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_d 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 3.532 118.089 114.554 0.005 0.000 2.893 143 T HA 0.486 4.836 4.350 0.000 0.000 0.291 143 T C -0.691 174.016 174.700 0.011 0.000 1.028 143 T CA -0.527 61.579 62.100 0.010 0.000 0.995 143 T CB 2.406 71.285 68.868 0.019 0.000 1.051 143 T HN 0.684 nan 8.240 nan 0.000 0.470 144 Q N 2.413 122.224 119.800 0.019 0.000 2.421 144 Q HA 0.225 4.565 4.340 0.000 0.000 0.242 144 Q C -0.677 175.357 176.000 0.057 0.000 1.024 144 Q CA -0.673 55.144 55.803 0.023 0.000 0.891 144 Q CB 0.598 29.352 28.738 0.027 0.000 1.222 144 Q HN 0.516 nan 8.270 nan 0.000 0.483 145 D N 1.722 122.153 120.400 0.051 0.000 2.368 145 D HA 0.236 4.876 4.640 0.000 0.000 0.240 145 D C -0.097 176.277 176.300 0.123 0.000 1.169 145 D CA 0.064 54.115 54.000 0.086 0.000 0.906 145 D CB 0.797 41.643 40.800 0.076 0.000 1.187 145 D HN 0.603 nan 8.370 nan 0.000 0.435 146 C N -0.104 119.273 119.300 0.128 0.000 3.289 146 C HA 0.750 5.210 4.460 0.000 0.000 0.354 146 C C -1.188 173.740 174.990 -0.103 0.000 1.201 146 C CA -1.181 57.900 59.018 0.105 0.000 1.199 146 C CB 0.051 27.923 27.740 0.220 0.000 1.511 146 C HN 0.689 nan 8.230 nan 0.000 0.506 147 L N 1.375 122.436 121.223 -0.270 0.000 2.445 147 L HA 0.804 5.144 4.340 0.000 0.000 0.262 147 L C -0.984 175.509 176.870 -0.628 0.000 0.974 147 L CA -0.075 54.435 54.840 -0.550 0.000 0.822 147 L CB 2.026 43.868 42.059 -0.361 0.000 1.339 147 L HN 1.040 nan 8.230 nan 0.000 0.409 148 Q N 3.704 123.024 119.800 -0.801 0.000 2.372 148 Q HA 0.696 5.036 4.340 0.000 0.000 0.273 148 Q C -2.106 173.695 176.000 -0.330 0.000 1.078 148 Q CA -0.722 54.792 55.803 -0.481 0.000 0.806 148 Q CB 2.420 31.017 28.738 -0.235 0.000 1.332 148 Q HN 0.731 nan 8.270 nan 0.000 0.435 149 L N 4.345 125.398 121.223 -0.284 0.000 2.354 149 L HA 0.703 5.043 4.340 0.000 0.000 0.264 149 L C -0.449 176.467 176.870 0.077 0.000 1.008 149 L CA -1.066 53.682 54.840 -0.153 0.000 0.819 149 L CB 2.009 43.832 42.059 -0.393 0.000 1.339 149 L HN 0.674 nan 8.230 nan 0.000 0.420 150 I N -0.887 119.878 120.570 0.325 0.000 2.828 150 I HA 0.817 4.987 4.170 0.000 0.000 0.302 150 I C 0.016 176.475 176.117 0.569 0.000 1.101 150 I CA -1.003 60.581 61.300 0.474 0.000 1.031 150 I CB 2.066 40.246 38.000 0.301 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.507 125.599 122.820 0.454 0.000 2.531 151 A HA 0.106 4.426 4.320 0.000 0.000 0.236 151 A C -0.277 177.359 177.584 0.086 0.000 1.062 151 A CA 0.295 52.402 52.037 0.116 0.000 0.760 151 A CB -0.123 18.867 19.000 -0.016 0.000 0.995 151 A HN 0.810 nan 8.150 nan 0.000 0.501 152 D N 1.616 122.020 120.400 0.006 0.000 2.467 152 D HA 0.296 4.936 4.640 0.000 0.000 0.220 152 D C 1.200 177.490 176.300 -0.017 0.000 1.103 152 D CA 0.318 54.330 54.000 0.019 0.000 0.886 152 D CB 0.349 41.161 40.800 0.021 0.000 1.025 152 D HN 0.377 nan 8.370 nan 0.000 0.514 153 S N 2.667 118.367 115.700 -0.000 0.000 2.537 153 S HA -0.116 4.354 4.470 0.000 0.000 0.240 153 S C 1.124 175.718 174.600 -0.009 0.000 0.981 153 S CA 0.391 58.585 58.200 -0.010 0.000 0.948 153 S CB 0.003 63.206 63.200 0.005 0.000 0.759 153 S HN 0.468 nan 8.310 nan 0.000 0.531 154 E N 1.065 121.263 120.200 -0.004 0.000 2.479 154 E HA 0.185 4.535 4.350 0.000 0.000 0.193 154 E C -0.120 176.474 176.600 -0.011 0.000 1.049 154 E CA 0.269 56.667 56.400 -0.003 0.000 0.870 154 E CB 0.404 30.108 29.700 0.006 0.000 0.944 154 E HN 0.440 nan 8.360 nan 0.000 0.492 155 T N 2.186 116.727 114.554 -0.022 0.000 2.907 155 T HA 0.399 4.749 4.350 0.000 0.000 0.292 155 T C -2.581 172.094 174.700 -0.042 0.000 1.043 155 T CA -1.350 60.733 62.100 -0.030 0.000 1.003 155 T CB 2.666 71.513 68.868 -0.034 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.267 nan 4.420 nan 0.000 0.281 156 P C -0.173 177.096 177.300 -0.052 0.000 1.249 156 P CA -0.468 62.608 63.100 -0.039 0.000 0.810 156 P CB 0.314 31.999 31.700 -0.025 0.000 1.008 157 T N -0.217 114.304 114.554 -0.055 0.000 2.946 157 T HA 0.187 4.537 4.350 0.000 0.000 0.311 157 T C 0.692 175.380 174.700 -0.021 0.000 1.063 157 T CA -0.343 61.721 62.100 -0.059 0.000 1.139 157 T CB -0.277 68.559 68.868 -0.052 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.930 123.501 120.570 0.002 0.000 2.371 158 I HA 0.167 4.337 4.170 0.000 0.000 0.290 158 I C 0.538 176.724 176.117 0.116 0.000 1.028 158 I CA -0.652 60.671 61.300 0.038 0.000 1.345 158 I CB 0.882 38.893 38.000 0.019 0.000 1.407 158 I HN 0.529 nan 8.210 nan 0.000 0.501 159 Q N 6.899 126.749 119.800 0.083 0.000 2.290 159 Q HA 0.385 4.725 4.340 0.000 0.000 0.259 159 Q C -0.581 175.491 176.000 0.119 0.000 0.941 159 Q CA -0.367 55.503 55.803 0.112 0.000 0.912 159 Q CB 2.145 30.919 28.738 0.061 0.000 1.244 159 Q HN 0.517 nan 8.270 nan 0.000 0.441 160 K N 0.861 121.383 120.400 0.203 0.000 3.309 160 K HA 0.278 4.598 4.320 0.000 0.000 0.187 160 K C -0.304 176.421 176.600 0.208 0.000 1.085 160 K CA -0.264 56.128 56.287 0.175 0.000 0.867 160 K CB 1.042 33.640 32.500 0.162 0.000 0.846 160 K HN 0.931 nan 8.250 nan 0.000 0.522 161 G N 1.000 109.879 108.800 0.133 0.000 3.106 161 G HA2 -0.286 3.674 3.960 0.000 0.000 0.352 161 G HA3 -0.286 3.674 3.960 0.000 0.000 0.352 161 G C 0.379 175.319 174.900 0.068 0.000 0.563 161 G CA 0.399 45.550 45.100 0.086 0.000 0.945 161 G HN 0.366 nan 8.290 nan 0.000 0.470 162 S N 0.213 115.890 115.700 -0.040 0.000 1.811 162 S HA -0.263 4.207 4.470 0.000 0.000 0.234 162 S C 0.800 175.200 174.600 -0.333 0.000 0.947 162 S CA 2.092 60.153 58.200 -0.232 0.000 1.485 162 S CB -1.249 61.726 63.200 -0.375 0.000 1.892 162 S HN 1.364 nan 8.310 nan 0.000 0.542 163 Y N 0.978 121.301 120.300 0.038 0.000 2.528 163 Y HA 0.646 5.196 4.550 0.000 0.000 0.335 163 Y C 0.517 176.420 175.900 0.004 0.000 1.093 163 Y CA -0.613 57.471 58.100 -0.026 0.000 1.134 163 Y CB 1.718 40.156 38.460 -0.037 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 2.850 117.427 114.554 0.039 0.000 2.879 164 T HA 0.495 4.845 4.350 0.000 0.000 0.290 164 T C -1.301 173.306 174.700 -0.154 0.000 0.993 164 T CA -0.686 61.437 62.100 0.038 0.000 0.975 164 T CB 0.264 69.136 68.868 0.006 0.000 0.981 164 T HN 0.207 nan 8.240 nan 0.000 0.439 165 F N 1.594 121.518 119.950 -0.042 0.000 2.450 165 F HA 0.568 5.096 4.527 0.000 0.000 0.332 165 F C 0.334 175.983 175.800 -0.251 0.000 1.093 165 F CA -1.144 56.788 58.000 -0.114 0.000 1.003 165 F CB 1.190 40.138 39.000 -0.087 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.665 124.396 119.914 -0.306 0.000 2.583 166 V HA 0.244 4.364 4.120 0.000 0.000 0.287 166 V C -1.998 173.573 176.094 -0.872 0.000 1.051 166 V CA -1.613 60.275 62.300 -0.688 0.000 1.010 166 V CB 0.955 32.060 31.823 -1.195 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.138 nan 4.420 nan 0.000 0.284 167 P C -0.904 176.167 177.300 -0.381 0.000 1.343 167 P CA -0.351 62.525 63.100 -0.373 0.000 0.826 167 P CB 0.241 31.827 31.700 -0.190 0.000 0.956 168 W N 4.075 125.400 121.300 0.041 0.000 2.237 168 W HA 0.461 5.121 4.660 0.000 0.000 0.335 168 W C 0.121 176.662 176.519 0.036 0.000 1.230 168 W CA -0.782 56.593 57.345 0.050 0.000 1.253 168 W CB 0.812 30.317 29.460 0.075 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.659 125.100 121.223 0.362 0.000 2.410 169 L HA 0.469 4.809 4.340 0.000 0.000 0.270 169 L C -1.006 175.966 176.870 0.171 0.000 0.983 169 L CA -1.074 53.887 54.840 0.201 0.000 0.822 169 L CB 1.350 43.502 42.059 0.155 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.332 124.615 121.223 0.101 0.000 2.534 170 L HA 0.198 4.538 4.340 0.000 0.000 0.271 170 L C 1.196 178.105 176.870 0.066 0.000 1.178 170 L CA 1.024 55.891 54.840 0.045 0.000 0.907 170 L CB 1.010 43.079 42.059 0.017 0.000 1.164 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.149 120.880 115.700 0.052 0.000 2.356 171 S HA 0.202 4.672 4.470 0.000 0.000 0.219 171 S C 0.046 174.790 174.600 0.240 0.000 1.036 171 S CA 0.703 58.987 58.200 0.140 0.000 0.965 171 S CB -0.049 63.250 63.200 0.165 0.000 0.864 171 S HN 0.683 nan 8.310 nan 0.000 0.471 172 F N -0.227 119.728 119.950 0.009 0.000 2.725 172 F HA 0.606 5.133 4.527 0.000 0.000 0.311 172 F C -1.398 174.401 175.800 -0.002 0.000 1.121 172 F CA -1.193 56.811 58.000 0.006 0.000 0.978 172 F CB 0.907 39.912 39.000 0.009 0.000 1.274 172 F HN -0.059 nan 8.300 nan 0.000 0.440 173 K N 3.828 124.247 120.400 0.031 0.000 2.507 173 K HA 0.571 4.891 4.320 0.000 0.000 0.252 173 K C -1.733 174.953 176.600 0.143 0.000 0.943 173 K CA -0.751 55.492 56.287 -0.073 0.000 0.808 173 K CB 1.954 34.421 32.500 -0.055 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.068 123.665 120.500 0.162 0.000 2.534 174 R HA 0.516 4.856 4.340 0.000 0.000 0.301 174 R C -0.340 176.026 176.300 0.110 0.000 0.961 174 R CA 0.484 56.704 56.100 0.200 0.000 0.871 174 R CB 1.513 32.005 30.300 0.319 0.000 1.170 174 R HN 0.952 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 -0.296 3.664 3.960 0.000 0.000 0.218 175 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 175 G C 0.057 174.983 174.900 0.043 0.000 1.339 175 G CA 0.019 45.154 45.100 0.058 0.000 0.884 175 G HN 0.762 nan 8.290 nan 0.000 0.559 176 S N -1.646 114.078 115.700 0.040 0.000 2.666 176 S HA 0.594 5.064 4.470 0.000 0.000 0.239 176 S C 2.006 176.629 174.600 0.038 0.000 1.031 176 S CA 1.091 59.309 58.200 0.031 0.000 1.015 176 S CB 0.885 64.100 63.200 0.025 0.000 0.981 176 S HN 2.114 nan 8.310 nan 0.000 0.547 177 A N 1.494 124.353 122.820 0.065 0.000 2.016 177 A HA 0.482 4.802 4.320 0.000 0.000 0.217 177 A C 0.724 178.365 177.584 0.095 0.000 1.162 177 A CA 0.549 52.654 52.037 0.112 0.000 0.662 177 A CB -0.242 18.866 19.000 0.181 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.842 120.407 121.223 0.045 0.000 2.354 178 L HA 0.620 4.960 4.340 0.000 0.000 0.269 178 L C -0.471 176.356 176.870 -0.071 0.000 1.005 178 L CA -0.514 54.301 54.840 -0.042 0.000 0.819 178 L CB 2.157 44.174 42.059 -0.071 0.000 1.311 178 L HN 0.198 nan 8.230 nan 0.000 0.423 179 E N 0.710 120.850 120.200 -0.099 0.000 2.408 179 E HA 0.273 4.623 4.350 0.000 0.000 0.275 179 E C -1.590 174.948 176.600 -0.103 0.000 0.935 179 E CA -0.770 55.579 56.400 -0.085 0.000 0.775 179 E CB 2.941 32.607 29.700 -0.056 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.321 122.473 120.200 -0.081 0.000 2.197 180 E HA 0.225 4.575 4.350 0.000 0.000 0.281 180 E C -1.262 175.317 176.600 -0.035 0.000 0.995 180 E CA -0.309 56.051 56.400 -0.066 0.000 0.808 180 E CB 1.147 30.821 29.700 -0.044 0.000 1.093 180 E HN 0.279 nan 8.360 nan 0.000 0.394 181 K N 4.394 124.780 120.400 -0.024 0.000 2.637 181 K HA 0.101 4.421 4.320 0.000 0.000 0.248 181 K C -1.043 175.557 176.600 -0.000 0.000 0.971 181 K CA -0.281 55.996 56.287 -0.016 0.000 0.858 181 K CB 0.755 33.236 32.500 -0.031 0.000 1.170 181 K HN 0.652 nan 8.250 nan 0.000 0.443 182 E N 3.227 123.430 120.200 0.005 0.000 2.228 182 E HA -0.353 3.997 4.350 0.000 0.000 0.213 182 E C -0.456 176.163 176.600 0.031 0.000 1.282 182 E CA 0.705 57.108 56.400 0.005 0.000 0.707 182 E CB -1.105 28.582 29.700 -0.021 0.000 1.150 182 E HN 0.899 nan 8.360 nan 0.000 0.362 183 N N -0.661 118.091 118.700 0.086 0.000 2.741 183 N HA -0.209 4.531 4.740 0.000 0.000 0.251 183 N C -0.701 174.970 175.510 0.268 0.000 1.112 183 N CA 1.799 54.970 53.050 0.202 0.000 0.750 183 N CB -0.170 38.407 38.487 0.149 0.000 1.119 183 N HN 0.358 nan 8.380 nan 0.000 0.561 184 K N 0.025 120.509 120.400 0.139 0.000 2.433 184 K HA 0.575 4.895 4.320 0.000 0.000 0.252 184 K C -0.263 176.341 176.600 0.007 0.000 1.015 184 K CA -0.688 55.672 56.287 0.121 0.000 0.860 184 K CB 1.658 34.198 32.500 0.067 0.000 1.359 184 K HN -0.007 nan 8.250 nan 0.000 0.452 185 I N 2.567 123.105 120.570 -0.054 0.000 2.315 185 I HA 0.186 4.356 4.170 0.000 0.000 0.291 185 I C -0.800 175.219 176.117 -0.165 0.000 1.006 185 I CA -0.839 60.344 61.300 -0.195 0.000 1.265 185 I CB 0.966 38.728 38.000 -0.397 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.583 129.715 121.223 -0.151 0.000 2.282 186 L HA 0.456 4.796 4.340 0.000 0.000 0.288 186 L C -0.402 176.371 176.870 -0.163 0.000 1.033 186 L CA -0.286 54.473 54.840 -0.135 0.000 0.807 186 L CB 1.507 43.511 42.059 -0.091 0.000 1.209 186 L HN 0.265 nan 8.230 nan 0.000 0.423 187 V N 6.321 126.121 119.914 -0.191 0.000 2.530 187 V HA 0.322 4.442 4.120 0.000 0.000 0.282 187 V C 0.767 176.805 176.094 -0.095 0.000 1.048 187 V CA -0.376 61.804 62.300 -0.200 0.000 0.997 187 V CB 0.960 32.615 31.823 -0.279 0.000 0.987 187 V HN 0.768 nan 8.190 nan 0.000 0.477 188 K N 2.852 123.233 120.400 -0.031 0.000 2.402 188 K HA 0.377 4.697 4.320 0.000 0.000 0.204 188 K C -0.012 176.606 176.600 0.030 0.000 1.056 188 K CA 0.091 56.374 56.287 -0.006 0.000 1.069 188 K CB 1.182 33.682 32.500 -0.001 0.000 0.888 188 K HN 0.703 nan 8.250 nan 0.000 0.546 189 E N 0.919 121.168 120.200 0.082 0.000 2.287 189 E HA 0.169 4.519 4.350 0.000 0.000 0.274 189 E C -1.245 175.448 176.600 0.155 0.000 0.896 189 E CA -0.230 56.229 56.400 0.099 0.000 0.788 189 E CB 1.856 31.616 29.700 0.100 0.000 1.244 189 E HN -0.139 nan 8.360 nan 0.000 0.408 190 T N 1.553 116.156 114.554 0.082 0.000 2.946 190 T HA 0.453 4.803 4.350 0.000 0.000 0.311 190 T C 0.350 175.092 174.700 0.069 0.000 1.063 190 T CA 0.511 62.657 62.100 0.076 0.000 1.139 190 T CB 0.805 69.682 68.868 0.014 0.000 0.994 190 T HN 0.714 nan 8.240 nan 0.000 0.547 191 G N 1.131 109.979 108.800 0.080 0.000 2.317 191 G HA2 0.379 4.339 3.960 0.000 0.000 0.293 191 G HA3 0.379 4.339 3.960 0.000 0.000 0.293 191 G C -2.252 172.554 174.900 -0.157 0.000 1.287 191 G CA -0.975 44.055 45.100 -0.117 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.167 120.073 120.300 -0.099 0.000 2.326 192 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 192 Y C -0.136 175.685 175.900 -0.131 0.000 1.023 192 Y CA -0.281 57.834 58.100 0.025 0.000 1.143 192 Y CB 1.368 39.842 38.460 0.023 0.000 1.183 192 Y HN 0.371 nan 8.280 nan 0.000 0.485 193 F N 2.764 122.863 119.950 0.249 0.000 2.579 193 F HA 0.427 4.954 4.527 0.000 0.000 0.324 193 F C -0.858 175.111 175.800 0.281 0.000 1.058 193 F CA -1.477 56.651 58.000 0.212 0.000 0.944 193 F CB 1.329 40.395 39.000 0.110 0.000 1.245 193 F HN 0.259 nan 8.300 nan 0.000 0.477 194 F N 4.032 124.178 119.950 0.326 0.000 2.361 194 F HA 0.669 5.196 4.527 0.000 0.000 0.364 194 F C -0.906 175.060 175.800 0.277 0.000 1.117 194 F CA -1.020 57.132 58.000 0.252 0.000 1.071 194 F CB 0.189 39.302 39.000 0.188 0.000 1.188 194 F HN 0.237 nan 8.300 nan 0.000 0.464 195 I N 7.535 127.922 120.570 -0.305 0.000 2.460 195 I HA 0.386 4.556 4.170 0.000 0.000 0.298 195 I C -1.094 174.727 176.117 -0.494 0.000 0.989 195 I CA -1.064 60.070 61.300 -0.277 0.000 1.173 195 I CB 1.468 39.467 38.000 -0.003 0.000 1.338 195 I HN 0.600 nan 8.210 nan 0.000 0.456 196 Y N 2.658 122.726 120.300 -0.387 0.000 2.562 196 Y HA 0.918 5.468 4.550 0.000 0.000 0.345 196 Y C -0.521 175.305 175.900 -0.123 0.000 1.045 196 Y CA -1.201 56.661 58.100 -0.397 0.000 1.028 196 Y CB 1.810 40.092 38.460 -0.296 0.000 1.297 196 Y HN 0.626 nan 8.280 nan 0.000 0.463 197 G N 1.707 110.386 108.800 -0.203 0.000 2.755 197 G HA2 0.493 4.453 3.960 0.000 0.000 0.297 197 G HA3 0.493 4.453 3.960 0.000 0.000 0.297 197 G C -2.576 172.128 174.900 -0.328 0.000 1.441 197 G CA -0.952 44.046 45.100 -0.170 0.000 0.964 197 G HN 0.893 nan 8.290 nan 0.000 0.540 198 Q N 0.674 120.152 119.800 -0.535 0.000 2.359 198 Q HA 0.732 5.072 4.340 0.000 0.000 0.274 198 Q C -1.805 173.907 176.000 -0.480 0.000 1.074 198 Q CA -0.729 54.806 55.803 -0.447 0.000 0.810 198 Q CB 2.958 31.390 28.738 -0.510 0.000 1.342 198 Q HN 0.495 nan 8.270 nan 0.000 0.427 199 V N 3.266 123.002 119.914 -0.297 0.000 2.789 199 V HA 0.455 4.576 4.120 0.000 0.000 0.311 199 V C -1.213 174.665 176.094 -0.361 0.000 1.073 199 V CA -0.905 61.151 62.300 -0.407 0.000 0.921 199 V CB 1.867 33.310 31.823 -0.634 0.000 1.009 199 V HN 0.772 nan 8.190 nan 0.000 0.426 200 L N 4.884 125.889 121.223 -0.364 0.000 2.262 200 L HA 0.576 4.916 4.340 0.000 0.000 0.288 200 L C -1.079 175.592 176.870 -0.332 0.000 1.035 200 L CA -0.057 54.657 54.840 -0.211 0.000 0.820 200 L CB 0.366 42.379 42.059 -0.077 0.000 1.204 200 L HN 0.541 nan 8.230 nan 0.000 0.424 201 Y N 2.545 122.851 120.300 0.009 0.000 2.313 201 Y HA 0.426 4.976 4.550 0.000 0.000 0.332 201 Y C 1.349 177.248 175.900 -0.001 0.000 1.071 201 Y CA -0.005 58.094 58.100 -0.002 0.000 1.169 201 Y CB 1.497 39.953 38.460 -0.005 0.000 1.192 201 Y HN 0.673 nan 8.280 nan 0.000 0.487 202 T N -2.336 112.289 114.554 0.120 0.000 3.288 202 T HA 0.126 4.476 4.350 0.000 0.000 0.293 202 T C -0.379 174.364 174.700 0.072 0.000 1.008 202 T CA -0.556 61.588 62.100 0.073 0.000 0.929 202 T CB -0.153 68.734 68.868 0.032 0.000 1.152 202 T HN 0.514 nan 8.240 nan 0.000 0.517 203 D N 1.239 121.702 120.400 0.104 0.000 2.255 203 D HA 0.315 4.955 4.640 0.000 0.000 0.249 203 D C 0.730 177.058 176.300 0.045 0.000 1.078 203 D CA -0.390 53.653 54.000 0.071 0.000 0.896 203 D CB 2.017 42.868 40.800 0.086 0.000 1.194 203 D HN 0.028 nan 8.370 nan 0.000 0.429 204 K N 0.607 121.029 120.400 0.035 0.000 2.365 204 K HA 0.046 4.366 4.320 0.000 0.000 0.197 204 K C 0.342 176.964 176.600 0.037 0.000 1.042 204 K CA 0.250 56.556 56.287 0.032 0.000 0.987 204 K CB -0.046 32.472 32.500 0.030 0.000 0.779 204 K HN 0.354 nan 8.250 nan 0.000 0.484 205 T N 1.041 115.615 114.554 0.033 0.000 2.934 205 T HA -0.134 4.216 4.350 0.000 0.000 0.321 205 T C 0.928 175.660 174.700 0.053 0.000 1.080 205 T CA 0.634 62.769 62.100 0.058 0.000 1.132 205 T CB 0.150 69.029 68.868 0.018 0.000 1.039 205 T HN 0.403 nan 8.240 nan 0.000 0.543 206 Y N 1.308 121.585 120.300 -0.038 0.000 2.298 206 Y HA 0.183 4.733 4.550 0.000 0.000 0.287 206 Y C 0.640 176.506 175.900 -0.056 0.000 1.164 206 Y CA 0.489 58.566 58.100 -0.039 0.000 1.229 206 Y CB 0.080 38.519 38.460 -0.035 0.000 0.977 206 Y HN 0.605 nan 8.280 nan 0.000 0.538 207 A N 1.418 123.701 122.820 -0.895 0.000 2.465 207 A HA 0.655 4.975 4.320 0.000 0.000 0.292 207 A C -0.947 176.301 177.584 -0.560 0.000 1.041 207 A CA -0.921 50.633 52.037 -0.805 0.000 0.718 207 A CB 1.074 19.375 19.000 -1.165 0.000 1.266 207 A HN 0.199 nan 8.150 nan 0.000 0.403 208 M N 0.939 120.237 119.600 -0.503 0.000 2.761 208 M HA 0.898 5.378 4.480 0.000 0.000 0.305 208 M C 0.482 176.295 176.300 -0.811 0.000 1.235 208 M CA -0.123 54.774 55.300 -0.672 0.000 0.850 208 M CB 1.672 33.767 32.600 -0.843 0.000 1.744 208 M HN 1.627 nan 8.290 nan 0.000 0.480 209 G N 0.158 108.376 108.800 -0.970 0.000 2.337 209 G HA2 0.456 4.416 3.960 0.000 0.000 0.298 209 G HA3 0.456 4.416 3.960 0.000 0.000 0.298 209 G C -2.018 172.822 174.900 -0.100 0.000 1.335 209 G CA -0.778 44.002 45.100 -0.533 0.000 0.875 209 G HN 1.096 nan 8.290 nan 0.000 0.579 210 H N -2.109 116.966 119.070 0.009 0.000 2.960 210 H HA 0.831 5.387 4.556 0.000 0.000 0.338 210 H C -0.968 174.342 175.328 -0.030 0.000 1.261 210 H CA -1.298 54.757 56.048 0.010 0.000 1.136 210 H CB 1.551 31.339 29.762 0.043 0.000 1.875 210 H HN 0.552 nan 8.280 nan 0.000 0.550 211 L N 1.496 122.756 121.223 0.062 0.000 2.362 211 L HA 0.476 4.816 4.340 0.000 0.000 0.275 211 L C -0.708 176.169 176.870 0.012 0.000 0.998 211 L CA -0.844 54.001 54.840 0.008 0.000 0.820 211 L CB 2.029 44.075 42.059 -0.021 0.000 1.270 211 L HN 0.526 nan 8.230 nan 0.000 0.415 212 I N 3.298 123.899 120.570 0.051 0.000 2.307 212 I HA 0.247 4.417 4.170 0.000 0.000 0.287 212 I C -0.101 176.025 176.117 0.015 0.000 1.054 212 I CA -0.135 61.194 61.300 0.048 0.000 1.218 212 I CB 0.955 39.092 38.000 0.227 0.000 1.398 212 I HN 0.656 nan 8.210 nan 0.000 0.475 213 Q N 5.897 125.689 119.800 -0.013 0.000 2.248 213 Q HA 0.596 4.936 4.340 0.000 0.000 0.263 213 Q C -0.406 175.585 176.000 -0.015 0.000 1.007 213 Q CA -0.975 54.807 55.803 -0.034 0.000 0.877 213 Q CB 2.686 31.395 28.738 -0.049 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.057 121.531 120.500 -0.044 0.000 2.480 214 R HA 0.310 4.650 4.340 0.000 0.000 0.306 214 R C -1.199 175.074 176.300 -0.046 0.000 0.958 214 R CA -0.555 55.516 56.100 -0.048 0.000 0.861 214 R CB 0.924 31.184 30.300 -0.067 0.000 1.171 214 R HN 0.481 nan 8.270 nan 0.000 0.445 215 K N 4.397 124.769 120.400 -0.046 0.000 2.300 215 K HA 0.202 4.522 4.320 0.000 0.000 0.264 215 K C -0.616 175.951 176.600 -0.056 0.000 1.083 215 K CA -0.480 55.780 56.287 -0.045 0.000 0.958 215 K CB 1.424 33.899 32.500 -0.042 0.000 1.318 215 K HN 0.386 nan 8.250 nan 0.000 0.448 216 K N 1.219 121.591 120.400 -0.046 0.000 2.489 216 K HA -0.052 4.268 4.320 0.000 0.000 0.278 216 K C 1.023 177.587 176.600 -0.060 0.000 1.000 216 K CA -0.193 56.065 56.287 -0.047 0.000 1.012 216 K CB 1.042 33.537 32.500 -0.009 0.000 0.903 216 K HN 0.254 nan 8.250 nan 0.000 0.485 217 V N 3.714 123.564 119.914 -0.107 0.000 2.878 217 V HA -0.065 4.055 4.120 0.000 0.000 0.250 217 V C 0.096 176.183 176.094 -0.011 0.000 1.075 217 V CA 0.955 63.188 62.300 -0.112 0.000 1.096 217 V CB -0.185 31.506 31.823 -0.220 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.470 118.546 119.070 -0.090 0.000 2.504 218 H HA 0.617 5.173 4.556 0.000 0.000 0.322 218 H C -0.990 174.207 175.328 -0.219 0.000 1.055 218 H CA -0.761 55.181 56.048 -0.178 0.000 1.231 218 H CB 1.663 31.383 29.762 -0.070 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.932 124.669 119.914 -0.295 0.000 2.638 219 V HA 0.307 4.427 4.120 0.000 0.000 0.306 219 V C -0.828 174.976 176.094 -0.483 0.000 1.052 219 V CA -0.820 61.340 62.300 -0.234 0.000 0.885 219 V CB 1.437 33.193 31.823 -0.112 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.909 121.865 119.950 0.010 0.000 2.508 220 F HA 0.781 5.308 4.527 0.000 0.000 0.325 220 F C 1.178 176.978 175.800 -0.000 0.000 1.090 220 F CA 0.425 58.423 58.000 -0.002 0.000 0.945 220 F CB 1.834 40.831 39.000 -0.005 0.000 1.156 220 F HN 0.842 nan 8.300 nan 0.000 0.463 221 G N 2.332 111.233 108.800 0.168 0.000 2.672 221 G HA2 -0.393 3.567 3.960 0.000 0.000 0.324 221 G HA3 -0.393 3.567 3.960 0.000 0.000 0.324 221 G C 0.559 175.497 174.900 0.064 0.000 1.286 221 G CA 0.787 45.946 45.100 0.098 0.000 1.004 221 G HN 0.892 nan 8.290 nan 0.000 0.548 222 D N 1.622 122.056 120.400 0.057 0.000 2.352 222 D HA 0.162 4.802 4.640 0.000 0.000 0.236 222 D C 0.715 177.041 176.300 0.044 0.000 1.148 222 D CA 0.480 54.504 54.000 0.040 0.000 0.844 222 D CB -0.302 40.517 40.800 0.031 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.188 120.426 120.200 0.063 0.000 2.418 223 E HA 0.181 4.531 4.350 0.000 0.000 0.261 223 E C -0.106 176.516 176.600 0.037 0.000 1.070 223 E CA -0.217 56.221 56.400 0.064 0.000 0.931 223 E CB 1.084 30.847 29.700 0.105 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.057 123.298 121.223 0.029 0.000 2.289 224 L HA 0.067 4.407 4.340 0.000 0.000 0.285 224 L C 1.455 178.330 176.870 0.010 0.000 1.049 224 L CA -0.185 54.664 54.840 0.016 0.000 0.804 224 L CB 1.419 43.485 42.059 0.012 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.748 118.448 115.700 -0.000 0.000 2.453 225 S HA -0.020 4.450 4.470 0.000 0.000 0.231 225 S C 0.320 174.911 174.600 -0.016 0.000 1.005 225 S CA 0.177 58.371 58.200 -0.010 0.000 0.949 225 S CB -0.067 63.122 63.200 -0.018 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.210 123.424 121.223 -0.014 0.000 2.298 226 L HA 0.630 4.970 4.340 0.000 0.000 0.284 226 L C -1.152 175.703 176.870 -0.025 0.000 1.013 226 L CA -0.548 54.278 54.840 -0.023 0.000 0.824 226 L CB 1.784 43.828 42.059 -0.024 0.000 1.221 226 L HN 0.018 nan 8.230 nan 0.000 0.418 227 V N 3.388 123.279 119.914 -0.038 0.000 2.555 227 V HA 0.480 4.600 4.120 0.000 0.000 0.302 227 V C -0.016 176.033 176.094 -0.076 0.000 1.038 227 V CA -0.612 61.658 62.300 -0.051 0.000 0.887 227 V CB 2.099 33.889 31.823 -0.055 0.000 0.991 227 V HN 0.757 nan 8.190 nan 0.000 0.434 228 T N 6.217 120.723 114.554 -0.081 0.000 2.727 228 T HA 0.387 4.737 4.350 0.000 0.000 0.298 228 T C 1.199 175.785 174.700 -0.190 0.000 0.942 228 T CA -0.179 61.860 62.100 -0.101 0.000 0.997 228 T CB 0.723 69.553 68.868 -0.063 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.340 123.381 121.223 -0.303 0.000 2.068 229 L HA 0.260 4.600 4.340 0.000 0.000 0.204 229 L C -0.109 176.177 176.870 -0.974 0.000 1.076 229 L CA 1.152 55.558 54.840 -0.723 0.000 0.753 229 L CB 0.020 41.529 42.059 -0.917 0.000 0.910 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -0.990 118.952 119.950 -0.013 0.000 2.591 230 F HA 0.501 5.028 4.527 0.000 0.000 0.309 230 F C -0.226 175.540 175.800 -0.056 0.000 1.098 230 F CA -1.020 56.964 58.000 -0.026 0.000 0.937 230 F CB 1.474 40.457 39.000 -0.028 0.000 1.250 230 F HN -0.144 nan 8.300 nan 0.000 0.447 231 R N 0.975 121.535 120.500 0.099 0.000 2.574 231 R HA 0.806 5.146 4.340 0.000 0.000 0.288 231 R C -1.975 174.258 176.300 -0.112 0.000 1.004 231 R CA -0.517 55.558 56.100 -0.042 0.000 0.895 231 R CB 1.432 31.701 30.300 -0.053 0.000 1.191 231 R HN 0.798 nan 8.270 nan 0.000 0.444 232 c N 4.756 123.171 118.600 -0.308 0.000 2.358 232 c HA 0.779 5.349 4.570 0.000 0.000 0.342 232 c C -0.103 173.811 174.090 -0.294 0.000 1.234 232 c CA -0.503 55.639 56.329 -0.311 0.000 1.969 232 c CB 0.301 42.501 42.510 -0.516 0.000 2.346 232 c HN 0.908 nan 8.230 nan 0.000 0.525 233 I N 5.155 125.612 120.570 -0.189 0.000 2.680 233 I HA 0.401 4.571 4.170 0.000 0.000 0.291 233 I C -1.729 174.287 176.117 -0.168 0.000 1.244 233 I CA -0.142 61.029 61.300 -0.214 0.000 1.042 233 I CB 1.736 39.622 38.000 -0.190 0.000 1.277 233 I HN 0.573 nan 8.210 nan 0.000 0.423 234 Q N 5.639 125.307 119.800 -0.220 0.000 2.323 234 Q HA 0.442 4.782 4.340 0.000 0.000 0.271 234 Q C -1.245 174.641 176.000 -0.190 0.000 1.048 234 Q CA -0.861 54.850 55.803 -0.153 0.000 0.792 234 Q CB 2.648 31.335 28.738 -0.085 0.000 1.280 234 Q HN 0.609 nan 8.270 nan 0.000 0.441 235 N N 2.282 120.905 118.700 -0.128 0.000 2.520 235 N HA 0.286 5.026 4.740 0.000 0.000 0.273 235 N C -0.311 175.153 175.510 -0.077 0.000 1.155 235 N CA 0.216 53.194 53.050 -0.119 0.000 0.967 235 N CB 0.713 39.170 38.487 -0.050 0.000 1.092 235 N HN 0.394 nan 8.380 nan 0.000 0.457 236 M N 2.335 121.892 119.600 -0.072 0.000 2.578 236 M HA 0.508 4.988 4.480 0.000 0.000 0.321 236 M C -1.994 174.311 176.300 0.008 0.000 1.182 236 M CA -1.950 53.334 55.300 -0.026 0.000 0.965 236 M CB 1.099 33.679 32.600 -0.032 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.376 nan 4.420 nan 0.000 0.284 237 P C -0.448 176.868 177.300 0.028 0.000 1.292 237 P CA -0.254 62.861 63.100 0.024 0.000 0.800 237 P CB 1.350 33.064 31.700 0.022 0.000 1.188 238 E N -1.169 119.047 120.200 0.026 0.000 2.472 238 E HA 0.077 4.427 4.350 0.000 0.000 0.196 238 E C -0.167 176.446 176.600 0.022 0.000 1.033 238 E CA 0.417 56.832 56.400 0.025 0.000 0.886 238 E CB 0.247 29.960 29.700 0.023 0.000 0.944 238 E HN 0.516 nan 8.360 nan 0.000 0.492 239 T N -1.147 113.419 114.554 0.021 0.000 2.881 239 T HA 0.455 4.805 4.350 0.000 0.000 0.291 239 T C 0.049 174.761 174.700 0.021 0.000 0.990 239 T CA -0.837 61.275 62.100 0.019 0.000 0.976 239 T CB 1.163 70.041 68.868 0.016 0.000 0.970 239 T HN 0.098 nan 8.240 nan 0.000 0.438 240 L N 0.629 121.865 121.223 0.022 0.000 3.664 240 L HA -0.095 4.245 4.340 0.000 0.000 0.560 240 L C -2.443 174.445 176.870 0.029 0.000 1.285 240 L CA -0.588 54.266 54.840 0.023 0.000 0.864 240 L CB -1.489 40.583 42.059 0.021 0.000 1.512 240 L HN 0.520 nan 8.230 nan 0.000 0.853 241 P HA 0.235 nan 4.420 nan 0.000 0.271 241 P C -0.446 176.884 177.300 0.051 0.000 1.226 241 P CA 0.136 63.261 63.100 0.042 0.000 0.765 241 P CB 0.603 32.330 31.700 0.046 0.000 0.835 242 N N 2.245 120.978 118.700 0.055 0.000 2.751 242 N HA 0.211 4.951 4.740 0.000 0.000 0.234 242 N C -1.345 174.208 175.510 0.072 0.000 1.403 242 N CA -0.470 52.616 53.050 0.060 0.000 0.747 242 N CB 0.253 38.766 38.487 0.044 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.501 119.265 118.700 0.107 0.000 2.354 243 N HA 0.362 5.102 4.740 0.000 0.000 0.287 243 N C -0.655 174.962 175.510 0.177 0.000 1.016 243 N CA -0.363 52.760 53.050 0.122 0.000 0.871 243 N CB 1.726 40.276 38.487 0.106 0.000 1.299 243 N HN 0.420 nan 8.380 nan 0.000 0.482 244 S N 0.334 116.119 115.700 0.141 0.000 2.672 244 S HA 0.591 5.061 4.470 0.000 0.000 0.276 244 S C -0.193 174.531 174.600 0.208 0.000 1.207 244 S CA -0.555 57.733 58.200 0.146 0.000 1.002 244 S CB 1.436 64.702 63.200 0.110 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.371 121.123 118.600 0.253 0.000 2.505 245 c HA 0.651 5.221 4.570 0.000 0.000 0.342 245 c C -1.439 172.847 174.090 0.328 0.000 1.121 245 c CA -0.582 55.922 56.329 0.291 0.000 1.306 245 c CB -0.131 42.611 42.510 0.388 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.729 124.107 120.300 0.130 0.000 2.429 246 Y HA 0.775 5.325 4.550 0.000 0.000 0.342 246 Y C -0.149 175.809 175.900 0.097 0.000 1.004 246 Y CA -0.053 58.120 58.100 0.121 0.000 1.075 246 Y CB 1.744 40.272 38.460 0.114 0.000 1.214 246 Y HN 0.624 nan 8.280 nan 0.000 0.455 247 S N 3.518 119.033 115.700 -0.309 0.000 2.535 247 S HA 0.901 5.371 4.470 0.000 0.000 0.272 247 S C -1.854 172.440 174.600 -0.510 0.000 1.149 247 S CA 0.031 58.113 58.200 -0.196 0.000 0.888 247 S CB 0.805 63.957 63.200 -0.079 0.000 1.110 247 S HN 1.307 nan 8.310 nan 0.000 0.463 248 A N 2.137 124.687 122.820 -0.449 0.000 2.604 248 A HA 0.970 5.290 4.320 0.000 0.000 0.295 248 A C -0.148 176.919 177.584 -0.861 0.000 1.067 248 A CA -0.116 51.495 52.037 -0.710 0.000 0.683 248 A CB 1.113 19.847 19.000 -0.443 0.000 1.281 248 A HN 1.611 nan 8.150 nan 0.000 0.407 249 G N -0.387 107.637 108.800 -1.292 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 -1.502 173.381 174.900 -0.029 0.000 1.360 249 G CA -0.594 44.111 45.100 -0.659 0.000 0.783 249 G HN 0.784 nan 8.290 nan 0.000 0.484 250 I N 0.626 121.418 120.570 0.371 0.000 2.437 250 I HA 0.675 4.845 4.170 0.000 0.000 0.298 250 I C 0.371 176.766 176.117 0.463 0.000 0.984 250 I CA -0.672 60.884 61.300 0.428 0.000 1.214 250 I CB 1.863 40.072 38.000 0.348 0.000 1.365 250 I HN 0.736 nan 8.210 nan 0.000 0.469 251 A N 4.710 127.786 122.820 0.428 0.000 2.572 251 A HA 0.676 4.996 4.320 0.000 0.000 0.295 251 A C -1.188 176.607 177.584 0.351 0.000 1.072 251 A CA -0.766 51.466 52.037 0.325 0.000 0.691 251 A CB 1.824 20.943 19.000 0.199 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.407 121.950 120.400 0.239 0.000 2.248 252 K HA 0.680 5.000 4.320 0.000 0.000 0.281 252 K C -1.391 175.232 176.600 0.039 0.000 1.054 252 K CA 0.074 56.392 56.287 0.052 0.000 0.903 252 K CB 0.199 32.651 32.500 -0.081 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.875 124.146 121.223 0.079 0.000 2.346 253 L HA 0.509 4.850 4.340 0.000 0.000 0.274 253 L C -0.313 176.553 176.870 -0.007 0.000 1.007 253 L CA -1.190 53.642 54.840 -0.012 0.000 0.818 253 L CB 2.002 43.940 42.059 -0.202 0.000 1.284 253 L HN 0.656 nan 8.230 nan 0.000 0.424 254 E N 1.226 121.384 120.200 -0.069 0.000 2.214 254 E HA 0.131 4.481 4.350 0.000 0.000 0.274 254 E C -0.629 175.903 176.600 -0.115 0.000 0.977 254 E CA -0.569 55.781 56.400 -0.083 0.000 0.827 254 E CB 1.400 31.023 29.700 -0.128 0.000 1.130 254 E HN 0.449 nan 8.360 nan 0.000 0.394 255 E N 2.293 122.443 120.200 -0.084 0.000 2.614 255 E HA 0.072 4.422 4.350 0.000 0.000 0.245 255 E C 0.240 176.756 176.600 -0.140 0.000 1.039 255 E CA 1.136 57.489 56.400 -0.080 0.000 0.948 255 E CB -0.347 29.329 29.700 -0.039 0.000 0.937 255 E HN 0.784 nan 8.360 nan 0.000 0.498 256 G N 4.273 112.994 108.800 -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 -0.123 174.692 174.900 -0.141 0.000 0.998 256 G CA -0.092 44.926 45.100 -0.136 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.345 121.650 120.400 -0.158 0.000 2.360 257 D HA 0.523 5.163 4.640 0.000 0.000 0.242 257 D C 0.475 176.694 176.300 -0.135 0.000 1.184 257 D CA 0.454 54.368 54.000 -0.142 0.000 0.930 257 D CB 0.805 41.515 40.800 -0.150 0.000 1.161 257 D HN 0.536 nan 8.370 nan 0.000 0.447 258 E N 0.152 120.288 120.200 -0.106 0.000 2.266 258 E HA 0.466 4.816 4.350 0.000 0.000 0.268 258 E C -0.665 175.898 176.600 -0.062 0.000 0.879 258 E CA -0.680 55.666 56.400 -0.089 0.000 0.762 258 E CB 2.088 31.754 29.700 -0.057 0.000 1.199 258 E HN 0.178 nan 8.360 nan 0.000 0.422 259 L N 2.772 123.967 121.223 -0.047 0.000 2.317 259 L HA 0.439 4.779 4.340 0.000 0.000 0.281 259 L C -0.291 176.699 176.870 0.199 0.000 1.024 259 L CA -0.617 54.253 54.840 0.051 0.000 0.810 259 L CB 1.354 43.414 42.059 0.002 0.000 1.240 259 L HN 0.560 nan 8.230 nan 0.000 0.427 260 Q N 3.158 123.081 119.800 0.204 0.000 2.379 260 Q HA 0.635 4.975 4.340 0.000 0.000 0.278 260 Q C -1.581 174.373 176.000 -0.076 0.000 1.068 260 Q CA -0.880 55.030 55.803 0.178 0.000 0.816 260 Q CB 2.989 31.841 28.738 0.190 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.870 122.928 121.223 -0.275 0.000 2.298 261 L HA 0.881 5.221 4.340 0.000 0.000 0.284 261 L C -1.378 175.350 176.870 -0.236 0.000 1.013 261 L CA -0.528 54.054 54.840 -0.430 0.000 0.824 261 L CB 1.271 42.830 42.059 -0.834 0.000 1.221 261 L HN 0.922 nan 8.230 nan 0.000 0.418 262 A N 6.337 128.982 122.820 -0.293 0.000 2.355 262 A HA 0.698 5.018 4.320 0.000 0.000 0.317 262 A C -0.772 176.665 177.584 -0.245 0.000 1.094 262 A CA -0.573 51.122 52.037 -0.570 0.000 0.764 262 A CB 1.056 19.606 19.000 -0.750 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.096 124.527 120.570 -0.232 0.000 2.307 263 I HA 0.271 4.441 4.170 0.000 0.000 0.287 263 I C -1.908 174.239 176.117 0.050 0.000 1.054 263 I CA -1.938 59.363 61.300 0.002 0.000 1.218 263 I CB 1.816 39.847 38.000 0.052 0.000 1.398 263 I HN 0.436 nan 8.210 nan 0.000 0.475 264 P HA 0.119 nan 4.420 nan 0.000 0.231 264 P C -0.606 176.608 177.300 -0.144 0.000 1.756 264 P CA 0.135 63.205 63.100 -0.049 0.000 0.990 264 P CB -0.106 31.592 31.700 -0.004 0.000 1.973 265 R N 0.750 121.188 120.500 -0.104 0.000 2.561 265 R HA 0.284 4.624 4.340 0.000 0.000 0.266 265 R C -0.434 175.837 176.300 -0.049 0.000 1.091 265 R CA -0.760 55.293 56.100 -0.078 0.000 0.927 265 R CB 1.760 32.034 30.300 -0.044 0.000 1.240 265 R HN 0.235 nan 8.270 nan 0.000 0.449 266 E N 2.105 122.278 120.200 -0.045 0.000 2.344 266 E HA 0.003 4.353 4.350 0.000 0.000 0.270 266 E C -0.044 176.557 176.600 0.002 0.000 1.021 266 E CA -0.088 56.302 56.400 -0.017 0.000 0.887 266 E CB 0.443 30.131 29.700 -0.020 0.000 0.997 266 E HN 0.391 nan 8.360 nan 0.000 0.429 267 N N 1.492 120.200 118.700 0.014 0.000 2.688 267 N HA -0.219 4.521 4.740 0.000 0.000 0.258 267 N C -1.154 174.365 175.510 0.015 0.000 1.016 267 N CA 0.554 53.613 53.050 0.014 0.000 0.747 267 N CB -0.576 37.918 38.487 0.010 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.359 124.191 122.820 0.020 0.000 2.498 268 A HA 0.135 4.455 4.320 0.000 0.000 0.239 268 A C 0.665 178.268 177.584 0.031 0.000 1.068 268 A CA 0.232 52.294 52.037 0.041 0.000 0.766 268 A CB 0.395 19.437 19.000 0.069 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.619 121.451 119.800 0.053 0.000 2.465 269 Q HA 0.426 4.766 4.340 0.000 0.000 0.237 269 Q C -0.192 175.824 176.000 0.026 0.000 1.051 269 Q CA 0.164 55.986 55.803 0.032 0.000 0.874 269 Q CB 0.465 29.226 28.738 0.037 0.000 1.207 269 Q HN 0.724 nan 8.270 nan 0.000 0.508 270 I N -2.345 118.199 120.570 -0.042 0.000 3.170 270 I HA 0.694 4.864 4.170 0.000 0.000 0.312 270 I C -0.116 175.936 176.117 -0.107 0.000 1.085 270 I CA -1.143 60.080 61.300 -0.129 0.000 0.999 270 I CB 2.138 39.987 38.000 -0.251 0.000 1.233 270 I HN 0.129 nan 8.210 nan 0.000 0.467 271 S N 1.327 116.949 115.700 -0.129 0.000 2.525 271 S HA 0.576 5.046 4.470 0.000 0.000 0.290 271 S C 0.004 174.552 174.600 -0.087 0.000 1.152 271 S CA -0.791 57.363 58.200 -0.077 0.000 1.072 271 S CB 0.924 64.095 63.200 -0.048 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.227 124.416 121.223 -0.057 0.000 2.928 272 L HA 0.359 4.699 4.340 0.000 0.000 0.246 272 L C -0.352 176.521 176.870 0.006 0.000 1.239 272 L CA -0.260 54.548 54.840 -0.053 0.000 1.035 272 L CB 0.006 42.023 42.059 -0.070 0.000 1.360 272 L HN 0.523 nan 8.230 nan 0.000 0.529 273 D N 0.716 121.133 120.400 0.028 0.000 2.308 273 D HA 0.110 4.750 4.640 0.000 0.000 0.251 273 D C 1.241 177.615 176.300 0.123 0.000 1.127 273 D CA 0.107 54.146 54.000 0.065 0.000 0.876 273 D CB 2.277 43.113 40.800 0.060 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.731 110.616 108.800 0.141 0.000 2.586 274 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 274 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 274 G C 0.822 175.872 174.900 0.252 0.000 1.128 274 G CA 0.279 45.505 45.100 0.210 0.000 0.774 274 G HN 0.498 nan 8.290 nan 0.000 0.543 275 D N -0.799 119.726 120.400 0.208 0.000 2.369 275 D HA 0.090 4.730 4.640 0.000 0.000 0.211 275 D C 1.457 177.958 176.300 0.335 0.000 1.077 275 D CA -0.080 54.045 54.000 0.207 0.000 0.842 275 D CB 0.388 41.258 40.800 0.117 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.571 119.543 119.914 0.332 0.000 3.480 276 V HA 0.186 4.306 4.120 0.000 0.000 0.263 276 V C -0.231 175.941 176.094 0.131 0.000 1.442 276 V CA 0.764 63.216 62.300 0.253 0.000 1.053 276 V CB 0.967 32.864 31.823 0.124 0.000 0.846 276 V HN 0.122 nan 8.190 nan 0.000 0.440 277 T N 3.013 117.676 114.554 0.182 0.000 2.963 277 T HA 0.604 4.954 4.350 0.000 0.000 0.328 277 T C -0.970 173.934 174.700 0.339 0.000 1.048 277 T CA -0.182 61.947 62.100 0.048 0.000 1.033 277 T CB 0.444 69.304 68.868 -0.014 0.000 1.010 277 T HN 0.326 nan 8.240 nan 0.000 0.469 278 F N 1.123 121.240 119.950 0.278 0.000 2.664 278 F HA 0.932 5.459 4.527 0.000 0.000 0.317 278 F C -1.728 174.075 175.800 0.006 0.000 1.108 278 F CA -2.010 56.119 58.000 0.215 0.000 0.957 278 F CB 1.401 40.518 39.000 0.194 0.000 1.365 278 F HN 0.325 nan 8.300 nan 0.000 0.475 279 F N 0.641 120.381 119.950 -0.351 0.000 2.588 279 F HA 0.830 5.357 4.527 0.000 0.000 0.314 279 F C -0.757 174.629 175.800 -0.690 0.000 1.134 279 F CA -1.082 56.509 58.000 -0.681 0.000 0.961 279 F CB 1.841 40.104 39.000 -1.227 0.000 1.239 279 F HN 1.004 nan 8.300 nan 0.000 0.448 280 G N 2.369 110.429 108.800 -1.232 0.000 2.623 280 G HA2 0.830 4.790 3.960 0.000 0.000 0.290 280 G HA3 0.830 4.790 3.960 0.000 0.000 0.290 280 G C -2.416 171.781 174.900 -1.172 0.000 1.437 280 G CA -0.351 44.004 45.100 -1.242 0.000 0.798 280 G HN 1.181 nan 8.290 nan 0.000 0.488 281 A N -0.530 121.961 122.820 -0.548 0.000 2.475 281 A HA 0.837 5.157 4.320 0.000 0.000 0.301 281 A C -1.696 175.985 177.584 0.162 0.000 1.059 281 A CA -0.617 51.322 52.037 -0.163 0.000 0.710 281 A CB 2.083 20.936 19.000 -0.245 0.000 1.288 281 A HN 1.795 nan 8.150 nan 0.000 0.408 282 L N 0.944 122.392 121.223 0.376 0.000 2.385 282 L HA 0.651 4.991 4.340 0.000 0.000 0.273 282 L C -0.308 176.751 176.870 0.315 0.000 0.990 282 L CA -0.365 54.693 54.840 0.362 0.000 0.821 282 L CB 1.770 44.079 42.059 0.417 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.194 125.664 120.400 0.118 0.000 2.276 283 K HA 0.501 4.821 4.320 0.000 0.000 0.285 283 K C -0.995 175.507 176.600 -0.163 0.000 1.062 283 K CA -0.481 55.619 56.287 -0.311 0.000 0.918 283 K CB 0.569 32.798 32.500 -0.451 0.000 1.055 283 K HN 0.748 nan 8.250 nan 0.000 0.477 284 L N 5.137 126.266 121.223 -0.155 0.000 2.436 284 L HA 0.222 4.562 4.340 0.000 0.000 0.265 284 L C 0.631 177.461 176.870 -0.065 0.000 1.168 284 L CA -0.654 54.158 54.840 -0.048 0.000 0.815 284 L CB 0.450 42.522 42.059 0.021 0.000 1.109 284 L HN 0.594 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.202 121.223 -0.035 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502