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 3co7_1_C DATA FIRST_RESID 155 DATA SEQUENCE SRRNAWGNLS YADLITKAIE SSAEKRLTLS QIYEWMVKSV PYFKDKGDSN DATA SEQUENCE SSAGWKNSIR HNLSLHSKFI RVQNEGTGKS SWWMLNP 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 155 S HA 0.000 nan 4.470 nan 0.000 0.327 155 S C 0.000 174.535 174.600 -0.108 0.000 1.055 155 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 155 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 156 R N 1.471 121.887 120.500 -0.139 0.000 2.873 156 R HA 0.210 4.545 4.340 -0.009 0.000 0.267 156 R C 1.503 177.666 176.300 -0.230 0.000 1.009 156 R CA 0.067 56.050 56.100 -0.195 0.000 1.152 156 R CB 0.303 30.454 30.300 -0.249 0.000 1.047 156 R HN 0.615 nan 8.270 nan 0.000 0.470 157 R N 0.077 120.402 120.500 -0.292 0.000 2.206 157 R HA 0.090 4.424 4.340 -0.009 0.000 0.198 157 R C -0.222 175.806 176.300 -0.453 0.000 0.986 157 R CA 0.615 56.538 56.100 -0.295 0.000 1.029 157 R CB 0.407 30.559 30.300 -0.247 0.000 0.966 157 R HN 0.543 nan 8.270 nan 0.000 0.487 158 N N -1.780 116.500 118.700 -0.700 0.000 2.525 158 N HA 0.174 4.908 4.740 -0.009 0.000 0.270 158 N C -0.321 174.630 175.510 -0.932 0.000 1.321 158 N CA 0.099 52.501 53.050 -1.080 0.000 0.797 158 N CB 1.572 38.632 38.487 -2.378 0.000 1.529 158 N HN -0.033 nan 8.380 nan 0.000 0.491 159 A N 0.296 122.593 122.820 -0.871 0.000 2.032 159 A HA -0.170 4.145 4.320 -0.009 0.000 0.221 159 A C 1.272 178.489 177.584 -0.612 0.000 1.165 159 A CA 1.685 53.251 52.037 -0.785 0.000 0.645 159 A CB -0.827 17.363 19.000 -1.350 0.000 0.807 159 A HN 0.830 nan 8.150 nan 0.000 0.453 160 W N -2.085 118.894 121.300 -0.535 0.000 3.316 160 W HA 0.491 5.146 4.660 -0.008 0.000 0.327 160 W C 0.570 177.018 176.519 -0.118 0.000 1.232 160 W CA -0.147 57.055 57.345 -0.238 0.000 1.805 160 W CB -0.487 28.930 29.460 -0.071 0.000 1.090 160 W HN 0.684 nan 8.180 nan 0.000 0.654 161 G N 1.197 109.699 108.800 -0.497 0.000 2.396 161 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.254 161 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.254 161 G C 0.331 174.978 174.900 -0.421 0.000 1.248 161 G CA -0.101 44.811 45.100 -0.314 0.000 1.033 161 G HN 0.084 nan 8.290 nan 0.000 0.502 162 N N -0.149 118.432 118.700 -0.199 0.000 2.422 162 N HA 0.087 4.821 4.740 -0.009 0.000 0.181 162 N C 1.256 176.732 175.510 -0.058 0.000 1.080 162 N CA 0.227 53.182 53.050 -0.158 0.000 0.893 162 N CB 0.123 38.558 38.487 -0.087 0.000 0.973 162 N HN 0.454 nan 8.380 nan 0.000 0.456 163 L N 1.548 122.809 121.223 0.063 0.000 2.483 163 L HA 0.020 4.354 4.340 -0.009 0.000 0.275 163 L C 0.976 178.020 176.870 0.290 0.000 1.220 163 L CA -0.074 54.885 54.840 0.198 0.000 0.833 163 L CB 0.420 42.656 42.059 0.296 0.000 1.102 163 L HN 0.100 nan 8.230 nan 0.000 0.490 164 S N 0.292 116.140 115.700 0.246 0.000 2.687 164 S HA 0.275 4.739 4.470 -0.009 0.000 0.283 164 S C 0.818 175.594 174.600 0.294 0.000 1.170 164 S CA -0.736 57.614 58.200 0.251 0.000 1.008 164 S CB 0.762 64.070 63.200 0.180 0.000 1.026 164 S HN 0.490 nan 8.310 nan 0.000 0.541 165 Y N 0.806 121.314 120.300 0.346 0.000 2.081 165 Y HA -0.221 4.323 4.550 -0.011 0.000 0.280 165 Y C 2.941 178.921 175.900 0.133 0.000 1.163 165 Y CA 1.627 59.844 58.100 0.194 0.000 1.135 165 Y CB -0.715 37.851 38.460 0.177 0.000 0.970 165 Y HN 0.860 nan 8.280 nan 0.000 0.498 166 A N -0.025 123.002 122.820 0.345 0.000 2.024 166 A HA -0.223 4.092 4.320 -0.009 0.000 0.220 166 A C 1.655 179.446 177.584 0.345 0.000 1.164 166 A CA 2.162 54.421 52.037 0.371 0.000 0.643 166 A CB -0.568 18.649 19.000 0.362 0.000 0.806 166 A HN 0.425 nan 8.150 nan 0.000 0.451 167 D N -0.277 120.265 120.400 0.238 0.000 2.183 167 D HA -0.005 4.630 4.640 -0.009 0.000 0.205 167 D C 1.988 178.373 176.300 0.142 0.000 0.962 167 D CA 0.589 54.696 54.000 0.178 0.000 0.849 167 D CB -0.299 40.594 40.800 0.155 0.000 0.978 167 D HN 0.432 nan 8.370 nan 0.000 0.488 168 L N 0.636 121.958 121.223 0.165 0.000 1.989 168 L HA -0.162 4.173 4.340 -0.009 0.000 0.211 168 L C 2.516 179.336 176.870 -0.084 0.000 1.071 168 L CA 0.909 55.831 54.840 0.135 0.000 0.749 168 L CB -0.398 41.764 42.059 0.172 0.000 0.890 168 L HN 0.011 nan 8.230 nan 0.000 0.431 169 I N -0.581 119.939 120.570 -0.083 0.000 2.145 169 I HA -0.376 3.789 4.170 -0.009 0.000 0.244 169 I C 2.549 178.504 176.117 -0.269 0.000 1.075 169 I CA 1.818 62.948 61.300 -0.283 0.000 1.332 169 I CB -0.650 37.066 38.000 -0.473 0.000 1.033 169 I HN 0.321 nan 8.210 nan 0.000 0.410 170 T N 0.996 115.550 114.554 -0.001 0.000 2.607 170 T HA -0.238 4.107 4.350 -0.009 0.000 0.267 170 T C 1.840 176.459 174.700 -0.135 0.000 1.049 170 T CA 1.691 63.834 62.100 0.071 0.000 1.162 170 T CB -0.261 68.685 68.868 0.131 0.000 0.863 170 T HN 0.343 nan 8.240 nan 0.000 0.424 171 K N 1.195 121.488 120.400 -0.177 0.000 2.127 171 K HA -0.126 4.188 4.320 -0.009 0.000 0.208 171 K C 2.581 178.814 176.600 -0.612 0.000 1.047 171 K CA 1.336 57.479 56.287 -0.240 0.000 0.927 171 K CB -0.393 32.068 32.500 -0.064 0.000 0.716 171 K HN 0.345 nan 8.250 nan 0.000 0.450 172 A N 2.149 124.258 122.820 -1.185 0.000 1.824 172 A HA -0.161 4.153 4.320 -0.009 0.000 0.215 172 A C 2.215 179.367 177.584 -0.721 0.000 1.209 172 A CA 1.428 52.462 52.037 -1.671 0.000 0.614 172 A CB -0.826 17.314 19.000 -1.433 0.000 0.852 172 A HN 0.180 nan 8.150 nan 0.000 0.447 173 I N -0.369 119.931 120.570 -0.450 0.000 2.143 173 I HA -0.307 3.857 4.170 -0.009 0.000 0.245 173 I C 2.325 178.330 176.117 -0.187 0.000 1.068 173 I CA 2.124 63.281 61.300 -0.240 0.000 1.326 173 I CB -0.480 37.450 38.000 -0.116 0.000 1.028 173 I HN 0.520 nan 8.210 nan 0.000 0.412 174 E N 0.718 120.815 120.200 -0.171 0.000 2.485 174 E HA -0.084 4.261 4.350 -0.009 0.000 0.194 174 E C 1.038 177.588 176.600 -0.083 0.000 1.098 174 E CA 0.467 56.806 56.400 -0.102 0.000 0.878 174 E CB 0.121 29.782 29.700 -0.064 0.000 0.939 174 E HN 0.462 nan 8.360 nan 0.000 0.503 175 S N -1.357 114.274 115.700 -0.114 0.000 2.843 175 S HA 0.237 4.701 4.470 -0.009 0.000 0.249 175 S C -0.143 174.451 174.600 -0.009 0.000 1.047 175 S CA -0.697 57.493 58.200 -0.016 0.000 1.042 175 S CB 0.935 64.183 63.200 0.081 0.000 0.936 175 S HN 0.027 nan 8.310 nan 0.000 0.531 176 S N 0.163 115.827 115.700 -0.060 0.000 2.536 176 S HA 0.780 5.244 4.470 -0.009 0.000 0.298 176 S C 1.195 175.755 174.600 -0.067 0.000 1.083 176 S CA -0.047 58.115 58.200 -0.062 0.000 0.995 176 S CB 1.407 64.535 63.200 -0.120 0.000 1.058 176 S HN 0.561 nan 8.310 nan 0.000 0.488 177 A N 3.704 126.491 122.820 -0.054 0.000 1.842 177 A HA 0.010 4.324 4.320 -0.009 0.000 0.217 177 A C 2.024 179.558 177.584 -0.084 0.000 1.206 177 A CA 2.201 54.207 52.037 -0.051 0.000 0.630 177 A CB -1.804 17.176 19.000 -0.033 0.000 0.839 177 A HN 1.236 nan 8.150 nan 0.000 0.447 178 E N -1.579 118.544 120.200 -0.128 0.000 2.516 178 E HA 0.268 4.613 4.350 -0.009 0.000 0.199 178 E C 1.062 177.539 176.600 -0.205 0.000 1.069 178 E CA 2.097 58.395 56.400 -0.170 0.000 0.876 178 E CB -1.738 27.821 29.700 -0.235 0.000 0.843 178 E HN 1.882 nan 8.360 nan 0.000 0.530 179 K N 0.015 120.308 120.400 -0.178 0.000 3.150 179 K HA -0.177 4.137 4.320 -0.009 0.000 0.267 179 K C 0.242 176.709 176.600 -0.220 0.000 1.028 179 K CA 1.688 57.879 56.287 -0.160 0.000 0.753 179 K CB -2.859 29.577 32.500 -0.107 0.000 1.288 179 K HN 1.429 nan 8.250 nan 0.000 0.473 180 R N -1.300 118.995 120.500 -0.343 0.000 2.561 180 R HA 0.849 5.184 4.340 -0.009 0.000 0.266 180 R C -1.095 174.887 176.300 -0.531 0.000 1.091 180 R CA -1.060 54.763 56.100 -0.461 0.000 0.927 180 R CB 1.334 31.158 30.300 -0.794 0.000 1.240 180 R HN 0.274 nan 8.270 nan 0.000 0.449 181 L N 1.323 122.440 121.223 -0.177 0.000 2.350 181 L HA 0.595 4.930 4.340 -0.009 0.000 0.260 181 L C 0.081 177.258 176.870 0.512 0.000 1.015 181 L CA -1.157 53.741 54.840 0.096 0.000 0.821 181 L CB 2.605 44.682 42.059 0.029 0.000 1.370 181 L HN 0.905 nan 8.230 nan 0.000 0.416 182 T N -0.778 114.112 114.554 0.559 0.000 2.927 182 T HA 0.240 4.584 4.350 -0.009 0.000 0.281 182 T C 0.841 175.658 174.700 0.194 0.000 0.998 182 T CA -0.499 61.828 62.100 0.378 0.000 1.019 182 T CB 1.064 70.003 68.868 0.119 0.000 1.061 182 T HN 0.460 nan 8.240 nan 0.000 0.518 183 L N 3.022 124.331 121.223 0.144 0.000 2.013 183 L HA -0.081 4.253 4.340 -0.009 0.000 0.212 183 L C 2.821 179.380 176.870 -0.518 0.000 1.073 183 L CA 2.981 57.702 54.840 -0.198 0.000 0.753 183 L CB -1.419 40.537 42.059 -0.173 0.000 0.890 183 L HN 0.956 nan 8.230 nan 0.000 0.432 184 S N -1.374 114.160 115.700 -0.276 0.000 2.370 184 S HA -0.293 4.172 4.470 -0.009 0.000 0.226 184 S C 1.826 176.406 174.600 -0.033 0.000 1.033 184 S CA 1.460 59.570 58.200 -0.151 0.000 1.011 184 S CB -0.792 62.411 63.200 0.005 0.000 0.852 184 S HN 0.690 nan 8.310 nan 0.000 0.457 185 Q N 0.860 120.669 119.800 0.015 0.000 2.079 185 Q HA 0.077 4.411 4.340 -0.009 0.000 0.200 185 Q C 2.327 178.391 176.000 0.106 0.000 0.974 185 Q CA 1.417 57.278 55.803 0.097 0.000 0.840 185 Q CB -0.483 28.336 28.738 0.135 0.000 0.898 185 Q HN 0.559 nan 8.270 nan 0.000 0.430 186 I N 0.244 120.807 120.570 -0.012 0.000 2.194 186 I HA -0.333 3.831 4.170 -0.009 0.000 0.246 186 I C 1.952 178.187 176.117 0.197 0.000 1.093 186 I CA 1.332 62.630 61.300 -0.004 0.000 1.355 186 I CB -0.352 37.524 38.000 -0.207 0.000 1.046 186 I HN 0.213 nan 8.210 nan 0.000 0.413 187 Y N 1.259 121.633 120.300 0.123 0.000 2.049 187 Y HA -0.264 4.284 4.550 -0.003 0.000 0.277 187 Y C 2.584 178.636 175.900 0.252 0.000 1.143 187 Y CA 1.152 59.389 58.100 0.228 0.000 1.115 187 Y CB -1.257 37.253 38.460 0.084 0.000 0.975 187 Y HN 0.227 nan 8.280 nan 0.000 0.487 188 E N -1.323 119.096 120.200 0.364 0.000 2.187 188 E HA -0.310 4.035 4.350 -0.009 0.000 0.199 188 E C 1.998 178.712 176.600 0.190 0.000 1.004 188 E CA 1.512 58.051 56.400 0.232 0.000 0.813 188 E CB -0.656 29.153 29.700 0.180 0.000 0.736 188 E HN 0.642 nan 8.360 nan 0.000 0.468 189 W N 1.147 122.480 121.300 0.055 0.000 2.379 189 W HA -0.187 4.479 4.660 0.010 0.000 0.307 189 W C 2.053 178.554 176.519 -0.030 0.000 1.200 189 W CA 1.343 58.694 57.345 0.010 0.000 1.297 189 W CB -0.009 29.448 29.460 -0.005 0.000 1.140 189 W HN -0.059 nan 8.180 nan 0.000 0.507 190 M N 0.115 119.827 119.600 0.186 0.000 2.082 190 M HA -0.236 4.238 4.480 -0.009 0.000 0.258 190 M C 1.914 178.012 176.300 -0.336 0.000 1.071 190 M CA 1.803 56.987 55.300 -0.193 0.000 1.103 190 M CB -1.912 30.406 32.600 -0.470 0.000 1.307 190 M HN -0.032 nan 8.290 nan 0.000 0.409 191 V N 0.929 120.722 119.914 -0.201 0.000 2.324 191 V HA -0.286 3.828 4.120 -0.009 0.000 0.250 191 V C 2.969 178.972 176.094 -0.152 0.000 1.060 191 V CA 2.928 65.153 62.300 -0.125 0.000 1.042 191 V CB -1.568 30.256 31.823 0.002 0.000 0.650 191 V HN 0.668 nan 8.190 nan 0.000 0.450 192 K N -0.950 119.331 120.400 -0.199 0.000 2.361 192 K HA 0.042 4.357 4.320 -0.009 0.000 0.196 192 K C 1.948 178.327 176.600 -0.368 0.000 1.039 192 K CA 1.315 57.468 56.287 -0.224 0.000 1.001 192 K CB -0.217 32.184 32.500 -0.164 0.000 0.795 192 K HN 0.598 nan 8.250 nan 0.000 0.495 193 S N -0.611 114.706 115.700 -0.639 0.000 2.539 193 S HA 0.215 4.680 4.470 -0.009 0.000 0.226 193 S C 0.390 174.692 174.600 -0.497 0.000 1.054 193 S CA 0.025 57.745 58.200 -0.799 0.000 0.910 193 S CB 0.792 62.837 63.200 -1.926 0.000 0.818 193 S HN 0.184 nan 8.310 nan 0.000 0.490 194 V N 5.127 124.815 119.914 -0.376 0.000 2.347 194 V HA 0.250 4.365 4.120 -0.009 0.000 0.280 194 V C -1.399 174.696 176.094 0.001 0.000 1.021 194 V CA -1.813 60.436 62.300 -0.084 0.000 0.847 194 V CB 1.630 33.506 31.823 0.088 0.000 0.990 194 V HN 0.134 nan 8.190 nan 0.000 0.444 195 P HA -0.257 nan 4.420 nan 0.000 0.215 195 P C 1.461 178.763 177.300 0.003 0.000 1.157 195 P CA 1.491 64.596 63.100 0.007 0.000 0.874 195 P CB 0.162 31.878 31.700 0.026 0.000 0.790 196 Y N 0.027 120.262 120.300 -0.108 0.000 2.465 196 Y HA -0.136 4.408 4.550 -0.010 0.000 0.289 196 Y C 1.624 177.224 175.900 -0.499 0.000 1.150 196 Y CA 1.238 59.168 58.100 -0.283 0.000 1.293 196 Y CB -0.936 37.330 38.460 -0.323 0.000 0.977 196 Y HN -0.180 nan 8.280 nan 0.000 0.556 197 F N -1.233 118.487 119.950 -0.384 0.000 2.720 197 F HA 0.219 4.743 4.527 -0.005 0.000 0.301 197 F C 2.195 177.772 175.800 -0.371 0.000 1.103 197 F CA 0.534 58.179 58.000 -0.591 0.000 1.291 197 F CB -0.656 37.859 39.000 -0.808 0.000 1.086 197 F HN -0.157 nan 8.300 nan 0.000 0.592 198 K N 0.437 120.778 120.400 -0.098 0.000 2.242 198 K HA -0.233 4.081 4.320 -0.009 0.000 0.206 198 K C 0.954 177.513 176.600 -0.068 0.000 1.045 198 K CA 2.108 58.349 56.287 -0.078 0.000 0.930 198 K CB -1.315 31.144 32.500 -0.069 0.000 0.726 198 K HN 0.495 nan 8.250 nan 0.000 0.462 199 D N -1.451 118.887 120.400 -0.104 0.000 3.008 199 D HA 0.189 4.823 4.640 -0.009 0.000 0.312 199 D C 0.018 176.276 176.300 -0.071 0.000 1.361 199 D CA -0.340 53.614 54.000 -0.077 0.000 0.858 199 D CB 0.446 41.198 40.800 -0.079 0.000 1.098 199 D HN 0.485 nan 8.370 nan 0.000 0.482 200 K N -0.778 119.608 120.400 -0.023 0.000 2.609 200 K HA 0.245 4.560 4.320 -0.009 0.000 0.195 200 K C 1.599 178.340 176.600 0.235 0.000 1.144 200 K CA -0.061 56.276 56.287 0.083 0.000 1.084 200 K CB 1.283 33.808 32.500 0.042 0.000 0.877 200 K HN 0.119 nan 8.250 nan 0.000 0.540 201 G N 1.679 110.572 108.800 0.156 0.000 2.440 201 G HA2 -0.284 3.670 3.960 -0.009 0.000 0.218 201 G HA3 -0.284 3.670 3.960 -0.009 0.000 0.218 201 G C 0.649 175.610 174.900 0.101 0.000 1.154 201 G CA 1.090 46.289 45.100 0.166 0.000 0.767 201 G HN 0.483 nan 8.290 nan 0.000 0.552 202 D N 0.459 120.899 120.400 0.067 0.000 2.455 202 D HA 0.302 4.936 4.640 -0.009 0.000 0.265 202 D C 1.378 177.686 176.300 0.013 0.000 1.284 202 D CA 0.648 54.667 54.000 0.031 0.000 0.944 202 D CB -0.060 40.755 40.800 0.025 0.000 1.121 202 D HN 0.219 nan 8.370 nan 0.000 0.525 203 S N 1.484 117.164 115.700 -0.034 0.000 2.571 203 S HA -0.152 4.312 4.470 -0.009 0.000 0.245 203 S C 2.284 176.848 174.600 -0.060 0.000 0.976 203 S CA 1.687 59.830 58.200 -0.096 0.000 0.954 203 S CB -0.861 62.265 63.200 -0.124 0.000 0.756 203 S HN 0.835 nan 8.310 nan 0.000 0.535 204 N N 0.398 119.085 118.700 -0.022 0.000 2.396 204 N HA -0.028 4.707 4.740 -0.009 0.000 0.180 204 N C 1.544 177.055 175.510 0.002 0.000 1.028 204 N CA 1.346 54.389 53.050 -0.011 0.000 0.893 204 N CB -0.486 38.000 38.487 -0.002 0.000 0.967 204 N HN 0.674 nan 8.380 nan 0.000 0.440 205 S N -3.864 111.849 115.700 0.021 0.000 2.937 205 S HA 0.565 5.029 4.470 -0.009 0.000 0.252 205 S C 0.605 175.269 174.600 0.108 0.000 1.022 205 S CA 0.549 58.781 58.200 0.053 0.000 1.079 205 S CB -0.286 62.947 63.200 0.054 0.000 1.035 205 S HN 0.754 nan 8.310 nan 0.000 0.594 206 S N 0.571 116.296 115.700 0.043 0.000 2.272 206 S HA 0.841 5.306 4.470 -0.009 0.000 0.207 206 S C 0.836 175.217 174.600 -0.365 0.000 1.336 206 S CA -0.082 58.101 58.200 -0.029 0.000 1.259 206 S CB 0.066 63.294 63.200 0.047 0.000 1.130 206 S HN 0.626 nan 8.310 nan 0.000 0.444 207 A N 0.129 122.827 122.820 -0.205 0.000 2.035 207 A HA 0.551 4.866 4.320 -0.009 0.000 0.208 207 A C 2.059 179.521 177.584 -0.204 0.000 1.206 207 A CA 1.333 53.229 52.037 -0.236 0.000 0.773 207 A CB -0.580 18.345 19.000 -0.124 0.000 0.878 207 A HN 0.761 nan 8.150 nan 0.000 0.469 208 G N 0.276 109.042 108.800 -0.058 0.000 2.484 208 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.215 208 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.215 208 G C 1.494 176.422 174.900 0.047 0.000 1.219 208 G CA 1.179 46.310 45.100 0.052 0.000 0.791 208 G HN 0.797 nan 8.290 nan 0.000 0.550 209 W N 1.157 122.487 121.300 0.049 0.000 2.525 209 W HA 0.207 4.860 4.660 -0.013 0.000 0.259 209 W C 1.671 178.021 176.519 -0.282 0.000 1.253 209 W CA 0.802 58.111 57.345 -0.059 0.000 1.262 209 W CB -0.428 29.213 29.460 0.301 0.000 1.122 209 W HN 0.214 nan 8.180 nan 0.000 0.607 210 K N 0.660 120.535 120.400 -0.874 0.000 2.076 210 K HA -0.149 4.166 4.320 -0.009 0.000 0.204 210 K C 2.059 178.437 176.600 -0.370 0.000 1.051 210 K CA 1.237 57.000 56.287 -0.874 0.000 0.949 210 K CB -0.357 31.439 32.500 -1.173 0.000 0.726 210 K HN -0.088 nan 8.250 nan 0.000 0.443 211 N N 0.928 119.449 118.700 -0.298 0.000 2.084 211 N HA -0.126 4.609 4.740 -0.009 0.000 0.190 211 N C 1.597 177.026 175.510 -0.135 0.000 1.030 211 N CA 1.637 54.588 53.050 -0.165 0.000 0.849 211 N CB -0.244 38.166 38.487 -0.129 0.000 1.012 211 N HN -0.073 nan 8.380 nan 0.000 0.423 212 S N 0.703 116.294 115.700 -0.180 0.000 2.359 212 S HA -0.064 4.401 4.470 -0.009 0.000 0.223 212 S C 2.085 176.536 174.600 -0.248 0.000 1.039 212 S CA 1.077 59.162 58.200 -0.192 0.000 1.042 212 S CB -0.329 62.619 63.200 -0.419 0.000 0.915 212 S HN 0.362 nan 8.310 nan 0.000 0.439 213 I N 1.098 121.430 120.570 -0.397 0.000 2.264 213 I HA -0.238 3.926 4.170 -0.009 0.000 0.248 213 I C 2.633 178.614 176.117 -0.227 0.000 1.111 213 I CA 1.295 62.425 61.300 -0.284 0.000 1.382 213 I CB -0.340 37.562 38.000 -0.164 0.000 1.060 213 I HN 0.254 nan 8.210 nan 0.000 0.418 214 R N -0.666 119.743 120.500 -0.152 0.000 2.092 214 R HA -0.197 4.137 4.340 -0.009 0.000 0.231 214 R C 2.323 178.586 176.300 -0.062 0.000 1.119 214 R CA 1.244 57.264 56.100 -0.135 0.000 0.970 214 R CB -0.482 29.787 30.300 -0.051 0.000 0.864 214 R HN 0.406 nan 8.270 nan 0.000 0.440 215 H N 1.361 120.364 119.070 -0.112 0.000 2.299 215 H HA -0.019 4.533 4.556 -0.007 0.000 0.302 215 H C 1.795 177.103 175.328 -0.034 0.000 1.078 215 H CA 1.707 57.727 56.048 -0.047 0.000 1.323 215 H CB -0.231 29.519 29.762 -0.020 0.000 1.381 215 H HN 0.103 nan 8.280 nan 0.000 0.498 216 N N 0.215 118.882 118.700 -0.054 0.000 2.036 216 N HA -0.172 4.563 4.740 -0.009 0.000 0.195 216 N C 2.148 177.613 175.510 -0.075 0.000 1.037 216 N CA 1.523 54.541 53.050 -0.055 0.000 0.855 216 N CB -0.334 38.177 38.487 0.039 0.000 1.033 216 N HN 0.303 nan 8.380 nan 0.000 0.423 217 L N 0.656 121.688 121.223 -0.317 0.000 1.924 217 L HA -0.219 4.115 4.340 -0.009 0.000 0.222 217 L C 2.535 179.270 176.870 -0.226 0.000 1.081 217 L CA 1.407 55.894 54.840 -0.588 0.000 0.780 217 L CB -0.911 40.426 42.059 -1.203 0.000 0.891 217 L HN 0.148 nan 8.230 nan 0.000 0.434 218 S N -0.935 114.664 115.700 -0.168 0.000 2.484 218 S HA -0.196 4.268 4.470 -0.009 0.000 0.250 218 S C 1.561 176.208 174.600 0.079 0.000 0.995 218 S CA 1.324 59.578 58.200 0.090 0.000 0.967 218 S CB -0.141 63.126 63.200 0.110 0.000 0.752 218 S HN 0.244 nan 8.310 nan 0.000 0.517 219 L N 1.080 122.302 121.223 -0.001 0.000 2.296 219 L HA 0.305 4.640 4.340 -0.009 0.000 0.193 219 L C 1.446 178.327 176.870 0.018 0.000 1.123 219 L CA 1.745 56.566 54.840 -0.031 0.000 0.805 219 L CB -1.360 40.572 42.059 -0.212 0.000 1.004 219 L HN 0.451 nan 8.230 nan 0.000 0.478 220 H N -0.778 118.311 119.070 0.031 0.000 2.975 220 H HA 0.302 4.852 4.556 -0.009 0.000 0.303 220 H C 1.447 176.768 175.328 -0.012 0.000 1.023 220 H CA 0.283 56.328 56.048 -0.004 0.000 1.473 220 H CB -0.302 29.435 29.762 -0.042 0.000 1.498 220 H HN 0.451 nan 8.280 nan 0.000 0.549 221 S N 1.548 117.230 115.700 -0.030 0.000 2.641 221 S HA -0.146 4.319 4.470 -0.009 0.000 0.239 221 S C 1.747 176.287 174.600 -0.100 0.000 0.972 221 S CA 0.902 59.093 58.200 -0.016 0.000 0.954 221 S CB -0.280 62.912 63.200 -0.013 0.000 0.767 221 S HN 0.792 nan 8.310 nan 0.000 0.539 222 K N 0.067 120.298 120.400 -0.281 0.000 2.211 222 K HA 0.037 4.352 4.320 -0.009 0.000 0.203 222 K C -0.712 175.565 176.600 -0.538 0.000 1.050 222 K CA 0.671 56.652 56.287 -0.510 0.000 0.945 222 K CB 0.007 32.002 32.500 -0.842 0.000 0.732 222 K HN 0.455 nan 8.250 nan 0.000 0.451 223 F N 1.335 121.325 119.950 0.067 0.000 2.480 223 F HA 0.394 4.903 4.527 -0.031 0.000 0.329 223 F C 0.128 176.081 175.800 0.255 0.000 1.091 223 F CA -1.495 56.592 58.000 0.146 0.000 0.972 223 F CB 1.209 40.272 39.000 0.104 0.000 1.150 223 F HN -0.117 nan 8.300 nan 0.000 0.467 224 I N -0.372 120.462 120.570 0.440 0.000 2.569 224 I HA 0.679 4.844 4.170 -0.009 0.000 0.296 224 I C -0.720 175.464 176.117 0.112 0.000 1.028 224 I CA -1.148 60.308 61.300 0.260 0.000 1.082 224 I CB 2.240 40.308 38.000 0.114 0.000 1.264 224 I HN 0.574 nan 8.210 nan 0.000 0.429 225 R N 4.258 124.641 120.500 -0.195 0.000 2.202 225 R HA 0.634 4.969 4.340 -0.009 0.000 0.334 225 R C -1.481 174.636 176.300 -0.305 0.000 1.036 225 R CA -0.377 55.332 56.100 -0.651 0.000 0.878 225 R CB 1.240 31.058 30.300 -0.803 0.000 1.067 225 R HN 0.676 nan 8.270 nan 0.000 0.457 226 V N 4.994 124.777 119.914 -0.219 0.000 2.448 226 V HA 0.163 4.278 4.120 -0.009 0.000 0.295 226 V C -0.028 176.049 176.094 -0.029 0.000 1.025 226 V CA -0.773 61.498 62.300 -0.050 0.000 0.859 226 V CB 1.542 33.401 31.823 0.060 0.000 0.988 226 V HN 0.771 nan 8.190 nan 0.000 0.431 227 Q N 4.298 124.063 119.800 -0.058 0.000 2.269 227 Q HA -0.031 4.304 4.340 -0.009 0.000 0.300 227 Q C -0.077 175.863 176.000 -0.100 0.000 1.070 227 Q CA 0.409 56.153 55.803 -0.098 0.000 0.957 227 Q CB 0.377 29.070 28.738 -0.076 0.000 1.131 227 Q HN 0.782 nan 8.270 nan 0.000 0.377 228 N N 4.568 123.087 118.700 -0.301 0.000 2.444 228 N HA 0.097 4.832 4.740 -0.009 0.000 0.262 228 N C -1.204 174.117 175.510 -0.314 0.000 0.974 228 N CA -0.200 52.530 53.050 -0.533 0.000 0.933 228 N CB 1.114 38.860 38.487 -1.235 0.000 1.137 228 N HN 0.622 nan 8.380 nan 0.000 0.498 229 E N 1.644 121.740 120.200 -0.172 0.000 2.324 229 E HA 0.435 4.780 4.350 -0.009 0.000 0.271 229 E C -0.022 176.502 176.600 -0.128 0.000 1.028 229 E CA 0.062 56.394 56.400 -0.113 0.000 0.890 229 E CB 0.676 30.348 29.700 -0.047 0.000 1.004 229 E HN 0.786 nan 8.360 nan 0.000 0.431 230 G N 1.308 110.039 108.800 -0.115 0.000 2.350 230 G HA2 0.342 4.297 3.960 -0.009 0.000 0.305 230 G HA3 0.342 4.297 3.960 -0.009 0.000 0.305 230 G C -0.685 174.155 174.900 -0.099 0.000 1.479 230 G CA -0.479 44.559 45.100 -0.103 0.000 0.949 230 G HN 0.563 nan 8.290 nan 0.000 0.651 231 T N -0.855 113.653 114.554 -0.077 0.000 2.882 231 T HA 0.705 5.050 4.350 -0.009 0.000 0.287 231 T C 1.619 176.275 174.700 -0.073 0.000 0.992 231 T CA 1.074 63.134 62.100 -0.067 0.000 1.076 231 T CB 0.857 69.696 68.868 -0.048 0.000 0.961 231 T HN 2.537 nan 8.240 nan 0.000 0.490 232 G N 1.697 110.454 108.800 -0.070 0.000 2.233 232 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.270 232 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.270 232 G C 0.216 175.062 174.900 -0.089 0.000 1.011 232 G CA 0.761 45.820 45.100 -0.068 0.000 0.762 232 G HN 0.922 nan 8.290 nan 0.000 0.511 233 K N 0.164 120.489 120.400 -0.125 0.000 2.138 233 K HA 0.591 4.906 4.320 -0.009 0.000 0.263 233 K C 0.771 177.252 176.600 -0.198 0.000 0.965 233 K CA -0.157 56.022 56.287 -0.179 0.000 0.868 233 K CB 1.741 34.092 32.500 -0.248 0.000 1.083 233 K HN 0.150 nan 8.250 nan 0.000 0.443 234 S N 0.774 116.351 115.700 -0.205 0.000 2.625 234 S HA 0.112 4.576 4.470 -0.009 0.000 0.258 234 S C 0.126 174.557 174.600 -0.281 0.000 1.256 234 S CA -0.414 57.679 58.200 -0.178 0.000 0.983 234 S CB 0.838 63.974 63.200 -0.106 0.000 1.032 234 S HN 0.502 nan 8.310 nan 0.000 0.572 235 S N -0.329 115.231 115.700 -0.234 0.000 2.554 235 S HA 0.389 4.854 4.470 -0.009 0.000 0.278 235 S C -0.824 173.620 174.600 -0.261 0.000 1.242 235 S CA -0.619 57.383 58.200 -0.331 0.000 1.051 235 S CB 0.093 63.048 63.200 -0.409 0.000 0.986 235 S HN 0.584 nan 8.310 nan 0.000 0.502 236 W N 2.509 123.639 121.300 -0.283 0.000 2.126 236 W HA 0.354 5.023 4.660 0.016 0.000 0.346 236 W C -0.641 175.665 176.519 -0.355 0.000 1.279 236 W CA -0.822 56.407 57.345 -0.194 0.000 1.259 236 W CB 0.642 30.023 29.460 -0.131 0.000 1.133 236 W HN 0.590 nan 8.180 nan 0.000 0.592 237 W N 3.885 125.341 121.300 0.259 0.000 2.756 237 W HA 0.479 5.122 4.660 -0.028 0.000 0.333 237 W C -0.499 176.030 176.519 0.017 0.000 1.025 237 W CA -0.687 56.708 57.345 0.082 0.000 1.246 237 W CB 1.059 30.508 29.460 -0.017 0.000 1.358 237 W HN -0.086 nan 8.180 nan 0.000 0.444 238 M N 3.272 123.042 119.600 0.283 0.000 2.690 238 M HA 0.461 4.936 4.480 -0.009 0.000 0.302 238 M C -0.607 175.833 176.300 0.233 0.000 1.234 238 M CA -1.222 54.172 55.300 0.156 0.000 0.853 238 M CB 1.519 34.141 32.600 0.036 0.000 1.748 238 M HN -0.059 nan 8.290 nan 0.000 0.469 239 L N 2.083 123.399 121.223 0.154 0.000 2.426 239 L HA 0.200 4.534 4.340 -0.009 0.000 0.271 239 L C 0.182 177.095 176.870 0.071 0.000 1.169 239 L CA 0.270 55.193 54.840 0.138 0.000 0.836 239 L CB -0.293 41.803 42.059 0.063 0.000 1.112 239 L HN 0.676 nan 8.230 nan 0.000 0.465 240 N N 5.077 123.797 118.700 0.034 0.000 2.458 240 N HA 0.240 4.974 4.740 -0.009 0.000 0.270 240 N C -2.116 173.385 175.510 -0.016 0.000 1.102 240 N CA -0.783 52.274 53.050 0.012 0.000 0.967 240 N CB 0.849 39.331 38.487 -0.009 0.000 1.078 240 N HN 0.439 nan 8.380 nan 0.000 0.471 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.091 63.100 -0.016 0.000 0.800 241 P CB 0.000 31.694 31.700 -0.011 0.000 0.726