REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1otz_1_A DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.539 118.095 114.554 0.004 0.000 2.893 143 T HA 0.487 4.836 4.350 -0.002 0.000 0.291 143 T C -0.690 174.017 174.700 0.011 0.000 1.028 143 T CA -0.523 61.583 62.100 0.010 0.000 0.995 143 T CB 2.391 71.270 68.868 0.018 0.000 1.051 143 T HN 0.686 nan 8.240 nan 0.000 0.470 144 Q N 2.411 122.222 119.800 0.018 0.000 2.421 144 Q HA 0.228 4.567 4.340 -0.002 0.000 0.242 144 Q C -0.685 175.348 176.000 0.056 0.000 1.024 144 Q CA -0.676 55.140 55.803 0.022 0.000 0.891 144 Q CB 0.602 29.355 28.738 0.025 0.000 1.222 144 Q HN 0.513 nan 8.270 nan 0.000 0.483 145 D N 1.739 122.170 120.400 0.052 0.000 2.357 145 D HA 0.242 4.881 4.640 -0.002 0.000 0.242 145 D C -0.108 176.266 176.300 0.124 0.000 1.153 145 D CA 0.046 54.098 54.000 0.087 0.000 0.918 145 D CB 0.802 41.649 40.800 0.078 0.000 1.181 145 D HN 0.608 nan 8.370 nan 0.000 0.435 146 C N -0.036 119.342 119.300 0.130 0.000 3.289 146 C HA 0.754 5.213 4.460 -0.002 0.000 0.354 146 C C -1.237 173.697 174.990 -0.094 0.000 1.201 146 C CA -1.169 57.914 59.018 0.108 0.000 1.199 146 C CB 0.055 27.928 27.740 0.221 0.000 1.511 146 C HN 0.686 nan 8.230 nan 0.000 0.506 147 L N 1.408 122.473 121.223 -0.262 0.000 2.445 147 L HA 0.800 5.138 4.340 -0.002 0.000 0.262 147 L C -0.963 175.533 176.870 -0.624 0.000 0.974 147 L CA -0.070 54.445 54.840 -0.542 0.000 0.822 147 L CB 2.009 43.854 42.059 -0.357 0.000 1.339 147 L HN 1.039 nan 8.230 nan 0.000 0.409 148 Q N 3.754 123.072 119.800 -0.804 0.000 2.372 148 Q HA 0.696 5.035 4.340 -0.002 0.000 0.273 148 Q C -2.101 173.700 176.000 -0.332 0.000 1.078 148 Q CA -0.714 54.798 55.803 -0.484 0.000 0.806 148 Q CB 2.410 31.004 28.738 -0.240 0.000 1.332 148 Q HN 0.725 nan 8.270 nan 0.000 0.435 149 L N 4.395 125.449 121.223 -0.282 0.000 2.370 149 L HA 0.702 5.041 4.340 -0.002 0.000 0.266 149 L C -0.453 176.471 176.870 0.090 0.000 1.002 149 L CA -1.046 53.706 54.840 -0.147 0.000 0.818 149 L CB 2.000 43.821 42.059 -0.396 0.000 1.325 149 L HN 0.668 nan 8.230 nan 0.000 0.418 150 I N -0.858 119.914 120.570 0.338 0.000 2.828 150 I HA 0.815 4.984 4.170 -0.002 0.000 0.302 150 I C 0.024 176.484 176.117 0.572 0.000 1.101 150 I CA -1.027 60.565 61.300 0.487 0.000 1.031 150 I CB 2.068 40.253 38.000 0.309 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.500 125.589 122.820 0.449 0.000 2.540 151 A HA 0.091 4.410 4.320 -0.002 0.000 0.239 151 A C -0.256 177.375 177.584 0.078 0.000 1.061 151 A CA 0.305 52.401 52.037 0.098 0.000 0.758 151 A CB -0.165 18.817 19.000 -0.030 0.000 0.991 151 A HN 0.806 nan 8.150 nan 0.000 0.502 152 D N 1.776 122.176 120.400 0.001 0.000 2.467 152 D HA 0.288 4.927 4.640 -0.002 0.000 0.220 152 D C 1.220 177.509 176.300 -0.018 0.000 1.103 152 D CA 0.338 54.348 54.000 0.017 0.000 0.886 152 D CB 0.327 41.139 40.800 0.021 0.000 1.025 152 D HN 0.384 nan 8.370 nan 0.000 0.514 153 S N 2.653 118.352 115.700 -0.001 0.000 2.537 153 S HA -0.114 4.355 4.470 -0.002 0.000 0.240 153 S C 1.126 175.720 174.600 -0.010 0.000 0.981 153 S CA 0.372 58.565 58.200 -0.011 0.000 0.948 153 S CB -0.002 63.200 63.200 0.004 0.000 0.759 153 S HN 0.464 nan 8.310 nan 0.000 0.531 154 E N 1.083 121.280 120.200 -0.004 0.000 2.479 154 E HA 0.180 4.529 4.350 -0.002 0.000 0.193 154 E C -0.118 176.475 176.600 -0.011 0.000 1.049 154 E CA 0.278 56.676 56.400 -0.003 0.000 0.870 154 E CB 0.390 30.093 29.700 0.006 0.000 0.944 154 E HN 0.448 nan 8.360 nan 0.000 0.492 155 T N 2.219 116.760 114.554 -0.022 0.000 2.907 155 T HA 0.398 4.747 4.350 -0.002 0.000 0.292 155 T C -2.580 172.094 174.700 -0.043 0.000 1.043 155 T CA -1.356 60.726 62.100 -0.030 0.000 1.003 155 T CB 2.660 71.508 68.868 -0.033 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.264 nan 4.420 nan 0.000 0.281 156 P C -0.142 177.128 177.300 -0.051 0.000 1.249 156 P CA -0.467 62.609 63.100 -0.039 0.000 0.810 156 P CB 0.311 31.996 31.700 -0.025 0.000 1.008 157 T N -0.108 114.413 114.554 -0.055 0.000 2.946 157 T HA 0.172 4.521 4.350 -0.002 0.000 0.312 157 T C 0.691 175.379 174.700 -0.019 0.000 1.066 157 T CA -0.317 61.748 62.100 -0.058 0.000 1.138 157 T CB -0.273 68.564 68.868 -0.052 0.000 1.014 157 T HN 0.215 nan 8.240 nan 0.000 0.544 158 I N 2.872 123.445 120.570 0.005 0.000 2.371 158 I HA 0.172 4.341 4.170 -0.002 0.000 0.290 158 I C 0.521 176.710 176.117 0.121 0.000 1.028 158 I CA -0.676 60.649 61.300 0.042 0.000 1.345 158 I CB 0.935 38.950 38.000 0.024 0.000 1.407 158 I HN 0.533 nan 8.210 nan 0.000 0.501 159 Q N 6.866 126.717 119.800 0.085 0.000 2.307 159 Q HA 0.384 4.723 4.340 -0.002 0.000 0.262 159 Q C -0.590 175.481 176.000 0.119 0.000 0.961 159 Q CA -0.366 55.506 55.803 0.114 0.000 0.882 159 Q CB 2.135 30.910 28.738 0.062 0.000 1.264 159 Q HN 0.517 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 0.281 4.600 4.320 -0.002 0.000 0.200 160 K C -0.299 176.427 176.600 0.209 0.000 1.107 160 K CA -0.262 56.130 56.287 0.176 0.000 0.923 160 K CB 1.041 33.635 32.500 0.157 0.000 0.787 160 K HN 0.930 nan 8.250 nan 0.000 0.481 161 G N 0.998 109.879 108.800 0.134 0.000 3.106 161 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.352 161 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.352 161 G C 0.375 175.316 174.900 0.068 0.000 0.563 161 G CA 0.374 45.525 45.100 0.086 0.000 0.945 161 G HN 0.357 nan 8.290 nan 0.000 0.470 162 S N 0.206 115.883 115.700 -0.038 0.000 1.811 162 S HA -0.264 4.205 4.470 -0.002 0.000 0.234 162 S C 0.796 175.206 174.600 -0.317 0.000 0.947 162 S CA 2.096 60.159 58.200 -0.229 0.000 1.485 162 S CB -1.250 61.721 63.200 -0.381 0.000 1.892 162 S HN 1.373 nan 8.310 nan 0.000 0.542 163 Y N 1.014 121.340 120.300 0.044 0.000 2.528 163 Y HA 0.638 5.186 4.550 -0.003 0.000 0.335 163 Y C 0.505 176.416 175.900 0.018 0.000 1.093 163 Y CA -0.628 57.463 58.100 -0.016 0.000 1.134 163 Y CB 1.730 40.177 38.460 -0.022 0.000 1.253 163 Y HN -0.006 nan 8.280 nan 0.000 0.478 164 T N 2.973 117.560 114.554 0.054 0.000 2.841 164 T HA 0.499 4.848 4.350 -0.002 0.000 0.285 164 T C -1.279 173.322 174.700 -0.165 0.000 0.991 164 T CA -0.681 61.445 62.100 0.043 0.000 0.966 164 T CB 0.268 69.142 68.868 0.010 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.599 121.524 119.950 -0.042 0.000 2.450 165 F HA 0.556 5.083 4.527 -0.001 0.000 0.332 165 F C 0.317 175.969 175.800 -0.248 0.000 1.093 165 F CA -1.156 56.776 58.000 -0.113 0.000 1.003 165 F CB 1.211 40.160 39.000 -0.085 0.000 1.151 165 F HN 0.191 nan 8.300 nan 0.000 0.474 166 V N 4.777 124.511 119.914 -0.300 0.000 2.583 166 V HA 0.234 4.353 4.120 -0.002 0.000 0.287 166 V C -1.989 173.589 176.094 -0.861 0.000 1.051 166 V CA -1.590 60.296 62.300 -0.689 0.000 1.010 166 V CB 0.903 31.998 31.823 -1.214 0.000 0.988 166 V HN 0.487 nan 8.190 nan 0.000 0.478 167 P HA 0.138 nan 4.420 nan 0.000 0.284 167 P C -0.907 176.171 177.300 -0.370 0.000 1.343 167 P CA -0.348 62.537 63.100 -0.358 0.000 0.826 167 P CB 0.236 31.826 31.700 -0.185 0.000 0.956 168 W N 4.053 125.378 121.300 0.042 0.000 2.251 168 W HA 0.456 5.115 4.660 -0.001 0.000 0.329 168 W C 0.118 176.658 176.519 0.036 0.000 1.234 168 W CA -0.783 56.592 57.345 0.050 0.000 1.228 168 W CB 0.828 30.333 29.460 0.076 0.000 1.135 168 W HN 0.204 nan 8.180 nan 0.000 0.576 169 L N 3.762 125.204 121.223 0.365 0.000 2.410 169 L HA 0.467 4.805 4.340 -0.002 0.000 0.270 169 L C -0.965 176.008 176.870 0.173 0.000 0.983 169 L CA -1.083 53.879 54.840 0.203 0.000 0.822 169 L CB 1.317 43.470 42.059 0.157 0.000 1.285 169 L HN 0.360 nan 8.230 nan 0.000 0.409 170 L N 3.388 124.672 121.223 0.101 0.000 2.562 170 L HA 0.180 4.518 4.340 -0.002 0.000 0.271 170 L C 1.216 178.125 176.870 0.065 0.000 1.167 170 L CA 1.023 55.889 54.840 0.044 0.000 0.917 170 L CB 0.936 43.006 42.059 0.017 0.000 1.187 170 L HN 0.902 nan 8.230 nan 0.000 0.482 171 S N 5.187 120.917 115.700 0.050 0.000 2.356 171 S HA 0.189 4.657 4.470 -0.002 0.000 0.219 171 S C 0.064 174.808 174.600 0.239 0.000 1.036 171 S CA 0.741 59.025 58.200 0.139 0.000 0.965 171 S CB -0.050 63.249 63.200 0.164 0.000 0.864 171 S HN 0.684 nan 8.310 nan 0.000 0.471 172 F N -0.216 119.740 119.950 0.010 0.000 2.725 172 F HA 0.608 5.134 4.527 -0.002 0.000 0.311 172 F C -1.383 174.416 175.800 -0.001 0.000 1.121 172 F CA -1.198 56.806 58.000 0.007 0.000 0.978 172 F CB 0.918 39.924 39.000 0.009 0.000 1.274 172 F HN -0.058 nan 8.300 nan 0.000 0.440 173 K N 3.880 124.305 120.400 0.041 0.000 2.507 173 K HA 0.566 4.885 4.320 -0.002 0.000 0.252 173 K C -1.701 174.989 176.600 0.150 0.000 0.943 173 K CA -0.750 55.498 56.287 -0.066 0.000 0.808 173 K CB 1.903 34.372 32.500 -0.052 0.000 1.142 173 K HN 1.016 nan 8.250 nan 0.000 0.426 174 R N 3.088 123.690 120.500 0.170 0.000 2.494 174 R HA 0.506 4.845 4.340 -0.002 0.000 0.305 174 R C -0.346 176.021 176.300 0.112 0.000 0.959 174 R CA 0.484 56.707 56.100 0.204 0.000 0.864 174 R CB 1.486 31.979 30.300 0.322 0.000 1.159 174 R HN 0.960 nan 8.270 nan 0.000 0.446 175 G N 1.442 110.291 108.800 0.082 0.000 2.615 175 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.218 175 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.218 175 G C 0.055 174.981 174.900 0.043 0.000 1.339 175 G CA 0.008 45.143 45.100 0.059 0.000 0.884 175 G HN 0.746 nan 8.290 nan 0.000 0.559 176 S N -1.656 114.068 115.700 0.040 0.000 2.666 176 S HA 0.593 5.061 4.470 -0.002 0.000 0.239 176 S C 2.021 176.644 174.600 0.038 0.000 1.031 176 S CA 1.105 59.324 58.200 0.031 0.000 1.015 176 S CB 0.871 64.086 63.200 0.025 0.000 0.981 176 S HN 2.119 nan 8.310 nan 0.000 0.547 177 A N 1.505 124.365 122.820 0.065 0.000 2.014 177 A HA 0.475 4.794 4.320 -0.002 0.000 0.218 177 A C 0.733 178.372 177.584 0.091 0.000 1.163 177 A CA 0.561 52.665 52.037 0.111 0.000 0.652 177 A CB -0.254 18.856 19.000 0.183 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.905 120.343 121.223 0.042 0.000 2.354 178 L HA 0.626 4.965 4.340 -0.002 0.000 0.269 178 L C -0.469 176.358 176.870 -0.072 0.000 1.005 178 L CA -0.527 54.286 54.840 -0.045 0.000 0.819 178 L CB 2.146 44.160 42.059 -0.074 0.000 1.311 178 L HN 0.196 nan 8.230 nan 0.000 0.423 179 E N 0.665 120.805 120.200 -0.101 0.000 2.408 179 E HA 0.267 4.616 4.350 -0.002 0.000 0.275 179 E C -1.603 174.933 176.600 -0.106 0.000 0.935 179 E CA -0.765 55.583 56.400 -0.086 0.000 0.775 179 E CB 2.953 32.619 29.700 -0.057 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.348 122.499 120.200 -0.083 0.000 2.197 180 E HA 0.228 4.577 4.350 -0.002 0.000 0.281 180 E C -1.259 175.319 176.600 -0.036 0.000 0.995 180 E CA -0.311 56.048 56.400 -0.068 0.000 0.808 180 E CB 1.154 30.826 29.700 -0.047 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.400 124.784 120.400 -0.025 0.000 2.637 181 K HA 0.100 4.418 4.320 -0.002 0.000 0.248 181 K C -1.062 175.538 176.600 -0.000 0.000 0.971 181 K CA -0.276 56.002 56.287 -0.016 0.000 0.858 181 K CB 0.744 33.225 32.500 -0.031 0.000 1.170 181 K HN 0.658 nan 8.250 nan 0.000 0.443 182 E N 3.233 123.437 120.200 0.006 0.000 2.210 182 E HA -0.351 3.998 4.350 -0.002 0.000 0.201 182 E C -0.457 176.163 176.600 0.033 0.000 1.339 182 E CA 0.710 57.113 56.400 0.005 0.000 0.699 182 E CB -1.111 28.577 29.700 -0.020 0.000 1.126 182 E HN 0.904 nan 8.360 nan 0.000 0.355 183 N N -0.644 118.109 118.700 0.088 0.000 2.741 183 N HA -0.210 4.529 4.740 -0.002 0.000 0.251 183 N C -0.718 174.956 175.510 0.272 0.000 1.112 183 N CA 1.786 54.959 53.050 0.204 0.000 0.750 183 N CB -0.168 38.411 38.487 0.153 0.000 1.119 183 N HN 0.355 nan 8.380 nan 0.000 0.561 184 K N 0.064 120.548 120.400 0.141 0.000 2.444 184 K HA 0.564 4.883 4.320 -0.002 0.000 0.252 184 K C -0.275 176.327 176.600 0.003 0.000 0.993 184 K CA -0.685 55.675 56.287 0.121 0.000 0.847 184 K CB 1.685 34.226 32.500 0.068 0.000 1.340 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.689 123.222 120.570 -0.061 0.000 2.315 185 I HA 0.167 4.335 4.170 -0.002 0.000 0.291 185 I C -0.753 175.261 176.117 -0.171 0.000 1.006 185 I CA -0.808 60.370 61.300 -0.205 0.000 1.265 185 I CB 0.872 38.623 38.000 -0.415 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.666 129.797 121.223 -0.153 0.000 2.282 186 L HA 0.450 4.789 4.340 -0.002 0.000 0.288 186 L C -0.367 176.404 176.870 -0.165 0.000 1.033 186 L CA -0.246 54.512 54.840 -0.137 0.000 0.807 186 L CB 1.498 43.501 42.059 -0.093 0.000 1.209 186 L HN 0.260 nan 8.230 nan 0.000 0.423 187 V N 6.308 126.107 119.914 -0.191 0.000 2.583 187 V HA 0.334 4.453 4.120 -0.002 0.000 0.287 187 V C 0.762 176.798 176.094 -0.097 0.000 1.051 187 V CA -0.397 61.782 62.300 -0.201 0.000 1.010 187 V CB 1.018 32.674 31.823 -0.279 0.000 0.988 187 V HN 0.776 nan 8.190 nan 0.000 0.478 188 K N 2.743 123.122 120.400 -0.034 0.000 2.402 188 K HA 0.377 4.696 4.320 -0.002 0.000 0.204 188 K C -0.013 176.604 176.600 0.028 0.000 1.056 188 K CA 0.093 56.375 56.287 -0.008 0.000 1.069 188 K CB 1.218 33.716 32.500 -0.003 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.945 121.193 120.200 0.079 0.000 2.287 189 E HA 0.176 4.525 4.350 -0.002 0.000 0.274 189 E C -1.239 175.453 176.600 0.154 0.000 0.896 189 E CA -0.237 56.222 56.400 0.098 0.000 0.788 189 E CB 1.903 31.663 29.700 0.100 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.540 116.143 114.554 0.081 0.000 2.940 190 T HA 0.467 4.815 4.350 -0.002 0.000 0.309 190 T C 0.334 175.076 174.700 0.070 0.000 1.056 190 T CA 0.491 62.637 62.100 0.076 0.000 1.137 190 T CB 0.827 69.703 68.868 0.014 0.000 0.976 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.130 109.977 108.800 0.077 0.000 2.317 191 G HA2 0.370 4.329 3.960 -0.002 0.000 0.293 191 G HA3 0.370 4.329 3.960 -0.002 0.000 0.293 191 G C -2.251 172.552 174.900 -0.161 0.000 1.287 191 G CA -0.981 44.048 45.100 -0.119 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.084 120.158 120.300 -0.096 0.000 2.326 192 Y HA 0.728 5.277 4.550 -0.002 0.000 0.337 192 Y C -0.129 175.686 175.900 -0.141 0.000 1.023 192 Y CA -0.290 57.823 58.100 0.022 0.000 1.143 192 Y CB 1.283 39.756 38.460 0.021 0.000 1.183 192 Y HN 0.366 nan 8.280 nan 0.000 0.485 193 F N 2.866 122.967 119.950 0.252 0.000 2.561 193 F HA 0.426 4.952 4.527 -0.001 0.000 0.321 193 F C -0.809 175.165 175.800 0.290 0.000 1.065 193 F CA -1.501 56.629 58.000 0.217 0.000 0.934 193 F CB 1.307 40.376 39.000 0.115 0.000 1.215 193 F HN 0.264 nan 8.300 nan 0.000 0.471 194 F N 4.099 124.244 119.950 0.324 0.000 2.361 194 F HA 0.666 5.192 4.527 -0.002 0.000 0.364 194 F C -0.891 175.077 175.800 0.280 0.000 1.117 194 F CA -1.001 57.149 58.000 0.251 0.000 1.071 194 F CB 0.186 39.297 39.000 0.185 0.000 1.188 194 F HN 0.239 nan 8.300 nan 0.000 0.464 195 I N 7.543 127.952 120.570 -0.269 0.000 2.460 195 I HA 0.385 4.554 4.170 -0.002 0.000 0.298 195 I C -1.088 174.733 176.117 -0.494 0.000 0.989 195 I CA -1.073 60.069 61.300 -0.262 0.000 1.173 195 I CB 1.457 39.457 38.000 -0.001 0.000 1.338 195 I HN 0.604 nan 8.210 nan 0.000 0.456 196 Y N 2.622 122.687 120.300 -0.393 0.000 2.562 196 Y HA 0.916 5.465 4.550 -0.002 0.000 0.345 196 Y C -0.528 175.302 175.900 -0.118 0.000 1.045 196 Y CA -1.187 56.669 58.100 -0.407 0.000 1.028 196 Y CB 1.817 40.083 38.460 -0.323 0.000 1.297 196 Y HN 0.626 nan 8.280 nan 0.000 0.463 197 G N 1.745 110.417 108.800 -0.213 0.000 2.759 197 G HA2 0.493 4.452 3.960 -0.002 0.000 0.297 197 G HA3 0.493 4.452 3.960 -0.002 0.000 0.297 197 G C -2.570 172.133 174.900 -0.329 0.000 1.434 197 G CA -0.954 44.036 45.100 -0.182 0.000 0.980 197 G HN 0.888 nan 8.290 nan 0.000 0.531 198 Q N 0.736 120.212 119.800 -0.541 0.000 2.359 198 Q HA 0.728 5.066 4.340 -0.002 0.000 0.274 198 Q C -1.789 173.917 176.000 -0.489 0.000 1.074 198 Q CA -0.724 54.806 55.803 -0.454 0.000 0.810 198 Q CB 2.935 31.360 28.738 -0.523 0.000 1.342 198 Q HN 0.482 nan 8.270 nan 0.000 0.427 199 V N 3.378 123.114 119.914 -0.296 0.000 2.789 199 V HA 0.446 4.564 4.120 -0.002 0.000 0.311 199 V C -1.185 174.694 176.094 -0.358 0.000 1.073 199 V CA -0.908 61.147 62.300 -0.409 0.000 0.921 199 V CB 1.849 33.290 31.823 -0.637 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 5.014 126.020 121.223 -0.362 0.000 2.262 200 L HA 0.576 4.914 4.340 -0.002 0.000 0.288 200 L C -1.085 175.588 176.870 -0.328 0.000 1.035 200 L CA -0.046 54.669 54.840 -0.209 0.000 0.820 200 L CB 0.342 42.353 42.059 -0.079 0.000 1.204 200 L HN 0.541 nan 8.230 nan 0.000 0.424 201 Y N 2.563 122.868 120.300 0.008 0.000 2.313 201 Y HA 0.425 4.974 4.550 -0.003 0.000 0.332 201 Y C 1.356 177.255 175.900 -0.002 0.000 1.071 201 Y CA -0.031 58.067 58.100 -0.003 0.000 1.169 201 Y CB 1.505 39.961 38.460 -0.007 0.000 1.192 201 Y HN 0.676 nan 8.280 nan 0.000 0.487 202 T N -2.398 112.228 114.554 0.119 0.000 3.252 202 T HA 0.122 4.471 4.350 -0.002 0.000 0.286 202 T C -0.335 174.408 174.700 0.072 0.000 1.013 202 T CA -0.538 61.605 62.100 0.072 0.000 0.914 202 T CB -0.135 68.752 68.868 0.031 0.000 1.131 202 T HN 0.511 nan 8.240 nan 0.000 0.529 203 D N 1.289 121.752 120.400 0.105 0.000 2.255 203 D HA 0.303 4.942 4.640 -0.002 0.000 0.249 203 D C 0.745 177.072 176.300 0.045 0.000 1.078 203 D CA -0.362 53.682 54.000 0.072 0.000 0.896 203 D CB 1.982 42.835 40.800 0.088 0.000 1.194 203 D HN 0.029 nan 8.370 nan 0.000 0.429 204 K N 0.670 121.092 120.400 0.036 0.000 2.366 204 K HA 0.040 4.358 4.320 -0.002 0.000 0.198 204 K C 0.353 176.976 176.600 0.038 0.000 1.044 204 K CA 0.260 56.566 56.287 0.033 0.000 0.973 204 K CB -0.050 32.469 32.500 0.031 0.000 0.767 204 K HN 0.358 nan 8.250 nan 0.000 0.475 205 T N 1.069 115.643 114.554 0.034 0.000 2.934 205 T HA -0.138 4.211 4.350 -0.002 0.000 0.321 205 T C 0.925 175.658 174.700 0.054 0.000 1.080 205 T CA 0.658 62.794 62.100 0.061 0.000 1.132 205 T CB 0.141 69.023 68.868 0.023 0.000 1.039 205 T HN 0.405 nan 8.240 nan 0.000 0.543 206 Y N 1.347 121.624 120.300 -0.039 0.000 2.298 206 Y HA 0.184 4.732 4.550 -0.003 0.000 0.287 206 Y C 0.645 176.511 175.900 -0.057 0.000 1.164 206 Y CA 0.485 58.561 58.100 -0.040 0.000 1.229 206 Y CB 0.083 38.522 38.460 -0.035 0.000 0.977 206 Y HN 0.607 nan 8.280 nan 0.000 0.538 207 A N 1.411 123.682 122.820 -0.915 0.000 2.465 207 A HA 0.651 4.970 4.320 -0.002 0.000 0.292 207 A C -0.943 176.300 177.584 -0.567 0.000 1.041 207 A CA -0.924 50.622 52.037 -0.818 0.000 0.718 207 A CB 1.073 19.374 19.000 -1.166 0.000 1.266 207 A HN 0.198 nan 8.150 nan 0.000 0.403 208 M N 0.943 120.238 119.600 -0.509 0.000 2.777 208 M HA 0.897 5.376 4.480 -0.002 0.000 0.307 208 M C 0.494 176.304 176.300 -0.818 0.000 1.228 208 M CA -0.100 54.788 55.300 -0.686 0.000 0.871 208 M CB 1.660 33.743 32.600 -0.860 0.000 1.721 208 M HN 1.635 nan 8.290 nan 0.000 0.487 209 G N 0.181 108.386 108.800 -0.992 0.000 2.337 209 G HA2 0.448 4.407 3.960 -0.002 0.000 0.298 209 G HA3 0.448 4.407 3.960 -0.002 0.000 0.298 209 G C -2.006 172.828 174.900 -0.110 0.000 1.335 209 G CA -0.784 43.991 45.100 -0.542 0.000 0.875 209 G HN 1.097 nan 8.290 nan 0.000 0.579 210 H N -2.100 116.973 119.070 0.004 0.000 2.960 210 H HA 0.836 5.391 4.556 -0.002 0.000 0.338 210 H C -0.954 174.352 175.328 -0.036 0.000 1.261 210 H CA -1.297 54.754 56.048 0.005 0.000 1.136 210 H CB 1.545 31.327 29.762 0.034 0.000 1.875 210 H HN 0.559 nan 8.280 nan 0.000 0.550 211 L N 1.422 122.679 121.223 0.057 0.000 2.362 211 L HA 0.480 4.819 4.340 -0.002 0.000 0.275 211 L C -0.715 176.157 176.870 0.004 0.000 0.998 211 L CA -0.862 53.981 54.840 0.004 0.000 0.820 211 L CB 2.104 44.147 42.059 -0.027 0.000 1.270 211 L HN 0.528 nan 8.230 nan 0.000 0.415 212 I N 3.201 123.798 120.570 0.046 0.000 2.307 212 I HA 0.256 4.425 4.170 -0.002 0.000 0.287 212 I C -0.157 175.969 176.117 0.016 0.000 1.054 212 I CA -0.152 61.175 61.300 0.046 0.000 1.218 212 I CB 1.003 39.140 38.000 0.228 0.000 1.398 212 I HN 0.653 nan 8.210 nan 0.000 0.475 213 Q N 5.890 125.683 119.800 -0.012 0.000 2.248 213 Q HA 0.597 4.936 4.340 -0.002 0.000 0.263 213 Q C -0.425 175.569 176.000 -0.011 0.000 1.007 213 Q CA -0.979 54.804 55.803 -0.032 0.000 0.877 213 Q CB 2.748 31.456 28.738 -0.049 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.089 121.565 120.500 -0.041 0.000 2.480 214 R HA 0.310 4.648 4.340 -0.002 0.000 0.306 214 R C -1.182 175.092 176.300 -0.042 0.000 0.958 214 R CA -0.561 55.512 56.100 -0.044 0.000 0.861 214 R CB 0.917 31.179 30.300 -0.063 0.000 1.171 214 R HN 0.485 nan 8.270 nan 0.000 0.445 215 K N 4.436 124.810 120.400 -0.043 0.000 2.300 215 K HA 0.194 4.513 4.320 -0.002 0.000 0.264 215 K C -0.604 175.964 176.600 -0.054 0.000 1.083 215 K CA -0.462 55.800 56.287 -0.042 0.000 0.958 215 K CB 1.348 33.825 32.500 -0.039 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.174 121.548 120.400 -0.044 0.000 2.489 216 K HA -0.059 4.259 4.320 -0.002 0.000 0.278 216 K C 1.034 177.599 176.600 -0.058 0.000 1.000 216 K CA -0.188 56.072 56.287 -0.046 0.000 1.012 216 K CB 1.000 33.496 32.500 -0.006 0.000 0.903 216 K HN 0.248 nan 8.250 nan 0.000 0.485 217 V N 3.727 123.577 119.914 -0.106 0.000 2.878 217 V HA -0.064 4.054 4.120 -0.002 0.000 0.250 217 V C 0.089 176.181 176.094 -0.004 0.000 1.075 217 V CA 0.947 63.181 62.300 -0.111 0.000 1.096 217 V CB -0.190 31.500 31.823 -0.221 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.466 118.551 119.070 -0.089 0.000 2.504 218 H HA 0.617 5.171 4.556 -0.002 0.000 0.322 218 H C -0.992 174.208 175.328 -0.213 0.000 1.055 218 H CA -0.775 55.167 56.048 -0.177 0.000 1.231 218 H CB 1.670 31.390 29.762 -0.070 0.000 1.417 218 H HN 0.170 nan 8.280 nan 0.000 0.472 219 V N 4.924 124.666 119.914 -0.287 0.000 2.638 219 V HA 0.311 4.430 4.120 -0.002 0.000 0.306 219 V C -0.814 174.991 176.094 -0.481 0.000 1.052 219 V CA -0.820 61.343 62.300 -0.228 0.000 0.885 219 V CB 1.383 33.142 31.823 -0.108 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.874 121.830 119.950 0.011 0.000 2.532 220 F HA 0.786 5.312 4.527 -0.001 0.000 0.321 220 F C 1.184 176.984 175.800 0.000 0.000 1.089 220 F CA 0.411 58.410 58.000 -0.002 0.000 0.926 220 F CB 1.837 40.834 39.000 -0.005 0.000 1.168 220 F HN 0.842 nan 8.300 nan 0.000 0.459 221 G N 2.278 111.181 108.800 0.172 0.000 2.684 221 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.332 221 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.332 221 G C 0.564 175.504 174.900 0.066 0.000 1.306 221 G CA 0.794 45.954 45.100 0.100 0.000 1.002 221 G HN 0.896 nan 8.290 nan 0.000 0.545 222 D N 1.636 122.072 120.400 0.059 0.000 2.352 222 D HA 0.158 4.796 4.640 -0.002 0.000 0.236 222 D C 0.715 177.042 176.300 0.045 0.000 1.148 222 D CA 0.480 54.504 54.000 0.041 0.000 0.844 222 D CB -0.310 40.509 40.800 0.032 0.000 0.933 222 D HN 0.672 nan 8.370 nan 0.000 0.507 223 E N 0.208 120.447 120.200 0.065 0.000 2.418 223 E HA 0.171 4.520 4.350 -0.002 0.000 0.261 223 E C -0.096 176.527 176.600 0.039 0.000 1.070 223 E CA -0.200 56.239 56.400 0.065 0.000 0.931 223 E CB 1.096 30.860 29.700 0.108 0.000 0.954 223 E HN 0.269 nan 8.360 nan 0.000 0.439 224 L N 2.151 123.392 121.223 0.031 0.000 2.289 224 L HA 0.061 4.400 4.340 -0.002 0.000 0.285 224 L C 1.474 178.351 176.870 0.012 0.000 1.049 224 L CA -0.192 54.658 54.840 0.017 0.000 0.804 224 L CB 1.386 43.453 42.059 0.014 0.000 1.195 224 L HN 0.617 nan 8.230 nan 0.000 0.428 225 S N 2.861 118.562 115.700 0.002 0.000 2.453 225 S HA -0.035 4.434 4.470 -0.002 0.000 0.231 225 S C 0.336 174.928 174.600 -0.013 0.000 1.005 225 S CA 0.201 58.397 58.200 -0.007 0.000 0.949 225 S CB -0.076 63.114 63.200 -0.016 0.000 0.774 225 S HN 0.402 nan 8.310 nan 0.000 0.510 226 L N 2.221 123.437 121.223 -0.012 0.000 2.305 226 L HA 0.630 4.969 4.340 -0.002 0.000 0.284 226 L C -1.126 175.730 176.870 -0.024 0.000 1.013 226 L CA -0.552 54.276 54.840 -0.021 0.000 0.819 226 L CB 1.770 43.816 42.059 -0.021 0.000 1.227 226 L HN 0.021 nan 8.230 nan 0.000 0.417 227 V N 3.420 123.312 119.914 -0.037 0.000 2.555 227 V HA 0.486 4.605 4.120 -0.002 0.000 0.302 227 V C -0.002 176.046 176.094 -0.076 0.000 1.038 227 V CA -0.609 61.661 62.300 -0.050 0.000 0.887 227 V CB 2.088 33.879 31.823 -0.054 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.118 120.623 114.554 -0.082 0.000 2.727 228 T HA 0.395 4.743 4.350 -0.002 0.000 0.298 228 T C 1.193 175.777 174.700 -0.194 0.000 0.942 228 T CA -0.193 61.845 62.100 -0.103 0.000 0.997 228 T CB 0.765 69.594 68.868 -0.065 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.377 123.415 121.223 -0.307 0.000 2.049 229 L HA 0.252 4.591 4.340 -0.002 0.000 0.203 229 L C -0.123 176.132 176.870 -1.024 0.000 1.074 229 L CA 1.177 55.571 54.840 -0.744 0.000 0.749 229 L CB 0.012 41.519 42.059 -0.921 0.000 0.907 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.088 118.853 119.950 -0.014 0.000 2.619 230 F HA 0.508 5.033 4.527 -0.002 0.000 0.308 230 F C -0.273 175.493 175.800 -0.057 0.000 1.097 230 F CA -1.041 56.943 58.000 -0.027 0.000 0.953 230 F CB 1.460 40.443 39.000 -0.029 0.000 1.287 230 F HN -0.145 nan 8.300 nan 0.000 0.446 231 R N 0.842 121.402 120.500 0.101 0.000 2.574 231 R HA 0.806 5.145 4.340 -0.002 0.000 0.288 231 R C -2.010 174.224 176.300 -0.111 0.000 1.004 231 R CA -0.511 55.563 56.100 -0.044 0.000 0.895 231 R CB 1.410 31.677 30.300 -0.054 0.000 1.191 231 R HN 0.805 nan 8.270 nan 0.000 0.444 232 c N 4.650 123.067 118.600 -0.305 0.000 2.358 232 c HA 0.794 5.362 4.570 -0.002 0.000 0.342 232 c C -0.128 173.783 174.090 -0.298 0.000 1.234 232 c CA -0.516 55.628 56.329 -0.308 0.000 1.969 232 c CB 0.408 42.615 42.510 -0.506 0.000 2.346 232 c HN 0.911 nan 8.230 nan 0.000 0.525 233 I N 4.992 125.446 120.570 -0.194 0.000 2.710 233 I HA 0.396 4.564 4.170 -0.002 0.000 0.290 233 I C -1.739 174.274 176.117 -0.174 0.000 1.318 233 I CA -0.138 61.030 61.300 -0.220 0.000 1.045 233 I CB 1.736 39.620 38.000 -0.194 0.000 1.307 233 I HN 0.579 nan 8.210 nan 0.000 0.424 234 Q N 5.606 125.269 119.800 -0.229 0.000 2.347 234 Q HA 0.442 4.781 4.340 -0.002 0.000 0.271 234 Q C -1.248 174.633 176.000 -0.198 0.000 1.064 234 Q CA -0.872 54.834 55.803 -0.160 0.000 0.800 234 Q CB 2.662 31.346 28.738 -0.090 0.000 1.304 234 Q HN 0.605 nan 8.270 nan 0.000 0.438 235 N N 2.297 120.916 118.700 -0.134 0.000 2.520 235 N HA 0.271 5.010 4.740 -0.002 0.000 0.273 235 N C -0.315 175.146 175.510 -0.081 0.000 1.155 235 N CA 0.211 53.186 53.050 -0.125 0.000 0.967 235 N CB 0.703 39.157 38.487 -0.055 0.000 1.092 235 N HN 0.387 nan 8.380 nan 0.000 0.457 236 M N 2.457 122.010 119.600 -0.078 0.000 2.578 236 M HA 0.507 4.986 4.480 -0.002 0.000 0.321 236 M C -1.955 174.349 176.300 0.006 0.000 1.182 236 M CA -1.992 53.291 55.300 -0.029 0.000 0.965 236 M CB 1.016 33.594 32.600 -0.036 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.377 nan 4.420 nan 0.000 0.284 237 P C -0.434 176.882 177.300 0.028 0.000 1.292 237 P CA -0.255 62.859 63.100 0.024 0.000 0.800 237 P CB 1.355 33.068 31.700 0.022 0.000 1.188 238 E N -1.201 119.015 120.200 0.026 0.000 2.472 238 E HA 0.076 4.425 4.350 -0.002 0.000 0.196 238 E C -0.168 176.445 176.600 0.022 0.000 1.033 238 E CA 0.426 56.841 56.400 0.026 0.000 0.886 238 E CB 0.250 29.964 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.106 113.461 114.554 0.021 0.000 2.881 239 T HA 0.458 4.807 4.350 -0.002 0.000 0.291 239 T C 0.056 174.768 174.700 0.021 0.000 0.990 239 T CA -0.825 61.287 62.100 0.019 0.000 0.976 239 T CB 1.128 70.006 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.646 121.882 121.223 0.021 0.000 3.573 240 L HA -0.094 4.245 4.340 -0.002 0.000 0.578 240 L C -2.447 174.440 176.870 0.028 0.000 1.299 240 L CA -0.601 54.253 54.840 0.023 0.000 0.914 240 L CB -1.486 40.586 42.059 0.021 0.000 1.563 240 L HN 0.519 nan 8.230 nan 0.000 0.860 241 P HA 0.229 nan 4.420 nan 0.000 0.271 241 P C -0.441 176.890 177.300 0.050 0.000 1.233 241 P CA 0.160 63.285 63.100 0.042 0.000 0.764 241 P CB 0.584 32.312 31.700 0.046 0.000 0.825 242 N N 2.273 121.006 118.700 0.055 0.000 2.751 242 N HA 0.211 4.950 4.740 -0.002 0.000 0.234 242 N C -1.330 174.223 175.510 0.072 0.000 1.403 242 N CA -0.474 52.611 53.050 0.059 0.000 0.747 242 N CB 0.256 38.769 38.487 0.044 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.499 119.262 118.700 0.106 0.000 2.354 243 N HA 0.362 5.101 4.740 -0.002 0.000 0.287 243 N C -0.655 174.961 175.510 0.177 0.000 1.016 243 N CA -0.370 52.753 53.050 0.121 0.000 0.871 243 N CB 1.723 40.272 38.487 0.103 0.000 1.299 243 N HN 0.413 nan 8.380 nan 0.000 0.482 244 S N 0.278 116.063 115.700 0.140 0.000 2.672 244 S HA 0.589 5.058 4.470 -0.002 0.000 0.276 244 S C -0.195 174.528 174.600 0.206 0.000 1.207 244 S CA -0.566 57.720 58.200 0.144 0.000 1.002 244 S CB 1.434 64.699 63.200 0.108 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.435 121.186 118.600 0.251 0.000 2.505 245 c HA 0.653 5.221 4.570 -0.002 0.000 0.342 245 c C -1.427 172.859 174.090 0.326 0.000 1.121 245 c CA -0.582 55.920 56.329 0.288 0.000 1.306 245 c CB -0.123 42.612 42.510 0.375 0.000 1.897 245 c HN 0.912 nan 8.230 nan 0.000 0.446 246 Y N 3.733 124.108 120.300 0.126 0.000 2.429 246 Y HA 0.769 5.318 4.550 -0.002 0.000 0.342 246 Y C -0.147 175.809 175.900 0.094 0.000 1.004 246 Y CA -0.050 58.121 58.100 0.119 0.000 1.075 246 Y CB 1.730 40.260 38.460 0.116 0.000 1.214 246 Y HN 0.622 nan 8.280 nan 0.000 0.455 247 S N 3.577 119.096 115.700 -0.302 0.000 2.535 247 S HA 0.902 5.371 4.470 -0.002 0.000 0.272 247 S C -1.841 172.444 174.600 -0.524 0.000 1.149 247 S CA 0.023 58.102 58.200 -0.201 0.000 0.888 247 S CB 0.798 63.950 63.200 -0.080 0.000 1.110 247 S HN 1.290 nan 8.310 nan 0.000 0.463 248 A N 2.189 124.733 122.820 -0.460 0.000 2.604 248 A HA 0.974 5.293 4.320 -0.002 0.000 0.295 248 A C -0.135 176.926 177.584 -0.872 0.000 1.067 248 A CA -0.120 51.480 52.037 -0.729 0.000 0.683 248 A CB 1.138 19.843 19.000 -0.493 0.000 1.281 248 A HN 1.590 nan 8.150 nan 0.000 0.407 249 G N -0.403 107.617 108.800 -1.300 0.000 2.606 249 G HA2 0.594 4.553 3.960 -0.002 0.000 0.300 249 G HA3 0.594 4.553 3.960 -0.002 0.000 0.300 249 G C -1.520 173.354 174.900 -0.044 0.000 1.360 249 G CA -0.589 44.117 45.100 -0.657 0.000 0.783 249 G HN 0.780 nan 8.290 nan 0.000 0.484 250 I N 0.644 121.434 120.570 0.366 0.000 2.460 250 I HA 0.673 4.842 4.170 -0.002 0.000 0.298 250 I C 0.341 176.741 176.117 0.472 0.000 0.989 250 I CA -0.690 60.868 61.300 0.430 0.000 1.173 250 I CB 1.889 40.099 38.000 0.349 0.000 1.338 250 I HN 0.727 nan 8.210 nan 0.000 0.456 251 A N 4.749 127.831 122.820 0.437 0.000 2.572 251 A HA 0.676 4.995 4.320 -0.002 0.000 0.295 251 A C -1.155 176.642 177.584 0.356 0.000 1.072 251 A CA -0.764 51.473 52.037 0.334 0.000 0.691 251 A CB 1.819 20.946 19.000 0.212 0.000 1.291 251 A HN 0.604 nan 8.150 nan 0.000 0.404 252 K N 1.510 122.057 120.400 0.245 0.000 2.248 252 K HA 0.677 4.995 4.320 -0.002 0.000 0.281 252 K C -1.382 175.244 176.600 0.043 0.000 1.054 252 K CA 0.090 56.410 56.287 0.055 0.000 0.903 252 K CB 0.187 32.640 32.500 -0.079 0.000 1.077 252 K HN 0.559 nan 8.250 nan 0.000 0.474 253 L N 2.847 124.121 121.223 0.085 0.000 2.342 253 L HA 0.510 4.849 4.340 -0.002 0.000 0.271 253 L C -0.328 176.538 176.870 -0.006 0.000 1.008 253 L CA -1.196 53.638 54.840 -0.010 0.000 0.818 253 L CB 2.014 43.953 42.059 -0.200 0.000 1.296 253 L HN 0.655 nan 8.230 nan 0.000 0.427 254 E N 1.176 121.334 120.200 -0.069 0.000 2.214 254 E HA 0.133 4.482 4.350 -0.002 0.000 0.274 254 E C -0.643 175.887 176.600 -0.116 0.000 0.977 254 E CA -0.567 55.782 56.400 -0.084 0.000 0.827 254 E CB 1.403 31.025 29.700 -0.130 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.277 122.426 120.200 -0.085 0.000 2.614 255 E HA 0.078 4.427 4.350 -0.002 0.000 0.245 255 E C 0.246 176.762 176.600 -0.140 0.000 1.039 255 E CA 1.134 57.486 56.400 -0.081 0.000 0.948 255 E CB -0.352 29.324 29.700 -0.039 0.000 0.937 255 E HN 0.783 nan 8.360 nan 0.000 0.498 256 G N 4.281 113.002 108.800 -0.131 0.000 2.336 256 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.194 256 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.194 256 G C -0.129 174.687 174.900 -0.141 0.000 0.999 256 G CA -0.100 44.918 45.100 -0.136 0.000 0.669 256 G HN 0.605 nan 8.290 nan 0.000 0.482 257 D N 1.399 121.704 120.400 -0.158 0.000 2.368 257 D HA 0.514 5.152 4.640 -0.002 0.000 0.240 257 D C 0.485 176.704 176.300 -0.135 0.000 1.169 257 D CA 0.484 54.399 54.000 -0.142 0.000 0.906 257 D CB 0.791 41.502 40.800 -0.149 0.000 1.187 257 D HN 0.541 nan 8.370 nan 0.000 0.435 258 E N 0.187 120.324 120.200 -0.105 0.000 2.266 258 E HA 0.468 4.817 4.350 -0.002 0.000 0.268 258 E C -0.647 175.918 176.600 -0.059 0.000 0.879 258 E CA -0.687 55.661 56.400 -0.087 0.000 0.762 258 E CB 2.075 31.742 29.700 -0.056 0.000 1.199 258 E HN 0.181 nan 8.360 nan 0.000 0.422 259 L N 2.755 123.950 121.223 -0.046 0.000 2.325 259 L HA 0.438 4.777 4.340 -0.002 0.000 0.278 259 L C -0.313 176.679 176.870 0.204 0.000 1.023 259 L CA -0.627 54.245 54.840 0.053 0.000 0.811 259 L CB 1.376 43.435 42.059 -0.001 0.000 1.249 259 L HN 0.560 nan 8.230 nan 0.000 0.431 260 Q N 3.164 123.093 119.800 0.215 0.000 2.379 260 Q HA 0.612 4.950 4.340 -0.002 0.000 0.278 260 Q C -1.585 174.374 176.000 -0.069 0.000 1.068 260 Q CA -0.860 55.058 55.803 0.191 0.000 0.816 260 Q CB 2.961 31.819 28.738 0.200 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 2.005 123.054 121.223 -0.290 0.000 2.280 261 L HA 0.875 5.213 4.340 -0.002 0.000 0.287 261 L C -1.334 175.379 176.870 -0.261 0.000 1.023 261 L CA -0.507 54.057 54.840 -0.461 0.000 0.819 261 L CB 1.189 42.713 42.059 -0.891 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.359 128.988 122.820 -0.319 0.000 2.355 262 A HA 0.695 5.014 4.320 -0.002 0.000 0.317 262 A C -0.771 176.655 177.584 -0.263 0.000 1.094 262 A CA -0.578 51.097 52.037 -0.604 0.000 0.764 262 A CB 1.066 19.585 19.000 -0.802 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.106 124.528 120.570 -0.247 0.000 2.306 263 I HA 0.273 4.441 4.170 -0.002 0.000 0.288 263 I C -1.908 174.245 176.117 0.060 0.000 1.036 263 I CA -1.935 59.364 61.300 -0.002 0.000 1.221 263 I CB 1.863 39.893 38.000 0.050 0.000 1.385 263 I HN 0.438 nan 8.210 nan 0.000 0.472 264 P HA 0.132 nan 4.420 nan 0.000 0.235 264 P C -0.620 176.602 177.300 -0.131 0.000 1.765 264 P CA 0.087 63.173 63.100 -0.023 0.000 1.034 264 P CB -0.081 31.630 31.700 0.020 0.000 1.984 265 R N 0.822 121.267 120.500 -0.092 0.000 2.561 265 R HA 0.277 4.616 4.340 -0.002 0.000 0.266 265 R C -0.436 175.839 176.300 -0.042 0.000 1.091 265 R CA -0.741 55.317 56.100 -0.070 0.000 0.927 265 R CB 1.770 32.047 30.300 -0.037 0.000 1.240 265 R HN 0.247 nan 8.270 nan 0.000 0.449 266 E N 2.146 122.322 120.200 -0.041 0.000 2.344 266 E HA 0.000 4.349 4.350 -0.002 0.000 0.270 266 E C -0.029 176.574 176.600 0.005 0.000 1.021 266 E CA -0.068 56.325 56.400 -0.013 0.000 0.887 266 E CB 0.438 30.128 29.700 -0.017 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.513 120.223 118.700 0.017 0.000 2.688 267 N HA -0.219 4.520 4.740 -0.002 0.000 0.258 267 N C -1.145 174.375 175.510 0.017 0.000 1.016 267 N CA 0.543 53.603 53.050 0.016 0.000 0.747 267 N CB -0.567 37.927 38.487 0.012 0.000 0.895 267 N HN 0.557 nan 8.380 nan 0.000 0.543 268 A N 1.358 124.191 122.820 0.022 0.000 2.483 268 A HA 0.138 4.457 4.320 -0.002 0.000 0.238 268 A C 0.674 178.277 177.584 0.032 0.000 1.070 268 A CA 0.223 52.286 52.037 0.043 0.000 0.770 268 A CB 0.394 19.437 19.000 0.073 0.000 1.008 268 A HN 0.343 nan 8.150 nan 0.000 0.497 269 Q N 1.612 121.444 119.800 0.054 0.000 2.503 269 Q HA 0.415 4.754 4.340 -0.002 0.000 0.227 269 Q C -0.188 175.827 176.000 0.025 0.000 1.109 269 Q CA 0.180 56.002 55.803 0.032 0.000 0.922 269 Q CB 0.361 29.122 28.738 0.038 0.000 1.249 269 Q HN 0.719 nan 8.270 nan 0.000 0.530 270 I N -2.406 118.137 120.570 -0.044 0.000 3.170 270 I HA 0.690 4.859 4.170 -0.002 0.000 0.312 270 I C -0.087 175.964 176.117 -0.111 0.000 1.085 270 I CA -1.154 60.067 61.300 -0.133 0.000 0.999 270 I CB 2.115 39.958 38.000 -0.261 0.000 1.233 270 I HN 0.115 nan 8.210 nan 0.000 0.467 271 S N 1.335 116.955 115.700 -0.133 0.000 2.525 271 S HA 0.571 5.040 4.470 -0.002 0.000 0.290 271 S C 0.017 174.563 174.600 -0.090 0.000 1.152 271 S CA -0.786 57.366 58.200 -0.080 0.000 1.072 271 S CB 0.899 64.069 63.200 -0.050 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.213 124.400 121.223 -0.060 0.000 2.928 272 L HA 0.358 4.696 4.340 -0.002 0.000 0.246 272 L C -0.351 176.521 176.870 0.003 0.000 1.239 272 L CA -0.260 54.546 54.840 -0.057 0.000 1.035 272 L CB 0.016 42.031 42.059 -0.073 0.000 1.360 272 L HN 0.526 nan 8.230 nan 0.000 0.529 273 D N 0.721 121.137 120.400 0.026 0.000 2.308 273 D HA 0.108 4.747 4.640 -0.002 0.000 0.251 273 D C 1.251 177.625 176.300 0.123 0.000 1.127 273 D CA 0.112 54.151 54.000 0.064 0.000 0.876 273 D CB 2.271 43.107 40.800 0.060 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.811 110.696 108.800 0.141 0.000 2.586 274 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.215 274 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.215 274 G C 0.824 175.878 174.900 0.256 0.000 1.128 274 G CA 0.324 45.550 45.100 0.210 0.000 0.774 274 G HN 0.502 nan 8.290 nan 0.000 0.543 275 D N -0.773 119.754 120.400 0.211 0.000 2.369 275 D HA 0.098 4.737 4.640 -0.002 0.000 0.211 275 D C 1.421 177.926 176.300 0.342 0.000 1.077 275 D CA -0.096 54.032 54.000 0.213 0.000 0.842 275 D CB 0.418 41.290 40.800 0.121 0.000 0.947 275 D HN 0.170 nan 8.370 nan 0.000 0.509 276 V N -0.627 119.493 119.914 0.343 0.000 3.408 276 V HA 0.184 4.303 4.120 -0.002 0.000 0.263 276 V C -0.243 175.922 176.094 0.119 0.000 1.503 276 V CA 0.755 63.209 62.300 0.257 0.000 1.046 276 V CB 0.986 32.884 31.823 0.125 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 3.016 117.672 114.554 0.171 0.000 2.963 277 T HA 0.604 4.953 4.350 -0.002 0.000 0.328 277 T C -0.959 173.939 174.700 0.330 0.000 1.048 277 T CA -0.183 61.936 62.100 0.031 0.000 1.033 277 T CB 0.431 69.278 68.868 -0.035 0.000 1.010 277 T HN 0.328 nan 8.240 nan 0.000 0.469 278 F N 1.040 121.160 119.950 0.284 0.000 2.664 278 F HA 0.936 5.461 4.527 -0.002 0.000 0.317 278 F C -1.694 174.110 175.800 0.007 0.000 1.108 278 F CA -2.051 56.086 58.000 0.228 0.000 0.957 278 F CB 1.402 40.522 39.000 0.200 0.000 1.365 278 F HN 0.318 nan 8.300 nan 0.000 0.475 279 F N 0.665 120.402 119.950 -0.355 0.000 2.605 279 F HA 0.808 5.334 4.527 -0.002 0.000 0.320 279 F C -0.796 174.576 175.800 -0.712 0.000 1.159 279 F CA -1.098 56.483 58.000 -0.699 0.000 0.999 279 F CB 1.762 40.014 39.000 -1.247 0.000 1.258 279 F HN 0.992 nan 8.300 nan 0.000 0.464 280 G N 2.516 110.576 108.800 -1.234 0.000 2.677 280 G HA2 0.842 4.800 3.960 -0.002 0.000 0.291 280 G HA3 0.842 4.800 3.960 -0.002 0.000 0.291 280 G C -2.368 171.830 174.900 -1.170 0.000 1.435 280 G CA -0.402 43.941 45.100 -1.261 0.000 0.826 280 G HN 1.155 nan 8.290 nan 0.000 0.491 281 A N -0.423 122.079 122.820 -0.530 0.000 2.449 281 A HA 0.824 5.143 4.320 -0.002 0.000 0.302 281 A C -1.670 176.021 177.584 0.178 0.000 1.048 281 A CA -0.615 51.335 52.037 -0.144 0.000 0.708 281 A CB 2.068 20.924 19.000 -0.240 0.000 1.274 281 A HN 1.723 nan 8.150 nan 0.000 0.410 282 L N 1.051 122.508 121.223 0.389 0.000 2.385 282 L HA 0.633 4.972 4.340 -0.002 0.000 0.273 282 L C -0.271 176.787 176.870 0.313 0.000 0.990 282 L CA -0.370 54.688 54.840 0.364 0.000 0.821 282 L CB 1.735 44.039 42.059 0.409 0.000 1.279 282 L HN 0.696 nan 8.230 nan 0.000 0.412 283 K N 5.247 125.719 120.400 0.120 0.000 2.276 283 K HA 0.478 4.797 4.320 -0.002 0.000 0.285 283 K C -0.961 175.538 176.600 -0.168 0.000 1.062 283 K CA -0.453 55.646 56.287 -0.313 0.000 0.918 283 K CB 0.518 32.753 32.500 -0.441 0.000 1.055 283 K HN 0.748 nan 8.250 nan 0.000 0.477 284 L N 5.187 126.312 121.223 -0.164 0.000 2.436 284 L HA 0.216 4.554 4.340 -0.002 0.000 0.265 284 L C 0.628 177.457 176.870 -0.069 0.000 1.168 284 L CA -0.642 54.166 54.840 -0.053 0.000 0.815 284 L CB 0.454 42.523 42.059 0.016 0.000 1.109 284 L HN 0.596 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 0.000 2.949 285 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502