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 1v2z_1_A DATA FIRST_RESID 173 DATA SEQUENCE STAFFFRRMS PADKRKLLDE LRSIYRTIVL EYFNTDAKVN ERIDEFVSKA DATA SEQUENCE FFADISVSQV LEIHVELMDT FSKQLKLEGR SEDILLDYRL TLIDVIAHLC DATA SEQUENCE EMYRRS 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 173 S HA 0.000 nan 4.470 nan 0.000 0.327 173 S C 0.000 174.661 174.600 0.101 0.000 1.055 173 S CA 0.000 58.252 58.200 0.087 0.000 1.107 173 S CB 0.000 63.277 63.200 0.128 0.000 0.593 174 T N 2.017 116.604 114.554 0.055 0.000 2.951 174 T HA 0.105 4.455 4.350 -0.001 0.000 0.268 174 T C 2.135 176.732 174.700 -0.170 0.000 1.073 174 T CA 1.101 63.126 62.100 -0.125 0.000 1.134 174 T CB -0.438 68.346 68.868 -0.139 0.000 0.884 174 T HN 0.894 nan 8.240 nan 0.000 0.479 175 A N 1.340 124.192 122.820 0.053 0.000 1.883 175 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 175 A C 2.014 179.616 177.584 0.029 0.000 1.186 175 A CA 1.589 53.590 52.037 -0.058 0.000 0.624 175 A CB -1.281 17.835 19.000 0.193 0.000 0.822 175 A HN 0.509 nan 8.150 nan 0.000 0.444 176 F N -0.652 119.298 119.950 0.001 0.000 2.069 176 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 176 F C 2.004 177.805 175.800 0.001 0.000 1.113 176 F CA 2.325 60.331 58.000 0.010 0.000 1.214 176 F CB -0.450 38.569 39.000 0.032 0.000 0.978 176 F HN 0.314 nan 8.300 nan 0.000 0.474 177 F N -0.049 119.943 119.950 0.069 0.000 2.102 177 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 177 F C 1.915 177.651 175.800 -0.106 0.000 1.105 177 F CA 1.614 59.583 58.000 -0.050 0.000 1.239 177 F CB -0.845 38.072 39.000 -0.139 0.000 0.991 177 F HN -0.046 nan 8.300 nan 0.000 0.474 178 F N 0.803 120.657 119.950 -0.159 0.000 2.171 178 F HA -0.094 4.433 4.527 -0.001 0.000 0.300 178 F C 2.701 178.211 175.800 -0.483 0.000 1.090 178 F CA 1.507 59.255 58.000 -0.420 0.000 1.293 178 F CB -1.367 37.401 39.000 -0.387 0.000 1.013 178 F HN -0.041 nan 8.300 nan 0.000 0.486 179 R N 0.172 120.548 120.500 -0.206 0.000 2.073 179 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 179 R C 2.491 178.596 176.300 -0.325 0.000 1.134 179 R CA 1.136 57.075 56.100 -0.268 0.000 0.952 179 R CB -0.045 30.093 30.300 -0.270 0.000 0.850 179 R HN 0.019 nan 8.270 nan 0.000 0.433 180 R N -0.201 120.063 120.500 -0.393 0.000 2.091 180 R HA -0.103 4.237 4.340 -0.001 0.000 0.238 180 R C 1.961 178.066 176.300 -0.324 0.000 1.136 180 R CA 1.307 57.193 56.100 -0.356 0.000 0.959 180 R CB -0.195 29.915 30.300 -0.317 0.000 0.856 180 R HN 0.342 nan 8.270 nan 0.000 0.437 181 M N 0.651 119.994 119.600 -0.428 0.000 2.509 181 M HA 0.035 4.514 4.480 -0.001 0.000 0.250 181 M C 0.726 176.831 176.300 -0.326 0.000 1.132 181 M CA 0.147 55.210 55.300 -0.395 0.000 1.080 181 M CB -0.399 31.861 32.600 -0.566 0.000 1.408 181 M HN -0.093 nan 8.290 nan 0.000 0.484 182 S N 3.014 118.502 115.700 -0.354 0.000 2.537 182 S HA 0.280 4.749 4.470 -0.001 0.000 0.286 182 S C -2.184 172.284 174.600 -0.221 0.000 1.299 182 S CA -1.093 56.900 58.200 -0.346 0.000 1.067 182 S CB -0.224 62.774 63.200 -0.337 0.000 0.864 182 S HN 0.175 nan 8.310 nan 0.000 0.494 183 P HA 0.272 nan 4.420 nan 0.000 0.272 183 P C 0.772 178.012 177.300 -0.100 0.000 1.223 183 P CA -0.444 62.588 63.100 -0.112 0.000 0.784 183 P CB 0.705 32.359 31.700 -0.076 0.000 0.923 184 A N 1.454 124.227 122.820 -0.078 0.000 1.902 184 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 184 A C 1.067 178.617 177.584 -0.057 0.000 1.181 184 A CA 1.406 53.403 52.037 -0.067 0.000 0.623 184 A CB -0.805 18.163 19.000 -0.054 0.000 0.818 184 A HN 0.575 nan 8.150 nan 0.000 0.443 185 D N -0.147 120.224 120.400 -0.048 0.000 2.428 185 D HA 0.297 4.936 4.640 -0.001 0.000 0.221 185 D C 0.215 176.491 176.300 -0.040 0.000 1.123 185 D CA -0.093 53.883 54.000 -0.039 0.000 0.869 185 D CB 0.607 41.389 40.800 -0.029 0.000 1.032 185 D HN 0.243 nan 8.370 nan 0.000 0.506 186 K N 2.689 123.063 120.400 -0.043 0.000 2.437 186 K HA 0.162 4.481 4.320 -0.001 0.000 0.198 186 K C 1.674 178.257 176.600 -0.029 0.000 1.024 186 K CA -0.261 56.000 56.287 -0.044 0.000 1.148 186 K CB 0.869 33.335 32.500 -0.057 0.000 0.860 186 K HN 0.223 nan 8.250 nan 0.000 0.515 187 R N 1.242 121.728 120.500 -0.023 0.000 2.091 187 R HA -0.119 4.220 4.340 -0.001 0.000 0.238 187 R C 1.802 178.095 176.300 -0.012 0.000 1.136 187 R CA 1.473 57.562 56.100 -0.018 0.000 0.959 187 R CB -0.028 30.262 30.300 -0.017 0.000 0.856 187 R HN 0.128 nan 8.270 nan 0.000 0.437 188 K N 0.493 120.888 120.400 -0.009 0.000 2.057 188 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 188 K C 2.161 178.761 176.600 -0.000 0.000 1.049 188 K CA 1.100 57.385 56.287 -0.003 0.000 0.931 188 K CB -0.128 32.372 32.500 -0.000 0.000 0.714 188 K HN 0.125 nan 8.250 nan 0.000 0.440 189 L N 0.874 122.097 121.223 0.001 0.000 2.046 189 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 189 L C 2.290 179.152 176.870 -0.012 0.000 1.077 189 L CA 1.054 55.895 54.840 0.003 0.000 0.747 189 L CB -0.338 41.727 42.059 0.010 0.000 0.896 189 L HN 0.177 nan 8.230 nan 0.000 0.432 190 L N -0.653 120.562 121.223 -0.014 0.000 2.083 190 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 190 L C 2.227 179.101 176.870 0.008 0.000 1.083 190 L CA 1.033 55.869 54.840 -0.008 0.000 0.752 190 L CB -0.616 41.436 42.059 -0.011 0.000 0.899 190 L HN 0.286 nan 8.230 nan 0.000 0.433 191 D N 0.099 120.502 120.400 0.004 0.000 2.104 191 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 191 D C 2.129 178.442 176.300 0.022 0.000 0.994 191 D CA 1.256 55.261 54.000 0.009 0.000 0.830 191 D CB -0.061 40.740 40.800 0.001 0.000 0.959 191 D HN 0.387 nan 8.370 nan 0.000 0.452 192 E N 0.054 120.263 120.200 0.015 0.000 2.077 192 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 192 E C 2.378 179.008 176.600 0.050 0.000 0.989 192 E CA 0.451 56.863 56.400 0.020 0.000 0.800 192 E CB -0.085 29.613 29.700 -0.003 0.000 0.746 192 E HN 0.259 nan 8.360 nan 0.000 0.452 193 L N 0.458 121.703 121.223 0.036 0.000 2.093 193 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 193 L C 2.590 179.640 176.870 0.300 0.000 1.085 193 L CA 1.001 55.893 54.840 0.086 0.000 0.755 193 L CB -0.257 41.759 42.059 -0.070 0.000 0.904 193 L HN 0.041 nan 8.230 nan 0.000 0.435 194 R N -0.613 119.992 120.500 0.176 0.000 2.073 194 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 194 R C 2.516 178.910 176.300 0.156 0.000 1.134 194 R CA 1.696 57.887 56.100 0.153 0.000 0.952 194 R CB -0.359 29.972 30.300 0.053 0.000 0.850 194 R HN 0.276 nan 8.270 nan 0.000 0.433 195 S N 0.940 116.708 115.700 0.113 0.000 2.359 195 S HA -0.120 4.349 4.470 -0.001 0.000 0.224 195 S C 1.983 176.661 174.600 0.130 0.000 1.035 195 S CA 1.203 59.458 58.200 0.090 0.000 1.018 195 S CB -0.195 63.039 63.200 0.058 0.000 0.876 195 S HN 0.228 nan 8.310 nan 0.000 0.448 196 I N -0.234 120.448 120.570 0.186 0.000 2.226 196 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 196 I C 2.225 178.477 176.117 0.224 0.000 1.100 196 I CA 1.406 62.836 61.300 0.216 0.000 1.374 196 I CB -0.373 37.800 38.000 0.288 0.000 1.057 196 I HN 0.256 nan 8.210 nan 0.000 0.413 197 Y N 1.593 122.001 120.300 0.179 0.000 2.242 197 Y HA -0.249 4.302 4.550 0.002 0.000 0.291 197 Y C 2.799 178.704 175.900 0.008 0.000 1.137 197 Y CA 1.545 59.640 58.100 -0.008 0.000 1.181 197 Y CB -0.203 38.215 38.460 -0.069 0.000 0.989 197 Y HN -0.015 nan 8.280 nan 0.000 0.527 198 R N -0.183 120.427 120.500 0.183 0.000 2.096 198 R HA -0.210 4.129 4.340 -0.001 0.000 0.240 198 R C 2.231 178.603 176.300 0.119 0.000 1.139 198 R CA 2.435 58.631 56.100 0.160 0.000 0.952 198 R CB -0.705 29.649 30.300 0.090 0.000 0.854 198 R HN 0.510 nan 8.270 nan 0.000 0.436 199 T N -1.244 113.346 114.554 0.060 0.000 2.821 199 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 199 T C 2.037 176.715 174.700 -0.036 0.000 1.046 199 T CA 1.344 63.460 62.100 0.026 0.000 1.139 199 T CB -0.360 68.526 68.868 0.030 0.000 0.871 199 T HN 0.265 nan 8.240 nan 0.000 0.454 200 I N 1.033 121.535 120.570 -0.115 0.000 2.163 200 I HA -0.147 4.023 4.170 -0.001 0.000 0.243 200 I C 2.748 178.750 176.117 -0.192 0.000 1.085 200 I CA 1.048 62.230 61.300 -0.196 0.000 1.347 200 I CB -0.512 37.232 38.000 -0.427 0.000 1.044 200 I HN 0.135 nan 8.210 nan 0.000 0.408 201 V N 1.055 120.794 119.914 -0.291 0.000 2.295 201 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 201 V C 2.400 178.352 176.094 -0.237 0.000 1.049 201 V CA 1.764 63.857 62.300 -0.344 0.000 1.024 201 V CB -0.530 31.058 31.823 -0.393 0.000 0.648 201 V HN 0.369 nan 8.190 nan 0.000 0.447 202 L N -0.452 120.677 121.223 -0.158 0.000 2.131 202 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 202 L C 2.392 179.254 176.870 -0.014 0.000 1.092 202 L CA 1.639 56.416 54.840 -0.105 0.000 0.759 202 L CB -0.447 41.596 42.059 -0.026 0.000 0.903 202 L HN 0.408 nan 8.230 nan 0.000 0.435 203 E N -1.788 118.409 120.200 -0.005 0.000 2.447 203 E HA -0.031 4.318 4.350 -0.001 0.000 0.195 203 E C -0.039 176.563 176.600 0.003 0.000 1.028 203 E CA -0.241 56.159 56.400 -0.000 0.000 0.876 203 E CB 0.333 30.019 29.700 -0.023 0.000 0.885 203 E HN 0.270 nan 8.360 nan 0.000 0.500 204 Y N 0.236 120.473 120.300 -0.107 0.000 2.411 204 Y HA -0.036 4.515 4.550 0.001 0.000 0.333 204 Y C 0.356 176.159 175.900 -0.162 0.000 1.186 204 Y CA 0.789 58.739 58.100 -0.250 0.000 1.381 204 Y CB 0.164 38.367 38.460 -0.427 0.000 1.273 204 Y HN 0.071 nan 8.280 nan 0.000 0.546 205 F N -0.162 119.676 119.950 -0.187 0.000 2.571 205 F HA -0.393 4.130 4.527 -0.007 0.000 0.515 205 F C 0.465 176.206 175.800 -0.098 0.000 0.532 205 F CA 0.799 58.737 58.000 -0.103 0.000 1.158 205 F CB -1.315 37.691 39.000 0.011 0.000 1.848 205 F HN 0.466 nan 8.300 nan 0.000 0.266 206 N N 1.509 120.242 118.700 0.055 0.000 2.430 206 N HA 0.333 5.072 4.740 -0.001 0.000 0.265 206 N C 0.002 175.491 175.510 -0.034 0.000 1.100 206 N CA 0.447 53.509 53.050 0.021 0.000 0.961 206 N CB 0.782 39.283 38.487 0.023 0.000 1.075 206 N HN 0.127 nan 8.380 nan 0.000 0.478 207 T N 1.064 115.605 114.554 -0.021 0.000 2.813 207 T HA 0.293 4.642 4.350 -0.001 0.000 0.297 207 T C 1.139 175.823 174.700 -0.027 0.000 1.036 207 T CA 0.270 62.350 62.100 -0.032 0.000 1.044 207 T CB 0.698 69.553 68.868 -0.021 0.000 0.993 207 T HN 0.678 nan 8.240 nan 0.000 0.535 208 D N -1.402 118.980 120.400 -0.029 0.000 2.705 208 D HA -0.115 4.524 4.640 -0.001 0.000 0.187 208 D C 0.389 176.674 176.300 -0.026 0.000 1.015 208 D CA 1.104 55.090 54.000 -0.023 0.000 1.030 208 D CB -1.785 39.006 40.800 -0.015 0.000 1.100 208 D HN 1.252 nan 8.370 nan 0.000 0.439 209 A N -0.686 122.114 122.820 -0.034 0.000 2.310 209 A HA 0.677 4.996 4.320 -0.001 0.000 0.299 209 A C 0.412 177.965 177.584 -0.052 0.000 1.147 209 A CA 0.569 52.584 52.037 -0.037 0.000 0.818 209 A CB 1.062 20.040 19.000 -0.036 0.000 1.096 209 A HN 0.610 nan 8.150 nan 0.000 0.495 210 K N 2.816 123.190 120.400 -0.043 0.000 2.265 210 K HA 0.321 4.640 4.320 -0.001 0.000 0.242 210 K C 0.478 177.045 176.600 -0.056 0.000 1.137 210 K CA -0.186 56.071 56.287 -0.050 0.000 1.082 210 K CB 0.364 32.843 32.500 -0.035 0.000 1.731 210 K HN 0.455 nan 8.250 nan 0.000 0.392 211 V N 3.423 123.287 119.914 -0.082 0.000 2.913 211 V HA -0.179 3.940 4.120 -0.001 0.000 0.260 211 V C 1.823 177.869 176.094 -0.080 0.000 1.098 211 V CA 1.755 64.007 62.300 -0.081 0.000 1.121 211 V CB -0.587 31.166 31.823 -0.116 0.000 0.714 211 V HN 0.836 nan 8.190 nan 0.000 0.487 212 N N 0.094 118.741 118.700 -0.089 0.000 2.120 212 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 212 N C 1.794 177.265 175.510 -0.064 0.000 1.024 212 N CA 1.930 54.925 53.050 -0.091 0.000 0.852 212 N CB -0.038 38.405 38.487 -0.073 0.000 1.003 212 N HN 0.664 nan 8.380 nan 0.000 0.424 213 E N -0.127 120.049 120.200 -0.041 0.000 2.072 213 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 213 E C 2.137 178.733 176.600 -0.006 0.000 0.985 213 E CA 0.679 57.067 56.400 -0.020 0.000 0.801 213 E CB 0.157 29.849 29.700 -0.015 0.000 0.750 213 E HN 0.268 nan 8.360 nan 0.000 0.452 214 R N 0.274 120.769 120.500 -0.009 0.000 2.090 214 R HA -0.028 4.312 4.340 -0.001 0.000 0.228 214 R C 2.293 178.617 176.300 0.040 0.000 1.110 214 R CA 0.712 56.821 56.100 0.015 0.000 0.973 214 R CB -0.435 29.864 30.300 -0.002 0.000 0.869 214 R HN 0.285 nan 8.270 nan 0.000 0.440 215 I N 1.081 121.646 120.570 -0.009 0.000 2.252 215 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 215 I C 1.592 177.743 176.117 0.056 0.000 1.102 215 I CA 1.278 62.575 61.300 -0.006 0.000 1.385 215 I CB -0.279 37.645 38.000 -0.127 0.000 1.064 215 I HN 0.013 nan 8.210 nan 0.000 0.414 216 D N 0.812 121.216 120.400 0.008 0.000 2.117 216 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 216 D C 2.094 178.436 176.300 0.070 0.000 0.987 216 D CA 1.236 55.256 54.000 0.034 0.000 0.829 216 D CB -0.189 40.617 40.800 0.008 0.000 0.961 216 D HN 0.375 nan 8.370 nan 0.000 0.460 217 E N -0.563 119.680 120.200 0.071 0.000 2.077 217 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 217 E C 1.860 178.524 176.600 0.107 0.000 0.989 217 E CA 0.519 56.960 56.400 0.068 0.000 0.800 217 E CB -0.170 29.564 29.700 0.058 0.000 0.746 217 E HN 0.251 nan 8.360 nan 0.000 0.452 218 F N 0.711 120.686 119.950 0.041 0.000 2.113 218 F HA -0.199 4.328 4.527 -0.001 0.000 0.297 218 F C 2.071 177.932 175.800 0.101 0.000 1.103 218 F CA 1.032 59.083 58.000 0.084 0.000 1.248 218 F CB -0.231 38.842 39.000 0.121 0.000 0.999 218 F HN -0.193 nan 8.300 nan 0.000 0.475 219 V N -0.471 119.630 119.914 0.312 0.000 2.295 219 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 219 V C 2.517 178.669 176.094 0.096 0.000 1.049 219 V CA 2.112 64.549 62.300 0.227 0.000 1.024 219 V CB -0.996 30.960 31.823 0.221 0.000 0.648 219 V HN 0.362 nan 8.190 nan 0.000 0.447 220 S N -0.750 114.989 115.700 0.065 0.000 2.359 220 S HA -0.292 4.178 4.470 -0.001 0.000 0.224 220 S C 2.053 176.684 174.600 0.052 0.000 1.035 220 S CA 2.090 60.326 58.200 0.061 0.000 1.018 220 S CB -0.310 62.908 63.200 0.029 0.000 0.876 220 S HN 0.567 nan 8.310 nan 0.000 0.448 221 K N 0.856 121.231 120.400 -0.042 0.000 2.097 221 K HA 0.042 4.361 4.320 -0.001 0.000 0.205 221 K C 2.184 178.738 176.600 -0.077 0.000 1.050 221 K CA 0.926 57.169 56.287 -0.073 0.000 0.938 221 K CB -0.261 32.155 32.500 -0.140 0.000 0.718 221 K HN 0.303 nan 8.250 nan 0.000 0.442 222 A N 0.492 123.199 122.820 -0.190 0.000 1.933 222 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 222 A C 1.947 179.561 177.584 0.050 0.000 1.175 222 A CA 1.169 53.123 52.037 -0.139 0.000 0.628 222 A CB -0.697 18.204 19.000 -0.165 0.000 0.814 222 A HN 0.461 nan 8.150 nan 0.000 0.444 223 F N -0.565 119.349 119.950 -0.060 0.000 2.113 223 F HA -0.102 4.425 4.527 -0.001 0.000 0.297 223 F C 1.915 177.664 175.800 -0.084 0.000 1.103 223 F CA 1.672 59.638 58.000 -0.057 0.000 1.248 223 F CB -0.536 38.405 39.000 -0.098 0.000 0.999 223 F HN 0.304 nan 8.300 nan 0.000 0.475 224 F N 1.059 120.801 119.950 -0.346 0.000 2.095 224 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 224 F C 2.179 177.675 175.800 -0.508 0.000 1.104 224 F CA 1.856 59.323 58.000 -0.889 0.000 1.232 224 F CB -0.864 37.684 39.000 -0.753 0.000 0.987 224 F HN -0.037 nan 8.300 nan 0.000 0.475 225 A N -0.378 122.238 122.820 -0.339 0.000 2.167 225 A HA -0.027 4.292 4.320 -0.001 0.000 0.214 225 A C 0.860 178.283 177.584 -0.269 0.000 1.151 225 A CA 0.933 52.775 52.037 -0.326 0.000 0.735 225 A CB -0.895 18.037 19.000 -0.114 0.000 0.802 225 A HN 0.579 nan 8.150 nan 0.000 0.467 226 D N -0.723 119.547 120.400 -0.217 0.000 2.686 226 D HA -0.174 4.465 4.640 -0.001 0.000 0.235 226 D C 0.094 176.362 176.300 -0.054 0.000 1.160 226 D CA 1.048 54.982 54.000 -0.109 0.000 0.645 226 D CB -1.942 38.764 40.800 -0.157 0.000 1.039 226 D HN 0.766 nan 8.370 nan 0.000 0.423 227 I N -2.460 118.097 120.570 -0.022 0.000 2.764 227 I HA 0.434 4.603 4.170 -0.001 0.000 0.294 227 I C 0.953 177.089 176.117 0.033 0.000 1.045 227 I CA -0.561 60.734 61.300 -0.008 0.000 1.340 227 I CB 1.297 39.290 38.000 -0.013 0.000 1.436 227 I HN 0.165 nan 8.210 nan 0.000 0.567 228 S N 3.105 118.814 115.700 0.014 0.000 2.632 228 S HA 0.267 4.736 4.470 -0.001 0.000 0.267 228 S C 1.002 175.629 174.600 0.044 0.000 1.276 228 S CA -0.743 57.465 58.200 0.014 0.000 0.998 228 S CB 1.674 64.870 63.200 -0.007 0.000 0.953 228 S HN 0.563 nan 8.310 nan 0.000 0.547 229 V N 1.622 121.558 119.914 0.037 0.000 2.407 229 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 229 V C 2.907 179.023 176.094 0.037 0.000 1.055 229 V CA 2.211 64.544 62.300 0.054 0.000 1.049 229 V CB -1.385 30.460 31.823 0.036 0.000 0.662 229 V HN 1.041 nan 8.190 nan 0.000 0.455 230 S N -0.537 115.173 115.700 0.017 0.000 2.370 230 S HA -0.315 4.155 4.470 -0.001 0.000 0.226 230 S C 2.055 176.663 174.600 0.012 0.000 1.033 230 S CA 2.110 60.316 58.200 0.009 0.000 1.011 230 S CB -0.243 62.957 63.200 0.000 0.000 0.852 230 S HN 0.727 nan 8.310 nan 0.000 0.457 231 Q N -0.125 119.686 119.800 0.019 0.000 2.167 231 Q HA -0.046 4.293 4.340 -0.001 0.000 0.202 231 Q C 2.275 178.299 176.000 0.040 0.000 0.970 231 Q CA 1.537 57.352 55.803 0.020 0.000 0.855 231 Q CB -0.201 28.547 28.738 0.016 0.000 0.911 231 Q HN 0.483 nan 8.270 nan 0.000 0.438 232 V N 0.951 120.910 119.914 0.076 0.000 2.307 232 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 232 V C 2.135 178.214 176.094 -0.025 0.000 1.045 232 V CA 1.452 63.815 62.300 0.105 0.000 1.024 232 V CB -0.519 31.417 31.823 0.188 0.000 0.651 232 V HN 0.322 nan 8.190 nan 0.000 0.449 233 L N 0.388 121.605 121.223 -0.009 0.000 2.083 233 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 233 L C 2.395 179.262 176.870 -0.006 0.000 1.083 233 L CA 2.211 57.039 54.840 -0.020 0.000 0.752 233 L CB -0.723 41.331 42.059 -0.009 0.000 0.899 233 L HN 0.445 nan 8.230 nan 0.000 0.433 234 E N -0.343 119.850 120.200 -0.013 0.000 2.077 234 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 234 E C 2.245 178.814 176.600 -0.052 0.000 0.989 234 E CA 1.739 58.127 56.400 -0.019 0.000 0.800 234 E CB -0.212 29.480 29.700 -0.014 0.000 0.746 234 E HN 0.653 nan 8.360 nan 0.000 0.452 235 I N 0.125 120.643 120.570 -0.087 0.000 2.226 235 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 235 I C 2.525 178.469 176.117 -0.289 0.000 1.100 235 I CA 1.606 62.810 61.300 -0.159 0.000 1.374 235 I CB -0.371 37.550 38.000 -0.132 0.000 1.057 235 I HN 0.269 nan 8.210 nan 0.000 0.413 236 H N 0.507 119.282 119.070 -0.492 0.000 2.319 236 H HA -0.155 4.400 4.556 -0.002 0.000 0.299 236 H C 2.149 177.411 175.328 -0.109 0.000 1.092 236 H CA 2.213 58.017 56.048 -0.405 0.000 1.302 236 H CB -0.095 29.491 29.762 -0.293 0.000 1.373 236 H HN 0.045 nan 8.280 nan 0.000 0.497 237 V N 0.850 120.762 119.914 -0.004 0.000 2.343 237 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 237 V C 2.225 178.274 176.094 -0.074 0.000 1.051 237 V CA 2.190 64.485 62.300 -0.008 0.000 1.036 237 V CB -0.536 31.315 31.823 0.047 0.000 0.654 237 V HN 0.510 nan 8.190 nan 0.000 0.451 238 E N -0.152 119.995 120.200 -0.087 0.000 2.070 238 E HA -0.226 4.123 4.350 -0.001 0.000 0.197 238 E C 2.238 178.747 176.600 -0.151 0.000 1.004 238 E CA 1.316 57.657 56.400 -0.099 0.000 0.805 238 E CB -0.164 29.481 29.700 -0.091 0.000 0.744 238 E HN 0.309 nan 8.360 nan 0.000 0.451 239 L N 0.283 121.394 121.223 -0.187 0.000 2.056 239 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 239 L C 2.301 179.036 176.870 -0.224 0.000 1.078 239 L CA 1.321 55.997 54.840 -0.273 0.000 0.749 239 L CB -0.801 41.179 42.059 -0.132 0.000 0.901 239 L HN 0.319 nan 8.230 nan 0.000 0.433 240 M N -0.461 119.061 119.600 -0.129 0.000 2.108 240 M HA -0.206 4.274 4.480 -0.001 0.000 0.261 240 M C 1.877 178.187 176.300 0.017 0.000 1.066 240 M CA 1.444 56.741 55.300 -0.006 0.000 1.107 240 M CB -1.276 31.284 32.600 -0.067 0.000 1.356 240 M HN 0.184 nan 8.290 nan 0.000 0.406 241 D N -0.130 120.245 120.400 -0.042 0.000 2.117 241 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 241 D C 1.996 178.262 176.300 -0.056 0.000 0.987 241 D CA 1.547 55.528 54.000 -0.031 0.000 0.829 241 D CB -0.362 40.413 40.800 -0.041 0.000 0.961 241 D HN 0.306 nan 8.370 nan 0.000 0.460 242 T N 0.605 115.070 114.554 -0.149 0.000 2.708 242 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 242 T C 1.748 176.344 174.700 -0.172 0.000 1.037 242 T CA 0.779 62.749 62.100 -0.217 0.000 1.146 242 T CB -0.396 68.248 68.868 -0.373 0.000 0.865 242 T HN 0.042 nan 8.240 nan 0.000 0.435 243 F N 1.384 121.307 119.950 -0.045 0.000 2.171 243 F HA -0.060 4.469 4.527 0.003 0.000 0.300 243 F C 2.914 178.706 175.800 -0.013 0.000 1.090 243 F CA 0.613 58.591 58.000 -0.037 0.000 1.293 243 F CB -1.124 37.836 39.000 -0.066 0.000 1.013 243 F HN 0.091 nan 8.300 nan 0.000 0.486 244 S N -0.349 115.451 115.700 0.166 0.000 2.370 244 S HA -0.249 4.220 4.470 -0.001 0.000 0.226 244 S C 2.242 176.882 174.600 0.066 0.000 1.033 244 S CA 1.647 59.908 58.200 0.101 0.000 1.011 244 S CB -0.282 62.961 63.200 0.072 0.000 0.852 244 S HN 0.412 nan 8.310 nan 0.000 0.457 245 K N 0.362 120.786 120.400 0.039 0.000 2.057 245 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 245 K C 2.255 178.873 176.600 0.030 0.000 1.050 245 K CA 1.408 57.707 56.287 0.021 0.000 0.935 245 K CB -0.235 32.261 32.500 -0.006 0.000 0.715 245 K HN 0.398 nan 8.250 nan 0.000 0.439 246 Q N 0.278 120.104 119.800 0.042 0.000 2.084 246 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 246 Q C 1.879 177.921 176.000 0.070 0.000 0.978 246 Q CA 1.339 57.175 55.803 0.055 0.000 0.844 246 Q CB 0.058 28.843 28.738 0.078 0.000 0.898 246 Q HN 0.343 nan 8.270 nan 0.000 0.426 247 L N 0.246 121.523 121.223 0.091 0.000 2.591 247 L HA 0.077 4.416 4.340 -0.001 0.000 0.228 247 L C -0.002 176.900 176.870 0.053 0.000 1.133 247 L CA 0.036 54.920 54.840 0.074 0.000 0.880 247 L CB 0.064 42.174 42.059 0.085 0.000 1.033 247 L HN 0.120 nan 8.230 nan 0.000 0.450 248 K N 0.845 121.273 120.400 0.047 0.000 3.077 248 K HA -0.177 4.142 4.320 -0.001 0.000 0.264 248 K C -0.347 176.274 176.600 0.035 0.000 1.008 248 K CA 0.323 56.631 56.287 0.035 0.000 0.740 248 K CB -1.767 30.749 32.500 0.027 0.000 1.273 248 K HN 0.315 nan 8.250 nan 0.000 0.477 249 L N 0.998 122.247 121.223 0.044 0.000 2.410 249 L HA 0.161 4.500 4.340 -0.001 0.000 0.273 249 L C 0.825 177.715 176.870 0.034 0.000 1.152 249 L CA 0.239 55.104 54.840 0.042 0.000 0.855 249 L CB 0.453 42.545 42.059 0.055 0.000 1.129 249 L HN 0.146 nan 8.230 nan 0.000 0.463 250 E N 2.082 122.299 120.200 0.028 0.000 2.210 250 E HA 0.417 4.766 4.350 -0.001 0.000 0.266 250 E C 0.439 177.052 176.600 0.022 0.000 0.883 250 E CA 0.464 56.877 56.400 0.023 0.000 0.761 250 E CB 2.058 31.769 29.700 0.018 0.000 1.156 250 E HN 0.715 nan 8.360 nan 0.000 0.412 251 G N 5.443 114.256 108.800 0.021 0.000 2.602 251 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.310 251 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.310 251 G C 0.975 175.888 174.900 0.022 0.000 1.183 251 G CA 0.524 45.636 45.100 0.019 0.000 0.979 251 G HN 0.598 nan 8.290 nan 0.000 0.545 252 R N 1.458 121.969 120.500 0.018 0.000 2.276 252 R HA 0.082 4.421 4.340 -0.001 0.000 0.203 252 R C 2.993 179.305 176.300 0.020 0.000 1.017 252 R CA 1.434 57.545 56.100 0.018 0.000 1.010 252 R CB -0.312 29.995 30.300 0.012 0.000 0.900 252 R HN 0.657 nan 8.270 nan 0.000 0.469 253 S N -0.040 115.673 115.700 0.022 0.000 2.474 253 S HA -0.091 4.378 4.470 -0.001 0.000 0.235 253 S C 1.437 176.059 174.600 0.037 0.000 0.997 253 S CA 0.747 58.962 58.200 0.025 0.000 0.949 253 S CB 0.063 63.277 63.200 0.024 0.000 0.766 253 S HN 0.240 nan 8.310 nan 0.000 0.517 254 E N 1.460 121.685 120.200 0.042 0.000 2.333 254 E HA -0.081 4.268 4.350 -0.001 0.000 0.198 254 E C 1.090 177.728 176.600 0.064 0.000 1.007 254 E CA 1.018 57.453 56.400 0.058 0.000 0.845 254 E CB -0.148 29.585 29.700 0.055 0.000 0.766 254 E HN 0.531 nan 8.360 nan 0.000 0.507 255 D N 0.064 120.490 120.400 0.044 0.000 2.310 255 D HA -0.117 4.522 4.640 -0.001 0.000 0.212 255 D C 1.530 177.846 176.300 0.027 0.000 0.965 255 D CA 0.606 54.627 54.000 0.035 0.000 0.879 255 D CB -0.081 40.730 40.800 0.017 0.000 0.921 255 D HN 0.294 nan 8.370 nan 0.000 0.510 256 I N 0.167 120.756 120.570 0.031 0.000 2.530 256 I HA -0.242 3.928 4.170 -0.001 0.000 0.257 256 I C 1.626 177.774 176.117 0.052 0.000 1.179 256 I CA 0.507 61.817 61.300 0.018 0.000 1.440 256 I CB 0.026 38.044 38.000 0.031 0.000 1.087 256 I HN 0.000 nan 8.210 nan 0.000 0.440 257 L N -0.398 120.905 121.223 0.133 0.000 2.446 257 L HA 0.025 4.364 4.340 -0.001 0.000 0.219 257 L C 2.121 179.142 176.870 0.251 0.000 1.116 257 L CA 1.173 56.193 54.840 0.301 0.000 0.844 257 L CB -0.631 41.592 42.059 0.273 0.000 0.970 257 L HN 0.193 nan 8.230 nan 0.000 0.457 258 L N -0.565 120.725 121.223 0.112 0.000 2.127 258 L HA -0.248 4.091 4.340 -0.001 0.000 0.211 258 L C 1.805 178.715 176.870 0.067 0.000 1.089 258 L CA 1.024 55.920 54.840 0.094 0.000 0.757 258 L CB -0.348 41.737 42.059 0.044 0.000 0.899 258 L HN 0.225 nan 8.230 nan 0.000 0.434 259 D N -1.193 119.175 120.400 -0.052 0.000 2.350 259 D HA -0.151 4.488 4.640 -0.001 0.000 0.216 259 D C 1.714 178.094 176.300 0.132 0.000 0.968 259 D CA 0.860 54.815 54.000 -0.074 0.000 0.894 259 D CB -0.020 40.535 40.800 -0.409 0.000 0.909 259 D HN 0.368 nan 8.370 nan 0.000 0.520 260 Y N -0.155 120.325 120.300 0.300 0.000 2.632 260 Y HA 0.049 4.596 4.550 -0.005 0.000 0.301 260 Y C 2.220 178.216 175.900 0.160 0.000 1.172 260 Y CA 0.143 58.371 58.100 0.214 0.000 1.328 260 Y CB 0.074 38.657 38.460 0.205 0.000 1.016 260 Y HN -0.135 nan 8.280 nan 0.000 0.529 261 R N 0.071 120.707 120.500 0.228 0.000 2.105 261 R HA -0.174 4.165 4.340 -0.001 0.000 0.239 261 R C 1.934 178.241 176.300 0.012 0.000 1.135 261 R CA 1.341 57.487 56.100 0.076 0.000 0.967 261 R CB -0.359 29.983 30.300 0.070 0.000 0.861 261 R HN 0.404 nan 8.270 nan 0.000 0.442 262 L N -0.349 120.908 121.223 0.057 0.000 2.046 262 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 262 L C 2.274 179.031 176.870 -0.189 0.000 1.077 262 L CA 1.516 56.372 54.840 0.027 0.000 0.747 262 L CB -0.785 41.394 42.059 0.200 0.000 0.896 262 L HN 0.256 nan 8.230 nan 0.000 0.432 263 T N 0.449 114.715 114.554 -0.480 0.000 2.720 263 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 263 T C 1.829 176.341 174.700 -0.314 0.000 1.037 263 T CA 1.603 63.201 62.100 -0.835 0.000 1.144 263 T CB -0.342 68.082 68.868 -0.740 0.000 0.864 263 T HN 0.140 nan 8.240 nan 0.000 0.444 264 L N 0.821 121.952 121.223 -0.154 0.000 2.056 264 L HA 0.080 4.420 4.340 -0.001 0.000 0.207 264 L C 2.142 178.968 176.870 -0.072 0.000 1.078 264 L CA 1.418 56.177 54.840 -0.135 0.000 0.749 264 L CB -0.637 41.147 42.059 -0.460 0.000 0.901 264 L HN 0.263 nan 8.230 nan 0.000 0.433 265 I N -0.371 120.162 120.570 -0.061 0.000 2.179 265 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 265 I C 2.324 178.472 176.117 0.051 0.000 1.088 265 I CA 1.585 62.885 61.300 -0.001 0.000 1.357 265 I CB -0.579 37.428 38.000 0.012 0.000 1.051 265 I HN 0.362 nan 8.210 nan 0.000 0.409 266 D N 0.886 121.318 120.400 0.054 0.000 2.106 266 D HA -0.162 4.478 4.640 -0.001 0.000 0.191 266 D C 2.230 178.670 176.300 0.234 0.000 0.997 266 D CA 1.572 55.673 54.000 0.169 0.000 0.834 266 D CB -0.029 40.852 40.800 0.135 0.000 0.956 266 D HN 0.118 nan 8.370 nan 0.000 0.448 267 V N 0.979 120.950 119.914 0.095 0.000 2.295 267 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 267 V C 2.721 178.938 176.094 0.206 0.000 1.049 267 V CA 1.356 63.732 62.300 0.126 0.000 1.024 267 V CB -0.373 31.469 31.823 0.031 0.000 0.648 267 V HN 0.246 nan 8.190 nan 0.000 0.447 268 I N 0.414 121.072 120.570 0.148 0.000 2.315 268 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 268 I C 2.660 178.864 176.117 0.145 0.000 1.117 268 I CA 1.306 62.696 61.300 0.150 0.000 1.404 268 I CB -0.610 37.442 38.000 0.088 0.000 1.071 268 I HN 0.277 nan 8.210 nan 0.000 0.419 269 A N 0.427 123.317 122.820 0.117 0.000 1.883 269 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 269 A C 2.075 179.672 177.584 0.022 0.000 1.186 269 A CA 1.912 53.981 52.037 0.054 0.000 0.624 269 A CB -1.019 17.989 19.000 0.013 0.000 0.822 269 A HN 0.419 nan 8.150 nan 0.000 0.444 270 H N -1.446 117.679 119.070 0.092 0.000 2.389 270 H HA -0.033 4.523 4.556 0.000 0.000 0.299 270 H C 1.871 177.262 175.328 0.105 0.000 1.081 270 H CA 1.463 57.564 56.048 0.088 0.000 1.345 270 H CB -0.106 29.708 29.762 0.087 0.000 1.393 270 H HN 0.393 nan 8.280 nan 0.000 0.520 271 L N -0.099 121.284 121.223 0.268 0.000 2.017 271 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 271 L C 2.484 179.535 176.870 0.303 0.000 1.073 271 L CA 1.417 56.424 54.840 0.277 0.000 0.745 271 L CB -0.988 41.283 42.059 0.353 0.000 0.894 271 L HN 0.431 nan 8.230 nan 0.000 0.432 272 C N -0.230 119.215 119.300 0.242 0.000 2.413 272 C HA -0.155 4.304 4.460 -0.001 0.000 0.276 272 C C 2.746 177.836 174.990 0.166 0.000 1.248 272 C CA 1.018 60.165 59.018 0.215 0.000 1.742 272 C CB -0.882 26.928 27.740 0.117 0.000 2.017 272 C HN 0.586 nan 8.230 nan 0.000 0.481 273 E N 0.054 120.299 120.200 0.076 0.000 2.204 273 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 273 E C 1.902 178.504 176.600 0.004 0.000 0.989 273 E CA 1.128 57.541 56.400 0.021 0.000 0.824 273 E CB -0.517 29.151 29.700 -0.052 0.000 0.756 273 E HN 0.741 nan 8.360 nan 0.000 0.477 274 M N -0.524 119.061 119.600 -0.025 0.000 2.117 274 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 274 M C 1.641 177.788 176.300 -0.254 0.000 1.065 274 M CA 1.483 56.646 55.300 -0.228 0.000 1.114 274 M CB -0.432 31.938 32.600 -0.384 0.000 1.361 274 M HN 0.016 nan 8.290 nan 0.000 0.408 275 Y N -0.654 119.656 120.300 0.017 0.000 2.314 275 Y HA -0.049 4.500 4.550 -0.001 0.000 0.293 275 Y C 2.634 178.588 175.900 0.090 0.000 1.129 275 Y CA 1.665 59.852 58.100 0.145 0.000 1.201 275 Y CB -0.440 38.140 38.460 0.200 0.000 0.999 275 Y HN 0.281 nan 8.280 nan 0.000 0.541 276 R N 0.228 120.841 120.500 0.188 0.000 2.119 276 R HA 0.009 4.348 4.340 -0.001 0.000 0.222 276 R C 1.543 177.884 176.300 0.069 0.000 1.088 276 R CA 0.792 56.962 56.100 0.116 0.000 0.984 276 R CB 0.096 30.445 30.300 0.081 0.000 0.884 276 R HN 0.131 nan 8.270 nan 0.000 0.447 277 R N 0.220 120.740 120.500 0.033 0.000 2.427 277 R HA 0.129 4.469 4.340 -0.001 0.000 0.262 277 R C -0.415 175.887 176.300 0.003 0.000 0.943 277 R CA 0.237 56.342 56.100 0.009 0.000 1.081 277 R CB 0.940 31.233 30.300 -0.013 0.000 1.166 277 R HN 0.200 nan 8.270 nan 0.000 0.534 278 S N 0.000 115.715 115.700 0.024 0.000 2.498 278 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 278 S CA 0.000 58.224 58.200 0.040 0.000 1.107 278 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517