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 1d9c_1_B DATA FIRST_RESID 203 DATA SEQUENCE QFFREIENLK EYFNASSPDV AKGGPLFSEI LKNWKDESDK KIIQSQIVSF DATA SEQUENCE YFKLFENLKD NQVIQRSMDI IKQDMFQKFL NGSSEKLEDF KKLIQIPVDD DATA SEQUENCE LQIQRKAINE LIKVMNDLS 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 176.071 176.000 0.118 0.000 1.003 203 Q CA 0.000 55.872 55.803 0.115 0.000 1.022 203 Q CB 0.000 28.796 28.738 0.096 0.000 1.108 204 F N 0.507 120.501 119.950 0.074 0.000 2.234 204 F HA 0.010 4.538 4.527 0.000 0.000 0.299 204 F C 1.706 177.553 175.800 0.079 0.000 1.087 204 F CA 0.920 58.955 58.000 0.059 0.000 1.340 204 F CB -0.458 38.577 39.000 0.058 0.000 1.031 204 F HN 0.086 nan 8.300 nan 0.000 0.500 205 F N 2.170 121.498 119.950 -1.035 0.000 2.102 205 F HA -0.103 4.424 4.527 0.000 0.000 0.298 205 F C 2.700 178.313 175.800 -0.310 0.000 1.105 205 F CA 2.107 59.641 58.000 -0.777 0.000 1.239 205 F CB -0.593 38.035 39.000 -0.619 0.000 0.991 205 F HN 0.013 nan 8.300 nan 0.000 0.474 206 R N 0.780 121.137 120.500 -0.239 0.000 2.152 206 R HA -0.128 4.212 4.340 0.000 0.000 0.232 206 R C 1.886 178.056 176.300 -0.216 0.000 1.117 206 R CA 1.630 57.598 56.100 -0.221 0.000 0.981 206 R CB -0.636 29.652 30.300 -0.019 0.000 0.870 206 R HN 0.261 nan 8.270 nan 0.000 0.451 207 E N 0.198 120.305 120.200 -0.155 0.000 2.158 207 E HA -0.063 4.287 4.350 0.000 0.000 0.191 207 E C 1.993 178.533 176.600 -0.100 0.000 0.982 207 E CA 1.027 57.371 56.400 -0.093 0.000 0.823 207 E CB -0.127 29.560 29.700 -0.021 0.000 0.766 207 E HN 0.443 nan 8.360 nan 0.000 0.468 208 I N 1.321 121.798 120.570 -0.156 0.000 2.252 208 I HA -0.212 3.958 4.170 0.000 0.000 0.245 208 I C 2.138 178.174 176.117 -0.135 0.000 1.102 208 I CA 0.934 62.175 61.300 -0.099 0.000 1.385 208 I CB -0.127 37.804 38.000 -0.114 0.000 1.064 208 I HN -0.024 nan 8.210 nan 0.000 0.414 209 E N 0.841 120.858 120.200 -0.306 0.000 2.153 209 E HA -0.176 4.174 4.350 0.000 0.000 0.194 209 E C 1.826 178.365 176.600 -0.101 0.000 0.988 209 E CA 0.947 57.202 56.400 -0.243 0.000 0.811 209 E CB -0.439 29.035 29.700 -0.376 0.000 0.746 209 E HN 0.484 nan 8.360 nan 0.000 0.466 210 N N 0.745 119.389 118.700 -0.092 0.000 2.084 210 N HA -0.091 4.649 4.740 0.000 0.000 0.190 210 N C 2.099 177.624 175.510 0.025 0.000 1.030 210 N CA 0.686 53.712 53.050 -0.041 0.000 0.849 210 N CB -0.405 38.043 38.487 -0.065 0.000 1.012 210 N HN 0.166 nan 8.380 nan 0.000 0.423 211 L N 1.054 122.313 121.223 0.060 0.000 2.046 211 L HA -0.117 4.223 4.340 0.000 0.000 0.208 211 L C 2.181 179.243 176.870 0.320 0.000 1.077 211 L CA 1.146 56.115 54.840 0.215 0.000 0.747 211 L CB -0.245 41.972 42.059 0.262 0.000 0.896 211 L HN 0.133 nan 8.230 nan 0.000 0.432 212 K N -0.289 120.225 120.400 0.190 0.000 2.097 212 K HA -0.240 4.081 4.320 0.000 0.000 0.206 212 K C 2.029 178.717 176.600 0.147 0.000 1.049 212 K CA 1.482 57.874 56.287 0.175 0.000 0.933 212 K CB -0.022 32.524 32.500 0.077 0.000 0.717 212 K HN 0.153 nan 8.250 nan 0.000 0.442 213 E N 0.480 120.738 120.200 0.097 0.000 2.047 213 E HA -0.210 4.140 4.350 0.000 0.000 0.191 213 E C 1.822 178.467 176.600 0.075 0.000 0.987 213 E CA 1.204 57.643 56.400 0.065 0.000 0.799 213 E CB -0.358 29.363 29.700 0.036 0.000 0.752 213 E HN 0.293 nan 8.360 nan 0.000 0.449 214 Y N -0.246 120.006 120.300 -0.080 0.000 2.128 214 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 214 Y C 1.535 177.267 175.900 -0.279 0.000 1.154 214 Y CA 1.918 59.882 58.100 -0.227 0.000 1.149 214 Y CB -0.369 37.862 38.460 -0.382 0.000 0.976 214 Y HN 0.103 nan 8.280 nan 0.000 0.505 215 F N 0.562 120.567 119.950 0.090 0.000 2.811 215 F HA 0.068 4.595 4.527 0.000 0.000 0.301 215 F C 1.021 176.807 175.800 -0.024 0.000 1.151 215 F CA 0.838 58.839 58.000 0.001 0.000 1.412 215 F CB -0.846 38.219 39.000 0.109 0.000 1.113 215 F HN 0.090 nan 8.300 nan 0.000 0.579 216 N N 0.343 119.107 118.700 0.107 0.000 2.714 216 N HA -0.248 4.492 4.740 0.000 0.000 0.253 216 N C 0.852 176.419 175.510 0.094 0.000 1.024 216 N CA 0.521 53.608 53.050 0.062 0.000 0.726 216 N CB -0.983 37.510 38.487 0.009 0.000 0.908 216 N HN 0.324 nan 8.380 nan 0.000 0.542 217 A N -0.131 122.764 122.820 0.125 0.000 2.172 217 A HA -0.049 4.271 4.320 0.000 0.000 0.216 217 A C 2.012 179.635 177.584 0.066 0.000 1.154 217 A CA 1.507 53.608 52.037 0.107 0.000 0.701 217 A CB -0.486 18.590 19.000 0.127 0.000 0.789 217 A HN 0.988 nan 8.150 nan 0.000 0.465 218 S N -0.915 114.817 115.700 0.052 0.000 2.603 218 S HA 0.142 4.612 4.470 0.000 0.000 0.220 218 S C 0.842 175.459 174.600 0.029 0.000 0.967 218 S CA 0.408 58.630 58.200 0.037 0.000 0.920 218 S CB -0.500 62.718 63.200 0.031 0.000 0.773 218 S HN 0.342 nan 8.310 nan 0.000 0.529 219 S N 3.490 119.208 115.700 0.030 0.000 2.549 219 S HA 0.235 4.705 4.470 0.000 0.000 0.283 219 S C -1.026 173.584 174.600 0.016 0.000 1.320 219 S CA -1.329 56.884 58.200 0.021 0.000 1.058 219 S CB 0.799 64.012 63.200 0.022 0.000 0.882 219 S HN 0.267 nan 8.310 nan 0.000 0.498 220 P HA -0.075 nan 4.420 nan 0.000 0.225 220 P C 0.545 177.848 177.300 0.004 0.000 1.148 220 P CA 0.744 63.849 63.100 0.008 0.000 0.779 220 P CB 0.102 31.805 31.700 0.006 0.000 0.780 221 D N 0.113 120.516 120.400 0.005 0.000 2.123 221 D HA -0.107 4.533 4.640 0.000 0.000 0.196 221 D C 2.018 178.317 176.300 -0.003 0.000 0.992 221 D CA 0.918 54.919 54.000 0.001 0.000 0.833 221 D CB -0.769 40.034 40.800 0.005 0.000 0.954 221 D HN 0.010 nan 8.370 nan 0.000 0.455 222 V N 1.069 120.984 119.914 0.002 0.000 2.720 222 V HA -0.198 3.922 4.120 0.000 0.000 0.256 222 V C 2.368 178.453 176.094 -0.015 0.000 1.082 222 V CA 1.490 63.788 62.300 -0.005 0.000 1.101 222 V CB -0.722 31.106 31.823 0.009 0.000 0.693 222 V HN 0.178 nan 8.190 nan 0.000 0.479 223 A N -0.633 122.181 122.820 -0.009 0.000 2.014 223 A HA -0.065 4.255 4.320 0.000 0.000 0.218 223 A C 1.291 178.863 177.584 -0.020 0.000 1.163 223 A CA 0.483 52.513 52.037 -0.012 0.000 0.652 223 A CB -0.265 18.733 19.000 -0.004 0.000 0.808 223 A HN 0.536 nan 8.150 nan 0.000 0.449 224 K N -0.382 120.006 120.400 -0.019 0.000 2.472 224 K HA 0.290 4.610 4.320 0.000 0.000 0.280 224 K C 1.020 177.600 176.600 -0.034 0.000 1.028 224 K CA 0.640 56.914 56.287 -0.022 0.000 1.045 224 K CB -0.051 32.438 32.500 -0.019 0.000 0.902 224 K HN 0.633 nan 8.250 nan 0.000 0.478 225 G N 1.758 110.537 108.800 -0.034 0.000 2.175 225 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 225 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 225 G C 0.507 175.376 174.900 -0.053 0.000 0.982 225 G CA 0.048 45.122 45.100 -0.044 0.000 0.641 225 G HN 1.256 nan 8.290 nan 0.000 0.527 226 G N -0.762 108.010 108.800 -0.046 0.000 2.796 226 G HA2 0.245 4.205 3.960 0.000 0.000 0.571 226 G HA3 0.245 4.205 3.960 0.000 0.000 0.571 226 G C -1.441 173.417 174.900 -0.071 0.000 1.370 226 G CA 0.129 45.200 45.100 -0.048 0.000 0.856 226 G HN 1.040 nan 8.290 nan 0.000 0.538 227 P HA 0.510 nan 4.420 nan 0.000 0.274 227 P C 0.925 178.120 177.300 -0.175 0.000 1.246 227 P CA -0.688 62.357 63.100 -0.091 0.000 0.795 227 P CB 0.739 32.414 31.700 -0.040 0.000 1.006 228 L N 0.009 121.054 121.223 -0.296 0.000 2.265 228 L HA 0.206 4.546 4.340 0.000 0.000 0.195 228 L C 1.348 177.874 176.870 -0.573 0.000 1.083 228 L CA 1.759 56.240 54.840 -0.598 0.000 0.798 228 L CB -0.365 41.096 42.059 -0.997 0.000 0.989 228 L HN 0.290 nan 8.230 nan 0.000 0.472 229 F N -1.710 118.186 119.950 -0.091 0.000 2.711 229 F HA 0.184 4.711 4.527 0.000 0.000 0.296 229 F C 2.506 178.294 175.800 -0.021 0.000 1.096 229 F CA 0.517 58.474 58.000 -0.072 0.000 1.280 229 F CB -1.161 37.805 39.000 -0.058 0.000 1.060 229 F HN 0.038 nan 8.300 nan 0.000 0.608 230 S N 0.264 116.063 115.700 0.165 0.000 2.392 230 S HA -0.256 4.214 4.470 0.000 0.000 0.232 230 S C 1.861 176.521 174.600 0.100 0.000 1.041 230 S CA 1.794 60.067 58.200 0.122 0.000 1.026 230 S CB -0.452 62.801 63.200 0.089 0.000 0.845 230 S HN 0.253 nan 8.310 nan 0.000 0.465 231 E N 1.396 121.644 120.200 0.080 0.000 2.047 231 E HA 0.119 4.470 4.350 0.000 0.000 0.191 231 E C 1.951 178.626 176.600 0.125 0.000 0.987 231 E CA 1.038 57.488 56.400 0.082 0.000 0.799 231 E CB -0.542 29.191 29.700 0.055 0.000 0.752 231 E HN 0.657 nan 8.360 nan 0.000 0.449 232 I N 0.244 120.896 120.570 0.138 0.000 2.226 232 I HA -0.283 3.887 4.170 0.000 0.000 0.245 232 I C 2.143 178.388 176.117 0.213 0.000 1.100 232 I CA 0.845 62.259 61.300 0.191 0.000 1.374 232 I CB -0.239 37.826 38.000 0.109 0.000 1.057 232 I HN 0.115 nan 8.210 nan 0.000 0.413 233 L N 0.440 121.744 121.223 0.134 0.000 2.127 233 L HA -0.246 4.094 4.340 0.000 0.000 0.211 233 L C 2.539 179.504 176.870 0.160 0.000 1.089 233 L CA 1.512 56.421 54.840 0.115 0.000 0.757 233 L CB -0.520 41.592 42.059 0.088 0.000 0.899 233 L HN 0.242 nan 8.230 nan 0.000 0.434 234 K N -0.478 120.012 120.400 0.151 0.000 2.031 234 K HA -0.090 4.230 4.320 0.000 0.000 0.205 234 K C 1.875 178.564 176.600 0.148 0.000 1.049 234 K CA 1.068 57.431 56.287 0.127 0.000 0.939 234 K CB -0.221 32.334 32.500 0.093 0.000 0.717 234 K HN 0.191 nan 8.250 nan 0.000 0.438 235 N N 0.130 118.947 118.700 0.194 0.000 2.137 235 N HA -0.178 4.562 4.740 0.000 0.000 0.190 235 N C 0.842 176.416 175.510 0.106 0.000 1.017 235 N CA 1.196 54.336 53.050 0.150 0.000 0.859 235 N CB -0.120 38.510 38.487 0.237 0.000 1.002 235 N HN 0.313 nan 8.380 nan 0.000 0.428 236 W N 0.829 122.143 121.300 0.022 0.000 3.132 236 W HA 0.340 5.000 4.660 0.000 0.000 0.364 236 W C 1.486 178.018 176.519 0.021 0.000 1.129 236 W CA -0.698 56.660 57.345 0.021 0.000 1.815 236 W CB 0.019 29.492 29.460 0.022 0.000 1.099 236 W HN -0.060 nan 8.180 nan 0.000 0.605 237 K N 0.576 121.101 120.400 0.210 0.000 2.077 237 K HA -0.196 4.124 4.320 0.000 0.000 0.213 237 K C 0.480 177.145 176.600 0.108 0.000 1.051 237 K CA 1.822 58.190 56.287 0.135 0.000 0.929 237 K CB -0.177 32.379 32.500 0.093 0.000 0.715 237 K HN 0.141 nan 8.250 nan 0.000 0.451 238 D N 0.612 121.062 120.400 0.083 0.000 2.424 238 D HA 0.041 4.681 4.640 0.000 0.000 0.220 238 D C -0.250 176.080 176.300 0.050 0.000 1.150 238 D CA 0.169 54.203 54.000 0.056 0.000 0.831 238 D CB 0.444 41.263 40.800 0.031 0.000 0.981 238 D HN 0.111 nan 8.370 nan 0.000 0.500 239 E N 1.076 121.326 120.200 0.082 0.000 2.259 239 E HA 0.047 4.397 4.350 0.000 0.000 0.281 239 E C 1.299 177.963 176.600 0.107 0.000 1.037 239 E CA -0.031 56.408 56.400 0.064 0.000 0.854 239 E CB 1.665 31.403 29.700 0.064 0.000 1.051 239 E HN 0.049 nan 8.360 nan 0.000 0.409 240 S N 1.830 117.569 115.700 0.066 0.000 2.469 240 S HA -0.161 4.309 4.470 0.000 0.000 0.238 240 S C 0.747 175.409 174.600 0.103 0.000 0.998 240 S CA 1.058 59.300 58.200 0.069 0.000 0.957 240 S CB -0.029 63.195 63.200 0.039 0.000 0.764 240 S HN 0.471 nan 8.310 nan 0.000 0.514 241 D N 1.355 121.849 120.400 0.157 0.000 2.424 241 D HA 0.058 4.698 4.640 0.000 0.000 0.220 241 D C 1.295 177.807 176.300 0.353 0.000 1.150 241 D CA -0.215 53.916 54.000 0.219 0.000 0.831 241 D CB -0.262 40.666 40.800 0.213 0.000 0.981 241 D HN 0.645 nan 8.370 nan 0.000 0.500 242 K N 1.297 121.906 120.400 0.349 0.000 2.281 242 K HA -0.184 4.136 4.320 0.000 0.000 0.203 242 K C 1.442 178.105 176.600 0.104 0.000 1.046 242 K CA 0.731 57.211 56.287 0.322 0.000 0.938 242 K CB -0.200 32.459 32.500 0.265 0.000 0.737 242 K HN -0.010 nan 8.250 nan 0.000 0.458 243 K N 0.831 121.313 120.400 0.137 0.000 2.281 243 K HA -0.047 4.273 4.320 0.000 0.000 0.203 243 K C 1.975 178.643 176.600 0.115 0.000 1.046 243 K CA 1.188 57.574 56.287 0.165 0.000 0.938 243 K CB -0.197 32.370 32.500 0.111 0.000 0.737 243 K HN 0.236 nan 8.250 nan 0.000 0.458 244 I N 0.232 120.828 120.570 0.044 0.000 2.179 244 I HA -0.278 3.892 4.170 0.000 0.000 0.242 244 I C 2.116 178.115 176.117 -0.196 0.000 1.088 244 I CA 0.951 62.240 61.300 -0.018 0.000 1.357 244 I CB -0.071 37.963 38.000 0.057 0.000 1.051 244 I HN 0.098 nan 8.210 nan 0.000 0.409 245 I N 0.392 120.676 120.570 -0.476 0.000 2.406 245 I HA -0.213 3.957 4.170 0.000 0.000 0.249 245 I C 2.464 178.345 176.117 -0.393 0.000 1.122 245 I CA 1.477 62.395 61.300 -0.637 0.000 1.431 245 I CB -0.342 36.855 38.000 -1.338 0.000 1.087 245 I HN 0.191 nan 8.210 nan 0.000 0.424 246 Q N -0.999 118.629 119.800 -0.288 0.000 2.167 246 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 246 Q C 2.371 178.089 176.000 -0.469 0.000 0.970 246 Q CA 1.630 57.208 55.803 -0.375 0.000 0.855 246 Q CB -0.332 28.247 28.738 -0.264 0.000 0.911 246 Q HN 0.441 nan 8.270 nan 0.000 0.438 247 S N 0.383 116.043 115.700 -0.066 0.000 2.359 247 S HA -0.196 4.274 4.470 0.000 0.000 0.224 247 S C 1.947 176.568 174.600 0.034 0.000 1.035 247 S CA 1.172 59.483 58.200 0.184 0.000 1.018 247 S CB 0.017 63.407 63.200 0.317 0.000 0.876 247 S HN 0.302 nan 8.310 nan 0.000 0.448 248 Q N 0.472 120.223 119.800 -0.082 0.000 2.119 248 Q HA 0.022 4.363 4.340 0.000 0.000 0.201 248 Q C 2.249 178.154 176.000 -0.159 0.000 0.972 248 Q CA 1.163 56.904 55.803 -0.104 0.000 0.847 248 Q CB -0.488 28.176 28.738 -0.123 0.000 0.903 248 Q HN 0.632 nan 8.270 nan 0.000 0.433 249 I N -0.206 120.175 120.570 -0.315 0.000 2.233 249 I HA -0.207 3.963 4.170 0.000 0.000 0.243 249 I C 2.271 178.265 176.117 -0.204 0.000 1.093 249 I CA 0.658 61.654 61.300 -0.507 0.000 1.380 249 I CB -0.272 37.307 38.000 -0.701 0.000 1.067 249 I HN -0.053 nan 8.210 nan 0.000 0.413 250 V N 0.986 120.745 119.914 -0.258 0.000 2.343 250 V HA -0.260 3.860 4.120 0.000 0.000 0.247 250 V C 2.663 178.714 176.094 -0.071 0.000 1.051 250 V CA 2.239 64.420 62.300 -0.199 0.000 1.036 250 V CB -0.786 30.667 31.823 -0.617 0.000 0.654 250 V HN 0.598 nan 8.190 nan 0.000 0.451 251 S N 0.103 115.804 115.700 0.001 0.000 2.402 251 S HA -0.229 4.241 4.470 0.000 0.000 0.229 251 S C 1.940 176.528 174.600 -0.020 0.000 1.021 251 S CA 1.552 59.703 58.200 -0.082 0.000 0.974 251 S CB -0.797 62.244 63.200 -0.264 0.000 0.800 251 S HN 0.556 nan 8.310 nan 0.000 0.484 252 F N 1.847 121.716 119.950 -0.136 0.000 2.102 252 F HA -0.054 4.473 4.527 0.000 0.000 0.298 252 F C 2.067 177.728 175.800 -0.231 0.000 1.105 252 F CA 1.220 59.113 58.000 -0.178 0.000 1.239 252 F CB -0.673 38.203 39.000 -0.207 0.000 0.991 252 F HN 0.107 nan 8.300 nan 0.000 0.474 253 Y N -0.596 119.598 120.300 -0.177 0.000 2.181 253 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 253 Y C 2.312 177.902 175.900 -0.516 0.000 1.146 253 Y CA 1.871 59.664 58.100 -0.512 0.000 1.164 253 Y CB -1.048 37.212 38.460 -0.334 0.000 0.982 253 Y HN 0.060 nan 8.280 nan 0.000 0.515 254 F N 0.440 120.286 119.950 -0.173 0.000 2.126 254 F HA -0.222 4.305 4.527 0.000 0.000 0.299 254 F C 2.150 177.893 175.800 -0.095 0.000 1.096 254 F CA 1.347 59.331 58.000 -0.026 0.000 1.255 254 F CB -0.789 38.278 39.000 0.112 0.000 0.997 254 F HN -0.012 nan 8.300 nan 0.000 0.479 255 K N -0.470 119.928 120.400 -0.003 0.000 2.097 255 K HA -0.145 4.175 4.320 0.000 0.000 0.205 255 K C 2.007 178.496 176.600 -0.185 0.000 1.050 255 K CA 1.006 57.235 56.287 -0.096 0.000 0.938 255 K CB -0.591 31.828 32.500 -0.135 0.000 0.718 255 K HN 0.167 nan 8.250 nan 0.000 0.442 256 L N 0.664 121.640 121.223 -0.411 0.000 2.027 256 L HA -0.100 4.240 4.340 0.000 0.000 0.206 256 L C 1.852 178.706 176.870 -0.025 0.000 1.074 256 L CA 1.728 56.334 54.840 -0.390 0.000 0.745 256 L CB -0.602 41.007 42.059 -0.750 0.000 0.898 256 L HN -0.016 nan 8.230 nan 0.000 0.433 257 F N 0.217 120.145 119.950 -0.037 0.000 2.269 257 F HA -0.120 4.407 4.527 0.000 0.000 0.301 257 F C 2.574 178.361 175.800 -0.022 0.000 1.082 257 F CA 1.244 59.241 58.000 -0.006 0.000 1.360 257 F CB -1.007 37.982 39.000 -0.018 0.000 1.041 257 F HN 0.285 nan 8.300 nan 0.000 0.512 258 E N 0.264 120.547 120.200 0.139 0.000 2.112 258 E HA -0.129 4.222 4.350 0.000 0.000 0.190 258 E C 2.043 178.678 176.600 0.058 0.000 0.979 258 E CA 0.795 57.238 56.400 0.071 0.000 0.814 258 E CB -0.424 29.300 29.700 0.039 0.000 0.762 258 E HN 0.229 nan 8.360 nan 0.000 0.460 259 N N -0.178 118.549 118.700 0.044 0.000 2.381 259 N HA -0.105 4.635 4.740 0.000 0.000 0.182 259 N C 0.982 176.541 175.510 0.083 0.000 1.025 259 N CA 0.655 53.728 53.050 0.039 0.000 0.888 259 N CB 0.122 38.610 38.487 0.001 0.000 0.965 259 N HN 0.238 nan 8.380 nan 0.000 0.438 260 L N 0.866 122.167 121.223 0.129 0.000 2.640 260 L HA 0.088 4.428 4.340 0.000 0.000 0.230 260 L C 1.830 178.761 176.870 0.103 0.000 1.123 260 L CA -0.065 54.877 54.840 0.169 0.000 0.900 260 L CB 0.075 42.305 42.059 0.286 0.000 1.146 260 L HN 0.071 nan 8.230 nan 0.000 0.484 261 K N -0.713 119.728 120.400 0.068 0.000 2.520 261 K HA -0.205 4.115 4.320 0.000 0.000 0.197 261 K C 0.607 177.214 176.600 0.011 0.000 1.044 261 K CA 1.595 57.895 56.287 0.023 0.000 0.938 261 K CB -0.194 32.316 32.500 0.016 0.000 0.767 261 K HN 0.203 nan 8.250 nan 0.000 0.481 262 D N 0.737 121.156 120.400 0.031 0.000 2.346 262 D HA 0.035 4.675 4.640 0.000 0.000 0.206 262 D C -0.229 176.081 176.300 0.017 0.000 1.001 262 D CA 0.235 54.249 54.000 0.025 0.000 0.871 262 D CB 0.224 41.047 40.800 0.040 0.000 0.943 262 D HN 0.242 nan 8.370 nan 0.000 0.518 263 N N 1.833 120.539 118.700 0.011 0.000 2.482 263 N HA -0.009 4.731 4.740 0.000 0.000 0.242 263 N C 0.662 176.098 175.510 -0.123 0.000 1.100 263 N CA -0.049 52.978 53.050 -0.038 0.000 0.946 263 N CB 1.391 39.840 38.487 -0.065 0.000 1.227 263 N HN 0.251 nan 8.380 nan 0.000 0.508 264 Q N 1.967 121.712 119.800 -0.092 0.000 2.170 264 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 264 Q C 1.731 177.642 176.000 -0.148 0.000 0.976 264 Q CA 1.153 56.896 55.803 -0.100 0.000 0.858 264 Q CB 0.249 28.951 28.738 -0.061 0.000 0.907 264 Q HN 0.467 nan 8.270 nan 0.000 0.433 265 V N 1.550 121.345 119.914 -0.199 0.000 2.407 265 V HA -0.206 3.914 4.120 0.000 0.000 0.248 265 V C 2.006 177.929 176.094 -0.285 0.000 1.055 265 V CA 1.850 64.017 62.300 -0.222 0.000 1.049 265 V CB -0.360 31.346 31.823 -0.194 0.000 0.662 265 V HN 0.578 nan 8.190 nan 0.000 0.455 266 I N -3.002 117.318 120.570 -0.416 0.000 3.793 266 I HA 0.047 4.217 4.170 0.000 0.000 0.315 266 I C 2.015 177.984 176.117 -0.246 0.000 1.275 266 I CA 0.525 61.606 61.300 -0.365 0.000 1.214 266 I CB -0.467 37.239 38.000 -0.491 0.000 1.018 266 I HN 0.260 nan 8.210 nan 0.000 0.439 267 Q N 1.622 121.301 119.800 -0.203 0.000 2.112 267 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 267 Q C 2.317 178.220 176.000 -0.162 0.000 0.987 267 Q CA 1.971 57.677 55.803 -0.162 0.000 0.858 267 Q CB -0.271 28.397 28.738 -0.117 0.000 0.905 267 Q HN 0.552 nan 8.270 nan 0.000 0.420 268 R N -0.041 120.376 120.500 -0.139 0.000 2.115 268 R HA -0.064 4.276 4.340 0.000 0.000 0.226 268 R C 2.086 178.310 176.300 -0.126 0.000 1.100 268 R CA 1.221 57.252 56.100 -0.114 0.000 0.980 268 R CB 0.106 30.356 30.300 -0.084 0.000 0.875 268 R HN 0.125 nan 8.270 nan 0.000 0.445 269 S N 0.851 116.462 115.700 -0.148 0.000 2.356 269 S HA -0.135 4.335 4.470 0.000 0.000 0.223 269 S C 1.909 176.373 174.600 -0.228 0.000 1.032 269 S CA 1.526 59.640 58.200 -0.142 0.000 1.005 269 S CB -0.120 63.000 63.200 -0.134 0.000 0.867 269 S HN 0.323 nan 8.310 nan 0.000 0.449 270 M N 1.220 120.596 119.600 -0.375 0.000 2.159 270 M HA -0.139 4.341 4.480 0.000 0.000 0.263 270 M C 1.554 177.556 176.300 -0.496 0.000 1.063 270 M CA 1.292 56.139 55.300 -0.754 0.000 1.110 270 M CB -0.716 31.349 32.600 -0.891 0.000 1.374 270 M HN 0.137 nan 8.290 nan 0.000 0.411 271 D N 0.772 121.006 120.400 -0.276 0.000 2.144 271 D HA -0.060 4.580 4.640 0.000 0.000 0.200 271 D C 1.883 178.122 176.300 -0.102 0.000 0.978 271 D CA 1.193 55.093 54.000 -0.166 0.000 0.833 271 D CB -0.211 40.520 40.800 -0.115 0.000 0.961 271 D HN 0.348 nan 8.370 nan 0.000 0.470 272 I N 0.335 120.856 120.570 -0.081 0.000 2.252 272 I HA -0.193 3.978 4.170 0.000 0.000 0.245 272 I C 2.225 178.359 176.117 0.027 0.000 1.102 272 I CA 0.669 61.965 61.300 -0.007 0.000 1.385 272 I CB -0.043 37.970 38.000 0.021 0.000 1.064 272 I HN -0.029 nan 8.210 nan 0.000 0.414 273 I N 0.539 121.112 120.570 0.006 0.000 2.179 273 I HA -0.314 3.856 4.170 0.000 0.000 0.242 273 I C 2.605 178.784 176.117 0.103 0.000 1.088 273 I CA 1.414 62.765 61.300 0.085 0.000 1.357 273 I CB -0.367 37.693 38.000 0.101 0.000 1.051 273 I HN 0.153 nan 8.210 nan 0.000 0.409 274 K N 0.538 120.978 120.400 0.068 0.000 2.032 274 K HA -0.302 4.018 4.320 0.000 0.000 0.209 274 K C 2.229 178.874 176.600 0.076 0.000 1.048 274 K CA 1.877 58.191 56.287 0.046 0.000 0.927 274 K CB -0.088 32.333 32.500 -0.133 0.000 0.712 274 K HN 0.099 nan 8.250 nan 0.000 0.441 275 Q N 1.163 121.003 119.800 0.067 0.000 2.124 275 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 275 Q C 1.451 177.552 176.000 0.167 0.000 0.977 275 Q CA 2.153 58.058 55.803 0.170 0.000 0.850 275 Q CB -0.284 28.521 28.738 0.111 0.000 0.901 275 Q HN 0.290 nan 8.270 nan 0.000 0.429 276 D N -1.010 119.427 120.400 0.062 0.000 2.149 276 D HA -0.091 4.549 4.640 0.000 0.000 0.201 276 D C 1.704 177.994 176.300 -0.018 0.000 0.972 276 D CA 1.193 55.164 54.000 -0.048 0.000 0.835 276 D CB -0.009 40.667 40.800 -0.206 0.000 0.966 276 D HN 0.354 nan 8.370 nan 0.000 0.476 277 M N -0.682 118.974 119.600 0.092 0.000 2.159 277 M HA -0.091 4.389 4.480 0.000 0.000 0.263 277 M C 1.926 178.396 176.300 0.283 0.000 1.063 277 M CA 0.847 56.248 55.300 0.168 0.000 1.110 277 M CB -0.351 32.442 32.600 0.320 0.000 1.374 277 M HN 0.080 nan 8.290 nan 0.000 0.411 278 F N 1.712 121.781 119.950 0.199 0.000 2.102 278 F HA -0.227 4.300 4.527 0.000 0.000 0.298 278 F C 2.433 178.270 175.800 0.061 0.000 1.105 278 F CA 1.635 59.740 58.000 0.173 0.000 1.239 278 F CB -0.603 38.492 39.000 0.158 0.000 0.991 278 F HN 0.098 nan 8.300 nan 0.000 0.474 279 Q N 0.774 120.409 119.800 -0.275 0.000 2.079 279 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 279 Q C 2.282 178.146 176.000 -0.226 0.000 0.974 279 Q CA 1.807 57.370 55.803 -0.400 0.000 0.840 279 Q CB -0.444 28.145 28.738 -0.247 0.000 0.898 279 Q HN 0.484 nan 8.270 nan 0.000 0.430 280 K N -0.736 119.599 120.400 -0.108 0.000 2.116 280 K HA -0.034 4.287 4.320 0.000 0.000 0.203 280 K C 1.828 178.436 176.600 0.013 0.000 1.052 280 K CA 0.676 56.928 56.287 -0.059 0.000 0.952 280 K CB -0.048 32.419 32.500 -0.055 0.000 0.729 280 K HN 0.029 nan 8.250 nan 0.000 0.446 281 F N 0.630 120.503 119.950 -0.129 0.000 2.387 281 F HA 0.146 4.673 4.527 0.000 0.000 0.294 281 F C 1.095 176.795 175.800 -0.168 0.000 1.093 281 F CA 0.735 58.647 58.000 -0.148 0.000 1.420 281 F CB 0.415 39.310 39.000 -0.176 0.000 1.086 281 F HN -0.177 nan 8.300 nan 0.000 0.531 282 L N 0.545 121.652 121.223 -0.193 0.000 2.910 282 L HA 0.179 4.519 4.340 0.000 0.000 0.252 282 L C 0.042 176.783 176.870 -0.216 0.000 1.195 282 L CA -0.088 54.601 54.840 -0.252 0.000 1.003 282 L CB -0.516 41.523 42.059 -0.034 0.000 1.328 282 L HN 0.070 nan 8.230 nan 0.000 0.540 283 N N 0.970 119.529 118.700 -0.236 0.000 2.678 283 N HA -0.247 4.493 4.740 0.000 0.000 0.249 283 N C 1.265 176.598 175.510 -0.296 0.000 1.119 283 N CA 1.073 53.989 53.050 -0.224 0.000 0.718 283 N CB -1.397 36.992 38.487 -0.163 0.000 1.060 283 N HN 0.666 nan 8.380 nan 0.000 0.552 284 G N -0.862 107.599 108.800 -0.565 0.000 2.175 284 G HA2 -0.372 3.588 3.960 0.000 0.000 0.265 284 G HA3 -0.372 3.588 3.960 0.000 0.000 0.265 284 G C 0.124 174.825 174.900 -0.333 0.000 0.979 284 G CA 0.890 45.477 45.100 -0.854 0.000 0.663 284 G HN 0.935 nan 8.290 nan 0.000 0.533 285 S N 0.465 116.106 115.700 -0.099 0.000 2.465 285 S HA 0.462 4.932 4.470 0.000 0.000 0.280 285 S C 1.835 176.607 174.600 0.286 0.000 1.232 285 S CA 0.839 59.082 58.200 0.073 0.000 1.066 285 S CB 0.740 63.952 63.200 0.019 0.000 0.929 285 S HN 1.401 nan 8.310 nan 0.000 0.494 286 S N 3.941 119.800 115.700 0.265 0.000 2.453 286 S HA -0.027 4.443 4.470 0.000 0.000 0.231 286 S C 1.268 175.947 174.600 0.131 0.000 1.005 286 S CA 0.681 59.029 58.200 0.247 0.000 0.949 286 S CB -0.330 62.983 63.200 0.188 0.000 0.774 286 S HN 0.859 nan 8.310 nan 0.000 0.510 287 E N 1.342 121.604 120.200 0.104 0.000 2.072 287 E HA -0.023 4.327 4.350 0.000 0.000 0.190 287 E C 2.127 178.775 176.600 0.081 0.000 0.982 287 E CA 0.872 57.315 56.400 0.071 0.000 0.803 287 E CB -0.075 29.654 29.700 0.049 0.000 0.755 287 E HN 0.572 nan 8.360 nan 0.000 0.453 288 K N 0.591 121.045 120.400 0.091 0.000 2.097 288 K HA -0.129 4.191 4.320 0.000 0.000 0.205 288 K C 2.206 178.885 176.600 0.132 0.000 1.050 288 K CA 0.630 56.966 56.287 0.082 0.000 0.938 288 K CB -0.097 32.420 32.500 0.028 0.000 0.718 288 K HN 0.034 nan 8.250 nan 0.000 0.442 289 L N 1.807 123.131 121.223 0.168 0.000 2.056 289 L HA -0.153 4.187 4.340 0.000 0.000 0.207 289 L C 2.224 179.180 176.870 0.144 0.000 1.078 289 L CA 1.769 56.700 54.840 0.151 0.000 0.749 289 L CB -0.330 41.698 42.059 -0.051 0.000 0.901 289 L HN 0.158 nan 8.230 nan 0.000 0.433 290 E N -0.776 119.479 120.200 0.093 0.000 2.077 290 E HA -0.248 4.102 4.350 0.000 0.000 0.193 290 E C 1.672 178.330 176.600 0.095 0.000 0.989 290 E CA 1.504 57.948 56.400 0.075 0.000 0.800 290 E CB -0.016 29.713 29.700 0.048 0.000 0.746 290 E HN 0.540 nan 8.360 nan 0.000 0.452 291 D N -0.083 120.381 120.400 0.107 0.000 2.097 291 D HA -0.167 4.473 4.640 0.000 0.000 0.195 291 D C 1.605 177.988 176.300 0.139 0.000 0.989 291 D CA 0.831 54.892 54.000 0.101 0.000 0.827 291 D CB -0.455 40.401 40.800 0.094 0.000 0.966 291 D HN 0.191 nan 8.370 nan 0.000 0.456 292 F N 1.612 121.573 119.950 0.020 0.000 2.069 292 F HA -0.170 4.357 4.527 0.000 0.000 0.298 292 F C 2.153 177.965 175.800 0.020 0.000 1.113 292 F CA 1.517 59.525 58.000 0.012 0.000 1.214 292 F CB -0.021 38.987 39.000 0.014 0.000 0.978 292 F HN -0.188 nan 8.300 nan 0.000 0.474 293 K N 0.195 120.712 120.400 0.195 0.000 2.063 293 K HA -0.230 4.090 4.320 0.000 0.000 0.208 293 K C 2.243 178.840 176.600 -0.005 0.000 1.048 293 K CA 1.666 58.008 56.287 0.092 0.000 0.928 293 K CB -0.270 32.319 32.500 0.148 0.000 0.713 293 K HN 0.189 nan 8.250 nan 0.000 0.442 294 K N 1.072 121.479 120.400 0.011 0.000 2.026 294 K HA -0.141 4.179 4.320 0.000 0.000 0.208 294 K C 1.992 178.562 176.600 -0.050 0.000 1.048 294 K CA 1.239 57.520 56.287 -0.010 0.000 0.929 294 K CB -0.064 32.440 32.500 0.007 0.000 0.713 294 K HN 0.086 nan 8.250 nan 0.000 0.439 295 L N 1.434 122.609 121.223 -0.080 0.000 2.046 295 L HA -0.168 4.173 4.340 0.000 0.000 0.208 295 L C 2.504 179.272 176.870 -0.170 0.000 1.077 295 L CA 1.196 55.967 54.840 -0.115 0.000 0.747 295 L CB -0.601 41.387 42.059 -0.118 0.000 0.896 295 L HN 0.374 nan 8.230 nan 0.000 0.432 296 I N -2.834 117.573 120.570 -0.272 0.000 2.830 296 I HA -0.207 3.963 4.170 0.000 0.000 0.263 296 I C 1.871 177.906 176.117 -0.136 0.000 1.230 296 I CA 1.183 62.324 61.300 -0.264 0.000 1.480 296 I CB -0.309 37.441 38.000 -0.417 0.000 1.095 296 I HN 0.298 nan 8.210 nan 0.000 0.455 297 Q N 1.261 121.005 119.800 -0.094 0.000 2.360 297 Q HA 0.357 4.697 4.340 0.000 0.000 0.202 297 Q C 0.305 176.281 176.000 -0.041 0.000 0.915 297 Q CA -0.134 55.638 55.803 -0.051 0.000 0.943 297 Q CB 0.444 29.165 28.738 -0.029 0.000 1.064 297 Q HN 0.557 nan 8.270 nan 0.000 0.511 298 I N 4.010 124.551 120.570 -0.048 0.000 2.517 298 I HA 0.078 4.248 4.170 0.000 0.000 0.285 298 I C -1.734 174.365 176.117 -0.029 0.000 1.106 298 I CA -1.600 59.680 61.300 -0.034 0.000 1.402 298 I CB 0.248 38.227 38.000 -0.034 0.000 1.399 298 I HN -0.027 nan 8.210 nan 0.000 0.535 299 P HA 0.067 nan 4.420 nan 0.000 0.277 299 P C 0.395 177.687 177.300 -0.014 0.000 1.240 299 P CA -0.273 62.817 63.100 -0.016 0.000 0.798 299 P CB 1.720 33.413 31.700 -0.012 0.000 0.979 300 V N -1.954 117.953 119.914 -0.012 0.000 3.578 300 V HA 0.091 4.211 4.120 0.000 0.000 0.290 300 V C 0.903 176.993 176.094 -0.007 0.000 1.376 300 V CA 0.823 63.117 62.300 -0.010 0.000 1.083 300 V CB -0.705 31.113 31.823 -0.010 0.000 0.911 300 V HN 0.515 nan 8.190 nan 0.000 0.433 301 D N -0.509 119.887 120.400 -0.006 0.000 2.368 301 D HA 0.070 4.710 4.640 0.000 0.000 0.218 301 D C 0.251 176.548 176.300 -0.004 0.000 1.112 301 D CA -0.067 53.930 54.000 -0.005 0.000 0.834 301 D CB -0.070 40.728 40.800 -0.004 0.000 0.953 301 D HN 0.532 nan 8.370 nan 0.000 0.505 302 D N 1.141 121.538 120.400 -0.005 0.000 2.373 302 D HA 0.021 4.662 4.640 0.000 0.000 0.227 302 D C 1.147 177.444 176.300 -0.003 0.000 1.091 302 D CA -0.604 53.394 54.000 -0.004 0.000 0.840 302 D CB 1.601 42.398 40.800 -0.005 0.000 1.060 302 D HN -0.044 nan 8.370 nan 0.000 0.502 303 L N 4.836 126.057 121.223 -0.003 0.000 2.081 303 L HA -0.205 4.135 4.340 0.000 0.000 0.212 303 L C 2.266 179.135 176.870 -0.002 0.000 1.080 303 L CA 1.912 56.751 54.840 -0.002 0.000 0.754 303 L CB -0.543 41.515 42.059 -0.001 0.000 0.893 303 L HN 0.597 nan 8.230 nan 0.000 0.433 304 Q N -0.623 119.176 119.800 -0.002 0.000 2.084 304 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 304 Q C 2.305 178.304 176.000 -0.002 0.000 0.978 304 Q CA 2.185 57.987 55.803 -0.002 0.000 0.844 304 Q CB -0.163 28.574 28.738 -0.002 0.000 0.898 304 Q HN 0.670 nan 8.270 nan 0.000 0.426 305 I N 0.349 120.917 120.570 -0.003 0.000 2.439 305 I HA -0.270 3.900 4.170 0.000 0.000 0.251 305 I C 2.303 178.418 176.117 -0.004 0.000 1.139 305 I CA 0.953 62.250 61.300 -0.004 0.000 1.438 305 I CB -0.108 37.888 38.000 -0.006 0.000 1.085 305 I HN 0.301 nan 8.210 nan 0.000 0.427 306 Q N 0.377 120.175 119.800 -0.003 0.000 2.084 306 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 306 Q C 2.330 178.328 176.000 -0.002 0.000 0.978 306 Q CA 1.451 57.252 55.803 -0.003 0.000 0.844 306 Q CB -0.102 28.634 28.738 -0.002 0.000 0.898 306 Q HN 0.431 nan 8.270 nan 0.000 0.426 307 R N 0.549 121.048 120.500 -0.001 0.000 2.081 307 R HA -0.084 4.256 4.340 0.000 0.000 0.235 307 R C 2.214 178.514 176.300 -0.000 0.000 1.131 307 R CA 1.116 57.216 56.100 -0.001 0.000 0.960 307 R CB -0.040 30.260 30.300 -0.000 0.000 0.856 307 R HN 0.117 nan 8.270 nan 0.000 0.436 308 K N 0.282 120.682 120.400 -0.001 0.000 2.026 308 K HA -0.087 4.233 4.320 0.000 0.000 0.208 308 K C 2.195 178.795 176.600 -0.000 0.000 1.048 308 K CA 1.396 57.682 56.287 -0.001 0.000 0.929 308 K CB -0.186 32.313 32.500 -0.001 0.000 0.713 308 K HN 0.152 nan 8.250 nan 0.000 0.439 309 A N 1.712 124.531 122.820 -0.001 0.000 1.902 309 A HA -0.154 4.166 4.320 0.000 0.000 0.217 309 A C 2.067 179.651 177.584 0.000 0.000 1.181 309 A CA 1.244 53.280 52.037 -0.001 0.000 0.623 309 A CB -0.400 18.599 19.000 -0.003 0.000 0.818 309 A HN 0.109 nan 8.150 nan 0.000 0.443 310 I N 0.673 121.243 120.570 0.000 0.000 2.315 310 I HA -0.192 3.979 4.170 0.000 0.000 0.248 310 I C 2.223 178.341 176.117 0.002 0.000 1.117 310 I CA 1.328 62.629 61.300 0.001 0.000 1.404 310 I CB -1.496 36.505 38.000 0.001 0.000 1.071 310 I HN 0.521 nan 8.210 nan 0.000 0.419 311 N N 1.263 119.964 118.700 0.001 0.000 2.381 311 N HA -0.175 4.565 4.740 0.000 0.000 0.182 311 N C 1.052 176.563 175.510 0.002 0.000 1.025 311 N CA 0.900 53.951 53.050 0.002 0.000 0.888 311 N CB 0.252 38.740 38.487 0.001 0.000 0.965 311 N HN 0.486 nan 8.380 nan 0.000 0.438 312 E N 0.073 120.274 120.200 0.002 0.000 2.465 312 E HA 0.015 4.365 4.350 0.000 0.000 0.195 312 E C 1.129 177.731 176.600 0.004 0.000 1.028 312 E CA -0.397 56.005 56.400 0.003 0.000 0.899 312 E CB 0.384 30.086 29.700 0.003 0.000 1.032 312 E HN 0.138 nan 8.360 nan 0.000 0.468 313 L N 0.885 122.110 121.223 0.004 0.000 2.083 313 L HA -0.138 4.202 4.340 0.000 0.000 0.209 313 L C 1.765 178.638 176.870 0.005 0.000 1.083 313 L CA 1.568 56.411 54.840 0.004 0.000 0.752 313 L CB -0.230 41.832 42.059 0.004 0.000 0.899 313 L HN 0.196 nan 8.230 nan 0.000 0.433 314 I N -0.855 119.717 120.570 0.005 0.000 2.252 314 I HA -0.325 3.845 4.170 0.000 0.000 0.245 314 I C 2.360 178.480 176.117 0.006 0.000 1.102 314 I CA 1.250 62.553 61.300 0.005 0.000 1.385 314 I CB -0.260 37.742 38.000 0.004 0.000 1.064 314 I HN 0.201 nan 8.210 nan 0.000 0.414 315 K N 0.088 120.492 120.400 0.006 0.000 2.057 315 K HA -0.116 4.204 4.320 0.000 0.000 0.207 315 K C 2.084 178.689 176.600 0.007 0.000 1.049 315 K CA 1.175 57.466 56.287 0.006 0.000 0.931 315 K CB -0.236 32.267 32.500 0.006 0.000 0.714 315 K HN 0.144 nan 8.250 nan 0.000 0.440 316 V N 1.615 121.533 119.914 0.008 0.000 2.261 316 V HA -0.271 3.849 4.120 0.000 0.000 0.246 316 V C 2.345 178.445 176.094 0.011 0.000 1.047 316 V CA 1.566 63.872 62.300 0.009 0.000 1.015 316 V CB -0.336 31.492 31.823 0.008 0.000 0.642 316 V HN 0.342 nan 8.190 nan 0.000 0.446 317 M N 0.154 119.760 119.600 0.010 0.000 2.149 317 M HA -0.150 4.331 4.480 0.000 0.000 0.261 317 M C 1.996 178.302 176.300 0.010 0.000 1.064 317 M CA 1.548 56.854 55.300 0.010 0.000 1.102 317 M CB -1.698 30.907 32.600 0.009 0.000 1.369 317 M HN 0.407 nan 8.290 nan 0.000 0.408 318 N N 0.620 119.325 118.700 0.009 0.000 2.188 318 N HA -0.154 4.586 4.740 0.000 0.000 0.184 318 N C 1.389 176.904 175.510 0.009 0.000 1.018 318 N CA 1.356 54.411 53.050 0.008 0.000 0.858 318 N CB -0.514 37.978 38.487 0.007 0.000 0.989 318 N HN 0.427 nan 8.380 nan 0.000 0.426 319 D N 0.388 120.795 120.400 0.010 0.000 2.178 319 D HA -0.018 4.622 4.640 0.000 0.000 0.202 319 D C 1.630 177.939 176.300 0.014 0.000 0.974 319 D CA 0.539 54.546 54.000 0.012 0.000 0.841 319 D CB 0.045 40.853 40.800 0.012 0.000 0.953 319 D HN 0.179 nan 8.370 nan 0.000 0.478 320 L N 0.487 121.720 121.223 0.016 0.000 2.552 320 L HA 0.034 4.375 4.340 0.000 0.000 0.227 320 L C 1.095 177.976 176.870 0.017 0.000 1.146 320 L CA 0.151 55.002 54.840 0.019 0.000 0.858 320 L CB -1.218 40.853 42.059 0.021 0.000 0.969 320 L HN 0.113 nan 8.230 nan 0.000 0.451 321 S N 0.000 115.708 115.700 0.014 0.000 2.498 321 S HA 0.000 4.470 4.470 0.000 0.000 0.327 321 S CA 0.000 58.207 58.200 0.011 0.000 1.107 321 S CB 0.000 63.206 63.200 0.010 0.000 0.593 321 S HN 0.000 nan 8.310 nan 0.000 0.517