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_I 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 0.000 176.095 176.094 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 3.537 118.094 114.554 0.005 0.000 2.900 143 T HA 0.485 4.835 4.350 -0.000 0.000 0.295 143 T C -0.697 174.009 174.700 0.012 0.000 1.044 143 T CA -0.528 61.578 62.100 0.011 0.000 0.995 143 T CB 2.396 71.275 68.868 0.019 0.000 1.072 143 T HN 0.686 nan 8.240 nan 0.000 0.473 144 Q N 2.419 122.231 119.800 0.019 0.000 2.377 144 Q HA 0.226 4.566 4.340 -0.000 0.000 0.249 144 Q C -0.668 175.367 176.000 0.058 0.000 1.005 144 Q CA -0.668 55.149 55.803 0.023 0.000 0.912 144 Q CB 0.601 29.355 28.738 0.026 0.000 1.223 144 Q HN 0.516 nan 8.270 nan 0.000 0.459 145 D N 1.715 122.147 120.400 0.053 0.000 2.357 145 D HA 0.253 4.893 4.640 -0.000 0.000 0.242 145 D C -0.094 176.281 176.300 0.126 0.000 1.153 145 D CA 0.033 54.086 54.000 0.089 0.000 0.918 145 D CB 0.817 41.665 40.800 0.081 0.000 1.181 145 D HN 0.610 nan 8.370 nan 0.000 0.435 146 C N -0.161 119.216 119.300 0.129 0.000 3.289 146 C HA 0.749 5.209 4.460 -0.000 0.000 0.354 146 C C -1.230 173.699 174.990 -0.101 0.000 1.201 146 C CA -1.173 57.907 59.018 0.105 0.000 1.199 146 C CB 0.034 27.905 27.740 0.219 0.000 1.511 146 C HN 0.689 nan 8.230 nan 0.000 0.506 147 L N 1.371 122.433 121.223 -0.268 0.000 2.445 147 L HA 0.803 5.143 4.340 -0.000 0.000 0.262 147 L C -0.983 175.509 176.870 -0.629 0.000 0.974 147 L CA -0.076 54.435 54.840 -0.548 0.000 0.822 147 L CB 2.024 43.866 42.059 -0.361 0.000 1.339 147 L HN 1.037 nan 8.230 nan 0.000 0.409 148 Q N 3.725 123.040 119.800 -0.808 0.000 2.372 148 Q HA 0.692 5.032 4.340 -0.000 0.000 0.273 148 Q C -2.098 173.706 176.000 -0.327 0.000 1.078 148 Q CA -0.712 54.798 55.803 -0.488 0.000 0.806 148 Q CB 2.391 30.981 28.738 -0.247 0.000 1.332 148 Q HN 0.724 nan 8.270 nan 0.000 0.435 149 L N 4.415 125.470 121.223 -0.282 0.000 2.341 149 L HA 0.705 5.045 4.340 -0.000 0.000 0.267 149 L C -0.419 176.500 176.870 0.082 0.000 1.009 149 L CA -1.057 53.694 54.840 -0.149 0.000 0.819 149 L CB 1.974 43.796 42.059 -0.395 0.000 1.323 149 L HN 0.668 nan 8.230 nan 0.000 0.425 150 I N -0.922 119.845 120.570 0.328 0.000 2.828 150 I HA 0.819 4.989 4.170 -0.000 0.000 0.302 150 I C -0.002 176.460 176.117 0.574 0.000 1.101 150 I CA -1.026 60.562 61.300 0.480 0.000 1.031 150 I CB 2.071 40.256 38.000 0.307 0.000 1.231 150 I HN 0.622 nan 8.210 nan 0.000 0.427 151 A N 2.443 125.536 122.820 0.454 0.000 2.540 151 A HA 0.107 4.427 4.320 -0.000 0.000 0.239 151 A C -0.282 177.354 177.584 0.087 0.000 1.061 151 A CA 0.286 52.392 52.037 0.114 0.000 0.758 151 A CB -0.143 18.847 19.000 -0.016 0.000 0.991 151 A HN 0.802 nan 8.150 nan 0.000 0.502 152 D N 1.741 122.146 120.400 0.008 0.000 2.467 152 D HA 0.289 4.929 4.640 -0.000 0.000 0.220 152 D C 1.220 177.511 176.300 -0.015 0.000 1.103 152 D CA 0.332 54.344 54.000 0.021 0.000 0.886 152 D CB 0.366 41.180 40.800 0.024 0.000 1.025 152 D HN 0.382 nan 8.370 nan 0.000 0.514 153 S N 2.686 118.387 115.700 0.002 0.000 2.537 153 S HA -0.114 4.356 4.470 -0.000 0.000 0.240 153 S C 1.113 175.708 174.600 -0.008 0.000 0.981 153 S CA 0.380 58.575 58.200 -0.008 0.000 0.948 153 S CB -0.001 63.203 63.200 0.006 0.000 0.759 153 S HN 0.467 nan 8.310 nan 0.000 0.531 154 E N 1.094 121.292 120.200 -0.003 0.000 2.479 154 E HA 0.186 4.536 4.350 -0.000 0.000 0.193 154 E C -0.127 176.467 176.600 -0.010 0.000 1.049 154 E CA 0.264 56.663 56.400 -0.002 0.000 0.870 154 E CB 0.383 30.087 29.700 0.007 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.118 116.659 114.554 -0.022 0.000 2.907 155 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 155 T C -2.592 172.083 174.700 -0.042 0.000 1.043 155 T CA -1.345 60.738 62.100 -0.029 0.000 1.003 155 T CB 2.679 71.527 68.868 -0.033 0.000 1.084 155 T HN -0.066 nan 8.240 nan 0.000 0.483 156 P HA 0.273 nan 4.420 nan 0.000 0.284 156 P C -0.184 177.085 177.300 -0.051 0.000 1.258 156 P CA -0.471 62.605 63.100 -0.039 0.000 0.824 156 P CB 0.324 32.009 31.700 -0.025 0.000 1.038 157 T N -0.138 114.383 114.554 -0.056 0.000 2.946 157 T HA 0.176 4.526 4.350 -0.000 0.000 0.311 157 T C 0.697 175.384 174.700 -0.021 0.000 1.063 157 T CA -0.324 61.740 62.100 -0.060 0.000 1.139 157 T CB -0.292 68.545 68.868 -0.053 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.931 123.502 120.570 0.002 0.000 2.371 158 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 158 I C 0.544 176.730 176.117 0.115 0.000 1.028 158 I CA -0.648 60.674 61.300 0.037 0.000 1.345 158 I CB 0.878 38.889 38.000 0.018 0.000 1.407 158 I HN 0.528 nan 8.210 nan 0.000 0.501 159 Q N 6.920 126.768 119.800 0.081 0.000 2.314 159 Q HA 0.379 4.719 4.340 -0.000 0.000 0.259 159 Q C -0.576 175.493 176.000 0.115 0.000 0.951 159 Q CA -0.345 55.524 55.803 0.110 0.000 0.909 159 Q CB 2.085 30.860 28.738 0.060 0.000 1.236 159 Q HN 0.516 nan 8.270 nan 0.000 0.444 160 K N 0.887 121.408 120.400 0.201 0.000 3.309 160 K HA 0.280 4.600 4.320 -0.000 0.000 0.187 160 K C -0.289 176.436 176.600 0.208 0.000 1.085 160 K CA -0.271 56.119 56.287 0.172 0.000 0.867 160 K CB 1.037 33.627 32.500 0.149 0.000 0.846 160 K HN 0.927 nan 8.250 nan 0.000 0.522 161 G N 1.005 109.885 108.800 0.133 0.000 3.106 161 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.352 161 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.352 161 G C 0.382 175.325 174.900 0.070 0.000 0.563 161 G CA 0.383 45.535 45.100 0.086 0.000 0.945 161 G HN 0.365 nan 8.290 nan 0.000 0.470 162 S N 0.229 115.907 115.700 -0.037 0.000 1.811 162 S HA -0.266 4.204 4.470 -0.000 0.000 0.234 162 S C 0.809 175.218 174.600 -0.320 0.000 0.947 162 S CA 2.105 60.168 58.200 -0.228 0.000 1.485 162 S CB -1.249 61.724 63.200 -0.378 0.000 1.892 162 S HN 1.358 nan 8.310 nan 0.000 0.542 163 Y N 1.011 121.338 120.300 0.045 0.000 2.528 163 Y HA 0.637 5.187 4.550 -0.000 0.000 0.335 163 Y C 0.524 176.433 175.900 0.016 0.000 1.093 163 Y CA -0.611 57.480 58.100 -0.016 0.000 1.134 163 Y CB 1.710 40.159 38.460 -0.018 0.000 1.253 163 Y HN -0.005 nan 8.280 nan 0.000 0.478 164 T N 2.949 117.533 114.554 0.051 0.000 2.841 164 T HA 0.493 4.843 4.350 -0.000 0.000 0.285 164 T C -1.283 173.324 174.700 -0.154 0.000 0.991 164 T CA -0.680 61.446 62.100 0.044 0.000 0.966 164 T CB 0.253 69.126 68.868 0.008 0.000 0.962 164 T HN 0.204 nan 8.240 nan 0.000 0.438 165 F N 1.625 121.548 119.950 -0.046 0.000 2.450 165 F HA 0.556 5.083 4.527 -0.000 0.000 0.332 165 F C 0.331 175.977 175.800 -0.256 0.000 1.093 165 F CA -1.154 56.774 58.000 -0.120 0.000 1.003 165 F CB 1.187 40.132 39.000 -0.092 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.796 124.520 119.914 -0.316 0.000 2.583 166 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 166 V C -1.988 173.579 176.094 -0.877 0.000 1.051 166 V CA -1.602 60.281 62.300 -0.696 0.000 1.010 166 V CB 0.909 32.010 31.823 -1.203 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.135 nan 4.420 nan 0.000 0.280 167 P C -0.908 176.166 177.300 -0.377 0.000 1.300 167 P CA -0.347 62.533 63.100 -0.367 0.000 0.785 167 P CB 0.248 31.836 31.700 -0.187 0.000 0.874 168 W N 4.087 125.412 121.300 0.041 0.000 2.251 168 W HA 0.460 5.120 4.660 -0.000 0.000 0.329 168 W C 0.116 176.656 176.519 0.036 0.000 1.234 168 W CA -0.793 56.582 57.345 0.049 0.000 1.228 168 W CB 0.818 30.323 29.460 0.075 0.000 1.135 168 W HN 0.205 nan 8.180 nan 0.000 0.576 169 L N 3.799 125.239 121.223 0.362 0.000 2.410 169 L HA 0.468 4.808 4.340 -0.000 0.000 0.270 169 L C -0.973 176.000 176.870 0.172 0.000 0.983 169 L CA -1.081 53.880 54.840 0.202 0.000 0.822 169 L CB 1.319 43.472 42.059 0.157 0.000 1.285 169 L HN 0.366 nan 8.230 nan 0.000 0.409 170 L N 3.371 124.655 121.223 0.102 0.000 2.534 170 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 170 L C 1.207 178.117 176.870 0.067 0.000 1.178 170 L CA 1.034 55.901 54.840 0.045 0.000 0.907 170 L CB 0.992 43.062 42.059 0.018 0.000 1.164 170 L HN 0.901 nan 8.230 nan 0.000 0.482 171 S N 5.160 120.891 115.700 0.051 0.000 2.356 171 S HA 0.197 4.667 4.470 -0.000 0.000 0.219 171 S C 0.056 174.800 174.600 0.241 0.000 1.036 171 S CA 0.724 59.009 58.200 0.141 0.000 0.965 171 S CB -0.054 63.245 63.200 0.166 0.000 0.864 171 S HN 0.688 nan 8.310 nan 0.000 0.471 172 F N -0.245 119.711 119.950 0.009 0.000 2.725 172 F HA 0.607 5.134 4.527 -0.000 0.000 0.311 172 F C -1.388 174.411 175.800 -0.001 0.000 1.121 172 F CA -1.200 56.804 58.000 0.007 0.000 0.978 172 F CB 0.912 39.917 39.000 0.009 0.000 1.274 172 F HN -0.053 nan 8.300 nan 0.000 0.440 173 K N 3.806 124.233 120.400 0.045 0.000 2.507 173 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 173 K C -1.715 174.975 176.600 0.149 0.000 0.943 173 K CA -0.751 55.498 56.287 -0.064 0.000 0.808 173 K CB 1.936 34.406 32.500 -0.051 0.000 1.142 173 K HN 1.017 nan 8.250 nan 0.000 0.426 174 R N 3.071 123.671 120.500 0.167 0.000 2.534 174 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 174 R C -0.341 176.026 176.300 0.111 0.000 0.961 174 R CA 0.479 56.701 56.100 0.203 0.000 0.871 174 R CB 1.511 32.005 30.300 0.323 0.000 1.170 174 R HN 0.956 nan 8.270 nan 0.000 0.446 175 G N 1.428 110.278 108.800 0.082 0.000 2.615 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 175 G C 0.043 174.969 174.900 0.044 0.000 1.339 175 G CA 0.017 45.153 45.100 0.059 0.000 0.884 175 G HN 0.761 nan 8.290 nan 0.000 0.559 176 S N -1.697 114.028 115.700 0.041 0.000 2.733 176 S HA 0.596 5.066 4.470 -0.000 0.000 0.247 176 S C 1.981 176.604 174.600 0.039 0.000 1.043 176 S CA 1.105 59.323 58.200 0.031 0.000 1.066 176 S CB 0.876 64.092 63.200 0.026 0.000 1.045 176 S HN 2.120 nan 8.310 nan 0.000 0.586 177 A N 1.490 124.350 122.820 0.066 0.000 2.016 177 A HA 0.486 4.806 4.320 -0.000 0.000 0.217 177 A C 0.722 178.359 177.584 0.089 0.000 1.162 177 A CA 0.549 52.654 52.037 0.113 0.000 0.662 177 A CB -0.237 18.877 19.000 0.190 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.866 120.381 121.223 0.039 0.000 2.354 178 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 178 L C -0.481 176.345 176.870 -0.074 0.000 1.005 178 L CA -0.526 54.285 54.840 -0.049 0.000 0.819 178 L CB 2.156 44.169 42.059 -0.077 0.000 1.311 178 L HN 0.197 nan 8.230 nan 0.000 0.423 179 E N 0.679 120.817 120.200 -0.104 0.000 2.408 179 E HA 0.268 4.618 4.350 -0.000 0.000 0.275 179 E C -1.600 174.937 176.600 -0.106 0.000 0.935 179 E CA -0.766 55.581 56.400 -0.088 0.000 0.775 179 E CB 2.967 32.632 29.700 -0.058 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.313 122.464 120.200 -0.083 0.000 2.197 180 E HA 0.229 4.579 4.350 -0.000 0.000 0.281 180 E C -1.253 175.325 176.600 -0.036 0.000 0.995 180 E CA -0.311 56.048 56.400 -0.068 0.000 0.808 180 E CB 1.150 30.823 29.700 -0.045 0.000 1.093 180 E HN 0.281 nan 8.360 nan 0.000 0.394 181 K N 4.379 124.764 120.400 -0.025 0.000 2.637 181 K HA 0.099 4.419 4.320 -0.000 0.000 0.248 181 K C -1.057 175.543 176.600 -0.000 0.000 0.971 181 K CA -0.271 56.006 56.287 -0.017 0.000 0.858 181 K CB 0.742 33.223 32.500 -0.032 0.000 1.170 181 K HN 0.659 nan 8.250 nan 0.000 0.443 182 E N 3.215 123.418 120.200 0.006 0.000 2.228 182 E HA -0.352 3.998 4.350 -0.000 0.000 0.213 182 E C -0.449 176.171 176.600 0.033 0.000 1.282 182 E CA 0.721 57.125 56.400 0.006 0.000 0.707 182 E CB -1.108 28.581 29.700 -0.020 0.000 1.150 182 E HN 0.904 nan 8.360 nan 0.000 0.362 183 N N -0.702 118.051 118.700 0.088 0.000 2.782 183 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 183 N C -0.711 174.961 175.510 0.270 0.000 1.101 183 N CA 1.787 54.959 53.050 0.204 0.000 0.764 183 N CB -0.171 38.406 38.487 0.150 0.000 1.122 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.055 120.540 120.400 0.140 0.000 2.444 184 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 184 K C -0.290 176.313 176.600 0.005 0.000 0.993 184 K CA -0.681 55.678 56.287 0.121 0.000 0.847 184 K CB 1.689 34.230 32.500 0.068 0.000 1.340 184 K HN -0.007 nan 8.250 nan 0.000 0.446 185 I N 2.587 123.123 120.570 -0.058 0.000 2.315 185 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 185 I C -0.791 175.225 176.117 -0.168 0.000 1.006 185 I CA -0.843 60.337 61.300 -0.200 0.000 1.265 185 I CB 0.970 38.724 38.000 -0.409 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.568 129.698 121.223 -0.154 0.000 2.282 186 L HA 0.461 4.801 4.340 -0.000 0.000 0.288 186 L C -0.397 176.372 176.870 -0.169 0.000 1.033 186 L CA -0.275 54.482 54.840 -0.139 0.000 0.807 186 L CB 1.525 43.528 42.059 -0.094 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.264 126.060 119.914 -0.196 0.000 2.583 187 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 187 V C 0.756 176.789 176.094 -0.103 0.000 1.051 187 V CA -0.395 61.779 62.300 -0.210 0.000 1.010 187 V CB 1.000 32.651 31.823 -0.286 0.000 0.988 187 V HN 0.773 nan 8.190 nan 0.000 0.478 188 K N 2.751 123.127 120.400 -0.040 0.000 2.402 188 K HA 0.379 4.699 4.320 -0.000 0.000 0.204 188 K C -0.014 176.602 176.600 0.026 0.000 1.056 188 K CA 0.094 56.375 56.287 -0.011 0.000 1.069 188 K CB 1.200 33.697 32.500 -0.005 0.000 0.888 188 K HN 0.704 nan 8.250 nan 0.000 0.546 189 E N 0.888 121.134 120.200 0.077 0.000 2.287 189 E HA 0.175 4.525 4.350 -0.000 0.000 0.274 189 E C -1.249 175.445 176.600 0.156 0.000 0.896 189 E CA -0.241 56.218 56.400 0.099 0.000 0.788 189 E CB 1.893 31.655 29.700 0.104 0.000 1.244 189 E HN -0.146 nan 8.360 nan 0.000 0.408 190 T N 1.560 116.164 114.554 0.083 0.000 2.940 190 T HA 0.465 4.815 4.350 -0.000 0.000 0.309 190 T C 0.332 175.077 174.700 0.075 0.000 1.056 190 T CA 0.510 62.657 62.100 0.077 0.000 1.137 190 T CB 0.807 69.683 68.868 0.014 0.000 0.976 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.188 110.039 108.800 0.085 0.000 2.317 191 G HA2 0.367 4.327 3.960 -0.000 0.000 0.293 191 G HA3 0.367 4.327 3.960 -0.000 0.000 0.293 191 G C -2.232 172.574 174.900 -0.157 0.000 1.287 191 G CA -0.991 44.041 45.100 -0.113 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.130 120.107 120.300 -0.104 0.000 2.326 192 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 192 Y C -0.099 175.701 175.900 -0.167 0.000 1.023 192 Y CA -0.238 57.868 58.100 0.010 0.000 1.143 192 Y CB 1.276 39.745 38.460 0.014 0.000 1.183 192 Y HN 0.368 nan 8.280 nan 0.000 0.485 193 F N 2.788 122.889 119.950 0.251 0.000 2.561 193 F HA 0.422 4.949 4.527 -0.000 0.000 0.321 193 F C -0.852 175.118 175.800 0.284 0.000 1.065 193 F CA -1.493 56.636 58.000 0.214 0.000 0.934 193 F CB 1.323 40.391 39.000 0.112 0.000 1.215 193 F HN 0.258 nan 8.300 nan 0.000 0.471 194 F N 4.111 124.256 119.950 0.324 0.000 2.361 194 F HA 0.665 5.192 4.527 -0.000 0.000 0.364 194 F C -0.870 175.097 175.800 0.279 0.000 1.117 194 F CA -1.011 57.140 58.000 0.252 0.000 1.071 194 F CB 0.169 39.281 39.000 0.188 0.000 1.188 194 F HN 0.239 nan 8.300 nan 0.000 0.464 195 I N 7.437 127.842 120.570 -0.275 0.000 2.437 195 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 195 I C -1.090 174.737 176.117 -0.483 0.000 0.984 195 I CA -1.073 60.070 61.300 -0.262 0.000 1.214 195 I CB 1.488 39.489 38.000 0.002 0.000 1.365 195 I HN 0.601 nan 8.210 nan 0.000 0.469 196 Y N 2.512 122.583 120.300 -0.382 0.000 2.571 196 Y HA 0.906 5.456 4.550 -0.000 0.000 0.341 196 Y C -0.564 175.257 175.900 -0.132 0.000 1.076 196 Y CA -1.182 56.676 58.100 -0.403 0.000 1.029 196 Y CB 1.753 40.026 38.460 -0.312 0.000 1.308 196 Y HN 0.634 nan 8.280 nan 0.000 0.461 197 G N 1.730 110.398 108.800 -0.219 0.000 2.759 197 G HA2 0.496 4.456 3.960 -0.000 0.000 0.297 197 G HA3 0.496 4.456 3.960 -0.000 0.000 0.297 197 G C -2.576 172.114 174.900 -0.349 0.000 1.434 197 G CA -0.956 44.028 45.100 -0.193 0.000 0.980 197 G HN 0.890 nan 8.290 nan 0.000 0.531 198 Q N 0.689 120.155 119.800 -0.556 0.000 2.359 198 Q HA 0.722 5.062 4.340 -0.000 0.000 0.274 198 Q C -1.796 173.917 176.000 -0.478 0.000 1.074 198 Q CA -0.721 54.810 55.803 -0.454 0.000 0.810 198 Q CB 2.932 31.363 28.738 -0.512 0.000 1.342 198 Q HN 0.490 nan 8.270 nan 0.000 0.427 199 V N 3.361 123.109 119.914 -0.276 0.000 2.789 199 V HA 0.447 4.566 4.120 -0.000 0.000 0.311 199 V C -1.178 174.712 176.094 -0.341 0.000 1.073 199 V CA -0.910 61.156 62.300 -0.390 0.000 0.921 199 V CB 1.849 33.302 31.823 -0.616 0.000 1.009 199 V HN 0.772 nan 8.190 nan 0.000 0.426 200 L N 4.985 126.001 121.223 -0.344 0.000 2.264 200 L HA 0.565 4.905 4.340 -0.000 0.000 0.287 200 L C -1.033 175.654 176.870 -0.306 0.000 1.039 200 L CA -0.066 54.658 54.840 -0.193 0.000 0.829 200 L CB 0.259 42.277 42.059 -0.069 0.000 1.211 200 L HN 0.540 nan 8.230 nan 0.000 0.427 201 Y N 2.580 122.887 120.300 0.011 0.000 2.316 201 Y HA 0.410 4.960 4.550 -0.000 0.000 0.331 201 Y C 1.389 177.289 175.900 -0.000 0.000 1.083 201 Y CA 0.037 58.137 58.100 -0.001 0.000 1.206 201 Y CB 1.387 39.843 38.460 -0.006 0.000 1.195 201 Y HN 0.674 nan 8.280 nan 0.000 0.497 202 T N -2.304 112.324 114.554 0.124 0.000 3.288 202 T HA 0.122 4.472 4.350 -0.000 0.000 0.293 202 T C -0.373 174.371 174.700 0.073 0.000 1.008 202 T CA -0.566 61.579 62.100 0.075 0.000 0.929 202 T CB -0.158 68.731 68.868 0.035 0.000 1.152 202 T HN 0.516 nan 8.240 nan 0.000 0.517 203 D N 1.284 121.747 120.400 0.105 0.000 2.255 203 D HA 0.305 4.944 4.640 -0.000 0.000 0.249 203 D C 0.740 177.067 176.300 0.045 0.000 1.078 203 D CA -0.376 53.667 54.000 0.072 0.000 0.896 203 D CB 1.992 42.844 40.800 0.088 0.000 1.194 203 D HN 0.034 nan 8.370 nan 0.000 0.429 204 K N 0.732 121.153 120.400 0.036 0.000 2.366 204 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 204 K C 0.346 176.969 176.600 0.038 0.000 1.044 204 K CA 0.262 56.569 56.287 0.033 0.000 0.973 204 K CB -0.040 32.479 32.500 0.031 0.000 0.767 204 K HN 0.355 nan 8.250 nan 0.000 0.475 205 T N 1.034 115.608 114.554 0.034 0.000 2.934 205 T HA -0.131 4.219 4.350 -0.000 0.000 0.321 205 T C 0.926 175.662 174.700 0.059 0.000 1.080 205 T CA 0.604 62.741 62.100 0.062 0.000 1.132 205 T CB 0.160 69.041 68.868 0.023 0.000 1.039 205 T HN 0.403 nan 8.240 nan 0.000 0.543 206 Y N 1.372 121.648 120.300 -0.039 0.000 2.298 206 Y HA 0.167 4.717 4.550 -0.000 0.000 0.287 206 Y C 0.642 176.507 175.900 -0.058 0.000 1.164 206 Y CA 0.513 58.588 58.100 -0.041 0.000 1.229 206 Y CB 0.071 38.509 38.460 -0.036 0.000 0.977 206 Y HN 0.604 nan 8.280 nan 0.000 0.538 207 A N 1.430 123.718 122.820 -0.887 0.000 2.437 207 A HA 0.653 4.973 4.320 -0.000 0.000 0.293 207 A C -0.912 176.334 177.584 -0.562 0.000 1.038 207 A CA -0.935 50.614 52.037 -0.813 0.000 0.708 207 A CB 1.081 19.367 19.000 -1.190 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.909 120.203 119.600 -0.509 0.000 2.821 208 M HA 0.900 5.380 4.480 -0.000 0.000 0.304 208 M C 0.503 176.315 176.300 -0.814 0.000 1.233 208 M CA -0.083 54.807 55.300 -0.684 0.000 0.851 208 M CB 1.623 33.697 32.600 -0.876 0.000 1.723 208 M HN 1.655 nan 8.290 nan 0.000 0.493 209 G N 0.113 108.314 108.800 -0.999 0.000 2.337 209 G HA2 0.433 4.393 3.960 -0.000 0.000 0.298 209 G HA3 0.433 4.393 3.960 -0.000 0.000 0.298 209 G C -1.983 172.859 174.900 -0.096 0.000 1.335 209 G CA -0.787 43.991 45.100 -0.537 0.000 0.875 209 G HN 1.111 nan 8.290 nan 0.000 0.579 210 H N -2.080 117.000 119.070 0.016 0.000 2.960 210 H HA 0.843 5.398 4.556 -0.000 0.000 0.338 210 H C -0.913 174.396 175.328 -0.032 0.000 1.261 210 H CA -1.308 54.747 56.048 0.010 0.000 1.136 210 H CB 1.528 31.312 29.762 0.037 0.000 1.875 210 H HN 0.569 nan 8.280 nan 0.000 0.550 211 L N 1.355 122.624 121.223 0.077 0.000 2.362 211 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 211 L C -0.743 176.134 176.870 0.012 0.000 0.998 211 L CA -0.842 54.009 54.840 0.017 0.000 0.820 211 L CB 2.121 44.169 42.059 -0.018 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.232 123.834 120.570 0.053 0.000 2.307 212 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 212 I C -0.150 175.977 176.117 0.017 0.000 1.054 212 I CA -0.145 61.183 61.300 0.048 0.000 1.218 212 I CB 0.978 39.114 38.000 0.227 0.000 1.398 212 I HN 0.655 nan 8.210 nan 0.000 0.475 213 Q N 5.881 125.674 119.800 -0.012 0.000 2.248 213 Q HA 0.596 4.936 4.340 -0.000 0.000 0.263 213 Q C -0.406 175.586 176.000 -0.013 0.000 1.007 213 Q CA -0.971 54.812 55.803 -0.032 0.000 0.877 213 Q CB 2.695 31.403 28.738 -0.049 0.000 1.315 213 Q HN 0.474 nan 8.270 nan 0.000 0.454 214 R N 1.075 121.550 120.500 -0.042 0.000 2.480 214 R HA 0.310 4.650 4.340 -0.000 0.000 0.306 214 R C -1.183 175.090 176.300 -0.044 0.000 0.958 214 R CA -0.566 55.507 56.100 -0.046 0.000 0.861 214 R CB 0.919 31.180 30.300 -0.065 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.431 124.805 120.400 -0.045 0.000 2.300 215 K HA 0.196 4.516 4.320 -0.000 0.000 0.264 215 K C -0.605 175.962 176.600 -0.055 0.000 1.083 215 K CA -0.470 55.791 56.287 -0.043 0.000 0.958 215 K CB 1.369 33.845 32.500 -0.040 0.000 1.318 215 K HN 0.394 nan 8.250 nan 0.000 0.448 216 K N 1.174 121.547 120.400 -0.045 0.000 2.489 216 K HA -0.060 4.260 4.320 -0.000 0.000 0.278 216 K C 1.034 177.599 176.600 -0.058 0.000 1.000 216 K CA -0.192 56.068 56.287 -0.046 0.000 1.012 216 K CB 0.996 33.492 32.500 -0.007 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.685 123.537 119.914 -0.104 0.000 2.878 217 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 217 V C 0.122 176.215 176.094 -0.002 0.000 1.075 217 V CA 0.957 63.193 62.300 -0.107 0.000 1.096 217 V CB -0.172 31.522 31.823 -0.215 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.419 118.599 119.070 -0.087 0.000 2.504 218 H HA 0.611 5.167 4.556 -0.000 0.000 0.322 218 H C -0.977 174.225 175.328 -0.211 0.000 1.055 218 H CA -0.756 55.189 56.048 -0.172 0.000 1.231 218 H CB 1.637 31.360 29.762 -0.064 0.000 1.417 218 H HN 0.174 nan 8.280 nan 0.000 0.472 219 V N 4.981 124.724 119.914 -0.285 0.000 2.638 219 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 219 V C -0.812 174.995 176.094 -0.477 0.000 1.052 219 V CA -0.813 61.351 62.300 -0.226 0.000 0.885 219 V CB 1.396 33.154 31.823 -0.109 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.946 121.902 119.950 0.011 0.000 2.508 220 F HA 0.777 5.304 4.527 -0.000 0.000 0.325 220 F C 1.194 176.994 175.800 0.000 0.000 1.090 220 F CA 0.427 58.426 58.000 -0.001 0.000 0.945 220 F CB 1.825 40.822 39.000 -0.005 0.000 1.156 220 F HN 0.835 nan 8.300 nan 0.000 0.463 221 G N 2.342 111.243 108.800 0.169 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 0.592 175.531 174.900 0.064 0.000 1.306 221 G CA 0.822 45.981 45.100 0.098 0.000 1.002 221 G HN 0.886 nan 8.290 nan 0.000 0.545 222 D N 1.630 122.065 120.400 0.058 0.000 2.325 222 D HA 0.160 4.800 4.640 -0.000 0.000 0.234 222 D C 0.739 177.065 176.300 0.044 0.000 1.122 222 D CA 0.500 54.524 54.000 0.041 0.000 0.850 222 D CB -0.306 40.513 40.800 0.032 0.000 0.921 222 D HN 0.679 nan 8.370 nan 0.000 0.513 223 E N 0.179 120.417 120.200 0.065 0.000 2.418 223 E HA 0.165 4.515 4.350 -0.000 0.000 0.261 223 E C -0.095 176.527 176.600 0.038 0.000 1.070 223 E CA -0.158 56.281 56.400 0.065 0.000 0.931 223 E CB 1.041 30.805 29.700 0.106 0.000 0.954 223 E HN 0.264 nan 8.360 nan 0.000 0.439 224 L N 1.950 123.192 121.223 0.030 0.000 2.289 224 L HA 0.069 4.409 4.340 -0.000 0.000 0.285 224 L C 1.454 178.330 176.870 0.011 0.000 1.049 224 L CA -0.196 54.654 54.840 0.017 0.000 0.804 224 L CB 1.445 43.512 42.059 0.013 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.719 118.419 115.700 0.001 0.000 2.453 225 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 225 S C 0.332 174.923 174.600 -0.014 0.000 1.005 225 S CA 0.178 58.373 58.200 -0.008 0.000 0.949 225 S CB -0.062 63.127 63.200 -0.017 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.257 123.473 121.223 -0.013 0.000 2.298 226 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 226 L C -1.124 175.732 176.870 -0.024 0.000 1.013 226 L CA -0.541 54.287 54.840 -0.021 0.000 0.824 226 L CB 1.741 43.786 42.059 -0.022 0.000 1.221 226 L HN 0.022 nan 8.230 nan 0.000 0.418 227 V N 3.418 123.310 119.914 -0.037 0.000 2.555 227 V HA 0.489 4.609 4.120 -0.000 0.000 0.302 227 V C -0.016 176.033 176.094 -0.074 0.000 1.038 227 V CA -0.609 61.662 62.300 -0.049 0.000 0.887 227 V CB 2.137 33.928 31.823 -0.053 0.000 0.991 227 V HN 0.759 nan 8.190 nan 0.000 0.434 228 T N 6.134 120.640 114.554 -0.079 0.000 2.727 228 T HA 0.395 4.745 4.350 -0.000 0.000 0.298 228 T C 1.189 175.775 174.700 -0.190 0.000 0.942 228 T CA -0.202 61.839 62.100 -0.099 0.000 0.997 228 T CB 0.786 69.617 68.868 -0.061 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.324 123.366 121.223 -0.302 0.000 2.068 229 L HA 0.262 4.602 4.340 -0.000 0.000 0.204 229 L C -0.134 176.127 176.870 -1.015 0.000 1.076 229 L CA 1.156 55.555 54.840 -0.735 0.000 0.753 229 L CB 0.023 41.534 42.059 -0.913 0.000 0.910 229 L HN 0.533 nan 8.230 nan 0.000 0.439 230 F N -1.027 118.918 119.950 -0.010 0.000 2.619 230 F HA 0.495 5.022 4.527 -0.000 0.000 0.308 230 F C -0.269 175.502 175.800 -0.049 0.000 1.097 230 F CA -1.035 56.952 58.000 -0.022 0.000 0.953 230 F CB 1.457 40.443 39.000 -0.024 0.000 1.287 230 F HN -0.146 nan 8.300 nan 0.000 0.446 231 R N 0.905 121.469 120.500 0.106 0.000 2.574 231 R HA 0.814 5.154 4.340 -0.000 0.000 0.288 231 R C -1.985 174.251 176.300 -0.106 0.000 1.004 231 R CA -0.522 55.558 56.100 -0.035 0.000 0.895 231 R CB 1.447 31.719 30.300 -0.048 0.000 1.191 231 R HN 0.796 nan 8.270 nan 0.000 0.444 232 c N 4.649 123.069 118.600 -0.300 0.000 2.358 232 c HA 0.788 5.358 4.570 -0.000 0.000 0.342 232 c C -0.122 173.787 174.090 -0.302 0.000 1.234 232 c CA -0.508 55.632 56.329 -0.314 0.000 1.969 232 c CB 0.357 42.548 42.510 -0.532 0.000 2.346 232 c HN 0.909 nan 8.230 nan 0.000 0.525 233 I N 5.036 125.487 120.570 -0.198 0.000 2.680 233 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 233 I C -1.750 174.260 176.117 -0.178 0.000 1.244 233 I CA -0.141 61.025 61.300 -0.223 0.000 1.042 233 I CB 1.756 39.639 38.000 -0.195 0.000 1.277 233 I HN 0.569 nan 8.210 nan 0.000 0.423 234 Q N 5.638 125.298 119.800 -0.232 0.000 2.323 234 Q HA 0.438 4.778 4.340 -0.000 0.000 0.271 234 Q C -1.262 174.619 176.000 -0.199 0.000 1.048 234 Q CA -0.856 54.849 55.803 -0.163 0.000 0.792 234 Q CB 2.643 31.323 28.738 -0.098 0.000 1.280 234 Q HN 0.610 nan 8.270 nan 0.000 0.441 235 N N 2.334 120.953 118.700 -0.135 0.000 2.513 235 N HA 0.270 5.010 4.740 -0.000 0.000 0.268 235 N C -0.295 175.166 175.510 -0.081 0.000 1.180 235 N CA 0.236 53.211 53.050 -0.124 0.000 0.948 235 N CB 0.701 39.156 38.487 -0.053 0.000 1.083 235 N HN 0.391 nan 8.380 nan 0.000 0.455 236 M N 2.391 121.946 119.600 -0.075 0.000 2.578 236 M HA 0.504 4.984 4.480 -0.000 0.000 0.321 236 M C -1.962 174.343 176.300 0.007 0.000 1.182 236 M CA -1.975 53.308 55.300 -0.028 0.000 0.965 236 M CB 1.053 33.632 32.600 -0.035 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.367 nan 4.420 nan 0.000 0.297 237 P C -0.428 176.889 177.300 0.028 0.000 1.307 237 P CA -0.241 62.874 63.100 0.024 0.000 0.773 237 P CB 1.330 33.043 31.700 0.022 0.000 1.265 238 E N -1.222 118.994 120.200 0.026 0.000 2.472 238 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 238 E C -0.170 176.443 176.600 0.022 0.000 1.033 238 E CA 0.404 56.819 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 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.151 113.415 114.554 0.021 0.000 2.881 239 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 239 T C 0.063 174.776 174.700 0.021 0.000 0.990 239 T CA -0.833 61.279 62.100 0.019 0.000 0.976 239 T CB 1.160 70.038 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.607 121.843 121.223 0.022 0.000 3.664 240 L HA -0.096 4.244 4.340 -0.000 0.000 0.560 240 L C -2.424 174.463 176.870 0.029 0.000 1.285 240 L CA -0.588 54.266 54.840 0.024 0.000 0.864 240 L CB -1.505 40.567 42.059 0.021 0.000 1.512 240 L HN 0.520 nan 8.230 nan 0.000 0.853 241 P HA 0.218 nan 4.420 nan 0.000 0.271 241 P C -0.423 176.908 177.300 0.051 0.000 1.233 241 P CA 0.175 63.300 63.100 0.042 0.000 0.764 241 P CB 0.570 32.298 31.700 0.046 0.000 0.825 242 N N 2.254 120.987 118.700 0.056 0.000 2.751 242 N HA 0.206 4.946 4.740 -0.000 0.000 0.234 242 N C -1.321 174.233 175.510 0.074 0.000 1.403 242 N CA -0.470 52.617 53.050 0.061 0.000 0.747 242 N CB 0.241 38.755 38.487 0.046 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.539 119.304 118.700 0.108 0.000 2.354 243 N HA 0.350 5.090 4.740 -0.000 0.000 0.287 243 N C -0.610 175.010 175.510 0.183 0.000 1.016 243 N CA -0.349 52.775 53.050 0.123 0.000 0.871 243 N CB 1.691 40.239 38.487 0.101 0.000 1.299 243 N HN 0.417 nan 8.380 nan 0.000 0.482 244 S N 0.359 116.146 115.700 0.145 0.000 2.672 244 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 244 S C -0.176 174.550 174.600 0.210 0.000 1.207 244 S CA -0.563 57.728 58.200 0.152 0.000 1.002 244 S CB 1.436 64.706 63.200 0.115 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.387 121.140 118.600 0.255 0.000 2.505 245 c HA 0.653 5.223 4.570 -0.000 0.000 0.342 245 c C -1.453 172.832 174.090 0.326 0.000 1.121 245 c CA -0.579 55.922 56.329 0.286 0.000 1.306 245 c CB -0.125 42.607 42.510 0.370 0.000 1.897 245 c HN 0.908 nan 8.230 nan 0.000 0.446 246 Y N 3.736 124.112 120.300 0.126 0.000 2.429 246 Y HA 0.775 5.325 4.550 -0.000 0.000 0.342 246 Y C -0.164 175.792 175.900 0.094 0.000 1.004 246 Y CA -0.081 58.090 58.100 0.119 0.000 1.075 246 Y CB 1.759 40.288 38.460 0.115 0.000 1.214 246 Y HN 0.622 nan 8.280 nan 0.000 0.455 247 S N 3.527 119.054 115.700 -0.288 0.000 2.535 247 S HA 0.906 5.376 4.470 -0.000 0.000 0.272 247 S C -1.838 172.453 174.600 -0.514 0.000 1.149 247 S CA 0.027 58.112 58.200 -0.191 0.000 0.888 247 S CB 0.819 63.975 63.200 -0.074 0.000 1.110 247 S HN 1.296 nan 8.310 nan 0.000 0.463 248 A N 2.134 124.687 122.820 -0.446 0.000 2.604 248 A HA 0.975 5.295 4.320 -0.000 0.000 0.295 248 A C -0.140 176.932 177.584 -0.853 0.000 1.067 248 A CA -0.115 51.501 52.037 -0.701 0.000 0.683 248 A CB 1.126 19.856 19.000 -0.450 0.000 1.281 248 A HN 1.608 nan 8.150 nan 0.000 0.407 249 G N -0.423 107.625 108.800 -1.253 0.000 2.606 249 G HA2 0.589 4.548 3.960 -0.000 0.000 0.300 249 G HA3 0.589 4.548 3.960 -0.000 0.000 0.300 249 G C -1.541 173.329 174.900 -0.051 0.000 1.360 249 G CA -0.581 44.129 45.100 -0.650 0.000 0.783 249 G HN 0.789 nan 8.290 nan 0.000 0.484 250 I N 0.628 121.413 120.570 0.359 0.000 2.460 250 I HA 0.680 4.850 4.170 -0.000 0.000 0.298 250 I C 0.358 176.757 176.117 0.470 0.000 0.989 250 I CA -0.699 60.857 61.300 0.426 0.000 1.173 250 I CB 1.892 40.100 38.000 0.348 0.000 1.338 250 I HN 0.743 nan 8.210 nan 0.000 0.456 251 A N 4.677 127.757 122.820 0.433 0.000 2.572 251 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 251 A C -1.178 176.618 177.584 0.354 0.000 1.072 251 A CA -0.762 51.473 52.037 0.329 0.000 0.691 251 A CB 1.828 20.952 19.000 0.205 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.430 121.974 120.400 0.240 0.000 2.248 252 K HA 0.677 4.997 4.320 -0.000 0.000 0.281 252 K C -1.410 175.214 176.600 0.041 0.000 1.054 252 K CA 0.085 56.404 56.287 0.054 0.000 0.903 252 K CB 0.187 32.641 32.500 -0.076 0.000 1.077 252 K HN 0.556 nan 8.250 nan 0.000 0.474 253 L N 2.904 124.177 121.223 0.083 0.000 2.346 253 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 253 L C -0.315 176.549 176.870 -0.009 0.000 1.007 253 L CA -1.187 53.645 54.840 -0.013 0.000 0.818 253 L CB 2.009 43.943 42.059 -0.208 0.000 1.284 253 L HN 0.654 nan 8.230 nan 0.000 0.424 254 E N 1.261 121.417 120.200 -0.073 0.000 2.214 254 E HA 0.132 4.482 4.350 -0.000 0.000 0.274 254 E C -0.628 175.900 176.600 -0.121 0.000 0.977 254 E CA -0.563 55.785 56.400 -0.088 0.000 0.827 254 E CB 1.389 31.008 29.700 -0.136 0.000 1.130 254 E HN 0.446 nan 8.360 nan 0.000 0.394 255 E N 2.269 122.415 120.200 -0.090 0.000 2.491 255 E HA 0.085 4.435 4.350 -0.000 0.000 0.250 255 E C 0.244 176.759 176.600 -0.142 0.000 1.061 255 E CA 1.113 57.462 56.400 -0.084 0.000 0.942 255 E CB -0.353 29.323 29.700 -0.041 0.000 0.957 255 E HN 0.781 nan 8.360 nan 0.000 0.480 256 G N 4.281 113.001 108.800 -0.133 0.000 2.284 256 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.201 256 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.201 256 G C -0.117 174.698 174.900 -0.142 0.000 0.998 256 G CA -0.096 44.922 45.100 -0.137 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.374 121.678 120.400 -0.160 0.000 2.357 257 D HA 0.515 5.155 4.640 -0.000 0.000 0.242 257 D C 0.484 176.702 176.300 -0.136 0.000 1.153 257 D CA 0.481 54.395 54.000 -0.144 0.000 0.918 257 D CB 0.781 41.490 40.800 -0.152 0.000 1.181 257 D HN 0.540 nan 8.370 nan 0.000 0.435 258 E N 0.177 120.313 120.200 -0.106 0.000 2.248 258 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 258 E C -0.667 175.897 176.600 -0.060 0.000 0.877 258 E CA -0.674 55.673 56.400 -0.088 0.000 0.759 258 E CB 2.070 31.736 29.700 -0.057 0.000 1.182 258 E HN 0.179 nan 8.360 nan 0.000 0.418 259 L N 2.819 124.014 121.223 -0.046 0.000 2.317 259 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 259 L C -0.305 176.686 176.870 0.202 0.000 1.024 259 L CA -0.629 54.243 54.840 0.052 0.000 0.810 259 L CB 1.359 43.418 42.059 -0.000 0.000 1.240 259 L HN 0.559 nan 8.230 nan 0.000 0.427 260 Q N 3.192 123.118 119.800 0.209 0.000 2.379 260 Q HA 0.624 4.964 4.340 -0.000 0.000 0.278 260 Q C -1.570 174.384 176.000 -0.078 0.000 1.068 260 Q CA -0.873 55.040 55.803 0.184 0.000 0.816 260 Q CB 2.988 31.843 28.738 0.195 0.000 1.387 260 Q HN 0.600 nan 8.270 nan 0.000 0.413 261 L N 1.925 122.973 121.223 -0.292 0.000 2.280 261 L HA 0.876 5.216 4.340 -0.000 0.000 0.287 261 L C -1.352 175.360 176.870 -0.263 0.000 1.023 261 L CA -0.514 54.053 54.840 -0.455 0.000 0.819 261 L CB 1.210 42.740 42.059 -0.882 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.348 128.977 122.820 -0.317 0.000 2.355 262 A HA 0.701 5.021 4.320 -0.000 0.000 0.317 262 A C -0.772 176.655 177.584 -0.262 0.000 1.094 262 A CA -0.581 51.094 52.037 -0.604 0.000 0.764 262 A CB 1.069 19.590 19.000 -0.797 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.061 124.482 120.570 -0.248 0.000 2.306 263 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 263 I C -1.917 174.235 176.117 0.058 0.000 1.036 263 I CA -1.942 59.356 61.300 -0.003 0.000 1.221 263 I CB 1.889 39.916 38.000 0.046 0.000 1.385 263 I HN 0.438 nan 8.210 nan 0.000 0.472 264 P HA 0.136 nan 4.420 nan 0.000 0.235 264 P C -0.624 176.595 177.300 -0.136 0.000 1.765 264 P CA 0.077 63.155 63.100 -0.037 0.000 1.034 264 P CB -0.080 31.622 31.700 0.004 0.000 1.984 265 R N 0.820 121.263 120.500 -0.095 0.000 2.561 265 R HA 0.276 4.616 4.340 -0.000 0.000 0.266 265 R C -0.435 175.840 176.300 -0.043 0.000 1.091 265 R CA -0.740 55.317 56.100 -0.072 0.000 0.927 265 R CB 1.766 32.044 30.300 -0.038 0.000 1.240 265 R HN 0.247 nan 8.270 nan 0.000 0.449 266 E N 2.164 122.339 120.200 -0.041 0.000 2.344 266 E HA -0.003 4.347 4.350 -0.000 0.000 0.270 266 E C -0.016 176.587 176.600 0.004 0.000 1.021 266 E CA -0.057 56.335 56.400 -0.013 0.000 0.887 266 E CB 0.428 30.117 29.700 -0.017 0.000 0.997 266 E HN 0.388 nan 8.360 nan 0.000 0.429 267 N N 1.531 120.241 118.700 0.017 0.000 2.688 267 N HA -0.220 4.520 4.740 -0.000 0.000 0.258 267 N C -1.129 174.391 175.510 0.016 0.000 1.016 267 N CA 0.551 53.610 53.050 0.016 0.000 0.747 267 N CB -0.578 37.916 38.487 0.011 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.298 124.131 122.820 0.022 0.000 2.498 268 A HA 0.123 4.443 4.320 -0.000 0.000 0.239 268 A C 0.677 178.280 177.584 0.032 0.000 1.068 268 A CA 0.257 52.320 52.037 0.042 0.000 0.766 268 A CB 0.385 19.428 19.000 0.071 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.613 121.445 119.800 0.054 0.000 2.456 269 Q HA 0.423 4.763 4.340 -0.000 0.000 0.234 269 Q C -0.188 175.828 176.000 0.027 0.000 1.061 269 Q CA 0.171 55.994 55.803 0.033 0.000 0.896 269 Q CB 0.428 29.189 28.738 0.039 0.000 1.233 269 Q HN 0.722 nan 8.270 nan 0.000 0.506 270 I N -2.366 118.179 120.570 -0.042 0.000 3.170 270 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 270 I C -0.093 175.961 176.117 -0.106 0.000 1.085 270 I CA -1.148 60.076 61.300 -0.126 0.000 0.999 270 I CB 2.121 39.968 38.000 -0.254 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.360 116.985 115.700 -0.126 0.000 2.525 271 S HA 0.575 5.045 4.470 -0.000 0.000 0.290 271 S C 0.001 174.550 174.600 -0.085 0.000 1.152 271 S CA -0.781 57.374 58.200 -0.075 0.000 1.072 271 S CB 0.873 64.046 63.200 -0.044 0.000 1.027 271 S HN 0.619 nan 8.310 nan 0.000 0.500 272 L N 3.274 124.464 121.223 -0.055 0.000 3.017 272 L HA 0.363 4.703 4.340 -0.000 0.000 0.255 272 L C -0.365 176.509 176.870 0.007 0.000 1.247 272 L CA -0.271 54.538 54.840 -0.052 0.000 1.038 272 L CB 0.041 42.059 42.059 -0.069 0.000 1.380 272 L HN 0.522 nan 8.230 nan 0.000 0.548 273 D N 0.704 121.122 120.400 0.030 0.000 2.308 273 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 273 D C 1.238 177.614 176.300 0.127 0.000 1.127 273 D CA 0.100 54.140 54.000 0.067 0.000 0.876 273 D CB 2.302 43.139 40.800 0.062 0.000 1.176 273 D HN 0.176 nan 8.370 nan 0.000 0.446 274 G N 1.718 110.605 108.800 0.144 0.000 2.586 274 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 274 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 274 G C 0.815 175.868 174.900 0.255 0.000 1.128 274 G CA 0.294 45.522 45.100 0.213 0.000 0.774 274 G HN 0.499 nan 8.290 nan 0.000 0.543 275 D N -0.805 119.722 120.400 0.212 0.000 2.369 275 D HA 0.097 4.737 4.640 -0.000 0.000 0.211 275 D C 1.415 177.920 176.300 0.341 0.000 1.077 275 D CA -0.100 54.027 54.000 0.210 0.000 0.842 275 D CB 0.412 41.284 40.800 0.119 0.000 0.947 275 D HN 0.165 nan 8.370 nan 0.000 0.509 276 V N -0.621 119.501 119.914 0.347 0.000 3.408 276 V HA 0.187 4.307 4.120 -0.000 0.000 0.263 276 V C -0.249 175.926 176.094 0.135 0.000 1.503 276 V CA 0.756 63.216 62.300 0.266 0.000 1.046 276 V CB 0.992 32.893 31.823 0.131 0.000 0.851 276 V HN 0.126 nan 8.190 nan 0.000 0.435 277 T N 3.012 117.677 114.554 0.186 0.000 2.963 277 T HA 0.609 4.959 4.350 -0.000 0.000 0.328 277 T C -0.972 173.925 174.700 0.329 0.000 1.048 277 T CA -0.182 61.943 62.100 0.041 0.000 1.033 277 T CB 0.465 69.320 68.868 -0.021 0.000 1.010 277 T HN 0.329 nan 8.240 nan 0.000 0.469 278 F N 1.126 121.245 119.950 0.282 0.000 2.664 278 F HA 0.933 5.460 4.527 -0.000 0.000 0.317 278 F C -1.724 174.080 175.800 0.006 0.000 1.108 278 F CA -2.027 56.107 58.000 0.223 0.000 0.957 278 F CB 1.401 40.520 39.000 0.199 0.000 1.365 278 F HN 0.327 nan 8.300 nan 0.000 0.475 279 F N 0.660 120.394 119.950 -0.360 0.000 2.605 279 F HA 0.819 5.346 4.527 -0.000 0.000 0.320 279 F C -0.774 174.604 175.800 -0.703 0.000 1.159 279 F CA -1.076 56.507 58.000 -0.694 0.000 0.999 279 F CB 1.796 40.051 39.000 -1.241 0.000 1.258 279 F HN 0.998 nan 8.300 nan 0.000 0.464 280 G N 2.444 110.504 108.800 -1.234 0.000 2.660 280 G HA2 0.838 4.798 3.960 -0.000 0.000 0.290 280 G HA3 0.838 4.798 3.960 -0.000 0.000 0.290 280 G C -2.379 171.809 174.900 -1.186 0.000 1.432 280 G CA -0.375 43.977 45.100 -1.246 0.000 0.807 280 G HN 1.156 nan 8.290 nan 0.000 0.485 281 A N -0.546 121.942 122.820 -0.553 0.000 2.475 281 A HA 0.846 5.166 4.320 -0.000 0.000 0.301 281 A C -1.688 175.998 177.584 0.169 0.000 1.059 281 A CA -0.631 51.308 52.037 -0.164 0.000 0.710 281 A CB 2.093 20.944 19.000 -0.249 0.000 1.288 281 A HN 1.772 nan 8.150 nan 0.000 0.408 282 L N 0.868 122.319 121.223 0.381 0.000 2.410 282 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 282 L C -0.337 176.723 176.870 0.316 0.000 0.983 282 L CA -0.360 54.697 54.840 0.362 0.000 0.822 282 L CB 1.787 44.092 42.059 0.410 0.000 1.285 282 L HN 0.699 nan 8.230 nan 0.000 0.409 283 K N 5.221 125.693 120.400 0.121 0.000 2.276 283 K HA 0.493 4.813 4.320 -0.000 0.000 0.285 283 K C -0.974 175.521 176.600 -0.175 0.000 1.062 283 K CA -0.468 55.625 56.287 -0.323 0.000 0.918 283 K CB 0.534 32.762 32.500 -0.452 0.000 1.055 283 K HN 0.748 nan 8.250 nan 0.000 0.477 284 L N 5.210 126.330 121.223 -0.172 0.000 2.417 284 L HA 0.210 4.550 4.340 -0.000 0.000 0.268 284 L C 0.637 177.463 176.870 -0.073 0.000 1.158 284 L CA -0.625 54.180 54.840 -0.058 0.000 0.819 284 L CB 0.423 42.489 42.059 0.012 0.000 1.112 284 L HN 0.590 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.199 121.223 -0.040 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.823 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