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 1otz_1_8 DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.566 118.122 114.554 0.004 0.000 2.893 143 T HA 0.481 4.831 4.350 0.001 0.000 0.291 143 T C -0.680 174.027 174.700 0.011 0.000 1.028 143 T CA -0.522 61.584 62.100 0.010 0.000 0.995 143 T CB 2.395 71.274 68.868 0.019 0.000 1.051 143 T HN 0.683 nan 8.240 nan 0.000 0.470 144 Q N 2.453 122.264 119.800 0.018 0.000 2.406 144 Q HA 0.221 4.561 4.340 0.001 0.000 0.242 144 Q C -0.659 175.375 176.000 0.057 0.000 1.036 144 Q CA -0.668 55.149 55.803 0.023 0.000 0.904 144 Q CB 0.590 29.343 28.738 0.024 0.000 1.244 144 Q HN 0.518 nan 8.270 nan 0.000 0.478 145 D N 1.696 122.128 120.400 0.053 0.000 2.368 145 D HA 0.235 4.876 4.640 0.001 0.000 0.240 145 D C -0.075 176.302 176.300 0.129 0.000 1.169 145 D CA 0.061 54.115 54.000 0.090 0.000 0.906 145 D CB 0.792 41.641 40.800 0.082 0.000 1.187 145 D HN 0.607 nan 8.370 nan 0.000 0.435 146 C N -0.175 119.208 119.300 0.138 0.000 3.289 146 C HA 0.752 5.213 4.460 0.001 0.000 0.354 146 C C -1.222 173.720 174.990 -0.079 0.000 1.201 146 C CA -1.174 57.915 59.018 0.118 0.000 1.199 146 C CB 0.072 27.951 27.740 0.232 0.000 1.511 146 C HN 0.686 nan 8.230 nan 0.000 0.506 147 L N 1.347 122.420 121.223 -0.251 0.000 2.445 147 L HA 0.802 5.143 4.340 0.001 0.000 0.262 147 L C -0.978 175.520 176.870 -0.620 0.000 0.974 147 L CA -0.064 54.453 54.840 -0.538 0.000 0.822 147 L CB 2.016 43.863 42.059 -0.354 0.000 1.339 147 L HN 1.042 nan 8.230 nan 0.000 0.409 148 Q N 3.721 123.037 119.800 -0.805 0.000 2.372 148 Q HA 0.704 5.044 4.340 0.001 0.000 0.273 148 Q C -2.114 173.683 176.000 -0.338 0.000 1.078 148 Q CA -0.721 54.791 55.803 -0.484 0.000 0.806 148 Q CB 2.443 31.038 28.738 -0.238 0.000 1.332 148 Q HN 0.727 nan 8.270 nan 0.000 0.435 149 L N 4.298 125.351 121.223 -0.285 0.000 2.370 149 L HA 0.701 5.042 4.340 0.001 0.000 0.266 149 L C -0.461 176.449 176.870 0.067 0.000 1.002 149 L CA -1.045 53.700 54.840 -0.159 0.000 0.818 149 L CB 2.026 43.839 42.059 -0.410 0.000 1.325 149 L HN 0.675 nan 8.230 nan 0.000 0.418 150 I N -0.897 119.861 120.570 0.313 0.000 2.828 150 I HA 0.826 4.996 4.170 0.001 0.000 0.302 150 I C 0.006 176.463 176.117 0.567 0.000 1.101 150 I CA -1.018 60.563 61.300 0.469 0.000 1.031 150 I CB 2.077 40.258 38.000 0.302 0.000 1.231 150 I HN 0.620 nan 8.210 nan 0.000 0.427 151 A N 2.400 125.490 122.820 0.450 0.000 2.540 151 A HA 0.109 4.430 4.320 0.001 0.000 0.239 151 A C -0.279 177.359 177.584 0.090 0.000 1.061 151 A CA 0.260 52.370 52.037 0.121 0.000 0.758 151 A CB -0.143 18.851 19.000 -0.010 0.000 0.991 151 A HN 0.798 nan 8.150 nan 0.000 0.502 152 D N 1.816 122.223 120.400 0.012 0.000 2.485 152 D HA 0.283 4.924 4.640 0.001 0.000 0.221 152 D C 1.227 177.519 176.300 -0.014 0.000 1.112 152 D CA 0.346 54.359 54.000 0.022 0.000 0.911 152 D CB 0.307 41.121 40.800 0.024 0.000 1.019 152 D HN 0.384 nan 8.370 nan 0.000 0.516 153 S N 2.629 118.330 115.700 0.002 0.000 2.537 153 S HA -0.118 4.352 4.470 0.001 0.000 0.240 153 S C 1.126 175.721 174.600 -0.008 0.000 0.981 153 S CA 0.400 58.595 58.200 -0.008 0.000 0.948 153 S CB 0.003 63.207 63.200 0.006 0.000 0.759 153 S HN 0.464 nan 8.310 nan 0.000 0.531 154 E N 1.080 121.278 120.200 -0.003 0.000 2.479 154 E HA 0.186 4.537 4.350 0.001 0.000 0.193 154 E C -0.123 176.472 176.600 -0.010 0.000 1.049 154 E CA 0.262 56.661 56.400 -0.002 0.000 0.870 154 E CB 0.389 30.093 29.700 0.007 0.000 0.944 154 E HN 0.444 nan 8.360 nan 0.000 0.492 155 T N 2.120 116.661 114.554 -0.022 0.000 2.907 155 T HA 0.403 4.754 4.350 0.001 0.000 0.292 155 T C -2.583 172.092 174.700 -0.042 0.000 1.043 155 T CA -1.340 60.742 62.100 -0.029 0.000 1.003 155 T CB 2.670 71.518 68.868 -0.033 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.276 nan 4.420 nan 0.000 0.284 156 P C -0.194 177.075 177.300 -0.052 0.000 1.258 156 P CA -0.473 62.603 63.100 -0.039 0.000 0.824 156 P CB 0.314 31.999 31.700 -0.025 0.000 1.038 157 T N -0.298 114.222 114.554 -0.056 0.000 2.946 157 T HA 0.189 4.539 4.350 0.001 0.000 0.311 157 T C 0.692 175.379 174.700 -0.022 0.000 1.063 157 T CA -0.339 61.725 62.100 -0.060 0.000 1.139 157 T CB -0.282 68.554 68.868 -0.053 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.922 123.492 120.570 0.000 0.000 2.371 158 I HA 0.168 4.338 4.170 0.001 0.000 0.290 158 I C 0.549 176.733 176.117 0.112 0.000 1.028 158 I CA -0.652 60.668 61.300 0.034 0.000 1.345 158 I CB 0.890 38.897 38.000 0.013 0.000 1.407 158 I HN 0.529 nan 8.210 nan 0.000 0.501 159 Q N 6.873 126.721 119.800 0.078 0.000 2.290 159 Q HA 0.388 4.728 4.340 0.001 0.000 0.259 159 Q C -0.583 175.485 176.000 0.114 0.000 0.941 159 Q CA -0.373 55.495 55.803 0.109 0.000 0.912 159 Q CB 2.160 30.935 28.738 0.060 0.000 1.244 159 Q HN 0.517 nan 8.270 nan 0.000 0.441 160 K N 0.843 121.362 120.400 0.198 0.000 3.278 160 K HA 0.277 4.597 4.320 0.001 0.000 0.200 160 K C -0.310 176.414 176.600 0.206 0.000 1.107 160 K CA -0.260 56.129 56.287 0.170 0.000 0.923 160 K CB 1.047 33.635 32.500 0.147 0.000 0.787 160 K HN 0.932 nan 8.250 nan 0.000 0.481 161 G N 1.013 109.893 108.800 0.133 0.000 3.106 161 G HA2 -0.285 3.676 3.960 0.001 0.000 0.352 161 G HA3 -0.285 3.676 3.960 0.001 0.000 0.352 161 G C 0.376 175.320 174.900 0.073 0.000 0.563 161 G CA 0.399 45.551 45.100 0.087 0.000 0.945 161 G HN 0.362 nan 8.290 nan 0.000 0.470 162 S N 0.219 115.898 115.700 -0.034 0.000 1.811 162 S HA -0.262 4.208 4.470 0.001 0.000 0.234 162 S C 0.807 175.218 174.600 -0.316 0.000 0.947 162 S CA 2.075 60.139 58.200 -0.226 0.000 1.485 162 S CB -1.255 61.718 63.200 -0.377 0.000 1.892 162 S HN 1.363 nan 8.310 nan 0.000 0.542 163 Y N 1.063 121.389 120.300 0.044 0.000 2.528 163 Y HA 0.642 5.192 4.550 0.001 0.000 0.335 163 Y C 0.534 176.447 175.900 0.022 0.000 1.093 163 Y CA -0.603 57.489 58.100 -0.013 0.000 1.134 163 Y CB 1.686 40.137 38.460 -0.016 0.000 1.253 163 Y HN -0.000 nan 8.280 nan 0.000 0.478 164 T N 2.917 117.507 114.554 0.059 0.000 2.879 164 T HA 0.500 4.851 4.350 0.001 0.000 0.290 164 T C -1.285 173.326 174.700 -0.147 0.000 0.993 164 T CA -0.687 61.444 62.100 0.051 0.000 0.975 164 T CB 0.294 69.169 68.868 0.012 0.000 0.981 164 T HN 0.206 nan 8.240 nan 0.000 0.439 165 F N 1.536 121.458 119.950 -0.047 0.000 2.450 165 F HA 0.576 5.103 4.527 0.001 0.000 0.332 165 F C 0.306 175.951 175.800 -0.258 0.000 1.093 165 F CA -1.159 56.769 58.000 -0.121 0.000 1.003 165 F CB 1.212 40.156 39.000 -0.093 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.567 124.291 119.914 -0.318 0.000 2.583 166 V HA 0.252 4.372 4.120 0.001 0.000 0.287 166 V C -2.008 173.562 176.094 -0.873 0.000 1.051 166 V CA -1.626 60.255 62.300 -0.700 0.000 1.010 166 V CB 0.997 32.092 31.823 -1.214 0.000 0.988 166 V HN 0.487 nan 8.190 nan 0.000 0.478 167 P HA 0.136 nan 4.420 nan 0.000 0.284 167 P C -0.888 176.197 177.300 -0.359 0.000 1.343 167 P CA -0.348 62.535 63.100 -0.362 0.000 0.826 167 P CB 0.207 31.795 31.700 -0.187 0.000 0.956 168 W N 4.051 125.376 121.300 0.040 0.000 2.237 168 W HA 0.445 5.106 4.660 0.001 0.000 0.335 168 W C 0.146 176.686 176.519 0.034 0.000 1.230 168 W CA -0.782 56.592 57.345 0.048 0.000 1.253 168 W CB 0.763 30.268 29.460 0.074 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.767 125.206 121.223 0.360 0.000 2.410 169 L HA 0.462 4.803 4.340 0.001 0.000 0.270 169 L C -0.969 176.002 176.870 0.167 0.000 0.983 169 L CA -1.080 53.880 54.840 0.200 0.000 0.822 169 L CB 1.310 43.462 42.059 0.155 0.000 1.285 169 L HN 0.364 nan 8.230 nan 0.000 0.409 170 L N 3.376 124.658 121.223 0.097 0.000 2.534 170 L HA 0.188 4.528 4.340 0.001 0.000 0.271 170 L C 1.196 178.103 176.870 0.061 0.000 1.178 170 L CA 1.022 55.886 54.840 0.040 0.000 0.907 170 L CB 0.993 43.061 42.059 0.014 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.135 120.861 115.700 0.044 0.000 2.371 171 S HA 0.205 4.675 4.470 0.001 0.000 0.221 171 S C 0.030 174.769 174.600 0.231 0.000 1.036 171 S CA 0.679 58.959 58.200 0.134 0.000 0.965 171 S CB -0.050 63.245 63.200 0.160 0.000 0.845 171 S HN 0.686 nan 8.310 nan 0.000 0.475 172 F N -0.156 119.800 119.950 0.010 0.000 2.725 172 F HA 0.597 5.124 4.527 0.001 0.000 0.311 172 F C -1.409 174.391 175.800 -0.000 0.000 1.121 172 F CA -1.197 56.807 58.000 0.007 0.000 0.978 172 F CB 0.856 39.861 39.000 0.010 0.000 1.274 172 F HN -0.061 nan 8.300 nan 0.000 0.440 173 K N 3.970 124.390 120.400 0.033 0.000 2.507 173 K HA 0.585 4.905 4.320 0.001 0.000 0.252 173 K C -1.708 174.982 176.600 0.151 0.000 0.943 173 K CA -0.755 55.491 56.287 -0.068 0.000 0.808 173 K CB 1.956 34.424 32.500 -0.054 0.000 1.142 173 K HN 1.022 nan 8.250 nan 0.000 0.426 174 R N 3.039 123.642 120.500 0.172 0.000 2.534 174 R HA 0.514 4.854 4.340 0.001 0.000 0.301 174 R C -0.357 176.011 176.300 0.113 0.000 0.961 174 R CA 0.476 56.699 56.100 0.205 0.000 0.871 174 R CB 1.523 32.016 30.300 0.321 0.000 1.170 174 R HN 0.957 nan 8.270 nan 0.000 0.446 175 G N 1.393 110.243 108.800 0.083 0.000 2.615 175 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 175 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 175 G C 0.062 174.989 174.900 0.045 0.000 1.339 175 G CA 0.020 45.156 45.100 0.060 0.000 0.884 175 G HN 0.760 nan 8.290 nan 0.000 0.559 176 S N -1.681 114.044 115.700 0.042 0.000 2.666 176 S HA 0.592 5.062 4.470 0.001 0.000 0.239 176 S C 2.024 176.648 174.600 0.040 0.000 1.031 176 S CA 1.106 59.325 58.200 0.032 0.000 1.015 176 S CB 0.863 64.079 63.200 0.027 0.000 0.981 176 S HN 2.122 nan 8.310 nan 0.000 0.547 177 A N 1.486 124.347 122.820 0.068 0.000 2.014 177 A HA 0.480 4.801 4.320 0.001 0.000 0.218 177 A C 0.728 178.368 177.584 0.093 0.000 1.163 177 A CA 0.553 52.659 52.037 0.115 0.000 0.652 177 A CB -0.248 18.866 19.000 0.191 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.889 120.360 121.223 0.043 0.000 2.354 178 L HA 0.621 4.962 4.340 0.001 0.000 0.269 178 L C -0.493 176.334 176.870 -0.071 0.000 1.005 178 L CA -0.524 54.289 54.840 -0.045 0.000 0.819 178 L CB 2.170 44.185 42.059 -0.073 0.000 1.311 178 L HN 0.194 nan 8.230 nan 0.000 0.423 179 E N 0.710 120.849 120.200 -0.101 0.000 2.408 179 E HA 0.268 4.618 4.350 0.001 0.000 0.275 179 E C -1.602 174.935 176.600 -0.105 0.000 0.935 179 E CA -0.764 55.584 56.400 -0.086 0.000 0.775 179 E CB 2.970 32.636 29.700 -0.057 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.366 122.516 120.200 -0.083 0.000 2.197 180 E HA 0.228 4.578 4.350 0.001 0.000 0.281 180 E C -1.257 175.321 176.600 -0.036 0.000 0.995 180 E CA -0.311 56.048 56.400 -0.068 0.000 0.808 180 E CB 1.143 30.816 29.700 -0.046 0.000 1.093 180 E HN 0.280 nan 8.360 nan 0.000 0.394 181 K N 4.404 124.789 120.400 -0.025 0.000 2.637 181 K HA 0.099 4.419 4.320 0.001 0.000 0.248 181 K C -1.058 175.542 176.600 -0.000 0.000 0.971 181 K CA -0.278 56.000 56.287 -0.016 0.000 0.858 181 K CB 0.749 33.230 32.500 -0.031 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.214 123.417 120.200 0.005 0.000 2.228 182 E HA -0.351 3.999 4.350 0.001 0.000 0.213 182 E C -0.453 176.166 176.600 0.032 0.000 1.282 182 E CA 0.721 57.124 56.400 0.005 0.000 0.707 182 E CB -1.112 28.576 29.700 -0.020 0.000 1.150 182 E HN 0.902 nan 8.360 nan 0.000 0.362 183 N N -0.666 118.086 118.700 0.087 0.000 2.741 183 N HA -0.210 4.531 4.740 0.001 0.000 0.251 183 N C -0.720 174.953 175.510 0.273 0.000 1.112 183 N CA 1.784 54.956 53.050 0.203 0.000 0.750 183 N CB -0.169 38.407 38.487 0.148 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.064 120.549 120.400 0.142 0.000 2.444 184 K HA 0.567 4.888 4.320 0.001 0.000 0.252 184 K C -0.274 176.328 176.600 0.004 0.000 0.993 184 K CA -0.688 55.673 56.287 0.123 0.000 0.847 184 K CB 1.684 34.226 32.500 0.070 0.000 1.340 184 K HN -0.007 nan 8.250 nan 0.000 0.446 185 I N 2.638 123.172 120.570 -0.060 0.000 2.315 185 I HA 0.177 4.347 4.170 0.001 0.000 0.291 185 I C -0.773 175.244 176.117 -0.168 0.000 1.006 185 I CA -0.828 60.351 61.300 -0.201 0.000 1.265 185 I CB 0.917 38.674 38.000 -0.406 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.612 129.743 121.223 -0.153 0.000 2.282 186 L HA 0.454 4.794 4.340 0.001 0.000 0.288 186 L C -0.390 176.381 176.870 -0.165 0.000 1.033 186 L CA -0.271 54.487 54.840 -0.137 0.000 0.807 186 L CB 1.519 43.523 42.059 -0.092 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.328 126.127 119.914 -0.192 0.000 2.530 187 V HA 0.327 4.447 4.120 0.001 0.000 0.282 187 V C 0.767 176.801 176.094 -0.099 0.000 1.048 187 V CA -0.383 61.795 62.300 -0.205 0.000 0.997 187 V CB 0.989 32.643 31.823 -0.282 0.000 0.987 187 V HN 0.776 nan 8.190 nan 0.000 0.477 188 K N 2.770 123.148 120.400 -0.037 0.000 2.402 188 K HA 0.372 4.693 4.320 0.001 0.000 0.204 188 K C 0.007 176.623 176.600 0.028 0.000 1.056 188 K CA 0.101 56.383 56.287 -0.009 0.000 1.069 188 K CB 1.206 33.704 32.500 -0.003 0.000 0.888 188 K HN 0.695 nan 8.250 nan 0.000 0.546 189 E N 0.986 121.233 120.200 0.079 0.000 2.287 189 E HA 0.175 4.526 4.350 0.001 0.000 0.274 189 E C -1.239 175.455 176.600 0.157 0.000 0.896 189 E CA -0.238 56.222 56.400 0.100 0.000 0.788 189 E CB 1.885 31.648 29.700 0.104 0.000 1.244 189 E HN -0.140 nan 8.360 nan 0.000 0.408 190 T N 1.579 116.183 114.554 0.083 0.000 2.946 190 T HA 0.449 4.799 4.350 0.001 0.000 0.311 190 T C 0.346 175.091 174.700 0.075 0.000 1.063 190 T CA 0.515 62.662 62.100 0.077 0.000 1.139 190 T CB 0.792 69.670 68.868 0.015 0.000 0.994 190 T HN 0.719 nan 8.240 nan 0.000 0.547 191 G N 1.195 110.046 108.800 0.085 0.000 2.317 191 G HA2 0.370 4.330 3.960 0.001 0.000 0.293 191 G HA3 0.370 4.330 3.960 0.001 0.000 0.293 191 G C -2.238 172.571 174.900 -0.152 0.000 1.287 191 G CA -0.988 44.047 45.100 -0.108 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.132 120.109 120.300 -0.098 0.000 2.326 192 Y HA 0.734 5.284 4.550 0.001 0.000 0.337 192 Y C -0.126 175.680 175.900 -0.156 0.000 1.023 192 Y CA -0.261 57.848 58.100 0.015 0.000 1.143 192 Y CB 1.315 39.786 38.460 0.018 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.796 122.895 119.950 0.248 0.000 2.561 193 F HA 0.422 4.950 4.527 0.001 0.000 0.321 193 F C -0.853 175.118 175.800 0.286 0.000 1.065 193 F CA -1.492 56.637 58.000 0.215 0.000 0.934 193 F CB 1.330 40.398 39.000 0.113 0.000 1.215 193 F HN 0.260 nan 8.300 nan 0.000 0.471 194 F N 4.113 124.256 119.950 0.321 0.000 2.361 194 F HA 0.666 5.194 4.527 0.001 0.000 0.364 194 F C -0.877 175.091 175.800 0.280 0.000 1.117 194 F CA -1.007 57.143 58.000 0.251 0.000 1.071 194 F CB 0.179 39.292 39.000 0.188 0.000 1.188 194 F HN 0.239 nan 8.300 nan 0.000 0.464 195 I N 7.517 127.927 120.570 -0.267 0.000 2.437 195 I HA 0.385 4.556 4.170 0.001 0.000 0.298 195 I C -1.085 174.745 176.117 -0.480 0.000 0.984 195 I CA -1.067 60.079 61.300 -0.256 0.000 1.214 195 I CB 1.456 39.452 38.000 -0.006 0.000 1.365 195 I HN 0.600 nan 8.210 nan 0.000 0.469 196 Y N 2.618 122.691 120.300 -0.378 0.000 2.571 196 Y HA 0.916 5.466 4.550 0.001 0.000 0.341 196 Y C -0.539 175.285 175.900 -0.126 0.000 1.076 196 Y CA -1.193 56.671 58.100 -0.393 0.000 1.029 196 Y CB 1.806 40.085 38.460 -0.302 0.000 1.308 196 Y HN 0.631 nan 8.280 nan 0.000 0.461 197 G N 1.744 110.410 108.800 -0.224 0.000 2.755 197 G HA2 0.491 4.451 3.960 0.001 0.000 0.297 197 G HA3 0.491 4.451 3.960 0.001 0.000 0.297 197 G C -2.581 172.112 174.900 -0.345 0.000 1.441 197 G CA -0.954 44.027 45.100 -0.198 0.000 0.964 197 G HN 0.893 nan 8.290 nan 0.000 0.540 198 Q N 0.718 120.181 119.800 -0.562 0.000 2.359 198 Q HA 0.733 5.074 4.340 0.001 0.000 0.274 198 Q C -1.796 173.917 176.000 -0.478 0.000 1.074 198 Q CA -0.727 54.803 55.803 -0.454 0.000 0.810 198 Q CB 2.946 31.381 28.738 -0.504 0.000 1.342 198 Q HN 0.489 nan 8.270 nan 0.000 0.427 199 V N 3.302 123.049 119.914 -0.279 0.000 2.789 199 V HA 0.452 4.572 4.120 0.001 0.000 0.311 199 V C -1.208 174.682 176.094 -0.339 0.000 1.073 199 V CA -0.907 61.156 62.300 -0.394 0.000 0.921 199 V CB 1.883 33.331 31.823 -0.624 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.851 125.862 121.223 -0.353 0.000 2.262 200 L HA 0.571 4.911 4.340 0.001 0.000 0.288 200 L C -1.073 175.603 176.870 -0.323 0.000 1.035 200 L CA -0.047 54.671 54.840 -0.202 0.000 0.820 200 L CB 0.329 42.346 42.059 -0.071 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.551 122.857 120.300 0.011 0.000 2.313 201 Y HA 0.413 4.964 4.550 0.001 0.000 0.332 201 Y C 1.379 177.279 175.900 0.000 0.000 1.071 201 Y CA -0.004 58.095 58.100 -0.001 0.000 1.169 201 Y CB 1.436 39.893 38.460 -0.005 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.317 112.308 114.554 0.119 0.000 3.252 202 T HA 0.122 4.472 4.350 0.001 0.000 0.286 202 T C -0.332 174.411 174.700 0.073 0.000 1.013 202 T CA -0.555 61.590 62.100 0.074 0.000 0.914 202 T CB -0.151 68.737 68.868 0.033 0.000 1.131 202 T HN 0.515 nan 8.240 nan 0.000 0.529 203 D N 1.285 121.748 120.400 0.106 0.000 2.255 203 D HA 0.298 4.939 4.640 0.001 0.000 0.249 203 D C 0.729 177.057 176.300 0.046 0.000 1.078 203 D CA -0.366 53.677 54.000 0.073 0.000 0.896 203 D CB 1.971 42.825 40.800 0.090 0.000 1.194 203 D HN 0.041 nan 8.370 nan 0.000 0.429 204 K N 0.643 121.065 120.400 0.036 0.000 2.365 204 K HA 0.046 4.366 4.320 0.001 0.000 0.197 204 K C 0.327 176.950 176.600 0.038 0.000 1.042 204 K CA 0.223 56.530 56.287 0.033 0.000 0.987 204 K CB -0.022 32.497 32.500 0.031 0.000 0.779 204 K HN 0.346 nan 8.250 nan 0.000 0.484 205 T N 1.114 115.688 114.554 0.034 0.000 2.939 205 T HA -0.132 4.218 4.350 0.001 0.000 0.312 205 T C 0.914 175.646 174.700 0.053 0.000 1.064 205 T CA 0.605 62.741 62.100 0.060 0.000 1.136 205 T CB 0.153 69.034 68.868 0.022 0.000 1.035 205 T HN 0.403 nan 8.240 nan 0.000 0.538 206 Y N 1.505 121.782 120.300 -0.038 0.000 2.298 206 Y HA 0.153 4.703 4.550 0.001 0.000 0.287 206 Y C 0.638 176.504 175.900 -0.056 0.000 1.164 206 Y CA 0.525 58.602 58.100 -0.039 0.000 1.229 206 Y CB 0.065 38.504 38.460 -0.035 0.000 0.977 206 Y HN 0.610 nan 8.280 nan 0.000 0.538 207 A N 1.373 123.665 122.820 -0.881 0.000 2.465 207 A HA 0.654 4.975 4.320 0.001 0.000 0.292 207 A C -0.944 176.308 177.584 -0.552 0.000 1.041 207 A CA -0.931 50.626 52.037 -0.800 0.000 0.718 207 A CB 1.091 19.385 19.000 -1.176 0.000 1.266 207 A HN 0.199 nan 8.150 nan 0.000 0.403 208 M N 0.923 120.224 119.600 -0.498 0.000 2.777 208 M HA 0.897 5.377 4.480 0.001 0.000 0.307 208 M C 0.477 176.300 176.300 -0.796 0.000 1.228 208 M CA -0.120 54.779 55.300 -0.668 0.000 0.871 208 M CB 1.675 33.761 32.600 -0.857 0.000 1.721 208 M HN 1.637 nan 8.290 nan 0.000 0.487 209 G N 0.172 108.399 108.800 -0.955 0.000 2.337 209 G HA2 0.452 4.412 3.960 0.001 0.000 0.298 209 G HA3 0.452 4.412 3.960 0.001 0.000 0.298 209 G C -1.998 172.844 174.900 -0.097 0.000 1.335 209 G CA -0.788 43.996 45.100 -0.527 0.000 0.875 209 G HN 1.089 nan 8.290 nan 0.000 0.579 210 H N -2.084 116.987 119.070 0.002 0.000 2.960 210 H HA 0.843 5.399 4.556 0.001 0.000 0.338 210 H C -0.917 174.389 175.328 -0.036 0.000 1.261 210 H CA -1.305 54.745 56.048 0.004 0.000 1.136 210 H CB 1.594 31.377 29.762 0.035 0.000 1.875 210 H HN 0.555 nan 8.280 nan 0.000 0.550 211 L N 1.378 122.642 121.223 0.069 0.000 2.362 211 L HA 0.475 4.816 4.340 0.001 0.000 0.275 211 L C -0.760 176.114 176.870 0.007 0.000 0.998 211 L CA -0.848 53.998 54.840 0.010 0.000 0.820 211 L CB 2.125 44.172 42.059 -0.021 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.202 123.801 120.570 0.048 0.000 2.307 212 I HA 0.258 4.428 4.170 0.001 0.000 0.287 212 I C -0.145 175.982 176.117 0.017 0.000 1.054 212 I CA -0.150 61.177 61.300 0.046 0.000 1.218 212 I CB 1.005 39.139 38.000 0.223 0.000 1.398 212 I HN 0.652 nan 8.210 nan 0.000 0.475 213 Q N 5.893 125.686 119.800 -0.011 0.000 2.248 213 Q HA 0.601 4.942 4.340 0.001 0.000 0.263 213 Q C -0.426 175.568 176.000 -0.011 0.000 1.007 213 Q CA -0.978 54.806 55.803 -0.031 0.000 0.877 213 Q CB 2.741 31.450 28.738 -0.049 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.044 121.520 120.500 -0.040 0.000 2.480 214 R HA 0.318 4.659 4.340 0.001 0.000 0.306 214 R C -1.204 175.070 176.300 -0.042 0.000 0.958 214 R CA -0.568 55.505 56.100 -0.043 0.000 0.861 214 R CB 0.951 31.214 30.300 -0.062 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.376 124.750 120.400 -0.043 0.000 2.300 215 K HA 0.204 4.524 4.320 0.001 0.000 0.264 215 K C -0.623 175.945 176.600 -0.054 0.000 1.083 215 K CA -0.488 55.774 56.287 -0.042 0.000 0.958 215 K CB 1.424 33.901 32.500 -0.039 0.000 1.318 215 K HN 0.395 nan 8.250 nan 0.000 0.448 216 K N 1.131 121.504 120.400 -0.044 0.000 2.489 216 K HA -0.055 4.265 4.320 0.001 0.000 0.278 216 K C 1.019 177.585 176.600 -0.058 0.000 1.000 216 K CA -0.193 56.067 56.287 -0.046 0.000 1.012 216 K CB 1.008 33.504 32.500 -0.007 0.000 0.903 216 K HN 0.245 nan 8.250 nan 0.000 0.485 217 V N 3.577 123.429 119.914 -0.103 0.000 2.878 217 V HA -0.060 4.061 4.120 0.001 0.000 0.250 217 V C 0.083 176.178 176.094 0.001 0.000 1.075 217 V CA 0.930 63.166 62.300 -0.106 0.000 1.096 217 V CB -0.183 31.511 31.823 -0.215 0.000 0.724 217 V HN 0.650 nan 8.190 nan 0.000 0.467 218 H N -0.456 118.561 119.070 -0.089 0.000 2.504 218 H HA 0.620 5.177 4.556 0.001 0.000 0.322 218 H C -1.000 174.199 175.328 -0.214 0.000 1.055 218 H CA -0.764 55.178 56.048 -0.176 0.000 1.231 218 H CB 1.680 31.401 29.762 -0.069 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.900 124.640 119.914 -0.289 0.000 2.638 219 V HA 0.310 4.431 4.120 0.001 0.000 0.306 219 V C -0.833 174.967 176.094 -0.489 0.000 1.052 219 V CA -0.825 61.337 62.300 -0.230 0.000 0.885 219 V CB 1.449 33.206 31.823 -0.109 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.856 121.812 119.950 0.010 0.000 2.532 220 F HA 0.782 5.310 4.527 0.001 0.000 0.321 220 F C 1.185 176.985 175.800 0.000 0.000 1.089 220 F CA 0.415 58.414 58.000 -0.002 0.000 0.926 220 F CB 1.839 40.836 39.000 -0.005 0.000 1.168 220 F HN 0.842 nan 8.300 nan 0.000 0.459 221 G N 2.294 111.195 108.800 0.168 0.000 2.684 221 G HA2 -0.395 3.565 3.960 0.001 0.000 0.332 221 G HA3 -0.395 3.565 3.960 0.001 0.000 0.332 221 G C 0.563 175.502 174.900 0.064 0.000 1.306 221 G CA 0.805 45.963 45.100 0.098 0.000 1.002 221 G HN 0.894 nan 8.290 nan 0.000 0.545 222 D N 1.637 122.072 120.400 0.057 0.000 2.352 222 D HA 0.160 4.801 4.640 0.001 0.000 0.236 222 D C 0.714 177.040 176.300 0.044 0.000 1.148 222 D CA 0.481 54.505 54.000 0.040 0.000 0.844 222 D CB -0.306 40.512 40.800 0.031 0.000 0.933 222 D HN 0.670 nan 8.370 nan 0.000 0.507 223 E N 0.194 120.432 120.200 0.064 0.000 2.418 223 E HA 0.184 4.535 4.350 0.001 0.000 0.261 223 E C -0.089 176.534 176.600 0.038 0.000 1.070 223 E CA -0.239 56.199 56.400 0.064 0.000 0.931 223 E CB 1.107 30.870 29.700 0.106 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.067 123.308 121.223 0.030 0.000 2.292 224 L HA 0.065 4.405 4.340 0.001 0.000 0.284 224 L C 1.471 178.347 176.870 0.011 0.000 1.065 224 L CA -0.188 54.662 54.840 0.017 0.000 0.806 224 L CB 1.407 43.474 42.059 0.013 0.000 1.175 224 L HN 0.619 nan 8.230 nan 0.000 0.431 225 S N 2.749 118.450 115.700 0.001 0.000 2.453 225 S HA -0.022 4.448 4.470 0.001 0.000 0.231 225 S C 0.325 174.917 174.600 -0.014 0.000 1.005 225 S CA 0.168 58.363 58.200 -0.008 0.000 0.949 225 S CB -0.063 63.127 63.200 -0.016 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.245 123.461 121.223 -0.012 0.000 2.287 226 L HA 0.631 4.971 4.340 0.001 0.000 0.287 226 L C -1.128 175.728 176.870 -0.023 0.000 1.022 226 L CA -0.547 54.280 54.840 -0.021 0.000 0.814 226 L CB 1.759 43.805 42.059 -0.022 0.000 1.217 226 L HN 0.022 nan 8.230 nan 0.000 0.420 227 V N 3.441 123.334 119.914 -0.036 0.000 2.555 227 V HA 0.478 4.598 4.120 0.001 0.000 0.302 227 V C -0.022 176.027 176.094 -0.074 0.000 1.038 227 V CA -0.612 61.658 62.300 -0.049 0.000 0.887 227 V CB 2.110 33.901 31.823 -0.053 0.000 0.991 227 V HN 0.763 nan 8.190 nan 0.000 0.434 228 T N 6.217 120.723 114.554 -0.080 0.000 2.727 228 T HA 0.387 4.738 4.350 0.001 0.000 0.298 228 T C 1.195 175.780 174.700 -0.193 0.000 0.942 228 T CA -0.178 61.861 62.100 -0.101 0.000 0.997 228 T CB 0.734 69.564 68.868 -0.064 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.358 123.398 121.223 -0.305 0.000 2.068 229 L HA 0.261 4.601 4.340 0.001 0.000 0.204 229 L C -0.123 176.138 176.870 -1.014 0.000 1.076 229 L CA 1.151 55.548 54.840 -0.738 0.000 0.753 229 L CB 0.022 41.536 42.059 -0.907 0.000 0.910 229 L HN 0.528 nan 8.230 nan 0.000 0.439 230 F N -1.085 118.857 119.950 -0.014 0.000 2.619 230 F HA 0.508 5.035 4.527 0.001 0.000 0.308 230 F C -0.279 175.487 175.800 -0.056 0.000 1.097 230 F CA -1.038 56.946 58.000 -0.027 0.000 0.953 230 F CB 1.474 40.456 39.000 -0.029 0.000 1.287 230 F HN -0.148 nan 8.300 nan 0.000 0.446 231 R N 0.825 121.385 120.500 0.100 0.000 2.574 231 R HA 0.802 5.142 4.340 0.001 0.000 0.288 231 R C -2.007 174.225 176.300 -0.113 0.000 1.004 231 R CA -0.514 55.561 56.100 -0.042 0.000 0.895 231 R CB 1.395 31.664 30.300 -0.051 0.000 1.191 231 R HN 0.805 nan 8.270 nan 0.000 0.444 232 c N 4.692 123.107 118.600 -0.308 0.000 2.358 232 c HA 0.795 5.366 4.570 0.001 0.000 0.342 232 c C -0.098 173.813 174.090 -0.298 0.000 1.234 232 c CA -0.506 55.633 56.329 -0.318 0.000 1.969 232 c CB 0.369 42.550 42.510 -0.548 0.000 2.346 232 c HN 0.910 nan 8.230 nan 0.000 0.525 233 I N 4.976 125.429 120.570 -0.195 0.000 2.710 233 I HA 0.403 4.573 4.170 0.001 0.000 0.290 233 I C -1.761 174.251 176.117 -0.174 0.000 1.318 233 I CA -0.148 61.020 61.300 -0.219 0.000 1.045 233 I CB 1.765 39.650 38.000 -0.192 0.000 1.307 233 I HN 0.579 nan 8.210 nan 0.000 0.424 234 Q N 5.607 125.271 119.800 -0.227 0.000 2.347 234 Q HA 0.442 4.782 4.340 0.001 0.000 0.271 234 Q C -1.273 174.610 176.000 -0.196 0.000 1.064 234 Q CA -0.868 54.839 55.803 -0.159 0.000 0.800 234 Q CB 2.671 31.354 28.738 -0.092 0.000 1.304 234 Q HN 0.611 nan 8.270 nan 0.000 0.438 235 N N 2.259 120.879 118.700 -0.134 0.000 2.520 235 N HA 0.291 5.032 4.740 0.001 0.000 0.273 235 N C -0.308 175.154 175.510 -0.082 0.000 1.155 235 N CA 0.215 53.190 53.050 -0.126 0.000 0.967 235 N CB 0.718 39.171 38.487 -0.056 0.000 1.092 235 N HN 0.393 nan 8.380 nan 0.000 0.457 236 M N 2.262 121.816 119.600 -0.076 0.000 2.644 236 M HA 0.515 4.996 4.480 0.001 0.000 0.316 236 M C -2.004 174.299 176.300 0.006 0.000 1.200 236 M CA -1.955 53.328 55.300 -0.028 0.000 0.944 236 M CB 1.074 33.654 32.600 -0.034 0.000 1.691 236 M HN 0.303 nan 8.290 nan 0.000 0.471 237 P HA 0.386 nan 4.420 nan 0.000 0.284 237 P C -0.459 176.857 177.300 0.027 0.000 1.292 237 P CA -0.261 62.853 63.100 0.023 0.000 0.800 237 P CB 1.372 33.085 31.700 0.022 0.000 1.188 238 E N -1.166 119.050 120.200 0.026 0.000 2.472 238 E HA 0.078 4.429 4.350 0.001 0.000 0.196 238 E C -0.181 176.432 176.600 0.022 0.000 1.033 238 E CA 0.409 56.824 56.400 0.025 0.000 0.886 238 E CB 0.248 29.961 29.700 0.023 0.000 0.944 238 E HN 0.512 nan 8.360 nan 0.000 0.492 239 T N -1.119 113.448 114.554 0.021 0.000 2.881 239 T HA 0.455 4.805 4.350 0.001 0.000 0.291 239 T C 0.049 174.762 174.700 0.021 0.000 0.990 239 T CA -0.830 61.282 62.100 0.019 0.000 0.976 239 T CB 1.134 70.012 68.868 0.017 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.645 121.882 121.223 0.022 0.000 3.573 240 L HA -0.094 4.246 4.340 0.001 0.000 0.578 240 L C -2.446 174.442 176.870 0.029 0.000 1.299 240 L CA -0.600 54.255 54.840 0.024 0.000 0.914 240 L CB -1.483 40.589 42.059 0.021 0.000 1.563 240 L HN 0.517 nan 8.230 nan 0.000 0.860 241 P HA 0.232 nan 4.420 nan 0.000 0.271 241 P C -0.446 176.885 177.300 0.051 0.000 1.226 241 P CA 0.148 63.273 63.100 0.042 0.000 0.765 241 P CB 0.591 32.319 31.700 0.046 0.000 0.835 242 N N 2.231 120.965 118.700 0.056 0.000 2.751 242 N HA 0.211 4.952 4.740 0.001 0.000 0.234 242 N C -1.356 174.198 175.510 0.074 0.000 1.403 242 N CA -0.476 52.611 53.050 0.061 0.000 0.747 242 N CB 0.244 38.759 38.487 0.045 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.497 119.262 118.700 0.108 0.000 2.354 243 N HA 0.364 5.104 4.740 0.001 0.000 0.287 243 N C -0.645 174.974 175.510 0.181 0.000 1.016 243 N CA -0.378 52.745 53.050 0.123 0.000 0.871 243 N CB 1.710 40.259 38.487 0.103 0.000 1.299 243 N HN 0.418 nan 8.380 nan 0.000 0.482 244 S N 0.290 116.078 115.700 0.145 0.000 2.672 244 S HA 0.595 5.065 4.470 0.001 0.000 0.276 244 S C -0.187 174.540 174.600 0.212 0.000 1.207 244 S CA -0.558 57.734 58.200 0.153 0.000 1.002 244 S CB 1.429 64.700 63.200 0.118 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.336 121.090 118.600 0.257 0.000 2.505 245 c HA 0.653 5.223 4.570 0.001 0.000 0.342 245 c C -1.462 172.823 174.090 0.324 0.000 1.121 245 c CA -0.577 55.925 56.329 0.287 0.000 1.306 245 c CB -0.101 42.631 42.510 0.371 0.000 1.897 245 c HN 0.908 nan 8.230 nan 0.000 0.446 246 Y N 3.717 124.093 120.300 0.127 0.000 2.429 246 Y HA 0.774 5.324 4.550 0.001 0.000 0.342 246 Y C -0.167 175.787 175.900 0.090 0.000 1.004 246 Y CA -0.080 58.091 58.100 0.119 0.000 1.075 246 Y CB 1.759 40.290 38.460 0.118 0.000 1.214 246 Y HN 0.623 nan 8.280 nan 0.000 0.455 247 S N 3.602 119.129 115.700 -0.289 0.000 2.543 247 S HA 0.904 5.374 4.470 0.001 0.000 0.273 247 S C -1.837 172.464 174.600 -0.497 0.000 1.152 247 S CA 0.029 58.117 58.200 -0.186 0.000 0.910 247 S CB 0.777 63.927 63.200 -0.084 0.000 1.105 247 S HN 1.290 nan 8.310 nan 0.000 0.465 248 A N 2.216 124.780 122.820 -0.428 0.000 2.604 248 A HA 0.987 5.307 4.320 0.001 0.000 0.295 248 A C -0.114 176.956 177.584 -0.857 0.000 1.067 248 A CA -0.132 51.490 52.037 -0.691 0.000 0.683 248 A CB 1.173 19.912 19.000 -0.435 0.000 1.281 248 A HN 1.607 nan 8.150 nan 0.000 0.407 249 G N -0.439 107.599 108.800 -1.270 0.000 2.606 249 G HA2 0.588 4.549 3.960 0.001 0.000 0.300 249 G HA3 0.588 4.549 3.960 0.001 0.000 0.300 249 G C -1.533 173.332 174.900 -0.058 0.000 1.360 249 G CA -0.583 44.116 45.100 -0.668 0.000 0.783 249 G HN 0.776 nan 8.290 nan 0.000 0.484 250 I N 0.592 121.376 120.570 0.357 0.000 2.460 250 I HA 0.684 4.854 4.170 0.001 0.000 0.298 250 I C 0.344 176.741 176.117 0.467 0.000 0.989 250 I CA -0.714 60.839 61.300 0.422 0.000 1.173 250 I CB 1.910 40.118 38.000 0.347 0.000 1.338 250 I HN 0.745 nan 8.210 nan 0.000 0.456 251 A N 4.624 127.702 122.820 0.430 0.000 2.572 251 A HA 0.676 4.996 4.320 0.001 0.000 0.295 251 A C -1.191 176.601 177.584 0.347 0.000 1.072 251 A CA -0.758 51.475 52.037 0.327 0.000 0.691 251 A CB 1.833 20.958 19.000 0.210 0.000 1.291 251 A HN 0.603 nan 8.150 nan 0.000 0.404 252 K N 1.410 121.950 120.400 0.233 0.000 2.227 252 K HA 0.683 5.003 4.320 0.001 0.000 0.280 252 K C -1.398 175.225 176.600 0.038 0.000 1.041 252 K CA 0.077 56.391 56.287 0.044 0.000 0.905 252 K CB 0.219 32.665 32.500 -0.090 0.000 1.068 252 K HN 0.557 nan 8.250 nan 0.000 0.470 253 L N 2.878 124.149 121.223 0.080 0.000 2.346 253 L HA 0.505 4.846 4.340 0.001 0.000 0.274 253 L C -0.333 176.531 176.870 -0.009 0.000 1.007 253 L CA -1.193 53.640 54.840 -0.012 0.000 0.818 253 L CB 2.018 43.960 42.059 -0.194 0.000 1.284 253 L HN 0.659 nan 8.230 nan 0.000 0.424 254 E N 1.265 121.422 120.200 -0.071 0.000 2.214 254 E HA 0.133 4.483 4.350 0.001 0.000 0.274 254 E C -0.623 175.906 176.600 -0.118 0.000 0.977 254 E CA -0.559 55.789 56.400 -0.086 0.000 0.827 254 E CB 1.385 31.005 29.700 -0.133 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.260 122.407 120.200 -0.088 0.000 2.606 255 E HA 0.075 4.426 4.350 0.001 0.000 0.248 255 E C 0.241 176.756 176.600 -0.142 0.000 1.005 255 E CA 1.133 57.484 56.400 -0.083 0.000 0.946 255 E CB -0.306 29.370 29.700 -0.040 0.000 0.928 255 E HN 0.784 nan 8.360 nan 0.000 0.494 256 G N 4.271 112.993 108.800 -0.131 0.000 2.284 256 G HA2 -0.182 3.779 3.960 0.001 0.000 0.201 256 G HA3 -0.182 3.779 3.960 0.001 0.000 0.201 256 G C -0.115 174.701 174.900 -0.140 0.000 0.998 256 G CA -0.079 44.940 45.100 -0.135 0.000 0.651 256 G HN 0.609 nan 8.290 nan 0.000 0.489 257 D N 1.362 121.668 120.400 -0.158 0.000 2.357 257 D HA 0.520 5.161 4.640 0.001 0.000 0.242 257 D C 0.501 176.720 176.300 -0.134 0.000 1.153 257 D CA 0.465 54.380 54.000 -0.141 0.000 0.918 257 D CB 0.775 41.486 40.800 -0.149 0.000 1.181 257 D HN 0.542 nan 8.370 nan 0.000 0.435 258 E N 0.155 120.292 120.200 -0.104 0.000 2.266 258 E HA 0.474 4.824 4.350 0.001 0.000 0.268 258 E C -0.664 175.900 176.600 -0.059 0.000 0.879 258 E CA -0.686 55.662 56.400 -0.087 0.000 0.762 258 E CB 2.085 31.752 29.700 -0.055 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.678 123.874 121.223 -0.044 0.000 2.325 259 L HA 0.446 4.786 4.340 0.001 0.000 0.278 259 L C -0.312 176.679 176.870 0.201 0.000 1.023 259 L CA -0.639 54.233 54.840 0.054 0.000 0.811 259 L CB 1.402 43.465 42.059 0.007 0.000 1.249 259 L HN 0.557 nan 8.230 nan 0.000 0.431 260 Q N 3.079 123.006 119.800 0.211 0.000 2.379 260 Q HA 0.623 4.963 4.340 0.001 0.000 0.278 260 Q C -1.582 174.376 176.000 -0.071 0.000 1.068 260 Q CA -0.875 55.042 55.803 0.190 0.000 0.816 260 Q CB 2.983 31.839 28.738 0.198 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.904 122.958 121.223 -0.281 0.000 2.280 261 L HA 0.876 5.216 4.340 0.001 0.000 0.287 261 L C -1.356 175.355 176.870 -0.264 0.000 1.023 261 L CA -0.512 54.057 54.840 -0.451 0.000 0.819 261 L CB 1.219 42.753 42.059 -0.876 0.000 1.212 261 L HN 0.919 nan 8.230 nan 0.000 0.420 262 A N 6.353 128.979 122.820 -0.323 0.000 2.355 262 A HA 0.693 5.013 4.320 0.001 0.000 0.317 262 A C -0.763 176.663 177.584 -0.264 0.000 1.094 262 A CA -0.576 51.096 52.037 -0.609 0.000 0.764 262 A CB 1.053 19.570 19.000 -0.805 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.138 124.561 120.570 -0.245 0.000 2.306 263 I HA 0.269 4.440 4.170 0.001 0.000 0.288 263 I C -1.901 174.251 176.117 0.058 0.000 1.036 263 I CA -1.937 59.362 61.300 -0.002 0.000 1.221 263 I CB 1.828 39.857 38.000 0.049 0.000 1.385 263 I HN 0.438 nan 8.210 nan 0.000 0.472 264 P HA 0.125 nan 4.420 nan 0.000 0.235 264 P C -0.615 176.605 177.300 -0.133 0.000 1.765 264 P CA 0.109 63.187 63.100 -0.036 0.000 1.034 264 P CB -0.084 31.616 31.700 -0.001 0.000 1.984 265 R N 0.863 121.307 120.500 -0.093 0.000 2.561 265 R HA 0.277 4.617 4.340 0.001 0.000 0.266 265 R C -0.437 175.838 176.300 -0.042 0.000 1.091 265 R CA -0.745 55.313 56.100 -0.070 0.000 0.927 265 R CB 1.768 32.046 30.300 -0.036 0.000 1.240 265 R HN 0.250 nan 8.270 nan 0.000 0.449 266 E N 2.163 122.339 120.200 -0.040 0.000 2.344 266 E HA 0.001 4.351 4.350 0.001 0.000 0.270 266 E C -0.028 176.575 176.600 0.005 0.000 1.021 266 E CA -0.057 56.335 56.400 -0.012 0.000 0.887 266 E CB 0.431 30.121 29.700 -0.017 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.574 120.284 118.700 0.018 0.000 2.688 267 N HA -0.218 4.522 4.740 0.001 0.000 0.258 267 N C -1.150 174.370 175.510 0.017 0.000 1.016 267 N CA 0.546 53.605 53.050 0.016 0.000 0.747 267 N CB -0.580 37.914 38.487 0.012 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.337 124.171 122.820 0.022 0.000 2.498 268 A HA 0.121 4.441 4.320 0.001 0.000 0.239 268 A C 0.684 178.288 177.584 0.032 0.000 1.068 268 A CA 0.246 52.309 52.037 0.043 0.000 0.766 268 A CB 0.384 19.427 19.000 0.071 0.000 1.003 268 A HN 0.336 nan 8.150 nan 0.000 0.497 269 Q N 1.691 121.524 119.800 0.054 0.000 2.456 269 Q HA 0.419 4.759 4.340 0.001 0.000 0.234 269 Q C -0.159 175.856 176.000 0.025 0.000 1.061 269 Q CA 0.192 56.015 55.803 0.032 0.000 0.896 269 Q CB 0.378 29.139 28.738 0.038 0.000 1.233 269 Q HN 0.724 nan 8.270 nan 0.000 0.506 270 I N -2.367 118.176 120.570 -0.045 0.000 3.170 270 I HA 0.689 4.860 4.170 0.001 0.000 0.312 270 I C -0.119 175.932 176.117 -0.110 0.000 1.085 270 I CA -1.155 60.066 61.300 -0.133 0.000 0.999 270 I CB 2.135 39.977 38.000 -0.263 0.000 1.233 270 I HN 0.124 nan 8.210 nan 0.000 0.467 271 S N 1.296 116.918 115.700 -0.130 0.000 2.525 271 S HA 0.575 5.046 4.470 0.001 0.000 0.290 271 S C 0.025 174.573 174.600 -0.087 0.000 1.152 271 S CA -0.787 57.367 58.200 -0.077 0.000 1.072 271 S CB 0.934 64.106 63.200 -0.047 0.000 1.027 271 S HN 0.624 nan 8.310 nan 0.000 0.500 272 L N 3.154 124.343 121.223 -0.056 0.000 2.928 272 L HA 0.353 4.694 4.340 0.001 0.000 0.246 272 L C -0.341 176.533 176.870 0.007 0.000 1.239 272 L CA -0.253 54.556 54.840 -0.052 0.000 1.035 272 L CB 0.015 42.033 42.059 -0.067 0.000 1.360 272 L HN 0.528 nan 8.230 nan 0.000 0.529 273 D N 0.718 121.136 120.400 0.030 0.000 2.308 273 D HA 0.103 4.743 4.640 0.001 0.000 0.251 273 D C 1.248 177.623 176.300 0.125 0.000 1.127 273 D CA 0.124 54.164 54.000 0.067 0.000 0.876 273 D CB 2.253 43.090 40.800 0.061 0.000 1.176 273 D HN 0.168 nan 8.370 nan 0.000 0.446 274 G N 1.762 110.647 108.800 0.142 0.000 2.586 274 G HA2 -0.214 3.746 3.960 0.001 0.000 0.215 274 G HA3 -0.214 3.746 3.960 0.001 0.000 0.215 274 G C 0.835 175.885 174.900 0.249 0.000 1.128 274 G CA 0.310 45.536 45.100 0.209 0.000 0.774 274 G HN 0.503 nan 8.290 nan 0.000 0.543 275 D N -0.776 119.747 120.400 0.205 0.000 2.369 275 D HA 0.092 4.733 4.640 0.001 0.000 0.211 275 D C 1.451 177.949 176.300 0.331 0.000 1.077 275 D CA -0.076 54.044 54.000 0.200 0.000 0.842 275 D CB 0.396 41.264 40.800 0.114 0.000 0.947 275 D HN 0.169 nan 8.370 nan 0.000 0.509 276 V N -0.601 119.517 119.914 0.341 0.000 3.480 276 V HA 0.187 4.307 4.120 0.001 0.000 0.263 276 V C -0.239 175.944 176.094 0.150 0.000 1.442 276 V CA 0.754 63.215 62.300 0.269 0.000 1.053 276 V CB 0.976 32.878 31.823 0.132 0.000 0.846 276 V HN 0.125 nan 8.190 nan 0.000 0.440 277 T N 3.019 117.690 114.554 0.195 0.000 2.963 277 T HA 0.619 4.969 4.350 0.001 0.000 0.328 277 T C -0.974 173.925 174.700 0.330 0.000 1.048 277 T CA -0.179 61.950 62.100 0.050 0.000 1.033 277 T CB 0.514 69.371 68.868 -0.017 0.000 1.010 277 T HN 0.328 nan 8.240 nan 0.000 0.469 278 F N 1.166 121.281 119.950 0.275 0.000 2.664 278 F HA 0.929 5.457 4.527 0.001 0.000 0.317 278 F C -1.750 174.048 175.800 -0.003 0.000 1.108 278 F CA -1.996 56.131 58.000 0.212 0.000 0.957 278 F CB 1.406 40.521 39.000 0.192 0.000 1.365 278 F HN 0.339 nan 8.300 nan 0.000 0.475 279 F N 0.653 120.375 119.950 -0.380 0.000 2.605 279 F HA 0.821 5.349 4.527 0.001 0.000 0.320 279 F C -0.779 174.596 175.800 -0.710 0.000 1.159 279 F CA -1.071 56.504 58.000 -0.708 0.000 0.999 279 F CB 1.805 40.059 39.000 -1.244 0.000 1.258 279 F HN 1.004 nan 8.300 nan 0.000 0.464 280 G N 2.420 110.477 108.800 -1.239 0.000 2.660 280 G HA2 0.839 4.799 3.960 0.001 0.000 0.290 280 G HA3 0.839 4.799 3.960 0.001 0.000 0.290 280 G C -2.396 171.812 174.900 -1.153 0.000 1.432 280 G CA -0.361 44.001 45.100 -1.231 0.000 0.807 280 G HN 1.175 nan 8.290 nan 0.000 0.485 281 A N -0.545 121.963 122.820 -0.521 0.000 2.475 281 A HA 0.841 5.161 4.320 0.001 0.000 0.301 281 A C -1.711 175.983 177.584 0.184 0.000 1.059 281 A CA -0.627 51.325 52.037 -0.141 0.000 0.710 281 A CB 2.094 20.954 19.000 -0.233 0.000 1.288 281 A HN 1.776 nan 8.150 nan 0.000 0.408 282 L N 0.919 122.377 121.223 0.392 0.000 2.381 282 L HA 0.632 4.972 4.340 0.001 0.000 0.274 282 L C -0.303 176.756 176.870 0.316 0.000 0.988 282 L CA -0.361 54.699 54.840 0.367 0.000 0.824 282 L CB 1.755 44.061 42.059 0.412 0.000 1.263 282 L HN 0.700 nan 8.230 nan 0.000 0.410 283 K N 5.265 125.738 120.400 0.122 0.000 2.276 283 K HA 0.485 4.805 4.320 0.001 0.000 0.285 283 K C -0.959 175.534 176.600 -0.179 0.000 1.062 283 K CA -0.454 55.637 56.287 -0.326 0.000 0.918 283 K CB 0.518 32.748 32.500 -0.450 0.000 1.055 283 K HN 0.747 nan 8.250 nan 0.000 0.477 284 L N 5.140 126.259 121.223 -0.173 0.000 2.436 284 L HA 0.213 4.554 4.340 0.001 0.000 0.265 284 L C 0.648 177.475 176.870 -0.072 0.000 1.168 284 L CA -0.644 54.162 54.840 -0.057 0.000 0.815 284 L CB 0.431 42.499 42.059 0.015 0.000 1.109 284 L HN 0.594 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.039 0.000 2.949 285 L HA 0.000 4.340 4.340 0.001 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502