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_D DATA FIRST_RESID 151 DATA SEQUENCE SNAKELIQNI IEESYTDSQF TLSVLSEKLD LSSGYLSIXF KKNFGIPFQD DATA SEQUENCE YLLQKRXEKA KLLLLTTELK NYEIAEQVGF EDVNYFITKF KKYYQ 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 0.000 174.568 174.600 -0.054 0.000 1.055 151 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 151 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 152 N N 0.536 119.220 118.700 -0.026 0.000 2.309 152 N HA 0.052 4.792 4.740 0.001 0.000 0.182 152 N C 1.840 177.355 175.510 0.007 0.000 1.018 152 N CA 1.551 54.598 53.050 -0.005 0.000 0.876 152 N CB -0.756 37.732 38.487 0.003 0.000 0.972 152 N HN 0.754 nan 8.380 nan 0.000 0.434 153 A N 0.906 123.726 122.820 0.001 0.000 1.877 153 A HA -0.146 4.175 4.320 0.001 0.000 0.216 153 A C 2.202 179.802 177.584 0.028 0.000 1.186 153 A CA 1.454 53.506 52.037 0.025 0.000 0.620 153 A CB -0.538 18.475 19.000 0.022 0.000 0.822 153 A HN 0.308 nan 8.150 nan 0.000 0.443 154 K N -0.251 120.111 120.400 -0.063 0.000 2.063 154 K HA -0.206 4.114 4.320 0.001 0.000 0.208 154 K C 1.966 178.571 176.600 0.008 0.000 1.048 154 K CA 1.786 57.979 56.287 -0.157 0.000 0.928 154 K CB -0.187 32.076 32.500 -0.395 0.000 0.713 154 K HN 0.639 nan 8.250 nan 0.000 0.442 155 E N 0.613 120.816 120.200 0.006 0.000 2.077 155 E HA -0.194 4.157 4.350 0.001 0.000 0.193 155 E C 2.083 178.740 176.600 0.094 0.000 0.989 155 E CA 1.433 57.863 56.400 0.051 0.000 0.800 155 E CB -0.161 29.555 29.700 0.026 0.000 0.746 155 E HN 0.460 nan 8.360 nan 0.000 0.452 156 L N -0.873 120.405 121.223 0.091 0.000 2.313 156 L HA 0.034 4.374 4.340 0.001 0.000 0.214 156 L C 2.074 179.033 176.870 0.149 0.000 1.119 156 L CA 0.809 55.711 54.840 0.103 0.000 0.809 156 L CB -0.195 41.912 42.059 0.081 0.000 0.933 156 L HN 0.016 nan 8.230 nan 0.000 0.449 157 I N 0.492 121.179 120.570 0.197 0.000 2.163 157 I HA -0.246 3.924 4.170 0.001 0.000 0.240 157 I C 2.754 179.046 176.117 0.291 0.000 1.081 157 I CA 1.340 62.803 61.300 0.271 0.000 1.353 157 I CB -0.387 37.834 38.000 0.368 0.000 1.054 157 I HN 0.349 nan 8.210 nan 0.000 0.407 158 Q N 0.484 120.482 119.800 0.330 0.000 2.096 158 Q HA -0.291 4.050 4.340 0.001 0.000 0.208 158 Q C 2.127 178.261 176.000 0.223 0.000 0.993 158 Q CA 2.075 58.067 55.803 0.315 0.000 0.862 158 Q CB -0.402 28.504 28.738 0.280 0.000 0.915 158 Q HN 0.508 nan 8.270 nan 0.000 0.416 159 N N 0.543 119.345 118.700 0.170 0.000 2.084 159 N HA -0.159 4.582 4.740 0.001 0.000 0.190 159 N C 1.806 177.383 175.510 0.111 0.000 1.030 159 N CA 1.093 54.216 53.050 0.122 0.000 0.849 159 N CB -0.038 38.508 38.487 0.097 0.000 1.012 159 N HN 0.224 nan 8.380 nan 0.000 0.423 160 I N 1.140 121.789 120.570 0.131 0.000 2.226 160 I HA -0.266 3.904 4.170 0.001 0.000 0.245 160 I C 2.251 178.399 176.117 0.052 0.000 1.100 160 I CA 0.916 62.280 61.300 0.106 0.000 1.374 160 I CB -0.189 37.912 38.000 0.168 0.000 1.057 160 I HN 0.151 nan 8.210 nan 0.000 0.413 161 I N 0.516 121.188 120.570 0.169 0.000 2.179 161 I HA -0.275 3.895 4.170 0.001 0.000 0.242 161 I C 2.600 178.775 176.117 0.098 0.000 1.088 161 I CA 1.370 62.775 61.300 0.176 0.000 1.357 161 I CB -0.415 37.829 38.000 0.408 0.000 1.051 161 I HN 0.229 nan 8.210 nan 0.000 0.409 162 E N 1.443 121.712 120.200 0.116 0.000 2.209 162 E HA -0.235 4.116 4.350 0.001 0.000 0.196 162 E C 1.653 178.384 176.600 0.218 0.000 0.993 162 E CA 1.408 57.876 56.400 0.114 0.000 0.819 162 E CB -0.019 29.731 29.700 0.084 0.000 0.745 162 E HN 0.392 nan 8.360 nan 0.000 0.477 163 E N -0.904 119.347 120.200 0.085 0.000 2.481 163 E HA 0.173 4.523 4.350 0.001 0.000 0.198 163 E C 0.690 177.234 176.600 -0.092 0.000 1.027 163 E CA 0.224 56.638 56.400 0.023 0.000 0.900 163 E CB 0.874 30.577 29.700 0.004 0.000 0.993 163 E HN 0.118 nan 8.360 nan 0.000 0.482 164 S N -0.461 115.105 115.700 -0.223 0.000 2.649 164 S HA 0.018 4.489 4.470 0.001 0.000 0.246 164 S C 1.438 175.790 174.600 -0.414 0.000 1.057 164 S CA -0.489 57.412 58.200 -0.499 0.000 1.051 164 S CB -0.023 62.491 63.200 -1.143 0.000 1.018 164 S HN 0.420 nan 8.310 nan 0.000 0.569 165 Y N 2.384 122.505 120.300 -0.299 0.000 2.403 165 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 165 Y C 2.122 178.053 175.900 0.052 0.000 1.143 165 Y CA 1.342 59.425 58.100 -0.028 0.000 1.257 165 Y CB -1.224 37.254 38.460 0.031 0.000 0.984 165 Y HN 0.265 nan 8.280 nan 0.000 0.550 166 T N -2.893 111.315 114.554 -0.577 0.000 3.113 166 T HA -0.033 4.318 4.350 0.001 0.000 0.256 166 T C 0.259 174.873 174.700 -0.142 0.000 1.131 166 T CA 0.262 62.104 62.100 -0.430 0.000 1.074 166 T CB -0.424 68.143 68.868 -0.502 0.000 0.944 166 T HN 0.332 nan 8.240 nan 0.000 0.516 167 D N 1.996 122.357 120.400 -0.064 0.000 2.295 167 D HA 0.235 4.875 4.640 0.001 0.000 0.248 167 D C 1.390 177.752 176.300 0.104 0.000 1.154 167 D CA -0.047 53.968 54.000 0.025 0.000 0.857 167 D CB 1.699 42.525 40.800 0.043 0.000 1.117 167 D HN 0.246 nan 8.370 nan 0.000 0.468 168 S N 3.275 119.021 115.700 0.077 0.000 2.474 168 S HA -0.153 4.317 4.470 0.001 0.000 0.235 168 S C 1.240 175.887 174.600 0.078 0.000 0.997 168 S CA 0.510 58.755 58.200 0.075 0.000 0.949 168 S CB -0.023 63.214 63.200 0.062 0.000 0.766 168 S HN 0.469 nan 8.310 nan 0.000 0.517 169 Q N 0.185 120.043 119.800 0.097 0.000 2.425 169 Q HA 0.323 4.664 4.340 0.001 0.000 0.204 169 Q C -0.188 175.895 176.000 0.138 0.000 0.933 169 Q CA -0.086 55.770 55.803 0.087 0.000 0.939 169 Q CB -0.446 28.334 28.738 0.071 0.000 1.044 169 Q HN 0.684 nan 8.270 nan 0.000 0.513 170 F N 2.948 122.925 119.950 0.045 0.000 2.494 170 F HA 0.170 4.697 4.527 0.000 0.000 0.369 170 F C 0.489 176.366 175.800 0.129 0.000 1.098 170 F CA -0.134 57.918 58.000 0.085 0.000 1.154 170 F CB 0.302 39.371 39.000 0.115 0.000 1.103 170 F HN -0.102 nan 8.300 nan 0.000 0.549 171 T N 2.826 117.114 114.554 -0.443 0.000 2.716 171 T HA 0.290 4.640 4.350 0.001 0.000 0.286 171 T C 0.599 174.927 174.700 -0.620 0.000 1.052 171 T CA -0.697 61.215 62.100 -0.314 0.000 1.024 171 T CB 0.962 69.738 68.868 -0.153 0.000 1.349 171 T HN 0.525 nan 8.240 nan 0.000 0.525 172 L N 1.300 122.184 121.223 -0.565 0.000 2.042 172 L HA -0.008 4.332 4.340 0.001 0.000 0.210 172 L C 2.602 179.127 176.870 -0.575 0.000 1.076 172 L CA 2.286 56.540 54.840 -0.977 0.000 0.749 172 L CB -1.196 40.485 42.059 -0.631 0.000 0.893 172 L HN 0.811 nan 8.230 nan 0.000 0.432 173 S N -1.167 114.329 115.700 -0.340 0.000 2.370 173 S HA -0.182 4.289 4.470 0.001 0.000 0.226 173 S C 1.913 176.397 174.600 -0.193 0.000 1.033 173 S CA 1.512 59.584 58.200 -0.213 0.000 1.011 173 S CB -0.458 62.660 63.200 -0.137 0.000 0.852 173 S HN 0.378 nan 8.310 nan 0.000 0.457 174 V N 1.530 121.304 119.914 -0.232 0.000 2.379 174 V HA -0.070 4.051 4.120 0.001 0.000 0.245 174 V C 2.190 178.235 176.094 -0.080 0.000 1.044 174 V CA 1.228 63.461 62.300 -0.112 0.000 1.036 174 V CB -0.599 31.212 31.823 -0.020 0.000 0.664 174 V HN 0.360 nan 8.190 nan 0.000 0.453 175 L N 0.189 121.247 121.223 -0.275 0.000 2.042 175 L HA -0.149 4.192 4.340 0.001 0.000 0.210 175 L C 2.514 179.331 176.870 -0.088 0.000 1.076 175 L CA 2.147 56.911 54.840 -0.127 0.000 0.749 175 L CB -0.912 40.913 42.059 -0.390 0.000 0.893 175 L HN 0.259 nan 8.230 nan 0.000 0.432 176 S N -0.436 115.165 115.700 -0.166 0.000 2.365 176 S HA -0.248 4.222 4.470 0.001 0.000 0.225 176 S C 1.794 176.377 174.600 -0.029 0.000 1.039 176 S CA 1.725 59.875 58.200 -0.084 0.000 1.033 176 S CB -0.291 62.847 63.200 -0.104 0.000 0.887 176 S HN 0.588 nan 8.310 nan 0.000 0.447 177 E N 0.564 120.747 120.200 -0.028 0.000 2.051 177 E HA -0.132 4.218 4.350 0.001 0.000 0.192 177 E C 2.128 178.744 176.600 0.027 0.000 0.991 177 E CA 0.895 57.296 56.400 0.001 0.000 0.799 177 E CB -0.013 29.691 29.700 0.008 0.000 0.748 177 E HN 0.287 nan 8.360 nan 0.000 0.449 178 K N 0.330 120.761 120.400 0.052 0.000 2.211 178 K HA -0.075 4.245 4.320 0.001 0.000 0.203 178 K C 1.957 178.596 176.600 0.065 0.000 1.050 178 K CA 0.790 57.122 56.287 0.075 0.000 0.945 178 K CB 0.029 32.606 32.500 0.128 0.000 0.732 178 K HN 0.247 nan 8.250 nan 0.000 0.451 179 L N 0.371 121.628 121.223 0.057 0.000 2.585 179 L HA 0.056 4.397 4.340 0.001 0.000 0.226 179 L C 0.021 176.911 176.870 0.034 0.000 1.113 179 L CA -0.134 54.740 54.840 0.058 0.000 0.876 179 L CB -0.278 41.827 42.059 0.078 0.000 1.072 179 L HN 0.129 nan 8.230 nan 0.000 0.468 180 D N 1.320 121.732 120.400 0.021 0.000 2.723 180 D HA -0.201 4.439 4.640 0.001 0.000 0.236 180 D C -0.707 175.589 176.300 -0.007 0.000 1.138 180 D CA 0.826 54.828 54.000 0.004 0.000 0.676 180 D CB -0.963 39.837 40.800 -0.000 0.000 1.069 180 D HN 0.171 nan 8.370 nan 0.000 0.430 181 L N 0.362 121.589 121.223 0.007 0.000 2.436 181 L HA 0.375 4.716 4.340 0.001 0.000 0.268 181 L C 0.682 177.573 176.870 0.035 0.000 0.974 181 L CA -0.887 53.962 54.840 0.015 0.000 0.826 181 L CB 1.971 44.074 42.059 0.073 0.000 1.291 181 L HN 0.127 nan 8.230 nan 0.000 0.406 182 S N 0.746 116.469 115.700 0.038 0.000 2.576 182 S HA 0.069 4.539 4.470 0.001 0.000 0.272 182 S C 1.110 175.734 174.600 0.039 0.000 1.352 182 S CA -0.263 57.955 58.200 0.030 0.000 1.021 182 S CB 1.320 64.540 63.200 0.033 0.000 0.887 182 S HN 0.619 nan 8.310 nan 0.000 0.542 183 S N 2.435 118.126 115.700 -0.014 0.000 2.383 183 S HA -0.053 4.418 4.470 0.001 0.000 0.229 183 S C 2.118 176.708 174.600 -0.016 0.000 1.030 183 S CA 1.398 59.569 58.200 -0.048 0.000 1.002 183 S CB -1.200 61.955 63.200 -0.076 0.000 0.829 183 S HN 0.957 nan 8.310 nan 0.000 0.467 184 G N -0.196 108.614 108.800 0.017 0.000 2.421 184 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 184 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 184 G C 1.258 176.187 174.900 0.049 0.000 1.171 184 G CA 0.976 46.093 45.100 0.028 0.000 0.775 184 G HN 0.559 nan 8.290 nan 0.000 0.543 185 Y N 0.608 120.902 120.300 -0.009 0.000 2.133 185 Y HA -0.034 4.516 4.550 0.001 0.000 0.287 185 Y C 2.533 178.443 175.900 0.017 0.000 1.134 185 Y CA 1.551 59.654 58.100 0.005 0.000 1.133 185 Y CB -0.374 38.089 38.460 0.004 0.000 0.987 185 Y HN 0.130 nan 8.280 nan 0.000 0.502 186 L N -0.136 121.136 121.223 0.081 0.000 2.042 186 L HA -0.191 4.149 4.340 0.001 0.000 0.210 186 L C 2.683 179.531 176.870 -0.038 0.000 1.076 186 L CA 2.209 57.064 54.840 0.026 0.000 0.749 186 L CB -1.488 40.580 42.059 0.014 0.000 0.893 186 L HN 0.402 nan 8.230 nan 0.000 0.432 187 S N -0.481 115.182 115.700 -0.060 0.000 2.369 187 S HA -0.161 4.310 4.470 0.001 0.000 0.225 187 S C 1.322 175.920 174.600 -0.004 0.000 1.043 187 S CA 1.222 59.401 58.200 -0.034 0.000 1.074 187 S CB -0.386 62.790 63.200 -0.040 0.000 0.962 187 S HN 0.304 nan 8.310 nan 0.000 0.433 191 K N 1.613 122.197 120.400 0.307 0.000 2.147 191 K HA -0.203 4.117 4.320 0.001 0.000 0.205 191 K C 1.972 178.605 176.600 0.055 0.000 1.049 191 K CA 1.783 58.192 56.287 0.203 0.000 0.936 191 K CB -0.123 32.476 32.500 0.164 0.000 0.722 191 K HN 0.333 nan 8.250 nan 0.000 0.446 192 K N 0.516 120.921 120.400 0.009 0.000 2.063 192 K HA -0.156 4.164 4.320 0.001 0.000 0.208 192 K C 1.638 178.184 176.600 -0.091 0.000 1.048 192 K CA 1.643 57.907 56.287 -0.037 0.000 0.928 192 K CB 0.006 32.477 32.500 -0.047 0.000 0.713 192 K HN 0.200 nan 8.250 nan 0.000 0.442 193 N N -0.874 117.740 118.700 -0.143 0.000 2.333 193 N HA -0.042 4.699 4.740 0.001 0.000 0.178 193 N C 1.327 176.521 175.510 -0.527 0.000 1.018 193 N CA 0.985 53.841 53.050 -0.323 0.000 0.882 193 N CB 0.141 38.406 38.487 -0.370 0.000 0.984 193 N HN 0.166 nan 8.380 nan 0.000 0.434 194 F N -0.454 119.231 119.950 -0.440 0.000 2.694 194 F HA 0.281 4.808 4.527 0.000 0.000 0.292 194 F C 1.884 177.605 175.800 -0.132 0.000 1.121 194 F CA 0.379 58.138 58.000 -0.401 0.000 1.352 194 F CB 0.438 38.926 39.000 -0.854 0.000 1.107 194 F HN 0.037 nan 8.300 nan 0.000 0.597 195 G N 1.532 110.376 108.800 0.074 0.000 2.253 195 G HA2 -0.306 3.655 3.960 0.001 0.000 0.251 195 G HA3 -0.306 3.655 3.960 0.001 0.000 0.251 195 G C 0.346 175.335 174.900 0.147 0.000 0.998 195 G CA 0.455 45.608 45.100 0.088 0.000 0.621 195 G HN 0.426 nan 8.290 nan 0.000 0.524 196 I N -2.593 118.123 120.570 0.242 0.000 3.042 196 I HA 0.765 4.935 4.170 0.001 0.000 0.310 196 I C -2.736 173.598 176.117 0.361 0.000 1.117 196 I CA -3.296 58.156 61.300 0.252 0.000 1.003 196 I CB 1.858 40.001 38.000 0.239 0.000 1.228 196 I HN -0.160 nan 8.210 nan 0.000 0.443 197 P HA 0.053 nan 4.420 nan 0.000 0.269 197 P C 0.272 177.618 177.300 0.078 0.000 1.215 197 P CA -0.071 63.141 63.100 0.187 0.000 0.780 197 P CB 0.350 32.106 31.700 0.093 0.000 0.898 198 F N 2.522 122.174 119.950 -0.497 0.000 2.120 198 F HA -0.307 4.221 4.527 0.001 0.000 0.300 198 F C 1.881 177.464 175.800 -0.362 0.000 1.095 198 F CA 1.855 59.224 58.000 -1.052 0.000 1.249 198 F CB -0.487 37.775 39.000 -1.231 0.000 0.995 198 F HN 0.264 nan 8.300 nan 0.000 0.480 199 Q N 0.510 120.155 119.800 -0.258 0.000 2.124 199 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 199 Q C 1.869 177.744 176.000 -0.208 0.000 0.977 199 Q CA 1.971 57.621 55.803 -0.255 0.000 0.850 199 Q CB -0.435 28.284 28.738 -0.032 0.000 0.901 199 Q HN 0.449 nan 8.270 nan 0.000 0.429 200 D N -1.108 119.241 120.400 -0.086 0.000 2.149 200 D HA -0.135 4.506 4.640 0.001 0.000 0.201 200 D C 1.508 177.801 176.300 -0.010 0.000 0.972 200 D CA 0.728 54.723 54.000 -0.010 0.000 0.835 200 D CB -0.195 40.642 40.800 0.061 0.000 0.966 200 D HN 0.287 nan 8.370 nan 0.000 0.476 201 Y N 1.088 121.300 120.300 -0.146 0.000 2.242 201 Y HA -0.163 4.387 4.550 0.001 0.000 0.291 201 Y C 2.098 177.870 175.900 -0.214 0.000 1.137 201 Y CA 0.937 58.972 58.100 -0.108 0.000 1.181 201 Y CB -0.147 38.299 38.460 -0.025 0.000 0.989 201 Y HN -0.091 nan 8.280 nan 0.000 0.527 202 L N -0.264 120.780 121.223 -0.299 0.000 2.056 202 L HA -0.119 4.222 4.340 0.001 0.000 0.207 202 L C 2.204 178.974 176.870 -0.167 0.000 1.078 202 L CA 1.556 56.216 54.840 -0.301 0.000 0.749 202 L CB -1.153 40.585 42.059 -0.535 0.000 0.901 202 L HN 0.397 nan 8.230 nan 0.000 0.433 203 L N -0.417 120.715 121.223 -0.152 0.000 2.046 203 L HA -0.234 4.107 4.340 0.001 0.000 0.208 203 L C 2.546 179.309 176.870 -0.179 0.000 1.077 203 L CA 2.032 56.824 54.840 -0.080 0.000 0.747 203 L CB -1.020 41.010 42.059 -0.048 0.000 0.896 203 L HN 0.541 nan 8.230 nan 0.000 0.432 204 Q N -0.191 119.485 119.800 -0.206 0.000 2.084 204 Q HA -0.295 4.046 4.340 0.001 0.000 0.202 204 Q C 2.356 178.206 176.000 -0.250 0.000 0.978 204 Q CA 2.138 57.793 55.803 -0.247 0.000 0.844 204 Q CB -0.126 28.543 28.738 -0.114 0.000 0.898 204 Q HN 0.613 nan 8.270 nan 0.000 0.426 205 K N 0.039 120.264 120.400 -0.293 0.000 2.097 205 K HA -0.090 4.230 4.320 0.001 0.000 0.206 205 K C 0.846 177.403 176.600 -0.071 0.000 1.049 205 K CA 0.497 56.599 56.287 -0.308 0.000 0.933 205 K CB 0.160 32.344 32.500 -0.527 0.000 0.717 205 K HN 0.075 nan 8.250 nan 0.000 0.442 209 K N 2.311 122.813 120.400 0.171 0.000 2.057 209 K HA 0.065 4.386 4.320 0.001 0.000 0.206 209 K C 1.891 178.583 176.600 0.153 0.000 1.050 209 K CA 1.782 58.176 56.287 0.179 0.000 0.935 209 K CB -0.278 32.392 32.500 0.283 0.000 0.715 209 K HN 0.172 nan 8.250 nan 0.000 0.439 210 A N 0.914 123.866 122.820 0.218 0.000 1.898 210 A HA -0.179 4.141 4.320 0.001 0.000 0.216 210 A C 2.138 179.855 177.584 0.221 0.000 1.181 210 A CA 1.898 54.069 52.037 0.224 0.000 0.620 210 A CB -0.576 18.705 19.000 0.468 0.000 0.819 210 A HN 0.409 nan 8.150 nan 0.000 0.442 211 K N -0.617 119.999 120.400 0.360 0.000 2.026 211 K HA -0.170 4.151 4.320 0.001 0.000 0.208 211 K C 1.948 178.594 176.600 0.077 0.000 1.048 211 K CA 1.642 58.064 56.287 0.225 0.000 0.929 211 K CB -0.337 32.181 32.500 0.030 0.000 0.713 211 K HN 0.325 nan 8.250 nan 0.000 0.439 212 L N 1.807 123.076 121.223 0.076 0.000 1.989 212 L HA -0.180 4.161 4.340 0.001 0.000 0.211 212 L C 2.005 178.883 176.870 0.012 0.000 1.071 212 L CA 1.664 56.527 54.840 0.039 0.000 0.749 212 L CB -0.576 41.513 42.059 0.051 0.000 0.890 212 L HN 0.257 nan 8.230 nan 0.000 0.431 213 L N -1.261 119.965 121.223 0.005 0.000 2.046 213 L HA -0.243 4.097 4.340 0.001 0.000 0.208 213 L C 2.623 179.459 176.870 -0.057 0.000 1.077 213 L CA 1.138 55.956 54.840 -0.036 0.000 0.747 213 L CB -0.651 41.368 42.059 -0.066 0.000 0.896 213 L HN 0.370 nan 8.230 nan 0.000 0.432 214 L N -0.083 121.103 121.223 -0.061 0.000 2.079 214 L HA -0.226 4.115 4.340 0.001 0.000 0.210 214 L C 2.247 179.083 176.870 -0.055 0.000 1.081 214 L CA 1.637 56.425 54.840 -0.087 0.000 0.752 214 L CB -0.053 41.934 42.059 -0.121 0.000 0.896 214 L HN 0.346 nan 8.230 nan 0.000 0.433 215 L N -1.287 119.916 121.223 -0.033 0.000 2.529 215 L HA -0.018 4.322 4.340 0.001 0.000 0.223 215 L C 1.764 178.620 176.870 -0.024 0.000 1.113 215 L CA 0.968 55.793 54.840 -0.025 0.000 0.861 215 L CB -0.096 41.952 42.059 -0.018 0.000 1.012 215 L HN 0.339 nan 8.230 nan 0.000 0.461 216 T N -5.248 109.290 114.554 -0.026 0.000 3.058 216 T HA 0.164 4.514 4.350 0.001 0.000 0.278 216 T C 0.525 175.207 174.700 -0.031 0.000 0.974 216 T CA 0.236 62.322 62.100 -0.023 0.000 0.893 216 T CB 0.167 69.026 68.868 -0.014 0.000 1.138 216 T HN 0.201 nan 8.240 nan 0.000 0.529 217 T N -1.328 113.200 114.554 -0.043 0.000 2.804 217 T HA 0.657 5.008 4.350 0.001 0.000 0.290 217 T C -0.424 174.241 174.700 -0.059 0.000 1.099 217 T CA -0.556 61.513 62.100 -0.051 0.000 1.011 217 T CB 2.129 70.958 68.868 -0.065 0.000 1.291 217 T HN -0.145 nan 8.240 nan 0.000 0.523 218 E N -0.188 119.974 120.200 -0.064 0.000 2.501 218 E HA 0.419 4.769 4.350 0.001 0.000 0.200 218 E C -0.012 176.533 176.600 -0.092 0.000 1.016 218 E CA -0.271 56.089 56.400 -0.066 0.000 0.921 218 E CB -0.277 29.393 29.700 -0.050 0.000 1.034 218 E HN 0.539 nan 8.360 nan 0.000 0.468 219 L N 2.026 123.178 121.223 -0.120 0.000 2.514 219 L HA 0.013 4.354 4.340 0.001 0.000 0.280 219 L C 0.786 177.536 176.870 -0.201 0.000 1.223 219 L CA 0.134 54.867 54.840 -0.178 0.000 0.864 219 L CB 0.209 42.146 42.059 -0.204 0.000 1.118 219 L HN -0.032 nan 8.230 nan 0.000 0.494 220 K N 2.284 122.520 120.400 -0.274 0.000 2.138 220 K HA 0.117 4.438 4.320 0.001 0.000 0.251 220 K C 0.622 177.049 176.600 -0.289 0.000 1.015 220 K CA -0.582 55.561 56.287 -0.241 0.000 0.917 220 K CB 0.226 32.589 32.500 -0.227 0.000 1.021 220 K HN 0.391 nan 8.250 nan 0.000 0.485 221 N N 0.935 119.551 118.700 -0.139 0.000 2.104 221 N HA -0.198 4.542 4.740 0.001 0.000 0.190 221 N C 1.815 177.218 175.510 -0.179 0.000 1.024 221 N CA 1.615 54.604 53.050 -0.101 0.000 0.853 221 N CB -0.587 37.935 38.487 0.058 0.000 1.008 221 N HN 0.680 nan 8.380 nan 0.000 0.424 222 Y N 0.541 120.782 120.300 -0.099 0.000 2.293 222 Y HA 0.076 4.627 4.550 0.000 0.000 0.291 222 Y C 1.821 177.631 175.900 -0.150 0.000 1.137 222 Y CA 0.942 58.981 58.100 -0.101 0.000 1.202 222 Y CB -0.692 37.742 38.460 -0.042 0.000 0.990 222 Y HN 0.042 nan 8.280 nan 0.000 0.537 223 E N 0.960 120.654 120.200 -0.842 0.000 2.072 223 E HA -0.093 4.257 4.350 0.001 0.000 0.190 223 E C 2.157 178.515 176.600 -0.403 0.000 0.982 223 E CA 1.470 57.509 56.400 -0.601 0.000 0.803 223 E CB -0.194 29.126 29.700 -0.633 0.000 0.755 223 E HN 0.559 nan 8.360 nan 0.000 0.453 224 I N 1.404 121.702 120.570 -0.454 0.000 2.226 224 I HA -0.290 3.881 4.170 0.001 0.000 0.245 224 I C 2.613 178.301 176.117 -0.714 0.000 1.100 224 I CA 0.942 61.940 61.300 -0.505 0.000 1.374 224 I CB -0.417 37.277 38.000 -0.510 0.000 1.057 224 I HN 0.081 nan 8.210 nan 0.000 0.413 225 A N 1.530 123.788 122.820 -0.937 0.000 1.873 225 A HA -0.295 4.026 4.320 0.001 0.000 0.218 225 A C 2.283 179.698 177.584 -0.281 0.000 1.193 225 A CA 2.390 53.928 52.037 -0.832 0.000 0.629 225 A CB -0.910 17.834 19.000 -0.426 0.000 0.826 225 A HN 0.676 nan 8.150 nan 0.000 0.447 226 E N -0.506 119.590 120.200 -0.174 0.000 2.150 226 E HA -0.235 4.116 4.350 0.001 0.000 0.193 226 E C 1.776 178.323 176.600 -0.089 0.000 0.985 226 E CA 1.255 57.619 56.400 -0.060 0.000 0.814 226 E CB -0.432 29.258 29.700 -0.016 0.000 0.752 226 E HN 0.784 nan 8.360 nan 0.000 0.466 227 Q N 0.840 120.544 119.800 -0.159 0.000 2.435 227 Q HA -0.004 4.337 4.340 0.001 0.000 0.207 227 Q C 1.800 177.706 176.000 -0.157 0.000 0.956 227 Q CA 1.129 56.841 55.803 -0.153 0.000 0.917 227 Q CB 0.717 29.357 28.738 -0.163 0.000 0.997 227 Q HN 0.403 nan 8.270 nan 0.000 0.497 228 V N -4.580 115.263 119.914 -0.119 0.000 3.214 228 V HA 0.529 4.649 4.120 0.001 0.000 0.330 228 V C 0.785 176.969 176.094 0.150 0.000 1.403 228 V CA 0.263 62.553 62.300 -0.017 0.000 1.143 228 V CB 0.059 31.917 31.823 0.058 0.000 1.098 228 V HN 0.255 nan 8.190 nan 0.000 0.463 229 G N 0.271 109.133 108.800 0.104 0.000 2.149 229 G HA2 -0.269 3.692 3.960 0.001 0.000 0.235 229 G HA3 -0.269 3.692 3.960 0.001 0.000 0.235 229 G C -0.308 174.728 174.900 0.227 0.000 1.018 229 G CA 0.255 45.438 45.100 0.139 0.000 0.728 229 G HN 0.555 nan 8.290 nan 0.000 0.508 230 F N -0.089 119.893 119.950 0.053 0.000 2.377 230 F HA 0.460 4.987 4.527 0.001 0.000 0.328 230 F C 1.668 177.530 175.800 0.103 0.000 1.094 230 F CA -0.593 57.484 58.000 0.128 0.000 1.093 230 F CB 0.996 40.115 39.000 0.198 0.000 1.214 230 F HN 0.084 nan 8.300 nan 0.000 0.518 231 E N 0.239 120.580 120.200 0.235 0.000 2.230 231 E HA -0.061 4.289 4.350 0.001 0.000 0.192 231 E C -0.492 176.215 176.600 0.179 0.000 0.987 231 E CA 0.684 57.175 56.400 0.151 0.000 0.841 231 E CB 0.120 29.865 29.700 0.076 0.000 0.783 231 E HN 0.555 nan 8.360 nan 0.000 0.481 232 D N -1.116 119.450 120.400 0.277 0.000 2.655 232 D HA -0.011 4.630 4.640 0.001 0.000 0.229 232 D C 0.497 176.984 176.300 0.312 0.000 1.229 232 D CA -0.488 53.655 54.000 0.238 0.000 0.807 232 D CB 1.799 42.711 40.800 0.186 0.000 1.514 232 D HN -0.155 nan 8.370 nan 0.000 0.444 233 V N 2.432 122.487 119.914 0.234 0.000 2.515 233 V HA -0.229 3.891 4.120 0.001 0.000 0.250 233 V C 1.616 177.882 176.094 0.287 0.000 1.058 233 V CA 2.059 64.510 62.300 0.252 0.000 1.064 233 V CB -0.848 31.097 31.823 0.202 0.000 0.675 233 V HN 0.559 nan 8.190 nan 0.000 0.461 234 N N -0.945 117.898 118.700 0.238 0.000 2.084 234 N HA -0.209 4.531 4.740 0.001 0.000 0.190 234 N C 1.868 177.540 175.510 0.270 0.000 1.030 234 N CA 1.814 54.991 53.050 0.210 0.000 0.849 234 N CB -0.393 38.196 38.487 0.169 0.000 1.012 234 N HN 0.626 nan 8.380 nan 0.000 0.423 235 Y N 0.791 121.215 120.300 0.207 0.000 2.200 235 Y HA -0.141 4.409 4.550 0.001 0.000 0.290 235 Y C 2.048 178.125 175.900 0.295 0.000 1.137 235 Y CA 0.897 59.145 58.100 0.246 0.000 1.163 235 Y CB -0.632 37.996 38.460 0.280 0.000 0.988 235 Y HN 0.070 nan 8.280 nan 0.000 0.518 236 F N 0.118 120.170 119.950 0.170 0.000 2.091 236 F HA -0.272 4.255 4.527 0.001 0.000 0.299 236 F C 2.130 177.801 175.800 -0.215 0.000 1.103 236 F CA 1.869 59.674 58.000 -0.325 0.000 1.228 236 F CB -0.799 37.959 39.000 -0.403 0.000 0.984 236 F HN 0.064 nan 8.300 nan 0.000 0.477 237 I N 0.209 120.655 120.570 -0.206 0.000 2.179 237 I HA -0.342 3.829 4.170 0.001 0.000 0.242 237 I C 2.686 178.688 176.117 -0.192 0.000 1.088 237 I CA 2.023 63.177 61.300 -0.244 0.000 1.357 237 I CB -0.606 37.396 38.000 0.003 0.000 1.051 237 I HN 0.446 nan 8.210 nan 0.000 0.409 238 T N -1.200 113.291 114.554 -0.106 0.000 2.821 238 T HA -0.166 4.184 4.350 0.001 0.000 0.267 238 T C 1.933 176.549 174.700 -0.141 0.000 1.046 238 T CA 0.932 62.989 62.100 -0.072 0.000 1.139 238 T CB -0.179 68.698 68.868 0.014 0.000 0.871 238 T HN 0.204 nan 8.240 nan 0.000 0.454 239 K N -0.186 120.049 120.400 -0.274 0.000 2.057 239 K HA 0.012 4.333 4.320 0.001 0.000 0.206 239 K C 1.978 178.474 176.600 -0.174 0.000 1.050 239 K CA 1.250 57.393 56.287 -0.239 0.000 0.935 239 K CB -0.521 31.824 32.500 -0.258 0.000 0.715 239 K HN 0.453 nan 8.250 nan 0.000 0.439 240 F N 2.768 122.440 119.950 -0.463 0.000 2.102 240 F HA -0.212 4.315 4.527 0.000 0.000 0.298 240 F C 2.160 177.917 175.800 -0.070 0.000 1.105 240 F CA 1.601 59.395 58.000 -0.343 0.000 1.239 240 F CB 0.074 38.638 39.000 -0.726 0.000 0.991 240 F HN -0.125 nan 8.300 nan 0.000 0.474 241 K N 0.348 120.797 120.400 0.082 0.000 2.057 241 K HA -0.225 4.095 4.320 0.001 0.000 0.207 241 K C 2.150 178.737 176.600 -0.021 0.000 1.049 241 K CA 1.526 57.853 56.287 0.067 0.000 0.931 241 K CB -0.426 32.108 32.500 0.057 0.000 0.714 241 K HN 0.308 nan 8.250 nan 0.000 0.440 242 K N 0.227 120.597 120.400 -0.049 0.000 2.001 242 K HA -0.187 4.133 4.320 0.001 0.000 0.208 242 K C 2.221 178.746 176.600 -0.125 0.000 1.048 242 K CA 1.235 57.483 56.287 -0.067 0.000 0.932 242 K CB -0.284 32.186 32.500 -0.050 0.000 0.715 242 K HN 0.024 nan 8.250 nan 0.000 0.437 243 Y N -0.203 119.910 120.300 -0.311 0.000 2.151 243 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 243 Y C 1.223 176.743 175.900 -0.633 0.000 1.166 243 Y CA 1.843 59.644 58.100 -0.498 0.000 1.163 243 Y CB 0.039 38.097 38.460 -0.670 0.000 0.974 243 Y HN 0.157 nan 8.280 nan 0.000 0.511 244 Y N 0.192 120.346 120.300 -0.243 0.000 2.458 244 Y HA 0.212 4.762 4.550 0.001 0.000 0.256 244 Y C 0.570 176.362 175.900 -0.180 0.000 1.159 244 Y CA -0.021 57.920 58.100 -0.264 0.000 1.261 244 Y CB -0.157 38.074 38.460 -0.383 0.000 1.119 244 Y HN 0.130 nan 8.280 nan 0.000 0.524 245 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 245 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 245 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 245 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 245 Q HN 0.000 nan 8.270 nan 0.000 0.481