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_U 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 3.541 118.098 114.554 0.004 0.000 2.893 143 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 143 T C -0.685 174.022 174.700 0.011 0.000 1.028 143 T CA -0.521 61.586 62.100 0.010 0.000 0.995 143 T CB 2.395 71.275 68.868 0.019 0.000 1.051 143 T HN 0.684 nan 8.240 nan 0.000 0.470 144 Q N 2.419 122.230 119.800 0.019 0.000 2.406 144 Q HA 0.224 4.564 4.340 -0.000 0.000 0.242 144 Q C -0.691 175.344 176.000 0.057 0.000 1.036 144 Q CA -0.670 55.147 55.803 0.023 0.000 0.904 144 Q CB 0.590 29.344 28.738 0.026 0.000 1.244 144 Q HN 0.512 nan 8.270 nan 0.000 0.478 145 D N 1.748 122.179 120.400 0.052 0.000 2.382 145 D HA 0.233 4.873 4.640 -0.000 0.000 0.240 145 D C -0.122 176.252 176.300 0.124 0.000 1.146 145 D CA 0.058 54.110 54.000 0.087 0.000 0.897 145 D CB 0.785 41.632 40.800 0.078 0.000 1.197 145 D HN 0.598 nan 8.370 nan 0.000 0.432 146 C N 0.020 119.397 119.300 0.129 0.000 3.302 146 C HA 0.763 5.223 4.460 -0.000 0.000 0.347 146 C C -1.195 173.733 174.990 -0.104 0.000 1.218 146 C CA -1.169 57.911 59.018 0.104 0.000 1.234 146 C CB 0.096 27.967 27.740 0.219 0.000 1.551 146 C HN 0.684 nan 8.230 nan 0.000 0.501 147 L N 1.385 122.445 121.223 -0.273 0.000 2.445 147 L HA 0.795 5.135 4.340 -0.000 0.000 0.262 147 L C -0.985 175.507 176.870 -0.630 0.000 0.974 147 L CA -0.059 54.450 54.840 -0.552 0.000 0.822 147 L CB 2.008 43.851 42.059 -0.360 0.000 1.339 147 L HN 1.041 nan 8.230 nan 0.000 0.409 148 Q N 3.784 123.104 119.800 -0.801 0.000 2.372 148 Q HA 0.702 5.042 4.340 -0.000 0.000 0.273 148 Q C -2.108 173.694 176.000 -0.330 0.000 1.078 148 Q CA -0.723 54.790 55.803 -0.483 0.000 0.806 148 Q CB 2.439 31.037 28.738 -0.235 0.000 1.332 148 Q HN 0.731 nan 8.270 nan 0.000 0.435 149 L N 4.262 125.316 121.223 -0.282 0.000 2.354 149 L HA 0.704 5.044 4.340 -0.000 0.000 0.264 149 L C -0.453 176.467 176.870 0.082 0.000 1.008 149 L CA -1.063 53.688 54.840 -0.149 0.000 0.819 149 L CB 2.033 43.857 42.059 -0.391 0.000 1.339 149 L HN 0.675 nan 8.230 nan 0.000 0.420 150 I N -0.939 119.826 120.570 0.326 0.000 2.828 150 I HA 0.816 4.986 4.170 -0.000 0.000 0.302 150 I C 0.014 176.472 176.117 0.568 0.000 1.101 150 I CA -1.023 60.564 61.300 0.478 0.000 1.031 150 I CB 2.064 40.247 38.000 0.305 0.000 1.231 150 I HN 0.622 nan 8.210 nan 0.000 0.427 151 A N 2.432 125.522 122.820 0.450 0.000 2.540 151 A HA 0.095 4.414 4.320 -0.000 0.000 0.239 151 A C -0.262 177.374 177.584 0.086 0.000 1.061 151 A CA 0.306 52.410 52.037 0.112 0.000 0.758 151 A CB -0.148 18.841 19.000 -0.019 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.672 122.076 120.400 0.007 0.000 2.467 152 D HA 0.293 4.933 4.640 -0.000 0.000 0.220 152 D C 1.221 177.511 176.300 -0.016 0.000 1.103 152 D CA 0.334 54.346 54.000 0.019 0.000 0.886 152 D CB 0.309 41.122 40.800 0.023 0.000 1.025 152 D HN 0.381 nan 8.370 nan 0.000 0.514 153 S N 2.655 118.355 115.700 -0.000 0.000 2.537 153 S HA -0.125 4.345 4.470 -0.000 0.000 0.240 153 S C 1.144 175.738 174.600 -0.009 0.000 0.981 153 S CA 0.424 58.618 58.200 -0.010 0.000 0.948 153 S CB -0.005 63.198 63.200 0.005 0.000 0.759 153 S HN 0.468 nan 8.310 nan 0.000 0.531 154 E N 1.088 121.286 120.200 -0.004 0.000 2.479 154 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 154 E C -0.116 176.478 176.600 -0.010 0.000 1.049 154 E CA 0.272 56.670 56.400 -0.003 0.000 0.870 154 E CB 0.369 30.073 29.700 0.006 0.000 0.944 154 E HN 0.448 nan 8.360 nan 0.000 0.492 155 T N 2.146 116.687 114.554 -0.022 0.000 2.907 155 T HA 0.399 4.749 4.350 -0.000 0.000 0.292 155 T C -2.581 172.093 174.700 -0.042 0.000 1.043 155 T CA -1.349 60.733 62.100 -0.030 0.000 1.003 155 T CB 2.668 71.516 68.868 -0.034 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.267 nan 4.420 nan 0.000 0.281 156 P C -0.175 177.094 177.300 -0.052 0.000 1.249 156 P CA -0.467 62.609 63.100 -0.039 0.000 0.810 156 P CB 0.301 31.986 31.700 -0.025 0.000 1.008 157 T N -0.245 114.276 114.554 -0.055 0.000 2.946 157 T HA 0.188 4.538 4.350 -0.000 0.000 0.311 157 T C 0.691 175.379 174.700 -0.020 0.000 1.063 157 T CA -0.346 61.719 62.100 -0.059 0.000 1.139 157 T CB -0.288 68.549 68.868 -0.052 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.980 123.551 120.570 0.002 0.000 2.371 158 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 158 I C 0.548 176.733 176.117 0.113 0.000 1.028 158 I CA -0.641 60.680 61.300 0.036 0.000 1.345 158 I CB 0.871 38.880 38.000 0.015 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.927 126.775 119.800 0.080 0.000 2.290 159 Q HA 0.383 4.723 4.340 -0.000 0.000 0.259 159 Q C -0.574 175.495 176.000 0.114 0.000 0.941 159 Q CA -0.358 55.511 55.803 0.110 0.000 0.912 159 Q CB 2.122 30.896 28.738 0.060 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.864 121.383 120.400 0.199 0.000 3.309 160 K HA 0.277 4.597 4.320 -0.000 0.000 0.187 160 K C -0.304 176.420 176.600 0.207 0.000 1.085 160 K CA -0.265 56.124 56.287 0.170 0.000 0.867 160 K CB 1.041 33.629 32.500 0.146 0.000 0.846 160 K HN 0.931 nan 8.250 nan 0.000 0.522 161 G N 1.009 109.888 108.800 0.133 0.000 3.106 161 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.352 161 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.352 161 G C 0.379 175.322 174.900 0.071 0.000 0.563 161 G CA 0.399 45.551 45.100 0.087 0.000 0.945 161 G HN 0.367 nan 8.290 nan 0.000 0.470 162 S N 0.217 115.895 115.700 -0.036 0.000 1.811 162 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 162 S C 0.805 175.213 174.600 -0.320 0.000 0.947 162 S CA 2.088 60.152 58.200 -0.226 0.000 1.485 162 S CB -1.253 61.722 63.200 -0.374 0.000 1.892 162 S HN 1.362 nan 8.310 nan 0.000 0.542 163 Y N 1.020 121.346 120.300 0.043 0.000 2.528 163 Y HA 0.645 5.195 4.550 -0.000 0.000 0.335 163 Y C 0.530 176.441 175.900 0.018 0.000 1.093 163 Y CA -0.613 57.477 58.100 -0.016 0.000 1.134 163 Y CB 1.690 40.136 38.460 -0.023 0.000 1.253 163 Y HN -0.002 nan 8.280 nan 0.000 0.478 164 T N 2.826 117.415 114.554 0.057 0.000 2.879 164 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 164 T C -1.296 173.317 174.700 -0.145 0.000 0.993 164 T CA -0.687 61.443 62.100 0.051 0.000 0.975 164 T CB 0.288 69.163 68.868 0.012 0.000 0.981 164 T HN 0.205 nan 8.240 nan 0.000 0.439 165 F N 1.567 121.490 119.950 -0.044 0.000 2.450 165 F HA 0.572 5.099 4.527 -0.000 0.000 0.332 165 F C 0.325 175.973 175.800 -0.254 0.000 1.093 165 F CA -1.148 56.782 58.000 -0.117 0.000 1.003 165 F CB 1.193 40.140 39.000 -0.089 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.601 124.330 119.914 -0.308 0.000 2.583 166 V HA 0.251 4.371 4.120 -0.000 0.000 0.287 166 V C -2.004 173.576 176.094 -0.856 0.000 1.051 166 V CA -1.614 60.274 62.300 -0.688 0.000 1.010 166 V CB 0.993 32.090 31.823 -1.209 0.000 0.988 166 V HN 0.491 nan 8.190 nan 0.000 0.478 167 P HA 0.144 nan 4.420 nan 0.000 0.284 167 P C -0.909 176.168 177.300 -0.373 0.000 1.343 167 P CA -0.367 62.516 63.100 -0.363 0.000 0.826 167 P CB 0.234 31.822 31.700 -0.186 0.000 0.956 168 W N 4.068 125.393 121.300 0.041 0.000 2.237 168 W HA 0.452 5.112 4.660 -0.000 0.000 0.335 168 W C 0.136 176.676 176.519 0.036 0.000 1.230 168 W CA -0.771 56.604 57.345 0.050 0.000 1.253 168 W CB 0.774 30.280 29.460 0.076 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.713 125.154 121.223 0.363 0.000 2.410 169 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 169 L C -0.985 175.988 176.870 0.172 0.000 0.983 169 L CA -1.078 53.883 54.840 0.202 0.000 0.822 169 L CB 1.319 43.472 42.059 0.156 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.365 124.649 121.223 0.102 0.000 2.534 170 L HA 0.185 4.525 4.340 -0.000 0.000 0.271 170 L C 1.208 178.119 176.870 0.068 0.000 1.178 170 L CA 1.039 55.906 54.840 0.046 0.000 0.907 170 L CB 0.985 43.055 42.059 0.018 0.000 1.164 170 L HN 0.901 nan 8.230 nan 0.000 0.482 171 S N 5.159 120.892 115.700 0.055 0.000 2.371 171 S HA 0.200 4.670 4.470 -0.000 0.000 0.221 171 S C 0.050 174.797 174.600 0.246 0.000 1.036 171 S CA 0.703 58.989 58.200 0.144 0.000 0.965 171 S CB -0.054 63.248 63.200 0.169 0.000 0.845 171 S HN 0.687 nan 8.310 nan 0.000 0.475 172 F N -0.243 119.712 119.950 0.009 0.000 2.725 172 F HA 0.603 5.130 4.527 -0.000 0.000 0.311 172 F C -1.404 174.395 175.800 -0.001 0.000 1.121 172 F CA -1.198 56.806 58.000 0.007 0.000 0.978 172 F CB 0.897 39.903 39.000 0.009 0.000 1.274 172 F HN -0.058 nan 8.300 nan 0.000 0.440 173 K N 3.802 124.231 120.400 0.048 0.000 2.507 173 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 173 K C -1.732 174.957 176.600 0.150 0.000 0.943 173 K CA -0.754 55.494 56.287 -0.065 0.000 0.808 173 K CB 1.959 34.428 32.500 -0.051 0.000 1.142 173 K HN 1.018 nan 8.250 nan 0.000 0.426 174 R N 3.064 123.664 120.500 0.166 0.000 2.534 174 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 174 R C -0.342 176.024 176.300 0.111 0.000 0.961 174 R CA 0.483 56.705 56.100 0.203 0.000 0.871 174 R CB 1.514 32.007 30.300 0.322 0.000 1.170 174 R HN 0.955 nan 8.270 nan 0.000 0.446 175 G N 1.429 110.278 108.800 0.081 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 0.050 174.976 174.900 0.043 0.000 1.339 175 G CA 0.017 45.152 45.100 0.058 0.000 0.884 175 G HN 0.758 nan 8.290 nan 0.000 0.559 176 S N -1.657 114.067 115.700 0.040 0.000 2.733 176 S HA 0.594 5.064 4.470 -0.000 0.000 0.247 176 S C 1.994 176.617 174.600 0.039 0.000 1.043 176 S CA 1.094 59.312 58.200 0.031 0.000 1.066 176 S CB 0.888 64.104 63.200 0.026 0.000 1.045 176 S HN 2.115 nan 8.310 nan 0.000 0.586 177 A N 1.477 124.337 122.820 0.066 0.000 2.014 177 A HA 0.484 4.804 4.320 -0.000 0.000 0.218 177 A C 0.714 178.353 177.584 0.093 0.000 1.163 177 A CA 0.555 52.659 52.037 0.112 0.000 0.652 177 A CB -0.243 18.869 19.000 0.186 0.000 0.808 177 A HN 0.545 nan 8.150 nan 0.000 0.449 178 L N -0.908 120.341 121.223 0.042 0.000 2.370 178 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 178 L C -0.494 176.333 176.870 -0.072 0.000 1.002 178 L CA -0.524 54.289 54.840 -0.044 0.000 0.818 178 L CB 2.184 44.199 42.059 -0.074 0.000 1.325 178 L HN 0.189 nan 8.230 nan 0.000 0.418 179 E N 0.692 120.832 120.200 -0.101 0.000 2.408 179 E HA 0.272 4.622 4.350 -0.000 0.000 0.275 179 E C -1.599 174.938 176.600 -0.104 0.000 0.935 179 E CA -0.769 55.579 56.400 -0.086 0.000 0.775 179 E CB 2.958 32.624 29.700 -0.057 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.336 122.487 120.200 -0.082 0.000 2.197 180 E HA 0.228 4.578 4.350 -0.000 0.000 0.281 180 E C -1.254 175.325 176.600 -0.035 0.000 0.995 180 E CA -0.311 56.049 56.400 -0.067 0.000 0.808 180 E CB 1.150 30.823 29.700 -0.045 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.376 124.762 120.400 -0.024 0.000 2.637 181 K HA 0.099 4.419 4.320 -0.000 0.000 0.248 181 K C -1.057 175.544 176.600 0.000 0.000 0.971 181 K CA -0.273 56.004 56.287 -0.016 0.000 0.858 181 K CB 0.740 33.221 32.500 -0.031 0.000 1.170 181 K HN 0.656 nan 8.250 nan 0.000 0.443 182 E N 3.223 123.426 120.200 0.006 0.000 2.228 182 E HA -0.354 3.996 4.350 -0.000 0.000 0.213 182 E C -0.459 176.161 176.600 0.033 0.000 1.282 182 E CA 0.715 57.118 56.400 0.006 0.000 0.707 182 E CB -1.109 28.579 29.700 -0.020 0.000 1.150 182 E HN 0.903 nan 8.360 nan 0.000 0.362 183 N N -0.680 118.072 118.700 0.088 0.000 2.741 183 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 183 N C -0.700 174.972 175.510 0.270 0.000 1.112 183 N CA 1.787 54.959 53.050 0.203 0.000 0.750 183 N CB -0.169 38.409 38.487 0.151 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.042 120.526 120.400 0.141 0.000 2.444 184 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 184 K C -0.276 176.327 176.600 0.006 0.000 0.993 184 K CA -0.687 55.674 56.287 0.122 0.000 0.847 184 K CB 1.670 34.212 32.500 0.069 0.000 1.340 184 K HN -0.007 nan 8.250 nan 0.000 0.446 185 I N 2.585 123.121 120.570 -0.056 0.000 2.315 185 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 185 I C -0.795 175.222 176.117 -0.167 0.000 1.006 185 I CA -0.839 60.342 61.300 -0.198 0.000 1.265 185 I CB 0.962 38.720 38.000 -0.404 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.610 129.742 121.223 -0.152 0.000 2.282 186 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 186 L C -0.392 176.380 176.870 -0.164 0.000 1.033 186 L CA -0.273 54.485 54.840 -0.136 0.000 0.807 186 L CB 1.495 43.498 42.059 -0.092 0.000 1.209 186 L HN 0.264 nan 8.230 nan 0.000 0.423 187 V N 6.360 126.159 119.914 -0.192 0.000 2.530 187 V HA 0.318 4.438 4.120 -0.000 0.000 0.282 187 V C 0.781 176.817 176.094 -0.097 0.000 1.048 187 V CA -0.372 61.807 62.300 -0.202 0.000 0.997 187 V CB 0.959 32.614 31.823 -0.280 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.804 123.184 120.400 -0.034 0.000 2.402 188 K HA 0.373 4.693 4.320 -0.000 0.000 0.204 188 K C 0.013 176.630 176.600 0.029 0.000 1.056 188 K CA 0.102 56.384 56.287 -0.007 0.000 1.069 188 K CB 1.192 33.690 32.500 -0.002 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.939 121.188 120.200 0.080 0.000 2.287 189 E HA 0.175 4.525 4.350 -0.000 0.000 0.274 189 E C -1.243 175.450 176.600 0.156 0.000 0.896 189 E CA -0.237 56.223 56.400 0.100 0.000 0.788 189 E CB 1.889 31.650 29.700 0.102 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.573 116.176 114.554 0.083 0.000 2.946 190 T HA 0.454 4.804 4.350 -0.000 0.000 0.311 190 T C 0.335 175.078 174.700 0.072 0.000 1.063 190 T CA 0.512 62.659 62.100 0.077 0.000 1.139 190 T CB 0.796 69.673 68.868 0.015 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.202 110.052 108.800 0.083 0.000 2.317 191 G HA2 0.376 4.336 3.960 -0.000 0.000 0.293 191 G HA3 0.376 4.336 3.960 -0.000 0.000 0.293 191 G C -2.241 172.566 174.900 -0.156 0.000 1.287 191 G CA -0.978 44.053 45.100 -0.114 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.158 120.082 120.300 -0.100 0.000 2.326 192 Y HA 0.735 5.285 4.550 -0.000 0.000 0.337 192 Y C -0.126 175.687 175.900 -0.145 0.000 1.023 192 Y CA -0.246 57.866 58.100 0.020 0.000 1.143 192 Y CB 1.339 39.812 38.460 0.021 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.755 122.854 119.950 0.249 0.000 2.579 193 F HA 0.424 4.951 4.527 -0.000 0.000 0.324 193 F C -0.863 175.108 175.800 0.284 0.000 1.058 193 F CA -1.487 56.641 58.000 0.214 0.000 0.944 193 F CB 1.326 40.393 39.000 0.112 0.000 1.245 193 F HN 0.258 nan 8.300 nan 0.000 0.477 194 F N 4.057 124.204 119.950 0.328 0.000 2.361 194 F HA 0.668 5.195 4.527 -0.000 0.000 0.364 194 F C -0.894 175.075 175.800 0.281 0.000 1.117 194 F CA -1.012 57.139 58.000 0.253 0.000 1.071 194 F CB 0.191 39.303 39.000 0.186 0.000 1.188 194 F HN 0.237 nan 8.300 nan 0.000 0.464 195 I N 7.583 127.980 120.570 -0.290 0.000 2.412 195 I HA 0.381 4.551 4.170 -0.000 0.000 0.296 195 I C -1.100 174.728 176.117 -0.482 0.000 0.987 195 I CA -1.067 60.074 61.300 -0.265 0.000 1.180 195 I CB 1.453 39.451 38.000 -0.003 0.000 1.340 195 I HN 0.598 nan 8.210 nan 0.000 0.455 196 Y N 2.704 122.766 120.300 -0.396 0.000 2.534 196 Y HA 0.917 5.467 4.550 -0.000 0.000 0.345 196 Y C -0.521 175.302 175.900 -0.128 0.000 1.031 196 Y CA -1.188 56.669 58.100 -0.405 0.000 1.022 196 Y CB 1.840 40.113 38.460 -0.311 0.000 1.292 196 Y HN 0.623 nan 8.280 nan 0.000 0.459 197 G N 1.839 110.521 108.800 -0.197 0.000 2.766 197 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 -2.575 172.132 174.900 -0.322 0.000 1.431 197 G CA -0.950 44.049 45.100 -0.169 0.000 1.042 197 G HN 0.891 nan 8.290 nan 0.000 0.542 198 Q N 0.788 120.262 119.800 -0.543 0.000 2.359 198 Q HA 0.736 5.076 4.340 -0.000 0.000 0.274 198 Q C -1.771 173.936 176.000 -0.488 0.000 1.074 198 Q CA -0.730 54.802 55.803 -0.453 0.000 0.810 198 Q CB 2.939 31.369 28.738 -0.512 0.000 1.342 198 Q HN 0.480 nan 8.270 nan 0.000 0.427 199 V N 3.297 123.029 119.914 -0.303 0.000 2.789 199 V HA 0.458 4.578 4.120 -0.000 0.000 0.311 199 V C -1.194 174.681 176.094 -0.365 0.000 1.073 199 V CA -0.915 61.134 62.300 -0.418 0.000 0.921 199 V CB 1.863 33.290 31.823 -0.659 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.787 125.790 121.223 -0.367 0.000 2.262 200 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 200 L C -1.102 175.569 176.870 -0.332 0.000 1.035 200 L CA -0.060 54.653 54.840 -0.211 0.000 0.820 200 L CB 0.416 42.429 42.059 -0.076 0.000 1.204 200 L HN 0.542 nan 8.230 nan 0.000 0.424 201 Y N 2.547 122.853 120.300 0.009 0.000 2.313 201 Y HA 0.436 4.986 4.550 -0.000 0.000 0.332 201 Y C 1.324 177.224 175.900 -0.001 0.000 1.071 201 Y CA -0.028 58.071 58.100 -0.002 0.000 1.169 201 Y CB 1.549 40.006 38.460 -0.005 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.382 112.246 114.554 0.123 0.000 3.288 202 T HA 0.124 4.474 4.350 -0.000 0.000 0.293 202 T C -0.377 174.367 174.700 0.073 0.000 1.008 202 T CA -0.550 61.594 62.100 0.075 0.000 0.929 202 T CB -0.146 68.742 68.868 0.034 0.000 1.152 202 T HN 0.515 nan 8.240 nan 0.000 0.517 203 D N 1.277 121.739 120.400 0.105 0.000 2.255 203 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 203 D C 0.734 177.060 176.300 0.045 0.000 1.078 203 D CA -0.373 53.670 54.000 0.071 0.000 0.896 203 D CB 1.992 42.844 40.800 0.086 0.000 1.194 203 D HN 0.033 nan 8.370 nan 0.000 0.429 204 K N 0.649 121.070 120.400 0.035 0.000 2.365 204 K HA 0.044 4.364 4.320 -0.000 0.000 0.197 204 K C 0.333 176.955 176.600 0.037 0.000 1.042 204 K CA 0.240 56.546 56.287 0.032 0.000 0.987 204 K CB -0.036 32.483 32.500 0.030 0.000 0.779 204 K HN 0.349 nan 8.250 nan 0.000 0.484 205 T N 1.093 115.666 114.554 0.032 0.000 2.939 205 T HA -0.131 4.219 4.350 -0.000 0.000 0.312 205 T C 0.916 175.647 174.700 0.051 0.000 1.064 205 T CA 0.608 62.742 62.100 0.057 0.000 1.136 205 T CB 0.153 69.031 68.868 0.017 0.000 1.035 205 T HN 0.402 nan 8.240 nan 0.000 0.538 206 Y N 1.494 121.771 120.300 -0.038 0.000 2.298 206 Y HA 0.148 4.698 4.550 -0.000 0.000 0.287 206 Y C 0.637 176.503 175.900 -0.056 0.000 1.164 206 Y CA 0.543 58.620 58.100 -0.040 0.000 1.229 206 Y CB 0.058 38.497 38.460 -0.035 0.000 0.977 206 Y HN 0.609 nan 8.280 nan 0.000 0.538 207 A N 1.385 123.675 122.820 -0.883 0.000 2.437 207 A HA 0.653 4.973 4.320 -0.000 0.000 0.293 207 A C -0.929 176.319 177.584 -0.560 0.000 1.038 207 A CA -0.932 50.625 52.037 -0.800 0.000 0.708 207 A CB 1.084 19.383 19.000 -1.168 0.000 1.251 207 A HN 0.201 nan 8.150 nan 0.000 0.409 208 M N 0.913 120.211 119.600 -0.503 0.000 2.777 208 M HA 0.897 5.377 4.480 -0.000 0.000 0.307 208 M C 0.494 176.313 176.300 -0.801 0.000 1.228 208 M CA -0.096 54.799 55.300 -0.675 0.000 0.871 208 M CB 1.679 33.764 32.600 -0.858 0.000 1.721 208 M HN 1.626 nan 8.290 nan 0.000 0.487 209 G N 0.125 108.346 108.800 -0.964 0.000 2.337 209 G HA2 0.452 4.412 3.960 -0.000 0.000 0.298 209 G HA3 0.452 4.412 3.960 -0.000 0.000 0.298 209 G C -2.012 172.834 174.900 -0.090 0.000 1.335 209 G CA -0.784 44.004 45.100 -0.522 0.000 0.875 209 G HN 1.094 nan 8.290 nan 0.000 0.579 210 H N -2.105 116.972 119.070 0.011 0.000 2.960 210 H HA 0.834 5.390 4.556 -0.000 0.000 0.338 210 H C -0.959 174.350 175.328 -0.032 0.000 1.261 210 H CA -1.301 54.753 56.048 0.010 0.000 1.136 210 H CB 1.562 31.349 29.762 0.042 0.000 1.875 210 H HN 0.554 nan 8.280 nan 0.000 0.550 211 L N 1.470 122.729 121.223 0.059 0.000 2.362 211 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 211 L C -0.716 176.158 176.870 0.007 0.000 0.998 211 L CA -0.846 53.998 54.840 0.005 0.000 0.820 211 L CB 2.057 44.102 42.059 -0.024 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.294 123.894 120.570 0.049 0.000 2.287 212 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 212 I C -0.136 175.991 176.117 0.017 0.000 1.069 212 I CA -0.141 61.188 61.300 0.050 0.000 1.237 212 I CB 0.947 39.085 38.000 0.230 0.000 1.418 212 I HN 0.654 nan 8.210 nan 0.000 0.481 213 Q N 5.951 125.744 119.800 -0.012 0.000 2.248 213 Q HA 0.597 4.937 4.340 -0.000 0.000 0.263 213 Q C -0.424 175.569 176.000 -0.013 0.000 1.007 213 Q CA -0.974 54.809 55.803 -0.033 0.000 0.877 213 Q CB 2.742 31.450 28.738 -0.050 0.000 1.315 213 Q HN 0.478 nan 8.270 nan 0.000 0.454 214 R N 1.114 121.588 120.500 -0.043 0.000 2.480 214 R HA 0.314 4.654 4.340 -0.000 0.000 0.306 214 R C -1.183 175.091 176.300 -0.045 0.000 0.958 214 R CA -0.569 55.503 56.100 -0.047 0.000 0.861 214 R CB 0.924 31.184 30.300 -0.066 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.411 124.784 120.400 -0.045 0.000 2.300 215 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 215 K C -0.615 175.951 176.600 -0.056 0.000 1.083 215 K CA -0.476 55.784 56.287 -0.044 0.000 0.958 215 K CB 1.394 33.870 32.500 -0.041 0.000 1.318 215 K HN 0.394 nan 8.250 nan 0.000 0.448 216 K N 1.195 121.567 120.400 -0.046 0.000 2.489 216 K HA -0.057 4.263 4.320 -0.000 0.000 0.278 216 K C 1.032 177.596 176.600 -0.061 0.000 1.000 216 K CA -0.188 56.070 56.287 -0.048 0.000 1.012 216 K CB 1.012 33.506 32.500 -0.011 0.000 0.903 216 K HN 0.252 nan 8.250 nan 0.000 0.485 217 V N 3.724 123.573 119.914 -0.108 0.000 2.878 217 V HA -0.066 4.054 4.120 -0.000 0.000 0.250 217 V C 0.093 176.181 176.094 -0.010 0.000 1.075 217 V CA 0.964 63.196 62.300 -0.113 0.000 1.096 217 V CB -0.189 31.501 31.823 -0.221 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.509 118.506 119.070 -0.093 0.000 2.504 218 H HA 0.621 5.177 4.556 -0.000 0.000 0.322 218 H C -1.003 174.189 175.328 -0.227 0.000 1.055 218 H CA -0.771 55.167 56.048 -0.183 0.000 1.231 218 H CB 1.696 31.409 29.762 -0.081 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.926 124.662 119.914 -0.297 0.000 2.638 219 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 219 V C -0.837 174.964 176.094 -0.488 0.000 1.052 219 V CA -0.814 61.344 62.300 -0.237 0.000 0.885 219 V CB 1.438 33.194 31.823 -0.112 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.842 121.798 119.950 0.011 0.000 2.532 220 F HA 0.783 5.310 4.527 -0.000 0.000 0.321 220 F C 1.185 176.986 175.800 0.000 0.000 1.089 220 F CA 0.399 58.398 58.000 -0.002 0.000 0.926 220 F CB 1.830 40.827 39.000 -0.005 0.000 1.168 220 F HN 0.838 nan 8.300 nan 0.000 0.459 221 G N 2.251 111.153 108.800 0.170 0.000 2.684 221 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.332 221 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.332 221 G C 0.552 175.491 174.900 0.064 0.000 1.306 221 G CA 0.803 45.962 45.100 0.098 0.000 1.002 221 G HN 0.898 nan 8.290 nan 0.000 0.545 222 D N 1.618 122.052 120.400 0.057 0.000 2.352 222 D HA 0.160 4.800 4.640 -0.000 0.000 0.236 222 D C 0.712 177.038 176.300 0.043 0.000 1.148 222 D CA 0.466 54.490 54.000 0.040 0.000 0.844 222 D CB -0.314 40.505 40.800 0.031 0.000 0.933 222 D HN 0.671 nan 8.370 nan 0.000 0.507 223 E N 0.186 120.424 120.200 0.063 0.000 2.418 223 E HA 0.180 4.530 4.350 -0.000 0.000 0.261 223 E C -0.097 176.525 176.600 0.036 0.000 1.070 223 E CA -0.215 56.222 56.400 0.063 0.000 0.931 223 E CB 1.095 30.857 29.700 0.103 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.019 123.259 121.223 0.029 0.000 2.289 224 L HA 0.067 4.407 4.340 -0.000 0.000 0.285 224 L C 1.451 178.327 176.870 0.009 0.000 1.049 224 L CA -0.186 54.663 54.840 0.015 0.000 0.804 224 L CB 1.420 43.486 42.059 0.012 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.745 118.444 115.700 -0.001 0.000 2.453 225 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 225 S C 0.312 174.903 174.600 -0.016 0.000 1.005 225 S CA 0.163 58.357 58.200 -0.010 0.000 0.949 225 S CB -0.060 63.129 63.200 -0.018 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.209 123.423 121.223 -0.014 0.000 2.305 226 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 226 L C -1.137 175.718 176.870 -0.025 0.000 1.013 226 L CA -0.556 54.270 54.840 -0.023 0.000 0.819 226 L CB 1.786 43.831 42.059 -0.023 0.000 1.227 226 L HN 0.020 nan 8.230 nan 0.000 0.417 227 V N 3.374 123.265 119.914 -0.038 0.000 2.555 227 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 227 V C -0.026 176.022 176.094 -0.076 0.000 1.038 227 V CA -0.614 61.655 62.300 -0.051 0.000 0.887 227 V CB 2.120 33.910 31.823 -0.055 0.000 0.991 227 V HN 0.759 nan 8.190 nan 0.000 0.434 228 T N 6.147 120.652 114.554 -0.082 0.000 2.727 228 T HA 0.389 4.739 4.350 -0.000 0.000 0.298 228 T C 1.199 175.782 174.700 -0.194 0.000 0.942 228 T CA -0.188 61.850 62.100 -0.102 0.000 0.997 228 T CB 0.732 69.562 68.868 -0.064 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.338 123.377 121.223 -0.307 0.000 2.049 229 L HA 0.253 4.592 4.340 -0.000 0.000 0.203 229 L C -0.117 176.144 176.870 -1.014 0.000 1.074 229 L CA 1.178 55.577 54.840 -0.736 0.000 0.749 229 L CB 0.017 41.536 42.059 -0.900 0.000 0.907 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.073 118.869 119.950 -0.014 0.000 2.601 230 F HA 0.500 5.027 4.527 -0.000 0.000 0.309 230 F C -0.249 175.516 175.800 -0.058 0.000 1.089 230 F CA -1.032 56.951 58.000 -0.027 0.000 0.940 230 F CB 1.463 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 0.911 121.470 120.500 0.099 0.000 2.574 231 R HA 0.803 5.143 4.340 -0.000 0.000 0.288 231 R C -1.980 174.253 176.300 -0.112 0.000 1.004 231 R CA -0.505 55.569 56.100 -0.044 0.000 0.895 231 R CB 1.409 31.677 30.300 -0.053 0.000 1.191 231 R HN 0.805 nan 8.270 nan 0.000 0.444 232 c N 4.780 123.196 118.600 -0.307 0.000 2.358 232 c HA 0.791 5.361 4.570 -0.000 0.000 0.342 232 c C -0.092 173.824 174.090 -0.291 0.000 1.234 232 c CA -0.504 55.641 56.329 -0.306 0.000 1.969 232 c CB 0.336 42.547 42.510 -0.497 0.000 2.346 232 c HN 0.914 nan 8.230 nan 0.000 0.525 233 I N 4.973 125.431 120.570 -0.187 0.000 2.680 233 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 233 I C -1.769 174.248 176.117 -0.167 0.000 1.244 233 I CA -0.151 61.021 61.300 -0.213 0.000 1.042 233 I CB 1.782 39.668 38.000 -0.189 0.000 1.277 233 I HN 0.572 nan 8.210 nan 0.000 0.423 234 Q N 5.593 125.261 119.800 -0.219 0.000 2.323 234 Q HA 0.438 4.778 4.340 -0.000 0.000 0.271 234 Q C -1.286 174.600 176.000 -0.191 0.000 1.048 234 Q CA -0.860 54.851 55.803 -0.153 0.000 0.792 234 Q CB 2.644 31.331 28.738 -0.086 0.000 1.280 234 Q HN 0.611 nan 8.270 nan 0.000 0.441 235 N N 2.332 120.955 118.700 -0.128 0.000 2.513 235 N HA 0.278 5.018 4.740 -0.000 0.000 0.268 235 N C -0.308 175.156 175.510 -0.077 0.000 1.180 235 N CA 0.234 53.213 53.050 -0.118 0.000 0.948 235 N CB 0.704 39.161 38.487 -0.049 0.000 1.083 235 N HN 0.392 nan 8.380 nan 0.000 0.455 236 M N 2.402 121.959 119.600 -0.072 0.000 2.578 236 M HA 0.504 4.984 4.480 -0.000 0.000 0.321 236 M C -1.976 174.328 176.300 0.008 0.000 1.182 236 M CA -1.970 53.314 55.300 -0.026 0.000 0.965 236 M CB 1.103 33.683 32.600 -0.033 0.000 1.694 236 M HN 0.299 nan 8.290 nan 0.000 0.461 237 P HA 0.366 nan 4.420 nan 0.000 0.297 237 P C -0.423 176.893 177.300 0.028 0.000 1.307 237 P CA -0.232 62.882 63.100 0.024 0.000 0.773 237 P CB 1.339 33.053 31.700 0.022 0.000 1.265 238 E N -1.241 118.975 120.200 0.026 0.000 2.472 238 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 238 E C -0.176 176.437 176.600 0.022 0.000 1.033 238 E CA 0.408 56.823 56.400 0.025 0.000 0.886 238 E CB 0.263 29.977 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.097 113.470 114.554 0.021 0.000 2.881 239 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 239 T C 0.059 174.772 174.700 0.021 0.000 0.990 239 T CA -0.821 61.290 62.100 0.019 0.000 0.976 239 T CB 1.136 70.014 68.868 0.016 0.000 0.970 239 T HN 0.101 nan 8.240 nan 0.000 0.438 240 L N 0.623 121.859 121.223 0.022 0.000 3.573 240 L HA -0.094 4.246 4.340 -0.000 0.000 0.578 240 L C -2.442 174.445 176.870 0.029 0.000 1.299 240 L CA -0.604 54.250 54.840 0.024 0.000 0.914 240 L CB -1.484 40.587 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.225 nan 4.420 nan 0.000 0.271 241 P C -0.443 176.887 177.300 0.051 0.000 1.233 241 P CA 0.172 63.297 63.100 0.042 0.000 0.764 241 P CB 0.577 32.304 31.700 0.046 0.000 0.825 242 N N 2.282 121.015 118.700 0.056 0.000 2.751 242 N HA 0.215 4.955 4.740 -0.000 0.000 0.234 242 N C -1.337 174.217 175.510 0.073 0.000 1.403 242 N CA -0.479 52.608 53.050 0.061 0.000 0.747 242 N CB 0.267 38.781 38.487 0.045 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.480 119.245 118.700 0.108 0.000 2.354 243 N HA 0.369 5.109 4.740 -0.000 0.000 0.287 243 N C -0.679 174.939 175.510 0.181 0.000 1.016 243 N CA -0.380 52.744 53.050 0.124 0.000 0.871 243 N CB 1.739 40.289 38.487 0.106 0.000 1.299 243 N HN 0.416 nan 8.380 nan 0.000 0.482 244 S N 0.241 116.027 115.700 0.144 0.000 2.687 244 S HA 0.597 5.067 4.470 -0.000 0.000 0.283 244 S C -0.221 174.504 174.600 0.208 0.000 1.170 244 S CA -0.570 57.719 58.200 0.148 0.000 1.008 244 S CB 1.450 64.717 63.200 0.112 0.000 1.026 244 S HN 0.552 nan 8.310 nan 0.000 0.541 245 c N 2.491 121.243 118.600 0.254 0.000 2.505 245 c HA 0.652 5.222 4.570 -0.000 0.000 0.342 245 c C -1.426 172.860 174.090 0.327 0.000 1.121 245 c CA -0.577 55.927 56.329 0.292 0.000 1.306 245 c CB -0.162 42.583 42.510 0.390 0.000 1.897 245 c HN 0.912 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 -0.154 175.802 175.900 0.094 0.000 1.004 246 Y CA -0.070 58.101 58.100 0.119 0.000 1.075 246 Y CB 1.746 40.275 38.460 0.114 0.000 1.214 246 Y HN 0.618 nan 8.280 nan 0.000 0.455 247 S N 3.506 119.026 115.700 -0.301 0.000 2.535 247 S HA 0.903 5.372 4.470 -0.000 0.000 0.272 247 S C -1.842 172.450 174.600 -0.513 0.000 1.149 247 S CA 0.024 58.104 58.200 -0.201 0.000 0.888 247 S CB 0.813 63.963 63.200 -0.083 0.000 1.110 247 S HN 1.296 nan 8.310 nan 0.000 0.463 248 A N 2.146 124.694 122.820 -0.453 0.000 2.604 248 A HA 0.974 5.294 4.320 -0.000 0.000 0.295 248 A C -0.141 176.926 177.584 -0.862 0.000 1.067 248 A CA -0.117 51.493 52.037 -0.711 0.000 0.683 248 A CB 1.131 19.856 19.000 -0.459 0.000 1.281 248 A HN 1.590 nan 8.150 nan 0.000 0.407 249 G N -0.410 107.620 108.800 -1.282 0.000 2.606 249 G HA2 0.593 4.553 3.960 -0.000 0.000 0.300 249 G HA3 0.593 4.553 3.960 -0.000 0.000 0.300 249 G C -1.508 173.365 174.900 -0.046 0.000 1.360 249 G CA -0.590 44.117 45.100 -0.654 0.000 0.783 249 G HN 0.782 nan 8.290 nan 0.000 0.484 250 I N 0.630 121.418 120.570 0.363 0.000 2.460 250 I HA 0.675 4.845 4.170 -0.000 0.000 0.298 250 I C 0.352 176.749 176.117 0.467 0.000 0.989 250 I CA -0.691 60.865 61.300 0.427 0.000 1.173 250 I CB 1.875 40.085 38.000 0.350 0.000 1.338 250 I HN 0.734 nan 8.210 nan 0.000 0.456 251 A N 4.702 127.781 122.820 0.432 0.000 2.572 251 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 251 A C -1.183 176.612 177.584 0.351 0.000 1.072 251 A CA -0.760 51.474 52.037 0.329 0.000 0.691 251 A CB 1.835 20.958 19.000 0.205 0.000 1.291 251 A HN 0.599 nan 8.150 nan 0.000 0.404 252 K N 1.408 121.949 120.400 0.235 0.000 2.248 252 K HA 0.683 5.003 4.320 -0.000 0.000 0.281 252 K C -1.401 175.220 176.600 0.036 0.000 1.054 252 K CA 0.073 56.385 56.287 0.042 0.000 0.903 252 K CB 0.213 32.658 32.500 -0.091 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.894 124.164 121.223 0.078 0.000 2.346 253 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 253 L C -0.332 176.533 176.870 -0.009 0.000 1.007 253 L CA -1.189 53.642 54.840 -0.015 0.000 0.818 253 L CB 2.019 43.954 42.059 -0.207 0.000 1.284 253 L HN 0.657 nan 8.230 nan 0.000 0.424 254 E N 1.279 121.436 120.200 -0.071 0.000 2.214 254 E HA 0.132 4.482 4.350 -0.000 0.000 0.274 254 E C -0.621 175.909 176.600 -0.117 0.000 0.977 254 E CA -0.559 55.790 56.400 -0.085 0.000 0.827 254 E CB 1.390 31.011 29.700 -0.132 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.273 122.421 120.200 -0.086 0.000 2.491 255 E HA 0.083 4.433 4.350 -0.000 0.000 0.250 255 E C 0.226 176.741 176.600 -0.141 0.000 1.061 255 E CA 1.116 57.467 56.400 -0.082 0.000 0.942 255 E CB -0.342 29.334 29.700 -0.039 0.000 0.957 255 E HN 0.784 nan 8.360 nan 0.000 0.480 256 G N 4.275 112.996 108.800 -0.132 0.000 2.284 256 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 256 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 256 G C -0.124 174.691 174.900 -0.141 0.000 0.998 256 G CA -0.099 44.920 45.100 -0.135 0.000 0.651 256 G HN 0.604 nan 8.290 nan 0.000 0.489 257 D N 1.334 121.639 120.400 -0.158 0.000 2.357 257 D HA 0.523 5.163 4.640 -0.000 0.000 0.242 257 D C 0.485 176.704 176.300 -0.135 0.000 1.153 257 D CA 0.462 54.376 54.000 -0.143 0.000 0.918 257 D CB 0.805 41.514 40.800 -0.151 0.000 1.181 257 D HN 0.535 nan 8.370 nan 0.000 0.435 258 E N 0.134 120.271 120.200 -0.106 0.000 2.293 258 E HA 0.472 4.822 4.350 -0.000 0.000 0.270 258 E C -0.674 175.889 176.600 -0.061 0.000 0.879 258 E CA -0.687 55.660 56.400 -0.088 0.000 0.756 258 E CB 2.096 31.762 29.700 -0.056 0.000 1.208 258 E HN 0.178 nan 8.360 nan 0.000 0.428 259 L N 2.729 123.924 121.223 -0.046 0.000 2.317 259 L HA 0.441 4.780 4.340 -0.000 0.000 0.281 259 L C -0.317 176.675 176.870 0.203 0.000 1.024 259 L CA -0.629 54.242 54.840 0.053 0.000 0.810 259 L CB 1.393 43.453 42.059 0.002 0.000 1.240 259 L HN 0.557 nan 8.230 nan 0.000 0.427 260 Q N 3.152 123.078 119.800 0.210 0.000 2.379 260 Q HA 0.634 4.974 4.340 -0.000 0.000 0.278 260 Q C -1.568 174.385 176.000 -0.078 0.000 1.068 260 Q CA -0.881 55.033 55.803 0.185 0.000 0.816 260 Q CB 3.010 31.865 28.738 0.196 0.000 1.387 260 Q HN 0.597 nan 8.270 nan 0.000 0.413 261 L N 1.865 122.914 121.223 -0.291 0.000 2.298 261 L HA 0.876 5.216 4.340 -0.000 0.000 0.284 261 L C -1.367 175.346 176.870 -0.262 0.000 1.013 261 L CA -0.522 54.046 54.840 -0.455 0.000 0.824 261 L CB 1.248 42.785 42.059 -0.870 0.000 1.221 261 L HN 0.921 nan 8.230 nan 0.000 0.418 262 A N 6.341 128.972 122.820 -0.315 0.000 2.355 262 A HA 0.697 5.017 4.320 -0.000 0.000 0.317 262 A C -0.766 176.666 177.584 -0.254 0.000 1.094 262 A CA -0.578 51.104 52.037 -0.593 0.000 0.764 262 A CB 1.055 19.585 19.000 -0.783 0.000 1.230 262 A HN 0.713 nan 8.150 nan 0.000 0.448 263 I N 4.082 124.509 120.570 -0.238 0.000 2.306 263 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 263 I C -1.919 174.231 176.117 0.055 0.000 1.036 263 I CA -1.931 59.370 61.300 0.001 0.000 1.221 263 I CB 1.806 39.837 38.000 0.052 0.000 1.385 263 I HN 0.435 nan 8.210 nan 0.000 0.472 264 P HA 0.132 nan 4.420 nan 0.000 0.235 264 P C -0.614 176.603 177.300 -0.138 0.000 1.765 264 P CA 0.101 63.175 63.100 -0.042 0.000 1.034 264 P CB -0.079 31.620 31.700 -0.002 0.000 1.984 265 R N 0.837 121.277 120.500 -0.099 0.000 2.561 265 R HA 0.274 4.614 4.340 -0.000 0.000 0.266 265 R C -0.461 175.813 176.300 -0.044 0.000 1.091 265 R CA -0.744 55.312 56.100 -0.074 0.000 0.927 265 R CB 1.731 32.006 30.300 -0.042 0.000 1.240 265 R HN 0.248 nan 8.270 nan 0.000 0.449 266 E N 2.160 122.335 120.200 -0.042 0.000 2.344 266 E HA 0.003 4.353 4.350 -0.000 0.000 0.270 266 E C -0.028 176.575 176.600 0.004 0.000 1.021 266 E CA -0.068 56.323 56.400 -0.014 0.000 0.887 266 E CB 0.436 30.125 29.700 -0.017 0.000 0.997 266 E HN 0.392 nan 8.360 nan 0.000 0.429 267 N N 1.583 120.293 118.700 0.017 0.000 2.688 267 N HA -0.219 4.521 4.740 -0.000 0.000 0.258 267 N C -1.125 174.395 175.510 0.016 0.000 1.016 267 N CA 0.545 53.604 53.050 0.016 0.000 0.747 267 N CB -0.584 37.910 38.487 0.011 0.000 0.895 267 N HN 0.563 nan 8.380 nan 0.000 0.543 268 A N 1.289 124.122 122.820 0.022 0.000 2.498 268 A HA 0.115 4.435 4.320 -0.000 0.000 0.239 268 A C 0.680 178.284 177.584 0.034 0.000 1.068 268 A CA 0.278 52.340 52.037 0.043 0.000 0.766 268 A CB 0.376 19.420 19.000 0.072 0.000 1.003 268 A HN 0.339 nan 8.150 nan 0.000 0.497 269 Q N 1.618 121.451 119.800 0.056 0.000 2.456 269 Q HA 0.423 4.763 4.340 -0.000 0.000 0.234 269 Q C -0.166 175.851 176.000 0.029 0.000 1.061 269 Q CA 0.171 55.994 55.803 0.034 0.000 0.896 269 Q CB 0.424 29.186 28.738 0.039 0.000 1.233 269 Q HN 0.722 nan 8.270 nan 0.000 0.506 270 I N -2.356 118.189 120.570 -0.040 0.000 3.170 270 I HA 0.692 4.862 4.170 -0.000 0.000 0.312 270 I C -0.094 175.959 176.117 -0.107 0.000 1.085 270 I CA -1.150 60.074 61.300 -0.127 0.000 0.999 270 I CB 2.113 39.961 38.000 -0.254 0.000 1.233 270 I HN 0.127 nan 8.210 nan 0.000 0.467 271 S N 1.281 116.904 115.700 -0.129 0.000 2.525 271 S HA 0.573 5.043 4.470 -0.000 0.000 0.290 271 S C 0.012 174.560 174.600 -0.087 0.000 1.152 271 S CA -0.791 57.363 58.200 -0.077 0.000 1.072 271 S CB 0.921 64.092 63.200 -0.048 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.205 124.394 121.223 -0.057 0.000 2.928 272 L HA 0.357 4.697 4.340 -0.000 0.000 0.246 272 L C -0.349 176.524 176.870 0.005 0.000 1.239 272 L CA -0.259 54.549 54.840 -0.054 0.000 1.035 272 L CB 0.001 42.018 42.059 -0.069 0.000 1.360 272 L HN 0.526 nan 8.230 nan 0.000 0.529 273 D N 0.697 121.114 120.400 0.028 0.000 2.308 273 D HA 0.110 4.750 4.640 -0.000 0.000 0.251 273 D C 1.243 177.617 176.300 0.123 0.000 1.127 273 D CA 0.107 54.146 54.000 0.065 0.000 0.876 273 D CB 2.266 43.102 40.800 0.060 0.000 1.176 273 D HN 0.167 nan 8.370 nan 0.000 0.446 274 G N 1.673 110.558 108.800 0.141 0.000 2.586 274 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 274 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 274 G C 0.805 175.855 174.900 0.250 0.000 1.128 274 G CA 0.277 45.503 45.100 0.210 0.000 0.774 274 G HN 0.499 nan 8.290 nan 0.000 0.543 275 D N -0.815 119.709 120.400 0.207 0.000 2.369 275 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 275 D C 1.395 177.895 176.300 0.333 0.000 1.077 275 D CA -0.107 54.015 54.000 0.204 0.000 0.842 275 D CB 0.423 41.292 40.800 0.115 0.000 0.947 275 D HN 0.162 nan 8.370 nan 0.000 0.509 276 V N -0.606 119.515 119.914 0.344 0.000 3.408 276 V HA 0.186 4.306 4.120 -0.000 0.000 0.263 276 V C -0.269 175.906 176.094 0.136 0.000 1.503 276 V CA 0.748 63.207 62.300 0.264 0.000 1.046 276 V CB 0.998 32.899 31.823 0.129 0.000 0.851 276 V HN 0.129 nan 8.190 nan 0.000 0.435 277 T N 2.979 117.648 114.554 0.191 0.000 2.963 277 T HA 0.605 4.955 4.350 -0.000 0.000 0.328 277 T C -0.962 173.947 174.700 0.348 0.000 1.048 277 T CA -0.182 61.948 62.100 0.049 0.000 1.033 277 T CB 0.457 69.312 68.868 -0.021 0.000 1.010 277 T HN 0.323 nan 8.240 nan 0.000 0.469 278 F N 1.054 121.174 119.950 0.282 0.000 2.664 278 F HA 0.935 5.462 4.527 -0.000 0.000 0.317 278 F C -1.713 174.090 175.800 0.004 0.000 1.108 278 F CA -2.013 56.121 58.000 0.222 0.000 0.957 278 F CB 1.408 40.526 39.000 0.197 0.000 1.365 278 F HN 0.324 nan 8.300 nan 0.000 0.475 279 F N 0.633 120.362 119.950 -0.369 0.000 2.605 279 F HA 0.818 5.345 4.527 -0.000 0.000 0.320 279 F C -0.779 174.590 175.800 -0.719 0.000 1.159 279 F CA -1.065 56.513 58.000 -0.703 0.000 0.999 279 F CB 1.794 40.046 39.000 -1.248 0.000 1.258 279 F HN 1.002 nan 8.300 nan 0.000 0.464 280 G N 2.419 110.456 108.800 -1.272 0.000 2.660 280 G HA2 0.839 4.799 3.960 -0.000 0.000 0.290 280 G HA3 0.839 4.799 3.960 -0.000 0.000 0.290 280 G C -2.393 171.804 174.900 -1.171 0.000 1.432 280 G CA -0.364 43.977 45.100 -1.265 0.000 0.807 280 G HN 1.176 nan 8.290 nan 0.000 0.485 281 A N -0.562 121.933 122.820 -0.542 0.000 2.475 281 A HA 0.840 5.160 4.320 -0.000 0.000 0.301 281 A C -1.696 175.991 177.584 0.173 0.000 1.059 281 A CA -0.623 51.321 52.037 -0.154 0.000 0.710 281 A CB 2.088 20.943 19.000 -0.242 0.000 1.288 281 A HN 1.783 nan 8.150 nan 0.000 0.408 282 L N 0.897 122.350 121.223 0.385 0.000 2.385 282 L HA 0.643 4.983 4.340 -0.000 0.000 0.273 282 L C -0.313 176.747 176.870 0.317 0.000 0.990 282 L CA -0.368 54.691 54.840 0.365 0.000 0.821 282 L CB 1.772 44.080 42.059 0.415 0.000 1.279 282 L HN 0.697 nan 8.230 nan 0.000 0.412 283 K N 5.239 125.709 120.400 0.118 0.000 2.276 283 K HA 0.491 4.811 4.320 -0.000 0.000 0.285 283 K C -0.964 175.531 176.600 -0.175 0.000 1.062 283 K CA -0.464 55.628 56.287 -0.326 0.000 0.918 283 K CB 0.525 32.753 32.500 -0.453 0.000 1.055 283 K HN 0.750 nan 8.250 nan 0.000 0.477 284 L N 5.149 126.273 121.223 -0.165 0.000 2.436 284 L HA 0.205 4.545 4.340 -0.000 0.000 0.265 284 L C 0.638 177.466 176.870 -0.070 0.000 1.168 284 L CA -0.613 54.195 54.840 -0.053 0.000 0.815 284 L CB 0.402 42.471 42.059 0.017 0.000 1.109 284 L HN 0.591 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.038 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502