174 0.000 2.353 194 K HA 0.278 4.599 4.320 0.002 0.000 0.195 194 K C 0.880 177.501 176.600 0.035 0.000 1.031 194 K CA 0.125 56.281 56.287 -0.217 0.000 1.079 194 K CB 1.103 33.151 32.500 -0.754 0.000 0.857 194 K HN 0.071 nan 8.250 nan 0.000 0.535 195 G N 1.358 110.220 108.800 0.102 0.000 2.716 195 G HA2 -0.229 3.732 3.960 0.002 0.000 0.686 195 G HA3 -0.229 3.732 3.960 0.002 0.000 0.686 195 G C -0.009 175.039 174.900 0.247 0.000 1.337 195 G CA -0.768 44.407 45.100 0.125 0.000 0.829 195 G HN 0.074 nan 8.290 nan 0.000 0.599 196 L N 1.674 123.012 121.223 0.191 0.000 2.275 196 L HA 0.259 4.600 4.340 0.002 0.000 0.215 196 L C 3.015 179.934 176.870 0.081 0.000 1.119 196 L CA 3.218 58.148 54.840 0.150 0.000 0.790 196 L CB -0.754 41.423 42.059 0.197 0.000 0.919 196 L HN 1.263 nan 8.230 nan 0.000 0.443 197 A N -1.789 121.088 122.820 0.094 0.000 1.929 197 A HA -0.242 4.079 4.320 0.002 0.000 0.216 197 A C 2.102 179.726 177.584 0.066 0.000 1.176 197 A CA 1.220 53.296 52.037 0.065 0.000 0.628 197 A CB -1.162 17.880 19.000 0.070 0.000 0.816 197 A HN 0.662 nan 8.150 nan 0.000 0.444 198 W N -0.917 120.341 121.300 -0.071 0.000 2.402 198 W HA -0.163 4.498 4.660 0.002 0.000 0.286 198 W C 1.847 178.284 176.519 -0.137 0.000 1.221 198 W CA 1.699 58.998 57.345 -0.076 0.000 1.257 198 W CB -0.317 29.122 29.460 -0.035 0.000 1.120 198 W HN 0.432 nan 8.180 nan 0.000 0.551 199 Y N 1.287 121.366 120.300 -0.368 0.000 2.163 199 Y HA -0.132 4.419 4.550 0.002 0.000 0.288 199 Y C 2.791 178.403 175.900 -0.480 0.000 1.136 199 Y CA 2.496 60.164 58.100 -0.721 0.000 1.147 199 Y CB -1.006 36.736 38.460 -1.196 0.000 0.987 199 Y HN -0.071 nan 8.280 nan 0.000 0.509 200 R N 0.118 120.448 120.500 -0.283 0.000 2.081 200 R HA -0.203 4.138 4.340 0.002 0.000 0.235 200 R C 1.814 177.942 176.300 -0.285 0.000 1.131 200 R CA 2.032 57.968 56.100 -0.273 0.000 0.960 200 R CB -0.605 29.623 30.300 -0.118 0.000 0.856 200 R HN 0.396 nan 8.270 nan 0.000 0.436 201 D N 0.081 120.319 120.400 -0.272 0.000 2.264 201 D HA -0.123 4.518 4.640 0.002 0.000 0.208 201 D C 1.818 177.920 176.300 -0.330 0.000 0.966 201 D CA 0.540 54.389 54.000 -0.252 0.000 0.864 201 D CB 0.052 40.727 40.800 -0.209 0.000 0.933 201 D HN 0.256 nan 8.370 nan 0.000 0.499 202 L N -0.330 120.606 121.223 -0.479 0.000 2.313 202 L HA 0.050 4.391 4.340 0.002 0.000 0.214 202 L C 0.507 177.162 176.870 -0.360 0.000 1.119 202 L CA 0.172 54.721 54.840 -0.485 0.000 0.809 202 L CB -0.050 41.605 42.059 -0.674 0.000 0.933 202 L HN 0.098 nan 8.230 nan 0.000 0.449 203 M N 1.206 120.586 119.600 -0.367 0.000 2.243 203 M HA 0.200 4.681 4.480 0.002 0.000 0.341 203 M C -2.094 174.091 176.300 -0.192 0.000 1.130 203 M CA -2.152 52.977 55.300 -0.285 0.000 1.162 203 M CB -0.233 32.191 32.600 -0.293 0.000 1.497 203 M HN -0.167 nan 8.290 nan 0.000 0.456 204 P HA 0.250 nan 4.420 nan 0.000 0.276 204 P C -0.587 176.658 177.300 -0.091 0.000 1.244 204 P CA -0.388 62.647 63.100 -0.107 0.000 0.801 204 P CB 0.776 32.424 31.700 -0.087 0.000 1.006 205 R N 0.457 120.913 120.500 -0.073 0.000 2.543 205 R HA 0.352 4.693 4.340 0.002 0.000 0.277 205 R C 0.462 176.733 176.300 -0.048 0.000 1.074 205 R CA 0.449 56.513 56.100 -0.059 0.000 1.076 205 R CB 0.266 30.537 30.300 -0.049 0.000 0.993 205 R HN 0.587 nan 8.270 nan 0.000 0.459 206 T N 0.042 114.571 114.554 -0.042 0.000 2.906 206 T HA 0.493 4.844 4.350 0.002 0.000 0.295 206 T C -0.091 174.595 174.700 -0.023 0.000 1.061 206 T CA -0.971 61.110 62.100 -0.031 0.000 1.000 206 T CB 1.255 70.104 68.868 -0.033 0.000 1.103 206 T HN 0.247 nan 8.240 nan 0.000 0.486 207 L N 1.461 122.674 121.223 -0.016 0.000 2.379 207 L HA 0.418 4.760 4.340 0.002 0.000 0.269 207 L C 0.037 176.902 176.870 -0.009 0.000 1.084 207 L CA -1.223 53.610 54.840 -0.011 0.000 0.802 207 L CB 0.664 42.719 42.059 -0.007 0.000 1.175 207 L HN 0.700 nan 8.230 nan 0.000 0.448 208 D N 1.961 122.356 120.400 -0.007 0.000 2.531 208 D HA 0.156 4.797 4.640 0.002 0.000 0.239 208 D C 0.997 177.296 176.300 -0.002 0.000 1.144 208 D CA 1.366 55.362 54.000 -0.005 0.000 0.869 208 D CB 1.032 41.829 40.800 -0.004 0.000 1.160 208 D HN 0.854 nan 8.370 nan 0.000 0.484 209 G N 2.524 111.322 108.800 -0.004 0.000 2.259 209 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 209 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 209 G C 0.223 175.122 174.900 -0.003 0.000 1.001 209 G CA -0.445 44.655 45.100 -0.000 0.000 0.627 209 G HN 0.520 nan 8.290 nan 0.000 0.501 210 Q N 0.458 120.255 119.800 -0.005 0.000 2.261 210 Q HA 0.636 4.977 4.340 0.002 0.000 0.252 210 Q C 0.161 176.146 176.000 -0.025 0.000 0.915 210 Q CA -0.249 55.549 55.803 -0.009 0.000 0.915 210 Q CB 1.725 30.460 28.738 -0.005 0.000 1.204 210 Q HN 0.475 nan 8.270 nan 0.000 0.421 211 I N 1.470 122.017 120.570 -0.039 0.000 2.440 211 I HA 0.181 4.352 4.170 0.002 0.000 0.294 211 I C 0.083 176.176 176.117 -0.038 0.000 0.995 211 I CA -0.239 61.034 61.300 -0.045 0.000 1.306 211 I CB 1.558 39.518 38.000 -0.067 0.000 1.407 211 I HN 0.484 nan 8.210 nan 0.000 0.501 212 T N 7.347 121.880 114.554 -0.035 0.000 2.794 212 T HA 0.644 4.995 4.350 0.002 0.000 0.280 212 T C -0.211 174.472 174.700 -0.029 0.000 0.987 212 T CA -0.451 61.623 62.100 -0.044 0.000 0.993 212 T CB 1.014 69.846 68.868 -0.060 0.000 0.939 212 T HN 0.406 nan 8.240 nan 0.000 0.449 213 M N 2.503 122.084 119.600 -0.032 0.000 2.631 213 M HA 0.607 5.088 4.480 0.002 0.000 0.288 213 M C -0.994 175.300 176.300 -0.010 0.000 1.260 213 M CA -0.981 54.316 55.300 -0.005 0.000 0.842 213 M CB 2.858 35.455 32.600 -0.005 0.000 1.743 213 M HN 0.725 nan 8.290 nan 0.000 0.461 214 E N 0.481 120.700 120.200 0.032 0.000 2.423 214 E HA 0.693 5.044 4.350 0.002 0.000 0.280 214 E C -1.817 174.799 176.600 0.027 0.000 1.030 214 E CA -1.216 55.203 56.400 0.033 0.000 0.812 214 E CB 1.752 31.509 29.700 0.095 0.000 1.313 214 E HN 0.478 nan 8.360 nan 0.000 0.456 215 K N -0.153 120.223 120.400 -0.041 0.000 2.482 215 K HA 0.732 5.053 4.320 0.002 0.000 0.251 215 K C -1.459 174.978 176.600 -0.272 0.000 0.936 215 K CA -0.509 55.702 56.287 -0.126 0.000 0.791 215 K CB 2.156 34.584 32.500 -0.119 0.000 1.213 215 K HN 0.437 nan 8.250 nan 0.000 0.428 216 T N 4.816 119.069 114.554 -0.500 0.000 3.078 216 T HA 0.266 4.617 4.350 0.002 0.000 0.328 216 T C -2.332 172.008 174.700 -0.601 0.000 0.987 216 T CA -1.329 60.284 62.100 -0.813 0.000 1.049 216 T CB 1.624 69.531 68.868 -1.602 0.000 1.011 216 T HN 0.396 nan 8.240 nan 0.000 0.463 217 P HA -0.129 nan 4.420 nan 0.000 0.219 217 P C 1.637 178.913 177.300 -0.040 0.000 1.146 217 P CA 0.843 63.849 63.100 -0.156 0.000 0.808 217 P CB 0.142 31.780 31.700 -0.104 0.000 0.779 218 S N -2.762 112.927 115.700 -0.018 0.000 2.489 218 S HA -0.113 4.358 4.470 0.002 0.000 0.228 218 S C 1.906 176.684 174.600 0.296 0.000 0.995 218 S CA 0.277 58.562 58.200 0.142 0.000 0.934 218 S CB -1.611 61.721 63.200 0.219 0.000 0.771 218 S HN 0.237 nan 8.310 nan 0.000 0.522 219 Y N 0.432 120.834 120.300 0.169 0.000 2.114 219 Y HA -0.231 4.321 4.550 0.002 0.000 0.282 219 Y C 2.305 178.476 175.900 0.451 0.000 1.165 219 Y CA 1.140 59.406 58.100 0.277 0.000 1.148 219 Y CB -0.493 38.126 38.460 0.264 0.000 0.972 219 Y HN 0.333 nan 8.280 nan 0.000 0.504 220 F N 0.878 121.026 119.950 0.330 0.000 2.147 220 F HA -0.239 4.289 4.527 0.002 0.000 0.301 220 F C 1.933 177.965 175.800 0.387 0.000 1.084 220 F CA 1.706 59.876 58.000 0.283 0.000 1.268 220 F CB -0.448 38.540 39.000 -0.020 0.000 1.009 220 F HN -0.096 nan 8.300 nan 0.000 0.486 221 V N -2.915 117.070 119.914 0.118 0.000 3.271 221 V HA 0.294 4.415 4.120 0.002 0.000 0.327 221 V C 0.277 176.364 176.094 -0.012 0.000 1.389 221 V CA 0.123 62.337 62.300 -0.144 0.000 1.156 221 V CB -0.885 30.781 31.823 -0.261 0.000 1.103 221 V HN 0.105 nan 8.190 nan 0.000 0.453 222 T N 2.033 116.635 114.554 0.081 0.000 2.727 222 T HA 0.475 4.827 4.350 0.002 0.000 0.298 222 T C 1.604 176.226 174.700 -0.131 0.000 0.942 222 T CA 0.463 62.572 62.100 0.015 0.000 0.997 222 T CB 1.408 70.332 68.868 0.094 0.000 0.917 222 T HN 0.641 nan 8.240 nan 0.000 0.487 223 R N 3.293 123.688 120.500 -0.175 0.000 2.140 223 R HA -0.185 4.156 4.340 0.002 0.000 0.250 223 R C 1.778 177.876 176.300 -0.337 0.000 1.150 223 R CA 2.165 58.095 56.100 -0.283 0.000 0.966 223 R CB -1.223 28.940 30.300 -0.229 0.000 0.869 223 R HN 0.733 nan 8.270 nan 0.000 0.445 224 E N -0.222 119.802 120.200 -0.293 0.000 2.478 224 E HA 0.343 4.694 4.350 0.002 0.000 0.194 224 E C 2.189 178.516 176.600 -0.456 0.000 1.045 224 E CA 0.628 56.817 56.400 -0.352 0.000 0.868 224 E CB 0.133 29.651 29.700 -0.303 0.000 0.885 224 E HN 0.647 nan 8.360 nan 0.000 0.505 225 A N 1.998 124.557 122.820 -0.434 0.000 1.883 225 A HA -0.104 4.217 4.320 0.002 0.000 0.217 225 A C -0.271 176.906 177.584 -0.679 0.000 1.186 225 A CA 1.261 53.015 52.037 -0.471 0.000 0.624 225 A CB -1.474 17.417 19.000 -0.182 0.000 0.822 225 A HN 0.162 nan 8.150 nan 0.000 0.444 226 P HA -0.184 nan 4.420 nan 0.000 0.215 226 P C 1.791 178.669 177.300 -0.702 0.000 1.157 226 P CA 2.202 64.694 63.100 -1.013 0.000 0.874 226 P CB -0.142 30.876 31.700 -1.136 0.000 0.790 227 A N -0.386 121.866 122.820 -0.947 0.000 1.902 227 A HA -0.209 4.113 4.320 0.002 0.000 0.217 227 A C 2.250 179.599 177.584 -0.391 0.000 1.181 227 A CA 1.585 53.171 52.037 -0.751 0.000 0.623 227 A CB -1.059 17.608 19.000 -0.555 0.000 0.818 227 A HN 0.060 nan 8.150 nan 0.000 0.443 228 R N -0.494 119.752 120.500 -0.423 0.000 2.066 228 R HA -0.004 4.337 4.340 0.002 0.000 0.232 228 R C 2.022 178.169 176.300 -0.256 0.000 1.131 228 R CA 1.587 57.492 56.100 -0.325 0.000 0.955 228 R CB -0.477 29.467 30.300 -0.593 0.000 0.851 228 R HN 0.555 nan 8.270 nan 0.000 0.432 229 I N 0.053 120.305 120.570 -0.529 0.000 2.226 229 I HA -0.283 3.888 4.170 0.002 0.000 0.245 229 I C 2.577 178.719 176.117 0.042 0.000 1.100 229 I CA 1.134 62.145 61.300 -0.482 0.000 1.374 229 I CB -0.369 37.382 38.000 -0.415 0.000 1.057 229 I HN 0.179 nan 8.210 nan 0.000 0.413 230 S N 0.605 116.354 115.700 0.081 0.000 2.370 230 S HA -0.205 4.266 4.470 0.002 0.000 0.226 230 S C 2.210 176.804 174.600 -0.010 0.000 1.033 230 S CA 1.495 59.652 58.200 -0.072 0.000 1.011 230 S CB -0.212 62.752 63.200 -0.392 0.000 0.852 230 S HN 0.489 nan 8.310 nan 0.000 0.457 231 A N 1.359 124.180 122.820 0.002 0.000 1.933 231 A HA -0.084 4.237 4.320 0.002 0.000 0.218 231 A C 2.220 179.883 177.584 0.132 0.000 1.175 231 A CA 1.799 53.873 52.037 0.062 0.000 0.628 231 A CB -0.689 18.362 19.000 0.085 0.000 0.814 231 A HN 0.701 nan 8.150 nan 0.000 0.444 232 M N -1.585 118.131 119.600 0.193 0.000 2.099 232 M HA -0.040 4.441 4.480 0.002 0.000 0.262 232 M C 0.440 176.857 176.300 0.196 0.000 1.067 232 M CA 1.829 57.287 55.300 0.263 0.000 1.124 232 M CB 0.150 32.993 32.600 0.405 0.000 1.353 232 M HN 0.368 nan 8.290 nan 0.000 0.410 233 S N -0.855 114.951 115.700 0.178 0.000 2.582 233 S HA 0.244 4.715 4.470 0.002 0.000 0.287 233 S C -0.201 174.497 174.600 0.163 0.000 1.146 233 S CA -0.814 57.477 58.200 0.152 0.000 0.941 233 S CB 1.156 64.455 63.200 0.164 0.000 1.115 233 S HN 0.391 nan 8.310 nan 0.000 0.458 234 K N 1.813 122.266 120.400 0.088 0.000 2.365 234 K HA 0.024 4.345 4.320 0.002 0.000 0.199 234 K C 0.232 176.933 176.600 0.169 0.000 1.045 234 K CA 0.822 57.128 56.287 0.032 0.000 0.962 234 K CB 0.032 32.511 32.500 -0.036 0.000 0.759 234 K HN 0.553 nan 8.250 nan 0.000 0.469 235 D N 0.820 121.320 120.400 0.166 0.000 2.340 235 D HA -0.018 4.623 4.640 0.002 0.000 0.220 235 D C -0.048 176.361 176.300 0.182 0.000 1.039 235 D CA 0.409 54.503 54.000 0.157 0.000 0.866 235 D CB 0.199 41.054 40.800 0.091 0.000 0.913 235 D HN 0.004 nan 8.370 nan 0.000 0.523 236 T N 1.806 116.521 114.554 0.269 0.000 2.902 236 T HA 0.036 4.387 4.350 0.002 0.000 0.301 236 T C 0.652 175.428 174.700 0.127 0.000 1.012 236 T CA 0.215 62.436 62.100 0.202 0.000 1.151 236 T CB 1.080 70.090 68.868 0.237 0.000 0.946 236 T HN -0.076 nan 8.240 nan 0.000 0.542 237 K N 2.902 123.333 120.400 0.052 0.000 2.205 237 K HA 0.480 4.801 4.320 0.002 0.000 0.279 237 K C -0.439 176.190 176.600 0.047 0.000 1.027 237 K CA -0.450 55.869 56.287 0.054 0.000 0.932 237 K CB 0.763 33.208 32.500 -0.092 0.000 1.032 237 K HN 0.454 nan 8.250 nan 0.000 0.466 238 L N 4.565 125.801 121.223 0.022 0.000 2.362 238 L HA 0.556 4.897 4.340 0.002 0.000 0.275 238 L C -0.469 176.239 176.870 -0.270 0.000 0.998 238 L CA -0.803 53.920 54.840 -0.195 0.000 0.820 238 L CB 1.320 43.107 42.059 -0.453 0.000 1.270 238 L HN 0.464 nan 8.230 nan 0.000 0.415 239 I N 3.191 123.585 120.570 -0.294 0.000 2.433 239 I HA 0.522 4.693 4.170 0.002 0.000 0.292 239 I C -0.769 175.069 176.117 -0.465 0.000 1.001 239 I CA -0.901 60.156 61.300 -0.405 0.000 1.119 239 I CB 2.429 40.295 38.000 -0.222 0.000 1.289 239 I HN 0.213 nan 8.210 nan 0.000 0.438 240 V N 6.620 126.181 119.914 -0.588 0.000 2.483 240 V HA 0.306 4.427 4.120 0.002 0.000 0.297 240 V C -0.179 175.682 176.094 -0.388 0.000 1.027 240 V CA -0.738 61.227 62.300 -0.558 0.000 0.855 240 V CB 2.025 33.416 31.823 -0.721 0.000 0.995 240 V HN 0.389 nan 8.190 nan 0.000 0.424 241 V N 6.140 125.855 119.914 -0.331 0.000 2.353 241 V HA 0.355 4.476 4.120 0.002 0.000 0.264 241 V C 0.247 176.168 176.094 -0.289 0.000 1.049 241 V CA -0.382 61.786 62.300 -0.220 0.000 0.896 241 V CB 1.260 32.987 31.823 -0.160 0.000 1.025 241 V HN 0.730 nan 8.190 nan 0.000 0.475 242 V N 3.321 123.073 119.914 -0.271 0.000 2.837 242 V HA 0.801 4.922 4.120 0.002 0.000 0.310 242 V C -0.179 175.861 176.094 -0.089 0.000 1.059 242 V CA -0.881 61.172 62.300 -0.411 0.000 1.004 242 V CB 1.699 33.178 31.823 -0.573 0.000 1.045 242 V HN 0.908 nan 8.190 nan 0.000 0.465 243 R N 0.960 121.364 120.500 -0.161 0.000 2.774 243 R HA 0.318 4.659 4.340 0.002 0.000 0.272 243 R C -1.034 174.813 176.300 -0.756 0.000 1.000 243 R CA -0.689 55.322 56.100 -0.147 0.000 0.906 243 R CB 1.837 32.077 30.300 -0.101 0.000 1.227 243 R HN 0.966 nan 8.270 nan 0.000 0.468 244 D N 3.440 123.264 120.400 -0.961 0.000 2.581 244 D HA -0.035 4.606 4.640 0.002 0.000 0.238 244 D C -1.610 174.158 176.300 -0.887 0.000 1.145 244 D CA -1.011 52.160 54.000 -1.381 0.000 0.866 244 D CB 1.340 41.840 40.800 -0.499 0.000 1.151 244 D HN 0.296 nan 8.370 nan 0.000 0.500 245 P HA -0.171 nan 4.420 nan 0.000 0.217 245 P C 1.511 178.373 177.300 -0.731 0.000 1.148 245 P CA 0.577 63.016 63.100 -1.102 0.000 0.828 245 P CB 0.330 30.896 31.700 -1.889 0.000 0.783 246 V N -0.232 119.406 119.914 -0.461 0.000 2.283 246 V HA -0.220 3.901 4.120 0.002 0.000 0.243 246 V C 2.597 178.613 176.094 -0.129 0.000 1.039 246 V CA 2.644 64.871 62.300 -0.121 0.000 1.016 246 V CB -2.025 29.808 31.823 0.018 0.000 0.650 246 V HN 0.274 nan 8.190 nan 0.000 0.449 247 T N -1.291 113.181 114.554 -0.137 0.000 2.915 247 T HA -0.234 4.117 4.350 0.002 0.000 0.269 247 T C 1.976 176.631 174.700 -0.075 0.000 1.071 247 T CA 1.353 63.420 62.100 -0.055 0.000 1.132 247 T CB -0.349 68.530 68.868 0.018 0.000 0.878 247 T HN 0.355 nan 8.240 nan 0.000 0.479 248 R N 1.139 121.547 120.500 -0.153 0.000 2.075 248 R HA 0.093 4.434 4.340 0.002 0.000 0.232 248 R C 2.716 178.937 176.300 -0.132 0.000 1.126 248 R CA 1.324 57.345 56.100 -0.132 0.000 0.963 248 R CB -0.811 29.389 30.300 -0.168 0.000 0.858 248 R HN 0.509 nan 8.270 nan 0.000 0.435 249 A N 1.305 124.041 122.820 -0.141 0.000 1.877 249 A HA -0.139 4.183 4.320 0.002 0.000 0.216 249 A C 2.200 179.775 177.584 -0.015 0.000 1.186 249 A CA 1.369 53.356 52.037 -0.083 0.000 0.620 249 A CB -0.508 18.517 19.000 0.041 0.000 0.822 249 A HN 0.334 nan 8.150 nan 0.000 0.443 250 I N -0.667 119.782 120.570 -0.202 0.000 2.286 250 I HA -0.204 3.967 4.170 0.002 0.000 0.248 250 I C 2.812 178.689 176.117 -0.399 0.000 1.115 250 I CA 1.444 62.470 61.300 -0.457 0.000 1.392 250 I CB -0.224 37.396 38.000 -0.632 0.000 1.065 250 I HN 0.421 nan 8.210 nan 0.000 0.418 251 S N 0.410 115.867 115.700 -0.406 0.000 2.368 251 S HA -0.241 4.231 4.470 0.002 0.000 0.224 251 S C 1.925 176.453 174.600 -0.120 0.000 1.029 251 S CA 1.734 59.737 58.200 -0.329 0.000 0.988 251 S CB -0.264 62.902 63.200 -0.056 0.000 0.838 251 S HN 0.407 nan 8.310 nan 0.000 0.462 252 D N -0.237 120.121 120.400 -0.071 0.000 2.104 252 D HA -0.158 4.483 4.640 0.002 0.000 0.194 252 D C 1.781 178.105 176.300 0.039 0.000 0.994 252 D CA 1.413 55.393 54.000 -0.033 0.000 0.830 252 D CB -0.546 40.205 40.800 -0.082 0.000 0.959 252 D HN 0.606 nan 8.370 nan 0.000 0.452 253 Y N 1.154 121.469 120.300 0.024 0.000 2.128 253 Y HA -0.226 4.325 4.550 0.002 0.000 0.284 253 Y C 2.382 178.341 175.900 0.098 0.000 1.154 253 Y CA 2.475 60.691 58.100 0.194 0.000 1.149 253 Y CB -0.666 38.068 38.460 0.457 0.000 0.976 253 Y HN -0.072 nan 8.280 nan 0.000 0.505 254 T N 0.380 114.946 114.554 0.021 0.000 2.759 254 T HA -0.287 4.064 4.350 0.002 0.000 0.269 254 T C 1.757 176.402 174.700 -0.092 0.000 1.042 254 T CA 1.725 63.791 62.100 -0.056 0.000 1.140 254 T CB -0.318 68.525 68.868 -0.043 0.000 0.864 254 T HN 0.543 nan 8.240 nan 0.000 0.455 255 Q N 0.359 120.118 119.800 -0.069 0.000 2.119 255 Q HA -0.110 4.231 4.340 0.002 0.000 0.201 255 Q C 2.168 178.125 176.000 -0.073 0.000 0.972 255 Q CA 1.468 57.241 55.803 -0.050 0.000 0.847 255 Q CB -0.176 28.544 28.738 -0.030 0.000 0.903 255 Q HN 0.403 nan 8.270 nan 0.000 0.433 256 T N 1.314 115.806 114.554 -0.104 0.000 2.821 256 T HA -0.124 4.228 4.350 0.002 0.000 0.267 256 T C 1.643 176.247 174.700 -0.160 0.000 1.046 256 T CA 1.027 63.064 62.100 -0.105 0.000 1.139 256 T CB -0.216 68.609 68.868 -0.072 0.000 0.871 256 T HN 0.238 nan 8.240 nan 0.000 0.454 257 L N 2.150 123.202 121.223 -0.284 0.000 2.083 257 L HA -0.092 4.249 4.340 0.002 0.000 0.209 257 L C 2.553 179.360 176.870 -0.105 0.000 1.083 257 L CA 2.023 56.716 54.840 -0.244 0.000 0.752 257 L CB -0.864 41.007 42.059 -0.312 0.000 0.899 257 L HN 0.335 nan 8.230 nan 0.000 0.433 258 S N -1.436 114.217 115.700 -0.078 0.000 2.423 258 S HA -0.185 4.287 4.470 0.002 0.000 0.231 258 S C 1.895 176.476 174.600 -0.031 0.000 1.014 258 S CA 1.186 59.364 58.200 -0.036 0.000 0.965 258 S CB -0.464 62.723 63.200 -0.023 0.000 0.785 258 S HN 0.590 nan 8.310 nan 0.000 0.495 259 K N 0.048 120.423 120.400 -0.041 0.000 2.284 259 K HA 0.245 4.566 4.320 0.002 0.000 0.198 259 K C 0.688 177.272 176.600 -0.027 0.000 1.048 259 K CA 0.350 56.621 56.287 -0.028 0.000 0.987 259 K CB 0.200 32.685 32.500 -0.025 0.000 0.800 259 K HN 0.124 nan 8.250 nan 0.000 0.486 260 R N 0.658 121.135 120.500 -0.040 0.000 2.721 260 R HA 0.181 4.522 4.340 0.002 0.000 0.272 260 R C -2.674 173.603 176.300 -0.038 0.000 1.721 260 R CA -1.823 54.258 56.100 -0.031 0.000 1.325 260 R CB 0.740 31.023 30.300 -0.028 0.000 1.271 260 R HN -0.172 nan 8.270 nan 0.000 0.556 261 P HA -0.073 nan 4.420 nan 0.000 0.226 261 P C -0.068 177.233 177.300 0.003 0.000 1.146 261 P CA 0.947 64.040 63.100 -0.011 0.000 0.773 261 P CB 0.341 32.042 31.700 0.000 0.000 0.772 262 D N -0.631 119.769 120.400 0.000 0.000 2.328 262 D HA 0.070 4.711 4.640 0.002 0.000 0.221 262 D C 1.054 177.362 176.300 0.014 0.000 1.072 262 D CA -0.008 53.998 54.000 0.010 0.000 0.850 262 D CB -0.016 40.786 40.800 0.005 0.000 0.922 262 D HN 0.296 nan 8.370 nan 0.000 0.516 263 I N -0.892 119.684 120.570 0.010 0.000 2.836 263 I HA 0.232 4.403 4.170 0.002 0.000 0.285 263 I C -2.091 174.074 176.117 0.079 0.000 1.174 263 I CA -1.499 59.816 61.300 0.025 0.000 1.405 263 I CB -0.333 37.669 38.000 0.004 0.000 1.385 263 I HN -0.352 nan 8.210 nan 0.000 0.594 264 P HA 0.083 nan 4.420 nan 0.000 0.274 264 P C -0.360 177.039 177.300 0.165 0.000 1.264 264 P CA -0.294 62.843 63.100 0.061 0.000 0.795 264 P CB 0.202 31.886 31.700 -0.027 0.000 1.064 265 T N -2.492 112.118 114.554 0.092 0.000 2.856 265 T HA 0.050 4.401 4.350 0.002 0.000 0.306 265 T C 0.857 175.494 174.700 -0.105 0.000 1.062 265 T CA -0.237 61.914 62.100 0.085 0.000 1.083 265 T CB -0.077 68.819 68.868 0.047 0.000 0.984 265 T HN 0.259 nan 8.240 nan 0.000 0.542 266 F N 1.470 121.084 119.950 -0.560 0.000 2.134 266 F HA -0.012 4.516 4.527 0.002 0.000 0.299 266 F C 2.210 177.837 175.800 -0.287 0.000 1.097 266 F CA 1.637 59.175 58.000 -0.770 0.000 1.264 266 F CB -0.415 38.076 39.000 -0.848 0.000 1.001 266 F HN 0.723 nan 8.300 nan 0.000 0.479 267 E N 0.069 120.249 120.200 -0.034 0.000 2.085 267 E HA -0.179 4.172 4.350 0.002 0.000 0.194 267 E C 2.349 178.915 176.600 -0.057 0.000 0.994 267 E CA 1.703 58.115 56.400 0.020 0.000 0.801 267 E CB -0.475 29.306 29.700 0.135 0.000 0.743 267 E HN 0.319 nan 8.360 nan 0.000 0.453 268 S N 0.383 116.020 115.700 -0.106 0.000 2.368 268 S HA -0.084 4.387 4.470 0.002 0.000 0.225 268 S C 1.899 176.339 174.600 -0.267 0.000 1.030 268 S CA 0.839 58.969 58.200 -0.117 0.000 0.999 268 S CB -0.193 62.949 63.200 -0.098 0.000 0.844 268 S HN 0.179 nan 8.310 nan 0.000 0.459 269 L N 0.993 121.910 121.223 -0.509 0.000 2.217 269 L HA -0.055 4.286 4.340 0.002 0.000 0.211 269 L C 2.508 178.831 176.870 -0.910 0.000 1.107 269 L CA 0.942 55.243 54.840 -0.897 0.000 0.783 269 L CB -1.038 40.116 42.059 -1.509 0.000 0.919 269 L HN 0.295 nan 8.230 nan 0.000 0.442 270 T N -0.368 113.734 114.554 -0.754 0.000 2.833 270 T HA -0.083 4.268 4.350 0.002 0.000 0.269 270 T C 0.327 174.586 174.700 -0.735 0.000 1.054 270 T CA 1.026 62.721 62.100 -0.675 0.000 1.135 270 T CB -0.191 68.143 68.868 -0.891 0.000 0.869 270 T HN -0.055 nan 8.240 nan 0.000 0.466 271 F N 0.747 120.558 119.950 -0.231 0.000 2.415 271 F HA 0.535 5.063 4.527 0.002 0.000 0.348 271 F C 1.137 176.841 175.800 -0.160 0.000 1.119 271 F CA -1.174 56.725 58.000 -0.168 0.000 1.069 271 F CB 1.072 39.996 39.000 -0.128 0.000 1.124 271 F HN -0.169 nan 8.300 nan 0.000 0.472 272 K N 2.329 122.750 120.400 0.035 0.000 2.167 272 K HA -0.025 4.297 4.320 0.002 0.000 0.203 272 K C 0.771 177.383 176.600 0.019 0.000 1.052 272 K CA 1.220 57.500 56.287 -0.011 0.000 0.956 272 K CB -0.319 32.168 32.500 -0.021 0.000 0.735 272 K HN 0.639 nan 8.250 nan 0.000 0.451 278 L N 2.300 123.617 121.223 0.157 0.000 2.275 278 L HA 0.534 4.875 4.340 0.002 0.000 0.288 278 L C 0.348 177.313 176.870 0.158 0.000 1.046 278 L CA -0.833 54.093 54.840 0.143 0.000 0.805 278 L CB 1.698 43.796 42.059 0.064 0.000 1.193 278 L HN -0.003 nan 8.230 nan 0.000 0.426 279 I N 2.589 123.156 120.570 -0.005 0.000 2.556 279 I HA -0.048 4.123 4.170 0.002 0.000 0.284 279 I C 0.484 176.445 176.117 -0.261 0.000 1.114 279 I CA 0.066 61.184 61.300 -0.302 0.000 1.418 279 I CB 0.590 38.215 38.000 -0.625 0.000 1.394 279 I HN 0.571 nan 8.210 nan 0.000 0.552 280 D N 5.215 125.468 120.400 -0.245 0.000 2.470 280 D HA -0.006 4.635 4.640 0.002 0.000 0.226 280 D C 1.405 177.638 176.300 -0.112 0.000 1.196 280 D CA -0.211 53.707 54.000 -0.136 0.000 0.979 280 D CB 0.542 41.272 40.800 -0.118 0.000 1.059 280 D HN 0.644 nan 8.370 nan 0.000 0.515 281 T N -0.751 113.717 114.554 -0.143 0.000 3.098 281 T HA -0.160 4.191 4.350 0.002 0.000 0.266 281 T C 1.716 176.412 174.700 -0.007 0.000 1.145 281 T CA 0.933 62.964 62.100 -0.116 0.000 1.092 281 T CB -0.255 68.575 68.868 -0.064 0.000 0.908 281 T HN 0.231 nan 8.240 nan 0.000 0.526 282 S N -1.033 114.682 115.700 0.025 0.000 2.522 282 S HA 0.041 4.512 4.470 0.002 0.000 0.227 282 S C 0.374 175.056 174.600 0.136 0.000 0.986 282 S CA -0.781 57.453 58.200 0.058 0.000 0.929 282 S CB -0.746 62.477 63.200 0.038 0.000 0.769 282 S HN 0.663 nan 8.310 nan 0.000 0.529 283 W N 4.364 125.612 121.300 -0.087 0.000 2.368 283 W HA 0.453 5.114 4.660 0.002 0.000 0.316 283 W C 1.379 177.875 176.519 -0.038 0.000 1.375 283 W CA -0.870 56.430 57.345 -0.076 0.000 1.261 283 W CB 0.501 29.882 29.460 -0.132 0.000 1.298 283 W HN 0.306 nan 8.180 nan 0.000 0.539 284 S N 4.304 120.038 115.700 0.057 0.000 2.374 284 S HA -0.295 4.176 4.470 0.002 0.000 0.227 284 S C 1.984 176.376 174.600 -0.347 0.000 1.037 284 S CA 1.549 59.687 58.200 -0.104 0.000 1.024 284 S CB -0.832 62.355 63.200 -0.022 0.000 0.861 284 S HN 0.703 nan 8.310 nan 0.000 0.456 285 A N 1.735 124.023 122.820 -0.886 0.000 1.948 285 A HA 0.011 4.332 4.320 0.002 0.000 0.220 285 A C 2.246 179.487 177.584 -0.572 0.000 1.177 285 A CA 1.658 53.144 52.037 -0.918 0.000 0.636 285 A CB -0.764 17.178 19.000 -1.764 0.000 0.815 285 A HN 0.646 nan 8.150 nan 0.000 0.449 286 I N -1.771 118.493 120.570 -0.509 0.000 2.339 286 I HA -0.162 4.009 4.170 0.002 0.000 0.245 286 I C 2.683 178.803 176.117 0.005 0.000 1.096 286 I CA 1.326 62.535 61.300 -0.151 0.000 1.408 286 I CB -0.317 37.564 38.000 -0.198 0.000 1.092 286 I HN 0.326 nan 8.210 nan 0.000 0.423 287 Q N 1.577 121.359 119.800 -0.030 0.000 2.096 287 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 287 Q C 2.034 178.146 176.000 0.186 0.000 0.982 287 Q CA 1.881 57.721 55.803 0.062 0.000 0.850 287 Q CB -0.344 28.434 28.738 0.066 0.000 0.901 287 Q HN 0.485 nan 8.270 nan 0.000 0.422 288 I N -0.516 120.112 120.570 0.097 0.000 2.335 288 I HA -0.209 3.962 4.170 0.002 0.000 0.251 288 I C 1.954 178.169 176.117 0.164 0.000 1.129 288 I CA 1.137 62.515 61.300 0.130 0.000 1.402 288 I CB -0.480 37.535 38.000 0.025 0.000 1.069 288 I HN 0.349 nan 8.210 nan 0.000 0.424 289 G N 1.000 109.774 108.800 -0.044 0.000 2.598 289 G HA2 -0.032 3.929 3.960 0.002 0.000 0.215 289 G HA3 -0.032 3.929 3.960 0.002 0.000 0.215 289 G C 1.020 175.510 174.900 -0.684 0.000 1.131 289 G CA -0.085 44.702 45.100 -0.522 0.000 0.785 289 G HN 0.354 nan 8.290 nan 0.000 0.539 290 I N 1.653 122.119 120.570 -0.173 0.000 2.270 290 I HA 0.121 4.293 4.170 0.002 0.000 0.294 290 I C 0.896 176.915 176.117 -0.164 0.000 1.164 290 I CA -0.390 60.729 61.300 -0.301 0.000 1.680 290 I CB -0.326 37.381 38.000 -0.488 0.000 1.494 290 I HN 0.196 nan 8.210 nan 0.000 0.767 291 Y N 2.681 122.960 120.300 -0.035 0.000 2.114 291 Y HA -0.349 4.202 4.550 0.002 0.000 0.282 291 Y C 2.671 178.663 175.900 0.154 0.000 1.165 291 Y CA 0.823 58.956 58.100 0.055 0.000 1.148 291 Y CB -0.252 37.784 38.460 -0.707 0.000 0.972 291 Y HN 0.606 nan 8.280 nan 0.000 0.504 292 A N 0.514 123.494 122.820 0.267 0.000 1.917 292 A HA -0.307 4.014 4.320 0.002 0.000 0.219 292 A C 2.184 179.852 177.584 0.141 0.000 1.182 292 A CA 2.185 54.417 52.037 0.325 0.000 0.633 292 A CB -0.760 18.416 19.000 0.294 0.000 0.819 292 A HN 0.483 nan 8.150 nan 0.000 0.448 293 K N -1.287 119.072 120.400 -0.067 0.000 2.032 293 K HA -0.229 4.092 4.320 0.002 0.000 0.209 293 K C 2.000 178.478 176.600 -0.202 0.000 1.048 293 K CA 1.722 57.872 56.287 -0.228 0.000 0.927 293 K CB -0.307 31.928 32.500 -0.441 0.000 0.712 293 K HN 0.681 nan 8.250 nan 0.000 0.441 294 H N 0.196 119.312 119.070 0.077 0.000 2.395 294 H HA -0.107 4.450 4.556 0.002 0.000 0.299 294 H C 2.111 177.547 175.328 0.180 0.000 1.070 294 H CA 1.182 57.233 56.048 0.005 0.000 1.356 294 H CB -0.292 29.137 29.762 -0.555 0.000 1.401 294 H HN 0.179 nan 8.280 nan 0.000 0.524 295 L N 1.888 123.360 121.223 0.415 0.000 2.079 295 L HA -0.150 4.191 4.340 0.002 0.000 0.210 295 L C 2.032 179.145 176.870 0.404 0.000 1.081 295 L CA 1.585 56.764 54.840 0.564 0.000 0.752 295 L CB -0.542 41.864 42.059 0.578 0.000 0.896 295 L HN 0.149 nan 8.230 nan 0.000 0.433 296 E N -1.395 118.918 120.200 0.189 0.000 2.118 296 E HA -0.251 4.100 4.350 0.002 0.000 0.195 296 E C 2.051 178.683 176.600 0.052 0.000 0.992 296 E CA 1.318 57.754 56.400 0.059 0.000 0.804 296 E CB -0.274 29.365 29.700 -0.101 0.000 0.741 296 E HN 0.648 nan 8.360 nan 0.000 0.458 297 H N -0.717 118.444 119.070 0.151 0.000 2.326 297 H HA -0.120 4.437 4.556 0.002 0.000 0.301 297 H C 1.791 177.182 175.328 0.106 0.000 1.081 297 H CA 1.201 57.285 56.048 0.061 0.000 1.334 297 H CB -0.460 29.267 29.762 -0.059 0.000 1.385 297 H HN 0.318 nan 8.280 nan 0.000 0.504 298 W N 1.188 122.687 121.300 0.331 0.000 2.363 298 W HA -0.061 4.600 4.660 0.002 0.000 0.296 298 W C 2.424 179.185 176.519 0.403 0.000 1.212 298 W CA 0.421 57.994 57.345 0.380 0.000 1.260 298 W CB -0.608 29.058 29.460 0.343 0.000 1.131 298 W HN 0.052 nan 8.180 nan 0.000 0.530 299 L N 0.368 121.888 121.223 0.494 0.000 2.549 299 L HA -0.101 4.240 4.340 0.002 0.000 0.229 299 L C 1.904 178.894 176.870 0.200 0.000 1.158 299 L CA 0.910 55.959 54.840 0.347 0.000 0.842 299 L CB -0.525 41.693 42.059 0.264 0.000 0.952 299 L HN 0.031 nan 8.230 nan 0.000 0.452 300 R N -1.560 119.025 120.500 0.141 0.000 2.297 300 R HA 0.049 4.390 4.340 0.002 0.000 0.197 300 R C 1.058 177.133 176.300 -0.376 0.000 0.943 300 R CA 0.401 56.437 56.100 -0.107 0.000 1.038 300 R CB 0.191 30.398 30.300 -0.155 0.000 0.957 300 R HN 0.464 nan 8.270 nan 0.000 0.484 301 H N -1.959 117.142 119.070 0.051 0.000 3.535 301 H HA 0.225 4.782 4.556 0.002 0.000 0.260 301 H C -0.536 174.555 175.328 -0.394 0.000 1.173 301 H CA 0.191 56.140 56.048 -0.165 0.000 1.168 301 H CB 0.921 30.562 29.762 -0.202 0.000 1.568 301 H HN -0.059 nan 8.280 nan 0.000 0.602 302 F N 0.862 120.959 119.950 0.245 0.000 2.601 302 F HA 0.410 4.938 4.527 0.002 0.000 0.309 302 F C -2.457 173.461 175.800 0.196 0.000 1.089 302 F CA -2.275 55.862 58.000 0.228 0.000 0.940 302 F CB 1.971 41.153 39.000 0.304 0.000 1.273 302 F HN -0.214 nan 8.300 nan 0.000 0.450 303 P HA 0.241 nan 4.420 nan 0.000 0.279 303 P C 0.742 178.209 177.300 0.279 0.000 1.239 303 P CA -0.263 62.986 63.100 0.248 0.000 0.789 303 P CB 1.023 32.838 31.700 0.191 0.000 0.933 304 I N 3.523 124.237 120.570 0.240 0.000 2.335 304 I HA -0.249 3.922 4.170 0.002 0.000 0.251 304 I C 2.068 178.325 176.117 0.234 0.000 1.129 304 I CA 1.515 62.968 61.300 0.255 0.000 1.402 304 I CB -0.366 37.760 38.000 0.210 0.000 1.069 304 I HN 0.321 nan 8.210 nan 0.000 0.424 305 R N 0.050 120.675 120.500 0.207 0.000 2.237 305 R HA -0.124 4.217 4.340 0.002 0.000 0.219 305 R C 1.542 178.017 176.300 0.292 0.000 1.080 305 R CA 1.257 57.484 56.100 0.212 0.000 0.995 305 R CB -0.754 29.642 30.300 0.160 0.000 0.875 305 R HN 0.485 nan 8.270 nan 0.000 0.462 306 Q N 0.448 120.418 119.800 0.282 0.000 2.280 306 Q HA 0.275 4.616 4.340 0.002 0.000 0.202 306 Q C -0.205 175.990 176.000 0.325 0.000 0.903 306 Q CA 0.093 56.084 55.803 0.314 0.000 0.948 306 Q CB 0.538 29.445 28.738 0.281 0.000 1.058 306 Q HN 0.348 nan 8.270 nan 0.000 0.493 307 M N 1.303 121.000 119.600 0.163 0.000 2.321 307 M HA 0.389 4.870 4.480 0.002 0.000 0.315 307 M C -1.358 174.556 176.300 -0.644 0.000 1.052 307 M CA -0.956 54.199 55.300 -0.241 0.000 0.936 307 M CB 2.263 34.746 32.600 -0.195 0.000 1.639 307 M HN -0.040 nan 8.290 nan 0.000 0.433 308 L N 3.472 124.010 121.223 -1.141 0.000 2.333 308 L HA 0.645 4.986 4.340 0.002 0.000 0.280 308 L C -1.842 174.443 176.870 -0.974 0.000 1.004 308 L CA -0.001 54.148 54.840 -1.153 0.000 0.820 308 L CB 1.132 42.185 42.059 -1.678 0.000 1.247 308 L HN 0.479 nan 8.230 nan 0.000 0.416 309 F N 5.191 125.010 119.950 -0.218 0.000 2.361 309 F HA 0.483 5.011 4.527 0.002 0.000 0.364 309 F C 0.081 175.915 175.800 0.057 0.000 1.117 309 F CA -0.725 57.244 58.000 -0.053 0.000 1.071 309 F CB 1.426 40.506 39.000 0.134 0.000 1.188 309 F HN 0.093 nan 8.300 nan 0.000 0.464 310 V N 2.480 122.431 119.914 0.062 0.000 2.465 310 V HA 0.203 4.324 4.120 0.002 0.000 0.279 310 V C 0.345 176.584 176.094 0.242 0.000 1.045 310 V CA -0.660 61.698 62.300 0.097 0.000 0.938 310 V CB 1.641 33.450 31.823 -0.024 0.000 0.986 310 V HN 0.757 nan 8.190 nan 0.000 0.467 311 S N 3.907 119.823 115.700 0.360 0.000 2.430 311 S HA 0.228 4.699 4.470 0.002 0.000 0.282 311 S C 1.451 176.207 174.600 0.261 0.000 1.186 311 S CA 0.009 58.484 58.200 0.459 0.000 1.060 311 S CB 0.620 64.067 63.200 0.411 0.000 0.966 311 S HN 0.997 nan 8.310 nan 0.000 0.501 312 G N 4.180 113.122 108.800 0.237 0.000 2.432 312 G HA2 -0.137 3.824 3.960 0.002 0.000 0.219 312 G HA3 -0.137 3.824 3.960 0.002 0.000 0.219 312 G C 1.164 176.175 174.900 0.186 0.000 1.135 312 G CA 0.635 45.829 45.100 0.157 0.000 0.767 312 G HN 0.704 nan 8.290 nan 0.000 0.550 313 E N -0.204 120.146 120.200 0.250 0.000 2.072 313 E HA 0.026 4.377 4.350 0.002 0.000 0.190 313 E C 2.443 179.128 176.600 0.143 0.000 0.982 313 E CA 0.645 57.167 56.400 0.204 0.000 0.803 313 E CB -0.154 29.699 29.700 0.255 0.000 0.755 313 E HN 0.376 nan 8.360 nan 0.000 0.453 314 R N 0.037 120.625 120.500 0.147 0.000 2.189 314 R HA -0.017 4.324 4.340 0.002 0.000 0.218 314 R C 1.948 178.285 176.300 0.061 0.000 1.074 314 R CA 0.337 56.486 56.100 0.081 0.000 0.991 314 R CB -0.163 30.181 30.300 0.074 0.000 0.883 314 R HN 0.147 nan 8.270 nan 0.000 0.457 315 L N 0.498 121.781 121.223 0.100 0.000 2.191 315 L HA -0.079 4.262 4.340 0.002 0.000 0.212 315 L C 1.566 178.508 176.870 0.121 0.000 1.103 315 L CA 1.687 56.593 54.840 0.110 0.000 0.769 315 L CB -0.071 42.068 42.059 0.134 0.000 0.908 315 L HN 0.246 nan 8.230 nan 0.000 0.438 316 I N -1.457 119.189 120.570 0.128 0.000 2.429 316 I HA -0.150 4.022 4.170 0.002 0.000 0.247 316 I C 2.410 178.548 176.117 0.034 0.000 1.099 316 I CA 1.076 62.464 61.300 0.147 0.000 1.422 316 I CB -0.352 37.746 38.000 0.163 0.000 1.112 316 I HN 0.364 nan 8.210 nan 0.000 0.430 317 S N -0.805 114.891 115.700 -0.008 0.000 2.436 317 S HA -0.101 4.370 4.470 0.002 0.000 0.228 317 S C 0.878 175.421 174.600 -0.093 0.000 1.014 317 S CA 0.808 58.965 58.200 -0.072 0.000 0.950 317 S CB 0.037 63.203 63.200 -0.057 0.000 0.784 317 S HN 0.386 nan 8.310 nan 0.000 0.504 318 D N 1.359 121.710 120.400 -0.081 0.000 2.846 318 D HA 0.316 4.957 4.640 0.002 0.000 0.279 318 D C -1.998 174.208 176.300 -0.157 0.000 1.222 318 D CA -1.984 51.951 54.000 -0.108 0.000 0.769 318 D CB 1.322 42.084 40.800 -0.063 0.000 1.299 318 D HN 0.037 nan 8.370 nan 0.000 0.537 319 P HA -0.241 nan 4.420 nan 0.000 0.216 319 P C 1.332 178.421 177.300 -0.352 0.000 1.157 319 P CA 1.537 64.313 63.100 -0.540 0.000 0.880 319 P CB 0.264 31.066 31.700 -1.496 0.000 0.791 320 A N 0.124 122.794 122.820 -0.250 0.000 1.940 320 A HA -0.088 4.233 4.320 0.002 0.000 0.219 320 A C 2.647 180.264 177.584 0.055 0.000 1.176 320 A CA 2.206 54.303 52.037 0.099 0.000 0.631 320 A CB -1.914 17.200 19.000 0.190 0.000 0.814 320 A HN 0.324 nan 8.150 nan 0.000 0.446 321 G N -0.416 108.383 108.800 -0.001 0.000 2.480 321 G HA2 -0.233 3.728 3.960 0.002 0.000 0.216 321 G HA3 -0.233 3.728 3.960 0.002 0.000 0.216 321 G C 1.401 176.308 174.900 0.013 0.000 1.200 321 G CA 1.017 46.120 45.100 0.005 0.000 0.782 321 G HN 0.453 nan 8.290 nan 0.000 0.554 322 E N 0.321 120.527 120.200 0.009 0.000 2.110 322 E HA -0.041 4.311 4.350 0.002 0.000 0.193 322 E C 2.628 179.261 176.600 0.055 0.000 0.988 322 E CA 0.297 56.712 56.400 0.026 0.000 0.804 322 E CB -0.358 29.368 29.700 0.044 0.000 0.745 322 E HN 0.251 nan 8.360 nan 0.000 0.458 323 L N 0.263 121.541 121.223 0.092 0.000 2.191 323 L HA -0.077 4.264 4.340 0.002 0.000 0.212 323 L C 2.250 179.185 176.870 0.107 0.000 1.103 323 L CA 1.512 56.433 54.840 0.135 0.000 0.769 323 L CB -1.479 40.709 42.059 0.216 0.000 0.908 323 L HN 0.152 nan 8.230 nan 0.000 0.438 324 G N -0.203 108.648 108.800 0.086 0.000 2.421 324 G HA2 -0.250 3.712 3.960 0.002 0.000 0.216 324 G HA3 -0.250 3.712 3.960 0.002 0.000 0.216 324 G C 1.791 176.728 174.900 0.062 0.000 1.171 324 G CA 0.317 45.461 45.100 0.074 0.000 0.775 324 G HN 0.307 nan 8.290 nan 0.000 0.543 325 R N -0.154 120.371 120.500 0.041 0.000 2.081 325 R HA -0.030 4.312 4.340 0.002 0.000 0.235 325 R C 2.631 178.973 176.300 0.070 0.000 1.131 325 R CA 1.191 57.309 56.100 0.031 0.000 0.960 325 R CB -0.644 29.643 30.300 -0.021 0.000 0.856 325 R HN 0.292 nan 8.270 nan 0.000 0.436 326 V N 1.436 121.390 119.914 0.067 0.000 2.295 326 V HA -0.268 3.853 4.120 0.002 0.000 0.246 326 V C 2.279 178.453 176.094 0.133 0.000 1.049 326 V CA 1.808 64.170 62.300 0.103 0.000 1.024 326 V CB -0.526 31.342 31.823 0.075 0.000 0.648 326 V HN 0.366 nan 8.190 nan 0.000 0.447 327 Q N -0.451 119.403 119.800 0.089 0.000 2.124 327 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 327 Q C 2.055 178.083 176.000 0.047 0.000 0.977 327 Q CA 1.714 57.546 55.803 0.050 0.000 0.850 327 Q CB -0.236 28.549 28.738 0.079 0.000 0.901 327 Q HN 0.638 nan 8.270 nan 0.000 0.429 328 D N 0.318 120.764 120.400 0.077 0.000 2.097 328 D HA -0.154 4.487 4.640 0.002 0.000 0.195 328 D C 1.546 177.892 176.300 0.077 0.000 0.989 328 D CA 0.815 54.855 54.000 0.066 0.000 0.827 328 D CB -0.377 40.466 40.800 0.072 0.000 0.966 328 D HN 0.139 nan 8.370 nan 0.000 0.456 329 F N 1.360 121.296 119.950 -0.024 0.000 2.154 329 F HA -0.128 4.401 4.527 0.002 0.000 0.301 329 F C 1.905 177.683 175.800 -0.036 0.000 1.087 329 F CA 1.174 59.155 58.000 -0.031 0.000 1.274 329 F CB -0.197 38.775 39.000 -0.046 0.000 1.009 329 F HN -0.103 nan 8.300 nan 0.000 0.485 330 L N -0.234 120.917 121.223 -0.119 0.000 2.591 330 L HA 0.216 4.557 4.340 0.002 0.000 0.228 330 L C 1.625 178.386 176.870 -0.181 0.000 1.133 330 L CA 0.573 55.280 54.840 -0.221 0.000 0.880 330 L CB -0.964 41.041 42.059 -0.091 0.000 1.033 330 L HN 0.404 nan 8.230 nan 0.000 0.450 331 G N 0.968 109.691 108.800 -0.128 0.000 2.176 331 G HA2 -0.270 3.691 3.960 0.002 0.000 0.252 331 G HA3 -0.270 3.691 3.960 0.002 0.000 0.252 331 G C -0.039 174.821 174.900 -0.066 0.000 1.024 331 G CA -0.097 44.951 45.100 -0.088 0.000 0.755 331 G HN 0.238 nan 8.290 nan 0.000 0.507 332 L N -0.293 120.886 121.223 -0.074 0.000 2.322 332 L HA 0.496 4.837 4.340 0.002 0.000 0.279 332 L C 0.967 177.874 176.870 0.061 0.000 1.036 332 L CA -1.035 53.757 54.840 -0.081 0.000 0.807 332 L CB 1.517 43.368 42.059 -0.346 0.000 1.226 332 L HN 0.151 nan 8.230 nan 0.000 0.433 333 K N 2.350 122.847 120.400 0.162 0.000 2.436 333 K HA 0.087 4.408 4.320 0.002 0.000 0.275 333 K C -0.098 176.627 176.600 0.208 0.000 0.999 333 K CA -0.219 56.160 56.287 0.153 0.000 0.980 333 K CB 0.504 33.078 32.500 0.123 0.000 0.919 333 K HN 0.480 nan 8.250 nan 0.000 0.484 334 R N 5.015 125.587 120.500 0.120 0.000 2.459 334 R HA 0.053 4.394 4.340 0.002 0.000 0.301 334 R C 0.547 176.896 176.300 0.082 0.000 1.286 334 R CA 0.092 56.258 56.100 0.111 0.000 1.046 334 R CB -0.065 30.282 30.300 0.079 0.000 1.071 334 R HN 0.639 nan 8.270 nan 0.000 0.512 335 I N 1.764 122.373 120.570 0.064 0.000 2.899 335 I HA 0.013 4.184 4.170 0.002 0.000 0.257 335 I C 0.869 176.981 176.117 -0.008 0.000 1.115 335 I CA -0.015 61.263 61.300 -0.038 0.000 1.451 335 I CB 0.247 38.069 38.000 -0.297 0.000 1.251 335 I HN 0.396 nan 8.210 nan 0.000 0.456 336 I N 1.975 122.492 120.570 -0.088 0.000 2.742 336 I HA -0.075 4.096 4.170 0.002 0.000 0.287 336 I C 0.453 176.614 176.117 0.074 0.000 1.186 336 I CA 0.942 62.096 61.300 -0.243 0.000 1.417 336 I CB 0.145 38.075 38.000 -0.116 0.000 1.377 336 I HN 0.194 nan 8.210 nan 0.000 0.556 337 T N 3.019 117.747 114.554 0.291 0.000 2.716 337 T HA 0.134 4.485 4.350 0.002 0.000 0.286 337 T C 0.895 175.786 174.700 0.319 0.000 1.052 337 T CA -0.387 61.878 62.100 0.275 0.000 1.024 337 T CB 1.224 70.204 68.868 0.187 0.000 1.349 337 T HN 0.731 nan 8.240 nan 0.000 0.525 338 D N 0.959 121.502 120.400 0.237 0.000 2.133 338 D HA -0.145 4.496 4.640 0.002 0.000 0.195 338 D C 1.327 177.744 176.300 0.195 0.000 0.997 338 D CA 1.338 55.486 54.000 0.248 0.000 0.840 338 D CB -0.137 40.743 40.800 0.133 0.000 0.947 338 D HN 0.356 nan 8.370 nan 0.000 0.452 339 K N -0.023 120.412 120.400 0.057 0.000 2.442 339 K HA -0.113 4.208 4.320 0.002 0.000 0.198 339 K C 1.665 178.152 176.600 -0.188 0.000 1.044 339 K CA 0.593 56.844 56.287 -0.060 0.000 0.948 339 K CB -0.638 31.779 32.500 -0.139 0.000 0.762 339 K HN 0.510 nan 8.250 nan 0.000 0.472 340 H N -1.270 117.664 119.070 -0.227 0.000 2.551 340 H HA 0.108 4.665 4.556 0.002 0.000 0.266 340 H C -0.172 174.708 175.328 -0.746 0.000 0.977 340 H CA 0.188 55.927 56.048 -0.515 0.000 1.163 340 H CB 0.028 29.347 29.762 -0.738 0.000 1.381 340 H HN -0.038 nan 8.280 nan 0.000 0.581 341 F N -0.946 119.042 119.950 0.063 0.000 2.556 341 F HA 0.365 4.893 4.527 0.002 0.000 0.327 341 F C -0.754 175.144 175.800 0.162 0.000 1.059 341 F CA -1.334 56.694 58.000 0.047 0.000 0.953 341 F CB 1.348 40.324 39.000 -0.040 0.000 1.227 341 F HN -0.173 nan 8.300 nan 0.000 0.478 342 Y N 1.844 122.288 120.300 0.240 0.000 2.362 342 Y HA 0.410 4.961 4.550 0.002 0.000 0.326 342 Y C -1.612 174.412 175.900 0.206 0.000 1.083 342 Y CA -1.616 56.587 58.100 0.172 0.000 1.073 342 Y CB 1.015 39.530 38.460 0.092 0.000 1.211 342 Y HN 0.500 nan 8.280 nan 0.000 0.433 343 F N 7.287 127.050 119.950 -0.312 0.000 2.467 343 F HA 0.312 4.840 4.527 0.002 0.000 0.362 343 F C -0.081 175.558 175.800 -0.269 0.000 1.090 343 F CA -0.089 57.788 58.000 -0.205 0.000 1.202 343 F CB 0.483 39.372 39.000 -0.186 0.000 1.113 343 F HN 0.600 nan 8.300 nan 0.000 0.541 344 N N 5.483 123.692 118.700 -0.818 0.000 2.500 344 N HA 0.140 4.881 4.740 0.002 0.000 0.236 344 N C 0.848 175.826 175.510 -0.887 0.000 1.022 344 N CA 0.519 53.240 53.050 -0.549 0.000 0.935 344 N CB 1.435 39.804 38.487 -0.197 0.000 1.147 344 N HN 0.869 nan 8.380 nan 0.000 0.512 345 K N 2.285 122.347 120.400 -0.564 0.000 2.032 345 K HA -0.143 4.178 4.320 0.002 0.000 0.209 345 K C 1.838 178.336 176.600 -0.170 0.000 1.048 345 K CA 2.312 58.431 56.287 -0.281 0.000 0.927 345 K CB -1.445 31.036 32.500 -0.032 0.000 0.712 345 K HN 0.669 nan 8.250 nan 0.000 0.441 346 T N 0.248 114.734 114.554 -0.113 0.000 2.635 346 T HA -0.177 4.175 4.350 0.002 0.000 0.267 346 T C 2.107 176.784 174.700 -0.037 0.000 1.040 346 T CA 1.858 63.929 62.100 -0.048 0.000 1.156 346 T CB -0.190 68.664 68.868 -0.023 0.000 0.863 346 T HN 0.611 nan 8.240 nan 0.000 0.430 347 K N 0.236 120.602 120.400 -0.055 0.000 2.228 347 K HA 0.064 4.385 4.320 0.002 0.000 0.202 347 K C 1.482 178.157 176.600 0.126 0.000 1.051 347 K CA 0.816 57.130 56.287 0.044 0.000 0.960 347 K CB -0.164 32.368 32.500 0.053 0.000 0.743 347 K HN 0.462 nan 8.250 nan 0.000 0.458 348 G N 0.012 108.754 108.800 -0.096 0.000 2.136 348 G HA2 -0.236 3.725 3.960 0.002 0.000 0.242 348 G HA3 -0.236 3.725 3.960 0.002 0.000 0.242 348 G C -0.176 174.610 174.900 -0.190 0.000 0.989 348 G CA 0.308 45.345 45.100 -0.106 0.000 0.682 348 G HN 0.236 nan 8.290 nan 0.000 0.522 349 F N 0.251 120.125 119.950 -0.127 0.000 2.626 349 F HA 0.643 5.171 4.527 0.002 0.000 0.311 349 F C -2.122 173.702 175.800 0.041 0.000 1.088 349 F CA -2.206 55.865 58.000 0.119 0.000 0.949 349 F CB 2.173 41.226 39.000 0.087 0.000 1.322 349 F HN -0.145 nan 8.300 nan 0.000 0.461 350 P HA 0.309 nan 4.420 nan 0.000 0.274 350 P C -0.991 176.516 177.300 0.344 0.000 1.237 350 P CA -0.164 63.161 63.100 0.376 0.000 0.793 350 P CB 1.217 33.089 31.700 0.287 0.000 0.977 351 c N 0.437 119.234 118.600 0.328 0.000 2.971 351 c HA 0.491 5.062 4.570 0.002 0.000 0.310 351 c C 0.274 174.559 174.090 0.325 0.000 1.285 351 c CA -0.735 55.780 56.329 0.310 0.000 1.593 351 c CB 1.369 44.003 42.510 0.208 0.000 2.076 351 c HN 0.466 nan 8.230 nan 0.000 0.472 352 L N 1.942 123.330 121.223 0.276 0.000 2.331 352 L HA 0.227 4.569 4.340 0.002 0.000 0.278 352 L C 1.541 178.466 176.870 0.092 0.000 1.106 352 L CA 0.001 54.921 54.840 0.132 0.000 0.824 352 L CB 0.634 42.808 42.059 0.192 0.000 1.142 352 L HN 0.825 nan 8.230 nan 0.000 0.443 353 K N 2.674 123.081 120.400 0.013 0.000 2.148 353 K HA -0.067 4.254 4.320 0.002 0.000 0.204 353 K C 0.427 177.010 176.600 -0.028 0.000 1.050 353 K CA 1.329 57.603 56.287 -0.020 0.000 0.942 353 K CB 0.288 32.756 32.500 -0.053 0.000 0.724 353 K HN 0.455 nan 8.250 nan 0.000 0.446 354 K N -0.169 120.226 120.400 -0.009 0.000 2.581 354 K HA 0.341 4.662 4.320 0.002 0.000 0.249 354 K C -1.624 174.998 176.600 0.037 0.000 0.966 354 K CA -0.605 55.685 56.287 0.006 0.000 0.811 354 K CB 1.855 34.344 32.500 -0.017 0.000 1.223 354 K HN 0.110 nan 8.250 nan 0.000 0.438 355 A N 2.323 125.169 122.820 0.044 0.000 2.257 355 A HA 0.189 4.510 4.320 0.002 0.000 0.289 355 A C 0.978 178.558 177.584 -0.007 0.000 1.095 355 A CA -0.220 51.835 52.037 0.029 0.000 0.836 355 A CB 0.785 19.756 19.000 -0.048 0.000 1.111 355 A HN 1.031 nan 8.150 nan 0.000 0.497 356 E N 0.504 120.696 120.200 -0.015 0.000 2.051 356 E HA -0.135 4.216 4.350 0.002 0.000 0.192 356 E C 1.351 177.928 176.600 -0.038 0.000 0.991 356 E CA 1.262 57.651 56.400 -0.019 0.000 0.799 356 E CB -0.267 29.425 29.700 -0.013 0.000 0.748 356 E HN 0.756 nan 8.360 nan 0.000 0.449 357 G N 0.307 109.066 108.800 -0.069 0.000 3.383 357 G HA2 0.144 4.105 3.960 0.002 0.000 0.251 357 G HA3 0.144 4.105 3.960 0.002 0.000 0.251 357 G C -0.211 174.649 174.900 -0.067 0.000 1.203 357 G CA 0.212 45.269 45.100 -0.071 0.000 0.852 357 G HN 0.144 nan 8.290 nan 0.000 0.531 358 S N -1.400 114.268 115.700 -0.052 0.000 2.567 358 S HA 0.419 4.890 4.470 0.002 0.000 0.270 358 S C 0.886 175.472 174.600 -0.022 0.000 1.152 358 S CA 0.270 58.448 58.200 -0.037 0.000 0.835 358 S CB 1.037 64.214 63.200 -0.038 0.000 1.115 358 S HN 0.344 nan 8.310 nan 0.000 0.459 359 S N 1.628 117.317 115.700 -0.020 0.000 2.535 359 S HA 0.358 4.829 4.470 0.002 0.000 0.214 359 S C 0.613 175.200 174.600 -0.021 0.000 0.980 359 S CA -0.355 57.833 58.200 -0.021 0.000 0.907 359 S CB -0.103 63.083 63.200 -0.022 0.000 0.790 359 S HN 0.615 nan 8.310 nan 0.000 0.510 360 R N 1.549 122.043 120.500 -0.011 0.000 2.596 360 R HA 0.537 4.878 4.340 0.002 0.000 0.267 360 R C -2.856 173.453 176.300 0.015 0.000 1.026 360 R CA -2.311 53.785 56.100 -0.007 0.000 1.087 360 R CB 0.025 30.327 30.300 0.003 0.000 1.132 360 R HN 0.144 nan 8.270 nan 0.000 0.531 361 P HA 0.035 nan 4.420 nan 0.000 0.273 361 P C -1.228 176.152 177.300 0.134 0.000 1.250 361 P CA 0.085 63.204 63.100 0.031 0.000 0.793 361 P CB 0.484 32.156 31.700 -0.047 0.000 1.011 362 H N -0.528 118.569 119.070 0.046 0.000 3.083 362 H HA 0.414 4.971 4.556 0.002 0.000 0.339 362 H C -1.538 173.857 175.328 0.112 0.000 1.020 362 H CA -0.426 55.661 56.048 0.066 0.000 1.360 362 H CB 0.223 30.026 29.762 0.067 0.000 1.811 362 H HN 0.305 nan 8.280 nan 0.000 0.493 363 c N 4.859 123.227 118.600 -0.387 0.000 2.397 363 c HA 0.462 5.033 4.570 0.002 0.000 0.343 363 c C -0.090 173.691 174.090 -0.515 0.000 1.188 363 c CA -0.901 55.267 56.329 -0.269 0.000 1.992 363 c CB 0.352 42.796 42.510 -0.111 0.000 2.358 363 c HN 0.718 nan 8.230 nan 0.000 0.518 364 L N 2.226 123.285 121.223 -0.274 0.000 2.467 364 L HA 0.372 4.713 4.340 0.002 0.000 0.270 364 L C 1.351 178.112 176.870 -0.181 0.000 1.205 364 L CA 0.999 55.706 54.840 -0.222 0.000 0.828 364 L CB -0.177 41.779 42.059 -0.171 0.000 1.101 364 L HN 0.936 nan 8.230 nan 0.000 0.479 365 G N 1.109 109.844 108.800 -0.110 0.000 2.712 365 G HA2 0.050 4.011 3.960 0.002 0.000 0.258 365 G HA3 0.050 4.011 3.960 0.002 0.000 0.258 365 G C 0.683 175.536 174.900 -0.078 0.000 1.241 365 G CA -0.390 44.668 45.100 -0.070 0.000 0.923 365 G HN 0.755 nan 8.290 nan 0.000 0.548 366 K N -0.992 119.379 120.400 -0.047 0.000 2.362 366 K HA -0.084 4.237 4.320 0.002 0.000 0.200 366 K C 2.506 179.082 176.600 -0.040 0.000 1.046 366 K CA 1.530 57.795 56.287 -0.038 0.000 0.952 366 K CB -0.070 32.420 32.500 -0.016 0.000 0.753 366 K HN 0.582 nan 8.250 nan 0.000 0.466 367 T N -1.216 113.312 114.554 -0.043 0.000 3.148 367 T HA 0.071 4.422 4.350 0.002 0.000 0.253 367 T C 0.465 175.125 174.700 -0.066 0.000 1.134 367 T CA 0.029 62.106 62.100 -0.038 0.000 1.051 367 T CB 0.170 69.021 68.868 -0.028 0.000 0.959 367 T HN -0.191 nan 8.240 nan 0.000 0.525 368 K N 1.774 122.104 120.400 -0.116 0.000 2.389 368 K HA 0.557 4.879 4.320 0.002 0.000 0.261 368 K C 0.528 176.929 176.600 -0.332 0.000 1.014 368 K CA -0.280 55.888 56.287 -0.198 0.000 0.920 368 K CB 0.943 33.312 32.500 -0.218 0.000 1.149 368 K HN 0.372 nan 8.250 nan 0.000 0.444 369 G N 3.074 111.700 108.800 -0.291 0.000 2.309 369 G HA2 -0.205 3.756 3.960 0.002 0.000 0.183 369 G HA3 -0.205 3.756 3.960 0.002 0.000 0.183 369 G C -0.195 174.717 174.900 0.019 0.000 1.063 369 G CA -0.686 44.235 45.100 -0.299 0.000 0.768 369 G HN 0.482 nan 8.290 nan 0.000 0.490 370 R N 0.182 120.721 120.500 0.065 0.000 2.641 370 R HA 0.424 4.766 4.340 0.002 0.000 0.269 370 R C 0.380 176.780 176.300 0.167 0.000 1.074 370 R CA 0.158 56.327 56.100 0.115 0.000 1.133 370 R CB 0.420 30.797 30.300 0.128 0.000 1.029 370 R HN 0.201 nan 8.270 nan 0.000 0.488 371 T N 2.928 117.564 114.554 0.136 0.000 2.814 371 T HA 0.092 4.443 4.350 0.002 0.000 0.297 371 T C 0.085 174.925 174.700 0.233 0.000 0.956 371 T CA -0.065 62.106 62.100 0.118 0.000 1.123 371 T CB 0.080 69.001 68.868 0.088 0.000 0.902 371 T HN 0.389 nan 8.240 nan 0.000 0.528 372 H N 3.231 122.333 119.070 0.054 0.000 2.482 372 H HA 0.322 4.879 4.556 0.002 0.000 0.344 372 H C -1.703 173.652 175.328 0.044 0.000 1.151 372 H CA -2.166 53.909 56.048 0.045 0.000 1.300 372 H CB 0.793 30.558 29.762 0.005 0.000 1.494 372 H HN 0.456 nan 8.280 nan 0.000 0.542 373 P HA 0.009 nan 4.420 nan 0.000 0.274 373 P C -0.424 176.921 177.300 0.076 0.000 1.237 373 P CA -0.427 62.748 63.100 0.125 0.000 0.793 373 P CB 0.991 32.786 31.700 0.157 0.000 0.977 374 E N 1.554 121.791 120.200 0.063 0.000 2.299 374 E HA 0.166 4.517 4.350 0.002 0.000 0.272 374 E C -0.452 176.166 176.600 0.029 0.000 1.043 374 E CA -0.062 56.364 56.400 0.043 0.000 0.895 374 E CB -0.215 29.512 29.700 0.044 0.000 1.011 374 E HN 0.171 nan 8.360 nan 0.000 0.432 375 I N 3.589 124.163 120.570 0.005 0.000 2.428 375 I HA 0.142 4.313 4.170 0.002 0.000 0.296 375 I C 0.245 176.399 176.117 0.062 0.000 0.985 375 I CA -0.916 60.394 61.300 0.017 0.000 1.260 375 I CB 1.092 39.050 38.000 -0.071 0.000 1.389 375 I HN 0.633 nan 8.210 nan 0.000 0.484 376 D N 4.898 125.356 120.400 0.098 0.000 2.531 376 D HA -0.051 4.590 4.640 0.002 0.000 0.239 376 D C 1.318 177.680 176.300 0.104 0.000 1.144 376 D CA 0.042 54.099 54.000 0.096 0.000 0.869 376 D CB 0.952 41.819 40.800 0.111 0.000 1.160 376 D HN 0.244 nan 8.370 nan 0.000 0.484 377 R N 3.130 123.678 120.500 0.080 0.000 2.117 377 R HA -0.183 4.158 4.340 0.002 0.000 0.243 377 R C 1.655 178.015 176.300 0.099 0.000 1.143 377 R CA 1.291 57.439 56.100 0.081 0.000 0.968 377 R CB -0.696 29.640 30.300 0.061 0.000 0.863 377 R HN 0.641 nan 8.270 nan 0.000 0.444 378 E N 0.677 120.936 120.200 0.098 0.000 2.150 378 E HA -0.086 4.265 4.350 0.002 0.000 0.193 378 E C 1.854 178.558 176.600 0.174 0.000 0.985 378 E CA 0.939 57.403 56.400 0.107 0.000 0.814 378 E CB -0.067 29.674 29.700 0.069 0.000 0.752 378 E HN 0.070 nan 8.360 nan 0.000 0.466 379 V N -0.292 119.752 119.914 0.217 0.000 2.453 379 V HA -0.182 3.939 4.120 0.002 0.000 0.247 379 V C 2.366 178.611 176.094 0.252 0.000 1.048 379 V CA 1.381 63.874 62.300 0.322 0.000 1.049 379 V CB -0.279 31.756 31.823 0.353 0.000 0.672 379 V HN 0.177 nan 8.190 nan 0.000 0.457 380 V N 0.107 120.137 119.914 0.194 0.000 2.343 380 V HA -0.259 3.862 4.120 0.002 0.000 0.247 380 V C 2.583 178.777 176.094 0.166 0.000 1.051 380 V CA 2.371 64.769 62.300 0.164 0.000 1.036 380 V CB -0.754 31.136 31.823 0.112 0.000 0.654 380 V HN 0.500 nan 8.190 nan 0.000 0.451 381 R N 0.138 120.729 120.500 0.152 0.000 2.080 381 R HA -0.180 4.162 4.340 0.002 0.000 0.236 381 R C 2.554 178.954 176.300 0.167 0.000 1.137 381 R CA 1.853 58.038 56.100 0.142 0.000 0.943 381 R CB -0.213 30.157 30.300 0.117 0.000 0.846 381 R HN 0.413 nan 8.270 nan 0.000 0.431 382 R N 0.163 120.780 120.500 0.194 0.000 2.096 382 R HA -0.083 4.258 4.340 0.002 0.000 0.235 382 R C 2.419 178.842 176.300 0.206 0.000 1.127 382 R CA 1.298 57.528 56.100 0.216 0.000 0.968 382 R CB -0.261 30.228 30.300 0.315 0.000 0.861 382 R HN 0.297 nan 8.270 nan 0.000 0.440 383 L N 0.070 121.409 121.223 0.193 0.000 2.056 383 L HA -0.142 4.199 4.340 0.002 0.000 0.207 383 L C 2.556 179.631 176.870 0.342 0.000 1.078 383 L CA 1.315 56.280 54.840 0.208 0.000 0.749 383 L CB -0.278 41.926 42.059 0.242 0.000 0.901 383 L HN 0.171 nan 8.230 nan 0.000 0.433 384 R N -0.162 120.510 120.500 0.287 0.000 2.081 384 R HA -0.226 4.115 4.340 0.002 0.000 0.235 384 R C 2.170 178.619 176.300 0.248 0.000 1.131 384 R CA 1.647 57.915 56.100 0.279 0.000 0.960 384 R CB -0.281 30.140 30.300 0.201 0.000 0.856 384 R HN 0.387 nan 8.270 nan 0.000 0.436 385 E N 0.175 120.496 120.200 0.201 0.000 2.110 385 E HA -0.220 4.131 4.350 0.002 0.000 0.193 385 E C 1.701 178.384 176.600 0.139 0.000 0.988 385 E CA 1.063 57.552 56.400 0.149 0.000 0.804 385 E CB -0.094 29.686 29.700 0.134 0.000 0.745 385 E HN 0.263 nan 8.360 nan 0.000 0.458 386 F N 0.042 120.014 119.950 0.037 0.000 2.102 386 F HA -0.210 4.318 4.527 0.002 0.000 0.298 386 F C 1.627 177.451 175.800 0.040 0.000 1.105 386 F CA 1.463 59.448 58.000 -0.025 0.000 1.239 386 F CB -0.407 38.498 39.000 -0.160 0.000 0.991 386 F HN 0.044 nan 8.300 nan 0.000 0.474 387 Y N 0.424 120.768 120.300 0.074 0.000 2.314 387 Y HA -0.057 4.494 4.550 0.002 0.000 0.293 387 Y C 2.676 178.569 175.900 -0.012 0.000 1.129 387 Y CA 1.421 59.531 58.100 0.016 0.000 1.201 387 Y CB -0.925 37.584 38.460 0.082 0.000 0.999 387 Y HN 0.022 nan 8.280 nan 0.000 0.541 388 R N 0.230 120.817 120.500 0.144 0.000 2.133 388 R HA -0.237 4.105 4.340 0.002 0.000 0.245 388 R C -0.774 175.492 176.300 -0.057 0.000 1.137 388 R CA 2.630 58.773 56.100 0.072 0.000 0.947 388 R CB -1.351 28.990 30.300 0.067 0.000 0.865 388 R HN 0.214 nan 8.270 nan 0.000 0.437 389 P HA -0.144 nan 4.420 nan 0.000 0.215 389 P C 0.786 177.884 177.300 -0.338 0.000 1.153 389 P CA 1.465 64.357 63.100 -0.347 0.000 0.853 389 P CB -0.105 31.244 31.700 -0.585 0.000 0.788 390 F N -0.534 119.336 119.950 -0.133 0.000 2.186 390 F HA -0.127 4.401 4.527 0.002 0.000 0.299 390 F C 2.090 177.856 175.800 -0.056 0.000 1.090 390 F CA 1.137 59.079 58.000 -0.097 0.000 1.307 390 F CB -1.525 37.396 39.000 -0.132 0.000 1.019 390 F HN -0.099 nan 8.300 nan 0.000 0.489 391 N N 0.602 119.350 118.700 0.081 0.000 2.084 391 N HA -0.135 4.606 4.740 0.002 0.000 0.190 391 N C 2.064 177.200 175.510 -0.623 0.000 1.030 391 N CA 1.183 54.169 53.050 -0.107 0.000 0.849 391 N CB -0.790 37.707 38.487 0.017 0.000 1.012 391 N HN 0.242 nan 8.380 nan 0.000 0.423 392 L N 0.941 121.925 121.223 -0.399 0.000 2.131 392 L HA -0.125 4.216 4.340 0.002 0.000 0.210 392 L C 2.410 179.218 176.870 -0.103 0.000 1.092 392 L CA 1.072 55.757 54.840 -0.258 0.000 0.759 392 L CB -0.352 41.683 42.059 -0.039 0.000 0.903 392 L HN 0.243 nan 8.230 nan 0.000 0.435 393 K N 0.174 120.546 120.400 -0.047 0.000 2.057 393 K HA -0.224 4.097 4.320 0.002 0.000 0.206 393 K C 2.224 178.882 176.600 0.098 0.000 1.050 393 K CA 1.315 57.623 56.287 0.036 0.000 0.935 393 K CB -0.170 32.370 32.500 0.066 0.000 0.715 393 K HN 0.083 nan 8.250 nan 0.000 0.439 394 F N 1.057 120.984 119.950 -0.037 0.000 2.134 394 F HA -0.219 4.309 4.527 0.002 0.000 0.299 394 F C 1.525 177.390 175.800 0.108 0.000 1.097 394 F CA 1.370 59.392 58.000 0.036 0.000 1.264 394 F CB -0.342 38.728 39.000 0.116 0.000 1.001 394 F HN 0.046 nan 8.300 nan 0.000 0.479 395 Y N 0.452 120.777 120.300 0.042 0.000 2.181 395 Y HA -0.230 4.321 4.550 0.002 0.000 0.288 395 Y C 2.656 178.468 175.900 -0.146 0.000 1.146 395 Y CA 1.149 59.188 58.100 -0.101 0.000 1.164 395 Y CB -1.549 36.882 38.460 -0.048 0.000 0.982 395 Y HN 0.129 nan 8.280 nan 0.000 0.515 396 Q N -0.214 119.633 119.800 0.078 0.000 2.050 396 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 396 Q C 2.384 178.368 176.000 -0.028 0.000 0.980 396 Q CA 1.620 57.435 55.803 0.020 0.000 0.840 396 Q CB -0.562 28.192 28.738 0.027 0.000 0.898 396 Q HN 0.558 nan 8.270 nan 0.000 0.424 397 M N -0.060 119.506 119.600 -0.058 0.000 2.159 397 M HA -0.132 4.349 4.480 0.002 0.000 0.263 397 M C 2.094 178.306 176.300 -0.147 0.000 1.063 397 M CA 1.967 57.223 55.300 -0.073 0.000 1.110 397 M CB -0.419 32.153 32.600 -0.046 0.000 1.374 397 M HN 0.240 nan 8.290 nan 0.000 0.411 398 T N -3.574 110.790 114.554 -0.317 0.000 3.057 398 T HA 0.316 4.667 4.350 0.002 0.000 0.254 398 T C 1.436 176.071 174.700 -0.108 0.000 1.094 398 T CA 0.525 62.433 62.100 -0.320 0.000 1.088 398 T CB 0.090 68.527 68.868 -0.719 0.000 0.934 398 T HN 0.593 nan 8.240 nan 0.000 0.497 399 G N 0.955 109.704 108.800 -0.084 0.000 2.147 399 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 399 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 399 G C -0.146 174.728 174.900 -0.043 0.000 1.005 399 G CA 0.327 45.402 45.100 -0.043 0.000 0.713 399 G HN 1.023 nan 8.290 nan 0.000 0.515 400 H N -0.328 118.603 119.070 -0.232 0.000 2.947 400 H HA 0.530 5.087 4.556 0.002 0.000 0.354 400 H C -1.468 173.518 175.328 -0.570 0.000 1.085 400 H CA -0.648 55.143 56.048 -0.427 0.000 1.253 400 H CB 1.826 31.228 29.762 -0.599 0.000 1.757 400 H HN 0.048 nan 8.280 nan 0.000 0.523 401 D N 4.731 124.397 120.400 -1.223 0.000 2.347 401 D HA 0.026 4.667 4.640 0.002 0.000 0.235 401 D C 0.132 175.502 176.300 -1.551 0.000 1.149 401 D CA -0.163 52.950 54.000 -1.478 0.000 0.850 401 D CB 0.316 40.521 40.800 -0.991 0.000 1.061 401 D HN 0.521 nan 8.370 nan 0.000 0.487 402 F N 1.677 120.812 119.950 -1.358 0.000 2.802 402 F HA 0.147 4.676 4.527 0.002 0.000 0.300 402 F C 2.219 177.501 175.800 -0.863 0.000 1.168 402 F CA 0.551 57.974 58.000 -0.962 0.000 1.433 402 F CB 0.112 38.349 39.000 -1.272 0.000 1.115 402 F HN 0.671 nan 8.300 nan 0.000 0.582 403 G N -0.808 107.603 108.800 -0.649 0.000 2.155 403 G HA2 -0.290 3.671 3.960 0.002 0.000 0.257 403 G HA3 -0.290 3.671 3.960 0.002 0.000 0.257 403 G C 0.849 175.771 174.900 0.038 0.000 0.983 403 G CA 0.309 45.250 45.100 -0.264 0.000 0.676 403 G HN 0.417 nan 8.290 nan 0.000 0.528 404 W N 0.364 121.812 121.300 0.245 0.000 2.699 404 W HA 0.222 4.883 4.660 0.002 0.000 0.249 404 W C 1.038 177.673 176.519 0.194 0.000 1.280 404 W CA 0.840 58.322 57.345 0.227 0.000 1.345 404 W CB -0.136 29.484 29.460 0.266 0.000 1.128 404 W HN 0.366 nan 8.180 nan 0.000 0.642 405 D N -1.224 119.405 120.400 0.381 0.000 2.513 405 D HA 0.312 4.953 4.640 0.002 0.000 0.222 405 D C 1.206 177.601 176.300 0.160 0.000 1.210 405 D CA 0.651 54.813 54.000 0.272 0.000 0.825 405 D CB 1.411 42.395 40.800 0.306 0.000 1.037 405 D HN 0.035 nan 8.370 nan 0.000 0.506 406 G N 0.000 108.867 108.800 0.112 0.000 5.446 406 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 406 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 406 G CA 0.000 45.129 45.100 0.049 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925