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 3lsg_1_A DATA FIRST_RESID 151 DATA SEQUENCE SNAKELIQNI IEESYTDSQF TLSVLSEKLD LSSGYLSIXF KKNFGIPFQD DATA SEQUENCE YLLQKRXEKA KLLLLTTELK NYEIAEQVGF EDVNYFITKF KKYYQITPKQ DATA SEQUENCE YRE 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 151 S HA 0.000 nan 4.470 nan 0.000 0.327 151 S C 0.000 174.579 174.600 -0.035 0.000 1.055 151 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 151 S CB 0.000 63.143 63.200 -0.096 0.000 0.593 152 N N 4.642 123.335 118.700 -0.012 0.000 2.188 152 N HA -0.015 4.722 4.740 -0.005 0.000 0.184 152 N C 1.799 177.321 175.510 0.020 0.000 1.018 152 N CA 1.863 54.916 53.050 0.006 0.000 0.858 152 N CB -0.158 38.336 38.487 0.012 0.000 0.989 152 N HN 0.633 nan 8.380 nan 0.000 0.426 153 A N 0.407 123.239 122.820 0.019 0.000 1.969 153 A HA -0.088 4.229 4.320 -0.005 0.000 0.218 153 A C 2.154 179.774 177.584 0.061 0.000 1.169 153 A CA 1.199 53.263 52.037 0.045 0.000 0.635 153 A CB -0.643 18.386 19.000 0.048 0.000 0.810 153 A HN 0.445 nan 8.150 nan 0.000 0.445 154 K N -0.027 120.375 120.400 0.003 0.000 2.097 154 K HA -0.145 4.172 4.320 -0.005 0.000 0.205 154 K C 1.744 178.389 176.600 0.074 0.000 1.050 154 K CA 1.568 57.838 56.287 -0.029 0.000 0.938 154 K CB -0.119 32.207 32.500 -0.289 0.000 0.718 154 K HN 0.615 nan 8.250 nan 0.000 0.442 155 E N 0.341 120.566 120.200 0.041 0.000 2.152 155 E HA -0.157 4.190 4.350 -0.005 0.000 0.192 155 E C 1.905 178.568 176.600 0.104 0.000 0.983 155 E CA 0.518 56.961 56.400 0.072 0.000 0.818 155 E CB 0.037 29.760 29.700 0.039 0.000 0.758 155 E HN 0.116 nan 8.360 nan 0.000 0.467 156 L N 0.944 122.224 121.223 0.096 0.000 1.989 156 L HA -0.191 4.146 4.340 -0.005 0.000 0.211 156 L C 2.139 179.095 176.870 0.142 0.000 1.071 156 L CA 1.570 56.472 54.840 0.103 0.000 0.749 156 L CB -0.336 41.776 42.059 0.087 0.000 0.890 156 L HN 0.148 nan 8.230 nan 0.000 0.431 157 I N -1.255 119.424 120.570 0.181 0.000 2.208 157 I HA -0.373 3.794 4.170 -0.005 0.000 0.245 157 I C 2.510 178.771 176.117 0.241 0.000 1.097 157 I CA 1.242 62.678 61.300 0.226 0.000 1.363 157 I CB -0.273 37.890 38.000 0.273 0.000 1.051 157 I HN 0.387 nan 8.210 nan 0.000 0.413 158 Q N 0.309 120.273 119.800 0.273 0.000 2.096 158 Q HA -0.227 4.110 4.340 -0.005 0.000 0.204 158 Q C 2.016 178.149 176.000 0.222 0.000 0.982 158 Q CA 1.696 57.669 55.803 0.283 0.000 0.850 158 Q CB -0.170 28.740 28.738 0.286 0.000 0.901 158 Q HN 0.495 nan 8.270 nan 0.000 0.422 159 N N 0.474 119.274 118.700 0.167 0.000 2.142 159 N HA -0.095 4.641 4.740 -0.005 0.000 0.186 159 N C 1.730 177.304 175.510 0.107 0.000 1.023 159 N CA 1.020 54.145 53.050 0.124 0.000 0.852 159 N CB -0.194 38.349 38.487 0.094 0.000 0.998 159 N HN 0.226 nan 8.380 nan 0.000 0.424 160 I N 0.794 121.435 120.570 0.119 0.000 2.163 160 I HA -0.239 3.928 4.170 -0.005 0.000 0.243 160 I C 1.856 177.984 176.117 0.018 0.000 1.085 160 I CA 1.036 62.388 61.300 0.086 0.000 1.347 160 I CB -0.260 37.837 38.000 0.161 0.000 1.044 160 I HN 0.062 nan 8.210 nan 0.000 0.408 161 I N 0.472 121.131 120.570 0.148 0.000 2.286 161 I HA -0.262 3.904 4.170 -0.005 0.000 0.248 161 I C 2.589 178.798 176.117 0.154 0.000 1.115 161 I CA 1.202 62.592 61.300 0.150 0.000 1.392 161 I CB -0.343 37.901 38.000 0.406 0.000 1.065 161 I HN 0.226 nan 8.210 nan 0.000 0.418 162 E N 1.327 121.643 120.200 0.193 0.000 2.110 162 E HA -0.263 4.083 4.350 -0.005 0.000 0.193 162 E C 2.064 178.782 176.600 0.197 0.000 0.988 162 E CA 1.423 57.978 56.400 0.258 0.000 0.804 162 E CB -0.146 29.660 29.700 0.177 0.000 0.745 162 E HN 0.324 nan 8.360 nan 0.000 0.458 163 E N -0.612 119.608 120.200 0.033 0.000 2.216 163 E HA -0.001 4.346 4.350 -0.005 0.000 0.192 163 E C 1.170 177.650 176.600 -0.201 0.000 0.988 163 E CA 0.944 57.304 56.400 -0.066 0.000 0.834 163 E CB 0.169 29.839 29.700 -0.051 0.000 0.772 163 E HN 0.210 nan 8.360 nan 0.000 0.479 164 S N -0.485 115.017 115.700 -0.331 0.000 2.512 164 S HA -0.007 4.460 4.470 -0.005 0.000 0.216 164 S C 1.417 175.683 174.600 -0.557 0.000 1.006 164 S CA -0.161 57.675 58.200 -0.606 0.000 0.915 164 S CB -0.101 62.336 63.200 -1.272 0.000 0.824 164 S HN 0.412 nan 8.310 nan 0.000 0.497 165 Y N 2.448 122.536 120.300 -0.355 0.000 2.421 165 Y HA -0.067 4.480 4.550 -0.005 0.000 0.292 165 Y C 2.115 177.982 175.900 -0.055 0.000 1.136 165 Y CA 1.258 59.277 58.100 -0.134 0.000 1.255 165 Y CB -1.532 36.900 38.460 -0.048 0.000 0.991 165 Y HN 0.250 nan 8.280 nan 0.000 0.552 166 T N -2.952 111.217 114.554 -0.641 0.000 3.118 166 T HA -0.048 4.298 4.350 -0.005 0.000 0.260 166 T C 0.246 174.840 174.700 -0.177 0.000 1.139 166 T CA 0.344 62.195 62.100 -0.415 0.000 1.085 166 T CB -0.442 68.141 68.868 -0.475 0.000 0.934 166 T HN 0.327 nan 8.240 nan 0.000 0.518 167 D N 2.130 122.453 120.400 -0.128 0.000 2.316 167 D HA 0.229 4.866 4.640 -0.005 0.000 0.245 167 D C 1.385 177.708 176.300 0.039 0.000 1.171 167 D CA -0.085 53.897 54.000 -0.030 0.000 0.856 167 D CB 1.530 42.327 40.800 -0.006 0.000 1.090 167 D HN 0.252 nan 8.370 nan 0.000 0.476 168 S N 3.356 119.062 115.700 0.011 0.000 2.474 168 S HA -0.164 4.303 4.470 -0.005 0.000 0.235 168 S C 1.161 175.774 174.600 0.022 0.000 0.997 168 S CA 0.624 58.821 58.200 -0.004 0.000 0.949 168 S CB -0.027 63.169 63.200 -0.007 0.000 0.766 168 S HN 0.477 nan 8.310 nan 0.000 0.517 169 Q N 0.110 119.944 119.800 0.056 0.000 2.360 169 Q HA 0.343 4.680 4.340 -0.005 0.000 0.202 169 Q C -0.344 175.722 176.000 0.109 0.000 0.915 169 Q CA -0.179 55.658 55.803 0.057 0.000 0.943 169 Q CB -0.350 28.413 28.738 0.041 0.000 1.064 169 Q HN 0.690 nan 8.270 nan 0.000 0.511 170 F N 2.950 122.901 119.950 0.001 0.000 2.471 170 F HA 0.221 4.744 4.527 -0.006 0.000 0.365 170 F C 0.443 176.293 175.800 0.083 0.000 1.095 170 F CA -0.241 57.783 58.000 0.040 0.000 1.174 170 F CB 0.498 39.535 39.000 0.062 0.000 1.105 170 F HN -0.107 nan 8.300 nan 0.000 0.535 171 T N 3.156 117.428 114.554 -0.470 0.000 2.831 171 T HA 0.294 4.640 4.350 -0.005 0.000 0.287 171 T C 0.598 174.920 174.700 -0.630 0.000 1.070 171 T CA -0.753 61.142 62.100 -0.340 0.000 1.010 171 T CB 1.085 69.847 68.868 -0.178 0.000 1.264 171 T HN 0.570 nan 8.240 nan 0.000 0.532 172 L N 1.236 122.141 121.223 -0.530 0.000 2.042 172 L HA -0.002 4.335 4.340 -0.005 0.000 0.210 172 L C 2.535 179.043 176.870 -0.603 0.000 1.076 172 L CA 2.192 56.456 54.840 -0.959 0.000 0.749 172 L CB -1.285 40.430 42.059 -0.574 0.000 0.893 172 L HN 0.806 nan 8.230 nan 0.000 0.432 173 S N -1.282 114.203 115.700 -0.359 0.000 2.383 173 S HA -0.130 4.337 4.470 -0.005 0.000 0.227 173 S C 1.938 176.415 174.600 -0.205 0.000 1.026 173 S CA 1.287 59.348 58.200 -0.231 0.000 0.981 173 S CB -0.355 62.756 63.200 -0.148 0.000 0.818 173 S HN 0.365 nan 8.310 nan 0.000 0.472 174 V N 1.755 121.526 119.914 -0.239 0.000 2.358 174 V HA -0.114 4.003 4.120 -0.005 0.000 0.246 174 V C 2.237 178.263 176.094 -0.114 0.000 1.047 174 V CA 1.387 63.606 62.300 -0.134 0.000 1.035 174 V CB -0.640 31.139 31.823 -0.074 0.000 0.658 174 V HN 0.360 nan 8.190 nan 0.000 0.452 175 L N 1.237 122.287 121.223 -0.288 0.000 2.017 175 L HA -0.165 4.171 4.340 -0.005 0.000 0.208 175 L C 2.755 179.551 176.870 -0.124 0.000 1.073 175 L CA 2.621 57.364 54.840 -0.162 0.000 0.745 175 L CB -0.890 40.934 42.059 -0.391 0.000 0.894 175 L HN 0.516 nan 8.230 nan 0.000 0.432 176 S N -1.196 114.385 115.700 -0.199 0.000 2.382 176 S HA -0.237 4.230 4.470 -0.005 0.000 0.228 176 S C 1.980 176.552 174.600 -0.047 0.000 1.027 176 S CA 1.117 59.251 58.200 -0.111 0.000 0.991 176 S CB -0.824 62.298 63.200 -0.130 0.000 0.823 176 S HN 0.678 nan 8.310 nan 0.000 0.469 177 E N 1.951 122.119 120.200 -0.053 0.000 2.110 177 E HA -0.178 4.169 4.350 -0.005 0.000 0.193 177 E C 1.834 178.436 176.600 0.004 0.000 0.988 177 E CA 1.144 57.532 56.400 -0.021 0.000 0.804 177 E CB -0.327 29.359 29.700 -0.024 0.000 0.745 177 E HN 0.619 nan 8.360 nan 0.000 0.458 178 K N 0.040 120.450 120.400 0.017 0.000 2.211 178 K HA -0.036 4.281 4.320 -0.005 0.000 0.203 178 K C 2.066 178.691 176.600 0.042 0.000 1.050 178 K CA 0.860 57.173 56.287 0.042 0.000 0.945 178 K CB 0.025 32.572 32.500 0.079 0.000 0.732 178 K HN 0.238 nan 8.250 nan 0.000 0.451 179 L N 0.509 121.754 121.223 0.036 0.000 2.607 179 L HA 0.042 4.379 4.340 -0.005 0.000 0.228 179 L C -0.470 176.424 176.870 0.040 0.000 1.123 179 L CA -0.056 54.813 54.840 0.048 0.000 0.890 179 L CB 0.073 42.170 42.059 0.062 0.000 1.103 179 L HN 0.147 nan 8.230 nan 0.000 0.468 180 D N 0.767 121.182 120.400 0.025 0.000 2.870 180 D HA -0.162 4.474 4.640 -0.005 0.000 0.228 180 D C -0.237 176.075 176.300 0.020 0.000 1.147 180 D CA 0.896 54.906 54.000 0.017 0.000 0.757 180 D CB -1.295 39.513 40.800 0.014 0.000 1.091 180 D HN 0.271 nan 8.370 nan 0.000 0.429 181 L N -0.087 121.155 121.223 0.033 0.000 2.323 181 L HA 0.431 4.768 4.340 -0.005 0.000 0.265 181 L C 1.041 177.935 176.870 0.040 0.000 1.012 181 L CA -0.942 53.935 54.840 0.063 0.000 0.820 181 L CB 1.773 43.921 42.059 0.149 0.000 1.334 181 L HN -0.004 nan 8.230 nan 0.000 0.427 182 S N -0.441 115.295 115.700 0.060 0.000 2.585 182 S HA 0.138 4.605 4.470 -0.005 0.000 0.273 182 S C 0.911 175.527 174.600 0.026 0.000 1.339 182 S CA -0.520 57.702 58.200 0.036 0.000 1.028 182 S CB 1.476 64.704 63.200 0.047 0.000 0.906 182 S HN 0.590 nan 8.310 nan 0.000 0.528 183 S N 2.572 118.254 115.700 -0.030 0.000 2.383 183 S HA -0.030 4.436 4.470 -0.005 0.000 0.229 183 S C 2.141 176.712 174.600 -0.048 0.000 1.030 183 S CA 1.343 59.495 58.200 -0.080 0.000 1.002 183 S CB -1.155 61.983 63.200 -0.104 0.000 0.829 183 S HN 0.964 nan 8.310 nan 0.000 0.467 184 G N 0.073 108.872 108.800 -0.002 0.000 2.446 184 G HA2 -0.276 3.680 3.960 -0.005 0.000 0.217 184 G HA3 -0.276 3.680 3.960 -0.005 0.000 0.217 184 G C 1.293 176.225 174.900 0.053 0.000 1.168 184 G CA 1.088 46.201 45.100 0.022 0.000 0.771 184 G HN 0.568 nan 8.290 nan 0.000 0.551 185 Y N 0.677 120.969 120.300 -0.014 0.000 2.220 185 Y HA 0.042 4.589 4.550 -0.005 0.000 0.291 185 Y C 2.466 178.373 175.900 0.012 0.000 1.129 185 Y CA 1.262 59.363 58.100 0.001 0.000 1.161 185 Y CB -0.355 38.106 38.460 0.001 0.000 0.997 185 Y HN 0.123 nan 8.280 nan 0.000 0.522 186 L N -0.186 120.986 121.223 -0.085 0.000 2.042 186 L HA -0.187 4.150 4.340 -0.005 0.000 0.210 186 L C 2.688 179.476 176.870 -0.137 0.000 1.076 186 L CA 2.278 57.031 54.840 -0.144 0.000 0.749 186 L CB -1.396 40.607 42.059 -0.093 0.000 0.893 186 L HN 0.371 nan 8.230 nan 0.000 0.432 187 S N -0.641 114.989 115.700 -0.117 0.000 2.365 187 S HA -0.148 4.319 4.470 -0.005 0.000 0.225 187 S C 1.315 175.902 174.600 -0.021 0.000 1.039 187 S CA 1.003 59.168 58.200 -0.059 0.000 1.033 187 S CB -0.516 62.655 63.200 -0.049 0.000 0.887 187 S HN 0.365 nan 8.310 nan 0.000 0.447 191 K N 1.111 121.707 120.400 0.325 0.000 2.097 191 K HA -0.196 4.121 4.320 -0.005 0.000 0.206 191 K C 1.907 178.571 176.600 0.106 0.000 1.049 191 K CA 1.898 58.328 56.287 0.237 0.000 0.933 191 K CB -0.020 32.580 32.500 0.167 0.000 0.717 191 K HN 0.093 nan 8.250 nan 0.000 0.442 192 K N 1.117 121.547 120.400 0.049 0.000 2.026 192 K HA -0.108 4.208 4.320 -0.005 0.000 0.208 192 K C 1.539 178.121 176.600 -0.031 0.000 1.048 192 K CA 2.008 58.298 56.287 0.005 0.000 0.929 192 K CB -0.230 32.261 32.500 -0.015 0.000 0.713 192 K HN 0.181 nan 8.250 nan 0.000 0.439 193 N N -0.983 117.681 118.700 -0.060 0.000 2.250 193 N HA 0.002 4.739 4.740 -0.005 0.000 0.181 193 N C 1.141 176.431 175.510 -0.367 0.000 1.017 193 N CA 1.118 54.047 53.050 -0.201 0.000 0.866 193 N CB -0.021 38.325 38.487 -0.234 0.000 0.985 193 N HN 0.171 nan 8.380 nan 0.000 0.429 194 F N -1.478 118.259 119.950 -0.356 0.000 2.717 194 F HA 0.332 4.856 4.527 -0.006 0.000 0.295 194 F C 1.800 177.550 175.800 -0.083 0.000 1.117 194 F CA 0.246 58.059 58.000 -0.313 0.000 1.361 194 F CB 0.506 39.099 39.000 -0.680 0.000 1.112 194 F HN 0.081 nan 8.300 nan 0.000 0.594 195 G N 1.600 110.468 108.800 0.114 0.000 2.225 195 G HA2 -0.293 3.663 3.960 -0.005 0.000 0.254 195 G HA3 -0.293 3.663 3.960 -0.005 0.000 0.254 195 G C 0.267 175.257 174.900 0.151 0.000 0.988 195 G CA 0.359 45.521 45.100 0.104 0.000 0.625 195 G HN 0.444 nan 8.290 nan 0.000 0.527 196 I N -3.038 117.677 120.570 0.242 0.000 3.074 196 I HA 0.777 4.944 4.170 -0.005 0.000 0.310 196 I C -2.820 173.504 176.117 0.345 0.000 1.153 196 I CA -3.267 58.179 61.300 0.243 0.000 0.993 196 I CB 1.950 40.092 38.000 0.237 0.000 1.237 196 I HN -0.148 nan 8.210 nan 0.000 0.443 197 P HA 0.077 nan 4.420 nan 0.000 0.269 197 P C 0.254 177.573 177.300 0.032 0.000 1.209 197 P CA -0.069 63.131 63.100 0.167 0.000 0.776 197 P CB 0.335 32.079 31.700 0.074 0.000 0.876 198 F N 2.760 122.406 119.950 -0.508 0.000 2.091 198 F HA -0.314 4.210 4.527 -0.005 0.000 0.299 198 F C 1.875 177.397 175.800 -0.463 0.000 1.103 198 F CA 1.958 59.237 58.000 -1.201 0.000 1.228 198 F CB -0.650 37.637 39.000 -1.189 0.000 0.984 198 F HN 0.260 nan 8.300 nan 0.000 0.477 199 Q N 0.507 120.062 119.800 -0.409 0.000 2.135 199 Q HA -0.187 4.149 4.340 -0.005 0.000 0.204 199 Q C 1.837 177.669 176.000 -0.280 0.000 0.981 199 Q CA 1.981 57.554 55.803 -0.385 0.000 0.856 199 Q CB -0.513 28.171 28.738 -0.091 0.000 0.902 199 Q HN 0.455 nan 8.270 nan 0.000 0.425 200 D N -1.090 119.229 120.400 -0.135 0.000 2.149 200 D HA -0.139 4.498 4.640 -0.005 0.000 0.201 200 D C 1.497 177.776 176.300 -0.034 0.000 0.972 200 D CA 0.779 54.756 54.000 -0.037 0.000 0.835 200 D CB -0.284 40.542 40.800 0.043 0.000 0.966 200 D HN 0.294 nan 8.370 nan 0.000 0.476 201 Y N 0.938 121.144 120.300 -0.156 0.000 2.181 201 Y HA -0.175 4.372 4.550 -0.005 0.000 0.288 201 Y C 2.107 177.871 175.900 -0.226 0.000 1.146 201 Y CA 0.975 59.016 58.100 -0.099 0.000 1.164 201 Y CB -0.140 38.357 38.460 0.062 0.000 0.982 201 Y HN -0.063 nan 8.280 nan 0.000 0.515 202 L N -0.077 120.985 121.223 -0.270 0.000 2.027 202 L HA -0.146 4.190 4.340 -0.005 0.000 0.206 202 L C 2.209 178.955 176.870 -0.206 0.000 1.074 202 L CA 1.661 56.332 54.840 -0.282 0.000 0.745 202 L CB -1.263 40.462 42.059 -0.556 0.000 0.898 202 L HN 0.404 nan 8.230 nan 0.000 0.433 203 L N -0.152 120.956 121.223 -0.193 0.000 2.012 203 L HA -0.267 4.070 4.340 -0.005 0.000 0.210 203 L C 2.620 179.329 176.870 -0.269 0.000 1.073 203 L CA 2.385 57.146 54.840 -0.132 0.000 0.748 203 L CB -0.956 41.058 42.059 -0.076 0.000 0.891 203 L HN 0.639 nan 8.230 nan 0.000 0.431 204 Q N -0.857 118.762 119.800 -0.302 0.000 2.096 204 Q HA -0.238 4.099 4.340 -0.005 0.000 0.204 204 Q C 2.069 177.818 176.000 -0.418 0.000 0.982 204 Q CA 1.685 57.247 55.803 -0.401 0.000 0.850 204 Q CB -0.039 28.560 28.738 -0.232 0.000 0.901 204 Q HN 0.444 nan 8.270 nan 0.000 0.422 205 K N 0.590 120.719 120.400 -0.451 0.000 2.057 205 K HA -0.088 4.229 4.320 -0.005 0.000 0.207 205 K C 1.147 177.471 176.600 -0.459 0.000 1.049 205 K CA 0.960 56.919 56.287 -0.546 0.000 0.931 205 K CB -0.210 31.871 32.500 -0.700 0.000 0.714 205 K HN 0.286 nan 8.250 nan 0.000 0.440 209 K N 2.209 122.626 120.400 0.029 0.000 2.097 209 K HA 0.098 4.415 4.320 -0.005 0.000 0.205 209 K C 1.827 178.497 176.600 0.117 0.000 1.050 209 K CA 1.713 58.062 56.287 0.103 0.000 0.938 209 K CB -0.286 32.353 32.500 0.232 0.000 0.718 209 K HN 0.169 nan 8.250 nan 0.000 0.442 210 A N 1.151 124.074 122.820 0.170 0.000 1.877 210 A HA -0.212 4.104 4.320 -0.005 0.000 0.216 210 A C 2.148 179.823 177.584 0.151 0.000 1.186 210 A CA 2.039 54.209 52.037 0.221 0.000 0.620 210 A CB -0.647 18.665 19.000 0.520 0.000 0.822 210 A HN 0.443 nan 8.150 nan 0.000 0.443 211 K N -0.699 119.765 120.400 0.107 0.000 2.044 211 K HA -0.211 4.106 4.320 -0.005 0.000 0.210 211 K C 1.936 178.549 176.600 0.022 0.000 1.049 211 K CA 1.851 58.087 56.287 -0.086 0.000 0.927 211 K CB -0.375 32.026 32.500 -0.165 0.000 0.713 211 K HN 0.321 nan 8.250 nan 0.000 0.443 212 L N 1.669 122.921 121.223 0.048 0.000 2.012 212 L HA -0.166 4.170 4.340 -0.005 0.000 0.210 212 L C 2.063 178.958 176.870 0.042 0.000 1.073 212 L CA 1.635 56.506 54.840 0.053 0.000 0.748 212 L CB -0.519 41.572 42.059 0.053 0.000 0.891 212 L HN 0.281 nan 8.230 nan 0.000 0.431 213 L N -1.421 119.822 121.223 0.032 0.000 2.046 213 L HA -0.229 4.108 4.340 -0.005 0.000 0.208 213 L C 2.551 179.422 176.870 0.001 0.000 1.077 213 L CA 1.144 55.988 54.840 0.007 0.000 0.747 213 L CB -0.580 41.469 42.059 -0.016 0.000 0.896 213 L HN 0.302 nan 8.230 nan 0.000 0.432 214 L N -0.485 120.744 121.223 0.009 0.000 2.079 214 L HA -0.242 4.095 4.340 -0.005 0.000 0.210 214 L C 2.355 179.258 176.870 0.056 0.000 1.081 214 L CA 1.311 56.161 54.840 0.018 0.000 0.752 214 L CB -0.348 41.725 42.059 0.024 0.000 0.896 214 L HN 0.291 nan 8.230 nan 0.000 0.433 215 L N -1.191 120.081 121.223 0.082 0.000 2.375 215 L HA -0.031 4.306 4.340 -0.005 0.000 0.215 215 L C 2.155 179.048 176.870 0.038 0.000 1.108 215 L CA 1.153 56.039 54.840 0.076 0.000 0.830 215 L CB -0.378 41.744 42.059 0.105 0.000 0.959 215 L HN 0.398 nan 8.230 nan 0.000 0.457 216 T N -5.380 109.190 114.554 0.027 0.000 3.010 216 T HA 0.124 4.471 4.350 -0.005 0.000 0.257 216 T C 0.700 175.402 174.700 0.003 0.000 1.020 216 T CA 0.290 62.399 62.100 0.015 0.000 0.938 216 T CB 0.103 68.982 68.868 0.018 0.000 1.049 216 T HN 0.255 nan 8.240 nan 0.000 0.522 217 T N -1.220 113.331 114.554 -0.005 0.000 2.831 217 T HA 0.585 4.931 4.350 -0.005 0.000 0.287 217 T C -0.520 174.164 174.700 -0.027 0.000 1.070 217 T CA -0.740 61.349 62.100 -0.019 0.000 1.010 217 T CB 2.120 70.969 68.868 -0.031 0.000 1.264 217 T HN -0.151 nan 8.240 nan 0.000 0.532 218 E N 0.462 120.640 120.200 -0.036 0.000 2.558 218 E HA 0.308 4.655 4.350 -0.005 0.000 0.205 218 E C 0.205 176.762 176.600 -0.072 0.000 1.006 218 E CA -0.261 56.113 56.400 -0.043 0.000 0.961 218 E CB 0.001 29.682 29.700 -0.032 0.000 1.044 218 E HN 0.563 nan 8.360 nan 0.000 0.465 219 L N 1.875 123.043 121.223 -0.091 0.000 2.543 219 L HA -0.048 4.289 4.340 -0.005 0.000 0.285 219 L C 1.078 177.828 176.870 -0.200 0.000 1.236 219 L CA 0.530 55.280 54.840 -0.151 0.000 0.871 219 L CB 0.219 42.188 42.059 -0.151 0.000 1.121 219 L HN -0.277 nan 8.230 nan 0.000 0.501 220 K N 2.333 122.536 120.400 -0.327 0.000 2.180 220 K HA 0.070 4.386 4.320 -0.005 0.000 0.251 220 K C 0.856 177.215 176.600 -0.402 0.000 1.014 220 K CA -0.389 55.660 56.287 -0.395 0.000 0.913 220 K CB 0.348 32.448 32.500 -0.666 0.000 1.008 220 K HN 0.454 nan 8.250 nan 0.000 0.490 221 N N 1.070 119.638 118.700 -0.220 0.000 2.094 221 N HA -0.206 4.531 4.740 -0.005 0.000 0.191 221 N C 1.796 177.214 175.510 -0.152 0.000 1.023 221 N CA 1.635 54.628 53.050 -0.094 0.000 0.857 221 N CB -0.516 38.014 38.487 0.072 0.000 1.013 221 N HN 0.621 nan 8.380 nan 0.000 0.426 222 Y N 0.451 120.731 120.300 -0.033 0.000 2.333 222 Y HA 0.066 4.612 4.550 -0.005 0.000 0.290 222 Y C 1.822 177.672 175.900 -0.082 0.000 1.144 222 Y CA 0.791 58.867 58.100 -0.040 0.000 1.228 222 Y CB -0.728 37.728 38.460 -0.007 0.000 0.985 222 Y HN 0.065 nan 8.280 nan 0.000 0.542 223 E N 0.891 120.788 120.200 -0.505 0.000 2.051 223 E HA -0.045 4.302 4.350 -0.005 0.000 0.189 223 E C 2.166 178.619 176.600 -0.246 0.000 0.979 223 E CA 1.172 57.391 56.400 -0.302 0.000 0.803 223 E CB -0.164 29.311 29.700 -0.374 0.000 0.761 223 E HN 0.517 nan 8.360 nan 0.000 0.451 224 I N 1.628 122.006 120.570 -0.320 0.000 2.226 224 I HA -0.286 3.881 4.170 -0.005 0.000 0.245 224 I C 2.625 178.413 176.117 -0.549 0.000 1.100 224 I CA 0.982 62.066 61.300 -0.360 0.000 1.374 224 I CB -0.370 37.423 38.000 -0.345 0.000 1.057 224 I HN 0.073 nan 8.210 nan 0.000 0.413 225 A N 0.479 122.841 122.820 -0.763 0.000 1.892 225 A HA -0.320 3.997 4.320 -0.005 0.000 0.218 225 A C 2.329 179.809 177.584 -0.173 0.000 1.188 225 A CA 2.290 53.892 52.037 -0.725 0.000 0.631 225 A CB -0.806 17.971 19.000 -0.372 0.000 0.822 225 A HN 0.539 nan 8.150 nan 0.000 0.447 226 E N -0.444 119.697 120.200 -0.097 0.000 2.110 226 E HA -0.251 4.095 4.350 -0.005 0.000 0.193 226 E C 2.037 178.614 176.600 -0.037 0.000 0.988 226 E CA 1.405 57.797 56.400 -0.014 0.000 0.804 226 E CB -0.169 29.535 29.700 0.008 0.000 0.745 226 E HN 0.774 nan 8.360 nan 0.000 0.458 227 Q N -0.193 119.557 119.800 -0.084 0.000 2.435 227 Q HA -0.043 4.294 4.340 -0.005 0.000 0.207 227 Q C 1.601 177.568 176.000 -0.055 0.000 0.956 227 Q CA 0.967 56.723 55.803 -0.077 0.000 0.917 227 Q CB 0.707 29.395 28.738 -0.085 0.000 0.997 227 Q HN 0.324 nan 8.270 nan 0.000 0.497 228 V N -4.647 115.266 119.914 -0.002 0.000 3.121 228 V HA 0.556 4.673 4.120 -0.005 0.000 0.344 228 V C 0.732 176.945 176.094 0.197 0.000 1.390 228 V CA 0.270 62.653 62.300 0.138 0.000 1.177 228 V CB 0.109 32.066 31.823 0.224 0.000 1.163 228 V HN 0.254 nan 8.190 nan 0.000 0.484 229 G N 0.303 109.152 108.800 0.082 0.000 2.132 229 G HA2 -0.243 3.713 3.960 -0.005 0.000 0.234 229 G HA3 -0.243 3.713 3.960 -0.005 0.000 0.234 229 G C -0.431 174.429 174.900 -0.067 0.000 0.989 229 G CA 0.165 45.268 45.100 0.004 0.000 0.676 229 G HN 0.549 nan 8.290 nan 0.000 0.522 230 F N 1.046 121.023 119.950 0.046 0.000 2.426 230 F HA 0.433 4.958 4.527 -0.005 0.000 0.348 230 F C 1.507 177.351 175.800 0.073 0.000 1.124 230 F CA -0.493 57.571 58.000 0.107 0.000 1.008 230 F CB 1.293 40.392 39.000 0.166 0.000 1.139 230 F HN 0.235 nan 8.300 nan 0.000 0.452 231 E N 0.042 120.370 120.200 0.215 0.000 2.371 231 E HA -0.062 4.284 4.350 -0.005 0.000 0.194 231 E C -0.200 176.508 176.600 0.180 0.000 1.012 231 E CA 0.342 56.831 56.400 0.148 0.000 0.860 231 E CB 0.314 30.061 29.700 0.079 0.000 0.811 231 E HN 0.312 nan 8.360 nan 0.000 0.502 232 D N 1.516 122.081 120.400 0.275 0.000 2.441 232 D HA 0.040 4.676 4.640 -0.005 0.000 0.231 232 D C 0.642 177.132 176.300 0.316 0.000 1.073 232 D CA -0.436 53.720 54.000 0.260 0.000 0.850 232 D CB 2.113 43.063 40.800 0.249 0.000 1.062 232 D HN -0.078 nan 8.370 nan 0.000 0.524 233 V N 5.093 125.149 119.914 0.236 0.000 2.469 233 V HA -0.207 3.910 4.120 -0.005 0.000 0.251 233 V C 1.505 177.747 176.094 0.246 0.000 1.064 233 V CA 1.723 64.172 62.300 0.248 0.000 1.066 233 V CB -0.248 31.707 31.823 0.220 0.000 0.667 233 V HN 0.504 nan 8.190 nan 0.000 0.461 234 N N -1.000 117.820 118.700 0.199 0.000 2.270 234 N HA -0.132 4.605 4.740 -0.005 0.000 0.181 234 N C 1.707 177.316 175.510 0.166 0.000 1.016 234 N CA 1.665 54.805 53.050 0.150 0.000 0.870 234 N CB -0.396 38.168 38.487 0.127 0.000 0.979 234 N HN 0.677 nan 8.380 nan 0.000 0.431 235 Y N 1.085 121.455 120.300 0.116 0.000 2.163 235 Y HA -0.175 4.372 4.550 -0.005 0.000 0.288 235 Y C 2.251 178.173 175.900 0.037 0.000 1.136 235 Y CA 1.008 59.188 58.100 0.133 0.000 1.147 235 Y CB -0.712 37.892 38.460 0.241 0.000 0.987 235 Y HN -0.039 nan 8.280 nan 0.000 0.509 236 F N 0.399 120.235 119.950 -0.191 0.000 2.087 236 F HA -0.312 4.211 4.527 -0.005 0.000 0.299 236 F C 2.048 177.603 175.800 -0.408 0.000 1.100 236 F CA 2.032 59.568 58.000 -0.774 0.000 1.226 236 F CB -0.901 37.716 39.000 -0.639 0.000 0.983 236 F HN 0.066 nan 8.300 nan 0.000 0.479 237 I N 0.303 120.591 120.570 -0.470 0.000 2.226 237 I HA -0.333 3.833 4.170 -0.005 0.000 0.245 237 I C 2.604 178.535 176.117 -0.311 0.000 1.100 237 I CA 1.899 62.915 61.300 -0.474 0.000 1.374 237 I CB -0.814 37.078 38.000 -0.179 0.000 1.057 237 I HN 0.422 nan 8.210 nan 0.000 0.413 238 T N -1.431 112.981 114.554 -0.236 0.000 2.821 238 T HA -0.142 4.204 4.350 -0.005 0.000 0.267 238 T C 1.966 176.523 174.700 -0.239 0.000 1.046 238 T CA 0.790 62.778 62.100 -0.186 0.000 1.139 238 T CB -0.138 68.647 68.868 -0.138 0.000 0.871 238 T HN 0.103 nan 8.240 nan 0.000 0.454 239 K N 0.397 120.573 120.400 -0.374 0.000 2.057 239 K HA 0.112 4.429 4.320 -0.005 0.000 0.206 239 K C 1.913 178.390 176.600 -0.204 0.000 1.050 239 K CA 0.897 57.011 56.287 -0.288 0.000 0.935 239 K CB -0.882 31.454 32.500 -0.273 0.000 0.715 239 K HN 0.498 nan 8.250 nan 0.000 0.439 240 F N 2.415 122.083 119.950 -0.470 0.000 2.095 240 F HA -0.235 4.288 4.527 -0.007 0.000 0.298 240 F C 2.483 178.216 175.800 -0.112 0.000 1.104 240 F CA 1.756 59.552 58.000 -0.340 0.000 1.232 240 F CB 0.013 38.612 39.000 -0.669 0.000 0.987 240 F HN -0.046 nan 8.300 nan 0.000 0.475 241 K N 0.366 120.824 120.400 0.097 0.000 2.148 241 K HA -0.172 4.145 4.320 -0.005 0.000 0.204 241 K C 2.037 178.635 176.600 -0.003 0.000 1.050 241 K CA 1.328 57.670 56.287 0.093 0.000 0.942 241 K CB -0.068 32.460 32.500 0.046 0.000 0.724 241 K HN 0.225 nan 8.250 nan 0.000 0.446 242 K N -0.717 119.651 120.400 -0.054 0.000 2.155 242 K HA -0.161 4.156 4.320 -0.005 0.000 0.203 242 K C 2.007 178.537 176.600 -0.118 0.000 1.052 242 K CA 1.230 57.474 56.287 -0.071 0.000 0.948 242 K CB -0.142 32.317 32.500 -0.068 0.000 0.728 242 K HN 0.221 nan 8.250 nan 0.000 0.448 243 Y N -0.429 119.680 120.300 -0.318 0.000 2.206 243 Y HA -0.190 4.356 4.550 -0.006 0.000 0.292 243 Y C 1.286 176.828 175.900 -0.596 0.000 1.123 243 Y CA 1.469 59.260 58.100 -0.514 0.000 1.142 243 Y CB 0.227 38.254 38.460 -0.722 0.000 1.006 243 Y HN -0.019 nan 8.280 nan 0.000 0.518 244 Y N 0.138 120.303 120.300 -0.225 0.000 2.458 244 Y HA 0.122 4.669 4.550 -0.006 0.000 0.256 244 Y C 0.922 176.783 175.900 -0.064 0.000 1.159 244 Y CA 0.096 58.080 58.100 -0.195 0.000 1.261 244 Y CB 0.013 38.251 38.460 -0.370 0.000 1.119 244 Y HN 0.189 nan 8.280 nan 0.000 0.524 245 Q N -0.436 119.393 119.800 0.048 0.000 2.305 245 Q HA -0.236 4.101 4.340 -0.005 0.000 0.203 245 Q C 0.028 176.091 176.000 0.105 0.000 0.663 245 Q CA 1.545 57.378 55.803 0.051 0.000 1.389 245 Q CB -2.272 26.479 28.738 0.021 0.000 1.566 245 Q HN 0.646 nan 8.270 nan 0.000 0.755 246 I N -3.392 117.298 120.570 0.200 0.000 3.145 246 I HA 0.689 4.856 4.170 -0.005 0.000 0.313 246 I C 0.512 176.823 176.117 0.323 0.000 1.122 246 I CA -0.718 60.712 61.300 0.216 0.000 0.987 246 I CB 1.970 40.094 38.000 0.208 0.000 1.236 246 I HN -0.007 nan 8.210 nan 0.000 0.453 247 T N -0.842 113.832 114.554 0.200 0.000 2.849 247 T HA 0.401 4.748 4.350 -0.005 0.000 0.284 247 T C -2.010 172.676 174.700 -0.022 0.000 1.004 247 T CA -1.369 60.791 62.100 0.100 0.000 1.021 247 T CB 1.058 69.925 68.868 -0.000 0.000 1.013 247 T HN 0.482 nan 8.240 nan 0.000 0.527 248 P HA -0.093 nan 4.420 nan 0.000 0.215 248 P C 1.761 178.930 177.300 -0.217 0.000 1.153 248 P CA 0.841 63.499 63.100 -0.737 0.000 0.853 248 P CB 0.051 31.318 31.700 -0.722 0.000 0.788 249 K N 0.362 120.687 120.400 -0.125 0.000 2.032 249 K HA -0.184 4.133 4.320 -0.005 0.000 0.209 249 K C 2.049 178.649 176.600 0.000 0.000 1.048 249 K CA 1.809 58.069 56.287 -0.046 0.000 0.927 249 K CB -0.797 31.685 32.500 -0.031 0.000 0.712 249 K HN 0.204 nan 8.250 nan 0.000 0.441 250 Q N -1.313 118.503 119.800 0.025 0.000 2.170 250 Q HA -0.164 4.172 4.340 -0.005 0.000 0.203 250 Q C 1.901 177.939 176.000 0.064 0.000 0.976 250 Q CA 1.384 57.214 55.803 0.045 0.000 0.858 250 Q CB -0.212 28.564 28.738 0.063 0.000 0.907 250 Q HN 0.339 nan 8.270 nan 0.000 0.433 251 Y N 0.998 121.296 120.300 -0.003 0.000 2.333 251 Y HA -0.162 4.387 4.550 -0.001 0.000 0.290 251 Y C 1.673 177.560 175.900 -0.022 0.000 1.144 251 Y CA 1.316 59.426 58.100 0.016 0.000 1.228 251 Y CB 0.244 38.747 38.460 0.071 0.000 0.985 251 Y HN -0.083 nan 8.280 nan 0.000 0.542 252 R N 0.296 120.840 120.500 0.073 0.000 2.299 252 R HA 0.029 4.365 4.340 -0.005 0.000 0.197 252 R C 0.431 176.713 176.300 -0.030 0.000 0.971 252 R CA 0.156 56.265 56.100 0.016 0.000 1.030 252 R CB 0.048 30.359 30.300 0.017 0.000 0.932 252 R HN 0.405 nan 8.270 nan 0.000 0.477 253 E N 0.000 120.175 120.200 -0.042 0.000 2.725 253 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 253 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 253 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440