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_Q 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 3.516 118.072 114.554 0.004 0.000 2.900 143 T HA 0.484 4.833 4.350 -0.000 0.000 0.295 143 T C -0.716 173.990 174.700 0.010 0.000 1.044 143 T CA -0.529 61.576 62.100 0.009 0.000 0.995 143 T CB 2.414 71.292 68.868 0.018 0.000 1.072 143 T HN 0.686 nan 8.240 nan 0.000 0.473 144 Q N 2.416 122.227 119.800 0.018 0.000 2.421 144 Q HA 0.226 4.566 4.340 -0.000 0.000 0.242 144 Q C -0.673 175.360 176.000 0.056 0.000 1.024 144 Q CA -0.675 55.141 55.803 0.022 0.000 0.891 144 Q CB 0.595 29.348 28.738 0.025 0.000 1.222 144 Q HN 0.516 nan 8.270 nan 0.000 0.483 145 D N 1.707 122.138 120.400 0.052 0.000 2.368 145 D HA 0.234 4.874 4.640 -0.000 0.000 0.240 145 D C -0.081 176.296 176.300 0.128 0.000 1.169 145 D CA 0.062 54.115 54.000 0.089 0.000 0.906 145 D CB 0.798 41.646 40.800 0.080 0.000 1.187 145 D HN 0.607 nan 8.370 nan 0.000 0.435 146 C N -0.126 119.257 119.300 0.138 0.000 3.289 146 C HA 0.744 5.204 4.460 -0.000 0.000 0.354 146 C C -1.222 173.721 174.990 -0.080 0.000 1.201 146 C CA -1.176 57.914 59.018 0.120 0.000 1.199 146 C CB 0.021 27.902 27.740 0.235 0.000 1.511 146 C HN 0.687 nan 8.230 nan 0.000 0.506 147 L N 1.445 122.517 121.223 -0.252 0.000 2.422 147 L HA 0.804 5.144 4.340 -0.000 0.000 0.264 147 L C -0.948 175.546 176.870 -0.626 0.000 0.984 147 L CA -0.076 54.440 54.840 -0.541 0.000 0.819 147 L CB 2.014 43.860 42.059 -0.355 0.000 1.330 147 L HN 1.037 nan 8.230 nan 0.000 0.410 148 Q N 3.721 123.030 119.800 -0.818 0.000 2.372 148 Q HA 0.700 5.040 4.340 -0.000 0.000 0.273 148 Q C -2.100 173.697 176.000 -0.339 0.000 1.078 148 Q CA -0.715 54.792 55.803 -0.493 0.000 0.806 148 Q CB 2.422 31.007 28.738 -0.255 0.000 1.332 148 Q HN 0.724 nan 8.270 nan 0.000 0.435 149 L N 4.344 125.400 121.223 -0.280 0.000 2.370 149 L HA 0.703 5.043 4.340 -0.000 0.000 0.266 149 L C -0.468 176.449 176.870 0.079 0.000 1.002 149 L CA -1.049 53.701 54.840 -0.149 0.000 0.818 149 L CB 2.026 43.849 42.059 -0.393 0.000 1.325 149 L HN 0.672 nan 8.230 nan 0.000 0.418 150 I N -0.898 119.868 120.570 0.326 0.000 2.828 150 I HA 0.822 4.992 4.170 -0.000 0.000 0.302 150 I C -0.000 176.457 176.117 0.567 0.000 1.101 150 I CA -1.013 60.573 61.300 0.478 0.000 1.031 150 I CB 2.079 40.263 38.000 0.307 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.456 125.545 122.820 0.449 0.000 2.540 151 A HA 0.107 4.427 4.320 -0.000 0.000 0.239 151 A C -0.278 177.357 177.584 0.085 0.000 1.061 151 A CA 0.280 52.384 52.037 0.112 0.000 0.758 151 A CB -0.137 18.851 19.000 -0.020 0.000 0.991 151 A HN 0.804 nan 8.150 nan 0.000 0.502 152 D N 1.717 122.120 120.400 0.005 0.000 2.467 152 D HA 0.290 4.930 4.640 -0.000 0.000 0.220 152 D C 1.217 177.506 176.300 -0.018 0.000 1.103 152 D CA 0.337 54.347 54.000 0.018 0.000 0.886 152 D CB 0.333 41.145 40.800 0.020 0.000 1.025 152 D HN 0.381 nan 8.370 nan 0.000 0.514 153 S N 2.652 118.352 115.700 -0.001 0.000 2.537 153 S HA -0.115 4.354 4.470 -0.000 0.000 0.240 153 S C 1.129 175.723 174.600 -0.010 0.000 0.981 153 S CA 0.385 58.579 58.200 -0.011 0.000 0.948 153 S CB 0.002 63.205 63.200 0.005 0.000 0.759 153 S HN 0.466 nan 8.310 nan 0.000 0.531 154 E N 1.091 121.288 120.200 -0.004 0.000 2.479 154 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 154 E C -0.112 176.481 176.600 -0.011 0.000 1.049 154 E CA 0.270 56.668 56.400 -0.003 0.000 0.870 154 E CB 0.381 30.084 29.700 0.006 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.120 116.660 114.554 -0.023 0.000 2.907 155 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 155 T C -2.577 172.097 174.700 -0.043 0.000 1.043 155 T CA -1.346 60.735 62.100 -0.031 0.000 1.003 155 T CB 2.659 71.506 68.868 -0.035 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.275 nan 4.420 nan 0.000 0.284 156 P C -0.197 177.072 177.300 -0.053 0.000 1.258 156 P CA -0.473 62.602 63.100 -0.040 0.000 0.824 156 P CB 0.313 31.998 31.700 -0.026 0.000 1.038 157 T N -0.313 114.207 114.554 -0.057 0.000 2.946 157 T HA 0.192 4.541 4.350 -0.000 0.000 0.311 157 T C 0.697 175.384 174.700 -0.022 0.000 1.063 157 T CA -0.346 61.717 62.100 -0.061 0.000 1.139 157 T CB -0.279 68.557 68.868 -0.053 0.000 0.994 157 T HN 0.210 nan 8.240 nan 0.000 0.547 158 I N 2.890 123.461 120.570 0.000 0.000 2.371 158 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 158 I C 0.538 176.725 176.117 0.116 0.000 1.028 158 I CA -0.651 60.671 61.300 0.037 0.000 1.345 158 I CB 0.889 38.899 38.000 0.017 0.000 1.407 158 I HN 0.529 nan 8.210 nan 0.000 0.501 159 Q N 6.855 126.705 119.800 0.083 0.000 2.307 159 Q HA 0.385 4.725 4.340 -0.000 0.000 0.262 159 Q C -0.590 175.482 176.000 0.119 0.000 0.961 159 Q CA -0.375 55.496 55.803 0.112 0.000 0.882 159 Q CB 2.158 30.933 28.738 0.061 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.857 121.380 120.400 0.205 0.000 3.278 160 K HA 0.280 4.600 4.320 -0.000 0.000 0.200 160 K C -0.293 176.432 176.600 0.209 0.000 1.107 160 K CA -0.260 56.134 56.287 0.179 0.000 0.923 160 K CB 1.038 33.641 32.500 0.170 0.000 0.787 160 K HN 0.931 nan 8.250 nan 0.000 0.481 161 G N 1.001 109.881 108.800 0.133 0.000 3.106 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G C 0.374 175.313 174.900 0.065 0.000 0.563 161 G CA 0.377 45.528 45.100 0.084 0.000 0.945 161 G HN 0.358 nan 8.290 nan 0.000 0.470 162 S N 0.228 115.903 115.700 -0.042 0.000 1.811 162 S HA -0.263 4.206 4.470 -0.000 0.000 0.234 162 S C 0.813 175.216 174.600 -0.328 0.000 0.947 162 S CA 2.085 60.144 58.200 -0.235 0.000 1.485 162 S CB -1.256 61.712 63.200 -0.388 0.000 1.892 162 S HN 1.363 nan 8.310 nan 0.000 0.542 163 Y N 1.044 121.366 120.300 0.036 0.000 2.496 163 Y HA 0.642 5.192 4.550 -0.000 0.000 0.331 163 Y C 0.534 176.438 175.900 0.006 0.000 1.140 163 Y CA -0.600 57.484 58.100 -0.027 0.000 1.166 163 Y CB 1.696 40.131 38.460 -0.041 0.000 1.249 163 Y HN 0.001 nan 8.280 nan 0.000 0.479 164 T N 2.895 117.475 114.554 0.043 0.000 2.879 164 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 164 T C -1.296 173.312 174.700 -0.154 0.000 0.993 164 T CA -0.689 61.435 62.100 0.041 0.000 0.975 164 T CB 0.283 69.156 68.868 0.008 0.000 0.981 164 T HN 0.209 nan 8.240 nan 0.000 0.439 165 F N 1.570 121.493 119.950 -0.044 0.000 2.450 165 F HA 0.572 5.099 4.527 -0.000 0.000 0.332 165 F C 0.318 175.966 175.800 -0.253 0.000 1.093 165 F CA -1.143 56.787 58.000 -0.116 0.000 1.003 165 F CB 1.213 40.160 39.000 -0.088 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.599 124.330 119.914 -0.304 0.000 2.583 166 V HA 0.246 4.366 4.120 -0.000 0.000 0.287 166 V C -2.003 173.564 176.094 -0.877 0.000 1.051 166 V CA -1.609 60.275 62.300 -0.694 0.000 1.010 166 V CB 0.964 32.060 31.823 -1.211 0.000 0.988 166 V HN 0.488 nan 8.190 nan 0.000 0.478 167 P HA 0.141 nan 4.420 nan 0.000 0.284 167 P C -0.893 176.181 177.300 -0.377 0.000 1.343 167 P CA -0.357 62.520 63.100 -0.373 0.000 0.826 167 P CB 0.211 31.796 31.700 -0.192 0.000 0.956 168 W N 4.059 125.383 121.300 0.040 0.000 2.237 168 W HA 0.449 5.109 4.660 -0.000 0.000 0.335 168 W C 0.139 176.678 176.519 0.034 0.000 1.230 168 W CA -0.776 56.598 57.345 0.048 0.000 1.253 168 W CB 0.783 30.287 29.460 0.073 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.787 125.227 121.223 0.363 0.000 2.409 169 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 169 L C -0.978 175.995 176.870 0.170 0.000 0.980 169 L CA -1.073 53.888 54.840 0.201 0.000 0.826 169 L CB 1.307 43.459 42.059 0.155 0.000 1.268 169 L HN 0.363 nan 8.230 nan 0.000 0.407 170 L N 3.430 124.712 121.223 0.100 0.000 2.562 170 L HA 0.172 4.512 4.340 -0.000 0.000 0.271 170 L C 1.225 178.132 176.870 0.061 0.000 1.167 170 L CA 1.026 55.890 54.840 0.041 0.000 0.917 170 L CB 0.932 42.999 42.059 0.014 0.000 1.187 170 L HN 0.902 nan 8.230 nan 0.000 0.482 171 S N 5.187 120.914 115.700 0.044 0.000 2.362 171 S HA 0.180 4.650 4.470 -0.000 0.000 0.221 171 S C 0.059 174.797 174.600 0.231 0.000 1.032 171 S CA 0.752 59.032 58.200 0.133 0.000 0.973 171 S CB -0.060 63.234 63.200 0.156 0.000 0.849 171 S HN 0.689 nan 8.310 nan 0.000 0.465 172 F N -0.262 119.695 119.950 0.011 0.000 2.725 172 F HA 0.593 5.120 4.527 -0.000 0.000 0.311 172 F C -1.405 174.395 175.800 -0.001 0.000 1.121 172 F CA -1.208 56.797 58.000 0.008 0.000 0.978 172 F CB 0.858 39.864 39.000 0.010 0.000 1.274 172 F HN -0.072 nan 8.300 nan 0.000 0.440 173 K N 3.934 124.357 120.400 0.038 0.000 2.463 173 K HA 0.575 4.894 4.320 -0.000 0.000 0.255 173 K C -1.676 175.017 176.600 0.155 0.000 0.942 173 K CA -0.756 55.495 56.287 -0.061 0.000 0.814 173 K CB 1.892 34.361 32.500 -0.050 0.000 1.122 173 K HN 1.014 nan 8.250 nan 0.000 0.425 174 R N 3.077 123.684 120.500 0.178 0.000 2.534 174 R HA 0.509 4.849 4.340 -0.000 0.000 0.301 174 R C -0.357 176.012 176.300 0.115 0.000 0.961 174 R CA 0.473 56.698 56.100 0.208 0.000 0.871 174 R CB 1.502 31.996 30.300 0.323 0.000 1.170 174 R HN 0.955 nan 8.270 nan 0.000 0.446 175 G N 1.422 110.272 108.800 0.083 0.000 2.615 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 175 G C 0.049 174.976 174.900 0.045 0.000 1.339 175 G CA 0.012 45.148 45.100 0.060 0.000 0.884 175 G HN 0.755 nan 8.290 nan 0.000 0.559 176 S N -1.683 114.042 115.700 0.042 0.000 2.733 176 S HA 0.593 5.063 4.470 -0.000 0.000 0.247 176 S C 2.005 176.629 174.600 0.040 0.000 1.043 176 S CA 1.103 59.323 58.200 0.032 0.000 1.066 176 S CB 0.875 64.091 63.200 0.026 0.000 1.045 176 S HN 2.124 nan 8.310 nan 0.000 0.586 177 A N 1.482 124.343 122.820 0.067 0.000 2.014 177 A HA 0.484 4.803 4.320 -0.000 0.000 0.218 177 A C 0.719 178.359 177.584 0.094 0.000 1.163 177 A CA 0.552 52.657 52.037 0.114 0.000 0.652 177 A CB -0.246 18.866 19.000 0.187 0.000 0.808 177 A HN 0.547 nan 8.150 nan 0.000 0.449 178 L N -0.901 120.348 121.223 0.044 0.000 2.370 178 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 178 L C -0.501 176.326 176.870 -0.071 0.000 1.002 178 L CA -0.526 54.288 54.840 -0.043 0.000 0.818 178 L CB 2.179 44.194 42.059 -0.072 0.000 1.325 178 L HN 0.190 nan 8.230 nan 0.000 0.418 179 E N 0.688 120.827 120.200 -0.101 0.000 2.408 179 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 179 E C -1.601 174.936 176.600 -0.106 0.000 0.935 179 E CA -0.768 55.580 56.400 -0.086 0.000 0.775 179 E CB 2.966 32.632 29.700 -0.057 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.337 122.487 120.200 -0.083 0.000 2.197 180 E HA 0.227 4.577 4.350 -0.000 0.000 0.281 180 E C -1.253 175.325 176.600 -0.036 0.000 0.995 180 E CA -0.313 56.046 56.400 -0.068 0.000 0.808 180 E CB 1.143 30.815 29.700 -0.046 0.000 1.093 180 E HN 0.282 nan 8.360 nan 0.000 0.394 181 K N 4.403 124.788 120.400 -0.026 0.000 2.637 181 K HA 0.099 4.419 4.320 -0.000 0.000 0.248 181 K C -1.064 175.536 176.600 -0.001 0.000 0.971 181 K CA -0.276 56.000 56.287 -0.017 0.000 0.858 181 K CB 0.741 33.222 32.500 -0.032 0.000 1.170 181 K HN 0.659 nan 8.250 nan 0.000 0.443 182 E N 3.231 123.434 120.200 0.005 0.000 2.210 182 E HA -0.350 4.000 4.350 -0.000 0.000 0.201 182 E C -0.465 176.154 176.600 0.031 0.000 1.339 182 E CA 0.714 57.117 56.400 0.004 0.000 0.699 182 E CB -1.110 28.577 29.700 -0.021 0.000 1.126 182 E HN 0.902 nan 8.360 nan 0.000 0.355 183 N N -0.643 118.109 118.700 0.086 0.000 2.741 183 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 183 N C -0.720 174.951 175.510 0.267 0.000 1.112 183 N CA 1.786 54.956 53.050 0.201 0.000 0.750 183 N CB -0.170 38.404 38.487 0.146 0.000 1.119 183 N HN 0.355 nan 8.380 nan 0.000 0.561 184 K N 0.049 120.532 120.400 0.138 0.000 2.444 184 K HA 0.569 4.888 4.320 -0.000 0.000 0.252 184 K C -0.284 176.317 176.600 0.001 0.000 0.993 184 K CA -0.684 55.674 56.287 0.118 0.000 0.847 184 K CB 1.684 34.223 32.500 0.066 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.638 123.170 120.570 -0.063 0.000 2.315 185 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 185 I C -0.782 175.234 176.117 -0.170 0.000 1.006 185 I CA -0.827 60.351 61.300 -0.204 0.000 1.265 185 I CB 0.925 38.678 38.000 -0.411 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.609 129.739 121.223 -0.154 0.000 2.282 186 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 186 L C -0.386 176.385 176.870 -0.166 0.000 1.033 186 L CA -0.266 54.491 54.840 -0.138 0.000 0.807 186 L CB 1.516 43.519 42.059 -0.093 0.000 1.209 186 L HN 0.261 nan 8.230 nan 0.000 0.423 187 V N 6.296 126.095 119.914 -0.192 0.000 2.583 187 V HA 0.336 4.455 4.120 -0.000 0.000 0.287 187 V C 0.748 176.783 176.094 -0.099 0.000 1.051 187 V CA -0.387 61.791 62.300 -0.204 0.000 1.010 187 V CB 1.014 32.669 31.823 -0.280 0.000 0.988 187 V HN 0.776 nan 8.190 nan 0.000 0.478 188 K N 2.761 123.140 120.400 -0.035 0.000 2.438 188 K HA 0.378 4.698 4.320 -0.000 0.000 0.206 188 K C -0.022 176.595 176.600 0.029 0.000 1.081 188 K CA 0.085 56.367 56.287 -0.008 0.000 1.053 188 K CB 1.239 33.737 32.500 -0.003 0.000 0.908 188 K HN 0.698 nan 8.250 nan 0.000 0.556 189 E N 0.951 121.199 120.200 0.080 0.000 2.287 189 E HA 0.177 4.527 4.350 -0.000 0.000 0.274 189 E C -1.241 175.453 176.600 0.156 0.000 0.896 189 E CA -0.241 56.219 56.400 0.100 0.000 0.788 189 E CB 1.907 31.669 29.700 0.104 0.000 1.244 189 E HN -0.146 nan 8.360 nan 0.000 0.408 190 T N 1.571 116.175 114.554 0.083 0.000 2.946 190 T HA 0.460 4.810 4.350 -0.000 0.000 0.311 190 T C 0.327 175.072 174.700 0.074 0.000 1.063 190 T CA 0.502 62.648 62.100 0.078 0.000 1.139 190 T CB 0.806 69.683 68.868 0.016 0.000 0.994 190 T HN 0.714 nan 8.240 nan 0.000 0.547 191 G N 1.215 110.068 108.800 0.087 0.000 2.317 191 G HA2 0.374 4.333 3.960 -0.000 0.000 0.293 191 G HA3 0.374 4.333 3.960 -0.000 0.000 0.293 191 G C -2.240 172.573 174.900 -0.146 0.000 1.287 191 G CA -0.979 44.057 45.100 -0.107 0.000 0.850 191 G HN 0.483 nan 8.290 nan 0.000 0.515 192 Y N -0.118 120.130 120.300 -0.087 0.000 2.326 192 Y HA 0.731 5.280 4.550 -0.000 0.000 0.337 192 Y C -0.118 175.698 175.900 -0.140 0.000 1.023 192 Y CA -0.266 57.849 58.100 0.026 0.000 1.143 192 Y CB 1.287 39.760 38.460 0.022 0.000 1.183 192 Y HN 0.366 nan 8.280 nan 0.000 0.485 193 F N 2.794 122.895 119.950 0.251 0.000 2.579 193 F HA 0.427 4.954 4.527 -0.000 0.000 0.324 193 F C -0.843 175.130 175.800 0.288 0.000 1.058 193 F CA -1.490 56.639 58.000 0.216 0.000 0.944 193 F CB 1.322 40.391 39.000 0.115 0.000 1.245 193 F HN 0.258 nan 8.300 nan 0.000 0.477 194 F N 4.072 124.216 119.950 0.323 0.000 2.332 194 F HA 0.664 5.191 4.527 -0.000 0.000 0.368 194 F C -0.884 175.083 175.800 0.279 0.000 1.110 194 F CA -1.045 57.105 58.000 0.251 0.000 1.087 194 F CB 0.183 39.296 39.000 0.188 0.000 1.235 194 F HN 0.237 nan 8.300 nan 0.000 0.470 195 I N 7.541 127.954 120.570 -0.262 0.000 2.437 195 I HA 0.387 4.557 4.170 -0.000 0.000 0.298 195 I C -1.085 174.742 176.117 -0.484 0.000 0.984 195 I CA -1.064 60.080 61.300 -0.260 0.000 1.214 195 I CB 1.429 39.430 38.000 0.002 0.000 1.365 195 I HN 0.597 nan 8.210 nan 0.000 0.469 196 Y N 2.623 122.693 120.300 -0.384 0.000 2.571 196 Y HA 0.917 5.467 4.550 -0.000 0.000 0.341 196 Y C -0.528 175.298 175.900 -0.124 0.000 1.076 196 Y CA -1.210 56.649 58.100 -0.401 0.000 1.029 196 Y CB 1.814 40.084 38.460 -0.316 0.000 1.308 196 Y HN 0.632 nan 8.280 nan 0.000 0.461 197 G N 1.752 110.425 108.800 -0.212 0.000 2.766 197 G HA2 0.490 4.449 3.960 -0.000 0.000 0.297 197 G HA3 0.490 4.449 3.960 -0.000 0.000 0.297 197 G C -2.575 172.122 174.900 -0.338 0.000 1.431 197 G CA -0.947 44.042 45.100 -0.186 0.000 1.042 197 G HN 0.888 nan 8.290 nan 0.000 0.542 198 Q N 0.768 120.234 119.800 -0.557 0.000 2.359 198 Q HA 0.736 5.076 4.340 -0.000 0.000 0.274 198 Q C -1.774 173.929 176.000 -0.495 0.000 1.074 198 Q CA -0.731 54.794 55.803 -0.465 0.000 0.810 198 Q CB 2.943 31.367 28.738 -0.523 0.000 1.342 198 Q HN 0.483 nan 8.270 nan 0.000 0.427 199 V N 3.325 123.060 119.914 -0.298 0.000 2.789 199 V HA 0.444 4.564 4.120 -0.000 0.000 0.311 199 V C -1.201 174.680 176.094 -0.355 0.000 1.073 199 V CA -0.910 61.144 62.300 -0.410 0.000 0.921 199 V CB 1.864 33.306 31.823 -0.634 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.941 125.948 121.223 -0.360 0.000 2.262 200 L HA 0.573 4.913 4.340 -0.000 0.000 0.288 200 L C -1.067 175.607 176.870 -0.328 0.000 1.035 200 L CA -0.048 54.668 54.840 -0.206 0.000 0.820 200 L CB 0.324 42.337 42.059 -0.078 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.531 122.836 120.300 0.009 0.000 2.308 201 Y HA 0.423 4.973 4.550 -0.000 0.000 0.329 201 Y C 1.365 177.264 175.900 -0.001 0.000 1.111 201 Y CA -0.016 58.083 58.100 -0.002 0.000 1.179 201 Y CB 1.476 39.933 38.460 -0.006 0.000 1.201 201 Y HN 0.673 nan 8.280 nan 0.000 0.483 202 T N -2.374 112.253 114.554 0.121 0.000 3.288 202 T HA 0.126 4.476 4.350 -0.000 0.000 0.293 202 T C -0.356 174.387 174.700 0.073 0.000 1.008 202 T CA -0.551 61.593 62.100 0.074 0.000 0.929 202 T CB -0.153 68.735 68.868 0.033 0.000 1.152 202 T HN 0.513 nan 8.240 nan 0.000 0.517 203 D N 1.254 121.717 120.400 0.105 0.000 2.255 203 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 203 D C 0.725 177.052 176.300 0.045 0.000 1.078 203 D CA -0.380 53.663 54.000 0.072 0.000 0.896 203 D CB 1.999 42.851 40.800 0.087 0.000 1.194 203 D HN 0.031 nan 8.370 nan 0.000 0.429 204 K N 0.592 121.013 120.400 0.035 0.000 2.365 204 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 204 K C 0.325 176.947 176.600 0.037 0.000 1.042 204 K CA 0.233 56.539 56.287 0.032 0.000 0.987 204 K CB -0.027 32.491 32.500 0.030 0.000 0.779 204 K HN 0.349 nan 8.250 nan 0.000 0.484 205 T N 1.116 115.690 114.554 0.033 0.000 2.939 205 T HA -0.132 4.218 4.350 -0.000 0.000 0.312 205 T C 0.918 175.649 174.700 0.051 0.000 1.064 205 T CA 0.610 62.745 62.100 0.058 0.000 1.136 205 T CB 0.150 69.029 68.868 0.019 0.000 1.035 205 T HN 0.402 nan 8.240 nan 0.000 0.538 206 Y N 1.472 121.749 120.300 -0.039 0.000 2.298 206 Y HA 0.151 4.701 4.550 -0.000 0.000 0.287 206 Y C 0.638 176.504 175.900 -0.057 0.000 1.164 206 Y CA 0.525 58.601 58.100 -0.040 0.000 1.229 206 Y CB 0.063 38.501 38.460 -0.036 0.000 0.977 206 Y HN 0.612 nan 8.280 nan 0.000 0.538 207 A N 1.380 123.666 122.820 -0.890 0.000 2.465 207 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 207 A C -0.934 176.312 177.584 -0.563 0.000 1.041 207 A CA -0.930 50.620 52.037 -0.811 0.000 0.718 207 A CB 1.083 19.375 19.000 -1.180 0.000 1.266 207 A HN 0.200 nan 8.150 nan 0.000 0.403 208 M N 0.911 120.207 119.600 -0.507 0.000 2.761 208 M HA 0.899 5.379 4.480 -0.000 0.000 0.305 208 M C 0.489 176.307 176.300 -0.802 0.000 1.235 208 M CA -0.085 54.808 55.300 -0.678 0.000 0.850 208 M CB 1.677 33.750 32.600 -0.879 0.000 1.744 208 M HN 1.646 nan 8.290 nan 0.000 0.480 209 G N 0.132 108.350 108.800 -0.969 0.000 2.337 209 G HA2 0.448 4.408 3.960 -0.000 0.000 0.298 209 G HA3 0.448 4.408 3.960 -0.000 0.000 0.298 209 G C -2.010 172.830 174.900 -0.099 0.000 1.335 209 G CA -0.779 44.003 45.100 -0.530 0.000 0.875 209 G HN 1.100 nan 8.290 nan 0.000 0.579 210 H N -2.091 116.984 119.070 0.009 0.000 2.960 210 H HA 0.838 5.394 4.556 -0.000 0.000 0.338 210 H C -0.946 174.363 175.328 -0.033 0.000 1.261 210 H CA -1.298 54.756 56.048 0.009 0.000 1.136 210 H CB 1.547 31.334 29.762 0.041 0.000 1.875 210 H HN 0.559 nan 8.280 nan 0.000 0.550 211 L N 1.407 122.667 121.223 0.061 0.000 2.362 211 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 211 L C -0.736 176.140 176.870 0.010 0.000 0.998 211 L CA -0.859 53.986 54.840 0.008 0.000 0.820 211 L CB 2.099 44.144 42.059 -0.023 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.169 123.769 120.570 0.050 0.000 2.307 212 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 212 I C -0.177 175.951 176.117 0.019 0.000 1.054 212 I CA -0.159 61.171 61.300 0.050 0.000 1.218 212 I CB 1.045 39.181 38.000 0.227 0.000 1.398 212 I HN 0.649 nan 8.210 nan 0.000 0.475 213 Q N 5.914 125.709 119.800 -0.009 0.000 2.248 213 Q HA 0.601 4.941 4.340 -0.000 0.000 0.263 213 Q C -0.437 175.557 176.000 -0.010 0.000 1.007 213 Q CA -0.978 54.807 55.803 -0.031 0.000 0.877 213 Q CB 2.744 31.453 28.738 -0.048 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.087 121.563 120.500 -0.040 0.000 2.480 214 R HA 0.314 4.654 4.340 -0.000 0.000 0.306 214 R C -1.182 175.092 176.300 -0.042 0.000 0.958 214 R CA -0.571 55.502 56.100 -0.044 0.000 0.861 214 R CB 0.940 31.203 30.300 -0.063 0.000 1.171 214 R HN 0.488 nan 8.270 nan 0.000 0.445 215 K N 4.407 124.781 120.400 -0.043 0.000 2.300 215 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 215 K C -0.618 175.949 176.600 -0.054 0.000 1.083 215 K CA -0.475 55.786 56.287 -0.042 0.000 0.958 215 K CB 1.387 33.864 32.500 -0.040 0.000 1.318 215 K HN 0.394 nan 8.250 nan 0.000 0.448 216 K N 1.166 121.540 120.400 -0.043 0.000 2.489 216 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 216 K C 1.035 177.600 176.600 -0.058 0.000 1.000 216 K CA -0.195 56.066 56.287 -0.044 0.000 1.012 216 K CB 1.015 33.512 32.500 -0.004 0.000 0.903 216 K HN 0.246 nan 8.250 nan 0.000 0.485 217 V N 3.660 123.511 119.914 -0.105 0.000 2.878 217 V HA -0.066 4.054 4.120 -0.000 0.000 0.250 217 V C 0.095 176.185 176.094 -0.007 0.000 1.075 217 V CA 0.964 63.197 62.300 -0.112 0.000 1.096 217 V CB -0.188 31.501 31.823 -0.224 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.504 118.515 119.070 -0.085 0.000 2.504 218 H HA 0.621 5.177 4.556 -0.000 0.000 0.322 218 H C -0.999 174.208 175.328 -0.201 0.000 1.055 218 H CA -0.772 55.174 56.048 -0.169 0.000 1.231 218 H CB 1.688 31.413 29.762 -0.061 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.918 124.666 119.914 -0.277 0.000 2.638 219 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 219 V C -0.846 174.969 176.094 -0.465 0.000 1.052 219 V CA -0.821 61.349 62.300 -0.217 0.000 0.885 219 V CB 1.389 33.149 31.823 -0.105 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.915 121.871 119.950 0.010 0.000 2.508 220 F HA 0.787 5.313 4.527 -0.000 0.000 0.325 220 F C 1.186 176.986 175.800 -0.000 0.000 1.090 220 F CA 0.412 58.411 58.000 -0.002 0.000 0.945 220 F CB 1.821 40.818 39.000 -0.006 0.000 1.156 220 F HN 0.840 nan 8.300 nan 0.000 0.463 221 G N 2.304 111.206 108.800 0.169 0.000 2.684 221 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.332 221 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.332 221 G C 0.568 175.507 174.900 0.065 0.000 1.306 221 G CA 0.797 45.956 45.100 0.098 0.000 1.002 221 G HN 0.894 nan 8.290 nan 0.000 0.545 222 D N 1.638 122.073 120.400 0.058 0.000 2.352 222 D HA 0.159 4.799 4.640 -0.000 0.000 0.236 222 D C 0.725 177.052 176.300 0.045 0.000 1.148 222 D CA 0.496 54.521 54.000 0.041 0.000 0.844 222 D CB -0.311 40.508 40.800 0.032 0.000 0.933 222 D HN 0.675 nan 8.370 nan 0.000 0.507 223 E N 0.177 120.416 120.200 0.065 0.000 2.418 223 E HA 0.175 4.525 4.350 -0.000 0.000 0.261 223 E C -0.095 176.529 176.600 0.039 0.000 1.070 223 E CA -0.196 56.243 56.400 0.065 0.000 0.931 223 E CB 1.073 30.837 29.700 0.108 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 1.984 123.226 121.223 0.031 0.000 2.289 224 L HA 0.068 4.408 4.340 -0.000 0.000 0.285 224 L C 1.455 178.332 176.870 0.012 0.000 1.049 224 L CA -0.193 54.658 54.840 0.018 0.000 0.804 224 L CB 1.432 43.500 42.059 0.014 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.727 118.428 115.700 0.002 0.000 2.453 225 S HA -0.019 4.450 4.470 -0.000 0.000 0.231 225 S C 0.313 174.905 174.600 -0.013 0.000 1.005 225 S CA 0.177 58.372 58.200 -0.007 0.000 0.949 225 S CB -0.064 63.127 63.200 -0.015 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.198 123.414 121.223 -0.012 0.000 2.305 226 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 226 L C -1.130 175.726 176.870 -0.024 0.000 1.013 226 L CA -0.565 54.262 54.840 -0.021 0.000 0.819 226 L CB 1.791 43.837 42.059 -0.022 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 -0.036 0.000 2.555 227 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 227 V C -0.018 176.031 176.094 -0.075 0.000 1.038 227 V CA -0.609 61.661 62.300 -0.049 0.000 0.887 227 V CB 2.119 33.910 31.823 -0.053 0.000 0.991 227 V HN 0.761 nan 8.190 nan 0.000 0.434 228 T N 6.155 120.660 114.554 -0.081 0.000 2.727 228 T HA 0.388 4.738 4.350 -0.000 0.000 0.298 228 T C 1.198 175.782 174.700 -0.194 0.000 0.942 228 T CA -0.183 61.856 62.100 -0.102 0.000 0.997 228 T CB 0.720 69.550 68.868 -0.064 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.375 123.414 121.223 -0.306 0.000 2.049 229 L HA 0.249 4.588 4.340 -0.000 0.000 0.203 229 L C -0.108 176.149 176.870 -1.022 0.000 1.074 229 L CA 1.193 55.590 54.840 -0.739 0.000 0.749 229 L CB 0.014 41.528 42.059 -0.907 0.000 0.907 229 L HN 0.528 nan 8.230 nan 0.000 0.439 230 F N -1.097 118.846 119.950 -0.011 0.000 2.601 230 F HA 0.506 5.033 4.527 -0.000 0.000 0.309 230 F C -0.259 175.508 175.800 -0.054 0.000 1.089 230 F CA -1.034 56.952 58.000 -0.025 0.000 0.940 230 F CB 1.474 40.459 39.000 -0.026 0.000 1.273 230 F HN -0.144 nan 8.300 nan 0.000 0.450 231 R N 0.847 121.409 120.500 0.102 0.000 2.574 231 R HA 0.798 5.138 4.340 -0.000 0.000 0.288 231 R C -1.999 174.237 176.300 -0.108 0.000 1.004 231 R CA -0.515 55.562 56.100 -0.040 0.000 0.895 231 R CB 1.390 31.659 30.300 -0.051 0.000 1.191 231 R HN 0.802 nan 8.270 nan 0.000 0.444 232 c N 4.745 123.165 118.600 -0.299 0.000 2.358 232 c HA 0.789 5.359 4.570 -0.000 0.000 0.342 232 c C -0.079 173.835 174.090 -0.293 0.000 1.234 232 c CA -0.501 55.643 56.329 -0.308 0.000 1.969 232 c CB 0.326 42.519 42.510 -0.528 0.000 2.346 232 c HN 0.910 nan 8.230 nan 0.000 0.525 233 I N 5.056 125.511 120.570 -0.191 0.000 2.680 233 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 233 I C -1.751 174.263 176.117 -0.171 0.000 1.244 233 I CA -0.150 61.021 61.300 -0.216 0.000 1.042 233 I CB 1.774 39.660 38.000 -0.190 0.000 1.277 233 I HN 0.577 nan 8.210 nan 0.000 0.423 234 Q N 5.552 125.217 119.800 -0.224 0.000 2.347 234 Q HA 0.440 4.780 4.340 -0.000 0.000 0.271 234 Q C -1.288 174.595 176.000 -0.195 0.000 1.064 234 Q CA -0.873 54.836 55.803 -0.157 0.000 0.800 234 Q CB 2.660 31.345 28.738 -0.090 0.000 1.304 234 Q HN 0.609 nan 8.270 nan 0.000 0.438 235 N N 2.265 120.887 118.700 -0.131 0.000 2.520 235 N HA 0.285 5.025 4.740 -0.000 0.000 0.273 235 N C -0.324 175.138 175.510 -0.079 0.000 1.155 235 N CA 0.206 53.183 53.050 -0.122 0.000 0.967 235 N CB 0.708 39.163 38.487 -0.052 0.000 1.092 235 N HN 0.391 nan 8.380 nan 0.000 0.457 236 M N 2.404 121.958 119.600 -0.075 0.000 2.578 236 M HA 0.509 4.989 4.480 -0.000 0.000 0.321 236 M C -1.975 174.329 176.300 0.006 0.000 1.182 236 M CA -1.987 53.296 55.300 -0.029 0.000 0.965 236 M CB 1.060 33.639 32.600 -0.035 0.000 1.694 236 M HN 0.299 nan 8.290 nan 0.000 0.461 237 P HA 0.371 nan 4.420 nan 0.000 0.297 237 P C -0.434 176.882 177.300 0.027 0.000 1.307 237 P CA -0.246 62.868 63.100 0.023 0.000 0.773 237 P CB 1.330 33.043 31.700 0.022 0.000 1.265 238 E N -1.212 119.004 120.200 0.026 0.000 2.472 238 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 238 E C -0.182 176.431 176.600 0.022 0.000 1.033 238 E CA 0.409 56.825 56.400 0.025 0.000 0.886 238 E CB 0.252 29.965 29.700 0.023 0.000 0.944 238 E HN 0.512 nan 8.360 nan 0.000 0.492 239 T N -1.087 113.479 114.554 0.021 0.000 2.881 239 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 239 T C 0.053 174.766 174.700 0.021 0.000 0.990 239 T CA -0.826 61.285 62.100 0.019 0.000 0.976 239 T CB 1.142 70.020 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.624 121.860 121.223 0.022 0.000 3.573 240 L HA -0.094 4.245 4.340 -0.000 0.000 0.578 240 L C -2.445 174.442 176.870 0.029 0.000 1.299 240 L CA -0.600 54.254 54.840 0.023 0.000 0.914 240 L CB -1.487 40.585 42.059 0.021 0.000 1.563 240 L HN 0.517 nan 8.230 nan 0.000 0.860 241 P HA 0.229 nan 4.420 nan 0.000 0.271 241 P C -0.436 176.895 177.300 0.051 0.000 1.226 241 P CA 0.157 63.282 63.100 0.042 0.000 0.765 241 P CB 0.584 32.312 31.700 0.046 0.000 0.835 242 N N 2.238 120.971 118.700 0.055 0.000 2.751 242 N HA 0.211 4.951 4.740 -0.000 0.000 0.234 242 N C -1.340 174.214 175.510 0.073 0.000 1.403 242 N CA -0.471 52.615 53.050 0.060 0.000 0.747 242 N CB 0.242 38.756 38.487 0.045 0.000 1.326 242 N HN 0.192 nan 8.380 nan 0.000 0.532 243 N N 0.487 119.251 118.700 0.108 0.000 2.354 243 N HA 0.365 5.105 4.740 -0.000 0.000 0.287 243 N C -0.640 174.977 175.510 0.178 0.000 1.016 243 N CA -0.369 52.754 53.050 0.122 0.000 0.871 243 N CB 1.718 40.267 38.487 0.104 0.000 1.299 243 N HN 0.415 nan 8.380 nan 0.000 0.482 244 S N 0.292 116.077 115.700 0.143 0.000 2.672 244 S HA 0.591 5.061 4.470 -0.000 0.000 0.276 244 S C -0.198 174.527 174.600 0.208 0.000 1.207 244 S CA -0.560 57.729 58.200 0.148 0.000 1.002 244 S CB 1.427 64.695 63.200 0.113 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.388 121.140 118.600 0.253 0.000 2.505 245 c HA 0.646 5.216 4.570 -0.000 0.000 0.342 245 c C -1.434 172.852 174.090 0.326 0.000 1.121 245 c CA -0.583 55.920 56.329 0.289 0.000 1.306 245 c CB -0.166 42.571 42.510 0.379 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.721 124.099 120.300 0.129 0.000 2.429 246 Y HA 0.774 5.324 4.550 0.000 0.000 0.342 246 Y C -0.142 175.815 175.900 0.095 0.000 1.004 246 Y CA -0.053 58.120 58.100 0.122 0.000 1.075 246 Y CB 1.740 40.272 38.460 0.119 0.000 1.214 246 Y HN 0.622 nan 8.280 nan 0.000 0.455 247 S N 3.539 119.062 115.700 -0.296 0.000 2.543 247 S HA 0.897 5.367 4.470 -0.000 0.000 0.273 247 S C -1.849 172.449 174.600 -0.502 0.000 1.152 247 S CA 0.028 58.114 58.200 -0.190 0.000 0.910 247 S CB 0.761 63.914 63.200 -0.078 0.000 1.105 247 S HN 1.294 nan 8.310 nan 0.000 0.465 248 A N 2.221 124.777 122.820 -0.439 0.000 2.604 248 A HA 0.978 5.298 4.320 -0.000 0.000 0.295 248 A C -0.122 176.947 177.584 -0.858 0.000 1.067 248 A CA -0.118 51.498 52.037 -0.701 0.000 0.683 248 A CB 1.134 19.858 19.000 -0.461 0.000 1.281 248 A HN 1.599 nan 8.150 nan 0.000 0.407 249 G N -0.420 107.616 108.800 -1.273 0.000 2.606 249 G HA2 0.595 4.555 3.960 -0.000 0.000 0.300 249 G HA3 0.595 4.555 3.960 -0.000 0.000 0.300 249 G C -1.528 173.343 174.900 -0.048 0.000 1.360 249 G CA -0.582 44.117 45.100 -0.668 0.000 0.783 249 G HN 0.783 nan 8.290 nan 0.000 0.484 250 I N 0.621 121.408 120.570 0.361 0.000 2.460 250 I HA 0.681 4.851 4.170 -0.000 0.000 0.298 250 I C 0.329 176.730 176.117 0.472 0.000 0.989 250 I CA -0.709 60.848 61.300 0.428 0.000 1.173 250 I CB 1.910 40.118 38.000 0.346 0.000 1.338 250 I HN 0.737 nan 8.210 nan 0.000 0.456 251 A N 4.653 127.734 122.820 0.436 0.000 2.572 251 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 251 A C -1.187 176.611 177.584 0.357 0.000 1.072 251 A CA -0.760 51.478 52.037 0.334 0.000 0.691 251 A CB 1.831 20.960 19.000 0.216 0.000 1.291 251 A HN 0.597 nan 8.150 nan 0.000 0.404 252 K N 1.469 122.014 120.400 0.243 0.000 2.248 252 K HA 0.674 4.994 4.320 -0.000 0.000 0.281 252 K C -1.397 175.229 176.600 0.043 0.000 1.054 252 K CA 0.089 56.410 56.287 0.056 0.000 0.903 252 K CB 0.161 32.619 32.500 -0.069 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.887 124.161 121.223 0.084 0.000 2.346 253 L HA 0.508 4.847 4.340 -0.000 0.000 0.274 253 L C -0.304 176.562 176.870 -0.007 0.000 1.007 253 L CA -1.194 53.639 54.840 -0.012 0.000 0.818 253 L CB 2.005 43.943 42.059 -0.201 0.000 1.284 253 L HN 0.653 nan 8.230 nan 0.000 0.424 254 E N 1.239 121.398 120.200 -0.069 0.000 2.214 254 E HA 0.132 4.482 4.350 -0.000 0.000 0.274 254 E C -0.629 175.902 176.600 -0.115 0.000 0.977 254 E CA -0.562 55.789 56.400 -0.082 0.000 0.827 254 E CB 1.389 31.013 29.700 -0.126 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.254 122.402 120.200 -0.085 0.000 2.491 255 E HA 0.081 4.430 4.350 -0.000 0.000 0.250 255 E C 0.238 176.753 176.600 -0.142 0.000 1.061 255 E CA 1.133 57.484 56.400 -0.082 0.000 0.942 255 E CB -0.322 29.355 29.700 -0.040 0.000 0.957 255 E HN 0.784 nan 8.360 nan 0.000 0.480 256 G N 4.281 113.002 108.800 -0.132 0.000 2.284 256 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.201 256 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.201 256 G C -0.123 174.692 174.900 -0.142 0.000 0.998 256 G CA -0.093 44.925 45.100 -0.137 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.370 121.674 120.400 -0.159 0.000 2.357 257 D HA 0.522 5.162 4.640 -0.000 0.000 0.242 257 D C 0.485 176.703 176.300 -0.136 0.000 1.153 257 D CA 0.465 54.380 54.000 -0.142 0.000 0.918 257 D CB 0.808 41.519 40.800 -0.150 0.000 1.181 257 D HN 0.539 nan 8.370 nan 0.000 0.435 258 E N 0.155 120.292 120.200 -0.106 0.000 2.266 258 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 258 E C -0.665 175.898 176.600 -0.061 0.000 0.879 258 E CA -0.690 55.656 56.400 -0.089 0.000 0.762 258 E CB 2.092 31.758 29.700 -0.057 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.659 123.853 121.223 -0.048 0.000 2.325 259 L HA 0.445 4.784 4.340 -0.000 0.000 0.278 259 L C -0.322 176.668 176.870 0.200 0.000 1.023 259 L CA -0.644 54.226 54.840 0.050 0.000 0.811 259 L CB 1.411 43.470 42.059 -0.000 0.000 1.249 259 L HN 0.556 nan 8.230 nan 0.000 0.431 260 Q N 3.070 122.997 119.800 0.212 0.000 2.379 260 Q HA 0.624 4.964 4.340 -0.000 0.000 0.278 260 Q C -1.570 174.395 176.000 -0.059 0.000 1.068 260 Q CA -0.872 55.047 55.803 0.194 0.000 0.816 260 Q CB 2.988 31.845 28.738 0.198 0.000 1.387 260 Q HN 0.598 nan 8.270 nan 0.000 0.413 261 L N 1.922 122.984 121.223 -0.268 0.000 2.280 261 L HA 0.871 5.211 4.340 -0.000 0.000 0.287 261 L C -1.352 175.372 176.870 -0.242 0.000 1.023 261 L CA -0.514 54.063 54.840 -0.437 0.000 0.819 261 L CB 1.197 42.734 42.059 -0.871 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.372 129.007 122.820 -0.307 0.000 2.355 262 A HA 0.692 5.012 4.320 -0.000 0.000 0.317 262 A C -0.776 176.652 177.584 -0.260 0.000 1.094 262 A CA -0.571 51.108 52.037 -0.597 0.000 0.764 262 A CB 1.059 19.582 19.000 -0.796 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.165 124.591 120.570 -0.241 0.000 2.306 263 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 263 I C -1.899 174.251 176.117 0.056 0.000 1.036 263 I CA -1.944 59.356 61.300 0.001 0.000 1.221 263 I CB 1.862 39.895 38.000 0.054 0.000 1.385 263 I HN 0.440 nan 8.210 nan 0.000 0.472 264 P HA 0.127 nan 4.420 nan 0.000 0.235 264 P C -0.623 176.596 177.300 -0.134 0.000 1.765 264 P CA 0.099 63.180 63.100 -0.032 0.000 1.034 264 P CB -0.084 31.621 31.700 0.009 0.000 1.984 265 R N 0.873 121.316 120.500 -0.096 0.000 2.561 265 R HA 0.273 4.613 4.340 -0.000 0.000 0.266 265 R C -0.438 175.835 176.300 -0.045 0.000 1.091 265 R CA -0.742 55.314 56.100 -0.073 0.000 0.927 265 R CB 1.765 32.041 30.300 -0.040 0.000 1.240 265 R HN 0.251 nan 8.270 nan 0.000 0.449 266 E N 2.179 122.353 120.200 -0.043 0.000 2.344 266 E HA -0.003 4.347 4.350 -0.000 0.000 0.270 266 E C -0.018 176.584 176.600 0.003 0.000 1.021 266 E CA -0.042 56.348 56.400 -0.015 0.000 0.887 266 E CB 0.425 30.113 29.700 -0.019 0.000 0.997 266 E HN 0.392 nan 8.360 nan 0.000 0.429 267 N N 1.556 120.265 118.700 0.016 0.000 2.688 267 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 267 N C -1.138 174.381 175.510 0.015 0.000 1.016 267 N CA 0.537 53.596 53.050 0.015 0.000 0.747 267 N CB -0.577 37.917 38.487 0.011 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.309 124.142 122.820 0.021 0.000 2.498 268 A HA 0.124 4.444 4.320 -0.000 0.000 0.239 268 A C 0.680 178.284 177.584 0.033 0.000 1.068 268 A CA 0.252 52.314 52.037 0.042 0.000 0.766 268 A CB 0.385 19.428 19.000 0.072 0.000 1.003 268 A HN 0.337 nan 8.150 nan 0.000 0.497 269 Q N 1.658 121.491 119.800 0.055 0.000 2.456 269 Q HA 0.419 4.759 4.340 -0.000 0.000 0.234 269 Q C -0.150 175.866 176.000 0.027 0.000 1.061 269 Q CA 0.183 56.005 55.803 0.033 0.000 0.896 269 Q CB 0.388 29.149 28.738 0.038 0.000 1.233 269 Q HN 0.723 nan 8.270 nan 0.000 0.506 270 I N -2.390 118.154 120.570 -0.043 0.000 3.264 270 I HA 0.693 4.862 4.170 -0.000 0.000 0.309 270 I C -0.113 175.939 176.117 -0.109 0.000 1.099 270 I CA -1.155 60.067 61.300 -0.130 0.000 0.989 270 I CB 2.118 39.962 38.000 -0.260 0.000 1.250 270 I HN 0.122 nan 8.210 nan 0.000 0.478 271 S N 1.208 116.830 115.700 -0.132 0.000 2.525 271 S HA 0.576 5.046 4.470 -0.000 0.000 0.290 271 S C 0.011 174.557 174.600 -0.089 0.000 1.152 271 S CA -0.793 57.360 58.200 -0.079 0.000 1.072 271 S CB 0.936 64.107 63.200 -0.049 0.000 1.027 271 S HN 0.620 nan 8.310 nan 0.000 0.500 272 L N 3.201 124.389 121.223 -0.058 0.000 2.928 272 L HA 0.354 4.694 4.340 -0.000 0.000 0.246 272 L C -0.339 176.534 176.870 0.004 0.000 1.239 272 L CA -0.249 54.559 54.840 -0.055 0.000 1.035 272 L CB -0.000 42.017 42.059 -0.070 0.000 1.360 272 L HN 0.526 nan 8.230 nan 0.000 0.529 273 D N 0.695 121.111 120.400 0.027 0.000 2.308 273 D HA 0.107 4.747 4.640 -0.000 0.000 0.251 273 D C 1.239 177.613 176.300 0.124 0.000 1.127 273 D CA 0.115 54.154 54.000 0.065 0.000 0.876 273 D CB 2.270 43.106 40.800 0.060 0.000 1.176 273 D HN 0.165 nan 8.370 nan 0.000 0.446 274 G N 1.681 110.567 108.800 0.143 0.000 2.625 274 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 274 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 274 G C 0.823 175.877 174.900 0.257 0.000 1.132 274 G CA 0.279 45.507 45.100 0.213 0.000 0.782 274 G HN 0.499 nan 8.290 nan 0.000 0.538 275 D N -0.760 119.767 120.400 0.212 0.000 2.369 275 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 275 D C 1.445 177.951 176.300 0.343 0.000 1.077 275 D CA -0.083 54.045 54.000 0.214 0.000 0.842 275 D CB 0.405 41.278 40.800 0.121 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.588 119.530 119.914 0.339 0.000 3.480 276 V HA 0.185 4.305 4.120 -0.000 0.000 0.263 276 V C -0.238 175.929 176.094 0.121 0.000 1.442 276 V CA 0.757 63.211 62.300 0.257 0.000 1.053 276 V CB 0.966 32.864 31.823 0.125 0.000 0.846 276 V HN 0.124 nan 8.190 nan 0.000 0.440 277 T N 3.051 117.706 114.554 0.167 0.000 2.963 277 T HA 0.608 4.958 4.350 -0.000 0.000 0.328 277 T C -0.961 173.925 174.700 0.309 0.000 1.048 277 T CA -0.179 61.936 62.100 0.025 0.000 1.033 277 T CB 0.451 69.301 68.868 -0.029 0.000 1.010 277 T HN 0.327 nan 8.240 nan 0.000 0.469 278 F N 1.073 121.186 119.950 0.272 0.000 2.664 278 F HA 0.932 5.459 4.527 -0.000 0.000 0.317 278 F C -1.719 174.077 175.800 -0.007 0.000 1.108 278 F CA -2.054 56.073 58.000 0.211 0.000 0.957 278 F CB 1.396 40.512 39.000 0.192 0.000 1.365 278 F HN 0.323 nan 8.300 nan 0.000 0.475 279 F N 0.688 120.414 119.950 -0.373 0.000 2.588 279 F HA 0.823 5.350 4.527 -0.000 0.000 0.318 279 F C -0.771 174.608 175.800 -0.702 0.000 1.155 279 F CA -1.124 56.457 58.000 -0.699 0.000 0.967 279 F CB 1.799 40.050 39.000 -1.247 0.000 1.236 279 F HN 0.996 nan 8.300 nan 0.000 0.455 280 G N 2.459 110.530 108.800 -1.215 0.000 2.660 280 G HA2 0.839 4.799 3.960 -0.000 0.000 0.290 280 G HA3 0.839 4.799 3.960 -0.000 0.000 0.290 280 G C -2.386 171.814 174.900 -1.166 0.000 1.432 280 G CA -0.369 43.990 45.100 -1.234 0.000 0.807 280 G HN 1.159 nan 8.290 nan 0.000 0.485 281 A N -0.524 121.979 122.820 -0.529 0.000 2.475 281 A HA 0.849 5.169 4.320 -0.000 0.000 0.301 281 A C -1.712 175.978 177.584 0.177 0.000 1.059 281 A CA -0.633 51.314 52.037 -0.149 0.000 0.710 281 A CB 2.105 20.963 19.000 -0.236 0.000 1.288 281 A HN 1.796 nan 8.150 nan 0.000 0.408 282 L N 0.858 122.312 121.223 0.385 0.000 2.410 282 L HA 0.637 4.976 4.340 -0.000 0.000 0.270 282 L C -0.348 176.707 176.870 0.308 0.000 0.983 282 L CA -0.355 54.702 54.840 0.362 0.000 0.822 282 L CB 1.790 44.097 42.059 0.412 0.000 1.285 282 L HN 0.704 nan 8.230 nan 0.000 0.409 283 K N 5.240 125.707 120.400 0.111 0.000 2.276 283 K HA 0.494 4.814 4.320 -0.000 0.000 0.285 283 K C -0.976 175.518 176.600 -0.178 0.000 1.062 283 K CA -0.477 55.611 56.287 -0.331 0.000 0.918 283 K CB 0.558 32.775 32.500 -0.472 0.000 1.055 283 K HN 0.754 nan 8.250 nan 0.000 0.477 284 L N 5.189 126.309 121.223 -0.171 0.000 2.436 284 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 284 L C 0.645 177.473 176.870 -0.071 0.000 1.168 284 L CA -0.635 54.171 54.840 -0.057 0.000 0.815 284 L CB 0.448 42.516 42.059 0.014 0.000 1.109 284 L HN 0.600 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.039 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502