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_a DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.513 118.070 114.554 0.003 0.000 2.907 143 T HA 0.496 4.845 4.350 -0.002 0.000 0.292 143 T C -0.722 173.984 174.700 0.010 0.000 1.043 143 T CA -0.534 61.572 62.100 0.009 0.000 1.003 143 T CB 2.408 71.287 68.868 0.017 0.000 1.084 143 T HN 0.685 nan 8.240 nan 0.000 0.483 144 Q N 2.335 122.145 119.800 0.018 0.000 2.390 144 Q HA 0.236 4.575 4.340 -0.002 0.000 0.249 144 Q C -0.731 175.303 176.000 0.056 0.000 0.996 144 Q CA -0.690 55.126 55.803 0.022 0.000 0.899 144 Q CB 0.646 29.398 28.738 0.024 0.000 1.216 144 Q HN 0.515 nan 8.270 nan 0.000 0.465 145 D N 1.757 122.188 120.400 0.052 0.000 2.362 145 D HA 0.252 4.890 4.640 -0.002 0.000 0.242 145 D C -0.111 176.267 176.300 0.129 0.000 1.132 145 D CA 0.045 54.099 54.000 0.089 0.000 0.907 145 D CB 0.824 41.672 40.800 0.081 0.000 1.195 145 D HN 0.605 nan 8.370 nan 0.000 0.429 146 C N -0.002 119.383 119.300 0.141 0.000 3.289 146 C HA 0.756 5.215 4.460 -0.002 0.000 0.354 146 C C -1.214 173.733 174.990 -0.070 0.000 1.201 146 C CA -1.163 57.929 59.018 0.123 0.000 1.199 146 C CB 0.060 27.941 27.740 0.235 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.407 122.482 121.223 -0.247 0.000 2.422 147 L HA 0.804 5.142 4.340 -0.002 0.000 0.264 147 L C -0.966 175.528 176.870 -0.627 0.000 0.984 147 L CA -0.080 54.440 54.840 -0.535 0.000 0.819 147 L CB 2.019 43.866 42.059 -0.354 0.000 1.330 147 L HN 1.036 nan 8.230 nan 0.000 0.410 148 Q N 3.723 123.032 119.800 -0.819 0.000 2.372 148 Q HA 0.686 5.025 4.340 -0.002 0.000 0.273 148 Q C -2.108 173.680 176.000 -0.353 0.000 1.078 148 Q CA -0.705 54.793 55.803 -0.508 0.000 0.806 148 Q CB 2.397 30.967 28.738 -0.281 0.000 1.332 148 Q HN 0.720 nan 8.270 nan 0.000 0.435 149 L N 4.477 125.517 121.223 -0.305 0.000 2.354 149 L HA 0.700 5.039 4.340 -0.002 0.000 0.269 149 L C -0.437 176.464 176.870 0.053 0.000 1.005 149 L CA -1.049 53.686 54.840 -0.176 0.000 0.819 149 L CB 1.971 43.773 42.059 -0.427 0.000 1.311 149 L HN 0.666 nan 8.230 nan 0.000 0.423 150 I N -0.785 119.966 120.570 0.303 0.000 2.828 150 I HA 0.817 4.986 4.170 -0.002 0.000 0.302 150 I C 0.069 176.529 176.117 0.571 0.000 1.101 150 I CA -1.011 60.568 61.300 0.464 0.000 1.031 150 I CB 2.055 40.234 38.000 0.299 0.000 1.231 150 I HN 0.626 nan 8.210 nan 0.000 0.427 151 A N 2.582 125.685 122.820 0.473 0.000 2.540 151 A HA 0.072 4.391 4.320 -0.002 0.000 0.239 151 A C -0.228 177.413 177.584 0.095 0.000 1.061 151 A CA 0.317 52.432 52.037 0.131 0.000 0.758 151 A CB -0.173 18.823 19.000 -0.006 0.000 0.991 151 A HN 0.808 nan 8.150 nan 0.000 0.502 152 D N 1.779 122.187 120.400 0.014 0.000 2.485 152 D HA 0.287 4.926 4.640 -0.002 0.000 0.221 152 D C 1.243 177.535 176.300 -0.013 0.000 1.112 152 D CA 0.360 54.374 54.000 0.023 0.000 0.911 152 D CB 0.280 41.095 40.800 0.025 0.000 1.019 152 D HN 0.392 nan 8.370 nan 0.000 0.516 153 S N 2.619 118.321 115.700 0.003 0.000 2.537 153 S HA -0.124 4.345 4.470 -0.002 0.000 0.240 153 S C 1.137 175.733 174.600 -0.008 0.000 0.981 153 S CA 0.420 58.615 58.200 -0.008 0.000 0.948 153 S CB -0.004 63.200 63.200 0.007 0.000 0.759 153 S HN 0.462 nan 8.310 nan 0.000 0.531 154 E N 1.064 121.263 120.200 -0.002 0.000 2.479 154 E HA 0.183 4.532 4.350 -0.002 0.000 0.193 154 E C -0.117 176.477 176.600 -0.010 0.000 1.049 154 E CA 0.269 56.668 56.400 -0.002 0.000 0.870 154 E CB 0.386 30.090 29.700 0.007 0.000 0.944 154 E HN 0.447 nan 8.360 nan 0.000 0.492 155 T N 2.199 116.741 114.554 -0.021 0.000 2.907 155 T HA 0.400 4.749 4.350 -0.002 0.000 0.292 155 T C -2.578 172.097 174.700 -0.042 0.000 1.043 155 T CA -1.354 60.729 62.100 -0.029 0.000 1.003 155 T CB 2.666 71.514 68.868 -0.033 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.270 nan 4.420 nan 0.000 0.284 156 P C -0.174 177.095 177.300 -0.052 0.000 1.258 156 P CA -0.473 62.603 63.100 -0.040 0.000 0.824 156 P CB 0.319 32.004 31.700 -0.025 0.000 1.038 157 T N -0.252 114.268 114.554 -0.057 0.000 2.946 157 T HA 0.185 4.534 4.350 -0.002 0.000 0.311 157 T C 0.701 175.387 174.700 -0.022 0.000 1.063 157 T CA -0.344 61.719 62.100 -0.061 0.000 1.139 157 T CB -0.272 68.564 68.868 -0.054 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.913 123.483 120.570 -0.001 0.000 2.371 158 I HA 0.163 4.332 4.170 -0.002 0.000 0.290 158 I C 0.541 176.725 176.117 0.111 0.000 1.028 158 I CA -0.639 60.681 61.300 0.033 0.000 1.345 158 I CB 0.863 38.870 38.000 0.012 0.000 1.407 158 I HN 0.529 nan 8.210 nan 0.000 0.501 159 Q N 6.928 126.775 119.800 0.078 0.000 2.290 159 Q HA 0.382 4.721 4.340 -0.002 0.000 0.259 159 Q C -0.573 175.494 176.000 0.111 0.000 0.941 159 Q CA -0.363 55.505 55.803 0.108 0.000 0.912 159 Q CB 2.133 30.907 28.738 0.059 0.000 1.244 159 Q HN 0.518 nan 8.270 nan 0.000 0.441 160 K N 0.869 121.387 120.400 0.197 0.000 3.278 160 K HA 0.279 4.598 4.320 -0.002 0.000 0.200 160 K C -0.290 176.433 176.600 0.205 0.000 1.107 160 K CA -0.266 56.121 56.287 0.167 0.000 0.923 160 K CB 1.038 33.623 32.500 0.141 0.000 0.787 160 K HN 0.931 nan 8.250 nan 0.000 0.481 161 G N 1.000 109.879 108.800 0.132 0.000 3.106 161 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.352 161 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.352 161 G C 0.378 175.319 174.900 0.068 0.000 0.563 161 G CA 0.383 45.534 45.100 0.085 0.000 0.945 161 G HN 0.359 nan 8.290 nan 0.000 0.470 162 S N 0.229 115.906 115.700 -0.038 0.000 1.811 162 S HA -0.264 4.205 4.470 -0.002 0.000 0.234 162 S C 0.818 175.227 174.600 -0.318 0.000 0.947 162 S CA 2.089 60.153 58.200 -0.227 0.000 1.485 162 S CB -1.254 61.720 63.200 -0.376 0.000 1.892 162 S HN 1.353 nan 8.310 nan 0.000 0.542 163 Y N 1.050 121.378 120.300 0.047 0.000 2.496 163 Y HA 0.638 5.187 4.550 -0.002 0.000 0.331 163 Y C 0.538 176.455 175.900 0.027 0.000 1.140 163 Y CA -0.593 57.502 58.100 -0.009 0.000 1.166 163 Y CB 1.682 40.139 38.460 -0.004 0.000 1.249 163 Y HN 0.001 nan 8.280 nan 0.000 0.479 164 T N 2.883 117.475 114.554 0.063 0.000 2.879 164 T HA 0.494 4.843 4.350 -0.002 0.000 0.290 164 T C -1.289 173.328 174.700 -0.139 0.000 0.993 164 T CA -0.689 61.445 62.100 0.056 0.000 0.975 164 T CB 0.279 69.154 68.868 0.012 0.000 0.981 164 T HN 0.203 nan 8.240 nan 0.000 0.439 165 F N 1.566 121.487 119.950 -0.048 0.000 2.450 165 F HA 0.567 5.093 4.527 -0.001 0.000 0.332 165 F C 0.321 175.964 175.800 -0.263 0.000 1.093 165 F CA -1.165 56.760 58.000 -0.124 0.000 1.003 165 F CB 1.195 40.138 39.000 -0.095 0.000 1.151 165 F HN 0.190 nan 8.300 nan 0.000 0.474 166 V N 4.664 124.384 119.914 -0.324 0.000 2.583 166 V HA 0.242 4.361 4.120 -0.002 0.000 0.287 166 V C -1.998 173.568 176.094 -0.881 0.000 1.051 166 V CA -1.611 60.264 62.300 -0.708 0.000 1.010 166 V CB 0.940 32.024 31.823 -1.232 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.134 nan 4.420 nan 0.000 0.284 167 P C -0.873 176.213 177.300 -0.358 0.000 1.343 167 P CA -0.354 62.530 63.100 -0.360 0.000 0.826 167 P CB 0.219 31.808 31.700 -0.185 0.000 0.956 168 W N 4.075 125.400 121.300 0.041 0.000 2.251 168 W HA 0.443 5.102 4.660 -0.002 0.000 0.329 168 W C 0.154 176.693 176.519 0.034 0.000 1.234 168 W CA -0.780 56.594 57.345 0.048 0.000 1.228 168 W CB 0.752 30.256 29.460 0.074 0.000 1.135 168 W HN 0.207 nan 8.180 nan 0.000 0.576 169 L N 3.739 125.180 121.223 0.363 0.000 2.410 169 L HA 0.468 4.807 4.340 -0.002 0.000 0.270 169 L C -0.990 175.980 176.870 0.166 0.000 0.983 169 L CA -1.088 53.872 54.840 0.200 0.000 0.822 169 L CB 1.341 43.494 42.059 0.156 0.000 1.285 169 L HN 0.362 nan 8.230 nan 0.000 0.409 170 L N 3.325 124.606 121.223 0.096 0.000 2.477 170 L HA 0.200 4.539 4.340 -0.002 0.000 0.272 170 L C 1.197 178.102 176.870 0.058 0.000 1.157 170 L CA 1.013 55.876 54.840 0.038 0.000 0.889 170 L CB 1.011 43.077 42.059 0.012 0.000 1.158 170 L HN 0.897 nan 8.230 nan 0.000 0.473 171 S N 5.140 120.863 115.700 0.038 0.000 2.371 171 S HA 0.203 4.672 4.470 -0.002 0.000 0.221 171 S C 0.028 174.763 174.600 0.225 0.000 1.036 171 S CA 0.699 58.974 58.200 0.125 0.000 0.965 171 S CB -0.054 63.231 63.200 0.142 0.000 0.845 171 S HN 0.686 nan 8.310 nan 0.000 0.475 172 F N -0.221 119.733 119.950 0.007 0.000 2.740 172 F HA 0.592 5.118 4.527 -0.002 0.000 0.312 172 F C -1.411 174.387 175.800 -0.003 0.000 1.121 172 F CA -1.209 56.794 58.000 0.005 0.000 0.977 172 F CB 0.836 39.840 39.000 0.007 0.000 1.265 172 F HN -0.062 nan 8.300 nan 0.000 0.443 173 K N 3.869 124.303 120.400 0.057 0.000 2.507 173 K HA 0.588 4.907 4.320 -0.002 0.000 0.252 173 K C -1.709 174.990 176.600 0.165 0.000 0.943 173 K CA -0.762 55.495 56.287 -0.049 0.000 0.808 173 K CB 1.972 34.444 32.500 -0.047 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.058 123.669 120.500 0.185 0.000 2.534 174 R HA 0.505 4.844 4.340 -0.002 0.000 0.301 174 R C -0.369 176.001 176.300 0.116 0.000 0.961 174 R CA 0.464 56.689 56.100 0.208 0.000 0.871 174 R CB 1.508 31.999 30.300 0.318 0.000 1.170 174 R HN 0.961 nan 8.270 nan 0.000 0.446 175 G N 1.442 110.292 108.800 0.083 0.000 2.615 175 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 175 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 175 G C 0.041 174.969 174.900 0.046 0.000 1.339 175 G CA 0.013 45.150 45.100 0.060 0.000 0.884 175 G HN 0.761 nan 8.290 nan 0.000 0.559 176 S N -1.684 114.042 115.700 0.043 0.000 2.733 176 S HA 0.598 5.067 4.470 -0.002 0.000 0.247 176 S C 1.988 176.613 174.600 0.041 0.000 1.043 176 S CA 1.107 59.327 58.200 0.033 0.000 1.066 176 S CB 0.872 64.088 63.200 0.027 0.000 1.045 176 S HN 2.124 nan 8.310 nan 0.000 0.586 177 A N 1.521 124.383 122.820 0.069 0.000 2.014 177 A HA 0.479 4.798 4.320 -0.002 0.000 0.218 177 A C 0.728 178.369 177.584 0.096 0.000 1.163 177 A CA 0.560 52.666 52.037 0.116 0.000 0.652 177 A CB -0.248 18.867 19.000 0.191 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.776 120.475 121.223 0.047 0.000 2.354 178 L HA 0.618 4.956 4.340 -0.002 0.000 0.269 178 L C -0.480 176.348 176.870 -0.069 0.000 1.005 178 L CA -0.504 54.311 54.840 -0.041 0.000 0.819 178 L CB 2.133 44.150 42.059 -0.070 0.000 1.311 178 L HN 0.199 nan 8.230 nan 0.000 0.423 179 E N 0.792 120.932 120.200 -0.099 0.000 2.408 179 E HA 0.271 4.620 4.350 -0.002 0.000 0.275 179 E C -1.576 174.962 176.600 -0.104 0.000 0.935 179 E CA -0.765 55.584 56.400 -0.085 0.000 0.775 179 E CB 2.954 32.620 29.700 -0.056 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.359 122.510 120.200 -0.082 0.000 2.197 180 E HA 0.226 4.575 4.350 -0.002 0.000 0.281 180 E C -1.243 175.335 176.600 -0.035 0.000 0.995 180 E CA -0.311 56.048 56.400 -0.067 0.000 0.808 180 E CB 1.143 30.815 29.700 -0.047 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.391 124.777 120.400 -0.024 0.000 2.637 181 K HA 0.098 4.417 4.320 -0.002 0.000 0.248 181 K C -1.076 175.524 176.600 0.001 0.000 0.971 181 K CA -0.264 56.013 56.287 -0.016 0.000 0.858 181 K CB 0.723 33.205 32.500 -0.030 0.000 1.170 181 K HN 0.663 nan 8.250 nan 0.000 0.443 182 E N 3.224 123.428 120.200 0.006 0.000 2.228 182 E HA -0.347 4.002 4.350 -0.002 0.000 0.213 182 E C -0.461 176.159 176.600 0.033 0.000 1.282 182 E CA 0.713 57.116 56.400 0.006 0.000 0.707 182 E CB -1.113 28.576 29.700 -0.019 0.000 1.150 182 E HN 0.908 nan 8.360 nan 0.000 0.362 183 N N -0.666 118.087 118.700 0.088 0.000 2.741 183 N HA -0.210 4.529 4.740 -0.002 0.000 0.251 183 N C -0.700 174.973 175.510 0.273 0.000 1.112 183 N CA 1.790 54.963 53.050 0.205 0.000 0.750 183 N CB -0.168 38.410 38.487 0.150 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.056 120.542 120.400 0.143 0.000 2.444 184 K HA 0.570 4.889 4.320 -0.002 0.000 0.252 184 K C -0.266 176.339 176.600 0.009 0.000 0.993 184 K CA -0.686 55.676 56.287 0.125 0.000 0.847 184 K CB 1.686 34.228 32.500 0.070 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.631 123.170 120.570 -0.051 0.000 2.315 185 I HA 0.181 4.350 4.170 -0.002 0.000 0.291 185 I C -0.773 175.245 176.117 -0.165 0.000 1.006 185 I CA -0.830 60.352 61.300 -0.197 0.000 1.265 185 I CB 0.941 38.697 38.000 -0.406 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.535 129.667 121.223 -0.152 0.000 2.282 186 L HA 0.465 4.804 4.340 -0.002 0.000 0.288 186 L C -0.418 176.352 176.870 -0.166 0.000 1.033 186 L CA -0.285 54.473 54.840 -0.136 0.000 0.807 186 L CB 1.566 43.570 42.059 -0.091 0.000 1.209 186 L HN 0.261 nan 8.230 nan 0.000 0.423 187 V N 6.267 126.067 119.914 -0.191 0.000 2.530 187 V HA 0.340 4.459 4.120 -0.002 0.000 0.282 187 V C 0.746 176.782 176.094 -0.097 0.000 1.048 187 V CA -0.414 61.765 62.300 -0.203 0.000 0.997 187 V CB 1.003 32.660 31.823 -0.278 0.000 0.987 187 V HN 0.773 nan 8.190 nan 0.000 0.477 188 K N 2.772 123.152 120.400 -0.034 0.000 2.402 188 K HA 0.374 4.692 4.320 -0.002 0.000 0.204 188 K C 0.018 176.635 176.600 0.030 0.000 1.056 188 K CA 0.113 56.396 56.287 -0.006 0.000 1.069 188 K CB 1.172 33.671 32.500 -0.001 0.000 0.888 188 K HN 0.699 nan 8.250 nan 0.000 0.546 189 E N 0.889 121.138 120.200 0.082 0.000 2.287 189 E HA 0.176 4.525 4.350 -0.002 0.000 0.274 189 E C -1.241 175.453 176.600 0.156 0.000 0.896 189 E CA -0.242 56.218 56.400 0.100 0.000 0.788 189 E CB 1.892 31.653 29.700 0.102 0.000 1.244 189 E HN -0.145 nan 8.360 nan 0.000 0.408 190 T N 1.542 116.146 114.554 0.083 0.000 2.946 190 T HA 0.461 4.810 4.350 -0.002 0.000 0.311 190 T C 0.340 175.085 174.700 0.075 0.000 1.063 190 T CA 0.508 62.654 62.100 0.078 0.000 1.139 190 T CB 0.803 69.680 68.868 0.016 0.000 0.994 190 T HN 0.717 nan 8.240 nan 0.000 0.547 191 G N 1.107 109.956 108.800 0.082 0.000 2.317 191 G HA2 0.368 4.326 3.960 -0.002 0.000 0.293 191 G HA3 0.368 4.326 3.960 -0.002 0.000 0.293 191 G C -2.240 172.569 174.900 -0.152 0.000 1.287 191 G CA -0.994 44.041 45.100 -0.109 0.000 0.850 191 G HN 0.489 nan 8.290 nan 0.000 0.515 192 Y N -0.143 120.101 120.300 -0.093 0.000 2.326 192 Y HA 0.731 5.280 4.550 -0.002 0.000 0.337 192 Y C -0.102 175.715 175.900 -0.138 0.000 1.023 192 Y CA -0.231 57.882 58.100 0.023 0.000 1.143 192 Y CB 1.308 39.782 38.460 0.023 0.000 1.183 192 Y HN 0.372 nan 8.280 nan 0.000 0.485 193 F N 2.753 122.856 119.950 0.254 0.000 2.579 193 F HA 0.427 4.954 4.527 -0.001 0.000 0.324 193 F C -0.860 175.111 175.800 0.286 0.000 1.058 193 F CA -1.505 56.625 58.000 0.217 0.000 0.944 193 F CB 1.323 40.392 39.000 0.115 0.000 1.245 193 F HN 0.258 nan 8.300 nan 0.000 0.477 194 F N 4.037 124.185 119.950 0.330 0.000 2.332 194 F HA 0.665 5.191 4.527 -0.002 0.000 0.368 194 F C -0.896 175.075 175.800 0.285 0.000 1.110 194 F CA -1.003 57.150 58.000 0.255 0.000 1.087 194 F CB 0.180 39.294 39.000 0.189 0.000 1.235 194 F HN 0.237 nan 8.300 nan 0.000 0.470 195 I N 7.469 127.875 120.570 -0.274 0.000 2.437 195 I HA 0.387 4.556 4.170 -0.002 0.000 0.298 195 I C -1.090 174.742 176.117 -0.475 0.000 0.984 195 I CA -1.068 60.078 61.300 -0.256 0.000 1.214 195 I CB 1.452 39.455 38.000 0.004 0.000 1.365 195 I HN 0.592 nan 8.210 nan 0.000 0.469 196 Y N 2.615 122.689 120.300 -0.376 0.000 2.571 196 Y HA 0.913 5.462 4.550 -0.001 0.000 0.341 196 Y C -0.539 175.291 175.900 -0.116 0.000 1.076 196 Y CA -1.202 56.664 58.100 -0.391 0.000 1.029 196 Y CB 1.801 40.076 38.460 -0.308 0.000 1.308 196 Y HN 0.627 nan 8.280 nan 0.000 0.461 197 G N 1.807 110.485 108.800 -0.203 0.000 2.766 197 G HA2 0.491 4.450 3.960 -0.002 0.000 0.297 197 G HA3 0.491 4.450 3.960 -0.002 0.000 0.297 197 G C -2.567 172.134 174.900 -0.331 0.000 1.431 197 G CA -0.949 44.046 45.100 -0.176 0.000 1.042 197 G HN 0.887 nan 8.290 nan 0.000 0.542 198 Q N 0.816 120.283 119.800 -0.556 0.000 2.331 198 Q HA 0.729 5.068 4.340 -0.002 0.000 0.272 198 Q C -1.770 173.932 176.000 -0.496 0.000 1.062 198 Q CA -0.722 54.795 55.803 -0.477 0.000 0.806 198 Q CB 2.921 31.320 28.738 -0.564 0.000 1.312 198 Q HN 0.478 nan 8.270 nan 0.000 0.431 199 V N 3.418 123.154 119.914 -0.298 0.000 2.789 199 V HA 0.446 4.565 4.120 -0.002 0.000 0.311 199 V C -1.192 174.687 176.094 -0.359 0.000 1.073 199 V CA -0.911 61.142 62.300 -0.412 0.000 0.921 199 V CB 1.856 33.292 31.823 -0.645 0.000 1.009 199 V HN 0.772 nan 8.190 nan 0.000 0.426 200 L N 5.009 126.016 121.223 -0.361 0.000 2.262 200 L HA 0.576 4.915 4.340 -0.002 0.000 0.288 200 L C -1.068 175.608 176.870 -0.324 0.000 1.035 200 L CA -0.067 54.650 54.840 -0.204 0.000 0.820 200 L CB 0.333 42.345 42.059 -0.078 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.539 122.844 120.300 0.008 0.000 2.308 201 Y HA 0.427 4.976 4.550 -0.002 0.000 0.329 201 Y C 1.372 177.271 175.900 -0.002 0.000 1.111 201 Y CA 0.009 58.107 58.100 -0.003 0.000 1.179 201 Y CB 1.492 39.948 38.460 -0.007 0.000 1.201 201 Y HN 0.675 nan 8.280 nan 0.000 0.483 202 T N -2.436 112.191 114.554 0.121 0.000 3.288 202 T HA 0.124 4.472 4.350 -0.002 0.000 0.293 202 T C -0.355 174.388 174.700 0.072 0.000 1.008 202 T CA -0.542 61.602 62.100 0.073 0.000 0.929 202 T CB -0.141 68.747 68.868 0.033 0.000 1.152 202 T HN 0.513 nan 8.240 nan 0.000 0.517 203 D N 1.294 121.757 120.400 0.104 0.000 2.255 203 D HA 0.305 4.944 4.640 -0.002 0.000 0.249 203 D C 0.736 177.063 176.300 0.045 0.000 1.078 203 D CA -0.362 53.681 54.000 0.072 0.000 0.896 203 D CB 1.991 42.843 40.800 0.087 0.000 1.194 203 D HN 0.033 nan 8.370 nan 0.000 0.429 204 K N 0.701 121.122 120.400 0.035 0.000 2.365 204 K HA 0.042 4.361 4.320 -0.002 0.000 0.197 204 K C 0.357 176.979 176.600 0.037 0.000 1.042 204 K CA 0.249 56.555 56.287 0.032 0.000 0.987 204 K CB -0.040 32.478 32.500 0.030 0.000 0.779 204 K HN 0.356 nan 8.250 nan 0.000 0.484 205 T N 1.015 115.589 114.554 0.033 0.000 2.934 205 T HA -0.136 4.213 4.350 -0.002 0.000 0.321 205 T C 0.932 175.665 174.700 0.055 0.000 1.080 205 T CA 0.654 62.790 62.100 0.059 0.000 1.132 205 T CB 0.148 69.028 68.868 0.021 0.000 1.039 205 T HN 0.405 nan 8.240 nan 0.000 0.543 206 Y N 1.277 121.554 120.300 -0.039 0.000 2.298 206 Y HA 0.180 4.729 4.550 -0.002 0.000 0.287 206 Y C 0.646 176.511 175.900 -0.057 0.000 1.164 206 Y CA 0.507 58.583 58.100 -0.040 0.000 1.229 206 Y CB 0.077 38.516 38.460 -0.036 0.000 0.977 206 Y HN 0.602 nan 8.280 nan 0.000 0.538 207 A N 1.435 123.718 122.820 -0.894 0.000 2.437 207 A HA 0.652 4.971 4.320 -0.002 0.000 0.293 207 A C -0.922 176.329 177.584 -0.556 0.000 1.038 207 A CA -0.928 50.625 52.037 -0.807 0.000 0.708 207 A CB 1.079 19.377 19.000 -1.170 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.915 120.212 119.600 -0.505 0.000 2.821 208 M HA 0.900 5.379 4.480 -0.002 0.000 0.304 208 M C 0.511 176.322 176.300 -0.814 0.000 1.233 208 M CA -0.084 54.807 55.300 -0.681 0.000 0.851 208 M CB 1.636 33.717 32.600 -0.866 0.000 1.723 208 M HN 1.644 nan 8.290 nan 0.000 0.493 209 G N 0.101 108.303 108.800 -0.997 0.000 2.337 209 G HA2 0.436 4.395 3.960 -0.002 0.000 0.298 209 G HA3 0.436 4.395 3.960 -0.002 0.000 0.298 209 G C -1.989 172.859 174.900 -0.086 0.000 1.335 209 G CA -0.784 43.998 45.100 -0.530 0.000 0.875 209 G HN 1.105 nan 8.290 nan 0.000 0.579 210 H N -2.104 116.973 119.070 0.012 0.000 2.960 210 H HA 0.836 5.391 4.556 -0.002 0.000 0.338 210 H C -0.930 174.378 175.328 -0.034 0.000 1.261 210 H CA -1.305 54.748 56.048 0.008 0.000 1.136 210 H CB 1.550 31.333 29.762 0.035 0.000 1.875 210 H HN 0.560 nan 8.280 nan 0.000 0.550 211 L N 1.432 122.693 121.223 0.063 0.000 2.362 211 L HA 0.477 4.816 4.340 -0.002 0.000 0.275 211 L C -0.735 176.138 176.870 0.006 0.000 0.998 211 L CA -0.843 54.001 54.840 0.007 0.000 0.820 211 L CB 2.065 44.109 42.059 -0.024 0.000 1.270 211 L HN 0.524 nan 8.230 nan 0.000 0.415 212 I N 3.271 123.869 120.570 0.047 0.000 2.307 212 I HA 0.250 4.419 4.170 -0.002 0.000 0.287 212 I C -0.148 175.977 176.117 0.013 0.000 1.054 212 I CA -0.145 61.181 61.300 0.044 0.000 1.218 212 I CB 0.988 39.122 38.000 0.223 0.000 1.398 212 I HN 0.649 nan 8.210 nan 0.000 0.475 213 Q N 5.949 125.740 119.800 -0.015 0.000 2.248 213 Q HA 0.590 4.929 4.340 -0.002 0.000 0.263 213 Q C -0.421 175.571 176.000 -0.013 0.000 1.007 213 Q CA -0.971 54.811 55.803 -0.035 0.000 0.877 213 Q CB 2.721 31.429 28.738 -0.051 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.184 121.658 120.500 -0.043 0.000 2.437 214 R HA 0.304 4.643 4.340 -0.002 0.000 0.310 214 R C -1.154 175.120 176.300 -0.044 0.000 0.955 214 R CA -0.559 55.514 56.100 -0.046 0.000 0.851 214 R CB 0.892 31.153 30.300 -0.065 0.000 1.161 214 R HN 0.488 nan 8.270 nan 0.000 0.446 215 K N 4.462 124.836 120.400 -0.044 0.000 2.300 215 K HA 0.191 4.510 4.320 -0.002 0.000 0.264 215 K C -0.596 175.971 176.600 -0.054 0.000 1.083 215 K CA -0.455 55.806 56.287 -0.043 0.000 0.958 215 K CB 1.342 33.818 32.500 -0.039 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.194 121.568 120.400 -0.044 0.000 2.489 216 K HA -0.060 4.258 4.320 -0.002 0.000 0.278 216 K C 1.038 177.603 176.600 -0.058 0.000 1.000 216 K CA -0.190 56.070 56.287 -0.045 0.000 1.012 216 K CB 1.002 33.499 32.500 -0.006 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.737 123.588 119.914 -0.104 0.000 2.878 217 V HA -0.067 4.052 4.120 -0.002 0.000 0.250 217 V C 0.120 176.211 176.094 -0.004 0.000 1.075 217 V CA 0.964 63.199 62.300 -0.109 0.000 1.096 217 V CB -0.172 31.518 31.823 -0.221 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.448 118.569 119.070 -0.088 0.000 2.504 218 H HA 0.616 5.171 4.556 -0.002 0.000 0.322 218 H C -0.982 174.218 175.328 -0.214 0.000 1.055 218 H CA -0.764 55.179 56.048 -0.175 0.000 1.231 218 H CB 1.655 31.374 29.762 -0.070 0.000 1.417 218 H HN 0.175 nan 8.280 nan 0.000 0.472 219 V N 4.911 124.653 119.914 -0.286 0.000 2.638 219 V HA 0.312 4.431 4.120 -0.002 0.000 0.306 219 V C -0.819 174.988 176.094 -0.478 0.000 1.052 219 V CA -0.824 61.341 62.300 -0.225 0.000 0.885 219 V CB 1.431 33.190 31.823 -0.107 0.000 0.999 219 V HN 0.543 nan 8.190 nan 0.000 0.424 220 F N 1.814 121.770 119.950 0.010 0.000 2.532 220 F HA 0.785 5.311 4.527 -0.001 0.000 0.321 220 F C 1.186 176.985 175.800 -0.000 0.000 1.089 220 F CA 0.409 58.408 58.000 -0.002 0.000 0.926 220 F CB 1.831 40.828 39.000 -0.006 0.000 1.168 220 F HN 0.841 nan 8.300 nan 0.000 0.459 221 G N 2.252 111.154 108.800 0.171 0.000 2.684 221 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.332 221 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.332 221 G C 0.573 175.512 174.900 0.065 0.000 1.306 221 G CA 0.815 45.975 45.100 0.099 0.000 1.002 221 G HN 0.896 nan 8.290 nan 0.000 0.545 222 D N 1.624 122.059 120.400 0.058 0.000 2.352 222 D HA 0.157 4.796 4.640 -0.002 0.000 0.236 222 D C 0.730 177.056 176.300 0.044 0.000 1.148 222 D CA 0.501 54.525 54.000 0.041 0.000 0.844 222 D CB -0.308 40.511 40.800 0.031 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.184 120.422 120.200 0.064 0.000 2.418 223 E HA 0.173 4.522 4.350 -0.002 0.000 0.261 223 E C -0.095 176.528 176.600 0.038 0.000 1.070 223 E CA -0.196 56.242 56.400 0.065 0.000 0.931 223 E CB 1.073 30.837 29.700 0.107 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.053 123.295 121.223 0.031 0.000 2.289 224 L HA 0.066 4.405 4.340 -0.002 0.000 0.285 224 L C 1.462 178.339 176.870 0.011 0.000 1.049 224 L CA -0.197 54.653 54.840 0.017 0.000 0.804 224 L CB 1.415 43.482 42.059 0.013 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.778 118.479 115.700 0.001 0.000 2.453 225 S HA -0.024 4.445 4.470 -0.002 0.000 0.231 225 S C 0.321 174.912 174.600 -0.014 0.000 1.005 225 S CA 0.182 58.378 58.200 -0.008 0.000 0.949 225 S CB -0.067 63.123 63.200 -0.016 0.000 0.774 225 S HN 0.399 nan 8.310 nan 0.000 0.510 226 L N 2.194 123.409 121.223 -0.013 0.000 2.305 226 L HA 0.636 4.975 4.340 -0.002 0.000 0.284 226 L C -1.142 175.714 176.870 -0.024 0.000 1.013 226 L CA -0.557 54.270 54.840 -0.022 0.000 0.819 226 L CB 1.793 43.839 42.059 -0.023 0.000 1.227 226 L HN 0.020 nan 8.230 nan 0.000 0.417 227 V N 3.399 123.291 119.914 -0.037 0.000 2.555 227 V HA 0.485 4.604 4.120 -0.002 0.000 0.302 227 V C -0.022 176.026 176.094 -0.076 0.000 1.038 227 V CA -0.611 61.659 62.300 -0.051 0.000 0.887 227 V CB 2.112 33.903 31.823 -0.054 0.000 0.991 227 V HN 0.762 nan 8.190 nan 0.000 0.434 228 T N 6.138 120.642 114.554 -0.082 0.000 2.727 228 T HA 0.390 4.739 4.350 -0.002 0.000 0.298 228 T C 1.198 175.781 174.700 -0.195 0.000 0.942 228 T CA -0.188 61.850 62.100 -0.103 0.000 0.997 228 T CB 0.759 69.588 68.868 -0.064 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.351 123.388 121.223 -0.309 0.000 2.049 229 L HA 0.254 4.592 4.340 -0.002 0.000 0.203 229 L C -0.117 176.148 176.870 -1.008 0.000 1.074 229 L CA 1.177 55.573 54.840 -0.740 0.000 0.749 229 L CB 0.019 41.525 42.059 -0.923 0.000 0.907 229 L HN 0.533 nan 8.230 nan 0.000 0.439 230 F N -1.034 118.909 119.950 -0.013 0.000 2.601 230 F HA 0.498 5.024 4.527 -0.002 0.000 0.309 230 F C -0.251 175.516 175.800 -0.056 0.000 1.089 230 F CA -1.027 56.957 58.000 -0.026 0.000 0.940 230 F CB 1.463 40.447 39.000 -0.027 0.000 1.273 230 F HN -0.143 nan 8.300 nan 0.000 0.450 231 R N 0.952 121.512 120.500 0.101 0.000 2.574 231 R HA 0.803 5.142 4.340 -0.002 0.000 0.288 231 R C -1.981 174.254 176.300 -0.109 0.000 1.004 231 R CA -0.512 55.563 56.100 -0.041 0.000 0.895 231 R CB 1.416 31.685 30.300 -0.052 0.000 1.191 231 R HN 0.799 nan 8.270 nan 0.000 0.444 232 c N 4.758 123.178 118.600 -0.300 0.000 2.358 232 c HA 0.783 5.352 4.570 -0.002 0.000 0.342 232 c C -0.087 173.829 174.090 -0.290 0.000 1.234 232 c CA -0.501 55.645 56.329 -0.306 0.000 1.969 232 c CB 0.313 42.513 42.510 -0.518 0.000 2.346 232 c HN 0.910 nan 8.230 nan 0.000 0.525 233 I N 5.097 125.553 120.570 -0.189 0.000 2.680 233 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 233 I C -1.746 174.269 176.117 -0.170 0.000 1.244 233 I CA -0.145 61.026 61.300 -0.215 0.000 1.042 233 I CB 1.750 39.636 38.000 -0.190 0.000 1.277 233 I HN 0.573 nan 8.210 nan 0.000 0.423 234 Q N 5.642 125.308 119.800 -0.223 0.000 2.323 234 Q HA 0.439 4.778 4.340 -0.002 0.000 0.271 234 Q C -1.256 174.627 176.000 -0.194 0.000 1.048 234 Q CA -0.861 54.848 55.803 -0.157 0.000 0.792 234 Q CB 2.643 31.327 28.738 -0.089 0.000 1.280 234 Q HN 0.609 nan 8.270 nan 0.000 0.441 235 N N 2.348 120.969 118.700 -0.133 0.000 2.513 235 N HA 0.273 5.011 4.740 -0.002 0.000 0.268 235 N C -0.293 175.169 175.510 -0.081 0.000 1.180 235 N CA 0.246 53.221 53.050 -0.124 0.000 0.948 235 N CB 0.704 39.158 38.487 -0.055 0.000 1.083 235 N HN 0.394 nan 8.380 nan 0.000 0.455 236 M N 2.380 121.934 119.600 -0.076 0.000 2.578 236 M HA 0.508 4.987 4.480 -0.002 0.000 0.321 236 M C -1.975 174.328 176.300 0.006 0.000 1.182 236 M CA -1.933 53.349 55.300 -0.029 0.000 0.965 236 M CB 1.073 33.652 32.600 -0.035 0.000 1.694 236 M HN 0.299 nan 8.290 nan 0.000 0.461 237 P HA 0.374 nan 4.420 nan 0.000 0.297 237 P C -0.436 176.880 177.300 0.027 0.000 1.307 237 P CA -0.245 62.868 63.100 0.023 0.000 0.773 237 P CB 1.343 33.056 31.700 0.021 0.000 1.265 238 E N -1.223 118.992 120.200 0.026 0.000 2.472 238 E HA 0.079 4.428 4.350 -0.002 0.000 0.196 238 E C -0.180 176.433 176.600 0.021 0.000 1.033 238 E CA 0.403 56.818 56.400 0.025 0.000 0.886 238 E CB 0.264 29.978 29.700 0.023 0.000 0.944 238 E HN 0.513 nan 8.360 nan 0.000 0.492 239 T N -1.090 113.476 114.554 0.021 0.000 2.881 239 T HA 0.454 4.803 4.350 -0.002 0.000 0.291 239 T C 0.062 174.775 174.700 0.021 0.000 0.990 239 T CA -0.831 61.281 62.100 0.019 0.000 0.976 239 T CB 1.191 70.069 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.602 121.838 121.223 0.021 0.000 3.664 240 L HA -0.096 4.243 4.340 -0.002 0.000 0.560 240 L C -2.433 174.454 176.870 0.029 0.000 1.285 240 L CA -0.594 54.260 54.840 0.023 0.000 0.864 240 L CB -1.495 40.577 42.059 0.021 0.000 1.512 240 L HN 0.519 nan 8.230 nan 0.000 0.853 241 P HA 0.229 nan 4.420 nan 0.000 0.271 241 P C -0.435 176.896 177.300 0.051 0.000 1.226 241 P CA 0.148 63.273 63.100 0.042 0.000 0.765 241 P CB 0.590 32.317 31.700 0.045 0.000 0.835 242 N N 2.215 120.949 118.700 0.055 0.000 2.751 242 N HA 0.209 4.948 4.740 -0.002 0.000 0.234 242 N C -1.352 174.202 175.510 0.073 0.000 1.403 242 N CA -0.470 52.616 53.050 0.060 0.000 0.747 242 N CB 0.240 38.753 38.487 0.045 0.000 1.326 242 N HN 0.193 nan 8.380 nan 0.000 0.532 243 N N 0.488 119.252 118.700 0.107 0.000 2.354 243 N HA 0.365 5.104 4.740 -0.002 0.000 0.287 243 N C -0.637 174.979 175.510 0.177 0.000 1.016 243 N CA -0.368 52.755 53.050 0.121 0.000 0.871 243 N CB 1.724 40.273 38.487 0.104 0.000 1.299 243 N HN 0.417 nan 8.380 nan 0.000 0.482 244 S N 0.300 116.085 115.700 0.141 0.000 2.672 244 S HA 0.589 5.058 4.470 -0.002 0.000 0.276 244 S C -0.194 174.530 174.600 0.206 0.000 1.207 244 S CA -0.560 57.728 58.200 0.146 0.000 1.002 244 S CB 1.428 64.694 63.200 0.110 0.000 0.998 244 S HN 0.554 nan 8.310 nan 0.000 0.542 245 c N 2.426 121.176 118.600 0.249 0.000 2.505 245 c HA 0.649 5.217 4.570 -0.002 0.000 0.342 245 c C -1.450 172.831 174.090 0.319 0.000 1.121 245 c CA -0.580 55.920 56.329 0.284 0.000 1.306 245 c CB -0.148 42.586 42.510 0.374 0.000 1.897 245 c HN 0.908 nan 8.230 nan 0.000 0.446 246 Y N 3.758 124.133 120.300 0.124 0.000 2.429 246 Y HA 0.777 5.326 4.550 -0.002 0.000 0.342 246 Y C -0.152 175.803 175.900 0.092 0.000 1.004 246 Y CA -0.086 58.085 58.100 0.118 0.000 1.075 246 Y CB 1.753 40.282 38.460 0.116 0.000 1.214 246 Y HN 0.625 nan 8.280 nan 0.000 0.455 247 S N 3.521 119.057 115.700 -0.273 0.000 2.535 247 S HA 0.904 5.373 4.470 -0.002 0.000 0.272 247 S C -1.838 172.474 174.600 -0.480 0.000 1.149 247 S CA 0.027 58.126 58.200 -0.169 0.000 0.888 247 S CB 0.796 63.951 63.200 -0.074 0.000 1.110 247 S HN 1.296 nan 8.310 nan 0.000 0.463 248 A N 2.118 124.685 122.820 -0.421 0.000 2.604 248 A HA 0.987 5.305 4.320 -0.002 0.000 0.295 248 A C -0.125 176.933 177.584 -0.876 0.000 1.067 248 A CA -0.127 51.495 52.037 -0.691 0.000 0.683 248 A CB 1.154 19.893 19.000 -0.435 0.000 1.281 248 A HN 1.617 nan 8.150 nan 0.000 0.407 249 G N -0.470 107.557 108.800 -1.289 0.000 2.606 249 G HA2 0.585 4.544 3.960 -0.002 0.000 0.300 249 G HA3 0.585 4.544 3.960 -0.002 0.000 0.300 249 G C -1.544 173.318 174.900 -0.064 0.000 1.360 249 G CA -0.584 44.097 45.100 -0.697 0.000 0.783 249 G HN 0.778 nan 8.290 nan 0.000 0.484 250 I N 0.643 121.427 120.570 0.356 0.000 2.460 250 I HA 0.675 4.844 4.170 -0.002 0.000 0.298 250 I C 0.352 176.753 176.117 0.473 0.000 0.989 250 I CA -0.698 60.857 61.300 0.425 0.000 1.173 250 I CB 1.876 40.085 38.000 0.349 0.000 1.338 250 I HN 0.738 nan 8.210 nan 0.000 0.456 251 A N 4.741 127.823 122.820 0.435 0.000 2.572 251 A HA 0.678 4.996 4.320 -0.002 0.000 0.295 251 A C -1.167 176.627 177.584 0.351 0.000 1.072 251 A CA -0.760 51.475 52.037 0.330 0.000 0.691 251 A CB 1.830 20.954 19.000 0.207 0.000 1.291 251 A HN 0.600 nan 8.150 nan 0.000 0.404 252 K N 1.487 122.027 120.400 0.234 0.000 2.248 252 K HA 0.671 4.990 4.320 -0.002 0.000 0.281 252 K C -1.400 175.220 176.600 0.033 0.000 1.054 252 K CA 0.088 56.400 56.287 0.040 0.000 0.903 252 K CB 0.158 32.602 32.500 -0.092 0.000 1.077 252 K HN 0.558 nan 8.250 nan 0.000 0.474 253 L N 2.896 124.166 121.223 0.077 0.000 2.346 253 L HA 0.508 4.847 4.340 -0.002 0.000 0.274 253 L C -0.289 176.576 176.870 -0.009 0.000 1.007 253 L CA -1.188 53.645 54.840 -0.013 0.000 0.818 253 L CB 1.997 43.937 42.059 -0.198 0.000 1.284 253 L HN 0.651 nan 8.230 nan 0.000 0.424 254 E N 1.233 121.391 120.200 -0.070 0.000 2.214 254 E HA 0.135 4.484 4.350 -0.002 0.000 0.274 254 E C -0.650 175.879 176.600 -0.117 0.000 0.977 254 E CA -0.562 55.788 56.400 -0.085 0.000 0.827 254 E CB 1.394 31.016 29.700 -0.131 0.000 1.130 254 E HN 0.442 nan 8.360 nan 0.000 0.394 255 E N 2.209 122.355 120.200 -0.089 0.000 2.498 255 E HA 0.102 4.451 4.350 -0.002 0.000 0.252 255 E C 0.232 176.747 176.600 -0.142 0.000 1.025 255 E CA 1.106 57.457 56.400 -0.082 0.000 0.938 255 E CB -0.286 29.390 29.700 -0.039 0.000 0.947 255 E HN 0.782 nan 8.360 nan 0.000 0.478 256 G N 4.275 112.997 108.800 -0.131 0.000 2.284 256 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.201 256 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.201 256 G C -0.109 174.707 174.900 -0.140 0.000 0.998 256 G CA -0.082 44.937 45.100 -0.135 0.000 0.651 256 G HN 0.609 nan 8.290 nan 0.000 0.489 257 D N 1.336 121.642 120.400 -0.157 0.000 2.360 257 D HA 0.523 5.162 4.640 -0.002 0.000 0.242 257 D C 0.499 176.719 176.300 -0.134 0.000 1.184 257 D CA 0.459 54.374 54.000 -0.141 0.000 0.930 257 D CB 0.781 41.491 40.800 -0.149 0.000 1.161 257 D HN 0.540 nan 8.370 nan 0.000 0.447 258 E N 0.148 120.285 120.200 -0.104 0.000 2.293 258 E HA 0.468 4.816 4.350 -0.002 0.000 0.270 258 E C -0.674 175.892 176.600 -0.057 0.000 0.879 258 E CA -0.680 55.669 56.400 -0.086 0.000 0.756 258 E CB 2.087 31.754 29.700 -0.055 0.000 1.208 258 E HN 0.178 nan 8.360 nan 0.000 0.428 259 L N 2.775 123.973 121.223 -0.042 0.000 2.317 259 L HA 0.439 4.777 4.340 -0.002 0.000 0.281 259 L C -0.317 176.679 176.870 0.209 0.000 1.024 259 L CA -0.623 54.253 54.840 0.059 0.000 0.810 259 L CB 1.362 43.429 42.059 0.013 0.000 1.240 259 L HN 0.557 nan 8.230 nan 0.000 0.427 260 Q N 3.204 123.130 119.800 0.209 0.000 2.379 260 Q HA 0.623 4.962 4.340 -0.002 0.000 0.278 260 Q C -1.574 174.382 176.000 -0.074 0.000 1.068 260 Q CA -0.870 55.043 55.803 0.185 0.000 0.816 260 Q CB 2.984 31.842 28.738 0.199 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.947 123.003 121.223 -0.278 0.000 2.280 261 L HA 0.873 5.212 4.340 -0.002 0.000 0.287 261 L C -1.344 175.369 176.870 -0.261 0.000 1.023 261 L CA -0.518 54.056 54.840 -0.443 0.000 0.819 261 L CB 1.214 42.767 42.059 -0.844 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.376 129.000 122.820 -0.326 0.000 2.355 262 A HA 0.685 5.004 4.320 -0.002 0.000 0.317 262 A C -0.742 176.681 177.584 -0.268 0.000 1.094 262 A CA -0.577 51.086 52.037 -0.624 0.000 0.764 262 A CB 1.031 19.540 19.000 -0.818 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.181 124.601 120.570 -0.250 0.000 2.307 263 I HA 0.264 4.433 4.170 -0.002 0.000 0.287 263 I C -1.888 174.261 176.117 0.054 0.000 1.054 263 I CA -1.918 59.379 61.300 -0.004 0.000 1.218 263 I CB 1.749 39.776 38.000 0.045 0.000 1.398 263 I HN 0.438 nan 8.210 nan 0.000 0.475 264 P HA 0.118 nan 4.420 nan 0.000 0.235 264 P C -0.599 176.620 177.300 -0.135 0.000 1.765 264 P CA 0.133 63.211 63.100 -0.037 0.000 1.034 264 P CB -0.089 31.613 31.700 0.003 0.000 1.984 265 R N 0.828 121.271 120.500 -0.096 0.000 2.561 265 R HA 0.275 4.614 4.340 -0.002 0.000 0.266 265 R C -0.444 175.830 176.300 -0.043 0.000 1.091 265 R CA -0.745 55.312 56.100 -0.072 0.000 0.927 265 R CB 1.750 32.027 30.300 -0.038 0.000 1.240 265 R HN 0.246 nan 8.270 nan 0.000 0.449 266 E N 2.187 122.362 120.200 -0.041 0.000 2.344 266 E HA 0.000 4.349 4.350 -0.002 0.000 0.270 266 E C -0.032 176.570 176.600 0.004 0.000 1.021 266 E CA -0.058 56.333 56.400 -0.014 0.000 0.887 266 E CB 0.434 30.123 29.700 -0.018 0.000 0.997 266 E HN 0.393 nan 8.360 nan 0.000 0.429 267 N N 1.593 120.303 118.700 0.017 0.000 2.688 267 N HA -0.218 4.521 4.740 -0.002 0.000 0.258 267 N C -1.121 174.398 175.510 0.016 0.000 1.016 267 N CA 0.539 53.598 53.050 0.016 0.000 0.747 267 N CB -0.574 37.920 38.487 0.011 0.000 0.895 267 N HN 0.562 nan 8.380 nan 0.000 0.543 268 A N 1.313 124.146 122.820 0.021 0.000 2.483 268 A HA 0.125 4.444 4.320 -0.002 0.000 0.238 268 A C 0.675 178.278 177.584 0.031 0.000 1.070 268 A CA 0.266 52.328 52.037 0.042 0.000 0.770 268 A CB 0.382 19.424 19.000 0.071 0.000 1.008 268 A HN 0.342 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 0.421 4.759 4.340 -0.002 0.000 0.237 269 Q C -0.186 175.829 176.000 0.025 0.000 1.051 269 Q CA 0.171 55.993 55.803 0.032 0.000 0.874 269 Q CB 0.403 29.164 28.738 0.038 0.000 1.207 269 Q HN 0.721 nan 8.270 nan 0.000 0.508 270 I N -2.394 118.150 120.570 -0.044 0.000 3.170 270 I HA 0.690 4.859 4.170 -0.002 0.000 0.312 270 I C -0.093 175.958 176.117 -0.109 0.000 1.085 270 I CA -1.147 60.075 61.300 -0.131 0.000 0.999 270 I CB 2.124 39.969 38.000 -0.258 0.000 1.233 270 I HN 0.119 nan 8.210 nan 0.000 0.467 271 S N 1.341 116.963 115.700 -0.131 0.000 2.525 271 S HA 0.572 5.041 4.470 -0.002 0.000 0.290 271 S C 0.026 174.573 174.600 -0.088 0.000 1.152 271 S CA -0.784 57.370 58.200 -0.078 0.000 1.072 271 S CB 0.903 64.074 63.200 -0.048 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.188 124.377 121.223 -0.057 0.000 2.928 272 L HA 0.358 4.697 4.340 -0.002 0.000 0.246 272 L C -0.332 176.542 176.870 0.007 0.000 1.239 272 L CA -0.258 54.551 54.840 -0.052 0.000 1.035 272 L CB 0.029 42.047 42.059 -0.068 0.000 1.360 272 L HN 0.527 nan 8.230 nan 0.000 0.529 273 D N 0.668 121.086 120.400 0.030 0.000 2.304 273 D HA 0.109 4.748 4.640 -0.002 0.000 0.250 273 D C 1.232 177.608 176.300 0.126 0.000 1.107 273 D CA 0.119 54.160 54.000 0.067 0.000 0.885 273 D CB 2.287 43.124 40.800 0.062 0.000 1.192 273 D HN 0.167 nan 8.370 nan 0.000 0.436 274 G N 1.652 110.539 108.800 0.144 0.000 2.586 274 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.215 274 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.215 274 G C 0.823 175.877 174.900 0.257 0.000 1.128 274 G CA 0.300 45.527 45.100 0.212 0.000 0.774 274 G HN 0.501 nan 8.290 nan 0.000 0.543 275 D N -0.779 119.749 120.400 0.214 0.000 2.369 275 D HA 0.094 4.733 4.640 -0.002 0.000 0.211 275 D C 1.442 177.950 176.300 0.346 0.000 1.077 275 D CA -0.083 54.048 54.000 0.218 0.000 0.842 275 D CB 0.400 41.276 40.800 0.125 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.606 119.513 119.914 0.340 0.000 3.480 276 V HA 0.189 4.308 4.120 -0.002 0.000 0.263 276 V C -0.256 175.907 176.094 0.115 0.000 1.442 276 V CA 0.755 63.207 62.300 0.253 0.000 1.053 276 V CB 0.974 32.872 31.823 0.125 0.000 0.846 276 V HN 0.126 nan 8.190 nan 0.000 0.440 277 T N 2.973 117.631 114.554 0.172 0.000 2.963 277 T HA 0.607 4.956 4.350 -0.002 0.000 0.328 277 T C -0.974 173.924 174.700 0.330 0.000 1.048 277 T CA -0.183 61.936 62.100 0.033 0.000 1.033 277 T CB 0.491 69.344 68.868 -0.026 0.000 1.010 277 T HN 0.322 nan 8.240 nan 0.000 0.469 278 F N 1.126 121.242 119.950 0.276 0.000 2.664 278 F HA 0.934 5.460 4.527 -0.002 0.000 0.317 278 F C -1.715 174.075 175.800 -0.017 0.000 1.108 278 F CA -2.026 56.096 58.000 0.205 0.000 0.957 278 F CB 1.391 40.502 39.000 0.185 0.000 1.365 278 F HN 0.331 nan 8.300 nan 0.000 0.475 279 F N 0.628 120.352 119.950 -0.376 0.000 2.604 279 F HA 0.825 5.351 4.527 -0.002 0.000 0.316 279 F C -0.777 174.598 175.800 -0.708 0.000 1.136 279 F CA -1.096 56.485 58.000 -0.698 0.000 0.989 279 F CB 1.815 40.070 39.000 -1.241 0.000 1.258 279 F HN 0.998 nan 8.300 nan 0.000 0.451 280 G N 2.419 110.477 108.800 -1.237 0.000 2.660 280 G HA2 0.840 4.799 3.960 -0.002 0.000 0.290 280 G HA3 0.840 4.799 3.960 -0.002 0.000 0.290 280 G C -2.393 171.796 174.900 -1.184 0.000 1.432 280 G CA -0.369 43.971 45.100 -1.267 0.000 0.807 280 G HN 1.174 nan 8.290 nan 0.000 0.485 281 A N -0.535 121.962 122.820 -0.539 0.000 2.475 281 A HA 0.845 5.164 4.320 -0.002 0.000 0.301 281 A C -1.705 175.988 177.584 0.181 0.000 1.059 281 A CA -0.627 51.321 52.037 -0.149 0.000 0.710 281 A CB 2.099 20.955 19.000 -0.240 0.000 1.288 281 A HN 1.798 nan 8.150 nan 0.000 0.408 282 L N 0.849 122.306 121.223 0.391 0.000 2.410 282 L HA 0.647 4.986 4.340 -0.002 0.000 0.270 282 L C -0.343 176.718 176.870 0.318 0.000 0.983 282 L CA -0.363 54.697 54.840 0.368 0.000 0.822 282 L CB 1.799 44.107 42.059 0.416 0.000 1.285 282 L HN 0.700 nan 8.230 nan 0.000 0.409 283 K N 5.186 125.658 120.400 0.119 0.000 2.276 283 K HA 0.499 4.818 4.320 -0.002 0.000 0.285 283 K C -0.990 175.507 176.600 -0.172 0.000 1.062 283 K CA -0.481 55.612 56.287 -0.324 0.000 0.918 283 K CB 0.560 32.780 32.500 -0.467 0.000 1.055 283 K HN 0.753 nan 8.250 nan 0.000 0.477 284 L N 5.191 126.315 121.223 -0.164 0.000 2.417 284 L HA 0.214 4.553 4.340 -0.002 0.000 0.268 284 L C 0.631 177.459 176.870 -0.069 0.000 1.158 284 L CA -0.632 54.176 54.840 -0.053 0.000 0.819 284 L CB 0.446 42.515 42.059 0.017 0.000 1.112 284 L HN 0.593 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.200 121.223 -0.038 0.000 2.949 285 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502