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_F 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 -0.081 0.000 1.107 155 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 156 R N 1.497 121.914 120.500 -0.138 0.000 2.873 156 R HA 0.220 4.559 4.340 -0.000 0.000 0.267 156 R C 1.499 177.662 176.300 -0.228 0.000 1.009 156 R CA 0.052 56.035 56.100 -0.194 0.000 1.152 156 R CB 0.305 30.457 30.300 -0.247 0.000 1.047 156 R HN 0.618 nan 8.270 nan 0.000 0.470 157 R N 0.017 120.342 120.500 -0.291 0.000 2.206 157 R HA 0.096 4.435 4.340 -0.000 0.000 0.198 157 R C -0.218 175.811 176.300 -0.453 0.000 0.986 157 R CA 0.593 56.516 56.100 -0.294 0.000 1.029 157 R CB 0.416 30.569 30.300 -0.246 0.000 0.966 157 R HN 0.540 nan 8.270 nan 0.000 0.487 158 N N -1.757 116.524 118.700 -0.699 0.000 2.525 158 N HA 0.177 4.917 4.740 -0.000 0.000 0.270 158 N C -0.323 174.625 175.510 -0.937 0.000 1.321 158 N CA 0.094 52.493 53.050 -1.085 0.000 0.797 158 N CB 1.588 38.648 38.487 -2.378 0.000 1.529 158 N HN -0.030 nan 8.380 nan 0.000 0.491 159 A N 0.271 122.563 122.820 -0.881 0.000 2.032 159 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 159 A C 1.272 178.486 177.584 -0.617 0.000 1.165 159 A CA 1.653 53.216 52.037 -0.791 0.000 0.645 159 A CB -0.819 17.369 19.000 -1.352 0.000 0.807 159 A HN 0.829 nan 8.150 nan 0.000 0.453 160 W N -2.132 118.851 121.300 -0.529 0.000 3.316 160 W HA 0.493 5.152 4.660 -0.000 0.000 0.327 160 W C 0.565 177.016 176.519 -0.112 0.000 1.232 160 W CA -0.134 57.073 57.345 -0.231 0.000 1.805 160 W CB -0.471 28.954 29.460 -0.058 0.000 1.090 160 W HN 0.677 nan 8.180 nan 0.000 0.654 161 G N 1.157 109.661 108.800 -0.493 0.000 2.352 161 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.324 161 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.324 161 G C 0.304 174.953 174.900 -0.420 0.000 1.249 161 G CA -0.117 44.799 45.100 -0.307 0.000 1.053 161 G HN 0.076 nan 8.290 nan 0.000 0.492 162 N N -0.174 118.408 118.700 -0.198 0.000 2.422 162 N HA 0.083 4.823 4.740 -0.000 0.000 0.181 162 N C 1.231 176.707 175.510 -0.056 0.000 1.080 162 N CA 0.223 53.178 53.050 -0.158 0.000 0.893 162 N CB 0.137 38.571 38.487 -0.087 0.000 0.973 162 N HN 0.449 nan 8.380 nan 0.000 0.456 163 L N 1.594 122.857 121.223 0.066 0.000 2.483 163 L HA 0.021 4.361 4.340 -0.000 0.000 0.275 163 L C 0.961 178.009 176.870 0.296 0.000 1.220 163 L CA -0.086 54.874 54.840 0.201 0.000 0.833 163 L CB 0.433 42.670 42.059 0.296 0.000 1.102 163 L HN 0.097 nan 8.230 nan 0.000 0.490 164 S N 0.447 116.294 115.700 0.244 0.000 2.687 164 S HA 0.270 4.739 4.470 -0.000 0.000 0.283 164 S C 0.832 175.606 174.600 0.289 0.000 1.170 164 S CA -0.734 57.614 58.200 0.248 0.000 1.008 164 S CB 0.753 64.059 63.200 0.177 0.000 1.026 164 S HN 0.490 nan 8.310 nan 0.000 0.541 165 Y N 0.835 121.340 120.300 0.341 0.000 2.081 165 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 165 Y C 2.951 178.928 175.900 0.128 0.000 1.163 165 Y CA 1.625 59.838 58.100 0.187 0.000 1.135 165 Y CB -0.742 37.821 38.460 0.172 0.000 0.970 165 Y HN 0.860 nan 8.280 nan 0.000 0.498 166 A N 0.010 123.035 122.820 0.342 0.000 1.986 166 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 166 A C 1.671 179.460 177.584 0.343 0.000 1.171 166 A CA 2.192 54.450 52.037 0.368 0.000 0.640 166 A CB -0.592 18.627 19.000 0.364 0.000 0.811 166 A HN 0.435 nan 8.150 nan 0.000 0.451 167 D N -0.298 120.243 120.400 0.236 0.000 2.162 167 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 167 D C 1.984 178.367 176.300 0.138 0.000 0.967 167 D CA 0.594 54.700 54.000 0.176 0.000 0.840 167 D CB -0.288 40.604 40.800 0.154 0.000 0.972 167 D HN 0.439 nan 8.370 nan 0.000 0.482 168 L N 0.607 121.925 121.223 0.159 0.000 1.994 168 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 168 L C 2.516 179.329 176.870 -0.094 0.000 1.071 168 L CA 0.879 55.795 54.840 0.126 0.000 0.745 168 L CB -0.376 41.782 42.059 0.164 0.000 0.892 168 L HN 0.005 nan 8.230 nan 0.000 0.431 169 I N -0.578 119.936 120.570 -0.095 0.000 2.145 169 I HA -0.368 3.802 4.170 -0.000 0.000 0.244 169 I C 2.543 178.489 176.117 -0.284 0.000 1.075 169 I CA 1.776 62.898 61.300 -0.297 0.000 1.332 169 I CB -0.624 37.079 38.000 -0.494 0.000 1.033 169 I HN 0.316 nan 8.210 nan 0.000 0.410 170 T N 0.991 115.535 114.554 -0.017 0.000 2.607 170 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 170 T C 1.842 176.457 174.700 -0.141 0.000 1.049 170 T CA 1.675 63.813 62.100 0.063 0.000 1.162 170 T CB -0.261 68.686 68.868 0.131 0.000 0.863 170 T HN 0.342 nan 8.240 nan 0.000 0.424 171 K N 1.214 121.504 120.400 -0.182 0.000 2.089 171 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 171 K C 2.588 178.821 176.600 -0.612 0.000 1.048 171 K CA 1.348 57.489 56.287 -0.245 0.000 0.926 171 K CB -0.403 32.053 32.500 -0.074 0.000 0.714 171 K HN 0.344 nan 8.250 nan 0.000 0.448 172 A N 2.139 124.251 122.820 -1.180 0.000 1.824 172 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 172 A C 2.217 179.369 177.584 -0.721 0.000 1.209 172 A CA 1.454 52.493 52.037 -1.662 0.000 0.614 172 A CB -0.826 17.312 19.000 -1.437 0.000 0.852 172 A HN 0.182 nan 8.150 nan 0.000 0.447 173 I N -0.390 119.909 120.570 -0.452 0.000 2.143 173 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 173 I C 2.328 178.331 176.117 -0.190 0.000 1.068 173 I CA 2.116 63.270 61.300 -0.243 0.000 1.326 173 I CB -0.482 37.444 38.000 -0.122 0.000 1.028 173 I HN 0.517 nan 8.210 nan 0.000 0.412 174 E N 0.718 120.814 120.200 -0.174 0.000 2.485 174 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 174 E C 1.028 177.577 176.600 -0.085 0.000 1.098 174 E CA 0.466 56.803 56.400 -0.103 0.000 0.878 174 E CB 0.117 29.778 29.700 -0.066 0.000 0.939 174 E HN 0.456 nan 8.360 nan 0.000 0.503 175 S N -1.355 114.275 115.700 -0.116 0.000 2.843 175 S HA 0.241 4.711 4.470 -0.000 0.000 0.249 175 S C -0.162 174.431 174.600 -0.012 0.000 1.047 175 S CA -0.701 57.487 58.200 -0.019 0.000 1.042 175 S CB 0.936 64.182 63.200 0.077 0.000 0.936 175 S HN 0.026 nan 8.310 nan 0.000 0.531 176 S N 0.148 115.811 115.700 -0.061 0.000 2.536 176 S HA 0.781 5.251 4.470 -0.000 0.000 0.298 176 S C 1.188 175.747 174.600 -0.068 0.000 1.083 176 S CA -0.046 58.115 58.200 -0.064 0.000 0.995 176 S CB 1.412 64.538 63.200 -0.123 0.000 1.058 176 S HN 0.565 nan 8.310 nan 0.000 0.488 177 A N 3.676 126.463 122.820 -0.056 0.000 1.834 177 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 177 A C 2.020 179.554 177.584 -0.084 0.000 1.203 177 A CA 2.170 54.176 52.037 -0.052 0.000 0.621 177 A CB -1.800 17.180 19.000 -0.033 0.000 0.841 177 A HN 1.230 nan 8.150 nan 0.000 0.446 178 E N -1.568 118.555 120.200 -0.128 0.000 2.515 178 E HA 0.262 4.612 4.350 -0.000 0.000 0.201 178 E C 1.072 177.550 176.600 -0.203 0.000 1.071 178 E CA 2.113 58.412 56.400 -0.168 0.000 0.880 178 E CB -1.744 27.816 29.700 -0.233 0.000 0.828 178 E HN 1.878 nan 8.360 nan 0.000 0.540 179 K N -0.011 120.283 120.400 -0.177 0.000 3.096 179 K HA -0.181 4.139 4.320 -0.000 0.000 0.266 179 K C 0.252 176.721 176.600 -0.219 0.000 1.043 179 K CA 1.705 57.896 56.287 -0.160 0.000 0.758 179 K CB -2.863 29.572 32.500 -0.107 0.000 1.260 179 K HN 1.425 nan 8.250 nan 0.000 0.481 180 R N -1.306 118.989 120.500 -0.343 0.000 2.561 180 R HA 0.853 5.193 4.340 -0.000 0.000 0.266 180 R C -1.080 174.898 176.300 -0.537 0.000 1.091 180 R CA -1.061 54.762 56.100 -0.462 0.000 0.927 180 R CB 1.355 31.183 30.300 -0.787 0.000 1.240 180 R HN 0.271 nan 8.270 nan 0.000 0.449 181 L N 1.331 122.441 121.223 -0.188 0.000 2.350 181 L HA 0.589 4.928 4.340 -0.000 0.000 0.260 181 L C 0.090 177.257 176.870 0.496 0.000 1.015 181 L CA -1.155 53.733 54.840 0.079 0.000 0.821 181 L CB 2.609 44.681 42.059 0.022 0.000 1.370 181 L HN 0.905 nan 8.230 nan 0.000 0.416 182 T N -0.742 114.146 114.554 0.557 0.000 2.927 182 T HA 0.234 4.584 4.350 -0.000 0.000 0.281 182 T C 0.848 175.665 174.700 0.195 0.000 0.998 182 T CA -0.489 61.841 62.100 0.383 0.000 1.019 182 T CB 1.041 69.988 68.868 0.130 0.000 1.061 182 T HN 0.459 nan 8.240 nan 0.000 0.518 183 L N 2.986 124.296 121.223 0.146 0.000 2.013 183 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 183 L C 2.821 179.380 176.870 -0.519 0.000 1.073 183 L CA 2.962 57.687 54.840 -0.191 0.000 0.753 183 L CB -1.417 40.544 42.059 -0.164 0.000 0.890 183 L HN 0.953 nan 8.230 nan 0.000 0.432 184 S N -1.398 114.137 115.700 -0.274 0.000 2.370 184 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 184 S C 1.824 176.403 174.600 -0.034 0.000 1.033 184 S CA 1.437 59.547 58.200 -0.151 0.000 1.011 184 S CB -0.768 62.435 63.200 0.005 0.000 0.852 184 S HN 0.686 nan 8.310 nan 0.000 0.457 185 Q N 0.869 120.677 119.800 0.014 0.000 2.079 185 Q HA 0.079 4.419 4.340 -0.000 0.000 0.200 185 Q C 2.326 178.388 176.000 0.104 0.000 0.974 185 Q CA 1.408 57.268 55.803 0.095 0.000 0.840 185 Q CB -0.481 28.337 28.738 0.133 0.000 0.898 185 Q HN 0.551 nan 8.270 nan 0.000 0.430 186 I N 0.281 120.843 120.570 -0.013 0.000 2.145 186 I HA -0.343 3.826 4.170 -0.000 0.000 0.244 186 I C 1.990 178.224 176.117 0.195 0.000 1.075 186 I CA 1.383 62.679 61.300 -0.006 0.000 1.332 186 I CB -0.385 37.490 38.000 -0.208 0.000 1.033 186 I HN 0.212 nan 8.210 nan 0.000 0.410 187 Y N 1.263 121.634 120.300 0.118 0.000 2.036 187 Y HA -0.282 4.268 4.550 -0.000 0.000 0.273 187 Y C 2.590 178.642 175.900 0.252 0.000 1.135 187 Y CA 1.232 59.465 58.100 0.222 0.000 1.106 187 Y CB -1.302 37.205 38.460 0.078 0.000 0.976 187 Y HN 0.231 nan 8.280 nan 0.000 0.483 188 E N -1.328 119.091 120.200 0.365 0.000 2.208 188 E HA -0.316 4.034 4.350 -0.000 0.000 0.202 188 E C 2.005 178.718 176.600 0.189 0.000 1.014 188 E CA 1.551 58.090 56.400 0.232 0.000 0.819 188 E CB -0.672 29.136 29.700 0.180 0.000 0.735 188 E HN 0.650 nan 8.360 nan 0.000 0.469 189 W N 1.121 122.454 121.300 0.055 0.000 2.379 189 W HA -0.188 4.471 4.660 -0.001 0.000 0.307 189 W C 2.070 178.571 176.519 -0.031 0.000 1.200 189 W CA 1.354 58.704 57.345 0.009 0.000 1.297 189 W CB -0.019 29.436 29.460 -0.008 0.000 1.140 189 W HN -0.059 nan 8.180 nan 0.000 0.507 190 M N 0.127 119.841 119.600 0.191 0.000 2.073 190 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 190 M C 1.903 178.000 176.300 -0.339 0.000 1.070 190 M CA 1.805 56.991 55.300 -0.190 0.000 1.103 190 M CB -1.918 30.405 32.600 -0.462 0.000 1.321 190 M HN -0.027 nan 8.290 nan 0.000 0.405 191 V N 0.908 120.701 119.914 -0.201 0.000 2.324 191 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 191 V C 2.980 178.981 176.094 -0.154 0.000 1.060 191 V CA 2.894 65.118 62.300 -0.127 0.000 1.042 191 V CB -1.553 30.271 31.823 0.001 0.000 0.650 191 V HN 0.665 nan 8.190 nan 0.000 0.450 192 K N -0.918 119.360 120.400 -0.203 0.000 2.361 192 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 192 K C 1.955 178.331 176.600 -0.372 0.000 1.039 192 K CA 1.334 57.484 56.287 -0.228 0.000 1.001 192 K CB -0.239 32.160 32.500 -0.169 0.000 0.795 192 K HN 0.596 nan 8.250 nan 0.000 0.495 193 S N -0.604 114.707 115.700 -0.648 0.000 2.514 193 S HA 0.217 4.687 4.470 -0.000 0.000 0.223 193 S C 0.373 174.672 174.600 -0.501 0.000 1.046 193 S CA 0.025 57.740 58.200 -0.809 0.000 0.914 193 S CB 0.806 62.833 63.200 -1.956 0.000 0.807 193 S HN 0.182 nan 8.310 nan 0.000 0.497 194 V N 5.106 124.795 119.914 -0.375 0.000 2.347 194 V HA 0.251 4.371 4.120 -0.000 0.000 0.280 194 V C -1.412 174.686 176.094 0.007 0.000 1.021 194 V CA -1.824 60.429 62.300 -0.079 0.000 0.847 194 V CB 1.645 33.523 31.823 0.093 0.000 0.990 194 V HN 0.128 nan 8.190 nan 0.000 0.444 195 P HA -0.263 nan 4.420 nan 0.000 0.215 195 P C 1.462 178.766 177.300 0.007 0.000 1.157 195 P CA 1.521 64.627 63.100 0.010 0.000 0.874 195 P CB 0.160 31.877 31.700 0.029 0.000 0.790 196 Y N -0.018 120.223 120.300 -0.098 0.000 2.465 196 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 196 Y C 1.609 177.215 175.900 -0.489 0.000 1.150 196 Y CA 1.240 59.176 58.100 -0.272 0.000 1.293 196 Y CB -0.927 37.348 38.460 -0.307 0.000 0.977 196 Y HN -0.177 nan 8.280 nan 0.000 0.556 197 F N -1.289 118.433 119.950 -0.381 0.000 2.724 197 F HA 0.223 4.749 4.527 -0.001 0.000 0.306 197 F C 2.180 177.756 175.800 -0.374 0.000 1.100 197 F CA 0.528 58.174 58.000 -0.591 0.000 1.255 197 F CB -0.644 37.874 39.000 -0.803 0.000 1.072 197 F HN -0.160 nan 8.300 nan 0.000 0.589 198 K N 0.435 120.776 120.400 -0.099 0.000 2.242 198 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 198 K C 0.953 177.510 176.600 -0.071 0.000 1.045 198 K CA 2.107 58.346 56.287 -0.079 0.000 0.930 198 K CB -1.307 31.151 32.500 -0.069 0.000 0.726 198 K HN 0.494 nan 8.250 nan 0.000 0.462 199 D N -1.454 118.881 120.400 -0.108 0.000 2.892 199 D HA 0.185 4.825 4.640 -0.000 0.000 0.291 199 D C 0.021 176.275 176.300 -0.076 0.000 1.341 199 D CA -0.336 53.616 54.000 -0.081 0.000 0.844 199 D CB 0.438 41.188 40.800 -0.083 0.000 1.093 199 D HN 0.483 nan 8.370 nan 0.000 0.480 200 K N -0.753 119.629 120.400 -0.030 0.000 2.609 200 K HA 0.250 4.569 4.320 -0.000 0.000 0.195 200 K C 1.581 178.321 176.600 0.233 0.000 1.144 200 K CA -0.074 56.258 56.287 0.075 0.000 1.084 200 K CB 1.294 33.808 32.500 0.024 0.000 0.877 200 K HN 0.118 nan 8.250 nan 0.000 0.540 201 G N 1.621 110.514 108.800 0.155 0.000 2.440 201 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.218 201 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.218 201 G C 0.645 175.608 174.900 0.105 0.000 1.154 201 G CA 1.049 46.250 45.100 0.168 0.000 0.767 201 G HN 0.481 nan 8.290 nan 0.000 0.552 202 D N 0.491 120.932 120.400 0.069 0.000 2.455 202 D HA 0.302 4.941 4.640 -0.000 0.000 0.265 202 D C 1.370 177.681 176.300 0.017 0.000 1.284 202 D CA 0.640 54.660 54.000 0.033 0.000 0.944 202 D CB -0.071 40.745 40.800 0.027 0.000 1.121 202 D HN 0.212 nan 8.370 nan 0.000 0.525 203 S N 1.482 117.165 115.700 -0.029 0.000 2.571 203 S HA -0.151 4.318 4.470 -0.000 0.000 0.245 203 S C 2.287 176.854 174.600 -0.056 0.000 0.976 203 S CA 1.672 59.819 58.200 -0.089 0.000 0.954 203 S CB -0.864 62.264 63.200 -0.119 0.000 0.756 203 S HN 0.833 nan 8.310 nan 0.000 0.535 204 N N 0.388 119.076 118.700 -0.019 0.000 2.396 204 N HA -0.026 4.714 4.740 -0.000 0.000 0.180 204 N C 1.520 177.033 175.510 0.004 0.000 1.028 204 N CA 1.329 54.373 53.050 -0.009 0.000 0.893 204 N CB -0.471 38.016 38.487 -0.000 0.000 0.967 204 N HN 0.667 nan 8.380 nan 0.000 0.440 205 S N -3.863 111.851 115.700 0.023 0.000 2.937 205 S HA 0.569 5.038 4.470 -0.000 0.000 0.252 205 S C 0.575 175.243 174.600 0.113 0.000 1.022 205 S CA 0.543 58.776 58.200 0.055 0.000 1.079 205 S CB -0.289 62.944 63.200 0.054 0.000 1.035 205 S HN 0.758 nan 8.310 nan 0.000 0.594 206 S N 0.544 116.275 115.700 0.051 0.000 2.327 206 S HA 0.840 5.310 4.470 -0.000 0.000 0.203 206 S C 0.844 175.230 174.600 -0.356 0.000 1.326 206 S CA -0.067 58.128 58.200 -0.008 0.000 1.248 206 S CB 0.060 63.309 63.200 0.081 0.000 1.199 206 S HN 0.628 nan 8.310 nan 0.000 0.422 207 A N 0.134 122.836 122.820 -0.197 0.000 2.035 207 A HA 0.547 4.867 4.320 -0.000 0.000 0.208 207 A C 2.077 179.542 177.584 -0.197 0.000 1.206 207 A CA 1.353 53.251 52.037 -0.231 0.000 0.773 207 A CB -0.606 18.322 19.000 -0.120 0.000 0.878 207 A HN 0.771 nan 8.150 nan 0.000 0.469 208 G N 0.269 109.039 108.800 -0.049 0.000 2.453 208 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 208 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 208 G C 1.499 176.436 174.900 0.061 0.000 1.201 208 G CA 1.191 46.327 45.100 0.059 0.000 0.784 208 G HN 0.798 nan 8.290 nan 0.000 0.545 209 W N 1.116 122.447 121.300 0.052 0.000 2.519 209 W HA 0.224 4.884 4.660 -0.000 0.000 0.266 209 W C 1.687 178.040 176.519 -0.277 0.000 1.253 209 W CA 0.772 58.086 57.345 -0.052 0.000 1.274 209 W CB -0.434 29.208 29.460 0.304 0.000 1.114 209 W HN 0.209 nan 8.180 nan 0.000 0.596 210 K N 0.693 120.567 120.400 -0.876 0.000 2.076 210 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 210 K C 2.062 178.439 176.600 -0.373 0.000 1.051 210 K CA 1.276 57.035 56.287 -0.879 0.000 0.949 210 K CB -0.362 31.430 32.500 -1.180 0.000 0.726 210 K HN -0.085 nan 8.250 nan 0.000 0.443 211 N N 0.945 119.468 118.700 -0.295 0.000 2.058 211 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 211 N C 1.608 177.040 175.510 -0.131 0.000 1.037 211 N CA 1.659 54.612 53.050 -0.161 0.000 0.848 211 N CB -0.272 38.140 38.487 -0.124 0.000 1.021 211 N HN -0.075 nan 8.380 nan 0.000 0.422 212 S N 0.700 116.296 115.700 -0.173 0.000 2.359 212 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 212 S C 2.083 176.536 174.600 -0.246 0.000 1.039 212 S CA 1.135 59.224 58.200 -0.185 0.000 1.042 212 S CB -0.350 62.605 63.200 -0.409 0.000 0.915 212 S HN 0.366 nan 8.310 nan 0.000 0.439 213 I N 1.055 121.387 120.570 -0.397 0.000 2.264 213 I HA -0.238 3.931 4.170 -0.000 0.000 0.248 213 I C 2.626 178.609 176.117 -0.224 0.000 1.111 213 I CA 1.291 62.419 61.300 -0.286 0.000 1.382 213 I CB -0.342 37.556 38.000 -0.171 0.000 1.060 213 I HN 0.254 nan 8.210 nan 0.000 0.418 214 R N -0.672 119.740 120.500 -0.147 0.000 2.115 214 R HA -0.196 4.144 4.340 -0.000 0.000 0.230 214 R C 2.320 178.588 176.300 -0.054 0.000 1.111 214 R CA 1.219 57.243 56.100 -0.126 0.000 0.976 214 R CB -0.467 29.807 30.300 -0.044 0.000 0.870 214 R HN 0.404 nan 8.270 nan 0.000 0.445 215 H N 1.353 120.359 119.070 -0.108 0.000 2.299 215 H HA -0.016 4.540 4.556 -0.000 0.000 0.302 215 H C 1.786 177.096 175.328 -0.031 0.000 1.078 215 H CA 1.701 57.722 56.048 -0.044 0.000 1.323 215 H CB -0.232 29.520 29.762 -0.016 0.000 1.381 215 H HN 0.105 nan 8.280 nan 0.000 0.498 216 N N 0.217 118.885 118.700 -0.054 0.000 2.036 216 N HA -0.172 4.568 4.740 -0.000 0.000 0.195 216 N C 2.129 177.595 175.510 -0.073 0.000 1.037 216 N CA 1.497 54.515 53.050 -0.054 0.000 0.855 216 N CB -0.317 38.194 38.487 0.040 0.000 1.033 216 N HN 0.299 nan 8.380 nan 0.000 0.423 217 L N 0.671 121.707 121.223 -0.312 0.000 1.915 217 L HA -0.221 4.119 4.340 -0.000 0.000 0.225 217 L C 2.538 179.274 176.870 -0.222 0.000 1.084 217 L CA 1.388 55.879 54.840 -0.581 0.000 0.788 217 L CB -0.932 40.412 42.059 -1.191 0.000 0.892 217 L HN 0.147 nan 8.230 nan 0.000 0.434 218 S N -0.902 114.699 115.700 -0.165 0.000 2.461 218 S HA -0.209 4.261 4.470 -0.000 0.000 0.249 218 S C 1.569 176.218 174.600 0.081 0.000 1.012 218 S CA 1.428 59.686 58.200 0.097 0.000 0.982 218 S CB -0.161 63.109 63.200 0.116 0.000 0.764 218 S HN 0.251 nan 8.310 nan 0.000 0.506 219 L N 1.114 122.336 121.223 -0.001 0.000 2.296 219 L HA 0.300 4.640 4.340 -0.000 0.000 0.193 219 L C 1.461 178.340 176.870 0.015 0.000 1.123 219 L CA 1.794 56.614 54.840 -0.033 0.000 0.805 219 L CB -1.381 40.548 42.059 -0.215 0.000 1.004 219 L HN 0.459 nan 8.230 nan 0.000 0.478 220 H N -0.793 118.293 119.070 0.027 0.000 2.975 220 H HA 0.307 4.863 4.556 -0.000 0.000 0.303 220 H C 1.449 176.765 175.328 -0.021 0.000 1.023 220 H CA 0.273 56.315 56.048 -0.010 0.000 1.473 220 H CB -0.310 29.422 29.762 -0.049 0.000 1.498 220 H HN 0.453 nan 8.280 nan 0.000 0.549 221 S N 1.561 117.240 115.700 -0.035 0.000 2.641 221 S HA -0.150 4.320 4.470 -0.000 0.000 0.239 221 S C 1.748 176.284 174.600 -0.106 0.000 0.972 221 S CA 0.922 59.110 58.200 -0.020 0.000 0.954 221 S CB -0.289 62.902 63.200 -0.016 0.000 0.767 221 S HN 0.792 nan 8.310 nan 0.000 0.539 222 K N 0.068 120.293 120.400 -0.291 0.000 2.211 222 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 222 K C -0.714 175.556 176.600 -0.551 0.000 1.050 222 K CA 0.672 56.645 56.287 -0.523 0.000 0.945 222 K CB 0.007 31.989 32.500 -0.864 0.000 0.732 222 K HN 0.456 nan 8.250 nan 0.000 0.451 223 F N 1.337 121.324 119.950 0.063 0.000 2.480 223 F HA 0.393 4.920 4.527 -0.000 0.000 0.329 223 F C 0.122 176.075 175.800 0.255 0.000 1.091 223 F CA -1.506 56.578 58.000 0.140 0.000 0.972 223 F CB 1.207 40.262 39.000 0.091 0.000 1.150 223 F HN -0.118 nan 8.300 nan 0.000 0.467 224 I N -0.366 120.470 120.570 0.442 0.000 2.646 224 I HA 0.681 4.850 4.170 -0.000 0.000 0.299 224 I C -0.700 175.495 176.117 0.130 0.000 1.036 224 I CA -1.147 60.315 61.300 0.269 0.000 1.074 224 I CB 2.228 40.300 38.000 0.119 0.000 1.258 224 I HN 0.575 nan 8.210 nan 0.000 0.430 225 R N 4.267 124.661 120.500 -0.177 0.000 2.202 225 R HA 0.628 4.968 4.340 -0.000 0.000 0.334 225 R C -1.464 174.657 176.300 -0.298 0.000 1.036 225 R CA -0.375 55.343 56.100 -0.636 0.000 0.878 225 R CB 1.215 31.041 30.300 -0.790 0.000 1.067 225 R HN 0.676 nan 8.270 nan 0.000 0.457 226 V N 4.920 124.707 119.914 -0.211 0.000 2.448 226 V HA 0.166 4.286 4.120 -0.000 0.000 0.295 226 V C -0.012 176.065 176.094 -0.029 0.000 1.025 226 V CA -0.766 61.507 62.300 -0.046 0.000 0.859 226 V CB 1.564 33.426 31.823 0.065 0.000 0.988 226 V HN 0.763 nan 8.190 nan 0.000 0.431 227 Q N 4.292 124.059 119.800 -0.056 0.000 2.263 227 Q HA -0.017 4.323 4.340 -0.000 0.000 0.289 227 Q C -0.089 175.850 176.000 -0.103 0.000 1.061 227 Q CA 0.354 56.098 55.803 -0.099 0.000 0.927 227 Q CB 0.381 29.074 28.738 -0.076 0.000 1.154 227 Q HN 0.781 nan 8.270 nan 0.000 0.378 228 N N 4.575 123.091 118.700 -0.307 0.000 2.444 228 N HA 0.095 4.835 4.740 -0.000 0.000 0.262 228 N C -1.192 174.127 175.510 -0.319 0.000 0.974 228 N CA -0.194 52.531 53.050 -0.541 0.000 0.933 228 N CB 1.109 38.846 38.487 -1.249 0.000 1.137 228 N HN 0.625 nan 8.380 nan 0.000 0.498 229 E N 1.640 121.734 120.200 -0.176 0.000 2.324 229 E HA 0.433 4.783 4.350 -0.000 0.000 0.271 229 E C -0.010 176.512 176.600 -0.131 0.000 1.028 229 E CA 0.071 56.401 56.400 -0.116 0.000 0.890 229 E CB 0.676 30.346 29.700 -0.049 0.000 1.004 229 E HN 0.788 nan 8.360 nan 0.000 0.431 230 G N 1.285 110.015 108.800 -0.117 0.000 2.350 230 G HA2 0.340 4.300 3.960 -0.000 0.000 0.305 230 G HA3 0.340 4.300 3.960 -0.000 0.000 0.305 230 G C -0.685 174.155 174.900 -0.101 0.000 1.479 230 G CA -0.481 44.556 45.100 -0.105 0.000 0.949 230 G HN 0.567 nan 8.290 nan 0.000 0.651 231 T N -0.877 113.630 114.554 -0.078 0.000 2.882 231 T HA 0.707 5.056 4.350 -0.000 0.000 0.287 231 T C 1.632 176.288 174.700 -0.074 0.000 0.992 231 T CA 1.082 63.141 62.100 -0.068 0.000 1.076 231 T CB 0.865 69.704 68.868 -0.049 0.000 0.961 231 T HN 2.540 nan 8.240 nan 0.000 0.490 232 G N 1.657 110.414 108.800 -0.071 0.000 2.233 232 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.270 232 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.270 232 G C 0.227 175.073 174.900 -0.090 0.000 1.011 232 G CA 0.784 45.843 45.100 -0.068 0.000 0.762 232 G HN 0.921 nan 8.290 nan 0.000 0.511 233 K N 0.213 120.537 120.400 -0.127 0.000 2.138 233 K HA 0.585 4.905 4.320 -0.000 0.000 0.263 233 K C 0.782 177.261 176.600 -0.201 0.000 0.965 233 K CA -0.148 56.030 56.287 -0.181 0.000 0.868 233 K CB 1.734 34.083 32.500 -0.252 0.000 1.083 233 K HN 0.147 nan 8.250 nan 0.000 0.443 234 S N 0.814 116.390 115.700 -0.206 0.000 2.625 234 S HA 0.104 4.573 4.470 -0.000 0.000 0.258 234 S C 0.127 174.556 174.600 -0.285 0.000 1.256 234 S CA -0.409 57.682 58.200 -0.180 0.000 0.983 234 S CB 0.812 63.948 63.200 -0.107 0.000 1.032 234 S HN 0.504 nan 8.310 nan 0.000 0.572 235 S N -0.319 115.237 115.700 -0.239 0.000 2.554 235 S HA 0.389 4.859 4.470 -0.000 0.000 0.278 235 S C -0.815 173.631 174.600 -0.257 0.000 1.242 235 S CA -0.620 57.380 58.200 -0.334 0.000 1.051 235 S CB 0.094 63.045 63.200 -0.415 0.000 0.986 235 S HN 0.583 nan 8.310 nan 0.000 0.502 236 W N 2.563 123.694 121.300 -0.281 0.000 2.126 236 W HA 0.340 5.000 4.660 -0.000 0.000 0.346 236 W C -0.613 175.700 176.519 -0.343 0.000 1.279 236 W CA -0.818 56.412 57.345 -0.192 0.000 1.259 236 W CB 0.627 30.010 29.460 -0.129 0.000 1.133 236 W HN 0.590 nan 8.180 nan 0.000 0.592 237 W N 3.851 125.304 121.300 0.255 0.000 2.756 237 W HA 0.475 5.135 4.660 -0.001 0.000 0.333 237 W C -0.493 176.033 176.519 0.013 0.000 1.025 237 W CA -0.691 56.702 57.345 0.079 0.000 1.246 237 W CB 1.049 30.498 29.460 -0.019 0.000 1.358 237 W HN -0.083 nan 8.180 nan 0.000 0.444 238 M N 3.247 123.018 119.600 0.286 0.000 2.690 238 M HA 0.464 4.944 4.480 -0.000 0.000 0.302 238 M C -0.624 175.817 176.300 0.234 0.000 1.234 238 M CA -1.225 54.169 55.300 0.157 0.000 0.853 238 M CB 1.511 34.134 32.600 0.038 0.000 1.748 238 M HN -0.061 nan 8.290 nan 0.000 0.469 239 L N 2.092 123.407 121.223 0.154 0.000 2.416 239 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 239 L C 0.174 177.087 176.870 0.072 0.000 1.161 239 L CA 0.247 55.171 54.840 0.140 0.000 0.845 239 L CB -0.287 41.811 42.059 0.066 0.000 1.119 239 L HN 0.674 nan 8.230 nan 0.000 0.464 240 N N 5.200 123.921 118.700 0.036 0.000 2.470 240 N HA 0.228 4.968 4.740 -0.000 0.000 0.268 240 N C -2.110 173.391 175.510 -0.015 0.000 1.136 240 N CA -0.765 52.292 53.050 0.012 0.000 0.961 240 N CB 0.839 39.320 38.487 -0.010 0.000 1.067 240 N HN 0.440 nan 8.380 nan 0.000 0.468 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 241 P CB 0.000 31.694 31.700 -0.010 0.000 0.726