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_R 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 0.001 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 3.551 118.108 114.554 0.004 0.000 2.893 143 T HA 0.492 4.842 4.350 0.000 0.000 0.291 143 T C -0.693 174.013 174.700 0.010 0.000 1.028 143 T CA -0.528 61.577 62.100 0.010 0.000 0.995 143 T CB 2.402 71.280 68.868 0.018 0.000 1.051 143 T HN 0.683 nan 8.240 nan 0.000 0.470 144 Q N 2.383 122.194 119.800 0.018 0.000 2.421 144 Q HA 0.232 4.572 4.340 0.000 0.000 0.242 144 Q C -0.694 175.339 176.000 0.055 0.000 1.024 144 Q CA -0.679 55.137 55.803 0.022 0.000 0.891 144 Q CB 0.624 29.376 28.738 0.025 0.000 1.222 144 Q HN 0.516 nan 8.270 nan 0.000 0.483 145 D N 1.698 122.128 120.400 0.050 0.000 2.357 145 D HA 0.255 4.895 4.640 0.000 0.000 0.242 145 D C -0.103 176.270 176.300 0.123 0.000 1.153 145 D CA 0.043 54.094 54.000 0.086 0.000 0.918 145 D CB 0.817 41.663 40.800 0.077 0.000 1.181 145 D HN 0.611 nan 8.370 nan 0.000 0.435 146 C N -0.153 119.225 119.300 0.130 0.000 3.289 146 C HA 0.746 5.206 4.460 0.000 0.000 0.354 146 C C -1.237 173.697 174.990 -0.093 0.000 1.201 146 C CA -1.174 57.909 59.018 0.107 0.000 1.199 146 C CB 0.026 27.897 27.740 0.219 0.000 1.511 146 C HN 0.682 nan 8.230 nan 0.000 0.506 147 L N 1.417 122.482 121.223 -0.264 0.000 2.422 147 L HA 0.804 5.144 4.340 0.000 0.000 0.264 147 L C -0.939 175.555 176.870 -0.627 0.000 0.984 147 L CA -0.063 54.452 54.840 -0.541 0.000 0.819 147 L CB 2.001 43.848 42.059 -0.355 0.000 1.330 147 L HN 1.038 nan 8.230 nan 0.000 0.410 148 Q N 3.772 123.090 119.800 -0.803 0.000 2.372 148 Q HA 0.700 5.040 4.340 0.000 0.000 0.273 148 Q C -2.109 173.686 176.000 -0.341 0.000 1.078 148 Q CA -0.716 54.793 55.803 -0.489 0.000 0.806 148 Q CB 2.415 31.001 28.738 -0.253 0.000 1.332 148 Q HN 0.724 nan 8.270 nan 0.000 0.435 149 L N 4.321 125.368 121.223 -0.293 0.000 2.354 149 L HA 0.704 5.044 4.340 0.000 0.000 0.264 149 L C -0.464 176.441 176.870 0.059 0.000 1.008 149 L CA -1.057 53.683 54.840 -0.167 0.000 0.819 149 L CB 2.030 43.838 42.059 -0.418 0.000 1.339 149 L HN 0.674 nan 8.230 nan 0.000 0.420 150 I N -0.882 119.874 120.570 0.309 0.000 2.828 150 I HA 0.819 4.989 4.170 0.000 0.000 0.302 150 I C 0.013 176.469 176.117 0.565 0.000 1.101 150 I CA -1.007 60.573 61.300 0.467 0.000 1.031 150 I CB 2.072 40.254 38.000 0.302 0.000 1.231 150 I HN 0.625 nan 8.210 nan 0.000 0.427 151 A N 2.538 125.635 122.820 0.462 0.000 2.540 151 A HA 0.095 4.415 4.320 0.000 0.000 0.239 151 A C -0.259 177.383 177.584 0.095 0.000 1.061 151 A CA 0.301 52.416 52.037 0.131 0.000 0.758 151 A CB -0.141 18.856 19.000 -0.006 0.000 0.991 151 A HN 0.808 nan 8.150 nan 0.000 0.502 152 D N 1.694 122.103 120.400 0.016 0.000 2.467 152 D HA 0.292 4.932 4.640 0.000 0.000 0.220 152 D C 1.208 177.501 176.300 -0.012 0.000 1.103 152 D CA 0.336 54.350 54.000 0.024 0.000 0.886 152 D CB 0.311 41.127 40.800 0.026 0.000 1.025 152 D HN 0.381 nan 8.370 nan 0.000 0.514 153 S N 2.631 118.333 115.700 0.003 0.000 2.537 153 S HA -0.114 4.356 4.470 0.000 0.000 0.240 153 S C 1.116 175.712 174.600 -0.007 0.000 0.981 153 S CA 0.385 58.581 58.200 -0.007 0.000 0.948 153 S CB 0.008 63.212 63.200 0.007 0.000 0.759 153 S HN 0.465 nan 8.310 nan 0.000 0.531 154 E N 1.066 121.265 120.200 -0.002 0.000 2.479 154 E HA 0.188 4.538 4.350 0.000 0.000 0.193 154 E C -0.141 176.454 176.600 -0.009 0.000 1.049 154 E CA 0.256 56.656 56.400 -0.001 0.000 0.870 154 E CB 0.430 30.134 29.700 0.008 0.000 0.944 154 E HN 0.439 nan 8.360 nan 0.000 0.492 155 T N 2.172 116.714 114.554 -0.020 0.000 2.907 155 T HA 0.399 4.750 4.350 0.000 0.000 0.292 155 T C -2.583 172.093 174.700 -0.041 0.000 1.043 155 T CA -1.347 60.736 62.100 -0.028 0.000 1.003 155 T CB 2.665 71.514 68.868 -0.032 0.000 1.084 155 T HN -0.066 nan 8.240 nan 0.000 0.483 156 P HA 0.268 nan 4.420 nan 0.000 0.281 156 P C -0.174 177.095 177.300 -0.051 0.000 1.249 156 P CA -0.469 62.608 63.100 -0.038 0.000 0.810 156 P CB 0.286 31.972 31.700 -0.024 0.000 1.008 157 T N -0.331 114.191 114.554 -0.055 0.000 2.946 157 T HA 0.194 4.545 4.350 0.000 0.000 0.311 157 T C 0.698 175.385 174.700 -0.021 0.000 1.063 157 T CA -0.356 61.708 62.100 -0.059 0.000 1.139 157 T CB -0.267 68.569 68.868 -0.052 0.000 0.994 157 T HN 0.210 nan 8.240 nan 0.000 0.547 158 I N 2.913 123.483 120.570 0.000 0.000 2.371 158 I HA 0.164 4.334 4.170 0.000 0.000 0.290 158 I C 0.540 176.724 176.117 0.112 0.000 1.028 158 I CA -0.638 60.683 61.300 0.035 0.000 1.345 158 I CB 0.870 38.880 38.000 0.017 0.000 1.407 158 I HN 0.528 nan 8.210 nan 0.000 0.501 159 Q N 6.911 126.759 119.800 0.079 0.000 2.290 159 Q HA 0.384 4.724 4.340 0.000 0.000 0.259 159 Q C -0.589 175.480 176.000 0.114 0.000 0.941 159 Q CA -0.370 55.498 55.803 0.109 0.000 0.912 159 Q CB 2.141 30.915 28.738 0.060 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.874 121.393 120.400 0.199 0.000 3.309 160 K HA 0.281 4.601 4.320 0.000 0.000 0.187 160 K C -0.299 176.425 176.600 0.207 0.000 1.085 160 K CA -0.271 56.118 56.287 0.171 0.000 0.867 160 K CB 1.042 33.630 32.500 0.147 0.000 0.846 160 K HN 0.930 nan 8.250 nan 0.000 0.522 161 G N 1.010 109.889 108.800 0.132 0.000 3.106 161 G HA2 -0.287 3.674 3.960 0.000 0.000 0.352 161 G HA3 -0.287 3.674 3.960 0.000 0.000 0.352 161 G C 0.381 175.324 174.900 0.072 0.000 0.563 161 G CA 0.393 45.544 45.100 0.086 0.000 0.945 161 G HN 0.371 nan 8.290 nan 0.000 0.470 162 S N 0.232 115.911 115.700 -0.035 0.000 1.811 162 S HA -0.264 4.206 4.470 0.000 0.000 0.234 162 S C 0.805 175.217 174.600 -0.313 0.000 0.947 162 S CA 2.091 60.156 58.200 -0.225 0.000 1.485 162 S CB -1.251 61.724 63.200 -0.375 0.000 1.892 162 S HN 1.365 nan 8.310 nan 0.000 0.542 163 Y N 1.030 121.355 120.300 0.042 0.000 2.528 163 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 163 Y C 0.524 176.434 175.900 0.016 0.000 1.093 163 Y CA -0.615 57.475 58.100 -0.017 0.000 1.134 163 Y CB 1.712 40.159 38.460 -0.021 0.000 1.253 163 Y HN -0.002 nan 8.280 nan 0.000 0.478 164 T N 2.929 117.515 114.554 0.053 0.000 2.841 164 T HA 0.504 4.854 4.350 0.000 0.000 0.285 164 T C -1.295 173.311 174.700 -0.157 0.000 0.991 164 T CA -0.683 61.443 62.100 0.043 0.000 0.966 164 T CB 0.294 69.167 68.868 0.008 0.000 0.962 164 T HN 0.208 nan 8.240 nan 0.000 0.438 165 F N 1.563 121.484 119.950 -0.048 0.000 2.450 165 F HA 0.566 5.093 4.527 0.000 0.000 0.332 165 F C 0.296 175.941 175.800 -0.258 0.000 1.093 165 F CA -1.158 56.768 58.000 -0.123 0.000 1.003 165 F CB 1.226 40.169 39.000 -0.096 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.668 124.391 119.914 -0.320 0.000 2.583 166 V HA 0.240 4.360 4.120 0.000 0.000 0.287 166 V C -1.996 173.580 176.094 -0.863 0.000 1.051 166 V CA -1.606 60.277 62.300 -0.695 0.000 1.010 166 V CB 0.922 32.019 31.823 -1.209 0.000 0.988 166 V HN 0.487 nan 8.190 nan 0.000 0.478 167 P HA 0.133 nan 4.420 nan 0.000 0.279 167 P C -0.875 176.215 177.300 -0.350 0.000 1.318 167 P CA -0.341 62.548 63.100 -0.352 0.000 0.819 167 P CB 0.216 31.807 31.700 -0.181 0.000 0.927 168 W N 4.060 125.385 121.300 0.041 0.000 2.237 168 W HA 0.451 5.111 4.660 0.000 0.000 0.335 168 W C 0.145 176.685 176.519 0.035 0.000 1.230 168 W CA -0.789 56.585 57.345 0.048 0.000 1.253 168 W CB 0.795 30.299 29.460 0.074 0.000 1.129 168 W HN 0.207 nan 8.180 nan 0.000 0.590 169 L N 3.684 125.124 121.223 0.361 0.000 2.410 169 L HA 0.472 4.812 4.340 0.000 0.000 0.270 169 L C -0.997 175.973 176.870 0.167 0.000 0.983 169 L CA -1.086 53.874 54.840 0.200 0.000 0.822 169 L CB 1.361 43.513 42.059 0.156 0.000 1.285 169 L HN 0.360 nan 8.230 nan 0.000 0.409 170 L N 3.325 124.606 121.223 0.097 0.000 2.562 170 L HA 0.197 4.537 4.340 0.000 0.000 0.271 170 L C 1.202 178.109 176.870 0.062 0.000 1.167 170 L CA 1.011 55.875 54.840 0.041 0.000 0.917 170 L CB 0.978 43.047 42.059 0.016 0.000 1.187 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.172 120.900 115.700 0.046 0.000 2.356 171 S HA 0.192 4.662 4.470 0.000 0.000 0.219 171 S C 0.050 174.791 174.600 0.235 0.000 1.036 171 S CA 0.729 59.010 58.200 0.134 0.000 0.965 171 S CB -0.052 63.240 63.200 0.154 0.000 0.864 171 S HN 0.683 nan 8.310 nan 0.000 0.471 172 F N -0.215 119.739 119.950 0.008 0.000 2.725 172 F HA 0.600 5.127 4.527 0.000 0.000 0.311 172 F C -1.397 174.402 175.800 -0.002 0.000 1.121 172 F CA -1.200 56.803 58.000 0.006 0.000 0.978 172 F CB 0.876 39.881 39.000 0.008 0.000 1.274 172 F HN -0.062 nan 8.300 nan 0.000 0.440 173 K N 3.923 124.358 120.400 0.057 0.000 2.507 173 K HA 0.576 4.896 4.320 0.000 0.000 0.252 173 K C -1.692 175.003 176.600 0.157 0.000 0.943 173 K CA -0.756 55.498 56.287 -0.054 0.000 0.808 173 K CB 1.918 34.390 32.500 -0.047 0.000 1.142 173 K HN 1.017 nan 8.250 nan 0.000 0.426 174 R N 3.080 123.686 120.500 0.177 0.000 2.534 174 R HA 0.509 4.849 4.340 0.000 0.000 0.301 174 R C -0.349 176.019 176.300 0.112 0.000 0.961 174 R CA 0.478 56.701 56.100 0.205 0.000 0.871 174 R CB 1.497 31.988 30.300 0.320 0.000 1.170 174 R HN 0.955 nan 8.270 nan 0.000 0.446 175 G N 1.434 110.283 108.800 0.082 0.000 2.660 175 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 175 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 175 G C 0.053 174.980 174.900 0.044 0.000 1.345 175 G CA 0.013 45.148 45.100 0.059 0.000 0.877 175 G HN 0.758 nan 8.290 nan 0.000 0.549 176 S N -1.656 114.068 115.700 0.040 0.000 2.666 176 S HA 0.594 5.065 4.470 0.000 0.000 0.239 176 S C 2.010 176.633 174.600 0.039 0.000 1.031 176 S CA 1.096 59.315 58.200 0.031 0.000 1.015 176 S CB 0.878 64.094 63.200 0.026 0.000 0.981 176 S HN 2.117 nan 8.310 nan 0.000 0.547 177 A N 1.508 124.367 122.820 0.066 0.000 2.014 177 A HA 0.478 4.798 4.320 0.000 0.000 0.218 177 A C 0.729 178.368 177.584 0.092 0.000 1.163 177 A CA 0.565 52.669 52.037 0.112 0.000 0.652 177 A CB -0.248 18.863 19.000 0.185 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.903 120.347 121.223 0.044 0.000 2.354 178 L HA 0.625 4.965 4.340 0.000 0.000 0.269 178 L C -0.465 176.363 176.870 -0.070 0.000 1.005 178 L CA -0.522 54.293 54.840 -0.043 0.000 0.819 178 L CB 2.158 44.175 42.059 -0.070 0.000 1.311 178 L HN 0.199 nan 8.230 nan 0.000 0.423 179 E N 0.652 120.793 120.200 -0.099 0.000 2.408 179 E HA 0.273 4.624 4.350 0.000 0.000 0.275 179 E C -1.604 174.934 176.600 -0.104 0.000 0.935 179 E CA -0.771 55.578 56.400 -0.085 0.000 0.775 179 E CB 2.945 32.611 29.700 -0.056 0.000 1.277 179 E HN 0.459 nan 8.360 nan 0.000 0.455 180 E N 2.264 122.415 120.200 -0.081 0.000 2.197 180 E HA 0.231 4.581 4.350 0.000 0.000 0.281 180 E C -1.261 175.318 176.600 -0.035 0.000 0.995 180 E CA -0.316 56.044 56.400 -0.067 0.000 0.808 180 E CB 1.162 30.835 29.700 -0.045 0.000 1.093 180 E HN 0.279 nan 8.360 nan 0.000 0.394 181 K N 4.369 124.754 120.400 -0.024 0.000 2.637 181 K HA 0.100 4.420 4.320 0.000 0.000 0.248 181 K C -1.068 175.532 176.600 -0.000 0.000 0.971 181 K CA -0.272 56.005 56.287 -0.016 0.000 0.858 181 K CB 0.736 33.218 32.500 -0.031 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.229 123.432 120.200 0.006 0.000 2.210 182 E HA -0.351 3.999 4.350 0.000 0.000 0.201 182 E C -0.462 176.157 176.600 0.032 0.000 1.339 182 E CA 0.713 57.116 56.400 0.005 0.000 0.699 182 E CB -1.116 28.572 29.700 -0.020 0.000 1.126 182 E HN 0.906 nan 8.360 nan 0.000 0.355 183 N N -0.659 118.093 118.700 0.086 0.000 2.741 183 N HA -0.211 4.529 4.740 0.000 0.000 0.251 183 N C -0.712 174.958 175.510 0.267 0.000 1.112 183 N CA 1.785 54.955 53.050 0.200 0.000 0.750 183 N CB -0.167 38.406 38.487 0.143 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.061 120.545 120.400 0.140 0.000 2.444 184 K HA 0.568 4.888 4.320 0.000 0.000 0.252 184 K C -0.283 176.321 176.600 0.007 0.000 0.993 184 K CA -0.686 55.675 56.287 0.123 0.000 0.847 184 K CB 1.691 34.233 32.500 0.069 0.000 1.340 184 K HN -0.007 nan 8.250 nan 0.000 0.446 185 I N 2.632 123.169 120.570 -0.055 0.000 2.315 185 I HA 0.175 4.345 4.170 0.000 0.000 0.291 185 I C -0.771 175.246 176.117 -0.165 0.000 1.006 185 I CA -0.830 60.352 61.300 -0.197 0.000 1.265 185 I CB 0.925 38.685 38.000 -0.400 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.607 129.739 121.223 -0.151 0.000 2.282 186 L HA 0.459 4.799 4.340 0.000 0.000 0.288 186 L C -0.397 176.374 176.870 -0.165 0.000 1.033 186 L CA -0.264 54.495 54.840 -0.136 0.000 0.807 186 L CB 1.529 43.533 42.059 -0.092 0.000 1.209 186 L HN 0.261 nan 8.230 nan 0.000 0.423 187 V N 6.268 126.067 119.914 -0.191 0.000 2.530 187 V HA 0.347 4.467 4.120 0.000 0.000 0.282 187 V C 0.742 176.777 176.094 -0.099 0.000 1.048 187 V CA -0.418 61.760 62.300 -0.204 0.000 0.997 187 V CB 1.032 32.683 31.823 -0.286 0.000 0.987 187 V HN 0.774 nan 8.190 nan 0.000 0.477 188 K N 2.737 123.115 120.400 -0.036 0.000 2.402 188 K HA 0.377 4.697 4.320 0.000 0.000 0.204 188 K C -0.013 176.604 176.600 0.028 0.000 1.056 188 K CA 0.093 56.375 56.287 -0.008 0.000 1.069 188 K CB 1.220 33.718 32.500 -0.003 0.000 0.888 188 K HN 0.697 nan 8.250 nan 0.000 0.546 189 E N 0.962 121.209 120.200 0.079 0.000 2.287 189 E HA 0.176 4.526 4.350 0.000 0.000 0.274 189 E C -1.239 175.454 176.600 0.154 0.000 0.896 189 E CA -0.241 56.218 56.400 0.099 0.000 0.788 189 E CB 1.898 31.659 29.700 0.102 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.575 116.178 114.554 0.081 0.000 2.946 190 T HA 0.456 4.806 4.350 0.000 0.000 0.311 190 T C 0.332 175.074 174.700 0.070 0.000 1.063 190 T CA 0.496 62.642 62.100 0.076 0.000 1.139 190 T CB 0.803 69.679 68.868 0.014 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.208 110.056 108.800 0.080 0.000 2.317 191 G HA2 0.374 4.334 3.960 0.000 0.000 0.293 191 G HA3 0.374 4.334 3.960 0.000 0.000 0.293 191 G C -2.231 172.572 174.900 -0.162 0.000 1.287 191 G CA -0.983 44.045 45.100 -0.119 0.000 0.850 191 G HN 0.482 nan 8.290 nan 0.000 0.515 192 Y N -0.131 120.114 120.300 -0.093 0.000 2.326 192 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 192 Y C -0.108 175.702 175.900 -0.151 0.000 1.023 192 Y CA -0.256 57.855 58.100 0.018 0.000 1.143 192 Y CB 1.273 39.745 38.460 0.020 0.000 1.183 192 Y HN 0.364 nan 8.280 nan 0.000 0.485 193 F N 2.780 122.881 119.950 0.251 0.000 2.561 193 F HA 0.423 4.950 4.527 0.000 0.000 0.321 193 F C -0.854 175.114 175.800 0.280 0.000 1.065 193 F CA -1.494 56.634 58.000 0.213 0.000 0.934 193 F CB 1.321 40.388 39.000 0.111 0.000 1.215 193 F HN 0.256 nan 8.300 nan 0.000 0.471 194 F N 4.104 124.246 119.950 0.320 0.000 2.332 194 F HA 0.663 5.190 4.527 0.000 0.000 0.368 194 F C -0.868 175.099 175.800 0.277 0.000 1.110 194 F CA -1.014 57.136 58.000 0.250 0.000 1.087 194 F CB 0.180 39.292 39.000 0.187 0.000 1.235 194 F HN 0.235 nan 8.300 nan 0.000 0.470 195 I N 7.503 127.901 120.570 -0.287 0.000 2.460 195 I HA 0.390 4.560 4.170 0.000 0.000 0.298 195 I C -1.103 174.725 176.117 -0.482 0.000 0.989 195 I CA -1.070 60.071 61.300 -0.266 0.000 1.173 195 I CB 1.463 39.466 38.000 0.006 0.000 1.338 195 I HN 0.593 nan 8.210 nan 0.000 0.456 196 Y N 2.636 122.714 120.300 -0.369 0.000 2.571 196 Y HA 0.911 5.461 4.550 0.000 0.000 0.341 196 Y C -0.559 175.272 175.900 -0.115 0.000 1.076 196 Y CA -1.192 56.679 58.100 -0.382 0.000 1.029 196 Y CB 1.770 40.058 38.460 -0.286 0.000 1.308 196 Y HN 0.638 nan 8.280 nan 0.000 0.461 197 G N 1.745 110.432 108.800 -0.188 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 -2.580 172.129 174.900 -0.318 0.000 1.441 197 G CA -0.960 44.043 45.100 -0.162 0.000 0.964 197 G HN 0.895 nan 8.290 nan 0.000 0.540 198 Q N 0.680 120.162 119.800 -0.530 0.000 2.359 198 Q HA 0.727 5.067 4.340 0.000 0.000 0.274 198 Q C -1.787 173.923 176.000 -0.483 0.000 1.074 198 Q CA -0.721 54.813 55.803 -0.449 0.000 0.810 198 Q CB 2.924 31.352 28.738 -0.517 0.000 1.342 198 Q HN 0.494 nan 8.270 nan 0.000 0.427 199 V N 3.330 123.066 119.914 -0.297 0.000 2.789 199 V HA 0.460 4.580 4.120 0.000 0.000 0.311 199 V C -1.198 174.679 176.094 -0.362 0.000 1.073 199 V CA -0.915 61.136 62.300 -0.414 0.000 0.921 199 V CB 1.862 33.291 31.823 -0.655 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.838 125.845 121.223 -0.360 0.000 2.262 200 L HA 0.577 4.917 4.340 0.000 0.000 0.288 200 L C -1.085 175.600 176.870 -0.308 0.000 1.035 200 L CA -0.069 54.650 54.840 -0.201 0.000 0.820 200 L CB 0.354 42.368 42.059 -0.074 0.000 1.204 200 L HN 0.541 nan 8.230 nan 0.000 0.424 201 Y N 2.527 122.833 120.300 0.010 0.000 2.308 201 Y HA 0.433 4.983 4.550 0.000 0.000 0.329 201 Y C 1.349 177.248 175.900 -0.001 0.000 1.111 201 Y CA -0.009 58.089 58.100 -0.002 0.000 1.179 201 Y CB 1.528 39.984 38.460 -0.006 0.000 1.201 201 Y HN 0.673 nan 8.280 nan 0.000 0.483 202 T N -2.392 112.238 114.554 0.126 0.000 3.288 202 T HA 0.126 4.476 4.350 0.000 0.000 0.293 202 T C -0.375 174.368 174.700 0.073 0.000 1.008 202 T CA -0.550 61.595 62.100 0.076 0.000 0.929 202 T CB -0.151 68.738 68.868 0.035 0.000 1.152 202 T HN 0.514 nan 8.240 nan 0.000 0.517 203 D N 1.274 121.736 120.400 0.103 0.000 2.255 203 D HA 0.308 4.948 4.640 0.000 0.000 0.249 203 D C 0.722 177.047 176.300 0.041 0.000 1.078 203 D CA -0.375 53.666 54.000 0.069 0.000 0.896 203 D CB 2.002 42.850 40.800 0.081 0.000 1.194 203 D HN 0.039 nan 8.370 nan 0.000 0.429 204 K N 0.650 121.069 120.400 0.033 0.000 2.365 204 K HA 0.048 4.368 4.320 0.000 0.000 0.197 204 K C 0.330 176.951 176.600 0.034 0.000 1.042 204 K CA 0.227 56.532 56.287 0.030 0.000 0.987 204 K CB -0.020 32.497 32.500 0.029 0.000 0.779 204 K HN 0.347 nan 8.250 nan 0.000 0.484 205 T N 1.082 115.654 114.554 0.029 0.000 2.939 205 T HA -0.131 4.219 4.350 0.000 0.000 0.312 205 T C 0.920 175.648 174.700 0.047 0.000 1.064 205 T CA 0.609 62.742 62.100 0.054 0.000 1.136 205 T CB 0.157 69.034 68.868 0.014 0.000 1.035 205 T HN 0.402 nan 8.240 nan 0.000 0.538 206 Y N 1.411 121.688 120.300 -0.040 0.000 2.298 206 Y HA 0.151 4.701 4.550 0.000 0.000 0.287 206 Y C 0.641 176.506 175.900 -0.058 0.000 1.164 206 Y CA 0.539 58.614 58.100 -0.041 0.000 1.229 206 Y CB 0.060 38.498 38.460 -0.036 0.000 0.977 206 Y HN 0.606 nan 8.280 nan 0.000 0.538 207 A N 1.420 123.702 122.820 -0.895 0.000 2.465 207 A HA 0.649 4.969 4.320 0.000 0.000 0.292 207 A C -0.932 176.314 177.584 -0.563 0.000 1.041 207 A CA -0.925 50.629 52.037 -0.806 0.000 0.718 207 A CB 1.046 19.352 19.000 -1.156 0.000 1.266 207 A HN 0.200 nan 8.150 nan 0.000 0.403 208 M N 0.960 120.254 119.600 -0.509 0.000 2.777 208 M HA 0.897 5.377 4.480 0.000 0.000 0.307 208 M C 0.498 176.316 176.300 -0.804 0.000 1.228 208 M CA -0.109 54.782 55.300 -0.683 0.000 0.871 208 M CB 1.663 33.737 32.600 -0.876 0.000 1.721 208 M HN 1.614 nan 8.290 nan 0.000 0.487 209 G N 0.159 108.389 108.800 -0.950 0.000 2.337 209 G HA2 0.453 4.413 3.960 0.000 0.000 0.298 209 G HA3 0.453 4.413 3.960 0.000 0.000 0.298 209 G C -2.008 172.847 174.900 -0.075 0.000 1.335 209 G CA -0.784 44.016 45.100 -0.499 0.000 0.875 209 G HN 1.091 nan 8.290 nan 0.000 0.579 210 H N -2.100 116.983 119.070 0.023 0.000 2.960 210 H HA 0.836 5.392 4.556 0.000 0.000 0.338 210 H C -0.953 174.357 175.328 -0.030 0.000 1.261 210 H CA -1.296 54.760 56.048 0.014 0.000 1.136 210 H CB 1.545 31.330 29.762 0.039 0.000 1.875 210 H HN 0.557 nan 8.280 nan 0.000 0.550 211 L N 1.407 122.671 121.223 0.068 0.000 2.362 211 L HA 0.480 4.820 4.340 0.000 0.000 0.275 211 L C -0.722 176.153 176.870 0.009 0.000 0.998 211 L CA -0.854 53.993 54.840 0.011 0.000 0.820 211 L CB 2.090 44.137 42.059 -0.020 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.219 123.818 120.570 0.049 0.000 2.307 212 I HA 0.254 4.424 4.170 0.000 0.000 0.287 212 I C -0.168 175.957 176.117 0.014 0.000 1.054 212 I CA -0.149 61.179 61.300 0.046 0.000 1.218 212 I CB 0.994 39.128 38.000 0.222 0.000 1.398 212 I HN 0.649 nan 8.210 nan 0.000 0.475 213 Q N 5.943 125.735 119.800 -0.013 0.000 2.248 213 Q HA 0.590 4.931 4.340 0.000 0.000 0.263 213 Q C -0.432 175.560 176.000 -0.012 0.000 1.007 213 Q CA -0.970 54.813 55.803 -0.033 0.000 0.877 213 Q CB 2.762 31.471 28.738 -0.049 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.203 121.678 120.500 -0.042 0.000 2.480 214 R HA 0.308 4.648 4.340 0.000 0.000 0.306 214 R C -1.167 175.107 176.300 -0.043 0.000 0.958 214 R CA -0.560 55.513 56.100 -0.045 0.000 0.861 214 R CB 0.897 31.158 30.300 -0.065 0.000 1.171 214 R HN 0.489 nan 8.270 nan 0.000 0.445 215 K N 4.437 124.811 120.400 -0.044 0.000 2.300 215 K HA 0.197 4.517 4.320 0.000 0.000 0.264 215 K C -0.601 175.966 176.600 -0.055 0.000 1.083 215 K CA -0.473 55.788 56.287 -0.043 0.000 0.958 215 K CB 1.397 33.873 32.500 -0.040 0.000 1.318 215 K HN 0.389 nan 8.250 nan 0.000 0.448 216 K N 1.184 121.557 120.400 -0.045 0.000 2.489 216 K HA -0.057 4.263 4.320 0.000 0.000 0.278 216 K C 1.026 177.590 176.600 -0.059 0.000 1.000 216 K CA -0.192 56.067 56.287 -0.046 0.000 1.012 216 K CB 1.007 33.502 32.500 -0.007 0.000 0.903 216 K HN 0.255 nan 8.250 nan 0.000 0.485 217 V N 3.666 123.517 119.914 -0.106 0.000 2.878 217 V HA -0.062 4.058 4.120 0.000 0.000 0.250 217 V C 0.094 176.183 176.094 -0.007 0.000 1.075 217 V CA 0.945 63.179 62.300 -0.110 0.000 1.096 217 V CB -0.177 31.516 31.823 -0.217 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.457 118.560 119.070 -0.089 0.000 2.504 218 H HA 0.621 5.177 4.556 0.000 0.000 0.322 218 H C -0.996 174.203 175.328 -0.215 0.000 1.055 218 H CA -0.767 55.175 56.048 -0.177 0.000 1.231 218 H CB 1.677 31.399 29.762 -0.068 0.000 1.417 218 H HN 0.172 nan 8.280 nan 0.000 0.472 219 V N 4.922 124.661 119.914 -0.291 0.000 2.638 219 V HA 0.306 4.426 4.120 0.000 0.000 0.306 219 V C -0.834 174.969 176.094 -0.484 0.000 1.052 219 V CA -0.821 61.341 62.300 -0.230 0.000 0.885 219 V CB 1.408 33.165 31.823 -0.111 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.911 121.868 119.950 0.011 0.000 2.508 220 F HA 0.782 5.309 4.527 0.000 0.000 0.325 220 F C 1.191 176.991 175.800 0.000 0.000 1.090 220 F CA 0.418 58.417 58.000 -0.001 0.000 0.945 220 F CB 1.826 40.823 39.000 -0.005 0.000 1.156 220 F HN 0.838 nan 8.300 nan 0.000 0.463 221 G N 2.324 111.225 108.800 0.169 0.000 2.684 221 G HA2 -0.398 3.562 3.960 0.000 0.000 0.332 221 G HA3 -0.398 3.562 3.960 0.000 0.000 0.332 221 G C 0.585 175.524 174.900 0.065 0.000 1.306 221 G CA 0.817 45.975 45.100 0.098 0.000 1.002 221 G HN 0.890 nan 8.290 nan 0.000 0.545 222 D N 1.656 122.091 120.400 0.058 0.000 2.352 222 D HA 0.161 4.801 4.640 0.000 0.000 0.236 222 D C 0.727 177.053 176.300 0.045 0.000 1.148 222 D CA 0.493 54.518 54.000 0.041 0.000 0.844 222 D CB -0.305 40.514 40.800 0.031 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.189 120.428 120.200 0.065 0.000 2.418 223 E HA 0.174 4.524 4.350 0.000 0.000 0.261 223 E C -0.093 176.530 176.600 0.039 0.000 1.070 223 E CA -0.196 56.243 56.400 0.065 0.000 0.931 223 E CB 1.075 30.839 29.700 0.107 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 1.979 123.221 121.223 0.031 0.000 2.289 224 L HA 0.066 4.406 4.340 0.000 0.000 0.285 224 L C 1.464 178.340 176.870 0.011 0.000 1.049 224 L CA -0.183 54.667 54.840 0.017 0.000 0.804 224 L CB 1.430 43.497 42.059 0.013 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.683 118.383 115.700 0.001 0.000 2.453 225 S HA -0.015 4.455 4.470 0.000 0.000 0.231 225 S C 0.318 174.910 174.600 -0.014 0.000 1.005 225 S CA 0.157 58.352 58.200 -0.008 0.000 0.949 225 S CB -0.058 63.132 63.200 -0.017 0.000 0.774 225 S HN 0.391 nan 8.310 nan 0.000 0.510 226 L N 2.246 123.462 121.223 -0.013 0.000 2.305 226 L HA 0.632 4.972 4.340 0.000 0.000 0.284 226 L C -1.140 175.716 176.870 -0.024 0.000 1.013 226 L CA -0.552 54.275 54.840 -0.021 0.000 0.819 226 L CB 1.761 43.807 42.059 -0.022 0.000 1.227 226 L HN 0.022 nan 8.230 nan 0.000 0.417 227 V N 3.460 123.352 119.914 -0.037 0.000 2.495 227 V HA 0.476 4.596 4.120 0.000 0.000 0.298 227 V C -0.027 176.022 176.094 -0.075 0.000 1.031 227 V CA -0.608 61.663 62.300 -0.050 0.000 0.871 227 V CB 2.106 33.897 31.823 -0.054 0.000 0.988 227 V HN 0.763 nan 8.190 nan 0.000 0.432 228 T N 6.276 120.782 114.554 -0.080 0.000 2.727 228 T HA 0.385 4.735 4.350 0.000 0.000 0.298 228 T C 1.211 175.796 174.700 -0.192 0.000 0.942 228 T CA -0.185 61.855 62.100 -0.101 0.000 0.997 228 T CB 0.728 69.558 68.868 -0.063 0.000 0.917 228 T HN 0.417 nan 8.240 nan 0.000 0.487 229 L N 2.336 123.377 121.223 -0.303 0.000 2.049 229 L HA 0.251 4.591 4.340 0.000 0.000 0.203 229 L C -0.109 176.163 176.870 -0.997 0.000 1.074 229 L CA 1.189 55.591 54.840 -0.729 0.000 0.749 229 L CB 0.013 41.533 42.059 -0.898 0.000 0.907 229 L HN 0.531 nan 8.230 nan 0.000 0.439 230 F N -1.036 118.907 119.950 -0.012 0.000 2.608 230 F HA 0.496 5.023 4.527 0.000 0.000 0.309 230 F C -0.253 175.515 175.800 -0.053 0.000 1.103 230 F CA -1.023 56.962 58.000 -0.025 0.000 0.954 230 F CB 1.466 40.449 39.000 -0.027 0.000 1.267 230 F HN -0.138 nan 8.300 nan 0.000 0.444 231 R N 0.941 121.502 120.500 0.102 0.000 2.574 231 R HA 0.812 5.152 4.340 0.000 0.000 0.288 231 R C -1.969 174.268 176.300 -0.105 0.000 1.004 231 R CA -0.522 55.556 56.100 -0.037 0.000 0.895 231 R CB 1.437 31.707 30.300 -0.049 0.000 1.191 231 R HN 0.796 nan 8.270 nan 0.000 0.444 232 c N 4.657 123.080 118.600 -0.296 0.000 2.358 232 c HA 0.790 5.360 4.570 0.000 0.000 0.342 232 c C -0.113 173.805 174.090 -0.287 0.000 1.234 232 c CA -0.515 55.634 56.329 -0.301 0.000 1.969 232 c CB 0.364 42.576 42.510 -0.497 0.000 2.346 232 c HN 0.914 nan 8.230 nan 0.000 0.525 233 I N 4.990 125.449 120.570 -0.186 0.000 2.680 233 I HA 0.406 4.577 4.170 0.000 0.000 0.291 233 I C -1.740 174.276 176.117 -0.168 0.000 1.244 233 I CA -0.144 61.029 61.300 -0.211 0.000 1.042 233 I CB 1.758 39.647 38.000 -0.186 0.000 1.277 233 I HN 0.572 nan 8.210 nan 0.000 0.423 234 Q N 5.621 125.288 119.800 -0.221 0.000 2.323 234 Q HA 0.437 4.777 4.340 0.000 0.000 0.271 234 Q C -1.256 174.629 176.000 -0.191 0.000 1.048 234 Q CA -0.860 54.850 55.803 -0.155 0.000 0.792 234 Q CB 2.636 31.322 28.738 -0.087 0.000 1.280 234 Q HN 0.613 nan 8.270 nan 0.000 0.441 235 N N 2.325 120.947 118.700 -0.130 0.000 2.513 235 N HA 0.269 5.009 4.740 0.000 0.000 0.268 235 N C -0.298 175.164 175.510 -0.081 0.000 1.180 235 N CA 0.255 53.232 53.050 -0.122 0.000 0.948 235 N CB 0.700 39.156 38.487 -0.052 0.000 1.083 235 N HN 0.393 nan 8.380 nan 0.000 0.455 236 M N 2.372 121.925 119.600 -0.078 0.000 2.578 236 M HA 0.507 4.987 4.480 0.000 0.000 0.321 236 M C -1.978 174.325 176.300 0.005 0.000 1.182 236 M CA -1.938 53.344 55.300 -0.031 0.000 0.965 236 M CB 1.081 33.658 32.600 -0.038 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.373 nan 4.420 nan 0.000 0.284 237 P C -0.442 176.874 177.300 0.026 0.000 1.292 237 P CA -0.250 62.864 63.100 0.023 0.000 0.800 237 P CB 1.358 33.071 31.700 0.021 0.000 1.188 238 E N -1.187 119.029 120.200 0.025 0.000 2.472 238 E HA 0.078 4.428 4.350 0.000 0.000 0.196 238 E C -0.170 176.442 176.600 0.021 0.000 1.033 238 E CA 0.416 56.831 56.400 0.025 0.000 0.886 238 E CB 0.259 29.972 29.700 0.022 0.000 0.944 238 E HN 0.516 nan 8.360 nan 0.000 0.492 239 T N -1.142 113.424 114.554 0.020 0.000 2.881 239 T HA 0.453 4.803 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 -0.832 61.280 62.100 0.019 0.000 0.976 239 T CB 1.184 70.062 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.588 121.824 121.223 0.021 0.000 3.664 240 L HA -0.095 4.245 4.340 0.000 0.000 0.560 240 L C -2.433 174.454 176.870 0.028 0.000 1.285 240 L CA -0.593 54.261 54.840 0.023 0.000 0.864 240 L CB -1.492 40.580 42.059 0.021 0.000 1.512 240 L HN 0.519 nan 8.230 nan 0.000 0.853 241 P HA 0.225 nan 4.420 nan 0.000 0.271 241 P C -0.433 176.897 177.300 0.050 0.000 1.226 241 P CA 0.160 63.285 63.100 0.041 0.000 0.765 241 P CB 0.582 32.309 31.700 0.044 0.000 0.835 242 N N 2.248 120.981 118.700 0.055 0.000 2.751 242 N HA 0.210 4.950 4.740 0.000 0.000 0.234 242 N C -1.337 174.216 175.510 0.073 0.000 1.403 242 N CA -0.471 52.615 53.050 0.060 0.000 0.747 242 N CB 0.244 38.758 38.487 0.045 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.502 119.266 118.700 0.107 0.000 2.354 243 N HA 0.361 5.101 4.740 0.000 0.000 0.287 243 N C -0.645 174.973 175.510 0.179 0.000 1.016 243 N CA -0.366 52.757 53.050 0.122 0.000 0.871 243 N CB 1.714 40.263 38.487 0.103 0.000 1.299 243 N HN 0.415 nan 8.380 nan 0.000 0.482 244 S N 0.308 116.093 115.700 0.142 0.000 2.672 244 S HA 0.595 5.065 4.470 0.000 0.000 0.276 244 S C -0.193 174.530 174.600 0.206 0.000 1.207 244 S CA -0.563 57.724 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 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.414 121.163 118.600 0.249 0.000 2.505 245 c HA 0.663 5.233 4.570 0.000 0.000 0.342 245 c C -1.458 172.825 174.090 0.321 0.000 1.121 245 c CA -0.573 55.927 56.329 0.285 0.000 1.306 245 c CB -0.041 42.692 42.510 0.371 0.000 1.897 245 c HN 0.913 nan 8.230 nan 0.000 0.446 246 Y N 3.712 124.089 120.300 0.129 0.000 2.429 246 Y HA 0.778 5.328 4.550 0.000 0.000 0.342 246 Y C -0.184 175.773 175.900 0.096 0.000 1.004 246 Y CA -0.105 58.068 58.100 0.123 0.000 1.075 246 Y CB 1.779 40.310 38.460 0.119 0.000 1.214 246 Y HN 0.626 nan 8.280 nan 0.000 0.455 247 S N 3.535 119.060 115.700 -0.291 0.000 2.535 247 S HA 0.903 5.373 4.470 0.000 0.000 0.272 247 S C -1.852 172.449 174.600 -0.498 0.000 1.149 247 S CA 0.032 58.120 58.200 -0.187 0.000 0.888 247 S CB 0.787 63.942 63.200 -0.075 0.000 1.110 247 S HN 1.306 nan 8.310 nan 0.000 0.463 248 A N 2.177 124.734 122.820 -0.437 0.000 2.604 248 A HA 0.982 5.302 4.320 0.000 0.000 0.295 248 A C -0.126 176.930 177.584 -0.879 0.000 1.067 248 A CA -0.127 51.491 52.037 -0.698 0.000 0.683 248 A CB 1.169 19.906 19.000 -0.438 0.000 1.281 248 A HN 1.609 nan 8.150 nan 0.000 0.407 249 G N -0.410 107.606 108.800 -1.306 0.000 2.606 249 G HA2 0.587 4.547 3.960 0.000 0.000 0.300 249 G HA3 0.587 4.547 3.960 0.000 0.000 0.300 249 G C -1.529 173.324 174.900 -0.078 0.000 1.360 249 G CA -0.592 44.079 45.100 -0.715 0.000 0.783 249 G HN 0.775 nan 8.290 nan 0.000 0.484 250 I N 0.659 121.435 120.570 0.345 0.000 2.460 250 I HA 0.670 4.840 4.170 0.000 0.000 0.298 250 I C 0.367 176.762 176.117 0.463 0.000 0.989 250 I CA -0.673 60.876 61.300 0.415 0.000 1.173 250 I CB 1.866 40.070 38.000 0.341 0.000 1.338 250 I HN 0.730 nan 8.210 nan 0.000 0.456 251 A N 4.808 127.886 122.820 0.430 0.000 2.572 251 A HA 0.685 5.005 4.320 0.000 0.000 0.295 251 A C -1.161 176.638 177.584 0.358 0.000 1.072 251 A CA -0.763 51.473 52.037 0.331 0.000 0.691 251 A CB 1.829 20.954 19.000 0.208 0.000 1.291 251 A HN 0.600 nan 8.150 nan 0.000 0.404 252 K N 1.450 121.999 120.400 0.249 0.000 2.248 252 K HA 0.682 5.003 4.320 0.000 0.000 0.281 252 K C -1.411 175.218 176.600 0.049 0.000 1.054 252 K CA 0.070 56.399 56.287 0.069 0.000 0.903 252 K CB 0.220 32.685 32.500 -0.057 0.000 1.077 252 K HN 0.560 nan 8.250 nan 0.000 0.474 253 L N 2.877 124.152 121.223 0.087 0.000 2.346 253 L HA 0.507 4.847 4.340 0.000 0.000 0.274 253 L C -0.326 176.540 176.870 -0.008 0.000 1.007 253 L CA -1.189 53.644 54.840 -0.012 0.000 0.818 253 L CB 2.024 43.960 42.059 -0.205 0.000 1.284 253 L HN 0.659 nan 8.230 nan 0.000 0.424 254 E N 1.237 121.394 120.200 -0.071 0.000 2.214 254 E HA 0.135 4.485 4.350 0.000 0.000 0.274 254 E C -0.636 175.893 176.600 -0.118 0.000 0.977 254 E CA -0.563 55.786 56.400 -0.085 0.000 0.827 254 E CB 1.396 31.018 29.700 -0.131 0.000 1.130 254 E HN 0.446 nan 8.360 nan 0.000 0.394 255 E N 2.211 122.359 120.200 -0.088 0.000 2.498 255 E HA 0.089 4.439 4.350 0.000 0.000 0.252 255 E C 0.235 176.750 176.600 -0.142 0.000 1.025 255 E CA 1.121 57.471 56.400 -0.082 0.000 0.938 255 E CB -0.300 29.377 29.700 -0.040 0.000 0.947 255 E HN 0.782 nan 8.360 nan 0.000 0.478 256 G N 4.279 113.000 108.800 -0.132 0.000 2.284 256 G HA2 -0.181 3.779 3.960 0.000 0.000 0.201 256 G HA3 -0.181 3.779 3.960 0.000 0.000 0.201 256 G C -0.126 174.689 174.900 -0.141 0.000 0.998 256 G CA -0.089 44.929 45.100 -0.136 0.000 0.651 256 G HN 0.608 nan 8.290 nan 0.000 0.489 257 D N 1.378 121.682 120.400 -0.159 0.000 2.357 257 D HA 0.521 5.161 4.640 0.000 0.000 0.242 257 D C 0.485 176.703 176.300 -0.136 0.000 1.153 257 D CA 0.468 54.382 54.000 -0.144 0.000 0.918 257 D CB 0.797 41.506 40.800 -0.152 0.000 1.181 257 D HN 0.540 nan 8.370 nan 0.000 0.435 258 E N 0.208 120.344 120.200 -0.106 0.000 2.266 258 E HA 0.467 4.817 4.350 0.000 0.000 0.268 258 E C -0.661 175.904 176.600 -0.060 0.000 0.879 258 E CA -0.680 55.667 56.400 -0.088 0.000 0.762 258 E CB 2.074 31.741 29.700 -0.056 0.000 1.199 258 E HN 0.181 nan 8.360 nan 0.000 0.422 259 L N 2.764 123.960 121.223 -0.045 0.000 2.325 259 L HA 0.439 4.779 4.340 0.000 0.000 0.278 259 L C -0.287 176.704 176.870 0.202 0.000 1.023 259 L CA -0.634 54.239 54.840 0.054 0.000 0.811 259 L CB 1.362 43.428 42.059 0.010 0.000 1.249 259 L HN 0.555 nan 8.230 nan 0.000 0.431 260 Q N 3.121 123.045 119.800 0.207 0.000 2.379 260 Q HA 0.630 4.970 4.340 0.000 0.000 0.278 260 Q C -1.562 174.395 176.000 -0.072 0.000 1.068 260 Q CA -0.875 55.040 55.803 0.187 0.000 0.816 260 Q CB 2.991 31.848 28.738 0.197 0.000 1.387 260 Q HN 0.598 nan 8.270 nan 0.000 0.413 261 L N 1.904 122.960 121.223 -0.278 0.000 2.280 261 L HA 0.876 5.216 4.340 0.000 0.000 0.287 261 L C -1.359 175.356 176.870 -0.259 0.000 1.023 261 L CA -0.514 54.058 54.840 -0.447 0.000 0.819 261 L CB 1.233 42.783 42.059 -0.847 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.335 128.966 122.820 -0.315 0.000 2.355 262 A HA 0.697 5.017 4.320 0.000 0.000 0.317 262 A C -0.784 176.643 177.584 -0.261 0.000 1.094 262 A CA -0.577 51.100 52.037 -0.600 0.000 0.764 262 A CB 1.078 19.607 19.000 -0.785 0.000 1.230 262 A HN 0.713 nan 8.150 nan 0.000 0.448 263 I N 4.080 124.504 120.570 -0.243 0.000 2.306 263 I HA 0.272 4.443 4.170 0.000 0.000 0.288 263 I C -1.902 174.249 176.117 0.057 0.000 1.036 263 I CA -1.938 59.362 61.300 -0.000 0.000 1.221 263 I CB 1.865 39.893 38.000 0.047 0.000 1.385 263 I HN 0.439 nan 8.210 nan 0.000 0.472 264 P HA 0.127 nan 4.420 nan 0.000 0.231 264 P C -0.608 176.611 177.300 -0.136 0.000 1.756 264 P CA 0.107 63.187 63.100 -0.034 0.000 0.990 264 P CB -0.086 31.618 31.700 0.005 0.000 1.973 265 R N 0.803 121.245 120.500 -0.095 0.000 2.561 265 R HA 0.278 4.618 4.340 0.000 0.000 0.266 265 R C -0.440 175.834 176.300 -0.044 0.000 1.091 265 R CA -0.746 55.311 56.100 -0.073 0.000 0.927 265 R CB 1.776 32.052 30.300 -0.040 0.000 1.240 265 R HN 0.243 nan 8.270 nan 0.000 0.449 266 E N 2.149 122.324 120.200 -0.041 0.000 2.344 266 E HA 0.004 4.354 4.350 0.000 0.000 0.270 266 E C -0.047 176.555 176.600 0.004 0.000 1.021 266 E CA -0.073 56.318 56.400 -0.014 0.000 0.887 266 E CB 0.439 30.128 29.700 -0.018 0.000 0.997 266 E HN 0.389 nan 8.360 nan 0.000 0.429 267 N N 1.559 120.269 118.700 0.016 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.152 174.367 175.510 0.016 0.000 1.016 267 N CA 0.545 53.604 53.050 0.015 0.000 0.747 267 N CB -0.566 37.928 38.487 0.011 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.383 124.216 122.820 0.021 0.000 2.483 268 A HA 0.140 4.460 4.320 0.000 0.000 0.238 268 A C 0.671 178.274 177.584 0.033 0.000 1.070 268 A CA 0.221 52.283 52.037 0.041 0.000 0.770 268 A CB 0.397 19.439 19.000 0.071 0.000 1.008 268 A HN 0.341 nan 8.150 nan 0.000 0.497 269 Q N 1.648 121.481 119.800 0.054 0.000 2.456 269 Q HA 0.418 4.758 4.340 0.000 0.000 0.234 269 Q C -0.182 175.837 176.000 0.031 0.000 1.061 269 Q CA 0.178 56.001 55.803 0.034 0.000 0.896 269 Q CB 0.393 29.154 28.738 0.039 0.000 1.233 269 Q HN 0.721 nan 8.270 nan 0.000 0.506 270 I N -2.387 118.161 120.570 -0.037 0.000 3.170 270 I HA 0.690 4.860 4.170 0.000 0.000 0.312 270 I C -0.093 175.963 176.117 -0.102 0.000 1.085 270 I CA -1.157 60.072 61.300 -0.120 0.000 0.999 270 I CB 2.114 39.966 38.000 -0.246 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.291 116.917 115.700 -0.123 0.000 2.525 271 S HA 0.577 5.047 4.470 0.000 0.000 0.290 271 S C -0.002 174.548 174.600 -0.084 0.000 1.152 271 S CA -0.786 57.370 58.200 -0.074 0.000 1.072 271 S CB 0.912 64.085 63.200 -0.045 0.000 1.027 271 S HN 0.620 nan 8.310 nan 0.000 0.500 272 L N 3.218 124.408 121.223 -0.054 0.000 2.928 272 L HA 0.362 4.702 4.340 0.000 0.000 0.246 272 L C -0.362 176.513 176.870 0.008 0.000 1.239 272 L CA -0.266 54.544 54.840 -0.050 0.000 1.035 272 L CB 0.029 42.048 42.059 -0.066 0.000 1.360 272 L HN 0.523 nan 8.230 nan 0.000 0.529 273 D N 0.713 121.131 120.400 0.031 0.000 2.308 273 D HA 0.113 4.753 4.640 0.000 0.000 0.251 273 D C 1.239 177.614 176.300 0.125 0.000 1.127 273 D CA 0.106 54.146 54.000 0.067 0.000 0.876 273 D CB 2.294 43.132 40.800 0.062 0.000 1.176 273 D HN 0.174 nan 8.370 nan 0.000 0.446 274 G N 1.732 110.618 108.800 0.144 0.000 2.586 274 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 274 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 274 G C 0.822 175.878 174.900 0.260 0.000 1.128 274 G CA 0.291 45.519 45.100 0.213 0.000 0.774 274 G HN 0.498 nan 8.290 nan 0.000 0.543 275 D N -0.784 119.744 120.400 0.214 0.000 2.369 275 D HA 0.095 4.735 4.640 0.000 0.000 0.211 275 D C 1.423 177.928 176.300 0.342 0.000 1.077 275 D CA -0.090 54.040 54.000 0.216 0.000 0.842 275 D CB 0.418 41.291 40.800 0.123 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.630 119.488 119.914 0.340 0.000 3.408 276 V HA 0.184 4.304 4.120 0.000 0.000 0.263 276 V C -0.248 175.913 176.094 0.112 0.000 1.503 276 V CA 0.748 63.199 62.300 0.252 0.000 1.046 276 V CB 0.994 32.891 31.823 0.124 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 3.012 117.662 114.554 0.161 0.000 2.963 277 T HA 0.604 4.954 4.350 0.000 0.000 0.328 277 T C -0.964 173.919 174.700 0.306 0.000 1.048 277 T CA -0.182 61.932 62.100 0.024 0.000 1.033 277 T CB 0.434 69.288 68.868 -0.024 0.000 1.010 277 T HN 0.326 nan 8.240 nan 0.000 0.469 278 F N 1.094 121.210 119.950 0.277 0.000 2.664 278 F HA 0.937 5.464 4.527 0.000 0.000 0.317 278 F C -1.691 174.108 175.800 -0.003 0.000 1.108 278 F CA -2.053 56.073 58.000 0.210 0.000 0.957 278 F CB 1.394 40.508 39.000 0.189 0.000 1.365 278 F HN 0.322 nan 8.300 nan 0.000 0.475 279 F N 0.597 120.325 119.950 -0.371 0.000 2.604 279 F HA 0.816 5.343 4.527 0.000 0.000 0.316 279 F C -0.784 174.599 175.800 -0.696 0.000 1.136 279 F CA -1.067 56.523 58.000 -0.684 0.000 0.989 279 F CB 1.802 40.075 39.000 -1.211 0.000 1.258 279 F HN 1.003 nan 8.300 nan 0.000 0.451 280 G N 2.403 110.468 108.800 -1.225 0.000 2.660 280 G HA2 0.841 4.801 3.960 0.000 0.000 0.290 280 G HA3 0.841 4.801 3.960 0.000 0.000 0.290 280 G C -2.395 171.798 174.900 -1.178 0.000 1.432 280 G CA -0.358 43.997 45.100 -1.242 0.000 0.807 280 G HN 1.180 nan 8.290 nan 0.000 0.485 281 A N -0.561 121.930 122.820 -0.548 0.000 2.475 281 A HA 0.848 5.168 4.320 0.000 0.000 0.301 281 A C -1.705 175.980 177.584 0.168 0.000 1.059 281 A CA -0.629 51.313 52.037 -0.158 0.000 0.710 281 A CB 2.099 20.960 19.000 -0.231 0.000 1.288 281 A HN 1.804 nan 8.150 nan 0.000 0.408 282 L N 0.847 122.297 121.223 0.378 0.000 2.410 282 L HA 0.645 4.985 4.340 0.000 0.000 0.270 282 L C -0.346 176.704 176.870 0.301 0.000 0.983 282 L CA -0.362 54.691 54.840 0.355 0.000 0.822 282 L CB 1.798 44.102 42.059 0.409 0.000 1.285 282 L HN 0.702 nan 8.230 nan 0.000 0.409 283 K N 5.174 125.637 120.400 0.105 0.000 2.276 283 K HA 0.503 4.823 4.320 0.000 0.000 0.285 283 K C -0.995 175.503 176.600 -0.170 0.000 1.062 283 K CA -0.470 55.624 56.287 -0.322 0.000 0.918 283 K CB 0.556 32.784 32.500 -0.453 0.000 1.055 283 K HN 0.751 nan 8.250 nan 0.000 0.477 284 L N 5.163 126.289 121.223 -0.162 0.000 2.436 284 L HA 0.223 4.563 4.340 0.000 0.000 0.265 284 L C 0.630 177.461 176.870 -0.065 0.000 1.168 284 L CA -0.663 54.147 54.840 -0.050 0.000 0.815 284 L CB 0.457 42.528 42.059 0.020 0.000 1.109 284 L HN 0.593 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.202 121.223 -0.034 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 -0.024 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502