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 3kqg_1_A DATA FIRST_RESID 159 DATA SEQUENCE SDLEKASALN TKIRALQGSL ENMSKLLKRQ NDILQVVSQG WKYFKGNFYY DATA SEQUENCE FSLIPKTWYS AEQFcVSRNS HLTSVTSESE QEFLYKTAGG LIYWIGLTKA DATA SEQUENCE GMEGDWSWVD DTPFNKVQSA RFWIPGEPNN AGNNEHcGNI KAPSLQAWND DATA SEQUENCE APcDKTFLFI cKRPYVPSE 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 159 S HA 0.000 nan 4.470 nan 0.000 0.327 159 S C 0.000 174.600 174.600 -0.001 0.000 1.055 159 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 159 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 160 D N 2.683 123.083 120.400 -0.001 0.000 2.218 160 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 160 D C 1.737 178.037 176.300 -0.001 0.000 0.976 160 D CA 0.940 54.939 54.000 -0.001 0.000 0.853 160 D CB 0.124 40.924 40.800 -0.001 0.000 0.939 160 D HN 0.430 nan 8.370 nan 0.000 0.481 161 L N 1.218 122.440 121.223 -0.001 0.000 2.095 161 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 161 L C 1.952 178.822 176.870 -0.001 0.000 1.080 161 L CA 1.574 56.414 54.840 -0.001 0.000 0.759 161 L CB -0.265 41.794 42.059 -0.001 0.000 0.914 161 L HN -0.131 nan 8.230 nan 0.000 0.439 162 E N -0.679 119.521 120.200 -0.001 0.000 2.106 162 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 162 E C 2.047 178.647 176.600 -0.001 0.000 0.984 162 E CA 0.997 57.396 56.400 -0.001 0.000 0.806 162 E CB -0.017 29.682 29.700 -0.001 0.000 0.750 162 E HN 0.447 nan 8.360 nan 0.000 0.458 163 K N 0.554 120.954 120.400 -0.001 0.000 2.097 163 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 163 K C 2.143 178.742 176.600 -0.001 0.000 1.049 163 K CA 1.069 57.356 56.287 -0.001 0.000 0.933 163 K CB -0.076 32.423 32.500 -0.001 0.000 0.717 163 K HN 0.048 nan 8.250 nan 0.000 0.442 164 A N 1.036 123.855 122.820 -0.001 0.000 1.873 164 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 164 A C 2.238 179.822 177.584 -0.001 0.000 1.186 164 A CA 1.652 53.689 52.037 -0.001 0.000 0.616 164 A CB -0.524 18.475 19.000 -0.001 0.000 0.823 164 A HN 0.149 nan 8.150 nan 0.000 0.442 165 S N 0.075 115.774 115.700 -0.001 0.000 2.351 165 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 165 S C 2.381 176.980 174.600 -0.001 0.000 1.035 165 S CA 1.446 59.645 58.200 -0.001 0.000 1.031 165 S CB -0.694 62.506 63.200 -0.001 0.000 0.928 165 S HN 0.823 nan 8.310 nan 0.000 0.433 166 A N 1.791 124.610 122.820 -0.001 0.000 1.849 166 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 166 A C 2.175 179.759 177.584 -0.001 0.000 1.202 166 A CA 1.978 54.015 52.037 -0.001 0.000 0.629 166 A CB -1.172 17.828 19.000 -0.001 0.000 0.834 166 A HN 0.424 nan 8.150 nan 0.000 0.447 167 L N 0.639 121.861 121.223 -0.001 0.000 2.021 167 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 167 L C 2.003 178.872 176.870 -0.001 0.000 1.074 167 L CA 2.664 57.504 54.840 -0.001 0.000 0.760 167 L CB -0.909 41.150 42.059 -0.001 0.000 0.889 167 L HN 0.537 nan 8.230 nan 0.000 0.433 168 N N -1.376 117.323 118.700 -0.001 0.000 2.058 168 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 168 N C 1.681 177.191 175.510 -0.001 0.000 1.037 168 N CA 1.986 55.035 53.050 -0.001 0.000 0.848 168 N CB -0.165 38.321 38.487 -0.001 0.000 1.021 168 N HN 0.664 nan 8.380 nan 0.000 0.422 169 T N -0.433 114.121 114.554 -0.001 0.000 2.759 169 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 169 T C 1.685 176.384 174.700 -0.001 0.000 1.042 169 T CA 1.084 63.184 62.100 -0.001 0.000 1.140 169 T CB -0.171 68.696 68.868 -0.001 0.000 0.864 169 T HN 0.145 nan 8.240 nan 0.000 0.455 170 K N 0.447 120.846 120.400 -0.001 0.000 2.103 170 K HA 0.200 4.519 4.320 -0.000 0.000 0.204 170 K C 2.327 178.926 176.600 -0.001 0.000 1.052 170 K CA 1.199 57.485 56.287 -0.001 0.000 0.945 170 K CB -0.259 32.240 32.500 -0.001 0.000 0.722 170 K HN 0.378 nan 8.250 nan 0.000 0.443 171 I N 0.735 121.305 120.570 -0.001 0.000 2.252 171 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 171 I C 2.309 178.425 176.117 -0.002 0.000 1.102 171 I CA 1.138 62.438 61.300 -0.001 0.000 1.385 171 I CB -0.121 37.878 38.000 -0.001 0.000 1.064 171 I HN 0.130 nan 8.210 nan 0.000 0.414 172 R N 0.592 121.091 120.500 -0.002 0.000 2.105 172 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 172 R C 2.421 178.720 176.300 -0.002 0.000 1.135 172 R CA 1.535 57.634 56.100 -0.002 0.000 0.967 172 R CB -0.430 29.869 30.300 -0.002 0.000 0.861 172 R HN 0.376 nan 8.270 nan 0.000 0.442 173 A N 1.142 123.961 122.820 -0.002 0.000 1.858 173 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 173 A C 2.160 179.743 177.584 -0.002 0.000 1.190 173 A CA 1.129 53.165 52.037 -0.002 0.000 0.617 173 A CB -0.625 18.374 19.000 -0.001 0.000 0.827 173 A HN 0.189 nan 8.150 nan 0.000 0.443 174 L N -0.716 120.506 121.223 -0.002 0.000 2.043 174 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 174 L C 2.962 179.831 176.870 -0.002 0.000 1.075 174 L CA 1.800 56.639 54.840 -0.002 0.000 0.752 174 L CB -0.652 41.406 42.059 -0.001 0.000 0.891 174 L HN 0.534 nan 8.230 nan 0.000 0.432 175 Q N -0.510 119.289 119.800 -0.002 0.000 2.050 175 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 175 Q C 2.300 178.298 176.000 -0.002 0.000 0.980 175 Q CA 1.523 57.325 55.803 -0.002 0.000 0.840 175 Q CB -0.431 28.305 28.738 -0.002 0.000 0.898 175 Q HN 0.630 nan 8.270 nan 0.000 0.424 176 G N 0.284 109.083 108.800 -0.002 0.000 2.446 176 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 176 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 176 G C 1.531 176.430 174.900 -0.002 0.000 1.168 176 G CA 1.119 46.218 45.100 -0.002 0.000 0.771 176 G HN 0.257 nan 8.290 nan 0.000 0.551 177 S N 0.326 116.025 115.700 -0.002 0.000 2.356 177 S HA -0.062 4.408 4.470 -0.000 0.000 0.223 177 S C 2.242 176.842 174.600 -0.002 0.000 1.032 177 S CA 0.868 59.067 58.200 -0.002 0.000 1.005 177 S CB -0.291 62.908 63.200 -0.001 0.000 0.867 177 S HN 0.156 nan 8.310 nan 0.000 0.449 178 L N 1.810 123.032 121.223 -0.002 0.000 2.079 178 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 178 L C 2.249 179.118 176.870 -0.002 0.000 1.081 178 L CA 1.680 56.519 54.840 -0.002 0.000 0.752 178 L CB -0.746 41.312 42.059 -0.002 0.000 0.896 178 L HN 0.344 nan 8.230 nan 0.000 0.433 179 E N -1.476 118.723 120.200 -0.002 0.000 2.112 179 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 179 E C 1.853 178.452 176.600 -0.001 0.000 0.979 179 E CA 0.920 57.319 56.400 -0.002 0.000 0.814 179 E CB -0.156 29.543 29.700 -0.002 0.000 0.762 179 E HN 0.467 nan 8.360 nan 0.000 0.460 180 N N 1.062 119.761 118.700 -0.001 0.000 2.120 180 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 180 N C 1.821 177.332 175.510 0.000 0.000 1.024 180 N CA 1.190 54.240 53.050 -0.001 0.000 0.852 180 N CB -0.037 38.449 38.487 -0.001 0.000 1.003 180 N HN 0.031 nan 8.380 nan 0.000 0.424 181 M N -0.341 119.258 119.600 -0.000 0.000 2.117 181 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 181 M C 2.234 178.534 176.300 0.000 0.000 1.065 181 M CA 1.337 56.637 55.300 -0.000 0.000 1.114 181 M CB -0.533 32.066 32.600 -0.001 0.000 1.361 181 M HN 0.194 nan 8.290 nan 0.000 0.408 182 S N -0.146 115.554 115.700 -0.000 0.000 2.370 182 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 182 S C 1.999 176.601 174.600 0.003 0.000 1.033 182 S CA 1.964 60.165 58.200 0.000 0.000 1.011 182 S CB -0.352 62.848 63.200 -0.001 0.000 0.852 182 S HN 0.573 nan 8.310 nan 0.000 0.457 183 K N 0.325 120.727 120.400 0.004 0.000 2.063 183 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 183 K C 2.042 178.651 176.600 0.014 0.000 1.048 183 K CA 1.595 57.887 56.287 0.008 0.000 0.928 183 K CB -0.266 32.237 32.500 0.005 0.000 0.713 183 K HN 0.413 nan 8.250 nan 0.000 0.442 184 L N 0.725 121.953 121.223 0.009 0.000 2.201 184 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 184 L C 2.233 179.105 176.870 0.003 0.000 1.105 184 L CA 0.642 55.488 54.840 0.009 0.000 0.775 184 L CB -0.290 41.771 42.059 0.004 0.000 0.913 184 L HN 0.211 nan 8.230 nan 0.000 0.440 185 L N -0.367 120.857 121.223 0.001 0.000 2.093 185 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 185 L C 2.580 179.448 176.870 -0.003 0.000 1.085 185 L CA 1.195 56.032 54.840 -0.005 0.000 0.755 185 L CB -0.378 41.678 42.059 -0.005 0.000 0.904 185 L HN 0.208 nan 8.230 nan 0.000 0.435 186 K N -0.125 120.280 120.400 0.008 0.000 2.057 186 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 186 K C 2.248 178.869 176.600 0.035 0.000 1.049 186 K CA 1.192 57.490 56.287 0.018 0.000 0.931 186 K CB -0.136 32.379 32.500 0.025 0.000 0.714 186 K HN 0.190 nan 8.250 nan 0.000 0.440 187 R N 1.089 121.618 120.500 0.048 0.000 2.081 187 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 187 R C 2.158 178.426 176.300 -0.054 0.000 1.131 187 R CA 1.365 57.509 56.100 0.074 0.000 0.960 187 R CB 0.008 30.364 30.300 0.094 0.000 0.856 187 R HN 0.178 nan 8.270 nan 0.000 0.436 188 Q N 0.525 120.293 119.800 -0.054 0.000 2.077 188 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 188 Q C 1.855 177.801 176.000 -0.089 0.000 0.989 188 Q CA 1.901 57.654 55.803 -0.084 0.000 0.853 188 Q CB -0.532 28.178 28.738 -0.048 0.000 0.907 188 Q HN 0.381 nan 8.270 nan 0.000 0.418 189 N N 0.805 119.473 118.700 -0.054 0.000 2.166 189 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 189 N C 1.202 176.670 175.510 -0.068 0.000 1.019 189 N CA 1.305 54.326 53.050 -0.049 0.000 0.856 189 N CB -0.034 38.437 38.487 -0.027 0.000 0.993 189 N HN 0.130 nan 8.380 nan 0.000 0.426 190 D N 0.178 120.540 120.400 -0.065 0.000 2.092 190 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 190 D C 2.001 178.201 176.300 -0.167 0.000 0.994 190 D CA 1.015 54.972 54.000 -0.071 0.000 0.828 190 D CB -0.345 40.481 40.800 0.044 0.000 0.963 190 D HN 0.377 nan 8.370 nan 0.000 0.450 191 I N 0.371 120.771 120.570 -0.282 0.000 2.226 191 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 191 I C 2.381 178.433 176.117 -0.109 0.000 1.100 191 I CA 0.414 61.562 61.300 -0.254 0.000 1.374 191 I CB -0.106 37.542 38.000 -0.586 0.000 1.057 191 I HN -0.005 nan 8.210 nan 0.000 0.413 192 L N 0.504 121.662 121.223 -0.109 0.000 2.046 192 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 192 L C 2.553 179.393 176.870 -0.049 0.000 1.077 192 L CA 1.846 56.653 54.840 -0.054 0.000 0.747 192 L CB -0.734 41.296 42.059 -0.047 0.000 0.896 192 L HN 0.195 nan 8.230 nan 0.000 0.432 193 Q N -0.686 119.065 119.800 -0.083 0.000 2.135 193 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 193 Q C 2.347 178.269 176.000 -0.129 0.000 0.981 193 Q CA 1.872 57.619 55.803 -0.094 0.000 0.856 193 Q CB -0.787 27.886 28.738 -0.108 0.000 0.902 193 Q HN 0.483 nan 8.270 nan 0.000 0.425 194 V N 0.107 119.891 119.914 -0.217 0.000 2.407 194 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 194 V C 2.440 178.512 176.094 -0.036 0.000 1.041 194 V CA 0.967 63.069 62.300 -0.330 0.000 1.040 194 V CB -0.421 30.864 31.823 -0.897 0.000 0.671 194 V HN 0.071 nan 8.190 nan 0.000 0.455 195 V N -0.097 119.859 119.914 0.069 0.000 2.407 195 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 195 V C 2.361 178.537 176.094 0.136 0.000 1.055 195 V CA 2.142 64.551 62.300 0.183 0.000 1.049 195 V CB -0.607 31.319 31.823 0.171 0.000 0.662 195 V HN 0.550 nan 8.190 nan 0.000 0.455 196 S N -0.542 115.199 115.700 0.068 0.000 2.595 196 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 196 S C 1.331 175.978 174.600 0.079 0.000 0.974 196 S CA 0.757 58.992 58.200 0.057 0.000 0.942 196 S CB -0.280 62.932 63.200 0.020 0.000 0.766 196 S HN 0.711 nan 8.310 nan 0.000 0.536 197 Q N -0.505 119.368 119.800 0.121 0.000 2.135 197 Q HA 0.342 4.682 4.340 -0.000 0.000 0.231 197 Q C 0.948 177.151 176.000 0.338 0.000 0.817 197 Q CA 0.051 55.954 55.803 0.166 0.000 1.073 197 Q CB 1.073 29.858 28.738 0.079 0.000 1.176 197 Q HN 0.454 nan 8.270 nan 0.000 0.478 198 G N 0.274 109.260 108.800 0.311 0.000 2.157 198 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 198 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 198 G C -0.466 174.682 174.900 0.413 0.000 0.979 198 G CA -0.276 45.016 45.100 0.319 0.000 0.650 198 G HN 0.262 nan 8.290 nan 0.000 0.529 199 W N 0.461 121.914 121.300 0.255 0.000 2.436 199 W HA 0.765 5.425 4.660 -0.000 0.000 0.347 199 W C 0.702 177.435 176.519 0.356 0.000 1.136 199 W CA -0.755 56.805 57.345 0.357 0.000 1.286 199 W CB 0.889 30.517 29.460 0.280 0.000 1.253 199 W HN 0.017 nan 8.180 nan 0.000 0.617 200 K N 0.683 121.497 120.400 0.690 0.000 2.139 200 K HA 0.498 4.818 4.320 -0.000 0.000 0.243 200 K C -1.642 175.447 176.600 0.814 0.000 0.983 200 K CA -0.968 55.695 56.287 0.628 0.000 0.890 200 K CB 1.643 34.467 32.500 0.540 0.000 1.090 200 K HN 0.412 nan 8.250 nan 0.000 0.445 201 Y N 1.208 121.792 120.300 0.473 0.000 2.421 201 Y HA 0.538 5.088 4.550 -0.000 0.000 0.339 201 Y C -2.001 173.987 175.900 0.147 0.000 0.996 201 Y CA -1.199 57.092 58.100 0.318 0.000 1.046 201 Y CB 1.180 39.750 38.460 0.182 0.000 1.226 201 Y HN 0.528 nan 8.280 nan 0.000 0.445 202 F N 6.503 125.820 119.950 -1.055 0.000 2.839 202 F HA 0.380 4.907 4.527 -0.000 0.000 0.344 202 F C -0.831 174.410 175.800 -0.933 0.000 1.242 202 F CA -1.210 56.148 58.000 -1.069 0.000 1.091 202 F CB 1.083 39.124 39.000 -1.598 0.000 1.374 202 F HN 0.637 nan 8.300 nan 0.000 0.553 203 K N 4.953 124.550 120.400 -1.339 0.000 3.689 203 K HA -0.159 4.161 4.320 -0.000 0.000 0.276 203 K C 0.862 177.141 176.600 -0.536 0.000 0.932 203 K CA 1.007 56.761 56.287 -0.888 0.000 0.758 203 K CB -1.494 30.347 32.500 -1.097 0.000 1.500 203 K HN 1.532 nan 8.250 nan 0.000 0.448 204 G N -0.237 108.332 108.800 -0.384 0.000 2.159 204 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 204 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 204 G C -0.256 174.557 174.900 -0.146 0.000 0.977 204 G CA 0.269 45.323 45.100 -0.076 0.000 0.652 204 G HN 0.499 nan 8.290 nan 0.000 0.531 205 N N -0.604 117.876 118.700 -0.365 0.000 2.235 205 N HA 0.640 5.380 4.740 -0.000 0.000 0.293 205 N C -1.012 174.306 175.510 -0.319 0.000 1.083 205 N CA -0.454 52.407 53.050 -0.315 0.000 0.801 205 N CB 1.337 39.626 38.487 -0.329 0.000 1.559 205 N HN -0.017 nan 8.380 nan 0.000 0.472 206 F N 1.333 121.346 119.950 0.105 0.000 2.379 206 F HA 0.456 4.983 4.527 -0.000 0.000 0.332 206 F C -0.035 175.913 175.800 0.247 0.000 1.096 206 F CA -0.237 57.975 58.000 0.354 0.000 1.105 206 F CB 0.678 39.898 39.000 0.366 0.000 1.189 206 F HN 0.304 nan 8.300 nan 0.000 0.515 207 Y N 0.945 121.721 120.300 0.793 0.000 2.477 207 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 207 Y C -1.238 174.815 175.900 0.255 0.000 0.981 207 Y CA -1.199 57.200 58.100 0.497 0.000 1.033 207 Y CB 1.794 40.545 38.460 0.485 0.000 1.245 207 Y HN 0.469 nan 8.280 nan 0.000 0.455 208 Y N 3.326 123.461 120.300 -0.276 0.000 2.345 208 Y HA 0.517 5.067 4.550 -0.000 0.000 0.331 208 Y C -1.697 173.983 175.900 -0.367 0.000 0.959 208 Y CA -1.877 55.805 58.100 -0.697 0.000 1.204 208 Y CB 0.467 38.054 38.460 -1.455 0.000 1.135 208 Y HN 0.523 nan 8.280 nan 0.000 0.477 209 F N 5.159 124.639 119.950 -0.783 0.000 2.350 209 F HA 0.274 4.801 4.527 -0.000 0.000 0.365 209 F C 0.879 176.139 175.800 -0.900 0.000 1.122 209 F CA -0.640 56.962 58.000 -0.664 0.000 1.139 209 F CB 0.795 39.472 39.000 -0.539 0.000 1.220 209 F HN 0.539 nan 8.300 nan 0.000 0.499 210 S N 3.647 118.894 115.700 -0.756 0.000 2.584 210 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 210 S C 0.600 174.922 174.600 -0.464 0.000 1.346 210 S CA -0.550 57.103 58.200 -0.910 0.000 1.018 210 S CB 0.927 63.118 63.200 -1.683 0.000 0.899 210 S HN 0.705 nan 8.310 nan 0.000 0.542 211 L N 0.865 121.884 121.223 -0.341 0.000 2.638 211 L HA 0.521 4.861 4.340 -0.000 0.000 0.232 211 L C 0.589 177.368 176.870 -0.151 0.000 1.099 211 L CA 0.105 54.837 54.840 -0.179 0.000 0.883 211 L CB 0.073 42.080 42.059 -0.087 0.000 1.136 211 L HN 0.653 nan 8.230 nan 0.000 0.492 212 I N 0.834 121.291 120.570 -0.188 0.000 2.509 212 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 212 I C -2.599 173.490 176.117 -0.046 0.000 1.020 212 I CA -2.262 58.982 61.300 -0.093 0.000 1.088 212 I CB 2.896 40.868 38.000 -0.047 0.000 1.267 212 I HN -0.227 nan 8.210 nan 0.000 0.430 213 P HA 0.421 nan 4.420 nan 0.000 0.282 213 P C -1.669 175.757 177.300 0.211 0.000 1.249 213 P CA -0.474 62.687 63.100 0.102 0.000 0.806 213 P CB 0.881 32.586 31.700 0.009 0.000 0.984 214 K N -0.236 120.382 120.400 0.362 0.000 2.533 214 K HA 0.450 4.770 4.320 -0.000 0.000 0.272 214 K C -0.153 176.688 176.600 0.401 0.000 0.985 214 K CA -0.757 55.699 56.287 0.282 0.000 0.876 214 K CB 1.683 34.272 32.500 0.148 0.000 1.452 214 K HN 0.458 nan 8.250 nan 0.000 0.439 215 T N -2.416 112.296 114.554 0.263 0.000 2.748 215 T HA -0.006 4.344 4.350 -0.000 0.000 0.304 215 T C 1.007 175.731 174.700 0.040 0.000 1.041 215 T CA -0.242 62.037 62.100 0.297 0.000 1.033 215 T CB 0.486 69.476 68.868 0.203 0.000 0.995 215 T HN 0.777 nan 8.240 nan 0.000 0.536 216 W N 0.517 121.514 121.300 -0.505 0.000 2.333 216 W HA -0.165 4.495 4.660 -0.000 0.000 0.316 216 W C 2.257 178.550 176.519 -0.377 0.000 1.215 216 W CA 1.410 58.188 57.345 -0.945 0.000 1.278 216 W CB -0.588 28.195 29.460 -1.128 0.000 1.154 216 W HN 0.861 nan 8.180 nan 0.000 0.486 217 Y N 0.348 120.709 120.300 0.102 0.000 2.224 217 Y HA -0.217 4.333 4.550 -0.000 0.000 0.289 217 Y C 2.640 178.466 175.900 -0.125 0.000 1.146 217 Y CA 2.320 60.463 58.100 0.071 0.000 1.182 217 Y CB -0.982 37.560 38.460 0.137 0.000 0.983 217 Y HN -0.060 nan 8.280 nan 0.000 0.524 218 S N -0.333 115.272 115.700 -0.158 0.000 2.436 218 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 218 S C 2.176 176.545 174.600 -0.385 0.000 1.014 218 S CA 0.787 58.847 58.200 -0.234 0.000 0.950 218 S CB -0.651 62.536 63.200 -0.021 0.000 0.784 218 S HN 0.621 nan 8.310 nan 0.000 0.504 219 A N 1.395 123.896 122.820 -0.532 0.000 1.855 219 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 219 A C 1.957 179.062 177.584 -0.799 0.000 1.191 219 A CA 1.990 53.440 52.037 -0.978 0.000 0.613 219 A CB -1.025 17.436 19.000 -0.899 0.000 0.829 219 A HN 0.609 nan 8.150 nan 0.000 0.442 220 E N 0.219 119.960 120.200 -0.765 0.000 2.085 220 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 220 E C 2.062 178.414 176.600 -0.414 0.000 0.994 220 E CA 2.102 58.142 56.400 -0.600 0.000 0.801 220 E CB -0.439 28.823 29.700 -0.731 0.000 0.743 220 E HN 0.706 nan 8.360 nan 0.000 0.453 221 Q N -1.031 118.480 119.800 -0.482 0.000 2.096 221 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 221 Q C 2.076 177.955 176.000 -0.200 0.000 0.982 221 Q CA 1.678 57.265 55.803 -0.360 0.000 0.850 221 Q CB -0.366 28.122 28.738 -0.416 0.000 0.901 221 Q HN 0.428 nan 8.270 nan 0.000 0.422 222 F N 0.476 120.240 119.950 -0.310 0.000 2.095 222 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 222 F C 2.191 177.923 175.800 -0.113 0.000 1.104 222 F CA 1.309 59.204 58.000 -0.175 0.000 1.232 222 F CB -0.463 38.445 39.000 -0.154 0.000 0.987 222 F HN 0.093 nan 8.300 nan 0.000 0.475 223 c N -0.135 118.431 118.600 -0.057 0.000 2.393 223 c HA -0.201 4.369 4.570 -0.000 0.000 0.276 223 c C 2.830 176.790 174.090 -0.216 0.000 1.215 223 c CA 1.249 57.537 56.329 -0.068 0.000 1.743 223 c CB -1.324 41.181 42.510 -0.007 0.000 2.044 223 c HN 0.447 nan 8.230 nan 0.000 0.464 224 V N 1.867 121.630 119.914 -0.253 0.000 2.380 224 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 224 V C 2.643 178.594 176.094 -0.238 0.000 1.063 224 V CA 2.580 64.717 62.300 -0.272 0.000 1.055 224 V CB -0.990 30.704 31.823 -0.215 0.000 0.657 224 V HN 0.807 nan 8.190 nan 0.000 0.455 225 S N 0.277 115.816 115.700 -0.268 0.000 2.447 225 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 225 S C 1.572 175.996 174.600 -0.294 0.000 1.006 225 S CA 0.744 58.784 58.200 -0.267 0.000 0.957 225 S CB -0.231 62.792 63.200 -0.294 0.000 0.773 225 S HN 0.555 nan 8.310 nan 0.000 0.507 226 R N 1.590 121.888 120.500 -0.337 0.000 2.702 226 R HA 0.281 4.621 4.340 -0.000 0.000 0.314 226 R C 0.150 176.365 176.300 -0.142 0.000 1.152 226 R CA 0.197 56.159 56.100 -0.231 0.000 1.097 226 R CB -1.430 28.765 30.300 -0.177 0.000 1.343 226 R HN 0.547 nan 8.270 nan 0.000 0.575 227 N N 0.931 119.530 118.700 -0.169 0.000 2.727 227 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 227 N C -1.033 174.401 175.510 -0.127 0.000 1.048 227 N CA 0.995 53.954 53.050 -0.151 0.000 0.714 227 N CB -0.683 37.725 38.487 -0.133 0.000 0.959 227 N HN 0.492 nan 8.380 nan 0.000 0.544 228 S N -1.975 113.628 115.700 -0.163 0.000 2.973 228 S HA 0.671 5.141 4.470 -0.000 0.000 0.317 228 S C -0.889 173.488 174.600 -0.371 0.000 1.196 228 S CA -1.021 57.109 58.200 -0.118 0.000 0.894 228 S CB 2.144 65.437 63.200 0.155 0.000 1.292 228 S HN 0.243 nan 8.310 nan 0.000 0.614 229 H N -0.791 118.314 119.070 0.059 0.000 2.985 229 H HA 0.455 5.011 4.556 -0.000 0.000 0.360 229 H C -0.851 174.499 175.328 0.037 0.000 1.221 229 H CA -0.766 55.295 56.048 0.021 0.000 1.121 229 H CB 1.196 30.980 29.762 0.036 0.000 1.854 229 H HN 0.457 nan 8.280 nan 0.000 0.551 230 L N 1.495 122.786 121.223 0.113 0.000 2.578 230 L HA -0.068 4.272 4.340 -0.000 0.000 0.279 230 L C 1.225 178.198 176.870 0.171 0.000 1.227 230 L CA 0.692 55.586 54.840 0.090 0.000 0.900 230 L CB 0.201 42.221 42.059 -0.064 0.000 1.144 230 L HN 0.524 nan 8.230 nan 0.000 0.496 231 T N 2.564 117.210 114.554 0.154 0.000 2.930 231 T HA 0.153 4.503 4.350 -0.000 0.000 0.306 231 T C 0.373 175.093 174.700 0.032 0.000 1.045 231 T CA -0.569 61.596 62.100 0.108 0.000 1.134 231 T CB 0.392 69.356 68.868 0.160 0.000 0.961 231 T HN 0.758 nan 8.240 nan 0.000 0.545 232 S N 2.880 118.453 115.700 -0.211 0.000 2.713 232 S HA 0.689 5.159 4.470 -0.000 0.000 0.283 232 S C -0.595 173.516 174.600 -0.814 0.000 1.161 232 S CA -0.900 56.732 58.200 -0.947 0.000 0.999 232 S CB 1.460 64.081 63.200 -0.966 0.000 1.039 232 S HN 0.529 nan 8.310 nan 0.000 0.548 233 V N 1.829 121.007 119.914 -1.226 0.000 2.376 233 V HA 0.419 4.539 4.120 -0.000 0.000 0.287 233 V C 0.975 176.955 176.094 -0.191 0.000 1.015 233 V CA -0.193 61.905 62.300 -0.336 0.000 0.834 233 V CB 0.729 32.625 31.823 0.122 0.000 1.001 233 V HN 1.185 nan 8.190 nan 0.000 0.428 234 T N -0.579 113.917 114.554 -0.096 0.000 3.001 234 T HA 0.260 4.610 4.350 -0.000 0.000 0.251 234 T C 0.591 175.346 174.700 0.092 0.000 1.040 234 T CA 0.477 62.571 62.100 -0.011 0.000 0.985 234 T CB 0.285 69.126 68.868 -0.044 0.000 1.011 234 T HN 0.813 nan 8.240 nan 0.000 0.509 235 S N -0.701 115.064 115.700 0.109 0.000 2.615 235 S HA 0.436 4.906 4.470 -0.000 0.000 0.269 235 S C 0.262 174.964 174.600 0.170 0.000 1.161 235 S CA -0.882 57.416 58.200 0.163 0.000 0.817 235 S CB 1.554 64.823 63.200 0.115 0.000 1.131 235 S HN 0.017 nan 8.310 nan 0.000 0.467 236 E N 1.148 121.508 120.200 0.267 0.000 2.077 236 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 236 E C 2.185 178.862 176.600 0.127 0.000 0.989 236 E CA 1.747 58.304 56.400 0.261 0.000 0.800 236 E CB -0.250 29.604 29.700 0.258 0.000 0.746 236 E HN 0.778 nan 8.360 nan 0.000 0.452 237 S N 0.961 116.748 115.700 0.144 0.000 2.370 237 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 237 S C 2.029 176.736 174.600 0.179 0.000 1.033 237 S CA 1.563 59.870 58.200 0.177 0.000 1.011 237 S CB -0.284 63.053 63.200 0.228 0.000 0.852 237 S HN 0.287 nan 8.310 nan 0.000 0.457 238 E N 0.893 121.211 120.200 0.197 0.000 2.072 238 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 238 E C 2.315 178.921 176.600 0.010 0.000 0.985 238 E CA 1.168 57.675 56.400 0.177 0.000 0.801 238 E CB -0.261 29.556 29.700 0.195 0.000 0.750 238 E HN 0.614 nan 8.360 nan 0.000 0.452 239 Q N 1.270 121.008 119.800 -0.103 0.000 2.061 239 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 239 Q C 1.906 177.876 176.000 -0.050 0.000 0.984 239 Q CA 2.354 58.038 55.803 -0.199 0.000 0.846 239 Q CB -0.211 28.134 28.738 -0.655 0.000 0.902 239 Q HN 0.409 nan 8.270 nan 0.000 0.421 240 E N -1.168 119.005 120.200 -0.045 0.000 2.077 240 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 240 E C 1.772 178.052 176.600 -0.534 0.000 0.989 240 E CA 1.158 57.428 56.400 -0.217 0.000 0.800 240 E CB -0.409 29.240 29.700 -0.085 0.000 0.746 240 E HN 0.495 nan 8.360 nan 0.000 0.452 241 F N 1.338 120.933 119.950 -0.591 0.000 2.126 241 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 241 F C 1.750 177.196 175.800 -0.589 0.000 1.096 241 F CA 1.383 58.895 58.000 -0.813 0.000 1.255 241 F CB -0.209 37.893 39.000 -1.498 0.000 0.997 241 F HN 0.015 nan 8.300 nan 0.000 0.479 242 L N -0.491 120.351 121.223 -0.635 0.000 2.005 242 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 242 L C 2.664 179.332 176.870 -0.338 0.000 1.072 242 L CA 1.805 56.338 54.840 -0.512 0.000 0.744 242 L CB -1.258 40.699 42.059 -0.170 0.000 0.895 242 L HN 0.429 nan 8.230 nan 0.000 0.433 243 Y N 0.114 120.269 120.300 -0.242 0.000 2.200 243 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 243 Y C 2.320 178.101 175.900 -0.199 0.000 1.137 243 Y CA 0.820 58.824 58.100 -0.160 0.000 1.163 243 Y CB -0.716 37.681 38.460 -0.105 0.000 0.988 243 Y HN -0.084 nan 8.280 nan 0.000 0.518 244 K N 0.035 119.914 120.400 -0.868 0.000 2.097 244 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 244 K C 1.901 178.214 176.600 -0.479 0.000 1.049 244 K CA 1.881 57.783 56.287 -0.640 0.000 0.933 244 K CB -0.285 31.789 32.500 -0.711 0.000 0.717 244 K HN 0.371 nan 8.250 nan 0.000 0.442 245 T N 0.755 114.912 114.554 -0.661 0.000 3.023 245 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 245 T C 1.810 176.125 174.700 -0.642 0.000 1.093 245 T CA 0.832 62.465 62.100 -0.778 0.000 1.129 245 T CB -0.009 68.088 68.868 -1.285 0.000 0.899 245 T HN 0.253 nan 8.240 nan 0.000 0.491 246 A N 1.049 123.659 122.820 -0.351 0.000 2.070 246 A HA 0.308 4.628 4.320 -0.000 0.000 0.220 246 A C 2.196 179.792 177.584 0.020 0.000 1.159 246 A CA 1.276 53.251 52.037 -0.102 0.000 0.656 246 A CB -1.204 17.841 19.000 0.076 0.000 0.800 246 A HN 0.744 nan 8.150 nan 0.000 0.453 247 G N -2.543 106.205 108.800 -0.086 0.000 2.203 247 G HA2 0.087 4.047 3.960 -0.000 0.000 0.263 247 G HA3 0.087 4.047 3.960 -0.000 0.000 0.263 247 G C 1.533 176.437 174.900 0.006 0.000 1.012 247 G CA 1.082 46.147 45.100 -0.059 0.000 0.749 247 G HN 2.144 nan 8.290 nan 0.000 0.512 248 G N -2.011 106.816 108.800 0.044 0.000 2.176 248 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.232 248 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.232 248 G C 0.454 175.378 174.900 0.039 0.000 0.986 248 G CA 0.440 45.563 45.100 0.038 0.000 0.643 248 G HN 1.249 nan 8.290 nan 0.000 0.522 249 L N 0.848 122.123 121.223 0.086 0.000 2.421 249 L HA 0.601 4.941 4.340 -0.000 0.000 0.263 249 L C 0.954 177.827 176.870 0.004 0.000 1.122 249 L CA -0.943 53.902 54.840 0.009 0.000 0.804 249 L CB 1.041 43.071 42.059 -0.048 0.000 1.150 249 L HN 0.022 nan 8.230 nan 0.000 0.457 250 I N 1.229 121.684 120.570 -0.191 0.000 2.342 250 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 250 I C -1.026 174.836 176.117 -0.425 0.000 1.010 250 I CA -0.218 60.924 61.300 -0.263 0.000 1.308 250 I CB 0.572 38.322 38.000 -0.417 0.000 1.400 250 I HN 0.355 nan 8.210 nan 0.000 0.488 251 Y N 3.770 123.954 120.300 -0.194 0.000 2.391 251 Y HA 0.301 4.851 4.550 -0.000 0.000 0.341 251 Y C -0.403 175.480 175.900 -0.029 0.000 0.965 251 Y CA -0.729 57.319 58.100 -0.087 0.000 1.067 251 Y CB 1.418 39.852 38.460 -0.043 0.000 1.199 251 Y HN 0.500 nan 8.280 nan 0.000 0.450 252 W N 5.548 126.997 121.300 0.249 0.000 2.193 252 W HA 0.379 5.039 4.660 -0.000 0.000 0.338 252 W C 0.291 176.939 176.519 0.214 0.000 1.310 252 W CA -0.200 57.303 57.345 0.263 0.000 1.243 252 W CB 0.437 30.083 29.460 0.310 0.000 1.165 252 W HN 0.381 nan 8.180 nan 0.000 0.566 253 I N -0.786 120.102 120.570 0.529 0.000 3.516 253 I HA 0.726 4.896 4.170 -0.000 0.000 0.297 253 I C 1.151 177.548 176.117 0.466 0.000 1.139 253 I CA -1.162 60.353 61.300 0.359 0.000 1.020 253 I CB 0.987 39.122 38.000 0.225 0.000 1.341 253 I HN 0.484 nan 8.210 nan 0.000 0.490 254 G N 1.400 110.495 108.800 0.491 0.000 2.956 254 G HA2 0.212 4.172 3.960 -0.000 0.000 0.207 254 G HA3 0.212 4.172 3.960 -0.000 0.000 0.207 254 G C 0.507 175.809 174.900 0.671 0.000 1.162 254 G CA -0.176 45.296 45.100 0.620 0.000 0.796 254 G HN 0.349 nan 8.290 nan 0.000 0.527 255 L N 1.182 122.638 121.223 0.389 0.000 2.410 255 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 255 L C 0.340 177.347 176.870 0.227 0.000 1.144 255 L CA 0.176 55.009 54.840 -0.011 0.000 0.863 255 L CB 1.232 43.077 42.059 -0.357 0.000 1.140 255 L HN -0.003 nan 8.230 nan 0.000 0.463 256 T N 4.146 118.779 114.554 0.132 0.000 2.993 256 T HA 0.275 4.625 4.350 -0.000 0.000 0.312 256 T C -0.954 173.473 174.700 -0.454 0.000 1.115 256 T CA -0.769 61.188 62.100 -0.240 0.000 1.027 256 T CB 1.366 70.007 68.868 -0.378 0.000 1.116 256 T HN 0.544 nan 8.240 nan 0.000 0.464 257 K N 3.092 122.957 120.400 -0.893 0.000 2.206 257 K HA 0.731 5.051 4.320 -0.000 0.000 0.264 257 K C -0.022 176.127 176.600 -0.752 0.000 0.967 257 K CA -0.795 54.788 56.287 -1.173 0.000 0.844 257 K CB 1.236 32.678 32.500 -1.763 0.000 1.099 257 K HN 0.671 nan 8.250 nan 0.000 0.441 258 A N 3.895 126.358 122.820 -0.595 0.000 2.981 258 A HA 0.367 4.687 4.320 -0.000 0.000 0.280 258 A C 0.752 178.033 177.584 -0.504 0.000 1.797 258 A CA 0.635 52.407 52.037 -0.442 0.000 1.456 258 A CB -1.492 17.326 19.000 -0.303 0.000 1.057 258 A HN 1.082 nan 8.150 nan 0.000 0.602 259 G N 1.350 109.733 108.800 -0.696 0.000 2.633 259 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 259 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 259 G C 0.237 174.665 174.900 -0.787 0.000 1.310 259 G CA 0.132 44.734 45.100 -0.831 0.000 0.914 259 G HN 0.864 nan 8.290 nan 0.000 0.569 260 M N 0.573 119.915 119.600 -0.430 0.000 2.251 260 M HA 0.274 4.754 4.480 -0.000 0.000 0.343 260 M C 1.337 177.517 176.300 -0.200 0.000 1.245 260 M CA 1.623 56.809 55.300 -0.191 0.000 1.061 260 M CB 0.098 32.657 32.600 -0.067 0.000 1.723 260 M HN 0.839 nan 8.290 nan 0.000 0.449 261 E N -0.697 119.408 120.200 -0.158 0.000 3.680 261 E HA -0.193 4.157 4.350 -0.000 0.000 0.309 261 E C 0.533 177.021 176.600 -0.188 0.000 0.793 261 E CA 0.573 56.890 56.400 -0.138 0.000 1.083 261 E CB -1.462 28.181 29.700 -0.095 0.000 1.548 261 E HN 0.996 nan 8.360 nan 0.000 0.456 262 G N 0.696 109.325 108.800 -0.285 0.000 2.594 262 G HA2 0.180 4.140 3.960 -0.000 0.000 0.243 262 G HA3 0.180 4.140 3.960 -0.000 0.000 0.243 262 G C 0.011 174.698 174.900 -0.356 0.000 1.229 262 G CA -0.267 44.644 45.100 -0.314 0.000 0.843 262 G HN -0.008 nan 8.290 nan 0.000 0.578 263 D N -0.541 119.689 120.400 -0.284 0.000 2.358 263 D HA 0.131 4.771 4.640 -0.000 0.000 0.244 263 D C -0.362 175.674 176.300 -0.439 0.000 1.163 263 D CA 0.407 54.254 54.000 -0.254 0.000 0.945 263 D CB 0.982 41.715 40.800 -0.113 0.000 1.152 263 D HN 0.327 nan 8.370 nan 0.000 0.451 264 W N 0.596 121.636 121.300 -0.433 0.000 2.316 264 W HA 0.261 4.921 4.660 -0.000 0.000 0.321 264 W C 0.686 176.655 176.519 -0.916 0.000 1.203 264 W CA -0.146 56.763 57.345 -0.727 0.000 1.214 264 W CB 0.936 29.814 29.460 -0.970 0.000 1.169 264 W HN 0.190 nan 8.180 nan 0.000 0.561 265 S N 1.386 116.830 115.700 -0.427 0.000 2.638 265 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 265 S C -1.627 172.861 174.600 -0.187 0.000 1.157 265 S CA -1.211 56.836 58.200 -0.256 0.000 0.826 265 S CB 1.048 64.210 63.200 -0.064 0.000 1.139 265 S HN 0.439 nan 8.310 nan 0.000 0.474 266 W N 0.676 122.109 121.300 0.220 0.000 2.390 266 W HA 0.564 5.224 4.660 0.000 0.000 0.312 266 W C 1.306 177.911 176.519 0.143 0.000 1.123 266 W CA -0.786 56.682 57.345 0.205 0.000 1.202 266 W CB 1.666 31.247 29.460 0.201 0.000 1.251 266 W HN 0.588 nan 8.180 nan 0.000 0.511 267 V N 3.000 123.181 119.914 0.445 0.000 2.913 267 V HA -0.234 3.886 4.120 -0.000 0.000 0.260 267 V C 1.425 177.535 176.094 0.027 0.000 1.098 267 V CA 2.376 64.845 62.300 0.282 0.000 1.121 267 V CB -0.457 31.586 31.823 0.367 0.000 0.714 267 V HN 0.697 nan 8.190 nan 0.000 0.487 268 D N -2.262 118.149 120.400 0.018 0.000 2.325 268 D HA 0.034 4.674 4.640 -0.000 0.000 0.225 268 D C 0.707 176.959 176.300 -0.081 0.000 1.096 268 D CA 0.460 54.298 54.000 -0.269 0.000 0.844 268 D CB -0.044 40.671 40.800 -0.141 0.000 0.925 268 D HN 0.431 nan 8.370 nan 0.000 0.513 269 D N -1.093 119.351 120.400 0.073 0.000 2.911 269 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 269 D C -0.493 175.906 176.300 0.165 0.000 1.041 269 D CA 1.062 55.130 54.000 0.113 0.000 1.013 269 D CB -2.064 38.761 40.800 0.042 0.000 1.093 269 D HN 0.284 nan 8.370 nan 0.000 0.431 270 T N 2.424 117.084 114.554 0.176 0.000 2.905 270 T HA 0.221 4.571 4.350 -0.000 0.000 0.299 270 T C -2.238 172.694 174.700 0.387 0.000 1.024 270 T CA -0.348 61.850 62.100 0.164 0.000 1.151 270 T CB 0.944 69.767 68.868 -0.076 0.000 0.987 270 T HN -0.033 nan 8.240 nan 0.000 0.535 271 P HA 0.141 nan 4.420 nan 0.000 0.268 271 P C -0.642 176.969 177.300 0.519 0.000 1.204 271 P CA -0.380 62.926 63.100 0.344 0.000 0.768 271 P CB 0.241 32.071 31.700 0.216 0.000 0.842 272 F N 3.610 123.779 119.950 0.366 0.000 2.413 272 F HA 0.242 4.769 4.527 0.000 0.000 0.359 272 F C 0.672 176.655 175.800 0.304 0.000 1.122 272 F CA -0.562 57.656 58.000 0.362 0.000 1.160 272 F CB 0.147 39.221 39.000 0.124 0.000 1.146 272 F HN 0.159 nan 8.300 nan 0.000 0.514 273 N N 6.061 124.706 118.700 -0.093 0.000 2.448 273 N HA 0.034 4.774 4.740 -0.000 0.000 0.250 273 N C 1.027 176.456 175.510 -0.135 0.000 1.136 273 N CA 0.245 53.272 53.050 -0.038 0.000 0.953 273 N CB 0.571 39.070 38.487 0.021 0.000 1.251 273 N HN 0.764 nan 8.380 nan 0.000 0.502 274 K N 2.016 122.482 120.400 0.110 0.000 2.103 274 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 274 K C 1.252 177.928 176.600 0.126 0.000 1.048 274 K CA 1.144 57.576 56.287 0.242 0.000 0.930 274 K CB 0.260 32.934 32.500 0.290 0.000 0.716 274 K HN 0.327 nan 8.250 nan 0.000 0.444 275 V N 0.990 120.940 119.914 0.060 0.000 2.221 275 V HA -0.278 3.842 4.120 -0.000 0.000 0.242 275 V C 2.504 178.566 176.094 -0.054 0.000 1.041 275 V CA 2.032 64.342 62.300 0.016 0.000 0.995 275 V CB -0.671 31.158 31.823 0.010 0.000 0.635 275 V HN 0.472 nan 8.190 nan 0.000 0.448 276 Q N 0.163 119.911 119.800 -0.087 0.000 2.077 276 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 276 Q C 2.332 178.110 176.000 -0.369 0.000 0.989 276 Q CA 2.549 58.226 55.803 -0.209 0.000 0.853 276 Q CB -0.269 28.413 28.738 -0.093 0.000 0.907 276 Q HN 0.627 nan 8.270 nan 0.000 0.418 277 S N 0.587 116.186 115.700 -0.168 0.000 2.402 277 S HA -0.217 4.253 4.470 -0.000 0.000 0.233 277 S C 1.959 176.549 174.600 -0.016 0.000 1.030 277 S CA 0.933 59.103 58.200 -0.049 0.000 1.003 277 S CB -0.495 62.754 63.200 0.081 0.000 0.813 277 S HN 0.602 nan 8.310 nan 0.000 0.477 278 A N 2.436 125.283 122.820 0.044 0.000 1.971 278 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 278 A C 2.011 179.577 177.584 -0.029 0.000 1.182 278 A CA 1.934 54.031 52.037 0.100 0.000 0.649 278 A CB -0.610 18.400 19.000 0.017 0.000 0.818 278 A HN 0.723 nan 8.150 nan 0.000 0.458 279 R N -2.507 117.801 120.500 -0.321 0.000 2.356 279 R HA 0.252 4.592 4.340 -0.000 0.000 0.234 279 R C 0.285 176.308 176.300 -0.463 0.000 0.929 279 R CA 0.246 56.121 56.100 -0.376 0.000 1.084 279 R CB -0.147 29.894 30.300 -0.432 0.000 1.105 279 R HN 0.364 nan 8.270 nan 0.000 0.515 280 F N -0.550 119.081 119.950 -0.531 0.000 2.720 280 F HA 0.348 4.875 4.527 -0.000 0.000 0.301 280 F C 0.230 175.360 175.800 -1.117 0.000 1.103 280 F CA -1.666 55.673 58.000 -1.102 0.000 1.291 280 F CB -0.111 37.686 39.000 -2.005 0.000 1.086 280 F HN -0.052 nan 8.300 nan 0.000 0.592 281 W N 1.344 122.447 121.300 -0.329 0.000 2.202 281 W HA 0.396 5.056 4.660 -0.000 0.000 0.332 281 W C 0.443 176.917 176.519 -0.074 0.000 1.263 281 W CA -0.582 56.725 57.345 -0.063 0.000 1.223 281 W CB 0.283 29.758 29.460 0.025 0.000 1.128 281 W HN -0.287 nan 8.180 nan 0.000 0.573 282 I N 4.734 125.459 120.570 0.258 0.000 2.815 282 I HA -0.056 4.114 4.170 -0.000 0.000 0.291 282 I C -1.681 174.514 176.117 0.129 0.000 1.209 282 I CA -1.518 59.862 61.300 0.134 0.000 1.431 282 I CB 0.080 38.156 38.000 0.127 0.000 1.351 282 I HN 0.002 nan 8.210 nan 0.000 0.585 283 P HA 0.017 nan 4.420 nan 0.000 0.260 283 P C 0.663 177.983 177.300 0.033 0.000 1.185 283 P CA 0.804 63.925 63.100 0.036 0.000 0.763 283 P CB 0.436 32.143 31.700 0.012 0.000 0.776 284 G N 2.037 110.845 108.800 0.014 0.000 2.238 284 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 284 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 284 G C 0.043 174.924 174.900 -0.030 0.000 0.996 284 G CA -0.422 44.674 45.100 -0.006 0.000 0.632 284 G HN 0.492 nan 8.290 nan 0.000 0.503 285 E N 1.440 121.636 120.200 -0.008 0.000 2.283 285 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 285 E C -2.608 173.697 176.600 -0.492 0.000 1.045 285 E CA -2.015 54.329 56.400 -0.094 0.000 0.884 285 E CB 0.942 30.762 29.700 0.200 0.000 1.106 285 E HN 0.175 nan 8.360 nan 0.000 0.408 286 P HA 0.091 nan 4.420 nan 0.000 0.276 286 P C 0.293 177.467 177.300 -0.211 0.000 1.230 286 P CA -0.120 62.600 63.100 -0.633 0.000 0.776 286 P CB 0.444 31.690 31.700 -0.756 0.000 0.888 287 N N 1.965 120.630 118.700 -0.058 0.000 2.197 287 N HA -0.026 4.714 4.740 -0.000 0.000 0.201 287 N C 0.172 175.696 175.510 0.023 0.000 1.148 287 N CA -0.026 53.016 53.050 -0.014 0.000 0.883 287 N CB -0.850 37.639 38.487 0.003 0.000 1.012 287 N HN 0.174 nan 8.380 nan 0.000 0.507 288 N N 0.634 119.372 118.700 0.063 0.000 2.705 288 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 288 N C -0.718 174.812 175.510 0.033 0.000 1.008 288 N CA 0.736 53.826 53.050 0.066 0.000 0.742 288 N CB -1.480 37.044 38.487 0.062 0.000 0.906 288 N HN 0.594 nan 8.380 nan 0.000 0.541 289 A N 0.506 123.350 122.820 0.040 0.000 2.496 289 A HA 0.490 4.810 4.320 -0.000 0.000 0.278 289 A C 1.707 179.299 177.584 0.014 0.000 1.137 289 A CA 0.791 52.846 52.037 0.029 0.000 0.805 289 A CB -0.639 18.386 19.000 0.041 0.000 1.077 289 A HN 1.565 nan 8.150 nan 0.000 0.513 290 G N 2.373 111.174 108.800 0.003 0.000 2.141 290 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 290 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 290 G C 0.367 175.251 174.900 -0.028 0.000 0.984 290 G CA 0.267 45.361 45.100 -0.009 0.000 0.660 290 G HN 1.369 nan 8.290 nan 0.000 0.525 291 N N -0.940 117.745 118.700 -0.024 0.000 2.708 291 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 291 N C 0.927 176.362 175.510 -0.125 0.000 1.097 291 N CA 1.154 54.187 53.050 -0.027 0.000 0.710 291 N CB -0.401 38.084 38.487 -0.003 0.000 1.032 291 N HN 0.582 nan 8.380 nan 0.000 0.551 292 N N 0.536 119.117 118.700 -0.198 0.000 2.317 292 N HA 0.045 4.785 4.740 -0.000 0.000 0.199 292 N C -0.746 174.472 175.510 -0.486 0.000 1.145 292 N CA 0.336 53.197 53.050 -0.316 0.000 0.882 292 N CB 0.589 39.002 38.487 -0.122 0.000 1.113 292 N HN 0.291 nan 8.380 nan 0.000 0.486 293 E N 0.961 120.997 120.200 -0.273 0.000 1.893 293 E HA 0.068 4.418 4.350 -0.000 0.000 0.269 293 E C -0.480 176.125 176.600 0.007 0.000 1.129 293 E CA -0.117 56.257 56.400 -0.044 0.000 0.904 293 E CB 0.149 29.933 29.700 0.140 0.000 1.077 293 E HN 0.335 nan 8.360 nan 0.000 0.407 294 H N 0.661 119.722 119.070 -0.016 0.000 2.505 294 H HA 0.240 4.796 4.556 -0.000 0.000 0.286 294 H C -0.232 174.921 175.328 -0.290 0.000 1.072 294 H CA -0.533 55.363 56.048 -0.253 0.000 1.141 294 H CB 0.135 29.705 29.762 -0.320 0.000 1.550 294 H HN 0.336 nan 8.280 nan 0.000 0.547 295 c N -0.598 118.100 118.600 0.162 0.000 3.090 295 c HA 0.770 5.340 4.570 -0.000 0.000 0.305 295 c C 0.853 175.276 174.090 0.555 0.000 1.292 295 c CA -0.952 55.421 56.329 0.073 0.000 1.482 295 c CB 1.934 44.114 42.510 -0.550 0.000 1.897 295 c HN 0.582 nan 8.230 nan 0.000 0.469 296 G N 1.594 110.686 108.800 0.487 0.000 2.482 296 G HA2 0.714 4.674 3.960 -0.000 0.000 0.317 296 G HA3 0.714 4.674 3.960 -0.000 0.000 0.317 296 G C -1.315 173.844 174.900 0.432 0.000 1.241 296 G CA -0.333 44.952 45.100 0.309 0.000 0.967 296 G HN 0.925 nan 8.290 nan 0.000 0.482 297 N N 0.034 118.850 118.700 0.193 0.000 2.357 297 N HA 0.441 5.181 4.740 -0.000 0.000 0.284 297 N C -1.084 174.437 175.510 0.019 0.000 1.236 297 N CA -0.988 52.109 53.050 0.079 0.000 0.774 297 N CB 1.525 39.815 38.487 -0.329 0.000 1.534 297 N HN 0.367 nan 8.380 nan 0.000 0.478 298 I N 0.906 121.514 120.570 0.063 0.000 2.416 298 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 298 I C 1.093 177.232 176.117 0.036 0.000 1.051 298 I CA -0.033 61.346 61.300 0.132 0.000 1.375 298 I CB 1.060 39.162 38.000 0.170 0.000 1.407 298 I HN 0.802 nan 8.210 nan 0.000 0.516 299 K N 5.343 125.765 120.400 0.037 0.000 2.524 299 K HA 0.339 4.659 4.320 -0.000 0.000 0.210 299 K C 0.426 177.024 176.600 -0.003 0.000 1.340 299 K CA -0.026 56.244 56.287 -0.029 0.000 0.880 299 K CB 0.559 33.029 32.500 -0.049 0.000 1.616 299 K HN 0.600 nan 8.250 nan 0.000 0.457 300 A N 2.421 125.238 122.820 -0.005 0.000 2.354 300 A HA 0.403 4.723 4.320 -0.000 0.000 0.269 300 A C -2.427 175.112 177.584 -0.075 0.000 1.109 300 A CA -1.377 50.636 52.037 -0.039 0.000 0.800 300 A CB 0.281 19.247 19.000 -0.057 0.000 1.045 300 A HN 0.195 nan 8.150 nan 0.000 0.489 301 P HA 0.158 nan 4.420 nan 0.000 0.231 301 P C -0.419 176.662 177.300 -0.365 0.000 1.756 301 P CA 0.535 63.622 63.100 -0.022 0.000 0.990 301 P CB -0.080 31.650 31.700 0.049 0.000 1.973 302 S N -0.110 115.041 115.700 -0.915 0.000 2.636 302 S HA 0.305 4.775 4.470 -0.000 0.000 0.268 302 S C 0.581 174.427 174.600 -1.258 0.000 1.159 302 S CA -0.748 56.770 58.200 -1.136 0.000 0.815 302 S CB 0.329 63.265 63.200 -0.439 0.000 1.130 302 S HN 0.011 nan 8.310 nan 0.000 0.471 303 L N 0.993 121.791 121.223 -0.708 0.000 2.131 303 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 303 L C 1.076 177.838 176.870 -0.180 0.000 1.092 303 L CA 1.081 55.778 54.840 -0.237 0.000 0.759 303 L CB -0.276 41.798 42.059 0.024 0.000 0.903 303 L HN 0.666 nan 8.230 nan 0.000 0.435 304 Q N -0.061 119.615 119.800 -0.206 0.000 2.678 304 Q HA 0.210 4.550 4.340 -0.000 0.000 0.222 304 Q C 0.614 176.512 176.000 -0.171 0.000 1.281 304 Q CA 0.141 55.846 55.803 -0.164 0.000 0.994 304 Q CB 0.889 29.568 28.738 -0.097 0.000 1.452 304 Q HN 0.308 nan 8.270 nan 0.000 0.570 305 A N 1.773 124.465 122.820 -0.213 0.000 2.192 305 A HA 0.114 4.434 4.320 -0.000 0.000 0.208 305 A C -0.153 177.500 177.584 0.116 0.000 1.220 305 A CA -0.285 51.704 52.037 -0.079 0.000 0.900 305 A CB 0.466 19.432 19.000 -0.057 0.000 0.937 305 A HN 0.498 nan 8.150 nan 0.000 0.487 306 W N 0.975 122.227 121.300 -0.080 0.000 2.238 306 W HA 0.538 5.198 4.660 -0.000 0.000 0.321 306 W C 0.081 176.651 176.519 0.084 0.000 1.293 306 W CA -0.912 56.340 57.345 -0.155 0.000 1.204 306 W CB -0.225 28.829 29.460 -0.677 0.000 1.167 306 W HN 0.308 nan 8.180 nan 0.000 0.553 307 N N 2.241 121.124 118.700 0.305 0.000 2.238 307 N HA 0.197 4.937 4.740 -0.000 0.000 0.302 307 N C -1.406 174.323 175.510 0.365 0.000 1.072 307 N CA -0.536 52.709 53.050 0.325 0.000 0.792 307 N CB 1.280 39.852 38.487 0.142 0.000 1.425 307 N HN 0.304 nan 8.380 nan 0.000 0.478 308 D N 1.602 122.260 120.400 0.430 0.000 2.210 308 D HA 0.610 5.250 4.640 -0.000 0.000 0.249 308 D C -0.909 175.592 176.300 0.335 0.000 1.078 308 D CA -0.611 53.647 54.000 0.430 0.000 0.875 308 D CB 1.435 42.530 40.800 0.491 0.000 1.175 308 D HN 0.547 nan 8.370 nan 0.000 0.440 309 A N 2.488 125.552 122.820 0.406 0.000 2.566 309 A HA 0.686 5.006 4.320 -0.000 0.000 0.292 309 A C -2.944 174.892 177.584 0.420 0.000 1.112 309 A CA -1.725 50.538 52.037 0.378 0.000 0.707 309 A CB 1.413 20.641 19.000 0.381 0.000 1.302 309 A HN 0.419 nan 8.150 nan 0.000 0.409 310 P HA 0.203 nan 4.420 nan 0.000 0.268 310 P C 0.482 178.005 177.300 0.372 0.000 1.204 310 P CA -0.174 63.057 63.100 0.217 0.000 0.768 310 P CB 0.428 32.214 31.700 0.142 0.000 0.842 311 c N 1.426 120.129 118.600 0.171 0.000 2.437 311 c HA -0.085 4.485 4.570 -0.000 0.000 0.283 311 c C 1.806 176.019 174.090 0.204 0.000 1.424 311 c CA 1.034 57.411 56.329 0.079 0.000 1.782 311 c CB -1.431 41.027 42.510 -0.088 0.000 1.833 311 c HN 0.647 nan 8.230 nan 0.000 0.532 312 D N -0.430 120.100 120.400 0.215 0.000 2.339 312 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 312 D C 0.535 176.972 176.300 0.229 0.000 1.050 312 D CA 0.323 54.439 54.000 0.192 0.000 0.856 312 D CB -0.262 40.603 40.800 0.108 0.000 0.922 312 D HN 0.194 nan 8.370 nan 0.000 0.518 313 K N 1.274 121.878 120.400 0.340 0.000 2.355 313 K HA 0.130 4.450 4.320 -0.000 0.000 0.270 313 K C 0.411 177.126 176.600 0.192 0.000 1.003 313 K CA 0.118 56.504 56.287 0.166 0.000 0.957 313 K CB 0.856 33.435 32.500 0.132 0.000 0.939 313 K HN 0.244 nan 8.250 nan 0.000 0.482 314 T N 0.502 114.949 114.554 -0.178 0.000 2.743 314 T HA 0.626 4.976 4.350 -0.000 0.000 0.292 314 T C -0.250 174.161 174.700 -0.481 0.000 0.972 314 T CA -0.645 61.410 62.100 -0.076 0.000 0.967 314 T CB -0.065 68.783 68.868 -0.032 0.000 0.926 314 T HN 0.221 nan 8.240 nan 0.000 0.459 315 F N 1.105 121.080 119.950 0.042 0.000 2.640 315 F HA 0.601 5.128 4.527 -0.000 0.000 0.324 315 F C 0.226 176.009 175.800 -0.029 0.000 1.077 315 F CA -1.697 56.162 58.000 -0.234 0.000 0.965 315 F CB 1.375 39.931 39.000 -0.741 0.000 1.351 315 F HN 0.439 nan 8.300 nan 0.000 0.487 316 L N 1.437 122.657 121.223 -0.006 0.000 2.476 316 L HA 0.278 4.618 4.340 -0.000 0.000 0.264 316 L C -0.635 176.312 176.870 0.128 0.000 1.224 316 L CA -0.021 54.722 54.840 -0.162 0.000 0.821 316 L CB 0.117 41.798 42.059 -0.631 0.000 1.101 316 L HN 0.564 nan 8.230 nan 0.000 0.488 317 F N -0.843 119.247 119.950 0.233 0.000 2.643 317 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 317 F C -0.934 174.965 175.800 0.164 0.000 1.096 317 F CA -1.276 56.905 58.000 0.302 0.000 0.953 317 F CB 1.091 40.251 39.000 0.265 0.000 1.345 317 F HN 0.045 nan 8.300 nan 0.000 0.468 318 I N 2.400 123.119 120.570 0.248 0.000 2.382 318 I HA 0.393 4.563 4.170 -0.000 0.000 0.286 318 I C -0.810 175.369 176.117 0.103 0.000 1.002 318 I CA -0.544 60.671 61.300 -0.141 0.000 1.135 318 I CB 1.358 39.063 38.000 -0.492 0.000 1.288 318 I HN 0.687 nan 8.210 nan 0.000 0.448 319 c N 5.276 123.970 118.600 0.156 0.000 2.382 319 c HA 0.538 5.108 4.570 -0.000 0.000 0.363 319 c C 0.298 174.488 174.090 0.167 0.000 1.213 319 c CA -0.515 55.945 56.329 0.217 0.000 2.363 319 c CB 1.038 43.734 42.510 0.310 0.000 2.397 319 c HN 0.688 nan 8.230 nan 0.000 0.573 320 K N 1.751 122.247 120.400 0.160 0.000 2.525 320 K HA 0.594 4.914 4.320 -0.000 0.000 0.254 320 K C -1.343 175.314 176.600 0.095 0.000 0.934 320 K CA -0.367 55.923 56.287 0.004 0.000 0.802 320 K CB 1.564 33.970 32.500 -0.156 0.000 1.295 320 K HN 1.026 nan 8.250 nan 0.000 0.433 321 R N 2.129 122.695 120.500 0.110 0.000 2.626 321 R HA 0.517 4.857 4.340 -0.000 0.000 0.274 321 R C -3.038 173.332 176.300 0.117 0.000 1.031 321 R CA -2.007 54.170 56.100 0.129 0.000 0.898 321 R CB 1.530 31.923 30.300 0.154 0.000 1.222 321 R HN 0.251 nan 8.270 nan 0.000 0.455 322 P HA -0.067 nan 4.420 nan 0.000 0.268 322 P C -1.334 176.066 177.300 0.165 0.000 1.204 322 P CA -0.167 62.963 63.100 0.050 0.000 0.768 322 P CB 0.162 31.873 31.700 0.019 0.000 0.842 323 Y N 4.803 125.063 120.300 -0.066 0.000 2.531 323 Y HA 0.302 4.852 4.550 -0.000 0.000 0.347 323 Y C -0.643 175.285 175.900 0.046 0.000 1.024 323 Y CA -0.965 57.135 58.100 0.000 0.000 1.306 323 Y CB 0.025 38.311 38.460 -0.289 0.000 1.149 323 Y HN 0.118 nan 8.280 nan 0.000 0.527 324 V N 10.267 130.133 119.914 -0.080 0.000 2.334 324 V HA 0.502 4.622 4.120 -0.000 0.000 0.281 324 V C -2.430 173.469 176.094 -0.324 0.000 1.016 324 V CA -2.450 59.676 62.300 -0.290 0.000 0.832 324 V CB 0.699 32.465 31.823 -0.095 0.000 0.999 324 V HN 0.765 nan 8.190 nan 0.000 0.439 325 P HA 0.098 nan 4.420 nan 0.000 0.265 325 P C 0.796 178.073 177.300 -0.039 0.000 1.187 325 P CA 0.360 63.313 63.100 -0.246 0.000 0.766 325 P CB 0.729 32.279 31.700 -0.251 0.000 0.820 326 S N 0.920 116.657 115.700 0.061 0.000 2.561 326 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 326 S C 0.632 175.236 174.600 0.007 0.000 0.977 326 S CA -0.049 58.169 58.200 0.030 0.000 0.926 326 S CB -0.765 62.460 63.200 0.041 0.000 0.769 326 S HN 0.485 nan 8.310 nan 0.000 0.533 327 E N 0.000 120.202 120.200 0.004 0.000 2.725 327 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 327 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 327 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440