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 2auj_1_D DATA FIRST_RESID 153 DATA SEQUENCE LTDEEYRELR YGKQETYPLP AGVDALVKDG EEVVKGQELA PGVVSRMDGV DATA SEQUENCE ALYRFPRRVR VDYLRKERAA LRIPLSAWVE KEAYRPGEVL AELSEPYLFR DATA SEQUENCE AEESGVVELK DLAEGHLIYL RQEEEVVARY FLPAGMTPLV VEGEIVEVGQ DATA SEQUENCE PLAEGKGLLR LPRHMTAKEV EAEEEGDSVH LTLFLEWTEP KDYKVAPHMN DATA SEQUENCE VIVPEGAKVQ AGEKIVAAID PEEEVIAEAE GVVHLHEPAS ILVVKARVYP DATA SEQUENCE FEDDVEVTTG DRVAPGDVLA DGGKVKSEIY GRVEVDLVRN VVRVVESY 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 153 L HA 0.000 nan 4.340 nan 0.000 0.249 153 L C 0.000 176.892 176.870 0.037 0.000 1.165 153 L CA 0.000 54.861 54.840 0.036 0.000 0.813 153 L CB 0.000 42.075 42.059 0.027 0.000 0.961 154 T N 0.987 115.575 114.554 0.056 0.000 2.870 154 T HA 0.202 4.550 4.350 -0.002 0.000 0.300 154 T C 1.196 175.948 174.700 0.086 0.000 0.989 154 T CA 0.581 62.715 62.100 0.057 0.000 1.139 154 T CB 1.030 69.931 68.868 0.056 0.000 0.920 154 T HN 0.793 nan 8.240 nan 0.000 0.537 155 D N 1.896 122.332 120.400 0.059 0.000 2.203 155 D HA -0.143 4.496 4.640 -0.002 0.000 0.199 155 D C 1.769 178.155 176.300 0.143 0.000 0.997 155 D CA 1.304 55.348 54.000 0.073 0.000 0.863 155 D CB 0.390 41.215 40.800 0.042 0.000 0.928 155 D HN 0.571 nan 8.370 nan 0.000 0.458 156 E N 0.434 120.702 120.200 0.112 0.000 2.030 156 E HA -0.064 4.284 4.350 -0.002 0.000 0.189 156 E C 2.081 178.757 176.600 0.126 0.000 0.974 156 E CA 0.316 56.782 56.400 0.110 0.000 0.807 156 E CB -0.559 29.182 29.700 0.068 0.000 0.771 156 E HN 0.472 nan 8.360 nan 0.000 0.451 157 E N 0.391 120.656 120.200 0.108 0.000 2.284 157 E HA -0.226 4.123 4.350 -0.002 0.000 0.200 157 E C 1.869 178.541 176.600 0.120 0.000 1.008 157 E CA 0.993 57.450 56.400 0.095 0.000 0.829 157 E CB -0.306 29.442 29.700 0.079 0.000 0.744 157 E HN 0.303 nan 8.360 nan 0.000 0.491 158 Y N 1.352 121.676 120.300 0.041 0.000 2.153 158 Y HA -0.137 4.412 4.550 -0.002 0.000 0.289 158 Y C 2.250 178.189 175.900 0.065 0.000 1.127 158 Y CA 1.449 59.572 58.100 0.040 0.000 1.131 158 Y CB 0.056 38.542 38.460 0.043 0.000 0.995 158 Y HN -0.201 nan 8.280 nan 0.000 0.505 159 R N 0.288 120.860 120.500 0.120 0.000 2.127 159 R HA -0.200 4.138 4.340 -0.002 0.000 0.238 159 R C 2.283 178.616 176.300 0.055 0.000 1.134 159 R CA 1.721 57.899 56.100 0.129 0.000 0.975 159 R CB -0.289 30.146 30.300 0.224 0.000 0.865 159 R HN 0.524 nan 8.270 nan 0.000 0.447 160 E N 0.712 120.931 120.200 0.032 0.000 2.072 160 E HA -0.135 4.213 4.350 -0.002 0.000 0.190 160 E C 1.875 178.460 176.600 -0.024 0.000 0.982 160 E CA 0.708 57.123 56.400 0.025 0.000 0.803 160 E CB 0.128 29.851 29.700 0.038 0.000 0.755 160 E HN 0.275 nan 8.360 nan 0.000 0.453 161 L N 0.225 121.399 121.223 -0.082 0.000 2.005 161 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 161 L C 2.921 179.670 176.870 -0.201 0.000 1.072 161 L CA 1.274 56.048 54.840 -0.109 0.000 0.744 161 L CB -0.421 41.568 42.059 -0.117 0.000 0.895 161 L HN 0.140 nan 8.230 nan 0.000 0.433 162 R N -0.463 119.794 120.500 -0.406 0.000 2.064 162 R HA -0.177 4.161 4.340 -0.002 0.000 0.228 162 R C 2.159 178.157 176.300 -0.502 0.000 1.144 162 R CA 1.894 57.638 56.100 -0.594 0.000 0.932 162 R CB -0.261 29.396 30.300 -1.072 0.000 0.833 162 R HN 0.261 nan 8.270 nan 0.000 0.429 163 Y N -0.818 119.401 120.300 -0.135 0.000 2.478 163 Y HA 0.349 4.898 4.550 -0.003 0.000 0.261 163 Y C 0.855 176.736 175.900 -0.032 0.000 1.127 163 Y CA 0.217 58.281 58.100 -0.061 0.000 1.288 163 Y CB 1.057 39.493 38.460 -0.041 0.000 1.084 163 Y HN 0.456 nan 8.280 nan 0.000 0.530 164 G N 0.867 109.722 108.800 0.091 0.000 2.570 164 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.686 164 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.686 164 G C -1.365 173.575 174.900 0.067 0.000 1.257 164 G CA -1.255 43.885 45.100 0.067 0.000 0.846 164 G HN 0.071 nan 8.290 nan 0.000 0.627 165 K N 0.736 121.169 120.400 0.054 0.000 2.383 165 K HA 0.554 4.872 4.320 -0.002 0.000 0.286 165 K C 0.301 176.936 176.600 0.058 0.000 1.051 165 K CA 0.476 56.796 56.287 0.054 0.000 0.974 165 K CB 0.283 32.813 32.500 0.051 0.000 0.968 165 K HN 0.568 nan 8.250 nan 0.000 0.475 166 Q N 3.354 123.188 119.800 0.057 0.000 2.345 166 Q HA 0.364 4.702 4.340 -0.002 0.000 0.275 166 Q C -1.284 174.747 176.000 0.053 0.000 1.063 166 Q CA -0.866 54.973 55.803 0.060 0.000 0.819 166 Q CB 2.604 31.369 28.738 0.046 0.000 1.356 166 Q HN 0.608 nan 8.270 nan 0.000 0.418 167 E N 1.090 121.340 120.200 0.083 0.000 2.321 167 E HA 0.363 4.711 4.350 -0.002 0.000 0.278 167 E C -1.342 175.280 176.600 0.037 0.000 0.902 167 E CA -0.507 55.898 56.400 0.009 0.000 0.758 167 E CB 2.468 32.165 29.700 -0.006 0.000 1.213 167 E HN 0.326 nan 8.360 nan 0.000 0.426 168 T N 1.761 116.248 114.554 -0.113 0.000 2.875 168 T HA 0.435 4.784 4.350 -0.002 0.000 0.284 168 T C -1.175 173.392 174.700 -0.221 0.000 0.995 168 T CA -0.269 61.814 62.100 -0.028 0.000 1.060 168 T CB 0.294 69.149 68.868 -0.021 0.000 0.967 168 T HN 0.238 nan 8.240 nan 0.000 0.476 169 Y N 2.628 122.916 120.300 -0.020 0.000 2.327 169 Y HA 0.382 4.931 4.550 -0.001 0.000 0.325 169 Y C -2.384 173.499 175.900 -0.028 0.000 0.999 169 Y CA -2.674 55.414 58.100 -0.021 0.000 1.195 169 Y CB 1.357 39.800 38.460 -0.028 0.000 1.132 169 Y HN 0.453 nan 8.280 nan 0.000 0.455 170 P HA 0.338 nan 4.420 nan 0.000 0.276 170 P C -0.860 176.470 177.300 0.050 0.000 1.244 170 P CA -0.315 62.819 63.100 0.057 0.000 0.801 170 P CB 1.176 32.898 31.700 0.037 0.000 1.006 171 L N 2.741 123.981 121.223 0.029 0.000 2.410 171 L HA 0.432 4.771 4.340 -0.002 0.000 0.270 171 L C -2.210 174.671 176.870 0.018 0.000 0.983 171 L CA -2.234 52.613 54.840 0.012 0.000 0.822 171 L CB 2.265 44.311 42.059 -0.023 0.000 1.285 171 L HN 0.246 nan 8.230 nan 0.000 0.409 172 P HA 0.105 nan 4.420 nan 0.000 0.267 172 P C -0.133 177.177 177.300 0.017 0.000 1.209 172 P CA -0.222 62.888 63.100 0.017 0.000 0.763 172 P CB 1.009 32.718 31.700 0.014 0.000 0.816 173 A N 3.607 126.440 122.820 0.022 0.000 2.642 173 A HA 0.225 4.543 4.320 -0.002 0.000 0.228 173 A C 1.702 179.299 177.584 0.022 0.000 1.045 173 A CA 1.048 53.100 52.037 0.026 0.000 0.760 173 A CB -1.301 17.714 19.000 0.025 0.000 0.958 173 A HN 1.032 nan 8.150 nan 0.000 0.505 174 G N -0.155 108.661 108.800 0.027 0.000 2.205 174 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.269 174 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.269 174 G C 0.310 175.221 174.900 0.017 0.000 0.977 174 G CA 0.553 45.667 45.100 0.023 0.000 0.652 174 G HN 1.603 nan 8.290 nan 0.000 0.539 175 V N 1.156 121.079 119.914 0.015 0.000 2.481 175 V HA 0.496 4.614 4.120 -0.002 0.000 0.286 175 V C 0.283 176.384 176.094 0.011 0.000 1.042 175 V CA -0.778 61.527 62.300 0.008 0.000 0.928 175 V CB 1.877 33.702 31.823 0.003 0.000 0.986 175 V HN 0.349 nan 8.190 nan 0.000 0.462 176 D N 2.408 122.819 120.400 0.018 0.000 2.181 176 D HA 0.573 5.211 4.640 -0.002 0.000 0.248 176 D C -0.040 176.275 176.300 0.025 0.000 1.020 176 D CA -0.248 53.779 54.000 0.045 0.000 0.891 176 D CB 2.317 43.158 40.800 0.069 0.000 1.187 176 D HN 0.668 nan 8.370 nan 0.000 0.443 177 A N 2.732 125.566 122.820 0.024 0.000 2.313 177 A HA 0.329 4.647 4.320 -0.002 0.000 0.261 177 A C 0.772 178.387 177.584 0.053 0.000 1.090 177 A CA -0.207 51.828 52.037 -0.003 0.000 0.807 177 A CB 0.361 19.317 19.000 -0.072 0.000 1.055 177 A HN 0.659 nan 8.150 nan 0.000 0.492 178 L N 0.806 122.044 121.223 0.026 0.000 2.872 178 L HA 0.289 4.628 4.340 -0.002 0.000 0.245 178 L C -0.801 176.089 176.870 0.034 0.000 1.211 178 L CA 0.054 54.911 54.840 0.028 0.000 1.013 178 L CB -0.248 41.813 42.059 0.002 0.000 1.326 178 L HN 0.357 nan 8.230 nan 0.000 0.525 179 V N -0.969 118.988 119.914 0.070 0.000 3.087 179 V HA 0.390 4.509 4.120 -0.002 0.000 0.306 179 V C -0.529 175.653 176.094 0.147 0.000 1.187 179 V CA -1.134 61.211 62.300 0.074 0.000 0.999 179 V CB 2.931 34.782 31.823 0.046 0.000 1.049 179 V HN -0.021 nan 8.190 nan 0.000 0.431 180 K N 1.105 121.532 120.400 0.043 0.000 2.118 180 K HA 0.260 4.579 4.320 -0.002 0.000 0.264 180 K C 0.838 177.315 176.600 -0.205 0.000 1.000 180 K CA -0.503 55.730 56.287 -0.090 0.000 0.929 180 K CB 1.048 33.482 32.500 -0.110 0.000 1.021 180 K HN 0.781 nan 8.250 nan 0.000 0.463 181 D N 1.564 121.523 120.400 -0.736 0.000 2.248 181 D HA -0.190 4.449 4.640 -0.002 0.000 0.191 181 D C 0.759 176.929 176.300 -0.217 0.000 1.013 181 D CA 1.809 55.345 54.000 -0.774 0.000 0.883 181 D CB 0.145 40.493 40.800 -0.753 0.000 0.915 181 D HN 0.798 nan 8.370 nan 0.000 0.448 182 G N 0.071 108.771 108.800 -0.167 0.000 4.543 182 G HA2 0.153 4.112 3.960 -0.002 0.000 0.286 182 G HA3 0.153 4.112 3.960 -0.002 0.000 0.286 182 G C -0.104 174.751 174.900 -0.076 0.000 1.112 182 G CA -0.418 44.627 45.100 -0.093 0.000 0.870 182 G HN 0.180 nan 8.290 nan 0.000 0.540 183 E N 0.905 121.068 120.200 -0.061 0.000 2.390 183 E HA 0.147 4.496 4.350 -0.002 0.000 0.261 183 E C -0.255 176.314 176.600 -0.052 0.000 1.076 183 E CA -0.328 56.040 56.400 -0.054 0.000 0.905 183 E CB 0.678 30.357 29.700 -0.035 0.000 0.984 183 E HN 0.063 nan 8.360 nan 0.000 0.427 184 E N 2.025 122.187 120.200 -0.062 0.000 2.257 184 E HA 0.142 4.491 4.350 -0.002 0.000 0.278 184 E C -0.899 175.668 176.600 -0.055 0.000 1.049 184 E CA -0.077 56.283 56.400 -0.067 0.000 0.876 184 E CB 1.373 31.024 29.700 -0.081 0.000 1.035 184 E HN 0.182 nan 8.360 nan 0.000 0.419 185 V N 3.633 123.514 119.914 -0.055 0.000 2.680 185 V HA 0.337 4.456 4.120 -0.002 0.000 0.309 185 V C 0.179 176.242 176.094 -0.051 0.000 1.052 185 V CA -0.835 61.431 62.300 -0.058 0.000 0.908 185 V CB 2.293 34.070 31.823 -0.078 0.000 1.001 185 V HN 0.364 nan 8.190 nan 0.000 0.431 186 V N 3.212 123.099 119.914 -0.046 0.000 2.732 186 V HA 0.388 4.507 4.120 -0.002 0.000 0.310 186 V C 0.318 176.393 176.094 -0.031 0.000 1.053 186 V CA -1.009 61.271 62.300 -0.033 0.000 0.957 186 V CB 1.911 33.719 31.823 -0.025 0.000 1.018 186 V HN 0.868 nan 8.190 nan 0.000 0.452 187 K N 2.200 122.591 120.400 -0.014 0.000 2.466 187 K HA 0.243 4.562 4.320 -0.002 0.000 0.278 187 K C 1.098 177.695 176.600 -0.005 0.000 1.048 187 K CA 1.240 57.526 56.287 -0.002 0.000 1.088 187 K CB -0.162 32.346 32.500 0.013 0.000 0.884 187 K HN 1.093 nan 8.250 nan 0.000 0.478 188 G N 2.631 111.428 108.800 -0.006 0.000 2.254 188 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.225 188 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.225 188 G C 0.078 174.966 174.900 -0.018 0.000 1.003 188 G CA 0.100 45.198 45.100 -0.004 0.000 0.622 188 G HN 0.654 nan 8.290 nan 0.000 0.507 189 Q N 1.210 120.989 119.800 -0.035 0.000 2.337 189 Q HA 0.342 4.681 4.340 -0.002 0.000 0.270 189 Q C -0.045 175.918 176.000 -0.061 0.000 1.002 189 Q CA 0.033 55.810 55.803 -0.044 0.000 0.888 189 Q CB 0.257 28.965 28.738 -0.051 0.000 1.222 189 Q HN 0.546 nan 8.270 nan 0.000 0.400 190 E N 3.781 123.954 120.200 -0.046 0.000 2.299 190 E HA 0.006 4.354 4.350 -0.002 0.000 0.272 190 E C 0.282 176.843 176.600 -0.066 0.000 1.043 190 E CA -0.046 56.326 56.400 -0.048 0.000 0.895 190 E CB 0.642 30.326 29.700 -0.026 0.000 1.011 190 E HN 0.609 nan 8.360 nan 0.000 0.432 191 L N 2.120 123.284 121.223 -0.099 0.000 2.567 191 L HA 0.310 4.649 4.340 -0.002 0.000 0.225 191 L C 0.610 177.436 176.870 -0.073 0.000 1.119 191 L CA -0.067 54.705 54.840 -0.113 0.000 0.871 191 L CB 0.073 42.005 42.059 -0.213 0.000 1.036 191 L HN 0.457 nan 8.230 nan 0.000 0.459 192 A N -1.167 121.624 122.820 -0.049 0.000 2.581 192 A HA 0.420 4.738 4.320 -0.002 0.000 0.294 192 A C -2.226 175.349 177.584 -0.015 0.000 1.035 192 A CA -0.784 51.236 52.037 -0.029 0.000 0.684 192 A CB 0.264 19.243 19.000 -0.036 0.000 1.282 192 A HN -0.203 nan 8.150 nan 0.000 0.417 193 P HA -0.290 nan 4.420 nan 0.000 0.219 193 P C 1.578 178.879 177.300 0.001 0.000 1.159 193 P CA 2.950 66.048 63.100 -0.003 0.000 0.944 193 P CB -0.137 31.562 31.700 -0.001 0.000 0.792 194 G N -0.273 108.531 108.800 0.006 0.000 2.394 194 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.215 194 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.215 194 G C 0.652 175.566 174.900 0.024 0.000 1.165 194 G CA 0.352 45.461 45.100 0.014 0.000 0.784 194 G HN 0.265 nan 8.290 nan 0.000 0.535 195 V N 0.398 120.328 119.914 0.026 0.000 2.732 195 V HA 0.511 4.630 4.120 -0.002 0.000 0.297 195 V C -0.151 175.950 176.094 0.011 0.000 1.060 195 V CA -0.590 61.739 62.300 0.049 0.000 1.038 195 V CB 1.701 33.564 31.823 0.067 0.000 1.003 195 V HN -0.027 nan 8.190 nan 0.000 0.481 196 V N 2.540 122.475 119.914 0.036 0.000 2.668 196 V HA 0.348 4.467 4.120 -0.002 0.000 0.304 196 V C 0.075 176.158 176.094 -0.019 0.000 1.071 196 V CA -0.387 61.907 62.300 -0.010 0.000 0.894 196 V CB 2.160 33.995 31.823 0.020 0.000 1.008 196 V HN 0.988 nan 8.190 nan 0.000 0.425 197 S N 4.166 119.769 115.700 -0.161 0.000 2.572 197 S HA 0.273 4.742 4.470 -0.002 0.000 0.279 197 S C 0.947 175.562 174.600 0.025 0.000 1.341 197 S CA 0.028 58.097 58.200 -0.219 0.000 1.043 197 S CB 0.481 63.528 63.200 -0.254 0.000 0.887 197 S HN 0.714 nan 8.310 nan 0.000 0.516 198 R N 1.941 122.533 120.500 0.152 0.000 2.437 198 R HA 0.306 4.645 4.340 -0.002 0.000 0.257 198 R C 0.140 176.495 176.300 0.092 0.000 0.927 198 R CA 0.126 56.306 56.100 0.134 0.000 1.078 198 R CB 0.130 30.533 30.300 0.171 0.000 1.161 198 R HN 0.733 nan 8.270 nan 0.000 0.529 199 M N -1.491 118.156 119.600 0.077 0.000 2.618 199 M HA 0.518 4.997 4.480 -0.002 0.000 0.281 199 M C -1.694 174.616 176.300 0.016 0.000 1.267 199 M CA -1.106 54.226 55.300 0.052 0.000 0.845 199 M CB 2.021 34.667 32.600 0.077 0.000 1.732 199 M HN -0.324 nan 8.290 nan 0.000 0.461 200 D N 0.364 120.772 120.400 0.012 0.000 2.312 200 D HA 0.791 5.430 4.640 -0.002 0.000 0.248 200 D C 0.253 176.550 176.300 -0.006 0.000 1.086 200 D CA 0.568 54.564 54.000 -0.006 0.000 0.948 200 D CB 1.787 42.584 40.800 -0.005 0.000 1.162 200 D HN 0.949 nan 8.370 nan 0.000 0.446 201 G N -0.847 107.939 108.800 -0.022 0.000 2.356 201 G HA2 0.215 4.174 3.960 -0.002 0.000 0.266 201 G HA3 0.215 4.174 3.960 -0.002 0.000 0.266 201 G C -1.747 173.132 174.900 -0.035 0.000 1.312 201 G CA -0.659 44.429 45.100 -0.020 0.000 0.922 201 G HN 0.382 nan 8.290 nan 0.000 0.480 202 V N 0.911 120.810 119.914 -0.025 0.000 2.495 202 V HA 0.733 4.851 4.120 -0.002 0.000 0.298 202 V C 0.663 176.747 176.094 -0.016 0.000 1.031 202 V CA -0.087 62.195 62.300 -0.030 0.000 0.871 202 V CB 1.169 32.974 31.823 -0.030 0.000 0.988 202 V HN 1.687 nan 8.190 nan 0.000 0.432 203 A N 6.593 129.402 122.820 -0.017 0.000 2.276 203 A HA 0.809 5.128 4.320 -0.002 0.000 0.300 203 A C -0.583 177.032 177.584 0.052 0.000 1.235 203 A CA -0.289 51.752 52.037 0.007 0.000 0.867 203 A CB 0.102 19.106 19.000 0.006 0.000 1.137 203 A HN 0.804 nan 8.150 nan 0.000 0.527 204 L N 2.419 123.681 121.223 0.066 0.000 2.365 204 L HA 0.400 4.739 4.340 -0.002 0.000 0.273 204 L C -1.092 175.869 176.870 0.152 0.000 1.000 204 L CA -0.921 53.969 54.840 0.083 0.000 0.819 204 L CB 1.356 43.427 42.059 0.020 0.000 1.284 204 L HN 0.593 nan 8.230 nan 0.000 0.418 205 Y N 2.537 122.767 120.300 -0.117 0.000 2.359 205 Y HA 0.262 4.811 4.550 -0.001 0.000 0.334 205 Y C 0.453 176.192 175.900 -0.268 0.000 1.058 205 Y CA -0.479 57.531 58.100 -0.151 0.000 1.244 205 Y CB 0.611 39.000 38.460 -0.119 0.000 1.187 205 Y HN 0.317 nan 8.280 nan 0.000 0.510 206 R N 4.772 125.077 120.500 -0.323 0.000 2.229 206 R HA 0.238 4.577 4.340 -0.002 0.000 0.332 206 R C -0.920 174.829 176.300 -0.919 0.000 0.989 206 R CA -0.944 54.597 56.100 -0.933 0.000 0.842 206 R CB 0.247 29.931 30.300 -1.027 0.000 1.119 206 R HN 0.729 nan 8.270 nan 0.000 0.456 207 F N 1.457 121.444 119.950 0.063 0.000 2.119 207 F HA -0.200 4.326 4.527 -0.001 0.000 0.198 207 F C -1.946 173.891 175.800 0.061 0.000 1.017 207 F CA -0.750 57.283 58.000 0.056 0.000 0.825 207 F CB -1.402 37.622 39.000 0.039 0.000 1.004 207 F HN 0.345 nan 8.300 nan 0.000 0.775 208 P HA 0.298 nan 4.420 nan 0.000 0.281 208 P C 0.081 177.477 177.300 0.160 0.000 1.249 208 P CA -0.520 62.681 63.100 0.168 0.000 0.810 208 P CB 1.629 33.464 31.700 0.225 0.000 1.008 209 R N 0.059 120.645 120.500 0.142 0.000 2.282 209 R HA 0.228 4.566 4.340 -0.002 0.000 0.195 209 R C 1.097 177.477 176.300 0.133 0.000 0.909 209 R CA 0.433 56.609 56.100 0.128 0.000 1.039 209 R CB 0.070 30.433 30.300 0.107 0.000 1.015 209 R HN 0.412 nan 8.270 nan 0.000 0.513 210 R N 0.457 121.052 120.500 0.160 0.000 2.513 210 R HA 0.464 4.803 4.340 -0.002 0.000 0.301 210 R C -1.456 174.979 176.300 0.225 0.000 0.968 210 R CA -0.466 55.742 56.100 0.181 0.000 0.872 210 R CB 1.662 32.064 30.300 0.170 0.000 1.177 210 R HN -0.124 nan 8.270 nan 0.000 0.444 211 V N 5.367 125.418 119.914 0.228 0.000 2.378 211 V HA 0.397 4.515 4.120 -0.002 0.000 0.288 211 V C -0.162 176.112 176.094 0.301 0.000 1.016 211 V CA -0.728 61.703 62.300 0.218 0.000 0.840 211 V CB 1.428 33.328 31.823 0.129 0.000 0.994 211 V HN 0.692 nan 8.190 nan 0.000 0.431 212 R N 4.313 125.006 120.500 0.320 0.000 2.368 212 R HA 0.703 5.041 4.340 -0.002 0.000 0.302 212 R C -1.497 174.904 176.300 0.169 0.000 1.002 212 R CA -0.357 55.903 56.100 0.267 0.000 0.929 212 R CB 1.674 32.161 30.300 0.312 0.000 1.073 212 R HN 0.464 nan 8.270 nan 0.000 0.464 213 V N 4.468 124.410 119.914 0.046 0.000 2.326 213 V HA 0.159 4.278 4.120 -0.002 0.000 0.281 213 V C -0.865 175.046 176.094 -0.305 0.000 1.015 213 V CA -0.836 61.337 62.300 -0.213 0.000 0.823 213 V CB 1.359 32.876 31.823 -0.511 0.000 1.009 213 V HN 0.808 nan 8.190 nan 0.000 0.436 214 D N 4.335 124.687 120.400 -0.081 0.000 2.398 214 D HA 0.154 4.793 4.640 -0.002 0.000 0.250 214 D C -0.092 176.184 176.300 -0.040 0.000 1.287 214 D CA 0.387 54.382 54.000 -0.008 0.000 0.992 214 D CB -0.006 40.867 40.800 0.122 0.000 1.071 214 D HN 0.475 nan 8.370 nan 0.000 0.514 215 Y N 1.431 121.759 120.300 0.047 0.000 2.442 215 Y HA 0.101 4.650 4.550 -0.003 0.000 0.330 215 Y C 0.806 176.654 175.900 -0.086 0.000 1.129 215 Y CA -0.849 57.245 58.100 -0.010 0.000 1.365 215 Y CB 0.660 39.119 38.460 -0.001 0.000 1.233 215 Y HN 0.124 nan 8.280 nan 0.000 0.529 216 L N 5.728 126.992 121.223 0.068 0.000 2.331 216 L HA 0.318 4.657 4.340 -0.002 0.000 0.278 216 L C -0.210 176.497 176.870 -0.272 0.000 1.106 216 L CA -0.072 54.705 54.840 -0.106 0.000 0.824 216 L CB 0.272 42.293 42.059 -0.064 0.000 1.142 216 L HN 0.491 nan 8.230 nan 0.000 0.443 217 R N 3.603 123.752 120.500 -0.586 0.000 2.562 217 R HA 0.623 4.962 4.340 -0.002 0.000 0.298 217 R C -0.973 174.780 176.300 -0.912 0.000 0.961 217 R CA -0.840 54.694 56.100 -0.944 0.000 0.881 217 R CB 1.784 30.913 30.300 -1.953 0.000 1.159 217 R HN 0.464 nan 8.270 nan 0.000 0.450 218 K N 1.473 121.517 120.400 -0.593 0.000 2.565 218 K HA 0.333 4.651 4.320 -0.002 0.000 0.249 218 K C -1.014 175.477 176.600 -0.182 0.000 0.958 218 K CA -0.659 55.368 56.287 -0.434 0.000 0.806 218 K CB 2.529 34.866 32.500 -0.272 0.000 1.194 218 K HN 0.400 nan 8.250 nan 0.000 0.434 219 E N 1.734 121.878 120.200 -0.093 0.000 2.393 219 E HA 0.381 4.730 4.350 -0.002 0.000 0.273 219 E C -1.707 174.915 176.600 0.038 0.000 0.918 219 E CA -0.865 55.585 56.400 0.083 0.000 0.773 219 E CB 1.787 31.635 29.700 0.247 0.000 1.275 219 E HN 0.390 nan 8.360 nan 0.000 0.451 220 R N 1.996 122.561 120.500 0.107 0.000 2.360 220 R HA 0.830 5.168 4.340 -0.002 0.000 0.318 220 R C -1.364 174.970 176.300 0.056 0.000 0.950 220 R CA -0.382 55.793 56.100 0.125 0.000 0.837 220 R CB 1.018 31.438 30.300 0.199 0.000 1.165 220 R HN 0.532 nan 8.270 nan 0.000 0.458 221 A N 2.683 125.520 122.820 0.029 0.000 2.437 221 A HA 0.912 5.231 4.320 -0.002 0.000 0.292 221 A C -1.426 176.202 177.584 0.073 0.000 1.173 221 A CA -0.621 51.439 52.037 0.039 0.000 0.785 221 A CB 1.802 20.821 19.000 0.032 0.000 1.351 221 A HN 0.754 nan 8.150 nan 0.000 0.431 222 A N -0.644 122.251 122.820 0.126 0.000 2.380 222 A HA 0.820 5.138 4.320 -0.002 0.000 0.315 222 A C -1.372 176.162 177.584 -0.084 0.000 1.101 222 A CA -0.447 51.598 52.037 0.013 0.000 0.771 222 A CB 1.420 20.455 19.000 0.059 0.000 1.287 222 A HN 1.826 nan 8.150 nan 0.000 0.436 223 L N 0.335 121.379 121.223 -0.298 0.000 2.409 223 L HA 0.861 5.200 4.340 -0.002 0.000 0.262 223 L C -0.753 175.945 176.870 -0.287 0.000 0.992 223 L CA -0.375 54.195 54.840 -0.451 0.000 0.817 223 L CB 2.186 44.016 42.059 -0.381 0.000 1.350 223 L HN 0.760 nan 8.230 nan 0.000 0.411 224 R N 4.410 124.898 120.500 -0.020 0.000 2.409 224 R HA 0.849 5.188 4.340 -0.002 0.000 0.313 224 R C -1.345 175.089 176.300 0.223 0.000 0.953 224 R CA -0.372 55.865 56.100 0.228 0.000 0.849 224 R CB 0.867 31.468 30.300 0.501 0.000 1.171 224 R HN 0.733 nan 8.270 nan 0.000 0.458 225 I N -0.321 120.213 120.570 -0.061 0.000 3.095 225 I HA 0.709 4.878 4.170 -0.002 0.000 0.310 225 I C -2.619 173.288 176.117 -0.351 0.000 1.196 225 I CA -3.287 57.822 61.300 -0.319 0.000 0.985 225 I CB 2.907 40.757 38.000 -0.250 0.000 1.250 225 I HN 0.401 nan 8.210 nan 0.000 0.446 226 P HA 0.092 nan 4.420 nan 0.000 0.266 226 P C 0.583 177.828 177.300 -0.092 0.000 1.215 226 P CA -0.234 62.709 63.100 -0.263 0.000 0.763 226 P CB 0.664 32.193 31.700 -0.285 0.000 0.806 227 L N 4.178 125.383 121.223 -0.031 0.000 2.089 227 L HA -0.258 4.081 4.340 -0.002 0.000 0.213 227 L C 1.779 178.729 176.870 0.133 0.000 1.079 227 L CA 2.187 57.070 54.840 0.072 0.000 0.758 227 L CB -1.245 40.852 42.059 0.063 0.000 0.891 227 L HN 0.231 nan 8.230 nan 0.000 0.433 228 S N -0.699 115.037 115.700 0.061 0.000 2.428 228 S HA 0.032 4.501 4.470 -0.002 0.000 0.230 228 S C 1.893 176.528 174.600 0.057 0.000 1.014 228 S CA 0.809 59.042 58.200 0.054 0.000 0.957 228 S CB -0.348 62.865 63.200 0.022 0.000 0.784 228 S HN 0.657 nan 8.310 nan 0.000 0.499 229 A N -0.042 122.807 122.820 0.049 0.000 2.195 229 A HA 0.163 4.482 4.320 -0.002 0.000 0.210 229 A C 0.496 178.161 177.584 0.135 0.000 1.165 229 A CA -0.379 51.685 52.037 0.046 0.000 0.806 229 A CB -0.306 18.679 19.000 -0.024 0.000 0.847 229 A HN 0.536 nan 8.150 nan 0.000 0.482 230 W N 0.072 121.348 121.300 -0.040 0.000 2.170 230 W HA 0.325 4.985 4.660 -0.001 0.000 0.342 230 W C -0.324 176.215 176.519 0.033 0.000 1.294 230 W CA 0.030 57.370 57.345 -0.007 0.000 1.246 230 W CB 0.681 30.141 29.460 0.000 0.000 1.156 230 W HN -0.122 nan 8.180 nan 0.000 0.572 231 V N 6.511 126.283 119.914 -0.235 0.000 2.435 231 V HA 0.006 4.125 4.120 -0.002 0.000 0.263 231 V C 0.215 175.874 176.094 -0.725 0.000 1.087 231 V CA -0.832 61.264 62.300 -0.340 0.000 1.253 231 V CB -0.336 31.471 31.823 -0.027 0.000 1.462 231 V HN 0.572 nan 8.190 nan 0.000 0.547 232 E N 3.331 122.565 120.200 -1.610 0.000 3.250 232 E HA -0.113 4.236 4.350 -0.002 0.000 0.244 232 E C -0.246 175.954 176.600 -0.666 0.000 0.931 232 E CA 0.959 56.304 56.400 -1.757 0.000 0.954 232 E CB 0.243 29.028 29.700 -1.526 0.000 0.894 232 E HN 0.518 nan 8.360 nan 0.000 0.560 233 K N 3.743 123.935 120.400 -0.346 0.000 2.536 233 K HA 0.116 4.435 4.320 -0.002 0.000 0.269 233 K C -0.252 176.306 176.600 -0.071 0.000 0.965 233 K CA -0.681 55.395 56.287 -0.352 0.000 0.860 233 K CB 1.548 33.526 32.500 -0.870 0.000 1.423 233 K HN 0.455 nan 8.250 nan 0.000 0.438 234 E N 0.379 120.534 120.200 -0.074 0.000 2.474 234 E HA 0.188 4.537 4.350 -0.002 0.000 0.195 234 E C -0.941 175.708 176.600 0.082 0.000 1.039 234 E CA -0.093 56.344 56.400 0.062 0.000 0.881 234 E CB 0.698 30.419 29.700 0.033 0.000 0.970 234 E HN 0.521 nan 8.360 nan 0.000 0.486 235 A N -0.006 122.806 122.820 -0.014 0.000 2.573 235 A HA 0.475 4.794 4.320 -0.002 0.000 0.299 235 A C -1.916 175.612 177.584 -0.094 0.000 1.060 235 A CA -0.723 51.357 52.037 0.071 0.000 0.736 235 A CB 0.452 19.477 19.000 0.042 0.000 1.280 235 A HN 0.127 nan 8.150 nan 0.000 0.401 236 Y N 0.625 120.952 120.300 0.045 0.000 2.549 236 Y HA 0.779 5.330 4.550 0.001 0.000 0.339 236 Y C 0.856 176.770 175.900 0.023 0.000 1.053 236 Y CA -0.610 57.512 58.100 0.036 0.000 1.105 236 Y CB 1.749 40.242 38.460 0.054 0.000 1.258 236 Y HN 0.756 nan 8.280 nan 0.000 0.478 237 R N 1.111 121.710 120.500 0.165 0.000 2.787 237 R HA 0.471 4.809 4.340 -0.002 0.000 0.271 237 R C -2.832 173.531 176.300 0.104 0.000 0.993 237 R CA -2.224 53.935 56.100 0.099 0.000 0.993 237 R CB 1.040 31.372 30.300 0.054 0.000 1.155 237 R HN 0.308 nan 8.270 nan 0.000 0.486 238 P HA -0.084 nan 4.420 nan 0.000 0.261 238 P C 0.496 177.841 177.300 0.074 0.000 1.173 238 P CA 1.376 64.516 63.100 0.066 0.000 0.760 238 P CB 0.446 32.184 31.700 0.064 0.000 0.783 239 G N 1.969 110.816 108.800 0.078 0.000 2.212 239 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.266 239 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.266 239 G C 0.318 175.268 174.900 0.082 0.000 0.978 239 G CA 0.194 45.337 45.100 0.072 0.000 0.632 239 G HN 0.603 nan 8.290 nan 0.000 0.537 240 E N 0.527 120.794 120.200 0.112 0.000 2.452 240 E HA 0.383 4.732 4.350 -0.002 0.000 0.261 240 E C 0.835 177.537 176.600 0.170 0.000 0.987 240 E CA -0.147 56.342 56.400 0.148 0.000 0.926 240 E CB 0.674 30.509 29.700 0.225 0.000 0.934 240 E HN 0.277 nan 8.360 nan 0.000 0.452 241 V N 6.358 126.357 119.914 0.142 0.000 2.572 241 V HA -0.037 4.082 4.120 -0.002 0.000 0.291 241 V C 0.941 177.165 176.094 0.216 0.000 1.039 241 V CA 0.184 62.560 62.300 0.126 0.000 1.055 241 V CB 1.090 32.961 31.823 0.079 0.000 0.969 241 V HN 0.735 nan 8.190 nan 0.000 0.482 242 L N 4.829 126.145 121.223 0.155 0.000 2.515 242 L HA 0.706 5.044 4.340 -0.002 0.000 0.223 242 L C 0.638 177.630 176.870 0.204 0.000 1.079 242 L CA 1.297 56.228 54.840 0.152 0.000 0.857 242 L CB 0.169 42.192 42.059 -0.061 0.000 1.050 242 L HN 0.807 nan 8.230 nan 0.000 0.476 243 A N -0.857 122.040 122.820 0.128 0.000 2.567 243 A HA 0.602 4.921 4.320 -0.002 0.000 0.291 243 A C -1.423 176.195 177.584 0.058 0.000 1.048 243 A CA -0.679 51.430 52.037 0.120 0.000 0.661 243 A CB 0.565 19.646 19.000 0.135 0.000 1.288 243 A HN 0.104 nan 8.150 nan 0.000 0.424 244 E N 1.189 121.415 120.200 0.043 0.000 2.186 244 E HA 0.464 4.812 4.350 -0.002 0.000 0.255 244 E C -1.258 175.348 176.600 0.010 0.000 0.881 244 E CA -0.363 56.050 56.400 0.022 0.000 0.752 244 E CB 1.609 31.320 29.700 0.018 0.000 1.176 244 E HN 0.507 nan 8.360 nan 0.000 0.421 245 L N 2.756 123.982 121.223 0.005 0.000 2.281 245 L HA 0.118 4.456 4.340 -0.002 0.000 0.285 245 L C 1.651 178.526 176.870 0.008 0.000 1.074 245 L CA -0.184 54.655 54.840 -0.002 0.000 0.817 245 L CB 0.910 42.976 42.059 0.012 0.000 1.168 245 L HN 0.614 nan 8.230 nan 0.000 0.434 246 S N 2.135 117.837 115.700 0.005 0.000 2.368 246 S HA -0.074 4.395 4.470 -0.002 0.000 0.224 246 S C 0.498 175.108 174.600 0.017 0.000 1.029 246 S CA 0.391 58.596 58.200 0.009 0.000 0.988 246 S CB -0.152 63.052 63.200 0.007 0.000 0.838 246 S HN 0.772 nan 8.310 nan 0.000 0.462 247 E N 0.883 121.098 120.200 0.025 0.000 2.392 247 E HA 0.600 4.949 4.350 -0.002 0.000 0.269 247 E C -3.325 173.312 176.600 0.061 0.000 0.924 247 E CA -3.025 53.397 56.400 0.036 0.000 0.784 247 E CB 0.575 30.296 29.700 0.036 0.000 1.292 247 E HN -0.050 nan 8.360 nan 0.000 0.447 248 P HA -0.090 nan 4.420 nan 0.000 0.267 248 P C -1.538 175.854 177.300 0.152 0.000 1.195 248 P CA 0.477 63.623 63.100 0.076 0.000 0.773 248 P CB 0.048 31.771 31.700 0.039 0.000 0.837 249 Y N 1.859 122.153 120.300 -0.009 0.000 2.524 249 Y HA 0.540 5.089 4.550 -0.002 0.000 0.347 249 Y C -1.484 174.414 175.900 -0.003 0.000 1.005 249 Y CA -1.136 56.961 58.100 -0.005 0.000 1.025 249 Y CB 1.440 39.900 38.460 -0.001 0.000 1.275 249 Y HN 0.119 nan 8.280 nan 0.000 0.460 250 L N 6.937 127.642 121.223 -0.862 0.000 2.324 250 L HA 0.306 4.645 4.340 -0.002 0.000 0.274 250 L C -0.970 175.338 176.870 -0.935 0.000 1.012 250 L CA -0.701 53.739 54.840 -0.667 0.000 0.859 250 L CB 0.728 42.560 42.059 -0.378 0.000 1.224 250 L HN 0.572 nan 8.230 nan 0.000 0.429 251 F N 4.613 124.117 119.950 -0.743 0.000 2.494 251 F HA 0.275 4.801 4.527 -0.001 0.000 0.369 251 F C 0.629 176.208 175.800 -0.368 0.000 1.098 251 F CA -0.253 57.451 58.000 -0.494 0.000 1.154 251 F CB 0.211 39.041 39.000 -0.284 0.000 1.103 251 F HN 0.385 nan 8.300 nan 0.000 0.549 252 R N 4.322 124.310 120.500 -0.854 0.000 2.457 252 R HA 0.653 4.992 4.340 -0.002 0.000 0.284 252 R C -0.306 175.494 176.300 -0.834 0.000 1.024 252 R CA -0.823 54.884 56.100 -0.655 0.000 1.025 252 R CB 1.014 31.076 30.300 -0.395 0.000 1.063 252 R HN 0.744 nan 8.270 nan 0.000 0.493 253 A N 1.848 124.386 122.820 -0.469 0.000 2.492 253 A HA 0.050 4.368 4.320 -0.002 0.000 0.254 253 A C 0.199 177.684 177.584 -0.164 0.000 1.091 253 A CA -0.085 51.790 52.037 -0.269 0.000 0.768 253 A CB 0.082 19.058 19.000 -0.039 0.000 1.028 253 A HN 0.905 nan 8.150 nan 0.000 0.498 254 E N 1.036 121.211 120.200 -0.042 0.000 2.476 254 E HA 0.087 4.436 4.350 -0.002 0.000 0.196 254 E C -0.161 176.495 176.600 0.095 0.000 1.029 254 E CA 0.128 56.542 56.400 0.024 0.000 0.896 254 E CB 0.425 30.157 29.700 0.054 0.000 1.012 254 E HN 0.693 nan 8.360 nan 0.000 0.475 255 E N 0.011 120.291 120.200 0.133 0.000 2.456 255 E HA 0.339 4.688 4.350 -0.002 0.000 0.276 255 E C -0.720 175.916 176.600 0.061 0.000 0.981 255 E CA -0.500 55.949 56.400 0.083 0.000 0.814 255 E CB 1.855 31.598 29.700 0.071 0.000 1.382 255 E HN 0.037 nan 8.360 nan 0.000 0.459 256 S N -1.157 114.563 115.700 0.035 0.000 2.671 256 S HA 0.951 5.420 4.470 -0.002 0.000 0.299 256 S C 0.212 174.826 174.600 0.023 0.000 1.116 256 S CA 0.272 58.488 58.200 0.026 0.000 0.912 256 S CB 2.265 65.474 63.200 0.014 0.000 1.130 256 S HN 0.915 nan 8.310 nan 0.000 0.501 257 G N -0.269 108.545 108.800 0.022 0.000 2.302 257 G HA2 0.249 4.207 3.960 -0.002 0.000 0.276 257 G HA3 0.249 4.207 3.960 -0.002 0.000 0.276 257 G C -1.568 173.348 174.900 0.026 0.000 1.316 257 G CA -0.264 44.849 45.100 0.021 0.000 0.988 257 G HN 1.469 nan 8.290 nan 0.000 0.479 258 V N 0.855 120.786 119.914 0.028 0.000 2.439 258 V HA 0.592 4.711 4.120 -0.002 0.000 0.282 258 V C 1.089 177.212 176.094 0.048 0.000 1.039 258 V CA -0.086 62.233 62.300 0.032 0.000 0.913 258 V CB 1.006 32.844 31.823 0.025 0.000 0.983 258 V HN 1.574 nan 8.190 nan 0.000 0.460 259 V N 3.938 123.885 119.914 0.056 0.000 2.732 259 V HA 0.556 4.675 4.120 -0.002 0.000 0.297 259 V C -0.117 176.031 176.094 0.089 0.000 1.060 259 V CA -0.123 62.225 62.300 0.082 0.000 1.038 259 V CB 1.524 33.399 31.823 0.086 0.000 1.003 259 V HN 1.056 nan 8.190 nan 0.000 0.481 260 E N 4.903 125.184 120.200 0.136 0.000 2.220 260 E HA 0.417 4.766 4.350 -0.002 0.000 0.256 260 E C -1.535 175.183 176.600 0.196 0.000 0.881 260 E CA -0.651 55.828 56.400 0.130 0.000 0.766 260 E CB 1.664 31.417 29.700 0.089 0.000 1.187 260 E HN 0.887 nan 8.360 nan 0.000 0.419 261 L N 4.859 126.173 121.223 0.151 0.000 2.275 261 L HA 0.418 4.756 4.340 -0.002 0.000 0.288 261 L C -0.415 176.567 176.870 0.186 0.000 1.046 261 L CA -0.445 54.505 54.840 0.183 0.000 0.805 261 L CB 1.080 43.226 42.059 0.145 0.000 1.193 261 L HN 0.453 nan 8.230 nan 0.000 0.426 262 K N 4.556 125.089 120.400 0.220 0.000 2.507 262 K HA 0.244 4.563 4.320 -0.002 0.000 0.253 262 K C -0.929 175.703 176.600 0.054 0.000 0.969 262 K CA -0.692 55.687 56.287 0.152 0.000 0.908 262 K CB 0.960 33.586 32.500 0.209 0.000 1.127 262 K HN 0.489 nan 8.250 nan 0.000 0.437 263 D N 4.661 125.038 120.400 -0.038 0.000 2.424 263 D HA 0.058 4.696 4.640 -0.002 0.000 0.244 263 D C -0.057 176.111 176.300 -0.221 0.000 1.134 263 D CA 0.320 54.147 54.000 -0.288 0.000 0.881 263 D CB 1.181 41.846 40.800 -0.225 0.000 1.191 263 D HN 0.494 nan 8.370 nan 0.000 0.445 264 L N 2.028 123.068 121.223 -0.304 0.000 2.502 264 L HA 0.358 4.696 4.340 -0.002 0.000 0.249 264 L C 0.742 177.546 176.870 -0.109 0.000 1.446 264 L CA -0.362 54.341 54.840 -0.229 0.000 0.887 264 L CB 0.549 42.366 42.059 -0.404 0.000 1.126 264 L HN 0.619 nan 8.230 nan 0.000 0.509 265 A N 1.539 124.272 122.820 -0.144 0.000 5.369 265 A HA -0.270 4.049 4.320 -0.002 0.000 0.298 265 A C 1.494 179.017 177.584 -0.101 0.000 2.000 265 A CA 1.309 53.272 52.037 -0.124 0.000 0.716 265 A CB -0.921 18.022 19.000 -0.094 0.000 1.248 265 A HN 0.740 nan 8.150 nan 0.000 0.365 266 E N 1.717 121.897 120.200 -0.033 0.000 2.516 266 E HA 0.272 4.620 4.350 -0.002 0.000 0.199 266 E C 0.924 177.512 176.600 -0.020 0.000 1.069 266 E CA 1.156 57.544 56.400 -0.019 0.000 0.876 266 E CB -0.776 28.932 29.700 0.013 0.000 0.843 266 E HN 1.381 nan 8.360 nan 0.000 0.530 267 G N -0.543 108.221 108.800 -0.060 0.000 3.013 267 G HA2 0.511 4.470 3.960 -0.002 0.000 0.278 267 G HA3 0.511 4.470 3.960 -0.002 0.000 0.278 267 G C -0.888 173.901 174.900 -0.185 0.000 1.353 267 G CA -0.618 44.459 45.100 -0.039 0.000 1.043 267 G HN 0.099 nan 8.290 nan 0.000 0.523 268 H N -1.456 117.582 119.070 -0.054 0.000 2.977 268 H HA 0.577 5.132 4.556 -0.002 0.000 0.350 268 H C -1.405 173.919 175.328 -0.007 0.000 1.238 268 H CA -0.474 55.551 56.048 -0.038 0.000 1.124 268 H CB 2.614 32.352 29.762 -0.040 0.000 1.866 268 H HN 0.343 nan 8.280 nan 0.000 0.550 269 L N 2.354 123.673 121.223 0.160 0.000 2.464 269 L HA 0.490 4.828 4.340 -0.002 0.000 0.266 269 L C -1.336 175.614 176.870 0.134 0.000 0.965 269 L CA -0.551 54.352 54.840 0.105 0.000 0.833 269 L CB 1.771 43.864 42.059 0.056 0.000 1.296 269 L HN 0.445 nan 8.230 nan 0.000 0.405 270 I N 3.375 123.978 120.570 0.054 0.000 2.530 270 I HA 0.394 4.563 4.170 -0.002 0.000 0.297 270 I C -1.444 174.603 176.117 -0.117 0.000 1.011 270 I CA -0.721 60.639 61.300 0.101 0.000 1.107 270 I CB 2.116 40.234 38.000 0.196 0.000 1.285 270 I HN 0.441 nan 8.210 nan 0.000 0.436 271 Y N 5.213 125.527 120.300 0.024 0.000 2.376 271 Y HA 0.505 5.054 4.550 -0.002 0.000 0.340 271 Y C -0.400 175.471 175.900 -0.049 0.000 0.965 271 Y CA -0.664 57.416 58.100 -0.033 0.000 1.078 271 Y CB 1.818 40.278 38.460 0.001 0.000 1.193 271 Y HN 0.248 nan 8.280 nan 0.000 0.452 272 L N 4.796 126.020 121.223 0.001 0.000 2.280 272 L HA 0.568 4.907 4.340 -0.002 0.000 0.287 272 L C -0.219 176.668 176.870 0.029 0.000 1.023 272 L CA -0.572 54.269 54.840 0.001 0.000 0.819 272 L CB 1.546 43.564 42.059 -0.069 0.000 1.212 272 L HN 0.590 nan 8.230 nan 0.000 0.420 273 R N 2.542 123.069 120.500 0.045 0.000 2.589 273 R HA 0.435 4.773 4.340 -0.002 0.000 0.293 273 R C -0.936 175.378 176.300 0.023 0.000 0.963 273 R CA -0.506 55.616 56.100 0.037 0.000 0.905 273 R CB 1.643 31.965 30.300 0.036 0.000 1.144 273 R HN 0.553 nan 8.270 nan 0.000 0.459 274 Q N 2.915 122.726 119.800 0.018 0.000 2.394 274 Q HA 0.171 4.509 4.340 -0.002 0.000 0.261 274 Q C -0.835 175.172 176.000 0.011 0.000 1.023 274 Q CA -0.387 55.423 55.803 0.013 0.000 0.720 274 Q CB 1.744 30.489 28.738 0.012 0.000 1.241 274 Q HN 0.727 nan 8.270 nan 0.000 0.483 275 E N 0.646 120.851 120.200 0.009 0.000 3.148 275 E HA -0.305 4.043 4.350 -0.002 0.000 0.342 275 E C -0.463 176.141 176.600 0.006 0.000 1.461 275 E CA 1.890 58.295 56.400 0.007 0.000 1.588 275 E CB -0.392 29.312 29.700 0.006 0.000 1.798 275 E HN 0.669 nan 8.360 nan 0.000 0.512 276 E N 1.305 121.509 120.200 0.006 0.000 2.335 276 E HA 0.201 4.549 4.350 -0.002 0.000 0.191 276 E C -0.373 176.232 176.600 0.009 0.000 1.077 276 E CA 0.162 56.565 56.400 0.004 0.000 1.010 276 E CB 0.265 29.967 29.700 0.003 0.000 1.141 276 E HN 0.194 nan 8.360 nan 0.000 0.452 277 E N 0.803 121.011 120.200 0.013 0.000 2.241 277 E HA 0.186 4.534 4.350 -0.002 0.000 0.263 277 E C -1.033 175.584 176.600 0.028 0.000 0.882 277 E CA -0.663 55.749 56.400 0.019 0.000 0.769 277 E CB 1.561 31.271 29.700 0.016 0.000 1.185 277 E HN -0.086 nan 8.360 nan 0.000 0.415 278 V N 5.722 125.662 119.914 0.043 0.000 2.381 278 V HA -0.010 4.109 4.120 -0.002 0.000 0.257 278 V C 1.212 177.331 176.094 0.042 0.000 1.057 278 V CA 0.175 62.518 62.300 0.071 0.000 1.013 278 V CB 0.779 32.683 31.823 0.135 0.000 1.069 278 V HN 0.662 nan 8.190 nan 0.000 0.484 279 V N 4.429 124.353 119.914 0.016 0.000 3.041 279 V HA 0.232 4.351 4.120 -0.002 0.000 0.260 279 V C 0.975 177.036 176.094 -0.056 0.000 1.105 279 V CA 1.535 63.830 62.300 -0.008 0.000 1.125 279 V CB 0.129 31.949 31.823 -0.005 0.000 0.730 279 V HN 0.936 nan 8.190 nan 0.000 0.479 280 A N -0.279 122.468 122.820 -0.121 0.000 2.612 280 A HA 0.814 5.132 4.320 -0.002 0.000 0.293 280 A C -0.717 176.633 177.584 -0.390 0.000 1.075 280 A CA -0.759 51.094 52.037 -0.307 0.000 0.680 280 A CB 1.302 19.953 19.000 -0.582 0.000 1.279 280 A HN 0.222 nan 8.150 nan 0.000 0.411 281 R N 1.077 121.317 120.500 -0.432 0.000 2.545 281 R HA 0.382 4.721 4.340 -0.002 0.000 0.289 281 R C -1.875 174.316 176.300 -0.182 0.000 1.327 281 R CA -0.109 55.751 56.100 -0.399 0.000 1.040 281 R CB 1.330 31.476 30.300 -0.257 0.000 1.176 281 R HN 0.720 nan 8.270 nan 0.000 0.518 282 Y N 2.261 122.515 120.300 -0.076 0.000 2.330 282 Y HA 0.345 4.893 4.550 -0.003 0.000 0.336 282 Y C -0.114 175.759 175.900 -0.045 0.000 1.036 282 Y CA -1.225 56.872 58.100 -0.005 0.000 1.125 282 Y CB 1.377 39.926 38.460 0.149 0.000 1.194 282 Y HN 0.387 nan 8.280 nan 0.000 0.469 283 F N 6.214 126.110 119.950 -0.089 0.000 2.436 283 F HA 0.602 5.129 4.527 -0.001 0.000 0.340 283 F C -1.127 174.503 175.800 -0.283 0.000 1.113 283 F CA -1.903 55.991 58.000 -0.178 0.000 1.022 283 F CB 0.855 39.745 39.000 -0.182 0.000 1.128 283 F HN 0.340 nan 8.300 nan 0.000 0.466 284 L N 6.791 127.465 121.223 -0.915 0.000 2.471 284 L HA 0.591 4.930 4.340 -0.002 0.000 0.263 284 L C -2.992 173.317 176.870 -0.935 0.000 0.985 284 L CA -1.931 52.361 54.840 -0.913 0.000 0.868 284 L CB 1.436 43.230 42.059 -0.440 0.000 1.203 284 L HN 0.324 nan 8.230 nan 0.000 0.429 285 P HA 0.035 nan 4.420 nan 0.000 0.271 285 P C 0.163 177.325 177.300 -0.230 0.000 1.238 285 P CA -0.003 62.756 63.100 -0.569 0.000 0.794 285 P CB 0.757 32.220 31.700 -0.396 0.000 0.959 286 A N 0.123 122.897 122.820 -0.077 0.000 2.531 286 A HA 0.411 4.730 4.320 -0.002 0.000 0.236 286 A C 1.458 179.017 177.584 -0.042 0.000 1.062 286 A CA 0.954 52.975 52.037 -0.028 0.000 0.760 286 A CB -1.389 17.615 19.000 0.007 0.000 0.995 286 A HN 0.886 nan 8.150 nan 0.000 0.501 287 G N 0.803 109.588 108.800 -0.026 0.000 2.397 287 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.211 287 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.211 287 G C 0.494 175.371 174.900 -0.038 0.000 1.077 287 G CA 0.313 45.398 45.100 -0.025 0.000 0.649 287 G HN 1.242 nan 8.290 nan 0.000 0.511 288 M N 3.569 123.124 119.600 -0.075 0.000 2.497 288 M HA 0.507 4.985 4.480 -0.002 0.000 0.336 288 M C 0.835 177.079 176.300 -0.093 0.000 1.378 288 M CA 0.377 55.622 55.300 -0.091 0.000 1.375 288 M CB 0.372 32.874 32.600 -0.163 0.000 1.337 288 M HN 0.430 nan 8.290 nan 0.000 0.461 289 T N 5.092 119.602 114.554 -0.073 0.000 2.794 289 T HA 0.447 4.795 4.350 -0.002 0.000 0.296 289 T C -2.416 172.195 174.700 -0.148 0.000 0.949 289 T CA -1.570 60.471 62.100 -0.098 0.000 1.101 289 T CB 0.517 69.351 68.868 -0.056 0.000 0.905 289 T HN 0.486 nan 8.240 nan 0.000 0.516 290 P HA 0.080 nan 4.420 nan 0.000 0.265 290 P C 0.360 177.574 177.300 -0.142 0.000 1.193 290 P CA -0.138 62.821 63.100 -0.235 0.000 0.765 290 P CB 0.803 32.249 31.700 -0.422 0.000 0.823 291 L N 2.088 123.257 121.223 -0.091 0.000 2.590 291 L HA 0.088 4.426 4.340 -0.002 0.000 0.227 291 L C 1.166 178.007 176.870 -0.048 0.000 1.099 291 L CA 0.071 54.872 54.840 -0.065 0.000 0.872 291 L CB 0.221 42.244 42.059 -0.060 0.000 1.088 291 L HN 0.253 nan 8.230 nan 0.000 0.479 292 V N -3.631 116.258 119.914 -0.042 0.000 3.234 292 V HA 0.676 4.795 4.120 -0.002 0.000 0.317 292 V C -0.190 175.894 176.094 -0.016 0.000 1.147 292 V CA -0.798 61.491 62.300 -0.019 0.000 1.037 292 V CB 2.360 34.185 31.823 0.004 0.000 1.148 292 V HN -0.257 nan 8.190 nan 0.000 0.455 293 V N -0.466 119.450 119.914 0.004 0.000 3.007 293 V HA 0.414 4.533 4.120 -0.002 0.000 0.311 293 V C -0.111 176.001 176.094 0.030 0.000 1.120 293 V CA -0.660 61.648 62.300 0.014 0.000 0.980 293 V CB 1.967 33.795 31.823 0.009 0.000 1.033 293 V HN 1.021 nan 8.190 nan 0.000 0.429 294 E N 2.064 122.289 120.200 0.042 0.000 2.905 294 E HA 0.076 4.424 4.350 -0.002 0.000 0.240 294 E C 1.074 177.694 176.600 0.033 0.000 0.990 294 E CA 1.397 57.825 56.400 0.047 0.000 0.954 294 E CB 0.219 29.947 29.700 0.045 0.000 0.908 294 E HN 1.149 nan 8.360 nan 0.000 0.532 295 G N 3.980 112.801 108.800 0.034 0.000 2.195 295 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.224 295 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.224 295 G C 0.303 175.216 174.900 0.022 0.000 0.990 295 G CA 0.119 45.234 45.100 0.025 0.000 0.639 295 G HN 0.524 nan 8.290 nan 0.000 0.514 296 E N 0.381 120.596 120.200 0.024 0.000 2.360 296 E HA 0.458 4.807 4.350 -0.002 0.000 0.269 296 E C 0.490 177.103 176.600 0.021 0.000 1.022 296 E CA -0.478 55.933 56.400 0.019 0.000 0.887 296 E CB 0.405 30.115 29.700 0.016 0.000 0.990 296 E HN 0.372 nan 8.360 nan 0.000 0.426 297 I N 4.125 124.704 120.570 0.014 0.000 2.371 297 I HA 0.142 4.311 4.170 -0.002 0.000 0.290 297 I C -0.023 176.101 176.117 0.012 0.000 1.028 297 I CA -0.245 61.063 61.300 0.014 0.000 1.345 297 I CB 1.123 39.128 38.000 0.009 0.000 1.407 297 I HN 0.230 nan 8.210 nan 0.000 0.501 298 V N 6.935 126.859 119.914 0.017 0.000 2.960 298 V HA 0.491 4.610 4.120 -0.002 0.000 0.315 298 V C -0.433 175.666 176.094 0.009 0.000 1.087 298 V CA -0.308 62.001 62.300 0.014 0.000 0.982 298 V CB 2.312 34.152 31.823 0.029 0.000 1.039 298 V HN 0.910 nan 8.190 nan 0.000 0.437 299 E N 3.192 123.390 120.200 -0.003 0.000 2.299 299 E HA 0.642 4.990 4.350 -0.002 0.000 0.260 299 E C -1.252 175.338 176.600 -0.016 0.000 0.944 299 E CA -0.862 55.533 56.400 -0.007 0.000 0.815 299 E CB 1.983 31.675 29.700 -0.014 0.000 1.252 299 E HN 0.370 nan 8.360 nan 0.000 0.418 300 V N 1.368 121.273 119.914 -0.015 0.000 2.599 300 V HA 0.284 4.403 4.120 -0.002 0.000 0.300 300 V C 1.389 177.452 176.094 -0.053 0.000 1.034 300 V CA 1.472 63.756 62.300 -0.027 0.000 1.115 300 V CB 0.054 31.866 31.823 -0.017 0.000 0.934 300 V HN 1.085 nan 8.190 nan 0.000 0.485 301 G N 3.181 111.928 108.800 -0.087 0.000 2.268 301 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.240 301 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.240 301 G C 0.407 175.231 174.900 -0.127 0.000 1.010 301 G CA 0.353 45.389 45.100 -0.107 0.000 0.618 301 G HN 0.811 nan 8.290 nan 0.000 0.516 302 Q N 2.634 122.370 119.800 -0.106 0.000 2.289 302 Q HA 0.383 4.722 4.340 -0.002 0.000 0.273 302 Q C -1.970 173.940 176.000 -0.150 0.000 1.029 302 Q CA -1.273 54.469 55.803 -0.102 0.000 0.896 302 Q CB 0.813 29.513 28.738 -0.064 0.000 1.182 302 Q HN 0.349 nan 8.270 nan 0.000 0.385 303 P HA -0.055 nan 4.420 nan 0.000 0.271 303 P C -0.315 176.906 177.300 -0.132 0.000 1.216 303 P CA 0.430 63.417 63.100 -0.189 0.000 0.771 303 P CB 0.886 32.486 31.700 -0.167 0.000 0.864 304 L N 1.605 122.752 121.223 -0.127 0.000 2.388 304 L HA 0.273 4.612 4.340 -0.002 0.000 0.209 304 L C 1.435 178.299 176.870 -0.010 0.000 1.061 304 L CA 0.664 55.489 54.840 -0.026 0.000 0.834 304 L CB -0.169 41.925 42.059 0.059 0.000 1.029 304 L HN 0.432 nan 8.230 nan 0.000 0.473 305 A N -0.180 122.641 122.820 0.000 0.000 2.985 305 A HA 0.712 5.031 4.320 -0.002 0.000 0.248 305 A C -1.219 176.326 177.584 -0.064 0.000 1.195 305 A CA -0.290 51.725 52.037 -0.037 0.000 0.798 305 A CB 1.873 20.850 19.000 -0.039 0.000 1.376 305 A HN 0.039 nan 8.150 nan 0.000 0.574 306 E N -1.183 118.981 120.200 -0.060 0.000 2.597 306 E HA 0.458 4.807 4.350 -0.002 0.000 0.310 306 E C -0.974 175.617 176.600 -0.015 0.000 0.970 306 E CA -0.287 56.083 56.400 -0.049 0.000 0.819 306 E CB 1.215 30.882 29.700 -0.054 0.000 1.267 306 E HN 1.212 nan 8.360 nan 0.000 0.411 307 G N 2.937 111.762 108.800 0.041 0.000 2.415 307 G HA2 0.404 4.363 3.960 -0.002 0.000 0.327 307 G HA3 0.404 4.363 3.960 -0.002 0.000 0.327 307 G C -0.076 174.854 174.900 0.051 0.000 1.182 307 G CA -0.348 44.776 45.100 0.039 0.000 0.924 307 G HN 0.470 nan 8.290 nan 0.000 0.470 308 K N 1.053 121.468 120.400 0.025 0.000 2.273 308 K HA 0.221 4.539 4.320 -0.002 0.000 0.206 308 K C 1.722 178.335 176.600 0.022 0.000 1.072 308 K CA 0.619 56.921 56.287 0.025 0.000 0.953 308 K CB 0.707 33.215 32.500 0.013 0.000 1.043 308 K HN 0.535 nan 8.250 nan 0.000 0.477 309 G N 1.324 110.133 108.800 0.014 0.000 3.345 309 G HA2 0.302 4.261 3.960 -0.002 0.000 0.202 309 G HA3 0.302 4.261 3.960 -0.002 0.000 0.202 309 G C -0.284 174.622 174.900 0.011 0.000 1.740 309 G CA -0.558 44.550 45.100 0.012 0.000 0.806 309 G HN 0.132 nan 8.290 nan 0.000 0.718 310 L N -0.107 121.122 121.223 0.010 0.000 2.395 310 L HA 0.684 5.023 4.340 -0.002 0.000 0.269 310 L C -0.837 176.036 176.870 0.005 0.000 1.133 310 L CA -0.559 54.288 54.840 0.013 0.000 0.812 310 L CB 0.792 42.861 42.059 0.018 0.000 1.125 310 L HN 0.132 nan 8.230 nan 0.000 0.452 311 L N 3.437 124.663 121.223 0.005 0.000 2.298 311 L HA 0.590 4.929 4.340 -0.002 0.000 0.284 311 L C -0.145 176.728 176.870 0.006 0.000 1.013 311 L CA -0.358 54.470 54.840 -0.021 0.000 0.824 311 L CB 1.376 43.404 42.059 -0.051 0.000 1.221 311 L HN 0.724 nan 8.230 nan 0.000 0.418 312 R N 2.889 123.394 120.500 0.010 0.000 2.778 312 R HA 0.573 4.912 4.340 -0.002 0.000 0.277 312 R C -0.951 175.394 176.300 0.075 0.000 0.977 312 R CA -1.111 55.019 56.100 0.050 0.000 0.950 312 R CB 2.232 32.562 30.300 0.051 0.000 1.165 312 R HN 0.349 nan 8.270 nan 0.000 0.474 313 L N 3.145 124.434 121.223 0.110 0.000 2.456 313 L HA 0.207 4.546 4.340 -0.002 0.000 0.272 313 L C -1.991 174.934 176.870 0.092 0.000 1.189 313 L CA -1.486 53.432 54.840 0.131 0.000 0.846 313 L CB 0.366 42.485 42.059 0.099 0.000 1.111 313 L HN 0.297 nan 8.230 nan 0.000 0.475 314 P HA 0.056 nan 4.420 nan 0.000 0.266 314 P C 0.547 177.909 177.300 0.103 0.000 1.193 314 P CA -0.004 63.147 63.100 0.084 0.000 0.770 314 P CB 0.393 32.132 31.700 0.065 0.000 0.836 315 R N 2.029 122.609 120.500 0.133 0.000 2.204 315 R HA -0.216 4.123 4.340 -0.002 0.000 0.253 315 R C 1.626 178.028 176.300 0.170 0.000 1.172 315 R CA 1.609 57.783 56.100 0.124 0.000 0.994 315 R CB -0.644 29.715 30.300 0.098 0.000 0.874 315 R HN 0.738 nan 8.270 nan 0.000 0.462 316 H N -1.726 117.365 119.070 0.036 0.000 2.672 316 H HA 0.310 4.865 4.556 -0.002 0.000 0.277 316 H C 0.297 175.689 175.328 0.108 0.000 1.074 316 H CA -0.324 55.766 56.048 0.070 0.000 1.173 316 H CB 0.135 29.948 29.762 0.085 0.000 1.558 316 H HN 0.011 nan 8.280 nan 0.000 0.539 317 M N 1.186 120.611 119.600 -0.292 0.000 2.478 317 M HA 0.350 4.829 4.480 -0.002 0.000 0.327 317 M C -0.611 175.634 176.300 -0.091 0.000 1.187 317 M CA -0.303 54.832 55.300 -0.275 0.000 1.022 317 M CB 2.229 34.622 32.600 -0.345 0.000 1.629 317 M HN 0.033 nan 8.290 nan 0.000 0.461 318 T N 1.506 116.019 114.554 -0.068 0.000 2.886 318 T HA 0.747 5.096 4.350 -0.002 0.000 0.292 318 T C -1.580 173.090 174.700 -0.049 0.000 1.012 318 T CA -0.586 61.504 62.100 -0.017 0.000 0.982 318 T CB 1.487 70.365 68.868 0.017 0.000 1.018 318 T HN 0.708 nan 8.240 nan 0.000 0.451 319 A N 3.882 126.714 122.820 0.021 0.000 2.343 319 A HA 0.837 5.156 4.320 -0.002 0.000 0.308 319 A C -0.400 177.286 177.584 0.170 0.000 1.092 319 A CA -0.758 51.295 52.037 0.027 0.000 0.751 319 A CB 0.919 19.887 19.000 -0.053 0.000 1.203 319 A HN 0.835 nan 8.150 nan 0.000 0.452 320 K N 0.993 121.510 120.400 0.195 0.000 2.399 320 K HA 0.661 4.980 4.320 -0.002 0.000 0.260 320 K C -0.652 176.084 176.600 0.226 0.000 1.049 320 K CA -0.609 55.807 56.287 0.216 0.000 0.890 320 K CB 0.961 33.582 32.500 0.201 0.000 1.430 320 K HN 0.533 nan 8.250 nan 0.000 0.459 321 E N -0.092 120.206 120.200 0.162 0.000 2.297 321 E HA -0.168 4.181 4.350 -0.002 0.000 0.228 321 E C -0.390 176.299 176.600 0.148 0.000 1.213 321 E CA 0.525 56.997 56.400 0.120 0.000 0.712 321 E CB -1.309 28.427 29.700 0.060 0.000 1.202 321 E HN 0.390 nan 8.360 nan 0.000 0.376 322 V N 1.538 121.565 119.914 0.188 0.000 2.479 322 V HA 0.013 4.131 4.120 -0.002 0.000 0.281 322 V C 0.268 176.467 176.094 0.175 0.000 1.031 322 V CA 0.255 62.680 62.300 0.209 0.000 1.038 322 V CB 0.941 32.970 31.823 0.343 0.000 0.981 322 V HN 0.139 nan 8.190 nan 0.000 0.478 323 E N 6.570 126.846 120.200 0.126 0.000 2.101 323 E HA 0.539 4.887 4.350 -0.002 0.000 0.260 323 E C -0.353 176.288 176.600 0.069 0.000 0.897 323 E CA -0.241 56.221 56.400 0.103 0.000 0.744 323 E CB 1.678 31.430 29.700 0.087 0.000 1.140 323 E HN 0.769 nan 8.360 nan 0.000 0.419 324 A N 3.720 126.575 122.820 0.058 0.000 2.267 324 A HA 0.385 4.704 4.320 -0.002 0.000 0.315 324 A C 0.018 177.591 177.584 -0.018 0.000 1.297 324 A CA -0.844 51.153 52.037 -0.066 0.000 0.865 324 A CB 0.235 19.046 19.000 -0.315 0.000 1.165 324 A HN 0.549 nan 8.150 nan 0.000 0.513 325 E N 2.573 122.779 120.200 0.010 0.000 2.227 325 E HA 0.427 4.776 4.350 -0.002 0.000 0.282 325 E C -0.327 176.274 176.600 0.001 0.000 1.015 325 E CA -0.603 55.811 56.400 0.023 0.000 0.823 325 E CB 1.429 31.148 29.700 0.033 0.000 1.081 325 E HN 0.625 nan 8.360 nan 0.000 0.396 326 E N 2.198 122.404 120.200 0.009 0.000 2.343 326 E HA 0.032 4.381 4.350 -0.002 0.000 0.269 326 E C -0.737 175.869 176.600 0.010 0.000 1.047 326 E CA -0.266 56.139 56.400 0.007 0.000 0.874 326 E CB 0.870 30.592 29.700 0.038 0.000 1.033 326 E HN 0.646 nan 8.360 nan 0.000 0.409 327 E N 3.194 123.399 120.200 0.008 0.000 2.738 327 E HA 0.228 4.577 4.350 -0.002 0.000 0.347 327 E C 0.160 176.767 176.600 0.011 0.000 1.077 327 E CA 0.285 56.690 56.400 0.008 0.000 0.755 327 E CB 0.089 29.793 29.700 0.005 0.000 1.576 327 E HN 0.835 nan 8.360 nan 0.000 0.379 328 G N 4.636 113.444 108.800 0.013 0.000 2.686 328 G HA2 -0.454 3.504 3.960 -0.002 0.000 0.329 328 G HA3 -0.454 3.504 3.960 -0.002 0.000 0.329 328 G C 0.820 175.729 174.900 0.015 0.000 1.187 328 G CA 0.729 45.837 45.100 0.014 0.000 0.965 328 G HN 0.591 nan 8.290 nan 0.000 0.549 329 D N 1.049 121.457 120.400 0.014 0.000 2.110 329 D HA 0.070 4.709 4.640 -0.002 0.000 0.202 329 D C 2.222 178.521 176.300 -0.001 0.000 0.975 329 D CA 1.754 55.761 54.000 0.011 0.000 0.839 329 D CB -0.383 40.428 40.800 0.018 0.000 0.996 329 D HN 0.744 nan 8.370 nan 0.000 0.464 330 S N -0.858 114.844 115.700 0.004 0.000 2.666 330 S HA 0.578 5.047 4.470 -0.002 0.000 0.279 330 S C -0.076 174.506 174.600 -0.029 0.000 1.149 330 S CA -0.730 57.460 58.200 -0.017 0.000 1.020 330 S CB 1.905 65.126 63.200 0.035 0.000 1.127 330 S HN -0.069 nan 8.310 nan 0.000 0.537 331 V N 0.777 120.649 119.914 -0.070 0.000 2.888 331 V HA 0.421 4.540 4.120 -0.002 0.000 0.309 331 V C -1.448 174.585 176.094 -0.101 0.000 1.114 331 V CA -0.714 61.506 62.300 -0.133 0.000 0.940 331 V CB 1.743 33.372 31.823 -0.323 0.000 1.021 331 V HN 1.051 nan 8.190 nan 0.000 0.426 332 H N 4.054 123.026 119.070 -0.163 0.000 2.595 332 H HA 0.733 5.287 4.556 -0.002 0.000 0.313 332 H C -1.113 174.126 175.328 -0.149 0.000 1.023 332 H CA -0.326 55.662 56.048 -0.100 0.000 1.218 332 H CB 0.940 30.684 29.762 -0.029 0.000 1.403 332 H HN 0.537 nan 8.280 nan 0.000 0.477 333 L N 4.610 125.595 121.223 -0.398 0.000 2.307 333 L HA 0.461 4.799 4.340 -0.002 0.000 0.284 333 L C -0.057 176.680 176.870 -0.221 0.000 1.023 333 L CA -0.929 53.742 54.840 -0.281 0.000 0.810 333 L CB 1.886 43.757 42.059 -0.312 0.000 1.231 333 L HN 0.643 nan 8.230 nan 0.000 0.423 334 T N 1.223 115.744 114.554 -0.054 0.000 2.792 334 T HA 0.775 5.124 4.350 -0.002 0.000 0.280 334 T C -0.553 174.175 174.700 0.047 0.000 0.990 334 T CA -0.658 61.450 62.100 0.014 0.000 0.960 334 T CB 1.097 70.022 68.868 0.095 0.000 0.939 334 T HN 0.353 nan 8.240 nan 0.000 0.439 335 L N 2.792 124.035 121.223 0.034 0.000 2.333 335 L HA 0.674 5.012 4.340 -0.002 0.000 0.269 335 L C -0.768 176.156 176.870 0.091 0.000 1.010 335 L CA -1.325 53.539 54.840 0.040 0.000 0.818 335 L CB 1.947 43.956 42.059 -0.084 0.000 1.306 335 L HN 0.690 nan 8.230 nan 0.000 0.430 336 F N 3.242 123.176 119.950 -0.027 0.000 2.308 336 F HA 0.518 5.042 4.527 -0.006 0.000 0.370 336 F C -0.725 175.057 175.800 -0.031 0.000 1.100 336 F CA -0.633 57.359 58.000 -0.013 0.000 1.108 336 F CB 0.337 39.343 39.000 0.010 0.000 1.293 336 F HN 0.145 nan 8.300 nan 0.000 0.478 337 L N 5.675 126.635 121.223 -0.438 0.000 2.334 337 L HA 0.499 4.837 4.340 -0.002 0.000 0.277 337 L C -0.543 176.092 176.870 -0.392 0.000 1.075 337 L CA -0.495 54.130 54.840 -0.359 0.000 0.804 337 L CB 1.304 43.198 42.059 -0.274 0.000 1.174 337 L HN 0.511 nan 8.230 nan 0.000 0.438 338 E N 2.790 122.872 120.200 -0.197 0.000 2.263 338 E HA 0.468 4.817 4.350 -0.002 0.000 0.268 338 E C -1.670 174.958 176.600 0.047 0.000 0.884 338 E CA -0.662 55.626 56.400 -0.187 0.000 0.766 338 E CB 1.995 31.564 29.700 -0.218 0.000 1.196 338 E HN 0.533 nan 8.360 nan 0.000 0.416 339 W N 0.576 121.765 121.300 -0.186 0.000 3.118 339 W HA 0.568 5.225 4.660 -0.004 0.000 0.328 339 W C -1.330 175.197 176.519 0.013 0.000 1.239 339 W CA -0.806 56.438 57.345 -0.167 0.000 1.176 339 W CB 0.506 29.723 29.460 -0.404 0.000 1.433 339 W HN 0.091 nan 8.180 nan 0.000 0.562 340 T N 2.333 117.042 114.554 0.258 0.000 2.882 340 T HA 0.327 4.676 4.350 -0.002 0.000 0.287 340 T C -1.057 173.832 174.700 0.314 0.000 0.992 340 T CA -0.295 61.905 62.100 0.167 0.000 1.076 340 T CB 1.307 70.275 68.868 0.166 0.000 0.961 340 T HN 0.517 nan 8.240 nan 0.000 0.490 341 E N 3.849 124.157 120.200 0.181 0.000 2.279 341 E HA 0.308 4.657 4.350 -0.002 0.000 0.252 341 E C -2.659 174.054 176.600 0.188 0.000 0.894 341 E CA -2.307 54.237 56.400 0.239 0.000 0.785 341 E CB 1.449 31.304 29.700 0.259 0.000 1.237 341 E HN 0.304 nan 8.360 nan 0.000 0.418 342 P HA 0.299 nan 4.420 nan 0.000 0.284 342 P C -1.152 176.179 177.300 0.052 0.000 1.258 342 P CA -0.701 62.432 63.100 0.056 0.000 0.824 342 P CB 1.484 33.200 31.700 0.028 0.000 1.038 343 K N 1.751 122.154 120.400 0.004 0.000 2.426 343 K HA 0.449 4.767 4.320 -0.002 0.000 0.251 343 K C -0.865 175.634 176.600 -0.169 0.000 0.941 343 K CA -0.623 55.625 56.287 -0.064 0.000 0.808 343 K CB 2.171 34.690 32.500 0.031 0.000 1.265 343 K HN 0.440 nan 8.250 nan 0.000 0.432 344 D N 1.453 121.674 120.400 -0.299 0.000 2.248 344 D HA 0.387 5.025 4.640 -0.002 0.000 0.246 344 D C -0.803 175.243 176.300 -0.423 0.000 1.027 344 D CA -0.201 53.678 54.000 -0.202 0.000 0.853 344 D CB 1.252 41.999 40.800 -0.088 0.000 1.243 344 D HN 0.273 nan 8.370 nan 0.000 0.462 345 Y N 0.345 120.673 120.300 0.046 0.000 2.391 345 Y HA 0.270 4.818 4.550 -0.003 0.000 0.341 345 Y C 0.429 176.360 175.900 0.052 0.000 0.965 345 Y CA -0.978 57.150 58.100 0.047 0.000 1.067 345 Y CB 1.872 40.357 38.460 0.042 0.000 1.199 345 Y HN 0.037 nan 8.280 nan 0.000 0.450 346 K N 2.435 122.938 120.400 0.171 0.000 2.227 346 K HA 0.627 4.946 4.320 -0.002 0.000 0.280 346 K C -1.420 175.257 176.600 0.128 0.000 1.041 346 K CA -0.445 55.918 56.287 0.128 0.000 0.905 346 K CB 0.725 33.279 32.500 0.090 0.000 1.068 346 K HN 0.553 nan 8.250 nan 0.000 0.470 347 V N 4.052 124.035 119.914 0.115 0.000 2.328 347 V HA 0.404 4.523 4.120 -0.002 0.000 0.278 347 V C -0.106 176.046 176.094 0.097 0.000 1.021 347 V CA -0.948 61.406 62.300 0.089 0.000 0.838 347 V CB 0.956 32.828 31.823 0.082 0.000 0.999 347 V HN 0.912 nan 8.190 nan 0.000 0.447 348 A N 6.557 129.444 122.820 0.111 0.000 2.301 348 A HA 0.661 4.980 4.320 -0.002 0.000 0.298 348 A C -1.120 176.581 177.584 0.196 0.000 1.185 348 A CA -1.472 50.684 52.037 0.198 0.000 0.830 348 A CB 0.580 19.803 19.000 0.371 0.000 1.112 348 A HN 0.668 nan 8.150 nan 0.000 0.508 349 P HA -0.300 nan 4.420 nan 0.000 0.229 349 P C 0.833 178.191 177.300 0.097 0.000 1.152 349 P CA 2.244 65.393 63.100 0.082 0.000 0.915 349 P CB -0.252 31.460 31.700 0.020 0.000 0.784 350 H N -1.634 117.433 119.070 -0.004 0.000 2.832 350 H HA 0.273 4.827 4.556 -0.002 0.000 0.297 350 H C 0.137 175.473 175.328 0.013 0.000 1.103 350 H CA 0.292 56.340 56.048 -0.000 0.000 1.201 350 H CB -1.402 28.360 29.762 -0.001 0.000 1.291 350 H HN 0.202 nan 8.280 nan 0.000 0.614 351 M N 1.085 120.547 119.600 -0.229 0.000 2.446 351 M HA 0.215 4.694 4.480 -0.002 0.000 0.294 351 M C -0.977 175.279 176.300 -0.075 0.000 1.158 351 M CA -0.713 54.450 55.300 -0.228 0.000 0.899 351 M CB 2.546 34.988 32.600 -0.263 0.000 1.687 351 M HN 0.005 nan 8.290 nan 0.000 0.455 352 N N 1.569 120.233 118.700 -0.059 0.000 2.479 352 N HA 0.416 5.155 4.740 -0.002 0.000 0.261 352 N C -1.549 173.948 175.510 -0.022 0.000 0.979 352 N CA -0.359 52.681 53.050 -0.018 0.000 0.930 352 N CB 1.481 39.962 38.487 -0.009 0.000 1.172 352 N HN 0.423 nan 8.380 nan 0.000 0.499 353 V N 5.965 125.875 119.914 -0.006 0.000 2.390 353 V HA 0.063 4.182 4.120 -0.002 0.000 0.260 353 V C 1.880 177.958 176.094 -0.027 0.000 1.043 353 V CA 0.169 62.457 62.300 -0.020 0.000 1.047 353 V CB -0.354 31.466 31.823 -0.004 0.000 1.066 353 V HN 0.738 nan 8.190 nan 0.000 0.481 354 I N 4.187 124.733 120.570 -0.040 0.000 2.546 354 I HA -0.036 4.132 4.170 -0.002 0.000 0.255 354 I C 0.723 176.812 176.117 -0.048 0.000 1.163 354 I CA 0.894 62.171 61.300 -0.038 0.000 1.457 354 I CB 0.414 38.389 38.000 -0.040 0.000 1.092 354 I HN 0.372 nan 8.210 nan 0.000 0.434 355 V N 2.636 122.513 119.914 -0.063 0.000 2.532 355 V HA 0.317 4.435 4.120 -0.002 0.000 0.295 355 V C -1.936 174.103 176.094 -0.092 0.000 1.041 355 V CA -1.370 60.883 62.300 -0.078 0.000 0.926 355 V CB 1.440 33.208 31.823 -0.092 0.000 0.992 355 V HN 0.046 nan 8.190 nan 0.000 0.457 356 P HA 0.287 nan 4.420 nan 0.000 0.281 356 P C -0.904 176.296 177.300 -0.168 0.000 1.281 356 P CA -0.541 62.483 63.100 -0.127 0.000 0.811 356 P CB 0.884 32.516 31.700 -0.114 0.000 1.154 357 E N -0.323 119.758 120.200 -0.200 0.000 2.366 357 E HA 0.317 4.666 4.350 -0.002 0.000 0.266 357 E C 1.091 177.562 176.600 -0.216 0.000 1.015 357 E CA 1.058 57.318 56.400 -0.232 0.000 0.906 357 E CB -0.900 28.636 29.700 -0.275 0.000 0.979 357 E HN 0.776 nan 8.360 nan 0.000 0.443 358 G N 2.728 111.350 108.800 -0.296 0.000 2.195 358 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.246 358 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.246 358 G C 0.459 175.226 174.900 -0.222 0.000 0.984 358 G CA 0.092 45.033 45.100 -0.265 0.000 0.633 358 G HN 1.064 nan 8.290 nan 0.000 0.525 359 A N 0.458 123.155 122.820 -0.205 0.000 2.531 359 A HA 0.516 4.834 4.320 -0.002 0.000 0.236 359 A C 0.639 178.138 177.584 -0.142 0.000 1.062 359 A CA 0.765 52.712 52.037 -0.151 0.000 0.760 359 A CB 0.220 19.141 19.000 -0.131 0.000 0.995 359 A HN 0.481 nan 8.150 nan 0.000 0.501 360 K N 1.414 121.756 120.400 -0.098 0.000 2.201 360 K HA 0.539 4.858 4.320 -0.002 0.000 0.278 360 K C -0.890 175.676 176.600 -0.056 0.000 1.027 360 K CA -0.401 55.843 56.287 -0.072 0.000 0.909 360 K CB 1.615 34.085 32.500 -0.049 0.000 1.062 360 K HN 0.395 nan 8.250 nan 0.000 0.465 361 V N 2.550 122.441 119.914 -0.038 0.000 3.001 361 V HA 0.283 4.401 4.120 -0.002 0.000 0.314 361 V C -0.661 175.440 176.094 0.012 0.000 1.099 361 V CA -0.932 61.356 62.300 -0.020 0.000 0.989 361 V CB 2.199 34.007 31.823 -0.026 0.000 1.040 361 V HN 0.675 nan 8.190 nan 0.000 0.434 362 Q N 1.134 120.940 119.800 0.009 0.000 2.351 362 Q HA 0.682 5.020 4.340 -0.002 0.000 0.273 362 Q C -0.078 175.932 176.000 0.016 0.000 1.077 362 Q CA -0.631 55.180 55.803 0.014 0.000 0.843 362 Q CB 1.995 30.733 28.738 -0.000 0.000 1.367 362 Q HN 0.936 nan 8.270 nan 0.000 0.449 363 A N 0.056 122.879 122.820 0.005 0.000 2.586 363 A HA 0.338 4.657 4.320 -0.002 0.000 0.231 363 A C 1.263 178.842 177.584 -0.008 0.000 1.055 363 A CA 1.379 53.410 52.037 -0.010 0.000 0.756 363 A CB -0.650 18.330 19.000 -0.033 0.000 0.988 363 A HN 1.074 nan 8.150 nan 0.000 0.509 364 G N 0.532 109.327 108.800 -0.009 0.000 2.347 364 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.247 364 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.247 364 G C 0.365 175.259 174.900 -0.011 0.000 1.037 364 G CA 0.736 45.830 45.100 -0.010 0.000 0.622 364 G HN 1.203 nan 8.290 nan 0.000 0.521 365 E N 1.410 121.605 120.200 -0.009 0.000 2.480 365 E HA 0.248 4.597 4.350 -0.002 0.000 0.258 365 E C 0.647 177.229 176.600 -0.030 0.000 0.984 365 E CA -0.137 56.252 56.400 -0.018 0.000 0.930 365 E CB 0.242 29.932 29.700 -0.017 0.000 0.936 365 E HN 0.381 nan 8.360 nan 0.000 0.466 366 K N 5.370 125.748 120.400 -0.035 0.000 2.349 366 K HA 0.052 4.371 4.320 -0.002 0.000 0.289 366 K C 0.531 177.091 176.600 -0.066 0.000 1.064 366 K CA -0.157 56.101 56.287 -0.048 0.000 0.947 366 K CB 0.438 32.915 32.500 -0.038 0.000 1.007 366 K HN 0.618 nan 8.250 nan 0.000 0.478 367 I N 3.378 123.889 120.570 -0.098 0.000 2.512 367 I HA -0.040 4.129 4.170 -0.002 0.000 0.247 367 I C 0.099 176.151 176.117 -0.108 0.000 1.094 367 I CA 0.297 61.524 61.300 -0.123 0.000 1.427 367 I CB 0.584 38.463 38.000 -0.202 0.000 1.149 367 I HN 0.291 nan 8.210 nan 0.000 0.438 368 V N 1.187 121.033 119.914 -0.113 0.000 2.540 368 V HA 0.673 4.792 4.120 -0.002 0.000 0.302 368 V C -0.164 175.888 176.094 -0.070 0.000 1.035 368 V CA -0.811 61.439 62.300 -0.084 0.000 0.873 368 V CB 1.551 33.323 31.823 -0.084 0.000 0.992 368 V HN 0.213 nan 8.190 nan 0.000 0.428 369 A N 3.317 126.101 122.820 -0.060 0.000 2.299 369 A HA 1.066 5.385 4.320 -0.002 0.000 0.332 369 A C -0.110 177.431 177.584 -0.071 0.000 1.131 369 A CA -0.054 51.951 52.037 -0.052 0.000 0.844 369 A CB 1.687 20.665 19.000 -0.037 0.000 1.251 369 A HN 1.939 nan 8.150 nan 0.000 0.486 370 A N -0.358 122.426 122.820 -0.059 0.000 2.590 370 A HA 0.490 4.809 4.320 -0.002 0.000 0.294 370 A C 0.314 177.886 177.584 -0.020 0.000 1.046 370 A CA -0.144 51.850 52.037 -0.072 0.000 0.684 370 A CB -0.366 18.552 19.000 -0.136 0.000 1.279 370 A HN 1.157 nan 8.150 nan 0.000 0.415 371 I N -0.718 119.857 120.570 0.007 0.000 2.530 371 I HA -0.071 4.097 4.170 -0.002 0.000 0.257 371 I C 0.632 176.766 176.117 0.028 0.000 1.179 371 I CA 1.184 62.498 61.300 0.023 0.000 1.440 371 I CB -0.214 37.809 38.000 0.039 0.000 1.087 371 I HN 0.592 nan 8.210 nan 0.000 0.440 372 D N 1.789 122.211 120.400 0.037 0.000 2.192 372 D HA 0.178 4.817 4.640 -0.002 0.000 0.246 372 D C -1.738 174.577 176.300 0.025 0.000 1.042 372 D CA -2.149 51.874 54.000 0.039 0.000 0.847 372 D CB 2.758 43.596 40.800 0.063 0.000 1.186 372 D HN -0.169 nan 8.370 nan 0.000 0.461 373 P HA -0.174 nan 4.420 nan 0.000 0.212 373 P C 1.028 178.342 177.300 0.022 0.000 1.180 373 P CA 1.139 64.249 63.100 0.016 0.000 0.906 373 P CB 0.323 32.032 31.700 0.015 0.000 0.782 374 E N 0.164 120.382 120.200 0.030 0.000 2.393 374 E HA -0.219 4.129 4.350 -0.002 0.000 0.201 374 E C 1.905 178.534 176.600 0.048 0.000 1.025 374 E CA 1.184 57.607 56.400 0.038 0.000 0.856 374 E CB -0.669 29.055 29.700 0.040 0.000 0.771 374 E HN 0.177 nan 8.360 nan 0.000 0.526 375 E N 0.199 120.425 120.200 0.044 0.000 2.140 375 E HA -0.012 4.337 4.350 -0.002 0.000 0.191 375 E C 0.116 176.723 176.600 0.012 0.000 0.973 375 E CA 0.219 56.645 56.400 0.042 0.000 0.829 375 E CB 0.063 29.789 29.700 0.043 0.000 0.781 375 E HN 0.187 nan 8.360 nan 0.000 0.466 376 E N 0.065 120.265 120.200 -0.001 0.000 2.485 376 E HA -0.009 4.339 4.350 -0.002 0.000 0.266 376 E C -0.554 176.037 176.600 -0.015 0.000 1.090 376 E CA 0.337 56.726 56.400 -0.019 0.000 0.987 376 E CB 0.826 30.516 29.700 -0.016 0.000 0.974 376 E HN -0.093 nan 8.360 nan 0.000 0.455 377 V N 3.301 123.181 119.914 -0.057 0.000 2.482 377 V HA 0.342 4.460 4.120 -0.002 0.000 0.295 377 V C -0.085 175.926 176.094 -0.138 0.000 1.026 377 V CA -0.477 61.756 62.300 -0.112 0.000 0.856 377 V CB 1.033 32.717 31.823 -0.232 0.000 1.001 377 V HN 0.406 nan 8.190 nan 0.000 0.424 378 I N 3.736 124.256 120.570 -0.083 0.000 2.406 378 I HA 0.651 4.819 4.170 -0.002 0.000 0.290 378 I C 0.770 176.880 176.117 -0.011 0.000 0.999 378 I CA -0.811 60.459 61.300 -0.050 0.000 1.124 378 I CB 1.933 39.923 38.000 -0.016 0.000 1.289 378 I HN 0.645 nan 8.210 nan 0.000 0.441 379 A N 5.231 128.058 122.820 0.011 0.000 2.566 379 A HA 0.036 4.355 4.320 -0.002 0.000 0.245 379 A C 1.149 178.780 177.584 0.079 0.000 1.056 379 A CA 0.204 52.329 52.037 0.146 0.000 0.757 379 A CB -0.035 19.053 19.000 0.147 0.000 0.979 379 A HN 0.913 nan 8.150 nan 0.000 0.508 380 E N 1.241 121.437 120.200 -0.006 0.000 2.106 380 E HA 0.130 4.478 4.350 -0.002 0.000 0.192 380 E C 0.782 177.200 176.600 -0.303 0.000 0.984 380 E CA 1.211 57.440 56.400 -0.285 0.000 0.806 380 E CB -0.021 29.303 29.700 -0.625 0.000 0.750 380 E HN 0.890 nan 8.360 nan 0.000 0.458 381 A N 0.612 123.246 122.820 -0.311 0.000 2.483 381 A HA 0.186 4.504 4.320 -0.002 0.000 0.294 381 A C -1.272 176.347 177.584 0.059 0.000 1.077 381 A CA -0.773 51.184 52.037 -0.135 0.000 0.633 381 A CB 0.527 19.404 19.000 -0.204 0.000 1.318 381 A HN 0.078 nan 8.150 nan 0.000 0.455 382 E N -0.122 120.103 120.200 0.042 0.000 2.708 382 E HA 0.318 4.667 4.350 -0.002 0.000 0.260 382 E C 0.426 177.121 176.600 0.157 0.000 0.937 382 E CA 1.154 57.598 56.400 0.072 0.000 0.953 382 E CB 0.168 29.883 29.700 0.024 0.000 0.915 382 E HN 1.478 nan 8.360 nan 0.000 0.487 383 G N 1.684 110.555 108.800 0.117 0.000 2.490 383 G HA2 0.423 4.381 3.960 -0.002 0.000 0.308 383 G HA3 0.423 4.381 3.960 -0.002 0.000 0.308 383 G C -1.537 173.346 174.900 -0.028 0.000 1.286 383 G CA -0.365 44.782 45.100 0.079 0.000 0.825 383 G HN 0.489 nan 8.290 nan 0.000 0.479 384 V N 0.448 120.309 119.914 -0.089 0.000 2.482 384 V HA 0.481 4.600 4.120 -0.002 0.000 0.295 384 V C 0.121 176.024 176.094 -0.318 0.000 1.026 384 V CA -0.678 61.515 62.300 -0.178 0.000 0.856 384 V CB 1.338 33.082 31.823 -0.131 0.000 1.001 384 V HN 0.663 nan 8.190 nan 0.000 0.424 385 V N 5.170 124.874 119.914 -0.349 0.000 2.715 385 V HA 0.355 4.473 4.120 -0.002 0.000 0.299 385 V C -0.106 175.646 176.094 -0.570 0.000 1.054 385 V CA 0.014 62.115 62.300 -0.332 0.000 1.077 385 V CB 0.715 32.405 31.823 -0.221 0.000 0.972 385 V HN 0.802 nan 8.190 nan 0.000 0.484 386 H N 4.227 123.251 119.070 -0.076 0.000 2.771 386 H HA 0.509 5.063 4.556 -0.004 0.000 0.361 386 H C -0.896 174.299 175.328 -0.220 0.000 1.108 386 H CA -0.621 55.341 56.048 -0.143 0.000 1.201 386 H CB 1.935 31.684 29.762 -0.022 0.000 1.681 386 H HN 0.418 nan 8.280 nan 0.000 0.534 387 L N 3.790 124.850 121.223 -0.272 0.000 2.309 387 L HA 0.400 4.739 4.340 -0.002 0.000 0.282 387 L C -0.004 176.648 176.870 -0.363 0.000 1.036 387 L CA -0.521 54.190 54.840 -0.215 0.000 0.806 387 L CB 0.947 42.884 42.059 -0.203 0.000 1.220 387 L HN 0.476 nan 8.230 nan 0.000 0.429 388 H N 1.862 121.066 119.070 0.224 0.000 2.895 388 H HA 0.253 4.808 4.556 -0.003 0.000 0.373 388 H C -0.629 174.790 175.328 0.152 0.000 1.174 388 H CA -0.817 55.355 56.048 0.206 0.000 1.144 388 H CB 2.091 31.924 29.762 0.117 0.000 1.793 388 H HN 0.573 nan 8.280 nan 0.000 0.551 389 E N 0.536 120.859 120.200 0.205 0.000 2.302 389 E HA -0.128 4.221 4.350 -0.002 0.000 0.186 389 E C -2.629 173.973 176.600 0.004 0.000 1.444 389 E CA -0.134 56.310 56.400 0.073 0.000 0.671 389 E CB -0.770 28.988 29.700 0.097 0.000 1.122 389 E HN 0.285 nan 8.360 nan 0.000 0.366 390 P HA 0.077 nan 4.420 nan 0.000 0.279 390 P C 0.498 177.737 177.300 -0.101 0.000 1.239 390 P CA 0.104 63.082 63.100 -0.202 0.000 0.789 390 P CB 1.598 32.905 31.700 -0.656 0.000 0.933 391 A N 3.248 126.086 122.820 0.030 0.000 2.024 391 A HA -0.025 4.293 4.320 -0.002 0.000 0.220 391 A C 0.991 178.600 177.584 0.041 0.000 1.164 391 A CA 1.742 53.837 52.037 0.097 0.000 0.643 391 A CB -0.755 18.413 19.000 0.279 0.000 0.806 391 A HN 0.777 nan 8.150 nan 0.000 0.451 392 S N -2.776 112.896 115.700 -0.047 0.000 2.611 392 S HA 0.706 5.175 4.470 -0.002 0.000 0.268 392 S C -1.066 173.448 174.600 -0.142 0.000 1.156 392 S CA -0.788 57.380 58.200 -0.053 0.000 0.817 392 S CB 0.879 64.091 63.200 0.021 0.000 1.122 392 S HN 0.274 nan 8.310 nan 0.000 0.466 393 I N 1.183 121.721 120.570 -0.054 0.000 2.582 393 I HA 0.491 4.660 4.170 -0.002 0.000 0.292 393 I C -1.590 174.576 176.117 0.081 0.000 1.066 393 I CA -0.909 60.359 61.300 -0.053 0.000 1.053 393 I CB 2.051 39.993 38.000 -0.097 0.000 1.241 393 I HN 0.663 nan 8.210 nan 0.000 0.421 394 L N 8.132 129.386 121.223 0.050 0.000 2.298 394 L HA 0.568 4.906 4.340 -0.002 0.000 0.284 394 L C -0.880 176.042 176.870 0.087 0.000 1.013 394 L CA -0.301 54.596 54.840 0.095 0.000 0.824 394 L CB 1.387 43.466 42.059 0.032 0.000 1.221 394 L HN 0.288 nan 8.230 nan 0.000 0.418 395 V N 5.771 125.772 119.914 0.144 0.000 2.509 395 V HA 0.531 4.650 4.120 -0.002 0.000 0.284 395 V C -0.191 175.950 176.094 0.079 0.000 1.047 395 V CA -0.523 61.821 62.300 0.073 0.000 0.952 395 V CB 1.680 33.533 31.823 0.050 0.000 0.988 395 V HN 0.561 nan 8.190 nan 0.000 0.469 396 V N 5.237 125.177 119.914 0.042 0.000 2.483 396 V HA 0.363 4.482 4.120 -0.002 0.000 0.297 396 V C 0.086 176.196 176.094 0.028 0.000 1.027 396 V CA -1.206 61.118 62.300 0.040 0.000 0.855 396 V CB 1.996 33.838 31.823 0.032 0.000 0.995 396 V HN 0.909 nan 8.190 nan 0.000 0.424 397 K N 4.432 124.852 120.400 0.034 0.000 2.395 397 K HA 0.590 4.909 4.320 -0.002 0.000 0.283 397 K C -0.475 176.133 176.600 0.015 0.000 1.068 397 K CA 0.689 56.990 56.287 0.023 0.000 1.039 397 K CB 0.462 32.980 32.500 0.029 0.000 0.924 397 K HN 1.057 nan 8.250 nan 0.000 0.468 398 A N 4.088 126.908 122.820 0.000 0.000 2.522 398 A HA 0.504 4.823 4.320 -0.002 0.000 0.294 398 A C -1.229 176.334 177.584 -0.034 0.000 1.001 398 A CA -1.030 51.007 52.037 0.000 0.000 0.642 398 A CB 0.916 19.926 19.000 0.015 0.000 1.326 398 A HN 0.715 nan 8.150 nan 0.000 0.435 399 R N -0.493 119.981 120.500 -0.044 0.000 2.856 399 R HA 0.799 5.137 4.340 -0.002 0.000 0.258 399 R C -1.279 174.863 176.300 -0.263 0.000 1.066 399 R CA -0.843 55.143 56.100 -0.190 0.000 1.045 399 R CB 2.098 32.256 30.300 -0.237 0.000 1.178 399 R HN 0.730 nan 8.270 nan 0.000 0.499 400 V N 2.298 121.916 119.914 -0.494 0.000 2.623 400 V HA 0.429 4.548 4.120 -0.002 0.000 0.304 400 V C -1.865 173.920 176.094 -0.514 0.000 1.054 400 V CA -0.608 61.491 62.300 -0.336 0.000 0.882 400 V CB 1.508 33.236 31.823 -0.159 0.000 1.002 400 V HN 0.607 nan 8.190 nan 0.000 0.424 401 Y N 7.985 128.301 120.300 0.027 0.000 2.376 401 Y HA 0.566 5.113 4.550 -0.004 0.000 0.326 401 Y C -2.232 173.716 175.900 0.081 0.000 0.970 401 Y CA -2.797 55.328 58.100 0.042 0.000 1.248 401 Y CB 1.555 40.042 38.460 0.046 0.000 1.117 401 Y HN 0.479 nan 8.280 nan 0.000 0.476 402 P HA 0.284 nan 4.420 nan 0.000 0.276 402 P C -0.964 176.387 177.300 0.084 0.000 1.244 402 P CA -0.206 62.892 63.100 -0.004 0.000 0.801 402 P CB 1.227 32.869 31.700 -0.097 0.000 1.006 403 F N -1.357 118.609 119.950 0.026 0.000 2.576 403 F HA 0.557 5.083 4.527 -0.002 0.000 0.313 403 F C 0.943 176.747 175.800 0.006 0.000 1.078 403 F CA -1.052 56.959 58.000 0.017 0.000 0.921 403 F CB 0.834 39.842 39.000 0.014 0.000 1.232 403 F HN 0.095 nan 8.300 nan 0.000 0.459 404 E N 0.618 120.914 120.200 0.160 0.000 2.122 404 E HA 0.067 4.416 4.350 -0.002 0.000 0.190 404 E C -0.327 176.378 176.600 0.175 0.000 0.977 404 E CA 1.044 57.491 56.400 0.079 0.000 0.820 404 E CB 0.146 29.881 29.700 0.057 0.000 0.770 404 E HN 0.727 nan 8.360 nan 0.000 0.462 405 D N 0.381 120.951 120.400 0.283 0.000 2.744 405 D HA 0.017 4.656 4.640 -0.002 0.000 0.304 405 D C -0.979 175.421 176.300 0.166 0.000 1.179 405 D CA -0.499 53.636 54.000 0.226 0.000 1.024 405 D CB 1.292 42.152 40.800 0.100 0.000 1.453 405 D HN -0.015 nan 8.370 nan 0.000 0.529 406 D N 0.241 120.663 120.400 0.038 0.000 4.662 406 D HA -0.166 4.473 4.640 -0.002 0.000 0.116 406 D C -0.271 175.872 176.300 -0.262 0.000 0.953 406 D CA 0.485 54.431 54.000 -0.091 0.000 0.570 406 D CB 0.033 40.800 40.800 -0.054 0.000 1.127 406 D HN -0.070 nan 8.370 nan 0.000 0.595 407 V N 1.792 121.471 119.914 -0.393 0.000 2.465 407 V HA 0.453 4.571 4.120 -0.002 0.000 0.279 407 V C 1.426 177.371 176.094 -0.249 0.000 1.045 407 V CA 0.419 62.428 62.300 -0.485 0.000 0.938 407 V CB 1.053 32.545 31.823 -0.551 0.000 0.986 407 V HN 0.782 nan 8.190 nan 0.000 0.467 408 E N 3.627 123.707 120.200 -0.201 0.000 2.411 408 E HA 0.539 4.888 4.350 -0.002 0.000 0.204 408 E C -0.212 176.321 176.600 -0.111 0.000 1.059 408 E CA 0.107 56.430 56.400 -0.128 0.000 1.112 408 E CB 0.732 30.371 29.700 -0.102 0.000 1.168 408 E HN 0.524 nan 8.360 nan 0.000 0.445 409 V N -0.585 119.254 119.914 -0.124 0.000 3.188 409 V HA 0.697 4.816 4.120 -0.002 0.000 0.305 409 V C -0.353 175.695 176.094 -0.077 0.000 1.232 409 V CA -0.733 61.513 62.300 -0.090 0.000 1.043 409 V CB 2.605 34.375 31.823 -0.088 0.000 1.068 409 V HN 0.301 nan 8.190 nan 0.000 0.439 410 T N 0.379 114.904 114.554 -0.048 0.000 2.876 410 T HA 0.372 4.721 4.350 -0.002 0.000 0.289 410 T C -0.306 174.386 174.700 -0.012 0.000 1.014 410 T CA -0.456 61.626 62.100 -0.031 0.000 0.986 410 T CB 1.616 70.472 68.868 -0.022 0.000 1.021 410 T HN 0.701 nan 8.240 nan 0.000 0.458 411 T N 2.643 117.196 114.554 -0.001 0.000 2.831 411 T HA 0.404 4.752 4.350 -0.002 0.000 0.291 411 T C 1.407 176.118 174.700 0.019 0.000 0.981 411 T CA 1.373 63.482 62.100 0.015 0.000 1.174 411 T CB 0.057 68.938 68.868 0.022 0.000 0.929 411 T HN 1.033 nan 8.240 nan 0.000 0.532 412 G N 3.900 112.715 108.800 0.025 0.000 2.541 412 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.201 412 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.201 412 G C -0.099 174.813 174.900 0.020 0.000 1.026 412 G CA -0.516 44.601 45.100 0.029 0.000 0.687 412 G HN 0.647 nan 8.290 nan 0.000 0.492 413 D N 1.281 121.687 120.400 0.010 0.000 2.419 413 D HA 0.409 5.048 4.640 -0.002 0.000 0.236 413 D C 0.837 177.143 176.300 0.010 0.000 1.165 413 D CA 0.401 54.404 54.000 0.005 0.000 0.882 413 D CB 0.898 41.694 40.800 -0.007 0.000 1.201 413 D HN 0.330 nan 8.370 nan 0.000 0.443 414 R N 0.149 120.656 120.500 0.013 0.000 2.573 414 R HA 0.638 4.977 4.340 -0.002 0.000 0.272 414 R C -0.898 175.416 176.300 0.024 0.000 1.009 414 R CA -0.601 55.515 56.100 0.026 0.000 1.059 414 R CB 1.099 31.419 30.300 0.034 0.000 1.112 414 R HN 0.201 nan 8.270 nan 0.000 0.517 415 V N 0.673 120.609 119.914 0.037 0.000 3.188 415 V HA 0.878 4.996 4.120 -0.002 0.000 0.305 415 V C -0.979 175.123 176.094 0.013 0.000 1.232 415 V CA -0.601 61.700 62.300 0.001 0.000 1.043 415 V CB 2.125 33.916 31.823 -0.054 0.000 1.068 415 V HN 0.925 nan 8.190 nan 0.000 0.439 416 A N 1.850 124.609 122.820 -0.103 0.000 2.532 416 A HA 0.986 5.305 4.320 -0.002 0.000 0.290 416 A C -3.131 174.186 177.584 -0.445 0.000 1.143 416 A CA -1.989 49.824 52.037 -0.373 0.000 0.728 416 A CB 1.978 20.911 19.000 -0.113 0.000 1.317 416 A HN 0.590 nan 8.150 nan 0.000 0.414 417 P HA 0.343 nan 4.420 nan 0.000 0.265 417 P C 0.899 178.067 177.300 -0.220 0.000 1.222 417 P CA 2.000 64.879 63.100 -0.367 0.000 0.767 417 P CB 0.631 32.122 31.700 -0.349 0.000 0.801 418 G N 3.422 112.115 108.800 -0.178 0.000 2.905 418 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.199 418 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.199 418 G C -0.486 174.337 174.900 -0.129 0.000 1.370 418 G CA -0.566 44.459 45.100 -0.125 0.000 0.966 418 G HN 0.474 nan 8.290 nan 0.000 0.522 419 D N 2.013 122.335 120.400 -0.131 0.000 2.923 419 D HA 0.286 4.925 4.640 -0.002 0.000 0.220 419 D C 1.028 177.246 176.300 -0.138 0.000 1.099 419 D CA 0.583 54.513 54.000 -0.117 0.000 0.807 419 D CB 0.823 41.556 40.800 -0.111 0.000 1.155 419 D HN 0.448 nan 8.370 nan 0.000 0.524 420 V N 3.638 123.487 119.914 -0.108 0.000 2.843 420 V HA 0.047 4.166 4.120 -0.002 0.000 0.305 420 V C 1.511 177.531 176.094 -0.123 0.000 1.065 420 V CA 0.083 62.317 62.300 -0.110 0.000 1.116 420 V CB 1.001 32.777 31.823 -0.079 0.000 0.968 420 V HN 0.492 nan 8.190 nan 0.000 0.487 421 L N 2.372 123.515 121.223 -0.133 0.000 2.730 421 L HA 0.670 5.008 4.340 -0.002 0.000 0.236 421 L C 0.563 177.341 176.870 -0.153 0.000 1.061 421 L CA 0.710 55.466 54.840 -0.139 0.000 0.898 421 L CB 0.388 42.356 42.059 -0.151 0.000 1.270 421 L HN 0.766 nan 8.230 nan 0.000 0.500 422 A N -0.962 121.787 122.820 -0.118 0.000 2.515 422 A HA 0.458 4.777 4.320 -0.002 0.000 0.292 422 A C -1.356 176.204 177.584 -0.040 0.000 1.065 422 A CA -0.453 51.504 52.037 -0.134 0.000 0.641 422 A CB 0.467 19.303 19.000 -0.274 0.000 1.306 422 A HN 0.153 nan 8.150 nan 0.000 0.441 423 D N -0.030 120.357 120.400 -0.021 0.000 2.697 423 D HA 0.061 4.700 4.640 -0.002 0.000 0.238 423 D C 0.927 177.225 176.300 -0.003 0.000 1.152 423 D CA 3.079 57.090 54.000 0.019 0.000 0.666 423 D CB -1.559 39.280 40.800 0.065 0.000 1.037 423 D HN 2.337 nan 8.370 nan 0.000 0.423 424 G N -0.230 108.557 108.800 -0.022 0.000 2.682 424 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.256 424 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.256 424 G C 1.181 176.063 174.900 -0.029 0.000 1.333 424 G CA 0.447 45.532 45.100 -0.024 0.000 0.904 424 G HN 0.960 nan 8.290 nan 0.000 0.569 425 G N -0.171 108.612 108.800 -0.028 0.000 2.843 425 G HA2 0.374 4.332 3.960 -0.002 0.000 0.205 425 G HA3 0.374 4.332 3.960 -0.002 0.000 0.205 425 G C 1.675 176.558 174.900 -0.028 0.000 1.160 425 G CA 1.957 47.036 45.100 -0.034 0.000 0.819 425 G HN 1.575 nan 8.290 nan 0.000 0.516 426 K N -0.057 120.334 120.400 -0.015 0.000 2.026 426 K HA 0.193 4.511 4.320 -0.002 0.000 0.208 426 K C 1.126 177.726 176.600 0.000 0.000 1.048 426 K CA 1.258 57.544 56.287 -0.000 0.000 0.929 426 K CB -0.441 32.069 32.500 0.016 0.000 0.713 426 K HN 0.251 nan 8.250 nan 0.000 0.439 427 V N 1.803 121.715 119.914 -0.004 0.000 2.334 427 V HA 0.557 4.675 4.120 -0.002 0.000 0.267 427 V C 0.243 176.274 176.094 -0.105 0.000 1.040 427 V CA -0.481 61.810 62.300 -0.014 0.000 0.866 427 V CB 0.283 32.131 31.823 0.041 0.000 1.019 427 V HN 0.671 nan 8.190 nan 0.000 0.468 428 K N 2.509 122.818 120.400 -0.152 0.000 2.281 428 K HA 0.829 5.148 4.320 -0.002 0.000 0.242 428 K C 0.118 176.450 176.600 -0.447 0.000 0.971 428 K CA -0.314 55.838 56.287 -0.224 0.000 0.834 428 K CB 1.888 34.303 32.500 -0.142 0.000 1.181 428 K HN 0.638 nan 8.250 nan 0.000 0.435 429 S N -0.500 114.914 115.700 -0.477 0.000 2.669 429 S HA 0.283 4.752 4.470 -0.002 0.000 0.270 429 S C 0.263 174.660 174.600 -0.337 0.000 1.225 429 S CA 0.178 57.974 58.200 -0.674 0.000 0.991 429 S CB 0.553 63.493 63.200 -0.433 0.000 0.987 429 S HN 0.643 nan 8.310 nan 0.000 0.552 430 E N 0.560 120.672 120.200 -0.147 0.000 2.572 430 E HA 0.292 4.640 4.350 -0.002 0.000 0.220 430 E C 0.207 176.747 176.600 -0.101 0.000 0.945 430 E CA 0.025 56.400 56.400 -0.042 0.000 1.070 430 E CB 0.459 30.227 29.700 0.113 0.000 1.090 430 E HN 0.719 nan 8.360 nan 0.000 0.506 431 I N -3.153 117.346 120.570 -0.119 0.000 3.239 431 I HA 0.478 4.647 4.170 -0.002 0.000 0.314 431 I C -1.156 174.807 176.117 -0.256 0.000 1.126 431 I CA -1.468 59.724 61.300 -0.180 0.000 0.973 431 I CB 1.372 39.337 38.000 -0.059 0.000 1.252 431 I HN -0.286 nan 8.210 nan 0.000 0.463 432 Y N 0.979 121.198 120.300 -0.135 0.000 2.308 432 Y HA 0.780 5.330 4.550 -0.001 0.000 0.329 432 Y C 0.852 176.689 175.900 -0.105 0.000 1.111 432 Y CA 0.525 58.561 58.100 -0.108 0.000 1.179 432 Y CB 1.625 40.019 38.460 -0.109 0.000 1.201 432 Y HN 0.995 nan 8.280 nan 0.000 0.483 433 G N 1.921 110.783 108.800 0.103 0.000 2.343 433 G HA2 0.201 4.159 3.960 -0.002 0.000 0.289 433 G HA3 0.201 4.159 3.960 -0.002 0.000 0.289 433 G C -1.573 173.352 174.900 0.041 0.000 1.295 433 G CA -1.401 43.730 45.100 0.052 0.000 0.869 433 G HN 0.486 nan 8.290 nan 0.000 0.522 434 R N -1.262 119.260 120.500 0.037 0.000 2.649 434 R HA 0.644 4.983 4.340 -0.002 0.000 0.270 434 R C -0.539 175.786 176.300 0.041 0.000 1.105 434 R CA -0.496 55.627 56.100 0.038 0.000 1.193 434 R CB 1.109 31.438 30.300 0.049 0.000 1.120 434 R HN 0.296 nan 8.270 nan 0.000 0.561 435 V N 0.936 120.872 119.914 0.038 0.000 2.735 435 V HA 0.285 4.403 4.120 -0.002 0.000 0.310 435 V C -0.701 175.418 176.094 0.042 0.000 1.061 435 V CA -0.674 61.648 62.300 0.037 0.000 0.913 435 V CB 2.058 33.890 31.823 0.015 0.000 1.005 435 V HN 0.741 nan 8.190 nan 0.000 0.428 436 E N 2.579 122.809 120.200 0.051 0.000 2.281 436 E HA 0.362 4.711 4.350 -0.002 0.000 0.266 436 E C -1.393 175.245 176.600 0.063 0.000 0.893 436 E CA -0.534 55.897 56.400 0.051 0.000 0.798 436 E CB 2.465 32.196 29.700 0.052 0.000 1.245 436 E HN 0.383 nan 8.360 nan 0.000 0.410 437 V N 3.282 123.227 119.914 0.053 0.000 2.222 437 V HA 0.009 4.127 4.120 -0.002 0.000 0.253 437 V C 0.102 176.255 176.094 0.099 0.000 1.210 437 V CA -0.224 62.119 62.300 0.073 0.000 1.079 437 V CB 0.086 31.923 31.823 0.022 0.000 1.265 437 V HN 0.636 nan 8.190 nan 0.000 0.494 438 D N 4.311 124.781 120.400 0.118 0.000 2.342 438 D HA 0.086 4.725 4.640 -0.002 0.000 0.260 438 D C 0.608 176.979 176.300 0.119 0.000 1.278 438 D CA 0.064 54.117 54.000 0.088 0.000 0.910 438 D CB 1.089 41.922 40.800 0.054 0.000 1.079 438 D HN 0.436 nan 8.370 nan 0.000 0.496 439 L N 3.784 125.067 121.223 0.100 0.000 2.685 439 L HA 0.066 4.405 4.340 -0.002 0.000 0.233 439 L C 1.556 178.448 176.870 0.036 0.000 1.173 439 L CA -0.242 54.664 54.840 0.110 0.000 0.961 439 L CB 0.633 42.761 42.059 0.114 0.000 1.217 439 L HN 0.279 nan 8.230 nan 0.000 0.478 440 V N -0.960 118.958 119.914 0.007 0.000 3.263 440 V HA 0.034 4.153 4.120 -0.002 0.000 0.248 440 V C 1.801 177.861 176.094 -0.057 0.000 1.145 440 V CA 0.843 63.129 62.300 -0.024 0.000 1.107 440 V CB -0.007 31.801 31.823 -0.025 0.000 0.797 440 V HN 0.440 nan 8.190 nan 0.000 0.467 441 R N -0.117 120.344 120.500 -0.065 0.000 2.508 441 R HA 0.277 4.616 4.340 -0.002 0.000 0.300 441 R C 0.403 176.599 176.300 -0.173 0.000 0.970 441 R CA -0.076 55.959 56.100 -0.108 0.000 1.102 441 R CB 0.007 30.250 30.300 -0.095 0.000 1.246 441 R HN 0.419 nan 8.270 nan 0.000 0.539 442 N N 0.861 119.454 118.700 -0.178 0.000 2.688 442 N HA -0.188 4.550 4.740 -0.002 0.000 0.258 442 N C -1.368 173.671 175.510 -0.785 0.000 1.016 442 N CA 0.669 53.458 53.050 -0.436 0.000 0.747 442 N CB -0.358 37.863 38.487 -0.444 0.000 0.895 442 N HN 0.117 nan 8.380 nan 0.000 0.543 443 V N -0.066 119.688 119.914 -0.268 0.000 3.147 443 V HA 0.741 4.859 4.120 -0.002 0.000 0.306 443 V C -1.041 175.253 176.094 0.333 0.000 1.209 443 V CA -0.688 61.585 62.300 -0.045 0.000 1.023 443 V CB 2.496 34.282 31.823 -0.062 0.000 1.059 443 V HN -0.121 nan 8.190 nan 0.000 0.435 444 V N 5.474 125.611 119.914 0.372 0.000 2.407 444 V HA 0.595 4.714 4.120 -0.002 0.000 0.291 444 V C -0.101 176.138 176.094 0.241 0.000 1.018 444 V CA -0.641 61.830 62.300 0.285 0.000 0.842 444 V CB 1.710 33.677 31.823 0.239 0.000 0.996 444 V HN 0.974 nan 8.190 nan 0.000 0.426 445 R N 3.872 124.469 120.500 0.161 0.000 2.540 445 R HA 0.854 5.193 4.340 -0.002 0.000 0.287 445 R C -1.536 174.854 176.300 0.149 0.000 0.980 445 R CA -0.715 55.468 56.100 0.139 0.000 0.966 445 R CB 1.870 32.209 30.300 0.064 0.000 1.106 445 R HN 0.326 nan 8.270 nan 0.000 0.480 446 V N 3.521 123.543 119.914 0.180 0.000 2.376 446 V HA 0.191 4.310 4.120 -0.002 0.000 0.287 446 V C -0.242 175.906 176.094 0.090 0.000 1.015 446 V CA -0.936 61.448 62.300 0.140 0.000 0.834 446 V CB 1.707 33.637 31.823 0.179 0.000 1.001 446 V HN 0.617 nan 8.190 nan 0.000 0.428 447 V N 5.070 125.021 119.914 0.061 0.000 2.470 447 V HA 0.149 4.268 4.120 -0.002 0.000 0.276 447 V C 0.876 176.986 176.094 0.026 0.000 1.040 447 V CA -0.408 61.917 62.300 0.043 0.000 1.008 447 V CB 0.469 32.321 31.823 0.049 0.000 0.990 447 V HN 0.821 nan 8.190 nan 0.000 0.477 448 E N 2.374 122.578 120.200 0.006 0.000 2.467 448 E HA 0.067 4.416 4.350 -0.002 0.000 0.264 448 E C 0.133 176.709 176.600 -0.041 0.000 1.020 448 E CA 0.235 56.612 56.400 -0.037 0.000 0.945 448 E CB 0.743 30.410 29.700 -0.054 0.000 0.942 448 E HN 0.672 nan 8.360 nan 0.000 0.449 449 S N 1.532 117.169 115.700 -0.106 0.000 2.664 449 S HA 0.677 5.146 4.470 -0.002 0.000 0.304 449 S C -1.181 173.397 174.600 -0.037 0.000 1.099 449 S CA -0.298 57.879 58.200 -0.039 0.000 1.003 449 S CB 0.573 63.787 63.200 0.024 0.000 1.092 449 S HN 0.566 nan 8.310 nan 0.000 0.525 450 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 450 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 450 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 450 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 450 Y HN 0.000 nan 8.280 nan 0.000 0.758