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 1unl_1_E DATA FIRST_RESID 145 DATA SEQUENCE QASTSELLRC LGEFLCRRCY RLKHLSPTDP VLWLRSVDRS LLLQGWQDQG DATA SEQUENCE FITPANVVFL YMLCRDVISS EVGSDHELQA VLLTCLYLSY SYMGNEISYP DATA SEQUENCE LKPFLVESCK EAFWDRCLSV INLMSSKMLQ INADPHYFTQ VFSDLKNESG 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 145 Q HA 0.000 nan 4.340 nan 0.000 0.214 145 Q C 0.000 176.059 176.000 0.099 0.000 1.003 145 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 145 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 146 A N 0.876 123.801 122.820 0.175 0.000 3.202 146 A HA 0.659 4.980 4.320 0.000 0.000 0.258 146 A C 0.327 177.981 177.584 0.118 0.000 1.572 146 A CA 0.378 52.559 52.037 0.241 0.000 1.241 146 A CB -0.188 18.929 19.000 0.195 0.000 1.127 146 A HN 0.445 nan 8.150 nan 0.000 0.648 147 S N -0.587 115.160 115.700 0.079 0.000 2.525 147 S HA 0.384 4.854 4.470 0.000 0.000 0.290 147 S C 1.548 176.171 174.600 0.038 0.000 1.152 147 S CA -0.273 57.952 58.200 0.043 0.000 1.072 147 S CB 1.087 64.300 63.200 0.022 0.000 1.027 147 S HN 0.597 nan 8.310 nan 0.000 0.500 148 T N 2.715 117.286 114.554 0.028 0.000 2.708 148 T HA -0.092 4.258 4.350 0.000 0.000 0.266 148 T C 2.040 176.748 174.700 0.015 0.000 1.037 148 T CA 1.611 63.724 62.100 0.022 0.000 1.146 148 T CB -0.313 68.564 68.868 0.015 0.000 0.865 148 T HN 0.510 nan 8.240 nan 0.000 0.435 149 S N 0.532 116.238 115.700 0.009 0.000 2.368 149 S HA -0.111 4.359 4.470 0.000 0.000 0.225 149 S C 2.166 176.760 174.600 -0.010 0.000 1.030 149 S CA 1.240 59.441 58.200 0.002 0.000 0.999 149 S CB -0.225 62.975 63.200 0.000 0.000 0.844 149 S HN 0.480 nan 8.310 nan 0.000 0.459 150 E N 0.990 121.182 120.200 -0.014 0.000 2.112 150 E HA 0.077 4.427 4.350 0.000 0.000 0.190 150 E C 1.881 178.448 176.600 -0.054 0.000 0.979 150 E CA 0.612 56.991 56.400 -0.034 0.000 0.814 150 E CB -0.154 29.524 29.700 -0.036 0.000 0.762 150 E HN 0.410 nan 8.360 nan 0.000 0.460 151 L N 0.086 121.282 121.223 -0.045 0.000 2.141 151 L HA -0.135 4.205 4.340 0.000 0.000 0.209 151 L C 2.278 179.116 176.870 -0.054 0.000 1.094 151 L CA 0.766 55.563 54.840 -0.072 0.000 0.763 151 L CB -0.371 41.674 42.059 -0.024 0.000 0.908 151 L HN 0.237 nan 8.230 nan 0.000 0.437 152 L N -0.773 120.440 121.223 -0.017 0.000 2.072 152 L HA -0.129 4.211 4.340 0.000 0.000 0.205 152 L C 2.861 179.724 176.870 -0.012 0.000 1.079 152 L CA 0.742 55.584 54.840 0.004 0.000 0.752 152 L CB -0.460 41.609 42.059 0.017 0.000 0.906 152 L HN 0.220 nan 8.230 nan 0.000 0.436 153 R N -0.421 120.062 120.500 -0.028 0.000 2.152 153 R HA -0.161 4.179 4.340 0.000 0.000 0.232 153 R C 2.278 178.555 176.300 -0.038 0.000 1.117 153 R CA 1.361 57.441 56.100 -0.035 0.000 0.981 153 R CB -0.643 29.634 30.300 -0.038 0.000 0.870 153 R HN 0.408 nan 8.270 nan 0.000 0.451 154 C N 0.233 119.496 119.300 -0.062 0.000 2.453 154 C HA -0.093 4.367 4.460 0.000 0.000 0.277 154 C C 2.667 177.627 174.990 -0.051 0.000 1.262 154 C CA 0.480 59.442 59.018 -0.094 0.000 1.718 154 C CB -0.950 26.679 27.740 -0.185 0.000 2.031 154 C HN 0.467 nan 8.230 nan 0.000 0.480 155 L N 1.419 122.623 121.223 -0.031 0.000 2.141 155 L HA 0.127 4.467 4.340 0.000 0.000 0.209 155 L C 2.345 179.315 176.870 0.166 0.000 1.094 155 L CA 2.297 57.197 54.840 0.100 0.000 0.763 155 L CB -1.217 40.910 42.059 0.112 0.000 0.908 155 L HN 0.333 nan 8.230 nan 0.000 0.437 156 G N -1.041 107.798 108.800 0.065 0.000 2.440 156 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 156 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 156 G C 1.540 176.454 174.900 0.022 0.000 1.154 156 G CA 0.901 46.013 45.100 0.021 0.000 0.767 156 G HN 0.507 nan 8.290 nan 0.000 0.552 157 E N -0.833 119.386 120.200 0.032 0.000 2.216 157 E HA 0.036 4.386 4.350 0.000 0.000 0.192 157 E C 1.909 178.547 176.600 0.063 0.000 0.988 157 E CA 0.072 56.487 56.400 0.024 0.000 0.834 157 E CB -0.124 29.581 29.700 0.009 0.000 0.772 157 E HN 0.462 nan 8.360 nan 0.000 0.479 158 F N 0.853 120.799 119.950 -0.006 0.000 2.146 158 F HA -0.110 4.417 4.527 0.000 0.000 0.298 158 F C 1.521 177.358 175.800 0.062 0.000 1.096 158 F CA 1.247 59.268 58.000 0.036 0.000 1.275 158 F CB -0.122 38.928 39.000 0.084 0.000 1.008 158 F HN -0.070 nan 8.300 nan 0.000 0.480 159 L N -0.722 120.362 121.223 -0.231 0.000 2.376 159 L HA -0.174 4.166 4.340 0.000 0.000 0.219 159 L C 2.365 179.127 176.870 -0.180 0.000 1.133 159 L CA 0.501 55.166 54.840 -0.291 0.000 0.816 159 L CB -0.969 41.089 42.059 -0.001 0.000 0.933 159 L HN 0.276 nan 8.230 nan 0.000 0.449 160 C N -0.763 118.469 119.300 -0.113 0.000 2.485 160 C HA -0.038 4.422 4.460 0.000 0.000 0.278 160 C C 2.981 177.934 174.990 -0.063 0.000 1.356 160 C CA 0.314 59.296 59.018 -0.060 0.000 1.747 160 C CB -0.598 27.122 27.740 -0.033 0.000 2.001 160 C HN 0.490 nan 8.230 nan 0.000 0.501 161 R N 0.872 121.308 120.500 -0.106 0.000 2.062 161 R HA -0.052 4.288 4.340 0.000 0.000 0.226 161 R C 2.418 178.642 176.300 -0.127 0.000 1.125 161 R CA 1.131 57.178 56.100 -0.087 0.000 0.966 161 R CB -0.265 30.001 30.300 -0.057 0.000 0.861 161 R HN 0.244 nan 8.270 nan 0.000 0.433 162 R N 0.624 120.952 120.500 -0.285 0.000 2.080 162 R HA -0.061 4.280 4.340 0.000 0.000 0.236 162 R C 0.380 176.637 176.300 -0.072 0.000 1.137 162 R CA 1.737 57.674 56.100 -0.271 0.000 0.943 162 R CB -0.693 29.251 30.300 -0.593 0.000 0.846 162 R HN 0.293 nan 8.270 nan 0.000 0.431 163 C N 1.856 121.121 119.300 -0.058 0.000 2.484 163 C HA 0.217 4.677 4.460 0.000 0.000 0.494 163 C C 1.238 176.292 174.990 0.107 0.000 1.052 163 C CA -0.965 58.082 59.018 0.049 0.000 1.307 163 C CB -2.209 25.535 27.740 0.007 0.000 1.464 163 C HN 0.623 nan 8.230 nan 0.000 0.564 164 Y N 0.129 120.390 120.300 -0.064 0.000 2.421 164 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 164 Y C 2.341 178.212 175.900 -0.048 0.000 1.136 164 Y CA 0.605 58.672 58.100 -0.055 0.000 1.255 164 Y CB -0.344 38.086 38.460 -0.049 0.000 0.991 164 Y HN 0.349 nan 8.280 nan 0.000 0.552 165 R N 1.009 121.259 120.500 -0.417 0.000 2.339 165 R HA 0.157 4.497 4.340 0.000 0.000 0.199 165 R C -0.153 176.037 176.300 -0.184 0.000 1.018 165 R CA 0.230 56.087 56.100 -0.404 0.000 1.036 165 R CB -0.113 29.971 30.300 -0.360 0.000 0.899 165 R HN 0.401 nan 8.270 nan 0.000 0.473 166 L N 1.766 122.928 121.223 -0.101 0.000 2.494 166 L HA 0.184 4.525 4.340 0.000 0.000 0.251 166 L C 0.617 177.444 176.870 -0.071 0.000 1.119 166 L CA -0.531 54.279 54.840 -0.048 0.000 1.026 166 L CB 1.085 43.156 42.059 0.019 0.000 1.370 166 L HN -0.054 nan 8.230 nan 0.000 0.426 167 K N -0.504 119.795 120.400 -0.169 0.000 2.097 167 K HA -0.082 4.238 4.320 0.000 0.000 0.206 167 K C 0.618 177.101 176.600 -0.194 0.000 1.049 167 K CA 1.152 57.305 56.287 -0.223 0.000 0.933 167 K CB -0.175 32.112 32.500 -0.354 0.000 0.717 167 K HN 0.490 nan 8.250 nan 0.000 0.442 168 H N 0.635 119.707 119.070 0.004 0.000 2.998 168 H HA 0.278 4.834 4.556 0.000 0.000 0.241 168 H C -0.527 174.814 175.328 0.021 0.000 1.852 168 H CA -0.302 55.753 56.048 0.011 0.000 1.419 168 H CB -0.748 29.023 29.762 0.015 0.000 1.793 168 H HN -0.044 nan 8.280 nan 0.000 0.553 169 L N 1.253 122.532 121.223 0.092 0.000 2.620 169 L HA 0.246 4.586 4.340 0.000 0.000 0.261 169 L C -0.417 176.458 176.870 0.009 0.000 0.978 169 L CA -0.191 54.681 54.840 0.054 0.000 0.897 169 L CB 1.756 43.846 42.059 0.051 0.000 1.207 169 L HN 0.121 nan 8.230 nan 0.000 0.425 170 S N 4.580 120.272 115.700 -0.013 0.000 2.592 170 S HA 0.372 4.842 4.470 0.000 0.000 0.271 170 S C -1.698 172.856 174.600 -0.076 0.000 1.326 170 S CA -0.923 57.254 58.200 -0.038 0.000 1.024 170 S CB 1.241 64.416 63.200 -0.042 0.000 0.921 170 S HN 0.581 nan 8.310 nan 0.000 0.527 171 P HA -0.069 nan 4.420 nan 0.000 0.220 171 P C 1.349 178.581 177.300 -0.114 0.000 1.148 171 P CA 1.108 64.164 63.100 -0.072 0.000 0.803 171 P CB -0.206 31.466 31.700 -0.047 0.000 0.782 172 T N -4.849 109.630 114.554 -0.125 0.000 3.088 172 T HA -0.036 4.314 4.350 0.000 0.000 0.259 172 T C 1.290 175.822 174.700 -0.280 0.000 1.122 172 T CA 0.535 62.542 62.100 -0.154 0.000 1.095 172 T CB -0.692 68.111 68.868 -0.109 0.000 0.930 172 T HN -0.021 nan 8.240 nan 0.000 0.508 173 D N 2.785 122.964 120.400 -0.368 0.000 2.084 173 D HA -0.008 4.632 4.640 0.000 0.000 0.196 173 D C -0.541 174.938 176.300 -1.368 0.000 0.985 173 D CA 0.985 54.566 54.000 -0.698 0.000 0.826 173 D CB -1.573 38.913 40.800 -0.523 0.000 0.978 173 D HN 0.353 nan 8.370 nan 0.000 0.456 174 P HA -0.100 nan 4.420 nan 0.000 0.216 174 P C 1.852 178.967 177.300 -0.310 0.000 1.153 174 P CA 0.683 63.392 63.100 -0.652 0.000 0.858 174 P CB 0.044 31.659 31.700 -0.142 0.000 0.789 175 V N -0.084 119.680 119.914 -0.249 0.000 2.407 175 V HA -0.234 3.886 4.120 0.000 0.000 0.248 175 V C 2.466 178.494 176.094 -0.109 0.000 1.055 175 V CA 1.860 64.094 62.300 -0.109 0.000 1.049 175 V CB -1.411 30.359 31.823 -0.089 0.000 0.662 175 V HN 0.081 nan 8.190 nan 0.000 0.455 176 L N -0.544 120.530 121.223 -0.250 0.000 2.042 176 L HA -0.146 4.194 4.340 0.000 0.000 0.210 176 L C 2.237 179.109 176.870 0.004 0.000 1.076 176 L CA 2.161 56.904 54.840 -0.162 0.000 0.749 176 L CB -0.831 41.080 42.059 -0.247 0.000 0.893 176 L HN 0.322 nan 8.230 nan 0.000 0.432 177 W N 0.098 121.414 121.300 0.027 0.000 2.381 177 W HA -0.024 4.636 4.660 -0.000 0.000 0.301 177 W C 2.500 179.032 176.519 0.021 0.000 1.205 177 W CA 0.873 58.227 57.345 0.015 0.000 1.285 177 W CB -1.129 28.342 29.460 0.018 0.000 1.133 177 W HN 0.244 nan 8.180 nan 0.000 0.521 178 L N -0.086 121.294 121.223 0.262 0.000 2.141 178 L HA -0.140 4.200 4.340 0.000 0.000 0.209 178 L C 2.619 179.590 176.870 0.169 0.000 1.094 178 L CA 1.056 56.026 54.840 0.216 0.000 0.763 178 L CB -0.740 41.445 42.059 0.210 0.000 0.908 178 L HN -0.175 nan 8.230 nan 0.000 0.437 179 R N -0.345 120.230 120.500 0.124 0.000 2.115 179 R HA -0.078 4.262 4.340 0.000 0.000 0.226 179 R C 2.638 178.993 176.300 0.092 0.000 1.100 179 R CA 1.241 57.401 56.100 0.101 0.000 0.980 179 R CB -0.527 29.812 30.300 0.064 0.000 0.875 179 R HN 0.217 nan 8.270 nan 0.000 0.445 180 S N -0.796 114.961 115.700 0.095 0.000 2.371 180 S HA -0.049 4.421 4.470 0.000 0.000 0.224 180 S C 1.866 176.475 174.600 0.015 0.000 1.029 180 S CA 1.213 59.454 58.200 0.068 0.000 0.978 180 S CB -0.200 63.059 63.200 0.099 0.000 0.833 180 S HN 0.092 nan 8.310 nan 0.000 0.466 181 V N 1.832 121.735 119.914 -0.019 0.000 2.295 181 V HA -0.151 3.969 4.120 0.000 0.000 0.246 181 V C 2.414 178.453 176.094 -0.092 0.000 1.049 181 V CA 2.387 64.576 62.300 -0.184 0.000 1.024 181 V CB -0.886 30.748 31.823 -0.315 0.000 0.648 181 V HN 0.545 nan 8.190 nan 0.000 0.447 182 D N -0.556 119.897 120.400 0.088 0.000 2.178 182 D HA -0.167 4.473 4.640 0.000 0.000 0.202 182 D C 2.363 178.758 176.300 0.159 0.000 0.974 182 D CA 1.004 55.133 54.000 0.216 0.000 0.841 182 D CB -0.131 40.833 40.800 0.275 0.000 0.953 182 D HN 0.221 nan 8.370 nan 0.000 0.478 183 R N 0.016 120.579 120.500 0.105 0.000 2.062 183 R HA -0.091 4.249 4.340 0.000 0.000 0.229 183 R C 2.171 178.522 176.300 0.085 0.000 1.128 183 R CA 1.593 57.748 56.100 0.092 0.000 0.960 183 R CB -0.452 29.890 30.300 0.071 0.000 0.855 183 R HN 0.219 nan 8.270 nan 0.000 0.432 184 S N 0.106 115.838 115.700 0.053 0.000 2.453 184 S HA -0.047 4.423 4.470 0.000 0.000 0.231 184 S C 2.041 176.699 174.600 0.098 0.000 1.005 184 S CA 0.533 58.763 58.200 0.050 0.000 0.949 184 S CB -0.127 63.069 63.200 -0.007 0.000 0.774 184 S HN 0.352 nan 8.310 nan 0.000 0.510 185 L N 0.411 121.696 121.223 0.104 0.000 2.044 185 L HA 0.129 4.469 4.340 0.000 0.000 0.205 185 L C 2.656 179.695 176.870 0.281 0.000 1.075 185 L CA 0.963 55.930 54.840 0.212 0.000 0.747 185 L CB -0.443 41.740 42.059 0.205 0.000 0.903 185 L HN 0.309 nan 8.230 nan 0.000 0.435 186 L N -0.516 120.838 121.223 0.218 0.000 2.042 186 L HA -0.260 4.080 4.340 0.000 0.000 0.210 186 L C 2.346 179.305 176.870 0.148 0.000 1.076 186 L CA 1.414 56.364 54.840 0.184 0.000 0.749 186 L CB -0.130 42.020 42.059 0.152 0.000 0.893 186 L HN 0.291 nan 8.230 nan 0.000 0.432 187 L N -1.680 119.625 121.223 0.136 0.000 2.209 187 L HA -0.126 4.214 4.340 0.000 0.000 0.207 187 L C 2.371 179.313 176.870 0.119 0.000 1.094 187 L CA 0.623 55.526 54.840 0.106 0.000 0.790 187 L CB -0.270 41.840 42.059 0.086 0.000 0.932 187 L HN 0.296 nan 8.230 nan 0.000 0.447 188 Q N 0.050 119.964 119.800 0.190 0.000 2.378 188 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 188 Q C 1.163 177.243 176.000 0.133 0.000 0.954 188 Q CA 0.785 56.734 55.803 0.245 0.000 0.901 188 Q CB 0.313 29.324 28.738 0.455 0.000 0.981 188 Q HN 0.608 nan 8.270 nan 0.000 0.483 189 G N -0.457 108.422 108.800 0.132 0.000 2.131 189 G HA2 -0.178 3.782 3.960 0.000 0.000 0.201 189 G HA3 -0.178 3.782 3.960 0.000 0.000 0.201 189 G C -0.256 174.582 174.900 -0.102 0.000 1.000 189 G CA 0.027 45.111 45.100 -0.026 0.000 0.680 189 G HN 0.373 nan 8.290 nan 0.000 0.514 190 W N 1.190 122.535 121.300 0.074 0.000 3.353 190 W HA 0.493 5.153 4.660 0.000 0.000 0.304 190 W C 1.191 177.777 176.519 0.111 0.000 1.273 190 W CA 0.474 57.865 57.345 0.076 0.000 1.773 190 W CB 0.259 29.782 29.460 0.105 0.000 1.095 190 W HN 0.695 nan 8.180 nan 0.000 0.676 191 Q N -1.929 118.045 119.800 0.291 0.000 2.647 191 Q HA 0.232 4.572 4.340 0.000 0.000 0.283 191 Q C -0.886 175.217 176.000 0.172 0.000 0.943 191 Q CA -0.700 55.252 55.803 0.247 0.000 0.813 191 Q CB 1.374 30.335 28.738 0.372 0.000 1.477 191 Q HN -0.225 nan 8.270 nan 0.000 0.393 192 D N -0.161 120.322 120.400 0.138 0.000 2.366 192 D HA 0.147 4.787 4.640 0.000 0.000 0.205 192 D C -0.374 175.988 176.300 0.103 0.000 1.022 192 D CA 0.859 54.918 54.000 0.098 0.000 0.868 192 D CB 0.758 41.597 40.800 0.065 0.000 0.953 192 D HN 0.336 nan 8.370 nan 0.000 0.514 193 Q N -0.647 119.233 119.800 0.132 0.000 2.456 193 Q HA 0.532 4.873 4.340 0.000 0.000 0.284 193 Q C -0.251 175.850 176.000 0.168 0.000 1.061 193 Q CA -0.836 55.040 55.803 0.122 0.000 0.799 193 Q CB 2.541 31.331 28.738 0.087 0.000 1.445 193 Q HN 0.105 nan 8.270 nan 0.000 0.411 194 G N 0.314 109.200 108.800 0.143 0.000 2.441 194 G HA2 0.097 4.057 3.960 0.000 0.000 0.243 194 G HA3 0.097 4.057 3.960 0.000 0.000 0.243 194 G C -0.073 174.923 174.900 0.161 0.000 1.281 194 G CA 0.010 45.213 45.100 0.172 0.000 0.854 194 G HN 0.624 nan 8.290 nan 0.000 0.560 195 F N 2.378 122.339 119.950 0.018 0.000 2.416 195 F HA 0.240 4.767 4.527 0.000 0.000 0.296 195 F C 1.363 177.085 175.800 -0.130 0.000 1.099 195 F CA -0.257 57.648 58.000 -0.158 0.000 1.427 195 F CB 0.290 38.939 39.000 -0.584 0.000 1.079 195 F HN 0.157 nan 8.300 nan 0.000 0.536 196 I N 3.502 124.055 120.570 -0.029 0.000 2.471 196 I HA 0.075 4.246 4.170 0.000 0.000 0.294 196 I C 0.362 176.409 176.117 -0.117 0.000 1.123 196 I CA 0.446 61.707 61.300 -0.064 0.000 1.336 196 I CB -1.325 36.724 38.000 0.083 0.000 1.430 196 I HN 0.168 nan 8.210 nan 0.000 0.533 197 T N 3.972 118.405 114.554 -0.202 0.000 2.865 197 T HA 0.483 4.833 4.350 0.000 0.000 0.294 197 T C -2.122 172.542 174.700 -0.060 0.000 1.119 197 T CA -1.736 60.288 62.100 -0.127 0.000 1.007 197 T CB 2.160 70.921 68.868 -0.178 0.000 1.225 197 T HN 0.064 nan 8.240 nan 0.000 0.515 198 P HA -0.151 nan 4.420 nan 0.000 0.216 198 P C 1.676 179.053 177.300 0.127 0.000 1.157 198 P CA 2.129 65.274 63.100 0.076 0.000 0.880 198 P CB -0.331 31.414 31.700 0.075 0.000 0.791 199 A N -0.735 122.147 122.820 0.104 0.000 1.898 199 A HA -0.196 4.124 4.320 0.000 0.000 0.216 199 A C 2.108 179.802 177.584 0.184 0.000 1.181 199 A CA 1.833 54.010 52.037 0.232 0.000 0.620 199 A CB -1.306 17.712 19.000 0.030 0.000 0.819 199 A HN 0.141 nan 8.150 nan 0.000 0.442 200 N N -0.105 118.566 118.700 -0.048 0.000 2.409 200 N HA -0.042 4.698 4.740 0.000 0.000 0.179 200 N C 1.582 177.143 175.510 0.085 0.000 1.032 200 N CA 1.161 54.135 53.050 -0.126 0.000 0.898 200 N CB -0.192 37.803 38.487 -0.819 0.000 0.971 200 N HN 0.267 nan 8.380 nan 0.000 0.441 201 V N 0.533 120.494 119.914 0.078 0.000 2.358 201 V HA -0.127 3.993 4.120 0.000 0.000 0.246 201 V C 2.363 178.569 176.094 0.187 0.000 1.047 201 V CA 1.006 63.386 62.300 0.133 0.000 1.035 201 V CB -0.355 31.516 31.823 0.080 0.000 0.658 201 V HN 0.030 nan 8.190 nan 0.000 0.452 202 V N -0.582 119.448 119.914 0.193 0.000 2.295 202 V HA -0.273 3.847 4.120 0.000 0.000 0.246 202 V C 2.159 178.390 176.094 0.228 0.000 1.049 202 V CA 2.398 64.810 62.300 0.186 0.000 1.024 202 V CB -0.759 31.110 31.823 0.076 0.000 0.648 202 V HN 0.544 nan 8.190 nan 0.000 0.447 203 F N 0.403 120.446 119.950 0.155 0.000 2.095 203 F HA -0.251 4.276 4.527 0.000 0.000 0.298 203 F C 2.148 178.012 175.800 0.107 0.000 1.104 203 F CA 2.111 60.189 58.000 0.131 0.000 1.232 203 F CB -0.253 38.842 39.000 0.158 0.000 0.987 203 F HN 0.139 nan 8.300 nan 0.000 0.475 204 L N -0.258 121.186 121.223 0.369 0.000 2.046 204 L HA -0.223 4.117 4.340 0.000 0.000 0.208 204 L C 2.204 179.155 176.870 0.135 0.000 1.077 204 L CA 2.018 57.024 54.840 0.277 0.000 0.747 204 L CB -1.451 40.803 42.059 0.326 0.000 0.896 204 L HN 0.406 nan 8.230 nan 0.000 0.432 205 Y N -0.886 119.413 120.300 -0.002 0.000 2.242 205 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 205 Y C 2.485 178.270 175.900 -0.192 0.000 1.137 205 Y CA 2.066 60.099 58.100 -0.111 0.000 1.181 205 Y CB -0.344 38.017 38.460 -0.164 0.000 0.989 205 Y HN 0.239 nan 8.280 nan 0.000 0.527 206 M N -0.166 119.186 119.600 -0.413 0.000 2.159 206 M HA -0.191 4.289 4.480 0.000 0.000 0.263 206 M C 1.860 177.913 176.300 -0.412 0.000 1.063 206 M CA 1.676 56.666 55.300 -0.516 0.000 1.110 206 M CB -0.573 31.794 32.600 -0.389 0.000 1.374 206 M HN 0.515 nan 8.290 nan 0.000 0.411 207 L N -1.067 119.959 121.223 -0.327 0.000 2.072 207 L HA -0.236 4.104 4.340 0.000 0.000 0.205 207 L C 2.546 179.341 176.870 -0.125 0.000 1.079 207 L CA 0.902 55.613 54.840 -0.215 0.000 0.752 207 L CB -0.679 41.294 42.059 -0.143 0.000 0.906 207 L HN 0.364 nan 8.230 nan 0.000 0.436 208 C N 0.233 119.482 119.300 -0.084 0.000 2.440 208 C HA -0.123 4.337 4.460 0.000 0.000 0.278 208 C C 2.844 177.878 174.990 0.074 0.000 1.295 208 C CA 0.955 60.008 59.018 0.059 0.000 1.738 208 C CB -0.916 26.949 27.740 0.209 0.000 1.987 208 C HN 0.565 nan 8.230 nan 0.000 0.492 209 R N 0.738 121.119 120.500 -0.197 0.000 2.189 209 R HA 0.012 4.352 4.340 0.000 0.000 0.218 209 R C 0.889 177.160 176.300 -0.047 0.000 1.074 209 R CA 1.800 57.800 56.100 -0.167 0.000 0.991 209 R CB -0.455 29.402 30.300 -0.738 0.000 0.883 209 R HN 0.304 nan 8.270 nan 0.000 0.457 210 D N -0.545 119.798 120.400 -0.094 0.000 2.360 210 D HA 0.101 4.742 4.640 0.000 0.000 0.210 210 D C 1.067 177.354 176.300 -0.021 0.000 1.047 210 D CA 0.288 54.253 54.000 -0.058 0.000 0.854 210 D CB 1.002 41.747 40.800 -0.091 0.000 0.936 210 D HN 0.132 nan 8.370 nan 0.000 0.514 211 V N 0.052 119.966 119.914 -0.000 0.000 3.137 211 V HA 0.200 4.320 4.120 0.000 0.000 0.236 211 V C 0.768 176.876 176.094 0.024 0.000 1.260 211 V CA -0.029 62.273 62.300 0.002 0.000 1.244 211 V CB 0.821 32.635 31.823 -0.014 0.000 1.016 211 V HN -0.012 nan 8.190 nan 0.000 0.477 212 I N 1.829 122.434 120.570 0.058 0.000 2.494 212 I HA 0.120 4.290 4.170 0.000 0.000 0.289 212 I C 0.838 176.983 176.117 0.046 0.000 1.106 212 I CA 0.590 61.923 61.300 0.056 0.000 1.369 212 I CB 0.719 38.770 38.000 0.084 0.000 1.410 212 I HN 0.120 nan 8.210 nan 0.000 0.523 213 S N 3.998 119.717 115.700 0.031 0.000 2.573 213 S HA 0.008 4.478 4.470 0.000 0.000 0.277 213 S C 1.446 176.069 174.600 0.039 0.000 1.346 213 S CA -0.101 58.119 58.200 0.033 0.000 1.034 213 S CB 0.755 63.972 63.200 0.030 0.000 0.879 213 S HN 0.782 nan 8.310 nan 0.000 0.528 214 S N 1.835 117.566 115.700 0.051 0.000 2.561 214 S HA 0.110 4.580 4.470 0.000 0.000 0.225 214 S C 0.029 174.750 174.600 0.201 0.000 0.977 214 S CA 0.130 58.381 58.200 0.085 0.000 0.926 214 S CB -0.155 63.063 63.200 0.030 0.000 0.769 214 S HN 0.720 nan 8.310 nan 0.000 0.533 215 E N 1.880 122.158 120.200 0.130 0.000 2.751 215 E HA 0.365 4.715 4.350 0.000 0.000 0.219 215 E C -1.351 175.270 176.600 0.034 0.000 1.060 215 E CA -0.320 56.140 56.400 0.099 0.000 0.893 215 E CB 1.305 31.058 29.700 0.089 0.000 1.300 215 E HN 0.157 nan 8.360 nan 0.000 0.433 216 V N 1.670 121.595 119.914 0.017 0.000 2.304 216 V HA 0.217 4.337 4.120 0.000 0.000 0.269 216 V C 1.437 177.523 176.094 -0.012 0.000 1.036 216 V CA -0.131 62.173 62.300 0.008 0.000 0.840 216 V CB 1.290 33.124 31.823 0.018 0.000 1.036 216 V HN 0.701 nan 8.190 nan 0.000 0.466 217 G N 3.965 112.761 108.800 -0.008 0.000 2.471 217 G HA2 0.002 3.962 3.960 0.000 0.000 0.219 217 G HA3 0.002 3.962 3.960 0.000 0.000 0.219 217 G C 0.585 175.484 174.900 -0.002 0.000 1.125 217 G CA 0.874 45.964 45.100 -0.016 0.000 0.775 217 G HN 0.754 nan 8.290 nan 0.000 0.548 218 S N -1.498 114.215 115.700 0.021 0.000 2.588 218 S HA 0.403 4.873 4.470 0.000 0.000 0.275 218 S C -0.079 174.556 174.600 0.058 0.000 1.130 218 S CA -0.459 57.767 58.200 0.044 0.000 0.855 218 S CB 2.154 65.392 63.200 0.065 0.000 1.116 218 S HN -0.090 nan 8.310 nan 0.000 0.472 219 D N 0.249 120.696 120.400 0.077 0.000 2.144 219 D HA -0.156 4.484 4.640 0.000 0.000 0.199 219 D C 1.621 177.939 176.300 0.030 0.000 0.984 219 D CA 1.559 55.613 54.000 0.091 0.000 0.834 219 D CB -0.224 40.651 40.800 0.124 0.000 0.955 219 D HN 0.759 nan 8.370 nan 0.000 0.465 220 H N 0.421 119.459 119.070 -0.053 0.000 2.319 220 H HA -0.141 4.415 4.556 0.000 0.000 0.297 220 H C 1.988 177.256 175.328 -0.100 0.000 1.097 220 H CA 1.736 57.726 56.048 -0.096 0.000 1.285 220 H CB 0.161 29.884 29.762 -0.065 0.000 1.368 220 H HN 0.277 nan 8.280 nan 0.000 0.495 221 E N 0.032 120.192 120.200 -0.067 0.000 2.077 221 E HA -0.153 4.197 4.350 0.000 0.000 0.193 221 E C 2.430 178.959 176.600 -0.119 0.000 0.989 221 E CA 0.763 57.101 56.400 -0.104 0.000 0.800 221 E CB -0.012 29.684 29.700 -0.007 0.000 0.746 221 E HN 0.300 nan 8.360 nan 0.000 0.452 222 L N 1.512 122.695 121.223 -0.066 0.000 2.042 222 L HA -0.242 4.098 4.340 0.000 0.000 0.210 222 L C 2.242 179.066 176.870 -0.077 0.000 1.076 222 L CA 1.870 56.705 54.840 -0.008 0.000 0.749 222 L CB -0.615 41.508 42.059 0.108 0.000 0.893 222 L HN 0.168 nan 8.230 nan 0.000 0.432 223 Q N -1.192 118.430 119.800 -0.296 0.000 2.084 223 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 223 Q C 2.195 178.041 176.000 -0.256 0.000 0.978 223 Q CA 1.634 57.167 55.803 -0.451 0.000 0.844 223 Q CB -0.196 28.063 28.738 -0.797 0.000 0.898 223 Q HN 0.702 nan 8.270 nan 0.000 0.426 224 A N -0.210 122.441 122.820 -0.281 0.000 1.902 224 A HA -0.150 4.170 4.320 0.000 0.000 0.217 224 A C 2.168 179.697 177.584 -0.092 0.000 1.181 224 A CA 1.556 53.480 52.037 -0.188 0.000 0.623 224 A CB -0.567 18.289 19.000 -0.240 0.000 0.818 224 A HN 0.265 nan 8.150 nan 0.000 0.443 225 V N -0.584 119.282 119.914 -0.079 0.000 2.407 225 V HA -0.158 3.962 4.120 0.000 0.000 0.245 225 V C 2.441 178.540 176.094 0.008 0.000 1.041 225 V CA 1.676 63.947 62.300 -0.048 0.000 1.040 225 V CB -0.757 31.054 31.823 -0.021 0.000 0.671 225 V HN 0.553 nan 8.190 nan 0.000 0.455 226 L N -0.479 120.779 121.223 0.057 0.000 2.093 226 L HA -0.072 4.268 4.340 0.000 0.000 0.208 226 L C 2.085 179.062 176.870 0.177 0.000 1.085 226 L CA 1.828 56.752 54.840 0.141 0.000 0.755 226 L CB -0.454 41.728 42.059 0.205 0.000 0.904 226 L HN 0.163 nan 8.230 nan 0.000 0.435 227 L N -0.963 120.352 121.223 0.153 0.000 2.291 227 L HA -0.076 4.264 4.340 0.000 0.000 0.214 227 L C 2.330 179.406 176.870 0.343 0.000 1.120 227 L CA 1.637 56.639 54.840 0.271 0.000 0.799 227 L CB -1.184 40.989 42.059 0.190 0.000 0.925 227 L HN 0.268 nan 8.230 nan 0.000 0.446 228 T N -2.079 112.536 114.554 0.102 0.000 2.770 228 T HA -0.157 4.193 4.350 0.000 0.000 0.263 228 T C 2.035 176.731 174.700 -0.007 0.000 1.039 228 T CA 1.481 63.479 62.100 -0.170 0.000 1.142 228 T CB -0.402 68.185 68.868 -0.469 0.000 0.868 228 T HN 0.355 nan 8.240 nan 0.000 0.435 229 C N 1.117 120.450 119.300 0.056 0.000 2.425 229 C HA 0.040 4.501 4.460 0.000 0.000 0.277 229 C C 2.609 177.722 174.990 0.206 0.000 1.280 229 C CA 0.134 59.216 59.018 0.107 0.000 1.744 229 C CB -1.319 26.488 27.740 0.111 0.000 1.989 229 C HN 0.439 nan 8.230 nan 0.000 0.491 230 L N -0.261 121.131 121.223 0.283 0.000 2.056 230 L HA -0.094 4.246 4.340 0.000 0.000 0.207 230 L C 2.306 179.365 176.870 0.314 0.000 1.078 230 L CA 1.742 56.827 54.840 0.408 0.000 0.749 230 L CB -1.014 41.363 42.059 0.530 0.000 0.901 230 L HN 0.457 nan 8.230 nan 0.000 0.433 231 Y N -0.500 119.791 120.300 -0.016 0.000 2.165 231 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 231 Y C 2.222 177.993 175.900 -0.215 0.000 1.155 231 Y CA 1.947 59.729 58.100 -0.530 0.000 1.164 231 Y CB -0.213 37.973 38.460 -0.457 0.000 0.978 231 Y HN 0.176 nan 8.280 nan 0.000 0.513 232 L N -1.018 120.227 121.223 0.036 0.000 2.141 232 L HA -0.222 4.118 4.340 0.000 0.000 0.209 232 L C 2.485 179.425 176.870 0.117 0.000 1.094 232 L CA 1.492 56.377 54.840 0.076 0.000 0.763 232 L CB -0.505 41.638 42.059 0.141 0.000 0.908 232 L HN 0.116 nan 8.230 nan 0.000 0.437 233 S N -1.434 114.371 115.700 0.175 0.000 2.368 233 S HA -0.163 4.307 4.470 0.000 0.000 0.224 233 S C 1.863 176.363 174.600 -0.166 0.000 1.029 233 S CA 1.008 59.345 58.200 0.229 0.000 0.988 233 S CB -0.371 63.104 63.200 0.459 0.000 0.838 233 S HN 0.307 nan 8.310 nan 0.000 0.462 234 Y N 2.206 122.070 120.300 -0.726 0.000 2.181 234 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 234 Y C 2.921 178.442 175.900 -0.633 0.000 1.146 234 Y CA 1.218 58.571 58.100 -1.245 0.000 1.164 234 Y CB -0.563 36.921 38.460 -1.626 0.000 0.982 234 Y HN 0.180 nan 8.280 nan 0.000 0.515 235 S N -1.576 113.952 115.700 -0.286 0.000 2.383 235 S HA -0.195 4.275 4.470 0.000 0.000 0.227 235 S C 1.684 176.319 174.600 0.057 0.000 1.026 235 S CA 1.176 59.326 58.200 -0.083 0.000 0.981 235 S CB -0.433 62.681 63.200 -0.144 0.000 0.818 235 S HN 0.561 nan 8.310 nan 0.000 0.472 236 Y N 0.139 120.399 120.300 -0.067 0.000 2.436 236 Y HA 0.239 4.789 4.550 0.000 0.000 0.288 236 Y C 1.783 177.619 175.900 -0.106 0.000 1.112 236 Y CA 0.828 58.902 58.100 -0.043 0.000 1.220 236 Y CB 0.267 38.741 38.460 0.024 0.000 1.073 236 Y HN 0.113 nan 8.280 nan 0.000 0.552 237 M N -0.886 118.689 119.600 -0.041 0.000 2.279 237 M HA 0.288 4.768 4.480 0.000 0.000 0.299 237 M C 1.067 177.436 176.300 0.116 0.000 0.970 237 M CA 0.355 55.620 55.300 -0.059 0.000 1.065 237 M CB -0.136 32.344 32.600 -0.200 0.000 1.669 237 M HN 0.145 nan 8.290 nan 0.000 0.582 238 G N 0.809 109.708 108.800 0.166 0.000 2.653 238 G HA2 0.130 4.090 3.960 0.000 0.000 0.265 238 G HA3 0.130 4.090 3.960 0.000 0.000 0.265 238 G C 0.530 175.581 174.900 0.252 0.000 1.237 238 G CA -0.234 45.038 45.100 0.288 0.000 0.946 238 G HN 0.303 nan 8.290 nan 0.000 0.522 239 N N -0.351 118.523 118.700 0.290 0.000 2.205 239 N HA 0.073 4.813 4.740 0.000 0.000 0.201 239 N C -0.179 175.382 175.510 0.086 0.000 1.128 239 N CA 0.186 53.326 53.050 0.150 0.000 0.867 239 N CB 0.848 39.408 38.487 0.122 0.000 0.996 239 N HN 0.489 nan 8.380 nan 0.000 0.503 240 E N 0.579 120.807 120.200 0.046 0.000 2.202 240 E HA 0.173 4.523 4.350 0.000 0.000 0.272 240 E C 1.353 177.800 176.600 -0.254 0.000 0.951 240 E CA -0.488 55.786 56.400 -0.210 0.000 0.813 240 E CB 2.103 31.507 29.700 -0.494 0.000 1.151 240 E HN 0.097 nan 8.360 nan 0.000 0.398 241 I N -1.526 118.946 120.570 -0.163 0.000 2.500 241 I HA -0.003 4.167 4.170 0.000 0.000 0.252 241 I C 0.499 176.555 176.117 -0.101 0.000 1.142 241 I CA 0.641 61.887 61.300 -0.089 0.000 1.451 241 I CB 0.345 38.320 38.000 -0.041 0.000 1.093 241 I HN -0.011 nan 8.210 nan 0.000 0.430 242 S N -0.233 115.364 115.700 -0.172 0.000 2.502 242 S HA 0.577 5.047 4.470 0.000 0.000 0.304 242 S C -1.217 173.241 174.600 -0.236 0.000 1.097 242 S CA -0.295 57.857 58.200 -0.081 0.000 1.045 242 S CB 1.070 64.304 63.200 0.057 0.000 1.019 242 S HN 0.211 nan 8.310 nan 0.000 0.481 243 Y N 2.666 123.005 120.300 0.065 0.000 2.409 243 Y HA 0.472 5.022 4.550 0.000 0.000 0.343 243 Y C -2.060 173.851 175.900 0.019 0.000 0.973 243 Y CA -2.084 56.023 58.100 0.010 0.000 1.064 243 Y CB 1.348 39.696 38.460 -0.187 0.000 1.207 243 Y HN 0.447 nan 8.280 nan 0.000 0.452 244 P HA 0.072 nan 4.420 nan 0.000 0.274 244 P C 0.240 177.562 177.300 0.036 0.000 1.231 244 P CA -0.358 62.608 63.100 -0.223 0.000 0.790 244 P CB 1.747 32.893 31.700 -0.923 0.000 0.951 245 L N 2.286 123.468 121.223 -0.068 0.000 2.127 245 L HA -0.004 4.336 4.340 0.000 0.000 0.203 245 L C 2.565 179.291 176.870 -0.239 0.000 1.080 245 L CA 1.724 56.410 54.840 -0.257 0.000 0.768 245 L CB -0.863 40.983 42.059 -0.355 0.000 0.924 245 L HN 0.355 nan 8.230 nan 0.000 0.444 246 K N -0.183 120.091 120.400 -0.210 0.000 2.052 246 K HA -0.205 4.115 4.320 0.000 0.000 0.215 246 K C -0.513 175.964 176.600 -0.205 0.000 1.053 246 K CA 2.338 58.504 56.287 -0.202 0.000 0.934 246 K CB -1.141 31.263 32.500 -0.159 0.000 0.717 246 K HN 0.297 nan 8.250 nan 0.000 0.450 247 P HA -0.123 nan 4.420 nan 0.000 0.219 247 P C 0.434 177.477 177.300 -0.428 0.000 1.146 247 P CA 1.196 64.093 63.100 -0.337 0.000 0.808 247 P CB 0.040 31.462 31.700 -0.463 0.000 0.779 248 F N -2.255 117.544 119.950 -0.251 0.000 2.765 248 F HA 0.182 4.709 4.527 0.000 0.000 0.302 248 F C 0.947 176.551 175.800 -0.325 0.000 1.111 248 F CA -0.215 57.660 58.000 -0.208 0.000 1.359 248 F CB -0.249 38.685 39.000 -0.111 0.000 1.097 248 F HN -0.153 nan 8.300 nan 0.000 0.577 249 L N 0.529 121.585 121.223 -0.279 0.000 2.272 249 L HA 0.379 4.719 4.340 0.000 0.000 0.289 249 L C 0.672 177.426 176.870 -0.194 0.000 1.032 249 L CA -0.262 54.372 54.840 -0.343 0.000 0.810 249 L CB 1.315 43.120 42.059 -0.424 0.000 1.205 249 L HN 0.054 nan 8.230 nan 0.000 0.422 250 V N -0.088 119.737 119.914 -0.149 0.000 3.426 250 V HA 0.390 4.510 4.120 0.000 0.000 0.279 250 V C 0.720 176.807 176.094 -0.012 0.000 1.544 250 V CA -0.321 61.907 62.300 -0.120 0.000 1.017 250 V CB -0.363 31.324 31.823 -0.227 0.000 0.821 250 V HN 0.661 nan 8.190 nan 0.000 0.432 251 E N 1.062 121.246 120.200 -0.027 0.000 2.392 251 E HA 0.277 4.627 4.350 0.000 0.000 0.256 251 E C 1.112 177.743 176.600 0.051 0.000 1.145 251 E CA 0.622 57.068 56.400 0.077 0.000 0.929 251 E CB 1.425 31.153 29.700 0.048 0.000 0.998 251 E HN 0.296 nan 8.360 nan 0.000 0.442 252 S N 0.444 116.181 115.700 0.062 0.000 2.341 252 S HA -0.067 4.403 4.470 0.000 0.000 0.216 252 S C 0.884 175.488 174.600 0.008 0.000 1.034 252 S CA 0.262 58.472 58.200 0.016 0.000 0.964 252 S CB 0.082 63.284 63.200 0.004 0.000 0.882 252 S HN 0.691 nan 8.310 nan 0.000 0.469 253 C N 3.667 122.981 119.300 0.023 0.000 2.527 253 C HA 0.553 5.013 4.460 0.000 0.000 0.396 253 C C 1.708 176.720 174.990 0.036 0.000 1.289 253 C CA -0.697 58.339 59.018 0.030 0.000 2.047 253 C CB 0.550 28.312 27.740 0.038 0.000 2.568 253 C HN 0.714 nan 8.230 nan 0.000 0.573 254 K N 2.939 123.370 120.400 0.052 0.000 2.044 254 K HA -0.119 4.202 4.320 0.000 0.000 0.204 254 K C 1.847 178.556 176.600 0.180 0.000 1.049 254 K CA 1.805 58.136 56.287 0.074 0.000 0.945 254 K CB -0.507 32.071 32.500 0.130 0.000 0.724 254 K HN 0.948 nan 8.250 nan 0.000 0.440 255 E N 0.572 120.888 120.200 0.194 0.000 2.171 255 E HA -0.212 4.138 4.350 0.000 0.000 0.197 255 E C 1.645 178.349 176.600 0.172 0.000 0.997 255 E CA 1.202 57.731 56.400 0.216 0.000 0.810 255 E CB -0.068 29.710 29.700 0.131 0.000 0.738 255 E HN 0.448 nan 8.360 nan 0.000 0.467 256 A N 0.557 123.443 122.820 0.110 0.000 1.898 256 A HA -0.140 4.180 4.320 0.000 0.000 0.216 256 A C 1.979 179.583 177.584 0.033 0.000 1.181 256 A CA 1.087 53.162 52.037 0.064 0.000 0.620 256 A CB -0.886 18.141 19.000 0.045 0.000 0.819 256 A HN 0.466 nan 8.150 nan 0.000 0.442 257 F N -0.843 119.016 119.950 -0.153 0.000 2.095 257 F HA -0.215 4.312 4.527 0.000 0.000 0.298 257 F C 2.008 177.618 175.800 -0.316 0.000 1.104 257 F CA 1.961 59.766 58.000 -0.326 0.000 1.232 257 F CB -0.304 38.349 39.000 -0.579 0.000 0.987 257 F HN 0.414 nan 8.300 nan 0.000 0.475 258 W N 0.319 121.706 121.300 0.145 0.000 2.418 258 W HA -0.133 4.527 4.660 -0.000 0.000 0.292 258 W C 2.357 178.864 176.519 -0.022 0.000 1.213 258 W CA 0.721 58.104 57.345 0.064 0.000 1.283 258 W CB -0.482 29.029 29.460 0.085 0.000 1.119 258 W HN -0.104 nan 8.180 nan 0.000 0.542 259 D N -0.197 120.320 120.400 0.194 0.000 2.219 259 D HA -0.122 4.518 4.640 0.000 0.000 0.205 259 D C 2.111 178.422 176.300 0.018 0.000 0.970 259 D CA 0.942 55.000 54.000 0.097 0.000 0.851 259 D CB -0.133 40.713 40.800 0.076 0.000 0.943 259 D HN 0.102 nan 8.370 nan 0.000 0.488 260 R N -0.141 120.322 120.500 -0.062 0.000 2.093 260 R HA -0.040 4.300 4.340 0.000 0.000 0.224 260 R C 2.353 178.573 176.300 -0.133 0.000 1.101 260 R CA 0.492 56.520 56.100 -0.121 0.000 0.979 260 R CB -0.309 29.869 30.300 -0.204 0.000 0.877 260 R HN 0.196 nan 8.270 nan 0.000 0.441 261 C N 0.805 120.001 119.300 -0.174 0.000 2.398 261 C HA -0.128 4.332 4.460 0.000 0.000 0.276 261 C C 2.649 177.656 174.990 0.028 0.000 1.222 261 C CA 0.736 59.710 59.018 -0.073 0.000 1.746 261 C CB -0.981 26.779 27.740 0.032 0.000 2.039 261 C HN 0.475 nan 8.230 nan 0.000 0.470 262 L N -0.170 121.090 121.223 0.062 0.000 2.083 262 L HA -0.135 4.205 4.340 0.000 0.000 0.209 262 L C 2.697 179.585 176.870 0.031 0.000 1.083 262 L CA 1.500 56.379 54.840 0.065 0.000 0.752 262 L CB -0.857 41.246 42.059 0.074 0.000 0.899 262 L HN 0.335 nan 8.230 nan 0.000 0.433 263 S N -0.639 115.067 115.700 0.009 0.000 2.406 263 S HA -0.077 4.393 4.470 0.000 0.000 0.228 263 S C 1.921 176.513 174.600 -0.012 0.000 1.020 263 S CA 0.578 58.777 58.200 -0.002 0.000 0.965 263 S CB 0.094 63.288 63.200 -0.011 0.000 0.798 263 S HN 0.155 nan 8.310 nan 0.000 0.488 264 V N 1.684 121.585 119.914 -0.022 0.000 2.548 264 V HA -0.074 4.046 4.120 0.000 0.000 0.249 264 V C 2.004 178.087 176.094 -0.019 0.000 1.055 264 V CA 1.278 63.561 62.300 -0.029 0.000 1.065 264 V CB -0.507 31.292 31.823 -0.041 0.000 0.681 264 V HN 0.468 nan 8.190 nan 0.000 0.462 265 I N 0.496 121.069 120.570 0.005 0.000 2.252 265 I HA -0.229 3.941 4.170 0.000 0.000 0.245 265 I C 2.422 178.544 176.117 0.008 0.000 1.102 265 I CA 1.671 62.981 61.300 0.018 0.000 1.385 265 I CB -0.414 37.620 38.000 0.056 0.000 1.064 265 I HN 0.359 nan 8.210 nan 0.000 0.414 266 N N 0.868 119.573 118.700 0.009 0.000 2.104 266 N HA -0.210 4.530 4.740 0.000 0.000 0.190 266 N C 1.655 177.161 175.510 -0.007 0.000 1.024 266 N CA 1.338 54.392 53.050 0.006 0.000 0.853 266 N CB -0.087 38.404 38.487 0.007 0.000 1.008 266 N HN 0.171 nan 8.380 nan 0.000 0.424 267 L N -0.574 120.639 121.223 -0.017 0.000 2.162 267 L HA 0.199 4.539 4.340 0.000 0.000 0.205 267 L C 1.306 178.152 176.870 -0.040 0.000 1.086 267 L CA 1.307 56.130 54.840 -0.027 0.000 0.778 267 L CB -0.093 41.947 42.059 -0.031 0.000 0.928 267 L HN 0.175 nan 8.230 nan 0.000 0.446 268 M N -1.576 117.994 119.600 -0.051 0.000 2.313 268 M HA 0.196 4.676 4.480 0.000 0.000 0.273 268 M C 2.087 178.333 176.300 -0.089 0.000 1.049 268 M CA 0.703 55.954 55.300 -0.082 0.000 1.004 268 M CB -0.532 31.998 32.600 -0.117 0.000 1.461 268 M HN 0.412 nan 8.290 nan 0.000 0.514 269 S N 0.726 116.395 115.700 -0.051 0.000 2.368 269 S HA -0.128 4.343 4.470 0.000 0.000 0.225 269 S C 2.053 176.644 174.600 -0.015 0.000 1.030 269 S CA 1.848 60.027 58.200 -0.034 0.000 0.999 269 S CB -0.615 62.597 63.200 0.021 0.000 0.844 269 S HN 0.538 nan 8.310 nan 0.000 0.459 270 S N 2.130 117.823 115.700 -0.011 0.000 2.383 270 S HA -0.013 4.457 4.470 0.000 0.000 0.227 270 S C 1.827 176.426 174.600 -0.002 0.000 1.026 270 S CA 0.905 59.105 58.200 0.000 0.000 0.981 270 S CB -0.537 62.653 63.200 -0.017 0.000 0.818 270 S HN 0.617 nan 8.310 nan 0.000 0.472 271 K N 0.637 121.022 120.400 -0.026 0.000 2.148 271 K HA 0.150 4.470 4.320 0.000 0.000 0.204 271 K C 2.213 178.847 176.600 0.056 0.000 1.050 271 K CA 1.398 57.699 56.287 0.023 0.000 0.942 271 K CB -0.323 32.181 32.500 0.007 0.000 0.724 271 K HN 0.405 nan 8.250 nan 0.000 0.446 272 M N 0.248 119.801 119.600 -0.077 0.000 2.159 272 M HA -0.160 4.320 4.480 0.000 0.000 0.263 272 M C 2.071 178.470 176.300 0.166 0.000 1.063 272 M CA 1.171 56.391 55.300 -0.134 0.000 1.110 272 M CB -0.158 32.079 32.600 -0.604 0.000 1.374 272 M HN 0.099 nan 8.290 nan 0.000 0.411 273 L N 0.119 121.457 121.223 0.191 0.000 2.072 273 L HA -0.132 4.208 4.340 0.000 0.000 0.205 273 L C 2.338 179.344 176.870 0.227 0.000 1.079 273 L CA 1.859 56.868 54.840 0.281 0.000 0.752 273 L CB -0.711 41.473 42.059 0.208 0.000 0.906 273 L HN 0.286 nan 8.230 nan 0.000 0.436 274 Q N -0.641 119.271 119.800 0.185 0.000 2.096 274 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 274 Q C 2.373 178.601 176.000 0.380 0.000 0.982 274 Q CA 2.186 58.102 55.803 0.190 0.000 0.850 274 Q CB -0.251 28.502 28.738 0.024 0.000 0.901 274 Q HN 0.635 nan 8.270 nan 0.000 0.422 275 I N 0.631 121.483 120.570 0.469 0.000 2.493 275 I HA -0.264 3.906 4.170 0.000 0.000 0.254 275 I C 1.578 177.859 176.117 0.275 0.000 1.160 275 I CA 0.865 62.413 61.300 0.413 0.000 1.445 275 I CB -0.001 38.163 38.000 0.273 0.000 1.086 275 I HN 0.257 nan 8.210 nan 0.000 0.433 276 N N 0.829 119.675 118.700 0.244 0.000 2.207 276 N HA -0.049 4.691 4.740 0.000 0.000 0.182 276 N C 1.794 177.348 175.510 0.072 0.000 1.020 276 N CA 1.384 54.505 53.050 0.120 0.000 0.858 276 N CB -0.014 38.566 38.487 0.153 0.000 0.991 276 N HN 0.396 nan 8.380 nan 0.000 0.427 277 A N 0.059 122.946 122.820 0.111 0.000 2.021 277 A HA -0.035 4.285 4.320 0.000 0.000 0.216 277 A C 0.744 178.363 177.584 0.060 0.000 1.163 277 A CA 0.637 52.715 52.037 0.069 0.000 0.676 277 A CB 0.168 19.212 19.000 0.073 0.000 0.818 277 A HN 0.061 nan 8.150 nan 0.000 0.453 278 D N -0.713 119.758 120.400 0.117 0.000 2.472 278 D HA 0.340 4.980 4.640 0.000 0.000 0.234 278 D C -2.172 174.206 176.300 0.130 0.000 1.088 278 D CA -1.969 52.106 54.000 0.124 0.000 0.882 278 D CB 1.378 42.293 40.800 0.192 0.000 1.037 278 D HN -0.004 nan 8.370 nan 0.000 0.520 279 P HA -0.106 nan 4.420 nan 0.000 0.220 279 P C 0.955 178.280 177.300 0.042 0.000 1.148 279 P CA 0.898 63.969 63.100 -0.048 0.000 0.803 279 P CB 0.264 31.831 31.700 -0.221 0.000 0.782 280 H N -2.772 116.398 119.070 0.167 0.000 2.502 280 H HA -0.027 4.529 4.556 0.000 0.000 0.283 280 H C 1.730 177.183 175.328 0.207 0.000 1.015 280 H CA 0.751 56.894 56.048 0.157 0.000 1.298 280 H CB -0.728 29.104 29.762 0.118 0.000 1.411 280 H HN 0.205 nan 8.280 nan 0.000 0.556 281 Y N 0.591 121.014 120.300 0.205 0.000 2.286 281 Y HA -0.124 4.427 4.550 0.000 0.000 0.293 281 Y C 2.259 178.265 175.900 0.176 0.000 1.124 281 Y CA 0.364 58.557 58.100 0.154 0.000 1.178 281 Y CB -0.750 37.782 38.460 0.120 0.000 1.010 281 Y HN -0.005 nan 8.280 nan 0.000 0.536 282 F N 0.906 120.805 119.950 -0.085 0.000 2.126 282 F HA -0.221 4.306 4.527 0.000 0.000 0.299 282 F C 2.149 177.928 175.800 -0.034 0.000 1.096 282 F CA 2.455 60.371 58.000 -0.140 0.000 1.255 282 F CB -0.761 38.205 39.000 -0.057 0.000 0.997 282 F HN 0.008 nan 8.300 nan 0.000 0.479 283 T N 0.015 114.592 114.554 0.039 0.000 2.777 283 T HA -0.243 4.107 4.350 0.000 0.000 0.266 283 T C 1.941 176.667 174.700 0.042 0.000 1.040 283 T CA 1.438 63.567 62.100 0.048 0.000 1.141 283 T CB -0.464 68.507 68.868 0.171 0.000 0.868 283 T HN 0.421 nan 8.240 nan 0.000 0.444 284 Q N 0.617 120.447 119.800 0.049 0.000 2.135 284 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 284 Q C 2.249 178.232 176.000 -0.028 0.000 0.981 284 Q CA 1.374 57.205 55.803 0.047 0.000 0.856 284 Q CB -0.162 28.663 28.738 0.145 0.000 0.902 284 Q HN 0.407 nan 8.270 nan 0.000 0.425 285 V N 0.314 120.137 119.914 -0.152 0.000 2.488 285 V HA -0.174 3.946 4.120 0.000 0.000 0.246 285 V C 1.943 177.982 176.094 -0.091 0.000 1.046 285 V CA 1.452 63.668 62.300 -0.141 0.000 1.053 285 V CB -0.710 30.922 31.823 -0.319 0.000 0.679 285 V HN 0.392 nan 8.190 nan 0.000 0.458 286 F N 0.641 120.368 119.950 -0.370 0.000 2.216 286 F HA -0.170 4.357 4.527 0.000 0.000 0.300 286 F C 2.539 178.200 175.800 -0.231 0.000 1.085 286 F CA 1.676 59.449 58.000 -0.377 0.000 1.326 286 F CB 0.005 38.686 39.000 -0.531 0.000 1.027 286 F HN 0.068 nan 8.300 nan 0.000 0.497 287 S N 0.034 115.623 115.700 -0.186 0.000 2.371 287 S HA -0.166 4.304 4.470 0.000 0.000 0.224 287 S C 1.560 176.031 174.600 -0.216 0.000 1.029 287 S CA 1.425 59.500 58.200 -0.208 0.000 0.978 287 S CB -0.357 62.805 63.200 -0.062 0.000 0.833 287 S HN 0.422 nan 8.310 nan 0.000 0.466 288 D N 1.157 121.476 120.400 -0.135 0.000 2.117 288 D HA -0.073 4.567 4.640 0.000 0.000 0.197 288 D C 1.845 177.998 176.300 -0.245 0.000 0.987 288 D CA 0.628 54.579 54.000 -0.081 0.000 0.829 288 D CB -0.456 40.393 40.800 0.081 0.000 0.961 288 D HN 0.240 nan 8.370 nan 0.000 0.460 289 L N 0.971 121.894 121.223 -0.501 0.000 2.046 289 L HA -0.101 4.239 4.340 0.000 0.000 0.208 289 L C 1.698 178.240 176.870 -0.547 0.000 1.077 289 L CA 1.780 56.067 54.840 -0.922 0.000 0.747 289 L CB -0.244 41.209 42.059 -1.011 0.000 0.896 289 L HN -0.140 nan 8.230 nan 0.000 0.432 290 K N -0.596 119.512 120.400 -0.486 0.000 2.486 290 K HA 0.022 4.342 4.320 0.000 0.000 0.194 290 K C 0.928 177.379 176.600 -0.249 0.000 1.033 290 K CA 0.181 56.238 56.287 -0.383 0.000 1.004 290 K CB -0.039 32.169 32.500 -0.487 0.000 0.798 290 K HN 0.419 nan 8.250 nan 0.000 0.495 291 N N 0.985 119.557 118.700 -0.214 0.000 2.383 291 N HA -0.055 4.685 4.740 0.000 0.000 0.192 291 N C 0.617 176.072 175.510 -0.092 0.000 1.141 291 N CA 0.508 53.481 53.050 -0.128 0.000 0.851 291 N CB 0.559 38.989 38.487 -0.094 0.000 0.976 291 N HN 0.163 nan 8.380 nan 0.000 0.465 292 E N -0.421 119.710 120.200 -0.116 0.000 2.502 292 E HA 0.033 4.383 4.350 0.000 0.000 0.194 292 E C 0.800 177.376 176.600 -0.039 0.000 1.062 292 E CA 0.142 56.510 56.400 -0.053 0.000 0.867 292 E CB 0.319 29.985 29.700 -0.056 0.000 0.888 292 E HN 0.325 nan 8.360 nan 0.000 0.510 293 S N -3.679 111.985 115.700 -0.060 0.000 4.738 293 S HA 0.353 4.823 4.470 0.000 0.000 0.176 293 S C 0.676 175.245 174.600 -0.051 0.000 1.108 293 S CA -0.391 57.781 58.200 -0.046 0.000 1.277 293 S CB 0.816 63.991 63.200 -0.043 0.000 1.680 293 S HN 0.223 nan 8.310 nan 0.000 0.502 294 G N 0.000 108.760 108.800 -0.067 0.000 5.446 294 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 294 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 294 G CA 0.000 nan 45.100 nan 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925