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 2bhv_1_C DATA FIRST_RESID 166 DATA SEQUENCE NKLLRTITAD KMIPAFLITP ISSQIAGKVI AQVESDIFAH MGKAVLIPKG DATA SEQUENCE SKVIGYYSNN NKMGEYRLDI VWSRIITPHG INIMLTNAXX XXXXXYNGLV DATA SEQUENCE GELIERNFQR YGVPLLLSTL TNGLLIGITX XXXXXXXXXX XXXXXGDYLL DATA SEQUENCE MQLMRQSGMG INQVVNQILR DKSKIAPIVV IREGSRVFIS PNTDIFFPIP DATA SEQUENCE RENEVIAEFL K 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 166 N HA 0.000 nan 4.740 nan 0.000 0.220 166 N C 0.000 175.549 175.510 0.065 0.000 1.280 166 N CA 0.000 53.074 53.050 0.040 0.000 0.885 166 N CB 0.000 38.505 38.487 0.029 0.000 1.341 167 K N 1.184 121.592 120.400 0.013 0.000 2.107 167 K HA 0.028 4.150 4.320 -0.331 0.000 0.211 167 K C 2.204 178.904 176.600 0.166 0.000 1.049 167 K CA 1.882 58.165 56.287 -0.006 0.000 0.927 167 K CB -1.529 30.841 32.500 -0.217 0.000 0.714 167 K HN 0.637 nan 8.250 nan 0.000 0.452 168 L N 0.055 121.350 121.223 0.119 0.000 2.043 168 L HA -0.195 3.946 4.340 -0.331 0.000 0.212 168 L C 2.695 179.671 176.870 0.176 0.000 1.075 168 L CA 1.394 56.330 54.840 0.160 0.000 0.752 168 L CB -0.566 41.594 42.059 0.168 0.000 0.891 168 L HN 0.350 nan 8.230 nan 0.000 0.432 169 L N -0.455 120.855 121.223 0.146 0.000 2.351 169 L HA -0.208 3.934 4.340 -0.331 0.000 0.220 169 L C 1.228 178.163 176.870 0.110 0.000 1.127 169 L CA 1.212 56.120 54.840 0.114 0.000 0.786 169 L CB -0.364 41.752 42.059 0.094 0.000 0.914 169 L HN 0.332 nan 8.230 nan 0.000 0.443 170 R N -0.979 119.625 120.500 0.172 0.000 2.711 170 R HA 0.243 4.384 4.340 -0.331 0.000 0.350 170 R C -0.772 175.605 176.300 0.129 0.000 1.146 170 R CA -0.064 56.084 56.100 0.079 0.000 1.190 170 R CB 1.015 31.318 30.300 0.004 0.000 1.312 170 R HN -0.034 nan 8.270 nan 0.000 0.635 171 T N 0.809 115.460 114.554 0.162 0.000 2.876 171 T HA 0.507 4.659 4.350 -0.331 0.000 0.289 171 T C -0.125 174.635 174.700 0.099 0.000 1.014 171 T CA -0.457 61.763 62.100 0.200 0.000 0.986 171 T CB 2.225 71.226 68.868 0.222 0.000 1.021 171 T HN 0.072 nan 8.240 nan 0.000 0.458 172 I N 2.436 123.064 120.570 0.097 0.000 2.336 172 I HA 0.264 4.235 4.170 -0.331 0.000 0.292 172 I C 0.642 176.800 176.117 0.069 0.000 0.991 172 I CA -0.645 60.689 61.300 0.058 0.000 1.227 172 I CB 1.535 39.557 38.000 0.036 0.000 1.366 172 I HN 0.538 nan 8.210 nan 0.000 0.466 173 T N 5.480 120.068 114.554 0.055 0.000 2.919 173 T HA 0.241 4.393 4.350 -0.331 0.000 0.302 173 T C 0.581 175.294 174.700 0.021 0.000 1.031 173 T CA -0.469 61.631 62.100 0.001 0.000 1.127 173 T CB 0.860 69.722 68.868 -0.011 0.000 0.952 173 T HN 0.716 nan 8.240 nan 0.000 0.540 174 A N 3.256 126.082 122.820 0.009 0.000 2.609 174 A HA 0.133 4.254 4.320 -0.331 0.000 0.232 174 A C 0.965 178.559 177.584 0.016 0.000 1.041 174 A CA -0.090 51.960 52.037 0.022 0.000 0.753 174 A CB -0.322 18.685 19.000 0.012 0.000 0.966 174 A HN 1.006 nan 8.150 nan 0.000 0.510 175 D N -0.467 119.946 120.400 0.021 0.000 2.911 175 D HA -0.134 4.308 4.640 -0.331 0.000 0.227 175 D C 0.095 176.389 176.300 -0.010 0.000 1.164 175 D CA 1.309 55.311 54.000 0.004 0.000 0.782 175 D CB -0.757 40.038 40.800 -0.008 0.000 1.094 175 D HN 0.622 nan 8.370 nan 0.000 0.425 176 K N 0.285 120.690 120.400 0.010 0.000 2.414 176 K HA 0.120 4.241 4.320 -0.331 0.000 0.272 176 K C 0.747 177.338 176.600 -0.014 0.000 0.993 176 K CA 0.165 56.455 56.287 0.004 0.000 0.964 176 K CB 0.491 33.006 32.500 0.026 0.000 0.925 176 K HN 0.104 nan 8.250 nan 0.000 0.487 177 M N 5.738 125.309 119.600 -0.048 0.000 2.080 177 M HA 0.286 4.567 4.480 -0.331 0.000 0.350 177 M C -0.072 176.296 176.300 0.113 0.000 1.143 177 M CA -0.452 54.816 55.300 -0.054 0.000 1.064 177 M CB 0.169 32.518 32.600 -0.418 0.000 1.429 177 M HN 0.278 nan 8.290 nan 0.000 0.418 178 I N 7.054 127.701 120.570 0.129 0.000 2.294 178 I HA 0.180 4.152 4.170 -0.331 0.000 0.295 178 I C -1.793 174.400 176.117 0.126 0.000 1.098 178 I CA -1.573 59.775 61.300 0.081 0.000 1.277 178 I CB 0.566 38.551 38.000 -0.025 0.000 1.434 178 I HN 0.253 nan 8.210 nan 0.000 0.498 179 P HA 0.292 nan 4.420 nan 0.000 0.276 179 P C -0.816 176.437 177.300 -0.078 0.000 1.235 179 P CA -0.062 63.048 63.100 0.015 0.000 0.772 179 P CB 1.538 33.271 31.700 0.055 0.000 0.871 180 A N 3.747 126.479 122.820 -0.147 0.000 2.556 180 A HA 0.818 4.939 4.320 -0.331 0.000 0.294 180 A C -1.139 176.397 177.584 -0.081 0.000 1.091 180 A CA -0.694 51.240 52.037 -0.171 0.000 0.704 180 A CB 1.170 19.987 19.000 -0.306 0.000 1.300 180 A HN 0.501 nan 8.150 nan 0.000 0.406 181 F N -0.283 119.594 119.950 -0.121 0.000 2.522 181 F HA 0.807 5.141 4.527 -0.322 0.000 0.324 181 F C -0.862 174.904 175.800 -0.056 0.000 1.077 181 F CA -1.297 56.648 58.000 -0.090 0.000 0.944 181 F CB 1.058 40.011 39.000 -0.079 0.000 1.175 181 F HN 0.390 nan 8.300 nan 0.000 0.468 182 L N 3.925 125.207 121.223 0.099 0.000 2.319 182 L HA 0.304 4.446 4.340 -0.331 0.000 0.280 182 L C 0.725 177.656 176.870 0.102 0.000 1.099 182 L CA -0.276 54.587 54.840 0.038 0.000 0.828 182 L CB 1.313 43.406 42.059 0.057 0.000 1.150 182 L HN 0.861 nan 8.230 nan 0.000 0.442 183 I N 0.837 121.416 120.570 0.016 0.000 2.852 183 I HA -0.009 3.962 4.170 -0.331 0.000 0.264 183 I C 0.705 176.854 176.117 0.053 0.000 1.179 183 I CA 0.773 62.113 61.300 0.067 0.000 1.480 183 I CB 0.234 38.241 38.000 0.011 0.000 1.111 183 I HN 0.582 nan 8.210 nan 0.000 0.441 184 T N 2.858 117.431 114.554 0.031 0.000 2.856 184 T HA 0.374 4.525 4.350 -0.331 0.000 0.283 184 T C -2.456 172.244 174.700 0.001 0.000 1.008 184 T CA -1.226 60.887 62.100 0.022 0.000 0.997 184 T CB 2.202 71.083 68.868 0.021 0.000 0.992 184 T HN -0.097 nan 8.240 nan 0.000 0.454 185 P HA 0.454 nan 4.420 nan 0.000 0.276 185 P C -0.933 176.292 177.300 -0.125 0.000 1.244 185 P CA -0.539 62.535 63.100 -0.043 0.000 0.801 185 P CB 0.936 32.628 31.700 -0.013 0.000 1.006 186 I N 1.165 121.599 120.570 -0.228 0.000 2.390 186 I HA 0.147 4.118 4.170 -0.331 0.000 0.283 186 I C 0.728 176.726 176.117 -0.198 0.000 1.016 186 I CA -0.481 60.511 61.300 -0.512 0.000 1.151 186 I CB 1.193 38.781 38.000 -0.687 0.000 1.293 186 I HN 0.303 nan 8.210 nan 0.000 0.458 187 S N 2.865 118.554 115.700 -0.018 0.000 2.586 187 S HA 0.201 4.472 4.470 -0.331 0.000 0.274 187 S C 1.052 175.750 174.600 0.163 0.000 1.281 187 S CA -0.395 57.856 58.200 0.085 0.000 1.035 187 S CB 1.734 64.998 63.200 0.107 0.000 0.962 187 S HN 0.701 nan 8.310 nan 0.000 0.512 188 S N 1.830 117.627 115.700 0.162 0.000 2.527 188 S HA -0.058 4.214 4.470 -0.331 0.000 0.222 188 S C 1.179 175.862 174.600 0.138 0.000 0.985 188 S CA 0.143 58.465 58.200 0.203 0.000 0.921 188 S CB -0.437 62.948 63.200 0.309 0.000 0.772 188 S HN 0.785 nan 8.310 nan 0.000 0.529 189 Q N 1.478 121.347 119.800 0.115 0.000 1.940 189 Q HA 0.367 4.508 4.340 -0.331 0.000 0.200 189 Q C 0.367 176.415 176.000 0.082 0.000 0.977 189 Q CA 0.329 56.181 55.803 0.083 0.000 0.841 189 Q CB -0.614 28.163 28.738 0.066 0.000 0.901 189 Q HN 0.462 nan 8.270 nan 0.000 0.446 190 I N 2.007 122.629 120.570 0.087 0.000 2.996 190 I HA -0.152 3.819 4.170 -0.331 0.000 0.310 190 I C -0.171 175.976 176.117 0.049 0.000 1.225 190 I CA -0.153 61.188 61.300 0.068 0.000 1.442 190 I CB 0.051 38.100 38.000 0.083 0.000 1.334 190 I HN 0.247 nan 8.210 nan 0.000 0.550 191 A N 5.510 128.292 122.820 -0.063 0.000 2.301 191 A HA 0.798 4.919 4.320 -0.331 0.000 0.298 191 A C 0.424 177.686 177.584 -0.536 0.000 1.185 191 A CA 0.385 52.250 52.037 -0.287 0.000 0.830 191 A CB 0.809 19.726 19.000 -0.138 0.000 1.112 191 A HN 0.920 nan 8.150 nan 0.000 0.508 192 G N 0.964 108.949 108.800 -1.358 0.000 2.694 192 G HA2 0.493 4.254 3.960 -0.331 0.000 0.246 192 G HA3 0.493 4.254 3.960 -0.331 0.000 0.246 192 G C -0.997 173.150 174.900 -1.256 0.000 1.205 192 G CA -0.487 43.777 45.100 -1.393 0.000 0.891 192 G HN 0.784 nan 8.290 nan 0.000 0.515 193 K N -0.557 119.342 120.400 -0.834 0.000 2.156 193 K HA 0.703 4.825 4.320 -0.331 0.000 0.254 193 K C -1.467 175.115 176.600 -0.031 0.000 0.950 193 K CA -0.636 55.420 56.287 -0.385 0.000 0.849 193 K CB 2.120 34.437 32.500 -0.305 0.000 1.100 193 K HN 0.472 nan 8.250 nan 0.000 0.434 194 V N 5.645 125.518 119.914 -0.069 0.000 2.789 194 V HA 0.552 4.473 4.120 -0.331 0.000 0.311 194 V C -1.367 174.748 176.094 0.035 0.000 1.073 194 V CA -0.762 61.542 62.300 0.008 0.000 0.921 194 V CB 1.678 33.486 31.823 -0.026 0.000 1.009 194 V HN 0.737 nan 8.190 nan 0.000 0.426 195 I N 5.951 126.555 120.570 0.058 0.000 2.436 195 I HA 0.795 4.766 4.170 -0.331 0.000 0.289 195 I C 0.186 176.310 176.117 0.012 0.000 1.010 195 I CA -0.441 60.889 61.300 0.051 0.000 1.098 195 I CB 1.807 39.804 38.000 -0.005 0.000 1.266 195 I HN 0.760 nan 8.210 nan 0.000 0.434 196 A N 5.624 128.417 122.820 -0.045 0.000 2.322 196 A HA 0.744 4.865 4.320 -0.331 0.000 0.327 196 A C -0.938 176.395 177.584 -0.418 0.000 1.134 196 A CA -0.563 51.318 52.037 -0.261 0.000 0.831 196 A CB 1.864 20.664 19.000 -0.333 0.000 1.288 196 A HN 0.704 nan 8.150 nan 0.000 0.472 197 Q N 0.893 120.263 119.800 -0.717 0.000 2.321 197 Q HA 0.551 4.692 4.340 -0.331 0.000 0.270 197 Q C -1.464 174.218 176.000 -0.529 0.000 1.032 197 Q CA -0.616 54.786 55.803 -0.670 0.000 0.784 197 Q CB 1.858 30.081 28.738 -0.859 0.000 1.264 197 Q HN 0.592 nan 8.270 nan 0.000 0.448 198 V N 3.958 123.695 119.914 -0.294 0.000 2.715 198 V HA -0.004 3.918 4.120 -0.331 0.000 0.299 198 V C 0.793 176.840 176.094 -0.079 0.000 1.054 198 V CA 0.519 62.709 62.300 -0.184 0.000 1.077 198 V CB 1.189 32.917 31.823 -0.159 0.000 0.972 198 V HN 0.929 nan 8.190 nan 0.000 0.484 199 E N 1.691 121.881 120.200 -0.017 0.000 2.452 199 E HA 0.118 4.269 4.350 -0.331 0.000 0.197 199 E C 0.280 176.895 176.600 0.024 0.000 1.022 199 E CA 0.446 56.883 56.400 0.063 0.000 0.890 199 E CB 0.624 30.381 29.700 0.095 0.000 0.918 199 E HN 0.848 nan 8.360 nan 0.000 0.496 200 S N 0.056 115.748 115.700 -0.014 0.000 2.567 200 S HA 0.209 4.480 4.470 -0.331 0.000 0.270 200 S C -1.238 173.306 174.600 -0.092 0.000 1.152 200 S CA -1.196 56.987 58.200 -0.028 0.000 0.835 200 S CB 1.542 64.750 63.200 0.013 0.000 1.115 200 S HN -0.172 nan 8.310 nan 0.000 0.459 201 D N 1.469 121.780 120.400 -0.149 0.000 2.493 201 D HA 0.212 4.653 4.640 -0.331 0.000 0.240 201 D C -0.151 175.928 176.300 -0.369 0.000 1.142 201 D CA 0.412 54.209 54.000 -0.338 0.000 0.872 201 D CB 0.259 40.735 40.800 -0.540 0.000 1.173 201 D HN 0.444 nan 8.370 nan 0.000 0.467 202 I N 3.534 123.872 120.570 -0.387 0.000 2.307 202 I HA 0.219 4.191 4.170 -0.331 0.000 0.289 202 I C 0.173 176.067 176.117 -0.372 0.000 1.021 202 I CA -0.566 60.568 61.300 -0.277 0.000 1.224 202 I CB -0.251 37.627 38.000 -0.203 0.000 1.376 202 I HN 0.067 nan 8.210 nan 0.000 0.470 203 F N 3.765 123.649 119.950 -0.110 0.000 2.379 203 F HA 0.571 4.902 4.527 -0.326 0.000 0.332 203 F C 1.094 176.827 175.800 -0.111 0.000 1.096 203 F CA -0.434 57.500 58.000 -0.111 0.000 1.105 203 F CB 1.106 40.057 39.000 -0.082 0.000 1.189 203 F HN 0.535 nan 8.300 nan 0.000 0.515 204 A N 1.496 124.365 122.820 0.083 0.000 2.445 204 A HA 0.053 4.175 4.320 -0.331 0.000 0.242 204 A C 1.315 178.959 177.584 0.101 0.000 1.075 204 A CA -0.111 51.953 52.037 0.045 0.000 0.777 204 A CB -0.238 18.776 19.000 0.023 0.000 1.013 204 A HN 1.014 nan 8.150 nan 0.000 0.493 205 H N 1.402 120.488 119.070 0.027 0.000 2.431 205 H HA -0.102 4.254 4.556 -0.332 0.000 0.297 205 H C 0.633 175.970 175.328 0.016 0.000 1.115 205 H CA 2.369 58.431 56.048 0.024 0.000 1.277 205 H CB 0.017 29.795 29.762 0.027 0.000 1.372 205 H HN 0.584 nan 8.280 nan 0.000 0.516 206 M N -0.354 119.247 119.600 0.003 0.000 2.457 206 M HA 0.417 4.699 4.480 -0.331 0.000 0.300 206 M C -0.042 176.254 176.300 -0.007 0.000 1.141 206 M CA 0.310 55.579 55.300 -0.052 0.000 0.901 206 M CB 2.022 34.643 32.600 0.035 0.000 1.687 206 M HN 0.552 nan 8.290 nan 0.000 0.449 207 G N 3.575 112.353 108.800 -0.038 0.000 2.615 207 G HA2 -0.207 3.554 3.960 -0.331 0.000 0.218 207 G HA3 -0.207 3.554 3.960 -0.331 0.000 0.218 207 G C -0.570 174.317 174.900 -0.021 0.000 1.339 207 G CA -0.041 45.049 45.100 -0.018 0.000 0.884 207 G HN 0.809 nan 8.290 nan 0.000 0.559 208 K N 0.291 120.705 120.400 0.024 0.000 2.501 208 K HA 0.590 4.711 4.320 -0.331 0.000 0.204 208 K C 0.840 177.574 176.600 0.224 0.000 1.067 208 K CA 0.448 56.779 56.287 0.072 0.000 1.060 208 K CB 1.095 33.601 32.500 0.009 0.000 0.873 208 K HN 1.012 nan 8.250 nan 0.000 0.540 209 A N 1.260 124.164 122.820 0.139 0.000 2.524 209 A HA 0.155 4.277 4.320 -0.331 0.000 0.250 209 A C 0.209 177.809 177.584 0.028 0.000 1.078 209 A CA -0.036 52.040 52.037 0.064 0.000 0.761 209 A CB 0.191 19.194 19.000 0.004 0.000 1.012 209 A HN 0.048 nan 8.150 nan 0.000 0.500 210 V N 5.794 125.634 119.914 -0.123 0.000 2.353 210 V HA 0.060 3.981 4.120 -0.331 0.000 0.264 210 V C 1.207 177.110 176.094 -0.319 0.000 1.049 210 V CA 0.126 62.199 62.300 -0.379 0.000 0.896 210 V CB 0.307 31.853 31.823 -0.462 0.000 1.025 210 V HN 0.897 nan 8.190 nan 0.000 0.475 211 L N 5.029 126.019 121.223 -0.388 0.000 2.127 211 L HA 0.236 4.377 4.340 -0.331 0.000 0.203 211 L C 0.573 177.163 176.870 -0.466 0.000 1.080 211 L CA 1.227 55.755 54.840 -0.519 0.000 0.768 211 L CB 0.087 41.614 42.059 -0.887 0.000 0.924 211 L HN 0.444 nan 8.230 nan 0.000 0.444 212 I N 0.838 121.166 120.570 -0.403 0.000 2.437 212 I HA 0.281 4.252 4.170 -0.331 0.000 0.279 212 I C -2.455 173.508 176.117 -0.257 0.000 1.028 212 I CA -2.026 59.118 61.300 -0.261 0.000 1.142 212 I CB 1.535 39.417 38.000 -0.197 0.000 1.266 212 I HN -0.242 nan 8.210 nan 0.000 0.461 213 P HA 0.040 nan 4.420 nan 0.000 0.271 213 P C -0.369 176.827 177.300 -0.173 0.000 1.216 213 P CA -0.487 62.479 63.100 -0.223 0.000 0.776 213 P CB 0.589 32.165 31.700 -0.206 0.000 0.881 214 K N 2.288 122.591 120.400 -0.161 0.000 2.543 214 K HA 0.055 4.177 4.320 -0.331 0.000 0.279 214 K C 1.129 177.681 176.600 -0.080 0.000 1.001 214 K CA 1.371 57.597 56.287 -0.102 0.000 1.088 214 K CB -0.785 31.671 32.500 -0.075 0.000 0.863 214 K HN 0.813 nan 8.250 nan 0.000 0.488 215 G N 2.191 110.955 108.800 -0.060 0.000 2.175 215 G HA2 -0.248 3.513 3.960 -0.331 0.000 0.244 215 G HA3 -0.248 3.513 3.960 -0.331 0.000 0.244 215 G C -0.157 174.700 174.900 -0.071 0.000 0.982 215 G CA 0.219 45.293 45.100 -0.043 0.000 0.641 215 G HN 0.654 nan 8.290 nan 0.000 0.527 216 S N 0.782 116.424 115.700 -0.096 0.000 2.562 216 S HA 0.502 4.774 4.470 -0.331 0.000 0.281 216 S C 0.401 174.928 174.600 -0.123 0.000 1.333 216 S CA 0.026 58.170 58.200 -0.093 0.000 1.052 216 S CB 1.356 64.500 63.200 -0.093 0.000 0.884 216 S HN 0.352 nan 8.310 nan 0.000 0.506 217 K N 1.884 122.227 120.400 -0.094 0.000 2.205 217 K HA 0.461 4.582 4.320 -0.331 0.000 0.279 217 K C -0.847 175.693 176.600 -0.099 0.000 1.027 217 K CA -0.420 55.802 56.287 -0.110 0.000 0.932 217 K CB 0.820 33.284 32.500 -0.060 0.000 1.032 217 K HN 0.366 nan 8.250 nan 0.000 0.466 218 V N 4.799 124.628 119.914 -0.141 0.000 2.417 218 V HA 0.470 4.391 4.120 -0.331 0.000 0.291 218 V C 0.097 176.235 176.094 0.073 0.000 1.024 218 V CA -0.837 61.401 62.300 -0.103 0.000 0.861 218 V CB 1.160 32.754 31.823 -0.382 0.000 0.985 218 V HN 0.556 nan 8.190 nan 0.000 0.436 219 I N 3.994 124.651 120.570 0.145 0.000 2.354 219 I HA 0.737 4.708 4.170 -0.331 0.000 0.292 219 I C 0.761 176.960 176.117 0.137 0.000 0.989 219 I CA 0.077 61.437 61.300 0.100 0.000 1.188 219 I CB 1.639 39.639 38.000 0.001 0.000 1.342 219 I HN 0.769 nan 8.210 nan 0.000 0.457 220 G N 4.878 113.639 108.800 -0.065 0.000 2.658 220 G HA2 0.707 4.469 3.960 -0.331 0.000 0.292 220 G HA3 0.707 4.469 3.960 -0.331 0.000 0.292 220 G C -1.887 172.577 174.900 -0.728 0.000 1.320 220 G CA -0.410 44.460 45.100 -0.384 0.000 0.933 220 G HN 0.356 nan 8.290 nan 0.000 0.476 221 Y N -0.309 119.878 120.300 -0.187 0.000 2.425 221 Y HA 0.562 4.907 4.550 -0.342 0.000 0.344 221 Y C -0.505 175.295 175.900 -0.166 0.000 0.969 221 Y CA -0.825 57.179 58.100 -0.160 0.000 1.052 221 Y CB 2.267 40.677 38.460 -0.083 0.000 1.215 221 Y HN 0.724 nan 8.280 nan 0.000 0.451 222 Y N -0.275 119.963 120.300 -0.103 0.000 2.536 222 Y HA 0.890 5.238 4.550 -0.335 0.000 0.347 222 Y C -0.765 175.087 175.900 -0.081 0.000 1.000 222 Y CA -1.389 56.625 58.100 -0.143 0.000 1.051 222 Y CB 1.954 40.297 38.460 -0.196 0.000 1.259 222 Y HN 0.487 nan 8.280 nan 0.000 0.468 223 S N 1.553 117.281 115.700 0.045 0.000 2.546 223 S HA 0.584 4.855 4.470 -0.331 0.000 0.274 223 S C -1.741 172.870 174.600 0.018 0.000 1.121 223 S CA -1.075 57.124 58.200 -0.002 0.000 0.887 223 S CB 1.423 64.599 63.200 -0.041 0.000 1.094 223 S HN 0.785 nan 8.310 nan 0.000 0.474 224 N N 2.004 120.702 118.700 -0.003 0.000 2.438 224 N HA 0.356 4.897 4.740 -0.331 0.000 0.282 224 N C 0.829 176.285 175.510 -0.089 0.000 1.037 224 N CA -0.722 52.265 53.050 -0.106 0.000 0.942 224 N CB 1.118 39.548 38.487 -0.094 0.000 1.136 224 N HN 0.712 nan 8.380 nan 0.000 0.481 225 N N 2.352 120.978 118.700 -0.123 0.000 2.220 225 N HA -0.127 4.414 4.740 -0.331 0.000 0.182 225 N C -0.047 175.429 175.510 -0.057 0.000 1.023 225 N CA 0.723 53.730 53.050 -0.072 0.000 0.856 225 N CB -0.138 38.312 38.487 -0.061 0.000 0.997 225 N HN 0.550 nan 8.380 nan 0.000 0.429 226 N N 0.671 119.321 118.700 -0.084 0.000 2.708 226 N HA -0.197 4.345 4.740 -0.331 0.000 0.251 226 N C -1.237 174.278 175.510 0.009 0.000 1.017 226 N CA 0.755 53.792 53.050 -0.021 0.000 0.742 226 N CB -1.028 37.464 38.487 0.009 0.000 0.943 226 N HN 0.408 nan 8.380 nan 0.000 0.539 227 K N 0.342 120.743 120.400 0.003 0.000 2.274 227 K HA 0.407 4.528 4.320 -0.331 0.000 0.262 227 K C 1.041 177.652 176.600 0.018 0.000 0.961 227 K CA -0.280 56.013 56.287 0.010 0.000 0.833 227 K CB 0.839 33.342 32.500 0.003 0.000 1.102 227 K HN 0.273 nan 8.250 nan 0.000 0.436 228 M N 2.588 122.201 119.600 0.021 0.000 3.041 228 M HA -0.177 4.104 4.480 -0.331 0.000 0.226 228 M C 0.093 176.411 176.300 0.029 0.000 0.538 228 M CA 0.892 56.206 55.300 0.023 0.000 0.850 228 M CB -1.277 31.334 32.600 0.019 0.000 3.032 228 M HN 0.977 nan 8.290 nan 0.000 0.366 229 G N 1.767 110.589 108.800 0.037 0.000 2.353 229 G HA2 -0.212 3.549 3.960 -0.331 0.000 0.294 229 G HA3 -0.212 3.549 3.960 -0.331 0.000 0.294 229 G C -0.512 174.420 174.900 0.054 0.000 1.077 229 G CA 0.772 45.900 45.100 0.045 0.000 1.098 229 G HN 0.844 nan 8.290 nan 0.000 0.511 230 E N -0.133 120.109 120.200 0.070 0.000 2.593 230 E HA 0.156 4.308 4.350 -0.331 0.000 0.362 230 E C -0.639 176.029 176.600 0.113 0.000 0.962 230 E CA -0.840 55.612 56.400 0.085 0.000 0.760 230 E CB 0.390 30.125 29.700 0.057 0.000 1.521 230 E HN 0.451 nan 8.360 nan 0.000 0.384 231 Y N 3.807 124.117 120.300 0.016 0.000 2.852 231 Y HA -0.007 4.344 4.550 -0.331 0.000 0.343 231 Y C -0.201 175.711 175.900 0.019 0.000 1.280 231 Y CA 0.839 58.949 58.100 0.017 0.000 1.604 231 Y CB 0.301 38.769 38.460 0.014 0.000 1.216 231 Y HN 0.468 nan 8.280 nan 0.000 0.541 232 R N 7.260 127.565 120.500 -0.326 0.000 2.409 232 R HA 0.495 4.636 4.340 -0.331 0.000 0.313 232 R C -2.316 173.706 176.300 -0.462 0.000 0.953 232 R CA -0.581 55.348 56.100 -0.285 0.000 0.849 232 R CB 0.634 30.862 30.300 -0.120 0.000 1.171 232 R HN 0.830 nan 8.270 nan 0.000 0.458 233 L N 3.953 124.944 121.223 -0.388 0.000 2.341 233 L HA 0.572 4.714 4.340 -0.331 0.000 0.278 233 L C -1.273 175.536 176.870 -0.103 0.000 1.005 233 L CA -0.720 53.962 54.840 -0.264 0.000 0.818 233 L CB 1.863 43.814 42.059 -0.180 0.000 1.259 233 L HN 0.762 nan 8.230 nan 0.000 0.418 234 D N 6.182 126.540 120.400 -0.070 0.000 2.391 234 D HA 0.479 4.921 4.640 -0.331 0.000 0.245 234 D C -0.474 175.782 176.300 -0.074 0.000 1.069 234 D CA -0.006 53.959 54.000 -0.057 0.000 0.831 234 D CB 2.646 43.418 40.800 -0.047 0.000 1.204 234 D HN 0.330 nan 8.370 nan 0.000 0.503 235 I N 1.486 121.966 120.570 -0.150 0.000 2.382 235 I HA 0.213 4.184 4.170 -0.331 0.000 0.286 235 I C -0.340 175.536 176.117 -0.401 0.000 1.002 235 I CA -1.006 60.089 61.300 -0.342 0.000 1.135 235 I CB 2.029 39.680 38.000 -0.582 0.000 1.288 235 I HN -0.057 nan 8.210 nan 0.000 0.448 236 V N 5.607 125.339 119.914 -0.303 0.000 2.334 236 V HA 0.178 4.099 4.120 -0.331 0.000 0.267 236 V C -0.665 175.319 176.094 -0.183 0.000 1.040 236 V CA -0.520 61.679 62.300 -0.167 0.000 0.866 236 V CB 0.203 32.016 31.823 -0.018 0.000 1.019 236 V HN 0.579 nan 8.190 nan 0.000 0.468 237 W N 3.877 125.212 121.300 0.059 0.000 2.485 237 W HA 0.320 4.767 4.660 -0.355 0.000 0.315 237 W C 1.528 178.097 176.519 0.083 0.000 1.304 237 W CA -0.093 57.282 57.345 0.051 0.000 1.345 237 W CB 0.993 30.479 29.460 0.042 0.000 1.368 237 W HN 0.744 nan 8.180 nan 0.000 0.497 238 S N 3.095 118.982 115.700 0.312 0.000 2.452 238 S HA 0.180 4.452 4.470 -0.331 0.000 0.225 238 S C 0.604 175.336 174.600 0.221 0.000 1.057 238 S CA -0.056 58.302 58.200 0.264 0.000 0.949 238 S CB 0.124 63.528 63.200 0.341 0.000 0.836 238 S HN 0.540 nan 8.310 nan 0.000 0.518 239 R N -0.266 120.354 120.500 0.200 0.000 2.739 239 R HA 0.716 4.858 4.340 -0.331 0.000 0.271 239 R C -1.891 174.472 176.300 0.104 0.000 1.010 239 R CA -0.953 55.230 56.100 0.138 0.000 0.897 239 R CB 0.973 31.342 30.300 0.114 0.000 1.236 239 R HN 0.257 nan 8.270 nan 0.000 0.466 240 I N 2.513 123.125 120.570 0.069 0.000 2.433 240 I HA 0.404 4.376 4.170 -0.331 0.000 0.292 240 I C -0.359 175.776 176.117 0.030 0.000 1.001 240 I CA -1.024 60.297 61.300 0.035 0.000 1.119 240 I CB 2.043 40.068 38.000 0.041 0.000 1.289 240 I HN 0.443 nan 8.210 nan 0.000 0.438 241 I N 5.254 125.830 120.570 0.010 0.000 2.355 241 I HA 0.222 4.193 4.170 -0.331 0.000 0.288 241 I C 0.653 176.768 176.117 -0.003 0.000 0.999 241 I CA -0.514 60.794 61.300 0.013 0.000 1.163 241 I CB 1.729 39.740 38.000 0.018 0.000 1.316 241 I HN 0.606 nan 8.210 nan 0.000 0.454 242 T N 2.871 117.427 114.554 0.003 0.000 2.860 242 T HA 0.219 4.370 4.350 -0.331 0.000 0.299 242 T C -1.793 172.913 174.700 0.009 0.000 1.045 242 T CA -1.342 60.748 62.100 -0.017 0.000 1.071 242 T CB 1.049 69.899 68.868 -0.030 0.000 0.985 242 T HN 0.297 nan 8.240 nan 0.000 0.537 243 P HA -0.073 nan 4.420 nan 0.000 0.219 243 P C 1.055 178.462 177.300 0.178 0.000 1.146 243 P CA 1.064 64.194 63.100 0.050 0.000 0.808 243 P CB -0.049 31.658 31.700 0.011 0.000 0.779 244 H N -1.693 117.366 119.070 -0.017 0.000 2.547 244 H HA 0.258 4.615 4.556 -0.331 0.000 0.272 244 H C 1.524 176.849 175.328 -0.006 0.000 0.989 244 H CA 0.837 56.879 56.048 -0.011 0.000 1.214 244 H CB -0.535 29.219 29.762 -0.014 0.000 1.389 244 H HN 0.129 nan 8.280 nan 0.000 0.577 245 G N 0.694 109.561 108.800 0.112 0.000 2.131 245 G HA2 -0.223 3.539 3.960 -0.331 0.000 0.201 245 G HA3 -0.223 3.539 3.960 -0.331 0.000 0.201 245 G C 0.438 175.368 174.900 0.051 0.000 1.000 245 G CA 0.132 45.268 45.100 0.060 0.000 0.680 245 G HN 0.522 nan 8.290 nan 0.000 0.514 246 I N -1.473 119.130 120.570 0.055 0.000 2.441 246 I HA 0.479 4.450 4.170 -0.331 0.000 0.287 246 I C -0.270 175.868 176.117 0.035 0.000 1.049 246 I CA -0.698 60.627 61.300 0.041 0.000 1.381 246 I CB 0.849 38.872 38.000 0.039 0.000 1.409 246 I HN 0.007 nan 8.210 nan 0.000 0.523 247 N N 7.666 126.386 118.700 0.032 0.000 2.419 247 N HA 0.417 4.958 4.740 -0.331 0.000 0.264 247 N C -0.871 174.654 175.510 0.025 0.000 1.031 247 N CA -0.422 52.648 53.050 0.033 0.000 0.951 247 N CB 1.827 40.335 38.487 0.035 0.000 1.101 247 N HN 0.577 nan 8.380 nan 0.000 0.488 248 I N 3.201 123.789 120.570 0.029 0.000 2.307 248 I HA 0.209 4.180 4.170 -0.331 0.000 0.289 248 I C -0.023 176.091 176.117 -0.004 0.000 1.021 248 I CA -0.574 60.724 61.300 -0.004 0.000 1.224 248 I CB 1.009 39.030 38.000 0.035 0.000 1.376 248 I HN 0.268 nan 8.210 nan 0.000 0.470 249 M N 6.194 125.784 119.600 -0.017 0.000 2.200 249 M HA 0.270 4.552 4.480 -0.331 0.000 0.355 249 M C 0.452 176.783 176.300 0.052 0.000 1.283 249 M CA 0.481 55.803 55.300 0.036 0.000 1.124 249 M CB 0.922 33.550 32.600 0.046 0.000 1.625 249 M HN 0.526 nan 8.290 nan 0.000 0.463 250 L N 0.489 121.801 121.223 0.149 0.000 2.600 250 L HA 0.337 4.478 4.340 -0.331 0.000 0.213 250 L C 0.054 177.090 176.870 0.276 0.000 1.045 250 L CA 0.201 55.221 54.840 0.301 0.000 0.863 250 L CB 0.364 42.615 42.059 0.320 0.000 1.189 250 L HN 0.574 nan 8.230 nan 0.000 0.484 251 T N 0.124 114.787 114.554 0.183 0.000 3.071 251 T HA 0.294 4.446 4.350 -0.331 0.000 0.311 251 T C -0.732 174.035 174.700 0.112 0.000 1.042 251 T CA -0.766 61.410 62.100 0.127 0.000 1.028 251 T CB 1.795 70.713 68.868 0.084 0.000 1.068 251 T HN -0.139 nan 8.240 nan 0.000 0.451 252 N N 1.907 120.655 118.700 0.080 0.000 2.395 252 N HA 0.417 4.958 4.740 -0.331 0.000 0.246 252 N C 0.581 176.112 175.510 0.035 0.000 1.246 252 N CA 0.077 53.162 53.050 0.059 0.000 0.879 252 N CB 0.438 38.949 38.487 0.040 0.000 1.098 252 N HN 0.876 nan 8.380 nan 0.000 0.444 262 N N 0.556 119.281 118.700 0.042 0.000 2.446 262 N HA 0.066 4.608 4.740 -0.331 0.000 0.179 262 N C 1.873 177.367 175.510 -0.025 0.000 1.054 262 N CA 1.305 54.349 53.050 -0.009 0.000 0.905 262 N CB -0.909 37.568 38.487 -0.017 0.000 0.973 262 N HN 0.351 nan 8.380 nan 0.000 0.448 263 G N 0.920 109.697 108.800 -0.038 0.000 2.469 263 G HA2 -0.223 3.538 3.960 -0.331 0.000 0.220 263 G HA3 -0.223 3.538 3.960 -0.331 0.000 0.220 263 G C 1.350 176.208 174.900 -0.069 0.000 1.136 263 G CA 0.999 46.065 45.100 -0.056 0.000 0.759 263 G HN 0.344 nan 8.290 nan 0.000 0.562 264 L N 0.463 121.636 121.223 -0.084 0.000 2.084 264 L HA 0.165 4.306 4.340 -0.331 0.000 0.202 264 L C 2.946 179.759 176.870 -0.094 0.000 1.074 264 L CA 1.172 55.937 54.840 -0.125 0.000 0.757 264 L CB -0.663 41.269 42.059 -0.213 0.000 0.918 264 L HN 0.053 nan 8.230 nan 0.000 0.444 265 V N 0.692 120.573 119.914 -0.055 0.000 2.250 265 V HA -0.320 3.601 4.120 -0.331 0.000 0.250 265 V C 2.611 178.693 176.094 -0.021 0.000 1.060 265 V CA 2.133 64.417 62.300 -0.027 0.000 1.030 265 V CB -1.904 29.909 31.823 -0.017 0.000 0.643 265 V HN 0.641 nan 8.190 nan 0.000 0.445 266 G N -0.478 108.312 108.800 -0.016 0.000 2.432 266 G HA2 -0.306 3.455 3.960 -0.331 0.000 0.219 266 G HA3 -0.306 3.455 3.960 -0.331 0.000 0.219 266 G C 1.494 176.399 174.900 0.008 0.000 1.135 266 G CA 1.040 46.143 45.100 0.005 0.000 0.767 266 G HN 0.598 nan 8.290 nan 0.000 0.550 267 E N 0.495 120.684 120.200 -0.019 0.000 2.106 267 E HA -0.005 4.146 4.350 -0.331 0.000 0.192 267 E C 2.401 178.992 176.600 -0.016 0.000 0.984 267 E CA 0.603 56.989 56.400 -0.022 0.000 0.806 267 E CB -0.418 29.252 29.700 -0.050 0.000 0.750 267 E HN 0.429 nan 8.360 nan 0.000 0.458 268 L N 0.067 121.274 121.223 -0.027 0.000 2.072 268 L HA -0.078 4.063 4.340 -0.331 0.000 0.205 268 L C 2.506 179.372 176.870 -0.006 0.000 1.079 268 L CA 1.069 55.898 54.840 -0.019 0.000 0.752 268 L CB -0.453 41.594 42.059 -0.021 0.000 0.906 268 L HN 0.202 nan 8.230 nan 0.000 0.436 269 I N -0.496 120.075 120.570 0.001 0.000 2.208 269 I HA -0.265 3.706 4.170 -0.331 0.000 0.245 269 I C 2.560 178.735 176.117 0.097 0.000 1.097 269 I CA 1.154 62.449 61.300 -0.008 0.000 1.363 269 I CB -0.417 37.596 38.000 0.021 0.000 1.051 269 I HN 0.248 nan 8.210 nan 0.000 0.413 270 E N 0.990 121.290 120.200 0.167 0.000 2.209 270 E HA -0.188 3.963 4.350 -0.331 0.000 0.196 270 E C 2.215 178.889 176.600 0.122 0.000 0.993 270 E CA 0.989 57.511 56.400 0.202 0.000 0.819 270 E CB -0.048 29.711 29.700 0.097 0.000 0.745 270 E HN 0.507 nan 8.360 nan 0.000 0.477 271 R N 0.100 120.631 120.500 0.052 0.000 2.200 271 R HA 0.074 4.215 4.340 -0.331 0.000 0.208 271 R C 1.732 178.026 176.300 -0.010 0.000 1.033 271 R CA 0.221 56.329 56.100 0.013 0.000 1.000 271 R CB 0.004 30.303 30.300 -0.002 0.000 0.906 271 R HN 0.168 nan 8.270 nan 0.000 0.462 272 N N 0.460 119.151 118.700 -0.015 0.000 2.220 272 N HA -0.061 4.480 4.740 -0.331 0.000 0.182 272 N C 1.634 177.122 175.510 -0.036 0.000 1.023 272 N CA 0.937 53.956 53.050 -0.051 0.000 0.856 272 N CB -0.174 38.226 38.487 -0.143 0.000 0.997 272 N HN 0.026 nan 8.380 nan 0.000 0.429 273 F N 2.111 122.052 119.950 -0.015 0.000 2.065 273 F HA -0.183 4.151 4.527 -0.322 0.000 0.298 273 F C 2.732 178.506 175.800 -0.044 0.000 1.112 273 F CA 1.347 59.337 58.000 -0.017 0.000 1.212 273 F CB -0.663 38.326 39.000 -0.018 0.000 0.975 273 F HN 0.015 nan 8.300 nan 0.000 0.476 274 Q N -0.324 119.560 119.800 0.141 0.000 2.291 274 Q HA -0.105 4.037 4.340 -0.331 0.000 0.206 274 Q C 2.154 178.115 176.000 -0.067 0.000 0.976 274 Q CA 1.320 57.141 55.803 0.029 0.000 0.875 274 Q CB 0.005 28.747 28.738 0.006 0.000 0.927 274 Q HN 0.243 nan 8.270 nan 0.000 0.450 275 R N -2.053 118.349 120.500 -0.163 0.000 2.087 275 R HA 0.054 4.195 4.340 -0.331 0.000 0.213 275 R C 0.961 176.928 176.300 -0.555 0.000 1.137 275 R CA 1.048 56.871 56.100 -0.462 0.000 1.022 275 R CB 0.262 30.111 30.300 -0.752 0.000 0.920 275 R HN 0.304 nan 8.270 nan 0.000 0.451 276 Y N -1.821 118.476 120.300 -0.006 0.000 2.452 276 Y HA 0.303 4.651 4.550 -0.337 0.000 0.262 276 Y C 1.511 177.412 175.900 0.002 0.000 1.089 276 Y CA 0.355 58.445 58.100 -0.017 0.000 1.262 276 Y CB 0.846 39.257 38.460 -0.080 0.000 1.236 276 Y HN 0.330 nan 8.280 nan 0.000 0.512 277 G N 0.194 109.081 108.800 0.146 0.000 2.284 277 G HA2 -0.295 3.467 3.960 -0.331 0.000 0.247 277 G HA3 -0.295 3.467 3.960 -0.331 0.000 0.247 277 G C 0.057 175.009 174.900 0.087 0.000 1.012 277 G CA 0.202 45.425 45.100 0.206 0.000 0.618 277 G HN 0.119 nan 8.290 nan 0.000 0.521 278 V N 2.842 122.727 119.914 -0.049 0.000 2.614 278 V HA 0.306 4.227 4.120 -0.331 0.000 0.291 278 V C 0.132 175.922 176.094 -0.507 0.000 1.049 278 V CA -0.525 61.665 62.300 -0.183 0.000 1.038 278 V CB 1.306 33.063 31.823 -0.110 0.000 0.980 278 V HN 0.210 nan 8.190 nan 0.000 0.481 279 P HA -0.039 nan 4.420 nan 0.000 0.216 279 P C 0.115 177.182 177.300 -0.388 0.000 1.153 279 P CA 1.089 63.712 63.100 -0.794 0.000 0.844 279 P CB 0.475 31.896 31.700 -0.466 0.000 0.787 280 L N -0.552 120.529 121.223 -0.237 0.000 2.365 280 L HA 0.332 4.474 4.340 -0.331 0.000 0.273 280 L C 1.525 178.309 176.870 -0.143 0.000 1.000 280 L CA -0.783 53.967 54.840 -0.149 0.000 0.819 280 L CB 2.365 44.378 42.059 -0.077 0.000 1.284 280 L HN -0.235 nan 8.230 nan 0.000 0.418 281 L N 3.137 124.259 121.223 -0.169 0.000 2.446 281 L HA 0.178 4.320 4.340 -0.331 0.000 0.219 281 L C -0.247 176.613 176.870 -0.018 0.000 1.116 281 L CA 0.566 55.264 54.840 -0.237 0.000 0.844 281 L CB 0.214 41.878 42.059 -0.658 0.000 0.970 281 L HN 0.386 nan 8.230 nan 0.000 0.457 282 L N -0.596 120.673 121.223 0.078 0.000 2.438 282 L HA 0.370 4.511 4.340 -0.331 0.000 0.270 282 L C -0.276 176.719 176.870 0.208 0.000 0.972 282 L CA 0.121 55.075 54.840 0.191 0.000 0.831 282 L CB 1.763 44.019 42.059 0.328 0.000 1.273 282 L HN -0.113 nan 8.230 nan 0.000 0.405 283 S N 1.297 117.097 115.700 0.167 0.000 2.617 283 S HA 0.607 4.878 4.470 -0.331 0.000 0.269 283 S C 0.113 174.860 174.600 0.245 0.000 1.292 283 S CA -0.314 57.984 58.200 0.163 0.000 1.010 283 S CB 1.232 64.498 63.200 0.110 0.000 0.944 283 S HN 0.570 nan 8.310 nan 0.000 0.536 284 T N 3.227 117.928 114.554 0.245 0.000 2.809 284 T HA 0.513 4.665 4.350 -0.331 0.000 0.296 284 T C -0.913 173.910 174.700 0.204 0.000 1.015 284 T CA -0.546 61.730 62.100 0.294 0.000 0.954 284 T CB 0.424 69.510 68.868 0.363 0.000 0.950 284 T HN 0.120 nan 8.240 nan 0.000 0.450 285 L N 2.604 123.956 121.223 0.214 0.000 2.313 285 L HA 0.593 4.734 4.340 -0.331 0.000 0.268 285 L C 0.816 177.805 176.870 0.198 0.000 1.010 285 L CA -0.613 54.354 54.840 0.212 0.000 0.814 285 L CB 1.271 43.485 42.059 0.259 0.000 1.304 285 L HN 0.596 nan 8.230 nan 0.000 0.441 286 T N 0.371 115.028 114.554 0.172 0.000 2.884 286 T HA 0.181 4.332 4.350 -0.331 0.000 0.298 286 T C 0.570 175.317 174.700 0.078 0.000 0.998 286 T CA -0.130 62.029 62.100 0.098 0.000 1.124 286 T CB 0.391 69.308 68.868 0.082 0.000 0.931 286 T HN 0.470 nan 8.240 nan 0.000 0.531 287 N N 0.953 119.582 118.700 -0.119 0.000 2.377 287 N HA 0.283 4.824 4.740 -0.331 0.000 0.259 287 N C 0.158 175.597 175.510 -0.119 0.000 1.332 287 N CA 0.112 53.018 53.050 -0.241 0.000 0.877 287 N CB 0.140 38.164 38.487 -0.772 0.000 1.299 287 N HN 1.080 nan 8.380 nan 0.000 0.501 288 G N 1.223 109.994 108.800 -0.048 0.000 2.788 288 G HA2 -0.133 3.628 3.960 -0.331 0.000 0.301 288 G HA3 -0.133 3.628 3.960 -0.331 0.000 0.301 288 G C -0.880 174.000 174.900 -0.033 0.000 1.000 288 G CA -0.605 44.474 45.100 -0.034 0.000 1.267 288 G HN 0.190 nan 8.290 nan 0.000 0.578 289 L N 1.203 122.413 121.223 -0.020 0.000 2.326 289 L HA 0.549 4.691 4.340 -0.331 0.000 0.278 289 L C 0.651 177.507 176.870 -0.024 0.000 1.092 289 L CA -0.973 53.856 54.840 -0.019 0.000 0.810 289 L CB 1.124 43.174 42.059 -0.015 0.000 1.153 289 L HN 0.324 nan 8.230 nan 0.000 0.439 290 L N 5.011 126.220 121.223 -0.024 0.000 2.282 290 L HA 0.360 4.501 4.340 -0.331 0.000 0.287 290 L C -0.205 176.644 176.870 -0.035 0.000 1.075 290 L CA 0.484 55.308 54.840 -0.027 0.000 0.839 290 L CB 0.336 42.382 42.059 -0.021 0.000 1.219 290 L HN 0.372 nan 8.230 nan 0.000 0.434 291 I N 2.689 123.232 120.570 -0.044 0.000 2.330 291 I HA 0.392 4.364 4.170 -0.331 0.000 0.289 291 I C 0.828 176.911 176.117 -0.056 0.000 1.001 291 I CA -0.344 60.917 61.300 -0.064 0.000 1.193 291 I CB 1.495 39.441 38.000 -0.089 0.000 1.345 291 I HN 0.596 nan 8.210 nan 0.000 0.461 292 G N 6.377 115.146 108.800 -0.052 0.000 2.350 292 G HA2 0.606 4.368 3.960 -0.331 0.000 0.306 292 G HA3 0.606 4.368 3.960 -0.331 0.000 0.306 292 G C -0.353 174.516 174.900 -0.051 0.000 1.094 292 G CA -0.211 44.865 45.100 -0.040 0.000 0.953 292 G HN 0.601 nan 8.290 nan 0.000 0.420 293 I N 2.205 122.745 120.570 -0.050 0.000 2.428 293 I HA 0.828 4.799 4.170 -0.331 0.000 0.279 293 I C 0.559 176.659 176.117 -0.029 0.000 1.040 293 I CA -0.335 60.931 61.300 -0.056 0.000 1.171 293 I CB 0.339 38.295 38.000 -0.073 0.000 1.312 293 I HN 0.822 nan 8.210 nan 0.000 0.470 312 D N -0.505 119.761 120.400 -0.224 0.000 2.120 312 D HA -0.166 4.276 4.640 -0.331 0.000 0.191 312 D C 1.922 178.085 176.300 -0.228 0.000 0.994 312 D CA 2.376 56.190 54.000 -0.311 0.000 0.838 312 D CB -0.737 39.737 40.800 -0.542 0.000 0.976 312 D HN 0.514 nan 8.370 nan 0.000 0.447 313 Y N 0.068 120.370 120.300 0.003 0.000 2.256 313 Y HA 0.012 4.363 4.550 -0.331 0.000 0.288 313 Y C 2.419 178.321 175.900 0.003 0.000 1.155 313 Y CA 1.028 59.130 58.100 0.003 0.000 1.203 313 Y CB -0.899 37.563 38.460 0.003 0.000 0.980 313 Y HN 0.284 nan 8.280 nan 0.000 0.530 314 L N -0.197 121.099 121.223 0.123 0.000 1.994 314 L HA -0.160 3.981 4.340 -0.331 0.000 0.208 314 L C 2.256 179.154 176.870 0.048 0.000 1.071 314 L CA 1.457 56.343 54.840 0.078 0.000 0.745 314 L CB -1.106 40.983 42.059 0.050 0.000 0.892 314 L HN 0.251 nan 8.230 nan 0.000 0.431 315 L N -0.701 120.537 121.223 0.024 0.000 2.079 315 L HA -0.237 3.904 4.340 -0.331 0.000 0.210 315 L C 2.553 179.437 176.870 0.023 0.000 1.081 315 L CA 2.357 57.206 54.840 0.015 0.000 0.752 315 L CB -0.575 41.484 42.059 -0.000 0.000 0.896 315 L HN 0.538 nan 8.230 nan 0.000 0.433 316 M N -1.249 118.372 119.600 0.035 0.000 2.086 316 M HA -0.276 4.005 4.480 -0.331 0.000 0.261 316 M C 2.177 178.501 176.300 0.041 0.000 1.067 316 M CA 1.875 57.199 55.300 0.041 0.000 1.116 316 M CB -0.257 32.378 32.600 0.059 0.000 1.348 316 M HN 0.346 nan 8.290 nan 0.000 0.407 317 Q N 0.339 120.170 119.800 0.052 0.000 2.248 317 Q HA -0.194 3.948 4.340 -0.331 0.000 0.208 317 Q C 1.900 177.916 176.000 0.027 0.000 0.984 317 Q CA 1.734 57.560 55.803 0.040 0.000 0.875 317 Q CB -0.312 28.453 28.738 0.045 0.000 0.910 317 Q HN 0.597 nan 8.270 nan 0.000 0.433 318 L N -1.144 120.094 121.223 0.025 0.000 2.354 318 L HA 0.020 4.161 4.340 -0.331 0.000 0.212 318 L C 2.216 179.095 176.870 0.015 0.000 1.091 318 L CA 0.284 55.135 54.840 0.018 0.000 0.828 318 L CB -0.115 41.953 42.059 0.016 0.000 0.973 318 L HN 0.220 nan 8.230 nan 0.000 0.461 319 M N -0.052 119.557 119.600 0.016 0.000 2.216 319 M HA -0.005 4.277 4.480 -0.331 0.000 0.264 319 M C 2.247 178.555 176.300 0.013 0.000 1.080 319 M CA 1.417 56.725 55.300 0.013 0.000 1.153 319 M CB -0.192 32.416 32.600 0.012 0.000 1.356 319 M HN 0.293 nan 8.290 nan 0.000 0.432 320 R N 0.404 120.914 120.500 0.016 0.000 2.107 320 R HA 0.113 4.254 4.340 -0.331 0.000 0.195 320 R C 1.523 177.831 176.300 0.015 0.000 1.214 320 R CA 0.117 56.226 56.100 0.015 0.000 1.129 320 R CB -0.687 29.622 30.300 0.017 0.000 1.045 320 R HN 0.345 nan 8.270 nan 0.000 0.489 321 Q N 2.287 122.098 119.800 0.018 0.000 2.557 321 Q HA 0.087 4.229 4.340 -0.331 0.000 0.217 321 Q C 0.200 176.208 176.000 0.012 0.000 0.978 321 Q CA 0.260 56.073 55.803 0.015 0.000 0.950 321 Q CB 0.034 28.783 28.738 0.018 0.000 0.991 321 Q HN 0.163 nan 8.270 nan 0.000 0.533 322 S N 0.176 115.883 115.700 0.012 0.000 2.544 322 S HA 0.224 4.495 4.470 -0.331 0.000 0.290 322 S C 1.220 175.824 174.600 0.008 0.000 1.276 322 S CA 0.956 59.162 58.200 0.010 0.000 1.075 322 S CB 0.165 63.371 63.200 0.010 0.000 0.849 322 S HN 0.683 nan 8.310 nan 0.000 0.494 323 G N 4.276 113.079 108.800 0.006 0.000 2.213 323 G HA2 -0.226 3.536 3.960 -0.331 0.000 0.236 323 G HA3 -0.226 3.536 3.960 -0.331 0.000 0.236 323 G C 0.230 175.132 174.900 0.003 0.000 0.991 323 G CA 0.162 45.264 45.100 0.005 0.000 0.629 323 G HN 0.683 nan 8.290 nan 0.000 0.517 324 M N 1.291 120.893 119.600 0.003 0.000 2.245 324 M HA 0.452 4.733 4.480 -0.331 0.000 0.330 324 M C 1.481 177.781 176.300 -0.001 0.000 1.098 324 M CA 0.653 55.954 55.300 0.001 0.000 1.172 324 M CB 0.477 33.078 32.600 0.002 0.000 1.467 324 M HN 0.285 nan 8.290 nan 0.000 0.454 325 G N 1.049 109.847 108.800 -0.003 0.000 2.634 325 G HA2 0.312 4.073 3.960 -0.331 0.000 0.255 325 G HA3 0.312 4.073 3.960 -0.331 0.000 0.255 325 G C 0.738 175.633 174.900 -0.008 0.000 1.205 325 G CA -0.627 44.470 45.100 -0.005 0.000 0.884 325 G HN 0.819 nan 8.290 nan 0.000 0.549 326 I N 0.235 120.798 120.570 -0.011 0.000 2.193 326 I HA -0.146 3.825 4.170 -0.331 0.000 0.240 326 I C 2.366 178.469 176.117 -0.023 0.000 1.084 326 I CA 0.670 61.960 61.300 -0.017 0.000 1.365 326 I CB -0.202 37.788 38.000 -0.017 0.000 1.064 326 I HN 0.447 nan 8.210 nan 0.000 0.410 327 N N 0.877 119.564 118.700 -0.021 0.000 2.137 327 N HA -0.284 4.257 4.740 -0.331 0.000 0.190 327 N C 1.801 177.297 175.510 -0.024 0.000 1.017 327 N CA 1.417 54.452 53.050 -0.024 0.000 0.859 327 N CB -0.431 38.045 38.487 -0.018 0.000 1.002 327 N HN 0.496 nan 8.380 nan 0.000 0.428 328 Q N 0.725 120.515 119.800 -0.017 0.000 2.124 328 Q HA -0.079 4.063 4.340 -0.331 0.000 0.202 328 Q C 1.996 177.986 176.000 -0.018 0.000 0.977 328 Q CA 1.037 56.831 55.803 -0.014 0.000 0.850 328 Q CB 0.223 28.956 28.738 -0.008 0.000 0.901 328 Q HN 0.135 nan 8.270 nan 0.000 0.429 329 V N 0.068 119.969 119.914 -0.022 0.000 2.307 329 V HA -0.205 3.716 4.120 -0.331 0.000 0.245 329 V C 2.257 178.319 176.094 -0.053 0.000 1.045 329 V CA 1.680 63.964 62.300 -0.026 0.000 1.024 329 V CB -0.445 31.365 31.823 -0.022 0.000 0.651 329 V HN 0.482 nan 8.190 nan 0.000 0.449 330 V N -0.101 119.771 119.914 -0.070 0.000 2.719 330 V HA -0.103 3.818 4.120 -0.331 0.000 0.252 330 V C 2.082 178.125 176.094 -0.086 0.000 1.065 330 V CA 1.972 64.206 62.300 -0.110 0.000 1.086 330 V CB -0.715 31.038 31.823 -0.117 0.000 0.700 330 V HN 0.543 nan 8.190 nan 0.000 0.467 331 N N 0.664 119.332 118.700 -0.053 0.000 2.244 331 N HA -0.177 4.365 4.740 -0.331 0.000 0.183 331 N C 1.841 177.334 175.510 -0.028 0.000 1.016 331 N CA 1.822 54.850 53.050 -0.037 0.000 0.866 331 N CB -0.354 38.118 38.487 -0.024 0.000 0.980 331 N HN 0.686 nan 8.380 nan 0.000 0.430 332 Q N 0.710 120.494 119.800 -0.026 0.000 2.167 332 Q HA 0.102 4.244 4.340 -0.331 0.000 0.202 332 Q C 1.855 177.851 176.000 -0.008 0.000 0.970 332 Q CA 0.939 56.736 55.803 -0.010 0.000 0.855 332 Q CB -0.062 28.676 28.738 -0.001 0.000 0.911 332 Q HN 0.378 nan 8.270 nan 0.000 0.438 333 I N -0.624 119.922 120.570 -0.040 0.000 2.333 333 I HA -0.212 3.760 4.170 -0.331 0.000 0.246 333 I C 1.808 177.908 176.117 -0.029 0.000 1.106 333 I CA 0.656 61.929 61.300 -0.046 0.000 1.411 333 I CB -0.110 37.755 38.000 -0.225 0.000 1.082 333 I HN 0.203 nan 8.210 nan 0.000 0.420 334 L N 0.121 121.313 121.223 -0.050 0.000 2.083 334 L HA -0.176 3.966 4.340 -0.331 0.000 0.209 334 L C 2.740 179.607 176.870 -0.004 0.000 1.083 334 L CA 1.296 56.119 54.840 -0.028 0.000 0.752 334 L CB -0.570 41.468 42.059 -0.036 0.000 0.899 334 L HN 0.188 nan 8.230 nan 0.000 0.433 335 R N -0.046 120.453 120.500 -0.002 0.000 2.062 335 R HA -0.142 3.999 4.340 -0.331 0.000 0.231 335 R C 1.934 178.245 176.300 0.019 0.000 1.136 335 R CA 1.516 57.621 56.100 0.008 0.000 0.948 335 R CB -0.459 29.845 30.300 0.006 0.000 0.845 335 R HN 0.276 nan 8.270 nan 0.000 0.430 336 D N 0.688 121.104 120.400 0.026 0.000 2.172 336 D HA -0.176 4.265 4.640 -0.331 0.000 0.196 336 D C 1.809 178.136 176.300 0.045 0.000 0.999 336 D CA 1.292 55.316 54.000 0.040 0.000 0.856 336 D CB -0.008 40.827 40.800 0.058 0.000 0.934 336 D HN 0.098 nan 8.370 nan 0.000 0.453 337 K N 0.331 120.759 120.400 0.047 0.000 2.001 337 K HA -0.028 4.094 4.320 -0.331 0.000 0.208 337 K C 2.139 178.760 176.600 0.035 0.000 1.048 337 K CA 1.119 57.435 56.287 0.049 0.000 0.932 337 K CB -0.621 31.910 32.500 0.051 0.000 0.715 337 K HN 0.209 nan 8.250 nan 0.000 0.437 338 S N 0.948 116.663 115.700 0.026 0.000 2.603 338 S HA 0.001 4.272 4.470 -0.331 0.000 0.229 338 S C 1.633 176.248 174.600 0.024 0.000 0.972 338 S CA 0.609 58.822 58.200 0.023 0.000 0.935 338 S CB 0.017 63.227 63.200 0.016 0.000 0.769 338 S HN 0.179 nan 8.310 nan 0.000 0.536 339 K N 0.691 121.106 120.400 0.026 0.000 2.031 339 K HA 0.129 4.250 4.320 -0.331 0.000 0.205 339 K C 0.517 177.134 176.600 0.029 0.000 1.049 339 K CA 0.567 56.870 56.287 0.026 0.000 0.939 339 K CB -0.239 32.276 32.500 0.026 0.000 0.717 339 K HN 0.378 nan 8.250 nan 0.000 0.438 340 I N 2.459 123.047 120.570 0.031 0.000 2.826 340 I HA -0.097 3.875 4.170 -0.331 0.000 0.295 340 I C 0.491 176.629 176.117 0.034 0.000 1.213 340 I CA 0.121 61.440 61.300 0.032 0.000 1.436 340 I CB -0.362 37.657 38.000 0.032 0.000 1.348 340 I HN 0.121 nan 8.210 nan 0.000 0.570 341 A N 9.750 132.593 122.820 0.038 0.000 2.450 341 A HA 0.481 4.603 4.320 -0.331 0.000 0.255 341 A C -1.801 175.811 177.584 0.046 0.000 1.096 341 A CA -0.968 51.098 52.037 0.048 0.000 0.778 341 A CB -0.476 18.557 19.000 0.054 0.000 1.031 341 A HN 0.604 nan 8.150 nan 0.000 0.494 342 P HA 0.359 nan 4.420 nan 0.000 0.275 342 P C -0.894 176.436 177.300 0.050 0.000 1.228 342 P CA -0.256 62.865 63.100 0.035 0.000 0.786 342 P CB 0.599 32.309 31.700 0.017 0.000 0.927 343 I N 2.065 122.658 120.570 0.039 0.000 2.337 343 I HA 0.107 4.079 4.170 -0.331 0.000 0.291 343 I C 0.258 176.392 176.117 0.030 0.000 1.046 343 I CA -0.322 61.008 61.300 0.051 0.000 1.324 343 I CB 0.765 38.791 38.000 0.043 0.000 1.409 343 I HN 0.025 nan 8.210 nan 0.000 0.494 344 V N 7.487 127.431 119.914 0.050 0.000 2.370 344 V HA 0.440 4.362 4.120 -0.331 0.000 0.279 344 V C 0.050 176.150 176.094 0.009 0.000 1.029 344 V CA -0.656 61.625 62.300 -0.031 0.000 0.870 344 V CB 1.601 33.292 31.823 -0.219 0.000 0.984 344 V HN 0.415 nan 8.190 nan 0.000 0.451 345 V N 6.491 126.387 119.914 -0.029 0.000 2.495 345 V HA 0.502 4.423 4.120 -0.331 0.000 0.298 345 V C -0.191 175.874 176.094 -0.048 0.000 1.031 345 V CA -0.481 61.807 62.300 -0.019 0.000 0.871 345 V CB 2.070 33.888 31.823 -0.008 0.000 0.988 345 V HN 0.700 nan 8.190 nan 0.000 0.432 346 I N 5.039 125.577 120.570 -0.053 0.000 2.337 346 I HA 0.421 4.393 4.170 -0.331 0.000 0.285 346 I C 0.407 176.495 176.117 -0.048 0.000 1.041 346 I CA -0.496 60.771 61.300 -0.056 0.000 1.199 346 I CB 0.996 38.961 38.000 -0.058 0.000 1.370 346 I HN 0.527 nan 8.210 nan 0.000 0.470 347 R N 4.879 125.361 120.500 -0.030 0.000 2.694 347 R HA 0.088 4.230 4.340 -0.331 0.000 0.268 347 R C 0.335 176.634 176.300 -0.002 0.000 1.061 347 R CA -0.347 55.744 56.100 -0.016 0.000 1.133 347 R CB 0.408 30.701 30.300 -0.011 0.000 1.020 347 R HN 0.527 nan 8.270 nan 0.000 0.475 348 E N 1.414 121.620 120.200 0.011 0.000 2.437 348 E HA 0.053 4.204 4.350 -0.331 0.000 0.263 348 E C 0.484 177.115 176.600 0.050 0.000 1.030 348 E CA 0.756 57.180 56.400 0.040 0.000 0.934 348 E CB 0.481 30.210 29.700 0.048 0.000 0.943 348 E HN 0.742 nan 8.360 nan 0.000 0.444 349 G N 2.501 111.361 108.800 0.099 0.000 2.213 349 G HA2 -0.272 3.489 3.960 -0.331 0.000 0.236 349 G HA3 -0.272 3.489 3.960 -0.331 0.000 0.236 349 G C 0.243 175.174 174.900 0.051 0.000 0.991 349 G CA 0.169 45.309 45.100 0.067 0.000 0.629 349 G HN 0.642 nan 8.290 nan 0.000 0.517 350 S N 0.371 116.100 115.700 0.048 0.000 2.558 350 S HA 0.496 4.767 4.470 -0.331 0.000 0.288 350 S C 0.540 175.165 174.600 0.041 0.000 1.318 350 S CA 0.193 58.407 58.200 0.024 0.000 1.056 350 S CB 1.168 64.374 63.200 0.011 0.000 0.853 350 S HN 0.565 nan 8.310 nan 0.000 0.505 351 R N 1.478 121.973 120.500 -0.009 0.000 2.460 351 R HA 0.727 4.869 4.340 -0.331 0.000 0.303 351 R C -1.265 174.957 176.300 -0.131 0.000 0.968 351 R CA -0.308 55.759 56.100 -0.055 0.000 0.889 351 R CB 1.218 31.460 30.300 -0.097 0.000 1.123 351 R HN 0.427 nan 8.270 nan 0.000 0.455 352 V N 4.290 124.086 119.914 -0.196 0.000 3.049 352 V HA 0.511 4.432 4.120 -0.331 0.000 0.309 352 V C -1.411 174.489 176.094 -0.324 0.000 1.148 352 V CA -0.756 61.440 62.300 -0.174 0.000 0.990 352 V CB 2.091 33.902 31.823 -0.020 0.000 1.039 352 V HN 0.570 nan 8.190 nan 0.000 0.430 353 F N 4.082 124.044 119.950 0.019 0.000 2.427 353 F HA 0.601 4.926 4.527 -0.337 0.000 0.346 353 F C 0.280 176.074 175.800 -0.010 0.000 1.120 353 F CA -0.603 57.395 58.000 -0.004 0.000 1.033 353 F CB 1.307 40.314 39.000 0.013 0.000 1.126 353 F HN 0.159 nan 8.300 nan 0.000 0.462 354 I N 2.571 123.202 120.570 0.101 0.000 2.315 354 I HA 0.267 4.238 4.170 -0.331 0.000 0.291 354 I C 0.015 176.170 176.117 0.063 0.000 1.006 354 I CA -0.258 61.044 61.300 0.003 0.000 1.265 354 I CB 1.332 39.149 38.000 -0.305 0.000 1.387 354 I HN 0.462 nan 8.210 nan 0.000 0.475 355 S N 8.106 123.867 115.700 0.102 0.000 2.596 355 S HA 0.533 4.804 4.470 -0.331 0.000 0.318 355 S C -2.609 172.050 174.600 0.098 0.000 1.097 355 S CA -1.639 56.612 58.200 0.085 0.000 1.080 355 S CB 1.300 64.544 63.200 0.073 0.000 0.991 355 S HN 0.194 nan 8.310 nan 0.000 0.471 356 P HA 0.266 nan 4.420 nan 0.000 0.271 356 P C 0.025 177.378 177.300 0.087 0.000 1.216 356 P CA -0.290 62.884 63.100 0.123 0.000 0.771 356 P CB 0.419 32.197 31.700 0.130 0.000 0.864 357 N N 0.351 119.098 118.700 0.078 0.000 2.412 357 N HA 0.040 4.582 4.740 -0.331 0.000 0.184 357 N C 0.047 175.578 175.510 0.035 0.000 1.101 357 N CA 0.694 53.768 53.050 0.039 0.000 0.881 357 N CB 0.164 38.656 38.487 0.008 0.000 0.969 357 N HN 0.444 nan 8.380 nan 0.000 0.459 358 T N -0.796 113.801 114.554 0.072 0.000 2.816 358 T HA 0.214 4.365 4.350 -0.331 0.000 0.299 358 T C -1.094 173.655 174.700 0.082 0.000 1.230 358 T CA -0.904 61.234 62.100 0.064 0.000 1.007 358 T CB 1.754 70.657 68.868 0.060 0.000 1.289 358 T HN -0.198 nan 8.240 nan 0.000 0.508 359 D N 1.181 121.609 120.400 0.047 0.000 2.488 359 D HA 0.266 4.707 4.640 -0.331 0.000 0.238 359 D C -0.271 176.050 176.300 0.035 0.000 1.138 359 D CA 0.423 54.448 54.000 0.042 0.000 0.873 359 D CB 0.336 41.147 40.800 0.018 0.000 1.183 359 D HN 0.363 nan 8.370 nan 0.000 0.458 360 I N 2.252 122.843 120.570 0.034 0.000 2.389 360 I HA 0.229 4.200 4.170 -0.331 0.000 0.288 360 I C -0.418 175.761 176.117 0.103 0.000 0.999 360 I CA -1.054 60.173 61.300 -0.121 0.000 1.129 360 I CB 1.164 39.038 38.000 -0.211 0.000 1.288 360 I HN 0.133 nan 8.210 nan 0.000 0.444 361 F N 7.255 127.128 119.950 -0.128 0.000 2.408 361 F HA 0.527 4.865 4.527 -0.315 0.000 0.344 361 F C -1.100 174.687 175.800 -0.021 0.000 1.112 361 F CA -0.668 57.343 58.000 0.018 0.000 1.096 361 F CB 0.692 39.679 39.000 -0.021 0.000 1.129 361 F HN 0.167 nan 8.300 nan 0.000 0.486 362 F N 7.790 127.172 119.950 -0.947 0.000 2.308 362 F HA 0.401 4.936 4.527 0.014 0.000 0.370 362 F C -2.034 173.163 175.800 -1.004 0.000 1.100 362 F CA -2.941 54.617 58.000 -0.737 0.000 1.108 362 F CB 0.271 39.023 39.000 -0.412 0.000 1.293 362 F HN 0.331 nan 8.300 nan 0.000 0.478 363 P HA 0.037 nan 4.420 nan 0.000 0.269 363 P C 0.114 177.324 177.300 -0.150 0.000 1.217 363 P CA -0.043 62.852 63.100 -0.341 0.000 0.783 363 P CB 1.044 32.701 31.700 -0.073 0.000 0.898 364 I N 2.983 123.523 120.570 -0.050 0.000 2.683 364 I HA 0.014 3.986 4.170 -0.331 0.000 0.286 364 I C -1.402 174.712 176.117 -0.005 0.000 1.175 364 I CA -1.378 59.914 61.300 -0.013 0.000 1.429 364 I CB -0.690 37.322 38.000 0.020 0.000 1.371 364 I HN 0.231 nan 8.210 nan 0.000 0.569 365 P HA 0.092 nan 4.420 nan 0.000 0.267 365 P C -0.778 176.529 177.300 0.012 0.000 1.205 365 P CA -0.255 62.848 63.100 0.006 0.000 0.765 365 P CB 0.616 32.324 31.700 0.013 0.000 0.828 366 R N 2.493 123.001 120.500 0.013 0.000 2.437 366 R HA 0.205 4.347 4.340 -0.331 0.000 0.310 366 R C -0.269 176.040 176.300 0.015 0.000 0.955 366 R CA -0.409 55.700 56.100 0.016 0.000 0.851 366 R CB 0.406 30.717 30.300 0.018 0.000 1.161 366 R HN 0.404 nan 8.270 nan 0.000 0.446 367 E N 3.356 123.566 120.200 0.016 0.000 2.210 367 E HA -0.324 3.828 4.350 -0.331 0.000 0.201 367 E C -0.724 175.887 176.600 0.017 0.000 1.339 367 E CA 0.898 57.307 56.400 0.015 0.000 0.699 367 E CB -1.142 28.567 29.700 0.014 0.000 1.126 367 E HN 0.927 nan 8.360 nan 0.000 0.355 368 N N -0.627 118.084 118.700 0.019 0.000 2.714 368 N HA -0.230 4.312 4.740 -0.331 0.000 0.250 368 N C -0.544 174.978 175.510 0.021 0.000 1.117 368 N CA 1.857 54.920 53.050 0.023 0.000 0.719 368 N CB -0.398 38.103 38.487 0.023 0.000 1.081 368 N HN 0.670 nan 8.380 nan 0.000 0.557 369 E N -0.420 119.790 120.200 0.017 0.000 2.256 369 E HA 0.592 4.744 4.350 -0.331 0.000 0.268 369 E C -1.382 175.218 176.600 0.001 0.000 0.877 369 E CA -0.788 55.620 56.400 0.012 0.000 0.757 369 E CB 1.669 31.377 29.700 0.014 0.000 1.183 369 E HN -0.012 nan 8.360 nan 0.000 0.418 370 V N 5.768 125.674 119.914 -0.013 0.000 2.443 370 V HA 0.386 4.307 4.120 -0.331 0.000 0.293 370 V C -0.304 175.740 176.094 -0.084 0.000 1.021 370 V CA -0.608 61.661 62.300 -0.052 0.000 0.848 370 V CB 1.426 33.216 31.823 -0.055 0.000 0.998 370 V HN 0.672 nan 8.190 nan 0.000 0.424 371 I N 4.765 125.290 120.570 -0.076 0.000 2.291 371 I HA 0.503 4.475 4.170 -0.331 0.000 0.290 371 I C 0.929 176.960 176.117 -0.143 0.000 1.050 371 I CA -0.129 61.133 61.300 -0.063 0.000 1.245 371 I CB 1.230 39.230 38.000 0.002 0.000 1.405 371 I HN 0.699 nan 8.210 nan 0.000 0.478 372 A N 6.274 128.935 122.820 -0.266 0.000 2.445 372 A HA 0.315 4.436 4.320 -0.331 0.000 0.242 372 A C 0.011 177.384 177.584 -0.352 0.000 1.075 372 A CA -0.116 51.600 52.037 -0.534 0.000 0.777 372 A CB 0.264 18.737 19.000 -0.878 0.000 1.013 372 A HN 0.731 nan 8.150 nan 0.000 0.493 373 E N 0.227 120.215 120.200 -0.354 0.000 2.171 373 E HA 0.458 4.610 4.350 -0.331 0.000 0.271 373 E C -1.710 174.693 176.600 -0.329 0.000 0.916 373 E CA -0.135 56.200 56.400 -0.108 0.000 0.774 373 E CB 1.425 31.218 29.700 0.156 0.000 1.128 373 E HN 0.508 nan 8.360 nan 0.000 0.403 374 F N 3.279 123.180 119.950 -0.081 0.000 2.308 374 F HA 0.186 4.518 4.527 -0.326 0.000 0.370 374 F C -0.114 175.575 175.800 -0.184 0.000 1.100 374 F CA -0.934 56.892 58.000 -0.290 0.000 1.108 374 F CB 0.604 39.112 39.000 -0.818 0.000 1.293 374 F HN 0.239 nan 8.300 nan 0.000 0.478 375 L N 4.112 125.363 121.223 0.047 0.000 2.400 375 L HA 0.209 4.351 4.340 -0.331 0.000 0.262 375 L C 0.539 177.438 176.870 0.049 0.000 1.309 375 L CA -0.005 54.869 54.840 0.058 0.000 1.186 375 L CB -1.821 40.255 42.059 0.028 0.000 1.375 375 L HN 0.675 nan 8.230 nan 0.000 0.433 376 K N 0.000 120.443 120.400 0.072 0.000 2.780 376 K HA 0.000 4.121 4.320 -0.331 0.000 0.191 376 K CA 0.000 56.324 56.287 0.062 0.000 0.838 376 K CB 0.000 32.518 32.500 0.030 0.000 1.064 376 K HN 0.000 nan 8.250 nan 0.000 0.543