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 3ol1_1_C DATA FIRST_RESID 140 DATA SEQUENCE HSHXSRLGDL YEEEXRELRR QVDQLTNDKA RVEVERDNLA EDIXRLREKL DATA SEQUENCE QEEXLQREEA ENTLQSFRQD VDNASLARLD LERKVESLQE EIAFLKKLHE DATA SEQUENCE EEIQELQ 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 140 H HA 0.000 nan 4.556 nan 0.000 0.296 140 H C 0.000 175.355 175.328 0.045 0.000 0.993 140 H CA 0.000 56.071 56.048 0.039 0.000 1.023 140 H CB 0.000 29.788 29.762 0.043 0.000 1.292 141 S N 1.496 117.177 115.700 -0.032 0.000 2.483 141 S HA 0.047 4.517 4.470 0.000 0.000 0.280 141 S C 0.588 175.283 174.600 0.159 0.000 1.059 141 S CA -0.106 58.173 58.200 0.132 0.000 1.359 141 S CB 0.063 63.281 63.200 0.030 0.000 1.171 141 S HN 0.737 nan 8.310 nan 0.000 0.625 145 R N 1.153 121.652 120.500 -0.002 0.000 2.143 145 R HA -0.094 4.246 4.340 0.000 0.000 0.239 145 R C 2.123 178.409 176.300 -0.024 0.000 1.126 145 R CA 2.059 58.152 56.100 -0.012 0.000 0.927 145 R CB -0.872 29.427 30.300 -0.002 0.000 0.860 145 R HN 0.378 nan 8.270 nan 0.000 0.433 146 L N 0.173 121.393 121.223 -0.006 0.000 1.994 146 L HA -0.098 4.242 4.340 0.000 0.000 0.208 146 L C 2.508 179.439 176.870 0.102 0.000 1.071 146 L CA 2.224 57.079 54.840 0.026 0.000 0.745 146 L CB -1.136 40.970 42.059 0.078 0.000 0.892 146 L HN 0.355 nan 8.230 nan 0.000 0.431 147 G N -1.067 107.761 108.800 0.047 0.000 2.556 147 G HA2 -0.358 3.602 3.960 0.000 0.000 0.220 147 G HA3 -0.358 3.602 3.960 0.000 0.000 0.220 147 G C 1.326 176.244 174.900 0.030 0.000 1.156 147 G CA 1.191 46.298 45.100 0.012 0.000 0.766 147 G HN 0.396 nan 8.290 nan 0.000 0.583 148 D N 0.119 120.499 120.400 -0.033 0.000 2.078 148 D HA -0.106 4.534 4.640 0.000 0.000 0.193 148 D C 2.466 178.760 176.300 -0.010 0.000 0.990 148 D CA 0.849 54.834 54.000 -0.025 0.000 0.827 148 D CB -0.629 40.149 40.800 -0.037 0.000 0.975 148 D HN 0.143 nan 8.370 nan 0.000 0.451 149 L N 0.654 121.847 121.223 -0.050 0.000 2.030 149 L HA -0.286 4.054 4.340 0.000 0.000 0.222 149 L C 2.251 179.052 176.870 -0.114 0.000 1.082 149 L CA 1.761 56.529 54.840 -0.119 0.000 0.785 149 L CB -1.218 40.710 42.059 -0.218 0.000 0.895 149 L HN 0.099 nan 8.230 nan 0.000 0.439 150 Y N 0.011 120.287 120.300 -0.040 0.000 2.114 150 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 150 Y C 2.657 178.538 175.900 -0.032 0.000 1.143 150 Y CA 1.756 59.836 58.100 -0.034 0.000 1.135 150 Y CB -0.481 37.957 38.460 -0.038 0.000 0.980 150 Y HN 0.250 nan 8.280 nan 0.000 0.499 151 E N 0.035 120.312 120.200 0.128 0.000 2.118 151 E HA -0.227 4.123 4.350 0.000 0.000 0.195 151 E C 2.074 178.692 176.600 0.031 0.000 0.992 151 E CA 1.366 57.801 56.400 0.058 0.000 0.804 151 E CB -0.167 29.547 29.700 0.024 0.000 0.741 151 E HN 0.473 nan 8.360 nan 0.000 0.458 152 E N 1.545 121.754 120.200 0.014 0.000 2.015 152 E HA -0.126 4.224 4.350 0.000 0.000 0.191 152 E C 0.968 177.569 176.600 0.001 0.000 0.991 152 E CA 0.937 57.337 56.400 -0.001 0.000 0.802 152 E CB -0.188 29.502 29.700 -0.017 0.000 0.759 152 E HN 0.115 nan 8.360 nan 0.000 0.447 156 E N 1.630 121.832 120.200 0.004 0.000 2.086 156 E HA -0.199 4.151 4.350 0.000 0.000 0.200 156 E C 1.894 178.496 176.600 0.003 0.000 1.012 156 E CA 1.914 58.315 56.400 0.001 0.000 0.812 156 E CB -0.154 29.544 29.700 -0.002 0.000 0.743 156 E HN 0.401 nan 8.360 nan 0.000 0.453 157 L N -0.064 121.163 121.223 0.006 0.000 1.976 157 L HA -0.177 4.163 4.340 0.000 0.000 0.209 157 L C 2.679 179.553 176.870 0.007 0.000 1.071 157 L CA 1.423 56.267 54.840 0.007 0.000 0.746 157 L CB -0.581 41.485 42.059 0.012 0.000 0.890 157 L HN 0.051 nan 8.230 nan 0.000 0.432 158 R N -0.476 120.028 120.500 0.008 0.000 2.211 158 R HA -0.194 4.146 4.340 0.000 0.000 0.240 158 R C 2.372 178.674 176.300 0.005 0.000 1.144 158 R CA 1.097 57.201 56.100 0.006 0.000 0.992 158 R CB -0.343 29.961 30.300 0.007 0.000 0.869 158 R HN 0.371 nan 8.270 nan 0.000 0.462 159 R N 1.087 121.590 120.500 0.004 0.000 2.051 159 R HA -0.099 4.241 4.340 0.000 0.000 0.225 159 R C 2.168 178.469 176.300 0.002 0.000 1.155 159 R CA 1.364 57.466 56.100 0.003 0.000 0.945 159 R CB -0.065 30.236 30.300 0.002 0.000 0.840 159 R HN 0.256 nan 8.270 nan 0.000 0.432 160 Q N 0.032 119.834 119.800 0.002 0.000 2.133 160 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 160 Q C 2.088 178.089 176.000 0.002 0.000 0.991 160 Q CA 1.941 57.745 55.803 0.001 0.000 0.867 160 Q CB -0.269 28.470 28.738 0.001 0.000 0.911 160 Q HN 0.209 nan 8.270 nan 0.000 0.417 161 V N 1.651 121.566 119.914 0.003 0.000 2.546 161 V HA -0.257 3.863 4.120 0.000 0.000 0.254 161 V C 1.470 177.566 176.094 0.002 0.000 1.076 161 V CA 1.931 64.233 62.300 0.003 0.000 1.087 161 V CB -0.367 31.458 31.823 0.003 0.000 0.674 161 V HN 0.370 nan 8.190 nan 0.000 0.470 162 D N -1.328 119.073 120.400 0.002 0.000 2.323 162 D HA -0.061 4.579 4.640 0.000 0.000 0.218 162 D C 2.125 178.426 176.300 0.001 0.000 0.973 162 D CA 0.578 54.579 54.000 0.002 0.000 0.890 162 D CB 0.063 40.864 40.800 0.002 0.000 1.011 162 D HN 0.382 nan 8.370 nan 0.000 0.499 163 Q N 1.288 121.089 119.800 0.001 0.000 2.152 163 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 163 Q C 2.087 178.087 176.000 0.001 0.000 0.985 163 Q CA 1.242 57.045 55.803 0.001 0.000 0.863 163 Q CB -0.327 28.411 28.738 0.000 0.000 0.904 163 Q HN 0.277 nan 8.270 nan 0.000 0.422 164 L N -1.160 120.064 121.223 0.001 0.000 1.982 164 L HA -0.134 4.206 4.340 0.000 0.000 0.206 164 L C 2.341 179.211 176.870 0.001 0.000 1.078 164 L CA 1.547 56.387 54.840 0.001 0.000 0.749 164 L CB -1.258 40.802 42.059 0.001 0.000 0.894 164 L HN 0.206 nan 8.230 nan 0.000 0.436 165 T N 0.155 114.710 114.554 0.001 0.000 2.656 165 T HA -0.343 4.007 4.350 0.000 0.000 0.262 165 T C 1.590 176.290 174.700 0.001 0.000 1.070 165 T CA 2.465 64.566 62.100 0.001 0.000 1.160 165 T CB -0.621 68.248 68.868 0.001 0.000 0.855 165 T HN 0.392 nan 8.240 nan 0.000 0.456 166 N N 0.021 118.721 118.700 0.001 0.000 2.069 166 N HA -0.132 4.608 4.740 0.000 0.000 0.191 166 N C 1.545 177.055 175.510 0.001 0.000 1.031 166 N CA 1.493 54.544 53.050 0.001 0.000 0.852 166 N CB -0.168 38.319 38.487 0.001 0.000 1.018 166 N HN 0.451 nan 8.380 nan 0.000 0.423 167 D N 0.833 121.233 120.400 0.000 0.000 2.084 167 D HA -0.143 4.497 4.640 0.000 0.000 0.196 167 D C 1.734 178.035 176.300 0.000 0.000 0.985 167 D CA 0.955 54.955 54.000 0.000 0.000 0.826 167 D CB -0.231 40.569 40.800 0.000 0.000 0.978 167 D HN 0.151 nan 8.370 nan 0.000 0.456 168 K N 0.603 121.003 120.400 0.000 0.000 2.173 168 K HA -0.189 4.131 4.320 0.000 0.000 0.207 168 K C 1.841 178.441 176.600 0.000 0.000 1.046 168 K CA 1.436 57.723 56.287 0.000 0.000 0.929 168 K CB -0.077 32.423 32.500 0.001 0.000 0.720 168 K HN 0.123 nan 8.250 nan 0.000 0.453 169 A N 1.192 124.013 122.820 0.000 0.000 1.898 169 A HA -0.105 4.215 4.320 0.000 0.000 0.214 169 A C 2.123 179.707 177.584 0.000 0.000 1.183 169 A CA 1.163 53.200 52.037 0.000 0.000 0.622 169 A CB -0.419 18.581 19.000 0.000 0.000 0.824 169 A HN 0.402 nan 8.150 nan 0.000 0.444 170 R N -0.302 120.199 120.500 0.000 0.000 2.062 170 R HA -0.055 4.285 4.340 0.000 0.000 0.229 170 R C 1.868 178.169 176.300 0.000 0.000 1.128 170 R CA 1.632 57.732 56.100 0.000 0.000 0.960 170 R CB -0.445 29.856 30.300 0.000 0.000 0.855 170 R HN 0.218 nan 8.270 nan 0.000 0.432 171 V N 1.569 121.483 119.914 0.000 0.000 2.324 171 V HA -0.262 3.858 4.120 0.000 0.000 0.250 171 V C 2.241 178.335 176.094 0.000 0.000 1.060 171 V CA 2.256 64.556 62.300 0.000 0.000 1.042 171 V CB -0.563 31.260 31.823 0.000 0.000 0.650 171 V HN 0.480 nan 8.190 nan 0.000 0.450 172 E N -0.525 119.675 120.200 0.000 0.000 2.118 172 E HA -0.210 4.140 4.350 0.000 0.000 0.195 172 E C 2.255 178.855 176.600 0.000 0.000 0.992 172 E CA 1.411 57.812 56.400 0.000 0.000 0.804 172 E CB -0.089 29.611 29.700 0.000 0.000 0.741 172 E HN 0.400 nan 8.360 nan 0.000 0.458 173 V N 0.947 120.861 119.914 0.000 0.000 2.427 173 V HA -0.225 3.895 4.120 0.000 0.000 0.248 173 V C 1.730 177.824 176.094 -0.000 0.000 1.051 173 V CA 1.851 64.151 62.300 0.000 0.000 1.048 173 V CB -0.205 31.618 31.823 0.000 0.000 0.666 173 V HN 0.298 nan 8.190 nan 0.000 0.456 174 E N -0.168 120.032 120.200 -0.000 0.000 2.058 174 E HA -0.301 4.049 4.350 0.000 0.000 0.194 174 E C 2.358 178.958 176.600 -0.000 0.000 0.997 174 E CA 1.598 57.998 56.400 -0.000 0.000 0.801 174 E CB -0.317 29.383 29.700 -0.000 0.000 0.746 174 E HN 0.514 nan 8.360 nan 0.000 0.450 175 R N 1.223 121.723 120.500 -0.000 0.000 2.083 175 R HA -0.187 4.153 4.340 0.000 0.000 0.237 175 R C 1.641 177.941 176.300 -0.000 0.000 1.137 175 R CA 1.988 58.088 56.100 -0.000 0.000 0.951 175 R CB -0.152 30.148 30.300 -0.000 0.000 0.851 175 R HN 0.118 nan 8.270 nan 0.000 0.434 176 D N -0.208 120.192 120.400 -0.000 0.000 2.311 176 D HA -0.134 4.506 4.640 0.000 0.000 0.212 176 D C 1.114 177.414 176.300 -0.000 0.000 0.972 176 D CA 1.109 55.109 54.000 -0.000 0.000 0.887 176 D CB -0.152 40.648 40.800 -0.000 0.000 0.915 176 D HN 0.513 nan 8.370 nan 0.000 0.497 177 N N -0.093 118.607 118.700 -0.000 0.000 2.245 177 N HA 0.051 4.791 4.740 0.000 0.000 0.185 177 N C 2.056 177.566 175.510 -0.000 0.000 1.036 177 N CA 0.089 53.139 53.050 -0.000 0.000 0.857 177 N CB 0.208 38.695 38.487 -0.000 0.000 1.015 177 N HN -0.009 nan 8.380 nan 0.000 0.436 178 L N 1.126 122.349 121.223 -0.000 0.000 2.079 178 L HA -0.118 4.222 4.340 0.000 0.000 0.210 178 L C 2.414 179.284 176.870 -0.000 0.000 1.081 178 L CA 0.773 55.613 54.840 -0.000 0.000 0.752 178 L CB -0.574 41.485 42.059 -0.000 0.000 0.896 178 L HN 0.231 nan 8.230 nan 0.000 0.433 179 A N -0.450 122.370 122.820 -0.000 0.000 2.131 179 A HA -0.209 4.111 4.320 0.000 0.000 0.220 179 A C 2.111 179.695 177.584 -0.000 0.000 1.158 179 A CA 1.653 53.690 52.037 -0.000 0.000 0.665 179 A CB -0.316 18.684 19.000 -0.000 0.000 0.795 179 A HN 0.530 nan 8.150 nan 0.000 0.460 180 E N -0.821 119.378 120.200 -0.000 0.000 2.132 180 E HA -0.063 4.287 4.350 0.000 0.000 0.193 180 E C 1.291 177.890 176.600 -0.001 0.000 0.951 180 E CA 0.555 56.955 56.400 -0.000 0.000 0.843 180 E CB -0.075 29.625 29.700 -0.000 0.000 0.807 180 E HN 0.483 nan 8.360 nan 0.000 0.467 181 D N 1.060 121.460 120.400 -0.001 0.000 2.158 181 D HA -0.128 4.512 4.640 0.000 0.000 0.197 181 D C 0.994 177.294 176.300 -0.001 0.000 0.995 181 D CA 0.717 54.717 54.000 -0.001 0.000 0.846 181 D CB -0.091 40.709 40.800 -0.001 0.000 0.941 181 D HN 0.048 nan 8.370 nan 0.000 0.456 185 L N 2.621 123.844 121.223 -0.001 0.000 1.997 185 L HA -0.126 4.214 4.340 0.000 0.000 0.216 185 L C 2.314 179.184 176.870 -0.001 0.000 1.074 185 L CA 2.268 57.108 54.840 -0.001 0.000 0.763 185 L CB -0.514 41.544 42.059 -0.001 0.000 0.890 185 L HN 0.197 nan 8.230 nan 0.000 0.434 186 R N -0.674 119.826 120.500 -0.001 0.000 2.091 186 R HA -0.193 4.147 4.340 0.000 0.000 0.238 186 R C 2.165 178.464 176.300 -0.001 0.000 1.136 186 R CA 1.960 58.059 56.100 -0.001 0.000 0.959 186 R CB -0.214 30.085 30.300 -0.001 0.000 0.856 186 R HN 0.590 nan 8.270 nan 0.000 0.437 187 E N 0.209 120.409 120.200 -0.001 0.000 2.028 187 E HA -0.223 4.127 4.350 0.000 0.000 0.191 187 E C 1.977 178.576 176.600 -0.001 0.000 0.988 187 E CA 1.278 57.677 56.400 -0.001 0.000 0.799 187 E CB -0.104 29.596 29.700 -0.001 0.000 0.755 187 E HN 0.272 nan 8.360 nan 0.000 0.447 188 K N 1.183 121.582 120.400 -0.002 0.000 2.059 188 K HA -0.215 4.105 4.320 0.000 0.000 0.212 188 K C 2.251 178.850 176.600 -0.002 0.000 1.050 188 K CA 1.327 57.612 56.287 -0.002 0.000 0.927 188 K CB -0.196 32.303 32.500 -0.002 0.000 0.714 188 K HN 0.140 nan 8.250 nan 0.000 0.447 189 L N 0.564 121.786 121.223 -0.002 0.000 2.072 189 L HA -0.153 4.187 4.340 0.000 0.000 0.205 189 L C 2.148 179.018 176.870 -0.001 0.000 1.079 189 L CA 1.141 55.980 54.840 -0.001 0.000 0.752 189 L CB -0.226 41.832 42.059 -0.001 0.000 0.906 189 L HN 0.264 nan 8.230 nan 0.000 0.436 190 Q N 0.124 119.923 119.800 -0.001 0.000 2.515 190 Q HA -0.199 4.141 4.340 0.000 0.000 0.215 190 Q C 1.747 177.746 176.000 -0.001 0.000 0.983 190 Q CA 0.976 56.779 55.803 -0.001 0.000 0.905 190 Q CB -0.000 28.737 28.738 -0.001 0.000 0.961 190 Q HN 0.607 nan 8.270 nan 0.000 0.503 191 E N 0.045 120.244 120.200 -0.002 0.000 2.065 191 E HA -0.012 4.338 4.350 0.000 0.000 0.191 191 E C 0.505 177.103 176.600 -0.003 0.000 0.960 191 E CA 0.107 56.506 56.400 -0.002 0.000 0.824 191 E CB 0.388 30.086 29.700 -0.003 0.000 0.793 191 E HN 0.229 nan 8.360 nan 0.000 0.459 195 Q N 0.459 120.257 119.800 -0.004 0.000 2.096 195 Q HA -0.071 4.269 4.340 0.000 0.000 0.197 195 Q C 1.886 177.882 176.000 -0.006 0.000 0.964 195 Q CA 1.462 57.261 55.803 -0.006 0.000 0.838 195 Q CB 0.039 28.773 28.738 -0.007 0.000 0.906 195 Q HN 0.420 nan 8.270 nan 0.000 0.444 196 R N 1.109 121.606 120.500 -0.004 0.000 2.062 196 R HA -0.137 4.203 4.340 0.000 0.000 0.231 196 R C 2.034 178.333 176.300 -0.002 0.000 1.136 196 R CA 1.415 57.512 56.100 -0.004 0.000 0.948 196 R CB -0.093 30.206 30.300 -0.002 0.000 0.845 196 R HN 0.245 nan 8.270 nan 0.000 0.430 197 E N 0.654 120.854 120.200 -0.000 0.000 2.045 197 E HA -0.325 4.025 4.350 0.000 0.000 0.212 197 E C 1.866 178.467 176.600 0.002 0.000 1.039 197 E CA 2.187 58.588 56.400 0.001 0.000 0.860 197 E CB -0.213 29.488 29.700 0.001 0.000 0.776 197 E HN 0.449 nan 8.360 nan 0.000 0.467 198 E N -0.362 119.838 120.200 -0.000 0.000 2.114 198 E HA -0.290 4.060 4.350 0.000 0.000 0.199 198 E C 1.881 178.479 176.600 -0.003 0.000 1.008 198 E CA 1.244 57.644 56.400 -0.001 0.000 0.810 198 E CB -0.182 29.515 29.700 -0.004 0.000 0.739 198 E HN 0.373 nan 8.360 nan 0.000 0.456 199 A N 1.146 123.962 122.820 -0.007 0.000 1.845 199 A HA -0.210 4.110 4.320 0.000 0.000 0.215 199 A C 1.872 179.455 177.584 -0.003 0.000 1.195 199 A CA 1.662 53.692 52.037 -0.012 0.000 0.616 199 A CB -0.593 18.399 19.000 -0.014 0.000 0.832 199 A HN 0.321 nan 8.150 nan 0.000 0.443 200 E N -0.202 120.000 120.200 0.003 0.000 2.463 200 E HA -0.148 4.202 4.350 0.000 0.000 0.201 200 E C 1.451 178.062 176.600 0.018 0.000 1.045 200 E CA 0.910 57.317 56.400 0.011 0.000 0.872 200 E CB -0.279 29.426 29.700 0.009 0.000 0.797 200 E HN 0.748 nan 8.360 nan 0.000 0.538 201 N N -0.583 118.127 118.700 0.016 0.000 2.322 201 N HA -0.039 4.701 4.740 0.000 0.000 0.186 201 N C 1.671 177.202 175.510 0.036 0.000 1.037 201 N CA 0.874 53.938 53.050 0.023 0.000 0.869 201 N CB 0.216 38.713 38.487 0.016 0.000 1.036 201 N HN -0.075 nan 8.380 nan 0.000 0.439 202 T N 1.774 116.345 114.554 0.028 0.000 2.737 202 T HA -0.105 4.245 4.350 0.000 0.000 0.269 202 T C 1.158 175.906 174.700 0.080 0.000 1.040 202 T CA 0.748 62.871 62.100 0.039 0.000 1.142 202 T CB -0.108 68.757 68.868 -0.004 0.000 0.861 202 T HN 0.151 nan 8.240 nan 0.000 0.456 203 L N 1.845 123.102 121.223 0.056 0.000 2.955 203 L HA 0.266 4.606 4.340 0.000 0.000 0.238 203 L C 1.089 178.019 176.870 0.101 0.000 1.359 203 L CA 0.552 55.447 54.840 0.092 0.000 1.214 203 L CB -0.453 41.629 42.059 0.038 0.000 1.600 203 L HN 0.361 nan 8.230 nan 0.000 0.442 204 Q N -1.308 118.554 119.800 0.104 0.000 2.506 204 Q HA -0.025 4.315 4.340 0.000 0.000 0.239 204 Q C 1.551 177.592 176.000 0.068 0.000 0.782 204 Q CA 0.734 56.579 55.803 0.070 0.000 0.972 204 Q CB 0.312 29.077 28.738 0.045 0.000 1.304 204 Q HN 0.539 nan 8.270 nan 0.000 0.534 205 S N -0.142 115.608 115.700 0.083 0.000 2.501 205 S HA 0.018 4.488 4.470 0.000 0.000 0.220 205 S C 1.455 176.097 174.600 0.070 0.000 0.997 205 S CA 0.049 58.286 58.200 0.061 0.000 0.919 205 S CB -0.239 62.997 63.200 0.060 0.000 0.778 205 S HN 0.391 nan 8.310 nan 0.000 0.523 206 F N 2.994 122.944 119.950 -0.000 0.000 2.206 206 F HA 0.203 4.730 4.527 0.000 0.000 0.298 206 F C 2.519 178.319 175.800 -0.000 0.000 1.090 206 F CA 0.755 58.755 58.000 -0.000 0.000 1.323 206 F CB -0.253 38.746 39.000 -0.000 0.000 1.028 206 F HN 0.084 nan 8.300 nan 0.000 0.492 207 R N 0.219 120.723 120.500 0.008 0.000 2.083 207 R HA -0.286 4.054 4.340 0.000 0.000 0.237 207 R C 2.331 178.545 176.300 -0.144 0.000 1.137 207 R CA 2.080 58.148 56.100 -0.053 0.000 0.951 207 R CB -0.591 29.719 30.300 0.016 0.000 0.851 207 R HN 0.343 nan 8.270 nan 0.000 0.434 208 Q N 0.891 120.628 119.800 -0.105 0.000 2.133 208 Q HA -0.218 4.122 4.340 0.000 0.000 0.208 208 Q C 1.186 177.087 176.000 -0.166 0.000 0.991 208 Q CA 2.527 58.269 55.803 -0.103 0.000 0.867 208 Q CB -0.247 28.453 28.738 -0.064 0.000 0.911 208 Q HN 0.405 nan 8.270 nan 0.000 0.417 209 D N -1.129 119.101 120.400 -0.283 0.000 2.117 209 D HA -0.108 4.532 4.640 0.000 0.000 0.198 209 D C 1.855 177.930 176.300 -0.374 0.000 0.982 209 D CA 1.400 55.182 54.000 -0.363 0.000 0.828 209 D CB -0.159 40.294 40.800 -0.579 0.000 0.967 209 D HN 0.176 nan 8.370 nan 0.000 0.464 210 V N 1.289 120.921 119.914 -0.469 0.000 2.307 210 V HA -0.212 3.908 4.120 0.000 0.000 0.245 210 V C 1.879 177.881 176.094 -0.153 0.000 1.045 210 V CA 1.674 63.803 62.300 -0.286 0.000 1.024 210 V CB -0.443 31.256 31.823 -0.208 0.000 0.651 210 V HN 0.138 nan 8.190 nan 0.000 0.449 211 D N 0.506 120.828 120.400 -0.130 0.000 2.127 211 D HA -0.193 4.447 4.640 0.000 0.000 0.190 211 D C 2.044 178.299 176.300 -0.075 0.000 1.000 211 D CA 1.591 55.543 54.000 -0.080 0.000 0.839 211 D CB -0.451 40.310 40.800 -0.066 0.000 0.955 211 D HN 0.385 nan 8.370 nan 0.000 0.446 212 N N 0.578 119.224 118.700 -0.090 0.000 2.223 212 N HA -0.101 4.639 4.740 0.000 0.000 0.185 212 N C 1.738 177.208 175.510 -0.068 0.000 1.016 212 N CA 0.992 53.999 53.050 -0.072 0.000 0.863 212 N CB -0.165 38.277 38.487 -0.075 0.000 0.983 212 N HN 0.133 nan 8.380 nan 0.000 0.429 213 A N 0.528 123.295 122.820 -0.088 0.000 1.930 213 A HA -0.050 4.270 4.320 0.000 0.000 0.217 213 A C 2.490 180.047 177.584 -0.045 0.000 1.175 213 A CA 1.468 53.465 52.037 -0.067 0.000 0.627 213 A CB -0.430 18.520 19.000 -0.082 0.000 0.815 213 A HN 0.247 nan 8.150 nan 0.000 0.443 214 S N 0.074 115.746 115.700 -0.046 0.000 2.357 214 S HA -0.040 4.430 4.470 0.000 0.000 0.221 214 S C 1.842 176.427 174.600 -0.026 0.000 1.031 214 S CA 1.255 59.436 58.200 -0.030 0.000 0.982 214 S CB -0.511 62.672 63.200 -0.029 0.000 0.853 214 S HN 0.493 nan 8.310 nan 0.000 0.458 215 L N 1.513 122.718 121.223 -0.030 0.000 2.043 215 L HA -0.218 4.122 4.340 0.000 0.000 0.212 215 L C 2.852 179.709 176.870 -0.021 0.000 1.075 215 L CA 1.333 56.159 54.840 -0.025 0.000 0.752 215 L CB -0.823 41.220 42.059 -0.027 0.000 0.891 215 L HN 0.347 nan 8.230 nan 0.000 0.432 216 A N -0.173 122.633 122.820 -0.024 0.000 1.948 216 A HA -0.272 4.048 4.320 0.000 0.000 0.220 216 A C 2.457 180.032 177.584 -0.015 0.000 1.177 216 A CA 1.980 54.005 52.037 -0.020 0.000 0.636 216 A CB -0.628 18.358 19.000 -0.022 0.000 0.815 216 A HN 0.388 nan 8.150 nan 0.000 0.449 217 R N -0.870 119.621 120.500 -0.015 0.000 2.061 217 R HA -0.111 4.229 4.340 0.000 0.000 0.230 217 R C 1.950 178.244 176.300 -0.009 0.000 1.140 217 R CA 1.622 57.716 56.100 -0.010 0.000 0.940 217 R CB -0.486 29.809 30.300 -0.010 0.000 0.839 217 R HN 0.371 nan 8.270 nan 0.000 0.429 218 L N 1.945 123.161 121.223 -0.010 0.000 1.971 218 L HA -0.231 4.109 4.340 0.000 0.000 0.215 218 L C 1.966 178.830 176.870 -0.009 0.000 1.072 218 L CA 1.968 56.803 54.840 -0.009 0.000 0.758 218 L CB -1.254 40.798 42.059 -0.011 0.000 0.889 218 L HN 0.227 nan 8.230 nan 0.000 0.433 219 D N -0.865 119.529 120.400 -0.010 0.000 2.254 219 D HA -0.230 4.410 4.640 0.000 0.000 0.201 219 D C 2.343 178.638 176.300 -0.007 0.000 0.998 219 D CA 1.153 55.147 54.000 -0.010 0.000 0.885 219 D CB -0.171 40.622 40.800 -0.011 0.000 0.915 219 D HN 0.308 nan 8.370 nan 0.000 0.460 220 L N -0.016 121.203 121.223 -0.007 0.000 2.221 220 L HA 0.037 4.377 4.340 0.000 0.000 0.202 220 L C 2.121 178.988 176.870 -0.004 0.000 1.074 220 L CA 0.537 55.375 54.840 -0.004 0.000 0.795 220 L CB -0.157 41.900 42.059 -0.004 0.000 0.960 220 L HN -0.070 nan 8.230 nan 0.000 0.458 221 E N -0.035 120.162 120.200 -0.004 0.000 2.267 221 E HA -0.254 4.096 4.350 0.000 0.000 0.197 221 E C 1.994 178.592 176.600 -0.004 0.000 0.998 221 E CA 0.637 57.035 56.400 -0.003 0.000 0.830 221 E CB 0.057 29.755 29.700 -0.004 0.000 0.751 221 E HN 0.193 nan 8.360 nan 0.000 0.491 222 R N 1.706 122.203 120.500 -0.005 0.000 2.052 222 R HA -0.038 4.302 4.340 0.000 0.000 0.226 222 R C 1.793 178.090 176.300 -0.005 0.000 1.145 222 R CA 1.493 57.589 56.100 -0.007 0.000 0.952 222 R CB -0.163 30.132 30.300 -0.008 0.000 0.847 222 R HN -0.072 nan 8.270 nan 0.000 0.431 223 K N -0.134 120.263 120.400 -0.004 0.000 2.034 223 K HA -0.180 4.140 4.320 0.000 0.000 0.214 223 K C 2.010 178.610 176.600 -0.000 0.000 1.051 223 K CA 2.035 58.321 56.287 -0.003 0.000 0.931 223 K CB -0.690 31.809 32.500 -0.001 0.000 0.715 223 K HN 0.014 nan 8.250 nan 0.000 0.446 224 V N 1.949 121.863 119.914 0.000 0.000 2.277 224 V HA -0.334 3.786 4.120 0.000 0.000 0.253 224 V C 2.157 178.252 176.094 0.002 0.000 1.067 224 V CA 2.009 64.310 62.300 0.002 0.000 1.047 224 V CB -0.490 31.334 31.823 0.002 0.000 0.649 224 V HN 0.392 nan 8.190 nan 0.000 0.447 225 E N 0.466 120.666 120.200 -0.000 0.000 2.005 225 E HA -0.228 4.122 4.350 0.000 0.000 0.198 225 E C 2.306 178.905 176.600 -0.001 0.000 1.010 225 E CA 1.857 58.256 56.400 -0.001 0.000 0.825 225 E CB -0.442 29.255 29.700 -0.005 0.000 0.769 225 E HN 0.744 nan 8.360 nan 0.000 0.456 226 S N 0.583 116.280 115.700 -0.005 0.000 2.461 226 S HA -0.181 4.289 4.470 0.000 0.000 0.246 226 S C 1.838 176.440 174.600 0.002 0.000 1.007 226 S CA 0.901 59.096 58.200 -0.007 0.000 0.976 226 S CB -0.131 63.062 63.200 -0.010 0.000 0.763 226 S HN 0.045 nan 8.310 nan 0.000 0.508 227 L N 1.192 122.420 121.223 0.007 0.000 2.145 227 L HA 0.256 4.596 4.340 0.000 0.000 0.201 227 L C 2.735 179.617 176.870 0.021 0.000 1.075 227 L CA 1.479 56.328 54.840 0.014 0.000 0.773 227 L CB -1.111 40.955 42.059 0.011 0.000 0.936 227 L HN 0.292 nan 8.230 nan 0.000 0.451 228 Q N -0.622 119.188 119.800 0.016 0.000 2.443 228 Q HA -0.201 4.139 4.340 0.000 0.000 0.213 228 Q C 1.650 177.668 176.000 0.030 0.000 0.982 228 Q CA 1.193 57.008 55.803 0.019 0.000 0.894 228 Q CB 0.110 28.856 28.738 0.013 0.000 0.947 228 Q HN 0.602 nan 8.270 nan 0.000 0.480 229 E N 0.690 120.908 120.200 0.029 0.000 2.038 229 E HA -0.145 4.205 4.350 0.000 0.000 0.190 229 E C 1.626 178.286 176.600 0.099 0.000 0.967 229 E CA 0.867 57.291 56.400 0.039 0.000 0.816 229 E CB -0.015 29.683 29.700 -0.003 0.000 0.784 229 E HN 0.443 nan 8.360 nan 0.000 0.456 230 E N 0.916 121.170 120.200 0.090 0.000 2.393 230 E HA -0.177 4.173 4.350 0.000 0.000 0.201 230 E C 1.762 178.448 176.600 0.142 0.000 1.025 230 E CA 0.753 57.259 56.400 0.177 0.000 0.856 230 E CB -0.181 29.585 29.700 0.111 0.000 0.771 230 E HN 0.313 nan 8.360 nan 0.000 0.526 231 I N 1.203 121.820 120.570 0.079 0.000 2.731 231 I HA -0.050 4.120 4.170 0.000 0.000 0.235 231 I C 2.524 178.653 176.117 0.019 0.000 1.064 231 I CA 0.603 61.916 61.300 0.023 0.000 1.439 231 I CB -0.421 37.590 38.000 0.018 0.000 1.255 231 I HN 0.143 nan 8.210 nan 0.000 0.446 232 A N 0.842 123.689 122.820 0.045 0.000 2.104 232 A HA -0.281 4.039 4.320 0.000 0.000 0.223 232 A C 1.991 179.626 177.584 0.085 0.000 1.164 232 A CA 1.764 53.829 52.037 0.047 0.000 0.659 232 A CB -0.924 18.107 19.000 0.051 0.000 0.808 232 A HN 0.534 nan 8.150 nan 0.000 0.465 233 F N 1.125 121.042 119.950 -0.055 0.000 2.050 233 F HA 0.056 4.583 4.527 -0.000 0.000 0.284 233 F C 1.826 177.562 175.800 -0.106 0.000 1.194 233 F CA 1.172 59.133 58.000 -0.065 0.000 1.131 233 F CB -1.094 37.870 39.000 -0.060 0.000 1.009 233 F HN 0.170 nan 8.300 nan 0.000 0.487 234 L N 0.964 121.639 121.223 -0.914 0.000 2.197 234 L HA -0.149 4.191 4.340 0.000 0.000 0.215 234 L C 1.696 178.123 176.870 -0.740 0.000 1.095 234 L CA 2.047 56.228 54.840 -1.099 0.000 0.764 234 L CB -2.369 39.155 42.059 -0.892 0.000 0.897 234 L HN 0.400 nan 8.230 nan 0.000 0.436 235 K N 0.569 120.739 120.400 -0.384 0.000 2.878 235 K HA -0.058 4.262 4.320 0.000 0.000 0.242 235 K C 1.163 177.698 176.600 -0.108 0.000 0.985 235 K CA 0.213 56.397 56.287 -0.172 0.000 1.168 235 K CB -0.088 32.370 32.500 -0.069 0.000 0.993 235 K HN 0.494 nan 8.250 nan 0.000 0.476 236 K N 0.301 120.595 120.400 -0.176 0.000 2.350 236 K HA -0.042 4.278 4.320 0.000 0.000 0.160 236 K C 0.906 177.426 176.600 -0.133 0.000 1.946 236 K CA 0.236 56.467 56.287 -0.094 0.000 1.138 236 K CB -0.276 32.198 32.500 -0.043 0.000 1.916 236 K HN 0.264 nan 8.250 nan 0.000 0.522 237 L N 1.395 122.423 121.223 -0.325 0.000 2.509 237 L HA 0.326 4.666 4.340 0.000 0.000 0.222 237 L C 0.864 177.659 176.870 -0.125 0.000 1.123 237 L CA 1.352 56.001 54.840 -0.319 0.000 0.856 237 L CB -0.393 41.214 42.059 -0.754 0.000 0.985 237 L HN 0.096 nan 8.230 nan 0.000 0.456 238 H N 0.211 119.166 119.070 -0.191 0.000 2.607 238 H HA 0.236 4.792 4.556 -0.000 0.000 0.288 238 H C 0.374 175.654 175.328 -0.081 0.000 1.058 238 H CA 0.079 56.053 56.048 -0.124 0.000 1.178 238 H CB -0.192 29.504 29.762 -0.110 0.000 1.340 238 H HN 0.400 nan 8.280 nan 0.000 0.591 239 E N 0.418 120.640 120.200 0.036 0.000 2.336 239 E HA 0.017 4.367 4.350 0.000 0.000 0.214 239 E C 0.810 177.413 176.600 0.006 0.000 1.144 239 E CA -0.058 56.350 56.400 0.013 0.000 1.294 239 E CB -0.059 29.643 29.700 0.004 0.000 1.263 239 E HN 0.620 nan 8.360 nan 0.000 0.439 240 E N -0.346 119.857 120.200 0.006 0.000 2.451 240 E HA -0.014 4.336 4.350 0.000 0.000 0.194 240 E C 1.091 177.682 176.600 -0.015 0.000 1.027 240 E CA 0.047 56.446 56.400 -0.002 0.000 0.914 240 E CB 0.247 29.949 29.700 0.003 0.000 1.054 240 E HN 0.068 nan 8.360 nan 0.000 0.461 241 E N 0.457 120.646 120.200 -0.019 0.000 2.413 241 E HA -0.005 4.345 4.350 0.000 0.000 0.203 241 E C 1.467 178.058 176.600 -0.016 0.000 0.957 241 E CA 0.069 56.454 56.400 -0.026 0.000 0.950 241 E CB -0.240 29.437 29.700 -0.039 0.000 0.957 241 E HN 0.350 nan 8.360 nan 0.000 0.497 242 I N 1.818 122.382 120.570 -0.010 0.000 2.716 242 I HA -0.061 4.109 4.170 0.000 0.000 0.259 242 I C 2.480 178.594 176.117 -0.005 0.000 1.172 242 I CA 1.061 62.357 61.300 -0.006 0.000 1.478 242 I CB -0.085 37.914 38.000 -0.002 0.000 1.104 242 I HN 0.144 nan 8.210 nan 0.000 0.439 243 Q N -0.046 119.751 119.800 -0.004 0.000 2.245 243 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 243 Q C 1.100 177.097 176.000 -0.006 0.000 0.955 243 Q CA 0.934 56.735 55.803 -0.003 0.000 0.870 243 Q CB 0.100 28.837 28.738 -0.001 0.000 0.945 243 Q HN 0.302 nan 8.270 nan 0.000 0.461 244 E N 0.353 120.547 120.200 -0.010 0.000 2.359 244 E HA 0.066 4.416 4.350 0.000 0.000 0.187 244 E C -0.401 176.191 176.600 -0.012 0.000 1.081 244 E CA -0.085 56.308 56.400 -0.012 0.000 0.929 244 E CB 0.105 29.794 29.700 -0.019 0.000 1.086 244 E HN 0.184 nan 8.360 nan 0.000 0.462 245 L N 2.641 123.858 121.223 -0.009 0.000 2.727 245 L HA 0.116 4.456 4.340 0.000 0.000 0.237 245 L C 0.005 176.871 176.870 -0.007 0.000 1.370 245 L CA 0.456 55.291 54.840 -0.008 0.000 1.248 245 L CB -1.909 40.146 42.059 -0.007 0.000 1.556 245 L HN 0.438 nan 8.230 nan 0.000 0.420 246 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 246 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 246 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 246 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481