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 1yxk_1_A DATA FIRST_RESID 141 DATA SEQUENCE SAPcPQDWIW HGENcYLFSS GSFNWEKSQE KcLSLDAKLL KINSTADLDF DATA SEQUENCE IQQAISYSSF PFWMGLSRRN PSYPWLWEDG SPLMPHLFRV RGAVSQTYPS DATA SEQUENCE GTcAYIQRGA VYAENcILAA FSIcQKKANL 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 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S C 0.000 174.505 174.600 -0.158 0.000 1.055 141 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 141 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 142 A N 3.157 125.880 122.820 -0.162 0.000 2.511 142 A HA 0.630 4.951 4.320 0.000 0.000 0.242 142 A C -0.891 176.517 177.584 -0.293 0.000 1.069 142 A CA -0.613 51.293 52.037 -0.217 0.000 0.763 142 A CB -0.340 18.561 19.000 -0.164 0.000 1.001 142 A HN 0.506 nan 8.150 nan 0.000 0.498 143 P HA -0.044 nan 4.420 nan 0.000 0.215 143 P C 0.002 177.050 177.300 -0.420 0.000 1.157 143 P CA 1.030 63.770 63.100 -0.600 0.000 0.868 143 P CB 0.122 31.019 31.700 -1.339 0.000 0.788 144 c N -2.516 115.885 118.600 -0.333 0.000 2.994 144 c HA 0.566 5.136 4.570 0.000 0.000 0.304 144 c C -2.324 171.674 174.090 -0.154 0.000 1.273 144 c CA -1.429 54.774 56.329 -0.210 0.000 1.537 144 c CB 1.186 43.700 42.510 0.008 0.000 2.001 144 c HN 0.087 nan 8.230 nan 0.000 0.471 145 P HA 0.275 nan 4.420 nan 0.000 0.277 145 P C -0.931 176.457 177.300 0.145 0.000 1.271 145 P CA -0.380 62.666 63.100 -0.089 0.000 0.795 145 P CB 0.335 31.893 31.700 -0.237 0.000 1.101 146 Q N 0.798 120.693 119.800 0.157 0.000 2.392 146 Q HA 0.033 4.373 4.340 0.000 0.000 0.262 146 Q C -0.091 176.084 176.000 0.292 0.000 1.003 146 Q CA 0.486 56.400 55.803 0.185 0.000 0.888 146 Q CB 0.128 28.941 28.738 0.124 0.000 1.260 146 Q HN 0.450 nan 8.270 nan 0.000 0.435 147 D N -0.910 119.625 120.400 0.225 0.000 2.603 147 D HA -0.171 4.469 4.640 0.000 0.000 0.180 147 D C -0.784 175.583 176.300 0.112 0.000 0.972 147 D CA 1.157 55.252 54.000 0.157 0.000 1.022 147 D CB -1.106 39.761 40.800 0.112 0.000 1.079 147 D HN 0.464 nan 8.370 nan 0.000 0.455 148 W N 0.857 122.198 121.300 0.068 0.000 2.253 148 W HA 0.633 5.293 4.660 -0.000 0.000 0.348 148 W C 0.921 177.517 176.519 0.129 0.000 1.229 148 W CA -0.392 56.994 57.345 0.067 0.000 1.335 148 W CB 0.434 29.922 29.460 0.047 0.000 1.165 148 W HN -0.199 nan 8.180 nan 0.000 0.631 149 I N 2.089 122.892 120.570 0.388 0.000 2.355 149 I HA 0.110 4.280 4.170 0.000 0.000 0.288 149 I C -0.891 175.538 176.117 0.519 0.000 0.999 149 I CA -0.851 60.695 61.300 0.411 0.000 1.163 149 I CB 0.747 38.989 38.000 0.403 0.000 1.316 149 I HN 0.305 nan 8.210 nan 0.000 0.454 150 W N 8.306 129.741 121.300 0.224 0.000 2.358 150 W HA 0.329 4.989 4.660 0.000 0.000 0.307 150 W C -0.794 175.776 176.519 0.085 0.000 1.203 150 W CA -0.384 57.045 57.345 0.139 0.000 1.279 150 W CB 0.208 29.707 29.460 0.065 0.000 1.264 150 W HN 0.463 nan 8.180 nan 0.000 0.474 151 H N 5.398 124.311 119.070 -0.261 0.000 2.934 151 H HA 0.490 5.046 4.556 0.000 0.000 0.340 151 H C 0.827 175.897 175.328 -0.430 0.000 1.008 151 H CA 0.227 55.886 56.048 -0.648 0.000 1.317 151 H CB 1.109 30.149 29.762 -1.205 0.000 1.670 151 H HN 0.827 nan 8.280 nan 0.000 0.516 152 G N 3.864 112.073 108.800 -0.984 0.000 2.629 152 G HA2 -0.391 3.569 3.960 0.000 0.000 0.313 152 G HA3 -0.391 3.569 3.960 0.000 0.000 0.313 152 G C 0.822 175.663 174.900 -0.098 0.000 1.217 152 G CA 0.764 45.568 45.100 -0.494 0.000 0.994 152 G HN 0.685 nan 8.290 nan 0.000 0.549 153 E N 1.690 121.906 120.200 0.026 0.000 2.479 153 E HA 0.125 4.475 4.350 0.000 0.000 0.193 153 E C 0.518 177.187 176.600 0.114 0.000 1.049 153 E CA 0.064 56.525 56.400 0.102 0.000 0.870 153 E CB 0.077 29.809 29.700 0.053 0.000 0.944 153 E HN 0.387 nan 8.360 nan 0.000 0.492 154 N N -0.404 118.370 118.700 0.124 0.000 2.577 154 N HA 0.336 5.076 4.740 0.000 0.000 0.285 154 N C -1.011 174.514 175.510 0.025 0.000 1.309 154 N CA -0.536 52.505 53.050 -0.015 0.000 0.798 154 N CB 1.491 39.833 38.487 -0.242 0.000 1.463 154 N HN -0.105 nan 8.380 nan 0.000 0.518 155 c N 0.713 119.224 118.600 -0.148 0.000 2.435 155 c HA 0.642 5.212 4.570 0.000 0.000 0.333 155 c C -0.824 173.237 174.090 -0.049 0.000 1.202 155 c CA -0.636 55.755 56.329 0.103 0.000 1.830 155 c CB -0.433 42.118 42.510 0.070 0.000 2.326 155 c HN 0.590 nan 8.230 nan 0.000 0.507 156 Y N 1.330 121.908 120.300 0.464 0.000 2.462 156 Y HA 0.764 5.314 4.550 0.000 0.000 0.346 156 Y C -0.333 175.361 175.900 -0.344 0.000 0.976 156 Y CA -0.924 57.257 58.100 0.135 0.000 1.044 156 Y CB 1.452 39.958 38.460 0.076 0.000 1.230 156 Y HN 0.486 nan 8.280 nan 0.000 0.455 157 L N 2.992 123.875 121.223 -0.568 0.000 2.464 157 L HA 0.607 4.947 4.340 0.000 0.000 0.266 157 L C -1.853 174.656 176.870 -0.600 0.000 0.965 157 L CA -0.577 53.690 54.840 -0.955 0.000 0.833 157 L CB 0.957 41.994 42.059 -1.704 0.000 1.296 157 L HN 0.375 nan 8.230 nan 0.000 0.405 158 F N 2.310 122.167 119.950 -0.156 0.000 2.396 158 F HA 0.481 5.008 4.527 0.000 0.000 0.343 158 F C 1.037 176.901 175.800 0.107 0.000 1.104 158 F CA -0.445 57.560 58.000 0.008 0.000 1.161 158 F CB 1.241 40.239 39.000 -0.004 0.000 1.146 158 F HN 0.557 nan 8.300 nan 0.000 0.522 159 S N 0.574 116.546 115.700 0.454 0.000 2.585 159 S HA 0.148 4.619 4.470 0.000 0.000 0.273 159 S C 1.070 175.924 174.600 0.422 0.000 1.339 159 S CA -0.105 58.312 58.200 0.361 0.000 1.028 159 S CB 1.082 64.502 63.200 0.366 0.000 0.906 159 S HN 0.717 nan 8.310 nan 0.000 0.528 160 S N 1.515 117.392 115.700 0.295 0.000 2.496 160 S HA 0.326 4.796 4.470 0.000 0.000 0.224 160 S C 0.834 175.564 174.600 0.215 0.000 0.996 160 S CA 0.032 58.395 58.200 0.272 0.000 0.927 160 S CB -0.599 62.714 63.200 0.187 0.000 0.774 160 S HN 1.259 nan 8.310 nan 0.000 0.524 161 G N 0.177 109.028 108.800 0.084 0.000 2.619 161 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 161 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 161 G C -1.455 172.900 174.900 -0.908 0.000 1.334 161 G CA -0.677 44.190 45.100 -0.388 0.000 0.934 161 G HN 0.128 nan 8.290 nan 0.000 0.476 162 S N 0.141 114.992 115.700 -1.414 0.000 2.399 162 S HA 0.711 5.181 4.470 0.000 0.000 0.301 162 S C -0.806 173.205 174.600 -0.982 0.000 1.093 162 S CA -0.581 56.867 58.200 -1.254 0.000 1.077 162 S CB -0.571 61.870 63.200 -1.264 0.000 0.980 162 S HN 0.299 nan 8.310 nan 0.000 0.494 163 F N 2.811 122.665 119.950 -0.161 0.000 2.679 163 F HA 0.488 5.015 4.527 0.000 0.000 0.341 163 F C 0.605 176.514 175.800 0.181 0.000 1.095 163 F CA -1.294 56.696 58.000 -0.017 0.000 1.004 163 F CB 0.928 39.918 39.000 -0.017 0.000 1.388 163 F HN 0.536 nan 8.300 nan 0.000 0.505 164 N N -0.624 118.307 118.700 0.385 0.000 2.424 164 N HA -0.069 4.671 4.740 0.000 0.000 0.257 164 N C 0.429 176.057 175.510 0.196 0.000 1.250 164 N CA -0.579 52.687 53.050 0.361 0.000 0.946 164 N CB 0.192 38.804 38.487 0.209 0.000 1.175 164 N HN 0.867 nan 8.380 nan 0.000 0.477 165 W N 0.380 121.454 121.300 -0.376 0.000 2.318 165 W HA -0.210 4.450 4.660 0.000 0.000 0.313 165 W C 2.045 178.378 176.519 -0.310 0.000 1.221 165 W CA 2.228 59.094 57.345 -0.799 0.000 1.266 165 W CB 0.014 28.829 29.460 -1.075 0.000 1.150 165 W HN 0.743 nan 8.180 nan 0.000 0.496 166 E N 0.399 120.663 120.200 0.107 0.000 2.038 166 E HA -0.263 4.087 4.350 0.000 0.000 0.195 166 E C 2.078 178.614 176.600 -0.106 0.000 1.000 166 E CA 1.496 57.917 56.400 0.035 0.000 0.803 166 E CB -0.313 29.443 29.700 0.093 0.000 0.750 166 E HN 0.112 nan 8.360 nan 0.000 0.448 167 K N 0.366 120.724 120.400 -0.071 0.000 2.147 167 K HA -0.030 4.290 4.320 0.000 0.000 0.205 167 K C 2.308 178.791 176.600 -0.195 0.000 1.049 167 K CA 0.827 57.024 56.287 -0.150 0.000 0.936 167 K CB -0.327 32.080 32.500 -0.155 0.000 0.722 167 K HN 0.031 nan 8.250 nan 0.000 0.446 168 S N 1.169 116.797 115.700 -0.120 0.000 2.368 168 S HA -0.167 4.303 4.470 0.000 0.000 0.224 168 S C 1.964 176.440 174.600 -0.206 0.000 1.029 168 S CA 1.146 59.298 58.200 -0.081 0.000 0.988 168 S CB -0.069 63.142 63.200 0.018 0.000 0.838 168 S HN 0.418 nan 8.310 nan 0.000 0.462 169 Q N 1.139 120.702 119.800 -0.395 0.000 2.079 169 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 169 Q C 2.168 178.043 176.000 -0.207 0.000 0.974 169 Q CA 1.416 56.976 55.803 -0.404 0.000 0.840 169 Q CB -0.170 28.192 28.738 -0.627 0.000 0.898 169 Q HN 0.646 nan 8.270 nan 0.000 0.430 170 E N -0.069 120.022 120.200 -0.181 0.000 2.077 170 E HA -0.220 4.130 4.350 0.000 0.000 0.193 170 E C 1.767 178.302 176.600 -0.108 0.000 0.989 170 E CA 1.060 57.384 56.400 -0.127 0.000 0.800 170 E CB 0.167 29.788 29.700 -0.133 0.000 0.746 170 E HN 0.189 nan 8.360 nan 0.000 0.452 171 K N 0.423 120.746 120.400 -0.128 0.000 2.057 171 K HA -0.124 4.196 4.320 0.000 0.000 0.207 171 K C 2.307 178.899 176.600 -0.013 0.000 1.049 171 K CA 1.149 57.386 56.287 -0.083 0.000 0.931 171 K CB -0.922 31.525 32.500 -0.088 0.000 0.714 171 K HN 0.307 nan 8.250 nan 0.000 0.440 172 c N 1.122 119.715 118.600 -0.011 0.000 2.429 172 c HA -0.035 4.535 4.570 0.000 0.000 0.277 172 c C 2.867 176.982 174.090 0.042 0.000 1.262 172 c CA 0.379 56.733 56.329 0.042 0.000 1.733 172 c CB -1.053 41.474 42.510 0.029 0.000 2.010 172 c HN 0.367 nan 8.230 nan 0.000 0.483 173 L N 0.770 121.991 121.223 -0.003 0.000 2.042 173 L HA -0.161 4.179 4.340 0.000 0.000 0.210 173 L C 2.746 179.620 176.870 0.007 0.000 1.076 173 L CA 1.831 56.670 54.840 -0.002 0.000 0.749 173 L CB -0.868 41.178 42.059 -0.022 0.000 0.893 173 L HN 0.366 nan 8.230 nan 0.000 0.432 174 S N 0.015 115.717 115.700 0.002 0.000 2.419 174 S HA -0.121 4.349 4.470 0.000 0.000 0.235 174 S C 1.669 176.292 174.600 0.038 0.000 1.019 174 S CA 1.072 59.276 58.200 0.008 0.000 0.982 174 S CB -0.161 63.035 63.200 -0.007 0.000 0.789 174 S HN 0.376 nan 8.310 nan 0.000 0.490 175 L N 0.945 122.213 121.223 0.076 0.000 2.653 175 L HA 0.245 4.585 4.340 0.000 0.000 0.231 175 L C 0.492 177.408 176.870 0.076 0.000 1.153 175 L CA 0.266 55.185 54.840 0.132 0.000 0.933 175 L CB -0.063 42.163 42.059 0.278 0.000 1.175 175 L HN 0.224 nan 8.230 nan 0.000 0.473 176 D N -0.222 120.196 120.400 0.029 0.000 2.981 176 D HA -0.168 4.472 4.640 0.000 0.000 0.223 176 D C 0.042 176.335 176.300 -0.011 0.000 1.151 176 D CA 0.908 54.899 54.000 -0.015 0.000 0.827 176 D CB -0.477 40.286 40.800 -0.062 0.000 1.101 176 D HN 0.434 nan 8.370 nan 0.000 0.426 177 A N -0.594 122.256 122.820 0.050 0.000 2.470 177 A HA 0.890 5.210 4.320 0.000 0.000 0.271 177 A C -0.049 177.570 177.584 0.058 0.000 1.269 177 A CA -0.053 52.030 52.037 0.077 0.000 0.828 177 A CB 1.397 20.534 19.000 0.228 0.000 1.374 177 A HN 0.227 nan 8.150 nan 0.000 0.454 178 K N -0.779 119.661 120.400 0.067 0.000 2.430 178 K HA 0.752 5.072 4.320 0.000 0.000 0.268 178 K C -1.364 175.278 176.600 0.069 0.000 1.043 178 K CA -0.806 55.510 56.287 0.048 0.000 0.899 178 K CB 0.973 33.505 32.500 0.052 0.000 1.472 178 K HN 0.462 nan 8.250 nan 0.000 0.451 179 L N 1.615 122.872 121.223 0.057 0.000 2.417 179 L HA 0.171 4.511 4.340 0.000 0.000 0.268 179 L C 0.179 177.162 176.870 0.189 0.000 1.158 179 L CA -1.002 53.902 54.840 0.107 0.000 0.819 179 L CB 0.588 42.672 42.059 0.043 0.000 1.112 179 L HN 0.558 nan 8.230 nan 0.000 0.458 180 L N 4.101 125.467 121.223 0.238 0.000 2.653 180 L HA -0.087 4.253 4.340 0.000 0.000 0.288 180 L C -0.003 176.965 176.870 0.162 0.000 1.243 180 L CA 1.106 56.092 54.840 0.242 0.000 0.906 180 L CB -0.162 42.071 42.059 0.290 0.000 1.154 180 L HN 0.523 nan 8.230 nan 0.000 0.498 181 K N 5.833 126.196 120.400 -0.061 0.000 2.463 181 K HA 0.461 4.781 4.320 0.000 0.000 0.255 181 K C -1.232 175.088 176.600 -0.468 0.000 0.942 181 K CA -0.664 55.235 56.287 -0.646 0.000 0.814 181 K CB 0.860 32.966 32.500 -0.657 0.000 1.122 181 K HN 0.624 nan 8.250 nan 0.000 0.425 182 I N 4.416 124.679 120.570 -0.511 0.000 2.301 182 I HA 0.118 4.288 4.170 0.000 0.000 0.292 182 I C 0.865 176.950 176.117 -0.052 0.000 1.046 182 I CA -0.358 60.920 61.300 -0.038 0.000 1.282 182 I CB 0.960 39.155 38.000 0.325 0.000 1.409 182 I HN 0.571 nan 8.210 nan 0.000 0.484 183 N N 3.897 122.581 118.700 -0.025 0.000 2.280 183 N HA 0.080 4.820 4.740 0.000 0.000 0.192 183 N C -0.056 175.492 175.510 0.063 0.000 1.109 183 N CA 0.175 53.227 53.050 0.003 0.000 0.855 183 N CB 0.486 38.965 38.487 -0.013 0.000 0.974 183 N HN 0.766 nan 8.380 nan 0.000 0.482 184 S N -2.964 112.790 115.700 0.090 0.000 2.656 184 S HA 0.170 4.640 4.470 0.000 0.000 0.265 184 S C 0.543 175.208 174.600 0.108 0.000 1.132 184 S CA -0.605 57.650 58.200 0.092 0.000 0.819 184 S CB 0.845 64.089 63.200 0.073 0.000 1.119 184 S HN -0.150 nan 8.310 nan 0.000 0.476 185 T N 0.988 115.598 114.554 0.093 0.000 2.915 185 T HA 0.083 4.433 4.350 0.000 0.000 0.269 185 T C 1.961 176.706 174.700 0.076 0.000 1.071 185 T CA 1.750 63.903 62.100 0.089 0.000 1.132 185 T CB -0.834 68.076 68.868 0.071 0.000 0.878 185 T HN 0.855 nan 8.240 nan 0.000 0.479 186 A N 1.225 124.090 122.820 0.076 0.000 1.929 186 A HA -0.061 4.259 4.320 0.000 0.000 0.216 186 A C 2.097 179.730 177.584 0.083 0.000 1.176 186 A CA 1.392 53.478 52.037 0.082 0.000 0.628 186 A CB -0.400 18.657 19.000 0.094 0.000 0.816 186 A HN 0.305 nan 8.150 nan 0.000 0.444 187 D N -0.352 120.100 120.400 0.086 0.000 2.097 187 D HA -0.121 4.519 4.640 0.000 0.000 0.197 187 D C 1.847 178.168 176.300 0.035 0.000 0.984 187 D CA 1.106 55.149 54.000 0.071 0.000 0.826 187 D CB -0.374 40.483 40.800 0.095 0.000 0.973 187 D HN 0.291 nan 8.370 nan 0.000 0.460 188 L N 1.221 122.480 121.223 0.060 0.000 2.042 188 L HA -0.165 4.175 4.340 0.000 0.000 0.210 188 L C 1.425 178.274 176.870 -0.036 0.000 1.076 188 L CA 1.859 56.718 54.840 0.032 0.000 0.749 188 L CB -0.611 41.513 42.059 0.107 0.000 0.893 188 L HN -0.101 nan 8.230 nan 0.000 0.432 189 D N -0.970 119.425 120.400 -0.008 0.000 2.097 189 D HA -0.260 4.380 4.640 0.000 0.000 0.195 189 D C 2.075 178.326 176.300 -0.082 0.000 0.989 189 D CA 1.789 55.772 54.000 -0.028 0.000 0.827 189 D CB -0.416 40.394 40.800 0.016 0.000 0.966 189 D HN 0.463 nan 8.370 nan 0.000 0.456 190 F N 1.467 121.283 119.950 -0.222 0.000 2.126 190 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 190 F C 2.046 177.662 175.800 -0.306 0.000 1.096 190 F CA 1.070 58.858 58.000 -0.353 0.000 1.255 190 F CB 0.006 38.529 39.000 -0.797 0.000 0.997 190 F HN -0.175 nan 8.300 nan 0.000 0.479 191 I N 0.813 120.990 120.570 -0.655 0.000 2.127 191 I HA -0.297 3.873 4.170 0.000 0.000 0.241 191 I C 2.449 178.276 176.117 -0.484 0.000 1.075 191 I CA 1.531 62.452 61.300 -0.632 0.000 1.334 191 I CB -1.691 36.129 38.000 -0.301 0.000 1.040 191 I HN 0.296 nan 8.210 nan 0.000 0.405 192 Q N 1.002 120.610 119.800 -0.321 0.000 2.181 192 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 192 Q C 2.177 178.004 176.000 -0.288 0.000 0.980 192 Q CA 1.665 57.312 55.803 -0.261 0.000 0.862 192 Q CB -0.222 28.417 28.738 -0.164 0.000 0.905 192 Q HN 0.524 nan 8.270 nan 0.000 0.429 193 Q N -0.983 118.643 119.800 -0.290 0.000 2.020 193 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 193 Q C 2.007 177.847 176.000 -0.267 0.000 0.982 193 Q CA 1.446 57.122 55.803 -0.212 0.000 0.838 193 Q CB -0.297 28.360 28.738 -0.134 0.000 0.899 193 Q HN 0.509 nan 8.270 nan 0.000 0.423 194 A N 0.739 123.305 122.820 -0.423 0.000 2.019 194 A HA -0.130 4.190 4.320 0.000 0.000 0.219 194 A C 1.847 179.019 177.584 -0.688 0.000 1.164 194 A CA 0.915 52.757 52.037 -0.326 0.000 0.644 194 A CB -0.373 18.455 19.000 -0.286 0.000 0.805 194 A HN 0.481 nan 8.150 nan 0.000 0.449 195 I N -1.107 119.027 120.570 -0.725 0.000 3.956 195 I HA -0.004 4.166 4.170 0.000 0.000 0.333 195 I C 1.549 177.220 176.117 -0.745 0.000 1.302 195 I CA 0.483 61.260 61.300 -0.872 0.000 1.122 195 I CB 0.002 37.623 38.000 -0.632 0.000 1.013 195 I HN 0.214 nan 8.210 nan 0.000 0.405 196 S N 1.562 116.891 115.700 -0.618 0.000 2.380 196 S HA -0.293 4.177 4.470 0.000 0.000 0.229 196 S C 1.584 176.001 174.600 -0.304 0.000 1.050 196 S CA 2.452 60.449 58.200 -0.339 0.000 1.100 196 S CB -0.743 62.379 63.200 -0.130 0.000 0.984 196 S HN 0.756 nan 8.310 nan 0.000 0.434 197 Y N 1.104 121.300 120.300 -0.172 0.000 2.680 197 Y HA 0.438 4.988 4.550 0.000 0.000 0.303 197 Y C 0.872 176.631 175.900 -0.234 0.000 1.166 197 Y CA 0.065 58.059 58.100 -0.176 0.000 1.344 197 Y CB -0.469 37.899 38.460 -0.153 0.000 1.002 197 Y HN 0.099 nan 8.280 nan 0.000 0.537 198 S N 0.372 115.833 115.700 -0.398 0.000 2.513 198 S HA 0.426 4.896 4.470 0.000 0.000 0.299 198 S C 0.609 175.000 174.600 -0.348 0.000 1.087 198 S CA -0.284 57.667 58.200 -0.416 0.000 1.012 198 S CB 1.276 64.227 63.200 -0.414 0.000 1.044 198 S HN 0.355 nan 8.310 nan 0.000 0.485 199 S N 3.282 118.707 115.700 -0.458 0.000 2.557 199 S HA 0.385 4.855 4.470 0.000 0.000 0.223 199 S C -0.068 174.434 174.600 -0.163 0.000 0.969 199 S CA -0.384 57.653 58.200 -0.271 0.000 0.927 199 S CB -0.390 62.672 63.200 -0.230 0.000 0.806 199 S HN 0.475 nan 8.310 nan 0.000 0.489 200 F N 3.830 123.645 119.950 -0.225 0.000 2.410 200 F HA 0.494 5.021 4.527 0.000 0.000 0.334 200 F C -2.165 173.406 175.800 -0.382 0.000 1.134 200 F CA -2.972 54.796 58.000 -0.386 0.000 1.227 200 F CB 0.050 38.602 39.000 -0.746 0.000 1.194 200 F HN 0.030 nan 8.300 nan 0.000 0.571 201 P HA 0.270 nan 4.420 nan 0.000 0.292 201 P C -1.253 175.834 177.300 -0.356 0.000 1.287 201 P CA -0.113 62.879 63.100 -0.180 0.000 0.800 201 P CB 0.559 31.934 31.700 -0.542 0.000 0.945 202 F N 2.215 122.240 119.950 0.124 0.000 2.403 202 F HA 0.325 4.852 4.527 0.000 0.000 0.355 202 F C 0.517 176.510 175.800 0.322 0.000 1.119 202 F CA -0.563 57.548 58.000 0.185 0.000 1.007 202 F CB 0.878 39.993 39.000 0.192 0.000 1.194 202 F HN 0.298 nan 8.300 nan 0.000 0.443 203 W N 5.696 127.247 121.300 0.418 0.000 2.209 203 W HA 0.330 4.990 4.660 0.000 0.000 0.344 203 W C 0.351 177.119 176.519 0.415 0.000 1.285 203 W CA -0.694 56.908 57.345 0.428 0.000 1.267 203 W CB 0.552 30.213 29.460 0.335 0.000 1.167 203 W HN 0.385 nan 8.180 nan 0.000 0.574 204 M N 1.154 121.230 119.600 0.794 0.000 2.691 204 M HA 0.639 5.119 4.480 0.000 0.000 0.293 204 M C 0.660 177.404 176.300 0.740 0.000 1.259 204 M CA -0.864 54.813 55.300 0.629 0.000 0.827 204 M CB 1.451 34.391 32.600 0.566 0.000 1.753 204 M HN 0.469 nan 8.290 nan 0.000 0.465 205 G N 1.250 110.476 108.800 0.709 0.000 3.318 205 G HA2 0.350 4.310 3.960 0.000 0.000 0.230 205 G HA3 0.350 4.310 3.960 0.000 0.000 0.230 205 G C -0.612 174.827 174.900 0.898 0.000 1.317 205 G CA 0.032 45.609 45.100 0.794 0.000 1.197 205 G HN 0.453 nan 8.290 nan 0.000 0.514 206 L N 1.600 123.200 121.223 0.628 0.000 2.322 206 L HA 0.757 5.097 4.340 0.000 0.000 0.281 206 L C -0.031 176.970 176.870 0.218 0.000 1.014 206 L CA -0.364 54.550 54.840 0.124 0.000 0.815 206 L CB 1.936 43.794 42.059 -0.334 0.000 1.247 206 L HN 0.174 nan 8.230 nan 0.000 0.421 207 S N 4.296 120.117 115.700 0.201 0.000 2.636 207 S HA 0.887 5.357 4.470 0.000 0.000 0.266 207 S C -1.268 173.224 174.600 -0.181 0.000 1.147 207 S CA -1.030 57.190 58.200 0.033 0.000 0.815 207 S CB 1.747 64.583 63.200 -0.607 0.000 1.119 207 S HN 0.924 nan 8.310 nan 0.000 0.470 208 R N -0.278 119.960 120.500 -0.437 0.000 2.712 208 R HA 0.573 4.913 4.340 0.000 0.000 0.272 208 R C -0.077 175.899 176.300 -0.540 0.000 1.032 208 R CA -1.104 54.681 56.100 -0.525 0.000 0.874 208 R CB 0.777 30.642 30.300 -0.726 0.000 1.256 208 R HN 0.584 nan 8.270 nan 0.000 0.468 209 R N 0.155 120.214 120.500 -0.734 0.000 2.075 209 R HA 0.042 4.382 4.340 0.000 0.000 0.226 209 R C 0.339 176.381 176.300 -0.430 0.000 1.114 209 R CA 1.880 57.558 56.100 -0.702 0.000 0.972 209 R CB -0.050 29.544 30.300 -1.178 0.000 0.869 209 R HN 0.818 nan 8.270 nan 0.000 0.437 210 N N -2.152 116.338 118.700 -0.351 0.000 3.179 210 N HA 0.108 4.848 4.740 0.000 0.000 0.250 210 N C -2.783 172.651 175.510 -0.128 0.000 1.507 210 N CA -1.317 51.633 53.050 -0.168 0.000 0.883 210 N CB 1.563 40.007 38.487 -0.072 0.000 1.435 210 N HN -0.393 nan 8.380 nan 0.000 0.532 211 P HA 0.042 nan 4.420 nan 0.000 0.231 211 P C 0.852 178.111 177.300 -0.069 0.000 1.158 211 P CA 1.026 64.060 63.100 -0.109 0.000 0.763 211 P CB 0.152 31.805 31.700 -0.077 0.000 0.805 212 S N -2.532 113.165 115.700 -0.005 0.000 2.501 212 S HA 0.054 4.524 4.470 0.000 0.000 0.220 212 S C 0.369 174.916 174.600 -0.088 0.000 0.997 212 S CA 0.310 58.482 58.200 -0.047 0.000 0.919 212 S CB -0.300 62.858 63.200 -0.069 0.000 0.778 212 S HN 0.085 nan 8.310 nan 0.000 0.523 213 Y N 2.078 122.263 120.300 -0.192 0.000 2.387 213 Y HA 0.463 5.013 4.550 0.000 0.000 0.330 213 Y C -2.121 173.610 175.900 -0.282 0.000 1.133 213 Y CA -2.853 55.125 58.100 -0.204 0.000 1.152 213 Y CB 0.462 38.793 38.460 -0.214 0.000 1.215 213 Y HN 0.051 nan 8.280 nan 0.000 0.466 214 P HA 0.071 nan 4.420 nan 0.000 0.278 214 P C -1.199 175.987 177.300 -0.191 0.000 1.258 214 P CA -0.679 62.342 63.100 -0.132 0.000 0.811 214 P CB 1.013 32.692 31.700 -0.036 0.000 1.063 215 W N 1.055 122.308 121.300 -0.078 0.000 2.368 215 W HA 0.327 4.988 4.660 0.000 0.000 0.316 215 W C 0.099 176.488 176.519 -0.217 0.000 1.375 215 W CA 0.050 57.299 57.345 -0.160 0.000 1.261 215 W CB 0.028 29.369 29.460 -0.199 0.000 1.298 215 W HN 0.082 nan 8.180 nan 0.000 0.539 216 L N 2.901 124.133 121.223 0.014 0.000 2.388 216 L HA 0.533 4.873 4.340 0.000 0.000 0.264 216 L C -0.425 176.429 176.870 -0.027 0.000 0.998 216 L CA -1.176 53.646 54.840 -0.031 0.000 0.817 216 L CB 1.397 43.493 42.059 0.062 0.000 1.338 216 L HN 0.404 nan 8.230 nan 0.000 0.414 217 W N 0.677 122.106 121.300 0.215 0.000 2.183 217 W HA 0.252 4.912 4.660 0.000 0.000 0.348 217 W C 1.395 178.044 176.519 0.216 0.000 1.257 217 W CA -0.349 57.136 57.345 0.234 0.000 1.324 217 W CB 0.509 30.088 29.460 0.198 0.000 1.144 217 W HN 0.578 nan 8.180 nan 0.000 0.622 218 E N 0.700 121.213 120.200 0.521 0.000 2.070 218 E HA -0.314 4.036 4.350 0.000 0.000 0.197 218 E C 1.636 178.394 176.600 0.263 0.000 1.004 218 E CA 1.859 58.477 56.400 0.363 0.000 0.805 218 E CB -0.262 29.622 29.700 0.306 0.000 0.744 218 E HN 0.517 nan 8.360 nan 0.000 0.451 219 D N -0.733 119.821 120.400 0.256 0.000 2.351 219 D HA -0.096 4.544 4.640 0.000 0.000 0.216 219 D C 1.429 177.835 176.300 0.176 0.000 0.968 219 D CA 1.227 55.337 54.000 0.182 0.000 0.899 219 D CB 0.023 40.912 40.800 0.147 0.000 0.907 219 D HN 0.354 nan 8.370 nan 0.000 0.514 220 G N -0.230 108.701 108.800 0.218 0.000 2.284 220 G HA2 -0.262 3.699 3.960 0.000 0.000 0.216 220 G HA3 -0.262 3.699 3.960 0.000 0.000 0.216 220 G C 0.416 175.433 174.900 0.196 0.000 1.009 220 G CA 0.278 45.484 45.100 0.177 0.000 0.625 220 G HN 0.828 nan 8.290 nan 0.000 0.501 221 S N 2.437 118.286 115.700 0.248 0.000 2.568 221 S HA 0.544 5.014 4.470 0.000 0.000 0.282 221 S C -1.478 173.317 174.600 0.324 0.000 1.338 221 S CA -0.141 58.220 58.200 0.268 0.000 1.045 221 S CB 1.779 65.142 63.200 0.273 0.000 0.873 221 S HN 0.590 nan 8.310 nan 0.000 0.516 222 P HA 0.288 nan 4.420 nan 0.000 0.282 222 P C -0.656 176.762 177.300 0.197 0.000 1.287 222 P CA -0.851 62.340 63.100 0.152 0.000 0.792 222 P CB 0.481 32.242 31.700 0.102 0.000 1.163 223 L N 1.050 122.301 121.223 0.047 0.000 2.313 223 L HA 0.240 4.580 4.340 0.000 0.000 0.282 223 L C 0.245 177.137 176.870 0.037 0.000 1.092 223 L CA -0.222 54.634 54.840 0.027 0.000 0.831 223 L CB -0.404 41.560 42.059 -0.159 0.000 1.159 223 L HN 0.212 nan 8.230 nan 0.000 0.442 224 M N 7.312 126.968 119.600 0.094 0.000 2.269 224 M HA 0.087 4.567 4.480 0.000 0.000 0.350 224 M C -1.156 175.089 176.300 -0.091 0.000 1.429 224 M CA -1.619 53.702 55.300 0.033 0.000 1.063 224 M CB 0.170 32.815 32.600 0.075 0.000 1.841 224 M HN 0.453 nan 8.290 nan 0.000 0.455 225 P HA -0.189 nan 4.420 nan 0.000 0.217 225 P C 0.731 177.756 177.300 -0.458 0.000 1.158 225 P CA 1.731 64.647 63.100 -0.307 0.000 0.887 225 P CB 0.043 31.527 31.700 -0.359 0.000 0.792 226 H N -2.412 116.621 119.070 -0.061 0.000 2.549 226 H HA 0.225 4.781 4.556 0.000 0.000 0.279 226 H C 1.824 177.112 175.328 -0.066 0.000 1.018 226 H CA 0.029 56.044 56.048 -0.054 0.000 1.175 226 H CB -0.037 29.713 29.762 -0.020 0.000 1.485 226 H HN 0.161 nan 8.280 nan 0.000 0.543 227 L N 0.440 121.621 121.223 -0.070 0.000 1.948 227 L HA -0.102 4.238 4.340 0.000 0.000 0.212 227 L C 0.749 177.619 176.870 0.001 0.000 1.074 227 L CA 1.615 56.414 54.840 -0.069 0.000 0.753 227 L CB -0.278 41.663 42.059 -0.197 0.000 0.888 227 L HN 0.127 nan 8.230 nan 0.000 0.432 228 F N -2.815 117.137 119.950 0.003 0.000 2.789 228 F HA 0.621 5.148 4.527 0.000 0.000 0.319 228 F C -0.508 175.235 175.800 -0.095 0.000 1.168 228 F CA -1.768 56.203 58.000 -0.049 0.000 0.934 228 F CB 1.341 40.299 39.000 -0.070 0.000 1.375 228 F HN -0.270 nan 8.300 nan 0.000 0.480 229 R N 1.352 121.989 120.500 0.228 0.000 2.439 229 R HA 0.701 5.041 4.340 0.000 0.000 0.310 229 R C -1.897 174.424 176.300 0.034 0.000 0.955 229 R CA -0.770 55.377 56.100 0.077 0.000 0.853 229 R CB 1.806 32.111 30.300 0.008 0.000 1.171 229 R HN 0.723 nan 8.270 nan 0.000 0.449 230 V N 5.870 125.774 119.914 -0.016 0.000 2.479 230 V HA 0.206 4.326 4.120 0.000 0.000 0.281 230 V C 0.699 176.726 176.094 -0.112 0.000 1.031 230 V CA 0.134 62.330 62.300 -0.173 0.000 1.038 230 V CB 0.584 32.185 31.823 -0.369 0.000 0.981 230 V HN 0.780 nan 8.190 nan 0.000 0.478 231 R N 2.780 123.154 120.500 -0.210 0.000 2.730 231 R HA 0.820 5.160 4.340 0.000 0.000 0.228 231 R C 0.972 177.341 176.300 0.116 0.000 1.312 231 R CA 0.026 56.083 56.100 -0.071 0.000 1.093 231 R CB 0.743 30.939 30.300 -0.175 0.000 1.583 231 R HN 0.956 nan 8.270 nan 0.000 0.535 232 G N 0.181 109.104 108.800 0.206 0.000 2.498 232 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 232 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 232 G C -0.423 174.598 174.900 0.201 0.000 1.170 232 G CA -0.154 45.091 45.100 0.241 0.000 0.944 232 G HN 0.789 nan 8.290 nan 0.000 0.567 233 A N 0.642 123.606 122.820 0.241 0.000 3.030 233 A HA 0.544 4.864 4.320 0.000 0.000 0.273 233 A C 1.545 179.281 177.584 0.255 0.000 1.841 233 A CA 1.186 53.373 52.037 0.250 0.000 1.479 233 A CB -0.807 18.406 19.000 0.356 0.000 1.048 233 A HN 2.225 nan 8.150 nan 0.000 0.612 234 V N -0.467 119.565 119.914 0.195 0.000 3.542 234 V HA 0.122 4.242 4.120 0.000 0.000 0.296 234 V C 1.061 177.209 176.094 0.090 0.000 1.364 234 V CA 1.069 63.488 62.300 0.199 0.000 1.118 234 V CB -0.439 31.515 31.823 0.219 0.000 0.972 234 V HN 0.823 nan 8.190 nan 0.000 0.430 235 S N -0.974 114.752 115.700 0.043 0.000 2.701 235 S HA 0.335 4.805 4.470 0.000 0.000 0.242 235 S C 0.484 175.037 174.600 -0.078 0.000 1.025 235 S CA -0.581 57.612 58.200 -0.012 0.000 1.016 235 S CB 0.007 63.209 63.200 0.004 0.000 0.977 235 S HN 0.629 nan 8.310 nan 0.000 0.546 236 Q N 1.196 120.910 119.800 -0.143 0.000 2.215 236 Q HA 0.539 4.879 4.340 0.000 0.000 0.256 236 Q C -0.938 174.773 176.000 -0.482 0.000 0.972 236 Q CA -0.333 55.263 55.803 -0.345 0.000 0.889 236 Q CB 0.850 29.273 28.738 -0.524 0.000 1.281 236 Q HN 0.102 nan 8.270 nan 0.000 0.456 237 T N 1.752 115.996 114.554 -0.517 0.000 2.786 237 T HA 0.533 4.883 4.350 0.000 0.000 0.283 237 T C -0.960 173.484 174.700 -0.426 0.000 0.992 237 T CA -0.385 61.489 62.100 -0.377 0.000 0.954 237 T CB 0.151 68.909 68.868 -0.184 0.000 0.934 237 T HN 0.297 nan 8.240 nan 0.000 0.440 238 Y N 2.514 122.791 120.300 -0.039 0.000 2.393 238 Y HA 0.318 4.868 4.550 0.000 0.000 0.341 238 Y C -1.624 174.247 175.900 -0.049 0.000 0.988 238 Y CA -2.669 55.414 58.100 -0.028 0.000 1.078 238 Y CB 1.530 39.983 38.460 -0.012 0.000 1.203 238 Y HN 0.457 nan 8.280 nan 0.000 0.453 239 P HA -0.185 nan 4.420 nan 0.000 0.217 239 P C 0.710 178.021 177.300 0.019 0.000 1.151 239 P CA 1.662 64.791 63.100 0.049 0.000 0.849 239 P CB 0.277 32.008 31.700 0.052 0.000 0.787 240 S N -1.414 114.305 115.700 0.032 0.000 2.582 240 S HA 0.459 4.929 4.470 0.000 0.000 0.234 240 S C 0.714 175.273 174.600 -0.068 0.000 0.961 240 S CA 0.256 58.445 58.200 -0.019 0.000 0.953 240 S CB -0.490 62.704 63.200 -0.010 0.000 0.800 240 S HN 0.430 nan 8.310 nan 0.000 0.471 241 G N 1.228 110.005 108.800 -0.038 0.000 2.829 241 G HA2 -0.194 3.766 3.960 0.000 0.000 0.628 241 G HA3 -0.194 3.766 3.960 0.000 0.000 0.628 241 G C -0.488 174.415 174.900 0.006 0.000 1.412 241 G CA -0.661 44.381 45.100 -0.097 0.000 0.864 241 G HN 0.298 nan 8.290 nan 0.000 0.544 242 T N 0.282 114.817 114.554 -0.032 0.000 2.795 242 T HA 0.592 4.942 4.350 0.000 0.000 0.282 242 T C 0.135 174.860 174.700 0.042 0.000 0.980 242 T CA 0.020 62.199 62.100 0.131 0.000 1.012 242 T CB 1.271 70.241 68.868 0.169 0.000 0.936 242 T HN 0.869 nan 8.240 nan 0.000 0.457 243 c N 2.168 120.845 118.600 0.130 0.000 2.719 243 c HA 0.953 5.523 4.570 0.000 0.000 0.327 243 c C 0.565 174.954 174.090 0.499 0.000 1.238 243 c CA -0.799 55.537 56.329 0.012 0.000 1.727 243 c CB 1.239 43.284 42.510 -0.775 0.000 2.256 243 c HN 1.053 nan 8.230 nan 0.000 0.489 244 A N 0.661 123.748 122.820 0.446 0.000 2.337 244 A HA 0.964 5.284 4.320 0.000 0.000 0.331 244 A C -1.237 176.778 177.584 0.719 0.000 1.137 244 A CA -0.351 51.910 52.037 0.374 0.000 0.807 244 A CB 0.857 19.773 19.000 -0.139 0.000 1.250 244 A HN 1.227 nan 8.150 nan 0.000 0.468 245 Y N -0.656 119.838 120.300 0.323 0.000 2.581 245 Y HA 0.701 5.251 4.550 0.000 0.000 0.337 245 Y C -1.156 174.820 175.900 0.126 0.000 1.108 245 Y CA -1.282 56.974 58.100 0.261 0.000 1.033 245 Y CB 1.171 39.641 38.460 0.018 0.000 1.318 245 Y HN 0.698 nan 8.280 nan 0.000 0.459 246 I N 3.255 123.964 120.570 0.232 0.000 2.336 246 I HA 0.482 4.652 4.170 0.000 0.000 0.292 246 I C -1.212 175.063 176.117 0.263 0.000 0.991 246 I CA -0.484 60.869 61.300 0.089 0.000 1.227 246 I CB 1.355 39.368 38.000 0.021 0.000 1.366 246 I HN 0.919 nan 8.210 nan 0.000 0.466 247 Q N 7.816 127.748 119.800 0.220 0.000 2.268 247 Q HA 0.360 4.700 4.340 0.000 0.000 0.266 247 Q C -0.362 175.744 176.000 0.176 0.000 1.006 247 Q CA -0.784 55.160 55.803 0.234 0.000 0.824 247 Q CB 1.185 30.104 28.738 0.301 0.000 1.306 247 Q HN 0.783 nan 8.270 nan 0.000 0.424 248 R N 2.490 123.031 120.500 0.068 0.000 3.525 248 R HA -0.254 4.086 4.340 0.000 0.000 0.276 248 R C 0.406 176.709 176.300 0.006 0.000 1.116 248 R CA 1.600 57.714 56.100 0.023 0.000 0.745 248 R CB -2.724 27.601 30.300 0.041 0.000 1.185 248 R HN 1.445 nan 8.270 nan 0.000 0.454 249 G N -1.888 106.895 108.800 -0.028 0.000 2.205 249 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 249 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 249 G C 0.283 175.124 174.900 -0.098 0.000 0.980 249 G CA 0.459 45.519 45.100 -0.067 0.000 0.632 249 G HN 1.464 nan 8.290 nan 0.000 0.533 250 A N -0.557 122.208 122.820 -0.091 0.000 2.337 250 A HA 0.855 5.175 4.320 0.000 0.000 0.331 250 A C -0.098 177.190 177.584 -0.494 0.000 1.137 250 A CA -0.098 51.762 52.037 -0.295 0.000 0.807 250 A CB 2.033 20.821 19.000 -0.353 0.000 1.250 250 A HN 1.128 nan 8.150 nan 0.000 0.468 251 V N 1.710 121.189 119.914 -0.725 0.000 2.427 251 V HA 0.468 4.588 4.120 0.000 0.000 0.286 251 V C -0.989 174.546 176.094 -0.932 0.000 1.034 251 V CA -0.113 61.728 62.300 -0.765 0.000 0.893 251 V CB 0.299 31.543 31.823 -0.965 0.000 0.982 251 V HN 0.756 nan 8.190 nan 0.000 0.452 252 Y N 1.767 121.680 120.300 -0.647 0.000 2.570 252 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 252 Y C 0.339 176.033 175.900 -0.344 0.000 1.014 252 Y CA -0.959 56.826 58.100 -0.526 0.000 1.063 252 Y CB 1.905 39.975 38.460 -0.650 0.000 1.272 252 Y HN 0.676 nan 8.280 nan 0.000 0.477 253 A N 1.501 124.402 122.820 0.134 0.000 2.305 253 A HA 0.767 5.087 4.320 0.000 0.000 0.322 253 A C -0.845 177.005 177.584 0.443 0.000 1.187 253 A CA -0.363 51.873 52.037 0.333 0.000 0.825 253 A CB 1.107 20.375 19.000 0.448 0.000 1.164 253 A HN 0.675 nan 8.150 nan 0.000 0.498 254 E N 0.970 121.487 120.200 0.527 0.000 2.412 254 E HA 0.232 4.582 4.350 0.000 0.000 0.279 254 E C -0.672 176.073 176.600 0.241 0.000 0.984 254 E CA -0.540 56.105 56.400 0.408 0.000 0.788 254 E CB 1.113 31.078 29.700 0.441 0.000 1.277 254 E HN 0.722 nan 8.360 nan 0.000 0.455 255 N N 1.814 120.374 118.700 -0.234 0.000 2.411 255 N HA -0.064 4.676 4.740 0.000 0.000 0.265 255 N C 0.574 176.065 175.510 -0.033 0.000 1.266 255 N CA 0.097 52.785 53.050 -0.602 0.000 0.889 255 N CB 0.302 38.244 38.487 -0.908 0.000 1.069 255 N HN 0.502 nan 8.380 nan 0.000 0.476 256 c N 3.756 122.332 118.600 -0.041 0.000 2.401 256 c HA -0.117 4.453 4.570 0.000 0.000 0.286 256 c C 2.376 176.503 174.090 0.062 0.000 1.332 256 c CA -0.125 56.157 56.329 -0.078 0.000 1.795 256 c CB -1.083 41.290 42.510 -0.228 0.000 1.922 256 c HN 0.775 nan 8.230 nan 0.000 0.520 257 I N 0.638 121.228 120.570 0.034 0.000 2.614 257 I HA 0.001 4.171 4.170 0.000 0.000 0.258 257 I C 1.303 177.484 176.117 0.107 0.000 1.189 257 I CA 0.959 62.292 61.300 0.055 0.000 1.462 257 I CB -1.077 36.924 38.000 0.001 0.000 1.092 257 I HN 0.318 nan 8.210 nan 0.000 0.442 258 L N 0.285 121.601 121.223 0.155 0.000 2.453 258 L HA 0.318 4.658 4.340 0.000 0.000 0.261 258 L C 0.701 177.706 176.870 0.224 0.000 1.179 258 L CA -0.449 54.462 54.840 0.118 0.000 0.813 258 L CB 0.404 42.469 42.059 0.011 0.000 1.110 258 L HN 0.035 nan 8.230 nan 0.000 0.466 259 A N 1.447 124.276 122.820 0.014 0.000 2.302 259 A HA 0.843 5.163 4.320 0.000 0.000 0.285 259 A C -0.236 177.160 177.584 -0.314 0.000 1.105 259 A CA 0.148 52.152 52.037 -0.054 0.000 0.816 259 A CB 1.019 19.911 19.000 -0.179 0.000 1.067 259 A HN 0.879 nan 8.150 nan 0.000 0.489 260 A N 0.340 122.937 122.820 -0.372 0.000 2.567 260 A HA 0.608 4.928 4.320 0.000 0.000 0.291 260 A C -0.939 176.391 177.584 -0.423 0.000 1.048 260 A CA -0.715 50.942 52.037 -0.634 0.000 0.661 260 A CB 0.012 18.236 19.000 -1.293 0.000 1.288 260 A HN 0.696 nan 8.150 nan 0.000 0.424 261 F N 1.273 120.937 119.950 -0.477 0.000 2.373 261 F HA 0.640 5.167 4.527 0.000 0.000 0.302 261 F C 1.475 177.331 175.800 0.095 0.000 1.247 261 F CA 1.180 59.031 58.000 -0.248 0.000 1.169 261 F CB 1.200 39.865 39.000 -0.558 0.000 1.309 261 F HN 0.841 nan 8.300 nan 0.000 0.537 262 S N -0.619 115.458 115.700 0.629 0.000 2.638 262 S HA 0.774 5.244 4.470 0.000 0.000 0.274 262 S C -1.251 173.735 174.600 0.644 0.000 1.157 262 S CA -0.966 57.627 58.200 0.654 0.000 0.826 262 S CB 1.663 65.145 63.200 0.470 0.000 1.139 262 S HN 0.397 nan 8.310 nan 0.000 0.474 263 I N 0.850 121.695 120.570 0.459 0.000 2.418 263 I HA 0.451 4.621 4.170 0.000 0.000 0.287 263 I C -0.824 175.411 176.117 0.198 0.000 1.008 263 I CA -0.542 60.926 61.300 0.280 0.000 1.104 263 I CB 1.537 39.683 38.000 0.244 0.000 1.264 263 I HN 0.654 nan 8.210 nan 0.000 0.438 264 c N 4.818 123.470 118.600 0.087 0.000 2.391 264 c HA 0.672 5.242 4.570 0.000 0.000 0.339 264 c C -0.102 174.075 174.090 0.146 0.000 1.205 264 c CA -0.473 55.921 56.329 0.109 0.000 1.937 264 c CB 1.178 43.745 42.510 0.096 0.000 2.341 264 c HN 0.813 nan 8.230 nan 0.000 0.516 265 Q N 2.169 122.066 119.800 0.160 0.000 2.389 265 Q HA 0.818 5.158 4.340 0.000 0.000 0.277 265 Q C -1.585 174.435 176.000 0.032 0.000 1.082 265 Q CA -0.750 55.075 55.803 0.037 0.000 0.810 265 Q CB 2.051 30.710 28.738 -0.132 0.000 1.374 265 Q HN 0.857 nan 8.270 nan 0.000 0.422 266 K N 0.341 120.702 120.400 -0.065 0.000 2.556 266 K HA 0.501 4.821 4.320 0.000 0.000 0.274 266 K C -1.047 175.461 176.600 -0.152 0.000 0.966 266 K CA -1.259 54.963 56.287 -0.107 0.000 0.865 266 K CB 1.343 33.749 32.500 -0.157 0.000 1.444 266 K HN 0.302 nan 8.250 nan 0.000 0.433 267 K N 0.883 121.212 120.400 -0.118 0.000 2.448 267 K HA 0.237 4.557 4.320 0.000 0.000 0.278 267 K C 0.022 176.553 176.600 -0.115 0.000 1.009 267 K CA -0.072 56.160 56.287 -0.093 0.000 0.995 267 K CB 0.854 33.314 32.500 -0.067 0.000 0.917 267 K HN 0.760 nan 8.250 nan 0.000 0.481 268 A N 2.790 125.572 122.820 -0.063 0.000 2.316 268 A HA 0.143 4.463 4.320 0.000 0.000 0.284 268 A C 0.335 177.851 177.584 -0.114 0.000 1.115 268 A CA -0.591 51.391 52.037 -0.091 0.000 0.812 268 A CB 0.139 19.158 19.000 0.032 0.000 1.064 268 A HN 0.813 nan 8.150 nan 0.000 0.489 269 N N 3.078 121.670 118.700 -0.180 0.000 2.415 269 N HA 0.276 5.016 4.740 0.000 0.000 0.250 269 N C -0.560 174.847 175.510 -0.172 0.000 1.127 269 N CA -0.129 52.826 53.050 -0.158 0.000 0.945 269 N CB 0.058 38.442 38.487 -0.171 0.000 1.196 269 N HN 0.562 nan 8.380 nan 0.000 0.499 270 L N 0.000 121.161 121.223 -0.103 0.000 2.949 270 L HA 0.000 4.340 4.340 0.000 0.000 0.249 270 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 270 L CB 0.000 42.066 42.059 0.011 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502