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 1qdu_1_K DATA FIRST_RESID 149 DATA SEQUENCE LDKVYQMKSX XKPRGYCLII NNHNFASIRD RNGTHLDAGA LTTTFEELHF DATA SEQUENCE EIKPHHDCTV EQIYEILKIY QLMDXHSNMD CFICCILSHG DKGIIYGTDG DATA SEQUENCE XXXXXQEAPI YELTSQFTGL KCPSLAGKPK VFFIQACQGD NYQKGIPVET DATA SEQUENCE D 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 149 L HA 0.000 nan 4.340 nan 0.000 0.249 149 L C 0.000 176.863 176.870 -0.011 0.000 1.165 149 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 149 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 150 D N 1.284 121.675 120.400 -0.015 0.000 2.329 150 D HA 0.215 4.855 4.640 0.000 0.000 0.246 150 D C 0.134 176.411 176.300 -0.038 0.000 1.111 150 D CA -0.366 53.619 54.000 -0.026 0.000 0.941 150 D CB 1.058 41.842 40.800 -0.027 0.000 1.169 150 D HN -0.022 nan 8.370 nan 0.000 0.441 151 K N 0.412 120.778 120.400 -0.057 0.000 2.518 151 K HA 0.179 4.500 4.320 0.000 0.000 0.276 151 K C -0.215 176.319 176.600 -0.111 0.000 0.974 151 K CA -0.058 56.181 56.287 -0.080 0.000 0.986 151 K CB 0.615 33.051 32.500 -0.106 0.000 0.901 151 K HN 0.208 nan 8.250 nan 0.000 0.497 152 V N 2.731 122.586 119.914 -0.098 0.000 2.841 152 V HA 0.221 4.341 4.120 0.000 0.000 0.310 152 V C -0.742 175.323 176.094 -0.049 0.000 1.090 152 V CA -1.029 61.224 62.300 -0.079 0.000 0.930 152 V CB 1.464 33.288 31.823 0.001 0.000 1.014 152 V HN 0.582 nan 8.190 nan 0.000 0.425 153 Y N 2.083 122.408 120.300 0.043 0.000 2.442 153 Y HA 0.171 4.721 4.550 0.000 0.000 0.330 153 Y C 0.908 176.837 175.900 0.049 0.000 1.129 153 Y CA 0.238 58.366 58.100 0.048 0.000 1.365 153 Y CB 0.711 39.206 38.460 0.058 0.000 1.233 153 Y HN 0.629 nan 8.280 nan 0.000 0.529 154 Q N 4.164 124.103 119.800 0.232 0.000 2.313 154 Q HA 0.157 4.497 4.340 0.000 0.000 0.266 154 Q C -1.009 175.060 176.000 0.115 0.000 0.989 154 Q CA 0.021 55.904 55.803 0.135 0.000 0.890 154 Q CB 0.413 29.212 28.738 0.101 0.000 1.200 154 Q HN 0.587 nan 8.270 nan 0.000 0.396 155 M N 5.476 125.131 119.600 0.092 0.000 1.962 155 M HA 0.175 4.655 4.480 0.000 0.000 0.227 155 M C -0.700 175.629 176.300 0.048 0.000 0.890 155 M CA -0.090 55.255 55.300 0.075 0.000 0.843 155 M CB 1.019 33.691 32.600 0.120 0.000 1.894 155 M HN 0.747 nan 8.290 nan 0.000 0.359 156 K N -0.787 119.622 120.400 0.015 0.000 2.550 156 K HA 0.202 4.522 4.320 0.000 0.000 0.205 156 K C 0.978 177.555 176.600 -0.039 0.000 1.429 156 K CA 0.136 56.421 56.287 -0.003 0.000 0.997 156 K CB 0.170 32.671 32.500 0.001 0.000 1.328 156 K HN 0.368 nan 8.250 nan 0.000 0.546 161 P HA 0.324 nan 4.420 nan 0.000 0.253 161 P C 0.068 177.188 177.300 -0.300 0.000 1.667 161 P CA -0.239 62.763 63.100 -0.164 0.000 1.118 161 P CB 0.960 32.571 31.700 -0.149 0.000 1.595 162 R N 1.984 122.262 120.500 -0.371 0.000 2.265 162 R HA -0.158 4.182 4.340 0.000 0.000 0.256 162 R C 1.189 177.131 176.300 -0.596 0.000 1.120 162 R CA 2.175 57.947 56.100 -0.548 0.000 0.956 162 R CB -1.187 28.563 30.300 -0.918 0.000 0.925 162 R HN 0.629 nan 8.270 nan 0.000 0.448 163 G N -2.800 105.528 108.800 -0.787 0.000 2.322 163 G HA2 0.357 4.317 3.960 0.000 0.000 0.295 163 G HA3 0.357 4.317 3.960 0.000 0.000 0.295 163 G C -1.594 173.206 174.900 -0.168 0.000 1.369 163 G CA -0.952 43.912 45.100 -0.393 0.000 0.821 163 G HN 0.092 nan 8.290 nan 0.000 0.536 164 Y N -1.104 119.403 120.300 0.346 0.000 2.301 164 Y HA 0.473 5.024 4.550 0.000 0.000 0.328 164 Y C 0.995 177.041 175.900 0.243 0.000 1.242 164 Y CA -0.057 58.247 58.100 0.339 0.000 1.323 164 Y CB 1.645 40.359 38.460 0.422 0.000 1.266 164 Y HN 0.533 nan 8.280 nan 0.000 0.527 165 C N 5.637 125.072 119.300 0.224 0.000 3.003 165 C HA 0.488 4.948 4.460 0.000 0.000 0.241 165 C C -0.646 174.190 174.990 -0.258 0.000 1.224 165 C CA -1.130 57.778 59.018 -0.184 0.000 1.560 165 C CB -2.182 25.416 27.740 -0.235 0.000 1.768 165 C HN 0.720 nan 8.230 nan 0.000 0.440 166 L N 4.154 125.131 121.223 -0.411 0.000 2.543 166 L HA 0.229 4.569 4.340 0.000 0.000 0.285 166 L C 0.412 177.099 176.870 -0.306 0.000 1.236 166 L CA 1.202 55.816 54.840 -0.377 0.000 0.871 166 L CB 0.412 42.156 42.059 -0.525 0.000 1.121 166 L HN 0.530 nan 8.230 nan 0.000 0.501 167 I N 5.237 125.710 120.570 -0.163 0.000 2.698 167 I HA 0.241 4.411 4.170 0.000 0.000 0.276 167 I C -0.437 175.611 176.117 -0.114 0.000 1.166 167 I CA -0.222 60.991 61.300 -0.145 0.000 1.101 167 I CB 0.631 38.568 38.000 -0.105 0.000 1.305 167 I HN 0.421 nan 8.210 nan 0.000 0.526 168 I N 4.961 125.457 120.570 -0.123 0.000 2.389 168 I HA 0.063 4.233 4.170 0.000 0.000 0.295 168 I C 0.324 176.381 176.117 -0.101 0.000 1.117 168 I CA 0.210 61.455 61.300 -0.092 0.000 1.317 168 I CB 0.141 38.086 38.000 -0.091 0.000 1.431 168 I HN 0.512 nan 8.210 nan 0.000 0.521 169 N N 7.043 125.652 118.700 -0.151 0.000 2.446 169 N HA 0.223 4.963 4.740 0.000 0.000 0.265 169 N C -1.105 174.345 175.510 -0.100 0.000 0.975 169 N CA -0.480 52.484 53.050 -0.143 0.000 0.928 169 N CB 1.029 39.389 38.487 -0.212 0.000 1.160 169 N HN 0.391 nan 8.380 nan 0.000 0.495 170 N N 1.868 120.533 118.700 -0.059 0.000 2.408 170 N HA 0.164 4.904 4.740 0.000 0.000 0.280 170 N C 0.199 175.693 175.510 -0.027 0.000 1.002 170 N CA -0.277 52.717 53.050 -0.093 0.000 0.907 170 N CB 1.560 39.957 38.487 -0.150 0.000 1.161 170 N HN 0.758 nan 8.380 nan 0.000 0.488 171 H N 1.326 120.313 119.070 -0.140 0.000 2.381 171 H HA 0.222 4.778 4.556 0.000 0.000 0.252 171 H C -0.250 175.083 175.328 0.009 0.000 0.920 171 H CA -0.095 55.933 56.048 -0.035 0.000 1.100 171 H CB 0.480 30.224 29.762 -0.029 0.000 1.435 171 H HN 0.419 nan 8.280 nan 0.000 0.454 172 N N 0.526 119.333 118.700 0.178 0.000 2.437 172 N HA 0.050 4.790 4.740 0.000 0.000 0.243 172 N C -1.281 174.148 175.510 -0.136 0.000 1.041 172 N CA -0.207 52.923 53.050 0.134 0.000 0.940 172 N CB 0.069 38.622 38.487 0.109 0.000 1.133 172 N HN 0.236 nan 8.380 nan 0.000 0.506 173 F N 1.859 121.848 119.950 0.065 0.000 2.668 173 F HA 0.377 4.904 4.527 0.000 0.000 0.297 173 F C 1.198 177.024 175.800 0.044 0.000 1.124 173 F CA -0.518 57.510 58.000 0.046 0.000 1.353 173 F CB -0.017 39.015 39.000 0.054 0.000 0.992 173 F HN 0.520 nan 8.300 nan 0.000 0.524 174 A N 0.690 123.590 122.820 0.133 0.000 2.535 174 A HA 0.158 4.478 4.320 0.000 0.000 0.290 174 A C 1.495 179.124 177.584 0.075 0.000 1.270 174 A CA 0.452 52.548 52.037 0.099 0.000 0.937 174 A CB -0.542 18.501 19.000 0.073 0.000 1.096 174 A HN 0.417 nan 8.150 nan 0.000 0.534 175 S N 2.132 117.806 115.700 -0.044 0.000 2.723 175 S HA 0.019 4.489 4.470 0.000 0.000 0.231 175 S C 0.475 175.026 174.600 -0.081 0.000 0.967 175 S CA 0.203 58.376 58.200 -0.046 0.000 0.958 175 S CB -1.313 61.862 63.200 -0.042 0.000 0.778 175 S HN 0.718 nan 8.310 nan 0.000 0.537 176 I N 0.854 121.351 120.570 -0.121 0.000 2.587 176 I HA 0.281 4.452 4.170 0.000 0.000 0.284 176 I C 0.729 176.802 176.117 -0.073 0.000 1.134 176 I CA -0.541 60.628 61.300 -0.218 0.000 1.410 176 I CB -0.029 37.767 38.000 -0.339 0.000 1.392 176 I HN 0.001 nan 8.210 nan 0.000 0.545 177 R N 3.569 124.033 120.500 -0.061 0.000 2.637 177 R HA 0.271 4.611 4.340 0.000 0.000 0.269 177 R C -0.439 175.966 176.300 0.175 0.000 1.089 177 R CA -0.833 55.298 56.100 0.053 0.000 1.177 177 R CB 0.420 30.733 30.300 0.021 0.000 1.091 177 R HN 0.584 nan 8.270 nan 0.000 0.540 178 D N 1.381 121.864 120.400 0.139 0.000 2.339 178 D HA 0.045 4.685 4.640 0.000 0.000 0.245 178 D C 0.195 176.442 176.300 -0.090 0.000 1.115 178 D CA 0.103 54.172 54.000 0.114 0.000 0.917 178 D CB 0.702 41.544 40.800 0.071 0.000 1.192 178 D HN 0.181 nan 8.370 nan 0.000 0.428 179 R N 2.123 122.474 120.500 -0.248 0.000 3.701 179 R HA 0.135 4.475 4.340 0.000 0.000 0.210 179 R C -0.433 175.640 176.300 -0.378 0.000 1.598 179 R CA -0.533 55.411 56.100 -0.260 0.000 1.427 179 R CB -0.728 29.453 30.300 -0.200 0.000 1.339 179 R HN 0.160 nan 8.270 nan 0.000 0.720 180 N N 1.346 119.895 118.700 -0.252 0.000 2.429 180 N HA 0.020 4.760 4.740 0.000 0.000 0.271 180 N C 1.267 176.804 175.510 0.046 0.000 1.272 180 N CA 0.894 53.920 53.050 -0.039 0.000 0.921 180 N CB 1.155 39.676 38.487 0.057 0.000 1.128 180 N HN 0.768 nan 8.380 nan 0.000 0.481 181 G N 1.084 109.966 108.800 0.138 0.000 2.367 181 G HA2 -0.273 3.687 3.960 0.000 0.000 0.181 181 G HA3 -0.273 3.687 3.960 0.000 0.000 0.181 181 G C 1.074 176.010 174.900 0.060 0.000 1.000 181 G CA 0.289 45.454 45.100 0.109 0.000 0.693 181 G HN 0.503 nan 8.290 nan 0.000 0.480 182 T N 0.276 114.812 114.554 -0.031 0.000 2.720 182 T HA -0.116 4.235 4.350 0.000 0.000 0.268 182 T C 1.878 176.526 174.700 -0.086 0.000 1.037 182 T CA 1.707 63.746 62.100 -0.101 0.000 1.144 182 T CB -0.610 68.151 68.868 -0.179 0.000 0.864 182 T HN 0.524 nan 8.240 nan 0.000 0.444 183 H N 1.723 120.875 119.070 0.137 0.000 2.325 183 H HA -0.093 4.463 4.556 0.000 0.000 0.293 183 H C 2.293 177.663 175.328 0.071 0.000 1.106 183 H CA 1.637 57.752 56.048 0.111 0.000 1.247 183 H CB -0.688 29.136 29.762 0.103 0.000 1.359 183 H HN 0.290 nan 8.280 nan 0.000 0.488 184 L N 0.851 122.172 121.223 0.162 0.000 2.083 184 L HA -0.145 4.195 4.340 0.000 0.000 0.209 184 L C 2.240 179.140 176.870 0.049 0.000 1.083 184 L CA 1.406 56.300 54.840 0.092 0.000 0.752 184 L CB -0.572 41.531 42.059 0.073 0.000 0.899 184 L HN 0.108 nan 8.230 nan 0.000 0.433 185 D N -0.155 120.262 120.400 0.029 0.000 2.078 185 D HA -0.173 4.467 4.640 0.000 0.000 0.193 185 D C 2.284 178.590 176.300 0.010 0.000 0.990 185 D CA 1.630 55.632 54.000 0.003 0.000 0.827 185 D CB -0.308 40.483 40.800 -0.015 0.000 0.975 185 D HN 0.257 nan 8.370 nan 0.000 0.451 186 A N 0.800 123.628 122.820 0.014 0.000 1.884 186 A HA -0.183 4.137 4.320 0.000 0.000 0.219 186 A C 2.385 179.997 177.584 0.047 0.000 1.197 186 A CA 2.805 54.855 52.037 0.021 0.000 0.637 186 A CB -1.358 17.662 19.000 0.033 0.000 0.827 186 A HN 0.340 nan 8.150 nan 0.000 0.450 187 G N -0.818 108.021 108.800 0.065 0.000 2.459 187 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 187 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 187 G C 1.827 176.749 174.900 0.037 0.000 1.183 187 G CA 1.919 47.055 45.100 0.059 0.000 0.776 187 G HN 0.968 nan 8.290 nan 0.000 0.552 188 A N 0.509 123.341 122.820 0.021 0.000 1.892 188 A HA -0.017 4.303 4.320 0.000 0.000 0.218 188 A C 2.492 180.075 177.584 -0.001 0.000 1.188 188 A CA 1.675 53.709 52.037 -0.006 0.000 0.631 188 A CB -0.560 18.426 19.000 -0.023 0.000 0.822 188 A HN 0.358 nan 8.150 nan 0.000 0.447 189 L N -0.985 120.258 121.223 0.034 0.000 2.046 189 L HA -0.179 4.161 4.340 0.000 0.000 0.208 189 L C 2.864 179.836 176.870 0.170 0.000 1.077 189 L CA 1.932 56.849 54.840 0.128 0.000 0.747 189 L CB -0.758 41.364 42.059 0.106 0.000 0.896 189 L HN 0.374 nan 8.230 nan 0.000 0.432 190 T N -1.117 113.496 114.554 0.097 0.000 2.622 190 T HA -0.221 4.129 4.350 0.000 0.000 0.266 190 T C 1.823 176.574 174.700 0.085 0.000 1.047 190 T CA 2.081 64.239 62.100 0.097 0.000 1.159 190 T CB -0.287 68.624 68.868 0.073 0.000 0.863 190 T HN 0.392 nan 8.240 nan 0.000 0.422 191 T N 1.906 116.485 114.554 0.042 0.000 2.529 191 T HA -0.192 4.158 4.350 0.000 0.000 0.261 191 T C 2.407 177.092 174.700 -0.024 0.000 1.110 191 T CA 2.530 64.636 62.100 0.010 0.000 1.192 191 T CB -1.149 67.712 68.868 -0.012 0.000 0.864 191 T HN 0.721 nan 8.240 nan 0.000 0.407 192 T N 0.541 115.040 114.554 -0.091 0.000 2.685 192 T HA -0.169 4.181 4.350 0.000 0.000 0.268 192 T C 1.757 176.282 174.700 -0.293 0.000 1.034 192 T CA 1.518 63.483 62.100 -0.224 0.000 1.149 192 T CB -0.977 67.679 68.868 -0.353 0.000 0.860 192 T HN 0.365 nan 8.240 nan 0.000 0.449 193 F N 1.261 121.169 119.950 -0.070 0.000 2.367 193 F HA 0.239 4.766 4.527 0.000 0.000 0.298 193 F C 2.745 178.577 175.800 0.053 0.000 1.094 193 F CA 0.839 58.799 58.000 -0.065 0.000 1.409 193 F CB -0.144 38.764 39.000 -0.154 0.000 1.064 193 F HN 0.236 nan 8.300 nan 0.000 0.528 194 E N 0.478 120.784 120.200 0.176 0.000 2.047 194 E HA -0.205 4.145 4.350 0.000 0.000 0.191 194 E C 2.021 178.646 176.600 0.042 0.000 0.987 194 E CA 1.379 57.864 56.400 0.142 0.000 0.799 194 E CB -0.066 29.693 29.700 0.098 0.000 0.752 194 E HN 0.480 nan 8.360 nan 0.000 0.449 195 E N 0.283 120.458 120.200 -0.042 0.000 2.209 195 E HA -0.192 4.158 4.350 0.000 0.000 0.196 195 E C 1.448 177.849 176.600 -0.332 0.000 0.993 195 E CA 0.692 56.998 56.400 -0.157 0.000 0.819 195 E CB -0.159 29.463 29.700 -0.130 0.000 0.745 195 E HN 0.325 nan 8.360 nan 0.000 0.477 196 L N 1.374 122.502 121.223 -0.157 0.000 2.737 196 L HA 0.109 4.449 4.340 0.000 0.000 0.236 196 L C -0.312 176.601 176.870 0.072 0.000 1.219 196 L CA -0.231 54.564 54.840 -0.074 0.000 1.021 196 L CB -0.697 41.431 42.059 0.115 0.000 1.291 196 L HN 0.127 nan 8.230 nan 0.000 0.470 197 H N -1.802 117.373 119.070 0.175 0.000 2.692 197 H HA -0.194 4.362 4.556 0.000 0.000 0.316 197 H C -0.465 174.878 175.328 0.024 0.000 1.176 197 H CA 0.632 56.731 56.048 0.084 0.000 1.142 197 H CB -2.012 27.756 29.762 0.010 0.000 1.475 197 H HN 0.213 nan 8.280 nan 0.000 0.423 198 F N 0.372 120.401 119.950 0.132 0.000 2.480 198 F HA 0.288 4.815 4.527 0.000 0.000 0.329 198 F C 0.882 176.739 175.800 0.095 0.000 1.091 198 F CA -0.790 57.275 58.000 0.108 0.000 0.972 198 F CB 1.590 40.679 39.000 0.148 0.000 1.150 198 F HN 0.055 nan 8.300 nan 0.000 0.467 199 E N 4.143 124.463 120.200 0.200 0.000 2.044 199 E HA 0.277 4.627 4.350 0.000 0.000 0.282 199 E C -0.558 176.217 176.600 0.292 0.000 1.031 199 E CA -0.570 55.957 56.400 0.212 0.000 0.824 199 E CB 0.256 30.047 29.700 0.152 0.000 1.076 199 E HN 0.266 nan 8.360 nan 0.000 0.395 200 I N 3.955 124.660 120.570 0.225 0.000 2.938 200 I HA 0.078 4.248 4.170 0.000 0.000 0.285 200 I C 0.434 176.658 176.117 0.179 0.000 1.182 200 I CA 0.214 61.615 61.300 0.168 0.000 1.388 200 I CB 0.353 38.428 38.000 0.125 0.000 1.390 200 I HN 0.569 nan 8.210 nan 0.000 0.600 201 K N 3.918 124.391 120.400 0.122 0.000 3.088 201 K HA 0.334 4.654 4.320 0.000 0.000 0.193 201 K C -2.644 174.045 176.600 0.149 0.000 1.176 201 K CA -1.411 54.970 56.287 0.156 0.000 0.907 201 K CB 1.272 33.882 32.500 0.182 0.000 1.139 201 K HN 0.238 nan 8.250 nan 0.000 0.597 202 P HA 0.210 nan 4.420 nan 0.000 0.272 202 P C -0.919 176.273 177.300 -0.179 0.000 1.230 202 P CA 0.025 63.108 63.100 -0.028 0.000 0.788 202 P CB 0.514 32.196 31.700 -0.029 0.000 0.949 203 H N -0.841 118.117 119.070 -0.187 0.000 3.087 203 H HA 0.355 4.911 4.556 0.000 0.000 0.348 203 H C -0.513 174.642 175.328 -0.288 0.000 1.092 203 H CA -0.367 55.617 56.048 -0.107 0.000 1.285 203 H CB 0.906 30.639 29.762 -0.048 0.000 1.875 203 H HN 0.480 nan 8.280 nan 0.000 0.512 204 H N 1.659 120.767 119.070 0.063 0.000 2.533 204 H HA 0.145 4.701 4.556 0.000 0.000 0.343 204 H C -0.378 174.957 175.328 0.011 0.000 1.160 204 H CA -0.729 55.337 56.048 0.030 0.000 1.218 204 H CB 1.428 31.201 29.762 0.017 0.000 1.566 204 H HN 0.734 nan 8.280 nan 0.000 0.522 205 D N 0.996 121.436 120.400 0.067 0.000 2.916 205 D HA -0.159 4.481 4.640 0.000 0.000 0.211 205 D C -0.401 175.882 176.300 -0.028 0.000 1.260 205 D CA 0.601 54.578 54.000 -0.038 0.000 0.711 205 D CB -1.582 39.199 40.800 -0.032 0.000 0.915 205 D HN 0.346 nan 8.370 nan 0.000 0.391 206 C N 1.165 120.449 119.300 -0.026 0.000 2.330 206 C HA 0.539 4.999 4.460 0.000 0.000 0.344 206 C C 1.549 176.532 174.990 -0.011 0.000 1.273 206 C CA -0.857 58.163 59.018 0.004 0.000 1.879 206 C CB 0.590 28.341 27.740 0.019 0.000 2.376 206 C HN 0.606 nan 8.230 nan 0.000 0.534 207 T N 0.236 114.799 114.554 0.014 0.000 2.701 207 T HA 0.152 4.502 4.350 0.000 0.000 0.303 207 T C 1.320 176.060 174.700 0.066 0.000 1.030 207 T CA -0.317 61.806 62.100 0.039 0.000 1.010 207 T CB 0.416 69.317 68.868 0.055 0.000 1.007 207 T HN 0.386 nan 8.240 nan 0.000 0.532 208 V N 0.950 120.928 119.914 0.107 0.000 2.252 208 V HA -0.185 3.935 4.120 0.000 0.000 0.249 208 V C 2.889 179.099 176.094 0.193 0.000 1.056 208 V CA 2.633 65.013 62.300 0.134 0.000 1.022 208 V CB -1.084 30.863 31.823 0.207 0.000 0.641 208 V HN 1.086 nan 8.190 nan 0.000 0.445 209 E N -0.615 119.707 120.200 0.203 0.000 2.065 209 E HA -0.367 3.983 4.350 0.000 0.000 0.201 209 E C 2.239 178.940 176.600 0.169 0.000 1.016 209 E CA 2.312 58.835 56.400 0.205 0.000 0.818 209 E CB -0.185 29.586 29.700 0.119 0.000 0.749 209 E HN 0.660 nan 8.360 nan 0.000 0.453 210 Q N 0.160 120.023 119.800 0.104 0.000 2.077 210 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 210 Q C 2.275 178.307 176.000 0.052 0.000 0.989 210 Q CA 2.206 58.054 55.803 0.075 0.000 0.853 210 Q CB -0.196 28.578 28.738 0.060 0.000 0.907 210 Q HN 0.438 nan 8.270 nan 0.000 0.418 211 I N -0.685 119.894 120.570 0.016 0.000 2.118 211 I HA -0.355 3.815 4.170 0.000 0.000 0.241 211 I C 1.785 177.874 176.117 -0.047 0.000 1.070 211 I CA 1.559 62.818 61.300 -0.068 0.000 1.327 211 I CB -0.397 37.502 38.000 -0.168 0.000 1.034 211 I HN 0.286 nan 8.210 nan 0.000 0.405 212 Y N 0.798 121.123 120.300 0.041 0.000 2.097 212 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 212 Y C 2.671 178.590 175.900 0.033 0.000 1.152 212 Y CA 1.715 59.839 58.100 0.040 0.000 1.136 212 Y CB -0.387 38.087 38.460 0.024 0.000 0.975 212 Y HN 0.128 nan 8.280 nan 0.000 0.498 213 E N 0.357 120.669 120.200 0.186 0.000 2.065 213 E HA -0.264 4.086 4.350 0.000 0.000 0.201 213 E C 2.069 178.720 176.600 0.086 0.000 1.016 213 E CA 2.073 58.535 56.400 0.104 0.000 0.818 213 E CB -0.349 29.398 29.700 0.079 0.000 0.749 213 E HN 0.418 nan 8.360 nan 0.000 0.453 214 I N 0.506 121.114 120.570 0.063 0.000 2.099 214 I HA -0.340 3.830 4.170 0.000 0.000 0.239 214 I C 2.368 178.615 176.117 0.216 0.000 1.066 214 I CA 1.214 62.545 61.300 0.052 0.000 1.324 214 I CB -0.455 37.466 38.000 -0.132 0.000 1.037 214 I HN 0.184 nan 8.210 nan 0.000 0.401 215 L N 0.590 121.942 121.223 0.214 0.000 2.017 215 L HA -0.237 4.103 4.340 0.000 0.000 0.208 215 L C 2.632 179.642 176.870 0.232 0.000 1.073 215 L CA 1.396 56.473 54.840 0.395 0.000 0.745 215 L CB -0.744 41.548 42.059 0.388 0.000 0.894 215 L HN 0.212 nan 8.230 nan 0.000 0.432 216 K N 1.103 121.568 120.400 0.109 0.000 2.127 216 K HA -0.212 4.108 4.320 0.000 0.000 0.208 216 K C 1.751 178.342 176.600 -0.015 0.000 1.047 216 K CA 1.688 57.979 56.287 0.007 0.000 0.927 216 K CB -0.401 32.114 32.500 0.024 0.000 0.716 216 K HN 0.244 nan 8.250 nan 0.000 0.450 217 I N -0.460 120.121 120.570 0.018 0.000 2.072 217 I HA -0.297 3.873 4.170 0.000 0.000 0.235 217 I C 1.816 177.829 176.117 -0.173 0.000 1.058 217 I CA 1.644 62.873 61.300 -0.118 0.000 1.320 217 I CB -0.443 37.429 38.000 -0.213 0.000 1.047 217 I HN 0.144 nan 8.210 nan 0.000 0.397 218 Y N 0.658 120.979 120.300 0.034 0.000 2.384 218 Y HA -0.273 4.277 4.550 0.000 0.000 0.289 218 Y C 2.656 178.645 175.900 0.150 0.000 1.152 218 Y CA 1.192 59.353 58.100 0.103 0.000 1.258 218 Y CB -0.491 38.109 38.460 0.232 0.000 0.979 218 Y HN 0.309 nan 8.280 nan 0.000 0.549 219 Q N 0.452 120.290 119.800 0.062 0.000 2.079 219 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 219 Q C 1.890 177.831 176.000 -0.100 0.000 0.974 219 Q CA 1.338 56.994 55.803 -0.244 0.000 0.840 219 Q CB -0.198 28.273 28.738 -0.446 0.000 0.898 219 Q HN 0.543 nan 8.270 nan 0.000 0.430 220 L N 0.184 121.357 121.223 -0.084 0.000 2.492 220 L HA 0.068 4.408 4.340 0.000 0.000 0.223 220 L C 1.543 178.371 176.870 -0.071 0.000 1.132 220 L CA -0.214 54.581 54.840 -0.075 0.000 0.850 220 L CB -0.082 41.925 42.059 -0.085 0.000 0.966 220 L HN 0.239 nan 8.230 nan 0.000 0.454 221 M N 0.007 119.550 119.600 -0.096 0.000 2.198 221 M HA -0.043 4.437 4.480 0.000 0.000 0.292 221 M C 0.211 176.446 176.300 -0.108 0.000 1.150 221 M CA 0.851 56.046 55.300 -0.175 0.000 1.168 221 M CB 0.337 32.723 32.600 -0.356 0.000 1.388 221 M HN -0.017 nan 8.290 nan 0.000 0.447 225 S N 1.006 116.753 115.700 0.080 0.000 2.383 225 S HA -0.108 4.362 4.470 0.000 0.000 0.229 225 S C 1.609 176.225 174.600 0.027 0.000 1.030 225 S CA 1.228 59.457 58.200 0.047 0.000 1.002 225 S CB 0.003 63.218 63.200 0.024 0.000 0.829 225 S HN 0.457 nan 8.310 nan 0.000 0.467 226 N N 0.380 119.085 118.700 0.007 0.000 2.251 226 N HA 0.197 4.937 4.740 0.000 0.000 0.217 226 N C -0.644 174.845 175.510 -0.036 0.000 1.124 226 N CA 0.210 53.251 53.050 -0.016 0.000 0.843 226 N CB 0.267 38.736 38.487 -0.029 0.000 1.024 226 N HN 0.309 nan 8.380 nan 0.000 0.501 227 M N 0.198 119.795 119.600 -0.005 0.000 2.404 227 M HA 0.262 4.742 4.480 0.000 0.000 0.338 227 M C 0.508 176.806 176.300 -0.004 0.000 1.150 227 M CA -0.505 54.780 55.300 -0.024 0.000 1.016 227 M CB 1.630 34.273 32.600 0.071 0.000 1.672 227 M HN -0.198 nan 8.290 nan 0.000 0.448 228 D N 0.207 120.581 120.400 -0.044 0.000 2.389 228 D HA 0.165 4.805 4.640 0.000 0.000 0.206 228 D C 0.086 176.387 176.300 0.002 0.000 1.055 228 D CA 0.490 54.483 54.000 -0.013 0.000 0.856 228 D CB 0.917 41.706 40.800 -0.018 0.000 0.957 228 D HN 0.577 nan 8.370 nan 0.000 0.509 229 C N -0.680 118.630 119.300 0.017 0.000 3.314 229 C HA 0.717 5.177 4.460 0.000 0.000 0.344 229 C C -2.143 172.990 174.990 0.238 0.000 1.461 229 C CA -0.837 58.246 59.018 0.109 0.000 1.249 229 C CB 1.120 29.014 27.740 0.256 0.000 1.632 229 C HN 0.065 nan 8.230 nan 0.000 0.452 230 F N 2.882 122.841 119.950 0.014 0.000 2.722 230 F HA 0.695 5.222 4.527 0.000 0.000 0.336 230 F C -1.376 174.250 175.800 -0.289 0.000 1.216 230 F CA -0.936 57.015 58.000 -0.082 0.000 1.065 230 F CB 0.766 39.605 39.000 -0.268 0.000 1.325 230 F HN 0.516 nan 8.300 nan 0.000 0.524 231 I N 5.952 126.025 120.570 -0.829 0.000 2.404 231 I HA 0.425 4.595 4.170 0.000 0.000 0.293 231 I C -0.890 174.404 176.117 -1.372 0.000 0.992 231 I CA -0.917 59.715 61.300 -1.113 0.000 1.149 231 I CB 1.721 39.068 38.000 -1.089 0.000 1.315 231 I HN 0.718 nan 8.210 nan 0.000 0.446 232 C N 7.122 125.561 119.300 -1.436 0.000 2.346 232 C HA 0.664 5.124 4.460 0.000 0.000 0.326 232 C C -0.124 174.446 174.990 -0.699 0.000 1.224 232 C CA -0.362 57.942 59.018 -1.189 0.000 1.408 232 C CB -0.436 26.360 27.740 -1.572 0.000 2.089 232 C HN 0.915 nan 8.230 nan 0.000 0.456 233 C N 6.447 125.490 119.300 -0.428 0.000 2.351 233 C HA 0.689 5.149 4.460 0.000 0.000 0.326 233 C C -0.222 174.688 174.990 -0.133 0.000 1.272 233 C CA -0.567 58.341 59.018 -0.183 0.000 1.650 233 C CB 0.018 27.689 27.740 -0.115 0.000 2.257 233 C HN 0.810 nan 8.230 nan 0.000 0.505 234 I N 3.534 124.073 120.570 -0.052 0.000 2.466 234 I HA 0.457 4.627 4.170 0.000 0.000 0.289 234 I C -0.798 175.316 176.117 -0.006 0.000 1.026 234 I CA -0.301 60.978 61.300 -0.035 0.000 1.078 234 I CB 1.196 39.189 38.000 -0.011 0.000 1.249 234 I HN 0.446 nan 8.210 nan 0.000 0.429 235 L N 5.712 126.925 121.223 -0.016 0.000 2.343 235 L HA 0.744 5.084 4.340 0.000 0.000 0.278 235 L C -0.175 176.708 176.870 0.022 0.000 0.996 235 L CA -0.234 54.604 54.840 -0.004 0.000 0.831 235 L CB 1.554 43.595 42.059 -0.030 0.000 1.232 235 L HN 0.632 nan 8.230 nan 0.000 0.413 236 S N 0.197 115.930 115.700 0.056 0.000 2.656 236 S HA 0.456 4.926 4.470 0.000 0.000 0.265 236 S C -1.176 173.484 174.600 0.100 0.000 1.132 236 S CA -0.719 57.565 58.200 0.140 0.000 0.819 236 S CB 1.115 64.451 63.200 0.228 0.000 1.119 236 S HN 0.617 nan 8.310 nan 0.000 0.476 237 H N 0.074 119.227 119.070 0.139 0.000 2.603 237 H HA 0.673 5.229 4.556 0.000 0.000 0.370 237 H C 0.761 176.210 175.328 0.200 0.000 1.225 237 H CA 0.814 56.846 56.048 -0.027 0.000 1.410 237 H CB 0.849 30.378 29.762 -0.388 0.000 1.495 237 H HN 0.913 nan 8.280 nan 0.000 0.602 238 G N -0.292 108.709 108.800 0.335 0.000 2.606 238 G HA2 0.390 4.350 3.960 0.000 0.000 0.300 238 G HA3 0.390 4.350 3.960 0.000 0.000 0.300 238 G C -1.398 173.560 174.900 0.097 0.000 1.360 238 G CA -0.343 44.846 45.100 0.150 0.000 0.783 238 G HN 0.544 nan 8.290 nan 0.000 0.484 239 D N -1.005 119.359 120.400 -0.059 0.000 2.692 239 D HA 0.252 4.892 4.640 0.000 0.000 0.303 239 D C -0.597 175.667 176.300 -0.059 0.000 1.278 239 D CA -0.644 53.337 54.000 -0.031 0.000 0.852 239 D CB 1.571 42.365 40.800 -0.010 0.000 1.375 239 D HN 0.362 nan 8.370 nan 0.000 0.453 240 K N 0.779 121.157 120.400 -0.038 0.000 2.325 240 K HA 0.194 4.514 4.320 0.000 0.000 0.258 240 K C 0.865 177.438 176.600 -0.045 0.000 1.250 240 K CA 1.224 57.489 56.287 -0.036 0.000 1.260 240 K CB -0.794 31.691 32.500 -0.026 0.000 0.785 240 K HN 0.670 nan 8.250 nan 0.000 0.501 241 G N 2.380 111.156 108.800 -0.040 0.000 2.168 241 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 241 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 241 G C 0.020 174.894 174.900 -0.044 0.000 0.997 241 G CA 0.747 45.826 45.100 -0.035 0.000 0.708 241 G HN 0.719 nan 8.290 nan 0.000 0.520 242 I N -2.442 118.079 120.570 -0.082 0.000 2.913 242 I HA 0.840 5.010 4.170 0.000 0.000 0.302 242 I C -0.286 175.727 176.117 -0.173 0.000 1.246 242 I CA -2.336 58.889 61.300 -0.125 0.000 1.010 242 I CB 1.559 39.452 38.000 -0.179 0.000 1.259 242 I HN 0.308 nan 8.210 nan 0.000 0.434 243 I N 1.461 121.941 120.570 -0.149 0.000 2.863 243 I HA 0.630 4.800 4.170 0.000 0.000 0.311 243 I C -1.249 174.785 176.117 -0.138 0.000 1.026 243 I CA -0.765 60.480 61.300 -0.091 0.000 1.077 243 I CB 1.307 39.304 38.000 -0.005 0.000 1.262 243 I HN 0.582 nan 8.210 nan 0.000 0.461 244 Y N 1.169 121.549 120.300 0.133 0.000 2.360 244 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 244 Y C 0.985 177.016 175.900 0.218 0.000 1.039 244 Y CA -0.578 57.639 58.100 0.195 0.000 1.109 244 Y CB 2.003 40.626 38.460 0.271 0.000 1.201 244 Y HN 0.873 nan 8.280 nan 0.000 0.458 245 G N 0.277 109.290 108.800 0.355 0.000 2.616 245 G HA2 0.080 4.040 3.960 0.000 0.000 0.268 245 G HA3 0.080 4.040 3.960 0.000 0.000 0.268 245 G C 0.777 175.778 174.900 0.169 0.000 1.213 245 G CA -0.356 44.858 45.100 0.191 0.000 0.926 245 G HN 0.627 nan 8.290 nan 0.000 0.523 246 T N -0.571 113.942 114.554 -0.069 0.000 3.113 246 T HA -0.053 4.297 4.350 0.000 0.000 0.263 246 T C 1.576 176.218 174.700 -0.097 0.000 1.143 246 T CA 1.507 63.395 62.100 -0.352 0.000 1.090 246 T CB -0.266 68.379 68.868 -0.372 0.000 0.922 246 T HN 0.622 nan 8.240 nan 0.000 0.521 247 D N -0.279 120.148 120.400 0.046 0.000 2.339 247 D HA 0.323 4.963 4.640 0.000 0.000 0.217 247 D C 1.155 177.539 176.300 0.140 0.000 1.050 247 D CA 0.500 54.549 54.000 0.082 0.000 0.856 247 D CB -0.435 40.412 40.800 0.078 0.000 0.922 247 D HN 0.473 nan 8.370 nan 0.000 0.518 255 E N 0.626 120.922 120.200 0.160 0.000 2.191 255 E HA 0.743 5.093 4.350 0.000 0.000 0.278 255 E C -0.829 175.799 176.600 0.048 0.000 0.972 255 E CA -0.725 55.672 56.400 -0.005 0.000 0.804 255 E CB 1.706 31.370 29.700 -0.060 0.000 1.110 255 E HN 0.487 nan 8.360 nan 0.000 0.394 256 A N 4.405 127.216 122.820 -0.016 0.000 2.409 256 A HA 0.435 4.755 4.320 0.000 0.000 0.300 256 A C -2.553 175.031 177.584 -0.000 0.000 1.273 256 A CA -1.739 50.316 52.037 0.031 0.000 0.774 256 A CB 0.570 19.516 19.000 -0.091 0.000 1.144 256 A HN 0.305 nan 8.150 nan 0.000 0.472 257 P HA 0.056 nan 4.420 nan 0.000 0.263 257 P C 1.124 178.452 177.300 0.045 0.000 1.195 257 P CA 0.084 63.217 63.100 0.054 0.000 0.762 257 P CB 0.352 32.120 31.700 0.113 0.000 0.799 258 I N 2.175 122.752 120.570 0.011 0.000 2.248 258 I HA -0.333 3.837 4.170 0.000 0.000 0.248 258 I C 2.025 178.128 176.117 -0.023 0.000 1.107 258 I CA 1.819 63.105 61.300 -0.024 0.000 1.373 258 I CB -0.623 37.360 38.000 -0.029 0.000 1.055 258 I HN 0.401 nan 8.210 nan 0.000 0.418 259 Y N 2.271 122.522 120.300 -0.082 0.000 2.128 259 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 259 Y C 2.574 178.448 175.900 -0.043 0.000 1.154 259 Y CA 1.662 59.715 58.100 -0.079 0.000 1.149 259 Y CB -0.255 38.177 38.460 -0.048 0.000 0.976 259 Y HN 0.106 nan 8.280 nan 0.000 0.505 260 E N 0.498 120.710 120.200 0.022 0.000 2.130 260 E HA -0.227 4.123 4.350 0.000 0.000 0.196 260 E C 2.269 178.862 176.600 -0.012 0.000 0.998 260 E CA 1.695 58.105 56.400 0.017 0.000 0.806 260 E CB -0.529 29.306 29.700 0.224 0.000 0.738 260 E HN 0.557 nan 8.360 nan 0.000 0.459 261 L N 0.459 121.656 121.223 -0.044 0.000 1.961 261 L HA -0.157 4.183 4.340 0.000 0.000 0.209 261 L C 2.833 179.702 176.870 -0.003 0.000 1.075 261 L CA 1.903 56.742 54.840 -0.002 0.000 0.749 261 L CB -1.562 40.481 42.059 -0.025 0.000 0.890 261 L HN 0.181 nan 8.230 nan 0.000 0.433 262 T N -1.881 112.440 114.554 -0.388 0.000 2.699 262 T HA -0.237 4.113 4.350 0.000 0.000 0.268 262 T C 1.957 176.535 174.700 -0.202 0.000 1.036 262 T CA 1.633 63.309 62.100 -0.707 0.000 1.147 262 T CB -0.923 67.398 68.868 -0.911 0.000 0.862 262 T HN 0.467 nan 8.240 nan 0.000 0.446 263 S N 1.244 116.744 115.700 -0.333 0.000 2.500 263 S HA -0.140 4.330 4.470 0.000 0.000 0.239 263 S C 2.003 176.526 174.600 -0.129 0.000 0.989 263 S CA 0.525 58.532 58.200 -0.322 0.000 0.951 263 S CB -0.596 62.194 63.200 -0.684 0.000 0.759 263 S HN 0.355 nan 8.310 nan 0.000 0.523 264 Q N 0.347 120.128 119.800 -0.032 0.000 2.291 264 Q HA 0.117 4.457 4.340 0.000 0.000 0.205 264 Q C 0.191 175.934 176.000 -0.429 0.000 0.970 264 Q CA 0.897 56.572 55.803 -0.213 0.000 0.876 264 Q CB -0.440 28.131 28.738 -0.278 0.000 0.935 264 Q HN 0.805 nan 8.270 nan 0.000 0.455 265 F N 0.269 120.250 119.950 0.051 0.000 2.850 265 F HA 0.165 4.692 4.527 0.000 0.000 0.306 265 F C 1.208 177.017 175.800 0.015 0.000 1.162 265 F CA -0.651 57.378 58.000 0.049 0.000 1.327 265 F CB -0.459 38.636 39.000 0.157 0.000 0.953 265 F HN -0.181 nan 8.300 nan 0.000 0.507 266 T N -2.347 112.257 114.554 0.084 0.000 2.895 266 T HA 0.221 4.571 4.350 0.000 0.000 0.386 266 T C 1.782 176.509 174.700 0.045 0.000 1.112 266 T CA 0.268 62.399 62.100 0.051 0.000 1.070 266 T CB 0.102 68.973 68.868 0.005 0.000 1.319 266 T HN 0.244 nan 8.240 nan 0.000 0.519 267 G N -0.596 108.224 108.800 0.032 0.000 2.408 267 G HA2 0.086 4.046 3.960 0.000 0.000 0.213 267 G HA3 0.086 4.046 3.960 0.000 0.000 0.213 267 G C 1.641 176.549 174.900 0.013 0.000 1.177 267 G CA 0.245 45.362 45.100 0.028 0.000 0.802 267 G HN 0.614 nan 8.290 nan 0.000 0.533 268 L N 0.271 121.497 121.223 0.005 0.000 2.017 268 L HA -0.031 4.310 4.340 0.000 0.000 0.208 268 L C 2.694 179.552 176.870 -0.020 0.000 1.073 268 L CA 1.161 55.998 54.840 -0.005 0.000 0.745 268 L CB -0.430 41.625 42.059 -0.006 0.000 0.894 268 L HN 0.148 nan 8.230 nan 0.000 0.432 269 K N -0.826 119.554 120.400 -0.034 0.000 2.504 269 K HA -0.061 4.259 4.320 0.000 0.000 0.195 269 K C 0.394 176.949 176.600 -0.076 0.000 1.036 269 K CA 0.401 56.646 56.287 -0.070 0.000 0.984 269 K CB 0.034 32.469 32.500 -0.107 0.000 0.788 269 K HN 0.320 nan 8.250 nan 0.000 0.488 270 C N 0.540 119.821 119.300 -0.031 0.000 2.890 270 C HA 0.229 4.689 4.460 0.000 0.000 0.264 270 C C -2.228 172.774 174.990 0.020 0.000 0.934 270 C CA -1.350 57.661 59.018 -0.011 0.000 1.016 270 C CB 0.150 27.881 27.740 -0.014 0.000 1.704 270 C HN 0.122 nan 8.230 nan 0.000 0.671 271 P HA -0.150 nan 4.420 nan 0.000 0.216 271 P C 1.670 178.994 177.300 0.041 0.000 1.154 271 P CA 2.102 65.218 63.100 0.026 0.000 0.865 271 P CB 0.114 31.826 31.700 0.019 0.000 0.789 272 S N -1.224 114.512 115.700 0.060 0.000 2.488 272 S HA -0.117 4.353 4.470 0.000 0.000 0.246 272 S C 1.585 176.238 174.600 0.088 0.000 0.992 272 S CA 0.986 59.239 58.200 0.089 0.000 0.963 272 S CB -0.899 62.386 63.200 0.142 0.000 0.754 272 S HN 0.185 nan 8.310 nan 0.000 0.519 273 L N 0.346 121.594 121.223 0.043 0.000 2.766 273 L HA 0.381 4.721 4.340 0.000 0.000 0.242 273 L C 1.010 177.890 176.870 0.017 0.000 1.136 273 L CA -0.344 54.493 54.840 -0.004 0.000 0.933 273 L CB -0.112 41.888 42.059 -0.098 0.000 1.241 273 L HN 0.221 nan 8.230 nan 0.000 0.522 274 A N 0.089 122.929 122.820 0.033 0.000 2.587 274 A HA 0.303 4.623 4.320 0.000 0.000 0.233 274 A C 1.563 179.176 177.584 0.049 0.000 1.049 274 A CA 0.879 52.941 52.037 0.041 0.000 0.754 274 A CB -0.358 18.666 19.000 0.040 0.000 0.977 274 A HN 0.636 nan 8.150 nan 0.000 0.509 275 G N 1.361 110.201 108.800 0.066 0.000 2.196 275 G HA2 -0.283 3.678 3.960 0.000 0.000 0.268 275 G HA3 -0.283 3.678 3.960 0.000 0.000 0.268 275 G C 0.196 175.152 174.900 0.093 0.000 0.975 275 G CA 1.179 46.342 45.100 0.105 0.000 0.648 275 G HN 0.960 nan 8.290 nan 0.000 0.538 276 K N 1.238 121.640 120.400 0.003 0.000 2.207 276 K HA 0.519 4.839 4.320 0.000 0.000 0.255 276 K C -2.564 173.893 176.600 -0.237 0.000 0.941 276 K CA -2.211 54.017 56.287 -0.098 0.000 0.825 276 K CB 2.288 34.766 32.500 -0.037 0.000 1.119 276 K HN -0.016 nan 8.250 nan 0.000 0.430 277 P HA -0.030 nan 4.420 nan 0.000 0.264 277 P C -1.233 175.963 177.300 -0.174 0.000 1.193 277 P CA 0.086 62.897 63.100 -0.481 0.000 0.763 277 P CB 0.381 31.725 31.700 -0.593 0.000 0.810 278 K N 2.474 122.813 120.400 -0.102 0.000 2.507 278 K HA 0.439 4.759 4.320 0.000 0.000 0.253 278 K C -0.640 175.903 176.600 -0.094 0.000 0.969 278 K CA -0.899 55.371 56.287 -0.027 0.000 0.908 278 K CB 1.637 34.223 32.500 0.143 0.000 1.127 278 K HN 0.166 nan 8.250 nan 0.000 0.437 279 V N 3.389 123.095 119.914 -0.347 0.000 2.539 279 V HA 0.488 4.608 4.120 0.000 0.000 0.292 279 V C -0.643 174.995 176.094 -0.760 0.000 1.045 279 V CA -0.617 61.391 62.300 -0.486 0.000 0.945 279 V CB 0.647 32.099 31.823 -0.619 0.000 0.993 279 V HN 0.510 nan 8.190 nan 0.000 0.464 280 F N 3.406 122.896 119.950 -0.767 0.000 2.539 280 F HA 0.602 5.129 4.527 0.000 0.000 0.318 280 F C -0.527 174.875 175.800 -0.663 0.000 1.135 280 F CA -0.581 57.037 58.000 -0.636 0.000 0.915 280 F CB 1.729 40.506 39.000 -0.371 0.000 1.176 280 F HN 0.285 nan 8.300 nan 0.000 0.440 281 F N 4.968 124.873 119.950 -0.075 0.000 2.382 281 F HA 0.553 5.080 4.527 0.000 0.000 0.361 281 F C -0.539 175.240 175.800 -0.036 0.000 1.109 281 F CA -0.896 57.071 58.000 -0.054 0.000 1.031 281 F CB 1.061 40.002 39.000 -0.099 0.000 1.234 281 F HN 0.112 nan 8.300 nan 0.000 0.445 282 I N 3.010 123.682 120.570 0.170 0.000 2.377 282 I HA 0.298 4.468 4.170 0.000 0.000 0.293 282 I C -0.399 175.765 176.117 0.079 0.000 0.987 282 I CA -0.635 60.722 61.300 0.095 0.000 1.185 282 I CB 1.692 39.729 38.000 0.062 0.000 1.341 282 I HN 0.414 nan 8.210 nan 0.000 0.455 283 Q N 5.993 125.824 119.800 0.052 0.000 2.558 283 Q HA 0.845 5.185 4.340 0.000 0.000 0.252 283 Q C -1.500 174.521 176.000 0.034 0.000 1.015 283 Q CA -0.325 55.498 55.803 0.034 0.000 0.720 283 Q CB 1.277 30.025 28.738 0.016 0.000 1.215 283 Q HN 0.801 nan 8.270 nan 0.000 0.500 284 A N 1.410 124.253 122.820 0.038 0.000 2.593 284 A HA 0.822 5.142 4.320 0.000 0.000 0.304 284 A C -1.012 176.594 177.584 0.037 0.000 1.233 284 A CA -0.599 51.472 52.037 0.056 0.000 0.661 284 A CB 0.748 19.788 19.000 0.068 0.000 1.338 284 A HN 0.635 nan 8.150 nan 0.000 0.495 285 C N -0.520 118.806 119.300 0.043 0.000 2.358 285 C HA 0.681 5.141 4.460 0.000 0.000 0.354 285 C C 0.520 175.507 174.990 -0.005 0.000 1.183 285 C CA -0.240 58.777 59.018 -0.002 0.000 2.150 285 C CB 1.378 29.102 27.740 -0.026 0.000 2.361 285 C HN 0.750 nan 8.230 nan 0.000 0.535 286 Q N 0.702 120.486 119.800 -0.028 0.000 2.135 286 Q HA 0.358 4.698 4.340 0.000 0.000 0.222 286 Q C 0.319 176.300 176.000 -0.031 0.000 0.808 286 Q CA 0.199 55.986 55.803 -0.027 0.000 1.049 286 Q CB 1.101 29.824 28.738 -0.025 0.000 1.168 286 Q HN 1.102 nan 8.270 nan 0.000 0.483 287 G N 1.188 109.964 108.800 -0.039 0.000 2.343 287 G HA2 0.082 4.043 3.960 0.000 0.000 0.289 287 G HA3 0.082 4.043 3.960 0.000 0.000 0.289 287 G C -1.439 173.416 174.900 -0.075 0.000 1.295 287 G CA -0.269 44.807 45.100 -0.039 0.000 0.869 287 G HN 0.094 nan 8.290 nan 0.000 0.522 288 D N -0.479 119.880 120.400 -0.067 0.000 2.501 288 D HA 0.232 4.872 4.640 0.000 0.000 0.226 288 D C 0.380 176.619 176.300 -0.103 0.000 1.198 288 D CA -0.477 53.462 54.000 -0.101 0.000 0.830 288 D CB -0.096 40.680 40.800 -0.041 0.000 1.014 288 D HN 0.184 nan 8.370 nan 0.000 0.496 289 N N 0.087 118.729 118.700 -0.098 0.000 2.379 289 N HA 0.322 5.062 4.740 0.000 0.000 0.260 289 N C -1.123 174.293 175.510 -0.156 0.000 1.254 289 N CA -0.087 52.953 53.050 -0.018 0.000 0.958 289 N CB 0.373 38.863 38.487 0.004 0.000 1.208 289 N HN 0.056 nan 8.380 nan 0.000 0.532 290 Y N -0.099 120.196 120.300 -0.008 0.000 2.361 290 Y HA 0.215 4.765 4.550 0.000 0.000 0.337 290 Y C -0.131 175.766 175.900 -0.005 0.000 0.965 290 Y CA -0.832 57.263 58.100 -0.008 0.000 1.091 290 Y CB 1.587 40.042 38.460 -0.009 0.000 1.182 290 Y HN 0.336 nan 8.280 nan 0.000 0.450 291 Q N 3.755 123.614 119.800 0.098 0.000 2.301 291 Q HA 0.067 4.407 4.340 0.000 0.000 0.262 291 Q C -0.367 175.680 176.000 0.078 0.000 1.168 291 Q CA 0.084 55.925 55.803 0.064 0.000 0.908 291 Q CB 0.208 28.965 28.738 0.031 0.000 1.348 291 Q HN 0.508 nan 8.270 nan 0.000 0.441 292 K N 2.202 122.642 120.400 0.066 0.000 2.401 292 K HA 0.373 4.693 4.320 0.000 0.000 0.278 292 K C -0.058 176.561 176.600 0.033 0.000 1.018 292 K CA 0.258 56.574 56.287 0.048 0.000 0.981 292 K CB 0.481 33.002 32.500 0.035 0.000 0.933 292 K HN 0.735 nan 8.250 nan 0.000 0.477 293 G N 3.622 112.438 108.800 0.026 0.000 2.437 293 G HA2 0.538 4.498 3.960 0.000 0.000 0.319 293 G HA3 0.538 4.498 3.960 0.000 0.000 0.319 293 G C -0.699 174.209 174.900 0.012 0.000 1.158 293 G CA -0.782 44.329 45.100 0.019 0.000 0.899 293 G HN 0.683 nan 8.290 nan 0.000 0.502 294 I N -0.381 120.195 120.570 0.010 0.000 2.689 294 I HA 0.650 4.820 4.170 0.000 0.000 0.299 294 I C -2.454 173.667 176.117 0.005 0.000 1.059 294 I CA -2.243 59.061 61.300 0.007 0.000 1.055 294 I CB 1.230 39.234 38.000 0.007 0.000 1.243 294 I HN 0.280 nan 8.210 nan 0.000 0.425 295 P HA 0.566 nan 4.420 nan 0.000 0.276 295 P C 0.020 177.322 177.300 0.003 0.000 1.252 295 P CA -0.368 62.733 63.100 0.003 0.000 0.802 295 P CB 2.496 34.197 31.700 0.002 0.000 1.035 296 V N -1.281 118.634 119.914 0.002 0.000 4.671 296 V HA 0.052 4.172 4.120 0.000 0.000 0.141 296 V C -0.916 175.179 176.094 0.002 0.000 1.346 296 V CA 0.806 63.107 62.300 0.002 0.000 0.938 296 V CB -0.983 30.842 31.823 0.003 0.000 1.034 296 V HN 0.660 nan 8.190 nan 0.000 0.635 297 E N 2.016 122.217 120.200 0.001 0.000 2.291 297 E HA -0.157 4.193 4.350 0.000 0.000 0.181 297 E C 0.294 176.895 176.600 0.001 0.000 1.480 297 E CA 1.168 57.569 56.400 0.001 0.000 0.674 297 E CB -1.362 28.339 29.700 0.001 0.000 1.108 297 E HN 1.050 nan 8.360 nan 0.000 0.357 298 T N -1.614 112.940 114.554 0.001 0.000 2.947 298 T HA 0.223 4.573 4.350 0.000 0.000 0.180 298 T C 0.439 175.140 174.700 0.001 0.000 0.750 298 T CA 0.005 62.105 62.100 0.001 0.000 1.687 298 T CB -0.266 68.603 68.868 0.002 0.000 2.488 298 T HN 0.302 nan 8.240 nan 0.000 0.417 299 D N 0.000 120.401 120.400 0.001 0.000 6.856 299 D HA 0.000 4.640 4.640 0.000 0.000 0.175 299 D CA 0.000 54.000 54.000 0.000 0.000 0.868 299 D CB 0.000 40.800 40.800 0.000 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683