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_B DATA FIRST_RESID 151 DATA SEQUENCE SNAKELIQNI IEESYTDSQF TLSVLSEKLD LSSGYLSIXF KKNFGIPFQD DATA SEQUENCE YLLQKRXEKA KLLLLTTELK NYEIAEQVGF EDVNYFITKF KKYYQITPKQ DATA SEQUENCE YRE 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 151 S HA 0.000 nan 4.470 nan 0.000 0.327 151 S C 0.000 174.571 174.600 -0.048 0.000 1.055 151 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 151 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 152 N N 0.451 119.137 118.700 -0.022 0.000 2.381 152 N HA -0.063 4.677 4.740 0.000 0.000 0.182 152 N C 1.867 177.382 175.510 0.008 0.000 1.025 152 N CA 1.209 54.258 53.050 -0.002 0.000 0.888 152 N CB -0.373 38.118 38.487 0.007 0.000 0.965 152 N HN 0.698 nan 8.380 nan 0.000 0.438 153 A N 1.924 124.742 122.820 -0.003 0.000 1.855 153 A HA -0.151 4.170 4.320 0.000 0.000 0.215 153 A C 2.212 179.809 177.584 0.020 0.000 1.191 153 A CA 1.238 53.286 52.037 0.018 0.000 0.613 153 A CB -0.489 18.517 19.000 0.009 0.000 0.829 153 A HN 0.137 nan 8.150 nan 0.000 0.442 154 K N -0.604 119.750 120.400 -0.077 0.000 2.063 154 K HA -0.211 4.109 4.320 0.000 0.000 0.208 154 K C 2.107 178.724 176.600 0.027 0.000 1.048 154 K CA 1.793 57.979 56.287 -0.169 0.000 0.928 154 K CB -0.135 32.096 32.500 -0.448 0.000 0.713 154 K HN 0.652 nan 8.250 nan 0.000 0.442 155 E N 0.212 120.424 120.200 0.018 0.000 2.072 155 E HA -0.188 4.162 4.350 0.000 0.000 0.191 155 E C 1.990 178.652 176.600 0.104 0.000 0.985 155 E CA 0.704 57.143 56.400 0.066 0.000 0.801 155 E CB 0.016 29.738 29.700 0.036 0.000 0.750 155 E HN 0.141 nan 8.360 nan 0.000 0.452 156 L N 1.120 122.399 121.223 0.093 0.000 2.012 156 L HA -0.184 4.156 4.340 0.000 0.000 0.210 156 L C 2.021 178.981 176.870 0.150 0.000 1.073 156 L CA 1.649 56.552 54.840 0.105 0.000 0.748 156 L CB -0.368 41.744 42.059 0.088 0.000 0.891 156 L HN 0.205 nan 8.230 nan 0.000 0.431 157 I N -1.100 119.589 120.570 0.200 0.000 2.315 157 I HA -0.306 3.865 4.170 0.000 0.000 0.248 157 I C 2.516 178.797 176.117 0.273 0.000 1.117 157 I CA 1.169 62.625 61.300 0.260 0.000 1.404 157 I CB -0.349 37.867 38.000 0.361 0.000 1.071 157 I HN 0.411 nan 8.210 nan 0.000 0.419 158 Q N 0.508 120.486 119.800 0.297 0.000 2.084 158 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 158 Q C 2.019 178.151 176.000 0.219 0.000 0.978 158 Q CA 1.659 57.636 55.803 0.290 0.000 0.844 158 Q CB -0.172 28.749 28.738 0.305 0.000 0.898 158 Q HN 0.461 nan 8.270 nan 0.000 0.426 159 N N 0.633 119.434 118.700 0.168 0.000 2.069 159 N HA -0.141 4.599 4.740 0.000 0.000 0.191 159 N C 1.663 177.244 175.510 0.119 0.000 1.031 159 N CA 1.130 54.255 53.050 0.125 0.000 0.852 159 N CB -0.187 38.358 38.487 0.097 0.000 1.018 159 N HN 0.199 nan 8.380 nan 0.000 0.423 160 I N 0.399 121.049 120.570 0.133 0.000 2.163 160 I HA -0.245 3.925 4.170 0.000 0.000 0.243 160 I C 1.844 178.021 176.117 0.101 0.000 1.085 160 I CA 0.977 62.347 61.300 0.116 0.000 1.347 160 I CB -0.237 37.856 38.000 0.155 0.000 1.044 160 I HN 0.117 nan 8.210 nan 0.000 0.408 161 I N 0.352 121.053 120.570 0.218 0.000 2.226 161 I HA -0.278 3.893 4.170 0.000 0.000 0.245 161 I C 2.518 178.739 176.117 0.172 0.000 1.100 161 I CA 1.244 62.706 61.300 0.270 0.000 1.374 161 I CB -0.299 37.984 38.000 0.472 0.000 1.057 161 I HN 0.187 nan 8.210 nan 0.000 0.413 162 E N 0.849 121.151 120.200 0.172 0.000 2.118 162 E HA -0.236 4.114 4.350 0.000 0.000 0.195 162 E C 1.989 178.724 176.600 0.226 0.000 0.992 162 E CA 1.145 57.656 56.400 0.184 0.000 0.804 162 E CB -0.026 29.748 29.700 0.123 0.000 0.741 162 E HN 0.228 nan 8.360 nan 0.000 0.458 163 E N -0.957 119.289 120.200 0.077 0.000 2.427 163 E HA 0.049 4.399 4.350 0.000 0.000 0.196 163 E C 0.913 177.438 176.600 -0.124 0.000 1.028 163 E CA 0.389 56.787 56.400 -0.004 0.000 0.864 163 E CB 0.320 30.009 29.700 -0.019 0.000 0.813 163 E HN 0.064 nan 8.360 nan 0.000 0.514 164 S N -1.145 114.407 115.700 -0.247 0.000 2.649 164 S HA 0.015 4.485 4.470 0.000 0.000 0.246 164 S C 1.315 175.621 174.600 -0.489 0.000 1.057 164 S CA -0.408 57.453 58.200 -0.565 0.000 1.051 164 S CB 0.056 62.507 63.200 -1.248 0.000 1.018 164 S HN 0.394 nan 8.310 nan 0.000 0.569 165 Y N 0.865 120.994 120.300 -0.285 0.000 2.483 165 Y HA 0.034 4.584 4.550 0.000 0.000 0.291 165 Y C 1.878 177.784 175.900 0.010 0.000 1.143 165 Y CA 1.115 59.200 58.100 -0.026 0.000 1.289 165 Y CB -1.005 37.474 38.460 0.031 0.000 0.983 165 Y HN 0.022 nan 8.280 nan 0.000 0.556 166 T N 0.055 114.232 114.554 -0.629 0.000 3.085 166 T HA -0.086 4.264 4.350 0.000 0.000 0.263 166 T C 0.087 174.670 174.700 -0.196 0.000 1.127 166 T CA 0.779 62.577 62.100 -0.504 0.000 1.103 166 T CB -0.501 68.027 68.868 -0.566 0.000 0.921 166 T HN 0.369 nan 8.240 nan 0.000 0.510 167 D N 0.682 121.012 120.400 -0.116 0.000 2.280 167 D HA 0.165 4.806 4.640 0.000 0.000 0.243 167 D C 1.312 177.648 176.300 0.060 0.000 1.129 167 D CA -0.176 53.812 54.000 -0.019 0.000 0.848 167 D CB 1.377 42.174 40.800 -0.005 0.000 1.107 167 D HN 0.140 nan 8.370 nan 0.000 0.471 168 S N 3.311 119.032 115.700 0.035 0.000 2.474 168 S HA -0.157 4.314 4.470 0.000 0.000 0.235 168 S C 1.147 175.778 174.600 0.051 0.000 0.997 168 S CA 0.571 58.789 58.200 0.030 0.000 0.949 168 S CB -0.021 63.192 63.200 0.021 0.000 0.766 168 S HN 0.468 nan 8.310 nan 0.000 0.517 169 Q N 0.213 120.060 119.800 0.078 0.000 2.320 169 Q HA 0.355 4.695 4.340 0.000 0.000 0.201 169 Q C -0.487 175.602 176.000 0.148 0.000 0.910 169 Q CA -0.178 55.673 55.803 0.081 0.000 0.946 169 Q CB -0.376 28.399 28.738 0.062 0.000 1.062 169 Q HN 0.664 nan 8.270 nan 0.000 0.503 170 F N 2.683 122.647 119.950 0.023 0.000 2.444 170 F HA 0.250 4.778 4.527 0.001 0.000 0.360 170 F C 0.427 176.293 175.800 0.111 0.000 1.106 170 F CA -0.416 57.623 58.000 0.064 0.000 1.170 170 F CB 0.469 39.522 39.000 0.088 0.000 1.113 170 F HN -0.113 nan 8.300 nan 0.000 0.521 171 T N 3.122 117.450 114.554 -0.376 0.000 2.864 171 T HA 0.305 4.656 4.350 0.000 0.000 0.289 171 T C 0.570 174.940 174.700 -0.549 0.000 1.082 171 T CA -0.789 61.146 62.100 -0.275 0.000 1.009 171 T CB 1.144 69.930 68.868 -0.137 0.000 1.234 171 T HN 0.547 nan 8.240 nan 0.000 0.526 172 L N 1.554 122.512 121.223 -0.441 0.000 2.079 172 L HA -0.022 4.318 4.340 0.000 0.000 0.210 172 L C 2.675 179.219 176.870 -0.544 0.000 1.081 172 L CA 2.847 57.173 54.840 -0.855 0.000 0.752 172 L CB -1.096 40.660 42.059 -0.505 0.000 0.896 172 L HN 0.930 nan 8.230 nan 0.000 0.433 173 S N -1.951 113.560 115.700 -0.314 0.000 2.383 173 S HA -0.135 4.335 4.470 0.000 0.000 0.227 173 S C 1.907 176.401 174.600 -0.177 0.000 1.026 173 S CA 1.221 59.301 58.200 -0.200 0.000 0.981 173 S CB -1.147 61.982 63.200 -0.120 0.000 0.818 173 S HN 0.263 nan 8.310 nan 0.000 0.472 174 V N 1.848 121.642 119.914 -0.200 0.000 2.343 174 V HA -0.098 4.022 4.120 0.000 0.000 0.247 174 V C 2.519 178.574 176.094 -0.065 0.000 1.051 174 V CA 1.708 63.959 62.300 -0.082 0.000 1.036 174 V CB -0.972 30.876 31.823 0.043 0.000 0.654 174 V HN 0.472 nan 8.190 nan 0.000 0.451 175 L N 0.259 121.319 121.223 -0.272 0.000 2.042 175 L HA -0.146 4.194 4.340 0.000 0.000 0.210 175 L C 2.531 179.327 176.870 -0.125 0.000 1.076 175 L CA 2.153 56.886 54.840 -0.180 0.000 0.749 175 L CB -0.881 40.857 42.059 -0.535 0.000 0.893 175 L HN 0.274 nan 8.230 nan 0.000 0.432 176 S N -0.406 115.182 115.700 -0.186 0.000 2.374 176 S HA -0.233 4.237 4.470 0.000 0.000 0.227 176 S C 1.759 176.337 174.600 -0.036 0.000 1.037 176 S CA 1.689 59.832 58.200 -0.095 0.000 1.024 176 S CB -0.324 62.814 63.200 -0.103 0.000 0.861 176 S HN 0.592 nan 8.310 nan 0.000 0.456 177 E N 0.761 120.942 120.200 -0.033 0.000 2.077 177 E HA -0.115 4.235 4.350 0.000 0.000 0.193 177 E C 2.074 178.685 176.600 0.018 0.000 0.989 177 E CA 0.901 57.299 56.400 -0.004 0.000 0.800 177 E CB -0.075 29.627 29.700 0.003 0.000 0.746 177 E HN 0.428 nan 8.360 nan 0.000 0.452 178 K N 0.323 120.745 120.400 0.037 0.000 2.217 178 K HA -0.021 4.300 4.320 0.000 0.000 0.202 178 K C 1.859 178.491 176.600 0.053 0.000 1.051 178 K CA 0.656 56.978 56.287 0.059 0.000 0.952 178 K CB 0.143 32.705 32.500 0.103 0.000 0.736 178 K HN 0.132 nan 8.250 nan 0.000 0.453 179 L N 0.240 121.490 121.223 0.046 0.000 2.567 179 L HA 0.041 4.382 4.340 0.000 0.000 0.225 179 L C 0.026 176.919 176.870 0.037 0.000 1.119 179 L CA -0.093 54.779 54.840 0.053 0.000 0.871 179 L CB -0.048 42.053 42.059 0.070 0.000 1.036 179 L HN 0.191 nan 8.230 nan 0.000 0.459 180 D N 1.258 121.671 120.400 0.022 0.000 2.699 180 D HA -0.193 4.447 4.640 0.000 0.000 0.239 180 D C -0.718 175.584 176.300 0.004 0.000 1.136 180 D CA 0.787 54.792 54.000 0.008 0.000 0.668 180 D CB -0.971 39.831 40.800 0.004 0.000 1.060 180 D HN 0.147 nan 8.370 nan 0.000 0.429 181 L N 0.196 121.431 121.223 0.019 0.000 2.401 181 L HA 0.434 4.774 4.340 0.000 0.000 0.266 181 L C 0.775 177.671 176.870 0.042 0.000 0.991 181 L CA -0.934 53.931 54.840 0.042 0.000 0.818 181 L CB 1.998 44.142 42.059 0.140 0.000 1.321 181 L HN 0.124 nan 8.230 nan 0.000 0.413 182 S N -0.269 115.462 115.700 0.052 0.000 2.579 182 S HA 0.067 4.538 4.470 0.000 0.000 0.275 182 S C 1.178 175.804 174.600 0.043 0.000 1.345 182 S CA -0.068 58.154 58.200 0.037 0.000 1.031 182 S CB 1.381 64.606 63.200 0.041 0.000 0.892 182 S HN 0.758 nan 8.310 nan 0.000 0.529 183 S N 2.062 117.757 115.700 -0.008 0.000 2.399 183 S HA -0.021 4.449 4.470 0.000 0.000 0.231 183 S C 1.988 176.581 174.600 -0.011 0.000 1.022 183 S CA 0.755 58.929 58.200 -0.044 0.000 0.983 183 S CB -1.520 61.635 63.200 -0.074 0.000 0.803 183 S HN 1.053 nan 8.310 nan 0.000 0.480 184 G N 0.568 109.381 108.800 0.022 0.000 2.446 184 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 184 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 184 G C 1.305 176.244 174.900 0.065 0.000 1.168 184 G CA 1.036 46.158 45.100 0.037 0.000 0.771 184 G HN 0.603 nan 8.290 nan 0.000 0.551 185 Y N 0.510 120.807 120.300 -0.006 0.000 2.184 185 Y HA 0.083 4.633 4.550 0.001 0.000 0.290 185 Y C 2.463 178.375 175.900 0.020 0.000 1.129 185 Y CA 1.253 59.357 58.100 0.007 0.000 1.144 185 Y CB -0.306 38.158 38.460 0.005 0.000 0.995 185 Y HN 0.117 nan 8.280 nan 0.000 0.513 186 L N -0.254 120.987 121.223 0.030 0.000 2.046 186 L HA -0.172 4.168 4.340 0.000 0.000 0.208 186 L C 2.406 179.238 176.870 -0.064 0.000 1.077 186 L CA 2.029 56.850 54.840 -0.032 0.000 0.747 186 L CB -1.191 40.863 42.059 -0.008 0.000 0.896 186 L HN 0.209 nan 8.230 nan 0.000 0.432 187 S N -0.223 115.437 115.700 -0.066 0.000 2.369 187 S HA -0.136 4.334 4.470 0.000 0.000 0.225 187 S C 1.177 175.777 174.600 0.001 0.000 1.043 187 S CA 1.218 59.400 58.200 -0.029 0.000 1.074 187 S CB -0.391 62.792 63.200 -0.029 0.000 0.962 187 S HN 0.295 nan 8.310 nan 0.000 0.433 191 K N 1.750 122.311 120.400 0.269 0.000 2.057 191 K HA -0.204 4.116 4.320 0.000 0.000 0.207 191 K C 2.041 178.669 176.600 0.046 0.000 1.049 191 K CA 1.766 58.160 56.287 0.179 0.000 0.931 191 K CB -0.220 32.368 32.500 0.148 0.000 0.714 191 K HN 0.297 nan 8.250 nan 0.000 0.440 192 K N 0.574 120.975 120.400 0.001 0.000 2.074 192 K HA -0.192 4.128 4.320 0.000 0.000 0.209 192 K C 1.535 178.077 176.600 -0.097 0.000 1.048 192 K CA 1.662 57.923 56.287 -0.043 0.000 0.926 192 K CB -0.057 32.410 32.500 -0.054 0.000 0.713 192 K HN 0.195 nan 8.250 nan 0.000 0.444 193 N N -0.692 117.916 118.700 -0.152 0.000 2.290 193 N HA -0.034 4.706 4.740 0.000 0.000 0.179 193 N C 1.356 176.555 175.510 -0.519 0.000 1.016 193 N CA 0.959 53.807 53.050 -0.336 0.000 0.871 193 N CB 0.065 38.308 38.487 -0.406 0.000 0.987 193 N HN 0.176 nan 8.380 nan 0.000 0.431 194 F N -0.289 119.404 119.950 -0.428 0.000 2.721 194 F HA 0.295 4.822 4.527 0.000 0.000 0.301 194 F C 1.805 177.523 175.800 -0.137 0.000 1.096 194 F CA 0.197 57.968 58.000 -0.382 0.000 1.308 194 F CB 0.412 38.944 39.000 -0.781 0.000 1.086 194 F HN 0.028 nan 8.300 nan 0.000 0.587 195 G N 1.708 110.535 108.800 0.045 0.000 2.245 195 G HA2 -0.322 3.639 3.960 0.000 0.000 0.264 195 G HA3 -0.322 3.639 3.960 0.000 0.000 0.264 195 G C 0.367 175.336 174.900 0.115 0.000 0.985 195 G CA 0.644 45.781 45.100 0.063 0.000 0.625 195 G HN 0.461 nan 8.290 nan 0.000 0.536 196 I N -3.229 117.458 120.570 0.195 0.000 3.074 196 I HA 0.743 4.913 4.170 0.000 0.000 0.310 196 I C -2.794 173.520 176.117 0.328 0.000 1.153 196 I CA -3.242 58.188 61.300 0.217 0.000 0.993 196 I CB 1.868 39.998 38.000 0.217 0.000 1.237 196 I HN -0.160 nan 8.210 nan 0.000 0.443 197 P HA 0.076 nan 4.420 nan 0.000 0.269 197 P C 0.300 177.707 177.300 0.179 0.000 1.215 197 P CA -0.094 63.144 63.100 0.230 0.000 0.780 197 P CB 0.373 32.137 31.700 0.107 0.000 0.898 198 F N 2.398 122.157 119.950 -0.319 0.000 2.087 198 F HA -0.296 4.231 4.527 0.000 0.000 0.299 198 F C 1.968 177.569 175.800 -0.331 0.000 1.100 198 F CA 1.903 59.340 58.000 -0.937 0.000 1.226 198 F CB -0.648 37.647 39.000 -1.175 0.000 0.983 198 F HN 0.339 nan 8.300 nan 0.000 0.479 199 Q N -0.078 119.492 119.800 -0.384 0.000 2.170 199 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 199 Q C 1.879 177.720 176.000 -0.265 0.000 0.976 199 Q CA 1.654 57.216 55.803 -0.401 0.000 0.858 199 Q CB -0.254 28.410 28.738 -0.123 0.000 0.907 199 Q HN 0.489 nan 8.270 nan 0.000 0.433 200 D N -0.587 119.746 120.400 -0.111 0.000 2.149 200 D HA -0.153 4.487 4.640 0.000 0.000 0.201 200 D C 1.531 177.825 176.300 -0.009 0.000 0.972 200 D CA 0.880 54.867 54.000 -0.020 0.000 0.835 200 D CB -0.148 40.685 40.800 0.056 0.000 0.966 200 D HN 0.265 nan 8.370 nan 0.000 0.476 201 Y N 1.339 121.569 120.300 -0.116 0.000 2.181 201 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 201 Y C 2.193 177.972 175.900 -0.203 0.000 1.146 201 Y CA 0.952 59.007 58.100 -0.074 0.000 1.164 201 Y CB -0.271 38.228 38.460 0.065 0.000 0.982 201 Y HN -0.102 nan 8.280 nan 0.000 0.515 202 L N 0.047 121.088 121.223 -0.302 0.000 2.012 202 L HA -0.192 4.148 4.340 0.000 0.000 0.210 202 L C 2.282 179.017 176.870 -0.224 0.000 1.073 202 L CA 1.869 56.511 54.840 -0.330 0.000 0.748 202 L CB -1.304 40.388 42.059 -0.611 0.000 0.891 202 L HN 0.424 nan 8.230 nan 0.000 0.431 203 L N -0.259 120.838 121.223 -0.211 0.000 2.012 203 L HA -0.273 4.067 4.340 0.000 0.000 0.210 203 L C 2.593 179.304 176.870 -0.266 0.000 1.073 203 L CA 2.379 57.126 54.840 -0.155 0.000 0.748 203 L CB -1.024 40.973 42.059 -0.103 0.000 0.891 203 L HN 0.639 nan 8.230 nan 0.000 0.431 204 Q N -0.787 118.843 119.800 -0.284 0.000 2.061 204 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 204 Q C 2.002 177.784 176.000 -0.364 0.000 0.984 204 Q CA 1.875 57.471 55.803 -0.346 0.000 0.846 204 Q CB -0.028 28.581 28.738 -0.215 0.000 0.902 204 Q HN 0.416 nan 8.270 nan 0.000 0.421 205 K N 0.694 120.847 120.400 -0.412 0.000 2.097 205 K HA -0.069 4.251 4.320 0.000 0.000 0.206 205 K C 1.182 177.658 176.600 -0.207 0.000 1.049 205 K CA 0.983 57.015 56.287 -0.425 0.000 0.933 205 K CB -0.346 31.785 32.500 -0.615 0.000 0.717 205 K HN 0.272 nan 8.250 nan 0.000 0.442 209 K N 2.323 122.782 120.400 0.099 0.000 2.147 209 K HA 0.067 4.387 4.320 0.000 0.000 0.205 209 K C 1.850 178.537 176.600 0.145 0.000 1.049 209 K CA 1.682 58.062 56.287 0.155 0.000 0.936 209 K CB -0.303 32.379 32.500 0.303 0.000 0.722 209 K HN 0.186 nan 8.250 nan 0.000 0.446 210 A N 0.948 123.886 122.820 0.196 0.000 1.908 210 A HA -0.201 4.119 4.320 0.000 0.000 0.218 210 A C 2.004 179.703 177.584 0.192 0.000 1.181 210 A CA 1.874 54.056 52.037 0.240 0.000 0.627 210 A CB -0.442 18.877 19.000 0.531 0.000 0.818 210 A HN 0.342 nan 8.150 nan 0.000 0.445 211 K N -1.061 119.419 120.400 0.134 0.000 2.057 211 K HA -0.092 4.228 4.320 0.000 0.000 0.206 211 K C 1.952 178.642 176.600 0.150 0.000 1.050 211 K CA 1.296 57.569 56.287 -0.023 0.000 0.935 211 K CB -0.385 31.907 32.500 -0.347 0.000 0.715 211 K HN 0.392 nan 8.250 nan 0.000 0.439 212 L N 1.730 123.019 121.223 0.110 0.000 2.042 212 L HA -0.176 4.164 4.340 0.000 0.000 0.210 212 L C 1.909 178.839 176.870 0.100 0.000 1.076 212 L CA 1.555 56.461 54.840 0.109 0.000 0.749 212 L CB -0.392 41.716 42.059 0.083 0.000 0.893 212 L HN 0.131 nan 8.230 nan 0.000 0.432 213 L N -1.441 119.831 121.223 0.083 0.000 2.046 213 L HA -0.230 4.110 4.340 0.000 0.000 0.208 213 L C 2.500 179.402 176.870 0.054 0.000 1.077 213 L CA 1.222 56.088 54.840 0.044 0.000 0.747 213 L CB -0.510 41.551 42.059 0.003 0.000 0.896 213 L HN 0.300 nan 8.230 nan 0.000 0.432 214 L N -0.772 120.519 121.223 0.113 0.000 2.093 214 L HA -0.218 4.122 4.340 0.000 0.000 0.208 214 L C 2.477 179.409 176.870 0.104 0.000 1.085 214 L CA 0.785 55.702 54.840 0.128 0.000 0.755 214 L CB -0.324 41.897 42.059 0.271 0.000 0.904 214 L HN 0.261 nan 8.230 nan 0.000 0.435 215 L N -0.523 120.798 121.223 0.163 0.000 2.131 215 L HA -0.108 4.232 4.340 0.000 0.000 0.206 215 L C 2.376 179.256 176.870 0.016 0.000 1.087 215 L CA 2.087 56.960 54.840 0.055 0.000 0.767 215 L CB -0.355 41.779 42.059 0.124 0.000 0.917 215 L HN 0.344 nan 8.230 nan 0.000 0.441 216 T N -4.512 110.063 114.554 0.033 0.000 3.069 216 T HA 0.223 4.573 4.350 0.000 0.000 0.252 216 T C 0.677 175.376 174.700 -0.001 0.000 1.053 216 T CA 0.282 62.390 62.100 0.014 0.000 0.964 216 T CB -0.560 68.322 68.868 0.023 0.000 1.005 216 T HN 0.486 nan 8.240 nan 0.000 0.532 217 T N -1.298 113.252 114.554 -0.006 0.000 2.838 217 T HA 0.529 4.879 4.350 0.000 0.000 0.292 217 T C -0.428 174.254 174.700 -0.029 0.000 1.113 217 T CA -0.867 61.221 62.100 -0.021 0.000 1.008 217 T CB 2.050 70.900 68.868 -0.031 0.000 1.259 217 T HN 0.057 nan 8.240 nan 0.000 0.520 218 E N 0.340 120.518 120.200 -0.038 0.000 2.496 218 E HA 0.303 4.654 4.350 0.000 0.000 0.200 218 E C -0.046 176.518 176.600 -0.061 0.000 1.016 218 E CA -0.283 56.092 56.400 -0.041 0.000 0.962 218 E CB 0.097 29.778 29.700 -0.033 0.000 1.071 218 E HN 0.438 nan 8.360 nan 0.000 0.457 219 L N 2.097 123.272 121.223 -0.080 0.000 2.543 219 L HA -0.040 4.300 4.340 0.000 0.000 0.285 219 L C 0.876 177.660 176.870 -0.144 0.000 1.236 219 L CA 0.458 55.218 54.840 -0.134 0.000 0.871 219 L CB 0.164 42.132 42.059 -0.151 0.000 1.121 219 L HN -0.045 nan 8.230 nan 0.000 0.501 220 K N 2.259 122.532 120.400 -0.213 0.000 2.107 220 K HA 0.124 4.444 4.320 0.000 0.000 0.251 220 K C 0.850 177.335 176.600 -0.191 0.000 1.012 220 K CA -0.517 55.675 56.287 -0.159 0.000 0.920 220 K CB 0.415 32.852 32.500 -0.104 0.000 1.033 220 K HN 0.419 nan 8.250 nan 0.000 0.478 221 N N 0.912 119.587 118.700 -0.043 0.000 2.137 221 N HA -0.209 4.532 4.740 0.000 0.000 0.190 221 N C 1.766 177.246 175.510 -0.049 0.000 1.017 221 N CA 1.541 54.601 53.050 0.017 0.000 0.859 221 N CB -0.457 38.119 38.487 0.149 0.000 1.002 221 N HN 0.632 nan 8.380 nan 0.000 0.428 222 Y N 0.616 120.893 120.300 -0.039 0.000 2.293 222 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 222 Y C 1.833 177.673 175.900 -0.100 0.000 1.137 222 Y CA 0.897 58.967 58.100 -0.049 0.000 1.202 222 Y CB -0.643 37.810 38.460 -0.012 0.000 0.990 222 Y HN 0.039 nan 8.280 nan 0.000 0.537 223 E N 1.089 120.846 120.200 -0.738 0.000 2.046 223 E HA -0.086 4.264 4.350 0.000 0.000 0.190 223 E C 2.198 178.586 176.600 -0.354 0.000 0.982 223 E CA 1.426 57.495 56.400 -0.552 0.000 0.800 223 E CB -0.212 29.116 29.700 -0.621 0.000 0.756 223 E HN 0.532 nan 8.360 nan 0.000 0.449 224 I N 1.701 122.038 120.570 -0.388 0.000 2.163 224 I HA -0.309 3.861 4.170 0.000 0.000 0.243 224 I C 2.663 178.395 176.117 -0.641 0.000 1.085 224 I CA 1.088 62.125 61.300 -0.438 0.000 1.347 224 I CB -0.443 37.305 38.000 -0.422 0.000 1.044 224 I HN 0.087 nan 8.210 nan 0.000 0.408 225 A N 0.298 122.596 122.820 -0.870 0.000 1.892 225 A HA -0.311 4.009 4.320 0.000 0.000 0.218 225 A C 2.273 179.728 177.584 -0.215 0.000 1.188 225 A CA 2.256 53.824 52.037 -0.782 0.000 0.631 225 A CB -0.765 17.996 19.000 -0.398 0.000 0.822 225 A HN 0.486 nan 8.150 nan 0.000 0.447 226 E N -0.606 119.510 120.200 -0.139 0.000 2.058 226 E HA -0.235 4.116 4.350 0.000 0.000 0.194 226 E C 2.236 178.793 176.600 -0.072 0.000 0.997 226 E CA 1.520 57.892 56.400 -0.046 0.000 0.801 226 E CB -0.125 29.556 29.700 -0.032 0.000 0.746 226 E HN 0.765 nan 8.360 nan 0.000 0.450 227 Q N -0.423 119.297 119.800 -0.133 0.000 2.297 227 Q HA -0.070 4.271 4.340 0.000 0.000 0.204 227 Q C 1.851 177.780 176.000 -0.119 0.000 0.962 227 Q CA 1.131 56.859 55.803 -0.124 0.000 0.879 227 Q CB 0.472 29.131 28.738 -0.132 0.000 0.947 227 Q HN 0.314 nan 8.270 nan 0.000 0.462 228 V N -3.809 116.056 119.914 -0.081 0.000 3.342 228 V HA 0.503 4.623 4.120 0.000 0.000 0.322 228 V C 0.825 176.996 176.094 0.127 0.000 1.370 228 V CA 0.472 62.785 62.300 0.022 0.000 1.170 228 V CB -0.096 31.797 31.823 0.118 0.000 1.101 228 V HN 0.326 nan 8.190 nan 0.000 0.442 229 G N -0.116 108.728 108.800 0.073 0.000 2.131 229 G HA2 -0.250 3.710 3.960 0.000 0.000 0.223 229 G HA3 -0.250 3.710 3.960 0.000 0.000 0.223 229 G C -0.292 174.646 174.900 0.064 0.000 0.990 229 G CA 0.133 45.265 45.100 0.054 0.000 0.671 229 G HN 0.533 nan 8.290 nan 0.000 0.521 230 F N 0.300 120.271 119.950 0.035 0.000 2.370 230 F HA 0.500 5.027 4.527 0.000 0.000 0.324 230 F C 1.662 177.515 175.800 0.087 0.000 1.116 230 F CA -0.270 57.794 58.000 0.108 0.000 1.123 230 F CB 0.903 40.004 39.000 0.168 0.000 1.238 230 F HN 0.072 nan 8.300 nan 0.000 0.536 231 E N -0.021 120.337 120.200 0.264 0.000 2.400 231 E HA 0.028 4.379 4.350 0.000 0.000 0.195 231 E C -0.742 175.967 176.600 0.181 0.000 1.012 231 E CA 0.314 56.811 56.400 0.163 0.000 0.875 231 E CB 0.184 29.941 29.700 0.095 0.000 0.859 231 E HN 0.558 nan 8.360 nan 0.000 0.498 232 D N -0.896 119.668 120.400 0.273 0.000 2.663 232 D HA -0.029 4.611 4.640 0.000 0.000 0.233 232 D C 0.449 176.916 176.300 0.279 0.000 1.240 232 D CA -0.526 53.609 54.000 0.224 0.000 0.774 232 D CB 1.723 42.627 40.800 0.175 0.000 1.443 232 D HN -0.155 nan 8.370 nan 0.000 0.441 233 V N 1.732 121.775 119.914 0.216 0.000 2.427 233 V HA -0.190 3.930 4.120 0.000 0.000 0.248 233 V C 1.956 178.195 176.094 0.241 0.000 1.051 233 V CA 2.290 64.731 62.300 0.235 0.000 1.048 233 V CB -0.728 31.220 31.823 0.208 0.000 0.666 233 V HN 0.713 nan 8.190 nan 0.000 0.456 234 N N -1.118 117.704 118.700 0.203 0.000 2.188 234 N HA -0.219 4.521 4.740 0.000 0.000 0.184 234 N C 1.976 177.622 175.510 0.227 0.000 1.018 234 N CA 1.826 54.980 53.050 0.173 0.000 0.858 234 N CB -0.290 38.283 38.487 0.143 0.000 0.989 234 N HN 0.619 nan 8.380 nan 0.000 0.426 235 Y N 0.930 121.325 120.300 0.159 0.000 2.242 235 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 235 Y C 2.143 178.144 175.900 0.169 0.000 1.137 235 Y CA 1.075 59.298 58.100 0.204 0.000 1.181 235 Y CB -0.886 37.753 38.460 0.298 0.000 0.989 235 Y HN 0.063 nan 8.280 nan 0.000 0.527 236 F N 1.197 121.104 119.950 -0.072 0.000 2.069 236 F HA -0.239 4.289 4.527 0.001 0.000 0.298 236 F C 2.287 177.873 175.800 -0.357 0.000 1.113 236 F CA 2.165 59.751 58.000 -0.690 0.000 1.214 236 F CB -0.883 37.701 39.000 -0.694 0.000 0.978 236 F HN 0.094 nan 8.300 nan 0.000 0.474 237 I N -0.971 119.340 120.570 -0.431 0.000 2.493 237 I HA -0.142 4.028 4.170 0.000 0.000 0.254 237 I C 2.272 178.232 176.117 -0.262 0.000 1.160 237 I CA 1.831 62.857 61.300 -0.456 0.000 1.445 237 I CB -1.504 36.400 38.000 -0.160 0.000 1.086 237 I HN 0.385 nan 8.210 nan 0.000 0.433 238 T N -0.234 114.219 114.554 -0.169 0.000 2.896 238 T HA -0.043 4.308 4.350 0.000 0.000 0.263 238 T C 1.900 176.496 174.700 -0.173 0.000 1.050 238 T CA 0.721 62.755 62.100 -0.109 0.000 1.140 238 T CB -0.147 68.713 68.868 -0.012 0.000 0.877 238 T HN 0.240 nan 8.240 nan 0.000 0.457 239 K N 0.276 120.491 120.400 -0.308 0.000 2.097 239 K HA 0.084 4.405 4.320 0.000 0.000 0.205 239 K C 1.871 178.360 176.600 -0.184 0.000 1.050 239 K CA 0.846 56.978 56.287 -0.259 0.000 0.938 239 K CB -0.808 31.552 32.500 -0.233 0.000 0.718 239 K HN 0.522 nan 8.250 nan 0.000 0.442 240 F N 2.408 122.080 119.950 -0.464 0.000 2.102 240 F HA -0.203 4.324 4.527 0.001 0.000 0.298 240 F C 2.327 178.068 175.800 -0.099 0.000 1.105 240 F CA 1.528 59.331 58.000 -0.329 0.000 1.239 240 F CB 0.102 38.726 39.000 -0.627 0.000 0.991 240 F HN -0.131 nan 8.300 nan 0.000 0.474 241 K N 1.076 121.541 120.400 0.108 0.000 2.032 241 K HA -0.190 4.130 4.320 0.000 0.000 0.209 241 K C 2.039 178.633 176.600 -0.011 0.000 1.048 241 K CA 1.655 57.992 56.287 0.084 0.000 0.927 241 K CB -0.364 32.165 32.500 0.048 0.000 0.712 241 K HN 0.308 nan 8.250 nan 0.000 0.441 242 K N -0.975 119.396 120.400 -0.048 0.000 2.057 242 K HA -0.175 4.145 4.320 0.000 0.000 0.207 242 K C 2.243 178.768 176.600 -0.126 0.000 1.049 242 K CA 1.490 57.736 56.287 -0.069 0.000 0.931 242 K CB -0.288 32.177 32.500 -0.058 0.000 0.714 242 K HN 0.148 nan 8.250 nan 0.000 0.440 243 Y N -0.555 119.547 120.300 -0.330 0.000 2.242 243 Y HA -0.236 4.315 4.550 0.001 0.000 0.291 243 Y C 1.271 176.778 175.900 -0.655 0.000 1.137 243 Y CA 1.526 59.307 58.100 -0.533 0.000 1.181 243 Y CB 0.253 38.276 38.460 -0.728 0.000 0.989 243 Y HN 0.045 nan 8.280 nan 0.000 0.527 244 Y N -1.470 118.680 120.300 -0.250 0.000 2.483 244 Y HA 0.133 4.683 4.550 0.001 0.000 0.258 244 Y C 0.851 176.648 175.900 -0.171 0.000 1.083 244 Y CA -0.100 57.828 58.100 -0.288 0.000 1.283 244 Y CB 0.183 38.344 38.460 -0.497 0.000 1.178 244 Y HN -0.083 nan 8.280 nan 0.000 0.515 245 Q N 0.367 120.172 119.800 0.007 0.000 2.494 245 Q HA -0.210 4.131 4.340 0.000 0.000 0.266 245 Q C -0.263 175.781 176.000 0.073 0.000 1.053 245 Q CA 1.400 57.218 55.803 0.025 0.000 1.029 245 Q CB -2.325 26.407 28.738 -0.010 0.000 1.423 245 Q HN 0.747 nan 8.270 nan 0.000 0.516 246 I N -3.935 116.717 120.570 0.136 0.000 3.042 246 I HA 0.734 4.904 4.170 0.000 0.000 0.310 246 I C 0.472 176.764 176.117 0.292 0.000 1.117 246 I CA -0.744 60.661 61.300 0.174 0.000 1.003 246 I CB 2.293 40.400 38.000 0.179 0.000 1.228 246 I HN -0.018 nan 8.210 nan 0.000 0.443 247 T N -0.365 114.317 114.554 0.214 0.000 2.899 247 T HA 0.461 4.811 4.350 0.000 0.000 0.284 247 T C -2.053 172.702 174.700 0.091 0.000 1.004 247 T CA -1.665 60.529 62.100 0.156 0.000 1.043 247 T CB 1.264 70.161 68.868 0.048 0.000 1.013 247 T HN 0.476 nan 8.240 nan 0.000 0.518 248 P HA -0.180 nan 4.420 nan 0.000 0.216 248 P C 1.524 178.781 177.300 -0.071 0.000 1.153 248 P CA 1.511 64.358 63.100 -0.422 0.000 0.858 248 P CB -0.036 31.344 31.700 -0.533 0.000 0.789 249 K N -0.027 120.342 120.400 -0.051 0.000 2.063 249 K HA -0.215 4.105 4.320 0.000 0.000 0.208 249 K C 2.087 178.694 176.600 0.012 0.000 1.048 249 K CA 1.532 57.810 56.287 -0.015 0.000 0.928 249 K CB -1.005 31.488 32.500 -0.011 0.000 0.713 249 K HN 0.145 nan 8.250 nan 0.000 0.442 250 Q N -0.210 119.619 119.800 0.048 0.000 2.124 250 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 250 Q C 2.030 178.085 176.000 0.090 0.000 0.977 250 Q CA 1.618 57.461 55.803 0.066 0.000 0.850 250 Q CB -0.276 28.516 28.738 0.090 0.000 0.901 250 Q HN 0.456 nan 8.270 nan 0.000 0.429 251 Y N 1.028 121.344 120.300 0.026 0.000 2.274 251 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 251 Y C 1.825 177.720 175.900 -0.008 0.000 1.145 251 Y CA 1.330 59.443 58.100 0.022 0.000 1.203 251 Y CB 0.116 38.620 38.460 0.074 0.000 0.984 251 Y HN -0.118 nan 8.280 nan 0.000 0.533 252 R N 0.941 121.346 120.500 -0.158 0.000 2.200 252 R HA -0.005 4.335 4.340 0.000 0.000 0.208 252 R C 0.985 177.186 176.300 -0.165 0.000 1.033 252 R CA 0.587 56.556 56.100 -0.219 0.000 1.000 252 R CB -0.132 30.111 30.300 -0.095 0.000 0.906 252 R HN 0.578 nan 8.270 nan 0.000 0.462 253 E N 0.000 120.136 120.200 -0.107 0.000 2.725 253 E HA 0.000 4.350 4.350 0.000 0.000 0.291 253 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 253 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440