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 3lsg_1_C DATA FIRST_RESID 152 DATA SEQUENCE NAKELIQNII EESYTDSQFT LSVLSEKLDL SSGYLSIXFK KNFGIPFQDY DATA SEQUENCE LLQKRXEKAK LLLLTTELKN YEIAEQVGFE DVNYFITKFK KYYQITPKQY DATA SEQUENCE RE 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 152 N HA 0.000 nan 4.740 nan 0.000 0.220 152 N C 0.000 175.499 175.510 -0.018 0.000 1.280 152 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 152 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 153 A N 1.203 124.014 122.820 -0.015 0.000 2.015 153 A HA -0.044 4.276 4.320 -0.001 0.000 0.219 153 A C 1.982 179.575 177.584 0.015 0.000 1.163 153 A CA 1.685 53.733 52.037 0.017 0.000 0.646 153 A CB -0.431 18.588 19.000 0.032 0.000 0.806 153 A HN 0.367 nan 8.150 nan 0.000 0.448 154 K N -0.004 120.339 120.400 -0.095 0.000 2.026 154 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 154 K C 2.064 178.620 176.600 -0.073 0.000 1.048 154 K CA 1.650 57.792 56.287 -0.242 0.000 0.929 154 K CB -0.209 31.973 32.500 -0.529 0.000 0.713 154 K HN 0.593 nan 8.250 nan 0.000 0.439 155 E N 0.534 120.704 120.200 -0.050 0.000 2.110 155 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 155 E C 2.023 178.668 176.600 0.075 0.000 0.988 155 E CA 1.127 57.534 56.400 0.013 0.000 0.804 155 E CB -0.007 29.694 29.700 0.002 0.000 0.745 155 E HN 0.357 nan 8.360 nan 0.000 0.458 156 L N 0.370 121.639 121.223 0.077 0.000 2.109 156 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 156 L C 2.511 179.471 176.870 0.151 0.000 1.086 156 L CA 0.622 55.521 54.840 0.098 0.000 0.760 156 L CB -0.244 41.862 42.059 0.079 0.000 0.910 156 L HN 0.206 nan 8.230 nan 0.000 0.437 157 I N -0.579 120.113 120.570 0.203 0.000 2.252 157 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 157 I C 2.619 178.922 176.117 0.309 0.000 1.102 157 I CA 1.050 62.519 61.300 0.282 0.000 1.385 157 I CB -0.246 37.971 38.000 0.363 0.000 1.064 157 I HN 0.315 nan 8.210 nan 0.000 0.414 158 Q N 0.652 120.660 119.800 0.346 0.000 2.096 158 Q HA -0.259 4.081 4.340 -0.001 0.000 0.208 158 Q C 2.031 178.179 176.000 0.246 0.000 0.993 158 Q CA 1.889 57.890 55.803 0.329 0.000 0.862 158 Q CB -0.227 28.679 28.738 0.280 0.000 0.915 158 Q HN 0.518 nan 8.270 nan 0.000 0.416 159 N N 0.674 119.483 118.700 0.181 0.000 2.058 159 N HA -0.143 4.597 4.740 -0.001 0.000 0.191 159 N C 1.739 177.324 175.510 0.124 0.000 1.037 159 N CA 0.947 54.078 53.050 0.135 0.000 0.848 159 N CB -0.360 38.188 38.487 0.100 0.000 1.021 159 N HN 0.237 nan 8.380 nan 0.000 0.422 160 I N 0.892 121.542 120.570 0.134 0.000 2.286 160 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 160 I C 1.768 177.921 176.117 0.059 0.000 1.115 160 I CA 0.898 62.256 61.300 0.097 0.000 1.392 160 I CB 0.044 38.124 38.000 0.133 0.000 1.065 160 I HN 0.050 nan 8.210 nan 0.000 0.418 161 I N 0.538 121.218 120.570 0.183 0.000 2.202 161 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 161 I C 2.449 178.664 176.117 0.163 0.000 1.091 161 I CA 1.430 62.854 61.300 0.207 0.000 1.368 161 I CB -0.441 37.804 38.000 0.409 0.000 1.058 161 I HN 0.243 nan 8.210 nan 0.000 0.410 162 E N 1.593 121.910 120.200 0.196 0.000 2.171 162 E HA -0.264 4.085 4.350 -0.001 0.000 0.197 162 E C 1.803 178.555 176.600 0.253 0.000 0.997 162 E CA 1.630 58.172 56.400 0.237 0.000 0.810 162 E CB -0.091 29.702 29.700 0.155 0.000 0.738 162 E HN 0.486 nan 8.360 nan 0.000 0.467 163 E N -1.083 119.162 120.200 0.074 0.000 2.435 163 E HA 0.065 4.415 4.350 -0.001 0.000 0.195 163 E C 1.095 177.595 176.600 -0.168 0.000 1.029 163 E CA 0.674 57.058 56.400 -0.026 0.000 0.865 163 E CB 0.376 30.058 29.700 -0.030 0.000 0.833 163 E HN 0.138 nan 8.360 nan 0.000 0.510 164 S N -0.385 115.138 115.700 -0.295 0.000 2.559 164 S HA -0.009 4.461 4.470 -0.001 0.000 0.226 164 S C 1.394 175.690 174.600 -0.507 0.000 1.030 164 S CA -0.460 57.362 58.200 -0.630 0.000 0.956 164 S CB 0.052 62.375 63.200 -1.462 0.000 0.900 164 S HN 0.432 nan 8.310 nan 0.000 0.510 165 Y N 2.508 122.654 120.300 -0.257 0.000 2.421 165 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 165 Y C 2.149 178.059 175.900 0.017 0.000 1.136 165 Y CA 1.272 59.361 58.100 -0.018 0.000 1.255 165 Y CB -1.363 37.108 38.460 0.019 0.000 0.991 165 Y HN 0.260 nan 8.280 nan 0.000 0.552 166 T N -2.823 111.298 114.554 -0.721 0.000 3.085 166 T HA -0.056 4.293 4.350 -0.001 0.000 0.263 166 T C 0.308 174.899 174.700 -0.181 0.000 1.127 166 T CA 0.386 62.197 62.100 -0.482 0.000 1.103 166 T CB -0.490 68.055 68.868 -0.539 0.000 0.921 166 T HN 0.331 nan 8.240 nan 0.000 0.510 167 D N 2.097 122.427 120.400 -0.116 0.000 2.339 167 D HA 0.233 4.873 4.640 -0.001 0.000 0.241 167 D C 1.443 177.783 176.300 0.067 0.000 1.183 167 D CA 0.000 53.992 54.000 -0.013 0.000 0.859 167 D CB 1.431 42.233 40.800 0.003 0.000 1.067 167 D HN 0.291 nan 8.370 nan 0.000 0.484 168 S N 3.388 119.110 115.700 0.037 0.000 2.465 168 S HA -0.203 4.266 4.470 -0.001 0.000 0.241 168 S C 1.296 175.919 174.600 0.039 0.000 1.000 168 S CA 0.750 58.968 58.200 0.030 0.000 0.964 168 S CB -0.056 63.156 63.200 0.021 0.000 0.763 168 S HN 0.477 nan 8.310 nan 0.000 0.512 169 Q N 0.006 119.844 119.800 0.064 0.000 2.425 169 Q HA 0.325 4.665 4.340 -0.001 0.000 0.204 169 Q C -0.080 175.986 176.000 0.110 0.000 0.933 169 Q CA -0.092 55.746 55.803 0.059 0.000 0.939 169 Q CB -0.349 28.417 28.738 0.047 0.000 1.044 169 Q HN 0.705 nan 8.270 nan 0.000 0.513 170 F N 3.001 122.955 119.950 0.007 0.000 2.502 170 F HA 0.182 4.708 4.527 -0.001 0.000 0.371 170 F C 0.327 176.176 175.800 0.080 0.000 1.083 170 F CA -0.213 57.813 58.000 0.043 0.000 1.174 170 F CB 0.364 39.403 39.000 0.065 0.000 1.096 170 F HN -0.133 nan 8.300 nan 0.000 0.545 171 T N 3.314 117.599 114.554 -0.449 0.000 2.864 171 T HA 0.305 4.654 4.350 -0.001 0.000 0.289 171 T C 0.590 174.898 174.700 -0.653 0.000 1.082 171 T CA -0.790 61.077 62.100 -0.387 0.000 1.009 171 T CB 1.225 69.970 68.868 -0.204 0.000 1.234 171 T HN 0.574 nan 8.240 nan 0.000 0.526 172 L N 1.645 122.461 121.223 -0.678 0.000 2.043 172 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 172 L C 2.685 179.185 176.870 -0.616 0.000 1.075 172 L CA 2.933 57.100 54.840 -1.121 0.000 0.752 172 L CB -1.129 40.434 42.059 -0.827 0.000 0.891 172 L HN 0.945 nan 8.230 nan 0.000 0.432 173 S N -2.050 113.427 115.700 -0.371 0.000 2.383 173 S HA -0.142 4.327 4.470 -0.001 0.000 0.227 173 S C 1.932 176.422 174.600 -0.184 0.000 1.026 173 S CA 1.228 59.292 58.200 -0.227 0.000 0.981 173 S CB -1.154 61.955 63.200 -0.151 0.000 0.818 173 S HN 0.265 nan 8.310 nan 0.000 0.472 174 V N 1.724 121.518 119.914 -0.199 0.000 2.261 174 V HA -0.113 4.007 4.120 -0.001 0.000 0.246 174 V C 2.548 178.606 176.094 -0.059 0.000 1.047 174 V CA 1.863 64.109 62.300 -0.090 0.000 1.015 174 V CB -0.893 30.914 31.823 -0.026 0.000 0.642 174 V HN 0.451 nan 8.190 nan 0.000 0.446 175 L N 1.079 122.208 121.223 -0.156 0.000 2.012 175 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 175 L C 2.790 179.621 176.870 -0.065 0.000 1.073 175 L CA 2.592 57.402 54.840 -0.050 0.000 0.748 175 L CB -0.939 41.023 42.059 -0.161 0.000 0.891 175 L HN 0.556 nan 8.230 nan 0.000 0.431 176 S N -1.508 114.103 115.700 -0.148 0.000 2.370 176 S HA -0.255 4.214 4.470 -0.001 0.000 0.226 176 S C 1.956 176.539 174.600 -0.028 0.000 1.033 176 S CA 1.180 59.334 58.200 -0.077 0.000 1.011 176 S CB -0.780 62.358 63.200 -0.103 0.000 0.852 176 S HN 0.585 nan 8.310 nan 0.000 0.457 177 E N 2.141 122.318 120.200 -0.038 0.000 2.023 177 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 177 E C 2.001 178.606 176.600 0.009 0.000 1.003 177 E CA 1.493 57.884 56.400 -0.014 0.000 0.809 177 E CB -0.346 29.344 29.700 -0.016 0.000 0.755 177 E HN 0.653 nan 8.360 nan 0.000 0.449 178 K N -0.018 120.396 120.400 0.024 0.000 2.113 178 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 178 K C 2.202 178.827 176.600 0.042 0.000 1.047 178 K CA 1.196 57.508 56.287 0.042 0.000 0.928 178 K CB -0.181 32.362 32.500 0.071 0.000 0.716 178 K HN 0.192 nan 8.250 nan 0.000 0.446 179 L N 0.844 122.093 121.223 0.044 0.000 2.612 179 L HA 0.014 4.354 4.340 -0.001 0.000 0.230 179 L C -0.328 176.568 176.870 0.044 0.000 1.140 179 L CA -0.005 54.867 54.840 0.053 0.000 0.896 179 L CB -0.130 41.972 42.059 0.071 0.000 1.065 179 L HN 0.204 nan 8.230 nan 0.000 0.447 180 D N 1.493 121.910 120.400 0.028 0.000 2.697 180 D HA -0.180 4.459 4.640 -0.001 0.000 0.235 180 D C -0.381 175.931 176.300 0.020 0.000 1.167 180 D CA 0.959 54.969 54.000 0.017 0.000 0.656 180 D CB -0.699 40.108 40.800 0.011 0.000 1.025 180 D HN 0.263 nan 8.370 nan 0.000 0.419 181 L N -0.325 120.919 121.223 0.035 0.000 2.327 181 L HA 0.386 4.726 4.340 -0.001 0.000 0.258 181 L C 0.833 177.731 176.870 0.046 0.000 1.024 181 L CA -0.920 53.959 54.840 0.065 0.000 0.825 181 L CB 1.853 44.016 42.059 0.173 0.000 1.386 181 L HN 0.015 nan 8.230 nan 0.000 0.417 182 S N -0.652 115.086 115.700 0.064 0.000 2.580 182 S HA 0.173 4.643 4.470 -0.001 0.000 0.274 182 S C 0.862 175.483 174.600 0.036 0.000 1.329 182 S CA -0.476 57.748 58.200 0.039 0.000 1.036 182 S CB 1.537 64.761 63.200 0.041 0.000 0.919 182 S HN 0.582 nan 8.310 nan 0.000 0.515 183 S N 2.739 118.424 115.700 -0.025 0.000 2.383 183 S HA -0.036 4.434 4.470 -0.001 0.000 0.229 183 S C 2.090 176.658 174.600 -0.052 0.000 1.030 183 S CA 1.375 59.526 58.200 -0.082 0.000 1.002 183 S CB -1.077 62.055 63.200 -0.114 0.000 0.829 183 S HN 0.972 nan 8.310 nan 0.000 0.467 184 G N -0.105 108.693 108.800 -0.003 0.000 2.422 184 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 184 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 184 G C 1.267 176.199 174.900 0.054 0.000 1.146 184 G CA 0.876 45.986 45.100 0.018 0.000 0.769 184 G HN 0.570 nan 8.290 nan 0.000 0.547 185 Y N 0.611 120.900 120.300 -0.018 0.000 2.184 185 Y HA 0.063 4.613 4.550 -0.001 0.000 0.290 185 Y C 2.440 178.347 175.900 0.011 0.000 1.129 185 Y CA 1.101 59.201 58.100 -0.000 0.000 1.144 185 Y CB -0.411 38.048 38.460 -0.001 0.000 0.995 185 Y HN 0.104 nan 8.280 nan 0.000 0.513 186 L N -0.101 121.068 121.223 -0.090 0.000 2.043 186 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 186 L C 2.660 179.446 176.870 -0.140 0.000 1.075 186 L CA 2.249 56.995 54.840 -0.156 0.000 0.752 186 L CB -1.479 40.519 42.059 -0.102 0.000 0.891 186 L HN 0.395 nan 8.230 nan 0.000 0.432 187 S N -0.462 115.168 115.700 -0.116 0.000 2.359 187 S HA -0.133 4.337 4.470 -0.001 0.000 0.223 187 S C 1.330 175.930 174.600 -0.000 0.000 1.039 187 S CA 1.171 59.337 58.200 -0.057 0.000 1.042 187 S CB -0.584 62.585 63.200 -0.053 0.000 0.915 187 S HN 0.448 nan 8.310 nan 0.000 0.439 191 K N 1.301 121.885 120.400 0.307 0.000 2.097 191 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 191 K C 1.963 178.609 176.600 0.078 0.000 1.049 191 K CA 1.972 58.387 56.287 0.214 0.000 0.933 191 K CB -0.068 32.534 32.500 0.171 0.000 0.717 191 K HN 0.151 nan 8.250 nan 0.000 0.442 192 K N 1.183 121.603 120.400 0.034 0.000 2.020 192 K HA -0.193 4.127 4.320 -0.001 0.000 0.212 192 K C 1.432 177.998 176.600 -0.055 0.000 1.050 192 K CA 2.461 58.742 56.287 -0.011 0.000 0.929 192 K CB -0.372 32.112 32.500 -0.027 0.000 0.714 192 K HN 0.228 nan 8.250 nan 0.000 0.443 193 N N -1.428 117.217 118.700 -0.091 0.000 2.300 193 N HA 0.052 4.792 4.740 -0.001 0.000 0.179 193 N C 1.194 176.458 175.510 -0.410 0.000 1.016 193 N CA 1.241 54.149 53.050 -0.238 0.000 0.876 193 N CB 0.006 38.331 38.487 -0.270 0.000 0.979 193 N HN 0.166 nan 8.380 nan 0.000 0.432 194 F N -1.517 118.176 119.950 -0.429 0.000 2.622 194 F HA 0.326 4.853 4.527 -0.000 0.000 0.288 194 F C 1.909 177.622 175.800 -0.146 0.000 1.120 194 F CA 0.360 58.115 58.000 -0.409 0.000 1.423 194 F CB 0.497 38.986 39.000 -0.852 0.000 1.127 194 F HN 0.065 nan 8.300 nan 0.000 0.588 195 G N 1.371 110.216 108.800 0.075 0.000 2.241 195 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.244 195 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.244 195 G C 0.308 175.292 174.900 0.139 0.000 0.998 195 G CA 0.296 45.445 45.100 0.083 0.000 0.621 195 G HN 0.417 nan 8.290 nan 0.000 0.519 196 I N -2.465 118.241 120.570 0.226 0.000 3.042 196 I HA 0.792 4.962 4.170 -0.001 0.000 0.310 196 I C -2.802 173.528 176.117 0.356 0.000 1.117 196 I CA -3.306 58.144 61.300 0.251 0.000 1.003 196 I CB 1.946 40.102 38.000 0.260 0.000 1.228 196 I HN -0.144 nan 8.210 nan 0.000 0.443 197 P HA 0.111 nan 4.420 nan 0.000 0.271 197 P C 0.262 177.615 177.300 0.089 0.000 1.218 197 P CA -0.093 63.124 63.100 0.195 0.000 0.780 197 P CB 0.390 32.150 31.700 0.101 0.000 0.901 198 F N 2.827 122.496 119.950 -0.468 0.000 2.087 198 F HA -0.343 4.184 4.527 -0.001 0.000 0.299 198 F C 1.920 177.450 175.800 -0.451 0.000 1.100 198 F CA 1.980 59.280 58.000 -1.167 0.000 1.226 198 F CB -0.440 37.874 39.000 -1.144 0.000 0.983 198 F HN 0.285 nan 8.300 nan 0.000 0.479 199 Q N 0.435 120.165 119.800 -0.117 0.000 2.084 199 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 199 Q C 1.936 177.856 176.000 -0.132 0.000 0.978 199 Q CA 2.029 57.765 55.803 -0.112 0.000 0.844 199 Q CB -0.495 28.246 28.738 0.005 0.000 0.898 199 Q HN 0.467 nan 8.270 nan 0.000 0.426 200 D N -1.098 119.280 120.400 -0.038 0.000 2.183 200 D HA -0.135 4.505 4.640 -0.001 0.000 0.203 200 D C 1.553 177.866 176.300 0.022 0.000 0.969 200 D CA 0.702 54.716 54.000 0.024 0.000 0.842 200 D CB -0.121 40.731 40.800 0.087 0.000 0.957 200 D HN 0.282 nan 8.370 nan 0.000 0.484 201 Y N 1.367 121.601 120.300 -0.110 0.000 2.163 201 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 201 Y C 2.174 177.959 175.900 -0.192 0.000 1.136 201 Y CA 0.979 59.031 58.100 -0.081 0.000 1.147 201 Y CB -0.287 38.178 38.460 0.008 0.000 0.987 201 Y HN -0.114 nan 8.280 nan 0.000 0.509 202 L N 0.019 121.063 121.223 -0.299 0.000 2.017 202 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 202 L C 2.292 179.034 176.870 -0.215 0.000 1.073 202 L CA 1.762 56.413 54.840 -0.315 0.000 0.745 202 L CB -1.310 40.472 42.059 -0.461 0.000 0.894 202 L HN 0.429 nan 8.230 nan 0.000 0.432 203 L N -0.459 120.657 121.223 -0.178 0.000 2.013 203 L HA -0.278 4.062 4.340 -0.001 0.000 0.212 203 L C 2.594 179.362 176.870 -0.170 0.000 1.073 203 L CA 2.158 56.925 54.840 -0.122 0.000 0.753 203 L CB -0.813 41.188 42.059 -0.096 0.000 0.890 203 L HN 0.542 nan 8.230 nan 0.000 0.432 204 Q N -0.887 118.804 119.800 -0.180 0.000 2.050 204 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 204 Q C 2.124 178.012 176.000 -0.186 0.000 0.980 204 Q CA 1.561 57.276 55.803 -0.147 0.000 0.840 204 Q CB 0.013 28.706 28.738 -0.076 0.000 0.898 204 Q HN 0.406 nan 8.270 nan 0.000 0.424 205 K N 0.612 120.818 120.400 -0.323 0.000 2.063 205 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 205 K C 1.152 177.611 176.600 -0.235 0.000 1.048 205 K CA 0.950 57.026 56.287 -0.351 0.000 0.928 205 K CB -0.266 31.937 32.500 -0.495 0.000 0.713 205 K HN 0.225 nan 8.250 nan 0.000 0.442 209 K N 2.283 122.686 120.400 0.004 0.000 2.097 209 K HA 0.025 4.345 4.320 -0.001 0.000 0.206 209 K C 1.851 178.493 176.600 0.070 0.000 1.049 209 K CA 1.832 58.142 56.287 0.037 0.000 0.933 209 K CB -0.261 32.278 32.500 0.065 0.000 0.717 209 K HN 0.179 nan 8.250 nan 0.000 0.442 210 A N 0.807 123.684 122.820 0.094 0.000 1.933 210 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 210 A C 1.959 179.618 177.584 0.126 0.000 1.175 210 A CA 1.752 53.842 52.037 0.089 0.000 0.628 210 A CB -0.427 18.692 19.000 0.198 0.000 0.814 210 A HN 0.358 nan 8.150 nan 0.000 0.444 211 K N -0.902 119.587 120.400 0.148 0.000 2.057 211 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 211 K C 1.945 178.651 176.600 0.176 0.000 1.049 211 K CA 1.387 57.745 56.287 0.119 0.000 0.931 211 K CB -0.406 32.073 32.500 -0.035 0.000 0.714 211 K HN 0.406 nan 8.250 nan 0.000 0.440 212 L N 1.688 122.976 121.223 0.107 0.000 1.989 212 L HA -0.193 4.147 4.340 -0.001 0.000 0.211 212 L C 1.925 178.837 176.870 0.070 0.000 1.071 212 L CA 1.664 56.554 54.840 0.084 0.000 0.749 212 L CB -0.538 41.554 42.059 0.056 0.000 0.890 212 L HN 0.143 nan 8.230 nan 0.000 0.431 213 L N -1.262 119.992 121.223 0.051 0.000 2.079 213 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 213 L C 2.563 179.447 176.870 0.022 0.000 1.081 213 L CA 1.280 56.131 54.840 0.018 0.000 0.752 213 L CB -0.583 41.466 42.059 -0.017 0.000 0.896 213 L HN 0.352 nan 8.230 nan 0.000 0.433 214 L N -0.687 120.572 121.223 0.060 0.000 2.046 214 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 214 L C 2.429 179.345 176.870 0.077 0.000 1.077 214 L CA 1.205 56.090 54.840 0.075 0.000 0.747 214 L CB -0.345 41.806 42.059 0.153 0.000 0.896 214 L HN 0.250 nan 8.230 nan 0.000 0.432 215 L N -0.781 120.506 121.223 0.107 0.000 2.240 215 L HA -0.089 4.250 4.340 -0.001 0.000 0.211 215 L C 2.206 179.084 176.870 0.013 0.000 1.106 215 L CA 1.506 56.370 54.840 0.041 0.000 0.793 215 L CB -0.475 41.611 42.059 0.046 0.000 0.927 215 L HN 0.461 nan 8.230 nan 0.000 0.446 216 T N -5.427 109.139 114.554 0.021 0.000 3.044 216 T HA 0.119 4.468 4.350 -0.001 0.000 0.260 216 T C 0.630 175.328 174.700 -0.002 0.000 1.019 216 T CA 0.220 62.325 62.100 0.008 0.000 0.921 216 T CB 0.074 68.950 68.868 0.014 0.000 1.053 216 T HN 0.281 nan 8.240 nan 0.000 0.533 217 T N -1.425 113.125 114.554 -0.007 0.000 2.804 217 T HA 0.554 4.904 4.350 -0.001 0.000 0.290 217 T C -0.452 174.233 174.700 -0.025 0.000 1.099 217 T CA -0.766 61.323 62.100 -0.019 0.000 1.011 217 T CB 2.034 70.885 68.868 -0.028 0.000 1.291 217 T HN -0.152 nan 8.240 nan 0.000 0.523 218 E N 0.421 120.602 120.200 -0.032 0.000 2.465 218 E HA 0.297 4.646 4.350 -0.001 0.000 0.195 218 E C 0.297 176.862 176.600 -0.057 0.000 1.028 218 E CA -0.221 56.158 56.400 -0.035 0.000 0.899 218 E CB -0.064 29.621 29.700 -0.026 0.000 1.032 218 E HN 0.549 nan 8.360 nan 0.000 0.468 219 L N 1.991 123.168 121.223 -0.077 0.000 2.514 219 L HA -0.020 4.320 4.340 -0.001 0.000 0.280 219 L C 0.993 177.763 176.870 -0.166 0.000 1.223 219 L CA 0.315 55.075 54.840 -0.133 0.000 0.864 219 L CB 0.279 42.252 42.059 -0.143 0.000 1.118 219 L HN -0.276 nan 8.230 nan 0.000 0.494 220 K N 2.314 122.551 120.400 -0.270 0.000 2.219 220 K HA 0.071 4.390 4.320 -0.001 0.000 0.258 220 K C 0.818 177.239 176.600 -0.298 0.000 1.008 220 K CA -0.375 55.742 56.287 -0.284 0.000 0.928 220 K CB 0.285 32.545 32.500 -0.399 0.000 0.983 220 K HN 0.432 nan 8.250 nan 0.000 0.484 221 N N 1.228 119.862 118.700 -0.109 0.000 2.060 221 N HA -0.234 4.506 4.740 -0.001 0.000 0.195 221 N C 1.804 177.293 175.510 -0.036 0.000 1.028 221 N CA 1.865 54.928 53.050 0.022 0.000 0.861 221 N CB -0.622 37.952 38.487 0.144 0.000 1.029 221 N HN 0.675 nan 8.380 nan 0.000 0.428 222 Y N 0.552 120.868 120.300 0.028 0.000 2.274 222 Y HA 0.015 4.565 4.550 -0.000 0.000 0.290 222 Y C 1.797 177.674 175.900 -0.038 0.000 1.145 222 Y CA 1.030 59.137 58.100 0.012 0.000 1.203 222 Y CB -0.776 37.699 38.460 0.024 0.000 0.984 222 Y HN 0.098 nan 8.280 nan 0.000 0.533 223 E N 0.748 120.549 120.200 -0.665 0.000 2.112 223 E HA -0.049 4.301 4.350 -0.001 0.000 0.190 223 E C 2.141 178.581 176.600 -0.267 0.000 0.979 223 E CA 1.211 57.361 56.400 -0.417 0.000 0.814 223 E CB -0.132 29.266 29.700 -0.503 0.000 0.762 223 E HN 0.563 nan 8.360 nan 0.000 0.460 224 I N 1.388 121.766 120.570 -0.320 0.000 2.252 224 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 224 I C 2.608 178.428 176.117 -0.493 0.000 1.102 224 I CA 0.792 61.880 61.300 -0.355 0.000 1.385 224 I CB -0.306 37.478 38.000 -0.361 0.000 1.064 224 I HN 0.056 nan 8.210 nan 0.000 0.414 225 A N 0.562 123.001 122.820 -0.635 0.000 1.892 225 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 225 A C 2.283 179.792 177.584 -0.124 0.000 1.188 225 A CA 2.300 54.021 52.037 -0.526 0.000 0.631 225 A CB -0.759 18.103 19.000 -0.230 0.000 0.822 225 A HN 0.507 nan 8.150 nan 0.000 0.447 226 E N -0.454 119.706 120.200 -0.068 0.000 2.077 226 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 226 E C 2.154 178.735 176.600 -0.033 0.000 0.989 226 E CA 1.459 57.858 56.400 -0.003 0.000 0.800 226 E CB -0.171 29.544 29.700 0.025 0.000 0.746 226 E HN 0.759 nan 8.360 nan 0.000 0.452 227 Q N -0.282 119.471 119.800 -0.077 0.000 2.297 227 Q HA -0.078 4.261 4.340 -0.001 0.000 0.204 227 Q C 1.977 177.945 176.000 -0.055 0.000 0.962 227 Q CA 1.306 57.064 55.803 -0.076 0.000 0.879 227 Q CB 0.418 29.108 28.738 -0.081 0.000 0.947 227 Q HN 0.374 nan 8.270 nan 0.000 0.462 228 V N -4.034 115.877 119.914 -0.005 0.000 3.444 228 V HA 0.471 4.590 4.120 -0.001 0.000 0.308 228 V C 0.853 177.074 176.094 0.213 0.000 1.371 228 V CA 0.439 62.832 62.300 0.155 0.000 1.141 228 V CB -0.099 31.831 31.823 0.178 0.000 1.037 228 V HN 0.315 nan 8.190 nan 0.000 0.433 229 G N 0.117 108.976 108.800 0.099 0.000 2.149 229 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.235 229 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.235 229 G C -0.339 174.625 174.900 0.106 0.000 1.018 229 G CA 0.162 45.312 45.100 0.082 0.000 0.728 229 G HN 0.541 nan 8.290 nan 0.000 0.508 230 F N 0.783 120.749 119.950 0.027 0.000 2.410 230 F HA 0.404 4.931 4.527 -0.001 0.000 0.348 230 F C 1.768 177.621 175.800 0.087 0.000 1.106 230 F CA -0.234 57.820 58.000 0.090 0.000 1.163 230 F CB 0.871 39.937 39.000 0.110 0.000 1.129 230 F HN 0.216 nan 8.300 nan 0.000 0.516 231 E N 1.149 121.449 120.200 0.168 0.000 2.130 231 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 231 E C -0.206 176.494 176.600 0.167 0.000 0.998 231 E CA 1.449 57.919 56.400 0.117 0.000 0.806 231 E CB -0.105 29.618 29.700 0.039 0.000 0.738 231 E HN 0.612 nan 8.360 nan 0.000 0.459 232 D N -1.969 118.595 120.400 0.273 0.000 2.648 232 D HA -0.005 4.635 4.640 -0.001 0.000 0.244 232 D C 0.401 176.892 176.300 0.318 0.000 1.244 232 D CA -0.492 53.653 54.000 0.241 0.000 0.772 232 D CB 1.553 42.462 40.800 0.182 0.000 1.379 232 D HN -0.105 nan 8.370 nan 0.000 0.428 233 V N 1.330 121.398 119.914 0.256 0.000 2.548 233 V HA -0.168 3.952 4.120 -0.001 0.000 0.249 233 V C 1.881 178.136 176.094 0.268 0.000 1.055 233 V CA 1.766 64.239 62.300 0.290 0.000 1.065 233 V CB -0.753 31.227 31.823 0.262 0.000 0.681 233 V HN 0.591 nan 8.190 nan 0.000 0.462 234 N N -0.729 118.101 118.700 0.217 0.000 2.058 234 N HA -0.229 4.511 4.740 -0.001 0.000 0.191 234 N C 1.914 177.551 175.510 0.211 0.000 1.037 234 N CA 2.163 55.317 53.050 0.173 0.000 0.848 234 N CB -0.321 38.257 38.487 0.152 0.000 1.021 234 N HN 0.653 nan 8.380 nan 0.000 0.422 235 Y N 0.900 121.303 120.300 0.171 0.000 2.224 235 Y HA -0.199 4.350 4.550 -0.000 0.000 0.289 235 Y C 2.177 178.208 175.900 0.218 0.000 1.146 235 Y CA 1.199 59.424 58.100 0.207 0.000 1.182 235 Y CB -0.683 37.937 38.460 0.266 0.000 0.983 235 Y HN 0.056 nan 8.280 nan 0.000 0.524 236 F N 0.092 120.059 119.950 0.028 0.000 2.075 236 F HA -0.213 4.314 4.527 -0.001 0.000 0.297 236 F C 2.050 177.690 175.800 -0.267 0.000 1.113 236 F CA 1.774 59.522 58.000 -0.419 0.000 1.218 236 F CB -0.858 37.861 39.000 -0.468 0.000 0.984 236 F HN 0.018 nan 8.300 nan 0.000 0.472 237 I N 0.474 120.747 120.570 -0.494 0.000 2.142 237 I HA -0.337 3.833 4.170 -0.001 0.000 0.240 237 I C 2.630 178.562 176.117 -0.309 0.000 1.078 237 I CA 2.029 63.009 61.300 -0.534 0.000 1.343 237 I CB -0.918 36.955 38.000 -0.211 0.000 1.046 237 I HN 0.395 nan 8.210 nan 0.000 0.405 238 T N -1.336 113.110 114.554 -0.180 0.000 2.746 238 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 238 T C 2.028 176.625 174.700 -0.172 0.000 1.039 238 T CA 0.861 62.890 62.100 -0.118 0.000 1.142 238 T CB -0.198 68.646 68.868 -0.039 0.000 0.866 238 T HN 0.062 nan 8.240 nan 0.000 0.444 239 K N 0.414 120.632 120.400 -0.304 0.000 2.026 239 K HA 0.045 4.364 4.320 -0.001 0.000 0.208 239 K C 1.934 178.401 176.600 -0.222 0.000 1.048 239 K CA 1.159 57.252 56.287 -0.324 0.000 0.929 239 K CB -0.888 31.331 32.500 -0.468 0.000 0.713 239 K HN 0.526 nan 8.250 nan 0.000 0.439 240 F N 1.934 121.610 119.950 -0.456 0.000 2.161 240 F HA -0.270 4.257 4.527 -0.001 0.000 0.300 240 F C 2.373 178.081 175.800 -0.153 0.000 1.089 240 F CA 1.752 59.541 58.000 -0.352 0.000 1.282 240 F CB 0.012 38.627 39.000 -0.642 0.000 1.010 240 F HN -0.033 nan 8.300 nan 0.000 0.485 241 K N 1.161 121.585 120.400 0.041 0.000 1.984 241 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 241 K C 2.220 178.798 176.600 -0.037 0.000 1.046 241 K CA 1.926 58.234 56.287 0.035 0.000 0.934 241 K CB -0.603 31.904 32.500 0.012 0.000 0.717 241 K HN 0.182 nan 8.250 nan 0.000 0.438 242 K N -0.998 119.366 120.400 -0.061 0.000 2.113 242 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 242 K C 2.159 178.688 176.600 -0.119 0.000 1.047 242 K CA 1.731 57.976 56.287 -0.070 0.000 0.928 242 K CB -0.331 32.136 32.500 -0.054 0.000 0.716 242 K HN 0.285 nan 8.250 nan 0.000 0.446 243 Y N -0.557 119.535 120.300 -0.348 0.000 2.220 243 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 243 Y C 0.875 176.375 175.900 -0.668 0.000 1.129 243 Y CA 1.495 59.252 58.100 -0.572 0.000 1.161 243 Y CB 0.290 38.255 38.460 -0.824 0.000 0.997 243 Y HN 0.072 nan 8.280 nan 0.000 0.522 244 Y N 0.881 121.030 120.300 -0.250 0.000 2.641 244 Y HA 0.137 4.687 4.550 -0.001 0.000 0.248 244 Y C 0.520 176.318 175.900 -0.169 0.000 1.170 244 Y CA -0.264 57.657 58.100 -0.299 0.000 1.201 244 Y CB -0.264 37.877 38.460 -0.532 0.000 1.232 244 Y HN 0.176 nan 8.280 nan 0.000 0.537 245 Q N 0.062 119.855 119.800 -0.012 0.000 2.437 245 Q HA -0.278 4.061 4.340 -0.001 0.000 0.274 245 Q C -0.467 175.570 176.000 0.062 0.000 1.165 245 Q CA 1.348 57.158 55.803 0.013 0.000 0.925 245 Q CB -2.224 26.512 28.738 -0.003 0.000 1.327 245 Q HN 0.731 nan 8.270 nan 0.000 0.505 246 I N -0.414 120.223 120.570 0.112 0.000 2.842 246 I HA 0.417 4.586 4.170 -0.001 0.000 0.297 246 I C -0.106 176.177 176.117 0.277 0.000 1.380 246 I CA -0.027 61.377 61.300 0.173 0.000 1.018 246 I CB 2.202 40.331 38.000 0.216 0.000 1.311 246 I HN 0.302 nan 8.210 nan 0.000 0.439 247 T N 2.623 117.301 114.554 0.206 0.000 2.882 247 T HA 0.422 4.772 4.350 -0.001 0.000 0.287 247 T C -2.162 172.591 174.700 0.089 0.000 1.014 247 T CA -1.332 60.854 62.100 0.143 0.000 1.049 247 T CB 1.259 70.147 68.868 0.034 0.000 1.001 247 T HN 0.390 nan 8.240 nan 0.000 0.525 248 P HA -0.118 nan 4.420 nan 0.000 0.216 248 P C 1.750 178.984 177.300 -0.110 0.000 1.153 248 P CA 0.884 63.666 63.100 -0.530 0.000 0.858 248 P CB 0.072 31.388 31.700 -0.642 0.000 0.789 249 K N 0.196 120.557 120.400 -0.066 0.000 2.026 249 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 249 K C 2.092 178.708 176.600 0.026 0.000 1.048 249 K CA 1.774 58.054 56.287 -0.013 0.000 0.929 249 K CB -0.733 31.760 32.500 -0.012 0.000 0.713 249 K HN 0.195 nan 8.250 nan 0.000 0.439 250 Q N -1.319 118.514 119.800 0.055 0.000 2.167 250 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 250 Q C 1.903 177.961 176.000 0.097 0.000 0.970 250 Q CA 1.428 57.272 55.803 0.068 0.000 0.855 250 Q CB -0.224 28.562 28.738 0.081 0.000 0.911 250 Q HN 0.352 nan 8.270 nan 0.000 0.438 251 Y N 1.744 122.068 120.300 0.040 0.000 2.242 251 Y HA -0.200 4.349 4.550 -0.001 0.000 0.291 251 Y C 2.146 178.056 175.900 0.016 0.000 1.137 251 Y CA 1.694 59.832 58.100 0.063 0.000 1.181 251 Y CB 0.132 38.695 38.460 0.173 0.000 0.989 251 Y HN -0.004 nan 8.280 nan 0.000 0.527 252 R N 0.275 120.786 120.500 0.019 0.000 2.254 252 R HA 0.096 4.436 4.340 -0.001 0.000 0.195 252 R C 0.568 176.821 176.300 -0.078 0.000 0.957 252 R CA 0.101 56.164 56.100 -0.062 0.000 1.024 252 R CB -0.433 29.878 30.300 0.020 0.000 0.952 252 R HN 0.288 nan 8.270 nan 0.000 0.484 253 E N 0.000 120.169 120.200 -0.052 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 253 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 253 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440