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_4 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 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.525 118.081 114.554 0.004 0.000 2.900 143 T HA 0.488 4.838 4.350 0.000 0.000 0.295 143 T C -0.707 173.999 174.700 0.010 0.000 1.044 143 T CA -0.531 61.574 62.100 0.009 0.000 0.995 143 T CB 2.413 71.291 68.868 0.018 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.379 122.190 119.800 0.018 0.000 2.421 144 Q HA 0.229 4.569 4.340 0.000 0.000 0.242 144 Q C -0.695 175.339 176.000 0.057 0.000 1.024 144 Q CA -0.672 55.145 55.803 0.023 0.000 0.891 144 Q CB 0.613 29.366 28.738 0.026 0.000 1.222 144 Q HN 0.513 nan 8.270 nan 0.000 0.483 145 D N 1.724 122.156 120.400 0.053 0.000 2.357 145 D HA 0.248 4.888 4.640 0.000 0.000 0.242 145 D C -0.113 176.264 176.300 0.129 0.000 1.153 145 D CA 0.049 54.102 54.000 0.089 0.000 0.918 145 D CB 0.818 41.666 40.800 0.081 0.000 1.181 145 D HN 0.608 nan 8.370 nan 0.000 0.435 146 C N -0.032 119.351 119.300 0.137 0.000 3.289 146 C HA 0.744 5.205 4.460 0.000 0.000 0.354 146 C C -1.225 173.714 174.990 -0.084 0.000 1.201 146 C CA -1.173 57.916 59.018 0.117 0.000 1.199 146 C CB 0.026 27.904 27.740 0.231 0.000 1.511 146 C HN 0.684 nan 8.230 nan 0.000 0.506 147 L N 1.485 122.554 121.223 -0.256 0.000 2.422 147 L HA 0.803 5.144 4.340 0.000 0.000 0.264 147 L C -0.943 175.549 176.870 -0.630 0.000 0.984 147 L CA -0.082 54.432 54.840 -0.543 0.000 0.819 147 L CB 2.011 43.855 42.059 -0.359 0.000 1.330 147 L HN 1.038 nan 8.230 nan 0.000 0.410 148 Q N 3.742 123.053 119.800 -0.815 0.000 2.372 148 Q HA 0.695 5.035 4.340 0.000 0.000 0.273 148 Q C -2.099 173.692 176.000 -0.349 0.000 1.078 148 Q CA -0.710 54.791 55.803 -0.502 0.000 0.806 148 Q CB 2.421 30.998 28.738 -0.269 0.000 1.332 148 Q HN 0.724 nan 8.270 nan 0.000 0.435 149 L N 4.358 125.401 121.223 -0.300 0.000 2.354 149 L HA 0.702 5.042 4.340 0.000 0.000 0.264 149 L C -0.446 176.466 176.870 0.069 0.000 1.008 149 L CA -1.059 53.684 54.840 -0.163 0.000 0.819 149 L CB 2.006 43.822 42.059 -0.404 0.000 1.339 149 L HN 0.674 nan 8.230 nan 0.000 0.420 150 I N -0.906 119.859 120.570 0.324 0.000 2.828 150 I HA 0.819 4.989 4.170 0.000 0.000 0.302 150 I C 0.000 176.462 176.117 0.574 0.000 1.101 150 I CA -1.019 60.568 61.300 0.477 0.000 1.031 150 I CB 2.071 40.253 38.000 0.302 0.000 1.231 150 I HN 0.618 nan 8.210 nan 0.000 0.427 151 A N 2.424 125.514 122.820 0.451 0.000 2.540 151 A HA 0.108 4.428 4.320 0.000 0.000 0.239 151 A C -0.274 177.359 177.584 0.083 0.000 1.061 151 A CA 0.260 52.363 52.037 0.109 0.000 0.758 151 A CB -0.139 18.849 19.000 -0.021 0.000 0.991 151 A HN 0.801 nan 8.150 nan 0.000 0.502 152 D N 1.793 122.196 120.400 0.004 0.000 2.456 152 D HA 0.283 4.923 4.640 0.000 0.000 0.219 152 D C 1.236 177.525 176.300 -0.017 0.000 1.126 152 D CA 0.351 54.361 54.000 0.017 0.000 0.890 152 D CB 0.316 41.127 40.800 0.019 0.000 1.025 152 D HN 0.386 nan 8.370 nan 0.000 0.511 153 S N 2.655 118.355 115.700 -0.001 0.000 2.537 153 S HA -0.122 4.349 4.470 0.000 0.000 0.240 153 S C 1.127 175.721 174.600 -0.010 0.000 0.981 153 S CA 0.411 58.605 58.200 -0.010 0.000 0.948 153 S CB -0.005 63.198 63.200 0.005 0.000 0.759 153 S HN 0.466 nan 8.310 nan 0.000 0.531 154 E N 1.085 121.283 120.200 -0.004 0.000 2.479 154 E HA 0.185 4.535 4.350 0.000 0.000 0.193 154 E C -0.131 176.462 176.600 -0.011 0.000 1.049 154 E CA 0.261 56.660 56.400 -0.003 0.000 0.870 154 E CB 0.385 30.088 29.700 0.006 0.000 0.944 154 E HN 0.447 nan 8.360 nan 0.000 0.492 155 T N 2.175 116.715 114.554 -0.023 0.000 2.907 155 T HA 0.400 4.750 4.350 0.000 0.000 0.292 155 T C -2.585 172.089 174.700 -0.043 0.000 1.043 155 T CA -1.351 60.730 62.100 -0.031 0.000 1.003 155 T CB 2.669 71.516 68.868 -0.035 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.269 nan 4.420 nan 0.000 0.284 156 P C -0.155 177.113 177.300 -0.052 0.000 1.258 156 P CA -0.469 62.607 63.100 -0.040 0.000 0.824 156 P CB 0.326 32.010 31.700 -0.025 0.000 1.038 157 T N -0.122 114.398 114.554 -0.056 0.000 2.946 157 T HA 0.174 4.524 4.350 0.000 0.000 0.312 157 T C 0.689 175.376 174.700 -0.021 0.000 1.066 157 T CA -0.315 61.749 62.100 -0.060 0.000 1.138 157 T CB -0.272 68.564 68.868 -0.053 0.000 1.014 157 T HN 0.214 nan 8.240 nan 0.000 0.544 158 I N 2.868 123.439 120.570 0.001 0.000 2.371 158 I HA 0.173 4.343 4.170 0.000 0.000 0.290 158 I C 0.529 176.715 176.117 0.117 0.000 1.028 158 I CA -0.673 60.649 61.300 0.037 0.000 1.345 158 I CB 0.935 38.944 38.000 0.015 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.856 126.705 119.800 0.083 0.000 2.307 159 Q HA 0.386 4.726 4.340 0.000 0.000 0.262 159 Q C -0.598 175.474 176.000 0.119 0.000 0.961 159 Q CA -0.374 55.497 55.803 0.112 0.000 0.882 159 Q CB 2.149 30.924 28.738 0.061 0.000 1.264 159 Q HN 0.516 nan 8.270 nan 0.000 0.446 160 K N 0.865 121.388 120.400 0.205 0.000 3.309 160 K HA 0.280 4.600 4.320 0.000 0.000 0.187 160 K C -0.301 176.425 176.600 0.211 0.000 1.085 160 K CA -0.268 56.127 56.287 0.179 0.000 0.867 160 K CB 1.042 33.642 32.500 0.168 0.000 0.846 160 K HN 0.930 nan 8.250 nan 0.000 0.522 161 G N 1.013 109.893 108.800 0.133 0.000 3.106 161 G HA2 -0.286 3.674 3.960 0.000 0.000 0.352 161 G HA3 -0.286 3.674 3.960 0.000 0.000 0.352 161 G C 0.379 175.319 174.900 0.066 0.000 0.563 161 G CA 0.399 45.550 45.100 0.085 0.000 0.945 161 G HN 0.370 nan 8.290 nan 0.000 0.470 162 S N 0.213 115.888 115.700 -0.040 0.000 1.811 162 S HA -0.263 4.208 4.470 0.000 0.000 0.234 162 S C 0.790 175.193 174.600 -0.329 0.000 0.947 162 S CA 2.083 60.143 58.200 -0.233 0.000 1.485 162 S CB -1.252 61.718 63.200 -0.384 0.000 1.892 162 S HN 1.369 nan 8.310 nan 0.000 0.542 163 Y N 1.018 121.341 120.300 0.038 0.000 2.528 163 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 163 Y C 0.504 176.408 175.900 0.008 0.000 1.093 163 Y CA -0.626 57.458 58.100 -0.026 0.000 1.134 163 Y CB 1.734 40.168 38.460 -0.043 0.000 1.253 163 Y HN -0.006 nan 8.280 nan 0.000 0.478 164 T N 2.992 117.574 114.554 0.047 0.000 2.841 164 T HA 0.495 4.845 4.350 0.000 0.000 0.285 164 T C -1.276 173.333 174.700 -0.152 0.000 0.991 164 T CA -0.681 61.444 62.100 0.042 0.000 0.966 164 T CB 0.250 69.123 68.868 0.009 0.000 0.962 164 T HN 0.208 nan 8.240 nan 0.000 0.438 165 F N 1.617 121.541 119.950 -0.044 0.000 2.450 165 F HA 0.555 5.082 4.527 0.000 0.000 0.332 165 F C 0.330 175.978 175.800 -0.253 0.000 1.093 165 F CA -1.147 56.783 58.000 -0.117 0.000 1.003 165 F CB 1.204 40.151 39.000 -0.090 0.000 1.151 165 F HN 0.190 nan 8.300 nan 0.000 0.474 166 V N 4.787 124.521 119.914 -0.301 0.000 2.583 166 V HA 0.229 4.349 4.120 0.000 0.000 0.287 166 V C -1.980 173.591 176.094 -0.870 0.000 1.051 166 V CA -1.587 60.301 62.300 -0.686 0.000 1.010 166 V CB 0.885 31.996 31.823 -1.187 0.000 0.988 166 V HN 0.488 nan 8.190 nan 0.000 0.478 167 P HA 0.131 nan 4.420 nan 0.000 0.279 167 P C -0.881 176.189 177.300 -0.383 0.000 1.318 167 P CA -0.346 62.531 63.100 -0.372 0.000 0.819 167 P CB 0.228 31.813 31.700 -0.191 0.000 0.927 168 W N 4.070 125.394 121.300 0.041 0.000 2.237 168 W HA 0.452 5.112 4.660 0.000 0.000 0.335 168 W C 0.129 176.669 176.519 0.034 0.000 1.230 168 W CA -0.778 56.596 57.345 0.048 0.000 1.253 168 W CB 0.781 30.285 29.460 0.074 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.772 125.212 121.223 0.362 0.000 2.409 169 L HA 0.456 4.796 4.340 0.000 0.000 0.272 169 L C -0.961 176.011 176.870 0.170 0.000 0.980 169 L CA -1.077 53.883 54.840 0.200 0.000 0.826 169 L CB 1.289 43.441 42.059 0.155 0.000 1.268 169 L HN 0.364 nan 8.230 nan 0.000 0.407 170 L N 3.400 124.682 121.223 0.099 0.000 2.534 170 L HA 0.168 4.508 4.340 0.000 0.000 0.271 170 L C 1.215 178.122 176.870 0.061 0.000 1.178 170 L CA 1.043 55.907 54.840 0.041 0.000 0.907 170 L CB 0.956 43.024 42.059 0.014 0.000 1.164 170 L HN 0.901 nan 8.230 nan 0.000 0.482 171 S N 5.151 120.878 115.700 0.043 0.000 2.371 171 S HA 0.200 4.670 4.470 0.000 0.000 0.221 171 S C 0.033 174.771 174.600 0.230 0.000 1.036 171 S CA 0.691 58.970 58.200 0.132 0.000 0.965 171 S CB -0.055 63.237 63.200 0.153 0.000 0.845 171 S HN 0.690 nan 8.310 nan 0.000 0.475 172 F N -0.203 119.751 119.950 0.007 0.000 2.740 172 F HA 0.590 5.117 4.527 0.000 0.000 0.312 172 F C -1.419 174.379 175.800 -0.003 0.000 1.121 172 F CA -1.201 56.802 58.000 0.005 0.000 0.977 172 F CB 0.833 39.837 39.000 0.007 0.000 1.265 172 F HN -0.061 nan 8.300 nan 0.000 0.443 173 K N 3.958 124.387 120.400 0.049 0.000 2.507 173 K HA 0.581 4.901 4.320 0.000 0.000 0.252 173 K C -1.719 174.976 176.600 0.158 0.000 0.943 173 K CA -0.754 55.498 56.287 -0.058 0.000 0.808 173 K CB 1.957 34.426 32.500 -0.051 0.000 1.142 173 K HN 1.022 nan 8.250 nan 0.000 0.426 174 R N 3.055 123.663 120.500 0.180 0.000 2.534 174 R HA 0.514 4.854 4.340 0.000 0.000 0.301 174 R C -0.353 176.016 176.300 0.115 0.000 0.961 174 R CA 0.480 56.704 56.100 0.207 0.000 0.871 174 R CB 1.514 32.007 30.300 0.321 0.000 1.170 174 R HN 0.958 nan 8.270 nan 0.000 0.446 175 G N 1.414 110.264 108.800 0.083 0.000 2.615 175 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 175 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 175 G C 0.040 174.967 174.900 0.045 0.000 1.339 175 G CA 0.013 45.149 45.100 0.060 0.000 0.884 175 G HN 0.760 nan 8.290 nan 0.000 0.559 176 S N -1.684 114.041 115.700 0.042 0.000 2.733 176 S HA 0.596 5.066 4.470 0.000 0.000 0.247 176 S C 1.992 176.616 174.600 0.040 0.000 1.043 176 S CA 1.104 59.323 58.200 0.032 0.000 1.066 176 S CB 0.876 64.092 63.200 0.027 0.000 1.045 176 S HN 2.121 nan 8.310 nan 0.000 0.586 177 A N 1.517 124.377 122.820 0.068 0.000 2.014 177 A HA 0.478 4.798 4.320 0.000 0.000 0.218 177 A C 0.730 178.372 177.584 0.097 0.000 1.163 177 A CA 0.562 52.668 52.037 0.115 0.000 0.652 177 A CB -0.248 18.864 19.000 0.187 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.847 120.405 121.223 0.047 0.000 2.354 178 L HA 0.625 4.965 4.340 0.000 0.000 0.269 178 L C -0.471 176.357 176.870 -0.071 0.000 1.005 178 L CA -0.517 54.298 54.840 -0.042 0.000 0.819 178 L CB 2.137 44.154 42.059 -0.071 0.000 1.311 178 L HN 0.201 nan 8.230 nan 0.000 0.423 179 E N 0.695 120.835 120.200 -0.101 0.000 2.408 179 E HA 0.267 4.617 4.350 0.000 0.000 0.275 179 E C -1.598 174.938 176.600 -0.105 0.000 0.935 179 E CA -0.767 55.581 56.400 -0.086 0.000 0.775 179 E CB 2.952 32.618 29.700 -0.056 0.000 1.277 179 E HN 0.459 nan 8.360 nan 0.000 0.455 180 E N 2.317 122.468 120.200 -0.083 0.000 2.197 180 E HA 0.227 4.577 4.350 0.000 0.000 0.281 180 E C -1.254 175.325 176.600 -0.036 0.000 0.995 180 E CA -0.309 56.050 56.400 -0.068 0.000 0.808 180 E CB 1.146 30.818 29.700 -0.046 0.000 1.093 180 E HN 0.284 nan 8.360 nan 0.000 0.394 181 K N 4.403 124.788 120.400 -0.025 0.000 2.637 181 K HA 0.100 4.420 4.320 0.000 0.000 0.248 181 K C -1.066 175.534 176.600 -0.000 0.000 0.971 181 K CA -0.272 56.006 56.287 -0.016 0.000 0.858 181 K CB 0.733 33.214 32.500 -0.031 0.000 1.170 181 K HN 0.659 nan 8.250 nan 0.000 0.443 182 E N 3.238 123.441 120.200 0.005 0.000 2.228 182 E HA -0.349 4.001 4.350 0.000 0.000 0.213 182 E C -0.448 176.170 176.600 0.031 0.000 1.282 182 E CA 0.716 57.119 56.400 0.004 0.000 0.707 182 E CB -1.116 28.572 29.700 -0.021 0.000 1.150 182 E HN 0.910 nan 8.360 nan 0.000 0.362 183 N N -0.689 118.062 118.700 0.086 0.000 2.741 183 N HA -0.210 4.530 4.740 0.000 0.000 0.251 183 N C -0.702 174.972 175.510 0.274 0.000 1.112 183 N CA 1.792 54.964 53.050 0.203 0.000 0.750 183 N CB -0.166 38.409 38.487 0.147 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.085 120.570 120.400 0.142 0.000 2.444 184 K HA 0.569 4.889 4.320 0.000 0.000 0.252 184 K C -0.242 176.361 176.600 0.005 0.000 0.993 184 K CA -0.687 55.674 56.287 0.123 0.000 0.847 184 K CB 1.693 34.235 32.500 0.069 0.000 1.340 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.643 123.178 120.570 -0.058 0.000 2.315 185 I HA 0.172 4.343 4.170 0.000 0.000 0.291 185 I C -0.756 175.260 176.117 -0.168 0.000 1.006 185 I CA -0.824 60.355 61.300 -0.202 0.000 1.265 185 I CB 0.909 38.664 38.000 -0.408 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.597 129.728 121.223 -0.153 0.000 2.282 186 L HA 0.451 4.791 4.340 0.000 0.000 0.288 186 L C -0.388 176.383 176.870 -0.164 0.000 1.033 186 L CA -0.274 54.485 54.840 -0.136 0.000 0.807 186 L CB 1.518 43.522 42.059 -0.091 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.357 126.158 119.914 -0.189 0.000 2.530 187 V HA 0.320 4.440 4.120 0.000 0.000 0.282 187 V C 0.778 176.817 176.094 -0.092 0.000 1.048 187 V CA -0.378 61.803 62.300 -0.198 0.000 0.997 187 V CB 0.975 32.635 31.823 -0.272 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.807 123.190 120.400 -0.029 0.000 2.402 188 K HA 0.372 4.692 4.320 0.000 0.000 0.204 188 K C 0.021 176.640 176.600 0.032 0.000 1.056 188 K CA 0.110 56.395 56.287 -0.004 0.000 1.069 188 K CB 1.169 33.669 32.500 0.000 0.000 0.888 188 K HN 0.696 nan 8.250 nan 0.000 0.546 189 E N 0.929 121.180 120.200 0.086 0.000 2.287 189 E HA 0.176 4.526 4.350 0.000 0.000 0.274 189 E C -1.238 175.456 176.600 0.158 0.000 0.896 189 E CA -0.243 56.218 56.400 0.101 0.000 0.788 189 E CB 1.891 31.652 29.700 0.101 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.575 116.179 114.554 0.083 0.000 2.946 190 T HA 0.450 4.800 4.350 0.000 0.000 0.311 190 T C 0.336 175.075 174.700 0.066 0.000 1.063 190 T CA 0.510 62.656 62.100 0.077 0.000 1.139 190 T CB 0.785 69.662 68.868 0.015 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.192 110.036 108.800 0.074 0.000 2.317 191 G HA2 0.379 4.339 3.960 0.000 0.000 0.293 191 G HA3 0.379 4.339 3.960 0.000 0.000 0.293 191 G C -2.249 172.547 174.900 -0.175 0.000 1.287 191 G CA -0.975 44.048 45.100 -0.129 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.113 120.118 120.300 -0.114 0.000 2.326 192 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 192 Y C -0.140 175.672 175.900 -0.146 0.000 1.023 192 Y CA -0.271 57.837 58.100 0.013 0.000 1.143 192 Y CB 1.325 39.796 38.460 0.019 0.000 1.183 192 Y HN 0.367 nan 8.280 nan 0.000 0.485 193 F N 2.822 122.922 119.950 0.249 0.000 2.579 193 F HA 0.427 4.955 4.527 0.000 0.000 0.324 193 F C -0.836 175.137 175.800 0.287 0.000 1.058 193 F CA -1.477 56.653 58.000 0.216 0.000 0.944 193 F CB 1.315 40.384 39.000 0.115 0.000 1.245 193 F HN 0.260 nan 8.300 nan 0.000 0.477 194 F N 4.062 124.211 119.950 0.332 0.000 2.332 194 F HA 0.663 5.190 4.527 0.000 0.000 0.368 194 F C -0.895 175.073 175.800 0.280 0.000 1.110 194 F CA -1.039 57.113 58.000 0.253 0.000 1.087 194 F CB 0.178 39.291 39.000 0.188 0.000 1.235 194 F HN 0.239 nan 8.300 nan 0.000 0.470 195 I N 7.545 127.944 120.570 -0.284 0.000 2.437 195 I HA 0.379 4.549 4.170 0.000 0.000 0.298 195 I C -1.085 174.734 176.117 -0.496 0.000 0.984 195 I CA -1.060 60.079 61.300 -0.269 0.000 1.214 195 I CB 1.424 39.420 38.000 -0.007 0.000 1.365 195 I HN 0.598 nan 8.210 nan 0.000 0.469 196 Y N 2.679 122.741 120.300 -0.396 0.000 2.534 196 Y HA 0.914 5.464 4.550 0.000 0.000 0.345 196 Y C -0.528 175.295 175.900 -0.129 0.000 1.031 196 Y CA -1.191 56.663 58.100 -0.410 0.000 1.022 196 Y CB 1.822 40.095 38.460 -0.311 0.000 1.292 196 Y HN 0.624 nan 8.280 nan 0.000 0.459 197 G N 1.847 110.512 108.800 -0.225 0.000 2.766 197 G HA2 0.490 4.450 3.960 0.000 0.000 0.297 197 G HA3 0.490 4.450 3.960 0.000 0.000 0.297 197 G C -2.572 172.124 174.900 -0.338 0.000 1.431 197 G CA -0.946 44.041 45.100 -0.189 0.000 1.042 197 G HN 0.888 nan 8.290 nan 0.000 0.542 198 Q N 0.782 120.256 119.800 -0.543 0.000 2.359 198 Q HA 0.736 5.076 4.340 0.000 0.000 0.274 198 Q C -1.766 173.939 176.000 -0.491 0.000 1.074 198 Q CA -0.728 54.799 55.803 -0.460 0.000 0.810 198 Q CB 2.941 31.362 28.738 -0.529 0.000 1.342 198 Q HN 0.483 nan 8.270 nan 0.000 0.427 199 V N 3.298 123.036 119.914 -0.294 0.000 2.789 199 V HA 0.451 4.571 4.120 0.000 0.000 0.311 199 V C -1.211 174.674 176.094 -0.348 0.000 1.073 199 V CA -0.913 61.144 62.300 -0.407 0.000 0.921 199 V CB 1.864 33.303 31.823 -0.641 0.000 1.009 199 V HN 0.770 nan 8.190 nan 0.000 0.426 200 L N 4.854 125.863 121.223 -0.356 0.000 2.262 200 L HA 0.576 4.917 4.340 0.000 0.000 0.288 200 L C -1.068 175.617 176.870 -0.309 0.000 1.035 200 L CA -0.074 54.647 54.840 -0.197 0.000 0.820 200 L CB 0.338 42.353 42.059 -0.074 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.536 122.841 120.300 0.009 0.000 2.308 201 Y HA 0.425 4.975 4.550 0.000 0.000 0.329 201 Y C 1.375 177.275 175.900 -0.001 0.000 1.111 201 Y CA 0.009 58.108 58.100 -0.002 0.000 1.179 201 Y CB 1.465 39.921 38.460 -0.006 0.000 1.201 201 Y HN 0.674 nan 8.280 nan 0.000 0.483 202 T N -2.426 112.203 114.554 0.126 0.000 3.288 202 T HA 0.121 4.471 4.350 0.000 0.000 0.293 202 T C -0.347 174.397 174.700 0.074 0.000 1.008 202 T CA -0.549 61.597 62.100 0.076 0.000 0.929 202 T CB -0.137 68.752 68.868 0.035 0.000 1.152 202 T HN 0.517 nan 8.240 nan 0.000 0.517 203 D N 1.286 121.749 120.400 0.106 0.000 2.255 203 D HA 0.302 4.942 4.640 0.000 0.000 0.249 203 D C 0.743 177.070 176.300 0.045 0.000 1.078 203 D CA -0.357 53.686 54.000 0.072 0.000 0.896 203 D CB 1.976 42.828 40.800 0.087 0.000 1.194 203 D HN 0.030 nan 8.370 nan 0.000 0.429 204 K N 0.645 121.066 120.400 0.036 0.000 2.365 204 K HA 0.041 4.361 4.320 0.000 0.000 0.197 204 K C 0.356 176.979 176.600 0.038 0.000 1.042 204 K CA 0.254 56.560 56.287 0.033 0.000 0.987 204 K CB -0.047 32.471 32.500 0.031 0.000 0.779 204 K HN 0.359 nan 8.250 nan 0.000 0.484 205 T N 1.052 115.627 114.554 0.035 0.000 2.934 205 T HA -0.139 4.211 4.350 0.000 0.000 0.321 205 T C 0.932 175.668 174.700 0.059 0.000 1.080 205 T CA 0.670 62.808 62.100 0.063 0.000 1.132 205 T CB 0.142 69.024 68.868 0.025 0.000 1.039 205 T HN 0.404 nan 8.240 nan 0.000 0.543 206 Y N 1.316 121.592 120.300 -0.040 0.000 2.241 206 Y HA 0.182 4.732 4.550 0.000 0.000 0.286 206 Y C 0.654 176.519 175.900 -0.058 0.000 1.166 206 Y CA 0.502 58.578 58.100 -0.041 0.000 1.203 206 Y CB 0.083 38.522 38.460 -0.036 0.000 0.977 206 Y HN 0.604 nan 8.280 nan 0.000 0.529 207 A N 1.444 123.730 122.820 -0.891 0.000 2.437 207 A HA 0.649 4.970 4.320 0.000 0.000 0.293 207 A C -0.946 176.302 177.584 -0.561 0.000 1.038 207 A CA -0.917 50.635 52.037 -0.809 0.000 0.708 207 A CB 1.056 19.355 19.000 -1.170 0.000 1.251 207 A HN 0.201 nan 8.150 nan 0.000 0.409 208 M N 0.971 120.268 119.600 -0.506 0.000 2.777 208 M HA 0.895 5.375 4.480 0.000 0.000 0.307 208 M C 0.491 176.310 176.300 -0.801 0.000 1.228 208 M CA -0.147 54.748 55.300 -0.674 0.000 0.871 208 M CB 1.655 33.748 32.600 -0.845 0.000 1.721 208 M HN 1.607 nan 8.290 nan 0.000 0.487 209 G N 0.208 108.440 108.800 -0.947 0.000 2.337 209 G HA2 0.453 4.414 3.960 0.000 0.000 0.298 209 G HA3 0.453 4.414 3.960 0.000 0.000 0.298 209 G C -2.013 172.830 174.900 -0.095 0.000 1.335 209 G CA -0.800 43.988 45.100 -0.520 0.000 0.875 209 G HN 1.089 nan 8.290 nan 0.000 0.579 210 H N -2.082 116.996 119.070 0.014 0.000 2.977 210 H HA 0.834 5.390 4.556 0.000 0.000 0.350 210 H C -0.941 174.368 175.328 -0.033 0.000 1.238 210 H CA -1.305 54.749 56.048 0.011 0.000 1.124 210 H CB 1.569 31.354 29.762 0.038 0.000 1.866 210 H HN 0.548 nan 8.280 nan 0.000 0.550 211 L N 1.522 122.784 121.223 0.065 0.000 2.362 211 L HA 0.474 4.814 4.340 0.000 0.000 0.275 211 L C -0.713 176.159 176.870 0.005 0.000 0.998 211 L CA -0.830 54.015 54.840 0.009 0.000 0.820 211 L CB 2.003 44.047 42.059 -0.024 0.000 1.270 211 L HN 0.530 nan 8.230 nan 0.000 0.415 212 I N 3.351 123.949 120.570 0.047 0.000 2.307 212 I HA 0.248 4.418 4.170 0.000 0.000 0.287 212 I C -0.127 176.001 176.117 0.020 0.000 1.054 212 I CA -0.147 61.179 61.300 0.043 0.000 1.218 212 I CB 0.971 39.105 38.000 0.222 0.000 1.398 212 I HN 0.655 nan 8.210 nan 0.000 0.475 213 Q N 5.914 125.707 119.800 -0.012 0.000 2.248 213 Q HA 0.595 4.935 4.340 0.000 0.000 0.263 213 Q C -0.411 175.583 176.000 -0.010 0.000 1.007 213 Q CA -0.976 54.809 55.803 -0.031 0.000 0.877 213 Q CB 2.698 31.406 28.738 -0.049 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.099 121.576 120.500 -0.039 0.000 2.480 214 R HA 0.306 4.646 4.340 0.000 0.000 0.306 214 R C -1.167 175.109 176.300 -0.041 0.000 0.958 214 R CA -0.560 55.515 56.100 -0.042 0.000 0.861 214 R CB 0.907 31.171 30.300 -0.060 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.458 124.833 120.400 -0.042 0.000 2.296 215 K HA 0.190 4.511 4.320 0.000 0.000 0.257 215 K C -0.610 175.959 176.600 -0.052 0.000 1.088 215 K CA -0.459 55.804 56.287 -0.041 0.000 0.980 215 K CB 1.327 33.804 32.500 -0.038 0.000 1.430 215 K HN 0.395 nan 8.250 nan 0.000 0.441 216 K N 1.195 121.570 120.400 -0.042 0.000 2.489 216 K HA -0.061 4.259 4.320 0.000 0.000 0.278 216 K C 1.050 177.617 176.600 -0.055 0.000 1.000 216 K CA -0.195 56.066 56.287 -0.043 0.000 1.012 216 K CB 0.989 33.487 32.500 -0.004 0.000 0.903 216 K HN 0.246 nan 8.250 nan 0.000 0.485 217 V N 3.755 123.610 119.914 -0.100 0.000 2.878 217 V HA -0.073 4.047 4.120 0.000 0.000 0.250 217 V C 0.126 176.222 176.094 0.004 0.000 1.075 217 V CA 0.991 63.229 62.300 -0.103 0.000 1.096 217 V CB -0.193 31.502 31.823 -0.212 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.503 118.515 119.070 -0.085 0.000 2.504 218 H HA 0.615 5.171 4.556 0.000 0.000 0.322 218 H C -0.994 174.207 175.328 -0.212 0.000 1.055 218 H CA -0.761 55.184 56.048 -0.170 0.000 1.231 218 H CB 1.670 31.398 29.762 -0.058 0.000 1.417 218 H HN 0.170 nan 8.280 nan 0.000 0.472 219 V N 4.972 124.709 119.914 -0.295 0.000 2.638 219 V HA 0.298 4.418 4.120 0.000 0.000 0.306 219 V C -0.843 174.958 176.094 -0.489 0.000 1.052 219 V CA -0.814 61.346 62.300 -0.234 0.000 0.885 219 V CB 1.409 33.165 31.823 -0.112 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.923 121.879 119.950 0.010 0.000 2.508 220 F HA 0.783 5.310 4.527 0.000 0.000 0.325 220 F C 1.202 177.002 175.800 0.000 0.000 1.090 220 F CA 0.422 58.421 58.000 -0.002 0.000 0.945 220 F CB 1.809 40.806 39.000 -0.005 0.000 1.156 220 F HN 0.834 nan 8.300 nan 0.000 0.463 221 G N 2.288 111.188 108.800 0.166 0.000 2.684 221 G HA2 -0.398 3.562 3.960 0.000 0.000 0.332 221 G HA3 -0.398 3.562 3.960 0.000 0.000 0.332 221 G C 0.598 175.536 174.900 0.063 0.000 1.306 221 G CA 0.820 45.978 45.100 0.097 0.000 1.002 221 G HN 0.892 nan 8.290 nan 0.000 0.545 222 D N 1.656 122.090 120.400 0.057 0.000 2.352 222 D HA 0.154 4.794 4.640 0.000 0.000 0.236 222 D C 0.738 177.064 176.300 0.044 0.000 1.148 222 D CA 0.514 54.538 54.000 0.040 0.000 0.844 222 D CB -0.315 40.503 40.800 0.031 0.000 0.933 222 D HN 0.676 nan 8.370 nan 0.000 0.507 223 E N 0.166 120.404 120.200 0.064 0.000 2.418 223 E HA 0.170 4.520 4.350 0.000 0.000 0.261 223 E C -0.096 176.526 176.600 0.037 0.000 1.070 223 E CA -0.177 56.261 56.400 0.064 0.000 0.931 223 E CB 1.048 30.812 29.700 0.106 0.000 0.954 223 E HN 0.264 nan 8.360 nan 0.000 0.439 224 L N 1.940 123.181 121.223 0.030 0.000 2.289 224 L HA 0.069 4.410 4.340 0.000 0.000 0.285 224 L C 1.447 178.324 176.870 0.011 0.000 1.049 224 L CA -0.195 54.655 54.840 0.017 0.000 0.804 224 L CB 1.444 43.511 42.059 0.013 0.000 1.195 224 L HN 0.612 nan 8.230 nan 0.000 0.428 225 S N 2.714 118.415 115.700 0.001 0.000 2.453 225 S HA -0.015 4.455 4.470 0.000 0.000 0.231 225 S C 0.301 174.893 174.600 -0.013 0.000 1.005 225 S CA 0.163 58.359 58.200 -0.008 0.000 0.949 225 S CB -0.062 63.129 63.200 -0.016 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.150 123.366 121.223 -0.012 0.000 2.305 226 L HA 0.646 4.986 4.340 0.000 0.000 0.284 226 L C -1.145 175.711 176.870 -0.023 0.000 1.013 226 L CA -0.565 54.263 54.840 -0.021 0.000 0.819 226 L CB 1.823 43.869 42.059 -0.021 0.000 1.227 226 L HN 0.022 nan 8.230 nan 0.000 0.417 227 V N 3.354 123.247 119.914 -0.036 0.000 2.604 227 V HA 0.492 4.612 4.120 0.000 0.000 0.305 227 V C -0.063 175.987 176.094 -0.074 0.000 1.043 227 V CA -0.615 61.656 62.300 -0.049 0.000 0.888 227 V CB 2.154 33.945 31.823 -0.053 0.000 0.995 227 V HN 0.765 nan 8.190 nan 0.000 0.429 228 T N 6.072 120.578 114.554 -0.080 0.000 2.727 228 T HA 0.399 4.749 4.350 0.000 0.000 0.298 228 T C 1.181 175.765 174.700 -0.192 0.000 0.942 228 T CA -0.194 61.846 62.100 -0.101 0.000 0.997 228 T CB 0.786 69.616 68.868 -0.063 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.305 123.349 121.223 -0.300 0.000 2.068 229 L HA 0.270 4.610 4.340 0.000 0.000 0.204 229 L C -0.146 176.113 176.870 -1.018 0.000 1.076 229 L CA 1.132 55.530 54.840 -0.737 0.000 0.753 229 L CB 0.032 41.549 42.059 -0.903 0.000 0.910 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -1.062 118.879 119.950 -0.014 0.000 2.619 230 F HA 0.497 5.024 4.527 0.000 0.000 0.308 230 F C -0.294 175.473 175.800 -0.055 0.000 1.097 230 F CA -1.040 56.944 58.000 -0.026 0.000 0.953 230 F CB 1.455 40.438 39.000 -0.028 0.000 1.287 230 F HN -0.148 nan 8.300 nan 0.000 0.446 231 R N 0.828 121.389 120.500 0.103 0.000 2.574 231 R HA 0.814 5.154 4.340 0.000 0.000 0.288 231 R C -1.979 174.255 176.300 -0.110 0.000 1.004 231 R CA -0.520 55.557 56.100 -0.039 0.000 0.895 231 R CB 1.430 31.700 30.300 -0.051 0.000 1.191 231 R HN 0.797 nan 8.270 nan 0.000 0.444 232 c N 4.606 123.021 118.600 -0.308 0.000 2.358 232 c HA 0.791 5.361 4.570 0.000 0.000 0.342 232 c C -0.126 173.783 174.090 -0.301 0.000 1.234 232 c CA -0.521 55.620 56.329 -0.313 0.000 1.969 232 c CB 0.394 42.595 42.510 -0.516 0.000 2.346 232 c HN 0.915 nan 8.230 nan 0.000 0.525 233 I N 4.993 125.446 120.570 -0.196 0.000 2.680 233 I HA 0.402 4.573 4.170 0.000 0.000 0.291 233 I C -1.726 174.285 176.117 -0.176 0.000 1.244 233 I CA -0.138 61.029 61.300 -0.221 0.000 1.042 233 I CB 1.743 39.627 38.000 -0.193 0.000 1.277 233 I HN 0.578 nan 8.210 nan 0.000 0.423 234 Q N 5.610 125.272 119.800 -0.230 0.000 2.347 234 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 234 Q C -1.263 174.618 176.000 -0.199 0.000 1.064 234 Q CA -0.872 54.834 55.803 -0.162 0.000 0.800 234 Q CB 2.657 31.337 28.738 -0.097 0.000 1.304 234 Q HN 0.607 nan 8.270 nan 0.000 0.438 235 N N 2.255 120.875 118.700 -0.134 0.000 2.520 235 N HA 0.287 5.027 4.740 0.000 0.000 0.273 235 N C -0.336 175.125 175.510 -0.081 0.000 1.155 235 N CA 0.193 53.169 53.050 -0.124 0.000 0.967 235 N CB 0.712 39.167 38.487 -0.053 0.000 1.092 235 N HN 0.388 nan 8.380 nan 0.000 0.457 236 M N 2.411 121.966 119.600 -0.076 0.000 2.578 236 M HA 0.501 4.981 4.480 0.000 0.000 0.321 236 M C -1.969 174.335 176.300 0.007 0.000 1.182 236 M CA -2.018 53.264 55.300 -0.029 0.000 0.965 236 M CB 1.078 33.657 32.600 -0.035 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.362 nan 4.420 nan 0.000 0.297 237 P C -0.417 176.900 177.300 0.027 0.000 1.307 237 P CA -0.229 62.885 63.100 0.023 0.000 0.773 237 P CB 1.333 33.046 31.700 0.021 0.000 1.265 238 E N -1.239 118.977 120.200 0.026 0.000 2.472 238 E HA 0.077 4.428 4.350 0.000 0.000 0.196 238 E C -0.172 176.441 176.600 0.022 0.000 1.033 238 E CA 0.419 56.834 56.400 0.025 0.000 0.886 238 E CB 0.254 29.968 29.700 0.022 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.037 113.529 114.554 0.021 0.000 2.881 239 T HA 0.457 4.807 4.350 0.000 0.000 0.291 239 T C 0.053 174.765 174.700 0.021 0.000 0.990 239 T CA -0.829 61.283 62.100 0.019 0.000 0.976 239 T CB 1.172 70.050 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.622 121.858 121.223 0.022 0.000 3.573 240 L HA -0.095 4.245 4.340 0.000 0.000 0.578 240 L C -2.444 174.443 176.870 0.029 0.000 1.299 240 L CA -0.601 54.254 54.840 0.024 0.000 0.914 240 L CB -1.490 40.581 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.230 nan 4.420 nan 0.000 0.271 241 P C -0.437 176.894 177.300 0.052 0.000 1.233 241 P CA 0.158 63.283 63.100 0.042 0.000 0.764 241 P CB 0.588 32.315 31.700 0.046 0.000 0.825 242 N N 2.281 121.014 118.700 0.056 0.000 2.751 242 N HA 0.208 4.948 4.740 0.000 0.000 0.234 242 N C -1.336 174.218 175.510 0.073 0.000 1.403 242 N CA -0.473 52.613 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 0.186 nan 8.380 nan 0.000 0.532 243 N N 0.530 119.295 118.700 0.108 0.000 2.354 243 N HA 0.347 5.087 4.740 0.000 0.000 0.287 243 N C -0.641 174.979 175.510 0.183 0.000 1.016 243 N CA -0.369 52.755 53.050 0.122 0.000 0.871 243 N CB 1.690 40.237 38.487 0.101 0.000 1.299 243 N HN 0.414 nan 8.380 nan 0.000 0.482 244 S N 0.345 116.131 115.700 0.144 0.000 2.672 244 S HA 0.577 5.047 4.470 0.000 0.000 0.276 244 S C -0.161 174.564 174.600 0.208 0.000 1.207 244 S CA -0.556 57.733 58.200 0.150 0.000 1.002 244 S CB 1.404 64.670 63.200 0.111 0.000 0.998 244 S HN 0.550 nan 8.310 nan 0.000 0.542 245 c N 2.494 121.247 118.600 0.255 0.000 2.505 245 c HA 0.650 5.220 4.570 0.000 0.000 0.342 245 c C -1.423 172.862 174.090 0.325 0.000 1.121 245 c CA -0.586 55.915 56.329 0.287 0.000 1.306 245 c CB -0.141 42.591 42.510 0.370 0.000 1.897 245 c HN 0.910 nan 8.230 nan 0.000 0.446 246 Y N 3.750 124.125 120.300 0.125 0.000 2.429 246 Y HA 0.770 5.321 4.550 0.000 0.000 0.342 246 Y C -0.155 175.801 175.900 0.094 0.000 1.004 246 Y CA -0.069 58.102 58.100 0.118 0.000 1.075 246 Y CB 1.737 40.265 38.460 0.113 0.000 1.214 246 Y HN 0.621 nan 8.280 nan 0.000 0.455 247 S N 3.599 119.122 115.700 -0.295 0.000 2.535 247 S HA 0.902 5.372 4.470 0.000 0.000 0.272 247 S C -1.853 172.441 174.600 -0.511 0.000 1.149 247 S CA 0.019 58.108 58.200 -0.185 0.000 0.888 247 S CB 0.790 63.944 63.200 -0.077 0.000 1.110 247 S HN 1.294 nan 8.310 nan 0.000 0.463 248 A N 2.219 124.776 122.820 -0.438 0.000 2.589 248 A HA 0.971 5.291 4.320 0.000 0.000 0.296 248 A C -0.128 176.949 177.584 -0.845 0.000 1.062 248 A CA -0.122 51.492 52.037 -0.705 0.000 0.686 248 A CB 1.169 19.903 19.000 -0.443 0.000 1.282 248 A HN 1.575 nan 8.150 nan 0.000 0.404 249 G N -0.337 107.689 108.800 -1.290 0.000 2.606 249 G HA2 0.598 4.558 3.960 0.000 0.000 0.300 249 G HA3 0.598 4.558 3.960 0.000 0.000 0.300 249 G C -1.486 173.386 174.900 -0.047 0.000 1.360 249 G CA -0.598 44.114 45.100 -0.647 0.000 0.783 249 G HN 0.775 nan 8.290 nan 0.000 0.484 250 I N 0.622 121.414 120.570 0.370 0.000 2.460 250 I HA 0.676 4.846 4.170 0.000 0.000 0.298 250 I C 0.362 176.761 176.117 0.471 0.000 0.989 250 I CA -0.674 60.884 61.300 0.431 0.000 1.173 250 I CB 1.876 40.088 38.000 0.353 0.000 1.338 250 I HN 0.732 nan 8.210 nan 0.000 0.456 251 A N 4.705 127.785 122.820 0.434 0.000 2.572 251 A HA 0.688 5.008 4.320 0.000 0.000 0.295 251 A C -1.207 176.589 177.584 0.352 0.000 1.072 251 A CA -0.761 51.474 52.037 0.330 0.000 0.691 251 A CB 1.842 20.968 19.000 0.210 0.000 1.291 251 A HN 0.597 nan 8.150 nan 0.000 0.404 252 K N 1.328 121.868 120.400 0.235 0.000 2.234 252 K HA 0.689 5.009 4.320 0.000 0.000 0.277 252 K C -1.432 175.194 176.600 0.043 0.000 1.038 252 K CA 0.050 56.367 56.287 0.050 0.000 0.888 252 K CB 0.250 32.700 32.500 -0.084 0.000 1.091 252 K HN 0.556 nan 8.250 nan 0.000 0.467 253 L N 2.905 124.181 121.223 0.087 0.000 2.346 253 L HA 0.504 4.844 4.340 0.000 0.000 0.274 253 L C -0.306 176.565 176.870 0.002 0.000 1.007 253 L CA -1.187 53.651 54.840 -0.002 0.000 0.818 253 L CB 2.003 43.950 42.059 -0.186 0.000 1.284 253 L HN 0.658 nan 8.230 nan 0.000 0.424 254 E N 1.324 121.487 120.200 -0.063 0.000 2.214 254 E HA 0.131 4.481 4.350 0.000 0.000 0.274 254 E C -0.610 175.923 176.600 -0.111 0.000 0.977 254 E CA -0.551 55.802 56.400 -0.079 0.000 0.827 254 E CB 1.357 30.980 29.700 -0.128 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.193 122.343 120.200 -0.083 0.000 2.498 255 E HA 0.094 4.444 4.350 0.000 0.000 0.252 255 E C 0.224 176.741 176.600 -0.138 0.000 1.025 255 E CA 1.103 57.456 56.400 -0.078 0.000 0.938 255 E CB -0.304 29.374 29.700 -0.037 0.000 0.947 255 E HN 0.781 nan 8.360 nan 0.000 0.478 256 G N 4.264 112.987 108.800 -0.127 0.000 2.284 256 G HA2 -0.179 3.781 3.960 0.000 0.000 0.201 256 G HA3 -0.179 3.781 3.960 0.000 0.000 0.201 256 G C -0.132 174.686 174.900 -0.138 0.000 0.998 256 G CA -0.087 44.933 45.100 -0.133 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.328 121.636 120.400 -0.154 0.000 2.357 257 D HA 0.533 5.173 4.640 0.000 0.000 0.242 257 D C 0.479 176.700 176.300 -0.133 0.000 1.153 257 D CA 0.425 54.343 54.000 -0.138 0.000 0.918 257 D CB 0.826 41.539 40.800 -0.145 0.000 1.181 257 D HN 0.536 nan 8.370 nan 0.000 0.435 258 E N 0.172 120.310 120.200 -0.103 0.000 2.293 258 E HA 0.472 4.822 4.350 0.000 0.000 0.270 258 E C -0.675 175.890 176.600 -0.058 0.000 0.879 258 E CA -0.687 55.661 56.400 -0.086 0.000 0.756 258 E CB 2.106 31.773 29.700 -0.054 0.000 1.208 258 E HN 0.177 nan 8.360 nan 0.000 0.428 259 L N 2.772 123.968 121.223 -0.044 0.000 2.317 259 L HA 0.434 4.774 4.340 0.000 0.000 0.281 259 L C -0.318 176.675 176.870 0.206 0.000 1.024 259 L CA -0.634 54.240 54.840 0.056 0.000 0.810 259 L CB 1.368 43.431 42.059 0.006 0.000 1.240 259 L HN 0.554 nan 8.230 nan 0.000 0.427 260 Q N 3.256 123.180 119.800 0.208 0.000 2.379 260 Q HA 0.634 4.974 4.340 0.000 0.000 0.278 260 Q C -1.549 174.404 176.000 -0.078 0.000 1.068 260 Q CA -0.875 55.038 55.803 0.183 0.000 0.816 260 Q CB 3.022 31.877 28.738 0.196 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.936 122.992 121.223 -0.278 0.000 2.298 261 L HA 0.869 5.209 4.340 0.000 0.000 0.284 261 L C -1.347 175.373 176.870 -0.250 0.000 1.013 261 L CA -0.518 54.053 54.840 -0.448 0.000 0.824 261 L CB 1.211 42.748 42.059 -0.870 0.000 1.221 261 L HN 0.922 nan 8.230 nan 0.000 0.418 262 A N 6.353 128.985 122.820 -0.313 0.000 2.342 262 A HA 0.699 5.019 4.320 0.000 0.000 0.323 262 A C -0.746 176.686 177.584 -0.253 0.000 1.125 262 A CA -0.578 51.100 52.037 -0.597 0.000 0.785 262 A CB 1.030 19.548 19.000 -0.803 0.000 1.221 262 A HN 0.716 nan 8.150 nan 0.000 0.463 263 I N 4.119 124.547 120.570 -0.237 0.000 2.306 263 I HA 0.271 4.442 4.170 0.000 0.000 0.288 263 I C -1.916 174.237 176.117 0.060 0.000 1.036 263 I CA -1.940 59.362 61.300 0.003 0.000 1.221 263 I CB 1.858 39.891 38.000 0.054 0.000 1.385 263 I HN 0.439 nan 8.210 nan 0.000 0.472 264 P HA 0.131 nan 4.420 nan 0.000 0.235 264 P C -0.615 176.603 177.300 -0.137 0.000 1.765 264 P CA 0.092 63.171 63.100 -0.034 0.000 1.034 264 P CB -0.081 31.627 31.700 0.012 0.000 1.984 265 R N 0.844 121.286 120.500 -0.096 0.000 2.561 265 R HA 0.276 4.616 4.340 0.000 0.000 0.266 265 R C -0.443 175.831 176.300 -0.044 0.000 1.091 265 R CA -0.736 55.321 56.100 -0.072 0.000 0.927 265 R CB 1.768 32.047 30.300 -0.036 0.000 1.240 265 R HN 0.248 nan 8.270 nan 0.000 0.449 266 E N 2.165 122.340 120.200 -0.042 0.000 2.344 266 E HA 0.003 4.353 4.350 0.000 0.000 0.270 266 E C -0.030 176.573 176.600 0.004 0.000 1.021 266 E CA -0.068 56.324 56.400 -0.014 0.000 0.887 266 E CB 0.438 30.127 29.700 -0.018 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.571 120.281 118.700 0.016 0.000 2.688 267 N HA -0.217 4.523 4.740 0.000 0.000 0.258 267 N C -1.144 174.376 175.510 0.016 0.000 1.016 267 N CA 0.542 53.602 53.050 0.015 0.000 0.747 267 N CB -0.581 37.913 38.487 0.011 0.000 0.895 267 N HN 0.562 nan 8.380 nan 0.000 0.543 268 A N 1.344 124.177 122.820 0.021 0.000 2.498 268 A HA 0.124 4.444 4.320 0.000 0.000 0.239 268 A C 0.684 178.287 177.584 0.032 0.000 1.068 268 A CA 0.258 52.321 52.037 0.042 0.000 0.766 268 A CB 0.382 19.424 19.000 0.070 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.675 121.508 119.800 0.055 0.000 2.503 269 Q HA 0.411 4.751 4.340 0.000 0.000 0.227 269 Q C -0.183 175.834 176.000 0.029 0.000 1.109 269 Q CA 0.178 56.002 55.803 0.034 0.000 0.922 269 Q CB 0.357 29.118 28.738 0.039 0.000 1.249 269 Q HN 0.723 nan 8.270 nan 0.000 0.530 270 I N -2.406 118.139 120.570 -0.041 0.000 3.170 270 I HA 0.685 4.855 4.170 0.000 0.000 0.312 270 I C -0.069 175.983 176.117 -0.107 0.000 1.085 270 I CA -1.142 60.081 61.300 -0.129 0.000 0.999 270 I CB 2.114 39.959 38.000 -0.259 0.000 1.233 270 I HN 0.109 nan 8.210 nan 0.000 0.467 271 S N 1.446 117.069 115.700 -0.127 0.000 2.541 271 S HA 0.566 5.037 4.470 0.000 0.000 0.283 271 S C 0.045 174.592 174.600 -0.087 0.000 1.196 271 S CA -0.783 57.371 58.200 -0.076 0.000 1.062 271 S CB 0.880 64.052 63.200 -0.046 0.000 1.009 271 S HN 0.624 nan 8.310 nan 0.000 0.502 272 L N 3.185 124.374 121.223 -0.057 0.000 2.928 272 L HA 0.352 4.692 4.340 0.000 0.000 0.246 272 L C -0.354 176.519 176.870 0.005 0.000 1.239 272 L CA -0.259 54.549 54.840 -0.054 0.000 1.035 272 L CB 0.023 42.040 42.059 -0.070 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.765 121.182 120.400 0.029 0.000 2.351 273 D HA 0.102 4.742 4.640 0.000 0.000 0.251 273 D C 1.256 177.632 176.300 0.126 0.000 1.137 273 D CA 0.128 54.167 54.000 0.066 0.000 0.879 273 D CB 2.246 43.083 40.800 0.061 0.000 1.181 273 D HN 0.173 nan 8.370 nan 0.000 0.448 274 G N 1.842 110.728 108.800 0.144 0.000 2.586 274 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 274 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 274 G C 0.838 175.892 174.900 0.257 0.000 1.128 274 G CA 0.296 45.524 45.100 0.213 0.000 0.774 274 G HN 0.501 nan 8.290 nan 0.000 0.543 275 D N -0.756 119.771 120.400 0.212 0.000 2.349 275 D HA 0.092 4.732 4.640 0.000 0.000 0.214 275 D C 1.438 177.945 176.300 0.344 0.000 1.063 275 D CA -0.075 54.054 54.000 0.215 0.000 0.847 275 D CB 0.417 41.291 40.800 0.124 0.000 0.933 275 D HN 0.171 nan 8.370 nan 0.000 0.513 276 V N -0.617 119.503 119.914 0.343 0.000 3.408 276 V HA 0.179 4.300 4.120 0.000 0.000 0.263 276 V C -0.243 175.921 176.094 0.117 0.000 1.503 276 V CA 0.739 63.191 62.300 0.254 0.000 1.046 276 V CB 0.995 32.893 31.823 0.125 0.000 0.851 276 V HN 0.124 nan 8.190 nan 0.000 0.435 277 T N 3.041 117.699 114.554 0.174 0.000 2.963 277 T HA 0.612 4.962 4.350 0.000 0.000 0.328 277 T C -0.970 173.933 174.700 0.340 0.000 1.048 277 T CA -0.178 61.946 62.100 0.039 0.000 1.033 277 T CB 0.468 69.324 68.868 -0.020 0.000 1.010 277 T HN 0.326 nan 8.240 nan 0.000 0.469 278 F N 1.099 121.215 119.950 0.278 0.000 2.664 278 F HA 0.929 5.456 4.527 0.000 0.000 0.317 278 F C -1.748 174.046 175.800 -0.010 0.000 1.108 278 F CA -2.045 56.083 58.000 0.213 0.000 0.957 278 F CB 1.403 40.519 39.000 0.193 0.000 1.365 278 F HN 0.328 nan 8.300 nan 0.000 0.475 279 F N 0.749 120.478 119.950 -0.369 0.000 2.588 279 F HA 0.823 5.350 4.527 0.000 0.000 0.318 279 F C -0.789 174.577 175.800 -0.723 0.000 1.155 279 F CA -1.136 56.441 58.000 -0.706 0.000 0.967 279 F CB 1.791 40.039 39.000 -1.254 0.000 1.236 279 F HN 0.992 nan 8.300 nan 0.000 0.455 280 G N 2.529 110.573 108.800 -1.260 0.000 2.677 280 G HA2 0.837 4.797 3.960 0.000 0.000 0.291 280 G HA3 0.837 4.797 3.960 0.000 0.000 0.291 280 G C -2.368 171.823 174.900 -1.181 0.000 1.435 280 G CA -0.409 43.926 45.100 -1.275 0.000 0.826 280 G HN 1.145 nan 8.290 nan 0.000 0.491 281 A N -0.392 122.109 122.820 -0.533 0.000 2.475 281 A HA 0.827 5.147 4.320 0.000 0.000 0.301 281 A C -1.661 176.030 177.584 0.179 0.000 1.059 281 A CA -0.617 51.332 52.037 -0.147 0.000 0.710 281 A CB 2.074 20.924 19.000 -0.249 0.000 1.288 281 A HN 1.715 nan 8.150 nan 0.000 0.408 282 L N 1.021 122.480 121.223 0.393 0.000 2.385 282 L HA 0.646 4.986 4.340 0.000 0.000 0.273 282 L C -0.287 176.781 176.870 0.330 0.000 0.990 282 L CA -0.371 54.692 54.840 0.371 0.000 0.821 282 L CB 1.753 44.060 42.059 0.414 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.194 125.674 120.400 0.134 0.000 2.258 283 K HA 0.502 4.822 4.320 0.000 0.000 0.284 283 K C -1.005 175.497 176.600 -0.164 0.000 1.051 283 K CA -0.481 55.625 56.287 -0.302 0.000 0.923 283 K CB 0.580 32.812 32.500 -0.446 0.000 1.046 283 K HN 0.751 nan 8.250 nan 0.000 0.474 284 L N 5.150 126.276 121.223 -0.160 0.000 2.436 284 L HA 0.225 4.566 4.340 0.000 0.000 0.265 284 L C 0.611 177.440 176.870 -0.069 0.000 1.168 284 L CA -0.665 54.144 54.840 -0.051 0.000 0.815 284 L CB 0.470 42.540 42.059 0.019 0.000 1.109 284 L HN 0.596 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.824 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