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_g 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 3.521 118.078 114.554 0.004 0.000 2.893 143 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 143 T C -0.697 174.008 174.700 0.010 0.000 1.028 143 T CA -0.525 61.581 62.100 0.009 0.000 0.995 143 T CB 2.395 71.273 68.868 0.018 0.000 1.051 143 T HN 0.685 nan 8.240 nan 0.000 0.470 144 Q N 2.415 122.226 119.800 0.017 0.000 2.421 144 Q HA 0.225 4.565 4.340 -0.000 0.000 0.242 144 Q C -0.683 175.350 176.000 0.055 0.000 1.024 144 Q CA -0.671 55.144 55.803 0.021 0.000 0.891 144 Q CB 0.597 29.349 28.738 0.024 0.000 1.222 144 Q HN 0.515 nan 8.270 nan 0.000 0.483 145 D N 1.724 122.154 120.400 0.050 0.000 2.357 145 D HA 0.243 4.883 4.640 -0.000 0.000 0.242 145 D C -0.098 176.277 176.300 0.124 0.000 1.153 145 D CA 0.048 54.100 54.000 0.086 0.000 0.918 145 D CB 0.805 41.652 40.800 0.077 0.000 1.181 145 D HN 0.605 nan 8.370 nan 0.000 0.435 146 C N -0.100 119.280 119.300 0.132 0.000 3.289 146 C HA 0.749 5.209 4.460 -0.000 0.000 0.354 146 C C -1.206 173.731 174.990 -0.088 0.000 1.201 146 C CA -1.176 57.910 59.018 0.112 0.000 1.199 146 C CB 0.037 27.912 27.740 0.225 0.000 1.511 146 C HN 0.688 nan 8.230 nan 0.000 0.506 147 L N 1.402 122.470 121.223 -0.257 0.000 2.422 147 L HA 0.804 5.144 4.340 -0.000 0.000 0.264 147 L C -0.965 175.534 176.870 -0.619 0.000 0.984 147 L CA -0.072 54.444 54.840 -0.540 0.000 0.819 147 L CB 2.022 43.869 42.059 -0.353 0.000 1.330 147 L HN 1.038 nan 8.230 nan 0.000 0.410 148 Q N 3.665 122.985 119.800 -0.800 0.000 2.372 148 Q HA 0.699 5.039 4.340 -0.000 0.000 0.273 148 Q C -2.100 173.702 176.000 -0.330 0.000 1.078 148 Q CA -0.719 54.795 55.803 -0.482 0.000 0.806 148 Q CB 2.441 31.032 28.738 -0.245 0.000 1.332 148 Q HN 0.726 nan 8.270 nan 0.000 0.435 149 L N 4.272 125.329 121.223 -0.277 0.000 2.354 149 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 149 L C -0.470 176.451 176.870 0.086 0.000 1.008 149 L CA -1.053 53.700 54.840 -0.146 0.000 0.819 149 L CB 2.042 43.866 42.059 -0.391 0.000 1.339 149 L HN 0.671 nan 8.230 nan 0.000 0.420 150 I N -0.863 119.904 120.570 0.329 0.000 2.828 150 I HA 0.818 4.988 4.170 -0.000 0.000 0.302 150 I C 0.028 176.485 176.117 0.567 0.000 1.101 150 I CA -1.002 60.585 61.300 0.479 0.000 1.031 150 I CB 2.067 40.251 38.000 0.306 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.546 125.636 122.820 0.450 0.000 2.540 151 A HA 0.095 4.414 4.320 -0.000 0.000 0.239 151 A C -0.262 177.371 177.584 0.082 0.000 1.061 151 A CA 0.297 52.399 52.037 0.107 0.000 0.758 151 A CB -0.142 18.844 19.000 -0.022 0.000 0.991 151 A HN 0.809 nan 8.150 nan 0.000 0.502 152 D N 1.679 122.080 120.400 0.002 0.000 2.467 152 D HA 0.292 4.932 4.640 -0.000 0.000 0.220 152 D C 1.209 177.498 176.300 -0.018 0.000 1.103 152 D CA 0.326 54.336 54.000 0.017 0.000 0.886 152 D CB 0.327 41.139 40.800 0.020 0.000 1.025 152 D HN 0.381 nan 8.370 nan 0.000 0.514 153 S N 2.647 118.347 115.700 -0.001 0.000 2.537 153 S HA -0.115 4.355 4.470 -0.000 0.000 0.240 153 S C 1.111 175.705 174.600 -0.010 0.000 0.981 153 S CA 0.383 58.577 58.200 -0.011 0.000 0.948 153 S CB -0.002 63.201 63.200 0.004 0.000 0.759 153 S HN 0.465 nan 8.310 nan 0.000 0.531 154 E N 1.077 121.275 120.200 -0.004 0.000 2.479 154 E HA 0.187 4.537 4.350 -0.000 0.000 0.193 154 E C -0.133 176.461 176.600 -0.011 0.000 1.049 154 E CA 0.260 56.658 56.400 -0.003 0.000 0.870 154 E CB 0.409 30.112 29.700 0.006 0.000 0.944 154 E HN 0.445 nan 8.360 nan 0.000 0.492 155 T N 2.154 116.694 114.554 -0.023 0.000 2.907 155 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 155 T C -2.586 172.088 174.700 -0.043 0.000 1.043 155 T CA -1.343 60.738 62.100 -0.030 0.000 1.003 155 T CB 2.669 71.517 68.868 -0.034 0.000 1.084 155 T HN -0.066 nan 8.240 nan 0.000 0.483 156 P HA 0.272 nan 4.420 nan 0.000 0.284 156 P C -0.167 177.102 177.300 -0.052 0.000 1.258 156 P CA -0.471 62.605 63.100 -0.040 0.000 0.824 156 P CB 0.320 32.005 31.700 -0.025 0.000 1.038 157 T N -0.195 114.325 114.554 -0.056 0.000 2.946 157 T HA 0.183 4.533 4.350 -0.000 0.000 0.311 157 T C 0.688 175.376 174.700 -0.020 0.000 1.063 157 T CA -0.329 61.735 62.100 -0.060 0.000 1.139 157 T CB -0.267 68.569 68.868 -0.053 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.874 123.446 120.570 0.003 0.000 2.371 158 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 158 I C 0.520 176.708 176.117 0.118 0.000 1.028 158 I CA -0.672 60.652 61.300 0.039 0.000 1.345 158 I CB 0.923 38.935 38.000 0.019 0.000 1.407 158 I HN 0.528 nan 8.210 nan 0.000 0.501 159 Q N 6.863 126.713 119.800 0.083 0.000 2.307 159 Q HA 0.384 4.724 4.340 -0.000 0.000 0.262 159 Q C -0.590 175.481 176.000 0.119 0.000 0.961 159 Q CA -0.364 55.507 55.803 0.112 0.000 0.882 159 Q CB 2.134 30.909 28.738 0.061 0.000 1.264 159 Q HN 0.516 nan 8.270 nan 0.000 0.446 160 K N 0.866 121.389 120.400 0.204 0.000 3.309 160 K HA 0.283 4.603 4.320 -0.000 0.000 0.187 160 K C -0.302 176.424 176.600 0.209 0.000 1.085 160 K CA -0.266 56.127 56.287 0.176 0.000 0.867 160 K CB 1.038 33.636 32.500 0.163 0.000 0.846 160 K HN 0.928 nan 8.250 nan 0.000 0.522 161 G N 1.000 109.880 108.800 0.133 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 0.378 175.319 174.900 0.068 0.000 0.563 161 G CA 0.376 45.528 45.100 0.086 0.000 0.945 161 G HN 0.364 nan 8.290 nan 0.000 0.470 162 S N 0.211 115.887 115.700 -0.039 0.000 1.811 162 S HA -0.265 4.205 4.470 -0.000 0.000 0.234 162 S C 0.803 175.207 174.600 -0.327 0.000 0.947 162 S CA 2.108 60.170 58.200 -0.230 0.000 1.485 162 S CB -1.246 61.731 63.200 -0.372 0.000 1.892 162 S HN 1.373 nan 8.310 nan 0.000 0.542 163 Y N 1.020 121.344 120.300 0.040 0.000 2.528 163 Y HA 0.641 5.190 4.550 -0.000 0.000 0.335 163 Y C 0.517 176.425 175.900 0.012 0.000 1.093 163 Y CA -0.605 57.483 58.100 -0.020 0.000 1.134 163 Y CB 1.713 40.154 38.460 -0.032 0.000 1.253 163 Y HN -0.004 nan 8.280 nan 0.000 0.478 164 T N 2.951 117.535 114.554 0.050 0.000 2.841 164 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 164 T C -1.286 173.321 174.700 -0.154 0.000 0.991 164 T CA -0.683 61.443 62.100 0.043 0.000 0.966 164 T CB 0.261 69.135 68.868 0.009 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.603 121.528 119.950 -0.041 0.000 2.450 165 F HA 0.563 5.090 4.527 -0.000 0.000 0.332 165 F C 0.320 175.970 175.800 -0.250 0.000 1.093 165 F CA -1.142 56.790 58.000 -0.113 0.000 1.003 165 F CB 1.216 40.164 39.000 -0.086 0.000 1.151 165 F HN 0.190 nan 8.300 nan 0.000 0.474 166 V N 4.734 124.466 119.914 -0.304 0.000 2.583 166 V HA 0.242 4.361 4.120 -0.000 0.000 0.287 166 V C -1.998 173.570 176.094 -0.876 0.000 1.051 166 V CA -1.609 60.276 62.300 -0.692 0.000 1.010 166 V CB 0.934 32.029 31.823 -1.213 0.000 0.988 166 V HN 0.488 nan 8.190 nan 0.000 0.478 167 P HA 0.140 nan 4.420 nan 0.000 0.284 167 P C -0.913 176.158 177.300 -0.382 0.000 1.343 167 P CA -0.355 62.525 63.100 -0.367 0.000 0.826 167 P CB 0.249 31.835 31.700 -0.189 0.000 0.956 168 W N 4.065 125.389 121.300 0.040 0.000 2.251 168 W HA 0.458 5.118 4.660 -0.000 0.000 0.329 168 W C 0.116 176.656 176.519 0.035 0.000 1.234 168 W CA -0.788 56.586 57.345 0.048 0.000 1.228 168 W CB 0.824 30.329 29.460 0.074 0.000 1.135 168 W HN 0.205 nan 8.180 nan 0.000 0.576 169 L N 3.740 125.180 121.223 0.361 0.000 2.410 169 L HA 0.469 4.809 4.340 -0.000 0.000 0.270 169 L C -0.963 176.010 176.870 0.172 0.000 0.983 169 L CA -1.084 53.877 54.840 0.202 0.000 0.822 169 L CB 1.326 43.478 42.059 0.155 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.359 124.643 121.223 0.101 0.000 2.534 170 L HA 0.182 4.522 4.340 -0.000 0.000 0.271 170 L C 1.210 178.119 176.870 0.066 0.000 1.178 170 L CA 1.025 55.892 54.840 0.044 0.000 0.907 170 L CB 0.964 43.033 42.059 0.017 0.000 1.164 170 L HN 0.901 nan 8.230 nan 0.000 0.482 171 S N 5.175 120.904 115.700 0.049 0.000 2.371 171 S HA 0.194 4.664 4.470 -0.000 0.000 0.221 171 S C 0.051 174.795 174.600 0.240 0.000 1.036 171 S CA 0.713 58.996 58.200 0.139 0.000 0.965 171 S CB -0.053 63.244 63.200 0.162 0.000 0.845 171 S HN 0.686 nan 8.310 nan 0.000 0.475 172 F N -0.207 119.749 119.950 0.011 0.000 2.725 172 F HA 0.601 5.128 4.527 0.000 0.000 0.311 172 F C -1.399 174.402 175.800 0.000 0.000 1.121 172 F CA -1.199 56.806 58.000 0.008 0.000 0.978 172 F CB 0.878 39.883 39.000 0.010 0.000 1.274 172 F HN -0.058 nan 8.300 nan 0.000 0.440 173 K N 3.919 124.346 120.400 0.045 0.000 2.507 173 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 173 K C -1.700 174.990 176.600 0.150 0.000 0.943 173 K CA -0.754 55.495 56.287 -0.064 0.000 0.808 173 K CB 1.928 34.398 32.500 -0.049 0.000 1.142 173 K HN 1.019 nan 8.250 nan 0.000 0.426 174 R N 3.071 123.673 120.500 0.170 0.000 2.534 174 R HA 0.512 4.852 4.340 -0.000 0.000 0.301 174 R C -0.336 176.031 176.300 0.113 0.000 0.961 174 R CA 0.482 56.705 56.100 0.205 0.000 0.871 174 R CB 1.502 31.996 30.300 0.322 0.000 1.170 174 R HN 0.955 nan 8.270 nan 0.000 0.446 175 G N 1.426 110.275 108.800 0.082 0.000 2.615 175 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 175 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 175 G C 0.054 174.980 174.900 0.044 0.000 1.339 175 G CA 0.017 45.153 45.100 0.059 0.000 0.884 175 G HN 0.760 nan 8.290 nan 0.000 0.559 176 S N -1.680 114.044 115.700 0.041 0.000 2.733 176 S HA 0.595 5.064 4.470 -0.000 0.000 0.247 176 S C 2.014 176.637 174.600 0.039 0.000 1.043 176 S CA 1.109 59.328 58.200 0.031 0.000 1.066 176 S CB 0.859 64.075 63.200 0.026 0.000 1.045 176 S HN 2.117 nan 8.310 nan 0.000 0.586 177 A N 1.522 124.381 122.820 0.066 0.000 2.014 177 A HA 0.475 4.795 4.320 -0.000 0.000 0.218 177 A C 0.734 178.374 177.584 0.094 0.000 1.163 177 A CA 0.578 52.682 52.037 0.112 0.000 0.652 177 A CB -0.254 18.857 19.000 0.184 0.000 0.808 177 A HN 0.543 nan 8.150 nan 0.000 0.449 178 L N -0.891 120.359 121.223 0.045 0.000 2.354 178 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 178 L C -0.465 176.363 176.870 -0.069 0.000 1.005 178 L CA -0.520 54.296 54.840 -0.041 0.000 0.819 178 L CB 2.151 44.169 42.059 -0.067 0.000 1.311 178 L HN 0.202 nan 8.230 nan 0.000 0.423 179 E N 0.671 120.812 120.200 -0.099 0.000 2.408 179 E HA 0.272 4.622 4.350 -0.000 0.000 0.275 179 E C -1.603 174.935 176.600 -0.103 0.000 0.935 179 E CA -0.770 55.579 56.400 -0.084 0.000 0.775 179 E CB 2.948 32.614 29.700 -0.056 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.298 122.450 120.200 -0.080 0.000 2.197 180 E HA 0.233 4.583 4.350 -0.000 0.000 0.281 180 E C -1.270 175.309 176.600 -0.035 0.000 0.995 180 E CA -0.322 56.039 56.400 -0.066 0.000 0.808 180 E CB 1.171 30.844 29.700 -0.044 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.360 124.745 120.400 -0.025 0.000 2.637 181 K HA 0.101 4.421 4.320 -0.000 0.000 0.248 181 K C -1.037 175.563 176.600 -0.000 0.000 0.971 181 K CA -0.279 55.998 56.287 -0.016 0.000 0.858 181 K CB 0.765 33.246 32.500 -0.031 0.000 1.170 181 K HN 0.656 nan 8.250 nan 0.000 0.443 182 E N 3.221 123.424 120.200 0.005 0.000 2.228 182 E HA -0.354 3.995 4.350 -0.000 0.000 0.213 182 E C -0.462 176.157 176.600 0.032 0.000 1.282 182 E CA 0.723 57.126 56.400 0.005 0.000 0.707 182 E CB -1.108 28.580 29.700 -0.021 0.000 1.150 182 E HN 0.901 nan 8.360 nan 0.000 0.362 183 N N -0.676 118.076 118.700 0.086 0.000 2.782 183 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 183 N C -0.733 174.938 175.510 0.267 0.000 1.101 183 N CA 1.771 54.942 53.050 0.202 0.000 0.764 183 N CB -0.175 38.402 38.487 0.150 0.000 1.122 183 N HN 0.351 nan 8.380 nan 0.000 0.561 184 K N 0.073 120.556 120.400 0.138 0.000 2.444 184 K HA 0.565 4.884 4.320 -0.000 0.000 0.252 184 K C -0.272 176.330 176.600 0.003 0.000 0.993 184 K CA -0.683 55.675 56.287 0.119 0.000 0.847 184 K CB 1.683 34.223 32.500 0.067 0.000 1.340 184 K HN -0.003 nan 8.250 nan 0.000 0.446 185 I N 2.702 123.236 120.570 -0.061 0.000 2.315 185 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 185 I C -0.742 175.274 176.117 -0.168 0.000 1.006 185 I CA -0.812 60.367 61.300 -0.201 0.000 1.265 185 I CB 0.873 38.629 38.000 -0.407 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.655 129.788 121.223 -0.150 0.000 2.282 186 L HA 0.449 4.789 4.340 -0.000 0.000 0.288 186 L C -0.367 176.406 176.870 -0.162 0.000 1.033 186 L CA -0.244 54.516 54.840 -0.134 0.000 0.807 186 L CB 1.492 43.496 42.059 -0.091 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.341 126.142 119.914 -0.189 0.000 2.530 187 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 187 V C 0.768 176.805 176.094 -0.095 0.000 1.048 187 V CA -0.387 61.793 62.300 -0.198 0.000 0.997 187 V CB 0.999 32.656 31.823 -0.277 0.000 0.987 187 V HN 0.776 nan 8.190 nan 0.000 0.477 188 K N 2.789 123.169 120.400 -0.033 0.000 2.402 188 K HA 0.375 4.694 4.320 -0.000 0.000 0.204 188 K C -0.008 176.609 176.600 0.028 0.000 1.056 188 K CA 0.097 56.380 56.287 -0.007 0.000 1.069 188 K CB 1.197 33.695 32.500 -0.002 0.000 0.888 188 K HN 0.697 nan 8.250 nan 0.000 0.546 189 E N 0.971 121.218 120.200 0.079 0.000 2.294 189 E HA 0.172 4.522 4.350 -0.000 0.000 0.272 189 E C -1.233 175.459 176.600 0.153 0.000 0.896 189 E CA -0.230 56.229 56.400 0.098 0.000 0.802 189 E CB 1.867 31.628 29.700 0.101 0.000 1.267 189 E HN -0.139 nan 8.360 nan 0.000 0.406 190 T N 1.539 116.142 114.554 0.081 0.000 2.946 190 T HA 0.450 4.800 4.350 -0.000 0.000 0.311 190 T C 0.356 175.101 174.700 0.075 0.000 1.063 190 T CA 0.536 62.681 62.100 0.076 0.000 1.139 190 T CB 0.800 69.676 68.868 0.015 0.000 0.994 190 T HN 0.722 nan 8.240 nan 0.000 0.547 191 G N 1.086 109.936 108.800 0.084 0.000 2.317 191 G HA2 0.364 4.324 3.960 -0.000 0.000 0.293 191 G HA3 0.364 4.324 3.960 -0.000 0.000 0.293 191 G C -2.239 172.576 174.900 -0.141 0.000 1.287 191 G CA -0.996 44.041 45.100 -0.106 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.121 120.131 120.300 -0.081 0.000 2.326 192 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 192 Y C -0.098 175.726 175.900 -0.125 0.000 1.023 192 Y CA -0.264 57.856 58.100 0.033 0.000 1.143 192 Y CB 1.285 39.760 38.460 0.026 0.000 1.183 192 Y HN 0.371 nan 8.280 nan 0.000 0.485 193 F N 2.800 122.901 119.950 0.251 0.000 2.579 193 F HA 0.424 4.951 4.527 -0.000 0.000 0.324 193 F C -0.833 175.138 175.800 0.285 0.000 1.058 193 F CA -1.490 56.639 58.000 0.215 0.000 0.944 193 F CB 1.315 40.383 39.000 0.114 0.000 1.245 193 F HN 0.261 nan 8.300 nan 0.000 0.477 194 F N 4.080 124.225 119.950 0.325 0.000 2.361 194 F HA 0.665 5.192 4.527 -0.000 0.000 0.364 194 F C -0.883 175.082 175.800 0.275 0.000 1.117 194 F CA -0.994 57.155 58.000 0.249 0.000 1.071 194 F CB 0.174 39.284 39.000 0.184 0.000 1.188 194 F HN 0.236 nan 8.300 nan 0.000 0.464 195 I N 7.479 127.874 120.570 -0.291 0.000 2.460 195 I HA 0.388 4.558 4.170 -0.000 0.000 0.298 195 I C -1.108 174.710 176.117 -0.499 0.000 0.989 195 I CA -1.083 60.053 61.300 -0.272 0.000 1.173 195 I CB 1.492 39.484 38.000 -0.013 0.000 1.338 195 I HN 0.599 nan 8.210 nan 0.000 0.456 196 Y N 2.558 122.624 120.300 -0.390 0.000 2.544 196 Y HA 0.905 5.455 4.550 -0.000 0.000 0.342 196 Y C -0.560 175.269 175.900 -0.119 0.000 1.062 196 Y CA -1.177 56.684 58.100 -0.400 0.000 1.023 196 Y CB 1.780 40.059 38.460 -0.302 0.000 1.308 196 Y HN 0.624 nan 8.280 nan 0.000 0.457 197 G N 1.930 110.604 108.800 -0.210 0.000 2.766 197 G HA2 0.495 4.455 3.960 -0.000 0.000 0.297 197 G HA3 0.495 4.455 3.960 -0.000 0.000 0.297 197 G C -2.553 172.148 174.900 -0.332 0.000 1.431 197 G CA -0.949 44.041 45.100 -0.185 0.000 1.042 197 G HN 0.885 nan 8.290 nan 0.000 0.542 198 Q N 0.848 120.323 119.800 -0.542 0.000 2.331 198 Q HA 0.725 5.065 4.340 -0.000 0.000 0.272 198 Q C -1.779 173.937 176.000 -0.474 0.000 1.062 198 Q CA -0.714 54.819 55.803 -0.449 0.000 0.806 198 Q CB 2.921 31.344 28.738 -0.525 0.000 1.312 198 Q HN 0.472 nan 8.270 nan 0.000 0.431 199 V N 3.441 123.189 119.914 -0.276 0.000 2.789 199 V HA 0.439 4.559 4.120 -0.000 0.000 0.311 199 V C -1.183 174.704 176.094 -0.345 0.000 1.073 199 V CA -0.907 61.158 62.300 -0.392 0.000 0.921 199 V CB 1.863 33.316 31.823 -0.616 0.000 1.009 199 V HN 0.772 nan 8.190 nan 0.000 0.426 200 L N 5.081 126.090 121.223 -0.356 0.000 2.264 200 L HA 0.563 4.903 4.340 -0.000 0.000 0.287 200 L C -1.051 175.621 176.870 -0.329 0.000 1.039 200 L CA -0.048 54.669 54.840 -0.206 0.000 0.829 200 L CB 0.249 42.262 42.059 -0.078 0.000 1.211 200 L HN 0.538 nan 8.230 nan 0.000 0.427 201 Y N 2.547 122.853 120.300 0.010 0.000 2.313 201 Y HA 0.414 4.964 4.550 -0.000 0.000 0.332 201 Y C 1.386 177.285 175.900 -0.001 0.000 1.071 201 Y CA -0.006 58.093 58.100 -0.002 0.000 1.169 201 Y CB 1.443 39.899 38.460 -0.006 0.000 1.192 201 Y HN 0.672 nan 8.280 nan 0.000 0.487 202 T N -2.362 112.263 114.554 0.119 0.000 3.252 202 T HA 0.122 4.472 4.350 -0.000 0.000 0.286 202 T C -0.335 174.409 174.700 0.072 0.000 1.013 202 T CA -0.548 61.596 62.100 0.073 0.000 0.914 202 T CB -0.143 68.744 68.868 0.032 0.000 1.131 202 T HN 0.515 nan 8.240 nan 0.000 0.529 203 D N 1.270 121.734 120.400 0.105 0.000 2.255 203 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 203 D C 0.731 177.058 176.300 0.046 0.000 1.078 203 D CA -0.369 53.675 54.000 0.073 0.000 0.896 203 D CB 1.982 42.835 40.800 0.089 0.000 1.194 203 D HN 0.031 nan 8.370 nan 0.000 0.429 204 K N 0.639 121.061 120.400 0.036 0.000 2.365 204 K HA 0.046 4.366 4.320 -0.000 0.000 0.197 204 K C 0.344 176.966 176.600 0.038 0.000 1.042 204 K CA 0.241 56.547 56.287 0.033 0.000 0.987 204 K CB -0.032 32.486 32.500 0.031 0.000 0.779 204 K HN 0.354 nan 8.250 nan 0.000 0.484 205 T N 1.009 115.583 114.554 0.034 0.000 2.934 205 T HA -0.132 4.218 4.350 -0.000 0.000 0.321 205 T C 0.930 175.663 174.700 0.055 0.000 1.080 205 T CA 0.615 62.752 62.100 0.062 0.000 1.132 205 T CB 0.160 69.043 68.868 0.025 0.000 1.039 205 T HN 0.402 nan 8.240 nan 0.000 0.543 206 Y N 1.258 121.535 120.300 -0.039 0.000 2.298 206 Y HA 0.186 4.736 4.550 -0.000 0.000 0.287 206 Y C 0.636 176.501 175.900 -0.057 0.000 1.164 206 Y CA 0.487 58.562 58.100 -0.040 0.000 1.229 206 Y CB 0.083 38.521 38.460 -0.036 0.000 0.977 206 Y HN 0.603 nan 8.280 nan 0.000 0.538 207 A N 1.440 123.719 122.820 -0.902 0.000 2.465 207 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 207 A C -0.935 176.314 177.584 -0.557 0.000 1.041 207 A CA -0.920 50.631 52.037 -0.810 0.000 0.718 207 A CB 1.068 19.364 19.000 -1.174 0.000 1.266 207 A HN 0.201 nan 8.150 nan 0.000 0.403 208 M N 0.939 120.237 119.600 -0.504 0.000 2.777 208 M HA 0.895 5.375 4.480 -0.000 0.000 0.307 208 M C 0.494 176.312 176.300 -0.804 0.000 1.228 208 M CA -0.072 54.825 55.300 -0.671 0.000 0.871 208 M CB 1.694 33.785 32.600 -0.849 0.000 1.721 208 M HN 1.623 nan 8.290 nan 0.000 0.487 209 G N 0.165 108.384 108.800 -0.968 0.000 2.337 209 G HA2 0.449 4.409 3.960 -0.000 0.000 0.298 209 G HA3 0.449 4.409 3.960 -0.000 0.000 0.298 209 G C -2.012 172.822 174.900 -0.110 0.000 1.335 209 G CA -0.786 43.991 45.100 -0.538 0.000 0.875 209 G HN 1.093 nan 8.290 nan 0.000 0.579 210 H N -2.105 116.966 119.070 0.002 0.000 2.960 210 H HA 0.834 5.390 4.556 -0.000 0.000 0.338 210 H C -0.961 174.347 175.328 -0.033 0.000 1.261 210 H CA -1.297 54.755 56.048 0.007 0.000 1.136 210 H CB 1.542 31.328 29.762 0.039 0.000 1.875 210 H HN 0.559 nan 8.280 nan 0.000 0.550 211 L N 1.429 122.696 121.223 0.073 0.000 2.362 211 L HA 0.480 4.819 4.340 -0.000 0.000 0.275 211 L C -0.722 176.156 176.870 0.014 0.000 0.998 211 L CA -0.847 54.002 54.840 0.016 0.000 0.820 211 L CB 2.090 44.139 42.059 -0.017 0.000 1.270 211 L HN 0.528 nan 8.230 nan 0.000 0.415 212 I N 3.245 123.849 120.570 0.056 0.000 2.307 212 I HA 0.254 4.423 4.170 -0.000 0.000 0.287 212 I C -0.154 175.979 176.117 0.027 0.000 1.054 212 I CA -0.141 61.194 61.300 0.057 0.000 1.218 212 I CB 0.978 39.119 38.000 0.235 0.000 1.398 212 I HN 0.655 nan 8.210 nan 0.000 0.475 213 Q N 5.885 125.683 119.800 -0.004 0.000 2.248 213 Q HA 0.596 4.935 4.340 -0.000 0.000 0.263 213 Q C -0.417 175.578 176.000 -0.008 0.000 1.007 213 Q CA -0.972 54.815 55.803 -0.027 0.000 0.877 213 Q CB 2.742 31.453 28.738 -0.045 0.000 1.315 213 Q HN 0.474 nan 8.270 nan 0.000 0.454 214 R N 1.114 121.591 120.500 -0.039 0.000 2.480 214 R HA 0.310 4.650 4.340 -0.000 0.000 0.306 214 R C -1.183 175.091 176.300 -0.043 0.000 0.958 214 R CA -0.564 55.510 56.100 -0.044 0.000 0.861 214 R CB 0.920 31.182 30.300 -0.063 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.427 124.801 120.400 -0.044 0.000 2.300 215 K HA 0.195 4.515 4.320 -0.000 0.000 0.264 215 K C -0.603 175.963 176.600 -0.056 0.000 1.083 215 K CA -0.464 55.796 56.287 -0.044 0.000 0.958 215 K CB 1.359 33.834 32.500 -0.041 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.187 121.559 120.400 -0.046 0.000 2.489 216 K HA -0.062 4.258 4.320 -0.000 0.000 0.278 216 K C 1.032 177.595 176.600 -0.062 0.000 1.000 216 K CA -0.184 56.074 56.287 -0.049 0.000 1.012 216 K CB 0.985 33.479 32.500 -0.010 0.000 0.903 216 K HN 0.251 nan 8.250 nan 0.000 0.485 217 V N 3.742 123.590 119.914 -0.110 0.000 2.878 217 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 217 V C 0.094 176.180 176.094 -0.014 0.000 1.075 217 V CA 0.946 63.177 62.300 -0.115 0.000 1.096 217 V CB -0.192 31.498 31.823 -0.222 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.458 118.558 119.070 -0.091 0.000 2.504 218 H HA 0.615 5.171 4.556 -0.000 0.000 0.322 218 H C -0.987 174.208 175.328 -0.222 0.000 1.055 218 H CA -0.762 55.177 56.048 -0.181 0.000 1.231 218 H CB 1.656 31.375 29.762 -0.073 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.963 124.702 119.914 -0.291 0.000 2.638 219 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 219 V C -0.803 175.005 176.094 -0.476 0.000 1.052 219 V CA -0.813 61.349 62.300 -0.231 0.000 0.885 219 V CB 1.401 33.157 31.823 -0.111 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.889 121.846 119.950 0.011 0.000 2.508 220 F HA 0.778 5.305 4.527 -0.000 0.000 0.325 220 F C 1.205 177.005 175.800 0.001 0.000 1.090 220 F CA 0.437 58.437 58.000 -0.001 0.000 0.945 220 F CB 1.825 40.822 39.000 -0.004 0.000 1.156 220 F HN 0.834 nan 8.300 nan 0.000 0.463 221 G N 2.262 111.162 108.800 0.167 0.000 2.684 221 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.332 221 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.332 221 G C 0.585 175.524 174.900 0.064 0.000 1.306 221 G CA 0.819 45.977 45.100 0.097 0.000 1.002 221 G HN 0.892 nan 8.290 nan 0.000 0.545 222 D N 1.623 122.057 120.400 0.057 0.000 2.352 222 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 222 D C 0.733 177.059 176.300 0.043 0.000 1.148 222 D CA 0.492 54.516 54.000 0.040 0.000 0.844 222 D CB -0.311 40.508 40.800 0.031 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.176 120.414 120.200 0.063 0.000 2.418 223 E HA 0.168 4.518 4.350 -0.000 0.000 0.261 223 E C -0.101 176.521 176.600 0.037 0.000 1.070 223 E CA -0.175 56.263 56.400 0.064 0.000 0.931 223 E CB 1.048 30.811 29.700 0.105 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.014 123.255 121.223 0.030 0.000 2.289 224 L HA 0.068 4.408 4.340 -0.000 0.000 0.285 224 L C 1.457 178.333 176.870 0.010 0.000 1.049 224 L CA -0.205 54.644 54.840 0.016 0.000 0.804 224 L CB 1.437 43.504 42.059 0.013 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.801 118.501 115.700 0.000 0.000 2.453 225 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 225 S C 0.330 174.921 174.600 -0.015 0.000 1.005 225 S CA 0.208 58.402 58.200 -0.009 0.000 0.949 225 S CB -0.070 63.120 63.200 -0.018 0.000 0.774 225 S HN 0.398 nan 8.310 nan 0.000 0.510 226 L N 2.207 123.422 121.223 -0.014 0.000 2.298 226 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 226 L C -1.129 175.726 176.870 -0.024 0.000 1.013 226 L CA -0.555 54.272 54.840 -0.022 0.000 0.824 226 L CB 1.781 43.827 42.059 -0.023 0.000 1.221 226 L HN 0.020 nan 8.230 nan 0.000 0.418 227 V N 3.380 123.272 119.914 -0.037 0.000 2.555 227 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 227 V C -0.006 176.044 176.094 -0.073 0.000 1.038 227 V CA -0.611 61.660 62.300 -0.049 0.000 0.887 227 V CB 2.107 33.898 31.823 -0.053 0.000 0.991 227 V HN 0.757 nan 8.190 nan 0.000 0.434 228 T N 6.138 120.644 114.554 -0.079 0.000 2.727 228 T HA 0.391 4.741 4.350 -0.000 0.000 0.298 228 T C 1.194 175.780 174.700 -0.189 0.000 0.942 228 T CA -0.189 61.852 62.100 -0.098 0.000 0.997 228 T CB 0.732 69.563 68.868 -0.061 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.358 123.402 121.223 -0.298 0.000 2.068 229 L HA 0.252 4.592 4.340 -0.000 0.000 0.204 229 L C -0.119 176.155 176.870 -0.993 0.000 1.076 229 L CA 1.170 55.575 54.840 -0.725 0.000 0.753 229 L CB 0.013 41.528 42.059 -0.906 0.000 0.910 229 L HN 0.528 nan 8.230 nan 0.000 0.439 230 F N -1.064 118.878 119.950 -0.013 0.000 2.601 230 F HA 0.508 5.035 4.527 0.000 0.000 0.309 230 F C -0.258 175.510 175.800 -0.054 0.000 1.089 230 F CA -1.038 56.947 58.000 -0.026 0.000 0.940 230 F CB 1.462 40.445 39.000 -0.029 0.000 1.273 230 F HN -0.146 nan 8.300 nan 0.000 0.450 231 R N 0.874 121.435 120.500 0.102 0.000 2.574 231 R HA 0.799 5.139 4.340 -0.000 0.000 0.288 231 R C -2.004 174.229 176.300 -0.112 0.000 1.004 231 R CA -0.504 55.572 56.100 -0.041 0.000 0.895 231 R CB 1.391 31.660 30.300 -0.051 0.000 1.191 231 R HN 0.805 nan 8.270 nan 0.000 0.444 232 c N 4.755 123.170 118.600 -0.309 0.000 2.358 232 c HA 0.785 5.355 4.570 -0.000 0.000 0.342 232 c C -0.094 173.814 174.090 -0.303 0.000 1.234 232 c CA -0.496 55.641 56.329 -0.319 0.000 1.969 232 c CB 0.318 42.509 42.510 -0.531 0.000 2.346 232 c HN 0.909 nan 8.230 nan 0.000 0.525 233 I N 5.098 125.550 120.570 -0.197 0.000 2.710 233 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 233 I C -1.738 174.274 176.117 -0.175 0.000 1.318 233 I CA -0.142 61.025 61.300 -0.222 0.000 1.045 233 I CB 1.722 39.606 38.000 -0.194 0.000 1.307 233 I HN 0.572 nan 8.210 nan 0.000 0.424 234 Q N 5.629 125.293 119.800 -0.227 0.000 2.323 234 Q HA 0.442 4.782 4.340 -0.000 0.000 0.271 234 Q C -1.233 174.648 176.000 -0.197 0.000 1.048 234 Q CA -0.865 54.842 55.803 -0.160 0.000 0.792 234 Q CB 2.640 31.322 28.738 -0.092 0.000 1.280 234 Q HN 0.606 nan 8.270 nan 0.000 0.441 235 N N 2.318 120.937 118.700 -0.135 0.000 2.513 235 N HA 0.268 5.008 4.740 -0.000 0.000 0.268 235 N C -0.310 175.151 175.510 -0.083 0.000 1.180 235 N CA 0.228 53.202 53.050 -0.127 0.000 0.948 235 N CB 0.698 39.151 38.487 -0.057 0.000 1.083 235 N HN 0.390 nan 8.380 nan 0.000 0.455 236 M N 2.454 122.007 119.600 -0.079 0.000 2.578 236 M HA 0.503 4.983 4.480 -0.000 0.000 0.321 236 M C -1.961 174.342 176.300 0.005 0.000 1.182 236 M CA -1.974 53.308 55.300 -0.030 0.000 0.965 236 M CB 1.056 33.635 32.600 -0.035 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.369 nan 4.420 nan 0.000 0.284 237 P C -0.431 176.885 177.300 0.027 0.000 1.292 237 P CA -0.249 62.865 63.100 0.023 0.000 0.800 237 P CB 1.340 33.052 31.700 0.021 0.000 1.188 238 E N -1.190 119.026 120.200 0.026 0.000 2.472 238 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 238 E C -0.161 176.452 176.600 0.021 0.000 1.033 238 E CA 0.431 56.846 56.400 0.025 0.000 0.886 238 E CB 0.242 29.956 29.700 0.023 0.000 0.944 238 E HN 0.516 nan 8.360 nan 0.000 0.492 239 T N -1.062 113.505 114.554 0.021 0.000 2.881 239 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 239 T C 0.059 174.771 174.700 0.021 0.000 0.990 239 T CA -0.829 61.282 62.100 0.019 0.000 0.976 239 T CB 1.173 70.050 68.868 0.016 0.000 0.970 239 T HN 0.098 nan 8.240 nan 0.000 0.438 240 L N 0.641 121.877 121.223 0.021 0.000 3.664 240 L HA -0.095 4.245 4.340 -0.000 0.000 0.560 240 L C -2.437 174.450 176.870 0.028 0.000 1.285 240 L CA -0.598 54.256 54.840 0.023 0.000 0.864 240 L CB -1.494 40.578 42.059 0.021 0.000 1.512 240 L HN 0.518 nan 8.230 nan 0.000 0.853 241 P HA 0.228 nan 4.420 nan 0.000 0.271 241 P C -0.438 176.893 177.300 0.051 0.000 1.226 241 P CA 0.153 63.278 63.100 0.042 0.000 0.765 241 P CB 0.586 32.314 31.700 0.046 0.000 0.835 242 N N 2.262 120.995 118.700 0.055 0.000 2.751 242 N HA 0.214 4.954 4.740 -0.000 0.000 0.234 242 N C -1.350 174.203 175.510 0.073 0.000 1.403 242 N CA -0.475 52.611 53.050 0.060 0.000 0.747 242 N CB 0.252 38.765 38.487 0.044 0.000 1.326 242 N HN 0.192 nan 8.380 nan 0.000 0.532 243 N N 0.487 119.251 118.700 0.108 0.000 2.354 243 N HA 0.362 5.102 4.740 -0.000 0.000 0.287 243 N C -0.650 174.968 175.510 0.181 0.000 1.016 243 N CA -0.375 52.749 53.050 0.123 0.000 0.871 243 N CB 1.721 40.270 38.487 0.104 0.000 1.299 243 N HN 0.419 nan 8.380 nan 0.000 0.482 244 S N 0.301 116.087 115.700 0.144 0.000 2.672 244 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 244 S C -0.195 174.531 174.600 0.209 0.000 1.207 244 S CA -0.557 57.733 58.200 0.150 0.000 1.002 244 S CB 1.440 64.708 63.200 0.112 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.311 121.064 118.600 0.255 0.000 2.505 245 c HA 0.657 5.227 4.570 -0.000 0.000 0.342 245 c C -1.478 172.806 174.090 0.323 0.000 1.121 245 c CA -0.580 55.920 56.329 0.286 0.000 1.306 245 c CB -0.039 42.690 42.510 0.365 0.000 1.897 245 c HN 0.911 nan 8.230 nan 0.000 0.446 246 Y N 3.744 124.119 120.300 0.126 0.000 2.429 246 Y HA 0.767 5.317 4.550 0.000 0.000 0.342 246 Y C -0.170 175.786 175.900 0.093 0.000 1.004 246 Y CA -0.059 58.112 58.100 0.119 0.000 1.075 246 Y CB 1.741 40.270 38.460 0.115 0.000 1.214 246 Y HN 0.626 nan 8.280 nan 0.000 0.455 247 S N 3.643 119.159 115.700 -0.307 0.000 2.535 247 S HA 0.907 5.377 4.470 -0.000 0.000 0.272 247 S C -1.829 172.458 174.600 -0.522 0.000 1.149 247 S CA 0.010 58.086 58.200 -0.206 0.000 0.888 247 S CB 0.827 63.977 63.200 -0.084 0.000 1.110 247 S HN 1.274 nan 8.310 nan 0.000 0.463 248 A N 2.205 124.751 122.820 -0.457 0.000 2.604 248 A HA 0.973 5.292 4.320 -0.000 0.000 0.295 248 A C -0.140 176.916 177.584 -0.879 0.000 1.067 248 A CA -0.129 51.475 52.037 -0.721 0.000 0.683 248 A CB 1.189 19.904 19.000 -0.475 0.000 1.281 248 A HN 1.549 nan 8.150 nan 0.000 0.407 249 G N -0.359 107.644 108.800 -1.329 0.000 2.606 249 G HA2 0.595 4.555 3.960 -0.000 0.000 0.300 249 G HA3 0.595 4.555 3.960 -0.000 0.000 0.300 249 G C -1.475 173.387 174.900 -0.064 0.000 1.360 249 G CA -0.604 44.078 45.100 -0.697 0.000 0.783 249 G HN 0.770 nan 8.290 nan 0.000 0.484 250 I N 0.642 121.427 120.570 0.359 0.000 2.437 250 I HA 0.668 4.837 4.170 -0.000 0.000 0.298 250 I C 0.370 176.767 176.117 0.468 0.000 0.984 250 I CA -0.663 60.891 61.300 0.424 0.000 1.214 250 I CB 1.852 40.061 38.000 0.347 0.000 1.365 250 I HN 0.722 nan 8.210 nan 0.000 0.469 251 A N 4.768 127.847 122.820 0.431 0.000 2.572 251 A HA 0.679 4.999 4.320 -0.000 0.000 0.295 251 A C -1.176 176.620 177.584 0.354 0.000 1.072 251 A CA -0.764 51.470 52.037 0.328 0.000 0.691 251 A CB 1.830 20.953 19.000 0.206 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.420 121.965 120.400 0.241 0.000 2.248 252 K HA 0.681 5.001 4.320 -0.000 0.000 0.281 252 K C -1.409 175.215 176.600 0.040 0.000 1.054 252 K CA 0.065 56.387 56.287 0.058 0.000 0.903 252 K CB 0.211 32.667 32.500 -0.073 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.880 124.150 121.223 0.078 0.000 2.346 253 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 253 L C -0.308 176.555 176.870 -0.012 0.000 1.007 253 L CA -1.190 53.639 54.840 -0.018 0.000 0.818 253 L CB 2.001 43.930 42.059 -0.216 0.000 1.284 253 L HN 0.654 nan 8.230 nan 0.000 0.424 254 E N 1.247 121.403 120.200 -0.073 0.000 2.214 254 E HA 0.133 4.483 4.350 -0.000 0.000 0.274 254 E C -0.634 175.896 176.600 -0.117 0.000 0.977 254 E CA -0.564 55.785 56.400 -0.086 0.000 0.827 254 E CB 1.393 31.014 29.700 -0.133 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.236 122.384 120.200 -0.087 0.000 2.491 255 E HA 0.088 4.438 4.350 -0.000 0.000 0.250 255 E C 0.227 176.743 176.600 -0.140 0.000 1.061 255 E CA 1.116 57.467 56.400 -0.081 0.000 0.942 255 E CB -0.324 29.353 29.700 -0.039 0.000 0.957 255 E HN 0.782 nan 8.360 nan 0.000 0.480 256 G N 4.287 113.008 108.800 -0.131 0.000 2.284 256 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.201 256 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.201 256 G C -0.114 174.702 174.900 -0.141 0.000 0.998 256 G CA -0.097 44.922 45.100 -0.135 0.000 0.651 256 G HN 0.605 nan 8.290 nan 0.000 0.489 257 D N 1.350 121.655 120.400 -0.158 0.000 2.360 257 D HA 0.521 5.161 4.640 -0.000 0.000 0.242 257 D C 0.479 176.698 176.300 -0.135 0.000 1.184 257 D CA 0.469 54.383 54.000 -0.143 0.000 0.930 257 D CB 0.787 41.496 40.800 -0.151 0.000 1.161 257 D HN 0.535 nan 8.370 nan 0.000 0.447 258 E N 0.165 120.302 120.200 -0.106 0.000 2.272 258 E HA 0.460 4.810 4.350 -0.000 0.000 0.269 258 E C -0.669 175.894 176.600 -0.061 0.000 0.877 258 E CA -0.674 55.673 56.400 -0.088 0.000 0.755 258 E CB 2.078 31.744 29.700 -0.056 0.000 1.192 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.779 123.973 121.223 -0.049 0.000 2.325 259 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 259 L C -0.272 176.718 176.870 0.199 0.000 1.023 259 L CA -0.619 54.251 54.840 0.049 0.000 0.811 259 L CB 1.347 43.402 42.059 -0.007 0.000 1.249 259 L HN 0.557 nan 8.230 nan 0.000 0.431 260 Q N 3.085 123.016 119.800 0.217 0.000 2.379 260 Q HA 0.629 4.969 4.340 -0.000 0.000 0.278 260 Q C -1.563 174.402 176.000 -0.059 0.000 1.068 260 Q CA -0.885 55.036 55.803 0.197 0.000 0.816 260 Q CB 2.985 31.845 28.738 0.204 0.000 1.387 260 Q HN 0.593 nan 8.270 nan 0.000 0.413 261 L N 1.854 122.915 121.223 -0.270 0.000 2.298 261 L HA 0.875 5.215 4.340 -0.000 0.000 0.284 261 L C -1.364 175.356 176.870 -0.251 0.000 1.013 261 L CA -0.505 54.066 54.840 -0.448 0.000 0.824 261 L CB 1.234 42.773 42.059 -0.866 0.000 1.221 261 L HN 0.918 nan 8.230 nan 0.000 0.418 262 A N 6.295 128.932 122.820 -0.305 0.000 2.355 262 A HA 0.707 5.027 4.320 -0.000 0.000 0.317 262 A C -0.789 176.646 177.584 -0.248 0.000 1.094 262 A CA -0.574 51.113 52.037 -0.583 0.000 0.764 262 A CB 1.085 19.613 19.000 -0.787 0.000 1.230 262 A HN 0.709 nan 8.150 nan 0.000 0.448 263 I N 4.015 124.444 120.570 -0.236 0.000 2.330 263 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 263 I C -1.922 174.229 176.117 0.056 0.000 1.025 263 I CA -1.944 59.358 61.300 0.002 0.000 1.197 263 I CB 1.891 39.922 38.000 0.051 0.000 1.358 263 I HN 0.438 nan 8.210 nan 0.000 0.467 264 P HA 0.129 nan 4.420 nan 0.000 0.235 264 P C -0.619 176.596 177.300 -0.143 0.000 1.765 264 P CA 0.100 63.168 63.100 -0.052 0.000 1.034 264 P CB -0.086 31.610 31.700 -0.008 0.000 1.984 265 R N 0.819 121.258 120.500 -0.102 0.000 2.561 265 R HA 0.273 4.613 4.340 -0.000 0.000 0.266 265 R C -0.452 175.821 176.300 -0.046 0.000 1.091 265 R CA -0.741 55.314 56.100 -0.075 0.000 0.927 265 R CB 1.738 32.014 30.300 -0.040 0.000 1.240 265 R HN 0.246 nan 8.270 nan 0.000 0.449 266 E N 2.160 122.334 120.200 -0.043 0.000 2.344 266 E HA -0.000 4.350 4.350 -0.000 0.000 0.270 266 E C -0.024 176.578 176.600 0.003 0.000 1.021 266 E CA -0.062 56.329 56.400 -0.015 0.000 0.887 266 E CB 0.431 30.119 29.700 -0.019 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.541 120.251 118.700 0.016 0.000 2.688 267 N HA -0.219 4.521 4.740 -0.000 0.000 0.258 267 N C -1.147 174.372 175.510 0.016 0.000 1.016 267 N CA 0.547 53.606 53.050 0.015 0.000 0.747 267 N CB -0.573 37.920 38.487 0.011 0.000 0.895 267 N HN 0.559 nan 8.380 nan 0.000 0.543 268 A N 1.336 124.168 122.820 0.021 0.000 2.498 268 A HA 0.129 4.449 4.320 -0.000 0.000 0.239 268 A C 0.680 178.283 177.584 0.031 0.000 1.068 268 A CA 0.230 52.292 52.037 0.042 0.000 0.766 268 A CB 0.390 19.433 19.000 0.071 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.661 121.493 119.800 0.053 0.000 2.456 269 Q HA 0.415 4.755 4.340 -0.000 0.000 0.234 269 Q C -0.166 175.848 176.000 0.024 0.000 1.061 269 Q CA 0.187 56.009 55.803 0.031 0.000 0.896 269 Q CB 0.367 29.128 28.738 0.038 0.000 1.233 269 Q HN 0.722 nan 8.270 nan 0.000 0.506 270 I N -2.376 118.166 120.570 -0.046 0.000 3.170 270 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 270 I C -0.105 175.946 176.117 -0.111 0.000 1.085 270 I CA -1.151 60.068 61.300 -0.134 0.000 0.999 270 I CB 2.126 39.969 38.000 -0.261 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.346 116.966 115.700 -0.133 0.000 2.525 271 S HA 0.573 5.043 4.470 -0.000 0.000 0.290 271 S C 0.010 174.556 174.600 -0.089 0.000 1.152 271 S CA -0.783 57.370 58.200 -0.080 0.000 1.072 271 S CB 0.891 64.061 63.200 -0.050 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.228 124.416 121.223 -0.059 0.000 2.928 272 L HA 0.360 4.700 4.340 -0.000 0.000 0.246 272 L C -0.361 176.511 176.870 0.003 0.000 1.239 272 L CA -0.261 54.545 54.840 -0.056 0.000 1.035 272 L CB 0.036 42.052 42.059 -0.071 0.000 1.360 272 L HN 0.526 nan 8.230 nan 0.000 0.529 273 D N 0.742 121.158 120.400 0.027 0.000 2.308 273 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 273 D C 1.251 177.626 176.300 0.124 0.000 1.127 273 D CA 0.108 54.147 54.000 0.065 0.000 0.876 273 D CB 2.278 43.114 40.800 0.060 0.000 1.176 273 D HN 0.176 nan 8.370 nan 0.000 0.446 274 G N 1.845 110.730 108.800 0.142 0.000 2.586 274 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 274 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 274 G C 0.819 175.872 174.900 0.255 0.000 1.128 274 G CA 0.324 45.551 45.100 0.211 0.000 0.774 274 G HN 0.500 nan 8.290 nan 0.000 0.543 275 D N -0.814 119.712 120.400 0.211 0.000 2.369 275 D HA 0.101 4.741 4.640 -0.000 0.000 0.211 275 D C 1.402 177.905 176.300 0.337 0.000 1.077 275 D CA -0.107 54.020 54.000 0.211 0.000 0.842 275 D CB 0.418 41.290 40.800 0.121 0.000 0.947 275 D HN 0.168 nan 8.370 nan 0.000 0.509 276 V N -0.631 119.487 119.914 0.341 0.000 3.408 276 V HA 0.186 4.306 4.120 -0.000 0.000 0.263 276 V C -0.259 175.912 176.094 0.128 0.000 1.503 276 V CA 0.753 63.208 62.300 0.257 0.000 1.046 276 V CB 0.999 32.897 31.823 0.126 0.000 0.851 276 V HN 0.128 nan 8.190 nan 0.000 0.435 277 T N 2.986 117.648 114.554 0.180 0.000 2.963 277 T HA 0.601 4.951 4.350 -0.000 0.000 0.328 277 T C -0.967 173.934 174.700 0.335 0.000 1.048 277 T CA -0.182 61.943 62.100 0.041 0.000 1.033 277 T CB 0.442 69.294 68.868 -0.026 0.000 1.010 277 T HN 0.325 nan 8.240 nan 0.000 0.469 278 F N 1.081 121.201 119.950 0.282 0.000 2.664 278 F HA 0.936 5.463 4.527 -0.000 0.000 0.317 278 F C -1.696 174.104 175.800 0.001 0.000 1.108 278 F CA -2.024 56.108 58.000 0.219 0.000 0.957 278 F CB 1.409 40.527 39.000 0.197 0.000 1.365 278 F HN 0.321 nan 8.300 nan 0.000 0.475 279 F N 0.675 120.410 119.950 -0.359 0.000 2.605 279 F HA 0.816 5.343 4.527 -0.000 0.000 0.320 279 F C -0.787 174.590 175.800 -0.706 0.000 1.159 279 F CA -1.103 56.480 58.000 -0.696 0.000 0.999 279 F CB 1.796 40.057 39.000 -1.233 0.000 1.258 279 F HN 0.995 nan 8.300 nan 0.000 0.464 280 G N 2.478 110.540 108.800 -1.229 0.000 2.677 280 G HA2 0.835 4.795 3.960 -0.000 0.000 0.291 280 G HA3 0.835 4.795 3.960 -0.000 0.000 0.291 280 G C -2.385 171.816 174.900 -1.165 0.000 1.435 280 G CA -0.381 43.976 45.100 -1.237 0.000 0.826 280 G HN 1.157 nan 8.290 nan 0.000 0.491 281 A N -0.444 122.062 122.820 -0.523 0.000 2.475 281 A HA 0.833 5.152 4.320 -0.000 0.000 0.301 281 A C -1.676 176.017 177.584 0.182 0.000 1.059 281 A CA -0.623 51.330 52.037 -0.140 0.000 0.710 281 A CB 2.078 20.938 19.000 -0.234 0.000 1.288 281 A HN 1.738 nan 8.150 nan 0.000 0.408 282 L N 1.003 122.460 121.223 0.390 0.000 2.385 282 L HA 0.633 4.973 4.340 -0.000 0.000 0.273 282 L C -0.289 176.768 176.870 0.312 0.000 0.990 282 L CA -0.364 54.696 54.840 0.365 0.000 0.821 282 L CB 1.742 44.048 42.059 0.413 0.000 1.279 282 L HN 0.697 nan 8.230 nan 0.000 0.412 283 K N 5.221 125.689 120.400 0.113 0.000 2.276 283 K HA 0.488 4.808 4.320 -0.000 0.000 0.285 283 K C -0.960 175.536 176.600 -0.173 0.000 1.062 283 K CA -0.467 55.622 56.287 -0.329 0.000 0.918 283 K CB 0.542 32.761 32.500 -0.469 0.000 1.055 283 K HN 0.746 nan 8.250 nan 0.000 0.477 284 L N 5.148 126.272 121.223 -0.165 0.000 2.436 284 L HA 0.215 4.555 4.340 -0.000 0.000 0.265 284 L C 0.630 177.459 176.870 -0.069 0.000 1.168 284 L CA -0.632 54.176 54.840 -0.053 0.000 0.815 284 L CB 0.441 42.510 42.059 0.017 0.000 1.109 284 L HN 0.593 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