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 1kd7_1_C 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 0.000 176.091 176.094 -0.006 0.000 1.182 142 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 142 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 143 T N -3.016 111.538 114.554 0.000 0.000 3.001 143 T HA 0.269 4.619 4.350 0.000 0.000 0.251 143 T C 0.677 175.384 174.700 0.012 0.000 1.040 143 T CA 0.673 62.777 62.100 0.006 0.000 0.985 143 T CB 0.270 69.146 68.868 0.014 0.000 1.011 143 T HN 0.898 nan 8.240 nan 0.000 0.509 144 Q N 1.921 121.725 119.800 0.007 0.000 2.417 144 Q HA -0.129 4.211 4.340 0.000 0.000 0.362 144 Q C -1.374 174.655 176.000 0.048 0.000 1.384 144 Q CA -0.016 55.793 55.803 0.010 0.000 1.017 144 Q CB -0.927 27.814 28.738 0.006 0.000 1.157 144 Q HN 0.581 nan 8.270 nan 0.000 0.313 145 D N 1.109 121.542 120.400 0.055 0.000 2.368 145 D HA 0.383 5.023 4.640 0.000 0.000 0.240 145 D C 0.554 176.944 176.300 0.149 0.000 1.169 145 D CA 0.750 54.812 54.000 0.102 0.000 0.906 145 D CB 0.633 41.495 40.800 0.104 0.000 1.187 145 D HN 0.605 nan 8.370 nan 0.000 0.435 146 C N -0.292 119.117 119.300 0.182 0.000 3.283 146 C HA 0.749 5.209 4.460 0.000 0.000 0.359 146 C C -1.117 173.909 174.990 0.060 0.000 1.160 146 C CA -1.153 57.979 59.018 0.190 0.000 1.232 146 C CB 0.075 27.992 27.740 0.296 0.000 1.571 146 C HN 0.695 nan 8.230 nan 0.000 0.522 147 L N 1.593 122.720 121.223 -0.160 0.000 2.422 147 L HA 0.789 5.129 4.340 0.000 0.000 0.264 147 L C -0.979 175.524 176.870 -0.611 0.000 0.984 147 L CA -0.085 54.475 54.840 -0.466 0.000 0.819 147 L CB 2.008 43.887 42.059 -0.300 0.000 1.330 147 L HN 1.024 nan 8.230 nan 0.000 0.410 148 Q N 3.423 122.698 119.800 -0.875 0.000 2.347 148 Q HA 0.558 4.899 4.340 0.000 0.000 0.271 148 Q C -2.033 173.730 176.000 -0.395 0.000 1.064 148 Q CA -0.778 54.679 55.803 -0.576 0.000 0.800 148 Q CB 2.178 30.660 28.738 -0.427 0.000 1.304 148 Q HN 0.564 nan 8.270 nan 0.000 0.438 149 L N 4.485 125.505 121.223 -0.339 0.000 2.334 149 L HA 0.634 4.974 4.340 0.000 0.000 0.273 149 L C -0.338 176.557 176.870 0.042 0.000 1.013 149 L CA -0.719 54.001 54.840 -0.201 0.000 0.816 149 L CB 1.730 43.487 42.059 -0.502 0.000 1.278 149 L HN 0.696 nan 8.230 nan 0.000 0.431 150 I N -0.619 120.143 120.570 0.320 0.000 2.730 150 I HA 0.844 5.015 4.170 0.000 0.000 0.298 150 I C 0.132 176.599 176.117 0.582 0.000 1.089 150 I CA -1.183 60.400 61.300 0.472 0.000 1.041 150 I CB 2.042 40.216 38.000 0.291 0.000 1.235 150 I HN 0.621 nan 8.210 nan 0.000 0.423 151 A N 3.020 126.138 122.820 0.497 0.000 2.561 151 A HA 0.038 4.358 4.320 0.000 0.000 0.234 151 A C -0.169 177.468 177.584 0.087 0.000 1.055 151 A CA 0.357 52.472 52.037 0.131 0.000 0.756 151 A CB -0.112 18.889 19.000 0.002 0.000 0.986 151 A HN 0.810 nan 8.150 nan 0.000 0.505 152 D N 1.671 122.067 120.400 -0.008 0.000 2.428 152 D HA 0.269 4.909 4.640 0.000 0.000 0.221 152 D C 1.229 177.516 176.300 -0.022 0.000 1.123 152 D CA 0.367 54.372 54.000 0.009 0.000 0.869 152 D CB 0.448 41.250 40.800 0.003 0.000 1.032 152 D HN 0.417 nan 8.370 nan 0.000 0.506 153 S N 2.327 118.027 115.700 0.000 0.000 2.595 153 S HA -0.097 4.373 4.470 0.000 0.000 0.235 153 S C 1.347 175.941 174.600 -0.009 0.000 0.974 153 S CA 0.231 58.426 58.200 -0.009 0.000 0.942 153 S CB 0.167 63.371 63.200 0.007 0.000 0.766 153 S HN 0.380 nan 8.310 nan 0.000 0.536 154 E N 1.155 121.352 120.200 -0.005 0.000 2.340 154 E HA 0.185 4.536 4.350 0.000 0.000 0.194 154 E C -0.049 176.544 176.600 -0.012 0.000 0.996 154 E CA 0.486 56.884 56.400 -0.004 0.000 0.869 154 E CB 0.384 30.087 29.700 0.006 0.000 0.835 154 E HN 0.467 nan 8.360 nan 0.000 0.493 155 T N 2.514 117.054 114.554 -0.024 0.000 2.855 155 T HA 0.409 4.759 4.350 0.000 0.000 0.281 155 T C -2.593 172.080 174.700 -0.045 0.000 1.007 155 T CA -1.573 60.509 62.100 -0.031 0.000 1.009 155 T CB 1.755 70.602 68.868 -0.035 0.000 0.983 155 T HN -0.004 nan 8.240 nan 0.000 0.455 156 P HA 0.158 nan 4.420 nan 0.000 0.274 156 P C 0.084 177.353 177.300 -0.052 0.000 1.231 156 P CA -0.399 62.678 63.100 -0.038 0.000 0.790 156 P CB 0.193 31.879 31.700 -0.023 0.000 0.951 157 T N -0.132 114.388 114.554 -0.057 0.000 2.932 157 T HA 0.243 4.593 4.350 0.000 0.000 0.312 157 T C 0.617 175.307 174.700 -0.017 0.000 1.071 157 T CA -0.453 61.609 62.100 -0.064 0.000 1.128 157 T CB -0.215 68.613 68.868 -0.067 0.000 0.984 157 T HN 0.211 nan 8.240 nan 0.000 0.549 158 I N 2.796 123.376 120.570 0.016 0.000 2.371 158 I HA 0.196 4.366 4.170 0.000 0.000 0.290 158 I C 0.531 176.746 176.117 0.163 0.000 1.028 158 I CA -0.733 60.613 61.300 0.077 0.000 1.345 158 I CB 0.922 38.973 38.000 0.085 0.000 1.407 158 I HN 0.512 nan 8.210 nan 0.000 0.501 159 Q N 6.862 126.734 119.800 0.119 0.000 2.271 159 Q HA 0.517 4.858 4.340 0.000 0.000 0.258 159 Q C -0.730 175.365 176.000 0.157 0.000 0.936 159 Q CA -0.501 55.384 55.803 0.136 0.000 0.909 159 Q CB 2.381 31.162 28.738 0.071 0.000 1.253 159 Q HN 0.514 nan 8.270 nan 0.000 0.440 160 K N -0.066 120.476 120.400 0.238 0.000 2.592 160 K HA 0.351 4.671 4.320 0.000 0.000 0.265 160 K C -0.259 176.463 176.600 0.203 0.000 1.006 160 K CA 0.193 56.595 56.287 0.192 0.000 0.907 160 K CB 0.895 33.480 32.500 0.141 0.000 1.309 160 K HN 0.694 nan 8.250 nan 0.000 0.452 161 G N 2.935 111.771 108.800 0.059 0.000 2.295 161 G HA2 -0.307 3.653 3.960 0.000 0.000 0.287 161 G HA3 -0.307 3.653 3.960 0.000 0.000 0.287 161 G C 0.338 175.161 174.900 -0.127 0.000 1.055 161 G CA 1.330 46.402 45.100 -0.045 0.000 0.922 161 G HN 1.422 nan 8.290 nan 0.000 0.503 162 S N -3.365 112.318 115.700 -0.029 0.000 2.829 162 S HA -0.277 4.194 4.470 0.000 0.000 0.267 162 S C 0.831 175.489 174.600 0.097 0.000 1.293 162 S CA 2.043 60.235 58.200 -0.012 0.000 1.375 162 S CB -1.143 62.010 63.200 -0.078 0.000 1.700 162 S HN 1.420 nan 8.310 nan 0.000 0.668 163 Y N 1.079 121.384 120.300 0.009 0.000 2.480 163 Y HA 0.696 5.246 4.550 0.000 0.000 0.323 163 Y C 0.947 176.759 175.900 -0.146 0.000 1.267 163 Y CA -0.539 57.485 58.100 -0.126 0.000 1.336 163 Y CB 1.056 39.377 38.460 -0.232 0.000 1.361 163 Y HN 0.207 nan 8.280 nan 0.000 0.518 164 T N 1.797 116.221 114.554 -0.217 0.000 2.928 164 T HA 0.653 5.003 4.350 0.000 0.000 0.296 164 T C -1.677 172.742 174.700 -0.468 0.000 1.000 164 T CA -0.409 61.588 62.100 -0.171 0.000 0.989 164 T CB -0.173 68.645 68.868 -0.082 0.000 1.005 164 T HN 0.221 nan 8.240 nan 0.000 0.442 165 F N 3.526 123.440 119.950 -0.060 0.000 2.480 165 F HA 0.632 5.160 4.527 0.000 0.000 0.329 165 F C 0.506 176.151 175.800 -0.257 0.000 1.091 165 F CA -1.064 56.859 58.000 -0.127 0.000 0.972 165 F CB 1.709 40.667 39.000 -0.070 0.000 1.150 165 F HN 0.433 nan 8.300 nan 0.000 0.467 166 V N 1.936 121.663 119.914 -0.312 0.000 2.686 166 V HA 0.586 4.706 4.120 0.000 0.000 0.295 166 V C -2.701 172.895 176.094 -0.830 0.000 1.057 166 V CA -2.389 59.538 62.300 -0.621 0.000 1.012 166 V CB 1.259 32.522 31.823 -0.933 0.000 1.006 166 V HN 0.526 nan 8.190 nan 0.000 0.477 167 P HA 0.272 nan 4.420 nan 0.000 0.276 167 P C -1.264 175.794 177.300 -0.403 0.000 1.264 167 P CA 0.276 63.160 63.100 -0.360 0.000 0.769 167 P CB 0.087 31.676 31.700 -0.185 0.000 0.840 168 W N 3.892 125.216 121.300 0.041 0.000 2.449 168 W HA 0.576 5.236 4.660 0.001 0.000 0.331 168 W C -0.119 176.422 176.519 0.036 0.000 1.119 168 W CA -0.763 56.612 57.345 0.049 0.000 1.240 168 W CB 1.053 30.556 29.460 0.072 0.000 1.251 168 W HN 0.148 nan 8.180 nan 0.000 0.576 169 L N 3.265 124.700 121.223 0.353 0.000 2.385 169 L HA 0.406 4.747 4.340 0.000 0.000 0.273 169 L C -0.722 176.248 176.870 0.168 0.000 0.990 169 L CA -1.365 53.594 54.840 0.198 0.000 0.821 169 L CB 1.445 43.596 42.059 0.154 0.000 1.279 169 L HN 0.286 nan 8.230 nan 0.000 0.412 170 L N 3.258 124.541 121.223 0.099 0.000 2.530 170 L HA 0.082 4.423 4.340 0.000 0.000 0.273 170 L C 1.223 178.123 176.870 0.050 0.000 1.141 170 L CA 0.873 55.736 54.840 0.038 0.000 0.905 170 L CB 1.080 43.149 42.059 0.016 0.000 1.202 170 L HN 0.795 nan 8.230 nan 0.000 0.473 171 S N 5.537 121.252 115.700 0.024 0.000 2.345 171 S HA 0.053 4.523 4.470 0.000 0.000 0.220 171 S C 0.274 174.992 174.600 0.198 0.000 1.031 171 S CA 1.142 59.404 58.200 0.104 0.000 0.996 171 S CB -0.126 63.137 63.200 0.104 0.000 0.882 171 S HN 0.727 nan 8.310 nan 0.000 0.445 172 F N -0.779 119.182 119.950 0.019 0.000 2.746 172 F HA 0.660 5.187 4.527 0.000 0.000 0.311 172 F C -1.336 174.468 175.800 0.006 0.000 1.135 172 F CA -1.313 56.696 58.000 0.014 0.000 0.954 172 F CB 0.960 39.969 39.000 0.015 0.000 1.276 172 F HN 0.016 nan 8.300 nan 0.000 0.440 173 K N 2.918 123.409 120.400 0.152 0.000 2.443 173 K HA 0.637 4.957 4.320 0.000 0.000 0.252 173 K C -1.708 175.041 176.600 0.248 0.000 0.933 173 K CA -0.842 55.475 56.287 0.049 0.000 0.792 173 K CB 2.069 34.572 32.500 0.005 0.000 1.185 173 K HN 1.000 nan 8.250 nan 0.000 0.425 174 R N 3.179 123.829 120.500 0.250 0.000 2.473 174 R HA 0.457 4.797 4.340 0.000 0.000 0.303 174 R C -0.883 175.500 176.300 0.138 0.000 1.002 174 R CA 0.224 56.459 56.100 0.224 0.000 0.884 174 R CB 1.285 31.767 30.300 0.302 0.000 1.173 174 R HN 0.961 nan 8.270 nan 0.000 0.464 175 G N 1.309 110.165 108.800 0.093 0.000 2.525 175 G HA2 -0.258 3.702 3.960 0.000 0.000 0.685 175 G HA3 -0.258 3.702 3.960 0.000 0.000 0.685 175 G C 0.290 175.224 174.900 0.058 0.000 1.290 175 G CA -0.184 44.959 45.100 0.071 0.000 0.915 175 G HN 0.604 nan 8.290 nan 0.000 0.548 176 S N -0.114 115.617 115.700 0.053 0.000 2.356 176 S HA 0.522 4.992 4.470 0.000 0.000 0.219 176 S C 1.759 176.390 174.600 0.052 0.000 1.036 176 S CA 1.934 60.160 58.200 0.044 0.000 0.965 176 S CB -0.490 62.734 63.200 0.039 0.000 0.864 176 S HN 2.378 nan 8.310 nan 0.000 0.471 177 A N 2.156 125.024 122.820 0.081 0.000 2.466 177 A HA 0.515 4.835 4.320 0.000 0.000 0.238 177 A C -0.035 177.605 177.584 0.093 0.000 1.074 177 A CA -0.366 51.742 52.037 0.117 0.000 0.774 177 A CB -0.675 18.460 19.000 0.225 0.000 1.015 177 A HN 0.845 nan 8.150 nan 0.000 0.498 178 L N 0.062 121.305 121.223 0.033 0.000 2.619 178 L HA -0.151 4.189 4.340 0.000 0.000 0.533 178 L C 0.108 176.944 176.870 -0.057 0.000 1.002 178 L CA 1.923 56.735 54.840 -0.047 0.000 1.266 178 L CB -1.475 40.580 42.059 -0.008 0.000 1.549 178 L HN 1.114 nan 8.230 nan 0.000 0.778 179 E N 1.523 121.671 120.200 -0.088 0.000 2.412 179 E HA 0.582 4.932 4.350 0.000 0.000 0.279 179 E C -0.926 175.619 176.600 -0.091 0.000 0.984 179 E CA -1.147 55.209 56.400 -0.073 0.000 0.788 179 E CB 1.967 31.643 29.700 -0.040 0.000 1.277 179 E HN 0.464 nan 8.360 nan 0.000 0.455 180 E N 1.599 121.754 120.200 -0.076 0.000 2.223 180 E HA 0.085 4.435 4.350 0.000 0.000 0.282 180 E C -0.234 176.347 176.600 -0.031 0.000 1.046 180 E CA -0.222 56.142 56.400 -0.061 0.000 0.857 180 E CB 1.035 30.711 29.700 -0.039 0.000 1.055 180 E HN 0.463 nan 8.360 nan 0.000 0.409 181 K N 3.491 123.875 120.400 -0.027 0.000 3.215 181 K HA 0.077 4.397 4.320 0.000 0.000 0.171 181 K C -0.196 176.405 176.600 0.001 0.000 1.127 181 K CA 0.665 56.941 56.287 -0.018 0.000 1.421 181 K CB 0.336 32.819 32.500 -0.029 0.000 1.962 181 K HN 0.499 nan 8.250 nan 0.000 0.478 182 E N 1.188 121.390 120.200 0.003 0.000 2.731 182 E HA 0.173 4.524 4.350 0.000 0.000 0.220 182 E C -1.036 175.585 176.600 0.034 0.000 1.087 182 E CA -0.142 56.262 56.400 0.007 0.000 1.020 182 E CB 0.055 29.743 29.700 -0.019 0.000 1.339 182 E HN 0.524 nan 8.360 nan 0.000 0.444 183 N N 2.317 121.070 118.700 0.088 0.000 2.782 183 N HA -0.202 4.539 4.740 0.000 0.000 0.251 183 N C -1.304 174.376 175.510 0.284 0.000 1.101 183 N CA 1.446 54.619 53.050 0.206 0.000 0.764 183 N CB -0.589 37.982 38.487 0.140 0.000 1.122 183 N HN 0.461 nan 8.380 nan 0.000 0.561 184 K N -0.610 119.878 120.400 0.148 0.000 2.509 184 K HA 0.540 4.861 4.320 0.000 0.000 0.266 184 K C -0.580 176.026 176.600 0.010 0.000 0.987 184 K CA -1.003 55.364 56.287 0.135 0.000 0.868 184 K CB 1.445 34.003 32.500 0.097 0.000 1.421 184 K HN 0.037 nan 8.250 nan 0.000 0.444 185 I N 2.124 122.663 120.570 -0.051 0.000 2.352 185 I HA 0.107 4.278 4.170 0.000 0.000 0.290 185 I C -0.575 175.444 176.117 -0.163 0.000 1.036 185 I CA -0.923 60.260 61.300 -0.195 0.000 1.336 185 I CB 0.829 38.589 38.000 -0.401 0.000 1.407 185 I HN 0.364 nan 8.210 nan 0.000 0.497 186 L N 8.779 129.912 121.223 -0.150 0.000 2.272 186 L HA 0.416 4.756 4.340 0.000 0.000 0.289 186 L C -0.347 176.420 176.870 -0.172 0.000 1.032 186 L CA -0.289 54.469 54.840 -0.137 0.000 0.810 186 L CB 1.411 43.415 42.059 -0.091 0.000 1.205 186 L HN 0.267 nan 8.230 nan 0.000 0.422 187 V N 6.816 126.602 119.914 -0.213 0.000 2.455 187 V HA 0.254 4.374 4.120 0.000 0.000 0.273 187 V C 1.050 177.072 176.094 -0.119 0.000 1.045 187 V CA -0.315 61.836 62.300 -0.248 0.000 0.976 187 V CB 0.781 32.395 31.823 -0.349 0.000 0.993 187 V HN 0.766 nan 8.190 nan 0.000 0.475 188 K N 2.697 123.068 120.400 -0.048 0.000 2.348 188 K HA 0.264 4.584 4.320 0.000 0.000 0.194 188 K C 0.229 176.850 176.600 0.035 0.000 1.052 188 K CA 0.411 56.695 56.287 -0.006 0.000 1.004 188 K CB 0.698 33.202 32.500 0.006 0.000 0.873 188 K HN 0.719 nan 8.250 nan 0.000 0.523 189 E N 1.218 121.477 120.200 0.099 0.000 2.244 189 E HA 0.075 4.425 4.350 0.000 0.000 0.260 189 E C -0.866 175.856 176.600 0.204 0.000 0.884 189 E CA -0.342 56.134 56.400 0.128 0.000 0.777 189 E CB 1.910 31.688 29.700 0.131 0.000 1.197 189 E HN -0.076 nan 8.360 nan 0.000 0.416 190 T N 1.511 116.140 114.554 0.124 0.000 2.946 190 T HA 0.451 4.801 4.350 0.000 0.000 0.311 190 T C 0.468 175.269 174.700 0.168 0.000 1.063 190 T CA 0.779 62.961 62.100 0.136 0.000 1.139 190 T CB 0.552 69.450 68.868 0.050 0.000 0.994 190 T HN 0.707 nan 8.240 nan 0.000 0.547 191 G N 2.517 111.446 108.800 0.215 0.000 2.336 191 G HA2 0.349 4.310 3.960 0.000 0.000 0.286 191 G HA3 0.349 4.310 3.960 0.000 0.000 0.286 191 G C -2.007 172.880 174.900 -0.021 0.000 1.269 191 G CA -0.971 44.163 45.100 0.056 0.000 0.873 191 G HN 0.676 nan 8.290 nan 0.000 0.494 192 Y N -0.278 119.964 120.300 -0.097 0.000 2.323 192 Y HA 0.743 5.293 4.550 0.000 0.000 0.331 192 Y C -0.225 175.558 175.900 -0.195 0.000 1.092 192 Y CA -0.113 57.989 58.100 0.002 0.000 1.150 192 Y CB 1.464 39.926 38.460 0.003 0.000 1.200 192 Y HN 0.350 nan 8.280 nan 0.000 0.472 193 F N 2.848 122.923 119.950 0.208 0.000 2.565 193 F HA 0.346 4.873 4.527 0.000 0.000 0.313 193 F C -0.870 175.082 175.800 0.252 0.000 1.091 193 F CA -1.366 56.748 58.000 0.190 0.000 0.915 193 F CB 1.300 40.351 39.000 0.085 0.000 1.208 193 F HN 0.271 nan 8.300 nan 0.000 0.453 194 F N 4.823 124.948 119.950 0.290 0.000 2.411 194 F HA 0.700 5.227 4.527 0.000 0.000 0.355 194 F C -0.822 175.140 175.800 0.270 0.000 1.117 194 F CA -0.995 57.143 58.000 0.230 0.000 1.139 194 F CB 0.256 39.362 39.000 0.176 0.000 1.120 194 F HN 0.263 nan 8.300 nan 0.000 0.493 195 I N 7.929 128.296 120.570 -0.338 0.000 2.433 195 I HA 0.348 4.518 4.170 0.000 0.000 0.292 195 I C -1.288 174.552 176.117 -0.462 0.000 1.001 195 I CA -1.070 60.068 61.300 -0.270 0.000 1.119 195 I CB 1.683 39.712 38.000 0.048 0.000 1.289 195 I HN 0.580 nan 8.210 nan 0.000 0.438 196 Y N 3.076 123.134 120.300 -0.404 0.000 2.524 196 Y HA 0.940 5.490 4.550 0.000 0.000 0.347 196 Y C -0.472 175.374 175.900 -0.091 0.000 1.005 196 Y CA -1.506 56.358 58.100 -0.393 0.000 1.025 196 Y CB 1.779 40.035 38.460 -0.340 0.000 1.275 196 Y HN 0.582 nan 8.280 nan 0.000 0.460 197 G N 1.887 110.601 108.800 -0.143 0.000 2.766 197 G HA2 0.503 4.463 3.960 0.000 0.000 0.297 197 G HA3 0.503 4.463 3.960 0.000 0.000 0.297 197 G C -2.493 172.327 174.900 -0.133 0.000 1.431 197 G CA -0.937 44.136 45.100 -0.045 0.000 1.042 197 G HN 0.886 nan 8.290 nan 0.000 0.542 198 Q N 0.345 119.901 119.800 -0.408 0.000 2.359 198 Q HA 0.714 5.054 4.340 0.000 0.000 0.274 198 Q C -1.862 173.787 176.000 -0.586 0.000 1.074 198 Q CA -0.964 54.571 55.803 -0.447 0.000 0.810 198 Q CB 3.214 31.621 28.738 -0.552 0.000 1.342 198 Q HN 1.068 nan 8.270 nan 0.000 0.427 199 V N 3.844 123.411 119.914 -0.578 0.000 2.888 199 V HA 0.578 4.699 4.120 0.000 0.000 0.309 199 V C -2.024 173.667 176.094 -0.672 0.000 1.114 199 V CA -0.897 61.010 62.300 -0.655 0.000 0.940 199 V CB 1.950 33.241 31.823 -0.887 0.000 1.021 199 V HN 0.823 nan 8.190 nan 0.000 0.426 200 L N 7.343 128.273 121.223 -0.489 0.000 2.268 200 L HA 0.587 4.928 4.340 0.000 0.000 0.289 200 L C -1.093 175.533 176.870 -0.407 0.000 1.064 200 L CA -0.090 54.548 54.840 -0.337 0.000 0.824 200 L CB 0.144 42.119 42.059 -0.141 0.000 1.202 200 L HN 0.695 nan 8.230 nan 0.000 0.433 201 Y N 3.248 123.526 120.300 -0.036 0.000 2.359 201 Y HA 0.304 4.854 4.550 0.000 0.000 0.334 201 Y C 1.477 177.363 175.900 -0.023 0.000 1.058 201 Y CA -0.065 58.012 58.100 -0.037 0.000 1.244 201 Y CB 1.237 39.677 38.460 -0.033 0.000 1.187 201 Y HN 0.662 nan 8.280 nan 0.000 0.510 202 T N 1.151 115.771 114.554 0.110 0.000 3.200 202 T HA 0.059 4.409 4.350 0.000 0.000 0.284 202 T C -0.462 174.276 174.700 0.063 0.000 1.009 202 T CA -0.284 61.853 62.100 0.062 0.000 0.907 202 T CB -0.443 68.438 68.868 0.022 0.000 1.120 202 T HN 0.627 nan 8.240 nan 0.000 0.534 203 D N 1.750 122.203 120.400 0.089 0.000 2.253 203 D HA 0.218 4.858 4.640 0.000 0.000 0.249 203 D C 0.795 177.122 176.300 0.045 0.000 1.049 203 D CA -0.462 53.574 54.000 0.059 0.000 0.929 203 D CB 1.538 42.374 40.800 0.060 0.000 1.176 203 D HN 0.401 nan 8.370 nan 0.000 0.437 204 K N 0.293 120.715 120.400 0.038 0.000 2.493 204 K HA 0.131 4.452 4.320 0.000 0.000 0.207 204 K C 0.370 177.000 176.600 0.051 0.000 1.033 204 K CA -0.571 55.738 56.287 0.038 0.000 1.161 204 K CB -0.203 32.317 32.500 0.033 0.000 0.873 204 K HN 0.343 nan 8.250 nan 0.000 0.491 205 T N -1.303 113.286 114.554 0.058 0.000 2.898 205 T HA -0.020 4.330 4.350 0.000 0.000 0.301 205 T C 1.384 176.185 174.700 0.167 0.000 1.049 205 T CA -0.487 61.690 62.100 0.128 0.000 1.095 205 T CB 0.251 69.206 68.868 0.145 0.000 0.976 205 T HN 0.418 nan 8.240 nan 0.000 0.539 206 Y N 1.630 121.911 120.300 -0.031 0.000 2.133 206 Y HA -0.007 4.543 4.550 0.000 0.000 0.279 206 Y C 0.614 176.487 175.900 -0.045 0.000 1.209 206 Y CA 0.525 58.607 58.100 -0.031 0.000 1.152 206 Y CB -0.507 37.937 38.460 -0.027 0.000 0.961 206 Y HN 0.938 nan 8.280 nan 0.000 0.512 207 A N 0.841 123.228 122.820 -0.722 0.000 2.547 207 A HA 0.675 4.995 4.320 0.000 0.000 0.297 207 A C -0.934 176.329 177.584 -0.535 0.000 1.056 207 A CA -1.021 50.598 52.037 -0.698 0.000 0.688 207 A CB 1.414 19.840 19.000 -0.957 0.000 1.282 207 A HN 0.218 nan 8.150 nan 0.000 0.400 208 M N 0.581 119.890 119.600 -0.486 0.000 2.727 208 M HA 0.875 5.355 4.480 0.000 0.000 0.300 208 M C 0.335 176.153 176.300 -0.803 0.000 1.246 208 M CA -0.123 54.772 55.300 -0.676 0.000 0.835 208 M CB 1.816 33.882 32.600 -0.890 0.000 1.755 208 M HN 1.658 nan 8.290 nan 0.000 0.473 209 G N 0.252 108.495 108.800 -0.929 0.000 2.316 209 G HA2 0.477 4.437 3.960 0.000 0.000 0.296 209 G HA3 0.477 4.437 3.960 0.000 0.000 0.296 209 G C -1.874 173.011 174.900 -0.025 0.000 1.399 209 G CA -0.771 44.084 45.100 -0.408 0.000 0.833 209 G HN 1.020 nan 8.290 nan 0.000 0.565 210 H N -1.394 117.658 119.070 -0.030 0.000 2.907 210 H HA 0.809 5.365 4.556 0.000 0.000 0.361 210 H C -1.331 173.916 175.328 -0.134 0.000 1.194 210 H CA -1.251 54.746 56.048 -0.086 0.000 1.152 210 H CB 1.549 31.291 29.762 -0.034 0.000 1.867 210 H HN 0.548 nan 8.280 nan 0.000 0.561 211 L N 1.741 122.880 121.223 -0.140 0.000 2.356 211 L HA 0.456 4.797 4.340 0.000 0.000 0.277 211 L C -0.128 176.660 176.870 -0.136 0.000 0.996 211 L CA -0.734 53.997 54.840 -0.181 0.000 0.822 211 L CB 2.072 44.008 42.059 -0.206 0.000 1.256 211 L HN 0.432 nan 8.230 nan 0.000 0.413 212 I N 3.426 123.934 120.570 -0.103 0.000 2.291 212 I HA 0.234 4.404 4.170 0.000 0.000 0.290 212 I C -0.101 175.967 176.117 -0.082 0.000 1.050 212 I CA -0.126 61.142 61.300 -0.053 0.000 1.245 212 I CB 0.894 38.967 38.000 0.121 0.000 1.405 212 I HN 0.659 nan 8.210 nan 0.000 0.478 213 Q N 5.986 125.753 119.800 -0.055 0.000 2.248 213 Q HA 0.553 4.893 4.340 0.000 0.000 0.263 213 Q C -0.362 175.620 176.000 -0.029 0.000 1.007 213 Q CA -0.952 54.820 55.803 -0.052 0.000 0.877 213 Q CB 2.571 31.303 28.738 -0.010 0.000 1.315 213 Q HN 0.472 nan 8.270 nan 0.000 0.454 214 R N 1.489 121.951 120.500 -0.062 0.000 2.343 214 R HA 0.261 4.602 4.340 0.000 0.000 0.320 214 R C -1.078 175.193 176.300 -0.049 0.000 0.956 214 R CA -0.464 55.595 56.100 -0.068 0.000 0.836 214 R CB 0.939 31.175 30.300 -0.108 0.000 1.151 214 R HN 0.445 nan 8.270 nan 0.000 0.450 215 K N 4.694 125.067 120.400 -0.045 0.000 2.266 215 K HA 0.184 4.504 4.320 0.000 0.000 0.274 215 K C -0.675 175.883 176.600 -0.070 0.000 1.090 215 K CA -0.374 55.890 56.287 -0.038 0.000 0.925 215 K CB 0.739 33.223 32.500 -0.026 0.000 1.225 215 K HN 0.468 nan 8.250 nan 0.000 0.458 216 K N 2.201 122.560 120.400 -0.070 0.000 2.270 216 K HA 0.034 4.355 4.320 0.000 0.000 0.276 216 K C 1.298 177.832 176.600 -0.109 0.000 1.023 216 K CA -0.368 55.860 56.287 -0.098 0.000 0.955 216 K CB 1.312 33.766 32.500 -0.077 0.000 0.975 216 K HN 0.379 nan 8.250 nan 0.000 0.471 217 V N -1.072 118.723 119.914 -0.199 0.000 2.788 217 V HA -0.017 4.103 4.120 0.000 0.000 0.251 217 V C 0.492 176.506 176.094 -0.133 0.000 1.068 217 V CA 0.720 62.887 62.300 -0.222 0.000 1.090 217 V CB -0.409 31.184 31.823 -0.384 0.000 0.710 217 V HN 0.566 nan 8.190 nan 0.000 0.467 218 H N 0.981 120.009 119.070 -0.070 0.000 2.641 218 H HA 0.701 5.257 4.556 0.001 0.000 0.295 218 H C -0.596 174.670 175.328 -0.103 0.000 1.070 218 H CA -0.605 55.389 56.048 -0.089 0.000 1.257 218 H CB 1.432 31.119 29.762 -0.126 0.000 1.393 218 H HN 0.205 nan 8.280 nan 0.000 0.464 219 V N 6.248 126.205 119.914 0.071 0.000 2.325 219 V HA 0.108 4.229 4.120 0.000 0.000 0.280 219 V C 0.505 176.674 176.094 0.126 0.000 1.016 219 V CA -0.459 61.874 62.300 0.055 0.000 0.818 219 V CB -0.172 31.682 31.823 0.052 0.000 1.019 219 V HN 0.482 nan 8.190 nan 0.000 0.434 220 F N 5.107 125.073 119.950 0.027 0.000 2.195 220 F HA -0.103 4.424 4.527 0.000 0.000 0.302 220 F C 1.912 177.717 175.800 0.007 0.000 1.249 220 F CA 2.818 60.825 58.000 0.011 0.000 1.254 220 F CB -0.947 38.057 39.000 0.007 0.000 0.917 220 F HN 0.577 nan 8.300 nan 0.000 0.566 221 G N -1.744 107.196 108.800 0.234 0.000 2.573 221 G HA2 0.064 4.025 3.960 0.000 0.000 0.178 221 G HA3 0.064 4.025 3.960 0.000 0.000 0.178 221 G C 0.221 175.163 174.900 0.070 0.000 1.706 221 G CA 0.448 45.605 45.100 0.095 0.000 0.760 221 G HN 0.315 nan 8.290 nan 0.000 0.778 222 D N 1.513 121.939 120.400 0.045 0.000 2.349 222 D HA 0.074 4.714 4.640 0.000 0.000 0.224 222 D C 0.510 176.840 176.300 0.049 0.000 1.029 222 D CA -0.017 54.003 54.000 0.034 0.000 0.879 222 D CB -0.278 40.530 40.800 0.014 0.000 0.906 222 D HN 0.442 nan 8.370 nan 0.000 0.528 223 E N 0.451 120.701 120.200 0.084 0.000 2.438 223 E HA 0.124 4.474 4.350 0.000 0.000 0.261 223 E C -0.054 176.584 176.600 0.064 0.000 1.103 223 E CA -0.437 56.019 56.400 0.094 0.000 0.959 223 E CB 0.783 30.583 29.700 0.167 0.000 0.958 223 E HN 0.108 nan 8.360 nan 0.000 0.447 224 L N 1.400 122.653 121.223 0.050 0.000 2.416 224 L HA -0.001 4.339 4.340 0.000 0.000 0.272 224 L C 1.389 178.274 176.870 0.026 0.000 1.161 224 L CA 0.369 55.229 54.840 0.032 0.000 0.845 224 L CB 0.454 42.527 42.059 0.024 0.000 1.119 224 L HN 0.538 nan 8.230 nan 0.000 0.464 225 S N 1.569 117.281 115.700 0.019 0.000 2.483 225 S HA 0.239 4.709 4.470 0.000 0.000 0.221 225 S C 0.417 175.015 174.600 -0.003 0.000 1.030 225 S CA -0.187 58.017 58.200 0.007 0.000 0.925 225 S CB -0.003 63.203 63.200 0.009 0.000 0.795 225 S HN 0.378 nan 8.310 nan 0.000 0.511 226 L N 3.429 124.658 121.223 0.009 0.000 2.298 226 L HA 0.686 5.027 4.340 0.000 0.000 0.284 226 L C -0.789 176.083 176.870 0.003 0.000 1.013 226 L CA -0.762 54.085 54.840 0.011 0.000 0.824 226 L CB 1.715 43.801 42.059 0.044 0.000 1.221 226 L HN 0.251 nan 8.230 nan 0.000 0.418 227 V N 1.394 121.293 119.914 -0.024 0.000 2.735 227 V HA 0.760 4.880 4.120 0.000 0.000 0.310 227 V C -0.051 175.996 176.094 -0.079 0.000 1.061 227 V CA -0.223 62.051 62.300 -0.044 0.000 0.913 227 V CB 1.571 33.360 31.823 -0.058 0.000 1.005 227 V HN 0.837 nan 8.190 nan 0.000 0.428 228 T N 2.870 117.370 114.554 -0.090 0.000 2.771 228 T HA 0.465 4.816 4.350 0.000 0.000 0.291 228 T C 0.666 175.217 174.700 -0.248 0.000 0.954 228 T CA -0.428 61.587 62.100 -0.141 0.000 1.045 228 T CB 1.142 69.944 68.868 -0.110 0.000 0.917 228 T HN 0.527 nan 8.240 nan 0.000 0.484 229 L N 3.200 124.172 121.223 -0.418 0.000 2.034 229 L HA 0.422 4.762 4.340 0.000 0.000 0.203 229 L C 0.328 176.553 176.870 -1.075 0.000 1.074 229 L CA 1.331 55.648 54.840 -0.873 0.000 0.748 229 L CB -0.897 40.410 42.059 -1.254 0.000 0.905 229 L HN 0.766 nan 8.230 nan 0.000 0.439 230 F N -1.278 118.634 119.950 -0.064 0.000 2.613 230 F HA 0.619 5.146 4.527 0.000 0.000 0.314 230 F C 0.110 175.822 175.800 -0.146 0.000 1.075 230 F CA -1.225 56.722 58.000 -0.088 0.000 0.945 230 F CB 1.386 40.331 39.000 -0.091 0.000 1.310 230 F HN -0.149 nan 8.300 nan 0.000 0.467 231 R N 0.083 120.592 120.500 0.016 0.000 2.774 231 R HA 0.874 5.214 4.340 0.000 0.000 0.272 231 R C -2.132 174.056 176.300 -0.186 0.000 1.000 231 R CA -0.669 55.341 56.100 -0.149 0.000 0.906 231 R CB 1.602 31.822 30.300 -0.132 0.000 1.227 231 R HN 0.775 nan 8.270 nan 0.000 0.468 232 c N 2.110 120.507 118.600 -0.337 0.000 2.455 232 c HA 0.773 5.344 4.570 0.000 0.000 0.320 232 c C -1.027 172.973 174.090 -0.151 0.000 1.226 232 c CA -0.456 55.731 56.329 -0.237 0.000 1.569 232 c CB 1.100 43.395 42.510 -0.359 0.000 2.200 232 c HN 0.782 nan 8.230 nan 0.000 0.491 233 I N 4.097 124.612 120.570 -0.091 0.000 2.656 233 I HA 0.628 4.798 4.170 0.000 0.000 0.292 233 I C -1.034 175.025 176.117 -0.097 0.000 1.144 233 I CA 0.189 61.409 61.300 -0.134 0.000 1.038 233 I CB 1.922 39.837 38.000 -0.141 0.000 1.244 233 I HN 0.710 nan 8.210 nan 0.000 0.420 234 Q N 4.937 124.648 119.800 -0.149 0.000 2.289 234 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 234 Q C -1.495 174.417 176.000 -0.147 0.000 1.038 234 Q CA -0.569 55.181 55.803 -0.088 0.000 0.812 234 Q CB 1.686 30.432 28.738 0.014 0.000 1.300 234 Q HN 0.631 nan 8.270 nan 0.000 0.427 235 N N 3.288 121.925 118.700 -0.104 0.000 2.530 235 N HA 0.291 5.032 4.740 0.000 0.000 0.273 235 N C -0.619 174.853 175.510 -0.063 0.000 1.173 235 N CA 0.275 53.258 53.050 -0.111 0.000 0.967 235 N CB 0.610 39.061 38.487 -0.060 0.000 1.109 235 N HN 0.547 nan 8.380 nan 0.000 0.453 236 M N 2.458 122.023 119.600 -0.058 0.000 2.436 236 M HA 0.456 4.936 4.480 0.000 0.000 0.331 236 M C -2.051 174.257 176.300 0.013 0.000 1.135 236 M CA -1.993 53.300 55.300 -0.012 0.000 0.987 236 M CB 1.354 33.946 32.600 -0.013 0.000 1.687 236 M HN 0.280 nan 8.290 nan 0.000 0.445 237 P HA 0.260 nan 4.420 nan 0.000 0.279 237 P C 0.077 177.394 177.300 0.028 0.000 1.276 237 P CA -0.198 62.916 63.100 0.025 0.000 0.801 237 P CB 1.349 33.063 31.700 0.023 0.000 1.127 238 E N -0.353 119.863 120.200 0.026 0.000 2.072 238 E HA -0.027 4.323 4.350 0.000 0.000 0.190 238 E C 0.896 177.509 176.600 0.022 0.000 0.982 238 E CA 1.420 57.835 56.400 0.025 0.000 0.803 238 E CB -0.493 29.220 29.700 0.021 0.000 0.755 238 E HN 0.646 nan 8.360 nan 0.000 0.453 239 T N -1.742 112.824 114.554 0.020 0.000 2.912 239 T HA 0.376 4.726 4.350 0.000 0.000 0.288 239 T C 0.403 175.115 174.700 0.020 0.000 1.030 239 T CA -0.832 61.280 62.100 0.019 0.000 1.020 239 T CB 1.801 70.678 68.868 0.016 0.000 1.056 239 T HN -0.020 nan 8.240 nan 0.000 0.480 240 L N 0.255 121.490 121.223 0.019 0.000 3.739 240 L HA -0.074 4.266 4.340 0.000 0.000 0.442 240 L C -1.919 174.966 176.870 0.025 0.000 1.241 240 L CA 0.161 55.013 54.840 0.020 0.000 0.819 240 L CB -2.482 39.588 42.059 0.018 0.000 1.679 240 L HN 0.747 nan 8.230 nan 0.000 0.889 241 P HA 0.049 nan 4.420 nan 0.000 0.263 241 P C 0.097 177.422 177.300 0.041 0.000 1.195 241 P CA 0.502 63.624 63.100 0.037 0.000 0.762 241 P CB 0.561 32.286 31.700 0.041 0.000 0.799 242 N N 2.819 121.546 118.700 0.045 0.000 2.824 242 N HA 0.160 4.901 4.740 0.000 0.000 0.224 242 N C -1.335 174.207 175.510 0.053 0.000 1.418 242 N CA -0.368 52.708 53.050 0.044 0.000 0.743 242 N CB 0.215 38.721 38.487 0.032 0.000 1.395 242 N HN 0.364 nan 8.380 nan 0.000 0.548 243 N N 0.296 119.044 118.700 0.080 0.000 2.346 243 N HA 0.297 5.037 4.740 0.000 0.000 0.289 243 N C -0.986 174.589 175.510 0.109 0.000 1.027 243 N CA -0.640 52.468 53.050 0.097 0.000 0.864 243 N CB 1.562 40.118 38.487 0.114 0.000 1.370 243 N HN 0.266 nan 8.380 nan 0.000 0.481 244 S N 0.594 116.339 115.700 0.075 0.000 2.617 244 S HA 0.586 5.056 4.470 0.000 0.000 0.283 244 S C -0.526 174.146 174.600 0.120 0.000 1.189 244 S CA -0.645 57.578 58.200 0.039 0.000 1.036 244 S CB 1.479 64.700 63.200 0.035 0.000 1.014 244 S HN 0.584 nan 8.310 nan 0.000 0.522 245 c N 3.097 121.780 118.600 0.138 0.000 2.481 245 c HA 0.710 5.280 4.570 0.000 0.000 0.324 245 c C -1.309 172.956 174.090 0.292 0.000 1.170 245 c CA -0.639 55.843 56.329 0.256 0.000 1.361 245 c CB 0.175 42.936 42.510 0.417 0.000 1.977 245 c HN 0.982 nan 8.230 nan 0.000 0.459 246 Y N 4.035 124.409 120.300 0.123 0.000 2.409 246 Y HA 0.726 5.277 4.550 0.000 0.000 0.343 246 Y C -0.276 175.677 175.900 0.088 0.000 0.973 246 Y CA -0.003 58.164 58.100 0.111 0.000 1.064 246 Y CB 1.657 40.179 38.460 0.104 0.000 1.207 246 Y HN 0.669 nan 8.280 nan 0.000 0.452 247 S N 3.788 119.279 115.700 -0.349 0.000 2.537 247 S HA 0.915 5.385 4.470 0.000 0.000 0.270 247 S C -1.723 172.569 174.600 -0.514 0.000 1.142 247 S CA -0.043 58.012 58.200 -0.242 0.000 0.870 247 S CB 1.263 64.379 63.200 -0.139 0.000 1.112 247 S HN 1.208 nan 8.310 nan 0.000 0.466 248 A N 1.805 124.380 122.820 -0.408 0.000 2.606 248 A HA 1.014 5.334 4.320 0.000 0.000 0.293 248 A C -0.114 176.929 177.584 -0.900 0.000 1.082 248 A CA -0.200 51.467 52.037 -0.617 0.000 0.685 248 A CB 1.271 20.053 19.000 -0.363 0.000 1.284 248 A HN 1.633 nan 8.150 nan 0.000 0.408 249 G N -0.641 107.402 108.800 -1.262 0.000 2.559 249 G HA2 0.567 4.528 3.960 0.000 0.000 0.291 249 G HA3 0.567 4.528 3.960 0.000 0.000 0.291 249 G C -1.589 173.158 174.900 -0.255 0.000 1.424 249 G CA -0.569 43.897 45.100 -1.057 0.000 0.786 249 G HN 0.755 nan 8.290 nan 0.000 0.485 250 I N 0.423 121.110 120.570 0.194 0.000 2.460 250 I HA 0.720 4.890 4.170 0.000 0.000 0.298 250 I C 0.280 176.664 176.117 0.445 0.000 0.989 250 I CA -0.805 60.713 61.300 0.363 0.000 1.173 250 I CB 1.981 40.184 38.000 0.338 0.000 1.338 250 I HN 0.798 nan 8.210 nan 0.000 0.456 251 A N 4.935 127.988 122.820 0.388 0.000 2.566 251 A HA 0.492 4.812 4.320 0.000 0.000 0.297 251 A C -1.149 176.520 177.584 0.143 0.000 1.059 251 A CA -0.760 51.426 52.037 0.248 0.000 0.691 251 A CB 1.677 20.779 19.000 0.170 0.000 1.282 251 A HN 0.693 nan 8.150 nan 0.000 0.401 252 K N 1.812 122.177 120.400 -0.057 0.000 2.276 252 K HA 0.543 4.864 4.320 0.000 0.000 0.285 252 K C -1.198 175.336 176.600 -0.110 0.000 1.062 252 K CA -0.414 55.701 56.287 -0.287 0.000 0.918 252 K CB 0.296 32.432 32.500 -0.607 0.000 1.055 252 K HN 0.469 nan 8.250 nan 0.000 0.477 253 L N 3.243 124.459 121.223 -0.012 0.000 2.330 253 L HA 0.433 4.774 4.340 0.000 0.000 0.271 253 L C 0.003 176.843 176.870 -0.051 0.000 1.013 253 L CA -0.460 54.331 54.840 -0.082 0.000 0.816 253 L CB 1.592 43.503 42.059 -0.247 0.000 1.287 253 L HN 0.696 nan 8.230 nan 0.000 0.435 254 E N 0.497 120.638 120.200 -0.098 0.000 2.214 254 E HA 0.225 4.575 4.350 0.000 0.000 0.274 254 E C -0.700 175.837 176.600 -0.106 0.000 0.977 254 E CA -0.775 55.577 56.400 -0.080 0.000 0.827 254 E CB 1.774 31.411 29.700 -0.105 0.000 1.130 254 E HN 0.501 nan 8.360 nan 0.000 0.394 255 E N 0.744 120.909 120.200 -0.059 0.000 2.558 255 E HA -0.033 4.317 4.350 0.000 0.000 0.255 255 E C 0.566 177.094 176.600 -0.121 0.000 0.968 255 E CA 1.092 57.454 56.400 -0.063 0.000 0.939 255 E CB 0.073 29.762 29.700 -0.019 0.000 0.921 255 E HN 0.762 nan 8.360 nan 0.000 0.477 256 G N 4.193 112.919 108.800 -0.123 0.000 2.259 256 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 256 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 256 G C -0.091 174.716 174.900 -0.155 0.000 1.001 256 G CA 0.016 45.032 45.100 -0.139 0.000 0.627 256 G HN 0.645 nan 8.290 nan 0.000 0.501 257 D N 1.537 121.830 120.400 -0.177 0.000 2.368 257 D HA 0.515 5.155 4.640 0.000 0.000 0.240 257 D C 0.563 176.769 176.300 -0.156 0.000 1.169 257 D CA 0.567 54.465 54.000 -0.170 0.000 0.906 257 D CB 0.744 41.432 40.800 -0.186 0.000 1.187 257 D HN 0.566 nan 8.370 nan 0.000 0.435 258 E N 0.074 120.199 120.200 -0.125 0.000 2.317 258 E HA 0.517 4.868 4.350 0.000 0.000 0.270 258 E C -0.745 175.813 176.600 -0.070 0.000 0.885 258 E CA -0.716 55.625 56.400 -0.099 0.000 0.760 258 E CB 2.042 31.706 29.700 -0.059 0.000 1.227 258 E HN 0.182 nan 8.360 nan 0.000 0.434 259 L N 2.473 123.670 121.223 -0.043 0.000 2.346 259 L HA 0.455 4.796 4.340 0.000 0.000 0.276 259 L C -0.493 176.519 176.870 0.236 0.000 1.006 259 L CA -0.638 54.240 54.840 0.064 0.000 0.817 259 L CB 1.636 43.697 42.059 0.003 0.000 1.272 259 L HN 0.525 nan 8.230 nan 0.000 0.421 260 Q N 3.255 123.196 119.800 0.234 0.000 2.379 260 Q HA 0.631 4.971 4.340 0.000 0.000 0.278 260 Q C -1.757 174.192 176.000 -0.084 0.000 1.068 260 Q CA -0.900 55.020 55.803 0.195 0.000 0.816 260 Q CB 3.041 31.896 28.738 0.195 0.000 1.387 260 Q HN 0.622 nan 8.270 nan 0.000 0.413 261 L N 2.033 123.091 121.223 -0.275 0.000 2.280 261 L HA 0.854 5.194 4.340 0.000 0.000 0.287 261 L C -1.300 175.498 176.870 -0.121 0.000 1.023 261 L CA -0.440 54.164 54.840 -0.392 0.000 0.819 261 L CB 1.242 42.889 42.059 -0.686 0.000 1.212 261 L HN 0.901 nan 8.230 nan 0.000 0.420 262 A N 6.308 128.989 122.820 -0.232 0.000 2.355 262 A HA 0.712 5.032 4.320 0.000 0.000 0.317 262 A C -0.845 176.415 177.584 -0.541 0.000 1.094 262 A CA -0.562 51.136 52.037 -0.565 0.000 0.764 262 A CB 1.067 19.681 19.000 -0.643 0.000 1.230 262 A HN 0.699 nan 8.150 nan 0.000 0.448 263 I N 3.134 123.345 120.570 -0.598 0.000 2.328 263 I HA 0.277 4.448 4.170 0.000 0.000 0.287 263 I C -2.145 173.711 176.117 -0.435 0.000 1.012 263 I CA -2.025 59.062 61.300 -0.354 0.000 1.195 263 I CB 2.200 40.102 38.000 -0.163 0.000 1.350 263 I HN 0.376 nan 8.210 nan 0.000 0.464 264 P HA 0.112 nan 4.420 nan 0.000 0.232 264 P C -0.642 176.669 177.300 0.018 0.000 1.738 264 P CA 0.026 63.028 63.100 -0.164 0.000 0.948 264 P CB -0.163 31.463 31.700 -0.124 0.000 1.943 265 R N 0.349 120.864 120.500 0.024 0.000 2.594 265 R HA 0.253 4.593 4.340 0.000 0.000 0.265 265 R C -1.149 175.173 176.300 0.037 0.000 1.070 265 R CA -0.506 55.612 56.100 0.029 0.000 0.909 265 R CB 1.186 31.478 30.300 -0.012 0.000 1.243 265 R HN -0.051 nan 8.270 nan 0.000 0.455 266 E N 2.576 122.801 120.200 0.041 0.000 2.290 266 E HA 0.174 4.525 4.350 0.000 0.000 0.277 266 E C -0.703 175.910 176.600 0.022 0.000 1.035 266 E CA -0.122 56.300 56.400 0.036 0.000 0.873 266 E CB 0.400 30.118 29.700 0.030 0.000 1.029 266 E HN 0.662 nan 8.360 nan 0.000 0.419 267 N N 2.276 120.987 118.700 0.018 0.000 2.641 267 N HA -0.276 4.464 4.740 0.000 0.000 0.267 267 N C 0.453 175.968 175.510 0.007 0.000 1.087 267 N CA 0.438 53.493 53.050 0.009 0.000 0.731 267 N CB -0.888 37.606 38.487 0.011 0.000 0.886 267 N HN 0.689 nan 8.380 nan 0.000 0.547 268 A N 1.097 123.917 122.820 -0.000 0.000 1.882 268 A HA -0.240 4.080 4.320 0.000 0.000 0.220 268 A C 1.257 178.863 177.584 0.037 0.000 1.253 268 A CA 2.470 54.516 52.037 0.016 0.000 0.664 268 A CB -0.259 18.747 19.000 0.012 0.000 0.838 268 A HN 0.845 nan 8.150 nan 0.000 0.460 269 Q N -1.908 117.904 119.800 0.019 0.000 2.232 269 Q HA -0.067 4.273 4.340 0.000 0.000 0.281 269 Q C -0.348 175.670 176.000 0.029 0.000 1.215 269 Q CA 0.906 56.721 55.803 0.021 0.000 0.593 269 Q CB -2.056 26.703 28.738 0.034 0.000 0.961 269 Q HN 1.057 nan 8.270 nan 0.000 0.341 270 I N -4.094 116.462 120.570 -0.024 0.000 3.861 270 I HA 0.767 4.937 4.170 0.000 0.000 0.262 270 I C 0.869 176.928 176.117 -0.095 0.000 1.269 270 I CA -0.270 60.977 61.300 -0.088 0.000 1.140 270 I CB 1.311 39.203 38.000 -0.179 0.000 1.424 270 I HN 0.092 nan 8.210 nan 0.000 0.527 271 S N -0.767 114.852 115.700 -0.135 0.000 2.499 271 S HA 0.252 4.722 4.470 0.000 0.000 0.225 271 S C 1.232 175.790 174.600 -0.071 0.000 1.050 271 S CA 0.030 58.179 58.200 -0.085 0.000 0.928 271 S CB -0.206 62.951 63.200 -0.073 0.000 0.803 271 S HN 0.629 nan 8.310 nan 0.000 0.506 272 L N 1.311 122.474 121.223 -0.099 0.000 4.813 272 L HA -0.202 4.138 4.340 0.000 0.000 0.434 272 L C -0.402 176.459 176.870 -0.014 0.000 1.106 272 L CA 0.854 55.646 54.840 -0.080 0.000 0.991 272 L CB -2.590 39.422 42.059 -0.079 0.000 2.005 272 L HN 0.382 nan 8.230 nan 0.000 0.817 273 D N 0.125 120.530 120.400 0.009 0.000 2.336 273 D HA 0.431 5.071 4.640 0.000 0.000 0.249 273 D C 1.628 177.994 176.300 0.110 0.000 1.213 273 D CA 0.888 54.917 54.000 0.049 0.000 0.870 273 D CB 1.236 42.063 40.800 0.044 0.000 1.076 273 D HN 0.246 nan 8.370 nan 0.000 0.483 274 G N 3.344 112.218 108.800 0.123 0.000 2.581 274 G HA2 -0.303 3.658 3.960 0.000 0.000 0.223 274 G HA3 -0.303 3.658 3.960 0.000 0.000 0.223 274 G C 1.035 176.077 174.900 0.237 0.000 1.094 274 G CA 1.111 46.323 45.100 0.186 0.000 0.736 274 G HN 0.637 nan 8.290 nan 0.000 0.588 275 D N -0.981 119.536 120.400 0.195 0.000 2.363 275 D HA 0.145 4.785 4.640 0.000 0.000 0.214 275 D C 1.367 177.865 176.300 0.330 0.000 1.093 275 D CA 0.024 54.142 54.000 0.197 0.000 0.837 275 D CB 0.412 41.276 40.800 0.107 0.000 0.948 275 D HN 0.202 nan 8.370 nan 0.000 0.507 276 V N -0.855 119.267 119.914 0.348 0.000 3.426 276 V HA 0.220 4.340 4.120 0.000 0.000 0.271 276 V C -0.276 175.892 176.094 0.122 0.000 1.530 276 V CA 0.681 63.149 62.300 0.281 0.000 1.021 276 V CB 0.893 32.786 31.823 0.117 0.000 0.824 276 V HN 0.143 nan 8.190 nan 0.000 0.432 277 T N 3.386 118.044 114.554 0.172 0.000 2.977 277 T HA 0.620 4.970 4.350 0.000 0.000 0.346 277 T C -0.908 174.001 174.700 0.349 0.000 1.140 277 T CA -0.157 61.959 62.100 0.025 0.000 1.040 277 T CB 0.283 69.125 68.868 -0.043 0.000 1.046 277 T HN 0.374 nan 8.240 nan 0.000 0.494 278 F N 1.018 121.140 119.950 0.287 0.000 2.643 278 F HA 0.922 5.449 4.527 0.000 0.000 0.314 278 F C -1.585 174.225 175.800 0.017 0.000 1.096 278 F CA -1.973 56.163 58.000 0.227 0.000 0.953 278 F CB 1.367 40.488 39.000 0.201 0.000 1.345 278 F HN 0.297 nan 8.300 nan 0.000 0.468 279 F N 0.592 120.302 119.950 -0.400 0.000 2.581 279 F HA 0.858 5.386 4.527 0.000 0.000 0.311 279 F C -0.652 174.729 175.800 -0.699 0.000 1.113 279 F CA -1.286 56.299 58.000 -0.692 0.000 0.935 279 F CB 1.950 40.219 39.000 -1.218 0.000 1.232 279 F HN 0.965 nan 8.300 nan 0.000 0.445 280 G N 2.177 110.215 108.800 -1.270 0.000 2.677 280 G HA2 0.810 4.770 3.960 0.000 0.000 0.291 280 G HA3 0.810 4.770 3.960 0.000 0.000 0.291 280 G C -2.441 171.771 174.900 -1.147 0.000 1.435 280 G CA -0.384 43.937 45.100 -1.298 0.000 0.826 280 G HN 1.160 nan 8.290 nan 0.000 0.491 281 A N 0.091 122.609 122.820 -0.504 0.000 2.455 281 A HA 0.799 5.119 4.320 0.000 0.000 0.300 281 A C -1.435 176.262 177.584 0.189 0.000 1.040 281 A CA -0.521 51.434 52.037 -0.138 0.000 0.697 281 A CB 1.755 20.610 19.000 -0.241 0.000 1.265 281 A HN 1.293 nan 8.150 nan 0.000 0.407 282 L N 1.947 123.402 121.223 0.387 0.000 2.381 282 L HA 0.569 4.910 4.340 0.000 0.000 0.274 282 L C -0.240 176.807 176.870 0.294 0.000 0.988 282 L CA -0.673 54.388 54.840 0.367 0.000 0.824 282 L CB 1.640 43.957 42.059 0.429 0.000 1.263 282 L HN 0.827 nan 8.230 nan 0.000 0.410 283 K N 5.665 126.132 120.400 0.111 0.000 2.312 283 K HA 0.371 4.691 4.320 0.000 0.000 0.287 283 K C -0.776 175.721 176.600 -0.173 0.000 1.062 283 K CA -0.536 55.564 56.287 -0.310 0.000 0.934 283 K CB 0.658 32.899 32.500 -0.431 0.000 1.027 283 K HN 0.636 nan 8.250 nan 0.000 0.478 284 L N 5.409 126.531 121.223 -0.168 0.000 2.455 284 L HA 0.050 4.390 4.340 0.000 0.000 0.272 284 L C 0.751 177.566 176.870 -0.092 0.000 1.174 284 L CA -0.471 54.329 54.840 -0.067 0.000 0.869 284 L CB 0.185 42.244 42.059 -0.001 0.000 1.130 284 L HN 0.621 nan 8.230 nan 0.000 0.474 285 L N 0.000 121.184 121.223 -0.066 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 285 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502