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 3h16_1_C DATA FIRST_RESID 165 DATA SEQUENCE PHDIFISHAW EDKADFVEAL AHTLRAAGAE VWYDDFSLRP GDSLRRSIDK DATA SEQUENCE GLGSSRFGIV VLSTHFFKKE WPQKELDGLF XXXXXXXSRI LPIWHKVSKD DATA SEQUENCE EVASFSPTMA DKLAFNTSTK SVDEIVADLM AIIR 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 165 P HA 0.000 nan 4.420 nan 0.000 0.216 165 P C 0.000 177.026 177.300 -0.456 0.000 1.155 165 P CA 0.000 62.952 63.100 -0.247 0.000 0.800 165 P CB 0.000 31.638 31.700 -0.103 0.000 0.726 166 H N 0.189 119.205 119.070 -0.090 0.000 2.894 166 H HA 0.275 4.830 4.556 -0.000 0.000 0.367 166 H C -0.147 175.226 175.328 0.075 0.000 1.144 166 H CA -0.416 55.585 56.048 -0.078 0.000 1.180 166 H CB 2.912 32.577 29.762 -0.161 0.000 1.758 166 H HN 0.096 nan 8.280 nan 0.000 0.541 167 D N 1.912 122.457 120.400 0.242 0.000 2.107 167 D HA 0.073 4.713 4.640 -0.000 0.000 0.204 167 D C 0.665 177.169 176.300 0.340 0.000 0.978 167 D CA 1.230 55.379 54.000 0.249 0.000 0.852 167 D CB 0.941 41.857 40.800 0.194 0.000 1.008 167 D HN 0.387 nan 8.370 nan 0.000 0.458 168 I N 0.160 120.929 120.570 0.332 0.000 2.689 168 I HA 0.297 4.467 4.170 -0.000 0.000 0.299 168 I C -0.969 175.405 176.117 0.428 0.000 1.059 168 I CA -1.166 60.315 61.300 0.301 0.000 1.055 168 I CB 2.270 40.353 38.000 0.138 0.000 1.243 168 I HN -0.168 nan 8.210 nan 0.000 0.425 169 F N 4.583 124.630 119.950 0.161 0.000 2.540 169 F HA 0.757 5.284 4.527 0.000 0.000 0.317 169 F C -1.185 174.555 175.800 -0.101 0.000 1.104 169 F CA -1.069 56.921 58.000 -0.016 0.000 0.913 169 F CB 0.952 39.642 39.000 -0.517 0.000 1.170 169 F HN 0.144 nan 8.300 nan 0.000 0.450 170 I N 3.350 123.935 120.570 0.025 0.000 2.306 170 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 170 I C 0.103 176.359 176.117 0.232 0.000 1.036 170 I CA -0.603 60.692 61.300 -0.009 0.000 1.221 170 I CB 1.302 39.328 38.000 0.044 0.000 1.385 170 I HN 0.766 nan 8.210 nan 0.000 0.472 171 S N 7.505 123.212 115.700 0.012 0.000 2.499 171 S HA 0.356 4.826 4.470 -0.000 0.000 0.275 171 S C -0.506 174.272 174.600 0.298 0.000 1.257 171 S CA -0.238 58.077 58.200 0.192 0.000 1.050 171 S CB -0.082 63.160 63.200 0.070 0.000 0.937 171 S HN 0.753 nan 8.310 nan 0.000 0.490 172 H N 0.902 120.116 119.070 0.241 0.000 3.003 172 H HA 0.564 5.120 4.556 -0.001 0.000 0.327 172 H C -1.024 174.481 175.328 0.296 0.000 1.353 172 H CA -0.866 55.338 56.048 0.260 0.000 1.142 172 H CB 0.818 30.688 29.762 0.181 0.000 1.864 172 H HN 0.624 nan 8.280 nan 0.000 0.529 173 A N 1.859 124.832 122.820 0.255 0.000 2.401 173 A HA 0.187 4.507 4.320 -0.000 0.000 0.259 173 A C 1.420 179.057 177.584 0.088 0.000 1.103 173 A CA -0.272 51.838 52.037 0.122 0.000 0.789 173 A CB -0.217 18.832 19.000 0.081 0.000 1.035 173 A HN 0.840 nan 8.150 nan 0.000 0.491 174 W N 2.339 123.657 121.300 0.030 0.000 2.331 174 W HA -0.232 4.428 4.660 0.001 0.000 0.291 174 W C 0.483 177.061 176.519 0.097 0.000 1.214 174 W CA 1.611 59.000 57.345 0.074 0.000 1.228 174 W CB -0.815 28.657 29.460 0.020 0.000 1.135 174 W HN 0.824 nan 8.180 nan 0.000 0.537 175 E N 0.719 120.330 120.200 -0.981 0.000 2.265 175 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 175 E C 1.366 177.765 176.600 -0.335 0.000 0.996 175 E CA 1.701 57.498 56.400 -1.006 0.000 0.832 175 E CB -0.345 28.414 29.700 -1.568 0.000 0.756 175 E HN 0.246 nan 8.360 nan 0.000 0.491 176 D N -0.193 120.171 120.400 -0.059 0.000 2.349 176 D HA -0.026 4.614 4.640 -0.000 0.000 0.214 176 D C 1.396 177.769 176.300 0.122 0.000 1.063 176 D CA 0.150 54.206 54.000 0.094 0.000 0.847 176 D CB 0.198 41.085 40.800 0.145 0.000 0.933 176 D HN 0.132 nan 8.370 nan 0.000 0.513 177 K N 1.587 122.091 120.400 0.173 0.000 1.985 177 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 177 K C 2.015 178.631 176.600 0.028 0.000 1.047 177 K CA 1.384 57.716 56.287 0.075 0.000 0.932 177 K CB 0.024 32.716 32.500 0.319 0.000 0.716 177 K HN -0.032 nan 8.250 nan 0.000 0.439 178 A N 1.911 124.785 122.820 0.090 0.000 1.865 178 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 178 A C 1.470 179.077 177.584 0.038 0.000 1.191 178 A CA 2.210 54.287 52.037 0.067 0.000 0.623 178 A CB -0.753 18.300 19.000 0.088 0.000 0.826 178 A HN 0.757 nan 8.150 nan 0.000 0.444 179 D N -3.815 116.623 120.400 0.063 0.000 2.325 179 D HA 0.290 4.930 4.640 -0.000 0.000 0.225 179 D C 0.451 176.842 176.300 0.152 0.000 1.096 179 D CA 0.135 54.188 54.000 0.089 0.000 0.844 179 D CB 0.170 41.034 40.800 0.107 0.000 0.925 179 D HN 0.412 nan 8.370 nan 0.000 0.513 180 F N -0.693 119.191 119.950 -0.110 0.000 1.746 180 F HA 0.074 4.601 4.527 -0.000 0.000 0.248 180 F C 1.505 177.145 175.800 -0.266 0.000 1.206 180 F CA 0.342 58.226 58.000 -0.194 0.000 1.313 180 F CB -0.158 38.670 39.000 -0.286 0.000 1.848 180 F HN -0.151 nan 8.300 nan 0.000 0.333 181 V N 1.196 120.926 119.914 -0.306 0.000 2.515 181 V HA -0.151 3.968 4.120 -0.000 0.000 0.250 181 V C 1.904 177.575 176.094 -0.707 0.000 1.058 181 V CA 2.810 64.757 62.300 -0.588 0.000 1.064 181 V CB -0.511 30.903 31.823 -0.681 0.000 0.675 181 V HN 0.620 nan 8.190 nan 0.000 0.461 182 E N 0.377 120.266 120.200 -0.518 0.000 2.058 182 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 182 E C 2.206 178.646 176.600 -0.266 0.000 0.997 182 E CA 1.651 57.823 56.400 -0.379 0.000 0.801 182 E CB -0.431 29.198 29.700 -0.118 0.000 0.746 182 E HN 0.735 nan 8.360 nan 0.000 0.450 183 A N 0.883 123.545 122.820 -0.264 0.000 1.930 183 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 183 A C 2.102 179.534 177.584 -0.253 0.000 1.175 183 A CA 1.158 53.079 52.037 -0.193 0.000 0.627 183 A CB -0.559 18.325 19.000 -0.193 0.000 0.815 183 A HN 0.384 nan 8.150 nan 0.000 0.443 184 L N -0.144 120.790 121.223 -0.481 0.000 2.017 184 L HA -0.031 4.308 4.340 -0.000 0.000 0.208 184 L C 2.618 179.313 176.870 -0.290 0.000 1.073 184 L CA 2.243 56.797 54.840 -0.477 0.000 0.745 184 L CB -0.890 40.751 42.059 -0.697 0.000 0.894 184 L HN 0.318 nan 8.230 nan 0.000 0.432 185 A N -1.470 121.182 122.820 -0.281 0.000 1.972 185 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 185 A C 2.276 179.857 177.584 -0.004 0.000 1.169 185 A CA 1.734 53.705 52.037 -0.110 0.000 0.635 185 A CB -1.035 17.917 19.000 -0.080 0.000 0.810 185 A HN 0.747 nan 8.150 nan 0.000 0.446 186 H N -0.162 118.852 119.070 -0.094 0.000 2.357 186 H HA -0.051 4.505 4.556 -0.001 0.000 0.301 186 H C 1.975 177.266 175.328 -0.061 0.000 1.082 186 H CA 2.246 58.265 56.048 -0.048 0.000 1.342 186 H CB -0.366 29.364 29.762 -0.054 0.000 1.389 186 H HN 0.349 nan 8.280 nan 0.000 0.511 187 T N 0.624 115.040 114.554 -0.231 0.000 2.904 187 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 187 T C 2.191 176.765 174.700 -0.210 0.000 1.059 187 T CA 1.093 63.037 62.100 -0.259 0.000 1.137 187 T CB -0.145 68.616 68.868 -0.179 0.000 0.879 187 T HN 0.221 nan 8.240 nan 0.000 0.467 188 L N 0.299 121.424 121.223 -0.164 0.000 2.072 188 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 188 L C 2.844 179.660 176.870 -0.089 0.000 1.079 188 L CA 1.244 56.013 54.840 -0.118 0.000 0.752 188 L CB -0.319 41.688 42.059 -0.087 0.000 0.906 188 L HN 0.107 nan 8.230 nan 0.000 0.436 189 R N -0.223 120.230 120.500 -0.078 0.000 2.120 189 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 189 R C 2.271 178.517 176.300 -0.091 0.000 1.123 189 R CA 1.183 57.256 56.100 -0.044 0.000 0.975 189 R CB -0.397 29.909 30.300 0.011 0.000 0.866 189 R HN 0.327 nan 8.270 nan 0.000 0.446 190 A N 0.804 123.512 122.820 -0.187 0.000 2.066 190 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 190 A C 2.024 179.538 177.584 -0.116 0.000 1.157 190 A CA 1.272 53.200 52.037 -0.181 0.000 0.670 190 A CB -0.145 18.678 19.000 -0.296 0.000 0.804 190 A HN 0.343 nan 8.150 nan 0.000 0.453 191 A N -1.169 121.586 122.820 -0.108 0.000 2.251 191 A HA 0.451 4.771 4.320 -0.000 0.000 0.209 191 A C 1.363 178.914 177.584 -0.054 0.000 1.187 191 A CA 0.803 52.792 52.037 -0.080 0.000 0.823 191 A CB -0.943 18.003 19.000 -0.090 0.000 0.846 191 A HN 1.864 nan 8.150 nan 0.000 0.486 192 G N -1.162 107.611 108.800 -0.046 0.000 2.546 192 G HA2 0.329 4.289 3.960 -0.000 0.000 0.285 192 G HA3 0.329 4.289 3.960 -0.000 0.000 0.285 192 G C -0.147 174.747 174.900 -0.010 0.000 1.105 192 G CA 0.134 45.219 45.100 -0.024 0.000 1.189 192 G HN 1.776 nan 8.290 nan 0.000 0.534 193 A N 0.681 123.502 122.820 0.002 0.000 2.459 193 A HA 0.786 5.106 4.320 -0.000 0.000 0.296 193 A C -0.173 177.448 177.584 0.063 0.000 1.039 193 A CA -0.227 51.828 52.037 0.030 0.000 0.698 193 A CB 1.372 20.384 19.000 0.019 0.000 1.261 193 A HN 0.706 nan 8.150 nan 0.000 0.405 194 E N 1.457 121.707 120.200 0.083 0.000 2.257 194 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 194 E C -1.075 175.652 176.600 0.212 0.000 1.049 194 E CA -0.016 56.455 56.400 0.119 0.000 0.876 194 E CB 0.670 30.410 29.700 0.067 0.000 1.035 194 E HN 0.443 nan 8.360 nan 0.000 0.419 195 V N 5.813 125.881 119.914 0.257 0.000 2.808 195 V HA 0.501 4.620 4.120 -0.000 0.000 0.308 195 V C -0.889 175.503 176.094 0.498 0.000 1.099 195 V CA -0.949 61.568 62.300 0.362 0.000 0.920 195 V CB 1.400 33.380 31.823 0.263 0.000 1.014 195 V HN 0.670 nan 8.190 nan 0.000 0.425 196 W N 4.573 126.005 121.300 0.220 0.000 3.083 196 W HA 0.760 5.420 4.660 -0.000 0.000 0.333 196 W C -1.038 175.714 176.519 0.389 0.000 1.217 196 W CA -1.838 55.603 57.345 0.161 0.000 1.170 196 W CB 0.850 30.277 29.460 -0.055 0.000 1.437 196 W HN 0.727 nan 8.180 nan 0.000 0.557 197 Y N -2.444 118.031 120.300 0.292 0.000 2.730 197 Y HA 0.224 4.774 4.550 0.000 0.000 0.298 197 Y C 1.219 177.253 175.900 0.224 0.000 0.948 197 Y CA 0.130 58.430 58.100 0.332 0.000 1.127 197 Y CB -0.495 38.109 38.460 0.241 0.000 1.437 197 Y HN 0.265 nan 8.280 nan 0.000 0.589 198 D N 1.820 121.930 120.400 -0.483 0.000 2.190 198 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 198 D C 0.845 177.002 176.300 -0.239 0.000 0.992 198 D CA 1.911 55.755 54.000 -0.261 0.000 0.854 198 D CB -0.059 40.567 40.800 -0.290 0.000 0.936 198 D HN 0.474 nan 8.370 nan 0.000 0.462 199 D N -1.144 118.914 120.400 -0.570 0.000 2.328 199 D HA -0.016 4.624 4.640 -0.000 0.000 0.226 199 D C 0.180 175.866 176.300 -1.022 0.000 1.066 199 D CA 0.118 53.608 54.000 -0.851 0.000 0.861 199 D CB 0.031 40.114 40.800 -1.195 0.000 0.912 199 D HN 0.260 nan 8.370 nan 0.000 0.521 200 F N 0.053 119.957 119.950 -0.077 0.000 2.835 200 F HA 0.220 4.747 4.527 -0.000 0.000 0.342 200 F C 0.530 176.261 175.800 -0.116 0.000 1.202 200 F CA -0.559 57.426 58.000 -0.025 0.000 1.240 200 F CB 0.258 39.320 39.000 0.104 0.000 1.005 200 F HN -0.361 nan 8.300 nan 0.000 0.507 201 S N 2.324 118.001 115.700 -0.039 0.000 2.400 201 S HA 0.465 4.935 4.470 -0.000 0.000 0.295 201 S C 0.059 174.652 174.600 -0.012 0.000 1.113 201 S CA -0.378 57.710 58.200 -0.187 0.000 1.064 201 S CB 0.176 63.434 63.200 0.097 0.000 0.990 201 S HN 0.181 nan 8.310 nan 0.000 0.502 202 L N 4.643 125.877 121.223 0.019 0.000 2.349 202 L HA 0.487 4.826 4.340 -0.000 0.000 0.275 202 L C 0.778 177.831 176.870 0.304 0.000 1.115 202 L CA -0.176 54.779 54.840 0.191 0.000 0.820 202 L CB 0.534 42.761 42.059 0.281 0.000 1.135 202 L HN 0.414 nan 8.230 nan 0.000 0.445 203 R N 3.262 123.895 120.500 0.221 0.000 2.854 203 R HA 0.479 4.819 4.340 -0.000 0.000 0.271 203 R C -2.522 173.808 176.300 0.050 0.000 0.994 203 R CA -1.934 54.267 56.100 0.168 0.000 0.945 203 R CB 1.899 32.160 30.300 -0.064 0.000 1.194 203 R HN 0.361 nan 8.270 nan 0.000 0.476 204 P HA -0.082 nan 4.420 nan 0.000 0.265 204 P C 0.402 177.649 177.300 -0.087 0.000 1.193 204 P CA 0.969 63.987 63.100 -0.137 0.000 0.765 204 P CB 0.865 32.505 31.700 -0.101 0.000 0.823 205 G N 2.413 111.154 108.800 -0.098 0.000 2.349 205 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.213 205 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.213 205 G C 0.128 175.046 174.900 0.030 0.000 1.044 205 G CA -0.114 44.966 45.100 -0.033 0.000 0.633 205 G HN 0.537 nan 8.290 nan 0.000 0.506 206 D N 0.689 121.133 120.400 0.074 0.000 2.335 206 D HA 0.434 5.074 4.640 -0.000 0.000 0.236 206 D C 0.500 176.957 176.300 0.261 0.000 1.297 206 D CA 1.160 55.251 54.000 0.151 0.000 0.906 206 D CB 1.158 42.078 40.800 0.200 0.000 1.164 206 D HN 0.327 nan 8.370 nan 0.000 0.469 207 S N 0.371 116.197 115.700 0.211 0.000 2.474 207 S HA 0.191 4.660 4.470 -0.000 0.000 0.321 207 S C 0.693 175.355 174.600 0.103 0.000 1.080 207 S CA -0.820 57.501 58.200 0.201 0.000 1.106 207 S CB 0.802 64.067 63.200 0.108 0.000 0.984 207 S HN 0.361 nan 8.310 nan 0.000 0.464 208 L N 6.238 127.454 121.223 -0.011 0.000 2.056 208 L HA 0.168 4.508 4.340 -0.000 0.000 0.207 208 L C 2.475 179.273 176.870 -0.120 0.000 1.078 208 L CA 1.762 56.380 54.840 -0.371 0.000 0.749 208 L CB -0.675 40.865 42.059 -0.865 0.000 0.901 208 L HN 0.850 nan 8.230 nan 0.000 0.433 209 R N -0.790 119.693 120.500 -0.028 0.000 2.094 209 R HA -0.241 4.099 4.340 -0.000 0.000 0.239 209 R C 2.418 178.731 176.300 0.021 0.000 1.137 209 R CA 1.922 58.029 56.100 0.012 0.000 0.943 209 R CB -0.154 30.169 30.300 0.038 0.000 0.850 209 R HN 0.226 nan 8.270 nan 0.000 0.433 210 R N 0.134 120.652 120.500 0.029 0.000 2.088 210 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 210 R C 2.498 178.815 176.300 0.030 0.000 1.136 210 R CA 1.967 58.085 56.100 0.029 0.000 0.926 210 R CB -0.910 29.410 30.300 0.033 0.000 0.837 210 R HN 0.237 nan 8.270 nan 0.000 0.429 211 S N 0.215 115.942 115.700 0.045 0.000 2.393 211 S HA -0.219 4.251 4.470 -0.000 0.000 0.235 211 S C 1.941 176.576 174.600 0.059 0.000 1.061 211 S CA 1.826 60.086 58.200 0.101 0.000 1.129 211 S CB -0.382 62.896 63.200 0.130 0.000 1.011 211 S HN 0.253 nan 8.310 nan 0.000 0.436 212 I N 1.771 122.372 120.570 0.052 0.000 2.194 212 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 212 I C 2.107 178.212 176.117 -0.019 0.000 1.093 212 I CA 1.929 63.275 61.300 0.078 0.000 1.355 212 I CB -1.848 36.221 38.000 0.115 0.000 1.046 212 I HN 0.367 nan 8.210 nan 0.000 0.413 213 D N 0.652 121.049 120.400 -0.005 0.000 2.117 213 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 213 D C 2.228 178.496 176.300 -0.053 0.000 0.982 213 D CA 1.123 55.117 54.000 -0.011 0.000 0.828 213 D CB -0.196 40.612 40.800 0.012 0.000 0.967 213 D HN 0.308 nan 8.370 nan 0.000 0.464 214 K N 0.508 120.878 120.400 -0.049 0.000 2.032 214 K HA -0.134 4.185 4.320 -0.000 0.000 0.209 214 K C 2.132 178.666 176.600 -0.110 0.000 1.048 214 K CA 1.750 58.020 56.287 -0.028 0.000 0.927 214 K CB -0.442 32.074 32.500 0.026 0.000 0.712 214 K HN 0.188 nan 8.250 nan 0.000 0.441 215 G N 1.240 109.767 108.800 -0.454 0.000 2.402 215 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 215 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 215 G C 1.500 175.969 174.900 -0.718 0.000 1.162 215 G CA 0.555 44.938 45.100 -1.194 0.000 0.777 215 G HN 0.250 nan 8.290 nan 0.000 0.539 216 L N 0.933 121.915 121.223 -0.401 0.000 2.362 216 L HA 0.063 4.403 4.340 -0.000 0.000 0.219 216 L C 2.898 179.765 176.870 -0.004 0.000 1.134 216 L CA 0.616 55.439 54.840 -0.027 0.000 0.807 216 L CB -0.139 41.952 42.059 0.054 0.000 0.927 216 L HN 0.329 nan 8.230 nan 0.000 0.447 217 G N -1.236 107.552 108.800 -0.020 0.000 2.623 217 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 217 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 217 G C 1.304 176.250 174.900 0.077 0.000 1.138 217 G CA 0.826 45.943 45.100 0.029 0.000 0.794 217 G HN 0.483 nan 8.290 nan 0.000 0.535 218 S N -1.294 114.489 115.700 0.139 0.000 2.847 218 S HA 0.479 4.949 4.470 -0.000 0.000 0.254 218 S C 0.193 174.977 174.600 0.307 0.000 1.039 218 S CA -0.306 58.035 58.200 0.234 0.000 1.113 218 S CB 0.787 64.216 63.200 0.382 0.000 1.092 218 S HN 0.030 nan 8.310 nan 0.000 0.620 219 S N 0.857 116.710 115.700 0.255 0.000 2.549 219 S HA 0.508 4.978 4.470 -0.000 0.000 0.280 219 S C 0.428 175.132 174.600 0.174 0.000 1.109 219 S CA -1.014 57.386 58.200 0.333 0.000 0.905 219 S CB 2.111 65.663 63.200 0.585 0.000 1.081 219 S HN 0.234 nan 8.310 nan 0.000 0.477 220 R N 0.241 120.801 120.500 0.099 0.000 2.075 220 R HA 0.122 4.461 4.340 -0.000 0.000 0.232 220 R C -0.411 175.622 176.300 -0.444 0.000 1.126 220 R CA 1.457 57.437 56.100 -0.200 0.000 0.963 220 R CB 0.025 30.210 30.300 -0.192 0.000 0.858 220 R HN 0.499 nan 8.270 nan 0.000 0.435 221 F N -1.755 118.295 119.950 0.167 0.000 2.640 221 F HA 0.593 5.120 4.527 0.000 0.000 0.324 221 F C 0.358 176.185 175.800 0.045 0.000 1.077 221 F CA -1.087 56.972 58.000 0.098 0.000 0.965 221 F CB 1.885 40.901 39.000 0.025 0.000 1.351 221 F HN -0.120 nan 8.300 nan 0.000 0.487 222 G N 0.842 109.660 108.800 0.031 0.000 2.638 222 G HA2 0.712 4.672 3.960 -0.000 0.000 0.302 222 G HA3 0.712 4.672 3.960 -0.000 0.000 0.302 222 G C -1.803 172.790 174.900 -0.512 0.000 1.365 222 G CA -0.588 44.045 45.100 -0.779 0.000 0.987 222 G HN 0.520 nan 8.290 nan 0.000 0.495 223 I N 1.068 121.272 120.570 -0.609 0.000 2.441 223 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 223 I C -0.490 175.463 176.117 -0.273 0.000 0.994 223 I CA -1.085 60.033 61.300 -0.304 0.000 1.144 223 I CB 2.365 40.243 38.000 -0.205 0.000 1.314 223 I HN 0.074 nan 8.210 nan 0.000 0.445 224 V N 6.700 126.517 119.914 -0.162 0.000 2.409 224 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 224 V C -0.089 175.907 176.094 -0.163 0.000 1.020 224 V CA -0.755 61.450 62.300 -0.158 0.000 0.848 224 V CB 1.719 33.450 31.823 -0.153 0.000 0.990 224 V HN 0.383 nan 8.190 nan 0.000 0.430 225 V N 6.661 126.490 119.914 -0.142 0.000 2.339 225 V HA 0.283 4.403 4.120 -0.000 0.000 0.261 225 V C 0.186 176.063 176.094 -0.362 0.000 1.058 225 V CA -0.248 61.976 62.300 -0.127 0.000 0.897 225 V CB 0.611 32.441 31.823 0.012 0.000 1.052 225 V HN 0.645 nan 8.190 nan 0.000 0.480 226 L N 6.132 127.116 121.223 -0.398 0.000 2.334 226 L HA 0.398 4.738 4.340 -0.000 0.000 0.286 226 L C 0.663 177.324 176.870 -0.348 0.000 1.108 226 L CA 0.364 54.823 54.840 -0.636 0.000 0.875 226 L CB 0.293 42.063 42.059 -0.481 0.000 1.246 226 L HN 0.839 nan 8.230 nan 0.000 0.439 227 S N -0.133 115.388 115.700 -0.297 0.000 2.709 227 S HA 0.422 4.892 4.470 -0.000 0.000 0.302 227 S C 0.840 175.402 174.600 -0.063 0.000 1.127 227 S CA -0.615 57.519 58.200 -0.110 0.000 0.905 227 S CB 1.654 64.838 63.200 -0.027 0.000 1.151 227 S HN 0.374 nan 8.310 nan 0.000 0.510 228 T N 1.412 115.916 114.554 -0.082 0.000 2.635 228 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 228 T C 1.502 176.142 174.700 -0.100 0.000 1.040 228 T CA 2.063 64.108 62.100 -0.093 0.000 1.156 228 T CB -0.860 67.856 68.868 -0.254 0.000 0.863 228 T HN 0.663 nan 8.240 nan 0.000 0.430 229 H N -0.298 118.749 119.070 -0.039 0.000 2.422 229 H HA -0.054 4.502 4.556 0.000 0.000 0.298 229 H C 2.090 177.374 175.328 -0.073 0.000 1.098 229 H CA 1.241 57.237 56.048 -0.086 0.000 1.315 229 H CB -0.725 28.946 29.762 -0.151 0.000 1.382 229 H HN 0.397 nan 8.280 nan 0.000 0.523 230 F N 0.894 120.777 119.950 -0.111 0.000 2.102 230 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 230 F C 1.900 177.583 175.800 -0.196 0.000 1.105 230 F CA 1.141 59.041 58.000 -0.166 0.000 1.239 230 F CB -0.480 38.264 39.000 -0.426 0.000 0.991 230 F HN -0.088 nan 8.300 nan 0.000 0.474 231 F N 0.702 120.648 119.950 -0.007 0.000 2.502 231 F HA 0.026 4.552 4.527 -0.000 0.000 0.298 231 F C 1.994 177.540 175.800 -0.423 0.000 1.111 231 F CA 0.841 58.537 58.000 -0.508 0.000 1.445 231 F CB -0.852 37.321 39.000 -1.378 0.000 1.081 231 F HN -0.088 nan 8.300 nan 0.000 0.558 232 K N -0.011 120.345 120.400 -0.073 0.000 2.487 232 K HA -0.025 4.295 4.320 -0.000 0.000 0.192 232 K C 1.607 178.124 176.600 -0.139 0.000 1.027 232 K CA 0.186 56.464 56.287 -0.014 0.000 1.054 232 K CB 0.105 32.626 32.500 0.034 0.000 0.824 232 K HN 0.037 nan 8.250 nan 0.000 0.510 233 K N 0.865 121.051 120.400 -0.356 0.000 2.365 233 K HA -0.017 4.303 4.320 -0.000 0.000 0.197 233 K C -0.303 175.814 176.600 -0.804 0.000 1.042 233 K CA 0.445 56.320 56.287 -0.688 0.000 0.987 233 K CB 0.159 31.970 32.500 -1.147 0.000 0.779 233 K HN 0.186 nan 8.250 nan 0.000 0.484 234 E N 0.223 120.110 120.200 -0.521 0.000 2.414 234 E HA -0.193 4.157 4.350 -0.000 0.000 0.173 234 E C -1.207 175.197 176.600 -0.327 0.000 1.551 234 E CA 0.137 56.397 56.400 -0.233 0.000 0.661 234 E CB -1.540 28.085 29.700 -0.124 0.000 1.108 234 E HN 0.222 nan 8.360 nan 0.000 0.365 235 W N 2.173 123.502 121.300 0.049 0.000 2.303 235 W HA 0.349 5.008 4.660 -0.001 0.000 0.334 235 W C -1.505 175.061 176.519 0.079 0.000 1.197 235 W CA -2.030 55.332 57.345 0.028 0.000 1.262 235 W CB 0.089 29.550 29.460 0.001 0.000 1.153 235 W HN 0.126 nan 8.180 nan 0.000 0.596 236 P HA -0.082 nan 4.420 nan 0.000 0.271 236 P C 0.268 177.686 177.300 0.196 0.000 1.226 236 P CA 0.255 63.468 63.100 0.190 0.000 0.765 236 P CB 1.301 33.090 31.700 0.149 0.000 0.835 237 Q N 3.124 123.019 119.800 0.158 0.000 2.173 237 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 237 Q C 1.265 177.323 176.000 0.098 0.000 0.989 237 Q CA 2.213 58.099 55.803 0.138 0.000 0.872 237 Q CB -0.066 28.729 28.738 0.095 0.000 0.909 237 Q HN 0.336 nan 8.270 nan 0.000 0.420 238 K N 0.679 121.127 120.400 0.080 0.000 2.032 238 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 238 K C 1.876 178.509 176.600 0.054 0.000 1.048 238 K CA 1.846 58.167 56.287 0.057 0.000 0.927 238 K CB -0.398 32.134 32.500 0.054 0.000 0.712 238 K HN 0.310 nan 8.250 nan 0.000 0.441 239 E N 0.628 120.875 120.200 0.079 0.000 2.085 239 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 239 E C 1.768 178.391 176.600 0.038 0.000 0.994 239 E CA 0.971 57.410 56.400 0.066 0.000 0.801 239 E CB -0.041 29.720 29.700 0.102 0.000 0.743 239 E HN 0.193 nan 8.360 nan 0.000 0.453 240 L N 0.857 122.128 121.223 0.081 0.000 1.925 240 L HA -0.238 4.101 4.340 -0.000 0.000 0.215 240 L C 2.324 179.128 176.870 -0.109 0.000 1.082 240 L CA 1.865 56.738 54.840 0.055 0.000 0.764 240 L CB -0.784 41.394 42.059 0.198 0.000 0.887 240 L HN 0.281 nan 8.230 nan 0.000 0.432 241 D N -0.495 119.860 120.400 -0.074 0.000 2.311 241 D HA -0.140 4.499 4.640 -0.000 0.000 0.212 241 D C 1.633 177.850 176.300 -0.138 0.000 0.972 241 D CA 1.072 54.985 54.000 -0.146 0.000 0.887 241 D CB -0.556 40.216 40.800 -0.046 0.000 0.915 241 D HN 0.329 nan 8.370 nan 0.000 0.497 242 G N -0.287 108.472 108.800 -0.069 0.000 3.233 242 G HA2 0.104 4.064 3.960 -0.000 0.000 0.227 242 G HA3 0.104 4.064 3.960 -0.000 0.000 0.227 242 G C 0.997 175.896 174.900 -0.002 0.000 1.175 242 G CA -0.280 44.810 45.100 -0.016 0.000 0.781 242 G HN 0.232 nan 8.290 nan 0.000 0.542 243 L N -0.198 120.970 121.223 -0.092 0.000 2.418 243 L HA 0.484 4.824 4.340 -0.000 0.000 0.218 243 L C 0.523 177.626 176.870 0.389 0.000 1.125 243 L CA 0.379 55.243 54.840 0.039 0.000 0.835 243 L CB -0.262 41.759 42.059 -0.064 0.000 0.953 243 L HN 0.167 nan 8.230 nan 0.000 0.454 253 R N -0.239 120.366 120.500 0.174 0.000 2.437 253 R HA 0.483 4.823 4.340 -0.000 0.000 0.257 253 R C -0.573 175.878 176.300 0.252 0.000 0.927 253 R CA -0.030 56.245 56.100 0.292 0.000 1.078 253 R CB 0.418 30.780 30.300 0.105 0.000 1.161 253 R HN 0.448 nan 8.270 nan 0.000 0.529 254 I N 2.633 123.263 120.570 0.100 0.000 2.330 254 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 254 I C -0.404 175.630 176.117 -0.139 0.000 1.025 254 I CA -0.517 60.781 61.300 -0.003 0.000 1.197 254 I CB 1.262 39.284 38.000 0.036 0.000 1.358 254 I HN -0.001 nan 8.210 nan 0.000 0.467 255 L N 8.806 129.966 121.223 -0.104 0.000 2.259 255 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 255 L C -2.309 174.516 176.870 -0.075 0.000 1.051 255 L CA -1.621 53.167 54.840 -0.087 0.000 0.824 255 L CB 0.777 42.832 42.059 -0.008 0.000 1.206 255 L HN 0.258 nan 8.230 nan 0.000 0.429 256 P HA 0.400 nan 4.420 nan 0.000 0.284 256 P C -0.706 176.696 177.300 0.170 0.000 1.253 256 P CA -0.205 62.895 63.100 0.000 0.000 0.800 256 P CB 1.200 32.885 31.700 -0.025 0.000 0.961 257 I N 2.354 123.049 120.570 0.209 0.000 2.478 257 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 257 I C -0.798 175.528 176.117 0.348 0.000 1.042 257 I CA -0.673 60.792 61.300 0.275 0.000 1.067 257 I CB 1.428 39.544 38.000 0.194 0.000 1.233 257 I HN 0.205 nan 8.210 nan 0.000 0.431 258 W N 5.220 126.552 121.300 0.053 0.000 2.388 258 W HA 0.261 4.919 4.660 -0.002 0.000 0.308 258 W C 0.174 176.719 176.519 0.044 0.000 1.263 258 W CA -0.345 57.025 57.345 0.042 0.000 1.286 258 W CB -0.033 29.460 29.460 0.055 0.000 1.294 258 W HN 0.365 nan 8.180 nan 0.000 0.493 259 H N 3.626 122.692 119.070 -0.008 0.000 2.685 259 H HA 0.226 4.782 4.556 0.000 0.000 0.307 259 H C 0.239 175.498 175.328 -0.115 0.000 1.017 259 H CA -0.968 54.981 56.048 -0.164 0.000 1.237 259 H CB 0.391 29.854 29.762 -0.500 0.000 1.409 259 H HN 0.476 nan 8.280 nan 0.000 0.488 260 K N 2.443 122.640 120.400 -0.339 0.000 3.156 260 K HA -0.143 4.177 4.320 -0.000 0.000 0.266 260 K C -0.750 175.770 176.600 -0.133 0.000 0.966 260 K CA 1.029 57.151 56.287 -0.276 0.000 0.719 260 K CB -1.702 30.526 32.500 -0.453 0.000 1.333 260 K HN 0.345 nan 8.250 nan 0.000 0.468 261 V N -2.640 117.250 119.914 -0.039 0.000 2.962 261 V HA 0.715 4.835 4.120 -0.000 0.000 0.313 261 V C 0.317 176.432 176.094 0.036 0.000 1.099 261 V CA -0.652 61.627 62.300 -0.036 0.000 0.971 261 V CB 2.165 33.927 31.823 -0.102 0.000 1.028 261 V HN 0.268 nan 8.190 nan 0.000 0.430 262 S N 1.148 116.853 115.700 0.008 0.000 2.687 262 S HA 0.470 4.940 4.470 -0.000 0.000 0.283 262 S C 0.695 175.342 174.600 0.080 0.000 1.170 262 S CA -0.208 58.038 58.200 0.078 0.000 1.008 262 S CB 1.744 64.970 63.200 0.042 0.000 1.026 262 S HN 0.971 nan 8.310 nan 0.000 0.541 263 K N 0.141 120.679 120.400 0.231 0.000 2.148 263 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 263 K C 0.778 177.432 176.600 0.090 0.000 1.050 263 K CA 1.489 57.952 56.287 0.293 0.000 0.942 263 K CB -0.253 32.436 32.500 0.315 0.000 0.724 263 K HN 0.638 nan 8.250 nan 0.000 0.446 264 D N 0.543 120.971 120.400 0.046 0.000 2.183 264 D HA -0.147 4.493 4.640 -0.000 0.000 0.203 264 D C 1.641 177.913 176.300 -0.047 0.000 0.969 264 D CA 0.852 54.852 54.000 -0.001 0.000 0.842 264 D CB 0.145 40.944 40.800 -0.002 0.000 0.957 264 D HN 0.394 nan 8.370 nan 0.000 0.484 265 E N 0.478 120.642 120.200 -0.059 0.000 2.047 265 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 265 E C 2.164 178.664 176.600 -0.166 0.000 0.987 265 E CA 0.601 56.957 56.400 -0.074 0.000 0.799 265 E CB 0.285 29.949 29.700 -0.060 0.000 0.752 265 E HN -0.029 nan 8.360 nan 0.000 0.449 266 V N 1.465 121.179 119.914 -0.333 0.000 2.261 266 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 266 V C 2.505 178.444 176.094 -0.258 0.000 1.047 266 V CA 1.856 63.832 62.300 -0.539 0.000 1.015 266 V CB -0.966 30.474 31.823 -0.638 0.000 0.642 266 V HN 0.414 nan 8.190 nan 0.000 0.446 267 A N 1.008 123.757 122.820 -0.117 0.000 1.927 267 A HA -0.306 4.013 4.320 -0.000 0.000 0.220 267 A C 2.524 180.050 177.584 -0.096 0.000 1.185 267 A CA 2.786 54.791 52.037 -0.053 0.000 0.639 267 A CB -1.057 17.935 19.000 -0.014 0.000 0.820 267 A HN 0.762 nan 8.150 nan 0.000 0.451 268 S N -1.820 113.788 115.700 -0.153 0.000 2.493 268 S HA -0.080 4.390 4.470 -0.000 0.000 0.243 268 S C 1.385 175.718 174.600 -0.444 0.000 0.991 268 S CA 1.510 59.542 58.200 -0.280 0.000 0.957 268 S CB -0.597 62.396 63.200 -0.345 0.000 0.756 268 S HN 0.453 nan 8.310 nan 0.000 0.521 269 F N 0.728 120.526 119.950 -0.253 0.000 2.602 269 F HA 0.451 4.977 4.527 -0.001 0.000 0.284 269 F C 1.237 176.976 175.800 -0.102 0.000 1.111 269 F CA 0.114 57.996 58.000 -0.196 0.000 1.405 269 F CB 0.585 39.360 39.000 -0.376 0.000 1.121 269 F HN 0.274 nan 8.300 nan 0.000 0.603 270 S N -0.205 115.521 115.700 0.043 0.000 2.325 270 S HA 0.282 4.751 4.470 -0.000 0.000 0.228 270 S C -2.490 172.123 174.600 0.022 0.000 0.942 270 S CA -0.913 57.311 58.200 0.041 0.000 1.070 270 S CB 0.752 63.996 63.200 0.075 0.000 1.232 270 S HN -0.215 nan 8.310 nan 0.000 0.405 271 P HA -0.057 nan 4.420 nan 0.000 0.219 271 P C 1.436 178.771 177.300 0.058 0.000 1.146 271 P CA 1.190 64.308 63.100 0.031 0.000 0.808 271 P CB 0.131 31.841 31.700 0.016 0.000 0.779 272 T N -0.813 113.768 114.554 0.045 0.000 2.674 272 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 272 T C 1.717 176.473 174.700 0.093 0.000 1.039 272 T CA 1.366 63.498 62.100 0.054 0.000 1.150 272 T CB -0.749 68.129 68.868 0.017 0.000 0.864 272 T HN 0.118 nan 8.240 nan 0.000 0.427 273 M N 0.792 120.428 119.600 0.060 0.000 2.358 273 M HA 0.035 4.515 4.480 -0.000 0.000 0.264 273 M C 2.085 178.593 176.300 0.347 0.000 1.064 273 M CA 1.124 56.504 55.300 0.132 0.000 1.093 273 M CB -0.132 32.477 32.600 0.015 0.000 1.401 273 M HN 0.258 nan 8.290 nan 0.000 0.440 274 A N -0.577 122.398 122.820 0.257 0.000 2.067 274 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 274 A C 1.592 179.389 177.584 0.354 0.000 1.156 274 A CA 1.327 53.586 52.037 0.371 0.000 0.683 274 A CB -0.333 18.777 19.000 0.184 0.000 0.808 274 A HN 0.562 nan 8.150 nan 0.000 0.455 275 D N -0.373 120.159 120.400 0.220 0.000 2.389 275 D HA 0.059 4.699 4.640 -0.000 0.000 0.206 275 D C -0.047 176.315 176.300 0.103 0.000 1.055 275 D CA 0.209 54.289 54.000 0.133 0.000 0.856 275 D CB 0.283 41.136 40.800 0.088 0.000 0.957 275 D HN 0.378 nan 8.370 nan 0.000 0.509 276 K N 1.520 122.026 120.400 0.176 0.000 2.276 276 K HA 0.167 4.487 4.320 -0.000 0.000 0.283 276 K C -0.027 176.581 176.600 0.014 0.000 1.044 276 K CA -0.713 55.656 56.287 0.138 0.000 0.944 276 K CB 1.736 34.417 32.500 0.302 0.000 1.012 276 K HN -0.077 nan 8.250 nan 0.000 0.472 277 L N 2.833 123.997 121.223 -0.098 0.000 2.525 277 L HA 0.105 4.445 4.340 -0.000 0.000 0.278 277 L C -0.406 176.276 176.870 -0.314 0.000 1.218 277 L CA 1.054 55.752 54.840 -0.235 0.000 0.878 277 L CB 0.247 42.172 42.059 -0.223 0.000 1.127 277 L HN 0.852 nan 8.230 nan 0.000 0.492 278 A N 3.600 126.148 122.820 -0.454 0.000 2.610 278 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 278 A C -1.009 176.263 177.584 -0.519 0.000 1.086 278 A CA -0.750 51.005 52.037 -0.471 0.000 0.677 278 A CB 0.235 19.071 19.000 -0.273 0.000 1.278 278 A HN 0.459 nan 8.150 nan 0.000 0.414 279 F N 1.189 121.033 119.950 -0.177 0.000 2.490 279 F HA 0.453 4.980 4.527 -0.001 0.000 0.336 279 F C 0.934 176.674 175.800 -0.099 0.000 1.178 279 F CA 1.180 59.109 58.000 -0.119 0.000 1.301 279 F CB 0.689 39.650 39.000 -0.066 0.000 1.175 279 F HN 0.687 nan 8.300 nan 0.000 0.593 280 N N -1.201 117.593 118.700 0.158 0.000 2.537 280 N HA 0.115 4.855 4.740 -0.000 0.000 0.281 280 N C -0.032 175.579 175.510 0.167 0.000 1.097 280 N CA -0.238 52.897 53.050 0.142 0.000 0.964 280 N CB 1.187 39.668 38.487 -0.011 0.000 1.588 280 N HN 0.515 nan 8.380 nan 0.000 0.511 281 T N -0.250 114.433 114.554 0.214 0.000 3.163 281 T HA -0.007 4.343 4.350 -0.000 0.000 0.260 281 T C 1.278 176.062 174.700 0.141 0.000 1.156 281 T CA 1.099 63.324 62.100 0.209 0.000 1.072 281 T CB -0.170 68.905 68.868 0.345 0.000 0.937 281 T HN 0.338 nan 8.240 nan 0.000 0.528 282 S N 1.668 117.433 115.700 0.108 0.000 2.421 282 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 282 S C 2.110 176.742 174.600 0.052 0.000 1.035 282 S CA 1.055 59.297 58.200 0.069 0.000 0.953 282 S CB -0.495 62.743 63.200 0.065 0.000 0.810 282 S HN 0.801 nan 8.310 nan 0.000 0.497 283 T N -0.899 113.683 114.554 0.047 0.000 3.086 283 T HA 0.432 4.782 4.350 -0.000 0.000 0.250 283 T C 0.206 174.929 174.700 0.037 0.000 1.074 283 T CA -0.281 61.835 62.100 0.027 0.000 0.988 283 T CB 0.025 68.893 68.868 -0.001 0.000 0.988 283 T HN 0.182 nan 8.240 nan 0.000 0.530 284 K N 1.274 121.710 120.400 0.060 0.000 2.546 284 K HA 0.478 4.798 4.320 -0.000 0.000 0.264 284 K C -0.821 175.820 176.600 0.067 0.000 0.937 284 K CA -0.696 55.628 56.287 0.061 0.000 0.833 284 K CB 2.337 34.886 32.500 0.082 0.000 1.378 284 K HN 0.227 nan 8.250 nan 0.000 0.432 285 S N -0.113 115.614 115.700 0.045 0.000 2.632 285 S HA 0.165 4.635 4.470 -0.000 0.000 0.267 285 S C 1.378 175.993 174.600 0.024 0.000 1.276 285 S CA -0.843 57.383 58.200 0.043 0.000 0.998 285 S CB 1.217 64.430 63.200 0.022 0.000 0.953 285 S HN 0.323 nan 8.310 nan 0.000 0.547 286 V N 1.229 121.155 119.914 0.019 0.000 2.282 286 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 286 V C 2.348 178.392 176.094 -0.083 0.000 1.057 286 V CA 2.315 64.591 62.300 -0.039 0.000 1.032 286 V CB -0.942 30.831 31.823 -0.084 0.000 0.645 286 V HN 0.890 nan 8.190 nan 0.000 0.447 287 D N -0.408 119.954 120.400 -0.064 0.000 2.158 287 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 287 D C 2.232 178.488 176.300 -0.073 0.000 0.995 287 D CA 1.478 55.434 54.000 -0.072 0.000 0.846 287 D CB -0.056 40.715 40.800 -0.049 0.000 0.941 287 D HN 0.613 nan 8.370 nan 0.000 0.456 288 E N 0.155 120.326 120.200 -0.050 0.000 2.047 288 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 288 E C 2.436 178.988 176.600 -0.080 0.000 0.987 288 E CA 0.378 56.753 56.400 -0.041 0.000 0.799 288 E CB 0.021 29.719 29.700 -0.004 0.000 0.752 288 E HN 0.295 nan 8.360 nan 0.000 0.449 289 I N 0.798 121.298 120.570 -0.116 0.000 2.208 289 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 289 I C 2.349 178.222 176.117 -0.406 0.000 1.097 289 I CA 0.773 61.894 61.300 -0.300 0.000 1.363 289 I CB -0.173 37.662 38.000 -0.275 0.000 1.051 289 I HN -0.004 nan 8.210 nan 0.000 0.413 290 V N 0.926 120.682 119.914 -0.264 0.000 2.358 290 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 290 V C 2.730 178.708 176.094 -0.192 0.000 1.047 290 V CA 1.916 64.074 62.300 -0.238 0.000 1.035 290 V CB -0.950 30.764 31.823 -0.181 0.000 0.658 290 V HN 0.494 nan 8.190 nan 0.000 0.452 291 A N 0.032 122.767 122.820 -0.142 0.000 1.892 291 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 291 A C 2.011 179.535 177.584 -0.100 0.000 1.188 291 A CA 2.295 54.273 52.037 -0.099 0.000 0.631 291 A CB -0.742 18.219 19.000 -0.066 0.000 0.822 291 A HN 0.539 nan 8.150 nan 0.000 0.447 292 D N -0.093 120.242 120.400 -0.108 0.000 2.117 292 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 292 D C 1.965 178.196 176.300 -0.116 0.000 0.987 292 D CA 0.990 54.957 54.000 -0.055 0.000 0.829 292 D CB -0.390 40.457 40.800 0.078 0.000 0.961 292 D HN 0.447 nan 8.370 nan 0.000 0.460 293 L N 0.078 121.137 121.223 -0.273 0.000 2.042 293 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 293 L C 2.394 179.148 176.870 -0.193 0.000 1.076 293 L CA 0.775 55.441 54.840 -0.289 0.000 0.749 293 L CB -0.287 41.553 42.059 -0.364 0.000 0.893 293 L HN 0.079 nan 8.230 nan 0.000 0.432 294 M N -0.775 118.738 119.600 -0.145 0.000 2.229 294 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 294 M C 2.519 178.775 176.300 -0.074 0.000 1.063 294 M CA 1.708 56.951 55.300 -0.095 0.000 1.114 294 M CB -1.383 31.171 32.600 -0.078 0.000 1.387 294 M HN 0.262 nan 8.290 nan 0.000 0.420 295 A N 0.258 123.035 122.820 -0.072 0.000 1.933 295 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 295 A C 2.277 179.826 177.584 -0.058 0.000 1.175 295 A CA 1.216 53.225 52.037 -0.048 0.000 0.628 295 A CB -0.699 18.281 19.000 -0.032 0.000 0.814 295 A HN 0.448 nan 8.150 nan 0.000 0.444 296 I N -0.417 120.089 120.570 -0.106 0.000 2.163 296 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 296 I C 2.307 178.316 176.117 -0.181 0.000 1.081 296 I CA 1.104 62.299 61.300 -0.175 0.000 1.353 296 I CB -0.380 37.436 38.000 -0.307 0.000 1.054 296 I HN 0.308 nan 8.210 nan 0.000 0.407 297 I N 0.439 120.902 120.570 -0.179 0.000 2.039 297 I HA -0.270 3.900 4.170 -0.000 0.000 0.233 297 I C 1.687 177.858 176.117 0.091 0.000 1.040 297 I CA 1.289 62.598 61.300 0.016 0.000 1.308 297 I CB -0.524 37.498 38.000 0.037 0.000 1.035 297 I HN 0.163 nan 8.210 nan 0.000 0.392 298 R N 0.000 120.521 120.500 0.036 0.000 2.786 298 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 298 R CA 0.000 56.122 56.100 0.036 0.000 0.921 298 R CB 0.000 30.307 30.300 0.011 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535