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_K 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 0.000 176.092 176.094 -0.003 0.000 1.182 142 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 142 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 143 T N -2.983 111.573 114.554 0.003 0.000 3.001 143 T HA 0.264 4.612 4.350 -0.003 0.000 0.251 143 T C 0.692 175.401 174.700 0.015 0.000 1.040 143 T CA 0.686 62.791 62.100 0.009 0.000 0.985 143 T CB 0.257 69.135 68.868 0.016 0.000 1.011 143 T HN 0.896 nan 8.240 nan 0.000 0.509 144 Q N 1.925 121.731 119.800 0.010 0.000 2.417 144 Q HA -0.129 4.209 4.340 -0.003 0.000 0.362 144 Q C -1.374 174.657 176.000 0.052 0.000 1.384 144 Q CA -0.029 55.782 55.803 0.014 0.000 1.017 144 Q CB -0.964 27.779 28.738 0.009 0.000 1.157 144 Q HN 0.583 nan 8.270 nan 0.000 0.313 145 D N 1.079 121.515 120.400 0.059 0.000 2.378 145 D HA 0.357 4.995 4.640 -0.003 0.000 0.238 145 D C 0.560 176.953 176.300 0.155 0.000 1.180 145 D CA 0.783 54.848 54.000 0.107 0.000 0.895 145 D CB 0.602 41.468 40.800 0.109 0.000 1.192 145 D HN 0.597 nan 8.370 nan 0.000 0.438 146 C N -0.224 119.190 119.300 0.191 0.000 3.283 146 C HA 0.748 5.206 4.460 -0.003 0.000 0.359 146 C C -1.074 173.959 174.990 0.071 0.000 1.160 146 C CA -1.160 57.978 59.018 0.200 0.000 1.232 146 C CB 0.081 28.004 27.740 0.306 0.000 1.571 146 C HN 0.696 nan 8.230 nan 0.000 0.522 147 L N 1.606 122.739 121.223 -0.150 0.000 2.422 147 L HA 0.793 5.131 4.340 -0.003 0.000 0.264 147 L C -0.961 175.542 176.870 -0.611 0.000 0.984 147 L CA -0.099 54.467 54.840 -0.456 0.000 0.819 147 L CB 2.011 43.895 42.059 -0.293 0.000 1.330 147 L HN 1.020 nan 8.230 nan 0.000 0.410 148 Q N 3.377 122.650 119.800 -0.878 0.000 2.347 148 Q HA 0.555 4.893 4.340 -0.003 0.000 0.271 148 Q C -2.026 173.737 176.000 -0.395 0.000 1.064 148 Q CA -0.775 54.681 55.803 -0.578 0.000 0.800 148 Q CB 2.180 30.657 28.738 -0.435 0.000 1.304 148 Q HN 0.569 nan 8.270 nan 0.000 0.438 149 L N 4.483 125.502 121.223 -0.339 0.000 2.334 149 L HA 0.633 4.971 4.340 -0.003 0.000 0.273 149 L C -0.353 176.541 176.870 0.039 0.000 1.013 149 L CA -0.709 54.006 54.840 -0.207 0.000 0.816 149 L CB 1.744 43.487 42.059 -0.525 0.000 1.278 149 L HN 0.694 nan 8.230 nan 0.000 0.431 150 I N -0.604 120.156 120.570 0.317 0.000 2.730 150 I HA 0.848 5.016 4.170 -0.003 0.000 0.298 150 I C 0.123 176.593 176.117 0.587 0.000 1.089 150 I CA -1.186 60.397 61.300 0.471 0.000 1.041 150 I CB 2.042 40.217 38.000 0.292 0.000 1.235 150 I HN 0.619 nan 8.210 nan 0.000 0.423 151 A N 2.929 126.046 122.820 0.494 0.000 2.561 151 A HA 0.049 4.367 4.320 -0.003 0.000 0.234 151 A C -0.179 177.459 177.584 0.090 0.000 1.055 151 A CA 0.319 52.437 52.037 0.135 0.000 0.756 151 A CB -0.102 18.901 19.000 0.005 0.000 0.986 151 A HN 0.807 nan 8.150 nan 0.000 0.505 152 D N 1.684 122.081 120.400 -0.006 0.000 2.456 152 D HA 0.263 4.902 4.640 -0.003 0.000 0.219 152 D C 1.247 177.535 176.300 -0.020 0.000 1.126 152 D CA 0.382 54.389 54.000 0.011 0.000 0.890 152 D CB 0.424 41.227 40.800 0.005 0.000 1.025 152 D HN 0.420 nan 8.370 nan 0.000 0.511 153 S N 2.318 118.019 115.700 0.001 0.000 2.595 153 S HA -0.106 4.363 4.470 -0.003 0.000 0.235 153 S C 1.354 175.949 174.600 -0.008 0.000 0.974 153 S CA 0.264 58.459 58.200 -0.008 0.000 0.942 153 S CB 0.157 63.362 63.200 0.008 0.000 0.766 153 S HN 0.379 nan 8.310 nan 0.000 0.536 154 E N 1.112 121.309 120.200 -0.004 0.000 2.364 154 E HA 0.190 4.538 4.350 -0.003 0.000 0.196 154 E C -0.038 176.555 176.600 -0.011 0.000 0.990 154 E CA 0.468 56.867 56.400 -0.002 0.000 0.886 154 E CB 0.401 30.105 29.700 0.007 0.000 0.866 154 E HN 0.473 nan 8.360 nan 0.000 0.493 155 T N 2.401 116.942 114.554 -0.022 0.000 2.888 155 T HA 0.419 4.767 4.350 -0.003 0.000 0.284 155 T C -2.596 172.078 174.700 -0.044 0.000 1.017 155 T CA -1.569 60.513 62.100 -0.030 0.000 1.022 155 T CB 1.761 70.609 68.868 -0.033 0.000 1.013 155 T HN -0.009 nan 8.240 nan 0.000 0.465 156 P HA 0.171 nan 4.420 nan 0.000 0.274 156 P C 0.074 177.343 177.300 -0.051 0.000 1.231 156 P CA -0.410 62.668 63.100 -0.038 0.000 0.790 156 P CB 0.209 31.896 31.700 -0.023 0.000 0.951 157 T N -0.004 114.516 114.554 -0.057 0.000 2.932 157 T HA 0.228 4.576 4.350 -0.003 0.000 0.312 157 T C 0.617 175.307 174.700 -0.017 0.000 1.071 157 T CA -0.421 61.640 62.100 -0.065 0.000 1.128 157 T CB -0.219 68.608 68.868 -0.068 0.000 0.984 157 T HN 0.211 nan 8.240 nan 0.000 0.549 158 I N 2.765 123.345 120.570 0.016 0.000 2.371 158 I HA 0.202 4.370 4.170 -0.003 0.000 0.290 158 I C 0.538 176.753 176.117 0.163 0.000 1.028 158 I CA -0.748 60.599 61.300 0.078 0.000 1.345 158 I CB 0.954 39.008 38.000 0.090 0.000 1.407 158 I HN 0.515 nan 8.210 nan 0.000 0.501 159 Q N 6.788 126.659 119.800 0.120 0.000 2.271 159 Q HA 0.525 4.863 4.340 -0.003 0.000 0.258 159 Q C -0.736 175.360 176.000 0.160 0.000 0.936 159 Q CA -0.518 55.366 55.803 0.135 0.000 0.909 159 Q CB 2.405 31.184 28.738 0.069 0.000 1.253 159 Q HN 0.513 nan 8.270 nan 0.000 0.440 160 K N -0.090 120.452 120.400 0.237 0.000 2.592 160 K HA 0.345 4.663 4.320 -0.003 0.000 0.265 160 K C -0.290 176.432 176.600 0.203 0.000 1.006 160 K CA 0.216 56.621 56.287 0.196 0.000 0.907 160 K CB 0.857 33.454 32.500 0.160 0.000 1.309 160 K HN 0.698 nan 8.250 nan 0.000 0.452 161 G N 2.965 111.800 108.800 0.058 0.000 2.295 161 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.287 161 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.287 161 G C 0.340 175.160 174.900 -0.133 0.000 1.055 161 G CA 1.331 46.402 45.100 -0.048 0.000 0.922 161 G HN 1.426 nan 8.290 nan 0.000 0.503 162 S N -3.307 112.372 115.700 -0.035 0.000 2.829 162 S HA -0.281 4.188 4.470 -0.003 0.000 0.267 162 S C 0.852 175.504 174.600 0.086 0.000 1.293 162 S CA 2.077 60.265 58.200 -0.020 0.000 1.375 162 S CB -1.119 62.031 63.200 -0.084 0.000 1.700 162 S HN 1.414 nan 8.310 nan 0.000 0.668 163 Y N 1.038 121.337 120.300 -0.002 0.000 2.480 163 Y HA 0.695 5.244 4.550 -0.003 0.000 0.323 163 Y C 0.954 176.755 175.900 -0.165 0.000 1.267 163 Y CA -0.549 57.467 58.100 -0.141 0.000 1.336 163 Y CB 1.020 39.326 38.460 -0.258 0.000 1.361 163 Y HN 0.204 nan 8.280 nan 0.000 0.518 164 T N 1.771 116.184 114.554 -0.236 0.000 2.928 164 T HA 0.651 4.999 4.350 -0.003 0.000 0.296 164 T C -1.700 172.712 174.700 -0.481 0.000 1.000 164 T CA -0.412 61.575 62.100 -0.188 0.000 0.989 164 T CB -0.189 68.626 68.868 -0.089 0.000 1.005 164 T HN 0.221 nan 8.240 nan 0.000 0.442 165 F N 3.560 123.474 119.950 -0.061 0.000 2.480 165 F HA 0.630 5.155 4.527 -0.004 0.000 0.329 165 F C 0.500 176.143 175.800 -0.261 0.000 1.091 165 F CA -1.087 56.835 58.000 -0.129 0.000 0.972 165 F CB 1.703 40.660 39.000 -0.071 0.000 1.150 165 F HN 0.430 nan 8.300 nan 0.000 0.467 166 V N 1.980 121.704 119.914 -0.318 0.000 2.607 166 V HA 0.582 4.700 4.120 -0.003 0.000 0.289 166 V C -2.700 172.892 176.094 -0.836 0.000 1.053 166 V CA -2.370 59.553 62.300 -0.629 0.000 0.996 166 V CB 1.235 32.493 31.823 -0.943 0.000 0.995 166 V HN 0.526 nan 8.190 nan 0.000 0.476 167 P HA 0.271 nan 4.420 nan 0.000 0.276 167 P C -1.261 175.802 177.300 -0.396 0.000 1.264 167 P CA 0.275 63.162 63.100 -0.355 0.000 0.769 167 P CB 0.103 31.695 31.700 -0.180 0.000 0.840 168 W N 3.889 125.215 121.300 0.042 0.000 2.449 168 W HA 0.579 5.237 4.660 -0.003 0.000 0.331 168 W C -0.137 176.404 176.519 0.037 0.000 1.119 168 W CA -0.771 56.605 57.345 0.050 0.000 1.240 168 W CB 1.072 30.576 29.460 0.073 0.000 1.251 168 W HN 0.148 nan 8.180 nan 0.000 0.576 169 L N 3.343 124.778 121.223 0.354 0.000 2.385 169 L HA 0.405 4.743 4.340 -0.003 0.000 0.273 169 L C -0.713 176.257 176.870 0.167 0.000 0.990 169 L CA -1.363 53.596 54.840 0.198 0.000 0.821 169 L CB 1.431 43.583 42.059 0.155 0.000 1.279 169 L HN 0.289 nan 8.230 nan 0.000 0.412 170 L N 3.276 124.558 121.223 0.099 0.000 2.530 170 L HA 0.077 4.416 4.340 -0.003 0.000 0.273 170 L C 1.207 178.107 176.870 0.051 0.000 1.141 170 L CA 0.890 55.752 54.840 0.038 0.000 0.905 170 L CB 1.121 43.190 42.059 0.016 0.000 1.202 170 L HN 0.795 nan 8.230 nan 0.000 0.473 171 S N 5.532 121.246 115.700 0.023 0.000 2.345 171 S HA 0.071 4.539 4.470 -0.003 0.000 0.220 171 S C 0.258 174.975 174.600 0.195 0.000 1.031 171 S CA 1.091 59.353 58.200 0.103 0.000 0.996 171 S CB -0.113 63.149 63.200 0.103 0.000 0.882 171 S HN 0.721 nan 8.310 nan 0.000 0.445 172 F N -0.675 119.288 119.950 0.022 0.000 2.746 172 F HA 0.669 5.195 4.527 -0.003 0.000 0.311 172 F C -1.316 174.490 175.800 0.009 0.000 1.135 172 F CA -1.307 56.704 58.000 0.017 0.000 0.954 172 F CB 0.999 40.010 39.000 0.018 0.000 1.276 172 F HN 0.022 nan 8.300 nan 0.000 0.440 173 K N 2.936 123.430 120.400 0.156 0.000 2.397 173 K HA 0.634 4.952 4.320 -0.003 0.000 0.253 173 K C -1.677 175.074 176.600 0.250 0.000 0.932 173 K CA -0.842 55.479 56.287 0.056 0.000 0.795 173 K CB 2.020 34.527 32.500 0.011 0.000 1.159 173 K HN 0.996 nan 8.250 nan 0.000 0.424 174 R N 3.202 123.854 120.500 0.253 0.000 2.473 174 R HA 0.453 4.792 4.340 -0.003 0.000 0.303 174 R C -0.881 175.504 176.300 0.142 0.000 1.002 174 R CA 0.222 56.459 56.100 0.227 0.000 0.884 174 R CB 1.284 31.767 30.300 0.306 0.000 1.173 174 R HN 0.960 nan 8.270 nan 0.000 0.464 175 G N 1.319 110.177 108.800 0.097 0.000 2.592 175 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.684 175 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.684 175 G C 0.287 175.225 174.900 0.063 0.000 1.291 175 G CA -0.180 44.966 45.100 0.075 0.000 0.891 175 G HN 0.605 nan 8.290 nan 0.000 0.544 176 S N -0.108 115.626 115.700 0.058 0.000 2.356 176 S HA 0.527 4.995 4.470 -0.003 0.000 0.219 176 S C 1.764 176.399 174.600 0.059 0.000 1.036 176 S CA 1.923 60.154 58.200 0.050 0.000 0.965 176 S CB -0.501 62.726 63.200 0.045 0.000 0.864 176 S HN 2.381 nan 8.310 nan 0.000 0.471 177 A N 2.176 125.050 122.820 0.089 0.000 2.466 177 A HA 0.511 4.829 4.320 -0.003 0.000 0.238 177 A C -0.029 177.618 177.584 0.104 0.000 1.074 177 A CA -0.357 51.757 52.037 0.128 0.000 0.774 177 A CB -0.691 18.451 19.000 0.238 0.000 1.015 177 A HN 0.844 nan 8.150 nan 0.000 0.498 178 L N 0.029 121.279 121.223 0.045 0.000 2.619 178 L HA -0.152 4.186 4.340 -0.003 0.000 0.533 178 L C 0.120 176.960 176.870 -0.049 0.000 1.002 178 L CA 1.939 56.757 54.840 -0.037 0.000 1.266 178 L CB -1.457 40.602 42.059 0.000 0.000 1.549 178 L HN 1.124 nan 8.230 nan 0.000 0.778 179 E N 1.491 121.642 120.200 -0.082 0.000 2.407 179 E HA 0.583 4.931 4.350 -0.003 0.000 0.279 179 E C -0.957 175.590 176.600 -0.089 0.000 1.012 179 E CA -1.148 55.210 56.400 -0.070 0.000 0.800 179 E CB 1.932 31.610 29.700 -0.036 0.000 1.276 179 E HN 0.466 nan 8.360 nan 0.000 0.452 180 E N 1.502 121.658 120.200 -0.074 0.000 2.223 180 E HA 0.096 4.444 4.350 -0.003 0.000 0.282 180 E C -0.242 176.340 176.600 -0.030 0.000 1.046 180 E CA -0.243 56.121 56.400 -0.060 0.000 0.857 180 E CB 1.053 30.730 29.700 -0.039 0.000 1.055 180 E HN 0.460 nan 8.360 nan 0.000 0.409 181 K N 3.457 123.841 120.400 -0.027 0.000 3.215 181 K HA 0.079 4.397 4.320 -0.003 0.000 0.171 181 K C -0.197 176.403 176.600 0.001 0.000 1.127 181 K CA 0.659 56.935 56.287 -0.018 0.000 1.421 181 K CB 0.334 32.817 32.500 -0.028 0.000 1.962 181 K HN 0.495 nan 8.250 nan 0.000 0.478 182 E N 1.197 121.398 120.200 0.002 0.000 2.731 182 E HA 0.173 4.521 4.350 -0.003 0.000 0.220 182 E C -1.029 175.591 176.600 0.032 0.000 1.087 182 E CA -0.139 56.264 56.400 0.005 0.000 1.020 182 E CB 0.039 29.726 29.700 -0.021 0.000 1.339 182 E HN 0.520 nan 8.360 nan 0.000 0.444 183 N N 2.316 121.068 118.700 0.087 0.000 2.829 183 N HA -0.199 4.539 4.740 -0.003 0.000 0.250 183 N C -1.331 174.347 175.510 0.281 0.000 1.090 183 N CA 1.419 54.592 53.050 0.205 0.000 0.781 183 N CB -0.600 37.971 38.487 0.140 0.000 1.124 183 N HN 0.461 nan 8.380 nan 0.000 0.559 184 K N -0.607 119.880 120.400 0.145 0.000 2.509 184 K HA 0.529 4.847 4.320 -0.003 0.000 0.266 184 K C -0.584 176.020 176.600 0.008 0.000 0.987 184 K CA -0.997 55.370 56.287 0.132 0.000 0.868 184 K CB 1.448 34.006 32.500 0.096 0.000 1.421 184 K HN 0.037 nan 8.250 nan 0.000 0.444 185 I N 2.199 122.735 120.570 -0.056 0.000 2.352 185 I HA 0.093 4.261 4.170 -0.003 0.000 0.290 185 I C -0.533 175.486 176.117 -0.162 0.000 1.036 185 I CA -0.883 60.298 61.300 -0.199 0.000 1.336 185 I CB 0.740 38.494 38.000 -0.411 0.000 1.407 185 I HN 0.366 nan 8.210 nan 0.000 0.497 186 L N 8.822 129.958 121.223 -0.146 0.000 2.272 186 L HA 0.411 4.749 4.340 -0.003 0.000 0.289 186 L C -0.337 176.436 176.870 -0.162 0.000 1.032 186 L CA -0.279 54.483 54.840 -0.131 0.000 0.810 186 L CB 1.412 43.419 42.059 -0.085 0.000 1.205 186 L HN 0.265 nan 8.230 nan 0.000 0.422 187 V N 6.827 126.622 119.914 -0.199 0.000 2.455 187 V HA 0.259 4.377 4.120 -0.003 0.000 0.273 187 V C 1.046 177.079 176.094 -0.102 0.000 1.045 187 V CA -0.326 61.836 62.300 -0.230 0.000 0.976 187 V CB 0.785 32.411 31.823 -0.328 0.000 0.993 187 V HN 0.764 nan 8.190 nan 0.000 0.475 188 K N 2.721 123.103 120.400 -0.031 0.000 2.354 188 K HA 0.266 4.585 4.320 -0.003 0.000 0.194 188 K C 0.223 176.854 176.600 0.051 0.000 1.045 188 K CA 0.397 56.689 56.287 0.008 0.000 1.026 188 K CB 0.703 33.213 32.500 0.017 0.000 0.866 188 K HN 0.717 nan 8.250 nan 0.000 0.530 189 E N 1.190 121.460 120.200 0.117 0.000 2.265 189 E HA 0.073 4.421 4.350 -0.003 0.000 0.262 189 E C -0.876 175.859 176.600 0.224 0.000 0.889 189 E CA -0.344 56.143 56.400 0.145 0.000 0.789 189 E CB 1.920 31.706 29.700 0.144 0.000 1.221 189 E HN -0.076 nan 8.360 nan 0.000 0.414 190 T N 1.471 116.113 114.554 0.146 0.000 2.940 190 T HA 0.465 4.813 4.350 -0.003 0.000 0.309 190 T C 0.453 175.266 174.700 0.188 0.000 1.056 190 T CA 0.739 62.935 62.100 0.161 0.000 1.137 190 T CB 0.571 69.488 68.868 0.081 0.000 0.976 190 T HN 0.699 nan 8.240 nan 0.000 0.547 191 G N 2.544 111.489 108.800 0.242 0.000 2.336 191 G HA2 0.363 4.321 3.960 -0.003 0.000 0.286 191 G HA3 0.363 4.321 3.960 -0.003 0.000 0.286 191 G C -2.019 172.885 174.900 0.008 0.000 1.269 191 G CA -0.970 44.178 45.100 0.080 0.000 0.873 191 G HN 0.668 nan 8.290 nan 0.000 0.494 192 Y N -0.266 119.987 120.300 -0.079 0.000 2.323 192 Y HA 0.739 5.287 4.550 -0.003 0.000 0.331 192 Y C -0.250 175.552 175.900 -0.163 0.000 1.092 192 Y CA -0.113 58.001 58.100 0.024 0.000 1.150 192 Y CB 1.460 39.930 38.460 0.017 0.000 1.200 192 Y HN 0.343 nan 8.280 nan 0.000 0.472 193 F N 2.885 122.967 119.950 0.220 0.000 2.565 193 F HA 0.344 4.869 4.527 -0.003 0.000 0.313 193 F C -0.863 175.095 175.800 0.264 0.000 1.091 193 F CA -1.366 56.755 58.000 0.201 0.000 0.915 193 F CB 1.293 40.352 39.000 0.099 0.000 1.208 193 F HN 0.272 nan 8.300 nan 0.000 0.453 194 F N 4.877 125.009 119.950 0.304 0.000 2.404 194 F HA 0.682 5.208 4.527 -0.003 0.000 0.358 194 F C -0.801 175.167 175.800 0.280 0.000 1.120 194 F CA -0.976 57.167 58.000 0.239 0.000 1.144 194 F CB 0.216 39.327 39.000 0.185 0.000 1.133 194 F HN 0.259 nan 8.300 nan 0.000 0.495 195 I N 8.043 128.424 120.570 -0.314 0.000 2.433 195 I HA 0.332 4.501 4.170 -0.003 0.000 0.292 195 I C -1.261 174.593 176.117 -0.439 0.000 1.001 195 I CA -1.067 60.084 61.300 -0.250 0.000 1.119 195 I CB 1.590 39.630 38.000 0.067 0.000 1.289 195 I HN 0.571 nan 8.210 nan 0.000 0.438 196 Y N 3.208 123.271 120.300 -0.395 0.000 2.524 196 Y HA 0.941 5.489 4.550 -0.003 0.000 0.347 196 Y C -0.440 175.407 175.900 -0.088 0.000 1.005 196 Y CA -1.489 56.378 58.100 -0.388 0.000 1.025 196 Y CB 1.783 40.039 38.460 -0.339 0.000 1.275 196 Y HN 0.571 nan 8.280 nan 0.000 0.460 197 G N 1.934 110.648 108.800 -0.143 0.000 2.753 197 G HA2 0.506 4.464 3.960 -0.003 0.000 0.297 197 G HA3 0.506 4.464 3.960 -0.003 0.000 0.297 197 G C -2.480 172.331 174.900 -0.149 0.000 1.430 197 G CA -0.943 44.124 45.100 -0.055 0.000 1.040 197 G HN 0.882 nan 8.290 nan 0.000 0.530 198 Q N 0.356 119.902 119.800 -0.424 0.000 2.359 198 Q HA 0.700 5.038 4.340 -0.003 0.000 0.274 198 Q C -1.882 173.768 176.000 -0.585 0.000 1.074 198 Q CA -0.949 54.583 55.803 -0.452 0.000 0.810 198 Q CB 3.203 31.619 28.738 -0.537 0.000 1.342 198 Q HN 1.040 nan 8.270 nan 0.000 0.427 199 V N 3.909 123.474 119.914 -0.582 0.000 2.888 199 V HA 0.590 4.708 4.120 -0.003 0.000 0.309 199 V C -2.011 173.674 176.094 -0.680 0.000 1.114 199 V CA -0.890 61.014 62.300 -0.661 0.000 0.940 199 V CB 1.950 33.239 31.823 -0.890 0.000 1.021 199 V HN 0.819 nan 8.190 nan 0.000 0.426 200 L N 7.322 128.249 121.223 -0.494 0.000 2.268 200 L HA 0.592 4.930 4.340 -0.003 0.000 0.289 200 L C -1.119 175.505 176.870 -0.409 0.000 1.064 200 L CA -0.099 54.538 54.840 -0.339 0.000 0.824 200 L CB 0.203 42.178 42.059 -0.140 0.000 1.202 200 L HN 0.694 nan 8.230 nan 0.000 0.433 201 Y N 3.236 123.516 120.300 -0.035 0.000 2.359 201 Y HA 0.313 4.861 4.550 -0.003 0.000 0.334 201 Y C 1.470 177.357 175.900 -0.022 0.000 1.058 201 Y CA -0.092 57.986 58.100 -0.037 0.000 1.244 201 Y CB 1.279 39.720 38.460 -0.033 0.000 1.187 201 Y HN 0.664 nan 8.280 nan 0.000 0.510 202 T N 1.142 115.762 114.554 0.110 0.000 3.200 202 T HA 0.059 4.407 4.350 -0.003 0.000 0.284 202 T C -0.473 174.265 174.700 0.063 0.000 1.009 202 T CA -0.279 61.858 62.100 0.062 0.000 0.907 202 T CB -0.446 68.436 68.868 0.022 0.000 1.120 202 T HN 0.627 nan 8.240 nan 0.000 0.534 203 D N 1.745 122.199 120.400 0.089 0.000 2.225 203 D HA 0.218 4.856 4.640 -0.003 0.000 0.249 203 D C 0.792 177.119 176.300 0.045 0.000 1.052 203 D CA -0.467 53.569 54.000 0.059 0.000 0.909 203 D CB 1.541 42.377 40.800 0.059 0.000 1.186 203 D HN 0.398 nan 8.370 nan 0.000 0.431 204 K N 0.335 120.757 120.400 0.037 0.000 2.493 204 K HA 0.131 4.449 4.320 -0.003 0.000 0.207 204 K C 0.372 177.002 176.600 0.050 0.000 1.033 204 K CA -0.571 55.738 56.287 0.037 0.000 1.161 204 K CB -0.207 32.313 32.500 0.033 0.000 0.873 204 K HN 0.345 nan 8.250 nan 0.000 0.491 205 T N -1.286 113.302 114.554 0.058 0.000 2.898 205 T HA -0.023 4.326 4.350 -0.003 0.000 0.301 205 T C 1.386 176.186 174.700 0.166 0.000 1.049 205 T CA -0.478 61.699 62.100 0.127 0.000 1.095 205 T CB 0.244 69.198 68.868 0.144 0.000 0.976 205 T HN 0.419 nan 8.240 nan 0.000 0.539 206 Y N 1.646 121.928 120.300 -0.031 0.000 2.133 206 Y HA -0.010 4.539 4.550 -0.002 0.000 0.279 206 Y C 0.617 176.491 175.900 -0.044 0.000 1.209 206 Y CA 0.530 58.611 58.100 -0.031 0.000 1.152 206 Y CB -0.517 37.927 38.460 -0.027 0.000 0.961 206 Y HN 0.940 nan 8.280 nan 0.000 0.512 207 A N 0.807 123.192 122.820 -0.725 0.000 2.547 207 A HA 0.683 5.001 4.320 -0.003 0.000 0.297 207 A C -0.942 176.322 177.584 -0.533 0.000 1.056 207 A CA -1.024 50.595 52.037 -0.696 0.000 0.688 207 A CB 1.440 19.865 19.000 -0.958 0.000 1.282 207 A HN 0.219 nan 8.150 nan 0.000 0.400 208 M N 0.554 119.863 119.600 -0.484 0.000 2.727 208 M HA 0.869 5.347 4.480 -0.003 0.000 0.300 208 M C 0.313 176.124 176.300 -0.814 0.000 1.246 208 M CA -0.118 54.779 55.300 -0.672 0.000 0.835 208 M CB 1.826 33.903 32.600 -0.872 0.000 1.755 208 M HN 1.656 nan 8.290 nan 0.000 0.473 209 G N 0.253 108.491 108.800 -0.937 0.000 2.316 209 G HA2 0.492 4.450 3.960 -0.003 0.000 0.296 209 G HA3 0.492 4.450 3.960 -0.003 0.000 0.296 209 G C -1.893 172.992 174.900 -0.025 0.000 1.399 209 G CA -0.752 44.094 45.100 -0.423 0.000 0.833 209 G HN 1.021 nan 8.290 nan 0.000 0.565 210 H N -1.444 117.608 119.070 -0.029 0.000 2.907 210 H HA 0.799 5.353 4.556 -0.003 0.000 0.361 210 H C -1.365 173.883 175.328 -0.133 0.000 1.194 210 H CA -1.223 54.774 56.048 -0.085 0.000 1.152 210 H CB 1.505 31.249 29.762 -0.030 0.000 1.867 210 H HN 0.551 nan 8.280 nan 0.000 0.561 211 L N 1.725 122.861 121.223 -0.144 0.000 2.341 211 L HA 0.462 4.800 4.340 -0.003 0.000 0.278 211 L C -0.113 176.677 176.870 -0.133 0.000 1.005 211 L CA -0.749 53.982 54.840 -0.181 0.000 0.818 211 L CB 2.054 43.988 42.059 -0.207 0.000 1.259 211 L HN 0.430 nan 8.230 nan 0.000 0.418 212 I N 3.401 123.912 120.570 -0.099 0.000 2.291 212 I HA 0.240 4.408 4.170 -0.003 0.000 0.290 212 I C -0.124 175.950 176.117 -0.072 0.000 1.050 212 I CA -0.148 61.123 61.300 -0.047 0.000 1.245 212 I CB 0.924 39.000 38.000 0.126 0.000 1.405 212 I HN 0.660 nan 8.210 nan 0.000 0.478 213 Q N 5.948 125.722 119.800 -0.045 0.000 2.248 213 Q HA 0.553 4.892 4.340 -0.003 0.000 0.263 213 Q C -0.370 175.620 176.000 -0.017 0.000 1.007 213 Q CA -0.953 54.825 55.803 -0.043 0.000 0.877 213 Q CB 2.601 31.337 28.738 -0.002 0.000 1.315 213 Q HN 0.471 nan 8.270 nan 0.000 0.454 214 R N 1.491 121.962 120.500 -0.049 0.000 2.343 214 R HA 0.260 4.598 4.340 -0.003 0.000 0.320 214 R C -1.073 175.207 176.300 -0.034 0.000 0.956 214 R CA -0.460 55.608 56.100 -0.052 0.000 0.836 214 R CB 0.940 31.188 30.300 -0.088 0.000 1.151 214 R HN 0.445 nan 8.270 nan 0.000 0.450 215 K N 4.696 125.077 120.400 -0.032 0.000 2.266 215 K HA 0.184 4.502 4.320 -0.003 0.000 0.274 215 K C -0.667 175.900 176.600 -0.054 0.000 1.090 215 K CA -0.377 55.893 56.287 -0.029 0.000 0.925 215 K CB 0.739 33.226 32.500 -0.021 0.000 1.225 215 K HN 0.467 nan 8.250 nan 0.000 0.458 216 K N 2.148 122.519 120.400 -0.049 0.000 2.270 216 K HA 0.032 4.350 4.320 -0.003 0.000 0.276 216 K C 1.296 177.843 176.600 -0.089 0.000 1.023 216 K CA -0.359 55.890 56.287 -0.064 0.000 0.955 216 K CB 1.294 33.781 32.500 -0.021 0.000 0.975 216 K HN 0.381 nan 8.250 nan 0.000 0.471 217 V N -1.111 118.702 119.914 -0.169 0.000 2.878 217 V HA -0.005 4.113 4.120 -0.003 0.000 0.250 217 V C 0.485 176.498 176.094 -0.136 0.000 1.075 217 V CA 0.708 62.880 62.300 -0.212 0.000 1.096 217 V CB -0.438 31.165 31.823 -0.368 0.000 0.724 217 V HN 0.555 nan 8.190 nan 0.000 0.467 218 H N 1.925 120.973 119.070 -0.037 0.000 2.504 218 H HA 0.748 5.302 4.556 -0.003 0.000 0.322 218 H C -0.503 174.749 175.328 -0.126 0.000 1.055 218 H CA -0.649 55.342 56.048 -0.095 0.000 1.231 218 H CB 1.608 31.455 29.762 0.142 0.000 1.417 218 H HN 0.343 nan 8.280 nan 0.000 0.472 219 V N 1.113 120.881 119.914 -0.244 0.000 2.531 219 V HA 0.592 4.710 4.120 -0.003 0.000 0.301 219 V C -0.828 174.975 176.094 -0.486 0.000 1.034 219 V CA -0.956 61.233 62.300 -0.186 0.000 0.865 219 V CB 1.395 33.150 31.823 -0.114 0.000 0.995 219 V HN 0.358 nan 8.190 nan 0.000 0.424 220 F N 3.366 123.330 119.950 0.023 0.000 2.493 220 F HA 0.809 5.334 4.527 -0.003 0.000 0.329 220 F C 1.389 177.193 175.800 0.005 0.000 1.126 220 F CA 0.503 58.508 58.000 0.008 0.000 0.937 220 F CB 1.896 40.897 39.000 0.002 0.000 1.146 220 F HN 1.050 nan 8.300 nan 0.000 0.442 221 G N 2.910 111.789 108.800 0.132 0.000 2.699 221 G HA2 -0.453 3.505 3.960 -0.003 0.000 0.351 221 G HA3 -0.453 3.505 3.960 -0.003 0.000 0.351 221 G C 1.165 176.099 174.900 0.057 0.000 1.191 221 G CA 1.319 46.468 45.100 0.082 0.000 0.953 221 G HN 0.557 nan 8.290 nan 0.000 0.557 222 D N 2.108 122.544 120.400 0.061 0.000 2.081 222 D HA 0.050 4.688 4.640 -0.003 0.000 0.194 222 D C 1.682 178.007 176.300 0.041 0.000 0.986 222 D CA 1.355 55.380 54.000 0.043 0.000 0.837 222 D CB -0.676 40.147 40.800 0.039 0.000 0.985 222 D HN 0.895 nan 8.370 nan 0.000 0.448 223 E N 0.645 120.880 120.200 0.057 0.000 2.739 223 E HA -0.089 4.260 4.350 -0.003 0.000 0.278 223 E C -0.562 176.058 176.600 0.033 0.000 0.978 223 E CA 0.057 56.488 56.400 0.051 0.000 0.978 223 E CB 0.216 29.963 29.700 0.079 0.000 0.982 223 E HN 0.013 nan 8.360 nan 0.000 0.469 224 L N 2.800 124.037 121.223 0.023 0.000 2.350 224 L HA 0.087 4.425 4.340 -0.003 0.000 0.275 224 L C 1.550 178.427 176.870 0.010 0.000 1.099 224 L CA 0.264 55.112 54.840 0.013 0.000 0.808 224 L CB 1.330 43.396 42.059 0.012 0.000 1.149 224 L HN 0.804 nan 8.230 nan 0.000 0.442 225 S N 1.784 117.485 115.700 0.002 0.000 2.402 225 S HA -0.014 4.454 4.470 -0.003 0.000 0.229 225 S C 0.578 175.176 174.600 -0.003 0.000 1.021 225 S CA 0.316 58.513 58.200 -0.005 0.000 0.974 225 S CB -0.225 62.965 63.200 -0.017 0.000 0.800 225 S HN 0.397 nan 8.310 nan 0.000 0.484 226 L N 2.940 124.167 121.223 0.007 0.000 2.298 226 L HA 0.661 4.999 4.340 -0.003 0.000 0.284 226 L C -0.754 176.121 176.870 0.008 0.000 1.013 226 L CA -0.800 54.048 54.840 0.014 0.000 0.824 226 L CB 1.778 43.862 42.059 0.043 0.000 1.221 226 L HN 0.251 nan 8.230 nan 0.000 0.418 227 V N 1.409 121.314 119.914 -0.015 0.000 2.735 227 V HA 0.759 4.877 4.120 -0.003 0.000 0.310 227 V C -0.056 175.996 176.094 -0.070 0.000 1.061 227 V CA -0.213 62.066 62.300 -0.035 0.000 0.913 227 V CB 1.568 33.365 31.823 -0.044 0.000 1.005 227 V HN 0.840 nan 8.190 nan 0.000 0.428 228 T N 2.924 117.428 114.554 -0.084 0.000 2.771 228 T HA 0.464 4.812 4.350 -0.003 0.000 0.291 228 T C 0.671 175.226 174.700 -0.241 0.000 0.954 228 T CA -0.427 61.592 62.100 -0.134 0.000 1.045 228 T CB 1.150 69.954 68.868 -0.105 0.000 0.917 228 T HN 0.529 nan 8.240 nan 0.000 0.484 229 L N 3.171 124.149 121.223 -0.408 0.000 2.034 229 L HA 0.419 4.757 4.340 -0.003 0.000 0.203 229 L C 0.330 176.552 176.870 -1.080 0.000 1.074 229 L CA 1.338 55.656 54.840 -0.870 0.000 0.748 229 L CB -0.904 40.408 42.059 -1.245 0.000 0.905 229 L HN 0.768 nan 8.230 nan 0.000 0.439 230 F N -1.294 118.621 119.950 -0.059 0.000 2.613 230 F HA 0.624 5.150 4.527 -0.003 0.000 0.314 230 F C 0.111 175.824 175.800 -0.145 0.000 1.075 230 F CA -1.229 56.720 58.000 -0.085 0.000 0.945 230 F CB 1.378 40.326 39.000 -0.087 0.000 1.310 230 F HN -0.145 nan 8.300 nan 0.000 0.467 231 R N 0.060 120.569 120.500 0.015 0.000 2.774 231 R HA 0.876 5.214 4.340 -0.003 0.000 0.272 231 R C -2.139 174.049 176.300 -0.186 0.000 1.000 231 R CA -0.663 55.347 56.100 -0.151 0.000 0.906 231 R CB 1.598 31.818 30.300 -0.133 0.000 1.227 231 R HN 0.782 nan 8.270 nan 0.000 0.468 232 c N 1.986 120.385 118.600 -0.336 0.000 2.507 232 c HA 0.788 5.357 4.570 -0.003 0.000 0.319 232 c C -1.060 172.938 174.090 -0.152 0.000 1.208 232 c CA -0.452 55.738 56.329 -0.232 0.000 1.619 232 c CB 1.201 43.508 42.510 -0.338 0.000 2.230 232 c HN 0.785 nan 8.230 nan 0.000 0.492 233 I N 3.918 124.433 120.570 -0.091 0.000 2.656 233 I HA 0.621 4.789 4.170 -0.003 0.000 0.292 233 I C -1.061 174.998 176.117 -0.097 0.000 1.144 233 I CA 0.199 61.419 61.300 -0.134 0.000 1.038 233 I CB 1.924 39.839 38.000 -0.141 0.000 1.244 233 I HN 0.714 nan 8.210 nan 0.000 0.420 234 Q N 4.928 124.638 119.800 -0.150 0.000 2.289 234 Q HA 0.524 4.863 4.340 -0.003 0.000 0.270 234 Q C -1.504 174.407 176.000 -0.148 0.000 1.038 234 Q CA -0.575 55.175 55.803 -0.088 0.000 0.812 234 Q CB 1.708 30.456 28.738 0.016 0.000 1.300 234 Q HN 0.633 nan 8.270 nan 0.000 0.427 235 N N 3.223 121.860 118.700 -0.105 0.000 2.530 235 N HA 0.299 5.037 4.740 -0.003 0.000 0.273 235 N C -0.630 174.843 175.510 -0.063 0.000 1.173 235 N CA 0.268 53.251 53.050 -0.112 0.000 0.967 235 N CB 0.612 39.063 38.487 -0.060 0.000 1.109 235 N HN 0.544 nan 8.380 nan 0.000 0.453 236 M N 2.396 121.961 119.600 -0.058 0.000 2.436 236 M HA 0.458 4.936 4.480 -0.003 0.000 0.331 236 M C -2.072 174.236 176.300 0.013 0.000 1.135 236 M CA -2.015 53.278 55.300 -0.012 0.000 0.987 236 M CB 1.389 33.981 32.600 -0.013 0.000 1.687 236 M HN 0.281 nan 8.290 nan 0.000 0.445 237 P HA 0.265 nan 4.420 nan 0.000 0.279 237 P C 0.084 177.401 177.300 0.028 0.000 1.276 237 P CA -0.198 62.917 63.100 0.025 0.000 0.801 237 P CB 1.351 33.064 31.700 0.023 0.000 1.127 238 E N -0.352 119.864 120.200 0.026 0.000 2.072 238 E HA -0.027 4.321 4.350 -0.003 0.000 0.190 238 E C 0.882 177.495 176.600 0.022 0.000 0.982 238 E CA 1.424 57.840 56.400 0.025 0.000 0.803 238 E CB -0.502 29.211 29.700 0.021 0.000 0.755 238 E HN 0.645 nan 8.360 nan 0.000 0.453 239 T N -1.700 112.866 114.554 0.020 0.000 2.912 239 T HA 0.378 4.726 4.350 -0.003 0.000 0.288 239 T C 0.399 175.111 174.700 0.020 0.000 1.030 239 T CA -0.831 61.280 62.100 0.019 0.000 1.020 239 T CB 1.810 70.688 68.868 0.016 0.000 1.056 239 T HN -0.020 nan 8.240 nan 0.000 0.480 240 L N 0.269 121.504 121.223 0.019 0.000 3.739 240 L HA -0.074 4.264 4.340 -0.003 0.000 0.442 240 L C -1.925 174.960 176.870 0.025 0.000 1.241 240 L CA 0.154 55.006 54.840 0.021 0.000 0.819 240 L CB -2.482 39.588 42.059 0.019 0.000 1.679 240 L HN 0.748 nan 8.230 nan 0.000 0.889 241 P HA 0.053 nan 4.420 nan 0.000 0.263 241 P C 0.096 177.421 177.300 0.042 0.000 1.195 241 P CA 0.502 63.625 63.100 0.037 0.000 0.762 241 P CB 0.556 32.281 31.700 0.041 0.000 0.799 242 N N 2.859 121.587 118.700 0.046 0.000 2.824 242 N HA 0.162 4.900 4.740 -0.003 0.000 0.224 242 N C -1.334 174.209 175.510 0.054 0.000 1.418 242 N CA -0.370 52.707 53.050 0.045 0.000 0.743 242 N CB 0.219 38.725 38.487 0.032 0.000 1.395 242 N HN 0.362 nan 8.380 nan 0.000 0.548 243 N N 0.295 119.044 118.700 0.081 0.000 2.346 243 N HA 0.291 5.029 4.740 -0.003 0.000 0.289 243 N C -0.976 174.600 175.510 0.109 0.000 1.027 243 N CA -0.641 52.468 53.050 0.098 0.000 0.864 243 N CB 1.561 40.117 38.487 0.115 0.000 1.370 243 N HN 0.268 nan 8.380 nan 0.000 0.481 244 S N 0.611 116.357 115.700 0.075 0.000 2.617 244 S HA 0.580 5.048 4.470 -0.003 0.000 0.283 244 S C -0.509 174.164 174.600 0.121 0.000 1.189 244 S CA -0.635 57.589 58.200 0.040 0.000 1.036 244 S CB 1.466 64.689 63.200 0.039 0.000 1.014 244 S HN 0.584 nan 8.310 nan 0.000 0.522 245 c N 3.087 121.770 118.600 0.138 0.000 2.481 245 c HA 0.701 5.269 4.570 -0.003 0.000 0.324 245 c C -1.307 172.957 174.090 0.290 0.000 1.170 245 c CA -0.645 55.837 56.329 0.256 0.000 1.361 245 c CB 0.166 42.926 42.510 0.417 0.000 1.977 245 c HN 0.980 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 0.727 5.275 4.550 -0.003 0.000 0.343 246 Y C -0.254 175.699 175.900 0.089 0.000 0.973 246 Y CA 0.010 58.177 58.100 0.111 0.000 1.064 246 Y CB 1.641 40.164 38.460 0.104 0.000 1.207 246 Y HN 0.666 nan 8.280 nan 0.000 0.452 247 S N 3.805 119.284 115.700 -0.368 0.000 2.537 247 S HA 0.914 5.382 4.470 -0.003 0.000 0.270 247 S C -1.710 172.572 174.600 -0.529 0.000 1.142 247 S CA -0.046 58.002 58.200 -0.254 0.000 0.870 247 S CB 1.235 64.352 63.200 -0.139 0.000 1.112 247 S HN 1.200 nan 8.310 nan 0.000 0.466 248 A N 1.834 124.403 122.820 -0.418 0.000 2.594 248 A HA 1.021 5.339 4.320 -0.003 0.000 0.291 248 A C -0.094 176.946 177.584 -0.907 0.000 1.105 248 A CA -0.203 51.457 52.037 -0.628 0.000 0.694 248 A CB 1.269 20.031 19.000 -0.396 0.000 1.291 248 A HN 1.635 nan 8.150 nan 0.000 0.410 249 G N -0.707 107.345 108.800 -1.248 0.000 2.550 249 G HA2 0.566 4.524 3.960 -0.003 0.000 0.293 249 G HA3 0.566 4.524 3.960 -0.003 0.000 0.293 249 G C -1.611 173.143 174.900 -0.243 0.000 1.402 249 G CA -0.562 43.913 45.100 -1.041 0.000 0.784 249 G HN 0.761 nan 8.290 nan 0.000 0.482 250 I N 0.398 121.091 120.570 0.206 0.000 2.493 250 I HA 0.724 4.892 4.170 -0.003 0.000 0.298 250 I C 0.245 176.636 176.117 0.457 0.000 0.998 250 I CA -0.844 60.681 61.300 0.375 0.000 1.137 250 I CB 1.985 40.194 38.000 0.348 0.000 1.310 250 I HN 0.809 nan 8.210 nan 0.000 0.445 251 A N 4.894 127.954 122.820 0.400 0.000 2.589 251 A HA 0.498 4.816 4.320 -0.003 0.000 0.296 251 A C -1.163 176.512 177.584 0.151 0.000 1.062 251 A CA -0.759 51.432 52.037 0.257 0.000 0.686 251 A CB 1.722 20.826 19.000 0.174 0.000 1.282 251 A HN 0.697 nan 8.150 nan 0.000 0.404 252 K N 1.763 122.134 120.400 -0.049 0.000 2.248 252 K HA 0.544 4.862 4.320 -0.003 0.000 0.281 252 K C -1.221 175.326 176.600 -0.089 0.000 1.054 252 K CA -0.415 55.704 56.287 -0.280 0.000 0.903 252 K CB 0.298 32.434 32.500 -0.608 0.000 1.077 252 K HN 0.467 nan 8.250 nan 0.000 0.474 253 L N 3.300 124.529 121.223 0.011 0.000 2.330 253 L HA 0.428 4.766 4.340 -0.003 0.000 0.271 253 L C 0.010 176.871 176.870 -0.015 0.000 1.013 253 L CA -0.441 54.368 54.840 -0.052 0.000 0.816 253 L CB 1.595 43.522 42.059 -0.222 0.000 1.287 253 L HN 0.696 nan 8.230 nan 0.000 0.435 254 E N 0.571 120.739 120.200 -0.054 0.000 2.214 254 E HA 0.222 4.570 4.350 -0.003 0.000 0.274 254 E C -0.683 175.877 176.600 -0.065 0.000 0.977 254 E CA -0.773 55.608 56.400 -0.032 0.000 0.827 254 E CB 1.742 31.419 29.700 -0.039 0.000 1.130 254 E HN 0.503 nan 8.360 nan 0.000 0.394 255 E N 0.738 120.924 120.200 -0.024 0.000 2.558 255 E HA -0.024 4.324 4.350 -0.003 0.000 0.255 255 E C 0.553 177.099 176.600 -0.091 0.000 0.968 255 E CA 1.061 57.441 56.400 -0.034 0.000 0.939 255 E CB 0.064 29.768 29.700 0.007 0.000 0.921 255 E HN 0.759 nan 8.360 nan 0.000 0.477 256 G N 4.202 112.943 108.800 -0.100 0.000 2.278 256 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.210 256 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.210 256 G C -0.081 174.737 174.900 -0.136 0.000 1.000 256 G CA 0.008 45.036 45.100 -0.119 0.000 0.635 256 G HN 0.643 nan 8.290 nan 0.000 0.495 257 D N 1.512 121.821 120.400 -0.152 0.000 2.368 257 D HA 0.517 5.155 4.640 -0.003 0.000 0.240 257 D C 0.557 176.773 176.300 -0.139 0.000 1.169 257 D CA 0.561 54.473 54.000 -0.146 0.000 0.906 257 D CB 0.726 41.433 40.800 -0.156 0.000 1.187 257 D HN 0.561 nan 8.370 nan 0.000 0.435 258 E N 0.057 120.190 120.200 -0.111 0.000 2.317 258 E HA 0.506 4.854 4.350 -0.003 0.000 0.270 258 E C -0.751 175.812 176.600 -0.061 0.000 0.885 258 E CA -0.706 55.641 56.400 -0.089 0.000 0.760 258 E CB 2.037 31.705 29.700 -0.054 0.000 1.227 258 E HN 0.181 nan 8.360 nan 0.000 0.434 259 L N 2.589 123.789 121.223 -0.038 0.000 2.346 259 L HA 0.451 4.789 4.340 -0.003 0.000 0.276 259 L C -0.453 176.564 176.870 0.245 0.000 1.006 259 L CA -0.622 54.260 54.840 0.070 0.000 0.817 259 L CB 1.591 43.651 42.059 0.001 0.000 1.272 259 L HN 0.525 nan 8.230 nan 0.000 0.421 260 Q N 3.349 123.297 119.800 0.247 0.000 2.416 260 Q HA 0.634 4.972 4.340 -0.003 0.000 0.281 260 Q C -1.756 174.204 176.000 -0.066 0.000 1.067 260 Q CA -0.908 55.022 55.803 0.211 0.000 0.809 260 Q CB 3.053 31.913 28.738 0.203 0.000 1.418 260 Q HN 0.622 nan 8.270 nan 0.000 0.411 261 L N 1.999 123.074 121.223 -0.247 0.000 2.280 261 L HA 0.855 5.193 4.340 -0.003 0.000 0.287 261 L C -1.312 175.495 176.870 -0.106 0.000 1.023 261 L CA -0.439 54.177 54.840 -0.374 0.000 0.819 261 L CB 1.266 42.920 42.059 -0.676 0.000 1.212 261 L HN 0.901 nan 8.230 nan 0.000 0.420 262 A N 6.264 128.951 122.820 -0.221 0.000 2.355 262 A HA 0.726 5.044 4.320 -0.003 0.000 0.317 262 A C -0.867 176.399 177.584 -0.529 0.000 1.094 262 A CA -0.568 51.139 52.037 -0.550 0.000 0.764 262 A CB 1.103 19.719 19.000 -0.640 0.000 1.230 262 A HN 0.696 nan 8.150 nan 0.000 0.448 263 I N 2.971 123.186 120.570 -0.593 0.000 2.330 263 I HA 0.285 4.453 4.170 -0.003 0.000 0.289 263 I C -2.168 173.688 176.117 -0.435 0.000 1.001 263 I CA -2.038 59.050 61.300 -0.352 0.000 1.193 263 I CB 2.276 40.181 38.000 -0.158 0.000 1.345 263 I HN 0.372 nan 8.210 nan 0.000 0.461 264 P HA 0.124 nan 4.420 nan 0.000 0.231 264 P C -0.664 176.645 177.300 0.014 0.000 1.756 264 P CA 0.004 63.008 63.100 -0.160 0.000 0.990 264 P CB -0.154 31.474 31.700 -0.121 0.000 1.973 265 R N 0.366 120.878 120.500 0.021 0.000 2.594 265 R HA 0.249 4.587 4.340 -0.003 0.000 0.265 265 R C -1.135 175.185 176.300 0.033 0.000 1.070 265 R CA -0.502 55.614 56.100 0.026 0.000 0.909 265 R CB 1.177 31.468 30.300 -0.014 0.000 1.243 265 R HN -0.047 nan 8.270 nan 0.000 0.455 266 E N 2.592 122.814 120.200 0.038 0.000 2.290 266 E HA 0.167 4.515 4.350 -0.003 0.000 0.277 266 E C -0.695 175.917 176.600 0.019 0.000 1.035 266 E CA -0.092 56.327 56.400 0.032 0.000 0.873 266 E CB 0.378 30.094 29.700 0.027 0.000 1.029 266 E HN 0.660 nan 8.360 nan 0.000 0.419 267 N N 2.258 120.967 118.700 0.015 0.000 2.641 267 N HA -0.276 4.462 4.740 -0.003 0.000 0.267 267 N C 0.446 175.959 175.510 0.005 0.000 1.087 267 N CA 0.439 53.493 53.050 0.007 0.000 0.731 267 N CB -0.886 37.606 38.487 0.009 0.000 0.886 267 N HN 0.687 nan 8.380 nan 0.000 0.547 268 A N 1.099 123.918 122.820 -0.002 0.000 1.882 268 A HA -0.235 4.083 4.320 -0.003 0.000 0.220 268 A C 1.254 178.859 177.584 0.035 0.000 1.253 268 A CA 2.457 54.502 52.037 0.014 0.000 0.664 268 A CB -0.253 18.753 19.000 0.011 0.000 0.838 268 A HN 0.836 nan 8.150 nan 0.000 0.460 269 Q N -1.901 117.910 119.800 0.018 0.000 2.232 269 Q HA -0.068 4.271 4.340 -0.003 0.000 0.281 269 Q C -0.346 175.672 176.000 0.030 0.000 1.215 269 Q CA 0.903 56.719 55.803 0.021 0.000 0.593 269 Q CB -2.056 26.702 28.738 0.033 0.000 0.961 269 Q HN 1.048 nan 8.270 nan 0.000 0.341 270 I N -4.102 116.454 120.570 -0.023 0.000 3.861 270 I HA 0.767 4.935 4.170 -0.003 0.000 0.262 270 I C 0.874 176.934 176.117 -0.095 0.000 1.269 270 I CA -0.270 60.978 61.300 -0.086 0.000 1.140 270 I CB 1.289 39.183 38.000 -0.177 0.000 1.424 270 I HN 0.091 nan 8.210 nan 0.000 0.527 271 S N -0.801 114.818 115.700 -0.134 0.000 2.499 271 S HA 0.257 4.725 4.470 -0.003 0.000 0.225 271 S C 1.223 175.781 174.600 -0.070 0.000 1.050 271 S CA 0.023 58.173 58.200 -0.084 0.000 0.928 271 S CB -0.199 62.958 63.200 -0.072 0.000 0.803 271 S HN 0.627 nan 8.310 nan 0.000 0.506 272 L N 1.323 122.486 121.223 -0.099 0.000 4.813 272 L HA -0.201 4.137 4.340 -0.003 0.000 0.434 272 L C -0.410 176.452 176.870 -0.013 0.000 1.106 272 L CA 0.843 55.636 54.840 -0.079 0.000 0.991 272 L CB -2.588 39.425 42.059 -0.078 0.000 2.005 272 L HN 0.382 nan 8.230 nan 0.000 0.817 273 D N 0.143 120.549 120.400 0.010 0.000 2.336 273 D HA 0.433 5.071 4.640 -0.003 0.000 0.249 273 D C 1.627 177.992 176.300 0.109 0.000 1.213 273 D CA 0.886 54.916 54.000 0.049 0.000 0.870 273 D CB 1.242 42.069 40.800 0.044 0.000 1.076 273 D HN 0.245 nan 8.370 nan 0.000 0.483 274 G N 3.337 112.210 108.800 0.122 0.000 2.581 274 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.223 274 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.223 274 G C 1.024 176.063 174.900 0.233 0.000 1.094 274 G CA 1.099 46.310 45.100 0.185 0.000 0.736 274 G HN 0.635 nan 8.290 nan 0.000 0.588 275 D N -1.019 119.495 120.400 0.190 0.000 2.363 275 D HA 0.150 4.788 4.640 -0.003 0.000 0.214 275 D C 1.335 177.826 176.300 0.319 0.000 1.093 275 D CA -0.010 54.102 54.000 0.187 0.000 0.837 275 D CB 0.424 41.284 40.800 0.100 0.000 0.948 275 D HN 0.196 nan 8.370 nan 0.000 0.507 276 V N -0.873 119.253 119.914 0.353 0.000 3.426 276 V HA 0.217 4.335 4.120 -0.003 0.000 0.271 276 V C -0.289 175.893 176.094 0.147 0.000 1.530 276 V CA 0.672 63.149 62.300 0.295 0.000 1.021 276 V CB 0.917 32.815 31.823 0.124 0.000 0.824 276 V HN 0.147 nan 8.190 nan 0.000 0.432 277 T N 3.337 118.005 114.554 0.191 0.000 2.977 277 T HA 0.612 4.960 4.350 -0.003 0.000 0.346 277 T C -0.905 174.009 174.700 0.356 0.000 1.140 277 T CA -0.160 61.961 62.100 0.034 0.000 1.040 277 T CB 0.252 69.096 68.868 -0.040 0.000 1.046 277 T HN 0.368 nan 8.240 nan 0.000 0.494 278 F N 0.980 121.105 119.950 0.291 0.000 2.629 278 F HA 0.924 5.450 4.527 -0.003 0.000 0.316 278 F C -1.558 174.260 175.800 0.031 0.000 1.081 278 F CA -1.954 56.187 58.000 0.235 0.000 0.954 278 F CB 1.373 40.496 39.000 0.205 0.000 1.337 278 F HN 0.288 nan 8.300 nan 0.000 0.474 279 F N 0.616 120.327 119.950 -0.399 0.000 2.581 279 F HA 0.859 5.384 4.527 -0.003 0.000 0.311 279 F C -0.659 174.721 175.800 -0.700 0.000 1.113 279 F CA -1.329 56.256 58.000 -0.692 0.000 0.935 279 F CB 1.951 40.218 39.000 -1.222 0.000 1.232 279 F HN 0.958 nan 8.300 nan 0.000 0.445 280 G N 2.207 110.253 108.800 -1.257 0.000 2.677 280 G HA2 0.802 4.760 3.960 -0.003 0.000 0.291 280 G HA3 0.802 4.760 3.960 -0.003 0.000 0.291 280 G C -2.438 171.767 174.900 -1.159 0.000 1.435 280 G CA -0.397 43.913 45.100 -1.317 0.000 0.826 280 G HN 1.143 nan 8.290 nan 0.000 0.491 281 A N 0.220 122.736 122.820 -0.507 0.000 2.455 281 A HA 0.794 5.112 4.320 -0.003 0.000 0.300 281 A C -1.385 176.316 177.584 0.194 0.000 1.040 281 A CA -0.522 51.434 52.037 -0.135 0.000 0.697 281 A CB 1.725 20.583 19.000 -0.237 0.000 1.265 281 A HN 1.256 nan 8.150 nan 0.000 0.407 282 L N 2.040 123.502 121.223 0.399 0.000 2.356 282 L HA 0.565 4.903 4.340 -0.003 0.000 0.277 282 L C -0.207 176.849 176.870 0.310 0.000 0.996 282 L CA -0.679 54.389 54.840 0.380 0.000 0.822 282 L CB 1.614 43.937 42.059 0.440 0.000 1.256 282 L HN 0.825 nan 8.230 nan 0.000 0.413 283 K N 5.698 126.172 120.400 0.123 0.000 2.316 283 K HA 0.365 4.683 4.320 -0.003 0.000 0.289 283 K C -0.776 175.725 176.600 -0.166 0.000 1.070 283 K CA -0.531 55.577 56.287 -0.298 0.000 0.928 283 K CB 0.636 32.882 32.500 -0.424 0.000 1.039 283 K HN 0.635 nan 8.250 nan 0.000 0.480 284 L N 5.410 126.538 121.223 -0.158 0.000 2.455 284 L HA 0.052 4.390 4.340 -0.003 0.000 0.272 284 L C 0.744 177.562 176.870 -0.087 0.000 1.174 284 L CA -0.479 54.325 54.840 -0.060 0.000 0.869 284 L CB 0.186 42.249 42.059 0.007 0.000 1.130 284 L HN 0.617 nan 8.230 nan 0.000 0.474 285 L N 0.000 121.186 121.223 -0.062 0.000 2.949 285 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 285 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 285 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502