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_P 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 3.528 118.084 114.554 0.004 0.000 2.900 143 T HA 0.485 4.835 4.350 -0.000 0.000 0.295 143 T C -0.701 174.006 174.700 0.011 0.000 1.044 143 T CA -0.528 61.578 62.100 0.010 0.000 0.995 143 T CB 2.405 71.285 68.868 0.019 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.395 122.207 119.800 0.019 0.000 2.421 144 Q HA 0.226 4.566 4.340 -0.000 0.000 0.242 144 Q C -0.698 175.335 176.000 0.055 0.000 1.024 144 Q CA -0.673 55.143 55.803 0.022 0.000 0.891 144 Q CB 0.600 29.353 28.738 0.026 0.000 1.222 144 Q HN 0.514 nan 8.270 nan 0.000 0.483 145 D N 1.734 122.163 120.400 0.049 0.000 2.362 145 D HA 0.239 4.879 4.640 -0.000 0.000 0.242 145 D C -0.107 176.265 176.300 0.119 0.000 1.132 145 D CA 0.051 54.101 54.000 0.083 0.000 0.907 145 D CB 0.796 41.641 40.800 0.075 0.000 1.195 145 D HN 0.602 nan 8.370 nan 0.000 0.429 146 C N -0.026 119.348 119.300 0.123 0.000 3.302 146 C HA 0.760 5.220 4.460 -0.000 0.000 0.347 146 C C -1.210 173.713 174.990 -0.112 0.000 1.218 146 C CA -1.168 57.908 59.018 0.097 0.000 1.234 146 C CB 0.076 27.942 27.740 0.210 0.000 1.551 146 C HN 0.686 nan 8.230 nan 0.000 0.501 147 L N 1.387 122.446 121.223 -0.273 0.000 2.445 147 L HA 0.801 5.141 4.340 -0.000 0.000 0.262 147 L C -0.970 175.527 176.870 -0.621 0.000 0.974 147 L CA -0.069 54.444 54.840 -0.545 0.000 0.822 147 L CB 2.016 43.861 42.059 -0.356 0.000 1.339 147 L HN 1.041 nan 8.230 nan 0.000 0.409 148 Q N 3.721 123.051 119.800 -0.784 0.000 2.372 148 Q HA 0.702 5.042 4.340 -0.000 0.000 0.273 148 Q C -2.109 173.703 176.000 -0.314 0.000 1.078 148 Q CA -0.722 54.800 55.803 -0.467 0.000 0.806 148 Q CB 2.431 31.035 28.738 -0.224 0.000 1.332 148 Q HN 0.731 nan 8.270 nan 0.000 0.435 149 L N 4.287 125.351 121.223 -0.264 0.000 2.354 149 L HA 0.706 5.046 4.340 -0.000 0.000 0.264 149 L C -0.468 176.465 176.870 0.105 0.000 1.008 149 L CA -1.053 53.709 54.840 -0.129 0.000 0.819 149 L CB 2.035 43.876 42.059 -0.364 0.000 1.339 149 L HN 0.676 nan 8.230 nan 0.000 0.420 150 I N -0.945 119.832 120.570 0.345 0.000 2.828 150 I HA 0.818 4.988 4.170 -0.000 0.000 0.302 150 I C -0.017 176.437 176.117 0.562 0.000 1.101 150 I CA -1.028 60.563 61.300 0.484 0.000 1.031 150 I CB 2.078 40.262 38.000 0.307 0.000 1.231 150 I HN 0.619 nan 8.210 nan 0.000 0.427 151 A N 2.400 125.482 122.820 0.437 0.000 2.540 151 A HA 0.110 4.430 4.320 -0.000 0.000 0.239 151 A C -0.285 177.345 177.584 0.078 0.000 1.061 151 A CA 0.289 52.385 52.037 0.099 0.000 0.758 151 A CB -0.142 18.842 19.000 -0.026 0.000 0.991 151 A HN 0.801 nan 8.150 nan 0.000 0.502 152 D N 1.739 122.139 120.400 0.000 0.000 2.467 152 D HA 0.292 4.932 4.640 -0.000 0.000 0.220 152 D C 1.211 177.500 176.300 -0.019 0.000 1.103 152 D CA 0.338 54.347 54.000 0.015 0.000 0.886 152 D CB 0.365 41.176 40.800 0.019 0.000 1.025 152 D HN 0.380 nan 8.370 nan 0.000 0.514 153 S N 2.683 118.382 115.700 -0.002 0.000 2.537 153 S HA -0.110 4.360 4.470 -0.000 0.000 0.240 153 S C 1.123 175.717 174.600 -0.010 0.000 0.981 153 S CA 0.365 58.559 58.200 -0.011 0.000 0.948 153 S CB 0.011 63.214 63.200 0.004 0.000 0.759 153 S HN 0.467 nan 8.310 nan 0.000 0.531 154 E N 1.083 121.280 120.200 -0.005 0.000 2.479 154 E HA 0.183 4.533 4.350 -0.000 0.000 0.193 154 E C -0.113 176.480 176.600 -0.011 0.000 1.049 154 E CA 0.275 56.673 56.400 -0.003 0.000 0.870 154 E CB 0.403 30.106 29.700 0.005 0.000 0.944 154 E HN 0.441 nan 8.360 nan 0.000 0.492 155 T N 2.205 116.746 114.554 -0.023 0.000 2.907 155 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 155 T C -2.572 172.103 174.700 -0.042 0.000 1.043 155 T CA -1.354 60.728 62.100 -0.030 0.000 1.003 155 T CB 2.642 71.490 68.868 -0.034 0.000 1.084 155 T HN -0.063 nan 8.240 nan 0.000 0.483 156 P HA 0.266 nan 4.420 nan 0.000 0.281 156 P C -0.167 177.102 177.300 -0.051 0.000 1.249 156 P CA -0.469 62.608 63.100 -0.039 0.000 0.810 156 P CB 0.303 31.988 31.700 -0.025 0.000 1.008 157 T N -0.221 114.300 114.554 -0.055 0.000 2.946 157 T HA 0.183 4.533 4.350 -0.000 0.000 0.311 157 T C 0.695 175.384 174.700 -0.019 0.000 1.063 157 T CA -0.337 61.728 62.100 -0.058 0.000 1.139 157 T CB -0.272 68.566 68.868 -0.051 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.887 123.459 120.570 0.005 0.000 2.371 158 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 158 I C 0.537 176.725 176.117 0.118 0.000 1.028 158 I CA -0.661 60.663 61.300 0.041 0.000 1.345 158 I CB 0.908 38.922 38.000 0.023 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.859 126.709 119.800 0.084 0.000 2.307 159 Q HA 0.386 4.726 4.340 -0.000 0.000 0.262 159 Q C -0.590 175.482 176.000 0.120 0.000 0.961 159 Q CA -0.373 55.498 55.803 0.114 0.000 0.882 159 Q CB 2.151 30.926 28.738 0.063 0.000 1.264 159 Q HN 0.516 nan 8.270 nan 0.000 0.446 160 K N 0.853 121.375 120.400 0.205 0.000 3.278 160 K HA 0.280 4.600 4.320 -0.000 0.000 0.200 160 K C -0.302 176.423 176.600 0.209 0.000 1.107 160 K CA -0.261 56.131 56.287 0.176 0.000 0.923 160 K CB 1.043 33.638 32.500 0.159 0.000 0.787 160 K HN 0.932 nan 8.250 nan 0.000 0.481 161 G N 1.001 109.881 108.800 0.134 0.000 3.106 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G C 0.378 175.321 174.900 0.071 0.000 0.563 161 G CA 0.385 45.537 45.100 0.087 0.000 0.945 161 G HN 0.360 nan 8.290 nan 0.000 0.470 162 S N 0.222 115.900 115.700 -0.037 0.000 1.811 162 S HA -0.264 4.206 4.470 -0.000 0.000 0.234 162 S C 0.810 175.215 174.600 -0.324 0.000 0.947 162 S CA 2.099 60.162 58.200 -0.229 0.000 1.485 162 S CB -1.253 61.721 63.200 -0.376 0.000 1.892 162 S HN 1.365 nan 8.310 nan 0.000 0.542 163 Y N 1.006 121.331 120.300 0.041 0.000 2.528 163 Y HA 0.643 5.193 4.550 -0.000 0.000 0.335 163 Y C 0.526 176.433 175.900 0.012 0.000 1.093 163 Y CA -0.605 57.482 58.100 -0.020 0.000 1.134 163 Y CB 1.701 40.145 38.460 -0.027 0.000 1.253 163 Y HN -0.004 nan 8.280 nan 0.000 0.478 164 T N 2.924 117.504 114.554 0.045 0.000 2.879 164 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 164 T C -1.289 173.319 174.700 -0.153 0.000 0.993 164 T CA -0.682 61.443 62.100 0.041 0.000 0.975 164 T CB 0.247 69.119 68.868 0.007 0.000 0.981 164 T HN 0.207 nan 8.240 nan 0.000 0.439 165 F N 1.593 121.519 119.950 -0.039 0.000 2.450 165 F HA 0.568 5.095 4.527 -0.000 0.000 0.332 165 F C 0.331 175.986 175.800 -0.243 0.000 1.093 165 F CA -1.152 56.783 58.000 -0.109 0.000 1.003 165 F CB 1.192 40.142 39.000 -0.083 0.000 1.151 165 F HN 0.186 nan 8.300 nan 0.000 0.474 166 V N 4.671 124.410 119.914 -0.291 0.000 2.583 166 V HA 0.239 4.359 4.120 -0.000 0.000 0.287 166 V C -1.994 173.586 176.094 -0.857 0.000 1.051 166 V CA -1.610 60.285 62.300 -0.675 0.000 1.010 166 V CB 0.940 32.056 31.823 -1.178 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 -0.880 176.193 177.300 -0.379 0.000 1.318 167 P CA -0.344 62.538 63.100 -0.364 0.000 0.819 167 P CB 0.219 31.806 31.700 -0.188 0.000 0.927 168 W N 4.071 125.397 121.300 0.043 0.000 2.237 168 W HA 0.449 5.109 4.660 -0.000 0.000 0.335 168 W C 0.149 176.690 176.519 0.037 0.000 1.230 168 W CA -0.757 56.619 57.345 0.051 0.000 1.253 168 W CB 0.762 30.268 29.460 0.077 0.000 1.129 168 W HN 0.206 nan 8.180 nan 0.000 0.590 169 L N 3.758 125.196 121.223 0.358 0.000 2.410 169 L HA 0.464 4.803 4.340 -0.000 0.000 0.270 169 L C -0.991 175.984 176.870 0.174 0.000 0.983 169 L CA -1.075 53.885 54.840 0.201 0.000 0.822 169 L CB 1.320 43.471 42.059 0.154 0.000 1.285 169 L HN 0.365 nan 8.230 nan 0.000 0.409 170 L N 3.381 124.667 121.223 0.105 0.000 2.534 170 L HA 0.192 4.532 4.340 -0.000 0.000 0.271 170 L C 1.206 178.119 176.870 0.072 0.000 1.178 170 L CA 1.024 55.895 54.840 0.050 0.000 0.907 170 L CB 1.008 43.079 42.059 0.021 0.000 1.164 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.170 120.907 115.700 0.062 0.000 2.371 171 S HA 0.195 4.664 4.470 -0.000 0.000 0.221 171 S C 0.055 174.805 174.600 0.251 0.000 1.036 171 S CA 0.710 58.999 58.200 0.148 0.000 0.965 171 S CB -0.062 63.242 63.200 0.173 0.000 0.845 171 S HN 0.689 nan 8.310 nan 0.000 0.475 172 F N -0.264 119.692 119.950 0.011 0.000 2.725 172 F HA 0.597 5.123 4.527 -0.000 0.000 0.311 172 F C -1.407 174.393 175.800 0.000 0.000 1.121 172 F CA -1.192 56.813 58.000 0.008 0.000 0.978 172 F CB 0.884 39.890 39.000 0.010 0.000 1.274 172 F HN -0.065 nan 8.300 nan 0.000 0.440 173 K N 3.866 124.285 120.400 0.031 0.000 2.507 173 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 173 K C -1.716 174.965 176.600 0.135 0.000 0.943 173 K CA -0.756 55.486 56.287 -0.076 0.000 0.808 173 K CB 1.934 34.402 32.500 -0.054 0.000 1.142 173 K HN 1.017 nan 8.250 nan 0.000 0.426 174 R N 3.068 123.659 120.500 0.151 0.000 2.534 174 R HA 0.517 4.856 4.340 -0.000 0.000 0.301 174 R C -0.361 176.003 176.300 0.106 0.000 0.961 174 R CA 0.472 56.689 56.100 0.195 0.000 0.871 174 R CB 1.511 32.001 30.300 0.316 0.000 1.170 174 R HN 0.952 nan 8.270 nan 0.000 0.446 175 G N 1.404 110.252 108.800 0.079 0.000 2.660 175 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 175 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 175 G C 0.054 174.979 174.900 0.042 0.000 1.345 175 G CA 0.005 45.139 45.100 0.057 0.000 0.877 175 G HN 0.758 nan 8.290 nan 0.000 0.549 176 S N -1.652 114.071 115.700 0.039 0.000 2.666 176 S HA 0.592 5.062 4.470 -0.000 0.000 0.239 176 S C 2.020 176.643 174.600 0.038 0.000 1.031 176 S CA 1.094 59.312 58.200 0.030 0.000 1.015 176 S CB 0.881 64.096 63.200 0.025 0.000 0.981 176 S HN 2.119 nan 8.310 nan 0.000 0.547 177 A N 1.501 124.360 122.820 0.065 0.000 2.014 177 A HA 0.476 4.796 4.320 -0.000 0.000 0.218 177 A C 0.734 178.375 177.584 0.094 0.000 1.163 177 A CA 0.559 52.664 52.037 0.113 0.000 0.652 177 A CB -0.246 18.865 19.000 0.186 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.890 120.359 121.223 0.044 0.000 2.354 178 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 178 L C -0.470 176.357 176.870 -0.071 0.000 1.005 178 L CA -0.523 54.291 54.840 -0.043 0.000 0.819 178 L CB 2.159 44.175 42.059 -0.070 0.000 1.311 178 L HN 0.201 nan 8.230 nan 0.000 0.423 179 E N 0.671 120.812 120.200 -0.100 0.000 2.408 179 E HA 0.273 4.623 4.350 -0.000 0.000 0.275 179 E C -1.599 174.939 176.600 -0.103 0.000 0.935 179 E CA -0.766 55.583 56.400 -0.085 0.000 0.775 179 E CB 2.957 32.623 29.700 -0.056 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.279 122.431 120.200 -0.080 0.000 2.216 180 E HA 0.237 4.586 4.350 -0.000 0.000 0.279 180 E C -1.262 175.317 176.600 -0.035 0.000 0.997 180 E CA -0.325 56.036 56.400 -0.065 0.000 0.817 180 E CB 1.179 30.853 29.700 -0.043 0.000 1.096 180 E HN 0.286 nan 8.360 nan 0.000 0.393 181 K N 4.324 124.710 120.400 -0.024 0.000 2.637 181 K HA 0.098 4.418 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 -0.268 56.009 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 0.664 nan 8.250 nan 0.000 0.443 182 E N 3.208 123.411 120.200 0.006 0.000 2.228 182 E HA -0.351 3.999 4.350 -0.000 0.000 0.213 182 E C -0.454 176.165 176.600 0.032 0.000 1.282 182 E CA 0.741 57.144 56.400 0.005 0.000 0.707 182 E CB -1.113 28.575 29.700 -0.020 0.000 1.150 182 E HN 0.904 nan 8.360 nan 0.000 0.362 183 N N -0.717 118.035 118.700 0.087 0.000 2.782 183 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 183 N C -0.722 174.950 175.510 0.270 0.000 1.101 183 N CA 1.775 54.946 53.050 0.202 0.000 0.764 183 N CB -0.174 38.401 38.487 0.147 0.000 1.122 183 N HN 0.350 nan 8.380 nan 0.000 0.561 184 K N 0.068 120.552 120.400 0.141 0.000 2.480 184 K HA 0.568 4.888 4.320 -0.000 0.000 0.258 184 K C -0.292 176.312 176.600 0.006 0.000 0.990 184 K CA -0.681 55.678 56.287 0.121 0.000 0.857 184 K CB 1.696 34.236 32.500 0.067 0.000 1.384 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.621 123.156 120.570 -0.057 0.000 2.315 185 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 185 I C -0.763 175.254 176.117 -0.167 0.000 1.006 185 I CA -0.828 60.353 61.300 -0.198 0.000 1.265 185 I CB 0.920 38.679 38.000 -0.402 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.602 129.734 121.223 -0.152 0.000 2.282 186 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 186 L C -0.389 176.382 176.870 -0.165 0.000 1.033 186 L CA -0.267 54.491 54.840 -0.136 0.000 0.807 186 L CB 1.513 43.517 42.059 -0.092 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.321 126.120 119.914 -0.192 0.000 2.530 187 V HA 0.332 4.452 4.120 -0.000 0.000 0.282 187 V C 0.759 176.795 176.094 -0.097 0.000 1.048 187 V CA -0.388 61.790 62.300 -0.204 0.000 0.997 187 V CB 0.990 32.643 31.823 -0.282 0.000 0.987 187 V HN 0.775 nan 8.190 nan 0.000 0.477 188 K N 2.764 123.145 120.400 -0.033 0.000 2.402 188 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 188 K C -0.005 176.613 176.600 0.029 0.000 1.056 188 K CA 0.095 56.378 56.287 -0.007 0.000 1.069 188 K CB 1.210 33.709 32.500 -0.002 0.000 0.888 188 K HN 0.699 nan 8.250 nan 0.000 0.546 189 E N 0.948 121.197 120.200 0.082 0.000 2.287 189 E HA 0.177 4.527 4.350 -0.000 0.000 0.274 189 E C -1.233 175.460 176.600 0.155 0.000 0.896 189 E CA -0.241 56.219 56.400 0.099 0.000 0.788 189 E CB 1.891 31.651 29.700 0.101 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.552 116.155 114.554 0.082 0.000 2.946 190 T HA 0.456 4.806 4.350 -0.000 0.000 0.311 190 T C 0.341 175.083 174.700 0.071 0.000 1.063 190 T CA 0.515 62.661 62.100 0.076 0.000 1.139 190 T CB 0.797 69.674 68.868 0.014 0.000 0.994 190 T HN 0.719 nan 8.240 nan 0.000 0.547 191 G N 1.128 109.976 108.800 0.079 0.000 2.317 191 G HA2 0.369 4.328 3.960 -0.000 0.000 0.293 191 G HA3 0.369 4.328 3.960 -0.000 0.000 0.293 191 G C -2.245 172.562 174.900 -0.155 0.000 1.287 191 G CA -0.991 44.038 45.100 -0.117 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.148 120.093 120.300 -0.098 0.000 2.326 192 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 192 Y C -0.107 175.705 175.900 -0.147 0.000 1.023 192 Y CA -0.266 57.846 58.100 0.021 0.000 1.143 192 Y CB 1.311 39.783 38.460 0.021 0.000 1.183 192 Y HN 0.371 nan 8.280 nan 0.000 0.485 193 F N 2.806 122.907 119.950 0.250 0.000 2.561 193 F HA 0.420 4.947 4.527 -0.000 0.000 0.321 193 F C -0.834 175.138 175.800 0.286 0.000 1.065 193 F CA -1.482 56.647 58.000 0.215 0.000 0.934 193 F CB 1.316 40.384 39.000 0.113 0.000 1.215 193 F HN 0.261 nan 8.300 nan 0.000 0.471 194 F N 4.140 124.285 119.950 0.325 0.000 2.361 194 F HA 0.660 5.187 4.527 -0.000 0.000 0.364 194 F C -0.863 175.105 175.800 0.280 0.000 1.117 194 F CA -1.018 57.134 58.000 0.253 0.000 1.071 194 F CB 0.161 39.273 39.000 0.188 0.000 1.188 194 F HN 0.237 nan 8.300 nan 0.000 0.464 195 I N 7.542 127.953 120.570 -0.265 0.000 2.437 195 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 195 I C -1.072 174.753 176.117 -0.487 0.000 0.984 195 I CA -1.062 60.083 61.300 -0.259 0.000 1.214 195 I CB 1.422 39.424 38.000 0.003 0.000 1.365 195 I HN 0.599 nan 8.210 nan 0.000 0.469 196 Y N 2.620 122.687 120.300 -0.388 0.000 2.562 196 Y HA 0.916 5.466 4.550 -0.000 0.000 0.345 196 Y C -0.518 175.301 175.900 -0.134 0.000 1.045 196 Y CA -1.195 56.663 58.100 -0.404 0.000 1.028 196 Y CB 1.824 40.099 38.460 -0.308 0.000 1.297 196 Y HN 0.628 nan 8.280 nan 0.000 0.463 197 G N 1.743 110.409 108.800 -0.225 0.000 2.755 197 G HA2 0.489 4.449 3.960 -0.000 0.000 0.297 197 G HA3 0.489 4.449 3.960 -0.000 0.000 0.297 197 G C -2.575 172.111 174.900 -0.356 0.000 1.441 197 G CA -0.952 44.029 45.100 -0.198 0.000 0.964 197 G HN 0.893 nan 8.290 nan 0.000 0.540 198 Q N 0.708 120.165 119.800 -0.571 0.000 2.359 198 Q HA 0.744 5.084 4.340 -0.000 0.000 0.274 198 Q C -1.781 173.923 176.000 -0.493 0.000 1.074 198 Q CA -0.734 54.785 55.803 -0.474 0.000 0.810 198 Q CB 2.945 31.358 28.738 -0.542 0.000 1.342 198 Q HN 0.491 nan 8.270 nan 0.000 0.427 199 V N 3.270 123.004 119.914 -0.301 0.000 2.841 199 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 199 V C -1.256 174.623 176.094 -0.358 0.000 1.090 199 V CA -0.904 61.152 62.300 -0.407 0.000 0.930 199 V CB 1.891 33.338 31.823 -0.627 0.000 1.014 199 V HN 0.775 nan 8.190 nan 0.000 0.425 200 L N 4.835 125.840 121.223 -0.364 0.000 2.262 200 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 200 L C -1.099 175.571 176.870 -0.332 0.000 1.035 200 L CA -0.056 54.658 54.840 -0.210 0.000 0.820 200 L CB 0.410 42.423 42.059 -0.078 0.000 1.204 200 L HN 0.542 nan 8.230 nan 0.000 0.424 201 Y N 2.555 122.860 120.300 0.009 0.000 2.313 201 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 201 Y C 1.351 177.251 175.900 -0.001 0.000 1.071 201 Y CA -0.016 58.083 58.100 -0.002 0.000 1.169 201 Y CB 1.496 39.952 38.460 -0.006 0.000 1.192 201 Y HN 0.675 nan 8.280 nan 0.000 0.487 202 T N -2.345 112.279 114.554 0.116 0.000 3.288 202 T HA 0.123 4.473 4.350 -0.000 0.000 0.293 202 T C -0.359 174.384 174.700 0.072 0.000 1.008 202 T CA -0.551 61.593 62.100 0.072 0.000 0.929 202 T CB -0.150 68.737 68.868 0.032 0.000 1.152 202 T HN 0.512 nan 8.240 nan 0.000 0.517 203 D N 1.290 121.752 120.400 0.104 0.000 2.255 203 D HA 0.303 4.943 4.640 -0.000 0.000 0.249 203 D C 0.730 177.057 176.300 0.045 0.000 1.078 203 D CA -0.374 53.669 54.000 0.072 0.000 0.896 203 D CB 1.988 42.841 40.800 0.088 0.000 1.194 203 D HN 0.037 nan 8.370 nan 0.000 0.429 204 K N 0.703 121.124 120.400 0.035 0.000 2.365 204 K HA 0.044 4.364 4.320 -0.000 0.000 0.197 204 K C 0.342 176.965 176.600 0.037 0.000 1.042 204 K CA 0.239 56.546 56.287 0.033 0.000 0.987 204 K CB -0.021 32.497 32.500 0.031 0.000 0.779 204 K HN 0.347 nan 8.250 nan 0.000 0.484 205 T N 1.033 115.606 114.554 0.033 0.000 2.946 205 T HA -0.128 4.222 4.350 -0.000 0.000 0.312 205 T C 0.915 175.647 174.700 0.053 0.000 1.066 205 T CA 0.571 62.706 62.100 0.059 0.000 1.138 205 T CB 0.167 69.047 68.868 0.020 0.000 1.014 205 T HN 0.401 nan 8.240 nan 0.000 0.544 206 Y N 1.427 121.704 120.300 -0.038 0.000 2.298 206 Y HA 0.162 4.712 4.550 -0.000 0.000 0.287 206 Y C 0.624 176.491 175.900 -0.055 0.000 1.164 206 Y CA 0.516 58.592 58.100 -0.039 0.000 1.229 206 Y CB 0.068 38.507 38.460 -0.035 0.000 0.977 206 Y HN 0.604 nan 8.280 nan 0.000 0.538 207 A N 1.379 123.670 122.820 -0.882 0.000 2.465 207 A HA 0.651 4.971 4.320 -0.000 0.000 0.292 207 A C -0.948 176.302 177.584 -0.557 0.000 1.041 207 A CA -0.927 50.628 52.037 -0.803 0.000 0.718 207 A CB 1.074 19.372 19.000 -1.171 0.000 1.266 207 A HN 0.198 nan 8.150 nan 0.000 0.403 208 M N 0.926 120.226 119.600 -0.500 0.000 2.777 208 M HA 0.896 5.376 4.480 -0.000 0.000 0.307 208 M C 0.485 176.310 176.300 -0.792 0.000 1.228 208 M CA -0.108 54.791 55.300 -0.667 0.000 0.871 208 M CB 1.695 33.787 32.600 -0.847 0.000 1.721 208 M HN 1.622 nan 8.290 nan 0.000 0.487 209 G N 0.144 108.378 108.800 -0.944 0.000 2.320 209 G HA2 0.460 4.420 3.960 -0.000 0.000 0.297 209 G HA3 0.460 4.420 3.960 -0.000 0.000 0.297 209 G C -2.014 172.823 174.900 -0.106 0.000 1.344 209 G CA -0.777 44.009 45.100 -0.523 0.000 0.851 209 G HN 1.086 nan 8.290 nan 0.000 0.567 210 H N -2.102 116.969 119.070 0.002 0.000 2.960 210 H HA 0.838 5.393 4.556 -0.000 0.000 0.338 210 H C -0.966 174.341 175.328 -0.035 0.000 1.261 210 H CA -1.300 54.751 56.048 0.005 0.000 1.136 210 H CB 1.586 31.369 29.762 0.036 0.000 1.875 210 H HN 0.553 nan 8.280 nan 0.000 0.550 211 L N 1.443 122.698 121.223 0.055 0.000 2.362 211 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 211 L C -0.751 176.123 176.870 0.007 0.000 0.998 211 L CA -0.841 54.001 54.840 0.003 0.000 0.820 211 L CB 2.093 44.138 42.059 -0.023 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.250 123.848 120.570 0.047 0.000 2.306 212 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 212 I C -0.138 175.989 176.117 0.016 0.000 1.036 212 I CA -0.147 61.179 61.300 0.045 0.000 1.221 212 I CB 1.016 39.147 38.000 0.219 0.000 1.385 212 I HN 0.654 nan 8.210 nan 0.000 0.472 213 Q N 5.915 125.708 119.800 -0.011 0.000 2.248 213 Q HA 0.599 4.939 4.340 -0.000 0.000 0.263 213 Q C -0.430 175.562 176.000 -0.013 0.000 1.007 213 Q CA -0.981 54.803 55.803 -0.032 0.000 0.877 213 Q CB 2.738 31.447 28.738 -0.047 0.000 1.315 213 Q HN 0.478 nan 8.270 nan 0.000 0.454 214 R N 1.057 121.532 120.500 -0.042 0.000 2.480 214 R HA 0.315 4.655 4.340 -0.000 0.000 0.306 214 R C -1.199 175.075 176.300 -0.044 0.000 0.958 214 R CA -0.565 55.508 56.100 -0.046 0.000 0.861 214 R CB 0.931 31.192 30.300 -0.065 0.000 1.171 214 R HN 0.485 nan 8.270 nan 0.000 0.445 215 K N 4.400 124.774 120.400 -0.045 0.000 2.300 215 K HA 0.202 4.522 4.320 -0.000 0.000 0.264 215 K C -0.628 175.939 176.600 -0.055 0.000 1.083 215 K CA -0.485 55.776 56.287 -0.044 0.000 0.958 215 K CB 1.409 33.884 32.500 -0.041 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.190 121.563 120.400 -0.045 0.000 2.489 216 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 216 K C 1.030 177.595 176.600 -0.058 0.000 1.000 216 K CA -0.193 56.067 56.287 -0.046 0.000 1.012 216 K CB 1.017 33.513 32.500 -0.008 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.707 123.558 119.914 -0.104 0.000 2.878 217 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 217 V C 0.103 176.197 176.094 -0.001 0.000 1.075 217 V CA 0.965 63.202 62.300 -0.106 0.000 1.096 217 V CB -0.187 31.508 31.823 -0.213 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.478 118.539 119.070 -0.089 0.000 2.504 218 H HA 0.614 5.170 4.556 -0.000 0.000 0.322 218 H C -0.995 174.206 175.328 -0.212 0.000 1.055 218 H CA -0.765 55.178 56.048 -0.175 0.000 1.231 218 H CB 1.670 31.390 29.762 -0.069 0.000 1.417 218 H HN 0.170 nan 8.280 nan 0.000 0.472 219 V N 4.972 124.718 119.914 -0.279 0.000 2.638 219 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 219 V C -0.824 174.991 176.094 -0.465 0.000 1.052 219 V CA -0.814 61.352 62.300 -0.222 0.000 0.885 219 V CB 1.388 33.146 31.823 -0.108 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.980 121.937 119.950 0.010 0.000 2.508 220 F HA 0.780 5.307 4.527 -0.000 0.000 0.325 220 F C 1.188 176.988 175.800 -0.000 0.000 1.090 220 F CA 0.428 58.426 58.000 -0.002 0.000 0.945 220 F CB 1.819 40.816 39.000 -0.006 0.000 1.156 220 F HN 0.839 nan 8.300 nan 0.000 0.463 221 G N 2.361 111.261 108.800 0.166 0.000 2.672 221 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.324 221 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.324 221 G C 0.563 175.501 174.900 0.064 0.000 1.286 221 G CA 0.791 45.949 45.100 0.097 0.000 1.004 221 G HN 0.889 nan 8.290 nan 0.000 0.548 222 D N 1.614 122.048 120.400 0.057 0.000 2.352 222 D HA 0.163 4.803 4.640 -0.000 0.000 0.236 222 D C 0.724 177.050 176.300 0.043 0.000 1.148 222 D CA 0.489 54.513 54.000 0.040 0.000 0.844 222 D CB -0.300 40.519 40.800 0.031 0.000 0.933 222 D HN 0.676 nan 8.370 nan 0.000 0.507 223 E N 0.176 120.413 120.200 0.063 0.000 2.418 223 E HA 0.180 4.530 4.350 -0.000 0.000 0.261 223 E C -0.099 176.524 176.600 0.037 0.000 1.070 223 E CA -0.209 56.228 56.400 0.063 0.000 0.931 223 E CB 1.077 30.840 29.700 0.104 0.000 0.954 223 E HN 0.263 nan 8.360 nan 0.000 0.439 224 L N 1.976 123.216 121.223 0.029 0.000 2.289 224 L HA 0.069 4.409 4.340 -0.000 0.000 0.285 224 L C 1.444 178.320 176.870 0.010 0.000 1.049 224 L CA -0.192 54.657 54.840 0.016 0.000 0.804 224 L CB 1.433 43.499 42.059 0.012 0.000 1.195 224 L HN 0.611 nan 8.230 nan 0.000 0.428 225 S N 2.698 118.398 115.700 0.000 0.000 2.453 225 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 225 S C 0.320 174.911 174.600 -0.014 0.000 1.005 225 S CA 0.169 58.364 58.200 -0.009 0.000 0.949 225 S CB -0.067 63.123 63.200 -0.017 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.234 123.449 121.223 -0.013 0.000 2.305 226 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 226 L C -1.129 175.727 176.870 -0.024 0.000 1.013 226 L CA -0.550 54.277 54.840 -0.022 0.000 0.819 226 L CB 1.762 43.807 42.059 -0.023 0.000 1.227 226 L HN 0.017 nan 8.230 nan 0.000 0.417 227 V N 3.407 123.298 119.914 -0.037 0.000 2.555 227 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 227 V C -0.023 176.026 176.094 -0.075 0.000 1.038 227 V CA -0.610 61.660 62.300 -0.050 0.000 0.887 227 V CB 2.123 33.913 31.823 -0.054 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.130 120.635 114.554 -0.081 0.000 2.727 228 T HA 0.396 4.746 4.350 -0.000 0.000 0.298 228 T C 1.182 175.767 174.700 -0.191 0.000 0.942 228 T CA -0.192 61.847 62.100 -0.101 0.000 0.997 228 T CB 0.773 69.603 68.868 -0.064 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.342 123.385 121.223 -0.301 0.000 2.068 229 L HA 0.264 4.604 4.340 -0.000 0.000 0.204 229 L C -0.129 176.146 176.870 -0.992 0.000 1.076 229 L CA 1.146 55.551 54.840 -0.725 0.000 0.753 229 L CB 0.030 41.545 42.059 -0.907 0.000 0.910 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -1.039 118.901 119.950 -0.016 0.000 2.601 230 F HA 0.503 5.030 4.527 -0.000 0.000 0.309 230 F C -0.248 175.515 175.800 -0.061 0.000 1.089 230 F CA -1.031 56.951 58.000 -0.030 0.000 0.940 230 F CB 1.472 40.453 39.000 -0.032 0.000 1.273 230 F HN -0.150 nan 8.300 nan 0.000 0.450 231 R N 0.880 121.438 120.500 0.097 0.000 2.621 231 R HA 0.812 5.152 4.340 -0.000 0.000 0.284 231 R C -1.988 174.242 176.300 -0.117 0.000 0.998 231 R CA -0.522 55.549 56.100 -0.048 0.000 0.895 231 R CB 1.435 31.701 30.300 -0.057 0.000 1.195 231 R HN 0.802 nan 8.270 nan 0.000 0.450 232 c N 4.600 123.012 118.600 -0.314 0.000 2.366 232 c HA 0.801 5.370 4.570 -0.000 0.000 0.345 232 c C -0.146 173.769 174.090 -0.292 0.000 1.209 232 c CA -0.518 55.625 56.329 -0.311 0.000 2.050 232 c CB 0.407 42.609 42.510 -0.514 0.000 2.359 232 c HN 0.913 nan 8.230 nan 0.000 0.527 233 I N 4.930 125.387 120.570 -0.189 0.000 2.710 233 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 233 I C -1.769 174.247 176.117 -0.168 0.000 1.318 233 I CA -0.137 61.034 61.300 -0.214 0.000 1.045 233 I CB 1.736 39.622 38.000 -0.190 0.000 1.307 233 I HN 0.577 nan 8.210 nan 0.000 0.424 234 Q N 5.643 125.312 119.800 -0.219 0.000 2.347 234 Q HA 0.442 4.782 4.340 -0.000 0.000 0.271 234 Q C -1.254 174.633 176.000 -0.189 0.000 1.064 234 Q CA -0.861 54.851 55.803 -0.152 0.000 0.800 234 Q CB 2.668 31.355 28.738 -0.085 0.000 1.304 234 Q HN 0.610 nan 8.270 nan 0.000 0.438 235 N N 2.283 120.906 118.700 -0.128 0.000 2.513 235 N HA 0.281 5.021 4.740 -0.000 0.000 0.268 235 N C -0.318 175.145 175.510 -0.078 0.000 1.180 235 N CA 0.219 53.197 53.050 -0.120 0.000 0.948 235 N CB 0.711 39.168 38.487 -0.051 0.000 1.083 235 N HN 0.391 nan 8.380 nan 0.000 0.455 236 M N 2.373 121.929 119.600 -0.073 0.000 2.578 236 M HA 0.503 4.983 4.480 -0.000 0.000 0.321 236 M C -1.979 174.326 176.300 0.007 0.000 1.182 236 M CA -1.975 53.309 55.300 -0.026 0.000 0.965 236 M CB 1.089 33.669 32.600 -0.032 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.370 nan 4.420 nan 0.000 0.284 237 P C -0.432 176.885 177.300 0.028 0.000 1.292 237 P CA -0.245 62.869 63.100 0.024 0.000 0.800 237 P CB 1.348 33.061 31.700 0.022 0.000 1.188 238 E N -1.200 119.015 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 238 E C -0.168 176.445 176.600 0.022 0.000 1.033 238 E CA 0.417 56.832 56.400 0.025 0.000 0.886 238 E CB 0.255 29.969 29.700 0.023 0.000 0.944 238 E HN 0.516 nan 8.360 nan 0.000 0.492 239 T N -1.104 113.463 114.554 0.021 0.000 2.881 239 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 239 T C 0.054 174.766 174.700 0.021 0.000 0.990 239 T CA -0.831 61.280 62.100 0.019 0.000 0.976 239 T CB 1.166 70.044 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.627 121.863 121.223 0.021 0.000 3.573 240 L HA -0.095 4.245 4.340 -0.000 0.000 0.578 240 L C -2.445 174.442 176.870 0.029 0.000 1.299 240 L CA -0.601 54.253 54.840 0.023 0.000 0.914 240 L CB -1.490 40.582 42.059 0.021 0.000 1.563 240 L HN 0.519 nan 8.230 nan 0.000 0.860 241 P HA 0.231 nan 4.420 nan 0.000 0.271 241 P C -0.440 176.891 177.300 0.051 0.000 1.233 241 P CA 0.154 63.279 63.100 0.042 0.000 0.764 241 P CB 0.593 32.320 31.700 0.046 0.000 0.825 242 N N 2.282 121.015 118.700 0.055 0.000 2.751 242 N HA 0.214 4.954 4.740 -0.000 0.000 0.234 242 N C -1.343 174.210 175.510 0.072 0.000 1.403 242 N CA -0.473 52.613 53.050 0.059 0.000 0.747 242 N CB 0.260 38.774 38.487 0.044 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.474 119.238 118.700 0.107 0.000 2.354 243 N HA 0.367 5.107 4.740 -0.000 0.000 0.287 243 N C -0.662 174.954 175.510 0.177 0.000 1.016 243 N CA -0.373 52.751 53.050 0.122 0.000 0.871 243 N CB 1.735 40.285 38.487 0.106 0.000 1.299 243 N HN 0.419 nan 8.380 nan 0.000 0.482 244 S N 0.296 116.081 115.700 0.142 0.000 2.672 244 S HA 0.595 5.065 4.470 -0.000 0.000 0.276 244 S C -0.212 174.512 174.600 0.207 0.000 1.207 244 S CA -0.560 57.728 58.200 0.146 0.000 1.002 244 S CB 1.437 64.703 63.200 0.111 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.428 121.180 118.600 0.252 0.000 2.505 245 c HA 0.652 5.222 4.570 -0.000 0.000 0.342 245 c C -1.441 172.843 174.090 0.324 0.000 1.121 245 c CA -0.579 55.924 56.329 0.289 0.000 1.306 245 c CB -0.138 42.602 42.510 0.383 0.000 1.897 245 c HN 0.910 nan 8.230 nan 0.000 0.446 246 Y N 3.730 124.107 120.300 0.128 0.000 2.429 246 Y HA 0.774 5.324 4.550 -0.000 0.000 0.342 246 Y C -0.144 175.812 175.900 0.093 0.000 1.004 246 Y CA -0.065 58.106 58.100 0.118 0.000 1.075 246 Y CB 1.747 40.274 38.460 0.112 0.000 1.214 246 Y HN 0.625 nan 8.280 nan 0.000 0.455 247 S N 3.526 119.043 115.700 -0.304 0.000 2.535 247 S HA 0.900 5.370 4.470 -0.000 0.000 0.272 247 S C -1.850 172.447 174.600 -0.507 0.000 1.149 247 S CA 0.032 58.115 58.200 -0.196 0.000 0.888 247 S CB 0.771 63.919 63.200 -0.086 0.000 1.110 247 S HN 1.301 nan 8.310 nan 0.000 0.463 248 A N 2.178 124.731 122.820 -0.446 0.000 2.604 248 A HA 0.978 5.298 4.320 -0.000 0.000 0.295 248 A C -0.129 176.937 177.584 -0.864 0.000 1.067 248 A CA -0.117 51.491 52.037 -0.715 0.000 0.683 248 A CB 1.121 19.838 19.000 -0.471 0.000 1.281 248 A HN 1.619 nan 8.150 nan 0.000 0.407 249 G N -0.425 107.612 108.800 -1.271 0.000 2.606 249 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 249 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 249 G C -1.532 173.347 174.900 -0.036 0.000 1.360 249 G CA -0.584 44.133 45.100 -0.639 0.000 0.783 249 G HN 0.784 nan 8.290 nan 0.000 0.484 250 I N 0.637 121.428 120.570 0.369 0.000 2.460 250 I HA 0.678 4.848 4.170 -0.000 0.000 0.298 250 I C 0.359 176.757 176.117 0.468 0.000 0.989 250 I CA -0.691 60.866 61.300 0.429 0.000 1.173 250 I CB 1.881 40.090 38.000 0.349 0.000 1.338 250 I HN 0.742 nan 8.210 nan 0.000 0.456 251 A N 4.697 127.777 122.820 0.432 0.000 2.572 251 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 251 A C -1.195 176.602 177.584 0.355 0.000 1.072 251 A CA -0.758 51.476 52.037 0.329 0.000 0.691 251 A CB 1.839 20.962 19.000 0.205 0.000 1.291 251 A HN 0.596 nan 8.150 nan 0.000 0.404 252 K N 1.373 121.917 120.400 0.241 0.000 2.248 252 K HA 0.680 5.000 4.320 -0.000 0.000 0.281 252 K C -1.420 175.205 176.600 0.042 0.000 1.054 252 K CA 0.068 56.389 56.287 0.057 0.000 0.903 252 K CB 0.194 32.652 32.500 -0.070 0.000 1.077 252 K HN 0.555 nan 8.250 nan 0.000 0.474 253 L N 2.878 124.151 121.223 0.083 0.000 2.346 253 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 253 L C -0.291 176.574 176.870 -0.008 0.000 1.007 253 L CA -1.188 53.645 54.840 -0.012 0.000 0.818 253 L CB 1.998 43.937 42.059 -0.199 0.000 1.284 253 L HN 0.651 nan 8.230 nan 0.000 0.424 254 E N 1.232 121.389 120.200 -0.070 0.000 2.214 254 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 254 E C -0.626 175.903 176.600 -0.118 0.000 0.977 254 E CA -0.565 55.784 56.400 -0.085 0.000 0.827 254 E CB 1.378 30.998 29.700 -0.134 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.217 122.364 120.200 -0.088 0.000 2.491 255 E HA 0.082 4.432 4.350 -0.000 0.000 0.250 255 E C 0.222 176.737 176.600 -0.141 0.000 1.061 255 E CA 1.117 57.468 56.400 -0.082 0.000 0.942 255 E CB -0.361 29.314 29.700 -0.041 0.000 0.957 255 E HN 0.782 nan 8.360 nan 0.000 0.480 256 G N 4.269 112.990 108.800 -0.132 0.000 2.336 256 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.194 256 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.194 256 G C -0.124 174.692 174.900 -0.140 0.000 0.999 256 G CA -0.104 44.915 45.100 -0.135 0.000 0.669 256 G HN 0.602 nan 8.290 nan 0.000 0.482 257 D N 1.330 121.636 120.400 -0.158 0.000 2.360 257 D HA 0.522 5.162 4.640 -0.000 0.000 0.242 257 D C 0.477 176.696 176.300 -0.135 0.000 1.184 257 D CA 0.455 54.369 54.000 -0.142 0.000 0.930 257 D CB 0.810 41.520 40.800 -0.150 0.000 1.161 257 D HN 0.535 nan 8.370 nan 0.000 0.447 258 E N 0.133 120.269 120.200 -0.106 0.000 2.293 258 E HA 0.469 4.819 4.350 -0.000 0.000 0.270 258 E C -0.672 175.891 176.600 -0.061 0.000 0.879 258 E CA -0.686 55.661 56.400 -0.089 0.000 0.756 258 E CB 2.098 31.764 29.700 -0.057 0.000 1.208 258 E HN 0.177 nan 8.360 nan 0.000 0.428 259 L N 2.758 123.953 121.223 -0.047 0.000 2.317 259 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 259 L C -0.304 176.685 176.870 0.198 0.000 1.024 259 L CA -0.625 54.246 54.840 0.051 0.000 0.810 259 L CB 1.361 43.422 42.059 0.003 0.000 1.240 259 L HN 0.557 nan 8.230 nan 0.000 0.427 260 Q N 3.200 123.121 119.800 0.202 0.000 2.379 260 Q HA 0.637 4.977 4.340 -0.000 0.000 0.278 260 Q C -1.562 174.397 176.000 -0.068 0.000 1.068 260 Q CA -0.881 55.032 55.803 0.183 0.000 0.816 260 Q CB 3.013 31.868 28.738 0.195 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.869 122.934 121.223 -0.264 0.000 2.298 261 L HA 0.878 5.218 4.340 -0.000 0.000 0.284 261 L C -1.370 175.359 176.870 -0.236 0.000 1.013 261 L CA -0.525 54.059 54.840 -0.427 0.000 0.824 261 L CB 1.255 42.813 42.059 -0.834 0.000 1.221 261 L HN 0.923 nan 8.230 nan 0.000 0.418 262 A N 6.328 128.967 122.820 -0.301 0.000 2.355 262 A HA 0.701 5.021 4.320 -0.000 0.000 0.317 262 A C -0.776 176.656 177.584 -0.253 0.000 1.094 262 A CA -0.575 51.107 52.037 -0.592 0.000 0.764 262 A CB 1.067 19.600 19.000 -0.779 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.078 124.505 120.570 -0.238 0.000 2.330 263 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 263 I C -1.904 174.242 176.117 0.049 0.000 1.025 263 I CA -1.945 59.353 61.300 -0.002 0.000 1.197 263 I CB 1.866 39.895 38.000 0.047 0.000 1.358 263 I HN 0.439 nan 8.210 nan 0.000 0.467 264 P HA 0.115 nan 4.420 nan 0.000 0.231 264 P C -0.602 176.613 177.300 -0.141 0.000 1.756 264 P CA 0.136 63.210 63.100 -0.044 0.000 0.990 264 P CB -0.111 31.587 31.700 -0.003 0.000 1.973 265 R N 0.754 121.195 120.500 -0.098 0.000 2.561 265 R HA 0.283 4.623 4.340 -0.000 0.000 0.266 265 R C -0.429 175.844 176.300 -0.045 0.000 1.091 265 R CA -0.755 55.301 56.100 -0.074 0.000 0.927 265 R CB 1.784 32.059 30.300 -0.041 0.000 1.240 265 R HN 0.233 nan 8.270 nan 0.000 0.449 266 E N 2.173 122.348 120.200 -0.042 0.000 2.344 266 E HA 0.001 4.350 4.350 -0.000 0.000 0.270 266 E C -0.054 176.548 176.600 0.003 0.000 1.021 266 E CA -0.060 56.332 56.400 -0.014 0.000 0.887 266 E CB 0.433 30.122 29.700 -0.018 0.000 0.997 266 E HN 0.392 nan 8.360 nan 0.000 0.429 267 N N 1.579 120.288 118.700 0.016 0.000 2.688 267 N HA -0.216 4.524 4.740 -0.000 0.000 0.258 267 N C -1.146 174.374 175.510 0.015 0.000 1.016 267 N CA 0.540 53.600 53.050 0.015 0.000 0.747 267 N CB -0.572 37.921 38.487 0.011 0.000 0.895 267 N HN 0.559 nan 8.380 nan 0.000 0.543 268 A N 1.364 124.196 122.820 0.021 0.000 2.498 268 A HA 0.134 4.454 4.320 -0.000 0.000 0.239 268 A C 0.675 178.278 177.584 0.031 0.000 1.068 268 A CA 0.243 52.304 52.037 0.041 0.000 0.766 268 A CB 0.393 19.434 19.000 0.069 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.655 121.487 119.800 0.053 0.000 2.456 269 Q HA 0.417 4.757 4.340 -0.000 0.000 0.234 269 Q C -0.180 175.835 176.000 0.025 0.000 1.061 269 Q CA 0.167 55.989 55.803 0.031 0.000 0.896 269 Q CB 0.418 29.179 28.738 0.037 0.000 1.233 269 Q HN 0.725 nan 8.270 nan 0.000 0.506 270 I N -2.370 118.174 120.570 -0.043 0.000 3.170 270 I HA 0.693 4.863 4.170 -0.000 0.000 0.312 270 I C -0.108 175.944 176.117 -0.109 0.000 1.085 270 I CA -1.138 60.084 61.300 -0.131 0.000 0.999 270 I CB 2.132 39.979 38.000 -0.255 0.000 1.233 270 I HN 0.122 nan 8.210 nan 0.000 0.467 271 S N 1.335 116.957 115.700 -0.130 0.000 2.525 271 S HA 0.575 5.045 4.470 -0.000 0.000 0.290 271 S C 0.005 174.553 174.600 -0.087 0.000 1.152 271 S CA -0.790 57.363 58.200 -0.078 0.000 1.072 271 S CB 0.935 64.106 63.200 -0.049 0.000 1.027 271 S HN 0.625 nan 8.310 nan 0.000 0.500 272 L N 3.199 124.387 121.223 -0.057 0.000 2.928 272 L HA 0.358 4.698 4.340 -0.000 0.000 0.246 272 L C -0.355 176.518 176.870 0.004 0.000 1.239 272 L CA -0.255 54.553 54.840 -0.054 0.000 1.035 272 L CB 0.028 42.045 42.059 -0.070 0.000 1.360 272 L HN 0.527 nan 8.230 nan 0.000 0.529 273 D N 0.712 121.128 120.400 0.027 0.000 2.308 273 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 273 D C 1.242 177.616 176.300 0.122 0.000 1.127 273 D CA 0.108 54.146 54.000 0.064 0.000 0.876 273 D CB 2.267 43.103 40.800 0.059 0.000 1.176 273 D HN 0.170 nan 8.370 nan 0.000 0.446 274 G N 1.732 110.616 108.800 0.140 0.000 2.586 274 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.215 274 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.215 274 G C 0.810 175.858 174.900 0.248 0.000 1.128 274 G CA 0.287 45.512 45.100 0.208 0.000 0.774 274 G HN 0.498 nan 8.290 nan 0.000 0.543 275 D N -0.848 119.675 120.400 0.206 0.000 2.369 275 D HA 0.096 4.736 4.640 -0.000 0.000 0.211 275 D C 1.429 177.928 176.300 0.331 0.000 1.077 275 D CA -0.098 54.024 54.000 0.203 0.000 0.842 275 D CB 0.394 41.263 40.800 0.115 0.000 0.947 275 D HN 0.164 nan 8.370 nan 0.000 0.509 276 V N -0.582 119.535 119.914 0.338 0.000 3.480 276 V HA 0.187 4.307 4.120 -0.000 0.000 0.263 276 V C -0.239 175.939 176.094 0.139 0.000 1.442 276 V CA 0.769 63.226 62.300 0.261 0.000 1.053 276 V CB 0.987 32.886 31.823 0.127 0.000 0.846 276 V HN 0.124 nan 8.190 nan 0.000 0.440 277 T N 3.009 117.676 114.554 0.188 0.000 2.963 277 T HA 0.608 4.958 4.350 -0.000 0.000 0.328 277 T C -0.968 173.937 174.700 0.341 0.000 1.048 277 T CA -0.182 61.947 62.100 0.048 0.000 1.033 277 T CB 0.463 69.320 68.868 -0.019 0.000 1.010 277 T HN 0.327 nan 8.240 nan 0.000 0.469 278 F N 1.139 121.256 119.950 0.279 0.000 2.664 278 F HA 0.933 5.460 4.527 -0.000 0.000 0.317 278 F C -1.737 174.066 175.800 0.004 0.000 1.108 278 F CA -2.011 56.124 58.000 0.225 0.000 0.957 278 F CB 1.412 40.531 39.000 0.199 0.000 1.365 278 F HN 0.328 nan 8.300 nan 0.000 0.475 279 F N 0.653 120.392 119.950 -0.352 0.000 2.605 279 F HA 0.819 5.345 4.527 -0.000 0.000 0.320 279 F C -0.772 174.607 175.800 -0.702 0.000 1.159 279 F CA -1.058 56.525 58.000 -0.696 0.000 0.999 279 F CB 1.799 40.050 39.000 -1.247 0.000 1.258 279 F HN 1.007 nan 8.300 nan 0.000 0.464 280 G N 2.412 110.474 108.800 -1.231 0.000 2.660 280 G HA2 0.837 4.797 3.960 -0.000 0.000 0.290 280 G HA3 0.837 4.797 3.960 -0.000 0.000 0.290 280 G C -2.404 171.814 174.900 -1.137 0.000 1.432 280 G CA -0.351 44.018 45.100 -1.218 0.000 0.807 280 G HN 1.181 nan 8.290 nan 0.000 0.485 281 A N -0.560 121.944 122.820 -0.527 0.000 2.475 281 A HA 0.839 5.159 4.320 -0.000 0.000 0.301 281 A C -1.704 175.983 177.584 0.171 0.000 1.059 281 A CA -0.621 51.326 52.037 -0.150 0.000 0.710 281 A CB 2.089 20.947 19.000 -0.236 0.000 1.288 281 A HN 1.784 nan 8.150 nan 0.000 0.408 282 L N 0.924 122.378 121.223 0.384 0.000 2.385 282 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 282 L C -0.302 176.753 176.870 0.309 0.000 0.990 282 L CA -0.363 54.694 54.840 0.362 0.000 0.821 282 L CB 1.758 44.064 42.059 0.411 0.000 1.279 282 L HN 0.700 nan 8.230 nan 0.000 0.412 283 K N 5.226 125.692 120.400 0.109 0.000 2.276 283 K HA 0.501 4.821 4.320 -0.000 0.000 0.285 283 K C -1.000 175.494 176.600 -0.176 0.000 1.062 283 K CA -0.475 55.615 56.287 -0.328 0.000 0.918 283 K CB 0.570 32.790 32.500 -0.467 0.000 1.055 283 K HN 0.750 nan 8.250 nan 0.000 0.477 284 L N 5.145 126.267 121.223 -0.168 0.000 2.436 284 L HA 0.222 4.562 4.340 -0.000 0.000 0.265 284 L C 0.612 177.440 176.870 -0.069 0.000 1.168 284 L CA -0.657 54.151 54.840 -0.054 0.000 0.815 284 L CB 0.464 42.533 42.059 0.017 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 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502