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 3ldq_1_B DATA FIRST_RESID 150 DATA SEQUENCE GNSPQEEVEL KKLKHLEKSV EKIADQLEEL NKELTGIQQG FLPKDLQAEA DATA SEQUENCE LcKLDRRVKA TIEQFMKILE EIDTLILPEN FKDSRLKRKG LVKKVQAFLA DATA SEQUENCE ECDTVEQNIc Q 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 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 150 G C 0.000 174.903 174.900 0.005 0.000 0.946 150 G CA 0.000 45.111 45.100 0.019 0.000 0.502 151 N N 2.065 120.751 118.700 -0.023 0.000 2.132 151 N HA 0.299 5.040 4.740 0.001 0.000 0.280 151 N C 0.351 175.821 175.510 -0.068 0.000 1.318 151 N CA 1.127 54.136 53.050 -0.068 0.000 0.822 151 N CB 0.741 39.189 38.487 -0.064 0.000 1.058 151 N HN 0.472 nan 8.380 nan 0.000 0.489 152 S N 1.925 117.551 115.700 -0.124 0.000 2.578 152 S HA 0.526 4.997 4.470 0.001 0.000 0.301 152 S C -1.859 172.676 174.600 -0.108 0.000 1.091 152 S CA -1.541 56.614 58.200 -0.076 0.000 1.032 152 S CB 2.226 65.428 63.200 0.003 0.000 1.064 152 S HN 0.178 nan 8.310 nan 0.000 0.508 153 P HA -0.133 nan 4.420 nan 0.000 0.215 153 P C 1.556 178.829 177.300 -0.046 0.000 1.153 153 P CA 1.214 64.290 63.100 -0.041 0.000 0.853 153 P CB 0.051 31.745 31.700 -0.010 0.000 0.788 154 Q N 0.592 120.388 119.800 -0.007 0.000 2.181 154 Q HA -0.219 4.122 4.340 0.001 0.000 0.205 154 Q C 2.132 178.102 176.000 -0.049 0.000 0.980 154 Q CA 1.828 57.662 55.803 0.051 0.000 0.862 154 Q CB -0.850 28.014 28.738 0.211 0.000 0.905 154 Q HN 0.318 nan 8.270 nan 0.000 0.429 155 E N -0.596 119.368 120.200 -0.394 0.000 2.153 155 E HA -0.214 4.137 4.350 0.001 0.000 0.194 155 E C 1.425 177.874 176.600 -0.252 0.000 0.988 155 E CA 1.013 57.027 56.400 -0.644 0.000 0.811 155 E CB 0.054 29.041 29.700 -1.188 0.000 0.746 155 E HN 0.366 nan 8.360 nan 0.000 0.466 156 E N 0.237 120.337 120.200 -0.166 0.000 2.097 156 E HA -0.196 4.155 4.350 0.001 0.000 0.196 156 E C 2.230 178.806 176.600 -0.040 0.000 1.000 156 E CA 1.233 57.583 56.400 -0.084 0.000 0.804 156 E CB -0.356 29.308 29.700 -0.060 0.000 0.740 156 E HN 0.249 nan 8.360 nan 0.000 0.454 157 V N 2.074 121.976 119.914 -0.020 0.000 2.343 157 V HA -0.212 3.909 4.120 0.001 0.000 0.247 157 V C 2.248 178.358 176.094 0.027 0.000 1.051 157 V CA 1.772 64.079 62.300 0.010 0.000 1.036 157 V CB -0.415 31.426 31.823 0.030 0.000 0.654 157 V HN 0.192 nan 8.190 nan 0.000 0.451 158 E N 0.168 120.393 120.200 0.041 0.000 2.072 158 E HA -0.091 4.260 4.350 0.001 0.000 0.190 158 E C 2.260 178.886 176.600 0.044 0.000 0.982 158 E CA 0.871 57.314 56.400 0.072 0.000 0.803 158 E CB -0.317 29.474 29.700 0.151 0.000 0.755 158 E HN 0.499 nan 8.360 nan 0.000 0.453 159 L N 0.932 122.159 121.223 0.006 0.000 2.083 159 L HA -0.175 4.166 4.340 0.001 0.000 0.209 159 L C 2.689 179.571 176.870 0.021 0.000 1.083 159 L CA 1.241 56.083 54.840 0.004 0.000 0.752 159 L CB -0.340 41.701 42.059 -0.030 0.000 0.899 159 L HN 0.070 nan 8.230 nan 0.000 0.433 160 K N 0.455 120.866 120.400 0.018 0.000 2.025 160 K HA -0.183 4.137 4.320 0.001 0.000 0.207 160 K C 2.133 178.768 176.600 0.059 0.000 1.049 160 K CA 1.306 57.611 56.287 0.030 0.000 0.933 160 K CB 0.088 32.596 32.500 0.013 0.000 0.714 160 K HN 0.152 nan 8.250 nan 0.000 0.438 161 K N 0.504 120.937 120.400 0.054 0.000 2.044 161 K HA -0.188 4.133 4.320 0.001 0.000 0.210 161 K C 2.127 178.791 176.600 0.108 0.000 1.049 161 K CA 1.764 58.098 56.287 0.078 0.000 0.927 161 K CB -0.276 32.262 32.500 0.064 0.000 0.713 161 K HN 0.146 nan 8.250 nan 0.000 0.443 162 L N 1.161 122.432 121.223 0.081 0.000 2.083 162 L HA -0.189 4.151 4.340 0.001 0.000 0.209 162 L C 2.313 179.227 176.870 0.074 0.000 1.083 162 L CA 1.330 56.214 54.840 0.074 0.000 0.752 162 L CB -0.262 41.832 42.059 0.059 0.000 0.899 162 L HN 0.152 nan 8.230 nan 0.000 0.433 163 K N -1.108 119.337 120.400 0.075 0.000 2.057 163 K HA -0.226 4.095 4.320 0.001 0.000 0.206 163 K C 2.109 178.761 176.600 0.088 0.000 1.050 163 K CA 1.411 57.739 56.287 0.070 0.000 0.935 163 K CB -0.277 32.259 32.500 0.060 0.000 0.715 163 K HN 0.262 nan 8.250 nan 0.000 0.439 164 H N 1.226 120.309 119.070 0.023 0.000 2.319 164 H HA -0.059 4.498 4.556 0.001 0.000 0.299 164 H C 1.821 177.167 175.328 0.029 0.000 1.092 164 H CA 1.605 57.666 56.048 0.022 0.000 1.302 164 H CB -0.185 29.588 29.762 0.018 0.000 1.373 164 H HN 0.020 nan 8.280 nan 0.000 0.497 165 L N 0.153 121.399 121.223 0.038 0.000 2.079 165 L HA -0.167 4.174 4.340 0.001 0.000 0.210 165 L C 2.427 179.292 176.870 -0.008 0.000 1.081 165 L CA 1.737 56.573 54.840 -0.006 0.000 0.752 165 L CB -0.411 41.685 42.059 0.062 0.000 0.896 165 L HN 0.423 nan 8.230 nan 0.000 0.433 166 E N 0.143 120.354 120.200 0.018 0.000 2.085 166 E HA -0.245 4.105 4.350 0.001 0.000 0.194 166 E C 2.196 178.802 176.600 0.010 0.000 0.994 166 E CA 1.203 57.625 56.400 0.036 0.000 0.801 166 E CB -0.050 29.676 29.700 0.043 0.000 0.743 166 E HN 0.426 nan 8.360 nan 0.000 0.453 167 K N 0.443 120.818 120.400 -0.042 0.000 2.057 167 K HA -0.071 4.250 4.320 0.001 0.000 0.206 167 K C 2.418 178.955 176.600 -0.105 0.000 1.050 167 K CA 1.269 57.515 56.287 -0.069 0.000 0.935 167 K CB -0.033 32.414 32.500 -0.089 0.000 0.715 167 K HN -0.059 nan 8.250 nan 0.000 0.439 168 S N 0.798 116.392 115.700 -0.177 0.000 2.374 168 S HA -0.147 4.323 4.470 0.001 0.000 0.227 168 S C 2.094 176.649 174.600 -0.076 0.000 1.037 168 S CA 1.377 59.486 58.200 -0.152 0.000 1.024 168 S CB -0.322 62.774 63.200 -0.173 0.000 0.861 168 S HN 0.046 nan 8.310 nan 0.000 0.456 169 V N 1.928 121.847 119.914 0.008 0.000 2.332 169 V HA -0.216 3.904 4.120 0.001 0.000 0.248 169 V C 2.345 178.471 176.094 0.053 0.000 1.055 169 V CA 1.786 64.162 62.300 0.126 0.000 1.038 169 V CB -0.757 31.209 31.823 0.237 0.000 0.651 169 V HN 0.504 nan 8.190 nan 0.000 0.450 170 E N -0.108 120.107 120.200 0.024 0.000 2.097 170 E HA -0.226 4.125 4.350 0.001 0.000 0.196 170 E C 2.446 178.998 176.600 -0.080 0.000 1.000 170 E CA 1.743 58.133 56.400 -0.016 0.000 0.804 170 E CB -0.175 29.527 29.700 0.004 0.000 0.740 170 E HN 0.446 nan 8.360 nan 0.000 0.454 171 K N 0.174 120.517 120.400 -0.094 0.000 2.097 171 K HA -0.092 4.228 4.320 0.001 0.000 0.206 171 K C 2.077 178.572 176.600 -0.175 0.000 1.049 171 K CA 1.136 57.353 56.287 -0.117 0.000 0.933 171 K CB -0.420 32.013 32.500 -0.113 0.000 0.717 171 K HN 0.267 nan 8.250 nan 0.000 0.442 172 I N 0.514 120.934 120.570 -0.250 0.000 2.333 172 I HA -0.086 4.085 4.170 0.001 0.000 0.246 172 I C 2.680 178.563 176.117 -0.390 0.000 1.106 172 I CA 1.095 62.136 61.300 -0.431 0.000 1.411 172 I CB -0.496 37.007 38.000 -0.828 0.000 1.082 172 I HN 0.194 nan 8.210 nan 0.000 0.420 173 A N 0.749 123.374 122.820 -0.326 0.000 1.940 173 A HA -0.251 4.069 4.320 0.001 0.000 0.219 173 A C 1.930 179.368 177.584 -0.244 0.000 1.176 173 A CA 2.140 53.907 52.037 -0.450 0.000 0.631 173 A CB -0.601 17.950 19.000 -0.748 0.000 0.814 173 A HN 0.349 nan 8.150 nan 0.000 0.446 174 D N -0.526 119.773 120.400 -0.169 0.000 2.144 174 D HA -0.139 4.501 4.640 0.001 0.000 0.199 174 D C 2.152 178.396 176.300 -0.094 0.000 0.984 174 D CA 1.383 55.323 54.000 -0.101 0.000 0.834 174 D CB -0.397 40.355 40.800 -0.080 0.000 0.955 174 D HN 0.639 nan 8.370 nan 0.000 0.465 175 Q N -0.222 119.503 119.800 -0.126 0.000 2.124 175 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 175 Q C 2.133 178.085 176.000 -0.080 0.000 0.977 175 Q CA 0.583 56.321 55.803 -0.108 0.000 0.850 175 Q CB -0.069 28.582 28.738 -0.145 0.000 0.901 175 Q HN 0.169 nan 8.270 nan 0.000 0.429 176 L N 0.996 122.168 121.223 -0.086 0.000 2.027 176 L HA -0.171 4.170 4.340 0.001 0.000 0.206 176 L C 1.908 178.773 176.870 -0.008 0.000 1.074 176 L CA 1.823 56.648 54.840 -0.025 0.000 0.745 176 L CB -0.352 41.718 42.059 0.017 0.000 0.898 176 L HN 0.050 nan 8.230 nan 0.000 0.433 177 E N -0.007 120.181 120.200 -0.021 0.000 2.085 177 E HA -0.193 4.158 4.350 0.001 0.000 0.194 177 E C 2.151 178.748 176.600 -0.005 0.000 0.994 177 E CA 1.116 57.515 56.400 -0.001 0.000 0.801 177 E CB -0.292 29.410 29.700 0.003 0.000 0.743 177 E HN 0.524 nan 8.360 nan 0.000 0.453 178 E N 0.535 120.723 120.200 -0.019 0.000 2.058 178 E HA -0.144 4.206 4.350 0.001 0.000 0.194 178 E C 2.419 179.012 176.600 -0.011 0.000 0.997 178 E CA 0.483 56.873 56.400 -0.017 0.000 0.801 178 E CB -0.355 29.329 29.700 -0.027 0.000 0.746 178 E HN 0.282 nan 8.360 nan 0.000 0.450 179 L N 1.255 122.470 121.223 -0.013 0.000 1.990 179 L HA -0.239 4.102 4.340 0.001 0.000 0.213 179 L C 2.301 179.173 176.870 0.004 0.000 1.072 179 L CA 1.165 56.002 54.840 -0.005 0.000 0.755 179 L CB -0.486 41.571 42.059 -0.003 0.000 0.889 179 L HN 0.127 nan 8.230 nan 0.000 0.432 180 N N 0.135 118.842 118.700 0.011 0.000 2.149 180 N HA -0.189 4.552 4.740 0.001 0.000 0.188 180 N C 1.756 177.273 175.510 0.012 0.000 1.019 180 N CA 1.321 54.381 53.050 0.017 0.000 0.857 180 N CB -0.058 38.445 38.487 0.027 0.000 0.997 180 N HN 0.360 nan 8.380 nan 0.000 0.426 181 K N 0.890 121.295 120.400 0.008 0.000 2.057 181 K HA -0.064 4.257 4.320 0.001 0.000 0.206 181 K C 1.849 178.451 176.600 0.004 0.000 1.050 181 K CA 0.957 57.248 56.287 0.006 0.000 0.935 181 K CB 0.006 32.508 32.500 0.004 0.000 0.715 181 K HN 0.341 nan 8.250 nan 0.000 0.439 182 E N 0.921 121.122 120.200 0.002 0.000 2.072 182 E HA -0.200 4.150 4.350 0.001 0.000 0.191 182 E C 2.011 178.613 176.600 0.003 0.000 0.985 182 E CA 0.760 57.160 56.400 0.001 0.000 0.801 182 E CB -0.167 29.532 29.700 -0.002 0.000 0.750 182 E HN 0.079 nan 8.360 nan 0.000 0.452 183 L N 1.538 122.764 121.223 0.005 0.000 1.997 183 L HA -0.240 4.101 4.340 0.001 0.000 0.216 183 L C 2.240 179.114 176.870 0.007 0.000 1.074 183 L CA 2.169 57.013 54.840 0.007 0.000 0.763 183 L CB -0.982 41.083 42.059 0.010 0.000 0.890 183 L HN 0.075 nan 8.230 nan 0.000 0.434 184 T N -0.561 113.998 114.554 0.008 0.000 2.684 184 T HA -0.147 4.203 4.350 0.001 0.000 0.267 184 T C 1.732 176.435 174.700 0.005 0.000 1.036 184 T CA 1.382 63.486 62.100 0.007 0.000 1.148 184 T CB -1.146 67.727 68.868 0.008 0.000 0.863 184 T HN 0.610 nan 8.240 nan 0.000 0.436 185 G N 1.411 110.213 108.800 0.004 0.000 2.491 185 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 185 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 185 G C 1.542 176.443 174.900 0.003 0.000 1.180 185 G CA 0.870 45.972 45.100 0.003 0.000 0.774 185 G HN 0.493 nan 8.290 nan 0.000 0.562 186 I N 0.262 120.834 120.570 0.003 0.000 2.099 186 I HA -0.270 3.900 4.170 0.001 0.000 0.239 186 I C 3.092 179.211 176.117 0.003 0.000 1.066 186 I CA 1.635 62.937 61.300 0.002 0.000 1.324 186 I CB -0.344 37.658 38.000 0.002 0.000 1.037 186 I HN 0.233 nan 8.210 nan 0.000 0.401 187 Q N 0.225 120.027 119.800 0.004 0.000 2.170 187 Q HA -0.264 4.077 4.340 0.001 0.000 0.203 187 Q C 1.957 177.960 176.000 0.004 0.000 0.976 187 Q CA 1.194 57.000 55.803 0.004 0.000 0.858 187 Q CB -0.297 28.444 28.738 0.006 0.000 0.907 187 Q HN 0.536 nan 8.270 nan 0.000 0.433 188 Q N 1.095 120.897 119.800 0.004 0.000 2.671 188 Q HA -0.118 4.222 4.340 0.001 0.000 0.220 188 Q C 0.053 176.054 176.000 0.003 0.000 0.968 188 Q CA 0.598 56.403 55.803 0.003 0.000 0.958 188 Q CB -0.858 27.882 28.738 0.003 0.000 0.991 188 Q HN 0.358 nan 8.270 nan 0.000 0.589 189 G N -1.184 107.617 108.800 0.003 0.000 2.274 189 G HA2 -0.253 3.707 3.960 0.001 0.000 0.251 189 G HA3 -0.253 3.707 3.960 0.001 0.000 0.251 189 G C -0.145 174.756 174.900 0.002 0.000 0.836 189 G CA 0.385 45.486 45.100 0.002 0.000 1.246 189 G HN 0.638 nan 8.290 nan 0.000 0.355 190 F N 2.041 121.992 119.950 0.001 0.000 2.640 190 F HA 0.667 5.195 4.527 0.001 0.000 0.285 190 F C 1.415 177.215 175.800 0.001 0.000 1.031 190 F CA 0.387 58.388 58.000 0.001 0.000 1.240 190 F CB 0.120 39.121 39.000 0.001 0.000 1.011 190 F HN 0.399 nan 8.300 nan 0.000 0.656 191 L N 1.550 122.773 121.223 0.001 0.000 2.399 191 L HA 0.500 4.841 4.340 0.001 0.000 0.266 191 L C -2.295 174.576 176.870 0.001 0.000 1.114 191 L CA -1.883 52.958 54.840 0.001 0.000 0.804 191 L CB 0.531 42.590 42.059 0.001 0.000 1.146 191 L HN 0.033 nan 8.230 nan 0.000 0.451 192 P HA -0.005 nan 4.420 nan 0.000 0.267 192 P C 0.128 177.429 177.300 0.001 0.000 1.201 192 P CA -0.238 62.863 63.100 0.001 0.000 0.775 192 P CB 0.457 32.157 31.700 0.001 0.000 0.854 193 K N 1.943 122.344 120.400 0.001 0.000 2.103 193 K HA -0.161 4.159 4.320 0.001 0.000 0.207 193 K C 1.376 177.977 176.600 0.001 0.000 1.048 193 K CA 1.853 58.141 56.287 0.002 0.000 0.930 193 K CB -0.749 31.752 32.500 0.002 0.000 0.716 193 K HN 0.661 nan 8.250 nan 0.000 0.444 194 D N 0.658 121.058 120.400 0.001 0.000 2.117 194 D HA -0.166 4.475 4.640 0.001 0.000 0.197 194 D C 1.884 178.184 176.300 0.001 0.000 0.987 194 D CA 0.876 54.876 54.000 0.001 0.000 0.829 194 D CB -0.374 40.427 40.800 0.001 0.000 0.961 194 D HN 0.027 nan 8.370 nan 0.000 0.460 195 L N 0.683 121.907 121.223 0.001 0.000 2.109 195 L HA -0.063 4.277 4.340 0.001 0.000 0.207 195 L C 2.703 179.573 176.870 0.001 0.000 1.086 195 L CA 1.063 55.903 54.840 0.000 0.000 0.760 195 L CB -1.175 40.884 42.059 0.000 0.000 0.910 195 L HN 0.109 nan 8.230 nan 0.000 0.437 196 Q N 0.050 119.850 119.800 0.001 0.000 2.061 196 Q HA -0.255 4.085 4.340 0.001 0.000 0.204 196 Q C 2.149 178.150 176.000 0.002 0.000 0.984 196 Q CA 2.230 58.034 55.803 0.001 0.000 0.846 196 Q CB -0.040 28.699 28.738 0.002 0.000 0.902 196 Q HN 0.470 nan 8.270 nan 0.000 0.421 197 A N 1.085 123.906 122.820 0.002 0.000 1.908 197 A HA -0.253 4.068 4.320 0.001 0.000 0.218 197 A C 1.963 179.548 177.584 0.002 0.000 1.181 197 A CA 1.786 53.824 52.037 0.002 0.000 0.627 197 A CB -0.798 18.203 19.000 0.002 0.000 0.818 197 A HN 0.675 nan 8.150 nan 0.000 0.445 198 E N -0.167 120.034 120.200 0.001 0.000 2.058 198 E HA -0.181 4.169 4.350 0.001 0.000 0.194 198 E C 2.114 178.714 176.600 0.000 0.000 0.997 198 E CA 1.290 57.691 56.400 0.000 0.000 0.801 198 E CB -0.289 29.411 29.700 -0.000 0.000 0.746 198 E HN 0.543 nan 8.360 nan 0.000 0.450 199 A N 0.714 123.534 122.820 0.000 0.000 1.930 199 A HA -0.115 4.206 4.320 0.001 0.000 0.217 199 A C 2.182 179.767 177.584 0.000 0.000 1.175 199 A CA 0.991 53.028 52.037 -0.000 0.000 0.627 199 A CB -0.501 18.499 19.000 -0.000 0.000 0.815 199 A HN 0.326 nan 8.150 nan 0.000 0.443 200 L N -1.076 120.149 121.223 0.002 0.000 2.156 200 L HA -0.178 4.163 4.340 0.001 0.000 0.208 200 L C 2.483 179.355 176.870 0.003 0.000 1.095 200 L CA 0.780 55.622 54.840 0.003 0.000 0.770 200 L CB -0.429 41.633 42.059 0.004 0.000 0.914 200 L HN 0.479 nan 8.230 nan 0.000 0.439 201 c N -0.357 118.244 118.600 0.002 0.000 2.450 201 c HA -0.101 4.470 4.570 0.001 0.000 0.279 201 c C 2.738 176.829 174.090 0.001 0.000 1.335 201 c CA 0.427 56.757 56.329 0.002 0.000 1.749 201 c CB -0.538 41.973 42.510 0.002 0.000 1.963 201 c HN 0.409 nan 8.230 nan 0.000 0.501 202 K N 0.653 121.053 120.400 -0.001 0.000 2.097 202 K HA -0.056 4.264 4.320 0.001 0.000 0.205 202 K C 1.878 178.476 176.600 -0.004 0.000 1.050 202 K CA 1.092 57.378 56.287 -0.003 0.000 0.938 202 K CB -0.222 32.276 32.500 -0.004 0.000 0.718 202 K HN 0.492 nan 8.250 nan 0.000 0.442 203 L N 1.059 122.281 121.223 -0.002 0.000 2.046 203 L HA -0.224 4.117 4.340 0.001 0.000 0.208 203 L C 2.472 179.343 176.870 0.002 0.000 1.077 203 L CA 1.253 56.092 54.840 -0.001 0.000 0.747 203 L CB -0.554 41.506 42.059 0.002 0.000 0.896 203 L HN 0.364 nan 8.230 nan 0.000 0.432 204 D N 0.485 120.888 120.400 0.004 0.000 2.104 204 D HA -0.227 4.414 4.640 0.001 0.000 0.194 204 D C 2.194 178.497 176.300 0.005 0.000 0.994 204 D CA 1.376 55.381 54.000 0.007 0.000 0.830 204 D CB 0.118 40.923 40.800 0.008 0.000 0.959 204 D HN 0.273 nan 8.370 nan 0.000 0.452 205 R N 0.006 120.507 120.500 0.001 0.000 2.105 205 R HA -0.083 4.257 4.340 0.001 0.000 0.239 205 R C 2.687 178.983 176.300 -0.006 0.000 1.135 205 R CA 0.999 57.098 56.100 -0.002 0.000 0.967 205 R CB -0.107 30.191 30.300 -0.004 0.000 0.861 205 R HN 0.217 nan 8.270 nan 0.000 0.442 206 R N -0.035 120.460 120.500 -0.009 0.000 2.075 206 R HA -0.076 4.265 4.340 0.001 0.000 0.232 206 R C 2.366 178.656 176.300 -0.017 0.000 1.126 206 R CA 1.142 57.231 56.100 -0.018 0.000 0.963 206 R CB -0.497 29.791 30.300 -0.020 0.000 0.858 206 R HN 0.091 nan 8.270 nan 0.000 0.435 207 V N 1.544 121.457 119.914 -0.001 0.000 2.407 207 V HA -0.245 3.875 4.120 0.001 0.000 0.248 207 V C 1.647 177.753 176.094 0.020 0.000 1.055 207 V CA 1.782 64.091 62.300 0.015 0.000 1.049 207 V CB -0.192 31.649 31.823 0.029 0.000 0.662 207 V HN 0.250 nan 8.190 nan 0.000 0.455 208 K N 0.216 120.624 120.400 0.013 0.000 2.097 208 K HA -0.056 4.264 4.320 0.001 0.000 0.206 208 K C 2.286 178.888 176.600 0.002 0.000 1.049 208 K CA 1.383 57.679 56.287 0.016 0.000 0.933 208 K CB -0.438 32.068 32.500 0.011 0.000 0.717 208 K HN 0.590 nan 8.250 nan 0.000 0.442 209 A N 0.909 123.719 122.820 -0.017 0.000 1.933 209 A HA -0.150 4.170 4.320 0.001 0.000 0.218 209 A C 2.190 179.729 177.584 -0.075 0.000 1.175 209 A CA 1.947 53.959 52.037 -0.041 0.000 0.628 209 A CB -0.858 18.113 19.000 -0.048 0.000 0.814 209 A HN 0.231 nan 8.150 nan 0.000 0.444 210 T N 0.329 114.833 114.554 -0.083 0.000 2.737 210 T HA -0.086 4.265 4.350 0.001 0.000 0.265 210 T C 1.813 176.460 174.700 -0.088 0.000 1.038 210 T CA 1.488 63.487 62.100 -0.168 0.000 1.144 210 T CB -0.415 68.388 68.868 -0.108 0.000 0.866 210 T HN 0.412 nan 8.240 nan 0.000 0.434 211 I N 0.985 121.600 120.570 0.076 0.000 2.118 211 I HA -0.216 3.955 4.170 0.001 0.000 0.241 211 I C 2.752 178.940 176.117 0.119 0.000 1.070 211 I CA 1.520 62.927 61.300 0.178 0.000 1.327 211 I CB -0.329 37.746 38.000 0.124 0.000 1.034 211 I HN 0.219 nan 8.210 nan 0.000 0.405 212 E N 0.965 121.189 120.200 0.040 0.000 2.110 212 E HA -0.264 4.087 4.350 0.001 0.000 0.193 212 E C 2.109 178.711 176.600 0.003 0.000 0.988 212 E CA 1.581 57.996 56.400 0.025 0.000 0.804 212 E CB -0.117 29.586 29.700 0.005 0.000 0.745 212 E HN 0.442 nan 8.360 nan 0.000 0.458 213 Q N -0.841 118.915 119.800 -0.074 0.000 2.084 213 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 213 Q C 2.085 178.031 176.000 -0.091 0.000 0.978 213 Q CA 1.847 57.568 55.803 -0.138 0.000 0.844 213 Q CB -0.297 28.280 28.738 -0.269 0.000 0.898 213 Q HN 0.383 nan 8.270 nan 0.000 0.426 214 F N -0.281 119.669 119.950 0.001 0.000 2.102 214 F HA -0.259 4.269 4.527 0.000 0.000 0.298 214 F C 2.302 178.117 175.800 0.025 0.000 1.105 214 F CA 0.381 58.393 58.000 0.020 0.000 1.239 214 F CB -0.092 38.933 39.000 0.042 0.000 0.991 214 F HN 0.141 nan 8.300 nan 0.000 0.474 215 M N 0.294 120.020 119.600 0.211 0.000 2.149 215 M HA -0.215 4.266 4.480 0.001 0.000 0.261 215 M C 1.947 178.301 176.300 0.089 0.000 1.064 215 M CA 1.703 57.077 55.300 0.124 0.000 1.102 215 M CB -1.070 31.582 32.600 0.087 0.000 1.369 215 M HN 0.116 nan 8.290 nan 0.000 0.408 216 K N -0.190 120.252 120.400 0.070 0.000 2.057 216 K HA -0.092 4.229 4.320 0.001 0.000 0.206 216 K C 1.953 178.588 176.600 0.059 0.000 1.050 216 K CA 0.888 57.204 56.287 0.048 0.000 0.935 216 K CB -0.089 32.425 32.500 0.023 0.000 0.715 216 K HN 0.190 nan 8.250 nan 0.000 0.439 217 I N 1.682 122.300 120.570 0.079 0.000 2.163 217 I HA -0.289 3.882 4.170 0.001 0.000 0.243 217 I C 2.286 178.457 176.117 0.091 0.000 1.085 217 I CA 1.570 62.926 61.300 0.093 0.000 1.347 217 I CB -1.081 37.004 38.000 0.142 0.000 1.044 217 I HN 0.199 nan 8.210 nan 0.000 0.408 218 L N 0.207 121.490 121.223 0.099 0.000 2.042 218 L HA -0.226 4.115 4.340 0.001 0.000 0.210 218 L C 2.496 179.399 176.870 0.056 0.000 1.076 218 L CA 1.442 56.326 54.840 0.073 0.000 0.749 218 L CB -0.627 41.472 42.059 0.067 0.000 0.893 218 L HN 0.298 nan 8.230 nan 0.000 0.432 219 E N -0.239 119.993 120.200 0.053 0.000 2.110 219 E HA -0.263 4.088 4.350 0.001 0.000 0.193 219 E C 2.086 178.710 176.600 0.041 0.000 0.988 219 E CA 1.107 57.532 56.400 0.041 0.000 0.804 219 E CB -0.002 29.721 29.700 0.037 0.000 0.745 219 E HN 0.456 nan 8.360 nan 0.000 0.458 220 E N 0.627 120.856 120.200 0.048 0.000 2.072 220 E HA -0.158 4.193 4.350 0.001 0.000 0.191 220 E C 2.045 178.675 176.600 0.051 0.000 0.985 220 E CA 0.605 57.035 56.400 0.050 0.000 0.801 220 E CB 0.055 29.790 29.700 0.058 0.000 0.750 220 E HN 0.216 nan 8.360 nan 0.000 0.452 221 I N 1.538 122.141 120.570 0.054 0.000 2.286 221 I HA -0.246 3.924 4.170 0.001 0.000 0.248 221 I C 1.509 177.651 176.117 0.041 0.000 1.115 221 I CA 0.961 62.292 61.300 0.051 0.000 1.392 221 I CB -0.142 37.889 38.000 0.053 0.000 1.065 221 I HN 0.025 nan 8.210 nan 0.000 0.418 222 D N 0.207 120.629 120.400 0.036 0.000 2.378 222 D HA -0.115 4.525 4.640 0.001 0.000 0.222 222 D C 2.091 178.406 176.300 0.024 0.000 0.980 222 D CA 1.436 55.452 54.000 0.028 0.000 0.907 222 D CB -0.179 40.636 40.800 0.026 0.000 0.899 222 D HN 0.436 nan 8.370 nan 0.000 0.527 223 T N -2.401 112.170 114.554 0.028 0.000 3.100 223 T HA 0.114 4.465 4.350 0.001 0.000 0.253 223 T C 1.035 175.749 174.700 0.024 0.000 1.118 223 T CA -0.188 61.927 62.100 0.024 0.000 1.058 223 T CB 0.046 68.930 68.868 0.026 0.000 0.953 223 T HN -0.014 nan 8.240 nan 0.000 0.515 224 L N 1.853 123.094 121.223 0.029 0.000 2.371 224 L HA 0.458 4.798 4.340 0.001 0.000 0.272 224 L C -0.153 176.728 176.870 0.019 0.000 1.124 224 L CA -0.909 53.951 54.840 0.032 0.000 0.816 224 L CB 0.859 42.946 42.059 0.046 0.000 1.129 224 L HN 0.166 nan 8.230 nan 0.000 0.448 225 I N 4.697 125.273 120.570 0.010 0.000 2.439 225 I HA 0.383 4.554 4.170 0.001 0.000 0.285 225 I C -0.447 175.647 176.117 -0.039 0.000 1.021 225 I CA -0.270 61.020 61.300 -0.017 0.000 1.091 225 I CB 1.776 39.757 38.000 -0.031 0.000 1.242 225 I HN 0.451 nan 8.210 nan 0.000 0.439 226 L N 7.537 128.733 121.223 -0.046 0.000 2.319 226 L HA 0.465 4.806 4.340 0.001 0.000 0.281 226 L C -2.190 174.575 176.870 -0.175 0.000 1.005 226 L CA -1.706 53.088 54.840 -0.076 0.000 0.828 226 L CB 1.654 43.750 42.059 0.062 0.000 1.227 226 L HN 0.276 nan 8.230 nan 0.000 0.415 227 P HA -0.045 nan 4.420 nan 0.000 0.267 227 P C 0.706 177.909 177.300 -0.161 0.000 1.201 227 P CA -0.109 62.778 63.100 -0.355 0.000 0.775 227 P CB 0.800 32.113 31.700 -0.644 0.000 0.854 228 E N 1.711 121.862 120.200 -0.081 0.000 2.130 228 E HA -0.282 4.069 4.350 0.001 0.000 0.196 228 E C 1.121 177.748 176.600 0.045 0.000 0.998 228 E CA 1.818 58.212 56.400 -0.010 0.000 0.806 228 E CB -0.205 29.489 29.700 -0.010 0.000 0.738 228 E HN 0.559 nan 8.360 nan 0.000 0.459 229 N N -0.648 118.088 118.700 0.060 0.000 2.459 229 N HA -0.110 4.631 4.740 0.001 0.000 0.181 229 N C 0.502 176.214 175.510 0.337 0.000 1.046 229 N CA 0.454 53.598 53.050 0.158 0.000 0.904 229 N CB -0.264 38.315 38.487 0.153 0.000 0.964 229 N HN 0.066 nan 8.380 nan 0.000 0.444 230 F N 0.583 120.536 119.950 0.004 0.000 2.666 230 F HA 0.283 4.811 4.527 0.001 0.000 0.362 230 F C 2.019 177.822 175.800 0.005 0.000 1.190 230 F CA -0.891 57.112 58.000 0.005 0.000 1.328 230 F CB 0.068 39.072 39.000 0.006 0.000 1.682 230 F HN 0.254 nan 8.300 nan 0.000 0.623 231 K N 0.134 120.629 120.400 0.159 0.000 2.032 231 K HA -0.206 4.114 4.320 0.001 0.000 0.209 231 K C 1.514 178.149 176.600 0.059 0.000 1.048 231 K CA 2.050 58.389 56.287 0.088 0.000 0.927 231 K CB -0.578 31.956 32.500 0.056 0.000 0.712 231 K HN 0.272 nan 8.250 nan 0.000 0.441 232 D N 0.086 120.505 120.400 0.031 0.000 2.117 232 D HA -0.081 4.560 4.640 0.001 0.000 0.197 232 D C 2.239 178.553 176.300 0.023 0.000 0.987 232 D CA 1.669 55.674 54.000 0.008 0.000 0.829 232 D CB -0.239 40.544 40.800 -0.028 0.000 0.961 232 D HN 0.391 nan 8.370 nan 0.000 0.460 233 S N 0.268 115.993 115.700 0.041 0.000 2.345 233 S HA -0.096 4.374 4.470 0.001 0.000 0.220 233 S C 1.931 176.581 174.600 0.084 0.000 1.031 233 S CA 0.736 58.979 58.200 0.072 0.000 0.996 233 S CB 0.065 63.357 63.200 0.152 0.000 0.882 233 S HN 0.222 nan 8.310 nan 0.000 0.445 234 R N 0.524 121.086 120.500 0.103 0.000 2.096 234 R HA -0.134 4.207 4.340 0.001 0.000 0.240 234 R C 2.320 178.648 176.300 0.046 0.000 1.139 234 R CA 1.513 57.656 56.100 0.072 0.000 0.952 234 R CB -0.666 29.676 30.300 0.070 0.000 0.854 234 R HN 0.279 nan 8.270 nan 0.000 0.436 235 L N 1.499 122.746 121.223 0.039 0.000 2.046 235 L HA -0.177 4.164 4.340 0.001 0.000 0.208 235 L C 2.316 179.198 176.870 0.021 0.000 1.077 235 L CA 1.819 56.673 54.840 0.024 0.000 0.747 235 L CB -0.320 41.750 42.059 0.018 0.000 0.896 235 L HN 0.032 nan 8.230 nan 0.000 0.432 236 K N -0.666 119.749 120.400 0.026 0.000 2.057 236 K HA -0.235 4.085 4.320 0.001 0.000 0.206 236 K C 2.424 179.042 176.600 0.031 0.000 1.050 236 K CA 1.416 57.718 56.287 0.026 0.000 0.935 236 K CB -0.145 32.371 32.500 0.028 0.000 0.715 236 K HN 0.288 nan 8.250 nan 0.000 0.439 237 R N 0.864 121.387 120.500 0.038 0.000 2.070 237 R HA -0.190 4.150 4.340 0.001 0.000 0.233 237 R C 2.259 178.574 176.300 0.025 0.000 1.137 237 R CA 2.009 58.131 56.100 0.038 0.000 0.945 237 R CB -0.177 30.150 30.300 0.045 0.000 0.845 237 R HN -0.052 nan 8.270 nan 0.000 0.430 238 K N -0.085 120.327 120.400 0.019 0.000 2.063 238 K HA -0.061 4.260 4.320 0.001 0.000 0.208 238 K C 1.826 178.424 176.600 -0.002 0.000 1.048 238 K CA 1.974 58.265 56.287 0.007 0.000 0.928 238 K CB -0.841 31.662 32.500 0.005 0.000 0.713 238 K HN 0.351 nan 8.250 nan 0.000 0.442 239 G N 0.426 109.226 108.800 0.000 0.000 2.408 239 G HA2 -0.185 3.776 3.960 0.001 0.000 0.217 239 G HA3 -0.185 3.776 3.960 0.001 0.000 0.217 239 G C 1.400 176.292 174.900 -0.013 0.000 1.150 239 G CA 0.803 45.897 45.100 -0.011 0.000 0.776 239 G HN 0.324 nan 8.290 nan 0.000 0.542 240 L N 0.825 122.053 121.223 0.008 0.000 2.072 240 L HA 0.089 4.429 4.340 0.001 0.000 0.205 240 L C 2.913 179.790 176.870 0.012 0.000 1.079 240 L CA 1.209 56.062 54.840 0.022 0.000 0.752 240 L CB -0.521 41.565 42.059 0.044 0.000 0.906 240 L HN 0.067 nan 8.230 nan 0.000 0.436 241 V N 0.047 119.965 119.914 0.007 0.000 2.287 241 V HA -0.354 3.767 4.120 0.001 0.000 0.248 241 V C 2.596 178.665 176.094 -0.042 0.000 1.053 241 V CA 2.187 64.484 62.300 -0.005 0.000 1.027 241 V CB -0.757 31.068 31.823 0.002 0.000 0.646 241 V HN 0.468 nan 8.190 nan 0.000 0.447 242 K N -0.053 120.315 120.400 -0.053 0.000 2.097 242 K HA -0.239 4.081 4.320 0.001 0.000 0.206 242 K C 2.275 178.783 176.600 -0.153 0.000 1.049 242 K CA 1.620 57.854 56.287 -0.088 0.000 0.933 242 K CB -0.237 32.218 32.500 -0.075 0.000 0.717 242 K HN 0.399 nan 8.250 nan 0.000 0.442 243 K N 1.179 121.484 120.400 -0.158 0.000 2.009 243 K HA -0.151 4.170 4.320 0.001 0.000 0.210 243 K C 2.012 178.406 176.600 -0.343 0.000 1.049 243 K CA 1.348 57.467 56.287 -0.280 0.000 0.929 243 K CB -0.047 32.369 32.500 -0.139 0.000 0.714 243 K HN -0.091 nan 8.250 nan 0.000 0.440 244 V N 1.597 121.428 119.914 -0.137 0.000 2.332 244 V HA -0.283 3.838 4.120 0.001 0.000 0.248 244 V C 2.363 178.284 176.094 -0.289 0.000 1.055 244 V CA 1.931 64.118 62.300 -0.187 0.000 1.038 244 V CB -0.516 31.278 31.823 -0.048 0.000 0.651 244 V HN 0.444 nan 8.190 nan 0.000 0.450 245 Q N -0.509 119.177 119.800 -0.189 0.000 2.119 245 Q HA -0.145 4.196 4.340 0.001 0.000 0.201 245 Q C 2.428 178.318 176.000 -0.184 0.000 0.972 245 Q CA 1.605 57.316 55.803 -0.154 0.000 0.847 245 Q CB -0.379 28.300 28.738 -0.099 0.000 0.903 245 Q HN 0.691 nan 8.270 nan 0.000 0.433 246 A N 0.412 123.077 122.820 -0.258 0.000 1.902 246 A HA -0.164 4.157 4.320 0.001 0.000 0.217 246 A C 1.795 179.210 177.584 -0.282 0.000 1.181 246 A CA 1.138 53.000 52.037 -0.291 0.000 0.623 246 A CB -0.845 17.917 19.000 -0.397 0.000 0.818 246 A HN 0.358 nan 8.150 nan 0.000 0.443 247 F N -0.241 119.533 119.950 -0.293 0.000 2.186 247 F HA -0.103 4.424 4.527 0.001 0.000 0.299 247 F C 2.102 177.710 175.800 -0.321 0.000 1.090 247 F CA 0.767 58.549 58.000 -0.362 0.000 1.307 247 F CB -0.254 38.296 39.000 -0.750 0.000 1.019 247 F HN 0.110 nan 8.300 nan 0.000 0.489 248 L N -0.321 120.787 121.223 -0.191 0.000 2.083 248 L HA -0.223 4.118 4.340 0.001 0.000 0.209 248 L C 2.727 179.598 176.870 0.001 0.000 1.083 248 L CA 0.990 55.798 54.840 -0.053 0.000 0.752 248 L CB -0.841 41.187 42.059 -0.052 0.000 0.899 248 L HN 0.132 nan 8.230 nan 0.000 0.433 249 A N -0.241 122.561 122.820 -0.030 0.000 1.902 249 A HA -0.254 4.066 4.320 0.001 0.000 0.217 249 A C 2.194 179.787 177.584 0.016 0.000 1.181 249 A CA 1.817 53.846 52.037 -0.014 0.000 0.623 249 A CB -0.464 18.513 19.000 -0.039 0.000 0.818 249 A HN 0.395 nan 8.150 nan 0.000 0.443 250 E N -0.750 119.472 120.200 0.035 0.000 2.058 250 E HA -0.209 4.142 4.350 0.001 0.000 0.194 250 E C 2.046 178.699 176.600 0.087 0.000 0.997 250 E CA 1.794 58.239 56.400 0.075 0.000 0.801 250 E CB -0.336 29.451 29.700 0.145 0.000 0.746 250 E HN 0.675 nan 8.360 nan 0.000 0.450 251 C N 1.086 120.453 119.300 0.113 0.000 2.413 251 C HA -0.128 4.332 4.460 0.001 0.000 0.276 251 C C 2.123 177.156 174.990 0.072 0.000 1.248 251 C CA 0.596 59.681 59.018 0.112 0.000 1.742 251 C CB -0.821 27.014 27.740 0.159 0.000 2.017 251 C HN 0.495 nan 8.230 nan 0.000 0.481 252 D N 0.441 120.875 120.400 0.057 0.000 2.144 252 D HA -0.090 4.550 4.640 0.001 0.000 0.200 252 D C 2.197 178.516 176.300 0.032 0.000 0.978 252 D CA 1.466 55.490 54.000 0.039 0.000 0.833 252 D CB -0.699 40.118 40.800 0.028 0.000 0.961 252 D HN 0.410 nan 8.370 nan 0.000 0.470 253 T N 0.698 115.271 114.554 0.031 0.000 2.665 253 T HA -0.132 4.219 4.350 0.001 0.000 0.268 253 T C 2.204 176.920 174.700 0.027 0.000 1.035 253 T CA 1.145 63.261 62.100 0.026 0.000 1.151 253 T CB -0.298 68.585 68.868 0.025 0.000 0.862 253 T HN -0.013 nan 8.240 nan 0.000 0.438 254 V N 1.097 121.032 119.914 0.034 0.000 2.283 254 V HA -0.131 3.990 4.120 0.001 0.000 0.243 254 V C 2.492 178.601 176.094 0.027 0.000 1.039 254 V CA 2.049 64.368 62.300 0.031 0.000 1.016 254 V CB -0.731 31.115 31.823 0.038 0.000 0.650 254 V HN 0.477 nan 8.190 nan 0.000 0.449 255 E N 0.987 121.206 120.200 0.031 0.000 2.065 255 E HA -0.287 4.064 4.350 0.001 0.000 0.201 255 E C 1.490 178.102 176.600 0.021 0.000 1.016 255 E CA 1.714 58.130 56.400 0.027 0.000 0.818 255 E CB -0.238 29.481 29.700 0.032 0.000 0.749 255 E HN 0.669 nan 8.360 nan 0.000 0.453 256 Q N -0.666 119.147 119.800 0.020 0.000 3.207 256 Q HA 0.373 4.713 4.340 0.001 0.000 0.335 256 Q C 0.088 176.097 176.000 0.014 0.000 1.374 256 Q CA 0.598 56.411 55.803 0.016 0.000 1.023 256 Q CB 0.364 29.111 28.738 0.015 0.000 1.576 256 Q HN 0.474 nan 8.270 nan 0.000 0.515 257 N N 0.546 119.255 118.700 0.014 0.000 1.944 257 N HA 0.179 4.920 4.740 0.001 0.000 0.255 257 N C 0.209 175.726 175.510 0.011 0.000 1.272 257 N CA 0.386 53.444 53.050 0.012 0.000 0.783 257 N CB 0.207 38.702 38.487 0.013 0.000 1.379 257 N HN 0.336 nan 8.380 nan 0.000 0.517 258 I N -4.865 115.712 120.570 0.012 0.000 2.957 258 I HA 0.686 4.857 4.170 0.001 0.000 0.310 258 I C 0.972 177.095 176.117 0.009 0.000 1.063 258 I CA -1.005 60.301 61.300 0.010 0.000 1.033 258 I CB 1.873 39.879 38.000 0.010 0.000 1.230 258 I HN 0.186 nan 8.210 nan 0.000 0.447 259 c N 2.936 121.540 118.600 0.007 0.000 3.592 259 c HA -0.182 4.389 4.570 0.001 0.000 0.281 259 c C 0.962 175.056 174.090 0.007 0.000 1.400 259 c CA 0.758 57.091 56.329 0.006 0.000 2.104 259 c CB -2.658 39.855 42.510 0.006 0.000 1.369 259 c HN 0.961 nan 8.230 nan 0.000 0.597 260 Q N 0.000 119.804 119.800 0.007 0.000 2.315 260 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 260 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 260 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481