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 2h5i_1_B DATA FIRST_RESID 185 DATA SEQUENCE HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK QYADKLEFMH DATA SEQUENCE ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY FYHH 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 185 H HA 0.000 nan 4.556 nan 0.000 0.296 185 H C 0.000 175.331 175.328 0.006 0.000 0.993 185 H CA 0.000 56.051 56.048 0.004 0.000 1.023 185 H CB 0.000 29.764 29.762 0.004 0.000 1.292 186 K N 1.839 122.096 120.400 -0.238 0.000 2.350 186 K HA 0.607 4.926 4.320 -0.000 0.000 0.241 186 K C -0.752 175.804 176.600 -0.072 0.000 0.994 186 K CA -0.895 55.253 56.287 -0.231 0.000 0.839 186 K CB 3.246 35.559 32.500 -0.311 0.000 1.244 186 K HN 0.259 nan 8.250 nan 0.000 0.443 187 I N -1.813 118.726 120.570 -0.052 0.000 2.846 187 I HA 0.552 4.722 4.170 -0.000 0.000 0.307 187 I C -2.516 173.600 176.117 -0.002 0.000 1.053 187 I CA -2.649 58.644 61.300 -0.013 0.000 1.050 187 I CB 1.262 39.260 38.000 -0.003 0.000 1.239 187 I HN 0.311 nan 8.210 nan 0.000 0.439 188 P HA 0.099 nan 4.420 nan 0.000 0.269 188 P C 0.909 178.241 177.300 0.052 0.000 1.209 188 P CA -0.586 62.532 63.100 0.031 0.000 0.776 188 P CB 1.031 32.755 31.700 0.041 0.000 0.876 189 V N -0.608 119.338 119.914 0.054 0.000 2.970 189 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 189 V C 1.175 177.364 176.094 0.159 0.000 1.100 189 V CA 1.381 63.734 62.300 0.088 0.000 1.122 189 V CB -0.864 30.998 31.823 0.065 0.000 0.721 189 V HN 0.400 nan 8.190 nan 0.000 0.483 190 E N 1.260 121.531 120.200 0.119 0.000 2.479 190 E HA 0.370 4.720 4.350 -0.000 0.000 0.193 190 E C 1.160 177.919 176.600 0.265 0.000 1.049 190 E CA 0.627 57.101 56.400 0.124 0.000 0.870 190 E CB 0.416 30.125 29.700 0.016 0.000 0.944 190 E HN 0.772 nan 8.360 nan 0.000 0.492 191 A N 1.586 124.537 122.820 0.217 0.000 2.366 191 A HA 0.122 4.442 4.320 -0.000 0.000 0.249 191 A C 0.309 178.001 177.584 0.180 0.000 1.084 191 A CA -0.035 52.105 52.037 0.172 0.000 0.794 191 A CB 0.224 19.275 19.000 0.085 0.000 1.034 191 A HN 0.219 nan 8.150 nan 0.000 0.491 192 D N -1.488 118.964 120.400 0.087 0.000 3.017 192 D HA -0.150 4.490 4.640 -0.000 0.000 0.220 192 D C -0.786 175.429 176.300 -0.141 0.000 1.141 192 D CA 1.311 55.288 54.000 -0.039 0.000 0.848 192 D CB -1.740 38.997 40.800 -0.106 0.000 1.102 192 D HN 0.421 nan 8.370 nan 0.000 0.427 193 F N 0.141 120.031 119.950 -0.100 0.000 2.422 193 F HA 0.598 5.125 4.527 -0.000 0.000 0.333 193 F C 0.626 176.253 175.800 -0.287 0.000 1.095 193 F CA -0.922 56.933 58.000 -0.243 0.000 1.038 193 F CB 1.559 40.366 39.000 -0.321 0.000 1.156 193 F HN -0.125 nan 8.300 nan 0.000 0.483 194 L N 3.813 124.916 121.223 -0.200 0.000 2.381 194 L HA 0.532 4.872 4.340 -0.000 0.000 0.274 194 L C -1.807 174.884 176.870 -0.298 0.000 0.988 194 L CA -0.483 54.268 54.840 -0.148 0.000 0.824 194 L CB 1.092 43.163 42.059 0.021 0.000 1.263 194 L HN 0.484 nan 8.230 nan 0.000 0.410 195 Y N 4.250 124.580 120.300 0.050 0.000 2.356 195 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 195 Y C 0.354 176.173 175.900 -0.135 0.000 0.958 195 Y CA -0.767 57.259 58.100 -0.124 0.000 1.196 195 Y CB 1.758 40.073 38.460 -0.241 0.000 1.137 195 Y HN 0.636 nan 8.280 nan 0.000 0.485 196 A N 4.557 127.387 122.820 0.017 0.000 2.444 196 A HA 0.527 4.847 4.320 -0.000 0.000 0.332 196 A C -1.310 176.290 177.584 0.026 0.000 1.430 196 A CA -0.501 51.608 52.037 0.119 0.000 0.975 196 A CB -0.557 18.611 19.000 0.280 0.000 1.147 196 A HN 0.709 nan 8.150 nan 0.000 0.524 197 Y N 1.223 121.510 120.300 -0.022 0.000 2.299 197 Y HA 0.233 4.782 4.550 -0.000 0.000 0.326 197 Y C 1.838 177.364 175.900 -0.624 0.000 1.164 197 Y CA 0.510 58.501 58.100 -0.182 0.000 1.234 197 Y CB 1.508 39.902 38.460 -0.109 0.000 1.219 197 Y HN 0.761 nan 8.280 nan 0.000 0.497 198 S N -0.547 114.796 115.700 -0.594 0.000 2.481 198 S HA 0.012 4.481 4.470 -0.000 0.000 0.231 198 S C 0.666 175.004 174.600 -0.437 0.000 0.996 198 S CA 0.818 58.383 58.200 -1.058 0.000 0.942 198 S CB -0.022 62.918 63.200 -0.434 0.000 0.768 198 S HN 0.678 nan 8.310 nan 0.000 0.520 199 T N 0.180 114.613 114.554 -0.202 0.000 2.843 199 T HA 0.654 5.004 4.350 -0.000 0.000 0.302 199 T C -0.942 173.699 174.700 -0.098 0.000 1.232 199 T CA -0.228 61.811 62.100 -0.102 0.000 1.009 199 T CB 1.461 70.313 68.868 -0.027 0.000 1.254 199 T HN 0.450 nan 8.240 nan 0.000 0.504 200 A N 2.681 125.433 122.820 -0.114 0.000 2.366 200 A HA 0.647 4.967 4.320 -0.000 0.000 0.249 200 A C -2.424 175.153 177.584 -0.010 0.000 1.084 200 A CA -1.035 50.937 52.037 -0.107 0.000 0.794 200 A CB -0.619 18.247 19.000 -0.222 0.000 1.034 200 A HN 0.623 nan 8.150 nan 0.000 0.491 201 P HA 0.288 nan 4.420 nan 0.000 0.264 201 P C 0.928 178.253 177.300 0.041 0.000 1.193 201 P CA 1.717 64.770 63.100 -0.078 0.000 0.763 201 P CB 0.637 32.266 31.700 -0.118 0.000 0.810 202 G N 1.015 109.782 108.800 -0.055 0.000 2.195 202 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 202 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 202 G C -0.280 174.465 174.900 -0.259 0.000 0.984 202 G CA -0.338 44.665 45.100 -0.162 0.000 0.633 202 G HN 0.445 nan 8.290 nan 0.000 0.525 203 Y N -0.301 119.907 120.300 -0.154 0.000 2.419 203 Y HA 0.690 5.240 4.550 -0.000 0.000 0.328 203 Y C 0.894 176.709 175.900 -0.142 0.000 1.162 203 Y CA -1.302 56.719 58.100 -0.132 0.000 1.174 203 Y CB 0.654 39.090 38.460 -0.041 0.000 1.228 203 Y HN 0.143 nan 8.280 nan 0.000 0.473 204 Y N 0.372 120.678 120.300 0.010 0.000 2.459 204 Y HA 0.168 4.717 4.550 -0.000 0.000 0.349 204 Y C 0.753 176.564 175.900 -0.149 0.000 1.266 204 Y CA 0.322 58.340 58.100 -0.137 0.000 1.483 204 Y CB 0.548 38.837 38.460 -0.285 0.000 1.362 204 Y HN 0.408 nan 8.280 nan 0.000 0.628 205 S N 0.919 116.577 115.700 -0.071 0.000 2.503 205 S HA 0.526 4.996 4.470 -0.000 0.000 0.301 205 S C -1.542 172.836 174.600 -0.370 0.000 1.087 205 S CA -0.711 57.407 58.200 -0.137 0.000 1.042 205 S CB 0.360 63.520 63.200 -0.066 0.000 1.043 205 S HN 0.502 nan 8.310 nan 0.000 0.489 206 W N 3.019 124.031 121.300 -0.480 0.000 2.496 206 W HA 0.648 5.308 4.660 -0.000 0.000 0.327 206 W C 0.454 176.524 176.519 -0.747 0.000 1.086 206 W CA -0.704 56.153 57.345 -0.814 0.000 1.222 206 W CB 1.021 29.403 29.460 -1.796 0.000 1.304 206 W HN 0.577 nan 8.180 nan 0.000 0.547 207 R N 3.221 123.593 120.500 -0.214 0.000 2.575 207 R HA 0.279 4.618 4.340 -0.000 0.000 0.293 207 R C -0.988 175.372 176.300 0.100 0.000 0.983 207 R CA -0.655 55.413 56.100 -0.054 0.000 0.887 207 R CB 1.191 31.471 30.300 -0.034 0.000 1.184 207 R HN 0.571 nan 8.270 nan 0.000 0.445 208 N N 1.853 120.686 118.700 0.222 0.000 2.438 208 N HA 0.012 4.752 4.740 -0.000 0.000 0.282 208 N C 0.404 176.010 175.510 0.159 0.000 1.037 208 N CA -0.047 53.155 53.050 0.254 0.000 0.942 208 N CB 1.720 40.424 38.487 0.360 0.000 1.136 208 N HN 0.780 nan 8.380 nan 0.000 0.481 209 S N 3.095 118.869 115.700 0.123 0.000 2.474 209 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 209 S C 1.497 176.145 174.600 0.080 0.000 0.997 209 S CA 0.734 58.984 58.200 0.083 0.000 0.949 209 S CB 0.102 63.339 63.200 0.062 0.000 0.766 209 S HN 0.744 nan 8.310 nan 0.000 0.517 210 K N 0.871 121.327 120.400 0.093 0.000 2.244 210 K HA 0.060 4.379 4.320 -0.000 0.000 0.200 210 K C 0.549 177.201 176.600 0.087 0.000 1.052 210 K CA 1.011 57.345 56.287 0.078 0.000 0.980 210 K CB 0.212 32.754 32.500 0.069 0.000 0.838 210 K HN 0.210 nan 8.250 nan 0.000 0.481 211 D N 0.035 120.507 120.400 0.121 0.000 2.417 211 D HA 0.164 4.804 4.640 -0.000 0.000 0.207 211 D C 0.707 177.094 176.300 0.145 0.000 1.075 211 D CA 0.832 54.911 54.000 0.132 0.000 0.851 211 D CB 1.179 42.080 40.800 0.167 0.000 0.976 211 D HN 0.428 nan 8.370 nan 0.000 0.505 212 G N 1.202 110.090 108.800 0.147 0.000 2.566 212 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.599 212 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.599 212 G C -0.122 174.887 174.900 0.181 0.000 1.292 212 G CA -0.317 44.864 45.100 0.135 0.000 0.922 212 G HN 0.320 nan 8.290 nan 0.000 0.514 213 S N -0.445 115.341 115.700 0.143 0.000 2.580 213 S HA 0.411 4.880 4.470 -0.000 0.000 0.274 213 S C 1.206 175.935 174.600 0.215 0.000 1.329 213 S CA 0.615 58.903 58.200 0.147 0.000 1.036 213 S CB 0.830 64.098 63.200 0.113 0.000 0.919 213 S HN 0.885 nan 8.310 nan 0.000 0.515 214 W N 1.483 122.721 121.300 -0.103 0.000 2.335 214 W HA -0.076 4.584 4.660 -0.000 0.000 0.311 214 W C 2.029 178.379 176.519 -0.281 0.000 1.213 214 W CA 0.273 57.301 57.345 -0.528 0.000 1.274 214 W CB -1.546 27.452 29.460 -0.769 0.000 1.148 214 W HN 0.889 nan 8.180 nan 0.000 0.498 215 F N 0.783 120.755 119.950 0.036 0.000 2.113 215 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 215 F C 2.093 177.931 175.800 0.063 0.000 1.103 215 F CA 1.371 59.399 58.000 0.046 0.000 1.248 215 F CB -0.763 38.276 39.000 0.064 0.000 0.999 215 F HN -0.330 nan 8.300 nan 0.000 0.475 216 I N 0.475 121.023 120.570 -0.036 0.000 2.252 216 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 216 I C 2.346 178.416 176.117 -0.077 0.000 1.102 216 I CA 1.217 62.425 61.300 -0.153 0.000 1.385 216 I CB -1.628 36.362 38.000 -0.016 0.000 1.064 216 I HN 0.326 nan 8.210 nan 0.000 0.414 217 Q N 0.503 120.319 119.800 0.026 0.000 2.077 217 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 217 Q C 2.464 178.505 176.000 0.068 0.000 0.989 217 Q CA 2.410 58.259 55.803 0.077 0.000 0.853 217 Q CB -0.053 28.792 28.738 0.178 0.000 0.907 217 Q HN 0.435 nan 8.270 nan 0.000 0.418 218 S N 0.647 116.389 115.700 0.070 0.000 2.383 218 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 218 S C 1.783 176.388 174.600 0.008 0.000 1.026 218 S CA 0.783 59.038 58.200 0.091 0.000 0.981 218 S CB -0.236 63.052 63.200 0.147 0.000 0.818 218 S HN 0.262 nan 8.310 nan 0.000 0.472 219 L N 1.596 122.737 121.223 -0.137 0.000 2.017 219 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 219 L C 2.222 179.058 176.870 -0.057 0.000 1.073 219 L CA 1.760 56.501 54.840 -0.165 0.000 0.745 219 L CB -0.981 40.818 42.059 -0.434 0.000 0.894 219 L HN 0.319 nan 8.230 nan 0.000 0.432 220 C N -0.392 118.869 119.300 -0.064 0.000 2.446 220 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 220 C C 3.009 177.994 174.990 -0.008 0.000 1.275 220 C CA 0.510 59.507 59.018 -0.036 0.000 1.727 220 C CB -1.638 26.082 27.740 -0.034 0.000 2.010 220 C HN 0.732 nan 8.230 nan 0.000 0.486 221 A N 0.320 123.149 122.820 0.014 0.000 1.908 221 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 221 A C 2.170 179.775 177.584 0.035 0.000 1.181 221 A CA 1.811 53.861 52.037 0.021 0.000 0.627 221 A CB -0.439 18.587 19.000 0.043 0.000 0.818 221 A HN 0.493 nan 8.150 nan 0.000 0.445 222 M N -0.665 118.989 119.600 0.090 0.000 2.254 222 M HA 0.055 4.534 4.480 -0.000 0.000 0.265 222 M C 2.116 178.531 176.300 0.191 0.000 1.066 222 M CA 0.980 56.397 55.300 0.194 0.000 1.123 222 M CB -1.272 31.473 32.600 0.241 0.000 1.388 222 M HN 0.381 nan 8.290 nan 0.000 0.425 223 L N -0.201 121.091 121.223 0.115 0.000 2.046 223 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 223 L C 2.519 179.400 176.870 0.018 0.000 1.077 223 L CA 1.283 56.167 54.840 0.074 0.000 0.747 223 L CB -0.573 41.469 42.059 -0.029 0.000 0.896 223 L HN 0.272 nan 8.230 nan 0.000 0.432 224 K N -0.389 120.000 120.400 -0.019 0.000 2.063 224 K HA -0.261 4.058 4.320 -0.000 0.000 0.208 224 K C 2.193 178.741 176.600 -0.086 0.000 1.048 224 K CA 1.622 57.879 56.287 -0.050 0.000 0.928 224 K CB -0.068 32.400 32.500 -0.053 0.000 0.713 224 K HN 0.278 nan 8.250 nan 0.000 0.442 225 Q N -0.949 118.758 119.800 -0.155 0.000 2.245 225 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 225 Q C 0.560 176.299 176.000 -0.435 0.000 0.955 225 Q CA 1.238 56.810 55.803 -0.385 0.000 0.870 225 Q CB 0.356 28.712 28.738 -0.637 0.000 0.945 225 Q HN 0.358 nan 8.270 nan 0.000 0.461 226 Y N -2.073 118.272 120.300 0.076 0.000 2.563 226 Y HA 0.430 4.980 4.550 -0.001 0.000 0.250 226 Y C 1.553 177.554 175.900 0.167 0.000 1.126 226 Y CA 0.008 58.176 58.100 0.114 0.000 1.231 226 Y CB 0.286 38.827 38.460 0.135 0.000 1.288 226 Y HN 0.158 nan 8.280 nan 0.000 0.537 227 A N 0.435 123.414 122.820 0.264 0.000 2.070 227 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 227 A C 1.436 179.236 177.584 0.360 0.000 1.159 227 A CA 1.995 54.228 52.037 0.327 0.000 0.656 227 A CB -0.499 18.594 19.000 0.154 0.000 0.800 227 A HN 0.429 nan 8.150 nan 0.000 0.453 228 D N -1.430 119.077 120.400 0.177 0.000 2.325 228 D HA 0.078 4.718 4.640 -0.000 0.000 0.225 228 D C 1.064 177.264 176.300 -0.167 0.000 1.096 228 D CA 0.431 54.423 54.000 -0.012 0.000 0.844 228 D CB 0.125 40.870 40.800 -0.091 0.000 0.925 228 D HN 0.484 nan 8.370 nan 0.000 0.513 229 K N -0.651 119.833 120.400 0.139 0.000 2.493 229 K HA 0.293 4.613 4.320 -0.000 0.000 0.201 229 K C 0.330 177.132 176.600 0.338 0.000 1.355 229 K CA 0.043 56.432 56.287 0.171 0.000 0.953 229 K CB 1.393 34.041 32.500 0.247 0.000 1.316 229 K HN 0.020 nan 8.250 nan 0.000 0.522 230 L N 1.472 122.948 121.223 0.421 0.000 2.341 230 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 230 L C -0.025 177.045 176.870 0.334 0.000 1.009 230 L CA -0.942 54.114 54.840 0.360 0.000 0.819 230 L CB 2.059 44.256 42.059 0.230 0.000 1.323 230 L HN 0.069 nan 8.230 nan 0.000 0.425 231 E N 0.698 120.963 120.200 0.108 0.000 2.404 231 E HA -0.061 4.289 4.350 -0.000 0.000 0.261 231 E C 0.306 176.831 176.600 -0.126 0.000 1.074 231 E CA 0.025 56.187 56.400 -0.397 0.000 0.917 231 E CB 0.824 30.113 29.700 -0.685 0.000 0.965 231 E HN 0.439 nan 8.360 nan 0.000 0.433 232 F N 3.854 123.604 119.950 -0.333 0.000 2.171 232 F HA -0.211 4.316 4.527 -0.001 0.000 0.300 232 F C 1.913 177.674 175.800 -0.065 0.000 1.090 232 F CA 1.285 59.211 58.000 -0.123 0.000 1.293 232 F CB -0.051 38.828 39.000 -0.201 0.000 1.013 232 F HN 0.451 nan 8.300 nan 0.000 0.486 233 M N -0.750 118.735 119.600 -0.192 0.000 2.213 233 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 233 M C 2.195 178.497 176.300 0.002 0.000 1.062 233 M CA 1.556 56.744 55.300 -0.187 0.000 1.105 233 M CB -1.798 30.718 32.600 -0.139 0.000 1.385 233 M HN 0.344 nan 8.290 nan 0.000 0.417 234 H N -0.733 118.292 119.070 -0.074 0.000 2.428 234 H HA 0.053 4.609 4.556 -0.001 0.000 0.296 234 H C 2.181 177.478 175.328 -0.053 0.000 1.062 234 H CA 0.660 56.674 56.048 -0.056 0.000 1.350 234 H CB 0.264 30.003 29.762 -0.039 0.000 1.403 234 H HN 0.279 nan 8.280 nan 0.000 0.533 235 I N 0.851 121.497 120.570 0.127 0.000 2.179 235 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 235 I C 2.040 178.196 176.117 0.066 0.000 1.088 235 I CA 1.141 62.525 61.300 0.139 0.000 1.357 235 I CB -0.148 38.050 38.000 0.330 0.000 1.051 235 I HN 0.241 nan 8.210 nan 0.000 0.409 236 L N -0.045 121.141 121.223 -0.062 0.000 2.201 236 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 236 L C 2.548 179.426 176.870 0.013 0.000 1.105 236 L CA 1.154 55.952 54.840 -0.071 0.000 0.775 236 L CB -0.831 41.079 42.059 -0.248 0.000 0.913 236 L HN 0.273 nan 8.230 nan 0.000 0.440 237 T N -0.648 113.913 114.554 0.011 0.000 2.746 237 T HA -0.167 4.182 4.350 -0.000 0.000 0.267 237 T C 2.037 176.751 174.700 0.022 0.000 1.039 237 T CA 1.170 63.281 62.100 0.018 0.000 1.142 237 T CB -0.118 68.751 68.868 0.002 0.000 0.866 237 T HN 0.297 nan 8.240 nan 0.000 0.444 238 R N 0.357 120.867 120.500 0.017 0.000 2.115 238 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 238 R C 2.472 178.827 176.300 0.092 0.000 1.111 238 R CA 0.712 56.832 56.100 0.033 0.000 0.976 238 R CB -0.541 29.756 30.300 -0.006 0.000 0.870 238 R HN 0.242 nan 8.270 nan 0.000 0.445 239 V N 1.747 121.727 119.914 0.111 0.000 2.295 239 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 239 V C 1.681 177.876 176.094 0.169 0.000 1.049 239 V CA 1.856 64.244 62.300 0.147 0.000 1.024 239 V CB -0.581 31.332 31.823 0.150 0.000 0.648 239 V HN 0.325 nan 8.190 nan 0.000 0.447 240 N N 0.242 119.027 118.700 0.140 0.000 2.061 240 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 240 N C 1.968 177.541 175.510 0.104 0.000 1.030 240 N CA 1.799 54.921 53.050 0.120 0.000 0.856 240 N CB -0.477 38.054 38.487 0.074 0.000 1.023 240 N HN 0.444 nan 8.380 nan 0.000 0.424 241 R N 1.063 121.612 120.500 0.081 0.000 2.096 241 R HA -0.045 4.294 4.340 -0.000 0.000 0.235 241 R C 2.058 178.414 176.300 0.093 0.000 1.127 241 R CA 1.356 57.496 56.100 0.067 0.000 0.968 241 R CB -0.025 30.300 30.300 0.041 0.000 0.861 241 R HN 0.161 nan 8.270 nan 0.000 0.440 242 K N -0.155 120.320 120.400 0.126 0.000 2.057 242 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 242 K C 1.816 178.573 176.600 0.261 0.000 1.050 242 K CA 1.507 57.894 56.287 0.165 0.000 0.935 242 K CB 0.109 32.721 32.500 0.186 0.000 0.715 242 K HN 0.066 nan 8.250 nan 0.000 0.439 243 V N 1.104 121.175 119.914 0.261 0.000 2.358 243 V HA -0.200 3.919 4.120 -0.000 0.000 0.246 243 V C 2.370 178.610 176.094 0.245 0.000 1.047 243 V CA 1.947 64.414 62.300 0.278 0.000 1.035 243 V CB -0.561 31.392 31.823 0.216 0.000 0.658 243 V HN 0.459 nan 8.190 nan 0.000 0.452 244 A N 0.605 123.521 122.820 0.160 0.000 1.968 244 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 244 A C 2.412 180.035 177.584 0.066 0.000 1.169 244 A CA 2.224 54.324 52.037 0.105 0.000 0.638 244 A CB -0.609 18.432 19.000 0.068 0.000 0.812 244 A HN 0.633 nan 8.150 nan 0.000 0.446 245 T N -3.376 111.213 114.554 0.058 0.000 3.039 245 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 245 T C 1.387 176.050 174.700 -0.062 0.000 1.052 245 T CA 0.902 63.001 62.100 -0.001 0.000 1.125 245 T CB -0.079 68.786 68.868 -0.005 0.000 0.908 245 T HN 0.513 nan 8.240 nan 0.000 0.473 246 E N -0.069 120.080 120.200 -0.086 0.000 2.452 246 E HA 0.265 4.615 4.350 -0.000 0.000 0.197 246 E C -0.738 175.478 176.600 -0.639 0.000 1.022 246 E CA 0.015 56.213 56.400 -0.337 0.000 0.890 246 E CB 0.259 29.712 29.700 -0.411 0.000 0.918 246 E HN 0.500 nan 8.360 nan 0.000 0.496 247 F N 0.785 120.480 119.950 -0.426 0.000 2.508 247 F HA 0.422 4.948 4.527 -0.001 0.000 0.325 247 F C 0.057 175.433 175.800 -0.707 0.000 1.090 247 F CA -0.885 56.624 58.000 -0.817 0.000 0.945 247 F CB 1.990 40.036 39.000 -1.589 0.000 1.156 247 F HN -0.262 nan 8.300 nan 0.000 0.463 248 E N 1.053 120.965 120.200 -0.479 0.000 2.335 248 E HA 0.364 4.714 4.350 -0.000 0.000 0.280 248 E C -1.296 175.226 176.600 -0.130 0.000 0.918 248 E CA -0.686 55.570 56.400 -0.240 0.000 0.765 248 E CB 1.778 31.382 29.700 -0.160 0.000 1.218 248 E HN 0.654 nan 8.360 nan 0.000 0.425 249 S N 2.996 118.622 115.700 -0.123 0.000 2.585 249 S HA 0.384 4.854 4.470 -0.000 0.000 0.273 249 S C -0.370 174.211 174.600 -0.032 0.000 1.339 249 S CA -0.586 57.492 58.200 -0.204 0.000 1.028 249 S CB 0.541 63.175 63.200 -0.943 0.000 0.906 249 S HN 0.437 nan 8.310 nan 0.000 0.528 250 F N 1.601 121.543 119.950 -0.014 0.000 2.477 250 F HA 0.634 5.160 4.527 -0.000 0.000 0.335 250 F C -0.194 175.686 175.800 0.133 0.000 1.130 250 F CA -0.186 57.900 58.000 0.144 0.000 0.948 250 F CB 1.740 40.785 39.000 0.074 0.000 1.154 250 F HN 0.780 nan 8.300 nan 0.000 0.439 251 S N 4.674 120.179 115.700 -0.326 0.000 2.546 251 S HA 0.431 4.901 4.470 -0.000 0.000 0.274 251 S C 0.102 174.399 174.600 -0.506 0.000 1.121 251 S CA -0.560 57.433 58.200 -0.344 0.000 0.887 251 S CB 0.733 63.971 63.200 0.063 0.000 1.094 251 S HN 0.517 nan 8.310 nan 0.000 0.474 252 F N 1.378 121.194 119.950 -0.223 0.000 2.604 252 F HA 0.218 4.744 4.527 -0.000 0.000 0.298 252 F C 1.257 176.995 175.800 -0.103 0.000 1.131 252 F CA 0.021 57.907 58.000 -0.189 0.000 1.457 252 F CB -0.185 38.769 39.000 -0.076 0.000 1.095 252 F HN 0.474 nan 8.300 nan 0.000 0.574 253 D N 0.141 120.606 120.400 0.109 0.000 2.313 253 D HA 0.375 5.015 4.640 -0.000 0.000 0.239 253 D C 1.171 177.577 176.300 0.176 0.000 1.142 253 D CA 0.099 54.191 54.000 0.153 0.000 0.847 253 D CB 1.611 42.527 40.800 0.194 0.000 1.082 253 D HN 0.068 nan 8.370 nan 0.000 0.480 254 A N 3.229 126.125 122.820 0.127 0.000 1.978 254 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 254 A C 2.030 179.702 177.584 0.147 0.000 1.170 254 A CA 1.704 53.815 52.037 0.122 0.000 0.636 254 A CB -0.542 18.505 19.000 0.077 0.000 0.810 254 A HN 0.653 nan 8.150 nan 0.000 0.448 255 T N -1.094 113.546 114.554 0.145 0.000 2.833 255 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 255 T C 0.977 175.635 174.700 -0.069 0.000 1.054 255 T CA 1.501 63.613 62.100 0.021 0.000 1.135 255 T CB -0.348 68.520 68.868 -0.001 0.000 0.869 255 T HN 0.479 nan 8.240 nan 0.000 0.466 256 F N -0.584 119.457 119.950 0.153 0.000 2.678 256 F HA 0.313 4.839 4.527 -0.000 0.000 0.305 256 F C 0.789 176.735 175.800 0.244 0.000 1.090 256 F CA -0.769 57.375 58.000 0.240 0.000 1.272 256 F CB 0.044 39.174 39.000 0.218 0.000 1.060 256 F HN 0.122 nan 8.300 nan 0.000 0.576 257 H N 0.519 119.689 119.070 0.168 0.000 2.525 257 H HA 0.543 5.098 4.556 -0.000 0.000 0.339 257 H C 0.722 176.067 175.328 0.029 0.000 1.109 257 H CA -0.329 55.740 56.048 0.035 0.000 1.352 257 H CB 1.116 30.853 29.762 -0.041 0.000 1.461 257 H HN 0.168 nan 8.280 nan 0.000 0.533 258 A N 3.030 125.425 122.820 -0.708 0.000 2.930 258 A HA -0.173 4.147 4.320 -0.000 0.000 0.273 258 A C -0.118 177.355 177.584 -0.185 0.000 1.435 258 A CA 0.765 52.493 52.037 -0.514 0.000 0.780 258 A CB -2.065 16.643 19.000 -0.488 0.000 1.034 258 A HN 0.522 nan 8.150 nan 0.000 0.562 259 K N 0.093 120.412 120.400 -0.134 0.000 2.106 259 K HA 0.736 5.056 4.320 -0.000 0.000 0.246 259 K C 0.326 176.943 176.600 0.028 0.000 0.987 259 K CA -0.368 55.927 56.287 0.012 0.000 0.904 259 K CB 0.917 33.533 32.500 0.194 0.000 1.071 259 K HN 0.389 nan 8.250 nan 0.000 0.453 260 K N 1.012 121.500 120.400 0.146 0.000 2.378 260 K HA 0.408 4.728 4.320 -0.000 0.000 0.244 260 K C -0.787 175.987 176.600 0.290 0.000 1.039 260 K CA -0.784 55.619 56.287 0.193 0.000 0.863 260 K CB 2.050 34.610 32.500 0.101 0.000 1.326 260 K HN 0.555 nan 8.250 nan 0.000 0.460 261 Q N 0.820 120.805 119.800 0.308 0.000 2.340 261 Q HA 0.535 4.875 4.340 -0.000 0.000 0.276 261 Q C -1.813 174.272 176.000 0.142 0.000 1.048 261 Q CA -0.778 55.180 55.803 0.259 0.000 0.832 261 Q CB 2.123 31.114 28.738 0.421 0.000 1.373 261 Q HN 0.511 nan 8.270 nan 0.000 0.409 262 I N 4.490 125.074 120.570 0.024 0.000 2.466 262 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 262 I C -2.699 173.401 176.117 -0.028 0.000 1.026 262 I CA -2.267 59.037 61.300 0.007 0.000 1.078 262 I CB 2.004 39.982 38.000 -0.037 0.000 1.249 262 I HN 0.522 nan 8.210 nan 0.000 0.429 263 P HA 0.251 nan 4.420 nan 0.000 0.275 263 P C -1.417 175.852 177.300 -0.051 0.000 1.266 263 P CA -0.498 62.542 63.100 -0.099 0.000 0.793 263 P CB 0.569 32.224 31.700 -0.074 0.000 1.074 264 C N 1.950 121.226 119.300 -0.040 0.000 2.442 264 C HA 0.550 5.010 4.460 -0.000 0.000 0.335 264 C C -0.623 174.436 174.990 0.116 0.000 1.134 264 C CA -0.589 58.445 59.018 0.026 0.000 1.344 264 C CB -1.455 26.278 27.740 -0.010 0.000 1.956 264 C HN 0.392 nan 8.230 nan 0.000 0.438 265 I N 6.163 126.788 120.570 0.092 0.000 2.325 265 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 265 I C -0.191 176.007 176.117 0.136 0.000 1.019 265 I CA -0.045 61.316 61.300 0.101 0.000 1.302 265 I CB 1.317 39.338 38.000 0.035 0.000 1.401 265 I HN 0.334 nan 8.210 nan 0.000 0.485 266 V N 5.453 125.492 119.914 0.208 0.000 2.326 266 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 266 V C -0.041 176.188 176.094 0.225 0.000 1.015 266 V CA -0.363 62.081 62.300 0.241 0.000 0.823 266 V CB 1.369 33.413 31.823 0.368 0.000 1.009 266 V HN 0.765 nan 8.190 nan 0.000 0.436 267 S N 4.990 120.775 115.700 0.141 0.000 2.449 267 S HA 0.658 5.127 4.470 -0.000 0.000 0.310 267 S C 0.093 174.759 174.600 0.110 0.000 1.096 267 S CA -0.602 57.660 58.200 0.103 0.000 1.095 267 S CB 1.138 64.364 63.200 0.045 0.000 1.007 267 S HN 0.616 nan 8.310 nan 0.000 0.474 268 M N 5.021 124.695 119.600 0.125 0.000 2.576 268 M HA 0.411 4.891 4.480 -0.000 0.000 0.322 268 M C -0.439 175.909 176.300 0.080 0.000 1.184 268 M CA 0.146 55.517 55.300 0.119 0.000 0.967 268 M CB 0.127 32.837 32.600 0.183 0.000 1.372 268 M HN 0.492 nan 8.290 nan 0.000 0.509 269 L N -0.047 121.202 121.223 0.042 0.000 2.452 269 L HA 0.243 4.583 4.340 -0.000 0.000 0.267 269 L C 1.334 178.205 176.870 0.002 0.000 1.188 269 L CA 0.008 54.852 54.840 0.006 0.000 0.821 269 L CB 0.600 42.648 42.059 -0.018 0.000 1.102 269 L HN 0.388 nan 8.230 nan 0.000 0.470 270 T N -2.600 111.947 114.554 -0.011 0.000 3.040 270 T HA 0.288 4.638 4.350 -0.000 0.000 0.266 270 T C 0.320 175.009 174.700 -0.019 0.000 1.005 270 T CA -0.277 61.818 62.100 -0.008 0.000 0.906 270 T CB 0.230 69.097 68.868 -0.002 0.000 1.082 270 T HN 0.518 nan 8.240 nan 0.000 0.531 271 K N 0.756 121.134 120.400 -0.037 0.000 2.509 271 K HA 0.459 4.779 4.320 -0.000 0.000 0.266 271 K C -1.093 175.460 176.600 -0.078 0.000 0.987 271 K CA -0.900 55.361 56.287 -0.044 0.000 0.868 271 K CB 2.188 34.662 32.500 -0.043 0.000 1.421 271 K HN 0.128 nan 8.250 nan 0.000 0.444 272 E N 1.219 121.369 120.200 -0.083 0.000 2.392 272 E HA 0.089 4.439 4.350 -0.000 0.000 0.264 272 E C -0.805 175.643 176.600 -0.254 0.000 1.024 272 E CA 0.009 56.299 56.400 -0.183 0.000 0.903 272 E CB 0.702 30.334 29.700 -0.114 0.000 0.963 272 E HN 0.194 nan 8.360 nan 0.000 0.432 273 L N 4.453 125.420 121.223 -0.427 0.000 2.319 273 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 273 L C -1.551 174.884 176.870 -0.726 0.000 1.005 273 L CA -0.662 53.901 54.840 -0.461 0.000 0.828 273 L CB 0.399 42.234 42.059 -0.374 0.000 1.227 273 L HN 0.587 nan 8.230 nan 0.000 0.415 274 Y N 3.551 123.575 120.300 -0.460 0.000 2.393 274 Y HA 0.287 4.837 4.550 -0.000 0.000 0.341 274 Y C 0.296 175.867 175.900 -0.548 0.000 0.988 274 Y CA -0.528 57.261 58.100 -0.517 0.000 1.078 274 Y CB 1.523 39.532 38.460 -0.752 0.000 1.203 274 Y HN 0.443 nan 8.280 nan 0.000 0.453 275 F N 0.469 120.409 119.950 -0.017 0.000 2.710 275 F HA 0.004 4.531 4.527 -0.001 0.000 0.298 275 F C 0.417 176.266 175.800 0.081 0.000 1.137 275 F CA -0.280 57.722 58.000 0.004 0.000 1.444 275 F CB -0.367 38.644 39.000 0.018 0.000 1.111 275 F HN 0.456 nan 8.300 nan 0.000 0.580 276 Y N -0.832 119.586 120.300 0.197 0.000 2.519 276 Y HA 0.597 5.147 4.550 -0.000 0.000 0.324 276 Y C 0.282 176.211 175.900 0.050 0.000 1.214 276 Y CA -1.716 56.438 58.100 0.090 0.000 1.260 276 Y CB 0.374 38.855 38.460 0.034 0.000 1.311 276 Y HN 0.028 nan 8.280 nan 0.000 0.505 277 H N -2.213 116.908 119.070 0.086 0.000 2.943 277 H HA 0.476 5.032 4.556 -0.000 0.000 0.323 277 H C -1.039 174.294 175.328 0.009 0.000 1.296 277 H CA -0.916 55.069 56.048 -0.105 0.000 1.155 277 H CB 0.976 30.682 29.762 -0.094 0.000 1.882 277 H HN 0.735 nan 8.280 nan 0.000 0.553 278 H N 0.000 119.176 119.070 0.176 0.000 2.539 278 H HA 0.000 4.556 4.556 0.000 0.000 0.296 278 H CA 0.000 56.107 56.048 0.098 0.000 1.023 278 H CB 0.000 29.814 29.762 0.086 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496